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 1g3k_1_C DATA FIRST_RESID 1 DATA SEQUENCE TTIVSVRRNG QVVVGGDGQV SLGNTVMKGN ARKVRRLYNG KVLAGFAGGT DATA SEQUENCE ADAFTLFELF ERKLEMHQGH LLKSAVELAK DWRTDRALRK LEAMLIVADE DATA SEQUENCE KESLIITGIG DVVQPEEDQI LAIGSGGNYA LSAARALVEN TELSAHEIVE DATA SEQUENCE KSLRIAGDIC VFTNTNFTIE ELP 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.725 174.700 0.042 0.000 1.109 1 T CA 0.000 62.127 62.100 0.045 0.000 1.349 1 T CB 0.000 68.850 68.868 -0.030 0.000 0.612 2 T N 3.289 117.857 114.554 0.023 0.000 2.928 2 T HA 0.644 4.994 4.350 -0.000 0.000 0.296 2 T C -1.000 173.679 174.700 -0.034 0.000 1.000 2 T CA -0.656 61.446 62.100 0.004 0.000 0.989 2 T CB 0.748 69.632 68.868 0.028 0.000 1.005 2 T HN 0.398 nan 8.240 nan 0.000 0.442 3 I N 3.253 123.796 120.570 -0.046 0.000 2.465 3 I HA 0.688 4.858 4.170 -0.000 0.000 0.291 3 I C -0.463 175.622 176.117 -0.054 0.000 1.014 3 I CA -1.055 60.213 61.300 -0.052 0.000 1.093 3 I CB 1.672 39.653 38.000 -0.032 0.000 1.267 3 I HN 0.380 nan 8.210 nan 0.000 0.431 4 V N 4.928 124.799 119.914 -0.071 0.000 2.841 4 V HA 0.728 4.848 4.120 -0.000 0.000 0.310 4 V C -0.940 175.115 176.094 -0.063 0.000 1.090 4 V CA -0.163 62.095 62.300 -0.069 0.000 0.930 4 V CB 2.408 34.175 31.823 -0.092 0.000 1.014 4 V HN 0.866 nan 8.190 nan 0.000 0.425 5 S N 4.172 119.845 115.700 -0.044 0.000 2.538 5 S HA 0.889 5.359 4.470 -0.000 0.000 0.288 5 S C -1.519 173.064 174.600 -0.028 0.000 1.108 5 S CA -0.428 57.753 58.200 -0.033 0.000 0.971 5 S CB 1.708 64.901 63.200 -0.013 0.000 1.041 5 S HN 0.869 nan 8.310 nan 0.000 0.483 6 V N 4.639 124.538 119.914 -0.025 0.000 2.841 6 V HA 0.642 4.762 4.120 -0.000 0.000 0.310 6 V C -0.358 175.735 176.094 -0.002 0.000 1.090 6 V CA -0.875 61.416 62.300 -0.016 0.000 0.930 6 V CB 2.093 33.902 31.823 -0.022 0.000 1.014 6 V HN 0.877 nan 8.190 nan 0.000 0.425 7 R N 3.793 124.296 120.500 0.005 0.000 2.439 7 R HA 0.683 5.023 4.340 -0.000 0.000 0.310 7 R C -1.000 175.308 176.300 0.013 0.000 0.955 7 R CA -0.674 55.434 56.100 0.013 0.000 0.853 7 R CB 1.199 31.508 30.300 0.015 0.000 1.171 7 R HN 0.710 nan 8.270 nan 0.000 0.449 8 R N 3.687 124.198 120.500 0.017 0.000 2.515 8 R HA 0.170 4.510 4.340 -0.000 0.000 0.278 8 R C -0.985 175.326 176.300 0.019 0.000 1.107 8 R CA -0.624 55.485 56.100 0.016 0.000 0.945 8 R CB 1.384 31.693 30.300 0.015 0.000 1.219 8 R HN 0.881 nan 8.270 nan 0.000 0.434 9 N N 1.784 120.494 118.700 0.016 0.000 2.714 9 N HA -0.222 4.518 4.740 -0.000 0.000 0.253 9 N C 0.699 176.219 175.510 0.017 0.000 1.024 9 N CA 1.636 54.696 53.050 0.015 0.000 0.726 9 N CB -0.925 37.571 38.487 0.015 0.000 0.908 9 N HN 1.110 nan 8.380 nan 0.000 0.542 10 G N -0.846 107.965 108.800 0.018 0.000 2.205 10 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.261 10 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.261 10 G C -0.100 174.814 174.900 0.023 0.000 0.980 10 G CA 0.850 45.962 45.100 0.020 0.000 0.632 10 G HN 0.756 nan 8.290 nan 0.000 0.533 11 Q N 0.231 120.046 119.800 0.026 0.000 2.293 11 Q HA 0.623 4.963 4.340 -0.000 0.000 0.261 11 Q C -0.809 175.210 176.000 0.033 0.000 0.960 11 Q CA -0.768 55.055 55.803 0.033 0.000 0.882 11 Q CB 1.945 30.707 28.738 0.040 0.000 1.275 11 Q HN 0.301 nan 8.270 nan 0.000 0.445 12 V N 4.514 124.449 119.914 0.035 0.000 2.444 12 V HA 0.511 4.631 4.120 -0.000 0.000 0.294 12 V C -0.635 175.478 176.094 0.031 0.000 1.022 12 V CA -0.698 61.620 62.300 0.030 0.000 0.850 12 V CB 1.630 33.471 31.823 0.030 0.000 0.992 12 V HN 0.658 nan 8.190 nan 0.000 0.426 13 V N 5.053 124.977 119.914 0.018 0.000 2.735 13 V HA 0.648 4.768 4.120 -0.000 0.000 0.310 13 V C -0.541 175.541 176.094 -0.020 0.000 1.061 13 V CA -0.677 61.625 62.300 0.004 0.000 0.913 13 V CB 2.368 34.181 31.823 -0.017 0.000 1.005 13 V HN 0.585 nan 8.190 nan 0.000 0.428 14 V N 2.648 122.550 119.914 -0.021 0.000 2.525 14 V HA 0.892 5.012 4.120 -0.000 0.000 0.299 14 V C 0.363 176.432 176.094 -0.042 0.000 1.034 14 V CA -0.151 62.135 62.300 -0.025 0.000 0.863 14 V CB 1.745 33.570 31.823 0.003 0.000 0.999 14 V HN 1.047 nan 8.190 nan 0.000 0.423 15 G N 2.121 110.876 108.800 -0.075 0.000 2.574 15 G HA2 0.849 4.809 3.960 -0.000 0.000 0.299 15 G HA3 0.849 4.809 3.960 -0.000 0.000 0.299 15 G C -0.578 174.275 174.900 -0.079 0.000 1.298 15 G CA -0.380 44.665 45.100 -0.091 0.000 0.952 15 G HN 1.103 nan 8.290 nan 0.000 0.477 16 G N -0.080 108.701 108.800 -0.032 0.000 2.704 16 G HA2 0.592 4.552 3.960 -0.000 0.000 0.293 16 G HA3 0.592 4.552 3.960 -0.000 0.000 0.293 16 G C -0.928 174.041 174.900 0.115 0.000 1.421 16 G CA -0.515 44.577 45.100 -0.012 0.000 0.870 16 G HN 0.763 nan 8.290 nan 0.000 0.492 17 D N -0.988 119.497 120.400 0.143 0.000 2.447 17 D HA 0.459 5.099 4.640 -0.000 0.000 0.265 17 D C 0.845 177.221 176.300 0.126 0.000 1.250 17 D CA 0.051 54.221 54.000 0.283 0.000 1.046 17 D CB 1.644 42.594 40.800 0.249 0.000 1.095 17 D HN 0.678 nan 8.370 nan 0.000 0.555 18 G N -1.297 107.557 108.800 0.090 0.000 3.596 18 G HA2 0.020 3.980 3.960 -0.000 0.000 0.274 18 G HA3 0.020 3.980 3.960 -0.000 0.000 0.274 18 G C 0.269 175.191 174.900 0.036 0.000 1.007 18 G CA -0.288 44.839 45.100 0.045 0.000 0.825 18 G HN 0.504 nan 8.290 nan 0.000 0.508 19 Q N 1.064 120.893 119.800 0.049 0.000 2.286 19 Q HA 0.502 4.842 4.340 -0.000 0.000 0.257 19 Q C -1.148 174.888 176.000 0.059 0.000 0.941 19 Q CA -0.150 55.688 55.803 0.058 0.000 0.912 19 Q CB 1.496 30.283 28.738 0.082 0.000 1.192 19 Q HN -0.007 nan 8.270 nan 0.000 0.410 20 V N 3.413 123.361 119.914 0.057 0.000 2.487 20 V HA 0.405 4.525 4.120 -0.000 0.000 0.298 20 V C -0.746 175.388 176.094 0.066 0.000 1.028 20 V CA -0.603 61.726 62.300 0.048 0.000 0.860 20 V CB 1.923 33.767 31.823 0.035 0.000 0.991 20 V HN 0.805 nan 8.190 nan 0.000 0.427 21 S N 5.014 120.759 115.700 0.075 0.000 2.503 21 S HA 0.745 5.215 4.470 -0.000 0.000 0.301 21 S C -0.822 173.806 174.600 0.047 0.000 1.087 21 S CA -0.510 57.755 58.200 0.108 0.000 1.042 21 S CB 1.859 65.219 63.200 0.267 0.000 1.043 21 S HN 0.597 nan 8.310 nan 0.000 0.489 22 L N 3.175 124.432 121.223 0.056 0.000 2.316 22 L HA 0.724 5.064 4.340 -0.000 0.000 0.280 22 L C 0.606 177.505 176.870 0.049 0.000 1.006 22 L CA 0.915 55.771 54.840 0.027 0.000 0.836 22 L CB -0.088 41.984 42.059 0.021 0.000 1.221 22 L HN 0.966 nan 8.230 nan 0.000 0.418 23 G N 4.672 113.491 108.800 0.033 0.000 2.550 23 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.277 23 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.277 23 G C 0.352 175.348 174.900 0.159 0.000 1.190 23 G CA 0.341 45.478 45.100 0.061 0.000 0.971 23 G HN 0.711 nan 8.290 nan 0.000 0.559 24 N N 2.213 121.010 118.700 0.163 0.000 2.376 24 N HA 0.306 5.046 4.740 -0.000 0.000 0.249 24 N C 0.448 176.035 175.510 0.130 0.000 1.140 24 N CA 1.032 54.211 53.050 0.215 0.000 0.870 24 N CB 0.456 39.027 38.487 0.141 0.000 1.124 24 N HN 1.018 nan 8.380 nan 0.000 0.505 25 T N -3.375 111.254 114.554 0.125 0.000 2.907 25 T HA 0.486 4.836 4.350 -0.000 0.000 0.292 25 T C -0.104 174.650 174.700 0.089 0.000 1.043 25 T CA -0.698 61.449 62.100 0.078 0.000 1.003 25 T CB 1.960 70.858 68.868 0.050 0.000 1.084 25 T HN -0.229 nan 8.240 nan 0.000 0.483 26 V N 2.917 122.868 119.914 0.061 0.000 2.408 26 V HA 0.492 4.612 4.120 -0.000 0.000 0.267 26 V C 1.647 177.767 176.094 0.043 0.000 1.047 26 V CA 0.380 62.715 62.300 0.058 0.000 0.937 26 V CB 0.102 31.947 31.823 0.037 0.000 0.999 26 V HN 1.162 nan 8.190 nan 0.000 0.472 27 M N 4.229 123.856 119.600 0.045 0.000 2.466 27 M HA 0.377 4.857 4.480 -0.000 0.000 0.265 27 M C 0.778 177.095 176.300 0.027 0.000 1.122 27 M CA 1.338 56.657 55.300 0.031 0.000 1.157 27 M CB -0.297 32.320 32.600 0.028 0.000 1.352 27 M HN 0.642 nan 8.290 nan 0.000 0.464 28 K N -1.615 118.804 120.400 0.031 0.000 2.568 28 K HA 0.571 4.891 4.320 -0.000 0.000 0.273 28 K C 0.130 176.747 176.600 0.029 0.000 0.951 28 K CA 0.138 56.442 56.287 0.028 0.000 0.854 28 K CB 1.654 34.173 32.500 0.031 0.000 1.424 28 K HN 0.184 nan 8.250 nan 0.000 0.427 29 G N 1.304 110.117 108.800 0.020 0.000 3.274 29 G HA2 0.032 3.992 3.960 -0.000 0.000 0.250 29 G HA3 0.032 3.992 3.960 -0.000 0.000 0.250 29 G C -0.040 174.864 174.900 0.007 0.000 1.024 29 G CA -0.168 44.940 45.100 0.012 0.000 0.840 29 G HN 0.667 nan 8.290 nan 0.000 0.522 30 N N 0.618 119.330 118.700 0.019 0.000 2.416 30 N HA 0.371 5.111 4.740 -0.000 0.000 0.267 30 N C 0.392 175.931 175.510 0.048 0.000 1.294 30 N CA -0.178 52.886 53.050 0.023 0.000 0.891 30 N CB 0.503 39.002 38.487 0.019 0.000 1.238 30 N HN 0.097 nan 8.380 nan 0.000 0.508 31 A N 0.988 123.840 122.820 0.053 0.000 2.466 31 A HA 0.281 4.601 4.320 -0.000 0.000 0.238 31 A C 0.288 177.927 177.584 0.091 0.000 1.074 31 A CA -0.366 51.719 52.037 0.080 0.000 0.774 31 A CB 0.309 19.349 19.000 0.066 0.000 1.015 31 A HN 0.475 nan 8.150 nan 0.000 0.498 32 R N 1.293 121.882 120.500 0.148 0.000 2.247 32 R HA 0.290 4.630 4.340 -0.000 0.000 0.329 32 R C 0.024 176.454 176.300 0.216 0.000 1.014 32 R CA -0.216 55.983 56.100 0.166 0.000 0.907 32 R CB 0.270 30.685 30.300 0.191 0.000 1.146 32 R HN 0.780 nan 8.270 nan 0.000 0.499 33 K N 1.886 122.320 120.400 0.057 0.000 2.374 33 K HA 0.153 4.473 4.320 -0.000 0.000 0.196 33 K C -0.315 176.324 176.600 0.064 0.000 1.023 33 K CA 0.114 56.290 56.287 -0.185 0.000 1.103 33 K CB 1.084 33.278 32.500 -0.510 0.000 0.848 33 K HN 0.202 nan 8.250 nan 0.000 0.528 34 V N 2.354 122.370 119.914 0.169 0.000 2.540 34 V HA 0.389 4.509 4.120 -0.000 0.000 0.302 34 V C -0.369 175.830 176.094 0.176 0.000 1.035 34 V CA -0.992 61.410 62.300 0.170 0.000 0.873 34 V CB 1.719 33.591 31.823 0.082 0.000 0.992 34 V HN 0.124 nan 8.190 nan 0.000 0.428 35 R N 3.186 123.758 120.500 0.121 0.000 2.837 35 R HA 0.629 4.969 4.340 -0.000 0.000 0.271 35 R C -0.881 175.387 176.300 -0.054 0.000 0.993 35 R CA -0.960 55.164 56.100 0.041 0.000 0.931 35 R CB 2.325 32.645 30.300 0.035 0.000 1.206 35 R HN 0.594 nan 8.270 nan 0.000 0.474 36 R N 1.471 121.948 120.500 -0.038 0.000 2.265 36 R HA 0.537 4.877 4.340 -0.000 0.000 0.319 36 R C -0.137 176.130 176.300 -0.055 0.000 1.006 36 R CA -0.467 55.612 56.100 -0.036 0.000 0.880 36 R CB 0.958 31.253 30.300 -0.008 0.000 1.077 36 R HN 0.344 nan 8.270 nan 0.000 0.454 37 L N 1.765 122.963 121.223 -0.042 0.000 2.271 37 L HA 0.389 4.729 4.340 -0.000 0.000 0.265 37 L C -0.233 176.703 176.870 0.110 0.000 1.013 37 L CA -1.253 53.584 54.840 -0.006 0.000 0.820 37 L CB 0.558 42.594 42.059 -0.038 0.000 1.352 37 L HN 0.572 nan 8.230 nan 0.000 0.443 38 Y N 2.252 122.512 120.300 -0.067 0.000 3.001 38 Y HA -0.321 4.229 4.550 0.000 0.000 0.187 38 Y C 0.691 176.556 175.900 -0.058 0.000 1.462 38 Y CA 0.950 59.007 58.100 -0.071 0.000 0.936 38 Y CB -1.678 36.729 38.460 -0.089 0.000 1.337 38 Y HN 0.882 nan 8.280 nan 0.000 0.428 39 N N -0.862 117.777 118.700 -0.102 0.000 2.735 39 N HA 0.050 4.790 4.740 -0.000 0.000 0.248 39 N C 2.299 177.750 175.510 -0.098 0.000 1.083 39 N CA 1.644 54.605 53.050 -0.148 0.000 0.703 39 N CB -2.030 36.291 38.487 -0.277 0.000 1.005 39 N HN 2.457 nan 8.380 nan 0.000 0.550 40 G N -1.997 106.779 108.800 -0.040 0.000 2.166 40 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.260 40 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.260 40 G C 0.945 175.843 174.900 -0.004 0.000 0.986 40 G CA 1.154 46.243 45.100 -0.018 0.000 0.683 40 G HN 0.913 nan 8.290 nan 0.000 0.527 41 K N -0.747 119.659 120.400 0.010 0.000 2.367 41 K HA 0.369 4.689 4.320 -0.000 0.000 0.194 41 K C 0.717 177.380 176.600 0.104 0.000 1.027 41 K CA 0.362 56.676 56.287 0.045 0.000 1.075 41 K CB 0.988 33.503 32.500 0.025 0.000 0.845 41 K HN 0.374 nan 8.250 nan 0.000 0.529 42 V N 2.038 122.021 119.914 0.114 0.000 2.656 42 V HA 0.391 4.511 4.120 -0.000 0.000 0.307 42 V C -0.388 175.732 176.094 0.043 0.000 1.051 42 V CA -0.898 61.465 62.300 0.105 0.000 0.893 42 V CB 2.453 34.365 31.823 0.149 0.000 0.999 42 V HN -0.020 nan 8.190 nan 0.000 0.426 43 L N 3.785 125.026 121.223 0.030 0.000 2.317 43 L HA 0.922 5.262 4.340 -0.000 0.000 0.281 43 L C 0.029 176.876 176.870 -0.039 0.000 1.024 43 L CA -0.471 54.365 54.840 -0.006 0.000 0.810 43 L CB 1.778 43.846 42.059 0.015 0.000 1.240 43 L HN 0.762 nan 8.230 nan 0.000 0.427 44 A N 1.917 124.669 122.820 -0.113 0.000 2.455 44 A HA 0.873 5.193 4.320 -0.000 0.000 0.300 44 A C -0.478 177.146 177.584 0.068 0.000 1.040 44 A CA -0.337 51.606 52.037 -0.158 0.000 0.697 44 A CB 1.860 20.468 19.000 -0.653 0.000 1.265 44 A HN 0.754 nan 8.150 nan 0.000 0.407 45 G N 0.219 109.175 108.800 0.260 0.000 2.574 45 G HA2 0.845 4.805 3.960 -0.000 0.000 0.299 45 G HA3 0.845 4.805 3.960 -0.000 0.000 0.299 45 G C -0.997 174.204 174.900 0.501 0.000 1.298 45 G CA -0.593 44.718 45.100 0.351 0.000 0.952 45 G HN 1.494 nan 8.290 nan 0.000 0.477 46 F N -0.873 119.221 119.950 0.239 0.000 2.613 46 F HA 0.873 5.400 4.527 -0.000 0.000 0.310 46 F C -0.322 175.512 175.800 0.057 0.000 1.085 46 F CA -2.013 56.057 58.000 0.117 0.000 0.945 46 F CB 1.910 40.891 39.000 -0.031 0.000 1.298 46 F HN 0.728 nan 8.300 nan 0.000 0.455 47 A N 1.964 124.884 122.820 0.166 0.000 2.311 47 A HA 0.944 5.264 4.320 -0.000 0.000 0.306 47 A C 0.056 177.735 177.584 0.157 0.000 1.189 47 A CA -0.077 51.997 52.037 0.062 0.000 0.791 47 A CB 0.353 19.374 19.000 0.036 0.000 1.172 47 A HN 2.367 nan 8.150 nan 0.000 0.481 48 G N 0.686 109.576 108.800 0.149 0.000 2.315 48 G HA2 0.492 4.452 3.960 -0.000 0.000 0.296 48 G HA3 0.492 4.452 3.960 -0.000 0.000 0.296 48 G C 0.185 175.165 174.900 0.133 0.000 1.289 48 G CA -0.058 45.111 45.100 0.115 0.000 0.996 48 G HN 1.730 nan 8.290 nan 0.000 0.487 49 G N -0.650 108.159 108.800 0.014 0.000 2.353 49 G HA2 0.473 4.433 3.960 -0.000 0.000 0.239 49 G HA3 0.473 4.433 3.960 -0.000 0.000 0.239 49 G C 1.223 176.006 174.900 -0.195 0.000 1.295 49 G CA 1.126 46.187 45.100 -0.065 0.000 0.884 49 G HN 1.185 nan 8.290 nan 0.000 0.537 50 T N 2.675 117.085 114.554 -0.241 0.000 2.708 50 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 50 T C 2.857 176.969 174.700 -0.979 0.000 1.037 50 T CA 1.730 63.452 62.100 -0.630 0.000 1.146 50 T CB -0.248 68.327 68.868 -0.488 0.000 0.865 50 T HN 0.678 nan 8.240 nan 0.000 0.435 51 A N 2.151 124.621 122.820 -0.583 0.000 1.877 51 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 51 A C 2.095 179.462 177.584 -0.362 0.000 1.186 51 A CA 1.907 53.686 52.037 -0.429 0.000 0.620 51 A CB -0.802 18.060 19.000 -0.230 0.000 0.822 51 A HN 0.367 nan 8.150 nan 0.000 0.443 52 D N 0.190 120.389 120.400 -0.335 0.000 2.104 52 D HA -0.096 4.544 4.640 -0.000 0.000 0.194 52 D C 2.213 178.245 176.300 -0.448 0.000 0.994 52 D CA 1.772 55.587 54.000 -0.307 0.000 0.830 52 D CB -0.514 40.154 40.800 -0.220 0.000 0.959 52 D HN 0.436 nan 8.370 nan 0.000 0.452 53 A N 0.340 122.769 122.820 -0.652 0.000 1.902 53 A HA -0.156 4.163 4.320 -0.000 0.000 0.217 53 A C 1.977 179.019 177.584 -0.903 0.000 1.181 53 A CA 0.928 52.362 52.037 -1.005 0.000 0.623 53 A CB -0.828 17.078 19.000 -1.823 0.000 0.818 53 A HN 0.110 nan 8.150 nan 0.000 0.443 54 F N 0.833 120.301 119.950 -0.803 0.000 2.171 54 F HA -0.105 4.422 4.527 -0.000 0.000 0.300 54 F C 2.737 178.378 175.800 -0.266 0.000 1.090 54 F CA 1.397 59.134 58.000 -0.438 0.000 1.293 54 F CB -1.560 37.288 39.000 -0.254 0.000 1.013 54 F HN 0.163 nan 8.300 nan 0.000 0.486 55 T N 0.682 115.181 114.554 -0.091 0.000 2.746 55 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 55 T C 2.328 176.948 174.700 -0.132 0.000 1.039 55 T CA 1.047 63.088 62.100 -0.099 0.000 1.142 55 T CB -0.473 68.310 68.868 -0.141 0.000 0.866 55 T HN 0.151 nan 8.240 nan 0.000 0.444 56 L N -0.210 120.851 121.223 -0.270 0.000 2.141 56 L HA -0.005 4.335 4.340 -0.000 0.000 0.209 56 L C 2.316 179.210 176.870 0.041 0.000 1.094 56 L CA 0.895 55.573 54.840 -0.270 0.000 0.763 56 L CB -0.511 41.206 42.059 -0.570 0.000 0.908 56 L HN 0.186 nan 8.230 nan 0.000 0.437 57 F N 0.770 120.675 119.950 -0.075 0.000 2.134 57 F HA -0.171 4.356 4.527 0.000 0.000 0.299 57 F C 2.516 178.343 175.800 0.044 0.000 1.097 57 F CA 0.991 58.998 58.000 0.011 0.000 1.264 57 F CB -0.825 38.160 39.000 -0.025 0.000 1.001 57 F HN 0.147 nan 8.300 nan 0.000 0.479 58 E N -0.132 120.183 120.200 0.192 0.000 2.051 58 E HA -0.227 4.123 4.350 -0.000 0.000 0.192 58 E C 2.163 178.815 176.600 0.086 0.000 0.991 58 E CA 1.173 57.632 56.400 0.098 0.000 0.799 58 E CB -0.503 29.225 29.700 0.047 0.000 0.748 58 E HN 0.179 nan 8.360 nan 0.000 0.449 59 L N 0.511 121.781 121.223 0.077 0.000 2.083 59 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 59 L C 2.018 178.969 176.870 0.136 0.000 1.083 59 L CA 1.492 56.375 54.840 0.072 0.000 0.752 59 L CB -0.477 41.601 42.059 0.032 0.000 0.899 59 L HN 0.069 nan 8.230 nan 0.000 0.433 60 F N 0.677 120.637 119.950 0.016 0.000 2.134 60 F HA -0.161 4.366 4.527 -0.000 0.000 0.299 60 F C 2.338 178.117 175.800 -0.036 0.000 1.097 60 F CA 1.805 59.811 58.000 0.010 0.000 1.264 60 F CB -0.303 38.721 39.000 0.041 0.000 1.001 60 F HN 0.250 nan 8.300 nan 0.000 0.479 61 E N -0.165 120.014 120.200 -0.036 0.000 2.110 61 E HA -0.262 4.088 4.350 -0.000 0.000 0.193 61 E C 2.523 179.031 176.600 -0.154 0.000 0.988 61 E CA 1.404 57.713 56.400 -0.153 0.000 0.804 61 E CB -0.274 29.427 29.700 0.002 0.000 0.745 61 E HN 0.468 nan 8.360 nan 0.000 0.458 62 R N 1.760 122.220 120.500 -0.067 0.000 2.096 62 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 62 R C 1.994 178.244 176.300 -0.083 0.000 1.127 62 R CA 1.372 57.442 56.100 -0.051 0.000 0.968 62 R CB -0.775 29.519 30.300 -0.010 0.000 0.861 62 R HN -0.051 nan 8.270 nan 0.000 0.440 63 K N 0.564 120.908 120.400 -0.092 0.000 2.057 63 K HA 0.081 4.401 4.320 -0.000 0.000 0.206 63 K C 2.233 178.747 176.600 -0.142 0.000 1.050 63 K CA 1.189 57.460 56.287 -0.027 0.000 0.935 63 K CB -0.411 32.101 32.500 0.020 0.000 0.715 63 K HN 0.444 nan 8.250 nan 0.000 0.439 64 L N 0.961 121.909 121.223 -0.459 0.000 2.046 64 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 64 L C 2.279 178.926 176.870 -0.373 0.000 1.077 64 L CA 1.369 55.824 54.840 -0.641 0.000 0.747 64 L CB -0.375 40.923 42.059 -1.269 0.000 0.896 64 L HN 0.223 nan 8.230 nan 0.000 0.432 65 E N -0.415 119.658 120.200 -0.213 0.000 2.110 65 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 65 E C 2.285 178.829 176.600 -0.093 0.000 0.988 65 E CA 1.262 57.639 56.400 -0.038 0.000 0.804 65 E CB -0.074 29.623 29.700 -0.004 0.000 0.745 65 E HN 0.457 nan 8.360 nan 0.000 0.458 66 M N -0.575 118.924 119.600 -0.168 0.000 2.254 66 M HA -0.080 4.400 4.480 -0.000 0.000 0.265 66 M C 0.662 176.670 176.300 -0.486 0.000 1.066 66 M CA 1.203 56.311 55.300 -0.320 0.000 1.123 66 M CB 0.128 32.472 32.600 -0.426 0.000 1.388 66 M HN 0.099 nan 8.290 nan 0.000 0.425 67 H N -0.018 119.015 119.070 -0.062 0.000 2.490 67 H HA 0.203 4.759 4.556 -0.000 0.000 0.285 67 H C -0.310 175.009 175.328 -0.015 0.000 1.127 67 H CA -0.280 55.758 56.048 -0.016 0.000 0.993 67 H CB 0.161 29.921 29.762 -0.004 0.000 1.653 67 H HN 0.122 nan 8.280 nan 0.000 0.557 68 Q N 0.005 119.803 119.800 -0.005 0.000 2.461 68 Q HA -0.212 4.128 4.340 -0.000 0.000 0.273 68 Q C 1.288 177.168 176.000 -0.201 0.000 1.163 68 Q CA 1.056 56.825 55.803 -0.057 0.000 0.929 68 Q CB -2.064 26.668 28.738 -0.010 0.000 1.334 68 Q HN 1.002 nan 8.270 nan 0.000 0.499 69 G N -0.091 108.605 108.800 -0.173 0.000 2.166 69 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.260 69 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.260 69 G C -0.054 174.684 174.900 -0.270 0.000 0.986 69 G CA 0.571 45.510 45.100 -0.268 0.000 0.683 69 G HN 0.567 nan 8.290 nan 0.000 0.527 70 H N 0.271 119.317 119.070 -0.040 0.000 2.864 70 H HA 0.246 4.802 4.556 -0.000 0.000 0.281 70 H C 1.674 176.982 175.328 -0.034 0.000 1.093 70 H CA -0.169 55.872 56.048 -0.012 0.000 1.453 70 H CB 1.046 30.817 29.762 0.015 0.000 1.462 70 H HN 0.104 nan 8.280 nan 0.000 0.480 71 L N 3.379 124.670 121.223 0.113 0.000 1.989 71 L HA -0.243 4.097 4.340 -0.000 0.000 0.211 71 L C 2.228 179.202 176.870 0.172 0.000 1.071 71 L CA 1.366 56.290 54.840 0.141 0.000 0.749 71 L CB -0.162 41.992 42.059 0.157 0.000 0.890 71 L HN 0.451 nan 8.230 nan 0.000 0.431 72 L N 0.753 122.048 121.223 0.121 0.000 2.017 72 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 72 L C 2.934 179.837 176.870 0.054 0.000 1.073 72 L CA 2.817 57.707 54.840 0.083 0.000 0.745 72 L CB -1.044 41.041 42.059 0.044 0.000 0.894 72 L HN 0.177 nan 8.230 nan 0.000 0.432 73 K N -1.118 119.295 120.400 0.021 0.000 2.063 73 K HA -0.130 4.190 4.320 -0.000 0.000 0.208 73 K C 2.142 178.666 176.600 -0.127 0.000 1.048 73 K CA 2.003 58.245 56.287 -0.075 0.000 0.928 73 K CB -1.553 30.893 32.500 -0.091 0.000 0.713 73 K HN 0.590 nan 8.250 nan 0.000 0.442 74 S N 0.298 115.975 115.700 -0.038 0.000 2.383 74 S HA 0.068 4.538 4.470 -0.000 0.000 0.227 74 S C 2.544 177.301 174.600 0.262 0.000 1.026 74 S CA 0.932 59.133 58.200 0.002 0.000 0.981 74 S CB -0.294 62.795 63.200 -0.185 0.000 0.818 74 S HN 0.786 nan 8.310 nan 0.000 0.472 75 A N 1.244 124.282 122.820 0.365 0.000 1.898 75 A HA -0.016 4.304 4.320 -0.000 0.000 0.216 75 A C 2.324 180.008 177.584 0.166 0.000 1.181 75 A CA 1.352 53.580 52.037 0.319 0.000 0.620 75 A CB -0.887 18.225 19.000 0.186 0.000 0.819 75 A HN 0.333 nan 8.150 nan 0.000 0.442 76 V N 0.429 120.396 119.914 0.088 0.000 2.343 76 V HA -0.212 3.908 4.120 -0.000 0.000 0.247 76 V C 2.529 178.653 176.094 0.050 0.000 1.051 76 V CA 2.102 64.429 62.300 0.044 0.000 1.036 76 V CB -0.700 31.123 31.823 -0.000 0.000 0.654 76 V HN 0.513 nan 8.190 nan 0.000 0.451 77 E N -0.224 119.990 120.200 0.024 0.000 2.106 77 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 77 E C 2.088 178.763 176.600 0.125 0.000 0.984 77 E CA 0.995 57.419 56.400 0.040 0.000 0.806 77 E CB -0.339 29.345 29.700 -0.025 0.000 0.750 77 E HN 0.491 nan 8.360 nan 0.000 0.458 78 L N 0.953 122.290 121.223 0.190 0.000 2.027 78 L HA -0.029 4.311 4.340 -0.000 0.000 0.206 78 L C 2.218 179.255 176.870 0.278 0.000 1.074 78 L CA 1.997 56.982 54.840 0.242 0.000 0.745 78 L CB -0.741 41.510 42.059 0.319 0.000 0.898 78 L HN 0.025 nan 8.230 nan 0.000 0.433 79 A N -0.446 122.521 122.820 0.245 0.000 1.940 79 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 79 A C 2.313 179.985 177.584 0.146 0.000 1.176 79 A CA 2.055 54.217 52.037 0.208 0.000 0.631 79 A CB -0.539 18.514 19.000 0.088 0.000 0.814 79 A HN 0.541 nan 8.150 nan 0.000 0.446 80 K N -0.572 119.896 120.400 0.113 0.000 2.025 80 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 80 K C 1.538 178.205 176.600 0.113 0.000 1.049 80 K CA 1.462 57.798 56.287 0.082 0.000 0.933 80 K CB -0.297 32.239 32.500 0.060 0.000 0.714 80 K HN 0.373 nan 8.250 nan 0.000 0.438 81 D N 0.052 120.538 120.400 0.144 0.000 2.117 81 D HA -0.178 4.462 4.640 -0.000 0.000 0.197 81 D C 1.524 177.951 176.300 0.212 0.000 0.987 81 D CA 0.663 54.750 54.000 0.144 0.000 0.829 81 D CB -0.222 40.653 40.800 0.126 0.000 0.961 81 D HN 0.271 nan 8.370 nan 0.000 0.460 82 W N 2.068 123.380 121.300 0.021 0.000 2.363 82 W HA -0.114 4.546 4.660 -0.000 0.000 0.296 82 W C 2.252 178.773 176.519 0.003 0.000 1.212 82 W CA 0.837 58.188 57.345 0.010 0.000 1.260 82 W CB -0.444 29.020 29.460 0.007 0.000 1.131 82 W HN -0.119 nan 8.180 nan 0.000 0.530 83 R N 0.248 120.843 120.500 0.157 0.000 2.148 83 R HA -0.095 4.245 4.340 -0.000 0.000 0.223 83 R C 2.265 178.592 176.300 0.045 0.000 1.088 83 R CA 2.543 58.650 56.100 0.012 0.000 0.985 83 R CB -0.742 29.541 30.300 -0.028 0.000 0.880 83 R HN 0.223 nan 8.270 nan 0.000 0.451 84 T N -4.152 110.449 114.554 0.078 0.000 2.978 84 T HA 0.137 4.487 4.350 -0.000 0.000 0.248 84 T C 0.323 175.061 174.700 0.063 0.000 1.018 84 T CA -0.076 62.058 62.100 0.057 0.000 1.026 84 T CB -0.194 68.702 68.868 0.045 0.000 1.032 84 T HN 0.132 nan 8.240 nan 0.000 0.485 85 D N 1.343 121.794 120.400 0.085 0.000 2.458 85 D HA 0.443 5.083 4.640 -0.000 0.000 0.243 85 D C 1.697 178.035 176.300 0.064 0.000 1.146 85 D CA 0.541 54.582 54.000 0.069 0.000 0.877 85 D CB 1.155 41.998 40.800 0.072 0.000 1.176 85 D HN 0.318 nan 8.370 nan 0.000 0.461 86 R N 3.413 123.939 120.500 0.043 0.000 2.096 86 R HA -0.133 4.207 4.340 -0.000 0.000 0.240 86 R C 2.175 178.497 176.300 0.037 0.000 1.139 86 R CA 2.303 58.424 56.100 0.036 0.000 0.952 86 R CB -1.671 28.643 30.300 0.024 0.000 0.854 86 R HN 0.666 nan 8.270 nan 0.000 0.436 87 A N 0.544 123.383 122.820 0.030 0.000 1.897 87 A HA 0.169 4.489 4.320 -0.000 0.000 0.215 87 A C 2.499 180.101 177.584 0.030 0.000 1.181 87 A CA 1.268 53.318 52.037 0.020 0.000 0.620 87 A CB -0.157 18.846 19.000 0.004 0.000 0.821 87 A HN 0.442 nan 8.150 nan 0.000 0.443 88 L N -0.958 120.293 121.223 0.046 0.000 2.201 88 L HA -0.137 4.203 4.340 -0.000 0.000 0.212 88 L C 2.644 179.645 176.870 0.218 0.000 1.105 88 L CA 1.031 55.911 54.840 0.066 0.000 0.775 88 L CB -0.465 41.636 42.059 0.069 0.000 0.913 88 L HN 0.347 nan 8.230 nan 0.000 0.440 89 R N 0.284 120.896 120.500 0.186 0.000 2.241 89 R HA -0.115 4.225 4.340 -0.000 0.000 0.224 89 R C 1.922 178.303 176.300 0.135 0.000 1.101 89 R CA 0.792 56.997 56.100 0.175 0.000 0.995 89 R CB -0.081 30.273 30.300 0.090 0.000 0.870 89 R HN 0.367 nan 8.270 nan 0.000 0.463 90 K N 0.415 120.873 120.400 0.098 0.000 2.418 90 K HA 0.072 4.392 4.320 -0.000 0.000 0.195 90 K C 0.161 176.804 176.600 0.072 0.000 1.035 90 K CA 0.327 56.652 56.287 0.063 0.000 1.003 90 K CB 0.221 32.739 32.500 0.029 0.000 0.793 90 K HN 0.135 nan 8.250 nan 0.000 0.494 91 L N 2.355 123.649 121.223 0.118 0.000 2.315 91 L HA 0.136 4.476 4.340 -0.000 0.000 0.283 91 L C 0.383 177.395 176.870 0.237 0.000 1.089 91 L CA -0.306 54.592 54.840 0.097 0.000 0.833 91 L CB 0.650 42.679 42.059 -0.049 0.000 1.170 91 L HN 0.123 nan 8.230 nan 0.000 0.442 92 E N 3.503 123.781 120.200 0.131 0.000 2.055 92 E HA 0.723 5.073 4.350 -0.000 0.000 0.274 92 E C -0.285 176.405 176.600 0.150 0.000 0.949 92 E CA 0.033 56.516 56.400 0.138 0.000 0.775 92 E CB 1.622 31.354 29.700 0.054 0.000 1.097 92 E HN 0.813 nan 8.360 nan 0.000 0.404 93 A N 2.220 125.206 122.820 0.278 0.000 2.544 93 A HA 0.843 5.163 4.320 -0.000 0.000 0.291 93 A C -1.003 176.805 177.584 0.372 0.000 1.055 93 A CA -0.646 51.547 52.037 0.260 0.000 0.651 93 A CB 1.177 20.268 19.000 0.152 0.000 1.296 93 A HN 0.664 nan 8.150 nan 0.000 0.431 94 M N 0.798 120.564 119.600 0.277 0.000 2.446 94 M HA 0.588 5.068 4.480 -0.000 0.000 0.294 94 M C -1.816 174.636 176.300 0.253 0.000 1.158 94 M CA -0.697 54.752 55.300 0.249 0.000 0.899 94 M CB 1.947 34.610 32.600 0.105 0.000 1.687 94 M HN 0.567 nan 8.290 nan 0.000 0.455 95 L N 3.235 124.610 121.223 0.254 0.000 2.341 95 L HA 0.679 5.019 4.340 -0.000 0.000 0.267 95 L C -0.744 176.206 176.870 0.134 0.000 1.009 95 L CA -0.521 54.455 54.840 0.227 0.000 0.819 95 L CB 2.001 44.191 42.059 0.219 0.000 1.323 95 L HN 0.630 nan 8.230 nan 0.000 0.425 96 I N 2.110 122.756 120.570 0.128 0.000 2.498 96 I HA 0.632 4.802 4.170 -0.000 0.000 0.290 96 I C -0.723 175.411 176.117 0.028 0.000 1.032 96 I CA -0.884 60.450 61.300 0.057 0.000 1.073 96 I CB 2.190 40.219 38.000 0.048 0.000 1.251 96 I HN 0.389 nan 8.210 nan 0.000 0.426 97 V N 2.907 122.809 119.914 -0.019 0.000 2.914 97 V HA 1.037 5.157 4.120 -0.000 0.000 0.314 97 V C -0.594 175.519 176.094 0.031 0.000 1.084 97 V CA -0.566 61.718 62.300 -0.025 0.000 0.963 97 V CB 1.718 33.463 31.823 -0.131 0.000 1.025 97 V HN 0.837 nan 8.190 nan 0.000 0.432 98 A N 2.541 125.395 122.820 0.057 0.000 2.566 98 A HA 0.881 5.201 4.320 -0.000 0.000 0.297 98 A C -1.281 176.348 177.584 0.076 0.000 1.059 98 A CA -0.111 51.963 52.037 0.061 0.000 0.691 98 A CB 1.878 20.901 19.000 0.039 0.000 1.282 98 A HN 1.356 nan 8.150 nan 0.000 0.401 99 D N 0.519 120.966 120.400 0.078 0.000 2.758 99 D HA 0.596 5.236 4.640 -0.000 0.000 0.279 99 D C 0.865 177.203 176.300 0.062 0.000 1.111 99 D CA 0.276 54.323 54.000 0.079 0.000 1.109 99 D CB 0.271 41.129 40.800 0.096 0.000 1.428 99 D HN 0.549 nan 8.370 nan 0.000 0.586 100 E N -0.439 119.796 120.200 0.058 0.000 2.333 100 E HA -0.157 4.193 4.350 -0.000 0.000 0.198 100 E C 1.640 178.268 176.600 0.047 0.000 1.007 100 E CA 1.806 58.234 56.400 0.046 0.000 0.845 100 E CB -0.534 29.189 29.700 0.039 0.000 0.766 100 E HN 0.509 nan 8.360 nan 0.000 0.507 101 K N -0.320 120.114 120.400 0.057 0.000 2.190 101 K HA 0.034 4.354 4.320 -0.000 0.000 0.202 101 K C 0.808 177.438 176.600 0.051 0.000 1.045 101 K CA 0.936 57.256 56.287 0.056 0.000 0.976 101 K CB 0.408 32.950 32.500 0.071 0.000 0.849 101 K HN 0.539 nan 8.250 nan 0.000 0.468 102 E N -0.620 119.615 120.200 0.058 0.000 2.458 102 E HA 0.370 4.720 4.350 -0.000 0.000 0.278 102 E C -1.385 175.246 176.600 0.052 0.000 1.004 102 E CA -1.118 55.313 56.400 0.051 0.000 0.823 102 E CB 1.910 31.642 29.700 0.054 0.000 1.396 102 E HN -0.108 nan 8.360 nan 0.000 0.463 103 S N 0.120 115.845 115.700 0.041 0.000 2.548 103 S HA 0.685 5.155 4.470 -0.000 0.000 0.286 103 S C -0.882 173.735 174.600 0.030 0.000 1.098 103 S CA -0.680 57.541 58.200 0.035 0.000 0.930 103 S CB 0.930 64.144 63.200 0.023 0.000 1.070 103 S HN 0.427 nan 8.310 nan 0.000 0.480 104 L N 2.046 123.284 121.223 0.025 0.000 2.465 104 L HA 0.613 4.953 4.340 -0.000 0.000 0.257 104 L C -1.304 175.570 176.870 0.006 0.000 0.988 104 L CA -0.679 54.170 54.840 0.016 0.000 0.827 104 L CB 1.756 43.831 42.059 0.026 0.000 1.397 104 L HN 0.521 nan 8.230 nan 0.000 0.410 105 I N 2.463 123.036 120.570 0.005 0.000 2.412 105 I HA 0.468 4.638 4.170 -0.000 0.000 0.296 105 I C -0.686 175.439 176.117 0.013 0.000 0.987 105 I CA -0.440 60.867 61.300 0.011 0.000 1.180 105 I CB 1.776 39.777 38.000 0.002 0.000 1.340 105 I HN 0.353 nan 8.210 nan 0.000 0.455 106 I N 5.182 125.781 120.570 0.048 0.000 2.433 106 I HA 0.396 4.566 4.170 -0.000 0.000 0.292 106 I C 0.135 176.306 176.117 0.090 0.000 1.001 106 I CA -0.412 60.940 61.300 0.087 0.000 1.119 106 I CB 2.076 40.168 38.000 0.153 0.000 1.289 106 I HN 0.548 nan 8.210 nan 0.000 0.438 107 T N 0.638 115.099 114.554 -0.156 0.000 2.926 107 T HA 0.515 4.865 4.350 -0.000 0.000 0.289 107 T C 0.685 174.626 174.700 -1.265 0.000 1.054 107 T CA -0.559 61.233 62.100 -0.513 0.000 1.015 107 T CB 1.865 70.538 68.868 -0.326 0.000 1.167 107 T HN 0.680 nan 8.240 nan 0.000 0.526 108 G N -0.060 107.733 108.800 -1.679 0.000 3.284 108 G HA2 0.290 4.250 3.960 -0.000 0.000 0.236 108 G HA3 0.290 4.250 3.960 -0.000 0.000 0.236 108 G C 0.903 175.308 174.900 -0.825 0.000 1.158 108 G CA -0.179 43.701 45.100 -2.033 0.000 0.774 108 G HN 0.967 nan 8.290 nan 0.000 0.545 109 I N -3.590 116.658 120.570 -0.538 0.000 3.816 109 I HA 0.523 4.693 4.170 -0.000 0.000 0.334 109 I C 1.035 177.025 176.117 -0.213 0.000 1.551 109 I CA -0.139 60.983 61.300 -0.297 0.000 1.153 109 I CB 0.236 38.106 38.000 -0.216 0.000 1.197 109 I HN 0.040 nan 8.210 nan 0.000 0.439 110 G N 0.912 109.577 108.800 -0.224 0.000 2.147 110 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.244 110 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.244 110 G C -0.467 174.371 174.900 -0.104 0.000 1.005 110 G CA 0.210 45.233 45.100 -0.130 0.000 0.713 110 G HN 0.555 nan 8.290 nan 0.000 0.515 111 D N -0.650 119.672 120.400 -0.129 0.000 2.498 111 D HA 0.651 5.291 4.640 -0.000 0.000 0.247 111 D C -0.436 175.823 176.300 -0.068 0.000 1.070 111 D CA -0.291 53.656 54.000 -0.089 0.000 0.842 111 D CB 2.208 42.951 40.800 -0.094 0.000 1.361 111 D HN 0.124 nan 8.370 nan 0.000 0.484 112 V N 2.873 122.766 119.914 -0.035 0.000 2.482 112 V HA 0.350 4.470 4.120 -0.000 0.000 0.295 112 V C -0.300 175.786 176.094 -0.013 0.000 1.026 112 V CA -0.740 61.553 62.300 -0.012 0.000 0.856 112 V CB 1.897 33.725 31.823 0.009 0.000 1.001 112 V HN 0.316 nan 8.190 nan 0.000 0.424 113 V N 5.267 125.173 119.914 -0.013 0.000 2.417 113 V HA 0.459 4.579 4.120 -0.000 0.000 0.291 113 V C -0.075 176.016 176.094 -0.004 0.000 1.024 113 V CA -0.658 61.635 62.300 -0.013 0.000 0.861 113 V CB 1.636 33.446 31.823 -0.021 0.000 0.985 113 V HN 0.902 nan 8.190 nan 0.000 0.436 114 Q N 5.603 125.401 119.800 -0.003 0.000 2.227 114 Q HA 0.451 4.791 4.340 -0.000 0.000 0.245 114 Q C -2.218 173.781 176.000 -0.002 0.000 0.926 114 Q CA -1.556 54.248 55.803 0.002 0.000 0.895 114 Q CB 1.501 30.242 28.738 0.005 0.000 1.230 114 Q HN 0.551 nan 8.270 nan 0.000 0.450 115 P HA 0.043 nan 4.420 nan 0.000 0.274 115 P C -0.679 176.619 177.300 -0.003 0.000 1.256 115 P CA -0.209 62.889 63.100 -0.003 0.000 0.795 115 P CB 0.940 32.639 31.700 -0.001 0.000 1.038 116 E N 0.123 120.320 120.200 -0.005 0.000 2.869 116 E HA -0.017 4.333 4.350 -0.000 0.000 0.258 116 E C 1.534 178.133 176.600 -0.002 0.000 1.354 116 E CA -0.459 55.938 56.400 -0.004 0.000 1.065 116 E CB 0.282 29.978 29.700 -0.006 0.000 1.215 116 E HN 0.526 nan 8.360 nan 0.000 0.659 117 E N 1.313 121.513 120.200 -0.001 0.000 2.333 117 E HA -0.210 4.139 4.350 -0.000 0.000 0.198 117 E C 0.848 177.449 176.600 0.001 0.000 1.007 117 E CA 1.329 57.729 56.400 0.001 0.000 0.845 117 E CB -0.266 29.434 29.700 0.001 0.000 0.766 117 E HN 0.465 nan 8.360 nan 0.000 0.507 118 D N 0.907 121.306 120.400 -0.001 0.000 2.347 118 D HA -0.167 4.473 4.640 -0.000 0.000 0.215 118 D C 0.297 176.597 176.300 -0.001 0.000 0.976 118 D CA 0.434 54.433 54.000 -0.001 0.000 0.884 118 D CB -0.426 40.372 40.800 -0.003 0.000 0.915 118 D HN 0.246 nan 8.370 nan 0.000 0.526 119 Q N -0.733 119.067 119.800 -0.000 0.000 2.494 119 Q HA -0.183 4.157 4.340 -0.000 0.000 0.272 119 Q C -0.589 175.409 176.000 -0.002 0.000 1.145 119 Q CA 0.463 56.267 55.803 0.002 0.000 0.943 119 Q CB -2.166 26.575 28.738 0.005 0.000 1.338 119 Q HN 0.515 nan 8.270 nan 0.000 0.492 120 I N 0.753 121.318 120.570 -0.007 0.000 2.530 120 I HA 0.589 4.759 4.170 -0.000 0.000 0.297 120 I C 0.046 176.154 176.117 -0.015 0.000 1.011 120 I CA -0.883 60.409 61.300 -0.013 0.000 1.107 120 I CB 1.577 39.567 38.000 -0.017 0.000 1.285 120 I HN 0.028 nan 8.210 nan 0.000 0.436 121 L N 4.855 126.067 121.223 -0.018 0.000 2.409 121 L HA 0.903 5.243 4.340 -0.000 0.000 0.262 121 L C -0.753 176.101 176.870 -0.027 0.000 0.992 121 L CA -0.624 54.205 54.840 -0.019 0.000 0.817 121 L CB 2.191 44.245 42.059 -0.009 0.000 1.350 121 L HN 0.720 nan 8.230 nan 0.000 0.411 122 A N 3.112 125.912 122.820 -0.033 0.000 2.547 122 A HA 0.917 5.237 4.320 -0.000 0.000 0.297 122 A C -1.199 176.361 177.584 -0.041 0.000 1.056 122 A CA -0.450 51.562 52.037 -0.042 0.000 0.688 122 A CB 1.884 20.849 19.000 -0.059 0.000 1.282 122 A HN 0.713 nan 8.150 nan 0.000 0.400 123 I N -1.502 119.047 120.570 -0.035 0.000 3.191 123 I HA 0.980 5.150 4.170 -0.000 0.000 0.313 123 I C 0.259 176.357 176.117 -0.031 0.000 1.193 123 I CA -0.540 60.744 61.300 -0.027 0.000 0.968 123 I CB 2.100 40.103 38.000 0.005 0.000 1.262 123 I HN 2.112 nan 8.210 nan 0.000 0.456 124 G N 1.796 110.581 108.800 -0.024 0.000 2.612 124 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.686 124 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.686 124 G C 0.279 175.167 174.900 -0.020 0.000 1.274 124 G CA -0.064 45.026 45.100 -0.017 0.000 0.849 124 G HN 1.535 nan 8.290 nan 0.000 0.595 125 S N -0.947 114.764 115.700 0.019 0.000 2.400 125 S HA 0.048 4.518 4.470 -0.000 0.000 0.232 125 S C 2.228 176.859 174.600 0.052 0.000 1.025 125 S CA 2.132 60.369 58.200 0.061 0.000 0.993 125 S CB -0.175 63.125 63.200 0.167 0.000 0.808 125 S HN 2.197 nan 8.310 nan 0.000 0.478 126 G N 0.107 108.949 108.800 0.071 0.000 3.189 126 G HA2 0.457 4.417 3.960 -0.000 0.000 0.225 126 G HA3 0.457 4.417 3.960 -0.000 0.000 0.225 126 G C 1.084 175.913 174.900 -0.118 0.000 1.159 126 G CA 0.162 45.316 45.100 0.091 0.000 0.763 126 G HN 0.580 nan 8.290 nan 0.000 0.549 127 G N 1.522 110.234 108.800 -0.147 0.000 2.476 127 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.218 127 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.218 127 G C 1.506 176.279 174.900 -0.212 0.000 1.164 127 G CA 1.092 46.106 45.100 -0.143 0.000 0.768 127 G HN 0.548 nan 8.290 nan 0.000 0.560 128 N N -0.802 117.670 118.700 -0.381 0.000 2.459 128 N HA -0.025 4.715 4.740 -0.000 0.000 0.181 128 N C 1.739 177.068 175.510 -0.301 0.000 1.046 128 N CA 0.573 53.415 53.050 -0.347 0.000 0.904 128 N CB -0.071 38.204 38.487 -0.352 0.000 0.964 128 N HN 0.398 nan 8.380 nan 0.000 0.444 129 Y N 0.781 121.079 120.300 -0.003 0.000 2.243 129 Y HA 0.111 4.661 4.550 -0.000 0.000 0.293 129 Y C 2.406 178.295 175.900 -0.017 0.000 1.124 129 Y CA 0.279 58.375 58.100 -0.006 0.000 1.159 129 Y CB -0.893 37.567 38.460 0.000 0.000 1.008 129 Y HN 0.009 nan 8.280 nan 0.000 0.527 130 A N 0.209 123.063 122.820 0.055 0.000 1.933 130 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 130 A C 2.333 179.905 177.584 -0.020 0.000 1.175 130 A CA 1.218 53.256 52.037 0.002 0.000 0.628 130 A CB -1.022 17.954 19.000 -0.041 0.000 0.814 130 A HN 0.477 nan 8.150 nan 0.000 0.444 131 L N -0.306 120.893 121.223 -0.040 0.000 2.046 131 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 131 L C 2.676 179.537 176.870 -0.016 0.000 1.077 131 L CA 1.962 56.779 54.840 -0.038 0.000 0.747 131 L CB -0.368 41.657 42.059 -0.057 0.000 0.896 131 L HN 0.397 nan 8.230 nan 0.000 0.432 132 S N -0.110 115.591 115.700 0.002 0.000 2.356 132 S HA -0.155 4.315 4.470 -0.000 0.000 0.223 132 S C 2.040 176.652 174.600 0.021 0.000 1.032 132 S CA 1.223 59.436 58.200 0.021 0.000 1.005 132 S CB -0.274 62.960 63.200 0.057 0.000 0.867 132 S HN 0.603 nan 8.310 nan 0.000 0.449 133 A N 1.485 124.320 122.820 0.026 0.000 1.898 133 A HA 0.191 4.511 4.320 -0.000 0.000 0.216 133 A C 2.343 179.927 177.584 -0.000 0.000 1.181 133 A CA 1.587 53.634 52.037 0.015 0.000 0.620 133 A CB -1.027 17.983 19.000 0.016 0.000 0.819 133 A HN 0.503 nan 8.150 nan 0.000 0.442 134 A N -0.131 122.683 122.820 -0.011 0.000 1.902 134 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 134 A C 2.252 179.829 177.584 -0.010 0.000 1.181 134 A CA 1.369 53.395 52.037 -0.018 0.000 0.623 134 A CB -0.447 18.535 19.000 -0.030 0.000 0.818 134 A HN 0.508 nan 8.150 nan 0.000 0.443 135 R N -0.523 119.973 120.500 -0.007 0.000 2.092 135 R HA -0.051 4.289 4.340 -0.000 0.000 0.231 135 R C 2.467 178.767 176.300 -0.000 0.000 1.119 135 R CA 1.141 57.238 56.100 -0.004 0.000 0.970 135 R CB -0.546 29.751 30.300 -0.004 0.000 0.864 135 R HN 0.516 nan 8.270 nan 0.000 0.440 136 A N 1.546 124.368 122.820 0.003 0.000 1.902 136 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 136 A C 2.243 179.829 177.584 0.004 0.000 1.181 136 A CA 1.171 53.211 52.037 0.005 0.000 0.623 136 A CB -0.511 18.494 19.000 0.008 0.000 0.818 136 A HN 0.164 nan 8.150 nan 0.000 0.443 137 L N -0.752 120.472 121.223 0.002 0.000 2.109 137 L HA -0.103 4.237 4.340 -0.000 0.000 0.207 137 L C 2.453 179.325 176.870 0.003 0.000 1.086 137 L CA 0.682 55.523 54.840 0.003 0.000 0.760 137 L CB -0.453 41.607 42.059 0.000 0.000 0.910 137 L HN 0.231 nan 8.230 nan 0.000 0.437 138 V N -0.044 119.870 119.914 0.001 0.000 2.358 138 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 138 V C 2.172 178.268 176.094 0.003 0.000 1.047 138 V CA 1.683 63.984 62.300 0.002 0.000 1.035 138 V CB -0.363 31.460 31.823 -0.001 0.000 0.658 138 V HN 0.463 nan 8.190 nan 0.000 0.452 139 E N -0.005 120.196 120.200 0.003 0.000 2.371 139 E HA -0.058 4.292 4.350 -0.000 0.000 0.194 139 E C 0.944 177.547 176.600 0.004 0.000 1.012 139 E CA 0.879 57.281 56.400 0.003 0.000 0.860 139 E CB -0.008 29.694 29.700 0.003 0.000 0.811 139 E HN 0.689 nan 8.360 nan 0.000 0.502 140 N N -0.377 118.326 118.700 0.005 0.000 2.160 140 N HA 0.014 4.754 4.740 -0.000 0.000 0.226 140 N C -0.572 174.942 175.510 0.006 0.000 1.256 140 N CA 0.117 53.170 53.050 0.005 0.000 0.890 140 N CB 1.476 39.966 38.487 0.006 0.000 1.116 140 N HN 0.010 nan 8.380 nan 0.000 0.517 141 T N -4.347 110.211 114.554 0.007 0.000 2.812 141 T HA 0.655 5.005 4.350 -0.000 0.000 0.294 141 T C -0.041 174.664 174.700 0.009 0.000 1.159 141 T CA -0.511 61.594 62.100 0.008 0.000 1.008 141 T CB 1.546 70.420 68.868 0.010 0.000 1.289 141 T HN -0.120 nan 8.240 nan 0.000 0.514 142 E N 0.308 120.514 120.200 0.010 0.000 2.496 142 E HA 0.510 4.860 4.350 -0.000 0.000 0.200 142 E C 0.529 177.138 176.600 0.014 0.000 1.016 142 E CA -0.411 55.996 56.400 0.011 0.000 0.962 142 E CB -0.502 29.204 29.700 0.010 0.000 1.071 142 E HN 0.668 nan 8.360 nan 0.000 0.457 143 L N 1.810 123.043 121.223 0.016 0.000 2.483 143 L HA 0.227 4.567 4.340 -0.000 0.000 0.275 143 L C 1.389 178.274 176.870 0.026 0.000 1.220 143 L CA -0.276 54.577 54.840 0.022 0.000 0.833 143 L CB 1.195 43.267 42.059 0.022 0.000 1.102 143 L HN 0.437 nan 8.230 nan 0.000 0.490 144 S N 1.314 117.036 115.700 0.037 0.000 2.600 144 S HA 0.279 4.749 4.470 -0.000 0.000 0.265 144 S C 1.075 175.707 174.600 0.053 0.000 1.325 144 S CA -0.235 57.992 58.200 0.046 0.000 1.002 144 S CB 1.433 64.668 63.200 0.058 0.000 0.921 144 S HN 0.696 nan 8.310 nan 0.000 0.554 145 A N 0.578 123.429 122.820 0.052 0.000 1.908 145 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 145 A C 2.090 179.701 177.584 0.046 0.000 1.181 145 A CA 2.234 54.293 52.037 0.037 0.000 0.627 145 A CB -1.741 17.280 19.000 0.035 0.000 0.818 145 A HN 1.110 nan 8.150 nan 0.000 0.445 146 H N -0.419 118.650 119.070 -0.002 0.000 2.321 146 H HA -0.101 4.455 4.556 -0.000 0.000 0.300 146 H C 2.044 177.368 175.328 -0.006 0.000 1.087 146 H CA 2.018 58.065 56.048 -0.002 0.000 1.319 146 H CB -0.033 29.735 29.762 0.009 0.000 1.379 146 H HN 0.622 nan 8.280 nan 0.000 0.501 147 E N 0.087 120.399 120.200 0.186 0.000 2.077 147 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 147 E C 2.296 178.909 176.600 0.022 0.000 0.989 147 E CA 1.342 57.813 56.400 0.118 0.000 0.800 147 E CB 0.015 29.770 29.700 0.091 0.000 0.746 147 E HN 0.571 nan 8.360 nan 0.000 0.452 148 I N 0.605 121.176 120.570 0.003 0.000 2.226 148 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 148 I C 2.346 178.416 176.117 -0.078 0.000 1.100 148 I CA 0.724 62.008 61.300 -0.027 0.000 1.374 148 I CB -0.203 37.787 38.000 -0.017 0.000 1.057 148 I HN 0.005 nan 8.210 nan 0.000 0.413 149 V N 0.682 120.526 119.914 -0.118 0.000 2.295 149 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 149 V C 2.618 178.546 176.094 -0.277 0.000 1.049 149 V CA 1.942 64.126 62.300 -0.193 0.000 1.024 149 V CB -0.616 31.073 31.823 -0.224 0.000 0.648 149 V HN 0.467 nan 8.190 nan 0.000 0.447 150 E N 0.593 120.640 120.200 -0.255 0.000 2.077 150 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 150 E C 2.256 178.742 176.600 -0.190 0.000 0.989 150 E CA 1.503 57.751 56.400 -0.253 0.000 0.800 150 E CB -0.078 29.602 29.700 -0.033 0.000 0.746 150 E HN 0.580 nan 8.360 nan 0.000 0.452 151 K N -0.029 120.321 120.400 -0.084 0.000 2.097 151 K HA -0.023 4.297 4.320 -0.000 0.000 0.205 151 K C 2.352 178.914 176.600 -0.064 0.000 1.050 151 K CA 1.281 57.547 56.287 -0.035 0.000 0.938 151 K CB -0.007 32.490 32.500 -0.005 0.000 0.718 151 K HN -0.024 nan 8.250 nan 0.000 0.442 152 S N 1.126 116.763 115.700 -0.106 0.000 2.406 152 S HA -0.059 4.411 4.470 -0.000 0.000 0.228 152 S C 1.732 176.255 174.600 -0.127 0.000 1.020 152 S CA 0.644 58.791 58.200 -0.088 0.000 0.965 152 S CB -0.075 63.075 63.200 -0.084 0.000 0.798 152 S HN 0.084 nan 8.310 nan 0.000 0.488 153 L N 1.935 122.980 121.223 -0.297 0.000 2.056 153 L HA 0.080 4.420 4.340 -0.000 0.000 0.207 153 L C 2.403 179.152 176.870 -0.201 0.000 1.078 153 L CA 1.548 56.122 54.840 -0.443 0.000 0.749 153 L CB -0.798 40.571 42.059 -1.149 0.000 0.901 153 L HN 0.208 nan 8.230 nan 0.000 0.433 154 R N -0.517 119.928 120.500 -0.091 0.000 2.075 154 R HA -0.131 4.209 4.340 -0.000 0.000 0.232 154 R C 2.342 178.711 176.300 0.116 0.000 1.126 154 R CA 1.482 57.718 56.100 0.227 0.000 0.963 154 R CB -0.254 30.186 30.300 0.234 0.000 0.858 154 R HN 0.314 nan 8.270 nan 0.000 0.435 155 I N 0.709 121.310 120.570 0.050 0.000 2.286 155 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 155 I C 2.490 178.641 176.117 0.057 0.000 1.115 155 I CA 1.230 62.556 61.300 0.042 0.000 1.392 155 I CB -0.291 37.728 38.000 0.031 0.000 1.065 155 I HN 0.321 nan 8.210 nan 0.000 0.418 156 A N 0.719 123.591 122.820 0.085 0.000 1.898 156 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 156 A C 2.429 180.088 177.584 0.124 0.000 1.181 156 A CA 1.736 53.868 52.037 0.158 0.000 0.620 156 A CB -1.374 17.715 19.000 0.148 0.000 0.819 156 A HN 0.448 nan 8.150 nan 0.000 0.442 157 G N -0.487 108.391 108.800 0.129 0.000 2.448 157 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.219 157 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.219 157 G C 0.967 175.902 174.900 0.058 0.000 1.127 157 G CA 1.137 46.315 45.100 0.129 0.000 0.766 157 G HN 0.460 nan 8.290 nan 0.000 0.552 158 D N -0.207 120.214 120.400 0.035 0.000 2.355 158 D HA 0.111 4.751 4.640 -0.000 0.000 0.218 158 D C 2.144 178.406 176.300 -0.064 0.000 1.004 158 D CA 0.241 54.236 54.000 -0.009 0.000 0.880 158 D CB 0.436 41.235 40.800 -0.002 0.000 0.911 158 D HN 0.419 nan 8.370 nan 0.000 0.528 159 I N -0.660 119.850 120.570 -0.099 0.000 3.443 159 I HA 0.031 4.201 4.170 -0.000 0.000 0.277 159 I C 1.002 176.999 176.117 -0.200 0.000 1.169 159 I CA 0.003 61.167 61.300 -0.227 0.000 1.419 159 I CB 0.638 38.353 38.000 -0.475 0.000 1.331 159 I HN -0.077 nan 8.210 nan 0.000 0.458 160 C N 3.096 122.352 119.300 -0.074 0.000 2.576 160 C HA 0.203 4.663 4.460 -0.000 0.000 0.401 160 C C 2.175 177.141 174.990 -0.041 0.000 1.314 160 C CA -0.622 58.424 59.018 0.046 0.000 1.855 160 C CB 0.168 28.059 27.740 0.253 0.000 2.537 160 C HN 0.393 nan 8.230 nan 0.000 0.578 161 V N 3.397 123.200 119.914 -0.185 0.000 3.141 161 V HA 0.064 4.184 4.120 -0.000 0.000 0.265 161 V C 1.158 176.990 176.094 -0.437 0.000 1.126 161 V CA 1.377 63.463 62.300 -0.358 0.000 1.141 161 V CB -1.158 30.342 31.823 -0.539 0.000 0.743 161 V HN 0.862 nan 8.190 nan 0.000 0.492 162 F N 0.606 120.581 119.950 0.043 0.000 2.664 162 F HA 0.383 4.910 4.527 -0.000 0.000 0.303 162 F C 0.859 176.684 175.800 0.042 0.000 1.092 162 F CA -0.063 57.959 58.000 0.037 0.000 1.305 162 F CB 0.507 39.529 39.000 0.036 0.000 1.054 162 F HN 0.045 nan 8.300 nan 0.000 0.565 163 T N 1.159 115.809 114.554 0.161 0.000 2.812 163 T HA 0.250 4.600 4.350 -0.000 0.000 0.282 163 T C -0.252 174.515 174.700 0.111 0.000 0.990 163 T CA -0.862 61.325 62.100 0.145 0.000 0.960 163 T CB 1.340 70.302 68.868 0.158 0.000 0.948 163 T HN 0.272 nan 8.240 nan 0.000 0.438 164 N N 0.431 119.196 118.700 0.109 0.000 2.776 164 N HA 0.413 5.153 4.740 -0.000 0.000 0.319 164 N C 0.308 175.868 175.510 0.084 0.000 1.316 164 N CA -0.884 52.203 53.050 0.061 0.000 0.890 164 N CB 0.978 39.471 38.487 0.009 0.000 1.165 164 N HN 0.454 nan 8.380 nan 0.000 0.596 165 T N -3.013 111.484 114.554 -0.094 0.000 3.248 165 T HA 0.293 4.643 4.350 -0.000 0.000 0.271 165 T C -0.656 173.456 174.700 -0.980 0.000 1.005 165 T CA -0.659 61.195 62.100 -0.410 0.000 0.902 165 T CB -0.865 67.884 68.868 -0.199 0.000 1.102 165 T HN 0.340 nan 8.240 nan 0.000 0.548 166 N N 2.072 120.400 118.700 -0.621 0.000 2.546 166 N HA 0.447 5.187 4.740 -0.000 0.000 0.238 166 N C -1.077 174.241 175.510 -0.320 0.000 0.984 166 N CA -0.545 52.221 53.050 -0.474 0.000 0.935 166 N CB 0.596 38.973 38.487 -0.184 0.000 1.122 166 N HN 0.421 nan 8.380 nan 0.000 0.510 167 F N -0.149 119.808 119.950 0.010 0.000 2.440 167 F HA 0.474 5.001 4.527 -0.000 0.000 0.328 167 F C 1.053 176.860 175.800 0.012 0.000 1.070 167 F CA -0.827 57.175 58.000 0.003 0.000 1.011 167 F CB 1.420 40.414 39.000 -0.009 0.000 1.226 167 F HN -0.033 nan 8.300 nan 0.000 0.491 168 T N 3.422 118.112 114.554 0.226 0.000 2.815 168 T HA 0.572 4.922 4.350 -0.000 0.000 0.289 168 T C -0.533 174.229 174.700 0.103 0.000 1.000 168 T CA -0.418 61.764 62.100 0.136 0.000 0.958 168 T CB 0.616 69.548 68.868 0.108 0.000 0.944 168 T HN 0.319 nan 8.240 nan 0.000 0.442 169 I N 3.135 123.758 120.570 0.089 0.000 2.436 169 I HA 0.434 4.604 4.170 -0.000 0.000 0.289 169 I C -0.234 175.920 176.117 0.062 0.000 1.010 169 I CA -0.902 60.410 61.300 0.021 0.000 1.098 169 I CB 1.844 39.788 38.000 -0.094 0.000 1.266 169 I HN 0.366 nan 8.210 nan 0.000 0.434 170 E N 6.245 126.470 120.200 0.040 0.000 2.212 170 E HA 0.470 4.820 4.350 -0.000 0.000 0.268 170 E C -1.038 175.598 176.600 0.060 0.000 0.902 170 E CA -0.589 55.847 56.400 0.060 0.000 0.779 170 E CB 2.753 32.480 29.700 0.046 0.000 1.172 170 E HN 0.666 nan 8.360 nan 0.000 0.409 171 E N 1.910 122.156 120.200 0.077 0.000 2.369 171 E HA 0.678 5.028 4.350 -0.000 0.000 0.270 171 E C -0.868 175.763 176.600 0.051 0.000 0.909 171 E CA -0.884 55.560 56.400 0.073 0.000 0.775 171 E CB 1.784 31.553 29.700 0.116 0.000 1.270 171 E HN 0.194 nan 8.360 nan 0.000 0.445 172 L N 1.779 123.029 121.223 0.044 0.000 2.409 172 L HA 0.482 4.822 4.340 -0.000 0.000 0.272 172 L C -2.450 174.439 176.870 0.032 0.000 0.980 172 L CA -2.015 52.846 54.840 0.035 0.000 0.826 172 L CB 2.201 44.281 42.059 0.034 0.000 1.268 172 L HN 0.452 nan 8.230 nan 0.000 0.407 173 P HA 0.000 nan 4.420 nan 0.000 0.216 173 P CA 0.000 63.112 63.100 0.020 0.000 0.800 173 P CB 0.000 31.708 31.700 0.013 0.000 0.726