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 1g3i_1_N 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 0.000 174.696 174.700 -0.007 0.000 1.109 1 T CA 0.000 62.092 62.100 -0.014 0.000 1.349 1 T CB 0.000 68.826 68.868 -0.070 0.000 0.612 2 T N 3.189 117.734 114.554 -0.014 0.000 3.187 2 T HA 0.452 4.802 4.350 0.000 0.000 0.328 2 T C -0.788 173.883 174.700 -0.049 0.000 0.951 2 T CA -0.626 61.466 62.100 -0.013 0.000 1.049 2 T CB 0.329 69.225 68.868 0.047 0.000 1.015 2 T HN 0.455 nan 8.240 nan 0.000 0.461 3 I N 3.511 124.032 120.570 -0.082 0.000 2.355 3 I HA 0.606 4.776 4.170 0.000 0.000 0.288 3 I C -0.138 175.925 176.117 -0.090 0.000 0.999 3 I CA -1.063 60.175 61.300 -0.104 0.000 1.163 3 I CB 1.246 39.167 38.000 -0.132 0.000 1.316 3 I HN 0.332 nan 8.210 nan 0.000 0.454 4 V N 5.484 125.340 119.914 -0.096 0.000 2.823 4 V HA 0.729 4.849 4.120 0.000 0.000 0.312 4 V C -0.675 175.365 176.094 -0.090 0.000 1.072 4 V CA -0.217 62.031 62.300 -0.087 0.000 0.937 4 V CB 2.406 34.177 31.823 -0.087 0.000 1.013 4 V HN 0.835 nan 8.190 nan 0.000 0.430 5 S N 4.423 120.081 115.700 -0.069 0.000 2.672 5 S HA 0.781 5.251 4.470 0.000 0.000 0.291 5 S C -1.393 173.180 174.600 -0.045 0.000 1.145 5 S CA -0.455 57.711 58.200 -0.057 0.000 1.013 5 S CB 1.467 64.643 63.200 -0.039 0.000 1.017 5 S HN 0.792 nan 8.310 nan 0.000 0.487 6 V N 5.305 125.192 119.914 -0.045 0.000 2.628 6 V HA 0.665 4.785 4.120 0.000 0.000 0.306 6 V C 0.032 176.116 176.094 -0.016 0.000 1.045 6 V CA -0.912 61.369 62.300 -0.031 0.000 0.905 6 V CB 1.850 33.650 31.823 -0.037 0.000 0.997 6 V HN 0.854 nan 8.190 nan 0.000 0.436 7 R N 4.235 124.730 120.500 -0.009 0.000 2.435 7 R HA 0.629 4.969 4.340 0.000 0.000 0.308 7 R C -1.082 175.218 176.300 0.001 0.000 0.975 7 R CA -0.632 55.468 56.100 -0.000 0.000 0.867 7 R CB 0.965 31.266 30.300 0.001 0.000 1.171 7 R HN 0.727 nan 8.270 nan 0.000 0.470 8 R N 3.534 124.037 120.500 0.005 0.000 2.522 8 R HA 0.170 4.510 4.340 0.000 0.000 0.273 8 R C -1.125 175.180 176.300 0.009 0.000 1.133 8 R CA -0.778 55.325 56.100 0.005 0.000 0.969 8 R CB 1.507 31.810 30.300 0.004 0.000 1.235 8 R HN 0.877 nan 8.270 nan 0.000 0.433 9 N N 1.046 119.750 118.700 0.007 0.000 2.806 9 N HA -0.154 4.586 4.740 0.000 0.000 0.248 9 N C 0.569 176.084 175.510 0.010 0.000 1.081 9 N CA 1.376 54.431 53.050 0.008 0.000 0.680 9 N CB -1.060 37.433 38.487 0.009 0.000 0.941 9 N HN 1.063 nan 8.380 nan 0.000 0.554 10 G N -1.370 107.435 108.800 0.009 0.000 2.225 10 G HA2 -0.372 3.588 3.960 0.000 0.000 0.272 10 G HA3 -0.372 3.588 3.960 0.000 0.000 0.272 10 G C -0.138 174.771 174.900 0.014 0.000 0.996 10 G CA 0.864 45.970 45.100 0.010 0.000 0.710 10 G HN 0.488 nan 8.290 nan 0.000 0.522 11 Q N -0.585 119.224 119.800 0.016 0.000 2.282 11 Q HA 0.641 4.981 4.340 0.000 0.000 0.260 11 Q C -0.467 175.547 176.000 0.023 0.000 0.964 11 Q CA -0.534 55.282 55.803 0.023 0.000 0.880 11 Q CB 2.449 31.204 28.738 0.028 0.000 1.286 11 Q HN 0.189 nan 8.270 nan 0.000 0.445 12 V N 3.069 123.000 119.914 0.029 0.000 2.483 12 V HA 0.503 4.624 4.120 0.000 0.000 0.297 12 V C -0.387 175.727 176.094 0.032 0.000 1.027 12 V CA -0.632 61.683 62.300 0.025 0.000 0.855 12 V CB 2.051 33.889 31.823 0.026 0.000 0.995 12 V HN 0.501 nan 8.190 nan 0.000 0.424 13 V N 4.826 124.750 119.914 0.018 0.000 2.914 13 V HA 0.715 4.835 4.120 0.000 0.000 0.314 13 V C -0.643 175.438 176.094 -0.021 0.000 1.084 13 V CA -0.843 61.464 62.300 0.011 0.000 0.963 13 V CB 2.375 34.197 31.823 -0.002 0.000 1.025 13 V HN 0.498 nan 8.190 nan 0.000 0.432 14 V N 1.952 121.849 119.914 -0.028 0.000 2.559 14 V HA 0.750 4.870 4.120 0.000 0.000 0.289 14 V C 0.331 176.380 176.094 -0.076 0.000 1.036 14 V CA -0.021 62.251 62.300 -0.048 0.000 0.887 14 V CB 1.599 33.413 31.823 -0.015 0.000 1.022 14 V HN 1.112 nan 8.190 nan 0.000 0.442 15 G N 2.311 111.034 108.800 -0.128 0.000 2.489 15 G HA2 0.881 4.841 3.960 0.000 0.000 0.327 15 G HA3 0.881 4.841 3.960 0.000 0.000 0.327 15 G C -0.325 174.490 174.900 -0.142 0.000 1.189 15 G CA -0.438 44.565 45.100 -0.162 0.000 0.962 15 G HN 1.117 nan 8.290 nan 0.000 0.486 16 G N -0.093 108.646 108.800 -0.101 0.000 2.703 16 G HA2 0.516 4.476 3.960 0.000 0.000 0.294 16 G HA3 0.516 4.476 3.960 0.000 0.000 0.294 16 G C -0.451 174.495 174.900 0.077 0.000 1.451 16 G CA -0.261 44.801 45.100 -0.063 0.000 0.869 16 G HN 0.721 nan 8.290 nan 0.000 0.516 17 D N -0.333 120.143 120.400 0.126 0.000 2.080 17 D HA 0.417 5.057 4.640 0.000 0.000 0.267 17 D C 0.895 177.236 176.300 0.068 0.000 1.165 17 D CA 0.491 54.603 54.000 0.187 0.000 0.982 17 D CB 0.515 41.393 40.800 0.130 0.000 1.172 17 D HN 1.234 nan 8.370 nan 0.000 0.503 18 G N -0.835 107.980 108.800 0.026 0.000 5.528 18 G HA2 0.056 4.016 3.960 0.000 0.000 0.194 18 G HA3 0.056 4.016 3.960 0.000 0.000 0.194 18 G C -0.633 174.273 174.900 0.010 0.000 0.679 18 G CA -0.424 44.683 45.100 0.013 0.000 0.640 18 G HN 0.436 nan 8.290 nan 0.000 0.397 19 Q N 1.406 121.215 119.800 0.016 0.000 2.400 19 Q HA 0.467 4.807 4.340 0.000 0.000 0.255 19 Q C -0.641 175.379 176.000 0.033 0.000 1.008 19 Q CA -0.420 55.401 55.803 0.029 0.000 0.841 19 Q CB 1.602 30.370 28.738 0.050 0.000 1.220 19 Q HN 0.048 nan 8.270 nan 0.000 0.474 20 V N 3.767 123.698 119.914 0.028 0.000 2.352 20 V HA 0.147 4.267 4.120 0.000 0.000 0.253 20 V C -0.100 176.009 176.094 0.024 0.000 1.083 20 V CA -0.126 62.183 62.300 0.016 0.000 0.993 20 V CB 0.626 32.458 31.823 0.015 0.000 1.111 20 V HN 0.667 nan 8.190 nan 0.000 0.490 21 S N 5.811 121.522 115.700 0.020 0.000 2.499 21 S HA 0.636 5.106 4.470 0.000 0.000 0.279 21 S C -0.436 174.157 174.600 -0.013 0.000 1.219 21 S CA -0.436 57.796 58.200 0.052 0.000 1.062 21 S CB 1.477 64.758 63.200 0.135 0.000 0.978 21 S HN 0.516 nan 8.310 nan 0.000 0.489 22 L N 3.753 124.990 121.223 0.023 0.000 2.345 22 L HA 0.654 4.994 4.340 0.000 0.000 0.274 22 L C 0.684 177.570 176.870 0.027 0.000 0.999 22 L CA 0.890 55.728 54.840 -0.002 0.000 0.849 22 L CB -0.048 42.013 42.059 0.003 0.000 1.220 22 L HN 0.917 nan 8.230 nan 0.000 0.422 23 G N 4.445 113.249 108.800 0.007 0.000 2.595 23 G HA2 -0.348 3.612 3.960 0.000 0.000 0.297 23 G HA3 -0.348 3.612 3.960 0.000 0.000 0.297 23 G C 0.642 175.642 174.900 0.165 0.000 1.181 23 G CA 0.454 45.584 45.100 0.051 0.000 0.963 23 G HN 0.586 nan 8.290 nan 0.000 0.541 24 N N 1.828 120.625 118.700 0.160 0.000 2.197 24 N HA 0.232 4.972 4.740 0.000 0.000 0.228 24 N C 0.648 176.234 175.510 0.126 0.000 1.212 24 N CA 1.122 54.291 53.050 0.199 0.000 0.883 24 N CB 0.993 39.544 38.487 0.108 0.000 1.107 24 N HN 0.940 nan 8.380 nan 0.000 0.519 25 T N -2.008 112.610 114.554 0.108 0.000 2.922 25 T HA 0.619 4.969 4.350 0.000 0.000 0.281 25 T C 0.129 174.876 174.700 0.078 0.000 1.005 25 T CA -0.638 61.504 62.100 0.069 0.000 0.982 25 T CB 2.014 70.908 68.868 0.044 0.000 1.158 25 T HN -0.254 nan 8.240 nan 0.000 0.566 26 V N 1.736 121.680 119.914 0.051 0.000 2.376 26 V HA 0.319 4.439 4.120 0.000 0.000 0.287 26 V C 1.005 177.118 176.094 0.031 0.000 1.015 26 V CA -0.682 61.647 62.300 0.047 0.000 0.834 26 V CB 1.070 32.916 31.823 0.038 0.000 1.001 26 V HN 1.046 nan 8.190 nan 0.000 0.428 27 M N 3.518 123.135 119.600 0.028 0.000 2.349 27 M HA 0.195 4.675 4.480 0.000 0.000 0.266 27 M C 0.623 176.935 176.300 0.020 0.000 1.076 27 M CA 1.617 56.929 55.300 0.020 0.000 1.126 27 M CB 0.202 32.811 32.600 0.015 0.000 1.392 27 M HN 0.581 nan 8.290 nan 0.000 0.440 28 K N -0.966 119.447 120.400 0.022 0.000 2.600 28 K HA 0.297 4.617 4.320 0.000 0.000 0.262 28 K C -0.952 175.660 176.600 0.021 0.000 0.935 28 K CA -0.196 56.104 56.287 0.022 0.000 0.866 28 K CB 0.950 33.467 32.500 0.029 0.000 1.354 28 K HN 0.013 nan 8.250 nan 0.000 0.419 29 G N 2.551 111.358 108.800 0.012 0.000 4.433 29 G HA2 0.164 4.124 3.960 0.000 0.000 0.304 29 G HA3 0.164 4.124 3.960 0.000 0.000 0.304 29 G C -0.167 174.730 174.900 -0.005 0.000 1.254 29 G CA -0.096 45.005 45.100 0.002 0.000 0.999 29 G HN 0.746 nan 8.290 nan 0.000 0.576 30 N N -1.400 117.307 118.700 0.012 0.000 1.986 30 N HA 0.263 5.003 4.740 0.000 0.000 0.227 30 N C 0.875 176.408 175.510 0.039 0.000 1.387 30 N CA 0.303 53.362 53.050 0.015 0.000 0.810 30 N CB 0.187 38.683 38.487 0.015 0.000 1.140 30 N HN 0.213 nan 8.380 nan 0.000 0.504 31 A N 1.269 124.121 122.820 0.053 0.000 2.614 31 A HA 0.148 4.468 4.320 0.000 0.000 0.231 31 A C 0.157 177.796 177.584 0.091 0.000 1.076 31 A CA 0.177 52.268 52.037 0.090 0.000 0.767 31 A CB 0.120 19.185 19.000 0.109 0.000 1.012 31 A HN 0.376 nan 8.150 nan 0.000 0.512 32 R N 0.890 121.472 120.500 0.137 0.000 2.207 32 R HA 0.240 4.580 4.340 0.000 0.000 0.334 32 R C 0.101 176.481 176.300 0.133 0.000 1.013 32 R CA -0.246 55.925 56.100 0.117 0.000 0.858 32 R CB 1.049 31.426 30.300 0.129 0.000 1.094 32 R HN 0.746 nan 8.270 nan 0.000 0.457 33 K N 1.018 121.358 120.400 -0.100 0.000 2.367 33 K HA 0.135 4.455 4.320 0.000 0.000 0.194 33 K C -0.086 176.134 176.600 -0.634 0.000 1.027 33 K CA 0.325 56.234 56.287 -0.630 0.000 1.075 33 K CB 0.952 33.113 32.500 -0.565 0.000 0.845 33 K HN 0.205 nan 8.250 nan 0.000 0.529 34 V N 2.694 122.506 119.914 -0.171 0.000 2.407 34 V HA 0.345 4.465 4.120 0.000 0.000 0.291 34 V C -0.263 175.863 176.094 0.054 0.000 1.018 34 V CA -1.021 61.242 62.300 -0.062 0.000 0.842 34 V CB 1.372 33.167 31.823 -0.046 0.000 0.996 34 V HN 0.102 nan 8.190 nan 0.000 0.426 35 R N 3.135 123.690 120.500 0.092 0.000 2.875 35 R HA 0.692 5.032 4.340 0.000 0.000 0.251 35 R C -0.514 175.919 176.300 0.223 0.000 1.123 35 R CA -0.985 55.204 56.100 0.148 0.000 1.064 35 R CB 1.841 32.222 30.300 0.136 0.000 1.205 35 R HN 0.568 nan 8.270 nan 0.000 0.503 36 R N 0.537 121.173 120.500 0.226 0.000 2.460 36 R HA 0.548 4.888 4.340 0.000 0.000 0.303 36 R C -0.441 176.001 176.300 0.236 0.000 0.968 36 R CA -0.570 55.656 56.100 0.209 0.000 0.889 36 R CB 1.322 31.709 30.300 0.145 0.000 1.123 36 R HN 0.299 nan 8.270 nan 0.000 0.455 37 L N 2.561 123.923 121.223 0.232 0.000 2.341 37 L HA 0.370 4.710 4.340 0.000 0.000 0.267 37 L C -0.621 176.388 176.870 0.232 0.000 1.009 37 L CA -0.990 53.965 54.840 0.193 0.000 0.819 37 L CB 1.413 43.583 42.059 0.184 0.000 1.323 37 L HN 0.737 nan 8.230 nan 0.000 0.425 38 Y N 4.507 124.807 120.300 -0.001 0.000 3.128 38 Y HA -0.311 4.239 4.550 0.000 0.000 0.187 38 Y C 0.925 176.830 175.900 0.008 0.000 1.597 38 Y CA 0.725 58.818 58.100 -0.012 0.000 1.183 38 Y CB -1.311 37.141 38.460 -0.013 0.000 1.454 38 Y HN 0.897 nan 8.280 nan 0.000 0.460 39 N N -0.296 118.434 118.700 0.049 0.000 2.717 39 N HA -0.240 4.500 4.740 0.000 0.000 0.248 39 N C 0.900 176.467 175.510 0.096 0.000 1.099 39 N CA 2.423 55.497 53.050 0.041 0.000 0.843 39 N CB -1.238 37.240 38.487 -0.015 0.000 1.155 39 N HN 1.720 nan 8.380 nan 0.000 0.580 40 G N -2.953 105.932 108.800 0.142 0.000 2.155 40 G HA2 -0.033 3.927 3.960 0.000 0.000 0.135 40 G HA3 -0.033 3.927 3.960 0.000 0.000 0.135 40 G C 0.647 175.628 174.900 0.136 0.000 1.023 40 G CA 1.159 46.335 45.100 0.126 0.000 0.688 40 G HN 0.811 nan 8.290 nan 0.000 0.499 41 K N -1.002 119.504 120.400 0.178 0.000 2.276 41 K HA 0.771 5.091 4.320 0.000 0.000 0.198 41 K C 1.312 177.952 176.600 0.067 0.000 1.052 41 K CA 1.806 58.160 56.287 0.111 0.000 0.984 41 K CB 0.219 32.765 32.500 0.076 0.000 0.836 41 K HN 1.915 nan 8.250 nan 0.000 0.490 42 V N -1.704 118.275 119.914 0.108 0.000 2.823 42 V HA 0.735 4.855 4.120 0.000 0.000 0.312 42 V C -0.504 175.690 176.094 0.168 0.000 1.072 42 V CA -1.359 61.015 62.300 0.124 0.000 0.937 42 V CB 1.644 33.555 31.823 0.146 0.000 1.013 42 V HN 0.197 nan 8.190 nan 0.000 0.430 43 L N 3.308 124.625 121.223 0.155 0.000 2.322 43 L HA 0.924 5.264 4.340 0.000 0.000 0.279 43 L C 0.278 177.265 176.870 0.195 0.000 1.036 43 L CA -0.525 54.409 54.840 0.156 0.000 0.807 43 L CB 1.752 43.871 42.059 0.101 0.000 1.226 43 L HN 1.018 nan 8.230 nan 0.000 0.433 44 A N 1.828 124.784 122.820 0.227 0.000 2.381 44 A HA 0.798 5.118 4.320 0.000 0.000 0.299 44 A C -0.415 177.257 177.584 0.146 0.000 1.049 44 A CA -0.376 51.819 52.037 0.264 0.000 0.715 44 A CB 1.675 21.020 19.000 0.576 0.000 1.222 44 A HN 0.742 nan 8.150 nan 0.000 0.428 45 G N 1.424 110.270 108.800 0.077 0.000 2.609 45 G HA2 0.671 4.631 3.960 0.000 0.000 0.308 45 G HA3 0.671 4.631 3.960 0.000 0.000 0.308 45 G C -0.686 174.199 174.900 -0.026 0.000 1.369 45 G CA -0.535 44.526 45.100 -0.066 0.000 0.958 45 G HN 1.033 nan 8.290 nan 0.000 0.499 46 F N 0.850 120.757 119.950 -0.072 0.000 2.523 46 F HA 0.911 5.438 4.527 0.000 0.000 0.329 46 F C -0.012 175.763 175.800 -0.040 0.000 1.061 46 F CA -2.220 55.757 58.000 -0.038 0.000 0.967 46 F CB 2.240 41.232 39.000 -0.014 0.000 1.218 46 F HN 0.683 nan 8.300 nan 0.000 0.480 47 A N 1.352 124.211 122.820 0.065 0.000 2.480 47 A HA 0.835 5.155 4.320 0.000 0.000 0.289 47 A C -0.303 177.296 177.584 0.024 0.000 1.044 47 A CA 0.075 52.101 52.037 -0.019 0.000 0.761 47 A CB 0.802 19.757 19.000 -0.076 0.000 1.289 47 A HN 2.131 nan 8.150 nan 0.000 0.401 48 G N 0.363 109.169 108.800 0.010 0.000 2.403 48 G HA2 0.531 4.491 3.960 0.000 0.000 0.223 48 G HA3 0.531 4.491 3.960 0.000 0.000 0.223 48 G C 0.141 175.018 174.900 -0.038 0.000 1.287 48 G CA 0.224 45.313 45.100 -0.019 0.000 0.982 48 G HN 1.750 nan 8.290 nan 0.000 0.471 49 G N 0.647 109.418 108.800 -0.049 0.000 2.372 49 G HA2 0.524 4.484 3.960 0.000 0.000 0.286 49 G HA3 0.524 4.484 3.960 0.000 0.000 0.286 49 G C 1.462 176.292 174.900 -0.117 0.000 1.153 49 G CA 1.534 46.588 45.100 -0.076 0.000 0.985 49 G HN 1.878 nan 8.290 nan 0.000 0.429 50 T N 1.677 116.137 114.554 -0.156 0.000 2.674 50 T HA -0.463 3.887 4.350 0.000 0.000 0.244 50 T C 2.410 176.854 174.700 -0.426 0.000 1.199 50 T CA 2.580 64.499 62.100 -0.301 0.000 1.119 50 T CB -0.778 67.958 68.868 -0.221 0.000 0.825 50 T HN 0.920 nan 8.240 nan 0.000 0.476 51 A N 2.429 125.118 122.820 -0.219 0.000 1.821 51 A HA -0.012 4.308 4.320 0.000 0.000 0.215 51 A C 2.100 179.643 177.584 -0.070 0.000 1.214 51 A CA 1.824 53.782 52.037 -0.131 0.000 0.608 51 A CB -1.186 17.784 19.000 -0.050 0.000 0.862 51 A HN 0.567 nan 8.150 nan 0.000 0.448 52 D N 0.015 120.398 120.400 -0.028 0.000 2.357 52 D HA 0.012 4.652 4.640 0.000 0.000 0.216 52 D C 1.847 178.176 176.300 0.048 0.000 0.973 52 D CA 1.082 55.099 54.000 0.028 0.000 0.912 52 D CB -0.076 40.736 40.800 0.020 0.000 0.900 52 D HN 0.463 nan 8.370 nan 0.000 0.501 53 A N -0.166 122.638 122.820 -0.026 0.000 1.840 53 A HA -0.090 4.230 4.320 0.000 0.000 0.214 53 A C 1.999 179.668 177.584 0.142 0.000 1.198 53 A CA 0.772 52.824 52.037 0.025 0.000 0.608 53 A CB -0.862 18.090 19.000 -0.079 0.000 0.839 53 A HN 0.270 nan 8.150 nan 0.000 0.443 54 F N 0.894 120.782 119.950 -0.103 0.000 2.146 54 F HA -0.184 4.343 4.527 0.000 0.000 0.298 54 F C 3.021 178.870 175.800 0.081 0.000 1.096 54 F CA 1.224 59.206 58.000 -0.029 0.000 1.275 54 F CB -0.626 38.339 39.000 -0.058 0.000 1.008 54 F HN 0.404 nan 8.300 nan 0.000 0.480 55 T N -0.783 113.927 114.554 0.260 0.000 2.869 55 T HA -0.250 4.100 4.350 0.000 0.000 0.270 55 T C 1.532 176.356 174.700 0.206 0.000 1.082 55 T CA 1.355 63.567 62.100 0.187 0.000 1.123 55 T CB -0.563 68.391 68.868 0.142 0.000 0.856 55 T HN 0.425 nan 8.240 nan 0.000 0.499 56 L N -1.700 119.674 121.223 0.253 0.000 2.515 56 L HA 0.414 4.754 4.340 0.000 0.000 0.223 56 L C 1.934 178.999 176.870 0.325 0.000 1.079 56 L CA -0.000 55.014 54.840 0.291 0.000 0.857 56 L CB -0.154 42.071 42.059 0.276 0.000 1.050 56 L HN 0.183 nan 8.230 nan 0.000 0.476 57 F N 1.586 121.630 119.950 0.158 0.000 2.118 57 F HA 0.014 4.541 4.527 0.000 0.000 0.293 57 F C 2.442 178.325 175.800 0.138 0.000 1.102 57 F CA 2.003 60.089 58.000 0.143 0.000 1.247 57 F CB -0.727 38.288 39.000 0.025 0.000 1.017 57 F HN 0.127 nan 8.300 nan 0.000 0.475 58 E N 0.548 120.699 120.200 -0.081 0.000 2.347 58 E HA -0.085 4.265 4.350 0.000 0.000 0.196 58 E C 1.813 178.358 176.600 -0.092 0.000 1.008 58 E CA 1.201 57.470 56.400 -0.218 0.000 0.852 58 E CB -1.092 28.555 29.700 -0.089 0.000 0.783 58 E HN 0.463 nan 8.360 nan 0.000 0.505 59 L N -1.391 119.853 121.223 0.035 0.000 2.418 59 L HA 0.264 4.604 4.340 0.000 0.000 0.218 59 L C 1.849 178.778 176.870 0.099 0.000 1.125 59 L CA 1.008 55.882 54.840 0.056 0.000 0.835 59 L CB -0.042 42.080 42.059 0.105 0.000 0.953 59 L HN 0.424 nan 8.230 nan 0.000 0.454 60 F N -0.840 119.083 119.950 -0.044 0.000 2.714 60 F HA 0.118 4.645 4.527 0.000 0.000 0.294 60 F C 2.167 177.918 175.800 -0.081 0.000 1.120 60 F CA 0.528 58.512 58.000 -0.026 0.000 1.398 60 F CB 0.108 39.135 39.000 0.044 0.000 1.120 60 F HN 0.182 nan 8.300 nan 0.000 0.589 61 E N 0.572 120.656 120.200 -0.193 0.000 2.072 61 E HA -0.167 4.183 4.350 0.000 0.000 0.190 61 E C 2.608 179.079 176.600 -0.214 0.000 0.982 61 E CA 1.246 57.480 56.400 -0.276 0.000 0.803 61 E CB 0.031 29.537 29.700 -0.323 0.000 0.755 61 E HN 0.379 nan 8.360 nan 0.000 0.453 62 R N 1.441 121.847 120.500 -0.157 0.000 2.097 62 R HA -0.170 4.170 4.340 0.000 0.000 0.236 62 R C 2.111 178.350 176.300 -0.102 0.000 1.135 62 R CA 2.079 58.115 56.100 -0.107 0.000 0.934 62 R CB -1.386 28.869 30.300 -0.075 0.000 0.846 62 R HN -0.029 nan 8.270 nan 0.000 0.431 63 K N 0.381 120.694 120.400 -0.145 0.000 2.442 63 K HA 0.096 4.416 4.320 0.000 0.000 0.199 63 K C 1.861 178.327 176.600 -0.224 0.000 1.044 63 K CA 0.850 57.036 56.287 -0.168 0.000 0.941 63 K CB -0.233 32.137 32.500 -0.217 0.000 0.759 63 K HN 0.506 nan 8.250 nan 0.000 0.472 64 L N -0.835 120.218 121.223 -0.283 0.000 2.189 64 L HA -0.046 4.294 4.340 0.000 0.000 0.199 64 L C 2.600 179.501 176.870 0.051 0.000 1.074 64 L CA 1.145 55.859 54.840 -0.209 0.000 0.783 64 L CB -0.452 41.426 42.059 -0.301 0.000 0.955 64 L HN 0.288 nan 8.230 nan 0.000 0.460 65 E N 0.105 120.326 120.200 0.034 0.000 2.153 65 E HA -0.218 4.132 4.350 0.000 0.000 0.194 65 E C 1.934 178.543 176.600 0.015 0.000 0.988 65 E CA 1.885 58.304 56.400 0.031 0.000 0.811 65 E CB -0.939 28.720 29.700 -0.068 0.000 0.746 65 E HN 0.448 nan 8.360 nan 0.000 0.466 66 M N 0.118 119.739 119.600 0.033 0.000 2.628 66 M HA 0.375 4.855 4.480 0.000 0.000 0.232 66 M C 1.090 177.337 176.300 -0.088 0.000 1.128 66 M CA 1.430 56.733 55.300 0.006 0.000 1.040 66 M CB -0.891 31.745 32.600 0.060 0.000 1.608 66 M HN 0.531 nan 8.290 nan 0.000 0.507 67 H N -0.901 118.113 119.070 -0.093 0.000 3.064 67 H HA 0.431 4.987 4.556 0.000 0.000 0.232 67 H C 0.070 175.221 175.328 -0.296 0.000 1.308 67 H CA -0.261 55.693 56.048 -0.157 0.000 1.010 67 H CB -0.140 29.554 29.762 -0.114 0.000 2.408 67 H HN 0.744 nan 8.280 nan 0.000 0.599 68 Q N 0.104 119.843 119.800 -0.103 0.000 2.437 68 Q HA -0.253 4.087 4.340 0.000 0.000 0.274 68 Q C 1.096 176.989 176.000 -0.178 0.000 1.165 68 Q CA 0.932 56.682 55.803 -0.089 0.000 0.925 68 Q CB -1.676 26.868 28.738 -0.323 0.000 1.327 68 Q HN 0.832 nan 8.270 nan 0.000 0.505 69 G N -0.217 108.457 108.800 -0.210 0.000 2.221 69 G HA2 -0.342 3.618 3.960 0.000 0.000 0.265 69 G HA3 -0.342 3.618 3.960 0.000 0.000 0.265 69 G C -0.295 174.500 174.900 -0.176 0.000 1.041 69 G CA 0.396 45.128 45.100 -0.614 0.000 0.807 69 G HN 0.771 nan 8.290 nan 0.000 0.502 70 H N -0.202 118.795 119.070 -0.123 0.000 2.923 70 H HA 0.294 4.850 4.556 0.000 0.000 0.251 70 H C 1.804 177.099 175.328 -0.054 0.000 1.741 70 H CA -0.696 55.316 56.048 -0.061 0.000 1.387 70 H CB 0.621 30.389 29.762 0.009 0.000 1.740 70 H HN 0.257 nan 8.280 nan 0.000 0.544 71 L N 2.590 123.849 121.223 0.060 0.000 1.981 71 L HA -0.326 4.014 4.340 0.000 0.000 0.237 71 L C 2.222 179.171 176.870 0.131 0.000 1.095 71 L CA 1.697 56.599 54.840 0.104 0.000 0.820 71 L CB -0.855 41.265 42.059 0.103 0.000 0.914 71 L HN 0.490 nan 8.230 nan 0.000 0.442 72 L N -0.311 120.964 121.223 0.086 0.000 2.198 72 L HA -0.303 4.037 4.340 0.000 0.000 0.218 72 L C 2.526 179.435 176.870 0.067 0.000 1.084 72 L CA 2.995 57.875 54.840 0.067 0.000 0.779 72 L CB -1.392 40.683 42.059 0.026 0.000 0.890 72 L HN 0.530 nan 8.230 nan 0.000 0.439 73 K N -1.085 119.351 120.400 0.060 0.000 2.056 73 K HA 0.015 4.335 4.320 0.000 0.000 0.205 73 K C 2.144 178.734 176.600 -0.017 0.000 1.035 73 K CA 1.257 57.565 56.287 0.036 0.000 0.955 73 K CB -1.545 30.998 32.500 0.071 0.000 0.769 73 K HN 0.629 nan 8.250 nan 0.000 0.447 74 S N 1.254 116.907 115.700 -0.077 0.000 2.409 74 S HA -0.218 4.252 4.470 0.000 0.000 0.237 74 S C 2.390 177.017 174.600 0.044 0.000 1.060 74 S CA 1.816 59.891 58.200 -0.209 0.000 1.052 74 S CB -0.933 62.092 63.200 -0.291 0.000 0.871 74 S HN 0.914 nan 8.310 nan 0.000 0.465 75 A N 2.058 125.041 122.820 0.271 0.000 1.835 75 A HA 0.015 4.335 4.320 0.000 0.000 0.215 75 A C 2.520 180.214 177.584 0.184 0.000 1.199 75 A CA 1.916 54.178 52.037 0.376 0.000 0.615 75 A CB -1.357 17.789 19.000 0.244 0.000 0.838 75 A HN 0.546 nan 8.150 nan 0.000 0.444 76 V N 0.376 120.354 119.914 0.106 0.000 2.324 76 V HA -0.266 3.854 4.120 0.000 0.000 0.250 76 V C 3.006 179.131 176.094 0.051 0.000 1.060 76 V CA 2.878 65.221 62.300 0.072 0.000 1.042 76 V CB -1.859 29.992 31.823 0.047 0.000 0.650 76 V HN 0.786 nan 8.190 nan 0.000 0.450 77 E N 0.168 120.365 120.200 -0.004 0.000 2.153 77 E HA -0.224 4.127 4.350 0.000 0.000 0.194 77 E C 2.068 178.657 176.600 -0.019 0.000 0.988 77 E CA 1.625 57.996 56.400 -0.048 0.000 0.811 77 E CB -0.530 29.050 29.700 -0.199 0.000 0.746 77 E HN 0.474 nan 8.360 nan 0.000 0.466 78 L N 0.442 121.689 121.223 0.041 0.000 2.044 78 L HA 0.258 4.598 4.340 0.000 0.000 0.205 78 L C 2.778 179.710 176.870 0.104 0.000 1.075 78 L CA 2.194 57.074 54.840 0.066 0.000 0.747 78 L CB -1.004 41.198 42.059 0.238 0.000 0.903 78 L HN 0.330 nan 8.230 nan 0.000 0.435 79 A N 0.110 123.060 122.820 0.216 0.000 1.873 79 A HA -0.285 4.035 4.320 0.000 0.000 0.218 79 A C 2.565 180.285 177.584 0.226 0.000 1.193 79 A CA 3.205 55.430 52.037 0.312 0.000 0.629 79 A CB -1.289 17.830 19.000 0.199 0.000 0.826 79 A HN 0.466 nan 8.150 nan 0.000 0.447 80 K N -0.398 120.066 120.400 0.108 0.000 2.242 80 K HA -0.268 4.052 4.320 0.000 0.000 0.206 80 K C 1.515 178.126 176.600 0.018 0.000 1.045 80 K CA 2.243 58.567 56.287 0.063 0.000 0.930 80 K CB -1.249 31.270 32.500 0.031 0.000 0.726 80 K HN 0.589 nan 8.250 nan 0.000 0.462 81 D N -1.474 118.881 120.400 -0.075 0.000 2.309 81 D HA -0.092 4.548 4.640 0.000 0.000 0.212 81 D C 1.366 177.506 176.300 -0.267 0.000 0.968 81 D CA 0.485 54.342 54.000 -0.238 0.000 0.882 81 D CB -0.014 40.514 40.800 -0.453 0.000 0.918 81 D HN 0.736 nan 8.370 nan 0.000 0.503 82 W N 0.540 121.851 121.300 0.018 0.000 2.996 82 W HA 0.156 4.816 4.660 0.000 0.000 0.270 82 W C 0.380 176.906 176.519 0.012 0.000 1.280 82 W CA -0.162 57.192 57.345 0.015 0.000 1.549 82 W CB 0.172 29.640 29.460 0.015 0.000 1.079 82 W HN -0.099 nan 8.180 nan 0.000 0.629 83 R N 1.123 121.738 120.500 0.192 0.000 4.231 83 R HA 0.163 4.503 4.340 0.000 0.000 0.250 83 R C 0.590 176.933 176.300 0.070 0.000 1.600 83 R CA 0.240 56.413 56.100 0.122 0.000 1.523 83 R CB -0.046 30.316 30.300 0.103 0.000 1.422 83 R HN -0.116 nan 8.270 nan 0.000 0.759 84 T N -3.987 110.604 114.554 0.062 0.000 2.538 84 T HA 0.264 4.614 4.350 0.000 0.000 0.237 84 T C 0.254 174.974 174.700 0.034 0.000 0.818 84 T CA -0.501 61.619 62.100 0.034 0.000 1.193 84 T CB 0.896 69.770 68.868 0.011 0.000 1.497 84 T HN -0.025 nan 8.240 nan 0.000 0.503 85 D N -0.526 119.887 120.400 0.022 0.000 2.423 85 D HA 0.225 4.865 4.640 0.000 0.000 0.212 85 D C 0.650 176.963 176.300 0.021 0.000 1.060 85 D CA 0.029 54.041 54.000 0.021 0.000 0.872 85 D CB 0.471 41.279 40.800 0.014 0.000 1.012 85 D HN 0.402 nan 8.370 nan 0.000 0.503 86 R N 1.142 121.652 120.500 0.016 0.000 2.352 86 R HA 0.656 4.996 4.340 0.000 0.000 0.304 86 R C -0.710 175.597 176.300 0.012 0.000 1.104 86 R CA -0.447 55.661 56.100 0.012 0.000 0.991 86 R CB 0.641 30.940 30.300 -0.001 0.000 1.140 86 R HN -0.011 nan 8.270 nan 0.000 0.540 87 A N 3.524 126.370 122.820 0.043 0.000 2.310 87 A HA 0.240 4.560 4.320 0.000 0.000 0.260 87 A C -0.234 177.374 177.584 0.040 0.000 1.112 87 A CA -0.508 51.576 52.037 0.078 0.000 0.804 87 A CB 0.441 19.538 19.000 0.161 0.000 1.081 87 A HN 0.774 nan 8.150 nan 0.000 0.499 88 L N 1.246 122.499 121.223 0.049 0.000 2.603 88 L HA 0.290 4.630 4.340 0.000 0.000 0.242 88 L C 0.671 177.717 176.870 0.294 0.000 1.169 88 L CA -0.360 54.473 54.840 -0.011 0.000 1.029 88 L CB -0.763 41.017 42.059 -0.465 0.000 1.361 88 L HN 1.050 nan 8.230 nan 0.000 0.439 89 R N 0.856 121.478 120.500 0.204 0.000 3.830 89 R HA -0.322 4.018 4.340 0.000 0.000 0.431 89 R C 0.011 176.458 176.300 0.245 0.000 0.243 89 R CA 1.808 58.023 56.100 0.192 0.000 1.371 89 R CB -1.337 29.060 30.300 0.161 0.000 0.946 89 R HN 0.451 nan 8.270 nan 0.000 0.585 90 K N -0.200 120.338 120.400 0.229 0.000 2.712 90 K HA 0.561 4.881 4.320 0.000 0.000 0.274 90 K C -2.007 174.627 176.600 0.056 0.000 1.025 90 K CA -0.396 55.935 56.287 0.073 0.000 0.904 90 K CB 0.802 33.296 32.500 -0.009 0.000 1.392 90 K HN 0.264 nan 8.250 nan 0.000 0.392 91 L N 2.551 123.749 121.223 -0.042 0.000 2.349 91 L HA 0.449 4.789 4.340 0.000 0.000 0.278 91 L C 0.290 177.125 176.870 -0.057 0.000 0.996 91 L CA -0.867 53.975 54.840 0.003 0.000 0.825 91 L CB 2.064 44.180 42.059 0.094 0.000 1.243 91 L HN 0.765 nan 8.230 nan 0.000 0.412 92 E N 3.966 124.147 120.200 -0.032 0.000 2.053 92 E HA 0.500 4.850 4.350 0.000 0.000 0.297 92 E C -0.197 176.381 176.600 -0.037 0.000 1.173 92 E CA -0.024 56.347 56.400 -0.047 0.000 1.219 92 E CB 0.222 29.897 29.700 -0.042 0.000 1.103 92 E HN 0.608 nan 8.360 nan 0.000 0.476 93 A N 1.610 124.405 122.820 -0.042 0.000 2.489 93 A HA 0.653 4.973 4.320 0.000 0.000 0.293 93 A C -1.120 176.450 177.584 -0.023 0.000 1.004 93 A CA -0.786 51.244 52.037 -0.012 0.000 0.626 93 A CB 1.037 20.062 19.000 0.041 0.000 1.345 93 A HN 0.267 nan 8.150 nan 0.000 0.447 94 M N 0.058 119.659 119.600 0.002 0.000 2.550 94 M HA 0.640 5.120 4.480 0.000 0.000 0.292 94 M C -1.722 174.594 176.300 0.028 0.000 1.221 94 M CA -0.687 54.603 55.300 -0.017 0.000 0.873 94 M CB 2.149 34.719 32.600 -0.049 0.000 1.727 94 M HN 0.568 nan 8.290 nan 0.000 0.459 95 L N 2.114 123.337 121.223 -0.000 0.000 2.362 95 L HA 0.648 4.988 4.340 0.000 0.000 0.271 95 L C -1.259 175.579 176.870 -0.052 0.000 1.002 95 L CA -0.247 54.599 54.840 0.012 0.000 0.818 95 L CB 2.061 44.114 42.059 -0.010 0.000 1.298 95 L HN 0.589 nan 8.230 nan 0.000 0.420 96 I N 4.544 125.097 120.570 -0.028 0.000 2.411 96 I HA 0.415 4.585 4.170 0.000 0.000 0.284 96 I C -0.859 175.248 176.117 -0.016 0.000 1.012 96 I CA -0.764 60.511 61.300 -0.041 0.000 1.119 96 I CB 1.555 39.532 38.000 -0.039 0.000 1.261 96 I HN 0.340 nan 8.210 nan 0.000 0.448 97 V N 3.610 123.497 119.914 -0.045 0.000 2.555 97 V HA 1.011 5.131 4.120 0.000 0.000 0.302 97 V C -0.306 175.821 176.094 0.055 0.000 1.038 97 V CA -0.437 61.878 62.300 0.026 0.000 0.887 97 V CB 1.500 33.298 31.823 -0.043 0.000 0.991 97 V HN 0.745 nan 8.190 nan 0.000 0.434 98 A N 3.430 126.303 122.820 0.089 0.000 2.566 98 A HA 0.842 5.162 4.320 0.000 0.000 0.297 98 A C -1.185 176.444 177.584 0.075 0.000 1.059 98 A CA -0.254 51.824 52.037 0.067 0.000 0.691 98 A CB 1.862 20.885 19.000 0.039 0.000 1.282 98 A HN 1.219 nan 8.150 nan 0.000 0.401 99 D N 0.742 121.177 120.400 0.057 0.000 2.727 99 D HA 0.597 5.237 4.640 0.000 0.000 0.264 99 D C 1.003 177.321 176.300 0.030 0.000 1.101 99 D CA 0.238 54.264 54.000 0.044 0.000 1.122 99 D CB 0.196 41.012 40.800 0.027 0.000 1.390 99 D HN 0.567 nan 8.370 nan 0.000 0.606 100 E N -1.050 119.164 120.200 0.023 0.000 2.333 100 E HA -0.060 4.290 4.350 0.000 0.000 0.200 100 E C 1.795 178.402 176.600 0.012 0.000 1.010 100 E CA 2.839 59.250 56.400 0.019 0.000 0.841 100 E CB -1.082 28.628 29.700 0.017 0.000 0.757 100 E HN 0.695 nan 8.360 nan 0.000 0.508 101 K N -0.312 120.093 120.400 0.009 0.000 2.273 101 K HA 0.273 4.593 4.320 0.000 0.000 0.206 101 K C 1.339 177.942 176.600 0.006 0.000 1.072 101 K CA 0.840 57.129 56.287 0.003 0.000 0.953 101 K CB 0.414 32.910 32.500 -0.007 0.000 1.043 101 K HN 0.322 nan 8.250 nan 0.000 0.477 102 E N -0.150 120.057 120.200 0.013 0.000 2.334 102 E HA 0.585 4.935 4.350 0.000 0.000 0.256 102 E C -1.059 175.556 176.600 0.024 0.000 0.958 102 E CA -0.465 55.945 56.400 0.016 0.000 0.821 102 E CB 1.856 31.567 29.700 0.020 0.000 1.269 102 E HN 0.428 nan 8.360 nan 0.000 0.413 103 S N 0.025 115.737 115.700 0.020 0.000 2.592 103 S HA 0.667 5.137 4.470 0.000 0.000 0.275 103 S C -0.698 173.906 174.600 0.006 0.000 1.169 103 S CA -0.820 57.390 58.200 0.017 0.000 0.958 103 S CB 0.619 63.823 63.200 0.008 0.000 1.095 103 S HN 0.348 nan 8.310 nan 0.000 0.471 104 L N 2.361 123.582 121.223 -0.003 0.000 2.251 104 L HA 0.738 5.078 4.340 0.000 0.000 0.244 104 L C -1.114 175.726 176.870 -0.051 0.000 1.095 104 L CA -1.236 53.590 54.840 -0.023 0.000 0.910 104 L CB 1.992 44.041 42.059 -0.017 0.000 1.516 104 L HN 0.834 nan 8.230 nan 0.000 0.429 105 I N 1.146 121.680 120.570 -0.060 0.000 2.571 105 I HA 0.506 4.676 4.170 0.000 0.000 0.289 105 I C -1.698 174.370 176.117 -0.081 0.000 1.115 105 I CA -0.314 60.942 61.300 -0.073 0.000 1.045 105 I CB 1.904 39.870 38.000 -0.056 0.000 1.238 105 I HN 0.426 nan 8.210 nan 0.000 0.424 106 I N 6.293 126.800 120.570 -0.105 0.000 2.498 106 I HA 0.392 4.562 4.170 0.000 0.000 0.290 106 I C 0.079 176.143 176.117 -0.087 0.000 1.032 106 I CA -0.590 60.657 61.300 -0.089 0.000 1.073 106 I CB 2.295 40.225 38.000 -0.115 0.000 1.251 106 I HN 0.551 nan 8.210 nan 0.000 0.426 107 T N 0.850 115.332 114.554 -0.120 0.000 2.902 107 T HA 0.373 4.723 4.350 0.000 0.000 0.283 107 T C 1.121 175.604 174.700 -0.361 0.000 1.009 107 T CA -0.519 61.470 62.100 -0.185 0.000 1.051 107 T CB 1.781 70.535 68.868 -0.190 0.000 0.999 107 T HN 0.770 nan 8.240 nan 0.000 0.474 108 G N 0.960 109.538 108.800 -0.370 0.000 2.708 108 G HA2 0.066 4.026 3.960 0.000 0.000 0.210 108 G HA3 0.066 4.026 3.960 0.000 0.000 0.210 108 G C 0.996 175.216 174.900 -1.132 0.000 1.141 108 G CA 0.068 44.797 45.100 -0.619 0.000 0.788 108 G HN 0.837 nan 8.290 nan 0.000 0.531 109 I N -0.208 119.848 120.570 -0.857 0.000 3.427 109 I HA 0.225 4.395 4.170 0.000 0.000 0.288 109 I C 1.458 177.056 176.117 -0.865 0.000 1.249 109 I CA 0.613 61.462 61.300 -0.752 0.000 1.421 109 I CB 0.247 38.033 38.000 -0.357 0.000 1.086 109 I HN 0.208 nan 8.210 nan 0.000 0.448 110 G N 3.255 111.566 108.800 -0.815 0.000 3.043 110 G HA2 -0.054 3.906 3.960 0.000 0.000 0.239 110 G HA3 -0.054 3.906 3.960 0.000 0.000 0.239 110 G C -1.125 173.780 174.900 0.009 0.000 1.042 110 G CA -0.215 44.802 45.100 -0.138 0.000 1.189 110 G HN 0.446 nan 8.290 nan 0.000 0.578 111 D N -1.684 118.712 120.400 -0.007 0.000 2.685 111 D HA 0.526 5.166 4.640 0.000 0.000 0.236 111 D C -0.598 175.704 176.300 0.004 0.000 1.233 111 D CA -0.525 53.479 54.000 0.007 0.000 0.760 111 D CB 1.210 41.991 40.800 -0.032 0.000 1.410 111 D HN 0.761 nan 8.370 nan 0.000 0.439 112 V N -0.022 119.901 119.914 0.015 0.000 2.628 112 V HA 0.782 4.902 4.120 0.000 0.000 0.306 112 V C -0.252 175.838 176.094 -0.007 0.000 1.045 112 V CA -0.839 61.465 62.300 0.005 0.000 0.905 112 V CB 1.799 33.639 31.823 0.028 0.000 0.997 112 V HN 0.606 nan 8.190 nan 0.000 0.436 113 V N 3.726 123.629 119.914 -0.019 0.000 2.588 113 V HA 0.447 4.567 4.120 0.000 0.000 0.304 113 V C -0.453 175.630 176.094 -0.017 0.000 1.042 113 V CA -0.623 61.666 62.300 -0.019 0.000 0.877 113 V CB 1.931 33.736 31.823 -0.029 0.000 0.996 113 V HN 0.945 nan 8.190 nan 0.000 0.425 114 Q N 3.988 123.782 119.800 -0.011 0.000 2.230 114 Q HA 0.459 4.799 4.340 0.000 0.000 0.253 114 Q C -2.260 173.732 176.000 -0.013 0.000 0.919 114 Q CA -1.601 54.196 55.803 -0.009 0.000 0.908 114 Q CB 1.836 30.571 28.738 -0.004 0.000 1.245 114 Q HN 0.510 nan 8.270 nan 0.000 0.437 115 P HA 0.032 nan 4.420 nan 0.000 0.278 115 P C -0.531 176.762 177.300 -0.012 0.000 1.270 115 P CA 0.077 63.169 63.100 -0.014 0.000 0.800 115 P CB 0.365 32.057 31.700 -0.013 0.000 1.142 116 E N -1.227 118.966 120.200 -0.012 0.000 2.303 116 E HA 0.516 4.866 4.350 0.000 0.000 0.254 116 E C 1.467 178.063 176.600 -0.008 0.000 0.979 116 E CA 0.062 56.456 56.400 -0.010 0.000 0.843 116 E CB -0.994 28.700 29.700 -0.011 0.000 1.245 116 E HN 0.421 nan 8.360 nan 0.000 0.413 117 E N 0.293 120.489 120.200 -0.007 0.000 2.276 117 E HA -0.411 3.939 4.350 0.000 0.000 0.226 117 E C 1.538 178.135 176.600 -0.006 0.000 1.090 117 E CA 2.999 59.396 56.400 -0.005 0.000 0.930 117 E CB -1.431 28.266 29.700 -0.005 0.000 0.791 117 E HN 0.863 nan 8.360 nan 0.000 0.467 118 D N -0.990 119.406 120.400 -0.007 0.000 2.269 118 D HA -0.097 4.543 4.640 0.000 0.000 0.208 118 D C 0.705 177.000 176.300 -0.009 0.000 0.963 118 D CA 0.796 54.792 54.000 -0.008 0.000 0.864 118 D CB -0.063 40.731 40.800 -0.009 0.000 0.936 118 D HN 0.502 nan 8.370 nan 0.000 0.505 119 Q N -0.334 119.460 119.800 -0.010 0.000 2.460 119 Q HA -0.158 4.182 4.340 0.000 0.000 0.311 119 Q C -0.744 175.248 176.000 -0.014 0.000 1.396 119 Q CA 0.571 56.368 55.803 -0.010 0.000 0.838 119 Q CB -1.720 27.014 28.738 -0.007 0.000 1.140 119 Q HN 0.590 nan 8.270 nan 0.000 0.415 120 I N 0.831 121.390 120.570 -0.018 0.000 2.433 120 I HA 0.525 4.695 4.170 0.000 0.000 0.292 120 I C 0.219 176.318 176.117 -0.029 0.000 1.001 120 I CA -0.729 60.556 61.300 -0.024 0.000 1.119 120 I CB 1.669 39.655 38.000 -0.024 0.000 1.289 120 I HN 0.054 nan 8.210 nan 0.000 0.438 121 L N 5.212 126.413 121.223 -0.035 0.000 2.401 121 L HA 0.874 5.214 4.340 0.000 0.000 0.266 121 L C -0.616 176.224 176.870 -0.051 0.000 0.991 121 L CA -0.620 54.196 54.840 -0.041 0.000 0.818 121 L CB 2.204 44.240 42.059 -0.038 0.000 1.321 121 L HN 0.745 nan 8.230 nan 0.000 0.413 122 A N 3.977 126.764 122.820 -0.056 0.000 2.547 122 A HA 0.874 5.194 4.320 0.000 0.000 0.297 122 A C -1.187 176.354 177.584 -0.072 0.000 1.056 122 A CA -0.431 51.566 52.037 -0.066 0.000 0.688 122 A CB 1.909 20.870 19.000 -0.065 0.000 1.282 122 A HN 0.688 nan 8.150 nan 0.000 0.400 123 I N -1.192 119.332 120.570 -0.078 0.000 3.191 123 I HA 0.984 5.154 4.170 0.000 0.000 0.313 123 I C 0.317 176.383 176.117 -0.085 0.000 1.193 123 I CA -0.463 60.789 61.300 -0.080 0.000 0.968 123 I CB 2.107 40.065 38.000 -0.071 0.000 1.262 123 I HN 2.085 nan 8.210 nan 0.000 0.456 124 G N 1.968 110.718 108.800 -0.084 0.000 2.566 124 G HA2 -0.100 3.860 3.960 0.000 0.000 0.599 124 G HA3 -0.100 3.860 3.960 0.000 0.000 0.599 124 G C 0.256 175.104 174.900 -0.086 0.000 1.292 124 G CA 0.011 45.063 45.100 -0.079 0.000 0.922 124 G HN 1.441 nan 8.290 nan 0.000 0.514 125 S N -0.805 114.859 115.700 -0.061 0.000 2.351 125 S HA 0.058 4.528 4.470 0.000 0.000 0.220 125 S C 2.433 176.975 174.600 -0.097 0.000 1.035 125 S CA 2.259 60.434 58.200 -0.041 0.000 1.031 125 S CB -0.756 62.476 63.200 0.054 0.000 0.928 125 S HN 2.283 nan 8.310 nan 0.000 0.433 126 G N 1.124 109.905 108.800 -0.032 0.000 3.155 126 G HA2 0.415 4.375 3.960 0.000 0.000 0.213 126 G HA3 0.415 4.375 3.960 0.000 0.000 0.213 126 G C 0.959 175.749 174.900 -0.184 0.000 1.196 126 G CA 0.220 45.288 45.100 -0.053 0.000 0.846 126 G HN 0.652 nan 8.290 nan 0.000 0.516 127 G N 2.112 110.782 108.800 -0.217 0.000 2.941 127 G HA2 -0.340 3.620 3.960 0.000 0.000 0.206 127 G HA3 -0.340 3.620 3.960 0.000 0.000 0.206 127 G C 1.630 176.413 174.900 -0.196 0.000 1.403 127 G CA 0.960 45.953 45.100 -0.178 0.000 0.805 127 G HN 0.430 nan 8.290 nan 0.000 0.689 128 N N 0.131 118.681 118.700 -0.249 0.000 2.202 128 N HA -0.227 4.513 4.740 0.000 0.000 0.197 128 N C 1.887 177.358 175.510 -0.066 0.000 0.995 128 N CA 1.901 54.848 53.050 -0.172 0.000 0.894 128 N CB -0.546 37.826 38.487 -0.192 0.000 1.010 128 N HN 0.696 nan 8.380 nan 0.000 0.453 129 Y N 1.243 121.539 120.300 -0.006 0.000 2.070 129 Y HA -0.182 4.368 4.550 0.000 0.000 0.279 129 Y C 2.806 178.699 175.900 -0.012 0.000 1.134 129 Y CA 0.779 58.876 58.100 -0.005 0.000 1.113 129 Y CB -0.430 38.032 38.460 0.003 0.000 0.981 129 Y HN 0.067 nan 8.280 nan 0.000 0.487 130 A N 0.243 123.142 122.820 0.132 0.000 1.948 130 A HA -0.248 4.072 4.320 0.000 0.000 0.220 130 A C 2.136 179.729 177.584 0.014 0.000 1.177 130 A CA 1.896 53.963 52.037 0.049 0.000 0.636 130 A CB -1.071 17.933 19.000 0.006 0.000 0.815 130 A HN 0.497 nan 8.150 nan 0.000 0.449 131 L N 0.166 121.388 121.223 -0.000 0.000 1.989 131 L HA -0.126 4.214 4.340 0.000 0.000 0.211 131 L C 2.420 179.293 176.870 0.005 0.000 1.071 131 L CA 2.833 57.666 54.840 -0.013 0.000 0.749 131 L CB -1.092 40.949 42.059 -0.030 0.000 0.890 131 L HN 0.277 nan 8.230 nan 0.000 0.431 132 S N 0.137 115.855 115.700 0.029 0.000 2.383 132 S HA -0.185 4.285 4.470 0.000 0.000 0.229 132 S C 2.064 176.680 174.600 0.027 0.000 1.030 132 S CA 1.188 59.409 58.200 0.036 0.000 1.002 132 S CB -0.745 62.495 63.200 0.068 0.000 0.829 132 S HN 0.728 nan 8.310 nan 0.000 0.467 133 A N 1.800 124.638 122.820 0.031 0.000 1.855 133 A HA 0.191 4.511 4.320 0.000 0.000 0.215 133 A C 2.376 179.959 177.584 -0.001 0.000 1.191 133 A CA 1.622 53.669 52.037 0.015 0.000 0.613 133 A CB -1.341 17.670 19.000 0.017 0.000 0.829 133 A HN 0.502 nan 8.150 nan 0.000 0.442 134 A N 0.126 122.940 122.820 -0.010 0.000 1.848 134 A HA -0.262 4.058 4.320 0.000 0.000 0.217 134 A C 2.189 179.765 177.584 -0.013 0.000 1.220 134 A CA 2.008 54.033 52.037 -0.021 0.000 0.645 134 A CB -0.823 18.159 19.000 -0.029 0.000 0.842 134 A HN 0.547 nan 8.150 nan 0.000 0.451 135 R N -0.714 119.780 120.500 -0.010 0.000 2.159 135 R HA -0.273 4.067 4.340 0.000 0.000 0.252 135 R C 2.457 178.755 176.300 -0.004 0.000 1.144 135 R CA 1.649 57.745 56.100 -0.006 0.000 0.961 135 R CB -0.798 29.500 30.300 -0.004 0.000 0.877 135 R HN 0.587 nan 8.270 nan 0.000 0.444 136 A N 1.075 123.894 122.820 -0.001 0.000 1.873 136 A HA -0.201 4.119 4.320 0.000 0.000 0.218 136 A C 2.056 179.639 177.584 -0.002 0.000 1.193 136 A CA 1.398 53.436 52.037 0.000 0.000 0.629 136 A CB -0.489 18.513 19.000 0.003 0.000 0.826 136 A HN 0.105 nan 8.150 nan 0.000 0.447 137 L N -0.627 120.593 121.223 -0.005 0.000 1.950 137 L HA -0.099 4.241 4.340 0.000 0.000 0.210 137 L C 2.639 179.505 176.870 -0.006 0.000 1.079 137 L CA 1.684 56.520 54.840 -0.006 0.000 0.754 137 L CB -1.228 40.824 42.059 -0.011 0.000 0.889 137 L HN 0.195 nan 8.230 nan 0.000 0.433 138 V N -0.019 119.890 119.914 -0.008 0.000 2.311 138 V HA -0.391 3.729 4.120 0.000 0.000 0.256 138 V C 2.421 178.513 176.094 -0.004 0.000 1.077 138 V CA 2.225 64.520 62.300 -0.007 0.000 1.067 138 V CB -0.676 31.141 31.823 -0.009 0.000 0.659 138 V HN 0.540 nan 8.190 nan 0.000 0.451 139 E N -0.608 119.589 120.200 -0.004 0.000 2.216 139 E HA -0.053 4.297 4.350 0.000 0.000 0.192 139 E C 1.346 177.946 176.600 -0.001 0.000 0.988 139 E CA 0.771 57.169 56.400 -0.003 0.000 0.834 139 E CB -0.061 29.637 29.700 -0.002 0.000 0.772 139 E HN 0.628 nan 8.360 nan 0.000 0.479 140 N N 0.133 118.832 118.700 -0.001 0.000 2.200 140 N HA 0.039 4.779 4.740 0.000 0.000 0.224 140 N C -0.382 175.128 175.510 0.000 0.000 1.179 140 N CA 0.237 53.287 53.050 -0.000 0.000 0.877 140 N CB 1.700 40.186 38.487 -0.000 0.000 1.072 140 N HN -0.053 nan 8.380 nan 0.000 0.519 141 T N 0.024 114.578 114.554 -0.000 0.000 2.853 141 T HA 0.179 4.529 4.350 0.000 0.000 0.311 141 T C -1.581 173.120 174.700 0.002 0.000 1.307 141 T CA -0.416 61.684 62.100 0.001 0.000 1.019 141 T CB 1.545 70.414 68.868 0.001 0.000 1.264 141 T HN -0.183 nan 8.240 nan 0.000 0.497 142 E N 3.584 123.786 120.200 0.003 0.000 2.127 142 E HA 0.327 4.678 4.350 0.000 0.000 0.262 142 E C -0.533 176.071 176.600 0.006 0.000 1.144 142 E CA -0.091 56.312 56.400 0.004 0.000 1.144 142 E CB 0.110 29.812 29.700 0.004 0.000 1.297 142 E HN 0.455 nan 8.360 nan 0.000 0.469 143 L N 1.143 122.370 121.223 0.006 0.000 2.334 143 L HA 0.279 4.619 4.340 0.000 0.000 0.273 143 L C 0.716 177.595 176.870 0.015 0.000 1.013 143 L CA -0.960 53.886 54.840 0.011 0.000 0.816 143 L CB 1.711 43.775 42.059 0.007 0.000 1.278 143 L HN 0.206 nan 8.230 nan 0.000 0.431 144 S N 1.267 116.983 115.700 0.026 0.000 2.549 144 S HA 0.089 4.559 4.470 0.000 0.000 0.286 144 S C 1.199 175.825 174.600 0.043 0.000 1.314 144 S CA -0.069 58.154 58.200 0.039 0.000 1.062 144 S CB 1.399 64.633 63.200 0.057 0.000 0.865 144 S HN 0.752 nan 8.310 nan 0.000 0.498 145 A N 2.225 125.068 122.820 0.037 0.000 2.042 145 A HA -0.216 4.104 4.320 0.000 0.000 0.222 145 A C 2.101 179.700 177.584 0.025 0.000 1.167 145 A CA 1.913 53.963 52.037 0.022 0.000 0.649 145 A CB -1.183 17.830 19.000 0.022 0.000 0.809 145 A HN 1.069 nan 8.150 nan 0.000 0.457 146 H N -0.565 118.488 119.070 -0.028 0.000 2.294 146 H HA -0.013 4.543 4.556 0.000 0.000 0.306 146 H C 1.940 177.239 175.328 -0.049 0.000 1.065 146 H CA 1.655 57.680 56.048 -0.038 0.000 1.343 146 H CB -0.185 29.562 29.762 -0.024 0.000 1.396 146 H HN 0.617 nan 8.280 nan 0.000 0.506 147 E N 0.410 120.694 120.200 0.140 0.000 2.114 147 E HA -0.169 4.181 4.350 0.000 0.000 0.199 147 E C 2.500 179.070 176.600 -0.049 0.000 1.008 147 E CA 1.301 57.737 56.400 0.060 0.000 0.810 147 E CB 0.049 29.794 29.700 0.074 0.000 0.739 147 E HN 0.485 nan 8.360 nan 0.000 0.456 148 I N 0.208 120.749 120.570 -0.049 0.000 2.090 148 I HA -0.271 3.899 4.170 0.000 0.000 0.236 148 I C 2.352 178.393 176.117 -0.128 0.000 1.064 148 I CA 0.917 62.177 61.300 -0.066 0.000 1.324 148 I CB -0.397 37.576 38.000 -0.045 0.000 1.044 148 I HN 0.017 nan 8.210 nan 0.000 0.399 149 V N 0.875 120.690 119.914 -0.165 0.000 2.527 149 V HA -0.295 3.825 4.120 0.000 0.000 0.255 149 V C 2.508 178.391 176.094 -0.352 0.000 1.081 149 V CA 1.847 64.008 62.300 -0.231 0.000 1.092 149 V CB -0.725 30.958 31.823 -0.233 0.000 0.673 149 V HN 0.475 nan 8.190 nan 0.000 0.470 150 E N 0.883 120.848 120.200 -0.393 0.000 2.014 150 E HA -0.179 4.171 4.350 0.000 0.000 0.190 150 E C 2.538 178.950 176.600 -0.313 0.000 0.980 150 E CA 1.817 57.940 56.400 -0.462 0.000 0.807 150 E CB -0.193 29.309 29.700 -0.330 0.000 0.770 150 E HN 0.553 nan 8.360 nan 0.000 0.451 151 K N 0.933 121.240 120.400 -0.155 0.000 2.059 151 K HA -0.152 4.168 4.320 0.000 0.000 0.212 151 K C 2.392 178.953 176.600 -0.066 0.000 1.050 151 K CA 2.089 58.335 56.287 -0.069 0.000 0.927 151 K CB -1.301 31.177 32.500 -0.036 0.000 0.714 151 K HN 0.178 nan 8.250 nan 0.000 0.447 152 S N 0.618 116.261 115.700 -0.095 0.000 2.368 152 S HA -0.033 4.437 4.470 0.000 0.000 0.225 152 S C 2.024 176.590 174.600 -0.058 0.000 1.030 152 S CA 1.293 59.455 58.200 -0.063 0.000 0.999 152 S CB -0.311 62.846 63.200 -0.072 0.000 0.844 152 S HN 0.454 nan 8.310 nan 0.000 0.459 153 L N 0.880 122.006 121.223 -0.163 0.000 2.012 153 L HA -0.171 4.169 4.340 0.000 0.000 0.210 153 L C 2.746 179.701 176.870 0.141 0.000 1.073 153 L CA 1.528 56.296 54.840 -0.120 0.000 0.748 153 L CB -0.531 41.171 42.059 -0.595 0.000 0.891 153 L HN 0.304 nan 8.230 nan 0.000 0.431 154 R N 0.426 121.030 120.500 0.173 0.000 2.103 154 R HA -0.240 4.100 4.340 0.000 0.000 0.234 154 R C 2.274 178.653 176.300 0.130 0.000 1.132 154 R CA 1.988 58.242 56.100 0.256 0.000 0.925 154 R CB -0.338 30.079 30.300 0.195 0.000 0.842 154 R HN 0.083 nan 8.270 nan 0.000 0.430 155 I N 1.212 121.826 120.570 0.072 0.000 2.143 155 I HA -0.346 3.824 4.170 0.000 0.000 0.245 155 I C 2.462 178.610 176.117 0.053 0.000 1.068 155 I CA 2.008 63.333 61.300 0.042 0.000 1.326 155 I CB -0.840 37.178 38.000 0.030 0.000 1.028 155 I HN 0.406 nan 8.210 nan 0.000 0.412 156 A N 0.017 122.898 122.820 0.101 0.000 1.902 156 A HA -0.078 4.242 4.320 0.000 0.000 0.217 156 A C 2.496 180.162 177.584 0.137 0.000 1.181 156 A CA 1.775 53.909 52.037 0.161 0.000 0.623 156 A CB -1.518 17.591 19.000 0.182 0.000 0.818 156 A HN 0.470 nan 8.150 nan 0.000 0.443 157 G N -0.637 108.243 108.800 0.133 0.000 2.448 157 G HA2 -0.160 3.800 3.960 0.000 0.000 0.219 157 G HA3 -0.160 3.800 3.960 0.000 0.000 0.219 157 G C 0.807 175.728 174.900 0.034 0.000 1.127 157 G CA 1.087 46.245 45.100 0.096 0.000 0.766 157 G HN 0.445 nan 8.290 nan 0.000 0.552 158 D N -0.372 120.039 120.400 0.018 0.000 2.336 158 D HA 0.185 4.825 4.640 0.000 0.000 0.229 158 D C 1.847 178.107 176.300 -0.067 0.000 1.061 158 D CA 0.190 54.176 54.000 -0.023 0.000 0.875 158 D CB 0.430 41.219 40.800 -0.019 0.000 0.904 158 D HN 0.425 nan 8.370 nan 0.000 0.525 159 I N -1.285 119.237 120.570 -0.080 0.000 4.399 159 I HA 0.061 4.231 4.170 0.000 0.000 0.301 159 I C 0.552 176.607 176.117 -0.104 0.000 1.198 159 I CA -0.033 61.155 61.300 -0.187 0.000 1.315 159 I CB 0.961 38.695 38.000 -0.444 0.000 1.452 159 I HN -0.079 nan 8.210 nan 0.000 0.457 160 C N 3.191 122.519 119.300 0.048 0.000 2.499 160 C HA 0.252 4.712 4.460 0.000 0.000 0.386 160 C C 2.117 177.112 174.990 0.009 0.000 1.293 160 C CA -0.548 58.552 59.018 0.137 0.000 1.884 160 C CB 0.345 28.250 27.740 0.274 0.000 2.509 160 C HN 0.365 nan 8.230 nan 0.000 0.566 161 V N 3.303 123.142 119.914 -0.125 0.000 3.305 161 V HA 0.156 4.276 4.120 0.000 0.000 0.269 161 V C 0.704 176.590 176.094 -0.346 0.000 1.157 161 V CA 1.226 63.351 62.300 -0.291 0.000 1.157 161 V CB -1.041 30.500 31.823 -0.471 0.000 0.772 161 V HN 0.782 nan 8.190 nan 0.000 0.498 162 F N 0.757 120.725 119.950 0.031 0.000 2.850 162 F HA 0.562 5.089 4.527 0.000 0.000 0.306 162 F C 0.585 176.397 175.800 0.019 0.000 1.162 162 F CA -0.372 57.639 58.000 0.019 0.000 1.327 162 F CB 0.272 39.281 39.000 0.016 0.000 0.953 162 F HN 0.052 nan 8.300 nan 0.000 0.507 163 T N 0.260 114.906 114.554 0.153 0.000 2.956 163 T HA 0.316 4.666 4.350 0.000 0.000 0.312 163 T C -0.609 174.123 174.700 0.053 0.000 1.151 163 T CA -0.969 61.197 62.100 0.110 0.000 1.024 163 T CB 2.167 71.113 68.868 0.130 0.000 1.140 163 T HN 0.289 nan 8.240 nan 0.000 0.473 164 N N -0.748 117.965 118.700 0.021 0.000 2.531 164 N HA 0.493 5.233 4.740 0.000 0.000 0.290 164 N C 0.985 176.393 175.510 -0.170 0.000 1.257 164 N CA -0.851 52.164 53.050 -0.058 0.000 0.863 164 N CB 1.348 39.791 38.487 -0.074 0.000 1.320 164 N HN 0.510 nan 8.380 nan 0.000 0.538 165 T N -3.865 110.507 114.554 -0.304 0.000 3.081 165 T HA -0.005 4.345 4.350 0.000 0.000 0.255 165 T C 0.545 174.550 174.700 -1.159 0.000 1.113 165 T CA 0.132 61.835 62.100 -0.660 0.000 1.082 165 T CB -0.408 68.241 68.868 -0.364 0.000 0.939 165 T HN 0.485 nan 8.240 nan 0.000 0.506 166 N N 1.966 120.298 118.700 -0.613 0.000 2.508 166 N HA 0.241 4.981 4.740 0.000 0.000 0.253 166 N C -1.228 174.093 175.510 -0.314 0.000 1.145 166 N CA -0.329 52.457 53.050 -0.440 0.000 0.973 166 N CB -0.107 38.266 38.487 -0.190 0.000 1.305 166 N HN 0.373 nan 8.380 nan 0.000 0.506 167 F N -0.392 119.553 119.950 -0.008 0.000 2.594 167 F HA 0.611 5.138 4.527 0.000 0.000 0.335 167 F C 0.495 176.288 175.800 -0.012 0.000 1.058 167 F CA -1.582 56.407 58.000 -0.020 0.000 0.981 167 F CB 0.185 39.164 39.000 -0.035 0.000 1.289 167 F HN 0.007 nan 8.300 nan 0.000 0.490 168 T N -0.297 114.399 114.554 0.237 0.000 2.809 168 T HA 0.793 5.143 4.350 0.000 0.000 0.284 168 T C -0.847 173.887 174.700 0.056 0.000 0.992 168 T CA -0.474 61.703 62.100 0.130 0.000 0.957 168 T CB 0.505 69.425 68.868 0.087 0.000 0.942 168 T HN 0.625 nan 8.240 nan 0.000 0.439 169 I N 2.538 123.137 120.570 0.049 0.000 2.433 169 I HA 0.515 4.685 4.170 0.000 0.000 0.292 169 I C -0.266 175.891 176.117 0.068 0.000 1.001 169 I CA -0.963 60.336 61.300 -0.002 0.000 1.119 169 I CB 1.751 39.687 38.000 -0.107 0.000 1.289 169 I HN 0.504 nan 8.210 nan 0.000 0.438 170 E N 6.149 126.380 120.200 0.051 0.000 2.210 170 E HA 0.434 4.784 4.350 0.000 0.000 0.266 170 E C -0.977 175.670 176.600 0.079 0.000 0.883 170 E CA -0.550 55.896 56.400 0.076 0.000 0.761 170 E CB 2.568 32.311 29.700 0.071 0.000 1.156 170 E HN 0.714 nan 8.360 nan 0.000 0.412 171 E N 2.180 122.435 120.200 0.092 0.000 2.393 171 E HA 0.740 5.090 4.350 0.000 0.000 0.265 171 E C -0.698 175.939 176.600 0.062 0.000 0.941 171 E CA -0.960 55.489 56.400 0.082 0.000 0.801 171 E CB 1.660 31.426 29.700 0.111 0.000 1.313 171 E HN 0.182 nan 8.360 nan 0.000 0.435 172 L N 1.089 122.343 121.223 0.052 0.000 2.410 172 L HA 0.542 4.882 4.340 0.000 0.000 0.270 172 L C -2.364 174.527 176.870 0.034 0.000 0.983 172 L CA -1.898 52.968 54.840 0.044 0.000 0.822 172 L CB 2.202 44.288 42.059 0.046 0.000 1.285 172 L HN 0.567 nan 8.230 nan 0.000 0.409 173 P HA 0.000 nan 4.420 nan 0.000 0.216 173 P CA 0.000 63.118 63.100 0.031 0.000 0.800 173 P CB 0.000 31.716 31.700 0.027 0.000 0.726