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_P 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 0.000 174.698 174.700 -0.003 0.000 1.109 1 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 1 T CB 0.000 68.829 68.868 -0.065 0.000 0.612 2 T N 3.060 117.607 114.554 -0.011 0.000 3.186 2 T HA 0.469 4.819 4.350 0.000 0.000 0.320 2 T C -0.869 173.802 174.700 -0.047 0.000 0.955 2 T CA -0.636 61.458 62.100 -0.011 0.000 1.030 2 T CB 0.406 69.302 68.868 0.047 0.000 1.013 2 T HN 0.457 nan 8.240 nan 0.000 0.454 3 I N 3.538 124.061 120.570 -0.079 0.000 2.382 3 I HA 0.604 4.774 4.170 0.000 0.000 0.286 3 I C -0.180 175.885 176.117 -0.088 0.000 1.002 3 I CA -1.070 60.169 61.300 -0.101 0.000 1.135 3 I CB 1.264 39.188 38.000 -0.126 0.000 1.288 3 I HN 0.349 nan 8.210 nan 0.000 0.448 4 V N 5.495 125.351 119.914 -0.096 0.000 2.823 4 V HA 0.737 4.857 4.120 0.000 0.000 0.312 4 V C -0.669 175.371 176.094 -0.090 0.000 1.072 4 V CA -0.206 62.042 62.300 -0.087 0.000 0.937 4 V CB 2.390 34.161 31.823 -0.087 0.000 1.013 4 V HN 0.835 nan 8.190 nan 0.000 0.430 5 S N 4.420 120.079 115.700 -0.069 0.000 2.614 5 S HA 0.790 5.260 4.470 0.000 0.000 0.288 5 S C -1.408 173.165 174.600 -0.045 0.000 1.137 5 S CA -0.453 57.712 58.200 -0.057 0.000 0.992 5 S CB 1.500 64.677 63.200 -0.039 0.000 1.026 5 S HN 0.792 nan 8.310 nan 0.000 0.486 6 V N 5.218 125.106 119.914 -0.044 0.000 2.628 6 V HA 0.669 4.789 4.120 0.000 0.000 0.306 6 V C -0.010 176.075 176.094 -0.016 0.000 1.045 6 V CA -0.917 61.365 62.300 -0.031 0.000 0.905 6 V CB 1.882 33.683 31.823 -0.037 0.000 0.997 6 V HN 0.856 nan 8.190 nan 0.000 0.436 7 R N 4.141 124.636 120.500 -0.009 0.000 2.435 7 R HA 0.637 4.977 4.340 0.000 0.000 0.308 7 R C -1.094 175.207 176.300 0.001 0.000 0.975 7 R CA -0.631 55.468 56.100 -0.000 0.000 0.867 7 R CB 0.990 31.291 30.300 0.001 0.000 1.171 7 R HN 0.736 nan 8.270 nan 0.000 0.470 8 R N 3.533 124.037 120.500 0.006 0.000 2.522 8 R HA 0.167 4.507 4.340 0.000 0.000 0.273 8 R C -1.146 175.160 176.300 0.009 0.000 1.133 8 R CA -0.779 55.325 56.100 0.006 0.000 0.969 8 R CB 1.504 31.806 30.300 0.004 0.000 1.235 8 R HN 0.878 nan 8.270 nan 0.000 0.433 9 N N 1.037 119.742 118.700 0.008 0.000 2.806 9 N HA -0.153 4.587 4.740 0.000 0.000 0.248 9 N C 0.561 176.077 175.510 0.010 0.000 1.081 9 N CA 1.384 54.439 53.050 0.008 0.000 0.680 9 N CB -1.057 37.435 38.487 0.009 0.000 0.941 9 N HN 1.062 nan 8.380 nan 0.000 0.554 10 G N -1.332 107.474 108.800 0.009 0.000 2.225 10 G HA2 -0.371 3.589 3.960 0.000 0.000 0.272 10 G HA3 -0.371 3.589 3.960 0.000 0.000 0.272 10 G C -0.138 174.770 174.900 0.014 0.000 0.996 10 G CA 0.861 45.968 45.100 0.011 0.000 0.710 10 G HN 0.490 nan 8.290 nan 0.000 0.522 11 Q N -0.607 119.203 119.800 0.016 0.000 2.282 11 Q HA 0.642 4.982 4.340 0.000 0.000 0.260 11 Q C -0.475 175.539 176.000 0.023 0.000 0.964 11 Q CA -0.538 55.279 55.803 0.023 0.000 0.880 11 Q CB 2.454 31.208 28.738 0.028 0.000 1.286 11 Q HN 0.190 nan 8.270 nan 0.000 0.445 12 V N 3.049 122.980 119.914 0.029 0.000 2.483 12 V HA 0.508 4.628 4.120 0.000 0.000 0.297 12 V C -0.402 175.711 176.094 0.031 0.000 1.027 12 V CA -0.638 61.677 62.300 0.025 0.000 0.855 12 V CB 2.057 33.895 31.823 0.025 0.000 0.995 12 V HN 0.500 nan 8.190 nan 0.000 0.424 13 V N 4.812 124.736 119.914 0.017 0.000 2.914 13 V HA 0.705 4.825 4.120 0.000 0.000 0.314 13 V C -0.637 175.442 176.094 -0.024 0.000 1.084 13 V CA -0.842 61.463 62.300 0.009 0.000 0.963 13 V CB 2.371 34.191 31.823 -0.005 0.000 1.025 13 V HN 0.496 nan 8.190 nan 0.000 0.432 14 V N 2.079 121.974 119.914 -0.031 0.000 2.509 14 V HA 0.749 4.869 4.120 0.000 0.000 0.289 14 V C 0.360 176.406 176.094 -0.081 0.000 1.026 14 V CA -0.023 62.247 62.300 -0.050 0.000 0.872 14 V CB 1.585 33.399 31.823 -0.016 0.000 1.017 14 V HN 1.106 nan 8.190 nan 0.000 0.436 15 G N 2.353 111.073 108.800 -0.133 0.000 2.489 15 G HA2 0.873 4.833 3.960 0.000 0.000 0.327 15 G HA3 0.873 4.833 3.960 0.000 0.000 0.327 15 G C -0.312 174.499 174.900 -0.148 0.000 1.189 15 G CA -0.427 44.572 45.100 -0.169 0.000 0.962 15 G HN 1.102 nan 8.290 nan 0.000 0.486 16 G N -0.082 108.653 108.800 -0.108 0.000 2.703 16 G HA2 0.518 4.478 3.960 0.000 0.000 0.294 16 G HA3 0.518 4.478 3.960 0.000 0.000 0.294 16 G C -0.448 174.492 174.900 0.067 0.000 1.451 16 G CA -0.272 44.787 45.100 -0.069 0.000 0.869 16 G HN 0.718 nan 8.290 nan 0.000 0.516 17 D N -0.352 120.119 120.400 0.118 0.000 2.080 17 D HA 0.416 5.056 4.640 0.000 0.000 0.267 17 D C 0.908 177.248 176.300 0.065 0.000 1.165 17 D CA 0.494 54.605 54.000 0.186 0.000 0.982 17 D CB 0.515 41.395 40.800 0.133 0.000 1.172 17 D HN 1.222 nan 8.370 nan 0.000 0.503 18 G N -0.896 107.919 108.800 0.025 0.000 5.602 18 G HA2 0.042 4.002 3.960 0.000 0.000 0.197 18 G HA3 0.042 4.002 3.960 0.000 0.000 0.197 18 G C -0.581 174.325 174.900 0.009 0.000 0.705 18 G CA -0.418 44.688 45.100 0.011 0.000 0.662 18 G HN 0.437 nan 8.290 nan 0.000 0.365 19 Q N 1.453 121.262 119.800 0.016 0.000 2.398 19 Q HA 0.460 4.800 4.340 0.000 0.000 0.251 19 Q C -0.602 175.418 176.000 0.034 0.000 0.999 19 Q CA -0.399 55.422 55.803 0.029 0.000 0.874 19 Q CB 1.519 30.287 28.738 0.049 0.000 1.215 19 Q HN 0.046 nan 8.270 nan 0.000 0.470 20 V N 3.826 123.757 119.914 0.028 0.000 2.352 20 V HA 0.140 4.260 4.120 0.000 0.000 0.253 20 V C -0.096 176.014 176.094 0.027 0.000 1.083 20 V CA -0.144 62.166 62.300 0.017 0.000 0.993 20 V CB 0.578 32.410 31.823 0.016 0.000 1.111 20 V HN 0.663 nan 8.190 nan 0.000 0.490 21 S N 5.818 121.534 115.700 0.026 0.000 2.499 21 S HA 0.639 5.109 4.470 0.000 0.000 0.279 21 S C -0.430 174.167 174.600 -0.005 0.000 1.219 21 S CA -0.439 57.798 58.200 0.060 0.000 1.062 21 S CB 1.495 64.785 63.200 0.151 0.000 0.978 21 S HN 0.516 nan 8.310 nan 0.000 0.489 22 L N 3.699 124.938 121.223 0.028 0.000 2.388 22 L HA 0.653 4.993 4.340 0.000 0.000 0.267 22 L C 0.660 177.548 176.870 0.030 0.000 0.995 22 L CA 0.893 55.734 54.840 0.001 0.000 0.864 22 L CB -0.049 42.013 42.059 0.004 0.000 1.216 22 L HN 0.920 nan 8.230 nan 0.000 0.430 23 G N 4.396 113.202 108.800 0.010 0.000 2.595 23 G HA2 -0.343 3.617 3.960 0.000 0.000 0.297 23 G HA3 -0.343 3.617 3.960 0.000 0.000 0.297 23 G C 0.617 175.619 174.900 0.170 0.000 1.181 23 G CA 0.434 45.566 45.100 0.053 0.000 0.963 23 G HN 0.582 nan 8.290 nan 0.000 0.541 24 N N 1.857 120.654 118.700 0.162 0.000 2.197 24 N HA 0.238 4.978 4.740 0.000 0.000 0.228 24 N C 0.653 176.237 175.510 0.124 0.000 1.212 24 N CA 1.114 54.284 53.050 0.201 0.000 0.883 24 N CB 1.006 39.559 38.487 0.110 0.000 1.107 24 N HN 0.953 nan 8.380 nan 0.000 0.519 25 T N -2.099 112.520 114.554 0.108 0.000 2.922 25 T HA 0.629 4.979 4.350 0.000 0.000 0.281 25 T C 0.109 174.856 174.700 0.078 0.000 1.005 25 T CA -0.637 61.504 62.100 0.068 0.000 0.982 25 T CB 1.969 70.863 68.868 0.043 0.000 1.158 25 T HN -0.249 nan 8.240 nan 0.000 0.566 26 V N 1.678 121.622 119.914 0.050 0.000 2.409 26 V HA 0.325 4.445 4.120 0.000 0.000 0.290 26 V C 0.982 177.095 176.094 0.030 0.000 1.017 26 V CA -0.685 61.643 62.300 0.047 0.000 0.841 26 V CB 1.101 32.946 31.823 0.037 0.000 1.003 26 V HN 1.048 nan 8.190 nan 0.000 0.426 27 M N 3.489 123.105 119.600 0.028 0.000 2.349 27 M HA 0.202 4.682 4.480 0.000 0.000 0.266 27 M C 0.621 176.934 176.300 0.020 0.000 1.076 27 M CA 1.613 56.925 55.300 0.020 0.000 1.126 27 M CB 0.212 32.821 32.600 0.015 0.000 1.392 27 M HN 0.584 nan 8.290 nan 0.000 0.440 28 K N -0.947 119.466 120.400 0.022 0.000 2.600 28 K HA 0.303 4.623 4.320 0.000 0.000 0.262 28 K C -0.957 175.655 176.600 0.021 0.000 0.935 28 K CA -0.215 56.085 56.287 0.022 0.000 0.866 28 K CB 0.992 33.510 32.500 0.029 0.000 1.354 28 K HN 0.013 nan 8.250 nan 0.000 0.419 29 G N 2.565 111.373 108.800 0.012 0.000 4.433 29 G HA2 0.168 4.128 3.960 0.000 0.000 0.304 29 G HA3 0.168 4.128 3.960 0.000 0.000 0.304 29 G C -0.185 174.712 174.900 -0.006 0.000 1.254 29 G CA -0.106 44.995 45.100 0.002 0.000 0.999 29 G HN 0.748 nan 8.290 nan 0.000 0.576 30 N N -1.443 117.264 118.700 0.011 0.000 1.986 30 N HA 0.258 4.998 4.740 0.000 0.000 0.227 30 N C 0.844 176.377 175.510 0.038 0.000 1.387 30 N CA 0.295 53.354 53.050 0.014 0.000 0.810 30 N CB 0.177 38.673 38.487 0.014 0.000 1.140 30 N HN 0.216 nan 8.380 nan 0.000 0.504 31 A N 1.262 124.113 122.820 0.051 0.000 2.577 31 A HA 0.179 4.499 4.320 0.000 0.000 0.233 31 A C 0.161 177.796 177.584 0.085 0.000 1.076 31 A CA 0.141 52.230 52.037 0.087 0.000 0.767 31 A CB 0.131 19.195 19.000 0.106 0.000 1.017 31 A HN 0.373 nan 8.150 nan 0.000 0.511 32 R N 0.920 121.499 120.500 0.131 0.000 2.207 32 R HA 0.236 4.576 4.340 0.000 0.000 0.334 32 R C 0.101 176.463 176.300 0.102 0.000 1.013 32 R CA -0.240 55.925 56.100 0.107 0.000 0.858 32 R CB 1.038 31.412 30.300 0.124 0.000 1.094 32 R HN 0.742 nan 8.270 nan 0.000 0.457 33 K N 1.050 121.371 120.400 -0.131 0.000 2.367 33 K HA 0.135 4.455 4.320 0.000 0.000 0.194 33 K C -0.110 176.085 176.600 -0.676 0.000 1.027 33 K CA 0.320 56.207 56.287 -0.667 0.000 1.075 33 K CB 0.927 33.084 32.500 -0.572 0.000 0.845 33 K HN 0.208 nan 8.250 nan 0.000 0.529 34 V N 2.542 122.341 119.914 -0.191 0.000 2.443 34 V HA 0.355 4.475 4.120 0.000 0.000 0.293 34 V C -0.301 175.822 176.094 0.048 0.000 1.021 34 V CA -1.045 61.213 62.300 -0.070 0.000 0.848 34 V CB 1.481 33.275 31.823 -0.050 0.000 0.998 34 V HN 0.096 nan 8.190 nan 0.000 0.424 35 R N 3.058 123.610 120.500 0.087 0.000 2.923 35 R HA 0.692 5.032 4.340 0.000 0.000 0.252 35 R C -0.567 175.867 176.300 0.222 0.000 1.130 35 R CA -0.995 55.193 56.100 0.146 0.000 1.043 35 R CB 1.940 32.320 30.300 0.132 0.000 1.205 35 R HN 0.575 nan 8.270 nan 0.000 0.495 36 R N 0.594 121.229 120.500 0.225 0.000 2.393 36 R HA 0.546 4.886 4.340 0.000 0.000 0.310 36 R C -0.437 176.003 176.300 0.234 0.000 0.968 36 R CA -0.561 55.663 56.100 0.207 0.000 0.867 36 R CB 1.297 31.683 30.300 0.143 0.000 1.124 36 R HN 0.300 nan 8.270 nan 0.000 0.450 37 L N 2.640 124.001 121.223 0.230 0.000 2.341 37 L HA 0.369 4.709 4.340 0.000 0.000 0.267 37 L C -0.624 176.385 176.870 0.231 0.000 1.009 37 L CA -0.990 53.965 54.840 0.191 0.000 0.819 37 L CB 1.408 43.577 42.059 0.183 0.000 1.323 37 L HN 0.737 nan 8.230 nan 0.000 0.425 38 Y N 4.577 124.876 120.300 -0.002 0.000 3.128 38 Y HA -0.310 4.240 4.550 0.000 0.000 0.187 38 Y C 0.934 176.838 175.900 0.007 0.000 1.597 38 Y CA 0.716 58.809 58.100 -0.013 0.000 1.183 38 Y CB -1.312 37.140 38.460 -0.014 0.000 1.454 38 Y HN 0.901 nan 8.280 nan 0.000 0.460 39 N N -0.288 118.440 118.700 0.047 0.000 2.717 39 N HA -0.243 4.497 4.740 0.000 0.000 0.248 39 N C 0.910 176.477 175.510 0.094 0.000 1.099 39 N CA 2.442 55.516 53.050 0.039 0.000 0.843 39 N CB -1.227 37.251 38.487 -0.016 0.000 1.155 39 N HN 1.718 nan 8.380 nan 0.000 0.580 40 G N -2.988 105.897 108.800 0.141 0.000 2.155 40 G HA2 -0.021 3.939 3.960 0.000 0.000 0.135 40 G HA3 -0.021 3.939 3.960 0.000 0.000 0.135 40 G C 0.645 175.626 174.900 0.136 0.000 1.023 40 G CA 1.147 46.323 45.100 0.126 0.000 0.688 40 G HN 0.803 nan 8.290 nan 0.000 0.499 41 K N -0.962 119.545 120.400 0.178 0.000 2.276 41 K HA 0.771 5.091 4.320 0.000 0.000 0.198 41 K C 1.304 177.943 176.600 0.064 0.000 1.052 41 K CA 1.796 58.149 56.287 0.109 0.000 0.984 41 K CB 0.223 32.765 32.500 0.069 0.000 0.836 41 K HN 1.913 nan 8.250 nan 0.000 0.490 42 V N -1.757 118.219 119.914 0.105 0.000 2.823 42 V HA 0.734 4.854 4.120 0.000 0.000 0.312 42 V C -0.537 175.657 176.094 0.167 0.000 1.072 42 V CA -1.358 61.016 62.300 0.122 0.000 0.937 42 V CB 1.652 33.560 31.823 0.142 0.000 1.013 42 V HN 0.193 nan 8.190 nan 0.000 0.430 43 L N 3.387 124.703 121.223 0.155 0.000 2.322 43 L HA 0.922 5.262 4.340 0.000 0.000 0.279 43 L C 0.289 177.275 176.870 0.193 0.000 1.036 43 L CA -0.512 54.421 54.840 0.155 0.000 0.807 43 L CB 1.754 43.873 42.059 0.100 0.000 1.226 43 L HN 1.020 nan 8.230 nan 0.000 0.433 44 A N 1.889 124.845 122.820 0.226 0.000 2.381 44 A HA 0.793 5.113 4.320 0.000 0.000 0.299 44 A C -0.396 177.275 177.584 0.146 0.000 1.049 44 A CA -0.381 51.813 52.037 0.261 0.000 0.715 44 A CB 1.652 20.989 19.000 0.563 0.000 1.222 44 A HN 0.738 nan 8.150 nan 0.000 0.428 45 G N 1.494 110.342 108.800 0.080 0.000 2.544 45 G HA2 0.661 4.621 3.960 0.000 0.000 0.313 45 G HA3 0.661 4.621 3.960 0.000 0.000 0.313 45 G C -0.664 174.231 174.900 -0.009 0.000 1.316 45 G CA -0.526 44.541 45.100 -0.055 0.000 0.944 45 G HN 1.014 nan 8.290 nan 0.000 0.489 46 F N 0.934 120.839 119.950 -0.074 0.000 2.523 46 F HA 0.906 5.433 4.527 0.000 0.000 0.329 46 F C -0.016 175.761 175.800 -0.039 0.000 1.061 46 F CA -2.198 55.779 58.000 -0.039 0.000 0.967 46 F CB 2.268 41.259 39.000 -0.015 0.000 1.218 46 F HN 0.671 nan 8.300 nan 0.000 0.480 47 A N 1.460 124.333 122.820 0.088 0.000 2.480 47 A HA 0.830 5.151 4.320 0.000 0.000 0.289 47 A C -0.294 177.307 177.584 0.029 0.000 1.044 47 A CA 0.088 52.121 52.037 -0.006 0.000 0.761 47 A CB 0.772 19.732 19.000 -0.067 0.000 1.289 47 A HN 2.100 nan 8.150 nan 0.000 0.401 48 G N 0.424 109.233 108.800 0.015 0.000 2.441 48 G HA2 0.534 4.494 3.960 0.000 0.000 0.222 48 G HA3 0.534 4.494 3.960 0.000 0.000 0.222 48 G C 0.139 175.017 174.900 -0.037 0.000 1.254 48 G CA 0.245 45.335 45.100 -0.018 0.000 0.959 48 G HN 1.724 nan 8.290 nan 0.000 0.474 49 G N 0.632 109.403 108.800 -0.049 0.000 2.365 49 G HA2 0.525 4.485 3.960 0.000 0.000 0.293 49 G HA3 0.525 4.485 3.960 0.000 0.000 0.293 49 G C 1.451 176.280 174.900 -0.118 0.000 1.128 49 G CA 1.534 46.588 45.100 -0.076 0.000 0.971 49 G HN 1.856 nan 8.290 nan 0.000 0.422 50 T N 1.750 116.210 114.554 -0.157 0.000 2.654 50 T HA -0.460 3.890 4.350 0.000 0.000 0.251 50 T C 2.421 176.863 174.700 -0.430 0.000 1.163 50 T CA 2.600 64.517 62.100 -0.304 0.000 1.136 50 T CB -0.803 67.931 68.868 -0.223 0.000 0.839 50 T HN 0.935 nan 8.240 nan 0.000 0.466 51 A N 2.449 125.136 122.820 -0.223 0.000 1.821 51 A HA -0.029 4.291 4.320 0.000 0.000 0.215 51 A C 2.107 179.649 177.584 -0.071 0.000 1.214 51 A CA 1.889 53.845 52.037 -0.134 0.000 0.608 51 A CB -1.223 17.746 19.000 -0.053 0.000 0.862 51 A HN 0.579 nan 8.150 nan 0.000 0.448 52 D N -0.011 120.372 120.400 -0.029 0.000 2.357 52 D HA 0.010 4.650 4.640 0.000 0.000 0.216 52 D C 1.862 178.191 176.300 0.047 0.000 0.973 52 D CA 1.093 55.109 54.000 0.027 0.000 0.912 52 D CB -0.086 40.725 40.800 0.018 0.000 0.900 52 D HN 0.466 nan 8.370 nan 0.000 0.501 53 A N -0.100 122.705 122.820 -0.024 0.000 1.840 53 A HA -0.104 4.216 4.320 0.000 0.000 0.214 53 A C 2.016 179.687 177.584 0.145 0.000 1.198 53 A CA 0.815 52.869 52.037 0.029 0.000 0.608 53 A CB -0.912 18.043 19.000 -0.075 0.000 0.839 53 A HN 0.270 nan 8.150 nan 0.000 0.443 54 F N 0.887 120.771 119.950 -0.110 0.000 2.102 54 F HA -0.196 4.331 4.527 0.000 0.000 0.298 54 F C 3.032 178.878 175.800 0.077 0.000 1.105 54 F CA 1.271 59.252 58.000 -0.033 0.000 1.239 54 F CB -0.672 38.293 39.000 -0.058 0.000 0.991 54 F HN 0.410 nan 8.300 nan 0.000 0.474 55 T N -0.828 113.881 114.554 0.258 0.000 2.869 55 T HA -0.245 4.105 4.350 0.000 0.000 0.270 55 T C 1.518 176.339 174.700 0.203 0.000 1.082 55 T CA 1.320 63.531 62.100 0.185 0.000 1.123 55 T CB -0.557 68.395 68.868 0.141 0.000 0.856 55 T HN 0.420 nan 8.240 nan 0.000 0.499 56 L N -1.682 119.689 121.223 0.247 0.000 2.556 56 L HA 0.417 4.757 4.340 0.000 0.000 0.226 56 L C 1.904 178.965 176.870 0.317 0.000 1.089 56 L CA -0.012 54.998 54.840 0.284 0.000 0.864 56 L CB -0.145 42.073 42.059 0.266 0.000 1.067 56 L HN 0.188 nan 8.230 nan 0.000 0.477 57 F N 1.515 121.553 119.950 0.146 0.000 2.118 57 F HA 0.030 4.557 4.527 0.000 0.000 0.293 57 F C 2.439 178.317 175.800 0.129 0.000 1.102 57 F CA 1.956 60.034 58.000 0.129 0.000 1.247 57 F CB -0.724 38.277 39.000 0.002 0.000 1.017 57 F HN 0.122 nan 8.300 nan 0.000 0.475 58 E N 0.582 120.724 120.200 -0.097 0.000 2.268 58 E HA -0.097 4.253 4.350 0.000 0.000 0.195 58 E C 1.826 178.368 176.600 -0.097 0.000 0.995 58 E CA 1.243 57.508 56.400 -0.224 0.000 0.836 58 E CB -1.106 28.539 29.700 -0.091 0.000 0.763 58 E HN 0.464 nan 8.360 nan 0.000 0.491 59 L N -1.403 119.838 121.223 0.029 0.000 2.418 59 L HA 0.262 4.602 4.340 0.000 0.000 0.218 59 L C 1.858 178.786 176.870 0.097 0.000 1.125 59 L CA 1.014 55.886 54.840 0.053 0.000 0.835 59 L CB -0.030 42.090 42.059 0.102 0.000 0.953 59 L HN 0.424 nan 8.230 nan 0.000 0.454 60 F N -0.840 119.082 119.950 -0.047 0.000 2.714 60 F HA 0.118 4.645 4.527 0.000 0.000 0.294 60 F C 2.164 177.914 175.800 -0.083 0.000 1.120 60 F CA 0.525 58.508 58.000 -0.029 0.000 1.398 60 F CB 0.104 39.129 39.000 0.041 0.000 1.120 60 F HN 0.182 nan 8.300 nan 0.000 0.589 61 E N 0.564 120.652 120.200 -0.187 0.000 2.072 61 E HA -0.163 4.187 4.350 0.000 0.000 0.190 61 E C 2.609 179.080 176.600 -0.214 0.000 0.982 61 E CA 1.234 57.469 56.400 -0.275 0.000 0.803 61 E CB 0.032 29.537 29.700 -0.325 0.000 0.755 61 E HN 0.376 nan 8.360 nan 0.000 0.453 62 R N 1.450 121.856 120.500 -0.157 0.000 2.097 62 R HA -0.168 4.172 4.340 0.000 0.000 0.236 62 R C 2.110 178.347 176.300 -0.104 0.000 1.135 62 R CA 2.080 58.116 56.100 -0.107 0.000 0.934 62 R CB -1.394 28.860 30.300 -0.076 0.000 0.846 62 R HN -0.029 nan 8.270 nan 0.000 0.431 63 K N 0.371 120.683 120.400 -0.147 0.000 2.520 63 K HA 0.098 4.418 4.320 0.000 0.000 0.197 63 K C 1.841 178.298 176.600 -0.238 0.000 1.043 63 K CA 0.834 57.014 56.287 -0.178 0.000 0.944 63 K CB -0.228 32.138 32.500 -0.223 0.000 0.770 63 K HN 0.509 nan 8.250 nan 0.000 0.480 64 L N -0.891 120.162 121.223 -0.284 0.000 2.262 64 L HA -0.038 4.302 4.340 0.000 0.000 0.197 64 L C 2.591 179.488 176.870 0.045 0.000 1.073 64 L CA 1.099 55.812 54.840 -0.212 0.000 0.800 64 L CB -0.458 41.418 42.059 -0.305 0.000 0.987 64 L HN 0.279 nan 8.230 nan 0.000 0.470 65 E N 0.135 120.354 120.200 0.031 0.000 2.204 65 E HA -0.227 4.123 4.350 0.000 0.000 0.195 65 E C 1.922 178.533 176.600 0.018 0.000 0.990 65 E CA 1.933 58.351 56.400 0.029 0.000 0.821 65 E CB -0.956 28.702 29.700 -0.069 0.000 0.750 65 E HN 0.450 nan 8.360 nan 0.000 0.477 66 M N 0.055 119.679 119.600 0.040 0.000 2.628 66 M HA 0.381 4.861 4.480 0.000 0.000 0.232 66 M C 1.114 177.392 176.300 -0.036 0.000 1.128 66 M CA 1.438 56.755 55.300 0.028 0.000 1.040 66 M CB -0.869 31.781 32.600 0.085 0.000 1.608 66 M HN 0.530 nan 8.290 nan 0.000 0.507 67 H N -0.913 118.101 119.070 -0.094 0.000 3.064 67 H HA 0.429 4.985 4.556 0.000 0.000 0.232 67 H C 0.070 175.215 175.328 -0.306 0.000 1.308 67 H CA -0.242 55.710 56.048 -0.159 0.000 1.010 67 H CB -0.117 29.577 29.762 -0.114 0.000 2.408 67 H HN 0.746 nan 8.280 nan 0.000 0.599 68 Q N 0.064 119.801 119.800 -0.107 0.000 2.437 68 Q HA -0.251 4.089 4.340 0.000 0.000 0.274 68 Q C 1.105 176.996 176.000 -0.181 0.000 1.165 68 Q CA 0.924 56.669 55.803 -0.095 0.000 0.925 68 Q CB -1.696 26.843 28.738 -0.332 0.000 1.327 68 Q HN 0.826 nan 8.270 nan 0.000 0.505 69 G N -0.258 108.415 108.800 -0.213 0.000 2.198 69 G HA2 -0.344 3.616 3.960 0.000 0.000 0.260 69 G HA3 -0.344 3.616 3.960 0.000 0.000 0.260 69 G C -0.274 174.519 174.900 -0.178 0.000 1.025 69 G CA 0.403 45.133 45.100 -0.617 0.000 0.769 69 G HN 0.771 nan 8.290 nan 0.000 0.507 70 H N -0.167 118.829 119.070 -0.123 0.000 3.045 70 H HA 0.292 4.848 4.556 0.000 0.000 0.254 70 H C 1.827 177.121 175.328 -0.056 0.000 1.747 70 H CA -0.634 55.377 56.048 -0.062 0.000 1.444 70 H CB 0.575 30.343 29.762 0.010 0.000 1.778 70 H HN 0.263 nan 8.280 nan 0.000 0.544 71 L N 2.580 123.837 121.223 0.057 0.000 1.981 71 L HA -0.325 4.015 4.340 0.000 0.000 0.237 71 L C 2.217 179.162 176.870 0.126 0.000 1.095 71 L CA 1.698 56.597 54.840 0.098 0.000 0.820 71 L CB -0.839 41.280 42.059 0.101 0.000 0.914 71 L HN 0.488 nan 8.230 nan 0.000 0.442 72 L N -0.329 120.946 121.223 0.085 0.000 2.256 72 L HA -0.298 4.042 4.340 0.000 0.000 0.218 72 L C 2.493 179.403 176.870 0.066 0.000 1.089 72 L CA 2.939 57.820 54.840 0.067 0.000 0.777 72 L CB -1.382 40.693 42.059 0.027 0.000 0.890 72 L HN 0.533 nan 8.230 nan 0.000 0.439 73 K N -1.166 119.271 120.400 0.062 0.000 2.102 73 K HA 0.035 4.355 4.320 0.000 0.000 0.206 73 K C 2.128 178.721 176.600 -0.013 0.000 1.031 73 K CA 1.158 57.468 56.287 0.040 0.000 0.962 73 K CB -1.504 31.042 32.500 0.077 0.000 0.811 73 K HN 0.610 nan 8.250 nan 0.000 0.453 74 S N 1.274 116.929 115.700 -0.076 0.000 2.421 74 S HA -0.211 4.259 4.470 0.000 0.000 0.239 74 S C 2.385 177.005 174.600 0.034 0.000 1.054 74 S CA 1.759 59.830 58.200 -0.216 0.000 1.035 74 S CB -0.909 62.108 63.200 -0.304 0.000 0.840 74 S HN 0.899 nan 8.310 nan 0.000 0.475 75 A N 2.035 125.011 122.820 0.261 0.000 1.835 75 A HA 0.020 4.340 4.320 0.000 0.000 0.215 75 A C 2.512 180.205 177.584 0.182 0.000 1.199 75 A CA 1.880 54.139 52.037 0.369 0.000 0.615 75 A CB -1.335 17.812 19.000 0.244 0.000 0.838 75 A HN 0.534 nan 8.150 nan 0.000 0.444 76 V N 0.378 120.355 119.914 0.105 0.000 2.380 76 V HA -0.256 3.864 4.120 0.000 0.000 0.251 76 V C 3.006 179.130 176.094 0.050 0.000 1.063 76 V CA 2.840 65.183 62.300 0.072 0.000 1.055 76 V CB -1.839 30.013 31.823 0.048 0.000 0.657 76 V HN 0.785 nan 8.190 nan 0.000 0.455 77 E N 0.180 120.377 120.200 -0.004 0.000 2.153 77 E HA -0.218 4.132 4.350 0.000 0.000 0.194 77 E C 2.075 178.662 176.600 -0.021 0.000 0.988 77 E CA 1.596 57.967 56.400 -0.048 0.000 0.811 77 E CB -0.529 29.052 29.700 -0.199 0.000 0.746 77 E HN 0.459 nan 8.360 nan 0.000 0.466 78 L N 0.512 121.757 121.223 0.037 0.000 2.044 78 L HA 0.232 4.572 4.340 0.000 0.000 0.205 78 L C 2.779 179.708 176.870 0.098 0.000 1.075 78 L CA 2.205 57.082 54.840 0.061 0.000 0.747 78 L CB -1.037 41.162 42.059 0.234 0.000 0.903 78 L HN 0.341 nan 8.230 nan 0.000 0.435 79 A N 0.075 123.024 122.820 0.215 0.000 1.859 79 A HA -0.292 4.028 4.320 0.000 0.000 0.217 79 A C 2.568 180.284 177.584 0.220 0.000 1.198 79 A CA 3.260 55.484 52.037 0.311 0.000 0.629 79 A CB -1.298 17.821 19.000 0.199 0.000 0.830 79 A HN 0.464 nan 8.150 nan 0.000 0.446 80 K N -0.418 120.044 120.400 0.105 0.000 2.242 80 K HA -0.279 4.041 4.320 0.000 0.000 0.206 80 K C 1.524 178.133 176.600 0.014 0.000 1.045 80 K CA 2.290 58.613 56.287 0.060 0.000 0.930 80 K CB -1.305 31.212 32.500 0.029 0.000 0.726 80 K HN 0.590 nan 8.250 nan 0.000 0.462 81 D N -1.512 118.839 120.400 -0.080 0.000 2.309 81 D HA -0.096 4.544 4.640 0.000 0.000 0.212 81 D C 1.351 177.482 176.300 -0.280 0.000 0.968 81 D CA 0.511 54.363 54.000 -0.246 0.000 0.882 81 D CB -0.018 40.505 40.800 -0.461 0.000 0.918 81 D HN 0.744 nan 8.370 nan 0.000 0.503 82 W N 0.484 121.795 121.300 0.017 0.000 3.107 82 W HA 0.160 4.820 4.660 0.000 0.000 0.293 82 W C 0.360 176.886 176.519 0.011 0.000 1.239 82 W CA -0.182 57.171 57.345 0.014 0.000 1.653 82 W CB 0.191 29.660 29.460 0.014 0.000 1.068 82 W HN -0.098 nan 8.180 nan 0.000 0.615 83 R N 1.094 121.707 120.500 0.188 0.000 4.017 83 R HA 0.167 4.507 4.340 0.000 0.000 0.272 83 R C 0.601 176.943 176.300 0.069 0.000 1.516 83 R CA 0.231 56.404 56.100 0.120 0.000 1.519 83 R CB -0.005 30.356 30.300 0.102 0.000 1.422 83 R HN -0.120 nan 8.270 nan 0.000 0.719 84 T N -3.978 110.612 114.554 0.060 0.000 2.538 84 T HA 0.265 4.615 4.350 0.000 0.000 0.237 84 T C 0.246 174.966 174.700 0.033 0.000 0.818 84 T CA -0.490 61.629 62.100 0.033 0.000 1.193 84 T CB 0.907 69.781 68.868 0.009 0.000 1.497 84 T HN -0.024 nan 8.240 nan 0.000 0.503 85 D N -0.539 119.874 120.400 0.022 0.000 2.423 85 D HA 0.226 4.866 4.640 0.000 0.000 0.212 85 D C 0.652 176.964 176.300 0.021 0.000 1.060 85 D CA 0.015 54.028 54.000 0.021 0.000 0.872 85 D CB 0.476 41.284 40.800 0.014 0.000 1.012 85 D HN 0.406 nan 8.370 nan 0.000 0.503 86 R N 1.152 121.661 120.500 0.015 0.000 2.352 86 R HA 0.655 4.995 4.340 0.000 0.000 0.304 86 R C -0.712 175.594 176.300 0.010 0.000 1.104 86 R CA -0.445 55.662 56.100 0.011 0.000 0.991 86 R CB 0.620 30.919 30.300 -0.002 0.000 1.140 86 R HN -0.010 nan 8.270 nan 0.000 0.540 87 A N 3.476 126.321 122.820 0.042 0.000 2.310 87 A HA 0.233 4.553 4.320 0.000 0.000 0.260 87 A C -0.212 177.395 177.584 0.039 0.000 1.112 87 A CA -0.499 51.584 52.037 0.076 0.000 0.804 87 A CB 0.435 19.531 19.000 0.161 0.000 1.081 87 A HN 0.775 nan 8.150 nan 0.000 0.499 88 L N 1.270 122.519 121.223 0.045 0.000 2.603 88 L HA 0.287 4.627 4.340 0.000 0.000 0.242 88 L C 0.660 177.707 176.870 0.295 0.000 1.169 88 L CA -0.349 54.485 54.840 -0.010 0.000 1.029 88 L CB -0.793 40.993 42.059 -0.455 0.000 1.361 88 L HN 1.050 nan 8.230 nan 0.000 0.439 89 R N 0.784 121.407 120.500 0.204 0.000 3.812 89 R HA -0.319 4.021 4.340 0.000 0.000 0.448 89 R C -0.000 176.446 176.300 0.244 0.000 0.241 89 R CA 1.760 57.975 56.100 0.192 0.000 1.418 89 R CB -1.335 29.062 30.300 0.162 0.000 0.951 89 R HN 0.439 nan 8.270 nan 0.000 0.584 90 K N -0.176 120.358 120.400 0.223 0.000 2.688 90 K HA 0.560 4.880 4.320 0.000 0.000 0.270 90 K C -1.993 174.637 176.600 0.049 0.000 1.013 90 K CA -0.399 55.928 56.287 0.066 0.000 0.924 90 K CB 0.811 33.302 32.500 -0.014 0.000 1.378 90 K HN 0.268 nan 8.250 nan 0.000 0.402 91 L N 2.583 123.777 121.223 -0.048 0.000 2.325 91 L HA 0.449 4.789 4.340 0.000 0.000 0.281 91 L C 0.272 177.104 176.870 -0.063 0.000 1.004 91 L CA -0.855 53.983 54.840 -0.003 0.000 0.823 91 L CB 2.063 44.174 42.059 0.086 0.000 1.236 91 L HN 0.760 nan 8.230 nan 0.000 0.415 92 E N 4.031 124.209 120.200 -0.035 0.000 1.858 92 E HA 0.510 4.860 4.350 0.000 0.000 0.278 92 E C -0.235 176.342 176.600 -0.038 0.000 1.172 92 E CA -0.034 56.337 56.400 -0.049 0.000 1.127 92 E CB 0.249 29.922 29.700 -0.044 0.000 1.084 92 E HN 0.605 nan 8.360 nan 0.000 0.455 93 A N 1.801 124.594 122.820 -0.045 0.000 2.489 93 A HA 0.615 4.935 4.320 0.000 0.000 0.293 93 A C -1.110 176.458 177.584 -0.026 0.000 1.004 93 A CA -0.793 51.235 52.037 -0.014 0.000 0.626 93 A CB 0.986 20.009 19.000 0.039 0.000 1.345 93 A HN 0.276 nan 8.150 nan 0.000 0.447 94 M N 0.282 119.882 119.600 -0.001 0.000 2.550 94 M HA 0.648 5.128 4.480 0.000 0.000 0.292 94 M C -1.650 174.665 176.300 0.026 0.000 1.221 94 M CA -0.729 54.560 55.300 -0.018 0.000 0.873 94 M CB 2.096 34.667 32.600 -0.048 0.000 1.727 94 M HN 0.573 nan 8.290 nan 0.000 0.459 95 L N 2.275 123.497 121.223 -0.002 0.000 2.362 95 L HA 0.644 4.984 4.340 0.000 0.000 0.271 95 L C -1.227 175.611 176.870 -0.053 0.000 1.002 95 L CA -0.249 54.597 54.840 0.010 0.000 0.818 95 L CB 2.029 44.078 42.059 -0.018 0.000 1.298 95 L HN 0.593 nan 8.230 nan 0.000 0.420 96 I N 4.629 125.183 120.570 -0.026 0.000 2.411 96 I HA 0.419 4.589 4.170 0.000 0.000 0.284 96 I C -0.853 175.256 176.117 -0.013 0.000 1.012 96 I CA -0.762 60.515 61.300 -0.039 0.000 1.119 96 I CB 1.551 39.530 38.000 -0.036 0.000 1.261 96 I HN 0.342 nan 8.210 nan 0.000 0.448 97 V N 3.580 123.469 119.914 -0.041 0.000 2.555 97 V HA 1.014 5.134 4.120 0.000 0.000 0.302 97 V C -0.321 175.808 176.094 0.058 0.000 1.038 97 V CA -0.448 61.872 62.300 0.033 0.000 0.887 97 V CB 1.526 33.339 31.823 -0.016 0.000 0.991 97 V HN 0.748 nan 8.190 nan 0.000 0.434 98 A N 3.374 126.248 122.820 0.091 0.000 2.566 98 A HA 0.844 5.164 4.320 0.000 0.000 0.297 98 A C -1.205 176.425 177.584 0.076 0.000 1.059 98 A CA -0.236 51.842 52.037 0.069 0.000 0.691 98 A CB 1.869 20.893 19.000 0.040 0.000 1.282 98 A HN 1.234 nan 8.150 nan 0.000 0.401 99 D N 0.692 121.127 120.400 0.057 0.000 2.727 99 D HA 0.597 5.237 4.640 0.000 0.000 0.264 99 D C 0.996 177.314 176.300 0.030 0.000 1.101 99 D CA 0.243 54.270 54.000 0.044 0.000 1.122 99 D CB 0.199 41.014 40.800 0.026 0.000 1.390 99 D HN 0.572 nan 8.370 nan 0.000 0.606 100 E N -1.040 119.174 120.200 0.023 0.000 2.273 100 E HA -0.062 4.288 4.350 0.000 0.000 0.198 100 E C 1.802 178.409 176.600 0.012 0.000 1.002 100 E CA 2.853 59.264 56.400 0.019 0.000 0.828 100 E CB -1.082 28.628 29.700 0.017 0.000 0.747 100 E HN 0.697 nan 8.360 nan 0.000 0.491 101 K N -0.322 120.084 120.400 0.009 0.000 2.273 101 K HA 0.272 4.592 4.320 0.000 0.000 0.206 101 K C 1.332 177.936 176.600 0.006 0.000 1.072 101 K CA 0.849 57.138 56.287 0.003 0.000 0.953 101 K CB 0.428 32.924 32.500 -0.007 0.000 1.043 101 K HN 0.325 nan 8.250 nan 0.000 0.477 102 E N -0.195 120.013 120.200 0.013 0.000 2.334 102 E HA 0.585 4.935 4.350 0.000 0.000 0.256 102 E C -1.085 175.530 176.600 0.025 0.000 0.958 102 E CA -0.477 55.934 56.400 0.017 0.000 0.821 102 E CB 1.875 31.587 29.700 0.021 0.000 1.269 102 E HN 0.421 nan 8.360 nan 0.000 0.413 103 S N 0.042 115.755 115.700 0.021 0.000 2.592 103 S HA 0.665 5.135 4.470 0.000 0.000 0.275 103 S C -0.713 173.892 174.600 0.008 0.000 1.169 103 S CA -0.816 57.395 58.200 0.018 0.000 0.958 103 S CB 0.593 63.798 63.200 0.009 0.000 1.095 103 S HN 0.348 nan 8.310 nan 0.000 0.471 104 L N 2.383 123.606 121.223 0.000 0.000 2.251 104 L HA 0.736 5.076 4.340 0.000 0.000 0.244 104 L C -1.107 175.734 176.870 -0.049 0.000 1.095 104 L CA -1.231 53.597 54.840 -0.020 0.000 0.910 104 L CB 2.003 44.054 42.059 -0.012 0.000 1.516 104 L HN 0.830 nan 8.230 nan 0.000 0.429 105 I N 1.208 121.743 120.570 -0.059 0.000 2.571 105 I HA 0.502 4.672 4.170 0.000 0.000 0.289 105 I C -1.664 174.405 176.117 -0.081 0.000 1.115 105 I CA -0.305 60.952 61.300 -0.072 0.000 1.045 105 I CB 1.823 39.790 38.000 -0.055 0.000 1.238 105 I HN 0.425 nan 8.210 nan 0.000 0.424 106 I N 6.352 126.858 120.570 -0.106 0.000 2.465 106 I HA 0.386 4.556 4.170 0.000 0.000 0.291 106 I C 0.132 176.196 176.117 -0.088 0.000 1.014 106 I CA -0.587 60.659 61.300 -0.090 0.000 1.093 106 I CB 2.287 40.215 38.000 -0.119 0.000 1.267 106 I HN 0.545 nan 8.210 nan 0.000 0.431 107 T N 0.898 115.380 114.554 -0.120 0.000 2.907 107 T HA 0.366 4.716 4.350 0.000 0.000 0.284 107 T C 1.125 175.609 174.700 -0.360 0.000 1.004 107 T CA -0.513 61.476 62.100 -0.185 0.000 1.063 107 T CB 1.770 70.524 68.868 -0.189 0.000 0.992 107 T HN 0.769 nan 8.240 nan 0.000 0.483 108 G N 0.901 109.478 108.800 -0.373 0.000 2.708 108 G HA2 0.075 4.035 3.960 0.000 0.000 0.210 108 G HA3 0.075 4.035 3.960 0.000 0.000 0.210 108 G C 1.002 175.221 174.900 -1.135 0.000 1.141 108 G CA 0.044 44.770 45.100 -0.623 0.000 0.788 108 G HN 0.834 nan 8.290 nan 0.000 0.531 109 I N -0.207 119.843 120.570 -0.867 0.000 3.228 109 I HA 0.223 4.393 4.170 0.000 0.000 0.279 109 I C 1.464 177.057 176.117 -0.873 0.000 1.221 109 I CA 0.630 61.478 61.300 -0.753 0.000 1.458 109 I CB 0.246 38.031 38.000 -0.358 0.000 1.105 109 I HN 0.211 nan 8.210 nan 0.000 0.445 110 G N 3.269 111.581 108.800 -0.814 0.000 3.043 110 G HA2 -0.056 3.904 3.960 0.000 0.000 0.239 110 G HA3 -0.056 3.904 3.960 0.000 0.000 0.239 110 G C -1.133 173.775 174.900 0.013 0.000 1.042 110 G CA -0.215 44.802 45.100 -0.138 0.000 1.189 110 G HN 0.445 nan 8.290 nan 0.000 0.578 111 D N -1.661 118.735 120.400 -0.005 0.000 2.685 111 D HA 0.533 5.173 4.640 0.000 0.000 0.236 111 D C -0.603 175.699 176.300 0.005 0.000 1.233 111 D CA -0.548 53.457 54.000 0.009 0.000 0.760 111 D CB 1.248 42.030 40.800 -0.030 0.000 1.410 111 D HN 0.755 nan 8.370 nan 0.000 0.439 112 V N 0.012 119.935 119.914 0.016 0.000 2.604 112 V HA 0.767 4.887 4.120 0.000 0.000 0.305 112 V C -0.257 175.834 176.094 -0.005 0.000 1.043 112 V CA -0.836 61.468 62.300 0.007 0.000 0.888 112 V CB 1.782 33.623 31.823 0.030 0.000 0.995 112 V HN 0.604 nan 8.190 nan 0.000 0.429 113 V N 3.840 123.744 119.914 -0.017 0.000 2.588 113 V HA 0.450 4.570 4.120 0.000 0.000 0.304 113 V C -0.442 175.643 176.094 -0.015 0.000 1.042 113 V CA -0.626 61.664 62.300 -0.018 0.000 0.877 113 V CB 1.929 33.736 31.823 -0.027 0.000 0.996 113 V HN 0.941 nan 8.190 nan 0.000 0.425 114 Q N 4.044 123.838 119.800 -0.010 0.000 2.241 114 Q HA 0.451 4.791 4.340 0.000 0.000 0.254 114 Q C -2.237 173.756 176.000 -0.011 0.000 0.917 114 Q CA -1.600 54.198 55.803 -0.008 0.000 0.919 114 Q CB 1.834 30.570 28.738 -0.003 0.000 1.237 114 Q HN 0.519 nan 8.270 nan 0.000 0.434 115 P HA 0.003 nan 4.420 nan 0.000 0.278 115 P C -0.471 176.822 177.300 -0.011 0.000 1.270 115 P CA 0.108 63.200 63.100 -0.014 0.000 0.800 115 P CB 0.377 32.069 31.700 -0.013 0.000 1.142 116 E N -1.222 118.971 120.200 -0.011 0.000 2.303 116 E HA 0.516 4.867 4.350 0.000 0.000 0.254 116 E C 1.479 178.074 176.600 -0.008 0.000 0.979 116 E CA 0.067 56.462 56.400 -0.009 0.000 0.843 116 E CB -0.983 28.711 29.700 -0.010 0.000 1.245 116 E HN 0.427 nan 8.360 nan 0.000 0.413 117 E N 0.299 120.496 120.200 -0.006 0.000 2.276 117 E HA -0.412 3.938 4.350 0.000 0.000 0.226 117 E C 1.545 178.142 176.600 -0.005 0.000 1.090 117 E CA 3.010 59.407 56.400 -0.005 0.000 0.930 117 E CB -1.457 28.240 29.700 -0.004 0.000 0.791 117 E HN 0.867 nan 8.360 nan 0.000 0.467 118 D N -1.816 118.580 120.400 -0.007 0.000 2.264 118 D HA 0.229 4.869 4.640 0.000 0.000 0.208 118 D C 1.346 177.641 176.300 -0.008 0.000 0.966 118 D CA 2.221 56.217 54.000 -0.007 0.000 0.864 118 D CB -0.614 40.181 40.800 -0.008 0.000 0.933 118 D HN 1.420 nan 8.370 nan 0.000 0.499 119 Q N -0.597 119.197 119.800 -0.009 0.000 2.460 119 Q HA -0.154 4.186 4.340 0.000 0.000 0.311 119 Q C -0.053 175.939 176.000 -0.014 0.000 1.396 119 Q CA 1.373 57.170 55.803 -0.010 0.000 0.838 119 Q CB -2.990 25.744 28.738 -0.006 0.000 1.140 119 Q HN 0.686 nan 8.270 nan 0.000 0.415 120 I N -0.118 120.441 120.570 -0.017 0.000 2.433 120 I HA 0.785 4.955 4.170 0.000 0.000 0.292 120 I C 0.396 176.496 176.117 -0.028 0.000 1.001 120 I CA -1.132 60.154 61.300 -0.023 0.000 1.119 120 I CB 1.900 39.886 38.000 -0.023 0.000 1.289 120 I HN 0.457 nan 8.210 nan 0.000 0.438 121 L N 5.174 126.377 121.223 -0.034 0.000 2.401 121 L HA 0.874 5.214 4.340 0.000 0.000 0.266 121 L C -0.617 176.223 176.870 -0.049 0.000 0.991 121 L CA -0.637 54.180 54.840 -0.039 0.000 0.818 121 L CB 2.207 44.245 42.059 -0.036 0.000 1.321 121 L HN 0.742 nan 8.230 nan 0.000 0.413 122 A N 4.016 126.804 122.820 -0.053 0.000 2.517 122 A HA 0.856 5.176 4.320 0.000 0.000 0.297 122 A C -1.176 176.366 177.584 -0.069 0.000 1.050 122 A CA -0.423 51.576 52.037 -0.063 0.000 0.694 122 A CB 1.820 20.783 19.000 -0.061 0.000 1.277 122 A HN 0.686 nan 8.150 nan 0.000 0.400 123 I N -1.018 119.508 120.570 -0.074 0.000 3.191 123 I HA 0.989 5.160 4.170 0.000 0.000 0.313 123 I C 0.331 176.400 176.117 -0.080 0.000 1.193 123 I CA -0.455 60.799 61.300 -0.076 0.000 0.968 123 I CB 2.142 40.102 38.000 -0.067 0.000 1.262 123 I HN 2.068 nan 8.210 nan 0.000 0.456 124 G N 2.016 110.768 108.800 -0.080 0.000 2.566 124 G HA2 -0.103 3.857 3.960 0.000 0.000 0.599 124 G HA3 -0.103 3.857 3.960 0.000 0.000 0.599 124 G C 0.249 175.099 174.900 -0.083 0.000 1.292 124 G CA -0.007 45.048 45.100 -0.075 0.000 0.922 124 G HN 1.407 nan 8.290 nan 0.000 0.514 125 S N -0.788 114.877 115.700 -0.058 0.000 2.351 125 S HA 0.063 4.533 4.470 0.000 0.000 0.220 125 S C 2.409 176.954 174.600 -0.091 0.000 1.035 125 S CA 2.256 60.433 58.200 -0.038 0.000 1.031 125 S CB -0.744 62.489 63.200 0.055 0.000 0.928 125 S HN 2.272 nan 8.310 nan 0.000 0.433 126 G N 1.139 109.924 108.800 -0.025 0.000 3.234 126 G HA2 0.428 4.388 3.960 0.000 0.000 0.221 126 G HA3 0.428 4.388 3.960 0.000 0.000 0.221 126 G C 0.936 175.738 174.900 -0.165 0.000 1.229 126 G CA 0.194 45.270 45.100 -0.039 0.000 0.909 126 G HN 0.643 nan 8.290 nan 0.000 0.510 127 G N 2.108 110.785 108.800 -0.205 0.000 2.941 127 G HA2 -0.330 3.630 3.960 0.000 0.000 0.206 127 G HA3 -0.330 3.630 3.960 0.000 0.000 0.206 127 G C 1.619 176.406 174.900 -0.188 0.000 1.403 127 G CA 0.931 45.930 45.100 -0.168 0.000 0.805 127 G HN 0.429 nan 8.290 nan 0.000 0.689 128 N N 0.111 118.666 118.700 -0.241 0.000 2.251 128 N HA -0.229 4.511 4.740 0.000 0.000 0.196 128 N C 1.870 177.345 175.510 -0.058 0.000 0.993 128 N CA 1.883 54.833 53.050 -0.166 0.000 0.896 128 N CB -0.523 37.851 38.487 -0.188 0.000 0.994 128 N HN 0.697 nan 8.380 nan 0.000 0.452 129 Y N 1.220 121.517 120.300 -0.006 0.000 2.070 129 Y HA -0.169 4.381 4.550 0.000 0.000 0.279 129 Y C 2.804 178.697 175.900 -0.011 0.000 1.134 129 Y CA 0.745 58.843 58.100 -0.005 0.000 1.113 129 Y CB -0.418 38.044 38.460 0.003 0.000 0.981 129 Y HN 0.064 nan 8.280 nan 0.000 0.487 130 A N 0.293 123.194 122.820 0.135 0.000 1.917 130 A HA -0.253 4.067 4.320 0.000 0.000 0.219 130 A C 2.139 179.732 177.584 0.016 0.000 1.182 130 A CA 1.923 53.990 52.037 0.050 0.000 0.633 130 A CB -1.101 17.903 19.000 0.007 0.000 0.819 130 A HN 0.496 nan 8.150 nan 0.000 0.448 131 L N 0.214 121.438 121.223 0.002 0.000 1.989 131 L HA -0.137 4.203 4.340 0.000 0.000 0.211 131 L C 2.420 179.294 176.870 0.006 0.000 1.071 131 L CA 2.862 57.696 54.840 -0.011 0.000 0.749 131 L CB -1.100 40.942 42.059 -0.028 0.000 0.890 131 L HN 0.282 nan 8.230 nan 0.000 0.431 132 S N 0.129 115.847 115.700 0.030 0.000 2.400 132 S HA -0.186 4.284 4.470 0.000 0.000 0.232 132 S C 2.059 176.675 174.600 0.027 0.000 1.025 132 S CA 1.168 59.389 58.200 0.036 0.000 0.993 132 S CB -0.756 62.484 63.200 0.067 0.000 0.808 132 S HN 0.732 nan 8.310 nan 0.000 0.478 133 A N 1.856 124.694 122.820 0.031 0.000 1.841 133 A HA 0.180 4.500 4.320 0.000 0.000 0.214 133 A C 2.383 179.967 177.584 -0.001 0.000 1.195 133 A CA 1.641 53.688 52.037 0.016 0.000 0.611 133 A CB -1.377 17.634 19.000 0.017 0.000 0.835 133 A HN 0.505 nan 8.150 nan 0.000 0.443 134 A N 0.093 122.908 122.820 -0.009 0.000 1.848 134 A HA -0.270 4.050 4.320 0.000 0.000 0.217 134 A C 2.190 179.766 177.584 -0.012 0.000 1.220 134 A CA 2.055 54.080 52.037 -0.020 0.000 0.645 134 A CB -0.836 18.147 19.000 -0.028 0.000 0.842 134 A HN 0.551 nan 8.150 nan 0.000 0.451 135 R N -0.723 119.772 120.500 -0.009 0.000 2.159 135 R HA -0.269 4.071 4.340 0.000 0.000 0.252 135 R C 2.460 178.758 176.300 -0.003 0.000 1.144 135 R CA 1.630 57.727 56.100 -0.006 0.000 0.961 135 R CB -0.786 29.512 30.300 -0.003 0.000 0.877 135 R HN 0.590 nan 8.270 nan 0.000 0.444 136 A N 1.111 123.931 122.820 -0.000 0.000 1.873 136 A HA -0.201 4.119 4.320 0.000 0.000 0.218 136 A C 2.043 179.626 177.584 -0.002 0.000 1.193 136 A CA 1.388 53.425 52.037 0.001 0.000 0.629 136 A CB -0.504 18.498 19.000 0.004 0.000 0.826 136 A HN 0.100 nan 8.150 nan 0.000 0.447 137 L N -0.605 120.615 121.223 -0.004 0.000 1.950 137 L HA -0.109 4.231 4.340 0.000 0.000 0.210 137 L C 2.629 179.496 176.870 -0.005 0.000 1.079 137 L CA 1.717 56.554 54.840 -0.005 0.000 0.754 137 L CB -1.265 40.788 42.059 -0.010 0.000 0.889 137 L HN 0.197 nan 8.230 nan 0.000 0.433 138 V N -0.029 119.880 119.914 -0.008 0.000 2.311 138 V HA -0.398 3.722 4.120 0.000 0.000 0.259 138 V C 2.426 178.518 176.094 -0.004 0.000 1.086 138 V CA 2.253 64.549 62.300 -0.006 0.000 1.078 138 V CB -0.685 31.133 31.823 -0.009 0.000 0.668 138 V HN 0.543 nan 8.190 nan 0.000 0.452 139 E N -0.662 119.536 120.200 -0.003 0.000 2.230 139 E HA -0.048 4.302 4.350 0.000 0.000 0.192 139 E C 1.289 177.889 176.600 -0.001 0.000 0.987 139 E CA 0.752 57.150 56.400 -0.002 0.000 0.841 139 E CB -0.054 29.645 29.700 -0.002 0.000 0.783 139 E HN 0.633 nan 8.360 nan 0.000 0.481 140 N N 0.183 118.883 118.700 -0.001 0.000 2.200 140 N HA 0.043 4.783 4.740 0.000 0.000 0.224 140 N C -0.440 175.071 175.510 0.000 0.000 1.179 140 N CA 0.222 53.272 53.050 -0.000 0.000 0.877 140 N CB 1.729 40.216 38.487 0.000 0.000 1.072 140 N HN -0.057 nan 8.380 nan 0.000 0.519 141 T N -0.024 114.530 114.554 0.000 0.000 2.853 141 T HA 0.173 4.523 4.350 0.000 0.000 0.311 141 T C -1.588 173.114 174.700 0.002 0.000 1.307 141 T CA -0.403 61.698 62.100 0.001 0.000 1.019 141 T CB 1.527 70.396 68.868 0.002 0.000 1.264 141 T HN -0.180 nan 8.240 nan 0.000 0.497 142 E N 3.522 123.724 120.200 0.003 0.000 2.201 142 E HA 0.328 4.678 4.350 0.000 0.000 0.272 142 E C -0.513 176.091 176.600 0.007 0.000 1.228 142 E CA -0.092 56.311 56.400 0.005 0.000 1.305 142 E CB 0.092 29.795 29.700 0.004 0.000 1.381 142 E HN 0.455 nan 8.360 nan 0.000 0.475 143 L N 1.116 122.343 121.223 0.007 0.000 2.334 143 L HA 0.280 4.620 4.340 0.000 0.000 0.273 143 L C 0.742 177.622 176.870 0.016 0.000 1.013 143 L CA -0.946 53.900 54.840 0.011 0.000 0.816 143 L CB 1.676 43.740 42.059 0.008 0.000 1.278 143 L HN 0.197 nan 8.230 nan 0.000 0.431 144 S N 1.226 116.942 115.700 0.027 0.000 2.549 144 S HA 0.093 4.563 4.470 0.000 0.000 0.286 144 S C 1.179 175.806 174.600 0.044 0.000 1.314 144 S CA -0.068 58.156 58.200 0.040 0.000 1.062 144 S CB 1.404 64.638 63.200 0.056 0.000 0.865 144 S HN 0.748 nan 8.310 nan 0.000 0.498 145 A N 2.116 124.959 122.820 0.039 0.000 2.032 145 A HA -0.204 4.116 4.320 0.000 0.000 0.221 145 A C 2.106 179.706 177.584 0.028 0.000 1.165 145 A CA 1.864 53.915 52.037 0.023 0.000 0.645 145 A CB -1.174 17.839 19.000 0.022 0.000 0.807 145 A HN 1.067 nan 8.150 nan 0.000 0.453 146 H N -0.503 118.551 119.070 -0.027 0.000 2.294 146 H HA -0.015 4.541 4.556 0.000 0.000 0.306 146 H C 1.930 177.230 175.328 -0.047 0.000 1.065 146 H CA 1.676 57.702 56.048 -0.036 0.000 1.343 146 H CB -0.188 29.560 29.762 -0.023 0.000 1.396 146 H HN 0.615 nan 8.280 nan 0.000 0.506 147 E N 0.413 120.706 120.200 0.156 0.000 2.114 147 E HA -0.169 4.181 4.350 0.000 0.000 0.199 147 E C 2.501 179.076 176.600 -0.042 0.000 1.008 147 E CA 1.295 57.739 56.400 0.073 0.000 0.810 147 E CB 0.050 29.797 29.700 0.079 0.000 0.739 147 E HN 0.483 nan 8.360 nan 0.000 0.456 148 I N 0.217 120.760 120.570 -0.044 0.000 2.090 148 I HA -0.276 3.894 4.170 0.000 0.000 0.236 148 I C 2.357 178.400 176.117 -0.124 0.000 1.064 148 I CA 0.936 62.198 61.300 -0.063 0.000 1.324 148 I CB -0.422 37.552 38.000 -0.043 0.000 1.044 148 I HN 0.019 nan 8.210 nan 0.000 0.399 149 V N 0.879 120.696 119.914 -0.162 0.000 2.439 149 V HA -0.304 3.816 4.120 0.000 0.000 0.253 149 V C 2.520 178.405 176.094 -0.348 0.000 1.074 149 V CA 1.901 64.064 62.300 -0.228 0.000 1.076 149 V CB -0.732 30.950 31.823 -0.235 0.000 0.664 149 V HN 0.481 nan 8.190 nan 0.000 0.461 150 E N 0.855 120.823 120.200 -0.387 0.000 2.008 150 E HA -0.186 4.164 4.350 0.000 0.000 0.191 150 E C 2.538 178.956 176.600 -0.303 0.000 0.986 150 E CA 1.854 57.983 56.400 -0.452 0.000 0.807 150 E CB -0.208 29.303 29.700 -0.315 0.000 0.766 150 E HN 0.558 nan 8.360 nan 0.000 0.450 151 K N 0.924 121.235 120.400 -0.148 0.000 2.059 151 K HA -0.156 4.164 4.320 0.000 0.000 0.212 151 K C 2.396 178.958 176.600 -0.063 0.000 1.050 151 K CA 2.117 58.366 56.287 -0.064 0.000 0.927 151 K CB -1.319 31.161 32.500 -0.034 0.000 0.714 151 K HN 0.180 nan 8.250 nan 0.000 0.447 152 S N 0.593 116.237 115.700 -0.093 0.000 2.382 152 S HA -0.021 4.449 4.470 0.000 0.000 0.228 152 S C 2.017 176.581 174.600 -0.059 0.000 1.027 152 S CA 1.261 59.423 58.200 -0.063 0.000 0.991 152 S CB -0.304 62.854 63.200 -0.070 0.000 0.823 152 S HN 0.451 nan 8.310 nan 0.000 0.469 153 L N 0.868 121.992 121.223 -0.165 0.000 2.012 153 L HA -0.162 4.178 4.340 0.000 0.000 0.210 153 L C 2.740 179.695 176.870 0.143 0.000 1.073 153 L CA 1.482 56.245 54.840 -0.128 0.000 0.748 153 L CB -0.516 41.165 42.059 -0.630 0.000 0.891 153 L HN 0.302 nan 8.230 nan 0.000 0.431 154 R N 0.455 121.062 120.500 0.179 0.000 2.103 154 R HA -0.238 4.102 4.340 0.000 0.000 0.234 154 R C 2.278 178.656 176.300 0.130 0.000 1.132 154 R CA 1.977 58.232 56.100 0.258 0.000 0.925 154 R CB -0.339 30.079 30.300 0.198 0.000 0.842 154 R HN 0.073 nan 8.270 nan 0.000 0.430 155 I N 1.249 121.862 120.570 0.072 0.000 2.121 155 I HA -0.356 3.814 4.170 0.000 0.000 0.243 155 I C 2.469 178.614 176.117 0.048 0.000 1.047 155 I CA 2.040 63.363 61.300 0.039 0.000 1.308 155 I CB -0.861 37.156 38.000 0.028 0.000 1.015 155 I HN 0.414 nan 8.210 nan 0.000 0.410 156 A N 0.014 122.892 122.820 0.097 0.000 1.902 156 A HA -0.077 4.243 4.320 0.000 0.000 0.217 156 A C 2.499 180.162 177.584 0.133 0.000 1.181 156 A CA 1.789 53.919 52.037 0.156 0.000 0.623 156 A CB -1.517 17.590 19.000 0.179 0.000 0.818 156 A HN 0.476 nan 8.150 nan 0.000 0.443 157 G N -0.600 108.279 108.800 0.131 0.000 2.448 157 G HA2 -0.167 3.793 3.960 0.000 0.000 0.219 157 G HA3 -0.167 3.793 3.960 0.000 0.000 0.219 157 G C 0.818 175.738 174.900 0.033 0.000 1.127 157 G CA 1.084 46.241 45.100 0.095 0.000 0.766 157 G HN 0.444 nan 8.290 nan 0.000 0.552 158 D N -0.346 120.064 120.400 0.017 0.000 2.336 158 D HA 0.183 4.823 4.640 0.000 0.000 0.229 158 D C 1.814 178.073 176.300 -0.069 0.000 1.061 158 D CA 0.205 54.190 54.000 -0.025 0.000 0.875 158 D CB 0.418 41.205 40.800 -0.020 0.000 0.904 158 D HN 0.428 nan 8.370 nan 0.000 0.525 159 I N -1.337 119.183 120.570 -0.082 0.000 4.578 159 I HA 0.057 4.227 4.170 0.000 0.000 0.312 159 I C 0.525 176.581 176.117 -0.102 0.000 1.224 159 I CA -0.035 61.154 61.300 -0.186 0.000 1.318 159 I CB 0.987 38.719 38.000 -0.447 0.000 1.388 159 I HN -0.084 nan 8.210 nan 0.000 0.461 160 C N 3.284 122.610 119.300 0.044 0.000 2.482 160 C HA 0.251 4.711 4.460 0.000 0.000 0.378 160 C C 2.099 177.094 174.990 0.008 0.000 1.284 160 C CA -0.551 58.548 59.018 0.135 0.000 1.826 160 C CB 0.271 28.169 27.740 0.265 0.000 2.473 160 C HN 0.362 nan 8.230 nan 0.000 0.562 161 V N 3.364 123.203 119.914 -0.126 0.000 3.444 161 V HA 0.166 4.286 4.120 0.000 0.000 0.271 161 V C 0.680 176.554 176.094 -0.366 0.000 1.188 161 V CA 1.203 63.324 62.300 -0.298 0.000 1.168 161 V CB -1.048 30.487 31.823 -0.480 0.000 0.810 161 V HN 0.782 nan 8.190 nan 0.000 0.500 162 F N 0.639 120.607 119.950 0.031 0.000 2.772 162 F HA 0.553 5.080 4.527 0.000 0.000 0.302 162 F C 0.606 176.417 175.800 0.018 0.000 1.136 162 F CA -0.374 57.636 58.000 0.018 0.000 1.322 162 F CB 0.339 39.348 39.000 0.015 0.000 0.967 162 F HN 0.052 nan 8.300 nan 0.000 0.513 163 T N 0.332 114.977 114.554 0.151 0.000 2.956 163 T HA 0.325 4.675 4.350 0.000 0.000 0.312 163 T C -0.596 174.135 174.700 0.052 0.000 1.151 163 T CA -0.947 61.218 62.100 0.109 0.000 1.024 163 T CB 2.171 71.117 68.868 0.130 0.000 1.140 163 T HN 0.274 nan 8.240 nan 0.000 0.473 164 N N -0.743 117.969 118.700 0.021 0.000 2.531 164 N HA 0.492 5.232 4.740 0.000 0.000 0.290 164 N C 0.966 176.376 175.510 -0.167 0.000 1.257 164 N CA -0.863 52.152 53.050 -0.058 0.000 0.863 164 N CB 1.341 39.783 38.487 -0.076 0.000 1.320 164 N HN 0.511 nan 8.380 nan 0.000 0.538 165 T N -3.901 110.471 114.554 -0.304 0.000 3.081 165 T HA -0.005 4.345 4.350 0.000 0.000 0.255 165 T C 0.565 174.573 174.700 -1.154 0.000 1.113 165 T CA 0.131 61.832 62.100 -0.665 0.000 1.082 165 T CB -0.403 68.243 68.868 -0.370 0.000 0.939 165 T HN 0.485 nan 8.240 nan 0.000 0.506 166 N N 1.996 120.334 118.700 -0.604 0.000 2.508 166 N HA 0.228 4.968 4.740 0.000 0.000 0.253 166 N C -1.202 174.123 175.510 -0.308 0.000 1.145 166 N CA -0.304 52.485 53.050 -0.434 0.000 0.973 166 N CB -0.151 38.224 38.487 -0.187 0.000 1.305 166 N HN 0.378 nan 8.380 nan 0.000 0.506 167 F N -0.404 119.540 119.950 -0.009 0.000 2.594 167 F HA 0.615 5.142 4.527 0.000 0.000 0.335 167 F C 0.515 176.307 175.800 -0.014 0.000 1.058 167 F CA -1.583 56.404 58.000 -0.022 0.000 0.981 167 F CB 0.145 39.123 39.000 -0.037 0.000 1.289 167 F HN 0.003 nan 8.300 nan 0.000 0.490 168 T N -0.325 114.368 114.554 0.232 0.000 2.809 168 T HA 0.794 5.144 4.350 0.000 0.000 0.284 168 T C -0.847 173.883 174.700 0.051 0.000 0.992 168 T CA -0.480 61.695 62.100 0.125 0.000 0.957 168 T CB 0.538 69.455 68.868 0.082 0.000 0.942 168 T HN 0.624 nan 8.240 nan 0.000 0.439 169 I N 2.476 123.073 120.570 0.044 0.000 2.433 169 I HA 0.529 4.699 4.170 0.000 0.000 0.292 169 I C -0.275 175.879 176.117 0.061 0.000 1.001 169 I CA -0.973 60.322 61.300 -0.008 0.000 1.119 169 I CB 1.784 39.715 38.000 -0.115 0.000 1.289 169 I HN 0.504 nan 8.210 nan 0.000 0.438 170 E N 5.972 126.199 120.200 0.046 0.000 2.222 170 E HA 0.445 4.795 4.350 0.000 0.000 0.267 170 E C -1.010 175.635 176.600 0.075 0.000 0.884 170 E CA -0.563 55.881 56.400 0.073 0.000 0.764 170 E CB 2.610 32.351 29.700 0.068 0.000 1.169 170 E HN 0.717 nan 8.360 nan 0.000 0.413 171 E N 2.089 122.343 120.200 0.090 0.000 2.393 171 E HA 0.745 5.095 4.350 0.000 0.000 0.265 171 E C -0.710 175.928 176.600 0.062 0.000 0.941 171 E CA -0.960 55.488 56.400 0.081 0.000 0.801 171 E CB 1.664 31.431 29.700 0.112 0.000 1.313 171 E HN 0.180 nan 8.360 nan 0.000 0.435 172 L N 1.062 122.317 121.223 0.052 0.000 2.410 172 L HA 0.538 4.878 4.340 0.000 0.000 0.270 172 L C -2.377 174.514 176.870 0.034 0.000 0.983 172 L CA -1.902 52.965 54.840 0.045 0.000 0.822 172 L CB 2.232 44.319 42.059 0.046 0.000 1.285 172 L HN 0.569 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 63.119 63.100 0.032 0.000 0.800 173 P CB 0.000 31.717 31.700 0.028 0.000 0.726