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 1jjw_1_A DATA FIRST_RESID 1 DATA SEQUENCE TTIVSVRRNG QVVVGGDGQV SLGNTVMKGN ARKVRRLYNG KVLAGFAGGT DATA SEQUENCE ADAFTLFELF ERKLEMHQGH LLKSAVELAK DWRTDRALRK LEAMLIVADE DATA SEQUENCE KESLIITGIG DVVQPEEDQI LAIGSGGNYA LSAARALVEN TELSAHEIVE DATA SEQUENCE KSLRIAGDIC VFTNTNFTIE ELP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.725 174.700 0.042 0.000 1.109 1 T CA 0.000 62.130 62.100 0.050 0.000 1.349 1 T CB 0.000 68.855 68.868 -0.021 0.000 0.612 2 T N 3.039 117.611 114.554 0.029 0.000 3.011 2 T HA 0.617 4.967 4.350 0.001 0.000 0.303 2 T C -1.034 173.653 174.700 -0.023 0.000 0.997 2 T CA -0.642 61.463 62.100 0.009 0.000 1.007 2 T CB 0.676 69.564 68.868 0.035 0.000 1.017 2 T HN 0.396 nan 8.240 nan 0.000 0.443 3 I N 3.302 123.849 120.570 -0.039 0.000 2.465 3 I HA 0.695 4.865 4.170 0.001 0.000 0.291 3 I C -0.448 175.640 176.117 -0.048 0.000 1.014 3 I CA -1.095 60.178 61.300 -0.044 0.000 1.093 3 I CB 1.655 39.637 38.000 -0.030 0.000 1.267 3 I HN 0.384 nan 8.210 nan 0.000 0.431 4 V N 4.906 124.782 119.914 -0.064 0.000 2.971 4 V HA 0.725 4.846 4.120 0.001 0.000 0.309 4 V C -0.916 175.142 176.094 -0.060 0.000 1.130 4 V CA -0.185 62.076 62.300 -0.064 0.000 0.964 4 V CB 2.443 34.215 31.823 -0.084 0.000 1.029 4 V HN 0.868 nan 8.190 nan 0.000 0.427 5 S N 4.188 119.862 115.700 -0.043 0.000 2.538 5 S HA 0.879 5.349 4.470 0.001 0.000 0.288 5 S C -1.518 173.063 174.600 -0.031 0.000 1.108 5 S CA -0.435 57.744 58.200 -0.035 0.000 0.971 5 S CB 1.732 64.922 63.200 -0.016 0.000 1.041 5 S HN 0.830 nan 8.310 nan 0.000 0.483 6 V N 4.711 124.607 119.914 -0.030 0.000 2.789 6 V HA 0.640 4.761 4.120 0.001 0.000 0.311 6 V C -0.262 175.826 176.094 -0.009 0.000 1.073 6 V CA -0.877 61.410 62.300 -0.021 0.000 0.921 6 V CB 2.019 33.826 31.823 -0.026 0.000 1.009 6 V HN 0.882 nan 8.190 nan 0.000 0.426 7 R N 3.694 124.191 120.500 -0.004 0.000 2.439 7 R HA 0.761 5.101 4.340 0.001 0.000 0.310 7 R C -0.799 175.504 176.300 0.004 0.000 0.955 7 R CA -0.655 55.447 56.100 0.002 0.000 0.853 7 R CB 1.322 31.623 30.300 0.002 0.000 1.171 7 R HN 0.820 nan 8.270 nan 0.000 0.449 8 R N 3.389 123.894 120.500 0.009 0.000 2.566 8 R HA 0.189 4.529 4.340 0.001 0.000 0.271 8 R C -0.879 175.428 176.300 0.012 0.000 1.071 8 R CA -0.546 55.559 56.100 0.009 0.000 0.915 8 R CB 1.044 31.351 30.300 0.010 0.000 1.228 8 R HN 0.839 nan 8.270 nan 0.000 0.449 9 N N 2.282 120.988 118.700 0.009 0.000 2.714 9 N HA -0.212 4.528 4.740 0.001 0.000 0.252 9 N C 0.496 176.012 175.510 0.010 0.000 1.014 9 N CA 1.757 54.812 53.050 0.009 0.000 0.735 9 N CB -1.114 37.379 38.487 0.010 0.000 0.924 9 N HN 1.078 nan 8.380 nan 0.000 0.540 10 G N -1.681 107.125 108.800 0.009 0.000 2.162 10 G HA2 -0.326 3.634 3.960 0.001 0.000 0.260 10 G HA3 -0.326 3.634 3.960 0.001 0.000 0.260 10 G C -0.249 174.659 174.900 0.013 0.000 0.976 10 G CA 0.546 45.651 45.100 0.009 0.000 0.655 10 G HN 0.487 nan 8.290 nan 0.000 0.533 11 Q N -0.423 119.387 119.800 0.017 0.000 2.337 11 Q HA 0.695 5.035 4.340 0.001 0.000 0.266 11 Q C -0.582 175.432 176.000 0.023 0.000 1.023 11 Q CA -0.702 55.115 55.803 0.024 0.000 0.829 11 Q CB 2.726 31.483 28.738 0.033 0.000 1.306 11 Q HN 0.552 nan 8.270 nan 0.000 0.449 12 V N 2.455 122.384 119.914 0.025 0.000 2.656 12 V HA 0.675 4.795 4.120 0.001 0.000 0.307 12 V C -1.198 174.909 176.094 0.023 0.000 1.051 12 V CA -0.577 61.734 62.300 0.019 0.000 0.893 12 V CB 2.071 33.903 31.823 0.015 0.000 0.999 12 V HN 0.553 nan 8.190 nan 0.000 0.426 13 V N 6.167 126.087 119.914 0.009 0.000 2.789 13 V HA 0.657 4.777 4.120 0.001 0.000 0.311 13 V C -0.775 175.304 176.094 -0.025 0.000 1.073 13 V CA -0.571 61.727 62.300 -0.004 0.000 0.921 13 V CB 2.238 34.044 31.823 -0.029 0.000 1.009 13 V HN 0.698 nan 8.190 nan 0.000 0.426 14 V N 2.571 122.470 119.914 -0.024 0.000 2.577 14 V HA 0.945 5.065 4.120 0.001 0.000 0.303 14 V C 0.304 176.374 176.094 -0.040 0.000 1.042 14 V CA -0.115 62.170 62.300 -0.025 0.000 0.872 14 V CB 1.792 33.617 31.823 0.004 0.000 0.998 14 V HN 1.068 nan 8.190 nan 0.000 0.423 15 G N 1.962 110.722 108.800 -0.067 0.000 2.660 15 G HA2 0.833 4.793 3.960 0.001 0.000 0.294 15 G HA3 0.833 4.793 3.960 0.001 0.000 0.294 15 G C -0.664 174.197 174.900 -0.066 0.000 1.369 15 G CA -0.184 44.872 45.100 -0.073 0.000 0.912 15 G HN 1.099 nan 8.290 nan 0.000 0.479 16 G N -0.341 108.449 108.800 -0.016 0.000 2.708 16 G HA2 0.643 4.603 3.960 0.001 0.000 0.289 16 G HA3 0.643 4.603 3.960 0.001 0.000 0.289 16 G C -0.916 174.058 174.900 0.124 0.000 1.416 16 G CA -0.380 44.721 45.100 0.002 0.000 0.829 16 G HN 0.773 nan 8.290 nan 0.000 0.480 17 D N -1.400 119.087 120.400 0.145 0.000 2.469 17 D HA 0.476 5.116 4.640 0.001 0.000 0.278 17 D C 0.791 177.157 176.300 0.109 0.000 1.231 17 D CA 0.075 54.228 54.000 0.254 0.000 1.075 17 D CB 1.524 42.466 40.800 0.236 0.000 1.121 17 D HN 0.726 nan 8.370 nan 0.000 0.571 18 G N -1.313 107.530 108.800 0.072 0.000 3.695 18 G HA2 0.028 3.989 3.960 0.001 0.000 0.277 18 G HA3 0.028 3.989 3.960 0.001 0.000 0.277 18 G C 0.198 175.114 174.900 0.027 0.000 1.001 18 G CA -0.280 44.839 45.100 0.032 0.000 0.837 18 G HN 0.468 nan 8.290 nan 0.000 0.492 19 Q N 1.112 120.937 119.800 0.041 0.000 2.279 19 Q HA 0.498 4.838 4.340 0.001 0.000 0.256 19 Q C -1.041 174.991 176.000 0.054 0.000 0.937 19 Q CA -0.181 55.654 55.803 0.052 0.000 0.933 19 Q CB 1.537 30.322 28.738 0.078 0.000 1.189 19 Q HN -0.003 nan 8.270 nan 0.000 0.417 20 V N 3.616 123.562 119.914 0.054 0.000 2.378 20 V HA 0.384 4.504 4.120 0.001 0.000 0.288 20 V C -0.618 175.517 176.094 0.069 0.000 1.016 20 V CA -0.520 61.811 62.300 0.051 0.000 0.840 20 V CB 1.664 33.514 31.823 0.046 0.000 0.994 20 V HN 0.785 nan 8.190 nan 0.000 0.431 21 S N 5.711 121.457 115.700 0.077 0.000 2.537 21 S HA 0.699 5.169 4.470 0.001 0.000 0.301 21 S C -0.946 173.686 174.600 0.054 0.000 1.092 21 S CA -0.625 57.639 58.200 0.107 0.000 1.048 21 S CB 1.966 65.311 63.200 0.242 0.000 1.053 21 S HN 0.519 nan 8.310 nan 0.000 0.501 22 L N 2.945 124.208 121.223 0.066 0.000 2.372 22 L HA 0.587 4.928 4.340 0.001 0.000 0.273 22 L C 0.728 177.635 176.870 0.062 0.000 0.989 22 L CA 0.732 55.596 54.840 0.039 0.000 0.841 22 L CB 0.007 42.086 42.059 0.034 0.000 1.225 22 L HN 1.018 nan 8.230 nan 0.000 0.414 23 G N 5.883 114.712 108.800 0.048 0.000 2.574 23 G HA2 -0.348 3.612 3.960 0.001 0.000 0.286 23 G HA3 -0.348 3.612 3.960 0.001 0.000 0.286 23 G C 0.415 175.430 174.900 0.192 0.000 1.212 23 G CA 0.366 45.515 45.100 0.082 0.000 0.979 23 G HN 0.665 nan 8.290 nan 0.000 0.557 24 N N 2.270 121.074 118.700 0.174 0.000 2.378 24 N HA 0.296 5.036 4.740 0.001 0.000 0.243 24 N C 0.495 176.075 175.510 0.116 0.000 1.137 24 N CA 1.118 54.282 53.050 0.191 0.000 0.862 24 N CB 0.314 38.868 38.487 0.111 0.000 1.116 24 N HN 1.023 nan 8.380 nan 0.000 0.499 25 T N -3.584 111.041 114.554 0.119 0.000 2.906 25 T HA 0.513 4.863 4.350 0.001 0.000 0.295 25 T C -0.273 174.479 174.700 0.087 0.000 1.075 25 T CA -0.719 61.427 62.100 0.076 0.000 1.005 25 T CB 1.961 70.859 68.868 0.051 0.000 1.136 25 T HN -0.252 nan 8.240 nan 0.000 0.498 26 V N 3.284 123.235 119.914 0.061 0.000 2.383 26 V HA 0.275 4.396 4.120 0.001 0.000 0.275 26 V C 1.071 177.191 176.094 0.045 0.000 1.036 26 V CA -0.493 61.843 62.300 0.060 0.000 0.889 26 V CB 0.852 32.700 31.823 0.042 0.000 0.985 26 V HN 0.971 nan 8.190 nan 0.000 0.459 27 M N 3.087 122.715 119.600 0.046 0.000 2.486 27 M HA 0.215 4.695 4.480 0.001 0.000 0.264 27 M C 0.711 177.031 176.300 0.032 0.000 1.125 27 M CA 0.990 56.312 55.300 0.036 0.000 1.144 27 M CB 0.348 32.970 32.600 0.036 0.000 1.353 27 M HN 0.532 nan 8.290 nan 0.000 0.466 28 K N -0.692 119.729 120.400 0.035 0.000 2.557 28 K HA 0.380 4.700 4.320 0.001 0.000 0.261 28 K C -0.336 176.281 176.600 0.029 0.000 0.932 28 K CA -0.286 56.019 56.287 0.031 0.000 0.829 28 K CB 1.828 34.350 32.500 0.036 0.000 1.358 28 K HN 0.007 nan 8.250 nan 0.000 0.430 29 G N 1.637 110.449 108.800 0.019 0.000 3.228 29 G HA2 0.007 3.968 3.960 0.001 0.000 0.245 29 G HA3 0.007 3.968 3.960 0.001 0.000 0.245 29 G C 0.077 174.979 174.900 0.003 0.000 1.051 29 G CA -0.143 44.963 45.100 0.010 0.000 0.809 29 G HN 0.664 nan 8.290 nan 0.000 0.531 30 N N 0.689 119.396 118.700 0.013 0.000 2.401 30 N HA 0.378 5.118 4.740 0.001 0.000 0.264 30 N C 0.371 175.901 175.510 0.033 0.000 1.238 30 N CA -0.245 52.813 53.050 0.015 0.000 0.889 30 N CB 0.435 38.929 38.487 0.012 0.000 1.196 30 N HN 0.099 nan 8.380 nan 0.000 0.511 31 A N 1.109 123.952 122.820 0.038 0.000 2.462 31 A HA 0.330 4.650 4.320 0.001 0.000 0.243 31 A C 0.276 177.895 177.584 0.059 0.000 1.076 31 A CA -0.294 51.776 52.037 0.055 0.000 0.773 31 A CB 0.319 19.345 19.000 0.043 0.000 1.010 31 A HN 0.388 nan 8.150 nan 0.000 0.493 32 R N 1.822 122.381 120.500 0.099 0.000 2.215 32 R HA 0.249 4.590 4.340 0.001 0.000 0.336 32 R C -0.118 176.265 176.300 0.137 0.000 0.996 32 R CA -0.236 55.932 56.100 0.112 0.000 0.847 32 R CB 1.133 31.515 30.300 0.136 0.000 1.127 32 R HN 0.739 nan 8.270 nan 0.000 0.465 33 K N 1.141 121.556 120.400 0.024 0.000 2.358 33 K HA 0.164 4.484 4.320 0.001 0.000 0.197 33 K C -0.126 176.511 176.600 0.062 0.000 1.025 33 K CA 0.162 56.344 56.287 -0.175 0.000 1.104 33 K CB 1.017 33.277 32.500 -0.400 0.000 0.855 33 K HN 0.188 nan 8.250 nan 0.000 0.531 34 V N 1.443 121.449 119.914 0.154 0.000 2.540 34 V HA 0.623 4.743 4.120 0.001 0.000 0.302 34 V C -0.123 176.069 176.094 0.164 0.000 1.035 34 V CA -0.940 61.456 62.300 0.160 0.000 0.873 34 V CB 1.466 33.338 31.823 0.081 0.000 0.992 34 V HN 0.252 nan 8.190 nan 0.000 0.428 35 R N 3.217 123.791 120.500 0.122 0.000 2.867 35 R HA 0.834 5.175 4.340 0.001 0.000 0.268 35 R C -0.504 175.779 176.300 -0.030 0.000 1.014 35 R CA -0.966 55.168 56.100 0.055 0.000 0.946 35 R CB 1.393 31.730 30.300 0.061 0.000 1.208 35 R HN 0.752 nan 8.270 nan 0.000 0.477 36 R N 1.229 121.720 120.500 -0.015 0.000 2.255 36 R HA 0.595 4.935 4.340 0.001 0.000 0.326 36 R C -0.541 175.735 176.300 -0.040 0.000 0.986 36 R CA -0.434 55.655 56.100 -0.018 0.000 0.847 36 R CB 0.940 31.245 30.300 0.009 0.000 1.111 36 R HN 0.549 nan 8.270 nan 0.000 0.452 37 L N 1.622 122.819 121.223 -0.043 0.000 2.271 37 L HA 0.381 4.722 4.340 0.001 0.000 0.265 37 L C 0.322 177.250 176.870 0.097 0.000 1.013 37 L CA -1.101 53.727 54.840 -0.020 0.000 0.820 37 L CB 0.653 42.665 42.059 -0.078 0.000 1.352 37 L HN 0.669 nan 8.230 nan 0.000 0.443 38 Y N 2.112 122.362 120.300 -0.083 0.000 3.037 38 Y HA -0.361 4.189 4.550 0.000 0.000 0.204 38 Y C 0.578 176.446 175.900 -0.054 0.000 1.275 38 Y CA 0.725 58.778 58.100 -0.079 0.000 1.066 38 Y CB -1.230 37.173 38.460 -0.095 0.000 1.305 38 Y HN 0.852 nan 8.280 nan 0.000 0.499 39 N N -0.123 118.534 118.700 -0.072 0.000 2.721 39 N HA -0.259 4.481 4.740 0.001 0.000 0.249 39 N C 0.965 176.429 175.510 -0.077 0.000 1.072 39 N CA 0.781 53.763 53.050 -0.114 0.000 0.710 39 N CB -1.142 37.215 38.487 -0.216 0.000 0.993 39 N HN 1.134 nan 8.380 nan 0.000 0.547 40 G N -0.578 108.208 108.800 -0.022 0.000 2.217 40 G HA2 -0.358 3.602 3.960 0.001 0.000 0.246 40 G HA3 -0.358 3.602 3.960 0.001 0.000 0.246 40 G C 0.716 175.626 174.900 0.016 0.000 0.990 40 G CA 0.733 45.830 45.100 -0.005 0.000 0.627 40 G HN 0.476 nan 8.290 nan 0.000 0.522 41 K N -0.390 120.032 120.400 0.037 0.000 2.418 41 K HA 0.370 4.691 4.320 0.001 0.000 0.195 41 K C 0.479 177.145 176.600 0.110 0.000 1.035 41 K CA 0.775 57.110 56.287 0.081 0.000 1.003 41 K CB 0.741 33.315 32.500 0.123 0.000 0.793 41 K HN 0.302 nan 8.250 nan 0.000 0.494 42 V N 2.323 122.303 119.914 0.110 0.000 2.540 42 V HA 0.297 4.417 4.120 0.001 0.000 0.302 42 V C -0.520 175.594 176.094 0.034 0.000 1.035 42 V CA -0.851 61.498 62.300 0.081 0.000 0.873 42 V CB 1.894 33.774 31.823 0.096 0.000 0.992 42 V HN 0.075 nan 8.190 nan 0.000 0.428 43 L N 4.133 125.371 121.223 0.026 0.000 2.307 43 L HA 0.883 5.223 4.340 0.001 0.000 0.282 43 L C 0.168 177.028 176.870 -0.017 0.000 1.051 43 L CA -0.422 54.420 54.840 0.004 0.000 0.804 43 L CB 1.611 43.681 42.059 0.018 0.000 1.197 43 L HN 0.740 nan 8.230 nan 0.000 0.431 44 A N 2.108 124.887 122.820 -0.068 0.000 2.381 44 A HA 0.802 5.122 4.320 0.001 0.000 0.299 44 A C -0.274 177.369 177.584 0.098 0.000 1.049 44 A CA -0.356 51.626 52.037 -0.091 0.000 0.715 44 A CB 1.636 20.320 19.000 -0.526 0.000 1.222 44 A HN 0.761 nan 8.150 nan 0.000 0.428 45 G N 0.696 109.622 108.800 0.211 0.000 2.448 45 G HA2 0.805 4.765 3.960 0.001 0.000 0.324 45 G HA3 0.805 4.765 3.960 0.001 0.000 0.324 45 G C -0.882 174.269 174.900 0.419 0.000 1.203 45 G CA -0.614 44.647 45.100 0.267 0.000 0.954 45 G HN 1.472 nan 8.290 nan 0.000 0.480 46 F N -0.282 119.783 119.950 0.192 0.000 2.601 46 F HA 0.829 5.356 4.527 0.000 0.000 0.309 46 F C -0.430 175.411 175.800 0.068 0.000 1.089 46 F CA -2.067 56.006 58.000 0.122 0.000 0.940 46 F CB 1.774 40.803 39.000 0.049 0.000 1.273 46 F HN 0.706 nan 8.300 nan 0.000 0.450 47 A N 2.458 125.308 122.820 0.051 0.000 2.285 47 A HA 0.946 5.266 4.320 0.001 0.000 0.310 47 A C 0.069 177.724 177.584 0.118 0.000 1.266 47 A CA 0.010 52.029 52.037 -0.031 0.000 0.832 47 A CB 0.164 19.158 19.000 -0.010 0.000 1.163 47 A HN 2.285 nan 8.150 nan 0.000 0.499 48 G N 0.642 109.526 108.800 0.139 0.000 2.362 48 G HA2 0.530 4.490 3.960 0.001 0.000 0.288 48 G HA3 0.530 4.490 3.960 0.001 0.000 0.288 48 G C -0.015 175.047 174.900 0.269 0.000 1.305 48 G CA -0.088 45.127 45.100 0.191 0.000 0.910 48 G HN 1.445 nan 8.290 nan 0.000 0.518 49 G N -1.096 107.803 108.800 0.166 0.000 2.527 49 G HA2 0.528 4.489 3.960 0.001 0.000 0.248 49 G HA3 0.528 4.489 3.960 0.001 0.000 0.248 49 G C 1.444 176.419 174.900 0.125 0.000 1.231 49 G CA 1.252 46.435 45.100 0.139 0.000 0.838 49 G HN 1.753 nan 8.290 nan 0.000 0.570 50 T N -0.804 113.828 114.554 0.129 0.000 2.833 50 T HA -0.062 4.288 4.350 0.001 0.000 0.269 50 T C 2.465 177.119 174.700 -0.077 0.000 1.054 50 T CA 1.677 63.791 62.100 0.023 0.000 1.135 50 T CB -0.173 68.755 68.868 0.100 0.000 0.869 50 T HN 0.642 nan 8.240 nan 0.000 0.466 51 A N 2.073 124.867 122.820 -0.043 0.000 1.898 51 A HA -0.040 4.280 4.320 0.001 0.000 0.216 51 A C 2.160 179.706 177.584 -0.064 0.000 1.181 51 A CA 1.584 53.595 52.037 -0.044 0.000 0.620 51 A CB -0.771 18.203 19.000 -0.043 0.000 0.819 51 A HN 0.450 nan 8.150 nan 0.000 0.442 52 D N 0.222 120.558 120.400 -0.106 0.000 2.097 52 D HA -0.054 4.587 4.640 0.001 0.000 0.195 52 D C 2.228 178.319 176.300 -0.349 0.000 0.989 52 D CA 1.621 55.520 54.000 -0.168 0.000 0.827 52 D CB -0.421 40.314 40.800 -0.107 0.000 0.966 52 D HN 0.403 nan 8.370 nan 0.000 0.456 53 A N 0.071 122.581 122.820 -0.517 0.000 1.902 53 A HA -0.159 4.161 4.320 0.001 0.000 0.217 53 A C 2.126 179.215 177.584 -0.825 0.000 1.181 53 A CA 0.994 52.398 52.037 -1.055 0.000 0.623 53 A CB -1.004 16.884 19.000 -1.854 0.000 0.818 53 A HN 0.274 nan 8.150 nan 0.000 0.443 54 F N 1.300 120.955 119.950 -0.492 0.000 2.134 54 F HA -0.160 4.367 4.527 0.001 0.000 0.299 54 F C 2.503 178.186 175.800 -0.196 0.000 1.097 54 F CA 2.291 60.148 58.000 -0.238 0.000 1.264 54 F CB -0.536 38.377 39.000 -0.144 0.000 1.001 54 F HN 0.211 nan 8.300 nan 0.000 0.479 55 T N 1.481 115.991 114.554 -0.073 0.000 2.652 55 T HA -0.199 4.152 4.350 0.001 0.000 0.267 55 T C 2.099 176.643 174.700 -0.260 0.000 1.039 55 T CA 1.937 63.962 62.100 -0.125 0.000 1.153 55 T CB -0.591 68.211 68.868 -0.110 0.000 0.863 55 T HN 0.236 nan 8.240 nan 0.000 0.428 56 L N -0.357 120.626 121.223 -0.400 0.000 2.141 56 L HA -0.006 4.334 4.340 0.001 0.000 0.209 56 L C 2.332 179.099 176.870 -0.173 0.000 1.094 56 L CA 0.984 55.562 54.840 -0.438 0.000 0.763 56 L CB -0.494 41.144 42.059 -0.702 0.000 0.908 56 L HN 0.188 nan 8.230 nan 0.000 0.437 57 F N 0.155 119.954 119.950 -0.251 0.000 2.259 57 F HA -0.117 4.410 4.527 0.000 0.000 0.298 57 F C 2.581 178.284 175.800 -0.161 0.000 1.088 57 F CA 0.854 58.761 58.000 -0.155 0.000 1.358 57 F CB -0.680 38.201 39.000 -0.198 0.000 1.040 57 F HN 0.134 nan 8.300 nan 0.000 0.505 58 E N 0.149 120.266 120.200 -0.139 0.000 2.106 58 E HA -0.194 4.156 4.350 0.001 0.000 0.192 58 E C 2.191 178.751 176.600 -0.067 0.000 0.984 58 E CA 0.668 56.951 56.400 -0.195 0.000 0.806 58 E CB -0.182 29.295 29.700 -0.371 0.000 0.750 58 E HN 0.228 nan 8.360 nan 0.000 0.458 59 L N 0.137 121.332 121.223 -0.047 0.000 2.093 59 L HA -0.074 4.266 4.340 0.001 0.000 0.208 59 L C 1.904 178.828 176.870 0.090 0.000 1.085 59 L CA 1.501 56.339 54.840 -0.004 0.000 0.755 59 L CB -0.622 41.409 42.059 -0.047 0.000 0.904 59 L HN 0.174 nan 8.230 nan 0.000 0.435 60 F N 0.543 120.467 119.950 -0.044 0.000 2.146 60 F HA -0.123 4.404 4.527 0.000 0.000 0.298 60 F C 2.375 178.153 175.800 -0.036 0.000 1.096 60 F CA 1.552 59.542 58.000 -0.016 0.000 1.275 60 F CB -0.290 38.730 39.000 0.034 0.000 1.008 60 F HN 0.176 nan 8.300 nan 0.000 0.480 61 E N 0.393 120.569 120.200 -0.040 0.000 2.038 61 E HA -0.250 4.100 4.350 0.001 0.000 0.195 61 E C 2.384 178.904 176.600 -0.134 0.000 1.000 61 E CA 1.407 57.725 56.400 -0.138 0.000 0.803 61 E CB -0.557 29.120 29.700 -0.038 0.000 0.750 61 E HN 0.442 nan 8.360 nan 0.000 0.448 62 R N 0.807 121.267 120.500 -0.066 0.000 2.119 62 R HA -0.166 4.175 4.340 0.001 0.000 0.246 62 R C 2.437 178.696 176.300 -0.068 0.000 1.146 62 R CA 1.642 57.712 56.100 -0.050 0.000 0.962 62 R CB -0.174 30.111 30.300 -0.025 0.000 0.863 62 R HN 0.141 nan 8.270 nan 0.000 0.442 63 K N 0.365 120.724 120.400 -0.068 0.000 2.103 63 K HA -0.083 4.237 4.320 0.001 0.000 0.204 63 K C 2.168 178.719 176.600 -0.080 0.000 1.052 63 K CA 0.985 57.268 56.287 -0.006 0.000 0.945 63 K CB -0.123 32.427 32.500 0.083 0.000 0.722 63 K HN 0.155 nan 8.250 nan 0.000 0.443 64 L N 1.423 122.432 121.223 -0.356 0.000 2.083 64 L HA -0.239 4.102 4.340 0.001 0.000 0.209 64 L C 3.039 179.741 176.870 -0.280 0.000 1.083 64 L CA 1.903 56.437 54.840 -0.509 0.000 0.752 64 L CB -0.858 40.620 42.059 -0.969 0.000 0.899 64 L HN 0.366 nan 8.230 nan 0.000 0.433 65 E N -0.069 120.047 120.200 -0.140 0.000 2.058 65 E HA -0.266 4.085 4.350 0.001 0.000 0.194 65 E C 2.163 178.734 176.600 -0.048 0.000 0.997 65 E CA 2.384 58.781 56.400 -0.004 0.000 0.801 65 E CB -0.954 28.750 29.700 0.007 0.000 0.746 65 E HN 0.495 nan 8.360 nan 0.000 0.450 66 M N 0.284 119.810 119.600 -0.122 0.000 2.618 66 M HA 0.176 4.657 4.480 0.001 0.000 0.240 66 M C 1.559 177.628 176.300 -0.385 0.000 1.123 66 M CA 1.364 56.525 55.300 -0.233 0.000 1.060 66 M CB -0.680 31.747 32.600 -0.288 0.000 1.535 66 M HN 0.577 nan 8.290 nan 0.000 0.507 67 H N -0.438 118.594 119.070 -0.063 0.000 2.662 67 H HA 0.445 5.001 4.556 0.001 0.000 0.268 67 H C 1.185 176.503 175.328 -0.016 0.000 1.152 67 H CA 0.799 56.818 56.048 -0.048 0.000 1.072 67 H CB -0.222 29.504 29.762 -0.060 0.000 1.660 67 H HN 0.847 nan 8.280 nan 0.000 0.584 68 Q N 0.737 120.571 119.800 0.056 0.000 2.431 68 Q HA -0.192 4.148 4.340 0.001 0.000 0.344 68 Q C 1.357 177.420 176.000 0.104 0.000 1.384 68 Q CA 1.569 57.425 55.803 0.089 0.000 0.984 68 Q CB -3.159 25.625 28.738 0.078 0.000 1.204 68 Q HN 0.931 nan 8.270 nan 0.000 0.392 69 G N -0.941 107.853 108.800 -0.010 0.000 2.168 69 G HA2 -0.284 3.676 3.960 0.001 0.000 0.263 69 G HA3 -0.284 3.676 3.960 0.001 0.000 0.263 69 G C 0.111 174.961 174.900 -0.084 0.000 0.977 69 G CA 0.732 45.759 45.100 -0.121 0.000 0.659 69 G HN 1.988 nan 8.290 nan 0.000 0.533 70 H N 0.587 119.604 119.070 -0.088 0.000 2.934 70 H HA 0.358 4.914 4.556 0.000 0.000 0.273 70 H C 1.541 176.808 175.328 -0.102 0.000 1.121 70 H CA 0.090 56.102 56.048 -0.060 0.000 1.451 70 H CB 0.776 30.524 29.762 -0.024 0.000 1.469 70 H HN 0.160 nan 8.280 nan 0.000 0.476 71 L N 5.862 126.991 121.223 -0.156 0.000 1.989 71 L HA -0.207 4.133 4.340 0.001 0.000 0.211 71 L C 2.241 179.186 176.870 0.124 0.000 1.071 71 L CA 1.450 56.284 54.840 -0.011 0.000 0.749 71 L CB -0.714 41.335 42.059 -0.016 0.000 0.890 71 L HN 0.583 nan 8.230 nan 0.000 0.431 72 L N 0.066 121.350 121.223 0.101 0.000 2.017 72 L HA -0.188 4.153 4.340 0.001 0.000 0.208 72 L C 2.758 179.732 176.870 0.173 0.000 1.073 72 L CA 2.803 57.751 54.840 0.180 0.000 0.745 72 L CB -1.115 41.068 42.059 0.206 0.000 0.894 72 L HN 0.301 nan 8.230 nan 0.000 0.432 73 K N -1.305 119.235 120.400 0.235 0.000 2.097 73 K HA -0.085 4.236 4.320 0.001 0.000 0.205 73 K C 2.138 178.549 176.600 -0.316 0.000 1.050 73 K CA 1.785 57.939 56.287 -0.221 0.000 0.938 73 K CB -1.433 30.713 32.500 -0.590 0.000 0.718 73 K HN 0.559 nan 8.250 nan 0.000 0.442 74 S N 0.359 115.964 115.700 -0.159 0.000 2.368 74 S HA 0.025 4.495 4.470 0.001 0.000 0.225 74 S C 2.550 177.304 174.600 0.257 0.000 1.030 74 S CA 1.046 59.216 58.200 -0.050 0.000 0.999 74 S CB -0.317 62.782 63.200 -0.168 0.000 0.844 74 S HN 0.785 nan 8.310 nan 0.000 0.459 75 A N 1.093 124.118 122.820 0.341 0.000 1.898 75 A HA 0.001 4.322 4.320 0.001 0.000 0.216 75 A C 2.321 179.994 177.584 0.148 0.000 1.181 75 A CA 1.250 53.459 52.037 0.286 0.000 0.620 75 A CB -0.834 18.271 19.000 0.174 0.000 0.819 75 A HN 0.331 nan 8.150 nan 0.000 0.442 76 V N 0.092 120.055 119.914 0.082 0.000 2.343 76 V HA -0.270 3.850 4.120 0.001 0.000 0.247 76 V C 2.514 178.643 176.094 0.058 0.000 1.051 76 V CA 2.347 64.675 62.300 0.047 0.000 1.036 76 V CB -0.653 31.173 31.823 0.004 0.000 0.654 76 V HN 0.779 nan 8.190 nan 0.000 0.451 77 E N -0.189 120.039 120.200 0.046 0.000 2.106 77 E HA -0.231 4.119 4.350 0.001 0.000 0.192 77 E C 2.170 178.850 176.600 0.133 0.000 0.984 77 E CA 1.151 57.600 56.400 0.082 0.000 0.806 77 E CB -0.091 29.672 29.700 0.104 0.000 0.750 77 E HN 0.446 nan 8.360 nan 0.000 0.458 78 L N 1.080 122.411 121.223 0.179 0.000 2.012 78 L HA -0.141 4.199 4.340 0.001 0.000 0.210 78 L C 2.280 179.292 176.870 0.237 0.000 1.073 78 L CA 2.403 57.363 54.840 0.201 0.000 0.748 78 L CB -0.875 41.326 42.059 0.236 0.000 0.891 78 L HN 0.156 nan 8.230 nan 0.000 0.431 79 A N -0.707 122.256 122.820 0.238 0.000 1.933 79 A HA -0.270 4.050 4.320 0.001 0.000 0.218 79 A C 2.450 180.145 177.584 0.184 0.000 1.175 79 A CA 1.982 54.169 52.037 0.249 0.000 0.628 79 A CB -0.649 18.422 19.000 0.117 0.000 0.814 79 A HN 0.563 nan 8.150 nan 0.000 0.444 80 K N -0.407 120.072 120.400 0.132 0.000 2.002 80 K HA -0.209 4.112 4.320 0.001 0.000 0.209 80 K C 1.388 178.061 176.600 0.121 0.000 1.048 80 K CA 1.822 58.167 56.287 0.098 0.000 0.930 80 K CB -0.233 32.311 32.500 0.074 0.000 0.714 80 K HN 0.335 nan 8.250 nan 0.000 0.438 81 D N -0.139 120.342 120.400 0.135 0.000 2.144 81 D HA -0.194 4.446 4.640 0.001 0.000 0.199 81 D C 1.452 177.862 176.300 0.184 0.000 0.984 81 D CA 0.683 54.756 54.000 0.122 0.000 0.834 81 D CB -0.317 40.536 40.800 0.088 0.000 0.955 81 D HN 0.371 nan 8.370 nan 0.000 0.465 82 W N 2.558 123.862 121.300 0.007 0.000 2.321 82 W HA -0.172 4.489 4.660 0.001 0.000 0.306 82 W C 2.104 178.619 176.519 -0.006 0.000 1.217 82 W CA 1.675 59.017 57.345 -0.004 0.000 1.257 82 W CB -0.307 29.145 29.460 -0.013 0.000 1.145 82 W HN 0.105 nan 8.180 nan 0.000 0.509 83 R N -1.507 119.119 120.500 0.209 0.000 2.276 83 R HA 0.065 4.405 4.340 0.001 0.000 0.196 83 R C 1.704 178.048 176.300 0.074 0.000 0.961 83 R CA 1.515 57.660 56.100 0.075 0.000 1.024 83 R CB -0.796 29.504 30.300 -0.001 0.000 0.940 83 R HN -0.104 nan 8.270 nan 0.000 0.480 84 T N 0.703 115.312 114.554 0.092 0.000 2.814 84 T HA -0.094 4.256 4.350 0.001 0.000 0.254 84 T C 0.230 174.966 174.700 0.061 0.000 1.037 84 T CA 1.050 63.189 62.100 0.065 0.000 1.143 84 T CB -0.236 68.669 68.868 0.061 0.000 0.866 84 T HN 0.299 nan 8.240 nan 0.000 0.431 85 D N 1.118 121.563 120.400 0.075 0.000 2.351 85 D HA 0.107 4.748 4.640 0.001 0.000 0.251 85 D C 1.378 177.716 176.300 0.063 0.000 1.137 85 D CA -0.511 53.524 54.000 0.058 0.000 0.879 85 D CB 0.901 41.730 40.800 0.049 0.000 1.181 85 D HN 0.255 nan 8.370 nan 0.000 0.448 86 R N 3.377 123.904 120.500 0.045 0.000 2.152 86 R HA -0.079 4.261 4.340 0.001 0.000 0.232 86 R C 1.533 177.860 176.300 0.044 0.000 1.117 86 R CA 1.318 57.443 56.100 0.042 0.000 0.981 86 R CB -0.338 29.979 30.300 0.028 0.000 0.870 86 R HN 0.324 nan 8.270 nan 0.000 0.451 87 A N 1.564 124.406 122.820 0.037 0.000 1.854 87 A HA -0.021 4.299 4.320 0.001 0.000 0.214 87 A C 2.082 179.688 177.584 0.037 0.000 1.192 87 A CA 0.828 52.882 52.037 0.027 0.000 0.611 87 A CB -0.405 18.602 19.000 0.013 0.000 0.832 87 A HN 0.232 nan 8.150 nan 0.000 0.442 88 L N 0.018 121.266 121.223 0.042 0.000 2.131 88 L HA -0.077 4.264 4.340 0.001 0.000 0.210 88 L C 2.498 179.495 176.870 0.212 0.000 1.092 88 L CA 1.471 56.341 54.840 0.050 0.000 0.759 88 L CB -0.823 41.254 42.059 0.029 0.000 0.903 88 L HN 0.333 nan 8.230 nan 0.000 0.435 89 R N -0.535 120.084 120.500 0.199 0.000 2.200 89 R HA -0.142 4.199 4.340 0.001 0.000 0.234 89 R C 1.744 178.136 176.300 0.155 0.000 1.127 89 R CA 0.692 56.908 56.100 0.193 0.000 0.989 89 R CB -0.053 30.306 30.300 0.098 0.000 0.869 89 R HN 0.301 nan 8.270 nan 0.000 0.459 90 K N 0.194 120.664 120.400 0.117 0.000 2.366 90 K HA 0.001 4.322 4.320 0.001 0.000 0.198 90 K C 0.262 176.927 176.600 0.108 0.000 1.044 90 K CA 0.363 56.700 56.287 0.084 0.000 0.973 90 K CB -0.015 32.515 32.500 0.049 0.000 0.767 90 K HN 0.013 nan 8.250 nan 0.000 0.475 91 L N 1.733 123.059 121.223 0.171 0.000 2.315 91 L HA 0.093 4.434 4.340 0.001 0.000 0.283 91 L C 1.490 178.563 176.870 0.339 0.000 1.089 91 L CA 0.494 55.447 54.840 0.188 0.000 0.833 91 L CB 0.408 42.503 42.059 0.059 0.000 1.170 91 L HN 0.237 nan 8.230 nan 0.000 0.442 92 E N 2.786 123.108 120.200 0.202 0.000 2.474 92 E HA 0.501 4.851 4.350 0.001 0.000 0.195 92 E C 0.996 177.713 176.600 0.195 0.000 1.039 92 E CA 0.465 56.964 56.400 0.165 0.000 0.881 92 E CB 0.010 29.752 29.700 0.070 0.000 0.970 92 E HN 0.774 nan 8.360 nan 0.000 0.486 93 A N 0.165 123.138 122.820 0.255 0.000 2.492 93 A HA 0.589 4.909 4.320 0.001 0.000 0.236 93 A C 0.477 178.254 177.584 0.322 0.000 1.078 93 A CA 0.273 52.451 52.037 0.235 0.000 0.773 93 A CB 0.048 19.134 19.000 0.144 0.000 1.023 93 A HN 0.506 nan 8.150 nan 0.000 0.504 94 M N 0.747 120.482 119.600 0.226 0.000 2.465 94 M HA 0.534 5.014 4.480 0.001 0.000 0.316 94 M C -1.086 175.341 176.300 0.212 0.000 1.121 94 M CA -0.034 55.378 55.300 0.187 0.000 0.934 94 M CB 1.748 34.392 32.600 0.073 0.000 1.692 94 M HN 0.556 nan 8.290 nan 0.000 0.444 95 L N 3.220 124.569 121.223 0.210 0.000 2.354 95 L HA 0.726 5.066 4.340 0.001 0.000 0.264 95 L C -1.034 175.908 176.870 0.121 0.000 1.008 95 L CA -0.866 54.094 54.840 0.200 0.000 0.819 95 L CB 2.377 44.552 42.059 0.193 0.000 1.339 95 L HN 0.651 nan 8.230 nan 0.000 0.420 96 I N 2.654 123.298 120.570 0.122 0.000 2.466 96 I HA 0.499 4.670 4.170 0.001 0.000 0.289 96 I C -0.752 175.395 176.117 0.051 0.000 1.026 96 I CA -0.857 60.480 61.300 0.062 0.000 1.078 96 I CB 2.352 40.382 38.000 0.050 0.000 1.249 96 I HN 0.360 nan 8.210 nan 0.000 0.429 97 V N 3.004 122.926 119.914 0.013 0.000 2.735 97 V HA 1.021 5.141 4.120 0.001 0.000 0.310 97 V C -0.564 175.555 176.094 0.042 0.000 1.061 97 V CA -0.488 61.823 62.300 0.020 0.000 0.913 97 V CB 1.700 33.517 31.823 -0.011 0.000 1.005 97 V HN 0.815 nan 8.190 nan 0.000 0.428 98 A N 3.127 125.977 122.820 0.050 0.000 2.488 98 A HA 0.883 5.203 4.320 0.001 0.000 0.298 98 A C -1.108 176.501 177.584 0.042 0.000 1.044 98 A CA -0.168 51.892 52.037 0.039 0.000 0.693 98 A CB 1.806 20.820 19.000 0.023 0.000 1.272 98 A HN 1.297 nan 8.150 nan 0.000 0.402 99 D N 0.956 121.375 120.400 0.032 0.000 2.727 99 D HA 0.599 5.239 4.640 0.001 0.000 0.264 99 D C 0.885 177.196 176.300 0.017 0.000 1.101 99 D CA 0.264 54.283 54.000 0.031 0.000 1.122 99 D CB 0.288 41.104 40.800 0.027 0.000 1.390 99 D HN 0.492 nan 8.370 nan 0.000 0.606 100 E N -1.207 119.003 120.200 0.017 0.000 2.409 100 E HA 0.061 4.412 4.350 0.001 0.000 0.198 100 E C 1.815 178.414 176.600 -0.002 0.000 1.024 100 E CA 2.152 58.558 56.400 0.010 0.000 0.861 100 E CB -1.040 28.668 29.700 0.013 0.000 0.788 100 E HN 0.664 nan 8.360 nan 0.000 0.521 101 K N 0.533 120.924 120.400 -0.014 0.000 2.108 101 K HA 0.233 4.554 4.320 0.001 0.000 0.204 101 K C 1.282 177.867 176.600 -0.026 0.000 1.036 101 K CA 1.153 57.422 56.287 -0.029 0.000 0.965 101 K CB 0.128 32.591 32.500 -0.062 0.000 0.804 101 K HN 0.722 nan 8.250 nan 0.000 0.454 102 E N -1.273 118.911 120.200 -0.027 0.000 2.449 102 E HA 0.589 4.939 4.350 0.001 0.000 0.278 102 E C -1.385 175.215 176.600 -0.000 0.000 0.992 102 E CA -0.930 55.461 56.400 -0.016 0.000 0.807 102 E CB 1.874 31.559 29.700 -0.024 0.000 1.350 102 E HN 0.039 nan 8.360 nan 0.000 0.462 103 S N 0.439 116.141 115.700 0.004 0.000 2.500 103 S HA 0.673 5.143 4.470 0.001 0.000 0.301 103 S C -1.108 173.498 174.600 0.010 0.000 1.092 103 S CA -0.656 57.550 58.200 0.010 0.000 1.030 103 S CB 0.898 64.101 63.200 0.005 0.000 1.031 103 S HN 0.384 nan 8.310 nan 0.000 0.483 104 L N 2.012 123.243 121.223 0.014 0.000 2.469 104 L HA 0.625 4.965 4.340 0.001 0.000 0.256 104 L C -0.896 175.978 176.870 0.006 0.000 1.006 104 L CA -0.353 54.493 54.840 0.010 0.000 0.832 104 L CB 1.445 43.516 42.059 0.020 0.000 1.421 104 L HN 0.643 nan 8.230 nan 0.000 0.410 105 I N 2.265 122.836 120.570 0.002 0.000 2.441 105 I HA 0.547 4.717 4.170 0.001 0.000 0.295 105 I C -0.830 175.290 176.117 0.004 0.000 0.994 105 I CA -0.487 60.816 61.300 0.005 0.000 1.144 105 I CB 1.737 39.733 38.000 -0.006 0.000 1.314 105 I HN 0.366 nan 8.210 nan 0.000 0.445 106 I N 4.794 125.383 120.570 0.030 0.000 2.533 106 I HA 0.447 4.617 4.170 0.001 0.000 0.290 106 I C -0.306 175.850 176.117 0.065 0.000 1.056 106 I CA -0.375 60.962 61.300 0.061 0.000 1.057 106 I CB 2.280 40.353 38.000 0.121 0.000 1.240 106 I HN 0.552 nan 8.210 nan 0.000 0.423 107 T N 0.405 114.837 114.554 -0.205 0.000 2.883 107 T HA 0.450 4.800 4.350 0.001 0.000 0.296 107 T C 0.801 174.701 174.700 -1.332 0.000 1.117 107 T CA -0.371 61.363 62.100 -0.610 0.000 1.006 107 T CB 1.780 70.445 68.868 -0.339 0.000 1.191 107 T HN 0.654 nan 8.240 nan 0.000 0.508 108 G N 0.237 107.776 108.800 -2.102 0.000 2.484 108 G HA2 0.050 4.011 3.960 0.001 0.000 0.218 108 G HA3 0.050 4.011 3.960 0.001 0.000 0.218 108 G C 1.240 175.630 174.900 -0.851 0.000 1.130 108 G CA 0.872 44.687 45.100 -2.142 0.000 0.784 108 G HN 0.980 nan 8.290 nan 0.000 0.543 109 I N -3.146 117.087 120.570 -0.561 0.000 3.265 109 I HA 0.412 4.582 4.170 0.001 0.000 0.282 109 I C 1.945 177.920 176.117 -0.236 0.000 1.207 109 I CA 0.754 61.868 61.300 -0.310 0.000 1.449 109 I CB 0.399 38.269 38.000 -0.216 0.000 1.121 109 I HN -0.044 nan 8.210 nan 0.000 0.442 110 G N 0.400 109.050 108.800 -0.250 0.000 3.575 110 G HA2 0.243 4.203 3.960 0.001 0.000 0.273 110 G HA3 0.243 4.203 3.960 0.001 0.000 0.273 110 G C -0.114 174.699 174.900 -0.145 0.000 1.053 110 G CA -0.083 44.918 45.100 -0.164 0.000 0.803 110 G HN 0.349 nan 8.290 nan 0.000 0.528 111 D N -0.784 119.507 120.400 -0.182 0.000 3.254 111 D HA -0.224 4.416 4.640 0.001 0.000 0.216 111 D C 0.370 176.628 176.300 -0.070 0.000 1.556 111 D CA 1.287 55.223 54.000 -0.107 0.000 1.105 111 D CB -0.709 40.055 40.800 -0.059 0.000 0.682 111 D HN 0.112 nan 8.370 nan 0.000 0.810 112 V N 0.703 120.602 119.914 -0.025 0.000 2.567 112 V HA 0.522 4.643 4.120 0.001 0.000 0.289 112 V C 0.404 176.489 176.094 -0.015 0.000 1.049 112 V CA -0.377 61.919 62.300 -0.007 0.000 0.969 112 V CB 1.423 33.257 31.823 0.018 0.000 0.995 112 V HN 0.487 nan 8.190 nan 0.000 0.471 113 V N 2.095 122.001 119.914 -0.013 0.000 2.888 113 V HA 0.657 4.778 4.120 0.001 0.000 0.309 113 V C -0.899 175.190 176.094 -0.007 0.000 1.114 113 V CA -0.750 61.541 62.300 -0.015 0.000 0.940 113 V CB 1.761 33.568 31.823 -0.026 0.000 1.021 113 V HN 0.855 nan 8.190 nan 0.000 0.426 114 Q N 3.648 123.444 119.800 -0.006 0.000 2.248 114 Q HA 0.626 4.967 4.340 0.001 0.000 0.263 114 Q C -2.411 173.585 176.000 -0.007 0.000 1.007 114 Q CA -1.817 53.984 55.803 -0.003 0.000 0.877 114 Q CB 2.293 31.032 28.738 0.001 0.000 1.315 114 Q HN 0.786 nan 8.270 nan 0.000 0.454 115 P HA 0.134 nan 4.420 nan 0.000 0.274 115 P C -0.639 176.657 177.300 -0.008 0.000 1.256 115 P CA -0.073 63.022 63.100 -0.009 0.000 0.795 115 P CB 0.468 32.163 31.700 -0.008 0.000 1.038 116 E N -0.502 119.693 120.200 -0.009 0.000 2.385 116 E HA 0.345 4.695 4.350 0.001 0.000 0.254 116 E C 1.612 178.208 176.600 -0.005 0.000 1.228 116 E CA 0.305 56.701 56.400 -0.007 0.000 0.956 116 E CB -1.147 28.548 29.700 -0.008 0.000 1.116 116 E HN 0.574 nan 8.360 nan 0.000 0.507 117 E N 0.215 120.412 120.200 -0.004 0.000 2.339 117 E HA -0.246 4.104 4.350 0.001 0.000 0.201 117 E C 1.375 177.973 176.600 -0.003 0.000 1.015 117 E CA 2.024 58.422 56.400 -0.003 0.000 0.841 117 E CB -0.881 28.818 29.700 -0.002 0.000 0.754 117 E HN 0.709 nan 8.360 nan 0.000 0.508 118 D N -1.229 119.168 120.400 -0.004 0.000 2.355 118 D HA -0.072 4.568 4.640 0.001 0.000 0.218 118 D C 0.570 176.867 176.300 -0.006 0.000 1.004 118 D CA 0.521 54.518 54.000 -0.005 0.000 0.880 118 D CB 0.114 40.910 40.800 -0.005 0.000 0.911 118 D HN 0.236 nan 8.370 nan 0.000 0.528 119 Q N -0.517 119.280 119.800 -0.006 0.000 2.468 119 Q HA -0.170 4.170 4.340 0.001 0.000 0.289 119 Q C -0.574 175.421 176.000 -0.009 0.000 1.299 119 Q CA 0.619 56.419 55.803 -0.006 0.000 0.838 119 Q CB -2.071 26.665 28.738 -0.004 0.000 1.195 119 Q HN 0.569 nan 8.270 nan 0.000 0.456 120 I N 0.531 121.093 120.570 -0.012 0.000 2.493 120 I HA 0.544 4.714 4.170 0.001 0.000 0.298 120 I C 0.318 176.424 176.117 -0.019 0.000 0.998 120 I CA -0.768 60.522 61.300 -0.017 0.000 1.137 120 I CB 1.542 39.531 38.000 -0.019 0.000 1.310 120 I HN 0.010 nan 8.210 nan 0.000 0.445 121 L N 5.046 126.256 121.223 -0.022 0.000 2.422 121 L HA 0.891 5.231 4.340 0.001 0.000 0.264 121 L C -0.761 176.092 176.870 -0.029 0.000 0.984 121 L CA -0.567 54.260 54.840 -0.022 0.000 0.819 121 L CB 2.208 44.259 42.059 -0.014 0.000 1.330 121 L HN 0.723 nan 8.230 nan 0.000 0.410 122 A N 3.164 125.964 122.820 -0.034 0.000 2.574 122 A HA 0.924 5.244 4.320 0.001 0.000 0.297 122 A C -1.233 176.325 177.584 -0.043 0.000 1.062 122 A CA -0.459 51.553 52.037 -0.042 0.000 0.686 122 A CB 1.909 20.876 19.000 -0.055 0.000 1.285 122 A HN 0.709 nan 8.150 nan 0.000 0.403 123 I N -1.641 118.906 120.570 -0.039 0.000 3.191 123 I HA 0.972 5.142 4.170 0.001 0.000 0.313 123 I C 0.251 176.344 176.117 -0.041 0.000 1.193 123 I CA -0.540 60.738 61.300 -0.036 0.000 0.968 123 I CB 2.088 40.083 38.000 -0.009 0.000 1.262 123 I HN 2.132 nan 8.210 nan 0.000 0.456 124 G N 1.842 110.619 108.800 -0.039 0.000 2.662 124 G HA2 -0.115 3.845 3.960 0.001 0.000 0.686 124 G HA3 -0.115 3.845 3.960 0.001 0.000 0.686 124 G C 0.299 175.173 174.900 -0.042 0.000 1.271 124 G CA -0.048 45.032 45.100 -0.034 0.000 0.816 124 G HN 1.596 nan 8.290 nan 0.000 0.608 125 S N -0.655 115.038 115.700 -0.012 0.000 2.400 125 S HA 0.034 4.504 4.470 0.001 0.000 0.232 125 S C 2.307 176.894 174.600 -0.023 0.000 1.025 125 S CA 2.099 60.305 58.200 0.010 0.000 0.993 125 S CB -0.199 63.066 63.200 0.107 0.000 0.808 125 S HN 2.203 nan 8.310 nan 0.000 0.478 126 G N 0.257 109.069 108.800 0.019 0.000 3.042 126 G HA2 0.418 4.378 3.960 0.001 0.000 0.212 126 G HA3 0.418 4.378 3.960 0.001 0.000 0.212 126 G C 1.171 175.989 174.900 -0.136 0.000 1.166 126 G CA 0.203 45.319 45.100 0.026 0.000 0.767 126 G HN 0.601 nan 8.290 nan 0.000 0.546 127 G N 1.800 110.512 108.800 -0.146 0.000 2.529 127 G HA2 -0.334 3.626 3.960 0.001 0.000 0.219 127 G HA3 -0.334 3.626 3.960 0.001 0.000 0.219 127 G C 1.671 176.462 174.900 -0.182 0.000 1.177 127 G CA 1.070 46.089 45.100 -0.135 0.000 0.773 127 G HN 0.417 nan 8.290 nan 0.000 0.573 128 N N -0.260 118.248 118.700 -0.319 0.000 2.381 128 N HA -0.056 4.685 4.740 0.001 0.000 0.182 128 N C 1.822 177.210 175.510 -0.203 0.000 1.025 128 N CA 0.829 53.713 53.050 -0.277 0.000 0.888 128 N CB -0.253 38.050 38.487 -0.307 0.000 0.965 128 N HN 0.422 nan 8.380 nan 0.000 0.438 129 Y N 1.070 121.368 120.300 -0.003 0.000 2.220 129 Y HA 0.094 4.644 4.550 0.000 0.000 0.291 129 Y C 2.457 178.347 175.900 -0.017 0.000 1.129 129 Y CA 0.246 58.343 58.100 -0.005 0.000 1.161 129 Y CB -1.014 37.447 38.460 0.002 0.000 0.997 129 Y HN -0.018 nan 8.280 nan 0.000 0.522 130 A N -0.034 122.834 122.820 0.080 0.000 1.933 130 A HA -0.147 4.173 4.320 0.001 0.000 0.218 130 A C 2.246 179.826 177.584 -0.006 0.000 1.175 130 A CA 1.536 53.582 52.037 0.015 0.000 0.628 130 A CB -1.065 17.916 19.000 -0.031 0.000 0.814 130 A HN 0.390 nan 8.150 nan 0.000 0.444 131 L N 0.096 121.306 121.223 -0.022 0.000 2.046 131 L HA -0.109 4.232 4.340 0.001 0.000 0.208 131 L C 2.502 179.370 176.870 -0.004 0.000 1.077 131 L CA 2.613 57.438 54.840 -0.024 0.000 0.747 131 L CB -0.677 41.357 42.059 -0.041 0.000 0.896 131 L HN 0.297 nan 8.230 nan 0.000 0.432 132 S N -0.091 115.620 115.700 0.018 0.000 2.368 132 S HA -0.136 4.334 4.470 0.001 0.000 0.225 132 S C 2.094 176.710 174.600 0.026 0.000 1.030 132 S CA 1.110 59.329 58.200 0.032 0.000 0.999 132 S CB -0.686 62.554 63.200 0.068 0.000 0.844 132 S HN 0.665 nan 8.310 nan 0.000 0.459 133 A N 1.666 124.504 122.820 0.031 0.000 1.898 133 A HA 0.148 4.469 4.320 0.001 0.000 0.216 133 A C 2.373 179.957 177.584 0.001 0.000 1.181 133 A CA 1.665 53.712 52.037 0.016 0.000 0.620 133 A CB -1.122 17.887 19.000 0.015 0.000 0.819 133 A HN 0.510 nan 8.150 nan 0.000 0.442 134 A N -0.255 122.560 122.820 -0.008 0.000 1.902 134 A HA -0.160 4.160 4.320 0.001 0.000 0.217 134 A C 2.250 179.829 177.584 -0.009 0.000 1.181 134 A CA 1.545 53.572 52.037 -0.016 0.000 0.623 134 A CB -0.468 18.516 19.000 -0.027 0.000 0.818 134 A HN 0.537 nan 8.150 nan 0.000 0.443 135 R N -0.621 119.875 120.500 -0.005 0.000 2.081 135 R HA -0.083 4.257 4.340 0.001 0.000 0.235 135 R C 2.480 178.781 176.300 0.000 0.000 1.131 135 R CA 1.174 57.272 56.100 -0.003 0.000 0.960 135 R CB -0.441 29.858 30.300 -0.002 0.000 0.856 135 R HN 0.524 nan 8.270 nan 0.000 0.436 136 A N 0.929 123.750 122.820 0.003 0.000 1.902 136 A HA -0.145 4.176 4.320 0.001 0.000 0.217 136 A C 1.969 179.555 177.584 0.003 0.000 1.181 136 A CA 1.131 53.171 52.037 0.004 0.000 0.623 136 A CB -0.327 18.678 19.000 0.007 0.000 0.818 136 A HN 0.091 nan 8.150 nan 0.000 0.443 137 L N -0.481 120.743 121.223 0.001 0.000 2.056 137 L HA -0.083 4.258 4.340 0.001 0.000 0.207 137 L C 2.611 179.481 176.870 0.001 0.000 1.078 137 L CA 1.268 56.108 54.840 0.001 0.000 0.749 137 L CB -0.950 41.108 42.059 -0.002 0.000 0.901 137 L HN 0.208 nan 8.230 nan 0.000 0.433 138 V N -0.581 119.333 119.914 -0.001 0.000 2.295 138 V HA -0.261 3.860 4.120 0.001 0.000 0.246 138 V C 2.309 178.404 176.094 0.001 0.000 1.049 138 V CA 1.567 63.867 62.300 -0.000 0.000 1.024 138 V CB -0.444 31.377 31.823 -0.002 0.000 0.648 138 V HN 0.458 nan 8.190 nan 0.000 0.447 139 E N 0.041 120.241 120.200 0.001 0.000 2.347 139 E HA -0.117 4.234 4.350 0.001 0.000 0.196 139 E C 1.079 177.681 176.600 0.002 0.000 1.008 139 E CA 1.142 57.543 56.400 0.002 0.000 0.852 139 E CB -0.046 29.655 29.700 0.001 0.000 0.783 139 E HN 0.691 nan 8.360 nan 0.000 0.505 140 N N -0.614 118.088 118.700 0.003 0.000 2.160 140 N HA 0.024 4.764 4.740 0.001 0.000 0.226 140 N C -0.704 174.809 175.510 0.004 0.000 1.256 140 N CA 0.116 53.168 53.050 0.004 0.000 0.890 140 N CB 1.487 39.976 38.487 0.004 0.000 1.116 140 N HN 0.011 nan 8.380 nan 0.000 0.517 141 T N -3.218 111.339 114.554 0.005 0.000 2.812 141 T HA 0.357 4.707 4.350 0.001 0.000 0.294 141 T C -0.239 174.465 174.700 0.006 0.000 1.159 141 T CA -0.687 61.417 62.100 0.006 0.000 1.008 141 T CB 1.955 70.828 68.868 0.007 0.000 1.289 141 T HN -0.218 nan 8.240 nan 0.000 0.514 142 E N 0.423 120.627 120.200 0.008 0.000 2.501 142 E HA 0.266 4.616 4.350 0.001 0.000 0.201 142 E C 0.337 176.943 176.600 0.011 0.000 1.016 142 E CA -0.223 56.182 56.400 0.008 0.000 0.920 142 E CB 0.138 29.842 29.700 0.007 0.000 1.023 142 E HN 0.550 nan 8.360 nan 0.000 0.474 143 L N 2.358 123.588 121.223 0.013 0.000 2.529 143 L HA -0.050 4.290 4.340 0.001 0.000 0.287 143 L C 1.205 178.088 176.870 0.022 0.000 1.241 143 L CA 0.122 54.973 54.840 0.018 0.000 0.857 143 L CB -0.003 42.068 42.059 0.018 0.000 1.113 143 L HN 0.046 nan 8.230 nan 0.000 0.504 144 S N 1.811 117.530 115.700 0.032 0.000 2.600 144 S HA 0.260 4.730 4.470 0.001 0.000 0.265 144 S C 1.118 175.746 174.600 0.048 0.000 1.325 144 S CA -0.254 57.970 58.200 0.041 0.000 1.002 144 S CB 1.419 64.650 63.200 0.052 0.000 0.921 144 S HN 0.695 nan 8.310 nan 0.000 0.554 145 A N 0.619 123.467 122.820 0.047 0.000 1.978 145 A HA -0.163 4.157 4.320 0.001 0.000 0.220 145 A C 2.191 179.802 177.584 0.044 0.000 1.170 145 A CA 1.735 53.791 52.037 0.033 0.000 0.636 145 A CB -1.379 17.638 19.000 0.027 0.000 0.810 145 A HN 1.039 nan 8.150 nan 0.000 0.448 146 H N -0.085 118.981 119.070 -0.007 0.000 2.357 146 H HA -0.060 4.496 4.556 0.000 0.000 0.301 146 H C 1.903 177.225 175.328 -0.011 0.000 1.082 146 H CA 1.851 57.895 56.048 -0.007 0.000 1.342 146 H CB -0.030 29.735 29.762 0.003 0.000 1.389 146 H HN 0.660 nan 8.280 nan 0.000 0.511 147 E N 0.169 120.475 120.200 0.176 0.000 2.077 147 E HA -0.129 4.222 4.350 0.001 0.000 0.193 147 E C 2.530 179.143 176.600 0.021 0.000 0.989 147 E CA 1.140 57.606 56.400 0.110 0.000 0.800 147 E CB 0.078 29.826 29.700 0.081 0.000 0.746 147 E HN 0.486 nan 8.360 nan 0.000 0.452 148 I N 0.600 121.170 120.570 0.002 0.000 2.226 148 I HA -0.242 3.928 4.170 0.001 0.000 0.245 148 I C 2.361 178.431 176.117 -0.077 0.000 1.100 148 I CA 0.730 62.013 61.300 -0.028 0.000 1.374 148 I CB -0.189 37.800 38.000 -0.019 0.000 1.057 148 I HN -0.006 nan 8.210 nan 0.000 0.413 149 V N 0.680 120.525 119.914 -0.115 0.000 2.343 149 V HA -0.291 3.830 4.120 0.001 0.000 0.247 149 V C 2.486 178.422 176.094 -0.263 0.000 1.051 149 V CA 2.043 64.232 62.300 -0.184 0.000 1.036 149 V CB -0.573 31.121 31.823 -0.215 0.000 0.654 149 V HN 0.468 nan 8.190 nan 0.000 0.451 150 E N 0.115 120.169 120.200 -0.244 0.000 2.077 150 E HA -0.256 4.094 4.350 0.001 0.000 0.193 150 E C 2.263 178.746 176.600 -0.195 0.000 0.989 150 E CA 1.411 57.668 56.400 -0.238 0.000 0.800 150 E CB -0.015 29.654 29.700 -0.052 0.000 0.746 150 E HN 0.561 nan 8.360 nan 0.000 0.452 151 K N -0.193 120.151 120.400 -0.094 0.000 2.155 151 K HA -0.021 4.299 4.320 0.001 0.000 0.203 151 K C 2.283 178.838 176.600 -0.075 0.000 1.052 151 K CA 1.190 57.449 56.287 -0.046 0.000 0.948 151 K CB 0.082 32.575 32.500 -0.012 0.000 0.728 151 K HN -0.029 nan 8.250 nan 0.000 0.448 152 S N 1.302 116.935 115.700 -0.111 0.000 2.387 152 S HA 0.001 4.471 4.470 0.001 0.000 0.226 152 S C 1.857 176.376 174.600 -0.136 0.000 1.026 152 S CA 0.741 58.885 58.200 -0.092 0.000 0.972 152 S CB -0.085 63.066 63.200 -0.083 0.000 0.814 152 S HN 0.178 nan 8.310 nan 0.000 0.477 153 L N 1.029 122.067 121.223 -0.308 0.000 2.083 153 L HA -0.087 4.253 4.340 0.001 0.000 0.209 153 L C 2.666 179.374 176.870 -0.269 0.000 1.083 153 L CA 1.180 55.739 54.840 -0.470 0.000 0.752 153 L CB -0.326 41.030 42.059 -1.170 0.000 0.899 153 L HN 0.216 nan 8.230 nan 0.000 0.433 154 R N 0.877 121.275 120.500 -0.171 0.000 2.075 154 R HA -0.123 4.218 4.340 0.001 0.000 0.232 154 R C 2.051 178.421 176.300 0.117 0.000 1.126 154 R CA 1.570 57.794 56.100 0.207 0.000 0.963 154 R CB -0.507 29.918 30.300 0.208 0.000 0.858 154 R HN 0.241 nan 8.270 nan 0.000 0.435 155 I N 0.432 121.027 120.570 0.043 0.000 2.286 155 I HA -0.197 3.974 4.170 0.001 0.000 0.248 155 I C 2.253 178.399 176.117 0.048 0.000 1.115 155 I CA 1.327 62.648 61.300 0.035 0.000 1.392 155 I CB -0.308 37.704 38.000 0.021 0.000 1.065 155 I HN 0.356 nan 8.210 nan 0.000 0.418 156 A N 0.520 123.388 122.820 0.080 0.000 1.929 156 A HA -0.055 4.266 4.320 0.001 0.000 0.216 156 A C 2.391 180.056 177.584 0.134 0.000 1.176 156 A CA 1.557 53.686 52.037 0.154 0.000 0.628 156 A CB -1.246 17.853 19.000 0.166 0.000 0.816 156 A HN 0.445 nan 8.150 nan 0.000 0.444 157 G N -0.681 108.206 108.800 0.144 0.000 2.471 157 G HA2 -0.134 3.826 3.960 0.001 0.000 0.219 157 G HA3 -0.134 3.826 3.960 0.001 0.000 0.219 157 G C 0.908 175.853 174.900 0.076 0.000 1.125 157 G CA 1.083 46.275 45.100 0.154 0.000 0.775 157 G HN 0.429 nan 8.290 nan 0.000 0.548 158 D N -0.287 120.142 120.400 0.048 0.000 2.348 158 D HA 0.142 4.782 4.640 0.001 0.000 0.211 158 D C 2.192 178.459 176.300 -0.055 0.000 0.998 158 D CA 0.157 54.157 54.000 -0.000 0.000 0.873 158 D CB 0.430 41.232 40.800 0.004 0.000 0.925 158 D HN 0.397 nan 8.370 nan 0.000 0.524 159 I N -0.741 119.775 120.570 -0.090 0.000 3.194 159 I HA 0.044 4.215 4.170 0.001 0.000 0.271 159 I C 0.860 176.876 176.117 -0.168 0.000 1.150 159 I CA 0.029 61.202 61.300 -0.212 0.000 1.440 159 I CB 0.724 38.439 38.000 -0.475 0.000 1.276 159 I HN -0.074 nan 8.210 nan 0.000 0.457 160 C N 2.695 121.975 119.300 -0.034 0.000 2.499 160 C HA 0.211 4.671 4.460 0.001 0.000 0.386 160 C C 2.149 177.127 174.990 -0.020 0.000 1.293 160 C CA -0.628 58.441 59.018 0.085 0.000 1.884 160 C CB 0.267 28.180 27.740 0.289 0.000 2.509 160 C HN 0.391 nan 8.230 nan 0.000 0.566 161 V N 3.435 123.246 119.914 -0.171 0.000 2.970 161 V HA 0.063 4.184 4.120 0.001 0.000 0.260 161 V C 1.227 177.081 176.094 -0.399 0.000 1.100 161 V CA 1.388 63.483 62.300 -0.340 0.000 1.122 161 V CB -1.105 30.408 31.823 -0.518 0.000 0.721 161 V HN 0.855 nan 8.190 nan 0.000 0.483 162 F N 0.851 120.831 119.950 0.050 0.000 2.693 162 F HA 0.359 4.886 4.527 0.000 0.000 0.303 162 F C 0.935 176.762 175.800 0.044 0.000 1.097 162 F CA 0.048 58.072 58.000 0.041 0.000 1.330 162 F CB 0.276 39.299 39.000 0.037 0.000 1.067 162 F HN 0.056 nan 8.300 nan 0.000 0.565 163 T N 1.035 115.689 114.554 0.167 0.000 2.841 163 T HA 0.317 4.667 4.350 0.001 0.000 0.283 163 T C -0.308 174.459 174.700 0.110 0.000 1.000 163 T CA -0.835 61.354 62.100 0.148 0.000 0.977 163 T CB 1.561 70.527 68.868 0.164 0.000 0.979 163 T HN 0.098 nan 8.240 nan 0.000 0.446 164 N N 0.181 118.944 118.700 0.105 0.000 2.879 164 N HA 0.390 5.130 4.740 0.001 0.000 0.329 164 N C 0.464 176.007 175.510 0.055 0.000 1.337 164 N CA -0.804 52.276 53.050 0.051 0.000 0.844 164 N CB 0.047 38.534 38.487 -0.000 0.000 1.236 164 N HN 0.485 nan 8.380 nan 0.000 0.601 165 T N -4.029 110.441 114.554 -0.140 0.000 3.243 165 T HA 0.328 4.678 4.350 0.001 0.000 0.264 165 T C -0.582 173.494 174.700 -1.040 0.000 1.000 165 T CA -0.640 61.131 62.100 -0.548 0.000 0.901 165 T CB -1.014 67.675 68.868 -0.299 0.000 1.083 165 T HN 0.366 nan 8.240 nan 0.000 0.559 166 N N 2.221 120.569 118.700 -0.586 0.000 2.589 166 N HA 0.387 5.127 4.740 0.001 0.000 0.232 166 N C -1.068 174.289 175.510 -0.255 0.000 1.015 166 N CA -0.449 52.354 53.050 -0.412 0.000 0.931 166 N CB 0.363 38.751 38.487 -0.166 0.000 1.150 166 N HN 0.457 nan 8.380 nan 0.000 0.512 167 F N 0.102 120.057 119.950 0.008 0.000 2.399 167 F HA 0.427 4.954 4.527 0.001 0.000 0.328 167 F C 1.283 177.087 175.800 0.008 0.000 1.084 167 F CA -1.018 56.982 58.000 0.001 0.000 1.053 167 F CB 1.304 40.299 39.000 -0.009 0.000 1.209 167 F HN 0.079 nan 8.300 nan 0.000 0.502 168 T N 0.727 115.408 114.554 0.211 0.000 2.809 168 T HA 0.742 5.092 4.350 0.001 0.000 0.284 168 T C -0.836 173.920 174.700 0.093 0.000 0.992 168 T CA -0.615 61.561 62.100 0.127 0.000 0.957 168 T CB 0.884 69.811 68.868 0.099 0.000 0.942 168 T HN 0.477 nan 8.240 nan 0.000 0.439 169 I N 2.558 123.175 120.570 0.078 0.000 2.466 169 I HA 0.457 4.627 4.170 0.001 0.000 0.289 169 I C -0.516 175.634 176.117 0.055 0.000 1.026 169 I CA -0.898 60.409 61.300 0.011 0.000 1.078 169 I CB 2.097 40.036 38.000 -0.102 0.000 1.249 169 I HN 0.547 nan 8.210 nan 0.000 0.429 170 E N 5.187 125.410 120.200 0.037 0.000 2.212 170 E HA 0.475 4.826 4.350 0.001 0.000 0.268 170 E C -1.182 175.456 176.600 0.063 0.000 0.902 170 E CA -0.577 55.860 56.400 0.062 0.000 0.779 170 E CB 3.131 32.860 29.700 0.048 0.000 1.172 170 E HN 0.572 nan 8.360 nan 0.000 0.409 171 E N 2.512 122.764 120.200 0.087 0.000 2.293 171 E HA 0.394 4.744 4.350 0.001 0.000 0.270 171 E C -1.159 175.475 176.600 0.057 0.000 0.879 171 E CA -0.591 55.861 56.400 0.086 0.000 0.756 171 E CB 1.352 31.140 29.700 0.147 0.000 1.208 171 E HN 0.307 nan 8.360 nan 0.000 0.428 172 L N 6.418 127.668 121.223 0.044 0.000 2.287 172 L HA 0.419 4.759 4.340 0.001 0.000 0.280 172 L C -1.974 174.913 176.870 0.029 0.000 1.055 172 L CA -1.743 53.116 54.840 0.032 0.000 0.863 172 L CB 0.916 42.992 42.059 0.028 0.000 1.245 172 L HN 0.471 nan 8.230 nan 0.000 0.432 173 P HA 0.000 nan 4.420 nan 0.000 0.216 173 P CA 0.000 63.111 63.100 0.019 0.000 0.800 173 P CB 0.000 31.708 31.700 0.014 0.000 0.726