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_L 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 0.000 174.716 174.700 0.026 0.000 1.109 1 T CA 0.000 62.132 62.100 0.054 0.000 1.349 1 T CB 0.000 68.885 68.868 0.029 0.000 0.612 2 T N 1.721 116.273 114.554 -0.003 0.000 3.109 2 T HA 0.651 5.001 4.350 0.000 0.000 0.311 2 T C -1.065 173.574 174.700 -0.101 0.000 1.011 2 T CA -0.450 61.624 62.100 -0.043 0.000 1.026 2 T CB 0.552 69.407 68.868 -0.021 0.000 1.047 2 T HN 0.497 nan 8.240 nan 0.000 0.448 3 I N 3.057 123.560 120.570 -0.110 0.000 2.499 3 I HA 0.699 4.869 4.170 0.000 0.000 0.288 3 I C -0.861 175.179 176.117 -0.127 0.000 1.048 3 I CA -1.112 60.104 61.300 -0.139 0.000 1.062 3 I CB 2.118 40.035 38.000 -0.138 0.000 1.238 3 I HN 0.305 nan 8.210 nan 0.000 0.426 4 V N 5.106 124.933 119.914 -0.145 0.000 2.925 4 V HA 0.693 4.813 4.120 0.000 0.000 0.311 4 V C -1.127 174.897 176.094 -0.117 0.000 1.104 4 V CA -0.140 62.088 62.300 -0.121 0.000 0.954 4 V CB 2.474 34.225 31.823 -0.120 0.000 1.022 4 V HN 0.730 nan 8.190 nan 0.000 0.427 5 S N 4.357 120.004 115.700 -0.088 0.000 2.672 5 S HA 0.804 5.274 4.470 0.000 0.000 0.291 5 S C -1.393 173.176 174.600 -0.053 0.000 1.145 5 S CA -0.409 57.747 58.200 -0.073 0.000 1.013 5 S CB 1.477 64.641 63.200 -0.060 0.000 1.017 5 S HN 0.789 nan 8.310 nan 0.000 0.487 6 V N 5.117 125.003 119.914 -0.047 0.000 2.815 6 V HA 0.758 4.878 4.120 0.000 0.000 0.314 6 V C -0.089 175.997 176.094 -0.013 0.000 1.064 6 V CA -0.906 61.377 62.300 -0.029 0.000 0.952 6 V CB 2.049 33.856 31.823 -0.028 0.000 1.020 6 V HN 0.881 nan 8.190 nan 0.000 0.439 7 R N 3.802 124.299 120.500 -0.005 0.000 2.564 7 R HA 0.788 5.128 4.340 0.000 0.000 0.284 7 R C -1.353 174.952 176.300 0.008 0.000 1.031 7 R CA -0.740 55.363 56.100 0.005 0.000 0.904 7 R CB 2.092 32.396 30.300 0.006 0.000 1.199 7 R HN 0.953 nan 8.270 nan 0.000 0.443 8 R N 2.733 123.242 120.500 0.013 0.000 2.808 8 R HA 0.201 4.541 4.340 0.000 0.000 0.254 8 R C -1.524 174.786 176.300 0.016 0.000 1.145 8 R CA -0.535 55.572 56.100 0.013 0.000 1.066 8 R CB 0.522 30.829 30.300 0.012 0.000 1.268 8 R HN 0.825 nan 8.270 nan 0.000 0.447 9 N N 1.873 120.581 118.700 0.014 0.000 2.858 9 N HA -0.110 4.630 4.740 0.000 0.000 0.247 9 N C 0.681 176.200 175.510 0.016 0.000 1.092 9 N CA 1.668 54.727 53.050 0.014 0.000 0.675 9 N CB -1.045 37.451 38.487 0.015 0.000 0.959 9 N HN 1.262 nan 8.380 nan 0.000 0.558 10 G N -1.339 107.471 108.800 0.017 0.000 2.212 10 G HA2 -0.361 3.599 3.960 0.000 0.000 0.267 10 G HA3 -0.361 3.599 3.960 0.000 0.000 0.267 10 G C -0.261 174.653 174.900 0.022 0.000 1.002 10 G CA 0.760 45.871 45.100 0.019 0.000 0.729 10 G HN 0.461 nan 8.290 nan 0.000 0.517 11 Q N -0.634 119.181 119.800 0.024 0.000 2.337 11 Q HA 0.668 5.008 4.340 0.000 0.000 0.266 11 Q C -0.396 175.622 176.000 0.029 0.000 1.023 11 Q CA -0.597 55.225 55.803 0.031 0.000 0.829 11 Q CB 2.697 31.456 28.738 0.037 0.000 1.306 11 Q HN 0.312 nan 8.270 nan 0.000 0.449 12 V N 1.900 121.833 119.914 0.032 0.000 2.638 12 V HA 0.636 4.756 4.120 0.000 0.000 0.306 12 V C -0.394 175.714 176.094 0.023 0.000 1.052 12 V CA -0.771 61.543 62.300 0.023 0.000 0.885 12 V CB 2.166 34.004 31.823 0.025 0.000 0.999 12 V HN 0.501 nan 8.190 nan 0.000 0.424 13 V N 4.450 124.366 119.914 0.004 0.000 2.789 13 V HA 0.641 4.761 4.120 0.000 0.000 0.311 13 V C -0.715 175.349 176.094 -0.050 0.000 1.073 13 V CA -0.690 61.601 62.300 -0.015 0.000 0.921 13 V CB 2.424 34.228 31.823 -0.031 0.000 1.009 13 V HN 0.597 nan 8.190 nan 0.000 0.426 14 V N 2.611 122.489 119.914 -0.060 0.000 2.483 14 V HA 0.901 5.021 4.120 0.000 0.000 0.297 14 V C 0.375 176.397 176.094 -0.121 0.000 1.027 14 V CA -0.099 62.150 62.300 -0.085 0.000 0.855 14 V CB 1.687 33.474 31.823 -0.059 0.000 0.995 14 V HN 1.063 nan 8.190 nan 0.000 0.424 15 G N 2.267 110.968 108.800 -0.164 0.000 2.612 15 G HA2 0.838 4.798 3.960 0.000 0.000 0.298 15 G HA3 0.838 4.798 3.960 0.000 0.000 0.298 15 G C -0.572 174.186 174.900 -0.236 0.000 1.336 15 G CA -0.283 44.694 45.100 -0.204 0.000 0.953 15 G HN 1.084 nan 8.290 nan 0.000 0.482 16 G N -0.054 108.609 108.800 -0.227 0.000 2.684 16 G HA2 0.609 4.569 3.960 0.000 0.000 0.290 16 G HA3 0.609 4.569 3.960 0.000 0.000 0.290 16 G C -0.516 174.309 174.900 -0.125 0.000 1.425 16 G CA -0.296 44.677 45.100 -0.212 0.000 0.822 16 G HN 0.729 nan 8.290 nan 0.000 0.482 17 D N -1.123 119.254 120.400 -0.039 0.000 2.277 17 D HA 0.434 5.074 4.640 0.000 0.000 0.279 17 D C 0.881 177.256 176.300 0.124 0.000 1.197 17 D CA 0.412 54.519 54.000 0.179 0.000 1.037 17 D CB 0.782 41.700 40.800 0.196 0.000 1.128 17 D HN 1.040 nan 8.370 nan 0.000 0.531 18 G N -1.221 107.657 108.800 0.131 0.000 4.818 18 G HA2 -0.010 3.950 3.960 0.000 0.000 0.253 18 G HA3 -0.010 3.950 3.960 0.000 0.000 0.253 18 G C -0.221 174.730 174.900 0.085 0.000 0.986 18 G CA -0.345 44.807 45.100 0.087 0.000 0.785 18 G HN 0.455 nan 8.290 nan 0.000 0.325 19 Q N 1.537 121.396 119.800 0.099 0.000 2.349 19 Q HA 0.449 4.789 4.340 0.000 0.000 0.254 19 Q C -0.776 175.285 176.000 0.103 0.000 0.980 19 Q CA -0.229 55.634 55.803 0.100 0.000 0.924 19 Q CB 1.405 30.215 28.738 0.120 0.000 1.209 19 Q HN 0.013 nan 8.270 nan 0.000 0.445 20 V N 4.313 124.279 119.914 0.087 0.000 2.304 20 V HA 0.170 4.290 4.120 0.000 0.000 0.262 20 V C -0.157 175.985 176.094 0.079 0.000 1.061 20 V CA -0.377 61.969 62.300 0.077 0.000 0.872 20 V CB 0.725 32.586 31.823 0.062 0.000 1.077 20 V HN 0.715 nan 8.190 nan 0.000 0.480 21 S N 5.254 121.013 115.700 0.098 0.000 2.584 21 S HA 0.634 5.104 4.470 0.000 0.000 0.273 21 S C -0.362 174.271 174.600 0.056 0.000 1.311 21 S CA -0.438 57.843 58.200 0.136 0.000 1.034 21 S CB 1.592 64.963 63.200 0.286 0.000 0.939 21 S HN 0.502 nan 8.310 nan 0.000 0.513 22 L N 2.530 123.797 121.223 0.072 0.000 2.485 22 L HA 0.605 4.946 4.340 0.000 0.000 0.260 22 L C 0.554 177.457 176.870 0.055 0.000 0.998 22 L CA 0.952 55.812 54.840 0.033 0.000 0.883 22 L CB -0.083 41.992 42.059 0.027 0.000 1.196 22 L HN 0.964 nan 8.230 nan 0.000 0.443 23 G N 4.097 112.920 108.800 0.039 0.000 2.559 23 G HA2 -0.366 3.594 3.960 0.000 0.000 0.282 23 G HA3 -0.366 3.594 3.960 0.000 0.000 0.282 23 G C 0.622 175.638 174.900 0.194 0.000 1.177 23 G CA 0.578 45.723 45.100 0.075 0.000 0.960 23 G HN 0.626 nan 8.290 nan 0.000 0.540 24 N N 1.092 119.894 118.700 0.170 0.000 2.200 24 N HA 0.364 5.104 4.740 0.000 0.000 0.224 24 N C 0.371 175.954 175.510 0.122 0.000 1.179 24 N CA 0.588 53.756 53.050 0.196 0.000 0.877 24 N CB 1.080 39.639 38.487 0.120 0.000 1.072 24 N HN 0.857 nan 8.380 nan 0.000 0.519 25 T N -2.381 112.239 114.554 0.109 0.000 2.937 25 T HA 0.567 4.917 4.350 0.000 0.000 0.283 25 T C -0.182 174.571 174.700 0.089 0.000 1.012 25 T CA -0.617 61.528 62.100 0.074 0.000 0.997 25 T CB 2.025 70.923 68.868 0.051 0.000 1.136 25 T HN -0.300 nan 8.240 nan 0.000 0.551 26 V N 2.506 122.459 119.914 0.065 0.000 2.349 26 V HA 0.304 4.424 4.120 0.000 0.000 0.284 26 V C 1.146 177.268 176.094 0.047 0.000 1.014 26 V CA -0.699 61.642 62.300 0.068 0.000 0.826 26 V CB 1.127 32.988 31.823 0.063 0.000 1.009 26 V HN 1.070 nan 8.190 nan 0.000 0.431 27 M N 3.598 123.225 119.600 0.044 0.000 2.319 27 M HA 0.117 4.597 4.480 0.000 0.000 0.265 27 M C 0.704 177.021 176.300 0.029 0.000 1.068 27 M CA 1.757 57.075 55.300 0.030 0.000 1.118 27 M CB 0.149 32.762 32.600 0.021 0.000 1.395 27 M HN 0.579 nan 8.290 nan 0.000 0.435 28 K N -1.848 118.575 120.400 0.038 0.000 2.587 28 K HA 0.362 4.682 4.320 0.000 0.000 0.276 28 K C -0.306 176.322 176.600 0.046 0.000 0.956 28 K CA -0.068 56.242 56.287 0.037 0.000 0.857 28 K CB 1.233 33.755 32.500 0.036 0.000 1.431 28 K HN -0.038 nan 8.250 nan 0.000 0.420 29 G N 0.995 109.819 108.800 0.039 0.000 3.104 29 G HA2 0.026 3.986 3.960 0.000 0.000 0.237 29 G HA3 0.026 3.986 3.960 0.000 0.000 0.237 29 G C 0.010 174.934 174.900 0.039 0.000 1.035 29 G CA -0.003 45.121 45.100 0.041 0.000 0.844 29 G HN 0.672 nan 8.290 nan 0.000 0.531 30 N N 0.424 119.147 118.700 0.039 0.000 2.458 30 N HA 0.535 5.275 4.740 0.000 0.000 0.274 30 N C 0.363 175.903 175.510 0.051 0.000 1.242 30 N CA -0.113 52.960 53.050 0.038 0.000 0.904 30 N CB 0.840 39.343 38.487 0.028 0.000 1.206 30 N HN 0.169 nan 8.380 nan 0.000 0.510 31 A N 1.049 123.907 122.820 0.063 0.000 2.332 31 A HA 0.476 4.796 4.320 0.000 0.000 0.258 31 A C 0.219 177.838 177.584 0.057 0.000 1.087 31 A CA -0.711 51.374 52.037 0.080 0.000 0.802 31 A CB 0.448 19.512 19.000 0.107 0.000 1.042 31 A HN 0.457 nan 8.150 nan 0.000 0.489 32 R N 1.588 122.122 120.500 0.058 0.000 2.278 32 R HA 0.232 4.572 4.340 0.000 0.000 0.322 32 R C -0.518 175.701 176.300 -0.135 0.000 1.058 32 R CA -0.281 55.811 56.100 -0.013 0.000 0.991 32 R CB 0.770 31.075 30.300 0.008 0.000 1.140 32 R HN 0.685 nan 8.270 nan 0.000 0.518 33 K N 0.759 121.003 120.400 -0.261 0.000 2.487 33 K HA 0.106 4.426 4.320 0.000 0.000 0.192 33 K C 0.039 176.048 176.600 -0.986 0.000 1.027 33 K CA 0.326 56.197 56.287 -0.693 0.000 1.054 33 K CB 0.603 32.849 32.500 -0.422 0.000 0.824 33 K HN 0.173 nan 8.250 nan 0.000 0.510 34 V N 1.411 121.000 119.914 -0.540 0.000 2.623 34 V HA 0.372 4.492 4.120 0.000 0.000 0.304 34 V C -0.451 175.524 176.094 -0.199 0.000 1.054 34 V CA -0.986 61.084 62.300 -0.383 0.000 0.882 34 V CB 1.833 33.523 31.823 -0.222 0.000 1.002 34 V HN 0.149 nan 8.190 nan 0.000 0.424 35 R N 2.937 123.382 120.500 -0.091 0.000 2.922 35 R HA 0.743 5.083 4.340 0.000 0.000 0.256 35 R C -0.988 175.412 176.300 0.167 0.000 1.138 35 R CA -1.193 54.940 56.100 0.055 0.000 0.995 35 R CB 2.373 32.724 30.300 0.084 0.000 1.226 35 R HN 0.565 nan 8.270 nan 0.000 0.481 36 R N 0.643 121.246 120.500 0.172 0.000 2.532 36 R HA 0.551 4.891 4.340 0.000 0.000 0.295 36 R C -0.532 175.884 176.300 0.193 0.000 0.968 36 R CA -0.592 55.605 56.100 0.161 0.000 0.916 36 R CB 1.040 31.402 30.300 0.103 0.000 1.124 36 R HN 0.295 nan 8.270 nan 0.000 0.463 37 L N 1.194 122.521 121.223 0.174 0.000 2.257 37 L HA 0.398 4.738 4.340 0.000 0.000 0.257 37 L C -0.131 176.840 176.870 0.168 0.000 1.033 37 L CA -1.200 53.723 54.840 0.138 0.000 0.835 37 L CB 1.060 43.173 42.059 0.090 0.000 1.398 37 L HN 0.679 nan 8.230 nan 0.000 0.429 38 Y N 3.379 123.658 120.300 -0.035 0.000 2.976 38 Y HA -0.342 4.208 4.550 0.000 0.000 0.184 38 Y C 0.114 176.004 175.900 -0.017 0.000 1.493 38 Y CA 0.082 58.154 58.100 -0.046 0.000 0.851 38 Y CB -0.869 37.549 38.460 -0.070 0.000 1.355 38 Y HN 0.817 nan 8.280 nan 0.000 0.382 39 N N 1.826 120.475 118.700 -0.084 0.000 2.642 39 N HA -0.181 4.559 4.740 0.000 0.000 0.269 39 N C 0.747 176.195 175.510 -0.104 0.000 1.073 39 N CA 1.687 54.650 53.050 -0.146 0.000 0.748 39 N CB -1.230 37.079 38.487 -0.296 0.000 0.894 39 N HN 1.365 nan 8.380 nan 0.000 0.548 40 G N -0.954 107.836 108.800 -0.016 0.000 2.450 40 G HA2 -0.248 3.712 3.960 0.000 0.000 0.302 40 G HA3 -0.248 3.712 3.960 0.000 0.000 0.302 40 G C 0.871 175.776 174.900 0.008 0.000 0.957 40 G CA 1.673 46.780 45.100 0.012 0.000 1.005 40 G HN 1.072 nan 8.290 nan 0.000 0.514 41 K N -1.836 118.576 120.400 0.020 0.000 2.438 41 K HA 0.674 4.994 4.320 0.000 0.000 0.206 41 K C 0.561 177.225 176.600 0.106 0.000 1.081 41 K CA 1.141 57.452 56.287 0.039 0.000 1.053 41 K CB 0.422 32.914 32.500 -0.013 0.000 0.908 41 K HN 1.811 nan 8.250 nan 0.000 0.556 42 V N -1.666 118.329 119.914 0.136 0.000 2.841 42 V HA 0.698 4.818 4.120 0.000 0.000 0.310 42 V C -0.580 175.609 176.094 0.158 0.000 1.090 42 V CA -1.279 61.121 62.300 0.166 0.000 0.930 42 V CB 1.655 33.615 31.823 0.229 0.000 1.014 42 V HN 0.139 nan 8.190 nan 0.000 0.425 43 L N 3.391 124.695 121.223 0.136 0.000 2.325 43 L HA 0.940 5.280 4.340 0.000 0.000 0.279 43 L C 0.269 177.218 176.870 0.132 0.000 1.054 43 L CA -0.572 54.335 54.840 0.112 0.000 0.804 43 L CB 1.811 43.906 42.059 0.061 0.000 1.200 43 L HN 1.025 nan 8.230 nan 0.000 0.436 44 A N 1.878 124.790 122.820 0.153 0.000 2.429 44 A HA 0.727 5.047 4.320 0.000 0.000 0.289 44 A C -0.418 177.214 177.584 0.080 0.000 1.043 44 A CA -0.328 51.824 52.037 0.192 0.000 0.722 44 A CB 1.557 20.828 19.000 0.452 0.000 1.243 44 A HN 0.759 nan 8.150 nan 0.000 0.415 45 G N 1.241 110.026 108.800 -0.026 0.000 2.461 45 G HA2 0.728 4.688 3.960 0.000 0.000 0.323 45 G HA3 0.728 4.688 3.960 0.000 0.000 0.323 45 G C -0.692 174.135 174.900 -0.123 0.000 1.229 45 G CA -0.623 44.345 45.100 -0.221 0.000 0.941 45 G HN 1.143 nan 8.290 nan 0.000 0.477 46 F N 0.476 120.365 119.950 -0.101 0.000 2.532 46 F HA 0.879 5.406 4.527 0.000 0.000 0.321 46 F C -0.106 175.660 175.800 -0.057 0.000 1.089 46 F CA -1.621 56.334 58.000 -0.075 0.000 0.926 46 F CB 2.418 41.355 39.000 -0.104 0.000 1.168 46 F HN 0.670 nan 8.300 nan 0.000 0.459 47 A N 2.043 124.995 122.820 0.220 0.000 2.427 47 A HA 0.950 5.270 4.320 0.000 0.000 0.298 47 A C -0.212 177.434 177.584 0.103 0.000 1.036 47 A CA -0.081 52.037 52.037 0.136 0.000 0.701 47 A CB 1.124 20.139 19.000 0.025 0.000 1.250 47 A HN 2.020 nan 8.150 nan 0.000 0.412 48 G N 0.315 109.171 108.800 0.092 0.000 2.439 48 G HA2 0.524 4.484 3.960 0.000 0.000 0.186 48 G HA3 0.524 4.484 3.960 0.000 0.000 0.186 48 G C 0.169 175.092 174.900 0.039 0.000 1.260 48 G CA 0.231 45.355 45.100 0.039 0.000 1.020 48 G HN 1.713 nan 8.290 nan 0.000 0.470 49 G N 0.434 109.247 108.800 0.022 0.000 2.358 49 G HA2 0.513 4.473 3.960 0.000 0.000 0.273 49 G HA3 0.513 4.473 3.960 0.000 0.000 0.273 49 G C 1.461 176.375 174.900 0.024 0.000 1.215 49 G CA 1.482 46.587 45.100 0.009 0.000 0.910 49 G HN 1.760 nan 8.290 nan 0.000 0.467 50 T N 1.289 115.852 114.554 0.015 0.000 2.693 50 T HA -0.386 3.964 4.350 0.000 0.000 0.263 50 T C 2.362 177.007 174.700 -0.091 0.000 1.046 50 T CA 2.287 64.381 62.100 -0.010 0.000 1.160 50 T CB -0.475 68.354 68.868 -0.064 0.000 0.853 50 T HN 0.767 nan 8.240 nan 0.000 0.462 51 A N 2.261 125.029 122.820 -0.087 0.000 1.838 51 A HA 0.044 4.364 4.320 0.000 0.000 0.215 51 A C 2.096 179.693 177.584 0.021 0.000 1.273 51 A CA 1.476 53.464 52.037 -0.083 0.000 0.602 51 A CB -1.168 17.796 19.000 -0.060 0.000 0.934 51 A HN 0.450 nan 8.150 nan 0.000 0.461 52 D N 0.143 120.561 120.400 0.030 0.000 2.263 52 D HA -0.226 4.414 4.640 0.000 0.000 0.193 52 D C 2.033 178.375 176.300 0.069 0.000 1.013 52 D CA 1.937 55.973 54.000 0.059 0.000 0.892 52 D CB -0.314 40.514 40.800 0.046 0.000 0.909 52 D HN 0.463 nan 8.370 nan 0.000 0.449 53 A N 0.080 122.927 122.820 0.045 0.000 1.842 53 A HA -0.215 4.105 4.320 0.000 0.000 0.217 53 A C 2.049 179.550 177.584 -0.137 0.000 1.206 53 A CA 1.512 53.524 52.037 -0.042 0.000 0.630 53 A CB -1.207 17.748 19.000 -0.074 0.000 0.839 53 A HN 0.179 nan 8.150 nan 0.000 0.447 54 F N 0.580 120.270 119.950 -0.434 0.000 2.065 54 F HA -0.216 4.311 4.527 0.000 0.000 0.298 54 F C 3.071 178.867 175.800 -0.008 0.000 1.112 54 F CA 1.923 59.753 58.000 -0.283 0.000 1.212 54 F CB -1.310 37.565 39.000 -0.210 0.000 0.975 54 F HN 0.389 nan 8.300 nan 0.000 0.476 55 T N -0.065 114.608 114.554 0.198 0.000 2.699 55 T HA -0.243 4.107 4.350 0.000 0.000 0.268 55 T C 2.172 176.970 174.700 0.163 0.000 1.036 55 T CA 1.670 63.863 62.100 0.155 0.000 1.147 55 T CB -0.645 68.293 68.868 0.116 0.000 0.862 55 T HN 0.320 nan 8.240 nan 0.000 0.446 56 L N -0.757 120.571 121.223 0.174 0.000 1.948 56 L HA 0.061 4.401 4.340 0.000 0.000 0.212 56 L C 2.396 179.404 176.870 0.229 0.000 1.074 56 L CA 2.338 57.309 54.840 0.218 0.000 0.753 56 L CB -0.782 41.388 42.059 0.184 0.000 0.888 56 L HN 0.407 nan 8.230 nan 0.000 0.432 57 F N 1.141 121.107 119.950 0.027 0.000 2.082 57 F HA -0.370 4.157 4.527 0.000 0.000 0.298 57 F C 2.322 178.176 175.800 0.091 0.000 1.091 57 F CA 2.395 60.420 58.000 0.042 0.000 1.230 57 F CB -0.196 38.710 39.000 -0.158 0.000 0.983 57 F HN 0.235 nan 8.300 nan 0.000 0.485 58 E N -0.269 119.990 120.200 0.099 0.000 2.204 58 E HA -0.175 4.175 4.350 0.000 0.000 0.194 58 E C 1.991 178.574 176.600 -0.028 0.000 0.989 58 E CA 0.948 57.343 56.400 -0.009 0.000 0.824 58 E CB -0.141 29.628 29.700 0.115 0.000 0.756 58 E HN 0.361 nan 8.360 nan 0.000 0.477 59 L N -0.474 120.775 121.223 0.043 0.000 2.131 59 L HA -0.063 4.277 4.340 0.000 0.000 0.206 59 L C 1.906 178.793 176.870 0.029 0.000 1.087 59 L CA 1.115 55.972 54.840 0.029 0.000 0.767 59 L CB -0.443 41.651 42.059 0.058 0.000 0.917 59 L HN 0.148 nan 8.230 nan 0.000 0.441 60 F N 0.647 120.551 119.950 -0.077 0.000 2.216 60 F HA -0.216 4.311 4.527 0.000 0.000 0.300 60 F C 2.437 178.145 175.800 -0.154 0.000 1.085 60 F CA 1.751 59.698 58.000 -0.089 0.000 1.326 60 F CB -0.095 38.864 39.000 -0.068 0.000 1.027 60 F HN 0.275 nan 8.300 nan 0.000 0.497 61 E N 0.073 120.108 120.200 -0.274 0.000 2.028 61 E HA -0.203 4.147 4.350 0.000 0.000 0.191 61 E C 2.480 178.902 176.600 -0.297 0.000 0.988 61 E CA 0.870 57.057 56.400 -0.356 0.000 0.799 61 E CB -0.217 29.303 29.700 -0.299 0.000 0.755 61 E HN 0.274 nan 8.360 nan 0.000 0.447 62 R N 0.491 120.876 120.500 -0.192 0.000 2.136 62 R HA -0.231 4.109 4.340 0.000 0.000 0.242 62 R C 2.394 178.593 176.300 -0.169 0.000 1.131 62 R CA 2.032 58.047 56.100 -0.141 0.000 0.937 62 R CB -0.429 29.815 30.300 -0.093 0.000 0.863 62 R HN 0.022 nan 8.270 nan 0.000 0.435 63 K N 0.691 120.975 120.400 -0.194 0.000 2.044 63 K HA -0.108 4.212 4.320 0.000 0.000 0.210 63 K C 2.102 178.549 176.600 -0.256 0.000 1.049 63 K CA 1.267 57.447 56.287 -0.177 0.000 0.927 63 K CB -0.554 31.805 32.500 -0.236 0.000 0.713 63 K HN 0.139 nan 8.250 nan 0.000 0.443 64 L N 0.672 121.575 121.223 -0.533 0.000 2.042 64 L HA -0.219 4.121 4.340 0.000 0.000 0.210 64 L C 2.262 178.770 176.870 -0.603 0.000 1.076 64 L CA 1.274 55.737 54.840 -0.628 0.000 0.749 64 L CB -0.364 41.264 42.059 -0.719 0.000 0.893 64 L HN 0.265 nan 8.230 nan 0.000 0.432 65 E N -0.353 119.597 120.200 -0.415 0.000 2.110 65 E HA -0.231 4.119 4.350 0.000 0.000 0.193 65 E C 2.158 178.609 176.600 -0.249 0.000 0.988 65 E CA 1.381 57.603 56.400 -0.297 0.000 0.804 65 E CB -0.158 29.452 29.700 -0.149 0.000 0.745 65 E HN 0.539 nan 8.360 nan 0.000 0.458 66 M N -0.348 119.136 119.600 -0.193 0.000 2.492 66 M HA -0.086 4.394 4.480 0.000 0.000 0.262 66 M C 0.152 176.156 176.300 -0.494 0.000 1.090 66 M CA 0.874 56.023 55.300 -0.251 0.000 1.110 66 M CB 0.113 32.610 32.600 -0.171 0.000 1.407 66 M HN 0.011 nan 8.290 nan 0.000 0.470 67 H N -0.085 118.819 119.070 -0.276 0.000 2.551 67 H HA 0.235 4.791 4.556 0.000 0.000 0.238 67 H C -0.374 174.682 175.328 -0.453 0.000 1.345 67 H CA -0.395 55.501 56.048 -0.253 0.000 1.105 67 H CB -0.224 29.449 29.762 -0.149 0.000 1.805 67 H HN 0.179 nan 8.280 nan 0.000 0.553 68 Q N 0.105 119.678 119.800 -0.378 0.000 2.405 68 Q HA -0.260 4.080 4.340 0.000 0.000 0.265 68 Q C 0.972 176.644 176.000 -0.547 0.000 1.096 68 Q CA 0.826 56.392 55.803 -0.395 0.000 0.982 68 Q CB -1.921 26.547 28.738 -0.450 0.000 1.426 68 Q HN 0.906 nan 8.270 nan 0.000 0.527 69 G N 0.797 109.077 108.800 -0.867 0.000 2.323 69 G HA2 -0.293 3.667 3.960 0.000 0.000 0.292 69 G HA3 -0.293 3.667 3.960 0.000 0.000 0.292 69 G C -0.271 174.514 174.900 -0.192 0.000 1.040 69 G CA 0.378 45.026 45.100 -0.752 0.000 0.942 69 G HN 0.594 nan 8.290 nan 0.000 0.506 70 H N 0.559 119.577 119.070 -0.087 0.000 3.008 70 H HA 0.189 4.745 4.556 0.000 0.000 0.268 70 H C 1.655 176.970 175.328 -0.023 0.000 1.323 70 H CA -0.529 55.511 56.048 -0.013 0.000 1.401 70 H CB 0.806 30.569 29.762 0.003 0.000 1.556 70 H HN 0.209 nan 8.280 nan 0.000 0.502 71 L N 3.466 124.775 121.223 0.144 0.000 2.017 71 L HA -0.288 4.052 4.340 0.000 0.000 0.234 71 L C 2.025 178.997 176.870 0.169 0.000 1.097 71 L CA 1.756 56.701 54.840 0.175 0.000 0.816 71 L CB -0.642 41.527 42.059 0.183 0.000 0.914 71 L HN 0.464 nan 8.230 nan 0.000 0.444 72 L N 0.387 121.682 121.223 0.119 0.000 1.963 72 L HA -0.315 4.025 4.340 0.000 0.000 0.220 72 L C 2.794 179.698 176.870 0.057 0.000 1.076 72 L CA 2.750 57.638 54.840 0.080 0.000 0.772 72 L CB -1.190 40.894 42.059 0.041 0.000 0.892 72 L HN 0.523 nan 8.230 nan 0.000 0.435 73 K N -0.710 119.706 120.400 0.027 0.000 2.001 73 K HA -0.198 4.122 4.320 0.000 0.000 0.214 73 K C 2.043 178.581 176.600 -0.104 0.000 1.050 73 K CA 2.201 58.467 56.287 -0.036 0.000 0.934 73 K CB -0.168 32.312 32.500 -0.032 0.000 0.718 73 K HN 0.266 nan 8.250 nan 0.000 0.443 74 S N 0.761 116.380 115.700 -0.136 0.000 2.378 74 S HA -0.299 4.171 4.470 0.000 0.000 0.229 74 S C 2.069 176.672 174.600 0.006 0.000 1.052 74 S CA 1.630 59.697 58.200 -0.222 0.000 1.084 74 S CB -0.726 62.282 63.200 -0.320 0.000 0.950 74 S HN 0.606 nan 8.310 nan 0.000 0.440 75 A N 1.158 124.117 122.820 0.231 0.000 1.859 75 A HA -0.134 4.186 4.320 0.000 0.000 0.217 75 A C 2.401 180.073 177.584 0.147 0.000 1.198 75 A CA 2.146 54.361 52.037 0.297 0.000 0.629 75 A CB -1.232 17.892 19.000 0.207 0.000 0.830 75 A HN 0.362 nan 8.150 nan 0.000 0.446 76 V N 0.180 120.138 119.914 0.073 0.000 2.255 76 V HA -0.273 3.847 4.120 0.000 0.000 0.247 76 V C 2.564 178.677 176.094 0.032 0.000 1.051 76 V CA 2.232 64.560 62.300 0.046 0.000 1.018 76 V CB -0.938 30.893 31.823 0.015 0.000 0.641 76 V HN 0.534 nan 8.190 nan 0.000 0.445 77 E N -0.180 119.997 120.200 -0.038 0.000 2.130 77 E HA -0.246 4.104 4.350 0.000 0.000 0.196 77 E C 2.088 178.680 176.600 -0.013 0.000 0.998 77 E CA 1.492 57.847 56.400 -0.074 0.000 0.806 77 E CB -0.376 29.174 29.700 -0.250 0.000 0.738 77 E HN 0.475 nan 8.360 nan 0.000 0.459 78 L N 0.751 122.002 121.223 0.045 0.000 2.005 78 L HA -0.036 4.304 4.340 0.000 0.000 0.207 78 L C 2.244 179.257 176.870 0.238 0.000 1.072 78 L CA 2.289 57.201 54.840 0.119 0.000 0.744 78 L CB -1.208 41.006 42.059 0.258 0.000 0.895 78 L HN 0.015 nan 8.230 nan 0.000 0.433 79 A N 0.006 123.001 122.820 0.291 0.000 1.892 79 A HA -0.281 4.039 4.320 0.000 0.000 0.218 79 A C 2.583 180.355 177.584 0.312 0.000 1.188 79 A CA 3.273 55.529 52.037 0.363 0.000 0.631 79 A CB -1.246 17.860 19.000 0.175 0.000 0.822 79 A HN 0.529 nan 8.150 nan 0.000 0.447 80 K N -0.247 120.245 120.400 0.155 0.000 2.059 80 K HA -0.289 4.031 4.320 0.000 0.000 0.212 80 K C 1.570 178.220 176.600 0.084 0.000 1.050 80 K CA 2.233 58.578 56.287 0.096 0.000 0.927 80 K CB -1.517 31.007 32.500 0.040 0.000 0.714 80 K HN 0.543 nan 8.250 nan 0.000 0.447 81 D N -1.505 118.899 120.400 0.006 0.000 2.362 81 D HA -0.143 4.497 4.640 0.000 0.000 0.215 81 D C 1.496 177.688 176.300 -0.179 0.000 0.978 81 D CA 0.680 54.586 54.000 -0.157 0.000 0.921 81 D CB -0.061 40.525 40.800 -0.356 0.000 0.895 81 D HN 0.750 nan 8.370 nan 0.000 0.494 82 W N 0.035 121.338 121.300 0.005 0.000 2.699 82 W HA 0.146 4.806 4.660 0.000 0.000 0.265 82 W C 1.341 177.861 176.519 0.002 0.000 1.210 82 W CA -0.255 57.092 57.345 0.004 0.000 1.414 82 W CB -0.071 29.392 29.460 0.004 0.000 1.043 82 W HN -0.098 nan 8.180 nan 0.000 0.599 83 R N 1.188 121.830 120.500 0.238 0.000 2.535 83 R HA 0.012 4.352 4.340 0.000 0.000 0.233 83 R C 0.694 177.041 176.300 0.079 0.000 1.202 83 R CA 0.500 56.679 56.100 0.132 0.000 1.205 83 R CB -0.584 29.780 30.300 0.106 0.000 1.153 83 R HN -0.057 nan 8.270 nan 0.000 0.512 84 T N -3.278 111.316 114.554 0.068 0.000 2.936 84 T HA 0.119 4.469 4.350 0.000 0.000 0.282 84 T C 0.831 175.550 174.700 0.031 0.000 1.003 84 T CA -0.881 61.239 62.100 0.034 0.000 1.005 84 T CB 1.616 70.490 68.868 0.009 0.000 1.097 84 T HN 0.098 nan 8.240 nan 0.000 0.532 85 D N -0.328 120.084 120.400 0.019 0.000 2.221 85 D HA -0.087 4.553 4.640 0.000 0.000 0.204 85 D C 1.736 178.045 176.300 0.016 0.000 0.982 85 D CA 0.753 54.764 54.000 0.017 0.000 0.857 85 D CB 0.026 40.832 40.800 0.010 0.000 0.934 85 D HN 0.490 nan 8.370 nan 0.000 0.475 86 R N 0.595 121.100 120.500 0.009 0.000 1.167 86 R HA 0.454 4.794 4.340 0.000 0.000 0.087 86 R C -0.223 176.085 176.300 0.014 0.000 0.646 86 R CA 1.016 57.117 56.100 0.001 0.000 1.985 86 R CB -0.078 30.211 30.300 -0.018 0.000 0.553 86 R HN 0.207 nan 8.270 nan 0.000 0.746 87 A N -1.106 121.714 122.820 -0.001 0.000 2.593 87 A HA 0.212 4.532 4.320 0.000 0.000 0.445 87 A C -1.774 175.783 177.584 -0.045 0.000 0.678 87 A CA -0.797 51.256 52.037 0.025 0.000 0.490 87 A CB -0.590 18.452 19.000 0.071 0.000 2.267 87 A HN 0.379 nan 8.150 nan 0.000 0.428 88 L N 1.412 122.595 121.223 -0.067 0.000 2.286 88 L HA 0.639 4.979 4.340 0.000 0.000 0.265 88 L C 1.739 178.664 176.870 0.091 0.000 1.012 88 L CA -1.156 53.575 54.840 -0.182 0.000 0.818 88 L CB 1.385 42.975 42.059 -0.782 0.000 1.337 88 L HN 0.969 nan 8.230 nan 0.000 0.438 89 R N 1.488 122.041 120.500 0.087 0.000 2.159 89 R HA -0.220 4.120 4.340 0.000 0.000 0.249 89 R C -0.040 176.395 176.300 0.225 0.000 1.136 89 R CA 2.123 58.309 56.100 0.142 0.000 0.951 89 R CB -0.780 29.589 30.300 0.114 0.000 0.876 89 R HN 0.661 nan 8.270 nan 0.000 0.440 90 K N -0.317 120.329 120.400 0.410 0.000 3.413 90 K HA -0.051 4.269 4.320 0.000 0.000 0.542 90 K C -0.830 175.858 176.600 0.147 0.000 1.155 90 K CA 0.301 56.756 56.287 0.281 0.000 1.004 90 K CB -2.250 30.332 32.500 0.137 0.000 1.842 90 K HN 0.023 nan 8.250 nan 0.000 0.405 91 L N 2.328 123.666 121.223 0.191 0.000 2.410 91 L HA 0.282 4.622 4.340 0.000 0.000 0.273 91 L C 1.266 178.143 176.870 0.012 0.000 1.144 91 L CA -0.089 54.821 54.840 0.116 0.000 0.863 91 L CB 1.238 43.414 42.059 0.196 0.000 1.140 91 L HN 0.613 nan 8.230 nan 0.000 0.463 92 E N 3.579 123.787 120.200 0.012 0.000 2.467 92 E HA 0.428 4.778 4.350 0.000 0.000 0.321 92 E C -0.258 176.335 176.600 -0.010 0.000 1.388 92 E CA -0.043 56.348 56.400 -0.015 0.000 1.508 92 E CB 0.175 29.868 29.700 -0.011 0.000 1.250 92 E HN 0.618 nan 8.360 nan 0.000 0.500 93 A N 1.107 123.916 122.820 -0.018 0.000 2.586 93 A HA 0.714 5.034 4.320 0.000 0.000 0.291 93 A C -0.817 176.757 177.584 -0.016 0.000 1.062 93 A CA -0.739 51.301 52.037 0.005 0.000 0.666 93 A CB 1.256 20.284 19.000 0.047 0.000 1.281 93 A HN 0.223 nan 8.150 nan 0.000 0.421 94 M N 0.649 120.252 119.600 0.005 0.000 2.690 94 M HA 0.678 5.158 4.480 0.000 0.000 0.302 94 M C -1.208 175.106 176.300 0.024 0.000 1.234 94 M CA -0.482 54.805 55.300 -0.021 0.000 0.853 94 M CB 2.080 34.652 32.600 -0.048 0.000 1.748 94 M HN 0.569 nan 8.290 nan 0.000 0.469 95 L N 1.474 122.686 121.223 -0.019 0.000 2.371 95 L HA 0.667 5.007 4.340 0.000 0.000 0.262 95 L C -1.303 175.520 176.870 -0.077 0.000 1.006 95 L CA -0.818 54.018 54.840 -0.008 0.000 0.818 95 L CB 2.864 44.895 42.059 -0.048 0.000 1.354 95 L HN 0.639 nan 8.230 nan 0.000 0.415 96 I N 2.779 123.307 120.570 -0.070 0.000 2.410 96 I HA 0.372 4.542 4.170 0.000 0.000 0.286 96 I C -0.491 175.572 176.117 -0.091 0.000 1.009 96 I CA -0.739 60.508 61.300 -0.088 0.000 1.111 96 I CB 1.977 39.933 38.000 -0.074 0.000 1.262 96 I HN 0.250 nan 8.210 nan 0.000 0.443 97 V N 3.345 123.179 119.914 -0.133 0.000 2.815 97 V HA 1.042 5.162 4.120 0.000 0.000 0.314 97 V C -0.303 175.782 176.094 -0.015 0.000 1.064 97 V CA -0.534 61.705 62.300 -0.100 0.000 0.952 97 V CB 1.708 33.342 31.823 -0.315 0.000 1.020 97 V HN 0.827 nan 8.190 nan 0.000 0.439 98 A N 2.680 125.530 122.820 0.051 0.000 2.573 98 A HA 0.714 5.034 4.320 0.000 0.000 0.299 98 A C -1.283 176.353 177.584 0.086 0.000 1.060 98 A CA -0.173 51.899 52.037 0.057 0.000 0.736 98 A CB 1.477 20.493 19.000 0.025 0.000 1.280 98 A HN 1.336 nan 8.150 nan 0.000 0.401 99 D N 1.376 121.831 120.400 0.092 0.000 2.654 99 D HA 0.644 5.284 4.640 0.000 0.000 0.255 99 D C 1.100 177.444 176.300 0.072 0.000 1.101 99 D CA 0.274 54.332 54.000 0.096 0.000 1.116 99 D CB 0.270 41.146 40.800 0.126 0.000 1.348 99 D HN 0.658 nan 8.370 nan 0.000 0.609 100 E N -0.463 119.778 120.200 0.068 0.000 2.108 100 E HA -0.254 4.096 4.350 0.000 0.000 0.203 100 E C 2.042 178.671 176.600 0.048 0.000 1.022 100 E CA 3.686 60.118 56.400 0.053 0.000 0.823 100 E CB -1.419 28.311 29.700 0.051 0.000 0.744 100 E HN 0.754 nan 8.360 nan 0.000 0.456 101 K N -0.020 120.413 120.400 0.056 0.000 2.202 101 K HA 0.197 4.517 4.320 0.000 0.000 0.201 101 K C 1.394 178.019 176.600 0.042 0.000 1.051 101 K CA 1.048 57.363 56.287 0.047 0.000 0.977 101 K CB 0.396 32.926 32.500 0.050 0.000 0.792 101 K HN 0.435 nan 8.250 nan 0.000 0.469 102 E N -1.009 119.222 120.200 0.052 0.000 2.370 102 E HA 0.597 4.947 4.350 0.000 0.000 0.259 102 E C -1.249 175.375 176.600 0.039 0.000 0.947 102 E CA -0.797 55.629 56.400 0.044 0.000 0.809 102 E CB 1.876 31.608 29.700 0.054 0.000 1.300 102 E HN 0.123 nan 8.360 nan 0.000 0.419 103 S N 0.360 116.075 115.700 0.025 0.000 2.649 103 S HA 0.583 5.053 4.470 0.000 0.000 0.274 103 S C -1.687 172.911 174.600 -0.004 0.000 1.176 103 S CA -0.495 57.710 58.200 0.010 0.000 0.988 103 S CB 0.424 63.625 63.200 0.002 0.000 1.071 103 S HN 0.263 nan 8.310 nan 0.000 0.478 104 L N 3.379 124.589 121.223 -0.022 0.000 2.397 104 L HA 0.756 5.096 4.340 0.000 0.000 0.251 104 L C -1.033 175.791 176.870 -0.076 0.000 1.064 104 L CA -0.607 54.208 54.840 -0.042 0.000 0.859 104 L CB 1.999 44.037 42.059 -0.034 0.000 1.468 104 L HN 0.760 nan 8.230 nan 0.000 0.411 105 I N 1.434 121.955 120.570 -0.081 0.000 2.512 105 I HA 0.554 4.724 4.170 0.000 0.000 0.287 105 I C -1.554 174.500 176.117 -0.105 0.000 1.069 105 I CA -0.258 60.985 61.300 -0.096 0.000 1.056 105 I CB 1.195 39.151 38.000 -0.074 0.000 1.229 105 I HN 0.418 nan 8.210 nan 0.000 0.429 106 I N 6.474 126.964 120.570 -0.134 0.000 2.474 106 I HA 0.413 4.583 4.170 0.000 0.000 0.294 106 I C 0.239 176.279 176.117 -0.128 0.000 1.005 106 I CA -0.542 60.683 61.300 -0.126 0.000 1.113 106 I CB 2.240 40.153 38.000 -0.144 0.000 1.289 106 I HN 0.541 nan 8.210 nan 0.000 0.436 107 T N 0.873 115.324 114.554 -0.172 0.000 2.945 107 T HA 0.394 4.744 4.350 0.000 0.000 0.286 107 T C 1.134 175.587 174.700 -0.411 0.000 1.025 107 T CA -0.372 61.592 62.100 -0.226 0.000 1.039 107 T CB 1.812 70.548 68.868 -0.220 0.000 1.068 107 T HN 0.730 nan 8.240 nan 0.000 0.497 108 G N 0.615 109.195 108.800 -0.367 0.000 2.471 108 G HA2 -0.047 3.913 3.960 0.000 0.000 0.219 108 G HA3 -0.047 3.913 3.960 0.000 0.000 0.219 108 G C 1.344 175.669 174.900 -0.959 0.000 1.125 108 G CA 0.825 45.629 45.100 -0.492 0.000 0.775 108 G HN 0.964 nan 8.290 nan 0.000 0.548 109 I N -2.372 117.767 120.570 -0.717 0.000 2.928 109 I HA 0.339 4.509 4.170 0.000 0.000 0.266 109 I C 1.265 176.820 176.117 -0.936 0.000 1.234 109 I CA 0.586 61.477 61.300 -0.681 0.000 1.483 109 I CB -0.218 37.585 38.000 -0.329 0.000 1.097 109 I HN 0.190 nan 8.210 nan 0.000 0.455 110 G N 3.039 111.209 108.800 -1.050 0.000 2.842 110 G HA2 -0.091 3.869 3.960 0.000 0.000 0.242 110 G HA3 -0.091 3.869 3.960 0.000 0.000 0.242 110 G C -1.029 173.775 174.900 -0.161 0.000 1.135 110 G CA -0.067 44.663 45.100 -0.616 0.000 1.048 110 G HN 0.767 nan 8.290 nan 0.000 0.530 111 D N -1.537 118.769 120.400 -0.157 0.000 2.736 111 D HA 0.612 5.252 4.640 0.000 0.000 0.223 111 D C 0.062 176.327 176.300 -0.058 0.000 1.231 111 D CA -0.234 53.726 54.000 -0.067 0.000 0.818 111 D CB 1.417 42.173 40.800 -0.075 0.000 1.587 111 D HN 1.066 nan 8.370 nan 0.000 0.463 112 V N -1.518 118.382 119.914 -0.024 0.000 2.834 112 V HA 0.946 5.066 4.120 0.000 0.000 0.313 112 V C -0.355 175.720 176.094 -0.031 0.000 1.060 112 V CA -0.735 61.550 62.300 -0.025 0.000 0.989 112 V CB 1.658 33.482 31.823 0.002 0.000 1.041 112 V HN 0.549 nan 8.190 nan 0.000 0.459 113 V N 2.485 122.377 119.914 -0.037 0.000 2.851 113 V HA 0.435 4.555 4.120 0.000 0.000 0.307 113 V C -0.524 175.552 176.094 -0.029 0.000 1.129 113 V CA -0.518 61.762 62.300 -0.034 0.000 0.932 113 V CB 1.897 33.694 31.823 -0.044 0.000 1.024 113 V HN 1.059 nan 8.190 nan 0.000 0.426 114 Q N 3.566 123.354 119.800 -0.021 0.000 2.214 114 Q HA 0.502 4.842 4.340 0.000 0.000 0.251 114 Q C -2.384 173.604 176.000 -0.020 0.000 0.936 114 Q CA -1.656 54.137 55.803 -0.017 0.000 0.894 114 Q CB 1.609 30.341 28.738 -0.010 0.000 1.252 114 Q HN 0.482 nan 8.270 nan 0.000 0.448 115 P HA -0.000 nan 4.420 nan 0.000 0.274 115 P C -0.504 176.786 177.300 -0.016 0.000 1.260 115 P CA -0.179 62.909 63.100 -0.020 0.000 0.793 115 P CB 0.661 32.350 31.700 -0.018 0.000 1.048 116 E N -0.305 119.885 120.200 -0.016 0.000 3.218 116 E HA 0.154 4.504 4.350 0.000 0.000 0.265 116 E C 1.918 178.512 176.600 -0.009 0.000 1.393 116 E CA -0.024 56.369 56.400 -0.012 0.000 1.160 116 E CB 0.010 29.703 29.700 -0.013 0.000 1.272 116 E HN 0.482 nan 8.360 nan 0.000 0.720 117 E N 0.889 121.084 120.200 -0.007 0.000 2.171 117 E HA -0.255 4.095 4.350 0.000 0.000 0.197 117 E C 1.272 177.869 176.600 -0.004 0.000 0.997 117 E CA 2.165 58.562 56.400 -0.005 0.000 0.810 117 E CB -1.087 28.611 29.700 -0.004 0.000 0.738 117 E HN 0.618 nan 8.360 nan 0.000 0.467 118 D N -0.984 119.412 120.400 -0.006 0.000 2.363 118 D HA -0.074 4.566 4.640 0.000 0.000 0.220 118 D C 0.413 176.709 176.300 -0.006 0.000 0.994 118 D CA 0.498 54.495 54.000 -0.005 0.000 0.890 118 D CB 0.042 40.838 40.800 -0.006 0.000 0.906 118 D HN 0.269 nan 8.370 nan 0.000 0.530 119 Q N -0.375 119.421 119.800 -0.008 0.000 2.459 119 Q HA -0.163 4.177 4.340 0.000 0.000 0.322 119 Q C -0.778 175.213 176.000 -0.014 0.000 1.427 119 Q CA 0.691 56.489 55.803 -0.009 0.000 0.861 119 Q CB -1.742 26.994 28.738 -0.004 0.000 1.137 119 Q HN 0.602 nan 8.270 nan 0.000 0.394 120 I N 0.824 121.382 120.570 -0.020 0.000 2.533 120 I HA 0.533 4.703 4.170 0.000 0.000 0.290 120 I C 0.004 176.100 176.117 -0.034 0.000 1.056 120 I CA -0.712 60.572 61.300 -0.027 0.000 1.057 120 I CB 1.806 39.791 38.000 -0.025 0.000 1.240 120 I HN 0.053 nan 8.210 nan 0.000 0.423 121 L N 5.193 126.390 121.223 -0.043 0.000 2.388 121 L HA 0.957 5.297 4.340 0.000 0.000 0.264 121 L C -0.569 176.264 176.870 -0.062 0.000 0.998 121 L CA -0.688 54.121 54.840 -0.051 0.000 0.817 121 L CB 2.240 44.269 42.059 -0.051 0.000 1.338 121 L HN 0.724 nan 8.230 nan 0.000 0.414 122 A N 3.174 125.954 122.820 -0.067 0.000 2.547 122 A HA 0.891 5.211 4.320 0.000 0.000 0.297 122 A C -1.167 176.368 177.584 -0.081 0.000 1.056 122 A CA -0.438 51.551 52.037 -0.079 0.000 0.688 122 A CB 1.771 20.724 19.000 -0.078 0.000 1.282 122 A HN 0.715 nan 8.150 nan 0.000 0.400 123 I N -1.080 119.439 120.570 -0.084 0.000 3.074 123 I HA 0.988 5.158 4.170 0.000 0.000 0.310 123 I C 0.251 176.322 176.117 -0.076 0.000 1.153 123 I CA -0.435 60.818 61.300 -0.078 0.000 0.993 123 I CB 2.206 40.168 38.000 -0.064 0.000 1.237 123 I HN 2.026 nan 8.210 nan 0.000 0.443 124 G N 2.320 111.079 108.800 -0.068 0.000 2.434 124 G HA2 -0.092 3.868 3.960 0.000 0.000 0.671 124 G HA3 -0.092 3.868 3.960 0.000 0.000 0.671 124 G C 0.187 175.044 174.900 -0.072 0.000 1.280 124 G CA -0.051 45.016 45.100 -0.056 0.000 0.975 124 G HN 1.310 nan 8.290 nan 0.000 0.510 125 S N -1.082 114.592 115.700 -0.043 0.000 2.371 125 S HA 0.191 4.661 4.470 0.000 0.000 0.224 125 S C 2.178 176.715 174.600 -0.105 0.000 1.029 125 S CA 1.959 60.139 58.200 -0.034 0.000 0.978 125 S CB -0.186 63.054 63.200 0.068 0.000 0.833 125 S HN 2.126 nan 8.310 nan 0.000 0.466 126 G N 0.559 109.329 108.800 -0.050 0.000 3.440 126 G HA2 0.478 4.438 3.960 0.000 0.000 0.263 126 G HA3 0.478 4.438 3.960 0.000 0.000 0.263 126 G C 0.912 175.703 174.900 -0.182 0.000 1.236 126 G CA 0.099 45.150 45.100 -0.082 0.000 0.927 126 G HN 0.554 nan 8.290 nan 0.000 0.530 127 G N 1.857 110.524 108.800 -0.222 0.000 2.524 127 G HA2 -0.260 3.700 3.960 0.000 0.000 0.215 127 G HA3 -0.260 3.700 3.960 0.000 0.000 0.215 127 G C 1.659 176.446 174.900 -0.189 0.000 1.239 127 G CA 0.840 45.837 45.100 -0.172 0.000 0.798 127 G HN 0.417 nan 8.290 nan 0.000 0.557 128 N N 0.271 118.805 118.700 -0.276 0.000 2.184 128 N HA -0.174 4.566 4.740 0.000 0.000 0.190 128 N C 1.908 177.383 175.510 -0.059 0.000 1.011 128 N CA 1.528 54.464 53.050 -0.190 0.000 0.867 128 N CB -0.495 37.859 38.487 -0.222 0.000 0.993 128 N HN 0.633 nan 8.380 nan 0.000 0.433 129 Y N 1.358 121.651 120.300 -0.012 0.000 2.060 129 Y HA -0.175 4.375 4.550 0.000 0.000 0.276 129 Y C 2.803 178.689 175.900 -0.023 0.000 1.127 129 Y CA 0.653 58.746 58.100 -0.011 0.000 1.104 129 Y CB -0.529 37.928 38.460 -0.003 0.000 0.983 129 Y HN 0.032 nan 8.280 nan 0.000 0.483 130 A N 0.377 123.264 122.820 0.111 0.000 1.940 130 A HA -0.287 4.033 4.320 0.000 0.000 0.221 130 A C 2.140 179.724 177.584 -0.000 0.000 1.190 130 A CA 2.148 54.197 52.037 0.019 0.000 0.647 130 A CB -1.200 17.774 19.000 -0.043 0.000 0.821 130 A HN 0.499 nan 8.150 nan 0.000 0.457 131 L N -0.076 121.141 121.223 -0.010 0.000 1.948 131 L HA -0.137 4.203 4.340 0.000 0.000 0.212 131 L C 2.536 179.410 176.870 0.007 0.000 1.074 131 L CA 2.778 57.608 54.840 -0.016 0.000 0.753 131 L CB -1.089 40.952 42.059 -0.031 0.000 0.888 131 L HN 0.319 nan 8.230 nan 0.000 0.432 132 S N 0.057 115.776 115.700 0.032 0.000 2.390 132 S HA -0.366 4.104 4.470 0.000 0.000 0.234 132 S C 2.016 176.635 174.600 0.031 0.000 1.063 132 S CA 1.788 60.013 58.200 0.041 0.000 1.108 132 S CB -1.071 62.177 63.200 0.080 0.000 0.975 132 S HN 0.751 nan 8.310 nan 0.000 0.442 133 A N 1.737 124.580 122.820 0.037 0.000 1.834 133 A HA -0.004 4.316 4.320 0.000 0.000 0.216 133 A C 2.437 180.025 177.584 0.008 0.000 1.203 133 A CA 2.278 54.329 52.037 0.023 0.000 0.621 133 A CB -1.551 17.463 19.000 0.024 0.000 0.841 133 A HN 0.613 nan 8.150 nan 0.000 0.446 134 A N -0.457 122.361 122.820 -0.002 0.000 1.859 134 A HA -0.277 4.043 4.320 0.000 0.000 0.218 134 A C 2.237 179.818 177.584 -0.005 0.000 1.209 134 A CA 2.062 54.092 52.037 -0.011 0.000 0.639 134 A CB -0.757 18.228 19.000 -0.025 0.000 0.835 134 A HN 0.549 nan 8.150 nan 0.000 0.450 135 R N -0.834 119.664 120.500 -0.004 0.000 2.133 135 R HA -0.269 4.071 4.340 0.000 0.000 0.245 135 R C 2.495 178.796 176.300 0.002 0.000 1.137 135 R CA 1.695 57.794 56.100 -0.002 0.000 0.947 135 R CB -0.871 29.429 30.300 -0.000 0.000 0.865 135 R HN 0.589 nan 8.270 nan 0.000 0.437 136 A N 1.042 123.865 122.820 0.005 0.000 1.865 136 A HA -0.165 4.155 4.320 0.000 0.000 0.217 136 A C 2.133 179.721 177.584 0.006 0.000 1.191 136 A CA 1.359 53.400 52.037 0.006 0.000 0.623 136 A CB -0.452 18.553 19.000 0.009 0.000 0.826 136 A HN 0.126 nan 8.150 nan 0.000 0.444 137 L N -0.497 120.730 121.223 0.006 0.000 2.201 137 L HA -0.088 4.252 4.340 0.000 0.000 0.212 137 L C 2.424 179.297 176.870 0.006 0.000 1.105 137 L CA 1.107 55.952 54.840 0.007 0.000 0.775 137 L CB -0.646 41.417 42.059 0.008 0.000 0.913 137 L HN 0.216 nan 8.230 nan 0.000 0.440 138 V N -1.070 118.846 119.914 0.003 0.000 2.407 138 V HA -0.165 3.955 4.120 0.000 0.000 0.245 138 V C 2.254 178.351 176.094 0.004 0.000 1.041 138 V CA 1.204 63.506 62.300 0.003 0.000 1.040 138 V CB -0.379 31.444 31.823 0.000 0.000 0.671 138 V HN 0.435 nan 8.190 nan 0.000 0.455 139 E N 0.552 120.753 120.200 0.003 0.000 2.152 139 E HA -0.076 4.274 4.350 0.000 0.000 0.192 139 E C 0.786 177.388 176.600 0.004 0.000 0.983 139 E CA 0.818 57.220 56.400 0.003 0.000 0.818 139 E CB -0.022 29.680 29.700 0.003 0.000 0.758 139 E HN 0.556 nan 8.360 nan 0.000 0.467 140 N N 0.550 119.253 118.700 0.005 0.000 2.401 140 N HA 0.048 4.788 4.740 0.000 0.000 0.264 140 N C -0.638 174.876 175.510 0.007 0.000 1.238 140 N CA 0.214 53.267 53.050 0.005 0.000 0.889 140 N CB 1.586 40.076 38.487 0.005 0.000 1.196 140 N HN -0.017 nan 8.380 nan 0.000 0.511 141 T N -0.969 113.589 114.554 0.007 0.000 3.033 141 T HA 0.058 4.408 4.350 0.000 0.000 0.362 141 T C -1.263 173.443 174.700 0.010 0.000 1.723 141 T CA -0.465 61.640 62.100 0.009 0.000 1.110 141 T CB 1.022 69.896 68.868 0.011 0.000 1.515 141 T HN -0.145 nan 8.240 nan 0.000 0.484 142 E N 3.215 123.421 120.200 0.010 0.000 2.351 142 E HA 0.238 4.588 4.350 0.000 0.000 0.236 142 E C 0.426 177.034 176.600 0.014 0.000 1.341 142 E CA -0.126 56.280 56.400 0.010 0.000 1.579 142 E CB -0.173 29.532 29.700 0.009 0.000 1.393 142 E HN 0.539 nan 8.360 nan 0.000 0.438 143 L N 0.890 122.122 121.223 0.016 0.000 2.452 143 L HA 0.044 4.384 4.340 0.000 0.000 0.267 143 L C 1.001 177.887 176.870 0.027 0.000 1.188 143 L CA -0.075 54.779 54.840 0.022 0.000 0.821 143 L CB 0.828 42.901 42.059 0.023 0.000 1.102 143 L HN 0.057 nan 8.230 nan 0.000 0.470 144 S N 1.660 117.382 115.700 0.036 0.000 2.560 144 S HA 0.150 4.620 4.470 0.000 0.000 0.284 144 S C 1.101 175.738 174.600 0.061 0.000 1.327 144 S CA 0.028 58.257 58.200 0.047 0.000 1.055 144 S CB 1.348 64.580 63.200 0.054 0.000 0.868 144 S HN 0.697 nan 8.310 nan 0.000 0.506 145 A N 4.622 127.478 122.820 0.059 0.000 1.851 145 A HA -0.182 4.138 4.320 0.000 0.000 0.216 145 A C 2.187 179.814 177.584 0.072 0.000 1.195 145 A CA 2.046 54.113 52.037 0.051 0.000 0.622 145 A CB -1.549 17.478 19.000 0.044 0.000 0.831 145 A HN 1.090 nan 8.150 nan 0.000 0.444 146 H N 0.367 119.437 119.070 -0.000 0.000 2.319 146 H HA -0.160 4.396 4.556 0.000 0.000 0.297 146 H C 1.897 177.227 175.328 0.004 0.000 1.097 146 H CA 2.203 58.251 56.048 0.001 0.000 1.285 146 H CB -0.264 29.502 29.762 0.008 0.000 1.368 146 H HN 0.677 nan 8.280 nan 0.000 0.495 147 E N 0.280 120.638 120.200 0.263 0.000 2.058 147 E HA -0.141 4.209 4.350 0.000 0.000 0.194 147 E C 2.665 179.301 176.600 0.061 0.000 0.997 147 E CA 1.175 57.684 56.400 0.181 0.000 0.801 147 E CB -0.008 29.767 29.700 0.125 0.000 0.746 147 E HN 0.518 nan 8.360 nan 0.000 0.450 148 I N 1.042 121.631 120.570 0.032 0.000 2.151 148 I HA -0.293 3.877 4.170 0.000 0.000 0.243 148 I C 2.494 178.586 176.117 -0.043 0.000 1.080 148 I CA 0.983 62.283 61.300 -0.001 0.000 1.339 148 I CB -0.504 37.494 38.000 -0.004 0.000 1.039 148 I HN 0.005 nan 8.210 nan 0.000 0.409 149 V N 0.620 120.481 119.914 -0.087 0.000 2.252 149 V HA -0.314 3.806 4.120 0.000 0.000 0.249 149 V C 2.624 178.607 176.094 -0.186 0.000 1.056 149 V CA 2.034 64.237 62.300 -0.161 0.000 1.022 149 V CB -0.692 30.994 31.823 -0.227 0.000 0.641 149 V HN 0.451 nan 8.190 nan 0.000 0.445 150 E N 0.505 120.614 120.200 -0.151 0.000 2.033 150 E HA -0.270 4.080 4.350 0.000 0.000 0.199 150 E C 2.310 178.934 176.600 0.040 0.000 1.011 150 E CA 1.942 58.321 56.400 -0.035 0.000 0.815 150 E CB -0.210 29.533 29.700 0.072 0.000 0.755 150 E HN 0.612 nan 8.360 nan 0.000 0.451 151 K N -0.045 120.377 120.400 0.037 0.000 2.057 151 K HA -0.065 4.255 4.320 0.000 0.000 0.207 151 K C 2.407 179.023 176.600 0.028 0.000 1.049 151 K CA 1.459 57.777 56.287 0.052 0.000 0.931 151 K CB -0.131 32.392 32.500 0.039 0.000 0.714 151 K HN -0.024 nan 8.250 nan 0.000 0.440 152 S N 1.520 117.207 115.700 -0.022 0.000 2.371 152 S HA -0.036 4.434 4.470 0.000 0.000 0.224 152 S C 1.983 176.544 174.600 -0.065 0.000 1.029 152 S CA 0.808 58.989 58.200 -0.032 0.000 0.978 152 S CB -0.208 62.962 63.200 -0.049 0.000 0.833 152 S HN 0.173 nan 8.310 nan 0.000 0.466 153 L N 1.073 122.178 121.223 -0.197 0.000 2.012 153 L HA -0.187 4.153 4.340 0.000 0.000 0.210 153 L C 2.795 179.619 176.870 -0.075 0.000 1.073 153 L CA 1.514 56.120 54.840 -0.390 0.000 0.748 153 L CB -0.459 40.877 42.059 -1.204 0.000 0.891 153 L HN 0.277 nan 8.230 nan 0.000 0.431 154 R N 0.632 121.235 120.500 0.171 0.000 2.096 154 R HA -0.201 4.139 4.340 0.000 0.000 0.229 154 R C 2.364 178.759 176.300 0.159 0.000 1.134 154 R CA 1.983 58.291 56.100 0.346 0.000 0.917 154 R CB -0.407 30.058 30.300 0.276 0.000 0.832 154 R HN 0.204 nan 8.270 nan 0.000 0.430 155 I N 0.756 121.380 120.570 0.091 0.000 2.147 155 I HA -0.403 3.767 4.170 0.000 0.000 0.245 155 I C 2.555 178.703 176.117 0.052 0.000 1.059 155 I CA 1.747 63.077 61.300 0.050 0.000 1.320 155 I CB -0.581 37.439 38.000 0.034 0.000 1.021 155 I HN 0.433 nan 8.210 nan 0.000 0.415 156 A N 0.892 123.765 122.820 0.088 0.000 1.855 156 A HA -0.083 4.237 4.320 0.000 0.000 0.215 156 A C 2.486 180.158 177.584 0.145 0.000 1.191 156 A CA 1.769 53.898 52.037 0.153 0.000 0.613 156 A CB -1.496 17.591 19.000 0.146 0.000 0.829 156 A HN 0.462 nan 8.150 nan 0.000 0.442 157 G N -0.390 108.499 108.800 0.149 0.000 2.485 157 G HA2 -0.267 3.693 3.960 0.000 0.000 0.221 157 G HA3 -0.267 3.693 3.960 0.000 0.000 0.221 157 G C 1.029 175.988 174.900 0.098 0.000 1.115 157 G CA 1.342 46.539 45.100 0.162 0.000 0.751 157 G HN 0.458 nan 8.290 nan 0.000 0.567 158 D N -0.086 120.356 120.400 0.070 0.000 2.317 158 D HA 0.055 4.695 4.640 0.000 0.000 0.211 158 D C 2.339 178.621 176.300 -0.029 0.000 0.966 158 D CA 0.323 54.333 54.000 0.017 0.000 0.876 158 D CB 0.159 40.966 40.800 0.011 0.000 0.927 158 D HN 0.426 nan 8.370 nan 0.000 0.519 159 I N -0.621 119.920 120.570 -0.048 0.000 3.708 159 I HA 0.045 4.215 4.170 0.000 0.000 0.302 159 I C 0.816 176.895 176.117 -0.064 0.000 1.255 159 I CA -0.051 61.156 61.300 -0.155 0.000 1.362 159 I CB 0.762 38.508 38.000 -0.424 0.000 1.100 159 I HN -0.051 nan 8.210 nan 0.000 0.434 160 C N 2.097 121.443 119.300 0.077 0.000 2.330 160 C HA 0.298 4.758 4.460 0.000 0.000 0.344 160 C C 2.061 177.068 174.990 0.028 0.000 1.273 160 C CA -0.671 58.432 59.018 0.142 0.000 1.879 160 C CB 0.792 28.690 27.740 0.263 0.000 2.376 160 C HN 0.362 nan 8.230 nan 0.000 0.534 161 V N 2.827 122.677 119.914 -0.105 0.000 2.970 161 V HA 0.106 4.226 4.120 0.000 0.000 0.260 161 V C 1.010 176.922 176.094 -0.304 0.000 1.100 161 V CA 1.407 63.534 62.300 -0.288 0.000 1.122 161 V CB -0.944 30.559 31.823 -0.533 0.000 0.721 161 V HN 0.790 nan 8.190 nan 0.000 0.483 162 F N 1.251 121.236 119.950 0.059 0.000 2.668 162 F HA 0.468 4.995 4.527 0.000 0.000 0.297 162 F C 0.671 176.506 175.800 0.058 0.000 1.124 162 F CA -0.185 57.846 58.000 0.051 0.000 1.353 162 F CB -0.142 38.884 39.000 0.044 0.000 0.992 162 F HN 0.073 nan 8.300 nan 0.000 0.524 163 T N 0.290 114.963 114.554 0.199 0.000 2.916 163 T HA 0.311 4.661 4.350 0.000 0.000 0.298 163 T C -0.315 174.471 174.700 0.143 0.000 1.031 163 T CA -0.997 61.205 62.100 0.169 0.000 0.993 163 T CB 2.030 70.995 68.868 0.162 0.000 1.045 163 T HN 0.240 nan 8.240 nan 0.000 0.454 164 N N -0.273 118.519 118.700 0.153 0.000 2.725 164 N HA 0.468 5.208 4.740 0.000 0.000 0.312 164 N C 0.693 176.307 175.510 0.173 0.000 1.295 164 N CA -0.863 52.256 53.050 0.115 0.000 0.914 164 N CB 1.044 39.572 38.487 0.070 0.000 1.177 164 N HN 0.507 nan 8.380 nan 0.000 0.601 165 T N -4.179 110.362 114.554 -0.023 0.000 3.069 165 T HA 0.095 4.445 4.350 0.000 0.000 0.252 165 T C 0.362 174.555 174.700 -0.844 0.000 1.053 165 T CA -0.326 61.540 62.100 -0.391 0.000 0.964 165 T CB -0.474 68.189 68.868 -0.342 0.000 1.005 165 T HN 0.426 nan 8.240 nan 0.000 0.532 166 N N 1.735 120.262 118.700 -0.289 0.000 2.399 166 N HA 0.235 4.975 4.740 0.000 0.000 0.259 166 N C -0.914 174.617 175.510 0.034 0.000 1.160 166 N CA -0.299 52.631 53.050 -0.199 0.000 0.946 166 N CB -0.061 38.392 38.487 -0.057 0.000 1.156 166 N HN 0.398 nan 8.380 nan 0.000 0.489 167 F N 0.546 120.491 119.950 -0.009 0.000 2.410 167 F HA 0.434 4.961 4.527 0.000 0.000 0.324 167 F C 0.771 176.556 175.800 -0.026 0.000 1.093 167 F CA -0.879 57.107 58.000 -0.024 0.000 1.028 167 F CB 1.556 40.538 39.000 -0.031 0.000 1.309 167 F HN 0.126 nan 8.300 nan 0.000 0.499 168 T N 1.638 116.297 114.554 0.176 0.000 3.170 168 T HA 0.521 4.871 4.350 0.000 0.000 0.315 168 T C -0.836 173.869 174.700 0.008 0.000 0.967 168 T CA -0.464 61.675 62.100 0.064 0.000 1.024 168 T CB 1.076 69.949 68.868 0.008 0.000 1.018 168 T HN 0.302 nan 8.240 nan 0.000 0.449 169 I N 2.427 123.008 120.570 0.019 0.000 2.498 169 I HA 0.502 4.672 4.170 0.000 0.000 0.290 169 I C -0.565 175.559 176.117 0.011 0.000 1.032 169 I CA -0.909 60.370 61.300 -0.035 0.000 1.073 169 I CB 2.132 40.066 38.000 -0.109 0.000 1.251 169 I HN 0.436 nan 8.210 nan 0.000 0.426 170 E N 5.957 126.153 120.200 -0.007 0.000 2.224 170 E HA 0.361 4.711 4.350 0.000 0.000 0.265 170 E C -1.129 175.492 176.600 0.036 0.000 0.878 170 E CA -0.528 55.890 56.400 0.030 0.000 0.759 170 E CB 2.631 32.344 29.700 0.022 0.000 1.164 170 E HN 0.673 nan 8.360 nan 0.000 0.414 171 E N 2.358 122.601 120.200 0.073 0.000 2.281 171 E HA 0.564 4.914 4.350 0.000 0.000 0.262 171 E C -0.534 176.101 176.600 0.058 0.000 0.933 171 E CA -0.923 55.522 56.400 0.076 0.000 0.809 171 E CB 1.692 31.472 29.700 0.133 0.000 1.242 171 E HN 0.212 nan 8.360 nan 0.000 0.418 172 L N 2.858 124.111 121.223 0.050 0.000 2.313 172 L HA 0.352 4.692 4.340 0.000 0.000 0.273 172 L C -1.964 174.928 176.870 0.038 0.000 1.028 172 L CA -1.972 52.894 54.840 0.044 0.000 0.871 172 L CB 1.070 43.155 42.059 0.044 0.000 1.242 172 L HN 0.530 nan 8.230 nan 0.000 0.434 173 P HA 0.000 nan 4.420 nan 0.000 0.216 173 P CA 0.000 63.115 63.100 0.025 0.000 0.800 173 P CB 0.000 31.711 31.700 0.019 0.000 0.726