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 1kyi_1_I 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 0.000 174.736 174.700 0.059 0.000 1.109 1 T CA 0.000 62.135 62.100 0.058 0.000 1.349 1 T CB 0.000 68.873 68.868 0.009 0.000 0.612 2 T N 1.064 115.644 114.554 0.043 0.000 3.031 2 T HA 0.679 5.029 4.350 0.000 0.000 0.305 2 T C -1.259 173.423 174.700 -0.031 0.000 0.985 2 T CA -0.342 61.771 62.100 0.021 0.000 1.008 2 T CB 0.593 69.496 68.868 0.059 0.000 1.005 2 T HN 0.510 nan 8.240 nan 0.000 0.444 3 I N 3.256 123.790 120.570 -0.060 0.000 2.466 3 I HA 0.674 4.844 4.170 0.000 0.000 0.289 3 I C -0.595 175.468 176.117 -0.090 0.000 1.026 3 I CA -0.721 60.523 61.300 -0.093 0.000 1.078 3 I CB 1.958 39.894 38.000 -0.108 0.000 1.249 3 I HN 0.379 nan 8.210 nan 0.000 0.429 4 V N 5.152 125.001 119.914 -0.109 0.000 3.040 4 V HA 0.823 4.943 4.120 0.000 0.000 0.312 4 V C -1.122 174.911 176.094 -0.101 0.000 1.115 4 V CA -0.227 62.014 62.300 -0.099 0.000 0.998 4 V CB 2.521 34.282 31.823 -0.102 0.000 1.042 4 V HN 0.692 nan 8.190 nan 0.000 0.433 5 S N 3.337 118.990 115.700 -0.080 0.000 2.619 5 S HA 0.776 5.246 4.470 0.000 0.000 0.280 5 S C -1.574 172.994 174.600 -0.054 0.000 1.150 5 S CA -0.423 57.735 58.200 -0.069 0.000 0.978 5 S CB 1.502 64.670 63.200 -0.053 0.000 1.041 5 S HN 0.781 nan 8.310 nan 0.000 0.485 6 V N 5.124 125.007 119.914 -0.053 0.000 2.628 6 V HA 0.680 4.800 4.120 0.000 0.000 0.306 6 V C -0.039 176.042 176.094 -0.021 0.000 1.045 6 V CA -0.883 61.395 62.300 -0.036 0.000 0.905 6 V CB 1.947 33.748 31.823 -0.038 0.000 0.997 6 V HN 0.855 nan 8.190 nan 0.000 0.436 7 R N 4.104 124.597 120.500 -0.011 0.000 2.451 7 R HA 0.741 5.081 4.340 0.000 0.000 0.307 7 R C -0.829 175.473 176.300 0.003 0.000 0.965 7 R CA -0.671 55.429 56.100 -0.000 0.000 0.865 7 R CB 1.265 31.566 30.300 0.002 0.000 1.174 7 R HN 0.880 nan 8.270 nan 0.000 0.455 8 R N 3.611 124.116 120.500 0.008 0.000 2.536 8 R HA 0.180 4.520 4.340 0.000 0.000 0.269 8 R C -1.237 175.071 176.300 0.014 0.000 1.113 8 R CA -0.408 55.698 56.100 0.010 0.000 0.948 8 R CB 0.941 31.245 30.300 0.008 0.000 1.237 8 R HN 0.833 nan 8.270 nan 0.000 0.441 9 N N 2.435 121.143 118.700 0.013 0.000 2.783 9 N HA -0.154 4.586 4.740 0.000 0.000 0.247 9 N C 0.499 176.019 175.510 0.017 0.000 1.089 9 N CA 1.750 54.809 53.050 0.014 0.000 0.690 9 N CB -0.950 37.546 38.487 0.014 0.000 0.991 9 N HN 1.114 nan 8.380 nan 0.000 0.552 10 G N -1.734 107.077 108.800 0.017 0.000 2.168 10 G HA2 -0.349 3.611 3.960 0.000 0.000 0.257 10 G HA3 -0.349 3.611 3.960 0.000 0.000 0.257 10 G C -0.295 174.620 174.900 0.024 0.000 0.997 10 G CA 0.611 45.723 45.100 0.020 0.000 0.708 10 G HN 0.435 nan 8.290 nan 0.000 0.520 11 Q N -0.582 119.233 119.800 0.025 0.000 2.337 11 Q HA 0.680 5.020 4.340 0.000 0.000 0.266 11 Q C -0.380 175.636 176.000 0.026 0.000 1.023 11 Q CA -0.615 55.206 55.803 0.030 0.000 0.829 11 Q CB 2.620 31.379 28.738 0.036 0.000 1.306 11 Q HN 0.296 nan 8.270 nan 0.000 0.449 12 V N 2.181 122.112 119.914 0.029 0.000 2.531 12 V HA 0.587 4.707 4.120 0.000 0.000 0.301 12 V C -0.388 175.715 176.094 0.014 0.000 1.034 12 V CA -0.729 61.582 62.300 0.020 0.000 0.865 12 V CB 2.133 33.971 31.823 0.025 0.000 0.995 12 V HN 0.495 nan 8.190 nan 0.000 0.424 13 V N 4.857 124.765 119.914 -0.009 0.000 2.735 13 V HA 0.638 4.758 4.120 0.000 0.000 0.310 13 V C -0.653 175.404 176.094 -0.063 0.000 1.061 13 V CA -0.686 61.591 62.300 -0.039 0.000 0.913 13 V CB 2.396 34.172 31.823 -0.078 0.000 1.005 13 V HN 0.572 nan 8.190 nan 0.000 0.428 14 V N 2.838 122.709 119.914 -0.072 0.000 2.482 14 V HA 0.876 4.996 4.120 0.000 0.000 0.295 14 V C 0.350 176.373 176.094 -0.118 0.000 1.026 14 V CA -0.044 62.206 62.300 -0.083 0.000 0.856 14 V CB 1.707 33.500 31.823 -0.050 0.000 1.001 14 V HN 1.050 nan 8.190 nan 0.000 0.424 15 G N 2.402 111.112 108.800 -0.151 0.000 2.574 15 G HA2 0.878 4.838 3.960 0.000 0.000 0.299 15 G HA3 0.878 4.838 3.960 0.000 0.000 0.299 15 G C -0.554 174.247 174.900 -0.165 0.000 1.298 15 G CA -0.392 44.603 45.100 -0.176 0.000 0.952 15 G HN 1.119 nan 8.290 nan 0.000 0.477 16 G N -0.138 108.588 108.800 -0.125 0.000 2.673 16 G HA2 0.551 4.511 3.960 0.000 0.000 0.292 16 G HA3 0.551 4.511 3.960 0.000 0.000 0.292 16 G C -0.820 174.127 174.900 0.078 0.000 1.450 16 G CA -0.344 44.713 45.100 -0.073 0.000 0.837 16 G HN 0.783 nan 8.290 nan 0.000 0.505 17 D N -0.905 119.584 120.400 0.150 0.000 2.376 17 D HA 0.475 5.115 4.640 0.000 0.000 0.268 17 D C 0.740 177.090 176.300 0.084 0.000 1.252 17 D CA 0.157 54.302 54.000 0.243 0.000 1.041 17 D CB 1.472 42.407 40.800 0.224 0.000 1.109 17 D HN 0.921 nan 8.370 nan 0.000 0.552 18 G N -0.870 107.960 108.800 0.051 0.000 4.867 18 G HA2 0.038 3.998 3.960 0.000 0.000 0.258 18 G HA3 0.038 3.998 3.960 0.000 0.000 0.258 18 G C -0.260 174.655 174.900 0.024 0.000 0.999 18 G CA -0.369 44.741 45.100 0.018 0.000 0.797 18 G HN 0.442 nan 8.290 nan 0.000 0.505 19 Q N 1.516 121.342 119.800 0.043 0.000 2.430 19 Q HA 0.407 4.747 4.340 0.000 0.000 0.245 19 Q C -0.779 175.259 176.000 0.064 0.000 1.021 19 Q CA -0.282 55.554 55.803 0.056 0.000 0.867 19 Q CB 1.431 30.217 28.738 0.081 0.000 1.210 19 Q HN 0.041 nan 8.270 nan 0.000 0.487 20 V N 3.967 123.912 119.914 0.052 0.000 2.405 20 V HA 0.153 4.273 4.120 0.000 0.000 0.264 20 V C -0.162 175.962 176.094 0.049 0.000 1.048 20 V CA -0.177 62.152 62.300 0.048 0.000 0.966 20 V CB 0.832 32.683 31.823 0.046 0.000 1.015 20 V HN 0.738 nan 8.190 nan 0.000 0.477 21 S N 6.318 122.043 115.700 0.041 0.000 2.433 21 S HA 0.657 5.127 4.470 0.000 0.000 0.310 21 S C -0.669 173.934 174.600 0.005 0.000 1.097 21 S CA -0.682 57.554 58.200 0.060 0.000 1.103 21 S CB 1.677 64.980 63.200 0.172 0.000 0.992 21 S HN 0.555 nan 8.310 nan 0.000 0.469 22 L N 4.052 125.293 121.223 0.030 0.000 2.264 22 L HA 0.724 5.064 4.340 0.000 0.000 0.287 22 L C 0.648 177.539 176.870 0.034 0.000 1.039 22 L CA 1.228 56.075 54.840 0.012 0.000 0.829 22 L CB -0.350 41.718 42.059 0.015 0.000 1.211 22 L HN 1.109 nan 8.230 nan 0.000 0.427 23 G N 4.847 113.660 108.800 0.021 0.000 2.527 23 G HA2 -0.361 3.599 3.960 0.000 0.000 0.268 23 G HA3 -0.361 3.599 3.960 0.000 0.000 0.268 23 G C 0.475 175.463 174.900 0.146 0.000 1.175 23 G CA 0.495 45.630 45.100 0.058 0.000 0.962 23 G HN 0.760 nan 8.290 nan 0.000 0.560 24 N N 1.192 119.981 118.700 0.148 0.000 2.238 24 N HA 0.392 5.132 4.740 0.000 0.000 0.222 24 N C 0.465 176.054 175.510 0.132 0.000 1.133 24 N CA 0.616 53.783 53.050 0.195 0.000 0.854 24 N CB 0.645 39.206 38.487 0.124 0.000 1.041 24 N HN 0.856 nan 8.380 nan 0.000 0.510 25 T N -2.962 111.658 114.554 0.111 0.000 2.949 25 T HA 0.556 4.906 4.350 0.000 0.000 0.287 25 T C -0.256 174.497 174.700 0.088 0.000 1.034 25 T CA -0.691 61.455 62.100 0.076 0.000 1.018 25 T CB 1.878 70.775 68.868 0.049 0.000 1.135 25 T HN -0.305 nan 8.240 nan 0.000 0.532 26 V N 2.927 122.879 119.914 0.064 0.000 2.378 26 V HA 0.321 4.441 4.120 0.000 0.000 0.288 26 V C 1.104 177.223 176.094 0.041 0.000 1.016 26 V CA -0.703 61.634 62.300 0.063 0.000 0.840 26 V CB 1.033 32.889 31.823 0.056 0.000 0.994 26 V HN 1.082 nan 8.190 nan 0.000 0.431 27 M N 4.238 123.860 119.600 0.038 0.000 2.134 27 M HA 0.178 4.658 4.480 0.000 0.000 0.262 27 M C 0.885 177.198 176.300 0.022 0.000 1.076 27 M CA 1.733 57.048 55.300 0.025 0.000 1.143 27 M CB 0.305 32.917 32.600 0.021 0.000 1.346 27 M HN 0.470 nan 8.290 nan 0.000 0.421 28 K N -0.904 119.511 120.400 0.026 0.000 2.422 28 K HA 0.426 4.746 4.320 0.000 0.000 0.251 28 K C -0.029 176.585 176.600 0.023 0.000 0.933 28 K CA -0.152 56.148 56.287 0.022 0.000 0.798 28 K CB 1.826 34.340 32.500 0.024 0.000 1.238 28 K HN 0.200 nan 8.250 nan 0.000 0.428 29 G N 1.537 110.345 108.800 0.013 0.000 2.848 29 G HA2 -0.052 3.908 3.960 0.000 0.000 0.213 29 G HA3 -0.052 3.908 3.960 0.000 0.000 0.213 29 G C 0.200 175.098 174.900 -0.004 0.000 1.101 29 G CA -0.172 44.931 45.100 0.004 0.000 0.778 29 G HN 0.713 nan 8.290 nan 0.000 0.536 30 N N 0.792 119.493 118.700 0.002 0.000 2.376 30 N HA 0.489 5.229 4.740 0.000 0.000 0.249 30 N C 0.423 175.941 175.510 0.013 0.000 1.140 30 N CA -0.134 52.916 53.050 0.001 0.000 0.870 30 N CB 0.585 39.073 38.487 0.001 0.000 1.124 30 N HN 0.180 nan 8.380 nan 0.000 0.505 31 A N 1.038 123.869 122.820 0.018 0.000 2.425 31 A HA 0.302 4.622 4.320 0.000 0.000 0.249 31 A C 0.326 177.911 177.584 0.001 0.000 1.084 31 A CA -0.563 51.492 52.037 0.029 0.000 0.781 31 A CB 0.319 19.344 19.000 0.041 0.000 1.019 31 A HN 0.414 nan 8.150 nan 0.000 0.490 32 R N 2.379 122.880 120.500 0.001 0.000 2.287 32 R HA 0.171 4.511 4.340 0.000 0.000 0.327 32 R C -0.237 175.938 176.300 -0.207 0.000 1.109 32 R CA -0.183 55.882 56.100 -0.059 0.000 1.013 32 R CB 0.665 30.954 30.300 -0.018 0.000 1.126 32 R HN 0.693 nan 8.270 nan 0.000 0.503 33 K N 0.818 121.034 120.400 -0.307 0.000 2.505 33 K HA 0.108 4.428 4.320 0.000 0.000 0.192 33 K C 0.043 176.140 176.600 -0.838 0.000 1.025 33 K CA 0.313 56.190 56.287 -0.684 0.000 1.086 33 K CB 0.630 32.856 32.500 -0.457 0.000 0.840 33 K HN 0.160 nan 8.250 nan 0.000 0.514 34 V N 1.488 121.119 119.914 -0.470 0.000 2.623 34 V HA 0.387 4.507 4.120 0.000 0.000 0.304 34 V C -0.543 175.452 176.094 -0.166 0.000 1.054 34 V CA -0.964 61.151 62.300 -0.308 0.000 0.882 34 V CB 1.868 33.588 31.823 -0.171 0.000 1.002 34 V HN 0.155 nan 8.190 nan 0.000 0.424 35 R N 3.077 123.535 120.500 -0.071 0.000 2.799 35 R HA 0.682 5.022 4.340 0.000 0.000 0.270 35 R C -1.081 175.330 176.300 0.185 0.000 1.010 35 R CA -1.141 54.993 56.100 0.057 0.000 0.916 35 R CB 2.783 33.114 30.300 0.050 0.000 1.228 35 R HN 0.573 nan 8.270 nan 0.000 0.469 36 R N 1.170 121.783 120.500 0.188 0.000 2.368 36 R HA 0.489 4.829 4.340 0.000 0.000 0.302 36 R C -0.407 176.033 176.300 0.234 0.000 1.002 36 R CA -0.451 55.763 56.100 0.190 0.000 0.929 36 R CB 0.845 31.220 30.300 0.125 0.000 1.073 36 R HN 0.304 nan 8.270 nan 0.000 0.464 37 L N 1.727 123.086 121.223 0.226 0.000 2.279 37 L HA 0.378 4.718 4.340 0.000 0.000 0.262 37 L C -0.232 176.756 176.870 0.196 0.000 1.019 37 L CA -1.212 53.742 54.840 0.190 0.000 0.823 37 L CB 0.994 43.162 42.059 0.181 0.000 1.358 37 L HN 0.636 nan 8.230 nan 0.000 0.432 38 Y N 3.735 124.033 120.300 -0.003 0.000 2.951 38 Y HA -0.339 4.211 4.550 0.000 0.000 0.173 38 Y C 0.253 176.156 175.900 0.004 0.000 1.593 38 Y CA 0.368 58.455 58.100 -0.022 0.000 0.902 38 Y CB -0.963 37.469 38.460 -0.046 0.000 1.452 38 Y HN 0.797 nan 8.280 nan 0.000 0.358 39 N N 1.937 120.521 118.700 -0.195 0.000 2.688 39 N HA -0.198 4.542 4.740 0.000 0.000 0.258 39 N C 0.954 176.428 175.510 -0.061 0.000 1.016 39 N CA 1.724 54.667 53.050 -0.178 0.000 0.747 39 N CB -1.298 36.988 38.487 -0.336 0.000 0.895 39 N HN 1.474 nan 8.380 nan 0.000 0.543 40 G N -1.183 107.626 108.800 0.016 0.000 2.320 40 G HA2 -0.377 3.583 3.960 0.000 0.000 0.291 40 G HA3 -0.377 3.583 3.960 0.000 0.000 0.291 40 G C 0.976 175.919 174.900 0.073 0.000 0.994 40 G CA 1.844 46.977 45.100 0.055 0.000 0.760 40 G HN 1.029 nan 8.290 nan 0.000 0.514 41 K N -1.310 119.148 120.400 0.097 0.000 2.374 41 K HA 0.709 5.029 4.320 0.000 0.000 0.196 41 K C 0.712 177.405 176.600 0.156 0.000 1.023 41 K CA 0.938 57.300 56.287 0.125 0.000 1.103 41 K CB 0.746 33.336 32.500 0.150 0.000 0.848 41 K HN 1.728 nan 8.250 nan 0.000 0.528 42 V N 0.497 120.513 119.914 0.170 0.000 2.777 42 V HA 0.572 4.692 4.120 0.000 0.000 0.306 42 V C -1.610 174.595 176.094 0.185 0.000 1.112 42 V CA -1.095 61.313 62.300 0.181 0.000 0.917 42 V CB 1.693 33.648 31.823 0.219 0.000 1.018 42 V HN 0.287 nan 8.190 nan 0.000 0.426 43 L N 5.892 127.207 121.223 0.153 0.000 2.334 43 L HA 0.937 5.277 4.340 0.000 0.000 0.277 43 L C 0.287 177.251 176.870 0.156 0.000 1.075 43 L CA -0.324 54.598 54.840 0.137 0.000 0.804 43 L CB 1.615 43.719 42.059 0.075 0.000 1.174 43 L HN 0.872 nan 8.230 nan 0.000 0.438 44 A N 1.632 124.561 122.820 0.182 0.000 2.408 44 A HA 0.779 5.099 4.320 0.000 0.000 0.295 44 A C -0.350 177.286 177.584 0.087 0.000 1.040 44 A CA -0.339 51.820 52.037 0.203 0.000 0.707 44 A CB 1.629 20.920 19.000 0.484 0.000 1.235 44 A HN 0.772 nan 8.150 nan 0.000 0.418 45 G N 1.042 109.846 108.800 0.006 0.000 2.513 45 G HA2 0.742 4.702 3.960 0.000 0.000 0.317 45 G HA3 0.742 4.702 3.960 0.000 0.000 0.317 45 G C -0.878 173.975 174.900 -0.078 0.000 1.277 45 G CA -0.596 44.399 45.100 -0.175 0.000 0.955 45 G HN 1.117 nan 8.290 nan 0.000 0.484 46 F N 0.588 120.445 119.950 -0.155 0.000 2.556 46 F HA 0.875 5.402 4.527 0.000 0.000 0.314 46 F C 0.088 175.831 175.800 -0.095 0.000 1.106 46 F CA -1.635 56.286 58.000 -0.133 0.000 0.911 46 F CB 1.568 40.461 39.000 -0.177 0.000 1.190 46 F HN 0.679 nan 8.300 nan 0.000 0.448 47 A N 1.788 124.678 122.820 0.115 0.000 2.312 47 A HA 1.034 5.354 4.320 0.000 0.000 0.310 47 A C 0.442 178.073 177.584 0.077 0.000 1.139 47 A CA -0.496 51.575 52.037 0.058 0.000 0.886 47 A CB 0.594 19.594 19.000 -0.000 0.000 1.350 47 A HN 2.353 nan 8.150 nan 0.000 0.479 48 G N -1.572 107.247 108.800 0.031 0.000 2.512 48 G HA2 0.406 4.366 3.960 0.000 0.000 0.210 48 G HA3 0.406 4.366 3.960 0.000 0.000 0.210 48 G C 0.437 175.354 174.900 0.029 0.000 1.295 48 G CA 0.014 45.122 45.100 0.014 0.000 0.934 48 G HN 2.039 nan 8.290 nan 0.000 0.554 49 G N -0.383 108.432 108.800 0.024 0.000 2.406 49 G HA2 0.562 4.522 3.960 0.000 0.000 0.251 49 G HA3 0.562 4.522 3.960 0.000 0.000 0.251 49 G C 1.461 176.413 174.900 0.087 0.000 1.271 49 G CA 1.281 46.400 45.100 0.032 0.000 0.859 49 G HN 2.012 nan 8.290 nan 0.000 0.540 50 T N 1.270 115.886 114.554 0.102 0.000 2.544 50 T HA -0.293 4.057 4.350 0.000 0.000 0.264 50 T C 2.608 177.424 174.700 0.193 0.000 1.096 50 T CA 2.416 64.624 62.100 0.181 0.000 1.181 50 T CB -0.778 68.152 68.868 0.103 0.000 0.864 50 T HN 0.890 nan 8.240 nan 0.000 0.415 51 A N 2.440 125.309 122.820 0.080 0.000 1.859 51 A HA -0.209 4.111 4.320 0.000 0.000 0.217 51 A C 2.200 179.853 177.584 0.115 0.000 1.198 51 A CA 2.417 54.493 52.037 0.065 0.000 0.629 51 A CB -1.383 17.630 19.000 0.021 0.000 0.830 51 A HN 0.611 nan 8.150 nan 0.000 0.446 52 D N -0.282 120.170 120.400 0.086 0.000 2.104 52 D HA -0.062 4.578 4.640 0.000 0.000 0.194 52 D C 2.255 178.597 176.300 0.069 0.000 0.994 52 D CA 1.686 55.735 54.000 0.082 0.000 0.830 52 D CB -0.467 40.368 40.800 0.059 0.000 0.959 52 D HN 0.448 nan 8.370 nan 0.000 0.452 53 A N 0.102 122.957 122.820 0.058 0.000 1.873 53 A HA -0.231 4.089 4.320 0.000 0.000 0.218 53 A C 2.125 179.536 177.584 -0.288 0.000 1.193 53 A CA 1.383 53.387 52.037 -0.054 0.000 0.629 53 A CB -1.151 17.901 19.000 0.087 0.000 0.826 53 A HN 0.184 nan 8.150 nan 0.000 0.447 54 F N 0.551 120.309 119.950 -0.319 0.000 2.075 54 F HA -0.182 4.345 4.527 0.000 0.000 0.297 54 F C 3.104 178.875 175.800 -0.048 0.000 1.113 54 F CA 2.132 59.962 58.000 -0.282 0.000 1.218 54 F CB -0.979 37.938 39.000 -0.138 0.000 0.984 54 F HN 0.396 nan 8.300 nan 0.000 0.472 55 T N -0.397 114.264 114.554 0.177 0.000 2.720 55 T HA -0.225 4.125 4.350 0.000 0.000 0.268 55 T C 2.172 176.949 174.700 0.127 0.000 1.037 55 T CA 1.407 63.591 62.100 0.140 0.000 1.144 55 T CB -0.755 68.184 68.868 0.118 0.000 0.864 55 T HN 0.268 nan 8.240 nan 0.000 0.444 56 L N -0.636 120.660 121.223 0.122 0.000 2.127 56 L HA 0.051 4.391 4.340 0.000 0.000 0.211 56 L C 2.200 179.159 176.870 0.148 0.000 1.089 56 L CA 1.961 56.897 54.840 0.160 0.000 0.757 56 L CB -0.775 41.348 42.059 0.106 0.000 0.899 56 L HN 0.472 nan 8.230 nan 0.000 0.434 57 F N 0.999 120.872 119.950 -0.128 0.000 2.118 57 F HA -0.154 4.373 4.527 0.000 0.000 0.293 57 F C 2.328 178.130 175.800 0.004 0.000 1.102 57 F CA 1.350 59.266 58.000 -0.139 0.000 1.247 57 F CB -0.071 38.621 39.000 -0.514 0.000 1.017 57 F HN 0.008 nan 8.300 nan 0.000 0.475 58 E N 0.372 120.567 120.200 -0.009 0.000 2.209 58 E HA -0.212 4.138 4.350 0.000 0.000 0.196 58 E C 1.947 178.499 176.600 -0.079 0.000 0.993 58 E CA 1.162 57.506 56.400 -0.094 0.000 0.819 58 E CB -0.174 29.570 29.700 0.074 0.000 0.745 58 E HN 0.335 nan 8.360 nan 0.000 0.477 59 L N -0.581 120.644 121.223 0.002 0.000 2.044 59 L HA -0.084 4.256 4.340 0.000 0.000 0.205 59 L C 1.943 178.819 176.870 0.010 0.000 1.075 59 L CA 1.362 56.206 54.840 0.007 0.000 0.747 59 L CB -0.562 41.526 42.059 0.048 0.000 0.903 59 L HN 0.158 nan 8.230 nan 0.000 0.435 60 F N 0.608 120.493 119.950 -0.108 0.000 2.202 60 F HA -0.251 4.276 4.527 0.000 0.000 0.301 60 F C 2.468 178.162 175.800 -0.177 0.000 1.082 60 F CA 1.864 59.795 58.000 -0.115 0.000 1.313 60 F CB -0.117 38.837 39.000 -0.077 0.000 1.024 60 F HN 0.306 nan 8.300 nan 0.000 0.495 61 E N 0.313 120.382 120.200 -0.218 0.000 2.028 61 E HA -0.221 4.129 4.350 0.000 0.000 0.191 61 E C 2.584 179.042 176.600 -0.237 0.000 0.988 61 E CA 1.825 58.044 56.400 -0.303 0.000 0.799 61 E CB -0.249 29.244 29.700 -0.346 0.000 0.755 61 E HN 0.332 nan 8.360 nan 0.000 0.447 62 R N 1.004 121.403 120.500 -0.169 0.000 2.127 62 R HA -0.148 4.192 4.340 0.000 0.000 0.238 62 R C 2.088 178.302 176.300 -0.144 0.000 1.134 62 R CA 1.963 57.992 56.100 -0.118 0.000 0.975 62 R CB -1.057 29.193 30.300 -0.083 0.000 0.865 62 R HN 0.046 nan 8.270 nan 0.000 0.447 63 K N 0.335 120.603 120.400 -0.220 0.000 2.025 63 K HA 0.152 4.472 4.320 0.000 0.000 0.207 63 K C 2.108 178.505 176.600 -0.337 0.000 1.049 63 K CA 1.146 57.265 56.287 -0.280 0.000 0.933 63 K CB -0.374 31.910 32.500 -0.360 0.000 0.714 63 K HN 0.368 nan 8.250 nan 0.000 0.438 64 L N 0.906 121.821 121.223 -0.514 0.000 2.127 64 L HA -0.228 4.112 4.340 0.000 0.000 0.211 64 L C 2.073 178.708 176.870 -0.391 0.000 1.089 64 L CA 1.318 55.825 54.840 -0.554 0.000 0.757 64 L CB -0.370 41.318 42.059 -0.618 0.000 0.899 64 L HN 0.322 nan 8.230 nan 0.000 0.434 65 E N -0.317 119.773 120.200 -0.183 0.000 2.072 65 E HA -0.197 4.153 4.350 0.000 0.000 0.191 65 E C 2.120 178.698 176.600 -0.036 0.000 0.985 65 E CA 1.266 57.648 56.400 -0.029 0.000 0.801 65 E CB -0.164 29.537 29.700 0.001 0.000 0.750 65 E HN 0.525 nan 8.360 nan 0.000 0.452 66 M N -0.061 119.536 119.600 -0.005 0.000 2.557 66 M HA -0.080 4.400 4.480 0.000 0.000 0.259 66 M C 0.305 176.560 176.300 -0.074 0.000 1.086 66 M CA 0.889 56.203 55.300 0.024 0.000 1.096 66 M CB 0.043 32.708 32.600 0.110 0.000 1.424 66 M HN 0.009 nan 8.290 nan 0.000 0.488 67 H N -0.368 118.557 119.070 -0.242 0.000 2.505 67 H HA 0.256 4.812 4.556 0.000 0.000 0.260 67 H C -0.254 174.762 175.328 -0.521 0.000 1.168 67 H CA -0.354 55.527 56.048 -0.278 0.000 0.945 67 H CB -0.217 29.424 29.762 -0.202 0.000 1.800 67 H HN 0.220 nan 8.280 nan 0.000 0.586 68 Q N -0.167 119.399 119.800 -0.390 0.000 2.426 68 Q HA -0.270 4.070 4.340 0.000 0.000 0.254 68 Q C 1.148 176.686 176.000 -0.770 0.000 1.017 68 Q CA 0.862 56.391 55.803 -0.456 0.000 1.083 68 Q CB -1.736 26.713 28.738 -0.481 0.000 1.552 68 Q HN 0.843 nan 8.270 nan 0.000 0.532 69 G N -0.054 108.103 108.800 -1.071 0.000 2.160 69 G HA2 -0.299 3.661 3.960 0.000 0.000 0.251 69 G HA3 -0.299 3.661 3.960 0.000 0.000 0.251 69 G C -0.226 174.410 174.900 -0.441 0.000 1.008 69 G CA 0.283 44.700 45.100 -1.139 0.000 0.724 69 G HN 0.557 nan 8.290 nan 0.000 0.514 70 H N 0.624 119.558 119.070 -0.225 0.000 3.160 70 H HA 0.188 4.744 4.556 0.000 0.000 0.257 70 H C 1.618 176.884 175.328 -0.103 0.000 1.140 70 H CA -0.189 55.798 56.048 -0.101 0.000 1.492 70 H CB 0.897 30.636 29.762 -0.038 0.000 1.529 70 H HN 0.161 nan 8.280 nan 0.000 0.490 71 L N 4.157 125.423 121.223 0.071 0.000 1.956 71 L HA -0.224 4.117 4.340 0.000 0.000 0.216 71 L C 2.066 179.020 176.870 0.140 0.000 1.073 71 L CA 1.613 56.525 54.840 0.120 0.000 0.762 71 L CB -0.508 41.645 42.059 0.156 0.000 0.889 71 L HN 0.497 nan 8.230 nan 0.000 0.433 72 L N 0.502 121.787 121.223 0.103 0.000 1.990 72 L HA -0.295 4.045 4.340 0.000 0.000 0.213 72 L C 2.691 179.600 176.870 0.064 0.000 1.072 72 L CA 2.406 57.293 54.840 0.078 0.000 0.755 72 L CB -0.909 41.174 42.059 0.041 0.000 0.889 72 L HN 0.449 nan 8.230 nan 0.000 0.432 73 K N -0.890 119.543 120.400 0.055 0.000 2.057 73 K HA -0.145 4.175 4.320 0.000 0.000 0.207 73 K C 2.070 178.630 176.600 -0.066 0.000 1.049 73 K CA 1.688 57.995 56.287 0.035 0.000 0.931 73 K CB 0.059 32.630 32.500 0.119 0.000 0.714 73 K HN 0.220 nan 8.250 nan 0.000 0.440 74 S N 0.625 116.249 115.700 -0.128 0.000 2.370 74 S HA -0.175 4.295 4.470 0.000 0.000 0.226 74 S C 1.994 176.553 174.600 -0.069 0.000 1.033 74 S CA 1.214 59.228 58.200 -0.310 0.000 1.011 74 S CB -0.364 62.535 63.200 -0.503 0.000 0.852 74 S HN 0.546 nan 8.310 nan 0.000 0.457 75 A N 1.308 124.229 122.820 0.169 0.000 1.851 75 A HA -0.093 4.227 4.320 0.000 0.000 0.216 75 A C 2.369 180.031 177.584 0.130 0.000 1.195 75 A CA 1.864 54.063 52.037 0.271 0.000 0.622 75 A CB -1.163 17.971 19.000 0.223 0.000 0.831 75 A HN 0.332 nan 8.150 nan 0.000 0.444 76 V N 0.279 120.236 119.914 0.071 0.000 2.282 76 V HA -0.274 3.846 4.120 0.000 0.000 0.249 76 V C 2.634 178.745 176.094 0.029 0.000 1.057 76 V CA 2.294 64.624 62.300 0.050 0.000 1.032 76 V CB -0.869 30.974 31.823 0.033 0.000 0.645 76 V HN 0.522 nan 8.190 nan 0.000 0.447 77 E N -0.209 119.969 120.200 -0.037 0.000 2.070 77 E HA -0.250 4.100 4.350 0.000 0.000 0.197 77 E C 2.102 178.676 176.600 -0.043 0.000 1.004 77 E CA 1.497 57.851 56.400 -0.076 0.000 0.805 77 E CB -0.513 29.033 29.700 -0.256 0.000 0.744 77 E HN 0.468 nan 8.360 nan 0.000 0.451 78 L N 0.595 121.812 121.223 -0.011 0.000 2.056 78 L HA -0.020 4.320 4.340 0.000 0.000 0.207 78 L C 2.148 179.110 176.870 0.153 0.000 1.078 78 L CA 2.067 56.933 54.840 0.044 0.000 0.749 78 L CB -0.953 41.201 42.059 0.159 0.000 0.901 78 L HN 0.029 nan 8.230 nan 0.000 0.433 79 A N -0.380 122.565 122.820 0.208 0.000 1.908 79 A HA -0.251 4.069 4.320 0.000 0.000 0.218 79 A C 2.277 180.003 177.584 0.236 0.000 1.181 79 A CA 1.931 54.144 52.037 0.293 0.000 0.627 79 A CB -0.586 18.516 19.000 0.170 0.000 0.818 79 A HN 0.503 nan 8.150 nan 0.000 0.445 80 K N -0.243 120.225 120.400 0.113 0.000 2.442 80 K HA -0.112 4.208 4.320 0.000 0.000 0.199 80 K C 0.128 176.744 176.600 0.027 0.000 1.044 80 K CA 1.083 57.411 56.287 0.069 0.000 0.941 80 K CB -0.090 32.431 32.500 0.034 0.000 0.759 80 K HN 0.338 nan 8.250 nan 0.000 0.472 81 D N -1.270 119.110 120.400 -0.034 0.000 2.336 81 D HA -0.016 4.624 4.640 0.000 0.000 0.228 81 D C 0.565 176.685 176.300 -0.300 0.000 1.120 81 D CA 0.300 54.185 54.000 -0.191 0.000 0.839 81 D CB 0.180 40.789 40.800 -0.319 0.000 0.932 81 D HN 0.268 nan 8.370 nan 0.000 0.509 82 W N -0.281 121.020 121.300 0.001 0.000 3.792 82 W HA 0.129 4.789 4.660 0.000 0.000 0.217 82 W C 0.671 177.190 176.519 0.001 0.000 1.098 82 W CA -0.229 57.117 57.345 0.001 0.000 1.657 82 W CB 0.081 29.542 29.460 0.001 0.000 0.773 82 W HN -0.151 nan 8.180 nan 0.000 0.836 83 R N 1.479 122.116 120.500 0.227 0.000 4.054 83 R HA 0.079 4.419 4.340 0.000 0.000 0.227 83 R C 0.394 176.740 176.300 0.077 0.000 1.902 83 R CA 0.601 56.779 56.100 0.130 0.000 1.590 83 R CB -0.688 29.673 30.300 0.103 0.000 1.245 83 R HN -0.040 nan 8.270 nan 0.000 0.647 84 T N -5.567 109.026 114.554 0.066 0.000 2.669 84 T HA 0.275 4.625 4.350 0.000 0.000 0.283 84 T C 0.430 175.148 174.700 0.030 0.000 1.019 84 T CA -0.942 61.178 62.100 0.034 0.000 1.039 84 T CB 1.099 69.974 68.868 0.011 0.000 1.374 84 T HN -0.090 nan 8.240 nan 0.000 0.523 85 D N 0.578 120.988 120.400 0.017 0.000 2.077 85 D HA -0.022 4.618 4.640 0.000 0.000 0.193 85 D C 0.718 177.026 176.300 0.013 0.000 0.989 85 D CA 1.021 55.030 54.000 0.014 0.000 0.831 85 D CB -0.079 40.725 40.800 0.007 0.000 0.979 85 D HN 0.231 nan 8.370 nan 0.000 0.449 86 R N 1.608 122.109 120.500 0.001 0.000 2.441 86 R HA 0.467 4.807 4.340 0.000 0.000 0.300 86 R C -0.137 176.155 176.300 -0.014 0.000 1.284 86 R CA -0.323 55.773 56.100 -0.007 0.000 1.069 86 R CB -0.462 29.826 30.300 -0.020 0.000 1.087 86 R HN 0.146 nan 8.270 nan 0.000 0.519 87 A N 2.655 125.484 122.820 0.014 0.000 2.567 87 A HA -0.081 4.239 4.320 0.000 0.000 0.236 87 A C 1.350 178.914 177.584 -0.033 0.000 1.088 87 A CA 0.092 52.152 52.037 0.038 0.000 0.776 87 A CB 0.341 19.393 19.000 0.088 0.000 1.033 87 A HN 0.829 nan 8.150 nan 0.000 0.513 88 L N -0.287 120.885 121.223 -0.085 0.000 2.388 88 L HA 0.323 4.663 4.340 0.000 0.000 0.209 88 L C 0.980 177.836 176.870 -0.024 0.000 1.061 88 L CA 0.885 55.575 54.840 -0.250 0.000 0.834 88 L CB 0.028 41.555 42.059 -0.887 0.000 1.029 88 L HN 0.947 nan 8.230 nan 0.000 0.473 89 R N 0.456 121.081 120.500 0.208 0.000 7.848 89 R HA -0.062 4.278 4.340 0.000 0.000 0.262 89 R C -0.837 175.725 176.300 0.436 0.000 0.798 89 R CA 0.509 56.754 56.100 0.242 0.000 1.929 89 R CB -0.901 29.483 30.300 0.140 0.000 1.273 89 R HN -0.031 nan 8.270 nan 0.000 0.938 90 K N 5.183 125.747 120.400 0.273 0.000 2.453 90 K HA 0.300 4.620 4.320 0.000 0.000 0.280 90 K C 0.033 176.690 176.600 0.095 0.000 1.045 90 K CA 0.531 56.893 56.287 0.126 0.000 1.059 90 K CB 0.194 32.704 32.500 0.017 0.000 0.901 90 K HN 0.377 nan 8.250 nan 0.000 0.475 91 L N 2.198 123.445 121.223 0.040 0.000 2.307 91 L HA 0.296 4.636 4.340 0.000 0.000 0.284 91 L C 0.854 177.701 176.870 -0.038 0.000 1.023 91 L CA -0.630 54.239 54.840 0.048 0.000 0.810 91 L CB 2.067 44.200 42.059 0.123 0.000 1.231 91 L HN 0.836 nan 8.230 nan 0.000 0.423 92 E N 3.610 123.802 120.200 -0.013 0.000 1.979 92 E HA 0.459 4.809 4.350 0.000 0.000 0.285 92 E C -0.949 175.638 176.600 -0.022 0.000 1.188 92 E CA -0.194 56.186 56.400 -0.032 0.000 1.214 92 E CB 0.383 30.071 29.700 -0.020 0.000 1.210 92 E HN 0.667 nan 8.360 nan 0.000 0.477 93 A N 3.558 126.353 122.820 -0.041 0.000 2.599 93 A HA 0.563 4.883 4.320 0.000 0.000 0.294 93 A C -1.076 176.482 177.584 -0.044 0.000 1.055 93 A CA -0.742 51.285 52.037 -0.016 0.000 0.683 93 A CB 1.353 20.364 19.000 0.018 0.000 1.278 93 A HN 0.408 nan 8.150 nan 0.000 0.412 94 M N 1.560 121.148 119.600 -0.019 0.000 2.591 94 M HA 0.632 5.112 4.480 0.000 0.000 0.306 94 M C -1.242 175.057 176.300 -0.001 0.000 1.190 94 M CA -0.478 54.798 55.300 -0.041 0.000 0.889 94 M CB 2.096 34.664 32.600 -0.055 0.000 1.728 94 M HN 0.597 nan 8.290 nan 0.000 0.458 95 L N 2.304 123.504 121.223 -0.039 0.000 2.370 95 L HA 0.658 4.998 4.340 0.000 0.000 0.266 95 L C -1.107 175.714 176.870 -0.081 0.000 1.002 95 L CA -0.799 54.024 54.840 -0.028 0.000 0.818 95 L CB 2.658 44.661 42.059 -0.093 0.000 1.325 95 L HN 0.639 nan 8.230 nan 0.000 0.418 96 I N 3.385 123.919 120.570 -0.060 0.000 2.382 96 I HA 0.397 4.567 4.170 0.000 0.000 0.286 96 I C -0.449 175.625 176.117 -0.073 0.000 1.002 96 I CA -0.782 60.474 61.300 -0.074 0.000 1.135 96 I CB 1.944 39.908 38.000 -0.059 0.000 1.288 96 I HN 0.273 nan 8.210 nan 0.000 0.448 97 V N 3.274 123.123 119.914 -0.108 0.000 2.769 97 V HA 1.039 5.159 4.120 0.000 0.000 0.312 97 V C -0.396 175.702 176.094 0.006 0.000 1.061 97 V CA -0.462 61.795 62.300 -0.073 0.000 0.931 97 V CB 1.716 33.376 31.823 -0.272 0.000 1.010 97 V HN 0.819 nan 8.190 nan 0.000 0.433 98 A N 2.838 125.698 122.820 0.067 0.000 2.589 98 A HA 0.855 5.175 4.320 0.000 0.000 0.296 98 A C -1.369 176.275 177.584 0.101 0.000 1.062 98 A CA -0.126 51.953 52.037 0.071 0.000 0.686 98 A CB 1.879 20.901 19.000 0.037 0.000 1.282 98 A HN 1.362 nan 8.150 nan 0.000 0.404 99 D N 0.274 120.731 120.400 0.094 0.000 2.732 99 D HA 0.608 5.248 4.640 0.000 0.000 0.292 99 D C 0.991 177.335 176.300 0.075 0.000 1.135 99 D CA 0.270 54.330 54.000 0.099 0.000 1.071 99 D CB 0.280 41.150 40.800 0.116 0.000 1.457 99 D HN 0.633 nan 8.370 nan 0.000 0.547 100 E N -0.349 119.896 120.200 0.074 0.000 2.108 100 E HA -0.244 4.106 4.350 0.000 0.000 0.203 100 E C 2.074 178.704 176.600 0.049 0.000 1.022 100 E CA 3.725 60.160 56.400 0.058 0.000 0.823 100 E CB -1.467 28.268 29.700 0.059 0.000 0.744 100 E HN 0.761 nan 8.360 nan 0.000 0.456 101 K N 0.026 120.458 120.400 0.053 0.000 2.067 101 K HA 0.152 4.472 4.320 0.000 0.000 0.203 101 K C 1.407 178.029 176.600 0.037 0.000 1.048 101 K CA 1.189 57.501 56.287 0.042 0.000 0.954 101 K CB 0.292 32.817 32.500 0.041 0.000 0.737 101 K HN 0.413 nan 8.250 nan 0.000 0.444 102 E N -0.479 119.749 120.200 0.047 0.000 2.320 102 E HA 0.576 4.926 4.350 0.000 0.000 0.264 102 E C -1.291 175.333 176.600 0.040 0.000 0.923 102 E CA -0.742 55.682 56.400 0.040 0.000 0.796 102 E CB 2.116 31.843 29.700 0.044 0.000 1.262 102 E HN 0.216 nan 8.360 nan 0.000 0.428 103 S N 0.921 116.636 115.700 0.025 0.000 2.532 103 S HA 0.672 5.142 4.470 0.000 0.000 0.299 103 S C -1.102 173.500 174.600 0.003 0.000 1.105 103 S CA -0.568 57.640 58.200 0.013 0.000 1.018 103 S CB 1.107 64.308 63.200 0.002 0.000 1.021 103 S HN 0.249 nan 8.310 nan 0.000 0.483 104 L N 2.552 123.768 121.223 -0.011 0.000 2.469 104 L HA 0.659 4.999 4.340 0.000 0.000 0.256 104 L C -1.277 175.556 176.870 -0.061 0.000 1.006 104 L CA -0.516 54.308 54.840 -0.026 0.000 0.832 104 L CB 2.031 44.083 42.059 -0.011 0.000 1.421 104 L HN 0.761 nan 8.230 nan 0.000 0.410 105 I N 3.104 123.636 120.570 -0.063 0.000 2.439 105 I HA 0.547 4.717 4.170 0.000 0.000 0.285 105 I C -1.363 174.701 176.117 -0.088 0.000 1.021 105 I CA -0.341 60.911 61.300 -0.080 0.000 1.091 105 I CB 1.002 38.963 38.000 -0.065 0.000 1.242 105 I HN 0.476 nan 8.210 nan 0.000 0.439 106 I N 6.789 127.286 120.570 -0.122 0.000 2.412 106 I HA 0.400 4.570 4.170 0.000 0.000 0.296 106 I C 0.390 176.433 176.117 -0.123 0.000 0.987 106 I CA -0.400 60.831 61.300 -0.115 0.000 1.180 106 I CB 2.245 40.150 38.000 -0.157 0.000 1.340 106 I HN 0.590 nan 8.210 nan 0.000 0.455 107 T N 0.860 115.321 114.554 -0.155 0.000 2.940 107 T HA 0.423 4.773 4.350 0.000 0.000 0.288 107 T C 0.906 175.356 174.700 -0.416 0.000 1.045 107 T CA -0.523 61.445 62.100 -0.219 0.000 1.018 107 T CB 1.736 70.478 68.868 -0.209 0.000 1.151 107 T HN 0.692 nan 8.240 nan 0.000 0.529 108 G N 0.009 108.544 108.800 -0.441 0.000 2.956 108 G HA2 0.210 4.170 3.960 0.000 0.000 0.207 108 G HA3 0.210 4.170 3.960 0.000 0.000 0.207 108 G C 1.043 175.187 174.900 -1.259 0.000 1.162 108 G CA 0.353 45.033 45.100 -0.700 0.000 0.796 108 G HN 0.948 nan 8.290 nan 0.000 0.527 109 I N -3.635 116.275 120.570 -1.100 0.000 4.050 109 I HA 0.483 4.653 4.170 0.000 0.000 0.327 109 I C 0.760 176.363 176.117 -0.857 0.000 1.473 109 I CA -0.268 60.418 61.300 -1.023 0.000 1.124 109 I CB 0.129 37.867 38.000 -0.436 0.000 1.129 109 I HN 0.035 nan 8.210 nan 0.000 0.428 110 G N 3.565 111.800 108.800 -0.942 0.000 3.341 110 G HA2 -0.036 3.924 3.960 0.000 0.000 0.374 110 G HA3 -0.036 3.924 3.960 0.000 0.000 0.374 110 G C -1.011 173.852 174.900 -0.062 0.000 0.885 110 G CA 0.144 45.149 45.100 -0.160 0.000 0.740 110 G HN 0.979 nan 8.290 nan 0.000 0.390 111 D N -1.253 119.120 120.400 -0.045 0.000 2.145 111 D HA 0.369 5.009 4.640 0.000 0.000 0.157 111 D C -0.181 176.101 176.300 -0.030 0.000 1.106 111 D CA -0.046 53.937 54.000 -0.028 0.000 0.890 111 D CB 0.076 40.841 40.800 -0.059 0.000 3.058 111 D HN 1.551 nan 8.370 nan 0.000 0.495 112 V N -0.355 119.558 119.914 -0.001 0.000 2.567 112 V HA 0.901 5.021 4.120 0.000 0.000 0.289 112 V C -0.481 175.604 176.094 -0.016 0.000 1.049 112 V CA -0.386 61.910 62.300 -0.006 0.000 0.969 112 V CB 1.579 33.416 31.823 0.023 0.000 0.995 112 V HN 0.495 nan 8.190 nan 0.000 0.471 113 V N 4.951 124.849 119.914 -0.027 0.000 2.656 113 V HA 0.505 4.625 4.120 0.000 0.000 0.307 113 V C -0.134 175.947 176.094 -0.022 0.000 1.051 113 V CA -0.563 61.721 62.300 -0.026 0.000 0.893 113 V CB 1.627 33.427 31.823 -0.037 0.000 0.999 113 V HN 1.047 nan 8.190 nan 0.000 0.426 114 Q N 3.388 123.179 119.800 -0.015 0.000 2.214 114 Q HA 0.481 4.821 4.340 0.000 0.000 0.251 114 Q C -2.364 173.627 176.000 -0.016 0.000 0.936 114 Q CA -1.670 54.126 55.803 -0.012 0.000 0.894 114 Q CB 1.817 30.551 28.738 -0.005 0.000 1.252 114 Q HN 0.514 nan 8.270 nan 0.000 0.448 115 P HA 0.008 nan 4.420 nan 0.000 0.274 115 P C -0.589 176.703 177.300 -0.014 0.000 1.260 115 P CA -0.188 62.901 63.100 -0.017 0.000 0.793 115 P CB 0.663 32.354 31.700 -0.016 0.000 1.048 116 E N -0.453 119.738 120.200 -0.015 0.000 2.359 116 E HA 0.199 4.549 4.350 0.000 0.000 0.255 116 E C 1.871 178.465 176.600 -0.010 0.000 1.191 116 E CA -0.070 56.322 56.400 -0.012 0.000 0.952 116 E CB 0.172 29.864 29.700 -0.013 0.000 1.152 116 E HN 0.488 nan 8.360 nan 0.000 0.496 117 E N 1.264 121.459 120.200 -0.008 0.000 2.095 117 E HA -0.339 4.011 4.350 0.000 0.000 0.212 117 E C 1.385 177.981 176.600 -0.006 0.000 1.044 117 E CA 2.618 59.015 56.400 -0.006 0.000 0.857 117 E CB -1.586 28.111 29.700 -0.005 0.000 0.764 117 E HN 0.776 nan 8.360 nan 0.000 0.462 118 D N -1.232 119.164 120.400 -0.007 0.000 2.397 118 D HA -0.102 4.538 4.640 0.000 0.000 0.219 118 D C 1.119 177.414 176.300 -0.009 0.000 0.975 118 D CA 1.174 55.170 54.000 -0.008 0.000 0.940 118 D CB -0.184 40.610 40.800 -0.009 0.000 0.884 118 D HN 0.395 nan 8.370 nan 0.000 0.505 119 Q N -1.336 118.458 119.800 -0.009 0.000 2.494 119 Q HA -0.156 4.184 4.340 0.000 0.000 0.272 119 Q C -1.100 174.891 176.000 -0.015 0.000 1.145 119 Q CA 0.576 56.373 55.803 -0.010 0.000 0.943 119 Q CB -1.638 27.097 28.738 -0.005 0.000 1.338 119 Q HN 0.684 nan 8.270 nan 0.000 0.492 120 I N 0.725 121.284 120.570 -0.020 0.000 2.377 120 I HA 0.461 4.631 4.170 0.000 0.000 0.293 120 I C 0.078 176.175 176.117 -0.032 0.000 0.987 120 I CA -0.814 60.469 61.300 -0.027 0.000 1.185 120 I CB 1.185 39.169 38.000 -0.026 0.000 1.341 120 I HN 0.021 nan 8.210 nan 0.000 0.455 121 L N 5.765 126.964 121.223 -0.039 0.000 2.408 121 L HA 0.878 5.218 4.340 0.000 0.000 0.268 121 L C -0.607 176.231 176.870 -0.055 0.000 0.986 121 L CA -0.560 54.253 54.840 -0.045 0.000 0.820 121 L CB 2.160 44.192 42.059 -0.044 0.000 1.303 121 L HN 0.714 nan 8.230 nan 0.000 0.411 122 A N 3.650 126.435 122.820 -0.058 0.000 2.574 122 A HA 0.932 5.252 4.320 0.000 0.000 0.297 122 A C -1.182 176.362 177.584 -0.068 0.000 1.062 122 A CA -0.464 51.534 52.037 -0.065 0.000 0.686 122 A CB 1.974 20.935 19.000 -0.065 0.000 1.285 122 A HN 0.720 nan 8.150 nan 0.000 0.403 123 I N -1.676 118.854 120.570 -0.066 0.000 3.191 123 I HA 0.972 5.142 4.170 0.000 0.000 0.313 123 I C 0.198 176.281 176.117 -0.055 0.000 1.193 123 I CA -0.525 60.737 61.300 -0.063 0.000 0.968 123 I CB 2.114 40.081 38.000 -0.055 0.000 1.262 123 I HN 2.117 nan 8.210 nan 0.000 0.456 124 G N 1.864 110.634 108.800 -0.049 0.000 2.619 124 G HA2 -0.087 3.873 3.960 0.000 0.000 0.686 124 G HA3 -0.087 3.873 3.960 0.000 0.000 0.686 124 G C 0.246 175.127 174.900 -0.032 0.000 1.256 124 G CA -0.117 44.965 45.100 -0.030 0.000 0.826 124 G HN 1.474 nan 8.290 nan 0.000 0.619 125 S N -0.804 114.903 115.700 0.010 0.000 2.402 125 S HA 0.038 4.508 4.470 0.000 0.000 0.233 125 S C 2.185 176.791 174.600 0.010 0.000 1.030 125 S CA 2.140 60.367 58.200 0.045 0.000 1.003 125 S CB -0.149 63.158 63.200 0.177 0.000 0.813 125 S HN 2.184 nan 8.310 nan 0.000 0.477 126 G N 0.270 109.106 108.800 0.059 0.000 3.448 126 G HA2 0.483 4.443 3.960 0.000 0.000 0.261 126 G HA3 0.483 4.443 3.960 0.000 0.000 0.261 126 G C 0.944 175.809 174.900 -0.058 0.000 1.173 126 G CA 0.112 45.272 45.100 0.099 0.000 0.835 126 G HN 0.555 nan 8.290 nan 0.000 0.534 127 G N 1.846 110.560 108.800 -0.144 0.000 2.511 127 G HA2 -0.260 3.700 3.960 0.000 0.000 0.216 127 G HA3 -0.260 3.700 3.960 0.000 0.000 0.216 127 G C 1.642 176.439 174.900 -0.172 0.000 1.218 127 G CA 0.823 45.843 45.100 -0.133 0.000 0.788 127 G HN 0.402 nan 8.290 nan 0.000 0.560 128 N N 0.153 118.677 118.700 -0.293 0.000 2.272 128 N HA -0.115 4.625 4.740 0.000 0.000 0.185 128 N C 1.875 177.298 175.510 -0.146 0.000 1.014 128 N CA 1.076 53.979 53.050 -0.245 0.000 0.870 128 N CB -0.414 37.894 38.487 -0.298 0.000 0.975 128 N HN 0.619 nan 8.380 nan 0.000 0.433 129 Y N 1.276 121.573 120.300 -0.006 0.000 2.089 129 Y HA -0.149 4.401 4.550 0.000 0.000 0.282 129 Y C 2.686 178.575 175.900 -0.017 0.000 1.139 129 Y CA 0.809 58.905 58.100 -0.006 0.000 1.123 129 Y CB -0.345 38.117 38.460 0.002 0.000 0.980 129 Y HN 0.039 nan 8.280 nan 0.000 0.493 130 A N 0.125 123.015 122.820 0.117 0.000 1.940 130 A HA -0.226 4.094 4.320 0.000 0.000 0.219 130 A C 2.142 179.726 177.584 -0.001 0.000 1.176 130 A CA 1.771 53.826 52.037 0.029 0.000 0.631 130 A CB -1.015 17.974 19.000 -0.018 0.000 0.814 130 A HN 0.487 nan 8.150 nan 0.000 0.446 131 L N -0.153 121.061 121.223 -0.014 0.000 2.017 131 L HA -0.104 4.236 4.340 0.000 0.000 0.208 131 L C 2.520 179.388 176.870 -0.004 0.000 1.073 131 L CA 2.639 57.464 54.840 -0.024 0.000 0.745 131 L CB -0.714 41.319 42.059 -0.044 0.000 0.894 131 L HN 0.282 nan 8.230 nan 0.000 0.432 132 S N 0.028 115.739 115.700 0.020 0.000 2.348 132 S HA -0.178 4.292 4.470 0.000 0.000 0.221 132 S C 2.112 176.727 174.600 0.025 0.000 1.033 132 S CA 1.261 59.480 58.200 0.032 0.000 1.010 132 S CB -0.828 62.413 63.200 0.068 0.000 0.891 132 S HN 0.687 nan 8.310 nan 0.000 0.442 133 A N 1.746 124.587 122.820 0.034 0.000 1.892 133 A HA -0.041 4.279 4.320 0.000 0.000 0.218 133 A C 2.374 179.959 177.584 0.001 0.000 1.188 133 A CA 2.038 54.086 52.037 0.018 0.000 0.631 133 A CB -1.266 17.745 19.000 0.018 0.000 0.822 133 A HN 0.540 nan 8.150 nan 0.000 0.447 134 A N -0.392 122.424 122.820 -0.008 0.000 1.877 134 A HA -0.186 4.134 4.320 0.000 0.000 0.216 134 A C 2.263 179.839 177.584 -0.012 0.000 1.186 134 A CA 1.554 53.580 52.037 -0.019 0.000 0.620 134 A CB -0.537 18.444 19.000 -0.031 0.000 0.822 134 A HN 0.540 nan 8.150 nan 0.000 0.443 135 R N -0.542 119.953 120.500 -0.009 0.000 2.083 135 R HA -0.163 4.177 4.340 0.000 0.000 0.237 135 R C 2.531 178.830 176.300 -0.003 0.000 1.137 135 R CA 1.351 57.447 56.100 -0.007 0.000 0.951 135 R CB -0.734 29.563 30.300 -0.005 0.000 0.851 135 R HN 0.532 nan 8.270 nan 0.000 0.434 136 A N 1.434 124.254 122.820 0.001 0.000 1.873 136 A HA -0.199 4.121 4.320 0.000 0.000 0.218 136 A C 2.145 179.729 177.584 0.000 0.000 1.193 136 A CA 1.520 53.558 52.037 0.002 0.000 0.629 136 A CB -0.545 18.458 19.000 0.005 0.000 0.826 136 A HN 0.113 nan 8.150 nan 0.000 0.447 137 L N -0.603 120.619 121.223 -0.001 0.000 2.093 137 L HA -0.104 4.236 4.340 0.000 0.000 0.208 137 L C 2.551 179.420 176.870 -0.002 0.000 1.085 137 L CA 1.279 56.118 54.840 -0.002 0.000 0.755 137 L CB -0.816 41.241 42.059 -0.004 0.000 0.904 137 L HN 0.207 nan 8.230 nan 0.000 0.435 138 V N -0.678 119.233 119.914 -0.004 0.000 2.427 138 V HA -0.229 3.891 4.120 0.000 0.000 0.248 138 V C 2.220 178.313 176.094 -0.001 0.000 1.051 138 V CA 1.478 63.776 62.300 -0.003 0.000 1.048 138 V CB -0.481 31.339 31.823 -0.006 0.000 0.666 138 V HN 0.494 nan 8.190 nan 0.000 0.456 139 E N 0.073 120.272 120.200 -0.001 0.000 2.371 139 E HA -0.019 4.331 4.350 0.000 0.000 0.194 139 E C 0.949 177.549 176.600 0.001 0.000 1.012 139 E CA 0.514 56.914 56.400 -0.001 0.000 0.860 139 E CB 0.040 29.740 29.700 -0.001 0.000 0.811 139 E HN 0.579 nan 8.360 nan 0.000 0.502 140 N N 0.434 119.134 118.700 0.001 0.000 2.194 140 N HA 0.031 4.771 4.740 0.000 0.000 0.231 140 N C -0.239 175.273 175.510 0.003 0.000 1.247 140 N CA 0.326 53.377 53.050 0.002 0.000 0.884 140 N CB 1.580 40.068 38.487 0.002 0.000 1.146 140 N HN 0.092 nan 8.380 nan 0.000 0.516 141 T N -2.541 112.015 114.554 0.003 0.000 2.762 141 T HA 0.347 4.697 4.350 0.000 0.000 0.301 141 T C -0.391 174.312 174.700 0.005 0.000 1.299 141 T CA -0.460 61.642 62.100 0.004 0.000 1.005 141 T CB 2.258 71.129 68.868 0.005 0.000 1.377 141 T HN -0.289 nan 8.240 nan 0.000 0.504 142 E N 0.648 120.851 120.200 0.006 0.000 2.501 142 E HA 0.320 4.670 4.350 0.000 0.000 0.200 142 E C 0.328 176.933 176.600 0.009 0.000 1.016 142 E CA -0.267 56.136 56.400 0.006 0.000 0.921 142 E CB -0.033 29.670 29.700 0.006 0.000 1.034 142 E HN 0.567 nan 8.360 nan 0.000 0.468 143 L N 2.249 123.478 121.223 0.010 0.000 2.543 143 L HA -0.063 4.277 4.340 0.000 0.000 0.285 143 L C 1.234 178.115 176.870 0.019 0.000 1.236 143 L CA 0.143 54.992 54.840 0.015 0.000 0.871 143 L CB 0.172 42.239 42.059 0.014 0.000 1.121 143 L HN 0.066 nan 8.230 nan 0.000 0.501 144 S N 2.519 118.235 115.700 0.028 0.000 2.596 144 S HA 0.226 4.696 4.470 0.000 0.000 0.260 144 S C 1.160 175.787 174.600 0.044 0.000 1.336 144 S CA -0.158 58.064 58.200 0.037 0.000 0.993 144 S CB 1.271 64.499 63.200 0.047 0.000 0.923 144 S HN 0.696 nan 8.310 nan 0.000 0.567 145 A N 0.653 123.500 122.820 0.046 0.000 1.858 145 A HA -0.105 4.215 4.320 0.000 0.000 0.216 145 A C 2.126 179.732 177.584 0.036 0.000 1.190 145 A CA 2.174 54.228 52.037 0.028 0.000 0.617 145 A CB -1.970 17.045 19.000 0.024 0.000 0.827 145 A HN 1.133 nan 8.150 nan 0.000 0.443 146 H N -0.063 118.996 119.070 -0.018 0.000 2.289 146 H HA -0.199 4.357 4.556 0.000 0.000 0.294 146 H C 2.058 177.368 175.328 -0.030 0.000 1.095 146 H CA 2.357 58.391 56.048 -0.022 0.000 1.256 146 H CB -0.053 29.704 29.762 -0.010 0.000 1.359 146 H HN 0.665 nan 8.280 nan 0.000 0.487 147 E N 0.216 120.534 120.200 0.196 0.000 2.038 147 E HA -0.185 4.165 4.350 0.000 0.000 0.195 147 E C 2.433 179.048 176.600 0.024 0.000 1.000 147 E CA 1.525 57.996 56.400 0.119 0.000 0.803 147 E CB -0.111 29.636 29.700 0.077 0.000 0.750 147 E HN 0.584 nan 8.360 nan 0.000 0.448 148 I N 1.115 121.686 120.570 0.002 0.000 2.264 148 I HA -0.271 3.899 4.170 0.000 0.000 0.248 148 I C 2.463 178.532 176.117 -0.079 0.000 1.111 148 I CA 0.822 62.104 61.300 -0.029 0.000 1.382 148 I CB -0.471 37.515 38.000 -0.024 0.000 1.060 148 I HN 0.001 nan 8.210 nan 0.000 0.418 149 V N 1.240 121.082 119.914 -0.119 0.000 2.223 149 V HA -0.316 3.804 4.120 0.000 0.000 0.244 149 V C 2.629 178.562 176.094 -0.267 0.000 1.045 149 V CA 2.434 64.616 62.300 -0.197 0.000 1.000 149 V CB -0.691 30.982 31.823 -0.250 0.000 0.635 149 V HN 0.503 nan 8.190 nan 0.000 0.445 150 E N 0.784 120.827 120.200 -0.261 0.000 2.065 150 E HA -0.320 4.030 4.350 0.000 0.000 0.201 150 E C 2.060 178.547 176.600 -0.188 0.000 1.016 150 E CA 2.356 58.608 56.400 -0.248 0.000 0.818 150 E CB -0.412 29.268 29.700 -0.032 0.000 0.749 150 E HN 0.493 nan 8.360 nan 0.000 0.453 151 K N -0.199 120.151 120.400 -0.084 0.000 2.002 151 K HA -0.060 4.260 4.320 0.000 0.000 0.209 151 K C 2.398 178.961 176.600 -0.061 0.000 1.048 151 K CA 1.750 58.015 56.287 -0.037 0.000 0.930 151 K CB -0.276 32.217 32.500 -0.011 0.000 0.714 151 K HN 0.093 nan 8.250 nan 0.000 0.438 152 S N 1.028 116.673 115.700 -0.091 0.000 2.370 152 S HA -0.143 4.327 4.470 0.000 0.000 0.226 152 S C 1.843 176.380 174.600 -0.106 0.000 1.033 152 S CA 1.138 59.293 58.200 -0.075 0.000 1.011 152 S CB -0.344 62.811 63.200 -0.076 0.000 0.852 152 S HN 0.186 nan 8.310 nan 0.000 0.457 153 L N 0.992 122.055 121.223 -0.268 0.000 1.997 153 L HA -0.249 4.091 4.340 0.000 0.000 0.216 153 L C 2.833 179.654 176.870 -0.081 0.000 1.074 153 L CA 1.790 56.387 54.840 -0.406 0.000 0.763 153 L CB -0.421 40.876 42.059 -1.271 0.000 0.890 153 L HN 0.283 nan 8.230 nan 0.000 0.434 154 R N 0.339 120.872 120.500 0.055 0.000 2.073 154 R HA -0.175 4.165 4.340 0.000 0.000 0.234 154 R C 2.314 178.701 176.300 0.144 0.000 1.134 154 R CA 1.627 57.924 56.100 0.327 0.000 0.952 154 R CB -0.294 30.182 30.300 0.294 0.000 0.850 154 R HN 0.315 nan 8.270 nan 0.000 0.433 155 I N 0.575 121.186 120.570 0.069 0.000 2.315 155 I HA -0.296 3.874 4.170 0.000 0.000 0.251 155 I C 2.359 178.494 176.117 0.031 0.000 1.125 155 I CA 1.423 62.743 61.300 0.035 0.000 1.392 155 I CB -0.310 37.703 38.000 0.021 0.000 1.065 155 I HN 0.340 nan 8.210 nan 0.000 0.424 156 A N 0.504 123.370 122.820 0.076 0.000 1.943 156 A HA 0.101 4.421 4.320 0.000 0.000 0.213 156 A C 2.418 180.071 177.584 0.115 0.000 1.181 156 A CA 1.058 53.170 52.037 0.126 0.000 0.653 156 A CB -1.037 18.075 19.000 0.187 0.000 0.833 156 A HN 0.405 nan 8.150 nan 0.000 0.451 157 G N -0.033 108.855 108.800 0.146 0.000 2.448 157 G HA2 -0.202 3.758 3.960 0.000 0.000 0.219 157 G HA3 -0.202 3.758 3.960 0.000 0.000 0.219 157 G C 0.911 175.843 174.900 0.052 0.000 1.127 157 G CA 1.219 46.401 45.100 0.137 0.000 0.766 157 G HN 0.430 nan 8.290 nan 0.000 0.552 158 D N -0.003 120.412 120.400 0.025 0.000 2.317 158 D HA 0.050 4.690 4.640 0.000 0.000 0.211 158 D C 2.315 178.564 176.300 -0.084 0.000 0.966 158 D CA 0.372 54.357 54.000 -0.025 0.000 0.876 158 D CB 0.209 40.996 40.800 -0.020 0.000 0.927 158 D HN 0.445 nan 8.370 nan 0.000 0.519 159 I N -0.822 119.668 120.570 -0.132 0.000 3.445 159 I HA 0.054 4.224 4.170 0.000 0.000 0.288 159 I C 0.822 176.829 176.117 -0.184 0.000 1.198 159 I CA -0.050 61.092 61.300 -0.263 0.000 1.417 159 I CB 0.600 38.234 38.000 -0.610 0.000 1.205 159 I HN -0.089 nan 8.210 nan 0.000 0.448 160 C N 2.974 122.249 119.300 -0.040 0.000 2.415 160 C HA 0.240 4.700 4.460 0.000 0.000 0.369 160 C C 2.040 177.012 174.990 -0.030 0.000 1.279 160 C CA -0.706 58.353 59.018 0.067 0.000 1.886 160 C CB 0.365 28.249 27.740 0.240 0.000 2.468 160 C HN 0.381 nan 8.230 nan 0.000 0.553 161 V N 3.699 123.498 119.914 -0.191 0.000 3.510 161 V HA 0.134 4.254 4.120 0.000 0.000 0.270 161 V C 0.889 176.764 176.094 -0.364 0.000 1.201 161 V CA 1.325 63.423 62.300 -0.335 0.000 1.166 161 V CB -1.002 30.507 31.823 -0.524 0.000 0.825 161 V HN 0.808 nan 8.190 nan 0.000 0.484 162 F N 0.457 120.435 119.950 0.047 0.000 2.682 162 F HA 0.414 4.941 4.527 0.000 0.000 0.308 162 F C 0.985 176.812 175.800 0.045 0.000 1.093 162 F CA -0.323 57.702 58.000 0.042 0.000 1.244 162 F CB 0.165 39.191 39.000 0.044 0.000 1.052 162 F HN 0.058 nan 8.300 nan 0.000 0.573 163 T N 1.956 116.631 114.554 0.201 0.000 2.779 163 T HA 0.327 4.677 4.350 0.000 0.000 0.280 163 T C 0.012 174.775 174.700 0.104 0.000 0.987 163 T CA -0.818 61.377 62.100 0.157 0.000 0.966 163 T CB 1.412 70.383 68.868 0.171 0.000 0.933 163 T HN 0.226 nan 8.240 nan 0.000 0.442 164 N N 0.414 119.162 118.700 0.080 0.000 2.776 164 N HA 0.368 5.108 4.740 0.000 0.000 0.319 164 N C 0.693 176.171 175.510 -0.052 0.000 1.316 164 N CA -0.842 52.212 53.050 0.006 0.000 0.890 164 N CB 0.915 39.388 38.487 -0.023 0.000 1.165 164 N HN 0.476 nan 8.380 nan 0.000 0.596 165 T N -4.149 110.262 114.554 -0.239 0.000 3.054 165 T HA 0.090 4.440 4.350 0.000 0.000 0.255 165 T C 0.446 174.470 174.700 -1.125 0.000 1.035 165 T CA -0.311 61.383 62.100 -0.676 0.000 0.941 165 T CB -0.474 68.139 68.868 -0.424 0.000 1.026 165 T HN 0.417 nan 8.240 nan 0.000 0.533 166 N N 1.899 120.279 118.700 -0.533 0.000 2.406 166 N HA 0.188 4.928 4.740 0.000 0.000 0.269 166 N C -0.993 174.373 175.510 -0.240 0.000 1.210 166 N CA -0.312 52.518 53.050 -0.366 0.000 0.966 166 N CB -0.344 38.049 38.487 -0.157 0.000 1.293 166 N HN 0.398 nan 8.380 nan 0.000 0.491 167 F N 0.627 120.568 119.950 -0.014 0.000 2.380 167 F HA 0.339 4.866 4.527 0.000 0.000 0.321 167 F C 1.064 176.845 175.800 -0.032 0.000 1.103 167 F CA -0.706 57.277 58.000 -0.029 0.000 1.067 167 F CB 1.331 40.313 39.000 -0.030 0.000 1.265 167 F HN 0.076 nan 8.300 nan 0.000 0.517 168 T N 2.913 117.572 114.554 0.175 0.000 3.078 168 T HA 0.471 4.821 4.350 0.000 0.000 0.328 168 T C -0.604 174.101 174.700 0.008 0.000 0.987 168 T CA -0.394 61.743 62.100 0.062 0.000 1.049 168 T CB 0.457 69.329 68.868 0.005 0.000 1.011 168 T HN 0.284 nan 8.240 nan 0.000 0.463 169 I N 2.576 123.149 120.570 0.004 0.000 2.441 169 I HA 0.509 4.679 4.170 0.000 0.000 0.295 169 I C -0.186 175.917 176.117 -0.024 0.000 0.994 169 I CA -0.914 60.343 61.300 -0.072 0.000 1.144 169 I CB 1.771 39.654 38.000 -0.195 0.000 1.314 169 I HN 0.340 nan 8.210 nan 0.000 0.445 170 E N 5.972 126.150 120.200 -0.037 0.000 2.234 170 E HA 0.377 4.727 4.350 0.000 0.000 0.266 170 E C -1.145 175.463 176.600 0.012 0.000 0.877 170 E CA -0.555 55.851 56.400 0.011 0.000 0.758 170 E CB 2.590 32.299 29.700 0.016 0.000 1.170 170 E HN 0.647 nan 8.360 nan 0.000 0.415 171 E N 2.268 122.501 120.200 0.054 0.000 2.281 171 E HA 0.619 4.969 4.350 0.000 0.000 0.262 171 E C -0.554 176.081 176.600 0.058 0.000 0.933 171 E CA -0.962 55.474 56.400 0.060 0.000 0.809 171 E CB 1.778 31.547 29.700 0.116 0.000 1.242 171 E HN 0.201 nan 8.360 nan 0.000 0.418 172 L N 2.220 123.475 121.223 0.052 0.000 2.318 172 L HA 0.396 4.736 4.340 0.000 0.000 0.277 172 L C -2.242 174.656 176.870 0.048 0.000 1.008 172 L CA -1.960 52.911 54.840 0.052 0.000 0.846 172 L CB 1.451 43.542 42.059 0.054 0.000 1.220 172 L HN 0.436 nan 8.230 nan 0.000 0.423 173 P HA 0.000 nan 4.420 nan 0.000 0.216 173 P CA 0.000 63.123 63.100 0.038 0.000 0.800 173 P CB 0.000 31.720 31.700 0.034 0.000 0.726