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_J 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 0.000 174.719 174.700 0.032 0.000 1.109 1 T CA 0.000 62.137 62.100 0.062 0.000 1.349 1 T CB 0.000 68.887 68.868 0.032 0.000 0.612 2 T N 1.724 116.277 114.554 -0.001 0.000 3.109 2 T HA 0.649 4.999 4.350 -0.000 0.000 0.311 2 T C -1.056 173.581 174.700 -0.106 0.000 1.011 2 T CA -0.467 61.606 62.100 -0.044 0.000 1.026 2 T CB 0.531 69.385 68.868 -0.023 0.000 1.047 2 T HN 0.504 nan 8.240 nan 0.000 0.448 3 I N 3.050 123.552 120.570 -0.114 0.000 2.499 3 I HA 0.702 4.872 4.170 -0.000 0.000 0.288 3 I C -0.852 175.189 176.117 -0.127 0.000 1.048 3 I CA -1.143 60.072 61.300 -0.143 0.000 1.062 3 I CB 2.128 40.042 38.000 -0.143 0.000 1.238 3 I HN 0.308 nan 8.210 nan 0.000 0.426 4 V N 5.010 124.838 119.914 -0.144 0.000 2.925 4 V HA 0.706 4.826 4.120 -0.000 0.000 0.311 4 V C -1.131 174.895 176.094 -0.114 0.000 1.104 4 V CA -0.138 62.091 62.300 -0.118 0.000 0.954 4 V CB 2.485 34.238 31.823 -0.117 0.000 1.022 4 V HN 0.743 nan 8.190 nan 0.000 0.427 5 S N 4.287 119.936 115.700 -0.085 0.000 2.677 5 S HA 0.805 5.275 4.470 -0.000 0.000 0.283 5 S C -1.411 173.159 174.600 -0.050 0.000 1.159 5 S CA -0.416 57.742 58.200 -0.070 0.000 1.001 5 S CB 1.501 64.666 63.200 -0.058 0.000 1.032 5 S HN 0.806 nan 8.310 nan 0.000 0.487 6 V N 5.092 124.979 119.914 -0.045 0.000 2.815 6 V HA 0.753 4.873 4.120 -0.000 0.000 0.314 6 V C -0.085 176.002 176.094 -0.011 0.000 1.064 6 V CA -0.918 61.366 62.300 -0.026 0.000 0.952 6 V CB 2.010 33.818 31.823 -0.025 0.000 1.020 6 V HN 0.882 nan 8.190 nan 0.000 0.439 7 R N 3.947 124.445 120.500 -0.003 0.000 2.533 7 R HA 0.765 5.105 4.340 -0.000 0.000 0.288 7 R C -1.287 175.019 176.300 0.009 0.000 1.039 7 R CA -0.719 55.385 56.100 0.007 0.000 0.909 7 R CB 1.976 32.280 30.300 0.007 0.000 1.195 7 R HN 0.966 nan 8.270 nan 0.000 0.438 8 R N 2.801 123.309 120.500 0.015 0.000 2.633 8 R HA 0.238 4.578 4.340 -0.000 0.000 0.256 8 R C -1.448 174.863 176.300 0.017 0.000 1.131 8 R CA -0.576 55.533 56.100 0.014 0.000 0.994 8 R CB 0.703 31.011 30.300 0.013 0.000 1.261 8 R HN 0.795 nan 8.270 nan 0.000 0.446 9 N N 1.730 120.439 118.700 0.015 0.000 2.858 9 N HA -0.114 4.626 4.740 -0.000 0.000 0.247 9 N C 0.656 176.176 175.510 0.017 0.000 1.092 9 N CA 1.621 54.680 53.050 0.015 0.000 0.675 9 N CB -1.062 37.434 38.487 0.016 0.000 0.959 9 N HN 1.244 nan 8.380 nan 0.000 0.558 10 G N -1.330 107.480 108.800 0.017 0.000 2.212 10 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.267 10 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.267 10 G C -0.269 174.644 174.900 0.023 0.000 1.002 10 G CA 0.735 45.847 45.100 0.019 0.000 0.729 10 G HN 0.460 nan 8.290 nan 0.000 0.517 11 Q N -0.644 119.171 119.800 0.024 0.000 2.337 11 Q HA 0.662 5.002 4.340 -0.000 0.000 0.266 11 Q C -0.344 175.674 176.000 0.029 0.000 1.023 11 Q CA -0.584 55.237 55.803 0.031 0.000 0.829 11 Q CB 2.659 31.419 28.738 0.037 0.000 1.306 11 Q HN 0.304 nan 8.270 nan 0.000 0.449 12 V N 1.827 121.760 119.914 0.032 0.000 2.588 12 V HA 0.677 4.797 4.120 -0.000 0.000 0.304 12 V C -0.360 175.748 176.094 0.024 0.000 1.042 12 V CA -0.789 61.525 62.300 0.024 0.000 0.877 12 V CB 2.190 34.028 31.823 0.026 0.000 0.996 12 V HN 0.498 nan 8.190 nan 0.000 0.425 13 V N 4.247 124.164 119.914 0.005 0.000 2.760 13 V HA 0.635 4.755 4.120 -0.000 0.000 0.309 13 V C -0.721 175.345 176.094 -0.047 0.000 1.077 13 V CA -0.660 61.631 62.300 -0.014 0.000 0.910 13 V CB 2.327 34.132 31.823 -0.031 0.000 1.008 13 V HN 0.605 nan 8.190 nan 0.000 0.424 14 V N 2.619 122.500 119.914 -0.055 0.000 2.531 14 V HA 0.931 5.051 4.120 -0.000 0.000 0.301 14 V C 0.389 176.414 176.094 -0.114 0.000 1.034 14 V CA -0.087 62.166 62.300 -0.079 0.000 0.865 14 V CB 1.763 33.554 31.823 -0.053 0.000 0.995 14 V HN 1.077 nan 8.190 nan 0.000 0.424 15 G N 2.137 110.843 108.800 -0.158 0.000 2.612 15 G HA2 0.831 4.791 3.960 -0.000 0.000 0.298 15 G HA3 0.831 4.791 3.960 -0.000 0.000 0.298 15 G C -0.630 174.131 174.900 -0.232 0.000 1.336 15 G CA -0.274 44.706 45.100 -0.199 0.000 0.953 15 G HN 1.100 nan 8.290 nan 0.000 0.482 16 G N -0.065 108.597 108.800 -0.230 0.000 2.692 16 G HA2 0.608 4.568 3.960 -0.000 0.000 0.291 16 G HA3 0.608 4.568 3.960 -0.000 0.000 0.291 16 G C -0.528 174.289 174.900 -0.139 0.000 1.423 16 G CA -0.301 44.669 45.100 -0.217 0.000 0.843 16 G HN 0.744 nan 8.290 nan 0.000 0.486 17 D N -1.068 119.297 120.400 -0.057 0.000 2.277 17 D HA 0.426 5.066 4.640 -0.000 0.000 0.279 17 D C 0.868 177.236 176.300 0.114 0.000 1.197 17 D CA 0.365 54.460 54.000 0.159 0.000 1.037 17 D CB 0.929 41.843 40.800 0.190 0.000 1.128 17 D HN 0.960 nan 8.370 nan 0.000 0.531 18 G N -1.274 107.604 108.800 0.129 0.000 4.750 18 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.266 18 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.266 18 G C -0.121 174.831 174.900 0.086 0.000 1.000 18 G CA -0.339 44.814 45.100 0.088 0.000 0.776 18 G HN 0.441 nan 8.290 nan 0.000 0.357 19 Q N 1.551 121.410 119.800 0.099 0.000 2.337 19 Q HA 0.418 4.758 4.340 -0.000 0.000 0.255 19 Q C -0.679 175.382 176.000 0.101 0.000 0.997 19 Q CA -0.189 55.674 55.803 0.101 0.000 0.925 19 Q CB 1.345 30.157 28.738 0.124 0.000 1.212 19 Q HN 0.024 nan 8.270 nan 0.000 0.436 20 V N 4.215 124.181 119.914 0.085 0.000 2.284 20 V HA 0.160 4.280 4.120 -0.000 0.000 0.260 20 V C -0.125 176.012 176.094 0.071 0.000 1.084 20 V CA -0.368 61.975 62.300 0.072 0.000 0.894 20 V CB 0.708 32.565 31.823 0.057 0.000 1.119 20 V HN 0.690 nan 8.190 nan 0.000 0.484 21 S N 5.161 120.910 115.700 0.082 0.000 2.584 21 S HA 0.612 5.082 4.470 -0.000 0.000 0.273 21 S C -0.344 174.273 174.600 0.029 0.000 1.311 21 S CA -0.397 57.868 58.200 0.108 0.000 1.034 21 S CB 1.522 64.849 63.200 0.211 0.000 0.939 21 S HN 0.504 nan 8.310 nan 0.000 0.513 22 L N 2.905 124.158 121.223 0.049 0.000 2.442 22 L HA 0.602 4.942 4.340 -0.000 0.000 0.261 22 L C 0.616 177.506 176.870 0.034 0.000 1.000 22 L CA 0.919 55.768 54.840 0.015 0.000 0.882 22 L CB -0.152 41.917 42.059 0.017 0.000 1.207 22 L HN 0.944 nan 8.230 nan 0.000 0.443 23 G N 4.125 112.928 108.800 0.006 0.000 2.609 23 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.288 23 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.288 23 G C 0.684 175.676 174.900 0.154 0.000 1.211 23 G CA 0.639 45.765 45.100 0.043 0.000 0.963 23 G HN 0.613 nan 8.290 nan 0.000 0.541 24 N N 0.916 119.711 118.700 0.158 0.000 2.170 24 N HA 0.350 5.090 4.740 -0.000 0.000 0.222 24 N C 0.397 175.990 175.510 0.138 0.000 1.218 24 N CA 0.613 53.787 53.050 0.207 0.000 0.889 24 N CB 1.211 39.780 38.487 0.137 0.000 1.083 24 N HN 0.854 nan 8.380 nan 0.000 0.520 25 T N -2.153 112.467 114.554 0.110 0.000 2.923 25 T HA 0.549 4.899 4.350 -0.000 0.000 0.281 25 T C -0.115 174.638 174.700 0.089 0.000 0.995 25 T CA -0.590 61.556 62.100 0.077 0.000 0.985 25 T CB 1.995 70.893 68.868 0.050 0.000 1.114 25 T HN -0.295 nan 8.240 nan 0.000 0.548 26 V N 2.656 122.610 119.914 0.067 0.000 2.325 26 V HA 0.278 4.398 4.120 -0.000 0.000 0.280 26 V C 1.272 177.394 176.094 0.046 0.000 1.016 26 V CA -0.676 61.665 62.300 0.068 0.000 0.818 26 V CB 0.872 32.734 31.823 0.066 0.000 1.019 26 V HN 1.065 nan 8.190 nan 0.000 0.434 27 M N 3.368 122.992 119.600 0.041 0.000 2.159 27 M HA 0.003 4.483 4.480 -0.000 0.000 0.263 27 M C 0.830 177.146 176.300 0.027 0.000 1.063 27 M CA 1.961 57.277 55.300 0.027 0.000 1.110 27 M CB 0.165 32.775 32.600 0.017 0.000 1.374 27 M HN 0.569 nan 8.290 nan 0.000 0.411 28 K N -2.079 118.343 120.400 0.036 0.000 2.575 28 K HA 0.393 4.713 4.320 -0.000 0.000 0.279 28 K C -0.327 176.300 176.600 0.046 0.000 0.969 28 K CA -0.066 56.243 56.287 0.036 0.000 0.868 28 K CB 1.394 33.914 32.500 0.035 0.000 1.457 28 K HN -0.020 nan 8.250 nan 0.000 0.426 29 G N 0.800 109.625 108.800 0.041 0.000 3.342 29 G HA2 0.037 3.997 3.960 -0.000 0.000 0.252 29 G HA3 0.037 3.997 3.960 -0.000 0.000 0.252 29 G C -0.128 174.799 174.900 0.044 0.000 1.011 29 G CA -0.068 45.059 45.100 0.045 0.000 0.869 29 G HN 0.664 nan 8.290 nan 0.000 0.514 30 N N 0.486 119.211 118.700 0.042 0.000 2.458 30 N HA 0.535 5.275 4.740 -0.000 0.000 0.274 30 N C 0.446 175.989 175.510 0.055 0.000 1.242 30 N CA -0.067 53.008 53.050 0.042 0.000 0.904 30 N CB 0.830 39.337 38.487 0.032 0.000 1.206 30 N HN 0.179 nan 8.380 nan 0.000 0.510 31 A N 1.066 123.927 122.820 0.067 0.000 2.332 31 A HA 0.471 4.791 4.320 -0.000 0.000 0.258 31 A C 0.229 177.853 177.584 0.067 0.000 1.087 31 A CA -0.658 51.430 52.037 0.086 0.000 0.802 31 A CB 0.430 19.497 19.000 0.112 0.000 1.042 31 A HN 0.453 nan 8.150 nan 0.000 0.489 32 R N 1.289 121.833 120.500 0.073 0.000 2.346 32 R HA 0.234 4.574 4.340 -0.000 0.000 0.309 32 R C -0.575 175.658 176.300 -0.112 0.000 1.119 32 R CA -0.302 55.801 56.100 0.005 0.000 1.112 32 R CB 0.784 31.102 30.300 0.029 0.000 1.132 32 R HN 0.680 nan 8.270 nan 0.000 0.538 33 K N 0.723 120.966 120.400 -0.261 0.000 2.505 33 K HA 0.101 4.421 4.320 -0.000 0.000 0.192 33 K C 0.049 176.008 176.600 -1.068 0.000 1.025 33 K CA 0.333 56.164 56.287 -0.760 0.000 1.086 33 K CB 0.515 32.728 32.500 -0.479 0.000 0.840 33 K HN 0.171 nan 8.250 nan 0.000 0.514 34 V N 1.091 120.675 119.914 -0.550 0.000 2.733 34 V HA 0.393 4.513 4.120 -0.000 0.000 0.306 34 V C -0.518 175.491 176.094 -0.141 0.000 1.084 34 V CA -1.045 61.050 62.300 -0.342 0.000 0.905 34 V CB 2.025 33.726 31.823 -0.202 0.000 1.010 34 V HN 0.147 nan 8.190 nan 0.000 0.424 35 R N 2.640 123.141 120.500 0.002 0.000 2.846 35 R HA 0.724 5.064 4.340 -0.000 0.000 0.263 35 R C -1.119 175.297 176.300 0.193 0.000 1.080 35 R CA -1.212 54.954 56.100 0.110 0.000 0.961 35 R CB 2.443 32.832 30.300 0.148 0.000 1.231 35 R HN 0.580 nan 8.270 nan 0.000 0.465 36 R N 0.703 121.309 120.500 0.177 0.000 2.474 36 R HA 0.545 4.885 4.340 -0.000 0.000 0.295 36 R C -0.456 175.950 176.300 0.177 0.000 0.980 36 R CA -0.548 55.645 56.100 0.155 0.000 0.934 36 R CB 0.975 31.335 30.300 0.099 0.000 1.101 36 R HN 0.299 nan 8.270 nan 0.000 0.469 37 L N 1.104 122.420 121.223 0.156 0.000 2.230 37 L HA 0.386 4.726 4.340 -0.000 0.000 0.255 37 L C -0.005 176.958 176.870 0.154 0.000 1.039 37 L CA -1.210 53.706 54.840 0.127 0.000 0.846 37 L CB 0.852 42.958 42.059 0.077 0.000 1.419 37 L HN 0.667 nan 8.230 nan 0.000 0.435 38 Y N 3.301 123.580 120.300 -0.035 0.000 2.986 38 Y HA -0.357 4.193 4.550 0.000 0.000 0.200 38 Y C 0.102 175.990 175.900 -0.019 0.000 1.324 38 Y CA 0.150 58.222 58.100 -0.046 0.000 0.825 38 Y CB -0.938 37.480 38.460 -0.070 0.000 1.251 38 Y HN 0.778 nan 8.280 nan 0.000 0.413 39 N N 1.542 120.183 118.700 -0.097 0.000 2.671 39 N HA -0.177 4.563 4.740 -0.000 0.000 0.261 39 N C 0.692 176.131 175.510 -0.119 0.000 1.053 39 N CA 1.623 54.577 53.050 -0.160 0.000 0.732 39 N CB -1.306 36.994 38.487 -0.312 0.000 0.887 39 N HN 1.357 nan 8.380 nan 0.000 0.546 40 G N -0.991 107.793 108.800 -0.027 0.000 2.450 40 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.302 40 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.302 40 G C 0.856 175.755 174.900 -0.002 0.000 0.957 40 G CA 1.715 46.817 45.100 0.003 0.000 1.005 40 G HN 1.081 nan 8.290 nan 0.000 0.514 41 K N -1.883 118.522 120.400 0.007 0.000 2.438 41 K HA 0.675 4.995 4.320 -0.000 0.000 0.206 41 K C 0.591 177.247 176.600 0.093 0.000 1.081 41 K CA 1.174 57.478 56.287 0.028 0.000 1.053 41 K CB 0.440 32.927 32.500 -0.022 0.000 0.908 41 K HN 1.836 nan 8.250 nan 0.000 0.556 42 V N -1.532 118.456 119.914 0.124 0.000 2.709 42 V HA 0.709 4.829 4.120 -0.000 0.000 0.308 42 V C -0.637 175.545 176.094 0.146 0.000 1.062 42 V CA -1.248 61.145 62.300 0.155 0.000 0.901 42 V CB 1.642 33.595 31.823 0.218 0.000 1.003 42 V HN 0.138 nan 8.190 nan 0.000 0.425 43 L N 3.836 125.135 121.223 0.126 0.000 2.295 43 L HA 0.908 5.248 4.340 -0.000 0.000 0.285 43 L C 0.293 177.234 176.870 0.118 0.000 1.035 43 L CA -0.570 54.334 54.840 0.107 0.000 0.806 43 L CB 1.699 43.794 42.059 0.060 0.000 1.214 43 L HN 0.990 nan 8.230 nan 0.000 0.426 44 A N 2.308 125.225 122.820 0.163 0.000 2.359 44 A HA 0.800 5.120 4.320 -0.000 0.000 0.303 44 A C -0.233 177.428 177.584 0.128 0.000 1.066 44 A CA -0.395 51.762 52.037 0.199 0.000 0.730 44 A CB 1.642 20.890 19.000 0.415 0.000 1.211 44 A HN 0.755 nan 8.150 nan 0.000 0.439 45 G N 1.238 110.049 108.800 0.018 0.000 2.470 45 G HA2 0.689 4.649 3.960 -0.000 0.000 0.320 45 G HA3 0.689 4.649 3.960 -0.000 0.000 0.320 45 G C -0.709 174.145 174.900 -0.077 0.000 1.245 45 G CA -0.578 44.425 45.100 -0.162 0.000 0.935 45 G HN 1.040 nan 8.290 nan 0.000 0.476 46 F N 0.597 120.511 119.950 -0.061 0.000 2.546 46 F HA 0.889 5.416 4.527 0.000 0.000 0.320 46 F C -0.115 175.665 175.800 -0.034 0.000 1.076 46 F CA -1.650 56.325 58.000 -0.043 0.000 0.928 46 F CB 2.425 41.384 39.000 -0.068 0.000 1.189 46 F HN 0.678 nan 8.300 nan 0.000 0.465 47 A N 1.959 124.914 122.820 0.224 0.000 2.459 47 A HA 0.928 5.248 4.320 -0.000 0.000 0.296 47 A C -0.211 177.439 177.584 0.110 0.000 1.039 47 A CA -0.057 52.064 52.037 0.139 0.000 0.698 47 A CB 1.088 20.105 19.000 0.028 0.000 1.261 47 A HN 2.071 nan 8.150 nan 0.000 0.405 48 G N 0.396 109.256 108.800 0.101 0.000 2.470 48 G HA2 0.516 4.476 3.960 -0.000 0.000 0.145 48 G HA3 0.516 4.476 3.960 -0.000 0.000 0.145 48 G C 0.221 175.149 174.900 0.046 0.000 1.223 48 G CA 0.273 45.402 45.100 0.048 0.000 1.058 48 G HN 1.768 nan 8.290 nan 0.000 0.469 49 G N 0.522 109.341 108.800 0.032 0.000 2.358 49 G HA2 0.521 4.481 3.960 -0.000 0.000 0.273 49 G HA3 0.521 4.481 3.960 -0.000 0.000 0.273 49 G C 1.440 176.358 174.900 0.030 0.000 1.215 49 G CA 1.474 46.582 45.100 0.015 0.000 0.910 49 G HN 1.765 nan 8.290 nan 0.000 0.467 50 T N 0.879 115.440 114.554 0.013 0.000 2.736 50 T HA -0.369 3.981 4.350 -0.000 0.000 0.265 50 T C 2.308 176.933 174.700 -0.125 0.000 1.031 50 T CA 2.260 64.344 62.100 -0.028 0.000 1.155 50 T CB -0.308 68.508 68.868 -0.088 0.000 0.849 50 T HN 0.715 nan 8.240 nan 0.000 0.471 51 A N 2.084 124.850 122.820 -0.089 0.000 1.843 51 A HA 0.099 4.419 4.320 -0.000 0.000 0.213 51 A C 2.108 179.704 177.584 0.020 0.000 1.239 51 A CA 1.292 53.276 52.037 -0.087 0.000 0.606 51 A CB -0.971 17.992 19.000 -0.061 0.000 0.903 51 A HN 0.444 nan 8.150 nan 0.000 0.455 52 D N 0.333 120.755 120.400 0.036 0.000 2.172 52 D HA -0.136 4.504 4.640 -0.000 0.000 0.196 52 D C 2.066 178.422 176.300 0.094 0.000 0.999 52 D CA 1.633 55.676 54.000 0.072 0.000 0.856 52 D CB -0.229 40.606 40.800 0.060 0.000 0.934 52 D HN 0.448 nan 8.370 nan 0.000 0.453 53 A N 0.309 123.177 122.820 0.080 0.000 1.837 53 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 53 A C 1.982 179.531 177.584 -0.058 0.000 1.210 53 A CA 1.451 53.504 52.037 0.026 0.000 0.632 53 A CB -1.274 17.741 19.000 0.025 0.000 0.843 53 A HN 0.169 nan 8.150 nan 0.000 0.448 54 F N 0.588 120.291 119.950 -0.411 0.000 2.063 54 F HA -0.241 4.286 4.527 -0.000 0.000 0.298 54 F C 3.061 178.859 175.800 -0.005 0.000 1.109 54 F CA 1.978 59.802 58.000 -0.293 0.000 1.212 54 F CB -1.355 37.498 39.000 -0.246 0.000 0.973 54 F HN 0.394 nan 8.300 nan 0.000 0.480 55 T N -0.316 114.359 114.554 0.201 0.000 2.803 55 T HA -0.215 4.135 4.350 -0.000 0.000 0.269 55 T C 2.138 176.939 174.700 0.169 0.000 1.052 55 T CA 1.503 63.698 62.100 0.159 0.000 1.136 55 T CB -0.517 68.422 68.868 0.119 0.000 0.864 55 T HN 0.331 nan 8.240 nan 0.000 0.467 56 L N -0.934 120.405 121.223 0.193 0.000 2.007 56 L HA 0.125 4.465 4.340 -0.000 0.000 0.205 56 L C 2.367 179.382 176.870 0.242 0.000 1.073 56 L CA 1.970 56.955 54.840 0.242 0.000 0.744 56 L CB -0.678 41.520 42.059 0.232 0.000 0.898 56 L HN 0.380 nan 8.230 nan 0.000 0.435 57 F N 1.346 121.320 119.950 0.040 0.000 2.063 57 F HA -0.353 4.174 4.527 -0.000 0.000 0.298 57 F C 2.332 178.181 175.800 0.081 0.000 1.105 57 F CA 2.347 60.371 58.000 0.040 0.000 1.215 57 F CB -0.254 38.637 39.000 -0.181 0.000 0.972 57 F HN 0.178 nan 8.300 nan 0.000 0.483 58 E N -0.186 120.113 120.200 0.164 0.000 2.204 58 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 58 E C 2.026 178.615 176.600 -0.018 0.000 0.990 58 E CA 1.106 57.531 56.400 0.043 0.000 0.821 58 E CB -0.197 29.590 29.700 0.145 0.000 0.750 58 E HN 0.362 nan 8.360 nan 0.000 0.477 59 L N -0.487 120.758 121.223 0.036 0.000 2.095 59 L HA -0.080 4.260 4.340 -0.000 0.000 0.204 59 L C 1.957 178.824 176.870 -0.005 0.000 1.080 59 L CA 1.208 56.051 54.840 0.005 0.000 0.759 59 L CB -0.519 41.550 42.059 0.017 0.000 0.914 59 L HN 0.147 nan 8.230 nan 0.000 0.439 60 F N 0.588 120.481 119.950 -0.095 0.000 2.250 60 F HA -0.238 4.289 4.527 -0.000 0.000 0.301 60 F C 2.421 178.121 175.800 -0.167 0.000 1.077 60 F CA 1.843 59.779 58.000 -0.107 0.000 1.348 60 F CB -0.093 38.854 39.000 -0.089 0.000 1.040 60 F HN 0.300 nan 8.300 nan 0.000 0.509 61 E N 0.180 120.208 120.200 -0.287 0.000 2.033 61 E HA -0.174 4.176 4.350 -0.000 0.000 0.189 61 E C 2.647 179.078 176.600 -0.282 0.000 0.979 61 E CA 1.379 57.568 56.400 -0.352 0.000 0.802 61 E CB -0.241 29.283 29.700 -0.295 0.000 0.763 61 E HN 0.294 nan 8.360 nan 0.000 0.449 62 R N 1.222 121.611 120.500 -0.185 0.000 2.153 62 R HA -0.246 4.094 4.340 -0.000 0.000 0.252 62 R C 2.076 178.272 176.300 -0.173 0.000 1.158 62 R CA 2.222 58.236 56.100 -0.143 0.000 0.975 62 R CB -1.271 28.970 30.300 -0.097 0.000 0.871 62 R HN 0.053 nan 8.270 nan 0.000 0.450 63 K N 0.116 120.387 120.400 -0.216 0.000 2.001 63 K HA 0.136 4.456 4.320 -0.000 0.000 0.208 63 K C 2.197 178.641 176.600 -0.259 0.000 1.048 63 K CA 1.394 57.566 56.287 -0.191 0.000 0.932 63 K CB -0.410 31.938 32.500 -0.252 0.000 0.715 63 K HN 0.424 nan 8.250 nan 0.000 0.437 64 L N 0.845 121.752 121.223 -0.525 0.000 2.042 64 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 64 L C 2.257 178.775 176.870 -0.587 0.000 1.076 64 L CA 1.285 55.765 54.840 -0.599 0.000 0.749 64 L CB -0.410 41.245 42.059 -0.672 0.000 0.893 64 L HN 0.265 nan 8.230 nan 0.000 0.432 65 E N -0.261 119.686 120.200 -0.421 0.000 2.085 65 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 65 E C 2.147 178.584 176.600 -0.271 0.000 0.994 65 E CA 1.530 57.745 56.400 -0.308 0.000 0.801 65 E CB -0.228 29.377 29.700 -0.158 0.000 0.743 65 E HN 0.534 nan 8.360 nan 0.000 0.453 66 M N -0.360 119.107 119.600 -0.222 0.000 2.562 66 M HA -0.091 4.389 4.480 -0.000 0.000 0.257 66 M C 0.169 176.177 176.300 -0.487 0.000 1.099 66 M CA 0.863 55.997 55.300 -0.277 0.000 1.099 66 M CB 0.083 32.550 32.600 -0.221 0.000 1.427 66 M HN 0.029 nan 8.290 nan 0.000 0.489 67 H N -0.317 118.581 119.070 -0.287 0.000 2.674 67 H HA 0.225 4.781 4.556 -0.000 0.000 0.235 67 H C -0.381 174.669 175.328 -0.462 0.000 1.330 67 H CA -0.339 55.555 56.048 -0.257 0.000 1.052 67 H CB -0.065 29.607 29.762 -0.151 0.000 1.954 67 H HN 0.182 nan 8.280 nan 0.000 0.566 68 Q N -0.106 119.458 119.800 -0.392 0.000 2.436 68 Q HA -0.259 4.081 4.340 -0.000 0.000 0.264 68 Q C 1.078 176.710 176.000 -0.612 0.000 1.093 68 Q CA 0.796 56.338 55.803 -0.434 0.000 0.994 68 Q CB -1.988 26.480 28.738 -0.451 0.000 1.434 68 Q HN 0.881 nan 8.270 nan 0.000 0.520 69 G N 0.597 108.872 108.800 -0.875 0.000 2.283 69 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.280 69 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.280 69 G C -0.144 174.622 174.900 -0.224 0.000 1.029 69 G CA 0.461 45.116 45.100 -0.742 0.000 0.840 69 G HN 0.631 nan 8.290 nan 0.000 0.505 70 H N 0.605 119.621 119.070 -0.089 0.000 3.224 70 H HA 0.156 4.712 4.556 -0.000 0.000 0.265 70 H C 1.781 177.092 175.328 -0.029 0.000 1.461 70 H CA -0.175 55.861 56.048 -0.021 0.000 1.509 70 H CB 0.445 30.201 29.762 -0.010 0.000 1.686 70 H HN 0.219 nan 8.280 nan 0.000 0.514 71 L N 3.280 124.580 121.223 0.128 0.000 2.056 71 L HA -0.311 4.029 4.340 -0.000 0.000 0.237 71 L C 2.065 179.032 176.870 0.162 0.000 1.106 71 L CA 1.811 56.751 54.840 0.167 0.000 0.829 71 L CB -0.706 41.462 42.059 0.182 0.000 0.924 71 L HN 0.458 nan 8.230 nan 0.000 0.447 72 L N 0.347 121.640 121.223 0.118 0.000 1.976 72 L HA -0.315 4.025 4.340 -0.000 0.000 0.223 72 L C 2.799 179.697 176.870 0.048 0.000 1.081 72 L CA 2.800 57.686 54.840 0.077 0.000 0.784 72 L CB -1.158 40.926 42.059 0.041 0.000 0.896 72 L HN 0.535 nan 8.230 nan 0.000 0.438 73 K N -0.811 119.599 120.400 0.016 0.000 2.009 73 K HA -0.177 4.143 4.320 -0.000 0.000 0.210 73 K C 2.087 178.601 176.600 -0.143 0.000 1.049 73 K CA 2.017 58.267 56.287 -0.061 0.000 0.929 73 K CB -0.139 32.323 32.500 -0.063 0.000 0.714 73 K HN 0.242 nan 8.250 nan 0.000 0.440 74 S N 0.707 116.307 115.700 -0.167 0.000 2.380 74 S HA -0.296 4.174 4.470 -0.000 0.000 0.229 74 S C 2.046 176.630 174.600 -0.028 0.000 1.050 74 S CA 1.628 59.680 58.200 -0.247 0.000 1.100 74 S CB -0.753 62.239 63.200 -0.347 0.000 0.984 74 S HN 0.600 nan 8.310 nan 0.000 0.434 75 A N 1.194 124.143 122.820 0.215 0.000 1.859 75 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 75 A C 2.388 180.059 177.584 0.145 0.000 1.209 75 A CA 2.282 54.504 52.037 0.309 0.000 0.639 75 A CB -1.335 17.808 19.000 0.237 0.000 0.835 75 A HN 0.365 nan 8.150 nan 0.000 0.450 76 V N 0.147 120.102 119.914 0.069 0.000 2.252 76 V HA -0.292 3.828 4.120 -0.000 0.000 0.249 76 V C 2.576 178.685 176.094 0.025 0.000 1.056 76 V CA 2.299 64.624 62.300 0.042 0.000 1.022 76 V CB -0.966 30.862 31.823 0.009 0.000 0.641 76 V HN 0.546 nan 8.190 nan 0.000 0.445 77 E N -0.211 119.959 120.200 -0.049 0.000 2.147 77 E HA -0.254 4.096 4.350 -0.000 0.000 0.199 77 E C 2.095 178.677 176.600 -0.030 0.000 1.005 77 E CA 1.558 57.908 56.400 -0.083 0.000 0.810 77 E CB -0.405 29.144 29.700 -0.251 0.000 0.736 77 E HN 0.484 nan 8.360 nan 0.000 0.460 78 L N 0.677 121.910 121.223 0.018 0.000 2.027 78 L HA -0.042 4.298 4.340 -0.000 0.000 0.206 78 L C 2.224 179.180 176.870 0.143 0.000 1.074 78 L CA 2.240 57.109 54.840 0.048 0.000 0.745 78 L CB -1.111 41.059 42.059 0.185 0.000 0.898 78 L HN 0.019 nan 8.230 nan 0.000 0.433 79 A N -0.016 122.963 122.820 0.265 0.000 1.892 79 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 79 A C 2.562 180.314 177.584 0.280 0.000 1.188 79 A CA 3.005 55.270 52.037 0.380 0.000 0.631 79 A CB -1.195 17.930 19.000 0.208 0.000 0.822 79 A HN 0.499 nan 8.150 nan 0.000 0.447 80 K N -0.344 120.135 120.400 0.130 0.000 2.218 80 K HA -0.191 4.129 4.320 -0.000 0.000 0.205 80 K C 1.310 177.939 176.600 0.047 0.000 1.046 80 K CA 1.909 58.243 56.287 0.078 0.000 0.933 80 K CB -0.970 31.549 32.500 0.031 0.000 0.728 80 K HN 0.519 nan 8.250 nan 0.000 0.454 81 D N -1.648 118.735 120.400 -0.027 0.000 2.338 81 D HA 0.001 4.641 4.640 -0.000 0.000 0.239 81 D C 0.760 176.925 176.300 -0.226 0.000 1.095 81 D CA -0.023 53.878 54.000 -0.165 0.000 0.888 81 D CB -0.019 40.601 40.800 -0.300 0.000 0.899 81 D HN 0.666 nan 8.370 nan 0.000 0.525 82 W N -0.449 120.855 121.300 0.008 0.000 2.942 82 W HA 0.165 4.825 4.660 -0.000 0.000 0.260 82 W C 1.572 178.094 176.519 0.004 0.000 1.101 82 W CA -0.171 57.178 57.345 0.007 0.000 1.436 82 W CB 0.202 29.666 29.460 0.008 0.000 0.883 82 W HN -0.017 nan 8.180 nan 0.000 0.646 83 R N 0.281 120.912 120.500 0.218 0.000 2.276 83 R HA 0.011 4.351 4.340 -0.000 0.000 0.196 83 R C 1.243 177.590 176.300 0.078 0.000 0.961 83 R CA 0.754 56.930 56.100 0.127 0.000 1.024 83 R CB -0.252 30.106 30.300 0.097 0.000 0.940 83 R HN -0.104 nan 8.270 nan 0.000 0.480 84 T N -0.587 114.004 114.554 0.061 0.000 2.903 84 T HA -0.012 4.338 4.350 -0.000 0.000 0.314 84 T C 0.597 175.318 174.700 0.035 0.000 1.078 84 T CA -0.558 61.561 62.100 0.032 0.000 1.114 84 T CB 0.860 69.732 68.868 0.007 0.000 0.987 84 T HN -0.011 nan 8.240 nan 0.000 0.548 85 D N 0.904 121.319 120.400 0.024 0.000 2.351 85 D HA -0.074 4.566 4.640 -0.000 0.000 0.216 85 D C 1.998 178.311 176.300 0.022 0.000 0.968 85 D CA 0.550 54.565 54.000 0.024 0.000 0.899 85 D CB -0.019 40.791 40.800 0.016 0.000 0.907 85 D HN 0.442 nan 8.370 nan 0.000 0.514 86 R N 1.266 121.775 120.500 0.014 0.000 2.089 86 R HA 0.346 4.686 4.340 -0.000 0.000 0.222 86 R C 1.356 177.668 176.300 0.019 0.000 1.151 86 R CA 1.187 57.291 56.100 0.007 0.000 0.908 86 R CB -1.101 29.193 30.300 -0.010 0.000 0.813 86 R HN 0.161 nan 8.270 nan 0.000 0.440 87 A N -0.991 121.841 122.820 0.019 0.000 2.320 87 A HA 0.282 4.602 4.320 -0.000 0.000 0.282 87 A C -1.288 176.295 177.584 -0.002 0.000 1.009 87 A CA -0.087 51.982 52.037 0.053 0.000 0.518 87 A CB -0.566 18.475 19.000 0.067 0.000 1.665 87 A HN 0.360 nan 8.150 nan 0.000 0.751 88 L N -0.543 120.712 121.223 0.053 0.000 3.953 88 L HA 0.284 4.624 4.340 -0.000 0.000 0.212 88 L C 0.254 177.239 176.870 0.191 0.000 1.067 88 L CA 0.210 55.041 54.840 -0.015 0.000 1.376 88 L CB -0.443 41.407 42.059 -0.348 0.000 1.648 88 L HN 1.290 nan 8.230 nan 0.000 0.727 89 R N 0.585 121.180 120.500 0.159 0.000 3.520 89 R HA -0.286 4.054 4.340 -0.000 0.000 0.595 89 R C 0.356 176.814 176.300 0.264 0.000 0.241 89 R CA 2.089 58.296 56.100 0.179 0.000 1.835 89 R CB -0.560 29.831 30.300 0.152 0.000 0.891 89 R HN 0.553 nan 8.270 nan 0.000 0.612 90 K N -0.146 120.365 120.400 0.186 0.000 3.307 90 K HA 0.308 4.628 4.320 -0.000 0.000 0.188 90 K C -0.552 176.071 176.600 0.038 0.000 1.063 90 K CA 0.056 56.395 56.287 0.087 0.000 0.949 90 K CB 0.003 32.515 32.500 0.021 0.000 0.707 90 K HN 0.324 nan 8.250 nan 0.000 0.441 91 L N 2.114 123.416 121.223 0.132 0.000 2.972 91 L HA -0.098 4.242 4.340 -0.000 0.000 0.312 91 L C 0.826 177.701 176.870 0.008 0.000 1.169 91 L CA 0.660 55.560 54.840 0.100 0.000 0.873 91 L CB -0.095 42.089 42.059 0.208 0.000 1.237 91 L HN 0.448 nan 8.230 nan 0.000 0.510 92 E N 4.034 124.241 120.200 0.012 0.000 2.148 92 E HA 0.492 4.842 4.350 -0.000 0.000 0.308 92 E C 0.120 176.720 176.600 -0.001 0.000 1.278 92 E CA 0.098 56.490 56.400 -0.012 0.000 1.368 92 E CB 0.210 29.904 29.700 -0.011 0.000 1.229 92 E HN 0.648 nan 8.360 nan 0.000 0.494 93 A N 1.476 124.293 122.820 -0.005 0.000 2.586 93 A HA 0.699 5.019 4.320 -0.000 0.000 0.291 93 A C -0.908 176.679 177.584 0.004 0.000 1.062 93 A CA -0.752 51.299 52.037 0.023 0.000 0.666 93 A CB 1.284 20.328 19.000 0.073 0.000 1.281 93 A HN 0.243 nan 8.150 nan 0.000 0.421 94 M N 0.858 120.473 119.600 0.023 0.000 2.644 94 M HA 0.635 5.115 4.480 -0.000 0.000 0.304 94 M C -1.201 175.124 176.300 0.041 0.000 1.215 94 M CA -0.447 54.852 55.300 -0.003 0.000 0.871 94 M CB 2.088 34.667 32.600 -0.035 0.000 1.740 94 M HN 0.586 nan 8.290 nan 0.000 0.464 95 L N 1.732 122.954 121.223 -0.001 0.000 2.341 95 L HA 0.678 5.018 4.340 -0.000 0.000 0.267 95 L C -1.191 175.636 176.870 -0.072 0.000 1.009 95 L CA -0.846 53.994 54.840 -0.000 0.000 0.819 95 L CB 2.681 44.705 42.059 -0.059 0.000 1.323 95 L HN 0.639 nan 8.230 nan 0.000 0.425 96 I N 2.824 123.354 120.570 -0.066 0.000 2.448 96 I HA 0.297 4.467 4.170 -0.000 0.000 0.281 96 I C -0.620 175.444 176.117 -0.088 0.000 1.027 96 I CA -0.674 60.575 61.300 -0.085 0.000 1.111 96 I CB 1.914 39.872 38.000 -0.070 0.000 1.236 96 I HN 0.225 nan 8.210 nan 0.000 0.452 97 V N 3.294 123.122 119.914 -0.143 0.000 2.581 97 V HA 1.028 5.148 4.120 -0.000 0.000 0.303 97 V C -0.221 175.860 176.094 -0.023 0.000 1.041 97 V CA -0.432 61.799 62.300 -0.114 0.000 0.907 97 V CB 1.580 33.185 31.823 -0.362 0.000 0.994 97 V HN 0.757 nan 8.190 nan 0.000 0.442 98 A N 3.214 126.060 122.820 0.043 0.000 2.577 98 A HA 0.791 5.111 4.320 -0.000 0.000 0.297 98 A C -1.201 176.433 177.584 0.083 0.000 1.060 98 A CA -0.232 51.837 52.037 0.053 0.000 0.697 98 A CB 1.757 20.772 19.000 0.024 0.000 1.281 98 A HN 1.244 nan 8.150 nan 0.000 0.402 99 D N 1.039 121.491 120.400 0.087 0.000 2.687 99 D HA 0.629 5.269 4.640 -0.000 0.000 0.264 99 D C 1.077 177.418 176.300 0.069 0.000 1.091 99 D CA 0.276 54.331 54.000 0.092 0.000 1.123 99 D CB 0.185 41.057 40.800 0.120 0.000 1.407 99 D HN 0.600 nan 8.370 nan 0.000 0.591 100 E N -0.513 119.726 120.200 0.066 0.000 2.108 100 E HA -0.232 4.118 4.350 -0.000 0.000 0.203 100 E C 2.065 178.693 176.600 0.047 0.000 1.022 100 E CA 3.624 60.055 56.400 0.051 0.000 0.823 100 E CB -1.425 28.305 29.700 0.049 0.000 0.744 100 E HN 0.744 nan 8.360 nan 0.000 0.456 101 K N 0.036 120.469 120.400 0.055 0.000 2.242 101 K HA 0.186 4.506 4.320 -0.000 0.000 0.200 101 K C 1.343 177.969 176.600 0.042 0.000 1.050 101 K CA 1.045 57.359 56.287 0.046 0.000 0.981 101 K CB 0.390 32.920 32.500 0.050 0.000 0.795 101 K HN 0.432 nan 8.250 nan 0.000 0.477 102 E N -0.946 119.286 120.200 0.052 0.000 2.355 102 E HA 0.572 4.922 4.350 -0.000 0.000 0.261 102 E C -1.286 175.338 176.600 0.039 0.000 0.943 102 E CA -0.788 55.638 56.400 0.044 0.000 0.806 102 E CB 1.916 31.648 29.700 0.054 0.000 1.286 102 E HN 0.110 nan 8.360 nan 0.000 0.424 103 S N 0.698 116.413 115.700 0.025 0.000 2.720 103 S HA 0.550 5.020 4.470 -0.000 0.000 0.278 103 S C -1.558 173.040 174.600 -0.003 0.000 1.172 103 S CA -0.495 57.711 58.200 0.010 0.000 1.019 103 S CB 0.338 63.540 63.200 0.002 0.000 1.049 103 S HN 0.262 nan 8.310 nan 0.000 0.483 104 L N 3.600 124.812 121.223 -0.020 0.000 2.277 104 L HA 0.760 5.100 4.340 -0.000 0.000 0.254 104 L C -0.874 175.953 176.870 -0.072 0.000 1.044 104 L CA -0.693 54.124 54.840 -0.038 0.000 0.842 104 L CB 1.966 44.007 42.059 -0.030 0.000 1.422 104 L HN 0.748 nan 8.230 nan 0.000 0.422 105 I N 1.493 122.019 120.570 -0.073 0.000 2.548 105 I HA 0.527 4.697 4.170 -0.000 0.000 0.287 105 I C -1.505 174.560 176.117 -0.087 0.000 1.103 105 I CA -0.234 61.015 61.300 -0.085 0.000 1.049 105 I CB 1.213 39.174 38.000 -0.066 0.000 1.232 105 I HN 0.418 nan 8.210 nan 0.000 0.429 106 I N 6.153 126.657 120.570 -0.110 0.000 2.530 106 I HA 0.485 4.655 4.170 -0.000 0.000 0.297 106 I C 0.166 176.227 176.117 -0.094 0.000 1.011 106 I CA -0.530 60.716 61.300 -0.090 0.000 1.107 106 I CB 2.314 40.260 38.000 -0.090 0.000 1.285 106 I HN 0.524 nan 8.210 nan 0.000 0.436 107 T N 0.296 114.765 114.554 -0.141 0.000 2.950 107 T HA 0.429 4.779 4.350 -0.000 0.000 0.288 107 T C 0.989 175.460 174.700 -0.382 0.000 1.035 107 T CA -0.395 61.586 62.100 -0.199 0.000 1.028 107 T CB 1.754 70.497 68.868 -0.208 0.000 1.109 107 T HN 0.728 nan 8.240 nan 0.000 0.514 108 G N 0.221 108.803 108.800 -0.363 0.000 2.484 108 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.218 108 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.218 108 G C 1.337 175.574 174.900 -1.105 0.000 1.130 108 G CA 0.691 45.472 45.100 -0.531 0.000 0.784 108 G HN 0.951 nan 8.290 nan 0.000 0.543 109 I N -2.374 117.709 120.570 -0.811 0.000 2.928 109 I HA 0.327 4.497 4.170 -0.000 0.000 0.266 109 I C 1.270 176.771 176.117 -1.026 0.000 1.234 109 I CA 0.622 61.466 61.300 -0.759 0.000 1.483 109 I CB -0.188 37.594 38.000 -0.364 0.000 1.097 109 I HN 0.180 nan 8.210 nan 0.000 0.455 110 G N 3.007 111.128 108.800 -1.132 0.000 2.754 110 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.215 110 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.215 110 G C -0.998 173.845 174.900 -0.094 0.000 1.121 110 G CA -0.058 44.736 45.100 -0.510 0.000 0.954 110 G HN 0.768 nan 8.290 nan 0.000 0.511 111 D N -1.530 118.802 120.400 -0.113 0.000 2.736 111 D HA 0.618 5.258 4.640 -0.000 0.000 0.223 111 D C -0.003 176.279 176.300 -0.031 0.000 1.231 111 D CA -0.278 53.699 54.000 -0.039 0.000 0.818 111 D CB 1.470 42.233 40.800 -0.062 0.000 1.587 111 D HN 1.055 nan 8.370 nan 0.000 0.463 112 V N -1.474 118.438 119.914 -0.003 0.000 2.732 112 V HA 0.936 5.056 4.120 -0.000 0.000 0.310 112 V C -0.410 175.673 176.094 -0.019 0.000 1.053 112 V CA -0.755 61.541 62.300 -0.007 0.000 0.957 112 V CB 1.641 33.475 31.823 0.018 0.000 1.018 112 V HN 0.540 nan 8.190 nan 0.000 0.452 113 V N 3.123 123.021 119.914 -0.027 0.000 2.808 113 V HA 0.446 4.566 4.120 -0.000 0.000 0.308 113 V C -0.452 175.627 176.094 -0.024 0.000 1.099 113 V CA -0.507 61.777 62.300 -0.027 0.000 0.920 113 V CB 1.942 33.743 31.823 -0.036 0.000 1.014 113 V HN 1.057 nan 8.190 nan 0.000 0.425 114 Q N 3.735 123.525 119.800 -0.017 0.000 2.214 114 Q HA 0.481 4.821 4.340 -0.000 0.000 0.251 114 Q C -2.365 173.625 176.000 -0.017 0.000 0.936 114 Q CA -1.643 54.152 55.803 -0.013 0.000 0.894 114 Q CB 1.580 30.314 28.738 -0.007 0.000 1.252 114 Q HN 0.477 nan 8.270 nan 0.000 0.448 115 P HA 0.059 nan 4.420 nan 0.000 0.274 115 P C -0.471 176.821 177.300 -0.014 0.000 1.260 115 P CA -0.004 63.086 63.100 -0.017 0.000 0.793 115 P CB 0.288 31.979 31.700 -0.015 0.000 1.048 116 E N -0.502 119.690 120.200 -0.014 0.000 2.322 116 E HA 0.424 4.774 4.350 -0.000 0.000 0.257 116 E C 1.650 178.245 176.600 -0.008 0.000 1.155 116 E CA 0.192 56.586 56.400 -0.011 0.000 0.936 116 E CB -1.251 28.442 29.700 -0.011 0.000 1.130 116 E HN 0.488 nan 8.360 nan 0.000 0.465 117 E N 0.311 120.508 120.200 -0.006 0.000 2.164 117 E HA -0.324 4.026 4.350 -0.000 0.000 0.206 117 E C 1.464 178.062 176.600 -0.003 0.000 1.032 117 E CA 2.398 58.796 56.400 -0.004 0.000 0.832 117 E CB -1.245 28.454 29.700 -0.003 0.000 0.742 117 E HN 0.833 nan 8.360 nan 0.000 0.460 118 D N -0.561 119.836 120.400 -0.004 0.000 2.390 118 D HA 0.044 4.684 4.640 -0.000 0.000 0.235 118 D C 0.392 176.689 176.300 -0.005 0.000 1.040 118 D CA 0.506 54.503 54.000 -0.004 0.000 0.923 118 D CB -0.621 40.176 40.800 -0.005 0.000 0.886 118 D HN 0.546 nan 8.370 nan 0.000 0.532 119 Q N -0.362 119.435 119.800 -0.006 0.000 2.621 119 Q HA -0.172 4.168 4.340 -0.000 0.000 0.172 119 Q C -0.988 175.005 176.000 -0.011 0.000 1.376 119 Q CA 0.775 56.574 55.803 -0.007 0.000 0.657 119 Q CB -0.588 28.148 28.738 -0.003 0.000 0.774 119 Q HN 0.562 nan 8.270 nan 0.000 0.312 120 I N 3.281 123.840 120.570 -0.017 0.000 2.710 120 I HA 0.380 4.550 4.170 -0.000 0.000 0.290 120 I C -0.810 175.288 176.117 -0.031 0.000 1.318 120 I CA -0.609 60.677 61.300 -0.024 0.000 1.045 120 I CB 1.476 39.462 38.000 -0.023 0.000 1.307 120 I HN 0.260 nan 8.210 nan 0.000 0.424 121 L N 5.032 126.231 121.223 -0.040 0.000 2.388 121 L HA 0.976 5.316 4.340 -0.000 0.000 0.264 121 L C -0.523 176.312 176.870 -0.059 0.000 0.998 121 L CA -0.668 54.143 54.840 -0.048 0.000 0.817 121 L CB 2.250 44.280 42.059 -0.048 0.000 1.338 121 L HN 0.726 nan 8.230 nan 0.000 0.414 122 A N 3.465 126.247 122.820 -0.063 0.000 2.488 122 A HA 0.867 5.187 4.320 -0.000 0.000 0.295 122 A C -1.095 176.443 177.584 -0.077 0.000 1.045 122 A CA -0.428 51.565 52.037 -0.075 0.000 0.703 122 A CB 1.574 20.530 19.000 -0.074 0.000 1.271 122 A HN 0.700 nan 8.150 nan 0.000 0.400 123 I N -0.775 119.747 120.570 -0.079 0.000 3.042 123 I HA 1.003 5.173 4.170 -0.000 0.000 0.310 123 I C 0.306 176.380 176.117 -0.072 0.000 1.117 123 I CA -0.564 60.692 61.300 -0.073 0.000 1.003 123 I CB 2.251 40.216 38.000 -0.058 0.000 1.228 123 I HN 1.907 nan 8.210 nan 0.000 0.443 124 G N 2.070 110.832 108.800 -0.063 0.000 2.479 124 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.686 124 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.686 124 G C 0.174 175.035 174.900 -0.065 0.000 1.295 124 G CA -0.123 44.947 45.100 -0.050 0.000 0.922 124 G HN 1.238 nan 8.290 nan 0.000 0.582 125 S N -0.932 114.751 115.700 -0.030 0.000 2.356 125 S HA 0.113 4.583 4.470 -0.000 0.000 0.223 125 S C 2.213 176.750 174.600 -0.105 0.000 1.032 125 S CA 2.114 60.302 58.200 -0.020 0.000 1.005 125 S CB -0.308 62.951 63.200 0.097 0.000 0.867 125 S HN 2.158 nan 8.310 nan 0.000 0.449 126 G N 0.578 109.348 108.800 -0.050 0.000 3.440 126 G HA2 0.482 4.442 3.960 -0.000 0.000 0.263 126 G HA3 0.482 4.442 3.960 -0.000 0.000 0.263 126 G C 0.896 175.688 174.900 -0.181 0.000 1.236 126 G CA 0.108 45.150 45.100 -0.097 0.000 0.927 126 G HN 0.565 nan 8.290 nan 0.000 0.530 127 G N 1.922 110.593 108.800 -0.214 0.000 2.604 127 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.216 127 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.216 127 G C 1.660 176.451 174.900 -0.181 0.000 1.265 127 G CA 0.880 45.883 45.100 -0.163 0.000 0.804 127 G HN 0.410 nan 8.290 nan 0.000 0.579 128 N N 0.309 118.858 118.700 -0.252 0.000 2.144 128 N HA -0.208 4.532 4.740 -0.000 0.000 0.195 128 N C 1.893 177.373 175.510 -0.050 0.000 1.006 128 N CA 1.731 54.676 53.050 -0.175 0.000 0.880 128 N CB -0.567 37.794 38.487 -0.210 0.000 1.018 128 N HN 0.649 nan 8.380 nan 0.000 0.443 129 Y N 1.258 121.551 120.300 -0.011 0.000 2.062 129 Y HA -0.186 4.364 4.550 0.000 0.000 0.272 129 Y C 2.798 178.685 175.900 -0.021 0.000 1.117 129 Y CA 0.683 58.777 58.100 -0.011 0.000 1.095 129 Y CB -0.553 37.904 38.460 -0.004 0.000 0.985 129 Y HN 0.046 nan 8.280 nan 0.000 0.479 130 A N 0.227 123.125 122.820 0.130 0.000 2.009 130 A HA -0.274 4.046 4.320 -0.000 0.000 0.222 130 A C 2.112 179.699 177.584 0.004 0.000 1.175 130 A CA 2.075 54.129 52.037 0.029 0.000 0.651 130 A CB -1.099 17.879 19.000 -0.036 0.000 0.815 130 A HN 0.511 nan 8.150 nan 0.000 0.459 131 L N -0.202 121.020 121.223 -0.002 0.000 1.961 131 L HA -0.086 4.254 4.340 -0.000 0.000 0.209 131 L C 2.496 179.372 176.870 0.010 0.000 1.075 131 L CA 2.726 57.559 54.840 -0.012 0.000 0.749 131 L CB -1.128 40.916 42.059 -0.026 0.000 0.890 131 L HN 0.283 nan 8.230 nan 0.000 0.433 132 S N 0.260 115.981 115.700 0.035 0.000 2.393 132 S HA -0.350 4.120 4.470 -0.000 0.000 0.234 132 S C 2.035 176.654 174.600 0.032 0.000 1.064 132 S CA 1.728 59.954 58.200 0.043 0.000 1.088 132 S CB -1.047 62.200 63.200 0.080 0.000 0.939 132 S HN 0.748 nan 8.310 nan 0.000 0.448 133 A N 1.745 124.588 122.820 0.038 0.000 1.834 133 A HA 0.010 4.330 4.320 -0.000 0.000 0.216 133 A C 2.454 180.044 177.584 0.010 0.000 1.203 133 A CA 2.202 54.253 52.037 0.023 0.000 0.621 133 A CB -1.530 17.485 19.000 0.025 0.000 0.841 133 A HN 0.605 nan 8.150 nan 0.000 0.446 134 A N -0.518 122.302 122.820 0.000 0.000 1.884 134 A HA -0.264 4.056 4.320 -0.000 0.000 0.219 134 A C 2.255 179.837 177.584 -0.003 0.000 1.197 134 A CA 1.937 53.968 52.037 -0.008 0.000 0.637 134 A CB -0.659 18.328 19.000 -0.022 0.000 0.827 134 A HN 0.540 nan 8.150 nan 0.000 0.450 135 R N -0.797 119.702 120.500 -0.001 0.000 2.103 135 R HA -0.181 4.159 4.340 -0.000 0.000 0.242 135 R C 2.489 178.791 176.300 0.004 0.000 1.142 135 R CA 1.416 57.516 56.100 0.000 0.000 0.960 135 R CB -0.639 29.662 30.300 0.002 0.000 0.858 135 R HN 0.580 nan 8.270 nan 0.000 0.439 136 A N 1.039 123.863 122.820 0.007 0.000 1.855 136 A HA -0.127 4.193 4.320 -0.000 0.000 0.215 136 A C 2.035 179.624 177.584 0.007 0.000 1.191 136 A CA 1.086 53.128 52.037 0.008 0.000 0.613 136 A CB -0.393 18.613 19.000 0.010 0.000 0.829 136 A HN 0.101 nan 8.150 nan 0.000 0.442 137 L N -0.281 120.946 121.223 0.007 0.000 2.265 137 L HA -0.081 4.259 4.340 -0.000 0.000 0.215 137 L C 2.306 179.180 176.870 0.008 0.000 1.117 137 L CA 1.026 55.871 54.840 0.009 0.000 0.782 137 L CB -0.670 41.395 42.059 0.010 0.000 0.914 137 L HN 0.211 nan 8.230 nan 0.000 0.441 138 V N -1.202 118.715 119.914 0.005 0.000 2.535 138 V HA -0.125 3.995 4.120 -0.000 0.000 0.246 138 V C 2.199 178.296 176.094 0.005 0.000 1.045 138 V CA 1.034 63.337 62.300 0.005 0.000 1.058 138 V CB -0.265 31.558 31.823 0.001 0.000 0.689 138 V HN 0.433 nan 8.190 nan 0.000 0.461 139 E N 0.517 120.719 120.200 0.004 0.000 2.216 139 E HA -0.048 4.302 4.350 -0.000 0.000 0.192 139 E C 0.717 177.320 176.600 0.005 0.000 0.988 139 E CA 0.706 57.109 56.400 0.004 0.000 0.834 139 E CB 0.013 29.715 29.700 0.004 0.000 0.772 139 E HN 0.526 nan 8.360 nan 0.000 0.479 140 N N 0.618 119.321 118.700 0.006 0.000 2.401 140 N HA 0.052 4.792 4.740 -0.000 0.000 0.264 140 N C -0.713 174.801 175.510 0.007 0.000 1.238 140 N CA 0.230 53.284 53.050 0.006 0.000 0.889 140 N CB 1.600 40.090 38.487 0.006 0.000 1.196 140 N HN -0.016 nan 8.380 nan 0.000 0.511 141 T N -0.916 113.643 114.554 0.008 0.000 3.168 141 T HA 0.040 4.390 4.350 -0.000 0.000 0.373 141 T C -1.378 173.328 174.700 0.011 0.000 1.681 141 T CA -0.490 61.615 62.100 0.010 0.000 1.135 141 T CB 0.860 69.735 68.868 0.011 0.000 1.477 141 T HN -0.128 nan 8.240 nan 0.000 0.480 142 E N 3.576 123.782 120.200 0.011 0.000 2.422 142 E HA 0.235 4.585 4.350 -0.000 0.000 0.267 142 E C 0.289 176.898 176.600 0.015 0.000 1.466 142 E CA -0.098 56.309 56.400 0.011 0.000 1.767 142 E CB -0.163 29.543 29.700 0.010 0.000 1.471 142 E HN 0.526 nan 8.360 nan 0.000 0.446 143 L N 0.760 121.993 121.223 0.017 0.000 2.395 143 L HA 0.101 4.441 4.340 -0.000 0.000 0.269 143 L C 0.945 177.833 176.870 0.029 0.000 1.133 143 L CA -0.275 54.580 54.840 0.024 0.000 0.812 143 L CB 1.142 43.216 42.059 0.025 0.000 1.125 143 L HN 0.076 nan 8.230 nan 0.000 0.452 144 S N 1.691 117.414 115.700 0.039 0.000 2.558 144 S HA 0.094 4.564 4.470 -0.000 0.000 0.288 144 S C 1.132 175.771 174.600 0.065 0.000 1.318 144 S CA 0.115 58.346 58.200 0.051 0.000 1.056 144 S CB 1.239 64.475 63.200 0.060 0.000 0.853 144 S HN 0.709 nan 8.310 nan 0.000 0.505 145 A N 4.792 127.650 122.820 0.063 0.000 1.851 145 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 145 A C 2.185 179.812 177.584 0.073 0.000 1.195 145 A CA 2.050 54.118 52.037 0.053 0.000 0.622 145 A CB -1.552 17.476 19.000 0.047 0.000 0.831 145 A HN 1.093 nan 8.150 nan 0.000 0.444 146 H N 0.398 119.469 119.070 0.002 0.000 2.319 146 H HA -0.165 4.391 4.556 0.000 0.000 0.297 146 H C 1.896 177.228 175.328 0.007 0.000 1.097 146 H CA 2.245 58.295 56.048 0.004 0.000 1.285 146 H CB -0.321 29.447 29.762 0.010 0.000 1.368 146 H HN 0.675 nan 8.280 nan 0.000 0.495 147 E N 0.278 120.646 120.200 0.281 0.000 2.085 147 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 147 E C 2.661 179.301 176.600 0.066 0.000 0.994 147 E CA 1.198 57.716 56.400 0.195 0.000 0.801 147 E CB -0.022 29.759 29.700 0.134 0.000 0.743 147 E HN 0.530 nan 8.360 nan 0.000 0.453 148 I N 0.995 121.586 120.570 0.034 0.000 2.163 148 I HA -0.285 3.885 4.170 -0.000 0.000 0.243 148 I C 2.463 178.557 176.117 -0.039 0.000 1.085 148 I CA 0.942 62.244 61.300 0.002 0.000 1.347 148 I CB -0.468 37.531 38.000 -0.002 0.000 1.044 148 I HN 0.005 nan 8.210 nan 0.000 0.408 149 V N 0.579 120.442 119.914 -0.085 0.000 2.233 149 V HA -0.306 3.814 4.120 -0.000 0.000 0.247 149 V C 2.607 178.593 176.094 -0.181 0.000 1.050 149 V CA 2.013 64.218 62.300 -0.158 0.000 1.010 149 V CB -0.717 30.972 31.823 -0.224 0.000 0.637 149 V HN 0.441 nan 8.190 nan 0.000 0.444 150 E N 0.565 120.673 120.200 -0.154 0.000 2.048 150 E HA -0.330 4.020 4.350 -0.000 0.000 0.202 150 E C 2.459 179.092 176.600 0.054 0.000 1.021 150 E CA 2.713 59.101 56.400 -0.019 0.000 0.825 150 E CB -0.332 29.417 29.700 0.082 0.000 0.756 150 E HN 0.646 nan 8.360 nan 0.000 0.454 151 K N 0.648 121.073 120.400 0.042 0.000 1.987 151 K HA -0.162 4.158 4.320 -0.000 0.000 0.216 151 K C 2.414 179.033 176.600 0.032 0.000 1.051 151 K CA 2.200 58.519 56.287 0.054 0.000 0.942 151 K CB -1.350 31.172 32.500 0.036 0.000 0.722 151 K HN 0.227 nan 8.250 nan 0.000 0.444 152 S N 0.980 116.669 115.700 -0.018 0.000 2.400 152 S HA -0.049 4.421 4.470 -0.000 0.000 0.232 152 S C 2.093 176.654 174.600 -0.064 0.000 1.025 152 S CA 1.334 59.517 58.200 -0.029 0.000 0.993 152 S CB -0.371 62.803 63.200 -0.043 0.000 0.808 152 S HN 0.419 nan 8.310 nan 0.000 0.478 153 L N 0.886 121.989 121.223 -0.201 0.000 1.989 153 L HA -0.164 4.176 4.340 -0.000 0.000 0.211 153 L C 2.813 179.653 176.870 -0.051 0.000 1.071 153 L CA 1.522 56.116 54.840 -0.410 0.000 0.749 153 L CB -0.492 40.766 42.059 -1.335 0.000 0.890 153 L HN 0.274 nan 8.230 nan 0.000 0.431 154 R N 0.659 121.299 120.500 0.235 0.000 2.088 154 R HA -0.198 4.142 4.340 -0.000 0.000 0.232 154 R C 2.368 178.770 176.300 0.170 0.000 1.136 154 R CA 1.859 58.190 56.100 0.384 0.000 0.926 154 R CB -0.370 30.105 30.300 0.292 0.000 0.837 154 R HN 0.223 nan 8.270 nan 0.000 0.429 155 I N 0.660 121.289 120.570 0.098 0.000 2.181 155 I HA -0.380 3.790 4.170 -0.000 0.000 0.247 155 I C 2.546 178.695 176.117 0.052 0.000 1.081 155 I CA 1.669 63.000 61.300 0.052 0.000 1.340 155 I CB -0.499 37.522 38.000 0.036 0.000 1.036 155 I HN 0.408 nan 8.210 nan 0.000 0.417 156 A N 0.836 123.710 122.820 0.091 0.000 1.855 156 A HA -0.080 4.240 4.320 -0.000 0.000 0.215 156 A C 2.473 180.144 177.584 0.145 0.000 1.191 156 A CA 1.671 53.803 52.037 0.158 0.000 0.613 156 A CB -1.505 17.588 19.000 0.156 0.000 0.829 156 A HN 0.449 nan 8.150 nan 0.000 0.442 157 G N -0.441 108.450 108.800 0.151 0.000 2.499 157 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.221 157 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.221 157 G C 0.979 175.936 174.900 0.095 0.000 1.109 157 G CA 1.374 46.572 45.100 0.163 0.000 0.749 157 G HN 0.464 nan 8.290 nan 0.000 0.568 158 D N -0.274 120.163 120.400 0.062 0.000 2.323 158 D HA 0.101 4.741 4.640 -0.000 0.000 0.209 158 D C 2.324 178.600 176.300 -0.041 0.000 0.973 158 D CA 0.200 54.206 54.000 0.009 0.000 0.874 158 D CB 0.238 41.041 40.800 0.003 0.000 0.930 158 D HN 0.417 nan 8.370 nan 0.000 0.521 159 I N -0.583 119.948 120.570 -0.064 0.000 3.526 159 I HA 0.051 4.221 4.170 -0.000 0.000 0.294 159 I C 0.757 176.826 176.117 -0.080 0.000 1.229 159 I CA -0.012 61.180 61.300 -0.179 0.000 1.408 159 I CB 0.818 38.523 38.000 -0.491 0.000 1.127 159 I HN -0.058 nan 8.210 nan 0.000 0.439 160 C N 2.189 121.527 119.300 0.062 0.000 2.330 160 C HA 0.288 4.748 4.460 -0.000 0.000 0.344 160 C C 2.023 177.011 174.990 -0.003 0.000 1.273 160 C CA -0.687 58.405 59.018 0.122 0.000 1.879 160 C CB 0.734 28.625 27.740 0.251 0.000 2.376 160 C HN 0.361 nan 8.230 nan 0.000 0.534 161 V N 2.938 122.756 119.914 -0.160 0.000 3.217 161 V HA 0.124 4.244 4.120 -0.000 0.000 0.264 161 V C 0.939 176.815 176.094 -0.362 0.000 1.135 161 V CA 1.360 63.466 62.300 -0.323 0.000 1.142 161 V CB -0.948 30.560 31.823 -0.525 0.000 0.754 161 V HN 0.786 nan 8.190 nan 0.000 0.484 162 F N 1.054 121.040 119.950 0.059 0.000 2.639 162 F HA 0.467 4.994 4.527 0.000 0.000 0.300 162 F C 0.715 176.550 175.800 0.058 0.000 1.109 162 F CA -0.336 57.694 58.000 0.052 0.000 1.335 162 F CB -0.074 38.953 39.000 0.045 0.000 1.014 162 F HN 0.072 nan 8.300 nan 0.000 0.537 163 T N 0.521 115.188 114.554 0.188 0.000 2.921 163 T HA 0.312 4.662 4.350 -0.000 0.000 0.297 163 T C -0.248 174.535 174.700 0.139 0.000 1.013 163 T CA -0.953 61.246 62.100 0.165 0.000 0.990 163 T CB 2.002 70.966 68.868 0.160 0.000 1.023 163 T HN 0.239 nan 8.240 nan 0.000 0.447 164 N N -0.125 118.666 118.700 0.152 0.000 2.725 164 N HA 0.466 5.206 4.740 -0.000 0.000 0.312 164 N C 0.780 176.397 175.510 0.179 0.000 1.295 164 N CA -0.807 52.313 53.050 0.116 0.000 0.914 164 N CB 1.024 39.555 38.487 0.074 0.000 1.177 164 N HN 0.503 nan 8.380 nan 0.000 0.601 165 T N -4.318 110.230 114.554 -0.010 0.000 3.054 165 T HA 0.093 4.443 4.350 -0.000 0.000 0.255 165 T C 0.403 174.652 174.700 -0.753 0.000 1.035 165 T CA -0.329 61.540 62.100 -0.385 0.000 0.941 165 T CB -0.454 68.196 68.868 -0.364 0.000 1.026 165 T HN 0.450 nan 8.240 nan 0.000 0.533 166 N N 1.784 120.340 118.700 -0.240 0.000 2.402 166 N HA 0.193 4.933 4.740 -0.000 0.000 0.259 166 N C -0.881 174.664 175.510 0.059 0.000 1.167 166 N CA -0.253 52.702 53.050 -0.157 0.000 0.949 166 N CB -0.154 38.310 38.487 -0.039 0.000 1.212 166 N HN 0.410 nan 8.380 nan 0.000 0.493 167 F N 0.648 120.594 119.950 -0.007 0.000 2.375 167 F HA 0.388 4.915 4.527 -0.000 0.000 0.317 167 F C 0.824 176.611 175.800 -0.023 0.000 1.124 167 F CA -0.816 57.171 58.000 -0.021 0.000 1.050 167 F CB 1.446 40.429 39.000 -0.028 0.000 1.314 167 F HN 0.136 nan 8.300 nan 0.000 0.511 168 T N 1.689 116.346 114.554 0.172 0.000 3.170 168 T HA 0.520 4.870 4.350 -0.000 0.000 0.315 168 T C -0.794 173.911 174.700 0.008 0.000 0.967 168 T CA -0.465 61.673 62.100 0.065 0.000 1.024 168 T CB 0.964 69.840 68.868 0.014 0.000 1.018 168 T HN 0.292 nan 8.240 nan 0.000 0.449 169 I N 2.170 122.752 120.570 0.020 0.000 2.569 169 I HA 0.569 4.739 4.170 -0.000 0.000 0.296 169 I C -0.536 175.587 176.117 0.011 0.000 1.028 169 I CA -0.968 60.313 61.300 -0.031 0.000 1.082 169 I CB 2.204 40.142 38.000 -0.104 0.000 1.264 169 I HN 0.411 nan 8.210 nan 0.000 0.429 170 E N 5.251 125.449 120.200 -0.004 0.000 2.246 170 E HA 0.351 4.701 4.350 -0.000 0.000 0.266 170 E C -1.289 175.331 176.600 0.034 0.000 0.880 170 E CA -0.550 55.868 56.400 0.031 0.000 0.762 170 E CB 2.655 32.371 29.700 0.027 0.000 1.180 170 E HN 0.676 nan 8.360 nan 0.000 0.416 171 E N 2.355 122.597 120.200 0.070 0.000 2.281 171 E HA 0.582 4.932 4.350 -0.000 0.000 0.262 171 E C -0.531 176.104 176.600 0.058 0.000 0.933 171 E CA -0.934 55.509 56.400 0.072 0.000 0.809 171 E CB 1.734 31.511 29.700 0.129 0.000 1.242 171 E HN 0.215 nan 8.360 nan 0.000 0.418 172 L N 2.833 124.086 121.223 0.049 0.000 2.313 172 L HA 0.354 4.694 4.340 -0.000 0.000 0.273 172 L C -1.953 174.940 176.870 0.037 0.000 1.028 172 L CA -1.983 52.882 54.840 0.043 0.000 0.871 172 L CB 1.059 43.144 42.059 0.043 0.000 1.242 172 L HN 0.512 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 31.712 31.700 0.019 0.000 0.726