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_G 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 0.000 174.703 174.700 0.005 0.000 1.109 1 T CA 0.000 62.117 62.100 0.029 0.000 1.349 1 T CB 0.000 68.870 68.868 0.003 0.000 0.612 2 T N 1.586 116.127 114.554 -0.022 0.000 3.109 2 T HA 0.655 5.005 4.350 0.000 0.000 0.311 2 T C -1.133 173.499 174.700 -0.114 0.000 1.011 2 T CA -0.469 61.595 62.100 -0.061 0.000 1.026 2 T CB 0.593 69.438 68.868 -0.039 0.000 1.047 2 T HN 0.531 nan 8.240 nan 0.000 0.448 3 I N 3.006 123.502 120.570 -0.123 0.000 2.499 3 I HA 0.709 4.879 4.170 0.000 0.000 0.288 3 I C -0.870 175.165 176.117 -0.136 0.000 1.048 3 I CA -1.102 60.107 61.300 -0.152 0.000 1.062 3 I CB 2.159 40.066 38.000 -0.156 0.000 1.238 3 I HN 0.320 nan 8.210 nan 0.000 0.426 4 V N 4.921 124.744 119.914 -0.151 0.000 3.007 4 V HA 0.730 4.850 4.120 0.000 0.000 0.311 4 V C -1.172 174.851 176.094 -0.117 0.000 1.120 4 V CA -0.158 62.068 62.300 -0.122 0.000 0.980 4 V CB 2.525 34.277 31.823 -0.119 0.000 1.033 4 V HN 0.738 nan 8.190 nan 0.000 0.429 5 S N 3.785 119.433 115.700 -0.087 0.000 2.619 5 S HA 0.819 5.289 4.470 0.000 0.000 0.280 5 S C -1.518 173.052 174.600 -0.051 0.000 1.150 5 S CA -0.414 57.744 58.200 -0.071 0.000 0.978 5 S CB 1.567 64.733 63.200 -0.057 0.000 1.041 5 S HN 0.823 nan 8.310 nan 0.000 0.485 6 V N 5.084 124.972 119.914 -0.044 0.000 2.769 6 V HA 0.754 4.874 4.120 0.000 0.000 0.312 6 V C -0.201 175.886 176.094 -0.011 0.000 1.061 6 V CA -0.889 61.395 62.300 -0.026 0.000 0.931 6 V CB 2.039 33.847 31.823 -0.025 0.000 1.010 6 V HN 0.883 nan 8.190 nan 0.000 0.433 7 R N 4.282 124.781 120.500 -0.003 0.000 2.533 7 R HA 0.743 5.083 4.340 0.000 0.000 0.288 7 R C -1.290 175.015 176.300 0.009 0.000 1.039 7 R CA -0.711 55.393 56.100 0.007 0.000 0.909 7 R CB 1.917 32.221 30.300 0.007 0.000 1.195 7 R HN 0.958 nan 8.270 nan 0.000 0.438 8 R N 2.876 123.384 120.500 0.014 0.000 2.560 8 R HA 0.268 4.608 4.340 0.000 0.000 0.267 8 R C -1.425 174.885 176.300 0.016 0.000 1.150 8 R CA -0.607 55.501 56.100 0.013 0.000 0.997 8 R CB 0.790 31.097 30.300 0.012 0.000 1.250 8 R HN 0.777 nan 8.270 nan 0.000 0.433 9 N N 1.802 120.510 118.700 0.014 0.000 2.858 9 N HA -0.111 4.629 4.740 0.000 0.000 0.247 9 N C 0.640 176.159 175.510 0.015 0.000 1.092 9 N CA 1.510 54.568 53.050 0.014 0.000 0.675 9 N CB -1.050 37.446 38.487 0.014 0.000 0.959 9 N HN 1.221 nan 8.380 nan 0.000 0.558 10 G N -1.179 107.631 108.800 0.016 0.000 2.269 10 G HA2 -0.362 3.598 3.960 0.000 0.000 0.277 10 G HA3 -0.362 3.598 3.960 0.000 0.000 0.277 10 G C -0.228 174.685 174.900 0.021 0.000 1.008 10 G CA 0.794 45.905 45.100 0.018 0.000 0.774 10 G HN 0.478 nan 8.290 nan 0.000 0.511 11 Q N -0.792 119.022 119.800 0.023 0.000 2.337 11 Q HA 0.679 5.019 4.340 0.000 0.000 0.266 11 Q C -0.357 175.660 176.000 0.028 0.000 1.023 11 Q CA -0.599 55.221 55.803 0.029 0.000 0.829 11 Q CB 2.712 31.470 28.738 0.034 0.000 1.306 11 Q HN 0.315 nan 8.270 nan 0.000 0.449 12 V N 1.556 121.489 119.914 0.031 0.000 2.709 12 V HA 0.699 4.819 4.120 0.000 0.000 0.308 12 V C -0.450 175.658 176.094 0.024 0.000 1.062 12 V CA -0.786 61.528 62.300 0.024 0.000 0.901 12 V CB 2.252 34.091 31.823 0.026 0.000 1.003 12 V HN 0.508 nan 8.190 nan 0.000 0.425 13 V N 4.019 123.937 119.914 0.006 0.000 2.888 13 V HA 0.640 4.760 4.120 0.000 0.000 0.309 13 V C -0.805 175.261 176.094 -0.046 0.000 1.114 13 V CA -0.664 61.629 62.300 -0.011 0.000 0.940 13 V CB 2.389 34.202 31.823 -0.017 0.000 1.021 13 V HN 0.613 nan 8.190 nan 0.000 0.426 14 V N 2.335 122.215 119.914 -0.057 0.000 2.531 14 V HA 0.939 5.059 4.120 0.000 0.000 0.301 14 V C 0.392 176.412 176.094 -0.124 0.000 1.034 14 V CA -0.101 62.148 62.300 -0.084 0.000 0.865 14 V CB 1.782 33.569 31.823 -0.061 0.000 0.995 14 V HN 1.085 nan 8.190 nan 0.000 0.424 15 G N 2.027 110.726 108.800 -0.169 0.000 2.620 15 G HA2 0.822 4.782 3.960 0.000 0.000 0.301 15 G HA3 0.822 4.782 3.960 0.000 0.000 0.301 15 G C -0.600 174.151 174.900 -0.248 0.000 1.347 15 G CA -0.232 44.739 45.100 -0.215 0.000 0.971 15 G HN 1.099 nan 8.290 nan 0.000 0.488 16 G N -0.089 108.566 108.800 -0.243 0.000 2.708 16 G HA2 0.645 4.605 3.960 0.000 0.000 0.289 16 G HA3 0.645 4.605 3.960 0.000 0.000 0.289 16 G C -0.668 174.149 174.900 -0.137 0.000 1.416 16 G CA -0.424 44.544 45.100 -0.221 0.000 0.829 16 G HN 0.727 nan 8.290 nan 0.000 0.480 17 D N -1.325 119.053 120.400 -0.036 0.000 2.430 17 D HA 0.478 5.118 4.640 0.000 0.000 0.285 17 D C 0.701 177.072 176.300 0.118 0.000 1.210 17 D CA 0.154 54.268 54.000 0.191 0.000 1.080 17 D CB 1.247 42.169 40.800 0.204 0.000 1.134 17 D HN 0.927 nan 8.370 nan 0.000 0.562 18 G N -0.970 107.906 108.800 0.126 0.000 5.129 18 G HA2 0.021 3.981 3.960 0.000 0.000 0.253 18 G HA3 0.021 3.981 3.960 0.000 0.000 0.253 18 G C -0.273 174.673 174.900 0.077 0.000 0.912 18 G CA -0.337 44.811 45.100 0.080 0.000 0.729 18 G HN 0.415 nan 8.290 nan 0.000 0.373 19 Q N 1.309 121.161 119.800 0.087 0.000 2.296 19 Q HA 0.475 4.815 4.340 0.000 0.000 0.257 19 Q C -0.867 175.182 176.000 0.081 0.000 0.942 19 Q CA -0.301 55.554 55.803 0.087 0.000 0.939 19 Q CB 1.724 30.528 28.738 0.111 0.000 1.198 19 Q HN 0.020 nan 8.270 nan 0.000 0.429 20 V N 3.953 123.907 119.914 0.067 0.000 2.288 20 V HA 0.207 4.327 4.120 0.000 0.000 0.266 20 V C -0.206 175.915 176.094 0.046 0.000 1.048 20 V CA -0.463 61.867 62.300 0.050 0.000 0.842 20 V CB 0.866 32.713 31.823 0.040 0.000 1.064 20 V HN 0.704 nan 8.190 nan 0.000 0.472 21 S N 5.117 120.842 115.700 0.041 0.000 2.584 21 S HA 0.624 5.094 4.470 0.000 0.000 0.273 21 S C -0.365 174.231 174.600 -0.006 0.000 1.311 21 S CA -0.382 57.854 58.200 0.060 0.000 1.034 21 S CB 1.493 64.759 63.200 0.110 0.000 0.939 21 S HN 0.517 nan 8.310 nan 0.000 0.513 22 L N 3.050 124.289 121.223 0.026 0.000 2.442 22 L HA 0.609 4.950 4.340 0.000 0.000 0.261 22 L C 0.628 177.514 176.870 0.027 0.000 1.000 22 L CA 0.891 55.732 54.840 0.002 0.000 0.882 22 L CB -0.125 41.938 42.059 0.007 0.000 1.207 22 L HN 0.937 nan 8.230 nan 0.000 0.443 23 G N 4.206 113.009 108.800 0.006 0.000 2.595 23 G HA2 -0.378 3.582 3.960 0.000 0.000 0.297 23 G HA3 -0.378 3.582 3.960 0.000 0.000 0.297 23 G C 0.669 175.667 174.900 0.163 0.000 1.181 23 G CA 0.636 45.768 45.100 0.052 0.000 0.963 23 G HN 0.631 nan 8.290 nan 0.000 0.541 24 N N 1.038 119.833 118.700 0.160 0.000 2.197 24 N HA 0.353 5.093 4.740 0.000 0.000 0.228 24 N C 0.324 175.916 175.510 0.136 0.000 1.212 24 N CA 0.590 53.762 53.050 0.204 0.000 0.883 24 N CB 1.115 39.679 38.487 0.128 0.000 1.107 24 N HN 0.850 nan 8.380 nan 0.000 0.519 25 T N -2.222 112.397 114.554 0.108 0.000 2.937 25 T HA 0.568 4.918 4.350 0.000 0.000 0.283 25 T C -0.164 174.587 174.700 0.084 0.000 1.012 25 T CA -0.619 61.526 62.100 0.075 0.000 0.997 25 T CB 2.094 70.991 68.868 0.049 0.000 1.136 25 T HN -0.298 nan 8.240 nan 0.000 0.551 26 V N 2.564 122.516 119.914 0.063 0.000 2.349 26 V HA 0.301 4.421 4.120 0.000 0.000 0.284 26 V C 1.192 177.310 176.094 0.040 0.000 1.014 26 V CA -0.703 61.635 62.300 0.062 0.000 0.826 26 V CB 1.070 32.932 31.823 0.065 0.000 1.009 26 V HN 1.075 nan 8.190 nan 0.000 0.431 27 M N 3.432 123.052 119.600 0.033 0.000 2.374 27 M HA 0.110 4.590 4.480 0.000 0.000 0.264 27 M C 0.675 176.987 176.300 0.021 0.000 1.067 27 M CA 1.764 57.076 55.300 0.020 0.000 1.103 27 M CB 0.114 32.720 32.600 0.010 0.000 1.402 27 M HN 0.587 nan 8.290 nan 0.000 0.444 28 K N -1.948 118.470 120.400 0.030 0.000 2.610 28 K HA 0.359 4.679 4.320 0.000 0.000 0.278 28 K C -0.315 176.309 176.600 0.040 0.000 0.964 28 K CA -0.048 56.258 56.287 0.031 0.000 0.859 28 K CB 1.127 33.645 32.500 0.029 0.000 1.434 28 K HN -0.049 nan 8.250 nan 0.000 0.410 29 G N 0.951 109.772 108.800 0.036 0.000 3.104 29 G HA2 0.027 3.987 3.960 0.000 0.000 0.237 29 G HA3 0.027 3.987 3.960 0.000 0.000 0.237 29 G C 0.022 174.945 174.900 0.037 0.000 1.035 29 G CA 0.008 45.131 45.100 0.038 0.000 0.844 29 G HN 0.662 nan 8.290 nan 0.000 0.531 30 N N 0.525 119.247 118.700 0.037 0.000 2.389 30 N HA 0.526 5.266 4.740 0.000 0.000 0.260 30 N C 0.474 176.015 175.510 0.051 0.000 1.191 30 N CA -0.051 53.022 53.050 0.038 0.000 0.885 30 N CB 0.778 39.282 38.487 0.028 0.000 1.162 30 N HN 0.182 nan 8.380 nan 0.000 0.512 31 A N 1.079 123.936 122.820 0.062 0.000 2.366 31 A HA 0.417 4.737 4.320 0.000 0.000 0.249 31 A C 0.229 177.852 177.584 0.066 0.000 1.084 31 A CA -0.550 51.536 52.037 0.082 0.000 0.794 31 A CB 0.400 19.462 19.000 0.103 0.000 1.034 31 A HN 0.444 nan 8.150 nan 0.000 0.491 32 R N 1.372 121.919 120.500 0.077 0.000 2.239 32 R HA 0.268 4.608 4.340 0.000 0.000 0.332 32 R C -0.507 175.742 176.300 -0.086 0.000 0.988 32 R CA -0.342 55.765 56.100 0.013 0.000 0.859 32 R CB 1.109 31.431 30.300 0.037 0.000 1.148 32 R HN 0.716 nan 8.270 nan 0.000 0.482 33 K N 0.738 120.994 120.400 -0.241 0.000 2.393 33 K HA 0.125 4.445 4.320 0.000 0.000 0.193 33 K C 0.133 176.126 176.600 -1.011 0.000 1.026 33 K CA 0.341 56.216 56.287 -0.686 0.000 1.064 33 K CB 0.802 33.026 32.500 -0.460 0.000 0.833 33 K HN 0.185 nan 8.250 nan 0.000 0.521 34 V N 1.713 121.329 119.914 -0.498 0.000 2.531 34 V HA 0.405 4.525 4.120 0.000 0.000 0.301 34 V C -0.421 175.577 176.094 -0.160 0.000 1.034 34 V CA -0.986 61.106 62.300 -0.347 0.000 0.865 34 V CB 1.757 33.453 31.823 -0.213 0.000 0.995 34 V HN 0.132 nan 8.190 nan 0.000 0.424 35 R N 2.947 123.411 120.500 -0.060 0.000 2.888 35 R HA 0.715 5.055 4.340 0.000 0.000 0.264 35 R C -0.978 175.422 176.300 0.166 0.000 1.045 35 R CA -1.166 54.973 56.100 0.065 0.000 0.962 35 R CB 2.501 32.850 30.300 0.082 0.000 1.210 35 R HN 0.582 nan 8.270 nan 0.000 0.479 36 R N 0.881 121.477 120.500 0.158 0.000 2.428 36 R HA 0.505 4.845 4.340 0.000 0.000 0.294 36 R C -0.355 176.056 176.300 0.185 0.000 1.000 36 R CA -0.475 55.716 56.100 0.152 0.000 0.960 36 R CB 0.805 31.164 30.300 0.097 0.000 1.076 36 R HN 0.304 nan 8.270 nan 0.000 0.475 37 L N 1.082 122.409 121.223 0.174 0.000 2.235 37 L HA 0.374 4.714 4.340 0.000 0.000 0.260 37 L C 0.031 176.996 176.870 0.158 0.000 1.025 37 L CA -1.221 53.706 54.840 0.144 0.000 0.836 37 L CB 0.762 42.888 42.059 0.111 0.000 1.395 37 L HN 0.657 nan 8.230 nan 0.000 0.443 38 Y N 3.281 123.561 120.300 -0.034 0.000 2.986 38 Y HA -0.356 4.194 4.550 0.000 0.000 0.200 38 Y C 0.111 176.001 175.900 -0.018 0.000 1.324 38 Y CA 0.118 58.190 58.100 -0.046 0.000 0.825 38 Y CB -0.916 37.503 38.460 -0.069 0.000 1.251 38 Y HN 0.767 nan 8.280 nan 0.000 0.413 39 N N 1.625 120.272 118.700 -0.088 0.000 2.671 39 N HA -0.178 4.562 4.740 0.000 0.000 0.261 39 N C 0.717 176.159 175.510 -0.114 0.000 1.053 39 N CA 1.620 54.578 53.050 -0.153 0.000 0.732 39 N CB -1.265 37.039 38.487 -0.305 0.000 0.887 39 N HN 1.331 nan 8.380 nan 0.000 0.546 40 G N -1.030 107.755 108.800 -0.025 0.000 2.450 40 G HA2 -0.261 3.699 3.960 0.000 0.000 0.302 40 G HA3 -0.261 3.699 3.960 0.000 0.000 0.302 40 G C 0.858 175.757 174.900 -0.003 0.000 0.957 40 G CA 1.743 46.844 45.100 0.003 0.000 1.005 40 G HN 1.066 nan 8.290 nan 0.000 0.514 41 K N -1.854 118.548 120.400 0.003 0.000 2.438 41 K HA 0.680 5.000 4.320 0.000 0.000 0.206 41 K C 0.611 177.268 176.600 0.095 0.000 1.081 41 K CA 1.179 57.480 56.287 0.023 0.000 1.053 41 K CB 0.432 32.910 32.500 -0.036 0.000 0.908 41 K HN 1.790 nan 8.250 nan 0.000 0.556 42 V N -1.522 118.468 119.914 0.128 0.000 2.789 42 V HA 0.698 4.818 4.120 0.000 0.000 0.311 42 V C -0.531 175.658 176.094 0.159 0.000 1.073 42 V CA -1.273 61.125 62.300 0.164 0.000 0.921 42 V CB 1.698 33.655 31.823 0.224 0.000 1.009 42 V HN 0.140 nan 8.190 nan 0.000 0.426 43 L N 3.518 124.826 121.223 0.142 0.000 2.309 43 L HA 0.916 5.256 4.340 0.000 0.000 0.282 43 L C 0.238 177.195 176.870 0.144 0.000 1.036 43 L CA -0.571 54.340 54.840 0.119 0.000 0.806 43 L CB 1.760 43.859 42.059 0.067 0.000 1.220 43 L HN 1.005 nan 8.230 nan 0.000 0.429 44 A N 2.172 125.094 122.820 0.170 0.000 2.381 44 A HA 0.788 5.108 4.320 0.000 0.000 0.299 44 A C -0.347 177.281 177.584 0.074 0.000 1.049 44 A CA -0.371 51.793 52.037 0.210 0.000 0.715 44 A CB 1.708 21.013 19.000 0.507 0.000 1.222 44 A HN 0.759 nan 8.150 nan 0.000 0.428 45 G N 1.128 109.917 108.800 -0.018 0.000 2.513 45 G HA2 0.724 4.684 3.960 0.000 0.000 0.317 45 G HA3 0.724 4.684 3.960 0.000 0.000 0.317 45 G C -0.779 174.043 174.900 -0.129 0.000 1.277 45 G CA -0.595 44.375 45.100 -0.216 0.000 0.955 45 G HN 1.127 nan 8.290 nan 0.000 0.484 46 F N 0.419 120.309 119.950 -0.100 0.000 2.551 46 F HA 0.887 5.414 4.527 0.000 0.000 0.316 46 F C -0.147 175.624 175.800 -0.050 0.000 1.089 46 F CA -1.692 56.266 58.000 -0.071 0.000 0.915 46 F CB 2.375 41.316 39.000 -0.098 0.000 1.186 46 F HN 0.687 nan 8.300 nan 0.000 0.456 47 A N 1.978 124.914 122.820 0.193 0.000 2.427 47 A HA 0.951 5.271 4.320 0.000 0.000 0.298 47 A C -0.173 177.470 177.584 0.100 0.000 1.036 47 A CA -0.091 52.015 52.037 0.114 0.000 0.701 47 A CB 1.087 20.091 19.000 0.007 0.000 1.250 47 A HN 2.132 nan 8.150 nan 0.000 0.412 48 G N 0.374 109.228 108.800 0.089 0.000 2.366 48 G HA2 0.508 4.468 3.960 0.000 0.000 0.190 48 G HA3 0.508 4.468 3.960 0.000 0.000 0.190 48 G C 0.246 175.171 174.900 0.042 0.000 1.299 48 G CA 0.215 45.340 45.100 0.041 0.000 1.056 48 G HN 1.791 nan 8.290 nan 0.000 0.468 49 G N 0.482 109.299 108.800 0.028 0.000 2.354 49 G HA2 0.508 4.468 3.960 0.000 0.000 0.266 49 G HA3 0.508 4.468 3.960 0.000 0.000 0.266 49 G C 1.488 176.403 174.900 0.026 0.000 1.242 49 G CA 1.506 46.613 45.100 0.011 0.000 0.923 49 G HN 1.804 nan 8.290 nan 0.000 0.476 50 T N 1.210 115.765 114.554 0.002 0.000 2.701 50 T HA -0.365 3.985 4.350 0.000 0.000 0.265 50 T C 2.371 176.991 174.700 -0.133 0.000 1.032 50 T CA 2.235 64.308 62.100 -0.046 0.000 1.158 50 T CB -0.412 68.392 68.868 -0.106 0.000 0.854 50 T HN 0.747 nan 8.240 nan 0.000 0.463 51 A N 2.282 125.044 122.820 -0.097 0.000 1.838 51 A HA 0.043 4.363 4.320 0.000 0.000 0.215 51 A C 2.104 179.703 177.584 0.025 0.000 1.273 51 A CA 1.465 53.453 52.037 -0.080 0.000 0.602 51 A CB -1.142 17.826 19.000 -0.053 0.000 0.934 51 A HN 0.454 nan 8.150 nan 0.000 0.461 52 D N 0.195 120.616 120.400 0.036 0.000 2.244 52 D HA -0.183 4.457 4.640 0.000 0.000 0.197 52 D C 2.026 178.380 176.300 0.091 0.000 1.006 52 D CA 1.743 55.785 54.000 0.070 0.000 0.888 52 D CB -0.259 40.575 40.800 0.056 0.000 0.912 52 D HN 0.460 nan 8.370 nan 0.000 0.452 53 A N 0.180 123.050 122.820 0.084 0.000 1.834 53 A HA -0.211 4.109 4.320 0.000 0.000 0.216 53 A C 1.989 179.551 177.584 -0.037 0.000 1.203 53 A CA 1.405 53.470 52.037 0.047 0.000 0.621 53 A CB -1.188 17.857 19.000 0.075 0.000 0.841 53 A HN 0.157 nan 8.150 nan 0.000 0.446 54 F N 0.562 120.287 119.950 -0.375 0.000 2.043 54 F HA -0.216 4.311 4.527 0.000 0.000 0.297 54 F C 3.078 178.882 175.800 0.006 0.000 1.121 54 F CA 1.918 59.769 58.000 -0.249 0.000 1.199 54 F CB -1.400 37.478 39.000 -0.204 0.000 0.968 54 F HN 0.379 nan 8.300 nan 0.000 0.478 55 T N -0.068 114.611 114.554 0.209 0.000 2.760 55 T HA -0.244 4.106 4.350 0.000 0.000 0.269 55 T C 2.129 176.923 174.700 0.157 0.000 1.047 55 T CA 1.642 63.834 62.100 0.153 0.000 1.139 55 T CB -0.563 68.371 68.868 0.111 0.000 0.855 55 T HN 0.321 nan 8.240 nan 0.000 0.471 56 L N -0.938 120.390 121.223 0.174 0.000 2.007 56 L HA 0.134 4.474 4.340 0.000 0.000 0.205 56 L C 2.377 179.381 176.870 0.224 0.000 1.073 56 L CA 1.983 56.950 54.840 0.211 0.000 0.744 56 L CB -0.684 41.488 42.059 0.189 0.000 0.898 56 L HN 0.406 nan 8.230 nan 0.000 0.435 57 F N 1.254 121.216 119.950 0.020 0.000 2.147 57 F HA -0.323 4.204 4.527 0.000 0.000 0.301 57 F C 2.241 178.082 175.800 0.069 0.000 1.084 57 F CA 2.158 60.171 58.000 0.022 0.000 1.268 57 F CB -0.102 38.780 39.000 -0.197 0.000 1.009 57 F HN 0.194 nan 8.300 nan 0.000 0.486 58 E N -0.179 120.039 120.200 0.031 0.000 2.274 58 E HA -0.140 4.210 4.350 0.000 0.000 0.194 58 E C 1.968 178.528 176.600 -0.067 0.000 0.996 58 E CA 0.765 57.115 56.400 -0.083 0.000 0.840 58 E CB -0.099 29.645 29.700 0.074 0.000 0.772 58 E HN 0.355 nan 8.360 nan 0.000 0.491 59 L N -0.424 120.813 121.223 0.023 0.000 2.131 59 L HA -0.059 4.281 4.340 0.000 0.000 0.206 59 L C 1.882 178.778 176.870 0.043 0.000 1.087 59 L CA 1.138 55.995 54.840 0.028 0.000 0.767 59 L CB -0.389 41.711 42.059 0.068 0.000 0.917 59 L HN 0.148 nan 8.230 nan 0.000 0.441 60 F N 0.391 120.296 119.950 -0.075 0.000 2.365 60 F HA -0.164 4.363 4.527 0.000 0.000 0.300 60 F C 2.337 178.050 175.800 -0.143 0.000 1.090 60 F CA 1.465 59.420 58.000 -0.074 0.000 1.408 60 F CB -0.044 38.926 39.000 -0.050 0.000 1.060 60 F HN 0.278 nan 8.300 nan 0.000 0.534 61 E N 0.338 120.378 120.200 -0.265 0.000 2.021 61 E HA -0.156 4.194 4.350 0.000 0.000 0.189 61 E C 2.667 179.090 176.600 -0.295 0.000 0.980 61 E CA 1.413 57.595 56.400 -0.363 0.000 0.803 61 E CB -0.258 29.244 29.700 -0.331 0.000 0.766 61 E HN 0.257 nan 8.360 nan 0.000 0.449 62 R N 1.199 121.583 120.500 -0.193 0.000 2.165 62 R HA -0.277 4.063 4.340 0.000 0.000 0.254 62 R C 2.104 178.301 176.300 -0.171 0.000 1.153 62 R CA 2.366 58.378 56.100 -0.147 0.000 0.971 62 R CB -1.461 28.780 30.300 -0.098 0.000 0.878 62 R HN 0.087 nan 8.270 nan 0.000 0.449 63 K N 0.005 120.292 120.400 -0.189 0.000 2.025 63 K HA 0.145 4.465 4.320 0.000 0.000 0.207 63 K C 2.213 178.680 176.600 -0.222 0.000 1.049 63 K CA 1.355 57.556 56.287 -0.143 0.000 0.933 63 K CB -0.339 32.068 32.500 -0.155 0.000 0.714 63 K HN 0.442 nan 8.250 nan 0.000 0.438 64 L N 0.741 121.670 121.223 -0.490 0.000 2.012 64 L HA -0.219 4.121 4.340 0.000 0.000 0.210 64 L C 2.221 178.740 176.870 -0.585 0.000 1.073 64 L CA 1.288 55.774 54.840 -0.589 0.000 0.748 64 L CB -0.403 41.249 42.059 -0.678 0.000 0.891 64 L HN 0.260 nan 8.230 nan 0.000 0.431 65 E N -0.283 119.656 120.200 -0.434 0.000 2.130 65 E HA -0.266 4.084 4.350 0.000 0.000 0.196 65 E C 2.138 178.557 176.600 -0.301 0.000 0.998 65 E CA 1.550 57.752 56.400 -0.331 0.000 0.806 65 E CB -0.232 29.362 29.700 -0.176 0.000 0.738 65 E HN 0.540 nan 8.360 nan 0.000 0.459 66 M N -0.495 118.942 119.600 -0.270 0.000 2.492 66 M HA -0.089 4.391 4.480 0.000 0.000 0.262 66 M C 0.196 176.146 176.300 -0.583 0.000 1.090 66 M CA 0.912 56.001 55.300 -0.352 0.000 1.110 66 M CB 0.104 32.517 32.600 -0.312 0.000 1.407 66 M HN 0.021 nan 8.290 nan 0.000 0.470 67 H N -0.074 118.820 119.070 -0.294 0.000 2.551 67 H HA 0.234 4.790 4.556 0.000 0.000 0.238 67 H C -0.410 174.621 175.328 -0.496 0.000 1.345 67 H CA -0.372 55.508 56.048 -0.279 0.000 1.105 67 H CB -0.165 29.497 29.762 -0.165 0.000 1.805 67 H HN 0.176 nan 8.280 nan 0.000 0.553 68 Q N 0.121 119.676 119.800 -0.409 0.000 2.407 68 Q HA -0.268 4.072 4.340 0.000 0.000 0.277 68 Q C 1.059 176.730 176.000 -0.549 0.000 1.161 68 Q CA 0.808 56.358 55.803 -0.421 0.000 0.924 68 Q CB -1.900 26.569 28.738 -0.448 0.000 1.318 68 Q HN 0.921 nan 8.270 nan 0.000 0.513 69 G N 0.584 108.872 108.800 -0.853 0.000 2.305 69 G HA2 -0.302 3.658 3.960 0.000 0.000 0.287 69 G HA3 -0.302 3.658 3.960 0.000 0.000 0.287 69 G C -0.219 174.583 174.900 -0.163 0.000 1.036 69 G CA 0.403 45.087 45.100 -0.692 0.000 0.887 69 G HN 0.611 nan 8.290 nan 0.000 0.505 70 H N 0.518 119.542 119.070 -0.077 0.000 3.109 70 H HA 0.177 4.733 4.556 0.000 0.000 0.266 70 H C 1.698 177.013 175.328 -0.020 0.000 1.334 70 H CA -0.363 55.677 56.048 -0.012 0.000 1.456 70 H CB 0.641 30.400 29.762 -0.005 0.000 1.587 70 H HN 0.205 nan 8.280 nan 0.000 0.500 71 L N 3.559 124.871 121.223 0.147 0.000 1.980 71 L HA -0.289 4.051 4.340 0.000 0.000 0.232 71 L C 2.068 179.041 176.870 0.171 0.000 1.092 71 L CA 1.748 56.693 54.840 0.175 0.000 0.808 71 L CB -0.658 41.511 42.059 0.183 0.000 0.908 71 L HN 0.464 nan 8.230 nan 0.000 0.442 72 L N 0.390 121.686 121.223 0.122 0.000 1.976 72 L HA -0.324 4.016 4.340 0.000 0.000 0.223 72 L C 2.788 179.694 176.870 0.060 0.000 1.081 72 L CA 2.756 57.645 54.840 0.081 0.000 0.784 72 L CB -1.206 40.877 42.059 0.039 0.000 0.896 72 L HN 0.520 nan 8.230 nan 0.000 0.438 73 K N -0.712 119.704 120.400 0.027 0.000 1.987 73 K HA -0.203 4.117 4.320 0.000 0.000 0.216 73 K C 2.043 178.581 176.600 -0.104 0.000 1.051 73 K CA 2.269 58.527 56.287 -0.047 0.000 0.942 73 K CB -0.185 32.278 32.500 -0.061 0.000 0.722 73 K HN 0.299 nan 8.250 nan 0.000 0.444 74 S N 0.746 116.369 115.700 -0.128 0.000 2.393 74 S HA -0.329 4.141 4.470 0.000 0.000 0.235 74 S C 2.073 176.700 174.600 0.045 0.000 1.061 74 S CA 1.765 59.864 58.200 -0.169 0.000 1.129 74 S CB -0.861 62.178 63.200 -0.267 0.000 1.011 74 S HN 0.612 nan 8.310 nan 0.000 0.436 75 A N 1.065 124.043 122.820 0.264 0.000 1.884 75 A HA -0.155 4.165 4.320 0.000 0.000 0.219 75 A C 2.410 180.092 177.584 0.164 0.000 1.197 75 A CA 2.261 54.490 52.037 0.320 0.000 0.637 75 A CB -1.218 17.914 19.000 0.220 0.000 0.827 75 A HN 0.386 nan 8.150 nan 0.000 0.450 76 V N -0.041 119.923 119.914 0.083 0.000 2.295 76 V HA -0.239 3.881 4.120 0.000 0.000 0.246 76 V C 2.572 178.697 176.094 0.051 0.000 1.049 76 V CA 2.126 64.458 62.300 0.055 0.000 1.024 76 V CB -0.898 30.934 31.823 0.016 0.000 0.648 76 V HN 0.513 nan 8.190 nan 0.000 0.447 77 E N 0.038 120.229 120.200 -0.015 0.000 2.070 77 E HA -0.248 4.102 4.350 0.000 0.000 0.197 77 E C 2.154 178.774 176.600 0.034 0.000 1.004 77 E CA 1.570 57.944 56.400 -0.042 0.000 0.805 77 E CB -0.512 29.068 29.700 -0.199 0.000 0.744 77 E HN 0.454 nan 8.360 nan 0.000 0.451 78 L N 0.955 122.233 121.223 0.093 0.000 1.989 78 L HA -0.152 4.188 4.340 0.000 0.000 0.211 78 L C 2.252 179.301 176.870 0.299 0.000 1.071 78 L CA 2.500 57.439 54.840 0.164 0.000 0.749 78 L CB -1.196 41.046 42.059 0.306 0.000 0.890 78 L HN 0.056 nan 8.230 nan 0.000 0.431 79 A N 0.576 123.621 122.820 0.375 0.000 1.873 79 A HA -0.306 4.014 4.320 0.000 0.000 0.218 79 A C 2.204 180.011 177.584 0.371 0.000 1.193 79 A CA 2.519 54.831 52.037 0.458 0.000 0.629 79 A CB -0.899 18.220 19.000 0.198 0.000 0.826 79 A HN 0.708 nan 8.150 nan 0.000 0.447 80 K N -0.916 119.595 120.400 0.185 0.000 2.520 80 K HA -0.152 4.168 4.320 0.000 0.000 0.197 80 K C 0.318 176.972 176.600 0.090 0.000 1.043 80 K CA 1.622 57.980 56.287 0.119 0.000 0.944 80 K CB -0.282 32.254 32.500 0.059 0.000 0.770 80 K HN 0.218 nan 8.250 nan 0.000 0.480 81 D N -0.487 119.948 120.400 0.059 0.000 2.336 81 D HA 0.003 4.643 4.640 0.000 0.000 0.229 81 D C 0.309 176.494 176.300 -0.192 0.000 1.061 81 D CA 0.331 54.257 54.000 -0.124 0.000 0.875 81 D CB 0.075 40.704 40.800 -0.285 0.000 0.904 81 D HN 0.396 nan 8.370 nan 0.000 0.525 82 W N 0.032 121.337 121.300 0.008 0.000 2.968 82 W HA 0.124 4.784 4.660 0.000 0.000 0.253 82 W C 0.140 176.662 176.519 0.004 0.000 1.150 82 W CA -0.259 57.090 57.345 0.007 0.000 1.463 82 W CB 0.237 29.701 29.460 0.007 0.000 0.906 82 W HN -0.148 nan 8.180 nan 0.000 0.650 83 R N 1.521 122.153 120.500 0.220 0.000 3.268 83 R HA 0.250 4.590 4.340 0.000 0.000 0.217 83 R C -0.283 176.063 176.300 0.076 0.000 1.568 83 R CA 0.712 56.888 56.100 0.126 0.000 1.322 83 R CB -0.386 29.972 30.300 0.097 0.000 1.280 83 R HN -0.208 nan 8.270 nan 0.000 0.667 84 T N -2.312 112.282 114.554 0.066 0.000 2.630 84 T HA 0.137 4.487 4.350 0.000 0.000 0.300 84 T C 0.008 174.728 174.700 0.033 0.000 1.261 84 T CA -0.860 61.262 62.100 0.037 0.000 1.060 84 T CB 0.808 69.687 68.868 0.018 0.000 1.670 84 T HN 0.114 nan 8.240 nan 0.000 0.473 85 D N 0.249 120.660 120.400 0.019 0.000 2.123 85 D HA 0.043 4.683 4.640 0.000 0.000 0.200 85 D C 0.801 177.111 176.300 0.015 0.000 0.976 85 D CA 0.920 54.929 54.000 0.016 0.000 0.831 85 D CB -0.016 40.789 40.800 0.009 0.000 0.974 85 D HN 0.083 nan 8.370 nan 0.000 0.469 86 R N 0.736 121.239 120.500 0.006 0.000 2.615 86 R HA 0.657 4.997 4.340 0.000 0.000 0.270 86 R C 0.260 176.562 176.300 0.004 0.000 1.081 86 R CA -0.307 55.790 56.100 -0.004 0.000 1.154 86 R CB 0.578 30.863 30.300 -0.026 0.000 1.063 86 R HN 0.114 nan 8.270 nan 0.000 0.519 87 A N 0.685 123.505 122.820 -0.001 0.000 2.464 87 A HA 0.699 5.019 4.320 0.000 0.000 0.268 87 A C -0.171 177.377 177.584 -0.061 0.000 1.244 87 A CA -0.556 51.496 52.037 0.024 0.000 0.871 87 A CB 1.158 20.200 19.000 0.069 0.000 1.400 87 A HN 0.606 nan 8.150 nan 0.000 0.455 88 L N -0.948 120.254 121.223 -0.036 0.000 3.573 88 L HA 0.383 4.723 4.340 0.000 0.000 0.335 88 L C -0.456 176.467 176.870 0.088 0.000 1.321 88 L CA -0.077 54.668 54.840 -0.158 0.000 1.009 88 L CB -0.222 41.391 42.059 -0.743 0.000 1.417 88 L HN 0.884 nan 8.230 nan 0.000 0.619 89 R N -0.432 120.160 120.500 0.154 0.000 1.375 89 R HA -0.129 4.211 4.340 0.000 0.000 0.445 89 R C -0.272 176.184 176.300 0.260 0.000 1.333 89 R CA 0.858 57.058 56.100 0.166 0.000 1.298 89 R CB -0.827 29.543 30.300 0.117 0.000 3.461 89 R HN 0.165 nan 8.270 nan 0.000 0.516 90 K N 2.541 123.034 120.400 0.155 0.000 2.250 90 K HA 0.394 4.714 4.320 0.000 0.000 0.285 90 K C -0.211 176.447 176.600 0.096 0.000 1.097 90 K CA -0.324 56.029 56.287 0.109 0.000 0.913 90 K CB 0.440 32.967 32.500 0.046 0.000 1.179 90 K HN 0.318 nan 8.250 nan 0.000 0.462 91 L N 2.750 124.049 121.223 0.127 0.000 2.369 91 L HA 0.150 4.490 4.340 0.000 0.000 0.279 91 L C 1.032 177.923 176.870 0.035 0.000 1.108 91 L CA -0.069 54.834 54.840 0.106 0.000 0.852 91 L CB 1.386 43.555 42.059 0.183 0.000 1.169 91 L HN 0.644 nan 8.230 nan 0.000 0.452 92 E N 3.851 124.069 120.200 0.030 0.000 3.187 92 E HA 0.262 4.612 4.350 0.000 0.000 0.297 92 E C -0.204 176.403 176.600 0.011 0.000 1.515 92 E CA 0.041 56.445 56.400 0.007 0.000 1.641 92 E CB -0.137 29.565 29.700 0.003 0.000 1.314 92 E HN 0.604 nan 8.360 nan 0.000 0.462 93 A N 0.377 123.203 122.820 0.009 0.000 2.586 93 A HA 0.738 5.058 4.320 0.000 0.000 0.290 93 A C -0.808 176.777 177.584 0.002 0.000 1.086 93 A CA -0.735 51.318 52.037 0.026 0.000 0.665 93 A CB 1.326 20.369 19.000 0.073 0.000 1.279 93 A HN 0.183 nan 8.150 nan 0.000 0.423 94 M N 0.695 120.306 119.600 0.018 0.000 2.572 94 M HA 0.596 5.076 4.480 0.000 0.000 0.299 94 M C -1.349 174.964 176.300 0.021 0.000 1.205 94 M CA -0.363 54.928 55.300 -0.015 0.000 0.876 94 M CB 2.151 34.725 32.600 -0.044 0.000 1.728 94 M HN 0.573 nan 8.290 nan 0.000 0.458 95 L N 2.120 123.328 121.223 -0.025 0.000 2.341 95 L HA 0.671 5.011 4.340 0.000 0.000 0.267 95 L C -1.172 175.649 176.870 -0.082 0.000 1.009 95 L CA -0.826 54.003 54.840 -0.020 0.000 0.819 95 L CB 2.650 44.670 42.059 -0.065 0.000 1.323 95 L HN 0.646 nan 8.230 nan 0.000 0.425 96 I N 3.168 123.698 120.570 -0.067 0.000 2.448 96 I HA 0.314 4.484 4.170 0.000 0.000 0.281 96 I C -0.551 175.523 176.117 -0.071 0.000 1.027 96 I CA -0.695 60.556 61.300 -0.081 0.000 1.111 96 I CB 1.883 39.840 38.000 -0.072 0.000 1.236 96 I HN 0.239 nan 8.210 nan 0.000 0.452 97 V N 3.350 123.199 119.914 -0.108 0.000 2.667 97 V HA 1.034 5.154 4.120 0.000 0.000 0.308 97 V C -0.262 175.841 176.094 0.015 0.000 1.048 97 V CA -0.474 61.795 62.300 -0.052 0.000 0.928 97 V CB 1.631 33.331 31.823 -0.206 0.000 1.004 97 V HN 0.782 nan 8.190 nan 0.000 0.444 98 A N 3.078 125.942 122.820 0.074 0.000 2.565 98 A HA 0.750 5.070 4.320 0.000 0.000 0.298 98 A C -1.281 176.359 177.584 0.094 0.000 1.062 98 A CA -0.230 51.849 52.037 0.071 0.000 0.723 98 A CB 1.619 20.640 19.000 0.035 0.000 1.282 98 A HN 1.279 nan 8.150 nan 0.000 0.400 99 D N 1.199 121.657 120.400 0.096 0.000 2.639 99 D HA 0.636 5.276 4.640 0.000 0.000 0.260 99 D C 1.088 177.431 176.300 0.071 0.000 1.079 99 D CA 0.239 54.296 54.000 0.096 0.000 1.113 99 D CB 0.262 41.136 40.800 0.124 0.000 1.412 99 D HN 0.636 nan 8.370 nan 0.000 0.573 100 E N -0.426 119.813 120.200 0.065 0.000 2.108 100 E HA -0.255 4.095 4.350 0.000 0.000 0.203 100 E C 2.049 178.677 176.600 0.047 0.000 1.022 100 E CA 3.646 60.077 56.400 0.051 0.000 0.823 100 E CB -1.434 28.294 29.700 0.047 0.000 0.744 100 E HN 0.749 nan 8.360 nan 0.000 0.456 101 K N 0.033 120.466 120.400 0.055 0.000 2.202 101 K HA 0.178 4.498 4.320 0.000 0.000 0.201 101 K C 1.394 178.019 176.600 0.042 0.000 1.051 101 K CA 1.102 57.416 56.287 0.046 0.000 0.977 101 K CB 0.358 32.887 32.500 0.048 0.000 0.792 101 K HN 0.444 nan 8.250 nan 0.000 0.469 102 E N -1.066 119.165 120.200 0.053 0.000 2.355 102 E HA 0.573 4.923 4.350 0.000 0.000 0.261 102 E C -1.286 175.340 176.600 0.042 0.000 0.943 102 E CA -0.788 55.639 56.400 0.045 0.000 0.806 102 E CB 1.907 31.640 29.700 0.055 0.000 1.286 102 E HN 0.116 nan 8.360 nan 0.000 0.424 103 S N 0.607 116.324 115.700 0.028 0.000 2.689 103 S HA 0.549 5.019 4.470 0.000 0.000 0.274 103 S C -1.608 172.992 174.600 0.000 0.000 1.176 103 S CA -0.492 57.717 58.200 0.014 0.000 1.014 103 S CB 0.342 63.544 63.200 0.004 0.000 1.071 103 S HN 0.271 nan 8.310 nan 0.000 0.478 104 L N 3.712 124.927 121.223 -0.013 0.000 2.277 104 L HA 0.767 5.107 4.340 0.000 0.000 0.254 104 L C -0.917 175.909 176.870 -0.072 0.000 1.044 104 L CA -0.706 54.113 54.840 -0.036 0.000 0.842 104 L CB 2.007 44.049 42.059 -0.029 0.000 1.422 104 L HN 0.752 nan 8.230 nan 0.000 0.422 105 I N 1.647 122.168 120.570 -0.082 0.000 2.548 105 I HA 0.534 4.704 4.170 0.000 0.000 0.287 105 I C -1.552 174.497 176.117 -0.114 0.000 1.103 105 I CA -0.270 60.971 61.300 -0.098 0.000 1.049 105 I CB 1.169 39.123 38.000 -0.076 0.000 1.232 105 I HN 0.427 nan 8.210 nan 0.000 0.429 106 I N 6.357 126.840 120.570 -0.146 0.000 2.474 106 I HA 0.456 4.626 4.170 0.000 0.000 0.294 106 I C 0.231 176.261 176.117 -0.145 0.000 1.005 106 I CA -0.540 60.671 61.300 -0.148 0.000 1.113 106 I CB 2.241 40.137 38.000 -0.174 0.000 1.289 106 I HN 0.533 nan 8.210 nan 0.000 0.436 107 T N 0.599 115.036 114.554 -0.195 0.000 2.945 107 T HA 0.415 4.765 4.350 0.000 0.000 0.286 107 T C 1.074 175.548 174.700 -0.376 0.000 1.025 107 T CA -0.408 61.559 62.100 -0.222 0.000 1.039 107 T CB 1.794 70.531 68.868 -0.217 0.000 1.068 107 T HN 0.737 nan 8.240 nan 0.000 0.497 108 G N 0.518 109.139 108.800 -0.299 0.000 2.471 108 G HA2 -0.035 3.925 3.960 0.000 0.000 0.219 108 G HA3 -0.035 3.925 3.960 0.000 0.000 0.219 108 G C 1.328 175.792 174.900 -0.727 0.000 1.125 108 G CA 0.749 45.638 45.100 -0.351 0.000 0.775 108 G HN 0.972 nan 8.290 nan 0.000 0.548 109 I N -2.296 117.902 120.570 -0.619 0.000 3.001 109 I HA 0.328 4.498 4.170 0.000 0.000 0.268 109 I C 1.250 176.764 176.117 -1.006 0.000 1.267 109 I CA 0.578 61.510 61.300 -0.613 0.000 1.472 109 I CB -0.253 37.563 38.000 -0.307 0.000 1.089 109 I HN 0.182 nan 8.210 nan 0.000 0.468 110 G N 2.982 110.998 108.800 -1.306 0.000 2.683 110 G HA2 -0.119 3.841 3.960 0.000 0.000 0.234 110 G HA3 -0.119 3.841 3.960 0.000 0.000 0.234 110 G C -0.965 173.748 174.900 -0.312 0.000 1.135 110 G CA -0.027 44.455 45.100 -1.029 0.000 0.975 110 G HN 0.795 nan 8.290 nan 0.000 0.511 111 D N -1.593 118.648 120.400 -0.266 0.000 2.736 111 D HA 0.608 5.248 4.640 0.000 0.000 0.223 111 D C 0.031 176.272 176.300 -0.097 0.000 1.231 111 D CA -0.255 53.673 54.000 -0.121 0.000 0.818 111 D CB 1.434 42.166 40.800 -0.114 0.000 1.587 111 D HN 1.045 nan 8.370 nan 0.000 0.463 112 V N -1.401 118.484 119.914 -0.048 0.000 2.713 112 V HA 0.938 5.058 4.120 0.000 0.000 0.307 112 V C -0.369 175.699 176.094 -0.042 0.000 1.052 112 V CA -0.752 61.523 62.300 -0.041 0.000 0.967 112 V CB 1.647 33.466 31.823 -0.007 0.000 1.019 112 V HN 0.545 nan 8.190 nan 0.000 0.459 113 V N 2.837 122.724 119.914 -0.045 0.000 2.777 113 V HA 0.424 4.544 4.120 0.000 0.000 0.306 113 V C -0.492 175.583 176.094 -0.033 0.000 1.112 113 V CA -0.497 61.779 62.300 -0.039 0.000 0.917 113 V CB 1.866 33.660 31.823 -0.049 0.000 1.018 113 V HN 1.048 nan 8.190 nan 0.000 0.426 114 Q N 3.932 123.718 119.800 -0.024 0.000 2.230 114 Q HA 0.473 4.813 4.340 0.000 0.000 0.248 114 Q C -2.344 173.644 176.000 -0.020 0.000 0.915 114 Q CA -1.631 54.162 55.803 -0.018 0.000 0.900 114 Q CB 1.671 30.402 28.738 -0.011 0.000 1.229 114 Q HN 0.481 nan 8.270 nan 0.000 0.439 115 P HA 0.050 nan 4.420 nan 0.000 0.274 115 P C -0.232 177.059 177.300 -0.015 0.000 1.260 115 P CA 0.027 63.115 63.100 -0.019 0.000 0.793 115 P CB 0.335 32.025 31.700 -0.017 0.000 1.048 116 E N -0.262 119.929 120.200 -0.014 0.000 3.188 116 E HA 0.390 4.740 4.350 0.000 0.000 0.262 116 E C 1.758 178.353 176.600 -0.008 0.000 1.341 116 E CA 0.391 56.784 56.400 -0.011 0.000 1.140 116 E CB -1.472 28.221 29.700 -0.011 0.000 1.306 116 E HN 0.481 nan 8.360 nan 0.000 0.694 117 E N 0.180 120.376 120.200 -0.006 0.000 2.130 117 E HA -0.255 4.095 4.350 0.000 0.000 0.196 117 E C 1.564 178.161 176.600 -0.004 0.000 0.998 117 E CA 2.203 58.601 56.400 -0.004 0.000 0.806 117 E CB -1.094 28.604 29.700 -0.003 0.000 0.738 117 E HN 0.756 nan 8.360 nan 0.000 0.459 118 D N -2.047 118.350 120.400 -0.005 0.000 2.371 118 D HA 0.233 4.873 4.640 0.000 0.000 0.221 118 D C 1.109 177.406 176.300 -0.005 0.000 0.986 118 D CA 1.350 55.347 54.000 -0.004 0.000 0.899 118 D CB -0.614 40.183 40.800 -0.005 0.000 0.902 118 D HN 0.945 nan 8.370 nan 0.000 0.530 119 Q N -0.452 119.343 119.800 -0.007 0.000 2.457 119 Q HA -0.144 4.196 4.340 0.000 0.000 0.333 119 Q C -0.185 175.807 176.000 -0.012 0.000 1.448 119 Q CA 1.390 57.188 55.803 -0.008 0.000 0.891 119 Q CB -2.909 25.827 28.738 -0.003 0.000 1.142 119 Q HN 0.691 nan 8.270 nan 0.000 0.375 120 I N -0.123 120.436 120.570 -0.017 0.000 2.569 120 I HA 0.797 4.967 4.170 0.000 0.000 0.290 120 I C 0.089 176.187 176.117 -0.031 0.000 1.088 120 I CA -1.190 60.095 61.300 -0.024 0.000 1.047 120 I CB 2.141 40.128 38.000 -0.022 0.000 1.237 120 I HN 0.468 nan 8.210 nan 0.000 0.421 121 L N 5.234 126.433 121.223 -0.041 0.000 2.422 121 L HA 0.916 5.256 4.340 0.000 0.000 0.264 121 L C -0.655 176.179 176.870 -0.061 0.000 0.984 121 L CA -0.621 54.190 54.840 -0.048 0.000 0.819 121 L CB 2.241 44.270 42.059 -0.049 0.000 1.330 121 L HN 0.713 nan 8.230 nan 0.000 0.410 122 A N 3.669 126.450 122.820 -0.065 0.000 2.488 122 A HA 0.918 5.238 4.320 0.000 0.000 0.298 122 A C -1.116 176.419 177.584 -0.081 0.000 1.044 122 A CA -0.449 51.542 52.037 -0.078 0.000 0.693 122 A CB 1.785 20.739 19.000 -0.076 0.000 1.272 122 A HN 0.715 nan 8.150 nan 0.000 0.402 123 I N -1.069 119.449 120.570 -0.086 0.000 3.074 123 I HA 0.989 5.160 4.170 0.000 0.000 0.310 123 I C 0.239 176.306 176.117 -0.083 0.000 1.153 123 I CA -0.505 60.746 61.300 -0.080 0.000 0.993 123 I CB 2.220 40.179 38.000 -0.068 0.000 1.237 123 I HN 1.951 nan 8.210 nan 0.000 0.443 124 G N 2.220 110.976 108.800 -0.075 0.000 2.462 124 G HA2 -0.074 3.886 3.960 0.000 0.000 0.685 124 G HA3 -0.074 3.886 3.960 0.000 0.000 0.685 124 G C 0.183 175.033 174.900 -0.083 0.000 1.295 124 G CA -0.092 44.969 45.100 -0.065 0.000 0.941 124 G HN 1.304 nan 8.290 nan 0.000 0.554 125 S N -1.045 114.622 115.700 -0.055 0.000 2.368 125 S HA 0.143 4.613 4.470 0.000 0.000 0.224 125 S C 2.203 176.702 174.600 -0.168 0.000 1.029 125 S CA 2.053 60.222 58.200 -0.053 0.000 0.988 125 S CB -0.261 62.981 63.200 0.071 0.000 0.838 125 S HN 2.156 nan 8.310 nan 0.000 0.462 126 G N 0.583 109.307 108.800 -0.128 0.000 3.379 126 G HA2 0.477 4.437 3.960 0.000 0.000 0.253 126 G HA3 0.477 4.437 3.960 0.000 0.000 0.253 126 G C 0.903 175.641 174.900 -0.269 0.000 1.262 126 G CA 0.096 45.057 45.100 -0.231 0.000 0.959 126 G HN 0.563 nan 8.290 nan 0.000 0.524 127 G N 1.927 110.569 108.800 -0.265 0.000 2.604 127 G HA2 -0.263 3.697 3.960 0.000 0.000 0.216 127 G HA3 -0.263 3.697 3.960 0.000 0.000 0.216 127 G C 1.657 176.451 174.900 -0.177 0.000 1.265 127 G CA 0.854 45.844 45.100 -0.184 0.000 0.804 127 G HN 0.416 nan 8.290 nan 0.000 0.579 128 N N 0.274 118.838 118.700 -0.227 0.000 2.184 128 N HA -0.172 4.568 4.740 0.000 0.000 0.190 128 N C 1.897 177.428 175.510 0.034 0.000 1.011 128 N CA 1.489 54.471 53.050 -0.113 0.000 0.867 128 N CB -0.527 37.894 38.487 -0.111 0.000 0.993 128 N HN 0.655 nan 8.380 nan 0.000 0.433 129 Y N 1.317 121.611 120.300 -0.010 0.000 2.060 129 Y HA -0.175 4.375 4.550 0.000 0.000 0.276 129 Y C 2.787 178.675 175.900 -0.020 0.000 1.127 129 Y CA 0.610 58.704 58.100 -0.010 0.000 1.104 129 Y CB -0.474 37.984 38.460 -0.002 0.000 0.983 129 Y HN 0.045 nan 8.280 nan 0.000 0.483 130 A N 0.310 123.203 122.820 0.122 0.000 1.958 130 A HA -0.269 4.051 4.320 0.000 0.000 0.221 130 A C 2.127 179.714 177.584 0.005 0.000 1.178 130 A CA 2.026 54.079 52.037 0.026 0.000 0.642 130 A CB -1.092 17.884 19.000 -0.041 0.000 0.816 130 A HN 0.503 nan 8.150 nan 0.000 0.453 131 L N -0.075 121.149 121.223 0.002 0.000 1.961 131 L HA -0.105 4.235 4.340 0.000 0.000 0.210 131 L C 2.506 179.385 176.870 0.015 0.000 1.072 131 L CA 2.763 57.599 54.840 -0.006 0.000 0.749 131 L CB -1.102 40.947 42.059 -0.017 0.000 0.889 131 L HN 0.292 nan 8.230 nan 0.000 0.432 132 S N 0.255 115.980 115.700 0.042 0.000 2.381 132 S HA -0.337 4.133 4.470 0.000 0.000 0.230 132 S C 2.054 176.672 174.600 0.030 0.000 1.052 132 S CA 1.688 59.914 58.200 0.044 0.000 1.068 132 S CB -1.034 62.211 63.200 0.075 0.000 0.918 132 S HN 0.743 nan 8.310 nan 0.000 0.448 133 A N 1.732 124.574 122.820 0.036 0.000 1.851 133 A HA 0.035 4.356 4.320 0.000 0.000 0.216 133 A C 2.441 180.030 177.584 0.009 0.000 1.195 133 A CA 2.107 54.157 52.037 0.021 0.000 0.622 133 A CB -1.476 17.539 19.000 0.024 0.000 0.831 133 A HN 0.580 nan 8.150 nan 0.000 0.444 134 A N -0.322 122.498 122.820 0.000 0.000 1.869 134 A HA -0.260 4.060 4.320 0.000 0.000 0.218 134 A C 2.246 179.828 177.584 -0.003 0.000 1.203 134 A CA 1.913 53.945 52.037 -0.009 0.000 0.638 134 A CB -0.687 18.300 19.000 -0.022 0.000 0.831 134 A HN 0.538 nan 8.150 nan 0.000 0.450 135 R N -0.732 119.767 120.500 -0.001 0.000 2.119 135 R HA -0.213 4.127 4.340 0.000 0.000 0.246 135 R C 2.482 178.784 176.300 0.003 0.000 1.146 135 R CA 1.469 57.569 56.100 0.000 0.000 0.962 135 R CB -0.707 29.595 30.300 0.002 0.000 0.863 135 R HN 0.581 nan 8.270 nan 0.000 0.442 136 A N 1.136 123.960 122.820 0.006 0.000 1.858 136 A HA -0.143 4.177 4.320 0.000 0.000 0.216 136 A C 2.058 179.645 177.584 0.006 0.000 1.190 136 A CA 1.192 53.232 52.037 0.006 0.000 0.617 136 A CB -0.426 18.578 19.000 0.008 0.000 0.827 136 A HN 0.104 nan 8.150 nan 0.000 0.443 137 L N -0.327 120.899 121.223 0.006 0.000 2.275 137 L HA -0.081 4.259 4.340 0.000 0.000 0.215 137 L C 2.354 179.228 176.870 0.006 0.000 1.119 137 L CA 1.012 55.856 54.840 0.007 0.000 0.790 137 L CB -0.754 41.310 42.059 0.008 0.000 0.919 137 L HN 0.209 nan 8.230 nan 0.000 0.443 138 V N -1.050 118.866 119.914 0.004 0.000 2.446 138 V HA -0.151 3.969 4.120 0.000 0.000 0.244 138 V C 2.246 178.342 176.094 0.004 0.000 1.039 138 V CA 1.139 63.441 62.300 0.004 0.000 1.045 138 V CB -0.290 31.533 31.823 0.001 0.000 0.681 138 V HN 0.432 nan 8.190 nan 0.000 0.459 139 E N 0.510 120.712 120.200 0.003 0.000 2.152 139 E HA -0.079 4.271 4.350 0.000 0.000 0.192 139 E C 0.887 177.489 176.600 0.004 0.000 0.983 139 E CA 0.852 57.254 56.400 0.003 0.000 0.818 139 E CB -0.022 29.680 29.700 0.003 0.000 0.758 139 E HN 0.540 nan 8.360 nan 0.000 0.467 140 N N 0.431 119.134 118.700 0.005 0.000 2.328 140 N HA 0.041 4.781 4.740 0.000 0.000 0.247 140 N C -0.571 174.942 175.510 0.006 0.000 1.165 140 N CA 0.237 53.290 53.050 0.005 0.000 0.873 140 N CB 1.611 40.101 38.487 0.005 0.000 1.125 140 N HN -0.017 nan 8.380 nan 0.000 0.513 141 T N -0.768 113.791 114.554 0.007 0.000 3.003 141 T HA 0.090 4.440 4.350 0.000 0.000 0.354 141 T C -1.346 173.359 174.700 0.009 0.000 1.651 141 T CA -0.464 61.641 62.100 0.008 0.000 1.103 141 T CB 1.149 70.023 68.868 0.010 0.000 1.450 141 T HN -0.160 nan 8.240 nan 0.000 0.484 142 E N 3.379 123.585 120.200 0.010 0.000 2.422 142 E HA 0.246 4.596 4.350 0.000 0.000 0.267 142 E C 0.179 176.787 176.600 0.013 0.000 1.466 142 E CA -0.113 56.293 56.400 0.010 0.000 1.767 142 E CB -0.116 29.589 29.700 0.008 0.000 1.471 142 E HN 0.519 nan 8.360 nan 0.000 0.446 143 L N 0.868 122.101 121.223 0.016 0.000 2.395 143 L HA 0.101 4.441 4.340 0.000 0.000 0.269 143 L C 0.943 177.829 176.870 0.027 0.000 1.133 143 L CA -0.255 54.599 54.840 0.022 0.000 0.812 143 L CB 1.129 43.202 42.059 0.024 0.000 1.125 143 L HN 0.081 nan 8.230 nan 0.000 0.452 144 S N 1.863 117.584 115.700 0.036 0.000 2.560 144 S HA 0.106 4.576 4.470 0.000 0.000 0.284 144 S C 1.131 175.769 174.600 0.062 0.000 1.327 144 S CA 0.093 58.321 58.200 0.047 0.000 1.055 144 S CB 1.318 64.549 63.200 0.052 0.000 0.868 144 S HN 0.710 nan 8.310 nan 0.000 0.506 145 A N 4.585 127.441 122.820 0.060 0.000 1.865 145 A HA -0.166 4.154 4.320 0.000 0.000 0.217 145 A C 2.190 179.819 177.584 0.075 0.000 1.191 145 A CA 1.979 54.048 52.037 0.052 0.000 0.623 145 A CB -1.474 17.553 19.000 0.045 0.000 0.826 145 A HN 1.090 nan 8.150 nan 0.000 0.444 146 H N 0.352 119.421 119.070 -0.002 0.000 2.319 146 H HA -0.148 4.408 4.556 0.000 0.000 0.297 146 H C 1.886 177.215 175.328 0.001 0.000 1.097 146 H CA 2.159 58.206 56.048 -0.001 0.000 1.285 146 H CB -0.284 29.482 29.762 0.006 0.000 1.368 146 H HN 0.665 nan 8.280 nan 0.000 0.495 147 E N 0.402 120.770 120.200 0.281 0.000 2.058 147 E HA -0.154 4.196 4.350 0.000 0.000 0.194 147 E C 2.662 179.300 176.600 0.064 0.000 0.997 147 E CA 1.264 57.779 56.400 0.191 0.000 0.801 147 E CB -0.038 29.740 29.700 0.130 0.000 0.746 147 E HN 0.509 nan 8.360 nan 0.000 0.450 148 I N 1.068 121.659 120.570 0.035 0.000 2.151 148 I HA -0.305 3.865 4.170 0.000 0.000 0.243 148 I C 2.515 178.608 176.117 -0.040 0.000 1.080 148 I CA 1.062 62.364 61.300 0.002 0.000 1.339 148 I CB -0.534 37.465 38.000 -0.001 0.000 1.039 148 I HN 0.009 nan 8.210 nan 0.000 0.409 149 V N 0.588 120.453 119.914 -0.082 0.000 2.231 149 V HA -0.313 3.807 4.120 0.000 0.000 0.248 149 V C 2.622 178.603 176.094 -0.189 0.000 1.054 149 V CA 2.062 64.268 62.300 -0.157 0.000 1.015 149 V CB -0.716 30.980 31.823 -0.213 0.000 0.638 149 V HN 0.454 nan 8.190 nan 0.000 0.444 150 E N 0.549 120.648 120.200 -0.167 0.000 2.065 150 E HA -0.312 4.038 4.350 0.000 0.000 0.201 150 E C 2.437 179.055 176.600 0.031 0.000 1.016 150 E CA 2.651 59.017 56.400 -0.057 0.000 0.818 150 E CB -0.285 29.444 29.700 0.048 0.000 0.749 150 E HN 0.656 nan 8.360 nan 0.000 0.453 151 K N 0.693 121.111 120.400 0.031 0.000 1.969 151 K HA -0.139 4.181 4.320 0.000 0.000 0.216 151 K C 2.430 179.046 176.600 0.027 0.000 1.048 151 K CA 2.071 58.387 56.287 0.050 0.000 0.948 151 K CB -1.400 31.122 32.500 0.035 0.000 0.726 151 K HN 0.232 nan 8.250 nan 0.000 0.442 152 S N 1.163 116.853 115.700 -0.018 0.000 2.380 152 S HA -0.154 4.316 4.470 0.000 0.000 0.229 152 S C 2.109 176.674 174.600 -0.058 0.000 1.043 152 S CA 1.573 59.757 58.200 -0.028 0.000 1.038 152 S CB -0.476 62.697 63.200 -0.045 0.000 0.872 152 S HN 0.420 nan 8.310 nan 0.000 0.456 153 L N 0.764 121.873 121.223 -0.191 0.000 1.989 153 L HA -0.201 4.139 4.340 0.000 0.000 0.211 153 L C 2.816 179.670 176.870 -0.027 0.000 1.071 153 L CA 1.639 56.255 54.840 -0.373 0.000 0.749 153 L CB -0.500 40.824 42.059 -1.224 0.000 0.890 153 L HN 0.292 nan 8.230 nan 0.000 0.431 154 R N 0.629 121.259 120.500 0.216 0.000 2.113 154 R HA -0.215 4.125 4.340 0.000 0.000 0.231 154 R C 2.352 178.759 176.300 0.178 0.000 1.129 154 R CA 2.062 58.384 56.100 0.370 0.000 0.915 154 R CB -0.432 30.033 30.300 0.276 0.000 0.837 154 R HN 0.210 nan 8.270 nan 0.000 0.430 155 I N 0.633 121.265 120.570 0.103 0.000 2.182 155 I HA -0.397 3.773 4.170 0.000 0.000 0.248 155 I C 2.526 178.687 176.117 0.074 0.000 1.073 155 I CA 1.718 63.055 61.300 0.062 0.000 1.335 155 I CB -0.515 37.509 38.000 0.041 0.000 1.031 155 I HN 0.442 nan 8.210 nan 0.000 0.420 156 A N 0.758 123.644 122.820 0.111 0.000 1.854 156 A HA -0.054 4.266 4.320 0.000 0.000 0.214 156 A C 2.465 180.157 177.584 0.180 0.000 1.192 156 A CA 1.617 53.764 52.037 0.183 0.000 0.611 156 A CB -1.406 17.683 19.000 0.150 0.000 0.832 156 A HN 0.455 nan 8.150 nan 0.000 0.442 157 G N -0.457 108.447 108.800 0.173 0.000 2.479 157 G HA2 -0.228 3.732 3.960 0.000 0.000 0.220 157 G HA3 -0.228 3.732 3.960 0.000 0.000 0.220 157 G C 0.967 175.938 174.900 0.117 0.000 1.115 157 G CA 1.274 46.483 45.100 0.181 0.000 0.757 157 G HN 0.451 nan 8.290 nan 0.000 0.560 158 D N -0.204 120.249 120.400 0.089 0.000 2.323 158 D HA 0.096 4.736 4.640 0.000 0.000 0.209 158 D C 2.279 178.579 176.300 -0.001 0.000 0.973 158 D CA 0.237 54.258 54.000 0.035 0.000 0.874 158 D CB 0.271 41.085 40.800 0.023 0.000 0.930 158 D HN 0.418 nan 8.370 nan 0.000 0.521 159 I N -0.666 119.906 120.570 0.002 0.000 3.790 159 I HA 0.055 4.225 4.170 0.000 0.000 0.305 159 I C 0.719 176.855 176.117 0.032 0.000 1.253 159 I CA -0.013 61.241 61.300 -0.076 0.000 1.355 159 I CB 0.903 38.712 38.000 -0.317 0.000 1.137 159 I HN -0.072 nan 8.210 nan 0.000 0.435 160 C N 2.365 121.753 119.300 0.147 0.000 2.307 160 C HA 0.280 4.740 4.460 0.000 0.000 0.340 160 C C 2.058 177.074 174.990 0.043 0.000 1.275 160 C CA -0.714 58.403 59.018 0.164 0.000 1.811 160 C CB 0.542 28.432 27.740 0.249 0.000 2.372 160 C HN 0.369 nan 8.230 nan 0.000 0.531 161 V N 3.189 123.040 119.914 -0.105 0.000 2.970 161 V HA 0.067 4.187 4.120 0.000 0.000 0.260 161 V C 1.073 177.045 176.094 -0.203 0.000 1.100 161 V CA 1.468 63.626 62.300 -0.236 0.000 1.122 161 V CB -0.951 30.599 31.823 -0.456 0.000 0.721 161 V HN 0.789 nan 8.190 nan 0.000 0.483 162 F N 1.027 121.010 119.950 0.054 0.000 2.641 162 F HA 0.447 4.974 4.527 0.000 0.000 0.302 162 F C 0.795 176.625 175.800 0.049 0.000 1.098 162 F CA -0.310 57.716 58.000 0.044 0.000 1.318 162 F CB -0.186 38.834 39.000 0.034 0.000 1.035 162 F HN 0.085 nan 8.300 nan 0.000 0.551 163 T N 0.556 115.237 114.554 0.211 0.000 2.916 163 T HA 0.327 4.677 4.350 0.000 0.000 0.298 163 T C -0.289 174.501 174.700 0.150 0.000 1.031 163 T CA -0.925 61.278 62.100 0.171 0.000 0.993 163 T CB 2.081 71.045 68.868 0.161 0.000 1.045 163 T HN 0.231 nan 8.240 nan 0.000 0.454 164 N N -0.377 118.416 118.700 0.156 0.000 2.671 164 N HA 0.469 5.209 4.740 0.000 0.000 0.303 164 N C 0.776 176.376 175.510 0.151 0.000 1.277 164 N CA -0.857 52.260 53.050 0.112 0.000 0.933 164 N CB 1.157 39.683 38.487 0.066 0.000 1.190 164 N HN 0.495 nan 8.380 nan 0.000 0.600 165 T N -4.142 110.373 114.554 -0.065 0.000 3.069 165 T HA 0.083 4.433 4.350 0.000 0.000 0.252 165 T C 0.418 174.577 174.700 -0.901 0.000 1.053 165 T CA -0.266 61.533 62.100 -0.501 0.000 0.964 165 T CB -0.467 68.170 68.868 -0.384 0.000 1.005 165 T HN 0.444 nan 8.240 nan 0.000 0.532 166 N N 1.777 120.285 118.700 -0.321 0.000 2.402 166 N HA 0.209 4.949 4.740 0.000 0.000 0.259 166 N C -0.954 174.578 175.510 0.037 0.000 1.167 166 N CA -0.285 52.652 53.050 -0.189 0.000 0.949 166 N CB -0.192 38.263 38.487 -0.052 0.000 1.212 166 N HN 0.416 nan 8.380 nan 0.000 0.493 167 F N 0.516 120.460 119.950 -0.010 0.000 2.411 167 F HA 0.401 4.928 4.527 0.000 0.000 0.324 167 F C 0.822 176.605 175.800 -0.028 0.000 1.086 167 F CA -0.870 57.115 58.000 -0.026 0.000 1.028 167 F CB 1.517 40.496 39.000 -0.034 0.000 1.284 167 F HN 0.112 nan 8.300 nan 0.000 0.501 168 T N 1.760 116.416 114.554 0.169 0.000 3.050 168 T HA 0.552 4.902 4.350 0.000 0.000 0.310 168 T C -0.785 173.913 174.700 -0.003 0.000 0.978 168 T CA -0.471 61.665 62.100 0.060 0.000 1.013 168 T CB 1.026 69.900 68.868 0.011 0.000 1.000 168 T HN 0.301 nan 8.240 nan 0.000 0.447 169 I N 2.303 122.877 120.570 0.006 0.000 2.498 169 I HA 0.513 4.683 4.170 0.000 0.000 0.290 169 I C -0.536 175.581 176.117 0.000 0.000 1.032 169 I CA -0.941 60.331 61.300 -0.047 0.000 1.073 169 I CB 2.151 40.074 38.000 -0.129 0.000 1.251 169 I HN 0.407 nan 8.210 nan 0.000 0.426 170 E N 5.857 126.049 120.200 -0.013 0.000 2.224 170 E HA 0.366 4.716 4.350 0.000 0.000 0.265 170 E C -1.119 175.499 176.600 0.030 0.000 0.878 170 E CA -0.534 55.881 56.400 0.024 0.000 0.759 170 E CB 2.578 32.291 29.700 0.021 0.000 1.164 170 E HN 0.682 nan 8.360 nan 0.000 0.414 171 E N 2.340 122.578 120.200 0.065 0.000 2.281 171 E HA 0.589 4.939 4.350 0.000 0.000 0.262 171 E C -0.521 176.112 176.600 0.054 0.000 0.933 171 E CA -0.932 55.508 56.400 0.068 0.000 0.809 171 E CB 1.664 31.435 29.700 0.119 0.000 1.242 171 E HN 0.211 nan 8.360 nan 0.000 0.418 172 L N 2.648 123.900 121.223 0.048 0.000 2.301 172 L HA 0.365 4.705 4.340 0.000 0.000 0.278 172 L C -1.999 174.893 176.870 0.036 0.000 1.022 172 L CA -2.008 52.857 54.840 0.042 0.000 0.854 172 L CB 1.210 43.295 42.059 0.043 0.000 1.226 172 L HN 0.525 nan 8.230 nan 0.000 0.429 173 P HA 0.000 nan 4.420 nan 0.000 0.216 173 P CA 0.000 63.114 63.100 0.023 0.000 0.800 173 P CB 0.000 31.711 31.700 0.018 0.000 0.726