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 1g3k_1_B DATA FIRST_RESID 1 DATA SEQUENCE TTIVSVRRNG QVVVGGDGQV SLGNTVMKGN ARKVRRLYNG KVLAGFAGGT DATA SEQUENCE ADAFTLFELF ERKLEMHQGH LLKSAVELAK DWRTDRALRK LEAMLIVADE DATA SEQUENCE KESLIITGIG DVVQPEEDQI LAIGSGGNYA LSAARALVEN TELSAHEIVE DATA SEQUENCE KSLRIAGDIC VFTNTNFTIE ELP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.725 174.700 0.042 0.000 1.109 1 T CA 0.000 62.133 62.100 0.055 0.000 1.349 1 T CB 0.000 68.864 68.868 -0.006 0.000 0.612 2 T N 3.272 117.841 114.554 0.025 0.000 3.011 2 T HA 0.622 4.972 4.350 -0.000 0.000 0.303 2 T C -0.968 173.709 174.700 -0.038 0.000 0.997 2 T CA -0.652 61.450 62.100 0.003 0.000 1.007 2 T CB 0.668 69.557 68.868 0.035 0.000 1.017 2 T HN 0.408 nan 8.240 nan 0.000 0.443 3 I N 3.349 123.884 120.570 -0.058 0.000 2.465 3 I HA 0.696 4.866 4.170 -0.000 0.000 0.291 3 I C -0.444 175.629 176.117 -0.073 0.000 1.014 3 I CA -1.060 60.195 61.300 -0.075 0.000 1.093 3 I CB 1.623 39.581 38.000 -0.071 0.000 1.267 3 I HN 0.370 nan 8.210 nan 0.000 0.431 4 V N 4.892 124.752 119.914 -0.090 0.000 2.888 4 V HA 0.715 4.834 4.120 -0.000 0.000 0.309 4 V C -0.926 175.117 176.094 -0.085 0.000 1.114 4 V CA -0.161 62.087 62.300 -0.086 0.000 0.940 4 V CB 2.427 34.190 31.823 -0.100 0.000 1.021 4 V HN 0.875 nan 8.190 nan 0.000 0.426 5 S N 4.215 119.876 115.700 -0.066 0.000 2.538 5 S HA 0.899 5.369 4.470 -0.000 0.000 0.288 5 S C -1.514 173.058 174.600 -0.048 0.000 1.108 5 S CA -0.428 57.738 58.200 -0.057 0.000 0.971 5 S CB 1.726 64.903 63.200 -0.039 0.000 1.041 5 S HN 0.888 nan 8.310 nan 0.000 0.483 6 V N 4.556 124.442 119.914 -0.045 0.000 2.841 6 V HA 0.642 4.762 4.120 -0.000 0.000 0.310 6 V C -0.348 175.735 176.094 -0.018 0.000 1.090 6 V CA -0.905 61.375 62.300 -0.032 0.000 0.930 6 V CB 2.044 33.844 31.823 -0.038 0.000 1.014 6 V HN 0.888 nan 8.190 nan 0.000 0.425 7 R N 3.453 123.947 120.500 -0.010 0.000 2.439 7 R HA 0.779 5.119 4.340 -0.000 0.000 0.310 7 R C -0.867 175.435 176.300 0.002 0.000 0.955 7 R CA -0.673 55.427 56.100 -0.001 0.000 0.853 7 R CB 1.494 31.795 30.300 0.001 0.000 1.171 7 R HN 0.836 nan 8.270 nan 0.000 0.449 8 R N 3.291 123.795 120.500 0.008 0.000 2.566 8 R HA 0.187 4.527 4.340 -0.000 0.000 0.271 8 R C -0.940 175.368 176.300 0.013 0.000 1.071 8 R CA -0.605 55.500 56.100 0.009 0.000 0.915 8 R CB 1.108 31.413 30.300 0.009 0.000 1.228 8 R HN 0.853 nan 8.270 nan 0.000 0.449 9 N N 2.240 120.947 118.700 0.011 0.000 2.686 9 N HA -0.213 4.526 4.740 -0.000 0.000 0.261 9 N C 0.515 176.032 175.510 0.013 0.000 1.001 9 N CA 1.721 54.777 53.050 0.011 0.000 0.764 9 N CB -1.069 37.424 38.487 0.011 0.000 0.898 9 N HN 1.075 nan 8.380 nan 0.000 0.544 10 G N -1.504 107.304 108.800 0.013 0.000 2.168 10 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.263 10 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.263 10 G C -0.216 174.695 174.900 0.018 0.000 0.977 10 G CA 0.624 45.733 45.100 0.015 0.000 0.659 10 G HN 0.520 nan 8.290 nan 0.000 0.533 11 Q N -0.665 119.147 119.800 0.019 0.000 2.365 11 Q HA 0.713 5.053 4.340 -0.000 0.000 0.269 11 Q C -0.604 175.410 176.000 0.023 0.000 1.061 11 Q CA -0.720 55.098 55.803 0.025 0.000 0.816 11 Q CB 2.606 31.364 28.738 0.033 0.000 1.325 11 Q HN 0.534 nan 8.270 nan 0.000 0.446 12 V N 2.260 122.188 119.914 0.023 0.000 2.656 12 V HA 0.693 4.812 4.120 -0.000 0.000 0.307 12 V C -1.177 174.926 176.094 0.014 0.000 1.051 12 V CA -0.578 61.730 62.300 0.014 0.000 0.893 12 V CB 2.101 33.931 31.823 0.011 0.000 0.999 12 V HN 0.542 nan 8.190 nan 0.000 0.426 13 V N 6.175 126.086 119.914 -0.005 0.000 2.735 13 V HA 0.651 4.771 4.120 -0.000 0.000 0.310 13 V C -0.716 175.347 176.094 -0.051 0.000 1.061 13 V CA -0.603 61.683 62.300 -0.025 0.000 0.913 13 V CB 2.193 33.983 31.823 -0.055 0.000 1.005 13 V HN 0.673 nan 8.190 nan 0.000 0.428 14 V N 2.545 122.426 119.914 -0.055 0.000 2.531 14 V HA 0.916 5.036 4.120 -0.000 0.000 0.301 14 V C 0.350 176.394 176.094 -0.083 0.000 1.034 14 V CA -0.143 62.120 62.300 -0.061 0.000 0.865 14 V CB 1.769 33.569 31.823 -0.037 0.000 0.995 14 V HN 1.053 nan 8.190 nan 0.000 0.424 15 G N 2.047 110.780 108.800 -0.110 0.000 2.612 15 G HA2 0.838 4.797 3.960 -0.000 0.000 0.298 15 G HA3 0.838 4.797 3.960 -0.000 0.000 0.298 15 G C -0.616 174.218 174.900 -0.111 0.000 1.336 15 G CA -0.299 44.726 45.100 -0.124 0.000 0.953 15 G HN 1.103 nan 8.290 nan 0.000 0.482 16 G N -0.108 108.656 108.800 -0.062 0.000 2.690 16 G HA2 0.615 4.575 3.960 -0.000 0.000 0.291 16 G HA3 0.615 4.575 3.960 -0.000 0.000 0.291 16 G C -0.926 174.038 174.900 0.107 0.000 1.403 16 G CA -0.451 44.629 45.100 -0.034 0.000 0.864 16 G HN 0.763 nan 8.290 nan 0.000 0.480 17 D N -1.202 119.276 120.400 0.130 0.000 2.469 17 D HA 0.483 5.123 4.640 -0.000 0.000 0.278 17 D C 0.850 177.199 176.300 0.081 0.000 1.231 17 D CA 0.074 54.216 54.000 0.237 0.000 1.075 17 D CB 1.496 42.426 40.800 0.217 0.000 1.121 17 D HN 0.721 nan 8.370 nan 0.000 0.571 18 G N -1.372 107.454 108.800 0.044 0.000 3.695 18 G HA2 0.025 3.985 3.960 -0.000 0.000 0.277 18 G HA3 0.025 3.985 3.960 -0.000 0.000 0.277 18 G C 0.194 175.102 174.900 0.014 0.000 1.001 18 G CA -0.284 44.821 45.100 0.009 0.000 0.837 18 G HN 0.464 nan 8.290 nan 0.000 0.492 19 Q N 1.163 120.982 119.800 0.031 0.000 2.279 19 Q HA 0.497 4.837 4.340 -0.000 0.000 0.256 19 Q C -1.090 174.944 176.000 0.057 0.000 0.937 19 Q CA -0.177 55.656 55.803 0.049 0.000 0.933 19 Q CB 1.543 30.325 28.738 0.074 0.000 1.189 19 Q HN 0.000 nan 8.270 nan 0.000 0.417 20 V N 3.565 123.513 119.914 0.057 0.000 2.409 20 V HA 0.396 4.515 4.120 -0.000 0.000 0.291 20 V C -0.613 175.523 176.094 0.071 0.000 1.020 20 V CA -0.515 61.820 62.300 0.058 0.000 0.848 20 V CB 1.708 33.562 31.823 0.053 0.000 0.990 20 V HN 0.780 nan 8.190 nan 0.000 0.430 21 S N 5.072 120.819 115.700 0.077 0.000 2.568 21 S HA 0.789 5.259 4.470 -0.000 0.000 0.302 21 S C -0.876 173.755 174.600 0.051 0.000 1.082 21 S CA -0.566 57.696 58.200 0.103 0.000 1.009 21 S CB 2.014 65.352 63.200 0.229 0.000 1.069 21 S HN 0.568 nan 8.310 nan 0.000 0.500 22 L N 2.546 123.808 121.223 0.064 0.000 2.372 22 L HA 0.703 5.043 4.340 -0.000 0.000 0.273 22 L C 0.572 177.476 176.870 0.057 0.000 0.989 22 L CA 0.888 55.750 54.840 0.037 0.000 0.841 22 L CB 0.044 42.123 42.059 0.034 0.000 1.225 22 L HN 0.968 nan 8.230 nan 0.000 0.414 23 G N 4.693 113.516 108.800 0.039 0.000 2.583 23 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.292 23 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.292 23 G C 0.426 175.435 174.900 0.182 0.000 1.203 23 G CA 0.426 45.569 45.100 0.072 0.000 0.987 23 G HN 0.692 nan 8.290 nan 0.000 0.554 24 N N 2.290 121.090 118.700 0.166 0.000 2.320 24 N HA 0.310 5.050 4.740 -0.000 0.000 0.237 24 N C 0.460 176.043 175.510 0.122 0.000 1.129 24 N CA 1.103 54.269 53.050 0.193 0.000 0.854 24 N CB 0.434 38.992 38.487 0.117 0.000 1.083 24 N HN 1.036 nan 8.380 nan 0.000 0.504 25 T N -3.591 111.037 114.554 0.123 0.000 2.896 25 T HA 0.511 4.861 4.350 -0.000 0.000 0.297 25 T C -0.309 174.444 174.700 0.090 0.000 1.108 25 T CA -0.697 61.450 62.100 0.080 0.000 1.004 25 T CB 1.930 70.829 68.868 0.053 0.000 1.159 25 T HN -0.254 nan 8.240 nan 0.000 0.499 26 V N 3.301 123.254 119.914 0.064 0.000 2.406 26 V HA 0.274 4.394 4.120 -0.000 0.000 0.272 26 V C 1.128 177.250 176.094 0.047 0.000 1.043 26 V CA -0.490 61.847 62.300 0.062 0.000 0.915 26 V CB 0.859 32.708 31.823 0.043 0.000 0.988 26 V HN 0.966 nan 8.190 nan 0.000 0.466 27 M N 3.079 122.709 119.600 0.049 0.000 2.394 27 M HA 0.200 4.680 4.480 -0.000 0.000 0.266 27 M C 0.726 177.047 176.300 0.036 0.000 1.098 27 M CA 1.018 56.342 55.300 0.040 0.000 1.149 27 M CB 0.333 32.957 32.600 0.041 0.000 1.369 27 M HN 0.538 nan 8.290 nan 0.000 0.450 28 K N -0.628 119.795 120.400 0.038 0.000 2.557 28 K HA 0.353 4.673 4.320 -0.000 0.000 0.257 28 K C -0.306 176.311 176.600 0.028 0.000 0.933 28 K CA -0.275 56.031 56.287 0.033 0.000 0.820 28 K CB 1.773 34.296 32.500 0.039 0.000 1.330 28 K HN 0.021 nan 8.250 nan 0.000 0.432 29 G N 2.056 110.866 108.800 0.016 0.000 3.192 29 G HA2 0.020 3.980 3.960 -0.000 0.000 0.239 29 G HA3 0.020 3.980 3.960 -0.000 0.000 0.239 29 G C 0.085 174.981 174.900 -0.007 0.000 1.084 29 G CA -0.168 44.934 45.100 0.004 0.000 0.784 29 G HN 0.761 nan 8.290 nan 0.000 0.540 30 N N -0.259 118.443 118.700 0.003 0.000 2.480 30 N HA 0.516 5.256 4.740 -0.000 0.000 0.281 30 N C 0.461 175.982 175.510 0.018 0.000 1.381 30 N CA -0.502 52.548 53.050 0.001 0.000 0.903 30 N CB 1.144 39.631 38.487 0.000 0.000 1.274 30 N HN 0.094 nan 8.380 nan 0.000 0.505 31 A N 0.742 123.575 122.820 0.021 0.000 2.425 31 A HA 0.585 4.904 4.320 -0.000 0.000 0.249 31 A C 0.648 178.244 177.584 0.020 0.000 1.084 31 A CA -0.376 51.681 52.037 0.033 0.000 0.781 31 A CB 0.189 19.208 19.000 0.033 0.000 1.019 31 A HN 0.685 nan 8.150 nan 0.000 0.490 32 R N 1.847 122.373 120.500 0.043 0.000 2.198 32 R HA 0.455 4.795 4.340 -0.000 0.000 0.339 32 R C 0.106 176.409 176.300 0.005 0.000 1.020 32 R CA -0.260 55.863 56.100 0.037 0.000 0.864 32 R CB -0.424 29.920 30.300 0.074 0.000 1.105 32 R HN 0.845 nan 8.270 nan 0.000 0.463 33 K N 0.709 121.026 120.400 -0.140 0.000 2.358 33 K HA 0.228 4.548 4.320 -0.000 0.000 0.197 33 K C -0.429 176.003 176.600 -0.280 0.000 1.025 33 K CA 0.244 56.227 56.287 -0.507 0.000 1.104 33 K CB 0.943 33.063 32.500 -0.633 0.000 0.855 33 K HN 0.370 nan 8.250 nan 0.000 0.531 34 V N 1.371 121.265 119.914 -0.033 0.000 2.588 34 V HA 0.646 4.765 4.120 -0.000 0.000 0.304 34 V C -0.120 176.017 176.094 0.072 0.000 1.042 34 V CA -0.931 61.387 62.300 0.030 0.000 0.877 34 V CB 1.528 33.346 31.823 -0.010 0.000 0.996 34 V HN 0.270 nan 8.190 nan 0.000 0.425 35 R N 3.192 123.722 120.500 0.051 0.000 2.855 35 R HA 0.857 5.197 4.340 -0.000 0.000 0.266 35 R C -0.603 175.670 176.300 -0.045 0.000 1.034 35 R CA -0.959 55.154 56.100 0.022 0.000 0.944 35 R CB 1.425 31.755 30.300 0.049 0.000 1.219 35 R HN 0.760 nan 8.270 nan 0.000 0.474 36 R N 0.748 121.239 120.500 -0.015 0.000 2.346 36 R HA 0.700 5.040 4.340 -0.000 0.000 0.311 36 R C -0.506 175.787 176.300 -0.012 0.000 0.983 36 R CA -0.544 55.549 56.100 -0.012 0.000 0.880 36 R CB 1.186 31.495 30.300 0.016 0.000 1.100 36 R HN 0.542 nan 8.270 nan 0.000 0.453 37 L N 1.210 122.432 121.223 -0.002 0.000 2.235 37 L HA 0.402 4.741 4.340 -0.000 0.000 0.260 37 L C 0.105 177.064 176.870 0.148 0.000 1.025 37 L CA -1.180 53.688 54.840 0.047 0.000 0.836 37 L CB 0.666 42.734 42.059 0.015 0.000 1.395 37 L HN 0.659 nan 8.230 nan 0.000 0.443 38 Y N 3.115 123.406 120.300 -0.016 0.000 2.988 38 Y HA -0.345 4.205 4.550 -0.000 0.000 0.193 38 Y C 0.388 176.280 175.900 -0.014 0.000 1.388 38 Y CA 0.325 58.410 58.100 -0.024 0.000 0.904 38 Y CB -0.951 37.484 38.460 -0.042 0.000 1.297 38 Y HN 0.823 nan 8.280 nan 0.000 0.432 39 N N 0.267 118.935 118.700 -0.053 0.000 2.725 39 N HA -0.220 4.520 4.740 -0.000 0.000 0.249 39 N C 0.919 176.397 175.510 -0.054 0.000 1.103 39 N CA 1.873 54.862 53.050 -0.103 0.000 0.707 39 N CB -1.456 36.892 38.487 -0.233 0.000 1.043 39 N HN 1.464 nan 8.380 nan 0.000 0.553 40 G N -0.655 108.146 108.800 0.001 0.000 2.184 40 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.264 40 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.264 40 G C 0.797 175.712 174.900 0.024 0.000 0.975 40 G CA 0.972 46.080 45.100 0.013 0.000 0.642 40 G HN 0.558 nan 8.290 nan 0.000 0.536 41 K N -0.592 119.831 120.400 0.039 0.000 2.444 41 K HA 0.421 4.741 4.320 -0.000 0.000 0.193 41 K C 0.395 177.059 176.600 0.108 0.000 1.024 41 K CA 0.490 56.817 56.287 0.066 0.000 1.077 41 K CB 1.024 33.563 32.500 0.065 0.000 0.833 41 K HN 0.290 nan 8.250 nan 0.000 0.517 42 V N 2.164 122.147 119.914 0.114 0.000 2.588 42 V HA 0.311 4.431 4.120 -0.000 0.000 0.304 42 V C -0.631 175.486 176.094 0.039 0.000 1.042 42 V CA -0.894 61.467 62.300 0.101 0.000 0.877 42 V CB 2.027 33.941 31.823 0.151 0.000 0.996 42 V HN 0.085 nan 8.190 nan 0.000 0.425 43 L N 4.000 125.233 121.223 0.017 0.000 2.307 43 L HA 0.898 5.238 4.340 -0.000 0.000 0.282 43 L C 0.156 176.984 176.870 -0.069 0.000 1.051 43 L CA -0.420 54.406 54.840 -0.023 0.000 0.804 43 L CB 1.669 43.723 42.059 -0.008 0.000 1.197 43 L HN 0.752 nan 8.230 nan 0.000 0.431 44 A N 1.962 124.696 122.820 -0.143 0.000 2.398 44 A HA 0.821 5.141 4.320 -0.000 0.000 0.301 44 A C -0.370 177.209 177.584 -0.008 0.000 1.041 44 A CA -0.357 51.552 52.037 -0.213 0.000 0.711 44 A CB 1.734 20.253 19.000 -0.802 0.000 1.240 44 A HN 0.757 nan 8.150 nan 0.000 0.420 45 G N 0.643 109.527 108.800 0.140 0.000 2.482 45 G HA2 0.796 4.756 3.960 -0.000 0.000 0.317 45 G HA3 0.796 4.756 3.960 -0.000 0.000 0.317 45 G C -0.904 174.182 174.900 0.310 0.000 1.241 45 G CA -0.611 44.582 45.100 0.156 0.000 0.967 45 G HN 1.417 nan 8.290 nan 0.000 0.482 46 F N -0.181 119.856 119.950 0.144 0.000 2.588 46 F HA 0.838 5.365 4.527 -0.000 0.000 0.310 46 F C -0.301 175.499 175.800 -0.000 0.000 1.082 46 F CA -1.925 56.102 58.000 0.045 0.000 0.929 46 F CB 2.044 40.975 39.000 -0.115 0.000 1.254 46 F HN 0.680 nan 8.300 nan 0.000 0.455 47 A N 2.414 125.303 122.820 0.116 0.000 2.293 47 A HA 0.923 5.243 4.320 -0.000 0.000 0.312 47 A C 0.013 177.696 177.584 0.165 0.000 1.309 47 A CA 0.057 52.122 52.037 0.047 0.000 0.839 47 A CB 0.089 19.099 19.000 0.017 0.000 1.155 47 A HN 2.105 nan 8.150 nan 0.000 0.501 48 G N 0.583 109.517 108.800 0.224 0.000 2.343 48 G HA2 0.547 4.507 3.960 -0.000 0.000 0.289 48 G HA3 0.547 4.507 3.960 -0.000 0.000 0.289 48 G C -0.008 175.008 174.900 0.193 0.000 1.295 48 G CA -0.028 45.174 45.100 0.169 0.000 0.869 48 G HN 1.350 nan 8.290 nan 0.000 0.522 49 G N -1.166 107.669 108.800 0.058 0.000 2.544 49 G HA2 0.508 4.468 3.960 -0.000 0.000 0.242 49 G HA3 0.508 4.468 3.960 -0.000 0.000 0.242 49 G C 1.444 176.291 174.900 -0.088 0.000 1.247 49 G CA 1.248 46.363 45.100 0.024 0.000 0.840 49 G HN 1.687 nan 8.290 nan 0.000 0.578 50 T N -1.087 113.438 114.554 -0.047 0.000 2.821 50 T HA -0.036 4.314 4.350 -0.000 0.000 0.267 50 T C 2.475 177.037 174.700 -0.230 0.000 1.046 50 T CA 1.682 63.650 62.100 -0.221 0.000 1.139 50 T CB -0.204 68.652 68.868 -0.020 0.000 0.871 50 T HN 0.655 nan 8.240 nan 0.000 0.454 51 A N 1.939 124.747 122.820 -0.019 0.000 1.929 51 A HA -0.017 4.303 4.320 -0.000 0.000 0.216 51 A C 2.127 179.670 177.584 -0.069 0.000 1.176 51 A CA 1.500 53.586 52.037 0.081 0.000 0.628 51 A CB -0.697 18.333 19.000 0.050 0.000 0.816 51 A HN 0.449 nan 8.150 nan 0.000 0.444 52 D N 0.305 120.599 120.400 -0.176 0.000 2.117 52 D HA -0.041 4.599 4.640 -0.000 0.000 0.197 52 D C 2.246 178.267 176.300 -0.465 0.000 0.987 52 D CA 1.533 55.380 54.000 -0.254 0.000 0.829 52 D CB -0.420 40.258 40.800 -0.203 0.000 0.961 52 D HN 0.397 nan 8.370 nan 0.000 0.460 53 A N 0.250 122.639 122.820 -0.719 0.000 1.883 53 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 53 A C 2.056 179.075 177.584 -0.942 0.000 1.186 53 A CA 1.079 52.357 52.037 -1.266 0.000 0.624 53 A CB -1.026 16.640 19.000 -2.224 0.000 0.822 53 A HN 0.129 nan 8.150 nan 0.000 0.444 54 F N 0.798 120.444 119.950 -0.506 0.000 2.095 54 F HA -0.168 4.359 4.527 -0.000 0.000 0.298 54 F C 2.826 178.508 175.800 -0.197 0.000 1.104 54 F CA 1.905 59.761 58.000 -0.240 0.000 1.232 54 F CB -1.153 37.756 39.000 -0.153 0.000 0.987 54 F HN 0.166 nan 8.300 nan 0.000 0.475 55 T N 0.570 115.099 114.554 -0.042 0.000 2.708 55 T HA -0.176 4.174 4.350 -0.000 0.000 0.266 55 T C 2.256 176.865 174.700 -0.152 0.000 1.037 55 T CA 1.434 63.480 62.100 -0.090 0.000 1.146 55 T CB -0.598 68.189 68.868 -0.136 0.000 0.865 55 T HN 0.147 nan 8.240 nan 0.000 0.435 56 L N -0.334 120.687 121.223 -0.336 0.000 2.093 56 L HA -0.019 4.321 4.340 -0.000 0.000 0.208 56 L C 2.361 179.188 176.870 -0.072 0.000 1.085 56 L CA 1.085 55.694 54.840 -0.385 0.000 0.755 56 L CB -0.512 41.102 42.059 -0.743 0.000 0.904 56 L HN 0.191 nan 8.230 nan 0.000 0.435 57 F N 0.262 120.147 119.950 -0.108 0.000 2.259 57 F HA -0.148 4.379 4.527 -0.000 0.000 0.298 57 F C 2.582 178.436 175.800 0.090 0.000 1.088 57 F CA 1.003 59.014 58.000 0.018 0.000 1.358 57 F CB -0.730 38.260 39.000 -0.016 0.000 1.040 57 F HN 0.170 nan 8.300 nan 0.000 0.505 58 E N 0.224 120.570 120.200 0.243 0.000 2.077 58 E HA -0.216 4.133 4.350 -0.000 0.000 0.193 58 E C 2.219 178.892 176.600 0.121 0.000 0.989 58 E CA 0.906 57.402 56.400 0.160 0.000 0.800 58 E CB -0.246 29.516 29.700 0.104 0.000 0.746 58 E HN 0.222 nan 8.360 nan 0.000 0.452 59 L N 0.244 121.528 121.223 0.101 0.000 2.093 59 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 59 L C 1.978 178.939 176.870 0.151 0.000 1.085 59 L CA 1.555 56.448 54.840 0.087 0.000 0.755 59 L CB -0.750 41.334 42.059 0.042 0.000 0.904 59 L HN 0.224 nan 8.230 nan 0.000 0.435 60 F N 0.631 120.608 119.950 0.044 0.000 2.171 60 F HA -0.151 4.376 4.527 -0.000 0.000 0.300 60 F C 2.363 178.161 175.800 -0.003 0.000 1.090 60 F CA 1.691 59.716 58.000 0.041 0.000 1.293 60 F CB -0.225 38.828 39.000 0.089 0.000 1.013 60 F HN 0.246 nan 8.300 nan 0.000 0.486 61 E N -0.309 119.895 120.200 0.006 0.000 2.106 61 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 61 E C 2.286 178.811 176.600 -0.126 0.000 0.984 61 E CA 0.661 56.994 56.400 -0.112 0.000 0.806 61 E CB -0.093 29.638 29.700 0.052 0.000 0.750 61 E HN 0.298 nan 8.360 nan 0.000 0.458 62 R N 1.055 121.528 120.500 -0.044 0.000 2.096 62 R HA -0.075 4.264 4.340 -0.000 0.000 0.235 62 R C 2.079 178.329 176.300 -0.083 0.000 1.127 62 R CA 0.811 56.887 56.100 -0.040 0.000 0.968 62 R CB -0.349 29.949 30.300 -0.002 0.000 0.861 62 R HN 0.075 nan 8.270 nan 0.000 0.440 63 K N 0.618 120.965 120.400 -0.088 0.000 2.025 63 K HA -0.063 4.257 4.320 -0.000 0.000 0.207 63 K C 2.128 178.647 176.600 -0.136 0.000 1.049 63 K CA 0.640 56.917 56.287 -0.017 0.000 0.933 63 K CB -0.574 31.942 32.500 0.026 0.000 0.714 63 K HN 0.044 nan 8.250 nan 0.000 0.438 64 L N 2.131 123.085 121.223 -0.447 0.000 2.013 64 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 64 L C 2.154 178.797 176.870 -0.377 0.000 1.073 64 L CA 1.728 56.186 54.840 -0.638 0.000 0.753 64 L CB -0.956 40.381 42.059 -1.204 0.000 0.890 64 L HN 0.284 nan 8.230 nan 0.000 0.432 65 E N -0.875 119.196 120.200 -0.216 0.000 2.118 65 E HA -0.240 4.109 4.350 -0.000 0.000 0.195 65 E C 2.019 178.573 176.600 -0.076 0.000 0.992 65 E CA 1.663 58.050 56.400 -0.022 0.000 0.804 65 E CB -0.186 29.523 29.700 0.016 0.000 0.741 65 E HN 0.628 nan 8.360 nan 0.000 0.458 66 M N -1.256 118.233 119.600 -0.185 0.000 2.502 66 M HA 0.115 4.595 4.480 -0.000 0.000 0.243 66 M C 0.570 176.587 176.300 -0.472 0.000 1.130 66 M CA 1.020 56.131 55.300 -0.315 0.000 1.055 66 M CB 0.440 32.801 32.600 -0.398 0.000 1.457 66 M HN -0.070 nan 8.290 nan 0.000 0.488 67 H N 1.544 120.585 119.070 -0.047 0.000 2.467 67 H HA 0.299 4.855 4.556 -0.000 0.000 0.275 67 H C 0.672 175.999 175.328 -0.001 0.000 1.131 67 H CA 0.711 56.746 56.048 -0.022 0.000 0.989 67 H CB 0.140 29.890 29.762 -0.019 0.000 1.696 67 H HN 0.608 nan 8.280 nan 0.000 0.574 68 Q N 0.481 120.319 119.800 0.063 0.000 2.434 68 Q HA -0.219 4.121 4.340 -0.000 0.000 0.299 68 Q C 1.452 177.524 176.000 0.120 0.000 1.286 68 Q CA 1.551 57.408 55.803 0.090 0.000 0.872 68 Q CB -3.132 25.652 28.738 0.077 0.000 1.193 68 Q HN 0.976 nan 8.270 nan 0.000 0.466 69 G N -1.356 107.471 108.800 0.044 0.000 2.180 69 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.263 69 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.263 69 G C 0.066 174.973 174.900 0.011 0.000 0.989 69 G CA 0.900 45.983 45.100 -0.029 0.000 0.692 69 G HN 1.988 nan 8.290 nan 0.000 0.526 70 H N 0.213 119.264 119.070 -0.032 0.000 2.944 70 H HA 0.308 4.863 4.556 -0.000 0.000 0.278 70 H C 1.608 176.919 175.328 -0.029 0.000 1.083 70 H CA -0.077 55.966 56.048 -0.008 0.000 1.479 70 H CB 0.679 30.447 29.762 0.010 0.000 1.486 70 H HN 0.153 nan 8.280 nan 0.000 0.493 71 L N 6.269 127.286 121.223 -0.343 0.000 1.989 71 L HA -0.225 4.115 4.340 -0.000 0.000 0.211 71 L C 2.308 179.067 176.870 -0.184 0.000 1.071 71 L CA 1.289 56.022 54.840 -0.179 0.000 0.749 71 L CB -0.572 41.443 42.059 -0.073 0.000 0.890 71 L HN 0.625 nan 8.230 nan 0.000 0.431 72 L N -0.343 120.596 121.223 -0.473 0.000 2.017 72 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 72 L C 2.558 179.398 176.870 -0.051 0.000 1.073 72 L CA 2.196 56.911 54.840 -0.209 0.000 0.745 72 L CB -0.936 41.036 42.059 -0.145 0.000 0.894 72 L HN 0.386 nan 8.230 nan 0.000 0.432 73 K N 0.130 120.562 120.400 0.053 0.000 2.057 73 K HA -0.113 4.207 4.320 -0.000 0.000 0.207 73 K C 2.045 178.607 176.600 -0.062 0.000 1.049 73 K CA 2.044 58.401 56.287 0.118 0.000 0.931 73 K CB -0.352 32.311 32.500 0.271 0.000 0.714 73 K HN 0.299 nan 8.250 nan 0.000 0.440 74 S N 0.238 115.918 115.700 -0.034 0.000 2.383 74 S HA -0.070 4.400 4.470 -0.000 0.000 0.227 74 S C 1.999 176.749 174.600 0.250 0.000 1.026 74 S CA 1.011 59.208 58.200 -0.006 0.000 0.981 74 S CB -0.450 62.611 63.200 -0.233 0.000 0.818 74 S HN 0.527 nan 8.310 nan 0.000 0.472 75 A N 1.130 124.149 122.820 0.331 0.000 1.898 75 A HA -0.026 4.294 4.320 -0.000 0.000 0.216 75 A C 2.331 180.011 177.584 0.160 0.000 1.181 75 A CA 1.390 53.607 52.037 0.300 0.000 0.620 75 A CB -0.858 18.231 19.000 0.149 0.000 0.819 75 A HN 0.339 nan 8.150 nan 0.000 0.442 76 V N 0.271 120.239 119.914 0.090 0.000 2.358 76 V HA -0.193 3.927 4.120 -0.000 0.000 0.246 76 V C 2.567 178.698 176.094 0.061 0.000 1.047 76 V CA 2.065 64.398 62.300 0.056 0.000 1.035 76 V CB -0.670 31.168 31.823 0.024 0.000 0.658 76 V HN 0.501 nan 8.190 nan 0.000 0.452 77 E N -0.156 120.068 120.200 0.039 0.000 2.077 77 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 77 E C 2.094 178.771 176.600 0.129 0.000 0.989 77 E CA 1.108 57.537 56.400 0.049 0.000 0.800 77 E CB -0.436 29.254 29.700 -0.017 0.000 0.746 77 E HN 0.478 nan 8.360 nan 0.000 0.452 78 L N 0.932 122.270 121.223 0.192 0.000 2.017 78 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 78 L C 2.203 179.230 176.870 0.261 0.000 1.073 78 L CA 2.135 57.119 54.840 0.240 0.000 0.745 78 L CB -0.803 41.453 42.059 0.329 0.000 0.894 78 L HN 0.036 nan 8.230 nan 0.000 0.432 79 A N -0.474 122.485 122.820 0.231 0.000 1.940 79 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 79 A C 2.310 179.979 177.584 0.141 0.000 1.176 79 A CA 2.089 54.246 52.037 0.199 0.000 0.631 79 A CB -0.547 18.506 19.000 0.087 0.000 0.814 79 A HN 0.553 nan 8.150 nan 0.000 0.446 80 K N -0.481 119.985 120.400 0.109 0.000 2.057 80 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 80 K C 1.563 178.227 176.600 0.107 0.000 1.049 80 K CA 1.488 57.823 56.287 0.080 0.000 0.931 80 K CB -0.255 32.282 32.500 0.061 0.000 0.714 80 K HN 0.380 nan 8.250 nan 0.000 0.440 81 D N 0.015 120.498 120.400 0.139 0.000 2.097 81 D HA -0.180 4.460 4.640 -0.000 0.000 0.197 81 D C 1.512 177.935 176.300 0.205 0.000 0.984 81 D CA 0.701 54.785 54.000 0.141 0.000 0.826 81 D CB -0.258 40.618 40.800 0.127 0.000 0.973 81 D HN 0.261 nan 8.370 nan 0.000 0.460 82 W N 2.140 123.450 121.300 0.016 0.000 2.342 82 W HA -0.138 4.522 4.660 0.000 0.000 0.297 82 W C 2.313 178.830 176.519 -0.003 0.000 1.213 82 W CA 0.983 58.330 57.345 0.003 0.000 1.251 82 W CB -0.475 28.983 29.460 -0.004 0.000 1.136 82 W HN -0.105 nan 8.180 nan 0.000 0.526 83 R N 0.250 120.833 120.500 0.140 0.000 2.148 83 R HA -0.097 4.243 4.340 -0.000 0.000 0.223 83 R C 2.218 178.538 176.300 0.033 0.000 1.088 83 R CA 2.572 58.672 56.100 -0.001 0.000 0.985 83 R CB -0.798 29.482 30.300 -0.032 0.000 0.880 83 R HN 0.200 nan 8.270 nan 0.000 0.451 84 T N -4.106 110.490 114.554 0.069 0.000 2.955 84 T HA 0.144 4.494 4.350 -0.000 0.000 0.251 84 T C 0.206 174.942 174.700 0.059 0.000 1.002 84 T CA -0.087 62.044 62.100 0.052 0.000 0.970 84 T CB -0.114 68.780 68.868 0.043 0.000 1.091 84 T HN 0.158 nan 8.240 nan 0.000 0.495 85 D N 1.098 121.547 120.400 0.082 0.000 2.348 85 D HA 0.246 4.886 4.640 -0.000 0.000 0.253 85 D C 1.496 177.834 176.300 0.064 0.000 1.161 85 D CA -0.457 53.583 54.000 0.067 0.000 0.876 85 D CB 0.951 41.793 40.800 0.070 0.000 1.160 85 D HN 0.036 nan 8.370 nan 0.000 0.459 86 R N 2.979 123.505 120.500 0.044 0.000 2.103 86 R HA -0.223 4.116 4.340 -0.000 0.000 0.242 86 R C 1.876 178.200 176.300 0.040 0.000 1.142 86 R CA 1.566 57.688 56.100 0.037 0.000 0.960 86 R CB -0.406 29.909 30.300 0.025 0.000 0.858 86 R HN 0.585 nan 8.270 nan 0.000 0.439 87 A N 1.234 124.074 122.820 0.034 0.000 1.855 87 A HA -0.096 4.224 4.320 -0.000 0.000 0.215 87 A C 2.237 179.843 177.584 0.037 0.000 1.191 87 A CA 1.017 53.069 52.037 0.025 0.000 0.613 87 A CB -0.567 18.439 19.000 0.009 0.000 0.829 87 A HN 0.171 nan 8.150 nan 0.000 0.442 88 L N -0.994 120.260 121.223 0.051 0.000 2.131 88 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 88 L C 2.695 179.696 176.870 0.218 0.000 1.092 88 L CA 1.244 56.131 54.840 0.078 0.000 0.759 88 L CB -0.504 41.609 42.059 0.089 0.000 0.903 88 L HN 0.348 nan 8.230 nan 0.000 0.435 89 R N 0.114 120.722 120.500 0.181 0.000 2.200 89 R HA -0.154 4.186 4.340 -0.000 0.000 0.234 89 R C 1.922 178.301 176.300 0.132 0.000 1.127 89 R CA 0.866 57.064 56.100 0.164 0.000 0.989 89 R CB -0.078 30.273 30.300 0.084 0.000 0.869 89 R HN 0.145 nan 8.270 nan 0.000 0.459 90 K N -0.148 120.313 120.400 0.102 0.000 2.366 90 K HA 0.032 4.352 4.320 -0.000 0.000 0.198 90 K C -0.168 176.484 176.600 0.086 0.000 1.044 90 K CA 0.431 56.760 56.287 0.070 0.000 0.973 90 K CB 0.185 32.708 32.500 0.039 0.000 0.767 90 K HN -0.062 nan 8.250 nan 0.000 0.475 91 L N 2.009 123.313 121.223 0.134 0.000 2.325 91 L HA 0.197 4.537 4.340 -0.000 0.000 0.284 91 L C 0.209 177.246 176.870 0.279 0.000 1.089 91 L CA -0.117 54.799 54.840 0.128 0.000 0.836 91 L CB -0.107 41.942 42.059 -0.016 0.000 1.184 91 L HN 0.138 nan 8.230 nan 0.000 0.444 92 E N 3.175 123.473 120.200 0.164 0.000 2.046 92 E HA 0.762 5.112 4.350 -0.000 0.000 0.279 92 E C -0.275 176.431 176.600 0.177 0.000 0.989 92 E CA 0.110 56.605 56.400 0.159 0.000 0.798 92 E CB 1.085 30.826 29.700 0.068 0.000 1.086 92 E HN 0.841 nan 8.360 nan 0.000 0.399 93 A N 2.468 125.474 122.820 0.309 0.000 2.540 93 A HA 0.869 5.189 4.320 -0.000 0.000 0.291 93 A C -1.264 176.533 177.584 0.355 0.000 1.083 93 A CA -0.731 51.474 52.037 0.279 0.000 0.650 93 A CB 1.453 20.563 19.000 0.185 0.000 1.292 93 A HN 0.546 nan 8.150 nan 0.000 0.435 94 M N 0.841 120.595 119.600 0.257 0.000 2.446 94 M HA 0.581 5.061 4.480 -0.000 0.000 0.294 94 M C -1.416 175.014 176.300 0.217 0.000 1.158 94 M CA -0.100 55.323 55.300 0.206 0.000 0.899 94 M CB 1.327 33.974 32.600 0.077 0.000 1.687 94 M HN 0.630 nan 8.290 nan 0.000 0.455 95 L N 2.927 124.279 121.223 0.215 0.000 2.354 95 L HA 0.726 5.066 4.340 -0.000 0.000 0.264 95 L C -0.878 176.054 176.870 0.102 0.000 1.008 95 L CA -0.806 54.146 54.840 0.187 0.000 0.819 95 L CB 2.768 44.938 42.059 0.184 0.000 1.339 95 L HN 0.610 nan 8.230 nan 0.000 0.420 96 I N 2.535 123.159 120.570 0.089 0.000 2.466 96 I HA 0.506 4.676 4.170 -0.000 0.000 0.289 96 I C -0.731 175.382 176.117 -0.007 0.000 1.026 96 I CA -0.865 60.448 61.300 0.022 0.000 1.078 96 I CB 2.324 40.330 38.000 0.009 0.000 1.249 96 I HN 0.344 nan 8.210 nan 0.000 0.429 97 V N 3.048 122.930 119.914 -0.054 0.000 2.735 97 V HA 1.017 5.137 4.120 -0.000 0.000 0.310 97 V C -0.558 175.529 176.094 -0.013 0.000 1.061 97 V CA -0.507 61.752 62.300 -0.069 0.000 0.913 97 V CB 1.664 33.371 31.823 -0.192 0.000 1.005 97 V HN 0.801 nan 8.190 nan 0.000 0.428 98 A N 3.070 125.898 122.820 0.012 0.000 2.488 98 A HA 0.904 5.224 4.320 -0.000 0.000 0.298 98 A C -1.098 176.511 177.584 0.041 0.000 1.044 98 A CA -0.177 51.872 52.037 0.021 0.000 0.693 98 A CB 1.835 20.839 19.000 0.006 0.000 1.272 98 A HN 1.286 nan 8.150 nan 0.000 0.402 99 D N 0.812 121.237 120.400 0.041 0.000 2.758 99 D HA 0.590 5.229 4.640 -0.000 0.000 0.279 99 D C 0.855 177.178 176.300 0.039 0.000 1.111 99 D CA 0.267 54.298 54.000 0.052 0.000 1.109 99 D CB 0.267 41.107 40.800 0.066 0.000 1.428 99 D HN 0.488 nan 8.370 nan 0.000 0.586 100 E N -1.248 118.978 120.200 0.044 0.000 2.409 100 E HA 0.075 4.425 4.350 -0.000 0.000 0.198 100 E C 1.792 178.411 176.600 0.032 0.000 1.024 100 E CA 2.120 58.542 56.400 0.036 0.000 0.861 100 E CB -1.026 28.696 29.700 0.037 0.000 0.788 100 E HN 0.662 nan 8.360 nan 0.000 0.521 101 K N 0.286 120.706 120.400 0.033 0.000 2.190 101 K HA 0.308 4.627 4.320 -0.000 0.000 0.202 101 K C 1.205 177.817 176.600 0.020 0.000 1.045 101 K CA 1.205 57.510 56.287 0.031 0.000 0.976 101 K CB 0.267 32.791 32.500 0.041 0.000 0.849 101 K HN 0.750 nan 8.250 nan 0.000 0.468 102 E N -1.806 118.401 120.200 0.012 0.000 2.447 102 E HA 0.554 4.904 4.350 -0.000 0.000 0.279 102 E C -1.406 175.196 176.600 0.003 0.000 1.053 102 E CA -0.860 55.543 56.400 0.005 0.000 0.840 102 E CB 1.471 31.170 29.700 -0.002 0.000 1.409 102 E HN 0.010 nan 8.360 nan 0.000 0.461 103 S N 0.105 115.804 115.700 -0.001 0.000 2.542 103 S HA 0.694 5.164 4.470 -0.000 0.000 0.293 103 S C -0.831 173.763 174.600 -0.010 0.000 1.089 103 S CA -0.715 57.483 58.200 -0.004 0.000 0.961 103 S CB 0.878 64.073 63.200 -0.007 0.000 1.062 103 S HN 0.422 nan 8.310 nan 0.000 0.483 104 L N 2.037 123.252 121.223 -0.014 0.000 2.424 104 L HA 0.611 4.951 4.340 -0.000 0.000 0.258 104 L C -1.250 175.606 176.870 -0.023 0.000 0.995 104 L CA -0.718 54.111 54.840 -0.018 0.000 0.821 104 L CB 1.784 43.833 42.059 -0.017 0.000 1.383 104 L HN 0.526 nan 8.230 nan 0.000 0.410 105 I N 2.671 123.230 120.570 -0.018 0.000 2.359 105 I HA 0.428 4.598 4.170 -0.000 0.000 0.294 105 I C -0.571 175.542 176.117 -0.006 0.000 0.987 105 I CA -0.366 60.928 61.300 -0.011 0.000 1.225 105 I CB 1.641 39.630 38.000 -0.018 0.000 1.366 105 I HN 0.351 nan 8.210 nan 0.000 0.466 106 I N 5.567 126.152 120.570 0.026 0.000 2.404 106 I HA 0.387 4.557 4.170 -0.000 0.000 0.293 106 I C 0.268 176.425 176.117 0.066 0.000 0.992 106 I CA -0.363 60.977 61.300 0.067 0.000 1.149 106 I CB 1.985 40.060 38.000 0.126 0.000 1.315 106 I HN 0.558 nan 8.210 nan 0.000 0.446 107 T N 0.697 115.160 114.554 -0.152 0.000 2.926 107 T HA 0.496 4.846 4.350 -0.000 0.000 0.289 107 T C 0.717 174.714 174.700 -1.171 0.000 1.054 107 T CA -0.551 61.245 62.100 -0.506 0.000 1.015 107 T CB 1.832 70.503 68.868 -0.329 0.000 1.167 107 T HN 0.668 nan 8.240 nan 0.000 0.526 108 G N -0.078 107.720 108.800 -1.669 0.000 3.141 108 G HA2 0.265 4.225 3.960 -0.000 0.000 0.218 108 G HA3 0.265 4.225 3.960 -0.000 0.000 0.218 108 G C 0.912 175.329 174.900 -0.805 0.000 1.170 108 G CA -0.090 43.821 45.100 -1.981 0.000 0.769 108 G HN 0.972 nan 8.290 nan 0.000 0.546 109 I N -3.399 116.853 120.570 -0.530 0.000 3.805 109 I HA 0.546 4.715 4.170 -0.000 0.000 0.337 109 I C 1.110 177.103 176.117 -0.207 0.000 1.539 109 I CA -0.113 61.010 61.300 -0.295 0.000 1.176 109 I CB 0.196 38.064 38.000 -0.220 0.000 1.248 109 I HN 0.023 nan 8.210 nan 0.000 0.437 110 G N 0.909 109.583 108.800 -0.210 0.000 2.147 110 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.244 110 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.244 110 G C -0.386 174.456 174.900 -0.095 0.000 1.005 110 G CA 0.428 45.457 45.100 -0.118 0.000 0.713 110 G HN 0.585 nan 8.290 nan 0.000 0.515 111 D N -0.760 119.567 120.400 -0.122 0.000 2.481 111 D HA 0.669 5.309 4.640 -0.000 0.000 0.244 111 D C -0.455 175.803 176.300 -0.069 0.000 1.057 111 D CA -0.397 53.552 54.000 -0.085 0.000 0.848 111 D CB 2.175 42.921 40.800 -0.090 0.000 1.388 111 D HN 0.176 nan 8.370 nan 0.000 0.475 112 V N 2.948 122.840 119.914 -0.038 0.000 2.483 112 V HA 0.394 4.514 4.120 -0.000 0.000 0.297 112 V C -0.402 175.679 176.094 -0.022 0.000 1.027 112 V CA -0.748 61.540 62.300 -0.020 0.000 0.855 112 V CB 1.854 33.678 31.823 0.001 0.000 0.995 112 V HN 0.378 nan 8.190 nan 0.000 0.424 113 V N 5.293 125.193 119.914 -0.024 0.000 2.417 113 V HA 0.456 4.576 4.120 -0.000 0.000 0.291 113 V C -0.051 176.033 176.094 -0.018 0.000 1.024 113 V CA -0.682 61.604 62.300 -0.023 0.000 0.861 113 V CB 1.586 33.390 31.823 -0.031 0.000 0.985 113 V HN 0.889 nan 8.190 nan 0.000 0.436 114 Q N 5.510 125.302 119.800 -0.014 0.000 2.227 114 Q HA 0.436 4.776 4.340 -0.000 0.000 0.245 114 Q C -2.220 173.773 176.000 -0.013 0.000 0.926 114 Q CA -1.611 54.186 55.803 -0.010 0.000 0.895 114 Q CB 1.534 30.269 28.738 -0.005 0.000 1.230 114 Q HN 0.541 nan 8.270 nan 0.000 0.450 115 P HA 0.054 nan 4.420 nan 0.000 0.274 115 P C -0.487 176.807 177.300 -0.011 0.000 1.256 115 P CA -0.244 62.848 63.100 -0.013 0.000 0.795 115 P CB 0.916 32.608 31.700 -0.013 0.000 1.038 116 E N -0.121 120.072 120.200 -0.012 0.000 2.816 116 E HA 0.056 4.406 4.350 -0.000 0.000 0.260 116 E C 1.743 178.339 176.600 -0.007 0.000 1.414 116 E CA 0.061 56.456 56.400 -0.009 0.000 1.074 116 E CB -0.157 29.537 29.700 -0.011 0.000 1.123 116 E HN 0.607 nan 8.360 nan 0.000 0.664 117 E N 0.915 121.112 120.200 -0.005 0.000 2.268 117 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 117 E C 1.131 177.729 176.600 -0.003 0.000 0.995 117 E CA 1.665 58.064 56.400 -0.003 0.000 0.836 117 E CB -0.873 28.827 29.700 -0.001 0.000 0.763 117 E HN 0.521 nan 8.360 nan 0.000 0.491 118 D N -0.502 119.895 120.400 -0.006 0.000 2.378 118 D HA -0.122 4.517 4.640 -0.000 0.000 0.227 118 D C 0.465 176.760 176.300 -0.008 0.000 1.012 118 D CA 0.640 54.636 54.000 -0.006 0.000 0.905 118 D CB 0.011 40.806 40.800 -0.008 0.000 0.895 118 D HN 0.206 nan 8.370 nan 0.000 0.532 119 Q N -0.790 119.005 119.800 -0.008 0.000 2.475 119 Q HA -0.183 4.157 4.340 -0.000 0.000 0.280 119 Q C -0.524 175.467 176.000 -0.014 0.000 1.234 119 Q CA 0.654 56.452 55.803 -0.009 0.000 0.873 119 Q CB -2.320 26.415 28.738 -0.005 0.000 1.256 119 Q HN 0.578 nan 8.270 nan 0.000 0.475 120 I N 0.530 121.090 120.570 -0.018 0.000 2.441 120 I HA 0.526 4.696 4.170 -0.000 0.000 0.295 120 I C 0.312 176.412 176.117 -0.028 0.000 0.994 120 I CA -0.710 60.575 61.300 -0.025 0.000 1.144 120 I CB 1.507 39.491 38.000 -0.026 0.000 1.314 120 I HN -0.010 nan 8.210 nan 0.000 0.445 121 L N 5.291 126.494 121.223 -0.033 0.000 2.409 121 L HA 0.912 5.251 4.340 -0.000 0.000 0.262 121 L C -0.720 176.124 176.870 -0.042 0.000 0.992 121 L CA -0.657 54.162 54.840 -0.034 0.000 0.817 121 L CB 2.220 44.262 42.059 -0.028 0.000 1.350 121 L HN 0.720 nan 8.230 nan 0.000 0.411 122 A N 3.124 125.916 122.820 -0.046 0.000 2.547 122 A HA 0.893 5.213 4.320 -0.000 0.000 0.297 122 A C -1.202 176.350 177.584 -0.054 0.000 1.056 122 A CA -0.445 51.560 52.037 -0.054 0.000 0.688 122 A CB 1.824 20.785 19.000 -0.065 0.000 1.282 122 A HN 0.700 nan 8.150 nan 0.000 0.400 123 I N -1.266 119.274 120.570 -0.049 0.000 3.174 123 I HA 0.991 5.161 4.170 -0.000 0.000 0.313 123 I C 0.320 176.409 176.117 -0.045 0.000 1.155 123 I CA -0.590 60.684 61.300 -0.043 0.000 0.977 123 I CB 2.129 40.119 38.000 -0.016 0.000 1.248 123 I HN 2.067 nan 8.210 nan 0.000 0.453 124 G N 1.753 110.530 108.800 -0.039 0.000 2.662 124 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.686 124 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.686 124 G C 0.291 175.171 174.900 -0.035 0.000 1.271 124 G CA -0.066 45.017 45.100 -0.029 0.000 0.816 124 G HN 1.530 nan 8.290 nan 0.000 0.608 125 S N -0.842 114.860 115.700 0.002 0.000 2.402 125 S HA 0.034 4.504 4.470 -0.000 0.000 0.233 125 S C 2.237 176.845 174.600 0.013 0.000 1.030 125 S CA 2.161 60.382 58.200 0.035 0.000 1.003 125 S CB -0.198 63.081 63.200 0.131 0.000 0.813 125 S HN 2.226 nan 8.310 nan 0.000 0.477 126 G N -0.009 108.817 108.800 0.044 0.000 3.233 126 G HA2 0.457 4.416 3.960 -0.000 0.000 0.234 126 G HA3 0.457 4.416 3.960 -0.000 0.000 0.234 126 G C 1.100 175.930 174.900 -0.116 0.000 1.137 126 G CA 0.178 45.314 45.100 0.060 0.000 0.763 126 G HN 0.591 nan 8.290 nan 0.000 0.549 127 G N 1.679 110.393 108.800 -0.142 0.000 2.469 127 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.219 127 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.219 127 G C 1.625 176.409 174.900 -0.192 0.000 1.150 127 G CA 0.917 45.937 45.100 -0.135 0.000 0.763 127 G HN 0.401 nan 8.290 nan 0.000 0.561 128 N N -0.298 118.194 118.700 -0.346 0.000 2.459 128 N HA -0.035 4.705 4.740 -0.000 0.000 0.181 128 N C 1.710 177.068 175.510 -0.253 0.000 1.046 128 N CA 0.650 53.513 53.050 -0.313 0.000 0.904 128 N CB -0.207 38.080 38.487 -0.333 0.000 0.964 128 N HN 0.420 nan 8.380 nan 0.000 0.444 129 Y N 0.920 121.216 120.300 -0.006 0.000 2.243 129 Y HA 0.134 4.684 4.550 -0.000 0.000 0.293 129 Y C 2.416 178.304 175.900 -0.020 0.000 1.124 129 Y CA 0.272 58.367 58.100 -0.008 0.000 1.159 129 Y CB -0.939 37.521 38.460 -0.001 0.000 1.008 129 Y HN -0.022 nan 8.280 nan 0.000 0.527 130 A N -0.049 122.815 122.820 0.073 0.000 1.930 130 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 130 A C 2.216 179.791 177.584 -0.015 0.000 1.175 130 A CA 1.391 53.434 52.037 0.010 0.000 0.627 130 A CB -1.033 17.945 19.000 -0.036 0.000 0.815 130 A HN 0.394 nan 8.150 nan 0.000 0.443 131 L N 0.067 121.271 121.223 -0.032 0.000 2.046 131 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 131 L C 2.472 179.334 176.870 -0.014 0.000 1.077 131 L CA 2.581 57.401 54.840 -0.035 0.000 0.747 131 L CB -0.635 41.392 42.059 -0.053 0.000 0.896 131 L HN 0.288 nan 8.230 nan 0.000 0.432 132 S N -0.189 115.516 115.700 0.008 0.000 2.356 132 S HA -0.121 4.349 4.470 -0.000 0.000 0.223 132 S C 2.089 176.701 174.600 0.020 0.000 1.032 132 S CA 1.096 59.311 58.200 0.024 0.000 1.005 132 S CB -0.642 62.595 63.200 0.062 0.000 0.867 132 S HN 0.672 nan 8.310 nan 0.000 0.449 133 A N 1.605 124.440 122.820 0.024 0.000 1.898 133 A HA 0.144 4.464 4.320 -0.000 0.000 0.216 133 A C 2.356 179.937 177.584 -0.005 0.000 1.181 133 A CA 1.669 53.712 52.037 0.011 0.000 0.620 133 A CB -1.086 17.920 19.000 0.010 0.000 0.819 133 A HN 0.507 nan 8.150 nan 0.000 0.442 134 A N -0.208 122.603 122.820 -0.015 0.000 1.902 134 A HA -0.151 4.168 4.320 -0.000 0.000 0.217 134 A C 2.246 179.820 177.584 -0.016 0.000 1.181 134 A CA 1.484 53.507 52.037 -0.024 0.000 0.623 134 A CB -0.458 18.520 19.000 -0.036 0.000 0.818 134 A HN 0.543 nan 8.150 nan 0.000 0.443 135 R N -0.555 119.938 120.500 -0.012 0.000 2.081 135 R HA -0.077 4.262 4.340 -0.000 0.000 0.235 135 R C 2.481 178.779 176.300 -0.004 0.000 1.131 135 R CA 1.166 57.261 56.100 -0.008 0.000 0.960 135 R CB -0.461 29.835 30.300 -0.007 0.000 0.856 135 R HN 0.517 nan 8.270 nan 0.000 0.436 136 A N 1.039 123.859 122.820 -0.001 0.000 1.902 136 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 136 A C 1.987 179.570 177.584 -0.001 0.000 1.181 136 A CA 1.154 53.191 52.037 0.001 0.000 0.623 136 A CB -0.314 18.688 19.000 0.004 0.000 0.818 136 A HN 0.085 nan 8.150 nan 0.000 0.443 137 L N -0.567 120.654 121.223 -0.003 0.000 2.093 137 L HA -0.067 4.272 4.340 -0.000 0.000 0.208 137 L C 2.580 179.448 176.870 -0.003 0.000 1.085 137 L CA 1.218 56.056 54.840 -0.004 0.000 0.755 137 L CB -0.927 41.127 42.059 -0.008 0.000 0.904 137 L HN 0.206 nan 8.230 nan 0.000 0.435 138 V N -0.006 119.905 119.914 -0.005 0.000 2.358 138 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 138 V C 2.776 178.868 176.094 -0.002 0.000 1.047 138 V CA 1.880 64.177 62.300 -0.004 0.000 1.035 138 V CB -0.853 30.966 31.823 -0.007 0.000 0.658 138 V HN 0.608 nan 8.190 nan 0.000 0.452 139 E N -0.399 119.800 120.200 -0.002 0.000 2.435 139 E HA -0.083 4.267 4.350 -0.000 0.000 0.195 139 E C 1.476 178.076 176.600 0.000 0.000 1.029 139 E CA 1.014 57.414 56.400 -0.001 0.000 0.865 139 E CB -0.280 29.420 29.700 -0.001 0.000 0.833 139 E HN 0.737 nan 8.360 nan 0.000 0.510 140 N N -0.306 118.394 118.700 0.001 0.000 2.143 140 N HA 0.054 4.794 4.740 -0.000 0.000 0.222 140 N C 0.222 175.733 175.510 0.002 0.000 1.264 140 N CA 0.875 53.926 53.050 0.001 0.000 0.897 140 N CB 1.658 40.146 38.487 0.002 0.000 1.092 140 N HN 0.493 nan 8.380 nan 0.000 0.516 141 T N -3.703 110.852 114.554 0.002 0.000 2.812 141 T HA 0.561 4.911 4.350 -0.000 0.000 0.294 141 T C 0.153 174.855 174.700 0.004 0.000 1.159 141 T CA -0.345 61.757 62.100 0.003 0.000 1.008 141 T CB 1.827 70.697 68.868 0.004 0.000 1.289 141 T HN -0.085 nan 8.240 nan 0.000 0.514 142 E N 0.247 120.450 120.200 0.005 0.000 2.558 142 E HA 0.508 4.857 4.350 -0.000 0.000 0.205 142 E C 0.596 177.202 176.600 0.008 0.000 1.006 142 E CA -0.398 56.006 56.400 0.006 0.000 0.961 142 E CB -0.504 29.200 29.700 0.006 0.000 1.044 142 E HN 0.681 nan 8.360 nan 0.000 0.465 143 L N 1.968 123.196 121.223 0.009 0.000 2.499 143 L HA 0.172 4.512 4.340 -0.000 0.000 0.281 143 L C 1.400 178.281 176.870 0.018 0.000 1.234 143 L CA -0.123 54.725 54.840 0.014 0.000 0.839 143 L CB 1.006 43.073 42.059 0.013 0.000 1.104 143 L HN 0.431 nan 8.230 nan 0.000 0.500 144 S N 1.507 117.223 115.700 0.028 0.000 2.600 144 S HA 0.280 4.750 4.470 -0.000 0.000 0.265 144 S C 1.099 175.724 174.600 0.042 0.000 1.325 144 S CA -0.262 57.960 58.200 0.037 0.000 1.002 144 S CB 1.428 64.658 63.200 0.050 0.000 0.921 144 S HN 0.699 nan 8.310 nan 0.000 0.554 145 A N 0.715 123.559 122.820 0.041 0.000 1.908 145 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 145 A C 2.084 179.683 177.584 0.025 0.000 1.181 145 A CA 2.234 54.285 52.037 0.022 0.000 0.627 145 A CB -1.753 17.259 19.000 0.020 0.000 0.818 145 A HN 1.106 nan 8.150 nan 0.000 0.445 146 H N -0.471 118.589 119.070 -0.017 0.000 2.321 146 H HA -0.111 4.445 4.556 -0.000 0.000 0.300 146 H C 2.061 177.374 175.328 -0.025 0.000 1.087 146 H CA 2.074 58.110 56.048 -0.019 0.000 1.319 146 H CB -0.028 29.730 29.762 -0.008 0.000 1.379 146 H HN 0.625 nan 8.280 nan 0.000 0.501 147 E N -0.062 120.233 120.200 0.159 0.000 2.110 147 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 147 E C 2.265 178.869 176.600 0.006 0.000 0.988 147 E CA 1.303 57.759 56.400 0.092 0.000 0.804 147 E CB 0.028 29.770 29.700 0.069 0.000 0.745 147 E HN 0.570 nan 8.360 nan 0.000 0.458 148 I N 0.466 121.029 120.570 -0.013 0.000 2.252 148 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 148 I C 2.309 178.371 176.117 -0.091 0.000 1.102 148 I CA 0.667 61.943 61.300 -0.040 0.000 1.385 148 I CB -0.167 37.816 38.000 -0.029 0.000 1.064 148 I HN 0.003 nan 8.210 nan 0.000 0.414 149 V N 1.276 121.110 119.914 -0.132 0.000 2.343 149 V HA -0.302 3.818 4.120 -0.000 0.000 0.247 149 V C 3.043 178.967 176.094 -0.283 0.000 1.051 149 V CA 2.529 64.705 62.300 -0.206 0.000 1.036 149 V CB -1.223 30.449 31.823 -0.251 0.000 0.654 149 V HN 0.613 nan 8.190 nan 0.000 0.451 150 E N 0.288 120.332 120.200 -0.260 0.000 2.051 150 E HA -0.305 4.044 4.350 -0.000 0.000 0.192 150 E C 2.098 178.573 176.600 -0.209 0.000 0.991 150 E CA 1.807 58.050 56.400 -0.262 0.000 0.799 150 E CB -0.552 29.110 29.700 -0.063 0.000 0.748 150 E HN 0.725 nan 8.360 nan 0.000 0.449 151 K N 0.214 120.550 120.400 -0.105 0.000 2.148 151 K HA -0.004 4.315 4.320 -0.000 0.000 0.204 151 K C 2.661 179.214 176.600 -0.078 0.000 1.050 151 K CA 1.240 57.493 56.287 -0.056 0.000 0.942 151 K CB 0.083 32.571 32.500 -0.021 0.000 0.724 151 K HN 0.254 nan 8.250 nan 0.000 0.446 152 S N 1.333 116.964 115.700 -0.115 0.000 2.387 152 S HA -0.009 4.461 4.470 -0.000 0.000 0.226 152 S C 1.881 176.405 174.600 -0.128 0.000 1.026 152 S CA 0.791 58.935 58.200 -0.093 0.000 0.972 152 S CB -0.110 63.035 63.200 -0.090 0.000 0.814 152 S HN 0.170 nan 8.310 nan 0.000 0.477 153 L N 1.029 122.077 121.223 -0.292 0.000 2.093 153 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 153 L C 2.672 179.439 176.870 -0.172 0.000 1.085 153 L CA 1.156 55.751 54.840 -0.410 0.000 0.755 153 L CB -0.336 41.065 42.059 -1.096 0.000 0.904 153 L HN 0.203 nan 8.230 nan 0.000 0.435 154 R N 0.921 121.361 120.500 -0.100 0.000 2.081 154 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 154 R C 2.057 178.421 176.300 0.108 0.000 1.131 154 R CA 1.650 57.871 56.100 0.202 0.000 0.960 154 R CB -0.585 29.823 30.300 0.180 0.000 0.856 154 R HN 0.241 nan 8.270 nan 0.000 0.436 155 I N 0.459 121.054 120.570 0.042 0.000 2.226 155 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 155 I C 2.304 178.448 176.117 0.045 0.000 1.100 155 I CA 1.386 62.706 61.300 0.032 0.000 1.374 155 I CB -0.381 37.632 38.000 0.020 0.000 1.057 155 I HN 0.359 nan 8.210 nan 0.000 0.413 156 A N 0.691 123.559 122.820 0.080 0.000 1.898 156 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 156 A C 2.433 180.091 177.584 0.124 0.000 1.181 156 A CA 1.779 53.908 52.037 0.154 0.000 0.620 156 A CB -1.415 17.679 19.000 0.158 0.000 0.819 156 A HN 0.455 nan 8.150 nan 0.000 0.442 157 G N -0.411 108.469 108.800 0.134 0.000 2.432 157 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.219 157 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.219 157 G C 0.984 175.916 174.900 0.054 0.000 1.135 157 G CA 1.193 46.372 45.100 0.131 0.000 0.767 157 G HN 0.460 nan 8.290 nan 0.000 0.550 158 D N -0.152 120.267 120.400 0.032 0.000 2.347 158 D HA 0.087 4.727 4.640 -0.000 0.000 0.215 158 D C 2.267 178.526 176.300 -0.069 0.000 0.976 158 D CA 0.250 54.242 54.000 -0.014 0.000 0.884 158 D CB 0.316 41.111 40.800 -0.009 0.000 0.915 158 D HN 0.415 nan 8.370 nan 0.000 0.526 159 I N -0.603 119.903 120.570 -0.106 0.000 3.194 159 I HA 0.022 4.191 4.170 -0.000 0.000 0.271 159 I C 0.973 176.964 176.117 -0.210 0.000 1.150 159 I CA 0.019 61.176 61.300 -0.237 0.000 1.440 159 I CB 0.521 38.225 38.000 -0.494 0.000 1.276 159 I HN -0.060 nan 8.210 nan 0.000 0.457 160 C N 3.122 122.375 119.300 -0.078 0.000 2.482 160 C HA 0.203 4.662 4.460 -0.000 0.000 0.378 160 C C 2.151 177.117 174.990 -0.040 0.000 1.284 160 C CA -0.700 58.351 59.018 0.055 0.000 1.826 160 C CB 0.048 27.961 27.740 0.288 0.000 2.473 160 C HN 0.390 nan 8.230 nan 0.000 0.562 161 V N 3.590 123.390 119.914 -0.191 0.000 3.078 161 V HA 0.045 4.165 4.120 -0.000 0.000 0.265 161 V C 1.087 176.928 176.094 -0.422 0.000 1.122 161 V CA 1.417 63.506 62.300 -0.352 0.000 1.141 161 V CB -1.100 30.417 31.823 -0.509 0.000 0.735 161 V HN 0.813 nan 8.190 nan 0.000 0.498 162 F N 0.758 120.736 119.950 0.047 0.000 2.664 162 F HA 0.423 4.950 4.527 -0.000 0.000 0.303 162 F C 0.895 176.722 175.800 0.044 0.000 1.092 162 F CA -0.176 57.848 58.000 0.040 0.000 1.305 162 F CB 0.007 39.032 39.000 0.041 0.000 1.054 162 F HN 0.056 nan 8.300 nan 0.000 0.565 163 T N 1.167 115.817 114.554 0.159 0.000 2.824 163 T HA 0.366 4.716 4.350 -0.000 0.000 0.282 163 T C -0.202 174.557 174.700 0.097 0.000 0.993 163 T CA -0.797 61.386 62.100 0.139 0.000 0.967 163 T CB 1.783 70.745 68.868 0.156 0.000 0.960 163 T HN 0.095 nan 8.240 nan 0.000 0.441 164 N N 0.355 119.107 118.700 0.087 0.000 2.776 164 N HA 0.387 5.127 4.740 -0.000 0.000 0.319 164 N C 0.442 175.967 175.510 0.024 0.000 1.316 164 N CA -0.773 52.296 53.050 0.031 0.000 0.890 164 N CB 0.043 38.522 38.487 -0.013 0.000 1.165 164 N HN 0.477 nan 8.380 nan 0.000 0.596 165 T N -3.895 110.568 114.554 -0.151 0.000 3.248 165 T HA 0.347 4.697 4.350 -0.000 0.000 0.271 165 T C -0.613 173.451 174.700 -1.059 0.000 1.005 165 T CA -0.668 61.132 62.100 -0.501 0.000 0.902 165 T CB -1.036 67.682 68.868 -0.249 0.000 1.102 165 T HN 0.367 nan 8.240 nan 0.000 0.548 166 N N 2.119 120.423 118.700 -0.661 0.000 2.609 166 N HA 0.409 5.149 4.740 -0.000 0.000 0.234 166 N C -1.060 174.253 175.510 -0.329 0.000 1.001 166 N CA -0.491 52.271 53.050 -0.481 0.000 0.926 166 N CB 0.489 38.855 38.487 -0.201 0.000 1.130 166 N HN 0.438 nan 8.380 nan 0.000 0.510 167 F N -0.018 119.928 119.950 -0.007 0.000 2.399 167 F HA 0.432 4.959 4.527 -0.000 0.000 0.328 167 F C 1.116 176.908 175.800 -0.013 0.000 1.084 167 F CA -0.704 57.285 58.000 -0.018 0.000 1.053 167 F CB 1.349 40.334 39.000 -0.024 0.000 1.209 167 F HN -0.038 nan 8.300 nan 0.000 0.502 168 T N 3.617 118.286 114.554 0.192 0.000 2.809 168 T HA 0.588 4.938 4.350 -0.000 0.000 0.284 168 T C -0.571 174.166 174.700 0.062 0.000 0.992 168 T CA -0.436 61.723 62.100 0.098 0.000 0.957 168 T CB 0.728 69.629 68.868 0.055 0.000 0.942 168 T HN 0.326 nan 8.240 nan 0.000 0.439 169 I N 2.995 123.597 120.570 0.053 0.000 2.466 169 I HA 0.432 4.602 4.170 -0.000 0.000 0.289 169 I C -0.383 175.753 176.117 0.032 0.000 1.026 169 I CA -0.920 60.372 61.300 -0.014 0.000 1.078 169 I CB 1.994 39.923 38.000 -0.117 0.000 1.249 169 I HN 0.353 nan 8.210 nan 0.000 0.429 170 E N 5.166 125.372 120.200 0.010 0.000 2.212 170 E HA 0.486 4.835 4.350 -0.000 0.000 0.268 170 E C -1.153 175.472 176.600 0.042 0.000 0.902 170 E CA -0.580 55.843 56.400 0.039 0.000 0.779 170 E CB 3.054 32.768 29.700 0.023 0.000 1.172 170 E HN 0.556 nan 8.360 nan 0.000 0.409 171 E N 1.886 122.129 120.200 0.071 0.000 2.288 171 E HA 0.554 4.904 4.350 -0.000 0.000 0.268 171 E C -1.613 175.017 176.600 0.049 0.000 0.885 171 E CA -0.842 55.603 56.400 0.075 0.000 0.767 171 E CB 1.579 31.361 29.700 0.136 0.000 1.220 171 E HN 0.188 nan 8.360 nan 0.000 0.427 172 L N 4.619 125.866 121.223 0.040 0.000 2.436 172 L HA 0.566 4.906 4.340 -0.000 0.000 0.268 172 L C -2.698 174.190 176.870 0.030 0.000 0.974 172 L CA -1.887 52.972 54.840 0.032 0.000 0.826 172 L CB 1.947 44.024 42.059 0.030 0.000 1.291 172 L HN 0.487 nan 8.230 nan 0.000 0.406 173 P HA 0.000 nan 4.420 nan 0.000 0.216 173 P CA 0.000 63.113 63.100 0.021 0.000 0.800 173 P CB 0.000 31.710 31.700 0.016 0.000 0.726