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 1jjw_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 0.000 174.722 174.700 0.036 0.000 1.109 1 T CA 0.000 62.128 62.100 0.046 0.000 1.349 1 T CB 0.000 68.857 68.868 -0.019 0.000 0.612 2 T N 3.678 118.244 114.554 0.020 0.000 2.937 2 T HA 0.641 4.991 4.350 -0.000 0.000 0.297 2 T C -0.925 173.749 174.700 -0.043 0.000 0.991 2 T CA -0.673 61.426 62.100 -0.000 0.000 0.990 2 T CB 0.710 69.596 68.868 0.031 0.000 0.991 2 T HN 0.405 nan 8.240 nan 0.000 0.440 3 I N 3.325 123.859 120.570 -0.060 0.000 2.498 3 I HA 0.691 4.861 4.170 -0.000 0.000 0.290 3 I C -0.507 175.568 176.117 -0.070 0.000 1.032 3 I CA -1.053 60.203 61.300 -0.074 0.000 1.073 3 I CB 1.642 39.602 38.000 -0.068 0.000 1.251 3 I HN 0.382 nan 8.210 nan 0.000 0.426 4 V N 4.870 124.733 119.914 -0.084 0.000 2.888 4 V HA 0.717 4.837 4.120 -0.000 0.000 0.309 4 V C -0.953 175.096 176.094 -0.075 0.000 1.114 4 V CA -0.177 62.075 62.300 -0.079 0.000 0.940 4 V CB 2.456 34.222 31.823 -0.095 0.000 1.021 4 V HN 0.872 nan 8.190 nan 0.000 0.426 5 S N 4.263 119.930 115.700 -0.054 0.000 2.538 5 S HA 0.889 5.359 4.470 -0.000 0.000 0.288 5 S C -1.490 173.090 174.600 -0.035 0.000 1.108 5 S CA -0.429 57.745 58.200 -0.042 0.000 0.971 5 S CB 1.708 64.894 63.200 -0.024 0.000 1.041 5 S HN 0.867 nan 8.310 nan 0.000 0.483 6 V N 4.638 124.533 119.914 -0.030 0.000 2.789 6 V HA 0.653 4.773 4.120 -0.000 0.000 0.311 6 V C -0.280 175.812 176.094 -0.004 0.000 1.073 6 V CA -0.915 61.373 62.300 -0.019 0.000 0.921 6 V CB 2.024 33.833 31.823 -0.024 0.000 1.009 6 V HN 0.887 nan 8.190 nan 0.000 0.426 7 R N 3.375 123.876 120.500 0.003 0.000 2.409 7 R HA 0.743 5.083 4.340 -0.000 0.000 0.313 7 R C -0.835 175.472 176.300 0.012 0.000 0.953 7 R CA -0.658 55.449 56.100 0.011 0.000 0.849 7 R CB 1.395 31.704 30.300 0.014 0.000 1.171 7 R HN 0.850 nan 8.270 nan 0.000 0.458 8 R N 3.504 124.014 120.500 0.016 0.000 2.584 8 R HA 0.211 4.550 4.340 -0.000 0.000 0.276 8 R C -0.878 175.432 176.300 0.017 0.000 1.046 8 R CA -0.524 55.585 56.100 0.015 0.000 0.906 8 R CB 1.043 31.352 30.300 0.015 0.000 1.215 8 R HN 0.814 nan 8.270 nan 0.000 0.449 9 N N 2.624 121.333 118.700 0.014 0.000 2.686 9 N HA -0.213 4.527 4.740 -0.000 0.000 0.261 9 N C 0.450 175.969 175.510 0.015 0.000 1.001 9 N CA 1.703 54.761 53.050 0.014 0.000 0.764 9 N CB -1.043 37.451 38.487 0.013 0.000 0.898 9 N HN 1.088 nan 8.380 nan 0.000 0.544 10 G N -1.336 107.473 108.800 0.016 0.000 2.155 10 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.257 10 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.257 10 G C -0.230 174.682 174.900 0.021 0.000 0.983 10 G CA 0.564 45.675 45.100 0.017 0.000 0.676 10 G HN 0.514 nan 8.290 nan 0.000 0.528 11 Q N -0.696 119.118 119.800 0.024 0.000 2.356 11 Q HA 0.699 5.039 4.340 -0.000 0.000 0.270 11 Q C -0.635 175.384 176.000 0.032 0.000 1.058 11 Q CA -0.718 55.103 55.803 0.030 0.000 0.802 11 Q CB 2.609 31.368 28.738 0.036 0.000 1.303 11 Q HN 0.565 nan 8.270 nan 0.000 0.444 12 V N 2.460 122.395 119.914 0.035 0.000 2.656 12 V HA 0.692 4.812 4.120 -0.000 0.000 0.307 12 V C -1.162 174.952 176.094 0.033 0.000 1.051 12 V CA -0.556 61.762 62.300 0.030 0.000 0.893 12 V CB 2.030 33.870 31.823 0.029 0.000 0.999 12 V HN 0.542 nan 8.190 nan 0.000 0.426 13 V N 6.240 126.165 119.914 0.018 0.000 2.735 13 V HA 0.672 4.792 4.120 -0.000 0.000 0.310 13 V C -0.708 175.372 176.094 -0.023 0.000 1.061 13 V CA -0.590 61.713 62.300 0.005 0.000 0.913 13 V CB 2.211 34.026 31.823 -0.014 0.000 1.005 13 V HN 0.689 nan 8.190 nan 0.000 0.428 14 V N 2.426 122.324 119.914 -0.027 0.000 2.577 14 V HA 0.927 5.047 4.120 -0.000 0.000 0.303 14 V C 0.301 176.361 176.094 -0.057 0.000 1.042 14 V CA -0.119 62.159 62.300 -0.037 0.000 0.872 14 V CB 1.727 33.543 31.823 -0.012 0.000 0.998 14 V HN 1.069 nan 8.190 nan 0.000 0.423 15 G N 2.002 110.748 108.800 -0.090 0.000 2.660 15 G HA2 0.846 4.806 3.960 -0.000 0.000 0.294 15 G HA3 0.846 4.806 3.960 -0.000 0.000 0.294 15 G C -0.662 174.176 174.900 -0.105 0.000 1.369 15 G CA -0.248 44.789 45.100 -0.106 0.000 0.912 15 G HN 1.104 nan 8.290 nan 0.000 0.479 16 G N -0.295 108.467 108.800 -0.062 0.000 2.695 16 G HA2 0.620 4.579 3.960 -0.000 0.000 0.290 16 G HA3 0.620 4.579 3.960 -0.000 0.000 0.290 16 G C -0.964 173.996 174.900 0.099 0.000 1.410 16 G CA -0.434 44.643 45.100 -0.038 0.000 0.844 16 G HN 0.778 nan 8.290 nan 0.000 0.478 17 D N -1.188 119.289 120.400 0.129 0.000 2.478 17 D HA 0.448 5.088 4.640 -0.000 0.000 0.274 17 D C 0.850 177.206 176.300 0.093 0.000 1.234 17 D CA 0.063 54.212 54.000 0.249 0.000 1.069 17 D CB 1.621 42.554 40.800 0.221 0.000 1.113 17 D HN 0.667 nan 8.370 nan 0.000 0.571 18 G N -1.331 107.503 108.800 0.057 0.000 3.519 18 G HA2 0.011 3.971 3.960 -0.000 0.000 0.269 18 G HA3 0.011 3.971 3.960 -0.000 0.000 0.269 18 G C 0.305 175.213 174.900 0.013 0.000 1.028 18 G CA -0.277 44.833 45.100 0.015 0.000 0.809 18 G HN 0.487 nan 8.290 nan 0.000 0.521 19 Q N 1.166 120.984 119.800 0.029 0.000 2.279 19 Q HA 0.481 4.821 4.340 -0.000 0.000 0.256 19 Q C -1.094 174.934 176.000 0.046 0.000 0.937 19 Q CA -0.186 55.643 55.803 0.044 0.000 0.933 19 Q CB 1.478 30.258 28.738 0.070 0.000 1.189 19 Q HN -0.004 nan 8.270 nan 0.000 0.417 20 V N 3.668 123.609 119.914 0.045 0.000 2.384 20 V HA 0.399 4.519 4.120 -0.000 0.000 0.287 20 V C -0.574 175.555 176.094 0.058 0.000 1.020 20 V CA -0.490 61.834 62.300 0.040 0.000 0.850 20 V CB 1.684 33.527 31.823 0.033 0.000 0.987 20 V HN 0.798 nan 8.190 nan 0.000 0.436 21 S N 5.062 120.799 115.700 0.061 0.000 2.568 21 S HA 0.807 5.277 4.470 -0.000 0.000 0.302 21 S C -0.879 173.742 174.600 0.035 0.000 1.082 21 S CA -0.594 57.660 58.200 0.090 0.000 1.009 21 S CB 2.063 65.393 63.200 0.217 0.000 1.069 21 S HN 0.561 nan 8.310 nan 0.000 0.500 22 L N 2.264 123.518 121.223 0.053 0.000 2.406 22 L HA 0.691 5.031 4.340 -0.000 0.000 0.270 22 L C 0.529 177.429 176.870 0.049 0.000 0.982 22 L CA 0.887 55.743 54.840 0.026 0.000 0.843 22 L CB 0.151 42.225 42.059 0.025 0.000 1.225 22 L HN 0.979 nan 8.230 nan 0.000 0.412 23 G N 4.533 113.351 108.800 0.030 0.000 2.583 23 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.292 23 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.292 23 G C 0.392 175.394 174.900 0.171 0.000 1.203 23 G CA 0.402 45.541 45.100 0.065 0.000 0.987 23 G HN 0.695 nan 8.290 nan 0.000 0.554 24 N N 2.331 121.125 118.700 0.158 0.000 2.376 24 N HA 0.305 5.045 4.740 -0.000 0.000 0.249 24 N C 0.465 176.046 175.510 0.119 0.000 1.140 24 N CA 1.093 54.255 53.050 0.186 0.000 0.870 24 N CB 0.407 38.961 38.487 0.111 0.000 1.124 24 N HN 1.035 nan 8.380 nan 0.000 0.505 25 T N -3.694 110.933 114.554 0.121 0.000 2.883 25 T HA 0.493 4.843 4.350 -0.000 0.000 0.296 25 T C -0.339 174.414 174.700 0.088 0.000 1.117 25 T CA -0.683 61.464 62.100 0.078 0.000 1.006 25 T CB 1.922 70.820 68.868 0.050 0.000 1.191 25 T HN -0.250 nan 8.240 nan 0.000 0.508 26 V N 3.266 123.216 119.914 0.061 0.000 2.383 26 V HA 0.273 4.393 4.120 -0.000 0.000 0.275 26 V C 1.170 177.289 176.094 0.042 0.000 1.036 26 V CA -0.509 61.826 62.300 0.058 0.000 0.889 26 V CB 0.839 32.687 31.823 0.040 0.000 0.985 26 V HN 0.957 nan 8.190 nan 0.000 0.459 27 M N 3.051 122.677 119.600 0.043 0.000 2.394 27 M HA 0.183 4.663 4.480 -0.000 0.000 0.266 27 M C 0.767 177.084 176.300 0.029 0.000 1.098 27 M CA 1.123 56.443 55.300 0.033 0.000 1.149 27 M CB 0.294 32.913 32.600 0.032 0.000 1.369 27 M HN 0.529 nan 8.290 nan 0.000 0.450 28 K N -0.687 119.732 120.400 0.031 0.000 2.557 28 K HA 0.365 4.685 4.320 -0.000 0.000 0.261 28 K C -0.279 176.335 176.600 0.023 0.000 0.932 28 K CA -0.279 56.023 56.287 0.026 0.000 0.829 28 K CB 1.862 34.380 32.500 0.030 0.000 1.358 28 K HN 0.025 nan 8.250 nan 0.000 0.430 29 G N 1.900 110.708 108.800 0.014 0.000 3.192 29 G HA2 0.019 3.979 3.960 -0.000 0.000 0.239 29 G HA3 0.019 3.979 3.960 -0.000 0.000 0.239 29 G C 0.060 174.957 174.900 -0.005 0.000 1.084 29 G CA -0.176 44.926 45.100 0.004 0.000 0.784 29 G HN 0.760 nan 8.290 nan 0.000 0.540 30 N N -0.211 118.492 118.700 0.005 0.000 2.541 30 N HA 0.529 5.268 4.740 -0.000 0.000 0.297 30 N C 0.447 175.970 175.510 0.022 0.000 1.503 30 N CA -0.500 52.553 53.050 0.006 0.000 0.919 30 N CB 1.167 39.657 38.487 0.005 0.000 1.305 30 N HN 0.099 nan 8.380 nan 0.000 0.501 31 A N 0.716 123.549 122.820 0.022 0.000 2.407 31 A HA 0.600 4.920 4.320 -0.000 0.000 0.248 31 A C 0.637 178.238 177.584 0.028 0.000 1.082 31 A CA -0.388 51.669 52.037 0.032 0.000 0.785 31 A CB 0.217 19.230 19.000 0.020 0.000 1.020 31 A HN 0.690 nan 8.150 nan 0.000 0.489 32 R N 1.665 122.201 120.500 0.060 0.000 2.215 32 R HA 0.445 4.785 4.340 -0.000 0.000 0.337 32 R C 0.100 176.428 176.300 0.047 0.000 1.010 32 R CA -0.273 55.868 56.100 0.069 0.000 0.871 32 R CB -0.498 29.871 30.300 0.115 0.000 1.134 32 R HN 0.839 nan 8.270 nan 0.000 0.477 33 K N 0.564 120.900 120.400 -0.107 0.000 2.374 33 K HA 0.212 4.532 4.320 -0.000 0.000 0.196 33 K C -0.350 176.132 176.600 -0.197 0.000 1.023 33 K CA 0.311 56.322 56.287 -0.460 0.000 1.103 33 K CB 0.871 33.005 32.500 -0.610 0.000 0.848 33 K HN 0.374 nan 8.250 nan 0.000 0.528 34 V N 1.347 121.284 119.914 0.039 0.000 2.588 34 V HA 0.626 4.745 4.120 -0.000 0.000 0.304 34 V C -0.089 176.102 176.094 0.161 0.000 1.042 34 V CA -0.940 61.424 62.300 0.107 0.000 0.877 34 V CB 1.486 33.333 31.823 0.040 0.000 0.996 34 V HN 0.252 nan 8.190 nan 0.000 0.425 35 R N 3.245 123.842 120.500 0.161 0.000 2.888 35 R HA 0.876 5.216 4.340 -0.000 0.000 0.264 35 R C -0.551 175.766 176.300 0.029 0.000 1.045 35 R CA -0.976 55.200 56.100 0.126 0.000 0.962 35 R CB 1.382 31.806 30.300 0.208 0.000 1.210 35 R HN 0.768 nan 8.270 nan 0.000 0.479 36 R N 0.637 121.163 120.500 0.043 0.000 2.393 36 R HA 0.696 5.036 4.340 -0.000 0.000 0.310 36 R C -0.573 175.744 176.300 0.027 0.000 0.968 36 R CA -0.509 55.609 56.100 0.029 0.000 0.867 36 R CB 1.290 31.617 30.300 0.045 0.000 1.124 36 R HN 0.539 nan 8.270 nan 0.000 0.450 37 L N 1.411 122.652 121.223 0.030 0.000 2.256 37 L HA 0.408 4.748 4.340 -0.000 0.000 0.261 37 L C 0.059 177.031 176.870 0.171 0.000 1.022 37 L CA -1.126 53.757 54.840 0.072 0.000 0.828 37 L CB 0.879 42.958 42.059 0.034 0.000 1.374 37 L HN 0.680 nan 8.230 nan 0.000 0.436 38 Y N 3.268 123.568 120.300 -0.001 0.000 2.983 38 Y HA -0.344 4.206 4.550 -0.000 0.000 0.185 38 Y C 0.314 176.212 175.900 -0.003 0.000 1.476 38 Y CA 0.183 58.277 58.100 -0.011 0.000 0.866 38 Y CB -0.874 37.573 38.460 -0.022 0.000 1.331 38 Y HN 0.854 nan 8.280 nan 0.000 0.403 39 N N 0.589 119.288 118.700 -0.002 0.000 2.735 39 N HA -0.212 4.527 4.740 -0.000 0.000 0.248 39 N C 0.841 176.319 175.510 -0.053 0.000 1.083 39 N CA 1.774 54.778 53.050 -0.076 0.000 0.703 39 N CB -1.463 36.906 38.487 -0.197 0.000 1.005 39 N HN 1.450 nan 8.380 nan 0.000 0.550 40 G N -0.558 108.245 108.800 0.005 0.000 2.166 40 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.260 40 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.260 40 G C 0.818 175.728 174.900 0.016 0.000 0.986 40 G CA 1.098 46.208 45.100 0.016 0.000 0.683 40 G HN 0.597 nan 8.290 nan 0.000 0.527 41 K N -0.982 119.428 120.400 0.016 0.000 2.393 41 K HA 0.394 4.714 4.320 -0.000 0.000 0.193 41 K C 0.454 177.118 176.600 0.107 0.000 1.026 41 K CA 0.398 56.704 56.287 0.033 0.000 1.064 41 K CB 1.118 33.598 32.500 -0.034 0.000 0.833 41 K HN 0.296 nan 8.250 nan 0.000 0.521 42 V N 2.068 122.060 119.914 0.130 0.000 2.709 42 V HA 0.331 4.451 4.120 -0.000 0.000 0.308 42 V C -0.639 175.496 176.094 0.067 0.000 1.062 42 V CA -0.923 61.458 62.300 0.134 0.000 0.901 42 V CB 2.221 34.170 31.823 0.210 0.000 1.003 42 V HN 0.070 nan 8.190 nan 0.000 0.425 43 L N 3.713 124.962 121.223 0.044 0.000 2.309 43 L HA 0.895 5.235 4.340 -0.000 0.000 0.282 43 L C 0.112 176.956 176.870 -0.044 0.000 1.036 43 L CA -0.447 54.397 54.840 0.006 0.000 0.806 43 L CB 1.694 43.764 42.059 0.019 0.000 1.220 43 L HN 0.767 nan 8.230 nan 0.000 0.429 44 A N 2.007 124.764 122.820 -0.105 0.000 2.381 44 A HA 0.809 5.129 4.320 -0.000 0.000 0.299 44 A C -0.353 177.258 177.584 0.045 0.000 1.049 44 A CA -0.365 51.561 52.037 -0.185 0.000 0.715 44 A CB 1.700 20.252 19.000 -0.747 0.000 1.222 44 A HN 0.755 nan 8.150 nan 0.000 0.428 45 G N 0.765 109.661 108.800 0.161 0.000 2.495 45 G HA2 0.771 4.730 3.960 -0.000 0.000 0.318 45 G HA3 0.771 4.730 3.960 -0.000 0.000 0.318 45 G C -0.891 174.210 174.900 0.334 0.000 1.257 45 G CA -0.602 44.614 45.100 0.194 0.000 0.962 45 G HN 1.386 nan 8.290 nan 0.000 0.483 46 F N 0.156 120.197 119.950 0.152 0.000 2.578 46 F HA 0.822 5.349 4.527 -0.000 0.000 0.311 46 F C -0.262 175.530 175.800 -0.013 0.000 1.094 46 F CA -1.972 56.053 58.000 0.041 0.000 0.923 46 F CB 2.041 40.954 39.000 -0.145 0.000 1.230 46 F HN 0.655 nan 8.300 nan 0.000 0.450 47 A N 2.790 125.658 122.820 0.079 0.000 2.316 47 A HA 0.910 5.230 4.320 -0.000 0.000 0.324 47 A C 0.104 177.761 177.584 0.122 0.000 1.375 47 A CA 0.106 52.148 52.037 0.007 0.000 0.882 47 A CB -0.094 18.906 19.000 0.000 0.000 1.152 47 A HN 2.081 nan 8.150 nan 0.000 0.512 48 G N 0.593 109.493 108.800 0.168 0.000 2.343 48 G HA2 0.538 4.498 3.960 -0.000 0.000 0.289 48 G HA3 0.538 4.498 3.960 -0.000 0.000 0.289 48 G C -0.009 174.988 174.900 0.162 0.000 1.295 48 G CA -0.063 45.120 45.100 0.137 0.000 0.869 48 G HN 1.330 nan 8.290 nan 0.000 0.522 49 G N -0.979 107.837 108.800 0.027 0.000 2.544 49 G HA2 0.506 4.466 3.960 -0.000 0.000 0.242 49 G HA3 0.506 4.466 3.960 -0.000 0.000 0.242 49 G C 1.455 176.250 174.900 -0.176 0.000 1.247 49 G CA 1.274 46.358 45.100 -0.026 0.000 0.840 49 G HN 1.688 nan 8.290 nan 0.000 0.578 50 T N -0.225 114.225 114.554 -0.173 0.000 2.708 50 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 50 T C 2.575 176.919 174.700 -0.594 0.000 1.037 50 T CA 1.834 63.648 62.100 -0.477 0.000 1.146 50 T CB -0.395 68.320 68.868 -0.256 0.000 0.865 50 T HN 0.715 nan 8.240 nan 0.000 0.435 51 A N 2.103 124.794 122.820 -0.216 0.000 1.933 51 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 51 A C 2.136 179.614 177.584 -0.177 0.000 1.175 51 A CA 1.822 53.825 52.037 -0.057 0.000 0.628 51 A CB -0.908 18.092 19.000 -0.001 0.000 0.814 51 A HN 0.486 nan 8.150 nan 0.000 0.444 52 D N 0.018 120.264 120.400 -0.257 0.000 2.117 52 D HA -0.020 4.620 4.640 -0.000 0.000 0.197 52 D C 2.230 178.225 176.300 -0.507 0.000 0.987 52 D CA 1.498 55.321 54.000 -0.295 0.000 0.829 52 D CB -0.345 40.322 40.800 -0.221 0.000 0.961 52 D HN 0.415 nan 8.370 nan 0.000 0.460 53 A N 0.099 122.432 122.820 -0.812 0.000 1.902 53 A HA -0.158 4.161 4.320 -0.000 0.000 0.217 53 A C 1.946 178.882 177.584 -1.081 0.000 1.181 53 A CA 0.987 52.186 52.037 -1.397 0.000 0.623 53 A CB -0.908 16.587 19.000 -2.508 0.000 0.818 53 A HN 0.129 nan 8.150 nan 0.000 0.443 54 F N 0.754 120.342 119.950 -0.603 0.000 2.134 54 F HA -0.117 4.410 4.527 -0.000 0.000 0.299 54 F C 2.780 178.449 175.800 -0.217 0.000 1.097 54 F CA 1.589 59.406 58.000 -0.305 0.000 1.264 54 F CB -1.327 37.559 39.000 -0.189 0.000 1.001 54 F HN 0.140 nan 8.300 nan 0.000 0.479 55 T N 0.681 115.199 114.554 -0.061 0.000 2.708 55 T HA -0.163 4.187 4.350 -0.000 0.000 0.266 55 T C 2.278 176.899 174.700 -0.132 0.000 1.037 55 T CA 1.369 63.415 62.100 -0.090 0.000 1.146 55 T CB -0.567 68.221 68.868 -0.132 0.000 0.865 55 T HN 0.152 nan 8.240 nan 0.000 0.435 56 L N -0.335 120.717 121.223 -0.284 0.000 2.109 56 L HA 0.006 4.346 4.340 -0.000 0.000 0.207 56 L C 2.362 179.252 176.870 0.033 0.000 1.086 56 L CA 0.934 55.598 54.840 -0.293 0.000 0.760 56 L CB -0.494 41.197 42.059 -0.614 0.000 0.910 56 L HN 0.192 nan 8.230 nan 0.000 0.437 57 F N 0.486 120.378 119.950 -0.097 0.000 2.234 57 F HA -0.147 4.380 4.527 -0.000 0.000 0.299 57 F C 2.562 178.415 175.800 0.087 0.000 1.087 57 F CA 0.908 58.925 58.000 0.028 0.000 1.340 57 F CB -0.748 38.272 39.000 0.034 0.000 1.031 57 F HN 0.172 nan 8.300 nan 0.000 0.500 58 E N 0.194 120.539 120.200 0.241 0.000 2.031 58 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 58 E C 2.233 178.892 176.600 0.098 0.000 0.994 58 E CA 1.106 57.587 56.400 0.135 0.000 0.800 58 E CB -0.284 29.459 29.700 0.073 0.000 0.752 58 E HN 0.198 nan 8.360 nan 0.000 0.447 59 L N 0.272 121.545 121.223 0.083 0.000 2.083 59 L HA -0.110 4.230 4.340 -0.000 0.000 0.209 59 L C 2.027 178.967 176.870 0.117 0.000 1.083 59 L CA 1.592 56.473 54.840 0.069 0.000 0.752 59 L CB -0.763 41.318 42.059 0.037 0.000 0.899 59 L HN 0.217 nan 8.230 nan 0.000 0.433 60 F N 0.610 120.568 119.950 0.014 0.000 2.216 60 F HA -0.171 4.355 4.527 -0.000 0.000 0.300 60 F C 2.367 178.141 175.800 -0.043 0.000 1.085 60 F CA 1.721 59.723 58.000 0.003 0.000 1.326 60 F CB -0.202 38.816 39.000 0.030 0.000 1.027 60 F HN 0.257 nan 8.300 nan 0.000 0.497 61 E N -0.399 119.783 120.200 -0.030 0.000 2.106 61 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 61 E C 2.274 178.764 176.600 -0.184 0.000 0.984 61 E CA 0.549 56.857 56.400 -0.154 0.000 0.806 61 E CB -0.075 29.628 29.700 0.004 0.000 0.750 61 E HN 0.262 nan 8.360 nan 0.000 0.458 62 R N 1.018 121.463 120.500 -0.092 0.000 2.120 62 R HA -0.062 4.278 4.340 -0.000 0.000 0.234 62 R C 2.047 178.270 176.300 -0.128 0.000 1.123 62 R CA 0.795 56.845 56.100 -0.083 0.000 0.975 62 R CB -0.269 30.011 30.300 -0.034 0.000 0.866 62 R HN 0.061 nan 8.270 nan 0.000 0.446 63 K N 0.475 120.791 120.400 -0.141 0.000 2.025 63 K HA -0.028 4.292 4.320 -0.000 0.000 0.207 63 K C 2.084 178.568 176.600 -0.194 0.000 1.049 63 K CA 0.568 56.811 56.287 -0.073 0.000 0.933 63 K CB -0.572 31.901 32.500 -0.045 0.000 0.714 63 K HN 0.046 nan 8.250 nan 0.000 0.438 64 L N 2.163 123.085 121.223 -0.502 0.000 2.013 64 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 64 L C 2.185 178.799 176.870 -0.426 0.000 1.073 64 L CA 1.723 56.174 54.840 -0.649 0.000 0.753 64 L CB -1.127 40.199 42.059 -1.222 0.000 0.890 64 L HN 0.299 nan 8.230 nan 0.000 0.432 65 E N -0.655 119.354 120.200 -0.319 0.000 2.085 65 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 65 E C 2.047 178.574 176.600 -0.122 0.000 0.994 65 E CA 1.801 58.127 56.400 -0.124 0.000 0.801 65 E CB -0.226 29.433 29.700 -0.069 0.000 0.743 65 E HN 0.631 nan 8.360 nan 0.000 0.453 66 M N -1.099 118.373 119.600 -0.212 0.000 2.541 66 M HA 0.088 4.568 4.480 -0.000 0.000 0.252 66 M C 0.650 176.681 176.300 -0.449 0.000 1.125 66 M CA 1.183 56.292 55.300 -0.317 0.000 1.091 66 M CB 0.408 32.767 32.600 -0.403 0.000 1.420 66 M HN -0.068 nan 8.290 nan 0.000 0.486 67 H N 1.510 120.537 119.070 -0.070 0.000 2.467 67 H HA 0.311 4.866 4.556 -0.000 0.000 0.275 67 H C 0.905 176.232 175.328 -0.001 0.000 1.131 67 H CA 0.775 56.803 56.048 -0.033 0.000 0.989 67 H CB 0.187 29.918 29.762 -0.052 0.000 1.696 67 H HN 0.625 nan 8.280 nan 0.000 0.574 68 Q N 0.225 120.061 119.800 0.061 0.000 2.461 68 Q HA -0.234 4.106 4.340 -0.000 0.000 0.264 68 Q C 1.467 177.540 176.000 0.122 0.000 1.085 68 Q CA 1.616 57.471 55.803 0.086 0.000 1.006 68 Q CB -3.040 25.746 28.738 0.079 0.000 1.437 68 Q HN 0.989 nan 8.270 nan 0.000 0.514 69 G N -1.910 106.923 108.800 0.055 0.000 2.148 69 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.254 69 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.254 69 G C -0.037 174.928 174.900 0.107 0.000 0.981 69 G CA 1.017 46.150 45.100 0.055 0.000 0.670 69 G HN 2.029 nan 8.290 nan 0.000 0.528 70 H N 0.212 119.277 119.070 -0.008 0.000 2.944 70 H HA 0.360 4.916 4.556 -0.000 0.000 0.278 70 H C 1.706 177.026 175.328 -0.013 0.000 1.083 70 H CA -0.469 55.584 56.048 0.008 0.000 1.479 70 H CB 0.484 30.255 29.762 0.015 0.000 1.486 70 H HN 0.150 nan 8.280 nan 0.000 0.493 71 L N 6.018 127.308 121.223 0.111 0.000 1.989 71 L HA -0.236 4.104 4.340 -0.000 0.000 0.211 71 L C 2.159 178.988 176.870 -0.068 0.000 1.071 71 L CA 1.380 56.259 54.840 0.065 0.000 0.749 71 L CB -0.668 41.487 42.059 0.159 0.000 0.890 71 L HN 0.668 nan 8.230 nan 0.000 0.431 72 L N -0.302 120.771 121.223 -0.251 0.000 2.012 72 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 72 L C 2.574 179.186 176.870 -0.430 0.000 1.073 72 L CA 2.279 56.949 54.840 -0.284 0.000 0.748 72 L CB -1.002 40.952 42.059 -0.174 0.000 0.891 72 L HN 0.409 nan 8.230 nan 0.000 0.431 73 K N 0.125 119.953 120.400 -0.952 0.000 2.057 73 K HA -0.113 4.207 4.320 -0.000 0.000 0.207 73 K C 2.048 178.423 176.600 -0.375 0.000 1.049 73 K CA 2.061 58.021 56.287 -0.545 0.000 0.931 73 K CB -0.403 31.869 32.500 -0.380 0.000 0.714 73 K HN 0.311 nan 8.250 nan 0.000 0.440 74 S N 0.213 115.736 115.700 -0.295 0.000 2.383 74 S HA -0.061 4.409 4.470 -0.000 0.000 0.227 74 S C 1.986 176.663 174.600 0.129 0.000 1.026 74 S CA 1.002 59.109 58.200 -0.156 0.000 0.981 74 S CB -0.427 62.571 63.200 -0.337 0.000 0.818 74 S HN 0.527 nan 8.310 nan 0.000 0.472 75 A N 1.080 124.039 122.820 0.231 0.000 1.898 75 A HA -0.009 4.311 4.320 -0.000 0.000 0.216 75 A C 2.320 179.975 177.584 0.117 0.000 1.181 75 A CA 1.295 53.495 52.037 0.272 0.000 0.620 75 A CB -0.849 18.235 19.000 0.139 0.000 0.819 75 A HN 0.334 nan 8.150 nan 0.000 0.442 76 V N 0.321 120.243 119.914 0.014 0.000 2.407 76 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 76 V C 2.563 178.665 176.094 0.013 0.000 1.055 76 V CA 2.080 64.377 62.300 -0.005 0.000 1.049 76 V CB -0.633 31.158 31.823 -0.052 0.000 0.662 76 V HN 0.504 nan 8.190 nan 0.000 0.455 77 E N -0.256 119.934 120.200 -0.018 0.000 2.072 77 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 77 E C 2.088 178.750 176.600 0.102 0.000 0.985 77 E CA 1.019 57.425 56.400 0.009 0.000 0.801 77 E CB -0.406 29.259 29.700 -0.060 0.000 0.750 77 E HN 0.478 nan 8.360 nan 0.000 0.452 78 L N 0.993 122.315 121.223 0.165 0.000 2.017 78 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 78 L C 2.202 179.232 176.870 0.266 0.000 1.073 78 L CA 2.114 57.092 54.840 0.231 0.000 0.745 78 L CB -0.788 41.469 42.059 0.331 0.000 0.894 78 L HN 0.035 nan 8.230 nan 0.000 0.432 79 A N -0.437 122.523 122.820 0.233 0.000 1.908 79 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 79 A C 2.323 179.990 177.584 0.139 0.000 1.181 79 A CA 2.131 54.289 52.037 0.202 0.000 0.627 79 A CB -0.573 18.475 19.000 0.079 0.000 0.818 79 A HN 0.536 nan 8.150 nan 0.000 0.445 80 K N -0.472 119.986 120.400 0.098 0.000 2.032 80 K HA -0.175 4.145 4.320 -0.000 0.000 0.209 80 K C 1.617 178.276 176.600 0.100 0.000 1.048 80 K CA 1.624 57.952 56.287 0.069 0.000 0.927 80 K CB -0.285 32.244 32.500 0.049 0.000 0.712 80 K HN 0.416 nan 8.250 nan 0.000 0.441 81 D N -0.156 120.324 120.400 0.133 0.000 2.117 81 D HA -0.173 4.467 4.640 -0.000 0.000 0.198 81 D C 1.543 177.966 176.300 0.205 0.000 0.982 81 D CA 0.685 54.767 54.000 0.137 0.000 0.828 81 D CB -0.272 40.600 40.800 0.120 0.000 0.967 81 D HN 0.280 nan 8.370 nan 0.000 0.464 82 W N 2.268 123.578 121.300 0.016 0.000 2.363 82 W HA -0.136 4.524 4.660 0.000 0.000 0.296 82 W C 2.287 178.805 176.519 -0.001 0.000 1.212 82 W CA 0.951 58.300 57.345 0.006 0.000 1.260 82 W CB -0.437 29.025 29.460 0.004 0.000 1.131 82 W HN -0.118 nan 8.180 nan 0.000 0.530 83 R N 0.253 120.830 120.500 0.128 0.000 2.148 83 R HA -0.086 4.254 4.340 -0.000 0.000 0.223 83 R C 2.184 178.500 176.300 0.026 0.000 1.088 83 R CA 2.509 58.600 56.100 -0.016 0.000 0.985 83 R CB -0.795 29.476 30.300 -0.048 0.000 0.880 83 R HN 0.204 nan 8.270 nan 0.000 0.451 84 T N -4.175 110.418 114.554 0.065 0.000 2.959 84 T HA 0.152 4.502 4.350 -0.000 0.000 0.254 84 T C 0.141 174.875 174.700 0.058 0.000 1.003 84 T CA -0.150 61.979 62.100 0.049 0.000 0.950 84 T CB -0.093 68.798 68.868 0.038 0.000 1.090 84 T HN 0.124 nan 8.240 nan 0.000 0.503 85 D N 1.997 122.446 120.400 0.082 0.000 2.348 85 D HA 0.190 4.830 4.640 -0.000 0.000 0.253 85 D C 1.741 178.079 176.300 0.065 0.000 1.161 85 D CA -0.548 53.492 54.000 0.068 0.000 0.876 85 D CB 1.050 41.893 40.800 0.072 0.000 1.160 85 D HN 0.352 nan 8.370 nan 0.000 0.459 86 R N 3.419 123.945 120.500 0.044 0.000 2.127 86 R HA -0.170 4.170 4.340 -0.000 0.000 0.238 86 R C 1.610 177.935 176.300 0.041 0.000 1.134 86 R CA 1.320 57.443 56.100 0.038 0.000 0.975 86 R CB -0.468 29.847 30.300 0.025 0.000 0.865 86 R HN 0.364 nan 8.270 nan 0.000 0.447 87 A N 2.166 125.008 122.820 0.037 0.000 1.854 87 A HA 0.029 4.349 4.320 -0.000 0.000 0.214 87 A C 2.330 179.939 177.584 0.041 0.000 1.192 87 A CA 0.911 52.964 52.037 0.028 0.000 0.611 87 A CB -0.487 18.521 19.000 0.014 0.000 0.832 87 A HN 0.251 nan 8.150 nan 0.000 0.442 88 L N -0.878 120.380 121.223 0.058 0.000 2.191 88 L HA -0.151 4.189 4.340 -0.000 0.000 0.212 88 L C 2.643 179.650 176.870 0.229 0.000 1.103 88 L CA 1.019 55.913 54.840 0.089 0.000 0.769 88 L CB -0.457 41.663 42.059 0.102 0.000 0.908 88 L HN 0.354 nan 8.230 nan 0.000 0.438 89 R N 0.001 120.608 120.500 0.179 0.000 2.237 89 R HA -0.136 4.204 4.340 -0.000 0.000 0.219 89 R C 1.886 178.264 176.300 0.129 0.000 1.080 89 R CA 0.737 56.933 56.100 0.161 0.000 0.995 89 R CB -0.032 30.317 30.300 0.082 0.000 0.875 89 R HN 0.131 nan 8.270 nan 0.000 0.462 90 K N -0.163 120.298 120.400 0.102 0.000 2.365 90 K HA 0.037 4.357 4.320 -0.000 0.000 0.197 90 K C -0.183 176.468 176.600 0.085 0.000 1.042 90 K CA 0.417 56.746 56.287 0.070 0.000 0.987 90 K CB 0.228 32.751 32.500 0.038 0.000 0.779 90 K HN -0.074 nan 8.250 nan 0.000 0.484 91 L N 2.343 123.646 121.223 0.135 0.000 2.325 91 L HA 0.125 4.465 4.340 -0.000 0.000 0.284 91 L C -0.340 176.699 176.870 0.283 0.000 1.089 91 L CA 0.358 55.277 54.840 0.132 0.000 0.836 91 L CB 0.280 42.339 42.059 0.001 0.000 1.184 91 L HN 0.090 nan 8.230 nan 0.000 0.444 92 E N 3.238 123.536 120.200 0.165 0.000 2.115 92 E HA 0.750 5.100 4.350 -0.000 0.000 0.282 92 E C -0.445 176.259 176.600 0.174 0.000 0.987 92 E CA -0.426 56.069 56.400 0.159 0.000 0.797 92 E CB 1.486 31.225 29.700 0.065 0.000 1.086 92 E HN 0.691 nan 8.360 nan 0.000 0.397 93 A N 3.424 126.412 122.820 0.280 0.000 2.456 93 A HA 0.613 4.932 4.320 -0.000 0.000 0.294 93 A C -1.569 176.210 177.584 0.326 0.000 1.057 93 A CA -0.777 51.412 52.037 0.254 0.000 0.623 93 A CB 1.334 20.454 19.000 0.200 0.000 1.338 93 A HN 0.502 nan 8.150 nan 0.000 0.464 94 M N 0.455 120.204 119.600 0.249 0.000 2.501 94 M HA 0.616 5.096 4.480 -0.000 0.000 0.293 94 M C -1.693 174.744 176.300 0.229 0.000 1.192 94 M CA -0.381 55.051 55.300 0.220 0.000 0.886 94 M CB 2.078 34.725 32.600 0.079 0.000 1.710 94 M HN 0.632 nan 8.290 nan 0.000 0.457 95 L N 2.844 124.204 121.223 0.228 0.000 2.371 95 L HA 0.707 5.047 4.340 -0.000 0.000 0.262 95 L C -1.114 175.816 176.870 0.101 0.000 1.006 95 L CA -0.840 54.118 54.840 0.198 0.000 0.818 95 L CB 2.673 44.855 42.059 0.205 0.000 1.354 95 L HN 0.625 nan 8.230 nan 0.000 0.415 96 I N 2.466 123.084 120.570 0.081 0.000 2.498 96 I HA 0.531 4.701 4.170 -0.000 0.000 0.290 96 I C -0.782 175.323 176.117 -0.020 0.000 1.032 96 I CA -0.895 60.416 61.300 0.018 0.000 1.073 96 I CB 2.360 40.369 38.000 0.014 0.000 1.251 96 I HN 0.344 nan 8.210 nan 0.000 0.426 97 V N 2.966 122.843 119.914 -0.061 0.000 2.735 97 V HA 1.013 5.133 4.120 -0.000 0.000 0.310 97 V C -0.583 175.512 176.094 0.003 0.000 1.061 97 V CA -0.486 61.768 62.300 -0.077 0.000 0.913 97 V CB 1.625 33.308 31.823 -0.233 0.000 1.005 97 V HN 0.809 nan 8.190 nan 0.000 0.428 98 A N 3.161 126.002 122.820 0.035 0.000 2.520 98 A HA 0.937 5.257 4.320 -0.000 0.000 0.298 98 A C -1.144 176.489 177.584 0.081 0.000 1.051 98 A CA -0.166 51.904 52.037 0.054 0.000 0.690 98 A CB 1.916 20.936 19.000 0.033 0.000 1.281 98 A HN 1.307 nan 8.150 nan 0.000 0.402 99 D N 0.421 120.875 120.400 0.090 0.000 2.758 99 D HA 0.579 5.219 4.640 -0.000 0.000 0.279 99 D C 0.828 177.173 176.300 0.075 0.000 1.111 99 D CA 0.241 54.300 54.000 0.099 0.000 1.109 99 D CB 0.257 41.138 40.800 0.135 0.000 1.428 99 D HN 0.501 nan 8.370 nan 0.000 0.586 100 E N -1.214 119.028 120.200 0.070 0.000 2.409 100 E HA 0.072 4.422 4.350 -0.000 0.000 0.198 100 E C 1.760 178.391 176.600 0.051 0.000 1.024 100 E CA 2.173 58.604 56.400 0.052 0.000 0.861 100 E CB -1.046 28.680 29.700 0.043 0.000 0.788 100 E HN 0.665 nan 8.360 nan 0.000 0.521 101 K N 0.280 120.719 120.400 0.065 0.000 2.190 101 K HA 0.305 4.625 4.320 -0.000 0.000 0.202 101 K C 1.205 177.841 176.600 0.060 0.000 1.045 101 K CA 1.190 57.514 56.287 0.062 0.000 0.976 101 K CB 0.265 32.810 32.500 0.075 0.000 0.849 101 K HN 0.744 nan 8.250 nan 0.000 0.468 102 E N -1.595 118.647 120.200 0.070 0.000 2.447 102 E HA 0.546 4.895 4.350 -0.000 0.000 0.279 102 E C -1.424 175.210 176.600 0.056 0.000 1.053 102 E CA -0.858 55.578 56.400 0.059 0.000 0.840 102 E CB 1.543 31.281 29.700 0.063 0.000 1.409 102 E HN 0.024 nan 8.360 nan 0.000 0.461 103 S N 0.229 115.953 115.700 0.040 0.000 2.513 103 S HA 0.699 5.169 4.470 -0.000 0.000 0.299 103 S C -0.757 173.855 174.600 0.020 0.000 1.087 103 S CA -0.706 57.512 58.200 0.029 0.000 1.012 103 S CB 0.839 64.049 63.200 0.017 0.000 1.044 103 S HN 0.420 nan 8.310 nan 0.000 0.485 104 L N 2.079 123.308 121.223 0.010 0.000 2.466 104 L HA 0.608 4.948 4.340 -0.000 0.000 0.258 104 L C -1.231 175.632 176.870 -0.012 0.000 0.973 104 L CA -0.682 54.158 54.840 -0.000 0.000 0.826 104 L CB 1.754 43.816 42.059 0.004 0.000 1.372 104 L HN 0.531 nan 8.230 nan 0.000 0.409 105 I N 2.613 123.177 120.570 -0.010 0.000 2.359 105 I HA 0.444 4.614 4.170 -0.000 0.000 0.294 105 I C -0.638 175.479 176.117 -0.000 0.000 0.987 105 I CA -0.370 60.927 61.300 -0.004 0.000 1.225 105 I CB 1.690 39.683 38.000 -0.011 0.000 1.366 105 I HN 0.362 nan 8.210 nan 0.000 0.466 106 I N 5.379 125.969 120.570 0.034 0.000 2.433 106 I HA 0.390 4.559 4.170 -0.000 0.000 0.292 106 I C 0.233 176.398 176.117 0.081 0.000 1.001 106 I CA -0.350 60.996 61.300 0.077 0.000 1.119 106 I CB 2.044 40.132 38.000 0.146 0.000 1.289 106 I HN 0.562 nan 8.210 nan 0.000 0.438 107 T N 0.693 115.156 114.554 -0.152 0.000 2.910 107 T HA 0.510 4.860 4.350 -0.000 0.000 0.287 107 T C 0.715 174.696 174.700 -1.199 0.000 1.050 107 T CA -0.537 61.264 62.100 -0.499 0.000 1.011 107 T CB 1.809 70.486 68.868 -0.319 0.000 1.195 107 T HN 0.663 nan 8.240 nan 0.000 0.540 108 G N -0.094 107.744 108.800 -1.603 0.000 3.189 108 G HA2 0.277 4.237 3.960 -0.000 0.000 0.225 108 G HA3 0.277 4.237 3.960 -0.000 0.000 0.225 108 G C 0.890 175.321 174.900 -0.782 0.000 1.159 108 G CA -0.160 43.800 45.100 -1.900 0.000 0.763 108 G HN 0.963 nan 8.290 nan 0.000 0.549 109 I N -3.319 116.941 120.570 -0.517 0.000 3.736 109 I HA 0.533 4.703 4.170 -0.000 0.000 0.338 109 I C 1.070 177.062 176.117 -0.209 0.000 1.558 109 I CA -0.203 60.923 61.300 -0.289 0.000 1.147 109 I CB 0.167 38.038 38.000 -0.215 0.000 1.275 109 I HN 0.016 nan 8.210 nan 0.000 0.454 110 G N 1.106 109.776 108.800 -0.218 0.000 2.198 110 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.260 110 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.260 110 G C -0.450 174.388 174.900 -0.103 0.000 1.025 110 G CA 0.519 45.542 45.100 -0.127 0.000 0.769 110 G HN 0.617 nan 8.290 nan 0.000 0.507 111 D N -1.015 119.308 120.400 -0.127 0.000 2.671 111 D HA 0.669 5.309 4.640 -0.000 0.000 0.232 111 D C -0.522 175.734 176.300 -0.073 0.000 1.114 111 D CA -0.405 53.541 54.000 -0.089 0.000 0.858 111 D CB 2.254 42.998 40.800 -0.093 0.000 1.544 111 D HN 0.227 nan 8.370 nan 0.000 0.471 112 V N 2.778 122.666 119.914 -0.044 0.000 2.482 112 V HA 0.410 4.530 4.120 -0.000 0.000 0.295 112 V C -0.434 175.645 176.094 -0.024 0.000 1.026 112 V CA -0.764 61.521 62.300 -0.025 0.000 0.856 112 V CB 1.846 33.662 31.823 -0.012 0.000 1.001 112 V HN 0.400 nan 8.190 nan 0.000 0.424 113 V N 5.233 125.133 119.914 -0.023 0.000 2.417 113 V HA 0.451 4.571 4.120 -0.000 0.000 0.291 113 V C -0.019 176.067 176.094 -0.012 0.000 1.024 113 V CA -0.653 61.634 62.300 -0.021 0.000 0.861 113 V CB 1.573 33.379 31.823 -0.028 0.000 0.985 113 V HN 0.890 nan 8.190 nan 0.000 0.436 114 Q N 5.559 125.354 119.800 -0.007 0.000 2.227 114 Q HA 0.436 4.776 4.340 -0.000 0.000 0.245 114 Q C -2.229 173.769 176.000 -0.004 0.000 0.926 114 Q CA -1.613 54.190 55.803 -0.001 0.000 0.895 114 Q CB 1.533 30.274 28.738 0.005 0.000 1.230 114 Q HN 0.535 nan 8.270 nan 0.000 0.450 115 P HA 0.063 nan 4.420 nan 0.000 0.276 115 P C -0.478 176.820 177.300 -0.003 0.000 1.261 115 P CA -0.245 62.852 63.100 -0.005 0.000 0.800 115 P CB 0.965 32.663 31.700 -0.003 0.000 1.066 116 E N 0.066 120.263 120.200 -0.006 0.000 2.816 116 E HA 0.040 4.390 4.350 -0.000 0.000 0.260 116 E C 1.770 178.369 176.600 -0.001 0.000 1.414 116 E CA 0.095 56.492 56.400 -0.004 0.000 1.074 116 E CB -0.193 29.503 29.700 -0.007 0.000 1.123 116 E HN 0.611 nan 8.360 nan 0.000 0.664 117 E N 0.930 121.130 120.200 -0.000 0.000 2.265 117 E HA -0.190 4.160 4.350 -0.000 0.000 0.196 117 E C 1.146 177.748 176.600 0.002 0.000 0.996 117 E CA 1.724 58.126 56.400 0.002 0.000 0.832 117 E CB -0.883 28.819 29.700 0.002 0.000 0.756 117 E HN 0.526 nan 8.360 nan 0.000 0.491 118 D N -0.426 119.974 120.400 -0.001 0.000 2.371 118 D HA -0.122 4.517 4.640 -0.000 0.000 0.221 118 D C 0.468 176.767 176.300 -0.001 0.000 0.986 118 D CA 0.610 54.609 54.000 -0.001 0.000 0.899 118 D CB -0.050 40.748 40.800 -0.004 0.000 0.902 118 D HN 0.264 nan 8.370 nan 0.000 0.530 119 Q N -0.667 119.132 119.800 -0.000 0.000 2.468 119 Q HA -0.189 4.151 4.340 -0.000 0.000 0.289 119 Q C -0.505 175.493 176.000 -0.004 0.000 1.299 119 Q CA 0.686 56.489 55.803 0.001 0.000 0.838 119 Q CB -2.264 26.478 28.738 0.006 0.000 1.195 119 Q HN 0.574 nan 8.270 nan 0.000 0.456 120 I N 0.504 121.068 120.570 -0.010 0.000 2.474 120 I HA 0.544 4.714 4.170 -0.000 0.000 0.294 120 I C 0.294 176.399 176.117 -0.020 0.000 1.005 120 I CA -0.748 60.542 61.300 -0.017 0.000 1.113 120 I CB 1.581 39.569 38.000 -0.020 0.000 1.289 120 I HN 0.003 nan 8.210 nan 0.000 0.436 121 L N 5.075 126.284 121.223 -0.024 0.000 2.409 121 L HA 0.927 5.267 4.340 -0.000 0.000 0.262 121 L C -0.722 176.127 176.870 -0.036 0.000 0.992 121 L CA -0.662 54.162 54.840 -0.027 0.000 0.817 121 L CB 2.235 44.282 42.059 -0.019 0.000 1.350 121 L HN 0.729 nan 8.230 nan 0.000 0.411 122 A N 2.935 125.731 122.820 -0.041 0.000 2.547 122 A HA 0.884 5.204 4.320 -0.000 0.000 0.297 122 A C -1.220 176.333 177.584 -0.051 0.000 1.056 122 A CA -0.438 51.568 52.037 -0.051 0.000 0.688 122 A CB 1.766 20.729 19.000 -0.063 0.000 1.282 122 A HN 0.701 nan 8.150 nan 0.000 0.400 123 I N -1.316 119.226 120.570 -0.047 0.000 3.264 123 I HA 0.990 5.160 4.170 -0.000 0.000 0.315 123 I C 0.318 176.408 176.117 -0.045 0.000 1.154 123 I CA -0.617 60.658 61.300 -0.042 0.000 0.962 123 I CB 2.070 40.061 38.000 -0.016 0.000 1.265 123 I HN 2.110 nan 8.210 nan 0.000 0.463 124 G N 1.642 110.419 108.800 -0.039 0.000 2.662 124 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.686 124 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.686 124 G C 0.278 175.159 174.900 -0.031 0.000 1.271 124 G CA -0.067 45.015 45.100 -0.030 0.000 0.816 124 G HN 1.502 nan 8.290 nan 0.000 0.608 125 S N -0.814 114.888 115.700 0.004 0.000 2.400 125 S HA 0.043 4.513 4.470 -0.000 0.000 0.232 125 S C 2.276 176.899 174.600 0.039 0.000 1.025 125 S CA 2.122 60.347 58.200 0.041 0.000 0.993 125 S CB -0.185 63.092 63.200 0.127 0.000 0.808 125 S HN 2.188 nan 8.310 nan 0.000 0.478 126 G N 0.180 109.020 108.800 0.068 0.000 3.088 126 G HA2 0.429 4.389 3.960 -0.000 0.000 0.217 126 G HA3 0.429 4.389 3.960 -0.000 0.000 0.217 126 G C 1.166 176.013 174.900 -0.088 0.000 1.159 126 G CA 0.193 45.355 45.100 0.103 0.000 0.760 126 G HN 0.595 nan 8.290 nan 0.000 0.550 127 G N 1.658 110.386 108.800 -0.119 0.000 2.505 127 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.220 127 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.220 127 G C 1.629 176.414 174.900 -0.191 0.000 1.145 127 G CA 0.988 46.012 45.100 -0.127 0.000 0.761 127 G HN 0.407 nan 8.290 nan 0.000 0.571 128 N N -0.363 118.126 118.700 -0.350 0.000 2.459 128 N HA -0.025 4.715 4.740 -0.000 0.000 0.181 128 N C 1.674 177.009 175.510 -0.290 0.000 1.046 128 N CA 0.616 53.467 53.050 -0.333 0.000 0.904 128 N CB -0.188 38.086 38.487 -0.356 0.000 0.964 128 N HN 0.431 nan 8.380 nan 0.000 0.444 129 Y N 0.855 121.152 120.300 -0.006 0.000 2.286 129 Y HA 0.153 4.703 4.550 -0.000 0.000 0.293 129 Y C 2.391 178.280 175.900 -0.019 0.000 1.124 129 Y CA 0.259 58.355 58.100 -0.008 0.000 1.178 129 Y CB -0.873 37.586 38.460 -0.001 0.000 1.010 129 Y HN -0.024 nan 8.280 nan 0.000 0.536 130 A N -0.016 122.843 122.820 0.066 0.000 1.930 130 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 130 A C 2.206 179.781 177.584 -0.016 0.000 1.175 130 A CA 1.388 53.430 52.037 0.007 0.000 0.627 130 A CB -1.032 17.946 19.000 -0.038 0.000 0.815 130 A HN 0.385 nan 8.150 nan 0.000 0.443 131 L N 0.204 121.406 121.223 -0.035 0.000 2.042 131 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 131 L C 2.497 179.357 176.870 -0.016 0.000 1.076 131 L CA 2.637 57.456 54.840 -0.037 0.000 0.749 131 L CB -0.696 41.329 42.059 -0.056 0.000 0.893 131 L HN 0.304 nan 8.230 nan 0.000 0.432 132 S N -0.107 115.595 115.700 0.003 0.000 2.356 132 S HA -0.147 4.322 4.470 -0.000 0.000 0.223 132 S C 2.094 176.706 174.600 0.020 0.000 1.032 132 S CA 1.159 59.371 58.200 0.021 0.000 1.005 132 S CB -0.734 62.501 63.200 0.058 0.000 0.867 132 S HN 0.671 nan 8.310 nan 0.000 0.449 133 A N 1.662 124.498 122.820 0.026 0.000 1.902 133 A HA 0.136 4.456 4.320 -0.000 0.000 0.217 133 A C 2.371 179.954 177.584 -0.001 0.000 1.181 133 A CA 1.697 53.743 52.037 0.015 0.000 0.623 133 A CB -1.136 17.873 19.000 0.016 0.000 0.818 133 A HN 0.510 nan 8.150 nan 0.000 0.443 134 A N -0.165 122.649 122.820 -0.011 0.000 1.877 134 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 134 A C 2.250 179.827 177.584 -0.012 0.000 1.186 134 A CA 1.597 53.622 52.037 -0.020 0.000 0.620 134 A CB -0.490 18.491 19.000 -0.031 0.000 0.822 134 A HN 0.540 nan 8.150 nan 0.000 0.443 135 R N -0.617 119.878 120.500 -0.009 0.000 2.096 135 R HA -0.081 4.259 4.340 -0.000 0.000 0.235 135 R C 2.463 178.762 176.300 -0.001 0.000 1.127 135 R CA 1.140 57.237 56.100 -0.005 0.000 0.968 135 R CB -0.449 29.848 30.300 -0.005 0.000 0.861 135 R HN 0.531 nan 8.270 nan 0.000 0.440 136 A N 0.940 123.761 122.820 0.001 0.000 1.902 136 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 136 A C 1.965 179.551 177.584 0.002 0.000 1.181 136 A CA 1.149 53.188 52.037 0.003 0.000 0.623 136 A CB -0.319 18.684 19.000 0.007 0.000 0.818 136 A HN 0.090 nan 8.150 nan 0.000 0.443 137 L N -0.604 120.619 121.223 -0.000 0.000 2.056 137 L HA -0.072 4.268 4.340 -0.000 0.000 0.207 137 L C 2.596 179.466 176.870 0.000 0.000 1.078 137 L CA 1.249 56.089 54.840 -0.000 0.000 0.749 137 L CB -0.914 41.143 42.059 -0.003 0.000 0.901 137 L HN 0.201 nan 8.230 nan 0.000 0.433 138 V N 0.002 119.915 119.914 -0.002 0.000 2.358 138 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 138 V C 2.796 178.891 176.094 0.001 0.000 1.047 138 V CA 1.929 64.228 62.300 -0.000 0.000 1.035 138 V CB -0.848 30.974 31.823 -0.003 0.000 0.658 138 V HN 0.616 nan 8.190 nan 0.000 0.452 139 E N -0.476 119.725 120.200 0.001 0.000 2.427 139 E HA -0.102 4.248 4.350 -0.000 0.000 0.196 139 E C 1.500 178.101 176.600 0.003 0.000 1.028 139 E CA 1.102 57.504 56.400 0.002 0.000 0.864 139 E CB -0.290 29.411 29.700 0.001 0.000 0.813 139 E HN 0.741 nan 8.360 nan 0.000 0.514 140 N N -0.392 118.310 118.700 0.003 0.000 2.143 140 N HA 0.052 4.792 4.740 -0.000 0.000 0.222 140 N C 0.212 175.725 175.510 0.004 0.000 1.264 140 N CA 0.881 53.933 53.050 0.004 0.000 0.897 140 N CB 1.662 40.151 38.487 0.004 0.000 1.092 140 N HN 0.498 nan 8.380 nan 0.000 0.516 141 T N -3.790 110.767 114.554 0.005 0.000 2.778 141 T HA 0.564 4.914 4.350 -0.000 0.000 0.293 141 T C 0.327 175.031 174.700 0.007 0.000 1.144 141 T CA -0.314 61.790 62.100 0.006 0.000 1.010 141 T CB 1.788 70.660 68.868 0.007 0.000 1.325 141 T HN -0.089 nan 8.240 nan 0.000 0.515 142 E N 0.028 120.233 120.200 0.008 0.000 2.501 142 E HA 0.486 4.836 4.350 -0.000 0.000 0.201 142 E C 0.757 177.363 176.600 0.011 0.000 1.016 142 E CA -0.344 56.061 56.400 0.009 0.000 0.920 142 E CB -0.481 29.224 29.700 0.008 0.000 1.023 142 E HN 0.690 nan 8.360 nan 0.000 0.474 143 L N 2.175 123.406 121.223 0.013 0.000 2.529 143 L HA 0.110 4.450 4.340 -0.000 0.000 0.287 143 L C 1.373 178.256 176.870 0.022 0.000 1.241 143 L CA 0.007 54.857 54.840 0.018 0.000 0.857 143 L CB 0.696 42.766 42.059 0.017 0.000 1.113 143 L HN 0.426 nan 8.230 nan 0.000 0.504 144 S N 1.596 117.315 115.700 0.032 0.000 2.600 144 S HA 0.273 4.743 4.470 -0.000 0.000 0.265 144 S C 1.098 175.727 174.600 0.048 0.000 1.325 144 S CA -0.279 57.946 58.200 0.041 0.000 1.002 144 S CB 1.411 64.643 63.200 0.053 0.000 0.921 144 S HN 0.698 nan 8.310 nan 0.000 0.554 145 A N 0.656 123.505 122.820 0.049 0.000 1.908 145 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 145 A C 2.081 179.691 177.584 0.044 0.000 1.181 145 A CA 2.177 54.235 52.037 0.035 0.000 0.627 145 A CB -1.715 17.305 19.000 0.033 0.000 0.818 145 A HN 1.106 nan 8.150 nan 0.000 0.445 146 H N -0.277 118.787 119.070 -0.010 0.000 2.321 146 H HA -0.114 4.441 4.556 -0.000 0.000 0.300 146 H C 2.031 177.348 175.328 -0.018 0.000 1.087 146 H CA 2.102 58.143 56.048 -0.012 0.000 1.319 146 H CB -0.029 29.732 29.762 -0.000 0.000 1.379 146 H HN 0.629 nan 8.280 nan 0.000 0.501 147 E N -0.059 120.237 120.200 0.159 0.000 2.110 147 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 147 E C 2.275 178.878 176.600 0.006 0.000 0.988 147 E CA 1.274 57.729 56.400 0.091 0.000 0.804 147 E CB 0.049 29.795 29.700 0.077 0.000 0.745 147 E HN 0.582 nan 8.360 nan 0.000 0.458 148 I N 0.605 121.169 120.570 -0.009 0.000 2.252 148 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 148 I C 2.350 178.417 176.117 -0.084 0.000 1.102 148 I CA 0.663 61.942 61.300 -0.034 0.000 1.385 148 I CB -0.205 37.782 38.000 -0.023 0.000 1.064 148 I HN -0.013 nan 8.210 nan 0.000 0.414 149 V N 1.342 121.184 119.914 -0.121 0.000 2.287 149 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 149 V C 3.058 178.986 176.094 -0.277 0.000 1.053 149 V CA 2.568 64.752 62.300 -0.194 0.000 1.027 149 V CB -1.256 30.430 31.823 -0.229 0.000 0.646 149 V HN 0.618 nan 8.190 nan 0.000 0.447 150 E N 0.185 120.227 120.200 -0.263 0.000 2.077 150 E HA -0.299 4.051 4.350 -0.000 0.000 0.193 150 E C 2.104 178.588 176.600 -0.194 0.000 0.989 150 E CA 1.778 58.020 56.400 -0.263 0.000 0.800 150 E CB -0.534 29.114 29.700 -0.087 0.000 0.746 150 E HN 0.720 nan 8.360 nan 0.000 0.452 151 K N 0.119 120.460 120.400 -0.098 0.000 2.155 151 K HA 0.011 4.331 4.320 -0.000 0.000 0.203 151 K C 2.659 179.219 176.600 -0.066 0.000 1.052 151 K CA 1.165 57.425 56.287 -0.045 0.000 0.948 151 K CB 0.100 32.591 32.500 -0.015 0.000 0.728 151 K HN 0.249 nan 8.250 nan 0.000 0.448 152 S N 1.331 116.967 115.700 -0.106 0.000 2.371 152 S HA -0.007 4.462 4.470 -0.000 0.000 0.224 152 S C 1.871 176.397 174.600 -0.123 0.000 1.029 152 S CA 0.792 58.940 58.200 -0.088 0.000 0.978 152 S CB -0.100 63.047 63.200 -0.087 0.000 0.833 152 S HN 0.173 nan 8.310 nan 0.000 0.466 153 L N 1.036 122.088 121.223 -0.286 0.000 2.083 153 L HA -0.097 4.243 4.340 -0.000 0.000 0.209 153 L C 2.666 179.439 176.870 -0.162 0.000 1.083 153 L CA 1.207 55.802 54.840 -0.408 0.000 0.752 153 L CB -0.353 41.044 42.059 -1.103 0.000 0.899 153 L HN 0.210 nan 8.230 nan 0.000 0.433 154 R N 0.908 121.362 120.500 -0.076 0.000 2.081 154 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 154 R C 2.055 178.426 176.300 0.118 0.000 1.131 154 R CA 1.652 57.887 56.100 0.225 0.000 0.960 154 R CB -0.551 29.868 30.300 0.198 0.000 0.856 154 R HN 0.253 nan 8.270 nan 0.000 0.436 155 I N 0.396 120.996 120.570 0.050 0.000 2.286 155 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 155 I C 2.283 178.429 176.117 0.048 0.000 1.115 155 I CA 1.307 62.629 61.300 0.038 0.000 1.392 155 I CB -0.349 37.666 38.000 0.026 0.000 1.065 155 I HN 0.356 nan 8.210 nan 0.000 0.418 156 A N 0.657 123.527 122.820 0.083 0.000 1.930 156 A HA -0.095 4.224 4.320 -0.000 0.000 0.217 156 A C 2.415 180.069 177.584 0.117 0.000 1.175 156 A CA 1.690 53.817 52.037 0.151 0.000 0.627 156 A CB -1.343 17.753 19.000 0.159 0.000 0.815 156 A HN 0.451 nan 8.150 nan 0.000 0.443 157 G N -0.545 108.333 108.800 0.130 0.000 2.448 157 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.219 157 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.219 157 G C 0.905 175.834 174.900 0.049 0.000 1.127 157 G CA 1.129 46.304 45.100 0.126 0.000 0.766 157 G HN 0.458 nan 8.290 nan 0.000 0.552 158 D N -0.286 120.129 120.400 0.024 0.000 2.349 158 D HA 0.141 4.780 4.640 -0.000 0.000 0.215 158 D C 2.133 178.387 176.300 -0.077 0.000 1.016 158 D CA 0.167 54.155 54.000 -0.020 0.000 0.870 158 D CB 0.474 41.266 40.800 -0.012 0.000 0.917 158 D HN 0.417 nan 8.370 nan 0.000 0.524 159 I N -0.721 119.778 120.570 -0.118 0.000 3.443 159 I HA 0.045 4.215 4.170 -0.000 0.000 0.277 159 I C 0.881 176.860 176.117 -0.229 0.000 1.169 159 I CA 0.016 61.166 61.300 -0.250 0.000 1.419 159 I CB 0.710 38.409 38.000 -0.502 0.000 1.331 159 I HN -0.086 nan 8.210 nan 0.000 0.458 160 C N 3.126 122.361 119.300 -0.108 0.000 2.482 160 C HA 0.203 4.663 4.460 -0.000 0.000 0.378 160 C C 2.186 177.139 174.990 -0.061 0.000 1.284 160 C CA -0.657 58.374 59.018 0.022 0.000 1.826 160 C CB 0.078 27.963 27.740 0.242 0.000 2.473 160 C HN 0.389 nan 8.230 nan 0.000 0.562 161 V N 3.681 123.468 119.914 -0.212 0.000 3.078 161 V HA 0.012 4.132 4.120 -0.000 0.000 0.265 161 V C 1.181 177.020 176.094 -0.424 0.000 1.122 161 V CA 1.498 63.579 62.300 -0.364 0.000 1.141 161 V CB -1.056 30.454 31.823 -0.521 0.000 0.735 161 V HN 0.812 nan 8.190 nan 0.000 0.498 162 F N 0.760 120.733 119.950 0.039 0.000 2.693 162 F HA 0.403 4.930 4.527 -0.000 0.000 0.303 162 F C 0.983 176.805 175.800 0.037 0.000 1.097 162 F CA -0.086 57.934 58.000 0.034 0.000 1.330 162 F CB -0.129 38.892 39.000 0.034 0.000 1.067 162 F HN 0.048 nan 8.300 nan 0.000 0.565 163 T N 1.378 116.025 114.554 0.155 0.000 2.824 163 T HA 0.371 4.720 4.350 -0.000 0.000 0.282 163 T C -0.171 174.586 174.700 0.094 0.000 0.993 163 T CA -0.759 61.423 62.100 0.136 0.000 0.967 163 T CB 1.634 70.594 68.868 0.153 0.000 0.960 163 T HN 0.104 nan 8.240 nan 0.000 0.441 164 N N 0.347 119.101 118.700 0.089 0.000 2.879 164 N HA 0.384 5.124 4.740 -0.000 0.000 0.329 164 N C 0.438 175.966 175.510 0.030 0.000 1.337 164 N CA -0.783 52.288 53.050 0.034 0.000 0.844 164 N CB 0.068 38.548 38.487 -0.011 0.000 1.236 164 N HN 0.466 nan 8.380 nan 0.000 0.601 165 T N -4.223 110.241 114.554 -0.149 0.000 3.248 165 T HA 0.245 4.595 4.350 -0.000 0.000 0.271 165 T C -0.121 173.955 174.700 -1.039 0.000 1.005 165 T CA -0.613 61.179 62.100 -0.514 0.000 0.902 165 T CB -0.955 67.736 68.868 -0.294 0.000 1.102 165 T HN 0.487 nan 8.240 nan 0.000 0.548 166 N N 1.734 120.078 118.700 -0.594 0.000 2.589 166 N HA 0.312 5.052 4.740 -0.000 0.000 0.232 166 N C -1.103 174.254 175.510 -0.254 0.000 1.015 166 N CA -0.773 52.026 53.050 -0.419 0.000 0.931 166 N CB 0.012 38.396 38.487 -0.171 0.000 1.150 166 N HN 0.393 nan 8.380 nan 0.000 0.512 167 F N 0.440 120.387 119.950 -0.006 0.000 2.378 167 F HA 0.383 4.910 4.527 -0.000 0.000 0.325 167 F C 1.103 176.898 175.800 -0.008 0.000 1.097 167 F CA -0.761 57.230 58.000 -0.015 0.000 1.079 167 F CB 1.407 40.393 39.000 -0.024 0.000 1.240 167 F HN 0.028 nan 8.300 nan 0.000 0.519 168 T N 3.425 118.102 114.554 0.204 0.000 2.847 168 T HA 0.556 4.905 4.350 -0.000 0.000 0.291 168 T C -0.602 174.142 174.700 0.073 0.000 0.998 168 T CA -0.433 61.734 62.100 0.112 0.000 0.967 168 T CB 0.681 69.595 68.868 0.077 0.000 0.954 168 T HN 0.323 nan 8.240 nan 0.000 0.441 169 I N 3.031 123.640 120.570 0.065 0.000 2.447 169 I HA 0.427 4.597 4.170 -0.000 0.000 0.287 169 I C -0.317 175.833 176.117 0.055 0.000 1.023 169 I CA -0.923 60.381 61.300 0.006 0.000 1.083 169 I CB 1.893 39.834 38.000 -0.099 0.000 1.245 169 I HN 0.343 nan 8.210 nan 0.000 0.434 170 E N 5.310 125.534 120.200 0.039 0.000 2.195 170 E HA 0.473 4.823 4.350 -0.000 0.000 0.271 170 E C -1.078 175.563 176.600 0.069 0.000 0.923 170 E CA -0.538 55.900 56.400 0.064 0.000 0.790 170 E CB 3.008 32.739 29.700 0.052 0.000 1.155 170 E HN 0.562 nan 8.360 nan 0.000 0.402 171 E N 1.982 122.236 120.200 0.090 0.000 2.312 171 E HA 0.578 4.928 4.350 -0.000 0.000 0.267 171 E C -1.610 175.026 176.600 0.060 0.000 0.894 171 E CA -0.852 55.602 56.400 0.090 0.000 0.773 171 E CB 1.568 31.351 29.700 0.137 0.000 1.241 171 E HN 0.207 nan 8.360 nan 0.000 0.432 172 L N 4.701 125.955 121.223 0.051 0.000 2.470 172 L HA 0.567 4.907 4.340 -0.000 0.000 0.268 172 L C -2.639 174.252 176.870 0.035 0.000 0.964 172 L CA -1.729 53.135 54.840 0.040 0.000 0.839 172 L CB 2.123 44.206 42.059 0.041 0.000 1.276 172 L HN 0.481 nan 8.230 nan 0.000 0.403 173 P HA 0.000 nan 4.420 nan 0.000 0.216 173 P CA 0.000 63.113 63.100 0.022 0.000 0.800 173 P CB 0.000 31.709 31.700 0.015 0.000 0.726