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 1ofi_1_H 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 ELPN 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 0.000 174.730 174.700 0.049 0.000 1.109 1 T CA 0.000 62.130 62.100 0.050 0.000 1.349 1 T CB 0.000 68.864 68.868 -0.006 0.000 0.612 2 T N 2.468 117.036 114.554 0.023 0.000 3.578 2 T HA 0.481 4.831 4.350 0.000 0.000 0.343 2 T C -1.489 173.196 174.700 -0.025 0.000 1.126 2 T CA -0.609 61.501 62.100 0.017 0.000 1.092 2 T CB 0.675 69.588 68.868 0.074 0.000 1.160 2 T HN 0.459 nan 8.240 nan 0.000 0.469 3 I N 3.569 124.106 120.570 -0.056 0.000 2.439 3 I HA 0.548 4.718 4.170 0.000 0.000 0.283 3 I C -0.439 175.634 176.117 -0.073 0.000 1.023 3 I CA -0.950 60.299 61.300 -0.086 0.000 1.100 3 I CB 1.399 39.328 38.000 -0.117 0.000 1.238 3 I HN 0.381 nan 8.210 nan 0.000 0.445 4 V N 5.754 125.622 119.914 -0.077 0.000 2.604 4 V HA 0.687 4.807 4.120 0.000 0.000 0.305 4 V C -0.419 175.628 176.094 -0.077 0.000 1.043 4 V CA -0.135 62.122 62.300 -0.071 0.000 0.888 4 V CB 2.239 34.020 31.823 -0.069 0.000 0.995 4 V HN 0.824 nan 8.190 nan 0.000 0.429 5 S N 4.627 120.289 115.700 -0.062 0.000 2.513 5 S HA 0.868 5.339 4.470 0.000 0.000 0.299 5 S C -1.323 173.250 174.600 -0.045 0.000 1.087 5 S CA -0.476 57.691 58.200 -0.056 0.000 1.012 5 S CB 1.753 64.925 63.200 -0.047 0.000 1.044 5 S HN 0.736 nan 8.310 nan 0.000 0.485 6 V N 4.656 124.545 119.914 -0.040 0.000 2.709 6 V HA 0.602 4.722 4.120 0.000 0.000 0.308 6 V C -0.339 175.744 176.094 -0.017 0.000 1.062 6 V CA -0.854 61.429 62.300 -0.028 0.000 0.901 6 V CB 1.992 33.797 31.823 -0.029 0.000 1.003 6 V HN 0.883 nan 8.190 nan 0.000 0.425 7 R N 4.583 125.077 120.500 -0.011 0.000 2.360 7 R HA 0.795 5.135 4.340 0.000 0.000 0.318 7 R C -0.669 175.631 176.300 -0.000 0.000 0.950 7 R CA -0.635 55.463 56.100 -0.003 0.000 0.837 7 R CB 1.098 31.397 30.300 -0.003 0.000 1.165 7 R HN 0.832 nan 8.270 nan 0.000 0.458 8 R N 3.620 124.122 120.500 0.005 0.000 2.561 8 R HA 0.163 4.503 4.340 0.000 0.000 0.266 8 R C -1.262 175.044 176.300 0.009 0.000 1.091 8 R CA -0.534 55.569 56.100 0.006 0.000 0.927 8 R CB 0.991 31.294 30.300 0.005 0.000 1.240 8 R HN 0.847 nan 8.270 nan 0.000 0.449 9 N N 2.589 121.294 118.700 0.008 0.000 2.667 9 N HA -0.190 4.550 4.740 0.000 0.000 0.263 9 N C 0.570 176.088 175.510 0.012 0.000 1.038 9 N CA 1.763 54.818 53.050 0.009 0.000 0.749 9 N CB -0.732 37.761 38.487 0.008 0.000 0.892 9 N HN 1.047 nan 8.380 nan 0.000 0.546 10 G N -1.150 107.657 108.800 0.012 0.000 2.212 10 G HA2 -0.356 3.604 3.960 0.000 0.000 0.267 10 G HA3 -0.356 3.604 3.960 0.000 0.000 0.267 10 G C -0.305 174.606 174.900 0.019 0.000 1.002 10 G CA 0.575 45.684 45.100 0.015 0.000 0.729 10 G HN 0.499 nan 8.290 nan 0.000 0.517 11 Q N -0.449 119.362 119.800 0.019 0.000 2.331 11 Q HA 0.576 4.916 4.340 0.000 0.000 0.267 11 Q C -0.162 175.850 176.000 0.019 0.000 1.006 11 Q CA -0.590 55.227 55.803 0.024 0.000 0.818 11 Q CB 2.465 31.221 28.738 0.029 0.000 1.276 11 Q HN 0.527 nan 8.270 nan 0.000 0.450 12 V N 0.700 120.625 119.914 0.020 0.000 2.378 12 V HA 0.624 4.744 4.120 0.000 0.000 0.288 12 V C 0.021 176.118 176.094 0.004 0.000 1.016 12 V CA -0.889 61.417 62.300 0.011 0.000 0.840 12 V CB 1.563 33.394 31.823 0.015 0.000 0.994 12 V HN 0.417 nan 8.190 nan 0.000 0.431 13 V N 4.852 124.757 119.914 -0.014 0.000 2.555 13 V HA 0.699 4.819 4.120 0.000 0.000 0.302 13 V C -0.366 175.693 176.094 -0.058 0.000 1.038 13 V CA -0.533 61.742 62.300 -0.042 0.000 0.887 13 V CB 2.149 33.935 31.823 -0.062 0.000 0.991 13 V HN 0.701 nan 8.190 nan 0.000 0.434 14 V N 3.402 123.274 119.914 -0.070 0.000 2.610 14 V HA 0.866 4.986 4.120 0.000 0.000 0.298 14 V C 0.206 176.243 176.094 -0.094 0.000 1.067 14 V CA -0.069 62.187 62.300 -0.073 0.000 0.894 14 V CB 1.684 33.480 31.823 -0.045 0.000 1.015 14 V HN 1.056 nan 8.190 nan 0.000 0.432 15 G N 2.132 110.862 108.800 -0.117 0.000 2.672 15 G HA2 0.884 4.844 3.960 0.000 0.000 0.292 15 G HA3 0.884 4.844 3.960 0.000 0.000 0.292 15 G C -0.551 174.288 174.900 -0.101 0.000 1.375 15 G CA -0.082 44.947 45.100 -0.117 0.000 0.890 15 G HN 1.073 nan 8.290 nan 0.000 0.476 16 G N -0.864 107.906 108.800 -0.051 0.000 2.827 16 G HA2 0.647 4.607 3.960 0.000 0.000 0.296 16 G HA3 0.647 4.607 3.960 0.000 0.000 0.296 16 G C -0.763 174.222 174.900 0.142 0.000 1.362 16 G CA -0.029 45.068 45.100 -0.006 0.000 0.809 16 G HN 0.730 nan 8.290 nan 0.000 0.522 17 D N -1.332 119.146 120.400 0.130 0.000 2.406 17 D HA 0.508 5.149 4.640 0.000 0.000 0.288 17 D C 0.691 176.992 176.300 0.003 0.000 1.186 17 D CA 0.230 54.298 54.000 0.113 0.000 1.098 17 D CB 0.777 41.618 40.800 0.069 0.000 1.160 17 D HN 1.097 nan 8.370 nan 0.000 0.561 18 G N -0.638 108.144 108.800 -0.030 0.000 5.482 18 G HA2 0.099 4.060 3.960 0.000 0.000 0.208 18 G HA3 0.099 4.060 3.960 0.000 0.000 0.208 18 G C -0.659 174.234 174.900 -0.011 0.000 0.756 18 G CA -0.385 44.700 45.100 -0.026 0.000 0.682 18 G HN 0.425 nan 8.290 nan 0.000 0.405 19 Q N 1.291 121.094 119.800 0.004 0.000 2.431 19 Q HA 0.509 4.849 4.340 0.000 0.000 0.249 19 Q C -0.938 175.090 176.000 0.048 0.000 1.025 19 Q CA -0.421 55.400 55.803 0.029 0.000 0.835 19 Q CB 1.558 30.323 28.738 0.046 0.000 1.207 19 Q HN -0.004 nan 8.270 nan 0.000 0.490 20 V N 4.086 124.028 119.914 0.048 0.000 2.372 20 V HA 0.172 4.292 4.120 0.000 0.000 0.261 20 V C -0.132 175.995 176.094 0.055 0.000 1.055 20 V CA 0.037 62.369 62.300 0.054 0.000 0.930 20 V CB 0.928 32.787 31.823 0.059 0.000 1.031 20 V HN 0.768 nan 8.190 nan 0.000 0.479 21 S N 5.624 121.355 115.700 0.051 0.000 2.616 21 S HA 0.739 5.209 4.470 0.000 0.000 0.277 21 S C -0.465 174.151 174.600 0.027 0.000 1.234 21 S CA -0.488 57.754 58.200 0.070 0.000 1.028 21 S CB 1.595 64.858 63.200 0.104 0.000 0.988 21 S HN 0.569 nan 8.310 nan 0.000 0.522 22 L N 1.733 122.988 121.223 0.054 0.000 2.568 22 L HA 0.629 4.970 4.340 0.000 0.000 0.262 22 L C 0.361 177.266 176.870 0.059 0.000 0.980 22 L CA 0.957 55.817 54.840 0.033 0.000 0.882 22 L CB 0.107 42.184 42.059 0.029 0.000 1.198 22 L HN 0.882 nan 8.230 nan 0.000 0.425 23 G N 4.717 113.549 108.800 0.054 0.000 2.720 23 G HA2 -0.388 3.572 3.960 0.000 0.000 0.293 23 G HA3 -0.388 3.572 3.960 0.000 0.000 0.293 23 G C 0.449 175.456 174.900 0.179 0.000 1.256 23 G CA 0.687 45.838 45.100 0.085 0.000 0.974 23 G HN 0.769 nan 8.290 nan 0.000 0.551 24 N N 0.669 119.460 118.700 0.152 0.000 2.116 24 N HA 0.377 5.117 4.740 0.000 0.000 0.230 24 N C 0.293 175.863 175.510 0.100 0.000 1.326 24 N CA 0.910 54.060 53.050 0.166 0.000 0.867 24 N CB 1.320 39.865 38.487 0.096 0.000 1.174 24 N HN 0.950 nan 8.380 nan 0.000 0.506 25 T N -2.465 112.143 114.554 0.091 0.000 2.923 25 T HA 0.641 4.991 4.350 0.000 0.000 0.281 25 T C -0.160 174.585 174.700 0.074 0.000 0.995 25 T CA -0.665 61.470 62.100 0.059 0.000 0.985 25 T CB 1.530 70.423 68.868 0.041 0.000 1.114 25 T HN -0.239 nan 8.240 nan 0.000 0.548 26 V N 2.755 122.700 119.914 0.051 0.000 2.350 26 V HA 0.264 4.384 4.120 0.000 0.000 0.285 26 V C 1.045 177.162 176.094 0.037 0.000 1.014 26 V CA -0.700 61.632 62.300 0.053 0.000 0.831 26 V CB 0.841 32.688 31.823 0.040 0.000 1.000 26 V HN 1.032 nan 8.190 nan 0.000 0.433 27 M N 4.873 124.497 119.600 0.040 0.000 2.091 27 M HA 0.018 4.498 4.480 0.000 0.000 0.259 27 M C 0.894 177.208 176.300 0.024 0.000 1.076 27 M CA 2.008 57.325 55.300 0.029 0.000 1.111 27 M CB -0.062 32.556 32.600 0.029 0.000 1.291 27 M HN 0.511 nan 8.290 nan 0.000 0.417 28 K N -1.273 119.143 120.400 0.028 0.000 2.371 28 K HA 0.494 4.815 4.320 0.000 0.000 0.251 28 K C 0.351 176.962 176.600 0.019 0.000 0.934 28 K CA 0.031 56.332 56.287 0.023 0.000 0.798 28 K CB 1.454 33.972 32.500 0.029 0.000 1.204 28 K HN 0.269 nan 8.250 nan 0.000 0.427 29 G N 1.763 110.567 108.800 0.007 0.000 2.673 29 G HA2 -0.062 3.898 3.960 0.000 0.000 0.208 29 G HA3 -0.062 3.898 3.960 0.000 0.000 0.208 29 G C -0.093 174.797 174.900 -0.016 0.000 1.128 29 G CA -0.113 44.983 45.100 -0.007 0.000 0.805 29 G HN 0.734 nan 8.290 nan 0.000 0.526 30 N N 0.700 119.397 118.700 -0.006 0.000 3.091 30 N HA 0.606 5.346 4.740 0.000 0.000 0.255 30 N C -0.258 175.258 175.510 0.009 0.000 1.204 30 N CA -0.298 52.748 53.050 -0.007 0.000 0.990 30 N CB 1.356 39.841 38.487 -0.003 0.000 1.260 30 N HN 0.207 nan 8.380 nan 0.000 0.502 31 A N 1.630 124.455 122.820 0.007 0.000 2.299 31 A HA 0.704 5.024 4.320 0.000 0.000 0.332 31 A C -0.016 177.568 177.584 0.000 0.000 1.131 31 A CA -0.972 51.079 52.037 0.024 0.000 0.844 31 A CB 0.981 20.002 19.000 0.035 0.000 1.251 31 A HN 0.550 nan 8.150 nan 0.000 0.486 32 R N 1.127 121.631 120.500 0.007 0.000 2.396 32 R HA 0.222 4.562 4.340 0.000 0.000 0.292 32 R C -0.160 176.048 176.300 -0.153 0.000 1.240 32 R CA -0.298 55.780 56.100 -0.037 0.000 1.270 32 R CB 1.013 31.319 30.300 0.009 0.000 1.108 32 R HN 0.722 nan 8.270 nan 0.000 0.573 33 K N 0.436 120.647 120.400 -0.314 0.000 2.432 33 K HA 0.060 4.380 4.320 0.000 0.000 0.196 33 K C 0.463 176.527 176.600 -0.894 0.000 1.038 33 K CA 0.647 56.445 56.287 -0.815 0.000 0.986 33 K CB 0.513 32.660 32.500 -0.588 0.000 0.782 33 K HN 0.124 nan 8.250 nan 0.000 0.485 34 V N 1.874 121.565 119.914 -0.372 0.000 2.448 34 V HA 0.362 4.482 4.120 0.000 0.000 0.295 34 V C -0.346 175.722 176.094 -0.044 0.000 1.025 34 V CA -0.868 61.319 62.300 -0.189 0.000 0.859 34 V CB 1.619 33.368 31.823 -0.123 0.000 0.988 34 V HN 0.159 nan 8.190 nan 0.000 0.431 35 R N 3.051 123.591 120.500 0.067 0.000 2.799 35 R HA 0.678 5.018 4.340 0.000 0.000 0.270 35 R C -1.056 175.360 176.300 0.192 0.000 1.010 35 R CA -1.119 55.060 56.100 0.130 0.000 0.916 35 R CB 2.744 33.132 30.300 0.147 0.000 1.228 35 R HN 0.613 nan 8.270 nan 0.000 0.469 36 R N 0.999 121.604 120.500 0.175 0.000 2.486 36 R HA 0.599 4.940 4.340 0.000 0.000 0.286 36 R C -0.285 176.140 176.300 0.208 0.000 0.999 36 R CA -0.546 55.656 56.100 0.170 0.000 0.993 36 R CB 0.877 31.250 30.300 0.121 0.000 1.084 36 R HN 0.324 nan 8.270 nan 0.000 0.487 37 L N 0.358 121.699 121.223 0.198 0.000 2.223 37 L HA 0.396 4.736 4.340 0.000 0.000 0.243 37 L C -0.530 176.460 176.870 0.200 0.000 1.105 37 L CA -1.391 53.561 54.840 0.187 0.000 0.943 37 L CB 0.321 42.491 42.059 0.184 0.000 1.542 37 L HN 0.545 nan 8.230 nan 0.000 0.437 38 Y N 3.511 123.824 120.300 0.021 0.000 2.880 38 Y HA -0.364 4.186 4.550 0.000 0.000 0.184 38 Y C 0.905 176.809 175.900 0.007 0.000 1.568 38 Y CA 1.053 59.151 58.100 -0.004 0.000 1.030 38 Y CB -0.903 37.543 38.460 -0.024 0.000 1.592 38 Y HN 0.727 nan 8.280 nan 0.000 0.324 39 N N 1.479 120.075 118.700 -0.174 0.000 2.853 39 N HA -0.258 4.482 4.740 0.000 0.000 0.239 39 N C 1.134 176.654 175.510 0.018 0.000 0.967 39 N CA 2.519 55.500 53.050 -0.115 0.000 0.973 39 N CB -1.398 36.983 38.487 -0.176 0.000 1.104 39 N HN 1.762 nan 8.380 nan 0.000 0.602 40 G N -0.807 108.042 108.800 0.082 0.000 2.179 40 G HA2 -0.300 3.660 3.960 0.000 0.000 0.220 40 G HA3 -0.300 3.660 3.960 0.000 0.000 0.220 40 G C 0.557 175.528 174.900 0.118 0.000 0.990 40 G CA 0.567 45.724 45.100 0.096 0.000 0.646 40 G HN 0.469 nan 8.290 nan 0.000 0.517 41 K N 0.135 120.633 120.400 0.164 0.000 2.458 41 K HA 0.401 4.721 4.320 0.000 0.000 0.194 41 K C 0.642 177.319 176.600 0.128 0.000 1.024 41 K CA 0.909 57.285 56.287 0.148 0.000 1.108 41 K CB 0.770 33.375 32.500 0.175 0.000 0.846 41 K HN 0.786 nan 8.250 nan 0.000 0.518 42 V N -1.412 118.592 119.914 0.150 0.000 2.760 42 V HA 0.527 4.647 4.120 0.000 0.000 0.309 42 V C -1.100 175.082 176.094 0.147 0.000 1.077 42 V CA -1.401 60.982 62.300 0.139 0.000 0.910 42 V CB 1.550 33.471 31.823 0.163 0.000 1.008 42 V HN -0.146 nan 8.190 nan 0.000 0.424 43 L N 3.711 125.004 121.223 0.118 0.000 2.334 43 L HA 1.005 5.346 4.340 0.000 0.000 0.276 43 L C 0.270 177.201 176.870 0.102 0.000 1.014 43 L CA -0.449 54.456 54.840 0.108 0.000 0.815 43 L CB 1.877 43.975 42.059 0.064 0.000 1.268 43 L HN 1.143 nan 8.230 nan 0.000 0.428 44 A N 1.346 124.252 122.820 0.142 0.000 2.437 44 A HA 0.817 5.137 4.320 0.000 0.000 0.293 44 A C -0.399 177.276 177.584 0.153 0.000 1.038 44 A CA -0.243 51.877 52.037 0.139 0.000 0.708 44 A CB 1.344 20.471 19.000 0.211 0.000 1.251 44 A HN 0.730 nan 8.150 nan 0.000 0.409 45 G N 1.029 109.849 108.800 0.033 0.000 2.415 45 G HA2 0.713 4.673 3.960 0.000 0.000 0.327 45 G HA3 0.713 4.673 3.960 0.000 0.000 0.327 45 G C -0.741 174.118 174.900 -0.068 0.000 1.182 45 G CA -0.566 44.457 45.100 -0.129 0.000 0.924 45 G HN 1.157 nan 8.290 nan 0.000 0.470 46 F N 0.771 120.657 119.950 -0.106 0.000 2.529 46 F HA 0.872 5.399 4.527 0.000 0.000 0.320 46 F C 0.006 175.750 175.800 -0.094 0.000 1.118 46 F CA -1.755 56.185 58.000 -0.100 0.000 0.915 46 F CB 1.629 40.550 39.000 -0.130 0.000 1.161 46 F HN 0.662 nan 8.300 nan 0.000 0.445 47 A N 1.913 124.757 122.820 0.040 0.000 2.387 47 A HA 1.044 5.364 4.320 0.000 0.000 0.298 47 A C 0.363 177.981 177.584 0.057 0.000 1.165 47 A CA -0.434 51.603 52.037 0.000 0.000 0.814 47 A CB 0.906 19.880 19.000 -0.044 0.000 1.357 47 A HN 2.259 nan 8.150 nan 0.000 0.443 48 G N -1.087 107.727 108.800 0.024 0.000 2.460 48 G HA2 0.434 4.394 3.960 0.000 0.000 0.207 48 G HA3 0.434 4.394 3.960 0.000 0.000 0.207 48 G C 0.285 175.205 174.900 0.032 0.000 1.170 48 G CA 0.082 45.193 45.100 0.018 0.000 1.151 48 G HN 2.022 nan 8.290 nan 0.000 0.575 49 G N -0.418 108.413 108.800 0.052 0.000 2.370 49 G HA2 0.608 4.568 3.960 0.000 0.000 0.317 49 G HA3 0.608 4.568 3.960 0.000 0.000 0.317 49 G C 0.984 175.961 174.900 0.128 0.000 1.162 49 G CA 1.297 46.433 45.100 0.060 0.000 0.922 49 G HN 1.219 nan 8.290 nan 0.000 0.454 50 T N 2.957 117.607 114.554 0.160 0.000 2.442 50 T HA -0.430 3.920 4.350 0.000 0.000 0.237 50 T C 2.822 177.673 174.700 0.253 0.000 1.361 50 T CA 2.936 65.194 62.100 0.264 0.000 1.127 50 T CB -0.707 68.241 68.868 0.134 0.000 0.845 50 T HN 0.898 nan 8.240 nan 0.000 0.433 51 A N 2.046 124.927 122.820 0.101 0.000 1.870 51 A HA -0.325 3.995 4.320 0.000 0.000 0.219 51 A C 2.059 179.723 177.584 0.132 0.000 1.286 51 A CA 2.885 54.964 52.037 0.069 0.000 0.682 51 A CB -1.373 17.649 19.000 0.038 0.000 0.844 51 A HN 0.620 nan 8.150 nan 0.000 0.460 52 D N -0.434 120.036 120.400 0.117 0.000 2.117 52 D HA 0.044 4.685 4.640 0.000 0.000 0.197 52 D C 2.222 178.607 176.300 0.141 0.000 0.987 52 D CA 1.641 55.715 54.000 0.123 0.000 0.829 52 D CB -0.425 40.430 40.800 0.092 0.000 0.961 52 D HN 0.513 nan 8.370 nan 0.000 0.460 53 A N 0.310 123.222 122.820 0.153 0.000 1.884 53 A HA -0.234 4.086 4.320 0.000 0.000 0.219 53 A C 2.009 179.531 177.584 -0.104 0.000 1.197 53 A CA 1.405 53.502 52.037 0.098 0.000 0.637 53 A CB -1.168 17.970 19.000 0.230 0.000 0.827 53 A HN 0.180 nan 8.150 nan 0.000 0.450 54 F N -0.092 119.735 119.950 -0.206 0.000 2.075 54 F HA -0.145 4.382 4.527 0.000 0.000 0.297 54 F C 2.997 178.812 175.800 0.024 0.000 1.113 54 F CA 1.896 59.757 58.000 -0.232 0.000 1.218 54 F CB -1.071 37.832 39.000 -0.162 0.000 0.984 54 F HN 0.298 nan 8.300 nan 0.000 0.472 55 T N 0.497 115.193 114.554 0.238 0.000 2.720 55 T HA -0.182 4.168 4.350 0.000 0.000 0.268 55 T C 2.195 177.002 174.700 0.180 0.000 1.037 55 T CA 1.347 63.558 62.100 0.184 0.000 1.144 55 T CB -0.499 68.456 68.868 0.145 0.000 0.864 55 T HN 0.178 nan 8.240 nan 0.000 0.444 56 L N 0.111 121.446 121.223 0.185 0.000 2.012 56 L HA -0.023 4.317 4.340 0.000 0.000 0.210 56 L C 2.143 179.133 176.870 0.200 0.000 1.073 56 L CA 2.503 57.471 54.840 0.214 0.000 0.748 56 L CB -1.464 40.698 42.059 0.172 0.000 0.891 56 L HN 0.500 nan 8.230 nan 0.000 0.431 57 F N 1.456 121.378 119.950 -0.047 0.000 2.010 57 F HA -0.265 4.262 4.527 0.000 0.000 0.296 57 F C 2.415 178.244 175.800 0.047 0.000 1.146 57 F CA 2.213 60.162 58.000 -0.085 0.000 1.181 57 F CB -0.446 38.286 39.000 -0.447 0.000 0.965 57 F HN 0.186 nan 8.300 nan 0.000 0.480 58 E N 0.541 120.742 120.200 0.002 0.000 2.086 58 E HA -0.311 4.039 4.350 0.000 0.000 0.205 58 E C 2.118 178.664 176.600 -0.090 0.000 1.027 58 E CA 1.948 58.288 56.400 -0.101 0.000 0.830 58 E CB -0.671 29.104 29.700 0.126 0.000 0.751 58 E HN 0.384 nan 8.360 nan 0.000 0.456 59 L N 0.193 121.425 121.223 0.015 0.000 1.997 59 L HA -0.228 4.112 4.340 0.000 0.000 0.216 59 L C 2.311 179.187 176.870 0.011 0.000 1.074 59 L CA 1.822 56.669 54.840 0.012 0.000 0.763 59 L CB -0.649 41.437 42.059 0.044 0.000 0.890 59 L HN 0.158 nan 8.230 nan 0.000 0.434 60 F N 0.216 120.111 119.950 -0.091 0.000 2.192 60 F HA -0.266 4.261 4.527 0.000 0.000 0.301 60 F C 2.465 178.181 175.800 -0.140 0.000 1.079 60 F CA 1.992 59.937 58.000 -0.092 0.000 1.303 60 F CB -0.198 38.758 39.000 -0.073 0.000 1.024 60 F HN 0.287 nan 8.300 nan 0.000 0.494 61 E N 0.130 120.236 120.200 -0.157 0.000 2.006 61 E HA -0.219 4.131 4.350 0.000 0.000 0.192 61 E C 2.248 178.735 176.600 -0.189 0.000 0.993 61 E CA 0.953 57.211 56.400 -0.237 0.000 0.808 61 E CB -0.177 29.343 29.700 -0.299 0.000 0.764 61 E HN 0.148 nan 8.360 nan 0.000 0.449 62 R N 0.535 120.958 120.500 -0.129 0.000 2.294 62 R HA -0.174 4.166 4.340 0.000 0.000 0.250 62 R C 1.940 178.188 176.300 -0.086 0.000 1.181 62 R CA 1.094 57.145 56.100 -0.083 0.000 1.016 62 R CB -0.318 29.947 30.300 -0.059 0.000 0.869 62 R HN 0.085 nan 8.270 nan 0.000 0.476 63 K N 0.281 120.582 120.400 -0.166 0.000 2.099 63 K HA 0.144 4.465 4.320 0.000 0.000 0.203 63 K C 2.104 178.605 176.600 -0.164 0.000 1.047 63 K CA 0.421 56.607 56.287 -0.168 0.000 0.963 63 K CB -0.217 32.094 32.500 -0.315 0.000 0.759 63 K HN 0.000 nan 8.250 nan 0.000 0.451 64 L N 1.233 122.242 121.223 -0.358 0.000 2.013 64 L HA -0.266 4.075 4.340 0.000 0.000 0.212 64 L C 2.161 179.022 176.870 -0.015 0.000 1.073 64 L CA 1.425 56.098 54.840 -0.277 0.000 0.753 64 L CB -0.509 41.386 42.059 -0.273 0.000 0.890 64 L HN 0.275 nan 8.230 nan 0.000 0.432 65 E N -0.021 120.207 120.200 0.048 0.000 2.049 65 E HA -0.268 4.082 4.350 0.000 0.000 0.198 65 E C 2.199 178.834 176.600 0.059 0.000 1.007 65 E CA 1.720 58.178 56.400 0.096 0.000 0.809 65 E CB -0.334 29.376 29.700 0.017 0.000 0.749 65 E HN 0.588 nan 8.360 nan 0.000 0.450 66 M N -0.049 119.571 119.600 0.033 0.000 2.229 66 M HA -0.125 4.356 4.480 0.000 0.000 0.264 66 M C 0.681 176.891 176.300 -0.150 0.000 1.063 66 M CA 1.232 56.507 55.300 -0.041 0.000 1.114 66 M CB -0.336 32.247 32.600 -0.028 0.000 1.387 66 M HN 0.062 nan 8.290 nan 0.000 0.420 67 H N 0.243 119.276 119.070 -0.062 0.000 2.507 67 H HA 0.260 4.816 4.556 0.000 0.000 0.271 67 H C -0.360 174.886 175.328 -0.137 0.000 1.224 67 H CA -0.281 55.742 56.048 -0.042 0.000 1.000 67 H CB -0.359 29.387 29.762 -0.025 0.000 1.663 67 H HN 0.238 nan 8.280 nan 0.000 0.548 68 Q N 0.288 120.058 119.800 -0.050 0.000 2.378 68 Q HA -0.258 4.082 4.340 0.000 0.000 0.296 68 Q C 1.198 176.829 176.000 -0.613 0.000 1.209 68 Q CA 0.901 56.615 55.803 -0.149 0.000 0.910 68 Q CB -1.626 26.993 28.738 -0.198 0.000 1.240 68 Q HN 0.882 nan 8.270 nan 0.000 0.499 69 G N -0.138 108.244 108.800 -0.696 0.000 2.246 69 G HA2 -0.312 3.648 3.960 0.000 0.000 0.273 69 G HA3 -0.312 3.648 3.960 0.000 0.000 0.273 69 G C -0.369 174.151 174.900 -0.634 0.000 1.055 69 G CA 0.116 44.559 45.100 -1.096 0.000 0.851 69 G HN 0.583 nan 8.290 nan 0.000 0.500 70 H N 0.631 119.548 119.070 -0.255 0.000 3.014 70 H HA 0.186 4.742 4.556 0.000 0.000 0.266 70 H C 1.755 177.019 175.328 -0.106 0.000 1.455 70 H CA -0.463 55.500 56.048 -0.141 0.000 1.402 70 H CB 0.695 30.415 29.762 -0.070 0.000 1.626 70 H HN 0.189 nan 8.280 nan 0.000 0.520 71 L N 2.870 124.114 121.223 0.036 0.000 2.058 71 L HA -0.291 4.049 4.340 0.000 0.000 0.226 71 L C 1.959 178.919 176.870 0.150 0.000 1.089 71 L CA 1.688 56.610 54.840 0.138 0.000 0.799 71 L CB -0.553 41.584 42.059 0.130 0.000 0.900 71 L HN 0.456 nan 8.230 nan 0.000 0.442 72 L N 0.059 121.337 121.223 0.093 0.000 1.961 72 L HA -0.258 4.082 4.340 0.000 0.000 0.210 72 L C 2.681 179.572 176.870 0.036 0.000 1.072 72 L CA 2.341 57.218 54.840 0.061 0.000 0.749 72 L CB -1.059 41.015 42.059 0.024 0.000 0.889 72 L HN 0.417 nan 8.230 nan 0.000 0.432 73 K N -0.749 119.658 120.400 0.011 0.000 2.009 73 K HA -0.180 4.140 4.320 0.000 0.000 0.210 73 K C 2.090 178.598 176.600 -0.154 0.000 1.049 73 K CA 1.971 58.233 56.287 -0.041 0.000 0.929 73 K CB -0.002 32.498 32.500 0.000 0.000 0.714 73 K HN 0.217 nan 8.250 nan 0.000 0.440 74 S N 0.648 116.229 115.700 -0.198 0.000 2.369 74 S HA -0.249 4.221 4.470 0.000 0.000 0.225 74 S C 2.061 176.542 174.600 -0.198 0.000 1.043 74 S CA 1.486 59.448 58.200 -0.396 0.000 1.074 74 S CB -0.619 62.273 63.200 -0.514 0.000 0.962 74 S HN 0.581 nan 8.310 nan 0.000 0.433 75 A N 1.353 124.225 122.820 0.087 0.000 1.884 75 A HA -0.173 4.148 4.320 0.000 0.000 0.219 75 A C 2.355 180.009 177.584 0.116 0.000 1.197 75 A CA 2.222 54.425 52.037 0.277 0.000 0.637 75 A CB -1.366 17.809 19.000 0.292 0.000 0.827 75 A HN 0.358 nan 8.150 nan 0.000 0.450 76 V N 0.136 120.073 119.914 0.039 0.000 2.231 76 V HA -0.334 3.786 4.120 0.000 0.000 0.250 76 V C 2.588 178.683 176.094 0.001 0.000 1.058 76 V CA 2.402 64.713 62.300 0.018 0.000 1.022 76 V CB -0.999 30.816 31.823 -0.012 0.000 0.640 76 V HN 0.567 nan 8.190 nan 0.000 0.445 77 E N -0.215 119.932 120.200 -0.088 0.000 2.033 77 E HA -0.272 4.079 4.350 0.000 0.000 0.199 77 E C 2.181 178.753 176.600 -0.047 0.000 1.011 77 E CA 1.692 58.034 56.400 -0.098 0.000 0.815 77 E CB -0.664 28.887 29.700 -0.248 0.000 0.755 77 E HN 0.468 nan 8.360 nan 0.000 0.451 78 L N 0.885 122.087 121.223 -0.035 0.000 2.089 78 L HA -0.241 4.099 4.340 0.000 0.000 0.213 78 L C 2.198 179.139 176.870 0.119 0.000 1.079 78 L CA 2.261 57.110 54.840 0.015 0.000 0.758 78 L CB -0.586 41.573 42.059 0.167 0.000 0.891 78 L HN 0.097 nan 8.230 nan 0.000 0.433 79 A N -1.098 121.848 122.820 0.211 0.000 1.873 79 A HA -0.198 4.122 4.320 0.000 0.000 0.215 79 A C 2.222 179.945 177.584 0.233 0.000 1.186 79 A CA 1.683 53.913 52.037 0.322 0.000 0.616 79 A CB -0.502 18.614 19.000 0.194 0.000 0.823 79 A HN 0.368 nan 8.150 nan 0.000 0.442 80 K N 0.700 121.158 120.400 0.098 0.000 2.160 80 K HA -0.159 4.161 4.320 0.000 0.000 0.206 80 K C 1.305 177.916 176.600 0.018 0.000 1.047 80 K CA 1.655 57.975 56.287 0.055 0.000 0.930 80 K CB -0.507 32.004 32.500 0.018 0.000 0.720 80 K HN 0.494 nan 8.250 nan 0.000 0.450 81 D N -1.100 119.253 120.400 -0.078 0.000 2.218 81 D HA -0.172 4.468 4.640 0.000 0.000 0.204 81 D C 1.444 177.625 176.300 -0.198 0.000 0.976 81 D CA 0.734 54.608 54.000 -0.211 0.000 0.853 81 D CB -0.046 40.507 40.800 -0.412 0.000 0.939 81 D HN 0.302 nan 8.370 nan 0.000 0.481 82 W N 0.706 122.013 121.300 0.011 0.000 2.525 82 W HA 0.139 4.799 4.660 0.000 0.000 0.288 82 W C 0.748 177.272 176.519 0.008 0.000 1.200 82 W CA -0.094 57.257 57.345 0.010 0.000 1.349 82 W CB -0.199 29.268 29.460 0.011 0.000 1.102 82 W HN -0.129 nan 8.180 nan 0.000 0.558 83 R N 1.586 122.222 120.500 0.227 0.000 3.701 83 R HA 0.127 4.467 4.340 0.000 0.000 0.210 83 R C 0.134 176.480 176.300 0.077 0.000 1.598 83 R CA 0.392 56.570 56.100 0.130 0.000 1.427 83 R CB -0.182 30.182 30.300 0.108 0.000 1.339 83 R HN -0.050 nan 8.270 nan 0.000 0.720 84 T N -3.748 110.845 114.554 0.066 0.000 2.572 84 T HA 0.127 4.477 4.350 0.000 0.000 0.274 84 T C 0.494 175.214 174.700 0.034 0.000 0.949 84 T CA -0.640 61.482 62.100 0.037 0.000 1.126 84 T CB 0.764 69.642 68.868 0.016 0.000 1.478 84 T HN 0.220 nan 8.240 nan 0.000 0.492 85 D N -0.864 119.548 120.400 0.022 0.000 2.327 85 D HA 0.159 4.799 4.640 0.000 0.000 0.205 85 D C 0.750 177.063 176.300 0.020 0.000 0.989 85 D CA 0.093 54.105 54.000 0.020 0.000 0.873 85 D CB 0.186 40.994 40.800 0.013 0.000 0.955 85 D HN 0.303 nan 8.370 nan 0.000 0.515 86 R N 1.033 121.543 120.500 0.016 0.000 2.360 86 R HA 0.657 4.997 4.340 0.000 0.000 0.318 86 R C -0.553 175.760 176.300 0.020 0.000 0.950 86 R CA -0.716 55.392 56.100 0.013 0.000 0.837 86 R CB 0.707 31.007 30.300 -0.001 0.000 1.165 86 R HN 0.091 nan 8.270 nan 0.000 0.458 87 A N 3.554 126.398 122.820 0.040 0.000 2.521 87 A HA 0.172 4.492 4.320 0.000 0.000 0.237 87 A C -0.349 177.263 177.584 0.047 0.000 1.087 87 A CA 0.033 52.113 52.037 0.072 0.000 0.777 87 A CB 0.163 19.210 19.000 0.078 0.000 1.035 87 A HN 0.671 nan 8.150 nan 0.000 0.510 88 L N 1.855 123.139 121.223 0.101 0.000 2.551 88 L HA 0.275 4.615 4.340 0.000 0.000 0.248 88 L C 0.848 177.841 176.870 0.206 0.000 1.509 88 L CA 0.116 54.961 54.840 0.009 0.000 0.842 88 L CB -0.906 40.931 42.059 -0.371 0.000 1.087 88 L HN 1.199 nan 8.230 nan 0.000 0.512 89 R N 2.036 122.631 120.500 0.158 0.000 3.883 89 R HA -0.295 4.045 4.340 0.000 0.000 0.407 89 R C -0.271 176.166 176.300 0.229 0.000 0.242 89 R CA 2.351 58.553 56.100 0.169 0.000 1.306 89 R CB -0.479 29.916 30.300 0.157 0.000 0.973 89 R HN 0.513 nan 8.270 nan 0.000 0.574 90 K N -0.007 120.549 120.400 0.260 0.000 1.999 90 K HA 0.042 4.363 4.320 0.000 0.000 0.389 90 K C -1.459 175.196 176.600 0.091 0.000 1.811 90 K CA -0.362 56.012 56.287 0.145 0.000 1.124 90 K CB -0.158 32.371 32.500 0.048 0.000 1.383 90 K HN 0.207 nan 8.250 nan 0.000 0.445 91 L N 2.510 123.799 121.223 0.111 0.000 2.426 91 L HA 0.210 4.551 4.340 0.000 0.000 0.271 91 L C 1.044 177.909 176.870 -0.007 0.000 1.169 91 L CA 0.619 55.510 54.840 0.084 0.000 0.836 91 L CB 1.005 43.157 42.059 0.156 0.000 1.112 91 L HN 0.675 nan 8.230 nan 0.000 0.465 92 E N 2.660 122.868 120.200 0.013 0.000 2.674 92 E HA 0.503 4.853 4.350 0.000 0.000 0.240 92 E C -0.989 175.609 176.600 -0.002 0.000 1.213 92 E CA -0.204 56.189 56.400 -0.012 0.000 1.357 92 E CB 0.517 30.214 29.700 -0.004 0.000 1.467 92 E HN 0.650 nan 8.360 nan 0.000 0.448 93 A N 1.869 124.684 122.820 -0.009 0.000 2.594 93 A HA 0.577 4.897 4.320 0.000 0.000 0.296 93 A C -0.845 176.737 177.584 -0.004 0.000 1.056 93 A CA -0.676 51.369 52.037 0.014 0.000 0.693 93 A CB 1.134 20.176 19.000 0.070 0.000 1.278 93 A HN 0.303 nan 8.150 nan 0.000 0.408 94 M N 0.951 120.551 119.600 -0.000 0.000 2.753 94 M HA 0.742 5.222 4.480 0.000 0.000 0.299 94 M C -0.828 175.485 176.300 0.023 0.000 1.219 94 M CA -0.756 54.533 55.300 -0.018 0.000 0.900 94 M CB 1.850 34.424 32.600 -0.044 0.000 1.628 94 M HN 0.648 nan 8.290 nan 0.000 0.502 95 L N 0.972 122.187 121.223 -0.012 0.000 2.505 95 L HA 0.563 4.903 4.340 0.000 0.000 0.259 95 L C -1.838 174.989 176.870 -0.071 0.000 0.952 95 L CA -0.562 54.276 54.840 -0.002 0.000 0.840 95 L CB 2.383 44.435 42.059 -0.011 0.000 1.358 95 L HN 0.644 nan 8.230 nan 0.000 0.409 96 I N 4.919 125.452 120.570 -0.062 0.000 2.390 96 I HA 0.326 4.496 4.170 0.000 0.000 0.283 96 I C -0.306 175.756 176.117 -0.093 0.000 1.016 96 I CA -0.790 60.461 61.300 -0.082 0.000 1.151 96 I CB 1.697 39.657 38.000 -0.066 0.000 1.293 96 I HN 0.243 nan 8.210 nan 0.000 0.458 97 V N 3.341 123.164 119.914 -0.152 0.000 2.513 97 V HA 0.999 5.119 4.120 0.000 0.000 0.299 97 V C -0.105 175.961 176.094 -0.047 0.000 1.035 97 V CA -0.412 61.797 62.300 -0.150 0.000 0.889 97 V CB 1.445 33.007 31.823 -0.434 0.000 0.988 97 V HN 0.759 nan 8.190 nan 0.000 0.440 98 A N 3.487 126.313 122.820 0.011 0.000 2.574 98 A HA 0.918 5.238 4.320 0.000 0.000 0.297 98 A C -1.241 176.373 177.584 0.051 0.000 1.062 98 A CA -0.153 51.900 52.037 0.026 0.000 0.686 98 A CB 1.997 21.002 19.000 0.009 0.000 1.285 98 A HN 1.324 nan 8.150 nan 0.000 0.403 99 D N 0.237 120.665 120.400 0.047 0.000 2.759 99 D HA 0.403 5.043 4.640 0.000 0.000 0.321 99 D C 0.490 176.812 176.300 0.037 0.000 1.267 99 D CA -0.365 53.664 54.000 0.048 0.000 0.933 99 D CB -0.060 40.768 40.800 0.047 0.000 1.431 99 D HN 0.245 nan 8.370 nan 0.000 0.504 100 E N -0.119 120.103 120.200 0.036 0.000 2.446 100 E HA -0.246 4.105 4.350 0.000 0.000 0.248 100 E C 0.401 177.018 176.600 0.027 0.000 1.081 100 E CA 2.352 58.771 56.400 0.032 0.000 1.143 100 E CB -0.176 29.543 29.700 0.032 0.000 1.012 100 E HN 0.396 nan 8.360 nan 0.000 0.487 101 K N 0.094 120.511 120.400 0.028 0.000 3.012 101 K HA 0.284 4.605 4.320 0.000 0.000 0.207 101 K C -0.689 175.924 176.600 0.022 0.000 1.130 101 K CA -0.027 56.274 56.287 0.022 0.000 1.021 101 K CB 1.221 33.733 32.500 0.021 0.000 0.736 101 K HN 0.005 nan 8.250 nan 0.000 0.448 102 E N 0.109 120.324 120.200 0.025 0.000 2.354 102 E HA 0.332 4.682 4.350 0.000 0.000 0.283 102 E C -1.224 175.389 176.600 0.021 0.000 0.938 102 E CA -0.308 56.106 56.400 0.024 0.000 0.777 102 E CB 2.150 31.872 29.700 0.036 0.000 1.222 102 E HN -0.133 nan 8.360 nan 0.000 0.423 103 S N 2.220 117.925 115.700 0.010 0.000 2.557 103 S HA 0.772 5.242 4.470 0.000 0.000 0.291 103 S C -0.703 173.890 174.600 -0.012 0.000 1.116 103 S CA -0.554 57.644 58.200 -0.003 0.000 0.992 103 S CB 1.000 64.194 63.200 -0.010 0.000 1.028 103 S HN 0.302 nan 8.310 nan 0.000 0.484 104 L N 2.808 124.013 121.223 -0.029 0.000 2.469 104 L HA 0.648 4.988 4.340 0.000 0.000 0.256 104 L C -1.094 175.735 176.870 -0.068 0.000 1.006 104 L CA -0.760 54.057 54.840 -0.037 0.000 0.832 104 L CB 2.047 44.094 42.059 -0.020 0.000 1.421 104 L HN 0.590 nan 8.230 nan 0.000 0.410 105 I N 2.295 122.829 120.570 -0.060 0.000 2.378 105 I HA 0.543 4.713 4.170 0.000 0.000 0.291 105 I C -1.109 174.964 176.117 -0.073 0.000 0.992 105 I CA -0.413 60.844 61.300 -0.072 0.000 1.154 105 I CB 1.196 39.161 38.000 -0.059 0.000 1.315 105 I HN 0.475 nan 8.210 nan 0.000 0.448 106 I N 6.530 127.045 120.570 -0.092 0.000 2.474 106 I HA 0.399 4.569 4.170 0.000 0.000 0.294 106 I C 0.128 176.196 176.117 -0.083 0.000 1.005 106 I CA -0.505 60.751 61.300 -0.074 0.000 1.113 106 I CB 2.281 40.233 38.000 -0.080 0.000 1.289 106 I HN 0.566 nan 8.210 nan 0.000 0.436 107 T N 0.508 114.989 114.554 -0.121 0.000 2.950 107 T HA 0.459 4.809 4.350 0.000 0.000 0.288 107 T C 0.657 175.133 174.700 -0.373 0.000 1.035 107 T CA -0.725 61.261 62.100 -0.190 0.000 1.028 107 T CB 1.811 70.562 68.868 -0.194 0.000 1.109 107 T HN 0.731 nan 8.240 nan 0.000 0.514 108 G N 0.129 108.682 108.800 -0.412 0.000 3.424 108 G HA2 0.359 4.319 3.960 0.000 0.000 0.263 108 G HA3 0.359 4.319 3.960 0.000 0.000 0.263 108 G C 0.847 175.044 174.900 -1.172 0.000 1.310 108 G CA -0.191 44.491 45.100 -0.696 0.000 1.089 108 G HN 0.892 nan 8.290 nan 0.000 0.534 109 I N -4.672 115.227 120.570 -1.118 0.000 4.471 109 I HA 0.475 4.646 4.170 0.000 0.000 0.326 109 I C 1.099 176.738 176.117 -0.795 0.000 1.300 109 I CA 0.131 60.896 61.300 -0.892 0.000 1.237 109 I CB 0.719 38.479 38.000 -0.400 0.000 1.195 109 I HN 0.095 nan 8.210 nan 0.000 0.427 110 G N 3.149 111.561 108.800 -0.646 0.000 2.330 110 G HA2 -0.036 3.924 3.960 0.000 0.000 0.125 110 G HA3 -0.036 3.924 3.960 0.000 0.000 0.125 110 G C -1.115 173.805 174.900 0.033 0.000 1.060 110 G CA -0.094 45.001 45.100 -0.009 0.000 0.743 110 G HN 0.665 nan 8.290 nan 0.000 0.480 111 D N -1.218 119.165 120.400 -0.028 0.000 2.837 111 D HA 0.574 5.215 4.640 0.000 0.000 0.220 111 D C -0.079 176.219 176.300 -0.002 0.000 1.236 111 D CA -0.300 53.698 54.000 -0.003 0.000 0.838 111 D CB 1.499 42.280 40.800 -0.032 0.000 1.647 111 D HN 1.003 nan 8.370 nan 0.000 0.486 112 V N -0.980 118.945 119.914 0.017 0.000 2.612 112 V HA 0.925 5.045 4.120 0.000 0.000 0.301 112 V C -0.525 175.566 176.094 -0.005 0.000 1.046 112 V CA -0.739 61.568 62.300 0.012 0.000 0.946 112 V CB 1.623 33.468 31.823 0.036 0.000 1.003 112 V HN 0.550 nan 8.190 nan 0.000 0.459 113 V N 3.691 123.595 119.914 -0.015 0.000 2.623 113 V HA 0.453 4.574 4.120 0.000 0.000 0.304 113 V C -0.324 175.759 176.094 -0.018 0.000 1.054 113 V CA -0.469 61.820 62.300 -0.019 0.000 0.882 113 V CB 1.584 33.389 31.823 -0.029 0.000 1.002 113 V HN 1.043 nan 8.190 nan 0.000 0.424 114 Q N 4.113 123.906 119.800 -0.013 0.000 2.230 114 Q HA 0.439 4.779 4.340 0.000 0.000 0.248 114 Q C -2.134 173.857 176.000 -0.015 0.000 0.915 114 Q CA -1.498 54.298 55.803 -0.011 0.000 0.900 114 Q CB 1.719 30.453 28.738 -0.006 0.000 1.229 114 Q HN 0.514 nan 8.270 nan 0.000 0.439 115 P HA -0.048 nan 4.420 nan 0.000 0.300 115 P C 0.063 177.355 177.300 -0.013 0.000 1.294 115 P CA -0.090 63.000 63.100 -0.017 0.000 0.757 115 P CB 0.710 32.401 31.700 -0.016 0.000 1.377 116 E N -0.591 119.601 120.200 -0.013 0.000 2.118 116 E HA 0.028 4.378 4.350 0.000 0.000 0.203 116 E C 1.086 177.681 176.600 -0.008 0.000 0.958 116 E CA 0.413 56.806 56.400 -0.010 0.000 0.957 116 E CB 0.052 29.745 29.700 -0.011 0.000 1.205 116 E HN 0.364 nan 8.360 nan 0.000 0.494 117 E N 0.261 120.456 120.200 -0.008 0.000 2.783 117 E HA -0.027 4.324 4.350 0.000 0.000 0.205 117 E C 1.117 177.713 176.600 -0.006 0.000 0.955 117 E CA 0.657 57.053 56.400 -0.006 0.000 1.594 117 E CB -0.105 29.592 29.700 -0.005 0.000 1.686 117 E HN 0.212 nan 8.360 nan 0.000 0.902 118 D N 2.002 122.397 120.400 -0.008 0.000 2.392 118 D HA -0.110 4.530 4.640 0.000 0.000 0.228 118 D C 0.253 176.548 176.300 -0.010 0.000 1.003 118 D CA 0.408 54.403 54.000 -0.008 0.000 0.917 118 D CB -0.099 40.696 40.800 -0.009 0.000 0.890 118 D HN -0.146 nan 8.370 nan 0.000 0.532 119 Q N -0.979 118.815 119.800 -0.010 0.000 2.461 119 Q HA -0.214 4.127 4.340 0.000 0.000 0.264 119 Q C -0.188 175.802 176.000 -0.016 0.000 1.085 119 Q CA 0.773 56.569 55.803 -0.011 0.000 1.006 119 Q CB -2.230 26.503 28.738 -0.007 0.000 1.437 119 Q HN 0.604 nan 8.270 nan 0.000 0.514 120 I N 0.509 121.068 120.570 -0.018 0.000 2.498 120 I HA 0.519 4.689 4.170 0.000 0.000 0.301 120 I C 0.448 176.548 176.117 -0.028 0.000 0.984 120 I CA -0.793 60.493 61.300 -0.024 0.000 1.204 120 I CB 1.237 39.223 38.000 -0.022 0.000 1.362 120 I HN -0.005 nan 8.210 nan 0.000 0.471 121 L N 4.596 125.798 121.223 -0.035 0.000 2.472 121 L HA 0.783 5.123 4.340 0.000 0.000 0.260 121 L C -0.977 175.865 176.870 -0.047 0.000 0.963 121 L CA -0.659 54.157 54.840 -0.040 0.000 0.829 121 L CB 2.174 44.208 42.059 -0.042 0.000 1.348 121 L HN 0.686 nan 8.230 nan 0.000 0.408 122 A N 3.517 126.307 122.820 -0.051 0.000 2.465 122 A HA 0.819 5.139 4.320 0.000 0.000 0.292 122 A C -1.104 176.442 177.584 -0.063 0.000 1.041 122 A CA -0.415 51.588 52.037 -0.056 0.000 0.718 122 A CB 1.399 20.368 19.000 -0.051 0.000 1.266 122 A HN 0.697 nan 8.150 nan 0.000 0.403 123 I N -0.178 120.354 120.570 -0.064 0.000 2.846 123 I HA 0.995 5.165 4.170 0.000 0.000 0.307 123 I C 0.379 176.458 176.117 -0.062 0.000 1.053 123 I CA -0.384 60.877 61.300 -0.064 0.000 1.050 123 I CB 2.234 40.198 38.000 -0.059 0.000 1.239 123 I HN 1.846 nan 8.210 nan 0.000 0.439 124 G N 2.752 111.516 108.800 -0.061 0.000 2.612 124 G HA2 -0.135 3.826 3.960 0.000 0.000 0.686 124 G HA3 -0.135 3.826 3.960 0.000 0.000 0.686 124 G C 0.255 175.122 174.900 -0.056 0.000 1.274 124 G CA -0.160 44.910 45.100 -0.050 0.000 0.849 124 G HN 1.279 nan 8.290 nan 0.000 0.595 125 S N -0.858 114.829 115.700 -0.021 0.000 2.374 125 S HA 0.009 4.479 4.470 0.000 0.000 0.227 125 S C 2.253 176.829 174.600 -0.040 0.000 1.037 125 S CA 2.256 60.461 58.200 0.007 0.000 1.024 125 S CB -0.348 62.933 63.200 0.136 0.000 0.861 125 S HN 2.218 nan 8.310 nan 0.000 0.456 126 G N 0.502 109.326 108.800 0.039 0.000 3.383 126 G HA2 0.485 4.445 3.960 0.000 0.000 0.251 126 G HA3 0.485 4.445 3.960 0.000 0.000 0.251 126 G C 0.895 175.778 174.900 -0.029 0.000 1.203 126 G CA 0.130 45.289 45.100 0.098 0.000 0.852 126 G HN 0.581 nan 8.290 nan 0.000 0.531 127 G N 1.940 110.662 108.800 -0.131 0.000 2.666 127 G HA2 -0.253 3.707 3.960 0.000 0.000 0.215 127 G HA3 -0.253 3.707 3.960 0.000 0.000 0.215 127 G C 1.635 176.455 174.900 -0.133 0.000 1.294 127 G CA 0.836 45.867 45.100 -0.115 0.000 0.811 127 G HN 0.386 nan 8.290 nan 0.000 0.594 128 N N 0.235 118.799 118.700 -0.225 0.000 2.184 128 N HA -0.165 4.575 4.740 0.000 0.000 0.190 128 N C 1.921 177.399 175.510 -0.053 0.000 1.011 128 N CA 1.428 54.376 53.050 -0.170 0.000 0.867 128 N CB -0.519 37.835 38.487 -0.222 0.000 0.993 128 N HN 0.652 nan 8.380 nan 0.000 0.433 129 Y N 1.132 121.434 120.300 0.002 0.000 2.114 129 Y HA -0.160 4.390 4.550 0.000 0.000 0.284 129 Y C 2.686 178.584 175.900 -0.004 0.000 1.143 129 Y CA 0.780 58.882 58.100 0.003 0.000 1.135 129 Y CB -0.248 38.220 38.460 0.013 0.000 0.980 129 Y HN 0.072 nan 8.280 nan 0.000 0.499 130 A N 0.087 122.994 122.820 0.144 0.000 1.933 130 A HA -0.174 4.146 4.320 0.000 0.000 0.218 130 A C 2.060 179.658 177.584 0.024 0.000 1.175 130 A CA 1.335 53.407 52.037 0.058 0.000 0.628 130 A CB -0.993 18.018 19.000 0.018 0.000 0.814 130 A HN 0.434 nan 8.150 nan 0.000 0.444 131 L N 0.346 121.576 121.223 0.012 0.000 1.924 131 L HA -0.200 4.140 4.340 0.000 0.000 0.222 131 L C 2.476 179.352 176.870 0.010 0.000 1.081 131 L CA 2.775 57.612 54.840 -0.005 0.000 0.780 131 L CB -1.167 40.879 42.059 -0.022 0.000 0.891 131 L HN 0.360 nan 8.230 nan 0.000 0.434 132 S N 0.092 115.808 115.700 0.027 0.000 2.427 132 S HA -0.415 4.055 4.470 0.000 0.000 0.261 132 S C 1.956 176.570 174.600 0.023 0.000 1.091 132 S CA 2.256 60.476 58.200 0.032 0.000 1.251 132 S CB -1.453 61.784 63.200 0.062 0.000 1.160 132 S HN 0.800 nan 8.310 nan 0.000 0.436 133 A N 2.118 124.956 122.820 0.031 0.000 1.870 133 A HA -0.181 4.139 4.320 0.000 0.000 0.219 133 A C 2.453 180.038 177.584 0.002 0.000 1.286 133 A CA 3.046 55.092 52.037 0.016 0.000 0.682 133 A CB -1.706 17.303 19.000 0.016 0.000 0.844 133 A HN 0.818 nan 8.150 nan 0.000 0.460 134 A N -1.077 121.739 122.820 -0.007 0.000 1.870 134 A HA -0.294 4.026 4.320 0.000 0.000 0.219 134 A C 2.227 179.806 177.584 -0.010 0.000 1.224 134 A CA 2.239 54.266 52.037 -0.015 0.000 0.650 134 A CB -0.761 18.224 19.000 -0.025 0.000 0.836 134 A HN 0.555 nan 8.150 nan 0.000 0.454 135 R N -0.852 119.644 120.500 -0.007 0.000 2.133 135 R HA -0.232 4.109 4.340 0.000 0.000 0.247 135 R C 2.388 178.686 176.300 -0.003 0.000 1.151 135 R CA 1.593 57.690 56.100 -0.006 0.000 0.971 135 R CB -0.662 29.636 30.300 -0.004 0.000 0.866 135 R HN 0.616 nan 8.270 nan 0.000 0.447 136 A N 0.841 123.661 122.820 0.000 0.000 1.844 136 A HA -0.064 4.256 4.320 0.000 0.000 0.212 136 A C 1.629 179.212 177.584 -0.001 0.000 1.221 136 A CA 0.289 52.327 52.037 0.001 0.000 0.607 136 A CB -0.438 18.565 19.000 0.004 0.000 0.878 136 A HN 0.216 nan 8.150 nan 0.000 0.451 137 L N 0.677 121.898 121.223 -0.002 0.000 3.301 137 L HA 0.115 4.455 4.340 0.000 0.000 0.269 137 L C 0.594 177.461 176.870 -0.005 0.000 1.240 137 L CA 0.719 55.556 54.840 -0.004 0.000 1.038 137 L CB -0.269 41.787 42.059 -0.006 0.000 1.406 137 L HN 0.137 nan 8.230 nan 0.000 0.409 138 V N -1.601 118.310 119.914 -0.004 0.000 3.219 138 V HA 0.058 4.178 4.120 0.000 0.000 0.214 138 V C 1.535 177.627 176.094 -0.003 0.000 1.433 138 V CA 0.207 62.504 62.300 -0.004 0.000 1.301 138 V CB 0.310 32.129 31.823 -0.006 0.000 1.160 138 V HN 0.343 nan 8.190 nan 0.000 0.505 139 E N 1.628 121.827 120.200 -0.003 0.000 2.494 139 E HA 0.097 4.447 4.350 0.000 0.000 0.193 139 E C 0.080 176.679 176.600 -0.001 0.000 1.074 139 E CA 0.285 56.684 56.400 -0.002 0.000 0.867 139 E CB 0.088 29.787 29.700 -0.002 0.000 0.924 139 E HN 0.517 nan 8.360 nan 0.000 0.502 140 N N 0.110 118.809 118.700 -0.001 0.000 2.361 140 N HA 0.079 4.819 4.740 0.000 0.000 0.253 140 N C -0.822 174.687 175.510 -0.001 0.000 1.413 140 N CA 0.138 53.188 53.050 -0.001 0.000 0.821 140 N CB 1.616 40.102 38.487 -0.001 0.000 1.380 140 N HN -0.113 nan 8.380 nan 0.000 0.493 141 T N -0.533 114.020 114.554 -0.001 0.000 2.769 141 T HA 0.289 4.640 4.350 0.000 0.000 0.306 141 T C -0.022 174.677 174.700 -0.001 0.000 1.400 141 T CA -0.336 61.763 62.100 -0.001 0.000 1.007 141 T CB 2.555 71.422 68.868 -0.001 0.000 1.392 141 T HN -0.171 nan 8.240 nan 0.000 0.500 142 E N 0.509 120.708 120.200 -0.001 0.000 2.562 142 E HA 0.258 4.608 4.350 0.000 0.000 0.214 142 E C 0.282 176.882 176.600 0.000 0.000 0.979 142 E CA -0.112 56.288 56.400 -0.000 0.000 1.002 142 E CB 0.343 30.043 29.700 -0.001 0.000 1.048 142 E HN 0.477 nan 8.360 nan 0.000 0.488 143 L N 1.790 123.013 121.223 0.001 0.000 2.559 143 L HA -0.015 4.325 4.340 0.000 0.000 0.282 143 L C 1.108 177.982 176.870 0.007 0.000 1.232 143 L CA 0.222 55.063 54.840 0.003 0.000 0.885 143 L CB 0.207 42.268 42.059 0.003 0.000 1.131 143 L HN -0.025 nan 8.230 nan 0.000 0.498 144 S N 1.980 117.687 115.700 0.012 0.000 2.589 144 S HA 0.216 4.686 4.470 0.000 0.000 0.265 144 S C 1.232 175.853 174.600 0.036 0.000 1.342 144 S CA 0.108 58.321 58.200 0.022 0.000 1.005 144 S CB 1.341 64.555 63.200 0.022 0.000 0.909 144 S HN 0.691 nan 8.310 nan 0.000 0.555 145 A N 2.690 125.531 122.820 0.036 0.000 1.908 145 A HA -0.175 4.145 4.320 0.000 0.000 0.218 145 A C 2.147 179.756 177.584 0.041 0.000 1.181 145 A CA 2.062 54.114 52.037 0.024 0.000 0.627 145 A CB -1.429 17.580 19.000 0.015 0.000 0.818 145 A HN 1.035 nan 8.150 nan 0.000 0.445 146 H N 0.468 119.519 119.070 -0.031 0.000 2.353 146 H HA -0.156 4.400 4.556 0.000 0.000 0.298 146 H C 1.828 177.124 175.328 -0.053 0.000 1.103 146 H CA 2.171 58.197 56.048 -0.038 0.000 1.293 146 H CB -0.116 29.633 29.762 -0.023 0.000 1.372 146 H HN 0.710 nan 8.280 nan 0.000 0.501 147 E N 0.298 120.628 120.200 0.217 0.000 2.008 147 E HA -0.088 4.262 4.350 0.000 0.000 0.191 147 E C 2.706 179.317 176.600 0.018 0.000 0.986 147 E CA 0.932 57.405 56.400 0.122 0.000 0.807 147 E CB -0.020 29.713 29.700 0.056 0.000 0.766 147 E HN 0.373 nan 8.360 nan 0.000 0.450 148 I N 1.342 121.913 120.570 0.002 0.000 2.103 148 I HA -0.369 3.801 4.170 0.000 0.000 0.241 148 I C 2.536 178.611 176.117 -0.071 0.000 1.036 148 I CA 1.278 62.561 61.300 -0.028 0.000 1.300 148 I CB -0.551 37.436 38.000 -0.021 0.000 1.010 148 I HN 0.018 nan 8.210 nan 0.000 0.406 149 V N 0.507 120.366 119.914 -0.091 0.000 2.219 149 V HA -0.332 3.788 4.120 0.000 0.000 0.248 149 V C 2.623 178.567 176.094 -0.250 0.000 1.053 149 V CA 2.256 64.462 62.300 -0.157 0.000 1.009 149 V CB -0.700 31.019 31.823 -0.174 0.000 0.636 149 V HN 0.482 nan 8.190 nan 0.000 0.445 150 E N 0.216 120.259 120.200 -0.262 0.000 2.108 150 E HA -0.288 4.062 4.350 0.000 0.000 0.203 150 E C 2.290 178.690 176.600 -0.332 0.000 1.022 150 E CA 1.978 58.165 56.400 -0.355 0.000 0.823 150 E CB -0.179 29.444 29.700 -0.129 0.000 0.744 150 E HN 0.580 nan 8.360 nan 0.000 0.456 151 K N -0.318 119.987 120.400 -0.159 0.000 2.062 151 K HA -0.021 4.300 4.320 0.000 0.000 0.205 151 K C 2.467 179.012 176.600 -0.092 0.000 1.051 151 K CA 1.217 57.449 56.287 -0.092 0.000 0.941 151 K CB -0.059 32.417 32.500 -0.039 0.000 0.719 151 K HN -0.026 nan 8.250 nan 0.000 0.440 152 S N 1.674 117.313 115.700 -0.102 0.000 2.345 152 S HA -0.092 4.378 4.470 0.000 0.000 0.220 152 S C 1.937 176.492 174.600 -0.074 0.000 1.031 152 S CA 0.847 59.010 58.200 -0.062 0.000 0.996 152 S CB -0.269 62.900 63.200 -0.052 0.000 0.882 152 S HN 0.191 nan 8.310 nan 0.000 0.445 153 L N 1.196 122.302 121.223 -0.196 0.000 2.064 153 L HA -0.258 4.082 4.340 0.000 0.000 0.216 153 L C 2.727 179.579 176.870 -0.030 0.000 1.077 153 L CA 1.605 56.299 54.840 -0.244 0.000 0.766 153 L CB -0.255 41.380 42.059 -0.707 0.000 0.890 153 L HN 0.283 nan 8.230 nan 0.000 0.435 154 R N 0.194 120.662 120.500 -0.052 0.000 2.056 154 R HA -0.144 4.196 4.340 0.000 0.000 0.227 154 R C 2.350 178.756 176.300 0.175 0.000 1.149 154 R CA 1.639 57.952 56.100 0.356 0.000 0.937 154 R CB -0.344 30.114 30.300 0.264 0.000 0.835 154 R HN 0.249 nan 8.270 nan 0.000 0.430 155 I N 1.324 121.940 120.570 0.077 0.000 2.227 155 I HA -0.384 3.786 4.170 0.000 0.000 0.250 155 I C 2.519 178.666 176.117 0.049 0.000 1.087 155 I CA 1.554 62.880 61.300 0.043 0.000 1.352 155 I CB -0.461 37.552 38.000 0.021 0.000 1.043 155 I HN 0.419 nan 8.210 nan 0.000 0.425 156 A N 0.867 123.743 122.820 0.094 0.000 1.845 156 A HA -0.123 4.198 4.320 0.000 0.000 0.215 156 A C 2.485 180.144 177.584 0.124 0.000 1.195 156 A CA 1.826 53.949 52.037 0.143 0.000 0.616 156 A CB -1.542 17.559 19.000 0.169 0.000 0.832 156 A HN 0.443 nan 8.150 nan 0.000 0.443 157 G N -0.063 108.830 108.800 0.156 0.000 2.485 157 G HA2 -0.285 3.675 3.960 0.000 0.000 0.221 157 G HA3 -0.285 3.675 3.960 0.000 0.000 0.221 157 G C 0.962 175.887 174.900 0.043 0.000 1.115 157 G CA 1.424 46.592 45.100 0.112 0.000 0.751 157 G HN 0.511 nan 8.290 nan 0.000 0.567 158 D N 0.489 120.908 120.400 0.032 0.000 2.144 158 D HA -0.058 4.583 4.640 0.000 0.000 0.200 158 D C 2.471 178.727 176.300 -0.073 0.000 0.978 158 D CA 0.636 54.626 54.000 -0.017 0.000 0.833 158 D CB -0.100 40.691 40.800 -0.014 0.000 0.961 158 D HN 0.449 nan 8.370 nan 0.000 0.470 159 I N -0.245 120.253 120.570 -0.121 0.000 2.494 159 I HA -0.032 4.138 4.170 0.000 0.000 0.250 159 I C 1.048 177.051 176.117 -0.190 0.000 1.112 159 I CA 0.079 61.216 61.300 -0.270 0.000 1.438 159 I CB 0.267 37.884 38.000 -0.639 0.000 1.111 159 I HN -0.028 nan 8.210 nan 0.000 0.431 160 C N 2.739 122.025 119.300 -0.024 0.000 2.373 160 C HA 0.199 4.659 4.460 0.000 0.000 0.354 160 C C 2.186 177.183 174.990 0.012 0.000 1.249 160 C CA -0.728 58.355 59.018 0.108 0.000 1.784 160 C CB -0.003 27.909 27.740 0.287 0.000 2.408 160 C HN 0.395 nan 8.230 nan 0.000 0.542 161 V N 4.099 123.948 119.914 -0.109 0.000 2.594 161 V HA -0.058 4.063 4.120 0.000 0.000 0.253 161 V C 1.424 177.387 176.094 -0.218 0.000 1.069 161 V CA 1.693 63.854 62.300 -0.232 0.000 1.082 161 V CB -1.000 30.570 31.823 -0.422 0.000 0.680 161 V HN 0.800 nan 8.190 nan 0.000 0.469 162 F N 1.249 121.223 119.950 0.039 0.000 2.797 162 F HA 0.322 4.849 4.527 0.000 0.000 0.302 162 F C 1.019 176.836 175.800 0.028 0.000 1.130 162 F CA 0.185 58.204 58.000 0.031 0.000 1.387 162 F CB -0.451 38.570 39.000 0.035 0.000 1.107 162 F HN 0.110 nan 8.300 nan 0.000 0.577 163 T N 1.217 115.872 114.554 0.168 0.000 2.809 163 T HA 0.275 4.625 4.350 0.000 0.000 0.284 163 T C -0.026 174.705 174.700 0.052 0.000 0.992 163 T CA -0.902 61.269 62.100 0.118 0.000 0.957 163 T CB 1.212 70.166 68.868 0.144 0.000 0.942 163 T HN 0.223 nan 8.240 nan 0.000 0.439 164 N N 0.505 119.207 118.700 0.003 0.000 2.566 164 N HA 0.340 5.081 4.740 0.000 0.000 0.299 164 N C 0.994 176.379 175.510 -0.209 0.000 1.277 164 N CA -0.756 52.247 53.050 -0.078 0.000 0.965 164 N CB 0.754 39.189 38.487 -0.086 0.000 1.142 164 N HN 0.475 nan 8.380 nan 0.000 0.596 165 T N -3.967 110.377 114.554 -0.349 0.000 3.086 165 T HA 0.116 4.466 4.350 0.000 0.000 0.250 165 T C 0.168 174.173 174.700 -1.158 0.000 1.074 165 T CA -0.344 61.290 62.100 -0.777 0.000 0.988 165 T CB -0.504 68.118 68.868 -0.410 0.000 0.988 165 T HN 0.355 nan 8.240 nan 0.000 0.530 166 N N 2.500 120.836 118.700 -0.606 0.000 2.434 166 N HA 0.227 4.967 4.740 0.000 0.000 0.273 166 N C -0.865 174.436 175.510 -0.348 0.000 1.210 166 N CA 0.075 52.885 53.050 -0.400 0.000 0.992 166 N CB -0.168 38.207 38.487 -0.186 0.000 1.355 166 N HN 0.459 nan 8.380 nan 0.000 0.495 167 F N 0.164 120.103 119.950 -0.018 0.000 2.380 167 F HA 0.278 4.805 4.527 0.000 0.000 0.325 167 F C 1.281 177.058 175.800 -0.037 0.000 1.136 167 F CA -0.358 57.622 58.000 -0.034 0.000 1.171 167 F CB 1.034 40.012 39.000 -0.037 0.000 1.230 167 F HN -0.013 nan 8.300 nan 0.000 0.554 168 T N 3.055 117.714 114.554 0.176 0.000 3.050 168 T HA 0.502 4.852 4.350 0.000 0.000 0.310 168 T C -0.728 173.979 174.700 0.012 0.000 0.978 168 T CA -0.430 61.708 62.100 0.063 0.000 1.013 168 T CB 0.523 69.402 68.868 0.018 0.000 1.000 168 T HN 0.300 nan 8.240 nan 0.000 0.447 169 I N 2.536 123.093 120.570 -0.022 0.000 2.509 169 I HA 0.547 4.718 4.170 0.000 0.000 0.293 169 I C -0.397 175.679 176.117 -0.069 0.000 1.020 169 I CA -0.966 60.274 61.300 -0.100 0.000 1.088 169 I CB 2.085 39.939 38.000 -0.244 0.000 1.267 169 I HN 0.314 nan 8.210 nan 0.000 0.430 170 E N 5.411 125.576 120.200 -0.058 0.000 2.234 170 E HA 0.350 4.700 4.350 0.000 0.000 0.266 170 E C -1.205 175.386 176.600 -0.014 0.000 0.877 170 E CA -0.572 55.820 56.400 -0.012 0.000 0.758 170 E CB 2.609 32.317 29.700 0.014 0.000 1.170 170 E HN 0.675 nan 8.360 nan 0.000 0.415 171 E N 2.310 122.520 120.200 0.016 0.000 2.212 171 E HA 0.448 4.798 4.350 0.000 0.000 0.268 171 E C -0.536 176.089 176.600 0.041 0.000 0.902 171 E CA -0.885 55.532 56.400 0.028 0.000 0.779 171 E CB 1.912 31.651 29.700 0.064 0.000 1.172 171 E HN 0.266 nan 8.360 nan 0.000 0.409 172 L N 4.873 126.119 121.223 0.038 0.000 2.363 172 L HA 0.180 4.520 4.340 0.000 0.000 0.286 172 L C -1.333 175.562 176.870 0.042 0.000 1.106 172 L CA -1.596 53.270 54.840 0.044 0.000 0.859 172 L CB 0.611 42.695 42.059 0.042 0.000 1.223 172 L HN 0.631 nan 8.230 nan 0.000 0.446 173 P HA -0.202 nan 4.420 nan 0.000 0.220 173 P C 0.197 177.518 177.300 0.035 0.000 1.155 173 P CA 1.961 65.085 63.100 0.040 0.000 0.880 173 P CB -0.143 31.580 31.700 0.039 0.000 0.790 174 N N 0.000 118.721 118.700 0.036 0.000 1.763 174 N HA 0.000 4.740 4.740 0.000 0.000 0.220 174 N CA 0.000 nan 53.050 nan 0.000 0.885 174 N CB 0.000 nan 38.487 nan 0.000 1.341 174 N HN 0.000 nan 8.380 nan 0.000 0.667