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 2uun_1_P DATA FIRST_RESID 1 DATA SEQUENCE MFDAFTKVAA QADTRGEMVS VAQIDALSQM VAEANKRLDA VNRITANAST DATA SEQUENCE VVSNAARALF AEQPQLIAPG GNAYASDRMA ACLRDMEIIL RYVTYAVFAG DATA SEQUENCE DASALEDRCL NGLRETYSAL GTPGSSVAVG VGKMKEAALA IVNDPAGITP DATA SEQUENCE GDCSALASEI AGYFDRAAAA VS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.015 176.300 -0.474 0.000 1.140 1 M CA 0.000 55.050 55.300 -0.417 0.000 0.988 1 M CB 0.000 32.505 32.600 -0.158 0.000 1.302 2 F N 1.014 120.980 119.950 0.028 0.000 2.492 2 F HA 0.726 5.253 4.527 -0.000 0.000 0.327 2 F C 0.022 175.847 175.800 0.041 0.000 1.079 2 F CA -0.258 57.764 58.000 0.037 0.000 0.967 2 F CB 1.333 40.352 39.000 0.032 0.000 1.169 2 F HN 0.779 nan 8.300 nan 0.000 0.472 3 D N 0.308 120.864 120.400 0.261 0.000 2.442 3 D HA 0.552 5.192 4.640 -0.000 0.000 0.254 3 D C 0.914 177.279 176.300 0.109 0.000 1.069 3 D CA -0.564 53.534 54.000 0.164 0.000 1.017 3 D CB 0.800 41.698 40.800 0.164 0.000 1.172 3 D HN 0.543 nan 8.370 nan 0.000 0.561 4 A N -0.211 122.587 122.820 -0.037 0.000 1.915 4 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 4 A C 1.890 179.387 177.584 -0.145 0.000 1.198 4 A CA 1.567 53.508 52.037 -0.160 0.000 0.647 4 A CB -1.212 17.576 19.000 -0.354 0.000 0.825 4 A HN 0.557 nan 8.150 nan 0.000 0.456 5 F N -0.343 119.619 119.950 0.020 0.000 2.031 5 F HA -0.112 4.415 4.527 -0.000 0.000 0.295 5 F C 2.876 178.682 175.800 0.010 0.000 1.133 5 F CA 1.840 59.845 58.000 0.009 0.000 1.188 5 F CB -1.302 37.704 39.000 0.011 0.000 0.974 5 F HN 0.106 nan 8.300 nan 0.000 0.473 6 T N -0.343 114.377 114.554 0.277 0.000 2.778 6 T HA -0.250 4.100 4.350 -0.000 0.000 0.269 6 T C 1.986 176.724 174.700 0.063 0.000 1.050 6 T CA 1.697 63.922 62.100 0.208 0.000 1.137 6 T CB -0.256 68.783 68.868 0.284 0.000 0.860 6 T HN -0.006 nan 8.240 nan 0.000 0.468 7 K N 1.136 121.522 120.400 -0.022 0.000 2.026 7 K HA -0.030 4.290 4.320 -0.000 0.000 0.208 7 K C 1.973 178.409 176.600 -0.274 0.000 1.048 7 K CA 1.388 57.465 56.287 -0.350 0.000 0.929 7 K CB -0.858 31.540 32.500 -0.169 0.000 0.713 7 K HN 0.225 nan 8.250 nan 0.000 0.439 8 V N 1.214 121.060 119.914 -0.112 0.000 2.237 8 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 8 V C 2.425 178.481 176.094 -0.063 0.000 1.046 8 V CA 2.041 64.296 62.300 -0.076 0.000 1.007 8 V CB -1.244 30.564 31.823 -0.025 0.000 0.638 8 V HN 0.494 nan 8.190 nan 0.000 0.445 9 A N 0.308 123.121 122.820 -0.012 0.000 1.927 9 A HA -0.288 4.032 4.320 -0.000 0.000 0.220 9 A C 2.440 180.000 177.584 -0.039 0.000 1.185 9 A CA 2.779 54.816 52.037 -0.001 0.000 0.639 9 A CB -1.038 17.987 19.000 0.040 0.000 0.820 9 A HN 0.672 nan 8.150 nan 0.000 0.451 10 A N -1.103 121.652 122.820 -0.108 0.000 1.917 10 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 10 A C 2.124 179.635 177.584 -0.123 0.000 1.182 10 A CA 1.917 53.869 52.037 -0.142 0.000 0.633 10 A CB -0.556 18.218 19.000 -0.378 0.000 0.819 10 A HN 0.701 nan 8.150 nan 0.000 0.448 11 Q N -1.011 118.701 119.800 -0.147 0.000 2.123 11 Q HA 0.063 4.403 4.340 -0.000 0.000 0.199 11 Q C 2.411 178.378 176.000 -0.055 0.000 0.966 11 Q CA 1.073 56.816 55.803 -0.100 0.000 0.845 11 Q CB -0.320 28.354 28.738 -0.107 0.000 0.907 11 Q HN 0.678 nan 8.270 nan 0.000 0.439 12 A N 1.124 123.917 122.820 -0.046 0.000 1.933 12 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 12 A C 1.678 179.253 177.584 -0.015 0.000 1.175 12 A CA 1.861 53.884 52.037 -0.024 0.000 0.628 12 A CB -0.534 18.457 19.000 -0.015 0.000 0.814 12 A HN 0.373 nan 8.150 nan 0.000 0.444 13 D N -0.550 119.842 120.400 -0.014 0.000 2.117 13 D HA -0.152 4.488 4.640 -0.000 0.000 0.198 13 D C 2.161 178.460 176.300 -0.002 0.000 0.982 13 D CA 2.247 56.245 54.000 -0.002 0.000 0.828 13 D CB -0.204 40.601 40.800 0.008 0.000 0.967 13 D HN 0.462 nan 8.370 nan 0.000 0.464 14 T N -2.054 112.496 114.554 -0.007 0.000 2.929 14 T HA -0.114 4.236 4.350 -0.000 0.000 0.271 14 T C 1.746 176.443 174.700 -0.004 0.000 1.085 14 T CA 0.695 62.794 62.100 -0.003 0.000 1.125 14 T CB -0.307 68.558 68.868 -0.004 0.000 0.874 14 T HN 0.134 nan 8.240 nan 0.000 0.494 15 R N 0.606 121.101 120.500 -0.008 0.000 2.317 15 R HA 0.314 4.654 4.340 -0.000 0.000 0.208 15 R C 1.746 178.044 176.300 -0.004 0.000 0.914 15 R CA 0.293 56.389 56.100 -0.006 0.000 1.060 15 R CB -0.124 30.170 30.300 -0.009 0.000 1.015 15 R HN 0.529 nan 8.270 nan 0.000 0.498 16 G N 2.199 110.998 108.800 -0.002 0.000 2.321 16 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.287 16 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.287 16 G C -0.307 174.592 174.900 -0.001 0.000 1.018 16 G CA 0.588 45.688 45.100 -0.000 0.000 0.855 16 G HN 0.411 nan 8.290 nan 0.000 0.507 17 E N -0.683 119.515 120.200 -0.003 0.000 2.244 17 E HA 0.621 4.971 4.350 -0.000 0.000 0.266 17 E C 0.931 177.531 176.600 -0.002 0.000 0.914 17 E CA -1.018 55.381 56.400 -0.003 0.000 0.794 17 E CB 0.869 30.567 29.700 -0.004 0.000 1.210 17 E HN 0.322 nan 8.360 nan 0.000 0.414 18 M N 1.275 120.875 119.600 -0.000 0.000 2.255 18 M HA 0.226 4.706 4.480 -0.000 0.000 0.336 18 M C -0.063 176.238 176.300 0.002 0.000 1.135 18 M CA -0.703 54.598 55.300 0.001 0.000 1.145 18 M CB 0.551 33.153 32.600 0.002 0.000 1.473 18 M HN 0.202 nan 8.290 nan 0.000 0.462 19 V N 2.285 122.202 119.914 0.005 0.000 2.673 19 V HA -0.008 4.112 4.120 -0.000 0.000 0.303 19 V C 0.850 176.947 176.094 0.006 0.000 1.046 19 V CA -0.083 62.221 62.300 0.007 0.000 1.126 19 V CB 0.863 32.696 31.823 0.017 0.000 0.934 19 V HN 1.055 nan 8.190 nan 0.000 0.487 20 S N 4.143 119.845 115.700 0.003 0.000 2.580 20 S HA 0.182 4.652 4.470 -0.000 0.000 0.274 20 S C 1.277 175.880 174.600 0.005 0.000 1.329 20 S CA -0.270 57.931 58.200 0.002 0.000 1.036 20 S CB 1.462 64.662 63.200 -0.001 0.000 0.919 20 S HN 0.882 nan 8.310 nan 0.000 0.515 21 V N 1.180 121.097 119.914 0.004 0.000 2.363 21 V HA -0.248 3.872 4.120 -0.000 0.000 0.254 21 V C 2.760 178.857 176.094 0.006 0.000 1.074 21 V CA 2.176 64.479 62.300 0.006 0.000 1.069 21 V CB -2.381 29.444 31.823 0.004 0.000 0.659 21 V HN 1.035 nan 8.190 nan 0.000 0.455 22 A N 1.075 123.897 122.820 0.003 0.000 1.851 22 A HA -0.286 4.034 4.320 -0.000 0.000 0.216 22 A C 2.287 179.872 177.584 0.002 0.000 1.195 22 A CA 2.288 54.326 52.037 0.001 0.000 0.622 22 A CB -0.684 18.314 19.000 -0.002 0.000 0.831 22 A HN 0.730 nan 8.150 nan 0.000 0.444 23 Q N -0.426 119.375 119.800 0.002 0.000 2.119 23 Q HA -0.032 4.308 4.340 -0.000 0.000 0.201 23 Q C 2.024 178.033 176.000 0.015 0.000 0.972 23 Q CA 1.350 57.154 55.803 0.003 0.000 0.847 23 Q CB -0.416 28.321 28.738 -0.000 0.000 0.903 23 Q HN 0.707 nan 8.270 nan 0.000 0.433 24 I N 1.604 122.187 120.570 0.022 0.000 2.163 24 I HA -0.281 3.889 4.170 -0.000 0.000 0.243 24 I C 1.545 177.682 176.117 0.033 0.000 1.085 24 I CA 1.219 62.541 61.300 0.037 0.000 1.347 24 I CB -0.323 37.695 38.000 0.031 0.000 1.044 24 I HN 0.171 nan 8.210 nan 0.000 0.408 25 D N 1.060 121.472 120.400 0.019 0.000 2.117 25 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 25 D C 2.256 178.562 176.300 0.009 0.000 0.987 25 D CA 1.519 55.528 54.000 0.014 0.000 0.829 25 D CB -0.227 40.578 40.800 0.008 0.000 0.961 25 D HN 0.345 nan 8.370 nan 0.000 0.460 26 A N 0.614 123.435 122.820 0.002 0.000 1.883 26 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 26 A C 2.386 179.959 177.584 -0.018 0.000 1.186 26 A CA 1.145 53.175 52.037 -0.011 0.000 0.624 26 A CB -0.836 18.152 19.000 -0.019 0.000 0.822 26 A HN 0.228 nan 8.150 nan 0.000 0.444 27 L N -1.205 120.015 121.223 -0.005 0.000 2.056 27 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 27 L C 2.841 179.730 176.870 0.031 0.000 1.078 27 L CA 1.325 56.157 54.840 -0.014 0.000 0.749 27 L CB -0.520 41.582 42.059 0.072 0.000 0.901 27 L HN 0.386 nan 8.230 nan 0.000 0.433 28 S N -0.835 114.899 115.700 0.057 0.000 2.407 28 S HA -0.290 4.180 4.470 -0.000 0.000 0.235 28 S C 1.968 176.587 174.600 0.031 0.000 1.036 28 S CA 1.591 59.825 58.200 0.057 0.000 1.013 28 S CB -0.139 63.086 63.200 0.041 0.000 0.820 28 S HN 0.417 nan 8.310 nan 0.000 0.476 29 Q N -0.313 119.493 119.800 0.010 0.000 2.123 29 Q HA 0.013 4.353 4.340 -0.000 0.000 0.196 29 Q C 2.232 178.225 176.000 -0.013 0.000 0.958 29 Q CA 0.789 56.591 55.803 -0.001 0.000 0.841 29 Q CB -0.254 28.480 28.738 -0.007 0.000 0.915 29 Q HN 0.525 nan 8.270 nan 0.000 0.455 30 M N 0.458 120.037 119.600 -0.035 0.000 2.149 30 M HA -0.160 4.320 4.480 -0.000 0.000 0.261 30 M C 1.855 178.128 176.300 -0.046 0.000 1.064 30 M CA 1.129 56.390 55.300 -0.065 0.000 1.102 30 M CB -0.201 32.318 32.600 -0.134 0.000 1.369 30 M HN 0.119 nan 8.290 nan 0.000 0.408 31 V N 1.032 120.945 119.914 -0.001 0.000 2.295 31 V HA -0.250 3.869 4.120 -0.000 0.000 0.246 31 V C 2.630 178.739 176.094 0.025 0.000 1.049 31 V CA 1.951 64.279 62.300 0.048 0.000 1.024 31 V CB -1.348 30.540 31.823 0.108 0.000 0.648 31 V HN 0.654 nan 8.190 nan 0.000 0.447 32 A N -0.844 121.987 122.820 0.018 0.000 2.172 32 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 32 A C 1.875 179.463 177.584 0.006 0.000 1.154 32 A CA 1.299 53.343 52.037 0.013 0.000 0.701 32 A CB -0.317 18.690 19.000 0.011 0.000 0.789 32 A HN 0.683 nan 8.150 nan 0.000 0.465 33 E N -0.747 119.453 120.200 -0.001 0.000 2.498 33 E HA 0.287 4.637 4.350 -0.000 0.000 0.203 33 E C 1.815 178.412 176.600 -0.005 0.000 1.013 33 E CA 0.348 56.746 56.400 -0.002 0.000 0.927 33 E CB 0.086 29.782 29.700 -0.007 0.000 1.012 33 E HN 0.534 nan 8.360 nan 0.000 0.482 34 A N 2.508 125.324 122.820 -0.007 0.000 1.923 34 A HA -0.371 3.949 4.320 -0.000 0.000 0.222 34 A C 1.879 179.461 177.584 -0.004 0.000 1.258 34 A CA 2.373 54.402 52.037 -0.014 0.000 0.670 34 A CB -0.995 18.004 19.000 -0.002 0.000 0.834 34 A HN 0.327 nan 8.150 nan 0.000 0.470 35 N N -0.839 117.866 118.700 0.008 0.000 2.149 35 N HA -0.169 4.571 4.740 -0.000 0.000 0.188 35 N C 1.783 177.307 175.510 0.023 0.000 1.019 35 N CA 1.500 54.560 53.050 0.017 0.000 0.857 35 N CB -0.165 38.333 38.487 0.018 0.000 0.997 35 N HN 0.571 nan 8.380 nan 0.000 0.426 36 K N 0.812 121.223 120.400 0.019 0.000 2.103 36 K HA -0.087 4.233 4.320 -0.000 0.000 0.204 36 K C 2.108 178.729 176.600 0.034 0.000 1.052 36 K CA 0.525 56.827 56.287 0.026 0.000 0.945 36 K CB -0.080 32.432 32.500 0.020 0.000 0.722 36 K HN 0.156 nan 8.250 nan 0.000 0.443 37 R N 1.554 122.069 120.500 0.025 0.000 2.080 37 R HA -0.138 4.202 4.340 -0.000 0.000 0.236 37 R C 2.257 178.591 176.300 0.056 0.000 1.137 37 R CA 1.325 57.445 56.100 0.034 0.000 0.943 37 R CB -0.348 29.950 30.300 -0.004 0.000 0.846 37 R HN 0.095 nan 8.270 nan 0.000 0.431 38 L N 0.686 121.935 121.223 0.044 0.000 2.012 38 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 38 L C 2.247 179.172 176.870 0.091 0.000 1.073 38 L CA 1.400 56.290 54.840 0.083 0.000 0.748 38 L CB -0.628 41.474 42.059 0.071 0.000 0.891 38 L HN 0.265 nan 8.230 nan 0.000 0.431 39 D N 0.251 120.690 120.400 0.066 0.000 2.123 39 D HA -0.205 4.435 4.640 -0.000 0.000 0.196 39 D C 2.229 178.571 176.300 0.071 0.000 0.992 39 D CA 1.596 55.633 54.000 0.061 0.000 0.833 39 D CB -0.042 40.785 40.800 0.046 0.000 0.954 39 D HN 0.341 nan 8.370 nan 0.000 0.455 40 A N 0.723 123.589 122.820 0.077 0.000 1.884 40 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 40 A C 2.613 180.264 177.584 0.111 0.000 1.197 40 A CA 1.888 53.981 52.037 0.094 0.000 0.637 40 A CB -0.941 18.120 19.000 0.102 0.000 0.827 40 A HN 0.184 nan 8.150 nan 0.000 0.450 41 V N 0.558 120.550 119.914 0.130 0.000 2.358 41 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 41 V C 2.454 178.611 176.094 0.105 0.000 1.047 41 V CA 2.328 64.715 62.300 0.145 0.000 1.035 41 V CB -1.037 30.928 31.823 0.237 0.000 0.658 41 V HN 0.797 nan 8.190 nan 0.000 0.452 42 N N 0.391 119.149 118.700 0.097 0.000 2.120 42 N HA -0.174 4.566 4.740 -0.000 0.000 0.188 42 N C 1.967 177.510 175.510 0.056 0.000 1.024 42 N CA 1.662 54.754 53.050 0.070 0.000 0.852 42 N CB -0.178 38.348 38.487 0.066 0.000 1.003 42 N HN 0.361 nan 8.380 nan 0.000 0.424 43 R N -0.129 120.406 120.500 0.059 0.000 2.073 43 R HA 0.018 4.358 4.340 -0.000 0.000 0.234 43 R C 2.288 178.621 176.300 0.054 0.000 1.134 43 R CA 1.492 57.623 56.100 0.051 0.000 0.952 43 R CB -0.400 29.930 30.300 0.050 0.000 0.850 43 R HN 0.330 nan 8.270 nan 0.000 0.433 44 I N 0.175 120.788 120.570 0.072 0.000 2.179 44 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 44 I C 2.143 178.292 176.117 0.054 0.000 1.088 44 I CA 1.493 62.842 61.300 0.081 0.000 1.357 44 I CB -0.515 37.559 38.000 0.124 0.000 1.051 44 I HN 0.213 nan 8.210 nan 0.000 0.409 45 T N 0.918 115.497 114.554 0.041 0.000 2.708 45 T HA -0.164 4.186 4.350 -0.000 0.000 0.266 45 T C 1.923 176.633 174.700 0.016 0.000 1.037 45 T CA 1.500 63.610 62.100 0.016 0.000 1.146 45 T CB -0.401 68.473 68.868 0.011 0.000 0.865 45 T HN 0.480 nan 8.240 nan 0.000 0.435 46 A N 1.112 123.946 122.820 0.023 0.000 2.259 46 A HA -0.003 4.317 4.320 -0.000 0.000 0.212 46 A C 1.568 179.162 177.584 0.018 0.000 1.178 46 A CA 1.066 53.115 52.037 0.019 0.000 0.734 46 A CB -0.534 18.480 19.000 0.023 0.000 0.774 46 A HN 0.602 nan 8.150 nan 0.000 0.481 47 N N -1.744 116.969 118.700 0.022 0.000 2.241 47 N HA 0.353 5.093 4.740 -0.000 0.000 0.238 47 N C 1.246 176.769 175.510 0.021 0.000 1.244 47 N CA 0.437 53.499 53.050 0.020 0.000 0.880 47 N CB 0.531 39.032 38.487 0.023 0.000 1.179 47 N HN 0.294 nan 8.380 nan 0.000 0.513 48 A N 0.572 123.403 122.820 0.018 0.000 1.917 48 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 48 A C 2.199 179.792 177.584 0.015 0.000 1.182 48 A CA 2.256 54.302 52.037 0.016 0.000 0.633 48 A CB -0.607 18.391 19.000 -0.003 0.000 0.819 48 A HN 0.391 nan 8.150 nan 0.000 0.448 49 S N -1.626 114.081 115.700 0.011 0.000 2.425 49 S HA -0.074 4.396 4.470 -0.000 0.000 0.225 49 S C 1.819 176.427 174.600 0.014 0.000 1.024 49 S CA 1.365 59.572 58.200 0.012 0.000 0.951 49 S CB -0.849 62.356 63.200 0.010 0.000 0.796 49 S HN 0.481 nan 8.310 nan 0.000 0.498 50 T N 2.927 117.488 114.554 0.012 0.000 2.674 50 T HA -0.061 4.289 4.350 -0.000 0.000 0.265 50 T C 1.934 176.638 174.700 0.008 0.000 1.039 50 T CA 1.538 63.644 62.100 0.010 0.000 1.150 50 T CB -0.676 68.197 68.868 0.009 0.000 0.864 50 T HN 0.248 nan 8.240 nan 0.000 0.427 51 V N 1.307 121.228 119.914 0.012 0.000 2.252 51 V HA -0.207 3.913 4.120 -0.000 0.000 0.249 51 V C 2.646 178.746 176.094 0.009 0.000 1.056 51 V CA 1.728 64.035 62.300 0.013 0.000 1.022 51 V CB -0.866 30.980 31.823 0.038 0.000 0.641 51 V HN 0.318 nan 8.190 nan 0.000 0.445 52 V N 0.771 120.696 119.914 0.019 0.000 2.220 52 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 52 V C 2.760 178.855 176.094 0.002 0.000 1.049 52 V CA 2.532 64.841 62.300 0.015 0.000 1.003 52 V CB -1.123 30.714 31.823 0.023 0.000 0.634 52 V HN 0.769 nan 8.190 nan 0.000 0.444 53 S N 1.042 116.751 115.700 0.014 0.000 2.353 53 S HA -0.295 4.175 4.470 -0.000 0.000 0.222 53 S C 1.851 176.454 174.600 0.005 0.000 1.035 53 S CA 1.995 60.209 58.200 0.023 0.000 1.025 53 S CB -0.857 62.361 63.200 0.031 0.000 0.902 53 S HN 0.606 nan 8.310 nan 0.000 0.440 54 N N 2.891 121.588 118.700 -0.004 0.000 2.069 54 N HA -0.018 4.722 4.740 -0.000 0.000 0.191 54 N C 2.068 177.548 175.510 -0.050 0.000 1.031 54 N CA 1.671 54.710 53.050 -0.017 0.000 0.852 54 N CB -1.176 37.301 38.487 -0.017 0.000 1.018 54 N HN 0.662 nan 8.380 nan 0.000 0.423 55 A N 0.987 123.769 122.820 -0.062 0.000 1.902 55 A HA 0.020 4.340 4.320 -0.000 0.000 0.217 55 A C 2.398 179.872 177.584 -0.182 0.000 1.181 55 A CA 2.017 53.995 52.037 -0.099 0.000 0.623 55 A CB -0.878 18.076 19.000 -0.075 0.000 0.818 55 A HN 0.334 nan 8.150 nan 0.000 0.443 56 A N -0.244 122.464 122.820 -0.186 0.000 1.877 56 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 56 A C 2.251 179.525 177.584 -0.516 0.000 1.186 56 A CA 1.896 53.692 52.037 -0.401 0.000 0.620 56 A CB -0.531 18.398 19.000 -0.120 0.000 0.822 56 A HN 0.577 nan 8.150 nan 0.000 0.443 57 R N -0.400 120.037 120.500 -0.104 0.000 2.082 57 R HA -0.119 4.221 4.340 -0.000 0.000 0.234 57 R C 2.356 178.633 176.300 -0.039 0.000 1.136 57 R CA 1.702 57.825 56.100 0.037 0.000 0.935 57 R CB -0.542 29.796 30.300 0.063 0.000 0.842 57 R HN 0.412 nan 8.270 nan 0.000 0.430 58 A N 1.231 124.005 122.820 -0.077 0.000 1.917 58 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 58 A C 2.088 179.614 177.584 -0.097 0.000 1.182 58 A CA 1.717 53.715 52.037 -0.065 0.000 0.633 58 A CB -0.806 18.156 19.000 -0.064 0.000 0.819 58 A HN 0.451 nan 8.150 nan 0.000 0.448 59 L N -1.348 119.741 121.223 -0.224 0.000 2.012 59 L HA -0.114 4.226 4.340 -0.000 0.000 0.210 59 L C 2.181 178.974 176.870 -0.129 0.000 1.073 59 L CA 2.138 56.824 54.840 -0.255 0.000 0.748 59 L CB -0.817 40.981 42.059 -0.435 0.000 0.891 59 L HN 0.329 nan 8.230 nan 0.000 0.431 60 F N 0.183 120.133 119.950 -0.000 0.000 2.186 60 F HA -0.030 4.497 4.527 -0.000 0.000 0.299 60 F C 2.580 178.381 175.800 0.001 0.000 1.090 60 F CA 0.856 58.858 58.000 0.002 0.000 1.307 60 F CB -1.704 37.301 39.000 0.008 0.000 1.019 60 F HN 0.211 nan 8.300 nan 0.000 0.489 61 A N -0.289 122.629 122.820 0.163 0.000 1.902 61 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 61 A C 2.175 179.794 177.584 0.058 0.000 1.181 61 A CA 1.776 53.867 52.037 0.091 0.000 0.623 61 A CB -0.870 18.165 19.000 0.059 0.000 0.818 61 A HN 0.395 nan 8.150 nan 0.000 0.443 62 E N -0.883 119.339 120.200 0.038 0.000 2.204 62 E HA -0.098 4.252 4.350 -0.000 0.000 0.194 62 E C 0.612 177.231 176.600 0.031 0.000 0.989 62 E CA 0.831 57.242 56.400 0.018 0.000 0.824 62 E CB 0.049 29.745 29.700 -0.007 0.000 0.756 62 E HN 0.667 nan 8.360 nan 0.000 0.477 63 Q N -0.946 118.891 119.800 0.062 0.000 3.180 63 Q HA 0.136 4.476 4.340 -0.000 0.000 0.317 63 Q C -2.243 173.811 176.000 0.090 0.000 0.824 63 Q CA -1.324 54.518 55.803 0.065 0.000 0.926 63 Q CB 1.545 30.319 28.738 0.060 0.000 1.487 63 Q HN 0.141 nan 8.270 nan 0.000 0.389 64 P HA -0.249 nan 4.420 nan 0.000 0.221 64 P C 1.441 178.761 177.300 0.033 0.000 1.145 64 P CA 1.177 64.310 63.100 0.055 0.000 0.795 64 P CB 0.230 31.948 31.700 0.029 0.000 0.775 65 Q N 0.069 119.886 119.800 0.028 0.000 2.291 65 Q HA -0.140 4.200 4.340 -0.000 0.000 0.206 65 Q C 1.900 177.911 176.000 0.019 0.000 0.976 65 Q CA 1.409 57.218 55.803 0.010 0.000 0.875 65 Q CB -1.492 27.250 28.738 0.007 0.000 0.927 65 Q HN 0.306 nan 8.270 nan 0.000 0.450 66 L N 0.771 122.027 121.223 0.056 0.000 2.083 66 L HA -0.105 4.235 4.340 -0.000 0.000 0.209 66 L C 2.457 179.341 176.870 0.023 0.000 1.083 66 L CA 1.576 56.461 54.840 0.075 0.000 0.752 66 L CB -0.388 41.785 42.059 0.190 0.000 0.899 66 L HN 0.329 nan 8.230 nan 0.000 0.433 67 I N -3.981 116.577 120.570 -0.020 0.000 4.139 67 I HA 0.355 4.525 4.170 -0.000 0.000 0.335 67 I C 1.145 177.248 176.117 -0.022 0.000 1.327 67 I CA -0.499 60.760 61.300 -0.069 0.000 1.112 67 I CB -0.083 37.778 38.000 -0.231 0.000 1.058 67 I HN -0.070 nan 8.210 nan 0.000 0.396 68 A N 2.977 125.765 122.820 -0.054 0.000 2.561 68 A HA 0.299 4.619 4.320 -0.000 0.000 0.234 68 A C -2.208 175.209 177.584 -0.278 0.000 1.055 68 A CA -0.633 51.330 52.037 -0.123 0.000 0.756 68 A CB -0.862 18.084 19.000 -0.090 0.000 0.986 68 A HN 0.158 nan 8.150 nan 0.000 0.505 69 P HA 0.191 nan 4.420 nan 0.000 0.264 69 P C 1.200 178.183 177.300 -0.529 0.000 1.179 69 P CA 1.937 64.363 63.100 -1.123 0.000 0.763 69 P CB 0.530 31.727 31.700 -0.839 0.000 0.806 70 G N 1.484 110.052 108.800 -0.386 0.000 2.299 70 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.237 70 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.237 70 G C 0.692 175.594 174.900 0.003 0.000 1.027 70 G CA -0.056 44.993 45.100 -0.086 0.000 0.619 70 G HN 0.901 nan 8.290 nan 0.000 0.513 71 G N -0.435 108.364 108.800 -0.002 0.000 2.606 71 G HA2 0.393 4.353 3.960 -0.000 0.000 0.252 71 G HA3 0.393 4.353 3.960 -0.000 0.000 0.252 71 G C 0.821 175.767 174.900 0.077 0.000 1.206 71 G CA 0.534 45.654 45.100 0.034 0.000 0.861 71 G HN 0.348 nan 8.290 nan 0.000 0.561 72 N N 0.269 119.001 118.700 0.052 0.000 2.364 72 N HA -0.105 4.635 4.740 -0.000 0.000 0.183 72 N C 1.845 177.385 175.510 0.051 0.000 1.022 72 N CA 0.841 53.920 53.050 0.048 0.000 0.883 72 N CB 0.029 38.530 38.487 0.022 0.000 0.965 72 N HN 0.459 nan 8.380 nan 0.000 0.438 73 A N -0.423 122.426 122.820 0.049 0.000 2.460 73 A HA 0.074 4.394 4.320 -0.000 0.000 0.258 73 A C -0.081 177.487 177.584 -0.027 0.000 1.300 73 A CA -0.474 51.565 52.037 0.003 0.000 0.913 73 A CB -0.199 18.794 19.000 -0.012 0.000 1.031 73 A HN 0.390 nan 8.150 nan 0.000 0.512 74 Y N 0.884 121.136 120.300 -0.080 0.000 2.301 74 Y HA 0.456 5.006 4.550 -0.000 0.000 0.325 74 Y C 0.213 176.080 175.900 -0.055 0.000 1.203 74 Y CA -0.418 57.633 58.100 -0.080 0.000 1.255 74 Y CB 0.654 39.078 38.460 -0.060 0.000 1.232 74 Y HN 1.024 nan 8.280 nan 0.000 0.501 75 A N 3.027 125.247 122.820 -0.999 0.000 2.435 75 A HA -0.104 4.216 4.320 -0.000 0.000 0.686 75 A C 0.852 178.242 177.584 -0.322 0.000 0.138 75 A CA 0.215 51.841 52.037 -0.686 0.000 0.024 75 A CB -1.876 16.863 19.000 -0.435 0.000 3.974 75 A HN 0.999 nan 8.150 nan 0.000 0.548 76 S N 0.905 116.458 115.700 -0.245 0.000 2.372 76 S HA -0.243 4.227 4.470 -0.000 0.000 0.227 76 S C 1.589 176.131 174.600 -0.097 0.000 1.044 76 S CA 2.199 60.315 58.200 -0.139 0.000 1.050 76 S CB -0.382 62.756 63.200 -0.104 0.000 0.901 76 S HN 1.120 nan 8.310 nan 0.000 0.447 77 D N 0.745 121.089 120.400 -0.093 0.000 2.154 77 D HA -0.184 4.456 4.640 -0.000 0.000 0.190 77 D C 2.228 178.505 176.300 -0.039 0.000 1.003 77 D CA 1.526 55.493 54.000 -0.055 0.000 0.849 77 D CB 0.020 40.789 40.800 -0.053 0.000 0.942 77 D HN 0.295 nan 8.370 nan 0.000 0.446 78 R N -0.975 119.491 120.500 -0.057 0.000 2.062 78 R HA -0.043 4.297 4.340 -0.000 0.000 0.229 78 R C 2.321 178.612 176.300 -0.014 0.000 1.128 78 R CA 1.109 57.194 56.100 -0.025 0.000 0.960 78 R CB -0.468 29.817 30.300 -0.024 0.000 0.855 78 R HN 0.289 nan 8.270 nan 0.000 0.432 79 M N 1.377 120.945 119.600 -0.054 0.000 2.073 79 M HA -0.184 4.296 4.480 -0.000 0.000 0.258 79 M C 2.178 178.489 176.300 0.018 0.000 1.070 79 M CA 2.033 57.309 55.300 -0.040 0.000 1.103 79 M CB -0.486 32.056 32.600 -0.097 0.000 1.321 79 M HN 0.158 nan 8.290 nan 0.000 0.405 80 A N -0.413 122.408 122.820 0.001 0.000 1.877 80 A HA 0.032 4.352 4.320 -0.000 0.000 0.216 80 A C 2.407 180.015 177.584 0.039 0.000 1.186 80 A CA 2.323 54.371 52.037 0.019 0.000 0.620 80 A CB -1.572 17.430 19.000 0.003 0.000 0.822 80 A HN 0.699 nan 8.150 nan 0.000 0.443 81 A N -1.049 121.793 122.820 0.036 0.000 1.948 81 A HA -0.265 4.055 4.320 -0.000 0.000 0.220 81 A C 2.435 180.069 177.584 0.083 0.000 1.177 81 A CA 1.952 54.023 52.037 0.056 0.000 0.636 81 A CB -1.435 17.597 19.000 0.055 0.000 0.815 81 A HN 0.881 nan 8.150 nan 0.000 0.449 82 C N -0.700 118.654 119.300 0.090 0.000 2.476 82 C HA 0.053 4.513 4.460 -0.000 0.000 0.278 82 C C 2.605 177.668 174.990 0.121 0.000 1.274 82 C CA 0.987 60.075 59.018 0.118 0.000 1.713 82 C CB -1.534 26.300 27.740 0.157 0.000 2.039 82 C HN 0.587 nan 8.230 nan 0.000 0.484 83 L N 0.639 121.936 121.223 0.124 0.000 2.012 83 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 83 L C 3.069 179.983 176.870 0.072 0.000 1.073 83 L CA 1.973 56.873 54.840 0.100 0.000 0.748 83 L CB -0.940 41.176 42.059 0.095 0.000 0.891 83 L HN 0.391 nan 8.230 nan 0.000 0.431 84 R N 0.311 120.850 120.500 0.066 0.000 2.113 84 R HA -0.235 4.105 4.340 -0.000 0.000 0.244 84 R C 1.834 178.175 176.300 0.069 0.000 1.142 84 R CA 2.398 58.532 56.100 0.057 0.000 0.953 84 R CB -0.316 30.017 30.300 0.054 0.000 0.860 84 R HN 0.382 nan 8.270 nan 0.000 0.438 85 D N -0.101 120.356 120.400 0.096 0.000 2.097 85 D HA -0.166 4.474 4.640 -0.000 0.000 0.195 85 D C 2.050 178.412 176.300 0.104 0.000 0.989 85 D CA 1.169 55.242 54.000 0.123 0.000 0.827 85 D CB -0.189 40.728 40.800 0.196 0.000 0.966 85 D HN 0.152 nan 8.370 nan 0.000 0.456 86 M N 0.524 120.175 119.600 0.086 0.000 2.110 86 M HA -0.214 4.266 4.480 -0.000 0.000 0.257 86 M C 2.202 178.536 176.300 0.057 0.000 1.071 86 M CA 1.486 56.827 55.300 0.067 0.000 1.096 86 M CB -1.090 31.536 32.600 0.044 0.000 1.300 86 M HN 0.177 nan 8.290 nan 0.000 0.411 87 E N 0.418 120.643 120.200 0.042 0.000 2.085 87 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 87 E C 2.051 178.644 176.600 -0.011 0.000 0.994 87 E CA 1.205 57.613 56.400 0.013 0.000 0.801 87 E CB -0.076 29.628 29.700 0.006 0.000 0.743 87 E HN 0.482 nan 8.360 nan 0.000 0.453 88 I N 0.765 121.348 120.570 0.022 0.000 2.127 88 I HA -0.328 3.842 4.170 -0.000 0.000 0.241 88 I C 2.415 178.580 176.117 0.080 0.000 1.075 88 I CA 1.157 62.485 61.300 0.045 0.000 1.334 88 I CB -0.231 37.840 38.000 0.119 0.000 1.040 88 I HN 0.206 nan 8.210 nan 0.000 0.405 89 I N -0.008 120.611 120.570 0.081 0.000 2.163 89 I HA -0.326 3.844 4.170 -0.000 0.000 0.243 89 I C 2.481 178.585 176.117 -0.023 0.000 1.085 89 I CA 1.389 62.725 61.300 0.061 0.000 1.347 89 I CB -0.342 37.702 38.000 0.074 0.000 1.044 89 I HN 0.248 nan 8.210 nan 0.000 0.408 90 L N 0.839 122.047 121.223 -0.026 0.000 2.093 90 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 90 L C 2.626 179.377 176.870 -0.197 0.000 1.085 90 L CA 1.663 56.459 54.840 -0.074 0.000 0.755 90 L CB -0.572 41.504 42.059 0.028 0.000 0.904 90 L HN 0.086 nan 8.230 nan 0.000 0.435 91 R N -1.815 118.528 120.500 -0.262 0.000 2.083 91 R HA -0.231 4.109 4.340 -0.000 0.000 0.237 91 R C 2.243 178.038 176.300 -0.842 0.000 1.137 91 R CA 2.140 57.907 56.100 -0.555 0.000 0.951 91 R CB -0.528 29.402 30.300 -0.618 0.000 0.851 91 R HN 0.421 nan 8.270 nan 0.000 0.434 92 Y N -0.222 119.763 120.300 -0.525 0.000 2.314 92 Y HA -0.127 4.423 4.550 -0.000 0.000 0.293 92 Y C 2.267 177.972 175.900 -0.325 0.000 1.129 92 Y CA 0.976 58.815 58.100 -0.435 0.000 1.201 92 Y CB -0.159 38.179 38.460 -0.205 0.000 0.999 92 Y HN -0.112 nan 8.280 nan 0.000 0.541 93 V N -0.105 119.683 119.914 -0.211 0.000 2.255 93 V HA -0.377 3.743 4.120 -0.000 0.000 0.247 93 V C 2.609 178.555 176.094 -0.247 0.000 1.051 93 V CA 2.615 64.720 62.300 -0.325 0.000 1.018 93 V CB -1.327 30.090 31.823 -0.677 0.000 0.641 93 V HN 0.640 nan 8.190 nan 0.000 0.445 94 T N -1.950 112.473 114.554 -0.218 0.000 2.759 94 T HA -0.280 4.070 4.350 -0.000 0.000 0.269 94 T C 1.848 176.578 174.700 0.050 0.000 1.042 94 T CA 1.893 63.947 62.100 -0.078 0.000 1.140 94 T CB -0.567 68.259 68.868 -0.071 0.000 0.864 94 T HN 0.405 nan 8.240 nan 0.000 0.455 95 Y N 2.318 122.555 120.300 -0.105 0.000 2.114 95 Y HA 0.083 4.633 4.550 -0.000 0.000 0.282 95 Y C 3.198 179.073 175.900 -0.041 0.000 1.165 95 Y CA 0.172 58.230 58.100 -0.071 0.000 1.148 95 Y CB -1.621 36.789 38.460 -0.082 0.000 0.972 95 Y HN 0.400 nan 8.280 nan 0.000 0.504 96 A N -0.220 122.578 122.820 -0.036 0.000 1.883 96 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 96 A C 2.581 179.938 177.584 -0.378 0.000 1.186 96 A CA 2.117 53.921 52.037 -0.389 0.000 0.624 96 A CB -1.233 17.237 19.000 -0.883 0.000 0.822 96 A HN 0.241 nan 8.150 nan 0.000 0.444 97 V N -1.280 118.527 119.914 -0.180 0.000 2.287 97 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 97 V C 2.300 178.489 176.094 0.157 0.000 1.053 97 V CA 2.257 64.638 62.300 0.136 0.000 1.027 97 V CB -0.933 31.006 31.823 0.194 0.000 0.646 97 V HN 0.651 nan 8.190 nan 0.000 0.447 98 F N 1.185 121.154 119.950 0.031 0.000 2.171 98 F HA -0.138 4.389 4.527 -0.000 0.000 0.300 98 F C 2.163 177.981 175.800 0.030 0.000 1.090 98 F CA 1.605 59.629 58.000 0.041 0.000 1.293 98 F CB -0.257 38.774 39.000 0.052 0.000 1.013 98 F HN 0.080 nan 8.300 nan 0.000 0.486 99 A N -0.304 122.620 122.820 0.173 0.000 2.030 99 A HA 0.320 4.640 4.320 -0.000 0.000 0.215 99 A C 1.793 179.376 177.584 -0.002 0.000 1.164 99 A CA 0.782 52.868 52.037 0.082 0.000 0.697 99 A CB -1.199 17.883 19.000 0.137 0.000 0.827 99 A HN 0.985 nan 8.150 nan 0.000 0.457 100 G N -0.748 108.065 108.800 0.023 0.000 2.212 100 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.255 100 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.255 100 G C -0.324 174.631 174.900 0.091 0.000 1.062 100 G CA 0.592 45.723 45.100 0.052 0.000 0.815 100 G HN 0.865 nan 8.290 nan 0.000 0.497 101 D N -2.163 118.294 120.400 0.093 0.000 2.812 101 D HA 0.617 5.257 4.640 -0.000 0.000 0.210 101 D C 0.941 177.273 176.300 0.053 0.000 1.260 101 D CA 0.427 54.502 54.000 0.126 0.000 0.817 101 D CB 0.397 41.275 40.800 0.129 0.000 1.694 101 D HN 0.617 nan 8.370 nan 0.000 0.530 102 A N 2.058 124.967 122.820 0.148 0.000 2.125 102 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 102 A C 2.022 179.627 177.584 0.036 0.000 1.156 102 A CA 1.944 54.028 52.037 0.079 0.000 0.671 102 A CB -0.734 18.401 19.000 0.225 0.000 0.794 102 A HN 0.633 nan 8.150 nan 0.000 0.459 103 S N 0.787 116.535 115.700 0.081 0.000 2.359 103 S HA -0.175 4.295 4.470 -0.000 0.000 0.223 103 S C 2.158 176.758 174.600 0.001 0.000 1.039 103 S CA 1.582 59.816 58.200 0.056 0.000 1.042 103 S CB -1.114 62.139 63.200 0.087 0.000 0.915 103 S HN 1.092 nan 8.310 nan 0.000 0.439 104 A N 2.324 125.156 122.820 0.019 0.000 1.896 104 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 104 A C 2.315 179.927 177.584 0.047 0.000 1.206 104 A CA 2.149 54.230 52.037 0.075 0.000 0.647 104 A CB -1.158 17.947 19.000 0.175 0.000 0.828 104 A HN 0.626 nan 8.150 nan 0.000 0.455 105 L N -0.756 120.477 121.223 0.017 0.000 2.027 105 L HA -0.117 4.223 4.340 -0.000 0.000 0.206 105 L C 2.261 179.054 176.870 -0.129 0.000 1.074 105 L CA 2.479 57.277 54.840 -0.070 0.000 0.745 105 L CB -0.604 41.417 42.059 -0.062 0.000 0.898 105 L HN 0.369 nan 8.230 nan 0.000 0.433 106 E N 0.144 120.307 120.200 -0.062 0.000 2.051 106 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 106 E C 1.901 178.448 176.600 -0.088 0.000 0.991 106 E CA 1.575 57.944 56.400 -0.052 0.000 0.799 106 E CB -0.307 29.392 29.700 -0.001 0.000 0.748 106 E HN 0.623 nan 8.360 nan 0.000 0.449 107 D N -0.021 120.324 120.400 -0.091 0.000 2.120 107 D HA -0.041 4.599 4.640 -0.000 0.000 0.202 107 D C 1.757 177.969 176.300 -0.146 0.000 0.972 107 D CA 0.785 54.725 54.000 -0.100 0.000 0.837 107 D CB -0.115 40.631 40.800 -0.089 0.000 0.989 107 D HN 0.104 nan 8.370 nan 0.000 0.469 108 R N -0.709 119.661 120.500 -0.216 0.000 2.334 108 R HA 0.218 4.558 4.340 -0.000 0.000 0.216 108 R C 1.270 177.267 176.300 -0.505 0.000 0.905 108 R CA 0.002 55.935 56.100 -0.278 0.000 1.064 108 R CB 0.565 30.777 30.300 -0.147 0.000 1.046 108 R HN 0.205 nan 8.270 nan 0.000 0.508 109 C N -1.028 117.959 119.300 -0.523 0.000 2.958 109 C HA 0.257 4.717 4.460 -0.000 0.000 0.402 109 C C 1.955 176.781 174.990 -0.274 0.000 1.718 109 C CA -0.200 58.497 59.018 -0.534 0.000 2.267 109 C CB -0.280 26.958 27.740 -0.837 0.000 2.382 109 C HN 0.324 nan 8.230 nan 0.000 0.598 110 L N 2.056 123.154 121.223 -0.209 0.000 2.240 110 L HA 0.071 4.411 4.340 -0.000 0.000 0.211 110 L C 0.627 177.432 176.870 -0.108 0.000 1.106 110 L CA 0.818 55.583 54.840 -0.125 0.000 0.793 110 L CB -0.836 41.179 42.059 -0.074 0.000 0.927 110 L HN 0.508 nan 8.230 nan 0.000 0.446 111 N N 0.963 119.596 118.700 -0.112 0.000 2.438 111 N HA 0.160 4.900 4.740 -0.000 0.000 0.267 111 N C 0.938 176.393 175.510 -0.091 0.000 1.222 111 N CA 1.093 54.093 53.050 -0.084 0.000 0.930 111 N CB 0.722 39.164 38.487 -0.074 0.000 1.083 111 N HN 0.317 nan 8.380 nan 0.000 0.476 112 G N 2.641 111.396 108.800 -0.075 0.000 2.176 112 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.253 112 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.253 112 G C 0.718 175.547 174.900 -0.118 0.000 0.979 112 G CA 0.386 45.438 45.100 -0.080 0.000 0.641 112 G HN 0.576 nan 8.290 nan 0.000 0.530 113 L N 1.263 122.394 121.223 -0.153 0.000 2.017 113 L HA 0.171 4.511 4.340 -0.000 0.000 0.208 113 L C 2.768 179.493 176.870 -0.242 0.000 1.073 113 L CA 3.038 57.716 54.840 -0.271 0.000 0.745 113 L CB -0.797 41.104 42.059 -0.262 0.000 0.894 113 L HN 0.475 nan 8.230 nan 0.000 0.432 114 R N -0.305 120.145 120.500 -0.085 0.000 2.112 114 R HA -0.229 4.111 4.340 -0.000 0.000 0.242 114 R C 2.047 178.355 176.300 0.012 0.000 1.137 114 R CA 2.123 58.229 56.100 0.009 0.000 0.944 114 R CB -0.387 29.928 30.300 0.026 0.000 0.857 114 R HN 0.589 nan 8.270 nan 0.000 0.435 115 E N 0.071 120.260 120.200 -0.020 0.000 2.058 115 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 115 E C 1.967 178.558 176.600 -0.016 0.000 0.997 115 E CA 1.967 58.361 56.400 -0.010 0.000 0.801 115 E CB -1.053 28.638 29.700 -0.016 0.000 0.746 115 E HN 0.380 nan 8.360 nan 0.000 0.450 116 T N 1.344 115.850 114.554 -0.080 0.000 2.635 116 T HA -0.193 4.157 4.350 -0.000 0.000 0.267 116 T C 1.800 176.503 174.700 0.006 0.000 1.040 116 T CA 1.855 63.901 62.100 -0.089 0.000 1.156 116 T CB -0.573 68.171 68.868 -0.206 0.000 0.863 116 T HN 0.132 nan 8.240 nan 0.000 0.430 117 Y N 1.254 121.559 120.300 0.008 0.000 2.165 117 Y HA -0.097 4.453 4.550 -0.000 0.000 0.286 117 Y C 3.069 178.977 175.900 0.014 0.000 1.155 117 Y CA 0.360 58.468 58.100 0.014 0.000 1.164 117 Y CB -1.185 37.284 38.460 0.016 0.000 0.978 117 Y HN 0.161 nan 8.280 nan 0.000 0.513 118 S N -0.493 115.304 115.700 0.162 0.000 2.348 118 S HA -0.214 4.256 4.470 -0.000 0.000 0.221 118 S C 2.378 177.022 174.600 0.074 0.000 1.033 118 S CA 1.187 59.445 58.200 0.098 0.000 1.010 118 S CB -0.614 62.625 63.200 0.066 0.000 0.891 118 S HN 0.486 nan 8.310 nan 0.000 0.442 119 A N 0.869 123.725 122.820 0.060 0.000 1.948 119 A HA -0.066 4.254 4.320 -0.000 0.000 0.220 119 A C 2.112 179.730 177.584 0.056 0.000 1.177 119 A CA 1.498 53.563 52.037 0.046 0.000 0.636 119 A CB -0.677 18.341 19.000 0.030 0.000 0.815 119 A HN 0.559 nan 8.150 nan 0.000 0.449 120 L N -1.956 119.317 121.223 0.084 0.000 2.179 120 L HA 0.155 4.495 4.340 -0.000 0.000 0.208 120 L C 1.797 178.711 176.870 0.072 0.000 1.096 120 L CA 0.809 55.701 54.840 0.086 0.000 0.779 120 L CB -0.225 41.912 42.059 0.131 0.000 0.922 120 L HN 0.606 nan 8.230 nan 0.000 0.443 121 G N -0.143 108.701 108.800 0.075 0.000 2.130 121 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.216 121 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.216 121 G C 0.203 175.122 174.900 0.033 0.000 0.999 121 G CA 0.052 45.182 45.100 0.050 0.000 0.686 121 G HN 0.211 nan 8.290 nan 0.000 0.515 122 T N 2.997 117.574 114.554 0.039 0.000 2.832 122 T HA 0.492 4.842 4.350 -0.000 0.000 0.296 122 T C -1.844 172.790 174.700 -0.109 0.000 0.968 122 T CA -0.530 61.526 62.100 -0.074 0.000 1.107 122 T CB 1.798 70.536 68.868 -0.216 0.000 0.916 122 T HN 0.183 nan 8.240 nan 0.000 0.517 123 P HA 0.167 nan 4.420 nan 0.000 0.263 123 P C 1.256 178.474 177.300 -0.137 0.000 1.601 123 P CA -0.199 62.851 63.100 -0.083 0.000 1.161 123 P CB 0.219 31.891 31.700 -0.047 0.000 1.730 124 G N 4.050 112.787 108.800 -0.106 0.000 2.556 124 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.220 124 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.220 124 G C 1.659 176.540 174.900 -0.033 0.000 1.156 124 G CA 1.352 46.417 45.100 -0.057 0.000 0.766 124 G HN 0.522 nan 8.290 nan 0.000 0.583 125 S N 0.210 115.901 115.700 -0.015 0.000 2.400 125 S HA -0.109 4.361 4.470 -0.000 0.000 0.232 125 S C 2.413 177.001 174.600 -0.021 0.000 1.025 125 S CA 1.887 60.084 58.200 -0.005 0.000 0.993 125 S CB -0.443 62.757 63.200 0.000 0.000 0.808 125 S HN 0.274 nan 8.310 nan 0.000 0.478 126 S N 1.443 117.117 115.700 -0.043 0.000 2.355 126 S HA -0.024 4.446 4.470 -0.000 0.000 0.222 126 S C 1.999 176.562 174.600 -0.062 0.000 1.031 126 S CA 1.200 59.371 58.200 -0.048 0.000 0.993 126 S CB -0.682 62.490 63.200 -0.046 0.000 0.859 126 S HN 0.458 nan 8.310 nan 0.000 0.453 127 V N 2.396 122.254 119.914 -0.092 0.000 2.282 127 V HA -0.300 3.820 4.120 -0.000 0.000 0.249 127 V C 2.685 178.778 176.094 -0.003 0.000 1.057 127 V CA 1.921 64.180 62.300 -0.068 0.000 1.032 127 V CB -1.374 30.391 31.823 -0.097 0.000 0.645 127 V HN 0.558 nan 8.190 nan 0.000 0.447 128 A N -0.327 122.500 122.820 0.012 0.000 1.908 128 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 128 A C 2.395 179.988 177.584 0.015 0.000 1.181 128 A CA 2.256 54.314 52.037 0.034 0.000 0.627 128 A CB -0.750 18.271 19.000 0.035 0.000 0.818 128 A HN 0.364 nan 8.150 nan 0.000 0.445 129 V N -0.056 119.852 119.914 -0.010 0.000 2.295 129 V HA -0.190 3.930 4.120 -0.000 0.000 0.246 129 V C 2.838 178.907 176.094 -0.042 0.000 1.049 129 V CA 1.921 64.205 62.300 -0.027 0.000 1.024 129 V CB -1.635 30.165 31.823 -0.038 0.000 0.648 129 V HN 0.618 nan 8.190 nan 0.000 0.447 130 G N 0.227 108.993 108.800 -0.056 0.000 2.514 130 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.217 130 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.217 130 G C 1.686 176.579 174.900 -0.012 0.000 1.198 130 G CA 1.517 46.576 45.100 -0.068 0.000 0.780 130 G HN 0.356 nan 8.290 nan 0.000 0.565 131 V N 1.826 121.765 119.914 0.041 0.000 2.250 131 V HA -0.203 3.917 4.120 -0.000 0.000 0.250 131 V C 3.199 179.339 176.094 0.076 0.000 1.060 131 V CA 2.370 64.743 62.300 0.122 0.000 1.030 131 V CB -1.375 30.544 31.823 0.159 0.000 0.643 131 V HN 0.493 nan 8.190 nan 0.000 0.445 132 G N -0.489 108.325 108.800 0.024 0.000 2.469 132 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.219 132 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.219 132 G C 1.652 176.493 174.900 -0.099 0.000 1.150 132 G CA 1.237 46.316 45.100 -0.035 0.000 0.763 132 G HN 0.519 nan 8.290 nan 0.000 0.561 133 K N -0.565 119.786 120.400 -0.081 0.000 2.097 133 K HA 0.101 4.421 4.320 -0.000 0.000 0.205 133 K C 2.648 179.171 176.600 -0.128 0.000 1.050 133 K CA 1.013 57.241 56.287 -0.098 0.000 0.938 133 K CB -0.200 32.249 32.500 -0.086 0.000 0.718 133 K HN 0.291 nan 8.250 nan 0.000 0.442 134 M N 0.901 120.435 119.600 -0.110 0.000 2.117 134 M HA -0.186 4.294 4.480 -0.000 0.000 0.262 134 M C 2.307 178.352 176.300 -0.425 0.000 1.065 134 M CA 1.445 56.675 55.300 -0.117 0.000 1.114 134 M CB -0.091 32.560 32.600 0.084 0.000 1.361 134 M HN 0.018 nan 8.290 nan 0.000 0.408 135 K N 0.590 120.575 120.400 -0.692 0.000 2.063 135 K HA -0.209 4.111 4.320 -0.000 0.000 0.208 135 K C 1.585 177.814 176.600 -0.619 0.000 1.048 135 K CA 1.645 57.178 56.287 -1.257 0.000 0.928 135 K CB -0.048 32.001 32.500 -0.752 0.000 0.713 135 K HN 0.440 nan 8.250 nan 0.000 0.442 136 E N -0.366 119.632 120.200 -0.338 0.000 2.046 136 E HA -0.118 4.232 4.350 -0.000 0.000 0.190 136 E C 1.925 178.429 176.600 -0.160 0.000 0.982 136 E CA 0.884 57.165 56.400 -0.199 0.000 0.800 136 E CB -0.048 29.572 29.700 -0.133 0.000 0.756 136 E HN 0.405 nan 8.360 nan 0.000 0.449 137 A N 1.297 124.025 122.820 -0.152 0.000 1.969 137 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 137 A C 2.302 179.837 177.584 -0.081 0.000 1.169 137 A CA 1.539 53.520 52.037 -0.095 0.000 0.635 137 A CB -0.463 18.494 19.000 -0.071 0.000 0.810 137 A HN 0.294 nan 8.150 nan 0.000 0.445 138 A N -0.107 122.633 122.820 -0.132 0.000 1.855 138 A HA -0.028 4.292 4.320 -0.000 0.000 0.215 138 A C 2.161 179.722 177.584 -0.037 0.000 1.191 138 A CA 1.460 53.467 52.037 -0.051 0.000 0.613 138 A CB -0.659 18.318 19.000 -0.039 0.000 0.829 138 A HN 0.447 nan 8.150 nan 0.000 0.442 139 L N -0.734 120.430 121.223 -0.098 0.000 2.083 139 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 139 L C 3.062 179.916 176.870 -0.028 0.000 1.083 139 L CA 1.003 55.815 54.840 -0.047 0.000 0.752 139 L CB -0.475 41.538 42.059 -0.076 0.000 0.899 139 L HN 0.462 nan 8.230 nan 0.000 0.433 140 A N -0.089 122.706 122.820 -0.042 0.000 1.972 140 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 140 A C 2.182 179.760 177.584 -0.010 0.000 1.169 140 A CA 1.408 53.429 52.037 -0.026 0.000 0.635 140 A CB -0.510 18.470 19.000 -0.033 0.000 0.810 140 A HN 0.370 nan 8.150 nan 0.000 0.446 141 I N -0.460 120.107 120.570 -0.005 0.000 2.333 141 I HA -0.157 4.013 4.170 -0.000 0.000 0.246 141 I C 2.520 178.651 176.117 0.022 0.000 1.106 141 I CA 1.222 62.528 61.300 0.011 0.000 1.411 141 I CB -0.064 37.947 38.000 0.017 0.000 1.082 141 I HN 0.300 nan 8.210 nan 0.000 0.420 142 V N 0.123 120.056 119.914 0.032 0.000 2.490 142 V HA -0.182 3.938 4.120 -0.000 0.000 0.250 142 V C 1.776 177.886 176.094 0.027 0.000 1.061 142 V CA 1.968 64.292 62.300 0.040 0.000 1.064 142 V CB -0.683 31.176 31.823 0.060 0.000 0.670 142 V HN 0.426 nan 8.190 nan 0.000 0.461 143 N N 0.895 119.605 118.700 0.016 0.000 2.467 143 N HA 0.006 4.746 4.740 -0.000 0.000 0.184 143 N C 0.345 175.860 175.510 0.008 0.000 1.106 143 N CA 0.805 53.861 53.050 0.010 0.000 0.892 143 N CB -0.379 38.109 38.487 0.003 0.000 0.969 143 N HN 0.764 nan 8.380 nan 0.000 0.454 144 D N 1.328 121.733 120.400 0.009 0.000 2.371 144 D HA 0.072 4.712 4.640 -0.000 0.000 0.256 144 D C -1.603 174.702 176.300 0.009 0.000 1.193 144 D CA -1.519 52.485 54.000 0.007 0.000 0.881 144 D CB 1.294 42.098 40.800 0.006 0.000 1.143 144 D HN 0.016 nan 8.370 nan 0.000 0.473 145 P HA 0.111 nan 4.420 nan 0.000 0.233 145 P C -0.251 177.054 177.300 0.008 0.000 1.167 145 P CA 0.046 63.151 63.100 0.007 0.000 0.770 145 P CB 0.079 31.782 31.700 0.005 0.000 0.837 146 A N 0.597 123.421 122.820 0.007 0.000 2.511 146 A HA 0.422 4.742 4.320 -0.000 0.000 0.242 146 A C 1.534 179.124 177.584 0.010 0.000 1.069 146 A CA 0.502 52.544 52.037 0.008 0.000 0.763 146 A CB -1.155 17.850 19.000 0.007 0.000 1.001 146 A HN 0.334 nan 8.150 nan 0.000 0.498 147 G N 0.791 109.597 108.800 0.009 0.000 2.321 147 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.287 147 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.287 147 G C -0.009 174.899 174.900 0.013 0.000 1.018 147 G CA 0.956 46.063 45.100 0.011 0.000 0.855 147 G HN 1.123 nan 8.290 nan 0.000 0.507 148 I N -0.956 119.622 120.570 0.013 0.000 2.969 148 I HA 0.454 4.624 4.170 -0.000 0.000 0.307 148 I C 0.415 176.539 176.117 0.012 0.000 1.149 148 I CA -0.926 60.382 61.300 0.014 0.000 1.008 148 I CB 1.853 39.863 38.000 0.017 0.000 1.232 148 I HN -0.001 nan 8.210 nan 0.000 0.435 149 T N 5.830 120.391 114.554 0.013 0.000 2.853 149 T HA 0.204 4.554 4.350 -0.000 0.000 0.298 149 T C -2.339 172.367 174.700 0.010 0.000 0.978 149 T CA -0.423 61.683 62.100 0.011 0.000 1.152 149 T CB 0.013 68.888 68.868 0.011 0.000 0.914 149 T HN 0.281 nan 8.240 nan 0.000 0.539 150 P HA 0.503 nan 4.420 nan 0.000 0.268 150 P C 0.132 177.437 177.300 0.007 0.000 1.204 150 P CA -0.084 63.020 63.100 0.008 0.000 0.768 150 P CB 0.711 32.414 31.700 0.006 0.000 0.842 151 G N 0.864 109.669 108.800 0.007 0.000 2.495 151 G HA2 0.355 4.315 3.960 -0.000 0.000 0.294 151 G HA3 0.355 4.315 3.960 -0.000 0.000 0.294 151 G C -1.984 172.919 174.900 0.006 0.000 1.397 151 G CA -0.647 44.457 45.100 0.007 0.000 0.790 151 G HN 0.491 nan 8.290 nan 0.000 0.486 152 D N -1.178 119.225 120.400 0.005 0.000 2.295 152 D HA 0.473 5.113 4.640 -0.000 0.000 0.248 152 D C 0.568 176.872 176.300 0.006 0.000 1.154 152 D CA -0.273 53.730 54.000 0.004 0.000 0.857 152 D CB 0.785 41.586 40.800 0.002 0.000 1.117 152 D HN 0.342 nan 8.370 nan 0.000 0.468 153 C N 3.098 122.402 119.300 0.007 0.000 2.863 153 C HA 0.142 4.602 4.460 -0.000 0.000 0.284 153 C C 2.072 177.067 174.990 0.009 0.000 1.426 153 C CA 0.019 59.043 59.018 0.011 0.000 1.782 153 C CB -1.541 26.210 27.740 0.017 0.000 2.554 153 C HN 0.774 nan 8.230 nan 0.000 0.566 154 S N 1.448 117.150 115.700 0.003 0.000 2.387 154 S HA -0.054 4.416 4.470 -0.000 0.000 0.226 154 S C 1.987 176.584 174.600 -0.005 0.000 1.026 154 S CA 1.246 59.446 58.200 -0.001 0.000 0.972 154 S CB -0.270 62.928 63.200 -0.004 0.000 0.814 154 S HN 0.589 nan 8.310 nan 0.000 0.477 155 A N 1.786 124.603 122.820 -0.006 0.000 1.898 155 A HA 0.139 4.459 4.320 -0.000 0.000 0.216 155 A C 2.216 179.792 177.584 -0.014 0.000 1.181 155 A CA 1.412 53.441 52.037 -0.013 0.000 0.620 155 A CB -0.879 18.112 19.000 -0.014 0.000 0.819 155 A HN 0.493 nan 8.150 nan 0.000 0.442 156 L N -0.082 121.141 121.223 0.000 0.000 2.017 156 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 156 L C 2.737 179.620 176.870 0.021 0.000 1.073 156 L CA 2.211 57.060 54.840 0.015 0.000 0.745 156 L CB -0.814 41.261 42.059 0.028 0.000 0.894 156 L HN 0.353 nan 8.230 nan 0.000 0.432 157 A N -1.684 121.149 122.820 0.022 0.000 1.948 157 A HA -0.293 4.027 4.320 -0.000 0.000 0.220 157 A C 2.543 180.131 177.584 0.008 0.000 1.177 157 A CA 2.227 54.279 52.037 0.025 0.000 0.636 157 A CB -1.151 17.858 19.000 0.014 0.000 0.815 157 A HN 0.553 nan 8.150 nan 0.000 0.449 158 S N -1.114 114.577 115.700 -0.015 0.000 2.355 158 S HA -0.178 4.292 4.470 -0.000 0.000 0.222 158 S C 2.041 176.591 174.600 -0.083 0.000 1.031 158 S CA 1.462 59.640 58.200 -0.037 0.000 0.993 158 S CB -0.336 62.841 63.200 -0.037 0.000 0.859 158 S HN 0.684 nan 8.310 nan 0.000 0.453 159 E N 0.300 120.433 120.200 -0.112 0.000 2.070 159 E HA -0.168 4.182 4.350 -0.000 0.000 0.197 159 E C 1.981 178.374 176.600 -0.344 0.000 1.004 159 E CA 1.619 57.860 56.400 -0.265 0.000 0.805 159 E CB -0.252 29.346 29.700 -0.170 0.000 0.744 159 E HN 0.618 nan 8.360 nan 0.000 0.451 160 I N 0.818 121.358 120.570 -0.050 0.000 2.226 160 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 160 I C 2.633 178.886 176.117 0.227 0.000 1.100 160 I CA 0.962 62.354 61.300 0.154 0.000 1.374 160 I CB -0.412 37.732 38.000 0.240 0.000 1.057 160 I HN 0.163 nan 8.210 nan 0.000 0.413 161 A N 1.184 124.079 122.820 0.125 0.000 1.917 161 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 161 A C 2.456 180.096 177.584 0.094 0.000 1.182 161 A CA 2.119 54.230 52.037 0.124 0.000 0.633 161 A CB -1.568 17.451 19.000 0.031 0.000 0.819 161 A HN 0.476 nan 8.150 nan 0.000 0.448 162 G N -1.228 107.536 108.800 -0.059 0.000 2.491 162 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 162 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 162 G C 1.429 176.322 174.900 -0.012 0.000 1.180 162 G CA 1.389 46.424 45.100 -0.109 0.000 0.774 162 G HN 0.524 nan 8.290 nan 0.000 0.562 163 Y N 0.110 120.452 120.300 0.070 0.000 2.128 163 Y HA -0.000 4.550 4.550 -0.000 0.000 0.284 163 Y C 2.615 178.509 175.900 -0.010 0.000 1.154 163 Y CA 0.626 58.724 58.100 -0.003 0.000 1.149 163 Y CB -1.146 37.271 38.460 -0.073 0.000 0.976 163 Y HN 0.177 nan 8.280 nan 0.000 0.505 164 F N 0.561 120.611 119.950 0.166 0.000 2.095 164 F HA -0.241 4.286 4.527 -0.000 0.000 0.298 164 F C 2.207 178.049 175.800 0.069 0.000 1.104 164 F CA 1.837 59.896 58.000 0.099 0.000 1.232 164 F CB -0.634 38.405 39.000 0.065 0.000 0.987 164 F HN 0.031 nan 8.300 nan 0.000 0.475 165 D N 0.009 120.555 120.400 0.243 0.000 2.133 165 D HA -0.186 4.454 4.640 -0.000 0.000 0.195 165 D C 2.375 178.740 176.300 0.109 0.000 0.997 165 D CA 1.383 55.465 54.000 0.137 0.000 0.840 165 D CB -0.454 40.397 40.800 0.085 0.000 0.947 165 D HN 0.354 nan 8.370 nan 0.000 0.452 166 R N 1.087 121.651 120.500 0.107 0.000 2.115 166 R HA 0.053 4.393 4.340 -0.000 0.000 0.230 166 R C 2.119 178.465 176.300 0.077 0.000 1.111 166 R CA 1.301 57.452 56.100 0.084 0.000 0.976 166 R CB -0.553 29.796 30.300 0.083 0.000 0.870 166 R HN 0.071 nan 8.270 nan 0.000 0.445 167 A N 2.084 124.956 122.820 0.087 0.000 1.865 167 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 167 A C 2.618 180.256 177.584 0.090 0.000 1.191 167 A CA 1.967 54.046 52.037 0.071 0.000 0.623 167 A CB -0.869 18.168 19.000 0.061 0.000 0.826 167 A HN 0.533 nan 8.150 nan 0.000 0.444 168 A N -0.198 122.688 122.820 0.110 0.000 1.908 168 A HA 0.093 4.413 4.320 -0.000 0.000 0.218 168 A C 2.521 180.150 177.584 0.074 0.000 1.181 168 A CA 2.371 54.465 52.037 0.095 0.000 0.627 168 A CB -1.104 17.952 19.000 0.093 0.000 0.818 168 A HN 1.178 nan 8.150 nan 0.000 0.445 169 A N -0.312 122.548 122.820 0.067 0.000 1.940 169 A HA 0.127 4.447 4.320 -0.000 0.000 0.219 169 A C 2.457 180.072 177.584 0.051 0.000 1.176 169 A CA 2.171 54.240 52.037 0.053 0.000 0.631 169 A CB -0.892 18.137 19.000 0.047 0.000 0.814 169 A HN 1.099 nan 8.150 nan 0.000 0.446 170 A N -0.496 122.356 122.820 0.053 0.000 1.968 170 A HA 0.324 4.644 4.320 -0.000 0.000 0.217 170 A C 1.283 178.900 177.584 0.054 0.000 1.169 170 A CA 1.226 53.287 52.037 0.040 0.000 0.638 170 A CB -0.985 18.028 19.000 0.023 0.000 0.812 170 A HN 1.097 nan 8.150 nan 0.000 0.446 171 V N -3.523 116.447 119.914 0.093 0.000 2.966 171 V HA 0.825 4.945 4.120 -0.000 0.000 0.317 171 V C -0.095 176.076 176.094 0.128 0.000 1.070 171 V CA -0.006 62.396 62.300 0.169 0.000 1.008 171 V CB 0.946 32.939 31.823 0.283 0.000 1.070 171 V HN 1.483 nan 8.190 nan 0.000 0.457 172 S N 0.000 115.774 115.700 0.123 0.000 2.498 172 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 172 S CA 0.000 58.241 58.200 0.068 0.000 1.107 172 S CB 0.000 63.234 63.200 0.057 0.000 0.593 172 S HN 0.000 nan 8.310 nan 0.000 0.517