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 1dxp_1_B DATA FIRST_RESID 1 DATA SEQUENCE APITAYSQQT RGLLGCIITS LTGRDKNQVD GEVQVLSTAT QSFLATCVNG DATA SEQUENCE VCWTVYHGAG SKTLAGPKGP ITQMYTNVDQ DLVGWPAPPG ARSMTPCTCG DATA SEQUENCE SSDLYLVTRH ADVIPVRRRG DSRGSLLSPR PVSYLKGSSG GPLLCPSGHV DATA SEQUENCE VGIFRAAVCT RGVAKAVDFI PVESM 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.514 177.584 -0.116 0.000 1.274 1 A CA 0.000 51.985 52.037 -0.087 0.000 0.836 1 A CB 0.000 18.716 19.000 -0.474 0.000 0.831 2 P HA 0.438 nan 4.420 nan 0.000 0.274 2 P C -0.529 176.665 177.300 -0.176 0.000 1.352 2 P CA 0.282 63.318 63.100 -0.106 0.000 0.947 2 P CB -0.036 31.647 31.700 -0.028 0.000 1.437 3 I N 0.367 120.721 120.570 -0.360 0.000 2.404 3 I HA 0.327 4.497 4.170 0.000 0.000 0.293 3 I C 0.697 176.684 176.117 -0.216 0.000 0.992 3 I CA -0.221 60.901 61.300 -0.297 0.000 1.149 3 I CB 1.944 39.696 38.000 -0.413 0.000 1.315 3 I HN -0.110 nan 8.210 nan 0.000 0.446 4 T N 2.393 116.886 114.554 -0.102 0.000 2.883 4 T HA 0.978 5.328 4.350 0.000 0.000 0.284 4 T C -0.622 174.075 174.700 -0.005 0.000 1.041 4 T CA -0.937 61.140 62.100 -0.038 0.000 1.007 4 T CB 2.109 70.982 68.868 0.009 0.000 1.220 4 T HN 0.809 nan 8.240 nan 0.000 0.552 5 A N 0.625 123.474 122.820 0.047 0.000 2.594 5 A HA 0.705 5.025 4.320 0.000 0.000 0.296 5 A C -1.838 175.818 177.584 0.121 0.000 1.061 5 A CA -1.162 50.885 52.037 0.016 0.000 0.689 5 A CB 0.875 19.864 19.000 -0.019 0.000 1.280 5 A HN 1.478 nan 8.150 nan 0.000 0.406 6 Y N -0.290 120.012 120.300 0.004 0.000 2.524 6 Y HA 0.813 5.363 4.550 0.000 0.000 0.347 6 Y C 0.121 176.027 175.900 0.011 0.000 1.005 6 Y CA -0.722 57.386 58.100 0.012 0.000 1.025 6 Y CB 1.117 39.583 38.460 0.009 0.000 1.275 6 Y HN 0.909 nan 8.280 nan 0.000 0.460 7 S N 1.603 117.346 115.700 0.071 0.000 2.672 7 S HA 0.629 5.099 4.470 0.000 0.000 0.276 7 S C -0.839 173.816 174.600 0.091 0.000 1.207 7 S CA -0.946 57.260 58.200 0.010 0.000 1.002 7 S CB 1.526 64.738 63.200 0.019 0.000 0.998 7 S HN 0.750 nan 8.310 nan 0.000 0.542 8 Q N 0.911 120.731 119.800 0.033 0.000 2.294 8 Q HA 0.265 4.605 4.340 0.000 0.000 0.264 8 Q C -1.014 174.995 176.000 0.016 0.000 0.992 8 Q CA -0.297 55.539 55.803 0.054 0.000 0.747 8 Q CB 2.131 30.908 28.738 0.064 0.000 1.262 8 Q HN 0.820 nan 8.270 nan 0.000 0.452 9 Q N 1.219 121.030 119.800 0.019 0.000 2.395 9 Q HA 0.081 4.421 4.340 0.000 0.000 0.271 9 Q C 0.187 176.183 176.000 -0.007 0.000 1.026 9 Q CA 0.913 56.716 55.803 0.001 0.000 0.900 9 Q CB 0.783 29.525 28.738 0.007 0.000 1.266 9 Q HN 0.773 nan 8.270 nan 0.000 0.430 10 T N 0.755 115.295 114.554 -0.023 0.000 3.003 10 T HA 0.400 4.750 4.350 0.000 0.000 0.261 10 T C 0.397 175.080 174.700 -0.028 0.000 1.003 10 T CA -0.372 61.712 62.100 -0.025 0.000 0.917 10 T CB 0.482 69.329 68.868 -0.035 0.000 1.084 10 T HN 0.570 nan 8.240 nan 0.000 0.522 11 R N -0.978 119.505 120.500 -0.028 0.000 2.712 11 R HA 0.619 4.959 4.340 0.000 0.000 0.272 11 R C -0.939 175.346 176.300 -0.024 0.000 1.032 11 R CA -0.641 55.441 56.100 -0.030 0.000 0.874 11 R CB 1.741 32.015 30.300 -0.044 0.000 1.256 11 R HN 0.284 nan 8.270 nan 0.000 0.468 12 G N -0.067 108.720 108.800 -0.021 0.000 3.140 12 G HA2 0.409 4.369 3.960 0.000 0.000 0.271 12 G HA3 0.409 4.369 3.960 0.000 0.000 0.271 12 G C 0.649 175.538 174.900 -0.017 0.000 1.370 12 G CA -0.704 44.387 45.100 -0.016 0.000 1.014 12 G HN 0.372 nan 8.290 nan 0.000 0.541 13 L N -0.266 120.951 121.223 -0.012 0.000 1.994 13 L HA -0.043 4.297 4.340 0.000 0.000 0.208 13 L C 2.729 179.591 176.870 -0.013 0.000 1.071 13 L CA 0.744 55.577 54.840 -0.012 0.000 0.745 13 L CB -0.343 41.713 42.059 -0.005 0.000 0.892 13 L HN 0.294 nan 8.230 nan 0.000 0.431 14 L N 0.352 121.569 121.223 -0.011 0.000 2.261 14 L HA -0.132 4.208 4.340 0.000 0.000 0.216 14 L C 2.254 179.115 176.870 -0.016 0.000 1.114 14 L CA 1.754 56.588 54.840 -0.011 0.000 0.777 14 L CB -1.156 40.898 42.059 -0.008 0.000 0.910 14 L HN 0.308 nan 8.230 nan 0.000 0.440 15 G N -1.949 106.839 108.800 -0.020 0.000 2.551 15 G HA2 -0.196 3.764 3.960 0.000 0.000 0.216 15 G HA3 -0.196 3.764 3.960 0.000 0.000 0.216 15 G C 1.747 176.628 174.900 -0.033 0.000 1.137 15 G CA 0.590 45.675 45.100 -0.025 0.000 0.798 15 G HN 0.477 nan 8.290 nan 0.000 0.536 16 C N 0.257 119.538 119.300 -0.033 0.000 2.576 16 C HA 0.197 4.657 4.460 0.000 0.000 0.281 16 C C 2.728 177.697 174.990 -0.034 0.000 1.292 16 C CA 0.453 59.446 59.018 -0.041 0.000 1.697 16 C CB -0.990 26.724 27.740 -0.043 0.000 2.109 16 C HN 0.410 nan 8.230 nan 0.000 0.497 17 I N 1.364 121.920 120.570 -0.023 0.000 2.103 17 I HA -0.307 3.864 4.170 0.000 0.000 0.241 17 I C 2.409 178.515 176.117 -0.019 0.000 1.036 17 I CA 2.403 63.693 61.300 -0.017 0.000 1.300 17 I CB -0.874 37.120 38.000 -0.010 0.000 1.010 17 I HN 0.412 nan 8.210 nan 0.000 0.406 18 I N 0.310 120.868 120.570 -0.020 0.000 2.208 18 I HA -0.301 3.869 4.170 0.000 0.000 0.245 18 I C 2.538 178.638 176.117 -0.028 0.000 1.097 18 I CA 1.786 63.073 61.300 -0.021 0.000 1.363 18 I CB -0.586 37.403 38.000 -0.020 0.000 1.051 18 I HN 0.319 nan 8.210 nan 0.000 0.413 19 T N -0.563 113.970 114.554 -0.036 0.000 2.812 19 T HA -0.173 4.177 4.350 0.000 0.000 0.264 19 T C 2.083 176.754 174.700 -0.049 0.000 1.042 19 T CA 1.551 63.623 62.100 -0.047 0.000 1.140 19 T CB -0.242 68.590 68.868 -0.061 0.000 0.870 19 T HN 0.342 nan 8.240 nan 0.000 0.445 20 S N 1.154 116.828 115.700 -0.044 0.000 2.378 20 S HA -0.130 4.340 4.470 0.000 0.000 0.229 20 S C 1.955 176.539 174.600 -0.026 0.000 1.052 20 S CA 1.262 59.441 58.200 -0.035 0.000 1.084 20 S CB -0.551 62.636 63.200 -0.022 0.000 0.950 20 S HN 0.446 nan 8.310 nan 0.000 0.440 21 L N 0.624 121.834 121.223 -0.021 0.000 2.217 21 L HA -0.004 4.336 4.340 0.000 0.000 0.211 21 L C 2.860 179.720 176.870 -0.017 0.000 1.107 21 L CA 1.677 56.508 54.840 -0.015 0.000 0.783 21 L CB -1.059 40.993 42.059 -0.012 0.000 0.919 21 L HN 0.603 nan 8.230 nan 0.000 0.442 22 T N -3.765 110.775 114.554 -0.024 0.000 3.039 22 T HA 0.140 4.490 4.350 0.000 0.000 0.250 22 T C 1.509 176.191 174.700 -0.029 0.000 1.052 22 T CA 0.777 62.862 62.100 -0.024 0.000 1.125 22 T CB 0.547 69.400 68.868 -0.025 0.000 0.908 22 T HN 0.395 nan 8.240 nan 0.000 0.473 23 G N 1.907 110.683 108.800 -0.040 0.000 2.136 23 G HA2 -0.246 3.714 3.960 0.000 0.000 0.242 23 G HA3 -0.246 3.714 3.960 0.000 0.000 0.242 23 G C 0.053 174.917 174.900 -0.061 0.000 0.989 23 G CA 0.253 45.322 45.100 -0.051 0.000 0.682 23 G HN 0.921 nan 8.290 nan 0.000 0.522 24 R N 0.219 120.685 120.500 -0.056 0.000 2.451 24 R HA 0.559 4.899 4.340 0.000 0.000 0.307 24 R C -2.161 174.104 176.300 -0.059 0.000 0.965 24 R CA -0.703 55.365 56.100 -0.054 0.000 0.865 24 R CB 1.502 31.779 30.300 -0.039 0.000 1.174 24 R HN 0.059 nan 8.270 nan 0.000 0.455 25 D N 3.564 123.923 120.400 -0.068 0.000 2.502 25 D HA 0.256 4.896 4.640 0.000 0.000 0.249 25 D C -0.328 175.937 176.300 -0.057 0.000 1.092 25 D CA -0.518 53.441 54.000 -0.068 0.000 0.839 25 D CB 1.973 42.719 40.800 -0.090 0.000 1.264 25 D HN 0.621 nan 8.370 nan 0.000 0.511 26 K N 1.735 122.107 120.400 -0.047 0.000 2.353 26 K HA 0.192 4.512 4.320 0.000 0.000 0.195 26 K C 0.551 177.128 176.600 -0.038 0.000 1.031 26 K CA -0.350 55.914 56.287 -0.039 0.000 1.079 26 K CB 0.257 32.739 32.500 -0.031 0.000 0.857 26 K HN 0.390 nan 8.250 nan 0.000 0.535 27 N N 2.863 121.537 118.700 -0.043 0.000 2.292 27 N HA -0.121 4.619 4.740 0.000 0.000 0.242 27 N C -0.295 175.192 175.510 -0.038 0.000 1.243 27 N CA 0.286 53.312 53.050 -0.040 0.000 0.851 27 N CB 0.402 38.860 38.487 -0.048 0.000 1.093 27 N HN 0.175 nan 8.380 nan 0.000 0.450 28 Q N 0.063 119.844 119.800 -0.030 0.000 2.288 28 Q HA 0.423 4.763 4.340 0.000 0.000 0.254 28 Q C -0.847 175.133 176.000 -0.034 0.000 0.932 28 Q CA -0.537 55.248 55.803 -0.029 0.000 0.902 28 Q CB 1.005 29.731 28.738 -0.020 0.000 1.203 28 Q HN 0.148 nan 8.270 nan 0.000 0.415 29 V N 2.459 122.350 119.914 -0.038 0.000 2.539 29 V HA 0.459 4.579 4.120 0.000 0.000 0.292 29 V C -0.481 175.592 176.094 -0.035 0.000 1.045 29 V CA -0.270 62.004 62.300 -0.044 0.000 0.945 29 V CB 1.613 33.405 31.823 -0.051 0.000 0.993 29 V HN 0.956 nan 8.190 nan 0.000 0.464 30 D N 1.222 121.599 120.400 -0.038 0.000 2.615 30 D HA 0.684 5.324 4.640 0.000 0.000 0.267 30 D C -0.290 175.982 176.300 -0.047 0.000 1.236 30 D CA 0.906 54.886 54.000 -0.034 0.000 0.839 30 D CB 2.225 43.009 40.800 -0.025 0.000 1.380 30 D HN 1.026 nan 8.370 nan 0.000 0.433 31 G N 0.883 109.653 108.800 -0.050 0.000 2.619 31 G HA2 -0.103 3.857 3.960 0.000 0.000 0.686 31 G HA3 -0.103 3.857 3.960 0.000 0.000 0.686 31 G C 0.149 175.020 174.900 -0.047 0.000 1.256 31 G CA 0.078 45.136 45.100 -0.070 0.000 0.826 31 G HN 0.424 nan 8.290 nan 0.000 0.619 32 E N -1.381 118.789 120.200 -0.050 0.000 2.230 32 E HA 0.297 4.647 4.350 0.000 0.000 0.192 32 E C 1.141 177.742 176.600 0.002 0.000 0.987 32 E CA 1.215 57.604 56.400 -0.020 0.000 0.841 32 E CB 0.414 30.102 29.700 -0.020 0.000 0.783 32 E HN 0.588 nan 8.360 nan 0.000 0.481 33 V N 1.638 121.542 119.914 -0.017 0.000 2.656 33 V HA 0.290 4.410 4.120 0.000 0.000 0.307 33 V C -0.657 175.425 176.094 -0.020 0.000 1.051 33 V CA -1.009 61.294 62.300 0.004 0.000 0.893 33 V CB 1.933 33.753 31.823 -0.005 0.000 0.999 33 V HN -0.030 nan 8.190 nan 0.000 0.426 34 Q N 2.538 122.333 119.800 -0.008 0.000 2.309 34 Q HA 0.591 4.931 4.340 0.000 0.000 0.264 34 Q C -0.818 175.141 176.000 -0.069 0.000 1.008 34 Q CA -0.730 55.044 55.803 -0.049 0.000 0.853 34 Q CB 2.619 31.321 28.738 -0.060 0.000 1.314 34 Q HN 0.527 nan 8.270 nan 0.000 0.448 35 V N 3.493 123.347 119.914 -0.099 0.000 2.408 35 V HA 0.333 4.453 4.120 0.000 0.000 0.267 35 V C 0.186 176.159 176.094 -0.202 0.000 1.047 35 V CA -0.337 61.883 62.300 -0.133 0.000 0.937 35 V CB 0.256 32.015 31.823 -0.106 0.000 0.999 35 V HN 0.509 nan 8.190 nan 0.000 0.472 36 L N 4.714 125.739 121.223 -0.331 0.000 2.346 36 L HA 0.790 5.130 4.340 0.000 0.000 0.274 36 L C 0.091 176.609 176.870 -0.586 0.000 1.007 36 L CA -0.195 54.347 54.840 -0.498 0.000 0.818 36 L CB 2.174 43.779 42.059 -0.756 0.000 1.284 36 L HN 0.763 nan 8.230 nan 0.000 0.424 37 S N 0.709 116.170 115.700 -0.397 0.000 2.569 37 S HA 0.836 5.306 4.470 0.000 0.000 0.280 37 S C -0.432 174.091 174.600 -0.130 0.000 1.111 37 S CA -0.238 57.806 58.200 -0.261 0.000 0.887 37 S CB 2.247 65.370 63.200 -0.128 0.000 1.095 37 S HN 0.738 nan 8.310 nan 0.000 0.476 38 T N -0.399 114.167 114.554 0.021 0.000 2.735 38 T HA 0.780 5.130 4.350 0.000 0.000 0.262 38 T C 1.568 176.296 174.700 0.048 0.000 0.955 38 T CA -0.218 61.923 62.100 0.067 0.000 1.022 38 T CB 0.379 69.342 68.868 0.159 0.000 1.455 38 T HN 1.119 nan 8.240 nan 0.000 0.583 39 A N 0.682 123.530 122.820 0.047 0.000 1.877 39 A HA 0.020 4.340 4.320 0.000 0.000 0.216 39 A C 2.469 180.079 177.584 0.043 0.000 1.186 39 A CA 2.482 54.539 52.037 0.034 0.000 0.620 39 A CB -1.750 17.267 19.000 0.028 0.000 0.822 39 A HN 1.052 nan 8.150 nan 0.000 0.443 40 T N -3.196 111.393 114.554 0.057 0.000 3.044 40 T HA 0.193 4.543 4.350 0.000 0.000 0.255 40 T C 0.785 175.535 174.700 0.083 0.000 1.073 40 T CA 0.376 62.511 62.100 0.058 0.000 1.125 40 T CB -0.030 68.867 68.868 0.047 0.000 0.908 40 T HN 0.521 nan 8.240 nan 0.000 0.480 41 Q N 0.407 120.286 119.800 0.131 0.000 2.451 41 Q HA 0.720 5.060 4.340 0.000 0.000 0.281 41 Q C -1.464 174.676 176.000 0.234 0.000 1.099 41 Q CA -0.779 55.145 55.803 0.202 0.000 0.806 41 Q CB 2.575 31.468 28.738 0.258 0.000 1.419 41 Q HN 0.135 nan 8.270 nan 0.000 0.427 42 S N 0.967 116.813 115.700 0.244 0.000 2.548 42 S HA 0.891 5.361 4.470 0.000 0.000 0.286 42 S C -1.176 173.588 174.600 0.273 0.000 1.098 42 S CA -0.596 57.687 58.200 0.137 0.000 0.930 42 S CB 0.952 64.171 63.200 0.032 0.000 1.070 42 S HN 0.569 nan 8.310 nan 0.000 0.480 43 F N -0.482 119.471 119.950 0.006 0.000 3.122 43 F HA 0.728 5.255 4.527 0.000 0.000 0.325 43 F C -2.399 173.414 175.800 0.021 0.000 1.162 43 F CA -1.424 56.584 58.000 0.013 0.000 0.876 43 F CB 0.661 39.660 39.000 -0.001 0.000 1.429 43 F HN 0.403 nan 8.300 nan 0.000 0.484 44 L N 1.323 122.691 121.223 0.241 0.000 2.354 44 L HA 0.933 5.273 4.340 0.000 0.000 0.264 44 L C -0.782 176.221 176.870 0.221 0.000 1.008 44 L CA -1.271 53.646 54.840 0.128 0.000 0.819 44 L CB 2.045 44.175 42.059 0.118 0.000 1.339 44 L HN 1.034 nan 8.230 nan 0.000 0.420 45 A N 0.615 123.535 122.820 0.166 0.000 2.386 45 A HA 0.800 5.120 4.320 0.000 0.000 0.311 45 A C -0.700 176.993 177.584 0.182 0.000 1.068 45 A CA -0.445 51.734 52.037 0.237 0.000 0.743 45 A CB 1.661 20.851 19.000 0.317 0.000 1.258 45 A HN 0.584 nan 8.150 nan 0.000 0.429 46 T N 1.608 116.296 114.554 0.224 0.000 2.767 46 T HA 0.401 4.751 4.350 0.000 0.000 0.284 46 T C -0.247 174.592 174.700 0.232 0.000 0.973 46 T CA -0.134 62.078 62.100 0.187 0.000 0.996 46 T CB 0.255 69.228 68.868 0.175 0.000 0.927 46 T HN 0.675 nan 8.240 nan 0.000 0.456 47 C N 4.067 123.461 119.300 0.157 0.000 2.394 47 C HA 0.592 5.052 4.460 0.000 0.000 0.362 47 C C 0.385 175.482 174.990 0.179 0.000 1.268 47 C CA -0.912 58.198 59.018 0.153 0.000 1.828 47 C CB -1.107 26.677 27.740 0.073 0.000 2.442 47 C HN 0.661 nan 8.230 nan 0.000 0.549 48 V N 4.882 124.972 119.914 0.293 0.000 2.419 48 V HA 0.424 4.544 4.120 0.000 0.000 0.287 48 V C -0.271 175.979 176.094 0.261 0.000 1.017 48 V CA -0.394 62.058 62.300 0.255 0.000 0.844 48 V CB 1.025 33.002 31.823 0.256 0.000 1.011 48 V HN 0.926 nan 8.190 nan 0.000 0.429 49 N N 3.810 122.590 118.700 0.134 0.000 2.783 49 N HA -0.178 4.562 4.740 0.000 0.000 0.247 49 N C 1.153 176.717 175.510 0.090 0.000 1.089 49 N CA 1.687 54.801 53.050 0.106 0.000 0.690 49 N CB -1.160 37.406 38.487 0.131 0.000 0.991 49 N HN 1.585 nan 8.380 nan 0.000 0.552 50 G N -2.889 105.946 108.800 0.058 0.000 2.205 50 G HA2 -0.320 3.640 3.960 0.000 0.000 0.261 50 G HA3 -0.320 3.640 3.960 0.000 0.000 0.261 50 G C 0.030 174.915 174.900 -0.025 0.000 0.980 50 G CA 0.486 45.598 45.100 0.019 0.000 0.632 50 G HN 0.573 nan 8.290 nan 0.000 0.533 51 V N 0.724 120.608 119.914 -0.050 0.000 2.513 51 V HA 0.528 4.648 4.120 0.000 0.000 0.299 51 V C 0.623 176.532 176.094 -0.309 0.000 1.035 51 V CA -0.716 61.389 62.300 -0.325 0.000 0.889 51 V CB 1.820 33.206 31.823 -0.728 0.000 0.988 51 V HN 0.362 nan 8.190 nan 0.000 0.440 52 C N 4.570 123.742 119.300 -0.213 0.000 2.325 52 C HA 0.432 4.892 4.460 0.000 0.000 0.347 52 C C -0.299 174.661 174.990 -0.051 0.000 1.263 52 C CA -0.840 58.187 59.018 0.014 0.000 1.806 52 C CB -0.757 27.121 27.740 0.230 0.000 2.405 52 C HN 0.872 nan 8.230 nan 0.000 0.537 53 W N 2.651 124.028 121.300 0.129 0.000 2.475 53 W HA 0.568 5.228 4.660 0.000 0.000 0.317 53 W C 0.573 177.141 176.519 0.082 0.000 1.046 53 W CA -0.069 57.304 57.345 0.047 0.000 1.215 53 W CB 1.657 31.126 29.460 0.014 0.000 1.335 53 W HN 0.621 nan 8.180 nan 0.000 0.471 54 T N 1.031 115.730 114.554 0.242 0.000 2.626 54 T HA 0.567 4.917 4.350 0.000 0.000 0.279 54 T C -0.890 173.845 174.700 0.059 0.000 0.983 54 T CA -0.640 61.581 62.100 0.202 0.000 1.059 54 T CB 0.564 69.647 68.868 0.358 0.000 1.396 54 T HN 0.255 nan 8.240 nan 0.000 0.519 55 V N 1.846 121.707 119.914 -0.088 0.000 2.546 55 V HA 0.461 4.581 4.120 0.000 0.000 0.284 55 V C 0.996 176.886 176.094 -0.341 0.000 1.050 55 V CA -0.459 61.670 62.300 -0.284 0.000 0.981 55 V CB 0.572 31.981 31.823 -0.690 0.000 0.990 55 V HN 0.907 nan 8.190 nan 0.000 0.474 56 Y N 4.706 124.849 120.300 -0.261 0.000 2.145 56 Y HA -0.225 4.325 4.550 0.000 0.000 0.286 56 Y C 2.614 178.376 175.900 -0.230 0.000 1.145 56 Y CA 2.557 60.538 58.100 -0.198 0.000 1.148 56 Y CB -0.333 38.070 38.460 -0.095 0.000 0.981 56 Y HN 0.922 nan 8.280 nan 0.000 0.507 57 H N -2.403 116.599 119.070 -0.112 0.000 2.541 57 H HA 0.013 4.569 4.556 0.000 0.000 0.289 57 H C 1.871 176.971 175.328 -0.380 0.000 1.054 57 H CA 1.095 57.019 56.048 -0.207 0.000 1.250 57 H CB -0.591 29.103 29.762 -0.114 0.000 1.369 57 H HN 0.489 nan 8.280 nan 0.000 0.578 58 G N 0.128 108.435 108.800 -0.821 0.000 2.742 58 G HA2 0.196 4.156 3.960 0.000 0.000 0.204 58 G HA3 0.196 4.156 3.960 0.000 0.000 0.204 58 G C 1.793 176.079 174.900 -1.023 0.000 1.126 58 G CA 0.422 44.828 45.100 -1.156 0.000 0.829 58 G HN 0.533 nan 8.290 nan 0.000 0.574 59 A N -0.071 122.308 122.820 -0.736 0.000 2.081 59 A HA 0.509 4.829 4.320 0.000 0.000 0.214 59 A C 1.906 179.364 177.584 -0.210 0.000 1.158 59 A CA 1.508 53.460 52.037 -0.142 0.000 0.724 59 A CB -0.685 18.370 19.000 0.093 0.000 0.826 59 A HN 1.681 nan 8.150 nan 0.000 0.463 60 G N -0.179 108.267 108.800 -0.590 0.000 2.566 60 G HA2 -0.292 3.668 3.960 0.000 0.000 0.280 60 G HA3 -0.292 3.668 3.960 0.000 0.000 0.280 60 G C 0.838 175.549 174.900 -0.314 0.000 1.225 60 G CA 1.275 45.961 45.100 -0.690 0.000 0.966 60 G HN 1.626 nan 8.290 nan 0.000 0.560 61 S N -0.070 115.605 115.700 -0.042 0.000 2.602 61 S HA 0.425 4.895 4.470 0.000 0.000 0.240 61 S C 0.666 175.331 174.600 0.109 0.000 0.992 61 S CA 0.617 58.871 58.200 0.090 0.000 0.971 61 S CB 0.241 63.521 63.200 0.134 0.000 0.855 61 S HN 0.794 nan 8.310 nan 0.000 0.481 62 K N 2.394 122.874 120.400 0.134 0.000 2.230 62 K HA 0.277 4.597 4.320 0.000 0.000 0.253 62 K C 0.651 177.462 176.600 0.351 0.000 1.008 62 K CA 0.133 56.535 56.287 0.192 0.000 0.910 62 K CB 0.120 32.723 32.500 0.173 0.000 0.994 62 K HN 0.419 nan 8.250 nan 0.000 0.495 63 T N -1.073 113.621 114.554 0.234 0.000 2.828 63 T HA 0.304 4.654 4.350 0.000 0.000 0.290 63 T C -0.254 174.418 174.700 -0.047 0.000 1.019 63 T CA -0.970 61.238 62.100 0.180 0.000 1.031 63 T CB 0.633 69.535 68.868 0.057 0.000 1.001 63 T HN 0.322 nan 8.240 nan 0.000 0.531 64 L N 2.041 122.994 121.223 -0.451 0.000 2.282 64 L HA 0.691 5.031 4.340 0.000 0.000 0.288 64 L C 0.355 176.991 176.870 -0.390 0.000 1.033 64 L CA -0.564 53.816 54.840 -0.766 0.000 0.807 64 L CB 0.361 41.478 42.059 -1.570 0.000 1.209 64 L HN 1.027 nan 8.230 nan 0.000 0.423 65 A N 3.513 126.162 122.820 -0.285 0.000 2.520 65 A HA 0.600 4.920 4.320 0.000 0.000 0.235 65 A C 0.459 177.930 177.584 -0.188 0.000 1.065 65 A CA 0.641 52.568 52.037 -0.184 0.000 0.764 65 A CB -0.344 18.569 19.000 -0.145 0.000 1.002 65 A HN 1.123 nan 8.150 nan 0.000 0.502 66 G N 0.142 108.861 108.800 -0.134 0.000 2.608 66 G HA2 0.584 4.544 3.960 0.000 0.000 0.291 66 G HA3 0.584 4.544 3.960 0.000 0.000 0.291 66 G C -2.569 172.283 174.900 -0.079 0.000 1.425 66 G CA -0.184 44.846 45.100 -0.117 0.000 0.787 66 G HN 0.332 nan 8.290 nan 0.000 0.484 67 P HA 0.087 nan 4.420 nan 0.000 0.224 67 P C 0.862 178.139 177.300 -0.039 0.000 1.157 67 P CA 0.841 63.911 63.100 -0.049 0.000 0.799 67 P CB 0.425 32.099 31.700 -0.043 0.000 0.809 68 K N -0.018 120.359 120.400 -0.038 0.000 2.446 68 K HA 0.424 4.744 4.320 0.000 0.000 0.203 68 K C 0.773 177.355 176.600 -0.030 0.000 1.027 68 K CA 0.241 56.511 56.287 -0.029 0.000 1.166 68 K CB -0.246 32.240 32.500 -0.023 0.000 0.869 68 K HN 0.209 nan 8.250 nan 0.000 0.504 69 G N 0.837 109.613 108.800 -0.039 0.000 2.655 69 G HA2 -0.156 3.804 3.960 0.000 0.000 0.680 69 G HA3 -0.156 3.804 3.960 0.000 0.000 0.680 69 G C -2.884 171.986 174.900 -0.049 0.000 1.302 69 G CA -1.297 43.780 45.100 -0.038 0.000 0.872 69 G HN -0.044 nan 8.290 nan 0.000 0.540 70 P HA 0.453 nan 4.420 nan 0.000 0.268 70 P C 0.044 177.318 177.300 -0.044 0.000 1.205 70 P CA -0.080 62.985 63.100 -0.058 0.000 0.771 70 P CB 0.440 32.120 31.700 -0.034 0.000 0.858 71 I N 1.713 122.236 120.570 -0.078 0.000 2.336 71 I HA 0.189 4.359 4.170 0.000 0.000 0.292 71 I C 0.684 176.874 176.117 0.121 0.000 0.991 71 I CA -0.412 60.878 61.300 -0.017 0.000 1.227 71 I CB 1.035 38.983 38.000 -0.086 0.000 1.366 71 I HN 0.165 nan 8.210 nan 0.000 0.466 72 T N 5.906 120.549 114.554 0.149 0.000 2.901 72 T HA 0.101 4.452 4.350 0.000 0.000 0.301 72 T C 0.141 175.013 174.700 0.288 0.000 1.012 72 T CA -0.439 61.776 62.100 0.191 0.000 1.135 72 T CB 0.398 69.326 68.868 0.100 0.000 0.936 72 T HN 0.494 nan 8.240 nan 0.000 0.539 73 Q N 2.190 122.134 119.800 0.239 0.000 2.315 73 Q HA 0.051 4.391 4.340 0.000 0.000 0.289 73 Q C 1.124 177.115 176.000 -0.014 0.000 1.044 73 Q CA 0.007 55.787 55.803 -0.038 0.000 0.920 73 Q CB 0.344 28.943 28.738 -0.232 0.000 1.214 73 Q HN 0.702 nan 8.270 nan 0.000 0.392 74 M N 0.786 120.357 119.600 -0.048 0.000 2.441 74 M HA 0.212 4.692 4.480 0.000 0.000 0.244 74 M C -0.668 175.661 176.300 0.049 0.000 1.122 74 M CA 0.709 56.004 55.300 -0.007 0.000 1.041 74 M CB 0.522 33.108 32.600 -0.022 0.000 1.438 74 M HN 0.485 nan 8.290 nan 0.000 0.484 75 Y N -0.192 120.004 120.300 -0.174 0.000 2.441 75 Y HA 0.619 5.169 4.550 0.000 0.000 0.334 75 Y C -1.669 174.172 175.900 -0.097 0.000 1.061 75 Y CA -0.694 57.351 58.100 -0.091 0.000 1.032 75 Y CB 1.938 40.388 38.460 -0.017 0.000 1.266 75 Y HN 0.054 nan 8.280 nan 0.000 0.441 76 T N 5.645 119.946 114.554 -0.423 0.000 3.187 76 T HA 0.252 4.602 4.350 0.000 0.000 0.328 76 T C -1.134 173.316 174.700 -0.416 0.000 0.951 76 T CA -0.730 61.212 62.100 -0.264 0.000 1.049 76 T CB 0.254 69.031 68.868 -0.152 0.000 1.015 76 T HN 0.671 nan 8.240 nan 0.000 0.461 77 N N 2.895 121.386 118.700 -0.349 0.000 2.752 77 N HA 0.266 5.006 4.740 0.000 0.000 0.260 77 N C 1.323 176.669 175.510 -0.274 0.000 1.562 77 N CA -0.252 52.598 53.050 -0.333 0.000 0.788 77 N CB 0.540 38.888 38.487 -0.231 0.000 1.192 77 N HN 0.222 nan 8.380 nan 0.000 0.503 78 V N 0.587 120.202 119.914 -0.498 0.000 2.313 78 V HA -0.330 3.790 4.120 0.000 0.000 0.253 78 V C 1.677 177.590 176.094 -0.301 0.000 1.070 78 V CA 1.823 63.725 62.300 -0.664 0.000 1.057 78 V CB -0.346 31.039 31.823 -0.729 0.000 0.653 78 V HN 0.611 nan 8.190 nan 0.000 0.450 79 D N -0.031 120.246 120.400 -0.205 0.000 2.078 79 D HA -0.205 4.435 4.640 0.000 0.000 0.193 79 D C 2.358 178.614 176.300 -0.073 0.000 0.990 79 D CA 1.899 55.828 54.000 -0.117 0.000 0.827 79 D CB -0.409 40.334 40.800 -0.095 0.000 0.975 79 D HN 0.787 nan 8.370 nan 0.000 0.451 80 Q N 0.427 120.193 119.800 -0.057 0.000 2.436 80 Q HA -0.128 4.212 4.340 0.000 0.000 0.209 80 Q C 0.019 176.027 176.000 0.014 0.000 0.965 80 Q CA 1.310 57.105 55.803 -0.013 0.000 0.910 80 Q CB 0.128 28.878 28.738 0.019 0.000 0.980 80 Q HN 0.002 nan 8.270 nan 0.000 0.491 81 D N -1.127 119.279 120.400 0.009 0.000 2.981 81 D HA -0.183 4.457 4.640 0.000 0.000 0.223 81 D C -1.398 174.969 176.300 0.112 0.000 1.151 81 D CA 0.805 54.859 54.000 0.090 0.000 0.827 81 D CB -1.175 39.703 40.800 0.130 0.000 1.101 81 D HN 0.426 nan 8.370 nan 0.000 0.426 82 L N 0.207 121.505 121.223 0.125 0.000 2.341 82 L HA 0.754 5.094 4.340 0.000 0.000 0.278 82 L C -0.469 176.572 176.870 0.284 0.000 1.005 82 L CA -0.699 54.269 54.840 0.213 0.000 0.818 82 L CB 1.875 44.077 42.059 0.238 0.000 1.259 82 L HN 0.084 nan 8.230 nan 0.000 0.418 83 V N 1.294 121.335 119.914 0.212 0.000 3.102 83 V HA 1.085 5.205 4.120 0.000 0.000 0.312 83 V C -0.486 175.536 176.094 -0.119 0.000 1.135 83 V CA -0.001 62.332 62.300 0.056 0.000 1.022 83 V CB 1.722 33.395 31.823 -0.249 0.000 1.056 83 V HN 1.024 nan 8.190 nan 0.000 0.436 84 G N 1.650 110.177 108.800 -0.455 0.000 2.739 84 G HA2 0.573 4.533 3.960 0.000 0.000 0.292 84 G HA3 0.573 4.533 3.960 0.000 0.000 0.292 84 G C -1.496 173.011 174.900 -0.656 0.000 1.444 84 G CA -0.518 44.097 45.100 -0.809 0.000 1.144 84 G HN 0.753 nan 8.290 nan 0.000 0.550 85 W N 2.258 123.391 121.300 -0.278 0.000 2.551 85 W HA 0.389 5.049 4.660 -0.000 0.000 0.330 85 W C -2.067 174.309 176.519 -0.238 0.000 1.063 85 W CA -2.467 54.764 57.345 -0.192 0.000 1.222 85 W CB 1.898 31.292 29.460 -0.110 0.000 1.349 85 W HN 0.318 nan 8.180 nan 0.000 0.536 86 P HA -0.011 nan 4.420 nan 0.000 0.261 86 P C -0.136 177.171 177.300 0.011 0.000 1.173 86 P CA 0.559 63.654 63.100 -0.008 0.000 0.760 86 P CB 0.418 32.123 31.700 0.008 0.000 0.783 87 A N 5.797 128.607 122.820 -0.017 0.000 2.401 87 A HA 0.427 4.747 4.320 0.000 0.000 0.259 87 A C -1.889 175.683 177.584 -0.020 0.000 1.103 87 A CA -1.296 50.735 52.037 -0.010 0.000 0.789 87 A CB -1.216 17.779 19.000 -0.008 0.000 1.035 87 A HN 0.412 nan 8.150 nan 0.000 0.491 88 P HA 0.125 nan 4.420 nan 0.000 0.267 88 P C -2.421 174.860 177.300 -0.032 0.000 1.201 88 P CA -0.378 62.694 63.100 -0.047 0.000 0.775 88 P CB -0.180 31.479 31.700 -0.069 0.000 0.854 89 P HA 0.114 nan 4.420 nan 0.000 0.266 89 P C 0.821 178.107 177.300 -0.024 0.000 1.215 89 P CA 0.737 63.823 63.100 -0.022 0.000 0.763 89 P CB 0.404 32.092 31.700 -0.020 0.000 0.806 90 G N 2.354 111.142 108.800 -0.020 0.000 3.031 90 G HA2 -0.084 3.876 3.960 0.000 0.000 0.198 90 G HA3 -0.084 3.876 3.960 0.000 0.000 0.198 90 G C 0.308 175.195 174.900 -0.021 0.000 1.242 90 G CA -0.015 45.072 45.100 -0.021 0.000 0.878 90 G HN 0.783 nan 8.290 nan 0.000 0.493 91 A N 1.269 124.076 122.820 -0.022 0.000 2.561 91 A HA 0.500 4.820 4.320 0.000 0.000 0.234 91 A C 0.705 178.282 177.584 -0.012 0.000 1.055 91 A CA 0.689 52.715 52.037 -0.018 0.000 0.756 91 A CB -0.029 18.965 19.000 -0.010 0.000 0.986 91 A HN 0.570 nan 8.150 nan 0.000 0.505 92 R N 2.542 123.034 120.500 -0.013 0.000 2.248 92 R HA 0.219 4.559 4.340 0.000 0.000 0.337 92 R C 0.108 176.406 176.300 -0.004 0.000 1.106 92 R CA -0.021 56.072 56.100 -0.012 0.000 0.959 92 R CB 0.701 30.988 30.300 -0.021 0.000 1.075 92 R HN 0.668 nan 8.270 nan 0.000 0.480 93 S N 3.507 119.209 115.700 0.002 0.000 2.549 93 S HA 0.208 4.678 4.470 0.000 0.000 0.283 93 S C 0.380 174.978 174.600 -0.004 0.000 1.320 93 S CA -0.012 58.196 58.200 0.014 0.000 1.058 93 S CB 0.428 63.639 63.200 0.018 0.000 0.882 93 S HN 0.422 nan 8.310 nan 0.000 0.498 94 M N 2.234 121.837 119.600 0.004 0.000 2.872 94 M HA 0.431 4.911 4.480 0.000 0.000 0.290 94 M C -0.011 176.257 176.300 -0.053 0.000 1.180 94 M CA -0.732 54.544 55.300 -0.041 0.000 0.839 94 M CB 1.847 34.432 32.600 -0.024 0.000 1.667 94 M HN 0.615 nan 8.290 nan 0.000 0.512 95 T N 0.983 115.457 114.554 -0.133 0.000 2.893 95 T HA 0.554 4.904 4.350 0.000 0.000 0.293 95 T C -2.735 171.938 174.700 -0.046 0.000 1.027 95 T CA -1.768 60.264 62.100 -0.113 0.000 0.988 95 T CB 1.757 70.513 68.868 -0.188 0.000 1.043 95 T HN 0.194 nan 8.240 nan 0.000 0.461 96 P HA 0.164 nan 4.420 nan 0.000 0.266 96 P C -0.237 177.134 177.300 0.118 0.000 1.195 96 P CA -0.452 62.672 63.100 0.040 0.000 0.768 96 P CB 0.201 31.908 31.700 0.012 0.000 0.838 97 C N 3.680 123.045 119.300 0.108 0.000 2.629 97 C HA 0.246 4.706 4.460 0.000 0.000 0.410 97 C C 1.639 176.666 174.990 0.063 0.000 1.339 97 C CA 0.776 59.863 59.018 0.115 0.000 1.810 97 C CB -1.372 26.409 27.740 0.069 0.000 2.549 97 C HN 0.770 nan 8.230 nan 0.000 0.589 98 T N 1.159 115.739 114.554 0.043 0.000 3.040 98 T HA 0.007 4.357 4.350 0.000 0.000 0.266 98 T C 1.458 176.149 174.700 -0.015 0.000 1.005 98 T CA 0.599 62.709 62.100 0.016 0.000 0.906 98 T CB -0.699 68.185 68.868 0.027 0.000 1.082 98 T HN 0.965 nan 8.240 nan 0.000 0.531 99 C N 1.115 120.388 119.300 -0.046 0.000 2.450 99 C HA 0.577 5.037 4.460 0.000 0.000 0.279 99 C C 2.506 177.482 174.990 -0.025 0.000 1.335 99 C CA 0.513 59.502 59.018 -0.049 0.000 1.749 99 C CB -1.275 26.418 27.740 -0.078 0.000 1.963 99 C HN 0.912 nan 8.230 nan 0.000 0.501 100 G N 0.178 108.970 108.800 -0.013 0.000 2.179 100 G HA2 -0.181 3.779 3.960 0.000 0.000 0.220 100 G HA3 -0.181 3.779 3.960 0.000 0.000 0.220 100 G C 0.267 175.164 174.900 -0.005 0.000 0.990 100 G CA 0.431 45.530 45.100 -0.003 0.000 0.646 100 G HN 0.915 nan 8.290 nan 0.000 0.517 101 S N -0.011 115.680 115.700 -0.016 0.000 2.558 101 S HA 0.452 4.922 4.470 0.000 0.000 0.288 101 S C 1.555 176.142 174.600 -0.023 0.000 1.318 101 S CA 0.902 59.089 58.200 -0.022 0.000 1.056 101 S CB 1.208 64.390 63.200 -0.030 0.000 0.853 101 S HN 0.576 nan 8.310 nan 0.000 0.505 102 S N 1.889 117.573 115.700 -0.027 0.000 2.528 102 S HA 0.081 4.551 4.470 0.000 0.000 0.219 102 S C -0.153 174.402 174.600 -0.076 0.000 0.985 102 S CA 0.011 58.191 58.200 -0.032 0.000 0.914 102 S CB -0.094 63.093 63.200 -0.021 0.000 0.776 102 S HN 0.717 nan 8.310 nan 0.000 0.526 103 D N 2.313 122.653 120.400 -0.099 0.000 2.428 103 D HA 0.302 4.942 4.640 0.000 0.000 0.221 103 D C -0.418 175.718 176.300 -0.273 0.000 1.123 103 D CA 0.061 53.956 54.000 -0.175 0.000 0.869 103 D CB 0.937 41.647 40.800 -0.150 0.000 1.032 103 D HN 0.312 nan 8.370 nan 0.000 0.506 104 L N 1.558 122.573 121.223 -0.347 0.000 2.313 104 L HA 0.511 4.851 4.340 0.000 0.000 0.268 104 L C -0.763 175.755 176.870 -0.587 0.000 1.010 104 L CA -1.141 53.489 54.840 -0.349 0.000 0.814 104 L CB 1.164 43.067 42.059 -0.260 0.000 1.304 104 L HN 0.215 nan 8.230 nan 0.000 0.441 105 Y N 0.931 121.184 120.300 -0.078 0.000 2.409 105 Y HA 0.475 5.025 4.550 -0.000 0.000 0.343 105 Y C -0.391 175.457 175.900 -0.087 0.000 0.973 105 Y CA -0.723 57.340 58.100 -0.063 0.000 1.064 105 Y CB 2.049 40.488 38.460 -0.034 0.000 1.207 105 Y HN 0.250 nan 8.280 nan 0.000 0.452 106 L N 3.999 125.255 121.223 0.055 0.000 2.275 106 L HA 0.678 5.018 4.340 0.000 0.000 0.288 106 L C -1.094 175.789 176.870 0.023 0.000 1.046 106 L CA -0.606 54.219 54.840 -0.026 0.000 0.805 106 L CB 1.023 42.999 42.059 -0.137 0.000 1.193 106 L HN 0.433 nan 8.230 nan 0.000 0.426 107 V N 4.694 124.616 119.914 0.013 0.000 2.370 107 V HA 0.479 4.599 4.120 0.000 0.000 0.279 107 V C 0.660 176.746 176.094 -0.013 0.000 1.029 107 V CA -0.187 62.122 62.300 0.014 0.000 0.870 107 V CB 1.169 32.999 31.823 0.012 0.000 0.984 107 V HN 0.975 nan 8.190 nan 0.000 0.451 108 T N 2.239 116.781 114.554 -0.020 0.000 2.852 108 T HA 0.304 4.654 4.350 0.000 0.000 0.281 108 T C 1.199 175.816 174.700 -0.138 0.000 0.993 108 T CA -0.430 61.611 62.100 -0.098 0.000 0.933 108 T CB 1.093 69.866 68.868 -0.157 0.000 1.187 108 T HN 0.525 nan 8.240 nan 0.000 0.559 109 R N -0.339 119.989 120.500 -0.286 0.000 2.096 109 R HA -0.120 4.220 4.340 0.000 0.000 0.235 109 R C 1.660 177.729 176.300 -0.385 0.000 1.127 109 R CA 1.325 57.218 56.100 -0.346 0.000 0.968 109 R CB -0.497 29.560 30.300 -0.406 0.000 0.861 109 R HN 0.733 nan 8.270 nan 0.000 0.440 110 H N -0.166 118.890 119.070 -0.024 0.000 2.556 110 H HA 0.163 4.719 4.556 0.000 0.000 0.273 110 H C 0.776 176.132 175.328 0.047 0.000 1.030 110 H CA 0.702 56.764 56.048 0.024 0.000 1.156 110 H CB 0.151 29.955 29.762 0.070 0.000 1.326 110 H HN 0.360 nan 8.280 nan 0.000 0.609 111 A N 1.185 124.041 122.820 0.061 0.000 2.822 111 A HA -0.203 4.117 4.320 0.000 0.000 0.287 111 A C -0.296 177.352 177.584 0.107 0.000 1.479 111 A CA 0.773 52.845 52.037 0.059 0.000 0.779 111 A CB -1.735 17.292 19.000 0.045 0.000 1.022 111 A HN 0.396 nan 8.150 nan 0.000 0.532 112 D N -0.757 119.737 120.400 0.157 0.000 2.253 112 D HA 0.515 5.155 4.640 0.000 0.000 0.249 112 D C -0.032 176.345 176.300 0.128 0.000 1.049 112 D CA -0.002 54.105 54.000 0.179 0.000 0.929 112 D CB 1.728 42.730 40.800 0.336 0.000 1.176 112 D HN 0.229 nan 8.370 nan 0.000 0.437 113 V N 3.453 123.427 119.914 0.100 0.000 2.325 113 V HA 0.303 4.423 4.120 0.000 0.000 0.280 113 V C 0.171 176.353 176.094 0.146 0.000 1.016 113 V CA -0.725 61.626 62.300 0.084 0.000 0.818 113 V CB 0.961 32.777 31.823 -0.011 0.000 1.019 113 V HN 0.381 nan 8.190 nan 0.000 0.434 114 I N 3.822 124.493 120.570 0.169 0.000 2.433 114 I HA 0.712 4.882 4.170 0.000 0.000 0.292 114 I C -2.613 173.574 176.117 0.118 0.000 1.001 114 I CA -2.678 58.704 61.300 0.138 0.000 1.119 114 I CB 2.806 40.865 38.000 0.099 0.000 1.289 114 I HN 0.303 nan 8.210 nan 0.000 0.438 115 P HA 0.112 nan 4.420 nan 0.000 0.267 115 P C -0.774 176.454 177.300 -0.119 0.000 1.205 115 P CA -0.013 63.025 63.100 -0.104 0.000 0.765 115 P CB 1.368 33.022 31.700 -0.077 0.000 0.828 116 V N 4.782 124.577 119.914 -0.198 0.000 2.577 116 V HA 0.372 4.492 4.120 0.000 0.000 0.303 116 V C 0.437 176.442 176.094 -0.149 0.000 1.042 116 V CA -0.755 61.457 62.300 -0.147 0.000 0.872 116 V CB 2.202 33.925 31.823 -0.166 0.000 0.998 116 V HN 0.477 nan 8.190 nan 0.000 0.423 117 R N 3.942 124.393 120.500 -0.082 0.000 2.229 117 R HA 0.448 4.788 4.340 0.000 0.000 0.328 117 R C 0.088 176.375 176.300 -0.021 0.000 1.009 117 R CA -0.698 55.364 56.100 -0.064 0.000 0.864 117 R CB 0.783 31.058 30.300 -0.041 0.000 1.085 117 R HN 0.749 nan 8.270 nan 0.000 0.453 118 R N 3.545 124.033 120.500 -0.021 0.000 2.370 118 R HA -0.010 4.330 4.340 0.000 0.000 0.309 118 R C 0.321 176.664 176.300 0.073 0.000 1.059 118 R CA 0.099 56.233 56.100 0.056 0.000 0.981 118 R CB 0.615 30.955 30.300 0.066 0.000 0.972 118 R HN 0.609 nan 8.270 nan 0.000 0.437 119 R N 2.289 122.854 120.500 0.108 0.000 2.103 119 R HA 0.283 4.623 4.340 0.000 0.000 0.212 119 R C 0.562 176.899 176.300 0.062 0.000 1.107 119 R CA 1.152 57.293 56.100 0.070 0.000 1.025 119 R CB 0.514 30.851 30.300 0.062 0.000 0.929 119 R HN 0.801 nan 8.270 nan 0.000 0.456 120 G N -0.949 107.897 108.800 0.076 0.000 3.166 120 G HA2 0.081 4.041 3.960 0.000 0.000 0.267 120 G HA3 0.081 4.041 3.960 0.000 0.000 0.267 120 G C -0.481 174.422 174.900 0.005 0.000 1.256 120 G CA 0.211 45.325 45.100 0.024 0.000 0.859 120 G HN 0.163 nan 8.290 nan 0.000 0.590 121 D N -1.192 119.167 120.400 -0.068 0.000 2.178 121 D HA -0.095 4.545 4.640 0.000 0.000 0.202 121 D C 1.497 177.574 176.300 -0.371 0.000 0.974 121 D CA 1.782 55.712 54.000 -0.117 0.000 0.841 121 D CB -0.023 40.714 40.800 -0.106 0.000 0.953 121 D HN 0.473 nan 8.370 nan 0.000 0.478 122 S N -1.469 113.931 115.700 -0.500 0.000 2.901 122 S HA 0.437 4.907 4.470 0.000 0.000 0.248 122 S C -0.018 174.183 174.600 -0.666 0.000 1.021 122 S CA -0.955 56.639 58.200 -1.009 0.000 1.090 122 S CB 0.308 63.186 63.200 -0.537 0.000 1.039 122 S HN 0.134 nan 8.310 nan 0.000 0.514 123 R N 0.241 120.611 120.500 -0.217 0.000 2.548 123 R HA 0.690 5.030 4.340 0.000 0.000 0.280 123 R C -0.539 175.997 176.300 0.393 0.000 1.061 123 R CA 0.082 56.286 56.100 0.173 0.000 0.915 123 R CB 1.587 31.928 30.300 0.067 0.000 1.210 123 R HN 0.373 nan 8.270 nan 0.000 0.442 124 G N 1.092 110.117 108.800 0.375 0.000 2.519 124 G HA2 0.462 4.422 3.960 0.000 0.000 0.307 124 G HA3 0.462 4.422 3.960 0.000 0.000 0.307 124 G C -1.255 173.708 174.900 0.106 0.000 1.266 124 G CA -0.744 44.465 45.100 0.183 0.000 0.970 124 G HN 0.606 nan 8.290 nan 0.000 0.481 125 S N 0.695 116.426 115.700 0.052 0.000 2.499 125 S HA 0.512 4.982 4.470 0.000 0.000 0.279 125 S C -0.248 174.355 174.600 0.005 0.000 1.219 125 S CA -0.745 57.474 58.200 0.033 0.000 1.062 125 S CB 1.605 64.820 63.200 0.024 0.000 0.978 125 S HN 0.370 nan 8.310 nan 0.000 0.489 126 L N 3.354 124.582 121.223 0.009 0.000 2.418 126 L HA 0.213 4.553 4.340 0.000 0.000 0.274 126 L C 1.235 178.100 176.870 -0.009 0.000 1.135 126 L CA 0.189 55.025 54.840 -0.007 0.000 0.870 126 L CB -0.141 41.921 42.059 0.006 0.000 1.154 126 L HN 0.814 nan 8.230 nan 0.000 0.462 127 L N 1.417 122.627 121.223 -0.023 0.000 2.201 127 L HA -0.071 4.269 4.340 0.000 0.000 0.212 127 L C 0.486 177.349 176.870 -0.013 0.000 1.105 127 L CA 0.853 55.681 54.840 -0.021 0.000 0.775 127 L CB -0.213 41.826 42.059 -0.033 0.000 0.913 127 L HN 0.593 nan 8.230 nan 0.000 0.440 128 S N -0.649 115.044 115.700 -0.012 0.000 2.718 128 S HA 0.381 4.852 4.470 0.000 0.000 0.294 128 S C -2.313 172.282 174.600 -0.009 0.000 1.157 128 S CA -1.108 57.084 58.200 -0.013 0.000 1.121 128 S CB 1.436 64.623 63.200 -0.021 0.000 1.015 128 S HN -0.137 nan 8.310 nan 0.000 0.479 129 P HA 0.031 nan 4.420 nan 0.000 0.266 129 P C -0.262 177.041 177.300 0.005 0.000 1.180 129 P CA 0.152 63.260 63.100 0.013 0.000 0.765 129 P CB 0.485 32.194 31.700 0.015 0.000 0.806 130 R N 2.692 123.213 120.500 0.035 0.000 2.905 130 R HA 0.583 4.923 4.340 0.000 0.000 0.260 130 R C -2.838 173.513 176.300 0.085 0.000 1.086 130 R CA -2.460 53.660 56.100 0.034 0.000 0.978 130 R CB -0.377 29.956 30.300 0.056 0.000 1.215 130 R HN 0.225 nan 8.270 nan 0.000 0.480 131 P HA 0.006 nan 4.420 nan 0.000 0.281 131 P C 1.134 178.539 177.300 0.176 0.000 1.252 131 P CA -0.214 62.955 63.100 0.115 0.000 0.778 131 P CB 1.085 32.844 31.700 0.098 0.000 0.895 132 V N 3.659 123.659 119.914 0.142 0.000 2.357 132 V HA -0.334 3.786 4.120 0.000 0.000 0.257 132 V C 2.320 178.508 176.094 0.158 0.000 1.082 132 V CA 3.288 65.678 62.300 0.149 0.000 1.078 132 V CB -1.071 30.821 31.823 0.115 0.000 0.663 132 V HN 0.772 nan 8.190 nan 0.000 0.455 133 S N -1.498 114.293 115.700 0.153 0.000 2.423 133 S HA -0.244 4.226 4.470 0.000 0.000 0.231 133 S C 1.931 176.629 174.600 0.163 0.000 1.014 133 S CA 1.522 59.805 58.200 0.138 0.000 0.965 133 S CB -0.794 62.479 63.200 0.121 0.000 0.785 133 S HN 0.829 nan 8.310 nan 0.000 0.495 134 Y N 1.207 121.568 120.300 0.102 0.000 2.509 134 Y HA 0.283 4.833 4.550 0.000 0.000 0.293 134 Y C 1.442 177.448 175.900 0.177 0.000 1.133 134 Y CA 0.524 58.697 58.100 0.122 0.000 1.283 134 Y CB -0.086 38.412 38.460 0.064 0.000 1.001 134 Y HN 0.243 nan 8.280 nan 0.000 0.555 135 L N 0.273 121.435 121.223 -0.101 0.000 2.585 135 L HA 0.136 4.476 4.340 0.000 0.000 0.226 135 L C 0.453 177.356 176.870 0.054 0.000 1.113 135 L CA 0.318 55.096 54.840 -0.103 0.000 0.876 135 L CB -0.603 41.510 42.059 0.091 0.000 1.072 135 L HN -0.159 nan 8.230 nan 0.000 0.468 136 K N 0.574 121.013 120.400 0.064 0.000 2.412 136 K HA 0.396 4.716 4.320 0.000 0.000 0.281 136 K C 1.112 177.757 176.600 0.076 0.000 1.027 136 K CA 0.724 57.076 56.287 0.108 0.000 0.989 136 K CB 0.211 32.776 32.500 0.108 0.000 0.935 136 K HN 0.252 nan 8.250 nan 0.000 0.475 137 G N 1.786 110.650 108.800 0.106 0.000 2.141 137 G HA2 -0.234 3.726 3.960 0.000 0.000 0.231 137 G HA3 -0.234 3.726 3.960 0.000 0.000 0.231 137 G C 0.652 175.606 174.900 0.091 0.000 0.984 137 G CA 0.357 45.511 45.100 0.089 0.000 0.660 137 G HN 0.489 nan 8.290 nan 0.000 0.525 138 S N -0.038 115.764 115.700 0.170 0.000 2.539 138 S HA 0.405 4.875 4.470 0.000 0.000 0.221 138 S C 1.213 176.057 174.600 0.406 0.000 0.987 138 S CA 0.457 58.791 58.200 0.224 0.000 0.929 138 S CB 0.389 63.696 63.200 0.178 0.000 0.832 138 S HN 0.523 nan 8.310 nan 0.000 0.492 139 S N 0.825 116.686 115.700 0.268 0.000 2.560 139 S HA 0.416 4.886 4.470 0.000 0.000 0.284 139 S C 1.409 176.106 174.600 0.162 0.000 1.327 139 S CA 0.791 59.032 58.200 0.067 0.000 1.055 139 S CB 0.769 63.953 63.200 -0.027 0.000 0.868 139 S HN 0.695 nan 8.310 nan 0.000 0.506 140 G N 2.366 111.254 108.800 0.147 0.000 2.268 140 G HA2 -0.202 3.758 3.960 0.000 0.000 0.240 140 G HA3 -0.202 3.758 3.960 0.000 0.000 0.240 140 G C 0.502 175.530 174.900 0.213 0.000 1.010 140 G CA -0.054 45.162 45.100 0.193 0.000 0.618 140 G HN 1.154 nan 8.290 nan 0.000 0.516 141 G N 1.562 110.501 108.800 0.233 0.000 2.630 141 G HA2 0.456 4.416 3.960 0.000 0.000 0.236 141 G HA3 0.456 4.416 3.960 0.000 0.000 0.236 141 G C -1.793 173.207 174.900 0.167 0.000 1.248 141 G CA 0.259 45.467 45.100 0.180 0.000 0.844 141 G HN 0.433 nan 8.290 nan 0.000 0.588 142 P HA 0.312 nan 4.420 nan 0.000 0.284 142 P C -0.843 176.478 177.300 0.035 0.000 1.253 142 P CA -0.556 62.588 63.100 0.074 0.000 0.800 142 P CB 1.619 33.353 31.700 0.057 0.000 0.961 143 L N 3.720 124.935 121.223 -0.012 0.000 2.265 143 L HA 0.340 4.680 4.340 0.000 0.000 0.289 143 L C 0.074 176.914 176.870 -0.049 0.000 1.033 143 L CA -0.436 54.342 54.840 -0.104 0.000 0.814 143 L CB 0.785 42.633 42.059 -0.350 0.000 1.203 143 L HN 0.198 nan 8.230 nan 0.000 0.423 144 L N 3.417 124.651 121.223 0.019 0.000 2.317 144 L HA 0.532 4.872 4.340 0.000 0.000 0.281 144 L C 0.160 177.098 176.870 0.112 0.000 1.024 144 L CA -0.459 54.435 54.840 0.091 0.000 0.810 144 L CB 1.460 43.603 42.059 0.140 0.000 1.240 144 L HN 0.797 nan 8.230 nan 0.000 0.427 145 C N 2.602 121.962 119.300 0.099 0.000 2.500 145 C HA 0.510 4.970 4.460 0.000 0.000 0.367 145 C C -1.196 173.894 174.990 0.166 0.000 1.283 145 C CA -1.195 57.874 59.018 0.084 0.000 2.456 145 C CB 0.842 28.601 27.740 0.031 0.000 2.457 145 C HN 0.773 nan 8.230 nan 0.000 0.632 146 P HA -0.050 nan 4.420 nan 0.000 0.222 146 P C 1.404 178.773 177.300 0.115 0.000 1.147 146 P CA 1.914 65.149 63.100 0.226 0.000 0.790 146 P CB -0.126 31.663 31.700 0.147 0.000 0.780 147 S N -2.173 113.556 115.700 0.050 0.000 2.593 147 S HA 0.340 4.810 4.470 0.000 0.000 0.217 147 S C 1.484 176.186 174.600 0.170 0.000 0.966 147 S CA 0.296 58.511 58.200 0.025 0.000 0.914 147 S CB -0.974 62.152 63.200 -0.122 0.000 0.776 147 S HN 0.267 nan 8.310 nan 0.000 0.523 148 G N 1.096 110.014 108.800 0.197 0.000 2.142 148 G HA2 -0.186 3.774 3.960 0.000 0.000 0.225 148 G HA3 -0.186 3.774 3.960 0.000 0.000 0.225 148 G C -0.171 174.894 174.900 0.274 0.000 1.015 148 G CA -0.215 45.003 45.100 0.198 0.000 0.716 148 G HN 0.688 nan 8.290 nan 0.000 0.508 149 H N -1.324 117.763 119.070 0.028 0.000 2.595 149 H HA 0.549 5.106 4.556 0.000 0.000 0.346 149 H C -0.216 175.123 175.328 0.017 0.000 1.181 149 H CA -0.938 55.123 56.048 0.021 0.000 1.242 149 H CB 2.303 32.075 29.762 0.018 0.000 1.652 149 H HN 0.051 nan 8.280 nan 0.000 0.548 150 V N 2.686 122.666 119.914 0.110 0.000 2.432 150 V HA -0.038 4.082 4.120 0.000 0.000 0.275 150 V C 1.248 177.369 176.094 0.045 0.000 1.043 150 V CA -0.016 62.317 62.300 0.055 0.000 0.925 150 V CB 1.224 33.062 31.823 0.025 0.000 0.985 150 V HN 0.697 nan 8.190 nan 0.000 0.466 151 V N 2.376 122.304 119.914 0.024 0.000 3.565 151 V HA 0.755 4.876 4.120 0.000 0.000 0.260 151 V C 0.679 176.836 176.094 0.104 0.000 1.231 151 V CA 1.199 63.523 62.300 0.040 0.000 1.100 151 V CB 0.036 31.861 31.823 0.003 0.000 0.807 151 V HN 1.043 nan 8.190 nan 0.000 0.454 152 G N -0.517 108.325 108.800 0.070 0.000 2.335 152 G HA2 0.486 4.446 3.960 0.000 0.000 0.291 152 G HA3 0.486 4.446 3.960 0.000 0.000 0.291 152 G C -1.993 172.986 174.900 0.131 0.000 1.261 152 G CA -0.315 44.889 45.100 0.174 0.000 0.871 152 G HN 0.213 nan 8.290 nan 0.000 0.491 153 I N 0.080 120.775 120.570 0.209 0.000 2.608 153 I HA 0.524 4.694 4.170 0.000 0.000 0.295 153 I C -0.734 175.559 176.117 0.294 0.000 1.049 153 I CA -0.886 60.529 61.300 0.193 0.000 1.063 153 I CB 2.238 40.315 38.000 0.129 0.000 1.248 153 I HN 0.517 nan 8.210 nan 0.000 0.424 154 F N 6.392 126.420 119.950 0.130 0.000 2.529 154 F HA 0.271 4.799 4.527 0.000 0.000 0.365 154 F C 0.956 176.856 175.800 0.167 0.000 1.102 154 F CA 0.344 58.433 58.000 0.148 0.000 1.271 154 F CB 0.560 39.620 39.000 0.100 0.000 1.120 154 F HN 0.502 nan 8.300 nan 0.000 0.579 155 R N 3.313 123.655 120.500 -0.264 0.000 2.306 155 R HA 0.647 4.988 4.340 0.000 0.000 0.183 155 R C -0.984 175.033 176.300 -0.472 0.000 0.937 155 R CA 0.580 56.541 56.100 -0.231 0.000 1.118 155 R CB 0.467 30.763 30.300 -0.007 0.000 1.224 155 R HN 0.706 nan 8.270 nan 0.000 0.597 156 A N 0.295 122.837 122.820 -0.463 0.000 2.594 156 A HA 0.672 4.992 4.320 0.000 0.000 0.296 156 A C -1.525 176.124 177.584 0.109 0.000 1.061 156 A CA -0.394 51.444 52.037 -0.332 0.000 0.689 156 A CB 1.230 20.118 19.000 -0.187 0.000 1.280 156 A HN 0.322 nan 8.150 nan 0.000 0.406 157 A N 0.542 123.521 122.820 0.266 0.000 2.440 157 A HA 0.530 4.850 4.320 0.000 0.000 0.251 157 A C 0.440 178.125 177.584 0.168 0.000 1.089 157 A CA 0.416 52.652 52.037 0.332 0.000 0.779 157 A CB -0.028 19.153 19.000 0.302 0.000 1.022 157 A HN 2.221 nan 8.150 nan 0.000 0.492 158 V N 2.577 122.582 119.914 0.151 0.000 2.370 158 V HA 0.658 4.778 4.120 0.000 0.000 0.279 158 V C -0.303 175.840 176.094 0.082 0.000 1.029 158 V CA -0.316 62.040 62.300 0.093 0.000 0.870 158 V CB -0.006 31.862 31.823 0.076 0.000 0.984 158 V HN 1.475 nan 8.190 nan 0.000 0.451 159 C N 3.250 122.588 119.300 0.064 0.000 2.701 159 C HA 0.896 5.356 4.460 0.000 0.000 0.336 159 C C -0.084 174.932 174.990 0.044 0.000 1.123 159 C CA 0.164 59.219 59.018 0.060 0.000 1.326 159 C CB 0.559 28.343 27.740 0.073 0.000 1.833 159 C HN 1.182 nan 8.230 nan 0.000 0.473 160 T N -0.319 114.258 114.554 0.038 0.000 2.856 160 T HA 0.762 5.112 4.350 0.000 0.000 0.283 160 T C 0.135 174.854 174.700 0.032 0.000 1.008 160 T CA -0.491 61.627 62.100 0.031 0.000 0.997 160 T CB 1.070 69.952 68.868 0.024 0.000 0.992 160 T HN 1.115 nan 8.240 nan 0.000 0.454 161 R N 1.065 121.582 120.500 0.029 0.000 3.654 161 R HA -0.163 4.177 4.340 0.000 0.000 0.302 161 R C 1.222 177.541 176.300 0.033 0.000 1.166 161 R CA 0.529 56.646 56.100 0.027 0.000 0.810 161 R CB -2.109 28.205 30.300 0.022 0.000 1.323 161 R HN 1.744 nan 8.270 nan 0.000 0.478 162 G N -0.509 108.315 108.800 0.040 0.000 2.175 162 G HA2 -0.341 3.619 3.960 0.000 0.000 0.265 162 G HA3 -0.341 3.619 3.960 0.000 0.000 0.265 162 G C 0.079 175.013 174.900 0.057 0.000 0.979 162 G CA 0.371 45.501 45.100 0.050 0.000 0.663 162 G HN 0.579 nan 8.290 nan 0.000 0.533 163 V N 0.684 120.628 119.914 0.050 0.000 2.383 163 V HA 0.771 4.891 4.120 0.000 0.000 0.275 163 V C 0.697 176.830 176.094 0.064 0.000 1.036 163 V CA -0.029 62.303 62.300 0.054 0.000 0.889 163 V CB 0.990 32.836 31.823 0.038 0.000 0.985 163 V HN 1.427 nan 8.190 nan 0.000 0.459 164 A N 5.735 128.604 122.820 0.082 0.000 2.396 164 A HA 0.433 4.753 4.320 0.000 0.000 0.279 164 A C 0.741 178.367 177.584 0.070 0.000 1.165 164 A CA -0.083 52.010 52.037 0.093 0.000 0.824 164 A CB 0.233 19.306 19.000 0.121 0.000 1.100 164 A HN 1.010 nan 8.150 nan 0.000 0.516 165 K N 1.126 121.565 120.400 0.065 0.000 2.399 165 K HA 0.440 4.760 4.320 0.000 0.000 0.196 165 K C 0.483 177.115 176.600 0.053 0.000 1.117 165 K CA 0.983 57.300 56.287 0.049 0.000 0.965 165 K CB 0.681 33.205 32.500 0.040 0.000 0.983 165 K HN 0.835 nan 8.250 nan 0.000 0.531 166 A N 0.341 123.206 122.820 0.075 0.000 2.583 166 A HA 0.642 4.962 4.320 0.000 0.000 0.289 166 A C -1.529 176.141 177.584 0.144 0.000 1.151 166 A CA -0.720 51.372 52.037 0.091 0.000 0.695 166 A CB 1.342 20.394 19.000 0.087 0.000 1.290 166 A HN -0.054 nan 8.150 nan 0.000 0.419 167 V N -1.230 118.799 119.914 0.191 0.000 2.735 167 V HA 0.688 4.808 4.120 0.000 0.000 0.310 167 V C -1.390 174.915 176.094 0.352 0.000 1.061 167 V CA -0.953 61.547 62.300 0.334 0.000 0.913 167 V CB 1.820 33.855 31.823 0.354 0.000 1.005 167 V HN 0.691 nan 8.190 nan 0.000 0.428 168 D N 4.357 124.935 120.400 0.297 0.000 2.304 168 D HA 0.579 5.219 4.640 0.000 0.000 0.250 168 D C -0.416 176.074 176.300 0.316 0.000 1.107 168 D CA 0.476 54.599 54.000 0.205 0.000 0.885 168 D CB 1.492 42.328 40.800 0.060 0.000 1.192 168 D HN 0.692 nan 8.370 nan 0.000 0.436 169 F N -0.818 119.193 119.950 0.101 0.000 2.603 169 F HA 0.627 5.154 4.527 0.000 0.000 0.317 169 F C -0.893 174.932 175.800 0.043 0.000 1.066 169 F CA -1.462 56.600 58.000 0.103 0.000 0.941 169 F CB 0.692 39.774 39.000 0.136 0.000 1.291 169 F HN 0.054 nan 8.300 nan 0.000 0.472 170 I N 4.107 124.754 120.570 0.129 0.000 2.304 170 I HA 0.346 4.516 4.170 0.000 0.000 0.291 170 I C -2.184 173.976 176.117 0.071 0.000 1.018 170 I CA -2.059 59.239 61.300 -0.003 0.000 1.260 170 I CB 1.188 39.196 38.000 0.012 0.000 1.390 170 I HN 0.378 nan 8.210 nan 0.000 0.475 171 P HA -0.016 nan 4.420 nan 0.000 0.272 171 P C 0.762 178.055 177.300 -0.011 0.000 1.230 171 P CA -0.181 62.960 63.100 0.069 0.000 0.788 171 P CB 1.663 33.338 31.700 -0.040 0.000 0.949 172 V N 1.045 120.958 119.914 -0.002 0.000 2.809 172 V HA -0.177 3.943 4.120 0.000 0.000 0.256 172 V C 2.067 178.062 176.094 -0.164 0.000 1.080 172 V CA 1.814 64.047 62.300 -0.111 0.000 1.102 172 V CB -1.165 30.618 31.823 -0.066 0.000 0.705 172 V HN 0.385 nan 8.190 nan 0.000 0.475 173 E N 0.936 121.076 120.200 -0.099 0.000 2.070 173 E HA -0.176 4.174 4.350 0.000 0.000 0.197 173 E C 2.286 178.806 176.600 -0.133 0.000 1.004 173 E CA 1.972 58.316 56.400 -0.093 0.000 0.805 173 E CB -0.486 29.180 29.700 -0.057 0.000 0.744 173 E HN 0.696 nan 8.360 nan 0.000 0.451 174 S N -0.179 115.428 115.700 -0.154 0.000 2.555 174 S HA 0.007 4.477 4.470 0.000 0.000 0.230 174 S C 0.914 175.305 174.600 -0.348 0.000 0.978 174 S CA 0.362 58.464 58.200 -0.164 0.000 0.934 174 S CB -0.109 63.022 63.200 -0.116 0.000 0.766 174 S HN 0.146 nan 8.310 nan 0.000 0.533 175 M N 0.000 119.292 119.600 -0.513 0.000 2.572 175 M HA 0.000 4.480 4.480 0.000 0.000 0.227 175 M CA 0.000 54.695 55.300 -1.008 0.000 0.988 175 M CB 0.000 31.776 32.600 -1.373 0.000 1.302 175 M HN 0.000 nan 8.290 nan 0.000 0.411