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 1dy9_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 0.000 177.529 177.584 -0.091 0.000 1.274 1 A CA 0.000 52.074 52.037 0.061 0.000 0.836 1 A CB 0.000 19.032 19.000 0.053 0.000 0.831 2 P HA 0.320 nan 4.420 nan 0.000 0.255 2 P C -0.094 177.070 177.300 -0.227 0.000 1.248 2 P CA 0.440 63.443 63.100 -0.160 0.000 0.807 2 P CB 0.037 31.672 31.700 -0.109 0.000 1.150 3 I N 0.424 120.770 120.570 -0.372 0.000 2.412 3 I HA 0.268 4.437 4.170 -0.001 0.000 0.296 3 I C 0.316 176.330 176.117 -0.172 0.000 0.987 3 I CA -0.433 60.693 61.300 -0.289 0.000 1.180 3 I CB 1.970 39.717 38.000 -0.422 0.000 1.340 3 I HN -0.134 nan 8.210 nan 0.000 0.455 4 T N 2.656 117.158 114.554 -0.087 0.000 2.908 4 T HA 0.911 5.261 4.350 -0.001 0.000 0.290 4 T C -0.631 174.062 174.700 -0.010 0.000 1.034 4 T CA -0.840 61.245 62.100 -0.024 0.000 1.010 4 T CB 2.170 71.049 68.868 0.018 0.000 1.068 4 T HN 0.694 nan 8.240 nan 0.000 0.481 5 A N 1.565 124.400 122.820 0.025 0.000 2.539 5 A HA 0.882 5.201 4.320 -0.001 0.000 0.296 5 A C -1.492 176.147 177.584 0.092 0.000 1.073 5 A CA -1.170 50.861 52.037 -0.011 0.000 0.700 5 A CB 1.256 20.236 19.000 -0.034 0.000 1.296 5 A HN 1.272 nan 8.150 nan 0.000 0.405 6 Y N -0.615 119.690 120.300 0.010 0.000 2.615 6 Y HA 0.830 5.379 4.550 -0.001 0.000 0.341 6 Y C -0.093 175.814 175.900 0.012 0.000 1.089 6 Y CA -0.706 57.403 58.100 0.015 0.000 1.049 6 Y CB 1.184 39.651 38.460 0.012 0.000 1.296 6 Y HN 0.932 nan 8.280 nan 0.000 0.470 7 S N 0.824 116.653 115.700 0.215 0.000 2.568 7 S HA 0.703 5.173 4.470 -0.001 0.000 0.302 7 S C -1.292 173.414 174.600 0.176 0.000 1.082 7 S CA -0.920 57.343 58.200 0.104 0.000 1.009 7 S CB 1.904 65.140 63.200 0.060 0.000 1.069 7 S HN 0.745 nan 8.310 nan 0.000 0.500 8 Q N 1.340 121.200 119.800 0.100 0.000 2.292 8 Q HA 0.339 4.678 4.340 -0.001 0.000 0.270 8 Q C -1.037 174.984 176.000 0.035 0.000 1.024 8 Q CA -0.447 55.409 55.803 0.087 0.000 0.768 8 Q CB 2.348 31.150 28.738 0.106 0.000 1.250 8 Q HN 0.816 nan 8.270 nan 0.000 0.447 9 Q N 1.058 120.875 119.800 0.028 0.000 2.373 9 Q HA 0.169 4.508 4.340 -0.001 0.000 0.255 9 Q C 0.151 176.150 176.000 -0.001 0.000 0.980 9 Q CA 0.727 56.534 55.803 0.006 0.000 0.882 9 Q CB 0.791 29.534 28.738 0.008 0.000 1.249 9 Q HN 0.860 nan 8.270 nan 0.000 0.438 10 T N 0.140 114.684 114.554 -0.016 0.000 2.993 10 T HA 0.368 4.718 4.350 -0.001 0.000 0.260 10 T C 0.333 175.017 174.700 -0.026 0.000 0.939 10 T CA -0.408 61.680 62.100 -0.020 0.000 0.886 10 T CB 0.506 69.357 68.868 -0.029 0.000 1.209 10 T HN 0.529 nan 8.240 nan 0.000 0.518 11 R N -0.209 120.273 120.500 -0.030 0.000 2.799 11 R HA 0.705 5.045 4.340 -0.001 0.000 0.270 11 R C -0.444 175.840 176.300 -0.026 0.000 1.010 11 R CA -0.730 55.351 56.100 -0.031 0.000 0.916 11 R CB 1.927 32.201 30.300 -0.043 0.000 1.228 11 R HN 0.271 nan 8.270 nan 0.000 0.469 12 G N -0.049 108.738 108.800 -0.022 0.000 3.075 12 G HA2 0.368 4.327 3.960 -0.001 0.000 0.253 12 G HA3 0.368 4.327 3.960 -0.001 0.000 0.253 12 G C 0.687 175.575 174.900 -0.021 0.000 1.353 12 G CA -0.724 44.366 45.100 -0.018 0.000 1.051 12 G HN 0.416 nan 8.290 nan 0.000 0.553 13 L N -0.640 120.574 121.223 -0.015 0.000 1.990 13 L HA -0.107 4.233 4.340 -0.001 0.000 0.213 13 L C 2.894 179.754 176.870 -0.016 0.000 1.072 13 L CA 1.232 56.063 54.840 -0.015 0.000 0.755 13 L CB -0.214 41.840 42.059 -0.008 0.000 0.889 13 L HN 0.414 nan 8.230 nan 0.000 0.432 14 L N -0.786 120.429 121.223 -0.014 0.000 2.017 14 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 14 L C 2.495 179.354 176.870 -0.019 0.000 1.073 14 L CA 1.672 56.504 54.840 -0.014 0.000 0.745 14 L CB -0.902 41.150 42.059 -0.011 0.000 0.894 14 L HN 0.369 nan 8.230 nan 0.000 0.432 15 G N -0.983 107.804 108.800 -0.021 0.000 2.469 15 G HA2 -0.364 3.596 3.960 -0.001 0.000 0.219 15 G HA3 -0.364 3.596 3.960 -0.001 0.000 0.219 15 G C 1.801 176.680 174.900 -0.034 0.000 1.150 15 G CA 0.960 46.044 45.100 -0.027 0.000 0.763 15 G HN 0.524 nan 8.290 nan 0.000 0.561 16 C N 0.115 119.394 119.300 -0.036 0.000 2.453 16 C HA 0.119 4.579 4.460 -0.001 0.000 0.277 16 C C 2.865 177.832 174.990 -0.037 0.000 1.262 16 C CA 0.748 59.739 59.018 -0.044 0.000 1.718 16 C CB -1.045 26.668 27.740 -0.046 0.000 2.031 16 C HN 0.471 nan 8.230 nan 0.000 0.480 17 I N 0.897 121.451 120.570 -0.027 0.000 2.208 17 I HA -0.197 3.973 4.170 -0.001 0.000 0.245 17 I C 2.259 178.363 176.117 -0.021 0.000 1.097 17 I CA 1.445 62.733 61.300 -0.020 0.000 1.363 17 I CB -0.319 37.673 38.000 -0.013 0.000 1.051 17 I HN 0.340 nan 8.210 nan 0.000 0.413 18 I N 0.150 120.706 120.570 -0.023 0.000 2.333 18 I HA -0.163 4.007 4.170 -0.001 0.000 0.246 18 I C 2.549 178.648 176.117 -0.029 0.000 1.106 18 I CA 1.458 62.745 61.300 -0.023 0.000 1.411 18 I CB -1.614 36.373 38.000 -0.021 0.000 1.082 18 I HN 0.214 nan 8.210 nan 0.000 0.420 19 T N 1.306 115.838 114.554 -0.038 0.000 2.788 19 T HA -0.129 4.221 4.350 -0.001 0.000 0.268 19 T C 2.077 176.747 174.700 -0.051 0.000 1.044 19 T CA 1.748 63.819 62.100 -0.048 0.000 1.139 19 T CB -0.324 68.508 68.868 -0.061 0.000 0.867 19 T HN 0.506 nan 8.240 nan 0.000 0.454 20 S N 2.267 117.940 115.700 -0.045 0.000 2.382 20 S HA -0.002 4.468 4.470 -0.001 0.000 0.228 20 S C 2.059 176.642 174.600 -0.028 0.000 1.027 20 S CA 0.838 59.014 58.200 -0.040 0.000 0.991 20 S CB -0.772 62.411 63.200 -0.029 0.000 0.823 20 S HN 0.460 nan 8.310 nan 0.000 0.469 21 L N 1.814 123.023 121.223 -0.023 0.000 2.179 21 L HA 0.010 4.349 4.340 -0.001 0.000 0.208 21 L C 3.019 179.878 176.870 -0.018 0.000 1.096 21 L CA 1.523 56.353 54.840 -0.016 0.000 0.779 21 L CB -1.324 40.728 42.059 -0.013 0.000 0.922 21 L HN 0.592 nan 8.230 nan 0.000 0.443 22 T N -3.719 110.820 114.554 -0.024 0.000 3.067 22 T HA 0.129 4.479 4.350 -0.001 0.000 0.257 22 T C 1.602 176.284 174.700 -0.030 0.000 1.105 22 T CA 0.584 62.670 62.100 -0.024 0.000 1.104 22 T CB 0.277 69.130 68.868 -0.025 0.000 0.925 22 T HN 0.436 nan 8.240 nan 0.000 0.498 23 G N 1.727 110.503 108.800 -0.039 0.000 2.166 23 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.260 23 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.260 23 G C 0.131 174.996 174.900 -0.059 0.000 0.986 23 G CA 0.370 45.440 45.100 -0.051 0.000 0.683 23 G HN 0.830 nan 8.290 nan 0.000 0.527 24 R N 0.519 120.988 120.500 -0.052 0.000 2.337 24 R HA 0.461 4.801 4.340 -0.001 0.000 0.319 24 R C -1.801 174.466 176.300 -0.056 0.000 0.954 24 R CA -0.650 55.420 56.100 -0.050 0.000 0.840 24 R CB 0.892 31.170 30.300 -0.037 0.000 1.164 24 R HN 0.105 nan 8.270 nan 0.000 0.472 25 D N 3.729 124.089 120.400 -0.067 0.000 2.425 25 D HA 0.193 4.833 4.640 -0.001 0.000 0.240 25 D C -0.115 176.151 176.300 -0.057 0.000 1.080 25 D CA -0.376 53.583 54.000 -0.069 0.000 0.836 25 D CB 1.631 42.376 40.800 -0.092 0.000 1.125 25 D HN 0.482 nan 8.370 nan 0.000 0.525 26 K N 2.057 122.430 120.400 -0.046 0.000 2.367 26 K HA 0.156 4.475 4.320 -0.001 0.000 0.194 26 K C 0.253 176.831 176.600 -0.036 0.000 1.027 26 K CA -0.252 56.012 56.287 -0.038 0.000 1.075 26 K CB 0.218 32.700 32.500 -0.030 0.000 0.845 26 K HN 0.433 nan 8.250 nan 0.000 0.529 27 N N 2.973 121.649 118.700 -0.041 0.000 2.407 27 N HA -0.091 4.649 4.740 -0.001 0.000 0.250 27 N C -0.227 175.262 175.510 -0.036 0.000 1.236 27 N CA 0.024 53.052 53.050 -0.037 0.000 0.879 27 N CB 0.418 38.880 38.487 -0.042 0.000 1.088 27 N HN 0.174 nan 8.380 nan 0.000 0.450 28 Q N 0.260 120.044 119.800 -0.027 0.000 2.330 28 Q HA 0.207 4.547 4.340 -0.001 0.000 0.279 28 Q C -0.798 175.185 176.000 -0.029 0.000 1.024 28 Q CA -0.293 55.495 55.803 -0.025 0.000 0.900 28 Q CB 0.622 29.350 28.738 -0.016 0.000 1.221 28 Q HN 0.172 nan 8.270 nan 0.000 0.396 29 V N 2.788 122.683 119.914 -0.032 0.000 2.539 29 V HA 0.395 4.514 4.120 -0.001 0.000 0.292 29 V C -0.285 175.793 176.094 -0.026 0.000 1.045 29 V CA -0.325 61.953 62.300 -0.036 0.000 0.945 29 V CB 1.471 33.268 31.823 -0.043 0.000 0.993 29 V HN 0.979 nan 8.190 nan 0.000 0.464 30 D N 1.194 121.578 120.400 -0.027 0.000 2.626 30 D HA 0.662 5.301 4.640 -0.001 0.000 0.278 30 D C -0.209 176.070 176.300 -0.034 0.000 1.211 30 D CA 0.869 54.855 54.000 -0.023 0.000 0.903 30 D CB 2.157 42.949 40.800 -0.013 0.000 1.408 30 D HN 1.034 nan 8.370 nan 0.000 0.454 31 G N 0.676 109.452 108.800 -0.040 0.000 2.730 31 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.686 31 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.686 31 G C 0.270 175.147 174.900 -0.038 0.000 1.343 31 G CA 0.259 45.323 45.100 -0.060 0.000 0.826 31 G HN 0.450 nan 8.290 nan 0.000 0.582 32 E N -1.233 118.943 120.200 -0.040 0.000 2.158 32 E HA 0.240 4.590 4.350 -0.001 0.000 0.191 32 E C 1.242 177.847 176.600 0.008 0.000 0.982 32 E CA 1.302 57.696 56.400 -0.010 0.000 0.823 32 E CB 0.304 29.995 29.700 -0.014 0.000 0.766 32 E HN 0.552 nan 8.360 nan 0.000 0.468 33 V N 2.014 121.921 119.914 -0.011 0.000 2.487 33 V HA 0.244 4.364 4.120 -0.001 0.000 0.298 33 V C -0.540 175.548 176.094 -0.011 0.000 1.028 33 V CA -0.954 61.351 62.300 0.008 0.000 0.860 33 V CB 1.713 33.536 31.823 0.001 0.000 0.991 33 V HN 0.012 nan 8.190 nan 0.000 0.427 34 Q N 2.898 122.700 119.800 0.003 0.000 2.241 34 Q HA 0.525 4.864 4.340 -0.001 0.000 0.254 34 Q C -0.598 175.370 176.000 -0.053 0.000 0.917 34 Q CA -0.546 55.238 55.803 -0.032 0.000 0.919 34 Q CB 2.335 31.049 28.738 -0.040 0.000 1.237 34 Q HN 0.515 nan 8.270 nan 0.000 0.434 35 V N 4.540 124.403 119.914 -0.085 0.000 2.364 35 V HA 0.335 4.454 4.120 -0.001 0.000 0.272 35 V C 0.146 176.126 176.094 -0.189 0.000 1.036 35 V CA -0.300 61.931 62.300 -0.116 0.000 0.880 35 V CB 0.482 32.248 31.823 -0.095 0.000 0.991 35 V HN 0.520 nan 8.190 nan 0.000 0.460 36 L N 4.117 125.153 121.223 -0.312 0.000 2.330 36 L HA 0.799 5.138 4.340 -0.001 0.000 0.271 36 L C 0.016 176.539 176.870 -0.578 0.000 1.013 36 L CA -0.311 54.240 54.840 -0.482 0.000 0.816 36 L CB 2.106 43.720 42.059 -0.742 0.000 1.287 36 L HN 0.651 nan 8.230 nan 0.000 0.435 37 S N 0.336 115.778 115.700 -0.429 0.000 2.540 37 S HA 0.730 5.199 4.470 -0.001 0.000 0.275 37 S C -0.514 173.992 174.600 -0.157 0.000 1.123 37 S CA -0.403 57.626 58.200 -0.285 0.000 0.907 37 S CB 1.869 64.973 63.200 -0.159 0.000 1.081 37 S HN 0.766 nan 8.310 nan 0.000 0.476 38 T N 1.147 115.688 114.554 -0.023 0.000 2.844 38 T HA 0.771 5.121 4.350 -0.001 0.000 0.274 38 T C 1.719 176.440 174.700 0.034 0.000 0.991 38 T CA -0.221 61.908 62.100 0.048 0.000 0.983 38 T CB 0.435 69.394 68.868 0.152 0.000 1.310 38 T HN 1.041 nan 8.240 nan 0.000 0.596 39 A N 0.935 123.776 122.820 0.035 0.000 1.869 39 A HA -0.117 4.202 4.320 -0.001 0.000 0.218 39 A C 2.456 180.061 177.584 0.035 0.000 1.203 39 A CA 3.107 55.160 52.037 0.026 0.000 0.638 39 A CB -1.895 17.119 19.000 0.025 0.000 0.831 39 A HN 1.151 nan 8.150 nan 0.000 0.450 40 T N -3.814 110.771 114.554 0.052 0.000 3.037 40 T HA 0.248 4.598 4.350 -0.001 0.000 0.252 40 T C 0.804 175.553 174.700 0.083 0.000 1.073 40 T CA 0.334 62.468 62.100 0.057 0.000 1.091 40 T CB 0.017 68.915 68.868 0.050 0.000 0.935 40 T HN 0.571 nan 8.240 nan 0.000 0.488 41 Q N 0.327 120.204 119.800 0.128 0.000 2.445 41 Q HA 0.751 5.090 4.340 -0.001 0.000 0.281 41 Q C -1.395 174.720 176.000 0.191 0.000 1.101 41 Q CA -0.884 55.038 55.803 0.199 0.000 0.833 41 Q CB 2.322 31.253 28.738 0.322 0.000 1.416 41 Q HN 0.093 nan 8.270 nan 0.000 0.451 42 S N 0.595 116.440 115.700 0.242 0.000 2.614 42 S HA 0.799 5.268 4.470 -0.001 0.000 0.288 42 S C -1.539 173.184 174.600 0.205 0.000 1.137 42 S CA -0.545 57.697 58.200 0.071 0.000 0.992 42 S CB 0.563 63.780 63.200 0.028 0.000 1.026 42 S HN 0.531 nan 8.310 nan 0.000 0.486 43 F N 1.090 121.044 119.950 0.006 0.000 3.052 43 F HA 0.733 5.259 4.527 -0.001 0.000 0.323 43 F C -2.135 173.679 175.800 0.023 0.000 1.178 43 F CA -1.376 56.632 58.000 0.014 0.000 0.892 43 F CB 0.695 39.695 39.000 0.000 0.000 1.416 43 F HN 0.351 nan 8.300 nan 0.000 0.488 44 L N 1.284 122.650 121.223 0.238 0.000 2.323 44 L HA 0.932 5.272 4.340 -0.001 0.000 0.265 44 L C -0.751 176.258 176.870 0.232 0.000 1.012 44 L CA -1.353 53.564 54.840 0.128 0.000 0.820 44 L CB 2.041 44.171 42.059 0.117 0.000 1.334 44 L HN 1.000 nan 8.230 nan 0.000 0.427 45 A N 0.510 123.433 122.820 0.171 0.000 2.356 45 A HA 0.747 5.067 4.320 -0.001 0.000 0.310 45 A C -0.644 177.049 177.584 0.182 0.000 1.075 45 A CA -0.412 51.769 52.037 0.239 0.000 0.746 45 A CB 1.459 20.631 19.000 0.287 0.000 1.221 45 A HN 0.590 nan 8.150 nan 0.000 0.443 46 T N 1.736 116.424 114.554 0.224 0.000 2.795 46 T HA 0.369 4.719 4.350 -0.001 0.000 0.282 46 T C -0.236 174.613 174.700 0.250 0.000 0.980 46 T CA -0.095 62.121 62.100 0.193 0.000 1.012 46 T CB 0.321 69.297 68.868 0.179 0.000 0.936 46 T HN 0.663 nan 8.240 nan 0.000 0.457 47 C N 4.428 123.830 119.300 0.170 0.000 2.349 47 C HA 0.580 5.040 4.460 -0.001 0.000 0.348 47 C C 0.297 175.394 174.990 0.177 0.000 1.223 47 C CA -0.900 58.211 59.018 0.155 0.000 1.746 47 C CB -1.399 26.387 27.740 0.076 0.000 2.360 47 C HN 0.644 nan 8.230 nan 0.000 0.533 48 V N 4.856 124.942 119.914 0.286 0.000 2.482 48 V HA 0.415 4.535 4.120 -0.001 0.000 0.295 48 V C -0.319 175.925 176.094 0.250 0.000 1.026 48 V CA -0.552 61.892 62.300 0.241 0.000 0.856 48 V CB 1.332 33.285 31.823 0.217 0.000 1.001 48 V HN 0.900 nan 8.190 nan 0.000 0.424 49 N N 3.908 122.681 118.700 0.122 0.000 2.696 49 N HA -0.200 4.540 4.740 -0.001 0.000 0.256 49 N C 1.212 176.772 175.510 0.083 0.000 1.031 49 N CA 1.552 54.656 53.050 0.091 0.000 0.730 49 N CB -0.958 37.591 38.487 0.104 0.000 0.894 49 N HN 1.631 nan 8.380 nan 0.000 0.544 50 G N -2.759 106.073 108.800 0.053 0.000 2.168 50 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.263 50 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.263 50 G C 0.011 174.901 174.900 -0.017 0.000 0.977 50 G CA 0.555 45.668 45.100 0.021 0.000 0.659 50 G HN 0.598 nan 8.290 nan 0.000 0.533 51 V N 0.120 120.009 119.914 -0.041 0.000 2.604 51 V HA 0.506 4.626 4.120 -0.001 0.000 0.305 51 V C 0.436 176.334 176.094 -0.326 0.000 1.043 51 V CA -0.794 61.335 62.300 -0.285 0.000 0.888 51 V CB 2.023 33.460 31.823 -0.642 0.000 0.995 51 V HN 0.320 nan 8.190 nan 0.000 0.429 52 C N 4.651 123.802 119.300 -0.248 0.000 2.281 52 C HA 0.436 4.896 4.460 -0.001 0.000 0.336 52 C C -0.175 174.727 174.990 -0.147 0.000 1.217 52 C CA -0.907 58.087 59.018 -0.041 0.000 1.730 52 C CB -0.960 26.889 27.740 0.183 0.000 2.338 52 C HN 0.833 nan 8.230 nan 0.000 0.521 53 W N 2.315 123.682 121.300 0.111 0.000 2.449 53 W HA 0.629 5.289 4.660 -0.000 0.000 0.331 53 W C 0.665 177.240 176.519 0.093 0.000 1.119 53 W CA -0.040 57.330 57.345 0.042 0.000 1.240 53 W CB 1.114 30.574 29.460 0.001 0.000 1.251 53 W HN 0.558 nan 8.180 nan 0.000 0.576 54 T N -0.086 114.625 114.554 0.262 0.000 2.665 54 T HA 0.430 4.780 4.350 -0.001 0.000 0.303 54 T C -1.238 173.494 174.700 0.053 0.000 1.334 54 T CA -0.779 61.445 62.100 0.205 0.000 1.011 54 T CB 0.408 69.490 68.868 0.357 0.000 1.573 54 T HN 0.407 nan 8.240 nan 0.000 0.492 55 V N 2.575 122.426 119.914 -0.104 0.000 2.555 55 V HA 0.394 4.513 4.120 -0.001 0.000 0.286 55 V C 1.199 177.089 176.094 -0.341 0.000 1.044 55 V CA -0.308 61.820 62.300 -0.287 0.000 1.026 55 V CB 0.244 31.644 31.823 -0.706 0.000 0.981 55 V HN 0.914 nan 8.190 nan 0.000 0.480 56 Y N 4.856 125.005 120.300 -0.251 0.000 2.165 56 Y HA -0.270 4.280 4.550 -0.001 0.000 0.286 56 Y C 2.598 178.361 175.900 -0.229 0.000 1.155 56 Y CA 2.604 60.585 58.100 -0.197 0.000 1.164 56 Y CB -0.302 38.106 38.460 -0.087 0.000 0.978 56 Y HN 0.924 nan 8.280 nan 0.000 0.513 57 H N -2.742 116.263 119.070 -0.109 0.000 2.489 57 H HA 0.030 4.586 4.556 -0.001 0.000 0.293 57 H C 2.042 177.158 175.328 -0.352 0.000 1.066 57 H CA 1.158 57.097 56.048 -0.181 0.000 1.305 57 H CB -0.616 29.094 29.762 -0.087 0.000 1.386 57 H HN 0.462 nan 8.280 nan 0.000 0.551 58 G N 0.287 108.595 108.800 -0.820 0.000 2.559 58 G HA2 0.157 4.116 3.960 -0.001 0.000 0.209 58 G HA3 0.157 4.116 3.960 -0.001 0.000 0.209 58 G C 1.811 176.139 174.900 -0.954 0.000 1.151 58 G CA 0.465 44.933 45.100 -1.053 0.000 0.824 58 G HN 0.548 nan 8.290 nan 0.000 0.543 59 A N -0.029 122.351 122.820 -0.733 0.000 2.132 59 A HA 0.501 4.821 4.320 -0.001 0.000 0.213 59 A C 1.922 179.388 177.584 -0.196 0.000 1.154 59 A CA 1.455 53.407 52.037 -0.143 0.000 0.753 59 A CB -0.684 18.398 19.000 0.136 0.000 0.826 59 A HN 1.621 nan 8.150 nan 0.000 0.469 60 G N -0.036 108.433 108.800 -0.551 0.000 2.582 60 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.288 60 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.288 60 G C 0.908 175.596 174.900 -0.353 0.000 1.247 60 G CA 1.289 45.963 45.100 -0.710 0.000 0.972 60 G HN 1.546 nan 8.290 nan 0.000 0.557 61 S N 0.120 115.764 115.700 -0.095 0.000 2.614 61 S HA 0.389 4.859 4.470 -0.001 0.000 0.230 61 S C 0.722 175.378 174.600 0.093 0.000 0.952 61 S CA 0.692 58.923 58.200 0.052 0.000 0.949 61 S CB 0.195 63.448 63.200 0.088 0.000 0.786 61 S HN 0.718 nan 8.310 nan 0.000 0.478 62 K N 2.527 123.002 120.400 0.124 0.000 2.276 62 K HA 0.245 4.565 4.320 -0.001 0.000 0.259 62 K C 0.613 177.426 176.600 0.355 0.000 1.001 62 K CA 0.095 56.498 56.287 0.194 0.000 0.927 62 K CB 0.347 32.959 32.500 0.187 0.000 0.969 62 K HN 0.453 nan 8.250 nan 0.000 0.490 63 T N -0.806 113.893 114.554 0.243 0.000 2.849 63 T HA 0.346 4.695 4.350 -0.001 0.000 0.284 63 T C -0.289 174.391 174.700 -0.033 0.000 1.004 63 T CA -0.975 61.258 62.100 0.221 0.000 1.021 63 T CB 0.726 69.640 68.868 0.076 0.000 1.013 63 T HN 0.305 nan 8.240 nan 0.000 0.527 64 L N 1.748 122.718 121.223 -0.421 0.000 2.296 64 L HA 0.699 5.038 4.340 -0.001 0.000 0.286 64 L C 0.250 176.882 176.870 -0.398 0.000 1.023 64 L CA -0.677 53.705 54.840 -0.763 0.000 0.812 64 L CB 0.566 41.694 42.059 -1.552 0.000 1.223 64 L HN 1.005 nan 8.230 nan 0.000 0.421 65 A N 3.606 126.251 122.820 -0.291 0.000 2.511 65 A HA 0.585 4.905 4.320 -0.001 0.000 0.242 65 A C 0.423 177.895 177.584 -0.187 0.000 1.069 65 A CA 0.612 52.537 52.037 -0.187 0.000 0.763 65 A CB -0.469 18.444 19.000 -0.146 0.000 1.001 65 A HN 1.028 nan 8.150 nan 0.000 0.498 66 G N 0.922 109.643 108.800 -0.133 0.000 2.725 66 G HA2 0.647 4.607 3.960 -0.001 0.000 0.288 66 G HA3 0.647 4.607 3.960 -0.001 0.000 0.288 66 G C -2.238 172.617 174.900 -0.075 0.000 1.399 66 G CA -0.647 44.386 45.100 -0.111 0.000 0.859 66 G HN 0.345 nan 8.290 nan 0.000 0.479 67 P HA 0.057 nan 4.420 nan 0.000 0.222 67 P C 0.592 177.870 177.300 -0.037 0.000 1.153 67 P CA 0.876 63.948 63.100 -0.046 0.000 0.798 67 P CB 0.411 32.087 31.700 -0.040 0.000 0.796 68 K N 0.233 120.612 120.400 -0.035 0.000 2.814 68 K HA 0.469 4.788 4.320 -0.001 0.000 0.213 68 K C 0.723 177.306 176.600 -0.028 0.000 1.113 68 K CA 0.049 56.320 56.287 -0.027 0.000 1.145 68 K CB 0.164 32.652 32.500 -0.020 0.000 0.948 68 K HN 0.135 nan 8.250 nan 0.000 0.464 69 G N 1.400 110.178 108.800 -0.036 0.000 2.660 69 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.247 69 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.247 69 G C -2.861 172.011 174.900 -0.046 0.000 1.328 69 G CA -1.377 43.701 45.100 -0.036 0.000 0.884 69 G HN 0.006 nan 8.290 nan 0.000 0.531 70 P HA 0.427 nan 4.420 nan 0.000 0.268 70 P C -0.018 177.264 177.300 -0.030 0.000 1.205 70 P CA 0.083 63.156 63.100 -0.045 0.000 0.771 70 P CB 0.396 32.084 31.700 -0.020 0.000 0.858 71 I N 2.225 122.762 120.570 -0.054 0.000 2.339 71 I HA 0.175 4.344 4.170 -0.001 0.000 0.290 71 I C 0.560 176.764 176.117 0.146 0.000 0.994 71 I CA -0.439 60.865 61.300 0.007 0.000 1.191 71 I CB 1.200 39.169 38.000 -0.052 0.000 1.343 71 I HN 0.166 nan 8.210 nan 0.000 0.458 72 T N 5.845 120.494 114.554 0.158 0.000 2.919 72 T HA 0.111 4.460 4.350 -0.001 0.000 0.302 72 T C 0.177 175.032 174.700 0.258 0.000 1.031 72 T CA -0.444 61.770 62.100 0.191 0.000 1.127 72 T CB 0.449 69.376 68.868 0.097 0.000 0.952 72 T HN 0.491 nan 8.240 nan 0.000 0.540 73 Q N 1.895 121.808 119.800 0.188 0.000 2.361 73 Q HA 0.111 4.451 4.340 -0.001 0.000 0.276 73 Q C 1.206 177.184 176.000 -0.036 0.000 1.022 73 Q CA 0.003 55.760 55.803 -0.077 0.000 0.898 73 Q CB 0.420 29.011 28.738 -0.246 0.000 1.246 73 Q HN 0.762 nan 8.270 nan 0.000 0.410 74 M N 0.308 119.866 119.600 -0.070 0.000 2.461 74 M HA 0.218 4.698 4.480 -0.001 0.000 0.255 74 M C -0.553 175.772 176.300 0.042 0.000 1.137 74 M CA 0.648 55.939 55.300 -0.014 0.000 1.086 74 M CB 0.654 33.238 32.600 -0.027 0.000 1.356 74 M HN 0.479 nan 8.290 nan 0.000 0.487 75 Y N 0.628 120.829 120.300 -0.164 0.000 2.361 75 Y HA 0.594 5.144 4.550 -0.001 0.000 0.328 75 Y C -1.608 174.237 175.900 -0.092 0.000 1.044 75 Y CA -0.663 57.390 58.100 -0.079 0.000 1.085 75 Y CB 1.933 40.393 38.460 0.000 0.000 1.194 75 Y HN 0.061 nan 8.280 nan 0.000 0.438 76 T N 5.744 120.081 114.554 -0.363 0.000 2.930 76 T HA 0.250 4.599 4.350 -0.001 0.000 0.313 76 T C -1.107 173.344 174.700 -0.414 0.000 1.019 76 T CA -0.739 61.209 62.100 -0.254 0.000 1.004 76 T CB 0.255 69.041 68.868 -0.136 0.000 0.987 76 T HN 0.677 nan 8.240 nan 0.000 0.456 77 N N 3.009 121.510 118.700 -0.332 0.000 2.626 77 N HA 0.322 5.062 4.740 -0.001 0.000 0.249 77 N C 1.118 176.469 175.510 -0.265 0.000 1.021 77 N CA -0.413 52.460 53.050 -0.296 0.000 0.886 77 N CB 0.824 39.207 38.487 -0.174 0.000 1.149 77 N HN 0.195 nan 8.380 nan 0.000 0.517 78 V N 2.366 122.022 119.914 -0.430 0.000 2.343 78 V HA -0.210 3.910 4.120 -0.001 0.000 0.247 78 V C 1.463 177.374 176.094 -0.304 0.000 1.051 78 V CA 1.563 63.484 62.300 -0.632 0.000 1.036 78 V CB -0.282 31.139 31.823 -0.670 0.000 0.654 78 V HN 0.680 nan 8.190 nan 0.000 0.451 79 D N 0.223 120.507 120.400 -0.194 0.000 2.144 79 D HA -0.161 4.479 4.640 -0.001 0.000 0.200 79 D C 2.275 178.535 176.300 -0.066 0.000 0.978 79 D CA 1.436 55.368 54.000 -0.112 0.000 0.833 79 D CB -0.232 40.514 40.800 -0.089 0.000 0.961 79 D HN 0.750 nan 8.370 nan 0.000 0.470 80 Q N 0.401 120.175 119.800 -0.044 0.000 2.444 80 Q HA -0.007 4.333 4.340 -0.001 0.000 0.206 80 Q C -0.218 175.799 176.000 0.028 0.000 0.948 80 Q CA 0.432 56.235 55.803 0.000 0.000 0.946 80 Q CB 0.234 28.993 28.738 0.034 0.000 1.027 80 Q HN -0.148 nan 8.270 nan 0.000 0.513 81 D N -0.344 120.067 120.400 0.020 0.000 2.800 81 D HA -0.175 4.464 4.640 -0.001 0.000 0.232 81 D C -1.595 174.779 176.300 0.123 0.000 1.137 81 D CA 0.567 54.628 54.000 0.101 0.000 0.718 81 D CB -1.014 39.876 40.800 0.149 0.000 1.084 81 D HN 0.409 nan 8.370 nan 0.000 0.432 82 L N 0.229 121.537 121.223 0.141 0.000 2.385 82 L HA 0.756 5.096 4.340 -0.001 0.000 0.273 82 L C -0.741 176.304 176.870 0.293 0.000 0.990 82 L CA -0.893 54.081 54.840 0.223 0.000 0.821 82 L CB 2.026 44.245 42.059 0.267 0.000 1.279 82 L HN 0.069 nan 8.230 nan 0.000 0.412 83 V N 1.167 121.208 119.914 0.212 0.000 3.040 83 V HA 1.089 5.209 4.120 -0.001 0.000 0.312 83 V C -0.450 175.579 176.094 -0.109 0.000 1.115 83 V CA -0.028 62.307 62.300 0.058 0.000 0.998 83 V CB 1.707 33.387 31.823 -0.240 0.000 1.042 83 V HN 0.997 nan 8.190 nan 0.000 0.433 84 G N 2.158 110.727 108.800 -0.384 0.000 2.701 84 G HA2 0.618 4.578 3.960 -0.001 0.000 0.300 84 G HA3 0.618 4.578 3.960 -0.001 0.000 0.300 84 G C -1.433 173.077 174.900 -0.651 0.000 1.410 84 G CA -0.592 44.034 45.100 -0.789 0.000 1.014 84 G HN 0.746 nan 8.290 nan 0.000 0.509 85 W N 1.337 122.470 121.300 -0.278 0.000 2.570 85 W HA 0.382 5.041 4.660 -0.000 0.000 0.337 85 W C -2.181 174.202 176.519 -0.227 0.000 1.067 85 W CA -2.522 54.711 57.345 -0.187 0.000 1.229 85 W CB 1.753 31.147 29.460 -0.110 0.000 1.355 85 W HN 0.273 nan 8.180 nan 0.000 0.555 86 P HA -0.022 nan 4.420 nan 0.000 0.258 86 P C -0.023 177.287 177.300 0.017 0.000 1.172 86 P CA 0.571 63.672 63.100 0.002 0.000 0.762 86 P CB 0.015 31.725 31.700 0.016 0.000 0.764 87 A N 7.040 129.852 122.820 -0.013 0.000 2.520 87 A HA 0.340 4.660 4.320 -0.001 0.000 0.245 87 A C -1.627 175.947 177.584 -0.017 0.000 1.072 87 A CA -0.974 51.059 52.037 -0.008 0.000 0.761 87 A CB -1.062 17.934 19.000 -0.007 0.000 1.004 87 A HN 0.423 nan 8.150 nan 0.000 0.499 88 P HA 0.240 nan 4.420 nan 0.000 0.269 88 P C -2.724 174.559 177.300 -0.028 0.000 1.209 88 P CA -1.130 61.947 63.100 -0.040 0.000 0.776 88 P CB -0.421 31.241 31.700 -0.064 0.000 0.876 89 P HA 0.168 nan 4.420 nan 0.000 0.267 89 P C 0.991 178.280 177.300 -0.019 0.000 1.205 89 P CA 0.854 63.943 63.100 -0.017 0.000 0.765 89 P CB 0.119 31.810 31.700 -0.015 0.000 0.828 90 G N 1.781 110.572 108.800 -0.014 0.000 2.481 90 G HA2 -0.098 3.862 3.960 -0.001 0.000 0.200 90 G HA3 -0.098 3.862 3.960 -0.001 0.000 0.200 90 G C 0.349 175.240 174.900 -0.014 0.000 1.012 90 G CA -0.063 45.029 45.100 -0.014 0.000 0.676 90 G HN 0.812 nan 8.290 nan 0.000 0.488 91 A N 1.279 124.090 122.820 -0.015 0.000 2.511 91 A HA 0.586 4.906 4.320 -0.001 0.000 0.242 91 A C 0.704 178.286 177.584 -0.005 0.000 1.069 91 A CA 0.420 52.450 52.037 -0.011 0.000 0.763 91 A CB 0.029 19.026 19.000 -0.006 0.000 1.001 91 A HN 0.554 nan 8.150 nan 0.000 0.498 92 R N 2.348 122.845 120.500 -0.005 0.000 2.202 92 R HA 0.339 4.679 4.340 -0.001 0.000 0.334 92 R C -0.106 176.198 176.300 0.008 0.000 1.036 92 R CA -0.078 56.021 56.100 -0.002 0.000 0.878 92 R CB 1.120 31.414 30.300 -0.010 0.000 1.067 92 R HN 0.610 nan 8.270 nan 0.000 0.457 93 S N 4.073 119.780 115.700 0.011 0.000 2.513 93 S HA 0.352 4.822 4.470 -0.001 0.000 0.276 93 S C 0.221 174.828 174.600 0.010 0.000 1.254 93 S CA -0.617 57.597 58.200 0.023 0.000 1.053 93 S CB 0.499 63.714 63.200 0.025 0.000 0.958 93 S HN 0.427 nan 8.310 nan 0.000 0.491 94 M N 2.918 122.529 119.600 0.018 0.000 2.371 94 M HA 0.338 4.817 4.480 -0.001 0.000 0.301 94 M C 0.434 176.700 176.300 -0.056 0.000 1.173 94 M CA -0.611 54.681 55.300 -0.015 0.000 1.020 94 M CB 1.446 34.051 32.600 0.007 0.000 1.490 94 M HN 0.718 nan 8.290 nan 0.000 0.485 95 T N -0.601 113.854 114.554 -0.164 0.000 2.823 95 T HA 0.576 4.926 4.350 -0.001 0.000 0.279 95 T C -2.758 171.799 174.700 -0.238 0.000 0.998 95 T CA -2.093 59.863 62.100 -0.240 0.000 0.994 95 T CB 1.316 69.939 68.868 -0.409 0.000 0.960 95 T HN 0.252 nan 8.240 nan 0.000 0.448 96 P HA 0.136 nan 4.420 nan 0.000 0.267 96 P C -0.017 177.275 177.300 -0.013 0.000 1.201 96 P CA -0.553 62.505 63.100 -0.070 0.000 0.775 96 P CB 0.186 31.850 31.700 -0.059 0.000 0.854 97 C N 2.745 122.079 119.300 0.056 0.000 2.330 97 C HA 0.499 4.959 4.460 -0.001 0.000 0.344 97 C C 1.544 176.580 174.990 0.077 0.000 1.273 97 C CA 0.567 59.664 59.018 0.131 0.000 1.879 97 C CB -0.387 27.423 27.740 0.116 0.000 2.376 97 C HN 0.773 nan 8.230 nan 0.000 0.534 98 T N 0.735 115.343 114.554 0.090 0.000 2.975 98 T HA -0.017 4.333 4.350 -0.001 0.000 0.257 98 T C 1.584 176.309 174.700 0.042 0.000 1.003 98 T CA 0.774 62.906 62.100 0.053 0.000 0.932 98 T CB -0.756 68.143 68.868 0.050 0.000 1.087 98 T HN 1.047 nan 8.240 nan 0.000 0.512 99 C N 2.031 121.356 119.300 0.042 0.000 2.432 99 C HA 0.454 4.914 4.460 -0.001 0.000 0.282 99 C C 2.491 177.490 174.990 0.015 0.000 1.388 99 C CA 0.046 59.075 59.018 0.019 0.000 1.777 99 C CB -1.783 25.956 27.740 -0.003 0.000 1.882 99 C HN 0.972 nan 8.230 nan 0.000 0.520 100 G N 0.810 109.622 108.800 0.021 0.000 2.153 100 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.252 100 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.252 100 G C 0.271 175.179 174.900 0.013 0.000 0.994 100 G CA 0.772 45.884 45.100 0.020 0.000 0.698 100 G HN 1.233 nan 8.290 nan 0.000 0.521 101 S N -0.637 115.066 115.700 0.006 0.000 2.558 101 S HA 0.402 4.872 4.470 -0.001 0.000 0.291 101 S C 1.581 176.178 174.600 -0.006 0.000 1.306 101 S CA 0.883 59.082 58.200 -0.002 0.000 1.056 101 S CB 0.840 64.037 63.200 -0.006 0.000 0.836 101 S HN 0.559 nan 8.310 nan 0.000 0.504 102 S N 2.123 117.815 115.700 -0.012 0.000 2.556 102 S HA 0.130 4.600 4.470 -0.001 0.000 0.216 102 S C -0.356 174.210 174.600 -0.058 0.000 0.970 102 S CA -0.217 57.972 58.200 -0.019 0.000 0.912 102 S CB 0.004 63.200 63.200 -0.007 0.000 0.790 102 S HN 0.716 nan 8.310 nan 0.000 0.504 103 D N 2.337 122.693 120.400 -0.074 0.000 2.441 103 D HA 0.313 4.953 4.640 -0.001 0.000 0.221 103 D C -0.352 175.806 176.300 -0.237 0.000 1.156 103 D CA 0.111 54.024 54.000 -0.145 0.000 0.896 103 D CB 0.733 41.469 40.800 -0.105 0.000 1.028 103 D HN 0.254 nan 8.370 nan 0.000 0.509 104 L N 1.560 122.587 121.223 -0.325 0.000 2.331 104 L HA 0.499 4.839 4.340 -0.001 0.000 0.268 104 L C -0.712 175.783 176.870 -0.625 0.000 1.015 104 L CA -1.091 53.555 54.840 -0.323 0.000 0.807 104 L CB 1.097 43.020 42.059 -0.227 0.000 1.293 104 L HN 0.212 nan 8.230 nan 0.000 0.451 105 Y N 0.957 121.212 120.300 -0.076 0.000 2.391 105 Y HA 0.450 5.000 4.550 -0.000 0.000 0.341 105 Y C -0.474 175.376 175.900 -0.084 0.000 0.965 105 Y CA -0.670 57.393 58.100 -0.062 0.000 1.067 105 Y CB 2.021 40.457 38.460 -0.041 0.000 1.199 105 Y HN 0.245 nan 8.280 nan 0.000 0.450 106 L N 4.303 125.547 121.223 0.036 0.000 2.275 106 L HA 0.671 5.010 4.340 -0.001 0.000 0.288 106 L C -1.039 175.843 176.870 0.021 0.000 1.046 106 L CA -0.544 54.280 54.840 -0.026 0.000 0.805 106 L CB 0.948 42.924 42.059 -0.138 0.000 1.193 106 L HN 0.434 nan 8.230 nan 0.000 0.426 107 V N 4.417 124.339 119.914 0.015 0.000 2.383 107 V HA 0.457 4.576 4.120 -0.001 0.000 0.275 107 V C 0.662 176.752 176.094 -0.007 0.000 1.036 107 V CA -0.213 62.098 62.300 0.018 0.000 0.889 107 V CB 0.930 32.762 31.823 0.014 0.000 0.985 107 V HN 0.946 nan 8.190 nan 0.000 0.459 108 T N 1.995 116.542 114.554 -0.012 0.000 2.897 108 T HA 0.338 4.687 4.350 -0.001 0.000 0.278 108 T C 1.080 175.701 174.700 -0.130 0.000 0.981 108 T CA -0.608 61.438 62.100 -0.090 0.000 0.973 108 T CB 1.293 70.069 68.868 -0.153 0.000 1.092 108 T HN 0.523 nan 8.240 nan 0.000 0.543 109 R N -0.438 119.898 120.500 -0.273 0.000 2.152 109 R HA -0.106 4.234 4.340 -0.001 0.000 0.232 109 R C 1.213 177.310 176.300 -0.339 0.000 1.117 109 R CA 1.157 57.066 56.100 -0.317 0.000 0.981 109 R CB -0.345 29.716 30.300 -0.398 0.000 0.870 109 R HN 0.719 nan 8.270 nan 0.000 0.451 110 H N -0.563 118.481 119.070 -0.043 0.000 2.555 110 H HA 0.208 4.764 4.556 -0.001 0.000 0.283 110 H C 0.804 176.161 175.328 0.048 0.000 1.037 110 H CA 0.564 56.622 56.048 0.017 0.000 1.169 110 H CB 0.416 30.211 29.762 0.055 0.000 1.375 110 H HN 0.288 nan 8.280 nan 0.000 0.582 111 A N 1.090 123.955 122.820 0.075 0.000 2.798 111 A HA -0.216 4.103 4.320 -0.001 0.000 0.282 111 A C -0.163 177.489 177.584 0.113 0.000 1.464 111 A CA 0.924 53.004 52.037 0.072 0.000 0.844 111 A CB -1.668 17.379 19.000 0.077 0.000 1.006 111 A HN 0.413 nan 8.150 nan 0.000 0.577 112 D N -0.893 119.606 120.400 0.165 0.000 2.312 112 D HA 0.492 5.132 4.640 -0.001 0.000 0.248 112 D C 0.132 176.510 176.300 0.130 0.000 1.086 112 D CA -0.013 54.091 54.000 0.173 0.000 0.948 112 D CB 1.435 42.401 40.800 0.277 0.000 1.162 112 D HN 0.234 nan 8.370 nan 0.000 0.446 113 V N 2.752 122.735 119.914 0.114 0.000 2.304 113 V HA 0.276 4.396 4.120 -0.001 0.000 0.278 113 V C 0.276 176.474 176.094 0.173 0.000 1.018 113 V CA -0.714 61.656 62.300 0.116 0.000 0.814 113 V CB 0.496 32.349 31.823 0.050 0.000 1.021 113 V HN 0.345 nan 8.190 nan 0.000 0.440 114 I N 2.742 123.405 120.570 0.156 0.000 2.460 114 I HA 0.704 4.874 4.170 -0.001 0.000 0.298 114 I C -2.730 173.421 176.117 0.058 0.000 0.989 114 I CA -2.820 58.546 61.300 0.111 0.000 1.173 114 I CB 2.177 40.230 38.000 0.088 0.000 1.338 114 I HN 0.282 nan 8.210 nan 0.000 0.456 115 P HA 0.255 nan 4.420 nan 0.000 0.276 115 P C -0.816 176.392 177.300 -0.152 0.000 1.243 115 P CA -0.088 62.917 63.100 -0.157 0.000 0.768 115 P CB 1.243 32.881 31.700 -0.105 0.000 0.856 116 V N 4.627 124.405 119.914 -0.227 0.000 2.656 116 V HA 0.432 4.552 4.120 -0.001 0.000 0.307 116 V C 0.218 176.229 176.094 -0.138 0.000 1.051 116 V CA -0.794 61.422 62.300 -0.140 0.000 0.893 116 V CB 2.324 34.070 31.823 -0.128 0.000 0.999 116 V HN 0.418 nan 8.190 nan 0.000 0.426 117 R N 3.420 123.877 120.500 -0.072 0.000 2.265 117 R HA 0.444 4.783 4.340 -0.001 0.000 0.319 117 R C 0.088 176.388 176.300 -0.001 0.000 1.006 117 R CA -0.697 55.371 56.100 -0.053 0.000 0.880 117 R CB 0.821 31.101 30.300 -0.034 0.000 1.077 117 R HN 0.720 nan 8.270 nan 0.000 0.454 118 R N 3.076 123.579 120.500 0.005 0.000 2.522 118 R HA -0.041 4.299 4.340 -0.001 0.000 0.284 118 R C 0.257 176.601 176.300 0.073 0.000 1.032 118 R CA 0.425 56.573 56.100 0.081 0.000 1.049 118 R CB 0.577 30.926 30.300 0.083 0.000 0.956 118 R HN 0.565 nan 8.270 nan 0.000 0.422 119 R N 1.314 121.872 120.500 0.097 0.000 2.476 119 R HA 0.307 4.647 4.340 -0.001 0.000 0.276 119 R C -0.197 176.129 176.300 0.042 0.000 0.941 119 R CA 0.420 56.554 56.100 0.057 0.000 1.088 119 R CB 1.728 32.056 30.300 0.048 0.000 1.216 119 R HN 0.864 nan 8.270 nan 0.000 0.533 120 G N -1.511 107.321 108.800 0.053 0.000 2.321 120 G HA2 -0.005 3.955 3.960 -0.001 0.000 0.296 120 G HA3 -0.005 3.955 3.960 -0.001 0.000 0.296 120 G C -0.748 174.152 174.900 0.000 0.000 1.287 120 G CA -0.458 44.649 45.100 0.011 0.000 0.846 120 G HN -0.065 nan 8.290 nan 0.000 0.508 121 D N 0.058 120.428 120.400 -0.050 0.000 2.104 121 D HA -0.131 4.509 4.640 -0.001 0.000 0.194 121 D C 2.305 178.428 176.300 -0.295 0.000 0.994 121 D CA 2.326 56.277 54.000 -0.082 0.000 0.830 121 D CB -0.024 40.723 40.800 -0.088 0.000 0.959 121 D HN 0.551 nan 8.370 nan 0.000 0.452 122 S N -1.326 114.102 115.700 -0.454 0.000 2.730 122 S HA 0.321 4.791 4.470 -0.001 0.000 0.244 122 S C 0.384 174.463 174.600 -0.870 0.000 1.022 122 S CA -0.679 56.980 58.200 -0.902 0.000 1.014 122 S CB 1.002 63.934 63.200 -0.446 0.000 0.963 122 S HN -0.059 nan 8.310 nan 0.000 0.540 123 R N 0.263 120.514 120.500 -0.416 0.000 2.686 123 R HA 0.753 5.093 4.340 -0.001 0.000 0.283 123 R C -0.547 175.909 176.300 0.260 0.000 0.978 123 R CA 0.074 56.158 56.100 -0.026 0.000 0.897 123 R CB 1.833 32.122 30.300 -0.018 0.000 1.192 123 R HN 0.298 nan 8.270 nan 0.000 0.457 124 G N 0.753 109.732 108.800 0.298 0.000 2.706 124 G HA2 0.415 4.374 3.960 -0.001 0.000 0.297 124 G HA3 0.415 4.374 3.960 -0.001 0.000 0.297 124 G C -1.424 173.546 174.900 0.116 0.000 1.403 124 G CA -0.668 44.557 45.100 0.209 0.000 0.954 124 G HN 0.634 nan 8.290 nan 0.000 0.500 125 S N 1.133 116.870 115.700 0.061 0.000 2.541 125 S HA 0.622 5.091 4.470 -0.001 0.000 0.283 125 S C -0.128 174.479 174.600 0.012 0.000 1.196 125 S CA -0.817 57.406 58.200 0.038 0.000 1.062 125 S CB 1.473 64.689 63.200 0.025 0.000 1.009 125 S HN 0.394 nan 8.310 nan 0.000 0.502 126 L N 3.558 124.789 121.223 0.013 0.000 2.410 126 L HA 0.210 4.549 4.340 -0.001 0.000 0.273 126 L C 1.434 178.296 176.870 -0.013 0.000 1.144 126 L CA -0.205 54.632 54.840 -0.006 0.000 0.863 126 L CB -0.048 42.014 42.059 0.006 0.000 1.140 126 L HN 0.852 nan 8.230 nan 0.000 0.463 127 L N 1.312 122.518 121.223 -0.029 0.000 2.083 127 L HA -0.089 4.250 4.340 -0.001 0.000 0.209 127 L C 0.611 177.468 176.870 -0.020 0.000 1.083 127 L CA 1.034 55.858 54.840 -0.028 0.000 0.752 127 L CB -0.271 41.764 42.059 -0.040 0.000 0.899 127 L HN 0.591 nan 8.230 nan 0.000 0.433 128 S N -0.508 115.179 115.700 -0.022 0.000 2.552 128 S HA 0.443 4.912 4.470 -0.001 0.000 0.314 128 S C -2.292 172.297 174.600 -0.019 0.000 1.099 128 S CA -1.086 57.100 58.200 -0.023 0.000 1.070 128 S CB 1.974 65.153 63.200 -0.035 0.000 0.998 128 S HN -0.069 nan 8.310 nan 0.000 0.474 129 P HA 0.278 nan 4.420 nan 0.000 0.267 129 P C -0.563 176.731 177.300 -0.010 0.000 1.200 129 P CA -0.358 62.743 63.100 0.002 0.000 0.772 129 P CB 0.481 32.185 31.700 0.007 0.000 0.855 130 R N 2.349 122.860 120.500 0.018 0.000 2.803 130 R HA 0.546 4.886 4.340 -0.001 0.000 0.276 130 R C -2.633 173.710 176.300 0.071 0.000 0.978 130 R CA -2.889 53.220 56.100 0.015 0.000 0.939 130 R CB -0.070 30.277 30.300 0.079 0.000 1.179 130 R HN 0.244 nan 8.270 nan 0.000 0.472 131 P HA -0.037 nan 4.420 nan 0.000 0.268 131 P C 1.046 178.448 177.300 0.171 0.000 1.205 131 P CA -0.099 63.065 63.100 0.107 0.000 0.771 131 P CB 0.658 32.416 31.700 0.095 0.000 0.858 132 V N 3.112 123.112 119.914 0.143 0.000 2.469 132 V HA -0.273 3.847 4.120 -0.001 0.000 0.251 132 V C 2.097 178.295 176.094 0.173 0.000 1.064 132 V CA 2.894 65.290 62.300 0.161 0.000 1.066 132 V CB -1.220 30.677 31.823 0.124 0.000 0.667 132 V HN 0.744 nan 8.190 nan 0.000 0.461 133 S N -0.736 115.058 115.700 0.157 0.000 2.400 133 S HA -0.330 4.140 4.470 -0.001 0.000 0.232 133 S C 1.999 176.719 174.600 0.201 0.000 1.025 133 S CA 1.966 60.258 58.200 0.153 0.000 0.993 133 S CB -1.007 62.269 63.200 0.127 0.000 0.808 133 S HN 0.823 nan 8.310 nan 0.000 0.478 134 Y N 1.620 121.993 120.300 0.122 0.000 2.242 134 Y HA 0.100 4.650 4.550 -0.001 0.000 0.291 134 Y C 1.839 177.885 175.900 0.243 0.000 1.137 134 Y CA 0.985 59.182 58.100 0.163 0.000 1.181 134 Y CB -0.362 38.150 38.460 0.086 0.000 0.989 134 Y HN 0.231 nan 8.280 nan 0.000 0.527 135 L N 0.587 121.850 121.223 0.066 0.000 2.341 135 L HA -0.017 4.322 4.340 -0.001 0.000 0.214 135 L C 0.844 177.797 176.870 0.139 0.000 1.115 135 L CA 0.797 55.667 54.840 0.050 0.000 0.820 135 L CB -0.912 41.288 42.059 0.235 0.000 0.944 135 L HN -0.083 nan 8.230 nan 0.000 0.452 136 K N 0.619 121.099 120.400 0.133 0.000 2.511 136 K HA 0.173 4.493 4.320 -0.001 0.000 0.280 136 K C 1.241 177.889 176.600 0.080 0.000 1.008 136 K CA 0.923 57.284 56.287 0.124 0.000 1.050 136 K CB -0.281 32.286 32.500 0.111 0.000 0.889 136 K HN 0.332 nan 8.250 nan 0.000 0.484 137 G N 1.887 110.751 108.800 0.105 0.000 2.179 137 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.260 137 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.260 137 G C 0.881 175.823 174.900 0.071 0.000 0.977 137 G CA 0.581 45.727 45.100 0.078 0.000 0.641 137 G HN 0.514 nan 8.290 nan 0.000 0.533 138 S N 0.129 115.910 115.700 0.135 0.000 2.535 138 S HA 0.343 4.813 4.470 -0.001 0.000 0.214 138 S C 1.308 176.132 174.600 0.373 0.000 0.980 138 S CA 0.579 58.894 58.200 0.192 0.000 0.907 138 S CB 0.272 63.553 63.200 0.135 0.000 0.790 138 S HN 0.593 nan 8.310 nan 0.000 0.510 139 S N 1.244 117.112 115.700 0.281 0.000 2.593 139 S HA 0.334 4.803 4.470 -0.001 0.000 0.300 139 S C 1.415 176.125 174.600 0.183 0.000 1.267 139 S CA 0.817 59.078 58.200 0.101 0.000 1.065 139 S CB 0.356 63.561 63.200 0.008 0.000 0.807 139 S HN 0.726 nan 8.310 nan 0.000 0.499 140 G N 2.362 111.262 108.800 0.167 0.000 2.213 140 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.236 140 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.236 140 G C 0.401 175.433 174.900 0.220 0.000 0.991 140 G CA -0.160 45.061 45.100 0.201 0.000 0.629 140 G HN 1.120 nan 8.290 nan 0.000 0.517 141 G N 0.757 109.705 108.800 0.246 0.000 2.599 141 G HA2 0.596 4.555 3.960 -0.001 0.000 0.264 141 G HA3 0.596 4.555 3.960 -0.001 0.000 0.264 141 G C -2.173 172.826 174.900 0.164 0.000 1.200 141 G CA -0.368 44.836 45.100 0.175 0.000 0.896 141 G HN 0.316 nan 8.290 nan 0.000 0.536 142 P HA 0.308 nan 4.420 nan 0.000 0.290 142 P C -0.916 176.391 177.300 0.012 0.000 1.276 142 P CA -0.545 62.589 63.100 0.058 0.000 0.808 142 P CB 1.792 33.520 31.700 0.046 0.000 0.966 143 L N 4.169 125.360 121.223 -0.054 0.000 2.260 143 L HA 0.305 4.645 4.340 -0.001 0.000 0.289 143 L C 0.160 176.974 176.870 -0.094 0.000 1.057 143 L CA -0.290 54.461 54.840 -0.149 0.000 0.811 143 L CB 0.516 42.316 42.059 -0.433 0.000 1.184 143 L HN 0.222 nan 8.230 nan 0.000 0.429 144 L N 3.101 124.323 121.223 -0.002 0.000 2.334 144 L HA 0.569 4.908 4.340 -0.001 0.000 0.273 144 L C 0.142 177.080 176.870 0.112 0.000 1.013 144 L CA -0.651 54.226 54.840 0.063 0.000 0.816 144 L CB 1.587 43.704 42.059 0.097 0.000 1.278 144 L HN 0.757 nan 8.230 nan 0.000 0.431 145 C N 0.898 120.254 119.300 0.092 0.000 2.470 145 C HA 0.516 4.975 4.460 -0.001 0.000 0.350 145 C C -1.147 173.941 174.990 0.164 0.000 1.341 145 C CA -1.175 57.900 59.018 0.095 0.000 2.440 145 C CB 0.592 28.352 27.740 0.032 0.000 2.295 145 C HN 0.752 nan 8.230 nan 0.000 0.645 146 P HA -0.087 nan 4.420 nan 0.000 0.219 146 P C 1.574 178.872 177.300 -0.003 0.000 1.146 146 P CA 2.343 65.547 63.100 0.173 0.000 0.808 146 P CB -0.214 31.576 31.700 0.151 0.000 0.779 147 S N -1.957 113.701 115.700 -0.070 0.000 2.603 147 S HA 0.255 4.725 4.470 -0.001 0.000 0.220 147 S C 1.569 176.097 174.600 -0.121 0.000 0.967 147 S CA 0.525 58.627 58.200 -0.163 0.000 0.920 147 S CB -1.168 61.821 63.200 -0.353 0.000 0.773 147 S HN 0.282 nan 8.310 nan 0.000 0.529 148 G N 0.483 109.267 108.800 -0.027 0.000 2.141 148 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.231 148 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.231 148 G C -0.102 174.923 174.900 0.209 0.000 0.984 148 G CA 0.007 45.139 45.100 0.052 0.000 0.660 148 G HN 0.715 nan 8.290 nan 0.000 0.525 149 H N -0.996 118.076 119.070 0.003 0.000 2.495 149 H HA 0.524 5.080 4.556 -0.001 0.000 0.350 149 H C -0.097 175.229 175.328 -0.004 0.000 1.202 149 H CA -0.746 55.303 56.048 0.001 0.000 1.322 149 H CB 1.974 31.737 29.762 0.002 0.000 1.544 149 H HN 0.064 nan 8.280 nan 0.000 0.565 150 V N 3.012 122.982 119.914 0.094 0.000 2.383 150 V HA -0.029 4.091 4.120 -0.001 0.000 0.275 150 V C 1.194 177.288 176.094 -0.000 0.000 1.036 150 V CA -0.136 62.179 62.300 0.025 0.000 0.889 150 V CB 1.179 33.001 31.823 -0.002 0.000 0.985 150 V HN 0.712 nan 8.190 nan 0.000 0.459 151 V N 2.515 122.408 119.914 -0.036 0.000 2.949 151 V HA 0.703 4.823 4.120 -0.001 0.000 0.245 151 V C 0.723 176.795 176.094 -0.036 0.000 1.086 151 V CA 1.403 63.673 62.300 -0.049 0.000 1.097 151 V CB 0.212 31.979 31.823 -0.093 0.000 0.762 151 V HN 0.979 nan 8.190 nan 0.000 0.470 152 G N -0.514 108.233 108.800 -0.088 0.000 2.490 152 G HA2 0.580 4.540 3.960 -0.001 0.000 0.308 152 G HA3 0.580 4.540 3.960 -0.001 0.000 0.308 152 G C -2.178 172.751 174.900 0.048 0.000 1.286 152 G CA -0.401 44.735 45.100 0.059 0.000 0.825 152 G HN 0.164 nan 8.290 nan 0.000 0.479 153 I N -0.094 120.578 120.570 0.169 0.000 2.647 153 I HA 0.552 4.722 4.170 -0.001 0.000 0.295 153 I C -0.884 175.417 176.117 0.308 0.000 1.078 153 I CA -0.773 60.636 61.300 0.182 0.000 1.048 153 I CB 2.165 40.244 38.000 0.132 0.000 1.239 153 I HN 0.479 nan 8.210 nan 0.000 0.421 154 F N 6.051 126.081 119.950 0.134 0.000 2.484 154 F HA 0.359 4.885 4.527 -0.001 0.000 0.360 154 F C 1.080 176.985 175.800 0.175 0.000 1.101 154 F CA 0.205 58.306 58.000 0.169 0.000 1.251 154 F CB 0.646 39.717 39.000 0.119 0.000 1.132 154 F HN 0.555 nan 8.300 nan 0.000 0.570 155 R N 3.450 123.820 120.500 -0.215 0.000 2.243 155 R HA 0.635 4.975 4.340 -0.001 0.000 0.193 155 R C -0.891 175.129 176.300 -0.466 0.000 0.933 155 R CA 0.632 56.602 56.100 -0.216 0.000 1.105 155 R CB 0.442 30.743 30.300 0.001 0.000 1.169 155 R HN 0.725 nan 8.270 nan 0.000 0.599 156 A N 0.088 122.608 122.820 -0.500 0.000 2.605 156 A HA 0.691 5.010 4.320 -0.001 0.000 0.294 156 A C -1.729 175.904 177.584 0.083 0.000 1.062 156 A CA -0.427 51.441 52.037 -0.281 0.000 0.682 156 A CB 1.256 20.162 19.000 -0.156 0.000 1.278 156 A HN 0.259 nan 8.150 nan 0.000 0.410 157 A N 0.280 123.195 122.820 0.158 0.000 2.301 157 A HA 0.626 4.945 4.320 -0.001 0.000 0.298 157 A C 0.038 177.707 177.584 0.141 0.000 1.185 157 A CA 0.025 52.220 52.037 0.264 0.000 0.830 157 A CB 0.661 19.811 19.000 0.250 0.000 1.112 157 A HN 2.180 nan 8.150 nan 0.000 0.508 158 V N 4.123 124.117 119.914 0.134 0.000 2.333 158 V HA 0.606 4.726 4.120 -0.001 0.000 0.274 158 V C -0.221 175.917 176.094 0.073 0.000 1.028 158 V CA -0.301 62.048 62.300 0.081 0.000 0.851 158 V CB -0.369 31.491 31.823 0.063 0.000 1.000 158 V HN 1.372 nan 8.190 nan 0.000 0.456 159 C N 3.358 122.693 119.300 0.059 0.000 2.994 159 C HA 0.967 5.426 4.460 -0.001 0.000 0.304 159 C C -0.222 174.792 174.990 0.041 0.000 1.273 159 C CA -0.266 58.787 59.018 0.057 0.000 1.537 159 C CB 1.146 28.928 27.740 0.071 0.000 2.001 159 C HN 0.895 nan 8.230 nan 0.000 0.471 160 T N 1.067 115.643 114.554 0.037 0.000 2.971 160 T HA 0.634 4.984 4.350 -0.001 0.000 0.304 160 T C -0.251 174.467 174.700 0.029 0.000 1.038 160 T CA -0.702 61.415 62.100 0.029 0.000 1.007 160 T CB 1.156 70.037 68.868 0.023 0.000 1.055 160 T HN 0.954 nan 8.240 nan 0.000 0.451 161 R N 1.383 121.898 120.500 0.026 0.000 3.525 161 R HA -0.197 4.143 4.340 -0.001 0.000 0.276 161 R C 1.147 177.466 176.300 0.032 0.000 1.116 161 R CA 0.795 56.910 56.100 0.025 0.000 0.745 161 R CB -2.120 28.192 30.300 0.020 0.000 1.185 161 R HN 1.476 nan 8.270 nan 0.000 0.454 162 G N -1.142 107.681 108.800 0.039 0.000 2.143 162 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.249 162 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.249 162 G C -0.043 174.892 174.900 0.058 0.000 0.981 162 G CA 0.105 45.235 45.100 0.050 0.000 0.665 162 G HN 0.840 nan 8.290 nan 0.000 0.528 163 V N -0.655 119.290 119.914 0.052 0.000 2.495 163 V HA 0.903 5.022 4.120 -0.001 0.000 0.298 163 V C 0.170 176.301 176.094 0.062 0.000 1.031 163 V CA -0.008 62.325 62.300 0.055 0.000 0.871 163 V CB 1.604 33.450 31.823 0.037 0.000 0.988 163 V HN 1.662 nan 8.190 nan 0.000 0.432 164 A N 4.921 127.788 122.820 0.079 0.000 2.274 164 A HA 0.685 5.005 4.320 -0.001 0.000 0.309 164 A C 0.415 178.041 177.584 0.069 0.000 1.226 164 A CA -0.515 51.577 52.037 0.091 0.000 0.853 164 A CB 0.952 20.030 19.000 0.131 0.000 1.146 164 A HN 0.998 nan 8.150 nan 0.000 0.518 165 K N 0.836 121.273 120.400 0.062 0.000 2.380 165 K HA 0.484 4.804 4.320 -0.001 0.000 0.198 165 K C 0.300 176.931 176.600 0.051 0.000 1.070 165 K CA 0.946 57.260 56.287 0.045 0.000 1.040 165 K CB 0.909 33.430 32.500 0.035 0.000 0.903 165 K HN 0.843 nan 8.250 nan 0.000 0.549 166 A N 0.224 123.089 122.820 0.074 0.000 2.581 166 A HA 0.644 4.963 4.320 -0.001 0.000 0.290 166 A C -1.615 176.057 177.584 0.145 0.000 1.119 166 A CA -0.752 51.339 52.037 0.090 0.000 0.670 166 A CB 1.214 20.262 19.000 0.079 0.000 1.280 166 A HN -0.032 nan 8.150 nan 0.000 0.425 167 V N -1.396 118.631 119.914 0.188 0.000 2.789 167 V HA 0.714 4.833 4.120 -0.001 0.000 0.311 167 V C -0.949 175.342 176.094 0.328 0.000 1.073 167 V CA -0.684 61.812 62.300 0.327 0.000 0.921 167 V CB 1.940 33.961 31.823 0.330 0.000 1.009 167 V HN 0.870 nan 8.190 nan 0.000 0.426 168 D N 3.210 123.790 120.400 0.300 0.000 2.177 168 D HA 0.594 5.233 4.640 -0.001 0.000 0.247 168 D C -1.128 175.330 176.300 0.263 0.000 1.063 168 D CA -0.092 53.999 54.000 0.152 0.000 0.867 168 D CB 1.761 42.585 40.800 0.041 0.000 1.168 168 D HN 0.632 nan 8.370 nan 0.000 0.445 169 F N 0.993 121.009 119.950 0.111 0.000 2.629 169 F HA 0.567 5.094 4.527 -0.000 0.000 0.316 169 F C -1.079 174.749 175.800 0.046 0.000 1.081 169 F CA -1.263 56.805 58.000 0.113 0.000 0.954 169 F CB 0.730 39.814 39.000 0.139 0.000 1.337 169 F HN 0.057 nan 8.300 nan 0.000 0.474 170 I N 3.337 124.048 120.570 0.235 0.000 2.297 170 I HA 0.343 4.513 4.170 -0.001 0.000 0.291 170 I C -2.355 173.863 176.117 0.169 0.000 1.033 170 I CA -2.094 59.258 61.300 0.086 0.000 1.253 170 I CB 1.126 39.157 38.000 0.051 0.000 1.396 170 I HN 0.316 nan 8.210 nan 0.000 0.476 171 P HA -0.046 nan 4.420 nan 0.000 0.269 171 P C 0.834 178.138 177.300 0.007 0.000 1.209 171 P CA -0.045 63.149 63.100 0.157 0.000 0.776 171 P CB 1.071 32.811 31.700 0.067 0.000 0.876 172 V N 2.141 122.050 119.914 -0.009 0.000 2.913 172 V HA -0.210 3.909 4.120 -0.001 0.000 0.260 172 V C 1.683 177.679 176.094 -0.164 0.000 1.098 172 V CA 1.903 64.123 62.300 -0.133 0.000 1.121 172 V CB -1.042 30.725 31.823 -0.092 0.000 0.714 172 V HN 0.461 nan 8.190 nan 0.000 0.487 173 E N -0.061 120.082 120.200 -0.095 0.000 2.150 173 E HA -0.135 4.214 4.350 -0.001 0.000 0.193 173 E C 2.414 178.941 176.600 -0.121 0.000 0.985 173 E CA 1.445 57.791 56.400 -0.089 0.000 0.814 173 E CB -0.297 29.377 29.700 -0.043 0.000 0.752 173 E HN 0.561 nan 8.360 nan 0.000 0.466 174 S N 0.132 115.748 115.700 -0.139 0.000 2.399 174 S HA -0.068 4.402 4.470 -0.001 0.000 0.231 174 S C 0.954 175.370 174.600 -0.307 0.000 1.022 174 S CA 0.687 58.797 58.200 -0.150 0.000 0.983 174 S CB -0.115 63.016 63.200 -0.116 0.000 0.803 174 S HN 0.177 nan 8.310 nan 0.000 0.480 175 M N 0.000 119.284 119.600 -0.527 0.000 2.572 175 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 175 M CA 0.000 54.718 55.300 -0.970 0.000 0.988 175 M CB 0.000 31.758 32.600 -1.403 0.000 1.302 175 M HN 0.000 nan 8.290 nan 0.000 0.411