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 1bcy_1_A DATA FIRST_RESID 2 DATA SEQUENCE ALRGTVTDFS GFDGRADAEV LRKAMKGLGT DEDSILNLLT ARSNAQRQQI DATA SEQUENCE AEEFKTLFGR DLVNDMKSEL KGKFEKLIVA LMKPSRLYDA YELKHALKGA DATA SEQUENCE GTDEKVLTEI IASRTPEELR AIKQAYEEEY GSNLEDDVVG DTSGYYQRML DATA SEQUENCE VVLLQANRDP DTAIDDAQVE LDAQALFQAG ELKWGTDEEK FITILGTRSV DATA SEQUENCE SHLRRVFDKY MTISGFQIEE TIDRETSGNL ENLLLAVVKS IRSIPAYLAE DATA SEQUENCE TLYYAMKGAG TDDHTLIRVI VSRSEIDLFN IRKEFRKNFA TSLYSMIKGD DATA SEQUENCE TSGDYKKALL LLCGGEDD 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.643 177.584 0.099 0.000 1.274 2 A CA 0.000 52.080 52.037 0.072 0.000 0.836 2 A CB 0.000 19.037 19.000 0.061 0.000 0.831 3 L N 1.911 123.187 121.223 0.088 0.000 2.397 3 L HA 0.607 4.947 4.340 -0.001 0.000 0.271 3 L C 0.363 177.299 176.870 0.110 0.000 1.148 3 L CA 0.693 55.597 54.840 0.107 0.000 0.825 3 L CB 0.486 42.596 42.059 0.085 0.000 1.117 3 L HN 0.442 nan 8.230 nan 0.000 0.456 4 R N 1.302 121.898 120.500 0.160 0.000 2.535 4 R HA 0.552 4.891 4.340 -0.001 0.000 0.274 4 R C -0.393 176.012 176.300 0.174 0.000 1.090 4 R CA -0.640 55.538 56.100 0.130 0.000 0.930 4 R CB 2.006 32.350 30.300 0.074 0.000 1.223 4 R HN 0.830 nan 8.270 nan 0.000 0.441 5 G N -0.437 108.422 108.800 0.098 0.000 2.531 5 G HA2 0.287 4.246 3.960 -0.001 0.000 0.313 5 G HA3 0.287 4.246 3.960 -0.001 0.000 0.313 5 G C 0.757 175.712 174.900 0.092 0.000 1.238 5 G CA -0.240 44.920 45.100 0.101 0.000 0.994 5 G HN 0.561 nan 8.290 nan 0.000 0.493 6 T N -3.295 111.309 114.554 0.084 0.000 3.040 6 T HA 0.284 4.633 4.350 -0.001 0.000 0.250 6 T C 0.292 175.011 174.700 0.032 0.000 1.058 6 T CA -0.006 62.138 62.100 0.073 0.000 0.988 6 T CB 0.262 69.185 68.868 0.093 0.000 0.993 6 T HN 0.224 nan 8.240 nan 0.000 0.519 7 V N 2.768 122.692 119.914 0.017 0.000 2.448 7 V HA 0.612 4.731 4.120 -0.001 0.000 0.295 7 V C -0.065 176.028 176.094 -0.003 0.000 1.025 7 V CA -0.657 61.644 62.300 0.001 0.000 0.859 7 V CB 1.704 33.517 31.823 -0.016 0.000 0.988 7 V HN 0.567 nan 8.190 nan 0.000 0.431 8 T N 0.816 115.371 114.554 0.002 0.000 2.858 8 T HA 0.465 4.814 4.350 -0.001 0.000 0.285 8 T C -0.809 173.895 174.700 0.007 0.000 1.052 8 T CA -0.925 61.175 62.100 0.001 0.000 1.009 8 T CB 1.412 70.284 68.868 0.005 0.000 1.241 8 T HN 0.500 nan 8.240 nan 0.000 0.542 9 D N 0.586 120.984 120.400 -0.002 0.000 2.414 9 D HA 0.189 4.828 4.640 -0.001 0.000 0.242 9 D C -0.674 175.675 176.300 0.083 0.000 1.129 9 D CA 0.059 54.053 54.000 -0.010 0.000 0.885 9 D CB 0.452 41.233 40.800 -0.033 0.000 1.198 9 D HN 0.309 nan 8.370 nan 0.000 0.437 10 F N 1.700 121.592 119.950 -0.096 0.000 2.427 10 F HA 0.030 4.556 4.527 -0.001 0.000 0.352 10 F C 1.594 177.425 175.800 0.051 0.000 1.100 10 F CA -0.699 57.297 58.000 -0.007 0.000 1.191 10 F CB 0.651 39.674 39.000 0.037 0.000 1.128 10 F HN 0.207 nan 8.300 nan 0.000 0.533 11 S N 3.240 118.634 115.700 -0.511 0.000 2.344 11 S HA -0.072 4.397 4.470 -0.001 0.000 0.217 11 S C 1.634 175.963 174.600 -0.453 0.000 1.033 11 S CA 0.934 58.885 58.200 -0.414 0.000 1.017 11 S CB -1.024 61.978 63.200 -0.331 0.000 0.941 11 S HN 0.831 nan 8.310 nan 0.000 0.430 12 G N 1.339 109.654 108.800 -0.809 0.000 3.709 12 G HA2 0.401 4.360 3.960 -0.001 0.000 0.272 12 G HA3 0.401 4.360 3.960 -0.001 0.000 0.272 12 G C -0.369 174.441 174.900 -0.150 0.000 1.259 12 G CA -0.690 44.176 45.100 -0.390 0.000 1.512 12 G HN 0.315 nan 8.290 nan 0.000 0.625 13 F N 1.646 121.504 119.950 -0.154 0.000 2.538 13 F HA 0.349 4.875 4.527 -0.001 0.000 0.371 13 F C -0.229 175.635 175.800 0.107 0.000 1.087 13 F CA -1.040 57.060 58.000 0.167 0.000 1.250 13 F CB 1.227 40.331 39.000 0.174 0.000 1.110 13 F HN 0.134 nan 8.300 nan 0.000 0.570 14 D N 4.592 124.623 120.400 -0.615 0.000 2.346 14 D HA 0.221 4.860 4.640 -0.001 0.000 0.255 14 D C 1.004 176.812 176.300 -0.820 0.000 1.276 14 D CA 0.042 53.694 54.000 -0.579 0.000 0.941 14 D CB 1.190 41.870 40.800 -0.200 0.000 1.199 14 D HN 0.737 nan 8.370 nan 0.000 0.537 15 G N 2.724 110.841 108.800 -1.137 0.000 2.469 15 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.220 15 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.220 15 G C 1.510 176.308 174.900 -0.170 0.000 1.136 15 G CA 0.634 45.394 45.100 -0.567 0.000 0.759 15 G HN 0.437 nan 8.290 nan 0.000 0.562 16 R N 0.230 120.635 120.500 -0.157 0.000 2.066 16 R HA 0.081 4.420 4.340 -0.001 0.000 0.232 16 R C 3.038 179.327 176.300 -0.018 0.000 1.131 16 R CA 1.338 57.400 56.100 -0.064 0.000 0.955 16 R CB -0.363 29.889 30.300 -0.080 0.000 0.851 16 R HN 0.305 nan 8.270 nan 0.000 0.432 17 A N 1.163 123.954 122.820 -0.050 0.000 1.883 17 A HA -0.221 4.098 4.320 -0.001 0.000 0.217 17 A C 1.634 179.245 177.584 0.046 0.000 1.186 17 A CA 2.077 54.115 52.037 0.001 0.000 0.624 17 A CB -0.641 18.352 19.000 -0.012 0.000 0.822 17 A HN 0.331 nan 8.150 nan 0.000 0.444 18 D N -0.007 120.413 120.400 0.032 0.000 2.117 18 D HA -0.062 4.577 4.640 -0.001 0.000 0.197 18 D C 2.214 178.606 176.300 0.154 0.000 0.987 18 D CA 1.555 55.611 54.000 0.093 0.000 0.829 18 D CB -0.499 40.383 40.800 0.136 0.000 0.961 18 D HN 0.438 nan 8.370 nan 0.000 0.460 19 A N 0.983 123.924 122.820 0.201 0.000 1.933 19 A HA -0.212 4.107 4.320 -0.001 0.000 0.218 19 A C 2.043 179.897 177.584 0.450 0.000 1.175 19 A CA 1.467 53.740 52.037 0.392 0.000 0.628 19 A CB -0.483 18.762 19.000 0.408 0.000 0.814 19 A HN 0.234 nan 8.150 nan 0.000 0.444 20 E N -0.392 119.995 120.200 0.312 0.000 2.106 20 E HA -0.097 4.253 4.350 -0.001 0.000 0.192 20 E C 1.921 178.616 176.600 0.159 0.000 0.984 20 E CA 1.130 57.702 56.400 0.286 0.000 0.806 20 E CB -0.243 29.579 29.700 0.203 0.000 0.750 20 E HN 0.410 nan 8.360 nan 0.000 0.458 21 V N 1.589 121.582 119.914 0.132 0.000 2.407 21 V HA -0.238 3.882 4.120 -0.001 0.000 0.248 21 V C 2.240 178.384 176.094 0.084 0.000 1.055 21 V CA 1.381 63.733 62.300 0.086 0.000 1.049 21 V CB -0.373 31.491 31.823 0.068 0.000 0.662 21 V HN 0.268 nan 8.190 nan 0.000 0.455 22 L N -1.015 120.284 121.223 0.127 0.000 2.109 22 L HA -0.085 4.255 4.340 -0.001 0.000 0.207 22 L C 2.826 179.776 176.870 0.133 0.000 1.086 22 L CA 1.138 56.040 54.840 0.103 0.000 0.760 22 L CB -0.588 41.512 42.059 0.069 0.000 0.910 22 L HN 0.203 nan 8.230 nan 0.000 0.437 23 R N 0.738 121.346 120.500 0.181 0.000 2.070 23 R HA -0.139 4.201 4.340 -0.001 0.000 0.233 23 R C 2.250 178.501 176.300 -0.083 0.000 1.137 23 R CA 1.347 57.416 56.100 -0.052 0.000 0.945 23 R CB -0.212 29.694 30.300 -0.657 0.000 0.845 23 R HN 0.234 nan 8.270 nan 0.000 0.430 24 K N 0.319 120.688 120.400 -0.051 0.000 2.103 24 K HA -0.089 4.231 4.320 -0.001 0.000 0.207 24 K C 1.923 178.518 176.600 -0.010 0.000 1.048 24 K CA 1.384 57.653 56.287 -0.030 0.000 0.930 24 K CB -0.588 31.911 32.500 -0.002 0.000 0.716 24 K HN 0.204 nan 8.250 nan 0.000 0.444 25 A N 0.421 123.246 122.820 0.009 0.000 2.121 25 A HA -0.035 4.284 4.320 -0.001 0.000 0.218 25 A C 1.992 179.583 177.584 0.012 0.000 1.154 25 A CA 1.287 53.333 52.037 0.015 0.000 0.679 25 A CB -0.273 18.743 19.000 0.026 0.000 0.795 25 A HN 0.264 nan 8.150 nan 0.000 0.458 26 M N -1.810 117.794 119.600 0.007 0.000 2.393 26 M HA 0.144 4.623 4.480 -0.001 0.000 0.270 26 M C 0.634 176.929 176.300 -0.007 0.000 1.127 26 M CA -0.013 55.292 55.300 0.007 0.000 1.104 26 M CB 0.462 33.074 32.600 0.020 0.000 1.523 26 M HN 0.024 nan 8.290 nan 0.000 0.546 27 K N 2.267 122.650 120.400 -0.030 0.000 2.448 27 K HA 0.284 4.603 4.320 -0.001 0.000 0.278 27 K C 0.397 176.982 176.600 -0.024 0.000 1.009 27 K CA 1.413 57.675 56.287 -0.043 0.000 0.995 27 K CB 0.203 32.657 32.500 -0.075 0.000 0.917 27 K HN 0.393 nan 8.250 nan 0.000 0.481 28 G N 2.365 111.154 108.800 -0.019 0.000 2.508 28 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.220 28 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.220 28 G C -1.265 173.631 174.900 -0.006 0.000 1.287 28 G CA -0.641 44.452 45.100 -0.012 0.000 0.916 28 G HN 0.497 nan 8.290 nan 0.000 0.574 29 L N 2.382 123.602 121.223 -0.005 0.000 2.326 29 L HA 0.635 4.974 4.340 -0.001 0.000 0.278 29 L C 1.516 178.386 176.870 -0.001 0.000 1.092 29 L CA 1.761 56.600 54.840 -0.002 0.000 0.810 29 L CB 0.130 42.187 42.059 -0.002 0.000 1.153 29 L HN 2.661 nan 8.230 nan 0.000 0.439 30 G N 3.533 112.334 108.800 0.001 0.000 2.782 30 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.228 30 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.228 30 G C -0.497 174.407 174.900 0.006 0.000 1.372 30 G CA -0.335 44.767 45.100 0.003 0.000 0.862 30 G HN 0.738 nan 8.290 nan 0.000 0.547 31 T N -0.251 114.309 114.554 0.010 0.000 2.912 31 T HA 0.527 4.876 4.350 -0.001 0.000 0.299 31 T C -0.994 173.716 174.700 0.016 0.000 1.052 31 T CA -0.291 61.821 62.100 0.019 0.000 0.996 31 T CB 2.107 70.998 68.868 0.038 0.000 1.070 31 T HN 0.698 nan 8.240 nan 0.000 0.465 32 D N 1.458 121.871 120.400 0.021 0.000 2.639 32 D HA 0.270 4.909 4.640 -0.001 0.000 0.233 32 D C 0.938 177.259 176.300 0.036 0.000 1.161 32 D CA -0.436 53.573 54.000 0.015 0.000 1.003 32 D CB 0.493 41.301 40.800 0.013 0.000 1.034 32 D HN 0.452 nan 8.370 nan 0.000 0.514 33 E N 0.432 120.652 120.200 0.033 0.000 2.160 33 E HA -0.175 4.175 4.350 -0.001 0.000 0.195 33 E C 1.109 177.738 176.600 0.049 0.000 0.991 33 E CA 1.105 57.553 56.400 0.081 0.000 0.810 33 E CB 0.149 29.796 29.700 -0.089 0.000 0.742 33 E HN 0.443 nan 8.360 nan 0.000 0.466 34 D N -0.706 119.681 120.400 -0.021 0.000 2.117 34 D HA -0.092 4.547 4.640 -0.001 0.000 0.197 34 D C 1.847 178.159 176.300 0.021 0.000 0.987 34 D CA 1.114 55.103 54.000 -0.019 0.000 0.829 34 D CB -0.039 40.740 40.800 -0.035 0.000 0.961 34 D HN -0.020 nan 8.370 nan 0.000 0.460 35 S N -0.936 114.779 115.700 0.025 0.000 2.402 35 S HA -0.106 4.364 4.470 -0.001 0.000 0.229 35 S C 2.089 176.712 174.600 0.037 0.000 1.021 35 S CA 0.402 58.617 58.200 0.025 0.000 0.974 35 S CB -0.110 63.103 63.200 0.022 0.000 0.800 35 S HN 0.135 nan 8.310 nan 0.000 0.484 36 I N 2.096 122.706 120.570 0.067 0.000 2.110 36 I HA -0.137 4.033 4.170 -0.001 0.000 0.236 36 I C 2.411 178.578 176.117 0.083 0.000 1.068 36 I CA 1.342 62.684 61.300 0.071 0.000 1.333 36 I CB -1.702 36.365 38.000 0.112 0.000 1.054 36 I HN 0.607 nan 8.210 nan 0.000 0.402 37 L N 0.565 121.904 121.223 0.193 0.000 2.079 37 L HA -0.137 4.202 4.340 -0.001 0.000 0.210 37 L C 2.011 178.922 176.870 0.068 0.000 1.081 37 L CA 2.129 57.084 54.840 0.191 0.000 0.752 37 L CB -1.462 40.806 42.059 0.347 0.000 0.896 37 L HN 0.206 nan 8.230 nan 0.000 0.433 38 N N 0.142 118.865 118.700 0.039 0.000 2.244 38 N HA -0.127 4.612 4.740 -0.001 0.000 0.183 38 N C 1.866 177.354 175.510 -0.038 0.000 1.016 38 N CA 1.742 54.791 53.050 -0.003 0.000 0.866 38 N CB -0.189 38.295 38.487 -0.006 0.000 0.980 38 N HN 0.505 nan 8.380 nan 0.000 0.430 39 L N 0.449 121.652 121.223 -0.032 0.000 2.084 39 L HA 0.060 4.400 4.340 -0.001 0.000 0.202 39 L C 2.020 178.845 176.870 -0.076 0.000 1.074 39 L CA 0.595 55.396 54.840 -0.064 0.000 0.757 39 L CB -0.147 41.896 42.059 -0.027 0.000 0.918 39 L HN 0.047 nan 8.230 nan 0.000 0.444 40 L N -0.477 120.715 121.223 -0.052 0.000 2.191 40 L HA -0.153 4.186 4.340 -0.001 0.000 0.212 40 L C 2.158 178.981 176.870 -0.078 0.000 1.103 40 L CA 1.622 56.421 54.840 -0.068 0.000 0.769 40 L CB -0.876 41.135 42.059 -0.079 0.000 0.908 40 L HN 0.471 nan 8.230 nan 0.000 0.438 41 T N -3.876 110.641 114.554 -0.061 0.000 3.219 41 T HA 0.308 4.657 4.350 -0.001 0.000 0.249 41 T C 0.980 175.639 174.700 -0.068 0.000 1.099 41 T CA 0.430 62.496 62.100 -0.058 0.000 0.988 41 T CB 0.360 69.209 68.868 -0.033 0.000 0.999 41 T HN 0.252 nan 8.240 nan 0.000 0.550 42 A N 0.844 123.601 122.820 -0.104 0.000 2.545 42 A HA 0.475 4.795 4.320 -0.001 0.000 0.263 42 A C 0.599 178.080 177.584 -0.173 0.000 1.202 42 A CA -0.654 51.296 52.037 -0.145 0.000 0.959 42 A CB 0.429 19.293 19.000 -0.227 0.000 1.124 42 A HN 0.269 nan 8.150 nan 0.000 0.543 43 R N 0.623 121.042 120.500 -0.135 0.000 2.750 43 R HA 0.493 4.833 4.340 -0.001 0.000 0.281 43 R C -0.062 176.164 176.300 -0.123 0.000 0.972 43 R CA -0.091 55.926 56.100 -0.138 0.000 0.912 43 R CB 1.574 31.780 30.300 -0.156 0.000 1.187 43 R HN 0.377 nan 8.270 nan 0.000 0.464 44 S N 0.440 116.056 115.700 -0.139 0.000 2.596 44 S HA 0.001 4.470 4.470 -0.001 0.000 0.260 44 S C 1.074 175.596 174.600 -0.130 0.000 1.336 44 S CA -0.507 57.625 58.200 -0.114 0.000 0.993 44 S CB 0.912 64.048 63.200 -0.107 0.000 0.923 44 S HN 0.708 nan 8.310 nan 0.000 0.567 45 N N 1.046 119.687 118.700 -0.099 0.000 2.223 45 N HA -0.150 4.589 4.740 -0.001 0.000 0.185 45 N C 1.755 177.211 175.510 -0.090 0.000 1.016 45 N CA 1.357 54.350 53.050 -0.095 0.000 0.863 45 N CB -0.660 37.780 38.487 -0.078 0.000 0.983 45 N HN 0.784 nan 8.380 nan 0.000 0.429 46 A N 0.810 123.575 122.820 -0.091 0.000 1.930 46 A HA -0.116 4.203 4.320 -0.001 0.000 0.217 46 A C 2.157 179.673 177.584 -0.114 0.000 1.175 46 A CA 1.065 53.055 52.037 -0.078 0.000 0.627 46 A CB -0.480 18.480 19.000 -0.067 0.000 0.815 46 A HN 0.454 nan 8.150 nan 0.000 0.443 47 Q N -0.751 118.907 119.800 -0.236 0.000 2.172 47 Q HA -0.075 4.264 4.340 -0.001 0.000 0.200 47 Q C 2.194 178.096 176.000 -0.163 0.000 0.964 47 Q CA 1.042 56.575 55.803 -0.450 0.000 0.855 47 Q CB -0.097 28.059 28.738 -0.971 0.000 0.918 47 Q HN 0.610 nan 8.270 nan 0.000 0.444 48 R N 0.113 120.545 120.500 -0.114 0.000 2.148 48 R HA -0.093 4.246 4.340 -0.001 0.000 0.227 48 R C 2.065 178.361 176.300 -0.008 0.000 1.103 48 R CA 0.767 56.840 56.100 -0.045 0.000 0.983 48 R CB 0.086 30.337 30.300 -0.083 0.000 0.874 48 R HN 0.247 nan 8.270 nan 0.000 0.451 49 Q N 0.584 120.377 119.800 -0.011 0.000 2.137 49 Q HA -0.103 4.237 4.340 -0.001 0.000 0.198 49 Q C 1.900 177.936 176.000 0.061 0.000 0.960 49 Q CA 1.274 57.083 55.803 0.009 0.000 0.847 49 Q CB -0.029 28.708 28.738 -0.002 0.000 0.915 49 Q HN 0.470 nan 8.270 nan 0.000 0.448 50 Q N -0.046 119.818 119.800 0.105 0.000 2.119 50 Q HA -0.069 4.270 4.340 -0.001 0.000 0.201 50 Q C 2.270 178.397 176.000 0.212 0.000 0.972 50 Q CA 1.223 57.136 55.803 0.182 0.000 0.847 50 Q CB 0.032 28.958 28.738 0.313 0.000 0.903 50 Q HN 0.229 nan 8.270 nan 0.000 0.433 51 I N 0.291 121.012 120.570 0.252 0.000 2.252 51 I HA -0.200 3.969 4.170 -0.001 0.000 0.245 51 I C 2.447 178.667 176.117 0.172 0.000 1.102 51 I CA 1.108 62.544 61.300 0.227 0.000 1.385 51 I CB -1.417 36.714 38.000 0.218 0.000 1.064 51 I HN 0.391 nan 8.210 nan 0.000 0.414 52 A N -0.924 121.957 122.820 0.101 0.000 2.019 52 A HA -0.214 4.106 4.320 -0.001 0.000 0.219 52 A C 2.315 179.987 177.584 0.145 0.000 1.164 52 A CA 1.548 53.630 52.037 0.075 0.000 0.644 52 A CB -0.517 18.486 19.000 0.005 0.000 0.805 52 A HN 0.548 nan 8.150 nan 0.000 0.449 53 E N -0.106 120.166 120.200 0.121 0.000 2.046 53 E HA -0.153 4.196 4.350 -0.001 0.000 0.190 53 E C 1.834 178.499 176.600 0.108 0.000 0.982 53 E CA 1.019 57.480 56.400 0.101 0.000 0.800 53 E CB -0.120 29.627 29.700 0.078 0.000 0.756 53 E HN 0.559 nan 8.360 nan 0.000 0.449 54 E N 0.109 120.380 120.200 0.117 0.000 2.110 54 E HA -0.168 4.181 4.350 -0.001 0.000 0.193 54 E C 1.943 178.597 176.600 0.089 0.000 0.988 54 E CA 0.496 56.938 56.400 0.070 0.000 0.804 54 E CB -0.518 29.220 29.700 0.063 0.000 0.745 54 E HN 0.254 nan 8.360 nan 0.000 0.458 55 F N 1.925 121.914 119.950 0.065 0.000 2.126 55 F HA -0.204 4.323 4.527 -0.001 0.000 0.299 55 F C 2.432 178.317 175.800 0.142 0.000 1.096 55 F CA 1.661 59.774 58.000 0.188 0.000 1.255 55 F CB 0.100 39.225 39.000 0.207 0.000 0.997 55 F HN -0.102 nan 8.300 nan 0.000 0.479 56 K N -0.588 119.981 120.400 0.282 0.000 2.062 56 K HA -0.161 4.158 4.320 -0.001 0.000 0.205 56 K C 2.231 178.834 176.600 0.004 0.000 1.051 56 K CA 1.705 58.085 56.287 0.156 0.000 0.941 56 K CB -0.365 32.220 32.500 0.142 0.000 0.719 56 K HN 0.424 nan 8.250 nan 0.000 0.440 57 T N -0.664 113.869 114.554 -0.036 0.000 2.904 57 T HA -0.055 4.295 4.350 -0.001 0.000 0.267 57 T C 1.917 176.487 174.700 -0.218 0.000 1.059 57 T CA 0.740 62.783 62.100 -0.094 0.000 1.137 57 T CB -0.125 68.701 68.868 -0.071 0.000 0.879 57 T HN 0.129 nan 8.240 nan 0.000 0.467 58 L N -1.150 119.832 121.223 -0.401 0.000 2.068 58 L HA 0.206 4.545 4.340 -0.001 0.000 0.204 58 L C 1.922 178.250 176.870 -0.902 0.000 1.076 58 L CA 1.260 55.634 54.840 -0.777 0.000 0.753 58 L CB -0.208 41.084 42.059 -1.278 0.000 0.910 58 L HN 0.281 nan 8.230 nan 0.000 0.439 59 F N -1.074 118.722 119.950 -0.257 0.000 2.682 59 F HA 0.358 4.885 4.527 -0.001 0.000 0.308 59 F C 1.610 177.308 175.800 -0.169 0.000 1.093 59 F CA 0.188 58.024 58.000 -0.273 0.000 1.244 59 F CB -0.323 38.369 39.000 -0.513 0.000 1.052 59 F HN 0.075 nan 8.300 nan 0.000 0.573 60 G N 1.624 110.420 108.800 -0.008 0.000 2.225 60 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.267 60 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.267 60 G C 0.199 175.147 174.900 0.081 0.000 1.024 60 G CA 0.060 45.178 45.100 0.030 0.000 0.784 60 G HN 0.421 nan 8.290 nan 0.000 0.507 61 R N -0.394 120.188 120.500 0.136 0.000 2.854 61 R HA 0.524 4.863 4.340 -0.001 0.000 0.271 61 R C -1.103 175.413 176.300 0.359 0.000 0.996 61 R CA -1.042 55.187 56.100 0.216 0.000 0.961 61 R CB 1.481 31.920 30.300 0.232 0.000 1.182 61 R HN 0.167 nan 8.270 nan 0.000 0.479 62 D N 2.190 122.749 120.400 0.266 0.000 2.313 62 D HA 0.018 4.657 4.640 -0.001 0.000 0.239 62 D C 0.766 177.135 176.300 0.116 0.000 1.142 62 D CA -0.282 53.832 54.000 0.190 0.000 0.847 62 D CB 1.475 42.329 40.800 0.090 0.000 1.082 62 D HN 0.282 nan 8.370 nan 0.000 0.480 63 L N 5.425 126.618 121.223 -0.050 0.000 2.012 63 L HA -0.194 4.145 4.340 -0.001 0.000 0.210 63 L C 1.944 178.644 176.870 -0.284 0.000 1.073 63 L CA 1.779 56.305 54.840 -0.523 0.000 0.748 63 L CB -0.521 41.139 42.059 -0.665 0.000 0.891 63 L HN 0.389 nan 8.230 nan 0.000 0.431 64 V N -0.050 119.768 119.914 -0.161 0.000 2.358 64 V HA -0.272 3.848 4.120 -0.001 0.000 0.246 64 V C 2.307 178.349 176.094 -0.086 0.000 1.047 64 V CA 2.041 64.266 62.300 -0.126 0.000 1.035 64 V CB -0.910 30.856 31.823 -0.096 0.000 0.658 64 V HN 0.512 nan 8.190 nan 0.000 0.452 65 N N -0.095 118.578 118.700 -0.044 0.000 2.244 65 N HA -0.147 4.593 4.740 -0.001 0.000 0.183 65 N C 1.502 177.004 175.510 -0.014 0.000 1.016 65 N CA 1.154 54.195 53.050 -0.015 0.000 0.866 65 N CB -0.144 38.352 38.487 0.015 0.000 0.980 65 N HN 0.420 nan 8.380 nan 0.000 0.430 66 D N -0.131 120.258 120.400 -0.018 0.000 2.097 66 D HA -0.057 4.582 4.640 -0.001 0.000 0.197 66 D C 1.857 178.134 176.300 -0.038 0.000 0.984 66 D CA 0.916 54.913 54.000 -0.004 0.000 0.826 66 D CB -0.066 40.751 40.800 0.029 0.000 0.973 66 D HN 0.290 nan 8.370 nan 0.000 0.460 67 M N 0.103 119.650 119.600 -0.088 0.000 2.117 67 M HA -0.148 4.331 4.480 -0.001 0.000 0.262 67 M C 2.028 178.288 176.300 -0.067 0.000 1.065 67 M CA 1.229 56.474 55.300 -0.091 0.000 1.114 67 M CB -0.163 32.349 32.600 -0.146 0.000 1.361 67 M HN -0.149 nan 8.290 nan 0.000 0.408 68 K N -0.200 120.162 120.400 -0.063 0.000 2.281 68 K HA -0.076 4.243 4.320 -0.001 0.000 0.203 68 K C 1.980 178.567 176.600 -0.022 0.000 1.046 68 K CA 1.212 57.473 56.287 -0.045 0.000 0.938 68 K CB -0.003 32.477 32.500 -0.034 0.000 0.737 68 K HN 0.173 nan 8.250 nan 0.000 0.458 69 S N 0.275 115.966 115.700 -0.015 0.000 2.406 69 S HA -0.012 4.457 4.470 -0.001 0.000 0.224 69 S C 1.419 176.021 174.600 0.003 0.000 1.030 69 S CA 0.663 58.862 58.200 -0.002 0.000 0.958 69 S CB 0.109 63.312 63.200 0.005 0.000 0.811 69 S HN 0.271 nan 8.310 nan 0.000 0.489 70 E N 0.883 121.084 120.200 0.003 0.000 2.102 70 E HA 0.133 4.482 4.350 -0.001 0.000 0.190 70 E C 0.627 177.249 176.600 0.037 0.000 0.971 70 E CA 0.359 56.769 56.400 0.017 0.000 0.821 70 E CB -0.074 29.637 29.700 0.018 0.000 0.777 70 E HN 0.424 nan 8.360 nan 0.000 0.460 71 L N 1.065 122.309 121.223 0.035 0.000 2.454 71 L HA 0.327 4.667 4.340 -0.001 0.000 0.256 71 L C 0.284 177.182 176.870 0.047 0.000 1.136 71 L CA -0.551 54.337 54.840 0.080 0.000 0.804 71 L CB 0.529 42.613 42.059 0.042 0.000 1.181 71 L HN -0.052 nan 8.230 nan 0.000 0.469 72 K N -1.098 119.347 120.400 0.076 0.000 2.617 72 K HA 0.752 5.072 4.320 -0.001 0.000 0.293 72 K C -0.205 176.413 176.600 0.030 0.000 1.034 72 K CA -0.533 55.772 56.287 0.030 0.000 0.884 72 K CB 0.939 33.452 32.500 0.021 0.000 1.541 72 K HN 0.733 nan 8.250 nan 0.000 0.409 73 G N 1.076 109.866 108.800 -0.017 0.000 2.601 73 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.252 73 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.252 73 G C 0.228 175.057 174.900 -0.119 0.000 1.294 73 G CA 0.464 45.529 45.100 -0.057 0.000 0.912 73 G HN 0.690 nan 8.290 nan 0.000 0.574 74 K N -0.790 119.459 120.400 -0.252 0.000 2.148 74 K HA 0.071 4.391 4.320 -0.001 0.000 0.204 74 K C 2.279 178.682 176.600 -0.328 0.000 1.050 74 K CA 1.694 57.667 56.287 -0.524 0.000 0.942 74 K CB -0.150 31.569 32.500 -1.301 0.000 0.724 74 K HN 0.346 nan 8.250 nan 0.000 0.446 75 F N 2.609 122.419 119.950 -0.232 0.000 2.095 75 F HA -0.213 4.314 4.527 -0.001 0.000 0.298 75 F C 2.301 178.084 175.800 -0.029 0.000 1.104 75 F CA 1.581 59.574 58.000 -0.011 0.000 1.232 75 F CB -0.281 38.731 39.000 0.020 0.000 0.987 75 F HN 0.073 nan 8.300 nan 0.000 0.475 76 E N 0.489 120.619 120.200 -0.116 0.000 2.038 76 E HA -0.275 4.074 4.350 -0.001 0.000 0.195 76 E C 2.229 178.709 176.600 -0.199 0.000 1.000 76 E CA 1.725 58.002 56.400 -0.207 0.000 0.803 76 E CB -0.186 29.462 29.700 -0.085 0.000 0.750 76 E HN 0.439 nan 8.360 nan 0.000 0.448 77 K N 0.208 120.528 120.400 -0.134 0.000 2.160 77 K HA -0.195 4.125 4.320 -0.001 0.000 0.206 77 K C 2.254 178.805 176.600 -0.082 0.000 1.047 77 K CA 1.170 57.401 56.287 -0.095 0.000 0.930 77 K CB -0.212 32.233 32.500 -0.091 0.000 0.720 77 K HN 0.150 nan 8.250 nan 0.000 0.450 78 L N 0.862 122.032 121.223 -0.089 0.000 2.044 78 L HA -0.113 4.226 4.340 -0.001 0.000 0.205 78 L C 2.223 178.992 176.870 -0.169 0.000 1.075 78 L CA 1.328 56.146 54.840 -0.037 0.000 0.747 78 L CB -0.302 41.834 42.059 0.129 0.000 0.903 78 L HN -0.079 nan 8.230 nan 0.000 0.435 79 I N -1.484 118.891 120.570 -0.324 0.000 2.315 79 I HA -0.175 3.994 4.170 -0.001 0.000 0.248 79 I C 2.573 178.538 176.117 -0.254 0.000 1.117 79 I CA 1.114 62.205 61.300 -0.350 0.000 1.404 79 I CB -0.873 36.806 38.000 -0.534 0.000 1.071 79 I HN 0.291 nan 8.210 nan 0.000 0.419 80 V N 0.560 120.343 119.914 -0.220 0.000 2.490 80 V HA -0.237 3.882 4.120 -0.001 0.000 0.250 80 V C 2.684 178.658 176.094 -0.200 0.000 1.061 80 V CA 1.912 64.104 62.300 -0.180 0.000 1.064 80 V CB -1.062 30.684 31.823 -0.129 0.000 0.670 80 V HN 0.587 nan 8.190 nan 0.000 0.461 81 A N -0.847 121.857 122.820 -0.194 0.000 1.970 81 A HA -0.042 4.277 4.320 -0.001 0.000 0.216 81 A C 2.022 179.350 177.584 -0.426 0.000 1.170 81 A CA 1.012 52.871 52.037 -0.297 0.000 0.645 81 A CB -0.362 18.518 19.000 -0.200 0.000 0.816 81 A HN 0.389 nan 8.150 nan 0.000 0.447 82 L N -0.843 120.203 121.223 -0.295 0.000 2.201 82 L HA -0.010 4.330 4.340 -0.001 0.000 0.212 82 L C 2.188 178.923 176.870 -0.224 0.000 1.105 82 L CA 1.404 56.092 54.840 -0.254 0.000 0.775 82 L CB -0.785 41.158 42.059 -0.192 0.000 0.913 82 L HN 0.298 nan 8.230 nan 0.000 0.440 83 M N -1.147 118.323 119.600 -0.216 0.000 2.447 83 M HA -0.008 4.471 4.480 -0.001 0.000 0.264 83 M C 0.770 176.967 176.300 -0.170 0.000 1.095 83 M CA 0.407 55.602 55.300 -0.175 0.000 1.125 83 M CB -0.545 31.955 32.600 -0.167 0.000 1.389 83 M HN -0.033 nan 8.290 nan 0.000 0.459 84 K N 1.875 122.143 120.400 -0.221 0.000 2.447 84 K HA 0.104 4.423 4.320 -0.001 0.000 0.281 84 K C -2.303 174.228 176.600 -0.114 0.000 1.031 84 K CA -1.208 54.968 56.287 -0.185 0.000 1.019 84 K CB -0.060 32.314 32.500 -0.209 0.000 0.918 84 K HN 0.019 nan 8.250 nan 0.000 0.476 85 P HA 0.010 nan 4.420 nan 0.000 0.265 85 P C 0.471 177.785 177.300 0.023 0.000 1.193 85 P CA 0.194 63.281 63.100 -0.023 0.000 0.765 85 P CB 0.680 32.375 31.700 -0.009 0.000 0.823 86 S N 3.220 118.930 115.700 0.017 0.000 2.368 86 S HA -0.249 4.220 4.470 -0.001 0.000 0.226 86 S C 1.649 176.309 174.600 0.101 0.000 1.044 86 S CA 1.805 60.039 58.200 0.056 0.000 1.062 86 S CB -0.609 62.610 63.200 0.031 0.000 0.931 86 S HN 0.622 nan 8.310 nan 0.000 0.440 87 R N 0.417 120.961 120.500 0.074 0.000 2.341 87 R HA 0.058 4.397 4.340 -0.001 0.000 0.213 87 R C 1.425 177.789 176.300 0.108 0.000 1.082 87 R CA 0.953 57.103 56.100 0.083 0.000 1.017 87 R CB -0.183 30.151 30.300 0.057 0.000 0.860 87 R HN 0.300 nan 8.270 nan 0.000 0.473 88 L N -1.357 119.942 121.223 0.126 0.000 2.642 88 L HA 0.150 4.489 4.340 -0.001 0.000 0.233 88 L C 1.604 178.621 176.870 0.245 0.000 1.077 88 L CA 0.292 55.225 54.840 0.155 0.000 0.879 88 L CB -0.247 41.869 42.059 0.094 0.000 1.151 88 L HN 0.009 nan 8.230 nan 0.000 0.495 89 Y N 1.029 121.386 120.300 0.095 0.000 2.097 89 Y HA -0.303 4.246 4.550 -0.001 0.000 0.282 89 Y C 2.170 178.210 175.900 0.234 0.000 1.152 89 Y CA 2.078 60.257 58.100 0.132 0.000 1.136 89 Y CB -0.178 38.320 38.460 0.063 0.000 0.975 89 Y HN 0.241 nan 8.280 nan 0.000 0.498 90 D N -0.332 120.123 120.400 0.092 0.000 2.123 90 D HA -0.176 4.464 4.640 -0.001 0.000 0.196 90 D C 2.277 178.629 176.300 0.087 0.000 0.992 90 D CA 1.539 55.549 54.000 0.017 0.000 0.833 90 D CB -0.624 40.226 40.800 0.084 0.000 0.954 90 D HN 0.445 nan 8.370 nan 0.000 0.455 91 A N -0.078 122.868 122.820 0.209 0.000 1.933 91 A HA -0.205 4.114 4.320 -0.001 0.000 0.218 91 A C 2.171 179.998 177.584 0.405 0.000 1.175 91 A CA 1.268 53.525 52.037 0.367 0.000 0.628 91 A CB -0.955 18.296 19.000 0.418 0.000 0.814 91 A HN 0.395 nan 8.150 nan 0.000 0.444 92 Y N 0.483 120.899 120.300 0.194 0.000 2.200 92 Y HA -0.145 4.404 4.550 -0.001 0.000 0.290 92 Y C 2.264 178.186 175.900 0.037 0.000 1.137 92 Y CA 2.001 60.207 58.100 0.176 0.000 1.163 92 Y CB -0.042 38.477 38.460 0.098 0.000 0.988 92 Y HN 0.272 nan 8.280 nan 0.000 0.518 93 E N 0.125 120.246 120.200 -0.132 0.000 2.072 93 E HA -0.152 4.197 4.350 -0.001 0.000 0.191 93 E C 2.166 178.717 176.600 -0.082 0.000 0.985 93 E CA 0.813 57.078 56.400 -0.225 0.000 0.801 93 E CB -0.423 29.120 29.700 -0.260 0.000 0.750 93 E HN 0.396 nan 8.360 nan 0.000 0.452 94 L N 1.267 122.490 121.223 0.000 0.000 2.017 94 L HA -0.179 4.161 4.340 -0.001 0.000 0.208 94 L C 2.385 179.296 176.870 0.068 0.000 1.073 94 L CA 1.679 56.542 54.840 0.039 0.000 0.745 94 L CB -1.000 41.099 42.059 0.066 0.000 0.894 94 L HN 0.057 nan 8.230 nan 0.000 0.432 95 K N -1.242 119.225 120.400 0.112 0.000 2.152 95 K HA -0.202 4.117 4.320 -0.001 0.000 0.206 95 K C 1.872 178.325 176.600 -0.245 0.000 1.048 95 K CA 1.522 57.748 56.287 -0.101 0.000 0.933 95 K CB -0.132 31.928 32.500 -0.734 0.000 0.721 95 K HN 0.396 nan 8.250 nan 0.000 0.447 96 H N -1.272 117.623 119.070 -0.292 0.000 2.551 96 H HA 0.290 4.845 4.556 -0.001 0.000 0.266 96 H C 1.356 176.609 175.328 -0.125 0.000 0.964 96 H CA 0.790 56.686 56.048 -0.255 0.000 1.180 96 H CB 0.418 29.949 29.762 -0.386 0.000 1.408 96 H HN 0.343 nan 8.280 nan 0.000 0.563 97 A N -0.079 122.747 122.820 0.009 0.000 2.030 97 A HA 0.102 4.421 4.320 -0.001 0.000 0.215 97 A C 1.922 179.503 177.584 -0.005 0.000 1.164 97 A CA 0.437 52.486 52.037 0.019 0.000 0.697 97 A CB -0.112 18.897 19.000 0.015 0.000 0.827 97 A HN 0.286 nan 8.150 nan 0.000 0.457 98 L N -0.869 120.335 121.223 -0.031 0.000 2.121 98 L HA 0.077 4.416 4.340 -0.001 0.000 0.200 98 L C 0.738 177.573 176.870 -0.059 0.000 1.077 98 L CA 0.209 55.028 54.840 -0.034 0.000 0.766 98 L CB -0.379 41.664 42.059 -0.025 0.000 0.931 98 L HN 0.029 nan 8.230 nan 0.000 0.452 99 K N 1.039 121.371 120.400 -0.113 0.000 2.580 99 K HA 0.184 4.504 4.320 -0.001 0.000 0.278 99 K C 0.532 177.072 176.600 -0.099 0.000 0.960 99 K CA 1.150 57.353 56.287 -0.140 0.000 0.988 99 K CB -0.457 31.886 32.500 -0.262 0.000 0.887 99 K HN 0.442 nan 8.250 nan 0.000 0.509 100 G N 0.236 108.986 108.800 -0.083 0.000 2.512 100 G HA2 -0.079 3.880 3.960 -0.001 0.000 0.210 100 G HA3 -0.079 3.880 3.960 -0.001 0.000 0.210 100 G C 0.363 175.241 174.900 -0.038 0.000 1.295 100 G CA 0.433 45.498 45.100 -0.057 0.000 0.934 100 G HN 0.667 nan 8.290 nan 0.000 0.554 101 A N -0.630 122.173 122.820 -0.028 0.000 2.115 101 A HA 0.696 5.016 4.320 -0.001 0.000 0.211 101 A C 1.437 179.012 177.584 -0.015 0.000 1.169 101 A CA 1.935 53.960 52.037 -0.020 0.000 0.787 101 A CB -0.144 18.846 19.000 -0.016 0.000 0.858 101 A HN 2.286 nan 8.150 nan 0.000 0.474 102 G N -1.172 107.619 108.800 -0.014 0.000 2.454 102 G HA2 0.523 4.483 3.960 -0.001 0.000 0.329 102 G HA3 0.523 4.483 3.960 -0.001 0.000 0.329 102 G C -0.826 174.071 174.900 -0.004 0.000 1.177 102 G CA -0.216 44.880 45.100 -0.007 0.000 0.951 102 G HN 0.026 nan 8.290 nan 0.000 0.485 103 T N 0.376 114.933 114.554 0.005 0.000 2.856 103 T HA 0.367 4.716 4.350 -0.001 0.000 0.283 103 T C -1.054 173.660 174.700 0.023 0.000 1.008 103 T CA -0.433 61.676 62.100 0.014 0.000 0.997 103 T CB 1.968 70.852 68.868 0.027 0.000 0.992 103 T HN 0.401 nan 8.240 nan 0.000 0.454 104 D N 1.664 122.082 120.400 0.030 0.000 2.518 104 D HA 0.240 4.880 4.640 -0.001 0.000 0.230 104 D C 0.956 177.282 176.300 0.043 0.000 1.138 104 D CA -0.372 53.648 54.000 0.033 0.000 0.964 104 D CB 0.643 41.469 40.800 0.043 0.000 1.011 104 D HN 0.480 nan 8.370 nan 0.000 0.517 105 E N 1.488 121.719 120.200 0.052 0.000 2.171 105 E HA -0.219 4.130 4.350 -0.001 0.000 0.197 105 E C 1.762 178.416 176.600 0.090 0.000 0.997 105 E CA 0.954 57.417 56.400 0.105 0.000 0.810 105 E CB 0.216 29.918 29.700 0.003 0.000 0.738 105 E HN 0.360 nan 8.360 nan 0.000 0.467 106 K N 0.640 121.060 120.400 0.033 0.000 2.044 106 K HA -0.190 4.129 4.320 -0.001 0.000 0.210 106 K C 1.914 178.535 176.600 0.035 0.000 1.049 106 K CA 1.638 57.942 56.287 0.029 0.000 0.927 106 K CB -0.067 32.434 32.500 0.003 0.000 0.713 106 K HN 0.057 nan 8.250 nan 0.000 0.443 107 V N 1.968 121.885 119.914 0.005 0.000 2.358 107 V HA -0.237 3.883 4.120 -0.001 0.000 0.246 107 V C 2.451 178.558 176.094 0.022 0.000 1.047 107 V CA 1.455 63.743 62.300 -0.020 0.000 1.035 107 V CB -0.424 31.362 31.823 -0.062 0.000 0.658 107 V HN 0.286 nan 8.190 nan 0.000 0.452 108 L N -0.123 121.128 121.223 0.047 0.000 1.989 108 L HA -0.204 4.135 4.340 -0.001 0.000 0.211 108 L C 2.706 179.617 176.870 0.070 0.000 1.071 108 L CA 2.215 57.083 54.840 0.046 0.000 0.749 108 L CB -1.349 40.752 42.059 0.070 0.000 0.890 108 L HN 0.325 nan 8.230 nan 0.000 0.431 109 T N -0.876 113.764 114.554 0.142 0.000 2.635 109 T HA -0.280 4.069 4.350 -0.001 0.000 0.267 109 T C 1.786 176.565 174.700 0.133 0.000 1.040 109 T CA 1.838 64.031 62.100 0.156 0.000 1.156 109 T CB -0.259 68.724 68.868 0.191 0.000 0.863 109 T HN 0.406 nan 8.240 nan 0.000 0.430 110 E N 0.237 120.530 120.200 0.154 0.000 2.058 110 E HA -0.153 4.196 4.350 -0.001 0.000 0.194 110 E C 2.320 179.028 176.600 0.179 0.000 0.997 110 E CA 1.381 57.912 56.400 0.219 0.000 0.801 110 E CB -0.140 29.642 29.700 0.137 0.000 0.746 110 E HN 0.360 nan 8.360 nan 0.000 0.450 111 I N 0.375 121.003 120.570 0.096 0.000 2.235 111 I HA -0.185 3.985 4.170 -0.001 0.000 0.241 111 I C 2.679 178.832 176.117 0.060 0.000 1.085 111 I CA 0.726 62.070 61.300 0.073 0.000 1.378 111 I CB -0.843 37.176 38.000 0.032 0.000 1.076 111 I HN 0.261 nan 8.210 nan 0.000 0.415 112 I N 0.729 121.319 120.570 0.032 0.000 2.361 112 I HA -0.139 4.030 4.170 -0.001 0.000 0.251 112 I C 2.800 178.925 176.117 0.013 0.000 1.133 112 I CA 1.138 62.442 61.300 0.006 0.000 1.413 112 I CB -2.070 35.910 38.000 -0.033 0.000 1.073 112 I HN 0.525 nan 8.210 nan 0.000 0.424 113 A N 0.731 123.564 122.820 0.022 0.000 1.970 113 A HA -0.105 4.215 4.320 -0.001 0.000 0.216 113 A C 2.409 179.994 177.584 0.001 0.000 1.170 113 A CA 1.540 53.568 52.037 -0.015 0.000 0.645 113 A CB -0.611 18.341 19.000 -0.079 0.000 0.816 113 A HN 0.651 nan 8.150 nan 0.000 0.447 114 S N -1.202 114.551 115.700 0.089 0.000 2.528 114 S HA 0.214 4.684 4.470 -0.001 0.000 0.219 114 S C 0.796 175.464 174.600 0.113 0.000 0.985 114 S CA -0.229 58.062 58.200 0.151 0.000 0.914 114 S CB -0.000 63.388 63.200 0.313 0.000 0.776 114 S HN 0.293 nan 8.310 nan 0.000 0.526 115 R N 3.515 124.065 120.500 0.084 0.000 2.357 115 R HA 0.446 4.785 4.340 -0.001 0.000 0.296 115 R C 0.565 176.896 176.300 0.051 0.000 1.052 115 R CA -0.180 55.961 56.100 0.069 0.000 0.988 115 R CB 0.597 30.934 30.300 0.061 0.000 1.025 115 R HN 0.472 nan 8.270 nan 0.000 0.469 116 T N 0.382 114.966 114.554 0.051 0.000 2.766 116 T HA 0.177 4.526 4.350 -0.001 0.000 0.295 116 T C -1.645 173.073 174.700 0.030 0.000 1.024 116 T CA -1.377 60.746 62.100 0.040 0.000 1.018 116 T CB 0.677 69.570 68.868 0.041 0.000 1.002 116 T HN 0.286 nan 8.240 nan 0.000 0.532 117 P HA -0.072 nan 4.420 nan 0.000 0.215 117 P C 1.367 178.679 177.300 0.020 0.000 1.153 117 P CA 1.046 64.156 63.100 0.016 0.000 0.853 117 P CB 0.018 31.725 31.700 0.012 0.000 0.788 118 E N -0.063 120.151 120.200 0.024 0.000 2.058 118 E HA -0.205 4.145 4.350 -0.001 0.000 0.194 118 E C 1.970 178.590 176.600 0.033 0.000 0.997 118 E CA 1.371 57.787 56.400 0.027 0.000 0.801 118 E CB -0.786 28.931 29.700 0.028 0.000 0.746 118 E HN 0.426 nan 8.360 nan 0.000 0.450 119 E N -0.295 119.928 120.200 0.039 0.000 2.150 119 E HA -0.135 4.214 4.350 -0.001 0.000 0.193 119 E C 1.749 178.376 176.600 0.044 0.000 0.985 119 E CA 0.372 56.800 56.400 0.047 0.000 0.814 119 E CB 0.012 29.745 29.700 0.055 0.000 0.752 119 E HN 0.100 nan 8.360 nan 0.000 0.466 120 L N 1.076 122.318 121.223 0.032 0.000 2.093 120 L HA -0.141 4.198 4.340 -0.001 0.000 0.208 120 L C 2.196 179.079 176.870 0.021 0.000 1.085 120 L CA 1.597 56.449 54.840 0.021 0.000 0.755 120 L CB -0.793 41.270 42.059 0.008 0.000 0.904 120 L HN 0.109 nan 8.230 nan 0.000 0.435 121 R N -0.729 119.785 120.500 0.023 0.000 2.075 121 R HA -0.072 4.267 4.340 -0.001 0.000 0.232 121 R C 2.162 178.485 176.300 0.038 0.000 1.126 121 R CA 1.292 57.407 56.100 0.025 0.000 0.963 121 R CB -0.437 29.876 30.300 0.022 0.000 0.858 121 R HN 0.320 nan 8.270 nan 0.000 0.435 122 A N 1.123 123.970 122.820 0.045 0.000 1.930 122 A HA -0.087 4.233 4.320 -0.001 0.000 0.217 122 A C 2.474 180.104 177.584 0.076 0.000 1.175 122 A CA 1.027 53.098 52.037 0.056 0.000 0.627 122 A CB -0.469 18.563 19.000 0.055 0.000 0.815 122 A HN 0.100 nan 8.150 nan 0.000 0.443 123 I N 0.084 120.701 120.570 0.078 0.000 2.286 123 I HA -0.200 3.969 4.170 -0.001 0.000 0.248 123 I C 2.468 178.663 176.117 0.129 0.000 1.115 123 I CA 1.745 63.109 61.300 0.107 0.000 1.392 123 I CB -1.257 36.791 38.000 0.080 0.000 1.065 123 I HN 0.482 nan 8.210 nan 0.000 0.418 124 K N -0.391 120.055 120.400 0.077 0.000 2.057 124 K HA -0.211 4.108 4.320 -0.001 0.000 0.206 124 K C 2.320 179.000 176.600 0.132 0.000 1.050 124 K CA 1.358 57.689 56.287 0.072 0.000 0.935 124 K CB -0.254 32.258 32.500 0.021 0.000 0.715 124 K HN 0.494 nan 8.250 nan 0.000 0.439 125 Q N 0.351 120.212 119.800 0.101 0.000 1.967 125 Q HA -0.168 4.172 4.340 -0.001 0.000 0.202 125 Q C 2.197 178.266 176.000 0.115 0.000 0.985 125 Q CA 1.763 57.621 55.803 0.092 0.000 0.839 125 Q CB -0.218 28.558 28.738 0.064 0.000 0.906 125 Q HN 0.319 nan 8.270 nan 0.000 0.423 126 A N -0.022 122.867 122.820 0.115 0.000 1.958 126 A HA -0.254 4.065 4.320 -0.001 0.000 0.221 126 A C 1.886 179.557 177.584 0.145 0.000 1.178 126 A CA 1.805 53.905 52.037 0.106 0.000 0.642 126 A CB -1.030 18.039 19.000 0.114 0.000 0.816 126 A HN 0.630 nan 8.150 nan 0.000 0.453 127 Y N 0.011 120.377 120.300 0.111 0.000 2.163 127 Y HA -0.149 4.401 4.550 -0.001 0.000 0.288 127 Y C 2.433 178.440 175.900 0.177 0.000 1.136 127 Y CA 2.127 60.351 58.100 0.207 0.000 1.147 127 Y CB -0.156 38.408 38.460 0.173 0.000 0.987 127 Y HN 0.446 nan 8.280 nan 0.000 0.509 128 E N 0.162 120.554 120.200 0.319 0.000 2.047 128 E HA -0.222 4.127 4.350 -0.001 0.000 0.191 128 E C 1.934 178.571 176.600 0.060 0.000 0.987 128 E CA 1.605 58.125 56.400 0.201 0.000 0.799 128 E CB -0.039 29.761 29.700 0.167 0.000 0.752 128 E HN 0.669 nan 8.360 nan 0.000 0.449 129 E N 0.150 120.367 120.200 0.028 0.000 2.153 129 E HA -0.170 4.179 4.350 -0.001 0.000 0.194 129 E C 2.045 178.578 176.600 -0.111 0.000 0.988 129 E CA 0.697 57.081 56.400 -0.025 0.000 0.811 129 E CB 0.073 29.763 29.700 -0.015 0.000 0.746 129 E HN 0.166 nan 8.360 nan 0.000 0.466 130 E N -0.109 119.959 120.200 -0.219 0.000 2.086 130 E HA -0.076 4.274 4.350 -0.001 0.000 0.190 130 E C 1.095 177.297 176.600 -0.665 0.000 0.975 130 E CA 0.983 57.085 56.400 -0.498 0.000 0.813 130 E CB 0.166 29.418 29.700 -0.747 0.000 0.768 130 E HN 0.405 nan 8.360 nan 0.000 0.457 131 Y N -0.708 119.485 120.300 -0.180 0.000 2.481 131 Y HA 0.344 4.893 4.550 -0.001 0.000 0.247 131 Y C 1.151 176.978 175.900 -0.121 0.000 1.151 131 Y CA 0.069 58.048 58.100 -0.200 0.000 1.238 131 Y CB 0.722 38.940 38.460 -0.404 0.000 1.179 131 Y HN 0.008 nan 8.280 nan 0.000 0.524 132 G N 1.198 110.008 108.800 0.016 0.000 2.366 132 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.299 132 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.299 132 G C 0.003 174.949 174.900 0.077 0.000 1.020 132 G CA 0.857 45.981 45.100 0.040 0.000 1.026 132 G HN 0.317 nan 8.290 nan 0.000 0.512 133 S N -0.869 114.909 115.700 0.131 0.000 2.570 133 S HA 0.569 5.038 4.470 -0.001 0.000 0.270 133 S C -0.557 174.219 174.600 0.294 0.000 1.149 133 S CA -0.718 57.594 58.200 0.187 0.000 0.837 133 S CB 1.365 64.689 63.200 0.207 0.000 1.124 133 S HN 0.563 nan 8.310 nan 0.000 0.465 134 N N 2.478 121.302 118.700 0.206 0.000 2.434 134 N HA 0.157 4.896 4.740 -0.001 0.000 0.272 134 N C 0.868 176.411 175.510 0.055 0.000 1.040 134 N CA -0.399 52.735 53.050 0.139 0.000 0.956 134 N CB 1.272 39.794 38.487 0.058 0.000 1.108 134 N HN 0.556 nan 8.380 nan 0.000 0.481 135 L N 4.875 126.004 121.223 -0.157 0.000 1.989 135 L HA -0.122 4.218 4.340 -0.001 0.000 0.211 135 L C 2.211 178.913 176.870 -0.280 0.000 1.071 135 L CA 1.942 56.435 54.840 -0.579 0.000 0.749 135 L CB -0.853 40.790 42.059 -0.693 0.000 0.890 135 L HN 0.763 nan 8.230 nan 0.000 0.431 136 E N -0.707 119.394 120.200 -0.166 0.000 2.038 136 E HA -0.292 4.058 4.350 -0.001 0.000 0.195 136 E C 1.781 178.329 176.600 -0.087 0.000 1.000 136 E CA 1.806 58.136 56.400 -0.116 0.000 0.803 136 E CB -0.113 29.540 29.700 -0.078 0.000 0.750 136 E HN 0.564 nan 8.360 nan 0.000 0.448 137 D N 0.511 120.880 120.400 -0.053 0.000 2.182 137 D HA -0.155 4.484 4.640 -0.001 0.000 0.201 137 D C 1.512 177.795 176.300 -0.028 0.000 0.986 137 D CA 1.093 55.076 54.000 -0.028 0.000 0.847 137 D CB -0.223 40.577 40.800 0.000 0.000 0.942 137 D HN 0.224 nan 8.370 nan 0.000 0.467 138 D N -0.568 119.812 120.400 -0.034 0.000 2.103 138 D HA -0.066 4.573 4.640 -0.001 0.000 0.199 138 D C 2.285 178.553 176.300 -0.054 0.000 0.978 138 D CA 0.406 54.393 54.000 -0.022 0.000 0.829 138 D CB -0.235 40.572 40.800 0.013 0.000 0.981 138 D HN 0.041 nan 8.370 nan 0.000 0.464 139 V N 0.841 120.696 119.914 -0.098 0.000 2.295 139 V HA -0.218 3.901 4.120 -0.001 0.000 0.246 139 V C 2.706 178.750 176.094 -0.082 0.000 1.049 139 V CA 1.081 63.320 62.300 -0.102 0.000 1.024 139 V CB -0.483 31.253 31.823 -0.146 0.000 0.648 139 V HN 0.040 nan 8.190 nan 0.000 0.447 140 V N 0.943 120.809 119.914 -0.080 0.000 2.282 140 V HA -0.268 3.851 4.120 -0.001 0.000 0.249 140 V C 2.623 178.690 176.094 -0.045 0.000 1.057 140 V CA 2.372 64.632 62.300 -0.067 0.000 1.032 140 V CB -1.469 30.318 31.823 -0.059 0.000 0.645 140 V HN 0.640 nan 8.190 nan 0.000 0.447 141 G N -1.066 107.712 108.800 -0.036 0.000 2.448 141 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.219 141 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.219 141 G C 1.135 176.025 174.900 -0.018 0.000 1.127 141 G CA 0.960 46.046 45.100 -0.024 0.000 0.766 141 G HN 0.549 nan 8.290 nan 0.000 0.552 142 D N -0.387 120.002 120.400 -0.017 0.000 2.369 142 D HA 0.092 4.731 4.640 -0.001 0.000 0.211 142 D C 1.299 177.611 176.300 0.019 0.000 1.077 142 D CA 0.662 54.660 54.000 -0.003 0.000 0.842 142 D CB 0.794 41.592 40.800 -0.004 0.000 0.947 142 D HN 0.447 nan 8.370 nan 0.000 0.509 143 T N -1.936 112.625 114.554 0.011 0.000 2.773 143 T HA 0.687 5.037 4.350 -0.001 0.000 0.278 143 T C -0.070 174.647 174.700 0.028 0.000 1.011 143 T CA -0.607 61.523 62.100 0.051 0.000 1.014 143 T CB 2.578 71.456 68.868 0.016 0.000 1.293 143 T HN 0.006 nan 8.240 nan 0.000 0.554 144 S N -1.742 113.995 115.700 0.061 0.000 2.655 144 S HA 0.725 5.194 4.470 -0.001 0.000 0.266 144 S C 0.457 175.075 174.600 0.030 0.000 1.149 144 S CA 0.061 58.270 58.200 0.015 0.000 0.818 144 S CB 0.604 63.807 63.200 0.005 0.000 1.130 144 S HN 2.635 nan 8.310 nan 0.000 0.476 145 G N 0.629 109.405 108.800 -0.041 0.000 2.601 145 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.252 145 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.252 145 G C 0.068 174.901 174.900 -0.112 0.000 1.294 145 G CA 0.612 45.672 45.100 -0.067 0.000 0.912 145 G HN 1.302 nan 8.290 nan 0.000 0.574 146 Y N -0.573 119.751 120.300 0.040 0.000 2.561 146 Y HA 0.134 4.683 4.550 -0.001 0.000 0.291 146 Y C 2.448 178.388 175.900 0.068 0.000 1.141 146 Y CA 1.687 59.808 58.100 0.034 0.000 1.303 146 Y CB -0.273 38.198 38.460 0.019 0.000 1.015 146 Y HN 0.584 nan 8.280 nan 0.000 0.547 147 Y N 1.323 121.672 120.300 0.082 0.000 2.133 147 Y HA -0.305 4.245 4.550 -0.001 0.000 0.287 147 Y C 2.574 178.480 175.900 0.010 0.000 1.134 147 Y CA 2.119 60.239 58.100 0.034 0.000 1.133 147 Y CB -0.795 37.670 38.460 0.008 0.000 0.987 147 Y HN 0.207 nan 8.280 nan 0.000 0.502 148 Q N 0.052 119.790 119.800 -0.102 0.000 2.096 148 Q HA -0.295 4.044 4.340 -0.001 0.000 0.204 148 Q C 2.344 178.245 176.000 -0.165 0.000 0.982 148 Q CA 2.050 57.727 55.803 -0.209 0.000 0.850 148 Q CB -0.195 28.483 28.738 -0.101 0.000 0.901 148 Q HN 0.389 nan 8.270 nan 0.000 0.422 149 R N -0.268 120.178 120.500 -0.090 0.000 2.081 149 R HA -0.134 4.205 4.340 -0.001 0.000 0.235 149 R C 2.227 178.509 176.300 -0.029 0.000 1.131 149 R CA 1.836 57.904 56.100 -0.053 0.000 0.960 149 R CB -0.336 29.953 30.300 -0.019 0.000 0.856 149 R HN 0.316 nan 8.270 nan 0.000 0.436 150 M N 0.020 119.614 119.600 -0.009 0.000 2.117 150 M HA -0.072 4.408 4.480 -0.001 0.000 0.262 150 M C 1.612 177.865 176.300 -0.079 0.000 1.065 150 M CA 1.633 56.929 55.300 -0.008 0.000 1.114 150 M CB -0.277 32.342 32.600 0.032 0.000 1.361 150 M HN 0.175 nan 8.290 nan 0.000 0.408 151 L N -1.476 119.637 121.223 -0.182 0.000 2.017 151 L HA -0.206 4.133 4.340 -0.001 0.000 0.208 151 L C 2.262 179.051 176.870 -0.135 0.000 1.073 151 L CA 0.948 55.665 54.840 -0.206 0.000 0.745 151 L CB -0.841 41.006 42.059 -0.353 0.000 0.894 151 L HN 0.115 nan 8.230 nan 0.000 0.432 152 V N -0.749 119.093 119.914 -0.121 0.000 2.343 152 V HA -0.251 3.868 4.120 -0.001 0.000 0.247 152 V C 2.433 178.492 176.094 -0.058 0.000 1.051 152 V CA 1.439 63.687 62.300 -0.087 0.000 1.036 152 V CB -0.209 31.568 31.823 -0.077 0.000 0.654 152 V HN 0.193 nan 8.190 nan 0.000 0.451 153 V N -0.474 119.414 119.914 -0.043 0.000 2.332 153 V HA -0.242 3.878 4.120 -0.001 0.000 0.248 153 V C 2.377 178.456 176.094 -0.024 0.000 1.055 153 V CA 1.681 63.968 62.300 -0.022 0.000 1.038 153 V CB -0.517 31.306 31.823 -0.001 0.000 0.651 153 V HN 0.370 nan 8.190 nan 0.000 0.450 154 L N -0.824 120.379 121.223 -0.033 0.000 2.056 154 L HA -0.084 4.255 4.340 -0.001 0.000 0.207 154 L C 2.222 179.071 176.870 -0.034 0.000 1.078 154 L CA 1.688 56.510 54.840 -0.029 0.000 0.749 154 L CB -1.170 40.867 42.059 -0.036 0.000 0.901 154 L HN 0.257 nan 8.230 nan 0.000 0.433 155 L N -0.725 120.467 121.223 -0.052 0.000 2.349 155 L HA -0.219 4.120 4.340 -0.001 0.000 0.220 155 L C 2.402 179.249 176.870 -0.037 0.000 1.130 155 L CA 0.487 55.295 54.840 -0.054 0.000 0.791 155 L CB -0.364 41.648 42.059 -0.078 0.000 0.918 155 L HN 0.359 nan 8.230 nan 0.000 0.444 156 Q N -0.066 119.716 119.800 -0.030 0.000 2.291 156 Q HA -0.017 4.322 4.340 -0.001 0.000 0.205 156 Q C 1.576 177.568 176.000 -0.013 0.000 0.970 156 Q CA 0.838 56.629 55.803 -0.021 0.000 0.876 156 Q CB -0.278 28.449 28.738 -0.018 0.000 0.935 156 Q HN 0.437 nan 8.270 nan 0.000 0.455 157 A N 1.092 123.905 122.820 -0.012 0.000 2.799 157 A HA -0.262 4.058 4.320 -0.001 0.000 0.287 157 A C 0.656 178.238 177.584 -0.003 0.000 1.484 157 A CA 1.109 53.144 52.037 -0.004 0.000 0.813 157 A CB -2.408 16.592 19.000 -0.000 0.000 1.009 157 A HN 0.563 nan 8.150 nan 0.000 0.545 158 N N -1.092 117.605 118.700 -0.006 0.000 2.279 158 N HA 0.056 4.795 4.740 -0.001 0.000 0.226 158 N C 0.570 176.075 175.510 -0.008 0.000 1.126 158 N CA -0.275 52.771 53.050 -0.007 0.000 0.846 158 N CB 0.145 38.627 38.487 -0.009 0.000 1.050 158 N HN 0.676 nan 8.380 nan 0.000 0.502 159 R N 1.475 121.971 120.500 -0.006 0.000 2.583 159 R HA -0.058 4.282 4.340 -0.001 0.000 0.274 159 R C -0.579 175.713 176.300 -0.014 0.000 0.998 159 R CA 0.052 56.148 56.100 -0.007 0.000 1.081 159 R CB 0.347 30.646 30.300 -0.001 0.000 0.940 159 R HN 0.044 nan 8.270 nan 0.000 0.413 160 D N 4.874 125.259 120.400 -0.025 0.000 2.419 160 D HA 0.050 4.689 4.640 -0.001 0.000 0.236 160 D C -2.001 174.283 176.300 -0.026 0.000 1.165 160 D CA -0.631 53.348 54.000 -0.035 0.000 0.882 160 D CB 0.527 41.288 40.800 -0.065 0.000 1.201 160 D HN 0.376 nan 8.370 nan 0.000 0.443 161 P HA 0.183 nan 4.420 nan 0.000 0.276 161 P C -0.872 176.419 177.300 -0.015 0.000 1.252 161 P CA -0.512 62.580 63.100 -0.014 0.000 0.802 161 P CB 0.638 32.330 31.700 -0.012 0.000 1.035 162 D N 0.281 120.678 120.400 -0.005 0.000 2.316 162 D HA 0.373 5.012 4.640 -0.001 0.000 0.245 162 D C 0.093 176.393 176.300 -0.000 0.000 1.171 162 D CA 0.560 54.560 54.000 -0.000 0.000 0.856 162 D CB 0.254 41.057 40.800 0.005 0.000 1.090 162 D HN 0.216 nan 8.370 nan 0.000 0.476 163 T N 0.225 114.778 114.554 -0.001 0.000 2.693 163 T HA 0.713 5.062 4.350 -0.001 0.000 0.278 163 T C -0.233 174.472 174.700 0.007 0.000 0.994 163 T CA -0.869 61.231 62.100 -0.000 0.000 1.033 163 T CB 0.955 69.818 68.868 -0.009 0.000 1.342 163 T HN 0.287 nan 8.240 nan 0.000 0.538 164 A N 0.998 123.822 122.820 0.006 0.000 2.540 164 A HA 0.450 4.769 4.320 -0.001 0.000 0.239 164 A C 0.458 178.055 177.584 0.021 0.000 1.061 164 A CA -0.258 51.785 52.037 0.011 0.000 0.758 164 A CB -0.523 18.482 19.000 0.007 0.000 0.991 164 A HN 0.613 nan 8.150 nan 0.000 0.502 165 I N 2.343 122.930 120.570 0.029 0.000 2.529 165 I HA 0.090 4.259 4.170 -0.001 0.000 0.284 165 I C 0.451 176.598 176.117 0.049 0.000 1.082 165 I CA -0.429 60.903 61.300 0.054 0.000 1.406 165 I CB 0.920 38.941 38.000 0.035 0.000 1.405 165 I HN 0.814 nan 8.210 nan 0.000 0.548 166 D N 4.008 124.455 120.400 0.079 0.000 2.443 166 D HA 0.211 4.850 4.640 -0.001 0.000 0.221 166 D C 0.835 177.176 176.300 0.067 0.000 1.097 166 D CA -0.370 53.665 54.000 0.058 0.000 0.865 166 D CB 0.810 41.637 40.800 0.046 0.000 1.034 166 D HN 0.459 nan 8.370 nan 0.000 0.511 167 D N 2.837 123.258 120.400 0.036 0.000 2.116 167 D HA -0.214 4.426 4.640 -0.001 0.000 0.193 167 D C 1.724 178.042 176.300 0.029 0.000 0.998 167 D CA 1.464 55.477 54.000 0.022 0.000 0.836 167 D CB 0.064 40.870 40.800 0.010 0.000 0.951 167 D HN 0.573 nan 8.370 nan 0.000 0.449 168 A N 0.581 123.420 122.820 0.032 0.000 1.933 168 A HA -0.232 4.087 4.320 -0.001 0.000 0.218 168 A C 2.165 179.779 177.584 0.050 0.000 1.175 168 A CA 1.770 53.827 52.037 0.032 0.000 0.628 168 A CB -0.549 18.466 19.000 0.025 0.000 0.814 168 A HN 0.119 nan 8.150 nan 0.000 0.444 169 Q N -0.217 119.627 119.800 0.073 0.000 2.119 169 Q HA -0.067 4.273 4.340 -0.001 0.000 0.201 169 Q C 1.884 177.999 176.000 0.192 0.000 0.972 169 Q CA 1.823 57.697 55.803 0.119 0.000 0.847 169 Q CB -0.543 28.262 28.738 0.111 0.000 0.903 169 Q HN 0.359 nan 8.270 nan 0.000 0.433 170 V N 0.611 120.608 119.914 0.138 0.000 2.295 170 V HA -0.254 3.865 4.120 -0.001 0.000 0.246 170 V C 2.039 178.137 176.094 0.006 0.000 1.049 170 V CA 2.178 64.467 62.300 -0.018 0.000 1.024 170 V CB -0.514 31.250 31.823 -0.098 0.000 0.648 170 V HN 0.428 nan 8.190 nan 0.000 0.447 171 E N -0.147 120.068 120.200 0.025 0.000 2.058 171 E HA -0.223 4.126 4.350 -0.001 0.000 0.194 171 E C 2.306 178.936 176.600 0.051 0.000 0.997 171 E CA 1.367 57.785 56.400 0.030 0.000 0.801 171 E CB -0.220 29.495 29.700 0.025 0.000 0.746 171 E HN 0.449 nan 8.360 nan 0.000 0.450 172 L N 1.175 122.432 121.223 0.057 0.000 2.013 172 L HA -0.256 4.084 4.340 -0.001 0.000 0.212 172 L C 1.971 178.882 176.870 0.067 0.000 1.073 172 L CA 1.341 56.217 54.840 0.059 0.000 0.753 172 L CB -0.282 41.809 42.059 0.052 0.000 0.890 172 L HN 0.170 nan 8.230 nan 0.000 0.432 173 D N -0.445 120.004 120.400 0.083 0.000 2.117 173 D HA -0.121 4.518 4.640 -0.001 0.000 0.198 173 D C 2.144 178.486 176.300 0.070 0.000 0.982 173 D CA 1.343 55.389 54.000 0.077 0.000 0.828 173 D CB 0.023 40.911 40.800 0.146 0.000 0.967 173 D HN 0.353 nan 8.370 nan 0.000 0.464 174 A N 0.736 123.612 122.820 0.093 0.000 1.877 174 A HA -0.230 4.089 4.320 -0.001 0.000 0.216 174 A C 2.167 179.898 177.584 0.245 0.000 1.186 174 A CA 1.900 54.047 52.037 0.184 0.000 0.620 174 A CB -0.644 18.444 19.000 0.147 0.000 0.822 174 A HN 0.161 nan 8.150 nan 0.000 0.443 175 Q N -0.061 119.841 119.800 0.169 0.000 2.119 175 Q HA 0.007 4.346 4.340 -0.001 0.000 0.201 175 Q C 1.960 178.079 176.000 0.198 0.000 0.972 175 Q CA 2.052 57.984 55.803 0.214 0.000 0.847 175 Q CB -0.596 28.228 28.738 0.142 0.000 0.903 175 Q HN 0.539 nan 8.270 nan 0.000 0.433 176 A N 0.262 123.146 122.820 0.107 0.000 1.902 176 A HA -0.125 4.194 4.320 -0.001 0.000 0.217 176 A C 2.109 179.685 177.584 -0.013 0.000 1.181 176 A CA 1.452 53.510 52.037 0.036 0.000 0.623 176 A CB -0.770 18.229 19.000 -0.002 0.000 0.818 176 A HN 0.460 nan 8.150 nan 0.000 0.443 177 L N -2.036 119.165 121.223 -0.037 0.000 2.056 177 L HA -0.138 4.202 4.340 -0.001 0.000 0.207 177 L C 2.493 179.439 176.870 0.128 0.000 1.078 177 L CA 1.240 55.936 54.840 -0.241 0.000 0.749 177 L CB -0.557 41.291 42.059 -0.352 0.000 0.901 177 L HN 0.445 nan 8.230 nan 0.000 0.433 178 F N 1.297 121.384 119.950 0.229 0.000 2.095 178 F HA -0.278 4.249 4.527 -0.001 0.000 0.298 178 F C 2.605 178.495 175.800 0.151 0.000 1.104 178 F CA 1.739 59.913 58.000 0.290 0.000 1.232 178 F CB -0.545 38.550 39.000 0.158 0.000 0.987 178 F HN 0.110 nan 8.300 nan 0.000 0.475 179 Q N -0.645 119.183 119.800 0.047 0.000 2.167 179 Q HA -0.067 4.273 4.340 -0.001 0.000 0.202 179 Q C 2.268 178.254 176.000 -0.023 0.000 0.970 179 Q CA 1.199 56.956 55.803 -0.077 0.000 0.855 179 Q CB -0.378 28.346 28.738 -0.023 0.000 0.911 179 Q HN 0.471 nan 8.270 nan 0.000 0.438 180 A N 0.172 122.998 122.820 0.009 0.000 2.119 180 A HA 0.084 4.404 4.320 -0.001 0.000 0.216 180 A C 1.653 179.355 177.584 0.198 0.000 1.152 180 A CA 1.269 53.335 52.037 0.048 0.000 0.708 180 A CB -0.155 18.811 19.000 -0.056 0.000 0.805 180 A HN 0.424 nan 8.150 nan 0.000 0.460 181 G N -1.218 107.725 108.800 0.239 0.000 2.478 181 G HA2 0.174 4.133 3.960 -0.001 0.000 0.211 181 G HA3 0.174 4.133 3.960 -0.001 0.000 0.211 181 G C 1.064 176.036 174.900 0.120 0.000 1.726 181 G CA 0.442 45.714 45.100 0.287 0.000 0.725 181 G HN 0.184 nan 8.290 nan 0.000 0.654 182 E N 0.860 121.139 120.200 0.132 0.000 2.085 182 E HA -0.057 4.292 4.350 -0.001 0.000 0.194 182 E C 2.399 178.955 176.600 -0.073 0.000 0.994 182 E CA 0.737 57.163 56.400 0.043 0.000 0.801 182 E CB -0.297 29.517 29.700 0.190 0.000 0.743 182 E HN 0.368 nan 8.360 nan 0.000 0.453 183 L N 0.330 121.410 121.223 -0.238 0.000 2.627 183 L HA 0.078 4.417 4.340 -0.001 0.000 0.233 183 L C 1.145 177.971 176.870 -0.074 0.000 1.144 183 L CA 0.198 54.900 54.840 -0.230 0.000 0.892 183 L CB -0.036 41.773 42.059 -0.417 0.000 1.039 183 L HN -0.128 nan 8.230 nan 0.000 0.442 184 K N 0.009 120.405 120.400 -0.007 0.000 2.207 184 K HA 0.122 4.442 4.320 -0.001 0.000 0.255 184 K C -1.230 175.457 176.600 0.146 0.000 0.941 184 K CA -0.867 55.456 56.287 0.060 0.000 0.825 184 K CB 1.459 33.985 32.500 0.044 0.000 1.119 184 K HN -0.100 nan 8.250 nan 0.000 0.430 185 W N 5.041 126.324 121.300 -0.028 0.000 2.546 185 W HA 0.342 5.001 4.660 -0.001 0.000 0.323 185 W C 0.238 176.744 176.519 -0.021 0.000 1.272 185 W CA 1.025 58.356 57.345 -0.023 0.000 1.404 185 W CB -0.664 28.785 29.460 -0.018 0.000 1.411 185 W HN 0.881 nan 8.180 nan 0.000 0.480 186 G N 3.447 112.171 108.800 -0.126 0.000 2.548 186 G HA2 0.020 3.980 3.960 -0.001 0.000 0.208 186 G HA3 0.020 3.980 3.960 -0.001 0.000 0.208 186 G C -0.765 174.067 174.900 -0.113 0.000 1.308 186 G CA -0.445 44.506 45.100 -0.249 0.000 0.924 186 G HN 0.690 nan 8.290 nan 0.000 0.540 187 T N -0.113 114.363 114.554 -0.130 0.000 2.909 187 T HA 0.569 4.918 4.350 -0.001 0.000 0.299 187 T C -1.226 173.427 174.700 -0.078 0.000 1.073 187 T CA -0.317 61.735 62.100 -0.080 0.000 0.999 187 T CB 2.172 70.950 68.868 -0.150 0.000 1.098 187 T HN 0.680 nan 8.240 nan 0.000 0.477 188 D N 1.310 121.718 120.400 0.014 0.000 2.557 188 D HA 0.247 4.887 4.640 -0.001 0.000 0.236 188 D C 0.797 177.111 176.300 0.024 0.000 1.154 188 D CA -0.402 53.598 54.000 -0.001 0.000 0.985 188 D CB 0.590 41.411 40.800 0.035 0.000 1.010 188 D HN 0.458 nan 8.370 nan 0.000 0.516 189 E N 0.872 120.943 120.200 -0.215 0.000 2.160 189 E HA -0.212 4.138 4.350 -0.001 0.000 0.195 189 E C 1.536 178.045 176.600 -0.152 0.000 0.991 189 E CA 0.898 57.106 56.400 -0.319 0.000 0.810 189 E CB 0.135 29.275 29.700 -0.932 0.000 0.742 189 E HN 0.570 nan 8.360 nan 0.000 0.466 190 E N 0.615 120.740 120.200 -0.126 0.000 2.118 190 E HA -0.238 4.111 4.350 -0.001 0.000 0.195 190 E C 1.505 178.146 176.600 0.068 0.000 0.992 190 E CA 1.029 57.470 56.400 0.069 0.000 0.804 190 E CB 0.207 29.978 29.700 0.117 0.000 0.741 190 E HN -0.023 nan 8.360 nan 0.000 0.458 191 K N -0.165 120.263 120.400 0.048 0.000 2.103 191 K HA -0.087 4.232 4.320 -0.001 0.000 0.204 191 K C 1.921 178.506 176.600 -0.025 0.000 1.052 191 K CA 0.854 57.138 56.287 -0.005 0.000 0.945 191 K CB -0.415 32.048 32.500 -0.062 0.000 0.722 191 K HN 0.193 nan 8.250 nan 0.000 0.443 192 F N 0.930 120.856 119.950 -0.040 0.000 2.102 192 F HA -0.212 4.314 4.527 -0.001 0.000 0.298 192 F C 2.571 178.364 175.800 -0.012 0.000 1.105 192 F CA 0.912 58.890 58.000 -0.036 0.000 1.239 192 F CB -0.661 38.295 39.000 -0.073 0.000 0.991 192 F HN -0.223 nan 8.300 nan 0.000 0.474 193 I N -0.765 119.917 120.570 0.188 0.000 2.208 193 I HA -0.290 3.879 4.170 -0.001 0.000 0.245 193 I C 2.363 178.530 176.117 0.084 0.000 1.097 193 I CA 2.002 63.378 61.300 0.126 0.000 1.363 193 I CB -1.580 36.501 38.000 0.135 0.000 1.051 193 I HN 0.302 nan 8.210 nan 0.000 0.413 194 T N 0.088 114.680 114.554 0.065 0.000 2.777 194 T HA -0.125 4.224 4.350 -0.001 0.000 0.266 194 T C 2.132 176.847 174.700 0.025 0.000 1.040 194 T CA 1.773 63.895 62.100 0.036 0.000 1.141 194 T CB -0.349 68.533 68.868 0.023 0.000 0.868 194 T HN 0.375 nan 8.240 nan 0.000 0.444 195 I N 0.936 121.517 120.570 0.018 0.000 2.163 195 I HA -0.017 4.153 4.170 -0.001 0.000 0.240 195 I C 2.390 178.538 176.117 0.052 0.000 1.081 195 I CA 0.657 61.968 61.300 0.018 0.000 1.353 195 I CB -1.119 36.868 38.000 -0.022 0.000 1.054 195 I HN 0.271 nan 8.210 nan 0.000 0.407 196 L N 1.047 122.319 121.223 0.082 0.000 2.093 196 L HA 0.011 4.351 4.340 -0.001 0.000 0.208 196 L C 2.646 179.563 176.870 0.079 0.000 1.085 196 L CA 2.228 57.139 54.840 0.118 0.000 0.755 196 L CB -1.947 40.207 42.059 0.158 0.000 0.904 196 L HN 0.373 nan 8.230 nan 0.000 0.435 197 G N -2.225 106.612 108.800 0.060 0.000 2.464 197 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.217 197 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.217 197 G C 1.518 176.430 174.900 0.020 0.000 1.138 197 G CA 1.171 46.293 45.100 0.037 0.000 0.793 197 G HN 0.462 nan 8.290 nan 0.000 0.539 198 T N -2.696 111.867 114.554 0.015 0.000 2.959 198 T HA 0.313 4.663 4.350 -0.001 0.000 0.254 198 T C 1.028 175.717 174.700 -0.018 0.000 1.003 198 T CA -0.494 61.605 62.100 -0.003 0.000 0.950 198 T CB 0.454 69.317 68.868 -0.010 0.000 1.090 198 T HN -0.067 nan 8.240 nan 0.000 0.503 199 R N 3.285 123.778 120.500 -0.011 0.000 2.641 199 R HA 0.415 4.755 4.340 -0.001 0.000 0.269 199 R C 0.901 177.192 176.300 -0.015 0.000 1.074 199 R CA 0.099 56.178 56.100 -0.035 0.000 1.133 199 R CB 0.648 30.976 30.300 0.045 0.000 1.029 199 R HN 0.627 nan 8.270 nan 0.000 0.488 200 S N -0.164 115.518 115.700 -0.031 0.000 2.576 200 S HA 0.009 4.478 4.470 -0.001 0.000 0.272 200 S C 1.538 176.142 174.600 0.007 0.000 1.352 200 S CA -0.720 57.477 58.200 -0.006 0.000 1.021 200 S CB 0.710 63.906 63.200 -0.007 0.000 0.887 200 S HN 0.296 nan 8.310 nan 0.000 0.542 201 V N 2.413 122.322 119.914 -0.008 0.000 2.261 201 V HA -0.187 3.933 4.120 -0.001 0.000 0.246 201 V C 3.037 179.096 176.094 -0.059 0.000 1.047 201 V CA 2.428 64.709 62.300 -0.032 0.000 1.015 201 V CB -1.631 30.188 31.823 -0.008 0.000 0.642 201 V HN 1.102 nan 8.190 nan 0.000 0.446 202 S N -0.199 115.487 115.700 -0.023 0.000 2.383 202 S HA -0.343 4.127 4.470 -0.001 0.000 0.229 202 S C 1.937 176.509 174.600 -0.048 0.000 1.030 202 S CA 2.061 60.243 58.200 -0.030 0.000 1.002 202 S CB -0.788 62.411 63.200 -0.002 0.000 0.829 202 S HN 0.800 nan 8.310 nan 0.000 0.467 203 H N 1.841 120.845 119.070 -0.110 0.000 2.293 203 H HA 0.106 4.661 4.556 -0.001 0.000 0.300 203 H C 1.936 177.140 175.328 -0.207 0.000 1.082 203 H CA 1.974 57.950 56.048 -0.121 0.000 1.308 203 H CB -0.536 29.170 29.762 -0.093 0.000 1.375 203 H HN 0.339 nan 8.280 nan 0.000 0.495 204 L N -0.064 121.002 121.223 -0.263 0.000 2.127 204 L HA -0.174 4.166 4.340 -0.001 0.000 0.211 204 L C 2.745 179.011 176.870 -1.007 0.000 1.089 204 L CA 1.371 55.840 54.840 -0.618 0.000 0.757 204 L CB -0.359 41.363 42.059 -0.561 0.000 0.899 204 L HN 0.305 nan 8.230 nan 0.000 0.434 205 R N -0.627 119.502 120.500 -0.619 0.000 2.096 205 R HA -0.110 4.230 4.340 -0.001 0.000 0.235 205 R C 2.435 178.582 176.300 -0.255 0.000 1.127 205 R CA 0.974 56.828 56.100 -0.411 0.000 0.968 205 R CB -0.143 30.060 30.300 -0.163 0.000 0.861 205 R HN 0.262 nan 8.270 nan 0.000 0.440 206 R N 0.048 120.390 120.500 -0.263 0.000 2.115 206 R HA -0.019 4.320 4.340 -0.001 0.000 0.226 206 R C 2.201 178.397 176.300 -0.174 0.000 1.100 206 R CA 0.817 56.809 56.100 -0.180 0.000 0.980 206 R CB -0.451 29.737 30.300 -0.187 0.000 0.875 206 R HN 0.127 nan 8.270 nan 0.000 0.445 207 V N 0.990 120.721 119.914 -0.305 0.000 2.427 207 V HA -0.206 3.913 4.120 -0.001 0.000 0.248 207 V C 2.118 178.283 176.094 0.118 0.000 1.051 207 V CA 1.421 63.623 62.300 -0.163 0.000 1.048 207 V CB -0.566 31.108 31.823 -0.249 0.000 0.666 207 V HN 0.053 nan 8.190 nan 0.000 0.456 208 F N 0.690 120.624 119.950 -0.027 0.000 2.134 208 F HA -0.121 4.406 4.527 -0.001 0.000 0.299 208 F C 2.295 178.139 175.800 0.073 0.000 1.097 208 F CA 1.248 59.264 58.000 0.026 0.000 1.264 208 F CB -1.086 37.918 39.000 0.007 0.000 1.001 208 F HN 0.273 nan 8.300 nan 0.000 0.479 209 D N -0.175 120.354 120.400 0.217 0.000 2.123 209 D HA -0.121 4.518 4.640 -0.001 0.000 0.200 209 D C 2.220 178.568 176.300 0.081 0.000 0.976 209 D CA 1.043 55.115 54.000 0.119 0.000 0.831 209 D CB -0.252 40.583 40.800 0.059 0.000 0.974 209 D HN 0.042 nan 8.370 nan 0.000 0.469 210 K N -0.026 120.412 120.400 0.065 0.000 2.097 210 K HA -0.167 4.152 4.320 -0.001 0.000 0.206 210 K C 2.073 178.696 176.600 0.037 0.000 1.049 210 K CA 0.892 57.195 56.287 0.027 0.000 0.933 210 K CB -0.652 31.854 32.500 0.010 0.000 0.717 210 K HN 0.178 nan 8.250 nan 0.000 0.442 211 Y N 0.117 120.414 120.300 -0.004 0.000 2.293 211 Y HA -0.174 4.375 4.550 -0.001 0.000 0.291 211 Y C 2.054 177.921 175.900 -0.056 0.000 1.137 211 Y CA 2.055 60.141 58.100 -0.024 0.000 1.202 211 Y CB -0.205 38.290 38.460 0.058 0.000 0.990 211 Y HN 0.202 nan 8.280 nan 0.000 0.537 212 M N -0.239 119.391 119.600 0.051 0.000 2.099 212 M HA -0.147 4.332 4.480 -0.001 0.000 0.262 212 M C 1.954 178.159 176.300 -0.158 0.000 1.067 212 M CA 2.519 57.799 55.300 -0.033 0.000 1.124 212 M CB -0.958 31.674 32.600 0.054 0.000 1.353 212 M HN 0.092 nan 8.290 nan 0.000 0.410 213 T N 0.287 114.768 114.554 -0.120 0.000 2.759 213 T HA -0.109 4.240 4.350 -0.001 0.000 0.269 213 T C 1.920 176.491 174.700 -0.215 0.000 1.042 213 T CA 1.991 64.010 62.100 -0.136 0.000 1.140 213 T CB -0.585 68.230 68.868 -0.087 0.000 0.864 213 T HN 0.327 nan 8.240 nan 0.000 0.455 214 I N 1.311 121.696 120.570 -0.308 0.000 2.333 214 I HA -0.044 4.126 4.170 -0.001 0.000 0.246 214 I C 2.763 178.470 176.117 -0.684 0.000 1.106 214 I CA 1.407 62.441 61.300 -0.444 0.000 1.411 214 I CB -0.903 36.805 38.000 -0.488 0.000 1.082 214 I HN 0.587 nan 8.210 nan 0.000 0.420 215 S N -0.864 114.334 115.700 -0.837 0.000 2.502 215 S HA 0.340 4.809 4.470 -0.001 0.000 0.215 215 S C 1.840 176.187 174.600 -0.421 0.000 1.009 215 S CA 0.657 58.399 58.200 -0.764 0.000 0.908 215 S CB 0.633 63.296 63.200 -0.894 0.000 0.801 215 S HN 1.174 nan 8.310 nan 0.000 0.505 216 G N 0.472 109.031 108.800 -0.400 0.000 2.179 216 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.260 216 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.260 216 G C -0.158 174.461 174.900 -0.469 0.000 0.977 216 G CA 0.393 45.241 45.100 -0.420 0.000 0.641 216 G HN 0.502 nan 8.290 nan 0.000 0.533 217 F N 0.504 120.387 119.950 -0.111 0.000 2.538 217 F HA 0.670 5.196 4.527 -0.001 0.000 0.325 217 F C 0.505 176.363 175.800 0.097 0.000 1.066 217 F CA -1.079 56.931 58.000 0.016 0.000 0.946 217 F CB 1.435 40.496 39.000 0.102 0.000 1.199 217 F HN -0.109 nan 8.300 nan 0.000 0.473 218 Q N 1.151 121.142 119.800 0.319 0.000 2.259 218 Q HA 0.166 4.505 4.340 -0.001 0.000 0.246 218 Q C 1.524 177.665 176.000 0.235 0.000 0.920 218 Q CA -0.113 55.819 55.803 0.215 0.000 0.895 218 Q CB 1.951 30.746 28.738 0.095 0.000 1.220 218 Q HN 0.786 nan 8.270 nan 0.000 0.439 219 I N 2.349 122.968 120.570 0.082 0.000 2.315 219 I HA -0.291 3.879 4.170 -0.001 0.000 0.251 219 I C 1.498 177.536 176.117 -0.133 0.000 1.125 219 I CA 1.776 62.980 61.300 -0.159 0.000 1.392 219 I CB -0.318 37.383 38.000 -0.499 0.000 1.065 219 I HN 0.712 nan 8.210 nan 0.000 0.424 220 E N 0.359 120.481 120.200 -0.130 0.000 2.110 220 E HA -0.241 4.108 4.350 -0.001 0.000 0.193 220 E C 2.115 178.682 176.600 -0.055 0.000 0.988 220 E CA 1.934 58.271 56.400 -0.105 0.000 0.804 220 E CB -0.289 29.362 29.700 -0.082 0.000 0.745 220 E HN 0.770 nan 8.360 nan 0.000 0.458 221 E N -0.241 119.965 120.200 0.009 0.000 2.072 221 E HA -0.124 4.225 4.350 -0.001 0.000 0.191 221 E C 2.024 178.576 176.600 -0.081 0.000 0.985 221 E CA 1.385 57.792 56.400 0.013 0.000 0.801 221 E CB -0.170 29.616 29.700 0.143 0.000 0.750 221 E HN 0.148 nan 8.360 nan 0.000 0.452 222 T N 1.224 115.740 114.554 -0.062 0.000 2.746 222 T HA -0.130 4.219 4.350 -0.001 0.000 0.267 222 T C 2.200 176.813 174.700 -0.145 0.000 1.039 222 T CA 1.093 63.128 62.100 -0.108 0.000 1.142 222 T CB -0.298 68.632 68.868 0.104 0.000 0.866 222 T HN 0.028 nan 8.240 nan 0.000 0.444 223 I N 1.633 122.110 120.570 -0.155 0.000 2.163 223 I HA -0.182 3.987 4.170 -0.001 0.000 0.243 223 I C 2.477 178.476 176.117 -0.198 0.000 1.085 223 I CA 1.629 62.784 61.300 -0.241 0.000 1.347 223 I CB -1.018 36.859 38.000 -0.204 0.000 1.044 223 I HN 0.491 nan 8.210 nan 0.000 0.408 224 D N -0.280 120.037 120.400 -0.139 0.000 2.178 224 D HA -0.178 4.461 4.640 -0.001 0.000 0.202 224 D C 2.367 178.598 176.300 -0.114 0.000 0.974 224 D CA 1.317 55.250 54.000 -0.112 0.000 0.841 224 D CB -0.174 40.581 40.800 -0.075 0.000 0.953 224 D HN 0.350 nan 8.370 nan 0.000 0.478 225 R N -0.310 120.110 120.500 -0.133 0.000 2.093 225 R HA 0.047 4.386 4.340 -0.001 0.000 0.224 225 R C 2.035 178.256 176.300 -0.131 0.000 1.101 225 R CA 0.936 56.958 56.100 -0.131 0.000 0.979 225 R CB 0.096 30.284 30.300 -0.186 0.000 0.877 225 R HN 0.184 nan 8.270 nan 0.000 0.441 226 E N -0.055 120.043 120.200 -0.169 0.000 2.140 226 E HA -0.029 4.320 4.350 -0.001 0.000 0.191 226 E C 1.032 177.507 176.600 -0.208 0.000 0.973 226 E CA 1.151 57.438 56.400 -0.189 0.000 0.829 226 E CB 0.178 29.723 29.700 -0.259 0.000 0.781 226 E HN 0.339 nan 8.360 nan 0.000 0.466 227 T N -1.192 113.227 114.554 -0.226 0.000 2.870 227 T HA 0.612 4.961 4.350 -0.001 0.000 0.277 227 T C 0.168 174.783 174.700 -0.142 0.000 1.000 227 T CA -0.567 61.413 62.100 -0.200 0.000 0.982 227 T CB 2.069 70.792 68.868 -0.243 0.000 1.249 227 T HN 0.070 nan 8.240 nan 0.000 0.589 228 S N -1.858 113.768 115.700 -0.122 0.000 2.611 228 S HA 0.754 5.223 4.470 -0.001 0.000 0.268 228 S C 0.431 174.971 174.600 -0.100 0.000 1.156 228 S CA -0.110 58.030 58.200 -0.100 0.000 0.817 228 S CB 0.839 63.989 63.200 -0.083 0.000 1.122 228 S HN 2.491 nan 8.310 nan 0.000 0.466 229 G N 2.237 110.976 108.800 -0.102 0.000 2.539 229 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.256 229 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.256 229 G C 0.386 175.182 174.900 -0.173 0.000 1.233 229 G CA 0.432 45.457 45.100 -0.125 0.000 0.936 229 G HN 0.850 nan 8.290 nan 0.000 0.571 230 N N -0.252 118.285 118.700 -0.272 0.000 2.244 230 N HA -0.048 4.692 4.740 -0.001 0.000 0.183 230 N C 2.340 177.667 175.510 -0.305 0.000 1.016 230 N CA 1.527 54.290 53.050 -0.479 0.000 0.866 230 N CB -0.323 37.526 38.487 -1.062 0.000 0.980 230 N HN 0.527 nan 8.380 nan 0.000 0.430 231 L N 1.962 123.107 121.223 -0.131 0.000 2.046 231 L HA -0.110 4.229 4.340 -0.001 0.000 0.208 231 L C 2.256 179.105 176.870 -0.035 0.000 1.077 231 L CA 1.711 56.571 54.840 0.033 0.000 0.747 231 L CB -0.604 41.477 42.059 0.037 0.000 0.896 231 L HN 0.182 nan 8.230 nan 0.000 0.432 232 E N -0.722 119.423 120.200 -0.092 0.000 2.031 232 E HA -0.258 4.091 4.350 -0.001 0.000 0.193 232 E C 1.874 178.425 176.600 -0.082 0.000 0.994 232 E CA 1.413 57.748 56.400 -0.108 0.000 0.800 232 E CB -0.118 29.514 29.700 -0.114 0.000 0.752 232 E HN 0.568 nan 8.360 nan 0.000 0.447 233 N N 1.072 119.725 118.700 -0.078 0.000 2.104 233 N HA -0.190 4.549 4.740 -0.001 0.000 0.190 233 N C 2.051 177.555 175.510 -0.010 0.000 1.024 233 N CA 0.927 53.947 53.050 -0.049 0.000 0.853 233 N CB -0.450 37.999 38.487 -0.063 0.000 1.008 233 N HN 0.270 nan 8.380 nan 0.000 0.424 234 L N 0.988 122.232 121.223 0.035 0.000 1.994 234 L HA -0.132 4.207 4.340 -0.001 0.000 0.208 234 L C 2.171 179.046 176.870 0.008 0.000 1.071 234 L CA 1.126 56.021 54.840 0.091 0.000 0.745 234 L CB -0.330 41.877 42.059 0.247 0.000 0.892 234 L HN 0.139 nan 8.230 nan 0.000 0.431 235 L N -0.586 120.632 121.223 -0.008 0.000 2.079 235 L HA -0.284 4.055 4.340 -0.001 0.000 0.210 235 L C 2.534 179.359 176.870 -0.075 0.000 1.081 235 L CA 1.121 55.938 54.840 -0.038 0.000 0.752 235 L CB -0.421 41.592 42.059 -0.076 0.000 0.896 235 L HN 0.344 nan 8.230 nan 0.000 0.433 236 L N -0.626 120.545 121.223 -0.086 0.000 2.056 236 L HA -0.184 4.155 4.340 -0.001 0.000 0.207 236 L C 2.886 179.673 176.870 -0.137 0.000 1.078 236 L CA 1.126 55.908 54.840 -0.097 0.000 0.749 236 L CB -0.658 41.361 42.059 -0.067 0.000 0.901 236 L HN 0.240 nan 8.230 nan 0.000 0.433 237 A N -0.359 122.358 122.820 -0.171 0.000 1.902 237 A HA -0.159 4.160 4.320 -0.001 0.000 0.217 237 A C 2.317 179.626 177.584 -0.458 0.000 1.181 237 A CA 1.826 53.589 52.037 -0.456 0.000 0.623 237 A CB -0.824 17.995 19.000 -0.300 0.000 0.818 237 A HN 0.197 nan 8.150 nan 0.000 0.443 238 V N -0.477 119.314 119.914 -0.205 0.000 2.295 238 V HA -0.232 3.887 4.120 -0.001 0.000 0.246 238 V C 2.578 178.646 176.094 -0.042 0.000 1.049 238 V CA 2.010 64.248 62.300 -0.104 0.000 1.024 238 V CB -0.803 31.011 31.823 -0.016 0.000 0.648 238 V HN 0.369 nan 8.190 nan 0.000 0.447 239 V N -0.393 119.494 119.914 -0.044 0.000 2.343 239 V HA -0.298 3.821 4.120 -0.001 0.000 0.247 239 V C 2.442 178.537 176.094 0.002 0.000 1.051 239 V CA 2.178 64.466 62.300 -0.020 0.000 1.036 239 V CB -0.679 30.986 31.823 -0.263 0.000 0.654 239 V HN 0.516 nan 8.190 nan 0.000 0.451 240 K N 0.065 120.414 120.400 -0.084 0.000 2.032 240 K HA -0.154 4.166 4.320 -0.001 0.000 0.209 240 K C 2.364 178.981 176.600 0.029 0.000 1.048 240 K CA 1.863 58.140 56.287 -0.018 0.000 0.927 240 K CB -0.334 32.162 32.500 -0.006 0.000 0.712 240 K HN 0.398 nan 8.250 nan 0.000 0.441 241 S N 0.411 116.054 115.700 -0.096 0.000 2.402 241 S HA -0.101 4.368 4.470 -0.001 0.000 0.229 241 S C 2.100 176.743 174.600 0.073 0.000 1.021 241 S CA 1.031 59.235 58.200 0.008 0.000 0.974 241 S CB -0.235 62.921 63.200 -0.073 0.000 0.800 241 S HN 0.108 nan 8.310 nan 0.000 0.484 242 I N 1.640 122.267 120.570 0.095 0.000 2.286 242 I HA -0.105 4.064 4.170 -0.001 0.000 0.248 242 I C 2.567 178.765 176.117 0.135 0.000 1.115 242 I CA 1.103 62.476 61.300 0.122 0.000 1.392 242 I CB -1.178 36.940 38.000 0.196 0.000 1.065 242 I HN 0.397 nan 8.210 nan 0.000 0.418 243 R N -0.075 120.538 120.500 0.188 0.000 2.066 243 R HA 0.014 4.354 4.340 -0.001 0.000 0.232 243 R C 1.005 177.374 176.300 0.116 0.000 1.131 243 R CA 1.514 57.714 56.100 0.165 0.000 0.955 243 R CB -0.102 30.298 30.300 0.166 0.000 0.851 243 R HN 0.479 nan 8.270 nan 0.000 0.432 244 S N -0.903 114.871 115.700 0.123 0.000 2.511 244 S HA 0.138 4.607 4.470 -0.001 0.000 0.283 244 S C 0.614 175.312 174.600 0.164 0.000 1.078 244 S CA -0.623 57.649 58.200 0.121 0.000 0.994 244 S CB 0.785 64.048 63.200 0.105 0.000 1.171 244 S HN 0.013 nan 8.310 nan 0.000 0.444 245 I N 5.120 125.784 120.570 0.157 0.000 2.127 245 I HA 0.004 4.173 4.170 -0.001 0.000 0.241 245 I C -0.678 175.563 176.117 0.207 0.000 1.075 245 I CA 1.545 62.970 61.300 0.208 0.000 1.334 245 I CB -1.990 36.107 38.000 0.162 0.000 1.040 245 I HN 0.622 nan 8.210 nan 0.000 0.405 246 P HA -0.201 nan 4.420 nan 0.000 0.216 246 P C 1.754 179.138 177.300 0.140 0.000 1.153 246 P CA 2.143 65.319 63.100 0.126 0.000 0.858 246 P CB -0.209 31.550 31.700 0.099 0.000 0.789 247 A N -1.450 121.459 122.820 0.148 0.000 1.930 247 A HA -0.224 4.095 4.320 -0.001 0.000 0.217 247 A C 2.312 180.018 177.584 0.204 0.000 1.175 247 A CA 1.523 53.651 52.037 0.152 0.000 0.627 247 A CB -1.877 17.193 19.000 0.116 0.000 0.815 247 A HN 0.197 nan 8.150 nan 0.000 0.443 248 Y N 0.411 120.783 120.300 0.120 0.000 2.242 248 Y HA -0.049 4.500 4.550 -0.001 0.000 0.291 248 Y C 1.797 177.791 175.900 0.155 0.000 1.137 248 Y CA 1.504 59.681 58.100 0.128 0.000 1.181 248 Y CB -0.334 38.186 38.460 0.100 0.000 0.989 248 Y HN 0.187 nan 8.280 nan 0.000 0.527 249 L N -0.167 120.985 121.223 -0.117 0.000 2.156 249 L HA -0.108 4.231 4.340 -0.001 0.000 0.208 249 L C 2.723 179.586 176.870 -0.012 0.000 1.095 249 L CA 0.990 55.724 54.840 -0.176 0.000 0.770 249 L CB -0.857 41.200 42.059 -0.003 0.000 0.914 249 L HN 0.328 nan 8.230 nan 0.000 0.439 250 A N -0.409 122.486 122.820 0.125 0.000 2.019 250 A HA -0.232 4.087 4.320 -0.001 0.000 0.219 250 A C 2.244 180.024 177.584 0.327 0.000 1.164 250 A CA 1.678 53.900 52.037 0.308 0.000 0.644 250 A CB -0.338 18.877 19.000 0.358 0.000 0.805 250 A HN 0.479 nan 8.150 nan 0.000 0.449 251 E N -0.590 119.754 120.200 0.239 0.000 2.122 251 E HA -0.126 4.224 4.350 -0.001 0.000 0.190 251 E C 2.062 178.843 176.600 0.302 0.000 0.977 251 E CA 1.330 57.925 56.400 0.325 0.000 0.820 251 E CB -0.100 29.828 29.700 0.379 0.000 0.770 251 E HN 0.652 nan 8.360 nan 0.000 0.462 252 T N -0.750 113.844 114.554 0.066 0.000 2.995 252 T HA -0.041 4.308 4.350 -0.001 0.000 0.269 252 T C 1.891 176.653 174.700 0.103 0.000 1.091 252 T CA 0.488 62.621 62.100 0.055 0.000 1.128 252 T CB -0.119 68.640 68.868 -0.181 0.000 0.891 252 T HN 0.118 nan 8.240 nan 0.000 0.492 253 L N -0.887 120.401 121.223 0.108 0.000 2.023 253 L HA 0.097 4.436 4.340 -0.001 0.000 0.205 253 L C 2.473 179.417 176.870 0.123 0.000 1.073 253 L CA 1.591 56.491 54.840 0.100 0.000 0.745 253 L CB -0.597 41.522 42.059 0.099 0.000 0.900 253 L HN 0.288 nan 8.230 nan 0.000 0.435 254 Y N -0.216 120.091 120.300 0.012 0.000 2.114 254 Y HA -0.362 4.187 4.550 -0.001 0.000 0.282 254 Y C 2.235 177.935 175.900 -0.333 0.000 1.165 254 Y CA 1.877 59.786 58.100 -0.318 0.000 1.148 254 Y CB -0.442 37.205 38.460 -1.356 0.000 0.972 254 Y HN 0.106 nan 8.280 nan 0.000 0.504 255 Y N -0.457 119.840 120.300 -0.005 0.000 2.571 255 Y HA 0.019 4.568 4.550 -0.001 0.000 0.294 255 Y C 2.367 178.217 175.900 -0.083 0.000 1.141 255 Y CA 0.635 58.706 58.100 -0.048 0.000 1.308 255 Y CB -0.559 37.942 38.460 0.068 0.000 1.002 255 Y HN 0.279 nan 8.280 nan 0.000 0.551 256 A N -1.024 121.823 122.820 0.045 0.000 2.072 256 A HA -0.013 4.306 4.320 -0.001 0.000 0.216 256 A C 1.972 179.533 177.584 -0.039 0.000 1.156 256 A CA 1.113 53.163 52.037 0.021 0.000 0.701 256 A CB -0.251 18.766 19.000 0.028 0.000 0.816 256 A HN 0.437 nan 8.150 nan 0.000 0.458 257 M N -1.318 118.206 119.600 -0.126 0.000 2.740 257 M HA 0.079 4.558 4.480 -0.001 0.000 0.253 257 M C 1.946 178.102 176.300 -0.240 0.000 1.341 257 M CA 0.979 56.185 55.300 -0.155 0.000 1.176 257 M CB 0.117 32.625 32.600 -0.152 0.000 1.310 257 M HN 0.406 nan 8.290 nan 0.000 0.531 258 K N 1.305 121.424 120.400 -0.468 0.000 2.144 258 K HA -0.098 4.222 4.320 -0.001 0.000 0.209 258 K C 0.961 177.419 176.600 -0.237 0.000 1.047 258 K CA 1.626 57.582 56.287 -0.552 0.000 0.927 258 K CB -0.775 31.154 32.500 -0.951 0.000 0.716 258 K HN 0.280 nan 8.250 nan 0.000 0.454 259 G N -0.613 108.104 108.800 -0.138 0.000 2.684 259 G HA2 0.299 4.259 3.960 -0.001 0.000 0.255 259 G HA3 0.299 4.259 3.960 -0.001 0.000 0.255 259 G C 0.950 175.820 174.900 -0.049 0.000 1.219 259 G CA -0.124 44.943 45.100 -0.054 0.000 0.901 259 G HN 0.393 nan 8.290 nan 0.000 0.548 260 A N 0.519 123.325 122.820 -0.023 0.000 1.852 260 A HA 0.077 4.396 4.320 -0.001 0.000 0.217 260 A C 2.210 179.784 177.584 -0.016 0.000 1.215 260 A CA 2.464 54.491 52.037 -0.017 0.000 0.641 260 A CB -1.341 17.656 19.000 -0.005 0.000 0.838 260 A HN 1.219 nan 8.150 nan 0.000 0.450 261 G N -2.231 106.564 108.800 -0.007 0.000 2.820 261 G HA2 0.439 4.399 3.960 -0.001 0.000 0.158 261 G HA3 0.439 4.399 3.960 -0.001 0.000 0.158 261 G C -0.185 174.715 174.900 -0.001 0.000 1.715 261 G CA 0.930 46.030 45.100 0.001 0.000 1.057 261 G HN 0.707 nan 8.290 nan 0.000 0.525 262 T N -0.373 114.191 114.554 0.016 0.000 3.159 262 T HA 0.297 4.646 4.350 -0.001 0.000 0.343 262 T C -1.835 172.893 174.700 0.046 0.000 1.364 262 T CA -0.547 61.568 62.100 0.024 0.000 1.102 262 T CB 2.056 70.952 68.868 0.046 0.000 1.263 262 T HN 0.370 nan 8.240 nan 0.000 0.477 263 D N 1.837 122.266 120.400 0.048 0.000 2.494 263 D HA 0.209 4.848 4.640 -0.001 0.000 0.217 263 D C 0.754 177.117 176.300 0.104 0.000 1.153 263 D CA -0.374 53.668 54.000 0.071 0.000 0.954 263 D CB 0.380 41.215 40.800 0.058 0.000 1.034 263 D HN 0.352 nan 8.370 nan 0.000 0.518 264 D N 1.070 121.545 120.400 0.126 0.000 2.178 264 D HA -0.194 4.445 4.640 -0.001 0.000 0.201 264 D C 1.499 177.926 176.300 0.212 0.000 0.980 264 D CA 0.856 54.963 54.000 0.178 0.000 0.842 264 D CB -0.056 40.812 40.800 0.114 0.000 0.948 264 D HN 0.697 nan 8.370 nan 0.000 0.472 265 H N 0.333 119.441 119.070 0.064 0.000 2.319 265 H HA -0.102 4.454 4.556 -0.001 0.000 0.299 265 H C 1.645 177.022 175.328 0.082 0.000 1.092 265 H CA 1.584 57.672 56.048 0.067 0.000 1.302 265 H CB 0.459 30.247 29.762 0.044 0.000 1.373 265 H HN -0.018 nan 8.280 nan 0.000 0.497 266 T N 1.210 115.820 114.554 0.092 0.000 2.857 266 T HA -0.109 4.241 4.350 -0.001 0.000 0.266 266 T C 1.972 176.706 174.700 0.057 0.000 1.048 266 T CA 0.797 62.901 62.100 0.005 0.000 1.139 266 T CB -0.244 68.621 68.868 -0.004 0.000 0.874 266 T HN 0.127 nan 8.240 nan 0.000 0.455 267 L N 1.529 122.802 121.223 0.083 0.000 2.017 267 L HA -0.064 4.276 4.340 -0.001 0.000 0.208 267 L C 2.529 179.452 176.870 0.088 0.000 1.073 267 L CA 1.533 56.411 54.840 0.063 0.000 0.745 267 L CB -0.960 41.139 42.059 0.067 0.000 0.894 267 L HN 0.128 nan 8.230 nan 0.000 0.432 268 I N -0.402 120.266 120.570 0.163 0.000 2.113 268 I HA -0.264 3.905 4.170 -0.001 0.000 0.238 268 I C 2.866 179.092 176.117 0.181 0.000 1.070 268 I CA 1.684 63.091 61.300 0.179 0.000 1.332 268 I CB -1.282 36.858 38.000 0.234 0.000 1.044 268 I HN 0.506 nan 8.210 nan 0.000 0.402 269 R N 0.686 121.330 120.500 0.240 0.000 2.112 269 R HA -0.204 4.136 4.340 -0.001 0.000 0.242 269 R C 2.248 178.680 176.300 0.220 0.000 1.137 269 R CA 2.452 58.730 56.100 0.297 0.000 0.944 269 R CB -0.584 29.802 30.300 0.144 0.000 0.857 269 R HN 0.417 nan 8.270 nan 0.000 0.435 270 V N 0.361 120.344 119.914 0.115 0.000 2.307 270 V HA -0.238 3.881 4.120 -0.001 0.000 0.245 270 V C 2.600 178.733 176.094 0.066 0.000 1.045 270 V CA 1.742 64.090 62.300 0.079 0.000 1.024 270 V CB -0.413 31.429 31.823 0.033 0.000 0.651 270 V HN 0.288 nan 8.190 nan 0.000 0.449 271 I N -0.709 119.885 120.570 0.040 0.000 2.179 271 I HA -0.160 4.010 4.170 -0.001 0.000 0.242 271 I C 2.406 178.527 176.117 0.007 0.000 1.088 271 I CA 1.208 62.511 61.300 0.006 0.000 1.357 271 I CB -0.725 37.258 38.000 -0.029 0.000 1.051 271 I HN 0.297 nan 8.210 nan 0.000 0.409 272 V N 1.118 121.035 119.914 0.006 0.000 2.244 272 V HA -0.245 3.875 4.120 -0.001 0.000 0.244 272 V C 2.743 178.820 176.094 -0.028 0.000 1.042 272 V CA 2.298 64.557 62.300 -0.069 0.000 1.006 272 V CB -1.120 30.578 31.823 -0.207 0.000 0.641 272 V HN 0.716 nan 8.190 nan 0.000 0.446 273 S N 0.502 116.268 115.700 0.109 0.000 2.402 273 S HA -0.235 4.234 4.470 -0.001 0.000 0.233 273 S C 1.886 176.557 174.600 0.118 0.000 1.030 273 S CA 1.361 59.684 58.200 0.204 0.000 1.003 273 S CB -0.376 63.017 63.200 0.322 0.000 0.813 273 S HN 0.537 nan 8.310 nan 0.000 0.477 274 R N 1.070 121.623 120.500 0.087 0.000 2.334 274 R HA 0.232 4.571 4.340 -0.001 0.000 0.212 274 R C 2.459 178.792 176.300 0.055 0.000 0.897 274 R CA 0.783 56.928 56.100 0.074 0.000 1.056 274 R CB -0.543 29.803 30.300 0.076 0.000 1.046 274 R HN 0.738 nan 8.270 nan 0.000 0.513 275 S N 1.353 117.072 115.700 0.032 0.000 2.400 275 S HA -0.203 4.266 4.470 -0.001 0.000 0.234 275 S C 1.193 175.810 174.600 0.028 0.000 1.049 275 S CA 1.394 59.605 58.200 0.019 0.000 1.039 275 S CB -0.141 63.051 63.200 -0.014 0.000 0.856 275 S HN 0.417 nan 8.310 nan 0.000 0.465 276 E N -0.255 119.960 120.200 0.026 0.000 2.569 276 E HA 0.344 4.694 4.350 -0.001 0.000 0.205 276 E C 0.448 177.072 176.600 0.041 0.000 1.006 276 E CA -0.075 56.341 56.400 0.025 0.000 0.985 276 E CB 0.467 30.171 29.700 0.006 0.000 1.060 276 E HN 0.485 nan 8.360 nan 0.000 0.460 277 I N 0.726 121.331 120.570 0.058 0.000 3.818 277 I HA -0.004 4.166 4.170 -0.001 0.000 0.242 277 I C 0.496 176.665 176.117 0.086 0.000 1.111 277 I CA 0.713 62.054 61.300 0.068 0.000 1.576 277 I CB 0.236 38.280 38.000 0.074 0.000 1.572 277 I HN 0.223 nan 8.210 nan 0.000 0.450 278 D N -0.499 119.960 120.400 0.098 0.000 2.712 278 D HA 0.123 4.762 4.640 -0.001 0.000 0.300 278 D C 1.055 177.431 176.300 0.127 0.000 1.521 278 D CA -0.250 53.823 54.000 0.122 0.000 0.790 278 D CB -0.538 40.328 40.800 0.109 0.000 1.155 278 D HN 0.184 nan 8.370 nan 0.000 0.456 279 L N -0.134 121.161 121.223 0.120 0.000 2.191 279 L HA 0.111 4.450 4.340 -0.001 0.000 0.212 279 L C 1.515 178.464 176.870 0.131 0.000 1.103 279 L CA 1.357 56.258 54.840 0.102 0.000 0.769 279 L CB -0.735 41.372 42.059 0.080 0.000 0.908 279 L HN 0.213 nan 8.230 nan 0.000 0.438 280 F N 0.051 120.025 119.950 0.039 0.000 2.206 280 F HA -0.133 4.393 4.527 -0.001 0.000 0.298 280 F C 1.983 177.817 175.800 0.057 0.000 1.090 280 F CA 1.682 59.708 58.000 0.043 0.000 1.323 280 F CB -0.346 38.677 39.000 0.038 0.000 1.028 280 F HN 0.241 nan 8.300 nan 0.000 0.492 281 N N 0.027 118.738 118.700 0.018 0.000 2.171 281 N HA -0.140 4.599 4.740 -0.001 0.000 0.184 281 N C 1.971 177.453 175.510 -0.046 0.000 1.021 281 N CA 1.861 54.878 53.050 -0.053 0.000 0.854 281 N CB -0.441 38.092 38.487 0.076 0.000 0.994 281 N HN 0.165 nan 8.380 nan 0.000 0.426 282 I N 0.765 121.347 120.570 0.020 0.000 2.264 282 I HA -0.158 4.011 4.170 -0.001 0.000 0.248 282 I C 2.346 178.504 176.117 0.068 0.000 1.111 282 I CA 1.107 62.446 61.300 0.065 0.000 1.382 282 I CB -0.942 37.100 38.000 0.071 0.000 1.060 282 I HN 0.257 nan 8.210 nan 0.000 0.418 283 R N 0.361 120.844 120.500 -0.028 0.000 2.070 283 R HA -0.171 4.168 4.340 -0.001 0.000 0.233 283 R C 2.468 178.763 176.300 -0.009 0.000 1.137 283 R CA 1.701 57.779 56.100 -0.035 0.000 0.945 283 R CB -0.359 29.875 30.300 -0.111 0.000 0.845 283 R HN 0.503 nan 8.270 nan 0.000 0.430 284 K N 0.354 120.654 120.400 -0.167 0.000 2.009 284 K HA -0.170 4.149 4.320 -0.001 0.000 0.210 284 K C 1.956 178.557 176.600 0.001 0.000 1.049 284 K CA 1.376 57.587 56.287 -0.127 0.000 0.929 284 K CB -0.096 32.268 32.500 -0.225 0.000 0.714 284 K HN 0.154 nan 8.250 nan 0.000 0.440 285 E N 0.247 120.464 120.200 0.028 0.000 2.209 285 E HA -0.188 4.162 4.350 -0.001 0.000 0.196 285 E C 1.833 178.514 176.600 0.136 0.000 0.993 285 E CA 0.937 57.374 56.400 0.061 0.000 0.819 285 E CB -0.201 29.548 29.700 0.081 0.000 0.745 285 E HN 0.277 nan 8.360 nan 0.000 0.477 286 F N 1.449 121.455 119.950 0.093 0.000 2.084 286 F HA -0.108 4.419 4.527 -0.001 0.000 0.296 286 F C 2.618 178.547 175.800 0.215 0.000 1.111 286 F CA 1.326 59.469 58.000 0.238 0.000 1.224 286 F CB 0.063 39.147 39.000 0.139 0.000 0.991 286 F HN -0.149 nan 8.300 nan 0.000 0.471 287 R N 0.530 121.218 120.500 0.314 0.000 2.073 287 R HA -0.162 4.178 4.340 -0.001 0.000 0.234 287 R C 2.328 178.649 176.300 0.035 0.000 1.134 287 R CA 1.619 57.828 56.100 0.181 0.000 0.952 287 R CB -0.347 30.030 30.300 0.129 0.000 0.850 287 R HN 0.254 nan 8.270 nan 0.000 0.433 288 K N 0.067 120.463 120.400 -0.006 0.000 2.044 288 K HA -0.175 4.144 4.320 -0.001 0.000 0.210 288 K C 1.664 178.158 176.600 -0.177 0.000 1.049 288 K CA 2.224 58.468 56.287 -0.072 0.000 0.927 288 K CB -0.120 32.342 32.500 -0.064 0.000 0.713 288 K HN 0.206 nan 8.250 nan 0.000 0.443 289 N N -1.225 117.292 118.700 -0.305 0.000 2.424 289 N HA 0.019 4.758 4.740 -0.001 0.000 0.178 289 N C 0.358 175.262 175.510 -1.010 0.000 1.060 289 N CA 0.560 53.217 53.050 -0.655 0.000 0.901 289 N CB 0.387 38.369 38.487 -0.842 0.000 0.979 289 N HN 0.047 nan 8.380 nan 0.000 0.451 290 F N -0.881 118.842 119.950 -0.377 0.000 2.729 290 F HA 0.517 5.044 4.527 -0.001 0.000 0.315 290 F C 1.302 176.985 175.800 -0.195 0.000 1.102 290 F CA -0.125 57.610 58.000 -0.443 0.000 1.204 290 F CB 0.325 38.826 39.000 -0.832 0.000 1.052 290 F HN -0.090 nan 8.300 nan 0.000 0.551 291 A N -0.708 122.107 122.820 -0.010 0.000 4.219 291 A HA -0.275 4.044 4.320 -0.001 0.000 0.252 291 A C 0.928 178.571 177.584 0.099 0.000 0.737 291 A CA 1.987 54.044 52.037 0.033 0.000 1.245 291 A CB -2.397 16.618 19.000 0.025 0.000 1.105 291 A HN 0.295 nan 8.150 nan 0.000 0.713 292 T N 0.620 115.281 114.554 0.178 0.000 2.945 292 T HA 0.626 4.975 4.350 -0.001 0.000 0.286 292 T C 0.289 175.193 174.700 0.340 0.000 1.025 292 T CA 0.105 62.342 62.100 0.228 0.000 1.039 292 T CB 1.665 70.684 68.868 0.253 0.000 1.068 292 T HN 1.470 nan 8.240 nan 0.000 0.497 293 S N 0.893 116.741 115.700 0.247 0.000 2.617 293 S HA 0.280 4.749 4.470 -0.001 0.000 0.269 293 S C 1.144 175.834 174.600 0.150 0.000 1.292 293 S CA -0.862 57.468 58.200 0.218 0.000 1.010 293 S CB 0.569 63.841 63.200 0.120 0.000 0.944 293 S HN 0.561 nan 8.310 nan 0.000 0.536 294 L N 1.356 122.520 121.223 -0.099 0.000 2.083 294 L HA 0.012 4.352 4.340 -0.001 0.000 0.209 294 L C 2.004 178.746 176.870 -0.214 0.000 1.083 294 L CA 1.782 56.288 54.840 -0.557 0.000 0.752 294 L CB -1.518 40.176 42.059 -0.609 0.000 0.899 294 L HN 0.893 nan 8.230 nan 0.000 0.433 295 Y N 0.577 120.779 120.300 -0.164 0.000 1.993 295 Y HA -0.368 4.181 4.550 -0.001 0.000 0.267 295 Y C 2.778 178.627 175.900 -0.084 0.000 1.155 295 Y CA 2.406 60.442 58.100 -0.106 0.000 1.105 295 Y CB -0.829 37.598 38.460 -0.056 0.000 0.960 295 Y HN 0.334 nan 8.280 nan 0.000 0.486 296 S N 0.020 115.905 115.700 0.307 0.000 2.402 296 S HA -0.333 4.136 4.470 -0.001 0.000 0.233 296 S C 2.000 176.645 174.600 0.074 0.000 1.030 296 S CA 1.774 60.089 58.200 0.192 0.000 1.003 296 S CB -0.622 62.661 63.200 0.139 0.000 0.813 296 S HN 0.583 nan 8.310 nan 0.000 0.477 297 M N 1.256 120.876 119.600 0.034 0.000 2.156 297 M HA -0.031 4.448 4.480 -0.001 0.000 0.264 297 M C 2.083 178.331 176.300 -0.087 0.000 1.067 297 M CA 1.219 56.515 55.300 -0.008 0.000 1.131 297 M CB -0.311 32.297 32.600 0.013 0.000 1.368 297 M HN 0.236 nan 8.290 nan 0.000 0.416 298 I N -0.324 120.151 120.570 -0.159 0.000 2.286 298 I HA -0.181 3.989 4.170 -0.001 0.000 0.245 298 I C 2.374 178.381 176.117 -0.182 0.000 1.104 298 I CA 1.294 62.470 61.300 -0.207 0.000 1.397 298 I CB -1.374 36.447 38.000 -0.299 0.000 1.072 298 I HN 0.422 nan 8.210 nan 0.000 0.417 299 K N 0.610 120.910 120.400 -0.166 0.000 2.127 299 K HA -0.219 4.100 4.320 -0.001 0.000 0.208 299 K C 2.080 178.646 176.600 -0.058 0.000 1.047 299 K CA 1.765 57.987 56.287 -0.108 0.000 0.927 299 K CB -0.511 31.994 32.500 0.008 0.000 0.716 299 K HN 0.576 nan 8.250 nan 0.000 0.450 300 G N -1.024 107.752 108.800 -0.041 0.000 2.796 300 G HA2 -0.086 3.873 3.960 -0.001 0.000 0.210 300 G HA3 -0.086 3.873 3.960 -0.001 0.000 0.210 300 G C 0.675 175.555 174.900 -0.033 0.000 1.146 300 G CA 0.149 45.234 45.100 -0.025 0.000 0.779 300 G HN 0.224 nan 8.290 nan 0.000 0.535 301 D N -0.284 120.085 120.400 -0.052 0.000 2.366 301 D HA 0.137 4.776 4.640 -0.001 0.000 0.205 301 D C 1.609 177.896 176.300 -0.022 0.000 1.022 301 D CA 0.646 54.621 54.000 -0.041 0.000 0.868 301 D CB 0.634 41.400 40.800 -0.057 0.000 0.953 301 D HN 0.379 nan 8.370 nan 0.000 0.514 302 T N -2.626 111.895 114.554 -0.055 0.000 2.841 302 T HA 0.774 5.123 4.350 -0.001 0.000 0.276 302 T C -0.145 174.544 174.700 -0.019 0.000 1.003 302 T CA -0.599 61.480 62.100 -0.036 0.000 0.995 302 T CB 1.951 70.679 68.868 -0.233 0.000 1.260 302 T HN -0.019 nan 8.240 nan 0.000 0.581 303 S N -1.864 113.856 115.700 0.034 0.000 2.615 303 S HA 0.738 5.207 4.470 -0.001 0.000 0.268 303 S C 0.293 174.921 174.600 0.047 0.000 1.146 303 S CA -0.157 58.054 58.200 0.019 0.000 0.818 303 S CB 0.745 63.959 63.200 0.023 0.000 1.111 303 S HN 2.570 nan 8.310 nan 0.000 0.465 304 G N 1.347 110.141 108.800 -0.011 0.000 2.584 304 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.229 304 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.229 304 G C -0.103 174.733 174.900 -0.108 0.000 1.320 304 G CA 0.478 45.549 45.100 -0.048 0.000 0.891 304 G HN 0.836 nan 8.290 nan 0.000 0.573 305 D N -0.768 119.486 120.400 -0.244 0.000 2.234 305 D HA -0.022 4.617 4.640 -0.001 0.000 0.205 305 D C 1.851 178.041 176.300 -0.183 0.000 0.962 305 D CA 1.612 55.345 54.000 -0.444 0.000 0.855 305 D CB -0.050 40.061 40.800 -1.148 0.000 0.951 305 D HN 0.404 nan 8.370 nan 0.000 0.500 306 Y N 2.704 122.941 120.300 -0.105 0.000 2.097 306 Y HA -0.249 4.300 4.550 -0.001 0.000 0.282 306 Y C 2.262 178.185 175.900 0.039 0.000 1.152 306 Y CA 1.712 59.898 58.100 0.143 0.000 1.136 306 Y CB -0.265 38.256 38.460 0.102 0.000 0.975 306 Y HN -0.168 nan 8.280 nan 0.000 0.498 307 K N 0.349 120.653 120.400 -0.161 0.000 2.147 307 K HA -0.170 4.149 4.320 -0.001 0.000 0.205 307 K C 2.062 178.529 176.600 -0.221 0.000 1.049 307 K CA 1.506 57.621 56.287 -0.286 0.000 0.936 307 K CB -0.116 32.284 32.500 -0.167 0.000 0.722 307 K HN 0.259 nan 8.250 nan 0.000 0.446 308 K N 0.186 120.506 120.400 -0.135 0.000 2.057 308 K HA -0.074 4.245 4.320 -0.001 0.000 0.206 308 K C 2.245 178.800 176.600 -0.075 0.000 1.050 308 K CA 1.146 57.369 56.287 -0.105 0.000 0.935 308 K CB -0.154 32.293 32.500 -0.088 0.000 0.715 308 K HN 0.241 nan 8.250 nan 0.000 0.439 309 A N 1.585 124.404 122.820 -0.002 0.000 1.877 309 A HA -0.158 4.162 4.320 -0.001 0.000 0.216 309 A C 2.123 179.672 177.584 -0.058 0.000 1.186 309 A CA 1.107 53.173 52.037 0.049 0.000 0.620 309 A CB -0.515 18.622 19.000 0.229 0.000 0.822 309 A HN 0.100 nan 8.150 nan 0.000 0.443 310 L N -0.142 120.993 121.223 -0.147 0.000 1.990 310 L HA -0.171 4.168 4.340 -0.001 0.000 0.213 310 L C 2.511 179.240 176.870 -0.235 0.000 1.072 310 L CA 1.733 56.438 54.840 -0.225 0.000 0.755 310 L CB -0.991 40.836 42.059 -0.388 0.000 0.889 310 L HN 0.418 nan 8.230 nan 0.000 0.432 311 L N -1.681 119.359 121.223 -0.304 0.000 2.191 311 L HA -0.226 4.113 4.340 -0.001 0.000 0.212 311 L C 2.407 179.157 176.870 -0.200 0.000 1.103 311 L CA 0.741 55.327 54.840 -0.424 0.000 0.769 311 L CB -0.434 41.253 42.059 -0.620 0.000 0.908 311 L HN 0.281 nan 8.230 nan 0.000 0.438 312 L N -0.806 120.352 121.223 -0.107 0.000 2.109 312 L HA -0.170 4.169 4.340 -0.001 0.000 0.207 312 L C 2.412 179.269 176.870 -0.022 0.000 1.086 312 L CA 0.925 55.747 54.840 -0.030 0.000 0.760 312 L CB -0.227 41.820 42.059 -0.020 0.000 0.910 312 L HN 0.268 nan 8.230 nan 0.000 0.437 313 L N -0.951 120.243 121.223 -0.049 0.000 2.044 313 L HA -0.230 4.109 4.340 -0.001 0.000 0.205 313 L C 2.884 179.741 176.870 -0.020 0.000 1.075 313 L CA 1.190 56.007 54.840 -0.037 0.000 0.747 313 L CB -0.484 41.542 42.059 -0.054 0.000 0.903 313 L HN 0.482 nan 8.230 nan 0.000 0.435 314 C N 0.057 119.327 119.300 -0.050 0.000 2.508 314 C HA 0.280 4.739 4.460 -0.001 0.000 0.280 314 C C 1.742 176.767 174.990 0.058 0.000 1.262 314 C CA 0.372 59.374 59.018 -0.026 0.000 1.706 314 C CB -1.213 26.463 27.740 -0.106 0.000 2.078 314 C HN 0.681 nan 8.230 nan 0.000 0.480 315 G N -0.577 108.277 108.800 0.090 0.000 2.749 315 G HA2 0.315 4.274 3.960 -0.001 0.000 0.242 315 G HA3 0.315 4.274 3.960 -0.001 0.000 0.242 315 G C 0.562 175.677 174.900 0.357 0.000 1.364 315 G CA 0.356 45.620 45.100 0.273 0.000 0.888 315 G HN 2.663 nan 8.290 nan 0.000 0.566 316 G N -1.401 107.531 108.800 0.220 0.000 2.587 316 G HA2 0.205 4.164 3.960 -0.001 0.000 0.245 316 G HA3 0.205 4.164 3.960 -0.001 0.000 0.245 316 G C -0.098 174.767 174.900 -0.059 0.000 0.959 316 G CA 0.953 46.107 45.100 0.089 0.000 1.268 316 G HN 1.151 nan 8.290 nan 0.000 0.448 317 E N 1.460 121.448 120.200 -0.353 0.000 1.936 317 E HA 0.427 4.777 4.350 -0.001 0.000 0.267 317 E C 0.967 177.452 176.600 -0.192 0.000 1.076 317 E CA 0.466 56.562 56.400 -0.506 0.000 0.870 317 E CB 0.535 29.776 29.700 -0.765 0.000 1.093 317 E HN 0.876 nan 8.360 nan 0.000 0.411 318 D N 2.143 122.495 120.400 -0.080 0.000 4.267 318 D HA -0.126 4.514 4.640 -0.001 0.000 0.255 318 D C -0.608 175.703 176.300 0.019 0.000 0.411 318 D CA 0.524 54.511 54.000 -0.021 0.000 0.675 318 D CB -0.433 40.355 40.800 -0.019 0.000 1.609 318 D HN 0.373 nan 8.370 nan 0.000 0.108 319 D N 0.000 120.418 120.400 0.030 0.000 6.856 319 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 319 D CA 0.000 54.024 54.000 0.041 0.000 0.868 319 D CB 0.000 40.800 40.800 0.001 0.000 0.688 319 D HN 0.000 nan 8.370 nan 0.000 0.683