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 3ipv_1_C DATA FIRST_RESID 1 DATA SEQUENCE AEETSFVFSK FKPLEPNLIL QGDALVTVAG VLQLTNVDKN GVPEPSSLGR DATA SEQUENCE ATYSAPINIW DSATGLVASF ATSFRFTIYA PNIATIADGL AFFLAPVASA DATA SEQUENCE PDSGGGFLGL FDSAVSGSTY QTVAVEFDTY ENTVFTDPPY THIGFDVNSI DATA SEQUENCE SSIKTVKWSL ANGEAAKVLI TYNSAVKLLV ASLVYPSSKT SFILADIVDL DATA SEQUENCE SSVLPEWVRV GFSAATGASG GKIETHDVFS WSFASKLAGX XTKDSSFLDG DATA SEQUENCE G 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 0.000 177.599 177.584 0.026 0.000 1.274 1 A CA 0.000 52.047 52.037 0.017 0.000 0.836 1 A CB 0.000 19.007 19.000 0.012 0.000 0.831 2 E N 1.544 121.759 120.200 0.024 0.000 2.134 2 E HA 0.503 4.852 4.350 -0.001 0.000 0.278 2 E C -0.767 175.855 176.600 0.037 0.000 0.959 2 E CA -0.132 56.291 56.400 0.037 0.000 0.783 2 E CB 1.594 31.306 29.700 0.020 0.000 1.095 2 E HN 0.597 nan 8.360 nan 0.000 0.399 3 E N 1.104 121.339 120.200 0.058 0.000 2.288 3 E HA 0.523 4.872 4.350 -0.001 0.000 0.268 3 E C -0.954 175.708 176.600 0.104 0.000 0.885 3 E CA -0.702 55.734 56.400 0.060 0.000 0.767 3 E CB 2.279 32.000 29.700 0.036 0.000 1.220 3 E HN 0.173 nan 8.360 nan 0.000 0.427 4 T N 1.306 115.936 114.554 0.128 0.000 2.991 4 T HA 0.478 4.827 4.350 -0.001 0.000 0.303 4 T C -1.107 173.689 174.700 0.161 0.000 1.015 4 T CA -0.781 61.438 62.100 0.198 0.000 1.007 4 T CB 1.302 70.352 68.868 0.304 0.000 1.034 4 T HN 0.517 nan 8.240 nan 0.000 0.446 5 S N 2.206 117.975 115.700 0.115 0.000 2.556 5 S HA 0.950 5.420 4.470 -0.001 0.000 0.271 5 S C -1.311 173.266 174.600 -0.038 0.000 1.135 5 S CA -1.013 57.158 58.200 -0.048 0.000 0.858 5 S CB 1.608 64.768 63.200 -0.067 0.000 1.114 5 S HN 0.733 nan 8.310 nan 0.000 0.468 6 F N -1.467 118.347 119.950 -0.227 0.000 2.686 6 F HA 0.868 5.395 4.527 -0.001 0.000 0.311 6 F C -1.684 173.938 175.800 -0.296 0.000 1.128 6 F CA -1.269 56.513 58.000 -0.364 0.000 0.946 6 F CB 1.113 39.670 39.000 -0.738 0.000 1.336 6 F HN 0.478 nan 8.300 nan 0.000 0.457 7 V N 1.730 121.564 119.914 -0.133 0.000 2.577 7 V HA 0.449 4.569 4.120 -0.001 0.000 0.303 7 V C -1.369 174.594 176.094 -0.218 0.000 1.042 7 V CA -0.686 61.550 62.300 -0.107 0.000 0.872 7 V CB 1.827 33.599 31.823 -0.085 0.000 0.998 7 V HN 0.657 nan 8.190 nan 0.000 0.423 8 F N 2.380 122.353 119.950 0.037 0.000 2.293 8 F HA 0.360 4.887 4.527 0.000 0.000 0.370 8 F C 1.437 177.130 175.800 -0.178 0.000 1.090 8 F CA -0.117 57.806 58.000 -0.128 0.000 1.133 8 F CB 1.737 40.522 39.000 -0.358 0.000 1.360 8 F HN 0.462 nan 8.300 nan 0.000 0.489 9 S N 1.785 117.493 115.700 0.015 0.000 2.496 9 S HA 0.016 4.486 4.470 -0.001 0.000 0.224 9 S C 0.629 175.230 174.600 0.002 0.000 0.996 9 S CA 0.346 58.557 58.200 0.020 0.000 0.927 9 S CB -0.128 63.081 63.200 0.016 0.000 0.774 9 S HN 0.613 nan 8.310 nan 0.000 0.524 10 K N -0.774 119.598 120.400 -0.046 0.000 2.367 10 K HA 0.517 4.836 4.320 -0.001 0.000 0.272 10 K C -1.495 175.008 176.600 -0.162 0.000 1.046 10 K CA -0.831 55.419 56.287 -0.062 0.000 0.895 10 K CB 0.609 33.162 32.500 0.089 0.000 1.512 10 K HN -0.021 nan 8.250 nan 0.000 0.433 11 F N 0.443 120.543 119.950 0.251 0.000 2.557 11 F HA 0.570 5.097 4.527 0.000 0.000 0.336 11 F C 0.000 175.907 175.800 0.178 0.000 1.058 11 F CA -0.742 57.399 58.000 0.234 0.000 0.988 11 F CB 1.930 41.009 39.000 0.132 0.000 1.275 11 F HN 0.318 nan 8.300 nan 0.000 0.488 12 K N 0.629 121.241 120.400 0.353 0.000 2.443 12 K HA 0.385 4.705 4.320 -0.001 0.000 0.251 12 K C -2.197 174.509 176.600 0.177 0.000 0.972 12 K CA -1.615 54.804 56.287 0.220 0.000 0.833 12 K CB 2.114 34.722 32.500 0.181 0.000 1.317 12 K HN 0.104 nan 8.250 nan 0.000 0.441 13 P HA -0.145 nan 4.420 nan 0.000 0.216 13 P C -0.186 177.164 177.300 0.084 0.000 1.153 13 P CA 0.738 63.893 63.100 0.092 0.000 0.848 13 P CB 0.230 31.973 31.700 0.072 0.000 0.787 14 L N 0.376 121.651 121.223 0.087 0.000 2.268 14 L HA 0.369 4.709 4.340 -0.001 0.000 0.289 14 L C -0.273 176.664 176.870 0.111 0.000 1.064 14 L CA -0.260 54.627 54.840 0.079 0.000 0.824 14 L CB -0.053 42.043 42.059 0.061 0.000 1.202 14 L HN -0.271 nan 8.230 nan 0.000 0.433 15 E N 6.583 126.855 120.200 0.119 0.000 3.037 15 E HA 0.427 4.776 4.350 -0.001 0.000 0.220 15 E C -2.115 174.562 176.600 0.128 0.000 1.142 15 E CA -1.738 54.768 56.400 0.176 0.000 0.888 15 E CB 0.842 30.684 29.700 0.237 0.000 1.329 15 E HN 0.462 nan 8.360 nan 0.000 0.409 16 P HA -0.038 nan 4.420 nan 0.000 0.233 16 P C 0.274 177.578 177.300 0.007 0.000 1.167 16 P CA 0.439 63.560 63.100 0.034 0.000 0.770 16 P CB 0.239 31.948 31.700 0.015 0.000 0.837 17 N N -0.357 118.375 118.700 0.054 0.000 2.383 17 N HA 0.002 4.742 4.740 -0.001 0.000 0.192 17 N C 0.249 175.774 175.510 0.024 0.000 1.141 17 N CA 0.122 53.151 53.050 -0.035 0.000 0.851 17 N CB -0.530 37.972 38.487 0.024 0.000 0.976 17 N HN 0.207 nan 8.380 nan 0.000 0.465 18 L N 0.741 122.028 121.223 0.107 0.000 2.334 18 L HA 0.506 4.846 4.340 -0.001 0.000 0.276 18 L C -0.489 176.375 176.870 -0.011 0.000 1.014 18 L CA -0.943 53.936 54.840 0.066 0.000 0.815 18 L CB 1.973 44.069 42.059 0.062 0.000 1.268 18 L HN -0.068 nan 8.230 nan 0.000 0.428 19 I N 4.451 125.001 120.570 -0.033 0.000 2.328 19 I HA 0.272 4.441 4.170 -0.001 0.000 0.287 19 I C -0.438 175.655 176.117 -0.040 0.000 1.012 19 I CA -0.369 60.906 61.300 -0.043 0.000 1.195 19 I CB 1.192 39.159 38.000 -0.056 0.000 1.350 19 I HN 0.317 nan 8.210 nan 0.000 0.464 20 L N 7.296 128.494 121.223 -0.041 0.000 2.319 20 L HA 0.376 4.716 4.340 -0.001 0.000 0.280 20 L C -0.064 176.779 176.870 -0.044 0.000 1.099 20 L CA -0.224 54.587 54.840 -0.049 0.000 0.828 20 L CB 0.359 42.388 42.059 -0.050 0.000 1.150 20 L HN 0.590 nan 8.230 nan 0.000 0.442 21 Q N 1.744 121.516 119.800 -0.047 0.000 2.399 21 Q HA 0.690 5.029 4.340 -0.001 0.000 0.276 21 Q C 0.558 176.527 176.000 -0.051 0.000 1.098 21 Q CA -0.288 55.488 55.803 -0.046 0.000 0.827 21 Q CB 2.342 31.052 28.738 -0.047 0.000 1.386 21 Q HN 0.780 nan 8.270 nan 0.000 0.443 22 G N 1.645 110.416 108.800 -0.048 0.000 2.556 22 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.283 22 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.283 22 G C -0.077 174.800 174.900 -0.038 0.000 1.177 22 G CA 0.348 45.420 45.100 -0.046 0.000 0.978 22 G HN 0.744 nan 8.290 nan 0.000 0.554 23 D N 1.841 122.220 120.400 -0.036 0.000 2.349 23 D HA 0.400 5.039 4.640 -0.001 0.000 0.215 23 D C 1.553 177.834 176.300 -0.031 0.000 1.016 23 D CA 0.926 54.910 54.000 -0.026 0.000 0.870 23 D CB -0.235 40.556 40.800 -0.015 0.000 0.917 23 D HN 0.891 nan 8.370 nan 0.000 0.524 24 A N 1.110 123.901 122.820 -0.047 0.000 2.546 24 A HA 0.341 4.661 4.320 -0.001 0.000 0.243 24 A C 0.069 177.617 177.584 -0.059 0.000 1.063 24 A CA 0.126 52.123 52.037 -0.066 0.000 0.757 24 A CB -0.262 18.682 19.000 -0.093 0.000 0.991 24 A HN 0.268 nan 8.150 nan 0.000 0.503 25 L N 0.976 122.163 121.223 -0.061 0.000 2.415 25 L HA 0.860 5.200 4.340 -0.001 0.000 0.256 25 L C -0.802 176.038 176.870 -0.050 0.000 1.010 25 L CA -0.908 53.907 54.840 -0.041 0.000 0.826 25 L CB 1.404 43.454 42.059 -0.014 0.000 1.405 25 L HN 0.307 nan 8.230 nan 0.000 0.410 26 V N 0.705 120.608 119.914 -0.018 0.000 2.547 26 V HA 0.730 4.850 4.120 -0.001 0.000 0.299 26 V C 0.567 176.693 176.094 0.053 0.000 1.040 26 V CA 0.178 62.488 62.300 0.016 0.000 0.913 26 V CB 1.814 33.674 31.823 0.062 0.000 0.992 26 V HN 1.103 nan 8.190 nan 0.000 0.449 27 T N 0.598 115.197 114.554 0.075 0.000 2.881 27 T HA 0.347 4.697 4.350 -0.001 0.000 0.278 27 T C 1.357 176.110 174.700 0.088 0.000 0.982 27 T CA 0.073 62.218 62.100 0.074 0.000 0.989 27 T CB 1.496 70.412 68.868 0.079 0.000 1.058 27 T HN 0.694 nan 8.240 nan 0.000 0.529 28 V N -1.250 118.707 119.914 0.072 0.000 2.594 28 V HA 0.064 4.184 4.120 -0.001 0.000 0.253 28 V C 2.551 178.694 176.094 0.081 0.000 1.069 28 V CA 1.533 63.875 62.300 0.070 0.000 1.082 28 V CB -1.825 30.029 31.823 0.053 0.000 0.680 28 V HN 1.021 nan 8.190 nan 0.000 0.469 29 A N 0.180 123.051 122.820 0.086 0.000 2.235 29 A HA 0.441 4.760 4.320 -0.001 0.000 0.208 29 A C 2.023 179.686 177.584 0.133 0.000 1.172 29 A CA 0.978 53.071 52.037 0.093 0.000 0.786 29 A CB -1.043 18.006 19.000 0.081 0.000 0.804 29 A HN 1.852 nan 8.150 nan 0.000 0.479 30 G N -1.682 107.216 108.800 0.163 0.000 2.132 30 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.234 30 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.234 30 G C 0.013 175.113 174.900 0.333 0.000 0.989 30 G CA 0.084 45.324 45.100 0.232 0.000 0.676 30 G HN 0.803 nan 8.290 nan 0.000 0.522 31 V N 1.169 121.246 119.914 0.272 0.000 2.407 31 V HA 0.573 4.693 4.120 -0.001 0.000 0.278 31 V C 0.663 176.838 176.094 0.135 0.000 1.037 31 V CA -0.789 61.685 62.300 0.290 0.000 0.900 31 V CB 1.629 33.609 31.823 0.261 0.000 0.983 31 V HN 0.452 nan 8.190 nan 0.000 0.459 32 L N 5.915 127.139 121.223 0.001 0.000 2.433 32 L HA 0.294 4.634 4.340 -0.001 0.000 0.284 32 L C 0.355 177.100 176.870 -0.208 0.000 1.120 32 L CA 0.613 55.268 54.840 -0.310 0.000 0.879 32 L CB 0.245 41.759 42.059 -0.908 0.000 1.232 32 L HN 0.686 nan 8.230 nan 0.000 0.454 33 Q N 5.275 125.008 119.800 -0.112 0.000 2.441 33 Q HA 0.192 4.532 4.340 -0.001 0.000 0.234 33 Q C 0.893 176.848 176.000 -0.075 0.000 1.078 33 Q CA -0.179 55.588 55.803 -0.060 0.000 0.907 33 Q CB 1.026 29.761 28.738 -0.005 0.000 1.269 33 Q HN 0.810 nan 8.270 nan 0.000 0.502 34 L N 0.830 122.000 121.223 -0.089 0.000 2.093 34 L HA -0.075 4.265 4.340 -0.001 0.000 0.208 34 L C 1.155 178.011 176.870 -0.024 0.000 1.085 34 L CA 0.975 55.762 54.840 -0.087 0.000 0.755 34 L CB -0.238 41.749 42.059 -0.120 0.000 0.904 34 L HN 0.544 nan 8.230 nan 0.000 0.435 35 T N -3.683 110.904 114.554 0.054 0.000 2.924 35 T HA 0.344 4.694 4.350 -0.001 0.000 0.291 35 T C -0.069 174.668 174.700 0.062 0.000 1.045 35 T CA -1.026 61.121 62.100 0.079 0.000 1.015 35 T CB 1.426 70.414 68.868 0.199 0.000 1.103 35 T HN -0.155 nan 8.240 nan 0.000 0.496 36 N N 0.712 119.439 118.700 0.045 0.000 2.292 36 N HA 0.264 5.004 4.740 -0.001 0.000 0.258 36 N C -0.887 174.650 175.510 0.045 0.000 1.261 36 N CA 0.119 53.191 53.050 0.036 0.000 0.845 36 N CB 0.225 38.729 38.487 0.028 0.000 1.064 36 N HN 0.552 nan 8.380 nan 0.000 0.471 37 V N 2.211 122.150 119.914 0.042 0.000 2.623 37 V HA 0.183 4.303 4.120 -0.001 0.000 0.304 37 V C -0.010 176.109 176.094 0.042 0.000 1.054 37 V CA -1.052 61.279 62.300 0.051 0.000 0.882 37 V CB 1.949 33.807 31.823 0.059 0.000 1.002 37 V HN 0.698 nan 8.190 nan 0.000 0.424 38 D N 3.612 124.037 120.400 0.043 0.000 2.440 38 D HA 0.136 4.775 4.640 -0.001 0.000 0.269 38 D C 1.013 177.333 176.300 0.033 0.000 1.249 38 D CA -0.440 53.581 54.000 0.034 0.000 1.055 38 D CB 0.763 41.582 40.800 0.031 0.000 1.104 38 D HN 0.354 nan 8.370 nan 0.000 0.561 39 K N -1.083 119.333 120.400 0.027 0.000 2.288 39 K HA -0.041 4.279 4.320 -0.001 0.000 0.201 39 K C 0.837 177.450 176.600 0.022 0.000 1.048 39 K CA 0.641 56.942 56.287 0.024 0.000 0.956 39 K CB -0.279 32.233 32.500 0.020 0.000 0.746 39 K HN 0.404 nan 8.250 nan 0.000 0.461 40 N N -0.729 117.986 118.700 0.025 0.000 2.398 40 N HA 0.034 4.774 4.740 -0.001 0.000 0.188 40 N C 0.533 176.055 175.510 0.021 0.000 1.122 40 N CA 0.408 53.471 53.050 0.022 0.000 0.866 40 N CB 0.832 39.336 38.487 0.028 0.000 0.970 40 N HN 0.263 nan 8.380 nan 0.000 0.462 41 G N 0.169 108.987 108.800 0.031 0.000 2.141 41 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.242 41 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.242 41 G C -0.103 174.863 174.900 0.110 0.000 0.982 41 G CA -0.131 44.991 45.100 0.038 0.000 0.662 41 G HN 0.157 nan 8.290 nan 0.000 0.527 42 V N 2.797 122.773 119.914 0.102 0.000 2.406 42 V HA 0.448 4.568 4.120 -0.001 0.000 0.272 42 V C -1.112 175.039 176.094 0.094 0.000 1.043 42 V CA -1.448 60.928 62.300 0.126 0.000 0.915 42 V CB 1.323 33.200 31.823 0.090 0.000 0.988 42 V HN 0.238 nan 8.190 nan 0.000 0.466 43 P HA 0.282 nan 4.420 nan 0.000 0.274 43 P C -0.694 176.630 177.300 0.040 0.000 1.237 43 P CA -0.331 62.805 63.100 0.059 0.000 0.793 43 P CB 1.137 32.856 31.700 0.032 0.000 0.977 44 E N 1.571 121.795 120.200 0.039 0.000 2.221 44 E HA 0.477 4.826 4.350 -0.001 0.000 0.268 44 E C -2.303 174.314 176.600 0.029 0.000 0.933 44 E CA -2.189 54.229 56.400 0.030 0.000 0.809 44 E CB 0.738 30.455 29.700 0.028 0.000 1.190 44 E HN 0.326 nan 8.360 nan 0.000 0.406 45 P HA 0.142 nan 4.420 nan 0.000 0.277 45 P C -0.433 176.874 177.300 0.012 0.000 1.271 45 P CA -0.350 62.757 63.100 0.012 0.000 0.795 45 P CB 0.408 32.108 31.700 0.001 0.000 1.101 46 S N -3.235 112.469 115.700 0.006 0.000 3.561 46 S HA -0.143 4.327 4.470 -0.001 0.000 0.318 46 S C 0.341 174.945 174.600 0.007 0.000 1.181 46 S CA 1.017 59.220 58.200 0.004 0.000 0.916 46 S CB -2.369 60.832 63.200 0.001 0.000 0.966 46 S HN 0.741 nan 8.310 nan 0.000 0.550 47 S N 0.444 116.153 115.700 0.015 0.000 2.501 47 S HA 0.834 5.303 4.470 -0.001 0.000 0.301 47 S C -0.606 173.993 174.600 -0.001 0.000 1.096 47 S CA -0.682 57.526 58.200 0.013 0.000 1.063 47 S CB 1.328 64.549 63.200 0.035 0.000 1.042 47 S HN 0.490 nan 8.310 nan 0.000 0.494 48 L N 3.720 124.931 121.223 -0.021 0.000 2.470 48 L HA 0.780 5.120 4.340 -0.001 0.000 0.268 48 L C -0.477 176.358 176.870 -0.059 0.000 0.964 48 L CA -0.258 54.551 54.840 -0.051 0.000 0.839 48 L CB 1.571 43.598 42.059 -0.054 0.000 1.276 48 L HN 0.899 nan 8.230 nan 0.000 0.403 49 G N 4.412 113.165 108.800 -0.080 0.000 2.706 49 G HA2 0.750 4.710 3.960 -0.001 0.000 0.297 49 G HA3 0.750 4.710 3.960 -0.001 0.000 0.297 49 G C -1.702 173.145 174.900 -0.087 0.000 1.403 49 G CA -0.662 44.394 45.100 -0.074 0.000 0.954 49 G HN 0.598 nan 8.290 nan 0.000 0.500 50 R N -0.336 120.121 120.500 -0.071 0.000 2.774 50 R HA 0.844 5.183 4.340 -0.001 0.000 0.272 50 R C -1.206 175.069 176.300 -0.042 0.000 1.000 50 R CA -1.079 54.998 56.100 -0.038 0.000 0.906 50 R CB 2.483 32.773 30.300 -0.017 0.000 1.227 50 R HN 0.893 nan 8.270 nan 0.000 0.468 51 A N 0.683 123.484 122.820 -0.031 0.000 2.459 51 A HA 0.679 4.999 4.320 -0.001 0.000 0.296 51 A C -0.883 176.643 177.584 -0.096 0.000 1.039 51 A CA -0.695 51.300 52.037 -0.070 0.000 0.698 51 A CB 1.914 20.838 19.000 -0.127 0.000 1.261 51 A HN 0.749 nan 8.150 nan 0.000 0.405 52 T N -0.860 113.665 114.554 -0.049 0.000 2.912 52 T HA 0.568 4.918 4.350 -0.001 0.000 0.299 52 T C -0.680 174.070 174.700 0.085 0.000 1.052 52 T CA -0.553 61.517 62.100 -0.050 0.000 0.996 52 T CB 1.006 69.806 68.868 -0.113 0.000 1.070 52 T HN 0.836 nan 8.240 nan 0.000 0.465 53 Y N 2.464 122.791 120.300 0.044 0.000 2.597 53 Y HA 0.299 4.849 4.550 -0.001 0.000 0.336 53 Y C 1.840 177.654 175.900 -0.143 0.000 1.216 53 Y CA 0.488 58.490 58.100 -0.165 0.000 1.463 53 Y CB 1.094 39.178 38.460 -0.625 0.000 1.303 53 Y HN 0.944 nan 8.280 nan 0.000 0.576 54 S N 3.735 118.956 115.700 -0.798 0.000 2.461 54 S HA 0.159 4.629 4.470 -0.001 0.000 0.228 54 S C 0.697 175.020 174.600 -0.462 0.000 1.005 54 S CA 0.164 58.053 58.200 -0.517 0.000 0.942 54 S CB -0.458 62.500 63.200 -0.404 0.000 0.776 54 S HN 0.789 nan 8.310 nan 0.000 0.514 55 A N 2.665 125.086 122.820 -0.666 0.000 2.328 55 A HA 0.694 5.013 4.320 -0.001 0.000 0.284 55 A C -2.614 175.004 177.584 0.056 0.000 1.160 55 A CA -1.815 50.106 52.037 -0.193 0.000 0.818 55 A CB 0.033 19.015 19.000 -0.029 0.000 1.087 55 A HN 0.325 nan 8.150 nan 0.000 0.504 56 P HA 0.210 nan 4.420 nan 0.000 0.267 56 P C -0.782 176.757 177.300 0.398 0.000 1.200 56 P CA 0.436 63.664 63.100 0.214 0.000 0.772 56 P CB 0.431 32.210 31.700 0.132 0.000 0.855 57 I N 2.457 123.236 120.570 0.347 0.000 2.404 57 I HA 0.256 4.425 4.170 -0.001 0.000 0.293 57 I C 0.447 176.505 176.117 -0.097 0.000 0.992 57 I CA -0.814 60.617 61.300 0.218 0.000 1.149 57 I CB 1.472 39.533 38.000 0.101 0.000 1.315 57 I HN 0.214 nan 8.210 nan 0.000 0.446 58 N N 6.373 124.740 118.700 -0.556 0.000 2.402 58 N HA 0.181 4.921 4.740 -0.001 0.000 0.252 58 N C 0.413 175.626 175.510 -0.495 0.000 1.118 58 N CA 0.138 52.459 53.050 -1.216 0.000 0.945 58 N CB 0.865 38.577 38.487 -1.290 0.000 1.147 58 N HN 0.579 nan 8.380 nan 0.000 0.495 59 I N 2.913 123.249 120.570 -0.389 0.000 3.265 59 I HA 0.164 4.333 4.170 -0.001 0.000 0.282 59 I C -0.010 176.171 176.117 0.107 0.000 1.207 59 I CA 0.598 61.860 61.300 -0.062 0.000 1.449 59 I CB -0.005 38.006 38.000 0.019 0.000 1.121 59 I HN 0.558 nan 8.210 nan 0.000 0.442 60 W N 0.422 121.617 121.300 -0.176 0.000 2.959 60 W HA 0.473 5.132 4.660 -0.001 0.000 0.358 60 W C -2.183 174.257 176.519 -0.131 0.000 1.228 60 W CA -0.965 56.320 57.345 -0.100 0.000 1.183 60 W CB 0.840 30.277 29.460 -0.038 0.000 1.467 60 W HN -0.095 nan 8.180 nan 0.000 0.578 61 D N 0.122 120.582 120.400 0.102 0.000 2.855 61 D HA 0.315 4.955 4.640 -0.001 0.000 0.241 61 D C 0.741 177.085 176.300 0.073 0.000 1.277 61 D CA -0.122 53.811 54.000 -0.111 0.000 0.918 61 D CB 2.329 43.110 40.800 -0.032 0.000 1.462 61 D HN 0.373 nan 8.370 nan 0.000 0.559 62 S N 2.351 117.981 115.700 -0.116 0.000 2.436 62 S HA -0.009 4.461 4.470 -0.001 0.000 0.228 62 S C 1.988 176.665 174.600 0.128 0.000 1.014 62 S CA 0.616 58.894 58.200 0.130 0.000 0.950 62 S CB -0.041 63.169 63.200 0.016 0.000 0.784 62 S HN 0.467 nan 8.310 nan 0.000 0.504 63 A N 2.442 125.297 122.820 0.059 0.000 1.873 63 A HA -0.039 4.281 4.320 -0.001 0.000 0.215 63 A C 2.564 180.190 177.584 0.071 0.000 1.186 63 A CA 2.161 54.232 52.037 0.058 0.000 0.616 63 A CB -1.519 17.502 19.000 0.036 0.000 0.823 63 A HN 0.743 nan 8.150 nan 0.000 0.442 64 T N -4.805 109.795 114.554 0.076 0.000 3.054 64 T HA 0.376 4.725 4.350 -0.001 0.000 0.259 64 T C 1.544 176.305 174.700 0.101 0.000 1.092 64 T CA 1.189 63.334 62.100 0.075 0.000 1.121 64 T CB -0.028 68.876 68.868 0.061 0.000 0.912 64 T HN 1.759 nan 8.240 nan 0.000 0.489 65 G N 1.508 110.404 108.800 0.161 0.000 2.168 65 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.263 65 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.263 65 G C 0.017 175.016 174.900 0.166 0.000 0.977 65 G CA 0.365 45.578 45.100 0.189 0.000 0.659 65 G HN 0.656 nan 8.290 nan 0.000 0.533 66 L N 0.222 121.539 121.223 0.157 0.000 2.417 66 L HA 0.575 4.915 4.340 -0.001 0.000 0.268 66 L C 0.745 177.732 176.870 0.195 0.000 1.158 66 L CA -0.751 54.167 54.840 0.129 0.000 0.819 66 L CB 1.224 43.334 42.059 0.086 0.000 1.112 66 L HN -0.046 nan 8.230 nan 0.000 0.458 67 V N 1.058 121.072 119.914 0.166 0.000 2.715 67 V HA 0.540 4.660 4.120 -0.001 0.000 0.310 67 V C 0.410 176.618 176.094 0.190 0.000 1.054 67 V CA -0.911 61.523 62.300 0.222 0.000 0.928 67 V CB 1.731 33.679 31.823 0.209 0.000 1.007 67 V HN 0.912 nan 8.190 nan 0.000 0.437 68 A N 2.682 125.627 122.820 0.208 0.000 2.462 68 A HA 0.528 4.848 4.320 -0.001 0.000 0.243 68 A C 0.556 178.301 177.584 0.269 0.000 1.076 68 A CA -0.012 52.141 52.037 0.194 0.000 0.773 68 A CB 0.039 19.154 19.000 0.192 0.000 1.010 68 A HN 0.828 nan 8.150 nan 0.000 0.493 69 S N 0.467 116.247 115.700 0.134 0.000 2.601 69 S HA 0.689 5.159 4.470 -0.001 0.000 0.271 69 S C -0.381 174.262 174.600 0.071 0.000 1.305 69 S CA -0.075 58.154 58.200 0.048 0.000 1.022 69 S CB 0.426 63.568 63.200 -0.095 0.000 0.940 69 S HN 0.833 nan 8.310 nan 0.000 0.525 70 F N -1.283 118.632 119.950 -0.058 0.000 2.715 70 F HA 0.936 5.462 4.527 -0.001 0.000 0.318 70 F C -0.859 174.700 175.800 -0.402 0.000 1.141 70 F CA -1.519 56.289 58.000 -0.320 0.000 0.950 70 F CB 0.967 39.775 39.000 -0.321 0.000 1.374 70 F HN 0.665 nan 8.300 nan 0.000 0.477 71 A N 0.779 123.289 122.820 -0.517 0.000 2.517 71 A HA 0.722 5.041 4.320 -0.001 0.000 0.297 71 A C -1.327 175.874 177.584 -0.637 0.000 1.050 71 A CA -0.445 51.230 52.037 -0.605 0.000 0.694 71 A CB 1.553 19.976 19.000 -0.963 0.000 1.277 71 A HN 1.158 nan 8.150 nan 0.000 0.400 72 T N 0.688 115.177 114.554 -0.107 0.000 2.956 72 T HA 0.737 5.087 4.350 -0.001 0.000 0.312 72 T C -0.822 174.102 174.700 0.374 0.000 1.151 72 T CA 0.269 62.494 62.100 0.209 0.000 1.024 72 T CB 1.128 70.132 68.868 0.226 0.000 1.140 72 T HN 1.763 nan 8.240 nan 0.000 0.473 73 S N 3.152 119.176 115.700 0.540 0.000 2.548 73 S HA 0.952 5.422 4.470 -0.001 0.000 0.286 73 S C -1.073 173.878 174.600 0.585 0.000 1.098 73 S CA -0.833 57.574 58.200 0.346 0.000 0.930 73 S CB 1.378 64.683 63.200 0.175 0.000 1.070 73 S HN 0.823 nan 8.310 nan 0.000 0.480 74 F N -1.327 118.824 119.950 0.335 0.000 2.686 74 F HA 0.775 5.301 4.527 -0.001 0.000 0.311 74 F C -0.817 175.127 175.800 0.239 0.000 1.128 74 F CA -1.286 56.932 58.000 0.362 0.000 0.946 74 F CB 1.522 40.785 39.000 0.438 0.000 1.336 74 F HN 0.787 nan 8.300 nan 0.000 0.457 75 R N 2.134 122.903 120.500 0.449 0.000 2.480 75 R HA 0.724 5.064 4.340 -0.001 0.000 0.306 75 R C -2.023 174.470 176.300 0.322 0.000 0.958 75 R CA -0.642 55.651 56.100 0.322 0.000 0.861 75 R CB 1.544 32.068 30.300 0.373 0.000 1.171 75 R HN 0.820 nan 8.270 nan 0.000 0.445 76 F N -0.225 119.762 119.950 0.061 0.000 2.613 76 F HA 0.634 5.160 4.527 -0.001 0.000 0.310 76 F C -1.478 174.339 175.800 0.029 0.000 1.085 76 F CA -0.791 57.074 58.000 -0.226 0.000 0.945 76 F CB 2.155 41.032 39.000 -0.206 0.000 1.298 76 F HN 0.205 nan 8.300 nan 0.000 0.455 77 T N 3.520 118.111 114.554 0.062 0.000 2.841 77 T HA 0.650 4.999 4.350 -0.001 0.000 0.283 77 T C -0.812 174.078 174.700 0.317 0.000 1.000 77 T CA -0.461 61.795 62.100 0.261 0.000 0.977 77 T CB 1.573 70.733 68.868 0.487 0.000 0.979 77 T HN 0.598 nan 8.240 nan 0.000 0.446 78 I N 3.204 123.977 120.570 0.338 0.000 2.418 78 I HA 0.393 4.562 4.170 -0.001 0.000 0.287 78 I C -1.381 174.874 176.117 0.230 0.000 1.008 78 I CA -0.981 60.482 61.300 0.270 0.000 1.104 78 I CB 1.415 39.640 38.000 0.375 0.000 1.264 78 I HN 0.618 nan 8.210 nan 0.000 0.438 79 Y N 7.181 127.508 120.300 0.045 0.000 2.331 79 Y HA 0.765 5.314 4.550 -0.001 0.000 0.334 79 Y C -0.778 175.123 175.900 0.002 0.000 0.960 79 Y CA -0.961 57.159 58.100 0.033 0.000 1.130 79 Y CB 1.543 40.028 38.460 0.042 0.000 1.164 79 Y HN 0.549 nan 8.280 nan 0.000 0.458 80 A N 8.543 130.935 122.820 -0.714 0.000 2.318 80 A HA 0.559 4.878 4.320 -0.001 0.000 0.317 80 A C -2.221 174.824 177.584 -0.897 0.000 1.159 80 A CA -1.874 49.783 52.037 -0.632 0.000 0.799 80 A CB 0.968 19.795 19.000 -0.288 0.000 1.194 80 A HN 0.653 nan 8.150 nan 0.000 0.479 81 P HA -0.087 nan 4.420 nan 0.000 0.222 81 P C 0.010 177.205 177.300 -0.176 0.000 1.147 81 P CA 1.190 64.087 63.100 -0.339 0.000 0.790 81 P CB 0.157 31.802 31.700 -0.091 0.000 0.780 82 N N -0.081 118.518 118.700 -0.168 0.000 2.577 82 N HA 0.126 4.866 4.740 -0.001 0.000 0.275 82 N C 0.241 175.693 175.510 -0.097 0.000 1.091 82 N CA -0.519 52.472 53.050 -0.098 0.000 0.843 82 N CB 0.261 38.716 38.487 -0.054 0.000 1.295 82 N HN -0.319 nan 8.380 nan 0.000 0.530 83 I N 2.819 123.331 120.570 -0.096 0.000 3.083 83 I HA 0.030 4.199 4.170 -0.001 0.000 0.273 83 I C 1.758 177.844 176.117 -0.052 0.000 1.297 83 I CA 0.730 61.979 61.300 -0.086 0.000 1.452 83 I CB -0.180 37.766 38.000 -0.090 0.000 1.078 83 I HN 0.672 nan 8.210 nan 0.000 0.484 84 A N -0.920 121.878 122.820 -0.038 0.000 2.123 84 A HA 0.059 4.378 4.320 -0.001 0.000 0.214 84 A C 1.241 178.825 177.584 0.000 0.000 1.152 84 A CA 1.140 53.166 52.037 -0.019 0.000 0.728 84 A CB -0.669 18.322 19.000 -0.015 0.000 0.814 84 A HN 0.437 nan 8.150 nan 0.000 0.464 85 T N -0.324 114.228 114.554 -0.002 0.000 3.068 85 T HA 0.621 4.970 4.350 -0.001 0.000 0.364 85 T C -0.501 174.212 174.700 0.022 0.000 1.161 85 T CA -0.497 61.617 62.100 0.024 0.000 1.155 85 T CB -0.235 68.641 68.868 0.013 0.000 1.060 85 T HN 0.571 nan 8.240 nan 0.000 0.513 86 I N -0.345 120.264 120.570 0.065 0.000 2.934 86 I HA 1.029 5.199 4.170 -0.001 0.000 0.306 86 I C -0.741 175.461 176.117 0.142 0.000 1.110 86 I CA -1.569 59.771 61.300 0.066 0.000 1.019 86 I CB 2.038 40.063 38.000 0.041 0.000 1.227 86 I HN 0.840 nan 8.210 nan 0.000 0.434 87 A N 2.969 125.862 122.820 0.123 0.000 2.549 87 A HA 0.299 4.618 4.320 -0.001 0.000 0.297 87 A C -0.942 176.740 177.584 0.163 0.000 0.983 87 A CA -0.512 51.594 52.037 0.114 0.000 0.654 87 A CB 0.909 19.830 19.000 -0.131 0.000 1.319 87 A HN 0.825 nan 8.150 nan 0.000 0.428 88 D N -0.276 120.223 120.400 0.166 0.000 2.380 88 D HA 0.412 5.051 4.640 -0.001 0.000 0.212 88 D C 0.965 177.383 176.300 0.195 0.000 1.021 88 D CA 1.914 55.996 54.000 0.137 0.000 0.884 88 D CB 1.197 42.030 40.800 0.054 0.000 1.001 88 D HN 1.481 nan 8.370 nan 0.000 0.506 89 G N 0.431 109.338 108.800 0.178 0.000 2.320 89 G HA2 0.264 4.224 3.960 -0.001 0.000 0.274 89 G HA3 0.264 4.224 3.960 -0.001 0.000 0.274 89 G C -1.830 173.024 174.900 -0.076 0.000 1.324 89 G CA -0.350 44.890 45.100 0.233 0.000 0.957 89 G HN 0.200 nan 8.290 nan 0.000 0.481 90 L N -3.185 118.056 121.223 0.031 0.000 2.397 90 L HA 1.106 5.446 4.340 -0.001 0.000 0.251 90 L C -0.188 176.734 176.870 0.087 0.000 1.064 90 L CA -0.543 54.248 54.840 -0.083 0.000 0.859 90 L CB 1.626 43.569 42.059 -0.194 0.000 1.468 90 L HN 2.419 nan 8.230 nan 0.000 0.411 91 A N 0.432 123.313 122.820 0.103 0.000 2.566 91 A HA 0.712 5.031 4.320 -0.001 0.000 0.297 91 A C -1.815 175.953 177.584 0.307 0.000 1.059 91 A CA -0.317 51.874 52.037 0.256 0.000 0.691 91 A CB 1.090 20.173 19.000 0.139 0.000 1.282 91 A HN 0.886 nan 8.150 nan 0.000 0.401 92 F N 2.964 123.053 119.950 0.231 0.000 2.404 92 F HA 0.801 5.328 4.527 -0.000 0.000 0.339 92 F C -0.728 175.137 175.800 0.109 0.000 1.105 92 F CA -0.996 56.992 58.000 -0.021 0.000 1.087 92 F CB 0.810 39.855 39.000 0.074 0.000 1.143 92 F HN 0.651 nan 8.300 nan 0.000 0.491 93 F N 4.473 123.737 119.950 -1.143 0.000 2.668 93 F HA 0.773 5.300 4.527 -0.000 0.000 0.309 93 F C -2.535 172.778 175.800 -0.812 0.000 1.117 93 F CA -1.668 55.901 58.000 -0.718 0.000 0.951 93 F CB 1.078 39.825 39.000 -0.422 0.000 1.323 93 F HN 0.269 nan 8.300 nan 0.000 0.451 94 L N 2.893 123.892 121.223 -0.374 0.000 2.356 94 L HA 0.957 5.297 4.340 -0.001 0.000 0.277 94 L C -0.139 176.706 176.870 -0.042 0.000 0.996 94 L CA -0.490 54.152 54.840 -0.330 0.000 0.822 94 L CB 1.416 43.320 42.059 -0.258 0.000 1.256 94 L HN 1.111 nan 8.230 nan 0.000 0.413 95 A N 3.545 126.360 122.820 -0.009 0.000 2.552 95 A HA 1.001 5.320 4.320 -0.001 0.000 0.288 95 A C -2.908 174.701 177.584 0.042 0.000 1.193 95 A CA -1.710 50.368 52.037 0.068 0.000 0.713 95 A CB 1.266 20.347 19.000 0.135 0.000 1.305 95 A HN 0.421 nan 8.150 nan 0.000 0.424 96 P HA 0.176 nan 4.420 nan 0.000 0.269 96 P C 1.016 178.338 177.300 0.037 0.000 1.217 96 P CA -0.134 62.999 63.100 0.055 0.000 0.783 96 P CB 0.424 32.155 31.700 0.052 0.000 0.898 97 V N 1.821 121.760 119.914 0.041 0.000 2.332 97 V HA -0.271 3.848 4.120 -0.001 0.000 0.248 97 V C 2.120 178.210 176.094 -0.007 0.000 1.055 97 V CA 2.767 65.078 62.300 0.017 0.000 1.038 97 V CB -1.558 30.273 31.823 0.014 0.000 0.651 97 V HN 0.692 nan 8.190 nan 0.000 0.450 98 A N -0.307 122.508 122.820 -0.008 0.000 2.238 98 A HA 0.093 4.413 4.320 -0.001 0.000 0.208 98 A C 1.422 178.996 177.584 -0.016 0.000 1.177 98 A CA 0.718 52.743 52.037 -0.020 0.000 0.804 98 A CB -0.401 18.585 19.000 -0.023 0.000 0.823 98 A HN 0.487 nan 8.150 nan 0.000 0.482 99 S N 0.172 115.870 115.700 -0.004 0.000 2.558 99 S HA 0.417 4.886 4.470 -0.001 0.000 0.293 99 S C 0.129 174.712 174.600 -0.028 0.000 1.292 99 S CA 0.278 58.472 58.200 -0.010 0.000 1.063 99 S CB 0.294 63.504 63.200 0.016 0.000 0.831 99 S HN 1.214 nan 8.310 nan 0.000 0.499 100 A N 5.136 127.922 122.820 -0.057 0.000 2.469 100 A HA 0.810 5.129 4.320 -0.001 0.000 0.299 100 A C -2.946 174.567 177.584 -0.120 0.000 1.098 100 A CA -2.031 49.962 52.037 -0.073 0.000 0.737 100 A CB 0.846 19.812 19.000 -0.058 0.000 1.312 100 A HN 0.678 nan 8.150 nan 0.000 0.414 101 P HA 0.181 nan 4.420 nan 0.000 0.264 101 P C -0.657 176.548 177.300 -0.159 0.000 1.193 101 P CA 0.378 63.376 63.100 -0.171 0.000 0.763 101 P CB 0.537 32.158 31.700 -0.132 0.000 0.810 102 D N 0.271 120.548 120.400 -0.205 0.000 2.446 102 D HA 0.143 4.783 4.640 -0.001 0.000 0.288 102 D C 0.464 176.660 176.300 -0.172 0.000 1.195 102 D CA -0.324 53.570 54.000 -0.175 0.000 1.095 102 D CB -0.093 40.594 40.800 -0.188 0.000 1.153 102 D HN 0.146 nan 8.370 nan 0.000 0.568 103 S N -1.349 114.211 115.700 -0.233 0.000 2.563 103 S HA 0.387 4.857 4.470 -0.001 0.000 0.284 103 S C 0.580 175.136 174.600 -0.074 0.000 1.331 103 S CA -0.086 57.933 58.200 -0.303 0.000 1.047 103 S CB 0.319 62.960 63.200 -0.931 0.000 0.859 103 S HN 0.377 nan 8.310 nan 0.000 0.514 104 G N 1.856 110.664 108.800 0.013 0.000 2.531 104 G HA2 0.564 4.524 3.960 -0.001 0.000 0.253 104 G HA3 0.564 4.524 3.960 -0.001 0.000 0.253 104 G C 0.812 175.857 174.900 0.242 0.000 1.439 104 G CA 0.012 45.170 45.100 0.096 0.000 1.056 104 G HN 1.415 nan 8.290 nan 0.000 0.555 105 G N -0.786 108.088 108.800 0.123 0.000 2.596 105 G HA2 0.022 3.982 3.960 -0.001 0.000 0.295 105 G HA3 0.022 3.982 3.960 -0.001 0.000 0.295 105 G C 1.446 176.414 174.900 0.114 0.000 1.240 105 G CA 0.966 46.122 45.100 0.094 0.000 0.985 105 G HN 1.794 nan 8.290 nan 0.000 0.555 106 G N -0.789 108.057 108.800 0.077 0.000 2.625 106 G HA2 0.238 4.197 3.960 -0.001 0.000 0.214 106 G HA3 0.238 4.197 3.960 -0.001 0.000 0.214 106 G C 1.378 176.372 174.900 0.156 0.000 1.132 106 G CA 1.267 46.446 45.100 0.131 0.000 0.782 106 G HN 0.468 nan 8.290 nan 0.000 0.538 107 F N -0.224 119.863 119.950 0.227 0.000 2.661 107 F HA 0.280 4.806 4.527 -0.001 0.000 0.298 107 F C 1.572 177.389 175.800 0.028 0.000 1.137 107 F CA 0.064 58.130 58.000 0.110 0.000 1.454 107 F CB 0.021 39.060 39.000 0.066 0.000 1.103 107 F HN -0.077 nan 8.300 nan 0.000 0.577 108 L N 0.114 121.431 121.223 0.157 0.000 4.232 108 L HA -0.315 4.025 4.340 -0.001 0.000 0.415 108 L C 1.388 178.184 176.870 -0.124 0.000 1.168 108 L CA 0.464 55.306 54.840 0.004 0.000 0.966 108 L CB -2.273 39.795 42.059 0.015 0.000 2.052 108 L HN 0.498 nan 8.230 nan 0.000 0.887 109 G N -0.892 107.846 108.800 -0.103 0.000 2.155 109 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.257 109 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.257 109 G C 0.533 175.185 174.900 -0.413 0.000 0.983 109 G CA 0.578 45.545 45.100 -0.223 0.000 0.676 109 G HN 0.421 nan 8.290 nan 0.000 0.528 110 L N -2.143 118.771 121.223 -0.514 0.000 2.803 110 L HA 0.540 4.880 4.340 -0.001 0.000 0.246 110 L C 0.321 176.375 176.870 -1.361 0.000 1.100 110 L CA 0.062 54.284 54.840 -1.030 0.000 0.919 110 L CB 0.395 41.671 42.059 -1.305 0.000 1.285 110 L HN 0.150 nan 8.230 nan 0.000 0.522 111 F N -1.783 117.971 119.950 -0.327 0.000 2.643 111 F HA 0.342 4.869 4.527 -0.001 0.000 0.314 111 F C 0.527 176.239 175.800 -0.147 0.000 1.096 111 F CA -0.939 56.772 58.000 -0.482 0.000 0.953 111 F CB 1.005 39.680 39.000 -0.541 0.000 1.345 111 F HN -0.312 nan 8.300 nan 0.000 0.468 112 D N -0.433 120.088 120.400 0.202 0.000 2.392 112 D HA 0.127 4.767 4.640 -0.001 0.000 0.206 112 D C 0.358 176.606 176.300 -0.087 0.000 1.046 112 D CA 0.845 54.811 54.000 -0.057 0.000 0.865 112 D CB 0.754 41.608 40.800 0.089 0.000 0.969 112 D HN 0.460 nan 8.370 nan 0.000 0.509 113 S N -1.434 114.471 115.700 0.342 0.000 2.724 113 S HA 0.565 5.035 4.470 -0.001 0.000 0.278 113 S C 0.661 175.460 174.600 0.333 0.000 1.190 113 S CA -0.071 58.442 58.200 0.521 0.000 0.860 113 S CB 1.134 64.499 63.200 0.276 0.000 1.206 113 S HN -0.129 nan 8.310 nan 0.000 0.507 114 A N 0.328 123.283 122.820 0.226 0.000 2.066 114 A HA 0.398 4.717 4.320 -0.001 0.000 0.218 114 A C 0.918 178.489 177.584 -0.022 0.000 1.157 114 A CA 1.081 53.117 52.037 -0.001 0.000 0.670 114 A CB -0.878 18.265 19.000 0.237 0.000 0.804 114 A HN 0.852 nan 8.150 nan 0.000 0.453 115 V N 0.355 120.312 119.914 0.073 0.000 2.881 115 V HA 0.261 4.380 4.120 -0.001 0.000 0.303 115 V C 0.943 177.085 176.094 0.081 0.000 1.070 115 V CA -0.207 62.130 62.300 0.060 0.000 1.074 115 V CB 1.436 33.298 31.823 0.066 0.000 1.012 115 V HN 0.351 nan 8.190 nan 0.000 0.482 116 S N 1.612 117.338 115.700 0.044 0.000 2.580 116 S HA 0.669 5.139 4.470 -0.001 0.000 0.274 116 S C 0.092 174.737 174.600 0.074 0.000 1.329 116 S CA 0.172 58.412 58.200 0.067 0.000 1.036 116 S CB 0.802 64.014 63.200 0.021 0.000 0.919 116 S HN 1.273 nan 8.310 nan 0.000 0.515 117 G N 1.430 110.291 108.800 0.102 0.000 2.334 117 G HA2 0.336 4.296 3.960 -0.001 0.000 0.290 117 G HA3 0.336 4.296 3.960 -0.001 0.000 0.290 117 G C 0.399 175.294 174.900 -0.008 0.000 1.310 117 G CA -0.053 45.019 45.100 -0.046 0.000 1.308 117 G HN 0.828 nan 8.290 nan 0.000 0.612 118 S N 0.803 116.502 115.700 -0.000 0.000 2.469 118 S HA -0.172 4.298 4.470 -0.001 0.000 0.238 118 S C 2.341 176.960 174.600 0.031 0.000 0.998 118 S CA 1.960 60.183 58.200 0.038 0.000 0.957 118 S CB -0.384 62.832 63.200 0.026 0.000 0.764 118 S HN 1.169 nan 8.310 nan 0.000 0.514 119 T N -1.832 112.691 114.554 -0.051 0.000 2.995 119 T HA -0.031 4.319 4.350 -0.001 0.000 0.269 119 T C 1.428 176.123 174.700 -0.010 0.000 1.091 119 T CA 0.561 62.625 62.100 -0.059 0.000 1.128 119 T CB -0.792 68.006 68.868 -0.118 0.000 0.891 119 T HN 0.378 nan 8.240 nan 0.000 0.492 120 Y N 2.162 122.499 120.300 0.062 0.000 2.207 120 Y HA -0.041 4.509 4.550 -0.001 0.000 0.287 120 Y C 1.800 177.728 175.900 0.047 0.000 1.156 120 Y CA 0.604 58.743 58.100 0.065 0.000 1.182 120 Y CB -1.048 37.515 38.460 0.171 0.000 0.979 120 Y HN 0.386 nan 8.280 nan 0.000 0.521 121 Q N 0.333 120.264 119.800 0.217 0.000 2.395 121 Q HA -0.214 4.126 4.340 -0.001 0.000 0.326 121 Q C -0.594 175.487 176.000 0.135 0.000 1.302 121 Q CA 0.897 56.793 55.803 0.156 0.000 0.949 121 Q CB -2.147 26.667 28.738 0.127 0.000 1.204 121 Q HN 0.270 nan 8.270 nan 0.000 0.444 122 T N 0.035 114.687 114.554 0.164 0.000 2.824 122 T HA 0.568 4.917 4.350 -0.001 0.000 0.282 122 T C -0.264 174.526 174.700 0.150 0.000 0.993 122 T CA -0.569 61.590 62.100 0.098 0.000 0.967 122 T CB 2.081 70.916 68.868 -0.055 0.000 0.960 122 T HN 0.052 nan 8.240 nan 0.000 0.441 123 V N 2.508 122.485 119.914 0.104 0.000 2.448 123 V HA 0.879 4.998 4.120 -0.001 0.000 0.295 123 V C -0.162 176.009 176.094 0.129 0.000 1.025 123 V CA -0.669 61.699 62.300 0.112 0.000 0.859 123 V CB 1.397 33.251 31.823 0.051 0.000 0.988 123 V HN 1.109 nan 8.190 nan 0.000 0.431 124 A N 4.197 127.130 122.820 0.189 0.000 2.498 124 A HA 0.908 5.228 4.320 -0.001 0.000 0.298 124 A C -1.280 176.459 177.584 0.259 0.000 1.075 124 A CA -0.603 51.562 52.037 0.214 0.000 0.714 124 A CB 2.193 21.310 19.000 0.194 0.000 1.299 124 A HN 0.611 nan 8.150 nan 0.000 0.407 125 V N 2.581 122.687 119.914 0.320 0.000 2.357 125 V HA 0.381 4.501 4.120 -0.001 0.000 0.284 125 V C -0.029 176.145 176.094 0.134 0.000 1.018 125 V CA -0.373 62.110 62.300 0.304 0.000 0.841 125 V CB 1.079 33.153 31.823 0.418 0.000 0.991 125 V HN 1.013 nan 8.190 nan 0.000 0.437 126 E N 4.205 124.376 120.200 -0.048 0.000 2.222 126 E HA 0.648 4.998 4.350 -0.001 0.000 0.272 126 E C -1.576 174.754 176.600 -0.450 0.000 0.982 126 E CA -0.711 55.643 56.400 -0.077 0.000 0.842 126 E CB 1.695 31.402 29.700 0.012 0.000 1.144 126 E HN 0.410 nan 8.360 nan 0.000 0.397 127 F N 1.470 121.363 119.950 -0.095 0.000 2.552 127 F HA 0.230 4.756 4.527 -0.001 0.000 0.369 127 F C -0.484 175.363 175.800 0.079 0.000 1.112 127 F CA -0.952 56.893 58.000 -0.258 0.000 1.129 127 F CB 1.278 39.938 39.000 -0.566 0.000 1.360 127 F HN 0.435 nan 8.300 nan 0.000 0.473 128 D N 1.388 121.892 120.400 0.174 0.000 2.280 128 D HA 0.234 4.873 4.640 -0.001 0.000 0.236 128 D C 0.807 177.251 176.300 0.240 0.000 1.082 128 D CA -0.196 53.853 54.000 0.082 0.000 0.834 128 D CB 1.618 42.215 40.800 -0.338 0.000 1.100 128 D HN 0.510 nan 8.370 nan 0.000 0.486 129 T N 0.745 115.477 114.554 0.297 0.000 3.054 129 T HA 0.171 4.521 4.350 -0.001 0.000 0.255 129 T C 0.067 174.911 174.700 0.239 0.000 1.035 129 T CA -0.307 61.946 62.100 0.254 0.000 0.941 129 T CB -0.287 68.741 68.868 0.267 0.000 1.026 129 T HN 0.357 nan 8.240 nan 0.000 0.533 130 Y N 1.139 121.505 120.300 0.110 0.000 2.396 130 Y HA 0.465 5.015 4.550 -0.001 0.000 0.332 130 Y C -0.842 175.096 175.900 0.063 0.000 1.034 130 Y CA -1.244 56.895 58.100 0.065 0.000 1.057 130 Y CB 1.726 40.211 38.460 0.042 0.000 1.220 130 Y HN 0.117 nan 8.280 nan 0.000 0.440 131 E N 4.707 124.589 120.200 -0.530 0.000 2.166 131 E HA 0.123 4.473 4.350 -0.001 0.000 0.279 131 E C -1.133 175.180 176.600 -0.479 0.000 1.095 131 E CA -0.167 56.002 56.400 -0.386 0.000 0.888 131 E CB 0.202 29.687 29.700 -0.358 0.000 1.041 131 E HN 0.712 nan 8.360 nan 0.000 0.414 132 N N 3.037 121.602 118.700 -0.224 0.000 2.500 132 N HA 0.024 4.764 4.740 -0.001 0.000 0.236 132 N C 0.787 176.102 175.510 -0.325 0.000 1.022 132 N CA -0.145 52.699 53.050 -0.345 0.000 0.935 132 N CB 1.423 39.468 38.487 -0.737 0.000 1.147 132 N HN 0.476 nan 8.380 nan 0.000 0.512 133 T N -2.193 112.203 114.554 -0.264 0.000 2.833 133 T HA -0.139 4.210 4.350 -0.001 0.000 0.269 133 T C 1.752 176.366 174.700 -0.144 0.000 1.054 133 T CA 0.677 62.668 62.100 -0.182 0.000 1.135 133 T CB -0.282 68.497 68.868 -0.147 0.000 0.869 133 T HN 0.194 nan 8.240 nan 0.000 0.466 134 V N 0.559 120.347 119.914 -0.210 0.000 2.688 134 V HA -0.058 4.061 4.120 -0.001 0.000 0.256 134 V C 1.568 177.732 176.094 0.117 0.000 1.084 134 V CA 1.289 63.523 62.300 -0.110 0.000 1.103 134 V CB -0.928 30.783 31.823 -0.186 0.000 0.688 134 V HN 0.499 nan 8.190 nan 0.000 0.480 135 F N -0.782 119.121 119.950 -0.079 0.000 2.653 135 F HA 0.315 4.842 4.527 -0.001 0.000 0.304 135 F C 1.526 177.271 175.800 -0.091 0.000 1.092 135 F CA -0.212 57.734 58.000 -0.089 0.000 1.279 135 F CB -1.058 37.879 39.000 -0.105 0.000 1.044 135 F HN 0.104 nan 8.300 nan 0.000 0.564 136 T N -0.054 114.531 114.554 0.051 0.000 4.712 136 T HA -0.209 4.141 4.350 -0.001 0.000 0.304 136 T C -0.077 174.565 174.700 -0.096 0.000 1.250 136 T CA 0.627 62.709 62.100 -0.030 0.000 2.371 136 T CB -1.462 67.395 68.868 -0.019 0.000 1.829 136 T HN 0.134 nan 8.240 nan 0.000 0.953 137 D N 2.623 122.967 120.400 -0.094 0.000 2.493 137 D HA 0.193 4.833 4.640 -0.001 0.000 0.240 137 D C -1.520 174.549 176.300 -0.385 0.000 1.142 137 D CA -1.042 52.826 54.000 -0.219 0.000 0.872 137 D CB 0.716 41.466 40.800 -0.083 0.000 1.173 137 D HN 0.244 nan 8.370 nan 0.000 0.467 138 P HA 0.068 nan 4.420 nan 0.000 0.271 138 P C -2.195 174.651 177.300 -0.757 0.000 1.233 138 P CA -1.116 61.527 63.100 -0.762 0.000 0.789 138 P CB -0.057 30.928 31.700 -1.192 0.000 0.951 139 P HA 0.061 nan 4.420 nan 0.000 0.259 139 P C -0.821 176.372 177.300 -0.177 0.000 1.480 139 P CA 0.550 63.463 63.100 -0.311 0.000 0.842 139 P CB -0.770 30.854 31.700 -0.127 0.000 1.513 140 Y N -3.300 116.973 120.300 -0.045 0.000 2.588 140 Y HA 0.547 5.097 4.550 -0.001 0.000 0.343 140 Y C 0.352 176.323 175.900 0.118 0.000 1.065 140 Y CA -1.883 56.218 58.100 0.002 0.000 1.038 140 Y CB -0.181 38.278 38.460 -0.003 0.000 1.297 140 Y HN -0.260 nan 8.280 nan 0.000 0.467 141 T N 0.332 115.043 114.554 0.261 0.000 2.946 141 T HA 0.381 4.730 4.350 -0.001 0.000 0.311 141 T C -0.517 174.468 174.700 0.474 0.000 1.063 141 T CA 0.181 62.421 62.100 0.233 0.000 1.139 141 T CB -0.041 68.743 68.868 -0.140 0.000 0.994 141 T HN 1.118 nan 8.240 nan 0.000 0.547 142 H N 0.411 119.749 119.070 0.447 0.000 3.037 142 H HA 0.482 5.038 4.556 -0.001 0.000 0.355 142 H C -1.423 174.105 175.328 0.333 0.000 1.263 142 H CA -1.398 54.899 56.048 0.415 0.000 1.129 142 H CB 0.704 30.622 29.762 0.259 0.000 1.861 142 H HN 0.615 nan 8.280 nan 0.000 0.546 143 I N 1.078 121.743 120.570 0.158 0.000 2.396 143 I HA 0.540 4.709 4.170 -0.001 0.000 0.292 143 I C 0.746 176.802 176.117 -0.102 0.000 0.999 143 I CA 0.014 61.193 61.300 -0.201 0.000 1.310 143 I CB 1.625 39.479 38.000 -0.243 0.000 1.404 143 I HN 0.787 nan 8.210 nan 0.000 0.496 144 G N 4.906 113.612 108.800 -0.158 0.000 2.690 144 G HA2 0.669 4.629 3.960 -0.001 0.000 0.293 144 G HA3 0.669 4.629 3.960 -0.001 0.000 0.293 144 G C -1.571 173.395 174.900 0.111 0.000 1.399 144 G CA -0.367 44.715 45.100 -0.030 0.000 0.890 144 G HN 0.177 nan 8.290 nan 0.000 0.485 145 F N 1.037 121.008 119.950 0.036 0.000 2.426 145 F HA 0.465 4.992 4.527 -0.001 0.000 0.348 145 F C -0.578 175.248 175.800 0.043 0.000 1.124 145 F CA -1.719 56.315 58.000 0.055 0.000 1.008 145 F CB 2.190 41.232 39.000 0.070 0.000 1.139 145 F HN 0.131 nan 8.300 nan 0.000 0.452 146 D N 3.081 123.627 120.400 0.245 0.000 2.425 146 D HA 0.430 5.069 4.640 -0.001 0.000 0.240 146 D C -0.731 175.650 176.300 0.135 0.000 1.080 146 D CA -0.110 53.956 54.000 0.109 0.000 0.836 146 D CB 2.449 43.333 40.800 0.140 0.000 1.125 146 D HN 0.092 nan 8.370 nan 0.000 0.525 147 V N 3.830 123.780 119.914 0.059 0.000 2.305 147 V HA 0.209 4.329 4.120 -0.001 0.000 0.275 147 V C 0.308 176.450 176.094 0.080 0.000 1.020 147 V CA -0.861 61.493 62.300 0.090 0.000 0.811 147 V CB 0.620 32.487 31.823 0.073 0.000 1.031 147 V HN 0.536 nan 8.190 nan 0.000 0.439 148 N N 1.835 120.655 118.700 0.199 0.000 2.708 148 N HA -0.188 4.552 4.740 -0.001 0.000 0.251 148 N C 0.021 175.595 175.510 0.106 0.000 1.123 148 N CA 1.603 54.835 53.050 0.304 0.000 0.739 148 N CB -0.615 38.021 38.487 0.249 0.000 1.113 148 N HN 0.818 nan 8.380 nan 0.000 0.561 149 S N -1.118 114.282 115.700 -0.499 0.000 2.558 149 S HA 0.421 4.891 4.470 -0.001 0.000 0.277 149 S C 0.364 174.112 174.600 -1.421 0.000 1.143 149 S CA -0.695 57.025 58.200 -0.800 0.000 0.865 149 S CB 0.892 63.900 63.200 -0.320 0.000 1.102 149 S HN 0.014 nan 8.310 nan 0.000 0.454 150 I N 3.267 123.014 120.570 -1.373 0.000 2.830 150 I HA 0.261 4.431 4.170 -0.001 0.000 0.263 150 I C 0.827 176.642 176.117 -0.503 0.000 1.230 150 I CA 1.103 61.818 61.300 -0.975 0.000 1.480 150 I CB -0.071 37.341 38.000 -0.980 0.000 1.095 150 I HN 0.541 nan 8.210 nan 0.000 0.455 151 S N 1.238 116.700 115.700 -0.396 0.000 2.416 151 S HA 0.181 4.651 4.470 -0.001 0.000 0.302 151 S C 0.528 175.057 174.600 -0.118 0.000 1.120 151 S CA -0.289 57.815 58.200 -0.160 0.000 1.067 151 S CB -0.174 62.966 63.200 -0.100 0.000 1.057 151 S HN 0.329 nan 8.310 nan 0.000 0.518 152 S N 3.160 118.831 115.700 -0.047 0.000 2.558 152 S HA -0.008 4.461 4.470 -0.001 0.000 0.291 152 S C 1.912 176.521 174.600 0.015 0.000 1.306 152 S CA -0.293 57.911 58.200 0.008 0.000 1.056 152 S CB 0.044 63.278 63.200 0.057 0.000 0.836 152 S HN 0.744 nan 8.310 nan 0.000 0.504 153 I N -0.328 120.277 120.570 0.059 0.000 2.493 153 I HA 0.138 4.308 4.170 -0.001 0.000 0.254 153 I C 0.793 176.948 176.117 0.064 0.000 1.160 153 I CA 1.081 62.422 61.300 0.069 0.000 1.445 153 I CB -0.080 37.987 38.000 0.112 0.000 1.086 153 I HN 0.372 nan 8.210 nan 0.000 0.433 154 K N 1.040 121.472 120.400 0.053 0.000 2.546 154 K HA 0.452 4.772 4.320 -0.001 0.000 0.264 154 K C -0.998 175.545 176.600 -0.096 0.000 0.937 154 K CA -0.374 55.899 56.287 -0.024 0.000 0.833 154 K CB 2.166 34.643 32.500 -0.038 0.000 1.378 154 K HN 0.259 nan 8.250 nan 0.000 0.432 155 T N -1.366 113.147 114.554 -0.069 0.000 2.865 155 T HA 0.701 5.051 4.350 -0.001 0.000 0.294 155 T C -1.347 173.362 174.700 0.014 0.000 1.119 155 T CA -0.772 61.310 62.100 -0.029 0.000 1.007 155 T CB 1.720 70.623 68.868 0.058 0.000 1.225 155 T HN 0.329 nan 8.240 nan 0.000 0.515 156 V N 0.155 120.122 119.914 0.089 0.000 3.114 156 V HA 0.660 4.779 4.120 -0.001 0.000 0.308 156 V C -0.678 175.588 176.094 0.286 0.000 1.168 156 V CA -1.241 61.151 62.300 0.154 0.000 1.015 156 V CB 2.179 34.056 31.823 0.090 0.000 1.050 156 V HN 1.226 nan 8.190 nan 0.000 0.433 157 K N 3.194 123.727 120.400 0.222 0.000 2.436 157 K HA 0.161 4.481 4.320 -0.001 0.000 0.275 157 K C -1.420 175.265 176.600 0.141 0.000 0.999 157 K CA 0.068 56.430 56.287 0.124 0.000 0.980 157 K CB 0.443 32.761 32.500 -0.302 0.000 0.919 157 K HN 0.657 nan 8.250 nan 0.000 0.484 158 W N 3.705 124.894 121.300 -0.184 0.000 2.802 158 W HA 0.308 4.968 4.660 -0.000 0.000 0.331 158 W C -1.599 174.648 176.519 -0.454 0.000 1.021 158 W CA -0.563 56.386 57.345 -0.661 0.000 1.259 158 W CB 1.032 30.323 29.460 -0.282 0.000 1.323 158 W HN 0.384 nan 8.180 nan 0.000 0.432 159 S N 6.560 121.717 115.700 -0.904 0.000 2.411 159 S HA 0.191 4.661 4.470 -0.001 0.000 0.304 159 S C -0.298 173.952 174.600 -0.584 0.000 1.098 159 S CA -0.554 57.350 58.200 -0.493 0.000 1.068 159 S CB 0.061 63.232 63.200 -0.048 0.000 1.032 159 S HN 0.530 nan 8.310 nan 0.000 0.511 160 L N 4.626 125.332 121.223 -0.861 0.000 2.584 160 L HA 0.245 4.584 4.340 -0.001 0.000 0.272 160 L C 0.301 176.988 176.870 -0.305 0.000 1.195 160 L CA 0.216 54.685 54.840 -0.619 0.000 0.920 160 L CB -0.299 41.399 42.059 -0.602 0.000 1.173 160 L HN 0.605 nan 8.230 nan 0.000 0.489 161 A N 4.947 127.530 122.820 -0.395 0.000 2.316 161 A HA 0.294 4.614 4.320 -0.001 0.000 0.311 161 A C 0.140 177.587 177.584 -0.229 0.000 1.339 161 A CA -0.607 51.126 52.037 -0.507 0.000 0.960 161 A CB -0.456 17.918 19.000 -1.043 0.000 1.152 161 A HN 0.809 nan 8.150 nan 0.000 0.547 162 N N 2.124 120.756 118.700 -0.113 0.000 2.440 162 N HA 0.282 5.022 4.740 -0.001 0.000 0.265 162 N C 1.312 176.877 175.510 0.090 0.000 1.239 162 N CA 1.698 54.744 53.050 -0.005 0.000 0.909 162 N CB 0.357 38.826 38.487 -0.030 0.000 1.066 162 N HN 1.217 nan 8.380 nan 0.000 0.474 163 G N 2.183 111.102 108.800 0.198 0.000 2.179 163 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.260 163 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.260 163 G C -0.228 174.770 174.900 0.163 0.000 0.977 163 G CA 0.146 45.403 45.100 0.262 0.000 0.641 163 G HN 0.612 nan 8.290 nan 0.000 0.533 164 E N 0.336 120.612 120.200 0.127 0.000 2.242 164 E HA 0.627 4.976 4.350 -0.001 0.000 0.275 164 E C 0.481 177.241 176.600 0.266 0.000 1.002 164 E CA 0.040 56.520 56.400 0.133 0.000 0.841 164 E CB 1.655 31.363 29.700 0.013 0.000 1.109 164 E HN 0.689 nan 8.360 nan 0.000 0.394 165 A N 1.601 124.564 122.820 0.238 0.000 2.409 165 A HA 0.502 4.822 4.320 -0.001 0.000 0.262 165 A C -0.119 177.533 177.584 0.112 0.000 1.113 165 A CA -0.140 52.032 52.037 0.224 0.000 0.790 165 A CB 0.261 19.370 19.000 0.182 0.000 1.046 165 A HN 0.551 nan 8.150 nan 0.000 0.496 166 A N 3.424 126.096 122.820 -0.247 0.000 2.304 166 A HA 0.609 4.928 4.320 -0.001 0.000 0.323 166 A C -0.057 177.287 177.584 -0.399 0.000 1.195 166 A CA -0.718 50.954 52.037 -0.608 0.000 0.826 166 A CB 0.598 18.933 19.000 -1.108 0.000 1.184 166 A HN 0.756 nan 8.150 nan 0.000 0.496 167 K N 2.000 122.242 120.400 -0.264 0.000 2.240 167 K HA 0.511 4.831 4.320 -0.001 0.000 0.271 167 K C -1.104 175.360 176.600 -0.227 0.000 1.018 167 K CA -0.450 55.737 56.287 -0.167 0.000 0.874 167 K CB 1.849 34.302 32.500 -0.079 0.000 1.098 167 K HN 0.397 nan 8.250 nan 0.000 0.458 168 V N 4.451 124.146 119.914 -0.365 0.000 2.435 168 V HA 0.337 4.456 4.120 -0.001 0.000 0.290 168 V C -0.695 175.202 176.094 -0.328 0.000 1.030 168 V CA -0.979 61.048 62.300 -0.454 0.000 0.881 168 V CB 1.523 32.713 31.823 -1.056 0.000 0.983 168 V HN 0.541 nan 8.190 nan 0.000 0.445 169 L N 6.640 127.798 121.223 -0.108 0.000 2.333 169 L HA 0.701 5.040 4.340 -0.001 0.000 0.280 169 L C -0.796 176.107 176.870 0.056 0.000 1.004 169 L CA 0.105 54.946 54.840 0.001 0.000 0.820 169 L CB 1.408 43.494 42.059 0.045 0.000 1.247 169 L HN 0.553 nan 8.230 nan 0.000 0.416 170 I N 4.058 124.675 120.570 0.078 0.000 2.465 170 I HA 0.568 4.737 4.170 -0.001 0.000 0.291 170 I C -0.494 175.640 176.117 0.028 0.000 1.014 170 I CA -0.361 61.008 61.300 0.114 0.000 1.093 170 I CB 2.294 40.403 38.000 0.182 0.000 1.267 170 I HN 0.724 nan 8.210 nan 0.000 0.431 171 T N 1.948 116.477 114.554 -0.041 0.000 2.900 171 T HA 0.558 4.908 4.350 -0.001 0.000 0.295 171 T C -1.274 173.252 174.700 -0.289 0.000 1.044 171 T CA -0.830 61.148 62.100 -0.204 0.000 0.995 171 T CB 2.037 70.814 68.868 -0.151 0.000 1.072 171 T HN 0.398 nan 8.240 nan 0.000 0.473 172 Y N 2.623 122.497 120.300 -0.710 0.000 2.329 172 Y HA 0.521 5.070 4.550 -0.001 0.000 0.328 172 Y C -0.830 174.811 175.900 -0.432 0.000 0.992 172 Y CA -1.150 56.556 58.100 -0.656 0.000 1.151 172 Y CB 1.486 39.282 38.460 -1.107 0.000 1.150 172 Y HN 0.869 nan 8.280 nan 0.000 0.450 173 N N 3.203 121.432 118.700 -0.785 0.000 2.437 173 N HA 0.084 4.824 4.740 -0.001 0.000 0.259 173 N C 0.533 175.628 175.510 -0.690 0.000 0.983 173 N CA 0.487 53.210 53.050 -0.545 0.000 0.937 173 N CB 1.744 40.028 38.487 -0.338 0.000 1.122 173 N HN 0.780 nan 8.380 nan 0.000 0.499 174 S N 3.140 118.601 115.700 -0.398 0.000 2.428 174 S HA -0.065 4.405 4.470 -0.001 0.000 0.230 174 S C 1.829 176.330 174.600 -0.166 0.000 1.014 174 S CA 0.755 58.820 58.200 -0.224 0.000 0.957 174 S CB -0.182 63.033 63.200 0.025 0.000 0.784 174 S HN 0.570 nan 8.310 nan 0.000 0.499 175 A N 1.905 124.633 122.820 -0.154 0.000 1.898 175 A HA 0.079 4.399 4.320 -0.001 0.000 0.216 175 A C 2.437 179.949 177.584 -0.119 0.000 1.181 175 A CA 1.740 53.713 52.037 -0.106 0.000 0.620 175 A CB -1.003 17.945 19.000 -0.087 0.000 0.819 175 A HN 1.146 nan 8.150 nan 0.000 0.442 176 V N -4.304 115.508 119.914 -0.170 0.000 3.506 176 V HA 0.183 4.303 4.120 -0.001 0.000 0.263 176 V C 0.738 176.724 176.094 -0.179 0.000 1.203 176 V CA 0.893 63.103 62.300 -0.149 0.000 1.133 176 V CB -0.839 30.904 31.823 -0.133 0.000 0.802 176 V HN 0.556 nan 8.190 nan 0.000 0.459 177 K N -0.579 119.636 120.400 -0.308 0.000 3.088 177 K HA -0.212 4.108 4.320 -0.001 0.000 0.273 177 K C -0.146 176.297 176.600 -0.261 0.000 1.111 177 K CA 0.940 57.038 56.287 -0.316 0.000 0.803 177 K CB -1.812 30.668 32.500 -0.035 0.000 1.226 177 K HN 0.525 nan 8.250 nan 0.000 0.485 178 L N 1.613 122.623 121.223 -0.356 0.000 2.255 178 L HA 0.332 4.671 4.340 -0.001 0.000 0.289 178 L C -0.382 176.390 176.870 -0.164 0.000 1.046 178 L CA -0.588 54.155 54.840 -0.162 0.000 0.816 178 L CB 0.915 42.901 42.059 -0.121 0.000 1.197 178 L HN 0.179 nan 8.230 nan 0.000 0.427 179 L N 6.416 127.652 121.223 0.020 0.000 2.290 179 L HA 0.575 4.915 4.340 -0.001 0.000 0.284 179 L C -0.832 176.076 176.870 0.064 0.000 1.078 179 L CA 0.206 55.050 54.840 0.006 0.000 0.815 179 L CB 1.192 43.130 42.059 -0.201 0.000 1.162 179 L HN 0.408 nan 8.230 nan 0.000 0.435 180 V N 4.582 124.548 119.914 0.086 0.000 2.656 180 V HA 0.875 4.994 4.120 -0.001 0.000 0.307 180 V C -0.221 176.019 176.094 0.243 0.000 1.051 180 V CA -0.459 61.967 62.300 0.210 0.000 0.893 180 V CB 1.459 33.343 31.823 0.101 0.000 0.999 180 V HN 0.954 nan 8.190 nan 0.000 0.426 181 A N 3.064 126.098 122.820 0.357 0.000 2.343 181 A HA 0.888 5.207 4.320 -0.001 0.000 0.308 181 A C -0.196 177.514 177.584 0.211 0.000 1.092 181 A CA -0.384 51.834 52.037 0.302 0.000 0.751 181 A CB 1.644 20.899 19.000 0.425 0.000 1.203 181 A HN 1.110 nan 8.150 nan 0.000 0.452 182 S N 2.001 117.798 115.700 0.163 0.000 2.536 182 S HA 0.844 5.313 4.470 -0.001 0.000 0.298 182 S C -0.790 173.885 174.600 0.126 0.000 1.083 182 S CA -0.664 57.616 58.200 0.134 0.000 0.995 182 S CB 1.507 64.756 63.200 0.082 0.000 1.058 182 S HN 1.374 nan 8.310 nan 0.000 0.488 183 L N 2.323 123.639 121.223 0.155 0.000 2.431 183 L HA 0.863 5.202 4.340 -0.001 0.000 0.266 183 L C -1.886 175.026 176.870 0.070 0.000 0.978 183 L CA -0.645 54.249 54.840 0.090 0.000 0.822 183 L CB 1.873 44.021 42.059 0.148 0.000 1.310 183 L HN 0.705 nan 8.230 nan 0.000 0.409 184 V N 3.893 123.753 119.914 -0.090 0.000 2.760 184 V HA 0.397 4.517 4.120 -0.001 0.000 0.309 184 V C -1.371 174.604 176.094 -0.199 0.000 1.077 184 V CA -0.475 61.778 62.300 -0.078 0.000 0.910 184 V CB 2.036 33.835 31.823 -0.040 0.000 1.008 184 V HN 0.538 nan 8.190 nan 0.000 0.424 185 Y N 5.462 125.833 120.300 0.119 0.000 2.504 185 Y HA 0.341 4.890 4.550 -0.000 0.000 0.339 185 Y C -1.642 174.286 175.900 0.046 0.000 0.974 185 Y CA -2.319 55.834 58.100 0.089 0.000 1.232 185 Y CB 1.192 39.732 38.460 0.134 0.000 1.108 185 Y HN 0.490 nan 8.280 nan 0.000 0.509 186 P HA -0.244 nan 4.420 nan 0.000 0.216 186 P C 1.670 179.027 177.300 0.094 0.000 1.153 186 P CA 2.314 65.468 63.100 0.089 0.000 0.858 186 P CB 0.260 31.994 31.700 0.056 0.000 0.789 187 S N -1.747 114.025 115.700 0.119 0.000 2.356 187 S HA -0.109 4.360 4.470 -0.001 0.000 0.223 187 S C 2.063 176.702 174.600 0.066 0.000 1.032 187 S CA 1.753 59.999 58.200 0.077 0.000 1.005 187 S CB -1.365 61.873 63.200 0.063 0.000 0.867 187 S HN 0.017 nan 8.310 nan 0.000 0.449 188 S N 0.811 116.573 115.700 0.103 0.000 2.524 188 S HA 0.266 4.736 4.470 -0.001 0.000 0.216 188 S C 0.265 174.914 174.600 0.082 0.000 0.987 188 S CA 0.114 58.357 58.200 0.072 0.000 0.909 188 S CB -0.207 63.016 63.200 0.038 0.000 0.781 188 S HN 0.616 nan 8.310 nan 0.000 0.521 189 K N 1.413 121.873 120.400 0.099 0.000 3.209 189 K HA -0.145 4.175 4.320 -0.001 0.000 0.289 189 K C -0.057 176.563 176.600 0.033 0.000 1.191 189 K CA 1.058 57.379 56.287 0.056 0.000 0.851 189 K CB -2.323 30.193 32.500 0.026 0.000 1.242 189 K HN 0.587 nan 8.250 nan 0.000 0.480 190 T N -1.766 112.841 114.554 0.089 0.000 2.928 190 T HA 0.702 5.051 4.350 -0.001 0.000 0.284 190 T C 0.095 174.702 174.700 -0.155 0.000 1.008 190 T CA -0.149 61.934 62.100 -0.028 0.000 1.057 190 T CB 2.069 71.022 68.868 0.141 0.000 1.018 190 T HN 0.288 nan 8.240 nan 0.000 0.493 191 S N 0.439 115.786 115.700 -0.589 0.000 2.570 191 S HA 0.813 5.282 4.470 -0.001 0.000 0.270 191 S C -1.719 172.330 174.600 -0.919 0.000 1.149 191 S CA -1.044 56.848 58.200 -0.513 0.000 0.837 191 S CB 1.055 64.135 63.200 -0.200 0.000 1.124 191 S HN 0.675 nan 8.310 nan 0.000 0.465 192 F N 0.403 120.425 119.950 0.120 0.000 2.628 192 F HA 0.780 5.306 4.527 -0.001 0.000 0.309 192 F C -0.518 175.339 175.800 0.094 0.000 1.108 192 F CA -0.798 57.283 58.000 0.135 0.000 0.971 192 F CB 1.843 40.984 39.000 0.236 0.000 1.279 192 F HN 0.851 nan 8.300 nan 0.000 0.441 193 I N 2.627 123.333 120.570 0.227 0.000 3.004 193 I HA 0.758 4.928 4.170 -0.001 0.000 0.305 193 I C -2.255 173.922 176.117 0.100 0.000 1.312 193 I CA -0.998 60.388 61.300 0.144 0.000 0.992 193 I CB 2.452 40.508 38.000 0.093 0.000 1.282 193 I HN 0.604 nan 8.210 nan 0.000 0.449 194 L N 5.706 126.973 121.223 0.073 0.000 2.513 194 L HA 0.912 5.252 4.340 -0.001 0.000 0.261 194 L C -1.665 175.273 176.870 0.114 0.000 0.945 194 L CA -0.084 54.734 54.840 -0.037 0.000 0.848 194 L CB 1.823 43.687 42.059 -0.325 0.000 1.334 194 L HN 0.705 nan 8.230 nan 0.000 0.407 195 A N 2.768 125.665 122.820 0.129 0.000 2.449 195 A HA 0.862 5.181 4.320 -0.001 0.000 0.302 195 A C -1.712 176.067 177.584 0.325 0.000 1.048 195 A CA -0.355 51.850 52.037 0.280 0.000 0.708 195 A CB 1.568 20.655 19.000 0.146 0.000 1.274 195 A HN 0.677 nan 8.150 nan 0.000 0.410 196 D N 0.534 121.199 120.400 0.442 0.000 2.623 196 D HA 0.417 5.057 4.640 -0.001 0.000 0.241 196 D C -1.172 175.246 176.300 0.195 0.000 1.241 196 D CA -0.405 53.786 54.000 0.317 0.000 0.788 196 D CB 1.341 42.416 40.800 0.459 0.000 1.413 196 D HN 0.253 nan 8.370 nan 0.000 0.429 197 I N 1.861 122.509 120.570 0.129 0.000 2.416 197 I HA 0.298 4.467 4.170 -0.001 0.000 0.288 197 I C -0.029 176.155 176.117 0.113 0.000 1.051 197 I CA -0.464 60.891 61.300 0.091 0.000 1.375 197 I CB 0.657 38.688 38.000 0.052 0.000 1.407 197 I HN 0.137 nan 8.210 nan 0.000 0.516 198 V N 5.213 125.215 119.914 0.145 0.000 2.577 198 V HA 0.290 4.409 4.120 -0.001 0.000 0.303 198 V C -0.236 175.949 176.094 0.150 0.000 1.042 198 V CA -0.879 61.494 62.300 0.121 0.000 0.872 198 V CB 2.346 34.215 31.823 0.076 0.000 0.998 198 V HN 0.580 nan 8.190 nan 0.000 0.423 199 D N 3.777 124.216 120.400 0.065 0.000 2.441 199 D HA 0.232 4.872 4.640 -0.001 0.000 0.221 199 D C 0.770 177.043 176.300 -0.045 0.000 1.156 199 D CA -0.305 53.711 54.000 0.027 0.000 0.896 199 D CB 1.472 42.258 40.800 -0.023 0.000 1.028 199 D HN 0.273 nan 8.370 nan 0.000 0.509 200 L N 2.794 123.980 121.223 -0.062 0.000 2.046 200 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 200 L C 2.439 179.169 176.870 -0.234 0.000 1.077 200 L CA 1.259 56.017 54.840 -0.138 0.000 0.747 200 L CB -1.391 40.555 42.059 -0.187 0.000 0.896 200 L HN 0.372 nan 8.230 nan 0.000 0.432 201 S N -0.865 114.577 115.700 -0.429 0.000 2.402 201 S HA -0.190 4.280 4.470 -0.001 0.000 0.233 201 S C 2.141 176.238 174.600 -0.839 0.000 1.030 201 S CA 1.746 59.295 58.200 -1.085 0.000 1.003 201 S CB -0.170 62.475 63.200 -0.925 0.000 0.813 201 S HN 0.674 nan 8.310 nan 0.000 0.477 202 S N 0.074 115.539 115.700 -0.391 0.000 2.501 202 S HA 0.074 4.543 4.470 -0.001 0.000 0.220 202 S C 1.657 176.205 174.600 -0.087 0.000 0.997 202 S CA 0.569 58.639 58.200 -0.215 0.000 0.919 202 S CB 0.162 63.278 63.200 -0.139 0.000 0.778 202 S HN 0.642 nan 8.310 nan 0.000 0.523 203 V N -1.423 118.455 119.914 -0.060 0.000 3.048 203 V HA 0.502 4.622 4.120 -0.001 0.000 0.241 203 V C 0.595 176.742 176.094 0.089 0.000 1.129 203 V CA -0.231 62.086 62.300 0.027 0.000 1.128 203 V CB -0.572 31.271 31.823 0.035 0.000 0.849 203 V HN 0.364 nan 8.190 nan 0.000 0.475 204 L N 1.923 123.214 121.223 0.112 0.000 2.360 204 L HA 0.561 4.901 4.340 -0.001 0.000 0.271 204 L C -2.308 174.786 176.870 0.374 0.000 1.057 204 L CA -2.039 52.917 54.840 0.194 0.000 0.803 204 L CB 1.450 43.606 42.059 0.161 0.000 1.207 204 L HN 0.089 nan 8.230 nan 0.000 0.445 205 P HA 0.093 nan 4.420 nan 0.000 0.274 205 P C -0.068 177.282 177.300 0.084 0.000 1.256 205 P CA -0.345 62.899 63.100 0.240 0.000 0.795 205 P CB 0.550 32.335 31.700 0.140 0.000 1.038 206 E N -0.703 119.283 120.200 -0.357 0.000 2.209 206 E HA -0.144 4.206 4.350 -0.001 0.000 0.196 206 E C -0.247 175.978 176.600 -0.626 0.000 0.993 206 E CA 1.289 57.151 56.400 -0.897 0.000 0.819 206 E CB -0.081 29.025 29.700 -0.990 0.000 0.745 206 E HN 0.470 nan 8.360 nan 0.000 0.477 207 W N 0.257 121.464 121.300 -0.156 0.000 2.702 207 W HA 0.400 5.059 4.660 -0.001 0.000 0.331 207 W C -0.533 175.957 176.519 -0.049 0.000 1.049 207 W CA -0.828 56.466 57.345 -0.084 0.000 1.230 207 W CB 1.529 30.938 29.460 -0.086 0.000 1.408 207 W HN -0.283 nan 8.180 nan 0.000 0.492 208 V N 0.287 120.305 119.914 0.174 0.000 3.159 208 V HA 0.702 4.822 4.120 -0.001 0.000 0.308 208 V C -0.773 175.341 176.094 0.033 0.000 1.190 208 V CA -1.766 60.573 62.300 0.065 0.000 1.037 208 V CB 2.139 33.950 31.823 -0.021 0.000 1.060 208 V HN 0.609 nan 8.190 nan 0.000 0.437 209 R N 0.359 120.834 120.500 -0.042 0.000 2.787 209 R HA 0.911 5.251 4.340 -0.001 0.000 0.271 209 R C -0.915 175.214 176.300 -0.285 0.000 0.993 209 R CA -0.504 55.532 56.100 -0.105 0.000 0.993 209 R CB 2.189 32.441 30.300 -0.080 0.000 1.155 209 R HN 1.071 nan 8.270 nan 0.000 0.486 210 V N -1.642 118.060 119.914 -0.352 0.000 3.001 210 V HA 1.023 5.143 4.120 -0.001 0.000 0.314 210 V C -0.084 175.611 176.094 -0.665 0.000 1.099 210 V CA -0.195 61.704 62.300 -0.668 0.000 0.989 210 V CB 1.723 33.172 31.823 -0.624 0.000 1.040 210 V HN 0.953 nan 8.190 nan 0.000 0.434 211 G N 1.313 109.297 108.800 -1.361 0.000 2.392 211 G HA2 0.500 4.459 3.960 -0.001 0.000 0.260 211 G HA3 0.500 4.459 3.960 -0.001 0.000 0.260 211 G C -2.073 171.835 174.900 -1.652 0.000 1.226 211 G CA -0.546 43.713 45.100 -1.401 0.000 0.913 211 G HN 0.802 nan 8.290 nan 0.000 0.483 212 F N 0.445 120.052 119.950 -0.571 0.000 2.546 212 F HA 0.857 5.384 4.527 -0.001 0.000 0.320 212 F C 0.489 176.317 175.800 0.046 0.000 1.076 212 F CA -0.840 56.983 58.000 -0.296 0.000 0.928 212 F CB 2.543 41.233 39.000 -0.516 0.000 1.189 212 F HN 0.476 nan 8.300 nan 0.000 0.465 213 S N 1.231 117.035 115.700 0.173 0.000 2.541 213 S HA 0.942 5.412 4.470 -0.001 0.000 0.280 213 S C -1.319 173.198 174.600 -0.138 0.000 1.112 213 S CA -0.293 57.871 58.200 -0.060 0.000 0.925 213 S CB 1.381 64.388 63.200 -0.320 0.000 1.067 213 S HN 1.019 nan 8.310 nan 0.000 0.479 214 A N 2.011 124.710 122.820 -0.202 0.000 2.606 214 A HA 0.974 5.294 4.320 -0.001 0.000 0.293 214 A C -1.105 176.289 177.584 -0.318 0.000 1.082 214 A CA -0.300 51.516 52.037 -0.368 0.000 0.685 214 A CB 1.398 20.093 19.000 -0.508 0.000 1.284 214 A HN 1.629 nan 8.150 nan 0.000 0.408 215 A N 0.445 123.034 122.820 -0.384 0.000 2.520 215 A HA 0.857 5.176 4.320 -0.001 0.000 0.298 215 A C -0.087 177.479 177.584 -0.029 0.000 1.051 215 A CA 0.174 52.125 52.037 -0.144 0.000 0.690 215 A CB 0.998 19.963 19.000 -0.058 0.000 1.281 215 A HN 2.009 nan 8.150 nan 0.000 0.402 216 T N -0.375 114.230 114.554 0.086 0.000 2.884 216 T HA 0.741 5.090 4.350 -0.001 0.000 0.277 216 T C 0.759 175.479 174.700 0.033 0.000 0.976 216 T CA -0.030 62.156 62.100 0.143 0.000 0.956 216 T CB 1.176 70.122 68.868 0.130 0.000 1.113 216 T HN 1.505 nan 8.240 nan 0.000 0.554 217 G N -0.936 107.859 108.800 -0.008 0.000 2.569 217 G HA2 0.470 4.429 3.960 -0.001 0.000 0.249 217 G HA3 0.470 4.429 3.960 -0.001 0.000 0.249 217 G C 1.038 175.896 174.900 -0.070 0.000 1.216 217 G CA -0.405 44.636 45.100 -0.098 0.000 0.845 217 G HN 1.055 nan 8.290 nan 0.000 0.568 218 A N 0.571 123.333 122.820 -0.095 0.000 2.014 218 A HA 0.252 4.571 4.320 -0.001 0.000 0.218 218 A C 1.602 179.160 177.584 -0.043 0.000 1.163 218 A CA 0.986 52.993 52.037 -0.051 0.000 0.652 218 A CB -0.098 18.877 19.000 -0.042 0.000 0.808 218 A HN 0.519 nan 8.150 nan 0.000 0.449 219 S N -0.137 115.525 115.700 -0.063 0.000 2.489 219 S HA 0.523 4.993 4.470 -0.001 0.000 0.291 219 S C 0.522 175.104 174.600 -0.030 0.000 1.151 219 S CA -0.324 57.852 58.200 -0.040 0.000 1.082 219 S CB 1.473 64.648 63.200 -0.042 0.000 1.019 219 S HN 0.589 nan 8.310 nan 0.000 0.492 220 G N 0.453 109.244 108.800 -0.016 0.000 2.491 220 G HA2 0.419 4.379 3.960 -0.001 0.000 0.238 220 G HA3 0.419 4.379 3.960 -0.001 0.000 0.238 220 G C 1.127 176.022 174.900 -0.010 0.000 1.277 220 G CA 0.140 45.235 45.100 -0.009 0.000 0.851 220 G HN 1.374 nan 8.290 nan 0.000 0.573 221 G N 1.069 109.864 108.800 -0.009 0.000 2.317 221 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.227 221 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.227 221 G C 0.757 175.649 174.900 -0.013 0.000 1.042 221 G CA 0.369 45.463 45.100 -0.010 0.000 0.623 221 G HN 0.710 nan 8.290 nan 0.000 0.509 222 K N 1.792 122.181 120.400 -0.018 0.000 2.187 222 K HA 0.476 4.795 4.320 -0.001 0.000 0.242 222 K C 0.393 176.984 176.600 -0.015 0.000 1.179 222 K CA 0.222 56.497 56.287 -0.020 0.000 1.097 222 K CB -0.407 32.056 32.500 -0.063 0.000 1.634 222 K HN 0.817 nan 8.250 nan 0.000 0.335 223 I N -1.320 119.242 120.570 -0.014 0.000 2.769 223 I HA 0.522 4.692 4.170 -0.001 0.000 0.298 223 I C -0.745 175.343 176.117 -0.048 0.000 1.128 223 I CA -0.898 60.395 61.300 -0.011 0.000 1.031 223 I CB 2.463 40.457 38.000 -0.010 0.000 1.235 223 I HN 0.269 nan 8.210 nan 0.000 0.423 224 E N 2.364 122.526 120.200 -0.064 0.000 2.401 224 E HA 0.408 4.757 4.350 -0.001 0.000 0.280 224 E C -1.360 175.094 176.600 -0.244 0.000 1.039 224 E CA -0.904 55.403 56.400 -0.155 0.000 0.814 224 E CB 1.871 31.481 29.700 -0.149 0.000 1.275 224 E HN 0.755 nan 8.360 nan 0.000 0.448 225 T N -1.109 113.335 114.554 -0.184 0.000 2.847 225 T HA 0.384 4.734 4.350 -0.001 0.000 0.279 225 T C -0.137 174.282 174.700 -0.467 0.000 0.984 225 T CA -0.563 61.437 62.100 -0.167 0.000 0.988 225 T CB 0.677 69.580 68.868 0.059 0.000 1.040 225 T HN 0.552 nan 8.240 nan 0.000 0.528 226 H N 0.788 119.892 119.070 0.057 0.000 2.538 226 H HA 0.303 4.858 4.556 -0.001 0.000 0.239 226 H C -1.254 174.019 175.328 -0.093 0.000 1.401 226 H CA -0.681 55.367 56.048 0.001 0.000 1.499 226 H CB 0.275 30.005 29.762 -0.055 0.000 1.624 226 H HN 0.600 nan 8.280 nan 0.000 0.524 227 D N 2.171 122.554 120.400 -0.028 0.000 2.274 227 D HA 0.223 4.863 4.640 -0.001 0.000 0.239 227 D C 0.277 176.286 176.300 -0.486 0.000 1.104 227 D CA -0.375 53.516 54.000 -0.182 0.000 0.840 227 D CB 2.600 43.361 40.800 -0.063 0.000 1.100 227 D HN 0.110 nan 8.370 nan 0.000 0.477 228 V N 3.630 123.253 119.914 -0.485 0.000 2.398 228 V HA 0.215 4.334 4.120 -0.001 0.000 0.286 228 V C 0.486 176.449 176.094 -0.219 0.000 1.026 228 V CA -0.502 61.501 62.300 -0.495 0.000 0.868 228 V CB 1.136 32.569 31.823 -0.650 0.000 0.982 228 V HN 0.414 nan 8.190 nan 0.000 0.443 229 F N 1.450 121.591 119.950 0.318 0.000 2.582 229 F HA 0.259 4.785 4.527 -0.001 0.000 0.290 229 F C 1.200 177.185 175.800 0.307 0.000 1.115 229 F CA 0.205 58.394 58.000 0.314 0.000 1.445 229 F CB 0.068 39.182 39.000 0.191 0.000 1.126 229 F HN 0.605 nan 8.300 nan 0.000 0.574 230 S N -2.252 113.742 115.700 0.489 0.000 2.567 230 S HA 0.528 4.998 4.470 -0.001 0.000 0.270 230 S C -2.041 172.917 174.600 0.596 0.000 1.152 230 S CA -0.804 57.589 58.200 0.322 0.000 0.835 230 S CB 2.118 65.472 63.200 0.256 0.000 1.115 230 S HN 0.176 nan 8.310 nan 0.000 0.459 231 W N 2.141 123.675 121.300 0.391 0.000 3.827 231 W HA 0.653 5.313 4.660 0.001 0.000 0.307 231 W C -1.421 175.422 176.519 0.540 0.000 1.204 231 W CA -0.162 57.560 57.345 0.628 0.000 1.250 231 W CB 1.341 31.349 29.460 0.913 0.000 1.281 231 W HN 1.321 nan 8.180 nan 0.000 0.494 232 S N 4.782 120.731 115.700 0.415 0.000 2.568 232 S HA 0.895 5.365 4.470 -0.001 0.000 0.293 232 S C -1.626 172.964 174.600 -0.016 0.000 1.089 232 S CA -0.619 57.593 58.200 0.021 0.000 0.945 232 S CB 2.700 65.901 63.200 0.002 0.000 1.077 232 S HN 0.652 nan 8.310 nan 0.000 0.485 233 F N 0.658 120.225 119.950 -0.638 0.000 2.591 233 F HA 0.778 5.305 4.527 -0.000 0.000 0.309 233 F C -1.089 174.391 175.800 -0.533 0.000 1.098 233 F CA -0.231 57.360 58.000 -0.681 0.000 0.937 233 F CB 1.857 40.061 39.000 -1.327 0.000 1.250 233 F HN 1.115 nan 8.300 nan 0.000 0.447 234 A N 3.120 125.296 122.820 -1.072 0.000 2.488 234 A HA 0.733 5.053 4.320 -0.001 0.000 0.298 234 A C -1.385 175.704 177.584 -0.826 0.000 1.044 234 A CA -0.093 51.522 52.037 -0.704 0.000 0.693 234 A CB 1.431 20.164 19.000 -0.445 0.000 1.272 234 A HN 1.197 nan 8.150 nan 0.000 0.402 235 S N 1.411 116.899 115.700 -0.352 0.000 2.599 235 S HA 0.880 5.350 4.470 -0.001 0.000 0.287 235 S C -0.952 173.623 174.600 -0.042 0.000 1.105 235 S CA -0.722 57.398 58.200 -0.134 0.000 0.899 235 S CB 2.131 65.414 63.200 0.138 0.000 1.100 235 S HN 0.788 nan 8.310 nan 0.000 0.482 236 K N 1.273 121.672 120.400 -0.002 0.000 2.656 236 K HA 0.373 4.693 4.320 -0.001 0.000 0.253 236 K C -2.303 174.311 176.600 0.024 0.000 1.002 236 K CA -0.516 55.770 56.287 -0.001 0.000 0.880 236 K CB 1.536 34.017 32.500 -0.032 0.000 1.232 236 K HN 0.701 nan 8.250 nan 0.000 0.456 237 L N 3.761 124.996 121.223 0.020 0.000 2.294 237 L HA 0.563 4.902 4.340 -0.001 0.000 0.283 237 L C -0.681 176.198 176.870 0.015 0.000 1.015 237 L CA -0.106 54.746 54.840 0.020 0.000 0.831 237 L CB 1.205 43.254 42.059 -0.017 0.000 1.217 237 L HN 0.649 nan 8.230 nan 0.000 0.420 238 A N 3.600 126.433 122.820 0.022 0.000 2.340 238 A HA 0.736 5.056 4.320 -0.001 0.000 0.268 238 A C 0.550 178.147 177.584 0.022 0.000 1.100 238 A CA 0.110 52.157 52.037 0.017 0.000 0.803 238 A CB 0.372 19.380 19.000 0.012 0.000 1.043 238 A HN 0.873 nan 8.150 nan 0.000 0.488 243 K N 2.784 123.172 120.400 -0.020 0.000 2.315 243 K HA 0.305 4.624 4.320 -0.001 0.000 0.291 243 K C 0.819 177.442 176.600 0.038 0.000 1.074 243 K CA 0.040 56.327 56.287 0.000 0.000 0.936 243 K CB 0.654 33.159 32.500 0.007 0.000 1.049 243 K HN 0.715 nan 8.250 nan 0.000 0.471 244 D N 2.007 122.420 120.400 0.022 0.000 2.162 244 D HA -0.147 4.493 4.640 -0.001 0.000 0.203 244 D C 1.447 177.809 176.300 0.103 0.000 0.967 244 D CA 1.519 55.562 54.000 0.071 0.000 0.840 244 D CB 0.238 41.041 40.800 0.005 0.000 0.972 244 D HN 0.570 nan 8.370 nan 0.000 0.482 245 S N -0.912 114.815 115.700 0.044 0.000 2.368 245 S HA -0.134 4.336 4.470 -0.001 0.000 0.225 245 S C 2.107 176.720 174.600 0.022 0.000 1.030 245 S CA 1.497 59.712 58.200 0.026 0.000 0.999 245 S CB -0.576 62.629 63.200 0.007 0.000 0.844 245 S HN 0.125 nan 8.310 nan 0.000 0.459 246 S N 0.804 116.522 115.700 0.029 0.000 2.399 246 S HA 0.059 4.529 4.470 -0.001 0.000 0.231 246 S C 1.279 175.895 174.600 0.028 0.000 1.022 246 S CA 1.164 59.375 58.200 0.018 0.000 0.983 246 S CB -0.591 62.619 63.200 0.017 0.000 0.803 246 S HN 0.664 nan 8.310 nan 0.000 0.480 247 F N 2.136 122.052 119.950 -0.057 0.000 2.206 247 F HA 0.047 4.573 4.527 -0.001 0.000 0.298 247 F C 1.663 177.431 175.800 -0.054 0.000 1.090 247 F CA 0.962 58.921 58.000 -0.068 0.000 1.323 247 F CB -0.211 38.733 39.000 -0.094 0.000 1.028 247 F HN 0.089 nan 8.300 nan 0.000 0.492 248 L N -0.089 121.070 121.223 -0.106 0.000 1.988 248 L HA -0.208 4.132 4.340 -0.001 0.000 0.207 248 L C 2.200 178.949 176.870 -0.202 0.000 1.071 248 L CA 1.951 56.684 54.840 -0.177 0.000 0.744 248 L CB -0.986 41.051 42.059 -0.036 0.000 0.893 248 L HN 0.093 nan 8.230 nan 0.000 0.433 249 D N -0.475 119.853 120.400 -0.120 0.000 2.104 249 D HA -0.120 4.519 4.640 -0.001 0.000 0.194 249 D C 1.515 177.741 176.300 -0.122 0.000 0.994 249 D CA 1.584 55.526 54.000 -0.095 0.000 0.830 249 D CB 0.077 40.843 40.800 -0.056 0.000 0.959 249 D HN 0.320 nan 8.370 nan 0.000 0.452 250 G N -1.660 107.049 108.800 -0.151 0.000 2.694 250 G HA2 0.447 4.406 3.960 -0.001 0.000 0.212 250 G HA3 0.447 4.406 3.960 -0.001 0.000 0.212 250 G C 0.605 175.334 174.900 -0.285 0.000 2.030 250 G CA 0.347 45.351 45.100 -0.159 0.000 0.731 250 G HN 0.573 nan 8.290 nan 0.000 0.795 251 G N 0.000 108.657 108.800 -0.238 0.000 5.446 251 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 251 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 251 G CA 0.000 44.920 45.100 -0.300 0.000 0.502 251 G HN 0.000 nan 8.290 nan 0.000 0.925