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 2d3c_1_H DATA FIRST_RESID 3 DATA SEQUENCE CLTDLVNLNL SDTTEKIIAE YIWIGGSGMD LRSKARTLPG PVTDPSKLPK DATA SEQUENCE WNYDGSSTGQ APGEDSEVIL YPQAIFKDPF RRGNNILVMC DCYTPAGEPI DATA SEQUENCE PTNKRYSAAK IFSSPEVAAE EPWYGIEQEY TLLQKDTNWP LGWPIGGFPG DATA SEQUENCE PQGPYYCGIG AEKSFGRDIV DAHYKACLYA GINISGINGE VMPGQWEFQV DATA SEQUENCE GPSVGISSGD QVWVARYILE RITEIAGVVV TFDPKPIPGD WNGAGAHTNY DATA SEQUENCE STESMRKEGG YEVIKAAIEK LKLRHKEHIA AYGEGNERRL TGRHETADIN DATA SEQUENCE TFSWGVANRG ASVRVGRETE QNGKGYFEDR RPASNMDPYV VTSMIAETTI DATA SEQUENCE VWK 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 3 C HA 0.000 nan 4.460 nan 0.000 0.325 3 C C 0.000 174.990 174.990 -0.000 0.000 1.270 3 C CA 0.000 59.018 59.018 -0.001 0.000 1.963 3 C CB 0.000 27.739 27.740 -0.002 0.000 2.134 4 L N 1.924 123.147 121.223 -0.001 0.000 2.162 4 L HA 0.113 4.454 4.340 0.001 0.000 0.205 4 L C 2.768 179.638 176.870 0.000 0.000 1.086 4 L CA 2.919 57.759 54.840 -0.001 0.000 0.778 4 L CB -0.533 41.524 42.059 -0.004 0.000 0.928 4 L HN 0.962 nan 8.230 nan 0.000 0.446 5 T N -5.053 109.501 114.554 -0.001 0.000 3.055 5 T HA -0.091 4.260 4.350 0.001 0.000 0.265 5 T C 1.510 176.211 174.700 0.002 0.000 1.111 5 T CA 0.809 62.909 62.100 0.001 0.000 1.118 5 T CB -0.357 68.510 68.868 -0.002 0.000 0.909 5 T HN 0.184 nan 8.240 nan 0.000 0.501 6 D N 1.444 121.845 120.400 0.002 0.000 2.144 6 D HA 0.038 4.679 4.640 0.001 0.000 0.200 6 D C 2.027 178.330 176.300 0.006 0.000 0.978 6 D CA 0.811 54.812 54.000 0.003 0.000 0.833 6 D CB -0.133 40.669 40.800 0.002 0.000 0.961 6 D HN 0.409 nan 8.370 nan 0.000 0.470 7 L N 0.134 121.361 121.223 0.007 0.000 2.068 7 L HA -0.073 4.268 4.340 0.001 0.000 0.204 7 L C 2.489 179.367 176.870 0.014 0.000 1.076 7 L CA 0.417 55.263 54.840 0.010 0.000 0.753 7 L CB -0.299 41.766 42.059 0.009 0.000 0.910 7 L HN -0.109 nan 8.230 nan 0.000 0.439 8 V N 0.106 120.028 119.914 0.013 0.000 2.594 8 V HA -0.206 3.915 4.120 0.001 0.000 0.253 8 V C 1.435 177.543 176.094 0.024 0.000 1.069 8 V CA 1.436 63.748 62.300 0.020 0.000 1.082 8 V CB -0.587 31.247 31.823 0.017 0.000 0.680 8 V HN 0.494 nan 8.190 nan 0.000 0.469 9 N N -0.324 118.385 118.700 0.016 0.000 2.235 9 N HA 0.228 4.968 4.740 0.001 0.000 0.209 9 N C 0.320 175.837 175.510 0.012 0.000 1.122 9 N CA -0.044 53.013 53.050 0.012 0.000 0.845 9 N CB 0.249 38.738 38.487 0.002 0.000 1.004 9 N HN 0.376 nan 8.380 nan 0.000 0.499 10 L N 1.608 122.840 121.223 0.015 0.000 2.615 10 L HA -0.081 4.260 4.340 0.001 0.000 0.284 10 L C 0.734 177.615 176.870 0.019 0.000 1.237 10 L CA 0.225 55.074 54.840 0.015 0.000 0.905 10 L CB 0.161 42.230 42.059 0.017 0.000 1.149 10 L HN 0.027 nan 8.230 nan 0.000 0.499 11 N N 3.764 122.473 118.700 0.016 0.000 2.401 11 N HA 0.121 4.862 4.740 0.001 0.000 0.255 11 N C 0.668 176.190 175.510 0.020 0.000 1.110 11 N CA 0.032 53.093 53.050 0.019 0.000 0.949 11 N CB 0.949 39.445 38.487 0.015 0.000 1.110 11 N HN 0.525 nan 8.380 nan 0.000 0.490 12 L N 1.816 123.054 121.223 0.024 0.000 2.209 12 L HA -0.056 4.285 4.340 0.001 0.000 0.207 12 L C 1.884 178.765 176.870 0.019 0.000 1.094 12 L CA 0.395 55.249 54.840 0.022 0.000 0.790 12 L CB -0.238 41.837 42.059 0.027 0.000 0.932 12 L HN 0.496 nan 8.230 nan 0.000 0.447 13 S N 0.237 115.949 115.700 0.020 0.000 2.413 13 S HA -0.231 4.239 4.470 0.001 0.000 0.237 13 S C 1.225 175.832 174.600 0.012 0.000 1.044 13 S CA 1.678 59.887 58.200 0.016 0.000 1.024 13 S CB -0.385 62.825 63.200 0.017 0.000 0.829 13 S HN 0.480 nan 8.310 nan 0.000 0.475 14 D N 0.279 120.686 120.400 0.011 0.000 2.371 14 D HA 0.041 4.682 4.640 0.001 0.000 0.221 14 D C 1.420 177.725 176.300 0.008 0.000 0.986 14 D CA 0.934 54.939 54.000 0.009 0.000 0.899 14 D CB -0.089 40.716 40.800 0.008 0.000 0.902 14 D HN 0.469 nan 8.370 nan 0.000 0.530 15 T N -2.080 112.479 114.554 0.009 0.000 3.168 15 T HA 0.102 4.453 4.350 0.001 0.000 0.261 15 T C 0.825 175.529 174.700 0.007 0.000 0.931 15 T CA 0.188 62.292 62.100 0.008 0.000 0.949 15 T CB 1.030 69.904 68.868 0.009 0.000 1.229 15 T HN 0.222 nan 8.240 nan 0.000 0.504 16 T N -0.466 114.093 114.554 0.009 0.000 2.841 16 T HA 0.512 4.863 4.350 0.001 0.000 0.296 16 T C -0.122 174.583 174.700 0.008 0.000 1.166 16 T CA -0.740 61.364 62.100 0.007 0.000 1.007 16 T CB 2.392 71.264 68.868 0.007 0.000 1.253 16 T HN -0.077 nan 8.240 nan 0.000 0.511 17 E N -0.054 120.149 120.200 0.005 0.000 2.371 17 E HA 0.081 4.431 4.350 0.001 0.000 0.194 17 E C 0.291 176.894 176.600 0.005 0.000 1.012 17 E CA 0.152 56.554 56.400 0.004 0.000 0.860 17 E CB 0.203 29.903 29.700 -0.000 0.000 0.811 17 E HN 0.440 nan 8.360 nan 0.000 0.502 18 K N 0.824 121.228 120.400 0.006 0.000 2.380 18 K HA 0.118 4.439 4.320 0.001 0.000 0.267 18 K C -0.369 176.240 176.600 0.014 0.000 0.990 18 K CA 0.197 56.488 56.287 0.006 0.000 0.946 18 K CB 0.565 33.069 32.500 0.006 0.000 0.937 18 K HN -0.136 nan 8.250 nan 0.000 0.491 19 I N 2.000 122.579 120.570 0.015 0.000 2.689 19 I HA 0.348 4.519 4.170 0.001 0.000 0.299 19 I C -0.689 175.451 176.117 0.039 0.000 1.059 19 I CA -0.570 60.747 61.300 0.028 0.000 1.055 19 I CB 1.886 39.899 38.000 0.022 0.000 1.243 19 I HN 0.424 nan 8.210 nan 0.000 0.425 20 I N 4.802 125.409 120.570 0.061 0.000 2.362 20 I HA 0.637 4.808 4.170 0.001 0.000 0.289 20 I C -0.257 175.928 176.117 0.115 0.000 0.994 20 I CA -0.657 60.694 61.300 0.084 0.000 1.158 20 I CB 1.530 39.587 38.000 0.095 0.000 1.315 20 I HN 0.594 nan 8.210 nan 0.000 0.451 21 A N 5.043 127.949 122.820 0.143 0.000 2.303 21 A HA 0.594 4.914 4.320 0.001 0.000 0.320 21 A C -0.509 177.273 177.584 0.331 0.000 1.192 21 A CA -0.480 51.678 52.037 0.203 0.000 0.821 21 A CB 1.099 20.230 19.000 0.218 0.000 1.188 21 A HN 0.698 nan 8.150 nan 0.000 0.492 22 E N 1.934 122.309 120.200 0.293 0.000 2.073 22 E HA 0.455 4.806 4.350 0.001 0.000 0.269 22 E C -1.711 175.098 176.600 0.349 0.000 0.917 22 E CA -0.198 56.400 56.400 0.330 0.000 0.757 22 E CB 0.167 30.001 29.700 0.223 0.000 1.111 22 E HN 0.492 nan 8.360 nan 0.000 0.410 23 Y N 4.087 124.567 120.300 0.299 0.000 2.359 23 Y HA 0.304 4.855 4.550 0.001 0.000 0.334 23 Y C 0.239 176.305 175.900 0.277 0.000 1.058 23 Y CA -0.416 57.883 58.100 0.332 0.000 1.244 23 Y CB 0.536 39.313 38.460 0.529 0.000 1.187 23 Y HN 0.452 nan 8.280 nan 0.000 0.510 24 I N 4.333 125.042 120.570 0.233 0.000 2.441 24 I HA 0.393 4.564 4.170 0.001 0.000 0.295 24 I C -0.673 175.583 176.117 0.231 0.000 0.994 24 I CA -0.690 60.620 61.300 0.017 0.000 1.144 24 I CB 1.217 39.043 38.000 -0.291 0.000 1.314 24 I HN 0.750 nan 8.210 nan 0.000 0.445 25 W N 5.461 126.690 121.300 -0.119 0.000 3.039 25 W HA 0.802 5.463 4.660 0.001 0.000 0.354 25 W C -2.098 174.282 176.519 -0.231 0.000 1.206 25 W CA -1.009 56.242 57.345 -0.157 0.000 1.134 25 W CB 0.459 29.829 29.460 -0.150 0.000 1.493 25 W HN 0.066 nan 8.180 nan 0.000 0.591 26 I N 2.438 122.981 120.570 -0.046 0.000 2.377 26 I HA 0.588 4.758 4.170 0.001 0.000 0.293 26 I C 0.860 176.951 176.117 -0.045 0.000 0.987 26 I CA -0.675 60.468 61.300 -0.261 0.000 1.185 26 I CB 1.291 39.006 38.000 -0.475 0.000 1.341 26 I HN 0.736 nan 8.210 nan 0.000 0.455 27 G N 2.959 111.688 108.800 -0.118 0.000 2.525 27 G HA2 0.339 4.299 3.960 0.001 0.000 0.287 27 G HA3 0.339 4.299 3.960 0.001 0.000 0.287 27 G C 1.052 175.975 174.900 0.037 0.000 1.350 27 G CA -0.054 45.050 45.100 0.008 0.000 1.039 27 G HN 0.787 nan 8.290 nan 0.000 0.513 28 G N -0.632 108.206 108.800 0.063 0.000 2.462 28 G HA2 -0.175 3.785 3.960 0.001 0.000 0.220 28 G HA3 -0.175 3.785 3.960 0.001 0.000 0.220 28 G C 1.914 176.832 174.900 0.030 0.000 1.121 28 G CA 1.885 47.015 45.100 0.051 0.000 0.758 28 G HN 1.020 nan 8.290 nan 0.000 0.559 29 S N -0.829 114.885 115.700 0.023 0.000 2.558 29 S HA 0.355 4.826 4.470 0.001 0.000 0.217 29 S C 1.962 176.583 174.600 0.035 0.000 0.975 29 S CA 0.959 59.176 58.200 0.028 0.000 0.912 29 S CB -0.044 63.174 63.200 0.030 0.000 0.776 29 S HN 1.521 nan 8.310 nan 0.000 0.526 30 G N 0.764 109.576 108.800 0.021 0.000 2.184 30 G HA2 -0.233 3.728 3.960 0.001 0.000 0.264 30 G HA3 -0.233 3.728 3.960 0.001 0.000 0.264 30 G C 0.583 175.535 174.900 0.087 0.000 0.975 30 G CA 0.692 45.811 45.100 0.031 0.000 0.642 30 G HN 0.482 nan 8.290 nan 0.000 0.536 31 M N 0.964 120.614 119.600 0.083 0.000 2.268 31 M HA 0.217 4.697 4.480 0.001 0.000 0.355 31 M C -0.237 176.135 176.300 0.120 0.000 0.938 31 M CA 0.318 55.717 55.300 0.164 0.000 1.025 31 M CB 0.498 33.178 32.600 0.133 0.000 1.773 31 M HN 0.442 nan 8.290 nan 0.000 0.613 32 D N 1.594 122.006 120.400 0.020 0.000 2.349 32 D HA 0.363 5.004 4.640 0.001 0.000 0.232 32 D C -0.441 175.786 176.300 -0.123 0.000 1.071 32 D CA -0.273 53.714 54.000 -0.022 0.000 0.832 32 D CB 1.654 42.429 40.800 -0.041 0.000 1.086 32 D HN 0.139 nan 8.370 nan 0.000 0.504 33 L N 2.130 123.306 121.223 -0.079 0.000 2.397 33 L HA 0.358 4.698 4.340 0.001 0.000 0.271 33 L C 0.849 177.527 176.870 -0.320 0.000 1.148 33 L CA -0.335 54.407 54.840 -0.163 0.000 0.825 33 L CB 0.593 42.694 42.059 0.070 0.000 1.117 33 L HN 0.186 nan 8.230 nan 0.000 0.456 34 R N 1.768 121.860 120.500 -0.680 0.000 2.725 34 R HA 0.692 5.033 4.340 0.001 0.000 0.277 34 R C -1.143 174.464 176.300 -1.156 0.000 0.987 34 R CA -0.746 54.753 56.100 -1.001 0.000 0.901 34 R CB 2.148 31.495 30.300 -1.589 0.000 1.207 34 R HN 0.733 nan 8.270 nan 0.000 0.463 35 S N 0.331 115.611 115.700 -0.700 0.000 2.537 35 S HA 0.690 5.160 4.470 0.001 0.000 0.270 35 S C -1.056 173.543 174.600 -0.001 0.000 1.142 35 S CA -0.992 57.043 58.200 -0.274 0.000 0.870 35 S CB 2.577 65.780 63.200 0.006 0.000 1.112 35 S HN 0.656 nan 8.310 nan 0.000 0.466 36 K N 0.382 120.939 120.400 0.262 0.000 2.495 36 K HA 0.916 5.237 4.320 0.001 0.000 0.268 36 K C -1.106 175.739 176.600 0.408 0.000 1.008 36 K CA -1.216 55.227 56.287 0.260 0.000 0.882 36 K CB 1.858 34.459 32.500 0.168 0.000 1.443 36 K HN 0.941 nan 8.250 nan 0.000 0.447 37 A N 1.187 124.235 122.820 0.379 0.000 2.374 37 A HA 0.756 5.076 4.320 0.001 0.000 0.317 37 A C -1.042 176.752 177.584 0.349 0.000 1.094 37 A CA -1.013 51.248 52.037 0.374 0.000 0.765 37 A CB 1.122 20.267 19.000 0.241 0.000 1.268 37 A HN 0.878 nan 8.150 nan 0.000 0.438 38 R N 0.250 120.846 120.500 0.159 0.000 2.837 38 R HA 0.737 5.078 4.340 0.001 0.000 0.271 38 R C -1.306 174.970 176.300 -0.040 0.000 0.993 38 R CA -0.515 55.541 56.100 -0.074 0.000 0.931 38 R CB 1.275 31.184 30.300 -0.652 0.000 1.206 38 R HN 0.454 nan 8.270 nan 0.000 0.474 39 T N 2.953 117.475 114.554 -0.054 0.000 2.856 39 T HA 0.411 4.762 4.350 0.001 0.000 0.292 39 T C 0.087 174.748 174.700 -0.065 0.000 0.980 39 T CA -0.524 61.558 62.100 -0.030 0.000 1.091 39 T CB 0.639 69.499 68.868 -0.013 0.000 0.936 39 T HN 0.294 nan 8.240 nan 0.000 0.503 40 L N 3.973 125.175 121.223 -0.035 0.000 2.341 40 L HA 0.393 4.734 4.340 0.001 0.000 0.267 40 L C -1.719 175.137 176.870 -0.024 0.000 1.009 40 L CA -2.683 52.133 54.840 -0.041 0.000 0.819 40 L CB 2.264 44.309 42.059 -0.024 0.000 1.323 40 L HN 0.351 nan 8.230 nan 0.000 0.425 41 P HA 0.031 nan 4.420 nan 0.000 0.222 41 P C 0.281 177.573 177.300 -0.013 0.000 1.153 41 P CA 0.460 63.548 63.100 -0.020 0.000 0.798 41 P CB 0.408 32.094 31.700 -0.023 0.000 0.796 42 G N -1.531 107.261 108.800 -0.012 0.000 2.649 42 G HA2 0.504 4.465 3.960 0.001 0.000 0.290 42 G HA3 0.504 4.465 3.960 0.001 0.000 0.290 42 G C -3.269 171.626 174.900 -0.008 0.000 1.426 42 G CA -1.336 43.759 45.100 -0.009 0.000 0.794 42 G HN -0.327 nan 8.290 nan 0.000 0.483 43 P HA 0.360 nan 4.420 nan 0.000 0.266 43 P C -0.583 176.707 177.300 -0.017 0.000 1.193 43 P CA -0.169 62.926 63.100 -0.009 0.000 0.770 43 P CB 1.095 32.788 31.700 -0.011 0.000 0.836 44 V N 1.913 121.814 119.914 -0.021 0.000 2.760 44 V HA 0.314 4.434 4.120 0.001 0.000 0.309 44 V C 0.697 176.765 176.094 -0.043 0.000 1.077 44 V CA -0.333 61.949 62.300 -0.031 0.000 0.910 44 V CB 2.035 33.840 31.823 -0.030 0.000 1.008 44 V HN 0.646 nan 8.190 nan 0.000 0.424 45 T N -0.687 113.838 114.554 -0.049 0.000 2.975 45 T HA 0.171 4.522 4.350 0.001 0.000 0.257 45 T C 0.077 174.733 174.700 -0.073 0.000 1.003 45 T CA 0.020 62.082 62.100 -0.064 0.000 0.932 45 T CB 0.260 69.093 68.868 -0.059 0.000 1.087 45 T HN 0.634 nan 8.240 nan 0.000 0.512 46 D N 1.744 122.108 120.400 -0.061 0.000 2.344 46 D HA 0.397 5.038 4.640 0.001 0.000 0.239 46 D C -1.879 174.384 176.300 -0.061 0.000 1.064 46 D CA -2.493 51.470 54.000 -0.061 0.000 0.829 46 D CB 2.097 42.869 40.800 -0.047 0.000 1.129 46 D HN -0.239 nan 8.370 nan 0.000 0.506 47 P HA -0.198 nan 4.420 nan 0.000 0.216 47 P C 0.977 178.250 177.300 -0.043 0.000 1.154 47 P CA 1.276 64.339 63.100 -0.062 0.000 0.865 47 P CB 0.032 31.700 31.700 -0.054 0.000 0.789 48 S N -1.477 114.199 115.700 -0.040 0.000 2.555 48 S HA 0.007 4.477 4.470 0.001 0.000 0.230 48 S C 1.413 175.988 174.600 -0.042 0.000 0.978 48 S CA 0.616 58.791 58.200 -0.043 0.000 0.934 48 S CB -0.662 62.514 63.200 -0.041 0.000 0.766 48 S HN 0.239 nan 8.310 nan 0.000 0.533 49 K N 0.451 120.829 120.400 -0.038 0.000 2.374 49 K HA 0.347 4.667 4.320 0.001 0.000 0.196 49 K C -0.200 176.384 176.600 -0.027 0.000 1.023 49 K CA -0.077 56.190 56.287 -0.034 0.000 1.103 49 K CB 0.130 32.610 32.500 -0.033 0.000 0.848 49 K HN 0.368 nan 8.250 nan 0.000 0.528 50 L N 3.317 124.527 121.223 -0.022 0.000 2.312 50 L HA 0.269 4.610 4.340 0.001 0.000 0.281 50 L C -2.005 174.882 176.870 0.029 0.000 1.070 50 L CA -2.190 52.654 54.840 0.006 0.000 0.805 50 L CB 0.684 42.742 42.059 -0.002 0.000 1.174 50 L HN -0.063 nan 8.230 nan 0.000 0.434 51 P HA 0.128 nan 4.420 nan 0.000 0.271 51 P C -0.926 176.449 177.300 0.126 0.000 1.218 51 P CA -0.382 62.734 63.100 0.027 0.000 0.780 51 P CB 0.810 32.486 31.700 -0.040 0.000 0.901 52 K N 0.772 121.233 120.400 0.103 0.000 2.149 52 K HA 0.324 4.645 4.320 0.001 0.000 0.245 52 K C -0.282 176.491 176.600 0.289 0.000 1.024 52 K CA 0.131 56.545 56.287 0.211 0.000 0.899 52 K CB 0.366 32.931 32.500 0.109 0.000 1.038 52 K HN 0.477 nan 8.250 nan 0.000 0.496 53 W N 0.505 121.860 121.300 0.091 0.000 2.961 53 W HA 0.289 4.949 4.660 0.001 0.000 0.368 53 W C -1.509 174.985 176.519 -0.042 0.000 1.213 53 W CA -0.716 56.600 57.345 -0.048 0.000 1.173 53 W CB 0.932 30.227 29.460 -0.274 0.000 1.487 53 W HN 0.783 nan 8.180 nan 0.000 0.585 54 N N 0.914 119.512 118.700 -0.170 0.000 2.647 54 N HA 0.601 5.341 4.740 0.001 0.000 0.266 54 N C -1.670 173.489 175.510 -0.584 0.000 1.373 54 N CA -0.391 52.448 53.050 -0.351 0.000 0.807 54 N CB 3.071 41.418 38.487 -0.233 0.000 1.513 54 N HN 0.442 nan 8.380 nan 0.000 0.505 55 Y N -2.521 117.441 120.300 -0.564 0.000 2.705 55 Y HA 0.438 4.989 4.550 0.001 0.000 0.332 55 Y C -1.369 174.347 175.900 -0.307 0.000 1.221 55 Y CA -1.177 56.605 58.100 -0.529 0.000 1.059 55 Y CB 0.598 38.614 38.460 -0.739 0.000 1.298 55 Y HN 0.400 nan 8.280 nan 0.000 0.459 56 D N 0.927 121.353 120.400 0.043 0.000 2.470 56 D HA 0.193 4.834 4.640 0.001 0.000 0.226 56 D C 1.231 177.600 176.300 0.115 0.000 1.196 56 D CA 0.615 54.617 54.000 0.003 0.000 0.979 56 D CB 0.763 41.587 40.800 0.041 0.000 1.059 56 D HN 0.932 nan 8.370 nan 0.000 0.515 57 G N 2.166 110.882 108.800 -0.139 0.000 2.479 57 G HA2 -0.289 3.671 3.960 0.001 0.000 0.220 57 G HA3 -0.289 3.671 3.960 0.001 0.000 0.220 57 G C 1.506 176.441 174.900 0.059 0.000 1.115 57 G CA 1.019 46.117 45.100 -0.002 0.000 0.757 57 G HN 0.542 nan 8.290 nan 0.000 0.560 58 S N 0.023 115.730 115.700 0.012 0.000 2.442 58 S HA -0.002 4.469 4.470 0.001 0.000 0.236 58 S C 2.073 176.702 174.600 0.048 0.000 1.007 58 S CA 1.599 59.809 58.200 0.018 0.000 0.965 58 S CB -0.179 63.019 63.200 -0.004 0.000 0.773 58 S HN 0.133 nan 8.310 nan 0.000 0.504 59 S N 0.896 116.647 115.700 0.084 0.000 2.556 59 S HA 0.151 4.622 4.470 0.001 0.000 0.216 59 S C 1.163 175.826 174.600 0.105 0.000 0.970 59 S CA 0.522 58.773 58.200 0.085 0.000 0.912 59 S CB 0.371 63.619 63.200 0.080 0.000 0.790 59 S HN 0.905 nan 8.310 nan 0.000 0.504 60 T N -2.323 112.320 114.554 0.148 0.000 3.170 60 T HA 0.432 4.783 4.350 0.001 0.000 0.288 60 T C 1.096 175.865 174.700 0.114 0.000 0.992 60 T CA 0.308 62.498 62.100 0.150 0.000 0.909 60 T CB 0.395 69.429 68.868 0.276 0.000 1.133 60 T HN 0.324 nan 8.240 nan 0.000 0.530 61 G N 1.751 110.602 108.800 0.084 0.000 2.295 61 G HA2 -0.272 3.688 3.960 0.001 0.000 0.287 61 G HA3 -0.272 3.688 3.960 0.001 0.000 0.287 61 G C 0.276 175.207 174.900 0.052 0.000 1.055 61 G CA 0.601 45.734 45.100 0.055 0.000 0.922 61 G HN 0.604 nan 8.290 nan 0.000 0.503 62 Q N -1.426 118.410 119.800 0.061 0.000 2.179 62 Q HA 0.593 4.934 4.340 0.001 0.000 0.244 62 Q C 0.803 176.793 176.000 -0.018 0.000 0.808 62 Q CA 0.698 56.523 55.803 0.036 0.000 0.955 62 Q CB 1.267 30.061 28.738 0.093 0.000 1.141 62 Q HN 1.156 nan 8.270 nan 0.000 0.485 63 A N 1.309 124.117 122.820 -0.021 0.000 2.612 63 A HA 0.672 4.992 4.320 0.001 0.000 0.293 63 A C -2.847 174.718 177.584 -0.032 0.000 1.075 63 A CA -1.281 50.727 52.037 -0.049 0.000 0.680 63 A CB 1.078 20.019 19.000 -0.098 0.000 1.279 63 A HN -0.147 nan 8.150 nan 0.000 0.411 64 P HA 0.286 nan 4.420 nan 0.000 0.276 64 P C 1.012 178.295 177.300 -0.030 0.000 1.252 64 P CA 0.352 63.437 63.100 -0.026 0.000 0.802 64 P CB 0.869 32.554 31.700 -0.025 0.000 1.035 65 G N 1.372 110.160 108.800 -0.021 0.000 2.422 65 G HA2 -0.236 3.725 3.960 0.001 0.000 0.218 65 G HA3 -0.236 3.725 3.960 0.001 0.000 0.218 65 G C 0.906 175.791 174.900 -0.026 0.000 1.146 65 G CA 0.648 45.735 45.100 -0.020 0.000 0.769 65 G HN 0.522 nan 8.290 nan 0.000 0.547 66 E N -0.099 120.086 120.200 -0.025 0.000 2.371 66 E HA 0.101 4.451 4.350 0.001 0.000 0.194 66 E C 0.508 177.089 176.600 -0.033 0.000 1.012 66 E CA 0.717 57.102 56.400 -0.025 0.000 0.860 66 E CB 0.264 29.952 29.700 -0.020 0.000 0.811 66 E HN 0.337 nan 8.360 nan 0.000 0.502 67 D N -0.357 120.018 120.400 -0.041 0.000 2.861 67 D HA 0.091 4.731 4.640 0.001 0.000 0.357 67 D C 0.451 176.707 176.300 -0.073 0.000 1.250 67 D CA -0.005 53.964 54.000 -0.052 0.000 0.802 67 D CB 0.006 40.778 40.800 -0.047 0.000 1.141 67 D HN -0.018 nan 8.370 nan 0.000 0.489 68 S N -0.327 115.327 115.700 -0.078 0.000 2.489 68 S HA 0.030 4.500 4.470 0.001 0.000 0.228 68 S C 0.747 175.246 174.600 -0.169 0.000 0.995 68 S CA 0.065 58.205 58.200 -0.100 0.000 0.934 68 S CB -0.118 63.037 63.200 -0.074 0.000 0.771 68 S HN 0.286 nan 8.310 nan 0.000 0.522 69 E N 1.172 121.270 120.200 -0.170 0.000 2.344 69 E HA 0.411 4.761 4.350 0.001 0.000 0.270 69 E C -1.183 175.229 176.600 -0.313 0.000 1.021 69 E CA -0.261 55.996 56.400 -0.239 0.000 0.887 69 E CB 1.371 30.974 29.700 -0.163 0.000 0.997 69 E HN 0.147 nan 8.360 nan 0.000 0.429 70 V N 4.641 124.237 119.914 -0.530 0.000 2.735 70 V HA 0.345 4.466 4.120 0.001 0.000 0.310 70 V C -0.259 175.515 176.094 -0.533 0.000 1.061 70 V CA -0.926 61.023 62.300 -0.586 0.000 0.913 70 V CB 1.838 33.135 31.823 -0.875 0.000 1.005 70 V HN 0.529 nan 8.190 nan 0.000 0.428 71 I N 4.465 124.881 120.570 -0.257 0.000 2.437 71 I HA 0.496 4.667 4.170 0.001 0.000 0.298 71 I C -0.369 175.783 176.117 0.058 0.000 0.984 71 I CA -0.509 60.760 61.300 -0.052 0.000 1.214 71 I CB 1.602 39.668 38.000 0.109 0.000 1.365 71 I HN 0.396 nan 8.210 nan 0.000 0.469 72 L N 5.883 127.226 121.223 0.200 0.000 2.313 72 L HA 0.380 4.720 4.340 0.001 0.000 0.283 72 L C -1.080 176.130 176.870 0.567 0.000 1.013 72 L CA -0.735 54.296 54.840 0.319 0.000 0.816 72 L CB 1.088 43.336 42.059 0.315 0.000 1.236 72 L HN 0.314 nan 8.230 nan 0.000 0.419 73 Y N 3.321 123.788 120.300 0.279 0.000 2.342 73 Y HA 0.384 4.935 4.550 0.001 0.000 0.338 73 Y C -2.135 173.876 175.900 0.185 0.000 0.965 73 Y CA -3.692 54.543 58.100 0.225 0.000 1.159 73 Y CB 0.934 39.542 38.460 0.247 0.000 1.157 73 Y HN 0.350 nan 8.280 nan 0.000 0.486 74 P HA 0.093 nan 4.420 nan 0.000 0.267 74 P C 0.156 177.520 177.300 0.107 0.000 1.205 74 P CA 0.178 63.336 63.100 0.096 0.000 0.765 74 P CB 1.001 32.699 31.700 -0.004 0.000 0.828 75 Q N 1.348 121.204 119.800 0.094 0.000 2.404 75 Q HA 0.366 4.707 4.340 0.001 0.000 0.262 75 Q C 0.201 176.222 176.000 0.035 0.000 0.846 75 Q CA 0.430 56.291 55.803 0.096 0.000 0.978 75 Q CB 0.933 29.763 28.738 0.154 0.000 1.156 75 Q HN 0.499 nan 8.270 nan 0.000 0.548 76 A N 0.768 123.593 122.820 0.007 0.000 2.520 76 A HA 0.714 5.035 4.320 0.001 0.000 0.298 76 A C -1.148 176.288 177.584 -0.247 0.000 1.051 76 A CA -0.528 51.430 52.037 -0.133 0.000 0.690 76 A CB 1.248 20.210 19.000 -0.064 0.000 1.281 76 A HN 0.120 nan 8.150 nan 0.000 0.402 77 I N 1.399 121.696 120.570 -0.454 0.000 2.460 77 I HA 0.632 4.803 4.170 0.001 0.000 0.298 77 I C -1.176 174.490 176.117 -0.752 0.000 0.989 77 I CA -0.397 60.674 61.300 -0.382 0.000 1.173 77 I CB 1.554 39.417 38.000 -0.229 0.000 1.338 77 I HN 0.627 nan 8.210 nan 0.000 0.456 78 F N 3.320 123.253 119.950 -0.029 0.000 2.613 78 F HA 0.441 4.968 4.527 0.001 0.000 0.310 78 F C -0.201 175.587 175.800 -0.021 0.000 1.085 78 F CA -1.056 56.925 58.000 -0.031 0.000 0.945 78 F CB 1.397 40.388 39.000 -0.014 0.000 1.298 78 F HN 0.174 nan 8.300 nan 0.000 0.455 79 K N 0.829 121.314 120.400 0.141 0.000 2.326 79 K HA 0.124 4.445 4.320 0.001 0.000 0.275 79 K C -0.738 175.988 176.600 0.209 0.000 1.018 79 K CA -0.432 55.907 56.287 0.088 0.000 0.962 79 K CB 0.420 32.837 32.500 -0.140 0.000 0.953 79 K HN 0.435 nan 8.250 nan 0.000 0.475 80 D N 4.035 124.570 120.400 0.225 0.000 2.325 80 D HA 0.055 4.695 4.640 0.001 0.000 0.251 80 D C -1.645 174.742 176.300 0.145 0.000 1.196 80 D CA -2.321 51.804 54.000 0.209 0.000 0.866 80 D CB 1.171 42.105 40.800 0.223 0.000 1.101 80 D HN 0.235 nan 8.370 nan 0.000 0.476 81 P HA -0.021 nan 4.420 nan 0.000 0.231 81 P C 1.139 178.106 177.300 -0.554 0.000 1.168 81 P CA 0.463 63.275 63.100 -0.480 0.000 0.779 81 P CB 0.111 31.443 31.700 -0.614 0.000 0.844 82 F N 0.817 120.749 119.950 -0.030 0.000 2.123 82 F HA 0.133 4.660 4.527 0.001 0.000 0.289 82 F C 2.738 178.526 175.800 -0.021 0.000 1.099 82 F CA 0.830 58.811 58.000 -0.032 0.000 1.234 82 F CB -0.864 38.139 39.000 0.006 0.000 1.034 82 F HN -0.305 nan 8.300 nan 0.000 0.479 83 R N 0.124 120.749 120.500 0.209 0.000 2.236 83 R HA 0.084 4.425 4.340 0.001 0.000 0.208 83 R C 0.650 176.998 176.300 0.080 0.000 1.036 83 R CA 0.187 56.367 56.100 0.133 0.000 1.001 83 R CB -0.138 30.250 30.300 0.147 0.000 0.896 83 R HN 0.208 nan 8.270 nan 0.000 0.464 84 R N -1.777 118.758 120.500 0.060 0.000 3.724 84 R HA -0.291 4.050 4.340 0.001 0.000 0.526 84 R C 0.972 177.348 176.300 0.127 0.000 0.241 84 R CA 0.938 57.078 56.100 0.067 0.000 1.638 84 R CB -1.469 28.803 30.300 -0.046 0.000 0.980 84 R HN 0.455 nan 8.270 nan 0.000 0.575 85 G N -0.307 108.568 108.800 0.125 0.000 2.672 85 G HA2 -0.410 3.551 3.960 0.001 0.000 0.324 85 G HA3 -0.410 3.551 3.960 0.001 0.000 0.324 85 G C 0.278 175.238 174.900 0.099 0.000 1.286 85 G CA 0.844 46.003 45.100 0.099 0.000 1.004 85 G HN 0.665 nan 8.290 nan 0.000 0.548 86 N N 2.377 121.117 118.700 0.066 0.000 2.270 86 N HA 0.068 4.809 4.740 0.001 0.000 0.198 86 N C 0.413 175.958 175.510 0.057 0.000 1.117 86 N CA 0.092 53.171 53.050 0.048 0.000 0.845 86 N CB -0.126 38.377 38.487 0.026 0.000 0.980 86 N HN 0.486 nan 8.380 nan 0.000 0.486 87 N N 1.447 120.197 118.700 0.084 0.000 2.503 87 N HA 0.240 4.981 4.740 0.001 0.000 0.267 87 N C 0.338 175.913 175.510 0.109 0.000 1.214 87 N CA 0.086 53.192 53.050 0.094 0.000 0.959 87 N CB 1.532 40.084 38.487 0.109 0.000 1.142 87 N HN 0.172 nan 8.380 nan 0.000 0.455 88 I N -2.400 118.234 120.570 0.107 0.000 2.828 88 I HA 0.517 4.687 4.170 0.001 0.000 0.302 88 I C -1.015 175.175 176.117 0.123 0.000 1.101 88 I CA -1.089 60.270 61.300 0.099 0.000 1.031 88 I CB 1.654 39.679 38.000 0.041 0.000 1.231 88 I HN 0.130 nan 8.210 nan 0.000 0.427 89 L N 4.492 125.800 121.223 0.142 0.000 2.322 89 L HA 0.707 5.048 4.340 0.001 0.000 0.279 89 L C -0.730 176.196 176.870 0.094 0.000 1.036 89 L CA -1.103 53.813 54.840 0.127 0.000 0.807 89 L CB 1.926 44.080 42.059 0.159 0.000 1.226 89 L HN 0.403 nan 8.230 nan 0.000 0.433 90 V N 3.412 123.328 119.914 0.002 0.000 2.447 90 V HA 0.306 4.427 4.120 0.001 0.000 0.292 90 V C -0.068 176.017 176.094 -0.015 0.000 1.021 90 V CA -0.424 61.821 62.300 -0.092 0.000 0.850 90 V CB 1.616 33.185 31.823 -0.423 0.000 1.005 90 V HN 0.683 nan 8.190 nan 0.000 0.426 91 M N 5.073 124.734 119.600 0.101 0.000 2.235 91 M HA 0.545 5.025 4.480 0.001 0.000 0.351 91 M C -0.477 175.909 176.300 0.142 0.000 1.178 91 M CA 0.429 55.820 55.300 0.151 0.000 1.143 91 M CB 0.597 33.363 32.600 0.276 0.000 1.530 91 M HN 0.723 nan 8.290 nan 0.000 0.461 92 C N 2.375 121.779 119.300 0.174 0.000 2.913 92 C HA 0.765 5.226 4.460 0.001 0.000 0.322 92 C C -0.737 174.356 174.990 0.171 0.000 1.292 92 C CA -0.696 58.448 59.018 0.210 0.000 1.649 92 C CB 2.358 30.273 27.740 0.291 0.000 2.139 92 C HN 0.817 nan 8.230 nan 0.000 0.475 93 D N -0.308 120.194 120.400 0.170 0.000 2.738 93 D HA 0.566 5.207 4.640 0.001 0.000 0.237 93 D C -1.379 174.846 176.300 -0.125 0.000 1.123 93 D CA -0.061 53.960 54.000 0.035 0.000 0.856 93 D CB 1.722 42.657 40.800 0.225 0.000 1.552 93 D HN 0.610 nan 8.370 nan 0.000 0.480 94 C N 2.994 122.024 119.300 -0.451 0.000 2.379 94 C HA 0.674 5.134 4.460 0.001 0.000 0.323 94 C C -0.863 173.591 174.990 -0.893 0.000 1.262 94 C CA -0.550 58.183 59.018 -0.475 0.000 1.581 94 C CB -0.492 27.119 27.740 -0.215 0.000 2.221 94 C HN 0.481 nan 8.230 nan 0.000 0.497 95 Y N 0.282 120.371 120.300 -0.351 0.000 2.553 95 Y HA 0.512 5.063 4.550 0.001 0.000 0.347 95 Y C 0.833 176.577 175.900 -0.259 0.000 1.019 95 Y CA -0.698 57.177 58.100 -0.374 0.000 1.032 95 Y CB 1.423 39.523 38.460 -0.599 0.000 1.284 95 Y HN 0.696 nan 8.280 nan 0.000 0.466 96 T N -1.511 113.016 114.554 -0.044 0.000 2.748 96 T HA 0.142 4.493 4.350 0.001 0.000 0.304 96 T C -2.049 172.638 174.700 -0.022 0.000 1.041 96 T CA -1.345 60.719 62.100 -0.060 0.000 1.033 96 T CB 0.912 69.744 68.868 -0.059 0.000 0.995 96 T HN 0.392 nan 8.240 nan 0.000 0.536 97 P HA 0.145 nan 4.420 nan 0.000 0.226 97 P C 1.125 178.425 177.300 0.000 0.000 1.153 97 P CA 0.702 63.794 63.100 -0.014 0.000 0.777 97 P CB -0.263 31.418 31.700 -0.032 0.000 0.794 98 A N -0.429 122.385 122.820 -0.009 0.000 2.235 98 A HA 0.398 4.718 4.320 0.001 0.000 0.208 98 A C 1.664 179.247 177.584 -0.001 0.000 1.172 98 A CA 0.729 52.761 52.037 -0.007 0.000 0.786 98 A CB -1.441 17.550 19.000 -0.016 0.000 0.804 98 A HN 0.246 nan 8.150 nan 0.000 0.479 99 G N -0.596 108.209 108.800 0.009 0.000 2.143 99 G HA2 -0.201 3.759 3.960 0.001 0.000 0.248 99 G HA3 -0.201 3.759 3.960 0.001 0.000 0.248 99 G C -0.257 174.635 174.900 -0.013 0.000 0.991 99 G CA 0.238 45.333 45.100 -0.008 0.000 0.689 99 G HN 0.507 nan 8.290 nan 0.000 0.522 100 E N 1.216 121.418 120.200 0.003 0.000 2.259 100 E HA 0.335 4.686 4.350 0.001 0.000 0.281 100 E C -2.232 174.347 176.600 -0.034 0.000 1.027 100 E CA -1.865 54.509 56.400 -0.043 0.000 0.838 100 E CB 1.601 31.263 29.700 -0.063 0.000 1.066 100 E HN 0.276 nan 8.360 nan 0.000 0.401 101 P HA 0.130 nan 4.420 nan 0.000 0.276 101 P C 0.235 177.334 177.300 -0.336 0.000 1.235 101 P CA -0.248 62.555 63.100 -0.494 0.000 0.772 101 P CB 0.414 31.691 31.700 -0.705 0.000 0.871 102 I N 1.720 122.085 120.570 -0.342 0.000 2.882 102 I HA 0.237 4.408 4.170 0.001 0.000 0.286 102 I C -1.497 174.527 176.117 -0.156 0.000 1.139 102 I CA -2.283 58.895 61.300 -0.203 0.000 1.379 102 I CB -0.454 37.443 38.000 -0.172 0.000 1.410 102 I HN 0.108 nan 8.210 nan 0.000 0.594 103 P HA -0.142 nan 4.420 nan 0.000 0.218 103 P C 1.062 178.334 177.300 -0.046 0.000 1.146 103 P CA 1.603 64.669 63.100 -0.058 0.000 0.813 103 P CB -0.170 31.510 31.700 -0.035 0.000 0.778 104 T N -5.421 109.100 114.554 -0.054 0.000 3.107 104 T HA 0.029 4.380 4.350 0.001 0.000 0.249 104 T C 0.617 175.284 174.700 -0.056 0.000 1.096 104 T CA -0.355 61.725 62.100 -0.033 0.000 1.012 104 T CB -0.983 67.877 68.868 -0.014 0.000 0.977 104 T HN 0.111 nan 8.240 nan 0.000 0.527 105 N N 1.630 120.262 118.700 -0.113 0.000 2.402 105 N HA 0.097 4.837 4.740 0.001 0.000 0.252 105 N C 0.792 176.249 175.510 -0.087 0.000 1.118 105 N CA -0.475 52.479 53.050 -0.160 0.000 0.945 105 N CB 0.272 38.561 38.487 -0.330 0.000 1.147 105 N HN 0.014 nan 8.380 nan 0.000 0.495 106 K N 2.777 123.151 120.400 -0.044 0.000 2.358 106 K HA 0.013 4.333 4.320 0.001 0.000 0.200 106 K C 1.375 177.906 176.600 -0.116 0.000 1.030 106 K CA -0.058 56.235 56.287 0.011 0.000 1.097 106 K CB 0.412 32.992 32.500 0.133 0.000 0.862 106 K HN 0.562 nan 8.250 nan 0.000 0.534 107 R N 0.159 120.438 120.500 -0.370 0.000 2.073 107 R HA -0.104 4.236 4.340 0.001 0.000 0.229 107 R C 1.960 178.153 176.300 -0.178 0.000 1.120 107 R CA 1.073 56.785 56.100 -0.647 0.000 0.967 107 R CB -0.224 29.629 30.300 -0.745 0.000 0.862 107 R HN 0.129 nan 8.270 nan 0.000 0.436 108 Y N 1.017 121.215 120.300 -0.171 0.000 2.081 108 Y HA -0.300 4.250 4.550 0.001 0.000 0.280 108 Y C 2.381 178.272 175.900 -0.015 0.000 1.163 108 Y CA 2.399 60.473 58.100 -0.044 0.000 1.135 108 Y CB -0.183 38.254 38.460 -0.038 0.000 0.970 108 Y HN 0.107 nan 8.280 nan 0.000 0.498 109 S N 0.312 116.047 115.700 0.059 0.000 2.359 109 S HA -0.271 4.200 4.470 0.001 0.000 0.224 109 S C 2.192 176.748 174.600 -0.073 0.000 1.035 109 S CA 1.170 59.358 58.200 -0.020 0.000 1.018 109 S CB -0.874 62.350 63.200 0.039 0.000 0.876 109 S HN 0.636 nan 8.310 nan 0.000 0.448 110 A N 1.467 124.272 122.820 -0.026 0.000 1.969 110 A HA 0.214 4.535 4.320 0.001 0.000 0.218 110 A C 2.342 179.986 177.584 0.101 0.000 1.169 110 A CA 1.523 53.580 52.037 0.033 0.000 0.635 110 A CB -0.975 18.141 19.000 0.192 0.000 0.810 110 A HN 0.512 nan 8.150 nan 0.000 0.445 111 A N -0.160 122.686 122.820 0.043 0.000 1.902 111 A HA -0.142 4.179 4.320 0.001 0.000 0.217 111 A C 2.135 179.725 177.584 0.010 0.000 1.181 111 A CA 1.682 53.767 52.037 0.079 0.000 0.623 111 A CB -0.414 18.581 19.000 -0.008 0.000 0.818 111 A HN 0.440 nan 8.150 nan 0.000 0.443 112 K N -0.437 119.878 120.400 -0.141 0.000 2.044 112 K HA -0.135 4.185 4.320 0.001 0.000 0.210 112 K C 1.882 178.435 176.600 -0.078 0.000 1.049 112 K CA 1.715 57.918 56.287 -0.139 0.000 0.927 112 K CB -0.440 31.938 32.500 -0.204 0.000 0.713 112 K HN 0.574 nan 8.250 nan 0.000 0.443 113 I N -0.006 120.483 120.570 -0.135 0.000 2.286 113 I HA -0.248 3.923 4.170 0.001 0.000 0.248 113 I C 1.769 177.771 176.117 -0.191 0.000 1.115 113 I CA 1.250 62.423 61.300 -0.211 0.000 1.392 113 I CB -0.203 37.579 38.000 -0.363 0.000 1.065 113 I HN 0.029 nan 8.210 nan 0.000 0.418 114 F N 0.117 120.110 119.950 0.070 0.000 2.710 114 F HA -0.013 4.515 4.527 0.001 0.000 0.298 114 F C 2.520 178.366 175.800 0.077 0.000 1.137 114 F CA 0.485 58.546 58.000 0.102 0.000 1.444 114 F CB -0.478 38.598 39.000 0.127 0.000 1.111 114 F HN -0.081 nan 8.300 nan 0.000 0.580 115 S N -1.021 114.785 115.700 0.176 0.000 2.404 115 S HA -0.081 4.390 4.470 0.001 0.000 0.223 115 S C 1.052 175.701 174.600 0.081 0.000 1.040 115 S CA 0.360 58.626 58.200 0.111 0.000 0.957 115 S CB -0.375 62.862 63.200 0.061 0.000 0.826 115 S HN 0.274 nan 8.310 nan 0.000 0.491 116 S N 3.334 119.066 115.700 0.054 0.000 3.074 116 S HA -0.014 4.457 4.470 0.001 0.000 0.359 116 S C -1.818 172.821 174.600 0.064 0.000 1.207 116 S CA -0.860 57.366 58.200 0.044 0.000 1.061 116 S CB 0.477 63.690 63.200 0.022 0.000 0.769 116 S HN 0.067 nan 8.310 nan 0.000 0.512 117 P HA -0.090 nan 4.420 nan 0.000 0.223 117 P C 1.344 178.681 177.300 0.063 0.000 1.151 117 P CA 0.853 63.989 63.100 0.060 0.000 0.787 117 P CB 0.020 31.747 31.700 0.045 0.000 0.788 118 E N -0.348 119.888 120.200 0.060 0.000 2.358 118 E HA -0.033 4.318 4.350 0.001 0.000 0.195 118 E C 1.653 178.301 176.600 0.081 0.000 1.010 118 E CA 0.776 57.212 56.400 0.060 0.000 0.856 118 E CB -1.107 28.623 29.700 0.051 0.000 0.795 118 E HN 0.101 nan 8.360 nan 0.000 0.504 119 V N 1.992 121.966 119.914 0.100 0.000 2.300 119 V HA -0.080 4.041 4.120 0.001 0.000 0.241 119 V C 2.691 178.889 176.094 0.174 0.000 1.034 119 V CA 1.607 63.994 62.300 0.146 0.000 1.021 119 V CB -0.820 31.088 31.823 0.141 0.000 0.662 119 V HN 0.386 nan 8.190 nan 0.000 0.458 120 A N 0.343 123.263 122.820 0.167 0.000 1.927 120 A HA -0.280 4.041 4.320 0.001 0.000 0.220 120 A C 2.353 180.006 177.584 0.115 0.000 1.185 120 A CA 2.612 54.744 52.037 0.159 0.000 0.639 120 A CB -0.889 18.188 19.000 0.129 0.000 0.820 120 A HN 0.631 nan 8.150 nan 0.000 0.451 121 A N -1.171 121.700 122.820 0.085 0.000 1.969 121 A HA -0.098 4.223 4.320 0.001 0.000 0.218 121 A C 1.913 179.519 177.584 0.036 0.000 1.169 121 A CA 1.505 53.574 52.037 0.054 0.000 0.635 121 A CB -0.307 18.718 19.000 0.042 0.000 0.810 121 A HN 0.491 nan 8.150 nan 0.000 0.445 122 E N -0.517 119.714 120.200 0.051 0.000 2.358 122 E HA -0.057 4.294 4.350 0.001 0.000 0.195 122 E C -0.101 176.492 176.600 -0.012 0.000 1.010 122 E CA 0.240 56.651 56.400 0.018 0.000 0.856 122 E CB -0.130 29.600 29.700 0.050 0.000 0.795 122 E HN 0.672 nan 8.360 nan 0.000 0.504 123 E N 1.199 121.433 120.200 0.057 0.000 2.369 123 E HA -0.155 4.196 4.350 0.001 0.000 0.165 123 E C -2.414 174.212 176.600 0.043 0.000 1.622 123 E CA -0.268 56.178 56.400 0.077 0.000 0.660 123 E CB -0.284 29.433 29.700 0.028 0.000 1.085 123 E HN 0.085 nan 8.360 nan 0.000 0.346 124 P HA 0.174 nan 4.420 nan 0.000 0.277 124 P C -0.612 176.819 177.300 0.218 0.000 1.240 124 P CA -0.048 63.095 63.100 0.071 0.000 0.798 124 P CB 0.446 32.324 31.700 0.295 0.000 0.979 125 W N 1.743 122.833 121.300 -0.351 0.000 2.702 125 W HA 0.421 5.082 4.660 0.001 0.000 0.331 125 W C -0.914 175.372 176.519 -0.389 0.000 1.049 125 W CA -0.030 57.165 57.345 -0.249 0.000 1.230 125 W CB 0.951 30.300 29.460 -0.184 0.000 1.408 125 W HN 0.288 nan 8.180 nan 0.000 0.492 126 Y N 1.184 121.587 120.300 0.171 0.000 2.391 126 Y HA 0.634 5.184 4.550 0.001 0.000 0.341 126 Y C 0.688 176.563 175.900 -0.042 0.000 0.965 126 Y CA -1.338 56.819 58.100 0.095 0.000 1.067 126 Y CB 2.139 40.649 38.460 0.084 0.000 1.199 126 Y HN 0.485 nan 8.280 nan 0.000 0.450 127 G N 3.205 112.049 108.800 0.073 0.000 2.502 127 G HA2 0.552 4.513 3.960 0.001 0.000 0.311 127 G HA3 0.552 4.513 3.960 0.001 0.000 0.311 127 G C -1.468 173.430 174.900 -0.003 0.000 1.270 127 G CA -0.548 44.537 45.100 -0.025 0.000 0.948 127 G HN 0.613 nan 8.290 nan 0.000 0.487 128 I N -0.047 120.504 120.570 -0.032 0.000 2.441 128 I HA 0.592 4.763 4.170 0.001 0.000 0.295 128 I C -0.422 175.614 176.117 -0.135 0.000 0.994 128 I CA -0.913 60.341 61.300 -0.076 0.000 1.144 128 I CB 1.962 39.888 38.000 -0.123 0.000 1.314 128 I HN 0.411 nan 8.210 nan 0.000 0.445 129 E N 5.470 125.580 120.200 -0.149 0.000 2.028 129 E HA 0.218 4.568 4.350 0.001 0.000 0.266 129 E C -1.076 175.315 176.600 -0.348 0.000 0.962 129 E CA -0.570 55.704 56.400 -0.210 0.000 0.784 129 E CB 1.057 30.682 29.700 -0.126 0.000 1.114 129 E HN 0.505 nan 8.360 nan 0.000 0.414 130 Q N 3.213 122.682 119.800 -0.552 0.000 2.337 130 Q HA 0.095 4.435 4.340 0.001 0.000 0.255 130 Q C -0.878 174.900 176.000 -0.370 0.000 0.997 130 Q CA 0.166 55.617 55.803 -0.588 0.000 0.925 130 Q CB 0.537 28.637 28.738 -1.063 0.000 1.212 130 Q HN 0.343 nan 8.270 nan 0.000 0.436 131 E N 3.366 123.458 120.200 -0.180 0.000 2.242 131 E HA 0.474 4.825 4.350 0.001 0.000 0.275 131 E C -1.011 175.660 176.600 0.117 0.000 1.002 131 E CA -0.681 55.663 56.400 -0.093 0.000 0.841 131 E CB 1.098 30.699 29.700 -0.166 0.000 1.109 131 E HN 0.657 nan 8.360 nan 0.000 0.394 132 Y N -2.154 118.119 120.300 -0.045 0.000 2.705 132 Y HA 0.621 5.172 4.550 0.001 0.000 0.332 132 Y C -0.954 174.878 175.900 -0.112 0.000 1.221 132 Y CA -1.186 56.843 58.100 -0.120 0.000 1.059 132 Y CB 1.265 39.593 38.460 -0.220 0.000 1.298 132 Y HN 0.224 nan 8.280 nan 0.000 0.459 133 T N 2.418 116.936 114.554 -0.061 0.000 2.876 133 T HA 0.593 4.944 4.350 0.001 0.000 0.289 133 T C -0.973 173.679 174.700 -0.080 0.000 1.014 133 T CA -0.710 61.308 62.100 -0.137 0.000 0.986 133 T CB 1.550 70.286 68.868 -0.219 0.000 1.021 133 T HN 0.619 nan 8.240 nan 0.000 0.458 134 L N 3.077 124.261 121.223 -0.064 0.000 2.309 134 L HA 0.641 4.982 4.340 0.001 0.000 0.282 134 L C -0.679 176.087 176.870 -0.173 0.000 1.036 134 L CA -0.862 53.945 54.840 -0.055 0.000 0.806 134 L CB 1.026 43.115 42.059 0.050 0.000 1.220 134 L HN 0.366 nan 8.230 nan 0.000 0.429 135 L N 2.824 123.947 121.223 -0.166 0.000 2.401 135 L HA 0.426 4.767 4.340 0.001 0.000 0.266 135 L C -0.481 176.311 176.870 -0.131 0.000 0.991 135 L CA -0.799 53.922 54.840 -0.200 0.000 0.818 135 L CB 2.412 44.355 42.059 -0.192 0.000 1.321 135 L HN 0.589 nan 8.230 nan 0.000 0.413 136 Q N 2.416 122.148 119.800 -0.113 0.000 2.311 136 Q HA 0.108 4.449 4.340 0.001 0.000 0.272 136 Q C -0.235 175.731 176.000 -0.056 0.000 1.012 136 Q CA 0.101 55.865 55.803 -0.065 0.000 0.891 136 Q CB 1.186 29.904 28.738 -0.033 0.000 1.201 136 Q HN 0.285 nan 8.270 nan 0.000 0.391 137 K N 2.524 122.892 120.400 -0.053 0.000 2.485 137 K HA -0.188 4.133 4.320 0.001 0.000 0.277 137 K C -0.292 176.282 176.600 -0.044 0.000 0.990 137 K CA 0.467 56.723 56.287 -0.051 0.000 0.994 137 K CB 0.383 32.854 32.500 -0.049 0.000 0.906 137 K HN 0.673 nan 8.250 nan 0.000 0.488 138 D N 0.237 120.611 120.400 -0.043 0.000 3.164 138 D HA -0.242 4.399 4.640 0.001 0.000 0.194 138 D C 1.151 177.426 176.300 -0.042 0.000 1.437 138 D CA 2.614 56.590 54.000 -0.041 0.000 2.125 138 D CB -1.192 39.584 40.800 -0.040 0.000 1.321 138 D HN 0.811 nan 8.370 nan 0.000 0.465 139 T N -2.238 112.293 114.554 -0.039 0.000 3.014 139 T HA 0.046 4.396 4.350 0.001 0.000 0.263 139 T C 0.888 175.583 174.700 -0.008 0.000 1.078 139 T CA 1.360 63.434 62.100 -0.044 0.000 1.135 139 T CB 0.058 68.896 68.868 -0.050 0.000 0.895 139 T HN 0.205 nan 8.240 nan 0.000 0.480 140 N N 0.022 118.722 118.700 0.001 0.000 2.776 140 N HA -0.120 4.621 4.740 0.001 0.000 0.250 140 N C -0.864 174.678 175.510 0.054 0.000 1.112 140 N CA 0.695 53.743 53.050 -0.004 0.000 0.733 140 N CB -1.781 36.698 38.487 -0.013 0.000 1.097 140 N HN 0.775 nan 8.380 nan 0.000 0.558 141 W N 0.532 121.680 121.300 -0.253 0.000 2.570 141 W HA 0.408 5.069 4.660 0.001 0.000 0.337 141 W C -2.316 173.927 176.519 -0.459 0.000 1.067 141 W CA -1.927 55.204 57.345 -0.357 0.000 1.229 141 W CB 1.447 30.747 29.460 -0.268 0.000 1.355 141 W HN -0.137 nan 8.180 nan 0.000 0.555 142 P HA -0.057 nan 4.420 nan 0.000 0.265 142 P C 0.034 176.903 177.300 -0.720 0.000 1.193 142 P CA 0.282 62.689 63.100 -1.154 0.000 0.765 142 P CB 0.451 30.735 31.700 -2.359 0.000 0.823 143 L N 3.314 124.302 121.223 -0.391 0.000 2.601 143 L HA -0.028 4.313 4.340 0.001 0.000 0.277 143 L C 1.512 178.206 176.870 -0.292 0.000 1.219 143 L CA 1.641 56.357 54.840 -0.207 0.000 0.915 143 L CB -0.713 41.308 42.059 -0.063 0.000 1.160 143 L HN 0.852 nan 8.230 nan 0.000 0.494 144 G N 2.979 111.552 108.800 -0.380 0.000 2.241 144 G HA2 -0.266 3.695 3.960 0.001 0.000 0.244 144 G HA3 -0.266 3.695 3.960 0.001 0.000 0.244 144 G C -0.358 174.207 174.900 -0.560 0.000 0.998 144 G CA -0.128 44.404 45.100 -0.947 0.000 0.621 144 G HN 0.571 nan 8.290 nan 0.000 0.519 145 W N 3.076 124.037 121.300 -0.564 0.000 2.261 145 W HA 0.579 5.239 4.660 0.001 0.000 0.323 145 W C -1.456 174.999 176.519 -0.107 0.000 1.243 145 W CA -2.271 54.861 57.345 -0.356 0.000 1.210 145 W CB 0.152 29.277 29.460 -0.558 0.000 1.149 145 W HN 0.037 nan 8.180 nan 0.000 0.562 146 P HA 0.212 nan 4.420 nan 0.000 0.274 146 P C -0.383 177.036 177.300 0.198 0.000 1.231 146 P CA -0.181 62.996 63.100 0.129 0.000 0.790 146 P CB 1.052 32.795 31.700 0.072 0.000 0.951 147 I N 0.760 121.357 120.570 0.044 0.000 2.496 147 I HA 0.272 4.443 4.170 0.001 0.000 0.285 147 I C 1.542 177.498 176.117 -0.268 0.000 1.080 147 I CA 0.499 61.707 61.300 -0.153 0.000 1.404 147 I CB -0.542 37.365 38.000 -0.156 0.000 1.403 147 I HN 0.695 nan 8.210 nan 0.000 0.539 148 G N 3.750 112.182 108.800 -0.613 0.000 2.198 148 G HA2 0.001 3.961 3.960 0.001 0.000 0.257 148 G HA3 0.001 3.961 3.960 0.001 0.000 0.257 148 G C 0.159 174.915 174.900 -0.240 0.000 1.042 148 G CA 0.014 44.813 45.100 -0.501 0.000 0.791 148 G HN 1.276 nan 8.290 nan 0.000 0.502 149 G N -1.849 106.866 108.800 -0.141 0.000 2.606 149 G HA2 0.797 4.758 3.960 0.001 0.000 0.300 149 G HA3 0.797 4.758 3.960 0.001 0.000 0.300 149 G C -1.300 173.565 174.900 -0.059 0.000 1.360 149 G CA -0.826 44.279 45.100 0.007 0.000 0.783 149 G HN 0.614 nan 8.290 nan 0.000 0.484 150 F N 0.449 120.500 119.950 0.168 0.000 2.599 150 F HA 0.670 5.198 4.527 0.001 0.000 0.311 150 F C -1.827 173.844 175.800 -0.214 0.000 1.076 150 F CA -1.434 56.503 58.000 -0.106 0.000 0.937 150 F CB 2.402 41.433 39.000 0.052 0.000 1.282 150 F HN 0.341 nan 8.300 nan 0.000 0.460 151 P HA 0.285 nan 4.420 nan 0.000 0.279 151 P C -0.177 177.190 177.300 0.113 0.000 1.282 151 P CA -0.337 62.667 63.100 -0.159 0.000 0.788 151 P CB 0.426 31.867 31.700 -0.433 0.000 1.139 152 G N 0.304 109.231 108.800 0.212 0.000 2.630 152 G HA2 0.276 4.236 3.960 0.001 0.000 0.236 152 G HA3 0.276 4.236 3.960 0.001 0.000 0.236 152 G C -2.331 172.760 174.900 0.319 0.000 1.248 152 G CA -0.556 44.676 45.100 0.220 0.000 0.844 152 G HN 0.367 nan 8.290 nan 0.000 0.588 153 P HA 0.091 nan 4.420 nan 0.000 0.270 153 P C 0.131 177.530 177.300 0.165 0.000 1.223 153 P CA -0.269 62.852 63.100 0.035 0.000 0.785 153 P CB 0.480 32.127 31.700 -0.090 0.000 0.923 154 Q N 0.011 119.888 119.800 0.129 0.000 2.414 154 Q HA 0.285 4.625 4.340 0.001 0.000 0.288 154 Q C 1.092 177.127 176.000 0.058 0.000 1.086 154 Q CA 1.460 57.423 55.803 0.267 0.000 0.943 154 Q CB -0.060 28.784 28.738 0.176 0.000 1.282 154 Q HN 0.833 nan 8.270 nan 0.000 0.438 155 G N 1.315 110.126 108.800 0.019 0.000 4.083 155 G HA2 -0.146 3.815 3.960 0.001 0.000 0.179 155 G HA3 -0.146 3.815 3.960 0.001 0.000 0.179 155 G C -1.836 172.968 174.900 -0.160 0.000 2.061 155 G CA -0.043 45.008 45.100 -0.082 0.000 1.122 155 G HN 0.616 nan 8.290 nan 0.000 0.350 156 P HA 0.267 nan 4.420 nan 0.000 0.249 156 P C 0.729 177.821 177.300 -0.347 0.000 1.229 156 P CA 0.513 63.388 63.100 -0.375 0.000 0.788 156 P CB -0.197 31.242 31.700 -0.436 0.000 1.072 157 Y N -1.527 118.780 120.300 0.012 0.000 2.301 157 Y HA 0.010 4.561 4.550 0.001 0.000 0.295 157 Y C 1.344 177.194 175.900 -0.084 0.000 1.119 157 Y CA -0.452 57.617 58.100 -0.051 0.000 1.162 157 Y CB -0.938 37.512 38.460 -0.018 0.000 1.046 157 Y HN -0.186 nan 8.280 nan 0.000 0.538 158 Y N 1.323 121.631 120.300 0.013 0.000 2.804 158 Y HA -0.063 4.488 4.550 0.001 0.000 0.338 158 Y C 0.741 176.597 175.900 -0.073 0.000 1.252 158 Y CA -0.585 57.483 58.100 -0.052 0.000 1.576 158 Y CB -0.249 38.199 38.460 -0.021 0.000 1.223 158 Y HN 0.386 nan 8.280 nan 0.000 0.536 159 C N 4.033 122.968 119.300 -0.609 0.000 4.274 159 C HA -0.208 4.252 4.460 0.001 0.000 0.297 159 C C 1.279 176.154 174.990 -0.191 0.000 1.446 159 C CA 0.562 59.313 59.018 -0.445 0.000 2.016 159 C CB -2.421 24.991 27.740 -0.547 0.000 1.273 159 C HN 1.239 nan 8.230 nan 0.000 0.782 160 G N -0.439 108.269 108.800 -0.153 0.000 2.547 160 G HA2 0.732 4.693 3.960 0.001 0.000 0.291 160 G HA3 0.732 4.693 3.960 0.001 0.000 0.291 160 G C -0.497 174.372 174.900 -0.052 0.000 1.211 160 G CA -0.113 44.936 45.100 -0.085 0.000 0.950 160 G HN 1.126 nan 8.290 nan 0.000 0.504 161 I N -3.111 117.436 120.570 -0.037 0.000 2.865 161 I HA 0.903 5.074 4.170 0.001 0.000 0.302 161 I C 0.108 176.209 176.117 -0.027 0.000 1.140 161 I CA -0.796 60.496 61.300 -0.013 0.000 1.021 161 I CB 2.249 40.251 38.000 0.003 0.000 1.233 161 I HN 1.369 nan 8.210 nan 0.000 0.427 162 G N 2.335 111.124 108.800 -0.018 0.000 2.484 162 G HA2 0.271 4.232 3.960 0.001 0.000 0.685 162 G HA3 0.271 4.232 3.960 0.001 0.000 0.685 162 G C 0.071 174.951 174.900 -0.033 0.000 1.294 162 G CA -0.217 44.873 45.100 -0.017 0.000 0.879 162 G HN 1.392 nan 8.290 nan 0.000 0.646 163 A N -0.331 122.493 122.820 0.007 0.000 2.015 163 A HA 0.185 4.506 4.320 0.001 0.000 0.219 163 A C 1.877 179.496 177.584 0.058 0.000 1.163 163 A CA 2.363 54.424 52.037 0.040 0.000 0.646 163 A CB -0.339 18.710 19.000 0.081 0.000 0.806 163 A HN 1.148 nan 8.150 nan 0.000 0.448 164 E N 0.014 120.245 120.200 0.051 0.000 2.479 164 E HA 0.089 4.439 4.350 0.001 0.000 0.193 164 E C 1.207 177.850 176.600 0.071 0.000 1.049 164 E CA 0.657 57.145 56.400 0.146 0.000 0.870 164 E CB 0.056 29.837 29.700 0.136 0.000 0.944 164 E HN 0.662 nan 8.360 nan 0.000 0.492 165 K N -0.150 120.150 120.400 -0.167 0.000 2.367 165 K HA 0.205 4.526 4.320 0.001 0.000 0.198 165 K C 0.445 176.719 176.600 -0.544 0.000 1.132 165 K CA 0.345 56.538 56.287 -0.156 0.000 0.941 165 K CB 0.811 33.257 32.500 -0.089 0.000 1.052 165 K HN 0.001 nan 8.250 nan 0.000 0.507 166 S N 1.329 116.632 115.700 -0.662 0.000 2.669 166 S HA 0.466 4.937 4.470 0.001 0.000 0.315 166 S C -1.236 173.170 174.600 -0.324 0.000 1.106 166 S CA -0.838 57.130 58.200 -0.386 0.000 1.107 166 S CB 0.082 63.251 63.200 -0.051 0.000 0.990 166 S HN 0.066 nan 8.310 nan 0.000 0.471 167 F N 3.161 123.313 119.950 0.337 0.000 2.361 167 F HA 0.632 5.160 4.527 0.001 0.000 0.364 167 F C 1.382 177.387 175.800 0.342 0.000 1.120 167 F CA -0.530 57.642 58.000 0.286 0.000 1.102 167 F CB 1.206 40.318 39.000 0.187 0.000 1.183 167 F HN 0.848 nan 8.300 nan 0.000 0.476 168 G N 2.273 111.246 108.800 0.289 0.000 2.130 168 G HA2 -0.283 3.678 3.960 0.001 0.000 0.216 168 G HA3 -0.283 3.678 3.960 0.001 0.000 0.216 168 G C 1.358 176.112 174.900 -0.244 0.000 0.999 168 G CA 0.151 45.276 45.100 0.042 0.000 0.686 168 G HN 0.656 nan 8.290 nan 0.000 0.515 169 R N 0.086 120.473 120.500 -0.187 0.000 2.117 169 R HA -0.143 4.198 4.340 0.001 0.000 0.243 169 R C 2.129 178.278 176.300 -0.250 0.000 1.143 169 R CA 2.128 58.015 56.100 -0.354 0.000 0.968 169 R CB -0.340 29.920 30.300 -0.067 0.000 0.863 169 R HN 0.412 nan 8.270 nan 0.000 0.444 170 D N 0.392 120.716 120.400 -0.127 0.000 2.303 170 D HA -0.262 4.379 4.640 0.001 0.000 0.190 170 D C 1.755 177.987 176.300 -0.113 0.000 1.011 170 D CA 2.091 56.039 54.000 -0.088 0.000 0.860 170 D CB -0.290 40.478 40.800 -0.052 0.000 0.961 170 D HN 0.292 nan 8.370 nan 0.000 0.453 171 I N -0.213 120.265 120.570 -0.153 0.000 2.179 171 I HA -0.241 3.930 4.170 0.001 0.000 0.242 171 I C 2.419 178.448 176.117 -0.146 0.000 1.088 171 I CA 0.557 61.777 61.300 -0.133 0.000 1.357 171 I CB -0.146 37.767 38.000 -0.146 0.000 1.051 171 I HN -0.049 nan 8.210 nan 0.000 0.409 172 V N 0.555 120.289 119.914 -0.300 0.000 2.255 172 V HA -0.333 3.787 4.120 0.001 0.000 0.247 172 V C 2.072 178.141 176.094 -0.041 0.000 1.051 172 V CA 2.127 64.275 62.300 -0.253 0.000 1.018 172 V CB -0.713 30.736 31.823 -0.623 0.000 0.641 172 V HN 0.406 nan 8.190 nan 0.000 0.445 173 D N -0.009 120.358 120.400 -0.055 0.000 2.178 173 D HA -0.090 4.551 4.640 0.001 0.000 0.201 173 D C 2.178 178.497 176.300 0.032 0.000 0.980 173 D CA 1.497 55.521 54.000 0.040 0.000 0.842 173 D CB -0.197 40.602 40.800 -0.003 0.000 0.948 173 D HN 0.450 nan 8.370 nan 0.000 0.472 174 A N 0.484 123.302 122.820 -0.003 0.000 1.858 174 A HA -0.228 4.093 4.320 0.001 0.000 0.216 174 A C 2.113 179.695 177.584 -0.004 0.000 1.190 174 A CA 1.602 53.629 52.037 -0.017 0.000 0.617 174 A CB -0.947 18.043 19.000 -0.018 0.000 0.827 174 A HN 0.356 nan 8.150 nan 0.000 0.443 175 H N -1.979 117.044 119.070 -0.079 0.000 2.289 175 H HA -0.242 4.315 4.556 0.001 0.000 0.296 175 H C 1.986 177.277 175.328 -0.062 0.000 1.091 175 H CA 2.388 58.366 56.048 -0.116 0.000 1.274 175 H CB -0.566 29.089 29.762 -0.179 0.000 1.364 175 H HN 0.659 nan 8.280 nan 0.000 0.490 176 Y N 1.386 121.638 120.300 -0.080 0.000 2.062 176 Y HA -0.330 4.221 4.550 0.001 0.000 0.276 176 Y C 2.814 178.619 175.900 -0.159 0.000 1.189 176 Y CA 1.876 59.908 58.100 -0.113 0.000 1.130 176 Y CB 0.066 38.517 38.460 -0.015 0.000 0.959 176 Y HN 0.242 nan 8.280 nan 0.000 0.499 177 K N -0.213 120.184 120.400 -0.006 0.000 2.057 177 K HA -0.153 4.168 4.320 0.001 0.000 0.206 177 K C 2.320 178.861 176.600 -0.098 0.000 1.050 177 K CA 0.776 57.006 56.287 -0.095 0.000 0.935 177 K CB -0.356 32.072 32.500 -0.119 0.000 0.715 177 K HN 0.370 nan 8.250 nan 0.000 0.439 178 A N 1.625 124.339 122.820 -0.176 0.000 1.869 178 A HA -0.276 4.044 4.320 0.001 0.000 0.218 178 A C 2.520 179.986 177.584 -0.198 0.000 1.203 178 A CA 2.007 53.889 52.037 -0.258 0.000 0.638 178 A CB -1.311 17.470 19.000 -0.364 0.000 0.831 178 A HN 0.445 nan 8.150 nan 0.000 0.450 179 C N -0.978 118.132 119.300 -0.315 0.000 2.393 179 C HA -0.128 4.333 4.460 0.001 0.000 0.276 179 C C 2.670 177.599 174.990 -0.102 0.000 1.215 179 C CA 1.158 60.002 59.018 -0.289 0.000 1.743 179 C CB -1.681 25.784 27.740 -0.457 0.000 2.044 179 C HN 0.645 nan 8.230 nan 0.000 0.464 180 L N -0.546 120.659 121.223 -0.029 0.000 2.043 180 L HA -0.246 4.095 4.340 0.001 0.000 0.212 180 L C 2.506 179.388 176.870 0.020 0.000 1.075 180 L CA 2.204 57.050 54.840 0.009 0.000 0.752 180 L CB -0.829 41.233 42.059 0.005 0.000 0.891 180 L HN 0.484 nan 8.230 nan 0.000 0.432 181 Y N 0.424 120.665 120.300 -0.098 0.000 2.181 181 Y HA -0.251 4.300 4.550 0.001 0.000 0.288 181 Y C 2.442 178.309 175.900 -0.055 0.000 1.146 181 Y CA 1.372 59.422 58.100 -0.084 0.000 1.164 181 Y CB -0.182 38.209 38.460 -0.115 0.000 0.982 181 Y HN 0.101 nan 8.280 nan 0.000 0.515 182 A N -0.170 122.709 122.820 0.097 0.000 2.019 182 A HA 0.131 4.451 4.320 0.001 0.000 0.219 182 A C 1.993 179.634 177.584 0.095 0.000 1.164 182 A CA 1.549 53.629 52.037 0.072 0.000 0.644 182 A CB -1.309 17.712 19.000 0.035 0.000 0.805 182 A HN 1.095 nan 8.150 nan 0.000 0.449 183 G N -1.871 106.964 108.800 0.058 0.000 2.154 183 G HA2 -0.124 3.837 3.960 0.001 0.000 0.186 183 G HA3 -0.124 3.837 3.960 0.001 0.000 0.186 183 G C -0.046 174.956 174.900 0.169 0.000 1.000 183 G CA -0.093 45.070 45.100 0.105 0.000 0.664 183 G HN 0.310 nan 8.290 nan 0.000 0.513 184 I N 1.280 121.883 120.570 0.054 0.000 2.556 184 I HA 0.114 4.285 4.170 0.001 0.000 0.284 184 I C 0.734 176.854 176.117 0.005 0.000 1.114 184 I CA -0.511 60.779 61.300 -0.017 0.000 1.418 184 I CB 0.704 38.603 38.000 -0.168 0.000 1.394 184 I HN 0.154 nan 8.210 nan 0.000 0.552 185 N N 6.996 125.705 118.700 0.015 0.000 2.671 185 N HA 0.140 4.881 4.740 0.001 0.000 0.274 185 N C -0.594 174.916 175.510 0.000 0.000 1.188 185 N CA 0.031 53.080 53.050 -0.003 0.000 1.065 185 N CB -0.131 38.337 38.487 -0.032 0.000 1.415 185 N HN 0.582 nan 8.380 nan 0.000 0.511 186 I N 2.045 122.627 120.570 0.021 0.000 2.321 186 I HA 0.198 4.368 4.170 0.001 0.000 0.291 186 I C 0.945 177.096 176.117 0.056 0.000 0.998 186 I CA -0.178 61.142 61.300 0.032 0.000 1.227 186 I CB 0.933 38.930 38.000 -0.005 0.000 1.368 186 I HN 0.487 nan 8.210 nan 0.000 0.466 187 S N 4.785 120.499 115.700 0.024 0.000 2.503 187 S HA 0.557 5.028 4.470 0.001 0.000 0.215 187 S C 0.651 175.275 174.600 0.041 0.000 1.003 187 S CA 0.185 58.405 58.200 0.033 0.000 0.910 187 S CB 0.342 63.541 63.200 -0.001 0.000 0.790 187 S HN 0.960 nan 8.310 nan 0.000 0.514 188 G N 0.821 109.581 108.800 -0.066 0.000 2.316 188 G HA2 0.452 4.413 3.960 0.001 0.000 0.296 188 G HA3 0.452 4.413 3.960 0.001 0.000 0.296 188 G C -1.561 173.217 174.900 -0.203 0.000 1.399 188 G CA -0.546 44.481 45.100 -0.121 0.000 0.833 188 G HN 0.750 nan 8.290 nan 0.000 0.565 189 I N -1.966 118.519 120.570 -0.141 0.000 3.174 189 I HA 0.990 5.161 4.170 0.001 0.000 0.313 189 I C -0.939 175.228 176.117 0.082 0.000 1.155 189 I CA -1.423 59.870 61.300 -0.012 0.000 0.977 189 I CB 2.842 40.821 38.000 -0.036 0.000 1.248 189 I HN 0.972 nan 8.210 nan 0.000 0.453 190 N N 0.250 119.036 118.700 0.143 0.000 2.935 190 N HA 0.492 5.233 4.740 0.001 0.000 0.248 190 N C -0.919 174.610 175.510 0.032 0.000 1.276 190 N CA -0.798 52.291 53.050 0.065 0.000 0.906 190 N CB 1.174 39.615 38.487 -0.077 0.000 1.564 190 N HN 1.005 nan 8.380 nan 0.000 0.500 191 G N 0.211 108.873 108.800 -0.230 0.000 2.406 191 G HA2 0.330 4.290 3.960 0.001 0.000 0.251 191 G HA3 0.330 4.290 3.960 0.001 0.000 0.251 191 G C -0.378 174.175 174.900 -0.579 0.000 1.271 191 G CA -0.192 44.385 45.100 -0.871 0.000 0.859 191 G HN 0.555 nan 8.290 nan 0.000 0.540 192 E N 0.786 120.667 120.200 -0.532 0.000 2.700 192 E HA 0.215 4.566 4.350 0.001 0.000 0.253 192 E C 1.676 178.267 176.600 -0.015 0.000 1.175 192 E CA -0.776 55.528 56.400 -0.161 0.000 1.010 192 E CB 1.521 31.141 29.700 -0.133 0.000 1.284 192 E HN 0.126 nan 8.360 nan 0.000 0.557 193 V N 0.559 120.558 119.914 0.140 0.000 2.358 193 V HA -0.132 3.989 4.120 0.001 0.000 0.246 193 V C 1.534 177.759 176.094 0.219 0.000 1.047 193 V CA 1.312 63.733 62.300 0.202 0.000 1.035 193 V CB -0.252 31.662 31.823 0.151 0.000 0.658 193 V HN 0.533 nan 8.190 nan 0.000 0.452 194 M N 3.144 122.824 119.600 0.133 0.000 2.180 194 M HA 0.339 4.820 4.480 0.001 0.000 0.358 194 M C -2.550 173.734 176.300 -0.027 0.000 1.233 194 M CA -1.901 53.497 55.300 0.163 0.000 1.114 194 M CB 1.663 34.362 32.600 0.164 0.000 1.594 194 M HN -0.036 nan 8.290 nan 0.000 0.467 195 P HA 0.098 nan 4.420 nan 0.000 0.263 195 P C 0.462 177.830 177.300 0.113 0.000 1.195 195 P CA 1.079 63.982 63.100 -0.328 0.000 0.762 195 P CB 0.502 31.700 31.700 -0.835 0.000 0.799 196 G N 1.749 110.629 108.800 0.133 0.000 2.175 196 G HA2 -0.227 3.734 3.960 0.001 0.000 0.244 196 G HA3 -0.227 3.734 3.960 0.001 0.000 0.244 196 G C -0.007 174.878 174.900 -0.024 0.000 0.982 196 G CA -0.078 45.107 45.100 0.142 0.000 0.641 196 G HN 0.706 nan 8.290 nan 0.000 0.527 197 Q N -0.515 119.139 119.800 -0.244 0.000 2.293 197 Q HA 0.624 4.964 4.340 0.001 0.000 0.261 197 Q C -0.644 175.003 176.000 -0.588 0.000 0.960 197 Q CA -1.004 54.614 55.803 -0.307 0.000 0.882 197 Q CB 1.105 29.709 28.738 -0.223 0.000 1.275 197 Q HN 0.330 nan 8.270 nan 0.000 0.445 198 W N 1.281 122.225 121.300 -0.593 0.000 3.021 198 W HA 0.548 5.209 4.660 0.001 0.000 0.337 198 W C -0.666 175.505 176.519 -0.579 0.000 1.171 198 W CA -0.530 56.472 57.345 -0.572 0.000 1.060 198 W CB 1.452 30.584 29.460 -0.546 0.000 1.472 198 W HN 0.573 nan 8.180 nan 0.000 0.594 199 E N 0.975 121.206 120.200 0.053 0.000 2.352 199 E HA 0.461 4.811 4.350 0.001 0.000 0.280 199 E C -1.859 174.876 176.600 0.225 0.000 0.930 199 E CA -0.685 55.738 56.400 0.038 0.000 0.765 199 E CB 1.801 31.473 29.700 -0.045 0.000 1.219 199 E HN 0.283 nan 8.360 nan 0.000 0.434 200 F N 0.567 120.594 119.950 0.128 0.000 2.588 200 F HA 0.640 5.168 4.527 0.001 0.000 0.314 200 F C -1.192 174.602 175.800 -0.011 0.000 1.069 200 F CA -0.874 57.143 58.000 0.028 0.000 0.931 200 F CB 1.440 40.470 39.000 0.050 0.000 1.260 200 F HN 0.228 nan 8.300 nan 0.000 0.465 201 Q N 1.652 121.524 119.800 0.121 0.000 2.331 201 Q HA 0.605 4.946 4.340 0.001 0.000 0.267 201 Q C -1.218 174.851 176.000 0.116 0.000 1.006 201 Q CA -0.936 54.882 55.803 0.024 0.000 0.818 201 Q CB 2.568 31.303 28.738 -0.004 0.000 1.276 201 Q HN 0.667 nan 8.270 nan 0.000 0.450 202 V N 3.190 123.150 119.914 0.077 0.000 2.339 202 V HA 0.371 4.492 4.120 0.001 0.000 0.261 202 V C 0.891 176.976 176.094 -0.015 0.000 1.058 202 V CA -0.281 62.053 62.300 0.057 0.000 0.897 202 V CB 0.212 32.066 31.823 0.053 0.000 1.052 202 V HN 0.899 nan 8.190 nan 0.000 0.480 203 G N 6.858 115.639 108.800 -0.032 0.000 2.593 203 G HA2 0.177 4.138 3.960 0.001 0.000 0.279 203 G HA3 0.177 4.138 3.960 0.001 0.000 0.279 203 G C -2.419 172.392 174.900 -0.147 0.000 1.329 203 G CA -0.808 44.242 45.100 -0.084 0.000 1.036 203 G HN 0.578 nan 8.290 nan 0.000 0.555 204 P HA 0.238 nan 4.420 nan 0.000 0.269 204 P C -0.713 176.301 177.300 -0.476 0.000 1.263 204 P CA 0.190 63.045 63.100 -0.409 0.000 0.813 204 P CB 0.877 32.186 31.700 -0.652 0.000 0.868 205 S N 1.918 117.459 115.700 -0.265 0.000 2.513 205 S HA 0.444 4.914 4.470 0.001 0.000 0.299 205 S C -0.182 174.385 174.600 -0.055 0.000 1.087 205 S CA -0.805 57.291 58.200 -0.174 0.000 1.012 205 S CB 1.555 64.715 63.200 -0.066 0.000 1.044 205 S HN 0.364 nan 8.310 nan 0.000 0.485 206 V N 2.605 122.493 119.914 -0.042 0.000 2.461 206 V HA 0.757 4.877 4.120 0.001 0.000 0.275 206 V C 0.984 177.075 176.094 -0.005 0.000 1.047 206 V CA 0.718 63.073 62.300 0.092 0.000 0.955 206 V CB -0.169 31.736 31.823 0.138 0.000 0.988 206 V HN 1.207 nan 8.190 nan 0.000 0.471 207 G N 5.174 113.956 108.800 -0.030 0.000 2.702 207 G HA2 -0.417 3.544 3.960 0.001 0.000 0.342 207 G HA3 -0.417 3.544 3.960 0.001 0.000 0.342 207 G C 0.712 175.024 174.900 -0.980 0.000 1.258 207 G CA 1.240 45.803 45.100 -0.894 0.000 0.990 207 G HN 1.356 nan 8.290 nan 0.000 0.548 208 I N 2.124 122.265 120.570 -0.715 0.000 2.286 208 I HA -0.085 4.086 4.170 0.001 0.000 0.248 208 I C 3.108 179.220 176.117 -0.008 0.000 1.115 208 I CA 2.687 63.868 61.300 -0.198 0.000 1.392 208 I CB -0.494 37.549 38.000 0.072 0.000 1.065 208 I HN 0.780 nan 8.210 nan 0.000 0.418 209 S N -1.417 114.270 115.700 -0.022 0.000 2.469 209 S HA -0.166 4.304 4.470 0.001 0.000 0.238 209 S C 2.164 176.792 174.600 0.047 0.000 0.998 209 S CA 1.264 59.500 58.200 0.061 0.000 0.957 209 S CB -0.911 62.317 63.200 0.047 0.000 0.764 209 S HN 0.521 nan 8.310 nan 0.000 0.514 210 S N 1.959 117.641 115.700 -0.030 0.000 2.343 210 S HA 0.000 4.471 4.470 0.001 0.000 0.219 210 S C 2.165 176.710 174.600 -0.091 0.000 1.033 210 S CA 1.588 59.752 58.200 -0.059 0.000 1.014 210 S CB -1.452 61.688 63.200 -0.101 0.000 0.915 210 S HN 0.740 nan 8.310 nan 0.000 0.435 211 G N 1.319 110.058 108.800 -0.101 0.000 2.513 211 G HA2 -0.290 3.671 3.960 0.001 0.000 0.219 211 G HA3 -0.290 3.671 3.960 0.001 0.000 0.219 211 G C 1.186 175.985 174.900 -0.168 0.000 1.160 211 G CA 1.441 46.389 45.100 -0.252 0.000 0.767 211 G HN 0.538 nan 8.290 nan 0.000 0.571 212 D N 0.177 120.686 120.400 0.180 0.000 2.104 212 D HA -0.081 4.560 4.640 0.001 0.000 0.194 212 D C 2.695 179.100 176.300 0.176 0.000 0.994 212 D CA 1.053 55.231 54.000 0.298 0.000 0.830 212 D CB -0.322 40.694 40.800 0.360 0.000 0.959 212 D HN 0.428 nan 8.370 nan 0.000 0.452 213 Q N -0.019 119.841 119.800 0.099 0.000 2.079 213 Q HA -0.065 4.276 4.340 0.001 0.000 0.200 213 Q C 2.380 178.329 176.000 -0.084 0.000 0.974 213 Q CA 0.590 56.378 55.803 -0.025 0.000 0.840 213 Q CB 0.105 28.853 28.738 0.017 0.000 0.898 213 Q HN 0.111 nan 8.270 nan 0.000 0.430 214 V N -0.333 119.510 119.914 -0.117 0.000 2.287 214 V HA -0.271 3.849 4.120 0.001 0.000 0.248 214 V C 1.646 177.607 176.094 -0.222 0.000 1.053 214 V CA 1.901 64.087 62.300 -0.191 0.000 1.027 214 V CB -0.593 31.013 31.823 -0.362 0.000 0.646 214 V HN 0.491 nan 8.190 nan 0.000 0.447 215 W N -0.470 120.723 121.300 -0.178 0.000 2.335 215 W HA -0.179 4.482 4.660 0.001 0.000 0.311 215 W C 2.455 178.933 176.519 -0.069 0.000 1.213 215 W CA 1.481 58.741 57.345 -0.142 0.000 1.274 215 W CB -0.720 28.651 29.460 -0.149 0.000 1.148 215 W HN -0.005 nan 8.180 nan 0.000 0.498 216 V N 0.466 120.445 119.914 0.108 0.000 2.407 216 V HA -0.295 3.826 4.120 0.001 0.000 0.248 216 V C 2.288 178.372 176.094 -0.018 0.000 1.055 216 V CA 1.848 64.132 62.300 -0.027 0.000 1.049 216 V CB -1.487 30.106 31.823 -0.383 0.000 0.662 216 V HN 0.259 nan 8.190 nan 0.000 0.455 217 A N 0.059 122.835 122.820 -0.074 0.000 1.902 217 A HA -0.241 4.080 4.320 0.001 0.000 0.217 217 A C 2.376 180.017 177.584 0.095 0.000 1.181 217 A CA 1.892 53.896 52.037 -0.054 0.000 0.623 217 A CB -0.471 18.488 19.000 -0.068 0.000 0.818 217 A HN 0.514 nan 8.150 nan 0.000 0.443 218 R N -2.301 118.266 120.500 0.110 0.000 2.092 218 R HA -0.128 4.213 4.340 0.001 0.000 0.231 218 R C 2.157 178.551 176.300 0.158 0.000 1.119 218 R CA 1.591 57.759 56.100 0.113 0.000 0.970 218 R CB -0.522 29.746 30.300 -0.054 0.000 0.864 218 R HN 0.712 nan 8.270 nan 0.000 0.440 219 Y N 1.525 121.877 120.300 0.086 0.000 2.128 219 Y HA -0.223 4.327 4.550 0.001 0.000 0.284 219 Y C 1.967 177.927 175.900 0.099 0.000 1.154 219 Y CA 1.609 59.755 58.100 0.077 0.000 1.149 219 Y CB -0.183 38.318 38.460 0.069 0.000 0.976 219 Y HN -0.069 nan 8.280 nan 0.000 0.505 220 I N -0.485 120.234 120.570 0.247 0.000 2.208 220 I HA -0.310 3.860 4.170 0.001 0.000 0.245 220 I C 2.349 178.583 176.117 0.195 0.000 1.097 220 I CA 1.341 62.792 61.300 0.252 0.000 1.363 220 I CB -0.528 37.541 38.000 0.114 0.000 1.051 220 I HN 0.333 nan 8.210 nan 0.000 0.413 221 L N 1.046 122.343 121.223 0.123 0.000 1.989 221 L HA -0.262 4.079 4.340 0.001 0.000 0.211 221 L C 2.489 179.280 176.870 -0.131 0.000 1.071 221 L CA 2.070 56.838 54.840 -0.119 0.000 0.749 221 L CB -0.574 41.224 42.059 -0.436 0.000 0.890 221 L HN 0.202 nan 8.230 nan 0.000 0.431 222 E N -1.215 118.912 120.200 -0.123 0.000 2.150 222 E HA -0.203 4.148 4.350 0.001 0.000 0.193 222 E C 2.226 178.694 176.600 -0.220 0.000 0.985 222 E CA 0.637 56.943 56.400 -0.157 0.000 0.814 222 E CB 0.024 29.657 29.700 -0.112 0.000 0.752 222 E HN 0.336 nan 8.360 nan 0.000 0.466 223 R N 0.185 120.499 120.500 -0.310 0.000 2.120 223 R HA -0.090 4.251 4.340 0.001 0.000 0.234 223 R C 2.322 178.469 176.300 -0.255 0.000 1.123 223 R CA 0.892 56.738 56.100 -0.424 0.000 0.975 223 R CB -0.368 29.481 30.300 -0.752 0.000 0.866 223 R HN 0.376 nan 8.270 nan 0.000 0.446 224 I N 0.655 121.191 120.570 -0.056 0.000 2.193 224 I HA -0.247 3.923 4.170 0.001 0.000 0.240 224 I C 2.552 178.633 176.117 -0.060 0.000 1.084 224 I CA 1.792 63.105 61.300 0.021 0.000 1.365 224 I CB -0.723 37.333 38.000 0.093 0.000 1.064 224 I HN 0.254 nan 8.210 nan 0.000 0.410 225 T N -1.452 113.045 114.554 -0.095 0.000 2.720 225 T HA -0.293 4.058 4.350 0.001 0.000 0.268 225 T C 1.706 176.344 174.700 -0.103 0.000 1.037 225 T CA 1.690 63.729 62.100 -0.101 0.000 1.144 225 T CB -0.600 68.195 68.868 -0.123 0.000 0.864 225 T HN 0.443 nan 8.240 nan 0.000 0.444 226 E N 0.959 121.080 120.200 -0.131 0.000 2.086 226 E HA -0.175 4.176 4.350 0.001 0.000 0.200 226 E C 2.200 178.735 176.600 -0.110 0.000 1.012 226 E CA 1.646 57.966 56.400 -0.132 0.000 0.812 226 E CB -0.395 29.200 29.700 -0.176 0.000 0.743 226 E HN 0.686 nan 8.360 nan 0.000 0.453 227 I N 0.796 121.300 120.570 -0.110 0.000 2.208 227 I HA -0.263 3.908 4.170 0.001 0.000 0.245 227 I C 2.474 178.557 176.117 -0.055 0.000 1.097 227 I CA 1.124 62.377 61.300 -0.077 0.000 1.363 227 I CB -0.291 37.678 38.000 -0.052 0.000 1.051 227 I HN 0.185 nan 8.210 nan 0.000 0.413 228 A N 0.317 123.105 122.820 -0.054 0.000 2.168 228 A HA 0.155 4.476 4.320 0.001 0.000 0.215 228 A C 1.831 179.389 177.584 -0.044 0.000 1.152 228 A CA 0.904 52.916 52.037 -0.043 0.000 0.716 228 A CB -0.790 18.183 19.000 -0.044 0.000 0.794 228 A HN 0.607 nan 8.150 nan 0.000 0.465 229 G N -1.429 107.338 108.800 -0.054 0.000 2.225 229 G HA2 -0.113 3.847 3.960 0.001 0.000 0.264 229 G HA3 -0.113 3.847 3.960 0.001 0.000 0.264 229 G C -0.071 174.797 174.900 -0.053 0.000 1.060 229 G CA 0.326 45.395 45.100 -0.052 0.000 0.833 229 G HN 0.925 nan 8.290 nan 0.000 0.498 230 V N -0.879 118.997 119.914 -0.063 0.000 3.001 230 V HA 0.750 4.871 4.120 0.001 0.000 0.314 230 V C 0.288 176.331 176.094 -0.086 0.000 1.099 230 V CA -0.888 61.371 62.300 -0.068 0.000 0.989 230 V CB 2.387 34.176 31.823 -0.058 0.000 1.040 230 V HN 0.330 nan 8.190 nan 0.000 0.434 231 V N 3.040 122.897 119.914 -0.094 0.000 2.581 231 V HA 0.557 4.677 4.120 0.001 0.000 0.303 231 V C -0.367 175.645 176.094 -0.137 0.000 1.041 231 V CA -0.665 61.569 62.300 -0.110 0.000 0.907 231 V CB 1.906 33.668 31.823 -0.102 0.000 0.994 231 V HN 0.653 nan 8.190 nan 0.000 0.442 232 V N 2.030 121.837 119.914 -0.178 0.000 2.472 232 V HA 0.753 4.874 4.120 0.001 0.000 0.290 232 V C 0.212 176.102 176.094 -0.340 0.000 1.037 232 V CA -0.443 61.690 62.300 -0.279 0.000 0.908 232 V CB 1.293 32.851 31.823 -0.442 0.000 0.985 232 V HN 0.981 nan 8.190 nan 0.000 0.454 233 T N 0.042 114.377 114.554 -0.366 0.000 2.863 233 T HA 0.680 5.031 4.350 0.001 0.000 0.285 233 T C -0.283 174.150 174.700 -0.445 0.000 1.009 233 T CA -0.352 61.557 62.100 -0.318 0.000 0.989 233 T CB 1.564 70.336 68.868 -0.160 0.000 1.004 233 T HN 0.346 nan 8.240 nan 0.000 0.455 234 F N 0.056 119.997 119.950 -0.015 0.000 2.641 234 F HA 0.246 4.774 4.527 0.001 0.000 0.302 234 F C 1.342 177.125 175.800 -0.028 0.000 1.098 234 F CA -0.858 57.130 58.000 -0.021 0.000 1.318 234 F CB 0.336 39.310 39.000 -0.043 0.000 1.035 234 F HN 0.616 nan 8.300 nan 0.000 0.551 235 D N 3.615 124.058 120.400 0.071 0.000 2.493 235 D HA -0.033 4.608 4.640 0.001 0.000 0.240 235 D C -1.465 174.849 176.300 0.024 0.000 1.142 235 D CA -1.030 52.995 54.000 0.041 0.000 0.872 235 D CB 1.507 42.308 40.800 0.002 0.000 1.173 235 D HN 0.058 nan 8.370 nan 0.000 0.467 236 P HA -0.071 nan 4.420 nan 0.000 0.223 236 P C 0.117 177.428 177.300 0.018 0.000 1.151 236 P CA 0.909 64.027 63.100 0.030 0.000 0.787 236 P CB 0.375 32.101 31.700 0.043 0.000 0.788 237 K N 0.271 120.679 120.400 0.014 0.000 2.814 237 K HA 0.273 4.594 4.320 0.001 0.000 0.205 237 K C -2.186 174.407 176.600 -0.012 0.000 1.093 237 K CA -1.706 54.587 56.287 0.009 0.000 1.035 237 K CB 0.978 33.500 32.500 0.038 0.000 1.220 237 K HN -0.196 nan 8.250 nan 0.000 0.576 238 P HA 0.020 nan 4.420 nan 0.000 0.224 238 P C -0.071 177.153 177.300 -0.127 0.000 1.157 238 P CA 0.451 63.482 63.100 -0.115 0.000 0.799 238 P CB 0.443 32.022 31.700 -0.201 0.000 0.809 239 I N 1.099 121.602 120.570 -0.112 0.000 2.436 239 I HA 0.369 4.540 4.170 0.001 0.000 0.289 239 I C -2.601 173.595 176.117 0.131 0.000 1.010 239 I CA -3.713 57.554 61.300 -0.054 0.000 1.098 239 I CB 1.299 39.156 38.000 -0.238 0.000 1.266 239 I HN -0.228 nan 8.210 nan 0.000 0.434 240 P HA 0.490 nan 4.420 nan 0.000 0.275 240 P C 0.383 177.866 177.300 0.305 0.000 1.228 240 P CA 0.416 63.642 63.100 0.211 0.000 0.786 240 P CB 0.918 32.729 31.700 0.185 0.000 0.927 241 G N 1.937 110.862 108.800 0.209 0.000 2.445 241 G HA2 -0.185 3.775 3.960 0.001 0.000 0.212 241 G HA3 -0.185 3.775 3.960 0.001 0.000 0.212 241 G C -0.711 174.215 174.900 0.042 0.000 1.217 241 G CA -0.246 44.944 45.100 0.150 0.000 1.002 241 G HN 0.546 nan 8.290 nan 0.000 0.574 242 D N 1.108 121.384 120.400 -0.205 0.000 2.801 242 D HA 0.472 5.112 4.640 0.001 0.000 0.232 242 D C -0.737 175.056 176.300 -0.845 0.000 1.128 242 D CA 0.224 54.017 54.000 -0.345 0.000 1.003 242 D CB -0.507 40.070 40.800 -0.372 0.000 1.110 242 D HN 0.445 nan 8.370 nan 0.000 0.477 243 W N 1.023 122.177 121.300 -0.244 0.000 3.259 243 W HA 0.297 4.958 4.660 0.001 0.000 0.331 243 W C -0.050 176.236 176.519 -0.388 0.000 1.144 243 W CA -1.285 55.947 57.345 -0.188 0.000 1.227 243 W CB 0.643 30.114 29.460 0.019 0.000 1.371 243 W HN -0.199 nan 8.180 nan 0.000 0.491 244 N N 1.092 119.790 118.700 -0.004 0.000 2.345 244 N HA 0.244 4.985 4.740 0.001 0.000 0.243 244 N C 0.532 176.031 175.510 -0.017 0.000 1.246 244 N CA 0.869 53.890 53.050 -0.048 0.000 0.863 244 N CB 0.573 39.096 38.487 0.059 0.000 1.096 244 N HN 0.621 nan 8.380 nan 0.000 0.446 245 G N -0.782 108.015 108.800 -0.005 0.000 2.537 245 G HA2 0.662 4.623 3.960 0.001 0.000 0.297 245 G HA3 0.662 4.623 3.960 0.001 0.000 0.297 245 G C -1.174 173.729 174.900 0.005 0.000 1.310 245 G CA -0.332 44.774 45.100 0.011 0.000 1.027 245 G HN 0.657 nan 8.290 nan 0.000 0.505 246 A N -1.137 121.681 122.820 -0.003 0.000 2.356 246 A HA 0.858 5.179 4.320 0.001 0.000 0.310 246 A C 0.127 177.693 177.584 -0.030 0.000 1.075 246 A CA 0.094 52.112 52.037 -0.031 0.000 0.746 246 A CB 1.604 20.582 19.000 -0.036 0.000 1.221 246 A HN 1.515 nan 8.150 nan 0.000 0.443 247 G N -0.340 108.402 108.800 -0.097 0.000 2.816 247 G HA2 0.700 4.661 3.960 0.001 0.000 0.288 247 G HA3 0.700 4.661 3.960 0.001 0.000 0.288 247 G C -0.396 174.357 174.900 -0.245 0.000 1.334 247 G CA -0.030 44.998 45.100 -0.119 0.000 0.978 247 G HN 1.683 nan 8.290 nan 0.000 0.493 248 A N 0.298 123.000 122.820 -0.197 0.000 3.165 248 A HA 0.531 4.852 4.320 0.001 0.000 0.331 248 A C 0.010 177.520 177.584 -0.123 0.000 1.034 248 A CA -0.560 51.340 52.037 -0.229 0.000 0.906 248 A CB -0.846 18.011 19.000 -0.238 0.000 1.054 248 A HN 0.725 nan 8.150 nan 0.000 0.484 249 H N 0.853 119.875 119.070 -0.080 0.000 3.094 249 H HA 0.117 4.674 4.556 0.001 0.000 0.320 249 H C 0.063 175.359 175.328 -0.052 0.000 1.000 249 H CA 0.666 56.691 56.048 -0.038 0.000 1.413 249 H CB 0.506 30.273 29.762 0.008 0.000 1.405 249 H HN 0.382 nan 8.280 nan 0.000 0.586 250 T N 4.851 119.460 114.554 0.093 0.000 2.756 250 T HA 0.150 4.501 4.350 0.001 0.000 0.290 250 T C 0.248 174.997 174.700 0.081 0.000 0.985 250 T CA -1.034 61.103 62.100 0.063 0.000 0.955 250 T CB 0.362 69.248 68.868 0.029 0.000 0.930 250 T HN 0.551 nan 8.240 nan 0.000 0.451 251 N N 2.653 121.397 118.700 0.074 0.000 2.498 251 N HA 0.383 5.124 4.740 0.001 0.000 0.287 251 N C -1.192 174.350 175.510 0.053 0.000 1.097 251 N CA -0.374 52.695 53.050 0.031 0.000 0.973 251 N CB 1.915 40.350 38.487 -0.088 0.000 1.153 251 N HN 0.689 nan 8.380 nan 0.000 0.472 252 Y N 0.164 120.312 120.300 -0.254 0.000 2.513 252 Y HA 0.338 4.889 4.550 0.001 0.000 0.340 252 Y C -1.072 174.721 175.900 -0.178 0.000 1.055 252 Y CA -0.624 57.278 58.100 -0.330 0.000 1.020 252 Y CB 1.460 39.613 38.460 -0.512 0.000 1.301 252 Y HN 0.642 nan 8.280 nan 0.000 0.453 253 S N 2.380 117.715 115.700 -0.607 0.000 2.537 253 S HA 0.686 5.157 4.470 0.001 0.000 0.270 253 S C -1.000 173.186 174.600 -0.690 0.000 1.142 253 S CA -0.539 57.356 58.200 -0.509 0.000 0.870 253 S CB 1.615 64.751 63.200 -0.106 0.000 1.112 253 S HN 0.848 nan 8.310 nan 0.000 0.466 254 T N -0.901 113.342 114.554 -0.519 0.000 2.950 254 T HA 0.577 4.928 4.350 0.001 0.000 0.288 254 T C 0.941 175.444 174.700 -0.328 0.000 1.035 254 T CA -0.421 61.456 62.100 -0.372 0.000 1.028 254 T CB 1.501 70.245 68.868 -0.207 0.000 1.109 254 T HN 0.684 nan 8.240 nan 0.000 0.514 255 E N 1.553 121.574 120.200 -0.298 0.000 2.095 255 E HA -0.250 4.101 4.350 0.001 0.000 0.212 255 E C 2.166 178.655 176.600 -0.186 0.000 1.044 255 E CA 2.717 58.957 56.400 -0.267 0.000 0.857 255 E CB -0.799 28.801 29.700 -0.167 0.000 0.764 255 E HN 0.802 nan 8.360 nan 0.000 0.462 256 S N -0.894 114.733 115.700 -0.122 0.000 2.474 256 S HA -0.102 4.369 4.470 0.001 0.000 0.235 256 S C 2.036 176.596 174.600 -0.067 0.000 0.997 256 S CA 1.212 59.367 58.200 -0.076 0.000 0.949 256 S CB -0.239 62.936 63.200 -0.042 0.000 0.766 256 S HN 0.254 nan 8.310 nan 0.000 0.517 257 M N 1.364 120.909 119.600 -0.092 0.000 2.288 257 M HA 0.074 4.555 4.480 0.001 0.000 0.266 257 M C 2.085 178.356 176.300 -0.047 0.000 1.072 257 M CA 0.919 56.191 55.300 -0.046 0.000 1.132 257 M CB -0.088 32.491 32.600 -0.035 0.000 1.386 257 M HN 0.409 nan 8.290 nan 0.000 0.432 258 R N -0.262 120.170 120.500 -0.114 0.000 2.334 258 R HA 0.230 4.571 4.340 0.001 0.000 0.216 258 R C 0.612 176.865 176.300 -0.078 0.000 0.905 258 R CA 0.042 56.081 56.100 -0.101 0.000 1.064 258 R CB 0.093 30.278 30.300 -0.191 0.000 1.046 258 R HN 0.139 nan 8.270 nan 0.000 0.508 259 K N 1.386 121.743 120.400 -0.071 0.000 2.177 259 K HA 0.116 4.437 4.320 0.001 0.000 0.238 259 K C -0.414 176.175 176.600 -0.019 0.000 1.015 259 K CA -0.776 55.483 56.287 -0.046 0.000 0.922 259 K CB 1.003 33.472 32.500 -0.053 0.000 1.127 259 K HN -0.225 nan 8.250 nan 0.000 0.469 260 E N 0.090 120.284 120.200 -0.010 0.000 2.608 260 E HA -0.011 4.340 4.350 0.001 0.000 0.259 260 E C 0.112 176.719 176.600 0.012 0.000 0.951 260 E CA 1.725 58.127 56.400 0.003 0.000 0.945 260 E CB 0.083 29.785 29.700 0.003 0.000 0.916 260 E HN 0.703 nan 8.360 nan 0.000 0.477 261 G N 3.131 111.948 108.800 0.029 0.000 2.356 261 G HA2 -0.276 3.685 3.960 0.001 0.000 0.296 261 G HA3 -0.276 3.685 3.960 0.001 0.000 0.296 261 G C 0.908 175.838 174.900 0.050 0.000 1.022 261 G CA 0.588 45.717 45.100 0.047 0.000 0.961 261 G HN 0.746 nan 8.290 nan 0.000 0.510 262 G N -0.849 107.984 108.800 0.054 0.000 2.484 262 G HA2 -0.055 3.906 3.960 0.001 0.000 0.218 262 G HA3 -0.055 3.906 3.960 0.001 0.000 0.218 262 G C 1.315 176.283 174.900 0.112 0.000 1.130 262 G CA 1.294 46.425 45.100 0.051 0.000 0.784 262 G HN 0.559 nan 8.290 nan 0.000 0.543 263 Y N 1.903 122.191 120.300 -0.021 0.000 2.256 263 Y HA -0.112 4.438 4.550 0.001 0.000 0.288 263 Y C 2.548 178.422 175.900 -0.044 0.000 1.155 263 Y CA 1.223 59.309 58.100 -0.025 0.000 1.203 263 Y CB -0.037 38.419 38.460 -0.007 0.000 0.980 263 Y HN 0.202 nan 8.280 nan 0.000 0.530 264 E N -0.426 119.759 120.200 -0.025 0.000 2.077 264 E HA -0.143 4.208 4.350 0.001 0.000 0.193 264 E C 2.452 178.987 176.600 -0.108 0.000 0.989 264 E CA 1.558 57.886 56.400 -0.121 0.000 0.800 264 E CB -0.697 28.963 29.700 -0.066 0.000 0.746 264 E HN 0.409 nan 8.360 nan 0.000 0.452 265 V N 1.438 121.324 119.914 -0.047 0.000 2.407 265 V HA -0.223 3.898 4.120 0.001 0.000 0.248 265 V C 2.464 178.521 176.094 -0.062 0.000 1.055 265 V CA 1.303 63.580 62.300 -0.038 0.000 1.049 265 V CB -0.584 31.235 31.823 -0.007 0.000 0.662 265 V HN 0.146 nan 8.190 nan 0.000 0.455 266 I N -0.038 120.502 120.570 -0.051 0.000 2.127 266 I HA -0.272 3.899 4.170 0.001 0.000 0.241 266 I C 2.679 178.589 176.117 -0.346 0.000 1.075 266 I CA 1.839 63.071 61.300 -0.114 0.000 1.334 266 I CB -0.426 37.618 38.000 0.073 0.000 1.040 266 I HN 0.250 nan 8.210 nan 0.000 0.405 267 K N 0.753 120.923 120.400 -0.383 0.000 2.063 267 K HA -0.196 4.125 4.320 0.001 0.000 0.208 267 K C 2.191 178.565 176.600 -0.376 0.000 1.048 267 K CA 1.648 57.626 56.287 -0.514 0.000 0.928 267 K CB -0.320 31.912 32.500 -0.446 0.000 0.713 267 K HN 0.357 nan 8.250 nan 0.000 0.442 268 A N 1.381 124.058 122.820 -0.239 0.000 1.930 268 A HA -0.046 4.274 4.320 0.001 0.000 0.217 268 A C 2.349 179.853 177.584 -0.135 0.000 1.175 268 A CA 1.616 53.560 52.037 -0.154 0.000 0.627 268 A CB -0.517 18.427 19.000 -0.093 0.000 0.815 268 A HN 0.328 nan 8.150 nan 0.000 0.443 269 A N 0.151 122.883 122.820 -0.147 0.000 1.873 269 A HA -0.049 4.271 4.320 0.001 0.000 0.215 269 A C 2.088 179.554 177.584 -0.197 0.000 1.186 269 A CA 1.397 53.383 52.037 -0.085 0.000 0.616 269 A CB -0.611 18.396 19.000 0.012 0.000 0.823 269 A HN 0.472 nan 8.150 nan 0.000 0.442 270 I N -0.574 119.738 120.570 -0.429 0.000 2.151 270 I HA -0.290 3.881 4.170 0.001 0.000 0.243 270 I C 2.583 178.527 176.117 -0.288 0.000 1.080 270 I CA 1.847 62.891 61.300 -0.426 0.000 1.339 270 I CB -0.338 37.215 38.000 -0.745 0.000 1.039 270 I HN 0.317 nan 8.210 nan 0.000 0.409 271 E N 1.481 121.516 120.200 -0.275 0.000 2.070 271 E HA -0.228 4.122 4.350 0.001 0.000 0.197 271 E C 2.074 178.585 176.600 -0.148 0.000 1.004 271 E CA 1.592 57.876 56.400 -0.193 0.000 0.805 271 E CB -0.075 29.546 29.700 -0.132 0.000 0.744 271 E HN 0.332 nan 8.360 nan 0.000 0.451 272 K N -0.206 120.156 120.400 -0.063 0.000 2.097 272 K HA -0.097 4.224 4.320 0.001 0.000 0.206 272 K C 2.339 178.889 176.600 -0.083 0.000 1.049 272 K CA 1.072 57.409 56.287 0.082 0.000 0.933 272 K CB -0.240 32.383 32.500 0.205 0.000 0.717 272 K HN 0.215 nan 8.250 nan 0.000 0.442 273 L N 1.288 122.410 121.223 -0.169 0.000 2.093 273 L HA -0.162 4.179 4.340 0.001 0.000 0.208 273 L C 2.640 179.210 176.870 -0.499 0.000 1.085 273 L CA 1.148 55.835 54.840 -0.254 0.000 0.755 273 L CB -0.329 41.734 42.059 0.006 0.000 0.904 273 L HN 0.174 nan 8.230 nan 0.000 0.435 274 K N 0.515 120.411 120.400 -0.840 0.000 2.103 274 K HA -0.193 4.128 4.320 0.001 0.000 0.207 274 K C 2.010 178.307 176.600 -0.505 0.000 1.048 274 K CA 1.324 56.891 56.287 -1.201 0.000 0.930 274 K CB -0.029 31.927 32.500 -0.907 0.000 0.716 274 K HN 0.288 nan 8.250 nan 0.000 0.444 275 L N -0.181 120.866 121.223 -0.294 0.000 2.240 275 L HA -0.026 4.314 4.340 0.001 0.000 0.211 275 L C 1.653 178.415 176.870 -0.180 0.000 1.106 275 L CA 0.697 55.460 54.840 -0.129 0.000 0.793 275 L CB -0.005 42.100 42.059 0.076 0.000 0.927 275 L HN 0.040 nan 8.230 nan 0.000 0.446 276 R N -1.444 118.860 120.500 -0.326 0.000 2.586 276 R HA 0.072 4.412 4.340 0.001 0.000 0.336 276 R C 1.428 177.536 176.300 -0.320 0.000 1.060 276 R CA -0.147 55.713 56.100 -0.400 0.000 1.079 276 R CB -0.023 29.872 30.300 -0.675 0.000 1.317 276 R HN 0.324 nan 8.270 nan 0.000 0.568 277 H N 1.891 120.801 119.070 -0.268 0.000 2.267 277 H HA -0.170 4.387 4.556 0.001 0.000 0.297 277 H C 1.574 176.859 175.328 -0.071 0.000 1.080 277 H CA 1.946 57.931 56.048 -0.104 0.000 1.278 277 H CB 0.499 30.285 29.762 0.041 0.000 1.365 277 H HN -0.038 nan 8.280 nan 0.000 0.489 278 K N 0.482 120.915 120.400 0.055 0.000 2.077 278 K HA -0.185 4.136 4.320 0.001 0.000 0.213 278 K C 2.235 178.789 176.600 -0.077 0.000 1.051 278 K CA 2.357 58.648 56.287 0.008 0.000 0.929 278 K CB -0.058 32.463 32.500 0.036 0.000 0.715 278 K HN 0.602 nan 8.250 nan 0.000 0.451 279 E N -1.504 118.647 120.200 -0.083 0.000 2.318 279 E HA -0.129 4.221 4.350 0.001 0.000 0.193 279 E C 1.779 178.340 176.600 -0.065 0.000 0.998 279 E CA 0.852 57.214 56.400 -0.064 0.000 0.859 279 E CB -0.344 29.319 29.700 -0.062 0.000 0.812 279 E HN 0.567 nan 8.360 nan 0.000 0.492 280 H N 0.853 119.711 119.070 -0.353 0.000 2.299 280 H HA -0.013 4.543 4.556 0.001 0.000 0.302 280 H C 2.184 177.073 175.328 -0.733 0.000 1.078 280 H CA 0.925 56.607 56.048 -0.609 0.000 1.323 280 H CB 0.276 29.590 29.762 -0.746 0.000 1.381 280 H HN 0.060 nan 8.280 nan 0.000 0.498 281 I N 1.285 121.574 120.570 -0.470 0.000 2.145 281 I HA -0.285 3.885 4.170 0.001 0.000 0.244 281 I C 2.763 178.820 176.117 -0.100 0.000 1.075 281 I CA 1.269 62.396 61.300 -0.289 0.000 1.332 281 I CB -1.364 36.483 38.000 -0.256 0.000 1.033 281 I HN 0.216 nan 8.210 nan 0.000 0.410 282 A N 0.080 122.847 122.820 -0.088 0.000 2.076 282 A HA 0.003 4.323 4.320 0.001 0.000 0.220 282 A C 2.150 179.740 177.584 0.011 0.000 1.160 282 A CA 1.834 53.857 52.037 -0.023 0.000 0.653 282 A CB -0.476 18.510 19.000 -0.024 0.000 0.801 282 A HN 0.468 nan 8.150 nan 0.000 0.455 283 A N -2.932 119.896 122.820 0.014 0.000 2.508 283 A HA 0.418 4.738 4.320 0.001 0.000 0.257 283 A C 0.885 178.600 177.584 0.219 0.000 1.226 283 A CA -0.318 51.766 52.037 0.078 0.000 0.947 283 A CB -0.174 18.845 19.000 0.032 0.000 1.079 283 A HN 0.526 nan 8.150 nan 0.000 0.531 284 Y N 0.941 121.217 120.300 -0.040 0.000 2.496 284 Y HA 0.351 4.902 4.550 0.001 0.000 0.313 284 Y C 1.265 177.157 175.900 -0.014 0.000 1.184 284 Y CA 0.208 58.288 58.100 -0.033 0.000 1.275 284 Y CB 0.111 38.559 38.460 -0.020 0.000 1.103 284 Y HN 0.508 nan 8.280 nan 0.000 0.513 285 G N 1.816 110.687 108.800 0.117 0.000 2.712 285 G HA2 -0.184 3.777 3.960 0.001 0.000 0.686 285 G HA3 -0.184 3.777 3.960 0.001 0.000 0.686 285 G C -0.857 174.084 174.900 0.069 0.000 1.181 285 G CA -0.868 44.270 45.100 0.064 0.000 0.762 285 G HN 0.357 nan 8.290 nan 0.000 0.641 286 E N 0.732 120.967 120.200 0.058 0.000 2.277 286 E HA 0.618 4.969 4.350 0.001 0.000 0.274 286 E C 1.136 177.768 176.600 0.054 0.000 1.022 286 E CA -0.370 56.063 56.400 0.056 0.000 0.853 286 E CB 1.623 31.353 29.700 0.050 0.000 1.086 286 E HN 2.414 nan 8.360 nan 0.000 0.397 287 G N 2.687 111.519 108.800 0.053 0.000 2.175 287 G HA2 -0.377 3.584 3.960 0.001 0.000 0.244 287 G HA3 -0.377 3.584 3.960 0.001 0.000 0.244 287 G C 0.732 175.668 174.900 0.059 0.000 0.982 287 G CA 0.369 45.501 45.100 0.053 0.000 0.641 287 G HN 0.744 nan 8.290 nan 0.000 0.527 288 N N 0.412 119.152 118.700 0.067 0.000 2.272 288 N HA -0.093 4.648 4.740 0.001 0.000 0.185 288 N C 1.978 177.535 175.510 0.079 0.000 1.014 288 N CA 1.548 54.645 53.050 0.078 0.000 0.870 288 N CB -0.060 38.484 38.487 0.096 0.000 0.975 288 N HN 0.659 nan 8.380 nan 0.000 0.433 289 E N 0.424 120.667 120.200 0.072 0.000 2.209 289 E HA -0.178 4.173 4.350 0.001 0.000 0.196 289 E C 1.575 178.219 176.600 0.073 0.000 0.993 289 E CA 0.986 57.429 56.400 0.071 0.000 0.819 289 E CB -0.052 29.685 29.700 0.062 0.000 0.745 289 E HN 0.384 nan 8.360 nan 0.000 0.477 290 R N 0.099 120.641 120.500 0.070 0.000 2.200 290 R HA 0.131 4.472 4.340 0.001 0.000 0.208 290 R C 2.283 178.632 176.300 0.080 0.000 1.033 290 R CA 0.775 56.918 56.100 0.072 0.000 1.000 290 R CB -0.036 30.301 30.300 0.063 0.000 0.906 290 R HN 0.092 nan 8.270 nan 0.000 0.462 291 R N 1.082 121.631 120.500 0.082 0.000 2.055 291 R HA 0.085 4.426 4.340 0.001 0.000 0.221 291 R C 0.347 176.712 176.300 0.109 0.000 1.154 291 R CA 0.437 56.592 56.100 0.090 0.000 0.975 291 R CB -0.001 30.348 30.300 0.082 0.000 0.869 291 R HN 0.024 nan 8.270 nan 0.000 0.437 292 L N 2.950 124.236 121.223 0.105 0.000 2.536 292 L HA 0.092 4.433 4.340 0.001 0.000 0.282 292 L C 0.581 177.509 176.870 0.096 0.000 1.174 292 L CA -0.015 54.890 54.840 0.108 0.000 0.989 292 L CB 0.953 43.083 42.059 0.119 0.000 1.311 292 L HN 0.492 nan 8.230 nan 0.000 0.455 293 T N -3.338 111.272 114.554 0.093 0.000 2.975 293 T HA 0.283 4.633 4.350 0.001 0.000 0.257 293 T C 1.332 176.059 174.700 0.046 0.000 1.003 293 T CA 0.370 62.515 62.100 0.076 0.000 0.932 293 T CB 1.012 69.936 68.868 0.093 0.000 1.087 293 T HN 0.645 nan 8.240 nan 0.000 0.512 294 G N 1.544 110.368 108.800 0.040 0.000 2.234 294 G HA2 -0.214 3.747 3.960 0.001 0.000 0.235 294 G HA3 -0.214 3.747 3.960 0.001 0.000 0.235 294 G C 0.208 175.093 174.900 -0.025 0.000 0.997 294 G CA -0.121 44.983 45.100 0.008 0.000 0.623 294 G HN 0.693 nan 8.290 nan 0.000 0.514 295 R N -0.538 119.937 120.500 -0.042 0.000 2.691 295 R HA 0.616 4.957 4.340 0.001 0.000 0.259 295 R C 0.730 176.982 176.300 -0.080 0.000 1.048 295 R CA -0.500 55.500 56.100 -0.167 0.000 1.086 295 R CB 0.322 30.413 30.300 -0.347 0.000 1.166 295 R HN 0.386 nan 8.270 nan 0.000 0.526 296 H N 1.462 120.530 119.070 -0.003 0.000 2.770 296 H HA -0.158 4.398 4.556 0.001 0.000 0.309 296 H C -0.666 174.675 175.328 0.021 0.000 1.206 296 H CA 1.101 57.154 56.048 0.008 0.000 1.147 296 H CB -1.561 28.219 29.762 0.030 0.000 1.422 296 H HN 0.882 nan 8.280 nan 0.000 0.420 297 E N -1.951 118.292 120.200 0.072 0.000 2.694 297 E HA -0.192 4.159 4.350 0.001 0.000 0.272 297 E C 0.320 176.963 176.600 0.071 0.000 1.040 297 E CA 1.013 57.446 56.400 0.054 0.000 0.809 297 E CB -1.436 28.298 29.700 0.057 0.000 1.389 297 E HN 0.776 nan 8.360 nan 0.000 0.413 298 T N -3.174 111.422 114.554 0.070 0.000 2.926 298 T HA 0.806 5.157 4.350 0.001 0.000 0.289 298 T C -0.114 174.610 174.700 0.039 0.000 1.054 298 T CA -0.410 61.734 62.100 0.073 0.000 1.015 298 T CB 2.401 71.332 68.868 0.106 0.000 1.167 298 T HN 0.375 nan 8.240 nan 0.000 0.526 299 A N 0.731 123.576 122.820 0.042 0.000 2.325 299 A HA 0.645 4.965 4.320 0.001 0.000 0.333 299 A C -0.188 177.430 177.584 0.056 0.000 1.155 299 A CA -0.723 51.329 52.037 0.025 0.000 0.814 299 A CB 0.655 19.649 19.000 -0.009 0.000 1.206 299 A HN 1.002 nan 8.150 nan 0.000 0.482 300 D N 0.864 121.291 120.400 0.045 0.000 2.525 300 D HA 0.070 4.711 4.640 0.001 0.000 0.235 300 D C 1.227 177.592 176.300 0.109 0.000 1.137 300 D CA 0.337 54.376 54.000 0.065 0.000 0.868 300 D CB 0.262 41.087 40.800 0.042 0.000 1.180 300 D HN 0.367 nan 8.370 nan 0.000 0.465 301 I N 2.021 122.670 120.570 0.131 0.000 2.264 301 I HA -0.230 3.940 4.170 0.001 0.000 0.248 301 I C 1.787 178.065 176.117 0.270 0.000 1.111 301 I CA 0.857 62.273 61.300 0.193 0.000 1.382 301 I CB -0.483 37.600 38.000 0.138 0.000 1.060 301 I HN 0.361 nan 8.210 nan 0.000 0.418 302 N N 0.585 119.379 118.700 0.157 0.000 2.300 302 N HA -0.027 4.713 4.740 0.001 0.000 0.179 302 N C 1.113 176.653 175.510 0.050 0.000 1.016 302 N CA 1.361 54.486 53.050 0.124 0.000 0.876 302 N CB -0.276 38.258 38.487 0.077 0.000 0.979 302 N HN 0.552 nan 8.380 nan 0.000 0.432 303 T N -1.866 112.696 114.554 0.012 0.000 2.918 303 T HA 0.444 4.794 4.350 0.001 0.000 0.283 303 T C -0.381 174.217 174.700 -0.170 0.000 1.001 303 T CA -0.775 61.295 62.100 -0.050 0.000 1.041 303 T CB 1.435 70.296 68.868 -0.011 0.000 1.028 303 T HN 0.035 nan 8.240 nan 0.000 0.511 304 F N 1.795 121.546 119.950 -0.330 0.000 2.495 304 F HA 0.622 5.150 4.527 0.001 0.000 0.327 304 F C -0.284 175.487 175.800 -0.049 0.000 1.103 304 F CA -0.293 57.539 58.000 -0.279 0.000 0.949 304 F CB 1.678 40.470 39.000 -0.346 0.000 1.142 304 F HN 1.009 nan 8.300 nan 0.000 0.457 305 S N 5.507 121.002 115.700 -0.341 0.000 2.579 305 S HA 0.679 5.150 4.470 0.001 0.000 0.272 305 S C -1.606 172.933 174.600 -0.101 0.000 1.141 305 S CA -0.851 57.311 58.200 -0.064 0.000 0.843 305 S CB 2.036 65.196 63.200 -0.067 0.000 1.122 305 S HN 0.984 nan 8.310 nan 0.000 0.468 306 W N 0.380 121.643 121.300 -0.062 0.000 3.062 306 W HA 0.837 5.497 4.660 0.001 0.000 0.336 306 W C -0.620 175.904 176.519 0.008 0.000 1.224 306 W CA -0.781 56.544 57.345 -0.033 0.000 1.159 306 W CB 0.971 30.465 29.460 0.057 0.000 1.454 306 W HN 1.311 nan 8.180 nan 0.000 0.569 307 G N -0.283 108.513 108.800 -0.006 0.000 2.488 307 G HA2 0.407 4.367 3.960 0.001 0.000 0.301 307 G HA3 0.407 4.367 3.960 0.001 0.000 0.301 307 G C -1.216 173.728 174.900 0.074 0.000 1.339 307 G CA -0.223 44.748 45.100 -0.216 0.000 0.803 307 G HN 0.469 nan 8.290 nan 0.000 0.482 308 V N 0.485 120.408 119.914 0.016 0.000 2.339 308 V HA 0.330 4.451 4.120 0.001 0.000 0.234 308 V C 2.515 178.645 176.094 0.060 0.000 1.053 308 V CA 2.046 64.401 62.300 0.091 0.000 1.042 308 V CB -0.183 31.683 31.823 0.070 0.000 0.678 308 V HN 1.156 nan 8.190 nan 0.000 0.475 309 A N 0.599 123.431 122.820 0.020 0.000 2.684 309 A HA 0.271 4.592 4.320 0.001 0.000 0.288 309 A C 0.492 178.078 177.584 0.004 0.000 1.337 309 A CA -0.081 51.966 52.037 0.016 0.000 0.946 309 A CB -0.786 18.217 19.000 0.005 0.000 1.093 309 A HN 0.438 nan 8.150 nan 0.000 0.543 310 N N 0.703 119.406 118.700 0.005 0.000 2.469 310 N HA 0.182 4.923 4.740 0.001 0.000 0.239 310 N C 0.726 176.228 175.510 -0.013 0.000 1.053 310 N CA -0.228 52.813 53.050 -0.016 0.000 0.937 310 N CB 0.349 38.813 38.487 -0.038 0.000 1.163 310 N HN 0.338 nan 8.380 nan 0.000 0.509 311 R N 1.600 122.088 120.500 -0.020 0.000 2.307 311 R HA 0.068 4.409 4.340 0.001 0.000 0.199 311 R C 1.369 177.654 176.300 -0.025 0.000 1.000 311 R CA 0.679 56.764 56.100 -0.025 0.000 1.023 311 R CB 0.245 30.532 30.300 -0.022 0.000 0.908 311 R HN 0.515 nan 8.270 nan 0.000 0.473 312 G N -0.151 108.631 108.800 -0.030 0.000 2.985 312 G HA2 0.182 4.143 3.960 0.001 0.000 0.209 312 G HA3 0.182 4.143 3.960 0.001 0.000 0.209 312 G C 0.184 175.062 174.900 -0.036 0.000 1.165 312 G CA 0.104 45.185 45.100 -0.031 0.000 0.776 312 G HN 0.272 nan 8.290 nan 0.000 0.541 313 A N -0.585 122.212 122.820 -0.039 0.000 2.269 313 A HA 0.710 5.030 4.320 0.001 0.000 0.327 313 A C 1.393 178.935 177.584 -0.070 0.000 1.112 313 A CA -0.020 51.983 52.037 -0.056 0.000 0.865 313 A CB 1.150 20.128 19.000 -0.037 0.000 1.227 313 A HN 0.044 nan 8.150 nan 0.000 0.498 314 S N -1.165 114.435 115.700 -0.167 0.000 2.387 314 S HA 0.084 4.554 4.470 0.001 0.000 0.226 314 S C 0.545 175.077 174.600 -0.114 0.000 1.026 314 S CA 0.960 59.032 58.200 -0.212 0.000 0.972 314 S CB -0.077 62.806 63.200 -0.528 0.000 0.814 314 S HN 0.505 nan 8.310 nan 0.000 0.477 315 V N 1.020 120.892 119.914 -0.070 0.000 2.823 315 V HA 0.550 4.671 4.120 0.001 0.000 0.312 315 V C -0.334 175.891 176.094 0.217 0.000 1.072 315 V CA -1.001 61.394 62.300 0.158 0.000 0.937 315 V CB 2.052 34.038 31.823 0.272 0.000 1.013 315 V HN 0.220 nan 8.190 nan 0.000 0.430 316 R N 2.417 123.059 120.500 0.238 0.000 2.621 316 R HA 0.811 5.151 4.340 0.001 0.000 0.292 316 R C -2.171 174.284 176.300 0.258 0.000 0.969 316 R CA -0.437 55.791 56.100 0.212 0.000 0.887 316 R CB 2.220 32.584 30.300 0.106 0.000 1.180 316 R HN 0.490 nan 8.270 nan 0.000 0.450 317 V N 3.495 123.559 119.914 0.249 0.000 2.409 317 V HA 0.433 4.553 4.120 0.001 0.000 0.291 317 V C 0.758 176.882 176.094 0.051 0.000 1.020 317 V CA -0.668 61.740 62.300 0.181 0.000 0.848 317 V CB 1.442 33.428 31.823 0.273 0.000 0.990 317 V HN 0.980 nan 8.190 nan 0.000 0.430 318 G N 3.771 112.527 108.800 -0.074 0.000 2.391 318 G HA2 0.060 4.021 3.960 0.001 0.000 0.234 318 G HA3 0.060 4.021 3.960 0.001 0.000 0.234 318 G C 0.969 175.811 174.900 -0.098 0.000 1.284 318 G CA -0.252 44.788 45.100 -0.100 0.000 0.873 318 G HN 0.636 nan 8.290 nan 0.000 0.549 319 R N 0.898 121.368 120.500 -0.050 0.000 2.096 319 R HA -0.127 4.214 4.340 0.001 0.000 0.240 319 R C 2.265 178.515 176.300 -0.084 0.000 1.139 319 R CA 1.613 57.682 56.100 -0.051 0.000 0.952 319 R CB -0.629 29.659 30.300 -0.021 0.000 0.854 319 R HN 0.865 nan 8.270 nan 0.000 0.436 320 E N -0.200 119.953 120.200 -0.077 0.000 2.058 320 E HA -0.184 4.167 4.350 0.001 0.000 0.194 320 E C 1.747 178.268 176.600 -0.131 0.000 0.997 320 E CA 2.112 58.466 56.400 -0.076 0.000 0.801 320 E CB -0.003 29.676 29.700 -0.034 0.000 0.746 320 E HN 0.458 nan 8.360 nan 0.000 0.450 321 T N -1.335 113.091 114.554 -0.212 0.000 2.995 321 T HA -0.107 4.243 4.350 0.001 0.000 0.269 321 T C 1.720 176.188 174.700 -0.387 0.000 1.091 321 T CA 1.252 63.194 62.100 -0.264 0.000 1.128 321 T CB 0.048 68.721 68.868 -0.325 0.000 0.891 321 T HN 0.190 nan 8.240 nan 0.000 0.492 322 E N 0.639 120.596 120.200 -0.405 0.000 2.047 322 E HA -0.195 4.156 4.350 0.001 0.000 0.191 322 E C 2.320 178.731 176.600 -0.314 0.000 0.987 322 E CA 0.929 56.995 56.400 -0.558 0.000 0.799 322 E CB -0.262 29.268 29.700 -0.283 0.000 0.752 322 E HN 0.681 nan 8.360 nan 0.000 0.449 323 Q N -0.005 119.692 119.800 -0.171 0.000 2.291 323 Q HA -0.062 4.278 4.340 0.001 0.000 0.205 323 Q C 1.051 177.006 176.000 -0.075 0.000 0.970 323 Q CA 0.911 56.661 55.803 -0.088 0.000 0.876 323 Q CB 0.059 28.764 28.738 -0.056 0.000 0.935 323 Q HN 0.342 nan 8.270 nan 0.000 0.455 324 N N -1.400 117.238 118.700 -0.103 0.000 2.236 324 N HA 0.072 4.813 4.740 0.001 0.000 0.196 324 N C 0.574 176.049 175.510 -0.057 0.000 1.114 324 N CA 0.314 53.325 53.050 -0.064 0.000 0.859 324 N CB 0.740 39.197 38.487 -0.049 0.000 0.982 324 N HN 0.310 nan 8.380 nan 0.000 0.493 325 G N 2.306 111.046 108.800 -0.099 0.000 2.186 325 G HA2 -0.340 3.621 3.960 0.001 0.000 0.266 325 G HA3 -0.340 3.621 3.960 0.001 0.000 0.266 325 G C -0.064 174.846 174.900 0.016 0.000 0.982 325 G CA 1.240 46.331 45.100 -0.015 0.000 0.670 325 G HN 0.532 nan 8.290 nan 0.000 0.533 326 K N -2.252 118.117 120.400 -0.051 0.000 2.550 326 K HA 0.732 5.052 4.320 0.001 0.000 0.252 326 K C 0.240 176.815 176.600 -0.040 0.000 0.943 326 K CA -0.471 55.806 56.287 -0.015 0.000 0.806 326 K CB 1.786 34.285 32.500 -0.001 0.000 1.289 326 K HN 1.204 nan 8.250 nan 0.000 0.435 327 G N 1.601 110.397 108.800 -0.007 0.000 2.570 327 G HA2 0.251 4.211 3.960 0.001 0.000 0.072 327 G HA3 0.251 4.211 3.960 0.001 0.000 0.072 327 G C -1.917 173.064 174.900 0.135 0.000 1.030 327 G CA 0.106 45.221 45.100 0.025 0.000 1.277 327 G HN 0.893 nan 8.290 nan 0.000 0.559 328 Y N -0.481 119.878 120.300 0.098 0.000 2.609 328 Y HA 0.813 5.363 4.550 0.001 0.000 0.336 328 Y C -1.004 175.036 175.900 0.234 0.000 1.129 328 Y CA -2.268 55.906 58.100 0.122 0.000 1.040 328 Y CB 0.932 39.423 38.460 0.052 0.000 1.310 328 Y HN 1.018 nan 8.280 nan 0.000 0.460 329 F N -0.546 119.597 119.950 0.322 0.000 2.598 329 F HA 0.762 5.289 4.527 0.001 0.000 0.327 329 F C -0.800 175.225 175.800 0.374 0.000 1.057 329 F CA -1.229 56.928 58.000 0.261 0.000 0.957 329 F CB 2.218 41.331 39.000 0.189 0.000 1.278 329 F HN 0.702 nan 8.300 nan 0.000 0.484 330 E N 1.761 122.175 120.200 0.356 0.000 2.114 330 E HA 0.117 4.468 4.350 0.001 0.000 0.266 330 E C -1.666 175.079 176.600 0.241 0.000 0.896 330 E CA -0.703 55.829 56.400 0.219 0.000 0.750 330 E CB 1.003 30.819 29.700 0.194 0.000 1.121 330 E HN 0.709 nan 8.360 nan 0.000 0.413 331 D N 4.264 124.783 120.400 0.198 0.000 2.365 331 D HA 0.076 4.717 4.640 0.001 0.000 0.237 331 D C 0.346 176.742 176.300 0.160 0.000 1.190 331 D CA -0.090 54.066 54.000 0.260 0.000 0.867 331 D CB 0.572 41.563 40.800 0.318 0.000 1.050 331 D HN 0.457 nan 8.370 nan 0.000 0.491 332 R N 3.015 123.570 120.500 0.091 0.000 2.320 332 R HA 0.166 4.507 4.340 0.001 0.000 0.211 332 R C 1.459 177.853 176.300 0.157 0.000 0.931 332 R CA -0.020 56.076 56.100 -0.006 0.000 1.071 332 R CB 0.569 30.761 30.300 -0.179 0.000 1.025 332 R HN 0.292 nan 8.270 nan 0.000 0.495 333 R N 0.726 121.363 120.500 0.228 0.000 2.127 333 R HA 0.050 4.391 4.340 0.001 0.000 0.217 333 R C -1.691 174.771 176.300 0.269 0.000 1.074 333 R CA 0.109 56.393 56.100 0.308 0.000 0.991 333 R CB -0.911 29.661 30.300 0.453 0.000 0.895 333 R HN 0.129 nan 8.270 nan 0.000 0.450 334 P HA 0.050 nan 4.420 nan 0.000 0.271 334 P C -0.849 176.407 177.300 -0.073 0.000 1.216 334 P CA 0.177 63.114 63.100 -0.272 0.000 0.771 334 P CB 1.166 32.506 31.700 -0.599 0.000 0.864 335 A N 2.616 125.412 122.820 -0.039 0.000 2.313 335 A HA 0.285 4.606 4.320 0.001 0.000 0.261 335 A C 1.571 179.111 177.584 -0.073 0.000 1.090 335 A CA 0.227 52.253 52.037 -0.017 0.000 0.807 335 A CB -0.276 18.738 19.000 0.023 0.000 1.055 335 A HN 0.582 nan 8.150 nan 0.000 0.492 336 S N 0.509 116.184 115.700 -0.041 0.000 2.442 336 S HA -0.174 4.297 4.470 0.001 0.000 0.236 336 S C 0.908 175.475 174.600 -0.056 0.000 1.007 336 S CA 1.292 59.471 58.200 -0.036 0.000 0.965 336 S CB -0.527 62.712 63.200 0.066 0.000 0.773 336 S HN 0.884 nan 8.310 nan 0.000 0.504 337 N N 1.250 119.930 118.700 -0.034 0.000 2.276 337 N HA 0.118 4.859 4.740 0.001 0.000 0.212 337 N C 0.449 175.894 175.510 -0.109 0.000 1.127 337 N CA -0.288 52.726 53.050 -0.061 0.000 0.834 337 N CB -0.420 38.094 38.487 0.045 0.000 1.014 337 N HN 0.471 nan 8.380 nan 0.000 0.491 338 M N 1.150 120.654 119.600 -0.160 0.000 2.250 338 M HA 0.023 4.504 4.480 0.001 0.000 0.337 338 M C -0.710 175.460 176.300 -0.217 0.000 1.161 338 M CA 0.453 55.649 55.300 -0.172 0.000 1.088 338 M CB 0.465 32.915 32.600 -0.250 0.000 1.639 338 M HN 0.003 nan 8.290 nan 0.000 0.447 339 D N 7.336 127.691 120.400 -0.075 0.000 2.316 339 D HA 0.276 4.917 4.640 0.001 0.000 0.245 339 D C -1.838 174.407 176.300 -0.091 0.000 1.171 339 D CA -1.897 52.120 54.000 0.027 0.000 0.856 339 D CB 1.256 42.216 40.800 0.266 0.000 1.090 339 D HN 0.400 nan 8.370 nan 0.000 0.476 340 P HA -0.183 nan 4.420 nan 0.000 0.218 340 P C 1.085 178.324 177.300 -0.101 0.000 1.149 340 P CA 0.900 63.811 63.100 -0.315 0.000 0.817 340 P CB 0.153 31.535 31.700 -0.529 0.000 0.785 341 Y N 0.375 120.740 120.300 0.109 0.000 2.114 341 Y HA -0.172 4.379 4.550 0.001 0.000 0.282 341 Y C 2.722 178.670 175.900 0.079 0.000 1.165 341 Y CA 0.738 58.922 58.100 0.140 0.000 1.148 341 Y CB -1.814 36.773 38.460 0.212 0.000 0.972 341 Y HN -0.233 nan 8.280 nan 0.000 0.504 342 V N -1.118 118.932 119.914 0.227 0.000 2.261 342 V HA -0.255 3.866 4.120 0.001 0.000 0.246 342 V C 2.313 178.428 176.094 0.034 0.000 1.047 342 V CA 1.726 64.092 62.300 0.111 0.000 1.015 342 V CB -0.920 30.962 31.823 0.099 0.000 0.642 342 V HN 0.231 nan 8.190 nan 0.000 0.446 343 V N -0.860 119.039 119.914 -0.025 0.000 2.427 343 V HA -0.242 3.878 4.120 0.001 0.000 0.248 343 V C 2.601 178.649 176.094 -0.076 0.000 1.051 343 V CA 2.512 64.761 62.300 -0.085 0.000 1.048 343 V CB -0.592 31.057 31.823 -0.290 0.000 0.666 343 V HN 0.615 nan 8.190 nan 0.000 0.456 344 T N -0.136 114.349 114.554 -0.116 0.000 2.777 344 T HA -0.143 4.207 4.350 0.001 0.000 0.266 344 T C 2.127 176.852 174.700 0.042 0.000 1.040 344 T CA 1.998 63.941 62.100 -0.262 0.000 1.141 344 T CB -0.154 68.413 68.868 -0.501 0.000 0.868 344 T HN 0.741 nan 8.240 nan 0.000 0.444 345 S N 0.489 116.245 115.700 0.093 0.000 2.388 345 S HA 0.018 4.489 4.470 0.001 0.000 0.223 345 S C 2.194 176.749 174.600 -0.075 0.000 1.034 345 S CA 0.945 59.077 58.200 -0.113 0.000 0.963 345 S CB -0.645 62.426 63.200 -0.215 0.000 0.827 345 S HN 0.484 nan 8.310 nan 0.000 0.481 346 M N 1.245 120.819 119.600 -0.043 0.000 2.144 346 M HA -0.062 4.418 4.480 0.001 0.000 0.260 346 M C 1.907 178.227 176.300 0.033 0.000 1.067 346 M CA 1.655 56.920 55.300 -0.058 0.000 1.095 346 M CB -0.444 32.047 32.600 -0.182 0.000 1.365 346 M HN 0.369 nan 8.290 nan 0.000 0.406 347 I N -0.260 120.350 120.570 0.066 0.000 2.252 347 I HA -0.255 3.916 4.170 0.001 0.000 0.245 347 I C 2.554 178.703 176.117 0.054 0.000 1.102 347 I CA 1.187 62.547 61.300 0.102 0.000 1.385 347 I CB -0.587 37.388 38.000 -0.042 0.000 1.064 347 I HN 0.377 nan 8.210 nan 0.000 0.414 348 A N 0.013 122.904 122.820 0.118 0.000 1.902 348 A HA -0.258 4.063 4.320 0.001 0.000 0.217 348 A C 2.328 180.004 177.584 0.154 0.000 1.181 348 A CA 1.773 53.945 52.037 0.225 0.000 0.623 348 A CB -0.594 18.552 19.000 0.243 0.000 0.818 348 A HN 0.447 nan 8.150 nan 0.000 0.443 349 E N -0.879 119.365 120.200 0.074 0.000 2.047 349 E HA -0.145 4.206 4.350 0.001 0.000 0.191 349 E C 1.778 178.464 176.600 0.144 0.000 0.987 349 E CA 1.608 58.056 56.400 0.079 0.000 0.799 349 E CB -0.128 29.586 29.700 0.023 0.000 0.752 349 E HN 0.523 nan 8.360 nan 0.000 0.449 350 T N -0.367 114.265 114.554 0.130 0.000 3.051 350 T HA -0.053 4.297 4.350 0.001 0.000 0.269 350 T C 1.506 176.335 174.700 0.215 0.000 1.127 350 T CA 1.229 63.387 62.100 0.097 0.000 1.107 350 T CB -0.022 68.840 68.868 -0.010 0.000 0.898 350 T HN 0.094 nan 8.240 nan 0.000 0.517 351 T N 0.102 114.797 114.554 0.235 0.000 3.000 351 T HA 0.381 4.732 4.350 0.001 0.000 0.248 351 T C 1.510 176.360 174.700 0.250 0.000 1.034 351 T CA 0.014 62.278 62.100 0.274 0.000 1.060 351 T CB 0.249 69.348 68.868 0.385 0.000 0.983 351 T HN 0.237 nan 8.240 nan 0.000 0.482 352 I N -0.426 120.282 120.570 0.229 0.000 3.523 352 I HA 0.091 4.262 4.170 0.001 0.000 0.244 352 I C 2.185 178.392 176.117 0.151 0.000 1.110 352 I CA 0.249 61.654 61.300 0.175 0.000 1.517 352 I CB -0.206 37.896 38.000 0.170 0.000 1.505 352 I HN -0.084 nan 8.210 nan 0.000 0.460 353 V N 0.398 120.404 119.914 0.155 0.000 2.233 353 V HA -0.258 3.863 4.120 0.001 0.000 0.247 353 V C 0.909 177.110 176.094 0.178 0.000 1.050 353 V CA 1.415 63.799 62.300 0.140 0.000 1.010 353 V CB -0.558 31.339 31.823 0.124 0.000 0.637 353 V HN 0.501 nan 8.190 nan 0.000 0.444 354 W N 1.429 122.745 121.300 0.027 0.000 2.158 354 W HA 0.398 5.058 4.660 0.001 0.000 0.339 354 W C 0.388 176.912 176.519 0.008 0.000 1.294 354 W CA 0.202 57.557 57.345 0.017 0.000 1.231 354 W CB 0.347 29.818 29.460 0.019 0.000 1.143 354 W HN -0.012 nan 8.180 nan 0.000 0.571 355 K N 0.000 120.004 120.400 -0.660 0.000 2.780 355 K HA 0.000 4.321 4.320 0.001 0.000 0.191 355 K CA 0.000 55.879 56.287 -0.680 0.000 0.838 355 K CB 0.000 32.305 32.500 -0.325 0.000 1.064 355 K HN 0.000 nan 8.250 nan 0.000 0.543