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 1hfk_1_C DATA FIRST_RESID 4 DATA SEQUENCE LPNIVILATG GTIAGSXXXX XXXXXXXXXX LGVDTLINAV PEVKKLANVK DATA SEQUENCE GEQFSNMASE NMTGDVVLKL SQRVNELLAR DDVDGVVITH GTDTVEESAY DATA SEQUENCE FLHLTVKSDK PVVFVAAMRP ATAISADGPM NLLEAVRVAG DKQSRGRGVM DATA SEQUENCE VVINDRIGSA RYITKTNAST LDTFRANEEG YLGVIIGNRI YYQNRIDKLH DATA SEQUENCE TTRSVFDVRG LTSLPKVDIL YGYQDDPEYL YDAAIQHGVK GIVYAGMGAG DATA SEQUENCE SVSVRGIAGM RKALEKGVVV MRSTRTGNGI VPPDEELPGL VSDSLNPAHA DATA SEQUENCE RILLMLALTR TSDPKVIQEY FHTY 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.868 176.870 -0.003 0.000 1.165 4 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 4 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 5 P HA 0.200 nan 4.420 nan 0.000 0.272 5 P C -1.287 176.009 177.300 -0.005 0.000 1.230 5 P CA -0.473 62.625 63.100 -0.003 0.000 0.788 5 P CB 0.411 32.110 31.700 -0.003 0.000 0.949 6 N N 2.368 121.065 118.700 -0.006 0.000 2.485 6 N HA 0.257 4.997 4.740 0.000 0.000 0.243 6 N C -0.714 174.790 175.510 -0.010 0.000 0.987 6 N CA -0.136 52.910 53.050 -0.007 0.000 0.940 6 N CB 0.599 39.083 38.487 -0.006 0.000 1.122 6 N HN 0.229 nan 8.380 nan 0.000 0.509 7 I N 2.196 122.758 120.570 -0.013 0.000 2.433 7 I HA 0.338 4.508 4.170 0.000 0.000 0.292 7 I C 0.146 176.250 176.117 -0.021 0.000 1.001 7 I CA -0.893 60.396 61.300 -0.019 0.000 1.119 7 I CB 1.752 39.740 38.000 -0.020 0.000 1.289 7 I HN -0.012 nan 8.210 nan 0.000 0.438 8 V N 7.080 126.977 119.914 -0.028 0.000 2.370 8 V HA 0.407 4.527 4.120 0.000 0.000 0.279 8 V C 0.338 176.407 176.094 -0.041 0.000 1.029 8 V CA -0.518 61.766 62.300 -0.027 0.000 0.870 8 V CB 1.721 33.528 31.823 -0.025 0.000 0.984 8 V HN 0.427 nan 8.190 nan 0.000 0.451 9 I N 6.261 126.812 120.570 -0.032 0.000 2.304 9 I HA 0.347 4.517 4.170 0.000 0.000 0.291 9 I C -0.329 175.769 176.117 -0.031 0.000 1.018 9 I CA -0.156 61.120 61.300 -0.040 0.000 1.260 9 I CB 0.974 38.959 38.000 -0.026 0.000 1.390 9 I HN 0.347 nan 8.210 nan 0.000 0.475 10 L N 6.473 127.661 121.223 -0.058 0.000 2.282 10 L HA 0.638 4.978 4.340 0.000 0.000 0.288 10 L C 0.256 177.120 176.870 -0.011 0.000 1.033 10 L CA -0.455 54.367 54.840 -0.029 0.000 0.807 10 L CB 1.575 43.575 42.059 -0.098 0.000 1.209 10 L HN 0.647 nan 8.230 nan 0.000 0.423 11 A N 1.427 124.274 122.820 0.045 0.000 2.312 11 A HA 0.628 4.948 4.320 0.000 0.000 0.328 11 A C 0.569 178.210 177.584 0.094 0.000 1.158 11 A CA -0.208 51.858 52.037 0.049 0.000 0.821 11 A CB 0.993 20.015 19.000 0.036 0.000 1.170 11 A HN 0.801 nan 8.150 nan 0.000 0.490 12 T N -1.377 113.215 114.554 0.062 0.000 3.043 12 T HA 0.538 4.888 4.350 0.000 0.000 0.272 12 T C 0.670 175.368 174.700 -0.003 0.000 0.990 12 T CA 0.626 62.766 62.100 0.066 0.000 0.897 12 T CB 0.027 68.907 68.868 0.020 0.000 1.111 12 T HN 1.459 nan 8.240 nan 0.000 0.529 13 G N 0.046 108.843 108.800 -0.005 0.000 2.846 13 G HA2 0.632 4.592 3.960 0.000 0.000 0.299 13 G HA3 0.632 4.592 3.960 0.000 0.000 0.299 13 G C 0.031 174.930 174.900 -0.002 0.000 1.242 13 G CA -0.242 44.847 45.100 -0.017 0.000 0.800 13 G HN 0.387 nan 8.290 nan 0.000 0.538 14 G N -1.174 107.625 108.800 -0.002 0.000 2.647 14 G HA2 0.415 4.375 3.960 0.000 0.000 0.271 14 G HA3 0.415 4.375 3.960 0.000 0.000 0.271 14 G C 0.335 175.240 174.900 0.009 0.000 1.300 14 G CA 0.779 45.881 45.100 0.003 0.000 0.997 14 G HN 0.796 nan 8.290 nan 0.000 0.533 15 T N -0.782 113.777 114.554 0.009 0.000 2.907 15 T HA 0.245 4.595 4.350 0.000 0.000 0.298 15 T C 1.585 176.295 174.700 0.015 0.000 1.017 15 T CA 0.009 62.116 62.100 0.011 0.000 1.118 15 T CB 0.303 69.176 68.868 0.008 0.000 0.948 15 T HN 0.563 nan 8.240 nan 0.000 0.531 16 I N 2.016 122.597 120.570 0.019 0.000 3.883 16 I HA 0.609 4.779 4.170 0.000 0.000 0.326 16 I C 0.477 176.605 176.117 0.018 0.000 1.283 16 I CA -0.496 60.819 61.300 0.023 0.000 1.161 16 I CB 0.089 38.108 38.000 0.032 0.000 1.012 16 I HN 0.504 nan 8.210 nan 0.000 0.421 17 A N 1.072 123.900 122.820 0.013 0.000 2.402 17 A HA 0.760 5.080 4.320 0.000 0.000 0.291 17 A C 0.062 177.650 177.584 0.007 0.000 1.051 17 A CA 0.020 52.063 52.037 0.010 0.000 0.716 17 A CB 0.556 19.561 19.000 0.008 0.000 1.223 17 A HN 0.870 nan 8.150 nan 0.000 0.425 18 G N 0.800 109.604 108.800 0.007 0.000 2.655 18 G HA2 0.337 4.297 3.960 0.000 0.000 0.680 18 G HA3 0.337 4.297 3.960 0.000 0.000 0.680 18 G C -0.187 174.716 174.900 0.005 0.000 1.302 18 G CA -0.226 44.877 45.100 0.005 0.000 0.872 18 G HN 1.544 nan 8.290 nan 0.000 0.540 35 G N 0.311 109.111 108.800 -0.000 0.000 5.206 35 G HA2 -0.359 3.601 3.960 0.000 0.000 0.328 35 G HA3 -0.359 3.601 3.960 0.000 0.000 0.328 35 G C 0.768 175.671 174.900 0.004 0.000 1.382 35 G CA 1.117 46.218 45.100 0.002 0.000 0.994 35 G HN 0.726 nan 8.290 nan 0.000 0.800 36 V N 1.821 121.739 119.914 0.006 0.000 2.970 36 V HA 0.073 4.193 4.120 0.000 0.000 0.260 36 V C 2.016 178.112 176.094 0.003 0.000 1.100 36 V CA 2.895 65.199 62.300 0.007 0.000 1.122 36 V CB -0.280 31.549 31.823 0.011 0.000 0.721 36 V HN 0.586 nan 8.190 nan 0.000 0.483 37 D N -1.001 119.400 120.400 0.002 0.000 2.301 37 D HA -0.028 4.613 4.640 0.000 0.000 0.206 37 D C 2.076 178.376 176.300 0.001 0.000 0.979 37 D CA 1.227 55.227 54.000 0.001 0.000 0.874 37 D CB 0.265 41.065 40.800 -0.000 0.000 0.968 37 D HN 0.413 nan 8.370 nan 0.000 0.510 38 T N 2.368 116.922 114.554 0.001 0.000 2.746 38 T HA -0.102 4.248 4.350 0.000 0.000 0.267 38 T C 1.902 176.603 174.700 0.002 0.000 1.039 38 T CA 0.341 62.441 62.100 0.001 0.000 1.142 38 T CB -0.099 68.770 68.868 0.002 0.000 0.866 38 T HN 0.092 nan 8.240 nan 0.000 0.444 39 L N 1.202 122.427 121.223 0.003 0.000 1.976 39 L HA -0.028 4.312 4.340 0.000 0.000 0.209 39 L C 2.246 179.116 176.870 0.001 0.000 1.071 39 L CA 1.960 56.802 54.840 0.003 0.000 0.746 39 L CB -0.928 41.134 42.059 0.004 0.000 0.890 39 L HN 0.304 nan 8.230 nan 0.000 0.432 40 I N 0.575 121.144 120.570 -0.000 0.000 2.454 40 I HA -0.270 3.900 4.170 0.000 0.000 0.254 40 I C 1.731 177.847 176.117 -0.002 0.000 1.156 40 I CA 0.794 62.093 61.300 -0.002 0.000 1.433 40 I CB -0.330 37.669 38.000 -0.002 0.000 1.082 40 I HN 0.390 nan 8.210 nan 0.000 0.432 41 N N 0.695 119.395 118.700 -0.001 0.000 2.392 41 N HA 0.097 4.837 4.740 0.000 0.000 0.177 41 N C 1.819 177.329 175.510 -0.000 0.000 1.066 41 N CA 0.889 53.939 53.050 -0.001 0.000 0.895 41 N CB 0.143 38.630 38.487 -0.001 0.000 0.988 41 N HN 0.263 nan 8.380 nan 0.000 0.457 42 A N 0.726 123.547 122.820 0.000 0.000 1.968 42 A HA -0.012 4.308 4.320 0.000 0.000 0.217 42 A C 1.137 178.721 177.584 0.000 0.000 1.169 42 A CA 0.944 52.981 52.037 0.001 0.000 0.638 42 A CB -0.122 18.880 19.000 0.002 0.000 0.812 42 A HN 0.109 nan 8.150 nan 0.000 0.446 43 V N -3.916 115.998 119.914 -0.000 0.000 2.260 43 V HA 0.371 4.491 4.120 0.000 0.000 0.263 43 V C -2.380 173.713 176.094 -0.002 0.000 1.036 43 V CA -1.574 60.725 62.300 -0.001 0.000 0.874 43 V CB 0.840 32.662 31.823 -0.002 0.000 1.116 43 V HN 0.055 nan 8.190 nan 0.000 0.454 44 P HA -0.114 nan 4.420 nan 0.000 0.218 44 P C 1.321 178.619 177.300 -0.003 0.000 1.148 44 P CA 1.425 64.523 63.100 -0.002 0.000 0.822 44 P CB 0.330 32.029 31.700 -0.002 0.000 0.784 45 E N -0.742 119.456 120.200 -0.003 0.000 2.219 45 E HA -0.136 4.214 4.350 0.000 0.000 0.198 45 E C 1.908 178.505 176.600 -0.005 0.000 0.998 45 E CA 0.786 57.184 56.400 -0.004 0.000 0.818 45 E CB -1.355 28.342 29.700 -0.004 0.000 0.741 45 E HN 0.093 nan 8.360 nan 0.000 0.477 46 V N 0.969 120.880 119.914 -0.005 0.000 2.490 46 V HA -0.244 3.876 4.120 0.000 0.000 0.250 46 V C 1.770 177.860 176.094 -0.007 0.000 1.061 46 V CA 1.645 63.941 62.300 -0.007 0.000 1.064 46 V CB -0.320 31.499 31.823 -0.007 0.000 0.670 46 V HN 0.262 nan 8.190 nan 0.000 0.461 47 K N -0.422 119.975 120.400 -0.005 0.000 2.515 47 K HA -0.137 4.183 4.320 0.000 0.000 0.196 47 K C 1.983 178.580 176.600 -0.005 0.000 1.038 47 K CA 0.609 56.893 56.287 -0.005 0.000 0.967 47 K CB -0.024 32.474 32.500 -0.004 0.000 0.780 47 K HN 0.227 nan 8.250 nan 0.000 0.483 48 K N 0.380 120.777 120.400 -0.005 0.000 2.166 48 K HA 0.080 4.400 4.320 0.000 0.000 0.201 48 K C 1.633 178.229 176.600 -0.006 0.000 1.052 48 K CA 0.502 56.786 56.287 -0.005 0.000 0.969 48 K CB 0.130 32.627 32.500 -0.005 0.000 0.761 48 K HN -0.042 nan 8.250 nan 0.000 0.459 49 L N -0.325 120.894 121.223 -0.007 0.000 2.217 49 L HA 0.175 4.515 4.340 0.000 0.000 0.211 49 L C 0.749 177.615 176.870 -0.007 0.000 1.107 49 L CA 0.831 55.666 54.840 -0.008 0.000 0.783 49 L CB -1.151 40.902 42.059 -0.009 0.000 0.919 49 L HN 0.090 nan 8.230 nan 0.000 0.442 50 A N -1.350 121.466 122.820 -0.007 0.000 2.511 50 A HA 0.491 4.811 4.320 0.000 0.000 0.293 50 A C -1.042 176.538 177.584 -0.006 0.000 1.098 50 A CA -0.702 51.331 52.037 -0.006 0.000 0.643 50 A CB 0.581 19.577 19.000 -0.007 0.000 1.302 50 A HN 0.090 nan 8.150 nan 0.000 0.446 51 N N 0.917 119.614 118.700 -0.006 0.000 2.426 51 N HA 0.461 5.201 4.740 0.000 0.000 0.257 51 N C -0.411 175.095 175.510 -0.007 0.000 1.002 51 N CA 0.017 53.064 53.050 -0.006 0.000 0.942 51 N CB 1.528 40.012 38.487 -0.005 0.000 1.112 51 N HN 0.965 nan 8.380 nan 0.000 0.499 52 V N -0.234 119.676 119.914 -0.007 0.000 2.547 52 V HA 0.609 4.729 4.120 0.000 0.000 0.299 52 V C -0.116 175.974 176.094 -0.007 0.000 1.040 52 V CA -0.737 61.558 62.300 -0.009 0.000 0.913 52 V CB 1.814 33.631 31.823 -0.010 0.000 0.992 52 V HN 0.352 nan 8.190 nan 0.000 0.449 53 K N 3.010 123.405 120.400 -0.007 0.000 2.345 53 K HA 0.700 5.020 4.320 0.000 0.000 0.255 53 K C -0.122 176.476 176.600 -0.003 0.000 0.934 53 K CA -0.382 55.903 56.287 -0.004 0.000 0.801 53 K CB 2.336 34.835 32.500 -0.002 0.000 1.137 53 K HN 1.106 nan 8.250 nan 0.000 0.424 54 G N 1.754 110.554 108.800 0.000 0.000 2.343 54 G HA2 0.296 4.256 3.960 0.000 0.000 0.319 54 G HA3 0.296 4.256 3.960 0.000 0.000 0.319 54 G C -1.134 173.773 174.900 0.011 0.000 1.126 54 G CA -0.222 44.880 45.100 0.003 0.000 0.889 54 G HN 0.602 nan 8.290 nan 0.000 0.457 55 E N 1.482 121.695 120.200 0.021 0.000 2.218 55 E HA 0.272 4.622 4.350 0.000 0.000 0.263 55 E C -0.855 175.781 176.600 0.060 0.000 0.879 55 E CA -0.776 55.648 56.400 0.040 0.000 0.762 55 E CB 1.621 31.355 29.700 0.056 0.000 1.166 55 E HN 0.336 nan 8.360 nan 0.000 0.415 56 Q N 4.761 124.588 119.800 0.045 0.000 2.423 56 Q HA 0.136 4.476 4.340 0.000 0.000 0.235 56 Q C -0.299 175.739 176.000 0.063 0.000 1.100 56 Q CA 0.040 55.871 55.803 0.047 0.000 0.908 56 Q CB 0.110 28.854 28.738 0.010 0.000 1.312 56 Q HN 0.720 nan 8.270 nan 0.000 0.497 57 F N 2.125 122.061 119.950 -0.024 0.000 2.128 57 F HA 0.006 4.533 4.527 -0.000 0.000 0.295 57 F C 0.507 176.293 175.800 -0.023 0.000 1.100 57 F CA 1.203 59.189 58.000 -0.023 0.000 1.260 57 F CB 0.359 39.345 39.000 -0.023 0.000 1.009 57 F HN 0.547 nan 8.300 nan 0.000 0.476 58 S N -1.097 114.642 115.700 0.065 0.000 2.752 58 S HA 0.436 4.906 4.470 0.000 0.000 0.284 58 S C -1.355 173.250 174.600 0.007 0.000 1.189 58 S CA -0.866 57.316 58.200 -0.031 0.000 0.835 58 S CB 1.693 64.937 63.200 0.074 0.000 1.192 58 S HN 0.203 nan 8.310 nan 0.000 0.506 59 N N 0.296 118.986 118.700 -0.016 0.000 2.827 59 N HA 0.504 5.244 4.740 0.000 0.000 0.240 59 N C -0.989 174.507 175.510 -0.023 0.000 1.352 59 N CA -0.230 52.810 53.050 -0.016 0.000 0.760 59 N CB 0.593 39.068 38.487 -0.021 0.000 1.426 59 N HN 0.956 nan 8.380 nan 0.000 0.561 60 M N 0.352 119.935 119.600 -0.029 0.000 2.732 60 M HA 0.688 5.168 4.480 0.000 0.000 0.272 60 M C -1.380 174.892 176.300 -0.047 0.000 1.203 60 M CA -1.136 54.145 55.300 -0.032 0.000 0.841 60 M CB 1.199 33.782 32.600 -0.028 0.000 1.685 60 M HN 0.130 nan 8.290 nan 0.000 0.492 61 A N 1.389 124.189 122.820 -0.034 0.000 2.477 61 A HA 0.431 4.751 4.320 0.000 0.000 0.246 61 A C 1.198 178.755 177.584 -0.045 0.000 1.078 61 A CA 0.234 52.252 52.037 -0.032 0.000 0.770 61 A CB 0.143 19.137 19.000 -0.011 0.000 1.011 61 A HN 1.228 nan 8.150 nan 0.000 0.494 62 S N 1.230 116.896 115.700 -0.056 0.000 2.462 62 S HA -0.198 4.272 4.470 0.000 0.000 0.243 62 S C 1.293 175.908 174.600 0.026 0.000 1.003 62 S CA 1.484 59.659 58.200 -0.042 0.000 0.970 62 S CB -0.329 62.912 63.200 0.069 0.000 0.762 62 S HN 0.859 nan 8.310 nan 0.000 0.510 63 E N 1.218 121.428 120.200 0.018 0.000 2.427 63 E HA -0.030 4.320 4.350 0.000 0.000 0.196 63 E C 0.534 177.139 176.600 0.008 0.000 1.028 63 E CA 0.475 56.886 56.400 0.018 0.000 0.864 63 E CB -0.412 29.294 29.700 0.011 0.000 0.813 63 E HN 0.560 nan 8.360 nan 0.000 0.514 64 N N 0.592 119.291 118.700 -0.001 0.000 2.187 64 N HA 0.093 4.833 4.740 0.000 0.000 0.212 64 N C -0.044 175.463 175.510 -0.006 0.000 1.152 64 N CA -0.190 52.856 53.050 -0.005 0.000 0.872 64 N CB 0.322 38.803 38.487 -0.011 0.000 1.025 64 N HN 0.185 nan 8.380 nan 0.000 0.514 65 M N 2.016 121.615 119.600 -0.002 0.000 2.219 65 M HA 0.097 4.577 4.480 0.000 0.000 0.353 65 M C 0.158 176.464 176.300 0.010 0.000 1.304 65 M CA -0.102 55.200 55.300 0.004 0.000 1.115 65 M CB 0.351 32.966 32.600 0.024 0.000 1.664 65 M HN 0.117 nan 8.290 nan 0.000 0.459 66 T N 1.720 116.275 114.554 0.000 0.000 2.912 66 T HA 0.661 5.011 4.350 0.000 0.000 0.288 66 T C 1.028 175.701 174.700 -0.045 0.000 1.030 66 T CA -0.531 61.563 62.100 -0.010 0.000 1.020 66 T CB 1.407 70.272 68.868 -0.005 0.000 1.056 66 T HN 0.752 nan 8.240 nan 0.000 0.480 67 G N 1.002 109.774 108.800 -0.047 0.000 2.505 67 G HA2 -0.236 3.724 3.960 0.000 0.000 0.220 67 G HA3 -0.236 3.724 3.960 0.000 0.000 0.220 67 G C 0.977 175.801 174.900 -0.127 0.000 1.145 67 G CA 0.993 46.034 45.100 -0.099 0.000 0.761 67 G HN 0.786 nan 8.290 nan 0.000 0.571 68 D N -0.190 120.181 120.400 -0.049 0.000 2.149 68 D HA -0.077 4.563 4.640 0.000 0.000 0.198 68 D C 2.724 179.006 176.300 -0.030 0.000 0.990 68 D CA 0.736 54.720 54.000 -0.028 0.000 0.839 68 D CB -0.248 40.551 40.800 -0.001 0.000 0.948 68 D HN 0.247 nan 8.370 nan 0.000 0.460 69 V N 0.012 119.915 119.914 -0.018 0.000 2.407 69 V HA -0.136 3.984 4.120 0.000 0.000 0.245 69 V C 2.489 178.595 176.094 0.020 0.000 1.041 69 V CA 0.746 63.080 62.300 0.056 0.000 1.040 69 V CB -0.281 31.592 31.823 0.085 0.000 0.671 69 V HN 0.069 nan 8.190 nan 0.000 0.455 70 V N -0.019 119.804 119.914 -0.151 0.000 2.490 70 V HA -0.227 3.893 4.120 0.000 0.000 0.250 70 V C 2.368 178.143 176.094 -0.532 0.000 1.061 70 V CA 1.775 63.867 62.300 -0.347 0.000 1.064 70 V CB -0.502 30.977 31.823 -0.573 0.000 0.670 70 V HN 0.474 nan 8.190 nan 0.000 0.461 71 L N -0.085 120.862 121.223 -0.459 0.000 2.056 71 L HA -0.072 4.268 4.340 0.000 0.000 0.207 71 L C 2.373 179.229 176.870 -0.023 0.000 1.078 71 L CA 1.909 56.604 54.840 -0.241 0.000 0.749 71 L CB -0.746 41.270 42.059 -0.072 0.000 0.901 71 L HN 0.125 nan 8.230 nan 0.000 0.433 72 K N -0.690 119.738 120.400 0.048 0.000 2.097 72 K HA -0.088 4.232 4.320 0.000 0.000 0.205 72 K C 2.052 178.764 176.600 0.187 0.000 1.050 72 K CA 1.050 57.451 56.287 0.190 0.000 0.938 72 K CB -0.741 31.936 32.500 0.295 0.000 0.718 72 K HN 0.248 nan 8.250 nan 0.000 0.442 73 L N 1.270 122.466 121.223 -0.045 0.000 1.994 73 L HA -0.144 4.196 4.340 0.000 0.000 0.208 73 L C 2.432 179.158 176.870 -0.240 0.000 1.071 73 L CA 1.908 56.403 54.840 -0.574 0.000 0.745 73 L CB -1.143 40.595 42.059 -0.535 0.000 0.892 73 L HN 0.136 nan 8.230 nan 0.000 0.431 74 S N -1.128 114.530 115.700 -0.070 0.000 2.374 74 S HA -0.302 4.168 4.470 0.000 0.000 0.227 74 S C 1.939 176.569 174.600 0.050 0.000 1.037 74 S CA 1.934 60.173 58.200 0.065 0.000 1.024 74 S CB -0.255 63.104 63.200 0.265 0.000 0.861 74 S HN 0.707 nan 8.310 nan 0.000 0.456 75 Q N -0.151 119.684 119.800 0.059 0.000 2.123 75 Q HA -0.010 4.330 4.340 0.000 0.000 0.199 75 Q C 2.399 178.427 176.000 0.046 0.000 0.966 75 Q CA 1.284 57.124 55.803 0.063 0.000 0.845 75 Q CB -0.215 28.572 28.738 0.081 0.000 0.907 75 Q HN 0.314 nan 8.270 nan 0.000 0.439 76 R N 0.711 121.236 120.500 0.041 0.000 2.096 76 R HA -0.089 4.251 4.340 0.000 0.000 0.235 76 R C 1.819 178.110 176.300 -0.015 0.000 1.127 76 R CA 1.219 57.349 56.100 0.050 0.000 0.968 76 R CB -0.677 29.698 30.300 0.125 0.000 0.861 76 R HN 0.134 nan 8.270 nan 0.000 0.440 77 V N 1.276 121.150 119.914 -0.068 0.000 2.379 77 V HA -0.176 3.944 4.120 0.000 0.000 0.245 77 V C 1.973 178.054 176.094 -0.022 0.000 1.044 77 V CA 1.878 64.138 62.300 -0.066 0.000 1.036 77 V CB -0.595 31.172 31.823 -0.093 0.000 0.664 77 V HN 0.379 nan 8.190 nan 0.000 0.453 78 N N 0.097 118.797 118.700 0.001 0.000 2.149 78 N HA -0.221 4.519 4.740 0.000 0.000 0.188 78 N C 1.934 177.450 175.510 0.010 0.000 1.019 78 N CA 1.775 54.832 53.050 0.011 0.000 0.857 78 N CB -0.128 38.373 38.487 0.024 0.000 0.997 78 N HN 0.684 nan 8.380 nan 0.000 0.426 79 E N 0.836 121.044 120.200 0.014 0.000 2.051 79 E HA -0.121 4.229 4.350 0.000 0.000 0.192 79 E C 2.150 178.756 176.600 0.010 0.000 0.991 79 E CA 0.719 57.129 56.400 0.017 0.000 0.799 79 E CB -0.037 29.680 29.700 0.029 0.000 0.748 79 E HN 0.261 nan 8.360 nan 0.000 0.449 80 L N 0.585 121.811 121.223 0.004 0.000 2.017 80 L HA -0.177 4.163 4.340 0.000 0.000 0.208 80 L C 2.554 179.421 176.870 -0.006 0.000 1.073 80 L CA 0.872 55.711 54.840 -0.002 0.000 0.745 80 L CB -0.303 41.749 42.059 -0.012 0.000 0.894 80 L HN 0.267 nan 8.230 nan 0.000 0.432 81 L N -0.425 120.793 121.223 -0.009 0.000 2.456 81 L HA -0.106 4.234 4.340 0.000 0.000 0.224 81 L C 2.367 179.235 176.870 -0.003 0.000 1.148 81 L CA 0.522 55.357 54.840 -0.008 0.000 0.825 81 L CB -0.600 41.454 42.059 -0.009 0.000 0.937 81 L HN 0.221 nan 8.230 nan 0.000 0.450 82 A N -0.076 122.744 122.820 0.000 0.000 2.251 82 A HA 0.083 4.403 4.320 0.000 0.000 0.209 82 A C 0.887 178.472 177.584 0.002 0.000 1.187 82 A CA -0.038 52.000 52.037 0.002 0.000 0.823 82 A CB -0.170 18.833 19.000 0.005 0.000 0.846 82 A HN 0.260 nan 8.150 nan 0.000 0.486 83 R N 0.472 120.972 120.500 0.001 0.000 2.312 83 R HA 0.282 4.622 4.340 0.000 0.000 0.311 83 R C -0.502 175.797 176.300 -0.001 0.000 1.004 83 R CA -0.636 55.464 56.100 0.001 0.000 0.902 83 R CB 0.842 31.142 30.300 0.001 0.000 1.073 83 R HN 0.112 nan 8.270 nan 0.000 0.457 84 D N 1.512 121.911 120.400 -0.000 0.000 2.263 84 D HA -0.157 4.483 4.640 0.000 0.000 0.208 84 D C 0.849 177.148 176.300 -0.002 0.000 0.971 84 D CA 1.358 55.358 54.000 -0.001 0.000 0.867 84 D CB 0.025 40.824 40.800 -0.001 0.000 0.929 84 D HN 0.594 nan 8.370 nan 0.000 0.492 85 D N -0.092 120.307 120.400 -0.001 0.000 2.325 85 D HA -0.008 4.632 4.640 0.000 0.000 0.225 85 D C -0.099 176.198 176.300 -0.004 0.000 1.096 85 D CA -0.152 53.847 54.000 -0.002 0.000 0.844 85 D CB 0.012 40.811 40.800 -0.001 0.000 0.925 85 D HN -0.088 nan 8.370 nan 0.000 0.513 86 V N 1.173 121.084 119.914 -0.004 0.000 2.443 86 V HA 0.169 4.289 4.120 0.000 0.000 0.293 86 V C 0.062 176.151 176.094 -0.008 0.000 1.021 86 V CA -0.698 61.598 62.300 -0.007 0.000 0.848 86 V CB 2.048 33.865 31.823 -0.009 0.000 0.998 86 V HN -0.050 nan 8.190 nan 0.000 0.424 87 D N 3.247 123.642 120.400 -0.008 0.000 2.366 87 D HA 0.300 4.940 4.640 0.000 0.000 0.205 87 D C 0.809 177.104 176.300 -0.009 0.000 1.022 87 D CA 0.988 54.983 54.000 -0.007 0.000 0.868 87 D CB 1.734 42.531 40.800 -0.004 0.000 0.953 87 D HN 0.732 nan 8.370 nan 0.000 0.514 88 G N -0.309 108.482 108.800 -0.015 0.000 2.466 88 G HA2 0.421 4.381 3.960 0.000 0.000 0.291 88 G HA3 0.421 4.381 3.960 0.000 0.000 0.291 88 G C -1.885 172.993 174.900 -0.037 0.000 1.460 88 G CA -0.502 44.584 45.100 -0.022 0.000 0.791 88 G HN -0.064 nan 8.290 nan 0.000 0.505 89 V N -0.190 119.690 119.914 -0.057 0.000 2.709 89 V HA 0.705 4.825 4.120 0.000 0.000 0.308 89 V C -0.394 175.626 176.094 -0.123 0.000 1.062 89 V CA -0.724 61.521 62.300 -0.091 0.000 0.901 89 V CB 1.888 33.640 31.823 -0.118 0.000 1.003 89 V HN 0.723 nan 8.190 nan 0.000 0.425 90 V N 5.697 125.535 119.914 -0.127 0.000 2.495 90 V HA 0.569 4.689 4.120 0.000 0.000 0.298 90 V C -0.443 175.531 176.094 -0.199 0.000 1.031 90 V CA -0.426 61.788 62.300 -0.143 0.000 0.871 90 V CB 1.859 33.634 31.823 -0.079 0.000 0.988 90 V HN 0.686 nan 8.190 nan 0.000 0.432 91 I N 4.048 124.432 120.570 -0.310 0.000 2.410 91 I HA 0.347 4.518 4.170 0.000 0.000 0.286 91 I C 0.437 176.478 176.117 -0.127 0.000 1.009 91 I CA -0.410 60.688 61.300 -0.335 0.000 1.111 91 I CB 2.207 39.722 38.000 -0.808 0.000 1.262 91 I HN 0.703 nan 8.210 nan 0.000 0.443 92 T N 2.230 116.773 114.554 -0.019 0.000 2.869 92 T HA 0.372 4.722 4.350 0.000 0.000 0.295 92 T C -0.410 174.392 174.700 0.171 0.000 0.987 92 T CA -0.238 61.901 62.100 0.066 0.000 1.109 92 T CB 1.265 70.155 68.868 0.037 0.000 0.932 92 T HN 0.581 nan 8.240 nan 0.000 0.518 93 H N 0.485 119.611 119.070 0.092 0.000 3.042 93 H HA 0.446 5.002 4.556 -0.000 0.000 0.346 93 H C 0.147 175.533 175.328 0.097 0.000 1.294 93 H CA -0.319 55.805 56.048 0.127 0.000 1.141 93 H CB 1.707 31.621 29.762 0.254 0.000 1.872 93 H HN 1.042 nan 8.280 nan 0.000 0.541 94 G N 0.329 109.220 108.800 0.152 0.000 2.544 94 G HA2 0.171 4.131 3.960 0.000 0.000 0.242 94 G HA3 0.171 4.131 3.960 0.000 0.000 0.242 94 G C 1.148 176.248 174.900 0.334 0.000 1.247 94 G CA 0.310 45.521 45.100 0.184 0.000 0.840 94 G HN 0.668 nan 8.290 nan 0.000 0.578 95 T N -1.270 113.439 114.554 0.258 0.000 2.904 95 T HA -0.101 4.249 4.350 0.000 0.000 0.267 95 T C 1.493 176.381 174.700 0.314 0.000 1.059 95 T CA 1.560 63.877 62.100 0.361 0.000 1.137 95 T CB -0.119 68.970 68.868 0.369 0.000 0.879 95 T HN 0.355 nan 8.240 nan 0.000 0.467 96 D N 2.310 122.824 120.400 0.191 0.000 2.149 96 D HA -0.070 4.570 4.640 0.000 0.000 0.198 96 D C 1.996 178.368 176.300 0.120 0.000 0.990 96 D CA 2.059 56.131 54.000 0.120 0.000 0.839 96 D CB -0.374 40.471 40.800 0.076 0.000 0.948 96 D HN 0.746 nan 8.370 nan 0.000 0.460 97 T N -3.106 111.549 114.554 0.169 0.000 3.209 97 T HA 0.169 4.519 4.350 0.000 0.000 0.295 97 T C 1.387 176.105 174.700 0.029 0.000 0.977 97 T CA -0.176 61.993 62.100 0.116 0.000 0.922 97 T CB 0.018 68.964 68.868 0.130 0.000 1.152 97 T HN -0.068 nan 8.240 nan 0.000 0.527 98 V N 2.623 122.521 119.914 -0.026 0.000 2.568 98 V HA -0.175 3.945 4.120 0.000 0.000 0.253 98 V C 2.542 178.348 176.094 -0.480 0.000 1.072 98 V CA 2.658 64.640 62.300 -0.530 0.000 1.084 98 V CB -0.407 31.235 31.823 -0.302 0.000 0.676 98 V HN 0.807 nan 8.190 nan 0.000 0.469 99 E N -0.886 119.200 120.200 -0.190 0.000 2.204 99 E HA -0.264 4.086 4.350 0.000 0.000 0.194 99 E C 1.868 178.236 176.600 -0.388 0.000 0.989 99 E CA 1.548 57.816 56.400 -0.220 0.000 0.824 99 E CB -0.313 29.375 29.700 -0.019 0.000 0.756 99 E HN 0.757 nan 8.360 nan 0.000 0.477 100 E N 0.973 121.004 120.200 -0.282 0.000 2.046 100 E HA -0.069 4.281 4.350 0.000 0.000 0.190 100 E C 2.234 178.754 176.600 -0.132 0.000 0.982 100 E CA 1.260 57.547 56.400 -0.189 0.000 0.800 100 E CB 0.100 29.752 29.700 -0.080 0.000 0.756 100 E HN 0.155 nan 8.360 nan 0.000 0.449 101 S N 0.711 116.268 115.700 -0.238 0.000 2.356 101 S HA -0.155 4.315 4.470 0.000 0.000 0.223 101 S C 2.110 176.463 174.600 -0.413 0.000 1.032 101 S CA 1.011 59.062 58.200 -0.248 0.000 1.005 101 S CB -0.209 62.819 63.200 -0.286 0.000 0.867 101 S HN 0.367 nan 8.310 nan 0.000 0.449 102 A N 0.388 122.658 122.820 -0.918 0.000 1.933 102 A HA -0.112 4.208 4.320 0.000 0.000 0.218 102 A C 1.988 179.450 177.584 -0.203 0.000 1.175 102 A CA 1.475 52.902 52.037 -1.017 0.000 0.628 102 A CB -0.859 17.487 19.000 -1.091 0.000 0.814 102 A HN 0.564 nan 8.150 nan 0.000 0.444 103 Y N -0.975 119.159 120.300 -0.278 0.000 2.293 103 Y HA -0.113 4.437 4.550 0.000 0.000 0.291 103 Y C 1.849 177.733 175.900 -0.027 0.000 1.137 103 Y CA 0.911 58.929 58.100 -0.136 0.000 1.202 103 Y CB -0.608 37.729 38.460 -0.205 0.000 0.990 103 Y HN 0.343 nan 8.280 nan 0.000 0.537 104 F N -0.081 119.747 119.950 -0.204 0.000 2.075 104 F HA -0.221 4.306 4.527 -0.000 0.000 0.297 104 F C 1.847 177.549 175.800 -0.163 0.000 1.113 104 F CA 1.709 59.565 58.000 -0.241 0.000 1.218 104 F CB -0.646 38.271 39.000 -0.138 0.000 0.984 104 F HN 0.023 nan 8.300 nan 0.000 0.472 105 L N -0.309 121.080 121.223 0.276 0.000 2.275 105 L HA -0.176 4.165 4.340 0.000 0.000 0.215 105 L C 2.252 179.198 176.870 0.126 0.000 1.119 105 L CA 1.542 56.526 54.840 0.240 0.000 0.790 105 L CB -1.231 41.034 42.059 0.343 0.000 0.919 105 L HN 0.251 nan 8.230 nan 0.000 0.443 106 H N -0.529 118.528 119.070 -0.022 0.000 2.387 106 H HA -0.103 4.453 4.556 0.000 0.000 0.299 106 H C 1.875 177.173 175.328 -0.051 0.000 1.090 106 H CA 1.715 57.751 56.048 -0.021 0.000 1.332 106 H CB 0.108 29.889 29.762 0.031 0.000 1.386 106 H HN 0.274 nan 8.280 nan 0.000 0.516 107 L N -0.706 120.405 121.223 -0.186 0.000 2.529 107 L HA 0.092 4.432 4.340 0.000 0.000 0.223 107 L C 1.840 178.607 176.870 -0.172 0.000 1.113 107 L CA 1.064 55.756 54.840 -0.247 0.000 0.861 107 L CB 0.155 41.837 42.059 -0.629 0.000 1.012 107 L HN 0.428 nan 8.230 nan 0.000 0.461 108 T N -4.885 109.572 114.554 -0.161 0.000 2.975 108 T HA 0.198 4.548 4.350 0.000 0.000 0.257 108 T C 0.555 175.257 174.700 0.005 0.000 1.003 108 T CA -0.115 61.936 62.100 -0.081 0.000 0.932 108 T CB 0.127 68.930 68.868 -0.109 0.000 1.087 108 T HN -0.102 nan 8.240 nan 0.000 0.512 109 V N 3.520 123.446 119.914 0.020 0.000 2.427 109 V HA 0.328 4.448 4.120 0.000 0.000 0.268 109 V C 0.128 176.232 176.094 0.017 0.000 1.046 109 V CA -0.587 61.730 62.300 0.030 0.000 0.970 109 V CB 0.771 32.619 31.823 0.042 0.000 1.001 109 V HN 0.271 nan 8.190 nan 0.000 0.476 110 K N 3.541 123.949 120.400 0.013 0.000 3.001 110 K HA 0.371 4.691 4.320 0.000 0.000 0.257 110 K C 0.023 176.626 176.600 0.006 0.000 1.290 110 K CA 0.146 56.437 56.287 0.006 0.000 1.252 110 K CB 0.575 33.076 32.500 0.001 0.000 1.656 110 K HN 0.608 nan 8.250 nan 0.000 0.351 111 S N -0.085 115.622 115.700 0.012 0.000 2.556 111 S HA 0.329 4.799 4.470 0.000 0.000 0.271 111 S C -0.477 174.134 174.600 0.019 0.000 1.135 111 S CA -0.619 57.587 58.200 0.010 0.000 0.858 111 S CB 1.305 64.509 63.200 0.006 0.000 1.114 111 S HN 0.222 nan 8.310 nan 0.000 0.468 112 D N 1.472 121.880 120.400 0.014 0.000 2.360 112 D HA 0.171 4.811 4.640 0.000 0.000 0.210 112 D C -0.070 176.236 176.300 0.010 0.000 1.047 112 D CA 0.334 54.346 54.000 0.019 0.000 0.854 112 D CB 0.305 41.111 40.800 0.011 0.000 0.936 112 D HN 0.447 nan 8.370 nan 0.000 0.514 113 K N 1.726 122.129 120.400 0.005 0.000 2.382 113 K HA 0.162 4.482 4.320 0.000 0.000 0.275 113 K C -2.482 174.118 176.600 0.000 0.000 1.009 113 K CA -1.317 54.970 56.287 0.000 0.000 0.970 113 K CB 0.264 32.761 32.500 -0.004 0.000 0.934 113 K HN -0.141 nan 8.250 nan 0.000 0.479 114 P HA -0.020 nan 4.420 nan 0.000 0.264 114 P C -1.032 176.262 177.300 -0.009 0.000 1.193 114 P CA -0.005 63.099 63.100 0.006 0.000 0.763 114 P CB 0.564 32.274 31.700 0.017 0.000 0.810 115 V N 5.426 125.341 119.914 0.001 0.000 2.357 115 V HA 0.198 4.318 4.120 0.000 0.000 0.281 115 V C -0.169 175.930 176.094 0.008 0.000 1.015 115 V CA -0.488 61.795 62.300 -0.027 0.000 0.827 115 V CB 1.797 33.629 31.823 0.013 0.000 1.018 115 V HN 0.197 nan 8.190 nan 0.000 0.432 116 V N 5.519 125.401 119.914 -0.054 0.000 2.357 116 V HA 0.504 4.624 4.120 0.000 0.000 0.284 116 V C -0.414 175.635 176.094 -0.075 0.000 1.018 116 V CA -0.556 61.743 62.300 -0.000 0.000 0.841 116 V CB 1.456 33.279 31.823 0.000 0.000 0.991 116 V HN 0.595 nan 8.190 nan 0.000 0.437 117 F N 3.757 123.673 119.950 -0.057 0.000 2.394 117 F HA 0.612 5.139 4.527 -0.000 0.000 0.340 117 F C 0.248 175.994 175.800 -0.090 0.000 1.105 117 F CA -0.194 57.761 58.000 -0.075 0.000 1.124 117 F CB 1.764 40.686 39.000 -0.130 0.000 1.145 117 F HN 0.307 nan 8.300 nan 0.000 0.505 118 V N 3.305 123.271 119.914 0.087 0.000 2.735 118 V HA 0.932 5.052 4.120 0.000 0.000 0.310 118 V C -0.945 175.179 176.094 0.050 0.000 1.061 118 V CA -0.378 61.937 62.300 0.025 0.000 0.913 118 V CB 1.524 33.348 31.823 0.002 0.000 1.005 118 V HN 0.950 nan 8.190 nan 0.000 0.428 119 A N 4.657 127.483 122.820 0.009 0.000 2.524 119 A HA 1.079 5.399 4.320 0.000 0.000 0.286 119 A C -0.664 176.955 177.584 0.057 0.000 1.203 119 A CA -0.315 51.756 52.037 0.056 0.000 0.736 119 A CB 1.953 20.988 19.000 0.058 0.000 1.322 119 A HN 2.164 nan 8.150 nan 0.000 0.424 120 A N -0.345 122.528 122.820 0.089 0.000 2.408 120 A HA 0.585 4.905 4.320 0.000 0.000 0.295 120 A C 0.076 177.722 177.584 0.103 0.000 1.040 120 A CA -0.438 51.648 52.037 0.081 0.000 0.707 120 A CB 0.964 19.997 19.000 0.056 0.000 1.235 120 A HN 0.668 nan 8.150 nan 0.000 0.418 121 M N 0.660 120.325 119.600 0.108 0.000 2.447 121 M HA 0.107 4.587 4.480 0.000 0.000 0.264 121 M C 0.725 177.063 176.300 0.063 0.000 1.095 121 M CA 1.237 56.597 55.300 0.100 0.000 1.125 121 M CB -0.650 32.011 32.600 0.103 0.000 1.389 121 M HN 0.704 nan 8.290 nan 0.000 0.459 122 R N 0.771 121.301 120.500 0.051 0.000 2.589 122 R HA 0.371 4.711 4.340 0.000 0.000 0.293 122 R C -2.227 174.092 176.300 0.032 0.000 0.963 122 R CA -1.718 54.404 56.100 0.035 0.000 0.905 122 R CB 0.872 31.190 30.300 0.029 0.000 1.144 122 R HN -0.005 nan 8.270 nan 0.000 0.459 123 P HA -0.095 nan 4.420 nan 0.000 0.266 123 P C 0.126 177.437 177.300 0.019 0.000 1.193 123 P CA 0.247 63.360 63.100 0.022 0.000 0.770 123 P CB 0.795 32.505 31.700 0.016 0.000 0.836 124 A N 3.483 126.313 122.820 0.018 0.000 1.958 124 A HA -0.205 4.115 4.320 0.000 0.000 0.221 124 A C 1.805 179.396 177.584 0.011 0.000 1.178 124 A CA 2.562 54.608 52.037 0.015 0.000 0.642 124 A CB -1.772 17.235 19.000 0.013 0.000 0.816 124 A HN 0.693 nan 8.150 nan 0.000 0.453 125 T N -2.996 111.563 114.554 0.010 0.000 3.188 125 T HA 0.616 4.966 4.350 0.000 0.000 0.250 125 T C 0.547 175.252 174.700 0.008 0.000 1.077 125 T CA 0.353 62.458 62.100 0.008 0.000 0.967 125 T CB -0.356 68.516 68.868 0.006 0.000 1.006 125 T HN 0.630 nan 8.240 nan 0.000 0.552 126 A N 1.249 124.075 122.820 0.010 0.000 2.287 126 A HA 0.671 4.991 4.320 0.000 0.000 0.273 126 A C 0.281 177.870 177.584 0.009 0.000 1.091 126 A CA -0.863 51.180 52.037 0.010 0.000 0.817 126 A CB 0.089 19.096 19.000 0.012 0.000 1.069 126 A HN 0.568 nan 8.150 nan 0.000 0.492 127 I N 1.055 121.629 120.570 0.008 0.000 2.618 127 I HA 0.042 4.212 4.170 0.000 0.000 0.284 127 I C 0.630 176.752 176.117 0.008 0.000 1.146 127 I CA 0.731 62.035 61.300 0.007 0.000 1.425 127 I CB 0.383 38.386 38.000 0.006 0.000 1.383 127 I HN 0.757 nan 8.210 nan 0.000 0.562 128 S N 3.929 119.633 115.700 0.008 0.000 3.706 128 S HA -0.176 4.294 4.470 0.000 0.000 0.363 128 S C 0.304 174.912 174.600 0.012 0.000 0.999 128 S CA 0.324 58.529 58.200 0.009 0.000 1.143 128 S CB -1.085 62.120 63.200 0.008 0.000 0.902 128 S HN 0.880 nan 8.310 nan 0.000 0.476 129 A N 1.442 124.270 122.820 0.012 0.000 2.511 129 A HA 0.381 4.701 4.320 0.000 0.000 0.242 129 A C 1.240 178.834 177.584 0.017 0.000 1.069 129 A CA 0.269 52.316 52.037 0.016 0.000 0.763 129 A CB 0.263 19.272 19.000 0.015 0.000 1.001 129 A HN 0.590 nan 8.150 nan 0.000 0.498 130 D N 2.397 122.811 120.400 0.023 0.000 2.354 130 D HA -0.003 4.637 4.640 0.000 0.000 0.209 130 D C 1.386 177.698 176.300 0.021 0.000 1.015 130 D CA 0.909 54.923 54.000 0.023 0.000 0.867 130 D CB -0.528 40.292 40.800 0.034 0.000 0.933 130 D HN 0.548 nan 8.370 nan 0.000 0.520 131 G N 2.056 110.869 108.800 0.023 0.000 2.446 131 G HA2 -0.191 3.769 3.960 0.000 0.000 0.217 131 G HA3 -0.191 3.769 3.960 0.000 0.000 0.217 131 G C -0.551 174.356 174.900 0.012 0.000 1.168 131 G CA 0.657 45.769 45.100 0.020 0.000 0.771 131 G HN 0.319 nan 8.290 nan 0.000 0.551 132 P HA -0.185 nan 4.420 nan 0.000 0.214 132 P C 2.028 179.329 177.300 0.002 0.000 1.169 132 P CA 1.565 64.668 63.100 0.005 0.000 0.908 132 P CB -0.113 31.590 31.700 0.004 0.000 0.791 133 M N -0.770 118.831 119.600 0.001 0.000 2.117 133 M HA -0.115 4.365 4.480 0.000 0.000 0.262 133 M C 1.457 177.753 176.300 -0.006 0.000 1.065 133 M CA 1.790 57.089 55.300 -0.003 0.000 1.114 133 M CB -1.087 31.511 32.600 -0.003 0.000 1.361 133 M HN -0.199 nan 8.290 nan 0.000 0.408 134 N N 0.265 118.963 118.700 -0.003 0.000 2.166 134 N HA -0.147 4.593 4.740 0.000 0.000 0.186 134 N C 1.640 177.144 175.510 -0.010 0.000 1.019 134 N CA 1.438 54.482 53.050 -0.009 0.000 0.856 134 N CB -0.699 37.787 38.487 -0.001 0.000 0.993 134 N HN 0.365 nan 8.380 nan 0.000 0.426 135 L N 0.685 121.905 121.223 -0.005 0.000 2.027 135 L HA 0.015 4.355 4.340 0.000 0.000 0.206 135 L C 2.035 178.898 176.870 -0.010 0.000 1.074 135 L CA 1.149 55.985 54.840 -0.007 0.000 0.745 135 L CB -0.891 41.167 42.059 -0.003 0.000 0.898 135 L HN 0.030 nan 8.230 nan 0.000 0.433 136 L N -0.075 121.143 121.223 -0.009 0.000 2.012 136 L HA -0.225 4.115 4.340 0.000 0.000 0.210 136 L C 2.439 179.300 176.870 -0.015 0.000 1.073 136 L CA 1.906 56.740 54.840 -0.011 0.000 0.748 136 L CB -0.687 41.366 42.059 -0.009 0.000 0.891 136 L HN 0.419 nan 8.230 nan 0.000 0.431 137 E N -0.814 119.375 120.200 -0.018 0.000 2.110 137 E HA -0.207 4.143 4.350 0.000 0.000 0.193 137 E C 2.162 178.749 176.600 -0.022 0.000 0.988 137 E CA 1.023 57.408 56.400 -0.024 0.000 0.804 137 E CB -0.290 29.391 29.700 -0.031 0.000 0.745 137 E HN 0.650 nan 8.360 nan 0.000 0.458 138 A N 0.936 123.745 122.820 -0.018 0.000 1.877 138 A HA -0.144 4.176 4.320 0.000 0.000 0.216 138 A C 2.503 180.079 177.584 -0.013 0.000 1.186 138 A CA 1.199 53.227 52.037 -0.014 0.000 0.620 138 A CB -0.632 18.358 19.000 -0.017 0.000 0.822 138 A HN 0.115 nan 8.150 nan 0.000 0.443 139 V N 0.030 119.935 119.914 -0.015 0.000 2.358 139 V HA -0.233 3.887 4.120 0.000 0.000 0.246 139 V C 2.631 178.720 176.094 -0.009 0.000 1.047 139 V CA 2.194 64.486 62.300 -0.014 0.000 1.035 139 V CB -0.835 30.980 31.823 -0.014 0.000 0.658 139 V HN 0.649 nan 8.190 nan 0.000 0.452 140 R N -0.124 120.369 120.500 -0.012 0.000 2.096 140 R HA -0.130 4.210 4.340 0.000 0.000 0.235 140 R C 2.192 178.490 176.300 -0.003 0.000 1.127 140 R CA 1.579 57.672 56.100 -0.013 0.000 0.968 140 R CB -0.232 30.055 30.300 -0.023 0.000 0.861 140 R HN 0.405 nan 8.270 nan 0.000 0.440 141 V N 0.823 120.738 119.914 0.002 0.000 2.379 141 V HA -0.163 3.957 4.120 0.000 0.000 0.245 141 V C 2.441 178.567 176.094 0.054 0.000 1.044 141 V CA 1.801 64.122 62.300 0.036 0.000 1.036 141 V CB -0.527 31.321 31.823 0.041 0.000 0.664 141 V HN 0.520 nan 8.190 nan 0.000 0.453 142 A N 0.365 123.200 122.820 0.025 0.000 1.972 142 A HA -0.073 4.247 4.320 0.000 0.000 0.219 142 A C 2.271 179.864 177.584 0.015 0.000 1.169 142 A CA 1.873 53.919 52.037 0.015 0.000 0.635 142 A CB -0.879 18.116 19.000 -0.009 0.000 0.810 142 A HN 0.553 nan 8.150 nan 0.000 0.446 143 G N -1.239 107.568 108.800 0.012 0.000 2.777 143 G HA2 0.044 4.004 3.960 0.000 0.000 0.211 143 G HA3 0.044 4.004 3.960 0.000 0.000 0.211 143 G C 0.378 175.288 174.900 0.018 0.000 1.149 143 G CA 0.347 45.453 45.100 0.009 0.000 0.785 143 G HN 0.491 nan 8.290 nan 0.000 0.536 144 D N 0.490 120.910 120.400 0.034 0.000 2.390 144 D HA 0.097 4.737 4.640 0.000 0.000 0.249 144 D C 0.908 177.239 176.300 0.052 0.000 1.144 144 D CA -0.311 53.716 54.000 0.045 0.000 0.880 144 D CB 0.929 41.771 40.800 0.071 0.000 1.182 144 D HN -0.157 nan 8.370 nan 0.000 0.451 145 K N 2.365 122.786 120.400 0.035 0.000 2.280 145 K HA -0.108 4.212 4.320 0.000 0.000 0.202 145 K C 1.514 178.130 176.600 0.028 0.000 1.047 145 K CA 0.810 57.112 56.287 0.025 0.000 0.942 145 K CB 0.143 32.652 32.500 0.014 0.000 0.739 145 K HN 0.514 nan 8.250 nan 0.000 0.457 146 Q N -0.279 119.557 119.800 0.060 0.000 2.435 146 Q HA 0.067 4.407 4.340 0.000 0.000 0.207 146 Q C 1.521 177.513 176.000 -0.014 0.000 0.956 146 Q CA 0.494 56.330 55.803 0.055 0.000 0.917 146 Q CB 0.144 28.977 28.738 0.158 0.000 0.997 146 Q HN 0.104 nan 8.270 nan 0.000 0.497 147 S N 0.162 115.895 115.700 0.055 0.000 2.527 147 S HA 0.071 4.541 4.470 0.000 0.000 0.222 147 S C 0.702 175.269 174.600 -0.055 0.000 0.985 147 S CA -0.010 58.194 58.200 0.008 0.000 0.921 147 S CB 0.203 63.488 63.200 0.141 0.000 0.772 147 S HN 0.283 nan 8.310 nan 0.000 0.529 148 R N 0.656 121.133 120.500 -0.039 0.000 2.734 148 R HA 0.285 4.625 4.340 0.000 0.000 0.266 148 R C 1.388 177.666 176.300 -0.037 0.000 1.044 148 R CA 0.747 56.831 56.100 -0.027 0.000 1.128 148 R CB -0.090 30.201 30.300 -0.015 0.000 1.010 148 R HN 0.307 nan 8.270 nan 0.000 0.461 149 G N 1.666 110.466 108.800 0.000 0.000 2.187 149 G HA2 -0.357 3.603 3.960 0.000 0.000 0.261 149 G HA3 -0.357 3.603 3.960 0.000 0.000 0.261 149 G C 0.669 175.615 174.900 0.077 0.000 1.000 149 G CA 0.696 45.825 45.100 0.048 0.000 0.718 149 G HN 0.669 nan 8.290 nan 0.000 0.519 150 R N 0.014 120.501 120.500 -0.022 0.000 2.334 150 R HA 0.437 4.777 4.340 0.000 0.000 0.216 150 R C 1.547 177.691 176.300 -0.260 0.000 0.905 150 R CA 0.573 56.626 56.100 -0.080 0.000 1.064 150 R CB 0.240 30.459 30.300 -0.135 0.000 1.046 150 R HN 1.402 nan 8.270 nan 0.000 0.508 151 G N 0.546 109.094 108.800 -0.419 0.000 2.757 151 G HA2 -0.237 3.723 3.960 0.000 0.000 0.638 151 G HA3 -0.237 3.723 3.960 0.000 0.000 0.638 151 G C -0.438 174.403 174.900 -0.098 0.000 1.344 151 G CA -0.818 43.867 45.100 -0.692 0.000 0.855 151 G HN -0.006 nan 8.290 nan 0.000 0.537 152 V N 1.083 121.107 119.914 0.182 0.000 2.715 152 V HA 0.530 4.650 4.120 0.000 0.000 0.299 152 V C 1.107 177.286 176.094 0.142 0.000 1.054 152 V CA 0.566 62.992 62.300 0.210 0.000 1.077 152 V CB 1.158 33.167 31.823 0.310 0.000 0.972 152 V HN 0.693 nan 8.190 nan 0.000 0.484 153 M N 3.965 123.651 119.600 0.142 0.000 2.664 153 M HA 0.623 5.103 4.480 0.000 0.000 0.314 153 M C -1.166 175.205 176.300 0.118 0.000 1.200 153 M CA -0.793 54.570 55.300 0.106 0.000 0.916 153 M CB 2.400 35.063 32.600 0.105 0.000 1.717 153 M HN 0.315 nan 8.290 nan 0.000 0.470 154 V N 2.406 122.348 119.914 0.046 0.000 2.407 154 V HA 0.460 4.580 4.120 0.000 0.000 0.291 154 V C -0.756 175.308 176.094 -0.049 0.000 1.018 154 V CA -0.748 61.535 62.300 -0.029 0.000 0.842 154 V CB 1.823 33.543 31.823 -0.173 0.000 0.996 154 V HN 0.606 nan 8.190 nan 0.000 0.426 155 V N 6.793 126.677 119.914 -0.050 0.000 2.417 155 V HA 0.673 4.793 4.120 0.000 0.000 0.291 155 V C -0.299 175.742 176.094 -0.089 0.000 1.024 155 V CA -0.441 61.827 62.300 -0.055 0.000 0.861 155 V CB 1.588 33.398 31.823 -0.022 0.000 0.985 155 V HN 0.780 nan 8.190 nan 0.000 0.436 156 I N 3.780 124.297 120.570 -0.090 0.000 2.763 156 I HA 0.311 4.481 4.170 0.000 0.000 0.292 156 I C -0.013 176.081 176.117 -0.037 0.000 1.610 156 I CA -0.334 60.931 61.300 -0.058 0.000 1.002 156 I CB 1.670 39.618 38.000 -0.086 0.000 1.416 156 I HN 0.838 nan 8.210 nan 0.000 0.479 157 N N 5.302 123.994 118.700 -0.013 0.000 2.714 157 N HA -0.179 4.561 4.740 0.000 0.000 0.253 157 N C -0.302 175.159 175.510 -0.082 0.000 1.024 157 N CA 1.127 54.165 53.050 -0.021 0.000 0.726 157 N CB -0.553 37.947 38.487 0.022 0.000 0.908 157 N HN 0.891 nan 8.380 nan 0.000 0.542 158 D N -2.400 117.951 120.400 -0.082 0.000 3.059 158 D HA -0.211 4.429 4.640 0.000 0.000 0.213 158 D C -0.272 175.919 176.300 -0.181 0.000 1.144 158 D CA 1.284 55.222 54.000 -0.104 0.000 0.975 158 D CB -0.447 40.300 40.800 -0.087 0.000 1.125 158 D HN 0.556 nan 8.370 nan 0.000 0.412 159 R N 0.083 120.427 120.500 -0.260 0.000 2.787 159 R HA 0.742 5.082 4.340 0.000 0.000 0.271 159 R C 0.397 176.563 176.300 -0.222 0.000 0.993 159 R CA -0.773 55.057 56.100 -0.450 0.000 0.993 159 R CB 1.126 30.774 30.300 -1.087 0.000 1.155 159 R HN 0.049 nan 8.270 nan 0.000 0.486 160 I N 0.908 121.410 120.570 -0.113 0.000 2.437 160 I HA 0.341 4.511 4.170 0.000 0.000 0.279 160 I C 0.474 176.721 176.117 0.216 0.000 1.028 160 I CA -0.573 60.761 61.300 0.057 0.000 1.142 160 I CB 1.992 40.051 38.000 0.099 0.000 1.266 160 I HN 0.581 nan 8.210 nan 0.000 0.461 161 G N 3.050 111.989 108.800 0.232 0.000 2.410 161 G HA2 0.417 4.377 3.960 0.000 0.000 0.330 161 G HA3 0.417 4.377 3.960 0.000 0.000 0.330 161 G C -0.507 174.474 174.900 0.136 0.000 1.142 161 G CA -0.396 44.879 45.100 0.292 0.000 0.902 161 G HN 0.466 nan 8.290 nan 0.000 0.491 162 S N 0.272 116.025 115.700 0.089 0.000 2.545 162 S HA 0.405 4.875 4.470 0.000 0.000 0.275 162 S C 1.716 176.223 174.600 -0.155 0.000 1.299 162 S CA 0.218 58.379 58.200 -0.064 0.000 1.048 162 S CB 1.018 64.108 63.200 -0.183 0.000 0.938 162 S HN 1.127 nan 8.310 nan 0.000 0.496 163 A N 4.886 127.574 122.820 -0.220 0.000 1.986 163 A HA -0.143 4.177 4.320 0.000 0.000 0.220 163 A C 2.085 179.519 177.584 -0.250 0.000 1.171 163 A CA 2.011 53.926 52.037 -0.202 0.000 0.640 163 A CB -0.646 18.255 19.000 -0.165 0.000 0.811 163 A HN 0.897 nan 8.150 nan 0.000 0.451 164 R N -1.802 118.338 120.500 -0.601 0.000 2.148 164 R HA -0.078 4.262 4.340 0.000 0.000 0.223 164 R C 1.220 177.161 176.300 -0.598 0.000 1.088 164 R CA 1.743 57.438 56.100 -0.676 0.000 0.985 164 R CB -0.464 29.414 30.300 -0.703 0.000 0.880 164 R HN 0.555 nan 8.270 nan 0.000 0.451 165 Y N -1.247 118.871 120.300 -0.303 0.000 2.558 165 Y HA 0.330 4.880 4.550 -0.000 0.000 0.273 165 Y C 0.579 176.345 175.900 -0.224 0.000 1.100 165 Y CA -1.494 56.428 58.100 -0.297 0.000 1.276 165 Y CB -0.344 38.011 38.460 -0.175 0.000 1.196 165 Y HN -0.064 nan 8.280 nan 0.000 0.527 166 I N 0.596 121.209 120.570 0.072 0.000 2.754 166 I HA 0.256 4.426 4.170 0.000 0.000 0.285 166 I C 0.421 176.676 176.117 0.230 0.000 1.166 166 I CA 0.821 62.218 61.300 0.161 0.000 1.417 166 I CB 0.701 38.829 38.000 0.215 0.000 1.382 166 I HN 0.107 nan 8.210 nan 0.000 0.588 167 T N 5.991 120.695 114.554 0.250 0.000 2.885 167 T HA 0.263 4.613 4.350 0.000 0.000 0.322 167 T C -1.099 173.586 174.700 -0.023 0.000 1.387 167 T CA -0.953 61.268 62.100 0.202 0.000 1.041 167 T CB 0.781 69.715 68.868 0.108 0.000 1.287 167 T HN 0.650 nan 8.240 nan 0.000 0.491 168 K N 2.551 122.815 120.400 -0.227 0.000 2.278 168 K HA 0.261 4.581 4.320 0.000 0.000 0.289 168 K C 1.404 177.825 176.600 -0.297 0.000 1.080 168 K CA 0.246 56.145 56.287 -0.646 0.000 0.934 168 K CB 0.167 32.351 32.500 -0.527 0.000 1.093 168 K HN 0.734 nan 8.250 nan 0.000 0.459 169 T N 0.571 114.971 114.554 -0.257 0.000 3.067 169 T HA 0.017 4.367 4.350 0.000 0.000 0.257 169 T C 0.623 175.253 174.700 -0.116 0.000 1.105 169 T CA 0.029 62.048 62.100 -0.135 0.000 1.104 169 T CB 0.033 68.847 68.868 -0.090 0.000 0.925 169 T HN 0.427 nan 8.240 nan 0.000 0.498 170 N N -0.250 118.361 118.700 -0.149 0.000 2.240 170 N HA 0.566 5.306 4.740 0.000 0.000 0.302 170 N C 0.932 176.379 175.510 -0.106 0.000 1.106 170 N CA 0.107 53.097 53.050 -0.100 0.000 0.778 170 N CB 2.213 40.656 38.487 -0.073 0.000 1.431 170 N HN 0.090 nan 8.380 nan 0.000 0.479 171 A N 1.724 124.503 122.820 -0.069 0.000 1.898 171 A HA -0.036 4.284 4.320 0.000 0.000 0.216 171 A C 1.274 178.832 177.584 -0.043 0.000 1.181 171 A CA 1.780 53.784 52.037 -0.056 0.000 0.620 171 A CB -0.088 18.887 19.000 -0.041 0.000 0.819 171 A HN 0.632 nan 8.150 nan 0.000 0.442 172 S N -1.538 114.141 115.700 -0.034 0.000 2.787 172 S HA 0.120 4.590 4.470 0.000 0.000 0.255 172 S C 0.573 175.169 174.600 -0.007 0.000 1.051 172 S CA 0.226 58.416 58.200 -0.016 0.000 1.124 172 S CB 0.247 63.441 63.200 -0.011 0.000 1.104 172 S HN 0.754 nan 8.310 nan 0.000 0.623 173 T N 0.501 115.046 114.554 -0.015 0.000 2.913 173 T HA 0.539 4.889 4.350 0.000 0.000 0.287 173 T C 1.250 175.962 174.700 0.019 0.000 1.008 173 T CA -0.679 61.421 62.100 0.001 0.000 1.067 173 T CB 0.652 69.517 68.868 -0.004 0.000 0.996 173 T HN 0.049 nan 8.240 nan 0.000 0.513 174 L N 0.836 122.080 121.223 0.036 0.000 2.201 174 L HA 0.008 4.348 4.340 0.000 0.000 0.212 174 L C 2.072 178.994 176.870 0.086 0.000 1.105 174 L CA 1.158 56.036 54.840 0.063 0.000 0.775 174 L CB -0.506 41.582 42.059 0.049 0.000 0.913 174 L HN 0.806 nan 8.230 nan 0.000 0.440 175 D N -1.831 118.607 120.400 0.063 0.000 2.336 175 D HA -0.096 4.544 4.640 0.000 0.000 0.228 175 D C 1.706 178.051 176.300 0.075 0.000 1.120 175 D CA 0.372 54.422 54.000 0.082 0.000 0.839 175 D CB 0.013 40.850 40.800 0.062 0.000 0.932 175 D HN 0.054 nan 8.370 nan 0.000 0.509 176 T N -0.012 114.552 114.554 0.016 0.000 2.721 176 T HA -0.178 4.172 4.350 0.000 0.000 0.268 176 T C 0.300 174.866 174.700 -0.224 0.000 1.038 176 T CA 0.815 62.835 62.100 -0.132 0.000 1.145 176 T CB -0.459 68.256 68.868 -0.255 0.000 0.858 176 T HN 0.084 nan 8.240 nan 0.000 0.459 177 F N 2.451 122.455 119.950 0.091 0.000 2.472 177 F HA 0.500 5.027 4.527 -0.000 0.000 0.364 177 F C 0.928 176.848 175.800 0.201 0.000 1.090 177 F CA -0.207 57.868 58.000 0.125 0.000 1.188 177 F CB 0.540 39.618 39.000 0.130 0.000 1.105 177 F HN -0.020 nan 8.300 nan 0.000 0.536 178 R N 1.773 122.402 120.500 0.215 0.000 2.710 178 R HA 0.752 5.092 4.340 0.000 0.000 0.270 178 R C -1.426 174.839 176.300 -0.057 0.000 1.021 178 R CA -1.233 54.906 56.100 0.065 0.000 0.889 178 R CB 1.933 32.243 30.300 0.018 0.000 1.243 178 R HN 0.513 nan 8.270 nan 0.000 0.464 179 A N 1.833 124.511 122.820 -0.237 0.000 2.978 179 A HA 0.256 4.576 4.320 0.000 0.000 0.341 179 A C 0.147 177.587 177.584 -0.240 0.000 1.105 179 A CA -0.695 51.225 52.037 -0.195 0.000 0.819 179 A CB 0.013 18.913 19.000 -0.166 0.000 1.080 179 A HN 0.753 nan 8.150 nan 0.000 0.476 180 N N 1.070 119.666 118.700 -0.173 0.000 2.069 180 N HA -0.200 4.540 4.740 0.000 0.000 0.196 180 N C 1.014 176.428 175.510 -0.160 0.000 1.024 180 N CA 1.916 54.877 53.050 -0.148 0.000 0.869 180 N CB 0.180 38.604 38.487 -0.104 0.000 1.035 180 N HN 0.697 nan 8.380 nan 0.000 0.434 181 E N 0.253 120.343 120.200 -0.184 0.000 2.400 181 E HA -0.010 4.340 4.350 0.000 0.000 0.195 181 E C 0.837 177.287 176.600 -0.249 0.000 1.012 181 E CA 0.458 56.743 56.400 -0.192 0.000 0.875 181 E CB 0.218 29.806 29.700 -0.188 0.000 0.859 181 E HN 0.493 nan 8.360 nan 0.000 0.498 182 E N -0.337 119.670 120.200 -0.322 0.000 2.490 182 E HA 0.259 4.610 4.350 0.000 0.000 0.209 182 E C 0.821 177.308 176.600 -0.188 0.000 0.971 182 E CA 0.436 56.619 56.400 -0.362 0.000 0.988 182 E CB 0.917 30.114 29.700 -0.838 0.000 1.029 182 E HN 0.188 nan 8.360 nan 0.000 0.496 183 G N 0.390 109.048 108.800 -0.237 0.000 2.645 183 G HA2 -0.289 3.671 3.960 0.000 0.000 0.239 183 G HA3 -0.289 3.671 3.960 0.000 0.000 0.239 183 G C -0.909 173.820 174.900 -0.284 0.000 1.331 183 G CA -0.382 44.548 45.100 -0.283 0.000 0.890 183 G HN 0.112 nan 8.290 nan 0.000 0.572 184 Y N -0.482 119.869 120.300 0.084 0.000 2.420 184 Y HA 0.613 5.163 4.550 0.000 0.000 0.334 184 Y C 1.729 177.707 175.900 0.130 0.000 1.094 184 Y CA -0.806 57.357 58.100 0.105 0.000 1.126 184 Y CB 1.386 39.896 38.460 0.084 0.000 1.217 184 Y HN 0.421 nan 8.280 nan 0.000 0.462 185 L N 1.269 122.689 121.223 0.327 0.000 2.083 185 L HA 0.014 4.354 4.340 0.000 0.000 0.209 185 L C 1.087 178.169 176.870 0.354 0.000 1.083 185 L CA 1.525 56.541 54.840 0.294 0.000 0.752 185 L CB -0.410 41.814 42.059 0.275 0.000 0.899 185 L HN 0.884 nan 8.230 nan 0.000 0.433 186 G N -1.483 107.496 108.800 0.297 0.000 2.489 186 G HA2 0.495 4.455 3.960 0.000 0.000 0.305 186 G HA3 0.495 4.455 3.960 0.000 0.000 0.305 186 G C -1.678 173.246 174.900 0.040 0.000 1.311 186 G CA 0.167 45.366 45.100 0.164 0.000 0.813 186 G HN -0.086 nan 8.290 nan 0.000 0.480 187 V N -2.794 117.105 119.914 -0.026 0.000 3.159 187 V HA 0.860 4.980 4.120 0.000 0.000 0.308 187 V C -1.274 174.808 176.094 -0.020 0.000 1.190 187 V CA -1.231 61.031 62.300 -0.064 0.000 1.037 187 V CB 1.859 33.643 31.823 -0.065 0.000 1.060 187 V HN 0.768 nan 8.190 nan 0.000 0.437 188 I N 3.625 124.176 120.570 -0.032 0.000 2.437 188 I HA 0.580 4.750 4.170 0.000 0.000 0.279 188 I C -0.769 175.371 176.117 0.037 0.000 1.028 188 I CA -0.135 61.170 61.300 0.008 0.000 1.142 188 I CB 1.368 39.343 38.000 -0.043 0.000 1.266 188 I HN 0.404 nan 8.210 nan 0.000 0.461 189 I N 4.463 125.114 120.570 0.134 0.000 2.474 189 I HA 0.448 4.618 4.170 0.000 0.000 0.294 189 I C 1.156 177.347 176.117 0.123 0.000 1.005 189 I CA -0.837 60.509 61.300 0.076 0.000 1.113 189 I CB 1.248 39.227 38.000 -0.034 0.000 1.289 189 I HN 0.767 nan 8.210 nan 0.000 0.436 190 G N 5.225 114.058 108.800 0.056 0.000 2.305 190 G HA2 -0.350 3.610 3.960 0.000 0.000 0.287 190 G HA3 -0.350 3.610 3.960 0.000 0.000 0.287 190 G C 0.604 175.531 174.900 0.044 0.000 1.036 190 G CA 0.851 45.982 45.100 0.052 0.000 0.887 190 G HN 0.947 nan 8.290 nan 0.000 0.505 191 N N -2.269 116.447 118.700 0.027 0.000 2.741 191 N HA -0.229 4.511 4.740 0.000 0.000 0.250 191 N C 0.444 175.946 175.510 -0.013 0.000 1.115 191 N CA 1.352 54.404 53.050 0.003 0.000 0.724 191 N CB -0.314 38.172 38.487 -0.001 0.000 1.090 191 N HN 0.995 nan 8.380 nan 0.000 0.558 192 R N 0.833 121.335 120.500 0.002 0.000 2.686 192 R HA 0.599 4.939 4.340 0.000 0.000 0.283 192 R C -1.168 175.038 176.300 -0.157 0.000 0.978 192 R CA -0.604 55.433 56.100 -0.104 0.000 0.897 192 R CB 1.211 31.426 30.300 -0.141 0.000 1.192 192 R HN 0.067 nan 8.270 nan 0.000 0.457 193 I N 4.109 124.501 120.570 -0.296 0.000 2.353 193 I HA 0.253 4.423 4.170 0.000 0.000 0.293 193 I C -0.949 174.847 176.117 -0.534 0.000 0.992 193 I CA -0.656 60.438 61.300 -0.343 0.000 1.268 193 I CB 1.050 38.813 38.000 -0.395 0.000 1.387 193 I HN 0.570 nan 8.210 nan 0.000 0.478 194 Y N 5.682 125.823 120.300 -0.265 0.000 2.345 194 Y HA 0.376 4.926 4.550 -0.000 0.000 0.331 194 Y C -0.673 175.112 175.900 -0.193 0.000 0.959 194 Y CA -0.636 57.372 58.100 -0.153 0.000 1.204 194 Y CB 0.867 39.283 38.460 -0.073 0.000 1.135 194 Y HN 0.333 nan 8.280 nan 0.000 0.477 195 Y N 3.257 123.624 120.300 0.111 0.000 2.383 195 Y HA 0.195 4.745 4.550 0.000 0.000 0.344 195 Y C 1.035 177.001 175.900 0.110 0.000 0.986 195 Y CA -0.572 57.586 58.100 0.097 0.000 1.175 195 Y CB 1.244 39.737 38.460 0.056 0.000 1.152 195 Y HN 0.673 nan 8.280 nan 0.000 0.511 196 Q N 1.548 121.527 119.800 0.299 0.000 2.324 196 Q HA 0.160 4.500 4.340 0.000 0.000 0.207 196 Q C -0.137 175.967 176.000 0.173 0.000 0.928 196 Q CA 0.520 56.447 55.803 0.205 0.000 0.890 196 Q CB 0.619 29.465 28.738 0.180 0.000 1.001 196 Q HN 0.527 nan 8.270 nan 0.000 0.517 197 N N 0.314 119.128 118.700 0.191 0.000 2.405 197 N HA 0.427 5.167 4.740 0.000 0.000 0.285 197 N C -1.204 174.377 175.510 0.119 0.000 1.262 197 N CA -0.523 52.613 53.050 0.144 0.000 0.773 197 N CB 2.001 40.578 38.487 0.150 0.000 1.490 197 N HN -0.068 nan 8.380 nan 0.000 0.486 198 R N 1.108 121.666 120.500 0.096 0.000 2.502 198 R HA 0.452 4.793 4.340 0.000 0.000 0.300 198 R C -0.044 176.324 176.300 0.113 0.000 0.984 198 R CA -0.660 55.484 56.100 0.074 0.000 0.882 198 R CB 1.691 32.017 30.300 0.045 0.000 1.180 198 R HN 0.602 nan 8.270 nan 0.000 0.444 199 I N -0.760 119.888 120.570 0.129 0.000 2.692 199 I HA 0.095 4.265 4.170 0.000 0.000 0.284 199 I C 0.210 176.417 176.117 0.149 0.000 1.159 199 I CA 0.112 61.509 61.300 0.162 0.000 1.423 199 I CB 0.581 38.613 38.000 0.053 0.000 1.380 199 I HN 0.418 nan 8.210 nan 0.000 0.580 200 D N 5.812 126.306 120.400 0.157 0.000 3.110 200 D HA 0.245 4.885 4.640 0.000 0.000 0.254 200 D C -0.509 175.847 176.300 0.093 0.000 1.283 200 D CA 0.001 54.063 54.000 0.104 0.000 0.944 200 D CB 0.152 41.009 40.800 0.095 0.000 1.066 200 D HN 0.429 nan 8.370 nan 0.000 0.496 201 K N 0.155 120.605 120.400 0.084 0.000 2.495 201 K HA 0.416 4.736 4.320 0.000 0.000 0.268 201 K C -0.266 176.300 176.600 -0.056 0.000 1.008 201 K CA -0.827 55.485 56.287 0.042 0.000 0.882 201 K CB 1.540 34.109 32.500 0.114 0.000 1.443 201 K HN 0.069 nan 8.250 nan 0.000 0.447 202 L N 2.030 123.113 121.223 -0.234 0.000 2.395 202 L HA 0.353 4.693 4.340 0.000 0.000 0.269 202 L C 0.038 176.793 176.870 -0.191 0.000 1.133 202 L CA -0.019 54.563 54.840 -0.429 0.000 0.812 202 L CB 0.265 41.764 42.059 -0.933 0.000 1.125 202 L HN 0.791 nan 8.230 nan 0.000 0.452 203 H N -0.988 117.996 119.070 -0.144 0.000 2.935 203 H HA 0.306 4.862 4.556 0.000 0.000 0.297 203 H C 0.110 175.335 175.328 -0.171 0.000 1.423 203 H CA -0.569 55.341 56.048 -0.230 0.000 1.161 203 H CB 0.233 29.575 29.762 -0.701 0.000 1.841 203 H HN 0.684 nan 8.280 nan 0.000 0.506 204 T N -1.959 112.625 114.554 0.051 0.000 10.685 204 T HA -0.406 3.944 4.350 0.000 0.000 0.323 204 T C 1.859 176.561 174.700 0.004 0.000 1.535 204 T CA 4.133 66.266 62.100 0.054 0.000 1.843 204 T CB -2.451 66.500 68.868 0.140 0.000 2.180 204 T HN 1.721 nan 8.240 nan 0.000 0.409 205 T N -0.034 114.518 114.554 -0.004 0.000 2.918 205 T HA -0.126 4.224 4.350 0.000 0.000 0.271 205 T C 1.671 176.334 174.700 -0.062 0.000 1.104 205 T CA 1.804 63.886 62.100 -0.031 0.000 1.114 205 T CB -0.552 68.300 68.868 -0.027 0.000 0.855 205 T HN 0.852 nan 8.240 nan 0.000 0.518 206 R N 0.449 120.886 120.500 -0.106 0.000 2.509 206 R HA 0.390 4.730 4.340 0.000 0.000 0.300 206 R C 0.393 176.660 176.300 -0.056 0.000 0.985 206 R CA -0.166 55.866 56.100 -0.115 0.000 1.092 206 R CB 0.673 30.855 30.300 -0.198 0.000 1.237 206 R HN 0.246 nan 8.270 nan 0.000 0.546 207 S N 0.393 116.102 115.700 0.016 0.000 2.554 207 S HA 0.151 4.621 4.470 0.000 0.000 0.278 207 S C 1.326 175.906 174.600 -0.032 0.000 1.242 207 S CA -0.798 57.497 58.200 0.158 0.000 1.051 207 S CB 1.427 64.751 63.200 0.207 0.000 0.986 207 S HN 0.149 nan 8.310 nan 0.000 0.502 208 V N 2.672 122.454 119.914 -0.219 0.000 3.306 208 V HA 0.363 4.483 4.120 0.000 0.000 0.264 208 V C 0.169 175.954 176.094 -0.516 0.000 1.149 208 V CA 0.355 62.419 62.300 -0.395 0.000 1.143 208 V CB -1.202 30.328 31.823 -0.488 0.000 0.767 208 V HN 0.691 nan 8.190 nan 0.000 0.476 209 F N 2.565 122.346 119.950 -0.281 0.000 2.468 209 F HA 0.527 5.054 4.527 0.000 0.000 0.356 209 F C 0.321 176.005 175.800 -0.194 0.000 1.167 209 F CA -0.608 57.212 58.000 -0.300 0.000 1.135 209 F CB -0.051 38.667 39.000 -0.469 0.000 1.197 209 F HN 0.069 nan 8.300 nan 0.000 0.569 210 D N 2.973 123.376 120.400 0.006 0.000 2.381 210 D HA 0.307 4.947 4.640 0.000 0.000 0.235 210 D C 0.152 176.471 176.300 0.031 0.000 1.068 210 D CA -0.468 53.537 54.000 0.009 0.000 0.832 210 D CB 1.550 42.346 40.800 -0.007 0.000 1.101 210 D HN 0.289 nan 8.370 nan 0.000 0.515 211 V N 2.191 122.132 119.914 0.045 0.000 3.177 211 V HA 0.439 4.559 4.120 0.000 0.000 0.342 211 V C 0.625 176.766 176.094 0.079 0.000 1.379 211 V CA -0.772 61.574 62.300 0.076 0.000 1.191 211 V CB -0.569 31.333 31.823 0.131 0.000 1.167 211 V HN 0.288 nan 8.190 nan 0.000 0.471 212 R N 1.791 122.325 120.500 0.056 0.000 2.458 212 R HA 0.476 4.816 4.340 0.000 0.000 0.303 212 R C 1.441 177.770 176.300 0.048 0.000 1.013 212 R CA 1.503 57.633 56.100 0.050 0.000 1.026 212 R CB -0.074 30.247 30.300 0.035 0.000 0.948 212 R HN 0.989 nan 8.270 nan 0.000 0.417 213 G N 3.498 112.329 108.800 0.052 0.000 2.268 213 G HA2 -0.285 3.675 3.960 0.000 0.000 0.240 213 G HA3 -0.285 3.675 3.960 0.000 0.000 0.240 213 G C 0.120 175.050 174.900 0.051 0.000 1.010 213 G CA 0.136 45.263 45.100 0.046 0.000 0.618 213 G HN 0.517 nan 8.290 nan 0.000 0.516 214 L N 1.140 122.400 121.223 0.062 0.000 2.483 214 L HA 0.311 4.651 4.340 0.000 0.000 0.276 214 L C 1.713 178.622 176.870 0.065 0.000 1.213 214 L CA 1.038 55.918 54.840 0.067 0.000 0.843 214 L CB 0.656 42.766 42.059 0.085 0.000 1.107 214 L HN 0.233 nan 8.230 nan 0.000 0.487 215 T N -0.762 113.826 114.554 0.055 0.000 3.026 215 T HA 0.031 4.381 4.350 0.000 0.000 0.245 215 T C 0.545 175.273 174.700 0.047 0.000 1.004 215 T CA 0.128 62.256 62.100 0.046 0.000 1.069 215 T CB 0.504 69.393 68.868 0.036 0.000 1.005 215 T HN 0.545 nan 8.240 nan 0.000 0.472 216 S N -0.016 115.716 115.700 0.053 0.000 2.595 216 S HA 0.777 5.247 4.470 0.000 0.000 0.281 216 S C -1.670 172.973 174.600 0.071 0.000 1.117 216 S CA -0.794 57.438 58.200 0.054 0.000 0.873 216 S CB 0.863 64.089 63.200 0.044 0.000 1.108 216 S HN 0.218 nan 8.310 nan 0.000 0.477 217 L N 2.579 123.849 121.223 0.078 0.000 2.322 217 L HA 0.593 4.934 4.340 0.000 0.000 0.269 217 L C -2.232 174.684 176.870 0.077 0.000 1.012 217 L CA -2.289 52.606 54.840 0.093 0.000 0.815 217 L CB 1.271 43.410 42.059 0.134 0.000 1.295 217 L HN 0.483 nan 8.230 nan 0.000 0.438 218 P HA 0.049 nan 4.420 nan 0.000 0.266 218 P C -1.145 176.198 177.300 0.071 0.000 1.195 218 P CA -0.114 63.028 63.100 0.069 0.000 0.768 218 P CB 0.349 32.092 31.700 0.071 0.000 0.838 219 K N 1.542 121.982 120.400 0.067 0.000 2.349 219 K HA 0.332 4.652 4.320 0.000 0.000 0.288 219 K C -0.671 175.971 176.600 0.070 0.000 1.058 219 K CA -0.202 56.125 56.287 0.067 0.000 0.953 219 K CB 0.403 32.942 32.500 0.065 0.000 0.997 219 K HN 0.149 nan 8.250 nan 0.000 0.477 220 V N 3.646 123.602 119.914 0.071 0.000 2.531 220 V HA 0.240 4.360 4.120 0.000 0.000 0.301 220 V C -0.672 175.462 176.094 0.066 0.000 1.034 220 V CA -0.945 61.401 62.300 0.076 0.000 0.865 220 V CB 1.936 33.813 31.823 0.090 0.000 0.995 220 V HN 0.717 nan 8.190 nan 0.000 0.424 221 D N 3.097 123.534 120.400 0.062 0.000 2.299 221 D HA 0.669 5.309 4.640 0.000 0.000 0.243 221 D C -0.626 175.708 176.300 0.058 0.000 0.982 221 D CA -0.243 53.785 54.000 0.045 0.000 0.924 221 D CB 2.518 43.331 40.800 0.021 0.000 1.238 221 D HN 0.339 nan 8.370 nan 0.000 0.484 222 I N 1.405 122.006 120.570 0.051 0.000 2.406 222 I HA 0.311 4.481 4.170 0.000 0.000 0.290 222 I C -0.557 175.599 176.117 0.064 0.000 0.999 222 I CA -0.615 60.730 61.300 0.075 0.000 1.124 222 I CB 1.399 39.448 38.000 0.083 0.000 1.289 222 I HN 0.016 nan 8.210 nan 0.000 0.441 223 L N 5.833 127.107 121.223 0.086 0.000 2.334 223 L HA 0.460 4.800 4.340 0.000 0.000 0.276 223 L C -0.766 176.237 176.870 0.222 0.000 1.014 223 L CA -0.893 53.990 54.840 0.071 0.000 0.815 223 L CB 1.737 43.703 42.059 -0.154 0.000 1.268 223 L HN 0.425 nan 8.230 nan 0.000 0.428 224 Y N 0.777 121.137 120.300 0.100 0.000 2.301 224 Y HA 0.517 5.067 4.550 -0.000 0.000 0.328 224 Y C 0.642 176.719 175.900 0.294 0.000 1.242 224 Y CA -0.214 57.971 58.100 0.141 0.000 1.323 224 Y CB 1.721 40.264 38.460 0.139 0.000 1.266 224 Y HN 0.522 nan 8.280 nan 0.000 0.527 225 G N 3.412 112.139 108.800 -0.121 0.000 2.415 225 G HA2 0.554 4.514 3.960 0.000 0.000 0.327 225 G HA3 0.554 4.514 3.960 0.000 0.000 0.327 225 G C -2.209 172.770 174.900 0.131 0.000 1.182 225 G CA -0.453 44.656 45.100 0.016 0.000 0.924 225 G HN 0.733 nan 8.290 nan 0.000 0.470 226 Y N -1.793 118.538 120.300 0.052 0.000 2.786 226 Y HA 0.392 4.942 4.550 0.000 0.000 0.365 226 Y C -0.445 175.504 175.900 0.081 0.000 1.171 226 Y CA -1.603 56.537 58.100 0.068 0.000 1.214 226 Y CB 0.345 38.906 38.460 0.168 0.000 1.411 226 Y HN 0.574 nan 8.280 nan 0.000 0.485 227 Q N 2.709 122.588 119.800 0.133 0.000 2.304 227 Q HA 0.050 4.390 4.340 0.000 0.000 0.315 227 Q C -0.431 175.575 176.000 0.010 0.000 1.075 227 Q CA 1.737 57.574 55.803 0.056 0.000 0.988 227 Q CB 0.024 28.823 28.738 0.100 0.000 1.146 227 Q HN 0.772 nan 8.270 nan 0.000 0.383 228 D N 0.591 120.959 120.400 -0.052 0.000 3.076 228 D HA -0.144 4.496 4.640 0.000 0.000 0.218 228 D C -0.606 175.589 176.300 -0.176 0.000 1.156 228 D CA 1.324 55.295 54.000 -0.047 0.000 0.921 228 D CB -0.994 39.840 40.800 0.055 0.000 1.113 228 D HN 0.773 nan 8.370 nan 0.000 0.418 229 D N 0.785 120.890 120.400 -0.492 0.000 2.493 229 D HA 0.118 4.758 4.640 0.000 0.000 0.240 229 D C -2.152 174.008 176.300 -0.232 0.000 1.142 229 D CA -0.719 52.855 54.000 -0.710 0.000 0.872 229 D CB 0.352 40.643 40.800 -0.848 0.000 1.173 229 D HN 0.124 nan 8.370 nan 0.000 0.467 230 P HA 0.102 nan 4.420 nan 0.000 0.285 230 P C 0.384 177.646 177.300 -0.063 0.000 1.259 230 P CA -0.377 62.669 63.100 -0.089 0.000 0.794 230 P CB 1.577 33.179 31.700 -0.163 0.000 0.940 231 E N 3.204 123.445 120.200 0.069 0.000 2.106 231 E HA -0.228 4.122 4.350 0.000 0.000 0.192 231 E C 1.545 178.255 176.600 0.183 0.000 0.984 231 E CA 1.072 57.567 56.400 0.159 0.000 0.806 231 E CB -0.559 29.195 29.700 0.091 0.000 0.750 231 E HN 0.560 nan 8.360 nan 0.000 0.458 232 Y N 0.147 120.522 120.300 0.125 0.000 2.365 232 Y HA -0.171 4.379 4.550 0.000 0.000 0.287 232 Y C 1.675 177.628 175.900 0.088 0.000 1.162 232 Y CA 0.952 59.111 58.100 0.099 0.000 1.260 232 Y CB -0.594 37.907 38.460 0.069 0.000 0.976 232 Y HN 0.013 nan 8.280 nan 0.000 0.548 233 L N -1.150 119.795 121.223 -0.463 0.000 2.217 233 L HA -0.139 4.201 4.340 0.000 0.000 0.211 233 L C 1.928 178.677 176.870 -0.202 0.000 1.107 233 L CA 0.958 55.584 54.840 -0.357 0.000 0.783 233 L CB -0.546 41.208 42.059 -0.507 0.000 0.919 233 L HN 0.219 nan 8.230 nan 0.000 0.442 234 Y N 0.073 120.343 120.300 -0.050 0.000 2.184 234 Y HA -0.218 4.332 4.550 0.000 0.000 0.290 234 Y C 2.457 178.379 175.900 0.038 0.000 1.129 234 Y CA 1.158 59.254 58.100 -0.007 0.000 1.144 234 Y CB -0.304 38.136 38.460 -0.032 0.000 0.995 234 Y HN 0.189 nan 8.280 nan 0.000 0.513 235 D N -0.103 120.428 120.400 0.218 0.000 2.123 235 D HA -0.207 4.433 4.640 0.000 0.000 0.196 235 D C 2.233 178.637 176.300 0.173 0.000 0.992 235 D CA 1.485 55.589 54.000 0.174 0.000 0.833 235 D CB -0.535 40.370 40.800 0.174 0.000 0.954 235 D HN 0.364 nan 8.370 nan 0.000 0.455 236 A N 1.222 124.155 122.820 0.187 0.000 1.873 236 A HA -0.020 4.300 4.320 0.000 0.000 0.215 236 A C 2.368 180.097 177.584 0.242 0.000 1.186 236 A CA 2.293 54.466 52.037 0.225 0.000 0.616 236 A CB -0.790 18.321 19.000 0.184 0.000 0.823 236 A HN 0.241 nan 8.150 nan 0.000 0.442 237 A N -0.033 122.860 122.820 0.121 0.000 1.877 237 A HA -0.100 4.220 4.320 0.000 0.000 0.216 237 A C 2.146 179.819 177.584 0.148 0.000 1.186 237 A CA 1.553 53.651 52.037 0.101 0.000 0.620 237 A CB -0.664 18.358 19.000 0.036 0.000 0.822 237 A HN 0.499 nan 8.150 nan 0.000 0.443 238 I N -0.628 120.024 120.570 0.136 0.000 2.099 238 I HA -0.363 3.807 4.170 0.000 0.000 0.239 238 I C 2.801 178.979 176.117 0.102 0.000 1.066 238 I CA 1.932 63.300 61.300 0.114 0.000 1.324 238 I CB -0.549 37.515 38.000 0.107 0.000 1.037 238 I HN 0.436 nan 8.210 nan 0.000 0.401 239 Q N -0.397 119.468 119.800 0.108 0.000 2.234 239 Q HA -0.246 4.095 4.340 0.000 0.000 0.206 239 Q C 1.544 177.509 176.000 -0.058 0.000 0.980 239 Q CA 1.408 57.229 55.803 0.030 0.000 0.869 239 Q CB -0.154 28.598 28.738 0.023 0.000 0.912 239 Q HN 0.607 nan 8.270 nan 0.000 0.436 240 H N -1.595 117.500 119.070 0.042 0.000 2.533 240 H HA 0.197 4.753 4.556 0.000 0.000 0.271 240 H C 0.830 176.179 175.328 0.035 0.000 1.000 240 H CA 0.636 56.706 56.048 0.036 0.000 1.149 240 H CB 0.582 30.365 29.762 0.036 0.000 1.375 240 H HN 0.371 nan 8.280 nan 0.000 0.582 241 G N 0.678 109.539 108.800 0.102 0.000 2.149 241 G HA2 -0.283 3.677 3.960 0.000 0.000 0.235 241 G HA3 -0.283 3.677 3.960 0.000 0.000 0.235 241 G C 0.366 175.315 174.900 0.082 0.000 1.018 241 G CA 0.170 45.316 45.100 0.075 0.000 0.728 241 G HN 0.439 nan 8.290 nan 0.000 0.508 242 V N -2.637 117.333 119.914 0.094 0.000 2.999 242 V HA 0.559 4.679 4.120 0.000 0.000 0.307 242 V C 1.319 177.456 176.094 0.072 0.000 1.084 242 V CA 0.319 62.668 62.300 0.081 0.000 1.155 242 V CB 1.106 32.977 31.823 0.080 0.000 0.975 242 V HN 0.076 nan 8.190 nan 0.000 0.490 243 K N 1.725 122.167 120.400 0.069 0.000 2.367 243 K HA 0.361 4.681 4.320 0.000 0.000 0.195 243 K C 0.559 177.199 176.600 0.066 0.000 1.060 243 K CA 0.976 57.301 56.287 0.064 0.000 1.022 243 K CB 1.026 33.564 32.500 0.064 0.000 0.894 243 K HN 1.025 nan 8.250 nan 0.000 0.540 244 G N 0.612 109.456 108.800 0.072 0.000 2.733 244 G HA2 0.602 4.562 3.960 0.000 0.000 0.297 244 G HA3 0.602 4.562 3.960 0.000 0.000 0.297 244 G C -1.393 173.556 174.900 0.082 0.000 1.422 244 G CA -0.579 44.565 45.100 0.074 0.000 0.942 244 G HN -0.017 nan 8.290 nan 0.000 0.510 245 I N 1.751 122.374 120.570 0.089 0.000 2.410 245 I HA 0.292 4.462 4.170 0.000 0.000 0.286 245 I C -0.341 175.850 176.117 0.124 0.000 1.009 245 I CA -0.957 60.407 61.300 0.107 0.000 1.111 245 I CB 2.114 40.199 38.000 0.141 0.000 1.262 245 I HN 0.095 nan 8.210 nan 0.000 0.443 246 V N 6.830 126.819 119.914 0.126 0.000 2.432 246 V HA 0.133 4.253 4.120 0.000 0.000 0.275 246 V C -0.664 175.544 176.094 0.191 0.000 1.043 246 V CA -0.485 61.900 62.300 0.141 0.000 0.925 246 V CB 1.293 33.196 31.823 0.132 0.000 0.985 246 V HN 0.451 nan 8.190 nan 0.000 0.466 247 Y N 4.981 125.315 120.300 0.056 0.000 2.434 247 Y HA 0.602 5.152 4.550 0.000 0.000 0.341 247 Y C 0.536 176.452 175.900 0.026 0.000 0.965 247 Y CA -1.489 56.646 58.100 0.058 0.000 1.205 247 Y CB 0.827 39.334 38.460 0.079 0.000 1.121 247 Y HN 0.671 nan 8.280 nan 0.000 0.507 248 A N 5.930 128.547 122.820 -0.338 0.000 2.981 248 A HA 0.446 4.766 4.320 0.000 0.000 0.280 248 A C 0.958 178.019 177.584 -0.871 0.000 1.743 248 A CA 0.261 52.045 52.037 -0.421 0.000 1.430 248 A CB -1.281 17.622 19.000 -0.162 0.000 1.085 248 A HN 0.965 nan 8.150 nan 0.000 0.597 249 G N 0.916 109.045 108.800 -1.118 0.000 2.634 249 G HA2 0.420 4.380 3.960 0.000 0.000 0.255 249 G HA3 0.420 4.380 3.960 0.000 0.000 0.255 249 G C 0.252 174.874 174.900 -0.464 0.000 1.205 249 G CA -0.721 43.734 45.100 -1.076 0.000 0.884 249 G HN 0.621 nan 8.290 nan 0.000 0.549 250 M N 1.447 120.897 119.600 -0.249 0.000 2.219 250 M HA 0.327 4.807 4.480 0.000 0.000 0.353 250 M C 1.407 177.661 176.300 -0.077 0.000 1.304 250 M CA 1.098 56.322 55.300 -0.126 0.000 1.115 250 M CB 0.517 33.098 32.600 -0.031 0.000 1.664 250 M HN 1.057 nan 8.290 nan 0.000 0.459 251 G N 2.475 111.232 108.800 -0.071 0.000 2.614 251 G HA2 -0.306 3.654 3.960 0.000 0.000 0.303 251 G HA3 -0.306 3.654 3.960 0.000 0.000 0.303 251 G C 0.221 175.097 174.900 -0.042 0.000 1.270 251 G CA 0.109 45.183 45.100 -0.044 0.000 0.988 251 G HN 1.097 nan 8.290 nan 0.000 0.551 252 A N 0.792 123.603 122.820 -0.015 0.000 3.051 252 A HA 0.609 4.929 4.320 0.000 0.000 0.257 252 A C 1.997 179.593 177.584 0.019 0.000 1.785 252 A CA 1.400 53.436 52.037 -0.001 0.000 1.420 252 A CB -1.410 17.594 19.000 0.008 0.000 1.063 252 A HN 2.814 nan 8.150 nan 0.000 0.630 253 G N 0.325 109.130 108.800 0.009 0.000 2.225 253 G HA2 -0.247 3.713 3.960 0.000 0.000 0.267 253 G HA3 -0.247 3.713 3.960 0.000 0.000 0.267 253 G C 0.390 175.400 174.900 0.183 0.000 1.024 253 G CA 0.443 45.596 45.100 0.088 0.000 0.784 253 G HN 0.804 nan 8.290 nan 0.000 0.507 254 S N -1.080 114.692 115.700 0.119 0.000 2.562 254 S HA 0.476 4.946 4.470 0.000 0.000 0.281 254 S C 0.596 175.318 174.600 0.203 0.000 1.333 254 S CA 0.051 58.317 58.200 0.110 0.000 1.052 254 S CB 1.932 65.164 63.200 0.054 0.000 0.884 254 S HN 0.776 nan 8.310 nan 0.000 0.506 255 V N 2.561 122.527 119.914 0.087 0.000 2.680 255 V HA 0.551 4.671 4.120 0.000 0.000 0.309 255 V C 0.318 176.392 176.094 -0.033 0.000 1.052 255 V CA -0.971 61.327 62.300 -0.004 0.000 0.908 255 V CB 1.963 33.678 31.823 -0.180 0.000 1.001 255 V HN 0.983 nan 8.190 nan 0.000 0.431 256 S N 2.087 117.759 115.700 -0.047 0.000 2.681 256 S HA 0.360 4.830 4.470 0.000 0.000 0.270 256 S C 1.353 175.902 174.600 -0.085 0.000 1.209 256 S CA -0.011 58.158 58.200 -0.051 0.000 0.988 256 S CB 1.456 64.627 63.200 -0.048 0.000 1.006 256 S HN 1.276 nan 8.310 nan 0.000 0.558 257 V N -0.710 119.164 119.914 -0.067 0.000 2.490 257 V HA -0.147 3.973 4.120 0.000 0.000 0.250 257 V C 2.291 178.329 176.094 -0.093 0.000 1.061 257 V CA 1.538 63.794 62.300 -0.074 0.000 1.064 257 V CB -1.254 30.539 31.823 -0.049 0.000 0.670 257 V HN 0.831 nan 8.190 nan 0.000 0.461 258 R N 1.175 121.625 120.500 -0.083 0.000 2.093 258 R HA 0.123 4.463 4.340 0.000 0.000 0.224 258 R C 2.566 178.774 176.300 -0.153 0.000 1.101 258 R CA 1.261 57.313 56.100 -0.081 0.000 0.979 258 R CB -0.801 29.476 30.300 -0.039 0.000 0.877 258 R HN 0.601 nan 8.270 nan 0.000 0.441 259 G N 0.980 109.672 108.800 -0.180 0.000 2.421 259 G HA2 -0.170 3.790 3.960 0.000 0.000 0.217 259 G HA3 -0.170 3.790 3.960 0.000 0.000 0.217 259 G C 1.443 176.009 174.900 -0.557 0.000 1.143 259 G CA 0.264 45.151 45.100 -0.354 0.000 0.784 259 G HN 0.118 nan 8.290 nan 0.000 0.541 260 I N 1.214 121.576 120.570 -0.346 0.000 2.226 260 I HA -0.162 4.008 4.170 0.000 0.000 0.245 260 I C 3.249 179.188 176.117 -0.296 0.000 1.100 260 I CA 0.958 62.080 61.300 -0.297 0.000 1.374 260 I CB -0.088 37.803 38.000 -0.181 0.000 1.057 260 I HN 0.248 nan 8.210 nan 0.000 0.413 261 A N 0.605 123.274 122.820 -0.251 0.000 1.933 261 A HA -0.129 4.191 4.320 0.000 0.000 0.218 261 A C 2.384 179.807 177.584 -0.269 0.000 1.175 261 A CA 1.849 53.768 52.037 -0.197 0.000 0.628 261 A CB -1.310 17.614 19.000 -0.125 0.000 0.814 261 A HN 0.472 nan 8.150 nan 0.000 0.444 262 G N -0.996 107.519 108.800 -0.476 0.000 2.421 262 G HA2 -0.123 3.837 3.960 0.000 0.000 0.217 262 G HA3 -0.123 3.837 3.960 0.000 0.000 0.217 262 G C 1.612 176.082 174.900 -0.716 0.000 1.143 262 G CA 1.017 45.708 45.100 -0.682 0.000 0.784 262 G HN 0.463 nan 8.290 nan 0.000 0.541 263 M N -0.288 118.874 119.600 -0.730 0.000 2.156 263 M HA 0.076 4.556 4.480 0.000 0.000 0.264 263 M C 2.769 178.939 176.300 -0.217 0.000 1.067 263 M CA 0.903 55.951 55.300 -0.419 0.000 1.131 263 M CB -0.145 32.223 32.600 -0.386 0.000 1.368 263 M HN 0.091 nan 8.290 nan 0.000 0.416 264 R N 0.188 120.567 120.500 -0.202 0.000 2.096 264 R HA -0.157 4.183 4.340 0.000 0.000 0.235 264 R C 2.192 178.439 176.300 -0.087 0.000 1.127 264 R CA 1.318 57.345 56.100 -0.122 0.000 0.968 264 R CB -0.294 29.940 30.300 -0.110 0.000 0.861 264 R HN 0.234 nan 8.270 nan 0.000 0.440 265 K N 0.667 121.010 120.400 -0.096 0.000 2.057 265 K HA -0.103 4.217 4.320 0.000 0.000 0.207 265 K C 1.988 178.577 176.600 -0.018 0.000 1.049 265 K CA 1.425 57.684 56.287 -0.045 0.000 0.931 265 K CB -0.094 32.387 32.500 -0.032 0.000 0.714 265 K HN 0.158 nan 8.250 nan 0.000 0.440 266 A N 0.614 123.421 122.820 -0.023 0.000 1.933 266 A HA -0.098 4.222 4.320 0.000 0.000 0.218 266 A C 2.056 179.642 177.584 0.004 0.000 1.175 266 A CA 1.290 53.338 52.037 0.019 0.000 0.628 266 A CB -0.557 18.474 19.000 0.051 0.000 0.814 266 A HN 0.306 nan 8.150 nan 0.000 0.444 267 L N -0.779 120.431 121.223 -0.022 0.000 2.109 267 L HA -0.131 4.209 4.340 0.000 0.000 0.207 267 L C 2.104 178.967 176.870 -0.012 0.000 1.086 267 L CA 1.267 56.095 54.840 -0.020 0.000 0.760 267 L CB -0.434 41.603 42.059 -0.037 0.000 0.910 267 L HN 0.418 nan 8.230 nan 0.000 0.437 268 E N -0.279 119.912 120.200 -0.015 0.000 2.511 268 E HA -0.067 4.283 4.350 0.000 0.000 0.196 268 E C 0.934 177.535 176.600 0.001 0.000 1.066 268 E CA 0.236 56.630 56.400 -0.009 0.000 0.871 268 E CB 0.275 29.967 29.700 -0.014 0.000 0.863 268 E HN 0.155 nan 8.360 nan 0.000 0.520 269 K N -0.621 119.784 120.400 0.008 0.000 2.469 269 K HA 0.158 4.478 4.320 0.000 0.000 0.204 269 K C 0.658 177.270 176.600 0.021 0.000 1.047 269 K CA 0.334 56.632 56.287 0.017 0.000 1.072 269 K CB 1.424 33.940 32.500 0.026 0.000 0.863 269 K HN 0.199 nan 8.250 nan 0.000 0.530 270 G N 1.212 110.023 108.800 0.017 0.000 2.143 270 G HA2 -0.245 3.715 3.960 0.000 0.000 0.249 270 G HA3 -0.245 3.715 3.960 0.000 0.000 0.249 270 G C 0.134 175.051 174.900 0.029 0.000 0.981 270 G CA 0.336 45.449 45.100 0.021 0.000 0.665 270 G HN 0.093 nan 8.290 nan 0.000 0.528 271 V N 0.973 120.907 119.914 0.033 0.000 2.465 271 V HA 0.534 4.654 4.120 0.000 0.000 0.279 271 V C 1.049 177.164 176.094 0.035 0.000 1.045 271 V CA -0.821 61.506 62.300 0.044 0.000 0.938 271 V CB 1.748 33.608 31.823 0.061 0.000 0.986 271 V HN 0.225 nan 8.190 nan 0.000 0.467 272 V N 5.562 125.498 119.914 0.037 0.000 2.583 272 V HA 0.260 4.380 4.120 0.000 0.000 0.287 272 V C 0.142 176.249 176.094 0.022 0.000 1.051 272 V CA -0.274 62.039 62.300 0.022 0.000 1.010 272 V CB 1.587 33.425 31.823 0.026 0.000 0.988 272 V HN 0.633 nan 8.190 nan 0.000 0.478 273 V N 6.302 126.216 119.914 -0.000 0.000 2.370 273 V HA 0.451 4.571 4.120 0.000 0.000 0.283 273 V C -0.080 175.997 176.094 -0.029 0.000 1.023 273 V CA -0.486 61.818 62.300 0.007 0.000 0.857 273 V CB 1.440 33.257 31.823 -0.009 0.000 0.985 273 V HN 0.850 nan 8.190 nan 0.000 0.443 274 M N 6.405 125.999 119.600 -0.010 0.000 2.072 274 M HA 0.489 4.969 4.480 0.000 0.000 0.331 274 M C -0.317 176.006 176.300 0.037 0.000 1.004 274 M CA -0.414 54.838 55.300 -0.080 0.000 0.952 274 M CB 0.879 33.385 32.600 -0.158 0.000 1.511 274 M HN 0.495 nan 8.290 nan 0.000 0.422 275 R N 2.936 123.460 120.500 0.039 0.000 2.210 275 R HA 0.418 4.758 4.340 0.000 0.000 0.338 275 R C -0.098 176.248 176.300 0.076 0.000 1.062 275 R CA -0.205 55.990 56.100 0.159 0.000 0.902 275 R CB 0.797 31.193 30.300 0.160 0.000 1.050 275 R HN 0.829 nan 8.270 nan 0.000 0.461 276 S N 1.262 116.990 115.700 0.047 0.000 2.702 276 S HA 0.497 4.967 4.470 0.000 0.000 0.272 276 S C -0.361 174.180 174.600 -0.097 0.000 1.068 276 S CA -0.401 57.798 58.200 -0.002 0.000 0.964 276 S CB 1.730 64.945 63.200 0.025 0.000 1.307 276 S HN 0.518 nan 8.310 nan 0.000 0.567 277 T N -0.525 113.962 114.554 -0.113 0.000 2.923 277 T HA 0.441 4.791 4.350 0.000 0.000 0.311 277 T C 0.361 174.957 174.700 -0.173 0.000 1.183 277 T CA -0.618 61.382 62.100 -0.167 0.000 1.020 277 T CB 1.266 70.077 68.868 -0.094 0.000 1.165 277 T HN 0.699 nan 8.240 nan 0.000 0.482 278 R N 1.310 121.660 120.500 -0.250 0.000 2.254 278 R HA 0.094 4.434 4.340 0.000 0.000 0.195 278 R C 1.775 178.023 176.300 -0.088 0.000 0.957 278 R CA 1.238 57.209 56.100 -0.216 0.000 1.024 278 R CB -1.000 28.990 30.300 -0.517 0.000 0.952 278 R HN 0.689 nan 8.270 nan 0.000 0.484 279 T N -1.950 112.550 114.554 -0.090 0.000 2.699 279 T HA -0.069 4.281 4.350 0.000 0.000 0.268 279 T C 1.796 176.475 174.700 -0.034 0.000 1.036 279 T CA 1.639 63.708 62.100 -0.051 0.000 1.147 279 T CB -0.452 68.385 68.868 -0.051 0.000 0.862 279 T HN 0.560 nan 8.240 nan 0.000 0.446 280 G N 0.935 109.713 108.800 -0.037 0.000 2.231 280 G HA2 -0.138 3.822 3.960 0.000 0.000 0.206 280 G HA3 -0.138 3.822 3.960 0.000 0.000 0.206 280 G C -0.089 174.783 174.900 -0.048 0.000 0.996 280 G CA -0.031 45.050 45.100 -0.032 0.000 0.645 280 G HN 0.739 nan 8.290 nan 0.000 0.498 281 N N -0.297 118.371 118.700 -0.053 0.000 2.710 281 N HA 0.580 5.320 4.740 0.000 0.000 0.257 281 N C 0.098 175.574 175.510 -0.058 0.000 1.327 281 N CA 0.639 53.649 53.050 -0.066 0.000 0.861 281 N CB 1.910 40.355 38.487 -0.071 0.000 1.532 281 N HN 1.547 nan 8.380 nan 0.000 0.499 282 G N 0.237 108.998 108.800 -0.066 0.000 2.566 282 G HA2 -0.103 3.857 3.960 0.000 0.000 0.599 282 G HA3 -0.103 3.857 3.960 0.000 0.000 0.599 282 G C -1.379 173.507 174.900 -0.023 0.000 1.292 282 G CA -0.898 44.173 45.100 -0.048 0.000 0.922 282 G HN 0.397 nan 8.290 nan 0.000 0.514 283 I N 0.460 121.026 120.570 -0.007 0.000 2.353 283 I HA 0.422 4.592 4.170 0.000 0.000 0.293 283 I C 0.658 176.795 176.117 0.032 0.000 0.992 283 I CA -0.644 60.672 61.300 0.026 0.000 1.268 283 I CB 1.192 39.212 38.000 0.033 0.000 1.387 283 I HN 0.350 nan 8.210 nan 0.000 0.478 284 V N 9.123 129.068 119.914 0.052 0.000 2.318 284 V HA 0.261 4.381 4.120 0.000 0.000 0.271 284 V C -1.837 174.303 176.094 0.076 0.000 1.030 284 V CA -1.368 60.961 62.300 0.048 0.000 0.844 284 V CB 1.243 33.092 31.823 0.042 0.000 1.015 284 V HN 0.613 nan 8.190 nan 0.000 0.460 285 P HA 0.366 nan 4.420 nan 0.000 0.276 285 P C -2.800 174.544 177.300 0.074 0.000 1.244 285 P CA -1.934 61.211 63.100 0.075 0.000 0.801 285 P CB 0.497 32.223 31.700 0.043 0.000 1.006 286 P HA 0.197 nan 4.420 nan 0.000 0.271 286 P C -0.569 176.754 177.300 0.039 0.000 1.218 286 P CA 0.651 63.794 63.100 0.072 0.000 0.780 286 P CB 0.257 32.004 31.700 0.079 0.000 0.901 287 D N 1.414 121.830 120.400 0.027 0.000 2.375 287 D HA 0.014 4.654 4.640 0.000 0.000 0.241 287 D C 0.920 177.223 176.300 0.006 0.000 1.361 287 D CA -0.281 53.728 54.000 0.014 0.000 0.995 287 D CB 0.943 41.750 40.800 0.012 0.000 1.312 287 D HN 0.437 nan 8.370 nan 0.000 0.576 288 E N 1.927 122.130 120.200 0.004 0.000 2.209 288 E HA -0.181 4.169 4.350 0.000 0.000 0.196 288 E C 0.341 176.936 176.600 -0.009 0.000 0.993 288 E CA 0.870 57.269 56.400 -0.002 0.000 0.819 288 E CB 0.187 29.886 29.700 -0.001 0.000 0.745 288 E HN 0.262 nan 8.360 nan 0.000 0.477 289 E N 0.547 120.742 120.200 -0.009 0.000 2.494 289 E HA 0.197 4.547 4.350 0.000 0.000 0.193 289 E C 0.288 176.874 176.600 -0.023 0.000 1.074 289 E CA 0.218 56.609 56.400 -0.016 0.000 0.867 289 E CB 0.208 29.900 29.700 -0.013 0.000 0.924 289 E HN 0.356 nan 8.360 nan 0.000 0.502 290 L N 0.832 122.041 121.223 -0.023 0.000 2.354 290 L HA 0.428 4.768 4.340 0.000 0.000 0.264 290 L C -2.371 174.473 176.870 -0.043 0.000 1.008 290 L CA -2.248 52.571 54.840 -0.035 0.000 0.819 290 L CB 1.954 43.998 42.059 -0.024 0.000 1.339 290 L HN -0.216 nan 8.230 nan 0.000 0.420 291 P HA 0.440 nan 4.420 nan 0.000 0.276 291 P C -0.168 177.093 177.300 -0.065 0.000 1.244 291 P CA 0.087 63.145 63.100 -0.071 0.000 0.801 291 P CB 0.994 32.632 31.700 -0.104 0.000 1.006 292 G N -0.017 108.749 108.800 -0.057 0.000 2.829 292 G HA2 -0.158 3.802 3.960 0.000 0.000 0.628 292 G HA3 -0.158 3.802 3.960 0.000 0.000 0.628 292 G C -0.795 174.073 174.900 -0.053 0.000 1.412 292 G CA -0.795 44.273 45.100 -0.053 0.000 0.864 292 G HN 0.537 nan 8.290 nan 0.000 0.544 293 L N -0.655 120.519 121.223 -0.082 0.000 2.469 293 L HA 0.716 5.056 4.340 0.000 0.000 0.253 293 L C 1.139 177.935 176.870 -0.122 0.000 1.143 293 L CA -0.813 53.954 54.840 -0.122 0.000 0.804 293 L CB 1.153 43.083 42.059 -0.215 0.000 1.214 293 L HN 0.972 nan 8.230 nan 0.000 0.476 294 V N -2.511 117.323 119.914 -0.133 0.000 2.680 294 V HA 0.360 4.480 4.120 0.000 0.000 0.309 294 V C 0.561 176.576 176.094 -0.131 0.000 1.052 294 V CA -0.364 61.890 62.300 -0.076 0.000 0.908 294 V CB 1.572 33.406 31.823 0.018 0.000 1.001 294 V HN 0.848 nan 8.190 nan 0.000 0.431 295 S N 0.757 116.442 115.700 -0.025 0.000 2.650 295 S HA 0.029 4.499 4.470 0.000 0.000 0.219 295 S C 0.784 175.525 174.600 0.235 0.000 0.960 295 S CA 0.565 58.857 58.200 0.153 0.000 0.925 295 S CB -0.861 62.454 63.200 0.192 0.000 0.775 295 S HN 1.279 nan 8.310 nan 0.000 0.525 296 D N 1.962 122.450 120.400 0.147 0.000 3.845 296 D HA -0.263 4.377 4.640 0.000 0.000 0.144 296 D C 0.666 177.050 176.300 0.139 0.000 0.889 296 D CA 2.589 56.707 54.000 0.197 0.000 1.096 296 D CB -1.514 39.431 40.800 0.241 0.000 0.515 296 D HN 0.668 nan 8.370 nan 0.000 0.525 297 S N 0.289 116.062 115.700 0.122 0.000 2.602 297 S HA 0.368 4.838 4.470 0.000 0.000 0.240 297 S C 0.712 175.318 174.600 0.011 0.000 0.992 297 S CA -0.644 57.585 58.200 0.047 0.000 0.971 297 S CB 0.115 63.319 63.200 0.005 0.000 0.855 297 S HN 0.383 nan 8.310 nan 0.000 0.481 298 L N 4.332 125.588 121.223 0.056 0.000 2.360 298 L HA 0.344 4.684 4.340 0.000 0.000 0.276 298 L C 0.430 177.324 176.870 0.040 0.000 1.121 298 L CA -0.208 54.632 54.840 -0.001 0.000 0.845 298 L CB -0.430 41.690 42.059 0.102 0.000 1.143 298 L HN 0.463 nan 8.230 nan 0.000 0.452 299 N N 5.080 123.772 118.700 -0.014 0.000 2.347 299 N HA 0.195 4.935 4.740 0.000 0.000 0.253 299 N C -2.155 173.422 175.510 0.112 0.000 1.274 299 N CA -1.753 51.322 53.050 0.041 0.000 0.941 299 N CB -0.185 38.323 38.487 0.034 0.000 1.200 299 N HN 0.156 nan 8.380 nan 0.000 0.514 300 P HA -0.193 nan 4.420 nan 0.000 0.215 300 P C 1.093 178.469 177.300 0.127 0.000 1.163 300 P CA 2.887 66.048 63.100 0.102 0.000 0.894 300 P CB -0.180 31.565 31.700 0.075 0.000 0.791 301 A N -1.219 121.671 122.820 0.117 0.000 1.902 301 A HA -0.249 4.071 4.320 0.000 0.000 0.217 301 A C 1.982 179.601 177.584 0.059 0.000 1.181 301 A CA 1.912 53.994 52.037 0.075 0.000 0.623 301 A CB -1.794 17.226 19.000 0.034 0.000 0.818 301 A HN 0.239 nan 8.150 nan 0.000 0.443 302 H N -0.413 118.659 119.070 0.004 0.000 2.357 302 H HA 0.141 4.697 4.556 -0.000 0.000 0.301 302 H C 2.475 177.860 175.328 0.096 0.000 1.082 302 H CA 1.465 57.479 56.048 -0.055 0.000 1.342 302 H CB -0.285 29.252 29.762 -0.376 0.000 1.389 302 H HN 0.500 nan 8.280 nan 0.000 0.511 303 A N 1.050 124.026 122.820 0.260 0.000 1.883 303 A HA -0.274 4.046 4.320 0.000 0.000 0.217 303 A C 2.297 180.088 177.584 0.345 0.000 1.186 303 A CA 2.004 54.279 52.037 0.396 0.000 0.624 303 A CB -0.682 18.568 19.000 0.416 0.000 0.822 303 A HN 0.416 nan 8.150 nan 0.000 0.444 304 R N -0.722 119.914 120.500 0.228 0.000 2.096 304 R HA -0.185 4.155 4.340 0.000 0.000 0.240 304 R C 1.837 178.223 176.300 0.144 0.000 1.139 304 R CA 2.077 58.281 56.100 0.174 0.000 0.952 304 R CB -0.473 29.901 30.300 0.123 0.000 0.854 304 R HN 0.408 nan 8.270 nan 0.000 0.436 305 I N 0.740 121.390 120.570 0.134 0.000 2.226 305 I HA -0.247 3.923 4.170 0.000 0.000 0.245 305 I C 2.171 178.215 176.117 -0.122 0.000 1.100 305 I CA 0.947 62.286 61.300 0.065 0.000 1.374 305 I CB -0.497 37.578 38.000 0.126 0.000 1.057 305 I HN 0.268 nan 8.210 nan 0.000 0.413 306 L N -0.436 120.736 121.223 -0.086 0.000 2.093 306 L HA -0.125 4.215 4.340 0.000 0.000 0.208 306 L C 2.177 178.960 176.870 -0.145 0.000 1.085 306 L CA 1.605 56.229 54.840 -0.360 0.000 0.755 306 L CB -0.714 41.014 42.059 -0.551 0.000 0.904 306 L HN 0.200 nan 8.230 nan 0.000 0.435 307 L N -0.934 120.417 121.223 0.214 0.000 2.093 307 L HA -0.158 4.182 4.340 0.000 0.000 0.208 307 L C 2.337 179.273 176.870 0.111 0.000 1.085 307 L CA 1.761 56.778 54.840 0.294 0.000 0.755 307 L CB -0.436 41.810 42.059 0.313 0.000 0.904 307 L HN 0.291 nan 8.230 nan 0.000 0.435 308 M N -1.367 118.261 119.600 0.047 0.000 2.065 308 M HA -0.251 4.229 4.480 0.000 0.000 0.259 308 M C 2.267 178.543 176.300 -0.039 0.000 1.069 308 M CA 1.916 57.234 55.300 0.031 0.000 1.110 308 M CB -0.665 31.971 32.600 0.059 0.000 1.328 308 M HN 0.261 nan 8.290 nan 0.000 0.405 309 L N 0.016 121.105 121.223 -0.224 0.000 2.046 309 L HA -0.164 4.176 4.340 0.000 0.000 0.208 309 L C 2.893 179.647 176.870 -0.194 0.000 1.077 309 L CA 1.188 55.796 54.840 -0.387 0.000 0.747 309 L CB -0.902 40.592 42.059 -0.941 0.000 0.896 309 L HN 0.304 nan 8.230 nan 0.000 0.432 310 A N 0.127 122.868 122.820 -0.132 0.000 1.883 310 A HA -0.181 4.139 4.320 0.000 0.000 0.217 310 A C 2.195 179.940 177.584 0.268 0.000 1.186 310 A CA 1.505 53.718 52.037 0.294 0.000 0.624 310 A CB -0.824 18.441 19.000 0.441 0.000 0.822 310 A HN 0.387 nan 8.150 nan 0.000 0.444 311 L N 0.354 121.673 121.223 0.159 0.000 2.456 311 L HA -0.116 4.224 4.340 0.000 0.000 0.224 311 L C 2.638 179.574 176.870 0.110 0.000 1.148 311 L CA 1.424 56.341 54.840 0.129 0.000 0.825 311 L CB -0.613 41.506 42.059 0.100 0.000 0.937 311 L HN 0.698 nan 8.230 nan 0.000 0.450 312 T N -4.022 110.596 114.554 0.106 0.000 3.067 312 T HA -0.040 4.310 4.350 0.000 0.000 0.261 312 T C 1.935 176.698 174.700 0.105 0.000 1.110 312 T CA 0.291 62.446 62.100 0.091 0.000 1.113 312 T CB 0.081 68.996 68.868 0.077 0.000 0.917 312 T HN 0.278 nan 8.240 nan 0.000 0.499 313 R N -0.098 120.493 120.500 0.152 0.000 2.146 313 R HA 0.324 4.664 4.340 0.000 0.000 0.206 313 R C 0.776 177.156 176.300 0.133 0.000 1.049 313 R CA 0.742 56.930 56.100 0.146 0.000 1.029 313 R CB 0.433 30.848 30.300 0.191 0.000 0.949 313 R HN 0.413 nan 8.270 nan 0.000 0.471 314 T N -2.209 112.437 114.554 0.153 0.000 2.677 314 T HA 0.092 4.442 4.350 0.000 0.000 0.305 314 T C -0.691 174.070 174.700 0.101 0.000 1.569 314 T CA -0.284 61.880 62.100 0.107 0.000 0.984 314 T CB 1.320 70.242 68.868 0.090 0.000 1.629 314 T HN 0.058 nan 8.240 nan 0.000 0.494 315 S N 0.053 115.792 115.700 0.064 0.000 2.733 315 S HA 0.270 4.740 4.470 0.000 0.000 0.247 315 S C -0.061 174.556 174.600 0.028 0.000 1.043 315 S CA -0.207 58.025 58.200 0.053 0.000 1.066 315 S CB 0.170 63.396 63.200 0.043 0.000 1.045 315 S HN 0.686 nan 8.310 nan 0.000 0.586 316 D N 4.746 125.155 120.400 0.016 0.000 2.368 316 D HA 0.143 4.783 4.640 0.000 0.000 0.268 316 D C -0.954 175.331 176.300 -0.025 0.000 1.298 316 D CA -1.596 52.399 54.000 -0.009 0.000 0.938 316 D CB 1.352 42.139 40.800 -0.023 0.000 1.101 316 D HN 0.147 nan 8.370 nan 0.000 0.509 317 P HA -0.200 nan 4.420 nan 0.000 0.218 317 P C 1.297 178.576 177.300 -0.035 0.000 1.148 317 P CA 1.019 64.103 63.100 -0.027 0.000 0.822 317 P CB 0.451 32.137 31.700 -0.023 0.000 0.784 318 K N -0.074 120.306 120.400 -0.034 0.000 2.057 318 K HA -0.066 4.254 4.320 0.000 0.000 0.206 318 K C 2.069 178.630 176.600 -0.064 0.000 1.050 318 K CA 1.103 57.373 56.287 -0.028 0.000 0.935 318 K CB -0.316 32.171 32.500 -0.021 0.000 0.715 318 K HN -0.077 nan 8.250 nan 0.000 0.439 319 V N 1.564 121.404 119.914 -0.124 0.000 2.307 319 V HA -0.238 3.882 4.120 0.000 0.000 0.245 319 V C 2.200 178.013 176.094 -0.468 0.000 1.045 319 V CA 1.607 63.734 62.300 -0.289 0.000 1.024 319 V CB -0.303 31.346 31.823 -0.289 0.000 0.651 319 V HN 0.307 nan 8.190 nan 0.000 0.449 320 I N -0.134 120.291 120.570 -0.242 0.000 2.286 320 I HA -0.280 3.890 4.170 0.000 0.000 0.248 320 I C 2.633 178.822 176.117 0.120 0.000 1.115 320 I CA 1.524 62.814 61.300 -0.017 0.000 1.392 320 I CB -0.397 37.657 38.000 0.090 0.000 1.065 320 I HN 0.344 nan 8.210 nan 0.000 0.418 321 Q N 1.399 121.209 119.800 0.015 0.000 2.084 321 Q HA -0.274 4.066 4.340 0.000 0.000 0.202 321 Q C 1.955 178.037 176.000 0.136 0.000 0.978 321 Q CA 1.963 57.784 55.803 0.030 0.000 0.844 321 Q CB -0.180 28.578 28.738 0.033 0.000 0.898 321 Q HN 0.398 nan 8.270 nan 0.000 0.426 322 E N -1.131 119.150 120.200 0.135 0.000 2.077 322 E HA -0.182 4.168 4.350 0.000 0.000 0.193 322 E C 1.522 178.349 176.600 0.379 0.000 0.989 322 E CA 1.287 57.822 56.400 0.224 0.000 0.800 322 E CB -0.436 29.326 29.700 0.103 0.000 0.746 322 E HN 0.470 nan 8.360 nan 0.000 0.452 323 Y N -0.467 120.050 120.300 0.361 0.000 2.128 323 Y HA -0.164 4.386 4.550 0.000 0.000 0.284 323 Y C 2.027 178.177 175.900 0.415 0.000 1.154 323 Y CA 1.011 59.402 58.100 0.486 0.000 1.149 323 Y CB -0.977 37.740 38.460 0.427 0.000 0.976 323 Y HN 0.123 nan 8.280 nan 0.000 0.505 324 F N -1.238 118.895 119.950 0.304 0.000 2.546 324 F HA -0.143 4.385 4.527 0.000 0.000 0.298 324 F C 2.099 177.928 175.800 0.049 0.000 1.120 324 F CA 1.055 59.132 58.000 0.129 0.000 1.456 324 F CB -0.266 38.712 39.000 -0.036 0.000 1.088 324 F HN 0.204 nan 8.300 nan 0.000 0.572 325 H N -1.917 117.370 119.070 0.362 0.000 2.648 325 H HA 0.148 4.704 4.556 0.000 0.000 0.265 325 H C 2.100 177.536 175.328 0.180 0.000 0.961 325 H CA 1.527 57.714 56.048 0.231 0.000 1.185 325 H CB -0.044 29.823 29.762 0.175 0.000 1.449 325 H HN 0.251 nan 8.280 nan 0.000 0.523 326 T N -3.139 111.599 114.554 0.307 0.000 2.959 326 T HA 0.138 4.488 4.350 0.000 0.000 0.254 326 T C 0.468 175.138 174.700 -0.050 0.000 1.003 326 T CA -0.156 62.014 62.100 0.116 0.000 0.950 326 T CB 0.158 69.062 68.868 0.060 0.000 1.090 326 T HN -0.082 nan 8.240 nan 0.000 0.503 327 Y N 0.000 120.405 120.300 0.176 0.000 2.660 327 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 327 Y CA 0.000 58.199 58.100 0.164 0.000 1.940 327 Y CB 0.000 38.533 38.460 0.122 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758