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 3f88_1_A DATA FIRST_RESID 35 DATA SEQUENCE SKVTTVVATP GQGPDRPQEV SYTDTKVIGN GSFGVVYQAK LCDSGELVAI DATA SEQUENCE KKVLQDKRFK NRELQIMRKL DHCNIVRLRY FFYSSXXXXX XVYLNLVLDY DATA SEQUENCE VPETVYRVAR HYSRAKQTLP VIYVKLYMYQ LFRSLAYIHS FGICHRDIKP DATA SEQUENCE QNLLLDPDTA VLKLCDFGSA KQLVRGEPNV SXICSRYYRA PELIFGATDY DATA SEQUENCE TSSIDVWSAG CVLAELLLGQ PIFPGDSGVD QLVEIIKVLG TPTREQIREM DATA SEQUENCE NPNXXEFKFP QIKAHPWTKV FRPRTPPEAI ALCSRLLEYT PTARLTPLEA DATA SEQUENCE CAHSFFDELR DPNVKLPNGR DTPALFNFTT QELSSNPPLA TILIPPHAR 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 35 S HA 0.000 nan 4.470 nan 0.000 0.327 35 S C 0.000 174.573 174.600 -0.045 0.000 1.055 35 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 35 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 36 K N 2.452 122.820 120.400 -0.054 0.000 2.491 36 K HA 0.238 4.560 4.320 0.004 0.000 0.279 36 K C -0.304 176.218 176.600 -0.129 0.000 1.026 36 K CA -0.307 55.929 56.287 -0.085 0.000 1.070 36 K CB 0.083 32.531 32.500 -0.087 0.000 0.887 36 K HN 0.217 nan 8.250 nan 0.000 0.481 37 V N 4.109 123.938 119.914 -0.142 0.000 2.406 37 V HA 0.080 4.203 4.120 0.004 0.000 0.272 37 V C -0.037 175.889 176.094 -0.279 0.000 1.043 37 V CA -0.373 61.811 62.300 -0.193 0.000 0.915 37 V CB 1.284 33.024 31.823 -0.138 0.000 0.988 37 V HN 0.849 nan 8.190 nan 0.000 0.466 38 T N 3.913 118.175 114.554 -0.486 0.000 2.795 38 T HA 0.401 4.753 4.350 0.004 0.000 0.282 38 T C 0.087 174.435 174.700 -0.587 0.000 0.980 38 T CA -0.270 61.468 62.100 -0.603 0.000 1.012 38 T CB 1.107 69.414 68.868 -0.935 0.000 0.936 38 T HN 0.666 nan 8.240 nan 0.000 0.457 39 T N 3.502 117.838 114.554 -0.364 0.000 2.809 39 T HA 0.546 4.898 4.350 0.004 0.000 0.296 39 T C 0.383 174.925 174.700 -0.263 0.000 1.015 39 T CA -0.667 61.264 62.100 -0.282 0.000 0.954 39 T CB 0.617 69.371 68.868 -0.190 0.000 0.950 39 T HN 0.535 nan 8.240 nan 0.000 0.450 40 V N 1.373 121.090 119.914 -0.328 0.000 3.193 40 V HA 0.830 4.953 4.120 0.004 0.000 0.320 40 V C -0.245 175.659 176.094 -0.317 0.000 1.112 40 V CA -0.930 61.131 62.300 -0.398 0.000 1.026 40 V CB 1.583 32.820 31.823 -0.976 0.000 1.128 40 V HN 0.482 nan 8.190 nan 0.000 0.452 41 V N 1.653 121.435 119.914 -0.220 0.000 2.334 41 V HA 0.815 4.937 4.120 0.004 0.000 0.281 41 V C 0.338 176.380 176.094 -0.087 0.000 1.016 41 V CA 0.215 62.438 62.300 -0.127 0.000 0.832 41 V CB 0.636 32.431 31.823 -0.047 0.000 0.999 41 V HN 1.347 nan 8.190 nan 0.000 0.439 42 A N 3.485 126.233 122.820 -0.121 0.000 2.371 42 A HA 0.809 5.131 4.320 0.004 0.000 0.311 42 A C -0.025 177.534 177.584 -0.042 0.000 1.068 42 A CA -0.557 51.444 52.037 -0.059 0.000 0.744 42 A CB 1.437 20.392 19.000 -0.074 0.000 1.239 42 A HN 0.631 nan 8.150 nan 0.000 0.435 43 T N 4.588 118.987 114.554 -0.258 0.000 2.817 43 T HA 0.465 4.817 4.350 0.004 0.000 0.293 43 T C -2.429 172.231 174.700 -0.066 0.000 0.964 43 T CA -0.692 61.238 62.100 -0.283 0.000 1.085 43 T CB 0.786 69.231 68.868 -0.705 0.000 0.921 43 T HN 0.433 nan 8.240 nan 0.000 0.502 44 P HA 0.107 nan 4.420 nan 0.000 0.270 44 P C 1.107 178.445 177.300 0.063 0.000 1.227 44 P CA -0.050 63.021 63.100 -0.048 0.000 0.788 44 P CB 0.364 32.035 31.700 -0.047 0.000 0.926 45 G N 0.177 108.964 108.800 -0.022 0.000 2.453 45 G HA2 -0.149 3.814 3.960 0.004 0.000 0.215 45 G HA3 -0.149 3.814 3.960 0.004 0.000 0.215 45 G C 0.958 175.879 174.900 0.035 0.000 1.147 45 G CA 0.675 45.816 45.100 0.068 0.000 0.802 45 G HN 0.436 nan 8.290 nan 0.000 0.535 46 Q N -0.471 119.325 119.800 -0.008 0.000 2.189 46 Q HA 0.319 4.661 4.340 0.004 0.000 0.223 46 Q C 1.227 177.232 176.000 0.009 0.000 0.828 46 Q CA 0.165 55.965 55.803 -0.006 0.000 0.967 46 Q CB 1.312 30.035 28.738 -0.024 0.000 1.139 46 Q HN 0.363 nan 8.270 nan 0.000 0.497 47 G N 0.616 109.427 108.800 0.019 0.000 2.543 47 G HA2 0.513 4.475 3.960 0.004 0.000 0.267 47 G HA3 0.513 4.475 3.960 0.004 0.000 0.267 47 G C -2.185 172.742 174.900 0.045 0.000 1.406 47 G CA -0.925 44.191 45.100 0.027 0.000 1.048 47 G HN 0.027 nan 8.290 nan 0.000 0.548 48 P HA 0.235 nan 4.420 nan 0.000 0.276 48 P C -0.774 176.567 177.300 0.067 0.000 1.261 48 P CA -0.675 62.456 63.100 0.052 0.000 0.800 48 P CB 0.635 32.359 31.700 0.040 0.000 1.066 49 D N 1.542 121.989 120.400 0.079 0.000 2.357 49 D HA 0.017 4.659 4.640 0.004 0.000 0.265 49 D C 0.231 176.563 176.300 0.054 0.000 1.334 49 D CA 0.807 54.860 54.000 0.088 0.000 0.984 49 D CB 0.045 40.909 40.800 0.107 0.000 1.077 49 D HN 0.223 nan 8.370 nan 0.000 0.514 50 R N 3.514 124.039 120.500 0.041 0.000 2.818 50 R HA 0.187 4.529 4.340 0.004 0.000 0.258 50 R C -2.649 173.666 176.300 0.026 0.000 1.797 50 R CA -1.333 54.786 56.100 0.032 0.000 1.532 50 R CB 1.247 31.569 30.300 0.036 0.000 1.413 50 R HN 0.150 nan 8.270 nan 0.000 0.622 51 P HA -0.056 nan 4.420 nan 0.000 0.264 51 P C -0.948 176.351 177.300 -0.003 0.000 1.183 51 P CA 0.368 63.464 63.100 -0.007 0.000 0.763 51 P CB 0.882 32.575 31.700 -0.010 0.000 0.807 52 Q N 1.086 120.878 119.800 -0.013 0.000 2.345 52 Q HA 0.286 4.628 4.340 0.004 0.000 0.268 52 Q C -0.321 175.617 176.000 -0.104 0.000 1.054 52 Q CA -0.795 54.986 55.803 -0.037 0.000 0.835 52 Q CB 2.072 30.805 28.738 -0.007 0.000 1.339 52 Q HN 0.410 nan 8.270 nan 0.000 0.447 53 E N 1.056 121.195 120.200 -0.100 0.000 2.324 53 E HA 0.200 4.553 4.350 0.004 0.000 0.271 53 E C -1.080 175.411 176.600 -0.183 0.000 1.028 53 E CA -0.044 56.275 56.400 -0.135 0.000 0.890 53 E CB 1.002 30.641 29.700 -0.101 0.000 1.004 53 E HN 0.136 nan 8.360 nan 0.000 0.431 54 V N 3.208 122.972 119.914 -0.250 0.000 2.483 54 V HA 0.179 4.301 4.120 0.004 0.000 0.297 54 V C -0.582 175.401 176.094 -0.185 0.000 1.027 54 V CA -0.623 61.500 62.300 -0.294 0.000 0.855 54 V CB 2.005 33.505 31.823 -0.539 0.000 0.995 54 V HN 0.589 nan 8.190 nan 0.000 0.424 55 S N 5.426 121.052 115.700 -0.125 0.000 2.437 55 S HA 0.774 5.246 4.470 0.004 0.000 0.305 55 S C -0.869 173.721 174.600 -0.017 0.000 1.109 55 S CA -0.582 57.544 58.200 -0.123 0.000 1.099 55 S CB 0.943 64.065 63.200 -0.130 0.000 1.004 55 S HN 0.709 nan 8.310 nan 0.000 0.475 56 Y N -0.372 119.848 120.300 -0.134 0.000 2.602 56 Y HA 0.929 5.482 4.550 0.004 0.000 0.342 56 Y C 0.003 175.858 175.900 -0.075 0.000 1.029 56 Y CA -0.966 57.078 58.100 -0.092 0.000 1.080 56 Y CB 1.358 39.772 38.460 -0.077 0.000 1.284 56 Y HN 0.506 nan 8.280 nan 0.000 0.485 57 T N -0.530 114.080 114.554 0.093 0.000 2.731 57 T HA 0.300 4.652 4.350 0.004 0.000 0.300 57 T C -1.404 173.334 174.700 0.064 0.000 1.283 57 T CA -0.164 61.939 62.100 0.005 0.000 1.005 57 T CB 0.780 69.625 68.868 -0.037 0.000 1.420 57 T HN 0.859 nan 8.240 nan 0.000 0.503 58 D N 1.016 121.433 120.400 0.029 0.000 2.837 58 D HA -0.112 4.530 4.640 0.004 0.000 0.230 58 D C -0.259 176.083 176.300 0.069 0.000 1.152 58 D CA 1.098 55.118 54.000 0.034 0.000 0.736 58 D CB -1.731 39.078 40.800 0.015 0.000 1.084 58 D HN 0.595 nan 8.370 nan 0.000 0.429 59 T N 1.294 115.907 114.554 0.099 0.000 2.751 59 T HA 0.174 4.526 4.350 0.004 0.000 0.279 59 T C 0.908 175.698 174.700 0.149 0.000 0.941 59 T CA 0.102 62.286 62.100 0.140 0.000 1.192 59 T CB 0.712 69.649 68.868 0.116 0.000 0.883 59 T HN 0.278 nan 8.240 nan 0.000 0.534 60 K N 1.058 121.570 120.400 0.186 0.000 2.295 60 K HA 0.741 5.063 4.320 0.004 0.000 0.239 60 K C -0.865 175.916 176.600 0.302 0.000 0.991 60 K CA -1.128 55.276 56.287 0.196 0.000 0.845 60 K CB 1.870 34.437 32.500 0.111 0.000 1.197 60 K HN 0.276 nan 8.250 nan 0.000 0.441 61 V N 3.347 123.383 119.914 0.203 0.000 2.407 61 V HA 0.310 4.433 4.120 0.004 0.000 0.278 61 V C 0.458 176.562 176.094 0.017 0.000 1.037 61 V CA -0.501 61.812 62.300 0.023 0.000 0.900 61 V CB 0.439 32.196 31.823 -0.110 0.000 0.983 61 V HN 0.901 nan 8.190 nan 0.000 0.459 62 I N 4.044 124.620 120.570 0.010 0.000 4.288 62 I HA 0.724 4.896 4.170 0.004 0.000 0.331 62 I C 0.626 176.775 176.117 0.053 0.000 1.322 62 I CA 0.173 61.505 61.300 0.055 0.000 1.149 62 I CB 0.604 38.668 38.000 0.107 0.000 1.112 62 I HN 0.691 nan 8.210 nan 0.000 0.403 63 G N 1.401 110.227 108.800 0.043 0.000 2.718 63 G HA2 0.514 4.477 3.960 0.004 0.000 0.295 63 G HA3 0.514 4.477 3.960 0.004 0.000 0.295 63 G C -2.022 172.935 174.900 0.095 0.000 1.421 63 G CA -0.730 44.466 45.100 0.159 0.000 0.902 63 G HN 0.261 nan 8.290 nan 0.000 0.501 64 N N 0.159 118.868 118.700 0.014 0.000 2.752 64 N HA 0.582 5.325 4.740 0.004 0.000 0.268 64 N C -0.051 175.205 175.510 -0.423 0.000 1.190 64 N CA 0.127 53.045 53.050 -0.219 0.000 0.897 64 N CB 1.091 39.481 38.487 -0.161 0.000 1.515 64 N HN 1.033 nan 8.380 nan 0.000 0.567 65 G N 0.121 108.371 108.800 -0.916 0.000 2.677 65 G HA2 0.183 4.146 3.960 0.004 0.000 0.283 65 G HA3 0.183 4.146 3.960 0.004 0.000 0.283 65 G C 0.463 174.877 174.900 -0.811 0.000 1.221 65 G CA -0.076 44.499 45.100 -0.876 0.000 0.851 65 G HN 0.563 nan 8.290 nan 0.000 0.504 66 S N -0.357 115.012 115.700 -0.552 0.000 2.465 66 S HA -0.113 4.360 4.470 0.004 0.000 0.241 66 S C 1.885 176.376 174.600 -0.181 0.000 1.000 66 S CA 2.114 60.157 58.200 -0.263 0.000 0.964 66 S CB -0.650 62.484 63.200 -0.110 0.000 0.763 66 S HN 0.884 nan 8.310 nan 0.000 0.512 67 F N 0.512 120.442 119.950 -0.034 0.000 2.789 67 F HA 0.624 5.153 4.527 0.003 0.000 0.300 67 F C 1.367 177.159 175.800 -0.013 0.000 1.132 67 F CA -0.373 57.612 58.000 -0.024 0.000 1.404 67 F CB -0.621 38.356 39.000 -0.037 0.000 1.114 67 F HN 0.441 nan 8.300 nan 0.000 0.584 68 G N 0.578 109.220 108.800 -0.264 0.000 2.594 68 G HA2 -0.051 3.911 3.960 0.004 0.000 0.217 68 G HA3 -0.051 3.911 3.960 0.004 0.000 0.217 68 G C -1.241 173.562 174.900 -0.162 0.000 1.163 68 G CA -0.478 44.559 45.100 -0.105 0.000 1.074 68 G HN 0.302 nan 8.290 nan 0.000 0.589 69 V N 0.400 120.296 119.914 -0.030 0.000 2.588 69 V HA 0.675 4.798 4.120 0.004 0.000 0.304 69 V C 0.023 176.083 176.094 -0.056 0.000 1.042 69 V CA -0.638 61.583 62.300 -0.132 0.000 0.877 69 V CB 1.591 33.231 31.823 -0.305 0.000 0.996 69 V HN 0.954 nan 8.190 nan 0.000 0.425 70 V N 5.053 124.946 119.914 -0.036 0.000 2.495 70 V HA 0.559 4.681 4.120 0.004 0.000 0.298 70 V C -1.094 174.922 176.094 -0.130 0.000 1.031 70 V CA -0.695 61.606 62.300 0.001 0.000 0.871 70 V CB 1.712 33.571 31.823 0.059 0.000 0.988 70 V HN 0.760 nan 8.190 nan 0.000 0.432 71 Y N 2.095 122.445 120.300 0.083 0.000 2.509 71 Y HA 0.543 5.095 4.550 0.004 0.000 0.341 71 Y C 0.264 176.214 175.900 0.083 0.000 1.038 71 Y CA -0.543 57.604 58.100 0.078 0.000 1.089 71 Y CB 1.900 40.399 38.460 0.065 0.000 1.241 71 Y HN 0.513 nan 8.280 nan 0.000 0.468 72 Q N 1.429 121.385 119.800 0.261 0.000 2.235 72 Q HA 0.845 5.188 4.340 0.004 0.000 0.256 72 Q C -1.436 174.630 176.000 0.109 0.000 0.951 72 Q CA -0.765 55.125 55.803 0.145 0.000 0.890 72 Q CB 1.688 30.452 28.738 0.044 0.000 1.279 72 Q HN 0.824 nan 8.270 nan 0.000 0.444 73 A N 2.767 125.613 122.820 0.043 0.000 2.610 73 A HA 0.560 4.882 4.320 0.004 0.000 0.291 73 A C -1.856 175.742 177.584 0.024 0.000 1.086 73 A CA -0.734 51.341 52.037 0.064 0.000 0.677 73 A CB 1.876 20.909 19.000 0.056 0.000 1.278 73 A HN 0.609 nan 8.150 nan 0.000 0.414 74 K N 1.642 122.077 120.400 0.059 0.000 2.323 74 K HA 0.607 4.929 4.320 0.004 0.000 0.259 74 K C -1.334 175.312 176.600 0.076 0.000 0.947 74 K CA -0.538 55.771 56.287 0.036 0.000 0.819 74 K CB 0.952 33.459 32.500 0.012 0.000 1.109 74 K HN 0.694 nan 8.250 nan 0.000 0.429 75 L N 4.648 125.909 121.223 0.063 0.000 2.418 75 L HA 0.055 4.397 4.340 0.004 0.000 0.274 75 L C 1.438 178.331 176.870 0.037 0.000 1.135 75 L CA -0.735 54.144 54.840 0.065 0.000 0.870 75 L CB 0.705 42.800 42.059 0.060 0.000 1.154 75 L HN 0.903 nan 8.230 nan 0.000 0.462 76 C N 1.321 120.635 119.300 0.023 0.000 2.403 76 C HA -0.167 4.296 4.460 0.004 0.000 0.277 76 C C 2.000 176.988 174.990 -0.003 0.000 1.248 76 C CA 1.267 60.284 59.018 -0.002 0.000 1.762 76 C CB -0.914 26.810 27.740 -0.027 0.000 2.014 76 C HN 0.990 nan 8.230 nan 0.000 0.486 77 D N 0.140 120.540 120.400 -0.001 0.000 2.324 77 D HA -0.037 4.606 4.640 0.004 0.000 0.212 77 D C 1.947 178.254 176.300 0.012 0.000 0.984 77 D CA 1.246 55.247 54.000 0.001 0.000 0.885 77 D CB -0.878 39.920 40.800 -0.003 0.000 0.996 77 D HN 0.557 nan 8.370 nan 0.000 0.505 78 S N -0.478 115.235 115.700 0.022 0.000 2.478 78 S HA 0.281 4.753 4.470 0.004 0.000 0.222 78 S C 2.020 176.635 174.600 0.024 0.000 1.008 78 S CA 0.759 58.977 58.200 0.029 0.000 0.928 78 S CB -0.368 62.859 63.200 0.046 0.000 0.781 78 S HN 0.528 nan 8.310 nan 0.000 0.518 79 G N 0.801 109.614 108.800 0.021 0.000 2.179 79 G HA2 -0.245 3.717 3.960 0.004 0.000 0.260 79 G HA3 -0.245 3.717 3.960 0.004 0.000 0.260 79 G C -0.144 174.768 174.900 0.019 0.000 0.977 79 G CA 0.317 45.426 45.100 0.016 0.000 0.641 79 G HN 0.596 nan 8.290 nan 0.000 0.533 80 E N 0.272 120.491 120.200 0.033 0.000 2.360 80 E HA 0.377 4.729 4.350 0.004 0.000 0.269 80 E C 0.764 177.385 176.600 0.035 0.000 1.022 80 E CA -0.309 56.116 56.400 0.041 0.000 0.887 80 E CB 0.790 30.526 29.700 0.060 0.000 0.990 80 E HN 0.342 nan 8.360 nan 0.000 0.426 81 L N 3.186 124.425 121.223 0.025 0.000 2.371 81 L HA 0.270 4.612 4.340 0.004 0.000 0.272 81 L C 0.169 177.088 176.870 0.081 0.000 1.124 81 L CA -0.391 54.440 54.840 -0.015 0.000 0.816 81 L CB 0.887 42.859 42.059 -0.145 0.000 1.129 81 L HN 0.336 nan 8.230 nan 0.000 0.448 82 V N -0.057 119.902 119.914 0.074 0.000 3.114 82 V HA 0.927 5.049 4.120 0.004 0.000 0.308 82 V C -0.537 175.663 176.094 0.176 0.000 1.168 82 V CA -0.844 61.540 62.300 0.141 0.000 1.015 82 V CB 1.708 33.584 31.823 0.087 0.000 1.050 82 V HN 0.811 nan 8.190 nan 0.000 0.433 83 A N 2.757 125.697 122.820 0.200 0.000 2.337 83 A HA 0.976 5.299 4.320 0.004 0.000 0.331 83 A C -0.649 177.008 177.584 0.122 0.000 1.137 83 A CA -0.860 51.293 52.037 0.194 0.000 0.807 83 A CB 1.183 20.291 19.000 0.181 0.000 1.250 83 A HN 1.065 nan 8.150 nan 0.000 0.468 84 I N 1.346 122.003 120.570 0.145 0.000 2.497 84 I HA 0.286 4.458 4.170 0.004 0.000 0.284 84 I C -0.246 175.978 176.117 0.179 0.000 1.060 84 I CA -0.401 60.971 61.300 0.120 0.000 1.071 84 I CB 1.805 39.847 38.000 0.070 0.000 1.216 84 I HN 0.669 nan 8.210 nan 0.000 0.442 85 K N 6.386 126.846 120.400 0.100 0.000 2.276 85 K HA 0.295 4.617 4.320 0.004 0.000 0.285 85 K C -0.407 176.244 176.600 0.084 0.000 1.062 85 K CA -0.534 55.814 56.287 0.103 0.000 0.918 85 K CB 1.039 33.583 32.500 0.074 0.000 1.055 85 K HN 0.508 nan 8.250 nan 0.000 0.477 86 K N 4.085 124.562 120.400 0.129 0.000 2.334 86 K HA 0.232 4.554 4.320 0.004 0.000 0.265 86 K C -1.513 175.164 176.600 0.128 0.000 1.039 86 K CA -0.635 55.716 56.287 0.107 0.000 0.920 86 K CB 1.249 33.853 32.500 0.173 0.000 1.160 86 K HN 0.279 nan 8.250 nan 0.000 0.451 87 V N 5.515 125.524 119.914 0.158 0.000 2.555 87 V HA 0.289 4.411 4.120 0.004 0.000 0.302 87 V C -0.524 175.741 176.094 0.286 0.000 1.038 87 V CA -1.178 61.235 62.300 0.189 0.000 0.887 87 V CB 1.572 33.468 31.823 0.122 0.000 0.991 87 V HN 0.769 nan 8.190 nan 0.000 0.434 88 L N 4.872 126.268 121.223 0.288 0.000 2.525 88 L HA 0.294 4.636 4.340 0.004 0.000 0.278 88 L C -0.188 176.671 176.870 -0.018 0.000 1.218 88 L CA 1.014 55.921 54.840 0.111 0.000 0.878 88 L CB 0.500 42.617 42.059 0.097 0.000 1.127 88 L HN 0.835 nan 8.230 nan 0.000 0.492 89 Q N 1.951 121.644 119.800 -0.179 0.000 2.389 89 Q HA 0.352 4.694 4.340 0.004 0.000 0.277 89 Q C -0.289 175.637 176.000 -0.124 0.000 1.082 89 Q CA -0.533 55.246 55.803 -0.040 0.000 0.810 89 Q CB 1.866 30.651 28.738 0.078 0.000 1.374 89 Q HN 0.791 nan 8.270 nan 0.000 0.422 90 D N 1.313 121.700 120.400 -0.022 0.000 2.049 90 D HA 0.041 4.683 4.640 0.004 0.000 0.240 90 D C 0.550 176.827 176.300 -0.038 0.000 0.979 90 D CA 1.040 55.010 54.000 -0.050 0.000 0.915 90 D CB 0.253 41.048 40.800 -0.008 0.000 1.050 90 D HN 0.486 nan 8.370 nan 0.000 0.444 91 K N -2.520 117.886 120.400 0.011 0.000 2.503 91 K HA 0.239 4.561 4.320 0.004 0.000 0.153 91 K C -0.164 176.441 176.600 0.009 0.000 1.954 91 K CA -0.090 56.194 56.287 -0.006 0.000 1.268 91 K CB 0.751 33.241 32.500 -0.016 0.000 2.075 91 K HN -0.153 nan 8.250 nan 0.000 0.552 92 R N 0.368 120.900 120.500 0.053 0.000 2.711 92 R HA 0.276 4.618 4.340 0.004 0.000 0.350 92 R C -1.708 174.681 176.300 0.149 0.000 1.146 92 R CA -0.294 55.844 56.100 0.063 0.000 1.190 92 R CB 0.647 30.970 30.300 0.039 0.000 1.312 92 R HN -0.068 nan 8.270 nan 0.000 0.635 93 F N 0.773 120.714 119.950 -0.013 0.000 2.493 93 F HA 0.405 4.934 4.527 0.004 0.000 0.329 93 F C -0.262 175.540 175.800 0.004 0.000 1.126 93 F CA -1.070 56.925 58.000 -0.007 0.000 0.937 93 F CB 1.368 40.360 39.000 -0.012 0.000 1.146 93 F HN -0.214 nan 8.300 nan 0.000 0.442 94 K N 5.310 125.454 120.400 -0.428 0.000 2.316 94 K HA 0.085 4.407 4.320 0.004 0.000 0.289 94 K C -0.079 176.375 176.600 -0.244 0.000 1.070 94 K CA -0.323 55.805 56.287 -0.266 0.000 0.928 94 K CB 0.230 32.581 32.500 -0.248 0.000 1.039 94 K HN 0.591 nan 8.250 nan 0.000 0.480 95 N N 3.532 122.189 118.700 -0.073 0.000 2.497 95 N HA -0.017 4.725 4.740 0.004 0.000 0.268 95 N C 0.483 175.951 175.510 -0.070 0.000 1.171 95 N CA 0.379 53.413 53.050 -0.027 0.000 0.948 95 N CB 0.882 39.377 38.487 0.014 0.000 1.069 95 N HN 0.638 nan 8.380 nan 0.000 0.460 96 R N 2.874 123.346 120.500 -0.046 0.000 2.112 96 R HA -0.028 4.314 4.340 0.004 0.000 0.216 96 R C 1.658 177.934 176.300 -0.041 0.000 1.080 96 R CA 0.650 56.720 56.100 -0.049 0.000 0.996 96 R CB -0.012 30.274 30.300 -0.024 0.000 0.902 96 R HN 0.727 nan 8.270 nan 0.000 0.449 97 E N 0.507 120.698 120.200 -0.015 0.000 2.058 97 E HA -0.245 4.107 4.350 0.004 0.000 0.194 97 E C 1.896 178.445 176.600 -0.085 0.000 0.997 97 E CA 1.376 57.773 56.400 -0.005 0.000 0.801 97 E CB -0.052 29.667 29.700 0.031 0.000 0.746 97 E HN 0.232 nan 8.360 nan 0.000 0.450 98 L N 1.173 122.319 121.223 -0.129 0.000 2.017 98 L HA -0.204 4.139 4.340 0.004 0.000 0.208 98 L C 2.314 179.031 176.870 -0.255 0.000 1.073 98 L CA 1.809 56.501 54.840 -0.247 0.000 0.745 98 L CB -0.509 41.355 42.059 -0.325 0.000 0.894 98 L HN 0.182 nan 8.230 nan 0.000 0.432 99 Q N -0.493 119.195 119.800 -0.188 0.000 2.096 99 Q HA -0.256 4.086 4.340 0.004 0.000 0.208 99 Q C 2.275 178.175 176.000 -0.167 0.000 0.993 99 Q CA 2.455 58.161 55.803 -0.162 0.000 0.862 99 Q CB -0.302 28.366 28.738 -0.116 0.000 0.915 99 Q HN 0.608 nan 8.270 nan 0.000 0.416 100 I N -0.460 120.018 120.570 -0.153 0.000 2.286 100 I HA -0.246 3.927 4.170 0.004 0.000 0.245 100 I C 2.292 178.251 176.117 -0.264 0.000 1.104 100 I CA 0.545 61.737 61.300 -0.179 0.000 1.397 100 I CB -0.114 37.823 38.000 -0.104 0.000 1.072 100 I HN 0.284 nan 8.210 nan 0.000 0.417 101 M N 0.997 120.440 119.600 -0.263 0.000 2.149 101 M HA -0.200 4.282 4.480 0.004 0.000 0.261 101 M C 2.183 178.342 176.300 -0.236 0.000 1.064 101 M CA 1.918 57.043 55.300 -0.291 0.000 1.102 101 M CB -0.441 32.021 32.600 -0.229 0.000 1.369 101 M HN 0.070 nan 8.290 nan 0.000 0.408 102 R N -1.321 119.052 120.500 -0.212 0.000 2.276 102 R HA -0.006 4.337 4.340 0.004 0.000 0.203 102 R C 1.530 177.741 176.300 -0.149 0.000 1.017 102 R CA 0.643 56.652 56.100 -0.151 0.000 1.010 102 R CB -0.264 29.957 30.300 -0.131 0.000 0.900 102 R HN 0.290 nan 8.270 nan 0.000 0.469 103 K N 0.806 121.079 120.400 -0.212 0.000 2.505 103 K HA 0.156 4.479 4.320 0.004 0.000 0.192 103 K C -0.220 176.186 176.600 -0.323 0.000 1.025 103 K CA 0.324 56.441 56.287 -0.284 0.000 1.086 103 K CB 0.267 32.541 32.500 -0.377 0.000 0.840 103 K HN 0.068 nan 8.250 nan 0.000 0.514 104 L N -0.047 121.070 121.223 -0.176 0.000 2.386 104 L HA 0.379 4.721 4.340 0.004 0.000 0.271 104 L C -1.063 175.836 176.870 0.047 0.000 0.993 104 L CA -0.875 53.968 54.840 0.006 0.000 0.819 104 L CB 1.913 43.938 42.059 -0.056 0.000 1.294 104 L HN -0.163 nan 8.230 nan 0.000 0.414 105 D N 1.008 121.485 120.400 0.129 0.000 2.472 105 D HA 0.226 4.869 4.640 0.004 0.000 0.248 105 D C -1.194 174.993 176.300 -0.188 0.000 1.271 105 D CA -0.106 53.883 54.000 -0.018 0.000 0.888 105 D CB 0.563 41.372 40.800 0.015 0.000 1.337 105 D HN 0.393 nan 8.370 nan 0.000 0.526 106 H N 1.287 120.135 119.070 -0.369 0.000 2.679 106 H HA 0.208 4.766 4.556 0.004 0.000 0.360 106 H C 1.344 176.530 175.328 -0.237 0.000 1.105 106 H CA -0.612 55.153 56.048 -0.472 0.000 1.196 106 H CB 1.695 30.983 29.762 -0.789 0.000 1.636 106 H HN 0.497 nan 8.280 nan 0.000 0.531 107 C N 1.980 121.014 119.300 -0.444 0.000 2.437 107 C HA 0.050 4.512 4.460 0.004 0.000 0.283 107 C C 1.074 176.023 174.990 -0.069 0.000 1.424 107 C CA 0.287 59.169 59.018 -0.226 0.000 1.782 107 C CB -1.358 26.220 27.740 -0.270 0.000 1.833 107 C HN 0.643 nan 8.230 nan 0.000 0.532 108 N N 0.613 119.381 118.700 0.113 0.000 2.279 108 N HA 0.432 5.174 4.740 0.004 0.000 0.226 108 N C -0.399 175.185 175.510 0.123 0.000 1.126 108 N CA 0.059 53.196 53.050 0.145 0.000 0.846 108 N CB 0.193 38.785 38.487 0.175 0.000 1.050 108 N HN 0.584 nan 8.380 nan 0.000 0.502 109 I N 0.120 120.755 120.570 0.109 0.000 2.608 109 I HA 0.247 4.419 4.170 0.004 0.000 0.295 109 I C -0.348 175.800 176.117 0.052 0.000 1.049 109 I CA -1.277 60.088 61.300 0.109 0.000 1.063 109 I CB 2.325 40.401 38.000 0.127 0.000 1.248 109 I HN -0.217 nan 8.210 nan 0.000 0.424 110 V N 6.309 126.263 119.914 0.067 0.000 2.572 110 V HA 0.219 4.341 4.120 0.004 0.000 0.291 110 V C 0.310 176.404 176.094 0.000 0.000 1.039 110 V CA -0.058 62.257 62.300 0.025 0.000 1.055 110 V CB 1.053 32.892 31.823 0.027 0.000 0.969 110 V HN 0.796 nan 8.190 nan 0.000 0.482 111 R N 5.106 125.598 120.500 -0.014 0.000 2.308 111 R HA 0.383 4.725 4.340 0.004 0.000 0.305 111 R C -0.625 175.660 176.300 -0.025 0.000 1.053 111 R CA -0.792 55.288 56.100 -0.033 0.000 0.957 111 R CB 0.988 31.265 30.300 -0.037 0.000 1.022 111 R HN 0.748 nan 8.270 nan 0.000 0.461 112 L N 5.910 127.107 121.223 -0.044 0.000 2.433 112 L HA 0.158 4.500 4.340 0.004 0.000 0.284 112 L C 0.785 177.631 176.870 -0.039 0.000 1.120 112 L CA 0.598 55.427 54.840 -0.018 0.000 0.879 112 L CB 0.412 42.451 42.059 -0.032 0.000 1.232 112 L HN 0.742 nan 8.230 nan 0.000 0.454 113 R N 3.606 124.085 120.500 -0.034 0.000 2.055 113 R HA 0.095 4.437 4.340 0.004 0.000 0.226 113 R C -0.360 175.671 176.300 -0.449 0.000 1.135 113 R CA 1.162 57.132 56.100 -0.216 0.000 0.959 113 R CB -0.015 30.250 30.300 -0.059 0.000 0.854 113 R HN 0.492 nan 8.270 nan 0.000 0.431 114 Y N -1.174 119.196 120.300 0.117 0.000 2.638 114 Y HA 0.411 4.963 4.550 0.004 0.000 0.339 114 Y C -0.737 175.311 175.900 0.247 0.000 1.084 114 Y CA -1.631 56.554 58.100 0.142 0.000 1.068 114 Y CB 1.657 40.176 38.460 0.099 0.000 1.294 114 Y HN -0.074 nan 8.280 nan 0.000 0.480 115 F N 0.697 120.800 119.950 0.254 0.000 2.601 115 F HA 0.885 5.414 4.527 0.004 0.000 0.309 115 F C -1.582 174.316 175.800 0.163 0.000 1.089 115 F CA -1.596 56.451 58.000 0.078 0.000 0.940 115 F CB 1.756 40.720 39.000 -0.060 0.000 1.273 115 F HN 0.389 nan 8.300 nan 0.000 0.450 116 F N 0.064 119.951 119.950 -0.106 0.000 2.985 116 F HA 0.796 5.326 4.527 0.004 0.000 0.322 116 F C -2.420 173.211 175.800 -0.282 0.000 1.187 116 F CA -1.993 55.905 58.000 -0.170 0.000 0.910 116 F CB 1.184 40.153 39.000 -0.050 0.000 1.411 116 F HN 0.536 nan 8.300 nan 0.000 0.492 117 Y N 0.608 121.112 120.300 0.339 0.000 2.536 117 Y HA 0.743 5.295 4.550 0.004 0.000 0.347 117 Y C 0.038 176.115 175.900 0.295 0.000 1.000 117 Y CA -0.175 58.052 58.100 0.211 0.000 1.051 117 Y CB 2.439 41.007 38.460 0.180 0.000 1.259 117 Y HN 0.952 nan 8.280 nan 0.000 0.468 118 S N -0.939 115.000 115.700 0.398 0.000 2.703 118 S HA 0.636 5.108 4.470 0.004 0.000 0.273 118 S C -1.212 173.592 174.600 0.341 0.000 1.178 118 S CA -1.148 57.250 58.200 0.330 0.000 0.838 118 S CB 0.925 64.307 63.200 0.303 0.000 1.178 118 S HN 0.448 nan 8.310 nan 0.000 0.494 127 Y N 4.315 124.731 120.300 0.193 0.000 2.409 127 Y HA 0.709 5.261 4.550 0.004 0.000 0.343 127 Y C -0.162 175.790 175.900 0.086 0.000 0.973 127 Y CA -0.684 57.496 58.100 0.133 0.000 1.064 127 Y CB 2.071 40.581 38.460 0.083 0.000 1.207 127 Y HN 0.593 nan 8.280 nan 0.000 0.452 128 L N 4.974 126.282 121.223 0.142 0.000 2.290 128 L HA 0.381 4.723 4.340 0.004 0.000 0.284 128 L C -0.691 176.057 176.870 -0.203 0.000 1.078 128 L CA -0.004 54.750 54.840 -0.144 0.000 0.815 128 L CB 0.178 42.194 42.059 -0.072 0.000 1.162 128 L HN 0.589 nan 8.230 nan 0.000 0.435 129 N N 6.666 125.074 118.700 -0.486 0.000 2.446 129 N HA 0.350 5.093 4.740 0.004 0.000 0.265 129 N C -1.332 173.931 175.510 -0.411 0.000 0.975 129 N CA -0.479 52.209 53.050 -0.604 0.000 0.928 129 N CB 1.635 39.238 38.487 -1.473 0.000 1.160 129 N HN 0.533 nan 8.380 nan 0.000 0.495 130 L N 2.831 123.959 121.223 -0.158 0.000 2.264 130 L HA 0.379 4.722 4.340 0.004 0.000 0.287 130 L C -0.012 176.883 176.870 0.042 0.000 1.039 130 L CA -0.894 53.938 54.840 -0.014 0.000 0.829 130 L CB 1.211 43.270 42.059 -0.000 0.000 1.211 130 L HN 0.113 nan 8.230 nan 0.000 0.427 131 V N 5.463 125.455 119.914 0.129 0.000 2.439 131 V HA 0.245 4.368 4.120 0.004 0.000 0.271 131 V C 0.385 176.558 176.094 0.132 0.000 1.040 131 V CA 0.091 62.485 62.300 0.157 0.000 1.002 131 V CB 0.939 32.928 31.823 0.277 0.000 1.000 131 V HN 0.526 nan 8.190 nan 0.000 0.477 132 L N 3.355 124.638 121.223 0.100 0.000 2.323 132 L HA 0.582 4.924 4.340 0.004 0.000 0.265 132 L C -0.041 176.881 176.870 0.087 0.000 1.012 132 L CA -1.070 53.815 54.840 0.075 0.000 0.820 132 L CB 1.728 43.822 42.059 0.057 0.000 1.334 132 L HN 0.437 nan 8.230 nan 0.000 0.427 133 D N 0.768 121.203 120.400 0.059 0.000 2.493 133 D HA -0.031 4.611 4.640 0.004 0.000 0.240 133 D C -0.627 175.726 176.300 0.087 0.000 1.142 133 D CA 0.460 54.501 54.000 0.068 0.000 0.872 133 D CB 0.547 41.363 40.800 0.026 0.000 1.173 133 D HN 0.225 nan 8.370 nan 0.000 0.467 134 Y N 2.152 122.464 120.300 0.021 0.000 2.346 134 Y HA 0.323 4.875 4.550 0.004 0.000 0.330 134 Y C -0.625 175.280 175.900 0.008 0.000 1.178 134 Y CA -0.173 57.937 58.100 0.017 0.000 1.331 134 Y CB 0.705 39.180 38.460 0.025 0.000 1.253 134 Y HN 0.071 nan 8.280 nan 0.000 0.529 135 V N 8.766 128.152 119.914 -0.880 0.000 2.623 135 V HA 0.249 4.372 4.120 0.004 0.000 0.304 135 V C -1.858 173.700 176.094 -0.892 0.000 1.054 135 V CA -1.354 60.582 62.300 -0.606 0.000 0.882 135 V CB 1.900 33.547 31.823 -0.293 0.000 1.002 135 V HN 0.764 nan 8.190 nan 0.000 0.424 136 P HA 0.028 nan 4.420 nan 0.000 0.222 136 P C 0.207 177.428 177.300 -0.132 0.000 1.153 136 P CA 0.961 63.909 63.100 -0.254 0.000 0.798 136 P CB 1.010 32.773 31.700 0.105 0.000 0.796 137 E N -0.568 119.545 120.200 -0.144 0.000 2.410 137 E HA 0.506 4.859 4.350 0.004 0.000 0.269 137 E C -0.886 175.641 176.600 -0.122 0.000 0.937 137 E CA -0.707 55.645 56.400 -0.081 0.000 0.793 137 E CB 1.641 31.315 29.700 -0.043 0.000 1.314 137 E HN -0.074 nan 8.360 nan 0.000 0.447 138 T N -1.842 112.658 114.554 -0.089 0.000 2.916 138 T HA 0.399 4.752 4.350 0.004 0.000 0.292 138 T C 0.662 175.301 174.700 -0.102 0.000 1.055 138 T CA -0.552 61.485 62.100 -0.105 0.000 1.009 138 T CB 1.112 69.948 68.868 -0.053 0.000 1.118 138 T HN 0.106 nan 8.240 nan 0.000 0.497 139 V N 1.020 120.856 119.914 -0.130 0.000 2.515 139 V HA -0.051 4.071 4.120 0.004 0.000 0.250 139 V C 2.031 178.103 176.094 -0.037 0.000 1.058 139 V CA 1.674 63.895 62.300 -0.132 0.000 1.064 139 V CB -1.307 30.428 31.823 -0.146 0.000 0.675 139 V HN 0.908 nan 8.190 nan 0.000 0.461 140 Y N 1.584 121.816 120.300 -0.114 0.000 2.145 140 Y HA -0.257 4.297 4.550 0.005 0.000 0.286 140 Y C 2.675 178.516 175.900 -0.098 0.000 1.145 140 Y CA 1.881 59.931 58.100 -0.084 0.000 1.148 140 Y CB -0.138 38.268 38.460 -0.091 0.000 0.981 140 Y HN 0.090 nan 8.280 nan 0.000 0.507 141 R N -0.636 119.810 120.500 -0.090 0.000 2.092 141 R HA -0.101 4.242 4.340 0.004 0.000 0.231 141 R C 2.201 178.285 176.300 -0.360 0.000 1.119 141 R CA 1.402 57.328 56.100 -0.291 0.000 0.970 141 R CB -0.513 29.709 30.300 -0.130 0.000 0.864 141 R HN 0.267 nan 8.270 nan 0.000 0.440 142 V N 0.777 120.634 119.914 -0.095 0.000 2.307 142 V HA -0.211 3.912 4.120 0.004 0.000 0.245 142 V C 2.346 178.522 176.094 0.137 0.000 1.045 142 V CA 1.974 64.334 62.300 0.100 0.000 1.024 142 V CB -0.644 31.232 31.823 0.088 0.000 0.651 142 V HN 0.414 nan 8.190 nan 0.000 0.449 143 A N -0.258 122.565 122.820 0.006 0.000 1.972 143 A HA -0.251 4.071 4.320 0.004 0.000 0.219 143 A C 2.389 179.968 177.584 -0.007 0.000 1.169 143 A CA 2.077 54.131 52.037 0.028 0.000 0.635 143 A CB -0.516 18.465 19.000 -0.031 0.000 0.810 143 A HN 0.493 nan 8.150 nan 0.000 0.446 144 R N -1.385 118.992 120.500 -0.205 0.000 2.075 144 R HA -0.093 4.249 4.340 0.004 0.000 0.226 144 R C 2.007 178.237 176.300 -0.117 0.000 1.114 144 R CA 1.453 57.405 56.100 -0.246 0.000 0.972 144 R CB -0.410 29.602 30.300 -0.479 0.000 0.869 144 R HN 0.752 nan 8.270 nan 0.000 0.437 145 H N -1.440 117.591 119.070 -0.066 0.000 2.321 145 H HA -0.221 4.337 4.556 0.003 0.000 0.295 145 H C 1.718 176.961 175.328 -0.142 0.000 1.102 145 H CA 2.226 58.206 56.048 -0.113 0.000 1.266 145 H CB -0.140 29.523 29.762 -0.165 0.000 1.363 145 H HN 0.257 nan 8.280 nan 0.000 0.492 146 Y N -0.043 120.307 120.300 0.083 0.000 2.089 146 Y HA -0.274 4.276 4.550 0.001 0.000 0.282 146 Y C 3.098 179.013 175.900 0.026 0.000 1.139 146 Y CA 1.467 59.597 58.100 0.050 0.000 1.123 146 Y CB -0.571 37.915 38.460 0.044 0.000 0.980 146 Y HN 0.114 nan 8.280 nan 0.000 0.493 147 S N -0.012 115.788 115.700 0.166 0.000 2.368 147 S HA -0.278 4.194 4.470 0.004 0.000 0.226 147 S C 2.180 176.806 174.600 0.045 0.000 1.044 147 S CA 1.684 59.930 58.200 0.077 0.000 1.062 147 S CB -0.267 62.948 63.200 0.025 0.000 0.931 147 S HN 0.357 nan 8.310 nan 0.000 0.440 148 R N 0.226 120.741 120.500 0.025 0.000 2.152 148 R HA 0.029 4.372 4.340 0.004 0.000 0.232 148 R C 1.743 178.052 176.300 0.014 0.000 1.117 148 R CA 1.100 57.209 56.100 0.014 0.000 0.981 148 R CB -0.304 30.003 30.300 0.011 0.000 0.870 148 R HN 0.416 nan 8.270 nan 0.000 0.451 149 A N 0.755 123.582 122.820 0.011 0.000 2.462 149 A HA 0.116 4.438 4.320 0.004 0.000 0.261 149 A C 0.183 177.783 177.584 0.027 0.000 1.323 149 A CA -0.251 51.784 52.037 -0.003 0.000 0.913 149 A CB 0.143 19.108 19.000 -0.058 0.000 1.028 149 A HN 0.096 nan 8.150 nan 0.000 0.511 150 K N -0.319 120.106 120.400 0.042 0.000 3.078 150 K HA -0.175 4.148 4.320 0.004 0.000 0.261 150 K C -0.184 176.462 176.600 0.078 0.000 0.947 150 K CA 0.968 57.286 56.287 0.052 0.000 0.702 150 K CB -1.037 31.483 32.500 0.034 0.000 1.318 150 K HN 0.606 nan 8.250 nan 0.000 0.473 151 Q N -0.645 119.231 119.800 0.127 0.000 2.394 151 Q HA 0.335 4.677 4.340 0.004 0.000 0.273 151 Q C -0.456 175.708 176.000 0.275 0.000 1.089 151 Q CA -0.467 55.456 55.803 0.200 0.000 0.812 151 Q CB 2.256 31.131 28.738 0.228 0.000 1.353 151 Q HN 0.206 nan 8.270 nan 0.000 0.438 152 T N 1.163 115.828 114.554 0.185 0.000 2.882 152 T HA 0.407 4.759 4.350 0.004 0.000 0.287 152 T C -0.355 174.277 174.700 -0.113 0.000 0.992 152 T CA -0.626 61.514 62.100 0.067 0.000 1.076 152 T CB 0.293 69.189 68.868 0.047 0.000 0.961 152 T HN 0.445 nan 8.240 nan 0.000 0.490 153 L N 7.637 128.633 121.223 -0.379 0.000 2.477 153 L HA 0.394 4.736 4.340 0.004 0.000 0.272 153 L C -2.148 174.584 176.870 -0.230 0.000 1.157 153 L CA -1.126 53.279 54.840 -0.726 0.000 0.889 153 L CB -0.005 41.723 42.059 -0.551 0.000 1.158 153 L HN 0.496 nan 8.230 nan 0.000 0.473 154 P HA -0.106 nan 4.420 nan 0.000 0.257 154 P C 1.117 178.414 177.300 -0.005 0.000 1.162 154 P CA 0.153 63.264 63.100 0.018 0.000 0.762 154 P CB 0.414 32.189 31.700 0.124 0.000 0.753 155 V N 4.310 124.214 119.914 -0.017 0.000 2.511 155 V HA -0.271 3.851 4.120 0.004 0.000 0.257 155 V C 2.048 178.093 176.094 -0.082 0.000 1.088 155 V CA 1.967 64.267 62.300 0.000 0.000 1.098 155 V CB -0.875 30.957 31.823 0.015 0.000 0.674 155 V HN 0.574 nan 8.190 nan 0.000 0.470 156 I N -1.153 119.311 120.570 -0.176 0.000 2.315 156 I HA -0.192 3.981 4.170 0.004 0.000 0.248 156 I C 2.047 177.952 176.117 -0.353 0.000 1.117 156 I CA 1.717 62.838 61.300 -0.298 0.000 1.404 156 I CB -0.372 37.412 38.000 -0.360 0.000 1.071 156 I HN 0.318 nan 8.210 nan 0.000 0.419 157 Y N -0.388 119.742 120.300 -0.283 0.000 2.373 157 Y HA -0.059 4.493 4.550 0.003 0.000 0.293 157 Y C 2.500 178.060 175.900 -0.567 0.000 1.129 157 Y CA 1.227 58.985 58.100 -0.569 0.000 1.226 157 Y CB -0.752 37.452 38.460 -0.428 0.000 1.000 157 Y HN 0.001 nan 8.280 nan 0.000 0.549 158 V N -0.120 119.777 119.914 -0.028 0.000 2.358 158 V HA -0.274 3.849 4.120 0.004 0.000 0.246 158 V C 2.118 178.352 176.094 0.233 0.000 1.047 158 V CA 1.730 64.123 62.300 0.154 0.000 1.035 158 V CB -0.439 31.519 31.823 0.225 0.000 0.658 158 V HN 0.311 nan 8.190 nan 0.000 0.452 159 K N -0.048 120.370 120.400 0.029 0.000 2.002 159 K HA -0.147 4.175 4.320 0.004 0.000 0.209 159 K C 2.099 178.855 176.600 0.259 0.000 1.048 159 K CA 1.521 57.805 56.287 -0.005 0.000 0.930 159 K CB -0.367 31.891 32.500 -0.403 0.000 0.714 159 K HN 0.324 nan 8.250 nan 0.000 0.438 160 L N -0.241 120.977 121.223 -0.008 0.000 2.017 160 L HA -0.209 4.134 4.340 0.004 0.000 0.208 160 L C 2.437 179.430 176.870 0.204 0.000 1.073 160 L CA 1.218 56.062 54.840 0.006 0.000 0.745 160 L CB -0.588 41.375 42.059 -0.160 0.000 0.894 160 L HN 0.147 nan 8.230 nan 0.000 0.432 161 Y N -0.987 119.430 120.300 0.196 0.000 2.145 161 Y HA -0.210 4.341 4.550 0.003 0.000 0.286 161 Y C 2.649 178.636 175.900 0.144 0.000 1.145 161 Y CA 0.685 58.869 58.100 0.139 0.000 1.148 161 Y CB -0.795 37.731 38.460 0.111 0.000 0.981 161 Y HN 0.087 nan 8.280 nan 0.000 0.507 162 M N -1.223 118.633 119.600 0.426 0.000 2.080 162 M HA -0.264 4.218 4.480 0.004 0.000 0.260 162 M C 2.165 178.650 176.300 0.309 0.000 1.068 162 M CA 1.424 56.968 55.300 0.405 0.000 1.109 162 M CB -1.784 31.250 32.600 0.723 0.000 1.342 162 M HN 0.376 nan 8.290 nan 0.000 0.405 163 Y N 1.402 121.751 120.300 0.082 0.000 2.114 163 Y HA -0.315 4.237 4.550 0.003 0.000 0.282 163 Y C 2.437 178.263 175.900 -0.124 0.000 1.165 163 Y CA 2.238 60.102 58.100 -0.393 0.000 1.148 163 Y CB -0.293 37.945 38.460 -0.371 0.000 0.972 163 Y HN 0.361 nan 8.280 nan 0.000 0.504 164 Q N -0.781 119.094 119.800 0.125 0.000 2.172 164 Q HA -0.122 4.220 4.340 0.004 0.000 0.200 164 Q C 2.139 178.119 176.000 -0.033 0.000 0.964 164 Q CA 1.194 57.033 55.803 0.060 0.000 0.855 164 Q CB -0.243 28.571 28.738 0.127 0.000 0.918 164 Q HN 0.512 nan 8.270 nan 0.000 0.444 165 L N -0.239 120.944 121.223 -0.066 0.000 1.994 165 L HA -0.149 4.194 4.340 0.004 0.000 0.208 165 L C 1.756 178.483 176.870 -0.238 0.000 1.071 165 L CA 1.816 56.538 54.840 -0.195 0.000 0.745 165 L CB -0.539 41.346 42.059 -0.290 0.000 0.892 165 L HN 0.070 nan 8.230 nan 0.000 0.431 166 F N 0.140 119.995 119.950 -0.157 0.000 2.216 166 F HA -0.113 4.416 4.527 0.003 0.000 0.300 166 F C 2.722 178.378 175.800 -0.239 0.000 1.085 166 F CA 1.343 59.223 58.000 -0.200 0.000 1.326 166 F CB -0.569 38.293 39.000 -0.231 0.000 1.027 166 F HN 0.073 nan 8.300 nan 0.000 0.497 167 R N -0.254 120.172 120.500 -0.124 0.000 2.075 167 R HA -0.134 4.208 4.340 0.004 0.000 0.232 167 R C 2.561 178.760 176.300 -0.168 0.000 1.126 167 R CA 1.583 57.614 56.100 -0.114 0.000 0.963 167 R CB -0.561 29.660 30.300 -0.131 0.000 0.858 167 R HN 0.359 nan 8.270 nan 0.000 0.435 168 S N 0.513 116.097 115.700 -0.194 0.000 2.402 168 S HA -0.073 4.399 4.470 0.004 0.000 0.229 168 S C 2.027 176.567 174.600 -0.100 0.000 1.021 168 S CA 0.764 58.823 58.200 -0.235 0.000 0.974 168 S CB -0.246 62.894 63.200 -0.100 0.000 0.800 168 S HN 0.224 nan 8.310 nan 0.000 0.484 169 L N 1.254 122.385 121.223 -0.152 0.000 2.044 169 L HA 0.086 4.429 4.340 0.004 0.000 0.205 169 L C 3.224 179.921 176.870 -0.289 0.000 1.075 169 L CA 1.059 55.706 54.840 -0.323 0.000 0.747 169 L CB -0.857 40.957 42.059 -0.409 0.000 0.903 169 L HN 0.461 nan 8.230 nan 0.000 0.435 170 A N -0.907 121.860 122.820 -0.088 0.000 2.076 170 A HA -0.281 4.042 4.320 0.004 0.000 0.220 170 A C 2.108 179.739 177.584 0.079 0.000 1.160 170 A CA 1.544 53.597 52.037 0.026 0.000 0.653 170 A CB -0.757 18.282 19.000 0.064 0.000 0.801 170 A HN 0.511 nan 8.150 nan 0.000 0.455 171 Y N 0.794 121.049 120.300 -0.076 0.000 2.138 171 Y HA -0.091 4.461 4.550 0.004 0.000 0.286 171 Y C 2.159 178.181 175.900 0.205 0.000 1.115 171 Y CA 1.828 59.926 58.100 -0.004 0.000 1.105 171 Y CB -0.241 38.082 38.460 -0.228 0.000 1.004 171 Y HN 0.337 nan 8.280 nan 0.000 0.494 172 I N -2.116 118.584 120.570 0.216 0.000 2.567 172 I HA -0.252 3.921 4.170 0.004 0.000 0.257 172 I C 1.822 178.160 176.117 0.369 0.000 1.184 172 I CA 1.760 63.245 61.300 0.308 0.000 1.451 172 I CB -0.767 37.489 38.000 0.427 0.000 1.089 172 I HN 0.331 nan 8.210 nan 0.000 0.441 173 H N 1.156 120.289 119.070 0.106 0.000 2.436 173 H HA -0.061 4.497 4.556 0.004 0.000 0.294 173 H C 2.659 177.980 175.328 -0.012 0.000 1.048 173 H CA 1.057 57.148 56.048 0.072 0.000 1.353 173 H CB 0.216 30.026 29.762 0.080 0.000 1.414 173 H HN 0.559 nan 8.280 nan 0.000 0.536 174 S N 0.881 116.582 115.700 0.001 0.000 2.400 174 S HA -0.183 4.290 4.470 0.004 0.000 0.232 174 S C 1.526 175.925 174.600 -0.335 0.000 1.025 174 S CA 1.108 59.172 58.200 -0.227 0.000 0.993 174 S CB -0.769 62.182 63.200 -0.414 0.000 0.808 174 S HN 0.291 nan 8.310 nan 0.000 0.478 175 F N 2.113 122.016 119.950 -0.078 0.000 2.797 175 F HA 0.376 4.905 4.527 0.004 0.000 0.302 175 F C 1.978 177.761 175.800 -0.029 0.000 1.130 175 F CA 0.131 58.087 58.000 -0.073 0.000 1.387 175 F CB -0.400 38.529 39.000 -0.119 0.000 1.107 175 F HN 0.401 nan 8.300 nan 0.000 0.577 176 G N 1.426 110.290 108.800 0.106 0.000 2.168 176 G HA2 -0.335 3.627 3.960 0.004 0.000 0.257 176 G HA3 -0.335 3.627 3.960 0.004 0.000 0.257 176 G C 0.191 175.135 174.900 0.073 0.000 0.997 176 G CA -0.035 45.096 45.100 0.052 0.000 0.708 176 G HN 0.377 nan 8.290 nan 0.000 0.520 177 I N 0.443 121.109 120.570 0.160 0.000 2.325 177 I HA 0.338 4.510 4.170 0.004 0.000 0.291 177 I C 0.882 177.135 176.117 0.226 0.000 1.019 177 I CA -0.744 60.666 61.300 0.183 0.000 1.302 177 I CB 1.284 39.421 38.000 0.229 0.000 1.401 177 I HN 0.184 nan 8.210 nan 0.000 0.485 178 C N 6.852 126.248 119.300 0.160 0.000 2.307 178 C HA 0.219 4.682 4.460 0.004 0.000 0.340 178 C C 1.852 176.975 174.990 0.223 0.000 1.275 178 C CA -0.371 58.765 59.018 0.197 0.000 1.811 178 C CB 0.055 27.884 27.740 0.147 0.000 2.372 178 C HN 0.868 nan 8.230 nan 0.000 0.531 179 H N 4.077 123.242 119.070 0.159 0.000 2.326 179 H HA -0.006 4.553 4.556 0.004 0.000 0.301 179 H C 1.092 176.406 175.328 -0.024 0.000 1.081 179 H CA 2.092 58.129 56.048 -0.019 0.000 1.334 179 H CB 0.082 29.753 29.762 -0.152 0.000 1.385 179 H HN 0.876 nan 8.280 nan 0.000 0.504 180 R N 0.082 120.680 120.500 0.163 0.000 3.774 180 R HA -0.158 4.184 4.340 0.004 0.000 0.320 180 R C -0.712 175.633 176.300 0.074 0.000 1.175 180 R CA 0.903 57.058 56.100 0.091 0.000 0.849 180 R CB -1.840 28.496 30.300 0.059 0.000 1.365 180 R HN 0.380 nan 8.270 nan 0.000 0.502 181 D N -0.006 120.523 120.400 0.215 0.000 3.486 181 D HA 0.126 4.769 4.640 0.004 0.000 0.294 181 D C -0.397 175.989 176.300 0.142 0.000 1.593 181 D CA -0.266 53.819 54.000 0.142 0.000 0.776 181 D CB 0.319 41.136 40.800 0.028 0.000 1.353 181 D HN 0.115 nan 8.370 nan 0.000 0.608 182 I N 2.719 123.333 120.570 0.074 0.000 2.505 182 I HA 0.141 4.313 4.170 0.004 0.000 0.287 182 I C 0.508 176.498 176.117 -0.212 0.000 1.104 182 I CA 0.562 61.765 61.300 -0.162 0.000 1.387 182 I CB 0.122 38.036 38.000 -0.143 0.000 1.404 182 I HN 0.143 nan 8.210 nan 0.000 0.528 183 K N 6.290 126.469 120.400 -0.369 0.000 2.579 183 K HA 0.496 4.818 4.320 0.004 0.000 0.284 183 K C -2.852 173.474 176.600 -0.457 0.000 0.990 183 K CA -1.419 54.444 56.287 -0.706 0.000 0.880 183 K CB 1.380 33.428 32.500 -0.754 0.000 1.488 183 K HN -0.118 nan 8.250 nan 0.000 0.425 184 P HA -0.249 nan 4.420 nan 0.000 0.216 184 P C 1.165 178.406 177.300 -0.098 0.000 1.150 184 P CA 1.252 64.273 63.100 -0.133 0.000 0.843 184 P CB 0.177 31.914 31.700 0.061 0.000 0.787 185 Q N -0.842 118.866 119.800 -0.154 0.000 2.291 185 Q HA -0.150 4.192 4.340 0.004 0.000 0.206 185 Q C 0.854 176.728 176.000 -0.209 0.000 0.976 185 Q CA 1.090 56.775 55.803 -0.197 0.000 0.875 185 Q CB -0.294 28.245 28.738 -0.331 0.000 0.927 185 Q HN 0.222 nan 8.270 nan 0.000 0.450 186 N N -0.083 118.483 118.700 -0.224 0.000 2.270 186 N HA 0.134 4.876 4.740 0.004 0.000 0.198 186 N C -0.791 174.582 175.510 -0.228 0.000 1.117 186 N CA 0.198 53.114 53.050 -0.222 0.000 0.845 186 N CB 0.467 38.831 38.487 -0.205 0.000 0.980 186 N HN 0.137 nan 8.380 nan 0.000 0.486 187 L N 1.229 122.326 121.223 -0.211 0.000 2.276 187 L HA 0.474 4.816 4.340 0.004 0.000 0.286 187 L C -0.195 176.561 176.870 -0.190 0.000 1.024 187 L CA -0.475 54.245 54.840 -0.199 0.000 0.826 187 L CB 1.380 43.321 42.059 -0.197 0.000 1.211 187 L HN -0.273 nan 8.230 nan 0.000 0.422 188 L N 4.552 125.671 121.223 -0.174 0.000 2.334 188 L HA 0.568 4.910 4.340 0.004 0.000 0.277 188 L C -0.323 176.429 176.870 -0.197 0.000 1.075 188 L CA -0.432 54.298 54.840 -0.184 0.000 0.804 188 L CB 1.197 43.149 42.059 -0.177 0.000 1.174 188 L HN 0.475 nan 8.230 nan 0.000 0.438 189 L N 2.021 123.114 121.223 -0.216 0.000 2.346 189 L HA 0.444 4.786 4.340 0.004 0.000 0.274 189 L C -0.519 176.274 176.870 -0.129 0.000 1.007 189 L CA -0.592 54.119 54.840 -0.214 0.000 0.818 189 L CB 2.189 44.049 42.059 -0.331 0.000 1.284 189 L HN 0.566 nan 8.230 nan 0.000 0.424 190 D N 4.455 124.817 120.400 -0.063 0.000 2.359 190 D HA 0.199 4.841 4.640 0.004 0.000 0.230 190 D C -1.782 174.540 176.300 0.035 0.000 1.118 190 D CA -1.643 52.349 54.000 -0.012 0.000 0.844 190 D CB 2.236 43.042 40.800 0.010 0.000 1.059 190 D HN 0.260 nan 8.370 nan 0.000 0.493 191 P HA -0.057 nan 4.420 nan 0.000 0.223 191 P C 0.506 177.860 177.300 0.090 0.000 1.151 191 P CA 0.619 63.749 63.100 0.051 0.000 0.787 191 P CB 0.771 32.481 31.700 0.017 0.000 0.788 192 D N -0.463 119.983 120.400 0.077 0.000 2.213 192 D HA -0.059 4.584 4.640 0.004 0.000 0.205 192 D C 1.843 178.197 176.300 0.089 0.000 0.961 192 D CA 1.637 55.685 54.000 0.080 0.000 0.853 192 D CB -0.439 40.396 40.800 0.059 0.000 0.967 192 D HN 0.254 nan 8.370 nan 0.000 0.496 193 T N -3.246 111.359 114.554 0.085 0.000 3.023 193 T HA 0.510 4.863 4.350 0.004 0.000 0.253 193 T C 1.282 176.045 174.700 0.105 0.000 1.038 193 T CA 0.485 62.630 62.100 0.074 0.000 0.962 193 T CB 0.588 69.485 68.868 0.047 0.000 1.018 193 T HN 0.089 nan 8.240 nan 0.000 0.521 194 A N 0.312 123.236 122.820 0.174 0.000 2.899 194 A HA -0.110 4.212 4.320 0.004 0.000 0.257 194 A C 0.406 178.144 177.584 0.256 0.000 1.335 194 A CA 0.647 52.860 52.037 0.294 0.000 0.924 194 A CB -2.649 16.501 19.000 0.251 0.000 1.105 194 A HN 0.631 nan 8.150 nan 0.000 0.765 195 V N 0.310 120.305 119.914 0.134 0.000 2.508 195 V HA 0.437 4.559 4.120 0.004 0.000 0.281 195 V C 0.582 176.710 176.094 0.056 0.000 1.041 195 V CA 0.653 63.000 62.300 0.078 0.000 1.016 195 V CB 1.391 33.229 31.823 0.024 0.000 0.984 195 V HN 0.600 nan 8.190 nan 0.000 0.478 196 L N 6.834 128.097 121.223 0.066 0.000 2.282 196 L HA 0.546 4.888 4.340 0.004 0.000 0.288 196 L C -0.199 176.660 176.870 -0.018 0.000 1.033 196 L CA -0.262 54.572 54.840 -0.010 0.000 0.807 196 L CB 0.788 42.867 42.059 0.034 0.000 1.209 196 L HN 0.509 nan 8.230 nan 0.000 0.423 197 K N 6.307 126.675 120.400 -0.054 0.000 2.450 197 K HA 0.311 4.633 4.320 0.004 0.000 0.257 197 K C -0.974 175.598 176.600 -0.047 0.000 0.953 197 K CA -0.933 55.336 56.287 -0.030 0.000 0.844 197 K CB 2.226 34.706 32.500 -0.034 0.000 1.103 197 K HN 0.481 nan 8.250 nan 0.000 0.429 198 L N 4.101 125.310 121.223 -0.024 0.000 2.455 198 L HA 0.071 4.413 4.340 0.004 0.000 0.272 198 L C 0.004 176.911 176.870 0.060 0.000 1.174 198 L CA 0.312 55.116 54.840 -0.061 0.000 0.869 198 L CB 0.091 42.107 42.059 -0.072 0.000 1.130 198 L HN 0.903 nan 8.230 nan 0.000 0.474 199 C N 2.184 121.475 119.300 -0.015 0.000 3.308 199 C HA 0.718 5.180 4.460 0.004 0.000 0.360 199 C C -0.196 174.844 174.990 0.084 0.000 1.695 199 C CA -0.510 58.580 59.018 0.120 0.000 1.366 199 C CB 1.006 28.755 27.740 0.016 0.000 2.121 199 C HN 1.011 nan 8.230 nan 0.000 0.442 200 D N -0.366 120.106 120.400 0.120 0.000 4.288 200 D HA -0.171 4.472 4.640 0.004 0.000 0.234 200 D C -0.808 175.444 176.300 -0.080 0.000 1.054 200 D CA 0.581 54.605 54.000 0.041 0.000 1.227 200 D CB -0.937 39.819 40.800 -0.074 0.000 0.788 200 D HN 0.589 nan 8.370 nan 0.000 0.393 201 F N 1.175 121.094 119.950 -0.051 0.000 2.837 201 F HA 0.402 4.932 4.527 0.005 0.000 0.298 201 F C 2.022 177.740 175.800 -0.137 0.000 1.161 201 F CA 0.108 58.019 58.000 -0.150 0.000 1.353 201 F CB 0.910 39.876 39.000 -0.056 0.000 0.951 201 F HN 0.390 nan 8.300 nan 0.000 0.508 202 G N -1.137 107.646 108.800 -0.028 0.000 2.985 202 G HA2 0.007 3.970 3.960 0.004 0.000 0.209 202 G HA3 0.007 3.970 3.960 0.004 0.000 0.209 202 G C 1.116 176.005 174.900 -0.018 0.000 1.165 202 G CA 0.363 45.471 45.100 0.013 0.000 0.776 202 G HN 0.310 nan 8.290 nan 0.000 0.541 203 S N -0.761 114.878 115.700 -0.100 0.000 2.787 203 S HA 0.494 4.967 4.470 0.004 0.000 0.255 203 S C 0.986 175.536 174.600 -0.082 0.000 1.051 203 S CA -0.023 58.132 58.200 -0.076 0.000 1.124 203 S CB 0.899 64.044 63.200 -0.092 0.000 1.104 203 S HN 0.527 nan 8.310 nan 0.000 0.623 204 A N 2.089 124.836 122.820 -0.122 0.000 2.407 204 A HA 0.652 4.974 4.320 0.004 0.000 0.248 204 A C 0.077 177.691 177.584 0.048 0.000 1.082 204 A CA 0.142 52.159 52.037 -0.034 0.000 0.785 204 A CB 0.380 19.431 19.000 0.084 0.000 1.020 204 A HN 0.293 nan 8.150 nan 0.000 0.489 205 K N 0.538 120.982 120.400 0.074 0.000 2.498 205 K HA 0.366 4.688 4.320 0.004 0.000 0.254 205 K C -0.893 175.742 176.600 0.058 0.000 0.933 205 K CA -0.653 55.668 56.287 0.057 0.000 0.806 205 K CB 1.595 34.126 32.500 0.051 0.000 1.301 205 K HN 0.663 nan 8.250 nan 0.000 0.432 206 Q N 4.392 124.212 119.800 0.033 0.000 2.381 206 Q HA 0.165 4.508 4.340 0.004 0.000 0.243 206 Q C -1.137 174.866 176.000 0.005 0.000 1.154 206 Q CA 0.177 55.996 55.803 0.027 0.000 0.899 206 Q CB 0.079 28.824 28.738 0.012 0.000 1.396 206 Q HN 0.522 nan 8.270 nan 0.000 0.485 207 L N 4.779 126.003 121.223 0.003 0.000 2.500 207 L HA 0.180 4.523 4.340 0.004 0.000 0.272 207 L C -0.480 176.365 176.870 -0.042 0.000 1.149 207 L CA -0.487 54.330 54.840 -0.038 0.000 0.897 207 L CB 0.505 42.537 42.059 -0.045 0.000 1.178 207 L HN 0.436 nan 8.230 nan 0.000 0.473 208 V N 5.223 125.103 119.914 -0.057 0.000 2.383 208 V HA 0.250 4.373 4.120 0.004 0.000 0.275 208 V C 0.666 176.728 176.094 -0.053 0.000 1.036 208 V CA -0.701 61.573 62.300 -0.045 0.000 0.889 208 V CB 1.337 33.136 31.823 -0.040 0.000 0.985 208 V HN 0.673 nan 8.190 nan 0.000 0.459 209 R N 3.390 123.867 120.500 -0.039 0.000 2.446 209 R HA 0.355 4.697 4.340 0.004 0.000 0.314 209 R C 1.205 177.483 176.300 -0.036 0.000 1.003 209 R CA 1.138 57.216 56.100 -0.038 0.000 1.018 209 R CB -0.038 30.247 30.300 -0.026 0.000 0.945 209 R HN 1.164 nan 8.270 nan 0.000 0.419 210 G N 2.739 111.513 108.800 -0.043 0.000 2.131 210 G HA2 -0.208 3.755 3.960 0.004 0.000 0.223 210 G HA3 -0.208 3.755 3.960 0.004 0.000 0.223 210 G C -0.164 174.709 174.900 -0.045 0.000 0.990 210 G CA -0.271 44.807 45.100 -0.038 0.000 0.671 210 G HN 0.579 nan 8.290 nan 0.000 0.521 211 E N 0.465 120.627 120.200 -0.063 0.000 2.277 211 E HA 0.505 4.857 4.350 0.004 0.000 0.266 211 E C -2.614 173.928 176.600 -0.097 0.000 0.901 211 E CA -1.826 54.534 56.400 -0.067 0.000 0.782 211 E CB 2.804 32.468 29.700 -0.061 0.000 1.228 211 E HN 0.139 nan 8.360 nan 0.000 0.424 212 P HA 0.288 nan 4.420 nan 0.000 0.292 212 P C -1.010 176.234 177.300 -0.094 0.000 1.287 212 P CA -0.473 62.579 63.100 -0.081 0.000 0.800 212 P CB 1.021 32.700 31.700 -0.035 0.000 0.945 213 N N 0.717 119.327 118.700 -0.150 0.000 2.381 213 N HA 0.320 5.062 4.740 0.004 0.000 0.294 213 N C -0.366 175.195 175.510 0.085 0.000 1.216 213 N CA -0.737 52.263 53.050 -0.083 0.000 0.803 213 N CB 2.182 40.518 38.487 -0.251 0.000 1.372 213 N HN 0.206 nan 8.380 nan 0.000 0.500 214 V N -0.506 119.503 119.914 0.158 0.000 2.740 214 V HA 0.273 4.395 4.120 0.004 0.000 0.303 214 V C 0.970 177.234 176.094 0.284 0.000 1.054 214 V CA -0.515 61.890 62.300 0.176 0.000 1.106 214 V CB 0.355 32.249 31.823 0.118 0.000 0.957 214 V HN 0.790 nan 8.190 nan 0.000 0.486 218 C N 0.653 119.964 119.300 0.019 0.000 0.168 218 C HA -0.033 4.430 4.460 0.004 0.000 0.017 218 C C 0.119 175.152 174.990 0.072 0.000 0.171 218 C CA -0.526 58.527 59.018 0.058 0.000 0.499 218 C CB -2.110 25.685 27.740 0.092 0.000 3.212 218 C HN 0.942 nan 8.230 nan 0.000 1.118 219 S N 0.626 116.396 115.700 0.117 0.000 2.513 219 S HA 0.371 4.843 4.470 0.004 0.000 0.276 219 S C 0.982 175.692 174.600 0.183 0.000 1.254 219 S CA 0.027 58.296 58.200 0.116 0.000 1.053 219 S CB 1.376 64.647 63.200 0.118 0.000 0.958 219 S HN 0.883 nan 8.310 nan 0.000 0.491 220 R N 2.632 123.185 120.500 0.087 0.000 2.265 220 R HA -0.280 4.062 4.340 0.004 0.000 0.256 220 R C 1.201 177.664 176.300 0.271 0.000 1.120 220 R CA 2.356 58.535 56.100 0.131 0.000 0.956 220 R CB -0.622 29.733 30.300 0.092 0.000 0.925 220 R HN 0.869 nan 8.270 nan 0.000 0.448 221 Y N -2.217 118.128 120.300 0.075 0.000 2.439 221 Y HA -0.162 4.392 4.550 0.007 0.000 0.292 221 Y C 1.194 176.903 175.900 -0.318 0.000 1.130 221 Y CA 0.313 58.304 58.100 -0.182 0.000 1.254 221 Y CB 0.189 38.389 38.460 -0.434 0.000 1.000 221 Y HN 0.227 nan 8.280 nan 0.000 0.554 222 Y N -0.696 119.817 120.300 0.354 0.000 2.442 222 Y HA 0.147 4.700 4.550 0.005 0.000 0.250 222 Y C 1.061 177.202 175.900 0.402 0.000 1.113 222 Y CA -0.595 57.710 58.100 0.342 0.000 1.273 222 Y CB 0.234 38.818 38.460 0.206 0.000 1.138 222 Y HN -0.211 nan 8.280 nan 0.000 0.522 223 R N 2.312 123.021 120.500 0.348 0.000 2.404 223 R HA 0.350 4.693 4.340 0.004 0.000 0.315 223 R C 0.258 176.530 176.300 -0.047 0.000 1.032 223 R CA -0.029 56.161 56.100 0.150 0.000 0.992 223 R CB 0.184 30.522 30.300 0.064 0.000 0.959 223 R HN 0.196 nan 8.270 nan 0.000 0.428 224 A N 6.260 128.885 122.820 -0.325 0.000 2.536 224 A HA 0.128 4.450 4.320 0.004 0.000 0.234 224 A C -1.652 175.505 177.584 -0.710 0.000 1.076 224 A CA -1.097 50.303 52.037 -1.062 0.000 0.769 224 A CB 0.022 18.631 19.000 -0.652 0.000 1.020 224 A HN 0.747 nan 8.150 nan 0.000 0.508 225 P HA -0.115 nan 4.420 nan 0.000 0.222 225 P C 1.253 178.533 177.300 -0.033 0.000 1.153 225 P CA 1.275 64.172 63.100 -0.339 0.000 0.798 225 P CB 0.054 31.652 31.700 -0.169 0.000 0.796 226 E N 1.058 121.214 120.200 -0.072 0.000 2.038 226 E HA -0.184 4.168 4.350 0.004 0.000 0.195 226 E C 2.015 178.647 176.600 0.054 0.000 1.000 226 E CA 1.274 57.711 56.400 0.063 0.000 0.803 226 E CB -1.583 28.134 29.700 0.028 0.000 0.750 226 E HN 0.238 nan 8.360 nan 0.000 0.448 227 L N 0.852 122.019 121.223 -0.093 0.000 1.978 227 L HA -0.250 4.093 4.340 0.004 0.000 0.218 227 L C 2.913 179.756 176.870 -0.046 0.000 1.075 227 L CA 1.492 56.264 54.840 -0.113 0.000 0.767 227 L CB -0.777 41.152 42.059 -0.218 0.000 0.890 227 L HN 0.123 nan 8.230 nan 0.000 0.434 228 I N -0.240 120.268 120.570 -0.103 0.000 2.068 228 I HA -0.326 3.846 4.170 0.004 0.000 0.238 228 I C 1.832 177.912 176.117 -0.061 0.000 1.046 228 I CA 1.895 63.111 61.300 -0.141 0.000 1.306 228 I CB -1.310 36.483 38.000 -0.345 0.000 1.023 228 I HN 0.106 nan 8.210 nan 0.000 0.399 229 F N 2.196 122.172 119.950 0.045 0.000 2.660 229 F HA 0.188 4.717 4.527 0.004 0.000 0.342 229 F C 1.779 177.630 175.800 0.086 0.000 1.222 229 F CA 0.516 58.587 58.000 0.117 0.000 1.396 229 F CB -1.443 37.591 39.000 0.056 0.000 1.466 229 F HN 0.318 nan 8.300 nan 0.000 0.588 230 G N 0.636 109.549 108.800 0.189 0.000 2.380 230 G HA2 -0.255 3.707 3.960 0.004 0.000 0.298 230 G HA3 -0.255 3.707 3.960 0.004 0.000 0.298 230 G C 0.604 175.590 174.900 0.145 0.000 0.989 230 G CA 0.158 45.339 45.100 0.136 0.000 0.836 230 G HN 0.805 nan 8.290 nan 0.000 0.511 231 A N -0.070 122.852 122.820 0.170 0.000 2.492 231 A HA 0.583 4.905 4.320 0.004 0.000 0.254 231 A C 1.542 179.269 177.584 0.238 0.000 1.091 231 A CA 1.196 53.340 52.037 0.179 0.000 0.768 231 A CB 0.272 19.384 19.000 0.187 0.000 1.028 231 A HN 1.404 nan 8.150 nan 0.000 0.498 232 T N -1.174 113.473 114.554 0.154 0.000 3.086 232 T HA 0.236 4.588 4.350 0.004 0.000 0.250 232 T C -0.330 174.347 174.700 -0.039 0.000 1.074 232 T CA 0.456 62.619 62.100 0.104 0.000 0.988 232 T CB -0.368 68.528 68.868 0.047 0.000 0.988 232 T HN 0.675 nan 8.240 nan 0.000 0.530 233 D N 1.000 121.392 120.400 -0.014 0.000 2.429 233 D HA 0.262 4.905 4.640 0.004 0.000 0.255 233 D C -0.740 175.532 176.300 -0.047 0.000 1.257 233 D CA -0.970 52.950 54.000 -0.133 0.000 0.890 233 D CB -0.601 40.159 40.800 -0.066 0.000 1.267 233 D HN 0.547 nan 8.370 nan 0.000 0.521 234 Y N -0.963 119.344 120.300 0.012 0.000 2.509 234 Y HA 0.765 5.318 4.550 0.005 0.000 0.341 234 Y C 0.881 176.785 175.900 0.006 0.000 1.038 234 Y CA -1.316 56.792 58.100 0.012 0.000 1.089 234 Y CB 0.648 39.118 38.460 0.017 0.000 1.241 234 Y HN 0.111 nan 8.280 nan 0.000 0.468 235 T N -1.959 112.719 114.554 0.206 0.000 2.753 235 T HA 0.154 4.506 4.350 0.004 0.000 0.309 235 T C 1.222 176.009 174.700 0.145 0.000 1.043 235 T CA -0.006 62.161 62.100 0.111 0.000 0.964 235 T CB 0.578 69.492 68.868 0.077 0.000 1.206 235 T HN 0.949 nan 8.240 nan 0.000 0.528 236 S N -0.591 115.108 115.700 -0.002 0.000 2.561 236 S HA -0.045 4.427 4.470 0.004 0.000 0.225 236 S C 2.013 176.620 174.600 0.012 0.000 0.977 236 S CA 0.616 58.736 58.200 -0.132 0.000 0.926 236 S CB -1.087 61.739 63.200 -0.624 0.000 0.769 236 S HN 0.862 nan 8.310 nan 0.000 0.533 237 S N 3.017 118.783 115.700 0.110 0.000 2.428 237 S HA -0.082 4.390 4.470 0.004 0.000 0.230 237 S C 1.951 176.703 174.600 0.253 0.000 1.014 237 S CA 0.644 58.969 58.200 0.208 0.000 0.957 237 S CB -1.231 62.080 63.200 0.185 0.000 0.784 237 S HN 0.860 nan 8.310 nan 0.000 0.499 238 I N 0.619 121.304 120.570 0.191 0.000 2.285 238 I HA -0.288 3.884 4.170 0.004 0.000 0.253 238 I C 1.711 177.985 176.117 0.261 0.000 1.104 238 I CA 2.155 63.555 61.300 0.166 0.000 1.372 238 I CB -0.789 37.208 38.000 -0.006 0.000 1.057 238 I HN 0.032 nan 8.210 nan 0.000 0.431 239 D N 1.604 122.171 120.400 0.279 0.000 2.087 239 D HA -0.135 4.507 4.640 0.004 0.000 0.192 239 D C 2.477 178.934 176.300 0.260 0.000 0.993 239 D CA 2.110 56.277 54.000 0.279 0.000 0.828 239 D CB -0.530 40.497 40.800 0.379 0.000 0.968 239 D HN 0.373 nan 8.370 nan 0.000 0.448 240 V N 1.071 121.179 119.914 0.324 0.000 2.469 240 V HA -0.220 3.902 4.120 0.004 0.000 0.251 240 V C 2.165 178.457 176.094 0.330 0.000 1.064 240 V CA 1.397 63.899 62.300 0.336 0.000 1.066 240 V CB -0.651 31.398 31.823 0.376 0.000 0.667 240 V HN 0.393 nan 8.190 nan 0.000 0.461 241 W N 1.288 122.692 121.300 0.173 0.000 2.354 241 W HA -0.209 4.454 4.660 0.005 0.000 0.315 241 W C 2.546 179.174 176.519 0.182 0.000 1.206 241 W CA 2.018 59.462 57.345 0.165 0.000 1.290 241 W CB -0.519 29.022 29.460 0.135 0.000 1.152 241 W HN 0.324 nan 8.180 nan 0.000 0.489 242 S N 0.956 116.934 115.700 0.462 0.000 2.392 242 S HA -0.216 4.256 4.470 0.004 0.000 0.232 242 S C 2.020 176.731 174.600 0.184 0.000 1.041 242 S CA 1.937 60.356 58.200 0.365 0.000 1.026 242 S CB -0.670 62.699 63.200 0.282 0.000 0.845 242 S HN 0.407 nan 8.310 nan 0.000 0.465 243 A N 1.117 123.979 122.820 0.071 0.000 1.898 243 A HA 0.216 4.539 4.320 0.004 0.000 0.214 243 A C 2.344 179.906 177.584 -0.037 0.000 1.183 243 A CA 1.403 53.385 52.037 -0.091 0.000 0.622 243 A CB -1.280 17.517 19.000 -0.338 0.000 0.824 243 A HN 0.512 nan 8.150 nan 0.000 0.444 244 G N -0.797 108.003 108.800 0.001 0.000 2.450 244 G HA2 -0.269 3.693 3.960 0.004 0.000 0.220 244 G HA3 -0.269 3.693 3.960 0.004 0.000 0.220 244 G C 1.520 176.356 174.900 -0.107 0.000 1.130 244 G CA 1.361 46.423 45.100 -0.063 0.000 0.760 244 G HN 0.509 nan 8.290 nan 0.000 0.557 245 C N -0.346 118.894 119.300 -0.100 0.000 2.446 245 C HA 0.047 4.509 4.460 0.004 0.000 0.277 245 C C 3.038 178.084 174.990 0.094 0.000 1.275 245 C CA 0.558 59.540 59.018 -0.059 0.000 1.727 245 C CB -0.812 26.942 27.740 0.023 0.000 2.010 245 C HN 0.299 nan 8.230 nan 0.000 0.486 246 V N 1.146 121.175 119.914 0.193 0.000 2.261 246 V HA -0.204 3.918 4.120 0.004 0.000 0.246 246 V C 2.388 178.534 176.094 0.086 0.000 1.047 246 V CA 2.138 64.537 62.300 0.165 0.000 1.015 246 V CB -0.847 31.003 31.823 0.045 0.000 0.642 246 V HN 0.539 nan 8.190 nan 0.000 0.446 247 L N 1.226 122.472 121.223 0.039 0.000 1.990 247 L HA -0.154 4.188 4.340 0.004 0.000 0.213 247 L C 2.423 179.311 176.870 0.030 0.000 1.072 247 L CA 2.707 57.561 54.840 0.023 0.000 0.755 247 L CB -1.150 40.895 42.059 -0.024 0.000 0.889 247 L HN 0.213 nan 8.230 nan 0.000 0.432 248 A N -0.808 122.038 122.820 0.044 0.000 1.933 248 A HA -0.276 4.046 4.320 0.004 0.000 0.218 248 A C 2.324 179.969 177.584 0.101 0.000 1.175 248 A CA 1.747 53.889 52.037 0.176 0.000 0.628 248 A CB -0.845 18.220 19.000 0.108 0.000 0.814 248 A HN 0.690 nan 8.150 nan 0.000 0.444 249 E N -0.072 120.145 120.200 0.028 0.000 2.118 249 E HA -0.174 4.178 4.350 0.004 0.000 0.195 249 E C 1.780 178.417 176.600 0.063 0.000 0.992 249 E CA 1.180 57.600 56.400 0.034 0.000 0.804 249 E CB -0.239 29.523 29.700 0.102 0.000 0.741 249 E HN 0.638 nan 8.360 nan 0.000 0.458 250 L N 0.364 121.634 121.223 0.078 0.000 2.275 250 L HA -0.117 4.225 4.340 0.004 0.000 0.215 250 L C 2.154 179.062 176.870 0.064 0.000 1.119 250 L CA 0.504 55.386 54.840 0.071 0.000 0.790 250 L CB -0.106 42.010 42.059 0.095 0.000 0.919 250 L HN 0.281 nan 8.230 nan 0.000 0.443 251 L N -1.403 119.879 121.223 0.099 0.000 2.357 251 L HA -0.016 4.327 4.340 0.004 0.000 0.211 251 L C 2.101 179.072 176.870 0.168 0.000 1.075 251 L CA 0.369 55.287 54.840 0.129 0.000 0.830 251 L CB -0.003 42.143 42.059 0.144 0.000 0.996 251 L HN 0.205 nan 8.230 nan 0.000 0.467 252 L N -0.511 120.792 121.223 0.134 0.000 2.416 252 L HA 0.186 4.529 4.340 0.004 0.000 0.216 252 L C 1.562 178.442 176.870 0.017 0.000 1.098 252 L CA 0.768 55.633 54.840 0.043 0.000 0.840 252 L CB -0.236 41.769 42.059 -0.090 0.000 0.981 252 L HN 0.468 nan 8.230 nan 0.000 0.462 253 G N 0.164 108.980 108.800 0.028 0.000 2.159 253 G HA2 -0.262 3.701 3.960 0.004 0.000 0.256 253 G HA3 -0.262 3.701 3.960 0.004 0.000 0.256 253 G C 0.096 175.000 174.900 0.007 0.000 0.977 253 G CA 0.175 45.292 45.100 0.028 0.000 0.652 253 G HN 0.444 nan 8.290 nan 0.000 0.531 254 Q N -0.757 119.031 119.800 -0.019 0.000 2.511 254 Q HA 0.502 4.845 4.340 0.004 0.000 0.289 254 Q C -2.916 173.041 176.000 -0.073 0.000 1.021 254 Q CA -2.151 53.629 55.803 -0.038 0.000 0.785 254 Q CB 2.475 31.169 28.738 -0.074 0.000 1.472 254 Q HN 0.100 nan 8.270 nan 0.000 0.411 255 P HA 0.017 nan 4.420 nan 0.000 0.269 255 P C -0.186 176.912 177.300 -0.336 0.000 1.217 255 P CA 0.232 63.223 63.100 -0.182 0.000 0.783 255 P CB 0.641 32.193 31.700 -0.246 0.000 0.898 256 I N 0.090 120.360 120.570 -0.501 0.000 3.035 256 I HA 0.114 4.286 4.170 0.004 0.000 0.271 256 I C -0.175 175.461 176.117 -0.801 0.000 1.190 256 I CA 0.544 61.402 61.300 -0.737 0.000 1.472 256 I CB 0.316 37.704 38.000 -1.021 0.000 1.116 256 I HN 0.070 nan 8.210 nan 0.000 0.443 257 F N 3.090 122.870 119.950 -0.283 0.000 2.550 257 F HA 0.426 4.957 4.527 0.006 0.000 0.348 257 F C -2.436 173.096 175.800 -0.445 0.000 1.219 257 F CA -3.056 54.789 58.000 -0.258 0.000 1.203 257 F CB 0.268 39.200 39.000 -0.114 0.000 1.436 257 F HN -0.060 nan 8.300 nan 0.000 0.541 258 P HA 0.219 nan 4.420 nan 0.000 0.226 258 P C 0.461 177.525 177.300 -0.392 0.000 1.832 258 P CA 0.124 62.648 63.100 -0.960 0.000 1.092 258 P CB 0.797 32.080 31.700 -0.697 0.000 1.873 259 G N 2.299 111.024 108.800 -0.124 0.000 2.467 259 G HA2 0.159 4.121 3.960 0.004 0.000 0.257 259 G HA3 0.159 4.121 3.960 0.004 0.000 0.257 259 G C 0.484 175.481 174.900 0.162 0.000 1.227 259 G CA -0.498 44.630 45.100 0.047 0.000 0.835 259 G HN 0.431 nan 8.290 nan 0.000 0.556 260 D N -0.558 119.904 120.400 0.103 0.000 2.587 260 D HA 0.156 4.798 4.640 0.004 0.000 0.233 260 D C 0.281 176.636 176.300 0.092 0.000 1.213 260 D CA 0.113 54.183 54.000 0.117 0.000 0.827 260 D CB -0.130 40.719 40.800 0.081 0.000 1.006 260 D HN 0.437 nan 8.370 nan 0.000 0.490 261 S N -3.172 112.585 115.700 0.095 0.000 2.683 261 S HA 0.355 4.828 4.470 0.004 0.000 0.278 261 S C 0.984 175.627 174.600 0.072 0.000 1.059 261 S CA -0.527 57.718 58.200 0.074 0.000 0.847 261 S CB 0.707 63.944 63.200 0.061 0.000 1.078 261 S HN -0.013 nan 8.310 nan 0.000 0.456 262 G N 0.746 109.585 108.800 0.065 0.000 2.469 262 G HA2 -0.129 3.833 3.960 0.004 0.000 0.219 262 G HA3 -0.129 3.833 3.960 0.004 0.000 0.219 262 G C 1.213 176.142 174.900 0.049 0.000 1.150 262 G CA 1.309 46.444 45.100 0.058 0.000 0.763 262 G HN 0.887 nan 8.290 nan 0.000 0.561 263 V N 1.101 121.067 119.914 0.087 0.000 2.307 263 V HA -0.150 3.972 4.120 0.004 0.000 0.245 263 V C 2.511 178.606 176.094 0.002 0.000 1.045 263 V CA 2.389 64.751 62.300 0.103 0.000 1.024 263 V CB -0.323 31.621 31.823 0.203 0.000 0.651 263 V HN 0.496 nan 8.190 nan 0.000 0.449 264 D N -0.717 119.700 120.400 0.028 0.000 2.263 264 D HA -0.237 4.405 4.640 0.004 0.000 0.208 264 D C 2.062 178.343 176.300 -0.032 0.000 0.971 264 D CA 1.108 55.115 54.000 0.012 0.000 0.867 264 D CB -0.076 40.744 40.800 0.033 0.000 0.929 264 D HN 0.423 nan 8.370 nan 0.000 0.492 265 Q N -0.430 119.349 119.800 -0.035 0.000 2.181 265 Q HA -0.108 4.234 4.340 0.004 0.000 0.205 265 Q C 1.842 177.750 176.000 -0.153 0.000 0.980 265 Q CA 0.890 56.666 55.803 -0.045 0.000 0.862 265 Q CB -0.472 28.263 28.738 -0.005 0.000 0.905 265 Q HN 0.363 nan 8.270 nan 0.000 0.429 266 L N -0.827 120.237 121.223 -0.265 0.000 2.093 266 L HA -0.082 4.260 4.340 0.004 0.000 0.208 266 L C 1.964 178.638 176.870 -0.328 0.000 1.085 266 L CA 1.353 55.943 54.840 -0.417 0.000 0.755 266 L CB -0.592 41.014 42.059 -0.754 0.000 0.904 266 L HN 0.166 nan 8.230 nan 0.000 0.435 267 V N -0.755 119.033 119.914 -0.211 0.000 2.626 267 V HA -0.170 3.953 4.120 0.004 0.000 0.252 267 V C 2.498 178.545 176.094 -0.077 0.000 1.067 267 V CA 1.317 63.554 62.300 -0.105 0.000 1.081 267 V CB -0.628 31.192 31.823 -0.005 0.000 0.686 267 V HN 0.403 nan 8.190 nan 0.000 0.468 268 E N 0.087 120.246 120.200 -0.068 0.000 2.112 268 E HA 0.012 4.364 4.350 0.004 0.000 0.190 268 E C 2.148 178.772 176.600 0.040 0.000 0.979 268 E CA 0.944 57.347 56.400 0.004 0.000 0.814 268 E CB -0.067 29.661 29.700 0.046 0.000 0.762 268 E HN 0.579 nan 8.360 nan 0.000 0.460 269 I N 0.678 121.125 120.570 -0.205 0.000 2.439 269 I HA -0.167 4.006 4.170 0.004 0.000 0.251 269 I C 2.312 178.336 176.117 -0.155 0.000 1.139 269 I CA 0.581 61.571 61.300 -0.517 0.000 1.438 269 I CB -0.105 37.517 38.000 -0.629 0.000 1.085 269 I HN 0.011 nan 8.210 nan 0.000 0.427 270 I N 0.747 121.269 120.570 -0.080 0.000 2.202 270 I HA -0.271 3.901 4.170 0.004 0.000 0.242 270 I C 2.425 178.535 176.117 -0.012 0.000 1.091 270 I CA 1.313 62.611 61.300 -0.002 0.000 1.368 270 I CB -0.371 37.585 38.000 -0.074 0.000 1.058 270 I HN 0.126 nan 8.210 nan 0.000 0.410 271 K N 0.181 120.557 120.400 -0.040 0.000 2.207 271 K HA -0.231 4.091 4.320 0.004 0.000 0.208 271 K C 1.810 178.352 176.600 -0.097 0.000 1.046 271 K CA 1.591 57.834 56.287 -0.073 0.000 0.929 271 K CB -0.110 32.342 32.500 -0.080 0.000 0.720 271 K HN 0.252 nan 8.250 nan 0.000 0.463 272 V N 0.223 120.113 119.914 -0.042 0.000 2.602 272 V HA -0.088 4.035 4.120 0.004 0.000 0.235 272 V C 1.995 178.012 176.094 -0.128 0.000 1.087 272 V CA 0.828 63.074 62.300 -0.089 0.000 1.117 272 V CB -0.261 31.551 31.823 -0.019 0.000 0.820 272 V HN 0.166 nan 8.190 nan 0.000 0.490 273 L N 0.016 121.184 121.223 -0.092 0.000 2.179 273 L HA 0.386 4.728 4.340 0.004 0.000 0.208 273 L C 1.193 178.141 176.870 0.130 0.000 1.096 273 L CA 1.178 55.976 54.840 -0.070 0.000 0.779 273 L CB -0.603 41.276 42.059 -0.300 0.000 0.922 273 L HN 0.625 nan 8.230 nan 0.000 0.443 274 G N -0.789 108.110 108.800 0.165 0.000 2.434 274 G HA2 -0.165 3.797 3.960 0.004 0.000 0.671 274 G HA3 -0.165 3.797 3.960 0.004 0.000 0.671 274 G C -0.468 174.518 174.900 0.144 0.000 1.280 274 G CA -0.709 44.476 45.100 0.142 0.000 0.975 274 G HN -0.139 nan 8.290 nan 0.000 0.510 275 T N 3.835 118.403 114.554 0.023 0.000 2.888 275 T HA 0.490 4.842 4.350 0.004 0.000 0.301 275 T C -1.738 172.827 174.700 -0.224 0.000 1.001 275 T CA 0.184 62.230 62.100 -0.090 0.000 1.147 275 T CB 1.024 69.865 68.868 -0.047 0.000 0.931 275 T HN 0.569 nan 8.240 nan 0.000 0.541 276 P HA 0.107 nan 4.420 nan 0.000 0.271 276 P C 0.322 177.414 177.300 -0.346 0.000 1.220 276 P CA -0.424 62.221 63.100 -0.757 0.000 0.768 276 P CB 0.130 31.202 31.700 -1.047 0.000 0.848 277 T N 0.684 115.105 114.554 -0.221 0.000 2.937 277 T HA -0.023 4.329 4.350 0.004 0.000 0.316 277 T C 1.422 176.029 174.700 -0.156 0.000 1.079 277 T CA -0.232 61.791 62.100 -0.128 0.000 1.131 277 T CB 0.538 69.366 68.868 -0.066 0.000 1.000 277 T HN 0.409 nan 8.240 nan 0.000 0.549 278 R N 0.852 121.286 120.500 -0.112 0.000 2.127 278 R HA -0.166 4.177 4.340 0.004 0.000 0.238 278 R C 2.148 178.378 176.300 -0.118 0.000 1.134 278 R CA 1.919 57.950 56.100 -0.115 0.000 0.975 278 R CB -0.360 29.901 30.300 -0.066 0.000 0.865 278 R HN 0.910 nan 8.270 nan 0.000 0.447 279 E N 0.959 121.106 120.200 -0.088 0.000 2.012 279 E HA -0.242 4.110 4.350 0.004 0.000 0.197 279 E C 1.832 178.377 176.600 -0.091 0.000 1.007 279 E CA 1.940 58.298 56.400 -0.069 0.000 0.816 279 E CB -0.333 29.343 29.700 -0.040 0.000 0.762 279 E HN 0.321 nan 8.360 nan 0.000 0.451 280 Q N -0.302 119.435 119.800 -0.104 0.000 2.197 280 Q HA -0.211 4.131 4.340 0.004 0.000 0.211 280 Q C 2.307 178.187 176.000 -0.199 0.000 0.993 280 Q CA 2.173 57.904 55.803 -0.120 0.000 0.883 280 Q CB -0.325 28.324 28.738 -0.148 0.000 0.916 280 Q HN 0.441 nan 8.270 nan 0.000 0.418 281 I N -0.324 120.072 120.570 -0.291 0.000 2.090 281 I HA -0.326 3.846 4.170 0.004 0.000 0.236 281 I C 2.516 178.496 176.117 -0.229 0.000 1.064 281 I CA 1.130 62.195 61.300 -0.391 0.000 1.324 281 I CB -0.465 37.258 38.000 -0.462 0.000 1.044 281 I HN 0.188 nan 8.210 nan 0.000 0.399 282 R N 0.885 121.295 120.500 -0.151 0.000 2.189 282 R HA -0.270 4.073 4.340 0.004 0.000 0.252 282 R C 1.931 178.189 176.300 -0.070 0.000 1.134 282 R CA 2.049 58.096 56.100 -0.089 0.000 0.954 282 R CB -0.364 29.899 30.300 -0.062 0.000 0.890 282 R HN 0.391 nan 8.270 nan 0.000 0.443 283 E N -0.479 119.682 120.200 -0.065 0.000 2.526 283 E HA -0.090 4.262 4.350 0.004 0.000 0.198 283 E C 1.389 177.972 176.600 -0.027 0.000 1.091 283 E CA 0.497 56.878 56.400 -0.031 0.000 0.880 283 E CB 0.227 29.921 29.700 -0.010 0.000 0.873 283 E HN 0.470 nan 8.360 nan 0.000 0.527 284 M N -0.904 118.654 119.600 -0.070 0.000 3.049 284 M HA 0.082 4.565 4.480 0.004 0.000 0.234 284 M C 0.357 176.646 176.300 -0.018 0.000 1.632 284 M CA 0.230 55.499 55.300 -0.051 0.000 1.259 284 M CB 0.666 33.186 32.600 -0.133 0.000 1.199 284 M HN -0.148 nan 8.290 nan 0.000 0.580 285 N N 0.826 119.489 118.700 -0.061 0.000 2.455 285 N HA 0.350 5.093 4.740 0.004 0.000 0.285 285 N C -2.989 172.497 175.510 -0.040 0.000 1.080 285 N CA -1.435 51.609 53.050 -0.011 0.000 0.932 285 N CB 2.199 40.717 38.487 0.052 0.000 1.610 285 N HN -0.186 nan 8.380 nan 0.000 0.493 286 P HA 0.390 nan 4.420 nan 0.000 0.286 286 P C -1.191 176.107 177.300 -0.004 0.000 1.269 286 P CA -0.163 62.925 63.100 -0.020 0.000 0.787 286 P CB 0.663 32.354 31.700 -0.014 0.000 0.920 291 F N 0.981 121.035 119.950 0.174 0.000 2.631 291 F HA 0.511 5.041 4.527 0.006 0.000 0.350 291 F C -0.881 174.999 175.800 0.133 0.000 1.080 291 F CA -0.329 57.786 58.000 0.193 0.000 1.026 291 F CB 1.517 40.772 39.000 0.426 0.000 1.347 291 F HN 0.100 nan 8.300 nan 0.000 0.501 292 K N 0.919 121.484 120.400 0.274 0.000 2.601 292 K HA 0.653 4.975 4.320 0.004 0.000 0.249 292 K C -1.881 174.555 176.600 -0.274 0.000 0.966 292 K CA -0.360 55.951 56.287 0.040 0.000 0.827 292 K CB 1.283 33.763 32.500 -0.034 0.000 1.178 292 K HN 0.333 nan 8.250 nan 0.000 0.437 293 F N 1.902 121.894 119.950 0.069 0.000 2.601 293 F HA 0.577 5.106 4.527 0.003 0.000 0.309 293 F C -2.050 173.757 175.800 0.012 0.000 1.089 293 F CA -1.457 56.557 58.000 0.024 0.000 0.940 293 F CB 1.871 40.870 39.000 -0.002 0.000 1.273 293 F HN 0.505 nan 8.300 nan 0.000 0.450 294 P HA 0.312 nan 4.420 nan 0.000 0.280 294 P C -1.591 175.770 177.300 0.103 0.000 1.272 294 P CA -0.722 62.443 63.100 0.108 0.000 0.819 294 P CB 0.955 32.697 31.700 0.071 0.000 1.122 295 Q N 0.939 120.775 119.800 0.059 0.000 2.503 295 Q HA 0.370 4.712 4.340 0.004 0.000 0.227 295 Q C 0.053 176.072 176.000 0.032 0.000 1.109 295 Q CA -0.188 55.638 55.803 0.038 0.000 0.922 295 Q CB 0.501 29.253 28.738 0.024 0.000 1.249 295 Q HN 0.458 nan 8.270 nan 0.000 0.530 296 I N 1.830 122.420 120.570 0.032 0.000 2.581 296 I HA 0.080 4.252 4.170 0.004 0.000 0.288 296 I C 0.619 176.752 176.117 0.027 0.000 1.047 296 I CA -0.425 60.891 61.300 0.026 0.000 1.374 296 I CB 0.828 38.841 38.000 0.022 0.000 1.423 296 I HN 0.223 nan 8.210 nan 0.000 0.549 297 K N 4.364 124.781 120.400 0.028 0.000 2.258 297 K HA 0.427 4.749 4.320 0.004 0.000 0.264 297 K C -0.329 176.298 176.600 0.045 0.000 1.007 297 K CA -0.191 56.117 56.287 0.036 0.000 0.941 297 K CB 0.932 33.454 32.500 0.036 0.000 0.966 297 K HN 0.623 nan 8.250 nan 0.000 0.480 298 A N 3.028 125.876 122.820 0.047 0.000 2.425 298 A HA 0.111 4.434 4.320 0.004 0.000 0.242 298 A C -0.667 176.945 177.584 0.047 0.000 1.077 298 A CA -0.019 52.041 52.037 0.038 0.000 0.781 298 A CB 0.029 19.049 19.000 0.032 0.000 1.020 298 A HN 0.828 nan 8.150 nan 0.000 0.494 299 H N 1.765 120.750 119.070 -0.143 0.000 2.587 299 H HA 0.345 4.901 4.556 -0.001 0.000 0.325 299 H C -2.508 172.675 175.328 -0.242 0.000 1.012 299 H CA -1.820 54.127 56.048 -0.168 0.000 1.213 299 H CB 1.139 30.792 29.762 -0.182 0.000 1.431 299 H HN 0.427 nan 8.280 nan 0.000 0.492 300 P HA -0.116 nan 4.420 nan 0.000 0.266 300 P C 0.305 177.490 177.300 -0.191 0.000 1.193 300 P CA 0.269 63.234 63.100 -0.226 0.000 0.770 300 P CB 0.715 32.310 31.700 -0.175 0.000 0.836 301 W N 1.185 122.485 121.300 0.001 0.000 2.355 301 W HA -0.196 4.466 4.660 0.003 0.000 0.309 301 W C 2.450 179.047 176.519 0.130 0.000 1.206 301 W CA 1.939 59.333 57.345 0.081 0.000 1.284 301 W CB -1.183 28.325 29.460 0.081 0.000 1.145 301 W HN 0.380 nan 8.180 nan 0.000 0.502 302 T N -1.605 113.124 114.554 0.291 0.000 2.881 302 T HA -0.211 4.141 4.350 0.004 0.000 0.270 302 T C 1.503 176.292 174.700 0.148 0.000 1.068 302 T CA 1.402 63.626 62.100 0.206 0.000 1.131 302 T CB -0.300 68.633 68.868 0.108 0.000 0.871 302 T HN -0.022 nan 8.240 nan 0.000 0.479 303 K N 0.451 120.870 120.400 0.032 0.000 2.366 303 K HA 0.188 4.510 4.320 0.004 0.000 0.198 303 K C 1.875 178.484 176.600 0.016 0.000 1.044 303 K CA 0.270 56.523 56.287 -0.057 0.000 0.973 303 K CB -0.157 32.141 32.500 -0.337 0.000 0.767 303 K HN 0.280 nan 8.250 nan 0.000 0.475 304 V N 0.194 120.124 119.914 0.027 0.000 2.535 304 V HA 0.040 4.163 4.120 0.004 0.000 0.246 304 V C 0.506 176.438 176.094 -0.269 0.000 1.045 304 V CA 0.795 63.013 62.300 -0.137 0.000 1.058 304 V CB -0.228 31.393 31.823 -0.338 0.000 0.689 304 V HN 0.022 nan 8.190 nan 0.000 0.461 305 F N 0.233 120.217 119.950 0.056 0.000 2.385 305 F HA 0.486 5.016 4.527 0.004 0.000 0.336 305 F C 0.960 176.772 175.800 0.019 0.000 1.100 305 F CA -0.932 57.087 58.000 0.031 0.000 1.116 305 F CB 0.362 39.383 39.000 0.034 0.000 1.166 305 F HN -0.140 nan 8.300 nan 0.000 0.511 306 R N 3.285 123.887 120.500 0.170 0.000 2.523 306 R HA -0.064 4.278 4.340 0.004 0.000 0.281 306 R C -1.619 174.745 176.300 0.106 0.000 0.969 306 R CA -0.645 55.517 56.100 0.104 0.000 1.093 306 R CB -0.304 30.044 30.300 0.081 0.000 0.917 306 R HN 0.389 nan 8.270 nan 0.000 0.408 307 P HA -0.235 nan 4.420 nan 0.000 0.219 307 P C 0.381 177.711 177.300 0.051 0.000 1.147 307 P CA 1.521 64.657 63.100 0.060 0.000 0.821 307 P CB 0.172 31.897 31.700 0.041 0.000 0.771 308 R N -2.238 118.291 120.500 0.048 0.000 2.334 308 R HA 0.131 4.473 4.340 0.004 0.000 0.216 308 R C 0.308 176.622 176.300 0.024 0.000 0.905 308 R CA 0.064 56.184 56.100 0.032 0.000 1.064 308 R CB -0.138 30.180 30.300 0.029 0.000 1.046 308 R HN 0.124 nan 8.270 nan 0.000 0.508 309 T N 3.594 118.166 114.554 0.030 0.000 2.908 309 T HA 0.053 4.406 4.350 0.004 0.000 0.301 309 T C -2.247 172.427 174.700 -0.043 0.000 1.019 309 T CA -0.765 61.327 62.100 -0.013 0.000 1.152 309 T CB 0.675 69.517 68.868 -0.043 0.000 0.966 309 T HN -0.022 nan 8.240 nan 0.000 0.540 310 P HA 0.109 nan 4.420 nan 0.000 0.266 310 P C -1.895 175.361 177.300 -0.073 0.000 1.195 310 P CA -1.274 61.813 63.100 -0.022 0.000 0.768 310 P CB 0.068 31.796 31.700 0.047 0.000 0.838 311 P HA -0.124 nan 4.420 nan 0.000 0.219 311 P C 0.999 178.245 177.300 -0.089 0.000 1.150 311 P CA 1.302 64.362 63.100 -0.067 0.000 0.814 311 P CB 0.088 31.770 31.700 -0.030 0.000 0.787 312 E N -0.128 120.060 120.200 -0.021 0.000 2.204 312 E HA -0.119 4.233 4.350 0.004 0.000 0.195 312 E C 2.065 178.563 176.600 -0.170 0.000 0.990 312 E CA 1.380 57.813 56.400 0.055 0.000 0.821 312 E CB -1.084 28.730 29.700 0.190 0.000 0.750 312 E HN 0.177 nan 8.360 nan 0.000 0.477 313 A N 0.865 123.484 122.820 -0.335 0.000 1.841 313 A HA -0.144 4.179 4.320 0.004 0.000 0.214 313 A C 2.226 179.338 177.584 -0.786 0.000 1.195 313 A CA 1.287 52.798 52.037 -0.877 0.000 0.611 313 A CB -0.656 17.938 19.000 -0.677 0.000 0.835 313 A HN 0.188 nan 8.150 nan 0.000 0.443 314 I N -0.016 120.170 120.570 -0.640 0.000 2.163 314 I HA -0.302 3.871 4.170 0.004 0.000 0.243 314 I C 2.995 178.778 176.117 -0.556 0.000 1.085 314 I CA 1.213 62.122 61.300 -0.651 0.000 1.347 314 I CB -0.834 36.961 38.000 -0.341 0.000 1.044 314 I HN 0.359 nan 8.210 nan 0.000 0.408 315 A N 1.247 123.853 122.820 -0.357 0.000 1.940 315 A HA -0.278 4.044 4.320 0.004 0.000 0.221 315 A C 2.297 179.678 177.584 -0.339 0.000 1.190 315 A CA 2.166 54.053 52.037 -0.252 0.000 0.647 315 A CB -0.951 18.016 19.000 -0.055 0.000 0.821 315 A HN 0.423 nan 8.150 nan 0.000 0.457 316 L N -0.065 120.840 121.223 -0.530 0.000 1.961 316 L HA -0.167 4.175 4.340 0.004 0.000 0.210 316 L C 2.576 179.110 176.870 -0.560 0.000 1.072 316 L CA 2.322 56.739 54.840 -0.705 0.000 0.749 316 L CB -1.258 40.184 42.059 -1.029 0.000 0.889 316 L HN 0.510 nan 8.230 nan 0.000 0.432 317 C N 0.004 118.912 119.300 -0.652 0.000 2.375 317 C HA -0.255 4.208 4.460 0.004 0.000 0.274 317 C C 3.092 177.601 174.990 -0.802 0.000 1.190 317 C CA 1.441 60.063 59.018 -0.660 0.000 1.775 317 C CB -1.729 25.561 27.740 -0.749 0.000 2.067 317 C HN 0.821 nan 8.230 nan 0.000 0.463 318 S N 0.849 115.834 115.700 -1.191 0.000 2.402 318 S HA -0.183 4.289 4.470 0.004 0.000 0.233 318 S C 1.516 175.942 174.600 -0.290 0.000 1.030 318 S CA 1.230 58.879 58.200 -0.917 0.000 1.003 318 S CB -0.389 62.275 63.200 -0.894 0.000 0.813 318 S HN 0.573 nan 8.310 nan 0.000 0.477 319 R N 0.721 121.064 120.500 -0.261 0.000 2.356 319 R HA 0.453 4.796 4.340 0.004 0.000 0.234 319 R C 1.175 177.440 176.300 -0.059 0.000 0.929 319 R CA 0.075 56.114 56.100 -0.100 0.000 1.084 319 R CB -0.706 29.555 30.300 -0.064 0.000 1.105 319 R HN 0.489 nan 8.270 nan 0.000 0.515 320 L N -0.896 120.271 121.223 -0.093 0.000 2.638 320 L HA 0.263 4.606 4.340 0.004 0.000 0.195 320 L C 0.587 177.477 176.870 0.032 0.000 1.065 320 L CA 0.036 54.879 54.840 0.004 0.000 0.859 320 L CB 0.072 42.124 42.059 -0.011 0.000 1.269 320 L HN -0.065 nan 8.230 nan 0.000 0.484 321 L N 2.554 123.723 121.223 -0.090 0.000 2.395 321 L HA 0.189 4.531 4.340 0.004 0.000 0.268 321 L C -0.403 176.600 176.870 0.222 0.000 1.223 321 L CA 0.211 54.954 54.840 -0.162 0.000 1.093 321 L CB -0.290 41.697 42.059 -0.121 0.000 1.349 321 L HN 0.175 nan 8.230 nan 0.000 0.427 322 E N 1.159 121.607 120.200 0.413 0.000 2.199 322 E HA 0.123 4.476 4.350 0.004 0.000 0.265 322 E C 0.051 176.888 176.600 0.395 0.000 0.882 322 E CA -0.641 55.962 56.400 0.339 0.000 0.759 322 E CB 1.788 31.641 29.700 0.256 0.000 1.148 322 E HN 0.350 nan 8.360 nan 0.000 0.412 323 Y N 1.246 121.729 120.300 0.305 0.000 2.365 323 Y HA -0.154 4.399 4.550 0.004 0.000 0.287 323 Y C 1.184 177.125 175.900 0.068 0.000 1.162 323 Y CA 0.838 59.016 58.100 0.129 0.000 1.260 323 Y CB 0.460 38.965 38.460 0.074 0.000 0.976 323 Y HN 0.177 nan 8.280 nan 0.000 0.548 324 T N 1.577 116.287 114.554 0.259 0.000 2.743 324 T HA 0.118 4.470 4.350 0.004 0.000 0.292 324 T C -1.814 172.981 174.700 0.159 0.000 0.972 324 T CA -1.538 60.662 62.100 0.167 0.000 0.967 324 T CB 1.474 70.428 68.868 0.144 0.000 0.926 324 T HN -0.066 nan 8.240 nan 0.000 0.459 325 P HA -0.124 nan 4.420 nan 0.000 0.214 325 P C 1.821 179.194 177.300 0.121 0.000 1.163 325 P CA 1.207 64.386 63.100 0.131 0.000 0.883 325 P CB -0.195 31.567 31.700 0.103 0.000 0.788 326 T N -3.274 111.336 114.554 0.094 0.000 3.077 326 T HA 0.027 4.379 4.350 0.004 0.000 0.269 326 T C 1.714 176.465 174.700 0.084 0.000 1.146 326 T CA 1.051 63.199 62.100 0.079 0.000 1.091 326 T CB -0.897 68.005 68.868 0.058 0.000 0.892 326 T HN 0.024 nan 8.240 nan 0.000 0.533 327 A N 1.625 124.507 122.820 0.104 0.000 1.935 327 A HA 0.261 4.583 4.320 0.004 0.000 0.214 327 A C 1.451 179.100 177.584 0.109 0.000 1.178 327 A CA -0.232 51.867 52.037 0.103 0.000 0.640 327 A CB -0.272 18.800 19.000 0.120 0.000 0.825 327 A HN 0.503 nan 8.150 nan 0.000 0.447 328 R N 0.899 121.484 120.500 0.142 0.000 2.473 328 R HA 0.221 4.563 4.340 0.004 0.000 0.315 328 R C -0.570 175.801 176.300 0.117 0.000 0.972 328 R CA -0.136 56.055 56.100 0.152 0.000 1.047 328 R CB -0.228 30.204 30.300 0.221 0.000 0.932 328 R HN 0.425 nan 8.270 nan 0.000 0.411 329 L N 3.020 124.290 121.223 0.078 0.000 2.667 329 L HA -0.117 4.226 4.340 0.004 0.000 0.296 329 L C 1.011 177.925 176.870 0.073 0.000 1.252 329 L CA 0.450 55.318 54.840 0.047 0.000 0.891 329 L CB -0.512 41.540 42.059 -0.011 0.000 1.141 329 L HN 0.722 nan 8.230 nan 0.000 0.501 330 T N 0.812 115.405 114.554 0.065 0.000 2.940 330 T HA 0.077 4.429 4.350 0.004 0.000 0.309 330 T C -1.628 173.106 174.700 0.057 0.000 1.056 330 T CA -1.463 60.694 62.100 0.095 0.000 1.137 330 T CB 0.889 69.799 68.868 0.069 0.000 0.976 330 T HN 0.403 nan 8.240 nan 0.000 0.547 331 P HA -0.173 nan 4.420 nan 0.000 0.219 331 P C 1.679 178.966 177.300 -0.021 0.000 1.161 331 P CA 0.691 63.863 63.100 0.120 0.000 0.909 331 P CB -0.057 31.719 31.700 0.127 0.000 0.793 332 L N -0.503 120.723 121.223 0.005 0.000 2.079 332 L HA -0.186 4.156 4.340 0.004 0.000 0.210 332 L C 2.262 179.097 176.870 -0.058 0.000 1.081 332 L CA 1.867 56.689 54.840 -0.031 0.000 0.752 332 L CB -1.002 41.039 42.059 -0.030 0.000 0.896 332 L HN -0.022 nan 8.230 nan 0.000 0.433 333 E N -1.151 119.022 120.200 -0.044 0.000 2.110 333 E HA -0.213 4.140 4.350 0.004 0.000 0.193 333 E C 2.198 178.770 176.600 -0.046 0.000 0.988 333 E CA 0.978 57.358 56.400 -0.033 0.000 0.804 333 E CB -0.218 29.475 29.700 -0.013 0.000 0.745 333 E HN 0.608 nan 8.360 nan 0.000 0.458 334 A N 0.481 123.195 122.820 -0.177 0.000 1.933 334 A HA -0.197 4.125 4.320 0.004 0.000 0.218 334 A C 2.366 179.871 177.584 -0.131 0.000 1.175 334 A CA 1.139 52.959 52.037 -0.361 0.000 0.628 334 A CB -0.745 17.547 19.000 -1.180 0.000 0.814 334 A HN 0.371 nan 8.150 nan 0.000 0.444 335 C N -0.949 118.254 119.300 -0.161 0.000 2.429 335 C HA 0.061 4.523 4.460 0.004 0.000 0.277 335 C C 3.149 178.295 174.990 0.259 0.000 1.262 335 C CA 0.660 59.636 59.018 -0.070 0.000 1.733 335 C CB -1.364 26.267 27.740 -0.182 0.000 2.010 335 C HN 0.707 nan 8.230 nan 0.000 0.483 336 A N -0.539 122.376 122.820 0.158 0.000 2.234 336 A HA -0.132 4.190 4.320 0.004 0.000 0.216 336 A C 1.014 178.721 177.584 0.206 0.000 1.167 336 A CA 0.798 52.929 52.037 0.158 0.000 0.698 336 A CB -0.984 18.046 19.000 0.050 0.000 0.779 336 A HN 0.811 nan 8.150 nan 0.000 0.475 337 H N 0.561 119.763 119.070 0.220 0.000 2.815 337 H HA 0.113 4.672 4.556 0.004 0.000 0.350 337 H C 1.323 176.744 175.328 0.156 0.000 1.080 337 H CA 0.734 56.877 56.048 0.158 0.000 1.433 337 H CB 1.004 30.839 29.762 0.121 0.000 1.432 337 H HN 0.319 nan 8.280 nan 0.000 0.592 338 S N 4.640 120.221 115.700 -0.199 0.000 2.400 338 S HA -0.258 4.214 4.470 0.004 0.000 0.234 338 S C 1.917 176.606 174.600 0.148 0.000 1.049 338 S CA 1.469 59.647 58.200 -0.038 0.000 1.039 338 S CB -0.492 62.608 63.200 -0.166 0.000 0.856 338 S HN 0.678 nan 8.310 nan 0.000 0.465 339 F N 2.451 122.498 119.950 0.161 0.000 2.063 339 F HA -0.158 4.371 4.527 0.004 0.000 0.298 339 F C 1.165 176.805 175.800 -0.266 0.000 1.109 339 F CA 1.072 58.944 58.000 -0.213 0.000 1.212 339 F CB -0.705 37.923 39.000 -0.619 0.000 0.973 339 F HN 0.167 nan 8.300 nan 0.000 0.480 340 F N 0.686 120.703 119.950 0.113 0.000 2.740 340 F HA 0.109 4.639 4.527 0.005 0.000 0.294 340 F C 1.402 177.204 175.800 0.004 0.000 1.225 340 F CA -0.118 57.880 58.000 -0.003 0.000 1.426 340 F CB -0.991 38.177 39.000 0.280 0.000 1.021 340 F HN -0.053 nan 8.300 nan 0.000 0.508 341 D N -0.053 120.388 120.400 0.069 0.000 2.240 341 D HA -0.112 4.530 4.640 0.004 0.000 0.206 341 D C 2.145 178.448 176.300 0.005 0.000 0.963 341 D CA 0.642 54.676 54.000 0.056 0.000 0.863 341 D CB -0.103 40.716 40.800 0.031 0.000 0.973 341 D HN 0.390 nan 8.370 nan 0.000 0.501 342 E N 0.424 120.584 120.200 -0.066 0.000 2.160 342 E HA -0.125 4.227 4.350 0.004 0.000 0.195 342 E C 1.734 178.301 176.600 -0.055 0.000 0.991 342 E CA 0.611 56.961 56.400 -0.084 0.000 0.810 342 E CB 0.039 29.647 29.700 -0.153 0.000 0.742 342 E HN 0.243 nan 8.360 nan 0.000 0.466 343 L N -0.188 121.007 121.223 -0.047 0.000 2.478 343 L HA -0.001 4.341 4.340 0.004 0.000 0.223 343 L C 1.921 178.869 176.870 0.130 0.000 1.140 343 L CA 0.419 55.231 54.840 -0.047 0.000 0.842 343 L CB -0.027 41.916 42.059 -0.194 0.000 0.953 343 L HN -0.053 nan 8.230 nan 0.000 0.452 344 R N -0.084 120.503 120.500 0.145 0.000 2.356 344 R HA 0.050 4.392 4.340 0.004 0.000 0.234 344 R C -0.278 176.104 176.300 0.136 0.000 0.929 344 R CA -0.064 56.141 56.100 0.174 0.000 1.084 344 R CB -0.272 30.093 30.300 0.108 0.000 1.105 344 R HN 0.088 nan 8.270 nan 0.000 0.515 345 D N -0.854 119.613 120.400 0.112 0.000 2.249 345 D HA 0.141 4.783 4.640 0.004 0.000 0.246 345 D C -1.670 174.646 176.300 0.027 0.000 1.114 345 D CA -2.279 51.751 54.000 0.050 0.000 0.854 345 D CB 1.613 42.410 40.800 -0.005 0.000 1.132 345 D HN -0.131 nan 8.370 nan 0.000 0.461 346 P HA -0.081 nan 4.420 nan 0.000 0.218 346 P C 0.631 177.785 177.300 -0.242 0.000 1.149 346 P CA 0.691 63.527 63.100 -0.440 0.000 0.817 346 P CB 0.258 31.709 31.700 -0.414 0.000 0.785 347 N N -0.686 117.936 118.700 -0.130 0.000 2.449 347 N HA 0.003 4.745 4.740 0.004 0.000 0.191 347 N C -0.014 175.452 175.510 -0.074 0.000 1.161 347 N CA 0.021 53.016 53.050 -0.093 0.000 0.863 347 N CB -0.285 38.159 38.487 -0.071 0.000 0.980 347 N HN 0.005 nan 8.380 nan 0.000 0.458 348 V N 2.112 121.987 119.914 -0.065 0.000 2.655 348 V HA 0.028 4.150 4.120 0.004 0.000 0.300 348 V C 0.222 176.275 176.094 -0.068 0.000 1.044 348 V CA 0.144 62.406 62.300 -0.063 0.000 1.095 348 V CB 0.363 32.157 31.823 -0.048 0.000 0.952 348 V HN 0.266 nan 8.190 nan 0.000 0.485 349 K N 6.006 126.357 120.400 -0.082 0.000 2.444 349 K HA 0.604 4.926 4.320 0.004 0.000 0.252 349 K C -1.339 175.199 176.600 -0.103 0.000 0.993 349 K CA -1.027 55.214 56.287 -0.076 0.000 0.847 349 K CB 1.851 34.314 32.500 -0.061 0.000 1.340 349 K HN 0.522 nan 8.250 nan 0.000 0.446 350 L N 1.231 122.403 121.223 -0.084 0.000 2.418 350 L HA 0.221 4.563 4.340 0.004 0.000 0.265 350 L C -1.610 175.210 176.870 -0.083 0.000 1.143 350 L CA -2.146 52.633 54.840 -0.100 0.000 0.809 350 L CB 0.906 42.947 42.059 -0.030 0.000 1.124 350 L HN 0.568 nan 8.230 nan 0.000 0.456 351 P HA -0.121 nan 4.420 nan 0.000 0.229 351 P C 0.072 177.380 177.300 0.013 0.000 1.150 351 P CA 0.919 63.991 63.100 -0.047 0.000 0.765 351 P CB -0.087 31.602 31.700 -0.018 0.000 0.783 352 N N -1.742 116.975 118.700 0.027 0.000 2.321 352 N HA 0.207 4.949 4.740 0.004 0.000 0.242 352 N C 1.130 176.647 175.510 0.013 0.000 1.141 352 N CA -0.025 53.045 53.050 0.032 0.000 0.864 352 N CB -0.584 37.937 38.487 0.056 0.000 1.100 352 N HN 0.079 nan 8.380 nan 0.000 0.510 353 G N 0.126 108.923 108.800 -0.005 0.000 2.347 353 G HA2 -0.359 3.604 3.960 0.004 0.000 0.247 353 G HA3 -0.359 3.604 3.960 0.004 0.000 0.247 353 G C 0.321 175.212 174.900 -0.014 0.000 1.037 353 G CA 0.162 45.255 45.100 -0.012 0.000 0.622 353 G HN 0.500 nan 8.290 nan 0.000 0.521 354 R N 1.389 121.885 120.500 -0.007 0.000 2.738 354 R HA 0.358 4.700 4.340 0.004 0.000 0.268 354 R C -0.172 176.116 176.300 -0.020 0.000 1.062 354 R CA 0.160 56.256 56.100 -0.007 0.000 1.158 354 R CB 0.176 30.480 30.300 0.007 0.000 1.046 354 R HN 0.360 nan 8.270 nan 0.000 0.493 355 D N 0.832 121.221 120.400 -0.018 0.000 2.339 355 D HA 0.038 4.680 4.640 0.004 0.000 0.245 355 D C 0.325 176.605 176.300 -0.034 0.000 1.115 355 D CA -0.100 53.884 54.000 -0.026 0.000 0.917 355 D CB 0.553 41.343 40.800 -0.017 0.000 1.192 355 D HN 0.479 nan 8.370 nan 0.000 0.428 356 T N -1.557 112.965 114.554 -0.053 0.000 2.802 356 T HA 0.343 4.695 4.350 0.004 0.000 0.305 356 T C -1.956 172.696 174.700 -0.080 0.000 1.053 356 T CA -1.193 60.860 62.100 -0.079 0.000 1.058 356 T CB 0.393 69.183 68.868 -0.130 0.000 0.988 356 T HN 0.197 nan 8.240 nan 0.000 0.539 357 P HA 0.322 nan 4.420 nan 0.000 0.277 357 P C -0.405 176.800 177.300 -0.158 0.000 1.276 357 P CA -0.639 62.410 63.100 -0.084 0.000 0.788 357 P CB 0.076 31.746 31.700 -0.050 0.000 1.114 358 A N 0.701 123.431 122.820 -0.149 0.000 2.545 358 A HA 0.136 4.458 4.320 0.004 0.000 0.253 358 A C 0.955 178.349 177.584 -0.316 0.000 1.074 358 A CA 0.311 52.224 52.037 -0.206 0.000 0.760 358 A CB -1.096 17.805 19.000 -0.165 0.000 1.005 358 A HN 0.545 nan 8.150 nan 0.000 0.506 359 L N 1.216 122.106 121.223 -0.556 0.000 2.948 359 L HA 0.244 4.586 4.340 0.004 0.000 0.259 359 L C 0.663 177.106 176.870 -0.712 0.000 1.136 359 L CA 0.354 54.755 54.840 -0.731 0.000 0.959 359 L CB 0.257 41.561 42.059 -1.259 0.000 1.370 359 L HN 0.804 nan 8.230 nan 0.000 0.552 360 F N -0.427 119.412 119.950 -0.185 0.000 2.706 360 F HA 0.149 4.678 4.527 0.004 0.000 0.313 360 F C 1.248 176.954 175.800 -0.157 0.000 1.096 360 F CA -0.645 57.260 58.000 -0.158 0.000 1.219 360 F CB 0.155 39.139 39.000 -0.028 0.000 1.051 360 F HN 0.103 nan 8.300 nan 0.000 0.568 361 N N 1.558 120.197 118.700 -0.101 0.000 2.715 361 N HA -0.121 4.621 4.740 0.004 0.000 0.254 361 N C -0.501 174.978 175.510 -0.053 0.000 1.306 361 N CA -0.058 52.958 53.050 -0.057 0.000 0.956 361 N CB -1.532 36.895 38.487 -0.100 0.000 1.296 361 N HN 0.133 nan 8.380 nan 0.000 0.512 362 F N 1.111 121.122 119.950 0.102 0.000 2.590 362 F HA -0.025 4.504 4.527 0.003 0.000 0.389 362 F C 1.835 177.687 175.800 0.086 0.000 1.049 362 F CA -0.191 57.874 58.000 0.108 0.000 1.199 362 F CB 0.243 39.314 39.000 0.118 0.000 1.058 362 F HN 0.087 nan 8.300 nan 0.000 0.556 363 T N -0.630 114.098 114.554 0.290 0.000 2.828 363 T HA 0.037 4.390 4.350 0.004 0.000 0.290 363 T C 1.138 175.958 174.700 0.200 0.000 1.019 363 T CA -0.577 61.649 62.100 0.211 0.000 1.031 363 T CB 1.520 70.512 68.868 0.207 0.000 1.001 363 T HN 0.644 nan 8.240 nan 0.000 0.531 364 T N -0.077 114.555 114.554 0.131 0.000 2.995 364 T HA -0.086 4.266 4.350 0.004 0.000 0.269 364 T C 1.889 176.629 174.700 0.066 0.000 1.091 364 T CA 1.423 63.572 62.100 0.082 0.000 1.128 364 T CB -0.513 68.386 68.868 0.052 0.000 0.891 364 T HN 0.773 nan 8.240 nan 0.000 0.492 365 Q N 1.424 121.281 119.800 0.095 0.000 2.061 365 Q HA -0.137 4.205 4.340 0.004 0.000 0.204 365 Q C 1.948 177.968 176.000 0.032 0.000 0.984 365 Q CA 2.117 57.949 55.803 0.047 0.000 0.846 365 Q CB -0.281 28.537 28.738 0.133 0.000 0.902 365 Q HN 0.626 nan 8.270 nan 0.000 0.421 366 E N -0.186 120.122 120.200 0.180 0.000 2.072 366 E HA -0.068 4.284 4.350 0.004 0.000 0.191 366 E C 0.447 177.101 176.600 0.091 0.000 0.985 366 E CA 0.751 57.284 56.400 0.221 0.000 0.801 366 E CB -0.081 29.886 29.700 0.445 0.000 0.750 366 E HN 0.360 nan 8.360 nan 0.000 0.452 367 L N 1.762 123.014 121.223 0.049 0.000 2.672 367 L HA 0.094 4.436 4.340 0.004 0.000 0.238 367 L C 1.020 177.861 176.870 -0.048 0.000 1.392 367 L CA -0.171 54.635 54.840 -0.058 0.000 1.238 367 L CB -0.217 41.791 42.059 -0.085 0.000 1.548 367 L HN 0.090 nan 8.230 nan 0.000 0.423 368 S N -3.520 112.152 115.700 -0.047 0.000 2.679 368 S HA -0.050 4.423 4.470 0.004 0.000 0.258 368 S C 1.780 176.349 174.600 -0.051 0.000 1.068 368 S CA 0.247 58.415 58.200 -0.053 0.000 1.115 368 S CB 0.272 63.428 63.200 -0.075 0.000 1.078 368 S HN 0.459 nan 8.310 nan 0.000 0.603 369 S N 2.003 117.676 115.700 -0.044 0.000 2.402 369 S HA 0.062 4.535 4.470 0.004 0.000 0.229 369 S C 0.787 175.369 174.600 -0.030 0.000 1.021 369 S CA 1.221 59.404 58.200 -0.028 0.000 0.974 369 S CB -0.501 62.693 63.200 -0.009 0.000 0.800 369 S HN 0.603 nan 8.310 nan 0.000 0.484 370 N N 0.306 118.980 118.700 -0.043 0.000 2.926 370 N HA 0.314 5.056 4.740 0.004 0.000 0.201 370 N C -2.850 172.623 175.510 -0.061 0.000 1.419 370 N CA -1.162 51.862 53.050 -0.044 0.000 0.838 370 N CB 0.549 39.012 38.487 -0.039 0.000 1.534 370 N HN -0.087 nan 8.380 nan 0.000 0.569 371 P HA -0.049 nan 4.420 nan 0.000 0.217 371 P C -1.822 175.438 177.300 -0.066 0.000 1.148 371 P CA 0.981 64.043 63.100 -0.063 0.000 0.834 371 P CB -0.584 31.091 31.700 -0.043 0.000 0.783 372 P HA 0.119 nan 4.420 nan 0.000 0.232 372 P C 0.177 177.441 177.300 -0.059 0.000 1.738 372 P CA 0.781 63.851 63.100 -0.049 0.000 0.948 372 P CB -0.761 30.917 31.700 -0.036 0.000 1.943 373 L N -1.013 120.159 121.223 -0.085 0.000 3.386 373 L HA 0.289 4.631 4.340 0.004 0.000 0.307 373 L C 1.754 178.550 176.870 -0.123 0.000 1.235 373 L CA 0.092 54.874 54.840 -0.097 0.000 1.056 373 L CB 0.257 42.247 42.059 -0.116 0.000 1.453 373 L HN 0.042 nan 8.230 nan 0.000 0.615 374 A N -0.034 122.717 122.820 -0.115 0.000 1.930 374 A HA -0.120 4.202 4.320 0.004 0.000 0.217 374 A C 2.087 179.631 177.584 -0.068 0.000 1.175 374 A CA 2.176 54.149 52.037 -0.108 0.000 0.627 374 A CB -0.448 18.507 19.000 -0.076 0.000 0.815 374 A HN 0.329 nan 8.150 nan 0.000 0.443 375 T N -0.137 114.383 114.554 -0.057 0.000 2.833 375 T HA -0.049 4.303 4.350 0.004 0.000 0.269 375 T C 1.010 175.684 174.700 -0.044 0.000 1.054 375 T CA 1.472 63.542 62.100 -0.050 0.000 1.135 375 T CB -0.243 68.601 68.868 -0.041 0.000 0.869 375 T HN 0.347 nan 8.240 nan 0.000 0.466 376 I N -0.072 120.478 120.570 -0.033 0.000 3.877 376 I HA 0.345 4.518 4.170 0.004 0.000 0.332 376 I C 1.075 177.211 176.117 0.032 0.000 1.525 376 I CA 0.343 61.639 61.300 -0.006 0.000 1.146 376 I CB 0.264 38.261 38.000 -0.005 0.000 1.137 376 I HN 0.132 nan 8.210 nan 0.000 0.424 377 L N -0.528 120.705 121.223 0.018 0.000 2.713 377 L HA 0.413 4.755 4.340 0.004 0.000 0.223 377 L C 0.509 177.531 176.870 0.254 0.000 1.040 377 L CA 0.225 55.138 54.840 0.122 0.000 0.894 377 L CB 0.811 42.776 42.059 -0.157 0.000 1.361 377 L HN -0.037 nan 8.230 nan 0.000 0.490 378 I N 2.787 123.407 120.570 0.083 0.000 2.304 378 I HA 0.230 4.402 4.170 0.004 0.000 0.291 378 I C -2.124 173.839 176.117 -0.257 0.000 1.018 378 I CA -1.838 59.446 61.300 -0.027 0.000 1.260 378 I CB 1.302 39.336 38.000 0.057 0.000 1.390 378 I HN -0.110 nan 8.210 nan 0.000 0.475 379 P HA 0.164 nan 4.420 nan 0.000 0.274 379 P C -2.333 174.672 177.300 -0.491 0.000 1.256 379 P CA -1.599 61.165 63.100 -0.560 0.000 0.795 379 P CB 0.007 31.166 31.700 -0.901 0.000 1.038 380 P HA 0.000 nan 4.420 nan 0.000 0.259 380 P C 0.256 177.508 177.300 -0.079 0.000 1.480 380 P CA 0.863 63.879 63.100 -0.141 0.000 0.842 380 P CB -0.936 30.731 31.700 -0.056 0.000 1.513 381 H N -3.485 115.507 119.070 -0.128 0.000 3.266 381 H HA 0.514 5.072 4.556 0.004 0.000 0.246 381 H C 1.445 176.741 175.328 -0.054 0.000 0.998 381 H CA 0.413 56.412 56.048 -0.082 0.000 1.152 381 H CB -0.420 29.300 29.762 -0.071 0.000 1.466 381 H HN -0.036 nan 8.280 nan 0.000 0.481 382 A N 1.436 124.083 122.820 -0.289 0.000 2.308 382 A HA 0.226 4.548 4.320 0.004 0.000 0.217 382 A C 1.115 178.682 177.584 -0.029 0.000 1.216 382 A CA -0.326 51.679 52.037 -0.053 0.000 0.864 382 A CB -0.297 18.713 19.000 0.016 0.000 0.902 382 A HN 0.533 nan 8.150 nan 0.000 0.499 383 R N 0.000 120.456 120.500 -0.073 0.000 2.786 383 R HA 0.000 4.342 4.340 0.004 0.000 0.208 383 R CA 0.000 56.083 56.100 -0.029 0.000 0.921 383 R CB 0.000 30.270 30.300 -0.049 0.000 0.687 383 R HN 0.000 nan 8.270 nan 0.000 0.535