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 3fud_1_A DATA FIRST_RESID 4 DATA SEQUENCE VDTCSLASPA SVCRTKHLHL RCSVDFTRRT LTGTAALTVQ SQEDNLRSLV DATA SEQUENCE LDTKDLTIEK VVINGQEVKY ALGERQSYKG SPMEISLPIA LSKNQEIVIE DATA SEQUENCE ISFETSPKSS ALQWLTPEQT SGKEHPYLFS QCQAIHCRAI LPCQDTPSVK DATA SEQUENCE LTYTAEVSVP KELVALMSAI RDGETPDPED PSRKIYKFIQ KVPIPCYLIA DATA SEQUENCE LVVGALESRQ IGPRTLVWSE KEQVEKSAYE FSETESMLKI AEDLGGPYVW DATA SEQUENCE GQYDLLVLPP SFPYGGMENP CLTFVTPTLL AGDKSLSNVI AHEISHSWTG DATA SEQUENCE NLVTNKTWDH FWLNEGHTVY LERHICGRLF GEKFRHFNAL GGWGELQNSV DATA SEQUENCE KTFGETHPFT KLVVDLTDID PDVAYSSVPY EKGFALLFYL EQLLGGPEIF DATA SEQUENCE LGFLKAYVEK FSYKSITTDD WKDFLYSYFK DKVDVLNQVD WNAWLYSPGL DATA SEQUENCE PPIKPNYDMT LTNACIALSQ RWITAKEDDL NSFNATDLKD LSSHQLNEFL DATA SEQUENCE AQTLQRAPLP LGHIKRMQEV YNFNAINNSE IRFRWLRLCI QSKWEDAIPL DATA SEQUENCE ALKMATEQGR MKFTRPLFKD LAAFDKSHDQ AVRTYQEHKA SMHPVTAMLV DATA SEQUENCE GKDLKV 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 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.121 176.094 0.045 0.000 1.182 4 V CA 0.000 62.322 62.300 0.036 0.000 1.235 4 V CB 0.000 31.842 31.823 0.031 0.000 1.184 5 D N 2.406 122.828 120.400 0.036 0.000 2.428 5 D HA 0.388 4.995 4.640 -0.055 0.000 0.221 5 D C 1.395 177.732 176.300 0.061 0.000 1.123 5 D CA 0.529 54.555 54.000 0.044 0.000 0.869 5 D CB 1.837 42.651 40.800 0.023 0.000 1.032 5 D HN 1.027 nan 8.370 nan 0.000 0.506 6 T N -0.241 114.358 114.554 0.075 0.000 3.163 6 T HA -0.072 4.245 4.350 -0.055 0.000 0.260 6 T C 1.664 176.423 174.700 0.097 0.000 1.156 6 T CA 0.216 62.361 62.100 0.076 0.000 1.072 6 T CB -0.424 68.490 68.868 0.076 0.000 0.937 6 T HN 0.404 nan 8.240 nan 0.000 0.528 7 C N 1.407 120.785 119.300 0.130 0.000 2.697 7 C HA 0.513 4.940 4.460 -0.055 0.000 0.267 7 C C 1.277 176.330 174.990 0.105 0.000 1.278 7 C CA -0.616 58.496 59.018 0.157 0.000 1.708 7 C CB -1.264 26.621 27.740 0.242 0.000 1.860 7 C HN 0.616 nan 8.230 nan 0.000 0.589 8 S N -0.288 115.457 115.700 0.074 0.000 2.513 8 S HA 0.648 5.085 4.470 -0.055 0.000 0.299 8 S C 0.130 174.741 174.600 0.019 0.000 1.087 8 S CA -0.543 57.685 58.200 0.047 0.000 1.012 8 S CB 0.764 63.996 63.200 0.054 0.000 1.044 8 S HN 0.387 nan 8.310 nan 0.000 0.485 9 L N 2.893 124.117 121.223 0.001 0.000 2.640 9 L HA 0.429 4.736 4.340 -0.055 0.000 0.230 9 L C 1.162 178.031 176.870 -0.001 0.000 1.123 9 L CA -0.217 54.619 54.840 -0.007 0.000 0.900 9 L CB -0.333 41.713 42.059 -0.022 0.000 1.146 9 L HN 0.660 nan 8.230 nan 0.000 0.484 10 A N -0.013 122.809 122.820 0.003 0.000 2.313 10 A HA 0.441 4.728 4.320 -0.055 0.000 0.261 10 A C 0.576 178.164 177.584 0.006 0.000 1.090 10 A CA -0.225 51.813 52.037 0.003 0.000 0.807 10 A CB 0.310 19.311 19.000 0.001 0.000 1.055 10 A HN 0.175 nan 8.150 nan 0.000 0.492 11 S N 2.529 118.233 115.700 0.006 0.000 2.552 11 S HA 0.268 4.706 4.470 -0.055 0.000 0.289 11 S C -2.054 172.551 174.600 0.008 0.000 1.304 11 S CA -0.463 57.742 58.200 0.008 0.000 1.063 11 S CB -0.181 63.024 63.200 0.008 0.000 0.848 11 S HN 0.626 nan 8.310 nan 0.000 0.499 12 P HA 0.174 nan 4.420 nan 0.000 0.272 12 P C 0.355 177.660 177.300 0.007 0.000 1.240 12 P CA -0.384 62.721 63.100 0.009 0.000 0.791 12 P CB 0.495 32.201 31.700 0.010 0.000 0.978 13 A N 1.291 124.114 122.820 0.005 0.000 2.125 13 A HA -0.144 4.143 4.320 -0.055 0.000 0.219 13 A C 2.025 179.613 177.584 0.006 0.000 1.156 13 A CA 1.905 53.945 52.037 0.005 0.000 0.671 13 A CB -1.559 17.442 19.000 0.001 0.000 0.794 13 A HN 0.639 nan 8.150 nan 0.000 0.459 14 S N -1.262 114.442 115.700 0.007 0.000 2.522 14 S HA 0.041 4.479 4.470 -0.055 0.000 0.227 14 S C 1.440 176.045 174.600 0.008 0.000 0.986 14 S CA 1.017 59.222 58.200 0.007 0.000 0.929 14 S CB -0.110 63.095 63.200 0.008 0.000 0.769 14 S HN 0.216 nan 8.310 nan 0.000 0.529 15 V N 0.961 120.880 119.914 0.008 0.000 2.521 15 V HA 0.243 4.330 4.120 -0.055 0.000 0.239 15 V C 1.150 177.249 176.094 0.008 0.000 1.053 15 V CA 0.798 63.103 62.300 0.008 0.000 1.073 15 V CB 0.151 31.980 31.823 0.009 0.000 0.746 15 V HN 0.902 nan 8.190 nan 0.000 0.476 16 C N -0.292 119.013 119.300 0.008 0.000 3.239 16 C HA 0.786 5.214 4.460 -0.055 0.000 0.317 16 C C -0.898 174.098 174.990 0.009 0.000 1.310 16 C CA -1.272 57.751 59.018 0.009 0.000 1.371 16 C CB 1.610 29.356 27.740 0.010 0.000 1.714 16 C HN 0.432 nan 8.230 nan 0.000 0.473 17 R N 0.940 121.447 120.500 0.011 0.000 2.575 17 R HA 0.633 4.940 4.340 -0.055 0.000 0.293 17 R C -0.836 175.475 176.300 0.018 0.000 0.983 17 R CA -0.332 55.776 56.100 0.012 0.000 0.887 17 R CB 2.245 32.552 30.300 0.012 0.000 1.184 17 R HN 0.846 nan 8.270 nan 0.000 0.445 18 T N 3.767 118.332 114.554 0.017 0.000 2.779 18 T HA 0.090 4.407 4.350 -0.055 0.000 0.296 18 T C 1.007 175.731 174.700 0.039 0.000 0.938 18 T CA -0.366 61.749 62.100 0.026 0.000 1.119 18 T CB 0.771 69.646 68.868 0.012 0.000 0.891 18 T HN 0.259 nan 8.240 nan 0.000 0.526 19 K N 1.745 122.182 120.400 0.061 0.000 2.242 19 K HA 0.127 4.414 4.320 -0.055 0.000 0.200 19 K C 0.579 177.271 176.600 0.154 0.000 1.050 19 K CA 0.737 57.073 56.287 0.082 0.000 0.981 19 K CB 0.121 32.663 32.500 0.069 0.000 0.795 19 K HN 0.760 nan 8.250 nan 0.000 0.477 20 H N -1.320 117.776 119.070 0.043 0.000 3.079 20 H HA 0.470 4.994 4.556 -0.052 0.000 0.356 20 H C -2.039 173.340 175.328 0.085 0.000 1.221 20 H CA -0.977 55.114 56.048 0.073 0.000 1.185 20 H CB 1.367 31.169 29.762 0.066 0.000 1.882 20 H HN -0.084 nan 8.280 nan 0.000 0.543 21 L N 4.027 125.010 121.223 -0.400 0.000 2.381 21 L HA 0.381 4.688 4.340 -0.055 0.000 0.274 21 L C -1.568 175.187 176.870 -0.192 0.000 0.988 21 L CA -0.373 54.355 54.840 -0.186 0.000 0.824 21 L CB 1.362 43.325 42.059 -0.160 0.000 1.263 21 L HN 0.810 nan 8.230 nan 0.000 0.410 22 H N 5.727 124.813 119.070 0.027 0.000 2.541 22 H HA 0.398 4.922 4.556 -0.053 0.000 0.316 22 H C -1.561 173.825 175.328 0.096 0.000 1.043 22 H CA -0.715 55.403 56.048 0.117 0.000 1.232 22 H CB 1.725 31.607 29.762 0.201 0.000 1.406 22 H HN 0.677 nan 8.280 nan 0.000 0.469 23 L N 6.338 127.351 121.223 -0.350 0.000 2.272 23 L HA 0.381 4.688 4.340 -0.055 0.000 0.289 23 L C -0.523 176.165 176.870 -0.304 0.000 1.032 23 L CA -0.392 54.326 54.840 -0.203 0.000 0.810 23 L CB 0.968 42.963 42.059 -0.106 0.000 1.205 23 L HN 0.621 nan 8.230 nan 0.000 0.422 24 R N 5.601 126.027 120.500 -0.123 0.000 2.422 24 R HA 0.669 4.976 4.340 -0.055 0.000 0.307 24 R C -1.406 174.884 176.300 -0.017 0.000 1.004 24 R CA -0.408 55.664 56.100 -0.046 0.000 0.882 24 R CB 0.659 30.994 30.300 0.058 0.000 1.164 24 R HN 0.941 nan 8.270 nan 0.000 0.489 25 C N 0.180 119.476 119.300 -0.006 0.000 3.171 25 C HA 0.769 5.196 4.460 -0.055 0.000 0.308 25 C C -0.543 174.445 174.990 -0.003 0.000 1.334 25 C CA -0.932 58.063 59.018 -0.038 0.000 1.473 25 C CB 1.786 29.506 27.740 -0.035 0.000 1.866 25 C HN 0.672 nan 8.230 nan 0.000 0.465 26 S N 0.244 115.928 115.700 -0.026 0.000 2.482 26 S HA 0.723 5.160 4.470 -0.055 0.000 0.303 26 S C -0.819 173.785 174.600 0.007 0.000 1.091 26 S CA -0.342 57.862 58.200 0.008 0.000 1.057 26 S CB 1.196 64.396 63.200 0.000 0.000 1.031 26 S HN 0.914 nan 8.310 nan 0.000 0.485 27 V N 4.783 124.716 119.914 0.031 0.000 2.368 27 V HA 0.312 4.399 4.120 -0.055 0.000 0.266 27 V C -0.059 176.036 176.094 0.002 0.000 1.045 27 V CA -0.633 61.666 62.300 -0.002 0.000 0.899 27 V CB 1.096 32.867 31.823 -0.087 0.000 1.006 27 V HN 0.804 nan 8.190 nan 0.000 0.470 28 D N 3.991 124.380 120.400 -0.019 0.000 2.467 28 D HA 0.288 4.895 4.640 -0.055 0.000 0.220 28 D C 0.612 176.813 176.300 -0.165 0.000 1.103 28 D CA -0.370 53.600 54.000 -0.049 0.000 0.886 28 D CB 0.815 41.567 40.800 -0.080 0.000 1.025 28 D HN 0.356 nan 8.370 nan 0.000 0.514 29 F N 0.933 120.930 119.950 0.079 0.000 2.234 29 F HA -0.142 4.350 4.527 -0.058 0.000 0.299 29 F C 2.732 178.474 175.800 -0.096 0.000 1.087 29 F CA 1.379 59.413 58.000 0.056 0.000 1.340 29 F CB -0.321 38.788 39.000 0.181 0.000 1.031 29 F HN 0.393 nan 8.300 nan 0.000 0.500 30 T N -1.812 112.793 114.554 0.085 0.000 2.867 30 T HA -0.120 4.198 4.350 -0.055 0.000 0.268 30 T C 1.851 176.487 174.700 -0.106 0.000 1.057 30 T CA 0.992 63.095 62.100 0.005 0.000 1.136 30 T CB -0.253 68.627 68.868 0.019 0.000 0.874 30 T HN 0.262 nan 8.240 nan 0.000 0.466 31 R N 0.328 120.716 120.500 -0.186 0.000 2.334 31 R HA 0.381 4.688 4.340 -0.055 0.000 0.212 31 R C 0.300 176.312 176.300 -0.479 0.000 0.897 31 R CA -0.327 55.621 56.100 -0.254 0.000 1.056 31 R CB 0.209 30.400 30.300 -0.181 0.000 1.046 31 R HN 0.263 nan 8.270 nan 0.000 0.513 32 R N 1.266 121.260 120.500 -0.844 0.000 3.336 32 R HA -0.138 4.169 4.340 -0.055 0.000 0.260 32 R C -0.704 174.866 176.300 -1.217 0.000 1.032 32 R CA 1.133 56.095 56.100 -1.897 0.000 0.693 32 R CB -2.304 27.042 30.300 -1.589 0.000 1.134 32 R HN 0.382 nan 8.270 nan 0.000 0.433 33 T N -2.559 111.619 114.554 -0.627 0.000 2.907 33 T HA 0.677 4.994 4.350 -0.055 0.000 0.292 33 T C -0.214 174.538 174.700 0.086 0.000 1.043 33 T CA -1.110 60.916 62.100 -0.124 0.000 1.003 33 T CB 2.541 71.336 68.868 -0.123 0.000 1.084 33 T HN 0.209 nan 8.240 nan 0.000 0.483 34 L N 1.844 123.153 121.223 0.143 0.000 2.296 34 L HA 0.699 5.006 4.340 -0.055 0.000 0.286 34 L C -0.733 176.080 176.870 -0.095 0.000 1.023 34 L CA -0.166 54.715 54.840 0.069 0.000 0.812 34 L CB 1.585 43.721 42.059 0.128 0.000 1.223 34 L HN 0.930 nan 8.230 nan 0.000 0.421 35 T N 3.815 118.259 114.554 -0.183 0.000 2.841 35 T HA 0.878 5.195 4.350 -0.055 0.000 0.283 35 T C -0.013 174.449 174.700 -0.397 0.000 1.000 35 T CA -0.070 61.834 62.100 -0.325 0.000 0.977 35 T CB 1.737 70.493 68.868 -0.186 0.000 0.979 35 T HN 0.982 nan 8.240 nan 0.000 0.446 36 G N 1.738 110.156 108.800 -0.637 0.000 2.455 36 G HA2 0.464 4.391 3.960 -0.055 0.000 0.223 36 G HA3 0.464 4.391 3.960 -0.055 0.000 0.223 36 G C -1.053 173.600 174.900 -0.412 0.000 1.226 36 G CA -0.162 44.689 45.100 -0.416 0.000 0.948 36 G HN 0.973 nan 8.290 nan 0.000 0.478 37 T N -1.962 112.537 114.554 -0.090 0.000 2.861 37 T HA 0.799 5.116 4.350 -0.055 0.000 0.287 37 T C -0.329 174.537 174.700 0.277 0.000 1.003 37 T CA 0.283 62.459 62.100 0.127 0.000 0.977 37 T CB 1.907 70.830 68.868 0.091 0.000 0.996 37 T HN 2.007 nan 8.240 nan 0.000 0.448 38 A N 2.151 125.174 122.820 0.339 0.000 2.277 38 A HA 0.779 5.066 4.320 -0.055 0.000 0.318 38 A C 0.389 178.035 177.584 0.103 0.000 1.339 38 A CA -0.885 51.247 52.037 0.159 0.000 0.875 38 A CB -0.108 18.889 19.000 -0.006 0.000 1.158 38 A HN 1.378 nan 8.150 nan 0.000 0.514 39 A N 3.918 126.814 122.820 0.126 0.000 2.366 39 A HA 0.595 4.882 4.320 -0.055 0.000 0.322 39 A C -0.241 177.412 177.584 0.115 0.000 1.397 39 A CA -0.270 51.845 52.037 0.130 0.000 0.984 39 A CB -0.301 18.810 19.000 0.184 0.000 1.149 39 A HN 0.800 nan 8.150 nan 0.000 0.540 40 L N 2.773 124.037 121.223 0.068 0.000 2.265 40 L HA 0.291 4.598 4.340 -0.055 0.000 0.288 40 L C 0.211 177.126 176.870 0.074 0.000 1.058 40 L CA -0.285 54.589 54.840 0.056 0.000 0.809 40 L CB 1.277 43.344 42.059 0.014 0.000 1.179 40 L HN 0.547 nan 8.230 nan 0.000 0.429 41 T N 3.362 117.981 114.554 0.108 0.000 2.723 41 T HA 0.323 4.640 4.350 -0.055 0.000 0.297 41 T C 0.099 174.838 174.700 0.064 0.000 0.925 41 T CA -0.257 61.898 62.100 0.092 0.000 1.030 41 T CB 0.725 69.666 68.868 0.122 0.000 0.905 41 T HN 0.198 nan 8.240 nan 0.000 0.502 42 V N 4.543 124.482 119.914 0.042 0.000 2.459 42 V HA 0.405 4.492 4.120 -0.055 0.000 0.295 42 V C 0.091 176.199 176.094 0.023 0.000 1.029 42 V CA -0.930 61.388 62.300 0.029 0.000 0.874 42 V CB 1.786 33.623 31.823 0.022 0.000 0.985 42 V HN 0.767 nan 8.190 nan 0.000 0.438 43 Q N 2.761 122.573 119.800 0.019 0.000 2.314 43 Q HA 0.406 4.713 4.340 -0.055 0.000 0.259 43 Q C -0.033 175.974 176.000 0.011 0.000 0.951 43 Q CA -0.208 55.602 55.803 0.013 0.000 0.909 43 Q CB 1.490 30.234 28.738 0.010 0.000 1.236 43 Q HN 0.808 nan 8.270 nan 0.000 0.444 44 S N 2.845 118.551 115.700 0.009 0.000 2.549 44 S HA 0.027 4.464 4.470 -0.055 0.000 0.283 44 S C 0.487 175.090 174.600 0.006 0.000 1.320 44 S CA -0.042 58.162 58.200 0.008 0.000 1.058 44 S CB 0.653 63.858 63.200 0.008 0.000 0.882 44 S HN 0.728 nan 8.310 nan 0.000 0.498 45 Q N 2.320 122.124 119.800 0.006 0.000 2.247 45 Q HA 0.346 4.653 4.340 -0.055 0.000 0.211 45 Q C -0.253 175.750 176.000 0.005 0.000 0.861 45 Q CA 0.355 56.161 55.803 0.005 0.000 0.949 45 Q CB 0.494 29.235 28.738 0.006 0.000 1.115 45 Q HN 0.718 nan 8.270 nan 0.000 0.507 46 E N 0.470 120.673 120.200 0.006 0.000 2.288 46 E HA 0.222 4.539 4.350 -0.055 0.000 0.268 46 E C -1.385 175.218 176.600 0.005 0.000 0.885 46 E CA -0.657 55.746 56.400 0.006 0.000 0.767 46 E CB 1.692 31.396 29.700 0.007 0.000 1.220 46 E HN -0.094 nan 8.360 nan 0.000 0.427 47 D N 0.964 121.367 120.400 0.005 0.000 2.414 47 D HA 0.006 4.613 4.640 -0.055 0.000 0.242 47 D C -0.008 176.295 176.300 0.005 0.000 1.129 47 D CA 0.654 54.656 54.000 0.004 0.000 0.885 47 D CB 0.376 41.178 40.800 0.004 0.000 1.198 47 D HN 0.464 nan 8.370 nan 0.000 0.437 48 N N 1.557 120.260 118.700 0.005 0.000 2.725 48 N HA -0.218 4.489 4.740 -0.055 0.000 0.251 48 N C -1.329 174.185 175.510 0.007 0.000 1.031 48 N CA 0.160 53.213 53.050 0.006 0.000 0.720 48 N CB -1.133 37.357 38.487 0.005 0.000 0.930 48 N HN 0.383 nan 8.380 nan 0.000 0.543 49 L N 0.521 121.749 121.223 0.008 0.000 2.319 49 L HA 0.357 4.664 4.340 -0.055 0.000 0.280 49 L C 1.289 178.166 176.870 0.011 0.000 1.099 49 L CA 0.447 55.293 54.840 0.010 0.000 0.828 49 L CB 0.706 42.771 42.059 0.010 0.000 1.150 49 L HN 0.276 nan 8.230 nan 0.000 0.442 50 R N 1.722 122.229 120.500 0.012 0.000 2.453 50 R HA 0.281 4.588 4.340 -0.055 0.000 0.233 50 R C -0.344 175.966 176.300 0.018 0.000 0.895 50 R CA 0.472 56.580 56.100 0.014 0.000 1.028 50 R CB 0.517 30.825 30.300 0.012 0.000 1.255 50 R HN 0.788 nan 8.270 nan 0.000 0.571 51 S N 0.662 116.373 115.700 0.018 0.000 2.607 51 S HA 0.719 5.157 4.470 -0.055 0.000 0.273 51 S C -1.211 173.400 174.600 0.020 0.000 1.148 51 S CA -0.986 57.227 58.200 0.022 0.000 0.833 51 S CB 2.261 65.474 63.200 0.021 0.000 1.130 51 S HN 0.046 nan 8.310 nan 0.000 0.470 52 L N -1.460 119.777 121.223 0.023 0.000 2.671 52 L HA 0.898 5.205 4.340 -0.055 0.000 0.259 52 L C -1.644 175.238 176.870 0.020 0.000 1.021 52 L CA -0.977 53.874 54.840 0.018 0.000 0.871 52 L CB 0.517 42.585 42.059 0.015 0.000 1.472 52 L HN 0.633 nan 8.230 nan 0.000 0.410 53 V N 1.984 121.907 119.914 0.014 0.000 2.540 53 V HA 0.618 4.705 4.120 -0.055 0.000 0.302 53 V C 0.135 176.231 176.094 0.002 0.000 1.035 53 V CA -0.464 61.843 62.300 0.012 0.000 0.873 53 V CB 1.881 33.710 31.823 0.011 0.000 0.992 53 V HN 0.669 nan 8.190 nan 0.000 0.428 54 L N 2.630 123.850 121.223 -0.004 0.000 2.330 54 L HA 0.598 4.905 4.340 -0.055 0.000 0.271 54 L C -0.181 176.675 176.870 -0.024 0.000 1.013 54 L CA -0.801 54.026 54.840 -0.021 0.000 0.816 54 L CB 1.861 43.897 42.059 -0.039 0.000 1.287 54 L HN 0.564 nan 8.230 nan 0.000 0.435 55 D N 1.175 121.558 120.400 -0.030 0.000 2.372 55 D HA 0.311 4.918 4.640 -0.055 0.000 0.243 55 D C -0.045 176.224 176.300 -0.053 0.000 1.121 55 D CA 0.375 54.355 54.000 -0.033 0.000 0.898 55 D CB 1.742 42.527 40.800 -0.025 0.000 1.202 55 D HN 0.616 nan 8.370 nan 0.000 0.428 56 T N -1.377 113.150 114.554 -0.045 0.000 2.864 56 T HA 0.568 4.885 4.350 -0.055 0.000 0.299 56 T C -0.774 173.907 174.700 -0.031 0.000 1.166 56 T CA -1.052 61.017 62.100 -0.052 0.000 1.007 56 T CB 2.745 71.587 68.868 -0.043 0.000 1.219 56 T HN 0.294 nan 8.240 nan 0.000 0.506 57 K N 1.000 121.387 120.400 -0.021 0.000 2.619 57 K HA 0.323 4.611 4.320 -0.055 0.000 0.251 57 K C -1.169 175.442 176.600 0.019 0.000 0.987 57 K CA -0.437 55.851 56.287 0.002 0.000 0.844 57 K CB 0.888 33.396 32.500 0.012 0.000 1.237 57 K HN 0.822 nan 8.250 nan 0.000 0.447 58 D N 2.501 122.915 120.400 0.023 0.000 2.723 58 D HA -0.199 4.408 4.640 -0.055 0.000 0.236 58 D C -0.509 175.818 176.300 0.046 0.000 1.138 58 D CA 1.046 55.066 54.000 0.033 0.000 0.676 58 D CB -0.748 40.074 40.800 0.037 0.000 1.069 58 D HN 0.435 nan 8.370 nan 0.000 0.430 59 L N -0.152 121.098 121.223 0.045 0.000 2.331 59 L HA 0.441 4.748 4.340 -0.055 0.000 0.275 59 L C 0.833 177.750 176.870 0.078 0.000 1.022 59 L CA -0.515 54.370 54.840 0.075 0.000 0.812 59 L CB 1.871 43.959 42.059 0.048 0.000 1.257 59 L HN -0.211 nan 8.230 nan 0.000 0.435 60 T N 3.345 117.959 114.554 0.100 0.000 2.758 60 T HA 0.474 4.791 4.350 -0.055 0.000 0.285 60 T C -0.075 174.684 174.700 0.099 0.000 0.981 60 T CA -0.405 61.745 62.100 0.083 0.000 0.965 60 T CB 0.930 69.832 68.868 0.056 0.000 0.927 60 T HN 0.154 nan 8.240 nan 0.000 0.448 61 I N 3.379 124.000 120.570 0.085 0.000 2.325 61 I HA 0.251 4.389 4.170 -0.055 0.000 0.291 61 I C 1.409 177.558 176.117 0.053 0.000 1.019 61 I CA -0.338 60.977 61.300 0.024 0.000 1.302 61 I CB 1.213 39.131 38.000 -0.136 0.000 1.401 61 I HN 0.820 nan 8.210 nan 0.000 0.485 62 E N 7.023 127.238 120.200 0.024 0.000 2.030 62 E HA -0.012 4.305 4.350 -0.055 0.000 0.189 62 E C 0.118 176.759 176.600 0.069 0.000 0.974 62 E CA 0.892 57.320 56.400 0.047 0.000 0.807 62 E CB 0.591 30.300 29.700 0.015 0.000 0.771 62 E HN 0.697 nan 8.360 nan 0.000 0.451 63 K N -1.076 119.315 120.400 -0.014 0.000 2.579 63 K HA 0.427 4.714 4.320 -0.055 0.000 0.284 63 K C -1.572 174.956 176.600 -0.120 0.000 0.990 63 K CA -0.883 55.404 56.287 -0.000 0.000 0.880 63 K CB 2.070 34.608 32.500 0.063 0.000 1.488 63 K HN -0.078 nan 8.250 nan 0.000 0.425 64 V N 1.584 121.447 119.914 -0.085 0.000 2.444 64 V HA 0.393 4.480 4.120 -0.055 0.000 0.294 64 V C -0.906 175.203 176.094 0.025 0.000 1.022 64 V CA -0.789 61.470 62.300 -0.068 0.000 0.850 64 V CB 1.574 33.334 31.823 -0.104 0.000 0.992 64 V HN 0.565 nan 8.190 nan 0.000 0.426 65 V N 6.772 126.698 119.914 0.021 0.000 2.409 65 V HA 0.580 4.667 4.120 -0.055 0.000 0.291 65 V C -0.379 175.734 176.094 0.032 0.000 1.020 65 V CA -0.363 61.957 62.300 0.033 0.000 0.848 65 V CB 1.804 33.646 31.823 0.032 0.000 0.990 65 V HN 0.717 nan 8.190 nan 0.000 0.430 66 I N 4.396 124.986 120.570 0.033 0.000 2.498 66 I HA 0.495 4.632 4.170 -0.055 0.000 0.290 66 I C -0.019 176.114 176.117 0.026 0.000 1.032 66 I CA -0.689 60.629 61.300 0.029 0.000 1.073 66 I CB 2.037 40.054 38.000 0.030 0.000 1.251 66 I HN 0.624 nan 8.210 nan 0.000 0.426 67 N N 4.731 123.444 118.700 0.022 0.000 2.725 67 N HA -0.197 4.510 4.740 -0.055 0.000 0.251 67 N C 0.897 176.418 175.510 0.018 0.000 1.031 67 N CA 1.251 54.311 53.050 0.017 0.000 0.720 67 N CB -1.064 37.432 38.487 0.015 0.000 0.930 67 N HN 1.207 nan 8.380 nan 0.000 0.543 68 G N -1.324 107.488 108.800 0.020 0.000 2.166 68 G HA2 -0.334 3.593 3.960 -0.055 0.000 0.260 68 G HA3 -0.334 3.593 3.960 -0.055 0.000 0.260 68 G C -0.221 174.692 174.900 0.022 0.000 0.986 68 G CA 0.831 45.942 45.100 0.019 0.000 0.683 68 G HN 0.541 nan 8.290 nan 0.000 0.527 69 Q N -0.011 119.804 119.800 0.025 0.000 2.372 69 Q HA 0.435 4.742 4.340 -0.055 0.000 0.273 69 Q C -0.205 175.818 176.000 0.038 0.000 1.078 69 Q CA -0.729 55.091 55.803 0.029 0.000 0.806 69 Q CB 1.618 30.371 28.738 0.026 0.000 1.332 69 Q HN 0.593 nan 8.270 nan 0.000 0.435 70 E N 1.079 121.306 120.200 0.045 0.000 2.414 70 E HA 0.245 4.562 4.350 -0.055 0.000 0.263 70 E C 0.066 176.709 176.600 0.072 0.000 1.000 70 E CA -0.131 56.308 56.400 0.065 0.000 0.914 70 E CB 0.861 30.605 29.700 0.073 0.000 0.948 70 E HN 0.400 nan 8.360 nan 0.000 0.444 71 V N -0.182 119.791 119.914 0.099 0.000 3.046 71 V HA 0.497 4.584 4.120 -0.055 0.000 0.316 71 V C -0.421 175.766 176.094 0.156 0.000 1.104 71 V CA -1.320 61.040 62.300 0.100 0.000 1.006 71 V CB 1.730 33.603 31.823 0.083 0.000 1.058 71 V HN 0.424 nan 8.190 nan 0.000 0.440 72 K N 2.099 122.560 120.400 0.102 0.000 2.326 72 K HA 0.548 4.835 4.320 -0.055 0.000 0.275 72 K C -0.779 175.912 176.600 0.152 0.000 1.018 72 K CA 0.264 56.591 56.287 0.065 0.000 0.962 72 K CB 0.537 33.035 32.500 -0.003 0.000 0.953 72 K HN 0.876 nan 8.250 nan 0.000 0.475 73 Y N -1.241 119.065 120.300 0.010 0.000 2.625 73 Y HA 0.781 5.299 4.550 -0.054 0.000 0.338 73 Y C -1.388 174.516 175.900 0.007 0.000 1.123 73 Y CA -1.578 56.528 58.100 0.009 0.000 1.046 73 Y CB 1.370 39.838 38.460 0.013 0.000 1.299 73 Y HN 0.484 nan 8.280 nan 0.000 0.464 74 A N 2.365 125.238 122.820 0.088 0.000 2.486 74 A HA 0.721 5.008 4.320 -0.055 0.000 0.300 74 A C -2.044 175.608 177.584 0.113 0.000 1.048 74 A CA -0.885 51.153 52.037 0.001 0.000 0.696 74 A CB 1.415 20.394 19.000 -0.036 0.000 1.278 74 A HN 0.821 nan 8.150 nan 0.000 0.405 75 L N 2.502 123.784 121.223 0.097 0.000 2.264 75 L HA 0.536 4.843 4.340 -0.055 0.000 0.289 75 L C 1.182 178.073 176.870 0.035 0.000 1.044 75 L CA -0.372 54.518 54.840 0.083 0.000 0.807 75 L CB 1.471 43.588 42.059 0.096 0.000 1.192 75 L HN 0.924 nan 8.230 nan 0.000 0.425 76 G N 1.996 110.811 108.800 0.024 0.000 2.634 76 G HA2 0.129 4.056 3.960 -0.055 0.000 0.255 76 G HA3 0.129 4.056 3.960 -0.055 0.000 0.255 76 G C -0.245 174.657 174.900 0.002 0.000 1.205 76 G CA -0.431 44.673 45.100 0.007 0.000 0.884 76 G HN 0.669 nan 8.290 nan 0.000 0.549 77 E N -0.762 119.435 120.200 -0.005 0.000 2.436 77 E HA 0.080 4.397 4.350 -0.055 0.000 0.262 77 E C 0.808 177.398 176.600 -0.017 0.000 1.063 77 E CA -0.257 56.137 56.400 -0.009 0.000 0.944 77 E CB 0.499 30.192 29.700 -0.011 0.000 0.950 77 E HN 0.420 nan 8.360 nan 0.000 0.444 78 R N 2.013 122.502 120.500 -0.018 0.000 2.543 78 R HA 0.015 4.322 4.340 -0.055 0.000 0.277 78 R C -0.412 175.856 176.300 -0.053 0.000 1.074 78 R CA 0.264 56.345 56.100 -0.031 0.000 1.076 78 R CB 0.518 30.805 30.300 -0.021 0.000 0.993 78 R HN 0.559 nan 8.270 nan 0.000 0.459 79 Q N 3.023 122.769 119.800 -0.090 0.000 2.788 79 Q HA 0.135 4.442 4.340 -0.055 0.000 0.285 79 Q C -0.258 175.605 176.000 -0.229 0.000 1.063 79 Q CA -0.279 55.441 55.803 -0.138 0.000 0.958 79 Q CB 1.288 29.938 28.738 -0.146 0.000 1.211 79 Q HN 0.969 nan 8.270 nan 0.000 0.478 80 S N 0.548 116.161 115.700 -0.146 0.000 3.736 80 S HA -0.349 4.088 4.470 -0.055 0.000 0.627 80 S C 0.924 175.441 174.600 -0.138 0.000 2.426 80 S CA 1.887 60.017 58.200 -0.118 0.000 4.022 80 S CB -1.037 62.087 63.200 -0.126 0.000 0.237 80 S HN 0.830 nan 8.310 nan 0.000 0.967 81 Y N 0.926 121.225 120.300 -0.001 0.000 2.569 81 Y HA 0.268 4.785 4.550 -0.055 0.000 0.293 81 Y C 1.933 177.807 175.900 -0.044 0.000 1.144 81 Y CA 1.244 59.335 58.100 -0.016 0.000 1.321 81 Y CB -0.488 37.959 38.460 -0.022 0.000 0.982 81 Y HN 0.383 nan 8.280 nan 0.000 0.558 82 K N 0.874 120.967 120.400 -0.511 0.000 2.366 82 K HA 0.232 4.519 4.320 -0.055 0.000 0.198 82 K C 1.349 177.871 176.600 -0.130 0.000 1.044 82 K CA 0.536 56.660 56.287 -0.273 0.000 0.973 82 K CB -0.199 32.096 32.500 -0.342 0.000 0.767 82 K HN 0.607 nan 8.250 nan 0.000 0.475 83 G N 0.753 109.486 108.800 -0.113 0.000 2.542 83 G HA2 -0.228 3.699 3.960 -0.055 0.000 0.235 83 G HA3 -0.228 3.699 3.960 -0.055 0.000 0.235 83 G C -0.757 174.109 174.900 -0.057 0.000 1.286 83 G CA -0.428 44.637 45.100 -0.057 0.000 0.904 83 G HN 0.174 nan 8.290 nan 0.000 0.577 84 S N 2.830 118.510 115.700 -0.032 0.000 2.519 84 S HA 0.701 5.138 4.470 -0.055 0.000 0.309 84 S C -2.587 172.006 174.600 -0.013 0.000 1.100 84 S CA -0.679 57.509 58.200 -0.020 0.000 1.059 84 S CB 2.697 65.896 63.200 -0.002 0.000 1.008 84 S HN 0.764 nan 8.310 nan 0.000 0.478 85 P HA 0.144 nan 4.420 nan 0.000 0.271 85 P C -0.991 176.320 177.300 0.018 0.000 1.216 85 P CA -0.297 62.802 63.100 -0.002 0.000 0.771 85 P CB 0.520 32.218 31.700 -0.004 0.000 0.864 86 M N 2.814 122.427 119.600 0.022 0.000 2.078 86 M HA 0.254 4.701 4.480 -0.055 0.000 0.320 86 M C -0.248 176.085 176.300 0.056 0.000 0.969 86 M CA -0.618 54.714 55.300 0.054 0.000 0.929 86 M CB 1.004 33.623 32.600 0.032 0.000 1.504 86 M HN 0.298 nan 8.290 nan 0.000 0.419 87 E N 5.307 125.552 120.200 0.076 0.000 2.167 87 E HA 0.414 4.731 4.350 -0.055 0.000 0.284 87 E C -1.482 175.178 176.600 0.101 0.000 1.016 87 E CA -0.403 56.036 56.400 0.065 0.000 0.817 87 E CB 0.954 30.681 29.700 0.045 0.000 1.080 87 E HN 0.724 nan 8.360 nan 0.000 0.397 88 I N 3.358 123.976 120.570 0.079 0.000 2.377 88 I HA 0.169 4.306 4.170 -0.055 0.000 0.293 88 I C -0.154 176.004 176.117 0.068 0.000 0.987 88 I CA -0.624 60.734 61.300 0.096 0.000 1.185 88 I CB 2.004 40.044 38.000 0.066 0.000 1.341 88 I HN 0.393 nan 8.210 nan 0.000 0.455 89 S N 6.954 122.699 115.700 0.074 0.000 2.439 89 S HA 0.416 4.853 4.470 -0.055 0.000 0.282 89 S C -0.012 174.615 174.600 0.046 0.000 1.170 89 S CA -0.596 57.634 58.200 0.049 0.000 1.054 89 S CB 0.110 63.334 63.200 0.041 0.000 0.956 89 S HN 0.317 nan 8.310 nan 0.000 0.490 90 L N 6.094 127.338 121.223 0.034 0.000 2.416 90 L HA 0.223 4.530 4.340 -0.055 0.000 0.272 90 L C -0.923 175.963 176.870 0.026 0.000 1.161 90 L CA -1.472 53.386 54.840 0.030 0.000 0.845 90 L CB 0.324 42.397 42.059 0.023 0.000 1.119 90 L HN 0.446 nan 8.230 nan 0.000 0.464 91 P HA 0.030 nan 4.420 nan 0.000 0.233 91 P C 0.059 177.369 177.300 0.017 0.000 1.167 91 P CA 1.088 64.201 63.100 0.022 0.000 0.770 91 P CB 0.470 32.184 31.700 0.023 0.000 0.837 92 I N -0.743 119.836 120.570 0.016 0.000 2.586 92 I HA 0.367 4.504 4.170 -0.055 0.000 0.288 92 I C -0.238 175.886 176.117 0.012 0.000 1.147 92 I CA -1.534 59.773 61.300 0.012 0.000 1.047 92 I CB 2.136 40.142 38.000 0.011 0.000 1.244 92 I HN -0.233 nan 8.210 nan 0.000 0.429 93 A N 7.419 130.246 122.820 0.010 0.000 2.567 93 A HA 0.322 4.609 4.320 -0.055 0.000 0.240 93 A C -0.220 177.369 177.584 0.008 0.000 1.053 93 A CA 0.445 52.487 52.037 0.009 0.000 0.755 93 A CB -0.011 18.994 19.000 0.008 0.000 0.978 93 A HN 0.666 nan 8.150 nan 0.000 0.507 94 L N 2.946 124.174 121.223 0.009 0.000 2.325 94 L HA 0.416 4.723 4.340 -0.055 0.000 0.279 94 L C 1.013 177.887 176.870 0.006 0.000 1.054 94 L CA -0.493 54.351 54.840 0.008 0.000 0.804 94 L CB 1.653 43.717 42.059 0.009 0.000 1.200 94 L HN 0.909 nan 8.230 nan 0.000 0.436 95 S N 1.672 117.374 115.700 0.005 0.000 2.669 95 S HA 0.262 4.699 4.470 -0.055 0.000 0.270 95 S C -0.215 174.387 174.600 0.003 0.000 1.225 95 S CA -0.859 57.343 58.200 0.003 0.000 0.991 95 S CB 1.192 64.393 63.200 0.002 0.000 0.987 95 S HN 0.589 nan 8.310 nan 0.000 0.552 96 K N 0.817 121.218 120.400 0.003 0.000 2.451 96 K HA 0.006 4.293 4.320 -0.055 0.000 0.280 96 K C -0.021 176.580 176.600 0.001 0.000 1.020 96 K CA 0.412 56.701 56.287 0.002 0.000 1.008 96 K CB -0.254 32.247 32.500 0.002 0.000 0.917 96 K HN 0.714 nan 8.250 nan 0.000 0.478 97 N N 1.342 120.043 118.700 0.001 0.000 2.965 97 N HA -0.230 4.477 4.740 -0.055 0.000 0.232 97 N C -0.567 174.943 175.510 -0.000 0.000 0.913 97 N CA 0.936 53.986 53.050 -0.000 0.000 0.981 97 N CB -0.837 37.648 38.487 -0.003 0.000 1.077 97 N HN 0.796 nan 8.380 nan 0.000 0.589 98 Q N 1.184 120.985 119.800 0.002 0.000 2.364 98 Q HA 0.168 4.475 4.340 -0.055 0.000 0.267 98 Q C -0.573 175.430 176.000 0.004 0.000 0.999 98 Q CA 0.486 56.291 55.803 0.002 0.000 0.886 98 Q CB 0.584 29.323 28.738 0.003 0.000 1.243 98 Q HN 0.143 nan 8.270 nan 0.000 0.415 99 E N 4.050 124.252 120.200 0.004 0.000 2.199 99 E HA 0.464 4.781 4.350 -0.055 0.000 0.269 99 E C -0.737 175.869 176.600 0.010 0.000 0.899 99 E CA -0.580 55.825 56.400 0.008 0.000 0.772 99 E CB 1.481 31.185 29.700 0.006 0.000 1.155 99 E HN 0.582 nan 8.360 nan 0.000 0.408 100 I N -1.718 118.862 120.570 0.016 0.000 2.892 100 I HA 0.599 4.736 4.170 -0.055 0.000 0.306 100 I C -0.788 175.345 176.117 0.027 0.000 1.078 100 I CA -1.342 59.969 61.300 0.018 0.000 1.032 100 I CB 1.808 39.819 38.000 0.018 0.000 1.229 100 I HN 0.122 nan 8.210 nan 0.000 0.435 101 V N 4.995 124.926 119.914 0.029 0.000 2.370 101 V HA 0.448 4.535 4.120 -0.055 0.000 0.279 101 V C 0.052 176.168 176.094 0.038 0.000 1.029 101 V CA -0.280 62.044 62.300 0.040 0.000 0.870 101 V CB 1.151 33.000 31.823 0.043 0.000 0.984 101 V HN 0.478 nan 8.190 nan 0.000 0.451 102 I N 4.231 124.825 120.570 0.040 0.000 2.382 102 I HA 0.428 4.565 4.170 -0.055 0.000 0.286 102 I C 0.017 176.156 176.117 0.037 0.000 1.002 102 I CA -0.328 60.991 61.300 0.031 0.000 1.135 102 I CB 1.707 39.719 38.000 0.020 0.000 1.288 102 I HN 0.630 nan 8.210 nan 0.000 0.448 103 E N 7.401 127.624 120.200 0.038 0.000 2.081 103 E HA 0.494 4.811 4.350 -0.055 0.000 0.276 103 E C -1.109 175.512 176.600 0.035 0.000 0.950 103 E CA -0.605 55.826 56.400 0.052 0.000 0.776 103 E CB 1.048 30.783 29.700 0.059 0.000 1.094 103 E HN 0.490 nan 8.360 nan 0.000 0.402 104 I N 3.228 123.829 120.570 0.051 0.000 2.339 104 I HA 0.191 4.328 4.170 -0.055 0.000 0.290 104 I C -0.150 176.057 176.117 0.149 0.000 0.994 104 I CA -0.519 60.805 61.300 0.041 0.000 1.191 104 I CB 1.936 39.929 38.000 -0.011 0.000 1.343 104 I HN 0.331 nan 8.210 nan 0.000 0.458 105 S N 6.914 122.655 115.700 0.069 0.000 2.465 105 S HA 0.621 5.058 4.470 -0.055 0.000 0.279 105 S C -0.507 174.147 174.600 0.090 0.000 1.201 105 S CA -0.457 57.771 58.200 0.047 0.000 1.053 105 S CB 0.118 63.313 63.200 -0.008 0.000 0.953 105 S HN 0.468 nan 8.310 nan 0.000 0.488 106 F N 0.581 120.501 119.950 -0.050 0.000 2.664 106 F HA 0.829 5.323 4.527 -0.055 0.000 0.317 106 F C -0.770 175.014 175.800 -0.027 0.000 1.108 106 F CA -1.218 56.754 58.000 -0.047 0.000 0.957 106 F CB 1.350 40.317 39.000 -0.054 0.000 1.365 106 F HN 0.425 nan 8.300 nan 0.000 0.475 107 E N 0.765 121.001 120.200 0.060 0.000 2.308 107 E HA 0.400 4.717 4.350 -0.055 0.000 0.275 107 E C -1.245 175.467 176.600 0.185 0.000 0.890 107 E CA -0.922 55.464 56.400 -0.023 0.000 0.754 107 E CB 2.212 31.881 29.700 -0.053 0.000 1.207 107 E HN 0.948 nan 8.360 nan 0.000 0.426 108 T N 0.570 115.237 114.554 0.188 0.000 2.868 108 T HA 0.265 4.582 4.350 -0.055 0.000 0.292 108 T C 0.438 175.191 174.700 0.088 0.000 1.028 108 T CA -0.662 61.543 62.100 0.176 0.000 1.059 108 T CB 1.523 70.514 68.868 0.205 0.000 0.991 108 T HN 0.264 nan 8.240 nan 0.000 0.531 109 S N 1.835 117.580 115.700 0.074 0.000 2.586 109 S HA 0.364 4.802 4.470 -0.055 0.000 0.274 109 S C -1.571 173.046 174.600 0.028 0.000 1.281 109 S CA -1.663 56.553 58.200 0.028 0.000 1.035 109 S CB 0.518 63.733 63.200 0.025 0.000 0.962 109 S HN 0.579 nan 8.310 nan 0.000 0.512 110 P HA -0.127 nan 4.420 nan 0.000 0.218 110 P C 0.661 177.964 177.300 0.005 0.000 1.146 110 P CA 1.332 64.357 63.100 -0.125 0.000 0.813 110 P CB -0.045 31.536 31.700 -0.198 0.000 0.778 111 K N -1.106 119.298 120.400 0.007 0.000 2.444 111 K HA 0.117 4.404 4.320 -0.055 0.000 0.193 111 K C 0.618 177.233 176.600 0.024 0.000 1.024 111 K CA -0.123 56.172 56.287 0.013 0.000 1.077 111 K CB -0.300 32.199 32.500 -0.001 0.000 0.833 111 K HN -0.190 nan 8.250 nan 0.000 0.517 112 S N 1.852 117.587 115.700 0.059 0.000 3.074 112 S HA -0.097 4.341 4.470 -0.055 0.000 0.359 112 S C 1.130 175.719 174.600 -0.018 0.000 1.207 112 S CA 0.286 58.516 58.200 0.049 0.000 1.061 112 S CB 0.206 63.459 63.200 0.088 0.000 0.769 112 S HN 0.579 nan 8.310 nan 0.000 0.512 113 S N 4.284 119.984 115.700 -0.000 0.000 2.507 113 S HA 0.016 4.453 4.470 -0.055 0.000 0.235 113 S C 1.730 176.175 174.600 -0.258 0.000 0.988 113 S CA 0.471 58.620 58.200 -0.085 0.000 0.944 113 S CB -0.300 62.954 63.200 0.091 0.000 0.762 113 S HN 0.951 nan 8.310 nan 0.000 0.526 114 A N 0.842 123.601 122.820 -0.101 0.000 2.123 114 A HA 0.480 4.768 4.320 -0.055 0.000 0.214 114 A C 0.827 178.333 177.584 -0.129 0.000 1.152 114 A CA 0.170 52.158 52.037 -0.082 0.000 0.728 114 A CB -0.197 18.820 19.000 0.028 0.000 0.814 114 A HN 0.551 nan 8.150 nan 0.000 0.464 115 L N -0.614 120.479 121.223 -0.217 0.000 2.342 115 L HA 0.487 4.794 4.340 -0.055 0.000 0.271 115 L C -0.222 176.336 176.870 -0.520 0.000 1.008 115 L CA -0.540 54.084 54.840 -0.361 0.000 0.818 115 L CB 1.865 43.709 42.059 -0.358 0.000 1.296 115 L HN 0.258 nan 8.230 nan 0.000 0.427 116 Q N 1.458 120.802 119.800 -0.761 0.000 2.325 116 Q HA 0.338 4.645 4.340 -0.055 0.000 0.270 116 Q C -1.945 173.728 176.000 -0.545 0.000 1.020 116 Q CA -0.657 54.761 55.803 -0.641 0.000 0.785 116 Q CB 1.654 29.999 28.738 -0.655 0.000 1.259 116 Q HN 0.487 nan 8.270 nan 0.000 0.452 117 W N 4.949 126.148 121.300 -0.169 0.000 2.361 117 W HA 0.470 5.105 4.660 -0.041 0.000 0.309 117 W C -0.704 175.856 176.519 0.069 0.000 1.122 117 W CA -0.381 56.961 57.345 -0.005 0.000 1.208 117 W CB 0.770 30.228 29.460 -0.002 0.000 1.246 117 W HN 0.415 nan 8.180 nan 0.000 0.490 118 L N 3.494 124.941 121.223 0.372 0.000 2.334 118 L HA 0.568 4.875 4.340 -0.055 0.000 0.276 118 L C 0.834 177.869 176.870 0.275 0.000 1.014 118 L CA -1.091 53.918 54.840 0.280 0.000 0.815 118 L CB 1.501 43.711 42.059 0.252 0.000 1.268 118 L HN 0.425 nan 8.230 nan 0.000 0.428 119 T N -1.464 113.200 114.554 0.183 0.000 2.828 119 T HA 0.198 4.515 4.350 -0.055 0.000 0.290 119 T C -1.943 172.820 174.700 0.105 0.000 1.019 119 T CA -1.484 60.696 62.100 0.133 0.000 1.031 119 T CB 0.919 69.839 68.868 0.086 0.000 1.001 119 T HN 0.340 nan 8.240 nan 0.000 0.531 120 P HA -0.113 nan 4.420 nan 0.000 0.217 120 P C 1.469 178.792 177.300 0.038 0.000 1.148 120 P CA 0.961 64.084 63.100 0.039 0.000 0.828 120 P CB 0.054 31.748 31.700 -0.010 0.000 0.783 121 E N -0.628 119.594 120.200 0.037 0.000 2.274 121 E HA -0.122 4.195 4.350 -0.055 0.000 0.194 121 E C 1.727 178.351 176.600 0.041 0.000 0.996 121 E CA 0.922 57.341 56.400 0.031 0.000 0.840 121 E CB -0.472 29.243 29.700 0.024 0.000 0.772 121 E HN 0.509 nan 8.360 nan 0.000 0.491 122 Q N 0.464 120.298 119.800 0.058 0.000 2.403 122 Q HA 0.025 4.332 4.340 -0.055 0.000 0.203 122 Q C 0.778 176.801 176.000 0.037 0.000 0.932 122 Q CA 0.429 56.270 55.803 0.062 0.000 0.945 122 Q CB 0.318 29.110 28.738 0.091 0.000 1.045 122 Q HN 0.197 nan 8.270 nan 0.000 0.511 123 T N -3.954 110.620 114.554 0.034 0.000 2.923 123 T HA 0.297 4.614 4.350 -0.055 0.000 0.281 123 T C 1.128 175.835 174.700 0.013 0.000 0.995 123 T CA -0.608 61.494 62.100 0.004 0.000 0.985 123 T CB 1.679 70.583 68.868 0.059 0.000 1.114 123 T HN -0.167 nan 8.240 nan 0.000 0.548 124 S N 0.413 116.118 115.700 0.008 0.000 2.368 124 S HA 0.073 4.510 4.470 -0.055 0.000 0.224 124 S C 2.274 176.895 174.600 0.036 0.000 1.029 124 S CA 1.119 59.332 58.200 0.021 0.000 0.988 124 S CB -0.955 62.259 63.200 0.023 0.000 0.838 124 S HN 0.946 nan 8.310 nan 0.000 0.462 125 G N 0.807 109.642 108.800 0.058 0.000 2.421 125 G HA2 -0.071 3.856 3.960 -0.055 0.000 0.217 125 G HA3 -0.071 3.856 3.960 -0.055 0.000 0.217 125 G C 0.490 175.406 174.900 0.026 0.000 1.143 125 G CA 0.704 45.840 45.100 0.060 0.000 0.784 125 G HN 0.305 nan 8.290 nan 0.000 0.541 126 K N -0.821 119.592 120.400 0.021 0.000 3.547 126 K HA -0.214 4.074 4.320 -0.055 0.000 0.309 126 K C 0.999 177.567 176.600 -0.052 0.000 1.324 126 K CA 1.625 57.910 56.287 -0.005 0.000 0.988 126 K CB -1.560 30.936 32.500 -0.005 0.000 1.261 126 K HN 0.629 nan 8.250 nan 0.000 0.444 127 E N -0.075 120.064 120.200 -0.102 0.000 2.372 127 E HA 0.035 4.352 4.350 -0.055 0.000 0.201 127 E C 0.009 176.317 176.600 -0.486 0.000 0.938 127 E CA 0.046 56.261 56.400 -0.309 0.000 0.944 127 E CB 0.549 30.006 29.700 -0.404 0.000 0.937 127 E HN 0.366 nan 8.360 nan 0.000 0.495 128 H N 0.228 119.297 119.070 -0.002 0.000 2.821 128 H HA 0.340 4.863 4.556 -0.055 0.000 0.373 128 H C -2.407 172.890 175.328 -0.051 0.000 1.165 128 H CA -2.161 53.857 56.048 -0.050 0.000 1.154 128 H CB 1.686 31.417 29.762 -0.051 0.000 1.765 128 H HN 0.097 nan 8.280 nan 0.000 0.549 129 P HA 0.188 nan 4.420 nan 0.000 0.282 129 P C -1.144 176.151 177.300 -0.009 0.000 1.287 129 P CA -0.274 62.789 63.100 -0.061 0.000 0.792 129 P CB 1.536 33.098 31.700 -0.230 0.000 1.163 130 Y N -0.769 119.602 120.300 0.118 0.000 2.482 130 Y HA 0.521 5.033 4.550 -0.064 0.000 0.334 130 Y C -1.687 174.417 175.900 0.341 0.000 1.091 130 Y CA -1.024 57.210 58.100 0.222 0.000 1.027 130 Y CB 1.486 40.047 38.460 0.168 0.000 1.306 130 Y HN 0.253 nan 8.280 nan 0.000 0.446 131 L N 7.537 128.898 121.223 0.231 0.000 2.365 131 L HA 0.814 5.121 4.340 -0.055 0.000 0.273 131 L C -1.811 175.031 176.870 -0.046 0.000 1.000 131 L CA -0.839 53.908 54.840 -0.154 0.000 0.819 131 L CB 1.332 43.022 42.059 -0.615 0.000 1.284 131 L HN 0.463 nan 8.230 nan 0.000 0.418 132 F N 1.667 121.591 119.950 -0.044 0.000 2.601 132 F HA 0.881 5.377 4.527 -0.052 0.000 0.309 132 F C -0.536 175.310 175.800 0.077 0.000 1.089 132 F CA -0.678 57.361 58.000 0.064 0.000 0.940 132 F CB 1.164 40.307 39.000 0.238 0.000 1.273 132 F HN 0.583 nan 8.300 nan 0.000 0.450 133 S N 1.990 117.928 115.700 0.397 0.000 2.690 133 S HA 0.685 5.122 4.470 -0.055 0.000 0.291 133 S C -0.979 173.896 174.600 0.458 0.000 1.138 133 S CA -0.564 57.779 58.200 0.238 0.000 1.013 133 S CB 1.863 65.106 63.200 0.073 0.000 1.053 133 S HN 0.896 nan 8.310 nan 0.000 0.539 134 Q N 0.754 120.719 119.800 0.275 0.000 2.650 134 Q HA 0.330 4.637 4.340 -0.055 0.000 0.239 134 Q C -0.591 175.474 176.000 0.107 0.000 0.893 134 Q CA -0.434 55.506 55.803 0.229 0.000 0.755 134 Q CB 0.991 29.892 28.738 0.271 0.000 1.349 134 Q HN 0.928 nan 8.270 nan 0.000 0.461 135 C N 1.298 120.645 119.300 0.078 0.000 2.485 135 C HA 0.127 4.554 4.460 -0.055 0.000 0.277 135 C C 1.307 176.362 174.990 0.108 0.000 1.376 135 C CA 0.191 59.274 59.018 0.109 0.000 1.759 135 C CB -0.030 27.750 27.740 0.066 0.000 1.970 135 C HN 0.631 nan 8.230 nan 0.000 0.509 136 Q N 0.164 119.978 119.800 0.023 0.000 2.313 136 Q HA 0.340 4.647 4.340 -0.055 0.000 0.266 136 Q C 0.825 176.644 176.000 -0.302 0.000 0.989 136 Q CA 0.150 55.826 55.803 -0.212 0.000 0.890 136 Q CB 0.995 29.567 28.738 -0.277 0.000 1.200 136 Q HN 0.514 nan 8.270 nan 0.000 0.396 137 A N 4.670 127.121 122.820 -0.615 0.000 1.871 137 A HA 0.046 4.334 4.320 -0.055 0.000 0.211 137 A C 1.150 178.400 177.584 -0.557 0.000 1.207 137 A CA 0.762 52.106 52.037 -1.154 0.000 0.620 137 A CB 0.047 17.810 19.000 -2.063 0.000 0.860 137 A HN 0.814 nan 8.150 nan 0.000 0.450 138 I N -4.850 115.408 120.570 -0.519 0.000 3.061 138 I HA 0.431 4.568 4.170 -0.055 0.000 0.341 138 I C 0.182 176.066 176.117 -0.388 0.000 1.457 138 I CA -0.314 60.805 61.300 -0.302 0.000 0.921 138 I CB 0.152 38.031 38.000 -0.202 0.000 1.845 138 I HN 0.126 nan 8.210 nan 0.000 0.535 139 H N -0.370 118.672 119.070 -0.046 0.000 2.705 139 H HA 0.161 4.681 4.556 -0.061 0.000 0.269 139 H C 1.865 177.179 175.328 -0.024 0.000 0.998 139 H CA 0.152 56.184 56.048 -0.027 0.000 1.193 139 H CB 0.650 30.397 29.762 -0.024 0.000 1.485 139 H HN 0.673 nan 8.280 nan 0.000 0.521 140 C N 2.384 121.722 119.300 0.064 0.000 2.411 140 C HA -0.150 4.277 4.460 -0.055 0.000 0.279 140 C C 3.008 177.972 174.990 -0.042 0.000 1.288 140 C CA 1.191 60.210 59.018 0.002 0.000 1.764 140 C CB -0.723 27.012 27.740 -0.007 0.000 1.974 140 C HN 0.631 nan 8.230 nan 0.000 0.498 141 R N 1.023 121.503 120.500 -0.033 0.000 2.200 141 R HA -0.040 4.268 4.340 -0.055 0.000 0.234 141 R C 1.779 178.047 176.300 -0.052 0.000 1.127 141 R CA 1.738 57.803 56.100 -0.059 0.000 0.989 141 R CB -0.669 29.605 30.300 -0.043 0.000 0.869 141 R HN 0.500 nan 8.270 nan 0.000 0.459 142 A N 0.652 123.471 122.820 -0.002 0.000 2.251 142 A HA 0.239 4.527 4.320 -0.055 0.000 0.209 142 A C 1.706 179.299 177.584 0.014 0.000 1.187 142 A CA 0.123 52.175 52.037 0.025 0.000 0.823 142 A CB -0.056 18.994 19.000 0.083 0.000 0.846 142 A HN 0.332 nan 8.150 nan 0.000 0.486 143 I N -1.273 119.276 120.570 -0.035 0.000 3.443 143 I HA 0.213 4.351 4.170 -0.055 0.000 0.277 143 I C -0.055 175.944 176.117 -0.197 0.000 1.169 143 I CA 0.314 61.593 61.300 -0.033 0.000 1.419 143 I CB 0.461 38.433 38.000 -0.047 0.000 1.331 143 I HN 0.348 nan 8.210 nan 0.000 0.458 144 L N -2.640 118.359 121.223 -0.373 0.000 2.518 144 L HA 0.669 4.976 4.340 -0.055 0.000 0.257 144 L C -3.154 173.417 176.870 -0.498 0.000 0.980 144 L CA -2.031 52.332 54.840 -0.795 0.000 0.837 144 L CB 0.713 42.362 42.059 -0.683 0.000 1.410 144 L HN -0.282 nan 8.230 nan 0.000 0.410 145 P HA 0.340 nan 4.420 nan 0.000 0.267 145 P C -0.828 176.350 177.300 -0.203 0.000 1.205 145 P CA -0.224 62.709 63.100 -0.278 0.000 0.765 145 P CB 0.457 32.012 31.700 -0.242 0.000 0.828 146 C N 0.788 120.010 119.300 -0.131 0.000 3.292 146 C HA 0.346 4.773 4.460 -0.055 0.000 0.338 146 C C -0.743 174.217 174.990 -0.049 0.000 1.323 146 C CA -0.972 57.992 59.018 -0.091 0.000 1.232 146 C CB 0.810 28.489 27.740 -0.102 0.000 1.517 146 C HN 0.466 nan 8.230 nan 0.000 0.470 147 Q N 1.183 120.965 119.800 -0.029 0.000 2.409 147 Q HA 0.156 4.464 4.340 -0.055 0.000 0.240 147 Q C -0.458 175.549 176.000 0.011 0.000 1.226 147 Q CA 0.356 56.155 55.803 -0.007 0.000 0.895 147 Q CB 0.184 28.922 28.738 -0.001 0.000 1.491 147 Q HN 0.598 nan 8.270 nan 0.000 0.509 148 D N 2.458 122.870 120.400 0.021 0.000 2.688 148 D HA 0.033 4.640 4.640 -0.055 0.000 0.228 148 D C -0.925 175.445 176.300 0.117 0.000 1.116 148 D CA 0.300 54.336 54.000 0.059 0.000 1.023 148 D CB 0.114 40.937 40.800 0.038 0.000 1.100 148 D HN 0.295 nan 8.370 nan 0.000 0.487 149 T N 0.882 115.498 114.554 0.103 0.000 3.032 149 T HA 0.354 4.671 4.350 -0.055 0.000 0.312 149 T C -2.438 172.286 174.700 0.041 0.000 1.078 149 T CA -1.567 60.576 62.100 0.072 0.000 1.028 149 T CB 1.996 70.877 68.868 0.021 0.000 1.091 149 T HN -0.089 nan 8.240 nan 0.000 0.457 150 P HA 0.075 nan 4.420 nan 0.000 0.245 150 P C 1.046 178.300 177.300 -0.078 0.000 1.212 150 P CA 0.212 63.286 63.100 -0.042 0.000 0.774 150 P CB -0.081 31.422 31.700 -0.328 0.000 0.999 151 S N -1.762 113.891 115.700 -0.078 0.000 2.603 151 S HA 0.113 4.550 4.470 -0.055 0.000 0.220 151 S C 0.700 175.287 174.600 -0.023 0.000 0.967 151 S CA -0.129 58.037 58.200 -0.057 0.000 0.920 151 S CB -0.522 62.648 63.200 -0.049 0.000 0.773 151 S HN -0.077 nan 8.310 nan 0.000 0.529 152 V N 1.450 121.359 119.914 -0.009 0.000 2.656 152 V HA 0.508 4.596 4.120 -0.055 0.000 0.307 152 V C -0.614 175.486 176.094 0.010 0.000 1.051 152 V CA -0.789 61.513 62.300 0.004 0.000 0.893 152 V CB 2.066 33.893 31.823 0.007 0.000 0.999 152 V HN 0.218 nan 8.190 nan 0.000 0.426 153 K N 5.175 125.586 120.400 0.018 0.000 2.378 153 K HA 0.854 5.141 4.320 -0.055 0.000 0.252 153 K C -1.386 175.237 176.600 0.039 0.000 0.931 153 K CA -0.679 55.625 56.287 0.029 0.000 0.794 153 K CB 2.592 35.120 32.500 0.046 0.000 1.181 153 K HN 0.650 nan 8.250 nan 0.000 0.425 154 L N -1.409 119.844 121.223 0.051 0.000 2.415 154 L HA 0.635 4.942 4.340 -0.055 0.000 0.256 154 L C -0.102 176.826 176.870 0.096 0.000 1.010 154 L CA -0.993 53.886 54.840 0.066 0.000 0.826 154 L CB 1.804 43.889 42.059 0.043 0.000 1.405 154 L HN 0.596 nan 8.230 nan 0.000 0.410 155 T N -1.342 113.288 114.554 0.127 0.000 2.902 155 T HA 0.707 5.024 4.350 -0.055 0.000 0.280 155 T C -0.647 174.082 174.700 0.049 0.000 0.992 155 T CA -0.361 61.826 62.100 0.144 0.000 1.015 155 T CB 1.266 70.274 68.868 0.233 0.000 1.044 155 T HN 0.869 nan 8.240 nan 0.000 0.520 156 Y N -1.437 118.799 120.300 -0.107 0.000 2.597 156 Y HA 0.734 5.243 4.550 -0.068 0.000 0.340 156 Y C -0.727 175.157 175.900 -0.027 0.000 1.097 156 Y CA -1.161 56.750 58.100 -0.315 0.000 1.037 156 Y CB 1.211 39.541 38.460 -0.216 0.000 1.305 156 Y HN 1.019 nan 8.280 nan 0.000 0.463 157 T N 0.132 114.827 114.554 0.235 0.000 2.906 157 T HA 0.980 5.297 4.350 -0.055 0.000 0.295 157 T C -0.839 174.053 174.700 0.319 0.000 1.075 157 T CA -0.379 61.936 62.100 0.359 0.000 1.005 157 T CB 1.698 70.883 68.868 0.528 0.000 1.136 157 T HN 1.660 nan 8.240 nan 0.000 0.498 158 A N 1.235 124.229 122.820 0.289 0.000 2.574 158 A HA 0.752 5.039 4.320 -0.055 0.000 0.297 158 A C -1.417 176.292 177.584 0.209 0.000 1.062 158 A CA -1.009 51.114 52.037 0.143 0.000 0.686 158 A CB 1.469 20.635 19.000 0.277 0.000 1.285 158 A HN 0.862 nan 8.150 nan 0.000 0.403 159 E N 0.557 120.815 120.200 0.098 0.000 2.218 159 E HA 0.545 4.862 4.350 -0.055 0.000 0.263 159 E C -1.490 175.197 176.600 0.144 0.000 0.879 159 E CA -0.769 55.714 56.400 0.137 0.000 0.762 159 E CB 2.506 32.282 29.700 0.125 0.000 1.166 159 E HN 0.339 nan 8.360 nan 0.000 0.415 160 V N 2.152 122.194 119.914 0.213 0.000 2.409 160 V HA 0.264 4.351 4.120 -0.055 0.000 0.290 160 V C -0.256 175.961 176.094 0.205 0.000 1.017 160 V CA -0.767 61.662 62.300 0.215 0.000 0.841 160 V CB 1.599 33.603 31.823 0.301 0.000 1.003 160 V HN 0.633 nan 8.190 nan 0.000 0.426 161 S N 4.897 120.676 115.700 0.132 0.000 2.452 161 S HA 0.732 5.169 4.470 -0.055 0.000 0.284 161 S C -0.422 174.266 174.600 0.147 0.000 1.171 161 S CA -0.366 57.907 58.200 0.121 0.000 1.064 161 S CB 0.878 64.120 63.200 0.070 0.000 0.967 161 S HN 1.132 nan 8.310 nan 0.000 0.484 162 V N 2.562 122.592 119.914 0.193 0.000 3.078 162 V HA 0.756 4.843 4.120 -0.055 0.000 0.311 162 V C -3.041 173.178 176.094 0.209 0.000 1.138 162 V CA -2.963 59.477 62.300 0.233 0.000 1.007 162 V CB 1.156 33.146 31.823 0.279 0.000 1.045 162 V HN 0.609 nan 8.190 nan 0.000 0.432 163 P HA 0.053 nan 4.420 nan 0.000 0.261 163 P C 0.588 177.960 177.300 0.121 0.000 1.173 163 P CA 0.338 63.530 63.100 0.154 0.000 0.760 163 P CB 0.309 32.097 31.700 0.146 0.000 0.783 164 K N 4.291 124.744 120.400 0.087 0.000 2.281 164 K HA -0.188 4.099 4.320 -0.055 0.000 0.203 164 K C 1.105 177.741 176.600 0.061 0.000 1.046 164 K CA 1.329 57.660 56.287 0.073 0.000 0.938 164 K CB -0.278 32.246 32.500 0.041 0.000 0.737 164 K HN 0.387 nan 8.250 nan 0.000 0.458 165 E N 1.522 121.731 120.200 0.015 0.000 2.427 165 E HA -0.022 4.295 4.350 -0.055 0.000 0.196 165 E C 0.707 177.229 176.600 -0.130 0.000 1.028 165 E CA 0.282 56.646 56.400 -0.061 0.000 0.864 165 E CB -0.248 29.392 29.700 -0.101 0.000 0.813 165 E HN 0.395 nan 8.360 nan 0.000 0.514 166 L N 0.839 122.025 121.223 -0.063 0.000 2.387 166 L HA 0.431 4.738 4.340 -0.055 0.000 0.266 166 L C -0.079 176.815 176.870 0.041 0.000 1.059 166 L CA -1.169 53.632 54.840 -0.066 0.000 0.801 166 L CB 1.696 43.712 42.059 -0.071 0.000 1.223 166 L HN -0.230 nan 8.230 nan 0.000 0.456 167 V N 0.630 120.482 119.914 -0.103 0.000 2.495 167 V HA 0.633 4.721 4.120 -0.055 0.000 0.298 167 V C 0.042 175.827 176.094 -0.515 0.000 1.031 167 V CA -0.620 61.471 62.300 -0.349 0.000 0.871 167 V CB 1.616 33.329 31.823 -0.185 0.000 0.988 167 V HN 0.853 nan 8.190 nan 0.000 0.432 168 A N 5.922 128.181 122.820 -0.934 0.000 2.305 168 A HA 0.928 5.215 4.320 -0.055 0.000 0.322 168 A C -0.858 176.508 177.584 -0.363 0.000 1.187 168 A CA -0.445 51.306 52.037 -0.477 0.000 0.825 168 A CB 0.679 19.597 19.000 -0.137 0.000 1.164 168 A HN 0.792 nan 8.150 nan 0.000 0.498 169 L N 2.047 123.043 121.223 -0.379 0.000 2.409 169 L HA 0.643 4.950 4.340 -0.055 0.000 0.262 169 L C -0.286 176.209 176.870 -0.625 0.000 0.992 169 L CA -0.334 54.235 54.840 -0.453 0.000 0.817 169 L CB 2.249 43.950 42.059 -0.598 0.000 1.350 169 L HN 0.761 nan 8.230 nan 0.000 0.411 170 M N 0.201 119.292 119.600 -0.849 0.000 2.745 170 M HA 0.333 4.780 4.480 -0.055 0.000 0.290 170 M C -0.073 176.079 176.300 -0.247 0.000 1.262 170 M CA -0.736 54.204 55.300 -0.599 0.000 0.795 170 M CB 2.372 34.434 32.600 -0.898 0.000 1.758 170 M HN 0.549 nan 8.290 nan 0.000 0.461 171 S N 0.370 116.015 115.700 -0.092 0.000 4.120 171 S HA 0.684 5.122 4.470 -0.055 0.000 0.196 171 S C -0.419 174.170 174.600 -0.018 0.000 1.447 171 S CA -0.386 57.783 58.200 -0.051 0.000 0.939 171 S CB -0.862 62.286 63.200 -0.086 0.000 1.496 171 S HN 0.742 nan 8.310 nan 0.000 0.460 172 A N 2.155 124.952 122.820 -0.039 0.000 2.515 172 A HA 0.596 4.883 4.320 -0.055 0.000 0.292 172 A C -1.126 176.507 177.584 0.082 0.000 1.065 172 A CA -0.944 51.061 52.037 -0.053 0.000 0.641 172 A CB 0.417 19.315 19.000 -0.170 0.000 1.306 172 A HN 0.394 nan 8.150 nan 0.000 0.441 173 I N 1.291 121.917 120.570 0.094 0.000 2.441 173 I HA 0.255 4.392 4.170 -0.055 0.000 0.287 173 I C 0.856 177.089 176.117 0.193 0.000 1.049 173 I CA -0.003 61.378 61.300 0.136 0.000 1.381 173 I CB 0.598 38.654 38.000 0.094 0.000 1.409 173 I HN 0.635 nan 8.210 nan 0.000 0.523 174 R N 3.729 124.346 120.500 0.195 0.000 2.449 174 R HA 0.038 4.345 4.340 -0.055 0.000 0.296 174 R C -0.176 176.134 176.300 0.017 0.000 1.047 174 R CA 0.036 56.209 56.100 0.123 0.000 1.018 174 R CB 0.403 30.790 30.300 0.145 0.000 0.962 174 R HN 0.446 nan 8.270 nan 0.000 0.428 175 D N 1.902 122.238 120.400 -0.107 0.000 2.788 175 D HA 0.216 4.823 4.640 -0.055 0.000 0.289 175 D C 0.034 176.276 176.300 -0.096 0.000 1.340 175 D CA 0.431 54.391 54.000 -0.066 0.000 0.831 175 D CB 0.378 41.155 40.800 -0.039 0.000 1.103 175 D HN 0.775 nan 8.370 nan 0.000 0.476 176 G N 0.951 109.693 108.800 -0.096 0.000 2.661 176 G HA2 0.017 3.944 3.960 -0.055 0.000 0.685 176 G HA3 0.017 3.944 3.960 -0.055 0.000 0.685 176 G C -0.822 173.985 174.900 -0.155 0.000 1.298 176 G CA -0.393 44.655 45.100 -0.087 0.000 0.855 176 G HN 0.370 nan 8.290 nan 0.000 0.560 177 E N -1.696 118.400 120.200 -0.173 0.000 2.356 177 E HA 0.818 5.136 4.350 -0.055 0.000 0.275 177 E C -0.348 176.111 176.600 -0.235 0.000 0.904 177 E CA -0.425 55.777 56.400 -0.330 0.000 0.757 177 E CB 2.349 31.709 29.700 -0.568 0.000 1.232 177 E HN 1.401 nan 8.360 nan 0.000 0.442 178 T N -1.343 113.065 114.554 -0.244 0.000 2.843 178 T HA 0.540 4.857 4.350 -0.055 0.000 0.302 178 T C -2.925 171.686 174.700 -0.150 0.000 1.232 178 T CA -2.206 59.802 62.100 -0.154 0.000 1.009 178 T CB 1.217 70.027 68.868 -0.095 0.000 1.254 178 T HN 0.252 nan 8.240 nan 0.000 0.504 179 P HA 0.202 nan 4.420 nan 0.000 0.267 179 P C -0.567 176.703 177.300 -0.050 0.000 1.200 179 P CA -0.070 62.991 63.100 -0.065 0.000 0.772 179 P CB 0.264 31.941 31.700 -0.039 0.000 0.855 180 D N 3.581 123.962 120.400 -0.031 0.000 2.371 180 D HA 0.046 4.653 4.640 -0.055 0.000 0.256 180 D C -1.528 174.768 176.300 -0.008 0.000 1.193 180 D CA -1.767 52.225 54.000 -0.013 0.000 0.881 180 D CB 0.539 41.342 40.800 0.005 0.000 1.143 180 D HN 0.126 nan 8.370 nan 0.000 0.473 181 P HA -0.051 nan 4.420 nan 0.000 0.220 181 P C 0.351 177.652 177.300 0.001 0.000 1.148 181 P CA 0.948 64.046 63.100 -0.004 0.000 0.803 181 P CB 0.300 31.998 31.700 -0.003 0.000 0.782 182 E N -1.328 118.874 120.200 0.004 0.000 2.479 182 E HA 0.031 4.348 4.350 -0.055 0.000 0.193 182 E C 0.013 176.619 176.600 0.009 0.000 1.049 182 E CA 0.221 56.625 56.400 0.006 0.000 0.870 182 E CB 0.059 29.764 29.700 0.007 0.000 0.944 182 E HN 0.094 nan 8.360 nan 0.000 0.492 183 D N -0.662 119.745 120.400 0.011 0.000 2.349 183 D HA 0.054 4.662 4.640 -0.055 0.000 0.224 183 D C -2.454 173.855 176.300 0.016 0.000 1.323 183 D CA -1.430 52.580 54.000 0.016 0.000 0.917 183 D CB 0.939 41.752 40.800 0.022 0.000 1.524 183 D HN -0.253 nan 8.370 nan 0.000 0.505 184 P HA -0.091 nan 4.420 nan 0.000 0.226 184 P C 1.225 178.536 177.300 0.018 0.000 1.146 184 P CA 0.871 63.978 63.100 0.011 0.000 0.773 184 P CB 0.165 31.870 31.700 0.009 0.000 0.772 185 S N -1.990 113.726 115.700 0.026 0.000 2.607 185 S HA 0.061 4.498 4.470 -0.055 0.000 0.224 185 S C 0.805 175.433 174.600 0.047 0.000 0.969 185 S CA -0.029 58.194 58.200 0.037 0.000 0.927 185 S CB -0.462 62.764 63.200 0.043 0.000 0.772 185 S HN 0.074 nan 8.310 nan 0.000 0.533 186 R N 0.037 120.560 120.500 0.039 0.000 2.854 186 R HA 0.623 4.931 4.340 -0.055 0.000 0.271 186 R C -1.054 175.258 176.300 0.020 0.000 0.994 186 R CA -0.815 55.315 56.100 0.050 0.000 0.945 186 R CB 1.497 31.833 30.300 0.060 0.000 1.194 186 R HN 0.085 nan 8.270 nan 0.000 0.476 187 K N 1.376 121.791 120.400 0.024 0.000 2.259 187 K HA 0.494 4.781 4.320 -0.055 0.000 0.252 187 K C -0.816 175.745 176.600 -0.065 0.000 0.936 187 K CA -0.610 55.628 56.287 -0.081 0.000 0.810 187 K CB 1.871 34.268 32.500 -0.171 0.000 1.143 187 K HN 0.380 nan 8.250 nan 0.000 0.427 188 I N 3.403 123.884 120.570 -0.148 0.000 2.339 188 I HA 0.243 4.380 4.170 -0.055 0.000 0.290 188 I C -0.890 175.087 176.117 -0.233 0.000 0.994 188 I CA -0.720 60.533 61.300 -0.078 0.000 1.191 188 I CB 0.621 38.601 38.000 -0.033 0.000 1.343 188 I HN 0.430 nan 8.210 nan 0.000 0.458 189 Y N 5.667 125.936 120.300 -0.052 0.000 2.334 189 Y HA 0.473 4.993 4.550 -0.049 0.000 0.328 189 Y C 0.182 175.835 175.900 -0.411 0.000 1.130 189 Y CA -0.420 57.541 58.100 -0.232 0.000 1.163 189 Y CB 1.306 39.684 38.460 -0.137 0.000 1.207 189 Y HN 0.389 nan 8.280 nan 0.000 0.471 190 K N 2.902 122.988 120.400 -0.523 0.000 2.267 190 K HA 0.695 4.982 4.320 -0.055 0.000 0.246 190 K C -1.761 174.356 176.600 -0.805 0.000 0.954 190 K CA -0.766 55.261 56.287 -0.433 0.000 0.824 190 K CB 1.745 34.150 32.500 -0.159 0.000 1.167 190 K HN 0.420 nan 8.250 nan 0.000 0.431 191 F N 1.419 121.428 119.950 0.099 0.000 2.608 191 F HA 0.518 5.021 4.527 -0.040 0.000 0.309 191 F C -0.698 175.113 175.800 0.019 0.000 1.103 191 F CA -0.916 57.119 58.000 0.058 0.000 0.954 191 F CB 1.476 40.523 39.000 0.080 0.000 1.267 191 F HN 0.315 nan 8.300 nan 0.000 0.444 192 I N 2.328 122.974 120.570 0.128 0.000 2.569 192 I HA 0.566 4.703 4.170 -0.055 0.000 0.290 192 I C -1.623 174.409 176.117 -0.141 0.000 1.088 192 I CA -0.484 60.819 61.300 0.005 0.000 1.047 192 I CB 1.754 39.779 38.000 0.041 0.000 1.237 192 I HN 0.630 nan 8.210 nan 0.000 0.421 193 Q N 6.235 125.849 119.800 -0.310 0.000 2.401 193 Q HA 0.389 4.696 4.340 -0.055 0.000 0.260 193 Q C -0.580 175.346 176.000 -0.123 0.000 1.034 193 Q CA -0.323 55.292 55.803 -0.314 0.000 0.737 193 Q CB 1.627 29.909 28.738 -0.759 0.000 1.227 193 Q HN 0.686 nan 8.270 nan 0.000 0.488 194 K N 1.519 121.884 120.400 -0.059 0.000 2.432 194 K HA 0.144 4.431 4.320 -0.055 0.000 0.196 194 K C -0.148 176.405 176.600 -0.078 0.000 1.038 194 K CA 0.340 56.597 56.287 -0.049 0.000 0.986 194 K CB 0.601 33.062 32.500 -0.064 0.000 0.782 194 K HN 0.302 nan 8.250 nan 0.000 0.485 195 V N 3.464 123.336 119.914 -0.070 0.000 2.370 195 V HA 0.175 4.262 4.120 -0.055 0.000 0.279 195 V C -2.402 173.711 176.094 0.031 0.000 1.029 195 V CA -2.484 59.743 62.300 -0.121 0.000 0.870 195 V CB 1.139 32.722 31.823 -0.400 0.000 0.984 195 V HN -0.011 nan 8.190 nan 0.000 0.451 196 P HA 0.223 nan 4.420 nan 0.000 0.264 196 P C -0.578 176.813 177.300 0.152 0.000 1.193 196 P CA 0.385 63.533 63.100 0.079 0.000 0.763 196 P CB 0.231 31.959 31.700 0.046 0.000 0.810 197 I N 0.893 121.540 120.570 0.128 0.000 2.828 197 I HA 0.704 4.841 4.170 -0.055 0.000 0.302 197 I C -2.806 173.306 176.117 -0.009 0.000 1.101 197 I CA -3.468 57.886 61.300 0.090 0.000 1.031 197 I CB 2.778 40.834 38.000 0.094 0.000 1.231 197 I HN 0.053 nan 8.210 nan 0.000 0.427 198 P HA 0.066 nan 4.420 nan 0.000 0.274 198 P C 0.828 178.014 177.300 -0.190 0.000 1.231 198 P CA -0.334 62.691 63.100 -0.126 0.000 0.790 198 P CB 1.247 32.858 31.700 -0.148 0.000 0.951 199 C N 1.109 120.375 119.300 -0.057 0.000 2.437 199 C HA -0.102 4.325 4.460 -0.055 0.000 0.283 199 C C 2.572 177.535 174.990 -0.045 0.000 1.424 199 C CA 0.311 59.290 59.018 -0.065 0.000 1.782 199 C CB -2.601 25.118 27.740 -0.035 0.000 1.833 199 C HN 0.636 nan 8.230 nan 0.000 0.532 200 Y N 0.857 121.188 120.300 0.051 0.000 2.569 200 Y HA 0.211 4.699 4.550 -0.103 0.000 0.293 200 Y C 1.817 177.706 175.900 -0.017 0.000 1.144 200 Y CA 0.631 58.766 58.100 0.058 0.000 1.321 200 Y CB -0.893 37.694 38.460 0.213 0.000 0.982 200 Y HN 0.278 nan 8.280 nan 0.000 0.558 201 L N 0.932 121.887 121.223 -0.445 0.000 2.591 201 L HA 0.188 4.495 4.340 -0.055 0.000 0.228 201 L C 0.390 177.133 176.870 -0.211 0.000 1.133 201 L CA -0.113 54.510 54.840 -0.362 0.000 0.880 201 L CB -0.110 41.673 42.059 -0.461 0.000 1.033 201 L HN 0.179 nan 8.230 nan 0.000 0.450 202 I N 1.033 121.484 120.570 -0.198 0.000 2.533 202 I HA 0.167 4.304 4.170 -0.055 0.000 0.284 202 I C 0.417 176.403 176.117 -0.218 0.000 1.109 202 I CA 0.141 61.284 61.300 -0.261 0.000 1.412 202 I CB 0.699 38.462 38.000 -0.396 0.000 1.396 202 I HN 0.019 nan 8.210 nan 0.000 0.543 203 A N 7.264 129.958 122.820 -0.209 0.000 2.486 203 A HA 0.845 5.132 4.320 -0.055 0.000 0.300 203 A C -1.477 176.040 177.584 -0.111 0.000 1.048 203 A CA -0.481 51.442 52.037 -0.190 0.000 0.696 203 A CB 1.831 20.580 19.000 -0.419 0.000 1.278 203 A HN 0.578 nan 8.150 nan 0.000 0.405 204 L N 2.132 123.351 121.223 -0.007 0.000 2.431 204 L HA 0.846 5.154 4.340 -0.055 0.000 0.266 204 L C -1.569 175.320 176.870 0.032 0.000 0.978 204 L CA -0.380 54.419 54.840 -0.069 0.000 0.822 204 L CB 2.259 44.233 42.059 -0.143 0.000 1.310 204 L HN 0.557 nan 8.230 nan 0.000 0.409 205 V N 4.656 124.508 119.914 -0.104 0.000 2.789 205 V HA 0.741 4.828 4.120 -0.055 0.000 0.311 205 V C -1.012 174.904 176.094 -0.297 0.000 1.073 205 V CA -0.669 61.513 62.300 -0.198 0.000 0.921 205 V CB 2.266 33.894 31.823 -0.325 0.000 1.009 205 V HN 0.542 nan 8.190 nan 0.000 0.426 206 V N 2.781 122.500 119.914 -0.324 0.000 2.569 206 V HA 0.997 5.085 4.120 -0.055 0.000 0.301 206 V C 0.303 176.172 176.094 -0.375 0.000 1.044 206 V CA 0.322 62.484 62.300 -0.231 0.000 0.874 206 V CB 1.414 33.251 31.823 0.023 0.000 1.002 206 V HN 1.198 nan 8.190 nan 0.000 0.424 207 G N 2.903 111.463 108.800 -0.400 0.000 2.430 207 G HA2 0.606 4.533 3.960 -0.055 0.000 0.300 207 G HA3 0.606 4.533 3.960 -0.055 0.000 0.300 207 G C -0.973 173.830 174.900 -0.162 0.000 1.330 207 G CA -0.066 44.803 45.100 -0.385 0.000 0.813 207 G HN 1.042 nan 8.290 nan 0.000 0.487 208 A N 0.501 123.313 122.820 -0.012 0.000 2.990 208 A HA 0.633 4.920 4.320 -0.055 0.000 0.282 208 A C 0.088 177.731 177.584 0.098 0.000 1.688 208 A CA -0.041 52.002 52.037 0.009 0.000 1.391 208 A CB -1.019 18.019 19.000 0.064 0.000 1.112 208 A HN 0.519 nan 8.150 nan 0.000 0.588 209 L N 1.324 122.603 121.223 0.092 0.000 2.309 209 L HA 0.520 4.827 4.340 -0.055 0.000 0.282 209 L C 0.360 177.382 176.870 0.253 0.000 1.036 209 L CA -0.332 54.628 54.840 0.200 0.000 0.806 209 L CB 1.586 43.771 42.059 0.211 0.000 1.220 209 L HN 0.599 nan 8.230 nan 0.000 0.429 210 E N 0.808 121.133 120.200 0.208 0.000 2.355 210 E HA 0.659 4.976 4.350 -0.055 0.000 0.261 210 E C -1.085 175.449 176.600 -0.111 0.000 0.943 210 E CA -0.691 55.755 56.400 0.076 0.000 0.806 210 E CB 2.442 32.161 29.700 0.031 0.000 1.286 210 E HN 0.631 nan 8.360 nan 0.000 0.424 211 S N 0.598 116.064 115.700 -0.390 0.000 2.546 211 S HA 0.674 5.111 4.470 -0.055 0.000 0.274 211 S C -0.985 173.370 174.600 -0.407 0.000 1.121 211 S CA -1.000 56.757 58.200 -0.737 0.000 0.887 211 S CB 2.110 64.273 63.200 -1.728 0.000 1.094 211 S HN 0.543 nan 8.310 nan 0.000 0.474 212 R N 1.162 121.466 120.500 -0.327 0.000 2.628 212 R HA 0.419 4.726 4.340 -0.055 0.000 0.288 212 R C -1.041 175.168 176.300 -0.151 0.000 0.980 212 R CA -0.485 55.508 56.100 -0.178 0.000 0.891 212 R CB 1.783 32.030 30.300 -0.089 0.000 1.188 212 R HN 0.870 nan 8.270 nan 0.000 0.450 213 Q N 4.410 124.151 119.800 -0.100 0.000 2.297 213 Q HA 0.168 4.475 4.340 -0.055 0.000 0.267 213 Q C 0.461 176.457 176.000 -0.007 0.000 1.006 213 Q CA 0.104 55.878 55.803 -0.048 0.000 0.896 213 Q CB 0.755 29.478 28.738 -0.026 0.000 1.186 213 Q HN 0.784 nan 8.270 nan 0.000 0.392 214 I N 0.345 120.928 120.570 0.020 0.000 4.240 214 I HA 0.584 4.721 4.170 -0.055 0.000 0.331 214 I C 0.419 176.568 176.117 0.053 0.000 1.381 214 I CA -0.255 61.071 61.300 0.044 0.000 1.136 214 I CB 0.983 39.026 38.000 0.071 0.000 1.137 214 I HN 0.525 nan 8.210 nan 0.000 0.411 215 G N 1.292 110.125 108.800 0.055 0.000 2.550 215 G HA2 0.398 4.326 3.960 -0.055 0.000 0.293 215 G HA3 0.398 4.326 3.960 -0.055 0.000 0.293 215 G C -2.687 172.247 174.900 0.056 0.000 1.402 215 G CA -0.445 44.688 45.100 0.056 0.000 0.784 215 G HN -0.248 nan 8.290 nan 0.000 0.482 216 P HA -0.042 nan 4.420 nan 0.000 0.222 216 P C 0.859 178.204 177.300 0.075 0.000 1.147 216 P CA 0.950 64.084 63.100 0.057 0.000 0.790 216 P CB 0.183 31.914 31.700 0.051 0.000 0.780 217 R N -2.217 118.336 120.500 0.088 0.000 2.642 217 R HA 0.357 4.665 4.340 -0.055 0.000 0.435 217 R C -0.718 175.669 176.300 0.144 0.000 1.046 217 R CA -0.298 55.874 56.100 0.120 0.000 1.103 217 R CB -0.225 30.152 30.300 0.128 0.000 1.425 217 R HN -0.191 nan 8.270 nan 0.000 0.586 218 T N 2.121 116.749 114.554 0.122 0.000 2.949 218 T HA 0.423 4.740 4.350 -0.055 0.000 0.300 218 T C -0.571 174.178 174.700 0.081 0.000 0.988 218 T CA -0.527 61.652 62.100 0.131 0.000 0.993 218 T CB 1.831 70.800 68.868 0.168 0.000 0.984 218 T HN 0.098 nan 8.240 nan 0.000 0.442 219 L N 2.512 123.778 121.223 0.072 0.000 2.334 219 L HA 0.727 5.034 4.340 -0.055 0.000 0.275 219 L C 0.014 176.866 176.870 -0.031 0.000 1.036 219 L CA -1.274 53.534 54.840 -0.053 0.000 0.807 219 L CB 1.683 43.632 42.059 -0.184 0.000 1.231 219 L HN 0.320 nan 8.230 nan 0.000 0.438 220 V N 2.068 121.924 119.914 -0.096 0.000 2.427 220 V HA 0.391 4.478 4.120 -0.055 0.000 0.286 220 V C -1.258 174.751 176.094 -0.142 0.000 1.034 220 V CA -0.254 62.046 62.300 0.001 0.000 0.893 220 V CB 1.294 33.187 31.823 0.116 0.000 0.982 220 V HN 0.593 nan 8.190 nan 0.000 0.452 221 W N 4.983 126.285 121.300 0.002 0.000 2.573 221 W HA 0.786 5.412 4.660 -0.056 0.000 0.326 221 W C 0.146 176.658 176.519 -0.013 0.000 1.049 221 W CA -0.042 57.296 57.345 -0.012 0.000 1.220 221 W CB 2.028 31.457 29.460 -0.052 0.000 1.373 221 W HN 0.788 nan 8.180 nan 0.000 0.507 222 S N -0.200 115.642 115.700 0.236 0.000 2.656 222 S HA 0.361 4.798 4.470 -0.055 0.000 0.265 222 S C -0.940 173.760 174.600 0.168 0.000 1.132 222 S CA -1.310 56.992 58.200 0.169 0.000 0.819 222 S CB 1.084 64.351 63.200 0.112 0.000 1.119 222 S HN 0.484 nan 8.310 nan 0.000 0.476 223 E N 1.199 121.490 120.200 0.153 0.000 2.422 223 E HA 0.109 4.426 4.350 -0.055 0.000 0.260 223 E C 1.070 177.725 176.600 0.092 0.000 1.108 223 E CA -0.016 56.466 56.400 0.136 0.000 0.943 223 E CB 0.530 30.302 29.700 0.121 0.000 0.961 223 E HN 0.700 nan 8.360 nan 0.000 0.443 224 K N 1.460 121.909 120.400 0.082 0.000 2.152 224 K HA -0.233 4.054 4.320 -0.055 0.000 0.206 224 K C 1.167 177.792 176.600 0.042 0.000 1.048 224 K CA 1.619 57.940 56.287 0.055 0.000 0.933 224 K CB -0.047 32.484 32.500 0.052 0.000 0.721 224 K HN 0.297 nan 8.250 nan 0.000 0.447 225 E N 0.804 121.030 120.200 0.043 0.000 2.265 225 E HA -0.158 4.159 4.350 -0.055 0.000 0.196 225 E C 1.487 178.102 176.600 0.026 0.000 0.996 225 E CA 1.232 57.650 56.400 0.030 0.000 0.832 225 E CB 0.045 29.762 29.700 0.029 0.000 0.756 225 E HN 0.412 nan 8.360 nan 0.000 0.491 226 Q N -1.225 118.596 119.800 0.035 0.000 2.281 226 Q HA 0.146 4.454 4.340 -0.055 0.000 0.215 226 Q C 1.662 177.686 176.000 0.040 0.000 0.867 226 Q CA -0.027 55.798 55.803 0.036 0.000 0.940 226 Q CB 0.721 29.487 28.738 0.047 0.000 1.111 226 Q HN 0.083 nan 8.270 nan 0.000 0.513 227 V N 0.884 120.820 119.914 0.036 0.000 2.255 227 V HA -0.318 3.769 4.120 -0.055 0.000 0.247 227 V C 2.174 178.282 176.094 0.023 0.000 1.051 227 V CA 2.400 64.717 62.300 0.029 0.000 1.018 227 V CB -0.370 31.457 31.823 0.008 0.000 0.641 227 V HN 0.486 nan 8.190 nan 0.000 0.445 228 E N 0.262 120.470 120.200 0.013 0.000 2.051 228 E HA -0.293 4.024 4.350 -0.055 0.000 0.192 228 E C 2.327 178.937 176.600 0.017 0.000 0.991 228 E CA 1.731 58.138 56.400 0.012 0.000 0.799 228 E CB -0.146 29.553 29.700 -0.001 0.000 0.748 228 E HN 0.560 nan 8.360 nan 0.000 0.449 229 K N -0.018 120.381 120.400 -0.001 0.000 2.057 229 K HA -0.104 4.183 4.320 -0.055 0.000 0.207 229 K C 2.227 178.798 176.600 -0.048 0.000 1.049 229 K CA 1.592 57.869 56.287 -0.017 0.000 0.931 229 K CB -0.015 32.467 32.500 -0.029 0.000 0.714 229 K HN 0.000 nan 8.250 nan 0.000 0.440 230 S N 0.454 116.133 115.700 -0.034 0.000 2.368 230 S HA -0.113 4.324 4.470 -0.055 0.000 0.224 230 S C 1.992 176.569 174.600 -0.039 0.000 1.029 230 S CA 1.070 59.231 58.200 -0.065 0.000 0.988 230 S CB -0.232 63.069 63.200 0.167 0.000 0.838 230 S HN 0.521 nan 8.310 nan 0.000 0.462 231 A N 0.255 123.099 122.820 0.041 0.000 1.940 231 A HA -0.142 4.145 4.320 -0.055 0.000 0.219 231 A C 1.951 179.562 177.584 0.045 0.000 1.176 231 A CA 1.557 53.632 52.037 0.064 0.000 0.631 231 A CB -0.782 18.251 19.000 0.054 0.000 0.814 231 A HN 0.612 nan 8.150 nan 0.000 0.446 232 Y N 0.010 120.259 120.300 -0.085 0.000 2.206 232 Y HA -0.056 4.462 4.550 -0.054 0.000 0.292 232 Y C 2.358 178.169 175.900 -0.149 0.000 1.123 232 Y CA 1.984 60.032 58.100 -0.087 0.000 1.142 232 Y CB -0.212 38.200 38.460 -0.080 0.000 1.006 232 Y HN 0.373 nan 8.280 nan 0.000 0.518 233 E N -0.029 120.035 120.200 -0.226 0.000 2.085 233 E HA -0.186 4.131 4.350 -0.055 0.000 0.194 233 E C 0.841 177.154 176.600 -0.477 0.000 0.994 233 E CA 1.725 57.833 56.400 -0.488 0.000 0.801 233 E CB -0.364 28.779 29.700 -0.928 0.000 0.743 233 E HN 0.465 nan 8.360 nan 0.000 0.453 234 F N -0.183 119.780 119.950 0.022 0.000 2.684 234 F HA 0.248 4.762 4.527 -0.022 0.000 0.298 234 F C 1.707 177.516 175.800 0.016 0.000 1.120 234 F CA 0.169 58.194 58.000 0.042 0.000 1.332 234 F CB -0.326 38.723 39.000 0.082 0.000 0.986 234 F HN -0.028 nan 8.300 nan 0.000 0.524 235 S N -0.812 114.905 115.700 0.028 0.000 2.500 235 S HA -0.175 4.262 4.470 -0.055 0.000 0.239 235 S C 1.413 176.029 174.600 0.026 0.000 0.989 235 S CA 0.942 59.141 58.200 -0.002 0.000 0.951 235 S CB -0.472 62.654 63.200 -0.123 0.000 0.759 235 S HN 0.529 nan 8.310 nan 0.000 0.523 236 E N 1.011 121.244 120.200 0.056 0.000 2.478 236 E HA -0.014 4.303 4.350 -0.055 0.000 0.198 236 E C 1.566 178.216 176.600 0.083 0.000 1.046 236 E CA 0.805 57.245 56.400 0.067 0.000 0.870 236 E CB -0.368 29.395 29.700 0.103 0.000 0.818 236 E HN 0.560 nan 8.360 nan 0.000 0.527 237 T N 1.243 115.872 114.554 0.124 0.000 2.597 237 T HA -0.266 4.052 4.350 -0.055 0.000 0.267 237 T C 1.779 176.512 174.700 0.056 0.000 1.053 237 T CA 1.812 63.989 62.100 0.127 0.000 1.165 237 T CB -0.224 68.770 68.868 0.210 0.000 0.863 237 T HN 0.171 nan 8.240 nan 0.000 0.427 238 E N 1.151 121.384 120.200 0.056 0.000 2.070 238 E HA -0.118 4.199 4.350 -0.055 0.000 0.197 238 E C 2.390 178.991 176.600 0.001 0.000 1.004 238 E CA 1.675 58.089 56.400 0.023 0.000 0.805 238 E CB -0.612 29.108 29.700 0.032 0.000 0.744 238 E HN 0.378 nan 8.360 nan 0.000 0.451 239 S N -0.354 115.347 115.700 0.003 0.000 2.368 239 S HA -0.139 4.298 4.470 -0.055 0.000 0.225 239 S C 1.944 176.532 174.600 -0.020 0.000 1.030 239 S CA 1.547 59.739 58.200 -0.015 0.000 0.999 239 S CB -0.269 62.913 63.200 -0.029 0.000 0.844 239 S HN 0.336 nan 8.310 nan 0.000 0.459 240 M N 0.564 120.160 119.600 -0.008 0.000 2.175 240 M HA -0.025 4.422 4.480 -0.055 0.000 0.264 240 M C 1.950 178.234 176.300 -0.027 0.000 1.063 240 M CA 1.158 56.455 55.300 -0.005 0.000 1.119 240 M CB -0.542 32.074 32.600 0.027 0.000 1.377 240 M HN 0.240 nan 8.290 nan 0.000 0.415 241 L N 0.149 121.338 121.223 -0.056 0.000 2.046 241 L HA -0.226 4.081 4.340 -0.055 0.000 0.208 241 L C 2.459 179.330 176.870 0.001 0.000 1.077 241 L CA 1.459 56.258 54.840 -0.067 0.000 0.747 241 L CB -0.475 41.484 42.059 -0.168 0.000 0.896 241 L HN 0.257 nan 8.230 nan 0.000 0.432 242 K N -0.025 120.370 120.400 -0.009 0.000 2.057 242 K HA -0.143 4.144 4.320 -0.055 0.000 0.207 242 K C 2.039 178.627 176.600 -0.021 0.000 1.049 242 K CA 1.305 57.593 56.287 0.002 0.000 0.931 242 K CB -0.190 32.310 32.500 -0.001 0.000 0.714 242 K HN 0.237 nan 8.250 nan 0.000 0.440 243 I N 1.046 121.594 120.570 -0.038 0.000 2.202 243 I HA -0.257 3.880 4.170 -0.055 0.000 0.242 243 I C 2.506 178.555 176.117 -0.114 0.000 1.091 243 I CA 1.087 62.353 61.300 -0.058 0.000 1.368 243 I CB -0.344 37.632 38.000 -0.040 0.000 1.058 243 I HN 0.129 nan 8.210 nan 0.000 0.410 244 A N 0.254 122.993 122.820 -0.134 0.000 1.940 244 A HA -0.240 4.047 4.320 -0.055 0.000 0.219 244 A C 2.219 179.434 177.584 -0.615 0.000 1.176 244 A CA 1.786 53.614 52.037 -0.350 0.000 0.631 244 A CB -0.586 18.301 19.000 -0.188 0.000 0.814 244 A HN 0.459 nan 8.150 nan 0.000 0.446 245 E N -0.772 119.302 120.200 -0.210 0.000 2.106 245 E HA -0.194 4.123 4.350 -0.055 0.000 0.192 245 E C 1.705 178.230 176.600 -0.124 0.000 0.984 245 E CA 0.973 57.342 56.400 -0.052 0.000 0.806 245 E CB -0.154 29.645 29.700 0.164 0.000 0.750 245 E HN 0.648 nan 8.360 nan 0.000 0.458 246 D N 0.628 120.961 120.400 -0.111 0.000 2.149 246 D HA -0.147 4.460 4.640 -0.055 0.000 0.198 246 D C 1.796 178.009 176.300 -0.144 0.000 0.990 246 D CA 1.056 55.000 54.000 -0.093 0.000 0.839 246 D CB 0.050 40.811 40.800 -0.066 0.000 0.948 246 D HN 0.119 nan 8.370 nan 0.000 0.460 247 L N -1.247 119.839 121.223 -0.229 0.000 2.202 247 L HA 0.251 4.558 4.340 -0.055 0.000 0.205 247 L C 2.412 179.088 176.870 -0.322 0.000 1.083 247 L CA 0.978 55.679 54.840 -0.232 0.000 0.790 247 L CB -0.190 41.742 42.059 -0.212 0.000 0.942 247 L HN 0.104 nan 8.230 nan 0.000 0.452 248 G N -0.880 107.553 108.800 -0.611 0.000 2.762 248 G HA2 0.439 4.366 3.960 -0.055 0.000 0.209 248 G HA3 0.439 4.366 3.960 -0.055 0.000 0.209 248 G C 0.727 175.335 174.900 -0.486 0.000 1.134 248 G CA 0.548 45.124 45.100 -0.874 0.000 0.781 248 G HN 0.496 nan 8.290 nan 0.000 0.528 249 G N -0.449 108.208 108.800 -0.238 0.000 2.592 249 G HA2 0.008 3.935 3.960 -0.055 0.000 0.684 249 G HA3 0.008 3.935 3.960 -0.055 0.000 0.684 249 G C -3.067 172.060 174.900 0.378 0.000 1.291 249 G CA -0.753 44.392 45.100 0.075 0.000 0.891 249 G HN 0.171 nan 8.290 nan 0.000 0.544 250 P HA 0.211 nan 4.420 nan 0.000 0.264 250 P C -0.458 177.113 177.300 0.452 0.000 1.183 250 P CA 0.232 63.528 63.100 0.327 0.000 0.763 250 P CB 0.183 31.978 31.700 0.158 0.000 0.807 251 Y N 4.381 124.873 120.300 0.320 0.000 2.480 251 Y HA 0.192 4.699 4.550 -0.071 0.000 0.341 251 Y C 1.149 177.036 175.900 -0.021 0.000 1.031 251 Y CA -0.059 58.107 58.100 0.111 0.000 1.295 251 Y CB 0.380 38.956 38.460 0.193 0.000 1.162 251 Y HN 0.197 nan 8.280 nan 0.000 0.523 252 V N 2.741 122.260 119.914 -0.658 0.000 3.542 252 V HA 0.084 4.171 4.120 -0.055 0.000 0.296 252 V C 0.359 175.984 176.094 -0.781 0.000 1.364 252 V CA 0.035 61.943 62.300 -0.654 0.000 1.118 252 V CB -0.848 30.552 31.823 -0.705 0.000 0.972 252 V HN 0.845 nan 8.190 nan 0.000 0.430 253 W N 1.078 121.907 121.300 -0.786 0.000 3.220 253 W HA 0.672 5.349 4.660 0.028 0.000 0.328 253 W C 1.801 178.244 176.519 -0.126 0.000 1.205 253 W CA 0.513 57.556 57.345 -0.503 0.000 1.773 253 W CB 0.327 29.404 29.460 -0.639 0.000 1.086 253 W HN 0.491 nan 8.180 nan 0.000 0.622 254 G N 1.428 110.320 108.800 0.152 0.000 4.026 254 G HA2 -0.357 3.570 3.960 -0.055 0.000 0.309 254 G HA3 -0.357 3.570 3.960 -0.055 0.000 0.309 254 G C 0.453 175.599 174.900 0.411 0.000 1.411 254 G CA 0.534 45.782 45.100 0.247 0.000 1.037 254 G HN 0.365 nan 8.290 nan 0.000 0.687 255 Q N -0.284 119.740 119.800 0.374 0.000 2.205 255 Q HA 0.677 4.984 4.340 -0.055 0.000 0.249 255 Q C -0.980 175.303 176.000 0.470 0.000 0.948 255 Q CA -0.891 55.124 55.803 0.354 0.000 0.895 255 Q CB 1.813 30.698 28.738 0.245 0.000 1.249 255 Q HN 0.822 nan 8.270 nan 0.000 0.458 256 Y N 1.838 122.256 120.300 0.197 0.000 2.686 256 Y HA 0.326 4.829 4.550 -0.078 0.000 0.331 256 Y C -1.528 174.446 175.900 0.124 0.000 0.996 256 Y CA -0.888 57.292 58.100 0.133 0.000 1.293 256 Y CB 0.766 39.177 38.460 -0.082 0.000 1.092 256 Y HN 0.726 nan 8.280 nan 0.000 0.524 257 D N 4.143 124.426 120.400 -0.196 0.000 2.277 257 D HA 0.482 5.089 4.640 -0.055 0.000 0.250 257 D C -0.798 175.350 176.300 -0.254 0.000 1.032 257 D CA -0.116 53.845 54.000 -0.066 0.000 0.947 257 D CB 1.937 42.862 40.800 0.209 0.000 1.159 257 D HN 0.508 nan 8.370 nan 0.000 0.460 258 L N 1.244 122.440 121.223 -0.046 0.000 2.346 258 L HA 0.461 4.768 4.340 -0.055 0.000 0.276 258 L C -0.876 176.030 176.870 0.061 0.000 1.006 258 L CA -1.018 53.771 54.840 -0.084 0.000 0.817 258 L CB 1.728 43.717 42.059 -0.117 0.000 1.272 258 L HN 0.088 nan 8.230 nan 0.000 0.421 259 L N 4.086 125.275 121.223 -0.055 0.000 2.325 259 L HA 0.569 4.876 4.340 -0.055 0.000 0.281 259 L C -0.798 175.947 176.870 -0.209 0.000 1.004 259 L CA -0.318 54.452 54.840 -0.117 0.000 0.823 259 L CB 1.816 43.638 42.059 -0.396 0.000 1.236 259 L HN 0.261 nan 8.230 nan 0.000 0.415 260 V N 6.508 126.369 119.914 -0.088 0.000 2.364 260 V HA 0.352 4.439 4.120 -0.055 0.000 0.272 260 V C 0.475 176.468 176.094 -0.169 0.000 1.036 260 V CA -0.447 61.801 62.300 -0.087 0.000 0.880 260 V CB 0.954 32.837 31.823 0.100 0.000 0.991 260 V HN 0.662 nan 8.190 nan 0.000 0.460 261 L N 7.131 128.161 121.223 -0.322 0.000 2.479 261 L HA 0.461 4.768 4.340 -0.055 0.000 0.249 261 L C -1.972 174.731 176.870 -0.279 0.000 1.178 261 L CA -1.474 53.125 54.840 -0.401 0.000 0.811 261 L CB 0.364 41.979 42.059 -0.740 0.000 1.187 261 L HN 0.426 nan 8.230 nan 0.000 0.480 262 P HA 0.091 nan 4.420 nan 0.000 0.271 262 P C -2.252 174.991 177.300 -0.095 0.000 1.244 262 P CA -0.970 61.987 63.100 -0.239 0.000 0.793 262 P CB -0.105 31.412 31.700 -0.304 0.000 0.984 263 P HA -0.093 nan 4.420 nan 0.000 0.226 263 P C 0.990 178.331 177.300 0.067 0.000 1.153 263 P CA 1.241 64.360 63.100 0.033 0.000 0.777 263 P CB -0.293 31.433 31.700 0.043 0.000 0.794 264 S N -1.914 113.850 115.700 0.107 0.000 2.593 264 S HA 0.029 4.466 4.470 -0.055 0.000 0.217 264 S C 0.445 175.144 174.600 0.164 0.000 0.966 264 S CA -0.579 57.716 58.200 0.158 0.000 0.914 264 S CB -1.349 61.995 63.200 0.240 0.000 0.776 264 S HN -0.048 nan 8.310 nan 0.000 0.523 265 F N 4.345 124.223 119.950 -0.120 0.000 2.608 265 F HA 0.262 4.713 4.527 -0.125 0.000 0.380 265 F C -1.650 174.018 175.800 -0.220 0.000 1.083 265 F CA -2.047 55.791 58.000 -0.270 0.000 1.266 265 F CB 0.859 39.603 39.000 -0.427 0.000 1.076 265 F HN 0.029 nan 8.300 nan 0.000 0.574 266 P HA -0.049 nan 4.420 nan 0.000 0.231 266 P C -0.987 175.651 177.300 -1.104 0.000 1.168 266 P CA 1.261 63.769 63.100 -0.987 0.000 0.779 266 P CB 0.088 31.025 31.700 -1.272 0.000 0.844 267 Y N -1.792 118.109 120.300 -0.664 0.000 2.598 267 Y HA 0.566 5.102 4.550 -0.023 0.000 0.340 267 Y C 2.142 178.055 175.900 0.021 0.000 1.038 267 Y CA -0.646 57.285 58.100 -0.282 0.000 1.100 267 Y CB 0.241 38.566 38.460 -0.224 0.000 1.281 267 Y HN -0.304 nan 8.280 nan 0.000 0.488 268 G N 0.109 108.997 108.800 0.146 0.000 2.440 268 G HA2 0.257 4.184 3.960 -0.055 0.000 0.218 268 G HA3 0.257 4.184 3.960 -0.055 0.000 0.218 268 G C 0.412 175.452 174.900 0.232 0.000 1.154 268 G CA 1.030 46.196 45.100 0.110 0.000 0.767 268 G HN 0.983 nan 8.290 nan 0.000 0.552 269 G N -2.004 106.990 108.800 0.324 0.000 2.623 269 G HA2 0.523 4.450 3.960 -0.055 0.000 0.290 269 G HA3 0.523 4.450 3.960 -0.055 0.000 0.290 269 G C -1.816 173.305 174.900 0.368 0.000 1.437 269 G CA -0.598 44.697 45.100 0.325 0.000 0.798 269 G HN 0.350 nan 8.290 nan 0.000 0.488 270 M N 1.472 121.241 119.600 0.283 0.000 2.224 270 M HA 0.363 4.810 4.480 -0.055 0.000 0.281 270 M C 0.112 176.424 176.300 0.020 0.000 1.025 270 M CA -0.964 54.431 55.300 0.158 0.000 0.954 270 M CB 1.892 34.625 32.600 0.222 0.000 1.639 270 M HN 0.556 nan 8.290 nan 0.000 0.461 271 E N 2.461 122.663 120.200 0.004 0.000 2.528 271 E HA 0.038 4.355 4.350 -0.055 0.000 0.237 271 E C -1.075 175.421 176.600 -0.172 0.000 1.408 271 E CA 0.035 56.425 56.400 -0.018 0.000 1.571 271 E CB -1.162 28.536 29.700 -0.004 0.000 1.395 271 E HN 0.815 nan 8.360 nan 0.000 0.438 272 N N 3.538 122.087 118.700 -0.252 0.000 2.411 272 N HA 0.035 4.742 4.740 -0.055 0.000 0.261 272 N C -2.374 172.954 175.510 -0.303 0.000 1.248 272 N CA -0.828 52.021 53.050 -0.335 0.000 0.885 272 N CB 0.352 38.529 38.487 -0.516 0.000 1.062 272 N HN 0.220 nan 8.380 nan 0.000 0.471 273 P HA -0.041 nan 4.420 nan 0.000 0.267 273 P C 0.093 177.259 177.300 -0.222 0.000 1.205 273 P CA -0.079 62.703 63.100 -0.531 0.000 0.765 273 P CB 0.503 31.760 31.700 -0.738 0.000 0.828 274 C N 0.971 120.207 119.300 -0.107 0.000 5.467 274 C HA -0.199 4.229 4.460 -0.055 0.000 0.269 274 C C 0.456 175.416 174.990 -0.049 0.000 1.868 274 C CA 0.583 59.625 59.018 0.041 0.000 1.676 274 C CB -2.552 25.237 27.740 0.080 0.000 2.513 274 C HN 0.658 nan 8.230 nan 0.000 0.533 275 L N 0.964 122.112 121.223 -0.125 0.000 2.487 275 L HA 0.445 4.752 4.340 -0.055 0.000 0.261 275 L C 0.005 176.841 176.870 -0.056 0.000 1.223 275 L CA 0.422 55.205 54.840 -0.094 0.000 0.883 275 L CB 0.611 42.661 42.059 -0.016 0.000 1.065 275 L HN 0.183 nan 8.230 nan 0.000 0.488 276 T N 3.551 117.993 114.554 -0.187 0.000 2.888 276 T HA 0.329 4.647 4.350 -0.055 0.000 0.301 276 T C -0.227 174.543 174.700 0.116 0.000 1.001 276 T CA 0.606 62.670 62.100 -0.060 0.000 1.147 276 T CB -0.031 68.793 68.868 -0.073 0.000 0.931 276 T HN 0.141 nan 8.240 nan 0.000 0.541 277 F N 3.487 123.296 119.950 -0.235 0.000 2.408 277 F HA 0.525 5.086 4.527 0.056 0.000 0.344 277 F C 0.513 176.062 175.800 -0.418 0.000 1.112 277 F CA -1.565 56.178 58.000 -0.428 0.000 1.096 277 F CB 0.863 39.473 39.000 -0.649 0.000 1.129 277 F HN 0.264 nan 8.300 nan 0.000 0.486 278 V N -0.316 119.416 119.914 -0.303 0.000 2.914 278 V HA 0.652 4.739 4.120 -0.055 0.000 0.314 278 V C -0.161 175.815 176.094 -0.195 0.000 1.084 278 V CA -0.858 61.325 62.300 -0.196 0.000 0.963 278 V CB 1.382 33.075 31.823 -0.218 0.000 1.025 278 V HN 0.738 nan 8.190 nan 0.000 0.432 279 T N 3.469 118.037 114.554 0.023 0.000 2.919 279 T HA 0.362 4.680 4.350 -0.055 0.000 0.302 279 T C -1.108 173.648 174.700 0.092 0.000 1.031 279 T CA -0.699 61.453 62.100 0.086 0.000 1.127 279 T CB 1.157 70.112 68.868 0.146 0.000 0.952 279 T HN 0.855 nan 8.240 nan 0.000 0.540 280 P HA 0.008 nan 4.420 nan 0.000 0.237 280 P C 1.279 178.659 177.300 0.132 0.000 1.178 280 P CA 0.653 63.818 63.100 0.109 0.000 0.766 280 P CB -0.360 31.372 31.700 0.054 0.000 0.876 281 T N -2.854 111.788 114.554 0.147 0.000 3.077 281 T HA -0.031 4.286 4.350 -0.055 0.000 0.269 281 T C 1.720 176.540 174.700 0.199 0.000 1.146 281 T CA 0.495 62.705 62.100 0.183 0.000 1.091 281 T CB -1.127 67.912 68.868 0.285 0.000 0.892 281 T HN 0.080 nan 8.240 nan 0.000 0.533 282 L N -0.090 121.267 121.223 0.223 0.000 2.478 282 L HA 0.265 4.572 4.340 -0.055 0.000 0.223 282 L C 1.200 178.183 176.870 0.189 0.000 1.140 282 L CA 0.382 55.383 54.840 0.268 0.000 0.842 282 L CB -0.392 41.932 42.059 0.440 0.000 0.953 282 L HN 0.311 nan 8.230 nan 0.000 0.452 283 L N 0.943 122.243 121.223 0.128 0.000 2.416 283 L HA 0.095 4.402 4.340 -0.055 0.000 0.243 283 L C 1.608 178.489 176.870 0.020 0.000 1.373 283 L CA -0.413 54.440 54.840 0.021 0.000 1.227 283 L CB -0.059 42.013 42.059 0.022 0.000 1.428 283 L HN 0.107 nan 8.230 nan 0.000 0.425 284 A N 0.632 123.469 122.820 0.027 0.000 2.167 284 A HA 0.261 4.548 4.320 -0.055 0.000 0.214 284 A C 1.900 179.492 177.584 0.013 0.000 1.151 284 A CA 0.795 52.846 52.037 0.023 0.000 0.735 284 A CB -0.123 18.893 19.000 0.027 0.000 0.802 284 A HN 0.768 nan 8.150 nan 0.000 0.467 285 G N 0.054 108.865 108.800 0.018 0.000 2.199 285 G HA2 -0.307 3.620 3.960 -0.055 0.000 0.254 285 G HA3 -0.307 3.620 3.960 -0.055 0.000 0.254 285 G C 0.332 175.297 174.900 0.108 0.000 0.982 285 G CA 1.009 46.123 45.100 0.024 0.000 0.632 285 G HN 0.965 nan 8.290 nan 0.000 0.529 286 D N -0.669 119.799 120.400 0.114 0.000 2.538 286 D HA 0.199 4.806 4.640 -0.055 0.000 0.241 286 D C 1.012 177.373 176.300 0.101 0.000 1.297 286 D CA 0.498 54.582 54.000 0.140 0.000 0.804 286 D CB -0.458 40.378 40.800 0.059 0.000 1.122 286 D HN 0.482 nan 8.370 nan 0.000 0.519 287 K N -0.166 120.275 120.400 0.070 0.000 3.472 287 K HA -0.228 4.059 4.320 -0.055 0.000 0.315 287 K C 1.226 177.884 176.600 0.096 0.000 1.320 287 K CA 1.101 57.420 56.287 0.053 0.000 0.962 287 K CB -2.290 30.220 32.500 0.018 0.000 1.251 287 K HN 0.317 nan 8.250 nan 0.000 0.443 288 S N 0.537 116.272 115.700 0.058 0.000 2.469 288 S HA -0.065 4.372 4.470 -0.055 0.000 0.238 288 S C 1.357 176.014 174.600 0.095 0.000 0.998 288 S CA 0.846 59.060 58.200 0.024 0.000 0.957 288 S CB -0.131 62.982 63.200 -0.145 0.000 0.764 288 S HN 0.419 nan 8.310 nan 0.000 0.514 289 L N 2.373 123.678 121.223 0.137 0.000 2.791 289 L HA 0.272 4.579 4.340 -0.055 0.000 0.239 289 L C 2.028 179.048 176.870 0.251 0.000 1.203 289 L CA 0.282 55.234 54.840 0.186 0.000 1.002 289 L CB -0.289 41.876 42.059 0.176 0.000 1.295 289 L HN 0.427 nan 8.230 nan 0.000 0.504 290 S N -0.452 115.414 115.700 0.276 0.000 2.507 290 S HA -0.158 4.279 4.470 -0.055 0.000 0.235 290 S C 1.757 176.528 174.600 0.286 0.000 0.988 290 S CA 0.808 59.193 58.200 0.308 0.000 0.944 290 S CB -0.495 62.888 63.200 0.305 0.000 0.762 290 S HN 0.675 nan 8.310 nan 0.000 0.526 291 N N 2.133 121.003 118.700 0.282 0.000 2.272 291 N HA -0.124 4.583 4.740 -0.055 0.000 0.185 291 N C 1.514 177.159 175.510 0.225 0.000 1.014 291 N CA 1.487 54.688 53.050 0.251 0.000 0.870 291 N CB -0.773 37.846 38.487 0.220 0.000 0.975 291 N HN 0.428 nan 8.380 nan 0.000 0.433 292 V N 1.645 121.681 119.914 0.202 0.000 2.343 292 V HA -0.177 3.910 4.120 -0.055 0.000 0.247 292 V C 2.624 178.851 176.094 0.221 0.000 1.051 292 V CA 0.985 63.395 62.300 0.184 0.000 1.036 292 V CB -0.411 31.493 31.823 0.135 0.000 0.654 292 V HN 0.212 nan 8.190 nan 0.000 0.451 293 I N 0.927 121.615 120.570 0.198 0.000 2.142 293 I HA -0.225 3.912 4.170 -0.055 0.000 0.240 293 I C 2.789 179.028 176.117 0.202 0.000 1.078 293 I CA 1.991 63.401 61.300 0.183 0.000 1.343 293 I CB -1.846 36.260 38.000 0.177 0.000 1.046 293 I HN 0.307 nan 8.210 nan 0.000 0.405 294 A N 0.213 123.154 122.820 0.202 0.000 1.917 294 A HA -0.316 3.971 4.320 -0.055 0.000 0.219 294 A C 2.332 180.024 177.584 0.180 0.000 1.182 294 A CA 2.378 54.517 52.037 0.171 0.000 0.633 294 A CB -1.268 17.841 19.000 0.182 0.000 0.819 294 A HN 0.605 nan 8.150 nan 0.000 0.448 295 H N -0.477 118.672 119.070 0.131 0.000 2.321 295 H HA -0.103 4.402 4.556 -0.086 0.000 0.300 295 H C 2.006 177.423 175.328 0.149 0.000 1.087 295 H CA 1.915 58.033 56.048 0.116 0.000 1.319 295 H CB 0.078 29.923 29.762 0.138 0.000 1.379 295 H HN 0.393 nan 8.280 nan 0.000 0.501 296 E N 0.439 120.851 120.200 0.354 0.000 2.106 296 E HA -0.129 4.188 4.350 -0.055 0.000 0.192 296 E C 2.559 179.331 176.600 0.286 0.000 0.984 296 E CA 0.972 57.595 56.400 0.372 0.000 0.806 296 E CB -0.230 29.687 29.700 0.362 0.000 0.750 296 E HN 0.608 nan 8.360 nan 0.000 0.458 297 I N 1.144 121.817 120.570 0.172 0.000 2.163 297 I HA -0.284 3.853 4.170 -0.055 0.000 0.243 297 I C 2.262 178.520 176.117 0.235 0.000 1.085 297 I CA 1.116 62.418 61.300 0.004 0.000 1.347 297 I CB -0.225 37.697 38.000 -0.130 0.000 1.044 297 I HN -0.028 nan 8.210 nan 0.000 0.408 298 S N -0.633 115.186 115.700 0.197 0.000 2.400 298 S HA -0.213 4.224 4.470 -0.055 0.000 0.232 298 S C 1.883 176.650 174.600 0.279 0.000 1.025 298 S CA 0.988 59.341 58.200 0.255 0.000 0.993 298 S CB -0.511 62.714 63.200 0.040 0.000 0.808 298 S HN 0.435 nan 8.310 nan 0.000 0.478 299 H N 1.527 120.676 119.070 0.131 0.000 2.518 299 H HA 0.055 4.605 4.556 -0.011 0.000 0.292 299 H C 2.108 177.459 175.328 0.038 0.000 1.068 299 H CA 0.987 57.081 56.048 0.077 0.000 1.275 299 H CB -0.331 29.451 29.762 0.034 0.000 1.375 299 H HN 0.328 nan 8.280 nan 0.000 0.563 300 S N -0.488 115.288 115.700 0.126 0.000 2.469 300 S HA -0.133 4.304 4.470 -0.055 0.000 0.238 300 S C 1.631 176.058 174.600 -0.288 0.000 0.998 300 S CA 0.622 58.681 58.200 -0.234 0.000 0.957 300 S CB 0.027 63.017 63.200 -0.350 0.000 0.764 300 S HN 0.544 nan 8.310 nan 0.000 0.514 301 W N 1.298 122.709 121.300 0.184 0.000 3.103 301 W HA 0.150 4.779 4.660 -0.051 0.000 0.258 301 W C 0.773 177.327 176.519 0.059 0.000 1.001 301 W CA 0.410 57.819 57.345 0.107 0.000 1.940 301 W CB -1.127 28.377 29.460 0.073 0.000 1.116 301 W HN 0.161 nan 8.180 nan 0.000 0.600 302 T N -0.503 114.259 114.554 0.347 0.000 2.875 302 T HA 0.562 4.879 4.350 -0.055 0.000 0.307 302 T C 0.665 175.527 174.700 0.270 0.000 1.013 302 T CA 0.607 62.843 62.100 0.226 0.000 0.970 302 T CB 0.776 69.789 68.868 0.243 0.000 0.986 302 T HN 0.412 nan 8.240 nan 0.000 0.536 303 G N 4.409 113.324 108.800 0.192 0.000 3.031 303 G HA2 -0.250 3.677 3.960 -0.055 0.000 0.198 303 G HA3 -0.250 3.677 3.960 -0.055 0.000 0.198 303 G C 0.966 175.949 174.900 0.138 0.000 1.242 303 G CA -0.063 45.174 45.100 0.228 0.000 0.878 303 G HN 0.545 nan 8.290 nan 0.000 0.493 304 N N 0.563 119.318 118.700 0.092 0.000 2.368 304 N HA 0.301 5.008 4.740 -0.055 0.000 0.176 304 N C 2.186 177.804 175.510 0.180 0.000 1.021 304 N CA 1.035 54.102 53.050 0.028 0.000 0.888 304 N CB 0.000 38.351 38.487 -0.227 0.000 0.995 304 N HN 0.499 nan 8.380 nan 0.000 0.437 305 L N -0.164 121.112 121.223 0.089 0.000 2.185 305 L HA 0.197 4.504 4.340 -0.055 0.000 0.198 305 L C 0.124 176.902 176.870 -0.152 0.000 1.079 305 L CA 0.375 55.142 54.840 -0.123 0.000 0.780 305 L CB 0.028 41.931 42.059 -0.259 0.000 0.955 305 L HN -0.160 nan 8.230 nan 0.000 0.462 306 V N 0.728 120.564 119.914 -0.129 0.000 2.406 306 V HA 0.247 4.334 4.120 -0.055 0.000 0.272 306 V C -0.233 175.809 176.094 -0.086 0.000 1.043 306 V CA -0.146 62.052 62.300 -0.170 0.000 0.915 306 V CB 0.943 32.556 31.823 -0.349 0.000 0.988 306 V HN 0.225 nan 8.190 nan 0.000 0.466 307 T N 4.720 119.224 114.554 -0.083 0.000 2.861 307 T HA 0.330 4.647 4.350 -0.055 0.000 0.287 307 T C 0.015 174.653 174.700 -0.103 0.000 1.003 307 T CA -0.739 61.341 62.100 -0.032 0.000 0.977 307 T CB 0.990 69.865 68.868 0.012 0.000 0.996 307 T HN 0.863 nan 8.240 nan 0.000 0.448 308 N N 2.467 121.099 118.700 -0.112 0.000 2.411 308 N HA 0.007 4.714 4.740 -0.055 0.000 0.261 308 N C 0.857 176.226 175.510 -0.235 0.000 1.248 308 N CA -0.300 52.647 53.050 -0.170 0.000 0.885 308 N CB 1.300 39.714 38.487 -0.122 0.000 1.062 308 N HN 0.553 nan 8.380 nan 0.000 0.471 309 K N 0.993 121.281 120.400 -0.187 0.000 2.057 309 K HA -0.116 4.171 4.320 -0.055 0.000 0.207 309 K C 0.787 177.272 176.600 -0.191 0.000 1.049 309 K CA 1.566 57.756 56.287 -0.162 0.000 0.931 309 K CB 0.077 32.499 32.500 -0.130 0.000 0.714 309 K HN 0.877 nan 8.250 nan 0.000 0.440 310 T N -5.240 109.233 114.554 -0.135 0.000 2.838 310 T HA 0.215 4.532 4.350 -0.055 0.000 0.292 310 T C -0.058 174.478 174.700 -0.273 0.000 1.113 310 T CA -0.907 61.057 62.100 -0.228 0.000 1.008 310 T CB 0.312 69.186 68.868 0.011 0.000 1.259 310 T HN 0.283 nan 8.240 nan 0.000 0.520 311 W N 0.165 121.476 121.300 0.018 0.000 2.937 311 W HA 0.161 4.776 4.660 -0.075 0.000 0.245 311 W C 1.188 177.700 176.519 -0.012 0.000 1.306 311 W CA -0.181 57.138 57.345 -0.043 0.000 1.470 311 W CB -0.145 29.211 29.460 -0.175 0.000 1.132 311 W HN 0.696 nan 8.180 nan 0.000 0.675 312 D N -1.073 119.383 120.400 0.093 0.000 2.218 312 D HA -0.147 4.460 4.640 -0.055 0.000 0.204 312 D C 1.320 177.524 176.300 -0.160 0.000 0.976 312 D CA 1.322 55.273 54.000 -0.082 0.000 0.853 312 D CB -0.307 40.338 40.800 -0.258 0.000 0.939 312 D HN 0.347 nan 8.370 nan 0.000 0.481 313 H N -1.039 118.155 119.070 0.206 0.000 2.486 313 H HA 0.073 4.595 4.556 -0.057 0.000 0.284 313 H C 1.073 176.468 175.328 0.112 0.000 1.103 313 H CA -0.426 55.727 56.048 0.175 0.000 1.089 313 H CB -0.126 29.657 29.762 0.034 0.000 1.603 313 H HN 0.038 nan 8.280 nan 0.000 0.557 314 F N 2.607 122.646 119.950 0.148 0.000 2.147 314 F HA -0.285 4.192 4.527 -0.083 0.000 0.301 314 F C 2.399 178.246 175.800 0.078 0.000 1.084 314 F CA 1.399 59.491 58.000 0.152 0.000 1.268 314 F CB -0.354 38.784 39.000 0.229 0.000 1.009 314 F HN 0.414 nan 8.300 nan 0.000 0.486 315 W N 0.882 122.181 121.300 -0.002 0.000 2.331 315 W HA -0.259 4.371 4.660 -0.051 0.000 0.291 315 W C 1.684 178.139 176.519 -0.106 0.000 1.214 315 W CA 1.362 58.620 57.345 -0.145 0.000 1.228 315 W CB -1.518 27.894 29.460 -0.080 0.000 1.135 315 W HN 0.152 nan 8.180 nan 0.000 0.537 316 L N 1.490 122.111 121.223 -1.003 0.000 1.989 316 L HA -0.312 3.996 4.340 -0.055 0.000 0.211 316 L C 2.637 179.344 176.870 -0.272 0.000 1.071 316 L CA 2.194 56.489 54.840 -0.908 0.000 0.749 316 L CB -1.291 40.352 42.059 -0.692 0.000 0.890 316 L HN -0.009 nan 8.230 nan 0.000 0.431 317 N N -0.356 118.238 118.700 -0.176 0.000 2.036 317 N HA -0.201 4.506 4.740 -0.055 0.000 0.195 317 N C 1.822 177.311 175.510 -0.035 0.000 1.037 317 N CA 1.446 54.486 53.050 -0.016 0.000 0.855 317 N CB -0.166 38.352 38.487 0.051 0.000 1.033 317 N HN 0.290 nan 8.380 nan 0.000 0.423 318 E N -0.564 119.450 120.200 -0.310 0.000 2.060 318 E HA 0.083 4.400 4.350 -0.055 0.000 0.189 318 E C 2.118 178.668 176.600 -0.084 0.000 0.974 318 E CA 0.854 57.024 56.400 -0.383 0.000 0.808 318 E CB -0.810 28.184 29.700 -1.176 0.000 0.768 318 E HN 0.403 nan 8.360 nan 0.000 0.453 319 G N 0.768 109.575 108.800 0.013 0.000 2.421 319 G HA2 -0.268 3.659 3.960 -0.055 0.000 0.216 319 G HA3 -0.268 3.659 3.960 -0.055 0.000 0.216 319 G C 1.262 176.268 174.900 0.177 0.000 1.171 319 G CA 1.057 46.270 45.100 0.189 0.000 0.775 319 G HN 0.320 nan 8.290 nan 0.000 0.543 320 H N -0.112 119.029 119.070 0.119 0.000 2.421 320 H HA 0.011 4.531 4.556 -0.059 0.000 0.298 320 H C 2.869 178.332 175.328 0.224 0.000 1.087 320 H CA 1.733 57.901 56.048 0.200 0.000 1.330 320 H CB -0.049 29.794 29.762 0.134 0.000 1.388 320 H HN 0.290 nan 8.280 nan 0.000 0.526 321 T N -0.357 114.285 114.554 0.146 0.000 2.812 321 T HA -0.100 4.217 4.350 -0.055 0.000 0.264 321 T C 2.289 177.009 174.700 0.034 0.000 1.042 321 T CA 1.115 63.148 62.100 -0.112 0.000 1.140 321 T CB -0.321 68.078 68.868 -0.782 0.000 0.870 321 T HN 0.091 nan 8.240 nan 0.000 0.445 322 V N 0.645 120.699 119.914 0.233 0.000 2.343 322 V HA -0.188 3.899 4.120 -0.055 0.000 0.247 322 V C 2.015 178.327 176.094 0.363 0.000 1.051 322 V CA 1.607 64.103 62.300 0.326 0.000 1.036 322 V CB -0.730 31.292 31.823 0.332 0.000 0.654 322 V HN 0.494 nan 8.190 nan 0.000 0.451 323 Y N 0.188 120.757 120.300 0.448 0.000 2.128 323 Y HA -0.232 4.283 4.550 -0.059 0.000 0.284 323 Y C 2.267 178.397 175.900 0.383 0.000 1.154 323 Y CA 1.771 60.171 58.100 0.500 0.000 1.149 323 Y CB -0.174 38.516 38.460 0.383 0.000 0.976 323 Y HN 0.115 nan 8.280 nan 0.000 0.505 324 L N -0.009 121.439 121.223 0.375 0.000 2.027 324 L HA -0.202 4.105 4.340 -0.055 0.000 0.206 324 L C 2.578 179.537 176.870 0.149 0.000 1.074 324 L CA 1.764 56.754 54.840 0.250 0.000 0.745 324 L CB -0.644 41.537 42.059 0.204 0.000 0.898 324 L HN 0.330 nan 8.230 nan 0.000 0.433 325 E N 0.552 120.830 120.200 0.131 0.000 2.086 325 E HA -0.317 4.000 4.350 -0.055 0.000 0.205 325 E C 2.257 178.911 176.600 0.090 0.000 1.027 325 E CA 1.825 58.299 56.400 0.124 0.000 0.830 325 E CB -0.006 29.800 29.700 0.177 0.000 0.751 325 E HN 0.403 nan 8.360 nan 0.000 0.456 326 R N -0.983 119.523 120.500 0.010 0.000 2.148 326 R HA -0.059 4.248 4.340 -0.055 0.000 0.223 326 R C 2.529 178.788 176.300 -0.069 0.000 1.088 326 R CA 0.936 56.986 56.100 -0.083 0.000 0.985 326 R CB -0.243 29.910 30.300 -0.245 0.000 0.880 326 R HN 0.362 nan 8.270 nan 0.000 0.451 327 H N 0.726 119.770 119.070 -0.044 0.000 2.357 327 H HA -0.039 4.483 4.556 -0.057 0.000 0.301 327 H C 2.149 177.492 175.328 0.025 0.000 1.082 327 H CA 1.337 57.368 56.048 -0.028 0.000 1.342 327 H CB -0.009 29.706 29.762 -0.078 0.000 1.389 327 H HN 0.148 nan 8.280 nan 0.000 0.511 328 I N -0.274 120.391 120.570 0.158 0.000 2.179 328 I HA -0.308 3.829 4.170 -0.055 0.000 0.242 328 I C 2.712 178.902 176.117 0.123 0.000 1.088 328 I CA 0.974 62.336 61.300 0.104 0.000 1.357 328 I CB -0.248 37.804 38.000 0.086 0.000 1.051 328 I HN 0.213 nan 8.210 nan 0.000 0.409 329 C N 0.746 120.161 119.300 0.193 0.000 2.446 329 C HA -0.080 4.347 4.460 -0.055 0.000 0.277 329 C C 2.992 178.203 174.990 0.369 0.000 1.275 329 C CA 1.001 60.224 59.018 0.342 0.000 1.727 329 C CB -1.708 26.286 27.740 0.425 0.000 2.010 329 C HN 0.682 nan 8.230 nan 0.000 0.486 330 G N 0.274 109.236 108.800 0.271 0.000 2.440 330 G HA2 -0.288 3.639 3.960 -0.055 0.000 0.218 330 G HA3 -0.288 3.639 3.960 -0.055 0.000 0.218 330 G C 1.666 176.670 174.900 0.173 0.000 1.154 330 G CA 1.222 46.475 45.100 0.254 0.000 0.767 330 G HN 0.520 nan 8.290 nan 0.000 0.552 331 R N 0.171 120.740 120.500 0.116 0.000 2.075 331 R HA 0.128 4.435 4.340 -0.055 0.000 0.232 331 R C 2.552 178.811 176.300 -0.068 0.000 1.126 331 R CA 1.079 57.202 56.100 0.038 0.000 0.963 331 R CB -0.622 29.693 30.300 0.026 0.000 0.858 331 R HN 0.400 nan 8.270 nan 0.000 0.435 332 L N -1.124 119.993 121.223 -0.176 0.000 2.056 332 L HA -0.041 4.266 4.340 -0.055 0.000 0.207 332 L C 1.229 177.653 176.870 -0.744 0.000 1.078 332 L CA 1.132 55.637 54.840 -0.558 0.000 0.749 332 L CB -0.125 41.404 42.059 -0.884 0.000 0.901 332 L HN 0.190 nan 8.230 nan 0.000 0.433 333 F N -1.021 118.927 119.950 -0.005 0.000 2.706 333 F HA 0.465 4.957 4.527 -0.059 0.000 0.313 333 F C 0.939 176.726 175.800 -0.022 0.000 1.096 333 F CA 0.040 57.971 58.000 -0.115 0.000 1.219 333 F CB 0.530 39.269 39.000 -0.435 0.000 1.051 333 F HN 0.006 nan 8.300 nan 0.000 0.568 334 G N 0.772 109.693 108.800 0.202 0.000 2.525 334 G HA2 -0.107 3.820 3.960 -0.055 0.000 0.685 334 G HA3 -0.107 3.820 3.960 -0.055 0.000 0.685 334 G C 0.050 175.095 174.900 0.242 0.000 1.285 334 G CA -0.371 44.836 45.100 0.179 0.000 0.849 334 G HN 0.027 nan 8.290 nan 0.000 0.653 335 E N 0.332 120.648 120.200 0.193 0.000 2.153 335 E HA -0.059 4.258 4.350 -0.055 0.000 0.194 335 E C 2.265 179.014 176.600 0.247 0.000 0.988 335 E CA 2.191 58.727 56.400 0.225 0.000 0.811 335 E CB -0.101 29.704 29.700 0.175 0.000 0.746 335 E HN 0.596 nan 8.360 nan 0.000 0.466 336 K N -0.801 119.708 120.400 0.182 0.000 2.097 336 K HA -0.137 4.151 4.320 -0.055 0.000 0.206 336 K C 1.956 178.741 176.600 0.308 0.000 1.049 336 K CA 1.274 57.672 56.287 0.186 0.000 0.933 336 K CB -0.325 32.253 32.500 0.130 0.000 0.717 336 K HN 0.158 nan 8.250 nan 0.000 0.442 337 F N 2.017 122.053 119.950 0.144 0.000 2.113 337 F HA -0.126 4.366 4.527 -0.057 0.000 0.297 337 F C 2.454 178.386 175.800 0.221 0.000 1.103 337 F CA 1.281 59.367 58.000 0.143 0.000 1.248 337 F CB -0.180 38.866 39.000 0.077 0.000 0.999 337 F HN -0.137 nan 8.300 nan 0.000 0.475 338 R N -0.555 120.075 120.500 0.215 0.000 2.094 338 R HA -0.235 4.072 4.340 -0.055 0.000 0.239 338 R C 2.464 178.782 176.300 0.030 0.000 1.137 338 R CA 2.254 58.389 56.100 0.058 0.000 0.943 338 R CB -0.809 29.552 30.300 0.102 0.000 0.850 338 R HN 0.441 nan 8.270 nan 0.000 0.433 339 H N -1.197 117.926 119.070 0.089 0.000 2.352 339 H HA -0.186 4.338 4.556 -0.054 0.000 0.299 339 H C 2.026 177.445 175.328 0.151 0.000 1.097 339 H CA 1.733 57.887 56.048 0.177 0.000 1.311 339 H CB -0.259 29.667 29.762 0.273 0.000 1.377 339 H HN 0.286 nan 8.280 nan 0.000 0.504 340 F N 2.196 122.191 119.950 0.075 0.000 2.095 340 F HA -0.232 4.262 4.527 -0.056 0.000 0.298 340 F C 1.920 177.620 175.800 -0.167 0.000 1.104 340 F CA 1.851 59.829 58.000 -0.038 0.000 1.232 340 F CB -0.448 38.514 39.000 -0.063 0.000 0.987 340 F HN 0.043 nan 8.300 nan 0.000 0.475 341 N N 0.159 118.663 118.700 -0.326 0.000 2.142 341 N HA -0.109 4.598 4.740 -0.055 0.000 0.186 341 N C 2.048 177.305 175.510 -0.421 0.000 1.023 341 N CA 0.958 53.734 53.050 -0.456 0.000 0.852 341 N CB -0.385 37.835 38.487 -0.444 0.000 0.998 341 N HN 0.407 nan 8.380 nan 0.000 0.424 342 A N 1.189 123.798 122.820 -0.352 0.000 1.883 342 A HA -0.152 4.135 4.320 -0.055 0.000 0.217 342 A C 2.126 179.651 177.584 -0.099 0.000 1.186 342 A CA 1.200 53.069 52.037 -0.280 0.000 0.624 342 A CB -0.799 18.056 19.000 -0.242 0.000 0.822 342 A HN 0.268 nan 8.150 nan 0.000 0.444 343 L N 0.097 121.181 121.223 -0.231 0.000 2.056 343 L HA 0.031 4.338 4.340 -0.055 0.000 0.207 343 L C 2.416 179.078 176.870 -0.347 0.000 1.078 343 L CA 2.330 56.813 54.840 -0.594 0.000 0.749 343 L CB -1.233 40.513 42.059 -0.522 0.000 0.901 343 L HN 0.308 nan 8.230 nan 0.000 0.433 344 G N -0.800 107.757 108.800 -0.405 0.000 2.469 344 G HA2 -0.293 3.634 3.960 -0.055 0.000 0.219 344 G HA3 -0.293 3.634 3.960 -0.055 0.000 0.219 344 G C 1.535 176.313 174.900 -0.204 0.000 1.150 344 G CA 0.727 45.618 45.100 -0.348 0.000 0.763 344 G HN 0.612 nan 8.290 nan 0.000 0.561 345 G N -0.133 108.545 108.800 -0.204 0.000 2.440 345 G HA2 -0.270 3.657 3.960 -0.055 0.000 0.218 345 G HA3 -0.270 3.657 3.960 -0.055 0.000 0.218 345 G C 1.608 176.512 174.900 0.007 0.000 1.154 345 G CA 0.933 45.956 45.100 -0.129 0.000 0.767 345 G HN 0.447 nan 8.290 nan 0.000 0.552 346 W N 2.076 123.307 121.300 -0.116 0.000 2.363 346 W HA -0.077 4.550 4.660 -0.055 0.000 0.296 346 W C 2.230 178.697 176.519 -0.087 0.000 1.212 346 W CA 1.570 58.879 57.345 -0.060 0.000 1.260 346 W CB -0.519 28.866 29.460 -0.125 0.000 1.131 346 W HN 0.219 nan 8.180 nan 0.000 0.530 347 G N 0.545 109.369 108.800 0.039 0.000 2.422 347 G HA2 -0.283 3.644 3.960 -0.055 0.000 0.218 347 G HA3 -0.283 3.644 3.960 -0.055 0.000 0.218 347 G C 1.378 176.216 174.900 -0.103 0.000 1.146 347 G CA 0.906 45.986 45.100 -0.034 0.000 0.769 347 G HN 0.205 nan 8.290 nan 0.000 0.547 348 E N 0.029 120.167 120.200 -0.103 0.000 2.106 348 E HA -0.061 4.256 4.350 -0.055 0.000 0.192 348 E C 2.477 179.004 176.600 -0.123 0.000 0.984 348 E CA 0.436 56.777 56.400 -0.098 0.000 0.806 348 E CB -0.397 29.251 29.700 -0.087 0.000 0.750 348 E HN 0.389 nan 8.360 nan 0.000 0.458 349 L N 1.612 122.729 121.223 -0.177 0.000 2.046 349 L HA -0.198 4.109 4.340 -0.055 0.000 0.208 349 L C 2.196 178.891 176.870 -0.292 0.000 1.077 349 L CA 1.751 56.447 54.840 -0.241 0.000 0.747 349 L CB -0.491 41.349 42.059 -0.364 0.000 0.896 349 L HN 0.056 nan 8.230 nan 0.000 0.432 350 Q N -0.659 118.921 119.800 -0.366 0.000 2.061 350 Q HA -0.233 4.074 4.340 -0.055 0.000 0.204 350 Q C 1.987 177.898 176.000 -0.148 0.000 0.984 350 Q CA 1.833 57.480 55.803 -0.260 0.000 0.846 350 Q CB -0.276 28.352 28.738 -0.183 0.000 0.902 350 Q HN 0.573 nan 8.270 nan 0.000 0.421 351 N N 0.128 118.753 118.700 -0.125 0.000 2.043 351 N HA -0.132 4.575 4.740 -0.055 0.000 0.193 351 N C 1.880 177.331 175.510 -0.098 0.000 1.037 351 N CA 1.528 54.519 53.050 -0.098 0.000 0.851 351 N CB -0.571 37.865 38.487 -0.084 0.000 1.027 351 N HN 0.050 nan 8.380 nan 0.000 0.422 352 S N 0.223 115.875 115.700 -0.081 0.000 2.359 352 S HA -0.067 4.371 4.470 -0.055 0.000 0.224 352 S C 2.210 176.837 174.600 0.045 0.000 1.035 352 S CA 0.875 59.055 58.200 -0.033 0.000 1.018 352 S CB -0.324 62.917 63.200 0.069 0.000 0.876 352 S HN 0.100 nan 8.310 nan 0.000 0.448 353 V N 1.554 121.478 119.914 0.017 0.000 2.358 353 V HA -0.148 3.939 4.120 -0.055 0.000 0.246 353 V C 2.352 178.455 176.094 0.015 0.000 1.047 353 V CA 1.716 64.038 62.300 0.037 0.000 1.035 353 V CB -0.481 31.305 31.823 -0.061 0.000 0.658 353 V HN 0.398 nan 8.190 nan 0.000 0.452 354 K N -0.271 120.106 120.400 -0.039 0.000 2.026 354 K HA -0.190 4.098 4.320 -0.055 0.000 0.208 354 K C 2.208 178.771 176.600 -0.061 0.000 1.048 354 K CA 2.057 58.316 56.287 -0.047 0.000 0.929 354 K CB -0.335 32.128 32.500 -0.062 0.000 0.713 354 K HN 0.485 nan 8.250 nan 0.000 0.439 355 T N 0.437 114.922 114.554 -0.116 0.000 2.674 355 T HA -0.128 4.189 4.350 -0.055 0.000 0.265 355 T C 1.532 176.103 174.700 -0.215 0.000 1.039 355 T CA 1.632 63.606 62.100 -0.210 0.000 1.150 355 T CB -0.351 68.305 68.868 -0.352 0.000 0.864 355 T HN 0.117 nan 8.240 nan 0.000 0.427 356 F N 1.392 121.266 119.950 -0.128 0.000 2.146 356 F HA 0.282 4.774 4.527 -0.058 0.000 0.298 356 F C 1.790 177.521 175.800 -0.115 0.000 1.096 356 F CA 0.922 58.782 58.000 -0.234 0.000 1.275 356 F CB -0.636 38.181 39.000 -0.305 0.000 1.008 356 F HN 0.415 nan 8.300 nan 0.000 0.480 357 G N 0.062 108.943 108.800 0.135 0.000 2.885 357 G HA2 -0.100 3.827 3.960 -0.055 0.000 0.685 357 G HA3 -0.100 3.827 3.960 -0.055 0.000 0.685 357 G C 0.456 175.418 174.900 0.102 0.000 1.216 357 G CA -0.181 44.978 45.100 0.097 0.000 0.790 357 G HN 0.368 nan 8.290 nan 0.000 0.631 358 E N -0.157 120.071 120.200 0.046 0.000 2.409 358 E HA -0.122 4.195 4.350 -0.055 0.000 0.198 358 E C 1.673 178.283 176.600 0.017 0.000 1.024 358 E CA 1.698 58.109 56.400 0.018 0.000 0.861 358 E CB -0.100 29.594 29.700 -0.009 0.000 0.788 358 E HN 0.889 nan 8.360 nan 0.000 0.521 359 T N -2.796 111.776 114.554 0.030 0.000 3.054 359 T HA 0.041 4.358 4.350 -0.055 0.000 0.255 359 T C 0.320 175.020 174.700 0.000 0.000 1.035 359 T CA -0.379 61.724 62.100 0.005 0.000 0.941 359 T CB -0.440 68.421 68.868 -0.012 0.000 1.026 359 T HN 0.263 nan 8.240 nan 0.000 0.533 360 H N 2.965 122.000 119.070 -0.058 0.000 2.964 360 H HA 0.174 4.697 4.556 -0.055 0.000 0.328 360 H C -1.591 173.643 175.328 -0.158 0.000 1.030 360 H CA -1.091 54.882 56.048 -0.126 0.000 1.445 360 H CB 1.009 30.710 29.762 -0.101 0.000 1.449 360 H HN -0.070 nan 8.280 nan 0.000 0.581 361 P HA -0.226 nan 4.420 nan 0.000 0.216 361 P C 0.729 178.105 177.300 0.127 0.000 1.150 361 P CA 1.231 64.238 63.100 -0.155 0.000 0.843 361 P CB 0.088 31.621 31.700 -0.279 0.000 0.787 362 F N -0.571 119.403 119.950 0.039 0.000 2.722 362 F HA -0.009 4.489 4.527 -0.048 0.000 0.298 362 F C 1.830 177.441 175.800 -0.316 0.000 1.175 362 F CA 1.022 58.885 58.000 -0.230 0.000 1.462 362 F CB -2.058 36.539 39.000 -0.672 0.000 1.111 362 F HN 0.074 nan 8.300 nan 0.000 0.592 363 T N -3.436 111.116 114.554 -0.003 0.000 3.069 363 T HA 0.131 4.448 4.350 -0.055 0.000 0.252 363 T C 0.662 175.354 174.700 -0.012 0.000 1.053 363 T CA -0.323 61.766 62.100 -0.018 0.000 0.964 363 T CB -0.087 68.786 68.868 0.009 0.000 1.005 363 T HN -0.013 nan 8.240 nan 0.000 0.532 364 K N 0.653 121.061 120.400 0.014 0.000 2.258 364 K HA 0.330 4.617 4.320 -0.055 0.000 0.264 364 K C 0.789 177.379 176.600 -0.016 0.000 1.007 364 K CA -0.601 55.690 56.287 0.007 0.000 0.941 364 K CB 1.031 33.567 32.500 0.061 0.000 0.966 364 K HN -0.073 nan 8.250 nan 0.000 0.480 365 L N 2.651 123.820 121.223 -0.091 0.000 1.988 365 L HA -0.061 4.246 4.340 -0.055 0.000 0.207 365 L C 0.284 177.102 176.870 -0.087 0.000 1.071 365 L CA 1.606 56.332 54.840 -0.190 0.000 0.744 365 L CB 0.247 42.026 42.059 -0.467 0.000 0.893 365 L HN 0.341 nan 8.230 nan 0.000 0.433 366 V N 1.230 121.111 119.914 -0.056 0.000 2.465 366 V HA 0.391 4.478 4.120 -0.055 0.000 0.279 366 V C -0.014 176.154 176.094 0.123 0.000 1.045 366 V CA -0.383 61.982 62.300 0.108 0.000 0.938 366 V CB 1.049 32.996 31.823 0.207 0.000 0.986 366 V HN 0.138 nan 8.190 nan 0.000 0.467 367 V N 0.969 120.939 119.914 0.094 0.000 3.019 367 V HA 0.732 4.819 4.120 -0.055 0.000 0.317 367 V C -0.745 175.391 176.094 0.070 0.000 1.094 367 V CA -0.828 61.529 62.300 0.094 0.000 1.000 367 V CB 2.202 34.072 31.823 0.078 0.000 1.060 367 V HN 0.745 nan 8.190 nan 0.000 0.443 368 D N 1.785 122.236 120.400 0.086 0.000 2.454 368 D HA 0.393 5.000 4.640 -0.055 0.000 0.225 368 D C 0.470 176.821 176.300 0.084 0.000 1.081 368 D CA -0.244 53.799 54.000 0.072 0.000 0.864 368 D CB 1.087 41.927 40.800 0.066 0.000 1.040 368 D HN 0.625 nan 8.370 nan 0.000 0.517 369 L N 2.507 123.773 121.223 0.071 0.000 2.627 369 L HA 0.098 4.405 4.340 -0.055 0.000 0.233 369 L C 0.734 177.666 176.870 0.103 0.000 1.144 369 L CA 0.102 54.983 54.840 0.069 0.000 0.892 369 L CB -0.262 41.827 42.059 0.051 0.000 1.039 369 L HN 0.295 nan 8.230 nan 0.000 0.442 370 T N 1.575 116.188 114.554 0.098 0.000 2.738 370 T HA -0.076 4.241 4.350 -0.055 0.000 0.277 370 T C 0.379 175.154 174.700 0.126 0.000 0.981 370 T CA 0.359 62.519 62.100 0.100 0.000 1.211 370 T CB -0.166 68.746 68.868 0.074 0.000 0.932 370 T HN 0.336 nan 8.240 nan 0.000 0.522 371 D N 0.985 121.487 120.400 0.170 0.000 2.981 371 D HA -0.142 4.465 4.640 -0.055 0.000 0.223 371 D C -0.297 176.151 176.300 0.247 0.000 1.151 371 D CA 0.667 54.800 54.000 0.223 0.000 0.827 371 D CB -0.810 40.072 40.800 0.137 0.000 1.101 371 D HN 0.396 nan 8.370 nan 0.000 0.426 372 I N 0.737 121.426 120.570 0.199 0.000 2.498 372 I HA 0.186 4.323 4.170 -0.055 0.000 0.290 372 I C 0.414 176.377 176.117 -0.257 0.000 1.032 372 I CA -0.792 60.529 61.300 0.036 0.000 1.073 372 I CB 1.910 39.956 38.000 0.078 0.000 1.251 372 I HN -0.222 nan 8.210 nan 0.000 0.426 373 D N 8.470 128.445 120.400 -0.708 0.000 2.371 373 D HA 0.172 4.779 4.640 -0.055 0.000 0.256 373 D C -1.716 174.283 176.300 -0.501 0.000 1.193 373 D CA -1.748 51.605 54.000 -1.077 0.000 0.881 373 D CB 1.808 41.989 40.800 -1.032 0.000 1.143 373 D HN 0.173 nan 8.370 nan 0.000 0.473 374 P HA -0.122 nan 4.420 nan 0.000 0.218 374 P C 0.602 177.713 177.300 -0.315 0.000 1.146 374 P CA 0.848 63.711 63.100 -0.395 0.000 0.813 374 P CB 0.351 31.724 31.700 -0.545 0.000 0.778 375 D N -1.296 118.946 120.400 -0.263 0.000 2.178 375 D HA -0.074 4.533 4.640 -0.055 0.000 0.202 375 D C 1.920 178.185 176.300 -0.058 0.000 0.974 375 D CA 0.859 54.782 54.000 -0.129 0.000 0.841 375 D CB -0.464 40.299 40.800 -0.062 0.000 0.953 375 D HN 0.033 nan 8.370 nan 0.000 0.478 376 V N 0.905 120.750 119.914 -0.115 0.000 2.488 376 V HA -0.068 4.019 4.120 -0.055 0.000 0.246 376 V C 2.324 178.387 176.094 -0.052 0.000 1.046 376 V CA 1.514 63.802 62.300 -0.020 0.000 1.053 376 V CB -0.369 31.455 31.823 0.002 0.000 0.679 376 V HN 0.158 nan 8.190 nan 0.000 0.458 377 A N -1.400 121.191 122.820 -0.381 0.000 2.123 377 A HA 0.004 4.291 4.320 -0.055 0.000 0.214 377 A C 1.120 178.501 177.584 -0.338 0.000 1.152 377 A CA 0.004 51.489 52.037 -0.920 0.000 0.728 377 A CB -0.456 17.870 19.000 -1.123 0.000 0.814 377 A HN 0.538 nan 8.150 nan 0.000 0.464 378 Y N 2.121 122.307 120.300 -0.191 0.000 2.717 378 Y HA 0.270 4.787 4.550 -0.055 0.000 0.330 378 Y C 0.709 176.711 175.900 0.170 0.000 1.217 378 Y CA 0.653 58.757 58.100 0.007 0.000 1.506 378 Y CB 0.352 38.819 38.460 0.012 0.000 1.268 378 Y HN 0.410 nan 8.280 nan 0.000 0.561 379 S N 1.337 116.775 115.700 -0.436 0.000 2.714 379 S HA 0.240 4.677 4.470 -0.055 0.000 0.280 379 S C 0.152 174.640 174.600 -0.187 0.000 1.200 379 S CA -0.323 57.765 58.200 -0.187 0.000 0.900 379 S CB 0.822 64.193 63.200 0.285 0.000 1.235 379 S HN 0.460 nan 8.310 nan 0.000 0.512 380 S N 0.181 115.861 115.700 -0.034 0.000 2.481 380 S HA 0.014 4.451 4.470 -0.055 0.000 0.231 380 S C 1.805 176.511 174.600 0.176 0.000 0.996 380 S CA 0.931 59.144 58.200 0.022 0.000 0.942 380 S CB -0.570 62.608 63.200 -0.038 0.000 0.768 380 S HN 0.531 nan 8.310 nan 0.000 0.520 381 V N 3.290 123.291 119.914 0.146 0.000 2.233 381 V HA -0.150 3.937 4.120 -0.055 0.000 0.247 381 V C -0.468 175.705 176.094 0.132 0.000 1.050 381 V CA 1.883 64.250 62.300 0.112 0.000 1.010 381 V CB -1.669 30.199 31.823 0.076 0.000 0.637 381 V HN 0.357 nan 8.190 nan 0.000 0.444 382 P HA -0.174 nan 4.420 nan 0.000 0.218 382 P C 1.270 178.593 177.300 0.038 0.000 1.148 382 P CA 1.750 64.900 63.100 0.084 0.000 0.822 382 P CB -0.141 31.562 31.700 0.006 0.000 0.784 383 Y N 0.731 121.057 120.300 0.043 0.000 2.089 383 Y HA -0.141 4.364 4.550 -0.075 0.000 0.282 383 Y C 2.718 178.713 175.900 0.159 0.000 1.139 383 Y CA 1.447 59.599 58.100 0.086 0.000 1.123 383 Y CB -1.045 37.433 38.460 0.030 0.000 0.980 383 Y HN -0.062 nan 8.280 nan 0.000 0.493 384 E N -0.111 120.268 120.200 0.298 0.000 2.140 384 E HA -0.069 4.248 4.350 -0.055 0.000 0.191 384 E C 2.029 178.792 176.600 0.272 0.000 0.973 384 E CA 0.475 57.027 56.400 0.253 0.000 0.829 384 E CB -0.173 29.594 29.700 0.112 0.000 0.781 384 E HN 0.371 nan 8.360 nan 0.000 0.466 385 K N 0.561 121.062 120.400 0.169 0.000 2.057 385 K HA -0.073 4.214 4.320 -0.055 0.000 0.206 385 K C 2.101 178.812 176.600 0.185 0.000 1.050 385 K CA 1.217 57.597 56.287 0.155 0.000 0.935 385 K CB -0.262 32.260 32.500 0.036 0.000 0.715 385 K HN 0.120 nan 8.250 nan 0.000 0.439 386 G N 0.874 109.771 108.800 0.163 0.000 2.446 386 G HA2 -0.310 3.617 3.960 -0.055 0.000 0.217 386 G HA3 -0.310 3.617 3.960 -0.055 0.000 0.217 386 G C 1.341 176.382 174.900 0.235 0.000 1.168 386 G CA 0.904 46.136 45.100 0.221 0.000 0.771 386 G HN 0.409 nan 8.290 nan 0.000 0.551 387 F N 2.396 122.461 119.950 0.192 0.000 2.102 387 F HA 0.061 4.554 4.527 -0.056 0.000 0.298 387 F C 2.834 178.791 175.800 0.261 0.000 1.105 387 F CA 1.575 59.708 58.000 0.221 0.000 1.239 387 F CB -0.323 38.803 39.000 0.211 0.000 0.991 387 F HN 0.237 nan 8.300 nan 0.000 0.474 388 A N 0.673 123.741 122.820 0.412 0.000 1.917 388 A HA -0.225 4.062 4.320 -0.055 0.000 0.219 388 A C 2.126 179.806 177.584 0.160 0.000 1.182 388 A CA 1.879 54.202 52.037 0.476 0.000 0.633 388 A CB -1.400 18.079 19.000 0.799 0.000 0.819 388 A HN 0.548 nan 8.150 nan 0.000 0.448 389 L N -0.150 121.037 121.223 -0.060 0.000 2.013 389 L HA -0.176 4.131 4.340 -0.055 0.000 0.212 389 L C 2.306 178.901 176.870 -0.458 0.000 1.073 389 L CA 1.986 56.416 54.840 -0.684 0.000 0.753 389 L CB -0.586 41.116 42.059 -0.595 0.000 0.890 389 L HN 0.428 nan 8.230 nan 0.000 0.432 390 L N -2.044 118.979 121.223 -0.333 0.000 2.093 390 L HA -0.193 4.114 4.340 -0.055 0.000 0.208 390 L C 2.423 178.907 176.870 -0.643 0.000 1.085 390 L CA 1.080 55.627 54.840 -0.489 0.000 0.755 390 L CB -0.713 41.081 42.059 -0.442 0.000 0.904 390 L HN 0.274 nan 8.230 nan 0.000 0.435 391 F N 0.024 119.578 119.950 -0.661 0.000 2.113 391 F HA -0.260 4.236 4.527 -0.052 0.000 0.297 391 F C 2.596 178.141 175.800 -0.425 0.000 1.103 391 F CA 1.172 58.851 58.000 -0.536 0.000 1.248 391 F CB -0.660 37.944 39.000 -0.660 0.000 0.999 391 F HN 0.044 nan 8.300 nan 0.000 0.475 392 Y N 0.658 120.668 120.300 -0.483 0.000 2.128 392 Y HA -0.246 4.270 4.550 -0.056 0.000 0.284 392 Y C 2.047 177.587 175.900 -0.601 0.000 1.154 392 Y CA 2.050 59.838 58.100 -0.521 0.000 1.149 392 Y CB -0.829 37.377 38.460 -0.423 0.000 0.976 392 Y HN 0.125 nan 8.280 nan 0.000 0.505 393 L N 0.247 120.905 121.223 -0.942 0.000 2.056 393 L HA -0.195 4.112 4.340 -0.055 0.000 0.207 393 L C 2.632 178.889 176.870 -1.021 0.000 1.078 393 L CA 1.839 56.050 54.840 -1.049 0.000 0.749 393 L CB -0.766 40.782 42.059 -0.852 0.000 0.901 393 L HN 0.305 nan 8.230 nan 0.000 0.433 394 E N 0.271 119.774 120.200 -1.162 0.000 2.086 394 E HA -0.324 3.993 4.350 -0.055 0.000 0.200 394 E C 2.122 178.455 176.600 -0.446 0.000 1.012 394 E CA 1.872 57.844 56.400 -0.712 0.000 0.812 394 E CB -0.019 29.478 29.700 -0.337 0.000 0.743 394 E HN 0.568 nan 8.360 nan 0.000 0.453 395 Q N -0.279 119.191 119.800 -0.550 0.000 2.172 395 Q HA -0.106 4.201 4.340 -0.055 0.000 0.200 395 Q C 2.286 178.045 176.000 -0.402 0.000 0.964 395 Q CA 0.758 56.296 55.803 -0.443 0.000 0.855 395 Q CB 0.007 28.436 28.738 -0.516 0.000 0.918 395 Q HN 0.267 nan 8.270 nan 0.000 0.444 396 L N 0.160 121.051 121.223 -0.553 0.000 2.109 396 L HA -0.084 4.223 4.340 -0.055 0.000 0.207 396 L C 1.617 178.239 176.870 -0.413 0.000 1.086 396 L CA 1.569 56.097 54.840 -0.520 0.000 0.760 396 L CB 0.055 41.647 42.059 -0.778 0.000 0.910 396 L HN 0.158 nan 8.230 nan 0.000 0.437 397 L N -1.426 119.531 121.223 -0.443 0.000 2.607 397 L HA 0.344 4.652 4.340 -0.055 0.000 0.228 397 L C 1.093 177.853 176.870 -0.183 0.000 1.123 397 L CA 0.562 55.155 54.840 -0.412 0.000 0.890 397 L CB 0.087 41.713 42.059 -0.721 0.000 1.103 397 L HN 0.451 nan 8.230 nan 0.000 0.468 398 G N -0.879 107.841 108.800 -0.133 0.000 2.173 398 G HA2 0.130 4.057 3.960 -0.055 0.000 0.142 398 G HA3 0.130 4.057 3.960 -0.055 0.000 0.142 398 G C 0.420 175.331 174.900 0.018 0.000 1.019 398 G CA -0.347 44.731 45.100 -0.037 0.000 0.699 398 G HN 0.672 nan 8.290 nan 0.000 0.495 399 G N -0.632 108.171 108.800 0.006 0.000 2.603 399 G HA2 0.324 4.251 3.960 -0.055 0.000 0.686 399 G HA3 0.324 4.251 3.960 -0.055 0.000 0.686 399 G C -0.995 174.020 174.900 0.192 0.000 1.286 399 G CA 0.211 45.353 45.100 0.070 0.000 0.871 399 G HN 0.574 nan 8.290 nan 0.000 0.568 400 P HA -0.061 nan 4.420 nan 0.000 0.217 400 P C 1.343 178.815 177.300 0.287 0.000 1.150 400 P CA 1.823 65.150 63.100 0.378 0.000 0.832 400 P CB 0.051 32.010 31.700 0.432 0.000 0.787 401 E N -0.238 120.082 120.200 0.201 0.000 2.077 401 E HA -0.135 4.182 4.350 -0.055 0.000 0.193 401 E C 2.277 178.993 176.600 0.192 0.000 0.989 401 E CA 0.952 57.442 56.400 0.151 0.000 0.800 401 E CB -0.490 29.278 29.700 0.113 0.000 0.746 401 E HN 0.291 nan 8.360 nan 0.000 0.452 402 I N 0.118 120.833 120.570 0.242 0.000 2.233 402 I HA -0.231 3.906 4.170 -0.055 0.000 0.243 402 I C 2.204 178.592 176.117 0.452 0.000 1.093 402 I CA 0.802 62.291 61.300 0.315 0.000 1.380 402 I CB -0.080 38.101 38.000 0.301 0.000 1.067 402 I HN 0.020 nan 8.210 nan 0.000 0.413 403 F N 0.813 120.952 119.950 0.315 0.000 2.325 403 F HA -0.094 4.399 4.527 -0.057 0.000 0.299 403 F C 2.096 178.120 175.800 0.373 0.000 1.090 403 F CA 1.256 59.485 58.000 0.381 0.000 1.392 403 F CB -0.064 39.084 39.000 0.246 0.000 1.053 403 F HN -0.088 nan 8.300 nan 0.000 0.521 404 L N -0.763 120.669 121.223 0.348 0.000 2.201 404 L HA -0.114 4.193 4.340 -0.055 0.000 0.212 404 L C 2.683 179.584 176.870 0.051 0.000 1.105 404 L CA 1.097 56.039 54.840 0.170 0.000 0.775 404 L CB -1.295 40.786 42.059 0.036 0.000 0.913 404 L HN 0.268 nan 8.230 nan 0.000 0.440 405 G N -0.133 108.719 108.800 0.087 0.000 2.422 405 G HA2 -0.339 3.588 3.960 -0.055 0.000 0.218 405 G HA3 -0.339 3.588 3.960 -0.055 0.000 0.218 405 G C 1.458 176.251 174.900 -0.179 0.000 1.146 405 G CA 0.610 45.745 45.100 0.059 0.000 0.769 405 G HN 0.362 nan 8.290 nan 0.000 0.547 406 F N 0.815 120.424 119.950 -0.567 0.000 2.146 406 F HA 0.084 4.579 4.527 -0.054 0.000 0.298 406 F C 2.200 177.690 175.800 -0.518 0.000 1.096 406 F CA 0.974 58.280 58.000 -1.157 0.000 1.275 406 F CB -0.299 38.062 39.000 -1.066 0.000 1.008 406 F HN 0.089 nan 8.300 nan 0.000 0.480 407 L N 1.236 122.176 121.223 -0.472 0.000 2.046 407 L HA -0.190 4.117 4.340 -0.055 0.000 0.208 407 L C 2.515 179.277 176.870 -0.179 0.000 1.077 407 L CA 2.048 56.734 54.840 -0.257 0.000 0.747 407 L CB -1.036 41.066 42.059 0.072 0.000 0.896 407 L HN 0.238 nan 8.230 nan 0.000 0.432 408 K N -1.046 119.252 120.400 -0.170 0.000 2.057 408 K HA -0.132 4.155 4.320 -0.055 0.000 0.206 408 K C 1.942 178.447 176.600 -0.159 0.000 1.050 408 K CA 1.212 57.416 56.287 -0.137 0.000 0.935 408 K CB -0.153 32.288 32.500 -0.099 0.000 0.715 408 K HN 0.418 nan 8.250 nan 0.000 0.439 409 A N 0.269 122.969 122.820 -0.201 0.000 1.968 409 A HA -0.166 4.121 4.320 -0.055 0.000 0.217 409 A C 1.991 179.434 177.584 -0.234 0.000 1.169 409 A CA 1.150 53.120 52.037 -0.112 0.000 0.638 409 A CB -0.741 18.287 19.000 0.047 0.000 0.812 409 A HN 0.586 nan 8.150 nan 0.000 0.446 410 Y N 0.683 120.689 120.300 -0.489 0.000 2.145 410 Y HA -0.169 4.347 4.550 -0.058 0.000 0.286 410 Y C 2.197 177.876 175.900 -0.367 0.000 1.145 410 Y CA 1.916 59.670 58.100 -0.578 0.000 1.148 410 Y CB -0.497 37.517 38.460 -0.742 0.000 0.981 410 Y HN 0.044 nan 8.280 nan 0.000 0.507 411 V N 0.986 120.653 119.914 -0.413 0.000 2.295 411 V HA -0.264 3.823 4.120 -0.055 0.000 0.246 411 V C 2.542 178.445 176.094 -0.319 0.000 1.049 411 V CA 2.266 64.355 62.300 -0.352 0.000 1.024 411 V CB -0.687 31.088 31.823 -0.080 0.000 0.648 411 V HN 0.425 nan 8.190 nan 0.000 0.447 412 E N 0.722 120.760 120.200 -0.271 0.000 2.038 412 E HA -0.295 4.022 4.350 -0.055 0.000 0.195 412 E C 2.266 178.655 176.600 -0.352 0.000 1.000 412 E CA 2.037 58.296 56.400 -0.235 0.000 0.803 412 E CB -0.168 29.431 29.700 -0.168 0.000 0.750 412 E HN 0.535 nan 8.360 nan 0.000 0.448 413 K N -0.337 119.722 120.400 -0.568 0.000 2.063 413 K HA -0.139 4.148 4.320 -0.055 0.000 0.208 413 K C 1.400 177.465 176.600 -0.892 0.000 1.048 413 K CA 1.452 57.214 56.287 -0.874 0.000 0.928 413 K CB -0.369 31.188 32.500 -1.571 0.000 0.713 413 K HN 0.075 nan 8.250 nan 0.000 0.442 414 F N 0.601 120.255 119.950 -0.493 0.000 2.668 414 F HA 0.387 4.881 4.527 -0.056 0.000 0.301 414 F C 0.110 175.697 175.800 -0.354 0.000 1.106 414 F CA -0.558 57.195 58.000 -0.412 0.000 1.289 414 F CB 0.130 38.825 39.000 -0.510 0.000 1.006 414 F HN -0.249 nan 8.300 nan 0.000 0.535 415 S N 0.027 115.580 115.700 -0.245 0.000 2.552 415 S HA -0.008 4.429 4.470 -0.055 0.000 0.289 415 S C 0.099 174.527 174.600 -0.287 0.000 1.304 415 S CA 0.272 58.223 58.200 -0.415 0.000 1.063 415 S CB -0.283 62.586 63.200 -0.552 0.000 0.848 415 S HN 0.525 nan 8.310 nan 0.000 0.499 416 Y N -0.817 119.437 120.300 -0.076 0.000 4.668 416 Y HA -0.278 4.240 4.550 -0.054 0.000 0.234 416 Y C 0.448 176.323 175.900 -0.041 0.000 1.056 416 Y CA 0.707 58.767 58.100 -0.067 0.000 2.025 416 Y CB -1.934 36.469 38.460 -0.096 0.000 1.613 416 Y HN 0.472 nan 8.280 nan 0.000 0.653 417 K N -0.082 120.338 120.400 0.033 0.000 2.352 417 K HA 0.793 5.081 4.320 -0.055 0.000 0.240 417 K C -0.323 176.263 176.600 -0.023 0.000 1.017 417 K CA -0.934 55.372 56.287 0.032 0.000 0.851 417 K CB 2.072 34.621 32.500 0.081 0.000 1.261 417 K HN -0.106 nan 8.250 nan 0.000 0.451 418 S N 1.341 117.017 115.700 -0.040 0.000 2.502 418 S HA 0.576 5.013 4.470 -0.055 0.000 0.304 418 S C -0.581 173.935 174.600 -0.139 0.000 1.097 418 S CA -0.843 57.304 58.200 -0.089 0.000 1.045 418 S CB 0.552 63.708 63.200 -0.074 0.000 1.019 418 S HN 0.566 nan 8.310 nan 0.000 0.481 419 I N -0.030 120.410 120.570 -0.217 0.000 2.934 419 I HA 0.823 4.960 4.170 -0.055 0.000 0.306 419 I C -0.079 175.842 176.117 -0.326 0.000 1.110 419 I CA -0.829 60.289 61.300 -0.304 0.000 1.019 419 I CB 2.249 39.918 38.000 -0.551 0.000 1.227 419 I HN 0.572 nan 8.210 nan 0.000 0.434 420 T N -0.671 113.668 114.554 -0.357 0.000 2.923 420 T HA 0.345 4.662 4.350 -0.055 0.000 0.281 420 T C 0.891 175.416 174.700 -0.292 0.000 0.995 420 T CA -0.090 61.653 62.100 -0.595 0.000 0.985 420 T CB 1.400 69.963 68.868 -0.508 0.000 1.114 420 T HN 0.704 nan 8.240 nan 0.000 0.548 421 T N 0.950 115.396 114.554 -0.180 0.000 2.759 421 T HA -0.120 4.197 4.350 -0.055 0.000 0.269 421 T C 1.438 176.366 174.700 0.381 0.000 1.042 421 T CA 1.637 63.950 62.100 0.356 0.000 1.140 421 T CB -0.542 68.739 68.868 0.687 0.000 0.864 421 T HN 0.648 nan 8.240 nan 0.000 0.455 422 D N 1.146 121.674 120.400 0.213 0.000 2.117 422 D HA -0.091 4.516 4.640 -0.055 0.000 0.198 422 D C 1.948 178.332 176.300 0.139 0.000 0.982 422 D CA 0.925 55.025 54.000 0.166 0.000 0.828 422 D CB -0.343 40.523 40.800 0.110 0.000 0.967 422 D HN 0.343 nan 8.370 nan 0.000 0.464 423 D N 0.032 120.477 120.400 0.075 0.000 2.116 423 D HA -0.175 4.432 4.640 -0.055 0.000 0.193 423 D C 1.868 178.271 176.300 0.171 0.000 0.998 423 D CA 0.703 54.730 54.000 0.045 0.000 0.836 423 D CB -0.538 40.127 40.800 -0.225 0.000 0.951 423 D HN 0.373 nan 8.370 nan 0.000 0.449 424 W N 2.159 123.463 121.300 0.007 0.000 2.355 424 W HA -0.137 4.492 4.660 -0.051 0.000 0.309 424 W C 2.337 179.053 176.519 0.328 0.000 1.206 424 W CA 1.578 59.042 57.345 0.198 0.000 1.284 424 W CB -0.130 29.398 29.460 0.114 0.000 1.145 424 W HN -0.162 nan 8.180 nan 0.000 0.502 425 K N 0.095 120.633 120.400 0.229 0.000 2.097 425 K HA -0.196 4.091 4.320 -0.055 0.000 0.205 425 K C 1.633 178.196 176.600 -0.062 0.000 1.050 425 K CA 1.921 58.110 56.287 -0.164 0.000 0.938 425 K CB -0.420 32.029 32.500 -0.085 0.000 0.718 425 K HN 0.028 nan 8.250 nan 0.000 0.442 426 D N 0.229 120.666 120.400 0.062 0.000 2.097 426 D HA -0.180 4.427 4.640 -0.055 0.000 0.195 426 D C 1.602 178.038 176.300 0.227 0.000 0.989 426 D CA 0.999 55.064 54.000 0.109 0.000 0.827 426 D CB -0.315 40.574 40.800 0.149 0.000 0.966 426 D HN 0.185 nan 8.370 nan 0.000 0.456 427 F N 1.044 121.123 119.950 0.214 0.000 2.171 427 F HA -0.110 4.385 4.527 -0.053 0.000 0.300 427 F C 2.075 178.044 175.800 0.282 0.000 1.090 427 F CA 0.572 58.744 58.000 0.286 0.000 1.293 427 F CB -0.267 39.027 39.000 0.491 0.000 1.013 427 F HN -0.097 nan 8.300 nan 0.000 0.486 428 L N -0.465 120.790 121.223 0.052 0.000 2.012 428 L HA -0.251 4.056 4.340 -0.055 0.000 0.210 428 L C 2.046 178.860 176.870 -0.093 0.000 1.073 428 L CA 1.962 56.679 54.840 -0.205 0.000 0.748 428 L CB -1.192 40.471 42.059 -0.660 0.000 0.891 428 L HN 0.174 nan 8.230 nan 0.000 0.431 429 Y N -0.833 119.381 120.300 -0.143 0.000 2.181 429 Y HA -0.232 4.285 4.550 -0.056 0.000 0.288 429 Y C 3.065 178.921 175.900 -0.073 0.000 1.146 429 Y CA 1.857 59.914 58.100 -0.072 0.000 1.164 429 Y CB -0.815 37.595 38.460 -0.083 0.000 0.982 429 Y HN 0.374 nan 8.280 nan 0.000 0.515 430 S N -0.819 114.897 115.700 0.027 0.000 2.353 430 S HA -0.310 4.127 4.470 -0.055 0.000 0.222 430 S C 2.055 176.528 174.600 -0.212 0.000 1.035 430 S CA 1.564 59.720 58.200 -0.073 0.000 1.025 430 S CB -0.861 62.311 63.200 -0.046 0.000 0.902 430 S HN 0.543 nan 8.310 nan 0.000 0.440 431 Y N 0.530 120.491 120.300 -0.565 0.000 2.165 431 Y HA 0.010 4.529 4.550 -0.052 0.000 0.286 431 Y C 0.870 176.432 175.900 -0.563 0.000 1.155 431 Y CA 1.669 59.383 58.100 -0.643 0.000 1.164 431 Y CB -0.190 37.779 38.460 -0.820 0.000 0.978 431 Y HN 0.347 nan 8.280 nan 0.000 0.513 432 F N 1.644 121.509 119.950 -0.142 0.000 2.916 432 F HA 0.200 4.693 4.527 -0.056 0.000 0.294 432 F C 1.640 177.322 175.800 -0.195 0.000 1.189 432 F CA -0.618 57.272 58.000 -0.183 0.000 1.369 432 F CB -0.134 38.752 39.000 -0.191 0.000 0.961 432 F HN -0.015 nan 8.300 nan 0.000 0.508 433 K N -0.394 119.970 120.400 -0.061 0.000 2.211 433 K HA -0.183 4.104 4.320 -0.055 0.000 0.204 433 K C 0.537 177.123 176.600 -0.023 0.000 1.047 433 K CA 1.632 57.901 56.287 -0.030 0.000 0.935 433 K CB -0.336 32.145 32.500 -0.033 0.000 0.728 433 K HN 0.169 nan 8.250 nan 0.000 0.452 434 D N 1.124 121.503 120.400 -0.035 0.000 2.378 434 D HA 0.005 4.612 4.640 -0.055 0.000 0.227 434 D C 0.385 176.677 176.300 -0.013 0.000 1.012 434 D CA 0.641 54.627 54.000 -0.023 0.000 0.905 434 D CB 0.193 40.973 40.800 -0.033 0.000 0.895 434 D HN 0.363 nan 8.370 nan 0.000 0.532 435 K N -0.491 119.901 120.400 -0.014 0.000 2.619 435 K HA 0.152 4.439 4.320 -0.055 0.000 0.201 435 K C 1.131 177.663 176.600 -0.114 0.000 1.090 435 K CA -0.037 56.215 56.287 -0.058 0.000 1.063 435 K CB 1.412 33.873 32.500 -0.065 0.000 0.810 435 K HN -0.171 nan 8.250 nan 0.000 0.506 436 V N 2.074 121.941 119.914 -0.077 0.000 2.490 436 V HA -0.287 3.801 4.120 -0.055 0.000 0.250 436 V C 1.976 178.063 176.094 -0.011 0.000 1.061 436 V CA 2.353 64.607 62.300 -0.076 0.000 1.064 436 V CB -0.359 31.506 31.823 0.069 0.000 0.670 436 V HN 0.506 nan 8.190 nan 0.000 0.461 437 D N 0.243 120.641 120.400 -0.003 0.000 2.097 437 D HA -0.161 4.446 4.640 -0.055 0.000 0.195 437 D C 2.090 178.382 176.300 -0.013 0.000 0.989 437 D CA 1.477 55.485 54.000 0.014 0.000 0.827 437 D CB -0.934 39.869 40.800 0.004 0.000 0.966 437 D HN 0.336 nan 8.370 nan 0.000 0.456 438 V N 1.187 121.060 119.914 -0.069 0.000 2.255 438 V HA -0.242 3.845 4.120 -0.055 0.000 0.247 438 V C 2.891 178.901 176.094 -0.139 0.000 1.051 438 V CA 1.412 63.641 62.300 -0.119 0.000 1.018 438 V CB -0.678 31.041 31.823 -0.174 0.000 0.641 438 V HN 0.187 nan 8.190 nan 0.000 0.445 439 L N 0.004 121.123 121.223 -0.174 0.000 2.127 439 L HA -0.232 4.075 4.340 -0.055 0.000 0.211 439 L C 2.051 179.034 176.870 0.189 0.000 1.089 439 L CA 1.947 56.708 54.840 -0.132 0.000 0.757 439 L CB -0.753 40.989 42.059 -0.529 0.000 0.899 439 L HN 0.466 nan 8.230 nan 0.000 0.434 440 N N -0.906 117.912 118.700 0.196 0.000 2.515 440 N HA -0.128 4.580 4.740 -0.055 0.000 0.185 440 N C 1.590 177.198 175.510 0.163 0.000 1.109 440 N CA 0.132 53.360 53.050 0.296 0.000 0.903 440 N CB 0.114 38.745 38.487 0.240 0.000 0.969 440 N HN 0.436 nan 8.380 nan 0.000 0.450 441 Q N 0.154 119.989 119.800 0.058 0.000 2.331 441 Q HA 0.064 4.371 4.340 -0.055 0.000 0.203 441 Q C 0.080 176.070 176.000 -0.016 0.000 0.944 441 Q CA 0.251 56.066 55.803 0.019 0.000 0.892 441 Q CB 0.512 29.242 28.738 -0.012 0.000 0.983 441 Q HN 0.120 nan 8.270 nan 0.000 0.482 442 V N 2.604 122.435 119.914 -0.139 0.000 2.599 442 V HA -0.082 4.005 4.120 -0.055 0.000 0.300 442 V C 0.249 176.152 176.094 -0.318 0.000 1.034 442 V CA 0.148 62.238 62.300 -0.350 0.000 1.115 442 V CB 0.654 31.824 31.823 -1.089 0.000 0.934 442 V HN 0.171 nan 8.190 nan 0.000 0.485 443 D N 4.110 124.471 120.400 -0.065 0.000 2.508 443 D HA 0.071 4.678 4.640 -0.055 0.000 0.224 443 D C 0.691 177.071 176.300 0.134 0.000 1.171 443 D CA -0.128 53.901 54.000 0.048 0.000 1.006 443 D CB 0.085 40.912 40.800 0.044 0.000 1.073 443 D HN 0.570 nan 8.370 nan 0.000 0.513 444 W N 2.355 123.816 121.300 0.269 0.000 2.335 444 W HA -0.181 4.445 4.660 -0.057 0.000 0.311 444 W C 2.277 178.924 176.519 0.213 0.000 1.213 444 W CA 0.807 58.304 57.345 0.253 0.000 1.274 444 W CB -0.360 29.241 29.460 0.235 0.000 1.148 444 W HN 0.372 nan 8.180 nan 0.000 0.498 445 N N 0.320 119.293 118.700 0.454 0.000 2.166 445 N HA -0.177 4.530 4.740 -0.055 0.000 0.186 445 N C 1.672 177.341 175.510 0.264 0.000 1.019 445 N CA 2.139 55.438 53.050 0.415 0.000 0.856 445 N CB -0.442 38.236 38.487 0.317 0.000 0.993 445 N HN 0.058 nan 8.380 nan 0.000 0.426 446 A N -0.346 122.564 122.820 0.151 0.000 1.840 446 A HA -0.062 4.225 4.320 -0.055 0.000 0.214 446 A C 2.027 179.583 177.584 -0.046 0.000 1.198 446 A CA 1.188 53.227 52.037 0.003 0.000 0.608 446 A CB -1.400 17.534 19.000 -0.111 0.000 0.839 446 A HN 0.559 nan 8.150 nan 0.000 0.443 447 W N 0.153 121.398 121.300 -0.092 0.000 2.321 447 W HA -0.153 4.473 4.660 -0.057 0.000 0.306 447 W C 2.108 178.481 176.519 -0.244 0.000 1.217 447 W CA 1.587 58.833 57.345 -0.165 0.000 1.257 447 W CB -0.242 29.112 29.460 -0.177 0.000 1.145 447 W HN 0.235 nan 8.180 nan 0.000 0.509 448 L N -2.581 118.616 121.223 -0.045 0.000 2.249 448 L HA -0.070 4.237 4.340 -0.055 0.000 0.207 448 L C 1.202 177.734 176.870 -0.563 0.000 1.090 448 L CA 0.873 55.417 54.840 -0.494 0.000 0.802 448 L CB -0.463 41.070 42.059 -0.876 0.000 0.947 448 L HN 0.025 nan 8.230 nan 0.000 0.453 449 Y N -1.615 118.735 120.300 0.082 0.000 2.471 449 Y HA 0.269 4.786 4.550 -0.055 0.000 0.249 449 Y C 1.027 176.939 175.900 0.021 0.000 1.116 449 Y CA -0.700 57.434 58.100 0.057 0.000 1.240 449 Y CB 0.322 38.833 38.460 0.084 0.000 1.251 449 Y HN -0.140 nan 8.280 nan 0.000 0.527 450 S N 3.516 119.273 115.700 0.094 0.000 2.585 450 S HA 0.374 4.812 4.470 -0.055 0.000 0.277 450 S C -2.451 172.137 174.600 -0.019 0.000 1.241 450 S CA -1.278 56.940 58.200 0.029 0.000 1.041 450 S CB 1.185 64.375 63.200 -0.016 0.000 0.987 450 S HN -0.051 nan 8.310 nan 0.000 0.512 451 P HA 0.447 nan 4.420 nan 0.000 0.274 451 P C 0.429 177.693 177.300 -0.060 0.000 1.256 451 P CA 0.194 63.278 63.100 -0.028 0.000 0.795 451 P CB 0.183 31.874 31.700 -0.014 0.000 1.038 452 G N -0.524 108.241 108.800 -0.058 0.000 2.728 452 G HA2 -0.164 3.763 3.960 -0.055 0.000 0.294 452 G HA3 -0.164 3.763 3.960 -0.055 0.000 0.294 452 G C -0.765 174.042 174.900 -0.155 0.000 1.342 452 G CA -0.672 44.377 45.100 -0.085 0.000 0.866 452 G HN 0.558 nan 8.290 nan 0.000 0.534 453 L N 1.509 122.624 121.223 -0.180 0.000 2.483 453 L HA 0.280 4.587 4.340 -0.055 0.000 0.275 453 L C -1.301 175.386 176.870 -0.305 0.000 1.220 453 L CA -1.229 53.447 54.840 -0.273 0.000 0.833 453 L CB 0.190 42.116 42.059 -0.222 0.000 1.102 453 L HN 0.422 nan 8.230 nan 0.000 0.490 454 P HA 0.009 nan 4.420 nan 0.000 0.269 454 P C -1.955 174.965 177.300 -0.632 0.000 1.217 454 P CA -0.860 61.775 63.100 -0.775 0.000 0.783 454 P CB -0.046 31.042 31.700 -1.019 0.000 0.898 455 P HA 0.026 nan 4.420 nan 0.000 0.229 455 P C 0.139 177.235 177.300 -0.341 0.000 1.160 455 P CA 1.575 64.386 63.100 -0.481 0.000 0.777 455 P CB 0.440 31.862 31.700 -0.463 0.000 0.814 456 I N -0.233 120.086 120.570 -0.418 0.000 2.582 456 I HA 0.303 4.440 4.170 -0.055 0.000 0.292 456 I C 0.036 176.085 176.117 -0.113 0.000 1.066 456 I CA -1.251 59.912 61.300 -0.228 0.000 1.053 456 I CB 2.862 40.672 38.000 -0.317 0.000 1.241 456 I HN -0.192 nan 8.210 nan 0.000 0.421 457 K N 6.821 127.137 120.400 -0.140 0.000 2.185 457 K HA 0.555 4.842 4.320 -0.055 0.000 0.269 457 K C -2.491 173.979 176.600 -0.218 0.000 0.987 457 K CA -1.299 54.774 56.287 -0.357 0.000 0.865 457 K CB 1.557 33.686 32.500 -0.618 0.000 1.090 457 K HN 0.215 nan 8.250 nan 0.000 0.450 458 P HA 0.027 nan 4.420 nan 0.000 0.272 458 P C -1.124 175.931 177.300 -0.409 0.000 1.254 458 P CA -0.352 62.566 63.100 -0.304 0.000 0.795 458 P CB 0.451 31.906 31.700 -0.408 0.000 1.022 459 N N 0.506 118.927 118.700 -0.465 0.000 2.456 459 N HA 0.242 4.949 4.740 -0.055 0.000 0.288 459 N C -0.943 174.404 175.510 -0.273 0.000 1.059 459 N CA -0.022 52.880 53.050 -0.247 0.000 0.946 459 N CB 0.443 38.844 38.487 -0.143 0.000 1.150 459 N HN 0.358 nan 8.380 nan 0.000 0.479 460 Y N -0.404 119.989 120.300 0.155 0.000 2.350 460 Y HA 0.154 4.670 4.550 -0.056 0.000 0.338 460 Y C 0.332 176.416 175.900 0.306 0.000 0.961 460 Y CA -1.146 57.160 58.100 0.343 0.000 1.100 460 Y CB 1.243 39.830 38.460 0.212 0.000 1.179 460 Y HN 0.464 nan 8.280 nan 0.000 0.454 461 D N 2.560 123.285 120.400 0.543 0.000 2.488 461 D HA 0.006 4.614 4.640 -0.055 0.000 0.238 461 D C 0.572 177.027 176.300 0.260 0.000 1.138 461 D CA 0.469 54.591 54.000 0.203 0.000 0.873 461 D CB 0.782 41.532 40.800 -0.083 0.000 1.183 461 D HN 0.433 nan 8.370 nan 0.000 0.458 462 M N 2.359 122.065 119.600 0.177 0.000 2.371 462 M HA 0.011 4.458 4.480 -0.055 0.000 0.246 462 M C 1.688 178.084 176.300 0.160 0.000 1.103 462 M CA 0.217 55.619 55.300 0.171 0.000 1.010 462 M CB -0.507 32.171 32.600 0.129 0.000 1.457 462 M HN 0.442 nan 8.290 nan 0.000 0.486 463 T N 1.861 116.495 114.554 0.134 0.000 2.624 463 T HA -0.172 4.145 4.350 -0.055 0.000 0.268 463 T C 1.870 176.638 174.700 0.114 0.000 1.041 463 T CA 1.531 63.694 62.100 0.104 0.000 1.159 463 T CB -0.325 68.589 68.868 0.076 0.000 0.863 463 T HN 0.363 nan 8.240 nan 0.000 0.434 464 L N 0.384 121.696 121.223 0.148 0.000 2.418 464 L HA 0.033 4.341 4.340 -0.055 0.000 0.218 464 L C 2.680 179.692 176.870 0.237 0.000 1.125 464 L CA 0.737 55.631 54.840 0.091 0.000 0.835 464 L CB -0.541 41.452 42.059 -0.109 0.000 0.953 464 L HN 0.284 nan 8.230 nan 0.000 0.454 465 T N -0.953 113.810 114.554 0.348 0.000 2.937 465 T HA -0.065 4.252 4.350 -0.055 0.000 0.260 465 T C 1.566 176.398 174.700 0.220 0.000 1.051 465 T CA 1.039 63.347 62.100 0.347 0.000 1.141 465 T CB -0.228 68.785 68.868 0.242 0.000 0.879 465 T HN 0.368 nan 8.240 nan 0.000 0.459 466 N N 1.685 120.485 118.700 0.166 0.000 2.049 466 N HA -0.190 4.517 4.740 -0.055 0.000 0.198 466 N C 2.159 177.748 175.510 0.132 0.000 1.030 466 N CA 1.291 54.419 53.050 0.129 0.000 0.870 466 N CB -0.253 38.295 38.487 0.101 0.000 1.045 466 N HN 0.357 nan 8.380 nan 0.000 0.434 467 A N 0.469 123.362 122.820 0.122 0.000 1.978 467 A HA -0.175 4.112 4.320 -0.055 0.000 0.220 467 A C 2.387 180.062 177.584 0.152 0.000 1.170 467 A CA 1.266 53.370 52.037 0.111 0.000 0.636 467 A CB -0.872 18.171 19.000 0.072 0.000 0.810 467 A HN 0.541 nan 8.150 nan 0.000 0.448 468 C N -0.847 118.573 119.300 0.201 0.000 2.466 468 C HA 0.038 4.466 4.460 -0.055 0.000 0.278 468 C C 2.494 177.666 174.990 0.303 0.000 1.288 468 C CA 0.615 59.801 59.018 0.280 0.000 1.722 468 C CB -1.258 26.668 27.740 0.310 0.000 2.017 468 C HN 0.620 nan 8.230 nan 0.000 0.488 469 I N 1.672 122.374 120.570 0.221 0.000 2.252 469 I HA -0.180 3.957 4.170 -0.055 0.000 0.245 469 I C 2.851 179.094 176.117 0.209 0.000 1.102 469 I CA 1.525 62.939 61.300 0.190 0.000 1.385 469 I CB -0.663 37.419 38.000 0.136 0.000 1.064 469 I HN 0.274 nan 8.210 nan 0.000 0.414 470 A N 0.892 123.824 122.820 0.186 0.000 1.865 470 A HA -0.254 4.033 4.320 -0.055 0.000 0.217 470 A C 2.250 179.974 177.584 0.235 0.000 1.191 470 A CA 1.691 53.831 52.037 0.172 0.000 0.623 470 A CB -0.942 18.135 19.000 0.128 0.000 0.826 470 A HN 0.361 nan 8.150 nan 0.000 0.444 471 L N -0.101 121.286 121.223 0.273 0.000 2.046 471 L HA -0.114 4.193 4.340 -0.055 0.000 0.208 471 L C 2.698 179.972 176.870 0.673 0.000 1.077 471 L CA 2.559 57.624 54.840 0.376 0.000 0.747 471 L CB -0.804 41.341 42.059 0.142 0.000 0.896 471 L HN 0.406 nan 8.230 nan 0.000 0.432 472 S N -1.560 114.541 115.700 0.667 0.000 2.356 472 S HA -0.207 4.230 4.470 -0.055 0.000 0.223 472 S C 1.967 176.813 174.600 0.409 0.000 1.032 472 S CA 1.072 59.602 58.200 0.550 0.000 1.005 472 S CB -0.227 63.123 63.200 0.250 0.000 0.867 472 S HN 0.551 nan 8.310 nan 0.000 0.449 473 Q N 0.966 120.949 119.800 0.306 0.000 2.135 473 Q HA -0.051 4.256 4.340 -0.055 0.000 0.204 473 Q C 2.371 178.526 176.000 0.258 0.000 0.981 473 Q CA 1.287 57.230 55.803 0.233 0.000 0.856 473 Q CB -0.478 28.361 28.738 0.169 0.000 0.902 473 Q HN 0.584 nan 8.270 nan 0.000 0.425 474 R N -0.930 119.752 120.500 0.303 0.000 2.083 474 R HA -0.177 4.130 4.340 -0.055 0.000 0.237 474 R C 2.147 178.663 176.300 0.359 0.000 1.137 474 R CA 1.641 57.914 56.100 0.289 0.000 0.951 474 R CB -0.322 30.167 30.300 0.315 0.000 0.851 474 R HN 0.319 nan 8.270 nan 0.000 0.434 475 W N 0.574 122.093 121.300 0.364 0.000 2.381 475 W HA -0.064 4.564 4.660 -0.053 0.000 0.301 475 W C 1.984 178.666 176.519 0.272 0.000 1.205 475 W CA 0.676 58.152 57.345 0.218 0.000 1.285 475 W CB -0.226 29.302 29.460 0.113 0.000 1.133 475 W HN 0.027 nan 8.180 nan 0.000 0.521 476 I N -0.151 120.671 120.570 0.420 0.000 2.252 476 I HA -0.271 3.866 4.170 -0.055 0.000 0.245 476 I C 2.497 178.746 176.117 0.221 0.000 1.102 476 I CA 1.893 63.352 61.300 0.265 0.000 1.385 476 I CB -0.876 37.227 38.000 0.172 0.000 1.064 476 I HN -0.013 nan 8.210 nan 0.000 0.414 477 T N -1.171 113.508 114.554 0.209 0.000 3.100 477 T HA 0.316 4.633 4.350 -0.055 0.000 0.253 477 T C 0.914 175.712 174.700 0.163 0.000 1.118 477 T CA 0.064 62.255 62.100 0.151 0.000 1.058 477 T CB -0.328 68.606 68.868 0.110 0.000 0.953 477 T HN 0.205 nan 8.240 nan 0.000 0.515 478 A N 1.500 124.460 122.820 0.234 0.000 2.511 478 A HA 0.522 4.809 4.320 -0.055 0.000 0.242 478 A C 0.250 178.002 177.584 0.280 0.000 1.069 478 A CA -0.303 51.846 52.037 0.187 0.000 0.763 478 A CB 0.153 19.246 19.000 0.155 0.000 1.001 478 A HN 0.408 nan 8.150 nan 0.000 0.498 479 K N 0.266 120.745 120.400 0.130 0.000 2.210 479 K HA 0.311 4.598 4.320 -0.055 0.000 0.236 479 K C 1.258 177.902 176.600 0.074 0.000 1.016 479 K CA -0.127 56.245 56.287 0.141 0.000 0.913 479 K CB 0.651 33.193 32.500 0.068 0.000 1.141 479 K HN 0.799 nan 8.250 nan 0.000 0.462 480 E N 0.905 121.163 120.200 0.097 0.000 2.097 480 E HA -0.286 4.031 4.350 -0.055 0.000 0.196 480 E C 0.672 177.256 176.600 -0.027 0.000 1.000 480 E CA 2.110 58.533 56.400 0.039 0.000 0.804 480 E CB 0.012 29.742 29.700 0.050 0.000 0.740 480 E HN 0.659 nan 8.360 nan 0.000 0.454 481 D N -0.032 120.351 120.400 -0.028 0.000 2.378 481 D HA -0.163 4.444 4.640 -0.055 0.000 0.222 481 D C 0.847 177.085 176.300 -0.104 0.000 0.980 481 D CA 0.737 54.703 54.000 -0.056 0.000 0.907 481 D CB -0.205 40.569 40.800 -0.044 0.000 0.899 481 D HN 0.246 nan 8.370 nan 0.000 0.527 482 D N -0.015 120.306 120.400 -0.133 0.000 2.346 482 D HA 0.075 4.682 4.640 -0.055 0.000 0.206 482 D C 2.184 178.279 176.300 -0.342 0.000 1.001 482 D CA -0.023 53.831 54.000 -0.243 0.000 0.871 482 D CB 0.392 41.053 40.800 -0.231 0.000 0.943 482 D HN 0.287 nan 8.370 nan 0.000 0.518 483 L N 0.897 122.003 121.223 -0.196 0.000 2.131 483 L HA -0.172 4.135 4.340 -0.055 0.000 0.210 483 L C 2.185 179.001 176.870 -0.090 0.000 1.092 483 L CA 0.805 55.591 54.840 -0.090 0.000 0.759 483 L CB -0.440 41.571 42.059 -0.080 0.000 0.903 483 L HN -0.012 nan 8.230 nan 0.000 0.435 484 N N 0.037 118.656 118.700 -0.136 0.000 2.223 484 N HA -0.201 4.506 4.740 -0.055 0.000 0.185 484 N C 1.973 177.383 175.510 -0.167 0.000 1.016 484 N CA 1.442 54.422 53.050 -0.116 0.000 0.863 484 N CB 0.028 38.452 38.487 -0.105 0.000 0.983 484 N HN 0.339 nan 8.380 nan 0.000 0.429 485 S N -1.258 114.253 115.700 -0.314 0.000 2.453 485 S HA 0.011 4.449 4.470 -0.055 0.000 0.231 485 S C 0.437 174.789 174.600 -0.412 0.000 1.005 485 S CA -0.076 57.897 58.200 -0.379 0.000 0.949 485 S CB -0.608 62.305 63.200 -0.478 0.000 0.774 485 S HN 0.134 nan 8.310 nan 0.000 0.510 486 F N 3.111 122.910 119.950 -0.252 0.000 2.518 486 F HA 0.482 4.976 4.527 -0.054 0.000 0.359 486 F C 0.973 176.708 175.800 -0.109 0.000 1.118 486 F CA -0.386 57.483 58.000 -0.218 0.000 1.287 486 F CB 0.232 38.991 39.000 -0.402 0.000 1.132 486 F HN 0.245 nan 8.300 nan 0.000 0.587 487 N N 0.460 119.288 118.700 0.214 0.000 2.598 487 N HA 0.299 5.006 4.740 -0.055 0.000 0.263 487 N C 0.220 175.881 175.510 0.252 0.000 1.254 487 N CA 0.032 53.164 53.050 0.137 0.000 0.863 487 N CB 1.884 40.409 38.487 0.063 0.000 1.586 487 N HN 0.554 nan 8.380 nan 0.000 0.491 488 A N 1.007 123.931 122.820 0.173 0.000 1.997 488 A HA -0.200 4.087 4.320 -0.055 0.000 0.221 488 A C 1.832 179.480 177.584 0.105 0.000 1.172 488 A CA 2.815 54.956 52.037 0.173 0.000 0.645 488 A CB -1.167 17.877 19.000 0.074 0.000 0.813 488 A HN 0.846 nan 8.150 nan 0.000 0.454 489 T N -2.672 111.931 114.554 0.082 0.000 3.051 489 T HA -0.092 4.225 4.350 -0.055 0.000 0.269 489 T C 1.027 175.751 174.700 0.041 0.000 1.127 489 T CA 1.214 63.338 62.100 0.041 0.000 1.107 489 T CB -0.440 68.444 68.868 0.026 0.000 0.898 489 T HN 0.415 nan 8.240 nan 0.000 0.517 490 D N 1.671 122.132 120.400 0.101 0.000 2.221 490 D HA -0.019 4.588 4.640 -0.055 0.000 0.204 490 D C 1.719 177.975 176.300 -0.073 0.000 0.982 490 D CA 0.866 54.912 54.000 0.076 0.000 0.857 490 D CB -0.119 40.837 40.800 0.261 0.000 0.934 490 D HN 0.471 nan 8.370 nan 0.000 0.475 491 L N -0.147 120.997 121.223 -0.131 0.000 2.616 491 L HA 0.138 4.445 4.340 -0.055 0.000 0.229 491 L C 2.178 178.988 176.870 -0.100 0.000 1.110 491 L CA -0.123 54.598 54.840 -0.199 0.000 0.884 491 L CB 0.009 41.895 42.059 -0.287 0.000 1.115 491 L HN -0.125 nan 8.230 nan 0.000 0.481 492 K N 1.054 121.420 120.400 -0.057 0.000 2.077 492 K HA -0.226 4.061 4.320 -0.055 0.000 0.213 492 K C 0.542 177.123 176.600 -0.033 0.000 1.051 492 K CA 1.919 58.185 56.287 -0.034 0.000 0.929 492 K CB 0.096 32.585 32.500 -0.018 0.000 0.715 492 K HN 0.325 nan 8.250 nan 0.000 0.451 493 D N 0.286 120.666 120.400 -0.033 0.000 2.388 493 D HA 0.105 4.712 4.640 -0.055 0.000 0.221 493 D C -0.257 176.023 176.300 -0.033 0.000 1.133 493 D CA 0.117 54.101 54.000 -0.028 0.000 0.831 493 D CB 0.300 41.090 40.800 -0.018 0.000 0.962 493 D HN 0.168 nan 8.370 nan 0.000 0.502 494 L N 1.411 122.608 121.223 -0.043 0.000 2.295 494 L HA 0.220 4.527 4.340 -0.055 0.000 0.285 494 L C 1.101 177.954 176.870 -0.028 0.000 1.035 494 L CA -0.588 54.230 54.840 -0.036 0.000 0.806 494 L CB 1.671 43.699 42.059 -0.052 0.000 1.214 494 L HN -0.081 nan 8.230 nan 0.000 0.426 495 S N 0.741 116.429 115.700 -0.020 0.000 2.617 495 S HA 0.071 4.508 4.470 -0.055 0.000 0.259 495 S C 1.296 175.912 174.600 0.026 0.000 1.301 495 S CA -0.080 58.122 58.200 0.003 0.000 0.984 495 S CB 1.284 64.494 63.200 0.018 0.000 0.954 495 S HN 0.735 nan 8.310 nan 0.000 0.572 496 S N 0.159 115.862 115.700 0.005 0.000 2.399 496 S HA -0.190 4.247 4.470 -0.055 0.000 0.231 496 S C 1.513 176.092 174.600 -0.036 0.000 1.022 496 S CA 1.426 59.592 58.200 -0.058 0.000 0.983 496 S CB -1.238 61.880 63.200 -0.137 0.000 0.803 496 S HN 0.864 nan 8.310 nan 0.000 0.480 497 H N 1.737 120.860 119.070 0.087 0.000 2.352 497 H HA 0.013 4.535 4.556 -0.057 0.000 0.299 497 H C 2.525 178.039 175.328 0.311 0.000 1.097 497 H CA 2.018 58.203 56.048 0.229 0.000 1.311 497 H CB -0.345 29.606 29.762 0.316 0.000 1.377 497 H HN 0.521 nan 8.280 nan 0.000 0.504 498 Q N -0.050 119.914 119.800 0.273 0.000 2.119 498 Q HA -0.077 4.230 4.340 -0.055 0.000 0.201 498 Q C 2.240 178.376 176.000 0.226 0.000 0.972 498 Q CA 0.655 56.611 55.803 0.255 0.000 0.847 498 Q CB 0.055 28.840 28.738 0.079 0.000 0.903 498 Q HN 0.439 nan 8.270 nan 0.000 0.433 499 L N 0.858 122.158 121.223 0.128 0.000 2.042 499 L HA -0.232 4.075 4.340 -0.055 0.000 0.210 499 L C 2.164 179.097 176.870 0.104 0.000 1.076 499 L CA 1.503 56.398 54.840 0.093 0.000 0.749 499 L CB -0.503 41.556 42.059 0.000 0.000 0.893 499 L HN 0.351 nan 8.230 nan 0.000 0.432 500 N N 0.068 118.815 118.700 0.079 0.000 2.120 500 N HA -0.252 4.455 4.740 -0.055 0.000 0.188 500 N C 1.743 177.296 175.510 0.071 0.000 1.024 500 N CA 1.478 54.555 53.050 0.045 0.000 0.852 500 N CB 0.061 38.586 38.487 0.063 0.000 1.003 500 N HN 0.177 nan 8.380 nan 0.000 0.424 501 E N -0.403 119.903 120.200 0.175 0.000 2.106 501 E HA -0.133 4.184 4.350 -0.055 0.000 0.192 501 E C 1.712 178.382 176.600 0.117 0.000 0.984 501 E CA 0.790 57.264 56.400 0.124 0.000 0.806 501 E CB -0.659 29.165 29.700 0.206 0.000 0.750 501 E HN 0.450 nan 8.360 nan 0.000 0.458 502 F N 0.752 120.735 119.950 0.054 0.000 2.091 502 F HA -0.186 4.308 4.527 -0.055 0.000 0.299 502 F C 1.754 177.543 175.800 -0.019 0.000 1.103 502 F CA 1.698 59.718 58.000 0.032 0.000 1.228 502 F CB -0.448 38.565 39.000 0.021 0.000 0.984 502 F HN 0.088 nan 8.300 nan 0.000 0.477 503 L N -0.144 120.871 121.223 -0.348 0.000 2.109 503 L HA -0.098 4.209 4.340 -0.055 0.000 0.207 503 L C 2.831 179.509 176.870 -0.319 0.000 1.086 503 L CA 0.998 55.544 54.840 -0.491 0.000 0.760 503 L CB -1.067 40.797 42.059 -0.325 0.000 0.910 503 L HN 0.288 nan 8.230 nan 0.000 0.437 504 A N -0.723 121.988 122.820 -0.182 0.000 1.908 504 A HA -0.234 4.053 4.320 -0.055 0.000 0.218 504 A C 2.248 179.748 177.584 -0.139 0.000 1.181 504 A CA 1.361 53.318 52.037 -0.132 0.000 0.627 504 A CB -0.384 18.569 19.000 -0.078 0.000 0.818 504 A HN 0.384 nan 8.150 nan 0.000 0.445 505 Q N -0.566 119.153 119.800 -0.135 0.000 2.050 505 Q HA -0.138 4.169 4.340 -0.055 0.000 0.202 505 Q C 2.249 178.166 176.000 -0.139 0.000 0.980 505 Q CA 2.177 57.922 55.803 -0.098 0.000 0.840 505 Q CB -0.914 27.805 28.738 -0.031 0.000 0.898 505 Q HN 0.701 nan 8.270 nan 0.000 0.424 506 T N 1.872 116.263 114.554 -0.271 0.000 2.777 506 T HA -0.110 4.208 4.350 -0.055 0.000 0.266 506 T C 1.877 176.464 174.700 -0.188 0.000 1.040 506 T CA 0.749 62.695 62.100 -0.257 0.000 1.141 506 T CB -0.289 68.291 68.868 -0.479 0.000 0.868 506 T HN 0.077 nan 8.240 nan 0.000 0.444 507 L N 1.483 122.580 121.223 -0.209 0.000 2.127 507 L HA -0.073 4.234 4.340 -0.055 0.000 0.211 507 L C 2.346 179.134 176.870 -0.137 0.000 1.089 507 L CA 1.673 56.405 54.840 -0.179 0.000 0.757 507 L CB -0.803 41.136 42.059 -0.200 0.000 0.899 507 L HN 0.257 nan 8.230 nan 0.000 0.434 508 Q N -0.941 118.791 119.800 -0.114 0.000 2.297 508 Q HA -0.185 4.122 4.340 -0.055 0.000 0.208 508 Q C 1.354 177.313 176.000 -0.069 0.000 0.981 508 Q CA 1.251 57.004 55.803 -0.083 0.000 0.876 508 Q CB 0.040 28.742 28.738 -0.061 0.000 0.921 508 Q HN 0.387 nan 8.270 nan 0.000 0.446 509 R N -0.732 119.726 120.500 -0.070 0.000 2.472 509 R HA 0.270 4.578 4.340 -0.055 0.000 0.279 509 R C -0.329 175.930 176.300 -0.068 0.000 0.953 509 R CA 0.018 56.087 56.100 -0.052 0.000 1.088 509 R CB 0.719 31.004 30.300 -0.025 0.000 1.197 509 R HN 0.038 nan 8.270 nan 0.000 0.536 510 A N 2.434 125.198 122.820 -0.094 0.000 2.445 510 A HA 0.350 4.637 4.320 -0.055 0.000 0.242 510 A C -1.882 175.640 177.584 -0.105 0.000 1.075 510 A CA -0.923 51.047 52.037 -0.112 0.000 0.777 510 A CB -0.252 18.662 19.000 -0.143 0.000 1.013 510 A HN 0.029 nan 8.150 nan 0.000 0.493 511 P HA 0.448 nan 4.420 nan 0.000 0.278 511 P C -0.886 176.347 177.300 -0.112 0.000 1.238 511 P CA -0.362 62.661 63.100 -0.128 0.000 0.794 511 P CB 0.754 32.370 31.700 -0.138 0.000 0.955 512 L N 4.045 125.199 121.223 -0.115 0.000 2.387 512 L HA 0.511 4.818 4.340 -0.055 0.000 0.266 512 L C -2.054 174.720 176.870 -0.160 0.000 1.059 512 L CA -2.039 52.730 54.840 -0.119 0.000 0.801 512 L CB -0.021 42.007 42.059 -0.052 0.000 1.223 512 L HN 0.301 nan 8.230 nan 0.000 0.456 513 P HA 0.035 nan 4.420 nan 0.000 0.271 513 P C 0.504 177.731 177.300 -0.122 0.000 1.218 513 P CA -0.369 62.605 63.100 -0.210 0.000 0.780 513 P CB 0.525 32.033 31.700 -0.321 0.000 0.901 514 L N 3.519 124.674 121.223 -0.113 0.000 2.042 514 L HA -0.110 4.197 4.340 -0.055 0.000 0.210 514 L C 2.217 178.979 176.870 -0.181 0.000 1.076 514 L CA 2.636 57.376 54.840 -0.166 0.000 0.749 514 L CB -1.653 40.321 42.059 -0.141 0.000 0.893 514 L HN 0.544 nan 8.230 nan 0.000 0.432 515 G N -2.045 106.723 108.800 -0.053 0.000 2.440 515 G HA2 -0.331 3.596 3.960 -0.055 0.000 0.218 515 G HA3 -0.331 3.596 3.960 -0.055 0.000 0.218 515 G C 1.343 176.306 174.900 0.104 0.000 1.154 515 G CA 1.107 46.212 45.100 0.009 0.000 0.767 515 G HN 0.547 nan 8.290 nan 0.000 0.552 516 H N 0.390 119.467 119.070 0.012 0.000 2.321 516 H HA -0.013 4.510 4.556 -0.055 0.000 0.300 516 H C 2.655 177.996 175.328 0.022 0.000 1.087 516 H CA 1.018 57.161 56.048 0.158 0.000 1.319 516 H CB -0.166 29.729 29.762 0.223 0.000 1.379 516 H HN 0.227 nan 8.280 nan 0.000 0.501 517 I N 0.868 121.448 120.570 0.017 0.000 2.252 517 I HA -0.193 3.944 4.170 -0.055 0.000 0.245 517 I C 1.976 177.954 176.117 -0.231 0.000 1.102 517 I CA 1.171 62.422 61.300 -0.083 0.000 1.385 517 I CB -0.868 37.044 38.000 -0.146 0.000 1.064 517 I HN 0.228 nan 8.210 nan 0.000 0.414 518 K N 0.391 120.472 120.400 -0.532 0.000 2.063 518 K HA -0.231 4.056 4.320 -0.055 0.000 0.208 518 K C 2.236 178.715 176.600 -0.201 0.000 1.048 518 K CA 1.465 57.374 56.287 -0.629 0.000 0.928 518 K CB -0.210 31.927 32.500 -0.605 0.000 0.713 518 K HN 0.042 nan 8.250 nan 0.000 0.442 519 R N 1.249 121.695 120.500 -0.089 0.000 2.081 519 R HA -0.001 4.306 4.340 -0.055 0.000 0.235 519 R C 2.052 178.303 176.300 -0.082 0.000 1.131 519 R CA 1.476 57.575 56.100 -0.001 0.000 0.960 519 R CB -0.268 30.113 30.300 0.135 0.000 0.856 519 R HN 0.152 nan 8.270 nan 0.000 0.436 520 M N -0.068 119.399 119.600 -0.222 0.000 2.108 520 M HA -0.230 4.217 4.480 -0.055 0.000 0.261 520 M C 2.227 178.278 176.300 -0.415 0.000 1.066 520 M CA 2.097 57.066 55.300 -0.551 0.000 1.107 520 M CB -0.330 31.996 32.600 -0.456 0.000 1.356 520 M HN 0.201 nan 8.290 nan 0.000 0.406 521 Q N 0.840 120.605 119.800 -0.059 0.000 2.079 521 Q HA -0.190 4.117 4.340 -0.055 0.000 0.200 521 Q C 1.649 177.624 176.000 -0.042 0.000 0.974 521 Q CA 1.986 57.822 55.803 0.056 0.000 0.840 521 Q CB -0.305 28.758 28.738 0.543 0.000 0.898 521 Q HN 0.554 nan 8.270 nan 0.000 0.430 522 E N -0.817 119.363 120.200 -0.033 0.000 2.085 522 E HA -0.165 4.152 4.350 -0.055 0.000 0.194 522 E C 1.681 178.224 176.600 -0.095 0.000 0.994 522 E CA 1.946 58.326 56.400 -0.034 0.000 0.801 522 E CB 0.055 29.743 29.700 -0.020 0.000 0.743 522 E HN 0.386 nan 8.360 nan 0.000 0.453 523 V N -2.115 117.675 119.914 -0.207 0.000 2.992 523 V HA 0.016 4.104 4.120 -0.055 0.000 0.250 523 V C 1.395 177.383 176.094 -0.176 0.000 1.090 523 V CA 0.639 62.803 62.300 -0.227 0.000 1.101 523 V CB -0.383 31.269 31.823 -0.285 0.000 0.743 523 V HN 0.190 nan 8.190 nan 0.000 0.468 524 Y N 0.431 120.497 120.300 -0.391 0.000 2.430 524 Y HA 0.396 4.913 4.550 -0.054 0.000 0.248 524 Y C 1.297 176.795 175.900 -0.670 0.000 1.108 524 Y CA -0.820 56.873 58.100 -0.679 0.000 1.264 524 Y CB -0.954 36.678 38.460 -1.381 0.000 1.172 524 Y HN 0.461 nan 8.280 nan 0.000 0.520 525 N N 0.370 118.873 118.700 -0.328 0.000 2.714 525 N HA -0.253 4.454 4.740 -0.055 0.000 0.252 525 N C -0.026 175.362 175.510 -0.204 0.000 1.014 525 N CA -0.096 52.842 53.050 -0.187 0.000 0.735 525 N CB -0.876 37.564 38.487 -0.078 0.000 0.924 525 N HN 0.066 nan 8.380 nan 0.000 0.540 526 F N 0.373 120.080 119.950 -0.404 0.000 2.333 526 F HA -0.056 4.439 4.527 -0.053 0.000 0.300 526 F C 2.206 177.795 175.800 -0.352 0.000 1.083 526 F CA 0.637 58.223 58.000 -0.690 0.000 1.395 526 F CB -0.379 37.556 39.000 -1.774 0.000 1.056 526 F HN 0.286 nan 8.300 nan 0.000 0.529 527 N N 0.213 119.003 118.700 0.151 0.000 2.364 527 N HA -0.109 4.598 4.740 -0.055 0.000 0.183 527 N C 1.887 177.485 175.510 0.145 0.000 1.022 527 N CA 1.098 54.328 53.050 0.299 0.000 0.883 527 N CB -0.350 38.300 38.487 0.272 0.000 0.965 527 N HN 0.261 nan 8.380 nan 0.000 0.438 528 A N 0.038 122.906 122.820 0.080 0.000 2.218 528 A HA 0.190 4.477 4.320 -0.055 0.000 0.209 528 A C 0.853 178.462 177.584 0.041 0.000 1.168 528 A CA -0.178 51.889 52.037 0.049 0.000 0.804 528 A CB -0.003 19.013 19.000 0.026 0.000 0.834 528 A HN 0.121 nan 8.150 nan 0.000 0.482 529 I N 1.327 121.927 120.570 0.051 0.000 2.396 529 I HA 0.068 4.205 4.170 -0.055 0.000 0.289 529 I C 0.238 176.370 176.117 0.025 0.000 1.056 529 I CA -0.412 60.907 61.300 0.031 0.000 1.365 529 I CB 0.806 38.821 38.000 0.025 0.000 1.407 529 I HN 0.192 nan 8.210 nan 0.000 0.509 530 N N 3.906 122.612 118.700 0.010 0.000 2.373 530 N HA -0.048 4.659 4.740 -0.055 0.000 0.181 530 N C 0.614 176.119 175.510 -0.009 0.000 1.082 530 N CA 0.162 53.214 53.050 0.004 0.000 0.885 530 N CB -0.031 38.458 38.487 0.004 0.000 0.977 530 N HN 0.568 nan 8.380 nan 0.000 0.462 531 N N 2.214 120.905 118.700 -0.014 0.000 2.374 531 N HA -0.081 4.626 4.740 -0.055 0.000 0.269 531 N C 1.194 176.676 175.510 -0.046 0.000 1.310 531 N CA 0.202 53.240 53.050 -0.021 0.000 0.877 531 N CB 0.711 39.178 38.487 -0.034 0.000 1.096 531 N HN 0.162 nan 8.380 nan 0.000 0.484 532 S N 3.663 119.334 115.700 -0.049 0.000 2.382 532 S HA -0.129 4.309 4.470 -0.055 0.000 0.228 532 S C 1.279 175.669 174.600 -0.351 0.000 1.027 532 S CA 0.700 58.783 58.200 -0.194 0.000 0.991 532 S CB -0.074 63.074 63.200 -0.087 0.000 0.823 532 S HN 0.616 nan 8.310 nan 0.000 0.469 533 E N 1.486 121.635 120.200 -0.085 0.000 2.077 533 E HA -0.041 4.276 4.350 -0.055 0.000 0.193 533 E C 2.170 178.783 176.600 0.023 0.000 0.989 533 E CA 1.241 57.662 56.400 0.036 0.000 0.800 533 E CB -0.411 29.370 29.700 0.136 0.000 0.746 533 E HN 0.634 nan 8.360 nan 0.000 0.452 534 I N 0.478 121.026 120.570 -0.036 0.000 2.233 534 I HA -0.212 3.925 4.170 -0.055 0.000 0.243 534 I C 2.844 178.930 176.117 -0.052 0.000 1.093 534 I CA 0.839 62.093 61.300 -0.078 0.000 1.380 534 I CB -0.273 37.654 38.000 -0.121 0.000 1.067 534 I HN 0.004 nan 8.210 nan 0.000 0.413 535 R N 0.857 121.337 120.500 -0.033 0.000 2.083 535 R HA -0.244 4.063 4.340 -0.055 0.000 0.237 535 R C 2.455 178.759 176.300 0.006 0.000 1.137 535 R CA 1.772 57.897 56.100 0.042 0.000 0.951 535 R CB -0.489 29.815 30.300 0.007 0.000 0.851 535 R HN 0.193 nan 8.270 nan 0.000 0.434 536 F N 1.606 121.379 119.950 -0.295 0.000 2.032 536 F HA -0.298 4.201 4.527 -0.046 0.000 0.297 536 F C 2.215 177.921 175.800 -0.156 0.000 1.125 536 F CA 2.146 59.952 58.000 -0.323 0.000 1.202 536 F CB -0.446 38.208 39.000 -0.578 0.000 0.958 536 F HN -0.039 nan 8.300 nan 0.000 0.491 537 R N -0.464 119.847 120.500 -0.314 0.000 2.081 537 R HA -0.248 4.059 4.340 -0.055 0.000 0.235 537 R C 2.423 178.580 176.300 -0.239 0.000 1.131 537 R CA 1.793 57.662 56.100 -0.385 0.000 0.960 537 R CB -1.197 28.993 30.300 -0.183 0.000 0.856 537 R HN 0.695 nan 8.270 nan 0.000 0.436 538 W N 1.596 122.703 121.300 -0.320 0.000 2.335 538 W HA -0.216 4.410 4.660 -0.057 0.000 0.311 538 W C 1.373 177.785 176.519 -0.178 0.000 1.213 538 W CA 1.238 58.437 57.345 -0.243 0.000 1.274 538 W CB -0.174 29.161 29.460 -0.207 0.000 1.148 538 W HN 0.086 nan 8.180 nan 0.000 0.498 539 L N 0.580 121.586 121.223 -0.361 0.000 2.093 539 L HA -0.201 4.106 4.340 -0.055 0.000 0.208 539 L C 2.870 179.481 176.870 -0.432 0.000 1.085 539 L CA 1.277 55.831 54.840 -0.476 0.000 0.755 539 L CB -0.926 40.960 42.059 -0.289 0.000 0.904 539 L HN -0.037 nan 8.230 nan 0.000 0.435 540 R N -0.044 120.193 120.500 -0.439 0.000 2.083 540 R HA -0.215 4.092 4.340 -0.055 0.000 0.237 540 R C 2.248 178.341 176.300 -0.345 0.000 1.137 540 R CA 1.502 57.354 56.100 -0.414 0.000 0.951 540 R CB -0.666 29.297 30.300 -0.563 0.000 0.851 540 R HN 0.201 nan 8.270 nan 0.000 0.434 541 L N 0.702 121.722 121.223 -0.339 0.000 2.083 541 L HA -0.186 4.121 4.340 -0.055 0.000 0.209 541 L C 2.147 178.829 176.870 -0.314 0.000 1.083 541 L CA 1.654 56.327 54.840 -0.278 0.000 0.752 541 L CB -0.458 41.488 42.059 -0.188 0.000 0.899 541 L HN 0.181 nan 8.230 nan 0.000 0.433 542 C N -0.583 118.446 119.300 -0.451 0.000 2.462 542 C HA -0.102 4.325 4.460 -0.055 0.000 0.278 542 C C 2.676 177.514 174.990 -0.253 0.000 1.253 542 C CA 0.466 59.266 59.018 -0.363 0.000 1.713 542 C CB -0.849 26.563 27.740 -0.546 0.000 2.049 542 C HN 0.560 nan 8.230 nan 0.000 0.477 543 I N 0.934 121.331 120.570 -0.289 0.000 2.179 543 I HA -0.195 3.942 4.170 -0.055 0.000 0.242 543 I C 2.561 178.424 176.117 -0.423 0.000 1.088 543 I CA 1.657 62.791 61.300 -0.277 0.000 1.357 543 I CB -1.681 36.220 38.000 -0.164 0.000 1.051 543 I HN 0.513 nan 8.210 nan 0.000 0.409 544 Q N 0.144 119.754 119.800 -0.316 0.000 2.170 544 Q HA -0.118 4.189 4.340 -0.055 0.000 0.203 544 Q C 1.908 177.723 176.000 -0.308 0.000 0.976 544 Q CA 1.521 57.149 55.803 -0.291 0.000 0.858 544 Q CB -0.131 28.476 28.738 -0.218 0.000 0.907 544 Q HN 0.386 nan 8.270 nan 0.000 0.433 545 S N 0.531 116.060 115.700 -0.284 0.000 2.701 545 S HA 0.030 4.467 4.470 -0.055 0.000 0.220 545 S C -0.112 174.319 174.600 -0.281 0.000 0.954 545 S CA 0.054 58.111 58.200 -0.240 0.000 0.936 545 S CB 0.241 63.334 63.200 -0.178 0.000 0.777 545 S HN 0.225 nan 8.310 nan 0.000 0.518 546 K N -0.468 119.613 120.400 -0.531 0.000 3.192 546 K HA -0.156 4.132 4.320 -0.055 0.000 0.278 546 K C -0.791 175.730 176.600 -0.131 0.000 1.164 546 K CA 0.532 56.354 56.287 -0.776 0.000 0.816 546 K CB -2.081 30.195 32.500 -0.374 0.000 1.256 546 K HN 0.561 nan 8.250 nan 0.000 0.497 547 W N 2.816 123.966 121.300 -0.250 0.000 2.387 547 W HA 0.226 4.853 4.660 -0.055 0.000 0.310 547 W C 1.124 177.692 176.519 0.081 0.000 1.181 547 W CA -0.918 56.390 57.345 -0.061 0.000 1.333 547 W CB 0.139 29.521 29.460 -0.130 0.000 1.286 547 W HN 0.148 nan 8.180 nan 0.000 0.455 548 E N 2.065 122.467 120.200 0.336 0.000 2.150 548 E HA -0.225 4.093 4.350 -0.055 0.000 0.193 548 E C 1.115 177.629 176.600 -0.143 0.000 0.985 548 E CA 1.520 58.010 56.400 0.150 0.000 0.814 548 E CB 0.284 30.063 29.700 0.132 0.000 0.752 548 E HN 0.413 nan 8.360 nan 0.000 0.466 549 D N 0.553 120.681 120.400 -0.453 0.000 2.221 549 D HA -0.143 4.464 4.640 -0.055 0.000 0.204 549 D C 1.624 177.565 176.300 -0.599 0.000 0.982 549 D CA 1.189 54.824 54.000 -0.607 0.000 0.857 549 D CB -0.124 40.079 40.800 -0.995 0.000 0.934 549 D HN 0.191 nan 8.370 nan 0.000 0.475 550 A N -0.130 122.296 122.820 -0.658 0.000 2.169 550 A HA 0.039 4.327 4.320 -0.055 0.000 0.212 550 A C 2.094 179.524 177.584 -0.255 0.000 1.153 550 A CA 0.079 51.837 52.037 -0.466 0.000 0.756 550 A CB -0.449 18.271 19.000 -0.468 0.000 0.813 550 A HN 0.159 nan 8.150 nan 0.000 0.471 551 I N 0.951 121.421 120.570 -0.167 0.000 2.091 551 I HA -0.203 3.935 4.170 -0.055 0.000 0.239 551 I C -0.237 175.802 176.117 -0.129 0.000 1.061 551 I CA 1.845 63.084 61.300 -0.101 0.000 1.317 551 I CB -1.139 36.819 38.000 -0.070 0.000 1.031 551 I HN 0.242 nan 8.210 nan 0.000 0.401 552 P HA -0.142 nan 4.420 nan 0.000 0.220 552 P C 1.915 179.143 177.300 -0.120 0.000 1.148 552 P CA 1.578 64.611 63.100 -0.112 0.000 0.803 552 P CB -0.064 31.578 31.700 -0.097 0.000 0.782 553 L N -0.529 120.608 121.223 -0.144 0.000 2.056 553 L HA -0.090 4.217 4.340 -0.055 0.000 0.207 553 L C 2.810 179.598 176.870 -0.137 0.000 1.078 553 L CA 1.579 56.341 54.840 -0.130 0.000 0.749 553 L CB -1.349 40.624 42.059 -0.143 0.000 0.901 553 L HN -0.059 nan 8.230 nan 0.000 0.433 554 A N 0.341 123.060 122.820 -0.167 0.000 1.902 554 A HA -0.145 4.142 4.320 -0.055 0.000 0.217 554 A C 2.274 179.729 177.584 -0.214 0.000 1.181 554 A CA 1.341 53.271 52.037 -0.178 0.000 0.623 554 A CB -0.685 18.206 19.000 -0.181 0.000 0.818 554 A HN 0.331 nan 8.150 nan 0.000 0.443 555 L N -0.610 120.486 121.223 -0.212 0.000 2.046 555 L HA -0.212 4.095 4.340 -0.055 0.000 0.208 555 L C 2.628 179.371 176.870 -0.212 0.000 1.077 555 L CA 1.979 56.665 54.840 -0.256 0.000 0.747 555 L CB -0.384 41.573 42.059 -0.170 0.000 0.896 555 L HN 0.471 nan 8.230 nan 0.000 0.432 556 K N 0.264 120.581 120.400 -0.139 0.000 2.002 556 K HA -0.247 4.040 4.320 -0.055 0.000 0.209 556 K C 2.266 178.811 176.600 -0.090 0.000 1.048 556 K CA 1.774 58.004 56.287 -0.094 0.000 0.930 556 K CB -0.135 32.327 32.500 -0.065 0.000 0.714 556 K HN 0.125 nan 8.250 nan 0.000 0.438 557 M N 0.279 119.823 119.600 -0.093 0.000 2.117 557 M HA -0.155 4.292 4.480 -0.055 0.000 0.262 557 M C 1.991 178.254 176.300 -0.060 0.000 1.065 557 M CA 1.835 57.097 55.300 -0.063 0.000 1.114 557 M CB -0.116 32.449 32.600 -0.059 0.000 1.361 557 M HN 0.292 nan 8.290 nan 0.000 0.408 558 A N -0.420 122.310 122.820 -0.150 0.000 1.978 558 A HA -0.178 4.109 4.320 -0.055 0.000 0.220 558 A C 2.105 179.650 177.584 -0.064 0.000 1.170 558 A CA 2.302 54.222 52.037 -0.194 0.000 0.636 558 A CB -1.096 17.499 19.000 -0.674 0.000 0.810 558 A HN 0.707 nan 8.150 nan 0.000 0.448 559 T N -4.068 110.416 114.554 -0.118 0.000 3.000 559 T HA 0.175 4.492 4.350 -0.055 0.000 0.248 559 T C 1.441 176.124 174.700 -0.029 0.000 1.034 559 T CA 0.755 62.791 62.100 -0.107 0.000 1.060 559 T CB -0.018 68.615 68.868 -0.391 0.000 0.983 559 T HN 0.481 nan 8.240 nan 0.000 0.482 560 E N 1.174 121.366 120.200 -0.014 0.000 2.358 560 E HA 0.038 4.355 4.350 -0.055 0.000 0.195 560 E C 0.493 177.120 176.600 0.046 0.000 1.010 560 E CA 0.443 56.858 56.400 0.025 0.000 0.856 560 E CB 0.164 29.873 29.700 0.015 0.000 0.795 560 E HN 0.746 nan 8.360 nan 0.000 0.504 561 Q N -2.245 117.588 119.800 0.054 0.000 2.544 561 Q HA 0.547 4.854 4.340 -0.055 0.000 0.291 561 Q C 0.108 176.157 176.000 0.082 0.000 1.068 561 Q CA -0.846 55.003 55.803 0.076 0.000 0.785 561 Q CB 1.271 30.067 28.738 0.096 0.000 1.481 561 Q HN -0.058 nan 8.270 nan 0.000 0.430 562 G N -0.046 108.794 108.800 0.066 0.000 4.110 562 G HA2 0.127 4.054 3.960 -0.055 0.000 0.292 562 G HA3 0.127 4.054 3.960 -0.055 0.000 0.292 562 G C -0.588 174.271 174.900 -0.069 0.000 1.020 562 G CA -0.589 44.533 45.100 0.037 0.000 0.808 562 G HN 0.447 nan 8.290 nan 0.000 0.474 563 R N 0.963 121.414 120.500 -0.082 0.000 2.446 563 R HA 0.192 4.499 4.340 -0.055 0.000 0.314 563 R C 1.593 177.705 176.300 -0.313 0.000 1.003 563 R CA -0.218 55.728 56.100 -0.256 0.000 1.018 563 R CB 0.205 30.315 30.300 -0.317 0.000 0.945 563 R HN 0.183 nan 8.270 nan 0.000 0.419 564 M N 3.513 122.872 119.600 -0.402 0.000 2.149 564 M HA -0.258 4.189 4.480 -0.055 0.000 0.261 564 M C 2.058 178.196 176.300 -0.269 0.000 1.064 564 M CA 1.795 56.905 55.300 -0.317 0.000 1.102 564 M CB -0.299 32.043 32.600 -0.431 0.000 1.369 564 M HN 0.633 nan 8.290 nan 0.000 0.408 565 K N 0.255 120.410 120.400 -0.409 0.000 2.127 565 K HA -0.213 4.074 4.320 -0.055 0.000 0.208 565 K C 1.411 177.665 176.600 -0.577 0.000 1.047 565 K CA 1.750 57.734 56.287 -0.505 0.000 0.927 565 K CB 0.030 32.079 32.500 -0.753 0.000 0.716 565 K HN 0.182 nan 8.250 nan 0.000 0.450 566 F N -0.220 119.438 119.950 -0.487 0.000 2.343 566 F HA 0.091 4.592 4.527 -0.044 0.000 0.286 566 F C 2.533 178.285 175.800 -0.080 0.000 1.057 566 F CA 0.608 58.267 58.000 -0.568 0.000 1.365 566 F CB -1.021 37.723 39.000 -0.428 0.000 1.114 566 F HN -0.094 nan 8.300 nan 0.000 0.545 567 T N 0.816 115.453 114.554 0.138 0.000 2.684 567 T HA -0.176 4.141 4.350 -0.055 0.000 0.267 567 T C 2.157 177.016 174.700 0.265 0.000 1.036 567 T CA 1.600 63.818 62.100 0.196 0.000 1.148 567 T CB -0.223 68.748 68.868 0.172 0.000 0.863 567 T HN 0.127 nan 8.240 nan 0.000 0.436 568 R N 0.641 121.227 120.500 0.144 0.000 2.066 568 R HA -0.046 4.261 4.340 -0.055 0.000 0.232 568 R C -0.507 175.891 176.300 0.163 0.000 1.131 568 R CA 1.443 57.618 56.100 0.125 0.000 0.955 568 R CB -1.229 29.086 30.300 0.025 0.000 0.851 568 R HN 0.364 nan 8.270 nan 0.000 0.432 569 P HA -0.054 nan 4.420 nan 0.000 0.222 569 P C 1.081 178.478 177.300 0.162 0.000 1.153 569 P CA 0.957 64.172 63.100 0.193 0.000 0.798 569 P CB 0.051 31.943 31.700 0.321 0.000 0.796 570 L N -2.254 119.098 121.223 0.214 0.000 1.994 570 L HA -0.178 4.129 4.340 -0.055 0.000 0.208 570 L C 2.310 179.162 176.870 -0.030 0.000 1.071 570 L CA 1.577 56.443 54.840 0.043 0.000 0.745 570 L CB -1.028 41.029 42.059 -0.002 0.000 0.892 570 L HN -0.090 nan 8.230 nan 0.000 0.431 571 F N 0.619 120.578 119.950 0.015 0.000 2.095 571 F HA -0.259 4.234 4.527 -0.057 0.000 0.298 571 F C 2.588 178.367 175.800 -0.034 0.000 1.104 571 F CA 1.591 59.576 58.000 -0.025 0.000 1.232 571 F CB -0.425 38.542 39.000 -0.055 0.000 0.987 571 F HN -0.053 nan 8.300 nan 0.000 0.475 572 K N -0.208 120.287 120.400 0.159 0.000 2.063 572 K HA -0.199 4.088 4.320 -0.055 0.000 0.208 572 K C 1.706 178.340 176.600 0.057 0.000 1.048 572 K CA 1.767 58.100 56.287 0.075 0.000 0.928 572 K CB -0.447 32.074 32.500 0.035 0.000 0.713 572 K HN 0.191 nan 8.250 nan 0.000 0.442 573 D N 1.111 121.529 120.400 0.031 0.000 2.097 573 D HA -0.125 4.482 4.640 -0.055 0.000 0.195 573 D C 1.966 178.300 176.300 0.056 0.000 0.989 573 D CA 0.989 54.990 54.000 0.002 0.000 0.827 573 D CB -0.257 40.505 40.800 -0.064 0.000 0.966 573 D HN 0.081 nan 8.370 nan 0.000 0.456 574 L N 0.405 121.655 121.223 0.045 0.000 2.083 574 L HA -0.147 4.160 4.340 -0.055 0.000 0.209 574 L C 2.421 179.353 176.870 0.105 0.000 1.083 574 L CA 1.156 56.037 54.840 0.069 0.000 0.752 574 L CB -0.347 41.691 42.059 -0.034 0.000 0.899 574 L HN -0.010 nan 8.230 nan 0.000 0.433 575 A N -0.279 122.599 122.820 0.096 0.000 1.930 575 A HA -0.044 4.243 4.320 -0.055 0.000 0.217 575 A C 2.406 180.149 177.584 0.266 0.000 1.175 575 A CA 1.469 53.571 52.037 0.109 0.000 0.627 575 A CB -0.512 18.525 19.000 0.062 0.000 0.815 575 A HN 0.380 nan 8.150 nan 0.000 0.443 576 A N -1.699 121.230 122.820 0.182 0.000 2.123 576 A HA 0.289 4.576 4.320 -0.055 0.000 0.214 576 A C 0.628 178.345 177.584 0.221 0.000 1.152 576 A CA 0.006 52.140 52.037 0.161 0.000 0.728 576 A CB -0.282 18.767 19.000 0.081 0.000 0.814 576 A HN 0.422 nan 8.150 nan 0.000 0.464 577 F N 2.654 122.628 119.950 0.039 0.000 2.438 577 F HA 0.269 4.763 4.527 -0.055 0.000 0.360 577 F C 0.996 176.830 175.800 0.056 0.000 1.118 577 F CA -1.734 56.280 58.000 0.023 0.000 1.164 577 F CB 0.497 39.495 39.000 -0.005 0.000 1.131 577 F HN 0.363 nan 8.300 nan 0.000 0.527 578 D N 4.039 124.559 120.400 0.201 0.000 2.158 578 D HA -0.244 4.363 4.640 -0.055 0.000 0.197 578 D C 1.342 177.512 176.300 -0.217 0.000 0.995 578 D CA 1.472 55.466 54.000 -0.010 0.000 0.846 578 D CB -0.154 40.656 40.800 0.016 0.000 0.941 578 D HN 0.379 nan 8.370 nan 0.000 0.456 579 K N 0.147 120.168 120.400 -0.633 0.000 2.147 579 K HA -0.026 4.261 4.320 -0.055 0.000 0.205 579 K C 2.102 178.397 176.600 -0.508 0.000 1.049 579 K CA 1.384 57.267 56.287 -0.672 0.000 0.936 579 K CB -0.295 31.605 32.500 -1.000 0.000 0.722 579 K HN 0.476 nan 8.250 nan 0.000 0.446 580 S N -0.604 114.789 115.700 -0.512 0.000 2.539 580 S HA 0.014 4.451 4.470 -0.055 0.000 0.221 580 S C 1.666 176.231 174.600 -0.059 0.000 0.987 580 S CA -0.343 57.731 58.200 -0.210 0.000 0.929 580 S CB -0.203 62.920 63.200 -0.128 0.000 0.832 580 S HN 0.272 nan 8.310 nan 0.000 0.492 581 H N 2.753 121.768 119.070 -0.092 0.000 2.289 581 H HA -0.149 4.375 4.556 -0.054 0.000 0.296 581 H C 0.925 176.257 175.328 0.008 0.000 1.091 581 H CA 2.456 58.496 56.048 -0.014 0.000 1.274 581 H CB -0.370 29.386 29.762 -0.009 0.000 1.364 581 H HN 0.366 nan 8.280 nan 0.000 0.490 582 D N 0.343 120.798 120.400 0.091 0.000 2.117 582 D HA -0.136 4.471 4.640 -0.055 0.000 0.198 582 D C 2.355 178.651 176.300 -0.006 0.000 0.982 582 D CA 0.734 54.768 54.000 0.057 0.000 0.828 582 D CB -0.467 40.384 40.800 0.085 0.000 0.967 582 D HN 0.505 nan 8.370 nan 0.000 0.464 583 Q N 0.127 119.920 119.800 -0.011 0.000 2.124 583 Q HA -0.111 4.196 4.340 -0.055 0.000 0.202 583 Q C 2.027 178.046 176.000 0.032 0.000 0.977 583 Q CA 1.330 57.135 55.803 0.002 0.000 0.850 583 Q CB 0.005 28.731 28.738 -0.021 0.000 0.901 583 Q HN 0.219 nan 8.270 nan 0.000 0.429 584 A N -0.318 122.506 122.820 0.007 0.000 1.877 584 A HA -0.145 4.142 4.320 -0.055 0.000 0.216 584 A C 2.177 179.876 177.584 0.190 0.000 1.186 584 A CA 1.519 53.620 52.037 0.106 0.000 0.620 584 A CB -0.720 18.311 19.000 0.052 0.000 0.822 584 A HN 0.283 nan 8.150 nan 0.000 0.443 585 V N 0.009 119.926 119.914 0.006 0.000 2.295 585 V HA -0.259 3.828 4.120 -0.055 0.000 0.246 585 V C 2.643 178.810 176.094 0.122 0.000 1.049 585 V CA 2.176 64.497 62.300 0.035 0.000 1.024 585 V CB -0.832 30.944 31.823 -0.079 0.000 0.648 585 V HN 0.504 nan 8.190 nan 0.000 0.447 586 R N -0.226 120.324 120.500 0.083 0.000 2.103 586 R HA -0.174 4.134 4.340 -0.055 0.000 0.242 586 R C 2.395 178.774 176.300 0.132 0.000 1.142 586 R CA 2.094 58.244 56.100 0.083 0.000 0.960 586 R CB -0.776 29.559 30.300 0.058 0.000 0.858 586 R HN 0.533 nan 8.270 nan 0.000 0.439 587 T N 0.328 115.003 114.554 0.202 0.000 2.777 587 T HA -0.196 4.121 4.350 -0.055 0.000 0.266 587 T C 1.467 176.401 174.700 0.391 0.000 1.040 587 T CA 1.455 63.739 62.100 0.307 0.000 1.141 587 T CB -0.470 68.568 68.868 0.285 0.000 0.868 587 T HN 0.333 nan 8.240 nan 0.000 0.444 588 Y N 2.107 122.534 120.300 0.213 0.000 2.097 588 Y HA -0.232 4.284 4.550 -0.057 0.000 0.282 588 Y C 2.496 178.406 175.900 0.016 0.000 1.152 588 Y CA 1.522 59.598 58.100 -0.041 0.000 1.136 588 Y CB -0.637 37.614 38.460 -0.348 0.000 0.975 588 Y HN 0.226 nan 8.280 nan 0.000 0.498 589 Q N 0.012 119.709 119.800 -0.172 0.000 2.135 589 Q HA -0.222 4.085 4.340 -0.055 0.000 0.204 589 Q C 2.092 177.979 176.000 -0.188 0.000 0.981 589 Q CA 2.067 57.719 55.803 -0.252 0.000 0.856 589 Q CB -0.176 28.521 28.738 -0.069 0.000 0.902 589 Q HN 0.671 nan 8.270 nan 0.000 0.425 590 E N -0.620 119.538 120.200 -0.070 0.000 2.152 590 E HA -0.152 4.165 4.350 -0.055 0.000 0.192 590 E C 1.425 177.916 176.600 -0.182 0.000 0.983 590 E CA 0.890 57.228 56.400 -0.103 0.000 0.818 590 E CB 0.055 29.709 29.700 -0.078 0.000 0.758 590 E HN 0.506 nan 8.360 nan 0.000 0.467 591 H N 0.142 119.156 119.070 -0.092 0.000 2.562 591 H HA 0.080 4.603 4.556 -0.055 0.000 0.267 591 H C 1.794 177.050 175.328 -0.121 0.000 0.959 591 H CA 0.665 56.681 56.048 -0.053 0.000 1.204 591 H CB 0.281 30.070 29.762 0.046 0.000 1.430 591 H HN -0.019 nan 8.280 nan 0.000 0.545 592 K N 1.225 121.507 120.400 -0.198 0.000 2.034 592 K HA -0.222 4.065 4.320 -0.055 0.000 0.214 592 K C 2.160 178.677 176.600 -0.138 0.000 1.051 592 K CA 1.672 57.764 56.287 -0.325 0.000 0.931 592 K CB -0.234 31.875 32.500 -0.652 0.000 0.715 592 K HN 0.262 nan 8.250 nan 0.000 0.446 593 A N 0.324 123.075 122.820 -0.116 0.000 2.067 593 A HA -0.082 4.205 4.320 -0.055 0.000 0.219 593 A C 1.851 179.420 177.584 -0.025 0.000 1.158 593 A CA 1.685 53.682 52.037 -0.066 0.000 0.661 593 A CB -0.366 18.594 19.000 -0.067 0.000 0.801 593 A HN 0.554 nan 8.150 nan 0.000 0.452 594 S N -1.779 113.918 115.700 -0.006 0.000 2.568 594 S HA 0.483 4.920 4.470 -0.055 0.000 0.232 594 S C 0.465 175.113 174.600 0.080 0.000 0.975 594 S CA -0.423 57.800 58.200 0.038 0.000 0.949 594 S CB -0.276 62.944 63.200 0.033 0.000 0.829 594 S HN 0.417 nan 8.310 nan 0.000 0.479 595 M N 1.844 121.485 119.600 0.069 0.000 2.371 595 M HA 0.314 4.761 4.480 -0.055 0.000 0.301 595 M C 0.551 176.904 176.300 0.090 0.000 1.173 595 M CA -0.672 54.691 55.300 0.106 0.000 1.020 595 M CB 0.550 33.212 32.600 0.104 0.000 1.490 595 M HN 0.266 nan 8.290 nan 0.000 0.485 596 H N 3.328 122.420 119.070 0.036 0.000 2.928 596 H HA 0.047 4.573 4.556 -0.051 0.000 0.338 596 H C -1.845 173.462 175.328 -0.034 0.000 1.047 596 H CA -0.720 55.324 56.048 -0.007 0.000 1.435 596 H CB 0.932 30.696 29.762 0.002 0.000 1.428 596 H HN 0.347 nan 8.280 nan 0.000 0.590 597 P HA -0.156 nan 4.420 nan 0.000 0.218 597 P C 1.592 178.883 177.300 -0.015 0.000 1.149 597 P CA 0.716 63.729 63.100 -0.145 0.000 0.817 597 P CB 0.426 31.992 31.700 -0.224 0.000 0.785 598 V N 0.448 120.420 119.914 0.098 0.000 2.283 598 V HA -0.178 3.909 4.120 -0.055 0.000 0.243 598 V C 2.655 178.776 176.094 0.045 0.000 1.039 598 V CA 2.599 64.948 62.300 0.080 0.000 1.016 598 V CB -1.952 29.893 31.823 0.036 0.000 0.650 598 V HN 0.150 nan 8.190 nan 0.000 0.449 599 T N 0.864 115.459 114.554 0.069 0.000 2.665 599 T HA -0.252 4.066 4.350 -0.055 0.000 0.268 599 T C 2.077 176.794 174.700 0.028 0.000 1.035 599 T CA 1.879 63.969 62.100 -0.017 0.000 1.151 599 T CB -0.578 68.273 68.868 -0.028 0.000 0.862 599 T HN 0.563 nan 8.240 nan 0.000 0.438 600 A N 2.082 124.955 122.820 0.088 0.000 1.883 600 A HA -0.116 4.171 4.320 -0.055 0.000 0.217 600 A C 2.316 179.985 177.584 0.141 0.000 1.186 600 A CA 1.935 54.067 52.037 0.158 0.000 0.624 600 A CB -0.743 18.315 19.000 0.097 0.000 0.822 600 A HN 0.419 nan 8.150 nan 0.000 0.444 601 M N -0.292 119.350 119.600 0.070 0.000 2.117 601 M HA -0.086 4.361 4.480 -0.055 0.000 0.262 601 M C 1.967 178.267 176.300 -0.000 0.000 1.065 601 M CA 1.802 57.130 55.300 0.048 0.000 1.114 601 M CB -0.830 31.795 32.600 0.042 0.000 1.361 601 M HN 0.420 nan 8.290 nan 0.000 0.408 602 L N -0.747 120.460 121.223 -0.026 0.000 2.072 602 L HA -0.145 4.162 4.340 -0.055 0.000 0.205 602 L C 2.457 179.251 176.870 -0.127 0.000 1.079 602 L CA 0.560 55.367 54.840 -0.055 0.000 0.752 602 L CB -0.783 41.248 42.059 -0.047 0.000 0.906 602 L HN 0.062 nan 8.230 nan 0.000 0.436 603 V N 0.418 120.216 119.914 -0.194 0.000 2.332 603 V HA -0.243 3.844 4.120 -0.055 0.000 0.248 603 V C 2.655 178.361 176.094 -0.646 0.000 1.055 603 V CA 2.070 64.126 62.300 -0.406 0.000 1.038 603 V CB -1.370 30.137 31.823 -0.527 0.000 0.651 603 V HN 0.582 nan 8.190 nan 0.000 0.450 604 G N -0.140 108.292 108.800 -0.613 0.000 2.491 604 G HA2 -0.297 3.630 3.960 -0.055 0.000 0.218 604 G HA3 -0.297 3.630 3.960 -0.055 0.000 0.218 604 G C 1.643 176.407 174.900 -0.228 0.000 1.180 604 G CA 1.166 45.996 45.100 -0.451 0.000 0.774 604 G HN 0.486 nan 8.290 nan 0.000 0.562 605 K N 0.253 120.576 120.400 -0.128 0.000 2.009 605 K HA -0.103 4.184 4.320 -0.055 0.000 0.210 605 K C 2.241 178.791 176.600 -0.083 0.000 1.049 605 K CA 1.418 57.665 56.287 -0.066 0.000 0.929 605 K CB -0.249 32.239 32.500 -0.021 0.000 0.714 605 K HN 0.141 nan 8.250 nan 0.000 0.440 606 D N 0.788 121.118 120.400 -0.116 0.000 2.133 606 D HA -0.159 4.448 4.640 -0.055 0.000 0.195 606 D C 1.640 177.881 176.300 -0.099 0.000 0.997 606 D CA 1.152 55.095 54.000 -0.096 0.000 0.840 606 D CB -0.074 40.662 40.800 -0.106 0.000 0.947 606 D HN 0.019 nan 8.370 nan 0.000 0.452 607 L N 0.208 121.322 121.223 -0.181 0.000 2.492 607 L HA 0.089 4.396 4.340 -0.055 0.000 0.223 607 L C 0.593 177.422 176.870 -0.070 0.000 1.132 607 L CA 0.474 55.224 54.840 -0.150 0.000 0.850 607 L CB -0.449 41.429 42.059 -0.301 0.000 0.966 607 L HN 0.009 nan 8.230 nan 0.000 0.454 608 K N -0.456 119.906 120.400 -0.063 0.000 3.150 608 K HA -0.161 4.127 4.320 -0.055 0.000 0.267 608 K C -0.045 176.558 176.600 0.004 0.000 1.028 608 K CA 0.718 56.997 56.287 -0.014 0.000 0.753 608 K CB -1.977 30.532 32.500 0.015 0.000 1.288 608 K HN 0.304 nan 8.250 nan 0.000 0.473 609 V N 0.000 119.907 119.914 -0.011 0.000 2.409 609 V HA 0.000 4.087 4.120 -0.055 0.000 0.244 609 V CA 0.000 62.331 62.300 0.053 0.000 1.235 609 V CB 0.000 31.887 31.823 0.107 0.000 1.184 609 V HN 0.000 nan 8.190 nan 0.000 0.556