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 3epm_1_A DATA FIRST_RESID 13 DATA SEQUENCE TISTGPIPGS RKVYQAGELF PELRVPFREV AVHPSANEPP VTIYDPSGPY DATA SEQUENCE SDPAIQIDIE KGLPRTREAL VVARGDVEEV ADPRQXXXXX XXXXXXXXXA DATA SEQUENCE PEFPDTGRKI YRAKPGKLVT QLEYARAGII TAEXEYVAIR ENLRREQDRP DATA SEQUENCE CVRDGEDFGA SIPDFVTPEF VRQEIARGRA IIPANINHGE LEPXAIGRNF DATA SEQUENCE LVKINANIGN XXXXXTVADE VDKLVWATRW GADTVXDLST GRNIHNIRDW DATA SEQUENCE IIRNSSVPIG TVPIYQALEK VNGVAEDLNW EVFRDTLIEQ CEQGVDYFTI DATA SEQUENCE HAGVRLPFIP XTAKRVTGIV SRGGSIXAKW CLAHHKENFL YERFDEICEI DATA SEQUENCE XRAYDVSFSL GDGLRPGSTA DANDEAQFSE LRTLGELTKV AWKHGVQVXI DATA SEQUENCE EGPGHVAXHK IKANXDEQLK HCHEAPFYTL GPLTTDIAPG YDHITSAIGA DATA SEQUENCE AXIGWFGTAX LCYVTPKEHL GLPDRDDVKT GVITYKLAAH AADLAKGHPG DATA SEQUENCE AAXWDDAISR ARFEFRWEDQ FNLGLDPETA RKFH 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 13 T HA 0.000 nan 4.350 nan 0.000 0.228 13 T C 0.000 174.755 174.700 0.091 0.000 1.109 13 T CA 0.000 62.150 62.100 0.082 0.000 1.349 13 T CB 0.000 68.919 68.868 0.084 0.000 0.612 14 I N 2.198 122.872 120.570 0.174 0.000 2.499 14 I HA 0.742 4.913 4.170 0.000 0.000 0.296 14 I C 1.180 177.447 176.117 0.249 0.000 0.992 14 I CA -0.460 60.933 61.300 0.156 0.000 1.297 14 I CB 1.579 39.652 38.000 0.121 0.000 1.410 14 I HN 0.155 nan 8.210 nan 0.000 0.507 15 S N 0.746 116.554 115.700 0.180 0.000 2.505 15 S HA 0.117 4.587 4.470 0.000 0.000 0.216 15 S C 0.675 175.334 174.600 0.097 0.000 1.018 15 S CA 0.468 58.794 58.200 0.209 0.000 0.911 15 S CB 0.111 63.395 63.200 0.139 0.000 0.818 15 S HN 0.911 nan 8.310 nan 0.000 0.497 16 T N -1.348 113.261 114.554 0.092 0.000 2.907 16 T HA 0.739 5.089 4.350 0.000 0.000 0.290 16 T C 0.136 174.875 174.700 0.065 0.000 1.066 16 T CA -0.043 62.116 62.100 0.098 0.000 1.012 16 T CB 1.550 70.505 68.868 0.145 0.000 1.184 16 T HN 0.587 nan 8.240 nan 0.000 0.522 17 G N 1.368 110.203 108.800 0.059 0.000 2.661 17 G HA2 0.111 4.072 3.960 0.000 0.000 0.685 17 G HA3 0.111 4.072 3.960 0.000 0.000 0.685 17 G C -3.134 171.769 174.900 0.005 0.000 1.298 17 G CA -0.733 44.388 45.100 0.035 0.000 0.855 17 G HN 0.852 nan 8.290 nan 0.000 0.560 18 P HA 0.339 nan 4.420 nan 0.000 0.267 18 P C 0.252 177.532 177.300 -0.033 0.000 1.201 18 P CA -0.062 63.030 63.100 -0.014 0.000 0.775 18 P CB 0.342 32.044 31.700 0.003 0.000 0.854 19 I N 4.326 124.861 120.570 -0.058 0.000 2.352 19 I HA 0.175 4.345 4.170 0.000 0.000 0.290 19 I C -1.896 174.216 176.117 -0.008 0.000 1.036 19 I CA -2.300 58.952 61.300 -0.079 0.000 1.336 19 I CB 0.533 38.456 38.000 -0.128 0.000 1.407 19 I HN 0.189 nan 8.210 nan 0.000 0.497 20 P HA -0.030 nan 4.420 nan 0.000 0.260 20 P C 0.854 178.203 177.300 0.082 0.000 1.172 20 P CA 0.836 63.976 63.100 0.067 0.000 0.760 20 P CB 0.411 32.171 31.700 0.100 0.000 0.773 21 G N 1.712 110.558 108.800 0.076 0.000 2.176 21 G HA2 -0.191 3.769 3.960 0.000 0.000 0.253 21 G HA3 -0.191 3.769 3.960 0.000 0.000 0.253 21 G C 0.177 175.108 174.900 0.050 0.000 0.979 21 G CA 0.265 45.413 45.100 0.080 0.000 0.641 21 G HN 0.915 nan 8.290 nan 0.000 0.530 22 S N -0.866 114.851 115.700 0.029 0.000 2.627 22 S HA 0.884 5.354 4.470 0.000 0.000 0.283 22 S C -0.483 174.111 174.600 -0.010 0.000 1.127 22 S CA 0.030 58.231 58.200 0.002 0.000 0.863 22 S CB 2.325 65.517 63.200 -0.012 0.000 1.121 22 S HN 1.317 nan 8.310 nan 0.000 0.479 23 R N 0.144 120.630 120.500 -0.023 0.000 2.795 23 R HA 0.691 5.031 4.340 0.000 0.000 0.275 23 R C -1.339 174.930 176.300 -0.053 0.000 0.981 23 R CA -1.092 54.992 56.100 -0.026 0.000 0.917 23 R CB 1.082 31.376 30.300 -0.010 0.000 1.202 23 R HN 0.533 nan 8.270 nan 0.000 0.469 24 K N 1.699 122.062 120.400 -0.062 0.000 2.339 24 K HA 0.242 4.562 4.320 0.000 0.000 0.286 24 K C -0.509 176.004 176.600 -0.145 0.000 1.050 24 K CA -0.376 55.830 56.287 -0.135 0.000 0.956 24 K CB 1.066 33.489 32.500 -0.128 0.000 0.990 24 K HN 0.585 nan 8.250 nan 0.000 0.475 25 V N 1.573 121.349 119.914 -0.230 0.000 3.001 25 V HA 0.655 4.775 4.120 0.000 0.000 0.314 25 V C -1.336 174.559 176.094 -0.332 0.000 1.099 25 V CA -0.892 61.318 62.300 -0.149 0.000 0.989 25 V CB 1.289 33.086 31.823 -0.044 0.000 1.040 25 V HN 0.690 nan 8.190 nan 0.000 0.434 26 Y N 1.114 121.446 120.300 0.054 0.000 2.524 26 Y HA 0.724 5.274 4.550 0.000 0.000 0.344 26 Y C 0.090 176.037 175.900 0.078 0.000 1.012 26 Y CA -0.472 57.660 58.100 0.053 0.000 1.068 26 Y CB 2.211 40.665 38.460 -0.010 0.000 1.249 26 Y HN 0.849 nan 8.280 nan 0.000 0.468 27 Q N 1.631 121.586 119.800 0.258 0.000 2.345 27 Q HA 0.849 5.189 4.340 0.000 0.000 0.268 27 Q C -1.511 174.548 176.000 0.100 0.000 1.054 27 Q CA -0.942 54.959 55.803 0.164 0.000 0.835 27 Q CB 1.890 30.745 28.738 0.195 0.000 1.339 27 Q HN 0.827 nan 8.270 nan 0.000 0.447 28 A N 1.904 124.764 122.820 0.066 0.000 2.306 28 A HA 0.790 5.110 4.320 0.000 0.000 0.330 28 A C 0.086 177.695 177.584 0.042 0.000 1.146 28 A CA -0.060 52.001 52.037 0.040 0.000 0.827 28 A CB 1.089 20.108 19.000 0.032 0.000 1.178 28 A HN 0.832 nan 8.150 nan 0.000 0.490 29 G N -0.499 108.330 108.800 0.048 0.000 2.539 29 G HA2 0.456 4.416 3.960 0.000 0.000 0.258 29 G HA3 0.456 4.416 3.960 0.000 0.000 0.258 29 G C 0.141 175.088 174.900 0.077 0.000 1.202 29 G CA -0.135 45.015 45.100 0.084 0.000 0.851 29 G HN 0.805 nan 8.290 nan 0.000 0.556 30 E N 0.589 120.837 120.200 0.080 0.000 2.207 30 E HA 0.086 4.437 4.350 0.000 0.000 0.197 30 E C 2.500 179.094 176.600 -0.011 0.000 0.914 30 E CA -0.328 56.094 56.400 0.037 0.000 0.914 30 E CB 0.035 29.758 29.700 0.040 0.000 0.893 30 E HN 0.336 nan 8.360 nan 0.000 0.479 31 L N 0.328 121.544 121.223 -0.011 0.000 2.043 31 L HA -0.110 4.230 4.340 0.000 0.000 0.212 31 L C 0.325 176.906 176.870 -0.482 0.000 1.075 31 L CA 1.260 55.972 54.840 -0.213 0.000 0.752 31 L CB 0.074 42.071 42.059 -0.103 0.000 0.891 31 L HN 0.047 nan 8.230 nan 0.000 0.432 32 F N -1.405 118.548 119.950 0.005 0.000 2.564 32 F HA 0.300 4.827 4.527 0.000 0.000 0.368 32 F C -1.754 174.046 175.800 0.000 0.000 1.127 32 F CA -1.738 56.261 58.000 -0.000 0.000 1.170 32 F CB 0.605 39.608 39.000 0.005 0.000 1.397 32 F HN -0.211 nan 8.300 nan 0.000 0.493 33 P HA -0.173 nan 4.420 nan 0.000 0.228 33 P C 1.208 178.540 177.300 0.055 0.000 1.151 33 P CA 1.116 64.248 63.100 0.052 0.000 0.770 33 P CB 0.213 31.921 31.700 0.013 0.000 0.786 34 E N -0.603 119.644 120.200 0.079 0.000 2.447 34 E HA 0.008 4.358 4.350 0.000 0.000 0.195 34 E C 0.516 177.143 176.600 0.045 0.000 1.028 34 E CA 0.083 56.512 56.400 0.047 0.000 0.876 34 E CB -0.504 29.222 29.700 0.044 0.000 0.885 34 E HN 0.274 nan 8.360 nan 0.000 0.500 35 L N 2.438 123.709 121.223 0.080 0.000 2.453 35 L HA 0.139 4.480 4.340 0.000 0.000 0.272 35 L C 0.444 177.317 176.870 0.005 0.000 1.182 35 L CA 0.128 55.009 54.840 0.069 0.000 0.858 35 L CB 0.313 42.423 42.059 0.084 0.000 1.120 35 L HN -0.151 nan 8.230 nan 0.000 0.474 36 R N 3.526 124.022 120.500 -0.007 0.000 2.358 36 R HA 0.371 4.711 4.340 0.000 0.000 0.309 36 R C -0.992 175.313 176.300 0.009 0.000 1.026 36 R CA -0.613 55.480 56.100 -0.012 0.000 0.909 36 R CB 1.335 31.538 30.300 -0.161 0.000 1.153 36 R HN 0.281 nan 8.270 nan 0.000 0.515 37 V N 5.533 125.331 119.914 -0.194 0.000 2.498 37 V HA 0.283 4.403 4.120 0.000 0.000 0.279 37 V C -1.955 173.905 176.094 -0.391 0.000 1.048 37 V CA -1.823 60.148 62.300 -0.549 0.000 0.967 37 V CB 1.586 32.960 31.823 -0.748 0.000 0.988 37 V HN 0.446 nan 8.190 nan 0.000 0.473 38 P HA 0.569 nan 4.420 nan 0.000 0.282 38 P C -1.084 175.561 177.300 -1.091 0.000 1.249 38 P CA -0.181 62.477 63.100 -0.736 0.000 0.806 38 P CB 0.661 32.072 31.700 -0.481 0.000 0.984 39 F N -0.247 119.432 119.950 -0.452 0.000 2.711 39 F HA 0.550 5.077 4.527 0.000 0.000 0.313 39 F C 0.285 175.900 175.800 -0.309 0.000 1.141 39 F CA -0.913 56.883 58.000 -0.340 0.000 0.941 39 F CB 1.831 40.672 39.000 -0.264 0.000 1.349 39 F HN 0.159 nan 8.300 nan 0.000 0.464 40 R N 0.750 121.237 120.500 -0.022 0.000 2.807 40 R HA 0.698 5.038 4.340 0.000 0.000 0.276 40 R C -1.592 174.662 176.300 -0.076 0.000 0.979 40 R CA -0.826 55.229 56.100 -0.075 0.000 0.928 40 R CB 2.720 32.965 30.300 -0.091 0.000 1.191 40 R HN 0.725 nan 8.270 nan 0.000 0.471 41 E N 2.268 122.423 120.200 -0.076 0.000 2.224 41 E HA 0.314 4.664 4.350 0.000 0.000 0.265 41 E C -1.455 175.109 176.600 -0.060 0.000 0.878 41 E CA -0.967 55.384 56.400 -0.082 0.000 0.759 41 E CB 2.402 32.061 29.700 -0.069 0.000 1.164 41 E HN 0.433 nan 8.360 nan 0.000 0.414 42 V N 3.253 123.129 119.914 -0.063 0.000 2.357 42 V HA 0.494 4.614 4.120 0.000 0.000 0.284 42 V C 0.121 176.207 176.094 -0.014 0.000 1.018 42 V CA -0.651 61.635 62.300 -0.023 0.000 0.841 42 V CB 1.037 32.858 31.823 -0.003 0.000 0.991 42 V HN 0.769 nan 8.190 nan 0.000 0.437 43 A N 5.185 128.003 122.820 -0.003 0.000 2.327 43 A HA 0.804 5.124 4.320 0.000 0.000 0.283 43 A C 0.019 177.614 177.584 0.017 0.000 1.127 43 A CA -0.320 51.716 52.037 -0.002 0.000 0.810 43 A CB 1.079 20.075 19.000 -0.008 0.000 1.066 43 A HN 1.222 nan 8.150 nan 0.000 0.492 44 V N 0.260 120.186 119.914 0.020 0.000 3.096 44 V HA 0.546 4.667 4.120 0.000 0.000 0.319 44 V C 0.348 176.477 176.094 0.058 0.000 1.103 44 V CA -0.881 61.447 62.300 0.047 0.000 1.016 44 V CB 0.698 32.550 31.823 0.048 0.000 1.090 44 V HN 0.962 nan 8.190 nan 0.000 0.449 45 H N 2.220 121.291 119.070 0.001 0.000 3.092 45 H HA 0.152 4.708 4.556 0.000 0.000 0.332 45 H C -1.899 173.431 175.328 0.004 0.000 1.029 45 H CA 0.290 56.341 56.048 0.005 0.000 1.376 45 H CB 1.139 30.903 29.762 0.004 0.000 1.329 45 H HN 0.530 nan 8.280 nan 0.000 0.598 46 P HA -0.189 nan 4.420 nan 0.000 0.218 46 P C 1.451 178.782 177.300 0.052 0.000 1.149 46 P CA 1.860 64.908 63.100 -0.087 0.000 0.817 46 P CB 0.055 31.654 31.700 -0.168 0.000 0.785 47 S N -0.125 115.706 115.700 0.219 0.000 2.420 47 S HA -0.196 4.274 4.470 0.000 0.000 0.237 47 S C 2.026 176.690 174.600 0.107 0.000 1.023 47 S CA 1.319 59.630 58.200 0.185 0.000 0.991 47 S CB -1.417 61.922 63.200 0.233 0.000 0.792 47 S HN 0.145 nan 8.310 nan 0.000 0.488 48 A N 1.707 124.592 122.820 0.109 0.000 2.119 48 A HA 0.091 4.411 4.320 0.000 0.000 0.217 48 A C 1.108 178.718 177.584 0.044 0.000 1.153 48 A CA 0.699 52.776 52.037 0.065 0.000 0.692 48 A CB -0.704 18.334 19.000 0.062 0.000 0.799 48 A HN 0.586 nan 8.150 nan 0.000 0.458 49 N N 0.284 119.007 118.700 0.037 0.000 2.735 49 N HA -0.133 4.607 4.740 0.000 0.000 0.248 49 N C -0.725 174.794 175.510 0.015 0.000 1.083 49 N CA 1.301 54.363 53.050 0.021 0.000 0.703 49 N CB -0.954 37.545 38.487 0.021 0.000 1.005 49 N HN 0.788 nan 8.380 nan 0.000 0.550 50 E N 0.199 120.409 120.200 0.016 0.000 2.207 50 E HA 0.473 4.823 4.350 0.000 0.000 0.270 50 E C -2.165 174.436 176.600 0.001 0.000 0.927 50 E CA -1.602 54.804 56.400 0.011 0.000 0.799 50 E CB 1.184 30.895 29.700 0.018 0.000 1.172 50 E HN 0.044 nan 8.360 nan 0.000 0.404 51 P HA 0.214 nan 4.420 nan 0.000 0.274 51 P C -2.583 174.705 177.300 -0.021 0.000 1.246 51 P CA -1.320 61.769 63.100 -0.018 0.000 0.795 51 P CB -0.368 31.318 31.700 -0.025 0.000 1.006 52 P HA 0.056 nan 4.420 nan 0.000 0.268 52 P C -0.682 176.582 177.300 -0.060 0.000 1.205 52 P CA 0.003 63.079 63.100 -0.039 0.000 0.771 52 P CB 0.263 31.935 31.700 -0.047 0.000 0.858 53 V N 3.514 123.389 119.914 -0.065 0.000 2.530 53 V HA 0.140 4.260 4.120 0.000 0.000 0.282 53 V C 0.581 176.568 176.094 -0.178 0.000 1.048 53 V CA 0.279 62.514 62.300 -0.109 0.000 0.997 53 V CB 0.781 32.544 31.823 -0.099 0.000 0.987 53 V HN 0.547 nan 8.190 nan 0.000 0.477 54 T N 7.064 121.493 114.554 -0.208 0.000 2.767 54 T HA 0.624 4.975 4.350 0.000 0.000 0.288 54 T C -0.204 174.323 174.700 -0.288 0.000 0.963 54 T CA -0.059 61.897 62.100 -0.241 0.000 1.019 54 T CB 0.495 69.186 68.868 -0.296 0.000 0.923 54 T HN 0.375 nan 8.240 nan 0.000 0.468 55 I N 2.490 122.907 120.570 -0.255 0.000 2.569 55 I HA 0.325 4.495 4.170 0.000 0.000 0.296 55 I C -0.572 175.533 176.117 -0.019 0.000 1.028 55 I CA -1.281 59.821 61.300 -0.331 0.000 1.082 55 I CB 1.925 39.614 38.000 -0.517 0.000 1.264 55 I HN 0.608 nan 8.210 nan 0.000 0.429 56 Y N 4.504 124.760 120.300 -0.073 0.000 2.544 56 Y HA 0.069 4.619 4.550 0.000 0.000 0.330 56 Y C -0.249 175.630 175.900 -0.035 0.000 1.136 56 Y CA 0.362 58.475 58.100 0.022 0.000 1.417 56 Y CB 0.479 38.964 38.460 0.042 0.000 1.229 56 Y HN 0.479 nan 8.280 nan 0.000 0.532 57 D N 8.385 128.604 120.400 -0.302 0.000 2.473 57 D HA 0.302 4.943 4.640 0.000 0.000 0.253 57 D C -2.391 173.756 176.300 -0.256 0.000 1.233 57 D CA -2.140 51.744 54.000 -0.193 0.000 0.908 57 D CB 1.708 42.389 40.800 -0.199 0.000 1.170 57 D HN 0.305 nan 8.370 nan 0.000 0.558 58 P HA 0.062 nan 4.420 nan 0.000 0.268 58 P C 0.810 178.089 177.300 -0.036 0.000 1.329 58 P CA 0.017 63.093 63.100 -0.041 0.000 0.899 58 P CB 0.310 32.064 31.700 0.090 0.000 1.378 59 S N -0.876 114.787 115.700 -0.061 0.000 2.419 59 S HA 0.141 4.611 4.470 0.000 0.000 0.233 59 S C 1.390 176.011 174.600 0.035 0.000 1.016 59 S CA 0.747 58.924 58.200 -0.039 0.000 0.974 59 S CB -1.440 61.705 63.200 -0.092 0.000 0.786 59 S HN 0.441 nan 8.310 nan 0.000 0.492 60 G N 1.800 110.596 108.800 -0.008 0.000 2.642 60 G HA2 -0.191 3.769 3.960 0.000 0.000 0.231 60 G HA3 -0.191 3.769 3.960 0.000 0.000 0.231 60 G C -2.008 172.899 174.900 0.011 0.000 1.338 60 G CA -0.272 44.838 45.100 0.016 0.000 0.883 60 G HN 0.285 nan 8.290 nan 0.000 0.570 61 P HA -0.035 nan 4.420 nan 0.000 0.221 61 P C 1.364 178.583 177.300 -0.135 0.000 1.145 61 P CA 1.613 64.647 63.100 -0.111 0.000 0.795 61 P CB -0.138 31.424 31.700 -0.229 0.000 0.775 62 Y N -0.229 120.071 120.300 0.001 0.000 2.497 62 Y HA -0.087 4.463 4.550 0.000 0.000 0.292 62 Y C 2.078 177.968 175.900 -0.018 0.000 1.137 62 Y CA 1.434 59.534 58.100 -0.000 0.000 1.285 62 Y CB -0.875 37.586 38.460 0.000 0.000 0.991 62 Y HN 0.079 nan 8.280 nan 0.000 0.556 63 S N -1.616 114.134 115.700 0.084 0.000 2.574 63 S HA 0.116 4.586 4.470 0.000 0.000 0.242 63 S C -0.318 174.284 174.600 0.004 0.000 0.982 63 S CA -0.512 57.699 58.200 0.018 0.000 0.977 63 S CB -0.026 63.151 63.200 -0.038 0.000 0.814 63 S HN 0.151 nan 8.310 nan 0.000 0.464 64 D N 1.971 122.381 120.400 0.018 0.000 2.414 64 D HA 0.452 5.092 4.640 0.000 0.000 0.232 64 D C -1.953 174.365 176.300 0.030 0.000 1.070 64 D CA -2.298 51.724 54.000 0.036 0.000 0.839 64 D CB 2.118 42.967 40.800 0.081 0.000 1.079 64 D HN -0.037 nan 8.370 nan 0.000 0.521 65 P HA -0.090 nan 4.420 nan 0.000 0.215 65 P C 1.052 178.364 177.300 0.021 0.000 1.153 65 P CA 1.165 64.281 63.100 0.027 0.000 0.853 65 P CB 0.226 31.942 31.700 0.028 0.000 0.788 66 A N -0.922 121.914 122.820 0.026 0.000 2.019 66 A HA -0.092 4.229 4.320 0.000 0.000 0.219 66 A C 1.254 178.835 177.584 -0.005 0.000 1.164 66 A CA 0.963 53.007 52.037 0.012 0.000 0.644 66 A CB -1.222 17.787 19.000 0.014 0.000 0.805 66 A HN 0.173 nan 8.150 nan 0.000 0.449 67 I N 0.295 120.860 120.570 -0.009 0.000 2.336 67 I HA 0.167 4.338 4.170 0.000 0.000 0.292 67 I C 0.049 176.147 176.117 -0.032 0.000 0.991 67 I CA -0.284 60.996 61.300 -0.033 0.000 1.227 67 I CB 1.443 39.410 38.000 -0.056 0.000 1.366 67 I HN 0.245 nan 8.210 nan 0.000 0.466 68 Q N 5.230 125.015 119.800 -0.026 0.000 2.259 68 Q HA 0.445 4.785 4.340 0.000 0.000 0.249 68 Q C -0.770 175.215 176.000 -0.025 0.000 0.914 68 Q CA -0.712 55.084 55.803 -0.012 0.000 0.904 68 Q CB 2.250 30.989 28.738 0.003 0.000 1.213 68 Q HN 0.427 nan 8.270 nan 0.000 0.428 69 I N 2.553 123.121 120.570 -0.003 0.000 2.321 69 I HA 0.178 4.348 4.170 0.000 0.000 0.291 69 I C -0.408 175.750 176.117 0.069 0.000 0.998 69 I CA -0.275 61.029 61.300 0.005 0.000 1.227 69 I CB 1.251 39.288 38.000 0.062 0.000 1.368 69 I HN 0.527 nan 8.210 nan 0.000 0.466 70 D N 6.702 127.149 120.400 0.078 0.000 2.421 70 D HA 0.270 4.910 4.640 0.000 0.000 0.254 70 D C 1.113 177.522 176.300 0.183 0.000 1.238 70 D CA -0.470 53.600 54.000 0.116 0.000 0.919 70 D CB 0.932 41.779 40.800 0.078 0.000 1.152 70 D HN 0.487 nan 8.370 nan 0.000 0.552 71 I N 0.023 120.747 120.570 0.256 0.000 2.700 71 I HA -0.050 4.121 4.170 0.000 0.000 0.261 71 I C 1.091 177.509 176.117 0.501 0.000 1.219 71 I CA 0.880 62.405 61.300 0.374 0.000 1.463 71 I CB 0.044 38.281 38.000 0.396 0.000 1.092 71 I HN 0.161 nan 8.210 nan 0.000 0.452 72 E N 1.075 121.501 120.200 0.376 0.000 2.371 72 E HA -0.043 4.307 4.350 0.000 0.000 0.194 72 E C 1.597 178.184 176.600 -0.022 0.000 1.012 72 E CA 0.327 56.852 56.400 0.208 0.000 0.860 72 E CB 0.233 30.024 29.700 0.152 0.000 0.811 72 E HN 0.371 nan 8.360 nan 0.000 0.502 73 K N -0.479 119.986 120.400 0.108 0.000 2.335 73 K HA 0.195 4.515 4.320 0.000 0.000 0.195 73 K C 0.802 177.531 176.600 0.214 0.000 1.058 73 K CA 0.753 57.084 56.287 0.073 0.000 0.988 73 K CB 0.546 33.072 32.500 0.043 0.000 0.880 73 K HN 0.170 nan 8.250 nan 0.000 0.513 74 G N 1.424 110.376 108.800 0.254 0.000 2.795 74 G HA2 -0.241 3.719 3.960 0.000 0.000 0.664 74 G HA3 -0.241 3.719 3.960 0.000 0.000 0.664 74 G C -0.413 174.536 174.900 0.082 0.000 1.381 74 G CA -0.583 44.629 45.100 0.186 0.000 0.853 74 G HN 0.090 nan 8.290 nan 0.000 0.545 75 L N 0.975 122.218 121.223 0.033 0.000 2.479 75 L HA 0.304 4.644 4.340 0.000 0.000 0.270 75 L C -1.454 175.404 176.870 -0.020 0.000 1.236 75 L CA -1.337 53.481 54.840 -0.036 0.000 0.823 75 L CB 0.126 42.153 42.059 -0.054 0.000 1.098 75 L HN 0.394 nan 8.230 nan 0.000 0.500 76 P HA 0.089 nan 4.420 nan 0.000 0.267 76 P C -0.753 176.525 177.300 -0.037 0.000 1.205 76 P CA -0.043 63.036 63.100 -0.035 0.000 0.765 76 P CB 0.333 32.003 31.700 -0.051 0.000 0.828 77 R N 1.771 122.257 120.500 -0.022 0.000 4.556 77 R HA 0.041 4.381 4.340 0.000 0.000 0.197 77 R C 1.097 177.367 176.300 -0.050 0.000 1.791 77 R CA 0.140 56.223 56.100 -0.029 0.000 1.526 77 R CB -0.722 29.579 30.300 0.002 0.000 1.410 77 R HN 0.569 nan 8.270 nan 0.000 0.826 78 T N -2.529 111.985 114.554 -0.067 0.000 2.996 78 T HA -0.202 4.148 4.350 0.000 0.000 0.271 78 T C 1.685 176.332 174.700 -0.088 0.000 1.126 78 T CA 0.935 62.994 62.100 -0.068 0.000 1.103 78 T CB 0.008 68.839 68.868 -0.062 0.000 0.870 78 T HN 0.370 nan 8.240 nan 0.000 0.528 79 R N 0.397 120.826 120.500 -0.119 0.000 2.279 79 R HA 0.240 4.580 4.340 0.000 0.000 0.195 79 R C 2.299 178.516 176.300 -0.139 0.000 0.905 79 R CA 0.251 56.258 56.100 -0.156 0.000 1.044 79 R CB 0.031 30.196 30.300 -0.225 0.000 1.056 79 R HN 0.513 nan 8.270 nan 0.000 0.535 80 E N 0.742 120.879 120.200 -0.106 0.000 2.068 80 E HA -0.289 4.061 4.350 0.000 0.000 0.207 80 E C 1.666 178.187 176.600 -0.132 0.000 1.032 80 E CA 2.068 58.403 56.400 -0.108 0.000 0.839 80 E CB -0.150 29.534 29.700 -0.026 0.000 0.758 80 E HN 0.451 nan 8.360 nan 0.000 0.457 81 A N 0.622 123.391 122.820 -0.085 0.000 1.908 81 A HA -0.194 4.126 4.320 0.000 0.000 0.218 81 A C 2.233 179.766 177.584 -0.085 0.000 1.181 81 A CA 1.534 53.529 52.037 -0.070 0.000 0.627 81 A CB -0.721 18.255 19.000 -0.039 0.000 0.818 81 A HN 0.340 nan 8.150 nan 0.000 0.445 82 L N -0.792 120.370 121.223 -0.101 0.000 2.141 82 L HA -0.144 4.196 4.340 0.000 0.000 0.209 82 L C 2.476 179.259 176.870 -0.145 0.000 1.094 82 L CA 0.872 55.643 54.840 -0.116 0.000 0.763 82 L CB -0.401 41.561 42.059 -0.162 0.000 0.908 82 L HN 0.260 nan 8.230 nan 0.000 0.437 83 V N -1.181 118.629 119.914 -0.173 0.000 2.323 83 V HA -0.195 3.925 4.120 0.000 0.000 0.244 83 V C 2.350 178.331 176.094 -0.187 0.000 1.041 83 V CA 1.227 63.414 62.300 -0.187 0.000 1.025 83 V CB 0.002 31.692 31.823 -0.221 0.000 0.656 83 V HN 0.149 nan 8.190 nan 0.000 0.451 84 V N 0.535 120.311 119.914 -0.229 0.000 2.407 84 V HA -0.260 3.860 4.120 0.000 0.000 0.248 84 V C 2.695 178.736 176.094 -0.089 0.000 1.055 84 V CA 1.928 64.113 62.300 -0.191 0.000 1.049 84 V CB -1.029 30.688 31.823 -0.176 0.000 0.662 84 V HN 0.564 nan 8.190 nan 0.000 0.455 85 A N -0.299 122.478 122.820 -0.071 0.000 2.024 85 A HA -0.219 4.101 4.320 0.000 0.000 0.220 85 A C 2.312 179.880 177.584 -0.025 0.000 1.164 85 A CA 1.522 53.539 52.037 -0.032 0.000 0.643 85 A CB -0.490 18.502 19.000 -0.013 0.000 0.806 85 A HN 0.534 nan 8.150 nan 0.000 0.451 86 R N -1.390 119.082 120.500 -0.046 0.000 2.236 86 R HA 0.070 4.411 4.340 0.000 0.000 0.208 86 R C 1.431 177.734 176.300 0.005 0.000 1.036 86 R CA 0.531 56.611 56.100 -0.034 0.000 1.001 86 R CB -0.306 29.947 30.300 -0.078 0.000 0.896 86 R HN 0.674 nan 8.270 nan 0.000 0.464 87 G N 1.539 110.336 108.800 -0.006 0.000 2.233 87 G HA2 -0.266 3.694 3.960 0.000 0.000 0.270 87 G HA3 -0.266 3.694 3.960 0.000 0.000 0.270 87 G C 0.207 175.123 174.900 0.027 0.000 1.011 87 G CA 0.729 45.834 45.100 0.010 0.000 0.762 87 G HN 0.351 nan 8.290 nan 0.000 0.511 88 D N -0.776 119.646 120.400 0.037 0.000 2.349 88 D HA 0.201 4.841 4.640 0.000 0.000 0.214 88 D C 1.401 177.713 176.300 0.021 0.000 1.063 88 D CA 1.067 55.097 54.000 0.050 0.000 0.847 88 D CB 0.824 41.693 40.800 0.116 0.000 0.933 88 D HN 0.744 nan 8.370 nan 0.000 0.513 89 V N -1.342 118.580 119.914 0.014 0.000 3.074 89 V HA 0.723 4.843 4.120 0.000 0.000 0.314 89 V C -0.870 175.278 176.094 0.090 0.000 1.117 89 V CA -0.921 61.398 62.300 0.030 0.000 1.014 89 V CB 2.821 34.646 31.823 0.004 0.000 1.057 89 V HN 0.037 nan 8.190 nan 0.000 0.438 90 E N 0.130 120.409 120.200 0.131 0.000 2.408 90 E HA 0.526 4.876 4.350 0.000 0.000 0.275 90 E C -1.187 175.491 176.600 0.131 0.000 0.935 90 E CA -0.941 55.535 56.400 0.127 0.000 0.775 90 E CB 2.351 32.081 29.700 0.050 0.000 1.277 90 E HN 0.760 nan 8.360 nan 0.000 0.455 91 E N 0.700 120.922 120.200 0.037 0.000 2.398 91 E HA 0.162 4.512 4.350 0.000 0.000 0.263 91 E C -0.440 176.121 176.600 -0.065 0.000 1.046 91 E CA -0.361 55.967 56.400 -0.120 0.000 0.908 91 E CB 1.310 30.919 29.700 -0.151 0.000 0.963 91 E HN 0.212 nan 8.360 nan 0.000 0.431 92 V N 3.133 122.999 119.914 -0.081 0.000 2.406 92 V HA 0.065 4.185 4.120 0.000 0.000 0.272 92 V C 1.146 177.220 176.094 -0.034 0.000 1.043 92 V CA 0.399 62.680 62.300 -0.032 0.000 0.915 92 V CB 0.787 32.611 31.823 0.002 0.000 0.988 92 V HN 0.923 nan 8.190 nan 0.000 0.466 93 A N 4.063 126.871 122.820 -0.020 0.000 1.863 93 A HA -0.187 4.134 4.320 0.000 0.000 0.218 93 A C 1.102 178.674 177.584 -0.021 0.000 1.233 93 A CA 2.101 54.127 52.037 -0.019 0.000 0.655 93 A CB -0.176 18.818 19.000 -0.010 0.000 0.839 93 A HN 0.767 nan 8.150 nan 0.000 0.454 94 D N -0.815 119.577 120.400 -0.013 0.000 2.476 94 D HA 0.511 5.151 4.640 0.000 0.000 0.251 94 D C -2.887 173.408 176.300 -0.008 0.000 1.291 94 D CA -1.246 52.746 54.000 -0.013 0.000 0.939 94 D CB 1.360 42.153 40.800 -0.012 0.000 1.221 94 D HN 0.090 nan 8.370 nan 0.000 0.567 95 P HA 0.355 nan 4.420 nan 0.000 0.276 95 P C 0.024 177.316 177.300 -0.014 0.000 1.261 95 P CA -0.707 62.392 63.100 -0.002 0.000 0.800 95 P CB 0.924 32.623 31.700 -0.001 0.000 1.066 96 R N 0.786 121.273 120.500 -0.022 0.000 2.738 96 R HA 0.229 4.569 4.340 0.000 0.000 0.268 96 R C 0.459 176.731 176.300 -0.046 0.000 1.062 96 R CA -0.018 56.052 56.100 -0.049 0.000 1.158 96 R CB 0.039 30.289 30.300 -0.084 0.000 1.046 96 R HN 0.579 nan 8.270 nan 0.000 0.493 113 P HA 0.401 nan 4.420 nan 0.000 0.269 113 P C -0.307 177.258 177.300 0.442 0.000 1.209 113 P CA -0.019 63.208 63.100 0.212 0.000 0.776 113 P CB 0.606 32.406 31.700 0.166 0.000 0.876 114 E N 1.186 121.595 120.200 0.348 0.000 2.283 114 E HA 0.235 4.585 4.350 0.000 0.000 0.278 114 E C -0.983 175.766 176.600 0.247 0.000 1.027 114 E CA -0.682 55.896 56.400 0.296 0.000 0.843 114 E CB 0.330 30.117 29.700 0.146 0.000 1.062 114 E HN 0.316 nan 8.360 nan 0.000 0.401 115 F N 5.776 125.634 119.950 -0.153 0.000 2.456 115 F HA 0.301 4.829 4.527 0.000 0.000 0.358 115 F C -1.878 173.716 175.800 -0.344 0.000 1.095 115 F CA -2.223 55.372 58.000 -0.674 0.000 1.216 115 F CB 0.835 39.191 39.000 -1.074 0.000 1.125 115 F HN 0.378 nan 8.300 nan 0.000 0.549 116 P HA 0.091 nan 4.420 nan 0.000 0.263 116 P C -0.865 176.068 177.300 -0.610 0.000 1.601 116 P CA 0.217 62.920 63.100 -0.662 0.000 1.161 116 P CB 0.252 31.584 31.700 -0.615 0.000 1.730 117 D N 0.979 121.250 120.400 -0.214 0.000 2.491 117 D HA -0.022 4.618 4.640 0.000 0.000 0.228 117 D C 1.368 177.649 176.300 -0.032 0.000 1.183 117 D CA 0.260 54.261 54.000 0.000 0.000 0.827 117 D CB 0.090 40.965 40.800 0.124 0.000 0.989 117 D HN 0.216 nan 8.370 nan 0.000 0.494 118 T N -3.648 110.854 114.554 -0.087 0.000 2.746 118 T HA -0.091 4.260 4.350 0.000 0.000 0.267 118 T C 2.007 176.680 174.700 -0.044 0.000 1.039 118 T CA 1.094 63.156 62.100 -0.063 0.000 1.142 118 T CB -0.396 68.426 68.868 -0.077 0.000 0.866 118 T HN 0.120 nan 8.240 nan 0.000 0.444 119 G N 0.906 109.681 108.800 -0.041 0.000 2.744 119 G HA2 0.072 4.032 3.960 0.000 0.000 0.211 119 G HA3 0.072 4.032 3.960 0.000 0.000 0.211 119 G C 0.699 175.600 174.900 0.002 0.000 1.143 119 G CA -0.517 44.571 45.100 -0.020 0.000 0.788 119 G HN 0.579 nan 8.290 nan 0.000 0.534 120 R N 0.833 121.339 120.500 0.010 0.000 2.338 120 R HA 0.389 4.729 4.340 0.000 0.000 0.317 120 R C -0.340 175.939 176.300 -0.034 0.000 0.968 120 R CA -0.624 55.489 56.100 0.022 0.000 0.849 120 R CB 0.676 31.011 30.300 0.057 0.000 1.128 120 R HN -0.018 nan 8.270 nan 0.000 0.448 121 K N 4.007 124.359 120.400 -0.081 0.000 2.237 121 K HA 0.226 4.546 4.320 0.000 0.000 0.270 121 K C -0.224 176.146 176.600 -0.382 0.000 1.015 121 K CA -0.123 55.989 56.287 -0.292 0.000 0.949 121 K CB 0.981 33.183 32.500 -0.496 0.000 0.976 121 K HN 0.480 nan 8.250 nan 0.000 0.472 122 I N 3.134 123.478 120.570 -0.378 0.000 2.339 122 I HA 0.220 4.391 4.170 0.000 0.000 0.290 122 I C -0.838 175.111 176.117 -0.280 0.000 0.994 122 I CA -0.718 60.455 61.300 -0.213 0.000 1.191 122 I CB 0.617 38.583 38.000 -0.057 0.000 1.343 122 I HN 0.425 nan 8.210 nan 0.000 0.458 123 Y N 5.421 125.756 120.300 0.057 0.000 2.487 123 Y HA 0.704 5.254 4.550 0.000 0.000 0.337 123 Y C 0.118 176.017 175.900 -0.001 0.000 1.076 123 Y CA -0.760 57.354 58.100 0.024 0.000 1.115 123 Y CB 1.630 40.096 38.460 0.010 0.000 1.235 123 Y HN 0.438 nan 8.280 nan 0.000 0.468 124 R N 1.104 121.640 120.500 0.060 0.000 2.698 124 R HA 0.785 5.125 4.340 0.000 0.000 0.275 124 R C -1.044 175.164 176.300 -0.153 0.000 1.001 124 R CA -0.949 55.012 56.100 -0.232 0.000 0.896 124 R CB 1.563 31.695 30.300 -0.280 0.000 1.218 124 R HN 0.886 nan 8.270 nan 0.000 0.462 125 A N 2.927 125.606 122.820 -0.235 0.000 2.547 125 A HA 0.090 4.410 4.320 0.000 0.000 0.233 125 A C -0.303 177.233 177.584 -0.082 0.000 1.067 125 A CA 0.382 52.345 52.037 -0.124 0.000 0.763 125 A CB 0.188 19.108 19.000 -0.134 0.000 1.007 125 A HN 0.702 nan 8.150 nan 0.000 0.506 126 K N 1.739 122.116 120.400 -0.038 0.000 2.295 126 K HA 0.273 4.593 4.320 0.000 0.000 0.270 126 K C -2.476 174.108 176.600 -0.027 0.000 1.011 126 K CA -1.354 54.920 56.287 -0.021 0.000 0.953 126 K CB 0.119 32.617 32.500 -0.003 0.000 0.956 126 K HN 0.400 nan 8.250 nan 0.000 0.477 127 P HA -0.114 nan 4.420 nan 0.000 0.258 127 P C 0.452 177.746 177.300 -0.010 0.000 1.172 127 P CA 1.116 64.209 63.100 -0.012 0.000 0.762 127 P CB 0.281 31.979 31.700 -0.004 0.000 0.764 128 G N 1.646 110.439 108.800 -0.011 0.000 2.162 128 G HA2 -0.226 3.734 3.960 0.000 0.000 0.260 128 G HA3 -0.226 3.734 3.960 0.000 0.000 0.260 128 G C 0.241 175.129 174.900 -0.019 0.000 0.976 128 G CA -0.106 44.988 45.100 -0.010 0.000 0.655 128 G HN 0.485 nan 8.290 nan 0.000 0.533 129 K N -0.108 120.276 120.400 -0.027 0.000 2.095 129 K HA 0.645 4.965 4.320 0.000 0.000 0.252 129 K C 0.852 177.406 176.600 -0.077 0.000 0.977 129 K CA -0.709 55.557 56.287 -0.036 0.000 0.900 129 K CB 1.264 33.753 32.500 -0.019 0.000 1.060 129 K HN 0.223 nan 8.250 nan 0.000 0.449 130 L N 1.671 122.822 121.223 -0.119 0.000 2.350 130 L HA 0.211 4.552 4.340 0.000 0.000 0.275 130 L C 1.090 177.743 176.870 -0.362 0.000 1.099 130 L CA -0.333 54.336 54.840 -0.286 0.000 0.808 130 L CB 0.728 42.536 42.059 -0.418 0.000 1.149 130 L HN 0.469 nan 8.230 nan 0.000 0.442 131 V N -1.993 117.674 119.914 -0.411 0.000 3.157 131 V HA 0.050 4.171 4.120 0.000 0.000 0.253 131 V C 0.658 176.692 176.094 -0.101 0.000 1.637 131 V CA 0.147 62.342 62.300 -0.175 0.000 1.058 131 V CB 0.421 32.203 31.823 -0.068 0.000 0.917 131 V HN 0.789 nan 8.190 nan 0.000 0.417 132 T N -1.128 113.319 114.554 -0.178 0.000 2.897 132 T HA 0.287 4.637 4.350 0.000 0.000 0.294 132 T C 1.027 175.733 174.700 0.012 0.000 1.004 132 T CA -0.158 61.918 62.100 -0.040 0.000 1.106 132 T CB 1.575 70.433 68.868 -0.017 0.000 0.949 132 T HN 0.186 nan 8.240 nan 0.000 0.520 133 Q N 1.086 120.950 119.800 0.107 0.000 2.173 133 Q HA -0.140 4.200 4.340 0.000 0.000 0.208 133 Q C 1.951 178.003 176.000 0.086 0.000 0.989 133 Q CA 1.273 57.161 55.803 0.141 0.000 0.872 133 Q CB -0.771 28.007 28.738 0.067 0.000 0.909 133 Q HN 0.770 nan 8.270 nan 0.000 0.420 134 L N 1.184 122.427 121.223 0.033 0.000 2.017 134 L HA -0.149 4.191 4.340 0.000 0.000 0.208 134 L C 2.016 178.866 176.870 -0.034 0.000 1.073 134 L CA 1.836 56.673 54.840 -0.006 0.000 0.745 134 L CB -0.532 41.532 42.059 0.008 0.000 0.894 134 L HN 0.148 nan 8.230 nan 0.000 0.432 135 E N -1.383 118.769 120.200 -0.079 0.000 2.070 135 E HA -0.276 4.074 4.350 0.000 0.000 0.197 135 E C 2.125 178.640 176.600 -0.142 0.000 1.004 135 E CA 2.036 58.343 56.400 -0.154 0.000 0.805 135 E CB -0.360 29.179 29.700 -0.268 0.000 0.744 135 E HN 0.542 nan 8.360 nan 0.000 0.451 136 Y N 0.404 120.699 120.300 -0.009 0.000 2.114 136 Y HA -0.192 4.358 4.550 -0.000 0.000 0.284 136 Y C 2.446 178.339 175.900 -0.011 0.000 1.143 136 Y CA 1.053 59.149 58.100 -0.007 0.000 1.135 136 Y CB -0.907 37.550 38.460 -0.005 0.000 0.980 136 Y HN 0.044 nan 8.280 nan 0.000 0.499 137 A N 0.336 123.244 122.820 0.146 0.000 1.948 137 A HA -0.241 4.079 4.320 0.000 0.000 0.220 137 A C 2.250 179.847 177.584 0.021 0.000 1.177 137 A CA 1.933 54.008 52.037 0.064 0.000 0.636 137 A CB -0.583 18.430 19.000 0.022 0.000 0.815 137 A HN 0.450 nan 8.150 nan 0.000 0.449 138 R N -0.968 119.531 120.500 -0.003 0.000 2.193 138 R HA 0.099 4.440 4.340 0.000 0.000 0.213 138 R C 1.886 178.183 176.300 -0.005 0.000 1.055 138 R CA 0.792 56.876 56.100 -0.027 0.000 0.995 138 R CB -0.233 30.034 30.300 -0.055 0.000 0.893 138 R HN 0.468 nan 8.270 nan 0.000 0.459 139 A N 0.316 123.148 122.820 0.021 0.000 2.259 139 A HA 0.237 4.557 4.320 0.000 0.000 0.208 139 A C 1.321 178.935 177.584 0.049 0.000 1.201 139 A CA 0.671 52.729 52.037 0.035 0.000 0.824 139 A CB -0.146 18.885 19.000 0.052 0.000 0.838 139 A HN 0.419 nan 8.150 nan 0.000 0.485 140 G N -0.800 108.027 108.800 0.045 0.000 2.162 140 G HA2 -0.241 3.719 3.960 0.000 0.000 0.260 140 G HA3 -0.241 3.719 3.960 0.000 0.000 0.260 140 G C 0.142 175.077 174.900 0.059 0.000 0.976 140 G CA 0.388 45.513 45.100 0.042 0.000 0.655 140 G HN 0.503 nan 8.290 nan 0.000 0.533 141 I N 1.014 121.637 120.570 0.089 0.000 2.472 141 I HA 0.441 4.611 4.170 0.000 0.000 0.290 141 I C 0.785 176.948 176.117 0.076 0.000 1.016 141 I CA -0.669 60.683 61.300 0.087 0.000 1.348 141 I CB 1.160 39.230 38.000 0.116 0.000 1.417 141 I HN -0.036 nan 8.210 nan 0.000 0.521 142 I N 4.912 125.525 120.570 0.073 0.000 2.377 142 I HA 0.279 4.450 4.170 0.000 0.000 0.293 142 I C 0.400 176.582 176.117 0.108 0.000 0.987 142 I CA -0.324 61.032 61.300 0.094 0.000 1.185 142 I CB 1.853 39.931 38.000 0.131 0.000 1.341 142 I HN 0.635 nan 8.210 nan 0.000 0.455 143 T N 1.842 116.396 114.554 -0.000 0.000 2.948 143 T HA 0.543 4.893 4.350 0.000 0.000 0.285 143 T C 1.075 175.507 174.700 -0.446 0.000 1.019 143 T CA -0.288 61.704 62.100 -0.180 0.000 1.013 143 T CB 1.900 70.594 68.868 -0.289 0.000 1.117 143 T HN 0.586 nan 8.240 nan 0.000 0.533 144 A N 0.740 122.957 122.820 -1.005 0.000 1.892 144 A HA -0.043 4.277 4.320 0.000 0.000 0.218 144 A C 1.159 178.451 177.584 -0.486 0.000 1.188 144 A CA 1.456 52.726 52.037 -1.278 0.000 0.631 144 A CB -1.180 17.224 19.000 -0.992 0.000 0.822 144 A HN 0.922 nan 8.150 nan 0.000 0.447 148 Y N 1.808 122.071 120.300 -0.062 0.000 2.102 148 Y HA -0.300 4.250 4.550 0.000 0.000 0.280 148 Y C 2.161 178.026 175.900 -0.059 0.000 1.178 148 Y CA 2.500 60.556 58.100 -0.073 0.000 1.146 148 Y CB -0.013 38.369 38.460 -0.130 0.000 0.968 148 Y HN 0.004 nan 8.280 nan 0.000 0.504 149 V N -0.474 119.539 119.914 0.165 0.000 2.379 149 V HA -0.280 3.840 4.120 0.000 0.000 0.245 149 V C 2.514 178.635 176.094 0.044 0.000 1.044 149 V CA 1.584 63.929 62.300 0.074 0.000 1.036 149 V CB -1.208 30.592 31.823 -0.039 0.000 0.664 149 V HN 0.556 nan 8.190 nan 0.000 0.453 150 A N -0.149 122.706 122.820 0.059 0.000 1.940 150 A HA -0.200 4.121 4.320 0.000 0.000 0.219 150 A C 2.143 179.738 177.584 0.018 0.000 1.176 150 A CA 1.985 54.062 52.037 0.067 0.000 0.631 150 A CB -0.526 18.524 19.000 0.083 0.000 0.814 150 A HN 0.518 nan 8.150 nan 0.000 0.446 151 I N -1.329 119.260 120.570 0.030 0.000 2.163 151 I HA -0.232 3.938 4.170 0.000 0.000 0.240 151 I C 2.670 178.892 176.117 0.175 0.000 1.081 151 I CA 1.641 62.977 61.300 0.060 0.000 1.353 151 I CB -0.315 37.699 38.000 0.023 0.000 1.054 151 I HN 0.308 nan 8.210 nan 0.000 0.407 152 R N 0.829 121.374 120.500 0.075 0.000 2.103 152 R HA -0.205 4.135 4.340 0.000 0.000 0.242 152 R C 2.014 178.509 176.300 0.324 0.000 1.142 152 R CA 1.581 57.713 56.100 0.054 0.000 0.960 152 R CB -0.073 30.172 30.300 -0.092 0.000 0.858 152 R HN 0.329 nan 8.270 nan 0.000 0.439 153 E N -0.335 120.021 120.200 0.261 0.000 2.427 153 E HA -0.098 4.252 4.350 0.000 0.000 0.196 153 E C 0.919 177.661 176.600 0.238 0.000 1.028 153 E CA 0.730 57.310 56.400 0.301 0.000 0.864 153 E CB -0.044 29.832 29.700 0.293 0.000 0.813 153 E HN 0.535 nan 8.360 nan 0.000 0.514 154 N N 0.312 119.090 118.700 0.130 0.000 2.422 154 N HA 0.094 4.835 4.740 0.000 0.000 0.181 154 N C 0.210 175.754 175.510 0.056 0.000 1.080 154 N CA -0.076 52.982 53.050 0.013 0.000 0.893 154 N CB 0.269 38.626 38.487 -0.218 0.000 0.973 154 N HN -0.034 nan 8.380 nan 0.000 0.456 155 L N 0.596 121.865 121.223 0.078 0.000 3.843 155 L HA -0.336 4.005 4.340 0.000 0.000 0.411 155 L C -0.220 176.408 176.870 -0.404 0.000 1.205 155 L CA 0.101 54.841 54.840 -0.167 0.000 0.945 155 L CB -1.567 40.499 42.059 0.012 0.000 1.929 155 L HN 0.389 nan 8.230 nan 0.000 0.934 156 R N -2.122 118.134 120.500 -0.407 0.000 3.875 156 R HA -0.163 4.177 4.340 0.000 0.000 0.321 156 R C 0.622 176.865 176.300 -0.096 0.000 1.196 156 R CA 1.183 57.108 56.100 -0.291 0.000 0.868 156 R CB -1.143 28.874 30.300 -0.471 0.000 1.333 156 R HN 0.544 nan 8.270 nan 0.000 0.522 157 R N 1.301 121.810 120.500 0.016 0.000 2.694 157 R HA 0.078 4.418 4.340 0.000 0.000 0.268 157 R C 0.449 176.819 176.300 0.117 0.000 1.061 157 R CA -0.310 55.838 56.100 0.081 0.000 1.133 157 R CB 0.394 30.780 30.300 0.143 0.000 1.020 157 R HN -0.028 nan 8.270 nan 0.000 0.475 158 E N 1.779 121.990 120.200 0.017 0.000 2.089 158 E HA -0.038 4.312 4.350 0.000 0.000 0.284 158 E C 0.634 177.115 176.600 -0.198 0.000 1.023 158 E CA 0.137 56.494 56.400 -0.072 0.000 0.819 158 E CB 1.168 30.827 29.700 -0.068 0.000 1.076 158 E HN 0.469 nan 8.360 nan 0.000 0.396 159 Q N 3.281 122.780 119.800 -0.501 0.000 2.197 159 Q HA -0.228 4.112 4.340 0.000 0.000 0.207 159 Q C 0.291 176.044 176.000 -0.412 0.000 0.984 159 Q CA 1.982 57.258 55.803 -0.879 0.000 0.869 159 Q CB 0.260 28.135 28.738 -1.438 0.000 0.906 159 Q HN 0.555 nan 8.270 nan 0.000 0.426 160 D N 0.183 120.422 120.400 -0.268 0.000 2.178 160 D HA -0.108 4.532 4.640 0.000 0.000 0.202 160 D C 0.603 176.831 176.300 -0.119 0.000 0.974 160 D CA 0.792 54.691 54.000 -0.167 0.000 0.841 160 D CB -0.143 40.583 40.800 -0.124 0.000 0.953 160 D HN 0.197 nan 8.370 nan 0.000 0.478 161 R N 1.504 121.941 120.500 -0.105 0.000 2.267 161 R HA 0.240 4.580 4.340 0.000 0.000 0.319 161 R C -2.484 173.782 176.300 -0.057 0.000 1.067 161 R CA -1.237 54.823 56.100 -0.067 0.000 0.936 161 R CB 0.724 30.995 30.300 -0.049 0.000 1.006 161 R HN -0.207 nan 8.270 nan 0.000 0.452 162 P HA 0.057 nan 4.420 nan 0.000 0.268 162 P C -0.671 176.615 177.300 -0.022 0.000 1.282 162 P CA -0.408 62.671 63.100 -0.035 0.000 0.880 162 P CB 0.386 32.066 31.700 -0.032 0.000 0.971 163 C N 4.561 123.853 119.300 -0.014 0.000 2.629 163 C HA 0.221 4.681 4.460 0.000 0.000 0.410 163 C C 0.793 175.777 174.990 -0.009 0.000 1.339 163 C CA -0.337 58.679 59.018 -0.004 0.000 1.810 163 C CB -0.579 27.167 27.740 0.011 0.000 2.549 163 C HN 0.427 nan 8.230 nan 0.000 0.589 164 V N 8.684 128.593 119.914 -0.008 0.000 2.465 164 V HA 0.531 4.651 4.120 0.000 0.000 0.279 164 V C -0.058 176.030 176.094 -0.010 0.000 1.045 164 V CA -0.376 61.917 62.300 -0.012 0.000 0.938 164 V CB 0.821 32.636 31.823 -0.013 0.000 0.986 164 V HN 0.832 nan 8.190 nan 0.000 0.467 165 R N 4.733 125.224 120.500 -0.014 0.000 2.297 165 R HA 0.458 4.798 4.340 0.000 0.000 0.308 165 R C -1.079 175.214 176.300 -0.012 0.000 1.029 165 R CA -0.431 55.661 56.100 -0.014 0.000 0.929 165 R CB 1.220 31.508 30.300 -0.020 0.000 1.046 165 R HN 0.814 nan 8.270 nan 0.000 0.461 166 D N 1.184 121.579 120.400 -0.008 0.000 2.476 166 D HA 0.549 5.189 4.640 0.000 0.000 0.251 166 D C -0.353 175.941 176.300 -0.009 0.000 1.291 166 D CA -0.035 53.958 54.000 -0.011 0.000 0.939 166 D CB 1.253 42.044 40.800 -0.016 0.000 1.221 166 D HN 0.734 nan 8.370 nan 0.000 0.567 167 G N 2.260 111.061 108.800 0.001 0.000 2.344 167 G HA2 0.420 4.380 3.960 0.000 0.000 0.282 167 G HA3 0.420 4.380 3.960 0.000 0.000 0.282 167 G C -1.662 173.269 174.900 0.051 0.000 1.281 167 G CA -0.681 44.432 45.100 0.021 0.000 0.877 167 G HN 0.347 nan 8.290 nan 0.000 0.494 168 E N 0.021 120.308 120.200 0.144 0.000 2.361 168 E HA 0.476 4.827 4.350 0.000 0.000 0.270 168 E C -0.683 176.004 176.600 0.145 0.000 0.911 168 E CA -0.259 56.171 56.400 0.050 0.000 0.818 168 E CB 1.266 30.953 29.700 -0.022 0.000 1.332 168 E HN 0.514 nan 8.360 nan 0.000 0.402 169 D N 3.743 124.173 120.400 0.050 0.000 2.368 169 D HA 0.073 4.713 4.640 0.000 0.000 0.218 169 D C -0.251 176.200 176.300 0.251 0.000 1.112 169 D CA -0.498 53.633 54.000 0.219 0.000 0.834 169 D CB -0.690 40.207 40.800 0.161 0.000 0.953 169 D HN 0.419 nan 8.370 nan 0.000 0.505 170 F N 0.944 120.912 119.950 0.031 0.000 2.907 170 F HA -0.079 4.448 4.527 0.000 0.000 0.244 170 F C 1.622 177.408 175.800 -0.022 0.000 1.007 170 F CA 0.775 58.754 58.000 -0.036 0.000 0.872 170 F CB -1.717 37.219 39.000 -0.107 0.000 0.767 170 F HN 0.378 nan 8.300 nan 0.000 0.837 171 G N -1.254 107.595 108.800 0.081 0.000 2.137 171 G HA2 0.074 4.034 3.960 0.000 0.000 0.237 171 G HA3 0.074 4.034 3.960 0.000 0.000 0.237 171 G C 0.401 175.341 174.900 0.067 0.000 1.002 171 G CA -0.065 45.069 45.100 0.057 0.000 0.702 171 G HN 1.491 nan 8.290 nan 0.000 0.515 172 A N -0.457 122.414 122.820 0.086 0.000 2.280 172 A HA 0.787 5.107 4.320 0.000 0.000 0.268 172 A C 0.972 178.589 177.584 0.056 0.000 1.111 172 A CA 0.737 52.823 52.037 0.082 0.000 0.814 172 A CB 0.685 19.750 19.000 0.109 0.000 1.093 172 A HN 1.048 nan 8.150 nan 0.000 0.498 173 S N 0.481 116.217 115.700 0.061 0.000 2.143 173 S HA 0.331 4.802 4.470 0.000 0.000 0.188 173 S C -0.433 174.188 174.600 0.035 0.000 1.431 173 S CA -0.196 58.046 58.200 0.070 0.000 1.253 173 S CB -0.476 62.802 63.200 0.130 0.000 1.137 173 S HN 0.468 nan 8.310 nan 0.000 0.457 174 I N 3.267 123.809 120.570 -0.047 0.000 2.352 174 I HA 0.273 4.443 4.170 0.000 0.000 0.290 174 I C -2.173 173.794 176.117 -0.250 0.000 1.036 174 I CA -2.174 59.024 61.300 -0.169 0.000 1.336 174 I CB 0.594 38.501 38.000 -0.154 0.000 1.407 174 I HN 0.133 nan 8.210 nan 0.000 0.497 175 P HA 0.100 nan 4.420 nan 0.000 0.272 175 P C -0.089 177.062 177.300 -0.248 0.000 1.223 175 P CA -0.231 62.620 63.100 -0.416 0.000 0.784 175 P CB 0.739 32.016 31.700 -0.705 0.000 0.923 176 D N -0.101 120.222 120.400 -0.129 0.000 2.269 176 D HA 0.029 4.669 4.640 0.000 0.000 0.208 176 D C 0.015 176.349 176.300 0.056 0.000 0.963 176 D CA 1.300 55.271 54.000 -0.048 0.000 0.864 176 D CB -0.157 40.634 40.800 -0.014 0.000 0.936 176 D HN 0.300 nan 8.370 nan 0.000 0.505 177 F N -0.400 119.456 119.950 -0.157 0.000 2.672 177 F HA 0.289 4.816 4.527 0.000 0.000 0.311 177 F C -1.598 174.125 175.800 -0.128 0.000 1.113 177 F CA -0.975 56.964 58.000 -0.102 0.000 0.996 177 F CB 1.226 40.189 39.000 -0.061 0.000 1.286 177 F HN -0.437 nan 8.300 nan 0.000 0.441 178 V N 4.367 123.907 119.914 -0.625 0.000 2.383 178 V HA 0.481 4.601 4.120 0.000 0.000 0.275 178 V C -0.067 175.881 176.094 -0.243 0.000 1.036 178 V CA -0.176 61.919 62.300 -0.342 0.000 0.889 178 V CB 1.450 33.204 31.823 -0.115 0.000 0.985 178 V HN 0.843 nan 8.190 nan 0.000 0.459 179 T N 3.102 117.670 114.554 0.024 0.000 2.945 179 T HA 0.460 4.810 4.350 0.000 0.000 0.286 179 T C -2.027 172.789 174.700 0.193 0.000 1.025 179 T CA -2.162 60.017 62.100 0.131 0.000 1.039 179 T CB 2.013 70.991 68.868 0.184 0.000 1.068 179 T HN 0.324 nan 8.240 nan 0.000 0.497 180 P HA -0.093 nan 4.420 nan 0.000 0.216 180 P C 1.464 178.868 177.300 0.172 0.000 1.150 180 P CA 0.918 64.117 63.100 0.166 0.000 0.837 180 P CB 0.138 31.930 31.700 0.154 0.000 0.786 181 E N -0.764 119.536 120.200 0.167 0.000 2.118 181 E HA -0.212 4.138 4.350 0.000 0.000 0.195 181 E C 1.729 178.431 176.600 0.170 0.000 0.992 181 E CA 1.162 57.648 56.400 0.144 0.000 0.804 181 E CB -1.208 28.568 29.700 0.126 0.000 0.741 181 E HN 0.193 nan 8.360 nan 0.000 0.458 182 F N -0.273 119.727 119.950 0.082 0.000 2.234 182 F HA -0.098 4.429 4.527 0.000 0.000 0.299 182 F C 1.866 177.745 175.800 0.131 0.000 1.087 182 F CA 1.029 59.078 58.000 0.081 0.000 1.340 182 F CB -0.076 38.963 39.000 0.066 0.000 1.031 182 F HN -0.052 nan 8.300 nan 0.000 0.500 183 V N 0.977 121.056 119.914 0.274 0.000 2.358 183 V HA -0.265 3.856 4.120 0.000 0.000 0.246 183 V C 2.640 178.766 176.094 0.053 0.000 1.047 183 V CA 2.138 64.570 62.300 0.219 0.000 1.035 183 V CB -0.697 31.253 31.823 0.212 0.000 0.658 183 V HN 0.310 nan 8.190 nan 0.000 0.452 184 R N -0.295 120.231 120.500 0.043 0.000 2.073 184 R HA -0.199 4.141 4.340 0.000 0.000 0.234 184 R C 2.414 178.683 176.300 -0.052 0.000 1.134 184 R CA 1.910 58.016 56.100 0.011 0.000 0.952 184 R CB -0.200 30.121 30.300 0.036 0.000 0.850 184 R HN 0.618 nan 8.270 nan 0.000 0.433 185 Q N -0.107 119.632 119.800 -0.102 0.000 2.030 185 Q HA -0.191 4.149 4.340 0.000 0.000 0.204 185 Q C 2.032 177.902 176.000 -0.217 0.000 0.986 185 Q CA 1.529 57.233 55.803 -0.164 0.000 0.843 185 Q CB -0.084 28.530 28.738 -0.207 0.000 0.904 185 Q HN 0.338 nan 8.270 nan 0.000 0.420 186 E N 0.695 120.711 120.200 -0.307 0.000 2.051 186 E HA -0.163 4.187 4.350 0.000 0.000 0.192 186 E C 2.052 178.589 176.600 -0.105 0.000 0.991 186 E CA 0.997 57.258 56.400 -0.231 0.000 0.799 186 E CB -0.214 29.362 29.700 -0.206 0.000 0.748 186 E HN 0.454 nan 8.360 nan 0.000 0.449 187 I N 1.037 121.570 120.570 -0.061 0.000 2.361 187 I HA -0.219 3.951 4.170 0.000 0.000 0.251 187 I C 2.469 178.505 176.117 -0.134 0.000 1.133 187 I CA 0.843 62.110 61.300 -0.055 0.000 1.413 187 I CB -0.359 37.631 38.000 -0.016 0.000 1.073 187 I HN -0.019 nan 8.210 nan 0.000 0.424 188 A N 1.974 124.709 122.820 -0.141 0.000 1.898 188 A HA -0.177 4.143 4.320 0.000 0.000 0.216 188 A C 2.276 179.689 177.584 -0.285 0.000 1.181 188 A CA 1.443 53.375 52.037 -0.175 0.000 0.620 188 A CB -0.502 18.424 19.000 -0.122 0.000 0.819 188 A HN 0.543 nan 8.150 nan 0.000 0.442 189 R N -0.931 119.406 120.500 -0.272 0.000 2.335 189 R HA 0.306 4.646 4.340 0.000 0.000 0.223 189 R C 1.019 177.017 176.300 -0.504 0.000 0.940 189 R CA 0.681 56.582 56.100 -0.332 0.000 1.086 189 R CB -0.675 29.511 30.300 -0.189 0.000 1.073 189 R HN 0.750 nan 8.270 nan 0.000 0.504 190 G N 2.078 110.556 108.800 -0.536 0.000 2.168 190 G HA2 -0.373 3.587 3.960 0.000 0.000 0.257 190 G HA3 -0.373 3.587 3.960 0.000 0.000 0.257 190 G C 0.639 175.550 174.900 0.017 0.000 0.997 190 G CA 0.584 45.399 45.100 -0.476 0.000 0.708 190 G HN 0.507 nan 8.290 nan 0.000 0.520 191 R N -0.213 120.281 120.500 -0.010 0.000 2.388 191 R HA 0.619 4.959 4.340 0.000 0.000 0.247 191 R C 0.723 177.101 176.300 0.129 0.000 0.931 191 R CA 1.021 57.171 56.100 0.084 0.000 1.082 191 R CB -0.097 30.218 30.300 0.025 0.000 1.135 191 R HN 1.085 nan 8.270 nan 0.000 0.525 192 A N 0.533 123.432 122.820 0.132 0.000 2.597 192 A HA 0.511 4.831 4.320 0.000 0.000 0.292 192 A C -1.322 176.332 177.584 0.117 0.000 1.057 192 A CA -0.923 51.227 52.037 0.188 0.000 0.674 192 A CB 0.938 20.141 19.000 0.338 0.000 1.278 192 A HN 0.324 nan 8.150 nan 0.000 0.416 193 I N -1.795 118.825 120.570 0.083 0.000 2.865 193 I HA 0.787 4.957 4.170 0.000 0.000 0.302 193 I C -1.284 174.821 176.117 -0.020 0.000 1.140 193 I CA -1.035 60.289 61.300 0.041 0.000 1.021 193 I CB 2.284 40.318 38.000 0.057 0.000 1.233 193 I HN 0.463 nan 8.210 nan 0.000 0.427 194 I N 4.079 124.635 120.570 -0.024 0.000 2.537 194 I HA 0.368 4.538 4.170 0.000 0.000 0.276 194 I C -2.457 173.637 176.117 -0.038 0.000 1.063 194 I CA -1.752 59.515 61.300 -0.054 0.000 1.144 194 I CB 1.538 39.498 38.000 -0.066 0.000 1.252 194 I HN 0.320 nan 8.210 nan 0.000 0.480 195 P HA 0.121 nan 4.420 nan 0.000 0.264 195 P C -0.452 176.844 177.300 -0.007 0.000 1.229 195 P CA 0.101 63.201 63.100 0.001 0.000 0.780 195 P CB 0.661 32.385 31.700 0.041 0.000 0.808 196 A N 3.343 126.154 122.820 -0.015 0.000 3.124 196 A HA 0.220 4.540 4.320 0.000 0.000 0.295 196 A C -0.099 177.476 177.584 -0.015 0.000 1.199 196 A CA -0.620 51.396 52.037 -0.035 0.000 0.845 196 A CB -0.631 18.321 19.000 -0.080 0.000 1.381 196 A HN 0.491 nan 8.150 nan 0.000 0.537 197 N N 1.521 120.223 118.700 0.003 0.000 2.412 197 N HA 0.100 4.840 4.740 0.000 0.000 0.258 197 N C 1.584 177.120 175.510 0.044 0.000 1.236 197 N CA 0.356 53.415 53.050 0.015 0.000 0.882 197 N CB 0.358 38.830 38.487 -0.025 0.000 1.066 197 N HN 0.668 nan 8.380 nan 0.000 0.465 198 I N 0.808 121.412 120.570 0.057 0.000 2.423 198 I HA -0.181 3.989 4.170 0.000 0.000 0.254 198 I C 0.633 176.794 176.117 0.073 0.000 1.151 198 I CA 1.220 62.538 61.300 0.029 0.000 1.421 198 I CB -0.230 37.783 38.000 0.022 0.000 1.079 198 I HN 0.504 nan 8.210 nan 0.000 0.431 199 N N 0.371 119.153 118.700 0.137 0.000 2.383 199 N HA -0.046 4.694 4.740 0.000 0.000 0.192 199 N C 0.148 175.739 175.510 0.134 0.000 1.141 199 N CA 0.398 53.545 53.050 0.161 0.000 0.851 199 N CB -0.306 38.275 38.487 0.156 0.000 0.976 199 N HN 0.623 nan 8.380 nan 0.000 0.465 200 H N -0.515 118.540 119.070 -0.025 0.000 2.482 200 H HA 0.239 4.796 4.556 0.000 0.000 0.231 200 H C 1.080 176.367 175.328 -0.068 0.000 1.612 200 H CA -0.523 55.489 56.048 -0.060 0.000 1.279 200 H CB 0.071 29.783 29.762 -0.084 0.000 1.562 200 H HN 0.101 nan 8.280 nan 0.000 0.553 201 G N 1.856 110.670 108.800 0.023 0.000 2.598 201 G HA2 -0.179 3.782 3.960 0.000 0.000 0.215 201 G HA3 -0.179 3.782 3.960 0.000 0.000 0.215 201 G C 1.061 175.876 174.900 -0.142 0.000 1.131 201 G CA 0.064 45.119 45.100 -0.076 0.000 0.785 201 G HN 0.485 nan 8.290 nan 0.000 0.539 202 E N -0.653 119.462 120.200 -0.143 0.000 2.481 202 E HA 0.133 4.483 4.350 0.000 0.000 0.195 202 E C 0.803 177.219 176.600 -0.306 0.000 1.047 202 E CA -0.451 55.862 56.400 -0.145 0.000 0.867 202 E CB 0.143 29.845 29.700 0.004 0.000 0.858 202 E HN 0.373 nan 8.360 nan 0.000 0.513 203 L N 1.916 122.772 121.223 -0.611 0.000 2.455 203 L HA 0.046 4.386 4.340 0.000 0.000 0.272 203 L C -0.242 176.379 176.870 -0.415 0.000 1.174 203 L CA 0.381 54.840 54.840 -0.636 0.000 0.869 203 L CB 0.583 42.171 42.059 -0.786 0.000 1.130 203 L HN -0.057 nan 8.230 nan 0.000 0.474 204 E N 7.166 127.179 120.200 -0.312 0.000 1.993 204 E HA 0.264 4.614 4.350 0.000 0.000 0.271 204 E C -2.102 174.272 176.600 -0.377 0.000 1.008 204 E CA -1.778 54.418 56.400 -0.340 0.000 0.814 204 E CB 0.375 30.020 29.700 -0.093 0.000 1.098 204 E HN 0.576 nan 8.360 nan 0.000 0.407 208 I N 1.521 122.035 120.570 -0.092 0.000 2.378 208 I HA 0.738 4.908 4.170 0.000 0.000 0.291 208 I C 0.645 176.856 176.117 0.158 0.000 0.992 208 I CA 0.138 61.446 61.300 0.013 0.000 1.154 208 I CB 2.221 40.194 38.000 -0.044 0.000 1.315 208 I HN 1.182 nan 8.210 nan 0.000 0.448 209 G N 4.280 113.255 108.800 0.291 0.000 2.384 209 G HA2 0.122 4.082 3.960 0.000 0.000 0.300 209 G HA3 0.122 4.082 3.960 0.000 0.000 0.300 209 G C -0.108 174.991 174.900 0.332 0.000 1.582 209 G CA -0.821 44.501 45.100 0.370 0.000 0.875 209 G HN 0.620 nan 8.290 nan 0.000 0.628 210 R N 0.217 120.853 120.500 0.227 0.000 2.139 210 R HA -0.095 4.246 4.340 0.000 0.000 0.243 210 R C 1.101 177.478 176.300 0.129 0.000 1.145 210 R CA 1.671 57.879 56.100 0.180 0.000 0.976 210 R CB -0.049 30.341 30.300 0.149 0.000 0.866 210 R HN 0.429 nan 8.270 nan 0.000 0.449 211 N N -0.356 118.350 118.700 0.011 0.000 2.370 211 N HA 0.037 4.777 4.740 0.000 0.000 0.198 211 N C -0.824 174.422 175.510 -0.440 0.000 1.156 211 N CA 0.480 53.417 53.050 -0.188 0.000 0.839 211 N CB 0.283 38.650 38.487 -0.201 0.000 0.989 211 N HN 0.035 nan 8.380 nan 0.000 0.468 212 F N -0.364 119.717 119.950 0.220 0.000 2.782 212 F HA 0.465 4.993 4.527 0.000 0.000 0.366 212 F C 0.543 176.448 175.800 0.175 0.000 1.171 212 F CA -1.006 57.127 58.000 0.222 0.000 1.064 212 F CB 0.360 39.456 39.000 0.159 0.000 1.449 212 F HN -0.325 nan 8.300 nan 0.000 0.520 213 L N 1.832 123.225 121.223 0.283 0.000 2.416 213 L HA 0.227 4.567 4.340 0.000 0.000 0.272 213 L C -0.537 176.341 176.870 0.013 0.000 1.161 213 L CA -0.569 54.248 54.840 -0.038 0.000 0.845 213 L CB 0.404 42.327 42.059 -0.227 0.000 1.119 213 L HN 0.181 nan 8.230 nan 0.000 0.464 214 V N 4.399 124.321 119.914 0.013 0.000 2.493 214 V HA 0.011 4.131 4.120 0.000 0.000 0.292 214 V C 0.558 176.660 176.094 0.013 0.000 1.016 214 V CA -0.186 62.146 62.300 0.053 0.000 1.097 214 V CB -0.102 31.765 31.823 0.072 0.000 0.947 214 V HN 0.573 nan 8.190 nan 0.000 0.479 215 K N 5.518 125.933 120.400 0.025 0.000 2.106 215 K HA 0.693 5.014 4.320 0.000 0.000 0.246 215 K C -0.251 176.392 176.600 0.070 0.000 0.987 215 K CA -0.540 55.749 56.287 0.004 0.000 0.904 215 K CB 2.248 34.733 32.500 -0.025 0.000 1.071 215 K HN 0.769 nan 8.250 nan 0.000 0.453 216 I N -2.019 118.594 120.570 0.072 0.000 2.730 216 I HA 0.478 4.648 4.170 0.000 0.000 0.298 216 I C -0.938 175.205 176.117 0.043 0.000 1.089 216 I CA -0.922 60.443 61.300 0.108 0.000 1.041 216 I CB 2.392 40.488 38.000 0.159 0.000 1.235 216 I HN 0.491 nan 8.210 nan 0.000 0.423 217 N N 3.689 122.418 118.700 0.048 0.000 2.314 217 N HA 0.811 5.551 4.740 0.000 0.000 0.304 217 N C -1.220 174.179 175.510 -0.184 0.000 1.073 217 N CA -0.447 52.605 53.050 0.004 0.000 0.822 217 N CB 2.160 40.728 38.487 0.135 0.000 1.280 217 N HN 0.988 nan 8.380 nan 0.000 0.489 218 A N 2.301 124.942 122.820 -0.298 0.000 2.365 218 A HA 0.514 4.835 4.320 0.000 0.000 0.318 218 A C -0.911 176.543 177.584 -0.217 0.000 1.091 218 A CA -0.917 50.710 52.037 -0.683 0.000 0.763 218 A CB 0.772 19.302 19.000 -0.785 0.000 1.248 218 A HN 0.804 nan 8.150 nan 0.000 0.442 219 N N 0.950 119.633 118.700 -0.029 0.000 2.508 219 N HA 0.544 5.284 4.740 0.000 0.000 0.285 219 N C -0.840 174.736 175.510 0.110 0.000 1.144 219 N CA -0.177 52.944 53.050 0.119 0.000 0.978 219 N CB 1.384 40.002 38.487 0.218 0.000 1.180 219 N HN 0.427 nan 8.380 nan 0.000 0.484 220 I N -0.363 120.260 120.570 0.090 0.000 2.828 220 I HA 0.629 4.799 4.170 0.000 0.000 0.302 220 I C 0.666 176.828 176.117 0.077 0.000 1.101 220 I CA -0.391 60.955 61.300 0.078 0.000 1.031 220 I CB 1.215 39.243 38.000 0.047 0.000 1.231 220 I HN 0.685 nan 8.210 nan 0.000 0.427 221 G N 3.608 112.446 108.800 0.063 0.000 2.402 221 G HA2 0.048 4.008 3.960 0.000 0.000 0.666 221 G HA3 0.048 4.008 3.960 0.000 0.000 0.666 221 G C -1.592 173.333 174.900 0.043 0.000 1.402 221 G CA -0.823 44.309 45.100 0.053 0.000 0.920 221 G HN 0.545 nan 8.290 nan 0.000 0.651 229 V N 0.685 120.417 119.914 -0.304 0.000 2.261 229 V HA 0.150 4.270 4.120 0.000 0.000 0.246 229 V C 3.248 179.167 176.094 -0.291 0.000 1.047 229 V CA 2.159 64.184 62.300 -0.457 0.000 1.015 229 V CB -2.126 29.073 31.823 -1.040 0.000 0.642 229 V HN 1.259 nan 8.190 nan 0.000 0.446 230 A N 0.640 123.316 122.820 -0.240 0.000 1.948 230 A HA -0.285 4.036 4.320 0.000 0.000 0.220 230 A C 1.895 179.426 177.584 -0.087 0.000 1.177 230 A CA 2.341 54.307 52.037 -0.117 0.000 0.636 230 A CB -0.947 18.002 19.000 -0.085 0.000 0.815 230 A HN 0.607 nan 8.150 nan 0.000 0.449 231 D N -0.537 119.803 120.400 -0.100 0.000 2.144 231 D HA -0.089 4.551 4.640 0.000 0.000 0.200 231 D C 1.982 178.244 176.300 -0.064 0.000 0.978 231 D CA 1.053 55.006 54.000 -0.080 0.000 0.833 231 D CB -0.166 40.586 40.800 -0.080 0.000 0.961 231 D HN 0.396 nan 8.370 nan 0.000 0.470 232 E N 0.303 120.461 120.200 -0.070 0.000 2.028 232 E HA -0.060 4.290 4.350 0.000 0.000 0.190 232 E C 2.440 179.028 176.600 -0.020 0.000 0.984 232 E CA 0.271 56.647 56.400 -0.041 0.000 0.800 232 E CB -0.468 29.203 29.700 -0.049 0.000 0.758 232 E HN 0.100 nan 8.360 nan 0.000 0.448 233 V N 1.893 121.797 119.914 -0.017 0.000 2.392 233 V HA -0.259 3.861 4.120 0.000 0.000 0.249 233 V C 2.103 178.166 176.094 -0.052 0.000 1.059 233 V CA 2.088 64.387 62.300 -0.002 0.000 1.051 233 V CB -0.525 31.330 31.823 0.053 0.000 0.658 233 V HN 0.189 nan 8.190 nan 0.000 0.455 234 D N -0.004 120.366 120.400 -0.050 0.000 2.178 234 D HA -0.154 4.486 4.640 0.000 0.000 0.201 234 D C 2.189 178.501 176.300 0.019 0.000 0.980 234 D CA 1.108 55.079 54.000 -0.049 0.000 0.842 234 D CB -0.063 40.706 40.800 -0.052 0.000 0.948 234 D HN 0.418 nan 8.370 nan 0.000 0.472 235 K N -0.345 120.071 120.400 0.026 0.000 2.217 235 K HA -0.060 4.260 4.320 0.000 0.000 0.202 235 K C 2.112 178.787 176.600 0.125 0.000 1.051 235 K CA 0.381 56.726 56.287 0.096 0.000 0.952 235 K CB 0.061 32.597 32.500 0.061 0.000 0.736 235 K HN 0.234 nan 8.250 nan 0.000 0.453 236 L N 0.799 122.049 121.223 0.044 0.000 2.095 236 L HA -0.103 4.237 4.340 0.000 0.000 0.204 236 L C 2.087 178.946 176.870 -0.018 0.000 1.080 236 L CA 0.752 55.601 54.840 0.016 0.000 0.759 236 L CB -0.008 42.046 42.059 -0.009 0.000 0.914 236 L HN -0.159 nan 8.230 nan 0.000 0.439 237 V N -0.561 119.289 119.914 -0.106 0.000 2.392 237 V HA -0.333 3.787 4.120 0.000 0.000 0.249 237 V C 2.111 178.196 176.094 -0.015 0.000 1.059 237 V CA 2.321 64.492 62.300 -0.215 0.000 1.051 237 V CB -0.839 30.725 31.823 -0.431 0.000 0.658 237 V HN 0.708 nan 8.190 nan 0.000 0.455 238 W N 0.673 121.921 121.300 -0.087 0.000 2.379 238 W HA -0.169 4.491 4.660 0.001 0.000 0.307 238 W C 2.483 179.073 176.519 0.119 0.000 1.200 238 W CA 1.639 59.000 57.345 0.026 0.000 1.297 238 W CB -0.172 29.349 29.460 0.101 0.000 1.140 238 W HN 0.292 nan 8.180 nan 0.000 0.507 239 A N 0.707 123.619 122.820 0.153 0.000 1.902 239 A HA -0.267 4.053 4.320 0.000 0.000 0.217 239 A C 1.881 179.447 177.584 -0.030 0.000 1.181 239 A CA 3.002 55.067 52.037 0.047 0.000 0.623 239 A CB -1.427 17.589 19.000 0.026 0.000 0.818 239 A HN 0.424 nan 8.150 nan 0.000 0.443 240 T N -2.649 111.876 114.554 -0.048 0.000 3.023 240 T HA -0.049 4.301 4.350 0.000 0.000 0.266 240 T C 1.848 176.466 174.700 -0.136 0.000 1.093 240 T CA 1.043 63.109 62.100 -0.056 0.000 1.129 240 T CB -0.261 68.595 68.868 -0.019 0.000 0.899 240 T HN 0.522 nan 8.240 nan 0.000 0.491 241 R N -0.160 120.166 120.500 -0.291 0.000 2.120 241 R HA -0.017 4.323 4.340 0.000 0.000 0.234 241 R C 1.350 177.247 176.300 -0.672 0.000 1.123 241 R CA 1.339 57.105 56.100 -0.555 0.000 0.975 241 R CB -0.279 29.516 30.300 -0.842 0.000 0.866 241 R HN 0.595 nan 8.270 nan 0.000 0.446 242 W N -1.647 119.507 121.300 -0.243 0.000 3.278 242 W HA 0.357 5.017 4.660 0.000 0.000 0.308 242 W C 1.018 177.497 176.519 -0.066 0.000 1.253 242 W CA 0.235 57.462 57.345 -0.198 0.000 1.759 242 W CB 1.120 30.395 29.460 -0.308 0.000 1.093 242 W HN 0.357 nan 8.180 nan 0.000 0.648 243 G N -0.533 108.332 108.800 0.107 0.000 2.370 243 G HA2 0.005 3.965 3.960 0.000 0.000 0.174 243 G HA3 0.005 3.965 3.960 0.000 0.000 0.174 243 G C 0.144 175.104 174.900 0.100 0.000 1.002 243 G CA -0.542 44.636 45.100 0.130 0.000 0.730 243 G HN 0.281 nan 8.290 nan 0.000 0.497 244 A N 0.908 123.756 122.820 0.047 0.000 2.522 244 A HA 0.492 4.812 4.320 0.000 0.000 0.256 244 A C 1.168 178.773 177.584 0.036 0.000 1.086 244 A CA 0.919 52.959 52.037 0.005 0.000 0.763 244 A CB 0.180 19.138 19.000 -0.069 0.000 1.024 244 A HN 0.234 nan 8.150 nan 0.000 0.502 245 D N 0.897 121.327 120.400 0.049 0.000 2.194 245 D HA -0.013 4.627 4.640 0.000 0.000 0.204 245 D C 1.023 177.355 176.300 0.052 0.000 0.964 245 D CA 2.041 56.086 54.000 0.075 0.000 0.846 245 D CB 0.228 41.062 40.800 0.057 0.000 0.962 245 D HN 0.760 nan 8.370 nan 0.000 0.490 246 T N -2.519 112.055 114.554 0.033 0.000 2.841 246 T HA 0.625 4.975 4.350 0.000 0.000 0.296 246 T C -0.476 174.244 174.700 0.035 0.000 1.166 246 T CA -0.806 61.329 62.100 0.058 0.000 1.007 246 T CB 2.478 71.414 68.868 0.113 0.000 1.253 246 T HN -0.206 nan 8.240 nan 0.000 0.511 250 L N 1.858 123.159 121.223 0.131 0.000 2.791 250 L HA 0.338 4.678 4.340 0.000 0.000 0.239 250 L C 0.465 177.466 176.870 0.219 0.000 1.203 250 L CA -0.293 54.692 54.840 0.242 0.000 1.002 250 L CB 0.287 42.492 42.059 0.243 0.000 1.295 250 L HN 0.246 nan 8.230 nan 0.000 0.504 251 S N 0.801 116.590 115.700 0.148 0.000 2.549 251 S HA 0.213 4.683 4.470 0.000 0.000 0.286 251 S C 0.609 175.274 174.600 0.108 0.000 1.314 251 S CA -0.091 58.167 58.200 0.097 0.000 1.062 251 S CB 0.705 63.944 63.200 0.066 0.000 0.865 251 S HN 0.467 nan 8.310 nan 0.000 0.498 252 T N 0.191 114.766 114.554 0.035 0.000 2.942 252 T HA 0.880 5.230 4.350 0.000 0.000 0.289 252 T C 0.360 175.068 174.700 0.014 0.000 1.044 252 T CA 0.029 62.132 62.100 0.004 0.000 1.023 252 T CB 1.541 70.351 68.868 -0.097 0.000 1.123 252 T HN 1.192 nan 8.240 nan 0.000 0.512 253 G N 1.386 110.197 108.800 0.018 0.000 2.472 253 G HA2 0.026 3.986 3.960 0.000 0.000 0.205 253 G HA3 0.026 3.986 3.960 0.000 0.000 0.205 253 G C -0.751 174.168 174.900 0.031 0.000 1.270 253 G CA -0.484 44.628 45.100 0.019 0.000 0.974 253 G HN 1.042 nan 8.290 nan 0.000 0.542 254 R N 0.377 120.893 120.500 0.028 0.000 2.549 254 R HA 0.689 5.029 4.340 0.000 0.000 0.267 254 R C 0.859 177.184 176.300 0.042 0.000 1.045 254 R CA -0.018 56.102 56.100 0.033 0.000 1.115 254 R CB 0.263 30.579 30.300 0.026 0.000 1.121 254 R HN 0.980 nan 8.270 nan 0.000 0.543 255 N N -0.639 118.093 118.700 0.054 0.000 2.936 255 N HA -0.205 4.535 4.740 0.000 0.000 0.236 255 N C 1.152 176.713 175.510 0.086 0.000 0.930 255 N CA 0.822 53.915 53.050 0.072 0.000 0.966 255 N CB -1.086 37.435 38.487 0.056 0.000 1.090 255 N HN 0.811 nan 8.380 nan 0.000 0.592 256 I N -2.623 117.995 120.570 0.080 0.000 2.454 256 I HA -0.235 3.935 4.170 0.000 0.000 0.254 256 I C 2.215 178.380 176.117 0.081 0.000 1.156 256 I CA 1.476 62.821 61.300 0.074 0.000 1.433 256 I CB -0.427 37.617 38.000 0.074 0.000 1.082 256 I HN 0.298 nan 8.210 nan 0.000 0.432 257 H N 1.968 121.049 119.070 0.019 0.000 2.343 257 H HA -0.080 4.477 4.556 0.000 0.000 0.303 257 H C 1.747 177.095 175.328 0.033 0.000 1.068 257 H CA 1.923 57.974 56.048 0.005 0.000 1.359 257 H CB 0.107 29.862 29.762 -0.013 0.000 1.402 257 H HN 0.338 nan 8.280 nan 0.000 0.515 258 N N 0.684 119.487 118.700 0.171 0.000 2.166 258 N HA -0.100 4.641 4.740 0.000 0.000 0.186 258 N C 2.170 177.803 175.510 0.205 0.000 1.019 258 N CA 1.027 54.183 53.050 0.176 0.000 0.856 258 N CB -0.218 38.392 38.487 0.205 0.000 0.993 258 N HN 0.408 nan 8.380 nan 0.000 0.426 259 I N 0.023 120.684 120.570 0.150 0.000 2.353 259 I HA -0.140 4.030 4.170 0.000 0.000 0.248 259 I C 2.368 178.554 176.117 0.115 0.000 1.119 259 I CA 0.564 61.961 61.300 0.162 0.000 1.417 259 I CB -0.094 37.945 38.000 0.065 0.000 1.078 259 I HN 0.095 nan 8.210 nan 0.000 0.421 260 R N 0.847 121.343 120.500 -0.007 0.000 2.193 260 R HA -0.188 4.152 4.340 0.000 0.000 0.229 260 R C 1.703 177.905 176.300 -0.163 0.000 1.110 260 R CA 1.319 57.361 56.100 -0.096 0.000 0.988 260 R CB -0.133 30.068 30.300 -0.165 0.000 0.871 260 R HN 0.320 nan 8.270 nan 0.000 0.458 261 D N -0.290 120.003 120.400 -0.178 0.000 2.103 261 D HA -0.213 4.427 4.640 0.000 0.000 0.190 261 D C 1.515 177.549 176.300 -0.444 0.000 0.997 261 D CA 1.385 55.194 54.000 -0.320 0.000 0.833 261 D CB -0.386 40.256 40.800 -0.263 0.000 0.961 261 D HN 0.298 nan 8.370 nan 0.000 0.447 262 W N 1.017 122.143 121.300 -0.290 0.000 2.363 262 W HA 0.016 4.676 4.660 0.001 0.000 0.296 262 W C 2.460 178.852 176.519 -0.212 0.000 1.212 262 W CA 0.166 57.353 57.345 -0.262 0.000 1.260 262 W CB -0.628 28.807 29.460 -0.040 0.000 1.131 262 W HN -0.012 nan 8.180 nan 0.000 0.530 263 I N -0.157 120.440 120.570 0.046 0.000 2.163 263 I HA -0.304 3.866 4.170 0.000 0.000 0.240 263 I C 2.193 178.257 176.117 -0.089 0.000 1.081 263 I CA 1.412 62.706 61.300 -0.011 0.000 1.353 263 I CB -0.659 37.326 38.000 -0.024 0.000 1.054 263 I HN -0.107 nan 8.210 nan 0.000 0.407 264 I N 0.294 120.748 120.570 -0.193 0.000 2.252 264 I HA -0.210 3.961 4.170 0.000 0.000 0.245 264 I C 2.516 178.505 176.117 -0.213 0.000 1.102 264 I CA 0.967 62.098 61.300 -0.282 0.000 1.385 264 I CB -0.539 37.225 38.000 -0.393 0.000 1.064 264 I HN 0.206 nan 8.210 nan 0.000 0.414 265 R N 1.178 121.490 120.500 -0.312 0.000 2.193 265 R HA -0.075 4.265 4.340 0.000 0.000 0.229 265 R C 0.973 177.216 176.300 -0.094 0.000 1.110 265 R CA 0.899 56.815 56.100 -0.307 0.000 0.988 265 R CB -0.684 29.115 30.300 -0.836 0.000 0.871 265 R HN 0.533 nan 8.270 nan 0.000 0.458 266 N N 0.095 118.786 118.700 -0.016 0.000 2.204 266 N HA 0.003 4.744 4.740 0.000 0.000 0.219 266 N C -0.330 175.316 175.510 0.226 0.000 1.151 266 N CA 0.026 53.169 53.050 0.154 0.000 0.867 266 N CB 0.994 39.626 38.487 0.242 0.000 1.043 266 N HN -0.058 nan 8.380 nan 0.000 0.516 267 S N 0.238 116.032 115.700 0.158 0.000 2.525 267 S HA 0.298 4.768 4.470 0.000 0.000 0.290 267 S C 1.086 175.808 174.600 0.203 0.000 1.152 267 S CA -0.544 57.767 58.200 0.185 0.000 1.072 267 S CB 1.229 64.499 63.200 0.117 0.000 1.027 267 S HN 0.245 nan 8.310 nan 0.000 0.500 268 S N 2.942 118.722 115.700 0.134 0.000 2.523 268 S HA 0.201 4.671 4.470 0.000 0.000 0.217 268 S C 0.514 175.114 174.600 -0.000 0.000 0.996 268 S CA 0.165 58.379 58.200 0.023 0.000 0.921 268 S CB -0.522 62.687 63.200 0.015 0.000 0.829 268 S HN 0.846 nan 8.310 nan 0.000 0.495 269 V N -1.044 118.912 119.914 0.070 0.000 2.837 269 V HA 0.679 4.799 4.120 0.000 0.000 0.310 269 V C -3.118 173.064 176.094 0.146 0.000 1.059 269 V CA -2.970 59.370 62.300 0.066 0.000 1.004 269 V CB 0.447 32.306 31.823 0.060 0.000 1.045 269 V HN -0.047 nan 8.190 nan 0.000 0.465 270 P HA 0.286 nan 4.420 nan 0.000 0.268 270 P C -0.692 176.661 177.300 0.088 0.000 1.204 270 P CA 0.104 63.304 63.100 0.168 0.000 0.768 270 P CB 0.254 32.050 31.700 0.159 0.000 0.842 271 I N 2.602 123.142 120.570 -0.050 0.000 2.392 271 I HA 0.503 4.674 4.170 0.000 0.000 0.295 271 I C 1.043 176.879 176.117 -0.470 0.000 0.985 271 I CA -0.081 61.092 61.300 -0.212 0.000 1.221 271 I CB 1.145 38.983 38.000 -0.269 0.000 1.366 271 I HN 0.393 nan 8.210 nan 0.000 0.467 272 G N 3.504 111.910 108.800 -0.656 0.000 2.537 272 G HA2 0.794 4.755 3.960 0.000 0.000 0.308 272 G HA3 0.794 4.755 3.960 0.000 0.000 0.308 272 G C -0.661 173.977 174.900 -0.437 0.000 1.237 272 G CA -0.312 44.127 45.100 -1.102 0.000 0.968 272 G HN 0.680 nan 8.290 nan 0.000 0.481 273 T N -3.298 111.106 114.554 -0.250 0.000 2.754 273 T HA 0.626 4.976 4.350 0.000 0.000 0.296 273 T C -1.311 173.350 174.700 -0.065 0.000 1.205 273 T CA -0.661 61.387 62.100 -0.088 0.000 1.009 273 T CB 1.617 70.462 68.868 -0.040 0.000 1.368 273 T HN 0.747 nan 8.240 nan 0.000 0.509 274 V N 2.430 122.219 119.914 -0.208 0.000 2.304 274 V HA 0.365 4.486 4.120 0.000 0.000 0.278 274 V C -1.900 173.987 176.094 -0.344 0.000 1.018 274 V CA -1.799 60.293 62.300 -0.347 0.000 0.814 274 V CB 0.974 32.297 31.823 -0.834 0.000 1.021 274 V HN 0.754 nan 8.190 nan 0.000 0.440 275 P HA -0.089 nan 4.420 nan 0.000 0.222 275 P C 1.711 178.918 177.300 -0.154 0.000 1.147 275 P CA 0.544 63.397 63.100 -0.411 0.000 0.790 275 P CB 0.369 31.532 31.700 -0.895 0.000 0.780 276 I N -1.060 119.548 120.570 0.063 0.000 2.264 276 I HA -0.269 3.901 4.170 0.000 0.000 0.248 276 I C 1.825 178.104 176.117 0.270 0.000 1.111 276 I CA 1.523 62.977 61.300 0.258 0.000 1.382 276 I CB -1.016 37.133 38.000 0.248 0.000 1.060 276 I HN -0.075 nan 8.210 nan 0.000 0.418 277 Y N 0.161 120.516 120.300 0.093 0.000 2.181 277 Y HA -0.241 4.309 4.550 0.001 0.000 0.288 277 Y C 2.711 178.635 175.900 0.040 0.000 1.146 277 Y CA 1.508 59.649 58.100 0.068 0.000 1.164 277 Y CB -1.486 37.010 38.460 0.060 0.000 0.982 277 Y HN 0.363 nan 8.280 nan 0.000 0.515 278 Q N -0.221 119.673 119.800 0.156 0.000 2.123 278 Q HA -0.085 4.255 4.340 0.000 0.000 0.199 278 Q C 2.369 178.392 176.000 0.038 0.000 0.966 278 Q CA 1.245 57.088 55.803 0.067 0.000 0.845 278 Q CB -0.168 28.570 28.738 -0.000 0.000 0.907 278 Q HN 0.407 nan 8.270 nan 0.000 0.439 279 A N 0.543 123.384 122.820 0.036 0.000 1.972 279 A HA -0.162 4.159 4.320 0.000 0.000 0.219 279 A C 1.922 179.570 177.584 0.106 0.000 1.169 279 A CA 1.052 53.124 52.037 0.058 0.000 0.635 279 A CB -0.580 18.516 19.000 0.159 0.000 0.810 279 A HN 0.470 nan 8.150 nan 0.000 0.446 280 L N -0.573 120.737 121.223 0.145 0.000 2.201 280 L HA -0.076 4.264 4.340 0.000 0.000 0.212 280 L C 1.995 178.923 176.870 0.096 0.000 1.105 280 L CA 1.831 56.755 54.840 0.140 0.000 0.775 280 L CB -0.327 41.831 42.059 0.164 0.000 0.913 280 L HN 0.302 nan 8.230 nan 0.000 0.440 281 E N -0.298 119.949 120.200 0.079 0.000 2.230 281 E HA -0.107 4.243 4.350 0.000 0.000 0.192 281 E C 1.992 178.616 176.600 0.039 0.000 0.987 281 E CA 0.449 56.881 56.400 0.054 0.000 0.841 281 E CB 0.079 29.808 29.700 0.049 0.000 0.783 281 E HN 0.536 nan 8.360 nan 0.000 0.481 282 K N 0.622 121.041 120.400 0.032 0.000 2.362 282 K HA -0.051 4.269 4.320 0.000 0.000 0.200 282 K C 1.405 178.020 176.600 0.025 0.000 1.046 282 K CA 0.921 57.215 56.287 0.012 0.000 0.952 282 K CB 0.241 32.734 32.500 -0.012 0.000 0.753 282 K HN 0.017 nan 8.250 nan 0.000 0.466 283 V N -1.552 118.391 119.914 0.048 0.000 2.887 283 V HA 0.243 4.363 4.120 0.000 0.000 0.370 283 V C -0.555 175.576 176.094 0.061 0.000 1.322 283 V CA -0.838 61.497 62.300 0.059 0.000 1.267 283 V CB -0.413 31.460 31.823 0.083 0.000 1.344 283 V HN 0.189 nan 8.190 nan 0.000 0.573 284 N N 2.097 120.826 118.700 0.047 0.000 2.686 284 N HA -0.234 4.507 4.740 0.000 0.000 0.249 284 N C 1.340 176.880 175.510 0.049 0.000 1.082 284 N CA 1.794 54.869 53.050 0.042 0.000 0.725 284 N CB -1.410 37.098 38.487 0.035 0.000 1.009 284 N HN 1.630 nan 8.380 nan 0.000 0.545 285 G N -2.940 105.896 108.800 0.060 0.000 2.141 285 G HA2 -0.294 3.666 3.960 0.000 0.000 0.242 285 G HA3 -0.294 3.666 3.960 0.000 0.000 0.242 285 G C -0.092 174.854 174.900 0.077 0.000 0.982 285 G CA 0.205 45.342 45.100 0.062 0.000 0.662 285 G HN 0.486 nan 8.290 nan 0.000 0.527 286 V N 1.109 121.079 119.914 0.094 0.000 2.318 286 V HA 0.620 4.740 4.120 0.000 0.000 0.271 286 V C 1.599 177.792 176.094 0.164 0.000 1.030 286 V CA 0.294 62.660 62.300 0.110 0.000 0.844 286 V CB 0.634 32.515 31.823 0.097 0.000 1.015 286 V HN 0.777 nan 8.190 nan 0.000 0.460 287 A N 3.540 126.468 122.820 0.181 0.000 1.948 287 A HA -0.185 4.135 4.320 0.000 0.000 0.220 287 A C 1.994 179.819 177.584 0.401 0.000 1.177 287 A CA 1.929 54.127 52.037 0.267 0.000 0.636 287 A CB -0.295 18.849 19.000 0.240 0.000 0.815 287 A HN 0.800 nan 8.150 nan 0.000 0.449 288 E N 0.352 120.733 120.200 0.300 0.000 2.171 288 E HA -0.171 4.179 4.350 0.000 0.000 0.197 288 E C 1.018 177.883 176.600 0.441 0.000 0.997 288 E CA 1.497 58.091 56.400 0.324 0.000 0.810 288 E CB -0.173 29.617 29.700 0.151 0.000 0.738 288 E HN 0.580 nan 8.360 nan 0.000 0.467 289 D N -0.551 120.041 120.400 0.321 0.000 2.340 289 D HA 0.057 4.697 4.640 0.000 0.000 0.220 289 D C 0.179 176.629 176.300 0.251 0.000 1.039 289 D CA 0.041 54.196 54.000 0.258 0.000 0.866 289 D CB 0.079 40.975 40.800 0.161 0.000 0.913 289 D HN 0.159 nan 8.370 nan 0.000 0.523 290 L N 1.318 122.738 121.223 0.329 0.000 2.482 290 L HA 0.074 4.414 4.340 0.000 0.000 0.273 290 L C 0.639 177.542 176.870 0.055 0.000 1.228 290 L CA 0.144 55.101 54.840 0.194 0.000 0.827 290 L CB 0.223 42.405 42.059 0.205 0.000 1.099 290 L HN 0.083 nan 8.230 nan 0.000 0.494 291 N N -1.478 117.060 118.700 -0.270 0.000 3.227 291 N HA 0.007 4.747 4.740 0.000 0.000 0.241 291 N C -0.063 175.060 175.510 -0.644 0.000 1.480 291 N CA -0.944 51.782 53.050 -0.539 0.000 0.886 291 N CB -0.055 38.354 38.487 -0.131 0.000 1.406 291 N HN 0.690 nan 8.380 nan 0.000 0.514 292 W N 0.308 121.182 121.300 -0.711 0.000 2.363 292 W HA -0.101 4.559 4.660 0.000 0.000 0.296 292 W C 0.544 177.008 176.519 -0.092 0.000 1.212 292 W CA 2.005 59.123 57.345 -0.378 0.000 1.260 292 W CB 0.159 29.490 29.460 -0.216 0.000 1.131 292 W HN 0.714 nan 8.180 nan 0.000 0.530 293 E N 0.594 120.662 120.200 -0.219 0.000 2.007 293 E HA -0.232 4.118 4.350 0.000 0.000 0.194 293 E C 2.284 178.719 176.600 -0.274 0.000 0.999 293 E CA 2.773 59.011 56.400 -0.270 0.000 0.811 293 E CB -1.050 28.592 29.700 -0.097 0.000 0.762 293 E HN 0.200 nan 8.360 nan 0.000 0.450 294 V N -0.690 119.128 119.914 -0.159 0.000 2.469 294 V HA -0.229 3.892 4.120 0.000 0.000 0.251 294 V C 2.105 178.107 176.094 -0.154 0.000 1.064 294 V CA 1.750 63.975 62.300 -0.125 0.000 1.066 294 V CB -0.793 31.003 31.823 -0.046 0.000 0.667 294 V HN 0.167 nan 8.190 nan 0.000 0.461 295 F N 1.515 121.285 119.950 -0.300 0.000 2.113 295 F HA 0.005 4.532 4.527 0.000 0.000 0.297 295 F C 2.750 178.247 175.800 -0.505 0.000 1.103 295 F CA 2.179 59.997 58.000 -0.303 0.000 1.248 295 F CB -0.299 38.635 39.000 -0.110 0.000 0.999 295 F HN 0.021 nan 8.300 nan 0.000 0.475 296 R N 0.353 120.411 120.500 -0.737 0.000 2.083 296 R HA -0.191 4.150 4.340 0.000 0.000 0.237 296 R C 1.911 177.916 176.300 -0.493 0.000 1.137 296 R CA 2.183 57.797 56.100 -0.810 0.000 0.951 296 R CB -0.593 29.111 30.300 -0.993 0.000 0.851 296 R HN 0.225 nan 8.270 nan 0.000 0.434 297 D N -0.532 119.633 120.400 -0.393 0.000 2.144 297 D HA -0.123 4.518 4.640 0.000 0.000 0.199 297 D C 1.739 177.854 176.300 -0.308 0.000 0.984 297 D CA 1.699 55.529 54.000 -0.283 0.000 0.834 297 D CB -0.323 40.347 40.800 -0.216 0.000 0.955 297 D HN 0.287 nan 8.370 nan 0.000 0.465 298 T N 1.206 115.530 114.554 -0.385 0.000 2.777 298 T HA -0.042 4.308 4.350 0.000 0.000 0.266 298 T C 2.210 176.626 174.700 -0.473 0.000 1.040 298 T CA 0.337 62.199 62.100 -0.398 0.000 1.141 298 T CB -0.186 68.423 68.868 -0.433 0.000 0.868 298 T HN 0.119 nan 8.240 nan 0.000 0.444 299 L N 0.324 121.163 121.223 -0.639 0.000 1.990 299 L HA -0.137 4.203 4.340 0.000 0.000 0.213 299 L C 2.489 179.179 176.870 -0.300 0.000 1.072 299 L CA 1.604 56.106 54.840 -0.564 0.000 0.755 299 L CB -0.599 41.163 42.059 -0.494 0.000 0.889 299 L HN 0.279 nan 8.230 nan 0.000 0.432 300 I N -0.397 120.009 120.570 -0.273 0.000 2.226 300 I HA -0.296 3.875 4.170 0.000 0.000 0.245 300 I C 2.481 178.476 176.117 -0.204 0.000 1.100 300 I CA 1.278 62.443 61.300 -0.226 0.000 1.374 300 I CB -0.215 37.704 38.000 -0.135 0.000 1.057 300 I HN 0.289 nan 8.210 nan 0.000 0.413 301 E N 0.344 120.445 120.200 -0.165 0.000 2.049 301 E HA -0.304 4.046 4.350 0.000 0.000 0.198 301 E C 2.243 178.850 176.600 0.010 0.000 1.007 301 E CA 1.478 57.835 56.400 -0.072 0.000 0.809 301 E CB -0.133 29.486 29.700 -0.136 0.000 0.749 301 E HN 0.532 nan 8.360 nan 0.000 0.450 302 Q N -0.237 119.548 119.800 -0.026 0.000 2.124 302 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 302 Q C 2.438 178.408 176.000 -0.051 0.000 0.977 302 Q CA 1.151 56.963 55.803 0.015 0.000 0.850 302 Q CB -0.188 28.603 28.738 0.088 0.000 0.901 302 Q HN 0.370 nan 8.270 nan 0.000 0.429 303 C N 0.916 120.118 119.300 -0.164 0.000 2.425 303 C HA -0.122 4.338 4.460 0.000 0.000 0.277 303 C C 2.291 177.021 174.990 -0.434 0.000 1.280 303 C CA 0.833 59.559 59.018 -0.487 0.000 1.744 303 C CB -0.634 26.448 27.740 -1.097 0.000 1.989 303 C HN 0.520 nan 8.230 nan 0.000 0.491 304 E N -0.446 119.580 120.200 -0.289 0.000 2.216 304 E HA -0.189 4.161 4.350 0.000 0.000 0.192 304 E C 2.202 178.786 176.600 -0.027 0.000 0.988 304 E CA 0.445 56.810 56.400 -0.058 0.000 0.834 304 E CB -0.190 29.511 29.700 0.000 0.000 0.772 304 E HN 0.658 nan 8.360 nan 0.000 0.479 305 Q N -0.455 119.307 119.800 -0.063 0.000 2.187 305 Q HA -0.074 4.267 4.340 0.000 0.000 0.199 305 Q C 0.987 176.903 176.000 -0.139 0.000 0.957 305 Q CA 1.304 57.048 55.803 -0.098 0.000 0.857 305 Q CB 0.412 29.061 28.738 -0.147 0.000 0.929 305 Q HN 0.329 nan 8.270 nan 0.000 0.453 306 G N -0.454 108.260 108.800 -0.144 0.000 2.234 306 G HA2 -0.150 3.810 3.960 0.000 0.000 0.153 306 G HA3 -0.150 3.810 3.960 0.000 0.000 0.153 306 G C -0.225 174.525 174.900 -0.250 0.000 1.013 306 G CA -0.040 44.964 45.100 -0.160 0.000 0.712 306 G HN 0.176 nan 8.290 nan 0.000 0.491 307 V N 1.868 121.630 119.914 -0.252 0.000 2.617 307 V HA 0.102 4.222 4.120 0.000 0.000 0.304 307 V C 1.245 177.120 176.094 -0.365 0.000 1.040 307 V CA 1.121 63.236 62.300 -0.309 0.000 1.149 307 V CB 1.007 32.711 31.823 -0.200 0.000 0.914 307 V HN 0.336 nan 8.190 nan 0.000 0.487 308 D N 2.828 123.045 120.400 -0.304 0.000 2.305 308 D HA 0.083 4.724 4.640 0.000 0.000 0.206 308 D C 0.026 176.236 176.300 -0.150 0.000 0.974 308 D CA 1.116 55.021 54.000 -0.157 0.000 0.871 308 D CB 0.440 41.261 40.800 0.035 0.000 0.947 308 D HN 0.757 nan 8.370 nan 0.000 0.516 309 Y N -1.795 118.293 120.300 -0.354 0.000 2.558 309 Y HA 0.541 5.091 4.550 0.000 0.000 0.333 309 Y C -1.837 173.894 175.900 -0.282 0.000 1.125 309 Y CA -1.636 56.254 58.100 -0.349 0.000 1.039 309 Y CB 0.409 38.777 38.460 -0.152 0.000 1.331 309 Y HN -0.400 nan 8.280 nan 0.000 0.456 310 F N 1.125 121.100 119.950 0.042 0.000 2.458 310 F HA 0.587 5.114 4.527 0.000 0.000 0.336 310 F C 0.101 175.970 175.800 0.115 0.000 1.114 310 F CA -1.333 56.647 58.000 -0.033 0.000 0.987 310 F CB 2.367 41.286 39.000 -0.136 0.000 1.130 310 F HN 0.565 nan 8.300 nan 0.000 0.458 311 T N 5.300 120.024 114.554 0.283 0.000 2.749 311 T HA 0.564 4.914 4.350 0.000 0.000 0.295 311 T C 0.003 174.721 174.700 0.030 0.000 0.936 311 T CA -0.058 62.136 62.100 0.156 0.000 1.060 311 T CB -0.030 68.883 68.868 0.074 0.000 0.904 311 T HN 0.297 nan 8.240 nan 0.000 0.500 312 I N 3.421 124.040 120.570 0.082 0.000 2.439 312 I HA 0.220 4.390 4.170 0.000 0.000 0.285 312 I C -0.240 175.874 176.117 -0.005 0.000 1.021 312 I CA -0.833 60.534 61.300 0.112 0.000 1.091 312 I CB 1.464 39.709 38.000 0.409 0.000 1.242 312 I HN 0.734 nan 8.210 nan 0.000 0.439 313 H N 5.558 124.702 119.070 0.123 0.000 2.983 313 H HA 0.224 4.781 4.556 0.001 0.000 0.222 313 H C 1.266 176.625 175.328 0.051 0.000 1.828 313 H CA -0.093 56.008 56.048 0.087 0.000 1.309 313 H CB 0.285 30.082 29.762 0.058 0.000 1.644 313 H HN 0.715 nan 8.280 nan 0.000 0.561 314 A N 0.809 123.722 122.820 0.154 0.000 2.206 314 A HA 0.040 4.361 4.320 0.000 0.000 0.211 314 A C 2.381 180.043 177.584 0.130 0.000 1.158 314 A CA 0.901 53.020 52.037 0.137 0.000 0.761 314 A CB -0.148 18.978 19.000 0.209 0.000 0.801 314 A HN 0.646 nan 8.150 nan 0.000 0.473 315 G N -1.073 107.804 108.800 0.129 0.000 2.939 315 G HA2 0.299 4.259 3.960 0.000 0.000 0.210 315 G HA3 0.299 4.259 3.960 0.000 0.000 0.210 315 G C 0.284 175.294 174.900 0.184 0.000 1.160 315 G CA 0.183 45.369 45.100 0.143 0.000 0.770 315 G HN 0.197 nan 8.290 nan 0.000 0.543 316 V N 2.494 122.489 119.914 0.134 0.000 2.326 316 V HA 0.245 4.365 4.120 0.000 0.000 0.249 316 V C 0.422 176.505 176.094 -0.018 0.000 1.114 316 V CA -0.175 62.201 62.300 0.127 0.000 1.028 316 V CB -0.473 31.405 31.823 0.091 0.000 1.170 316 V HN 0.250 nan 8.190 nan 0.000 0.494 317 R N 2.572 122.978 120.500 -0.156 0.000 2.486 317 R HA 0.342 4.682 4.340 0.000 0.000 0.286 317 R C 0.950 177.011 176.300 -0.400 0.000 0.999 317 R CA -0.970 54.823 56.100 -0.513 0.000 0.993 317 R CB 1.201 30.831 30.300 -1.117 0.000 1.084 317 R HN 0.394 nan 8.270 nan 0.000 0.487 318 L N 4.255 125.293 121.223 -0.309 0.000 1.997 318 L HA -0.207 4.134 4.340 0.000 0.000 0.227 318 L C -0.901 175.850 176.870 -0.198 0.000 1.087 318 L CA 2.301 57.016 54.840 -0.208 0.000 0.797 318 L CB -0.990 40.936 42.059 -0.222 0.000 0.902 318 L HN 0.605 nan 8.230 nan 0.000 0.441 319 P HA -0.125 nan 4.420 nan 0.000 0.228 319 P C 1.272 178.601 177.300 0.048 0.000 1.151 319 P CA 1.143 64.151 63.100 -0.154 0.000 0.770 319 P CB -0.116 31.460 31.700 -0.207 0.000 0.786 320 F N -1.360 118.556 119.950 -0.055 0.000 2.270 320 F HA 0.071 4.598 4.527 0.000 0.000 0.295 320 F C 2.200 177.987 175.800 -0.021 0.000 1.087 320 F CA -0.363 57.614 58.000 -0.039 0.000 1.365 320 F CB -1.527 37.447 39.000 -0.044 0.000 1.056 320 F HN -0.149 nan 8.300 nan 0.000 0.506 321 I N -0.031 120.634 120.570 0.158 0.000 2.151 321 I HA -0.218 3.953 4.170 0.000 0.000 0.243 321 I C -1.129 175.031 176.117 0.072 0.000 1.080 321 I CA 0.839 62.196 61.300 0.095 0.000 1.339 321 I CB -1.634 36.404 38.000 0.063 0.000 1.039 321 I HN 0.009 nan 8.210 nan 0.000 0.409 325 A N 2.719 125.542 122.820 0.006 0.000 1.930 325 A HA 0.133 4.454 4.320 0.000 0.000 0.215 325 A C 2.117 179.698 177.584 -0.006 0.000 1.176 325 A CA 1.322 53.360 52.037 0.003 0.000 0.632 325 A CB -0.359 18.645 19.000 0.007 0.000 0.819 325 A HN 0.528 nan 8.150 nan 0.000 0.445 326 K N 0.461 120.856 120.400 -0.009 0.000 2.505 326 K HA 0.089 4.410 4.320 0.000 0.000 0.192 326 K C 0.174 176.761 176.600 -0.022 0.000 1.025 326 K CA -0.117 56.162 56.287 -0.014 0.000 1.086 326 K CB -0.100 32.391 32.500 -0.015 0.000 0.840 326 K HN 0.398 nan 8.250 nan 0.000 0.514 327 R N 0.181 120.667 120.500 -0.024 0.000 2.637 327 R HA 0.171 4.512 4.340 0.000 0.000 0.269 327 R C 1.314 177.594 176.300 -0.033 0.000 1.089 327 R CA -0.398 55.683 56.100 -0.032 0.000 1.177 327 R CB 0.998 31.278 30.300 -0.035 0.000 1.091 327 R HN -0.171 nan 8.270 nan 0.000 0.540 328 V N 0.048 119.937 119.914 -0.041 0.000 2.535 328 V HA -0.137 3.983 4.120 0.000 0.000 0.246 328 V C 1.744 177.807 176.094 -0.052 0.000 1.045 328 V CA 2.136 64.410 62.300 -0.043 0.000 1.058 328 V CB -0.070 31.726 31.823 -0.046 0.000 0.689 328 V HN 1.008 nan 8.190 nan 0.000 0.461 329 T N -3.694 110.821 114.554 -0.065 0.000 3.040 329 T HA 0.507 4.857 4.350 0.000 0.000 0.266 329 T C 1.185 175.854 174.700 -0.052 0.000 1.005 329 T CA 0.648 62.703 62.100 -0.075 0.000 0.906 329 T CB 0.836 69.629 68.868 -0.125 0.000 1.082 329 T HN 0.835 nan 8.240 nan 0.000 0.531 330 G N 2.446 111.222 108.800 -0.039 0.000 2.547 330 G HA2 -0.228 3.732 3.960 0.000 0.000 0.271 330 G HA3 -0.228 3.732 3.960 0.000 0.000 0.271 330 G C -0.353 174.538 174.900 -0.015 0.000 1.209 330 G CA -0.125 44.962 45.100 -0.021 0.000 0.959 330 G HN 0.672 nan 8.290 nan 0.000 0.563 331 I N 1.634 122.203 120.570 -0.002 0.000 2.325 331 I HA 0.372 4.542 4.170 0.000 0.000 0.291 331 I C 1.462 177.584 176.117 0.007 0.000 1.019 331 I CA 0.146 61.450 61.300 0.007 0.000 1.302 331 I CB 1.520 39.528 38.000 0.015 0.000 1.401 331 I HN 0.754 nan 8.210 nan 0.000 0.485 332 V N 1.545 121.469 119.914 0.016 0.000 3.477 332 V HA 0.205 4.325 4.120 0.000 0.000 0.297 332 V C 0.722 176.846 176.094 0.051 0.000 1.433 332 V CA -0.209 62.110 62.300 0.031 0.000 1.052 332 V CB 0.528 32.372 31.823 0.035 0.000 0.895 332 V HN 0.634 nan 8.190 nan 0.000 0.438 333 S N 1.110 116.831 115.700 0.035 0.000 2.528 333 S HA 0.327 4.797 4.470 0.000 0.000 0.277 333 S C 1.141 175.745 174.600 0.007 0.000 1.297 333 S CA -0.086 58.131 58.200 0.029 0.000 1.052 333 S CB 1.015 64.201 63.200 -0.024 0.000 0.917 333 S HN 0.623 nan 8.310 nan 0.000 0.492 334 R N 3.541 124.082 120.500 0.068 0.000 2.092 334 R HA -0.034 4.306 4.340 0.000 0.000 0.231 334 R C 2.075 178.429 176.300 0.091 0.000 1.119 334 R CA 1.724 57.870 56.100 0.078 0.000 0.970 334 R CB -0.853 29.495 30.300 0.081 0.000 0.864 334 R HN 0.787 nan 8.270 nan 0.000 0.440 335 G N -0.756 108.057 108.800 0.023 0.000 2.403 335 G HA2 -0.150 3.810 3.960 0.000 0.000 0.216 335 G HA3 -0.150 3.810 3.960 0.000 0.000 0.216 335 G C 1.416 176.042 174.900 -0.457 0.000 1.154 335 G CA 0.547 45.512 45.100 -0.225 0.000 0.784 335 G HN 0.485 nan 8.290 nan 0.000 0.538 336 G N 0.760 109.241 108.800 -0.532 0.000 2.418 336 G HA2 -0.171 3.789 3.960 0.000 0.000 0.217 336 G HA3 -0.171 3.789 3.960 0.000 0.000 0.217 336 G C 2.105 176.964 174.900 -0.068 0.000 1.158 336 G CA 1.425 46.386 45.100 -0.230 0.000 0.771 336 G HN 0.395 nan 8.290 nan 0.000 0.545 337 S N 0.297 115.975 115.700 -0.036 0.000 2.359 337 S HA 0.003 4.474 4.470 0.000 0.000 0.224 337 S C 1.473 176.103 174.600 0.050 0.000 1.035 337 S CA 0.323 58.533 58.200 0.017 0.000 1.018 337 S CB -0.215 62.998 63.200 0.022 0.000 0.876 337 S HN 0.334 nan 8.310 nan 0.000 0.448 341 K N -0.924 119.566 120.400 0.150 0.000 2.074 341 K HA -0.232 4.088 4.320 0.000 0.000 0.209 341 K C 1.676 178.411 176.600 0.225 0.000 1.048 341 K CA 2.219 58.601 56.287 0.159 0.000 0.926 341 K CB -0.226 32.366 32.500 0.153 0.000 0.713 341 K HN 0.658 nan 8.250 nan 0.000 0.444 342 W N 0.575 121.943 121.300 0.113 0.000 2.409 342 W HA -0.198 4.462 4.660 0.001 0.000 0.299 342 W C 2.115 178.742 176.519 0.180 0.000 1.203 342 W CA 0.936 58.382 57.345 0.169 0.000 1.298 342 W CB -0.265 29.278 29.460 0.138 0.000 1.127 342 W HN 0.044 nan 8.180 nan 0.000 0.528 343 C N 0.239 119.776 119.300 0.395 0.000 2.429 343 C HA -0.161 4.300 4.460 0.000 0.000 0.277 343 C C 2.659 177.683 174.990 0.057 0.000 1.262 343 C CA 1.010 60.157 59.018 0.215 0.000 1.733 343 C CB -1.483 26.375 27.740 0.196 0.000 2.010 343 C HN 0.316 nan 8.230 nan 0.000 0.483 344 L N 0.783 122.053 121.223 0.080 0.000 2.313 344 L HA -0.028 4.312 4.340 0.000 0.000 0.214 344 L C 2.737 179.622 176.870 0.024 0.000 1.119 344 L CA 1.201 56.086 54.840 0.075 0.000 0.809 344 L CB -0.618 41.482 42.059 0.068 0.000 0.933 344 L HN 0.315 nan 8.230 nan 0.000 0.449 345 A N -1.366 121.437 122.820 -0.028 0.000 2.021 345 A HA -0.101 4.219 4.320 0.000 0.000 0.216 345 A C 1.938 179.356 177.584 -0.277 0.000 1.163 345 A CA 0.846 52.806 52.037 -0.128 0.000 0.676 345 A CB -0.367 18.564 19.000 -0.115 0.000 0.818 345 A HN 0.412 nan 8.150 nan 0.000 0.453 346 H N -3.101 115.768 119.070 -0.335 0.000 2.740 346 H HA 0.083 4.640 4.556 0.001 0.000 0.265 346 H C 0.068 175.308 175.328 -0.148 0.000 0.978 346 H CA 0.457 56.281 56.048 -0.373 0.000 1.198 346 H CB 0.024 29.273 29.762 -0.854 0.000 1.467 346 H HN 0.711 nan 8.280 nan 0.000 0.511 347 H N 0.664 119.671 119.070 -0.105 0.000 2.845 347 H HA -0.138 4.419 4.556 0.001 0.000 0.296 347 H C -0.206 175.112 175.328 -0.018 0.000 1.116 347 H CA 0.477 56.494 56.048 -0.052 0.000 1.162 347 H CB -0.301 29.432 29.762 -0.048 0.000 1.338 347 H HN 0.241 nan 8.280 nan 0.000 0.370 348 K N 1.152 121.525 120.400 -0.045 0.000 2.090 348 K HA 0.177 4.498 4.320 0.000 0.000 0.249 348 K C 0.521 177.181 176.600 0.099 0.000 0.995 348 K CA -0.526 55.785 56.287 0.039 0.000 0.914 348 K CB 1.284 33.865 32.500 0.136 0.000 1.057 348 K HN 0.209 nan 8.250 nan 0.000 0.462 349 E N 1.009 121.282 120.200 0.121 0.000 2.390 349 E HA -0.056 4.294 4.350 0.000 0.000 0.261 349 E C -0.239 176.510 176.600 0.248 0.000 1.076 349 E CA 0.088 56.544 56.400 0.093 0.000 0.905 349 E CB 0.334 30.053 29.700 0.030 0.000 0.984 349 E HN 0.462 nan 8.360 nan 0.000 0.427 350 N N 3.431 122.199 118.700 0.113 0.000 2.256 350 N HA -0.165 4.576 4.740 0.000 0.000 0.277 350 N C 0.514 175.978 175.510 -0.077 0.000 1.362 350 N CA 0.109 53.154 53.050 -0.008 0.000 0.861 350 N CB 0.101 38.530 38.487 -0.097 0.000 1.136 350 N HN 0.552 nan 8.380 nan 0.000 0.492 351 F N 3.598 123.390 119.950 -0.263 0.000 2.604 351 F HA 0.070 4.598 4.527 0.000 0.000 0.298 351 F C 1.028 176.721 175.800 -0.177 0.000 1.131 351 F CA 0.240 58.092 58.000 -0.246 0.000 1.457 351 F CB -0.144 38.600 39.000 -0.426 0.000 1.095 351 F HN 0.423 nan 8.300 nan 0.000 0.574 352 L N -0.863 119.993 121.223 -0.612 0.000 2.156 352 L HA -0.142 4.198 4.340 0.000 0.000 0.208 352 L C 2.376 179.283 176.870 0.062 0.000 1.095 352 L CA 1.228 55.896 54.840 -0.288 0.000 0.770 352 L CB -0.771 41.042 42.059 -0.410 0.000 0.914 352 L HN 0.284 nan 8.230 nan 0.000 0.439 353 Y N 0.579 120.825 120.300 -0.090 0.000 2.365 353 Y HA -0.091 4.460 4.550 0.001 0.000 0.293 353 Y C 2.555 178.449 175.900 -0.010 0.000 1.119 353 Y CA 1.039 59.110 58.100 -0.049 0.000 1.203 353 Y CB 0.270 38.660 38.460 -0.117 0.000 1.026 353 Y HN 0.082 nan 8.280 nan 0.000 0.549 354 E N 0.310 120.570 120.200 0.099 0.000 2.046 354 E HA -0.085 4.265 4.350 0.000 0.000 0.190 354 E C 1.412 177.961 176.600 -0.085 0.000 0.982 354 E CA 0.783 57.194 56.400 0.020 0.000 0.800 354 E CB -0.049 29.696 29.700 0.075 0.000 0.756 354 E HN 0.404 nan 8.360 nan 0.000 0.449 355 R N 0.290 120.719 120.500 -0.119 0.000 2.391 355 R HA 0.089 4.429 4.340 0.000 0.000 0.249 355 R C 1.601 177.816 176.300 -0.142 0.000 0.957 355 R CA -0.262 55.642 56.100 -0.327 0.000 1.093 355 R CB -0.828 28.955 30.300 -0.861 0.000 1.156 355 R HN 0.140 nan 8.270 nan 0.000 0.526 356 F N 2.626 122.476 119.950 -0.165 0.000 2.115 356 F HA -0.272 4.255 4.527 0.000 0.000 0.300 356 F C 1.512 177.275 175.800 -0.063 0.000 1.092 356 F CA 1.840 59.790 58.000 -0.084 0.000 1.245 356 F CB 0.178 39.062 39.000 -0.194 0.000 0.995 356 F HN 0.031 nan 8.300 nan 0.000 0.481 357 D N 0.122 120.500 120.400 -0.037 0.000 2.117 357 D HA -0.184 4.456 4.640 0.000 0.000 0.197 357 D C 2.010 178.162 176.300 -0.246 0.000 0.987 357 D CA 1.733 55.634 54.000 -0.164 0.000 0.829 357 D CB -0.458 40.352 40.800 0.016 0.000 0.961 357 D HN 0.533 nan 8.370 nan 0.000 0.460 358 E N 0.166 120.283 120.200 -0.139 0.000 2.347 358 E HA -0.029 4.321 4.350 0.000 0.000 0.196 358 E C 2.205 178.878 176.600 0.121 0.000 1.008 358 E CA 0.144 56.529 56.400 -0.024 0.000 0.852 358 E CB 0.175 29.835 29.700 -0.067 0.000 0.783 358 E HN 0.362 nan 8.360 nan 0.000 0.505 359 I N 0.460 121.074 120.570 0.074 0.000 2.333 359 I HA -0.226 3.944 4.170 0.000 0.000 0.246 359 I C 2.222 178.319 176.117 -0.033 0.000 1.106 359 I CA 0.463 61.855 61.300 0.153 0.000 1.411 359 I CB -0.195 37.910 38.000 0.173 0.000 1.082 359 I HN 0.216 nan 8.210 nan 0.000 0.420 360 C N 0.775 119.941 119.300 -0.222 0.000 2.425 360 C HA -0.135 4.325 4.460 0.000 0.000 0.277 360 C C 2.633 177.543 174.990 -0.134 0.000 1.280 360 C CA 0.811 59.700 59.018 -0.214 0.000 1.744 360 C CB -1.009 26.468 27.740 -0.439 0.000 1.989 360 C HN 0.480 nan 8.230 nan 0.000 0.491 361 E N 0.307 120.419 120.200 -0.146 0.000 2.150 361 E HA -0.043 4.307 4.350 0.000 0.000 0.193 361 E C 0.704 177.344 176.600 0.067 0.000 0.985 361 E CA 0.515 56.912 56.400 -0.005 0.000 0.814 361 E CB 0.014 29.730 29.700 0.026 0.000 0.752 361 E HN 0.631 nan 8.360 nan 0.000 0.466 365 A N 0.378 123.213 122.820 0.025 0.000 2.259 365 A HA 0.283 4.603 4.320 0.000 0.000 0.208 365 A C 0.306 177.618 177.584 -0.454 0.000 1.201 365 A CA 0.497 52.417 52.037 -0.196 0.000 0.824 365 A CB -0.367 18.480 19.000 -0.255 0.000 0.838 365 A HN 0.479 nan 8.150 nan 0.000 0.485 366 Y N -2.839 117.451 120.300 -0.016 0.000 2.532 366 Y HA 0.172 4.723 4.550 0.001 0.000 0.282 366 Y C 0.374 176.249 175.900 -0.042 0.000 1.013 366 Y CA -0.245 57.842 58.100 -0.022 0.000 1.159 366 Y CB 0.815 39.254 38.460 -0.036 0.000 1.393 366 Y HN 0.321 nan 8.280 nan 0.000 0.580 367 D N 0.990 121.442 120.400 0.086 0.000 2.809 367 D HA -0.128 4.512 4.640 0.000 0.000 0.234 367 D C -0.980 175.309 176.300 -0.018 0.000 1.111 367 D CA 0.313 54.331 54.000 0.029 0.000 0.726 367 D CB -1.086 39.732 40.800 0.029 0.000 1.089 367 D HN 0.018 nan 8.370 nan 0.000 0.436 368 V N 0.585 120.452 119.914 -0.078 0.000 2.649 368 V HA 0.506 4.626 4.120 0.000 0.000 0.292 368 V C 1.185 177.161 176.094 -0.197 0.000 1.055 368 V CA -0.277 61.875 62.300 -0.247 0.000 1.023 368 V CB 1.807 33.317 31.823 -0.523 0.000 0.992 368 V HN 0.265 nan 8.190 nan 0.000 0.480 369 S N 2.544 118.153 115.700 -0.151 0.000 2.651 369 S HA 0.652 5.122 4.470 0.000 0.000 0.291 369 S C -0.618 173.971 174.600 -0.017 0.000 1.141 369 S CA -0.342 57.846 58.200 -0.021 0.000 1.027 369 S CB 1.061 64.286 63.200 0.043 0.000 1.043 369 S HN 0.461 nan 8.310 nan 0.000 0.530 370 F N 1.593 121.610 119.950 0.111 0.000 2.404 370 F HA 0.326 4.853 4.527 0.000 0.000 0.345 370 F C 0.944 176.829 175.800 0.142 0.000 1.110 370 F CA -0.063 58.031 58.000 0.156 0.000 1.130 370 F CB 1.232 40.333 39.000 0.168 0.000 1.129 370 F HN 0.403 nan 8.300 nan 0.000 0.500 371 S N 5.994 121.958 115.700 0.441 0.000 2.505 371 S HA 0.415 4.886 4.470 0.000 0.000 0.280 371 S C -0.474 174.328 174.600 0.337 0.000 1.197 371 S CA -0.726 57.678 58.200 0.339 0.000 1.138 371 S CB -0.196 63.218 63.200 0.356 0.000 1.010 371 S HN 0.508 nan 8.310 nan 0.000 0.480 372 L N 4.680 126.073 121.223 0.284 0.000 2.565 372 L HA 0.253 4.593 4.340 0.000 0.000 0.275 372 L C 1.395 178.349 176.870 0.139 0.000 1.137 372 L CA -0.420 54.530 54.840 0.183 0.000 0.915 372 L CB -0.190 41.912 42.059 0.072 0.000 1.232 372 L HN 0.642 nan 8.230 nan 0.000 0.473 373 G N 2.106 110.939 108.800 0.054 0.000 2.503 373 G HA2 0.257 4.218 3.960 0.000 0.000 0.257 373 G HA3 0.257 4.218 3.960 0.000 0.000 0.257 373 G C -0.282 174.732 174.900 0.191 0.000 1.214 373 G CA -0.537 44.573 45.100 0.018 0.000 0.839 373 G HN 0.752 nan 8.290 nan 0.000 0.559 374 D N 0.669 121.211 120.400 0.238 0.000 2.540 374 D HA 0.205 4.845 4.640 0.000 0.000 0.251 374 D C 1.292 177.735 176.300 0.238 0.000 1.159 374 D CA -0.497 53.633 54.000 0.216 0.000 0.974 374 D CB 0.585 41.477 40.800 0.153 0.000 0.996 374 D HN 0.394 nan 8.370 nan 0.000 0.512 375 G N 0.775 109.743 108.800 0.281 0.000 2.501 375 G HA2 -0.167 3.794 3.960 0.000 0.000 0.220 375 G HA3 -0.167 3.794 3.960 0.000 0.000 0.220 375 G C 0.988 175.928 174.900 0.067 0.000 1.114 375 G CA 0.174 45.327 45.100 0.087 0.000 0.757 375 G HN 0.513 nan 8.290 nan 0.000 0.559 376 L N 1.119 122.396 121.223 0.091 0.000 2.912 376 L HA 0.258 4.598 4.340 0.000 0.000 0.240 376 L C 0.965 177.867 176.870 0.054 0.000 1.262 376 L CA -0.584 54.291 54.840 0.057 0.000 1.058 376 L CB -0.212 41.870 42.059 0.038 0.000 1.383 376 L HN 0.289 nan 8.230 nan 0.000 0.512 377 R N 0.128 120.673 120.500 0.074 0.000 2.594 377 R HA 0.347 4.687 4.340 0.000 0.000 0.272 377 R C -2.583 173.754 176.300 0.060 0.000 1.074 377 R CA -1.582 54.565 56.100 0.079 0.000 1.105 377 R CB -0.560 29.798 30.300 0.096 0.000 1.008 377 R HN -0.137 nan 8.270 nan 0.000 0.472 378 P HA 0.097 nan 4.420 nan 0.000 0.271 378 P C 0.012 177.323 177.300 0.019 0.000 1.226 378 P CA -0.073 63.043 63.100 0.025 0.000 0.765 378 P CB 1.255 32.977 31.700 0.037 0.000 0.835 379 G N 1.226 109.942 108.800 -0.140 0.000 3.393 379 G HA2 0.305 4.265 3.960 0.000 0.000 0.255 379 G HA3 0.305 4.265 3.960 0.000 0.000 0.255 379 G C -0.216 174.201 174.900 -0.804 0.000 1.097 379 G CA -0.031 44.814 45.100 -0.424 0.000 0.780 379 G HN 0.597 nan 8.290 nan 0.000 0.540 380 S N -1.861 113.563 115.700 -0.460 0.000 2.537 380 S HA 0.376 4.846 4.470 0.000 0.000 0.271 380 S C 0.882 175.456 174.600 -0.044 0.000 1.148 380 S CA 0.431 58.470 58.200 -0.268 0.000 0.868 380 S CB 1.179 64.280 63.200 -0.165 0.000 1.115 380 S HN 0.344 nan 8.310 nan 0.000 0.461 381 T N -0.318 114.272 114.554 0.060 0.000 2.849 381 T HA -0.063 4.288 4.350 0.000 0.000 0.270 381 T C 1.992 176.714 174.700 0.036 0.000 1.066 381 T CA 1.433 63.585 62.100 0.086 0.000 1.130 381 T CB -0.837 68.097 68.868 0.109 0.000 0.864 381 T HN 1.187 nan 8.240 nan 0.000 0.481 382 A N 2.088 124.914 122.820 0.010 0.000 1.978 382 A HA -0.089 4.232 4.320 0.000 0.000 0.220 382 A C 2.016 179.584 177.584 -0.027 0.000 1.170 382 A CA 1.687 53.722 52.037 -0.004 0.000 0.636 382 A CB -0.553 18.439 19.000 -0.014 0.000 0.810 382 A HN 0.548 nan 8.150 nan 0.000 0.448 383 D N -0.247 120.130 120.400 -0.039 0.000 2.339 383 D HA 0.327 4.967 4.640 0.000 0.000 0.217 383 D C 0.765 177.021 176.300 -0.074 0.000 1.050 383 D CA 0.668 54.633 54.000 -0.058 0.000 0.856 383 D CB -0.179 40.585 40.800 -0.060 0.000 0.922 383 D HN 0.435 nan 8.370 nan 0.000 0.518 384 A N 0.800 123.587 122.820 -0.056 0.000 2.498 384 A HA 0.080 4.400 4.320 0.000 0.000 0.239 384 A C 0.939 178.410 177.584 -0.189 0.000 1.068 384 A CA -0.007 51.985 52.037 -0.075 0.000 0.766 384 A CB -0.177 18.805 19.000 -0.030 0.000 1.003 384 A HN 0.390 nan 8.150 nan 0.000 0.497 385 N N -0.432 118.089 118.700 -0.299 0.000 2.708 385 N HA -0.209 4.531 4.740 0.000 0.000 0.251 385 N C -0.419 174.594 175.510 -0.829 0.000 1.123 385 N CA 0.982 53.592 53.050 -0.735 0.000 0.739 385 N CB -0.892 37.318 38.487 -0.461 0.000 1.113 385 N HN 0.982 nan 8.380 nan 0.000 0.561 386 D N 0.458 120.561 120.400 -0.494 0.000 2.398 386 D HA 0.072 4.712 4.640 0.000 0.000 0.247 386 D C 1.029 177.123 176.300 -0.343 0.000 1.227 386 D CA -0.223 53.572 54.000 -0.342 0.000 0.980 386 D CB 0.479 41.166 40.800 -0.188 0.000 1.106 386 D HN 0.147 nan 8.370 nan 0.000 0.493 387 E N -0.138 119.945 120.200 -0.196 0.000 2.097 387 E HA -0.293 4.058 4.350 0.000 0.000 0.196 387 E C 1.917 178.431 176.600 -0.144 0.000 1.000 387 E CA 1.640 57.965 56.400 -0.124 0.000 0.804 387 E CB -0.254 29.399 29.700 -0.078 0.000 0.740 387 E HN 0.577 nan 8.360 nan 0.000 0.454 388 A N 0.887 123.617 122.820 -0.150 0.000 1.877 388 A HA -0.262 4.058 4.320 0.000 0.000 0.216 388 A C 2.140 179.611 177.584 -0.187 0.000 1.186 388 A CA 1.758 53.687 52.037 -0.179 0.000 0.620 388 A CB -0.683 18.263 19.000 -0.090 0.000 0.822 388 A HN 0.413 nan 8.150 nan 0.000 0.443 389 Q N -1.854 117.886 119.800 -0.100 0.000 2.124 389 Q HA -0.160 4.181 4.340 0.000 0.000 0.202 389 Q C 1.547 177.645 176.000 0.164 0.000 0.977 389 Q CA 1.490 57.300 55.803 0.012 0.000 0.850 389 Q CB -0.179 28.573 28.738 0.022 0.000 0.901 389 Q HN 0.564 nan 8.270 nan 0.000 0.429 390 F N 0.122 119.989 119.950 -0.139 0.000 2.456 390 F HA 0.054 4.581 4.527 0.001 0.000 0.298 390 F C 2.461 178.121 175.800 -0.232 0.000 1.104 390 F CA 0.490 58.411 58.000 -0.132 0.000 1.435 390 F CB -0.346 38.598 39.000 -0.092 0.000 1.078 390 F HN 0.037 nan 8.300 nan 0.000 0.546 391 S N -0.566 115.012 115.700 -0.204 0.000 2.371 391 S HA -0.167 4.304 4.470 0.000 0.000 0.224 391 S C 2.014 176.230 174.600 -0.640 0.000 1.029 391 S CA 0.965 58.839 58.200 -0.542 0.000 0.978 391 S CB -0.202 62.394 63.200 -1.008 0.000 0.833 391 S HN 0.444 nan 8.310 nan 0.000 0.466 392 E N 0.655 120.522 120.200 -0.555 0.000 2.150 392 E HA -0.134 4.216 4.350 0.000 0.000 0.193 392 E C 2.021 178.596 176.600 -0.041 0.000 0.985 392 E CA 0.671 56.961 56.400 -0.183 0.000 0.814 392 E CB -0.091 29.583 29.700 -0.043 0.000 0.752 392 E HN 0.268 nan 8.360 nan 0.000 0.466 393 L N 1.411 122.608 121.223 -0.042 0.000 2.017 393 L HA -0.134 4.206 4.340 0.000 0.000 0.208 393 L C 2.295 179.120 176.870 -0.075 0.000 1.073 393 L CA 1.693 56.519 54.840 -0.023 0.000 0.745 393 L CB -0.318 41.722 42.059 -0.033 0.000 0.894 393 L HN 0.013 nan 8.230 nan 0.000 0.432 394 R N -1.603 118.813 120.500 -0.140 0.000 2.120 394 R HA -0.119 4.221 4.340 0.000 0.000 0.234 394 R C 2.012 178.268 176.300 -0.073 0.000 1.123 394 R CA 1.720 57.711 56.100 -0.181 0.000 0.975 394 R CB -0.609 29.517 30.300 -0.289 0.000 0.866 394 R HN 0.386 nan 8.270 nan 0.000 0.446 395 T N 1.328 115.878 114.554 -0.006 0.000 2.904 395 T HA 0.008 4.358 4.350 0.000 0.000 0.267 395 T C 1.824 176.524 174.700 -0.001 0.000 1.059 395 T CA 0.728 62.865 62.100 0.062 0.000 1.137 395 T CB 0.003 68.989 68.868 0.197 0.000 0.879 395 T HN 0.119 nan 8.240 nan 0.000 0.467 396 L N 0.673 121.887 121.223 -0.015 0.000 2.083 396 L HA 0.006 4.346 4.340 0.000 0.000 0.209 396 L C 2.974 179.784 176.870 -0.102 0.000 1.083 396 L CA 1.255 56.060 54.840 -0.058 0.000 0.752 396 L CB -0.960 41.098 42.059 -0.001 0.000 0.899 396 L HN 0.334 nan 8.230 nan 0.000 0.433 397 G N -0.128 108.628 108.800 -0.074 0.000 2.446 397 G HA2 -0.262 3.699 3.960 0.000 0.000 0.217 397 G HA3 -0.262 3.699 3.960 0.000 0.000 0.217 397 G C 1.406 176.307 174.900 0.002 0.000 1.168 397 G CA 0.772 45.841 45.100 -0.051 0.000 0.771 397 G HN 0.411 nan 8.290 nan 0.000 0.551 398 E N 0.041 120.226 120.200 -0.026 0.000 2.051 398 E HA -0.021 4.330 4.350 0.000 0.000 0.192 398 E C 2.578 179.072 176.600 -0.177 0.000 0.991 398 E CA 0.537 56.906 56.400 -0.052 0.000 0.799 398 E CB -0.235 29.446 29.700 -0.031 0.000 0.748 398 E HN 0.348 nan 8.360 nan 0.000 0.449 399 L N 0.891 121.951 121.223 -0.273 0.000 2.079 399 L HA -0.208 4.132 4.340 0.000 0.000 0.210 399 L C 2.488 179.117 176.870 -0.401 0.000 1.081 399 L CA 1.223 55.747 54.840 -0.528 0.000 0.752 399 L CB -0.651 40.966 42.059 -0.736 0.000 0.896 399 L HN 0.248 nan 8.230 nan 0.000 0.433 400 T N -0.570 113.759 114.554 -0.376 0.000 2.652 400 T HA -0.215 4.135 4.350 0.000 0.000 0.267 400 T C 1.919 176.194 174.700 -0.710 0.000 1.039 400 T CA 1.172 62.927 62.100 -0.575 0.000 1.153 400 T CB -0.125 68.365 68.868 -0.630 0.000 0.863 400 T HN 0.235 nan 8.240 nan 0.000 0.428 401 K N 0.621 120.715 120.400 -0.509 0.000 2.074 401 K HA -0.098 4.222 4.320 0.000 0.000 0.209 401 K C 2.371 178.931 176.600 -0.067 0.000 1.048 401 K CA 1.110 57.225 56.287 -0.287 0.000 0.926 401 K CB -0.823 31.543 32.500 -0.225 0.000 0.713 401 K HN 0.232 nan 8.250 nan 0.000 0.444 402 V N 1.371 121.255 119.914 -0.049 0.000 2.343 402 V HA -0.261 3.859 4.120 0.000 0.000 0.247 402 V C 2.486 178.742 176.094 0.269 0.000 1.051 402 V CA 1.993 64.363 62.300 0.116 0.000 1.036 402 V CB -0.762 31.136 31.823 0.125 0.000 0.654 402 V HN 0.347 nan 8.190 nan 0.000 0.451 403 A N -0.788 122.165 122.820 0.221 0.000 1.902 403 A HA -0.225 4.095 4.320 0.000 0.000 0.217 403 A C 1.961 179.758 177.584 0.355 0.000 1.181 403 A CA 1.861 54.062 52.037 0.275 0.000 0.623 403 A CB -0.698 18.370 19.000 0.113 0.000 0.818 403 A HN 0.642 nan 8.150 nan 0.000 0.443 404 W N 0.534 121.922 121.300 0.147 0.000 2.358 404 W HA -0.072 4.589 4.660 0.001 0.000 0.303 404 W C 2.116 178.675 176.519 0.067 0.000 1.208 404 W CA 1.205 58.606 57.345 0.093 0.000 1.274 404 W CB -0.722 28.764 29.460 0.043 0.000 1.138 404 W HN 0.272 nan 8.180 nan 0.000 0.515 405 K N -0.547 120.015 120.400 0.270 0.000 2.113 405 K HA -0.177 4.143 4.320 0.000 0.000 0.208 405 K C 1.478 178.086 176.600 0.014 0.000 1.047 405 K CA 1.249 57.591 56.287 0.091 0.000 0.928 405 K CB -0.854 31.649 32.500 0.006 0.000 0.716 405 K HN 0.353 nan 8.250 nan 0.000 0.446 406 H N -0.371 118.779 119.070 0.133 0.000 2.556 406 H HA 0.027 4.584 4.556 0.001 0.000 0.268 406 H C 0.705 176.093 175.328 0.100 0.000 0.996 406 H CA 0.866 56.975 56.048 0.102 0.000 1.157 406 H CB 0.200 30.024 29.762 0.103 0.000 1.355 406 H HN 0.412 nan 8.280 nan 0.000 0.597 407 G N 1.210 110.141 108.800 0.219 0.000 2.289 407 G HA2 -0.236 3.724 3.960 0.000 0.000 0.280 407 G HA3 -0.236 3.724 3.960 0.000 0.000 0.280 407 G C -0.247 174.762 174.900 0.182 0.000 1.089 407 G CA 0.353 45.545 45.100 0.154 0.000 0.939 407 G HN 0.222 nan 8.290 nan 0.000 0.499 408 V N 0.502 120.592 119.914 0.293 0.000 2.555 408 V HA 0.435 4.555 4.120 0.000 0.000 0.302 408 V C 0.584 176.915 176.094 0.395 0.000 1.038 408 V CA -0.909 61.567 62.300 0.293 0.000 0.887 408 V CB 1.901 33.918 31.823 0.324 0.000 0.991 408 V HN 0.518 nan 8.190 nan 0.000 0.434 409 Q N 2.286 122.262 119.800 0.294 0.000 2.332 409 Q HA 0.570 4.911 4.340 0.000 0.000 0.263 409 Q C -0.731 175.499 176.000 0.385 0.000 0.979 409 Q CA -0.143 55.849 55.803 0.315 0.000 0.885 409 Q CB 1.737 30.579 28.738 0.175 0.000 1.218 409 Q HN 0.527 nan 8.270 nan 0.000 0.405 413 E N 2.926 123.259 120.200 0.223 0.000 2.301 413 E HA 0.671 5.021 4.350 0.000 0.000 0.275 413 E C 0.205 176.798 176.600 -0.012 0.000 1.030 413 E CA -0.429 55.986 56.400 0.026 0.000 0.852 413 E CB 2.422 32.139 29.700 0.029 0.000 1.060 413 E HN 0.805 nan 8.360 nan 0.000 0.401 414 G N 2.105 110.708 108.800 -0.327 0.000 3.176 414 G HA2 0.478 4.438 3.960 0.000 0.000 0.272 414 G HA3 0.478 4.438 3.960 0.000 0.000 0.272 414 G C -2.754 172.076 174.900 -0.117 0.000 1.349 414 G CA -1.320 43.653 45.100 -0.213 0.000 0.953 414 G HN 0.251 nan 8.290 nan 0.000 0.559 415 P HA 0.421 nan 4.420 nan 0.000 0.269 415 P C 0.581 177.876 177.300 -0.010 0.000 1.217 415 P CA 1.389 64.516 63.100 0.045 0.000 0.783 415 P CB 0.770 32.529 31.700 0.098 0.000 0.898 416 G N -0.059 108.759 108.800 0.029 0.000 2.422 416 G HA2 -0.064 3.897 3.960 0.000 0.000 0.607 416 G HA3 -0.064 3.897 3.960 0.000 0.000 0.607 416 G C -1.526 173.452 174.900 0.130 0.000 1.270 416 G CA -0.852 44.329 45.100 0.136 0.000 0.992 416 G HN 0.655 nan 8.290 nan 0.000 0.499 417 H N -0.546 118.557 119.070 0.055 0.000 2.519 417 H HA 0.550 5.107 4.556 0.000 0.000 0.316 417 H C -0.622 174.731 175.328 0.042 0.000 1.065 417 H CA -0.352 55.732 56.048 0.059 0.000 1.264 417 H CB 1.648 31.449 29.762 0.065 0.000 1.413 417 H HN 0.430 nan 8.280 nan 0.000 0.465 418 V N 2.299 122.290 119.914 0.128 0.000 2.711 418 V HA 0.325 4.445 4.120 0.000 0.000 0.304 418 V C 0.303 176.439 176.094 0.071 0.000 1.097 418 V CA -0.969 61.377 62.300 0.078 0.000 0.906 418 V CB 1.465 33.328 31.823 0.066 0.000 1.015 418 V HN 0.946 nan 8.190 nan 0.000 0.427 422 K N 1.094 121.235 120.400 -0.432 0.000 2.374 422 K HA 0.324 4.644 4.320 0.000 0.000 0.196 422 K C 0.927 177.492 176.600 -0.059 0.000 1.023 422 K CA 0.309 56.423 56.287 -0.288 0.000 1.103 422 K CB 0.603 32.893 32.500 -0.349 0.000 0.848 422 K HN 0.370 nan 8.250 nan 0.000 0.528 423 I N 0.701 121.288 120.570 0.028 0.000 2.333 423 I HA -0.228 3.942 4.170 0.000 0.000 0.246 423 I C 2.281 178.478 176.117 0.133 0.000 1.106 423 I CA 1.001 62.385 61.300 0.139 0.000 1.411 423 I CB -0.006 38.129 38.000 0.225 0.000 1.082 423 I HN 0.014 nan 8.210 nan 0.000 0.420 424 K N 1.707 122.094 120.400 -0.022 0.000 2.032 424 K HA -0.141 4.179 4.320 0.000 0.000 0.209 424 K C 2.100 178.553 176.600 -0.244 0.000 1.048 424 K CA 1.716 57.749 56.287 -0.423 0.000 0.927 424 K CB -0.416 31.656 32.500 -0.713 0.000 0.712 424 K HN 0.262 nan 8.250 nan 0.000 0.441 425 A N 0.661 123.405 122.820 -0.127 0.000 1.917 425 A HA -0.234 4.087 4.320 0.000 0.000 0.219 425 A C 1.374 178.952 177.584 -0.010 0.000 1.182 425 A CA 1.696 53.699 52.037 -0.056 0.000 0.633 425 A CB -1.036 17.975 19.000 0.018 0.000 0.819 425 A HN 0.598 nan 8.150 nan 0.000 0.448 429 E N 1.128 121.103 120.200 -0.374 0.000 2.077 429 E HA -0.170 4.180 4.350 0.000 0.000 0.193 429 E C 1.798 178.080 176.600 -0.530 0.000 0.989 429 E CA 0.973 57.056 56.400 -0.528 0.000 0.800 429 E CB 0.160 29.426 29.700 -0.723 0.000 0.746 429 E HN 0.265 nan 8.360 nan 0.000 0.452 430 Q N 0.808 120.310 119.800 -0.496 0.000 2.079 430 Q HA -0.102 4.238 4.340 0.000 0.000 0.200 430 Q C 2.453 178.182 176.000 -0.451 0.000 0.974 430 Q CA 0.820 56.282 55.803 -0.569 0.000 0.840 430 Q CB -0.187 27.908 28.738 -1.071 0.000 0.898 430 Q HN 0.303 nan 8.270 nan 0.000 0.430 431 L N 0.570 121.566 121.223 -0.378 0.000 2.079 431 L HA -0.191 4.149 4.340 0.000 0.000 0.210 431 L C 2.726 179.432 176.870 -0.274 0.000 1.081 431 L CA 1.308 55.995 54.840 -0.255 0.000 0.752 431 L CB -0.386 41.560 42.059 -0.188 0.000 0.896 431 L HN 0.157 nan 8.230 nan 0.000 0.433 432 K N -0.732 119.435 120.400 -0.388 0.000 1.980 432 K HA -0.118 4.202 4.320 0.000 0.000 0.208 432 K C 2.135 178.435 176.600 -0.499 0.000 1.043 432 K CA 1.062 57.078 56.287 -0.453 0.000 0.938 432 K CB 0.016 32.133 32.500 -0.637 0.000 0.724 432 K HN 0.320 nan 8.250 nan 0.000 0.438 433 H N -1.185 117.663 119.070 -0.369 0.000 2.548 433 H HA 0.055 4.612 4.556 0.000 0.000 0.268 433 H C 1.254 176.229 175.328 -0.589 0.000 0.975 433 H CA 0.503 56.293 56.048 -0.430 0.000 1.195 433 H CB 0.040 29.614 29.762 -0.313 0.000 1.397 433 H HN 0.222 nan 8.280 nan 0.000 0.572 434 C N 0.694 119.738 119.300 -0.427 0.000 3.000 434 C HA 0.112 4.572 4.460 0.000 0.000 0.286 434 C C 0.468 175.362 174.990 -0.160 0.000 1.343 434 C CA -0.321 58.517 59.018 -0.299 0.000 1.742 434 C CB -0.884 26.753 27.740 -0.171 0.000 2.200 434 C HN 0.662 nan 8.230 nan 0.000 0.621 435 H N 0.821 119.891 119.070 -0.000 0.000 2.820 435 H HA -0.168 4.389 4.556 0.001 0.000 0.295 435 H C 0.713 176.151 175.328 0.184 0.000 1.187 435 H CA 1.294 57.408 56.048 0.110 0.000 1.144 435 H CB -2.041 27.841 29.762 0.201 0.000 1.354 435 H HN 0.735 nan 8.280 nan 0.000 0.395 436 E N -3.347 116.928 120.200 0.124 0.000 3.413 436 E HA -0.172 4.178 4.350 0.000 0.000 0.300 436 E C 0.608 177.328 176.600 0.200 0.000 0.891 436 E CA 0.598 57.069 56.400 0.119 0.000 1.050 436 E CB -1.155 28.615 29.700 0.117 0.000 1.534 436 E HN 0.691 nan 8.360 nan 0.000 0.436 437 A N 1.193 124.172 122.820 0.265 0.000 2.466 437 A HA 0.359 4.680 4.320 0.000 0.000 0.238 437 A C -2.118 175.609 177.584 0.238 0.000 1.074 437 A CA -0.666 51.562 52.037 0.319 0.000 0.774 437 A CB 0.016 19.201 19.000 0.308 0.000 1.015 437 A HN -0.122 nan 8.150 nan 0.000 0.498 438 P HA 0.124 nan 4.420 nan 0.000 0.265 438 P C -0.812 176.693 177.300 0.343 0.000 1.193 438 P CA 0.356 63.608 63.100 0.254 0.000 0.765 438 P CB 0.134 31.955 31.700 0.201 0.000 0.823 439 F N 4.409 124.446 119.950 0.144 0.000 2.421 439 F HA 0.409 4.936 4.527 0.000 0.000 0.337 439 F C -0.564 175.372 175.800 0.228 0.000 1.105 439 F CA -1.044 57.050 58.000 0.156 0.000 1.049 439 F CB 0.663 39.734 39.000 0.118 0.000 1.139 439 F HN 0.230 nan 8.300 nan 0.000 0.479 440 Y N 5.393 125.572 120.300 -0.201 0.000 2.681 440 Y HA 0.344 4.895 4.550 0.001 0.000 0.347 440 Y C -0.532 175.181 175.900 -0.311 0.000 1.029 440 Y CA -1.249 56.745 58.100 -0.177 0.000 1.279 440 Y CB 0.291 38.711 38.460 -0.066 0.000 1.096 440 Y HN 0.629 nan 8.280 nan 0.000 0.580 441 T N 2.328 116.647 114.554 -0.391 0.000 2.943 441 T HA 0.569 4.920 4.350 0.000 0.000 0.284 441 T C -0.891 173.642 174.700 -0.279 0.000 1.015 441 T CA -0.885 60.956 62.100 -0.432 0.000 1.042 441 T CB 1.794 70.457 68.868 -0.341 0.000 1.055 441 T HN 0.593 nan 8.240 nan 0.000 0.500 442 L N 2.396 123.489 121.223 -0.216 0.000 2.301 442 L HA 0.656 4.996 4.340 0.000 0.000 0.278 442 L C 0.602 177.459 176.870 -0.021 0.000 1.022 442 L CA 1.250 56.023 54.840 -0.112 0.000 0.854 442 L CB -0.023 41.962 42.059 -0.123 0.000 1.226 442 L HN 1.354 nan 8.230 nan 0.000 0.429 443 G N 4.817 113.673 108.800 0.094 0.000 2.603 443 G HA2 -0.207 3.753 3.960 0.000 0.000 0.245 443 G HA3 -0.207 3.753 3.960 0.000 0.000 0.245 443 G C -2.761 172.178 174.900 0.067 0.000 1.195 443 G CA -0.366 44.797 45.100 0.106 0.000 0.953 443 G HN 0.530 nan 8.290 nan 0.000 0.566 444 P HA 0.420 nan 4.420 nan 0.000 0.271 444 P C 0.397 177.684 177.300 -0.021 0.000 1.216 444 P CA -0.471 62.634 63.100 0.008 0.000 0.771 444 P CB 0.508 32.232 31.700 0.041 0.000 0.864 445 L N 3.586 124.747 121.223 -0.104 0.000 2.559 445 L HA -0.005 4.335 4.340 0.000 0.000 0.274 445 L C 1.527 178.381 176.870 -0.026 0.000 1.205 445 L CA 1.295 56.054 54.840 -0.135 0.000 0.907 445 L CB -0.184 41.608 42.059 -0.447 0.000 1.153 445 L HN 0.533 nan 8.230 nan 0.000 0.490 446 T N -1.599 112.962 114.554 0.012 0.000 3.069 446 T HA 0.114 4.464 4.350 0.000 0.000 0.252 446 T C 0.628 175.371 174.700 0.072 0.000 1.053 446 T CA 0.000 62.130 62.100 0.050 0.000 0.964 446 T CB 0.238 69.131 68.868 0.041 0.000 1.005 446 T HN 0.645 nan 8.240 nan 0.000 0.532 447 T N -0.038 114.563 114.554 0.079 0.000 3.033 447 T HA 0.235 4.585 4.350 0.000 0.000 0.362 447 T C -1.395 173.383 174.700 0.131 0.000 1.723 447 T CA -0.605 61.553 62.100 0.097 0.000 1.110 447 T CB 1.265 70.172 68.868 0.065 0.000 1.515 447 T HN -0.051 nan 8.240 nan 0.000 0.484 448 D N 2.593 123.079 120.400 0.143 0.000 2.349 448 D HA 0.153 4.793 4.640 0.000 0.000 0.214 448 D C 1.653 178.025 176.300 0.119 0.000 1.063 448 D CA 0.234 54.337 54.000 0.171 0.000 0.847 448 D CB 0.333 41.216 40.800 0.138 0.000 0.933 448 D HN 0.751 nan 8.370 nan 0.000 0.513 449 I N -2.440 118.184 120.570 0.090 0.000 3.806 449 I HA 0.397 4.567 4.170 0.000 0.000 0.321 449 I C 0.540 176.702 176.117 0.076 0.000 1.315 449 I CA -0.227 61.113 61.300 0.067 0.000 1.148 449 I CB 0.260 38.284 38.000 0.039 0.000 1.028 449 I HN -0.224 nan 8.210 nan 0.000 0.415 450 A N 1.752 124.643 122.820 0.118 0.000 3.308 450 A HA 0.583 4.903 4.320 0.000 0.000 0.275 450 A C -2.721 175.024 177.584 0.268 0.000 0.950 450 A CA -1.120 51.012 52.037 0.160 0.000 0.987 450 A CB -0.337 18.725 19.000 0.104 0.000 1.146 450 A HN 0.117 nan 8.150 nan 0.000 0.488 451 P HA 0.286 nan 4.420 nan 0.000 0.261 451 P C 1.167 178.599 177.300 0.221 0.000 1.183 451 P CA 2.249 65.480 63.100 0.218 0.000 0.761 451 P CB 0.726 32.522 31.700 0.160 0.000 0.785 452 G N 2.039 110.905 108.800 0.110 0.000 2.179 452 G HA2 -0.270 3.690 3.960 0.000 0.000 0.220 452 G HA3 -0.270 3.690 3.960 0.000 0.000 0.220 452 G C 0.161 174.836 174.900 -0.375 0.000 0.990 452 G CA -0.302 44.721 45.100 -0.128 0.000 0.646 452 G HN 0.518 nan 8.290 nan 0.000 0.517 453 Y N 0.241 120.628 120.300 0.146 0.000 2.830 453 Y HA 0.300 4.850 4.550 0.000 0.000 0.255 453 Y C 1.241 177.251 175.900 0.183 0.000 1.130 453 Y CA -0.284 57.945 58.100 0.216 0.000 1.217 453 Y CB 0.717 39.239 38.460 0.103 0.000 1.296 453 Y HN 0.111 nan 8.280 nan 0.000 0.571 454 D N 0.129 120.690 120.400 0.268 0.000 2.348 454 D HA -0.133 4.507 4.640 0.000 0.000 0.216 454 D C 2.023 178.406 176.300 0.139 0.000 0.970 454 D CA 1.096 55.182 54.000 0.144 0.000 0.889 454 D CB -0.020 40.807 40.800 0.045 0.000 0.912 454 D HN 0.600 nan 8.370 nan 0.000 0.524 455 H N 0.182 119.269 119.070 0.027 0.000 2.457 455 H HA 0.002 4.559 4.556 0.000 0.000 0.294 455 H C 2.100 177.470 175.328 0.069 0.000 1.064 455 H CA 0.542 56.635 56.048 0.075 0.000 1.330 455 H CB -0.569 29.220 29.762 0.045 0.000 1.395 455 H HN 0.188 nan 8.280 nan 0.000 0.541 456 I N 1.808 122.077 120.570 -0.501 0.000 2.277 456 I HA -0.175 3.996 4.170 0.000 0.000 0.243 456 I C 2.685 178.719 176.117 -0.138 0.000 1.094 456 I CA 1.533 62.616 61.300 -0.362 0.000 1.393 456 I CB -0.471 37.343 38.000 -0.310 0.000 1.078 456 I HN 0.347 nan 8.210 nan 0.000 0.417 457 T N -1.165 113.358 114.554 -0.053 0.000 2.833 457 T HA -0.150 4.200 4.350 0.000 0.000 0.269 457 T C 1.947 176.629 174.700 -0.029 0.000 1.054 457 T CA 1.529 63.618 62.100 -0.019 0.000 1.135 457 T CB -0.617 68.266 68.868 0.025 0.000 0.869 457 T HN 0.441 nan 8.240 nan 0.000 0.466 458 S N 1.599 117.289 115.700 -0.017 0.000 2.470 458 S HA 0.380 4.851 4.470 0.000 0.000 0.225 458 S C 2.383 176.941 174.600 -0.069 0.000 1.006 458 S CA 0.388 58.593 58.200 0.009 0.000 0.934 458 S CB -0.585 62.684 63.200 0.115 0.000 0.778 458 S HN 0.686 nan 8.310 nan 0.000 0.517 459 A N 1.982 124.697 122.820 -0.175 0.000 2.014 459 A HA 0.205 4.525 4.320 0.000 0.000 0.218 459 A C 2.087 179.549 177.584 -0.204 0.000 1.163 459 A CA 0.986 52.821 52.037 -0.336 0.000 0.652 459 A CB -0.713 18.093 19.000 -0.324 0.000 0.808 459 A HN 0.589 nan 8.150 nan 0.000 0.449 460 I N -0.397 120.099 120.570 -0.124 0.000 2.142 460 I HA -0.189 3.981 4.170 0.000 0.000 0.240 460 I C 2.753 178.833 176.117 -0.062 0.000 1.078 460 I CA 1.300 62.553 61.300 -0.079 0.000 1.343 460 I CB -0.843 37.131 38.000 -0.043 0.000 1.046 460 I HN 0.376 nan 8.210 nan 0.000 0.405 461 G N 0.489 109.264 108.800 -0.042 0.000 2.418 461 G HA2 -0.205 3.756 3.960 0.000 0.000 0.217 461 G HA3 -0.205 3.756 3.960 0.000 0.000 0.217 461 G C 1.871 176.752 174.900 -0.033 0.000 1.158 461 G CA 0.849 45.939 45.100 -0.017 0.000 0.771 461 G HN 0.490 nan 8.290 nan 0.000 0.545 462 A N 1.075 123.863 122.820 -0.053 0.000 1.902 462 A HA 0.467 4.787 4.320 0.000 0.000 0.217 462 A C 2.054 179.600 177.584 -0.063 0.000 1.181 462 A CA 1.555 53.568 52.037 -0.039 0.000 0.623 462 A CB -0.851 18.094 19.000 -0.093 0.000 0.818 462 A HN 0.935 nan 8.150 nan 0.000 0.443 466 G N 0.899 109.731 108.800 0.053 0.000 2.408 466 G HA2 -0.292 3.668 3.960 0.000 0.000 0.217 466 G HA3 -0.292 3.668 3.960 0.000 0.000 0.217 466 G C 1.131 176.146 174.900 0.193 0.000 1.150 466 G CA 1.014 46.188 45.100 0.124 0.000 0.776 466 G HN 0.530 nan 8.290 nan 0.000 0.542 467 W N 1.433 122.674 121.300 -0.099 0.000 2.358 467 W HA 0.069 4.729 4.660 0.000 0.000 0.303 467 W C 2.126 178.711 176.519 0.110 0.000 1.208 467 W CA 0.731 58.059 57.345 -0.029 0.000 1.274 467 W CB -0.839 28.528 29.460 -0.155 0.000 1.138 467 W HN 0.232 nan 8.180 nan 0.000 0.515 468 F N -0.540 119.358 119.950 -0.087 0.000 2.293 468 F HA 0.067 4.594 4.527 0.000 0.000 0.300 468 F C 2.175 177.894 175.800 -0.136 0.000 1.086 468 F CA 0.867 58.621 58.000 -0.411 0.000 1.375 468 F CB -0.356 38.404 39.000 -0.400 0.000 1.045 468 F HN 0.138 nan 8.300 nan 0.000 0.516 469 G N -0.484 108.442 108.800 0.210 0.000 3.290 469 G HA2 -0.140 3.820 3.960 0.000 0.000 0.220 469 G HA3 -0.140 3.820 3.960 0.000 0.000 0.220 469 G C -0.006 175.030 174.900 0.226 0.000 0.940 469 G CA -0.547 44.671 45.100 0.196 0.000 0.884 469 G HN 0.043 nan 8.290 nan 0.000 0.649 470 T N 1.977 116.683 114.554 0.253 0.000 2.916 470 T HA 0.560 4.911 4.350 0.000 0.000 0.303 470 T C 0.947 175.785 174.700 0.229 0.000 1.025 470 T CA 0.915 63.184 62.100 0.282 0.000 1.142 470 T CB 1.329 70.337 68.868 0.233 0.000 0.947 470 T HN 0.959 nan 8.240 nan 0.000 0.544 474 C N 4.077 123.489 119.300 0.187 0.000 2.629 474 C HA 0.330 4.790 4.460 0.000 0.000 0.410 474 C C 0.642 175.545 174.990 -0.144 0.000 1.339 474 C CA -0.321 58.763 59.018 0.110 0.000 1.810 474 C CB -0.612 27.139 27.740 0.019 0.000 2.549 474 C HN 0.712 nan 8.230 nan 0.000 0.589 475 Y N 4.641 124.642 120.300 -0.497 0.000 2.296 475 Y HA 0.656 5.207 4.550 0.001 0.000 0.343 475 Y C -0.491 175.032 175.900 -0.627 0.000 1.292 475 Y CA -1.173 56.253 58.100 -1.122 0.000 1.490 475 Y CB 0.457 38.527 38.460 -0.650 0.000 1.359 475 Y HN 0.393 nan 8.280 nan 0.000 0.599 476 V N 2.174 121.649 119.914 -0.731 0.000 2.577 476 V HA 0.243 4.364 4.120 0.000 0.000 0.303 476 V C -0.124 175.714 176.094 -0.427 0.000 1.042 476 V CA -0.573 61.465 62.300 -0.436 0.000 0.872 476 V CB 1.955 33.728 31.823 -0.084 0.000 0.998 476 V HN 1.036 nan 8.190 nan 0.000 0.423 477 T N 2.720 116.952 114.554 -0.536 0.000 2.902 477 T HA 0.411 4.762 4.350 0.000 0.000 0.280 477 T C -1.898 172.642 174.700 -0.266 0.000 0.992 477 T CA -1.937 59.924 62.100 -0.399 0.000 1.015 477 T CB 1.689 70.328 68.868 -0.383 0.000 1.044 477 T HN 0.377 nan 8.240 nan 0.000 0.520 478 P HA -0.067 nan 4.420 nan 0.000 0.217 478 P C 0.834 178.019 177.300 -0.192 0.000 1.148 478 P CA 1.193 64.081 63.100 -0.353 0.000 0.828 478 P CB 0.034 31.430 31.700 -0.507 0.000 0.783 479 K N -0.105 120.191 120.400 -0.174 0.000 2.627 479 K HA 0.044 4.364 4.320 0.000 0.000 0.212 479 K C 0.256 176.803 176.600 -0.089 0.000 1.041 479 K CA -0.049 56.172 56.287 -0.110 0.000 1.205 479 K CB -0.246 32.200 32.500 -0.091 0.000 0.936 479 K HN 0.174 nan 8.250 nan 0.000 0.489 480 E N 0.709 120.834 120.200 -0.125 0.000 2.324 480 E HA -0.029 4.321 4.350 0.000 0.000 0.271 480 E C -0.423 176.105 176.600 -0.120 0.000 1.028 480 E CA 0.572 56.859 56.400 -0.187 0.000 0.890 480 E CB 0.099 29.619 29.700 -0.300 0.000 1.004 480 E HN 0.308 nan 8.360 nan 0.000 0.431 481 H N 1.458 120.541 119.070 0.022 0.000 3.636 481 H HA -0.205 4.352 4.556 0.000 0.000 0.179 481 H C 0.481 175.822 175.328 0.021 0.000 0.968 481 H CA 0.904 56.974 56.048 0.036 0.000 1.220 481 H CB -1.014 28.784 29.762 0.061 0.000 1.023 481 H HN 0.448 nan 8.280 nan 0.000 0.366 482 L N -1.852 119.434 121.223 0.105 0.000 2.664 482 L HA 0.485 4.825 4.340 0.000 0.000 0.198 482 L C 1.382 178.267 176.870 0.026 0.000 1.057 482 L CA 0.620 55.495 54.840 0.058 0.000 0.871 482 L CB 1.055 43.137 42.059 0.038 0.000 1.364 482 L HN 0.254 nan 8.230 nan 0.000 0.483 483 G N -0.451 108.353 108.800 0.007 0.000 2.650 483 G HA2 0.499 4.459 3.960 0.000 0.000 0.310 483 G HA3 0.499 4.459 3.960 0.000 0.000 0.310 483 G C -1.824 173.069 174.900 -0.012 0.000 1.270 483 G CA -0.661 44.438 45.100 -0.003 0.000 0.810 483 G HN -0.123 nan 8.290 nan 0.000 0.493 484 L N 1.361 122.577 121.223 -0.012 0.000 2.307 484 L HA 0.423 4.763 4.340 0.000 0.000 0.282 484 L C -2.189 174.670 176.870 -0.018 0.000 1.051 484 L CA -1.601 53.234 54.840 -0.009 0.000 0.804 484 L CB 1.752 43.810 42.059 -0.002 0.000 1.197 484 L HN 0.213 nan 8.230 nan 0.000 0.431 485 P HA 0.121 nan 4.420 nan 0.000 0.276 485 P C -1.136 176.165 177.300 0.002 0.000 1.235 485 P CA -0.475 62.615 63.100 -0.016 0.000 0.772 485 P CB 0.562 32.261 31.700 -0.001 0.000 0.871 486 D N 1.980 122.372 120.400 -0.014 0.000 2.478 486 D HA 0.079 4.720 4.640 0.000 0.000 0.269 486 D C 1.241 177.541 176.300 -0.000 0.000 1.232 486 D CA -0.646 53.340 54.000 -0.022 0.000 1.059 486 D CB 0.591 41.366 40.800 -0.041 0.000 1.104 486 D HN 0.331 nan 8.370 nan 0.000 0.566 487 R N -0.242 120.220 120.500 -0.064 0.000 2.120 487 R HA -0.154 4.186 4.340 0.000 0.000 0.234 487 R C 0.700 177.088 176.300 0.147 0.000 1.123 487 R CA 1.326 57.365 56.100 -0.100 0.000 0.975 487 R CB -0.360 29.625 30.300 -0.525 0.000 0.866 487 R HN 0.367 nan 8.270 nan 0.000 0.446 488 D N 1.038 121.477 120.400 0.064 0.000 2.149 488 D HA -0.111 4.529 4.640 0.000 0.000 0.201 488 D C 1.255 177.588 176.300 0.055 0.000 0.972 488 D CA 1.092 55.149 54.000 0.095 0.000 0.835 488 D CB -0.184 40.630 40.800 0.024 0.000 0.966 488 D HN 0.312 nan 8.370 nan 0.000 0.476 489 D N 0.571 120.980 120.400 0.015 0.000 2.097 489 D HA -0.110 4.531 4.640 0.000 0.000 0.195 489 D C 2.323 178.633 176.300 0.017 0.000 0.989 489 D CA 0.444 54.417 54.000 -0.046 0.000 0.827 489 D CB -0.317 40.437 40.800 -0.076 0.000 0.966 489 D HN 0.062 nan 8.370 nan 0.000 0.456 490 V N 1.235 121.242 119.914 0.154 0.000 2.332 490 V HA -0.248 3.872 4.120 0.000 0.000 0.248 490 V C 2.498 178.757 176.094 0.275 0.000 1.055 490 V CA 1.664 64.152 62.300 0.312 0.000 1.038 490 V CB -0.402 31.684 31.823 0.438 0.000 0.651 490 V HN 0.198 nan 8.190 nan 0.000 0.450 491 K N -0.337 120.184 120.400 0.201 0.000 2.025 491 K HA -0.170 4.150 4.320 0.000 0.000 0.207 491 K C 2.152 178.664 176.600 -0.148 0.000 1.049 491 K CA 1.908 58.101 56.287 -0.156 0.000 0.933 491 K CB -0.303 31.973 32.500 -0.374 0.000 0.714 491 K HN 0.496 nan 8.250 nan 0.000 0.438 492 T N 0.203 114.709 114.554 -0.080 0.000 2.759 492 T HA -0.123 4.227 4.350 0.000 0.000 0.269 492 T C 1.745 176.476 174.700 0.051 0.000 1.042 492 T CA 1.403 63.469 62.100 -0.056 0.000 1.140 492 T CB -0.518 68.282 68.868 -0.114 0.000 0.864 492 T HN 0.533 nan 8.240 nan 0.000 0.455 493 G N 1.085 109.927 108.800 0.070 0.000 2.414 493 G HA2 -0.154 3.806 3.960 0.000 0.000 0.215 493 G HA3 -0.154 3.806 3.960 0.000 0.000 0.215 493 G C 1.701 176.851 174.900 0.416 0.000 1.188 493 G CA 0.850 46.051 45.100 0.169 0.000 0.783 493 G HN 0.428 nan 8.290 nan 0.000 0.537 494 V N 1.677 121.820 119.914 0.382 0.000 2.233 494 V HA -0.179 3.942 4.120 0.000 0.000 0.247 494 V C 2.816 179.046 176.094 0.226 0.000 1.050 494 V CA 1.403 63.873 62.300 0.283 0.000 1.010 494 V CB -0.462 31.464 31.823 0.171 0.000 0.637 494 V HN 0.245 nan 8.190 nan 0.000 0.444 495 I N 0.412 121.050 120.570 0.113 0.000 2.208 495 I HA -0.235 3.935 4.170 0.000 0.000 0.245 495 I C 2.566 178.745 176.117 0.104 0.000 1.097 495 I CA 1.976 63.319 61.300 0.073 0.000 1.363 495 I CB -1.911 36.061 38.000 -0.046 0.000 1.051 495 I HN 0.345 nan 8.210 nan 0.000 0.413 496 T N -0.187 114.461 114.554 0.157 0.000 2.720 496 T HA -0.212 4.139 4.350 0.000 0.000 0.268 496 T C 1.913 176.664 174.700 0.085 0.000 1.037 496 T CA 1.538 63.719 62.100 0.136 0.000 1.144 496 T CB -0.366 68.652 68.868 0.251 0.000 0.864 496 T HN 0.279 nan 8.240 nan 0.000 0.444 497 Y N 0.706 121.074 120.300 0.114 0.000 2.365 497 Y HA 0.103 4.653 4.550 0.000 0.000 0.293 497 Y C 2.535 178.493 175.900 0.096 0.000 1.119 497 Y CA 0.424 58.593 58.100 0.115 0.000 1.203 497 Y CB 0.137 38.701 38.460 0.172 0.000 1.026 497 Y HN -0.082 nan 8.280 nan 0.000 0.549 498 K N 0.557 121.089 120.400 0.219 0.000 2.032 498 K HA -0.181 4.139 4.320 0.000 0.000 0.209 498 K C 1.998 178.659 176.600 0.102 0.000 1.048 498 K CA 1.710 58.095 56.287 0.164 0.000 0.927 498 K CB -0.790 31.814 32.500 0.173 0.000 0.712 498 K HN 0.379 nan 8.250 nan 0.000 0.441 499 L N -1.195 120.050 121.223 0.036 0.000 2.217 499 L HA 0.113 4.453 4.340 0.000 0.000 0.211 499 L C 2.133 178.994 176.870 -0.016 0.000 1.107 499 L CA 1.786 56.612 54.840 -0.023 0.000 0.783 499 L CB -0.913 41.097 42.059 -0.081 0.000 0.919 499 L HN -0.046 nan 8.230 nan 0.000 0.442 500 A N 0.480 123.264 122.820 -0.060 0.000 1.898 500 A HA 0.124 4.444 4.320 0.000 0.000 0.216 500 A C 2.538 180.096 177.584 -0.044 0.000 1.181 500 A CA 1.627 53.592 52.037 -0.119 0.000 0.620 500 A CB -1.103 17.717 19.000 -0.301 0.000 0.819 500 A HN 0.590 nan 8.150 nan 0.000 0.442 501 A N -0.983 121.851 122.820 0.023 0.000 1.933 501 A HA -0.167 4.154 4.320 0.000 0.000 0.218 501 A C 2.006 179.616 177.584 0.043 0.000 1.175 501 A CA 2.049 54.119 52.037 0.055 0.000 0.628 501 A CB -0.821 18.237 19.000 0.096 0.000 0.814 501 A HN 0.788 nan 8.150 nan 0.000 0.444 502 H N -0.375 118.681 119.070 -0.023 0.000 2.395 502 H HA 0.155 4.711 4.556 0.000 0.000 0.299 502 H C 2.124 177.408 175.328 -0.073 0.000 1.070 502 H CA 1.546 57.573 56.048 -0.036 0.000 1.356 502 H CB -0.156 29.564 29.762 -0.069 0.000 1.401 502 H HN 0.381 nan 8.280 nan 0.000 0.524 503 A N 0.792 123.593 122.820 -0.032 0.000 1.940 503 A HA -0.118 4.202 4.320 0.000 0.000 0.219 503 A C 2.537 180.002 177.584 -0.199 0.000 1.176 503 A CA 1.664 53.631 52.037 -0.117 0.000 0.631 503 A CB -1.249 17.690 19.000 -0.101 0.000 0.814 503 A HN 0.623 nan 8.150 nan 0.000 0.446 504 A N -0.249 122.492 122.820 -0.131 0.000 1.897 504 A HA -0.133 4.188 4.320 0.000 0.000 0.215 504 A C 1.821 179.362 177.584 -0.072 0.000 1.181 504 A CA 1.650 53.639 52.037 -0.080 0.000 0.620 504 A CB -0.515 18.501 19.000 0.025 0.000 0.821 504 A HN 0.445 nan 8.150 nan 0.000 0.443 505 D N 0.102 120.433 120.400 -0.115 0.000 2.123 505 D HA -0.146 4.494 4.640 0.000 0.000 0.196 505 D C 1.962 178.191 176.300 -0.120 0.000 0.992 505 D CA 0.913 54.849 54.000 -0.107 0.000 0.833 505 D CB -0.324 40.338 40.800 -0.231 0.000 0.954 505 D HN 0.368 nan 8.370 nan 0.000 0.455 506 L N 0.598 121.653 121.223 -0.279 0.000 2.012 506 L HA -0.221 4.119 4.340 0.000 0.000 0.210 506 L C 2.420 179.188 176.870 -0.171 0.000 1.073 506 L CA 1.420 56.128 54.840 -0.220 0.000 0.748 506 L CB -0.356 41.549 42.059 -0.257 0.000 0.891 506 L HN -0.004 nan 8.230 nan 0.000 0.431 507 A N -0.364 122.295 122.820 -0.269 0.000 1.968 507 A HA -0.188 4.133 4.320 0.000 0.000 0.217 507 A C 2.134 179.658 177.584 -0.098 0.000 1.169 507 A CA 1.246 53.029 52.037 -0.423 0.000 0.638 507 A CB -0.250 18.077 19.000 -1.120 0.000 0.812 507 A HN 0.338 nan 8.150 nan 0.000 0.446 508 K N -1.193 119.259 120.400 0.087 0.000 2.439 508 K HA 0.133 4.453 4.320 0.000 0.000 0.197 508 K C 1.077 177.765 176.600 0.146 0.000 1.041 508 K CA 0.497 56.945 56.287 0.268 0.000 0.970 508 K CB -0.187 32.490 32.500 0.295 0.000 0.773 508 K HN 0.673 nan 8.250 nan 0.000 0.479 509 G N 1.787 110.631 108.800 0.073 0.000 2.143 509 G HA2 -0.302 3.659 3.960 0.000 0.000 0.248 509 G HA3 -0.302 3.659 3.960 0.000 0.000 0.248 509 G C -0.162 174.774 174.900 0.060 0.000 0.991 509 G CA -0.006 45.120 45.100 0.044 0.000 0.689 509 G HN 0.530 nan 8.290 nan 0.000 0.522 510 H N 1.258 120.332 119.070 0.006 0.000 3.167 510 H HA 0.069 4.625 4.556 0.000 0.000 0.306 510 H C -0.787 174.550 175.328 0.015 0.000 0.965 510 H CA 0.040 56.096 56.048 0.012 0.000 1.408 510 H CB 1.023 30.795 29.762 0.016 0.000 1.406 510 H HN 0.125 nan 8.280 nan 0.000 0.576 511 P HA -0.073 nan 4.420 nan 0.000 0.219 511 P C 1.218 178.610 177.300 0.153 0.000 1.146 511 P CA 1.591 64.706 63.100 0.025 0.000 0.808 511 P CB 0.160 31.822 31.700 -0.065 0.000 0.779 512 G N -0.879 108.124 108.800 0.338 0.000 2.744 512 G HA2 0.084 4.044 3.960 0.000 0.000 0.211 512 G HA3 0.084 4.044 3.960 0.000 0.000 0.211 512 G C 1.491 176.539 174.900 0.247 0.000 1.146 512 G CA 0.581 45.842 45.100 0.268 0.000 0.787 512 G HN 0.264 nan 8.290 nan 0.000 0.534 513 A N 1.302 124.260 122.820 0.229 0.000 1.858 513 A HA 0.467 4.788 4.320 0.000 0.000 0.216 513 A C 2.032 179.751 177.584 0.224 0.000 1.190 513 A CA 1.501 53.635 52.037 0.160 0.000 0.617 513 A CB -0.879 18.080 19.000 -0.067 0.000 0.827 513 A HN 0.792 nan 8.150 nan 0.000 0.443 517 D N 0.948 121.475 120.400 0.211 0.000 2.097 517 D HA -0.171 4.469 4.640 0.000 0.000 0.195 517 D C 1.158 177.478 176.300 0.034 0.000 0.989 517 D CA 2.118 56.144 54.000 0.042 0.000 0.827 517 D CB -0.070 40.776 40.800 0.078 0.000 0.966 517 D HN 0.132 nan 8.370 nan 0.000 0.456 518 D N 0.560 120.998 120.400 0.063 0.000 2.144 518 D HA -0.096 4.544 4.640 0.000 0.000 0.200 518 D C 2.015 178.335 176.300 0.034 0.000 0.978 518 D CA 0.808 54.825 54.000 0.028 0.000 0.833 518 D CB -0.304 40.512 40.800 0.027 0.000 0.961 518 D HN 0.128 nan 8.370 nan 0.000 0.470 519 A N 1.372 124.241 122.820 0.082 0.000 1.883 519 A HA -0.174 4.146 4.320 0.000 0.000 0.217 519 A C 2.265 179.883 177.584 0.058 0.000 1.186 519 A CA 0.883 52.970 52.037 0.084 0.000 0.624 519 A CB -0.672 18.413 19.000 0.142 0.000 0.822 519 A HN 0.177 nan 8.150 nan 0.000 0.444 520 I N -0.200 120.407 120.570 0.061 0.000 2.315 520 I HA -0.137 4.034 4.170 0.000 0.000 0.248 520 I C 2.253 178.339 176.117 -0.052 0.000 1.117 520 I CA 1.647 62.948 61.300 0.002 0.000 1.404 520 I CB -0.532 37.438 38.000 -0.050 0.000 1.071 520 I HN 0.261 nan 8.210 nan 0.000 0.419 521 S N 0.196 115.867 115.700 -0.048 0.000 2.414 521 S HA -0.029 4.441 4.470 0.000 0.000 0.227 521 S C 1.949 176.514 174.600 -0.057 0.000 1.022 521 S CA 0.528 58.687 58.200 -0.069 0.000 0.958 521 S CB -0.028 63.132 63.200 -0.068 0.000 0.797 521 S HN 0.396 nan 8.310 nan 0.000 0.493 522 R N 1.221 121.702 120.500 -0.031 0.000 2.081 522 R HA -0.023 4.317 4.340 0.000 0.000 0.235 522 R C 2.532 178.819 176.300 -0.022 0.000 1.131 522 R CA 1.310 57.414 56.100 0.008 0.000 0.960 522 R CB -0.470 29.839 30.300 0.015 0.000 0.856 522 R HN 0.388 nan 8.270 nan 0.000 0.436 523 A N 0.983 123.758 122.820 -0.074 0.000 1.933 523 A HA -0.184 4.136 4.320 0.000 0.000 0.218 523 A C 2.124 179.533 177.584 -0.291 0.000 1.175 523 A CA 1.242 53.189 52.037 -0.149 0.000 0.628 523 A CB -0.429 18.494 19.000 -0.129 0.000 0.814 523 A HN 0.215 nan 8.150 nan 0.000 0.444 524 R N -1.825 118.505 120.500 -0.283 0.000 2.081 524 R HA -0.142 4.198 4.340 0.000 0.000 0.235 524 R C 1.918 177.914 176.300 -0.506 0.000 1.131 524 R CA 1.781 57.628 56.100 -0.422 0.000 0.960 524 R CB -0.393 29.743 30.300 -0.274 0.000 0.856 524 R HN 0.529 nan 8.270 nan 0.000 0.436 525 F N 1.597 121.274 119.950 -0.456 0.000 2.234 525 F HA -0.055 4.473 4.527 0.000 0.000 0.299 525 F C 1.135 176.610 175.800 -0.542 0.000 1.087 525 F CA 1.390 59.107 58.000 -0.472 0.000 1.340 525 F CB 0.180 39.021 39.000 -0.265 0.000 1.031 525 F HN 0.035 nan 8.300 nan 0.000 0.500 526 E N -0.754 119.148 120.200 -0.497 0.000 2.465 526 E HA 0.013 4.363 4.350 0.000 0.000 0.191 526 E C -0.087 176.370 176.600 -0.238 0.000 1.053 526 E CA 0.073 56.235 56.400 -0.397 0.000 0.869 526 E CB -0.162 29.438 29.700 -0.167 0.000 0.977 526 E HN 0.354 nan 8.360 nan 0.000 0.483 527 F N 0.380 120.105 119.950 -0.374 0.000 3.084 527 F HA -0.278 4.250 4.527 0.001 0.000 0.286 527 F C 0.335 175.883 175.800 -0.421 0.000 0.855 527 F CA 0.448 58.169 58.000 -0.465 0.000 1.091 527 F CB -1.923 36.972 39.000 -0.175 0.000 1.177 527 F HN 0.061 nan 8.300 nan 0.000 0.542 528 R N -0.006 120.333 120.500 -0.269 0.000 3.688 528 R HA 0.028 4.368 4.340 0.000 0.000 0.194 528 R C 0.814 176.948 176.300 -0.277 0.000 1.677 528 R CA -0.153 55.831 56.100 -0.193 0.000 1.351 528 R CB -0.441 29.771 30.300 -0.146 0.000 1.338 528 R HN 0.440 nan 8.270 nan 0.000 0.731 529 W N 0.820 121.962 121.300 -0.262 0.000 2.325 529 W HA -0.209 4.452 4.660 0.001 0.000 0.299 529 W C 1.917 177.901 176.519 -0.891 0.000 1.215 529 W CA 0.762 57.760 57.345 -0.579 0.000 1.244 529 W CB 0.110 29.226 29.460 -0.573 0.000 1.140 529 W HN 0.406 nan 8.180 nan 0.000 0.523 530 E N 0.118 120.148 120.200 -0.285 0.000 2.110 530 E HA -0.166 4.184 4.350 0.000 0.000 0.193 530 E C 1.522 178.050 176.600 -0.120 0.000 0.988 530 E CA 1.449 57.732 56.400 -0.195 0.000 0.804 530 E CB -0.461 29.246 29.700 0.012 0.000 0.745 530 E HN 0.357 nan 8.360 nan 0.000 0.458 531 D N 0.272 120.610 120.400 -0.103 0.000 2.194 531 D HA -0.125 4.516 4.640 0.000 0.000 0.204 531 D C 1.933 178.210 176.300 -0.038 0.000 0.964 531 D CA 0.581 54.564 54.000 -0.028 0.000 0.846 531 D CB -0.246 40.546 40.800 -0.013 0.000 0.962 531 D HN 0.254 nan 8.370 nan 0.000 0.490 532 Q N -0.141 119.564 119.800 -0.159 0.000 2.030 532 Q HA -0.196 4.144 4.340 0.000 0.000 0.204 532 Q C 1.821 177.874 176.000 0.087 0.000 0.986 532 Q CA 1.391 57.127 55.803 -0.112 0.000 0.843 532 Q CB -0.116 28.465 28.738 -0.262 0.000 0.904 532 Q HN 0.110 nan 8.270 nan 0.000 0.420 533 F N 1.224 121.214 119.950 0.068 0.000 2.095 533 F HA -0.164 4.363 4.527 0.000 0.000 0.298 533 F C 2.147 177.997 175.800 0.084 0.000 1.104 533 F CA 1.094 59.139 58.000 0.075 0.000 1.232 533 F CB -1.129 37.923 39.000 0.086 0.000 0.987 533 F HN 0.223 nan 8.300 nan 0.000 0.475 534 N N 0.235 119.099 118.700 0.273 0.000 2.381 534 N HA -0.078 4.663 4.740 0.000 0.000 0.182 534 N C 1.916 177.545 175.510 0.198 0.000 1.025 534 N CA 0.586 53.757 53.050 0.202 0.000 0.888 534 N CB -0.413 38.163 38.487 0.149 0.000 0.965 534 N HN 0.285 nan 8.380 nan 0.000 0.438 535 L N -0.108 121.239 121.223 0.206 0.000 2.492 535 L HA 0.122 4.462 4.340 0.000 0.000 0.223 535 L C 1.297 178.394 176.870 0.380 0.000 1.132 535 L CA -0.177 54.844 54.840 0.302 0.000 0.850 535 L CB -0.392 41.808 42.059 0.234 0.000 0.966 535 L HN 0.060 nan 8.230 nan 0.000 0.454 536 G N -0.921 108.017 108.800 0.229 0.000 2.562 536 G HA2 0.310 4.271 3.960 0.000 0.000 0.275 536 G HA3 0.310 4.271 3.960 0.000 0.000 0.275 536 G C 0.742 175.756 174.900 0.190 0.000 1.196 536 G CA -0.612 44.566 45.100 0.130 0.000 0.908 536 G HN 0.021 nan 8.290 nan 0.000 0.524 537 L N -0.857 120.418 121.223 0.088 0.000 2.291 537 L HA 0.081 4.421 4.340 0.000 0.000 0.214 537 L C 0.647 177.624 176.870 0.178 0.000 1.120 537 L CA 0.885 55.816 54.840 0.151 0.000 0.799 537 L CB 0.156 42.240 42.059 0.041 0.000 0.925 537 L HN 0.391 nan 8.230 nan 0.000 0.446 538 D N -1.752 118.707 120.400 0.098 0.000 2.714 538 D HA 0.163 4.803 4.640 0.000 0.000 0.264 538 D C -1.922 174.396 176.300 0.030 0.000 1.231 538 D CA -1.501 52.534 54.000 0.059 0.000 0.802 538 D CB 0.979 41.698 40.800 -0.134 0.000 1.319 538 D HN -0.204 nan 8.370 nan 0.000 0.528 539 P HA -0.137 nan 4.420 nan 0.000 0.214 539 P C 1.184 178.477 177.300 -0.012 0.000 1.163 539 P CA 1.148 64.311 63.100 0.106 0.000 0.889 539 P CB 0.493 32.295 31.700 0.171 0.000 0.790 540 E N -1.056 119.166 120.200 0.038 0.000 2.070 540 E HA -0.164 4.186 4.350 0.000 0.000 0.197 540 E C 1.934 178.462 176.600 -0.121 0.000 1.004 540 E CA 1.835 58.234 56.400 -0.001 0.000 0.805 540 E CB -0.628 29.130 29.700 0.096 0.000 0.744 540 E HN 0.256 nan 8.360 nan 0.000 0.451 541 T N 0.521 114.961 114.554 -0.191 0.000 2.777 541 T HA -0.136 4.214 4.350 0.000 0.000 0.266 541 T C 1.946 176.305 174.700 -0.569 0.000 1.040 541 T CA 1.142 63.003 62.100 -0.400 0.000 1.141 541 T CB -0.238 68.338 68.868 -0.486 0.000 0.868 541 T HN 0.265 nan 8.240 nan 0.000 0.444 542 A N 1.688 124.249 122.820 -0.433 0.000 1.908 542 A HA -0.130 4.190 4.320 0.000 0.000 0.218 542 A C 2.298 179.443 177.584 -0.732 0.000 1.181 542 A CA 1.838 53.624 52.037 -0.417 0.000 0.627 542 A CB -0.593 18.311 19.000 -0.161 0.000 0.818 542 A HN 0.411 nan 8.150 nan 0.000 0.445 543 R N -0.144 119.765 120.500 -0.985 0.000 2.092 543 R HA -0.150 4.191 4.340 0.000 0.000 0.231 543 R C 2.304 178.389 176.300 -0.359 0.000 1.119 543 R CA 1.828 57.227 56.100 -1.168 0.000 0.970 543 R CB -0.244 29.711 30.300 -0.574 0.000 0.864 543 R HN 0.594 nan 8.270 nan 0.000 0.440 544 K N -0.266 120.039 120.400 -0.159 0.000 2.002 544 K HA -0.161 4.159 4.320 0.000 0.000 0.209 544 K C 1.808 178.533 176.600 0.209 0.000 1.048 544 K CA 1.583 57.906 56.287 0.059 0.000 0.930 544 K CB -0.218 32.359 32.500 0.129 0.000 0.714 544 K HN 0.069 nan 8.250 nan 0.000 0.438 545 F N 1.296 121.208 119.950 -0.063 0.000 2.250 545 F HA -0.105 4.422 4.527 0.001 0.000 0.301 545 F C 1.666 177.484 175.800 0.029 0.000 1.077 545 F CA 0.829 58.823 58.000 -0.010 0.000 1.348 545 F CB -1.345 37.661 39.000 0.010 0.000 1.040 545 F HN 0.269 nan 8.300 nan 0.000 0.509 546 H N 0.000 119.142 119.070 0.121 0.000 2.539 546 H HA 0.000 4.556 4.556 0.001 0.000 0.296 546 H CA 0.000 56.095 56.048 0.078 0.000 1.023 546 H CB 0.000 29.838 29.762 0.127 0.000 1.292 546 H HN 0.000 nan 8.280 nan 0.000 0.496