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 2guw_1_A DATA FIRST_RESID 8 DATA SEQUENCE LTPEQALDRL EELYEQSVNA LREAIADYVD NGTLPDPHAR LNGLFVYPSL DATA SEQUENCE SVXXXXXXXX XXXXXXXXXX XXXXXXTTTV TRPALFRAYL LEQLNLVYHD DATA SEQUENCE YGAHIAVEAS HHEIPYPYVI DGSALTLDRS MSAGLTRHFP TTELAQXXXX DATA SEQUENCE XXXXXXXXXX XXXXXHFDAR RVDFSLARLR HYTGTPVEHF QPFVLFTNYT DATA SEQUENCE RYVDEFVRWG CSQILDPDSP YIALSCAGGI WITAXXXXXE EAISDLAWKK DATA SEQUENCE HQMPAWHLVT ADGQGITLVN IGVGPSNAKT ICDHLAVLRP DVWLMIGHCG DATA SEQUENCE GLRESQAIGD YVLAHAYLRD DHVLDAVLPP DIPIPSIAEV QRALYDATKA DATA SEQUENCE VSGMPGEEVK QRLRTGTVVT TDDRNWELRY SASALRFNLS RAVAIDMESA DATA SEQUENCE TIAAQGYRFR VPYGTLLCVS DKPLHGEIKL PGQANRFYEG AISEHLQIGI DATA SEQUENCE RAIDLLRAE 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.768 176.870 -0.170 0.000 1.165 8 L CA 0.000 54.806 54.840 -0.056 0.000 0.813 8 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 9 T N -3.079 111.231 114.554 -0.408 0.000 0.541 9 T HA -0.141 4.209 4.350 0.000 0.000 0.774 9 T C -2.415 172.080 174.700 -0.342 0.000 0.992 9 T CA 0.048 61.810 62.100 -0.564 0.000 4.077 9 T CB -1.513 67.189 68.868 -0.277 0.000 2.303 9 T HN 0.491 nan 8.240 nan 0.000 0.398 10 P HA -0.014 nan 4.420 nan 0.000 0.202 10 P C 1.951 179.198 177.300 -0.089 0.000 1.149 10 P CA 2.244 65.248 63.100 -0.160 0.000 0.931 10 P CB -0.528 31.108 31.700 -0.108 0.000 0.762 11 E N -0.252 119.920 120.200 -0.047 0.000 2.273 11 E HA -0.228 4.123 4.350 0.000 0.000 0.198 11 E C 1.341 177.925 176.600 -0.027 0.000 1.002 11 E CA 1.309 57.696 56.400 -0.021 0.000 0.828 11 E CB -1.129 28.572 29.700 0.002 0.000 0.747 11 E HN 0.317 nan 8.360 nan 0.000 0.491 12 Q N -2.788 116.981 119.800 -0.051 0.000 2.249 12 Q HA 0.560 4.900 4.340 0.000 0.000 0.226 12 Q C 1.155 177.127 176.000 -0.048 0.000 0.983 12 Q CA 0.919 56.695 55.803 -0.045 0.000 0.930 12 Q CB 1.372 30.073 28.738 -0.061 0.000 1.193 12 Q HN 0.845 nan 8.270 nan 0.000 0.508 13 A N 0.976 123.780 122.820 -0.027 0.000 2.617 13 A HA -0.289 4.031 4.320 0.000 0.000 0.236 13 A C 1.117 178.699 177.584 -0.004 0.000 0.514 13 A CA 1.749 53.776 52.037 -0.016 0.000 1.126 13 A CB -2.146 16.834 19.000 -0.033 0.000 1.393 13 A HN 0.769 nan 8.150 nan 0.000 0.693 14 L N 0.244 121.459 121.223 -0.013 0.000 2.201 14 L HA -0.026 4.314 4.340 0.000 0.000 0.212 14 L C 1.618 178.498 176.870 0.016 0.000 1.105 14 L CA 2.806 57.646 54.840 0.000 0.000 0.775 14 L CB -0.451 41.603 42.059 -0.008 0.000 0.913 14 L HN 0.555 nan 8.230 nan 0.000 0.440 15 D N -1.480 118.929 120.400 0.015 0.000 2.271 15 D HA -0.027 4.613 4.640 0.000 0.000 0.206 15 D C 2.051 178.372 176.300 0.034 0.000 0.967 15 D CA 0.195 54.210 54.000 0.025 0.000 0.867 15 D CB 0.135 40.946 40.800 0.018 0.000 0.960 15 D HN 0.219 nan 8.370 nan 0.000 0.509 16 R N 0.719 121.237 120.500 0.029 0.000 2.090 16 R HA 0.059 4.399 4.340 0.000 0.000 0.228 16 R C 2.483 178.820 176.300 0.061 0.000 1.110 16 R CA 0.182 56.305 56.100 0.039 0.000 0.973 16 R CB -0.711 29.606 30.300 0.029 0.000 0.869 16 R HN 0.268 nan 8.270 nan 0.000 0.440 17 L N 0.750 122.008 121.223 0.059 0.000 1.955 17 L HA -0.205 4.135 4.340 0.000 0.000 0.213 17 L C 2.274 179.218 176.870 0.124 0.000 1.072 17 L CA 1.649 56.537 54.840 0.080 0.000 0.755 17 L CB -0.551 41.536 42.059 0.046 0.000 0.888 17 L HN 0.204 nan 8.230 nan 0.000 0.432 18 E N -0.254 120.008 120.200 0.104 0.000 2.171 18 E HA -0.257 4.093 4.350 0.000 0.000 0.197 18 E C 2.228 178.917 176.600 0.149 0.000 0.997 18 E CA 1.346 57.835 56.400 0.149 0.000 0.810 18 E CB -0.148 29.610 29.700 0.096 0.000 0.738 18 E HN 0.643 nan 8.360 nan 0.000 0.467 19 E N 1.522 121.783 120.200 0.101 0.000 2.001 19 E HA -0.139 4.211 4.350 0.000 0.000 0.193 19 E C 1.943 178.596 176.600 0.088 0.000 0.994 19 E CA 1.170 57.616 56.400 0.075 0.000 0.815 19 E CB -1.061 28.671 29.700 0.053 0.000 0.770 19 E HN 0.174 nan 8.360 nan 0.000 0.453 20 L N -0.835 120.449 121.223 0.100 0.000 2.127 20 L HA -0.145 4.195 4.340 0.000 0.000 0.211 20 L C 2.739 179.699 176.870 0.150 0.000 1.089 20 L CA 1.774 56.678 54.840 0.107 0.000 0.757 20 L CB -0.383 41.744 42.059 0.113 0.000 0.899 20 L HN 0.559 nan 8.230 nan 0.000 0.434 21 Y N 1.314 121.643 120.300 0.049 0.000 2.062 21 Y HA -0.274 4.276 4.550 0.000 0.000 0.272 21 Y C 2.486 178.403 175.900 0.028 0.000 1.117 21 Y CA 1.752 59.880 58.100 0.047 0.000 1.095 21 Y CB -0.511 37.980 38.460 0.052 0.000 0.985 21 Y HN 0.140 nan 8.280 nan 0.000 0.479 22 E N -0.311 119.844 120.200 -0.075 0.000 2.273 22 E HA -0.328 4.022 4.350 0.000 0.000 0.198 22 E C 2.052 178.587 176.600 -0.108 0.000 1.002 22 E CA 1.215 57.513 56.400 -0.171 0.000 0.828 22 E CB -0.152 29.528 29.700 -0.033 0.000 0.747 22 E HN 0.481 nan 8.360 nan 0.000 0.491 23 Q N 0.530 120.308 119.800 -0.037 0.000 1.990 23 Q HA -0.110 4.230 4.340 0.000 0.000 0.200 23 Q C 2.167 178.157 176.000 -0.017 0.000 0.980 23 Q CA 1.991 57.787 55.803 -0.012 0.000 0.832 23 Q CB -0.193 28.555 28.738 0.018 0.000 0.897 23 Q HN 0.042 nan 8.270 nan 0.000 0.427 24 S N -0.822 114.871 115.700 -0.011 0.000 2.383 24 S HA -0.097 4.373 4.470 0.000 0.000 0.227 24 S C 1.914 176.516 174.600 0.004 0.000 1.026 24 S CA 1.063 59.285 58.200 0.037 0.000 0.981 24 S CB -0.269 62.965 63.200 0.057 0.000 0.818 24 S HN 0.241 nan 8.310 nan 0.000 0.472 25 V N 2.518 122.331 119.914 -0.169 0.000 2.295 25 V HA -0.196 3.924 4.120 0.000 0.000 0.246 25 V C 1.875 177.911 176.094 -0.097 0.000 1.049 25 V CA 1.923 64.095 62.300 -0.213 0.000 1.024 25 V CB -0.909 30.652 31.823 -0.437 0.000 0.648 25 V HN 0.423 nan 8.190 nan 0.000 0.447 26 N N 0.430 119.084 118.700 -0.076 0.000 2.216 26 N HA -0.034 4.706 4.740 0.000 0.000 0.183 26 N C 1.849 177.375 175.510 0.027 0.000 1.017 26 N CA 1.257 54.289 53.050 -0.030 0.000 0.861 26 N CB -0.476 37.992 38.487 -0.031 0.000 0.986 26 N HN 0.450 nan 8.380 nan 0.000 0.428 27 A N 0.786 123.643 122.820 0.062 0.000 1.892 27 A HA -0.148 4.172 4.320 0.000 0.000 0.218 27 A C 2.111 179.854 177.584 0.266 0.000 1.188 27 A CA 1.285 53.401 52.037 0.133 0.000 0.631 27 A CB -0.866 18.204 19.000 0.118 0.000 0.822 27 A HN 0.279 nan 8.150 nan 0.000 0.447 28 L N -0.347 121.064 121.223 0.313 0.000 2.027 28 L HA -0.053 4.287 4.340 0.000 0.000 0.206 28 L C 2.471 179.352 176.870 0.018 0.000 1.074 28 L CA 2.336 57.287 54.840 0.184 0.000 0.745 28 L CB -0.632 41.351 42.059 -0.127 0.000 0.898 28 L HN 0.471 nan 8.230 nan 0.000 0.433 29 R N -0.457 120.035 120.500 -0.012 0.000 2.127 29 R HA -0.204 4.136 4.340 0.000 0.000 0.238 29 R C 2.100 178.384 176.300 -0.028 0.000 1.134 29 R CA 1.859 57.930 56.100 -0.048 0.000 0.975 29 R CB -0.170 30.104 30.300 -0.043 0.000 0.865 29 R HN 0.616 nan 8.270 nan 0.000 0.447 30 E N 0.217 120.432 120.200 0.024 0.000 2.021 30 E HA 0.003 4.353 4.350 0.000 0.000 0.189 30 E C 1.935 178.580 176.600 0.075 0.000 0.980 30 E CA 0.886 57.309 56.400 0.039 0.000 0.803 30 E CB -0.964 28.767 29.700 0.051 0.000 0.766 30 E HN 0.571 nan 8.360 nan 0.000 0.449 31 A N 0.787 123.702 122.820 0.159 0.000 1.940 31 A HA -0.181 4.139 4.320 0.000 0.000 0.221 31 A C 2.507 180.235 177.584 0.240 0.000 1.190 31 A CA 1.990 54.194 52.037 0.278 0.000 0.647 31 A CB -0.692 18.617 19.000 0.515 0.000 0.821 31 A HN 0.548 nan 8.150 nan 0.000 0.457 32 I N -0.673 119.885 120.570 -0.020 0.000 2.252 32 I HA -0.254 3.916 4.170 0.000 0.000 0.245 32 I C 2.976 179.016 176.117 -0.128 0.000 1.102 32 I CA 0.996 62.075 61.300 -0.368 0.000 1.385 32 I CB -0.388 37.252 38.000 -0.601 0.000 1.064 32 I HN 0.375 nan 8.210 nan 0.000 0.414 33 A N 0.528 123.310 122.820 -0.063 0.000 1.902 33 A HA -0.243 4.077 4.320 0.000 0.000 0.217 33 A C 1.878 179.475 177.584 0.022 0.000 1.181 33 A CA 2.058 54.078 52.037 -0.028 0.000 0.623 33 A CB -0.609 18.378 19.000 -0.020 0.000 0.818 33 A HN 0.341 nan 8.150 nan 0.000 0.443 34 D N -2.206 118.233 120.400 0.064 0.000 2.263 34 D HA -0.122 4.518 4.640 0.000 0.000 0.208 34 D C 1.413 177.779 176.300 0.110 0.000 0.971 34 D CA 1.144 55.193 54.000 0.082 0.000 0.867 34 D CB -0.219 40.648 40.800 0.111 0.000 0.929 34 D HN 0.674 nan 8.370 nan 0.000 0.492 35 Y N 0.496 120.817 120.300 0.035 0.000 2.389 35 Y HA -0.019 4.531 4.550 0.000 0.000 0.292 35 Y C 1.947 177.842 175.900 -0.010 0.000 1.117 35 Y CA 0.361 58.495 58.100 0.057 0.000 1.195 35 Y CB -0.057 38.518 38.460 0.193 0.000 1.076 35 Y HN -0.252 nan 8.280 nan 0.000 0.548 36 V N 1.229 121.220 119.914 0.128 0.000 2.250 36 V HA -0.328 3.792 4.120 0.000 0.000 0.240 36 V C 0.734 176.811 176.094 -0.029 0.000 1.025 36 V CA 2.311 64.639 62.300 0.046 0.000 0.999 36 V CB -0.883 30.937 31.823 -0.005 0.000 0.646 36 V HN 0.557 nan 8.190 nan 0.000 0.470 37 D N -0.157 120.223 120.400 -0.034 0.000 2.741 37 D HA 0.177 4.817 4.640 0.000 0.000 0.233 37 D C 0.264 176.527 176.300 -0.062 0.000 1.160 37 D CA -0.010 53.962 54.000 -0.047 0.000 1.003 37 D CB 0.121 40.902 40.800 -0.032 0.000 1.064 37 D HN 0.469 nan 8.370 nan 0.000 0.503 38 N N 0.671 119.307 118.700 -0.106 0.000 2.493 38 N HA -0.062 4.678 4.740 0.000 0.000 0.313 38 N C 1.140 176.527 175.510 -0.205 0.000 0.648 38 N CA 1.087 54.069 53.050 -0.114 0.000 0.686 38 N CB -0.251 38.193 38.487 -0.071 0.000 2.364 38 N HN 0.409 nan 8.380 nan 0.000 1.326 39 G N 0.959 109.543 108.800 -0.361 0.000 2.132 39 G HA2 -0.206 3.754 3.960 0.000 0.000 0.234 39 G HA3 -0.206 3.754 3.960 0.000 0.000 0.234 39 G C -0.214 174.414 174.900 -0.454 0.000 0.989 39 G CA 0.625 45.311 45.100 -0.690 0.000 0.676 39 G HN 0.468 nan 8.290 nan 0.000 0.522 40 T N 2.542 116.986 114.554 -0.183 0.000 2.853 40 T HA 0.446 4.796 4.350 0.000 0.000 0.298 40 T C 0.778 175.553 174.700 0.126 0.000 0.978 40 T CA 0.001 62.090 62.100 -0.020 0.000 1.152 40 T CB 0.914 69.802 68.868 0.033 0.000 0.914 40 T HN 0.201 nan 8.240 nan 0.000 0.539 41 L N 6.388 127.648 121.223 0.062 0.000 2.334 41 L HA 0.416 4.756 4.340 0.000 0.000 0.277 41 L C -1.450 175.444 176.870 0.040 0.000 1.075 41 L CA -2.259 52.614 54.840 0.056 0.000 0.804 41 L CB 0.101 42.133 42.059 -0.045 0.000 1.174 41 L HN 0.469 nan 8.230 nan 0.000 0.438 42 P HA 0.069 nan 4.420 nan 0.000 0.275 42 P C -0.604 176.694 177.300 -0.003 0.000 1.228 42 P CA -0.526 62.602 63.100 0.047 0.000 0.786 42 P CB 0.956 32.733 31.700 0.129 0.000 0.927 43 D N 3.823 124.216 120.400 -0.011 0.000 2.389 43 D HA -0.016 4.624 4.640 0.000 0.000 0.263 43 D C -1.011 175.274 176.300 -0.026 0.000 1.255 43 D CA -1.783 52.210 54.000 -0.011 0.000 0.914 43 D CB 0.462 41.260 40.800 -0.003 0.000 1.116 43 D HN 0.199 nan 8.370 nan 0.000 0.502 44 P HA -0.188 nan 4.420 nan 0.000 0.221 44 P C 0.966 178.273 177.300 0.011 0.000 1.145 44 P CA 1.100 64.199 63.100 -0.001 0.000 0.795 44 P CB 0.275 31.984 31.700 0.016 0.000 0.775 45 H N 0.960 119.991 119.070 -0.065 0.000 2.294 45 H HA 0.169 4.725 4.556 0.000 0.000 0.306 45 H C 2.088 177.362 175.328 -0.091 0.000 1.065 45 H CA 1.954 57.962 56.048 -0.066 0.000 1.343 45 H CB -0.745 28.985 29.762 -0.052 0.000 1.396 45 H HN -0.026 nan 8.280 nan 0.000 0.506 46 A N 0.898 123.637 122.820 -0.134 0.000 1.978 46 A HA -0.173 4.147 4.320 0.000 0.000 0.220 46 A C 2.437 179.847 177.584 -0.290 0.000 1.170 46 A CA 1.684 53.587 52.037 -0.223 0.000 0.636 46 A CB -0.648 18.271 19.000 -0.135 0.000 0.810 46 A HN 0.491 nan 8.150 nan 0.000 0.448 47 R N -0.922 119.413 120.500 -0.276 0.000 2.062 47 R HA -0.002 4.338 4.340 0.000 0.000 0.229 47 R C 1.880 178.045 176.300 -0.225 0.000 1.128 47 R CA 1.068 56.970 56.100 -0.331 0.000 0.960 47 R CB -0.300 29.868 30.300 -0.220 0.000 0.855 47 R HN 0.411 nan 8.270 nan 0.000 0.432 48 L N 1.587 122.697 121.223 -0.188 0.000 2.450 48 L HA -0.126 4.214 4.340 0.000 0.000 0.224 48 L C 1.140 177.865 176.870 -0.243 0.000 1.149 48 L CA 1.655 56.388 54.840 -0.179 0.000 0.816 48 L CB -0.983 40.997 42.059 -0.132 0.000 0.932 48 L HN 0.381 nan 8.230 nan 0.000 0.449 49 N N -0.899 117.632 118.700 -0.283 0.000 2.236 49 N HA 0.055 4.795 4.740 0.000 0.000 0.196 49 N C 0.696 176.095 175.510 -0.184 0.000 1.114 49 N CA 0.629 53.525 53.050 -0.257 0.000 0.859 49 N CB 0.505 38.801 38.487 -0.318 0.000 0.982 49 N HN 0.326 nan 8.380 nan 0.000 0.493 50 G N 1.568 110.257 108.800 -0.186 0.000 2.327 50 G HA2 -0.171 3.789 3.960 0.000 0.000 0.159 50 G HA3 -0.171 3.789 3.960 0.000 0.000 0.159 50 G C 0.411 175.204 174.900 -0.179 0.000 1.056 50 G CA -0.076 44.950 45.100 -0.123 0.000 0.751 50 G HN 0.277 nan 8.290 nan 0.000 0.488 51 L N -0.611 120.392 121.223 -0.366 0.000 2.013 51 L HA 0.128 4.468 4.340 0.000 0.000 0.212 51 L C 1.199 177.815 176.870 -0.424 0.000 1.073 51 L CA 2.124 56.638 54.840 -0.543 0.000 0.753 51 L CB -0.097 41.358 42.059 -1.007 0.000 0.890 51 L HN 0.651 nan 8.230 nan 0.000 0.432 52 F N -0.453 119.494 119.950 -0.005 0.000 2.872 52 F HA 0.493 5.020 4.527 0.000 0.000 0.365 52 F C -0.540 175.251 175.800 -0.015 0.000 1.296 52 F CA -1.835 56.155 58.000 -0.016 0.000 1.199 52 F CB -0.741 38.254 39.000 -0.007 0.000 1.687 52 F HN -0.242 nan 8.300 nan 0.000 0.604 53 V N -1.859 118.165 119.914 0.183 0.000 2.864 53 V HA 0.603 4.723 4.120 0.000 0.000 0.314 53 V C -0.567 175.641 176.094 0.191 0.000 1.073 53 V CA -1.483 60.929 62.300 0.187 0.000 0.956 53 V CB 1.799 33.727 31.823 0.176 0.000 1.023 53 V HN 0.465 nan 8.190 nan 0.000 0.435 54 Y N 3.015 123.457 120.300 0.238 0.000 2.620 54 Y HA 0.294 4.844 4.550 0.000 0.000 0.330 54 Y C -1.901 174.113 175.900 0.191 0.000 1.186 54 Y CA -0.833 57.407 58.100 0.233 0.000 1.467 54 Y CB 0.597 39.185 38.460 0.214 0.000 1.262 54 Y HN 0.498 nan 8.280 nan 0.000 0.550 55 P HA -0.070 nan 4.420 nan 0.000 0.265 55 P C -0.719 176.695 177.300 0.190 0.000 1.187 55 P CA 0.289 63.526 63.100 0.228 0.000 0.766 55 P CB 0.750 32.567 31.700 0.195 0.000 0.820 56 S N 2.564 118.348 115.700 0.140 0.000 2.568 56 S HA 0.778 5.248 4.470 0.000 0.000 0.302 56 S C -1.276 173.365 174.600 0.068 0.000 1.082 56 S CA -0.804 57.459 58.200 0.106 0.000 1.009 56 S CB 0.196 63.453 63.200 0.094 0.000 1.069 56 S HN 0.415 nan 8.310 nan 0.000 0.500 57 L N 2.921 124.173 121.223 0.048 0.000 2.505 57 L HA 0.732 5.072 4.340 0.000 0.000 0.266 57 L C -0.847 176.031 176.870 0.013 0.000 0.954 57 L CA -0.044 54.812 54.840 0.027 0.000 0.852 57 L CB 1.878 43.949 42.059 0.020 0.000 1.282 57 L HN 0.699 nan 8.230 nan 0.000 0.403 58 S N 3.009 118.715 115.700 0.010 0.000 2.638 58 S HA 0.936 5.406 4.470 0.000 0.000 0.302 58 S C -0.839 173.760 174.600 -0.002 0.000 1.096 58 S CA -0.045 58.156 58.200 0.002 0.000 0.953 58 S CB 1.956 65.160 63.200 0.008 0.000 1.107 58 S HN 0.851 nan 8.310 nan 0.000 0.503 85 T N 3.122 117.682 114.554 0.010 0.000 2.956 85 T HA 0.612 4.962 4.350 0.000 0.000 0.312 85 T C -0.014 174.708 174.700 0.036 0.000 1.151 85 T CA -0.043 62.072 62.100 0.024 0.000 1.024 85 T CB 1.866 70.745 68.868 0.017 0.000 1.140 85 T HN 0.832 nan 8.240 nan 0.000 0.473 86 T N 2.494 117.076 114.554 0.048 0.000 2.937 86 T HA 0.444 4.794 4.350 0.000 0.000 0.316 86 T C 0.270 174.971 174.700 0.002 0.000 1.079 86 T CA 0.343 62.476 62.100 0.055 0.000 1.131 86 T CB -0.243 68.671 68.868 0.077 0.000 1.000 86 T HN 0.820 nan 8.240 nan 0.000 0.549 87 V N 1.834 121.764 119.914 0.026 0.000 3.126 87 V HA 0.991 5.111 4.120 0.000 0.000 0.314 87 V C -0.265 175.806 176.094 -0.039 0.000 1.138 87 V CA -0.476 61.824 62.300 -0.000 0.000 1.034 87 V CB 1.846 33.694 31.823 0.043 0.000 1.075 87 V HN 1.053 nan 8.190 nan 0.000 0.442 88 T N 0.635 115.097 114.554 -0.154 0.000 2.868 88 T HA 0.508 4.858 4.350 0.000 0.000 0.306 88 T C -0.376 173.919 174.700 -0.676 0.000 1.224 88 T CA -0.484 61.402 62.100 -0.357 0.000 1.012 88 T CB 1.297 70.125 68.868 -0.068 0.000 1.221 88 T HN 1.156 nan 8.240 nan 0.000 0.499 89 R N 0.836 120.624 120.500 -1.186 0.000 3.301 89 R HA -0.115 4.225 4.340 0.000 0.000 0.249 89 R C -1.773 174.197 176.300 -0.550 0.000 0.964 89 R CA 0.805 56.462 56.100 -0.738 0.000 0.653 89 R CB -2.019 27.970 30.300 -0.519 0.000 1.043 89 R HN 0.682 nan 8.270 nan 0.000 0.454 90 P HA -0.246 nan 4.420 nan 0.000 0.217 90 P C 1.262 178.525 177.300 -0.062 0.000 1.151 90 P CA 2.080 65.085 63.100 -0.159 0.000 0.849 90 P CB 0.040 31.679 31.700 -0.102 0.000 0.787 91 A N -0.238 122.544 122.820 -0.062 0.000 1.940 91 A HA -0.177 4.143 4.320 0.000 0.000 0.219 91 A C 2.278 179.858 177.584 -0.006 0.000 1.176 91 A CA 1.668 53.703 52.037 -0.003 0.000 0.631 91 A CB -1.574 17.441 19.000 0.025 0.000 0.814 91 A HN 0.207 nan 8.150 nan 0.000 0.446 92 L N -1.198 119.972 121.223 -0.089 0.000 2.027 92 L HA 0.064 4.404 4.340 0.000 0.000 0.206 92 L C 1.753 178.704 176.870 0.136 0.000 1.074 92 L CA 1.689 56.486 54.840 -0.071 0.000 0.745 92 L CB -0.560 41.330 42.059 -0.282 0.000 0.898 92 L HN 0.443 nan 8.230 nan 0.000 0.433 93 F N -0.780 119.176 119.950 0.011 0.000 2.693 93 F HA 0.091 4.619 4.527 0.000 0.000 0.303 93 F C 2.169 178.019 175.800 0.083 0.000 1.143 93 F CA -0.457 57.587 58.000 0.074 0.000 1.389 93 F CB -0.155 38.900 39.000 0.092 0.000 1.060 93 F HN 0.138 nan 8.300 nan 0.000 0.535 94 R N 1.394 122.015 120.500 0.203 0.000 2.132 94 R HA -0.252 4.088 4.340 0.000 0.000 0.233 94 R C 2.502 178.870 176.300 0.113 0.000 1.125 94 R CA 2.035 58.206 56.100 0.118 0.000 0.914 94 R CB -0.610 29.735 30.300 0.076 0.000 0.845 94 R HN 0.269 nan 8.270 nan 0.000 0.431 95 A N 0.008 122.901 122.820 0.121 0.000 1.869 95 A HA -0.290 4.030 4.320 0.000 0.000 0.218 95 A C 2.176 179.824 177.584 0.107 0.000 1.203 95 A CA 1.909 54.008 52.037 0.103 0.000 0.638 95 A CB -1.323 17.744 19.000 0.113 0.000 0.831 95 A HN 0.721 nan 8.150 nan 0.000 0.450 96 Y N 0.305 120.622 120.300 0.027 0.000 2.207 96 Y HA -0.157 4.393 4.550 0.000 0.000 0.287 96 Y C 1.941 177.823 175.900 -0.029 0.000 1.156 96 Y CA 1.828 59.915 58.100 -0.023 0.000 1.182 96 Y CB -0.317 38.092 38.460 -0.085 0.000 0.979 96 Y HN 0.232 nan 8.280 nan 0.000 0.521 97 L N -0.913 120.263 121.223 -0.078 0.000 2.156 97 L HA -0.182 4.158 4.340 0.000 0.000 0.208 97 L C 2.813 179.584 176.870 -0.165 0.000 1.095 97 L CA 0.867 55.611 54.840 -0.160 0.000 0.770 97 L CB -0.871 41.191 42.059 0.005 0.000 0.914 97 L HN 0.382 nan 8.230 nan 0.000 0.439 98 L N -0.891 120.272 121.223 -0.099 0.000 2.049 98 L HA -0.129 4.211 4.340 0.000 0.000 0.203 98 L C 2.447 179.242 176.870 -0.126 0.000 1.074 98 L CA 2.107 56.892 54.840 -0.091 0.000 0.749 98 L CB -1.392 40.643 42.059 -0.040 0.000 0.907 98 L HN 0.340 nan 8.230 nan 0.000 0.439 99 E N -1.214 118.917 120.200 -0.116 0.000 2.253 99 E HA -0.319 4.031 4.350 0.000 0.000 0.202 99 E C 2.163 178.658 176.600 -0.175 0.000 1.014 99 E CA 1.862 58.194 56.400 -0.113 0.000 0.823 99 E CB 0.120 29.775 29.700 -0.075 0.000 0.736 99 E HN 0.810 nan 8.360 nan 0.000 0.478 100 Q N -1.486 118.152 119.800 -0.271 0.000 2.378 100 Q HA 0.042 4.382 4.340 0.000 0.000 0.216 100 Q C 2.201 178.072 176.000 -0.216 0.000 0.892 100 Q CA 0.669 56.301 55.803 -0.285 0.000 0.931 100 Q CB 0.634 29.100 28.738 -0.453 0.000 1.086 100 Q HN 0.380 nan 8.270 nan 0.000 0.528 101 L N 1.672 122.781 121.223 -0.191 0.000 1.982 101 L HA -0.136 4.204 4.340 0.000 0.000 0.206 101 L C 2.040 178.828 176.870 -0.138 0.000 1.078 101 L CA 2.365 57.115 54.840 -0.150 0.000 0.749 101 L CB -2.120 39.859 42.059 -0.133 0.000 0.894 101 L HN 0.399 nan 8.230 nan 0.000 0.436 102 N N 1.205 119.796 118.700 -0.182 0.000 2.364 102 N HA -0.070 4.670 4.740 0.000 0.000 0.183 102 N C 1.577 176.929 175.510 -0.263 0.000 1.022 102 N CA 2.047 54.905 53.050 -0.319 0.000 0.883 102 N CB -0.768 37.417 38.487 -0.504 0.000 0.965 102 N HN 0.716 nan 8.380 nan 0.000 0.438 103 L N -0.019 121.111 121.223 -0.155 0.000 2.749 103 L HA 0.224 4.564 4.340 0.000 0.000 0.245 103 L C 1.930 178.767 176.870 -0.056 0.000 1.156 103 L CA 0.667 55.457 54.840 -0.083 0.000 0.890 103 L CB -1.182 40.824 42.059 -0.089 0.000 1.036 103 L HN 0.220 nan 8.230 nan 0.000 0.441 104 V N -3.429 116.455 119.914 -0.050 0.000 3.305 104 V HA 0.007 4.127 4.120 0.000 0.000 0.247 104 V C 1.974 178.133 176.094 0.110 0.000 1.426 104 V CA 0.421 62.691 62.300 -0.050 0.000 1.162 104 V CB -0.317 31.413 31.823 -0.155 0.000 0.961 104 V HN 0.580 nan 8.190 nan 0.000 0.449 105 Y N 1.916 122.190 120.300 -0.043 0.000 2.184 105 Y HA -0.090 4.460 4.550 0.000 0.000 0.290 105 Y C 2.260 178.272 175.900 0.188 0.000 1.129 105 Y CA 1.898 60.023 58.100 0.042 0.000 1.144 105 Y CB -0.374 38.084 38.460 -0.002 0.000 0.995 105 Y HN 0.416 nan 8.280 nan 0.000 0.513 106 H N -0.234 118.856 119.070 0.032 0.000 2.574 106 H HA 0.049 4.605 4.556 0.000 0.000 0.277 106 H C -0.059 175.252 175.328 -0.028 0.000 1.058 106 H CA 0.505 56.521 56.048 -0.052 0.000 1.171 106 H CB -0.123 29.655 29.762 0.027 0.000 1.304 106 H HN 0.494 nan 8.280 nan 0.000 0.620 107 D N -2.451 118.029 120.400 0.133 0.000 2.672 107 D HA -0.075 4.565 4.640 0.000 0.000 0.321 107 D C 0.006 176.343 176.300 0.062 0.000 1.496 107 D CA -0.204 53.855 54.000 0.099 0.000 0.901 107 D CB -0.721 40.178 40.800 0.165 0.000 1.441 107 D HN 0.227 nan 8.370 nan 0.000 0.423 108 Y N 0.550 120.809 120.300 -0.070 0.000 2.617 108 Y HA 0.388 4.938 4.550 0.000 0.000 0.280 108 Y C 1.624 177.461 175.900 -0.106 0.000 1.005 108 Y CA 0.065 58.122 58.100 -0.072 0.000 1.194 108 Y CB 1.079 39.507 38.460 -0.053 0.000 1.405 108 Y HN 0.117 nan 8.280 nan 0.000 0.580 109 G N 1.715 110.501 108.800 -0.024 0.000 2.356 109 G HA2 -0.105 3.855 3.960 0.000 0.000 0.296 109 G HA3 -0.105 3.855 3.960 0.000 0.000 0.296 109 G C 0.204 175.022 174.900 -0.135 0.000 1.022 109 G CA 0.386 45.413 45.100 -0.123 0.000 0.961 109 G HN 0.644 nan 8.290 nan 0.000 0.510 110 A N 0.490 123.290 122.820 -0.034 0.000 2.303 110 A HA 0.785 5.105 4.320 0.000 0.000 0.317 110 A C 0.302 177.827 177.584 -0.098 0.000 1.149 110 A CA -0.642 51.286 52.037 -0.181 0.000 0.822 110 A CB 0.677 19.650 19.000 -0.045 0.000 1.131 110 A HN 0.514 nan 8.150 nan 0.000 0.493 111 H N 0.897 120.051 119.070 0.139 0.000 2.502 111 H HA 0.573 5.129 4.556 0.000 0.000 0.338 111 H C -0.440 174.907 175.328 0.032 0.000 1.155 111 H CA -0.635 55.468 56.048 0.093 0.000 1.237 111 H CB 1.304 31.112 29.762 0.076 0.000 1.534 111 H HN 0.663 nan 8.280 nan 0.000 0.523 112 I N -1.209 119.427 120.570 0.111 0.000 2.439 112 I HA 0.579 4.749 4.170 0.000 0.000 0.283 112 I C -0.239 175.899 176.117 0.034 0.000 1.023 112 I CA -1.175 60.149 61.300 0.040 0.000 1.100 112 I CB 1.727 39.718 38.000 -0.015 0.000 1.238 112 I HN 0.479 nan 8.210 nan 0.000 0.445 113 A N 6.316 129.160 122.820 0.040 0.000 3.157 113 A HA 0.421 4.741 4.320 0.000 0.000 0.276 113 A C 0.214 177.814 177.584 0.027 0.000 1.524 113 A CA -0.459 51.596 52.037 0.031 0.000 1.236 113 A CB -0.128 18.894 19.000 0.036 0.000 1.173 113 A HN 0.786 nan 8.150 nan 0.000 0.595 114 V N 2.279 122.207 119.914 0.023 0.000 2.644 114 V HA 0.227 4.347 4.120 0.000 0.000 0.305 114 V C 0.305 176.423 176.094 0.040 0.000 1.053 114 V CA 1.519 63.838 62.300 0.032 0.000 1.186 114 V CB 0.067 31.907 31.823 0.028 0.000 0.895 114 V HN 0.988 nan 8.190 nan 0.000 0.490 115 E N 5.723 125.955 120.200 0.054 0.000 2.109 115 E HA 0.778 5.128 4.350 0.000 0.000 0.168 115 E C -0.958 175.693 176.600 0.084 0.000 1.133 115 E CA -0.663 55.773 56.400 0.060 0.000 0.857 115 E CB 1.342 31.073 29.700 0.052 0.000 2.101 115 E HN 0.841 nan 8.360 nan 0.000 0.480 116 A N 1.096 123.971 122.820 0.092 0.000 2.304 116 A HA 0.577 4.897 4.320 0.000 0.000 0.323 116 A C 0.022 177.706 177.584 0.167 0.000 1.195 116 A CA -0.206 51.903 52.037 0.121 0.000 0.826 116 A CB 0.908 19.961 19.000 0.088 0.000 1.184 116 A HN 0.582 nan 8.150 nan 0.000 0.496 117 S N 1.459 117.277 115.700 0.197 0.000 2.686 117 S HA 0.326 4.797 4.470 0.000 0.000 0.270 117 S C 0.168 174.942 174.600 0.291 0.000 1.194 117 S CA -0.369 57.953 58.200 0.204 0.000 0.990 117 S CB 0.185 63.531 63.200 0.244 0.000 1.029 117 S HN 0.715 nan 8.310 nan 0.000 0.560 118 H N 0.012 119.004 119.070 -0.130 0.000 2.524 118 H HA 0.279 4.835 4.556 0.000 0.000 0.297 118 H C -0.601 174.498 175.328 -0.382 0.000 1.115 118 H CA -0.429 55.486 56.048 -0.221 0.000 1.027 118 H CB -0.025 29.591 29.762 -0.243 0.000 1.591 118 H HN 0.474 nan 8.280 nan 0.000 0.543 119 H N 0.867 120.103 119.070 0.277 0.000 2.906 119 H HA 0.181 4.737 4.556 0.000 0.000 0.324 119 H C -0.173 175.353 175.328 0.330 0.000 0.973 119 H CA -0.525 55.691 56.048 0.280 0.000 1.321 119 H CB 1.165 31.092 29.762 0.274 0.000 1.535 119 H HN 0.472 nan 8.280 nan 0.000 0.518 120 E N 3.077 123.496 120.200 0.365 0.000 2.354 120 E HA 0.213 4.563 4.350 0.000 0.000 0.269 120 E C 0.353 177.081 176.600 0.213 0.000 1.036 120 E CA -0.463 56.105 56.400 0.281 0.000 0.876 120 E CB 1.704 31.563 29.700 0.264 0.000 1.009 120 E HN 0.436 nan 8.360 nan 0.000 0.416 121 I N 4.492 125.028 120.570 -0.056 0.000 2.533 121 I HA 0.069 4.239 4.170 0.000 0.000 0.284 121 I C -2.074 174.048 176.117 0.009 0.000 1.109 121 I CA -1.897 59.263 61.300 -0.233 0.000 1.412 121 I CB 0.230 37.932 38.000 -0.497 0.000 1.396 121 I HN 0.142 nan 8.210 nan 0.000 0.543 122 P HA -0.047 nan 4.420 nan 0.000 0.267 122 P C 0.159 177.378 177.300 -0.135 0.000 1.205 122 P CA -0.036 63.056 63.100 -0.013 0.000 0.765 122 P CB 0.286 31.958 31.700 -0.046 0.000 0.828 123 Y N 5.288 125.485 120.300 -0.172 0.000 2.207 123 Y HA -0.086 4.464 4.550 0.000 0.000 0.287 123 Y C -1.108 174.662 175.900 -0.218 0.000 1.156 123 Y CA 1.139 59.109 58.100 -0.216 0.000 1.182 123 Y CB -2.908 35.383 38.460 -0.282 0.000 0.979 123 Y HN 0.334 nan 8.280 nan 0.000 0.521 124 P HA -0.162 nan 4.420 nan 0.000 0.222 124 P C 0.611 177.716 177.300 -0.326 0.000 1.142 124 P CA 1.718 64.473 63.100 -0.574 0.000 0.788 124 P CB -0.277 30.933 31.700 -0.817 0.000 0.767 125 Y N -1.629 118.610 120.300 -0.102 0.000 2.490 125 Y HA -0.002 4.548 4.550 0.000 0.000 0.285 125 Y C 2.116 177.997 175.900 -0.030 0.000 1.117 125 Y CA 0.127 58.201 58.100 -0.043 0.000 1.262 125 Y CB -1.307 37.162 38.460 0.015 0.000 1.043 125 Y HN -0.133 nan 8.280 nan 0.000 0.553 126 V N -2.402 117.562 119.914 0.084 0.000 3.306 126 V HA 0.015 4.135 4.120 0.000 0.000 0.264 126 V C 1.000 177.096 176.094 0.004 0.000 1.149 126 V CA 0.709 63.020 62.300 0.018 0.000 1.143 126 V CB -0.494 31.310 31.823 -0.032 0.000 0.767 126 V HN 0.121 nan 8.190 nan 0.000 0.476 127 I N 2.513 123.092 120.570 0.015 0.000 2.571 127 I HA 0.262 4.432 4.170 0.000 0.000 0.282 127 I C -0.197 175.924 176.117 0.007 0.000 1.085 127 I CA -0.515 60.787 61.300 0.003 0.000 1.677 127 I CB -1.793 36.212 38.000 0.008 0.000 1.460 127 I HN 0.274 nan 8.210 nan 0.000 0.693 128 D N 3.682 124.088 120.400 0.011 0.000 2.518 128 D HA 0.318 4.958 4.640 0.000 0.000 0.270 128 D C 1.189 177.493 176.300 0.008 0.000 1.338 128 D CA 1.432 55.441 54.000 0.015 0.000 0.983 128 D CB 0.390 41.198 40.800 0.013 0.000 1.126 128 D HN 0.732 nan 8.370 nan 0.000 0.543 129 G N 1.313 110.119 108.800 0.009 0.000 2.344 129 G HA2 -0.126 3.834 3.960 0.000 0.000 0.215 129 G HA3 -0.126 3.834 3.960 0.000 0.000 0.215 129 G C 0.008 174.911 174.900 0.004 0.000 1.293 129 G CA -0.011 45.093 45.100 0.006 0.000 1.305 129 G HN 0.628 nan 8.290 nan 0.000 0.484 130 S N -0.222 115.477 115.700 -0.000 0.000 2.726 130 S HA 0.816 5.286 4.470 0.000 0.000 0.308 130 S C -0.404 174.193 174.600 -0.006 0.000 1.115 130 S CA 0.745 58.944 58.200 -0.002 0.000 0.965 130 S CB 1.509 64.708 63.200 -0.002 0.000 1.145 130 S HN 2.089 nan 8.310 nan 0.000 0.532 131 A N 2.328 125.144 122.820 -0.007 0.000 2.363 131 A HA 0.527 4.847 4.320 0.000 0.000 0.296 131 A C -0.597 176.981 177.584 -0.010 0.000 1.237 131 A CA -0.580 51.453 52.037 -0.008 0.000 0.773 131 A CB 0.202 19.201 19.000 -0.002 0.000 1.153 131 A HN 0.909 nan 8.150 nan 0.000 0.473 132 L N 4.417 125.631 121.223 -0.015 0.000 2.638 132 L HA 0.204 4.544 4.340 0.000 0.000 0.273 132 L C 1.033 177.893 176.870 -0.017 0.000 1.147 132 L CA -0.113 54.718 54.840 -0.016 0.000 0.941 132 L CB 0.119 42.166 42.059 -0.020 0.000 1.251 132 L HN 0.831 nan 8.230 nan 0.000 0.479 133 T N 2.720 117.267 114.554 -0.011 0.000 2.795 133 T HA 0.384 4.734 4.350 0.000 0.000 0.314 133 T C 0.148 174.843 174.700 -0.010 0.000 1.069 133 T CA -0.624 61.471 62.100 -0.009 0.000 1.071 133 T CB 1.123 69.990 68.868 -0.003 0.000 0.988 133 T HN 0.434 nan 8.240 nan 0.000 0.543 134 L N 0.360 121.579 121.223 -0.006 0.000 2.177 134 L HA 0.583 4.923 4.340 0.000 0.000 0.255 134 L C 0.379 177.252 176.870 0.006 0.000 1.065 134 L CA -1.073 53.767 54.840 -0.001 0.000 0.982 134 L CB 0.515 42.574 42.059 -0.001 0.000 1.559 134 L HN 0.877 nan 8.230 nan 0.000 0.492 135 D N -1.045 119.363 120.400 0.013 0.000 2.432 135 D HA 0.239 4.879 4.640 0.000 0.000 0.258 135 D C 0.561 176.875 176.300 0.023 0.000 1.146 135 D CA -0.590 53.419 54.000 0.016 0.000 1.015 135 D CB 1.126 41.935 40.800 0.016 0.000 1.107 135 D HN 0.361 nan 8.370 nan 0.000 0.529 136 R N -0.093 120.421 120.500 0.023 0.000 2.105 136 R HA -0.106 4.234 4.340 0.000 0.000 0.239 136 R C 2.341 178.664 176.300 0.038 0.000 1.135 136 R CA 1.580 57.696 56.100 0.027 0.000 0.967 136 R CB -0.305 30.009 30.300 0.023 0.000 0.861 136 R HN 0.387 nan 8.270 nan 0.000 0.442 137 S N 0.204 115.929 115.700 0.042 0.000 2.368 137 S HA -0.063 4.407 4.470 0.000 0.000 0.224 137 S C 1.894 176.546 174.600 0.088 0.000 1.029 137 S CA 0.973 59.209 58.200 0.059 0.000 0.988 137 S CB -0.009 63.222 63.200 0.051 0.000 0.838 137 S HN 0.171 nan 8.310 nan 0.000 0.462 138 M N 1.918 121.566 119.600 0.080 0.000 2.117 138 M HA -0.050 4.430 4.480 0.000 0.000 0.262 138 M C 2.479 178.834 176.300 0.091 0.000 1.065 138 M CA 1.523 56.892 55.300 0.114 0.000 1.114 138 M CB -1.844 30.801 32.600 0.075 0.000 1.361 138 M HN 0.455 nan 8.290 nan 0.000 0.408 139 S N 0.519 116.248 115.700 0.048 0.000 2.399 139 S HA -0.031 4.439 4.470 0.000 0.000 0.231 139 S C 2.082 176.710 174.600 0.047 0.000 1.022 139 S CA 1.136 59.353 58.200 0.028 0.000 0.983 139 S CB -0.741 62.478 63.200 0.031 0.000 0.803 139 S HN 0.441 nan 8.310 nan 0.000 0.480 140 A N 1.688 124.545 122.820 0.061 0.000 2.015 140 A HA 0.304 4.624 4.320 0.000 0.000 0.219 140 A C 2.280 179.910 177.584 0.077 0.000 1.163 140 A CA 1.247 53.319 52.037 0.060 0.000 0.646 140 A CB -1.434 17.599 19.000 0.055 0.000 0.806 140 A HN 0.622 nan 8.150 nan 0.000 0.448 141 G N -0.220 108.657 108.800 0.128 0.000 2.421 141 G HA2 -0.061 3.899 3.960 0.000 0.000 0.217 141 G HA3 -0.061 3.899 3.960 0.000 0.000 0.217 141 G C 1.499 176.447 174.900 0.080 0.000 1.143 141 G CA 0.820 46.052 45.100 0.221 0.000 0.784 141 G HN 0.424 nan 8.290 nan 0.000 0.541 142 L N 0.422 121.626 121.223 -0.032 0.000 2.046 142 L HA -0.089 4.251 4.340 0.000 0.000 0.208 142 L C 3.148 180.079 176.870 0.102 0.000 1.077 142 L CA 1.506 56.261 54.840 -0.141 0.000 0.747 142 L CB -0.781 41.011 42.059 -0.445 0.000 0.896 142 L HN 0.149 nan 8.230 nan 0.000 0.432 143 T N -0.947 113.670 114.554 0.106 0.000 2.701 143 T HA -0.210 4.140 4.350 0.000 0.000 0.263 143 T C 1.944 176.661 174.700 0.029 0.000 1.040 143 T CA 1.147 63.316 62.100 0.113 0.000 1.147 143 T CB -0.174 68.737 68.868 0.071 0.000 0.865 143 T HN 0.195 nan 8.240 nan 0.000 0.426 144 R N -0.241 120.224 120.500 -0.058 0.000 2.328 144 R HA -0.012 4.328 4.340 0.000 0.000 0.200 144 R C 1.222 177.199 176.300 -0.539 0.000 0.983 144 R CA 0.691 56.641 56.100 -0.251 0.000 1.062 144 R CB 0.067 30.193 30.300 -0.291 0.000 0.956 144 R HN 0.506 nan 8.270 nan 0.000 0.479 145 H N -2.619 116.419 119.070 -0.053 0.000 2.998 145 H HA 0.119 4.675 4.556 0.000 0.000 0.223 145 H C -0.253 174.853 175.328 -0.371 0.000 0.906 145 H CA 0.104 56.016 56.048 -0.227 0.000 1.014 145 H CB 0.373 29.912 29.762 -0.371 0.000 1.389 145 H HN -0.068 nan 8.280 nan 0.000 0.467 146 F N 2.500 122.428 119.950 -0.037 0.000 2.461 146 F HA 0.429 4.956 4.527 0.000 0.000 0.332 146 F C -1.775 174.039 175.800 0.022 0.000 1.073 146 F CA -2.441 55.528 58.000 -0.053 0.000 1.017 146 F CB 0.359 39.250 39.000 -0.182 0.000 1.301 146 F HN -0.165 nan 8.300 nan 0.000 0.492 147 P HA 0.194 nan 4.420 nan 0.000 0.282 147 P C -0.759 176.609 177.300 0.112 0.000 1.262 147 P CA -0.133 63.044 63.100 0.128 0.000 0.773 147 P CB 1.156 32.901 31.700 0.075 0.000 0.879 148 T N -0.328 114.255 114.554 0.049 0.000 2.804 148 T HA 0.425 4.775 4.350 0.000 0.000 0.272 148 T C 0.147 174.811 174.700 -0.059 0.000 0.986 148 T CA -0.589 61.458 62.100 -0.089 0.000 0.999 148 T CB 0.081 68.915 68.868 -0.056 0.000 1.307 148 T HN 0.216 nan 8.240 nan 0.000 0.586 149 T N 2.072 116.562 114.554 -0.106 0.000 2.919 149 T HA 0.331 4.681 4.350 0.000 0.000 0.302 149 T C -0.260 174.451 174.700 0.019 0.000 1.031 149 T CA -0.254 61.836 62.100 -0.016 0.000 1.127 149 T CB 0.302 69.158 68.868 -0.020 0.000 0.952 149 T HN 0.548 nan 8.240 nan 0.000 0.540 150 E N 3.141 123.369 120.200 0.046 0.000 2.325 150 E HA 0.173 4.523 4.350 0.000 0.000 0.248 150 E C 0.564 177.173 176.600 0.014 0.000 0.912 150 E CA -0.448 55.973 56.400 0.035 0.000 0.782 150 E CB 0.943 30.676 29.700 0.055 0.000 1.264 150 E HN 0.346 nan 8.360 nan 0.000 0.417 151 L N 1.259 122.482 121.223 -0.000 0.000 1.989 151 L HA -0.045 4.295 4.340 0.000 0.000 0.211 151 L C 1.420 178.277 176.870 -0.021 0.000 1.071 151 L CA 1.355 56.179 54.840 -0.026 0.000 0.749 151 L CB -1.864 40.183 42.059 -0.019 0.000 0.890 151 L HN 0.424 nan 8.230 nan 0.000 0.431 152 A N 2.105 124.924 122.820 -0.002 0.000 2.897 152 A HA 0.201 4.521 4.320 0.000 0.000 0.287 152 A C 0.700 178.290 177.584 0.011 0.000 1.748 152 A CA -0.102 51.938 52.037 0.004 0.000 1.397 152 A CB -1.031 17.976 19.000 0.013 0.000 1.049 152 A HN 0.594 nan 8.150 nan 0.000 0.592 174 F N -0.067 119.978 119.950 0.157 0.000 2.243 174 F HA -0.180 4.347 4.527 0.000 0.000 0.461 174 F C -0.214 175.586 175.800 -0.000 0.000 1.214 174 F CA 0.420 58.435 58.000 0.025 0.000 1.494 174 F CB -0.726 38.289 39.000 0.025 0.000 2.318 174 F HN 0.922 nan 8.300 nan 0.000 0.749 175 D N 2.410 122.888 120.400 0.129 0.000 2.341 175 D HA 0.551 5.191 4.640 0.000 0.000 0.245 175 D C 1.094 177.316 176.300 -0.129 0.000 1.106 175 D CA 0.141 54.129 54.000 -0.020 0.000 0.905 175 D CB 1.782 42.533 40.800 -0.081 0.000 1.202 175 D HN 0.381 nan 8.370 nan 0.000 0.426 176 A N 2.837 125.500 122.820 -0.262 0.000 1.944 176 A HA -0.337 3.983 4.320 0.000 0.000 0.222 176 A C 2.481 179.724 177.584 -0.569 0.000 1.237 176 A CA 3.573 55.280 52.037 -0.550 0.000 0.668 176 A CB -1.692 16.652 19.000 -1.094 0.000 0.830 176 A HN 0.795 nan 8.150 nan 0.000 0.471 177 R N -0.871 119.364 120.500 -0.442 0.000 2.073 177 R HA -0.087 4.253 4.340 0.000 0.000 0.234 177 R C 2.286 178.516 176.300 -0.116 0.000 1.134 177 R CA 1.884 57.872 56.100 -0.187 0.000 0.952 177 R CB -1.070 29.193 30.300 -0.062 0.000 0.850 177 R HN 0.575 nan 8.270 nan 0.000 0.433 178 R N 0.680 121.111 120.500 -0.115 0.000 2.092 178 R HA -0.023 4.317 4.340 0.000 0.000 0.231 178 R C 2.204 178.443 176.300 -0.101 0.000 1.119 178 R CA 1.763 57.811 56.100 -0.087 0.000 0.970 178 R CB -0.816 29.443 30.300 -0.068 0.000 0.864 178 R HN 0.378 nan 8.270 nan 0.000 0.440 179 V N 1.362 121.184 119.914 -0.155 0.000 2.358 179 V HA -0.197 3.923 4.120 0.000 0.000 0.246 179 V C 1.994 177.966 176.094 -0.203 0.000 1.047 179 V CA 1.990 64.187 62.300 -0.171 0.000 1.035 179 V CB -0.456 31.338 31.823 -0.049 0.000 0.658 179 V HN 0.236 nan 8.190 nan 0.000 0.452 180 D N -0.646 119.577 120.400 -0.295 0.000 2.144 180 D HA -0.157 4.483 4.640 0.000 0.000 0.200 180 D C 1.896 177.859 176.300 -0.562 0.000 0.978 180 D CA 1.080 54.764 54.000 -0.526 0.000 0.833 180 D CB -0.152 40.146 40.800 -0.837 0.000 0.961 180 D HN 0.445 nan 8.370 nan 0.000 0.470 181 F N 1.584 121.257 119.950 -0.462 0.000 2.095 181 F HA -0.223 4.304 4.527 0.000 0.000 0.298 181 F C 2.394 178.059 175.800 -0.225 0.000 1.104 181 F CA 1.490 59.395 58.000 -0.158 0.000 1.232 181 F CB -0.135 38.845 39.000 -0.035 0.000 0.987 181 F HN -0.164 nan 8.300 nan 0.000 0.475 182 S N 0.622 116.255 115.700 -0.111 0.000 2.428 182 S HA -0.033 4.437 4.470 0.000 0.000 0.230 182 S C 2.020 176.391 174.600 -0.382 0.000 1.014 182 S CA 0.979 58.968 58.200 -0.352 0.000 0.957 182 S CB -0.341 62.824 63.200 -0.058 0.000 0.784 182 S HN 0.355 nan 8.310 nan 0.000 0.499 183 L N 1.047 122.103 121.223 -0.278 0.000 2.109 183 L HA -0.045 4.295 4.340 0.000 0.000 0.207 183 L C 2.792 179.538 176.870 -0.207 0.000 1.086 183 L CA 1.018 55.723 54.840 -0.225 0.000 0.760 183 L CB -0.719 41.220 42.059 -0.199 0.000 0.910 183 L HN 0.305 nan 8.230 nan 0.000 0.437 184 A N 0.593 123.278 122.820 -0.225 0.000 1.851 184 A HA -0.243 4.077 4.320 0.000 0.000 0.216 184 A C 2.382 179.827 177.584 -0.233 0.000 1.195 184 A CA 1.833 53.774 52.037 -0.160 0.000 0.622 184 A CB -0.541 18.414 19.000 -0.075 0.000 0.831 184 A HN 0.295 nan 8.150 nan 0.000 0.444 185 R N -0.779 119.468 120.500 -0.421 0.000 2.073 185 R HA -0.005 4.335 4.340 0.000 0.000 0.234 185 R C 2.190 178.407 176.300 -0.137 0.000 1.134 185 R CA 1.294 57.138 56.100 -0.427 0.000 0.952 185 R CB -0.577 29.327 30.300 -0.661 0.000 0.850 185 R HN 0.518 nan 8.270 nan 0.000 0.433 186 L N 0.750 121.887 121.223 -0.143 0.000 2.051 186 L HA -0.306 4.034 4.340 0.000 0.000 0.214 186 L C 2.862 179.795 176.870 0.106 0.000 1.076 186 L CA 1.620 56.480 54.840 0.033 0.000 0.758 186 L CB -0.325 41.648 42.059 -0.144 0.000 0.890 186 L HN 0.268 nan 8.230 nan 0.000 0.433 187 R N -1.126 119.395 120.500 0.035 0.000 2.070 187 R HA -0.239 4.101 4.340 0.000 0.000 0.233 187 R C 2.518 178.835 176.300 0.027 0.000 1.137 187 R CA 1.745 57.878 56.100 0.054 0.000 0.945 187 R CB -0.580 29.734 30.300 0.023 0.000 0.845 187 R HN 0.460 nan 8.270 nan 0.000 0.430 188 H N -0.261 118.756 119.070 -0.088 0.000 2.289 188 H HA -0.201 4.355 4.556 0.000 0.000 0.296 188 H C 1.722 177.032 175.328 -0.030 0.000 1.091 188 H CA 2.332 58.316 56.048 -0.107 0.000 1.274 188 H CB -0.346 29.252 29.762 -0.274 0.000 1.364 188 H HN 0.261 nan 8.280 nan 0.000 0.490 189 Y N 0.725 121.159 120.300 0.224 0.000 2.181 189 Y HA -0.171 4.379 4.550 0.000 0.000 0.288 189 Y C 3.149 179.079 175.900 0.050 0.000 1.146 189 Y CA 2.022 60.226 58.100 0.173 0.000 1.164 189 Y CB -0.678 37.879 38.460 0.161 0.000 0.982 189 Y HN 0.430 nan 8.280 nan 0.000 0.515 190 T N -4.538 110.101 114.554 0.141 0.000 3.051 190 T HA 0.270 4.621 4.350 0.000 0.000 0.255 190 T C 1.751 176.156 174.700 -0.491 0.000 1.085 190 T CA 0.558 62.619 62.100 -0.066 0.000 1.109 190 T CB -0.352 68.601 68.868 0.142 0.000 0.921 190 T HN 0.454 nan 8.240 nan 0.000 0.488 191 G N 1.687 110.076 108.800 -0.685 0.000 2.198 191 G HA2 -0.143 3.817 3.960 0.000 0.000 0.257 191 G HA3 -0.143 3.817 3.960 0.000 0.000 0.257 191 G C 0.169 174.720 174.900 -0.582 0.000 1.042 191 G CA 0.662 45.009 45.100 -1.255 0.000 0.791 191 G HN 1.427 nan 8.290 nan 0.000 0.502 192 T N -3.219 111.169 114.554 -0.276 0.000 2.868 192 T HA 0.736 5.086 4.350 0.000 0.000 0.306 192 T C -3.330 171.398 174.700 0.046 0.000 1.224 192 T CA -1.507 60.505 62.100 -0.147 0.000 1.012 192 T CB 3.277 72.061 68.868 -0.140 0.000 1.221 192 T HN 0.001 nan 8.240 nan 0.000 0.499 193 P HA 0.292 nan 4.420 nan 0.000 0.274 193 P C 1.096 178.603 177.300 0.345 0.000 1.231 193 P CA -0.573 62.639 63.100 0.188 0.000 0.790 193 P CB 0.603 32.456 31.700 0.255 0.000 0.951 194 V N 1.520 121.589 119.914 0.258 0.000 2.759 194 V HA -0.191 3.929 4.120 0.000 0.000 0.256 194 V C 1.767 178.018 176.094 0.262 0.000 1.080 194 V CA 1.784 64.227 62.300 0.238 0.000 1.101 194 V CB -1.222 30.612 31.823 0.018 0.000 0.698 194 V HN 0.551 nan 8.190 nan 0.000 0.477 195 E N -0.235 120.089 120.200 0.207 0.000 2.150 195 E HA -0.156 4.194 4.350 0.000 0.000 0.193 195 E C 2.041 178.654 176.600 0.021 0.000 0.985 195 E CA 1.077 57.528 56.400 0.084 0.000 0.814 195 E CB -0.297 29.390 29.700 -0.022 0.000 0.752 195 E HN 0.754 nan 8.360 nan 0.000 0.466 196 H N -1.107 117.982 119.070 0.032 0.000 2.502 196 H HA 0.102 4.658 4.556 0.000 0.000 0.283 196 H C -0.196 174.904 175.328 -0.379 0.000 1.015 196 H CA -0.000 55.987 56.048 -0.101 0.000 1.298 196 H CB -0.246 29.463 29.762 -0.088 0.000 1.411 196 H HN 0.043 nan 8.280 nan 0.000 0.556 197 F N 2.522 122.209 119.950 -0.437 0.000 2.593 197 F HA -0.080 4.447 4.527 0.000 0.000 0.393 197 F C 0.906 176.688 175.800 -0.029 0.000 1.037 197 F CA 0.257 58.041 58.000 -0.359 0.000 1.195 197 F CB 0.382 39.314 39.000 -0.113 0.000 1.034 197 F HN 0.150 nan 8.300 nan 0.000 0.552 198 Q N 6.531 126.473 119.800 0.237 0.000 2.256 198 Q HA 0.204 4.544 4.340 0.000 0.000 0.232 198 Q C -1.461 174.686 176.000 0.245 0.000 0.965 198 Q CA -1.835 54.132 55.803 0.272 0.000 0.908 198 Q CB 0.494 29.438 28.738 0.343 0.000 1.209 198 Q HN 0.309 nan 8.270 nan 0.000 0.489 199 P HA 0.055 nan 4.420 nan 0.000 0.245 199 P C -0.526 176.570 177.300 -0.341 0.000 1.206 199 P CA 0.634 63.663 63.100 -0.119 0.000 0.781 199 P CB 0.344 31.887 31.700 -0.262 0.000 0.994 200 F N 1.184 121.214 119.950 0.133 0.000 2.366 200 F HA 0.303 4.830 4.527 0.000 0.000 0.366 200 F C 0.502 176.358 175.800 0.094 0.000 1.096 200 F CA -1.353 56.714 58.000 0.110 0.000 1.060 200 F CB 1.492 40.563 39.000 0.118 0.000 1.282 200 F HN -0.291 nan 8.300 nan 0.000 0.450 201 V N 4.384 124.393 119.914 0.158 0.000 2.732 201 V HA 0.741 4.861 4.120 0.000 0.000 0.310 201 V C -1.344 174.652 176.094 -0.163 0.000 1.053 201 V CA -0.642 61.656 62.300 -0.005 0.000 0.957 201 V CB 1.863 33.639 31.823 -0.077 0.000 1.018 201 V HN 0.501 nan 8.190 nan 0.000 0.452 202 L N 5.440 126.503 121.223 -0.268 0.000 2.341 202 L HA 0.661 5.001 4.340 0.000 0.000 0.278 202 L C -0.827 175.866 176.870 -0.294 0.000 1.005 202 L CA -0.170 54.518 54.840 -0.253 0.000 0.818 202 L CB 1.560 43.495 42.059 -0.205 0.000 1.259 202 L HN 0.663 nan 8.230 nan 0.000 0.418 203 F N 1.411 121.343 119.950 -0.029 0.000 2.427 203 F HA 0.710 5.237 4.527 0.000 0.000 0.346 203 F C 0.644 176.402 175.800 -0.070 0.000 1.120 203 F CA -0.732 57.231 58.000 -0.060 0.000 1.033 203 F CB 1.877 40.812 39.000 -0.108 0.000 1.126 203 F HN 0.473 nan 8.300 nan 0.000 0.462 204 T N -1.234 113.410 114.554 0.151 0.000 2.916 204 T HA 0.435 4.785 4.350 0.000 0.000 0.292 204 T C -0.063 174.689 174.700 0.088 0.000 1.064 204 T CA -0.963 61.154 62.100 0.029 0.000 1.011 204 T CB 1.855 70.712 68.868 -0.019 0.000 1.152 204 T HN 0.691 nan 8.240 nan 0.000 0.510 205 N N -0.781 117.968 118.700 0.083 0.000 2.241 205 N HA 0.149 4.889 4.740 0.000 0.000 0.238 205 N C -0.975 174.730 175.510 0.325 0.000 1.244 205 N CA -0.734 52.427 53.050 0.185 0.000 0.880 205 N CB 0.717 39.285 38.487 0.136 0.000 1.179 205 N HN 0.664 nan 8.380 nan 0.000 0.513 206 Y N 1.797 122.161 120.300 0.107 0.000 2.331 206 Y HA 0.101 4.651 4.550 0.000 0.000 0.326 206 Y C 1.238 177.273 175.900 0.223 0.000 1.020 206 Y CA -0.901 57.298 58.100 0.165 0.000 1.136 206 Y CB 1.729 40.332 38.460 0.239 0.000 1.157 206 Y HN 0.115 nan 8.280 nan 0.000 0.444 207 T N 0.895 115.561 114.554 0.187 0.000 2.929 207 T HA -0.219 4.131 4.350 0.000 0.000 0.271 207 T C 1.710 176.330 174.700 -0.133 0.000 1.085 207 T CA 1.324 63.452 62.100 0.047 0.000 1.125 207 T CB -0.093 68.623 68.868 -0.254 0.000 0.874 207 T HN 0.613 nan 8.240 nan 0.000 0.494 208 R N 0.464 120.699 120.500 -0.442 0.000 2.091 208 R HA -0.067 4.273 4.340 0.000 0.000 0.238 208 R C 1.885 178.063 176.300 -0.203 0.000 1.136 208 R CA 1.506 57.305 56.100 -0.502 0.000 0.959 208 R CB -1.303 28.365 30.300 -1.053 0.000 0.856 208 R HN 0.528 nan 8.270 nan 0.000 0.437 209 Y N -0.474 119.720 120.300 -0.177 0.000 2.207 209 Y HA -0.155 4.395 4.550 0.000 0.000 0.287 209 Y C 2.320 178.189 175.900 -0.052 0.000 1.156 209 Y CA 1.424 59.493 58.100 -0.051 0.000 1.182 209 Y CB -0.556 37.929 38.460 0.041 0.000 0.979 209 Y HN -0.106 nan 8.280 nan 0.000 0.521 210 V N -0.069 119.897 119.914 0.087 0.000 2.358 210 V HA -0.259 3.861 4.120 0.000 0.000 0.246 210 V C 1.891 177.891 176.094 -0.155 0.000 1.047 210 V CA 1.942 64.181 62.300 -0.103 0.000 1.035 210 V CB -0.529 31.157 31.823 -0.228 0.000 0.658 210 V HN 0.329 nan 8.190 nan 0.000 0.452 211 D N 0.026 120.362 120.400 -0.107 0.000 2.103 211 D HA -0.179 4.461 4.640 0.000 0.000 0.190 211 D C 2.250 178.499 176.300 -0.086 0.000 0.997 211 D CA 1.510 55.444 54.000 -0.111 0.000 0.833 211 D CB -0.235 40.488 40.800 -0.127 0.000 0.961 211 D HN 0.521 nan 8.370 nan 0.000 0.447 212 E N -0.290 119.862 120.200 -0.079 0.000 2.038 212 E HA -0.194 4.156 4.350 0.000 0.000 0.195 212 E C 2.117 178.746 176.600 0.048 0.000 1.000 212 E CA 0.564 56.935 56.400 -0.049 0.000 0.803 212 E CB -0.357 29.272 29.700 -0.119 0.000 0.750 212 E HN 0.222 nan 8.360 nan 0.000 0.448 213 F N 1.804 121.702 119.950 -0.087 0.000 2.043 213 F HA -0.280 4.247 4.527 0.000 0.000 0.297 213 F C 2.342 178.155 175.800 0.022 0.000 1.118 213 F CA 1.365 59.357 58.000 -0.014 0.000 1.202 213 F CB -0.580 38.383 39.000 -0.061 0.000 0.965 213 F HN -0.211 nan 8.300 nan 0.000 0.482 214 V N 0.555 120.410 119.914 -0.099 0.000 2.392 214 V HA -0.333 3.787 4.120 0.000 0.000 0.249 214 V C 2.442 178.443 176.094 -0.156 0.000 1.059 214 V CA 2.173 64.351 62.300 -0.203 0.000 1.051 214 V CB -0.842 30.848 31.823 -0.221 0.000 0.658 214 V HN 0.307 nan 8.190 nan 0.000 0.455 215 R N -0.368 120.082 120.500 -0.083 0.000 2.126 215 R HA -0.263 4.077 4.340 0.000 0.000 0.224 215 R C 2.074 178.346 176.300 -0.046 0.000 1.128 215 R CA 2.610 58.680 56.100 -0.050 0.000 0.895 215 R CB -1.098 29.193 30.300 -0.015 0.000 0.817 215 R HN 0.511 nan 8.270 nan 0.000 0.435 216 W N 0.842 122.024 121.300 -0.196 0.000 2.292 216 W HA -0.190 4.470 4.660 0.000 0.000 0.304 216 W C 1.878 178.225 176.519 -0.288 0.000 1.228 216 W CA 2.533 59.755 57.345 -0.205 0.000 1.241 216 W CB -0.871 28.477 29.460 -0.187 0.000 1.142 216 W HN 0.356 nan 8.180 nan 0.000 0.520 217 G N -0.922 107.656 108.800 -0.370 0.000 2.443 217 G HA2 -0.266 3.694 3.960 0.000 0.000 0.219 217 G HA3 -0.266 3.694 3.960 0.000 0.000 0.219 217 G C 1.287 175.902 174.900 -0.475 0.000 1.131 217 G CA 1.231 45.940 45.100 -0.652 0.000 0.775 217 G HN 0.407 nan 8.290 nan 0.000 0.547 218 C N 0.904 120.014 119.300 -0.317 0.000 2.500 218 C HA 0.032 4.492 4.460 0.000 0.000 0.279 218 C C 3.462 178.321 174.990 -0.220 0.000 1.288 218 C CA 1.266 60.148 59.018 -0.225 0.000 1.710 218 C CB -0.569 27.083 27.740 -0.147 0.000 2.052 218 C HN 0.584 nan 8.230 nan 0.000 0.488 219 S N 0.455 116.020 115.700 -0.225 0.000 2.419 219 S HA -0.247 4.223 4.470 0.000 0.000 0.233 219 S C 1.668 176.119 174.600 -0.249 0.000 1.016 219 S CA 1.632 59.715 58.200 -0.195 0.000 0.974 219 S CB -0.476 62.627 63.200 -0.162 0.000 0.786 219 S HN 0.599 nan 8.310 nan 0.000 0.492 220 Q N 1.127 120.690 119.800 -0.394 0.000 2.123 220 Q HA 0.217 4.557 4.340 0.000 0.000 0.199 220 Q C 2.450 178.322 176.000 -0.214 0.000 0.966 220 Q CA 1.676 57.247 55.803 -0.387 0.000 0.845 220 Q CB -0.936 27.387 28.738 -0.692 0.000 0.907 220 Q HN 0.775 nan 8.270 nan 0.000 0.439 221 I N -0.742 119.700 120.570 -0.213 0.000 2.394 221 I HA -0.051 4.119 4.170 0.000 0.000 0.251 221 I C 2.422 178.476 176.117 -0.105 0.000 1.136 221 I CA 1.859 63.074 61.300 -0.141 0.000 1.425 221 I CB -2.138 35.766 38.000 -0.160 0.000 1.079 221 I HN 0.373 nan 8.210 nan 0.000 0.425 222 L N 0.184 121.340 121.223 -0.112 0.000 2.109 222 L HA 0.122 4.462 4.340 0.000 0.000 0.207 222 L C 1.520 178.347 176.870 -0.071 0.000 1.086 222 L CA 1.909 56.701 54.840 -0.080 0.000 0.760 222 L CB -1.244 40.768 42.059 -0.078 0.000 0.910 222 L HN 0.689 nan 8.230 nan 0.000 0.437 223 D N -0.068 120.279 120.400 -0.088 0.000 2.358 223 D HA 0.153 4.793 4.640 0.000 0.000 0.258 223 D C -1.069 175.191 176.300 -0.067 0.000 1.223 223 D CA -1.790 52.166 54.000 -0.074 0.000 0.886 223 D CB 1.082 41.832 40.800 -0.084 0.000 1.120 223 D HN 0.261 nan 8.370 nan 0.000 0.482 224 P HA -0.096 nan 4.420 nan 0.000 0.225 224 P C -0.028 177.242 177.300 -0.051 0.000 1.148 224 P CA 0.749 63.823 63.100 -0.044 0.000 0.779 224 P CB 0.355 32.036 31.700 -0.031 0.000 0.780 225 D N -0.713 119.654 120.400 -0.055 0.000 2.340 225 D HA 0.007 4.647 4.640 0.000 0.000 0.220 225 D C 0.852 177.102 176.300 -0.084 0.000 1.039 225 D CA 0.426 54.392 54.000 -0.057 0.000 0.866 225 D CB -0.063 40.711 40.800 -0.044 0.000 0.913 225 D HN 0.109 nan 8.370 nan 0.000 0.523 226 S N 0.038 115.676 115.700 -0.103 0.000 2.585 226 S HA 0.303 4.773 4.470 0.000 0.000 0.277 226 S C -1.725 172.744 174.600 -0.219 0.000 1.241 226 S CA -1.499 56.605 58.200 -0.161 0.000 1.041 226 S CB 1.413 64.540 63.200 -0.122 0.000 0.987 226 S HN -0.229 nan 8.310 nan 0.000 0.512 227 P HA 0.080 nan 4.420 nan 0.000 0.221 227 P C -0.706 176.403 177.300 -0.318 0.000 1.155 227 P CA 0.581 63.455 63.100 -0.378 0.000 0.812 227 P CB -0.068 31.326 31.700 -0.510 0.000 0.801 228 Y N 0.819 121.062 120.300 -0.095 0.000 2.650 228 Y HA 0.038 4.588 4.550 0.000 0.000 0.331 228 Y C 1.819 177.639 175.900 -0.133 0.000 1.165 228 Y CA -0.183 57.845 58.100 -0.120 0.000 1.473 228 Y CB -0.589 37.751 38.460 -0.201 0.000 1.224 228 Y HN 0.007 nan 8.280 nan 0.000 0.533 229 I N -0.416 120.166 120.570 0.020 0.000 4.082 229 I HA 0.734 4.904 4.170 0.000 0.000 0.337 229 I C 0.406 176.411 176.117 -0.185 0.000 1.352 229 I CA -0.093 61.182 61.300 -0.042 0.000 1.097 229 I CB 0.323 38.337 38.000 0.023 0.000 1.048 229 I HN 0.470 nan 8.210 nan 0.000 0.393 230 A N 1.484 124.127 122.820 -0.295 0.000 2.583 230 A HA 0.674 4.994 4.320 0.000 0.000 0.292 230 A C -2.212 175.069 177.584 -0.505 0.000 1.045 230 A CA -0.499 51.145 52.037 -0.657 0.000 0.672 230 A CB 1.430 19.446 19.000 -1.640 0.000 1.283 230 A HN 0.191 nan 8.150 nan 0.000 0.419 231 L N 1.225 122.130 121.223 -0.530 0.000 2.388 231 L HA 0.681 5.021 4.340 0.000 0.000 0.267 231 L C 0.032 176.759 176.870 -0.239 0.000 0.995 231 L CA 0.012 54.685 54.840 -0.279 0.000 0.864 231 L CB 1.390 43.340 42.059 -0.183 0.000 1.216 231 L HN 0.728 nan 8.230 nan 0.000 0.430 232 S N 4.396 120.020 115.700 -0.128 0.000 2.481 232 S HA 0.403 4.873 4.470 0.000 0.000 0.276 232 S C -0.182 174.361 174.600 -0.096 0.000 1.247 232 S CA -0.369 57.787 58.200 -0.072 0.000 1.053 232 S CB -0.320 62.904 63.200 0.041 0.000 0.925 232 S HN 0.781 nan 8.310 nan 0.000 0.491 233 C N 4.096 123.318 119.300 -0.130 0.000 2.366 233 C HA 0.625 5.086 4.460 0.000 0.000 0.345 233 C C 1.982 176.665 174.990 -0.511 0.000 1.209 233 C CA -0.553 58.307 59.018 -0.264 0.000 2.050 233 C CB 0.641 28.410 27.740 0.048 0.000 2.359 233 C HN 1.039 nan 8.230 nan 0.000 0.527 234 A N 1.935 124.144 122.820 -1.018 0.000 2.148 234 A HA -0.051 4.270 4.320 0.000 0.000 0.222 234 A C 2.076 179.357 177.584 -0.504 0.000 1.161 234 A CA 2.216 53.693 52.037 -0.932 0.000 0.662 234 A CB -0.760 17.438 19.000 -1.337 0.000 0.799 234 A HN 1.179 nan 8.150 nan 0.000 0.466 235 G N -1.861 106.782 108.800 -0.262 0.000 2.494 235 G HA2 0.328 4.288 3.960 0.000 0.000 0.216 235 G HA3 0.328 4.288 3.960 0.000 0.000 0.216 235 G C 1.135 175.989 174.900 -0.076 0.000 1.140 235 G CA 0.645 45.700 45.100 -0.076 0.000 0.801 235 G HN 1.696 nan 8.290 nan 0.000 0.536 236 G N -0.310 108.416 108.800 -0.123 0.000 2.141 236 G HA2 -0.154 3.806 3.960 0.000 0.000 0.164 236 G HA3 -0.154 3.806 3.960 0.000 0.000 0.164 236 G C 0.201 175.088 174.900 -0.021 0.000 1.009 236 G CA -0.002 45.045 45.100 -0.089 0.000 0.677 236 G HN 1.139 nan 8.290 nan 0.000 0.508 237 I N -3.026 117.546 120.570 0.003 0.000 2.525 237 I HA 0.900 5.070 4.170 0.000 0.000 0.301 237 I C -0.055 176.161 176.117 0.165 0.000 0.992 237 I CA -1.825 59.524 61.300 0.083 0.000 1.162 237 I CB 1.414 39.458 38.000 0.073 0.000 1.332 237 I HN -0.039 nan 8.210 nan 0.000 0.458 238 W N 6.123 127.417 121.300 -0.009 0.000 2.509 238 W HA 0.696 5.356 4.660 0.000 0.000 0.351 238 W C -0.842 175.694 176.519 0.029 0.000 1.107 238 W CA -0.414 56.943 57.345 0.020 0.000 1.264 238 W CB 1.465 30.956 29.460 0.051 0.000 1.312 238 W HN 0.262 nan 8.180 nan 0.000 0.608 239 I N 2.750 123.286 120.570 -0.057 0.000 2.686 239 I HA 0.416 4.586 4.170 0.000 0.000 0.295 239 I C 0.167 176.204 176.117 -0.133 0.000 1.114 239 I CA -0.617 60.651 61.300 -0.052 0.000 1.038 239 I CB 1.352 39.298 38.000 -0.091 0.000 1.238 239 I HN 0.523 nan 8.210 nan 0.000 0.420 240 T N 0.805 115.346 114.554 -0.022 0.000 2.618 240 T HA 0.871 5.221 4.350 0.000 0.000 0.293 240 T C -0.152 174.538 174.700 -0.017 0.000 1.093 240 T CA -0.612 61.477 62.100 -0.019 0.000 1.061 240 T CB 1.620 70.553 68.868 0.108 0.000 1.498 240 T HN 0.661 nan 8.240 nan 0.000 0.494 248 E N 0.131 120.350 120.200 0.031 0.000 3.279 248 E HA 0.443 4.793 4.350 0.000 0.000 0.132 248 E C 0.708 177.356 176.600 0.079 0.000 0.907 248 E CA 0.372 56.804 56.400 0.054 0.000 1.491 248 E CB -0.064 29.667 29.700 0.051 0.000 1.021 248 E HN 0.089 nan 8.360 nan 0.000 0.390 249 A N 1.023 123.887 122.820 0.074 0.000 2.015 249 A HA 0.045 4.365 4.320 0.000 0.000 0.219 249 A C 1.113 178.815 177.584 0.197 0.000 1.163 249 A CA 0.513 52.619 52.037 0.115 0.000 0.646 249 A CB -0.206 18.842 19.000 0.081 0.000 0.806 249 A HN 0.338 nan 8.150 nan 0.000 0.448 250 I N 0.800 121.468 120.570 0.164 0.000 2.371 250 I HA 0.193 4.363 4.170 0.000 0.000 0.290 250 I C 0.440 176.710 176.117 0.255 0.000 1.028 250 I CA 0.306 61.754 61.300 0.248 0.000 1.345 250 I CB 0.858 38.981 38.000 0.206 0.000 1.407 250 I HN 0.128 nan 8.210 nan 0.000 0.501 251 S N 3.793 119.678 115.700 0.307 0.000 2.454 251 S HA 0.409 4.879 4.470 0.000 0.000 0.306 251 S C 0.429 175.221 174.600 0.320 0.000 1.100 251 S CA -0.335 58.010 58.200 0.241 0.000 1.087 251 S CB 1.081 64.382 63.200 0.169 0.000 1.019 251 S HN 0.706 nan 8.310 nan 0.000 0.480 252 D N 2.685 123.226 120.400 0.235 0.000 2.856 252 D HA 0.506 5.146 4.640 0.000 0.000 0.242 252 D C 0.691 177.109 176.300 0.197 0.000 1.226 252 D CA 0.620 54.758 54.000 0.229 0.000 0.855 252 D CB -0.601 40.280 40.800 0.135 0.000 1.065 252 D HN 1.071 nan 8.370 nan 0.000 0.462 253 L N -2.748 118.604 121.223 0.214 0.000 3.927 253 L HA 0.779 5.119 4.340 0.000 0.000 0.374 253 L C 2.333 179.260 176.870 0.096 0.000 1.168 253 L CA 1.070 55.988 54.840 0.130 0.000 1.318 253 L CB -0.610 41.495 42.059 0.076 0.000 1.640 253 L HN 0.563 nan 8.230 nan 0.000 0.634 254 A N -1.006 121.897 122.820 0.138 0.000 1.872 254 A HA -0.058 4.262 4.320 0.000 0.000 0.214 254 A C 2.078 179.665 177.584 0.005 0.000 1.187 254 A CA 1.690 53.750 52.037 0.039 0.000 0.614 254 A CB -0.594 18.336 19.000 -0.116 0.000 0.826 254 A HN 0.739 nan 8.150 nan 0.000 0.442 255 W N 0.385 121.779 121.300 0.156 0.000 2.374 255 W HA -0.096 4.564 4.660 0.000 0.000 0.288 255 W C 2.271 178.829 176.519 0.064 0.000 1.218 255 W CA 1.679 59.106 57.345 0.137 0.000 1.245 255 W CB -0.274 29.271 29.460 0.141 0.000 1.126 255 W HN 0.426 nan 8.180 nan 0.000 0.545 256 K N 1.062 121.598 120.400 0.226 0.000 2.103 256 K HA -0.141 4.179 4.320 0.000 0.000 0.204 256 K C 2.373 178.961 176.600 -0.020 0.000 1.052 256 K CA 1.992 58.343 56.287 0.106 0.000 0.945 256 K CB 0.044 32.592 32.500 0.080 0.000 0.722 256 K HN 0.007 nan 8.250 nan 0.000 0.443 257 K N 0.602 120.905 120.400 -0.163 0.000 2.211 257 K HA -0.002 4.318 4.320 0.000 0.000 0.201 257 K C -0.025 176.196 176.600 -0.632 0.000 1.052 257 K CA 1.020 57.041 56.287 -0.442 0.000 0.973 257 K CB -0.325 31.789 32.500 -0.644 0.000 0.766 257 K HN 0.446 nan 8.250 nan 0.000 0.466 258 H N -0.216 118.810 119.070 -0.074 0.000 2.589 258 H HA 0.255 4.811 4.556 0.000 0.000 0.351 258 H C 0.500 175.841 175.328 0.021 0.000 1.074 258 H CA -0.594 55.406 56.048 -0.079 0.000 1.203 258 H CB 1.978 31.641 29.762 -0.164 0.000 1.558 258 H HN 0.359 nan 8.280 nan 0.000 0.522 259 Q N 2.474 122.407 119.800 0.221 0.000 2.403 259 Q HA 0.140 4.480 4.340 0.000 0.000 0.203 259 Q C -0.129 175.985 176.000 0.190 0.000 0.932 259 Q CA 0.709 56.642 55.803 0.217 0.000 0.945 259 Q CB 0.463 29.342 28.738 0.235 0.000 1.045 259 Q HN 0.613 nan 8.270 nan 0.000 0.511 260 M N 2.123 121.827 119.600 0.174 0.000 4.389 260 M HA 0.315 4.795 4.480 0.000 0.000 0.505 260 M C -2.665 173.653 176.300 0.030 0.000 2.125 260 M CA -1.601 53.767 55.300 0.114 0.000 0.468 260 M CB 2.026 34.679 32.600 0.088 0.000 1.449 260 M HN -0.079 nan 8.290 nan 0.000 0.568 261 P HA 0.166 nan 4.420 nan 0.000 0.265 261 P C -0.695 176.303 177.300 -0.504 0.000 1.193 261 P CA 0.359 63.185 63.100 -0.456 0.000 0.765 261 P CB 1.074 32.371 31.700 -0.671 0.000 0.823 262 A N 4.027 126.384 122.820 -0.772 0.000 2.313 262 A HA 0.817 5.137 4.320 0.000 0.000 0.323 262 A C -1.327 175.618 177.584 -1.065 0.000 1.133 262 A CA -0.617 51.039 52.037 -0.635 0.000 0.847 262 A CB 1.363 20.036 19.000 -0.546 0.000 1.308 262 A HN 0.572 nan 8.150 nan 0.000 0.475 263 W N 1.199 122.154 121.300 -0.575 0.000 3.132 263 W HA 0.312 4.972 4.660 0.000 0.000 0.337 263 W C -1.217 175.064 176.519 -0.396 0.000 1.082 263 W CA -0.343 56.784 57.345 -0.364 0.000 1.242 263 W CB 1.333 30.796 29.460 0.006 0.000 1.354 263 W HN 0.712 nan 8.180 nan 0.000 0.461 264 H N 3.914 123.050 119.070 0.111 0.000 2.476 264 H HA 0.319 4.875 4.556 0.000 0.000 0.328 264 H C -0.531 174.862 175.328 0.108 0.000 1.073 264 H CA -0.864 55.242 56.048 0.097 0.000 1.229 264 H CB 2.907 32.654 29.762 -0.025 0.000 1.432 264 H HN 0.138 nan 8.280 nan 0.000 0.477 265 L N 5.044 126.414 121.223 0.245 0.000 2.353 265 L HA 0.162 4.502 4.340 0.000 0.000 0.269 265 L C -0.339 176.622 176.870 0.153 0.000 1.085 265 L CA -0.429 54.426 54.840 0.026 0.000 0.938 265 L CB 0.001 41.918 42.059 -0.237 0.000 1.312 265 L HN 0.321 nan 8.230 nan 0.000 0.429 266 V N 2.425 122.408 119.914 0.114 0.000 3.096 266 V HA 0.472 4.592 4.120 0.000 0.000 0.306 266 V C 0.817 177.019 176.094 0.180 0.000 1.088 266 V CA 0.055 62.449 62.300 0.158 0.000 1.129 266 V CB 1.054 32.949 31.823 0.120 0.000 1.014 266 V HN 0.842 nan 8.190 nan 0.000 0.486 267 T N -0.389 114.267 114.554 0.169 0.000 2.865 267 T HA 0.705 5.055 4.350 0.000 0.000 0.294 267 T C 0.740 175.499 174.700 0.099 0.000 1.119 267 T CA -0.104 62.062 62.100 0.110 0.000 1.007 267 T CB 1.907 70.823 68.868 0.079 0.000 1.225 267 T HN 0.772 nan 8.240 nan 0.000 0.515 268 A N 1.510 124.369 122.820 0.065 0.000 1.851 268 A HA -0.089 4.231 4.320 0.000 0.000 0.216 268 A C 1.842 179.470 177.584 0.073 0.000 1.195 268 A CA 2.135 54.214 52.037 0.070 0.000 0.622 268 A CB -1.324 17.702 19.000 0.044 0.000 0.831 268 A HN 1.000 nan 8.150 nan 0.000 0.444 269 D N -1.068 119.370 120.400 0.064 0.000 2.392 269 D HA 0.206 4.846 4.640 0.000 0.000 0.228 269 D C 1.086 177.447 176.300 0.102 0.000 1.003 269 D CA 0.901 54.945 54.000 0.074 0.000 0.917 269 D CB -1.097 39.740 40.800 0.063 0.000 0.890 269 D HN 1.062 nan 8.370 nan 0.000 0.532 270 G N 0.564 109.435 108.800 0.118 0.000 2.298 270 G HA2 -0.256 3.704 3.960 0.000 0.000 0.287 270 G HA3 -0.256 3.704 3.960 0.000 0.000 0.287 270 G C 0.048 175.066 174.900 0.196 0.000 1.075 270 G CA -0.066 45.122 45.100 0.147 0.000 0.960 270 G HN 0.352 nan 8.290 nan 0.000 0.502 271 Q N -0.474 119.457 119.800 0.218 0.000 2.215 271 Q HA 0.384 4.724 4.340 0.000 0.000 0.337 271 Q C 1.160 177.341 176.000 0.302 0.000 0.887 271 Q CA 0.299 56.291 55.803 0.316 0.000 1.134 271 Q CB 0.694 29.574 28.738 0.237 0.000 1.303 271 Q HN 0.631 nan 8.270 nan 0.000 0.421 272 G N 0.321 109.331 108.800 0.349 0.000 2.582 272 G HA2 0.649 4.609 3.960 0.000 0.000 0.232 272 G HA3 0.649 4.609 3.960 0.000 0.000 0.232 272 G C -0.144 175.019 174.900 0.437 0.000 1.458 272 G CA -0.425 44.933 45.100 0.429 0.000 1.062 272 G HN 0.225 nan 8.290 nan 0.000 0.566 273 I N -0.017 120.795 120.570 0.403 0.000 2.436 273 I HA 0.335 4.505 4.170 0.000 0.000 0.289 273 I C -0.174 176.170 176.117 0.377 0.000 1.010 273 I CA -0.513 61.018 61.300 0.385 0.000 1.098 273 I CB 2.302 40.539 38.000 0.395 0.000 1.266 273 I HN 0.444 nan 8.210 nan 0.000 0.434 274 T N 7.157 121.874 114.554 0.271 0.000 2.824 274 T HA 0.651 5.001 4.350 0.000 0.000 0.280 274 T C -1.079 173.575 174.700 -0.077 0.000 0.995 274 T CA -0.506 61.705 62.100 0.185 0.000 1.009 274 T CB 1.226 70.292 68.868 0.330 0.000 0.955 274 T HN 0.519 nan 8.240 nan 0.000 0.452 275 L N 5.302 126.387 121.223 -0.230 0.000 2.362 275 L HA 0.838 5.178 4.340 0.000 0.000 0.275 275 L C -1.549 175.276 176.870 -0.075 0.000 0.998 275 L CA -0.815 53.832 54.840 -0.322 0.000 0.820 275 L CB 1.770 43.334 42.059 -0.824 0.000 1.270 275 L HN 0.535 nan 8.230 nan 0.000 0.415 276 V N 3.511 123.447 119.914 0.037 0.000 2.540 276 V HA 0.344 4.464 4.120 0.000 0.000 0.302 276 V C -0.463 175.787 176.094 0.260 0.000 1.035 276 V CA -0.711 61.703 62.300 0.189 0.000 0.873 276 V CB 1.867 33.893 31.823 0.338 0.000 0.992 276 V HN 0.770 nan 8.190 nan 0.000 0.428 277 N N 3.472 122.334 118.700 0.271 0.000 2.558 277 N HA 0.321 5.062 4.740 0.000 0.000 0.233 277 N C 1.057 176.684 175.510 0.195 0.000 1.038 277 N CA -0.448 52.770 53.050 0.279 0.000 0.934 277 N CB 0.639 39.377 38.487 0.419 0.000 1.175 277 N HN 0.761 nan 8.380 nan 0.000 0.512 278 I N 0.399 121.038 120.570 0.114 0.000 3.111 278 I HA 0.330 4.500 4.170 0.000 0.000 0.272 278 I C 1.053 177.177 176.117 0.011 0.000 1.268 278 I CA 0.076 61.368 61.300 -0.013 0.000 1.467 278 I CB -0.844 37.020 38.000 -0.226 0.000 1.087 278 I HN 0.511 nan 8.210 nan 0.000 0.467 279 G N 1.372 110.226 108.800 0.090 0.000 2.681 279 G HA2 -0.181 3.779 3.960 0.000 0.000 0.220 279 G HA3 -0.181 3.779 3.960 0.000 0.000 0.220 279 G C -0.547 174.383 174.900 0.050 0.000 1.353 279 G CA -0.149 45.014 45.100 0.105 0.000 0.872 279 G HN 0.735 nan 8.290 nan 0.000 0.557 280 V N 0.055 120.000 119.914 0.052 0.000 2.667 280 V HA 0.987 5.107 4.120 0.000 0.000 0.308 280 V C 0.696 176.787 176.094 -0.005 0.000 1.048 280 V CA 1.205 63.517 62.300 0.021 0.000 0.928 280 V CB 1.145 33.003 31.823 0.058 0.000 1.004 280 V HN 3.063 nan 8.190 nan 0.000 0.444 281 G N 5.627 114.406 108.800 -0.034 0.000 2.742 281 G HA2 -0.001 3.959 3.960 0.000 0.000 0.686 281 G HA3 -0.001 3.959 3.960 0.000 0.000 0.686 281 G C -2.308 172.545 174.900 -0.078 0.000 1.220 281 G CA -0.114 44.964 45.100 -0.037 0.000 0.783 281 G HN 0.688 nan 8.290 nan 0.000 0.646 282 P HA -0.065 nan 4.420 nan 0.000 0.222 282 P C 1.925 179.161 177.300 -0.107 0.000 1.153 282 P CA 1.605 64.640 63.100 -0.108 0.000 0.798 282 P CB 0.256 31.898 31.700 -0.097 0.000 0.796 283 S N 2.110 117.768 115.700 -0.070 0.000 2.351 283 S HA -0.152 4.318 4.470 0.000 0.000 0.220 283 S C 1.699 176.237 174.600 -0.104 0.000 1.035 283 S CA 1.908 60.070 58.200 -0.064 0.000 1.031 283 S CB -1.097 62.087 63.200 -0.026 0.000 0.928 283 S HN 0.208 nan 8.310 nan 0.000 0.433 284 N N 1.355 119.985 118.700 -0.116 0.000 2.398 284 N HA 0.234 4.974 4.740 0.000 0.000 0.188 284 N C 1.247 176.606 175.510 -0.251 0.000 1.122 284 N CA 0.813 53.758 53.050 -0.174 0.000 0.866 284 N CB -0.408 37.995 38.487 -0.140 0.000 0.970 284 N HN 0.470 nan 8.380 nan 0.000 0.462 285 A N 1.127 123.797 122.820 -0.251 0.000 1.975 285 A HA -0.022 4.298 4.320 0.000 0.000 0.215 285 A C 2.176 179.548 177.584 -0.354 0.000 1.170 285 A CA 0.671 52.491 52.037 -0.362 0.000 0.656 285 A CB -0.289 18.520 19.000 -0.318 0.000 0.821 285 A HN 0.189 nan 8.150 nan 0.000 0.449 286 K N -0.114 120.141 120.400 -0.241 0.000 2.062 286 K HA -0.094 4.226 4.320 0.000 0.000 0.205 286 K C 1.880 178.357 176.600 -0.207 0.000 1.051 286 K CA 1.812 57.991 56.287 -0.180 0.000 0.941 286 K CB -0.496 31.935 32.500 -0.116 0.000 0.719 286 K HN 0.408 nan 8.250 nan 0.000 0.440 287 T N 2.329 116.734 114.554 -0.249 0.000 2.595 287 T HA -0.198 4.152 4.350 0.000 0.000 0.264 287 T C 1.903 176.327 174.700 -0.460 0.000 1.058 287 T CA 1.644 63.541 62.100 -0.338 0.000 1.166 287 T CB -0.345 68.310 68.868 -0.355 0.000 0.863 287 T HN 0.195 nan 8.240 nan 0.000 0.415 288 I N 0.862 121.182 120.570 -0.417 0.000 2.194 288 I HA -0.197 3.973 4.170 0.000 0.000 0.246 288 I C 2.465 178.419 176.117 -0.272 0.000 1.093 288 I CA 1.009 62.114 61.300 -0.326 0.000 1.355 288 I CB -0.551 37.256 38.000 -0.323 0.000 1.046 288 I HN 0.347 nan 8.210 nan 0.000 0.413 289 C N 0.400 119.501 119.300 -0.331 0.000 2.425 289 C HA -0.136 4.324 4.460 0.000 0.000 0.277 289 C C 2.346 177.310 174.990 -0.044 0.000 1.280 289 C CA 0.853 59.765 59.018 -0.177 0.000 1.744 289 C CB -1.308 26.361 27.740 -0.119 0.000 1.989 289 C HN 0.525 nan 8.230 nan 0.000 0.491 290 D N -0.226 120.077 120.400 -0.161 0.000 2.190 290 D HA -0.125 4.515 4.640 0.000 0.000 0.200 290 D C 1.648 177.747 176.300 -0.336 0.000 0.992 290 D CA 1.513 55.371 54.000 -0.238 0.000 0.854 290 D CB -0.356 40.289 40.800 -0.258 0.000 0.936 290 D HN 0.711 nan 8.370 nan 0.000 0.462 291 H N -0.606 118.376 119.070 -0.148 0.000 2.361 291 H HA 0.219 4.775 4.556 0.000 0.000 0.308 291 H C 2.161 177.367 175.328 -0.202 0.000 1.053 291 H CA -0.205 55.738 56.048 -0.175 0.000 1.377 291 H CB 0.157 29.870 29.762 -0.081 0.000 1.434 291 H HN -0.061 nan 8.280 nan 0.000 0.548 292 L N 1.035 122.281 121.223 0.039 0.000 2.351 292 L HA -0.204 4.136 4.340 0.000 0.000 0.220 292 L C 2.515 179.440 176.870 0.091 0.000 1.127 292 L CA 0.532 55.426 54.840 0.090 0.000 0.786 292 L CB -0.253 42.006 42.059 0.334 0.000 0.914 292 L HN 0.380 nan 8.230 nan 0.000 0.443 293 A N -0.297 122.503 122.820 -0.033 0.000 1.933 293 A HA -0.201 4.119 4.320 0.000 0.000 0.218 293 A C 2.221 179.680 177.584 -0.209 0.000 1.175 293 A CA 1.828 53.761 52.037 -0.173 0.000 0.628 293 A CB -0.902 17.635 19.000 -0.772 0.000 0.814 293 A HN 0.383 nan 8.150 nan 0.000 0.444 294 V N -2.124 117.496 119.914 -0.491 0.000 2.867 294 V HA -0.082 4.038 4.120 0.000 0.000 0.260 294 V C 1.712 177.630 176.094 -0.293 0.000 1.099 294 V CA 1.732 63.743 62.300 -0.481 0.000 1.122 294 V CB -0.881 30.678 31.823 -0.441 0.000 0.708 294 V HN 0.456 nan 8.190 nan 0.000 0.490 295 L N 0.549 121.636 121.223 -0.228 0.000 2.629 295 L HA 0.310 4.650 4.340 0.000 0.000 0.230 295 L C 0.663 177.342 176.870 -0.318 0.000 1.151 295 L CA -0.391 54.308 54.840 -0.235 0.000 0.924 295 L CB -0.381 41.599 42.059 -0.133 0.000 1.137 295 L HN 0.379 nan 8.230 nan 0.000 0.457 296 R N -1.411 118.904 120.500 -0.309 0.000 2.955 296 R HA -0.173 4.167 4.340 0.000 0.000 0.239 296 R C -2.290 173.849 176.300 -0.268 0.000 0.848 296 R CA 0.068 55.988 56.100 -0.301 0.000 0.586 296 R CB -2.435 27.560 30.300 -0.509 0.000 1.098 296 R HN 0.243 nan 8.270 nan 0.000 0.499 297 P HA 0.038 nan 4.420 nan 0.000 0.269 297 P C 0.460 177.587 177.300 -0.288 0.000 1.217 297 P CA -0.087 62.896 63.100 -0.195 0.000 0.783 297 P CB 0.520 32.177 31.700 -0.073 0.000 0.898 298 D N -0.871 119.291 120.400 -0.396 0.000 2.289 298 D HA 0.147 4.787 4.640 0.000 0.000 0.207 298 D C 0.033 176.151 176.300 -0.303 0.000 0.966 298 D CA 0.825 54.581 54.000 -0.406 0.000 0.868 298 D CB 0.339 40.725 40.800 -0.689 0.000 0.943 298 D HN 0.048 nan 8.370 nan 0.000 0.514 299 V N -0.174 119.578 119.914 -0.270 0.000 3.002 299 V HA 0.425 4.545 4.120 0.000 0.000 0.259 299 V C -2.156 173.967 176.094 0.048 0.000 1.748 299 V CA -1.036 61.189 62.300 -0.127 0.000 0.954 299 V CB 1.037 32.865 31.823 0.010 0.000 1.323 299 V HN 0.177 nan 8.190 nan 0.000 0.458 300 W N 5.732 127.069 121.300 0.063 0.000 2.839 300 W HA 0.860 5.520 4.660 0.000 0.000 0.334 300 W C -2.066 174.507 176.519 0.089 0.000 1.064 300 W CA -1.735 55.599 57.345 -0.018 0.000 1.236 300 W CB 0.843 30.260 29.460 -0.071 0.000 1.405 300 W HN 0.563 nan 8.180 nan 0.000 0.478 301 L N 4.657 126.048 121.223 0.280 0.000 2.329 301 L HA 0.513 4.853 4.340 0.000 0.000 0.279 301 L C -0.203 176.807 176.870 0.233 0.000 1.014 301 L CA -1.324 53.674 54.840 0.263 0.000 0.814 301 L CB 1.967 44.125 42.059 0.165 0.000 1.257 301 L HN 0.495 nan 8.230 nan 0.000 0.424 302 M N 4.871 124.634 119.600 0.271 0.000 2.094 302 M HA 0.371 4.851 4.480 0.000 0.000 0.348 302 M C -0.959 175.427 176.300 0.142 0.000 1.267 302 M CA -0.014 55.419 55.300 0.221 0.000 1.125 302 M CB 0.170 32.882 32.600 0.186 0.000 1.527 302 M HN 0.239 nan 8.290 nan 0.000 0.447 303 I N 5.566 126.174 120.570 0.063 0.000 2.347 303 I HA 0.570 4.740 4.170 0.000 0.000 0.283 303 I C 0.540 176.621 176.117 -0.061 0.000 1.058 303 I CA -0.195 61.074 61.300 -0.052 0.000 1.202 303 I CB -0.398 37.486 38.000 -0.195 0.000 1.386 303 I HN 0.800 nan 8.210 nan 0.000 0.475 304 G N 5.863 114.747 108.800 0.141 0.000 2.949 304 G HA2 0.551 4.511 3.960 0.000 0.000 0.285 304 G HA3 0.551 4.511 3.960 0.000 0.000 0.285 304 G C -0.891 174.178 174.900 0.282 0.000 1.395 304 G CA -0.458 44.712 45.100 0.117 0.000 0.901 304 G HN 0.595 nan 8.290 nan 0.000 0.519 305 H N -2.225 116.890 119.070 0.076 0.000 2.525 305 H HA 0.754 5.310 4.556 0.000 0.000 0.340 305 H C -0.142 175.143 175.328 -0.073 0.000 1.168 305 H CA -0.531 55.504 56.048 -0.022 0.000 1.247 305 H CB 1.154 30.798 29.762 -0.197 0.000 1.568 305 H HN 1.003 nan 8.280 nan 0.000 0.536 306 C N -0.328 118.918 119.300 -0.089 0.000 3.332 306 C HA 0.805 5.265 4.460 0.000 0.000 0.329 306 C C 0.396 175.345 174.990 -0.068 0.000 1.434 306 C CA -0.527 58.424 59.018 -0.111 0.000 1.314 306 C CB 1.202 28.887 27.740 -0.092 0.000 1.664 306 C HN 1.134 nan 8.230 nan 0.000 0.457 307 G N 0.540 109.321 108.800 -0.031 0.000 2.319 307 G HA2 0.585 4.545 3.960 0.000 0.000 0.308 307 G HA3 0.585 4.545 3.960 0.000 0.000 0.308 307 G C 0.274 175.173 174.900 -0.002 0.000 1.117 307 G CA 0.179 45.298 45.100 0.032 0.000 0.903 307 G HN 1.495 nan 8.290 nan 0.000 0.436 308 G N 0.694 109.494 108.800 -0.001 0.000 2.403 308 G HA2 0.391 4.351 3.960 0.000 0.000 0.259 308 G HA3 0.391 4.351 3.960 0.000 0.000 0.259 308 G C 0.405 175.341 174.900 0.061 0.000 1.244 308 G CA -0.430 44.666 45.100 -0.006 0.000 0.849 308 G HN 0.440 nan 8.290 nan 0.000 0.532 309 L N 1.358 122.606 121.223 0.043 0.000 2.664 309 L HA 0.333 4.673 4.340 0.000 0.000 0.233 309 L C 1.297 178.292 176.870 0.209 0.000 1.113 309 L CA 0.296 55.210 54.840 0.123 0.000 0.896 309 L CB -0.306 41.771 42.059 0.031 0.000 1.163 309 L HN 0.338 nan 8.230 nan 0.000 0.497 310 R N -0.254 120.303 120.500 0.096 0.000 2.598 310 R HA 0.204 4.544 4.340 0.000 0.000 0.279 310 R C 1.036 177.203 176.300 -0.222 0.000 0.984 310 R CA -0.342 55.781 56.100 0.038 0.000 0.999 310 R CB 1.137 31.430 30.300 -0.011 0.000 1.114 310 R HN 0.015 nan 8.270 nan 0.000 0.493 311 E N 0.907 120.894 120.200 -0.354 0.000 2.017 311 E HA -0.199 4.151 4.350 0.000 0.000 0.193 311 E C 1.351 177.757 176.600 -0.323 0.000 0.997 311 E CA 2.199 58.231 56.400 -0.613 0.000 0.804 311 E CB 0.130 29.659 29.700 -0.286 0.000 0.757 311 E HN 0.659 nan 8.360 nan 0.000 0.448 312 S N 0.232 115.830 115.700 -0.169 0.000 2.440 312 S HA -0.196 4.275 4.470 0.000 0.000 0.238 312 S C 0.837 175.378 174.600 -0.098 0.000 1.010 312 S CA 0.465 58.601 58.200 -0.106 0.000 0.972 312 S CB -0.351 62.812 63.200 -0.062 0.000 0.774 312 S HN 0.228 nan 8.310 nan 0.000 0.501 313 Q N 1.167 120.898 119.800 -0.115 0.000 2.392 313 Q HA 0.559 4.899 4.340 0.000 0.000 0.262 313 Q C -0.264 175.680 176.000 -0.093 0.000 1.003 313 Q CA 0.203 55.953 55.803 -0.089 0.000 0.888 313 Q CB 0.750 29.440 28.738 -0.080 0.000 1.260 313 Q HN 0.559 nan 8.270 nan 0.000 0.435 314 A N 2.495 125.270 122.820 -0.074 0.000 2.374 314 A HA 0.478 4.798 4.320 0.000 0.000 0.317 314 A C -0.597 176.947 177.584 -0.067 0.000 1.094 314 A CA -0.809 51.188 52.037 -0.066 0.000 0.765 314 A CB 0.919 19.899 19.000 -0.034 0.000 1.268 314 A HN 0.621 nan 8.150 nan 0.000 0.438 315 I N 1.686 122.217 120.570 -0.065 0.000 2.741 315 I HA 0.209 4.379 4.170 0.000 0.000 0.288 315 I C 1.503 177.630 176.117 0.017 0.000 1.192 315 I CA 2.398 63.673 61.300 -0.041 0.000 1.426 315 I CB -0.402 37.563 38.000 -0.059 0.000 1.367 315 I HN 1.259 nan 8.210 nan 0.000 0.563 316 G N 5.100 113.889 108.800 -0.019 0.000 2.213 316 G HA2 -0.187 3.773 3.960 0.000 0.000 0.226 316 G HA3 -0.187 3.773 3.960 0.000 0.000 0.226 316 G C 0.192 174.864 174.900 -0.380 0.000 0.992 316 G CA -0.273 44.776 45.100 -0.086 0.000 0.632 316 G HN 0.518 nan 8.290 nan 0.000 0.511 317 D N -0.169 120.058 120.400 -0.289 0.000 2.369 317 D HA 0.560 5.200 4.640 0.000 0.000 0.241 317 D C 0.201 176.196 176.300 -0.508 0.000 1.271 317 D CA 0.415 54.218 54.000 -0.328 0.000 0.942 317 D CB 0.268 40.989 40.800 -0.130 0.000 1.129 317 D HN 0.252 nan 8.370 nan 0.000 0.476 318 Y N -1.150 119.136 120.300 -0.024 0.000 2.509 318 Y HA 0.540 5.091 4.550 0.000 0.000 0.341 318 Y C -0.038 175.851 175.900 -0.019 0.000 1.038 318 Y CA -0.959 57.125 58.100 -0.028 0.000 1.089 318 Y CB 1.609 40.065 38.460 -0.006 0.000 1.241 318 Y HN -0.081 nan 8.280 nan 0.000 0.468 319 V N 3.533 123.545 119.914 0.163 0.000 2.531 319 V HA 0.339 4.459 4.120 0.000 0.000 0.301 319 V C -1.301 174.843 176.094 0.082 0.000 1.034 319 V CA -0.750 61.592 62.300 0.070 0.000 0.865 319 V CB 1.913 33.741 31.823 0.008 0.000 0.995 319 V HN 0.500 nan 8.190 nan 0.000 0.424 320 L N 5.390 126.636 121.223 0.039 0.000 2.276 320 L HA 0.820 5.160 4.340 0.000 0.000 0.286 320 L C 0.456 177.299 176.870 -0.045 0.000 1.024 320 L CA -0.417 54.447 54.840 0.041 0.000 0.826 320 L CB 0.853 42.955 42.059 0.071 0.000 1.211 320 L HN 0.755 nan 8.230 nan 0.000 0.422 321 A N 4.211 127.010 122.820 -0.036 0.000 2.409 321 A HA 0.324 4.644 4.320 0.000 0.000 0.267 321 A C 0.599 178.123 177.584 -0.100 0.000 1.127 321 A CA 0.301 52.237 52.037 -0.168 0.000 0.795 321 A CB -0.390 18.421 19.000 -0.315 0.000 1.061 321 A HN 1.007 nan 8.150 nan 0.000 0.502 322 H N 0.786 119.723 119.070 -0.222 0.000 2.755 322 H HA 0.658 5.214 4.556 0.000 0.000 0.273 322 H C 0.114 175.331 175.328 -0.185 0.000 1.055 322 H CA 0.095 56.059 56.048 -0.140 0.000 1.191 322 H CB 0.299 30.017 29.762 -0.074 0.000 1.536 322 H HN 0.851 nan 8.280 nan 0.000 0.529 323 A N 0.649 123.376 122.820 -0.155 0.000 2.567 323 A HA 0.524 4.845 4.320 0.000 0.000 0.291 323 A C -2.346 174.943 177.584 -0.492 0.000 1.048 323 A CA -0.847 51.039 52.037 -0.251 0.000 0.661 323 A CB 0.904 19.787 19.000 -0.195 0.000 1.288 323 A HN 0.261 nan 8.150 nan 0.000 0.424 324 Y N -0.350 119.940 120.300 -0.017 0.000 2.421 324 Y HA 0.582 5.132 4.550 0.000 0.000 0.339 324 Y C -0.390 175.462 175.900 -0.082 0.000 0.996 324 Y CA -0.697 57.371 58.100 -0.054 0.000 1.046 324 Y CB 2.109 40.527 38.460 -0.070 0.000 1.226 324 Y HN 0.596 nan 8.280 nan 0.000 0.445 325 L N 5.071 126.320 121.223 0.043 0.000 2.268 325 L HA 0.443 4.783 4.340 0.000 0.000 0.289 325 L C -0.134 176.717 176.870 -0.032 0.000 1.064 325 L CA -0.496 54.334 54.840 -0.016 0.000 0.824 325 L CB 0.138 42.159 42.059 -0.064 0.000 1.202 325 L HN 0.534 nan 8.230 nan 0.000 0.433 326 R N 4.128 124.601 120.500 -0.044 0.000 2.612 326 R HA 0.133 4.473 4.340 0.000 0.000 0.273 326 R C -0.690 175.520 176.300 -0.150 0.000 1.376 326 R CA -0.166 55.875 56.100 -0.099 0.000 1.171 326 R CB 0.055 30.293 30.300 -0.104 0.000 1.151 326 R HN 0.570 nan 8.270 nan 0.000 0.560 327 D N 0.983 121.264 120.400 -0.198 0.000 2.525 327 D HA -0.020 4.620 4.640 0.000 0.000 0.229 327 D C 0.528 176.483 176.300 -0.576 0.000 1.202 327 D CA 0.161 53.959 54.000 -0.337 0.000 0.828 327 D CB 0.564 41.270 40.800 -0.157 0.000 1.008 327 D HN 0.447 nan 8.370 nan 0.000 0.493 328 D N -1.233 118.913 120.400 -0.424 0.000 2.350 328 D HA -0.063 4.577 4.640 0.000 0.000 0.213 328 D C 0.704 176.861 176.300 -0.239 0.000 1.031 328 D CA 0.201 54.018 54.000 -0.305 0.000 0.861 328 D CB -0.161 40.531 40.800 -0.181 0.000 0.926 328 D HN 0.286 nan 8.370 nan 0.000 0.520 329 H N -0.748 118.303 119.070 -0.033 0.000 5.235 329 H HA -0.270 4.286 4.556 0.000 0.000 0.073 329 H C 1.707 177.014 175.328 -0.034 0.000 0.537 329 H CA 1.818 57.849 56.048 -0.027 0.000 1.089 329 H CB -1.426 28.327 29.762 -0.015 0.000 0.544 329 H HN 0.108 nan 8.280 nan 0.000 0.697 330 V N 0.924 120.878 119.914 0.067 0.000 2.428 330 V HA -0.235 3.885 4.120 0.000 0.000 0.255 330 V C 1.731 177.821 176.094 -0.007 0.000 1.080 330 V CA 2.544 64.855 62.300 0.019 0.000 1.083 330 V CB -0.322 31.490 31.823 -0.018 0.000 0.665 330 V HN 0.410 nan 8.190 nan 0.000 0.461 331 L N -0.793 120.413 121.223 -0.029 0.000 2.769 331 L HA 0.205 4.545 4.340 0.000 0.000 0.240 331 L C 1.633 178.485 176.870 -0.031 0.000 1.163 331 L CA -0.070 54.745 54.840 -0.041 0.000 0.962 331 L CB -0.031 41.982 42.059 -0.077 0.000 1.258 331 L HN 0.203 nan 8.230 nan 0.000 0.513 332 D N 1.340 121.737 120.400 -0.006 0.000 2.149 332 D HA -0.186 4.454 4.640 0.000 0.000 0.198 332 D C 2.101 178.400 176.300 -0.002 0.000 0.990 332 D CA 1.586 55.587 54.000 0.003 0.000 0.839 332 D CB 0.339 41.163 40.800 0.039 0.000 0.948 332 D HN 0.383 nan 8.370 nan 0.000 0.460 333 A N 0.318 123.138 122.820 -0.000 0.000 2.067 333 A HA -0.029 4.291 4.320 0.000 0.000 0.217 333 A C 2.185 179.765 177.584 -0.007 0.000 1.156 333 A CA 1.149 53.185 52.037 -0.002 0.000 0.683 333 A CB -0.038 18.962 19.000 0.001 0.000 0.808 333 A HN 0.234 nan 8.150 nan 0.000 0.455 334 V N -4.478 115.428 119.914 -0.014 0.000 3.643 334 V HA 0.553 4.673 4.120 0.000 0.000 0.280 334 V C 0.107 176.186 176.094 -0.026 0.000 1.351 334 V CA 0.041 62.330 62.300 -0.019 0.000 1.073 334 V CB 0.232 32.042 31.823 -0.022 0.000 0.863 334 V HN 0.279 nan 8.190 nan 0.000 0.436 335 L N 1.440 122.645 121.223 -0.030 0.000 2.673 335 L HA 0.625 4.965 4.340 0.000 0.000 0.255 335 L C -3.034 173.811 176.870 -0.042 0.000 1.015 335 L CA -1.123 53.696 54.840 -0.035 0.000 0.930 335 L CB 1.609 43.636 42.059 -0.053 0.000 1.185 335 L HN -0.034 nan 8.230 nan 0.000 0.457 336 P HA 0.151 nan 4.420 nan 0.000 0.265 336 P C -2.117 175.158 177.300 -0.042 0.000 1.187 336 P CA -0.727 62.357 63.100 -0.026 0.000 0.766 336 P CB 0.261 31.952 31.700 -0.016 0.000 0.820 337 P HA -0.168 nan 4.420 nan 0.000 0.229 337 P C 0.621 177.896 177.300 -0.043 0.000 1.150 337 P CA 1.336 64.410 63.100 -0.043 0.000 0.765 337 P CB -0.167 31.519 31.700 -0.022 0.000 0.783 338 D N -1.890 118.489 120.400 -0.035 0.000 2.349 338 D HA -0.021 4.619 4.640 0.000 0.000 0.214 338 D C 0.376 176.650 176.300 -0.043 0.000 1.063 338 D CA 0.151 54.132 54.000 -0.032 0.000 0.847 338 D CB -0.140 40.649 40.800 -0.019 0.000 0.933 338 D HN 0.064 nan 8.370 nan 0.000 0.513 339 I N 3.735 124.269 120.570 -0.060 0.000 2.322 339 I HA 0.210 4.380 4.170 0.000 0.000 0.292 339 I C -2.037 173.994 176.117 -0.143 0.000 1.060 339 I CA -2.625 58.629 61.300 -0.076 0.000 1.309 339 I CB 0.221 38.180 38.000 -0.068 0.000 1.415 339 I HN -0.138 nan 8.210 nan 0.000 0.492 340 P HA 0.226 nan 4.420 nan 0.000 0.268 340 P C -0.509 176.628 177.300 -0.271 0.000 1.204 340 P CA -0.020 62.999 63.100 -0.136 0.000 0.768 340 P CB 1.166 32.826 31.700 -0.066 0.000 0.842 341 I N 5.585 126.020 120.570 -0.225 0.000 2.371 341 I HA 0.255 4.425 4.170 0.000 0.000 0.282 341 I C -1.535 174.622 176.117 0.066 0.000 1.031 341 I CA -2.217 58.920 61.300 -0.271 0.000 1.180 341 I CB 1.588 39.420 38.000 -0.280 0.000 1.336 341 I HN 0.246 nan 8.210 nan 0.000 0.467 342 P HA 0.271 nan 4.420 nan 0.000 0.277 342 P C -0.559 176.923 177.300 0.304 0.000 1.271 342 P CA -0.383 62.825 63.100 0.180 0.000 0.795 342 P CB 1.058 32.842 31.700 0.139 0.000 1.101 343 S N -0.162 115.646 115.700 0.180 0.000 2.617 343 S HA 0.497 4.968 4.470 0.000 0.000 0.283 343 S C 0.330 174.944 174.600 0.024 0.000 1.189 343 S CA -0.846 57.446 58.200 0.153 0.000 1.036 343 S CB 0.411 63.684 63.200 0.120 0.000 1.014 343 S HN 0.233 nan 8.310 nan 0.000 0.522 344 I N 2.134 122.650 120.570 -0.091 0.000 2.304 344 I HA 0.299 4.469 4.170 0.000 0.000 0.291 344 I C 1.465 177.554 176.117 -0.047 0.000 1.018 344 I CA -0.913 60.315 61.300 -0.119 0.000 1.260 344 I CB -0.090 37.763 38.000 -0.244 0.000 1.390 344 I HN 0.934 nan 8.210 nan 0.000 0.475 345 A N 5.624 128.429 122.820 -0.026 0.000 1.927 345 A HA -0.204 4.116 4.320 0.000 0.000 0.220 345 A C 1.937 179.518 177.584 -0.005 0.000 1.185 345 A CA 1.663 53.693 52.037 -0.011 0.000 0.639 345 A CB -0.295 18.698 19.000 -0.012 0.000 0.820 345 A HN 0.695 nan 8.150 nan 0.000 0.451 346 E N -0.485 119.708 120.200 -0.012 0.000 2.051 346 E HA -0.142 4.208 4.350 0.000 0.000 0.192 346 E C 2.239 178.850 176.600 0.019 0.000 0.991 346 E CA 1.716 58.118 56.400 0.004 0.000 0.799 346 E CB -0.728 28.971 29.700 -0.001 0.000 0.748 346 E HN 0.688 nan 8.360 nan 0.000 0.449 347 V N -0.942 118.976 119.914 0.006 0.000 2.548 347 V HA -0.168 3.952 4.120 0.000 0.000 0.249 347 V C 1.883 178.013 176.094 0.060 0.000 1.055 347 V CA 1.167 63.488 62.300 0.035 0.000 1.065 347 V CB -0.391 31.444 31.823 0.019 0.000 0.681 347 V HN 0.062 nan 8.190 nan 0.000 0.462 348 Q N 0.848 120.678 119.800 0.049 0.000 2.096 348 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 348 Q C 2.407 178.463 176.000 0.093 0.000 0.982 348 Q CA 2.477 58.324 55.803 0.073 0.000 0.850 348 Q CB -0.466 28.302 28.738 0.051 0.000 0.901 348 Q HN 0.755 nan 8.270 nan 0.000 0.422 349 R N 0.131 120.670 120.500 0.065 0.000 2.075 349 R HA -0.043 4.297 4.340 0.000 0.000 0.232 349 R C 2.176 178.544 176.300 0.114 0.000 1.126 349 R CA 1.148 57.296 56.100 0.081 0.000 0.963 349 R CB -0.180 30.143 30.300 0.038 0.000 0.858 349 R HN 0.226 nan 8.270 nan 0.000 0.435 350 A N 0.680 123.550 122.820 0.083 0.000 1.933 350 A HA -0.148 4.172 4.320 0.000 0.000 0.218 350 A C 1.924 179.553 177.584 0.075 0.000 1.175 350 A CA 1.081 53.162 52.037 0.075 0.000 0.628 350 A CB -0.400 18.641 19.000 0.068 0.000 0.814 350 A HN 0.259 nan 8.150 nan 0.000 0.444 351 L N -2.189 119.089 121.223 0.091 0.000 2.044 351 L HA -0.055 4.285 4.340 0.000 0.000 0.205 351 L C 2.319 179.233 176.870 0.074 0.000 1.075 351 L CA 1.810 56.696 54.840 0.077 0.000 0.747 351 L CB -1.320 40.798 42.059 0.099 0.000 0.903 351 L HN 0.583 nan 8.230 nan 0.000 0.435 352 Y N 0.644 120.947 120.300 0.004 0.000 2.145 352 Y HA -0.279 4.271 4.550 0.000 0.000 0.286 352 Y C 2.370 178.264 175.900 -0.010 0.000 1.145 352 Y CA 1.936 60.035 58.100 -0.002 0.000 1.148 352 Y CB -0.120 38.344 38.460 0.007 0.000 0.981 352 Y HN 0.255 nan 8.280 nan 0.000 0.507 353 D N 0.055 120.557 120.400 0.169 0.000 2.104 353 D HA -0.207 4.433 4.640 0.000 0.000 0.194 353 D C 2.290 178.572 176.300 -0.030 0.000 0.994 353 D CA 1.620 55.666 54.000 0.076 0.000 0.830 353 D CB -0.711 40.148 40.800 0.099 0.000 0.959 353 D HN 0.479 nan 8.370 nan 0.000 0.452 354 A N 0.213 123.017 122.820 -0.027 0.000 1.933 354 A HA -0.174 4.146 4.320 0.000 0.000 0.218 354 A C 2.361 179.872 177.584 -0.122 0.000 1.175 354 A CA 2.167 54.169 52.037 -0.058 0.000 0.628 354 A CB -0.898 18.076 19.000 -0.043 0.000 0.814 354 A HN 0.235 nan 8.150 nan 0.000 0.444 355 T N -0.274 114.172 114.554 -0.180 0.000 2.746 355 T HA -0.129 4.221 4.350 0.000 0.000 0.267 355 T C 1.966 176.534 174.700 -0.221 0.000 1.039 355 T CA 1.678 63.618 62.100 -0.267 0.000 1.142 355 T CB -0.153 68.524 68.868 -0.319 0.000 0.866 355 T HN 0.523 nan 8.240 nan 0.000 0.444 356 K N 0.886 121.137 120.400 -0.247 0.000 1.991 356 K HA -0.044 4.276 4.320 0.000 0.000 0.212 356 K C 2.703 179.243 176.600 -0.100 0.000 1.049 356 K CA 1.269 57.441 56.287 -0.190 0.000 0.932 356 K CB -0.439 31.947 32.500 -0.189 0.000 0.717 356 K HN 0.262 nan 8.250 nan 0.000 0.441 357 A N 0.812 123.587 122.820 -0.075 0.000 1.869 357 A HA -0.206 4.114 4.320 0.000 0.000 0.218 357 A C 2.337 179.895 177.584 -0.043 0.000 1.203 357 A CA 2.290 54.301 52.037 -0.043 0.000 0.638 357 A CB -1.005 17.977 19.000 -0.029 0.000 0.831 357 A HN 0.148 nan 8.150 nan 0.000 0.450 358 V N 0.022 119.901 119.914 -0.059 0.000 2.548 358 V HA -0.175 3.945 4.120 0.000 0.000 0.249 358 V C 2.839 178.911 176.094 -0.036 0.000 1.055 358 V CA 2.184 64.454 62.300 -0.049 0.000 1.065 358 V CB -0.808 30.974 31.823 -0.068 0.000 0.681 358 V HN 0.774 nan 8.190 nan 0.000 0.462 359 S N 0.189 115.860 115.700 -0.049 0.000 2.355 359 S HA 0.003 4.473 4.470 0.000 0.000 0.222 359 S C 1.856 176.453 174.600 -0.006 0.000 1.031 359 S CA 2.307 60.499 58.200 -0.013 0.000 0.993 359 S CB -0.058 63.127 63.200 -0.025 0.000 0.859 359 S HN 1.164 nan 8.310 nan 0.000 0.453 360 G N -0.555 108.234 108.800 -0.019 0.000 2.232 360 G HA2 -0.131 3.829 3.960 0.000 0.000 0.226 360 G HA3 -0.131 3.829 3.960 0.000 0.000 0.226 360 G C 0.468 175.362 174.900 -0.010 0.000 0.996 360 G CA 0.457 45.551 45.100 -0.011 0.000 0.626 360 G HN 1.416 nan 8.290 nan 0.000 0.509 361 M N 2.268 121.859 119.600 -0.015 0.000 2.356 361 M HA 0.575 5.055 4.480 0.000 0.000 0.348 361 M C -1.035 175.256 176.300 -0.015 0.000 1.595 361 M CA -0.318 54.974 55.300 -0.013 0.000 1.095 361 M CB -0.861 31.727 32.600 -0.019 0.000 1.963 361 M HN 0.285 nan 8.290 nan 0.000 0.459 362 P HA 0.395 nan 4.420 nan 0.000 0.271 362 P C 1.000 178.309 177.300 0.015 0.000 1.220 362 P CA 1.523 64.626 63.100 0.005 0.000 0.768 362 P CB 0.521 32.227 31.700 0.009 0.000 0.848 363 G N 5.120 113.934 108.800 0.024 0.000 2.660 363 G HA2 -0.323 3.637 3.960 0.000 0.000 0.321 363 G HA3 -0.323 3.637 3.960 0.000 0.000 0.321 363 G C 0.407 175.348 174.900 0.068 0.000 1.246 363 G CA 0.732 45.861 45.100 0.050 0.000 1.000 363 G HN 0.742 nan 8.290 nan 0.000 0.550 364 E N 0.824 121.074 120.200 0.084 0.000 2.304 364 E HA 0.444 4.794 4.350 0.000 0.000 0.212 364 E C 1.139 177.778 176.600 0.064 0.000 1.185 364 E CA 0.466 56.934 56.400 0.114 0.000 1.326 364 E CB 0.640 30.416 29.700 0.127 0.000 1.283 364 E HN 0.476 nan 8.360 nan 0.000 0.440 365 E N 0.354 120.573 120.200 0.031 0.000 2.299 365 E HA -0.088 4.262 4.350 0.000 0.000 0.193 365 E C 1.886 178.492 176.600 0.009 0.000 0.998 365 E CA 0.848 57.259 56.400 0.019 0.000 0.851 365 E CB 0.281 29.987 29.700 0.011 0.000 0.795 365 E HN 0.397 nan 8.360 nan 0.000 0.492 366 V N -0.137 119.766 119.914 -0.019 0.000 2.469 366 V HA -0.254 3.866 4.120 0.000 0.000 0.251 366 V C 1.935 178.029 176.094 0.000 0.000 1.064 366 V CA 1.367 63.636 62.300 -0.052 0.000 1.066 366 V CB -0.589 31.106 31.823 -0.214 0.000 0.667 366 V HN 0.104 nan 8.190 nan 0.000 0.461 367 K N 0.423 120.846 120.400 0.038 0.000 2.293 367 K HA -0.286 4.034 4.320 0.000 0.000 0.204 367 K C 2.149 178.771 176.600 0.036 0.000 1.045 367 K CA 2.195 58.518 56.287 0.059 0.000 0.933 367 K CB -0.216 32.324 32.500 0.068 0.000 0.736 367 K HN 0.813 nan 8.250 nan 0.000 0.463 368 Q N 0.971 120.787 119.800 0.026 0.000 1.946 368 Q HA -0.140 4.200 4.340 0.000 0.000 0.199 368 Q C 1.679 177.691 176.000 0.019 0.000 0.979 368 Q CA 1.362 57.176 55.803 0.019 0.000 0.834 368 Q CB 0.014 28.762 28.738 0.016 0.000 0.899 368 Q HN 0.328 nan 8.270 nan 0.000 0.431 369 R N 0.153 120.672 120.500 0.032 0.000 2.356 369 R HA 0.202 4.542 4.340 0.000 0.000 0.234 369 R C -0.575 175.779 176.300 0.091 0.000 0.929 369 R CA -0.097 56.029 56.100 0.042 0.000 1.084 369 R CB 0.059 30.391 30.300 0.053 0.000 1.105 369 R HN 0.144 nan 8.270 nan 0.000 0.515 370 L N 0.701 121.971 121.223 0.078 0.000 2.446 370 L HA 0.504 4.845 4.340 0.000 0.000 0.268 370 L C -1.444 175.464 176.870 0.063 0.000 0.975 370 L CA -0.766 54.133 54.840 0.099 0.000 0.848 370 L CB 1.721 43.814 42.059 0.056 0.000 1.225 370 L HN -0.018 nan 8.230 nan 0.000 0.410 371 R N 2.856 123.383 120.500 0.045 0.000 2.664 371 R HA 0.683 5.023 4.340 0.000 0.000 0.286 371 R C -0.824 175.459 176.300 -0.028 0.000 0.967 371 R CA -0.706 55.396 56.100 0.004 0.000 0.933 371 R CB 2.058 32.342 30.300 -0.025 0.000 1.146 371 R HN 0.617 nan 8.270 nan 0.000 0.468 372 T N 0.778 115.284 114.554 -0.081 0.000 2.779 372 T HA 0.728 5.078 4.350 0.000 0.000 0.280 372 T C -0.191 174.235 174.700 -0.457 0.000 0.987 372 T CA -0.421 61.558 62.100 -0.203 0.000 0.966 372 T CB 1.764 70.551 68.868 -0.135 0.000 0.933 372 T HN 0.789 nan 8.240 nan 0.000 0.442 373 G N 1.346 109.739 108.800 -0.678 0.000 2.430 373 G HA2 0.525 4.485 3.960 0.000 0.000 0.300 373 G HA3 0.525 4.485 3.960 0.000 0.000 0.300 373 G C -0.487 174.188 174.900 -0.374 0.000 1.330 373 G CA -0.478 44.166 45.100 -0.760 0.000 0.813 373 G HN 0.774 nan 8.290 nan 0.000 0.487 374 T N -1.722 112.824 114.554 -0.014 0.000 2.897 374 T HA 0.602 4.952 4.350 0.000 0.000 0.294 374 T C -0.155 174.459 174.700 -0.142 0.000 1.004 374 T CA -0.400 61.690 62.100 -0.017 0.000 1.106 374 T CB 1.363 70.241 68.868 0.018 0.000 0.949 374 T HN 0.805 nan 8.240 nan 0.000 0.520 375 V N 3.621 123.423 119.914 -0.187 0.000 2.581 375 V HA 0.481 4.601 4.120 0.000 0.000 0.303 375 V C -0.040 175.970 176.094 -0.139 0.000 1.041 375 V CA -0.883 61.321 62.300 -0.160 0.000 0.907 375 V CB 1.994 33.764 31.823 -0.089 0.000 0.994 375 V HN 0.897 nan 8.190 nan 0.000 0.442 376 V N 3.679 123.436 119.914 -0.263 0.000 2.370 376 V HA 0.384 4.504 4.120 0.000 0.000 0.279 376 V C 0.286 176.238 176.094 -0.238 0.000 1.029 376 V CA -0.171 61.952 62.300 -0.296 0.000 0.870 376 V CB 1.743 33.204 31.823 -0.602 0.000 0.984 376 V HN 0.985 nan 8.190 nan 0.000 0.451 377 T N 3.802 118.270 114.554 -0.145 0.000 2.771 377 T HA 0.497 4.847 4.350 0.000 0.000 0.281 377 T C -0.032 174.575 174.700 -0.154 0.000 0.982 377 T CA -0.216 61.801 62.100 -0.138 0.000 0.978 377 T CB 1.431 70.234 68.868 -0.108 0.000 0.930 377 T HN 0.744 nan 8.240 nan 0.000 0.447 378 T N 0.995 115.467 114.554 -0.137 0.000 2.907 378 T HA 0.377 4.727 4.350 0.000 0.000 0.292 378 T C 0.066 174.740 174.700 -0.043 0.000 1.043 378 T CA -0.868 61.174 62.100 -0.096 0.000 1.003 378 T CB 1.271 70.113 68.868 -0.044 0.000 1.084 378 T HN 0.614 nan 8.240 nan 0.000 0.483 379 D N 1.541 121.935 120.400 -0.010 0.000 2.328 379 D HA 0.113 4.753 4.640 0.000 0.000 0.221 379 D C 0.039 176.396 176.300 0.095 0.000 1.072 379 D CA -0.111 53.916 54.000 0.045 0.000 0.850 379 D CB 0.191 41.044 40.800 0.090 0.000 0.922 379 D HN 0.423 nan 8.370 nan 0.000 0.516 380 D N 0.665 121.140 120.400 0.125 0.000 2.462 380 D HA 0.151 4.791 4.640 0.000 0.000 0.249 380 D C 1.194 177.628 176.300 0.224 0.000 1.117 380 D CA -0.651 53.446 54.000 0.162 0.000 0.900 380 D CB 0.960 41.873 40.800 0.188 0.000 1.039 380 D HN -0.090 nan 8.370 nan 0.000 0.516 381 R N 3.008 123.615 120.500 0.177 0.000 2.105 381 R HA -0.064 4.276 4.340 0.000 0.000 0.239 381 R C 0.279 176.717 176.300 0.231 0.000 1.135 381 R CA 1.338 57.569 56.100 0.220 0.000 0.967 381 R CB -0.074 30.303 30.300 0.129 0.000 0.861 381 R HN 0.345 nan 8.270 nan 0.000 0.442 382 N N 1.379 120.152 118.700 0.122 0.000 2.843 382 N HA -0.012 4.728 4.740 0.000 0.000 0.284 382 N C 0.415 175.918 175.510 -0.013 0.000 1.274 382 N CA -0.167 52.878 53.050 -0.009 0.000 1.045 382 N CB 0.126 38.601 38.487 -0.019 0.000 1.370 382 N HN 0.421 nan 8.380 nan 0.000 0.525 383 W N 0.314 121.649 121.300 0.058 0.000 2.364 383 W HA -0.123 4.537 4.660 -0.000 0.000 0.281 383 W C 0.565 177.125 176.519 0.067 0.000 1.219 383 W CA 0.604 57.994 57.345 0.076 0.000 1.220 383 W CB -0.577 28.967 29.460 0.140 0.000 1.127 383 W HN 0.171 nan 8.180 nan 0.000 0.556 384 E N 1.412 121.051 120.200 -0.935 0.000 2.171 384 E HA -0.183 4.168 4.350 0.000 0.000 0.197 384 E C 2.269 178.700 176.600 -0.282 0.000 0.997 384 E CA 1.928 57.851 56.400 -0.795 0.000 0.810 384 E CB -0.752 28.443 29.700 -0.843 0.000 0.738 384 E HN 0.299 nan 8.360 nan 0.000 0.467 385 L N -0.135 120.979 121.223 -0.181 0.000 2.353 385 L HA -0.079 4.261 4.340 0.000 0.000 0.220 385 L C 1.487 178.340 176.870 -0.029 0.000 1.133 385 L CA 0.932 55.722 54.840 -0.084 0.000 0.798 385 L CB -0.080 41.946 42.059 -0.056 0.000 0.922 385 L HN 0.005 nan 8.230 nan 0.000 0.445 386 R N -1.973 118.532 120.500 0.010 0.000 2.662 386 R HA 0.036 4.376 4.340 0.000 0.000 0.396 386 R C 1.101 177.433 176.300 0.052 0.000 1.096 386 R CA -0.281 55.838 56.100 0.031 0.000 1.081 386 R CB 0.264 30.594 30.300 0.051 0.000 1.382 386 R HN 0.051 nan 8.270 nan 0.000 0.580 387 Y N 1.335 121.601 120.300 -0.056 0.000 2.102 387 Y HA -0.326 4.225 4.550 0.000 0.000 0.280 387 Y C 1.947 177.789 175.900 -0.095 0.000 1.178 387 Y CA 2.039 60.109 58.100 -0.050 0.000 1.146 387 Y CB -0.277 38.143 38.460 -0.067 0.000 0.968 387 Y HN 0.003 nan 8.280 nan 0.000 0.504 388 S N 0.437 115.953 115.700 -0.305 0.000 2.381 388 S HA -0.347 4.123 4.470 0.000 0.000 0.230 388 S C 2.291 176.687 174.600 -0.341 0.000 1.052 388 S CA 1.696 59.674 58.200 -0.369 0.000 1.068 388 S CB -1.090 62.011 63.200 -0.164 0.000 0.918 388 S HN 0.687 nan 8.310 nan 0.000 0.448 389 A N 1.240 123.928 122.820 -0.221 0.000 1.855 389 A HA -0.038 4.282 4.320 0.000 0.000 0.215 389 A C 2.342 179.783 177.584 -0.238 0.000 1.191 389 A CA 1.777 53.710 52.037 -0.172 0.000 0.613 389 A CB -0.953 17.993 19.000 -0.089 0.000 0.829 389 A HN 0.457 nan 8.150 nan 0.000 0.442 390 S N 0.191 115.708 115.700 -0.305 0.000 2.442 390 S HA -0.005 4.465 4.470 0.000 0.000 0.236 390 S C 2.171 176.334 174.600 -0.729 0.000 1.007 390 S CA 0.930 58.820 58.200 -0.517 0.000 0.965 390 S CB -0.491 62.296 63.200 -0.687 0.000 0.773 390 S HN 0.791 nan 8.310 nan 0.000 0.504 391 A N 1.968 124.370 122.820 -0.697 0.000 1.881 391 A HA -0.197 4.123 4.320 0.000 0.000 0.219 391 A C 2.121 179.582 177.584 -0.205 0.000 1.215 391 A CA 1.930 53.628 52.037 -0.565 0.000 0.648 391 A CB -0.992 17.557 19.000 -0.752 0.000 0.832 391 A HN 0.457 nan 8.150 nan 0.000 0.455 392 L N -0.557 120.563 121.223 -0.172 0.000 2.042 392 L HA -0.162 4.178 4.340 0.000 0.000 0.210 392 L C 2.511 179.388 176.870 0.012 0.000 1.076 392 L CA 2.264 57.068 54.840 -0.060 0.000 0.749 392 L CB -0.462 41.560 42.059 -0.062 0.000 0.893 392 L HN 0.375 nan 8.230 nan 0.000 0.432 393 R N -1.893 118.621 120.500 0.024 0.000 2.115 393 R HA -0.100 4.240 4.340 0.000 0.000 0.230 393 R C 2.134 178.596 176.300 0.271 0.000 1.111 393 R CA 1.205 57.379 56.100 0.124 0.000 0.976 393 R CB -0.293 30.086 30.300 0.132 0.000 0.870 393 R HN 0.278 nan 8.270 nan 0.000 0.445 394 F N 1.303 121.249 119.950 -0.007 0.000 2.186 394 F HA -0.123 4.404 4.527 0.000 0.000 0.299 394 F C 1.979 177.788 175.800 0.016 0.000 1.090 394 F CA 0.891 58.892 58.000 0.002 0.000 1.307 394 F CB -0.683 38.345 39.000 0.048 0.000 1.019 394 F HN -0.003 nan 8.300 nan 0.000 0.489 395 N N 0.346 119.181 118.700 0.225 0.000 2.142 395 N HA -0.111 4.629 4.740 0.000 0.000 0.186 395 N C 2.183 177.744 175.510 0.085 0.000 1.023 395 N CA 0.865 53.993 53.050 0.131 0.000 0.852 395 N CB -0.726 37.816 38.487 0.091 0.000 0.998 395 N HN 0.253 nan 8.380 nan 0.000 0.424 396 L N 0.870 122.138 121.223 0.074 0.000 2.083 396 L HA -0.103 4.237 4.340 0.000 0.000 0.209 396 L C 2.000 178.894 176.870 0.041 0.000 1.083 396 L CA 1.219 56.087 54.840 0.048 0.000 0.752 396 L CB -0.401 41.681 42.059 0.038 0.000 0.899 396 L HN 0.241 nan 8.230 nan 0.000 0.433 397 S N -0.832 114.897 115.700 0.049 0.000 2.631 397 S HA 0.005 4.475 4.470 0.000 0.000 0.217 397 S C 1.016 175.626 174.600 0.016 0.000 0.958 397 S CA -0.397 57.816 58.200 0.021 0.000 0.920 397 S CB -0.156 63.046 63.200 0.003 0.000 0.776 397 S HN 0.374 nan 8.310 nan 0.000 0.517 398 R N 0.434 120.956 120.500 0.036 0.000 3.610 398 R HA -0.178 4.162 4.340 0.000 0.000 0.274 398 R C 0.437 176.738 176.300 0.001 0.000 1.123 398 R CA 0.404 56.524 56.100 0.033 0.000 0.747 398 R CB -2.685 27.638 30.300 0.038 0.000 1.149 398 R HN 0.688 nan 8.270 nan 0.000 0.471 399 A N 0.145 122.941 122.820 -0.040 0.000 2.587 399 A HA 0.093 4.413 4.320 0.000 0.000 0.235 399 A C 1.314 178.829 177.584 -0.115 0.000 1.044 399 A CA 0.601 52.552 52.037 -0.144 0.000 0.754 399 A CB 0.580 19.369 19.000 -0.351 0.000 0.968 399 A HN 0.166 nan 8.150 nan 0.000 0.509 400 V N 1.605 121.438 119.914 -0.135 0.000 3.645 400 V HA 0.507 4.627 4.120 0.000 0.000 0.275 400 V C 0.885 176.908 176.094 -0.118 0.000 1.356 400 V CA 1.583 63.822 62.300 -0.102 0.000 1.051 400 V CB -0.250 31.509 31.823 -0.106 0.000 0.828 400 V HN 1.437 nan 8.190 nan 0.000 0.441 401 A N -0.374 122.336 122.820 -0.184 0.000 2.566 401 A HA 0.747 5.067 4.320 0.000 0.000 0.290 401 A C -1.805 175.598 177.584 -0.302 0.000 1.071 401 A CA -0.324 51.601 52.037 -0.187 0.000 0.658 401 A CB 1.541 20.467 19.000 -0.124 0.000 1.285 401 A HN 0.104 nan 8.150 nan 0.000 0.427 402 I N 1.052 121.444 120.570 -0.296 0.000 2.656 402 I HA 0.587 4.757 4.170 0.000 0.000 0.292 402 I C -1.735 174.236 176.117 -0.244 0.000 1.144 402 I CA -0.321 60.742 61.300 -0.395 0.000 1.038 402 I CB 1.853 39.426 38.000 -0.711 0.000 1.244 402 I HN 0.998 nan 8.210 nan 0.000 0.420 403 D N 5.911 126.182 120.400 -0.215 0.000 2.812 403 D HA 0.319 4.959 4.640 0.000 0.000 0.318 403 D C -0.865 175.349 176.300 -0.142 0.000 1.234 403 D CA -0.587 53.313 54.000 -0.166 0.000 0.989 403 D CB 1.814 42.523 40.800 -0.152 0.000 1.442 403 D HN 0.560 nan 8.370 nan 0.000 0.537 404 M N -0.573 118.947 119.600 -0.134 0.000 2.412 404 M HA 0.222 4.702 4.480 0.000 0.000 0.315 404 M C -0.165 176.065 176.300 -0.117 0.000 1.092 404 M CA 0.154 55.392 55.300 -0.103 0.000 0.974 404 M CB 0.728 33.291 32.600 -0.062 0.000 1.437 404 M HN 0.305 nan 8.290 nan 0.000 0.524 405 E N -1.398 118.724 120.200 -0.130 0.000 2.608 405 E HA 0.183 4.533 4.350 0.000 0.000 0.204 405 E C 1.557 178.063 176.600 -0.155 0.000 0.884 405 E CA 0.148 56.456 56.400 -0.154 0.000 1.533 405 E CB 0.329 29.927 29.700 -0.169 0.000 1.559 405 E HN 0.027 nan 8.360 nan 0.000 0.864 406 S N 1.310 116.955 115.700 -0.091 0.000 2.404 406 S HA -0.335 4.135 4.470 0.000 0.000 0.230 406 S C 2.137 176.575 174.600 -0.270 0.000 1.046 406 S CA 1.955 60.132 58.200 -0.039 0.000 1.135 406 S CB -0.571 62.724 63.200 0.159 0.000 1.056 406 S HN 0.445 nan 8.310 nan 0.000 0.426 407 A N 0.818 123.449 122.820 -0.315 0.000 1.908 407 A HA -0.155 4.166 4.320 0.000 0.000 0.218 407 A C 2.348 179.654 177.584 -0.463 0.000 1.181 407 A CA 2.326 54.002 52.037 -0.602 0.000 0.627 407 A CB -1.498 17.336 19.000 -0.275 0.000 0.818 407 A HN 0.572 nan 8.150 nan 0.000 0.445 408 T N 0.625 114.999 114.554 -0.300 0.000 2.684 408 T HA -0.143 4.207 4.350 0.000 0.000 0.267 408 T C 1.781 176.327 174.700 -0.257 0.000 1.036 408 T CA 1.526 63.475 62.100 -0.252 0.000 1.148 408 T CB -0.337 68.403 68.868 -0.215 0.000 0.863 408 T HN 0.318 nan 8.240 nan 0.000 0.436 409 I N 1.846 122.253 120.570 -0.271 0.000 2.226 409 I HA -0.115 4.056 4.170 0.000 0.000 0.245 409 I C 2.946 179.023 176.117 -0.067 0.000 1.100 409 I CA 1.125 62.294 61.300 -0.218 0.000 1.374 409 I CB -1.717 36.167 38.000 -0.193 0.000 1.057 409 I HN 0.210 nan 8.210 nan 0.000 0.413 410 A N 0.943 123.577 122.820 -0.311 0.000 1.877 410 A HA -0.116 4.204 4.320 0.000 0.000 0.216 410 A C 2.577 179.715 177.584 -0.744 0.000 1.186 410 A CA 2.105 53.747 52.037 -0.659 0.000 0.620 410 A CB -0.842 17.563 19.000 -0.992 0.000 0.822 410 A HN 0.410 nan 8.150 nan 0.000 0.443 411 A N -1.376 121.155 122.820 -0.482 0.000 1.930 411 A HA -0.159 4.161 4.320 0.000 0.000 0.217 411 A C 2.139 179.639 177.584 -0.140 0.000 1.175 411 A CA 1.604 53.455 52.037 -0.310 0.000 0.627 411 A CB -0.433 18.405 19.000 -0.270 0.000 0.815 411 A HN 0.501 nan 8.150 nan 0.000 0.443 412 Q N -0.538 119.226 119.800 -0.060 0.000 2.079 412 Q HA -0.115 4.225 4.340 0.000 0.000 0.200 412 Q C 2.259 178.451 176.000 0.321 0.000 0.974 412 Q CA 1.547 57.414 55.803 0.107 0.000 0.840 412 Q CB -0.918 27.991 28.738 0.285 0.000 0.898 412 Q HN 0.650 nan 8.270 nan 0.000 0.430 413 G N -0.128 108.935 108.800 0.438 0.000 2.440 413 G HA2 -0.311 3.649 3.960 0.000 0.000 0.218 413 G HA3 -0.311 3.649 3.960 0.000 0.000 0.218 413 G C 1.393 176.417 174.900 0.208 0.000 1.154 413 G CA 0.921 46.238 45.100 0.361 0.000 0.767 413 G HN 0.425 nan 8.290 nan 0.000 0.552 414 Y N 1.451 121.670 120.300 -0.135 0.000 2.145 414 Y HA -0.061 4.489 4.550 0.000 0.000 0.286 414 Y C 3.047 178.898 175.900 -0.081 0.000 1.145 414 Y CA 1.860 59.952 58.100 -0.014 0.000 1.148 414 Y CB -0.120 38.249 38.460 -0.151 0.000 0.981 414 Y HN 0.035 nan 8.280 nan 0.000 0.507 415 R N -0.714 119.717 120.500 -0.115 0.000 2.083 415 R HA -0.168 4.172 4.340 0.000 0.000 0.237 415 R C 1.317 177.357 176.300 -0.433 0.000 1.137 415 R CA 1.741 57.605 56.100 -0.394 0.000 0.951 415 R CB -0.665 29.227 30.300 -0.681 0.000 0.851 415 R HN 0.345 nan 8.270 nan 0.000 0.434 416 F N 0.635 120.594 119.950 0.015 0.000 2.664 416 F HA 0.223 4.750 4.527 0.000 0.000 0.301 416 F C 0.152 175.924 175.800 -0.047 0.000 1.126 416 F CA -0.525 57.469 58.000 -0.009 0.000 1.373 416 F CB -0.183 38.867 39.000 0.085 0.000 1.042 416 F HN -0.177 nan 8.300 nan 0.000 0.535 417 R N -0.439 120.070 120.500 0.016 0.000 3.251 417 R HA -0.140 4.200 4.340 0.000 0.000 0.249 417 R C -1.321 174.946 176.300 -0.055 0.000 0.949 417 R CA 0.118 56.196 56.100 -0.037 0.000 0.645 417 R CB -2.495 27.776 30.300 -0.050 0.000 1.065 417 R HN 0.095 nan 8.270 nan 0.000 0.452 418 V N 0.841 120.703 119.914 -0.087 0.000 2.407 418 V HA 0.352 4.472 4.120 0.000 0.000 0.291 418 V C -1.901 174.064 176.094 -0.216 0.000 1.018 418 V CA -2.259 59.859 62.300 -0.303 0.000 0.842 418 V CB 2.220 33.569 31.823 -0.790 0.000 0.996 418 V HN 0.032 nan 8.190 nan 0.000 0.426 419 P HA 0.049 nan 4.420 nan 0.000 0.263 419 P C -1.329 175.904 177.300 -0.112 0.000 1.168 419 P CA 0.633 63.616 63.100 -0.194 0.000 0.759 419 P CB 0.031 31.638 31.700 -0.155 0.000 0.782 420 Y N 0.369 120.701 120.300 0.052 0.000 2.588 420 Y HA 0.888 5.438 4.550 0.000 0.000 0.343 420 Y C -0.212 175.831 175.900 0.238 0.000 1.065 420 Y CA -1.418 56.809 58.100 0.212 0.000 1.038 420 Y CB 1.105 39.760 38.460 0.324 0.000 1.297 420 Y HN 0.593 nan 8.280 nan 0.000 0.467 421 G N -0.062 109.028 108.800 0.483 0.000 2.632 421 G HA2 0.523 4.483 3.960 0.000 0.000 0.292 421 G HA3 0.523 4.483 3.960 0.000 0.000 0.292 421 G C -1.748 173.372 174.900 0.367 0.000 1.465 421 G CA -0.509 44.816 45.100 0.375 0.000 0.824 421 G HN 1.203 nan 8.290 nan 0.000 0.509 422 T N -0.606 114.146 114.554 0.331 0.000 2.881 422 T HA 0.639 4.989 4.350 0.000 0.000 0.290 422 T C -1.173 173.659 174.700 0.221 0.000 1.000 422 T CA -0.799 61.469 62.100 0.280 0.000 0.978 422 T CB 1.717 70.779 68.868 0.324 0.000 0.997 422 T HN 0.812 nan 8.240 nan 0.000 0.443 423 L N 5.538 126.895 121.223 0.223 0.000 2.377 423 L HA 0.545 4.885 4.340 0.000 0.000 0.270 423 L C -1.113 175.997 176.870 0.399 0.000 0.991 423 L CA -0.772 54.224 54.840 0.260 0.000 0.851 423 L CB 0.760 42.954 42.059 0.225 0.000 1.218 423 L HN 0.815 nan 8.230 nan 0.000 0.420 424 L N 3.634 125.038 121.223 0.302 0.000 2.352 424 L HA 0.532 4.872 4.340 0.000 0.000 0.269 424 L C -0.154 176.809 176.870 0.156 0.000 1.034 424 L CA -0.594 54.400 54.840 0.257 0.000 0.806 424 L CB 2.234 44.358 42.059 0.108 0.000 1.244 424 L HN 0.568 nan 8.230 nan 0.000 0.447 425 C N 2.152 121.459 119.300 0.012 0.000 2.319 425 C HA 0.495 4.955 4.460 0.000 0.000 0.323 425 C C 0.260 175.180 174.990 -0.117 0.000 1.277 425 C CA -0.588 58.323 59.018 -0.178 0.000 1.517 425 C CB 0.725 28.292 27.740 -0.289 0.000 2.206 425 C HN 0.527 nan 8.230 nan 0.000 0.486 426 V N 7.322 127.140 119.914 -0.160 0.000 2.434 426 V HA 0.125 4.245 4.120 0.000 0.000 0.281 426 V C 1.214 177.175 176.094 -0.220 0.000 1.005 426 V CA 1.070 63.280 62.300 -0.151 0.000 1.089 426 V CB 0.635 32.385 31.823 -0.121 0.000 0.978 426 V HN 1.053 nan 8.190 nan 0.000 0.474 427 S N 1.788 117.282 115.700 -0.344 0.000 2.663 427 S HA 0.391 4.861 4.470 0.000 0.000 0.243 427 S C -0.192 174.238 174.600 -0.283 0.000 1.009 427 S CA -0.375 57.484 58.200 -0.569 0.000 0.988 427 S CB 0.137 62.543 63.200 -1.323 0.000 0.896 427 S HN 0.816 nan 8.310 nan 0.000 0.502 428 D N 0.342 120.650 120.400 -0.154 0.000 2.783 428 D HA 0.283 4.923 4.640 0.000 0.000 0.253 428 D C -1.920 174.367 176.300 -0.021 0.000 1.206 428 D CA -0.407 53.545 54.000 -0.080 0.000 0.740 428 D CB 0.909 41.677 40.800 -0.054 0.000 1.313 428 D HN 0.015 nan 8.370 nan 0.000 0.427 429 K N 3.125 123.525 120.400 0.001 0.000 2.920 429 K HA 0.295 4.615 4.320 0.000 0.000 0.175 429 K C -2.134 174.502 176.600 0.060 0.000 1.099 429 K CA -1.453 54.873 56.287 0.066 0.000 0.939 429 K CB 1.759 34.298 32.500 0.065 0.000 1.148 429 K HN 0.139 nan 8.250 nan 0.000 0.613 430 P HA -0.208 nan 4.420 nan 0.000 0.216 430 P C 0.587 177.791 177.300 -0.160 0.000 1.154 430 P CA 1.070 64.146 63.100 -0.040 0.000 0.865 430 P CB 0.268 32.022 31.700 0.090 0.000 0.789 431 L N -2.079 119.033 121.223 -0.186 0.000 2.653 431 L HA 0.079 4.419 4.340 0.000 0.000 0.231 431 L C 0.869 177.311 176.870 -0.713 0.000 1.153 431 L CA 1.177 55.723 54.840 -0.490 0.000 0.933 431 L CB -1.551 40.165 42.059 -0.572 0.000 1.175 431 L HN 0.217 nan 8.230 nan 0.000 0.473 432 H N -1.281 117.746 119.070 -0.071 0.000 2.777 432 H HA 0.438 4.994 4.556 0.000 0.000 0.244 432 H C 1.173 176.463 175.328 -0.063 0.000 1.185 432 H CA 0.456 56.469 56.048 -0.057 0.000 0.945 432 H CB 0.962 30.698 29.762 -0.042 0.000 1.994 432 H HN 0.236 nan 8.280 nan 0.000 0.638 433 G N 2.055 110.844 108.800 -0.019 0.000 2.569 433 G HA2 -0.362 3.599 3.960 0.000 0.000 0.259 433 G HA3 -0.362 3.599 3.960 0.000 0.000 0.259 433 G C 0.258 175.142 174.900 -0.026 0.000 1.263 433 G CA 0.435 45.515 45.100 -0.032 0.000 0.928 433 G HN 0.474 nan 8.290 nan 0.000 0.572 434 E N -2.892 117.282 120.200 -0.044 0.000 2.586 434 E HA -0.172 4.179 4.350 0.000 0.000 0.259 434 E C 0.973 177.531 176.600 -0.069 0.000 1.107 434 E CA 0.993 57.354 56.400 -0.067 0.000 0.754 434 E CB -2.062 27.598 29.700 -0.066 0.000 1.335 434 E HN 2.200 nan 8.360 nan 0.000 0.411 435 I N 1.260 121.792 120.570 -0.064 0.000 2.533 435 I HA 0.464 4.634 4.170 0.000 0.000 0.284 435 I C 0.456 176.535 176.117 -0.064 0.000 1.109 435 I CA 1.024 62.284 61.300 -0.066 0.000 1.412 435 I CB 0.139 38.094 38.000 -0.075 0.000 1.396 435 I HN 0.319 nan 8.210 nan 0.000 0.543 436 K N 4.125 124.487 120.400 -0.063 0.000 2.707 436 K HA 0.788 5.108 4.320 0.000 0.000 0.275 436 K C -1.196 175.362 176.600 -0.070 0.000 1.060 436 K CA 0.166 56.419 56.287 -0.056 0.000 0.969 436 K CB -0.166 32.306 32.500 -0.047 0.000 1.379 436 K HN 2.039 nan 8.250 nan 0.000 0.409 437 L N 0.269 121.451 121.223 -0.069 0.000 2.304 437 L HA 0.960 5.300 4.340 0.000 0.000 0.268 437 L C -2.114 174.674 176.870 -0.137 0.000 1.010 437 L CA -2.719 52.054 54.840 -0.112 0.000 0.813 437 L CB 0.383 42.398 42.059 -0.072 0.000 1.315 437 L HN 0.608 nan 8.230 nan 0.000 0.445 438 P HA 0.329 nan 4.420 nan 0.000 0.255 438 P C 0.913 178.143 177.300 -0.117 0.000 1.173 438 P CA 2.000 64.917 63.100 -0.306 0.000 0.780 438 P CB 0.299 31.441 31.700 -0.931 0.000 0.758 439 G N 3.144 112.004 108.800 0.101 0.000 2.205 439 G HA2 -0.180 3.780 3.960 0.000 0.000 0.180 439 G HA3 -0.180 3.780 3.960 0.000 0.000 0.180 439 G C 0.558 175.508 174.900 0.084 0.000 1.004 439 G CA -0.423 44.765 45.100 0.146 0.000 0.670 439 G HN 0.459 nan 8.290 nan 0.000 0.496 440 Q N -0.176 119.663 119.800 0.065 0.000 2.189 440 Q HA 0.707 5.047 4.340 0.000 0.000 0.221 440 Q C 1.056 177.091 176.000 0.059 0.000 0.848 440 Q CA 1.080 56.910 55.803 0.045 0.000 1.007 440 Q CB 0.775 29.524 28.738 0.017 0.000 1.116 440 Q HN 1.704 nan 8.270 nan 0.000 0.481 441 A N 0.358 123.230 122.820 0.085 0.000 3.115 441 A HA -0.233 4.088 4.320 0.000 0.000 0.263 441 A C -0.441 177.220 177.584 0.127 0.000 1.391 441 A CA 0.320 52.412 52.037 0.091 0.000 0.778 441 A CB -2.428 16.610 19.000 0.064 0.000 1.034 441 A HN 0.516 nan 8.150 nan 0.000 0.551 442 N N -0.033 118.767 118.700 0.167 0.000 2.663 442 N HA 0.206 4.946 4.740 0.000 0.000 0.250 442 N C 1.308 176.998 175.510 0.300 0.000 1.129 442 N CA -0.065 53.128 53.050 0.238 0.000 0.995 442 N CB 0.233 38.855 38.487 0.224 0.000 1.324 442 N HN 0.576 nan 8.380 nan 0.000 0.512 443 R N 1.898 122.575 120.500 0.295 0.000 2.211 443 R HA -0.169 4.171 4.340 0.000 0.000 0.240 443 R C 0.488 176.808 176.300 0.035 0.000 1.144 443 R CA 1.624 57.783 56.100 0.098 0.000 0.992 443 R CB -0.016 30.252 30.300 -0.053 0.000 0.869 443 R HN 0.439 nan 8.270 nan 0.000 0.462 444 F N -1.284 118.687 119.950 0.035 0.000 2.234 444 F HA -0.072 4.455 4.527 0.000 0.000 0.296 444 F C 2.069 177.906 175.800 0.062 0.000 1.089 444 F CA 0.712 58.731 58.000 0.032 0.000 1.343 444 F CB -0.891 38.124 39.000 0.026 0.000 1.040 444 F HN 0.030 nan 8.300 nan 0.000 0.498 445 Y N 1.138 121.546 120.300 0.180 0.000 2.262 445 Y HA 0.018 4.568 4.550 0.000 0.000 0.295 445 Y C 2.185 178.145 175.900 0.099 0.000 1.121 445 Y CA 1.123 59.276 58.100 0.088 0.000 1.144 445 Y CB -0.379 38.116 38.460 0.057 0.000 1.043 445 Y HN -0.118 nan 8.280 nan 0.000 0.528 446 E N 0.140 120.304 120.200 -0.060 0.000 2.077 446 E HA -0.097 4.253 4.350 0.000 0.000 0.193 446 E C 2.023 178.535 176.600 -0.147 0.000 0.989 446 E CA 1.193 57.508 56.400 -0.141 0.000 0.800 446 E CB -0.988 28.716 29.700 0.007 0.000 0.746 446 E HN 0.510 nan 8.360 nan 0.000 0.452 447 G N 0.107 108.857 108.800 -0.084 0.000 3.262 447 G HA2 0.150 4.110 3.960 0.000 0.000 0.222 447 G HA3 0.150 4.110 3.960 0.000 0.000 0.222 447 G C 0.814 175.662 174.900 -0.087 0.000 1.269 447 G CA 0.596 45.639 45.100 -0.096 0.000 1.032 447 G HN 0.268 nan 8.290 nan 0.000 0.502 448 A N -0.544 122.209 122.820 -0.112 0.000 2.665 448 A HA 0.382 4.702 4.320 0.000 0.000 0.268 448 A C 1.498 179.042 177.584 -0.066 0.000 1.044 448 A CA -0.135 51.868 52.037 -0.056 0.000 0.993 448 A CB 0.195 19.180 19.000 -0.026 0.000 1.229 448 A HN 0.159 nan 8.150 nan 0.000 0.576 449 I N -0.110 120.332 120.570 -0.214 0.000 2.333 449 I HA -0.083 4.087 4.170 0.000 0.000 0.246 449 I C 2.498 178.429 176.117 -0.310 0.000 1.106 449 I CA 1.738 62.828 61.300 -0.351 0.000 1.411 449 I CB -1.384 36.276 38.000 -0.566 0.000 1.082 449 I HN 0.316 nan 8.210 nan 0.000 0.420 450 S N 0.365 115.927 115.700 -0.229 0.000 2.353 450 S HA -0.260 4.210 4.470 0.000 0.000 0.222 450 S C 2.035 176.575 174.600 -0.100 0.000 1.035 450 S CA 1.800 59.892 58.200 -0.180 0.000 1.025 450 S CB -0.210 62.914 63.200 -0.127 0.000 0.902 450 S HN 0.435 nan 8.310 nan 0.000 0.440 451 E N -0.121 120.066 120.200 -0.022 0.000 2.070 451 E HA -0.280 4.070 4.350 0.000 0.000 0.197 451 E C 2.003 178.683 176.600 0.135 0.000 1.004 451 E CA 1.622 58.055 56.400 0.056 0.000 0.805 451 E CB -0.387 29.390 29.700 0.128 0.000 0.744 451 E HN 0.759 nan 8.360 nan 0.000 0.451 452 H N -0.378 118.769 119.070 0.128 0.000 2.290 452 H HA -0.166 4.390 4.556 0.000 0.000 0.298 452 H C 2.426 177.834 175.328 0.133 0.000 1.087 452 H CA 1.306 57.502 56.048 0.248 0.000 1.291 452 H CB 0.061 30.100 29.762 0.462 0.000 1.369 452 H HN 0.199 nan 8.280 nan 0.000 0.492 453 L N 1.183 122.429 121.223 0.038 0.000 2.083 453 L HA -0.190 4.150 4.340 0.000 0.000 0.209 453 L C 2.431 179.211 176.870 -0.150 0.000 1.083 453 L CA 1.405 56.204 54.840 -0.068 0.000 0.752 453 L CB -0.647 41.329 42.059 -0.139 0.000 0.899 453 L HN 0.306 nan 8.230 nan 0.000 0.433 454 Q N -0.164 119.541 119.800 -0.159 0.000 2.030 454 Q HA -0.199 4.141 4.340 0.000 0.000 0.204 454 Q C 2.355 178.273 176.000 -0.136 0.000 0.986 454 Q CA 2.367 58.054 55.803 -0.194 0.000 0.843 454 Q CB -0.421 28.236 28.738 -0.136 0.000 0.904 454 Q HN 0.616 nan 8.270 nan 0.000 0.420 455 I N 0.026 120.538 120.570 -0.096 0.000 2.151 455 I HA -0.281 3.889 4.170 0.000 0.000 0.243 455 I C 2.333 178.406 176.117 -0.073 0.000 1.080 455 I CA 1.400 62.641 61.300 -0.099 0.000 1.339 455 I CB -0.785 37.127 38.000 -0.147 0.000 1.039 455 I HN 0.252 nan 8.210 nan 0.000 0.409 456 G N 1.156 109.911 108.800 -0.075 0.000 2.446 456 G HA2 -0.217 3.743 3.960 0.000 0.000 0.217 456 G HA3 -0.217 3.743 3.960 0.000 0.000 0.217 456 G C 1.677 176.546 174.900 -0.051 0.000 1.168 456 G CA 0.858 45.925 45.100 -0.056 0.000 0.771 456 G HN 0.353 nan 8.290 nan 0.000 0.551 457 I N -0.037 120.471 120.570 -0.104 0.000 2.202 457 I HA -0.109 4.061 4.170 0.000 0.000 0.242 457 I C 2.980 179.074 176.117 -0.038 0.000 1.091 457 I CA 0.609 61.851 61.300 -0.096 0.000 1.368 457 I CB -0.208 37.626 38.000 -0.278 0.000 1.058 457 I HN -0.018 nan 8.210 nan 0.000 0.410 458 R N 1.184 121.653 120.500 -0.051 0.000 2.113 458 R HA -0.199 4.141 4.340 0.000 0.000 0.244 458 R C 2.366 178.665 176.300 -0.001 0.000 1.142 458 R CA 1.809 57.899 56.100 -0.018 0.000 0.953 458 R CB -1.257 29.025 30.300 -0.030 0.000 0.860 458 R HN 0.425 nan 8.270 nan 0.000 0.438 459 A N 1.443 124.263 122.820 0.001 0.000 1.892 459 A HA -0.163 4.157 4.320 0.000 0.000 0.218 459 A C 2.365 179.976 177.584 0.044 0.000 1.188 459 A CA 1.620 53.674 52.037 0.029 0.000 0.631 459 A CB -0.646 18.377 19.000 0.040 0.000 0.822 459 A HN 0.247 nan 8.150 nan 0.000 0.447 460 I N -0.198 120.399 120.570 0.044 0.000 2.335 460 I HA -0.249 3.921 4.170 0.000 0.000 0.251 460 I C 1.792 177.863 176.117 -0.076 0.000 1.129 460 I CA 1.532 62.855 61.300 0.040 0.000 1.402 460 I CB -0.675 37.357 38.000 0.053 0.000 1.069 460 I HN 0.306 nan 8.210 nan 0.000 0.424 461 D N 0.880 121.258 120.400 -0.037 0.000 2.084 461 D HA -0.142 4.498 4.640 0.000 0.000 0.194 461 D C 2.141 178.421 176.300 -0.033 0.000 0.990 461 D CA 1.115 55.088 54.000 -0.046 0.000 0.826 461 D CB -0.324 40.481 40.800 0.010 0.000 0.971 461 D HN 0.103 nan 8.370 nan 0.000 0.453 462 L N 0.350 121.575 121.223 0.003 0.000 2.043 462 L HA -0.162 4.178 4.340 0.000 0.000 0.212 462 L C 2.303 179.194 176.870 0.036 0.000 1.075 462 L CA 1.085 55.938 54.840 0.021 0.000 0.752 462 L CB -0.860 41.219 42.059 0.033 0.000 0.891 462 L HN 0.083 nan 8.230 nan 0.000 0.432 463 L N -1.071 120.186 121.223 0.057 0.000 2.109 463 L HA -0.101 4.239 4.340 0.000 0.000 0.207 463 L C 2.674 179.632 176.870 0.147 0.000 1.086 463 L CA 1.403 56.315 54.840 0.120 0.000 0.760 463 L CB -0.815 41.362 42.059 0.196 0.000 0.910 463 L HN 0.245 nan 8.230 nan 0.000 0.437 464 R N -0.666 119.835 120.500 0.002 0.000 2.115 464 R HA -0.098 4.242 4.340 0.000 0.000 0.230 464 R C 2.140 178.451 176.300 0.019 0.000 1.111 464 R CA 1.068 57.130 56.100 -0.062 0.000 0.976 464 R CB -0.097 29.920 30.300 -0.472 0.000 0.870 464 R HN 0.333 nan 8.270 nan 0.000 0.445 465 A N 0.948 123.767 122.820 -0.001 0.000 2.024 465 A HA -0.119 4.201 4.320 0.000 0.000 0.220 465 A C 0.794 178.400 177.584 0.037 0.000 1.164 465 A CA 1.159 53.204 52.037 0.013 0.000 0.643 465 A CB -0.161 18.845 19.000 0.009 0.000 0.806 465 A HN 0.284 nan 8.150 nan 0.000 0.451 466 E N 0.000 120.235 120.200 0.058 0.000 2.725 466 E HA 0.000 4.350 4.350 0.000 0.000 0.291 466 E CA 0.000 56.436 56.400 0.060 0.000 0.976 466 E CB 0.000 29.735 29.700 0.058 0.000 0.812 466 E HN 0.000 nan 8.360 nan 0.000 0.440