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 3fc1_1_X DATA FIRST_RESID 5 DATA SEQUENCE RPTFYRQELN XXIWEVPERY QNLSPVGXXX XXSVCAAFDT KTGLRVAVKK DATA SEQUENCE LSRPFQSIIH AKRTYRELRL LKHMKHENVI GLLDVFTPAR SLEEFNDVYL DATA SEQUENCE VTHLMGADLN NIVKCQKLTD DHVQFLIYQI LRGLKYIHSA DIIHRDLKPS DATA SEQUENCE NLAVNEDCEL KILDFGXXXX XXXXMTGYVA TRWYRAPEIM LNWMHYNQTV DATA SEQUENCE DIWSVGCIMA ELLTGRTLFP GTDHIDQLKL ILRLVGTPGA ELLKKISSES DATA SEQUENCE ARNYIQSLTQ MPKMNFANVF IGANPLAVDL LEKMLVLDSD KRITAAQALA DATA SEQUENCE HAYFAQYHDP DDEPVADPYD QSFESRDLLI DEWKSLTYDE VISFVPPPL 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.367 176.300 0.111 0.000 0.893 5 R CA 0.000 56.170 56.100 0.118 0.000 0.921 5 R CB 0.000 30.378 30.300 0.130 0.000 0.687 6 P HA 0.254 nan 4.420 nan 0.000 0.274 6 P C -0.696 176.674 177.300 0.116 0.000 1.256 6 P CA -0.295 62.818 63.100 0.021 0.000 0.795 6 P CB 0.634 32.249 31.700 -0.142 0.000 1.038 7 T N 0.949 115.530 114.554 0.044 0.000 2.884 7 T HA 0.328 4.677 4.350 -0.002 0.000 0.298 7 T C -0.124 174.629 174.700 0.087 0.000 0.998 7 T CA 0.262 62.438 62.100 0.126 0.000 1.124 7 T CB -0.162 68.746 68.868 0.066 0.000 0.931 7 T HN 0.142 nan 8.240 nan 0.000 0.531 8 F N 2.448 122.421 119.950 0.039 0.000 2.470 8 F HA 0.572 5.098 4.527 -0.001 0.000 0.329 8 F C 0.069 175.965 175.800 0.159 0.000 1.072 8 F CA -1.282 56.747 58.000 0.048 0.000 0.989 8 F CB 1.116 40.107 39.000 -0.015 0.000 1.193 8 F HN 0.590 nan 8.300 nan 0.000 0.481 9 Y N -0.684 119.701 120.300 0.142 0.000 2.536 9 Y HA 0.847 5.396 4.550 -0.002 0.000 0.347 9 Y C -1.009 174.982 175.900 0.151 0.000 1.000 9 Y CA -1.628 56.544 58.100 0.119 0.000 1.051 9 Y CB 1.361 39.859 38.460 0.063 0.000 1.259 9 Y HN 0.498 nan 8.280 nan 0.000 0.468 10 R N 2.244 122.814 120.500 0.116 0.000 2.604 10 R HA 0.517 4.856 4.340 -0.002 0.000 0.287 10 R C -1.272 175.084 176.300 0.093 0.000 0.970 10 R CA -0.966 55.170 56.100 0.061 0.000 0.946 10 R CB 1.911 32.275 30.300 0.107 0.000 1.127 10 R HN 0.901 nan 8.270 nan 0.000 0.473 11 Q N 0.232 120.087 119.800 0.092 0.000 2.426 11 Q HA 0.307 4.646 4.340 -0.002 0.000 0.278 11 Q C -1.496 174.605 176.000 0.168 0.000 1.007 11 Q CA -0.995 54.883 55.803 0.126 0.000 0.850 11 Q CB 2.087 30.894 28.738 0.116 0.000 1.427 11 Q HN 0.503 nan 8.270 nan 0.000 0.391 12 E N 2.455 122.739 120.200 0.140 0.000 2.174 12 E HA 0.337 4.686 4.350 -0.002 0.000 0.282 12 E C -0.646 176.031 176.600 0.128 0.000 0.992 12 E CA -0.079 56.418 56.400 0.161 0.000 0.803 12 E CB 0.816 30.586 29.700 0.116 0.000 1.090 12 E HN 0.757 nan 8.360 nan 0.000 0.396 13 L N 2.860 124.191 121.223 0.181 0.000 2.775 13 L HA 0.394 4.733 4.340 -0.002 0.000 0.175 13 L C 0.872 177.836 176.870 0.156 0.000 1.110 13 L CA 0.386 55.273 54.840 0.078 0.000 0.862 13 L CB -0.101 41.876 42.059 -0.138 0.000 1.381 13 L HN 0.635 nan 8.230 nan 0.000 0.499 18 W N 5.050 126.411 121.300 0.102 0.000 2.600 18 W HA 0.660 5.320 4.660 -0.001 0.000 0.325 18 W C -0.226 176.325 176.519 0.054 0.000 1.034 18 W CA -0.537 56.913 57.345 0.175 0.000 1.226 18 W CB 1.788 31.326 29.460 0.129 0.000 1.379 18 W HN 0.348 nan 8.180 nan 0.000 0.466 19 E N 3.176 123.522 120.200 0.243 0.000 2.207 19 E HA 0.504 4.854 4.350 -0.002 0.000 0.250 19 E C -1.169 175.470 176.600 0.065 0.000 0.890 19 E CA -0.534 55.939 56.400 0.121 0.000 0.749 19 E CB 0.973 30.773 29.700 0.167 0.000 1.193 19 E HN 0.339 nan 8.360 nan 0.000 0.423 20 V N 1.460 121.308 119.914 -0.111 0.000 2.914 20 V HA 0.718 4.837 4.120 -0.002 0.000 0.314 20 V C -2.719 172.954 176.094 -0.702 0.000 1.084 20 V CA -2.935 59.128 62.300 -0.395 0.000 0.963 20 V CB 1.503 33.250 31.823 -0.127 0.000 1.025 20 V HN 0.480 nan 8.190 nan 0.000 0.432 21 P HA 0.082 nan 4.420 nan 0.000 0.266 21 P C 0.731 177.872 177.300 -0.266 0.000 1.193 21 P CA 0.298 62.819 63.100 -0.965 0.000 0.770 21 P CB 0.354 31.497 31.700 -0.928 0.000 0.836 22 E N 4.093 124.213 120.200 -0.133 0.000 2.338 22 E HA -0.225 4.124 4.350 -0.002 0.000 0.197 22 E C 1.490 178.016 176.600 -0.123 0.000 1.007 22 E CA 0.514 56.909 56.400 -0.009 0.000 0.849 22 E CB -0.429 29.210 29.700 -0.103 0.000 0.774 22 E HN 0.440 nan 8.360 nan 0.000 0.506 23 R N 0.929 121.254 120.500 -0.291 0.000 2.105 23 R HA -0.158 4.181 4.340 -0.002 0.000 0.239 23 R C 0.153 176.214 176.300 -0.399 0.000 1.135 23 R CA 0.963 56.813 56.100 -0.418 0.000 0.967 23 R CB -0.897 29.031 30.300 -0.619 0.000 0.861 23 R HN 0.198 nan 8.270 nan 0.000 0.442 24 Y N 2.086 122.357 120.300 -0.047 0.000 2.365 24 Y HA 0.253 4.802 4.550 -0.002 0.000 0.340 24 Y C 0.406 176.389 175.900 0.140 0.000 1.016 24 Y CA -0.677 57.435 58.100 0.020 0.000 1.196 24 Y CB 0.878 39.345 38.460 0.011 0.000 1.167 24 Y HN 0.053 nan 8.280 nan 0.000 0.509 25 Q N 1.840 121.805 119.800 0.274 0.000 2.484 25 Q HA 0.296 4.635 4.340 -0.002 0.000 0.285 25 Q C -0.421 175.708 176.000 0.214 0.000 1.097 25 Q CA -1.024 54.920 55.803 0.235 0.000 0.802 25 Q CB 2.004 30.843 28.738 0.169 0.000 1.444 25 Q HN 0.762 nan 8.270 nan 0.000 0.429 26 N N 0.427 119.218 118.700 0.151 0.000 2.738 26 N HA -0.168 4.571 4.740 -0.002 0.000 0.249 26 N C -0.638 174.909 175.510 0.062 0.000 1.047 26 N CA 0.371 53.477 53.050 0.092 0.000 0.707 26 N CB -1.045 37.488 38.487 0.078 0.000 0.937 26 N HN 0.447 nan 8.380 nan 0.000 0.545 27 L N 0.893 122.140 121.223 0.040 0.000 2.462 27 L HA 0.157 4.496 4.340 -0.002 0.000 0.272 27 L C 1.093 177.893 176.870 -0.117 0.000 1.166 27 L CA 0.848 55.642 54.840 -0.076 0.000 0.880 27 L CB 0.603 42.566 42.059 -0.159 0.000 1.142 27 L HN 0.421 nan 8.230 nan 0.000 0.473 28 S N 4.176 119.791 115.700 -0.141 0.000 2.540 28 S HA 0.677 5.146 4.470 -0.002 0.000 0.275 28 S C -2.818 171.687 174.600 -0.157 0.000 1.123 28 S CA -1.495 56.627 58.200 -0.131 0.000 0.907 28 S CB 2.355 65.516 63.200 -0.065 0.000 1.081 28 S HN 0.274 nan 8.310 nan 0.000 0.476 29 P HA 0.237 nan 4.420 nan 0.000 0.267 29 P C -1.074 176.189 177.300 -0.061 0.000 1.200 29 P CA -0.356 62.676 63.100 -0.114 0.000 0.772 29 P CB 0.447 32.110 31.700 -0.063 0.000 0.855 30 V N 2.882 122.774 119.914 -0.037 0.000 2.376 30 V HA 0.804 4.923 4.120 -0.002 0.000 0.287 30 V C 0.540 176.634 176.094 -0.001 0.000 1.015 30 V CA 0.189 62.479 62.300 -0.016 0.000 0.834 30 V CB 1.072 32.888 31.823 -0.012 0.000 1.001 30 V HN 0.906 nan 8.190 nan 0.000 0.428 38 V N 4.160 124.213 119.914 0.232 0.000 2.495 38 V HA 0.597 4.716 4.120 -0.002 0.000 0.298 38 V C 0.216 176.357 176.094 0.079 0.000 1.031 38 V CA -0.609 61.809 62.300 0.197 0.000 0.871 38 V CB 1.469 33.341 31.823 0.080 0.000 0.988 38 V HN 0.927 nan 8.190 nan 0.000 0.432 39 C N 3.650 122.929 119.300 -0.034 0.000 2.435 39 C HA 0.874 5.333 4.460 -0.002 0.000 0.333 39 C C 0.753 175.673 174.990 -0.118 0.000 1.202 39 C CA -0.627 58.231 59.018 -0.266 0.000 1.830 39 C CB 1.351 28.640 27.740 -0.751 0.000 2.326 39 C HN 1.008 nan 8.230 nan 0.000 0.507 40 A N 1.916 124.678 122.820 -0.097 0.000 2.304 40 A HA 0.891 5.210 4.320 -0.002 0.000 0.301 40 A C -0.163 177.410 177.584 -0.018 0.000 1.132 40 A CA 0.010 52.029 52.037 -0.030 0.000 0.819 40 A CB 0.569 19.565 19.000 -0.007 0.000 1.094 40 A HN 1.503 nan 8.150 nan 0.000 0.492 41 A N 0.569 123.419 122.820 0.050 0.000 2.609 41 A HA 0.679 4.998 4.320 -0.002 0.000 0.291 41 A C -1.477 176.240 177.584 0.221 0.000 1.096 41 A CA -0.464 51.644 52.037 0.120 0.000 0.684 41 A CB 0.824 19.894 19.000 0.117 0.000 1.282 41 A HN 1.369 nan 8.150 nan 0.000 0.412 42 F N 1.625 121.632 119.950 0.095 0.000 2.361 42 F HA 0.482 5.008 4.527 -0.002 0.000 0.364 42 F C -0.111 175.761 175.800 0.119 0.000 1.120 42 F CA -0.884 57.167 58.000 0.085 0.000 1.102 42 F CB 0.920 39.946 39.000 0.043 0.000 1.183 42 F HN 0.562 nan 8.300 nan 0.000 0.476 43 D N 3.740 123.889 120.400 -0.418 0.000 2.325 43 D HA 0.080 4.719 4.640 -0.002 0.000 0.251 43 D C 1.154 176.948 176.300 -0.843 0.000 1.196 43 D CA 0.181 53.928 54.000 -0.422 0.000 0.866 43 D CB 1.247 41.948 40.800 -0.165 0.000 1.101 43 D HN 0.654 nan 8.370 nan 0.000 0.476 44 T N 0.902 115.119 114.554 -0.562 0.000 3.088 44 T HA -0.032 4.317 4.350 -0.002 0.000 0.259 44 T C 1.574 176.113 174.700 -0.268 0.000 1.122 44 T CA 0.391 62.261 62.100 -0.383 0.000 1.095 44 T CB 0.079 68.871 68.868 -0.126 0.000 0.930 44 T HN 0.359 nan 8.240 nan 0.000 0.508 45 K N 1.449 121.673 120.400 -0.293 0.000 2.116 45 K HA -0.065 4.254 4.320 -0.002 0.000 0.203 45 K C 2.292 178.798 176.600 -0.157 0.000 1.052 45 K CA 1.648 57.815 56.287 -0.200 0.000 0.952 45 K CB -0.101 32.276 32.500 -0.206 0.000 0.729 45 K HN 0.549 nan 8.250 nan 0.000 0.446 46 T N -4.358 110.081 114.554 -0.192 0.000 3.015 46 T HA 0.218 4.568 4.350 -0.002 0.000 0.250 46 T C 1.341 175.970 174.700 -0.118 0.000 1.057 46 T CA 0.564 62.590 62.100 -0.123 0.000 1.066 46 T CB 0.603 69.416 68.868 -0.092 0.000 0.959 46 T HN 0.330 nan 8.240 nan 0.000 0.488 47 G N 1.518 110.167 108.800 -0.251 0.000 2.179 47 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.260 47 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.260 47 G C -0.074 174.800 174.900 -0.043 0.000 0.977 47 G CA 0.209 45.225 45.100 -0.140 0.000 0.641 47 G HN 0.637 nan 8.290 nan 0.000 0.533 48 L N 0.688 121.829 121.223 -0.136 0.000 2.334 48 L HA 0.510 4.849 4.340 -0.002 0.000 0.277 48 L C 1.240 178.118 176.870 0.012 0.000 1.075 48 L CA -1.007 53.836 54.840 0.005 0.000 0.804 48 L CB 0.867 42.934 42.059 0.013 0.000 1.174 48 L HN 0.084 nan 8.230 nan 0.000 0.438 49 R N 1.887 122.489 120.500 0.170 0.000 2.537 49 R HA 0.361 4.700 4.340 -0.002 0.000 0.280 49 R C -0.608 175.756 176.300 0.106 0.000 1.058 49 R CA -0.253 55.961 56.100 0.189 0.000 1.057 49 R CB 0.845 31.252 30.300 0.178 0.000 0.973 49 R HN 0.507 nan 8.270 nan 0.000 0.438 50 V N -1.090 118.879 119.914 0.092 0.000 2.876 50 V HA 0.801 4.920 4.120 -0.002 0.000 0.312 50 V C -0.444 175.673 176.094 0.038 0.000 1.085 50 V CA -1.278 61.054 62.300 0.054 0.000 0.945 50 V CB 2.008 33.859 31.823 0.046 0.000 1.017 50 V HN 0.815 nan 8.190 nan 0.000 0.428 51 A N 3.042 125.878 122.820 0.027 0.000 2.260 51 A HA 0.790 5.109 4.320 -0.002 0.000 0.308 51 A C -0.384 177.207 177.584 0.012 0.000 1.254 51 A CA -0.540 51.509 52.037 0.020 0.000 0.874 51 A CB 0.823 19.839 19.000 0.027 0.000 1.153 51 A HN 1.361 nan 8.150 nan 0.000 0.527 52 V N 3.552 123.487 119.914 0.035 0.000 2.357 52 V HA 0.350 4.469 4.120 -0.002 0.000 0.284 52 V C 0.191 176.433 176.094 0.246 0.000 1.018 52 V CA -0.609 61.753 62.300 0.104 0.000 0.841 52 V CB 1.266 33.180 31.823 0.152 0.000 0.991 52 V HN 0.898 nan 8.190 nan 0.000 0.437 53 K N 4.464 124.936 120.400 0.120 0.000 2.240 53 K HA 0.436 4.755 4.320 -0.002 0.000 0.271 53 K C -0.336 176.177 176.600 -0.146 0.000 1.018 53 K CA -0.649 55.671 56.287 0.055 0.000 0.874 53 K CB 1.013 33.499 32.500 -0.024 0.000 1.098 53 K HN 0.645 nan 8.250 nan 0.000 0.458 54 K N 6.248 126.440 120.400 -0.347 0.000 2.253 54 K HA 0.226 4.545 4.320 -0.002 0.000 0.277 54 K C -0.813 175.426 176.600 -0.601 0.000 1.053 54 K CA -0.517 55.248 56.287 -0.869 0.000 0.892 54 K CB 0.628 32.198 32.500 -1.550 0.000 1.102 54 K HN 0.595 nan 8.250 nan 0.000 0.469 55 L N 4.092 124.973 121.223 -0.570 0.000 2.268 55 L HA 0.113 4.452 4.340 -0.002 0.000 0.289 55 L C 1.093 177.673 176.870 -0.484 0.000 1.064 55 L CA -0.280 54.303 54.840 -0.429 0.000 0.824 55 L CB 1.358 43.201 42.059 -0.360 0.000 1.202 55 L HN 0.786 nan 8.230 nan 0.000 0.433 56 S N 2.408 117.864 115.700 -0.406 0.000 2.387 56 S HA 0.024 4.493 4.470 -0.002 0.000 0.221 56 S C 1.412 175.811 174.600 -0.336 0.000 1.041 56 S CA 0.946 58.918 58.200 -0.381 0.000 0.959 56 S CB 0.131 63.145 63.200 -0.311 0.000 0.843 56 S HN 0.714 nan 8.310 nan 0.000 0.488 57 R N 1.950 122.266 120.500 -0.306 0.000 3.463 57 R HA 0.435 4.774 4.340 -0.002 0.000 0.303 57 R C -2.203 173.881 176.300 -0.360 0.000 1.370 57 R CA -1.274 54.644 56.100 -0.304 0.000 1.524 57 R CB -0.629 29.512 30.300 -0.265 0.000 1.389 57 R HN 0.465 nan 8.270 nan 0.000 0.640 58 P HA 0.056 nan 4.420 nan 0.000 0.230 58 P C -0.148 176.741 177.300 -0.684 0.000 1.168 58 P CA 0.662 63.326 63.100 -0.728 0.000 0.793 58 P CB 0.144 31.131 31.700 -1.188 0.000 0.851 59 F N -0.258 119.627 119.950 -0.108 0.000 2.879 59 F HA 0.383 4.909 4.527 -0.001 0.000 0.354 59 F C 2.108 177.873 175.800 -0.058 0.000 1.291 59 F CA -0.614 57.354 58.000 -0.054 0.000 1.238 59 F CB 0.336 39.288 39.000 -0.079 0.000 1.005 59 F HN -0.149 nan 8.300 nan 0.000 0.508 60 Q N 1.057 120.855 119.800 -0.004 0.000 2.036 60 Q HA -0.020 4.319 4.340 -0.002 0.000 0.195 60 Q C 1.024 177.020 176.000 -0.007 0.000 0.971 60 Q CA 1.258 57.001 55.803 -0.100 0.000 0.826 60 Q CB 0.377 28.896 28.738 -0.364 0.000 0.896 60 Q HN 0.475 nan 8.270 nan 0.000 0.449 61 S N -1.737 114.014 115.700 0.084 0.000 2.759 61 S HA 0.346 4.815 4.470 -0.002 0.000 0.310 61 S C 1.093 175.809 174.600 0.194 0.000 1.123 61 S CA -0.774 57.524 58.200 0.164 0.000 0.959 61 S CB 0.431 63.779 63.200 0.246 0.000 1.172 61 S HN 0.319 nan 8.310 nan 0.000 0.539 62 I N 0.757 121.429 120.570 0.169 0.000 2.252 62 I HA -0.135 4.034 4.170 -0.002 0.000 0.245 62 I C 1.945 178.101 176.117 0.064 0.000 1.102 62 I CA 0.927 62.339 61.300 0.187 0.000 1.385 62 I CB -0.375 37.751 38.000 0.210 0.000 1.064 62 I HN 0.580 nan 8.210 nan 0.000 0.414 63 I N 0.643 121.237 120.570 0.039 0.000 2.118 63 I HA -0.336 3.833 4.170 -0.002 0.000 0.241 63 I C 2.584 178.617 176.117 -0.140 0.000 1.070 63 I CA 2.183 63.435 61.300 -0.079 0.000 1.327 63 I CB -1.829 36.105 38.000 -0.110 0.000 1.034 63 I HN 0.312 nan 8.210 nan 0.000 0.405 64 H N 0.928 119.975 119.070 -0.039 0.000 2.321 64 H HA -0.041 4.514 4.556 -0.001 0.000 0.300 64 H C 2.331 177.639 175.328 -0.034 0.000 1.087 64 H CA 1.862 57.878 56.048 -0.053 0.000 1.319 64 H CB -0.322 29.406 29.762 -0.057 0.000 1.379 64 H HN 0.376 nan 8.280 nan 0.000 0.501 65 A N 0.894 123.825 122.820 0.186 0.000 1.940 65 A HA -0.242 4.077 4.320 -0.002 0.000 0.219 65 A C 2.158 179.778 177.584 0.060 0.000 1.176 65 A CA 1.897 54.120 52.037 0.311 0.000 0.631 65 A CB -0.480 18.778 19.000 0.430 0.000 0.814 65 A HN 0.389 nan 8.150 nan 0.000 0.446 66 K N -0.677 119.508 120.400 -0.359 0.000 2.148 66 K HA -0.110 4.209 4.320 -0.002 0.000 0.204 66 K C 2.299 178.735 176.600 -0.272 0.000 1.050 66 K CA 1.249 57.074 56.287 -0.771 0.000 0.942 66 K CB -0.140 31.745 32.500 -1.025 0.000 0.724 66 K HN 0.454 nan 8.250 nan 0.000 0.446 67 R N -0.115 120.294 120.500 -0.151 0.000 2.073 67 R HA -0.075 4.264 4.340 -0.002 0.000 0.229 67 R C 1.836 178.114 176.300 -0.036 0.000 1.120 67 R CA 1.896 57.945 56.100 -0.085 0.000 0.967 67 R CB -0.188 30.043 30.300 -0.116 0.000 0.862 67 R HN 0.168 nan 8.270 nan 0.000 0.436 68 T N 0.008 114.556 114.554 -0.009 0.000 2.684 68 T HA -0.227 4.123 4.350 -0.002 0.000 0.267 68 T C 1.413 176.169 174.700 0.094 0.000 1.036 68 T CA 1.676 63.785 62.100 0.015 0.000 1.148 68 T CB -0.529 68.334 68.868 -0.009 0.000 0.863 68 T HN 0.397 nan 8.240 nan 0.000 0.436 69 Y N 2.069 122.388 120.300 0.032 0.000 2.145 69 Y HA -0.162 4.387 4.550 -0.001 0.000 0.286 69 Y C 2.802 178.614 175.900 -0.148 0.000 1.145 69 Y CA 1.647 59.736 58.100 -0.019 0.000 1.148 69 Y CB -0.149 38.308 38.460 -0.004 0.000 0.981 69 Y HN -0.035 nan 8.280 nan 0.000 0.507 70 R N 0.575 120.986 120.500 -0.148 0.000 2.096 70 R HA -0.274 4.065 4.340 -0.002 0.000 0.240 70 R C 2.350 178.612 176.300 -0.063 0.000 1.139 70 R CA 2.202 58.279 56.100 -0.038 0.000 0.952 70 R CB -0.492 29.901 30.300 0.155 0.000 0.854 70 R HN 0.578 nan 8.270 nan 0.000 0.436 71 E N 0.006 120.175 120.200 -0.052 0.000 2.051 71 E HA -0.223 4.126 4.350 -0.002 0.000 0.192 71 E C 1.993 178.558 176.600 -0.058 0.000 0.991 71 E CA 1.279 57.656 56.400 -0.038 0.000 0.799 71 E CB -0.127 29.555 29.700 -0.030 0.000 0.748 71 E HN 0.283 nan 8.360 nan 0.000 0.449 72 L N 1.235 122.405 121.223 -0.089 0.000 2.017 72 L HA -0.147 4.192 4.340 -0.002 0.000 0.208 72 L C 2.265 179.078 176.870 -0.095 0.000 1.073 72 L CA 1.671 56.462 54.840 -0.081 0.000 0.745 72 L CB -0.539 41.493 42.059 -0.045 0.000 0.894 72 L HN 0.059 nan 8.230 nan 0.000 0.432 73 R N -0.361 120.004 120.500 -0.226 0.000 2.096 73 R HA -0.161 4.178 4.340 -0.002 0.000 0.240 73 R C 2.316 178.658 176.300 0.069 0.000 1.139 73 R CA 1.841 57.864 56.100 -0.129 0.000 0.952 73 R CB -1.183 28.919 30.300 -0.330 0.000 0.854 73 R HN 0.415 nan 8.270 nan 0.000 0.436 74 L N 0.483 121.697 121.223 -0.016 0.000 1.994 74 L HA -0.183 4.156 4.340 -0.002 0.000 0.208 74 L C 2.569 179.402 176.870 -0.061 0.000 1.071 74 L CA 1.252 55.992 54.840 -0.166 0.000 0.745 74 L CB -0.487 41.398 42.059 -0.289 0.000 0.892 74 L HN 0.132 nan 8.230 nan 0.000 0.431 75 L N -0.619 120.609 121.223 0.008 0.000 2.083 75 L HA -0.218 4.121 4.340 -0.002 0.000 0.209 75 L C 2.612 179.549 176.870 0.112 0.000 1.083 75 L CA 1.270 56.153 54.840 0.072 0.000 0.752 75 L CB -0.448 41.639 42.059 0.046 0.000 0.899 75 L HN 0.226 nan 8.230 nan 0.000 0.433 76 K N -1.012 119.461 120.400 0.123 0.000 2.097 76 K HA -0.216 4.103 4.320 -0.002 0.000 0.205 76 K C 2.094 178.833 176.600 0.231 0.000 1.050 76 K CA 1.232 57.645 56.287 0.210 0.000 0.938 76 K CB -0.148 32.478 32.500 0.209 0.000 0.718 76 K HN 0.252 nan 8.250 nan 0.000 0.442 77 H N 0.059 119.194 119.070 0.109 0.000 2.395 77 H HA 0.063 4.619 4.556 -0.002 0.000 0.299 77 H C 0.177 175.590 175.328 0.141 0.000 1.070 77 H CA 0.814 56.929 56.048 0.112 0.000 1.356 77 H CB 0.240 30.020 29.762 0.031 0.000 1.401 77 H HN -0.082 nan 8.280 nan 0.000 0.524 78 M N 1.904 121.585 119.600 0.135 0.000 2.266 78 M HA 0.112 4.591 4.480 -0.002 0.000 0.340 78 M C -0.568 175.804 176.300 0.120 0.000 1.486 78 M CA 0.689 56.101 55.300 0.186 0.000 1.209 78 M CB 0.169 32.894 32.600 0.209 0.000 1.714 78 M HN 0.162 nan 8.290 nan 0.000 0.459 79 K N 2.983 123.430 120.400 0.078 0.000 2.753 79 K HA 0.320 4.639 4.320 -0.002 0.000 0.185 79 K C -0.787 175.690 176.600 -0.204 0.000 1.071 79 K CA -0.323 55.957 56.287 -0.012 0.000 0.999 79 K CB 1.196 33.712 32.500 0.027 0.000 1.244 79 K HN 0.539 nan 8.250 nan 0.000 0.594 80 H N 0.850 119.678 119.070 -0.403 0.000 2.974 80 H HA 0.137 4.692 4.556 -0.002 0.000 0.366 80 H C 0.009 175.160 175.328 -0.295 0.000 1.155 80 H CA -0.322 55.396 56.048 -0.550 0.000 1.186 80 H CB 1.680 30.778 29.762 -1.107 0.000 1.799 80 H HN 0.374 nan 8.280 nan 0.000 0.541 81 E N 2.101 121.950 120.200 -0.585 0.000 2.160 81 E HA -0.169 4.180 4.350 -0.002 0.000 0.195 81 E C 0.366 176.864 176.600 -0.169 0.000 0.991 81 E CA 1.356 57.551 56.400 -0.342 0.000 0.810 81 E CB 0.184 29.672 29.700 -0.354 0.000 0.742 81 E HN 0.528 nan 8.360 nan 0.000 0.466 82 N N -0.311 118.414 118.700 0.041 0.000 2.235 82 N HA 0.072 4.811 4.740 -0.002 0.000 0.209 82 N C -1.158 174.383 175.510 0.051 0.000 1.122 82 N CA -0.203 52.890 53.050 0.072 0.000 0.845 82 N CB 1.248 39.791 38.487 0.093 0.000 1.004 82 N HN -0.157 nan 8.380 nan 0.000 0.499 83 V N 1.294 121.252 119.914 0.073 0.000 2.656 83 V HA 0.304 4.423 4.120 -0.002 0.000 0.307 83 V C -0.039 176.090 176.094 0.058 0.000 1.051 83 V CA -1.004 61.331 62.300 0.057 0.000 0.893 83 V CB 2.306 34.195 31.823 0.110 0.000 0.999 83 V HN 0.090 nan 8.190 nan 0.000 0.426 84 I N 3.890 124.499 120.570 0.066 0.000 2.662 84 I HA 0.217 4.387 4.170 -0.002 0.000 0.285 84 I C 1.026 177.232 176.117 0.148 0.000 1.161 84 I CA 1.152 62.508 61.300 0.094 0.000 1.415 84 I CB 0.413 38.450 38.000 0.062 0.000 1.385 84 I HN 0.841 nan 8.210 nan 0.000 0.552 85 G N 6.928 115.826 108.800 0.163 0.000 2.932 85 G HA2 0.635 4.594 3.960 -0.002 0.000 0.283 85 G HA3 0.635 4.594 3.960 -0.002 0.000 0.283 85 G C -0.814 174.179 174.900 0.156 0.000 1.336 85 G CA -0.773 44.427 45.100 0.167 0.000 1.056 85 G HN 0.451 nan 8.290 nan 0.000 0.522 86 L N 1.138 122.457 121.223 0.160 0.000 2.265 86 L HA 0.308 4.647 4.340 -0.002 0.000 0.289 86 L C 1.105 178.097 176.870 0.202 0.000 1.033 86 L CA -0.464 54.438 54.840 0.102 0.000 0.814 86 L CB 1.593 43.653 42.059 0.001 0.000 1.203 86 L HN 0.464 nan 8.230 nan 0.000 0.423 87 L N 2.051 123.332 121.223 0.096 0.000 2.131 87 L HA 0.061 4.400 4.340 -0.002 0.000 0.206 87 L C 0.165 177.207 176.870 0.287 0.000 1.087 87 L CA 1.050 55.969 54.840 0.131 0.000 0.767 87 L CB 0.069 42.101 42.059 -0.045 0.000 0.917 87 L HN 0.640 nan 8.230 nan 0.000 0.441 88 D N -2.125 118.322 120.400 0.079 0.000 2.663 88 D HA 0.373 5.012 4.640 -0.002 0.000 0.233 88 D C -1.638 174.450 176.300 -0.354 0.000 1.240 88 D CA -0.205 53.804 54.000 0.017 0.000 0.774 88 D CB 2.532 43.540 40.800 0.347 0.000 1.443 88 D HN -0.285 nan 8.370 nan 0.000 0.441 89 V N 3.507 123.124 119.914 -0.494 0.000 2.686 89 V HA 0.905 5.024 4.120 -0.002 0.000 0.306 89 V C -1.613 174.499 176.094 0.030 0.000 1.065 89 V CA -0.462 61.642 62.300 -0.327 0.000 0.894 89 V CB 1.158 32.709 31.823 -0.454 0.000 1.004 89 V HN 0.525 nan 8.190 nan 0.000 0.424 90 F N 2.623 122.638 119.950 0.110 0.000 2.662 90 F HA 0.896 5.422 4.527 -0.002 0.000 0.312 90 F C -0.779 175.225 175.800 0.341 0.000 1.113 90 F CA -0.719 57.415 58.000 0.223 0.000 0.951 90 F CB 1.808 40.962 39.000 0.256 0.000 1.344 90 F HN 0.520 nan 8.300 nan 0.000 0.462 91 T N 1.607 116.545 114.554 0.640 0.000 2.916 91 T HA 0.477 4.826 4.350 -0.002 0.000 0.298 91 T C -2.290 172.603 174.700 0.321 0.000 1.031 91 T CA -1.851 60.590 62.100 0.568 0.000 0.993 91 T CB 1.860 71.101 68.868 0.622 0.000 1.045 91 T HN 0.556 nan 8.240 nan 0.000 0.454 92 P HA 0.153 nan 4.420 nan 0.000 0.234 92 P C 0.293 177.416 177.300 -0.295 0.000 1.167 92 P CA 0.107 62.824 63.100 -0.638 0.000 0.763 92 P CB -0.144 31.336 31.700 -0.365 0.000 0.835 93 A N 0.726 123.562 122.820 0.027 0.000 2.425 93 A HA 0.188 4.507 4.320 -0.002 0.000 0.249 93 A C 1.268 178.911 177.584 0.098 0.000 1.084 93 A CA -0.276 51.824 52.037 0.106 0.000 0.781 93 A CB 0.180 19.351 19.000 0.286 0.000 1.019 93 A HN 0.039 nan 8.150 nan 0.000 0.490 94 R N 0.612 121.150 120.500 0.063 0.000 2.290 94 R HA 0.131 4.470 4.340 -0.002 0.000 0.197 94 R C 0.169 176.530 176.300 0.103 0.000 0.913 94 R CA 0.919 57.060 56.100 0.068 0.000 1.040 94 R CB 0.144 30.461 30.300 0.029 0.000 0.992 94 R HN 0.827 nan 8.270 nan 0.000 0.500 95 S N -1.173 114.572 115.700 0.075 0.000 2.596 95 S HA 0.154 4.624 4.470 -0.002 0.000 0.270 95 S C 0.296 174.740 174.600 -0.260 0.000 1.155 95 S CA -0.901 57.302 58.200 0.005 0.000 0.827 95 S CB 1.387 64.580 63.200 -0.012 0.000 1.130 95 S HN -0.009 nan 8.310 nan 0.000 0.467 96 L N 1.129 122.030 121.223 -0.537 0.000 2.127 96 L HA 0.029 4.368 4.340 -0.002 0.000 0.211 96 L C 2.079 178.779 176.870 -0.282 0.000 1.089 96 L CA 2.162 56.536 54.840 -0.776 0.000 0.757 96 L CB -1.117 40.628 42.059 -0.523 0.000 0.899 96 L HN 0.850 nan 8.230 nan 0.000 0.434 97 E N 0.144 120.250 120.200 -0.157 0.000 2.072 97 E HA -0.218 4.131 4.350 -0.002 0.000 0.191 97 E C 2.015 178.591 176.600 -0.039 0.000 0.985 97 E CA 1.617 57.971 56.400 -0.078 0.000 0.801 97 E CB -0.228 29.441 29.700 -0.052 0.000 0.750 97 E HN 0.831 nan 8.360 nan 0.000 0.452 98 E N -0.279 119.911 120.200 -0.017 0.000 2.474 98 E HA -0.039 4.310 4.350 -0.002 0.000 0.194 98 E C -0.010 176.641 176.600 0.085 0.000 1.041 98 E CA -0.396 56.017 56.400 0.023 0.000 0.874 98 E CB -0.215 29.498 29.700 0.023 0.000 0.914 98 E HN 0.094 nan 8.360 nan 0.000 0.498 99 F N 2.862 122.752 119.950 -0.100 0.000 2.569 99 F HA 0.002 4.528 4.527 -0.002 0.000 0.395 99 F C 0.565 176.434 175.800 0.115 0.000 1.028 99 F CA 0.466 58.455 58.000 -0.019 0.000 1.158 99 F CB 0.107 38.977 39.000 -0.216 0.000 1.023 99 F HN 0.052 nan 8.300 nan 0.000 0.547 100 N N 2.406 120.971 118.700 -0.224 0.000 1.899 100 N HA 0.016 4.755 4.740 -0.002 0.000 0.223 100 N C -1.417 173.902 175.510 -0.319 0.000 1.411 100 N CA -0.171 52.737 53.050 -0.236 0.000 0.737 100 N CB 0.313 38.743 38.487 -0.094 0.000 1.100 100 N HN 0.498 nan 8.380 nan 0.000 0.527 101 D N 1.226 121.483 120.400 -0.237 0.000 2.780 101 D HA 0.329 4.968 4.640 -0.002 0.000 0.242 101 D C -0.810 175.440 176.300 -0.084 0.000 1.135 101 D CA -0.288 53.582 54.000 -0.217 0.000 0.859 101 D CB 3.217 43.994 40.800 -0.038 0.000 1.530 101 D HN -0.180 nan 8.370 nan 0.000 0.493 102 V N 2.272 122.028 119.914 -0.263 0.000 2.487 102 V HA 0.351 4.470 4.120 -0.002 0.000 0.298 102 V C -1.087 174.790 176.094 -0.360 0.000 1.028 102 V CA -0.770 61.466 62.300 -0.107 0.000 0.860 102 V CB 1.027 32.818 31.823 -0.054 0.000 0.991 102 V HN 0.408 nan 8.190 nan 0.000 0.427 103 Y N 4.636 124.672 120.300 -0.440 0.000 2.352 103 Y HA 0.745 5.294 4.550 -0.002 0.000 0.339 103 Y C -0.125 175.399 175.900 -0.627 0.000 0.992 103 Y CA -0.827 56.875 58.100 -0.664 0.000 1.100 103 Y CB 1.837 39.544 38.460 -1.255 0.000 1.192 103 Y HN 0.460 nan 8.280 nan 0.000 0.458 104 L N 4.086 125.154 121.223 -0.259 0.000 2.356 104 L HA 0.707 5.047 4.340 -0.002 0.000 0.277 104 L C -1.054 175.735 176.870 -0.135 0.000 0.996 104 L CA -0.962 53.758 54.840 -0.202 0.000 0.822 104 L CB 1.725 43.700 42.059 -0.140 0.000 1.256 104 L HN 0.300 nan 8.230 nan 0.000 0.413 105 V N 1.767 121.606 119.914 -0.125 0.000 2.459 105 V HA 0.692 4.812 4.120 -0.002 0.000 0.295 105 V C -0.001 176.068 176.094 -0.042 0.000 1.029 105 V CA -0.272 61.983 62.300 -0.076 0.000 0.874 105 V CB 1.891 33.678 31.823 -0.059 0.000 0.985 105 V HN 0.843 nan 8.190 nan 0.000 0.438 106 T N 1.789 116.327 114.554 -0.026 0.000 2.812 106 T HA 0.422 4.771 4.350 -0.002 0.000 0.294 106 T C -0.674 174.010 174.700 -0.026 0.000 1.159 106 T CA -0.615 61.477 62.100 -0.014 0.000 1.008 106 T CB 1.199 70.107 68.868 0.066 0.000 1.289 106 T HN 0.759 nan 8.240 nan 0.000 0.514 107 H N 1.520 120.615 119.070 0.042 0.000 3.034 107 H HA 0.156 4.711 4.556 -0.001 0.000 0.324 107 H C -0.057 175.288 175.328 0.028 0.000 1.015 107 H CA 0.029 56.099 56.048 0.037 0.000 1.429 107 H CB 0.475 30.254 29.762 0.028 0.000 1.429 107 H HN 0.261 nan 8.280 nan 0.000 0.585 108 L N 3.814 125.120 121.223 0.138 0.000 2.290 108 L HA 0.005 4.344 4.340 -0.002 0.000 0.284 108 L C 0.997 177.919 176.870 0.086 0.000 1.078 108 L CA -0.194 54.700 54.840 0.091 0.000 0.815 108 L CB 0.757 42.862 42.059 0.076 0.000 1.162 108 L HN 0.587 nan 8.230 nan 0.000 0.435 109 M N 2.764 122.396 119.600 0.052 0.000 2.429 109 M HA 0.319 4.798 4.480 -0.002 0.000 0.265 109 M C 1.490 177.803 176.300 0.020 0.000 1.120 109 M CA 1.061 56.377 55.300 0.028 0.000 1.173 109 M CB -0.758 31.841 32.600 -0.001 0.000 1.343 109 M HN 0.857 nan 8.290 nan 0.000 0.464 110 G N 0.377 109.186 108.800 0.015 0.000 2.231 110 G HA2 0.008 3.967 3.960 -0.002 0.000 0.206 110 G HA3 0.008 3.967 3.960 -0.002 0.000 0.206 110 G C 0.166 175.065 174.900 -0.003 0.000 0.996 110 G CA 0.184 45.290 45.100 0.010 0.000 0.645 110 G HN 0.894 nan 8.290 nan 0.000 0.498 111 A N -0.274 122.538 122.820 -0.013 0.000 2.599 111 A HA 0.667 4.986 4.320 -0.002 0.000 0.294 111 A C -0.632 176.930 177.584 -0.037 0.000 1.055 111 A CA 0.393 52.416 52.037 -0.023 0.000 0.683 111 A CB 0.771 19.757 19.000 -0.022 0.000 1.278 111 A HN 0.997 nan 8.150 nan 0.000 0.412 112 D N -0.119 120.254 120.400 -0.043 0.000 2.539 112 D HA 0.469 5.108 4.640 -0.002 0.000 0.276 112 D C 0.779 177.040 176.300 -0.066 0.000 1.206 112 D CA -0.583 53.380 54.000 -0.062 0.000 1.081 112 D CB 0.324 41.083 40.800 -0.069 0.000 1.142 112 D HN 0.333 nan 8.370 nan 0.000 0.595 113 L N -0.025 121.147 121.223 -0.085 0.000 2.313 113 L HA 0.072 4.411 4.340 -0.002 0.000 0.214 113 L C 1.353 178.189 176.870 -0.058 0.000 1.119 113 L CA 1.213 56.004 54.840 -0.081 0.000 0.809 113 L CB -0.982 41.012 42.059 -0.108 0.000 0.933 113 L HN 0.321 nan 8.230 nan 0.000 0.449 114 N N 0.376 119.046 118.700 -0.051 0.000 2.142 114 N HA -0.149 4.590 4.740 -0.002 0.000 0.186 114 N C 0.940 176.440 175.510 -0.017 0.000 1.023 114 N CA 1.501 54.538 53.050 -0.021 0.000 0.852 114 N CB -0.578 37.902 38.487 -0.012 0.000 0.998 114 N HN 0.535 nan 8.380 nan 0.000 0.424 115 N N 0.460 119.145 118.700 -0.025 0.000 2.535 115 N HA 0.034 4.773 4.740 -0.002 0.000 0.203 115 N C 0.519 176.013 175.510 -0.026 0.000 1.301 115 N CA -0.075 52.963 53.050 -0.020 0.000 0.859 115 N CB 0.379 38.853 38.487 -0.021 0.000 1.055 115 N HN 0.202 nan 8.380 nan 0.000 0.457 116 I N -1.108 119.444 120.570 -0.030 0.000 4.228 116 I HA -0.012 4.157 4.170 -0.002 0.000 0.298 116 I C 1.694 177.790 176.117 -0.036 0.000 1.206 116 I CA 0.570 61.845 61.300 -0.041 0.000 1.322 116 I CB -0.142 37.826 38.000 -0.054 0.000 1.411 116 I HN -0.091 nan 8.210 nan 0.000 0.454 117 V N 1.380 121.281 119.914 -0.021 0.000 2.719 117 V HA -0.131 3.988 4.120 -0.002 0.000 0.252 117 V C 2.421 178.514 176.094 -0.001 0.000 1.065 117 V CA 1.380 63.675 62.300 -0.008 0.000 1.086 117 V CB -0.698 31.127 31.823 0.005 0.000 0.700 117 V HN 0.339 nan 8.190 nan 0.000 0.467 118 K N -0.163 120.237 120.400 -0.000 0.000 2.057 118 K HA -0.173 4.146 4.320 -0.002 0.000 0.206 118 K C 2.151 178.751 176.600 -0.000 0.000 1.050 118 K CA 2.007 58.297 56.287 0.004 0.000 0.935 118 K CB -0.234 32.270 32.500 0.007 0.000 0.715 118 K HN 0.540 nan 8.250 nan 0.000 0.439 119 C N 0.766 120.061 119.300 -0.009 0.000 2.486 119 C HA -0.006 4.453 4.460 -0.002 0.000 0.279 119 C C 1.059 176.041 174.990 -0.012 0.000 1.302 119 C CA -0.062 58.949 59.018 -0.011 0.000 1.720 119 C CB -0.541 27.188 27.740 -0.017 0.000 2.030 119 C HN 0.571 nan 8.230 nan 0.000 0.490 120 Q N 0.485 120.272 119.800 -0.021 0.000 2.413 120 Q HA 0.520 4.859 4.340 -0.002 0.000 0.276 120 Q C -1.004 174.992 176.000 -0.006 0.000 1.099 120 Q CA -0.713 55.079 55.803 -0.020 0.000 0.814 120 Q CB 1.662 30.369 28.738 -0.052 0.000 1.379 120 Q HN 0.214 nan 8.270 nan 0.000 0.436 121 K N 2.159 122.569 120.400 0.016 0.000 2.322 121 K HA 0.327 4.646 4.320 -0.002 0.000 0.283 121 K C -1.110 175.535 176.600 0.074 0.000 1.042 121 K CA -0.312 55.998 56.287 0.039 0.000 0.958 121 K CB 0.552 33.078 32.500 0.043 0.000 0.984 121 K HN 0.633 nan 8.250 nan 0.000 0.473 122 L N 4.519 125.799 121.223 0.094 0.000 2.307 122 L HA 0.306 4.645 4.340 -0.002 0.000 0.282 122 L C 0.620 177.619 176.870 0.215 0.000 1.051 122 L CA -1.000 53.955 54.840 0.193 0.000 0.804 122 L CB 1.500 43.642 42.059 0.138 0.000 1.197 122 L HN 0.878 nan 8.230 nan 0.000 0.431 123 T N -2.555 112.178 114.554 0.297 0.000 2.788 123 T HA 0.007 4.356 4.350 -0.002 0.000 0.287 123 T C 0.719 175.482 174.700 0.105 0.000 1.007 123 T CA -0.523 61.641 62.100 0.107 0.000 1.005 123 T CB 1.109 69.948 68.868 -0.048 0.000 1.012 123 T HN 0.663 nan 8.240 nan 0.000 0.530 124 D N -0.542 119.905 120.400 0.079 0.000 2.263 124 D HA -0.117 4.522 4.640 -0.002 0.000 0.208 124 D C 1.561 177.921 176.300 0.099 0.000 0.971 124 D CA 0.980 55.050 54.000 0.118 0.000 0.867 124 D CB -0.170 40.702 40.800 0.120 0.000 0.929 124 D HN 0.729 nan 8.370 nan 0.000 0.492 125 D N -1.491 118.924 120.400 0.025 0.000 2.137 125 D HA -0.113 4.526 4.640 -0.002 0.000 0.202 125 D C 1.621 177.975 176.300 0.091 0.000 0.970 125 D CA 1.174 55.184 54.000 0.017 0.000 0.837 125 D CB -0.044 40.697 40.800 -0.098 0.000 0.981 125 D HN 0.397 nan 8.370 nan 0.000 0.475 126 H N -1.055 118.098 119.070 0.138 0.000 2.353 126 H HA -0.048 4.507 4.556 -0.002 0.000 0.300 126 H C 2.195 177.610 175.328 0.144 0.000 1.090 126 H CA 1.184 57.325 56.048 0.155 0.000 1.327 126 H CB 0.170 29.999 29.762 0.111 0.000 1.383 126 H HN 0.007 nan 8.280 nan 0.000 0.508 127 V N 0.845 120.909 119.914 0.250 0.000 2.332 127 V HA -0.293 3.826 4.120 -0.002 0.000 0.248 127 V C 2.207 178.446 176.094 0.241 0.000 1.055 127 V CA 1.799 64.225 62.300 0.209 0.000 1.038 127 V CB -0.500 31.446 31.823 0.205 0.000 0.651 127 V HN 0.471 nan 8.190 nan 0.000 0.450 128 Q N -0.942 118.980 119.800 0.203 0.000 2.002 128 Q HA -0.230 4.109 4.340 -0.002 0.000 0.204 128 Q C 2.178 178.309 176.000 0.218 0.000 0.988 128 Q CA 2.361 58.272 55.803 0.179 0.000 0.843 128 Q CB -0.312 28.473 28.738 0.079 0.000 0.908 128 Q HN 0.697 nan 8.270 nan 0.000 0.420 129 F N 0.789 120.594 119.950 -0.241 0.000 2.126 129 F HA -0.256 4.270 4.527 -0.001 0.000 0.299 129 F C 1.837 177.528 175.800 -0.182 0.000 1.096 129 F CA 0.922 58.573 58.000 -0.582 0.000 1.255 129 F CB 0.107 38.826 39.000 -0.467 0.000 0.997 129 F HN 0.025 nan 8.300 nan 0.000 0.479 130 L N -0.145 121.010 121.223 -0.113 0.000 2.056 130 L HA -0.243 4.096 4.340 -0.002 0.000 0.207 130 L C 2.279 179.073 176.870 -0.127 0.000 1.078 130 L CA 0.609 55.333 54.840 -0.194 0.000 0.749 130 L CB -0.547 41.471 42.059 -0.068 0.000 0.901 130 L HN 0.188 nan 8.230 nan 0.000 0.433 131 I N -1.153 119.440 120.570 0.038 0.000 2.353 131 I HA -0.272 3.897 4.170 -0.002 0.000 0.248 131 I C 2.448 178.493 176.117 -0.118 0.000 1.119 131 I CA 1.321 62.662 61.300 0.069 0.000 1.417 131 I CB -1.153 37.038 38.000 0.317 0.000 1.078 131 I HN 0.247 nan 8.210 nan 0.000 0.421 132 Y N 2.360 122.466 120.300 -0.322 0.000 2.114 132 Y HA -0.309 4.240 4.550 -0.001 0.000 0.282 132 Y C 2.716 178.374 175.900 -0.403 0.000 1.165 132 Y CA 2.035 59.730 58.100 -0.675 0.000 1.148 132 Y CB -0.387 37.806 38.460 -0.443 0.000 0.972 132 Y HN 0.223 nan 8.280 nan 0.000 0.504 133 Q N -0.096 119.495 119.800 -0.348 0.000 2.124 133 Q HA -0.170 4.169 4.340 -0.002 0.000 0.202 133 Q C 2.297 178.107 176.000 -0.317 0.000 0.977 133 Q CA 2.095 57.683 55.803 -0.358 0.000 0.850 133 Q CB -0.220 28.291 28.738 -0.379 0.000 0.901 133 Q HN 0.597 nan 8.270 nan 0.000 0.429 134 I N 0.335 120.737 120.570 -0.280 0.000 2.226 134 I HA -0.287 3.882 4.170 -0.002 0.000 0.245 134 I C 2.043 178.006 176.117 -0.257 0.000 1.100 134 I CA 1.114 62.274 61.300 -0.234 0.000 1.374 134 I CB -0.225 37.664 38.000 -0.186 0.000 1.057 134 I HN 0.179 nan 8.210 nan 0.000 0.413 135 L N 0.151 121.187 121.223 -0.311 0.000 2.217 135 L HA -0.128 4.211 4.340 -0.002 0.000 0.211 135 L C 2.732 179.405 176.870 -0.328 0.000 1.107 135 L CA 0.944 55.606 54.840 -0.296 0.000 0.783 135 L CB -0.453 41.416 42.059 -0.318 0.000 0.919 135 L HN 0.201 nan 8.230 nan 0.000 0.442 136 R N 0.257 120.491 120.500 -0.443 0.000 2.066 136 R HA -0.108 4.231 4.340 -0.002 0.000 0.232 136 R C 2.272 178.412 176.300 -0.268 0.000 1.131 136 R CA 1.447 57.337 56.100 -0.350 0.000 0.955 136 R CB -0.478 29.549 30.300 -0.455 0.000 0.851 136 R HN 0.318 nan 8.270 nan 0.000 0.432 137 G N 0.906 109.533 108.800 -0.288 0.000 2.422 137 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.218 137 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.218 137 G C 1.248 175.982 174.900 -0.278 0.000 1.146 137 G CA 0.349 45.192 45.100 -0.429 0.000 0.769 137 G HN 0.219 nan 8.290 nan 0.000 0.547 138 L N 0.688 121.755 121.223 -0.261 0.000 2.056 138 L HA 0.113 4.452 4.340 -0.002 0.000 0.207 138 L C 2.686 179.354 176.870 -0.338 0.000 1.078 138 L CA 1.775 56.405 54.840 -0.350 0.000 0.749 138 L CB -0.475 41.368 42.059 -0.359 0.000 0.901 138 L HN 0.214 nan 8.230 nan 0.000 0.433 139 K N -1.642 118.646 120.400 -0.186 0.000 2.113 139 K HA -0.285 4.034 4.320 -0.002 0.000 0.208 139 K C 2.295 178.880 176.600 -0.025 0.000 1.047 139 K CA 1.970 58.221 56.287 -0.059 0.000 0.928 139 K CB -0.344 32.141 32.500 -0.025 0.000 0.716 139 K HN 0.370 nan 8.250 nan 0.000 0.446 140 Y N 1.064 121.228 120.300 -0.226 0.000 2.153 140 Y HA -0.124 4.425 4.550 -0.002 0.000 0.289 140 Y C 1.911 177.748 175.900 -0.105 0.000 1.127 140 Y CA 1.555 59.533 58.100 -0.203 0.000 1.131 140 Y CB -0.135 38.020 38.460 -0.509 0.000 0.995 140 Y HN -0.033 nan 8.280 nan 0.000 0.505 141 I N -0.193 120.368 120.570 -0.015 0.000 2.163 141 I HA -0.393 3.776 4.170 -0.002 0.000 0.243 141 I C 2.172 178.305 176.117 0.028 0.000 1.085 141 I CA 2.009 63.304 61.300 -0.007 0.000 1.347 141 I CB -0.596 37.468 38.000 0.106 0.000 1.044 141 I HN 0.349 nan 8.210 nan 0.000 0.408 142 H N -0.416 118.645 119.070 -0.016 0.000 2.457 142 H HA -0.108 4.447 4.556 -0.002 0.000 0.294 142 H C 2.471 177.781 175.328 -0.031 0.000 1.064 142 H CA 1.039 57.085 56.048 -0.003 0.000 1.330 142 H CB 0.101 29.878 29.762 0.025 0.000 1.395 142 H HN 0.398 nan 8.280 nan 0.000 0.541 143 S N 0.535 116.261 115.700 0.044 0.000 2.453 143 S HA -0.007 4.462 4.470 -0.002 0.000 0.231 143 S C 1.977 176.556 174.600 -0.035 0.000 1.005 143 S CA 0.525 58.718 58.200 -0.012 0.000 0.949 143 S CB 0.107 63.270 63.200 -0.061 0.000 0.774 143 S HN 0.369 nan 8.310 nan 0.000 0.510 144 A N 0.993 123.770 122.820 -0.073 0.000 2.370 144 A HA 0.274 4.593 4.320 -0.002 0.000 0.238 144 A C 0.498 178.100 177.584 0.031 0.000 1.289 144 A CA 0.112 52.138 52.037 -0.018 0.000 0.885 144 A CB -0.621 18.343 19.000 -0.060 0.000 0.961 144 A HN 0.385 nan 8.150 nan 0.000 0.499 145 D N -0.553 119.866 120.400 0.031 0.000 2.737 145 D HA -0.160 4.479 4.640 -0.002 0.000 0.233 145 D C -0.365 175.962 176.300 0.044 0.000 1.155 145 D CA 1.069 55.091 54.000 0.037 0.000 0.667 145 D CB -0.913 39.904 40.800 0.029 0.000 1.060 145 D HN 0.564 nan 8.370 nan 0.000 0.427 146 I N 0.568 121.161 120.570 0.038 0.000 2.412 146 I HA 0.365 4.534 4.170 -0.002 0.000 0.296 146 I C 0.753 176.964 176.117 0.156 0.000 0.987 146 I CA -0.811 60.496 61.300 0.012 0.000 1.180 146 I CB 1.590 39.484 38.000 -0.176 0.000 1.340 146 I HN -0.159 nan 8.210 nan 0.000 0.455 147 I N 5.052 125.713 120.570 0.152 0.000 2.362 147 I HA 0.183 4.352 4.170 -0.002 0.000 0.289 147 I C 1.219 177.524 176.117 0.314 0.000 0.994 147 I CA -0.447 61.012 61.300 0.265 0.000 1.158 147 I CB 1.338 39.470 38.000 0.219 0.000 1.315 147 I HN 0.655 nan 8.210 nan 0.000 0.451 148 H N 6.794 126.068 119.070 0.340 0.000 2.290 148 H HA -0.076 4.479 4.556 -0.001 0.000 0.298 148 H C 1.305 176.766 175.328 0.222 0.000 1.087 148 H CA 2.270 58.541 56.048 0.371 0.000 1.291 148 H CB 0.380 30.267 29.762 0.208 0.000 1.369 148 H HN 0.649 nan 8.280 nan 0.000 0.492 149 R N -1.141 119.588 120.500 0.382 0.000 3.590 149 R HA -0.191 4.148 4.340 -0.002 0.000 0.463 149 R C -0.240 176.171 176.300 0.186 0.000 0.657 149 R CA 1.422 57.640 56.100 0.197 0.000 1.512 149 R CB -1.407 28.973 30.300 0.132 0.000 2.154 149 R HN 0.409 nan 8.270 nan 0.000 0.409 150 D N 0.168 120.803 120.400 0.392 0.000 2.865 150 D HA 0.240 4.880 4.640 -0.002 0.000 0.347 150 D C -0.625 175.656 176.300 -0.031 0.000 1.498 150 D CA -0.184 53.933 54.000 0.195 0.000 0.787 150 D CB 0.425 41.343 40.800 0.198 0.000 1.190 150 D HN 0.096 nan 8.370 nan 0.000 0.445 151 L N 1.275 122.332 121.223 -0.276 0.000 2.462 151 L HA 0.288 4.628 4.340 -0.002 0.000 0.272 151 L C 0.320 177.014 176.870 -0.293 0.000 1.166 151 L CA 0.671 55.222 54.840 -0.482 0.000 0.880 151 L CB 0.471 42.297 42.059 -0.389 0.000 1.142 151 L HN -0.034 nan 8.230 nan 0.000 0.473 152 K N 3.733 123.900 120.400 -0.388 0.000 2.568 152 K HA 0.267 4.586 4.320 -0.002 0.000 0.273 152 K C -2.116 174.201 176.600 -0.472 0.000 0.951 152 K CA -1.462 54.493 56.287 -0.554 0.000 0.854 152 K CB 2.260 34.547 32.500 -0.356 0.000 1.424 152 K HN 0.048 nan 8.250 nan 0.000 0.427 153 P HA -0.191 nan 4.420 nan 0.000 0.221 153 P C 0.894 178.071 177.300 -0.206 0.000 1.145 153 P CA 1.276 64.194 63.100 -0.303 0.000 0.795 153 P CB 0.217 31.774 31.700 -0.238 0.000 0.775 154 S N -2.146 113.436 115.700 -0.195 0.000 2.489 154 S HA 0.013 4.482 4.470 -0.002 0.000 0.228 154 S C 1.430 175.956 174.600 -0.124 0.000 0.995 154 S CA 0.501 58.624 58.200 -0.129 0.000 0.934 154 S CB -0.853 62.287 63.200 -0.101 0.000 0.771 154 S HN 0.050 nan 8.310 nan 0.000 0.522 155 N N 1.347 119.951 118.700 -0.160 0.000 2.295 155 N HA 0.362 5.102 4.740 -0.002 0.000 0.221 155 N C -0.922 174.484 175.510 -0.174 0.000 1.129 155 N CA 0.135 53.096 53.050 -0.148 0.000 0.836 155 N CB 0.223 38.621 38.487 -0.149 0.000 1.040 155 N HN 0.472 nan 8.380 nan 0.000 0.494 156 L N 0.551 121.676 121.223 -0.165 0.000 2.372 156 L HA 0.584 4.923 4.340 -0.002 0.000 0.273 156 L C -0.316 176.481 176.870 -0.121 0.000 0.989 156 L CA -0.890 53.854 54.840 -0.159 0.000 0.841 156 L CB 1.808 43.758 42.059 -0.182 0.000 1.225 156 L HN -0.125 nan 8.230 nan 0.000 0.414 157 A N 4.052 126.809 122.820 -0.104 0.000 2.289 157 A HA 0.780 5.099 4.320 -0.002 0.000 0.298 157 A C -0.429 177.108 177.584 -0.079 0.000 1.208 157 A CA -0.384 51.608 52.037 -0.075 0.000 0.845 157 A CB 0.867 19.836 19.000 -0.052 0.000 1.125 157 A HN 0.416 nan 8.150 nan 0.000 0.517 158 V N 3.813 123.688 119.914 -0.066 0.000 2.588 158 V HA 0.367 4.486 4.120 -0.002 0.000 0.304 158 V C -0.175 175.897 176.094 -0.037 0.000 1.042 158 V CA -0.941 61.319 62.300 -0.067 0.000 0.877 158 V CB 1.724 33.502 31.823 -0.076 0.000 0.996 158 V HN 1.100 nan 8.190 nan 0.000 0.425 159 N N 2.731 121.417 118.700 -0.025 0.000 2.566 159 N HA 0.299 5.038 4.740 -0.002 0.000 0.299 159 N C 0.577 176.092 175.510 0.008 0.000 1.277 159 N CA -0.637 52.413 53.050 -0.001 0.000 0.965 159 N CB 0.633 39.128 38.487 0.013 0.000 1.142 159 N HN 0.481 nan 8.380 nan 0.000 0.596 160 E N -0.956 119.256 120.200 0.019 0.000 2.204 160 E HA -0.058 4.291 4.350 -0.002 0.000 0.194 160 E C 0.139 176.764 176.600 0.043 0.000 0.989 160 E CA 1.081 57.493 56.400 0.021 0.000 0.824 160 E CB -0.220 29.493 29.700 0.021 0.000 0.756 160 E HN 0.540 nan 8.360 nan 0.000 0.477 161 D N -0.542 119.898 120.400 0.066 0.000 2.352 161 D HA 0.014 4.653 4.640 -0.002 0.000 0.232 161 D C 0.039 176.465 176.300 0.210 0.000 1.055 161 D CA 0.182 54.249 54.000 0.112 0.000 0.891 161 D CB -0.049 40.815 40.800 0.106 0.000 0.897 161 D HN 0.103 nan 8.370 nan 0.000 0.529 162 C N 1.076 120.463 119.300 0.146 0.000 4.326 162 C HA -0.187 4.272 4.460 -0.002 0.000 0.284 162 C C 0.607 175.617 174.990 0.034 0.000 1.419 162 C CA -0.040 59.063 59.018 0.142 0.000 1.920 162 C CB -2.270 25.640 27.740 0.284 0.000 1.306 162 C HN 0.390 nan 8.230 nan 0.000 0.786 163 E N -0.338 119.890 120.200 0.045 0.000 2.354 163 E HA 0.504 4.853 4.350 -0.002 0.000 0.269 163 E C -0.074 176.435 176.600 -0.152 0.000 1.036 163 E CA -0.002 56.348 56.400 -0.082 0.000 0.876 163 E CB 0.946 30.656 29.700 0.016 0.000 1.009 163 E HN 0.575 nan 8.360 nan 0.000 0.416 164 L N 2.181 123.273 121.223 -0.219 0.000 2.408 164 L HA 0.489 4.828 4.340 -0.002 0.000 0.268 164 L C -1.332 175.446 176.870 -0.154 0.000 0.986 164 L CA -0.585 54.139 54.840 -0.193 0.000 0.820 164 L CB 1.293 43.201 42.059 -0.251 0.000 1.303 164 L HN 0.394 nan 8.230 nan 0.000 0.411 165 K N 5.138 125.464 120.400 -0.123 0.000 2.371 165 K HA 0.555 4.874 4.320 -0.002 0.000 0.251 165 K C -1.249 175.285 176.600 -0.110 0.000 0.934 165 K CA -0.664 55.564 56.287 -0.098 0.000 0.798 165 K CB 2.580 35.036 32.500 -0.072 0.000 1.204 165 K HN 0.509 nan 8.250 nan 0.000 0.427 166 I N 5.022 125.525 120.570 -0.110 0.000 2.395 166 I HA 0.240 4.409 4.170 -0.002 0.000 0.289 166 I C 0.102 176.102 176.117 -0.194 0.000 1.023 166 I CA -0.493 60.711 61.300 -0.160 0.000 1.350 166 I CB 0.477 38.386 38.000 -0.151 0.000 1.409 166 I HN 0.446 nan 8.210 nan 0.000 0.507 167 L N 2.846 123.937 121.223 -0.220 0.000 2.171 167 L HA 0.804 5.143 4.340 -0.002 0.000 0.253 167 L C -0.344 176.337 176.870 -0.314 0.000 1.054 167 L CA -0.773 53.918 54.840 -0.249 0.000 0.927 167 L CB 0.841 42.831 42.059 -0.115 0.000 1.513 167 L HN 0.473 nan 8.230 nan 0.000 0.471 168 D N -0.596 119.659 120.400 -0.243 0.000 3.245 168 D HA -0.234 4.405 4.640 -0.002 0.000 0.196 168 D C -0.918 175.080 176.300 -0.504 0.000 1.370 168 D CA 2.156 56.042 54.000 -0.190 0.000 1.087 168 D CB -0.568 40.189 40.800 -0.073 0.000 0.612 168 D HN 0.704 nan 8.370 nan 0.000 0.704 169 F N -1.017 118.682 119.950 -0.418 0.000 2.608 169 F HA 0.484 5.010 4.527 -0.002 0.000 0.284 169 F C 0.437 176.023 175.800 -0.356 0.000 0.885 169 F CA -0.040 57.465 58.000 -0.825 0.000 1.047 169 F CB 0.761 39.496 39.000 -0.441 0.000 1.353 169 F HN 0.709 nan 8.300 nan 0.000 0.677 180 T N 1.381 115.943 114.554 0.013 0.000 2.767 180 T HA 0.664 5.013 4.350 -0.002 0.000 0.284 180 T C 0.742 175.461 174.700 0.033 0.000 0.973 180 T CA 0.889 63.032 62.100 0.071 0.000 0.996 180 T CB 1.746 70.653 68.868 0.065 0.000 0.927 180 T HN 0.654 nan 8.240 nan 0.000 0.456 181 G N 2.425 111.270 108.800 0.074 0.000 2.527 181 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.227 181 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.227 181 G C -0.573 174.413 174.900 0.143 0.000 1.291 181 G CA -0.529 44.640 45.100 0.115 0.000 0.904 181 G HN 0.734 nan 8.290 nan 0.000 0.577 182 Y N 1.881 122.230 120.300 0.082 0.000 2.623 182 Y HA 0.464 5.013 4.550 -0.002 0.000 0.341 182 Y C 0.926 176.819 175.900 -0.011 0.000 1.292 182 Y CA 0.079 58.305 58.100 0.210 0.000 1.840 182 Y CB -0.375 38.228 38.460 0.239 0.000 1.865 182 Y HN 0.970 nan 8.280 nan 0.000 0.440 183 V N 0.501 120.060 119.914 -0.591 0.000 2.656 183 V HA 0.726 4.845 4.120 -0.002 0.000 0.307 183 V C 0.739 175.769 176.094 -1.773 0.000 1.051 183 V CA -0.394 61.358 62.300 -0.914 0.000 0.893 183 V CB 1.099 32.658 31.823 -0.441 0.000 0.999 183 V HN 0.434 nan 8.190 nan 0.000 0.426 184 A N 2.773 124.609 122.820 -1.640 0.000 2.070 184 A HA -0.084 4.235 4.320 -0.002 0.000 0.220 184 A C 2.094 179.422 177.584 -0.427 0.000 1.159 184 A CA 2.331 53.705 52.037 -1.104 0.000 0.656 184 A CB -0.924 17.854 19.000 -0.369 0.000 0.800 184 A HN 1.461 nan 8.150 nan 0.000 0.453 185 T N -2.854 111.452 114.554 -0.412 0.000 2.881 185 T HA -0.125 4.225 4.350 -0.002 0.000 0.270 185 T C 1.796 176.406 174.700 -0.150 0.000 1.068 185 T CA 1.440 63.421 62.100 -0.199 0.000 1.131 185 T CB -0.163 68.594 68.868 -0.184 0.000 0.871 185 T HN 0.518 nan 8.240 nan 0.000 0.479 186 R N -1.431 118.901 120.500 -0.281 0.000 2.307 186 R HA 0.152 4.491 4.340 -0.002 0.000 0.200 186 R C 1.386 177.668 176.300 -0.030 0.000 0.893 186 R CA -0.187 55.802 56.100 -0.186 0.000 1.042 186 R CB 0.150 30.270 30.300 -0.299 0.000 1.059 186 R HN 0.368 nan 8.270 nan 0.000 0.530 187 W N 0.114 121.324 121.300 -0.150 0.000 2.468 187 W HA -0.102 4.558 4.660 -0.001 0.000 0.262 187 W C 0.559 176.854 176.519 -0.373 0.000 1.241 187 W CA 0.665 57.807 57.345 -0.337 0.000 1.232 187 W CB -0.404 28.697 29.460 -0.598 0.000 1.124 187 W HN 0.162 nan 8.180 nan 0.000 0.597 188 Y N -0.887 119.577 120.300 0.274 0.000 2.481 188 Y HA 0.276 4.825 4.550 -0.002 0.000 0.247 188 Y C 1.163 177.225 175.900 0.270 0.000 1.151 188 Y CA -0.539 57.714 58.100 0.254 0.000 1.238 188 Y CB -0.258 38.280 38.460 0.131 0.000 1.179 188 Y HN -0.401 nan 8.280 nan 0.000 0.524 189 R N 1.393 122.047 120.500 0.257 0.000 2.390 189 R HA 0.530 4.869 4.340 -0.002 0.000 0.291 189 R C 0.252 176.514 176.300 -0.063 0.000 1.070 189 R CA -0.332 55.818 56.100 0.083 0.000 1.014 189 R CB 0.872 31.139 30.300 -0.055 0.000 1.007 189 R HN 0.172 nan 8.270 nan 0.000 0.466 190 A N 5.136 127.801 122.820 -0.257 0.000 2.498 190 A HA 0.142 4.461 4.320 -0.002 0.000 0.239 190 A C -1.293 175.800 177.584 -0.818 0.000 1.068 190 A CA -1.180 50.350 52.037 -0.846 0.000 0.766 190 A CB 0.049 18.753 19.000 -0.493 0.000 1.003 190 A HN 0.533 nan 8.150 nan 0.000 0.497 191 P HA -0.252 nan 4.420 nan 0.000 0.216 191 P C 1.136 177.709 177.300 -1.212 0.000 1.153 191 P CA 1.770 64.237 63.100 -1.056 0.000 0.858 191 P CB -0.015 30.986 31.700 -1.164 0.000 0.789 192 E N -0.034 119.575 120.200 -0.984 0.000 2.265 192 E HA -0.155 4.194 4.350 -0.002 0.000 0.196 192 E C 2.077 178.458 176.600 -0.365 0.000 0.996 192 E CA 0.852 56.891 56.400 -0.602 0.000 0.832 192 E CB -0.954 28.705 29.700 -0.068 0.000 0.756 192 E HN 0.331 nan 8.360 nan 0.000 0.491 193 I N -0.202 120.120 120.570 -0.412 0.000 2.810 193 I HA -0.018 4.151 4.170 -0.002 0.000 0.262 193 I C 2.686 178.647 176.117 -0.261 0.000 1.131 193 I CA 0.213 61.311 61.300 -0.337 0.000 1.453 193 I CB 0.044 37.732 38.000 -0.520 0.000 1.161 193 I HN 0.010 nan 8.210 nan 0.000 0.444 194 M N 0.439 119.856 119.600 -0.305 0.000 2.195 194 M HA -0.208 4.271 4.480 -0.002 0.000 0.260 194 M C 0.857 177.093 176.300 -0.107 0.000 1.066 194 M CA 1.980 57.162 55.300 -0.196 0.000 1.089 194 M CB 0.061 32.507 32.600 -0.257 0.000 1.377 194 M HN 0.258 nan 8.290 nan 0.000 0.411 195 L N -0.492 120.575 121.223 -0.260 0.000 3.122 195 L HA 0.281 4.620 4.340 -0.002 0.000 0.274 195 L C -0.277 176.589 176.870 -0.008 0.000 1.222 195 L CA -0.361 54.393 54.840 -0.143 0.000 1.028 195 L CB -0.316 41.612 42.059 -0.219 0.000 1.386 195 L HN 0.327 nan 8.230 nan 0.000 0.578 196 N N -0.186 118.496 118.700 -0.031 0.000 2.686 196 N HA -0.254 4.485 4.740 -0.002 0.000 0.261 196 N C 0.339 175.966 175.510 0.194 0.000 1.001 196 N CA 0.214 53.303 53.050 0.065 0.000 0.764 196 N CB -0.498 38.020 38.487 0.051 0.000 0.898 196 N HN 0.426 nan 8.380 nan 0.000 0.544 197 W N 0.238 121.521 121.300 -0.029 0.000 2.443 197 W HA 0.152 4.811 4.660 -0.002 0.000 0.296 197 W C 1.458 177.940 176.519 -0.063 0.000 1.202 197 W CA 0.794 58.117 57.345 -0.038 0.000 1.312 197 W CB -0.155 29.283 29.460 -0.036 0.000 1.120 197 W HN 0.416 nan 8.180 nan 0.000 0.536 198 M N -2.380 117.323 119.600 0.172 0.000 3.008 198 M HA 0.330 4.809 4.480 -0.002 0.000 0.271 198 M C -0.960 175.285 176.300 -0.092 0.000 1.265 198 M CA -0.819 54.484 55.300 0.004 0.000 0.817 198 M CB 1.867 34.533 32.600 0.111 0.000 1.638 198 M HN -0.266 nan 8.290 nan 0.000 0.479 199 H N 1.939 121.033 119.070 0.040 0.000 2.878 199 H HA 0.309 4.864 4.556 -0.002 0.000 0.290 199 H C -1.344 173.937 175.328 -0.078 0.000 1.065 199 H CA 0.173 56.162 56.048 -0.099 0.000 1.477 199 H CB -0.448 29.239 29.762 -0.125 0.000 1.484 199 H HN 0.577 nan 8.280 nan 0.000 0.504 200 Y N 1.548 121.907 120.300 0.098 0.000 2.320 200 Y HA 0.223 4.772 4.550 -0.002 0.000 0.324 200 Y C 0.435 176.361 175.900 0.043 0.000 1.190 200 Y CA -1.444 56.689 58.100 0.055 0.000 1.215 200 Y CB 0.461 38.933 38.460 0.020 0.000 1.221 200 Y HN 0.505 nan 8.280 nan 0.000 0.486 201 N N 0.794 119.619 118.700 0.208 0.000 2.620 201 N HA 0.131 4.870 4.740 -0.002 0.000 0.307 201 N C 0.542 176.127 175.510 0.126 0.000 1.316 201 N CA -0.265 52.853 53.050 0.112 0.000 0.931 201 N CB 0.068 38.582 38.487 0.045 0.000 1.116 201 N HN 0.795 nan 8.380 nan 0.000 0.573 202 Q N -1.995 117.780 119.800 -0.042 0.000 2.378 202 Q HA -0.047 4.292 4.340 -0.002 0.000 0.205 202 Q C 0.939 176.862 176.000 -0.129 0.000 0.954 202 Q CA 1.418 57.077 55.803 -0.240 0.000 0.901 202 Q CB -0.698 27.569 28.738 -0.785 0.000 0.981 202 Q HN 0.818 nan 8.270 nan 0.000 0.483 203 T N -0.978 113.577 114.554 0.001 0.000 3.155 203 T HA -0.036 4.313 4.350 -0.002 0.000 0.264 203 T C 1.844 176.648 174.700 0.174 0.000 1.160 203 T CA 0.697 62.866 62.100 0.116 0.000 1.075 203 T CB -0.497 68.446 68.868 0.126 0.000 0.921 203 T HN 0.329 nan 8.240 nan 0.000 0.533 204 V N -0.202 119.796 119.914 0.141 0.000 2.490 204 V HA -0.129 3.990 4.120 -0.002 0.000 0.250 204 V C 2.042 178.252 176.094 0.194 0.000 1.061 204 V CA 1.879 64.248 62.300 0.116 0.000 1.064 204 V CB -0.714 31.092 31.823 -0.029 0.000 0.670 204 V HN 0.275 nan 8.190 nan 0.000 0.461 205 D N 0.560 121.094 120.400 0.225 0.000 2.183 205 D HA -0.014 4.625 4.640 -0.002 0.000 0.203 205 D C 2.207 178.631 176.300 0.208 0.000 0.969 205 D CA 1.249 55.389 54.000 0.234 0.000 0.842 205 D CB -0.044 40.967 40.800 0.352 0.000 0.957 205 D HN 0.428 nan 8.370 nan 0.000 0.484 206 I N 0.334 121.050 120.570 0.243 0.000 2.315 206 I HA -0.203 3.966 4.170 -0.002 0.000 0.248 206 I C 2.379 178.619 176.117 0.206 0.000 1.117 206 I CA 0.646 62.064 61.300 0.196 0.000 1.404 206 I CB -0.960 37.156 38.000 0.194 0.000 1.071 206 I HN 0.262 nan 8.210 nan 0.000 0.419 207 W N 2.186 123.544 121.300 0.096 0.000 2.335 207 W HA -0.242 4.417 4.660 -0.002 0.000 0.311 207 W C 2.546 179.140 176.519 0.125 0.000 1.213 207 W CA 1.897 59.308 57.345 0.110 0.000 1.274 207 W CB -0.205 29.305 29.460 0.082 0.000 1.148 207 W HN 0.109 nan 8.180 nan 0.000 0.498 208 S N 0.678 116.569 115.700 0.318 0.000 2.368 208 S HA -0.196 4.273 4.470 -0.002 0.000 0.225 208 S C 1.834 176.488 174.600 0.090 0.000 1.030 208 S CA 1.742 60.078 58.200 0.226 0.000 0.999 208 S CB -0.826 62.467 63.200 0.155 0.000 0.844 208 S HN 0.122 nan 8.310 nan 0.000 0.459 209 V N 1.836 121.774 119.914 0.039 0.000 2.332 209 V HA -0.171 3.948 4.120 -0.002 0.000 0.248 209 V C 2.650 178.723 176.094 -0.035 0.000 1.055 209 V CA 1.923 64.217 62.300 -0.009 0.000 1.038 209 V CB -1.606 30.215 31.823 -0.003 0.000 0.651 209 V HN 0.592 nan 8.190 nan 0.000 0.450 210 G N -1.129 107.624 108.800 -0.078 0.000 2.440 210 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.218 210 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.218 210 G C 1.726 176.510 174.900 -0.193 0.000 1.154 210 G CA 1.434 46.429 45.100 -0.174 0.000 0.767 210 G HN 0.545 nan 8.290 nan 0.000 0.552 211 C N 0.120 119.334 119.300 -0.144 0.000 2.446 211 C HA 0.109 4.568 4.460 -0.002 0.000 0.277 211 C C 2.854 177.878 174.990 0.058 0.000 1.275 211 C CA 0.407 59.385 59.018 -0.067 0.000 1.727 211 C CB -0.964 26.852 27.740 0.126 0.000 2.010 211 C HN 0.474 nan 8.230 nan 0.000 0.486 212 I N 0.567 121.201 120.570 0.107 0.000 2.142 212 I HA -0.296 3.873 4.170 -0.002 0.000 0.240 212 I C 2.661 178.772 176.117 -0.009 0.000 1.078 212 I CA 1.870 63.203 61.300 0.055 0.000 1.343 212 I CB -0.501 37.471 38.000 -0.047 0.000 1.046 212 I HN 0.334 nan 8.210 nan 0.000 0.405 213 M N 0.823 120.395 119.600 -0.046 0.000 2.082 213 M HA -0.298 4.181 4.480 -0.002 0.000 0.258 213 M C 2.399 178.618 176.300 -0.135 0.000 1.069 213 M CA 2.467 57.726 55.300 -0.069 0.000 1.102 213 M CB -0.196 32.352 32.600 -0.087 0.000 1.336 213 M HN 0.295 nan 8.290 nan 0.000 0.404 214 A N -0.147 122.550 122.820 -0.205 0.000 1.865 214 A HA -0.273 4.046 4.320 -0.002 0.000 0.217 214 A C 1.984 179.516 177.584 -0.087 0.000 1.191 214 A CA 2.184 54.071 52.037 -0.251 0.000 0.623 214 A CB -1.120 17.752 19.000 -0.215 0.000 0.826 214 A HN 0.732 nan 8.150 nan 0.000 0.444 215 E N -0.312 119.858 120.200 -0.051 0.000 2.118 215 E HA -0.180 4.169 4.350 -0.002 0.000 0.195 215 E C 1.925 178.527 176.600 0.003 0.000 0.992 215 E CA 1.109 57.504 56.400 -0.008 0.000 0.804 215 E CB -0.201 29.531 29.700 0.053 0.000 0.741 215 E HN 0.655 nan 8.360 nan 0.000 0.458 216 L N 0.236 121.458 121.223 -0.002 0.000 2.093 216 L HA -0.183 4.156 4.340 -0.002 0.000 0.208 216 L C 2.432 179.314 176.870 0.020 0.000 1.085 216 L CA 0.782 55.630 54.840 0.014 0.000 0.755 216 L CB -0.319 41.755 42.059 0.024 0.000 0.904 216 L HN 0.257 nan 8.230 nan 0.000 0.435 217 L N -0.731 120.488 121.223 -0.006 0.000 2.131 217 L HA -0.106 4.233 4.340 -0.002 0.000 0.206 217 L C 2.609 179.497 176.870 0.031 0.000 1.087 217 L CA 1.652 56.494 54.840 0.004 0.000 0.767 217 L CB -0.590 41.432 42.059 -0.062 0.000 0.917 217 L HN 0.382 nan 8.230 nan 0.000 0.441 218 T N -4.656 109.919 114.554 0.035 0.000 3.037 218 T HA 0.226 4.575 4.350 -0.002 0.000 0.252 218 T C 1.548 176.256 174.700 0.013 0.000 1.073 218 T CA 0.504 62.627 62.100 0.038 0.000 1.091 218 T CB 0.598 69.495 68.868 0.047 0.000 0.935 218 T HN 0.388 nan 8.240 nan 0.000 0.488 219 G N 1.963 110.769 108.800 0.010 0.000 2.162 219 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.260 219 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.260 219 G C 0.052 174.949 174.900 -0.005 0.000 0.976 219 G CA -0.007 45.098 45.100 0.008 0.000 0.655 219 G HN 0.677 nan 8.290 nan 0.000 0.533 220 R N 0.141 120.626 120.500 -0.026 0.000 2.750 220 R HA 0.536 4.876 4.340 -0.002 0.000 0.281 220 R C -0.040 176.195 176.300 -0.108 0.000 0.972 220 R CA -0.396 55.665 56.100 -0.065 0.000 0.912 220 R CB 0.807 31.056 30.300 -0.086 0.000 1.187 220 R HN 0.156 nan 8.270 nan 0.000 0.464 221 T N 2.559 117.011 114.554 -0.171 0.000 2.928 221 T HA -0.017 4.332 4.350 -0.002 0.000 0.305 221 T C 1.562 176.041 174.700 -0.367 0.000 1.035 221 T CA -0.276 61.654 62.100 -0.284 0.000 1.145 221 T CB 0.609 69.153 68.868 -0.541 0.000 0.963 221 T HN 0.330 nan 8.240 nan 0.000 0.545 222 L N 2.192 123.154 121.223 -0.436 0.000 2.005 222 L HA 0.243 4.582 4.340 -0.002 0.000 0.207 222 L C 0.512 176.905 176.870 -0.795 0.000 1.072 222 L CA 1.625 56.059 54.840 -0.677 0.000 0.744 222 L CB -0.338 41.191 42.059 -0.883 0.000 0.895 222 L HN 0.728 nan 8.230 nan 0.000 0.433 223 F N 1.051 120.828 119.950 -0.289 0.000 2.531 223 F HA 0.360 4.886 4.527 -0.002 0.000 0.333 223 F C -1.997 173.492 175.800 -0.518 0.000 1.292 223 F CA -1.609 56.237 58.000 -0.256 0.000 1.184 223 F CB 0.472 39.429 39.000 -0.073 0.000 1.426 223 F HN 0.036 nan 8.300 nan 0.000 0.559 224 P HA 0.119 nan 4.420 nan 0.000 0.225 224 P C 0.577 177.682 177.300 -0.326 0.000 1.813 224 P CA 0.263 62.578 63.100 -1.308 0.000 1.013 224 P CB 0.281 31.334 31.700 -1.079 0.000 1.961 225 G N 1.244 110.040 108.800 -0.005 0.000 2.544 225 G HA2 0.196 4.156 3.960 -0.002 0.000 0.242 225 G HA3 0.196 4.156 3.960 -0.002 0.000 0.242 225 G C 1.135 176.303 174.900 0.446 0.000 1.247 225 G CA -0.179 45.058 45.100 0.228 0.000 0.840 225 G HN 0.321 nan 8.290 nan 0.000 0.578 226 T N -2.279 112.486 114.554 0.351 0.000 3.113 226 T HA 0.227 4.576 4.350 -0.002 0.000 0.256 226 T C 0.366 175.219 174.700 0.256 0.000 1.131 226 T CA 0.781 63.103 62.100 0.370 0.000 1.074 226 T CB -0.318 68.672 68.868 0.204 0.000 0.944 226 T HN 0.805 nan 8.240 nan 0.000 0.516 227 D N -1.901 118.623 120.400 0.207 0.000 2.809 227 D HA 0.123 4.762 4.640 -0.002 0.000 0.336 227 D C 0.390 176.781 176.300 0.152 0.000 1.367 227 D CA -0.884 53.222 54.000 0.177 0.000 0.815 227 D CB -0.028 40.875 40.800 0.173 0.000 1.381 227 D HN -0.014 nan 8.370 nan 0.000 0.471 228 H N -0.649 118.442 119.070 0.035 0.000 2.353 228 H HA -0.042 4.513 4.556 -0.002 0.000 0.300 228 H C 1.459 176.796 175.328 0.016 0.000 1.090 228 H CA 1.271 57.323 56.048 0.007 0.000 1.327 228 H CB 0.151 29.896 29.762 -0.029 0.000 1.383 228 H HN 0.283 nan 8.280 nan 0.000 0.508 229 I N 1.025 121.692 120.570 0.162 0.000 2.202 229 I HA -0.193 3.976 4.170 -0.002 0.000 0.242 229 I C 2.254 178.446 176.117 0.125 0.000 1.091 229 I CA 1.101 62.475 61.300 0.123 0.000 1.368 229 I CB -1.067 36.977 38.000 0.072 0.000 1.058 229 I HN 0.181 nan 8.210 nan 0.000 0.410 230 D N 0.675 121.145 120.400 0.116 0.000 2.123 230 D HA -0.274 4.365 4.640 -0.002 0.000 0.196 230 D C 2.266 178.622 176.300 0.095 0.000 0.992 230 D CA 1.472 55.536 54.000 0.106 0.000 0.833 230 D CB 0.002 40.871 40.800 0.116 0.000 0.954 230 D HN 0.353 nan 8.370 nan 0.000 0.455 231 Q N -0.812 119.044 119.800 0.092 0.000 2.119 231 Q HA -0.127 4.212 4.340 -0.002 0.000 0.201 231 Q C 2.177 178.163 176.000 -0.023 0.000 0.972 231 Q CA 0.859 56.697 55.803 0.059 0.000 0.847 231 Q CB -0.176 28.602 28.738 0.065 0.000 0.903 231 Q HN 0.362 nan 8.270 nan 0.000 0.433 232 L N 0.953 122.176 121.223 -0.000 0.000 2.046 232 L HA -0.171 4.168 4.340 -0.002 0.000 0.208 232 L C 1.850 178.731 176.870 0.019 0.000 1.077 232 L CA 1.864 56.697 54.840 -0.011 0.000 0.747 232 L CB -0.208 41.907 42.059 0.094 0.000 0.896 232 L HN 0.049 nan 8.230 nan 0.000 0.432 233 K N -0.722 119.716 120.400 0.063 0.000 2.057 233 K HA -0.119 4.200 4.320 -0.002 0.000 0.207 233 K C 2.065 178.694 176.600 0.049 0.000 1.049 233 K CA 1.627 57.953 56.287 0.065 0.000 0.931 233 K CB -0.305 32.243 32.500 0.079 0.000 0.714 233 K HN 0.334 nan 8.250 nan 0.000 0.440 234 L N 0.719 121.973 121.223 0.052 0.000 2.046 234 L HA -0.212 4.127 4.340 -0.002 0.000 0.208 234 L C 2.342 179.265 176.870 0.087 0.000 1.077 234 L CA 1.249 56.153 54.840 0.108 0.000 0.747 234 L CB -0.477 41.692 42.059 0.183 0.000 0.896 234 L HN 0.188 nan 8.230 nan 0.000 0.432 235 I N -0.218 120.234 120.570 -0.197 0.000 2.142 235 I HA -0.315 3.854 4.170 -0.002 0.000 0.240 235 I C 2.398 178.499 176.117 -0.026 0.000 1.078 235 I CA 1.387 62.417 61.300 -0.449 0.000 1.343 235 I CB -0.256 37.398 38.000 -0.577 0.000 1.046 235 I HN 0.188 nan 8.210 nan 0.000 0.405 236 L N 0.122 121.354 121.223 0.015 0.000 2.191 236 L HA -0.183 4.156 4.340 -0.002 0.000 0.212 236 L C 2.680 179.607 176.870 0.094 0.000 1.103 236 L CA 1.003 55.891 54.840 0.080 0.000 0.769 236 L CB -0.637 41.465 42.059 0.073 0.000 0.908 236 L HN 0.250 nan 8.230 nan 0.000 0.438 237 R N 0.326 120.877 120.500 0.084 0.000 2.092 237 R HA -0.184 4.155 4.340 -0.002 0.000 0.231 237 R C 2.272 178.633 176.300 0.102 0.000 1.119 237 R CA 1.299 57.446 56.100 0.079 0.000 0.970 237 R CB -0.059 30.278 30.300 0.062 0.000 0.864 237 R HN 0.212 nan 8.270 nan 0.000 0.440 238 L N 0.138 121.452 121.223 0.150 0.000 2.068 238 L HA -0.055 4.284 4.340 -0.002 0.000 0.204 238 L C 1.940 178.983 176.870 0.288 0.000 1.076 238 L CA 1.432 56.371 54.840 0.165 0.000 0.753 238 L CB 0.040 42.216 42.059 0.196 0.000 0.910 238 L HN 0.133 nan 8.230 nan 0.000 0.439 239 V N -2.460 117.639 119.914 0.309 0.000 3.647 239 V HA 0.575 4.694 4.120 -0.002 0.000 0.279 239 V C 0.905 177.135 176.094 0.227 0.000 1.314 239 V CA 0.124 62.632 62.300 0.347 0.000 1.125 239 V CB -1.153 30.923 31.823 0.422 0.000 0.907 239 V HN 0.618 nan 8.190 nan 0.000 0.434 240 G N 1.125 110.028 108.800 0.171 0.000 2.712 240 G HA2 -0.053 3.906 3.960 -0.002 0.000 0.686 240 G HA3 -0.053 3.906 3.960 -0.002 0.000 0.686 240 G C -0.234 174.726 174.900 0.101 0.000 1.321 240 G CA -0.303 44.867 45.100 0.117 0.000 0.813 240 G HN 1.310 nan 8.290 nan 0.000 0.599 241 T N 0.308 114.900 114.554 0.063 0.000 2.860 241 T HA 0.574 4.923 4.350 -0.002 0.000 0.299 241 T C -2.014 172.707 174.700 0.035 0.000 1.045 241 T CA -0.647 61.477 62.100 0.041 0.000 1.071 241 T CB 1.142 70.011 68.868 0.003 0.000 0.985 241 T HN 0.542 nan 8.240 nan 0.000 0.537 242 P HA 0.330 nan 4.420 nan 0.000 0.268 242 P C 0.612 177.897 177.300 -0.025 0.000 1.205 242 P CA -0.173 62.922 63.100 -0.009 0.000 0.771 242 P CB 0.231 31.876 31.700 -0.092 0.000 0.858 243 G N 0.990 109.784 108.800 -0.011 0.000 2.535 243 G HA2 0.353 4.312 3.960 -0.002 0.000 0.282 243 G HA3 0.353 4.312 3.960 -0.002 0.000 0.282 243 G C 1.096 175.975 174.900 -0.034 0.000 1.350 243 G CA -0.009 45.081 45.100 -0.016 0.000 1.039 243 G HN 0.460 nan 8.290 nan 0.000 0.509 244 A N -1.018 121.785 122.820 -0.028 0.000 1.902 244 A HA -0.036 4.283 4.320 -0.002 0.000 0.217 244 A C 2.167 179.730 177.584 -0.035 0.000 1.181 244 A CA 1.964 53.980 52.037 -0.034 0.000 0.623 244 A CB -0.384 18.601 19.000 -0.024 0.000 0.818 244 A HN 0.544 nan 8.150 nan 0.000 0.443 245 E N -0.579 119.608 120.200 -0.021 0.000 2.072 245 E HA -0.146 4.203 4.350 -0.002 0.000 0.191 245 E C 2.005 178.593 176.600 -0.020 0.000 0.985 245 E CA 1.198 57.590 56.400 -0.014 0.000 0.801 245 E CB -0.503 29.197 29.700 0.000 0.000 0.750 245 E HN 0.538 nan 8.360 nan 0.000 0.452 246 L N 0.866 122.076 121.223 -0.023 0.000 2.141 246 L HA -0.071 4.268 4.340 -0.002 0.000 0.209 246 L C 2.212 179.025 176.870 -0.095 0.000 1.094 246 L CA 1.128 55.949 54.840 -0.031 0.000 0.763 246 L CB -0.426 41.630 42.059 -0.006 0.000 0.908 246 L HN 0.040 nan 8.230 nan 0.000 0.437 247 L N -0.505 120.646 121.223 -0.120 0.000 2.042 247 L HA -0.282 4.057 4.340 -0.002 0.000 0.210 247 L C 2.590 179.383 176.870 -0.128 0.000 1.076 247 L CA 1.645 56.385 54.840 -0.166 0.000 0.749 247 L CB -0.633 41.343 42.059 -0.139 0.000 0.893 247 L HN 0.258 nan 8.230 nan 0.000 0.432 248 K N 0.125 120.478 120.400 -0.078 0.000 2.152 248 K HA -0.188 4.132 4.320 -0.002 0.000 0.206 248 K C 1.979 178.553 176.600 -0.043 0.000 1.048 248 K CA 1.317 57.572 56.287 -0.053 0.000 0.933 248 K CB -0.016 32.465 32.500 -0.032 0.000 0.721 248 K HN 0.331 nan 8.250 nan 0.000 0.447 249 K N 0.306 120.682 120.400 -0.040 0.000 2.365 249 K HA 0.049 4.369 4.320 -0.002 0.000 0.197 249 K C 0.415 177.004 176.600 -0.020 0.000 1.042 249 K CA 0.316 56.597 56.287 -0.010 0.000 0.987 249 K CB 0.183 32.693 32.500 0.016 0.000 0.779 249 K HN 0.086 nan 8.250 nan 0.000 0.484 250 I N 2.678 123.193 120.570 -0.092 0.000 2.389 250 I HA -0.085 4.084 4.170 -0.002 0.000 0.295 250 I C 1.349 177.411 176.117 -0.092 0.000 1.117 250 I CA -0.112 61.104 61.300 -0.140 0.000 1.317 250 I CB 0.860 38.623 38.000 -0.395 0.000 1.431 250 I HN 0.121 nan 8.210 nan 0.000 0.521 251 S N 2.203 117.882 115.700 -0.035 0.000 2.489 251 S HA -0.053 4.416 4.470 -0.002 0.000 0.228 251 S C 1.163 175.747 174.600 -0.026 0.000 0.995 251 S CA -0.143 58.046 58.200 -0.019 0.000 0.934 251 S CB 0.020 63.228 63.200 0.014 0.000 0.771 251 S HN 0.566 nan 8.310 nan 0.000 0.522 252 S N 1.782 117.464 115.700 -0.031 0.000 2.423 252 S HA 0.164 4.633 4.470 -0.002 0.000 0.302 252 S C 0.931 175.511 174.600 -0.034 0.000 1.143 252 S CA -0.524 57.667 58.200 -0.014 0.000 1.080 252 S CB 0.281 63.502 63.200 0.034 0.000 1.081 252 S HN 0.559 nan 8.310 nan 0.000 0.522 253 E N 3.567 123.753 120.200 -0.023 0.000 2.204 253 E HA -0.121 4.228 4.350 -0.002 0.000 0.195 253 E C 1.749 178.339 176.600 -0.017 0.000 0.990 253 E CA 1.013 57.397 56.400 -0.027 0.000 0.821 253 E CB -0.094 29.597 29.700 -0.016 0.000 0.750 253 E HN 0.717 nan 8.360 nan 0.000 0.477 254 S N -0.544 115.157 115.700 0.001 0.000 2.355 254 S HA -0.099 4.370 4.470 -0.002 0.000 0.222 254 S C 1.916 176.542 174.600 0.044 0.000 1.031 254 S CA 1.059 59.271 58.200 0.020 0.000 0.993 254 S CB -0.143 63.069 63.200 0.020 0.000 0.859 254 S HN 0.449 nan 8.310 nan 0.000 0.453 255 A N 1.626 124.470 122.820 0.039 0.000 1.873 255 A HA -0.064 4.256 4.320 -0.002 0.000 0.215 255 A C 2.159 179.697 177.584 -0.077 0.000 1.186 255 A CA 1.400 53.472 52.037 0.058 0.000 0.616 255 A CB -0.661 18.398 19.000 0.098 0.000 0.823 255 A HN 0.505 nan 8.150 nan 0.000 0.442 256 R N -0.117 120.285 120.500 -0.163 0.000 2.091 256 R HA -0.180 4.159 4.340 -0.002 0.000 0.238 256 R C 2.206 178.433 176.300 -0.122 0.000 1.136 256 R CA 1.682 57.657 56.100 -0.208 0.000 0.959 256 R CB -0.398 29.803 30.300 -0.166 0.000 0.856 256 R HN 0.707 nan 8.270 nan 0.000 0.437 257 N N -0.086 118.585 118.700 -0.048 0.000 2.223 257 N HA -0.226 4.513 4.740 -0.002 0.000 0.185 257 N C 1.725 177.247 175.510 0.021 0.000 1.016 257 N CA 1.218 54.259 53.050 -0.015 0.000 0.863 257 N CB -0.144 38.348 38.487 0.009 0.000 0.983 257 N HN 0.285 nan 8.380 nan 0.000 0.429 258 Y N 1.581 121.855 120.300 -0.043 0.000 2.184 258 Y HA 0.013 4.562 4.550 -0.001 0.000 0.290 258 Y C 2.293 178.180 175.900 -0.021 0.000 1.129 258 Y CA 1.142 59.232 58.100 -0.016 0.000 1.144 258 Y CB -0.498 37.971 38.460 0.015 0.000 0.995 258 Y HN -0.026 nan 8.280 nan 0.000 0.513 259 I N 0.609 121.015 120.570 -0.274 0.000 2.194 259 I HA -0.396 3.773 4.170 -0.002 0.000 0.246 259 I C 2.212 178.149 176.117 -0.300 0.000 1.093 259 I CA 1.901 62.998 61.300 -0.338 0.000 1.355 259 I CB -0.539 37.301 38.000 -0.267 0.000 1.046 259 I HN 0.317 nan 8.210 nan 0.000 0.413 260 Q N 0.133 119.803 119.800 -0.217 0.000 2.437 260 Q HA -0.133 4.206 4.340 -0.002 0.000 0.210 260 Q C 2.178 178.088 176.000 -0.149 0.000 0.972 260 Q CA 1.450 57.160 55.803 -0.155 0.000 0.903 260 Q CB -0.165 28.507 28.738 -0.111 0.000 0.967 260 Q HN 0.640 nan 8.270 nan 0.000 0.486 261 S N -0.296 115.280 115.700 -0.208 0.000 2.496 261 S HA 0.047 4.516 4.470 -0.002 0.000 0.224 261 S C 0.747 175.244 174.600 -0.173 0.000 0.996 261 S CA -0.156 57.947 58.200 -0.162 0.000 0.927 261 S CB -0.095 63.030 63.200 -0.124 0.000 0.774 261 S HN 0.168 nan 8.310 nan 0.000 0.524 262 L N 2.607 123.687 121.223 -0.239 0.000 2.349 262 L HA 0.308 4.647 4.340 -0.002 0.000 0.275 262 L C 0.281 177.094 176.870 -0.095 0.000 1.115 262 L CA -0.567 54.171 54.840 -0.170 0.000 0.820 262 L CB 0.455 42.395 42.059 -0.197 0.000 1.135 262 L HN 0.003 nan 8.230 nan 0.000 0.445 263 T N 2.577 117.097 114.554 -0.056 0.000 2.908 263 T HA 0.008 4.357 4.350 -0.002 0.000 0.301 263 T C 0.230 174.913 174.700 -0.028 0.000 1.019 263 T CA -0.171 61.909 62.100 -0.033 0.000 1.152 263 T CB 0.160 69.018 68.868 -0.017 0.000 0.966 263 T HN 0.492 nan 8.240 nan 0.000 0.540 264 Q N 2.667 122.453 119.800 -0.023 0.000 2.330 264 Q HA 0.268 4.607 4.340 -0.002 0.000 0.279 264 Q C -0.156 175.845 176.000 0.001 0.000 1.024 264 Q CA 0.473 56.268 55.803 -0.013 0.000 0.900 264 Q CB 0.404 29.134 28.738 -0.013 0.000 1.221 264 Q HN 0.569 nan 8.270 nan 0.000 0.396 265 M N 3.910 123.518 119.600 0.013 0.000 2.464 265 M HA 0.495 4.974 4.480 -0.002 0.000 0.308 265 M C -2.400 173.923 176.300 0.039 0.000 1.127 265 M CA -2.194 53.122 55.300 0.027 0.000 0.913 265 M CB 2.110 34.731 32.600 0.035 0.000 1.689 265 M HN 0.401 nan 8.290 nan 0.000 0.445 266 P HA 0.207 nan 4.420 nan 0.000 0.278 266 P C -1.251 176.098 177.300 0.081 0.000 1.258 266 P CA -0.607 62.525 63.100 0.053 0.000 0.811 266 P CB 0.801 32.526 31.700 0.042 0.000 1.063 267 K N 1.802 122.260 120.400 0.097 0.000 2.451 267 K HA 0.096 4.415 4.320 -0.002 0.000 0.280 267 K C 0.332 177.027 176.600 0.158 0.000 1.020 267 K CA 0.055 56.432 56.287 0.150 0.000 1.008 267 K CB -0.036 32.537 32.500 0.123 0.000 0.917 267 K HN 0.412 nan 8.250 nan 0.000 0.478 268 M N 2.855 122.584 119.600 0.215 0.000 2.226 268 M HA -0.005 4.474 4.480 -0.002 0.000 0.324 268 M C 0.732 177.197 176.300 0.275 0.000 1.112 268 M CA -0.175 55.233 55.300 0.179 0.000 1.176 268 M CB 0.319 32.977 32.600 0.096 0.000 1.430 268 M HN 0.581 nan 8.290 nan 0.000 0.462 269 N N 1.300 120.107 118.700 0.178 0.000 2.431 269 N HA 0.050 4.789 4.740 -0.002 0.000 0.265 269 N C -0.108 175.569 175.510 0.278 0.000 1.184 269 N CA 0.463 53.629 53.050 0.194 0.000 0.943 269 N CB 0.357 38.902 38.487 0.096 0.000 1.080 269 N HN 0.545 nan 8.380 nan 0.000 0.477 270 F N 1.851 121.825 119.950 0.041 0.000 2.456 270 F HA -0.029 4.497 4.527 -0.002 0.000 0.298 270 F C 2.221 178.093 175.800 0.120 0.000 1.104 270 F CA 0.310 58.370 58.000 0.100 0.000 1.435 270 F CB 0.286 39.416 39.000 0.217 0.000 1.078 270 F HN 0.634 nan 8.300 nan 0.000 0.546 271 A N 0.230 123.199 122.820 0.248 0.000 2.067 271 A HA -0.182 4.137 4.320 -0.002 0.000 0.219 271 A C 1.635 179.261 177.584 0.070 0.000 1.158 271 A CA 1.641 53.766 52.037 0.147 0.000 0.661 271 A CB -0.785 18.275 19.000 0.100 0.000 0.801 271 A HN 0.448 nan 8.150 nan 0.000 0.452 272 N N -1.028 117.692 118.700 0.033 0.000 2.424 272 N HA 0.054 4.793 4.740 -0.002 0.000 0.178 272 N C 1.170 176.604 175.510 -0.127 0.000 1.060 272 N CA 0.591 53.624 53.050 -0.030 0.000 0.901 272 N CB 0.353 38.829 38.487 -0.017 0.000 0.979 272 N HN 0.268 nan 8.380 nan 0.000 0.451 273 V N -0.191 119.577 119.914 -0.244 0.000 2.575 273 V HA 0.045 4.164 4.120 -0.002 0.000 0.242 273 V C 0.153 175.849 176.094 -0.662 0.000 1.045 273 V CA 1.012 62.976 62.300 -0.560 0.000 1.065 273 V CB -0.123 31.149 31.823 -0.918 0.000 0.717 273 V HN 0.154 nan 8.190 nan 0.000 0.467 274 F N 0.806 120.695 119.950 -0.101 0.000 2.611 274 F HA 0.474 5.000 4.527 -0.002 0.000 0.321 274 F C 0.342 176.114 175.800 -0.048 0.000 1.208 274 F CA -0.453 57.495 58.000 -0.087 0.000 1.249 274 F CB -0.385 38.560 39.000 -0.092 0.000 1.514 274 F HN -0.023 nan 8.300 nan 0.000 0.561 275 I N 1.448 122.046 120.570 0.046 0.000 2.683 275 I HA 0.136 4.305 4.170 -0.002 0.000 0.286 275 I C 1.412 177.558 176.117 0.048 0.000 1.175 275 I CA 0.805 62.125 61.300 0.034 0.000 1.429 275 I CB 0.077 38.075 38.000 -0.004 0.000 1.371 275 I HN 0.733 nan 8.210 nan 0.000 0.569 276 G N 4.093 112.920 108.800 0.045 0.000 2.179 276 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.260 276 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.260 276 G C 0.374 175.300 174.900 0.044 0.000 0.977 276 G CA -0.026 45.098 45.100 0.039 0.000 0.641 276 G HN 1.014 nan 8.290 nan 0.000 0.533 277 A N -0.008 122.846 122.820 0.057 0.000 2.371 277 A HA 0.576 4.895 4.320 -0.002 0.000 0.257 277 A C 0.774 178.370 177.584 0.019 0.000 1.089 277 A CA 0.274 52.332 52.037 0.035 0.000 0.794 277 A CB 0.265 19.277 19.000 0.021 0.000 1.029 277 A HN 0.776 nan 8.150 nan 0.000 0.488 278 N N 1.825 120.536 118.700 0.019 0.000 2.236 278 N HA -0.038 4.701 4.740 -0.002 0.000 0.274 278 N C -1.785 173.709 175.510 -0.027 0.000 1.339 278 N CA -0.910 52.157 53.050 0.029 0.000 0.845 278 N CB 0.682 39.238 38.487 0.115 0.000 1.091 278 N HN 0.220 nan 8.380 nan 0.000 0.489 279 P HA -0.061 nan 4.420 nan 0.000 0.222 279 P C 1.475 178.762 177.300 -0.023 0.000 1.147 279 P CA 0.807 63.906 63.100 -0.001 0.000 0.790 279 P CB 0.287 31.999 31.700 0.019 0.000 0.780 280 L N -1.051 120.167 121.223 -0.008 0.000 2.093 280 L HA -0.142 4.197 4.340 -0.002 0.000 0.208 280 L C 2.425 179.143 176.870 -0.253 0.000 1.085 280 L CA 1.479 56.335 54.840 0.026 0.000 0.755 280 L CB -1.076 41.085 42.059 0.170 0.000 0.904 280 L HN -0.018 nan 8.230 nan 0.000 0.435 281 A N -0.360 122.113 122.820 -0.579 0.000 1.930 281 A HA -0.114 4.205 4.320 -0.002 0.000 0.217 281 A C 2.308 179.580 177.584 -0.520 0.000 1.175 281 A CA 1.455 52.904 52.037 -0.981 0.000 0.627 281 A CB -0.642 17.837 19.000 -0.868 0.000 0.815 281 A HN 0.192 nan 8.150 nan 0.000 0.443 282 V N 0.468 120.220 119.914 -0.270 0.000 2.358 282 V HA -0.256 3.863 4.120 -0.002 0.000 0.246 282 V C 2.326 178.376 176.094 -0.073 0.000 1.047 282 V CA 2.428 64.669 62.300 -0.099 0.000 1.035 282 V CB -0.845 31.012 31.823 0.058 0.000 0.658 282 V HN 0.715 nan 8.190 nan 0.000 0.452 283 D N -0.008 120.344 120.400 -0.081 0.000 2.104 283 D HA -0.215 4.424 4.640 -0.002 0.000 0.194 283 D C 1.967 178.199 176.300 -0.114 0.000 0.994 283 D CA 1.531 55.511 54.000 -0.034 0.000 0.830 283 D CB -0.154 40.702 40.800 0.093 0.000 0.959 283 D HN 0.295 nan 8.370 nan 0.000 0.452 284 L N -0.014 121.015 121.223 -0.324 0.000 2.093 284 L HA 0.003 4.342 4.340 -0.002 0.000 0.208 284 L C 2.085 178.799 176.870 -0.259 0.000 1.085 284 L CA 1.317 55.861 54.840 -0.494 0.000 0.755 284 L CB -0.432 41.127 42.059 -0.833 0.000 0.904 284 L HN 0.181 nan 8.230 nan 0.000 0.435 285 L N -0.584 120.499 121.223 -0.233 0.000 2.083 285 L HA -0.216 4.123 4.340 -0.002 0.000 0.209 285 L C 2.511 179.409 176.870 0.047 0.000 1.083 285 L CA 1.487 56.262 54.840 -0.109 0.000 0.752 285 L CB -0.564 41.377 42.059 -0.198 0.000 0.899 285 L HN 0.362 nan 8.230 nan 0.000 0.433 286 E N -0.168 119.985 120.200 -0.079 0.000 2.106 286 E HA -0.229 4.120 4.350 -0.002 0.000 0.192 286 E C 2.061 178.570 176.600 -0.152 0.000 0.984 286 E CA 0.939 57.130 56.400 -0.348 0.000 0.806 286 E CB 0.029 29.425 29.700 -0.506 0.000 0.750 286 E HN 0.275 nan 8.360 nan 0.000 0.458 287 K N 0.139 120.490 120.400 -0.082 0.000 2.288 287 K HA 0.025 4.344 4.320 -0.002 0.000 0.201 287 K C 1.840 178.456 176.600 0.026 0.000 1.048 287 K CA 0.886 57.164 56.287 -0.015 0.000 0.956 287 K CB 0.139 32.640 32.500 0.002 0.000 0.746 287 K HN 0.095 nan 8.250 nan 0.000 0.461 288 M N -0.669 118.936 119.600 0.008 0.000 2.357 288 M HA 0.067 4.546 4.480 -0.002 0.000 0.266 288 M C 0.329 176.668 176.300 0.064 0.000 1.095 288 M CA 0.849 56.170 55.300 0.034 0.000 1.156 288 M CB 0.322 32.908 32.600 -0.023 0.000 1.365 288 M HN -0.066 nan 8.290 nan 0.000 0.447 289 L N 1.394 122.635 121.223 0.030 0.000 2.990 289 L HA 0.237 4.576 4.340 -0.002 0.000 0.231 289 L C -0.692 176.363 176.870 0.309 0.000 1.341 289 L CA -0.618 54.206 54.840 -0.027 0.000 1.208 289 L CB -0.181 41.825 42.059 -0.089 0.000 1.571 289 L HN -0.080 nan 8.230 nan 0.000 0.453 290 V N 0.806 120.938 119.914 0.363 0.000 2.439 290 V HA 0.058 4.177 4.120 -0.002 0.000 0.282 290 V C 1.121 177.471 176.094 0.428 0.000 1.039 290 V CA -0.438 62.056 62.300 0.324 0.000 0.913 290 V CB 2.208 34.144 31.823 0.190 0.000 0.983 290 V HN 0.375 nan 8.190 nan 0.000 0.460 291 L N 3.041 124.474 121.223 0.349 0.000 2.042 291 L HA -0.037 4.302 4.340 -0.002 0.000 0.210 291 L C 1.326 178.303 176.870 0.178 0.000 1.076 291 L CA 1.736 56.720 54.840 0.240 0.000 0.749 291 L CB -0.315 41.874 42.059 0.216 0.000 0.893 291 L HN 0.766 nan 8.230 nan 0.000 0.432 292 D N -1.138 119.362 120.400 0.168 0.000 2.344 292 D HA -0.001 4.638 4.640 -0.002 0.000 0.253 292 D C 1.432 177.815 176.300 0.138 0.000 1.255 292 D CA 0.711 54.793 54.000 0.138 0.000 0.894 292 D CB 1.104 41.966 40.800 0.103 0.000 1.067 292 D HN 0.374 nan 8.370 nan 0.000 0.492 293 S N 2.748 118.528 115.700 0.132 0.000 2.440 293 S HA -0.201 4.268 4.470 -0.002 0.000 0.238 293 S C 1.205 175.873 174.600 0.113 0.000 1.010 293 S CA 0.748 59.026 58.200 0.129 0.000 0.972 293 S CB 0.085 63.355 63.200 0.116 0.000 0.774 293 S HN 0.398 nan 8.310 nan 0.000 0.501 294 D N 1.678 122.136 120.400 0.097 0.000 2.264 294 D HA 0.061 4.700 4.640 -0.002 0.000 0.208 294 D C 1.427 177.773 176.300 0.078 0.000 0.966 294 D CA 0.939 54.986 54.000 0.078 0.000 0.864 294 D CB -0.044 40.795 40.800 0.065 0.000 0.933 294 D HN 0.582 nan 8.370 nan 0.000 0.499 295 K N -0.254 120.200 120.400 0.090 0.000 2.413 295 K HA 0.202 4.521 4.320 -0.002 0.000 0.204 295 K C 0.402 177.061 176.600 0.099 0.000 1.041 295 K CA -0.306 56.032 56.287 0.085 0.000 1.082 295 K CB 1.305 33.851 32.500 0.077 0.000 0.871 295 K HN -0.097 nan 8.250 nan 0.000 0.535 296 R N 1.197 121.770 120.500 0.121 0.000 2.641 296 R HA 0.225 4.564 4.340 -0.002 0.000 0.269 296 R C 0.166 176.533 176.300 0.111 0.000 1.074 296 R CA -0.262 55.920 56.100 0.136 0.000 1.133 296 R CB 0.684 31.091 30.300 0.178 0.000 1.029 296 R HN 0.093 nan 8.270 nan 0.000 0.488 297 I N 1.748 122.381 120.570 0.106 0.000 2.692 297 I HA -0.033 4.136 4.170 -0.002 0.000 0.284 297 I C 0.667 176.852 176.117 0.113 0.000 1.159 297 I CA 0.374 61.735 61.300 0.101 0.000 1.423 297 I CB 0.871 38.927 38.000 0.093 0.000 1.380 297 I HN 0.731 nan 8.210 nan 0.000 0.580 298 T N 3.575 118.195 114.554 0.110 0.000 2.881 298 T HA 0.464 4.813 4.350 -0.002 0.000 0.278 298 T C 1.011 175.785 174.700 0.124 0.000 0.982 298 T CA -0.172 62.004 62.100 0.127 0.000 0.989 298 T CB 1.627 70.563 68.868 0.112 0.000 1.058 298 T HN 0.681 nan 8.240 nan 0.000 0.529 299 A N 0.902 123.806 122.820 0.141 0.000 1.902 299 A HA 0.218 4.537 4.320 -0.002 0.000 0.217 299 A C 2.667 180.282 177.584 0.052 0.000 1.181 299 A CA 1.778 53.857 52.037 0.069 0.000 0.623 299 A CB -1.610 17.400 19.000 0.017 0.000 0.818 299 A HN 1.275 nan 8.150 nan 0.000 0.443 300 A N -0.598 122.268 122.820 0.077 0.000 1.917 300 A HA -0.279 4.040 4.320 -0.002 0.000 0.219 300 A C 2.137 179.769 177.584 0.080 0.000 1.182 300 A CA 1.982 54.065 52.037 0.077 0.000 0.633 300 A CB -0.610 18.442 19.000 0.087 0.000 0.819 300 A HN 0.672 nan 8.150 nan 0.000 0.448 301 Q N -0.916 118.937 119.800 0.089 0.000 2.049 301 Q HA 0.044 4.383 4.340 -0.002 0.000 0.198 301 Q C 2.451 178.527 176.000 0.127 0.000 0.971 301 Q CA 1.232 57.094 55.803 0.098 0.000 0.833 301 Q CB -0.392 28.407 28.738 0.101 0.000 0.896 301 Q HN 0.662 nan 8.270 nan 0.000 0.434 302 A N 0.955 123.861 122.820 0.142 0.000 1.940 302 A HA -0.185 4.134 4.320 -0.002 0.000 0.219 302 A C 2.049 179.818 177.584 0.308 0.000 1.176 302 A CA 1.187 53.356 52.037 0.221 0.000 0.631 302 A CB -0.742 18.366 19.000 0.179 0.000 0.814 302 A HN 0.314 nan 8.150 nan 0.000 0.446 303 L N -1.113 120.180 121.223 0.117 0.000 2.131 303 L HA -0.169 4.170 4.340 -0.002 0.000 0.210 303 L C 2.808 179.584 176.870 -0.157 0.000 1.092 303 L CA 0.966 55.830 54.840 0.041 0.000 0.759 303 L CB -0.380 41.680 42.059 0.002 0.000 0.903 303 L HN 0.443 nan 8.230 nan 0.000 0.435 304 A N -2.143 120.564 122.820 -0.188 0.000 2.238 304 A HA -0.087 4.232 4.320 -0.002 0.000 0.208 304 A C 1.006 178.586 177.584 -0.007 0.000 1.177 304 A CA 0.003 51.860 52.037 -0.300 0.000 0.804 304 A CB -0.715 18.236 19.000 -0.082 0.000 0.823 304 A HN 0.329 nan 8.150 nan 0.000 0.482 305 H N -0.113 119.010 119.070 0.088 0.000 2.815 305 H HA 0.267 4.822 4.556 -0.002 0.000 0.350 305 H C 1.504 176.893 175.328 0.102 0.000 1.080 305 H CA 0.446 56.563 56.048 0.115 0.000 1.433 305 H CB 1.109 30.965 29.762 0.157 0.000 1.432 305 H HN 0.177 nan 8.280 nan 0.000 0.592 306 A N 5.116 127.773 122.820 -0.272 0.000 1.986 306 A HA -0.275 4.044 4.320 -0.002 0.000 0.220 306 A C 2.007 179.646 177.584 0.091 0.000 1.171 306 A CA 1.500 53.487 52.037 -0.083 0.000 0.640 306 A CB -0.933 17.964 19.000 -0.172 0.000 0.811 306 A HN 0.856 nan 8.150 nan 0.000 0.451 307 Y N -0.535 119.811 120.300 0.077 0.000 2.256 307 Y HA -0.181 4.368 4.550 -0.002 0.000 0.288 307 Y C 1.125 176.863 175.900 -0.270 0.000 1.155 307 Y CA 1.298 59.301 58.100 -0.161 0.000 1.203 307 Y CB -0.396 37.819 38.460 -0.408 0.000 0.980 307 Y HN 0.345 nan 8.280 nan 0.000 0.530 308 F N -1.231 118.826 119.950 0.177 0.000 2.639 308 F HA 0.343 4.870 4.527 -0.001 0.000 0.300 308 F C 1.981 177.834 175.800 0.087 0.000 1.109 308 F CA 0.112 58.185 58.000 0.122 0.000 1.335 308 F CB -0.383 38.800 39.000 0.305 0.000 1.014 308 F HN 0.025 nan 8.300 nan 0.000 0.537 309 A N 0.143 123.050 122.820 0.146 0.000 1.997 309 A HA -0.291 4.028 4.320 -0.002 0.000 0.221 309 A C 2.274 179.852 177.584 -0.010 0.000 1.172 309 A CA 1.920 54.011 52.037 0.091 0.000 0.645 309 A CB -0.506 18.511 19.000 0.028 0.000 0.813 309 A HN 0.497 nan 8.150 nan 0.000 0.454 310 Q N -2.360 117.357 119.800 -0.138 0.000 2.187 310 Q HA -0.121 4.218 4.340 -0.002 0.000 0.199 310 Q C 1.372 177.034 176.000 -0.563 0.000 0.957 310 Q CA 1.478 57.043 55.803 -0.398 0.000 0.857 310 Q CB 0.001 28.372 28.738 -0.613 0.000 0.929 310 Q HN 0.879 nan 8.270 nan 0.000 0.453 311 Y N -2.020 118.174 120.300 -0.176 0.000 2.535 311 Y HA 0.066 4.616 4.550 -0.001 0.000 0.266 311 Y C 0.611 176.255 175.900 -0.427 0.000 1.088 311 Y CA -0.322 57.512 58.100 -0.443 0.000 1.285 311 Y CB 0.201 38.136 38.460 -0.876 0.000 1.166 311 Y HN 0.125 nan 8.280 nan 0.000 0.525 312 H N 1.699 120.714 119.070 -0.092 0.000 3.004 312 H HA 0.180 4.735 4.556 -0.002 0.000 0.316 312 H C -1.032 174.370 175.328 0.123 0.000 1.014 312 H CA 0.043 56.186 56.048 0.159 0.000 1.454 312 H CB 0.335 30.255 29.762 0.262 0.000 1.472 312 H HN 0.079 nan 8.280 nan 0.000 0.571 313 D N 6.708 126.947 120.400 -0.268 0.000 2.323 313 D HA 0.157 4.796 4.640 -0.002 0.000 0.242 313 D C -2.205 173.954 176.300 -0.234 0.000 1.347 313 D CA -1.927 51.912 54.000 -0.268 0.000 0.988 313 D CB 1.422 42.191 40.800 -0.053 0.000 1.314 313 D HN 0.347 nan 8.370 nan 0.000 0.564 314 P HA -0.059 nan 4.420 nan 0.000 0.225 314 P C 0.348 177.658 177.300 0.016 0.000 1.148 314 P CA 0.683 63.747 63.100 -0.060 0.000 0.779 314 P CB 0.609 32.310 31.700 0.001 0.000 0.780 315 D N -0.709 119.685 120.400 -0.010 0.000 2.323 315 D HA -0.052 4.587 4.640 -0.002 0.000 0.209 315 D C 0.770 177.091 176.300 0.035 0.000 0.973 315 D CA 0.993 55.004 54.000 0.018 0.000 0.874 315 D CB -0.337 40.466 40.800 0.005 0.000 0.930 315 D HN 0.101 nan 8.370 nan 0.000 0.521 316 D N 0.337 120.764 120.400 0.045 0.000 2.788 316 D HA 0.095 4.734 4.640 -0.002 0.000 0.289 316 D C -0.696 175.669 176.300 0.109 0.000 1.340 316 D CA -0.077 53.962 54.000 0.065 0.000 0.831 316 D CB -0.039 40.797 40.800 0.061 0.000 1.103 316 D HN 0.011 nan 8.370 nan 0.000 0.476 317 E N 1.348 121.622 120.200 0.122 0.000 3.651 317 E HA 0.207 4.556 4.350 -0.002 0.000 0.220 317 E C -2.353 174.352 176.600 0.175 0.000 1.222 317 E CA -1.461 55.034 56.400 0.158 0.000 1.114 317 E CB 1.413 31.216 29.700 0.173 0.000 1.278 317 E HN 0.212 nan 8.360 nan 0.000 0.412 318 P HA 0.023 nan 4.420 nan 0.000 0.272 318 P C 0.205 177.694 177.300 0.315 0.000 1.230 318 P CA -0.280 62.953 63.100 0.222 0.000 0.788 318 P CB 1.030 32.852 31.700 0.203 0.000 0.949 319 V N -1.444 118.606 119.914 0.227 0.000 3.234 319 V HA 0.831 4.950 4.120 -0.002 0.000 0.317 319 V C 0.154 176.292 176.094 0.075 0.000 1.081 319 V CA -1.134 61.247 62.300 0.136 0.000 1.037 319 V CB 0.499 32.355 31.823 0.055 0.000 1.148 319 V HN 0.725 nan 8.190 nan 0.000 0.453 320 A N 0.420 123.055 122.820 -0.309 0.000 2.279 320 A HA 0.564 4.883 4.320 -0.002 0.000 0.303 320 A C -0.093 177.455 177.584 -0.060 0.000 1.108 320 A CA -0.600 51.178 52.037 -0.431 0.000 0.830 320 A CB 0.087 18.549 19.000 -0.897 0.000 1.106 320 A HN 0.949 nan 8.150 nan 0.000 0.493 321 D N 1.157 121.571 120.400 0.023 0.000 2.378 321 D HA 0.273 4.912 4.640 -0.002 0.000 0.238 321 D C -2.267 174.190 176.300 0.262 0.000 1.180 321 D CA -0.580 53.501 54.000 0.135 0.000 0.895 321 D CB -0.050 40.835 40.800 0.142 0.000 1.192 321 D HN 0.188 nan 8.370 nan 0.000 0.438 322 P HA -0.102 nan 4.420 nan 0.000 0.259 322 P C -0.736 176.658 177.300 0.155 0.000 1.163 322 P CA 0.506 63.690 63.100 0.140 0.000 0.760 322 P CB -0.060 31.694 31.700 0.089 0.000 0.762 323 Y N 3.547 123.761 120.300 -0.143 0.000 2.356 323 Y HA 0.222 4.771 4.550 -0.002 0.000 0.334 323 Y C 0.050 175.848 175.900 -0.170 0.000 0.958 323 Y CA -1.023 56.840 58.100 -0.395 0.000 1.196 323 Y CB 0.606 38.721 38.460 -0.575 0.000 1.137 323 Y HN 0.274 nan 8.280 nan 0.000 0.485 324 D N 6.269 126.379 120.400 -0.483 0.000 2.374 324 D HA 0.019 4.658 4.640 -0.002 0.000 0.240 324 D C -0.197 175.780 176.300 -0.538 0.000 1.229 324 D CA 0.078 53.857 54.000 -0.368 0.000 0.895 324 D CB 0.727 41.433 40.800 -0.156 0.000 1.046 324 D HN 0.841 nan 8.370 nan 0.000 0.498 325 Q N 1.641 121.150 119.800 -0.484 0.000 2.241 325 Q HA 0.098 4.437 4.340 -0.002 0.000 0.296 325 Q C 0.861 176.620 176.000 -0.402 0.000 0.889 325 Q CA -0.406 55.105 55.803 -0.487 0.000 1.089 325 Q CB 0.201 28.685 28.738 -0.422 0.000 1.195 325 Q HN 0.283 nan 8.270 nan 0.000 0.451 326 S N 0.371 115.968 115.700 -0.171 0.000 2.474 326 S HA -0.159 4.310 4.470 -0.002 0.000 0.235 326 S C 1.581 176.176 174.600 -0.008 0.000 0.997 326 S CA 0.472 58.619 58.200 -0.089 0.000 0.949 326 S CB -0.823 62.363 63.200 -0.024 0.000 0.766 326 S HN 0.636 nan 8.310 nan 0.000 0.517 327 F N 2.056 122.062 119.950 0.095 0.000 2.333 327 F HA 0.172 4.698 4.527 -0.002 0.000 0.300 327 F C 1.995 177.966 175.800 0.286 0.000 1.083 327 F CA 0.833 58.983 58.000 0.248 0.000 1.395 327 F CB -0.650 38.620 39.000 0.451 0.000 1.056 327 F HN 0.073 nan 8.300 nan 0.000 0.529 328 E N 0.881 120.710 120.200 -0.618 0.000 2.153 328 E HA -0.128 4.221 4.350 -0.002 0.000 0.194 328 E C 2.105 178.659 176.600 -0.076 0.000 0.988 328 E CA 1.331 57.485 56.400 -0.411 0.000 0.811 328 E CB -0.396 28.997 29.700 -0.511 0.000 0.746 328 E HN 0.498 nan 8.360 nan 0.000 0.466 329 S N 0.160 115.835 115.700 -0.042 0.000 2.593 329 S HA 0.050 4.519 4.470 -0.002 0.000 0.217 329 S C 0.909 175.556 174.600 0.079 0.000 0.966 329 S CA -0.084 58.121 58.200 0.008 0.000 0.914 329 S CB 0.321 63.508 63.200 -0.022 0.000 0.776 329 S HN 0.079 nan 8.310 nan 0.000 0.523 330 R N 2.278 122.882 120.500 0.173 0.000 2.297 330 R HA 0.190 4.529 4.340 -0.002 0.000 0.308 330 R C -1.300 175.167 176.300 0.279 0.000 1.029 330 R CA -0.306 55.901 56.100 0.178 0.000 0.929 330 R CB 0.480 30.876 30.300 0.160 0.000 1.046 330 R HN 0.127 nan 8.270 nan 0.000 0.461 331 D N 5.617 126.104 120.400 0.145 0.000 2.317 331 D HA 0.273 4.912 4.640 -0.002 0.000 0.234 331 D C -0.306 176.003 176.300 0.015 0.000 1.112 331 D CA -0.072 54.029 54.000 0.169 0.000 0.840 331 D CB 1.489 42.351 40.800 0.104 0.000 1.078 331 D HN 0.286 nan 8.370 nan 0.000 0.486 332 L N 1.581 122.801 121.223 -0.006 0.000 2.371 332 L HA 0.444 4.783 4.340 -0.002 0.000 0.262 332 L C 0.016 176.795 176.870 -0.153 0.000 1.006 332 L CA -1.044 53.563 54.840 -0.389 0.000 0.818 332 L CB 2.086 43.375 42.059 -1.285 0.000 1.354 332 L HN 0.080 nan 8.230 nan 0.000 0.415 333 L N 1.774 122.902 121.223 -0.159 0.000 2.452 333 L HA 0.190 4.529 4.340 -0.002 0.000 0.267 333 L C 1.460 178.345 176.870 0.025 0.000 1.188 333 L CA -0.078 54.747 54.840 -0.025 0.000 0.821 333 L CB 0.562 42.592 42.059 -0.050 0.000 1.102 333 L HN 0.584 nan 8.230 nan 0.000 0.470 334 I N 0.796 121.444 120.570 0.130 0.000 2.103 334 I HA -0.398 3.771 4.170 -0.002 0.000 0.241 334 I C 1.677 177.832 176.117 0.063 0.000 1.036 334 I CA 1.937 63.341 61.300 0.173 0.000 1.300 334 I CB -0.181 37.894 38.000 0.123 0.000 1.010 334 I HN 0.806 nan 8.210 nan 0.000 0.406 335 D N 0.153 120.538 120.400 -0.026 0.000 2.218 335 D HA -0.167 4.472 4.640 -0.002 0.000 0.204 335 D C 2.068 178.291 176.300 -0.130 0.000 0.976 335 D CA 1.037 54.982 54.000 -0.092 0.000 0.853 335 D CB -0.148 40.604 40.800 -0.081 0.000 0.939 335 D HN 0.477 nan 8.370 nan 0.000 0.481 336 E N -0.524 119.575 120.200 -0.169 0.000 2.046 336 E HA -0.107 4.242 4.350 -0.002 0.000 0.190 336 E C 1.874 178.294 176.600 -0.300 0.000 0.982 336 E CA 0.583 56.817 56.400 -0.277 0.000 0.800 336 E CB -0.207 29.256 29.700 -0.395 0.000 0.756 336 E HN 0.436 nan 8.360 nan 0.000 0.449 337 W N 1.809 123.016 121.300 -0.155 0.000 2.342 337 W HA -0.161 4.498 4.660 -0.001 0.000 0.297 337 W C 2.465 178.883 176.519 -0.168 0.000 1.213 337 W CA 0.729 57.965 57.345 -0.181 0.000 1.251 337 W CB 0.056 29.494 29.460 -0.036 0.000 1.136 337 W HN 0.016 nan 8.180 nan 0.000 0.526 338 K N 0.059 120.413 120.400 -0.076 0.000 2.103 338 K HA -0.154 4.165 4.320 -0.002 0.000 0.204 338 K C 2.273 178.792 176.600 -0.136 0.000 1.052 338 K CA 1.553 57.525 56.287 -0.525 0.000 0.945 338 K CB -0.365 31.571 32.500 -0.940 0.000 0.722 338 K HN -0.011 nan 8.250 nan 0.000 0.443 339 S N 0.793 116.443 115.700 -0.083 0.000 2.368 339 S HA -0.041 4.428 4.470 -0.002 0.000 0.224 339 S C 1.973 176.610 174.600 0.062 0.000 1.029 339 S CA 0.712 58.913 58.200 0.003 0.000 0.988 339 S CB -0.230 62.938 63.200 -0.053 0.000 0.838 339 S HN 0.346 nan 8.310 nan 0.000 0.462 340 L N 0.867 122.079 121.223 -0.018 0.000 2.013 340 L HA -0.146 4.193 4.340 -0.002 0.000 0.212 340 L C 2.776 179.796 176.870 0.250 0.000 1.073 340 L CA 1.864 56.701 54.840 -0.005 0.000 0.753 340 L CB -1.312 40.516 42.059 -0.385 0.000 0.890 340 L HN 0.369 nan 8.230 nan 0.000 0.432 341 T N -1.496 113.279 114.554 0.368 0.000 2.746 341 T HA -0.267 4.082 4.350 -0.002 0.000 0.267 341 T C 1.645 176.567 174.700 0.370 0.000 1.039 341 T CA 1.467 63.892 62.100 0.541 0.000 1.142 341 T CB -0.413 68.891 68.868 0.728 0.000 0.866 341 T HN 0.332 nan 8.240 nan 0.000 0.444 342 Y N 2.051 122.402 120.300 0.085 0.000 2.114 342 Y HA -0.226 4.323 4.550 -0.001 0.000 0.284 342 Y C 2.321 178.124 175.900 -0.162 0.000 1.143 342 Y CA 1.486 59.380 58.100 -0.344 0.000 1.135 342 Y CB -0.198 38.005 38.460 -0.427 0.000 0.980 342 Y HN 0.109 nan 8.280 nan 0.000 0.499 343 D N 0.256 120.628 120.400 -0.047 0.000 2.157 343 D HA -0.225 4.414 4.640 -0.002 0.000 0.191 343 D C 1.961 178.231 176.300 -0.049 0.000 1.004 343 D CA 1.811 55.769 54.000 -0.070 0.000 0.854 343 D CB -0.323 40.495 40.800 0.031 0.000 0.936 343 D HN 0.490 nan 8.370 nan 0.000 0.446 344 E N 0.219 120.450 120.200 0.052 0.000 2.153 344 E HA -0.092 4.257 4.350 -0.002 0.000 0.194 344 E C 2.419 179.051 176.600 0.052 0.000 0.988 344 E CA 0.222 56.671 56.400 0.082 0.000 0.811 344 E CB -0.109 29.667 29.700 0.126 0.000 0.746 344 E HN 0.202 nan 8.360 nan 0.000 0.466 345 V N 2.474 122.369 119.914 -0.031 0.000 2.244 345 V HA -0.235 3.884 4.120 -0.002 0.000 0.244 345 V C 2.555 178.615 176.094 -0.057 0.000 1.042 345 V CA 1.873 64.142 62.300 -0.052 0.000 1.006 345 V CB -0.669 31.078 31.823 -0.128 0.000 0.641 345 V HN 0.327 nan 8.190 nan 0.000 0.446 346 I N 0.407 120.827 120.570 -0.250 0.000 2.493 346 I HA -0.114 4.055 4.170 -0.002 0.000 0.254 346 I C 2.210 178.299 176.117 -0.047 0.000 1.160 346 I CA 1.913 63.094 61.300 -0.197 0.000 1.445 346 I CB -0.666 37.102 38.000 -0.385 0.000 1.086 346 I HN 0.421 nan 8.210 nan 0.000 0.433 347 S N 0.372 116.065 115.700 -0.012 0.000 2.593 347 S HA 0.076 4.545 4.470 -0.002 0.000 0.217 347 S C 0.635 175.282 174.600 0.078 0.000 0.966 347 S CA -0.602 57.613 58.200 0.025 0.000 0.914 347 S CB -0.874 62.338 63.200 0.020 0.000 0.776 347 S HN 0.439 nan 8.310 nan 0.000 0.523 348 F N 3.114 123.063 119.950 -0.002 0.000 2.602 348 F HA 0.384 4.910 4.527 -0.002 0.000 0.385 348 F C -0.392 175.427 175.800 0.030 0.000 1.063 348 F CA -0.360 57.655 58.000 0.026 0.000 1.233 348 F CB 0.558 39.584 39.000 0.044 0.000 1.067 348 F HN -0.062 nan 8.300 nan 0.000 0.564 349 V N 8.706 128.132 119.914 -0.813 0.000 2.409 349 V HA 0.330 4.449 4.120 -0.002 0.000 0.291 349 V C -1.893 173.554 176.094 -1.079 0.000 1.020 349 V CA -1.745 60.150 62.300 -0.675 0.000 0.848 349 V CB 1.262 32.897 31.823 -0.313 0.000 0.990 349 V HN 0.687 nan 8.190 nan 0.000 0.430 350 P HA 0.204 nan 4.420 nan 0.000 0.268 350 P C -2.460 174.728 177.300 -0.186 0.000 1.208 350 P CA -0.807 62.079 63.100 -0.356 0.000 0.777 350 P CB -0.162 31.517 31.700 -0.034 0.000 0.875 351 P HA 0.500 nan 4.420 nan 0.000 0.272 351 P C -2.318 174.980 177.300 -0.003 0.000 1.230 351 P CA -0.539 62.558 63.100 -0.005 0.000 0.788 351 P CB -0.617 31.123 31.700 0.067 0.000 0.949 352 P HA 0.696 nan 4.420 nan 0.000 0.371 352 P C -2.238 175.062 177.300 0.000 0.000 1.257 352 P CA -0.024 63.075 63.100 -0.003 0.000 1.484 352 P CB 2.210 33.900 31.700 -0.017 0.000 2.891 353 L N 0.000 121.224 121.223 0.002 0.000 2.949 353 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 353 L CA 0.000 nan 54.840 nan 0.000 0.813 353 L CB 0.000 nan 42.059 nan 0.000 0.961 353 L HN 0.000 nan 8.230 nan 0.000 0.502