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 3cke_1_C DATA FIRST_RESID 13 DATA SEQUENCE SLEPPPSTFQ PLCHPLVEEV SKEVDGYFLQ HWNFPNEKAR KKFVAAGFSR DATA SEQUENCE VTCLYFPKAL DDRIHFACRL LTVLFLIDDL LEYMSFEEGS AYNEKLIPIS DATA SEQUENCE RGDVLPDRSI PVEYIIYDLW ESMRAHDREM ADEILEPVFL FMRAQTDRTR DATA SEQUENCE ARPMGLGGYL EYRERDVGKE LLAALMRFSM GLKLSPSELQ RVREIDANCS DATA SEQUENCE KHLSVVNDIY SYEKELYTXX XXXXXXXXLC TSVQILAQEA DVTAEAAKRV DATA SEQUENCE LFVMCREWEL RHQLLVARLS AEGLETPGLA AYVEGLEYQM SGNELWSQTT DATA SEQUENCE LRYSV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 13 S HA 0.000 nan 4.470 nan 0.000 0.327 13 S C 0.000 174.624 174.600 0.041 0.000 1.055 13 S CA 0.000 58.224 58.200 0.041 0.000 1.107 13 S CB 0.000 63.237 63.200 0.061 0.000 0.593 14 L N 2.019 123.280 121.223 0.062 0.000 2.276 14 L HA 0.631 4.971 4.340 -0.001 0.000 0.286 14 L C -0.738 176.182 176.870 0.083 0.000 1.061 14 L CA -0.187 54.693 54.840 0.066 0.000 0.807 14 L CB 0.980 43.078 42.059 0.064 0.000 1.177 14 L HN 0.698 nan 8.230 nan 0.000 0.429 15 E N 6.401 126.619 120.200 0.030 0.000 2.073 15 E HA 0.323 4.672 4.350 -0.001 0.000 0.269 15 E C -2.271 174.256 176.600 -0.122 0.000 0.917 15 E CA -1.914 54.476 56.400 -0.017 0.000 0.757 15 E CB 0.969 30.651 29.700 -0.029 0.000 1.111 15 E HN 0.502 nan 8.360 nan 0.000 0.410 16 P HA 0.031 nan 4.420 nan 0.000 0.264 16 P C -2.360 174.641 177.300 -0.499 0.000 1.193 16 P CA -0.827 61.860 63.100 -0.688 0.000 0.763 16 P CB -0.039 31.339 31.700 -0.537 0.000 0.810 17 P HA 0.200 nan 4.420 nan 0.000 0.272 17 P C -2.564 174.593 177.300 -0.238 0.000 1.230 17 P CA -1.579 61.344 63.100 -0.295 0.000 0.788 17 P CB -0.499 31.059 31.700 -0.236 0.000 0.949 18 P HA 0.024 nan 4.420 nan 0.000 0.261 18 P C -0.088 177.149 177.300 -0.106 0.000 1.173 18 P CA 0.809 63.845 63.100 -0.106 0.000 0.760 18 P CB 0.215 31.867 31.700 -0.079 0.000 0.783 19 S N 1.186 116.836 115.700 -0.083 0.000 2.548 19 S HA 0.480 4.949 4.470 -0.001 0.000 0.286 19 S C 0.777 175.350 174.600 -0.046 0.000 1.098 19 S CA -0.219 57.923 58.200 -0.098 0.000 0.930 19 S CB 0.956 64.116 63.200 -0.067 0.000 1.070 19 S HN 0.465 nan 8.310 nan 0.000 0.480 20 T N 0.938 115.455 114.554 -0.060 0.000 3.086 20 T HA 0.379 4.728 4.350 -0.001 0.000 0.250 20 T C -0.099 174.764 174.700 0.272 0.000 1.074 20 T CA -0.061 62.082 62.100 0.071 0.000 0.988 20 T CB -0.423 68.489 68.868 0.073 0.000 0.988 20 T HN 0.348 nan 8.240 nan 0.000 0.530 21 F N 2.734 122.661 119.950 -0.039 0.000 2.394 21 F HA 0.570 5.097 4.527 -0.001 0.000 0.340 21 F C 0.575 176.339 175.800 -0.061 0.000 1.105 21 F CA -1.945 56.003 58.000 -0.086 0.000 1.124 21 F CB 0.942 39.880 39.000 -0.103 0.000 1.145 21 F HN 0.176 nan 8.300 nan 0.000 0.505 22 Q N 4.141 123.989 119.800 0.080 0.000 2.337 22 Q HA 0.416 4.756 4.340 -0.001 0.000 0.270 22 Q C -2.451 173.590 176.000 0.068 0.000 1.043 22 Q CA -1.950 53.894 55.803 0.067 0.000 0.794 22 Q CB 2.460 31.235 28.738 0.061 0.000 1.281 22 Q HN 0.301 nan 8.270 nan 0.000 0.446 23 P HA 0.219 nan 4.420 nan 0.000 0.274 23 P C -1.176 176.205 177.300 0.135 0.000 1.264 23 P CA -0.377 62.781 63.100 0.096 0.000 0.795 23 P CB 0.476 32.205 31.700 0.048 0.000 1.064 24 L N -0.690 120.591 121.223 0.096 0.000 2.847 24 L HA 0.275 4.615 4.340 -0.001 0.000 0.261 24 L C -1.524 175.334 176.870 -0.021 0.000 0.926 24 L CA -0.218 54.643 54.840 0.034 0.000 1.010 24 L CB 0.902 42.968 42.059 0.012 0.000 1.538 24 L HN 0.428 nan 8.230 nan 0.000 0.465 25 C N 3.674 122.961 119.300 -0.021 0.000 2.365 25 C HA 0.475 4.934 4.460 -0.001 0.000 0.351 25 C C 0.180 175.169 174.990 -0.001 0.000 1.240 25 C CA -0.494 58.523 59.018 -0.003 0.000 2.062 25 C CB 0.379 28.123 27.740 0.006 0.000 2.387 25 C HN 0.827 nan 8.230 nan 0.000 0.537 26 H N 5.528 124.571 119.070 -0.044 0.000 2.964 26 H HA 0.122 4.677 4.556 -0.001 0.000 0.328 26 H C -1.547 173.760 175.328 -0.035 0.000 1.030 26 H CA -0.670 55.354 56.048 -0.041 0.000 1.445 26 H CB 1.160 30.912 29.762 -0.016 0.000 1.449 26 H HN 0.515 nan 8.280 nan 0.000 0.581 27 P HA -0.203 nan 4.420 nan 0.000 0.217 27 P C 1.585 178.972 177.300 0.145 0.000 1.162 27 P CA 1.439 64.553 63.100 0.024 0.000 0.901 27 P CB 0.143 31.792 31.700 -0.084 0.000 0.793 28 L N -1.269 120.147 121.223 0.322 0.000 2.633 28 L HA -0.059 4.280 4.340 -0.001 0.000 0.235 28 L C 2.342 179.244 176.870 0.054 0.000 1.163 28 L CA 0.159 55.081 54.840 0.136 0.000 0.859 28 L CB -0.849 41.253 42.059 0.071 0.000 0.973 28 L HN -0.085 nan 8.230 nan 0.000 0.451 29 V N 0.932 120.896 119.914 0.084 0.000 2.250 29 V HA -0.384 3.735 4.120 -0.001 0.000 0.253 29 V C 2.635 178.726 176.094 -0.004 0.000 1.065 29 V CA 2.653 64.966 62.300 0.023 0.000 1.039 29 V CB -0.042 31.802 31.823 0.034 0.000 0.647 29 V HN 0.606 nan 8.190 nan 0.000 0.446 30 E N -0.256 119.944 120.200 0.000 0.000 2.118 30 E HA -0.227 4.122 4.350 -0.001 0.000 0.195 30 E C 1.937 178.531 176.600 -0.011 0.000 0.992 30 E CA 2.041 58.434 56.400 -0.011 0.000 0.804 30 E CB -0.244 29.451 29.700 -0.008 0.000 0.741 30 E HN 0.789 nan 8.360 nan 0.000 0.458 31 E N -0.750 119.445 120.200 -0.009 0.000 2.033 31 E HA -0.040 4.309 4.350 -0.001 0.000 0.189 31 E C 2.122 178.713 176.600 -0.015 0.000 0.979 31 E CA 1.189 57.581 56.400 -0.013 0.000 0.802 31 E CB -0.299 29.389 29.700 -0.019 0.000 0.763 31 E HN 0.099 nan 8.360 nan 0.000 0.449 32 V N 0.994 120.891 119.914 -0.029 0.000 2.688 32 V HA -0.265 3.855 4.120 -0.001 0.000 0.256 32 V C 2.272 178.371 176.094 0.008 0.000 1.084 32 V CA 1.812 64.098 62.300 -0.023 0.000 1.103 32 V CB -0.625 31.162 31.823 -0.059 0.000 0.688 32 V HN 0.242 nan 8.190 nan 0.000 0.480 33 S N -0.113 115.583 115.700 -0.007 0.000 2.335 33 S HA -0.213 4.257 4.470 -0.001 0.000 0.216 33 S C 2.104 176.716 174.600 0.019 0.000 1.032 33 S CA 1.667 59.859 58.200 -0.014 0.000 1.000 33 S CB -0.163 63.012 63.200 -0.042 0.000 0.928 33 S HN 0.458 nan 8.310 nan 0.000 0.434 34 K N 1.588 121.997 120.400 0.016 0.000 2.089 34 K HA -0.103 4.217 4.320 -0.001 0.000 0.210 34 K C 2.082 178.731 176.600 0.081 0.000 1.048 34 K CA 1.813 58.122 56.287 0.037 0.000 0.926 34 K CB -0.490 32.023 32.500 0.022 0.000 0.714 34 K HN 0.594 nan 8.250 nan 0.000 0.448 35 E N -0.080 120.166 120.200 0.076 0.000 1.987 35 E HA -0.185 4.165 4.350 -0.001 0.000 0.200 35 E C 1.835 178.563 176.600 0.214 0.000 0.990 35 E CA 1.713 58.180 56.400 0.112 0.000 0.859 35 E CB -0.161 29.572 29.700 0.056 0.000 0.805 35 E HN -0.031 nan 8.360 nan 0.000 0.499 36 V N 1.936 121.983 119.914 0.222 0.000 2.277 36 V HA -0.329 3.790 4.120 -0.001 0.000 0.253 36 V C 2.112 178.520 176.094 0.523 0.000 1.067 36 V CA 2.384 64.906 62.300 0.371 0.000 1.047 36 V CB -0.746 31.233 31.823 0.260 0.000 0.649 36 V HN 0.399 nan 8.190 nan 0.000 0.447 37 D N 0.211 120.806 120.400 0.327 0.000 2.149 37 D HA -0.121 4.518 4.640 -0.001 0.000 0.198 37 D C 2.158 178.735 176.300 0.461 0.000 0.990 37 D CA 1.609 55.836 54.000 0.377 0.000 0.839 37 D CB -0.643 40.230 40.800 0.123 0.000 0.948 37 D HN 0.496 nan 8.370 nan 0.000 0.460 38 G N -0.457 108.540 108.800 0.329 0.000 2.404 38 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.215 38 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.215 38 G C 1.601 176.692 174.900 0.318 0.000 1.174 38 G CA 0.746 46.001 45.100 0.258 0.000 0.780 38 G HN 0.319 nan 8.290 nan 0.000 0.537 39 Y N 0.786 121.260 120.300 0.291 0.000 2.139 39 Y HA -0.228 4.322 4.550 -0.001 0.000 0.282 39 Y C 2.235 178.304 175.900 0.282 0.000 1.179 39 Y CA 1.985 60.257 58.100 0.287 0.000 1.161 39 Y CB -0.288 38.332 38.460 0.266 0.000 0.970 39 Y HN 0.177 nan 8.280 nan 0.000 0.511 40 F N -0.867 119.348 119.950 0.442 0.000 2.512 40 F HA -0.013 4.514 4.527 -0.001 0.000 0.296 40 F C 1.904 177.880 175.800 0.293 0.000 1.110 40 F CA 0.630 58.868 58.000 0.395 0.000 1.446 40 F CB -0.386 38.859 39.000 0.409 0.000 1.092 40 F HN -0.011 nan 8.300 nan 0.000 0.554 41 L N 0.131 121.534 121.223 0.300 0.000 2.551 41 L HA -0.139 4.201 4.340 -0.001 0.000 0.228 41 L C 2.112 178.973 176.870 -0.015 0.000 1.153 41 L CA 1.024 55.865 54.840 0.003 0.000 0.851 41 L CB -0.378 41.692 42.059 0.018 0.000 0.959 41 L HN 0.343 nan 8.230 nan 0.000 0.451 42 Q N -3.016 116.783 119.800 -0.001 0.000 2.404 42 Q HA 0.004 4.344 4.340 -0.001 0.000 0.262 42 Q C 1.689 177.607 176.000 -0.136 0.000 0.846 42 Q CA -0.252 55.482 55.803 -0.114 0.000 0.978 42 Q CB 0.044 28.637 28.738 -0.240 0.000 1.156 42 Q HN 0.360 nan 8.270 nan 0.000 0.548 43 H N -0.105 118.945 119.070 -0.034 0.000 2.344 43 H HA 0.046 4.601 4.556 -0.000 0.000 0.307 43 H C 0.170 175.541 175.328 0.070 0.000 1.057 43 H CA 0.517 56.537 56.048 -0.047 0.000 1.373 43 H CB -0.177 29.372 29.762 -0.355 0.000 1.421 43 H HN 0.259 nan 8.280 nan 0.000 0.532 44 W N 3.404 124.785 121.300 0.135 0.000 2.210 44 W HA 0.004 4.663 4.660 -0.001 0.000 0.330 44 W C -0.427 176.219 176.519 0.213 0.000 1.334 44 W CA -0.067 57.366 57.345 0.147 0.000 1.227 44 W CB 0.028 29.629 29.460 0.234 0.000 1.178 44 W HN 0.138 nan 8.180 nan 0.000 0.560 45 N N 5.795 124.226 118.700 -0.447 0.000 2.415 45 N HA 0.082 4.822 4.740 -0.001 0.000 0.250 45 N C -1.156 174.307 175.510 -0.078 0.000 1.127 45 N CA -0.327 52.608 53.050 -0.193 0.000 0.945 45 N CB 0.206 38.513 38.487 -0.301 0.000 1.196 45 N HN 0.059 nan 8.380 nan 0.000 0.499 46 F N 2.226 122.232 119.950 0.094 0.000 2.385 46 F HA 0.320 4.846 4.527 -0.001 0.000 0.336 46 F C -0.834 175.018 175.800 0.087 0.000 1.100 46 F CA -1.955 56.136 58.000 0.152 0.000 1.116 46 F CB 0.658 39.744 39.000 0.143 0.000 1.166 46 F HN 0.342 nan 8.300 nan 0.000 0.511 47 P HA -0.134 nan 4.420 nan 0.000 0.202 47 P C -0.244 177.150 177.300 0.156 0.000 1.149 47 P CA 1.538 64.734 63.100 0.159 0.000 0.931 47 P CB 0.116 31.906 31.700 0.150 0.000 0.762 48 N N -1.998 116.799 118.700 0.162 0.000 3.121 48 N HA 0.151 4.890 4.740 -0.001 0.000 0.324 48 N C 1.027 176.614 175.510 0.127 0.000 1.372 48 N CA -0.372 52.752 53.050 0.122 0.000 0.671 48 N CB -0.369 38.175 38.487 0.095 0.000 1.310 48 N HN -0.172 nan 8.380 nan 0.000 0.494 49 E N -0.716 119.538 120.200 0.091 0.000 2.251 49 E HA 0.092 4.442 4.350 -0.001 0.000 0.194 49 E C 1.486 178.136 176.600 0.083 0.000 0.964 49 E CA 0.511 56.950 56.400 0.065 0.000 0.868 49 E CB 0.010 29.733 29.700 0.038 0.000 0.828 49 E HN 0.506 nan 8.360 nan 0.000 0.481 50 K N 0.212 120.669 120.400 0.096 0.000 2.113 50 K HA -0.170 4.150 4.320 -0.001 0.000 0.208 50 K C 1.914 178.604 176.600 0.150 0.000 1.047 50 K CA 1.350 57.698 56.287 0.102 0.000 0.928 50 K CB -0.209 32.348 32.500 0.095 0.000 0.716 50 K HN 0.164 nan 8.250 nan 0.000 0.446 51 A N 1.481 124.428 122.820 0.211 0.000 1.902 51 A HA -0.175 4.145 4.320 -0.001 0.000 0.217 51 A C 2.116 179.952 177.584 0.420 0.000 1.181 51 A CA 1.502 53.743 52.037 0.339 0.000 0.623 51 A CB -0.465 18.796 19.000 0.436 0.000 0.818 51 A HN 0.344 nan 8.150 nan 0.000 0.443 52 R N -0.262 120.376 120.500 0.231 0.000 2.070 52 R HA -0.117 4.223 4.340 -0.001 0.000 0.233 52 R C 2.299 178.671 176.300 0.120 0.000 1.137 52 R CA 1.709 57.800 56.100 -0.015 0.000 0.945 52 R CB -0.353 29.815 30.300 -0.220 0.000 0.845 52 R HN 0.526 nan 8.270 nan 0.000 0.430 53 K N 0.876 121.324 120.400 0.080 0.000 2.015 53 K HA -0.253 4.066 4.320 -0.001 0.000 0.216 53 K C 2.151 178.786 176.600 0.058 0.000 1.052 53 K CA 1.819 58.137 56.287 0.052 0.000 0.937 53 K CB -0.264 32.260 32.500 0.040 0.000 0.719 53 K HN 0.090 nan 8.250 nan 0.000 0.446 54 K N 0.595 121.053 120.400 0.097 0.000 2.044 54 K HA -0.237 4.082 4.320 -0.001 0.000 0.210 54 K C 2.131 178.759 176.600 0.048 0.000 1.049 54 K CA 1.705 58.036 56.287 0.074 0.000 0.927 54 K CB -0.298 32.275 32.500 0.122 0.000 0.713 54 K HN 0.078 nan 8.250 nan 0.000 0.443 55 F N 1.605 121.558 119.950 0.005 0.000 2.091 55 F HA -0.256 4.270 4.527 -0.001 0.000 0.299 55 F C 1.853 177.517 175.800 -0.226 0.000 1.103 55 F CA 1.655 59.620 58.000 -0.059 0.000 1.228 55 F CB -0.567 38.572 39.000 0.231 0.000 0.984 55 F HN -0.148 nan 8.300 nan 0.000 0.477 56 V N 0.731 120.518 119.914 -0.211 0.000 2.255 56 V HA -0.336 3.784 4.120 -0.001 0.000 0.247 56 V C 2.813 178.694 176.094 -0.356 0.000 1.051 56 V CA 1.990 64.097 62.300 -0.320 0.000 1.018 56 V CB -1.801 29.951 31.823 -0.118 0.000 0.641 56 V HN 0.512 nan 8.190 nan 0.000 0.445 57 A N 0.168 122.843 122.820 -0.242 0.000 1.908 57 A HA -0.185 4.134 4.320 -0.001 0.000 0.218 57 A C 2.436 179.832 177.584 -0.315 0.000 1.181 57 A CA 2.293 54.200 52.037 -0.216 0.000 0.627 57 A CB -0.933 17.988 19.000 -0.132 0.000 0.818 57 A HN 0.640 nan 8.150 nan 0.000 0.445 58 A N -0.866 121.682 122.820 -0.454 0.000 2.032 58 A HA 0.254 4.573 4.320 -0.001 0.000 0.221 58 A C 1.970 179.129 177.584 -0.708 0.000 1.165 58 A CA 1.497 53.159 52.037 -0.624 0.000 0.645 58 A CB -1.576 16.815 19.000 -1.014 0.000 0.807 58 A HN 2.054 nan 8.150 nan 0.000 0.453 59 G N -1.194 107.166 108.800 -0.733 0.000 2.306 59 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.274 59 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.274 59 G C 0.358 174.994 174.900 -0.439 0.000 0.890 59 G CA 0.418 45.200 45.100 -0.530 0.000 1.298 59 G HN 0.503 nan 8.290 nan 0.000 0.445 60 F N 0.463 120.141 119.950 -0.452 0.000 2.171 60 F HA -0.134 4.393 4.527 -0.000 0.000 0.300 60 F C 2.790 178.414 175.800 -0.293 0.000 1.090 60 F CA 1.189 58.915 58.000 -0.456 0.000 1.293 60 F CB -0.026 38.672 39.000 -0.504 0.000 1.013 60 F HN 0.444 nan 8.300 nan 0.000 0.486 61 S N -0.028 115.633 115.700 -0.065 0.000 2.402 61 S HA -0.116 4.354 4.470 -0.001 0.000 0.229 61 S C 1.881 176.458 174.600 -0.040 0.000 1.021 61 S CA 0.788 58.964 58.200 -0.040 0.000 0.974 61 S CB -0.219 62.959 63.200 -0.037 0.000 0.800 61 S HN 0.344 nan 8.310 nan 0.000 0.484 62 R N 0.663 121.123 120.500 -0.066 0.000 2.066 62 R HA -0.011 4.329 4.340 -0.001 0.000 0.232 62 R C 2.178 178.480 176.300 0.002 0.000 1.131 62 R CA 1.202 57.280 56.100 -0.038 0.000 0.955 62 R CB -0.866 29.396 30.300 -0.063 0.000 0.851 62 R HN 0.225 nan 8.270 nan 0.000 0.432 63 V N 1.238 121.156 119.914 0.007 0.000 2.332 63 V HA -0.263 3.857 4.120 -0.001 0.000 0.248 63 V C 2.163 178.279 176.094 0.037 0.000 1.055 63 V CA 2.333 64.668 62.300 0.059 0.000 1.038 63 V CB -0.606 31.210 31.823 -0.011 0.000 0.651 63 V HN 0.452 nan 8.190 nan 0.000 0.450 64 T N -1.676 112.862 114.554 -0.027 0.000 2.821 64 T HA -0.192 4.157 4.350 -0.001 0.000 0.267 64 T C 1.867 176.565 174.700 -0.003 0.000 1.046 64 T CA 1.697 63.769 62.100 -0.046 0.000 1.139 64 T CB -0.502 68.389 68.868 0.038 0.000 0.871 64 T HN 0.527 nan 8.240 nan 0.000 0.454 65 C N 0.922 120.239 119.300 0.029 0.000 2.432 65 C HA 0.189 4.649 4.460 -0.001 0.000 0.282 65 C C 2.555 177.569 174.990 0.040 0.000 1.388 65 C CA 0.046 59.103 59.018 0.065 0.000 1.777 65 C CB -1.348 26.427 27.740 0.059 0.000 1.882 65 C HN 0.525 nan 8.230 nan 0.000 0.520 66 L N -1.201 120.019 121.223 -0.006 0.000 2.270 66 L HA -0.047 4.292 4.340 -0.001 0.000 0.210 66 L C 2.019 178.764 176.870 -0.209 0.000 1.104 66 L CA 1.473 56.267 54.840 -0.077 0.000 0.804 66 L CB -0.225 41.791 42.059 -0.071 0.000 0.937 66 L HN 0.351 nan 8.230 nan 0.000 0.450 67 Y N -1.448 118.653 120.300 -0.332 0.000 2.397 67 Y HA 0.021 4.571 4.550 -0.001 0.000 0.292 67 Y C 0.643 176.228 175.900 -0.526 0.000 1.115 67 Y CA 0.650 58.415 58.100 -0.558 0.000 1.208 67 Y CB 0.251 38.101 38.460 -1.017 0.000 1.046 67 Y HN -0.007 nan 8.280 nan 0.000 0.552 68 F N 1.167 121.193 119.950 0.127 0.000 2.530 68 F HA 0.312 4.839 4.527 -0.000 0.000 0.318 68 F C -1.774 174.061 175.800 0.058 0.000 1.356 68 F CA -2.085 55.958 58.000 0.071 0.000 1.135 68 F CB 0.683 39.722 39.000 0.064 0.000 1.315 68 F HN -0.093 nan 8.300 nan 0.000 0.549 69 P HA -0.194 nan 4.420 nan 0.000 0.216 69 P C 0.904 178.134 177.300 -0.116 0.000 1.153 69 P CA 1.363 64.434 63.100 -0.048 0.000 0.848 69 P CB 0.307 31.852 31.700 -0.258 0.000 0.787 70 K N 0.003 120.316 120.400 -0.144 0.000 2.546 70 K HA 0.272 4.591 4.320 -0.001 0.000 0.198 70 K C 0.813 177.420 176.600 0.010 0.000 1.028 70 K CA -0.266 55.943 56.287 -0.130 0.000 1.150 70 K CB -0.393 32.014 32.500 -0.156 0.000 0.876 70 K HN 0.085 nan 8.250 nan 0.000 0.508 71 A N 1.325 124.238 122.820 0.155 0.000 2.450 71 A HA 0.203 4.522 4.320 -0.001 0.000 0.255 71 A C 0.372 178.051 177.584 0.159 0.000 1.096 71 A CA -0.422 51.699 52.037 0.141 0.000 0.778 71 A CB 0.028 19.120 19.000 0.155 0.000 1.031 71 A HN 0.351 nan 8.150 nan 0.000 0.494 72 L N 2.674 123.920 121.223 0.038 0.000 2.640 72 L HA -0.075 4.264 4.340 -0.001 0.000 0.280 72 L C 0.765 177.659 176.870 0.041 0.000 1.229 72 L CA -0.318 54.537 54.840 0.025 0.000 0.919 72 L CB 0.056 42.097 42.059 -0.028 0.000 1.168 72 L HN 0.766 nan 8.230 nan 0.000 0.496 73 D N 1.733 122.184 120.400 0.085 0.000 2.254 73 D HA -0.187 4.453 4.640 -0.001 0.000 0.201 73 D C 0.946 177.203 176.300 -0.072 0.000 0.998 73 D CA 1.587 55.623 54.000 0.060 0.000 0.885 73 D CB -0.057 40.775 40.800 0.053 0.000 0.915 73 D HN 0.660 nan 8.370 nan 0.000 0.460 74 D N -0.903 119.439 120.400 -0.097 0.000 2.895 74 D HA 0.128 4.768 4.640 -0.001 0.000 0.258 74 D C 0.803 176.888 176.300 -0.359 0.000 1.311 74 D CA -0.272 53.609 54.000 -0.199 0.000 0.843 74 D CB 0.193 40.928 40.800 -0.109 0.000 1.055 74 D HN 0.125 nan 8.370 nan 0.000 0.486 75 R N -0.842 119.477 120.500 -0.302 0.000 2.390 75 R HA 0.082 4.422 4.340 -0.001 0.000 0.201 75 R C 1.341 177.475 176.300 -0.277 0.000 0.908 75 R CA -0.272 55.589 56.100 -0.399 0.000 1.480 75 R CB -0.175 29.982 30.300 -0.238 0.000 1.681 75 R HN 0.018 nan 8.270 nan 0.000 0.464 76 I N 2.757 123.208 120.570 -0.199 0.000 2.361 76 I HA -0.254 3.916 4.170 -0.001 0.000 0.251 76 I C 2.399 178.431 176.117 -0.141 0.000 1.133 76 I CA 1.884 63.070 61.300 -0.191 0.000 1.413 76 I CB -0.239 37.498 38.000 -0.438 0.000 1.073 76 I HN 0.274 nan 8.210 nan 0.000 0.424 77 H N -0.469 118.421 119.070 -0.301 0.000 2.389 77 H HA -0.152 4.404 4.556 -0.001 0.000 0.299 77 H C 2.169 177.446 175.328 -0.086 0.000 1.081 77 H CA 1.601 57.522 56.048 -0.213 0.000 1.345 77 H CB -1.553 28.044 29.762 -0.275 0.000 1.393 77 H HN 0.419 nan 8.280 nan 0.000 0.520 78 F N 1.813 121.246 119.950 -0.861 0.000 2.025 78 F HA -0.248 4.279 4.527 -0.000 0.000 0.297 78 F C 3.236 178.847 175.800 -0.316 0.000 1.132 78 F CA 0.975 58.608 58.000 -0.612 0.000 1.191 78 F CB -0.404 38.345 39.000 -0.419 0.000 0.963 78 F HN 0.340 nan 8.300 nan 0.000 0.481 79 A N -0.357 122.465 122.820 0.003 0.000 1.873 79 A HA -0.285 4.034 4.320 -0.001 0.000 0.218 79 A C 2.195 179.790 177.584 0.018 0.000 1.193 79 A CA 2.036 54.069 52.037 -0.007 0.000 0.629 79 A CB -1.621 17.400 19.000 0.035 0.000 0.826 79 A HN 0.576 nan 8.150 nan 0.000 0.447 80 C N -1.115 118.200 119.300 0.026 0.000 2.403 80 C HA -0.147 4.312 4.460 -0.001 0.000 0.277 80 C C 2.904 177.901 174.990 0.011 0.000 1.248 80 C CA 1.317 60.348 59.018 0.022 0.000 1.762 80 C CB -1.489 26.266 27.740 0.025 0.000 2.014 80 C HN 0.602 nan 8.230 nan 0.000 0.486 81 R N 0.036 120.559 120.500 0.038 0.000 2.055 81 R HA -0.023 4.317 4.340 -0.001 0.000 0.228 81 R C 2.330 178.663 176.300 0.055 0.000 1.143 81 R CA 0.980 57.157 56.100 0.129 0.000 0.945 81 R CB -0.640 29.722 30.300 0.104 0.000 0.841 81 R HN 0.462 nan 8.270 nan 0.000 0.429 82 L N 1.163 122.349 121.223 -0.061 0.000 2.013 82 L HA -0.230 4.110 4.340 -0.001 0.000 0.212 82 L C 2.175 179.004 176.870 -0.070 0.000 1.073 82 L CA 1.552 56.324 54.840 -0.113 0.000 0.753 82 L CB -0.172 41.748 42.059 -0.232 0.000 0.890 82 L HN 0.286 nan 8.230 nan 0.000 0.432 83 L N -1.541 119.641 121.223 -0.067 0.000 2.240 83 L HA -0.132 4.207 4.340 -0.001 0.000 0.211 83 L C 2.387 179.195 176.870 -0.103 0.000 1.106 83 L CA 1.029 55.835 54.840 -0.056 0.000 0.793 83 L CB -0.681 41.369 42.059 -0.015 0.000 0.927 83 L HN 0.264 nan 8.230 nan 0.000 0.446 84 T N -0.550 113.879 114.554 -0.208 0.000 2.821 84 T HA -0.159 4.191 4.350 -0.001 0.000 0.267 84 T C 1.913 176.353 174.700 -0.432 0.000 1.046 84 T CA 1.281 63.120 62.100 -0.436 0.000 1.139 84 T CB -0.086 68.452 68.868 -0.550 0.000 0.871 84 T HN 0.159 nan 8.240 nan 0.000 0.454 85 V N 1.222 121.023 119.914 -0.188 0.000 2.453 85 V HA -0.014 4.106 4.120 -0.001 0.000 0.247 85 V C 2.179 178.241 176.094 -0.054 0.000 1.048 85 V CA 1.380 63.657 62.300 -0.038 0.000 1.049 85 V CB -0.493 31.478 31.823 0.246 0.000 0.672 85 V HN 0.468 nan 8.190 nan 0.000 0.457 86 L N -1.308 119.893 121.223 -0.036 0.000 2.056 86 L HA -0.116 4.223 4.340 -0.001 0.000 0.207 86 L C 2.423 179.220 176.870 -0.122 0.000 1.078 86 L CA 1.875 56.707 54.840 -0.014 0.000 0.749 86 L CB -0.673 41.380 42.059 -0.010 0.000 0.901 86 L HN 0.300 nan 8.230 nan 0.000 0.433 87 F N 0.109 119.841 119.950 -0.365 0.000 2.171 87 F HA -0.224 4.303 4.527 -0.001 0.000 0.300 87 F C 2.298 177.875 175.800 -0.372 0.000 1.090 87 F CA 1.332 59.035 58.000 -0.493 0.000 1.293 87 F CB -0.126 38.160 39.000 -1.190 0.000 1.013 87 F HN -0.062 nan 8.300 nan 0.000 0.486 88 L N -0.623 120.459 121.223 -0.235 0.000 2.005 88 L HA -0.230 4.110 4.340 -0.001 0.000 0.207 88 L C 2.347 179.180 176.870 -0.062 0.000 1.072 88 L CA 1.219 55.889 54.840 -0.282 0.000 0.744 88 L CB -0.623 40.906 42.059 -0.883 0.000 0.895 88 L HN 0.096 nan 8.230 nan 0.000 0.433 89 I N 0.146 120.738 120.570 0.036 0.000 2.099 89 I HA -0.374 3.796 4.170 -0.001 0.000 0.239 89 I C 2.248 178.398 176.117 0.055 0.000 1.066 89 I CA 1.931 63.350 61.300 0.198 0.000 1.324 89 I CB -0.422 37.749 38.000 0.285 0.000 1.037 89 I HN 0.354 nan 8.210 nan 0.000 0.401 90 D N 0.935 121.332 120.400 -0.005 0.000 2.170 90 D HA -0.321 4.318 4.640 -0.001 0.000 0.193 90 D C 1.941 178.196 176.300 -0.076 0.000 1.004 90 D CA 1.874 55.837 54.000 -0.061 0.000 0.860 90 D CB -0.125 40.601 40.800 -0.123 0.000 0.931 90 D HN 0.300 nan 8.370 nan 0.000 0.448 91 D N -0.472 119.894 120.400 -0.057 0.000 2.144 91 D HA -0.127 4.513 4.640 -0.001 0.000 0.199 91 D C 2.238 178.402 176.300 -0.227 0.000 0.984 91 D CA 0.614 54.558 54.000 -0.094 0.000 0.834 91 D CB -0.088 40.701 40.800 -0.019 0.000 0.955 91 D HN 0.358 nan 8.370 nan 0.000 0.465 92 L N 0.263 121.392 121.223 -0.157 0.000 2.156 92 L HA -0.082 4.258 4.340 -0.001 0.000 0.208 92 L C 2.675 179.397 176.870 -0.246 0.000 1.095 92 L CA 0.304 55.013 54.840 -0.217 0.000 0.770 92 L CB -0.288 41.689 42.059 -0.137 0.000 0.914 92 L HN 0.064 nan 8.230 nan 0.000 0.439 93 L N -0.293 120.811 121.223 -0.197 0.000 2.265 93 L HA -0.192 4.148 4.340 -0.001 0.000 0.215 93 L C 2.207 178.988 176.870 -0.150 0.000 1.117 93 L CA 1.015 55.751 54.840 -0.175 0.000 0.782 93 L CB -0.521 41.453 42.059 -0.141 0.000 0.914 93 L HN 0.331 nan 8.230 nan 0.000 0.441 94 E N -0.633 119.461 120.200 -0.177 0.000 2.463 94 E HA -0.177 4.173 4.350 -0.001 0.000 0.201 94 E C 1.142 177.843 176.600 0.169 0.000 1.045 94 E CA 0.922 57.270 56.400 -0.087 0.000 0.872 94 E CB 0.089 29.691 29.700 -0.163 0.000 0.797 94 E HN 0.661 nan 8.360 nan 0.000 0.538 95 Y N -1.372 118.887 120.300 -0.070 0.000 2.500 95 Y HA 0.258 4.808 4.550 -0.001 0.000 0.246 95 Y C 1.040 176.890 175.900 -0.082 0.000 1.146 95 Y CA -0.914 57.150 58.100 -0.062 0.000 1.230 95 Y CB 0.673 39.105 38.460 -0.047 0.000 1.214 95 Y HN -0.052 nan 8.280 nan 0.000 0.526 96 M N -0.004 119.610 119.600 0.025 0.000 2.649 96 M HA 0.328 4.808 4.480 -0.001 0.000 0.294 96 M C 0.307 176.559 176.300 -0.081 0.000 1.206 96 M CA -0.677 54.597 55.300 -0.043 0.000 0.928 96 M CB 1.673 34.207 32.600 -0.110 0.000 1.571 96 M HN -0.058 nan 8.290 nan 0.000 0.501 97 S N -0.710 114.957 115.700 -0.055 0.000 2.745 97 S HA 0.482 4.951 4.470 -0.001 0.000 0.292 97 S C 0.435 174.995 174.600 -0.067 0.000 1.133 97 S CA -0.731 57.449 58.200 -0.034 0.000 0.998 97 S CB 0.533 63.788 63.200 0.091 0.000 1.087 97 S HN 0.534 nan 8.310 nan 0.000 0.551 98 F N 0.667 120.626 119.950 0.016 0.000 2.269 98 F HA 0.055 4.582 4.527 -0.001 0.000 0.301 98 F C 2.369 178.178 175.800 0.016 0.000 1.082 98 F CA 1.203 59.212 58.000 0.014 0.000 1.360 98 F CB -0.701 38.305 39.000 0.011 0.000 1.041 98 F HN 0.563 nan 8.300 nan 0.000 0.512 99 E N 0.149 120.466 120.200 0.194 0.000 2.060 99 E HA -0.098 4.252 4.350 -0.001 0.000 0.189 99 E C 2.058 178.707 176.600 0.081 0.000 0.974 99 E CA 1.019 57.489 56.400 0.115 0.000 0.808 99 E CB -0.220 29.534 29.700 0.090 0.000 0.768 99 E HN 0.391 nan 8.360 nan 0.000 0.453 100 E N 0.049 120.287 120.200 0.064 0.000 2.031 100 E HA -0.133 4.217 4.350 -0.001 0.000 0.193 100 E C 2.212 178.848 176.600 0.060 0.000 0.994 100 E CA 1.086 57.514 56.400 0.047 0.000 0.800 100 E CB -0.339 29.371 29.700 0.016 0.000 0.752 100 E HN 0.331 nan 8.360 nan 0.000 0.447 101 G N 0.756 109.567 108.800 0.018 0.000 2.418 101 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.217 101 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.217 101 G C 1.663 176.621 174.900 0.096 0.000 1.158 101 G CA 0.964 46.081 45.100 0.029 0.000 0.771 101 G HN 0.278 nan 8.290 nan 0.000 0.545 102 S N 0.666 116.409 115.700 0.072 0.000 2.383 102 S HA -0.007 4.462 4.470 -0.001 0.000 0.229 102 S C 2.646 177.286 174.600 0.067 0.000 1.030 102 S CA 1.782 60.023 58.200 0.069 0.000 1.002 102 S CB -0.389 62.855 63.200 0.072 0.000 0.829 102 S HN 0.554 nan 8.310 nan 0.000 0.467 103 A N -0.060 122.808 122.820 0.079 0.000 1.898 103 A HA 0.059 4.379 4.320 -0.001 0.000 0.214 103 A C 1.912 179.547 177.584 0.085 0.000 1.183 103 A CA 1.330 53.404 52.037 0.062 0.000 0.622 103 A CB -1.203 17.833 19.000 0.059 0.000 0.824 103 A HN 0.683 nan 8.150 nan 0.000 0.444 104 Y N 1.781 122.082 120.300 0.000 0.000 2.002 104 Y HA -0.329 4.221 4.550 -0.000 0.000 0.268 104 Y C 2.286 178.194 175.900 0.014 0.000 1.177 104 Y CA 2.507 60.611 58.100 0.007 0.000 1.111 104 Y CB -0.367 38.099 38.460 0.010 0.000 0.952 104 Y HN 0.341 nan 8.280 nan 0.000 0.491 105 N N 0.002 118.734 118.700 0.053 0.000 2.216 105 N HA -0.154 4.586 4.740 -0.001 0.000 0.183 105 N C 1.774 177.252 175.510 -0.053 0.000 1.017 105 N CA 1.334 54.367 53.050 -0.027 0.000 0.861 105 N CB -0.358 38.178 38.487 0.082 0.000 0.986 105 N HN 0.406 nan 8.380 nan 0.000 0.428 106 E N 1.640 121.820 120.200 -0.034 0.000 2.160 106 E HA -0.150 4.199 4.350 -0.001 0.000 0.195 106 E C 1.823 178.359 176.600 -0.107 0.000 0.991 106 E CA 1.112 57.470 56.400 -0.070 0.000 0.810 106 E CB -0.013 29.663 29.700 -0.041 0.000 0.742 106 E HN 0.294 nan 8.360 nan 0.000 0.466 107 K N -0.590 119.749 120.400 -0.102 0.000 2.062 107 K HA -0.092 4.227 4.320 -0.001 0.000 0.205 107 K C 1.579 178.100 176.600 -0.132 0.000 1.051 107 K CA 0.846 57.066 56.287 -0.113 0.000 0.941 107 K CB 0.004 32.440 32.500 -0.106 0.000 0.719 107 K HN 0.091 nan 8.250 nan 0.000 0.440 108 L N 1.420 122.553 121.223 -0.149 0.000 2.291 108 L HA -0.042 4.298 4.340 -0.001 0.000 0.214 108 L C 1.966 178.793 176.870 -0.071 0.000 1.120 108 L CA 1.113 55.892 54.840 -0.102 0.000 0.799 108 L CB -0.356 41.638 42.059 -0.108 0.000 0.925 108 L HN 0.214 nan 8.230 nan 0.000 0.446 109 I N 0.024 120.506 120.570 -0.147 0.000 2.127 109 I HA -0.258 3.912 4.170 -0.001 0.000 0.241 109 I C -0.173 175.696 176.117 -0.413 0.000 1.075 109 I CA 1.588 62.671 61.300 -0.361 0.000 1.334 109 I CB -1.408 36.208 38.000 -0.640 0.000 1.040 109 I HN 0.231 nan 8.210 nan 0.000 0.405 110 P HA -0.204 nan 4.420 nan 0.000 0.214 110 P C 1.985 179.211 177.300 -0.124 0.000 1.163 110 P CA 1.319 64.286 63.100 -0.222 0.000 0.883 110 P CB -0.232 31.370 31.700 -0.164 0.000 0.788 111 I N -0.779 119.746 120.570 -0.074 0.000 2.315 111 I HA -0.234 3.935 4.170 -0.001 0.000 0.251 111 I C 1.383 177.558 176.117 0.097 0.000 1.125 111 I CA 2.166 63.477 61.300 0.018 0.000 1.392 111 I CB -1.133 36.873 38.000 0.011 0.000 1.065 111 I HN -0.129 nan 8.210 nan 0.000 0.424 112 S N 1.356 117.038 115.700 -0.031 0.000 2.383 112 S HA -0.094 4.376 4.470 -0.001 0.000 0.227 112 S C 1.902 176.272 174.600 -0.383 0.000 1.026 112 S CA 1.232 59.268 58.200 -0.274 0.000 0.981 112 S CB -0.289 62.694 63.200 -0.363 0.000 0.818 112 S HN 0.572 nan 8.310 nan 0.000 0.472 113 R N 0.304 120.695 120.500 -0.181 0.000 2.235 113 R HA 0.082 4.422 4.340 -0.001 0.000 0.213 113 R C 1.789 178.068 176.300 -0.034 0.000 1.059 113 R CA 0.658 56.684 56.100 -0.125 0.000 0.997 113 R CB -0.217 30.027 30.300 -0.092 0.000 0.884 113 R HN 0.519 nan 8.270 nan 0.000 0.462 114 G N 0.966 109.799 108.800 0.055 0.000 2.217 114 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.246 114 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.246 114 G C 0.329 175.310 174.900 0.136 0.000 0.990 114 G CA 0.446 45.666 45.100 0.200 0.000 0.627 114 G HN 0.358 nan 8.290 nan 0.000 0.522 115 D N -0.133 120.288 120.400 0.036 0.000 2.310 115 D HA 0.281 4.921 4.640 -0.001 0.000 0.212 115 D C 1.239 177.528 176.300 -0.018 0.000 0.965 115 D CA 1.295 55.295 54.000 -0.000 0.000 0.879 115 D CB 0.389 41.166 40.800 -0.037 0.000 0.921 115 D HN 0.473 nan 8.370 nan 0.000 0.510 116 V N 0.061 119.960 119.914 -0.026 0.000 3.126 116 V HA 0.401 4.520 4.120 -0.001 0.000 0.314 116 V C -0.481 175.523 176.094 -0.149 0.000 1.138 116 V CA -1.094 61.162 62.300 -0.073 0.000 1.034 116 V CB 2.245 34.020 31.823 -0.081 0.000 1.075 116 V HN -0.178 nan 8.190 nan 0.000 0.442 117 L N 3.414 124.515 121.223 -0.204 0.000 2.344 117 L HA 0.609 4.948 4.340 -0.001 0.000 0.272 117 L C -2.335 174.350 176.870 -0.309 0.000 1.035 117 L CA -1.483 53.134 54.840 -0.372 0.000 0.807 117 L CB 1.239 43.145 42.059 -0.255 0.000 1.237 117 L HN 0.466 nan 8.230 nan 0.000 0.442 118 P HA 0.106 nan 4.420 nan 0.000 0.295 118 P C -1.034 176.239 177.300 -0.045 0.000 1.354 118 P CA -0.504 62.512 63.100 -0.140 0.000 0.814 118 P CB 1.100 32.781 31.700 -0.032 0.000 0.935 119 D N 3.475 123.865 120.400 -0.017 0.000 2.402 119 D HA -0.067 4.572 4.640 -0.001 0.000 0.268 119 D C 1.293 177.642 176.300 0.081 0.000 1.294 119 D CA 0.156 54.160 54.000 0.007 0.000 0.945 119 D CB 0.484 41.286 40.800 0.003 0.000 1.112 119 D HN 0.054 nan 8.370 nan 0.000 0.517 120 R N 1.951 122.478 120.500 0.045 0.000 2.211 120 R HA -0.159 4.180 4.340 -0.001 0.000 0.240 120 R C 2.148 178.499 176.300 0.085 0.000 1.144 120 R CA 1.565 57.678 56.100 0.022 0.000 0.992 120 R CB -0.315 29.920 30.300 -0.108 0.000 0.869 120 R HN 0.527 nan 8.270 nan 0.000 0.462 121 S N -0.952 114.793 115.700 0.075 0.000 2.461 121 S HA 0.041 4.511 4.470 -0.001 0.000 0.228 121 S C 0.843 175.512 174.600 0.114 0.000 1.005 121 S CA 0.255 58.499 58.200 0.075 0.000 0.942 121 S CB -0.022 63.197 63.200 0.031 0.000 0.776 121 S HN 0.179 nan 8.310 nan 0.000 0.514 122 I N 3.044 123.692 120.570 0.130 0.000 2.281 122 I HA 0.268 4.438 4.170 -0.001 0.000 0.293 122 I C -1.771 174.356 176.117 0.016 0.000 1.085 122 I CA -2.470 58.864 61.300 0.056 0.000 1.257 122 I CB 1.396 39.404 38.000 0.014 0.000 1.430 122 I HN 0.019 nan 8.210 nan 0.000 0.489 123 P HA -0.270 nan 4.420 nan 0.000 0.206 123 P C 1.859 178.789 177.300 -0.616 0.000 1.142 123 P CA 1.167 64.002 63.100 -0.442 0.000 0.946 123 P CB 0.192 31.676 31.700 -0.360 0.000 0.777 124 V N -0.102 119.602 119.914 -0.350 0.000 2.428 124 V HA -0.349 3.771 4.120 -0.001 0.000 0.255 124 V C 2.100 178.141 176.094 -0.087 0.000 1.080 124 V CA 2.186 64.430 62.300 -0.093 0.000 1.083 124 V CB -0.968 30.859 31.823 0.006 0.000 0.665 124 V HN 0.158 nan 8.190 nan 0.000 0.461 125 E N -1.001 119.126 120.200 -0.123 0.000 2.046 125 E HA -0.197 4.152 4.350 -0.001 0.000 0.190 125 E C 2.096 178.743 176.600 0.077 0.000 0.982 125 E CA 1.731 58.117 56.400 -0.022 0.000 0.800 125 E CB -0.318 29.378 29.700 -0.006 0.000 0.756 125 E HN 1.014 nan 8.360 nan 0.000 0.449 126 Y N -0.362 119.988 120.300 0.082 0.000 2.395 126 Y HA 0.057 4.606 4.550 -0.001 0.000 0.293 126 Y C 1.845 177.851 175.900 0.177 0.000 1.123 126 Y CA 0.386 58.570 58.100 0.140 0.000 1.227 126 Y CB -0.559 37.945 38.460 0.074 0.000 1.012 126 Y HN -0.075 nan 8.280 nan 0.000 0.552 127 I N 0.515 120.955 120.570 -0.217 0.000 2.226 127 I HA -0.258 3.911 4.170 -0.001 0.000 0.245 127 I C 2.132 178.331 176.117 0.136 0.000 1.100 127 I CA 1.115 62.400 61.300 -0.025 0.000 1.374 127 I CB -0.363 37.577 38.000 -0.100 0.000 1.057 127 I HN 0.242 nan 8.210 nan 0.000 0.413 128 I N -0.055 120.621 120.570 0.176 0.000 2.252 128 I HA -0.287 3.883 4.170 -0.001 0.000 0.245 128 I C 2.569 178.929 176.117 0.405 0.000 1.102 128 I CA 1.714 63.191 61.300 0.294 0.000 1.385 128 I CB -1.250 36.923 38.000 0.288 0.000 1.064 128 I HN 0.249 nan 8.210 nan 0.000 0.414 129 Y N 2.491 122.918 120.300 0.211 0.000 2.089 129 Y HA -0.265 4.284 4.550 -0.001 0.000 0.282 129 Y C 2.346 178.363 175.900 0.195 0.000 1.139 129 Y CA 1.807 60.028 58.100 0.202 0.000 1.123 129 Y CB -0.461 38.090 38.460 0.152 0.000 0.980 129 Y HN 0.178 nan 8.280 nan 0.000 0.493 130 D N 0.285 120.788 120.400 0.172 0.000 2.133 130 D HA -0.221 4.419 4.640 -0.001 0.000 0.195 130 D C 2.418 178.697 176.300 -0.034 0.000 0.997 130 D CA 1.297 55.327 54.000 0.049 0.000 0.840 130 D CB -0.652 40.267 40.800 0.197 0.000 0.947 130 D HN 0.324 nan 8.370 nan 0.000 0.452 131 L N -0.353 120.859 121.223 -0.018 0.000 1.990 131 L HA -0.203 4.137 4.340 -0.001 0.000 0.213 131 L C 2.070 178.741 176.870 -0.331 0.000 1.072 131 L CA 1.860 56.593 54.840 -0.178 0.000 0.755 131 L CB -1.106 40.840 42.059 -0.188 0.000 0.889 131 L HN 0.190 nan 8.230 nan 0.000 0.432 132 W N 0.369 121.554 121.300 -0.192 0.000 2.407 132 W HA -0.124 4.536 4.660 -0.000 0.000 0.305 132 W C 2.613 178.971 176.519 -0.268 0.000 1.196 132 W CA 0.644 57.843 57.345 -0.244 0.000 1.311 132 W CB -0.365 28.995 29.460 -0.167 0.000 1.135 132 W HN 0.139 nan 8.180 nan 0.000 0.514 133 E N 0.304 120.437 120.200 -0.112 0.000 2.114 133 E HA -0.209 4.141 4.350 -0.001 0.000 0.199 133 E C 2.034 178.568 176.600 -0.110 0.000 1.008 133 E CA 1.892 58.181 56.400 -0.185 0.000 0.810 133 E CB -0.893 28.583 29.700 -0.373 0.000 0.739 133 E HN 0.202 nan 8.360 nan 0.000 0.456 134 S N 0.709 116.334 115.700 -0.124 0.000 2.359 134 S HA -0.157 4.313 4.470 -0.001 0.000 0.224 134 S C 2.079 176.560 174.600 -0.198 0.000 1.035 134 S CA 1.463 59.618 58.200 -0.076 0.000 1.018 134 S CB -0.234 62.953 63.200 -0.022 0.000 0.876 134 S HN 0.257 nan 8.310 nan 0.000 0.448 135 M N 0.939 120.254 119.600 -0.474 0.000 2.086 135 M HA -0.103 4.376 4.480 -0.001 0.000 0.261 135 M C 2.323 178.542 176.300 -0.135 0.000 1.067 135 M CA 1.451 56.393 55.300 -0.597 0.000 1.116 135 M CB -0.485 31.621 32.600 -0.824 0.000 1.348 135 M HN 0.175 nan 8.290 nan 0.000 0.407 136 R N 0.288 120.755 120.500 -0.055 0.000 2.152 136 R HA -0.051 4.288 4.340 -0.001 0.000 0.232 136 R C 2.304 178.627 176.300 0.039 0.000 1.117 136 R CA 1.214 57.332 56.100 0.029 0.000 0.981 136 R CB -0.575 29.747 30.300 0.037 0.000 0.870 136 R HN 0.393 nan 8.270 nan 0.000 0.451 137 A N 0.596 123.435 122.820 0.032 0.000 1.873 137 A HA -0.219 4.100 4.320 -0.001 0.000 0.215 137 A C 1.936 179.589 177.584 0.115 0.000 1.186 137 A CA 1.654 53.731 52.037 0.065 0.000 0.616 137 A CB -0.576 18.469 19.000 0.074 0.000 0.823 137 A HN 0.356 nan 8.150 nan 0.000 0.442 138 H N -1.260 117.857 119.070 0.079 0.000 2.333 138 H HA 0.038 4.594 4.556 -0.000 0.000 0.302 138 H C -0.131 175.249 175.328 0.087 0.000 1.075 138 H CA 1.627 57.759 56.048 0.140 0.000 1.348 138 H CB 0.291 30.247 29.762 0.323 0.000 1.393 138 H HN 0.353 nan 8.280 nan 0.000 0.509 139 D N -0.944 119.534 120.400 0.131 0.000 2.823 139 D HA 0.063 4.702 4.640 -0.001 0.000 0.255 139 D C 0.862 177.234 176.300 0.120 0.000 1.257 139 D CA -0.203 53.840 54.000 0.072 0.000 0.803 139 D CB 0.186 41.033 40.800 0.078 0.000 1.384 139 D HN 0.157 nan 8.370 nan 0.000 0.541 140 R N 1.877 122.417 120.500 0.066 0.000 2.162 140 R HA -0.255 4.084 4.340 -0.001 0.000 0.245 140 R C 1.609 177.950 176.300 0.067 0.000 1.129 140 R CA 2.706 58.841 56.100 0.058 0.000 0.940 140 R CB -0.352 29.967 30.300 0.032 0.000 0.875 140 R HN 0.385 nan 8.270 nan 0.000 0.437 141 E N -0.623 119.608 120.200 0.053 0.000 2.065 141 E HA -0.232 4.118 4.350 -0.001 0.000 0.201 141 E C 1.945 178.591 176.600 0.077 0.000 1.016 141 E CA 2.463 58.891 56.400 0.048 0.000 0.818 141 E CB -0.133 29.584 29.700 0.028 0.000 0.749 141 E HN 0.510 nan 8.360 nan 0.000 0.453 142 M N -0.886 118.796 119.600 0.138 0.000 2.435 142 M HA 0.096 4.576 4.480 -0.001 0.000 0.265 142 M C 2.183 178.628 176.300 0.242 0.000 1.104 142 M CA 0.769 56.206 55.300 0.229 0.000 1.140 142 M CB 0.282 33.068 32.600 0.309 0.000 1.372 142 M HN 0.177 nan 8.290 nan 0.000 0.456 143 A N 0.542 123.487 122.820 0.208 0.000 2.070 143 A HA -0.151 4.169 4.320 -0.001 0.000 0.220 143 A C 1.610 179.234 177.584 0.066 0.000 1.159 143 A CA 1.538 53.556 52.037 -0.032 0.000 0.656 143 A CB -0.435 18.576 19.000 0.018 0.000 0.800 143 A HN 0.387 nan 8.150 nan 0.000 0.453 144 D N -0.481 119.954 120.400 0.059 0.000 2.201 144 D HA -0.068 4.572 4.640 -0.001 0.000 0.209 144 D C 1.623 177.919 176.300 -0.007 0.000 0.961 144 D CA 0.606 54.619 54.000 0.022 0.000 0.861 144 D CB -0.311 40.499 40.800 0.017 0.000 0.997 144 D HN 0.337 nan 8.370 nan 0.000 0.486 145 E N 1.129 121.335 120.200 0.011 0.000 2.187 145 E HA -0.169 4.180 4.350 -0.001 0.000 0.199 145 E C 1.940 178.517 176.600 -0.037 0.000 1.004 145 E CA 0.666 57.064 56.400 -0.003 0.000 0.813 145 E CB -0.191 29.523 29.700 0.024 0.000 0.736 145 E HN 0.540 nan 8.360 nan 0.000 0.468 146 I N -2.318 118.216 120.570 -0.059 0.000 3.874 146 I HA 0.152 4.322 4.170 -0.001 0.000 0.331 146 I C 1.415 177.466 176.117 -0.109 0.000 1.489 146 I CA -0.147 61.097 61.300 -0.094 0.000 1.187 146 I CB -0.094 37.797 38.000 -0.182 0.000 1.150 146 I HN -0.113 nan 8.210 nan 0.000 0.412 147 L N 0.185 121.273 121.223 -0.226 0.000 2.062 147 L HA 0.027 4.367 4.340 -0.001 0.000 0.202 147 L C 2.522 178.917 176.870 -0.792 0.000 1.079 147 L CA 1.136 55.588 54.840 -0.647 0.000 0.755 147 L CB -0.265 41.584 42.059 -0.351 0.000 0.913 147 L HN 0.216 nan 8.230 nan 0.000 0.445 148 E N 0.066 120.138 120.200 -0.214 0.000 2.038 148 E HA -0.183 4.166 4.350 -0.001 0.000 0.195 148 E C -0.507 176.062 176.600 -0.053 0.000 1.000 148 E CA 1.639 58.044 56.400 0.008 0.000 0.803 148 E CB -1.401 28.330 29.700 0.052 0.000 0.750 148 E HN 0.259 nan 8.360 nan 0.000 0.448 149 P HA -0.198 nan 4.420 nan 0.000 0.216 149 P C 1.325 178.608 177.300 -0.028 0.000 1.154 149 P CA 1.276 64.352 63.100 -0.040 0.000 0.865 149 P CB 0.059 31.720 31.700 -0.065 0.000 0.789 150 V N -1.887 117.937 119.914 -0.151 0.000 2.358 150 V HA -0.217 3.903 4.120 -0.001 0.000 0.246 150 V C 2.119 178.249 176.094 0.060 0.000 1.047 150 V CA 1.720 63.969 62.300 -0.086 0.000 1.035 150 V CB -1.315 30.417 31.823 -0.151 0.000 0.658 150 V HN -0.049 nan 8.190 nan 0.000 0.452 151 F N -0.093 119.899 119.950 0.070 0.000 2.051 151 F HA -0.131 4.395 4.527 -0.001 0.000 0.296 151 F C 2.186 178.016 175.800 0.051 0.000 1.122 151 F CA 1.202 59.221 58.000 0.031 0.000 1.201 151 F CB -1.557 37.420 39.000 -0.038 0.000 0.978 151 F HN 0.082 nan 8.300 nan 0.000 0.472 152 L N -0.375 120.993 121.223 0.242 0.000 2.151 152 L HA -0.283 4.056 4.340 -0.001 0.000 0.215 152 L C 2.182 179.129 176.870 0.129 0.000 1.084 152 L CA 1.672 56.599 54.840 0.146 0.000 0.764 152 L CB -1.115 41.011 42.059 0.112 0.000 0.891 152 L HN 0.150 nan 8.230 nan 0.000 0.435 153 F N -0.571 119.400 119.950 0.036 0.000 2.128 153 F HA -0.151 4.375 4.527 -0.001 0.000 0.295 153 F C 2.241 178.058 175.800 0.028 0.000 1.100 153 F CA 1.775 59.781 58.000 0.009 0.000 1.260 153 F CB -0.235 38.752 39.000 -0.021 0.000 1.009 153 F HN 0.048 nan 8.300 nan 0.000 0.476 154 M N 0.007 119.646 119.600 0.066 0.000 2.108 154 M HA -0.225 4.255 4.480 -0.001 0.000 0.261 154 M C 2.237 178.490 176.300 -0.079 0.000 1.066 154 M CA 1.847 57.145 55.300 -0.002 0.000 1.107 154 M CB -0.615 32.096 32.600 0.184 0.000 1.356 154 M HN 0.066 nan 8.290 nan 0.000 0.406 155 R N 0.290 120.777 120.500 -0.021 0.000 2.115 155 R HA -0.035 4.304 4.340 -0.001 0.000 0.230 155 R C 2.354 178.612 176.300 -0.069 0.000 1.111 155 R CA 1.289 57.376 56.100 -0.022 0.000 0.976 155 R CB -0.488 29.819 30.300 0.011 0.000 0.870 155 R HN 0.392 nan 8.270 nan 0.000 0.445 156 A N 0.957 123.690 122.820 -0.146 0.000 2.015 156 A HA -0.181 4.139 4.320 -0.001 0.000 0.219 156 A C 1.804 179.263 177.584 -0.208 0.000 1.163 156 A CA 1.019 52.955 52.037 -0.167 0.000 0.646 156 A CB -0.261 18.605 19.000 -0.224 0.000 0.806 156 A HN 0.332 nan 8.150 nan 0.000 0.448 157 Q N -0.533 119.084 119.800 -0.305 0.000 2.508 157 Q HA -0.083 4.257 4.340 -0.001 0.000 0.214 157 Q C 0.950 176.872 176.000 -0.130 0.000 0.979 157 Q CA 1.399 57.050 55.803 -0.253 0.000 0.911 157 Q CB -0.155 28.428 28.738 -0.258 0.000 0.969 157 Q HN 0.838 nan 8.270 nan 0.000 0.504 158 T N -4.345 110.168 114.554 -0.069 0.000 3.209 158 T HA 0.179 4.529 4.350 -0.001 0.000 0.295 158 T C -0.283 174.503 174.700 0.143 0.000 0.977 158 T CA -0.533 61.555 62.100 -0.020 0.000 0.922 158 T CB 0.368 69.234 68.868 -0.005 0.000 1.152 158 T HN -0.112 nan 8.240 nan 0.000 0.527 159 D N 2.009 122.481 120.400 0.120 0.000 2.358 159 D HA 0.388 5.027 4.640 -0.001 0.000 0.244 159 D C 0.240 176.700 176.300 0.267 0.000 1.163 159 D CA -0.287 53.813 54.000 0.167 0.000 0.945 159 D CB 0.737 41.590 40.800 0.088 0.000 1.152 159 D HN 0.185 nan 8.370 nan 0.000 0.451 160 R N 0.302 120.900 120.500 0.163 0.000 2.338 160 R HA 0.331 4.670 4.340 -0.001 0.000 0.317 160 R C -0.287 176.046 176.300 0.056 0.000 0.968 160 R CA -0.699 55.455 56.100 0.089 0.000 0.849 160 R CB 1.147 31.341 30.300 -0.177 0.000 1.128 160 R HN 0.509 nan 8.270 nan 0.000 0.448 161 T N 0.528 115.130 114.554 0.079 0.000 2.934 161 T HA 0.023 4.373 4.350 -0.001 0.000 0.306 161 T C 0.602 175.304 174.700 0.003 0.000 1.042 161 T CA -0.351 61.778 62.100 0.049 0.000 1.145 161 T CB 1.205 70.110 68.868 0.061 0.000 0.982 161 T HN 0.394 nan 8.240 nan 0.000 0.544 162 R N 1.561 122.051 120.500 -0.017 0.000 2.543 162 R HA 0.527 4.867 4.340 -0.001 0.000 0.268 162 R C 0.129 176.409 176.300 -0.033 0.000 1.067 162 R CA -0.536 55.546 56.100 -0.030 0.000 1.142 162 R CB 0.814 31.092 30.300 -0.036 0.000 1.110 162 R HN 0.882 nan 8.270 nan 0.000 0.549 163 A N 3.584 126.386 122.820 -0.030 0.000 3.016 163 A HA 0.211 4.531 4.320 -0.001 0.000 0.303 163 A C -0.249 177.320 177.584 -0.025 0.000 1.507 163 A CA -0.358 51.664 52.037 -0.024 0.000 1.196 163 A CB -0.308 18.679 19.000 -0.021 0.000 1.169 163 A HN 0.689 nan 8.150 nan 0.000 0.544 164 R N 2.241 122.722 120.500 -0.032 0.000 2.510 164 R HA 0.523 4.862 4.340 -0.001 0.000 0.287 164 R C -3.132 173.152 176.300 -0.027 0.000 1.084 164 R CA -1.134 54.949 56.100 -0.029 0.000 0.934 164 R CB 1.330 31.609 30.300 -0.036 0.000 1.201 164 R HN 0.295 nan 8.270 nan 0.000 0.431 165 P HA 0.095 nan 4.420 nan 0.000 0.271 165 P C -1.087 176.213 177.300 -0.001 0.000 1.220 165 P CA -0.259 62.837 63.100 -0.006 0.000 0.768 165 P CB 0.972 32.670 31.700 -0.002 0.000 0.848 166 M N 1.908 121.514 119.600 0.011 0.000 2.383 166 M HA 0.544 5.024 4.480 -0.001 0.000 0.325 166 M C 0.387 176.717 176.300 0.050 0.000 1.092 166 M CA -0.227 55.094 55.300 0.035 0.000 0.961 166 M CB 2.063 34.699 32.600 0.060 0.000 1.672 166 M HN 0.560 nan 8.290 nan 0.000 0.438 167 G N 1.904 110.740 108.800 0.059 0.000 2.543 167 G HA2 0.340 4.299 3.960 -0.001 0.000 0.290 167 G HA3 0.340 4.299 3.960 -0.001 0.000 0.290 167 G C 0.303 175.262 174.900 0.099 0.000 1.310 167 G CA -0.689 44.445 45.100 0.056 0.000 1.025 167 G HN 0.790 nan 8.290 nan 0.000 0.502 168 L N 0.777 122.050 121.223 0.084 0.000 1.990 168 L HA -0.002 4.338 4.340 -0.001 0.000 0.213 168 L C 2.853 179.834 176.870 0.186 0.000 1.072 168 L CA 3.064 57.980 54.840 0.127 0.000 0.755 168 L CB -0.998 41.114 42.059 0.089 0.000 0.889 168 L HN 0.604 nan 8.230 nan 0.000 0.432 169 G N -1.352 107.530 108.800 0.137 0.000 2.446 169 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.217 169 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.217 169 G C 1.516 176.497 174.900 0.136 0.000 1.168 169 G CA 0.727 45.907 45.100 0.133 0.000 0.771 169 G HN 0.634 nan 8.290 nan 0.000 0.551 170 G N -0.317 108.559 108.800 0.126 0.000 2.418 170 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.217 170 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.217 170 G C 1.659 176.655 174.900 0.161 0.000 1.158 170 G CA 1.109 46.278 45.100 0.115 0.000 0.771 170 G HN 0.472 nan 8.290 nan 0.000 0.545 171 Y N 1.011 121.362 120.300 0.084 0.000 2.181 171 Y HA -0.001 4.549 4.550 -0.000 0.000 0.288 171 Y C 2.542 178.540 175.900 0.162 0.000 1.146 171 Y CA 1.283 59.459 58.100 0.127 0.000 1.164 171 Y CB -0.109 38.405 38.460 0.090 0.000 0.982 171 Y HN 0.109 nan 8.280 nan 0.000 0.515 172 L N 0.020 121.352 121.223 0.181 0.000 2.027 172 L HA -0.176 4.163 4.340 -0.001 0.000 0.206 172 L C 2.640 179.494 176.870 -0.028 0.000 1.074 172 L CA 1.674 56.554 54.840 0.067 0.000 0.745 172 L CB -0.691 41.475 42.059 0.180 0.000 0.898 172 L HN 0.233 nan 8.230 nan 0.000 0.433 173 E N 0.080 120.303 120.200 0.037 0.000 2.110 173 E HA -0.289 4.061 4.350 -0.001 0.000 0.193 173 E C 2.115 178.720 176.600 0.008 0.000 0.988 173 E CA 1.518 57.931 56.400 0.022 0.000 0.804 173 E CB -0.191 29.544 29.700 0.058 0.000 0.745 173 E HN 0.544 nan 8.360 nan 0.000 0.458 174 Y N 0.795 121.025 120.300 -0.117 0.000 2.224 174 Y HA -0.150 4.399 4.550 -0.001 0.000 0.289 174 Y C 2.161 177.942 175.900 -0.197 0.000 1.146 174 Y CA 1.429 59.443 58.100 -0.144 0.000 1.182 174 Y CB 0.139 38.501 38.460 -0.164 0.000 0.983 174 Y HN -0.065 nan 8.280 nan 0.000 0.524 175 R N 0.966 121.260 120.500 -0.343 0.000 2.235 175 R HA -0.081 4.259 4.340 -0.001 0.000 0.213 175 R C 1.656 177.790 176.300 -0.277 0.000 1.059 175 R CA 1.024 56.888 56.100 -0.393 0.000 0.997 175 R CB -0.478 29.598 30.300 -0.373 0.000 0.884 175 R HN 0.604 nan 8.270 nan 0.000 0.462 176 E N 0.044 120.115 120.200 -0.215 0.000 2.347 176 E HA -0.098 4.251 4.350 -0.001 0.000 0.196 176 E C 1.247 177.765 176.600 -0.138 0.000 1.008 176 E CA 0.681 56.987 56.400 -0.157 0.000 0.852 176 E CB 0.115 29.749 29.700 -0.109 0.000 0.783 176 E HN 0.197 nan 8.360 nan 0.000 0.505 177 R N 0.528 120.913 120.500 -0.191 0.000 2.397 177 R HA 0.065 4.404 4.340 -0.001 0.000 0.241 177 R C -0.153 176.029 176.300 -0.197 0.000 0.914 177 R CA -0.170 55.832 56.100 -0.165 0.000 1.071 177 R CB 0.272 30.481 30.300 -0.152 0.000 1.116 177 R HN 0.004 nan 8.270 nan 0.000 0.524 178 D N 0.900 121.143 120.400 -0.261 0.000 2.923 178 D HA -0.114 4.526 4.640 -0.001 0.000 0.220 178 D C 1.606 177.862 176.300 -0.073 0.000 1.099 178 D CA 0.186 54.060 54.000 -0.210 0.000 0.807 178 D CB 1.033 41.736 40.800 -0.161 0.000 1.155 178 D HN 0.019 nan 8.370 nan 0.000 0.524 179 V N 2.689 122.593 119.914 -0.016 0.000 2.407 179 V HA -0.094 4.026 4.120 -0.001 0.000 0.248 179 V C 2.054 178.281 176.094 0.222 0.000 1.055 179 V CA 1.867 64.234 62.300 0.112 0.000 1.049 179 V CB -1.182 30.733 31.823 0.153 0.000 0.662 179 V HN 0.612 nan 8.190 nan 0.000 0.455 180 G N 0.654 109.607 108.800 0.255 0.000 2.433 180 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.216 180 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.216 180 G C 1.545 176.395 174.900 -0.084 0.000 1.186 180 G CA 0.877 46.052 45.100 0.124 0.000 0.779 180 G HN 0.485 nan 8.290 nan 0.000 0.543 181 K N 0.790 121.170 120.400 -0.033 0.000 2.360 181 K HA -0.019 4.301 4.320 -0.001 0.000 0.201 181 K C 2.059 178.649 176.600 -0.016 0.000 1.046 181 K CA 0.721 56.990 56.287 -0.031 0.000 0.945 181 K CB -0.178 32.312 32.500 -0.016 0.000 0.750 181 K HN 0.507 nan 8.250 nan 0.000 0.464 182 E N 0.377 120.567 120.200 -0.016 0.000 2.112 182 E HA -0.102 4.248 4.350 -0.001 0.000 0.190 182 E C 1.834 178.419 176.600 -0.025 0.000 0.979 182 E CA 0.234 56.634 56.400 0.001 0.000 0.814 182 E CB 0.033 29.739 29.700 0.011 0.000 0.762 182 E HN 0.039 nan 8.360 nan 0.000 0.460 183 L N 1.141 122.304 121.223 -0.101 0.000 2.046 183 L HA -0.176 4.164 4.340 -0.001 0.000 0.208 183 L C 1.976 178.771 176.870 -0.126 0.000 1.077 183 L CA 1.522 56.245 54.840 -0.195 0.000 0.747 183 L CB -0.484 41.263 42.059 -0.520 0.000 0.896 183 L HN 0.152 nan 8.230 nan 0.000 0.432 184 L N -0.508 120.665 121.223 -0.084 0.000 1.971 184 L HA -0.268 4.071 4.340 -0.001 0.000 0.215 184 L C 2.719 179.698 176.870 0.182 0.000 1.072 184 L CA 1.580 56.480 54.840 0.100 0.000 0.758 184 L CB -1.116 40.975 42.059 0.054 0.000 0.889 184 L HN 0.412 nan 8.230 nan 0.000 0.433 185 A N -0.125 122.781 122.820 0.143 0.000 1.892 185 A HA -0.262 4.058 4.320 -0.001 0.000 0.218 185 A C 2.488 180.179 177.584 0.179 0.000 1.188 185 A CA 2.200 54.367 52.037 0.217 0.000 0.631 185 A CB -0.829 18.317 19.000 0.244 0.000 0.822 185 A HN 0.478 nan 8.150 nan 0.000 0.447 186 A N -0.753 122.106 122.820 0.065 0.000 1.873 186 A HA 0.003 4.323 4.320 -0.001 0.000 0.215 186 A C 2.110 179.670 177.584 -0.041 0.000 1.186 186 A CA 1.672 53.711 52.037 0.004 0.000 0.616 186 A CB -0.637 18.341 19.000 -0.036 0.000 0.823 186 A HN 0.807 nan 8.150 nan 0.000 0.442 187 L N -0.774 120.380 121.223 -0.116 0.000 2.191 187 L HA -0.085 4.254 4.340 -0.001 0.000 0.212 187 L C 2.312 178.905 176.870 -0.462 0.000 1.103 187 L CA 2.193 56.883 54.840 -0.251 0.000 0.769 187 L CB -0.394 41.504 42.059 -0.270 0.000 0.908 187 L HN 0.548 nan 8.230 nan 0.000 0.438 188 M N -1.326 118.019 119.600 -0.424 0.000 2.160 188 M HA -0.146 4.333 4.480 -0.001 0.000 0.264 188 M C 2.373 178.609 176.300 -0.106 0.000 1.073 188 M CA 1.312 56.351 55.300 -0.435 0.000 1.142 188 M CB -0.147 32.476 32.600 0.038 0.000 1.358 188 M HN 0.173 nan 8.290 nan 0.000 0.422 189 R N -0.594 119.930 120.500 0.040 0.000 2.117 189 R HA -0.199 4.141 4.340 -0.001 0.000 0.243 189 R C 2.058 178.369 176.300 0.019 0.000 1.143 189 R CA 1.911 58.045 56.100 0.056 0.000 0.968 189 R CB -0.580 29.725 30.300 0.008 0.000 0.863 189 R HN 0.413 nan 8.270 nan 0.000 0.444 190 F N 1.050 120.925 119.950 -0.126 0.000 2.163 190 F HA -0.091 4.435 4.527 -0.001 0.000 0.297 190 F C 2.127 177.868 175.800 -0.098 0.000 1.094 190 F CA 1.336 59.268 58.000 -0.113 0.000 1.290 190 F CB -0.107 38.799 39.000 -0.158 0.000 1.017 190 F HN -0.171 nan 8.300 nan 0.000 0.483 191 S N 0.126 115.742 115.700 -0.142 0.000 2.507 191 S HA -0.083 4.386 4.470 -0.001 0.000 0.235 191 S C 1.516 176.019 174.600 -0.161 0.000 0.988 191 S CA 1.173 59.254 58.200 -0.198 0.000 0.944 191 S CB -0.342 62.706 63.200 -0.254 0.000 0.762 191 S HN 0.415 nan 8.310 nan 0.000 0.526 192 M N 0.102 119.625 119.600 -0.128 0.000 2.412 192 M HA 0.259 4.739 4.480 -0.001 0.000 0.315 192 M C 0.977 177.233 176.300 -0.074 0.000 1.092 192 M CA -0.139 55.122 55.300 -0.065 0.000 0.974 192 M CB 0.696 33.295 32.600 -0.002 0.000 1.437 192 M HN 0.251 nan 8.290 nan 0.000 0.524 193 G N 2.400 111.114 108.800 -0.143 0.000 2.395 193 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.300 193 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.300 193 G C -0.281 174.582 174.900 -0.062 0.000 0.998 193 G CA 0.152 45.178 45.100 -0.122 0.000 1.046 193 G HN 0.501 nan 8.290 nan 0.000 0.513 194 L N 0.002 121.199 121.223 -0.044 0.000 2.297 194 L HA 0.327 4.667 4.340 -0.001 0.000 0.277 194 L C 0.739 177.585 176.870 -0.040 0.000 1.040 194 L CA -0.499 54.327 54.840 -0.024 0.000 0.867 194 L CB 1.133 43.199 42.059 0.012 0.000 1.244 194 L HN 0.062 nan 8.230 nan 0.000 0.433 195 K N 4.291 124.669 120.400 -0.036 0.000 2.142 195 K HA 0.299 4.619 4.320 -0.001 0.000 0.250 195 K C -0.562 176.008 176.600 -0.049 0.000 1.148 195 K CA -0.521 55.745 56.287 -0.036 0.000 1.040 195 K CB 0.457 32.943 32.500 -0.024 0.000 1.569 195 K HN 0.380 nan 8.250 nan 0.000 0.361 196 L N 2.171 123.345 121.223 -0.082 0.000 2.397 196 L HA 0.100 4.440 4.340 -0.001 0.000 0.271 196 L C 1.136 177.964 176.870 -0.070 0.000 1.148 196 L CA 0.344 55.127 54.840 -0.094 0.000 0.825 196 L CB 0.718 42.668 42.059 -0.181 0.000 1.117 196 L HN 0.523 nan 8.230 nan 0.000 0.456 197 S N 2.715 118.385 115.700 -0.051 0.000 2.632 197 S HA 0.381 4.851 4.470 -0.001 0.000 0.271 197 S C -1.813 172.764 174.600 -0.038 0.000 1.260 197 S CA -1.147 57.032 58.200 -0.036 0.000 1.010 197 S CB 1.347 64.533 63.200 -0.023 0.000 0.965 197 S HN 0.429 nan 8.310 nan 0.000 0.534 198 P HA -0.136 nan 4.420 nan 0.000 0.216 198 P C 1.694 178.982 177.300 -0.019 0.000 1.154 198 P CA 1.515 64.600 63.100 -0.025 0.000 0.865 198 P CB -0.095 31.595 31.700 -0.016 0.000 0.789 199 S N -1.280 114.412 115.700 -0.013 0.000 2.442 199 S HA -0.186 4.283 4.470 -0.001 0.000 0.236 199 S C 1.686 176.282 174.600 -0.006 0.000 1.007 199 S CA 1.287 59.483 58.200 -0.007 0.000 0.965 199 S CB -0.641 62.557 63.200 -0.004 0.000 0.773 199 S HN 0.209 nan 8.310 nan 0.000 0.504 200 E N 0.563 120.755 120.200 -0.015 0.000 2.042 200 E HA 0.035 4.384 4.350 -0.001 0.000 0.189 200 E C 2.158 178.750 176.600 -0.014 0.000 0.974 200 E CA 0.863 57.255 56.400 -0.012 0.000 0.806 200 E CB -0.314 29.371 29.700 -0.025 0.000 0.769 200 E HN 0.410 nan 8.360 nan 0.000 0.451 201 L N 1.375 122.570 121.223 -0.046 0.000 2.021 201 L HA -0.312 4.027 4.340 -0.001 0.000 0.215 201 L C 2.650 179.521 176.870 0.002 0.000 1.074 201 L CA 1.607 56.416 54.840 -0.052 0.000 0.760 201 L CB -0.585 41.427 42.059 -0.078 0.000 0.889 201 L HN 0.199 nan 8.230 nan 0.000 0.433 202 Q N -0.609 119.192 119.800 0.002 0.000 2.135 202 Q HA -0.245 4.095 4.340 -0.001 0.000 0.204 202 Q C 2.284 178.300 176.000 0.027 0.000 0.981 202 Q CA 1.300 57.112 55.803 0.015 0.000 0.856 202 Q CB -0.215 28.529 28.738 0.009 0.000 0.902 202 Q HN 0.383 nan 8.270 nan 0.000 0.425 203 R N 0.713 121.228 120.500 0.026 0.000 2.241 203 R HA -0.092 4.248 4.340 -0.001 0.000 0.224 203 R C 1.340 177.671 176.300 0.052 0.000 1.101 203 R CA 1.118 57.238 56.100 0.033 0.000 0.995 203 R CB 0.220 30.537 30.300 0.028 0.000 0.870 203 R HN 0.243 nan 8.270 nan 0.000 0.463 204 V N -3.205 116.752 119.914 0.072 0.000 3.085 204 V HA 0.241 4.361 4.120 -0.001 0.000 0.345 204 V C 1.472 177.633 176.094 0.112 0.000 1.397 204 V CA -0.385 61.982 62.300 0.112 0.000 1.165 204 V CB 0.303 32.241 31.823 0.193 0.000 1.153 204 V HN 0.107 nan 8.190 nan 0.000 0.495 205 R N 1.590 122.135 120.500 0.075 0.000 2.083 205 R HA -0.183 4.157 4.340 -0.001 0.000 0.237 205 R C 2.075 178.411 176.300 0.060 0.000 1.137 205 R CA 2.588 58.725 56.100 0.062 0.000 0.951 205 R CB -0.094 30.230 30.300 0.041 0.000 0.851 205 R HN 0.730 nan 8.270 nan 0.000 0.434 206 E N 0.163 120.398 120.200 0.059 0.000 2.110 206 E HA -0.184 4.166 4.350 -0.001 0.000 0.193 206 E C 2.083 178.726 176.600 0.072 0.000 0.988 206 E CA 1.350 57.784 56.400 0.057 0.000 0.804 206 E CB -0.137 29.599 29.700 0.059 0.000 0.745 206 E HN 0.459 nan 8.360 nan 0.000 0.458 207 I N 1.677 122.306 120.570 0.099 0.000 2.361 207 I HA -0.239 3.930 4.170 -0.001 0.000 0.251 207 I C 1.825 178.006 176.117 0.106 0.000 1.133 207 I CA 0.946 62.330 61.300 0.141 0.000 1.413 207 I CB -0.228 37.870 38.000 0.163 0.000 1.073 207 I HN 0.048 nan 8.210 nan 0.000 0.424 208 D N 1.035 121.493 120.400 0.097 0.000 2.123 208 D HA -0.082 4.557 4.640 -0.001 0.000 0.200 208 D C 2.276 178.585 176.300 0.015 0.000 0.976 208 D CA 1.445 55.490 54.000 0.075 0.000 0.831 208 D CB 0.054 40.920 40.800 0.110 0.000 0.974 208 D HN 0.322 nan 8.370 nan 0.000 0.469 209 A N 1.431 124.252 122.820 0.002 0.000 1.855 209 A HA -0.226 4.093 4.320 -0.001 0.000 0.215 209 A C 2.013 179.531 177.584 -0.110 0.000 1.191 209 A CA 1.913 53.920 52.037 -0.050 0.000 0.613 209 A CB -0.911 18.067 19.000 -0.036 0.000 0.829 209 A HN 0.237 nan 8.150 nan 0.000 0.442 210 N N -0.520 118.131 118.700 -0.082 0.000 2.137 210 N HA -0.206 4.534 4.740 -0.001 0.000 0.190 210 N C 1.690 177.107 175.510 -0.155 0.000 1.017 210 N CA 2.015 54.975 53.050 -0.150 0.000 0.859 210 N CB -0.711 37.790 38.487 0.022 0.000 1.002 210 N HN 0.502 nan 8.380 nan 0.000 0.428 211 C N -1.014 118.246 119.300 -0.068 0.000 2.476 211 C HA 0.063 4.523 4.460 -0.001 0.000 0.278 211 C C 2.970 177.941 174.990 -0.032 0.000 1.274 211 C CA 1.320 60.303 59.018 -0.058 0.000 1.713 211 C CB -1.642 26.045 27.740 -0.087 0.000 2.039 211 C HN 0.618 nan 8.230 nan 0.000 0.484 212 S N -0.040 115.624 115.700 -0.061 0.000 2.370 212 S HA -0.251 4.219 4.470 -0.001 0.000 0.226 212 S C 2.079 176.611 174.600 -0.113 0.000 1.033 212 S CA 2.198 60.361 58.200 -0.062 0.000 1.011 212 S CB -0.548 62.606 63.200 -0.078 0.000 0.852 212 S HN 0.747 nan 8.310 nan 0.000 0.457 213 K N -0.065 120.196 120.400 -0.232 0.000 2.026 213 K HA -0.175 4.145 4.320 -0.001 0.000 0.208 213 K C 2.355 178.721 176.600 -0.389 0.000 1.048 213 K CA 1.584 57.626 56.287 -0.409 0.000 0.929 213 K CB -0.445 31.623 32.500 -0.720 0.000 0.713 213 K HN 0.545 nan 8.250 nan 0.000 0.439 214 H N 1.007 119.851 119.070 -0.377 0.000 2.321 214 H HA -0.121 4.435 4.556 -0.001 0.000 0.300 214 H C 1.979 177.348 175.328 0.068 0.000 1.087 214 H CA 1.982 58.000 56.048 -0.051 0.000 1.319 214 H CB -0.120 29.686 29.762 0.072 0.000 1.379 214 H HN 0.182 nan 8.280 nan 0.000 0.501 215 L N -0.014 121.345 121.223 0.226 0.000 2.046 215 L HA -0.157 4.183 4.340 -0.001 0.000 0.208 215 L C 2.883 179.842 176.870 0.148 0.000 1.077 215 L CA 1.300 56.275 54.840 0.224 0.000 0.747 215 L CB -0.497 41.671 42.059 0.183 0.000 0.896 215 L HN 0.159 nan 8.230 nan 0.000 0.432 216 S N -0.382 115.362 115.700 0.073 0.000 2.368 216 S HA -0.130 4.340 4.470 -0.001 0.000 0.225 216 S C 2.065 176.737 174.600 0.119 0.000 1.030 216 S CA 1.207 59.459 58.200 0.086 0.000 0.999 216 S CB -0.238 62.967 63.200 0.009 0.000 0.844 216 S HN 0.159 nan 8.310 nan 0.000 0.459 217 V N 1.657 121.626 119.914 0.091 0.000 2.358 217 V HA -0.125 3.995 4.120 -0.001 0.000 0.246 217 V C 2.325 178.415 176.094 -0.006 0.000 1.047 217 V CA 1.313 63.675 62.300 0.104 0.000 1.035 217 V CB -0.786 31.169 31.823 0.220 0.000 0.658 217 V HN 0.334 nan 8.190 nan 0.000 0.452 218 V N 0.768 120.663 119.914 -0.033 0.000 2.332 218 V HA -0.328 3.791 4.120 -0.001 0.000 0.248 218 V C 2.084 178.269 176.094 0.151 0.000 1.055 218 V CA 2.541 64.820 62.300 -0.037 0.000 1.038 218 V CB -1.139 30.734 31.823 0.083 0.000 0.651 218 V HN 0.645 nan 8.190 nan 0.000 0.450 219 N N 0.013 118.846 118.700 0.222 0.000 2.084 219 N HA -0.193 4.546 4.740 -0.001 0.000 0.190 219 N C 1.566 177.113 175.510 0.062 0.000 1.030 219 N CA 1.467 54.697 53.050 0.301 0.000 0.849 219 N CB -0.222 38.472 38.487 0.345 0.000 1.012 219 N HN 0.472 nan 8.380 nan 0.000 0.423 220 D N 1.217 121.642 120.400 0.042 0.000 2.116 220 D HA -0.143 4.497 4.640 -0.001 0.000 0.193 220 D C 2.000 178.243 176.300 -0.095 0.000 0.998 220 D CA 0.843 54.833 54.000 -0.017 0.000 0.836 220 D CB -0.411 40.404 40.800 0.026 0.000 0.951 220 D HN 0.294 nan 8.370 nan 0.000 0.449 221 I N -0.154 120.313 120.570 -0.172 0.000 2.118 221 I HA -0.331 3.839 4.170 -0.001 0.000 0.241 221 I C 2.126 178.034 176.117 -0.348 0.000 1.070 221 I CA 1.418 62.510 61.300 -0.347 0.000 1.327 221 I CB -0.358 37.263 38.000 -0.631 0.000 1.034 221 I HN 0.063 nan 8.210 nan 0.000 0.405 222 Y N 0.140 120.376 120.300 -0.106 0.000 2.519 222 Y HA -0.087 4.463 4.550 -0.001 0.000 0.287 222 Y C 2.674 178.444 175.900 -0.216 0.000 1.128 222 Y CA 0.908 58.978 58.100 -0.050 0.000 1.282 222 Y CB -0.088 38.439 38.460 0.112 0.000 1.027 222 Y HN 0.214 nan 8.280 nan 0.000 0.551 223 S N -1.687 113.770 115.700 -0.405 0.000 2.556 223 S HA -0.089 4.380 4.470 -0.001 0.000 0.216 223 S C 1.624 176.057 174.600 -0.279 0.000 0.970 223 S CA -0.291 57.495 58.200 -0.690 0.000 0.912 223 S CB -0.702 61.815 63.200 -1.139 0.000 0.790 223 S HN 0.457 nan 8.310 nan 0.000 0.504 224 Y N 3.502 123.652 120.300 -0.250 0.000 2.053 224 Y HA -0.214 4.335 4.550 -0.001 0.000 0.277 224 Y C 2.232 178.030 175.900 -0.169 0.000 1.159 224 Y CA 2.391 60.376 58.100 -0.191 0.000 1.125 224 Y CB -0.544 37.819 38.460 -0.162 0.000 0.969 224 Y HN 0.196 nan 8.280 nan 0.000 0.492 225 E N 0.585 120.668 120.200 -0.194 0.000 2.048 225 E HA -0.319 4.030 4.350 -0.001 0.000 0.202 225 E C 2.110 178.529 176.600 -0.300 0.000 1.021 225 E CA 1.885 58.146 56.400 -0.231 0.000 0.825 225 E CB -0.761 28.910 29.700 -0.049 0.000 0.756 225 E HN 0.381 nan 8.360 nan 0.000 0.454 226 K N 1.351 121.613 120.400 -0.230 0.000 2.000 226 K HA -0.221 4.098 4.320 -0.001 0.000 0.218 226 K C 1.999 178.190 176.600 -0.681 0.000 1.053 226 K CA 2.169 58.293 56.287 -0.271 0.000 0.946 226 K CB -0.334 32.094 32.500 -0.120 0.000 0.723 226 K HN 0.142 nan 8.250 nan 0.000 0.446 227 E N 0.016 119.858 120.200 -0.597 0.000 2.171 227 E HA -0.179 4.170 4.350 -0.001 0.000 0.197 227 E C 0.406 176.551 176.600 -0.759 0.000 0.997 227 E CA 0.617 56.608 56.400 -0.682 0.000 0.810 227 E CB -0.249 29.241 29.700 -0.350 0.000 0.738 227 E HN 0.320 nan 8.360 nan 0.000 0.467 228 L N 1.962 122.790 121.223 -0.657 0.000 2.462 228 L HA 0.010 4.350 4.340 -0.001 0.000 0.283 228 L C -0.330 176.418 176.870 -0.203 0.000 1.166 228 L CA 0.173 54.730 54.840 -0.470 0.000 0.964 228 L CB -0.332 41.321 42.059 -0.678 0.000 1.294 228 L HN 0.268 nan 8.230 nan 0.000 0.449 229 Y N 0.438 120.677 120.300 -0.102 0.000 3.159 229 Y HA 0.185 4.735 4.550 -0.001 0.000 0.294 229 Y C -0.233 175.649 175.900 -0.030 0.000 1.027 229 Y CA -0.709 57.358 58.100 -0.055 0.000 1.298 229 Y CB -0.237 38.201 38.460 -0.037 0.000 1.336 229 Y HN 0.344 nan 8.280 nan 0.000 0.597 242 C N 2.375 121.709 119.300 0.056 0.000 2.485 242 C HA 0.580 5.040 4.460 -0.001 0.000 0.408 242 C C 0.736 175.779 174.990 0.088 0.000 1.034 242 C CA 0.837 59.915 59.018 0.101 0.000 1.267 242 C CB -1.436 26.426 27.740 0.204 0.000 1.703 242 C HN 0.760 nan 8.230 nan 0.000 0.530 243 T N 1.378 115.816 114.554 -0.194 0.000 2.923 243 T HA 0.311 4.661 4.350 -0.001 0.000 0.311 243 T C 0.989 175.307 174.700 -0.636 0.000 1.183 243 T CA 0.149 62.070 62.100 -0.298 0.000 1.020 243 T CB 1.438 70.292 68.868 -0.025 0.000 1.165 243 T HN 0.612 nan 8.240 nan 0.000 0.482 244 S N 2.605 117.896 115.700 -0.681 0.000 2.419 244 S HA -0.082 4.388 4.470 -0.001 0.000 0.233 244 S C 1.903 176.344 174.600 -0.266 0.000 1.016 244 S CA 1.499 59.426 58.200 -0.455 0.000 0.974 244 S CB -0.660 62.510 63.200 -0.050 0.000 0.786 244 S HN 0.552 nan 8.310 nan 0.000 0.492 245 V N 2.088 121.851 119.914 -0.251 0.000 2.270 245 V HA -0.188 3.932 4.120 -0.001 0.000 0.245 245 V C 2.959 178.852 176.094 -0.336 0.000 1.043 245 V CA 2.160 64.257 62.300 -0.338 0.000 1.014 245 V CB -0.983 30.515 31.823 -0.540 0.000 0.645 245 V HN 0.594 nan 8.190 nan 0.000 0.447 246 Q N -0.334 119.332 119.800 -0.224 0.000 2.084 246 Q HA -0.179 4.161 4.340 -0.001 0.000 0.202 246 Q C 2.262 178.190 176.000 -0.121 0.000 0.978 246 Q CA 1.869 57.607 55.803 -0.108 0.000 0.844 246 Q CB -0.135 28.630 28.738 0.044 0.000 0.898 246 Q HN 0.641 nan 8.270 nan 0.000 0.426 247 I N 0.519 120.991 120.570 -0.164 0.000 2.127 247 I HA -0.294 3.876 4.170 -0.001 0.000 0.241 247 I C 2.352 178.409 176.117 -0.102 0.000 1.075 247 I CA 0.804 62.022 61.300 -0.137 0.000 1.334 247 I CB -0.317 37.566 38.000 -0.196 0.000 1.040 247 I HN 0.321 nan 8.210 nan 0.000 0.405 248 L N 1.200 122.354 121.223 -0.116 0.000 2.141 248 L HA -0.087 4.253 4.340 -0.001 0.000 0.209 248 L C 2.478 179.295 176.870 -0.089 0.000 1.094 248 L CA 1.931 56.720 54.840 -0.085 0.000 0.763 248 L CB -0.793 41.214 42.059 -0.087 0.000 0.908 248 L HN 0.174 nan 8.230 nan 0.000 0.437 249 A N -1.065 121.683 122.820 -0.119 0.000 1.933 249 A HA -0.230 4.089 4.320 -0.001 0.000 0.218 249 A C 2.174 179.717 177.584 -0.069 0.000 1.175 249 A CA 1.789 53.761 52.037 -0.108 0.000 0.628 249 A CB -0.451 18.461 19.000 -0.147 0.000 0.814 249 A HN 0.666 nan 8.150 nan 0.000 0.444 250 Q N -0.759 119.005 119.800 -0.060 0.000 2.137 250 Q HA -0.102 4.237 4.340 -0.001 0.000 0.198 250 Q C 1.870 177.851 176.000 -0.031 0.000 0.960 250 Q CA 1.285 57.065 55.803 -0.037 0.000 0.847 250 Q CB -0.102 28.618 28.738 -0.030 0.000 0.915 250 Q HN 0.746 nan 8.270 nan 0.000 0.448 251 E N 0.515 120.695 120.200 -0.033 0.000 2.107 251 E HA -0.077 4.273 4.350 -0.001 0.000 0.191 251 E C 1.676 178.262 176.600 -0.023 0.000 0.982 251 E CA 0.878 57.264 56.400 -0.022 0.000 0.809 251 E CB 0.069 29.759 29.700 -0.017 0.000 0.756 251 E HN 0.280 nan 8.360 nan 0.000 0.459 252 A N 1.010 123.810 122.820 -0.032 0.000 2.147 252 A HA -0.032 4.288 4.320 -0.001 0.000 0.211 252 A C 0.410 177.976 177.584 -0.031 0.000 1.160 252 A CA 0.499 52.517 52.037 -0.032 0.000 0.781 252 A CB 0.255 19.230 19.000 -0.041 0.000 0.842 252 A HN 0.215 nan 8.150 nan 0.000 0.475 253 D N -1.037 119.344 120.400 -0.033 0.000 2.760 253 D HA -0.112 4.528 4.640 -0.001 0.000 0.244 253 D C -0.170 176.110 176.300 -0.032 0.000 1.123 253 D CA 0.964 54.947 54.000 -0.028 0.000 0.719 253 D CB -1.693 39.095 40.800 -0.020 0.000 1.045 253 D HN 1.052 nan 8.370 nan 0.000 0.426 254 V N -2.182 117.706 119.914 -0.043 0.000 3.167 254 V HA 0.896 5.016 4.120 -0.001 0.000 0.310 254 V C 0.948 177.007 176.094 -0.058 0.000 1.207 254 V CA -0.175 62.097 62.300 -0.047 0.000 1.059 254 V CB 1.534 33.325 31.823 -0.054 0.000 1.079 254 V HN 0.389 nan 8.190 nan 0.000 0.446 255 T N -0.964 113.556 114.554 -0.056 0.000 2.813 255 T HA 0.534 4.883 4.350 -0.001 0.000 0.297 255 T C 1.380 176.010 174.700 -0.116 0.000 1.036 255 T CA 0.365 62.428 62.100 -0.062 0.000 1.044 255 T CB 1.038 69.880 68.868 -0.043 0.000 0.993 255 T HN 1.757 nan 8.240 nan 0.000 0.535 256 A N 0.715 123.443 122.820 -0.153 0.000 1.933 256 A HA -0.071 4.249 4.320 -0.001 0.000 0.218 256 A C 2.382 179.800 177.584 -0.277 0.000 1.175 256 A CA 1.280 53.114 52.037 -0.338 0.000 0.628 256 A CB -0.860 17.833 19.000 -0.513 0.000 0.814 256 A HN 0.884 nan 8.150 nan 0.000 0.444 257 E N 0.015 120.124 120.200 -0.152 0.000 2.038 257 E HA -0.160 4.190 4.350 -0.001 0.000 0.195 257 E C 2.417 178.955 176.600 -0.102 0.000 1.000 257 E CA 1.381 57.715 56.400 -0.108 0.000 0.803 257 E CB -0.739 28.930 29.700 -0.053 0.000 0.750 257 E HN 0.542 nan 8.360 nan 0.000 0.448 258 A N 1.330 124.098 122.820 -0.088 0.000 1.908 258 A HA -0.155 4.165 4.320 -0.001 0.000 0.218 258 A C 2.411 179.940 177.584 -0.092 0.000 1.181 258 A CA 2.391 54.384 52.037 -0.074 0.000 0.627 258 A CB -0.654 18.309 19.000 -0.062 0.000 0.818 258 A HN 0.280 nan 8.150 nan 0.000 0.445 259 A N -0.306 122.435 122.820 -0.131 0.000 1.933 259 A HA -0.163 4.157 4.320 -0.001 0.000 0.218 259 A C 2.103 179.593 177.584 -0.156 0.000 1.175 259 A CA 1.799 53.746 52.037 -0.149 0.000 0.628 259 A CB -0.401 18.478 19.000 -0.201 0.000 0.814 259 A HN 0.574 nan 8.150 nan 0.000 0.444 260 K N -0.541 119.750 120.400 -0.182 0.000 2.026 260 K HA -0.120 4.200 4.320 -0.001 0.000 0.208 260 K C 2.297 178.855 176.600 -0.070 0.000 1.048 260 K CA 1.407 57.584 56.287 -0.182 0.000 0.929 260 K CB -0.225 32.147 32.500 -0.214 0.000 0.713 260 K HN 0.398 nan 8.250 nan 0.000 0.439 261 R N 0.622 121.106 120.500 -0.027 0.000 2.091 261 R HA -0.130 4.210 4.340 -0.001 0.000 0.238 261 R C 2.357 178.670 176.300 0.021 0.000 1.136 261 R CA 1.461 57.581 56.100 0.033 0.000 0.959 261 R CB -0.614 29.682 30.300 -0.005 0.000 0.856 261 R HN 0.032 nan 8.270 nan 0.000 0.437 262 V N 1.598 121.492 119.914 -0.032 0.000 2.307 262 V HA -0.221 3.898 4.120 -0.001 0.000 0.245 262 V C 2.375 178.430 176.094 -0.064 0.000 1.045 262 V CA 1.638 63.906 62.300 -0.052 0.000 1.024 262 V CB -0.453 31.329 31.823 -0.068 0.000 0.651 262 V HN 0.267 nan 8.190 nan 0.000 0.449 263 L N -1.382 119.797 121.223 -0.073 0.000 2.127 263 L HA -0.204 4.136 4.340 -0.001 0.000 0.211 263 L C 2.335 179.173 176.870 -0.054 0.000 1.089 263 L CA 1.788 56.573 54.840 -0.091 0.000 0.757 263 L CB -0.525 41.474 42.059 -0.101 0.000 0.899 263 L HN 0.270 nan 8.230 nan 0.000 0.434 264 F N -0.514 119.367 119.950 -0.116 0.000 2.102 264 F HA -0.254 4.272 4.527 -0.001 0.000 0.298 264 F C 2.404 178.135 175.800 -0.116 0.000 1.105 264 F CA 0.979 58.923 58.000 -0.092 0.000 1.239 264 F CB 0.075 39.030 39.000 -0.075 0.000 0.991 264 F HN -0.236 nan 8.300 nan 0.000 0.474 265 V N 0.292 120.259 119.914 0.088 0.000 2.392 265 V HA -0.399 3.720 4.120 -0.001 0.000 0.249 265 V C 2.224 178.234 176.094 -0.140 0.000 1.059 265 V CA 2.086 64.362 62.300 -0.040 0.000 1.051 265 V CB -0.533 31.249 31.823 -0.069 0.000 0.658 265 V HN 0.430 nan 8.190 nan 0.000 0.455 266 M N -0.960 118.495 119.600 -0.241 0.000 2.159 266 M HA -0.222 4.257 4.480 -0.001 0.000 0.263 266 M C 2.184 178.032 176.300 -0.754 0.000 1.063 266 M CA 1.990 56.944 55.300 -0.578 0.000 1.110 266 M CB -0.343 31.843 32.600 -0.690 0.000 1.374 266 M HN 0.473 nan 8.290 nan 0.000 0.411 267 C N 0.079 119.207 119.300 -0.287 0.000 2.440 267 C HA -0.070 4.390 4.460 -0.001 0.000 0.278 267 C C 2.579 177.694 174.990 0.209 0.000 1.295 267 C CA 0.543 59.644 59.018 0.139 0.000 1.738 267 C CB -1.255 26.569 27.740 0.139 0.000 1.987 267 C HN 0.517 nan 8.230 nan 0.000 0.492 268 R N 1.159 121.687 120.500 0.047 0.000 2.115 268 R HA -0.044 4.296 4.340 -0.001 0.000 0.230 268 R C 1.919 178.190 176.300 -0.048 0.000 1.111 268 R CA 0.974 57.065 56.100 -0.015 0.000 0.976 268 R CB -0.729 29.534 30.300 -0.063 0.000 0.870 268 R HN 0.585 nan 8.270 nan 0.000 0.445 269 E N -0.567 119.562 120.200 -0.120 0.000 2.106 269 E HA -0.147 4.203 4.350 -0.001 0.000 0.192 269 E C 1.897 178.509 176.600 0.020 0.000 0.984 269 E CA 0.617 56.945 56.400 -0.120 0.000 0.806 269 E CB -0.133 29.415 29.700 -0.253 0.000 0.750 269 E HN 0.360 nan 8.360 nan 0.000 0.458 270 W N 1.515 122.870 121.300 0.092 0.000 2.402 270 W HA -0.051 4.609 4.660 -0.000 0.000 0.286 270 W C 1.933 178.519 176.519 0.112 0.000 1.221 270 W CA 0.510 57.933 57.345 0.131 0.000 1.257 270 W CB -0.617 28.968 29.460 0.207 0.000 1.120 270 W HN 0.251 nan 8.180 nan 0.000 0.551 271 E N 0.048 120.386 120.200 0.229 0.000 2.047 271 E HA -0.208 4.141 4.350 -0.001 0.000 0.191 271 E C 2.117 178.737 176.600 0.032 0.000 0.987 271 E CA 1.268 57.630 56.400 -0.064 0.000 0.799 271 E CB -0.589 28.785 29.700 -0.543 0.000 0.752 271 E HN 0.031 nan 8.360 nan 0.000 0.449 272 L N 1.390 122.621 121.223 0.014 0.000 2.083 272 L HA -0.146 4.193 4.340 -0.001 0.000 0.209 272 L C 2.254 179.184 176.870 0.100 0.000 1.083 272 L CA 1.704 56.567 54.840 0.038 0.000 0.752 272 L CB -0.310 41.752 42.059 0.004 0.000 0.899 272 L HN -0.072 nan 8.230 nan 0.000 0.433 273 R N -1.659 118.932 120.500 0.151 0.000 2.092 273 R HA -0.238 4.102 4.340 -0.001 0.000 0.231 273 R C 2.431 178.841 176.300 0.182 0.000 1.119 273 R CA 1.487 57.687 56.100 0.168 0.000 0.970 273 R CB -0.478 29.963 30.300 0.236 0.000 0.864 273 R HN 0.634 nan 8.270 nan 0.000 0.440 274 H N 0.729 119.889 119.070 0.151 0.000 2.290 274 H HA -0.139 4.416 4.556 -0.001 0.000 0.298 274 H C 1.940 177.341 175.328 0.121 0.000 1.087 274 H CA 2.554 58.687 56.048 0.143 0.000 1.291 274 H CB -0.177 29.708 29.762 0.206 0.000 1.369 274 H HN 0.327 nan 8.280 nan 0.000 0.492 275 Q N -0.086 119.739 119.800 0.041 0.000 2.112 275 Q HA -0.155 4.184 4.340 -0.001 0.000 0.206 275 Q C 2.634 178.597 176.000 -0.061 0.000 0.987 275 Q CA 1.810 57.588 55.803 -0.041 0.000 0.858 275 Q CB -0.149 28.646 28.738 0.094 0.000 0.905 275 Q HN 0.499 nan 8.270 nan 0.000 0.420 276 L N 0.256 121.477 121.223 -0.003 0.000 2.093 276 L HA -0.176 4.164 4.340 -0.001 0.000 0.208 276 L C 2.257 179.118 176.870 -0.015 0.000 1.085 276 L CA 0.823 55.664 54.840 0.002 0.000 0.755 276 L CB -0.375 41.702 42.059 0.030 0.000 0.904 276 L HN 0.261 nan 8.230 nan 0.000 0.435 277 L N -0.983 120.226 121.223 -0.023 0.000 2.275 277 L HA -0.138 4.201 4.340 -0.001 0.000 0.215 277 L C 2.315 179.145 176.870 -0.066 0.000 1.119 277 L CA 0.436 55.264 54.840 -0.020 0.000 0.790 277 L CB -0.288 41.782 42.059 0.018 0.000 0.919 277 L HN 0.109 nan 8.230 nan 0.000 0.443 278 V N -0.331 119.495 119.914 -0.147 0.000 2.331 278 V HA -0.125 3.995 4.120 -0.001 0.000 0.242 278 V C 2.681 178.735 176.094 -0.067 0.000 1.034 278 V CA 1.576 63.788 62.300 -0.146 0.000 1.027 278 V CB -0.633 31.041 31.823 -0.248 0.000 0.667 278 V HN 0.415 nan 8.190 nan 0.000 0.457 279 A N 0.550 123.338 122.820 -0.053 0.000 1.877 279 A HA -0.256 4.064 4.320 -0.001 0.000 0.216 279 A C 2.286 179.863 177.584 -0.012 0.000 1.186 279 A CA 2.193 54.216 52.037 -0.024 0.000 0.620 279 A CB -0.588 18.403 19.000 -0.015 0.000 0.822 279 A HN 0.426 nan 8.150 nan 0.000 0.443 280 R N -0.494 120.000 120.500 -0.010 0.000 2.139 280 R HA -0.119 4.220 4.340 -0.001 0.000 0.243 280 R C 1.773 178.075 176.300 0.003 0.000 1.145 280 R CA 1.566 57.666 56.100 0.001 0.000 0.976 280 R CB -0.929 29.375 30.300 0.007 0.000 0.866 280 R HN 0.434 nan 8.270 nan 0.000 0.449 281 L N 0.149 121.371 121.223 -0.001 0.000 2.131 281 L HA -0.082 4.258 4.340 -0.001 0.000 0.210 281 L C 1.976 178.851 176.870 0.007 0.000 1.092 281 L CA 2.163 57.007 54.840 0.006 0.000 0.759 281 L CB -0.444 41.620 42.059 0.007 0.000 0.903 281 L HN 0.420 nan 8.230 nan 0.000 0.435 282 S N -1.795 113.907 115.700 0.002 0.000 2.456 282 S HA 0.135 4.604 4.470 -0.001 0.000 0.224 282 S C 2.081 176.684 174.600 0.005 0.000 1.035 282 S CA 0.306 58.508 58.200 0.004 0.000 0.940 282 S CB -0.515 62.686 63.200 0.002 0.000 0.799 282 S HN 0.352 nan 8.310 nan 0.000 0.508 283 A N 3.003 125.825 122.820 0.004 0.000 1.902 283 A HA -0.093 4.226 4.320 -0.001 0.000 0.217 283 A C 1.986 179.574 177.584 0.006 0.000 1.181 283 A CA 1.391 53.431 52.037 0.005 0.000 0.623 283 A CB -0.709 18.293 19.000 0.005 0.000 0.818 283 A HN 0.848 nan 8.150 nan 0.000 0.443 284 E N -0.839 119.365 120.200 0.007 0.000 2.335 284 E HA 0.407 4.757 4.350 -0.001 0.000 0.191 284 E C 0.342 176.947 176.600 0.009 0.000 1.077 284 E CA 0.150 56.555 56.400 0.009 0.000 1.010 284 E CB -0.583 29.123 29.700 0.010 0.000 1.141 284 E HN 0.704 nan 8.360 nan 0.000 0.452 285 G N 1.674 110.479 108.800 0.008 0.000 2.594 285 G HA2 -0.060 3.900 3.960 -0.001 0.000 0.422 285 G HA3 -0.060 3.900 3.960 -0.001 0.000 0.422 285 G C -0.289 174.616 174.900 0.009 0.000 1.190 285 G CA -0.960 44.145 45.100 0.008 0.000 1.234 285 G HN 0.174 nan 8.290 nan 0.000 0.584 286 L N 1.089 122.317 121.223 0.008 0.000 2.586 286 L HA 0.049 4.389 4.340 -0.001 0.000 0.307 286 L C 0.576 177.452 176.870 0.011 0.000 1.274 286 L CA 0.522 55.367 54.840 0.008 0.000 0.857 286 L CB 0.274 42.337 42.059 0.007 0.000 1.099 286 L HN 0.413 nan 8.230 nan 0.000 0.525 287 E N 0.855 121.063 120.200 0.013 0.000 2.212 287 E HA 0.254 4.604 4.350 -0.001 0.000 0.268 287 E C -0.133 176.479 176.600 0.020 0.000 0.902 287 E CA -0.500 55.911 56.400 0.018 0.000 0.779 287 E CB 1.694 31.409 29.700 0.025 0.000 1.172 287 E HN 0.669 nan 8.360 nan 0.000 0.409 288 T N -0.112 114.453 114.554 0.018 0.000 2.848 288 T HA -0.037 4.313 4.350 -0.001 0.000 0.340 288 T C -1.709 173.005 174.700 0.024 0.000 1.091 288 T CA -0.689 61.421 62.100 0.017 0.000 1.123 288 T CB 0.087 68.963 68.868 0.012 0.000 1.042 288 T HN 0.139 nan 8.240 nan 0.000 0.544 289 P HA 0.014 nan 4.420 nan 0.000 0.218 289 P C 1.813 179.135 177.300 0.037 0.000 1.148 289 P CA 1.352 64.467 63.100 0.025 0.000 0.822 289 P CB -0.445 31.264 31.700 0.016 0.000 0.784 290 G N -0.014 108.805 108.800 0.031 0.000 2.453 290 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.215 290 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.215 290 G C 1.481 176.430 174.900 0.083 0.000 1.201 290 G CA 0.628 45.751 45.100 0.039 0.000 0.784 290 G HN 0.210 nan 8.290 nan 0.000 0.545 291 L N 0.748 122.017 121.223 0.077 0.000 2.017 291 L HA -0.070 4.270 4.340 -0.001 0.000 0.208 291 L C 3.470 180.426 176.870 0.143 0.000 1.073 291 L CA 1.041 55.961 54.840 0.132 0.000 0.745 291 L CB -0.549 41.563 42.059 0.089 0.000 0.894 291 L HN 0.318 nan 8.230 nan 0.000 0.432 292 A N 0.095 122.967 122.820 0.086 0.000 1.948 292 A HA -0.243 4.077 4.320 -0.001 0.000 0.220 292 A C 2.479 180.110 177.584 0.078 0.000 1.177 292 A CA 2.094 54.170 52.037 0.065 0.000 0.636 292 A CB -0.654 18.371 19.000 0.042 0.000 0.815 292 A HN 0.453 nan 8.150 nan 0.000 0.449 293 A N -1.880 120.998 122.820 0.096 0.000 1.898 293 A HA 0.045 4.365 4.320 -0.001 0.000 0.214 293 A C 2.128 179.798 177.584 0.144 0.000 1.183 293 A CA 1.442 53.539 52.037 0.101 0.000 0.622 293 A CB -0.775 18.276 19.000 0.084 0.000 0.824 293 A HN 0.671 nan 8.150 nan 0.000 0.444 294 Y N 0.260 120.587 120.300 0.045 0.000 2.128 294 Y HA -0.179 4.371 4.550 -0.000 0.000 0.284 294 Y C 2.423 178.370 175.900 0.079 0.000 1.154 294 Y CA 1.887 60.020 58.100 0.055 0.000 1.149 294 Y CB -0.639 37.846 38.460 0.043 0.000 0.976 294 Y HN 0.086 nan 8.280 nan 0.000 0.505 295 V N 0.656 120.591 119.914 0.035 0.000 2.469 295 V HA -0.291 3.829 4.120 -0.001 0.000 0.251 295 V C 2.282 178.378 176.094 0.002 0.000 1.064 295 V CA 2.581 64.875 62.300 -0.009 0.000 1.066 295 V CB -0.505 31.355 31.823 0.062 0.000 0.667 295 V HN 0.649 nan 8.190 nan 0.000 0.461 296 E N -0.599 119.610 120.200 0.015 0.000 2.076 296 E HA -0.078 4.272 4.350 -0.001 0.000 0.190 296 E C 2.177 178.826 176.600 0.082 0.000 0.979 296 E CA 0.986 57.404 56.400 0.031 0.000 0.807 296 E CB -0.413 29.350 29.700 0.105 0.000 0.761 296 E HN 0.642 nan 8.360 nan 0.000 0.454 297 G N 1.642 110.482 108.800 0.066 0.000 2.440 297 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.218 297 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.218 297 G C 1.604 176.504 174.900 -0.000 0.000 1.154 297 G CA 0.644 45.805 45.100 0.101 0.000 0.767 297 G HN 0.198 nan 8.290 nan 0.000 0.552 298 L N 0.045 121.140 121.223 -0.214 0.000 2.042 298 L HA -0.099 4.241 4.340 -0.001 0.000 0.210 298 L C 2.790 179.479 176.870 -0.302 0.000 1.076 298 L CA 1.567 56.247 54.840 -0.267 0.000 0.749 298 L CB -0.381 41.456 42.059 -0.370 0.000 0.893 298 L HN 0.362 nan 8.230 nan 0.000 0.432 299 E N -0.328 119.627 120.200 -0.409 0.000 2.118 299 E HA -0.251 4.098 4.350 -0.001 0.000 0.195 299 E C 2.138 178.366 176.600 -0.621 0.000 0.992 299 E CA 1.491 57.454 56.400 -0.729 0.000 0.804 299 E CB -0.080 29.090 29.700 -0.883 0.000 0.741 299 E HN 0.501 nan 8.360 nan 0.000 0.458 300 Y N 0.731 120.859 120.300 -0.287 0.000 2.314 300 Y HA -0.113 4.437 4.550 -0.001 0.000 0.293 300 Y C 2.500 178.299 175.900 -0.169 0.000 1.129 300 Y CA 1.143 59.127 58.100 -0.194 0.000 1.201 300 Y CB 0.055 38.441 38.460 -0.123 0.000 0.999 300 Y HN 0.088 nan 8.280 nan 0.000 0.541 301 Q N -0.376 119.421 119.800 -0.004 0.000 2.084 301 Q HA -0.207 4.133 4.340 -0.001 0.000 0.202 301 Q C 2.213 178.175 176.000 -0.063 0.000 0.978 301 Q CA 1.609 57.392 55.803 -0.034 0.000 0.844 301 Q CB -0.238 28.548 28.738 0.079 0.000 0.898 301 Q HN 0.567 nan 8.270 nan 0.000 0.426 302 M N 0.587 120.155 119.600 -0.053 0.000 2.065 302 M HA -0.197 4.283 4.480 -0.001 0.000 0.259 302 M C 2.579 178.957 176.300 0.131 0.000 1.071 302 M CA 1.990 57.307 55.300 0.029 0.000 1.109 302 M CB -0.520 31.958 32.600 -0.203 0.000 1.313 302 M HN 0.232 nan 8.290 nan 0.000 0.408 303 S N -0.026 115.723 115.700 0.083 0.000 2.402 303 S HA -0.052 4.417 4.470 -0.001 0.000 0.229 303 S C 2.012 176.629 174.600 0.029 0.000 1.021 303 S CA 1.099 59.372 58.200 0.121 0.000 0.974 303 S CB -1.285 61.971 63.200 0.094 0.000 0.800 303 S HN 0.547 nan 8.310 nan 0.000 0.484 304 G N 2.432 111.176 108.800 -0.094 0.000 2.433 304 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.216 304 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.216 304 G C 1.425 176.106 174.900 -0.364 0.000 1.186 304 G CA 0.968 45.903 45.100 -0.274 0.000 0.779 304 G HN 0.625 nan 8.290 nan 0.000 0.543 305 N N 0.576 119.038 118.700 -0.397 0.000 2.149 305 N HA -0.139 4.601 4.740 -0.001 0.000 0.188 305 N C 2.022 177.656 175.510 0.207 0.000 1.019 305 N CA 1.913 54.914 53.050 -0.081 0.000 0.857 305 N CB -0.294 38.304 38.487 0.185 0.000 0.997 305 N HN 0.547 nan 8.380 nan 0.000 0.426 306 E N -0.723 119.590 120.200 0.187 0.000 2.051 306 E HA -0.190 4.160 4.350 -0.001 0.000 0.192 306 E C 1.866 178.521 176.600 0.093 0.000 0.991 306 E CA 1.024 57.560 56.400 0.226 0.000 0.799 306 E CB -0.226 29.658 29.700 0.307 0.000 0.748 306 E HN 0.361 nan 8.360 nan 0.000 0.449 307 L N 0.177 121.439 121.223 0.064 0.000 2.046 307 L HA -0.124 4.215 4.340 -0.001 0.000 0.208 307 L C 1.991 178.858 176.870 -0.005 0.000 1.077 307 L CA 1.996 56.840 54.840 0.007 0.000 0.747 307 L CB -0.850 41.215 42.059 0.011 0.000 0.896 307 L HN 0.397 nan 8.230 nan 0.000 0.432 308 W N 0.274 121.500 121.300 -0.124 0.000 2.332 308 W HA -0.229 4.431 4.660 -0.000 0.000 0.321 308 W C 2.633 179.087 176.519 -0.108 0.000 1.219 308 W CA 2.388 59.680 57.345 -0.088 0.000 1.277 308 W CB -0.667 28.792 29.460 -0.001 0.000 1.161 308 W HN 0.151 nan 8.180 nan 0.000 0.476 309 S N 0.310 116.026 115.700 0.026 0.000 2.402 309 S HA -0.313 4.156 4.470 -0.001 0.000 0.233 309 S C 1.529 175.806 174.600 -0.538 0.000 1.030 309 S CA 1.904 60.011 58.200 -0.155 0.000 1.003 309 S CB -0.554 62.795 63.200 0.249 0.000 0.813 309 S HN 0.527 nan 8.310 nan 0.000 0.477 310 Q N 0.042 119.436 119.800 -0.677 0.000 2.432 310 Q HA 0.028 4.367 4.340 -0.001 0.000 0.205 310 Q C 1.897 177.691 176.000 -0.344 0.000 0.945 310 Q CA 1.305 56.694 55.803 -0.689 0.000 0.924 310 Q CB 0.029 28.472 28.738 -0.492 0.000 1.016 310 Q HN 0.783 nan 8.270 nan 0.000 0.503 311 T N -4.761 109.567 114.554 -0.375 0.000 3.057 311 T HA 0.025 4.375 4.350 -0.001 0.000 0.254 311 T C 1.055 175.510 174.700 -0.408 0.000 0.965 311 T CA -0.021 61.897 62.100 -0.304 0.000 0.978 311 T CB -0.100 68.640 68.868 -0.213 0.000 1.169 311 T HN -0.024 nan 8.240 nan 0.000 0.489 312 T N 2.531 116.630 114.554 -0.759 0.000 2.849 312 T HA 0.131 4.481 4.350 -0.001 0.000 0.289 312 T C 1.144 175.537 174.700 -0.511 0.000 1.010 312 T CA 0.013 61.601 62.100 -0.853 0.000 1.161 312 T CB -0.236 67.498 68.868 -1.891 0.000 0.989 312 T HN 0.318 nan 8.240 nan 0.000 0.523 313 L N 4.346 125.401 121.223 -0.280 0.000 2.456 313 L HA 0.030 4.369 4.340 -0.001 0.000 0.224 313 L C 2.814 179.639 176.870 -0.075 0.000 1.148 313 L CA 0.737 55.496 54.840 -0.134 0.000 0.825 313 L CB -0.347 41.668 42.059 -0.073 0.000 0.937 313 L HN 0.708 nan 8.230 nan 0.000 0.450 314 R N -0.018 120.399 120.500 -0.138 0.000 2.170 314 R HA -0.202 4.138 4.340 -0.001 0.000 0.242 314 R C 1.345 177.747 176.300 0.171 0.000 1.145 314 R CA 1.571 57.675 56.100 0.008 0.000 0.984 314 R CB -0.092 30.203 30.300 -0.009 0.000 0.869 314 R HN 0.451 nan 8.270 nan 0.000 0.455 315 Y N -0.677 119.591 120.300 -0.053 0.000 2.493 315 Y HA 0.170 4.720 4.550 -0.001 0.000 0.275 315 Y C 0.704 176.597 175.900 -0.013 0.000 1.183 315 Y CA -0.987 57.096 58.100 -0.027 0.000 1.258 315 Y CB 0.697 39.129 38.460 -0.047 0.000 1.108 315 Y HN -0.000 nan 8.280 nan 0.000 0.521 316 S N 0.079 115.857 115.700 0.129 0.000 2.646 316 S HA 0.482 4.952 4.470 -0.001 0.000 0.276 316 S C -0.206 174.448 174.600 0.089 0.000 1.222 316 S CA -0.477 57.773 58.200 0.083 0.000 1.014 316 S CB 1.337 64.560 63.200 0.038 0.000 0.991 316 S HN 0.032 nan 8.310 nan 0.000 0.533 317 V N 0.000 119.959 119.914 0.075 0.000 2.409 317 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 317 V CA 0.000 62.349 62.300 0.082 0.000 1.235 317 V CB 0.000 31.865 31.823 0.070 0.000 1.184 317 V HN 0.000 nan 8.190 nan 0.000 0.556