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 2v6b_1_C DATA FIRST_RESID 22 DATA SEQUENCE MKVGVVGTGF VGSTAAFALV LRGSCSELVL VDRDEDRAQA EAEDIAHAAP DATA SEQUENCE VSHGTRVWHX XGGHSELADA QVVILTAGXX XXXXXXSRLD LLEKNADIFR DATA SEQUENCE ELVPQITRAA DAVLLVTSNP VDLLTDLATQ LAPGQXXPVI GSGTVLDSAR DATA SEQUENCE FRHLMAQHAG VDGTHAHGYV LGEHGDSEVL AWSSAMVPAD FMQAQNLPWN DATA SEQUENCE EQVRAKIDEG TRNXXXXXXX XXXXTYYGIG AALARITEAV LRDRRAVLTV DATA SEQUENCE SAPTPEYXXX XGXVSLSLPR VVGRQGVLXS TLHPKLTGDE QQKLEQSAGV DATA SEQUENCE LRGFK 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 22 M HA 0.000 nan 4.480 nan 0.000 0.227 22 M C 0.000 176.310 176.300 0.016 0.000 1.140 22 M CA 0.000 55.305 55.300 0.009 0.000 0.988 22 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 23 K N 2.676 123.086 120.400 0.016 0.000 2.270 23 K HA 0.885 5.205 4.320 -0.000 0.000 0.255 23 K C -1.635 174.954 176.600 -0.018 0.000 0.936 23 K CA -0.636 55.663 56.287 0.020 0.000 0.809 23 K CB 2.028 34.559 32.500 0.051 0.000 1.131 23 K HN 0.525 nan 8.250 nan 0.000 0.427 24 V N 2.003 121.887 119.914 -0.050 0.000 2.789 24 V HA 0.639 4.759 4.120 -0.000 0.000 0.311 24 V C -0.019 175.995 176.094 -0.134 0.000 1.073 24 V CA -0.844 61.410 62.300 -0.077 0.000 0.921 24 V CB 1.926 33.707 31.823 -0.069 0.000 1.009 24 V HN 0.950 nan 8.190 nan 0.000 0.426 25 G N 1.509 110.230 108.800 -0.132 0.000 2.482 25 G HA2 0.703 4.663 3.960 -0.000 0.000 0.317 25 G HA3 0.703 4.663 3.960 -0.000 0.000 0.317 25 G C -1.069 173.743 174.900 -0.147 0.000 1.241 25 G CA -0.641 44.351 45.100 -0.180 0.000 0.967 25 G HN 1.149 nan 8.290 nan 0.000 0.482 26 V N 0.299 120.116 119.914 -0.163 0.000 2.531 26 V HA 0.788 4.908 4.120 -0.000 0.000 0.301 26 V C -0.869 175.138 176.094 -0.144 0.000 1.034 26 V CA -0.869 61.352 62.300 -0.130 0.000 0.865 26 V CB 1.514 33.272 31.823 -0.109 0.000 0.995 26 V HN 0.531 nan 8.190 nan 0.000 0.424 27 V N 5.297 125.133 119.914 -0.129 0.000 2.370 27 V HA 0.895 5.015 4.120 -0.000 0.000 0.283 27 V C 0.841 176.873 176.094 -0.103 0.000 1.023 27 V CA 0.478 62.697 62.300 -0.135 0.000 0.857 27 V CB 0.682 32.433 31.823 -0.120 0.000 0.985 27 V HN 1.945 nan 8.190 nan 0.000 0.443 28 G N 3.530 112.272 108.800 -0.098 0.000 3.405 28 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.676 28 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.676 28 G C 0.051 174.900 174.900 -0.086 0.000 1.039 28 G CA -0.180 44.876 45.100 -0.073 0.000 0.855 28 G HN 1.267 nan 8.290 nan 0.000 0.443 29 T N 1.018 115.521 114.554 -0.084 0.000 3.260 29 T HA 0.592 4.942 4.350 -0.000 0.000 0.254 29 T C 1.538 176.178 174.700 -0.101 0.000 0.951 29 T CA 0.768 62.813 62.100 -0.092 0.000 0.918 29 T CB 0.623 69.440 68.868 -0.085 0.000 1.098 29 T HN 1.686 nan 8.240 nan 0.000 0.563 30 G N -0.128 108.604 108.800 -0.113 0.000 2.593 30 G HA2 0.348 4.308 3.960 -0.000 0.000 0.279 30 G HA3 0.348 4.308 3.960 -0.000 0.000 0.279 30 G C 1.049 175.824 174.900 -0.208 0.000 1.329 30 G CA -0.198 44.815 45.100 -0.146 0.000 1.036 30 G HN 0.402 nan 8.290 nan 0.000 0.555 31 F N -1.574 118.191 119.950 -0.308 0.000 2.126 31 F HA -0.044 4.483 4.527 -0.000 0.000 0.299 31 F C 2.928 178.449 175.800 -0.465 0.000 1.096 31 F CA 2.322 60.084 58.000 -0.398 0.000 1.255 31 F CB -1.060 nan 39.000 nan 0.000 0.997 31 F HN 0.223 nan 8.300 nan 0.000 0.479 32 V N 0.623 120.169 119.914 -0.613 0.000 2.295 32 V HA -0.158 3.962 4.120 -0.000 0.000 0.246 32 V C 3.039 179.028 176.094 -0.177 0.000 1.049 32 V CA 1.746 63.817 62.300 -0.382 0.000 1.024 32 V CB -1.556 30.083 31.823 -0.307 0.000 0.648 32 V HN 0.657 nan 8.190 nan 0.000 0.447 33 G N 0.250 108.953 108.800 -0.162 0.000 2.418 33 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 33 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 33 G C 1.871 176.726 174.900 -0.075 0.000 1.158 33 G CA 1.359 46.397 45.100 -0.103 0.000 0.771 33 G HN 0.642 nan 8.290 nan 0.000 0.545 34 S N -0.278 115.370 115.700 -0.087 0.000 2.436 34 S HA -0.044 4.426 4.470 -0.000 0.000 0.228 34 S C 2.203 176.812 174.600 0.015 0.000 1.014 34 S CA 1.798 59.969 58.200 -0.047 0.000 0.950 34 S CB -0.487 62.668 63.200 -0.075 0.000 0.784 34 S HN 0.215 nan 8.310 nan 0.000 0.504 35 T N 2.523 117.076 114.554 -0.002 0.000 2.812 35 T HA 0.184 4.534 4.350 -0.000 0.000 0.264 35 T C 2.221 177.006 174.700 0.142 0.000 1.042 35 T CA 1.199 63.357 62.100 0.096 0.000 1.140 35 T CB -0.718 68.170 68.868 0.032 0.000 0.870 35 T HN 0.611 nan 8.240 nan 0.000 0.445 36 A N 1.579 124.433 122.820 0.057 0.000 1.902 36 A HA 0.110 4.430 4.320 -0.000 0.000 0.217 36 A C 2.635 180.250 177.584 0.052 0.000 1.181 36 A CA 1.894 53.957 52.037 0.042 0.000 0.623 36 A CB -1.128 17.869 19.000 -0.004 0.000 0.818 36 A HN 0.499 nan 8.150 nan 0.000 0.443 37 A N -1.214 121.636 122.820 0.051 0.000 1.902 37 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 37 A C 2.029 179.688 177.584 0.124 0.000 1.181 37 A CA 1.672 53.737 52.037 0.047 0.000 0.623 37 A CB -0.751 18.262 19.000 0.021 0.000 0.818 37 A HN 0.615 nan 8.150 nan 0.000 0.443 38 F N 1.157 121.107 119.950 0.000 0.000 2.095 38 F HA -0.164 4.363 4.527 -0.000 0.000 0.298 38 F C 2.566 178.382 175.800 0.026 0.000 1.104 38 F CA 1.024 59.039 58.000 0.025 0.000 1.232 38 F CB -0.785 38.250 39.000 0.058 0.000 0.987 38 F HN 0.255 nan 8.300 nan 0.000 0.475 39 A N 0.330 123.174 122.820 0.041 0.000 1.902 39 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 39 A C 2.391 179.912 177.584 -0.105 0.000 1.181 39 A CA 1.739 53.727 52.037 -0.083 0.000 0.623 39 A CB -1.176 17.831 19.000 0.012 0.000 0.818 39 A HN 0.479 nan 8.150 nan 0.000 0.443 40 L N -0.711 120.479 121.223 -0.056 0.000 2.046 40 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 40 L C 2.527 179.335 176.870 -0.103 0.000 1.077 40 L CA 1.184 55.981 54.840 -0.071 0.000 0.747 40 L CB -0.450 41.581 42.059 -0.047 0.000 0.896 40 L HN 0.262 nan 8.230 nan 0.000 0.432 41 V N -0.707 119.157 119.914 -0.084 0.000 2.379 41 V HA -0.235 3.885 4.120 -0.000 0.000 0.245 41 V C 2.299 178.318 176.094 -0.125 0.000 1.044 41 V CA 1.068 63.325 62.300 -0.073 0.000 1.036 41 V CB -0.218 31.609 31.823 0.006 0.000 0.664 41 V HN 0.243 nan 8.190 nan 0.000 0.453 42 L N 0.244 121.336 121.223 -0.219 0.000 2.131 42 L HA -0.073 4.267 4.340 -0.000 0.000 0.210 42 L C 2.401 179.188 176.870 -0.138 0.000 1.092 42 L CA 1.838 56.535 54.840 -0.238 0.000 0.759 42 L CB -0.646 41.131 42.059 -0.470 0.000 0.903 42 L HN 0.286 nan 8.230 nan 0.000 0.435 43 R N -0.950 119.441 120.500 -0.182 0.000 2.317 43 R HA 0.275 4.615 4.340 -0.000 0.000 0.208 43 R C 1.087 177.133 176.300 -0.422 0.000 0.914 43 R CA 0.633 56.622 56.100 -0.185 0.000 1.060 43 R CB -0.106 30.114 30.300 -0.134 0.000 1.015 43 R HN 0.351 nan 8.270 nan 0.000 0.498 44 G N 1.554 110.030 108.800 -0.541 0.000 2.249 44 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.273 44 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.273 44 G C 0.719 175.412 174.900 -0.345 0.000 1.036 44 G CA 0.641 45.319 45.100 -0.704 0.000 0.824 44 G HN 0.327 nan 8.290 nan 0.000 0.504 45 S N -1.316 114.258 115.700 -0.210 0.000 2.399 45 S HA 0.035 4.505 4.470 -0.000 0.000 0.231 45 S C 1.623 176.170 174.600 -0.089 0.000 1.022 45 S CA 1.213 59.337 58.200 -0.127 0.000 0.983 45 S CB -0.233 62.911 63.200 -0.094 0.000 0.803 45 S HN 1.695 nan 8.310 nan 0.000 0.480 46 C N -0.073 119.178 119.300 -0.080 0.000 3.080 46 C HA 0.823 5.283 4.460 -0.000 0.000 0.307 46 C C 1.370 176.347 174.990 -0.022 0.000 1.311 46 C CA -0.355 58.638 59.018 -0.041 0.000 1.533 46 C CB 1.300 29.022 27.740 -0.031 0.000 1.970 46 C HN 0.234 nan 8.230 nan 0.000 0.467 47 S N -0.915 114.791 115.700 0.010 0.000 2.511 47 S HA 0.260 4.730 4.470 -0.000 0.000 0.214 47 S C 0.090 174.738 174.600 0.079 0.000 0.997 47 S CA 0.216 58.438 58.200 0.038 0.000 0.908 47 S CB -0.255 62.968 63.200 0.038 0.000 0.803 47 S HN 0.872 nan 8.310 nan 0.000 0.504 48 E N 0.306 120.559 120.200 0.088 0.000 2.263 48 E HA 0.578 4.928 4.350 -0.000 0.000 0.268 48 E C -2.221 174.416 176.600 0.061 0.000 0.884 48 E CA -0.623 55.883 56.400 0.177 0.000 0.766 48 E CB 2.119 31.961 29.700 0.237 0.000 1.196 48 E HN 0.254 nan 8.360 nan 0.000 0.416 49 L N 3.972 125.197 121.223 0.004 0.000 2.439 49 L HA 0.468 4.808 4.340 -0.000 0.000 0.270 49 L C -1.780 174.769 176.870 -0.535 0.000 0.972 49 L CA -0.697 54.028 54.840 -0.192 0.000 0.836 49 L CB 1.846 43.849 42.059 -0.093 0.000 1.255 49 L HN 0.299 nan 8.230 nan 0.000 0.404 50 V N 5.843 125.354 119.914 -0.671 0.000 2.448 50 V HA 0.494 4.614 4.120 -0.000 0.000 0.295 50 V C -0.129 175.663 176.094 -0.502 0.000 1.025 50 V CA -0.646 61.079 62.300 -0.958 0.000 0.859 50 V CB 1.596 32.832 31.823 -0.978 0.000 0.988 50 V HN 0.575 nan 8.190 nan 0.000 0.431 51 L N 5.051 126.031 121.223 -0.404 0.000 2.282 51 L HA 0.660 5.000 4.340 -0.000 0.000 0.288 51 L C -0.698 176.046 176.870 -0.209 0.000 1.033 51 L CA -0.662 54.039 54.840 -0.232 0.000 0.807 51 L CB 1.719 43.697 42.059 -0.136 0.000 1.209 51 L HN 0.370 nan 8.230 nan 0.000 0.423 52 V N 2.219 122.004 119.914 -0.215 0.000 2.407 52 V HA 0.488 4.608 4.120 -0.000 0.000 0.291 52 V C -0.886 175.080 176.094 -0.213 0.000 1.018 52 V CA -0.387 61.760 62.300 -0.255 0.000 0.842 52 V CB 1.934 33.522 31.823 -0.393 0.000 0.996 52 V HN 0.678 nan 8.190 nan 0.000 0.426 53 D N 3.134 123.443 120.400 -0.151 0.000 2.661 53 D HA 0.611 5.250 4.640 -0.000 0.000 0.228 53 D C 0.916 177.187 176.300 -0.047 0.000 1.210 53 D CA -0.135 53.809 54.000 -0.092 0.000 0.826 53 D CB 2.359 43.119 40.800 -0.067 0.000 1.542 53 D HN 0.313 nan 8.370 nan 0.000 0.447 54 R N 1.441 121.935 120.500 -0.011 0.000 2.105 54 R HA -0.098 4.242 4.340 -0.000 0.000 0.239 54 R C 0.809 177.114 176.300 0.008 0.000 1.135 54 R CA 1.923 58.034 56.100 0.019 0.000 0.967 54 R CB -0.876 nan 30.300 nan 0.000 0.861 54 R HN 0.500 nan 8.270 nan 0.000 0.442 55 D N 0.299 120.696 120.400 -0.006 0.000 2.517 55 D HA 0.041 4.681 4.640 -0.000 0.000 0.220 55 D C 0.486 176.778 176.300 -0.012 0.000 1.158 55 D CA -0.227 53.767 54.000 -0.009 0.000 0.992 55 D CB 0.404 41.194 40.800 -0.018 0.000 1.058 55 D HN 0.573 nan 8.370 nan 0.000 0.516 56 E N 1.677 121.881 120.200 0.007 0.000 2.515 56 E HA -0.122 4.228 4.350 -0.000 0.000 0.201 56 E C 0.400 176.994 176.600 -0.010 0.000 1.071 56 E CA 0.670 57.088 56.400 0.031 0.000 0.880 56 E CB 0.434 30.177 29.700 0.072 0.000 0.828 56 E HN 0.358 nan 8.360 nan 0.000 0.540 57 D N -0.648 119.731 120.400 -0.035 0.000 2.262 57 D HA -0.030 4.610 4.640 -0.000 0.000 0.212 57 D C 2.243 178.487 176.300 -0.093 0.000 0.964 57 D CA 1.223 55.182 54.000 -0.068 0.000 0.875 57 D CB -0.257 40.520 40.800 -0.039 0.000 0.996 57 D HN 0.183 nan 8.370 nan 0.000 0.497 58 R N 1.409 121.868 120.500 -0.069 0.000 2.073 58 R HA 0.091 4.431 4.340 -0.000 0.000 0.234 58 R C 2.312 178.555 176.300 -0.096 0.000 1.134 58 R CA 1.857 57.913 56.100 -0.073 0.000 0.952 58 R CB -1.533 nan 30.300 nan 0.000 0.850 58 R HN 0.246 nan 8.270 nan 0.000 0.433 59 A N 0.449 123.215 122.820 -0.091 0.000 1.892 59 A HA -0.313 4.007 4.320 -0.000 0.000 0.218 59 A C 2.329 179.812 177.584 -0.169 0.000 1.188 59 A CA 2.041 54.024 52.037 -0.089 0.000 0.631 59 A CB -0.618 18.365 19.000 -0.029 0.000 0.822 59 A HN 0.719 nan 8.150 nan 0.000 0.447 60 Q N -0.926 118.649 119.800 -0.376 0.000 2.167 60 Q HA -0.053 4.287 4.340 -0.000 0.000 0.202 60 Q C 2.164 177.981 176.000 -0.305 0.000 0.970 60 Q CA 1.274 56.638 55.803 -0.731 0.000 0.855 60 Q CB -0.300 27.818 28.738 -1.033 0.000 0.911 60 Q HN 0.639 nan 8.270 nan 0.000 0.438 61 A N 1.239 123.946 122.820 -0.188 0.000 1.855 61 A HA -0.188 4.132 4.320 -0.000 0.000 0.215 61 A C 1.839 179.377 177.584 -0.076 0.000 1.191 61 A CA 1.486 53.462 52.037 -0.103 0.000 0.613 61 A CB -0.510 18.444 19.000 -0.077 0.000 0.829 61 A HN 0.450 nan 8.150 nan 0.000 0.442 62 E N 0.190 120.342 120.200 -0.081 0.000 2.153 62 E HA -0.156 4.193 4.350 -0.000 0.000 0.194 62 E C 2.164 178.736 176.600 -0.048 0.000 0.988 62 E CA 1.167 57.529 56.400 -0.064 0.000 0.811 62 E CB -0.424 29.234 29.700 -0.070 0.000 0.746 62 E HN 0.607 nan 8.360 nan 0.000 0.466 63 A N 1.519 124.307 122.820 -0.054 0.000 1.930 63 A HA -0.143 4.177 4.320 -0.000 0.000 0.215 63 A C 1.956 179.529 177.584 -0.018 0.000 1.176 63 A CA 0.985 53.013 52.037 -0.016 0.000 0.632 63 A CB -0.227 18.796 19.000 0.037 0.000 0.819 63 A HN 0.142 nan 8.150 nan 0.000 0.445 64 E N -0.619 119.559 120.200 -0.038 0.000 2.216 64 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 64 E C 1.381 177.923 176.600 -0.097 0.000 0.988 64 E CA 0.929 57.293 56.400 -0.060 0.000 0.834 64 E CB -0.028 29.666 29.700 -0.010 0.000 0.772 64 E HN 0.640 nan 8.360 nan 0.000 0.479 65 D N 0.660 121.055 120.400 -0.009 0.000 2.149 65 D HA -0.024 4.616 4.640 -0.000 0.000 0.206 65 D C 1.776 178.110 176.300 0.057 0.000 0.967 65 D CA 0.657 54.706 54.000 0.080 0.000 0.848 65 D CB 0.094 40.913 40.800 0.031 0.000 0.998 65 D HN 0.033 nan 8.370 nan 0.000 0.474 66 I N 0.666 121.250 120.570 0.023 0.000 2.361 66 I HA -0.207 3.963 4.170 -0.000 0.000 0.251 66 I C 2.312 178.470 176.117 0.070 0.000 1.133 66 I CA 0.861 62.221 61.300 0.100 0.000 1.413 66 I CB -0.251 37.810 38.000 0.102 0.000 1.073 66 I HN 0.022 nan 8.210 nan 0.000 0.424 67 A N -0.015 122.768 122.820 -0.062 0.000 2.084 67 A HA -0.239 4.081 4.320 -0.000 0.000 0.221 67 A C 1.914 179.413 177.584 -0.141 0.000 1.161 67 A CA 1.565 53.531 52.037 -0.118 0.000 0.653 67 A CB -0.795 18.084 19.000 -0.202 0.000 0.802 67 A HN 0.459 nan 8.150 nan 0.000 0.457 68 H N -1.286 117.844 119.070 0.099 0.000 2.539 68 H HA 0.351 4.907 4.556 -0.000 0.000 0.267 68 H C 1.716 177.113 175.328 0.115 0.000 0.982 68 H CA 0.689 56.792 56.048 0.091 0.000 1.146 68 H CB 0.046 29.852 29.762 0.073 0.000 1.382 68 H HN 0.526 nan 8.280 nan 0.000 0.577 69 A N 0.314 123.272 122.820 0.231 0.000 2.390 69 A HA 0.472 4.791 4.320 -0.000 0.000 0.232 69 A C 1.275 178.945 177.584 0.144 0.000 1.233 69 A CA 0.148 52.334 52.037 0.250 0.000 0.907 69 A CB 0.054 19.321 19.000 0.446 0.000 0.967 69 A HN 0.245 nan 8.150 nan 0.000 0.512 70 A N 1.359 124.255 122.820 0.125 0.000 2.477 70 A HA 0.519 4.839 4.320 -0.000 0.000 0.246 70 A C -2.545 175.104 177.584 0.109 0.000 1.078 70 A CA -0.811 51.290 52.037 0.106 0.000 0.770 70 A CB -0.406 18.652 19.000 0.098 0.000 1.011 70 A HN 0.213 nan 8.150 nan 0.000 0.494 71 P HA 0.232 nan 4.420 nan 0.000 0.282 71 P C 1.215 178.525 177.300 0.017 0.000 1.274 71 P CA -0.381 62.773 63.100 0.091 0.000 0.770 71 P CB 0.930 32.755 31.700 0.209 0.000 0.867 72 V N 1.748 121.643 119.914 -0.033 0.000 2.250 72 V HA -0.332 3.788 4.120 -0.000 0.000 0.253 72 V C 1.721 177.748 176.094 -0.113 0.000 1.065 72 V CA 2.420 64.692 62.300 -0.046 0.000 1.039 72 V CB -2.048 29.748 31.823 -0.046 0.000 0.647 72 V HN 0.428 nan 8.190 nan 0.000 0.446 73 S N 0.924 116.464 115.700 -0.267 0.000 2.571 73 S HA -0.052 4.418 4.470 -0.000 0.000 0.245 73 S C 0.332 174.760 174.600 -0.287 0.000 0.976 73 S CA 1.199 59.218 58.200 -0.301 0.000 0.954 73 S CB -0.804 62.174 63.200 -0.370 0.000 0.756 73 S HN 1.164 nan 8.310 nan 0.000 0.535 74 H N -2.610 116.461 119.070 0.001 0.000 3.212 74 H HA 0.569 5.125 4.556 -0.000 0.000 0.306 74 H C -0.357 174.975 175.328 0.007 0.000 1.198 74 H CA -0.978 55.072 56.048 0.002 0.000 1.532 74 H CB -0.292 29.468 29.762 -0.003 0.000 2.133 74 H HN -0.005 nan 8.280 nan 0.000 0.395 75 G N 0.894 109.797 108.800 0.171 0.000 2.462 75 G HA2 0.569 4.529 3.960 -0.000 0.000 0.319 75 G HA3 0.569 4.529 3.960 -0.000 0.000 0.319 75 G C -0.899 174.055 174.900 0.089 0.000 1.171 75 G CA -0.796 44.377 45.100 0.123 0.000 0.920 75 G HN 0.640 nan 8.290 nan 0.000 0.499 76 T N -0.090 114.510 114.554 0.077 0.000 2.921 76 T HA 0.369 4.719 4.350 -0.000 0.000 0.297 76 T C -0.165 174.591 174.700 0.094 0.000 1.013 76 T CA -0.596 61.545 62.100 0.069 0.000 0.990 76 T CB 1.502 70.394 68.868 0.042 0.000 1.023 76 T HN 0.567 nan 8.240 nan 0.000 0.447 77 R N 3.355 123.934 120.500 0.131 0.000 2.210 77 R HA 0.528 4.868 4.340 -0.000 0.000 0.338 77 R C -1.008 175.490 176.300 0.329 0.000 1.062 77 R CA -0.241 55.972 56.100 0.188 0.000 0.902 77 R CB 0.043 30.436 30.300 0.155 0.000 1.050 77 R HN 0.378 nan 8.270 nan 0.000 0.461 78 V N 6.238 126.312 119.914 0.266 0.000 2.435 78 V HA 0.606 4.726 4.120 -0.000 0.000 0.290 78 V C -0.613 175.715 176.094 0.389 0.000 1.030 78 V CA -0.514 61.928 62.300 0.236 0.000 0.881 78 V CB 0.865 32.742 31.823 0.089 0.000 0.983 78 V HN 0.949 nan 8.190 nan 0.000 0.445 79 W N 4.998 126.306 121.300 0.014 0.000 3.066 79 W HA 0.713 5.373 4.660 -0.000 0.000 0.330 79 W C -1.049 175.511 176.519 0.068 0.000 1.253 79 W CA -0.757 56.618 57.345 0.050 0.000 1.187 79 W CB 0.854 30.312 29.460 -0.003 0.000 1.434 79 W HN 0.782 nan 8.180 nan 0.000 0.572 84 G N -1.896 106.863 108.800 -0.067 0.000 2.543 84 G HA2 0.451 4.411 3.960 -0.000 0.000 0.290 84 G HA3 0.451 4.411 3.960 -0.000 0.000 0.290 84 G C 0.574 175.415 174.900 -0.098 0.000 1.310 84 G CA -0.043 45.015 45.100 -0.069 0.000 1.025 84 G HN 0.675 nan 8.290 nan 0.000 0.502 85 H N -0.673 118.380 119.070 -0.028 0.000 2.489 85 H HA -0.105 4.450 4.556 -0.000 0.000 0.293 85 H C 2.797 178.111 175.328 -0.023 0.000 1.066 85 H CA 1.869 57.895 56.048 -0.037 0.000 1.305 85 H CB 0.232 29.970 29.762 -0.039 0.000 1.386 85 H HN 0.412 nan 8.280 nan 0.000 0.551 86 S N 0.455 116.213 115.700 0.097 0.000 2.419 86 S HA -0.134 4.335 4.470 -0.000 0.000 0.233 86 S C 1.642 176.277 174.600 0.060 0.000 1.016 86 S CA 0.922 59.161 58.200 0.065 0.000 0.974 86 S CB 0.066 63.297 63.200 0.053 0.000 0.786 86 S HN 0.424 nan 8.310 nan 0.000 0.492 87 E N 1.404 121.636 120.200 0.053 0.000 2.418 87 E HA 0.089 4.439 4.350 -0.000 0.000 0.197 87 E C 1.559 178.192 176.600 0.055 0.000 1.026 87 E CA 0.334 56.795 56.400 0.102 0.000 0.862 87 E CB -0.325 29.438 29.700 0.105 0.000 0.799 87 E HN 0.601 nan 8.360 nan 0.000 0.518 88 L N 0.755 121.978 121.223 0.001 0.000 2.610 88 L HA 0.075 4.415 4.340 -0.000 0.000 0.232 88 L C 1.077 177.956 176.870 0.016 0.000 1.149 88 L CA -0.328 54.499 54.840 -0.022 0.000 0.872 88 L CB -0.366 41.676 42.059 -0.029 0.000 0.992 88 L HN -0.120 nan 8.230 nan 0.000 0.447 89 A N 0.622 123.468 122.820 0.043 0.000 2.561 89 A HA -0.041 4.279 4.320 -0.000 0.000 0.251 89 A C 0.746 178.357 177.584 0.045 0.000 1.062 89 A CA 0.412 52.474 52.037 0.041 0.000 0.761 89 A CB -0.163 18.865 19.000 0.047 0.000 0.986 89 A HN 0.567 nan 8.150 nan 0.000 0.510 90 D N -0.913 119.504 120.400 0.028 0.000 3.006 90 D HA -0.174 4.466 4.640 -0.000 0.000 0.205 90 D C 0.407 176.720 176.300 0.022 0.000 1.075 90 D CA 1.432 55.447 54.000 0.026 0.000 1.000 90 D CB -1.722 39.099 40.800 0.036 0.000 1.097 90 D HN 1.209 nan 8.370 nan 0.000 0.426 91 A N 0.356 123.183 122.820 0.012 0.000 2.488 91 A HA 0.258 4.578 4.320 -0.000 0.000 0.249 91 A C 1.356 178.935 177.584 -0.009 0.000 1.083 91 A CA 0.370 52.404 52.037 -0.005 0.000 0.768 91 A CB 0.593 19.575 19.000 -0.030 0.000 1.017 91 A HN 0.050 nan 8.150 nan 0.000 0.496 92 Q N 0.725 120.519 119.800 -0.010 0.000 2.245 92 Q HA 0.128 4.468 4.340 -0.000 0.000 0.201 92 Q C -0.143 175.846 176.000 -0.019 0.000 0.955 92 Q CA 1.146 56.942 55.803 -0.011 0.000 0.870 92 Q CB 0.225 28.957 28.738 -0.009 0.000 0.945 92 Q HN 0.545 nan 8.270 nan 0.000 0.461 93 V N -0.002 119.895 119.914 -0.028 0.000 2.760 93 V HA 0.420 4.540 4.120 -0.000 0.000 0.309 93 V C -1.115 174.950 176.094 -0.048 0.000 1.077 93 V CA -0.937 61.342 62.300 -0.035 0.000 0.910 93 V CB 2.395 34.197 31.823 -0.035 0.000 1.008 93 V HN -0.252 nan 8.190 nan 0.000 0.424 94 V N 5.529 125.413 119.914 -0.050 0.000 2.444 94 V HA 0.520 4.640 4.120 -0.000 0.000 0.294 94 V C -0.265 175.790 176.094 -0.065 0.000 1.022 94 V CA -0.441 61.820 62.300 -0.064 0.000 0.850 94 V CB 1.842 33.627 31.823 -0.064 0.000 0.992 94 V HN 0.693 nan 8.190 nan 0.000 0.426 95 I N 5.592 126.119 120.570 -0.072 0.000 2.297 95 I HA 0.340 4.510 4.170 -0.000 0.000 0.291 95 I C -0.210 175.862 176.117 -0.076 0.000 1.033 95 I CA -0.216 61.046 61.300 -0.063 0.000 1.253 95 I CB 1.188 39.153 38.000 -0.059 0.000 1.396 95 I HN 0.400 nan 8.210 nan 0.000 0.476 96 L N 7.508 128.688 121.223 -0.072 0.000 2.259 96 L HA 0.263 4.603 4.340 -0.000 0.000 0.288 96 L C 1.059 177.912 176.870 -0.029 0.000 1.051 96 L CA 0.034 54.811 54.840 -0.105 0.000 0.824 96 L CB 1.025 42.959 42.059 -0.209 0.000 1.206 96 L HN 0.763 nan 8.230 nan 0.000 0.429 97 T N 0.078 114.611 114.554 -0.034 0.000 3.044 97 T HA 0.279 4.628 4.350 -0.000 0.000 0.260 97 T C 0.771 175.485 174.700 0.023 0.000 1.019 97 T CA 0.168 62.265 62.100 -0.006 0.000 0.921 97 T CB 0.358 69.191 68.868 -0.058 0.000 1.053 97 T HN 0.519 nan 8.240 nan 0.000 0.533 98 A N 0.607 123.443 122.820 0.026 0.000 2.540 98 A HA 0.639 4.959 4.320 -0.000 0.000 0.239 98 A C 0.849 178.526 177.584 0.155 0.000 1.061 98 A CA 0.404 52.474 52.037 0.055 0.000 0.758 98 A CB -0.536 18.479 19.000 0.025 0.000 0.991 98 A HN 1.054 nan 8.150 nan 0.000 0.502 109 R N 0.317 120.873 120.500 0.094 0.000 2.134 109 R HA -0.165 4.175 4.340 -0.000 0.000 0.248 109 R C 1.975 178.371 176.300 0.160 0.000 1.143 109 R CA 1.985 58.149 56.100 0.107 0.000 0.957 109 R CB -0.762 29.634 30.300 0.161 0.000 0.867 109 R HN 0.638 nan 8.270 nan 0.000 0.441 110 L N 1.510 122.889 121.223 0.260 0.000 2.187 110 L HA -0.184 4.156 4.340 -0.000 0.000 0.213 110 L C 1.393 178.321 176.870 0.098 0.000 1.100 110 L CA 1.818 56.789 54.840 0.220 0.000 0.765 110 L CB -0.421 41.704 42.059 0.109 0.000 0.904 110 L HN 0.129 nan 8.230 nan 0.000 0.437 111 D N -0.976 119.463 120.400 0.063 0.000 2.106 111 D HA -0.152 4.488 4.640 -0.000 0.000 0.203 111 D C 2.129 178.441 176.300 0.021 0.000 0.977 111 D CA 1.199 55.219 54.000 0.033 0.000 0.844 111 D CB -0.234 40.580 40.800 0.024 0.000 1.002 111 D HN 0.260 nan 8.370 nan 0.000 0.461 112 L N 1.457 122.689 121.223 0.015 0.000 1.991 112 L HA -0.227 4.112 4.340 -0.000 0.000 0.221 112 L C 2.332 179.186 176.870 -0.026 0.000 1.079 112 L CA 1.549 56.384 54.840 -0.007 0.000 0.778 112 L CB -1.083 40.966 42.059 -0.018 0.000 0.893 112 L HN 0.074 nan 8.230 nan 0.000 0.437 113 L N 0.191 121.400 121.223 -0.023 0.000 1.971 113 L HA -0.248 4.092 4.340 -0.000 0.000 0.215 113 L C 2.601 179.444 176.870 -0.045 0.000 1.072 113 L CA 2.570 57.379 54.840 -0.052 0.000 0.758 113 L CB -1.282 40.774 42.059 -0.003 0.000 0.889 113 L HN 0.691 nan 8.230 nan 0.000 0.433 114 E N -0.456 119.743 120.200 -0.002 0.000 2.072 114 E HA -0.289 4.061 4.350 -0.000 0.000 0.191 114 E C 2.200 178.796 176.600 -0.006 0.000 0.985 114 E CA 1.263 57.662 56.400 -0.003 0.000 0.801 114 E CB -0.687 29.021 29.700 0.014 0.000 0.750 114 E HN 0.632 nan 8.360 nan 0.000 0.452 115 K N 0.994 121.394 120.400 -0.001 0.000 2.074 115 K HA -0.212 4.108 4.320 -0.000 0.000 0.209 115 K C 1.774 178.377 176.600 0.004 0.000 1.048 115 K CA 1.789 58.079 56.287 0.005 0.000 0.926 115 K CB -0.090 32.414 32.500 0.007 0.000 0.713 115 K HN 0.025 nan 8.250 nan 0.000 0.444 116 N N 0.175 118.858 118.700 -0.028 0.000 2.354 116 N HA -0.023 4.717 4.740 -0.000 0.000 0.179 116 N C 1.400 176.854 175.510 -0.092 0.000 1.021 116 N CA 1.004 54.023 53.050 -0.053 0.000 0.887 116 N CB -0.085 38.321 38.487 -0.134 0.000 0.974 116 N HN 0.323 nan 8.380 nan 0.000 0.437 117 A N 0.733 123.494 122.820 -0.099 0.000 1.930 117 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 117 A C 1.739 179.357 177.584 0.057 0.000 1.175 117 A CA 1.355 53.351 52.037 -0.068 0.000 0.627 117 A CB -0.314 18.655 19.000 -0.053 0.000 0.815 117 A HN 0.095 nan 8.150 nan 0.000 0.443 118 D N 0.331 120.759 120.400 0.047 0.000 2.104 118 D HA -0.143 4.497 4.640 -0.000 0.000 0.194 118 D C 1.853 178.212 176.300 0.097 0.000 0.994 118 D CA 1.270 55.306 54.000 0.060 0.000 0.830 118 D CB -0.413 40.410 40.800 0.039 0.000 0.959 118 D HN 0.520 nan 8.370 nan 0.000 0.452 119 I N 0.177 120.822 120.570 0.125 0.000 2.151 119 I HA -0.301 3.869 4.170 -0.000 0.000 0.243 119 I C 2.203 178.448 176.117 0.214 0.000 1.080 119 I CA 0.885 62.279 61.300 0.157 0.000 1.339 119 I CB -0.279 37.833 38.000 0.187 0.000 1.039 119 I HN -0.094 nan 8.210 nan 0.000 0.409 120 F N 1.289 121.236 119.950 -0.005 0.000 2.134 120 F HA -0.159 4.368 4.527 -0.000 0.000 0.299 120 F C 2.669 178.460 175.800 -0.015 0.000 1.097 120 F CA 1.407 59.402 58.000 -0.008 0.000 1.264 120 F CB -0.650 38.346 39.000 -0.007 0.000 1.001 120 F HN -0.052 nan 8.300 nan 0.000 0.479 121 R N -0.193 120.411 120.500 0.174 0.000 2.152 121 R HA -0.184 4.155 4.340 -0.000 0.000 0.232 121 R C 2.092 178.405 176.300 0.021 0.000 1.117 121 R CA 1.433 57.579 56.100 0.078 0.000 0.981 121 R CB -0.452 29.885 30.300 0.062 0.000 0.870 121 R HN 0.422 nan 8.270 nan 0.000 0.451 122 E N 0.964 121.173 120.200 0.016 0.000 2.051 122 E HA -0.110 4.240 4.350 -0.000 0.000 0.189 122 E C 1.845 178.385 176.600 -0.100 0.000 0.979 122 E CA 0.687 57.067 56.400 -0.032 0.000 0.803 122 E CB 0.165 29.858 29.700 -0.013 0.000 0.761 122 E HN 0.248 nan 8.360 nan 0.000 0.451 123 L N 0.187 121.347 121.223 -0.105 0.000 2.145 123 L HA -0.050 4.290 4.340 -0.000 0.000 0.201 123 L C 2.538 179.291 176.870 -0.196 0.000 1.075 123 L CA 0.283 55.017 54.840 -0.177 0.000 0.773 123 L CB -0.237 41.744 42.059 -0.130 0.000 0.936 123 L HN 0.050 nan 8.230 nan 0.000 0.451 124 V N 0.895 120.696 119.914 -0.189 0.000 2.324 124 V HA -0.193 3.927 4.120 -0.000 0.000 0.250 124 V C -0.228 175.804 176.094 -0.104 0.000 1.060 124 V CA 2.226 64.432 62.300 -0.157 0.000 1.042 124 V CB -1.818 29.938 31.823 -0.112 0.000 0.650 124 V HN 0.367 nan 8.190 nan 0.000 0.450 125 P HA -0.178 nan 4.420 nan 0.000 0.217 125 P C 1.613 178.850 177.300 -0.105 0.000 1.150 125 P CA 1.394 64.447 63.100 -0.078 0.000 0.832 125 P CB -0.083 31.580 31.700 -0.062 0.000 0.787 126 Q N -0.437 119.253 119.800 -0.182 0.000 2.124 126 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 126 Q C 2.408 178.336 176.000 -0.120 0.000 0.977 126 Q CA 1.159 56.815 55.803 -0.245 0.000 0.850 126 Q CB -0.546 27.802 28.738 -0.650 0.000 0.901 126 Q HN 0.318 nan 8.270 nan 0.000 0.429 127 I N 0.265 120.788 120.570 -0.079 0.000 2.202 127 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 127 I C 2.136 178.242 176.117 -0.019 0.000 1.091 127 I CA 1.201 62.499 61.300 -0.003 0.000 1.368 127 I CB -0.346 37.638 38.000 -0.027 0.000 1.058 127 I HN 0.164 nan 8.210 nan 0.000 0.410 128 T N 0.621 115.153 114.554 -0.037 0.000 2.833 128 T HA -0.115 4.235 4.350 -0.000 0.000 0.269 128 T C 2.009 176.698 174.700 -0.019 0.000 1.054 128 T CA 0.880 62.965 62.100 -0.026 0.000 1.135 128 T CB -0.176 68.676 68.868 -0.027 0.000 0.869 128 T HN 0.232 nan 8.240 nan 0.000 0.466 129 R N 1.136 121.621 120.500 -0.026 0.000 2.082 129 R HA -0.031 4.309 4.340 -0.000 0.000 0.234 129 R C 2.779 179.078 176.300 -0.003 0.000 1.136 129 R CA 1.700 57.789 56.100 -0.017 0.000 0.935 129 R CB -0.868 29.416 30.300 -0.027 0.000 0.842 129 R HN 0.430 nan 8.270 nan 0.000 0.430 130 A N 0.634 123.459 122.820 0.007 0.000 1.898 130 A HA 0.229 4.549 4.320 -0.000 0.000 0.214 130 A C 1.040 178.632 177.584 0.013 0.000 1.183 130 A CA 1.184 53.233 52.037 0.020 0.000 0.622 130 A CB -0.013 19.012 19.000 0.042 0.000 0.824 130 A HN 0.394 nan 8.150 nan 0.000 0.444 131 A N -1.474 121.349 122.820 0.006 0.000 2.454 131 A HA 0.519 4.838 4.320 -0.000 0.000 0.302 131 A C -0.154 177.427 177.584 -0.005 0.000 1.079 131 A CA -0.261 51.776 52.037 0.001 0.000 0.731 131 A CB 0.562 19.560 19.000 -0.003 0.000 1.299 131 A HN 0.140 nan 8.150 nan 0.000 0.413 132 D N 0.349 120.747 120.400 -0.004 0.000 3.419 132 D HA -0.213 4.427 4.640 -0.000 0.000 0.191 132 D C 0.834 177.131 176.300 -0.006 0.000 1.226 132 D CA 1.713 55.711 54.000 -0.004 0.000 0.718 132 D CB -0.519 40.280 40.800 -0.001 0.000 1.002 132 D HN 0.799 nan 8.370 nan 0.000 0.407 133 A N -0.251 122.564 122.820 -0.009 0.000 2.302 133 A HA 0.410 4.730 4.320 -0.000 0.000 0.285 133 A C 0.358 177.933 177.584 -0.016 0.000 1.105 133 A CA -0.548 51.482 52.037 -0.013 0.000 0.816 133 A CB 1.204 20.194 19.000 -0.017 0.000 1.067 133 A HN -0.012 nan 8.150 nan 0.000 0.489 134 V N 2.629 122.532 119.914 -0.017 0.000 2.470 134 V HA 0.128 4.248 4.120 -0.000 0.000 0.276 134 V C 0.292 176.372 176.094 -0.024 0.000 1.040 134 V CA 0.090 62.379 62.300 -0.018 0.000 1.008 134 V CB 0.474 32.287 31.823 -0.018 0.000 0.990 134 V HN 0.686 nan 8.190 nan 0.000 0.477 135 L N 5.915 127.125 121.223 -0.022 0.000 2.265 135 L HA 0.439 4.779 4.340 -0.000 0.000 0.288 135 L C -0.511 176.347 176.870 -0.021 0.000 1.058 135 L CA -0.500 54.323 54.840 -0.029 0.000 0.809 135 L CB 1.283 43.325 42.059 -0.027 0.000 1.179 135 L HN 0.549 nan 8.230 nan 0.000 0.429 136 L N 6.442 127.649 121.223 -0.027 0.000 2.294 136 L HA 0.467 4.807 4.340 -0.000 0.000 0.283 136 L C -0.745 176.121 176.870 -0.007 0.000 1.015 136 L CA -0.209 54.620 54.840 -0.019 0.000 0.831 136 L CB 1.569 43.611 42.059 -0.028 0.000 1.217 136 L HN 0.206 nan 8.230 nan 0.000 0.420 137 V N 4.760 124.688 119.914 0.023 0.000 2.439 137 V HA 0.422 4.542 4.120 -0.000 0.000 0.282 137 V C 0.825 176.952 176.094 0.056 0.000 1.039 137 V CA -0.006 62.343 62.300 0.082 0.000 0.913 137 V CB 1.289 33.208 31.823 0.160 0.000 0.983 137 V HN 0.916 nan 8.190 nan 0.000 0.460 138 T N 1.678 116.277 114.554 0.075 0.000 3.009 138 T HA 0.113 4.463 4.350 -0.000 0.000 0.267 138 T C 0.797 175.528 174.700 0.053 0.000 0.942 138 T CA 0.140 62.258 62.100 0.031 0.000 0.883 138 T CB 0.149 69.017 68.868 0.001 0.000 1.192 138 T HN 0.634 nan 8.240 nan 0.000 0.524 139 S N 2.633 118.401 115.700 0.114 0.000 2.568 139 S HA 0.258 4.728 4.470 -0.000 0.000 0.282 139 S C 0.036 174.643 174.600 0.011 0.000 1.338 139 S CA -0.197 58.054 58.200 0.085 0.000 1.045 139 S CB 0.399 63.709 63.200 0.183 0.000 0.873 139 S HN 0.509 nan 8.310 nan 0.000 0.516 140 N N 2.026 120.725 118.700 -0.002 0.000 2.509 140 N HA 0.345 5.085 4.740 -0.000 0.000 0.287 140 N C -2.866 172.580 175.510 -0.106 0.000 1.121 140 N CA -1.507 51.525 53.050 -0.031 0.000 0.977 140 N CB 0.524 39.010 38.487 -0.003 0.000 1.167 140 N HN 0.305 nan 8.380 nan 0.000 0.476 141 P HA -0.026 nan 4.420 nan 0.000 0.271 141 P C 0.629 177.857 177.300 -0.120 0.000 1.233 141 P CA -0.118 62.894 63.100 -0.148 0.000 0.764 141 P CB 1.039 32.582 31.700 -0.262 0.000 0.825 142 V N 3.508 123.402 119.914 -0.034 0.000 2.427 142 V HA -0.208 3.911 4.120 -0.000 0.000 0.248 142 V C 1.399 177.463 176.094 -0.050 0.000 1.051 142 V CA 2.071 64.355 62.300 -0.028 0.000 1.048 142 V CB -0.574 31.247 31.823 -0.003 0.000 0.666 142 V HN 0.475 nan 8.190 nan 0.000 0.456 143 D N -0.044 120.322 120.400 -0.056 0.000 2.084 143 D HA -0.133 4.507 4.640 -0.000 0.000 0.196 143 D C 2.119 178.378 176.300 -0.067 0.000 0.985 143 D CA 1.760 55.726 54.000 -0.058 0.000 0.826 143 D CB -0.184 40.578 40.800 -0.063 0.000 0.978 143 D HN 0.430 nan 8.370 nan 0.000 0.456 144 L N 0.557 121.717 121.223 -0.104 0.000 2.093 144 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 144 L C 2.612 179.415 176.870 -0.112 0.000 1.085 144 L CA 0.517 55.299 54.840 -0.096 0.000 0.755 144 L CB -0.319 41.666 42.059 -0.123 0.000 0.904 144 L HN -0.016 nan 8.230 nan 0.000 0.435 145 L N -0.818 120.296 121.223 -0.181 0.000 2.275 145 L HA -0.150 4.190 4.340 -0.000 0.000 0.215 145 L C 2.447 179.284 176.870 -0.054 0.000 1.119 145 L CA 0.957 55.625 54.840 -0.287 0.000 0.790 145 L CB -0.668 41.060 42.059 -0.552 0.000 0.919 145 L HN 0.275 nan 8.230 nan 0.000 0.443 146 T N -1.459 113.089 114.554 -0.009 0.000 2.857 146 T HA -0.133 4.216 4.350 -0.000 0.000 0.266 146 T C 1.454 176.178 174.700 0.041 0.000 1.048 146 T CA 0.924 63.052 62.100 0.046 0.000 1.139 146 T CB -0.089 68.788 68.868 0.016 0.000 0.874 146 T HN 0.271 nan 8.240 nan 0.000 0.455 147 D N 1.209 121.617 120.400 0.012 0.000 2.084 147 D HA -0.037 4.603 4.640 -0.000 0.000 0.194 147 D C 2.138 178.458 176.300 0.034 0.000 0.990 147 D CA 0.674 54.686 54.000 0.019 0.000 0.826 147 D CB -0.404 40.402 40.800 0.009 0.000 0.971 147 D HN 0.219 nan 8.370 nan 0.000 0.453 148 L N 0.690 121.929 121.223 0.025 0.000 1.990 148 L HA -0.259 4.081 4.340 -0.000 0.000 0.213 148 L C 2.304 179.242 176.870 0.113 0.000 1.072 148 L CA 1.786 56.657 54.840 0.052 0.000 0.755 148 L CB -0.289 41.778 42.059 0.014 0.000 0.889 148 L HN -0.028 nan 8.230 nan 0.000 0.432 149 A N -1.310 121.616 122.820 0.178 0.000 1.972 149 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 149 A C 2.145 179.783 177.584 0.089 0.000 1.169 149 A CA 2.147 54.298 52.037 0.189 0.000 0.635 149 A CB -0.859 18.285 19.000 0.240 0.000 0.810 149 A HN 0.505 nan 8.150 nan 0.000 0.446 150 T N -0.164 114.432 114.554 0.069 0.000 2.915 150 T HA -0.125 4.225 4.350 -0.000 0.000 0.269 150 T C 1.959 176.679 174.700 0.035 0.000 1.071 150 T CA 1.781 63.906 62.100 0.042 0.000 1.132 150 T CB -0.137 68.751 68.868 0.034 0.000 0.878 150 T HN 0.668 nan 8.240 nan 0.000 0.479 151 Q N -0.018 119.806 119.800 0.040 0.000 2.204 151 Q HA 0.270 4.609 4.340 -0.000 0.000 0.198 151 Q C 2.149 178.167 176.000 0.030 0.000 0.946 151 Q CA 0.481 56.302 55.803 0.031 0.000 0.859 151 Q CB -0.071 28.686 28.738 0.031 0.000 0.946 151 Q HN 0.403 nan 8.270 nan 0.000 0.474 152 L N -0.162 121.086 121.223 0.041 0.000 2.362 152 L HA -0.012 4.327 4.340 -0.000 0.000 0.219 152 L C 0.810 177.689 176.870 0.014 0.000 1.134 152 L CA 0.432 55.291 54.840 0.032 0.000 0.807 152 L CB 0.095 42.184 42.059 0.050 0.000 0.927 152 L HN 0.055 nan 8.230 nan 0.000 0.447 153 A N -0.298 122.532 122.820 0.016 0.000 3.355 153 A HA 0.411 4.731 4.320 -0.000 0.000 0.290 153 A C -2.458 175.130 177.584 0.007 0.000 0.973 153 A CA -0.967 51.073 52.037 0.004 0.000 0.933 153 A CB -0.234 18.763 19.000 -0.004 0.000 1.138 153 A HN -0.113 nan 8.150 nan 0.000 0.490 154 P HA 0.271 nan 4.420 nan 0.000 0.271 154 P C 0.909 178.212 177.300 0.005 0.000 1.233 154 P CA 1.521 64.626 63.100 0.008 0.000 0.789 154 P CB 0.605 32.310 31.700 0.009 0.000 0.951 155 G N -0.509 108.294 108.800 0.005 0.000 2.273 155 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.280 155 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.280 155 G C -0.121 174.779 174.900 0.001 0.000 1.047 155 G CA 0.781 45.883 45.100 0.003 0.000 0.869 155 G HN 0.879 nan 8.290 nan 0.000 0.502 160 V N 3.482 123.397 119.914 0.001 0.000 2.604 160 V HA 0.689 4.809 4.120 -0.000 0.000 0.305 160 V C -0.265 175.831 176.094 0.003 0.000 1.043 160 V CA -0.388 61.916 62.300 0.005 0.000 0.888 160 V CB 2.015 33.848 31.823 0.018 0.000 0.995 160 V HN 0.485 nan 8.190 nan 0.000 0.429 161 I N 2.592 123.163 120.570 0.001 0.000 2.692 161 I HA 0.626 4.795 4.170 -0.000 0.000 0.293 161 I C 0.240 176.354 176.117 -0.006 0.000 1.200 161 I CA -0.491 60.804 61.300 -0.009 0.000 1.036 161 I CB 2.502 40.490 38.000 -0.019 0.000 1.258 161 I HN 0.738 nan 8.210 nan 0.000 0.421 162 G N 1.660 110.451 108.800 -0.015 0.000 2.400 162 G HA2 0.411 4.371 3.960 -0.000 0.000 0.333 162 G HA3 0.411 4.371 3.960 -0.000 0.000 0.333 162 G C 0.776 175.643 174.900 -0.056 0.000 1.143 162 G CA -0.219 44.868 45.100 -0.022 0.000 0.914 162 G HN 0.720 nan 8.290 nan 0.000 0.480 163 S N 1.053 116.711 115.700 -0.070 0.000 2.400 163 S HA 0.100 4.570 4.470 -0.000 0.000 0.232 163 S C 2.038 176.541 174.600 -0.161 0.000 1.025 163 S CA 1.075 59.213 58.200 -0.103 0.000 0.993 163 S CB -0.795 62.341 63.200 -0.107 0.000 0.808 163 S HN 2.248 nan 8.310 nan 0.000 0.478 164 G N 1.623 110.302 108.800 -0.202 0.000 2.583 164 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.292 164 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.292 164 G C 0.678 175.386 174.900 -0.320 0.000 1.203 164 G CA 1.460 46.437 45.100 -0.205 0.000 0.987 164 G HN 1.296 nan 8.290 nan 0.000 0.554 165 T N -1.329 113.128 114.554 -0.160 0.000 3.186 165 T HA 0.519 4.869 4.350 -0.000 0.000 0.257 165 T C 1.968 176.629 174.700 -0.066 0.000 1.029 165 T CA 1.090 63.134 62.100 -0.093 0.000 0.916 165 T CB 0.754 69.609 68.868 -0.022 0.000 1.041 165 T HN 0.777 nan 8.240 nan 0.000 0.562 166 V N 1.498 121.359 119.914 -0.089 0.000 2.282 166 V HA -0.159 3.961 4.120 -0.000 0.000 0.249 166 V C 2.458 178.539 176.094 -0.022 0.000 1.057 166 V CA 1.907 64.180 62.300 -0.046 0.000 1.032 166 V CB -0.734 31.057 31.823 -0.054 0.000 0.645 166 V HN 0.525 nan 8.190 nan 0.000 0.447 167 L N 0.611 121.812 121.223 -0.035 0.000 2.046 167 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 167 L C 1.974 178.860 176.870 0.026 0.000 1.077 167 L CA 2.154 56.992 54.840 -0.003 0.000 0.747 167 L CB -0.971 41.087 42.059 -0.001 0.000 0.896 167 L HN 0.340 nan 8.230 nan 0.000 0.432 168 D N -0.872 119.548 120.400 0.033 0.000 2.117 168 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 168 D C 2.308 178.654 176.300 0.077 0.000 0.987 168 D CA 1.504 55.537 54.000 0.055 0.000 0.829 168 D CB -0.294 40.538 40.800 0.054 0.000 0.961 168 D HN 0.297 nan 8.370 nan 0.000 0.460 169 S N 0.011 115.754 115.700 0.071 0.000 2.382 169 S HA -0.143 4.327 4.470 -0.000 0.000 0.228 169 S C 2.042 176.705 174.600 0.104 0.000 1.027 169 S CA 1.075 59.350 58.200 0.124 0.000 0.991 169 S CB -0.263 62.999 63.200 0.104 0.000 0.823 169 S HN 0.383 nan 8.310 nan 0.000 0.469 170 A N 1.866 124.722 122.820 0.060 0.000 1.898 170 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 170 A C 2.139 179.770 177.584 0.079 0.000 1.181 170 A CA 1.021 53.081 52.037 0.038 0.000 0.620 170 A CB -0.425 18.584 19.000 0.015 0.000 0.819 170 A HN 0.383 nan 8.150 nan 0.000 0.442 171 R N -1.734 118.826 120.500 0.099 0.000 2.083 171 R HA -0.154 4.185 4.340 -0.000 0.000 0.237 171 R C 2.011 178.441 176.300 0.217 0.000 1.137 171 R CA 1.616 57.804 56.100 0.147 0.000 0.951 171 R CB -0.657 29.716 30.300 0.122 0.000 0.851 171 R HN 0.569 nan 8.270 nan 0.000 0.434 172 F N 2.110 122.058 119.950 -0.003 0.000 2.091 172 F HA -0.201 4.326 4.527 -0.000 0.000 0.299 172 F C 2.191 177.963 175.800 -0.047 0.000 1.103 172 F CA 1.531 59.495 58.000 -0.061 0.000 1.228 172 F CB -0.292 38.616 39.000 -0.154 0.000 0.984 172 F HN -0.140 nan 8.300 nan 0.000 0.477 173 R N -1.245 119.165 120.500 -0.150 0.000 2.066 173 R HA -0.200 4.139 4.340 -0.000 0.000 0.232 173 R C 2.259 178.506 176.300 -0.088 0.000 1.131 173 R CA 1.586 57.536 56.100 -0.250 0.000 0.955 173 R CB -1.002 29.189 30.300 -0.181 0.000 0.851 173 R HN 0.447 nan 8.270 nan 0.000 0.432 174 H N 1.000 120.035 119.070 -0.058 0.000 2.352 174 H HA -0.088 4.468 4.556 -0.000 0.000 0.299 174 H C 1.919 177.262 175.328 0.025 0.000 1.097 174 H CA 1.764 57.803 56.048 -0.014 0.000 1.311 174 H CB -0.198 29.572 29.762 0.013 0.000 1.377 174 H HN 0.064 nan 8.280 nan 0.000 0.504 175 L N -0.574 120.674 121.223 0.042 0.000 2.056 175 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 175 L C 2.687 179.604 176.870 0.078 0.000 1.078 175 L CA 1.398 56.271 54.840 0.056 0.000 0.749 175 L CB -0.358 41.822 42.059 0.202 0.000 0.901 175 L HN 0.408 nan 8.230 nan 0.000 0.433 176 M N -0.652 118.970 119.600 0.037 0.000 2.086 176 M HA -0.184 4.296 4.480 -0.000 0.000 0.261 176 M C 2.562 178.856 176.300 -0.011 0.000 1.067 176 M CA 1.888 57.218 55.300 0.049 0.000 1.116 176 M CB -0.511 32.010 32.600 -0.132 0.000 1.348 176 M HN 0.319 nan 8.290 nan 0.000 0.407 177 A N -0.264 122.495 122.820 -0.103 0.000 1.902 177 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 177 A C 1.968 179.506 177.584 -0.075 0.000 1.181 177 A CA 1.962 53.930 52.037 -0.115 0.000 0.623 177 A CB -0.766 18.161 19.000 -0.121 0.000 0.818 177 A HN 0.499 nan 8.150 nan 0.000 0.443 178 Q N -1.181 118.542 119.800 -0.127 0.000 2.124 178 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 178 Q C 1.813 177.824 176.000 0.019 0.000 0.977 178 Q CA 2.119 57.858 55.803 -0.107 0.000 0.850 178 Q CB -0.366 28.240 28.738 -0.220 0.000 0.901 178 Q HN 0.859 nan 8.270 nan 0.000 0.429 179 H N -1.484 117.601 119.070 0.024 0.000 2.502 179 H HA 0.198 4.754 4.556 -0.000 0.000 0.283 179 H C 1.405 176.804 175.328 0.119 0.000 1.015 179 H CA 1.087 57.202 56.048 0.111 0.000 1.298 179 H CB 0.213 30.113 29.762 0.231 0.000 1.411 179 H HN 0.341 nan 8.280 nan 0.000 0.556 180 A N -0.523 122.412 122.820 0.192 0.000 2.123 180 A HA 0.263 4.583 4.320 -0.000 0.000 0.214 180 A C 1.803 179.512 177.584 0.209 0.000 1.152 180 A CA 0.788 52.967 52.037 0.237 0.000 0.728 180 A CB -0.469 18.558 19.000 0.045 0.000 0.814 180 A HN 0.615 nan 8.150 nan 0.000 0.464 181 G N -1.518 107.333 108.800 0.085 0.000 2.171 181 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.238 181 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.238 181 G C -0.117 174.822 174.900 0.065 0.000 1.039 181 G CA 0.220 45.357 45.100 0.062 0.000 0.759 181 G HN 0.988 nan 8.290 nan 0.000 0.501 182 V N -0.632 119.302 119.914 0.033 0.000 3.078 182 V HA 0.547 4.667 4.120 -0.000 0.000 0.311 182 V C 0.212 176.331 176.094 0.042 0.000 1.138 182 V CA -0.556 61.765 62.300 0.036 0.000 1.007 182 V CB 2.097 33.901 31.823 -0.032 0.000 1.045 182 V HN 0.419 nan 8.190 nan 0.000 0.432 183 D N 1.678 122.148 120.400 0.118 0.000 2.423 183 D HA 0.256 4.896 4.640 -0.000 0.000 0.238 183 D C 1.384 177.677 176.300 -0.012 0.000 1.142 183 D CA 0.994 55.031 54.000 0.062 0.000 0.884 183 D CB 1.593 42.433 40.800 0.066 0.000 1.199 183 D HN 0.681 nan 8.370 nan 0.000 0.438 184 G N 1.186 109.963 108.800 -0.039 0.000 2.462 184 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.220 184 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.220 184 G C 1.435 176.257 174.900 -0.131 0.000 1.121 184 G CA 1.345 46.409 45.100 -0.059 0.000 0.758 184 G HN 0.672 nan 8.290 nan 0.000 0.559 185 T N -2.050 112.369 114.554 -0.226 0.000 2.929 185 T HA -0.110 4.240 4.350 -0.000 0.000 0.271 185 T C 1.808 176.293 174.700 -0.359 0.000 1.085 185 T CA 1.198 63.117 62.100 -0.302 0.000 1.125 185 T CB -0.432 68.210 68.868 -0.377 0.000 0.874 185 T HN 0.447 nan 8.240 nan 0.000 0.494 186 H N 1.376 120.390 119.070 -0.094 0.000 2.547 186 H HA 0.619 5.174 4.556 -0.000 0.000 0.266 186 H C 0.926 176.144 175.328 -0.184 0.000 0.988 186 H CA 0.173 56.141 56.048 -0.133 0.000 1.147 186 H CB -0.280 29.388 29.762 -0.157 0.000 1.365 186 H HN 0.559 nan 8.280 nan 0.000 0.589 187 A N 1.214 123.967 122.820 -0.112 0.000 2.305 187 A HA 0.384 4.704 4.320 -0.000 0.000 0.322 187 A C -0.554 176.946 177.584 -0.141 0.000 1.187 187 A CA -0.490 51.446 52.037 -0.168 0.000 0.825 187 A CB 1.376 20.251 19.000 -0.208 0.000 1.164 187 A HN 0.412 nan 8.150 nan 0.000 0.498 188 H N 0.989 119.891 119.070 -0.280 0.000 2.600 188 H HA 0.674 5.230 4.556 -0.000 0.000 0.357 188 H C -0.433 174.635 175.328 -0.432 0.000 1.106 188 H CA 0.295 56.151 56.048 -0.320 0.000 1.193 188 H CB 1.900 31.501 29.762 -0.268 0.000 1.594 188 H HN 1.181 nan 8.280 nan 0.000 0.526 189 G N 3.301 111.483 108.800 -1.030 0.000 2.429 189 G HA2 0.314 4.274 3.960 -0.000 0.000 0.300 189 G HA3 0.314 4.274 3.960 -0.000 0.000 0.300 189 G C -2.571 172.057 174.900 -0.452 0.000 1.598 189 G CA -0.717 43.939 45.100 -0.739 0.000 0.863 189 G HN 0.362 nan 8.290 nan 0.000 0.614 190 Y N -0.330 119.999 120.300 0.048 0.000 2.468 190 Y HA 0.671 5.221 4.550 -0.000 0.000 0.342 190 Y C 0.248 176.155 175.900 0.012 0.000 1.021 190 Y CA -1.244 56.864 58.100 0.013 0.000 1.079 190 Y CB 2.538 40.975 38.460 -0.038 0.000 1.226 190 Y HN 0.385 nan 8.280 nan 0.000 0.460 191 V N 4.940 124.927 119.914 0.121 0.000 2.370 191 V HA 0.448 4.568 4.120 -0.000 0.000 0.283 191 V C -0.252 175.822 176.094 -0.034 0.000 1.023 191 V CA -0.737 61.529 62.300 -0.056 0.000 0.857 191 V CB 1.037 32.807 31.823 -0.088 0.000 0.985 191 V HN 0.574 nan 8.190 nan 0.000 0.443 192 L N 4.124 125.309 121.223 -0.062 0.000 2.322 192 L HA 0.968 5.307 4.340 -0.000 0.000 0.269 192 L C 0.966 177.779 176.870 -0.095 0.000 1.012 192 L CA 0.090 54.882 54.840 -0.080 0.000 0.815 192 L CB 1.743 43.760 42.059 -0.070 0.000 1.295 192 L HN 0.874 nan 8.230 nan 0.000 0.438 193 G N 1.146 109.869 108.800 -0.127 0.000 2.481 193 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.230 193 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.230 193 G C -0.442 174.400 174.900 -0.096 0.000 1.210 193 G CA -0.214 44.798 45.100 -0.145 0.000 0.936 193 G HN 0.733 nan 8.290 nan 0.000 0.583 194 E N 0.657 120.810 120.200 -0.078 0.000 2.338 194 E HA 0.329 4.679 4.350 -0.000 0.000 0.272 194 E C -0.138 176.458 176.600 -0.006 0.000 1.029 194 E CA -0.437 55.932 56.400 -0.051 0.000 0.872 194 E CB 0.345 30.006 29.700 -0.064 0.000 1.015 194 E HN 0.603 nan 8.360 nan 0.000 0.417 195 H N 3.599 122.613 119.070 -0.093 0.000 3.086 195 H HA 0.365 4.921 4.556 -0.000 0.000 0.265 195 H C 0.054 175.334 175.328 -0.079 0.000 1.092 195 H CA 1.313 57.313 56.048 -0.079 0.000 1.487 195 H CB -0.104 29.614 29.762 -0.072 0.000 1.514 195 H HN 0.705 nan 8.280 nan 0.000 0.497 196 G N 3.724 112.352 108.800 -0.287 0.000 2.334 196 G HA2 -0.187 3.772 3.960 -0.000 0.000 0.249 196 G HA3 -0.187 3.772 3.960 -0.000 0.000 0.249 196 G C 0.181 174.991 174.900 -0.150 0.000 1.327 196 G CA -0.112 44.811 45.100 -0.295 0.000 0.979 196 G HN 0.480 nan 8.290 nan 0.000 0.471 197 D N -0.408 119.923 120.400 -0.115 0.000 2.310 197 D HA -0.008 4.631 4.640 -0.000 0.000 0.212 197 D C 2.139 178.408 176.300 -0.052 0.000 0.965 197 D CA 2.150 56.108 54.000 -0.070 0.000 0.879 197 D CB 0.196 40.965 40.800 -0.051 0.000 0.921 197 D HN 0.405 nan 8.370 nan 0.000 0.510 198 S N -0.615 115.053 115.700 -0.054 0.000 2.556 198 S HA -0.014 4.455 4.470 -0.000 0.000 0.216 198 S C 0.352 174.925 174.600 -0.046 0.000 0.970 198 S CA -0.538 57.639 58.200 -0.038 0.000 0.912 198 S CB -0.360 62.824 63.200 -0.027 0.000 0.790 198 S HN 0.373 nan 8.310 nan 0.000 0.504 199 E N 0.933 121.098 120.200 -0.058 0.000 2.404 199 E HA 0.241 4.591 4.350 -0.000 0.000 0.261 199 E C -0.831 175.723 176.600 -0.076 0.000 1.074 199 E CA -0.442 55.920 56.400 -0.063 0.000 0.917 199 E CB 0.718 30.386 29.700 -0.054 0.000 0.965 199 E HN 0.086 nan 8.360 nan 0.000 0.433 200 V N 3.533 123.395 119.914 -0.086 0.000 2.435 200 V HA 0.199 4.319 4.120 -0.000 0.000 0.290 200 V C 0.210 176.196 176.094 -0.179 0.000 1.030 200 V CA -0.795 61.451 62.300 -0.090 0.000 0.881 200 V CB 1.199 32.995 31.823 -0.045 0.000 0.983 200 V HN 0.586 nan 8.190 nan 0.000 0.445 201 L N 4.199 125.255 121.223 -0.278 0.000 2.278 201 L HA 0.461 4.801 4.340 -0.000 0.000 0.287 201 L C 0.884 177.522 176.870 -0.387 0.000 1.072 201 L CA -0.325 54.136 54.840 -0.632 0.000 0.819 201 L CB 1.287 42.712 42.059 -1.056 0.000 1.176 201 L HN 0.795 nan 8.230 nan 0.000 0.435 202 A N 3.835 126.529 122.820 -0.210 0.000 3.063 202 A HA 0.070 4.389 4.320 -0.000 0.000 0.263 202 A C 0.783 178.456 177.584 0.147 0.000 1.736 202 A CA -0.444 51.623 52.037 0.051 0.000 1.408 202 A CB -0.595 18.508 19.000 0.172 0.000 1.108 202 A HN 0.946 nan 8.150 nan 0.000 0.621 203 W N 0.920 122.353 121.300 0.221 0.000 2.305 203 W HA -0.341 4.319 4.660 -0.000 0.000 0.308 203 W C 2.624 179.282 176.519 0.232 0.000 1.226 203 W CA 2.000 59.525 57.345 0.300 0.000 1.253 203 W CB -0.252 29.343 29.460 0.225 0.000 1.146 203 W HN 0.750 nan 8.180 nan 0.000 0.507 204 S N -0.554 115.379 115.700 0.388 0.000 2.440 204 S HA -0.193 4.276 4.470 -0.000 0.000 0.238 204 S C 1.532 176.268 174.600 0.227 0.000 1.010 204 S CA 1.408 59.772 58.200 0.274 0.000 0.972 204 S CB -0.821 62.505 63.200 0.210 0.000 0.774 204 S HN 0.233 nan 8.310 nan 0.000 0.501 205 S N 0.164 116.002 115.700 0.230 0.000 2.650 205 S HA 0.684 5.154 4.470 -0.000 0.000 0.240 205 S C 0.373 175.067 174.600 0.157 0.000 1.007 205 S CA -0.180 58.132 58.200 0.187 0.000 0.984 205 S CB 0.066 63.402 63.200 0.225 0.000 0.910 205 S HN 0.698 nan 8.310 nan 0.000 0.509 206 A N 1.832 124.752 122.820 0.166 0.000 2.450 206 A HA 0.734 5.054 4.320 -0.000 0.000 0.255 206 A C -0.294 177.302 177.584 0.020 0.000 1.096 206 A CA -0.070 51.990 52.037 0.039 0.000 0.778 206 A CB 0.103 19.158 19.000 0.092 0.000 1.031 206 A HN 0.569 nan 8.150 nan 0.000 0.494 207 M N 2.614 122.182 119.600 -0.053 0.000 2.386 207 M HA 0.484 4.963 4.480 -0.000 0.000 0.293 207 M C -0.206 175.998 176.300 -0.161 0.000 1.120 207 M CA -0.044 55.211 55.300 -0.075 0.000 0.909 207 M CB 2.409 34.968 32.600 -0.069 0.000 1.661 207 M HN 0.305 nan 8.290 nan 0.000 0.452 208 V N 2.722 122.502 119.914 -0.222 0.000 3.426 208 V HA 0.237 4.356 4.120 -0.000 0.000 0.271 208 V C -1.886 173.975 176.094 -0.388 0.000 1.530 208 V CA -0.115 61.945 62.300 -0.400 0.000 1.021 208 V CB -0.090 31.282 31.823 -0.752 0.000 0.824 208 V HN 0.650 nan 8.190 nan 0.000 0.432 209 P HA -0.088 nan 4.420 nan 0.000 0.271 209 P C 1.480 178.762 177.300 -0.029 0.000 1.382 209 P CA 1.597 64.705 63.100 0.013 0.000 0.790 209 P CB -0.115 31.610 31.700 0.042 0.000 1.380 210 A N -1.123 121.461 122.820 -0.394 0.000 2.580 210 A HA -0.416 3.904 4.320 -0.000 0.000 0.301 210 A C 1.914 179.406 177.584 -0.152 0.000 3.557 210 A CA 2.885 54.682 52.037 -0.399 0.000 1.082 210 A CB -2.515 16.507 19.000 0.037 0.000 1.331 210 A HN 0.525 nan 8.150 nan 0.000 0.665 211 D N -2.064 118.302 120.400 -0.057 0.000 2.144 211 D HA -0.069 4.571 4.640 -0.000 0.000 0.199 211 D C 1.470 177.756 176.300 -0.024 0.000 0.984 211 D CA 1.449 55.438 54.000 -0.019 0.000 0.834 211 D CB -0.395 40.411 40.800 0.010 0.000 0.955 211 D HN 0.681 nan 8.370 nan 0.000 0.465 212 F N 0.754 120.610 119.950 -0.156 0.000 2.206 212 F HA -0.139 4.388 4.527 -0.000 0.000 0.298 212 F C 2.102 177.816 175.800 -0.143 0.000 1.090 212 F CA 0.936 58.850 58.000 -0.145 0.000 1.323 212 F CB 0.015 38.917 39.000 -0.164 0.000 1.028 212 F HN -0.184 nan 8.300 nan 0.000 0.492 213 M N 0.015 119.555 119.600 -0.101 0.000 2.175 213 M HA -0.200 4.280 4.480 -0.000 0.000 0.264 213 M C 2.228 178.459 176.300 -0.115 0.000 1.063 213 M CA 1.406 56.643 55.300 -0.105 0.000 1.119 213 M CB -1.623 30.928 32.600 -0.081 0.000 1.377 213 M HN 0.349 nan 8.290 nan 0.000 0.415 214 Q N 0.039 119.781 119.800 -0.096 0.000 2.167 214 Q HA -0.080 4.260 4.340 -0.000 0.000 0.202 214 Q C 1.923 177.849 176.000 -0.123 0.000 0.970 214 Q CA 1.674 57.437 55.803 -0.066 0.000 0.855 214 Q CB 0.068 28.787 28.738 -0.033 0.000 0.911 214 Q HN 0.496 nan 8.270 nan 0.000 0.438 215 A N -0.099 122.595 122.820 -0.211 0.000 2.016 215 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 215 A C 1.743 179.146 177.584 -0.301 0.000 1.162 215 A CA 0.707 52.597 52.037 -0.244 0.000 0.662 215 A CB 0.059 18.889 19.000 -0.284 0.000 0.812 215 A HN 0.319 nan 8.150 nan 0.000 0.450 216 Q N -0.784 118.772 119.800 -0.406 0.000 2.319 216 Q HA 0.034 4.373 4.340 -0.000 0.000 0.202 216 Q C -0.119 175.780 176.000 -0.168 0.000 0.896 216 Q CA 0.103 55.704 55.803 -0.337 0.000 0.942 216 Q CB 0.078 28.526 28.738 -0.483 0.000 1.083 216 Q HN 0.657 nan 8.270 nan 0.000 0.510 217 N N 0.681 119.306 118.700 -0.125 0.000 2.725 217 N HA -0.189 4.551 4.740 -0.000 0.000 0.251 217 N C -1.370 174.132 175.510 -0.013 0.000 1.031 217 N CA 0.402 53.421 53.050 -0.052 0.000 0.720 217 N CB -1.313 37.147 38.487 -0.044 0.000 0.930 217 N HN 0.233 nan 8.380 nan 0.000 0.543 218 L N 0.422 121.652 121.223 0.012 0.000 2.331 218 L HA 0.617 4.957 4.340 -0.000 0.000 0.275 218 L C -1.642 175.344 176.870 0.193 0.000 1.022 218 L CA -1.945 52.948 54.840 0.089 0.000 0.812 218 L CB 1.374 43.497 42.059 0.107 0.000 1.257 218 L HN 0.034 nan 8.230 nan 0.000 0.435 219 P HA -0.044 nan 4.420 nan 0.000 0.271 219 P C -1.296 176.273 177.300 0.448 0.000 1.226 219 P CA 0.014 63.282 63.100 0.280 0.000 0.765 219 P CB 0.477 32.308 31.700 0.219 0.000 0.835 220 W N 5.260 126.593 121.300 0.054 0.000 2.968 220 W HA 0.259 4.919 4.660 -0.000 0.000 0.337 220 W C -1.154 175.338 176.519 -0.046 0.000 1.060 220 W CA -0.443 56.897 57.345 -0.009 0.000 1.240 220 W CB 2.176 31.642 29.460 0.010 0.000 1.370 220 W HN 0.553 nan 8.180 nan 0.000 0.459 221 N N 0.998 119.398 118.700 -0.500 0.000 3.339 221 N HA 0.127 4.867 4.740 -0.000 0.000 0.275 221 N C 0.142 175.321 175.510 -0.553 0.000 1.514 221 N CA -0.620 52.191 53.050 -0.399 0.000 0.879 221 N CB 0.842 39.218 38.487 -0.185 0.000 1.557 221 N HN 0.331 nan 8.380 nan 0.000 0.524 222 E N -0.773 119.202 120.200 -0.374 0.000 2.097 222 E HA -0.245 4.105 4.350 -0.000 0.000 0.196 222 E C 0.825 177.228 176.600 -0.328 0.000 1.000 222 E CA 1.759 57.944 56.400 -0.358 0.000 0.804 222 E CB -0.089 29.476 29.700 -0.224 0.000 0.740 222 E HN 0.477 nan 8.360 nan 0.000 0.454 223 Q N -0.195 119.455 119.800 -0.250 0.000 2.123 223 Q HA -0.070 4.270 4.340 -0.000 0.000 0.199 223 Q C 2.201 178.076 176.000 -0.208 0.000 0.966 223 Q CA 0.701 56.396 55.803 -0.180 0.000 0.845 223 Q CB -0.055 28.616 28.738 -0.111 0.000 0.907 223 Q HN 0.101 nan 8.270 nan 0.000 0.439 224 V N 0.647 120.380 119.914 -0.301 0.000 2.343 224 V HA -0.276 3.843 4.120 -0.000 0.000 0.247 224 V C 2.114 177.931 176.094 -0.461 0.000 1.051 224 V CA 1.896 63.979 62.300 -0.361 0.000 1.036 224 V CB -0.366 31.154 31.823 -0.506 0.000 0.654 224 V HN 0.308 nan 8.190 nan 0.000 0.451 225 R N -0.162 119.920 120.500 -0.697 0.000 2.115 225 R HA -0.040 4.300 4.340 -0.000 0.000 0.230 225 R C 2.344 178.519 176.300 -0.207 0.000 1.111 225 R CA 1.299 56.993 56.100 -0.677 0.000 0.976 225 R CB -0.453 29.122 30.300 -1.209 0.000 0.870 225 R HN 0.533 nan 8.270 nan 0.000 0.445 226 A N 1.076 123.777 122.820 -0.200 0.000 2.014 226 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 226 A C 1.997 179.581 177.584 -0.000 0.000 1.163 226 A CA 1.198 53.195 52.037 -0.066 0.000 0.652 226 A CB -0.115 18.833 19.000 -0.087 0.000 0.808 226 A HN 0.040 nan 8.150 nan 0.000 0.449 227 K N 0.424 120.813 120.400 -0.017 0.000 2.103 227 K HA 0.097 4.417 4.320 -0.000 0.000 0.204 227 K C 1.507 178.163 176.600 0.093 0.000 1.052 227 K CA 1.270 57.576 56.287 0.032 0.000 0.945 227 K CB -0.490 32.025 32.500 0.025 0.000 0.722 227 K HN 0.469 nan 8.250 nan 0.000 0.443 228 I N 0.950 121.604 120.570 0.141 0.000 2.315 228 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 228 I C 2.115 178.380 176.117 0.245 0.000 1.117 228 I CA 1.419 62.870 61.300 0.253 0.000 1.404 228 I CB -0.343 37.919 38.000 0.437 0.000 1.071 228 I HN 0.326 nan 8.210 nan 0.000 0.419 229 D N 0.940 121.492 120.400 0.253 0.000 2.178 229 D HA -0.250 4.390 4.640 -0.000 0.000 0.201 229 D C 2.006 178.355 176.300 0.082 0.000 0.980 229 D CA 1.226 55.328 54.000 0.170 0.000 0.842 229 D CB 0.112 41.030 40.800 0.198 0.000 0.948 229 D HN 0.439 nan 8.370 nan 0.000 0.472 230 E N -0.292 119.956 120.200 0.079 0.000 2.072 230 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 230 E C 2.044 178.679 176.600 0.058 0.000 0.985 230 E CA 1.162 57.593 56.400 0.052 0.000 0.801 230 E CB -0.304 29.422 29.700 0.045 0.000 0.750 230 E HN 0.266 nan 8.360 nan 0.000 0.452 231 G N -0.367 108.486 108.800 0.088 0.000 2.471 231 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.219 231 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.219 231 G C 1.465 176.421 174.900 0.093 0.000 1.125 231 G CA 1.060 46.218 45.100 0.097 0.000 0.775 231 G HN 0.246 nan 8.290 nan 0.000 0.548 232 T N 0.074 114.678 114.554 0.084 0.000 3.043 232 T HA 0.069 4.419 4.350 -0.000 0.000 0.263 232 T C 2.146 176.856 174.700 0.016 0.000 1.094 232 T CA 0.288 62.421 62.100 0.055 0.000 1.127 232 T CB 0.069 68.936 68.868 -0.002 0.000 0.905 232 T HN 0.244 nan 8.240 nan 0.000 0.490 233 R N 0.950 121.454 120.500 0.007 0.000 2.393 233 R HA 0.270 4.610 4.340 -0.000 0.000 0.244 233 R C 0.503 176.798 176.300 -0.008 0.000 0.920 233 R CA -0.286 55.807 56.100 -0.012 0.000 1.076 233 R CB -0.103 30.183 30.300 -0.022 0.000 1.119 233 R HN 0.414 nan 8.270 nan 0.000 0.524 247 Y N 4.185 124.223 120.300 -0.436 0.000 2.672 247 Y HA 0.336 4.886 4.550 -0.000 0.000 0.272 247 Y C 0.717 176.482 175.900 -0.224 0.000 1.055 247 Y CA -0.702 57.247 58.100 -0.252 0.000 1.151 247 Y CB -0.100 38.252 38.460 -0.180 0.000 1.190 247 Y HN 0.665 nan 8.280 nan 0.000 0.574 248 Y N -0.471 119.896 120.300 0.113 0.000 2.220 248 Y HA -0.031 4.519 4.550 -0.000 0.000 0.291 248 Y C 2.416 178.350 175.900 0.057 0.000 1.129 248 Y CA 1.273 59.428 58.100 0.092 0.000 1.161 248 Y CB -0.790 37.709 38.460 0.066 0.000 0.997 248 Y HN 0.311 nan 8.280 nan 0.000 0.522 249 G N 0.108 109.010 108.800 0.170 0.000 2.446 249 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.217 249 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.217 249 G C 1.681 176.623 174.900 0.070 0.000 1.168 249 G CA 1.327 46.480 45.100 0.087 0.000 0.771 249 G HN 0.369 nan 8.290 nan 0.000 0.551 250 I N 1.572 122.190 120.570 0.080 0.000 2.406 250 I HA 0.149 4.319 4.170 -0.000 0.000 0.249 250 I C 2.743 178.896 176.117 0.059 0.000 1.122 250 I CA 1.382 62.721 61.300 0.065 0.000 1.431 250 I CB -0.763 37.296 38.000 0.098 0.000 1.087 250 I HN 0.093 nan 8.210 nan 0.000 0.424 251 G N 0.290 109.143 108.800 0.088 0.000 2.476 251 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.218 251 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.218 251 G C 1.743 176.680 174.900 0.061 0.000 1.164 251 G CA 0.934 46.081 45.100 0.077 0.000 0.768 251 G HN 0.589 nan 8.290 nan 0.000 0.560 252 A N 0.960 123.823 122.820 0.073 0.000 1.930 252 A HA 0.326 4.646 4.320 -0.000 0.000 0.217 252 A C 2.807 180.399 177.584 0.012 0.000 1.175 252 A CA 2.170 54.230 52.037 0.039 0.000 0.627 252 A CB -0.704 18.321 19.000 0.041 0.000 0.815 252 A HN 0.812 nan 8.150 nan 0.000 0.443 253 A N -0.600 122.228 122.820 0.013 0.000 1.898 253 A HA 0.000 4.320 4.320 -0.000 0.000 0.216 253 A C 1.965 179.541 177.584 -0.013 0.000 1.181 253 A CA 1.595 53.629 52.037 -0.005 0.000 0.620 253 A CB -0.533 18.461 19.000 -0.009 0.000 0.819 253 A HN 0.383 nan 8.150 nan 0.000 0.442 254 L N -0.353 120.865 121.223 -0.008 0.000 2.079 254 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 254 L C 2.881 179.739 176.870 -0.021 0.000 1.081 254 L CA 1.894 56.723 54.840 -0.017 0.000 0.752 254 L CB -1.135 40.916 42.059 -0.013 0.000 0.896 254 L HN 0.430 nan 8.230 nan 0.000 0.433 255 A N -1.306 121.504 122.820 -0.017 0.000 1.929 255 A HA -0.149 4.170 4.320 -0.000 0.000 0.216 255 A C 2.572 180.138 177.584 -0.030 0.000 1.176 255 A CA 1.238 53.259 52.037 -0.026 0.000 0.628 255 A CB -0.387 18.596 19.000 -0.029 0.000 0.816 255 A HN 0.305 nan 8.150 nan 0.000 0.444 256 R N -0.375 120.110 120.500 -0.025 0.000 2.073 256 R HA -0.046 4.294 4.340 -0.000 0.000 0.234 256 R C 2.081 178.367 176.300 -0.024 0.000 1.134 256 R CA 1.511 57.597 56.100 -0.024 0.000 0.952 256 R CB -1.323 28.964 30.300 -0.020 0.000 0.850 256 R HN 0.746 nan 8.270 nan 0.000 0.433 257 I N 0.373 120.929 120.570 -0.025 0.000 2.179 257 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 257 I C 2.521 178.622 176.117 -0.026 0.000 1.088 257 I CA 1.844 63.129 61.300 -0.026 0.000 1.357 257 I CB -0.705 37.277 38.000 -0.030 0.000 1.051 257 I HN 0.286 nan 8.210 nan 0.000 0.409 258 T N 0.139 114.675 114.554 -0.029 0.000 2.684 258 T HA -0.220 4.129 4.350 -0.000 0.000 0.267 258 T C 1.757 176.439 174.700 -0.029 0.000 1.036 258 T CA 1.644 63.726 62.100 -0.031 0.000 1.148 258 T CB -0.359 68.488 68.868 -0.035 0.000 0.863 258 T HN 0.417 nan 8.240 nan 0.000 0.436 259 E N 1.048 121.229 120.200 -0.031 0.000 2.153 259 E HA -0.044 4.305 4.350 -0.000 0.000 0.194 259 E C 2.527 179.113 176.600 -0.023 0.000 0.988 259 E CA 0.867 57.248 56.400 -0.031 0.000 0.811 259 E CB -0.262 29.418 29.700 -0.034 0.000 0.746 259 E HN 0.495 nan 8.360 nan 0.000 0.466 260 A N 0.767 123.575 122.820 -0.021 0.000 1.940 260 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 260 A C 2.450 180.025 177.584 -0.015 0.000 1.176 260 A CA 1.351 53.378 52.037 -0.016 0.000 0.631 260 A CB -0.551 18.440 19.000 -0.015 0.000 0.814 260 A HN 0.128 nan 8.150 nan 0.000 0.446 261 V N -0.069 119.835 119.914 -0.018 0.000 2.302 261 V HA -0.194 3.925 4.120 -0.000 0.000 0.243 261 V C 2.530 178.616 176.094 -0.014 0.000 1.036 261 V CA 1.710 64.001 62.300 -0.016 0.000 1.020 261 V CB -0.858 30.954 31.823 -0.018 0.000 0.657 261 V HN 0.562 nan 8.190 nan 0.000 0.453 262 L N -0.226 120.987 121.223 -0.017 0.000 2.081 262 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 262 L C 2.454 179.317 176.870 -0.012 0.000 1.080 262 L CA 1.750 56.581 54.840 -0.016 0.000 0.754 262 L CB -0.509 41.538 42.059 -0.021 0.000 0.893 262 L HN 0.261 nan 8.230 nan 0.000 0.433 263 R N -0.316 120.176 120.500 -0.013 0.000 2.393 263 R HA 0.029 4.369 4.340 -0.000 0.000 0.244 263 R C -0.172 176.124 176.300 -0.007 0.000 0.920 263 R CA 0.094 56.189 56.100 -0.010 0.000 1.076 263 R CB -0.076 30.217 30.300 -0.011 0.000 1.119 263 R HN 0.180 nan 8.270 nan 0.000 0.524 264 D N 1.345 121.740 120.400 -0.007 0.000 2.904 264 D HA -0.205 4.434 4.640 -0.000 0.000 0.231 264 D C 0.505 176.802 176.300 -0.004 0.000 1.185 264 D CA 0.570 54.567 54.000 -0.005 0.000 0.783 264 D CB -0.394 40.404 40.800 -0.003 0.000 0.961 264 D HN 0.233 nan 8.370 nan 0.000 0.409 265 R N 1.375 121.871 120.500 -0.005 0.000 2.312 265 R HA 0.147 4.486 4.340 -0.000 0.000 0.205 265 R C 0.528 176.828 176.300 -0.000 0.000 0.904 265 R CA 0.106 56.203 56.100 -0.004 0.000 1.052 265 R CB 0.263 30.559 30.300 -0.006 0.000 1.014 265 R HN 0.290 nan 8.270 nan 0.000 0.503 266 R N -0.875 119.625 120.500 0.000 0.000 3.422 266 R HA -0.167 4.173 4.340 -0.000 0.000 0.267 266 R C -0.859 175.446 176.300 0.008 0.000 1.074 266 R CA 0.873 56.975 56.100 0.004 0.000 0.718 266 R CB -2.879 27.424 30.300 0.006 0.000 1.157 266 R HN 0.300 nan 8.270 nan 0.000 0.440 267 A N 0.331 123.154 122.820 0.005 0.000 2.401 267 A HA 0.465 4.785 4.320 -0.000 0.000 0.259 267 A C 0.805 178.399 177.584 0.017 0.000 1.103 267 A CA -0.373 51.671 52.037 0.011 0.000 0.789 267 A CB 0.871 19.872 19.000 0.003 0.000 1.035 267 A HN 0.142 nan 8.150 nan 0.000 0.491 268 V N 4.426 124.364 119.914 0.041 0.000 2.372 268 V HA 0.276 4.395 4.120 -0.000 0.000 0.261 268 V C -0.051 176.078 176.094 0.058 0.000 1.055 268 V CA 0.414 62.750 62.300 0.060 0.000 0.930 268 V CB -0.541 31.363 31.823 0.135 0.000 1.031 268 V HN 0.647 nan 8.190 nan 0.000 0.479 269 L N 4.241 125.468 121.223 0.007 0.000 2.386 269 L HA 0.499 4.839 4.340 -0.000 0.000 0.271 269 L C 0.554 177.388 176.870 -0.059 0.000 0.993 269 L CA -0.649 54.187 54.840 -0.007 0.000 0.819 269 L CB 2.581 44.629 42.059 -0.019 0.000 1.294 269 L HN 0.622 nan 8.230 nan 0.000 0.414 270 T N -0.089 114.432 114.554 -0.055 0.000 3.945 270 T HA 0.345 4.695 4.350 -0.000 0.000 0.306 270 T C 0.071 174.717 174.700 -0.090 0.000 1.475 270 T CA -0.659 61.377 62.100 -0.107 0.000 1.177 270 T CB -0.745 68.076 68.868 -0.078 0.000 1.272 270 T HN 0.316 nan 8.240 nan 0.000 0.930 271 V N -0.232 119.629 119.914 -0.089 0.000 2.904 271 V HA 0.671 4.791 4.120 -0.000 0.000 0.305 271 V C 0.527 176.572 176.094 -0.082 0.000 1.067 271 V CA -1.089 61.163 62.300 -0.080 0.000 1.044 271 V CB 1.427 33.213 31.823 -0.062 0.000 1.050 271 V HN 0.540 nan 8.190 nan 0.000 0.475 272 S N 1.729 117.387 115.700 -0.071 0.000 2.452 272 S HA 0.760 5.230 4.470 -0.000 0.000 0.284 272 S C -0.126 174.449 174.600 -0.041 0.000 1.171 272 S CA 0.230 58.394 58.200 -0.061 0.000 1.064 272 S CB -0.019 63.148 63.200 -0.056 0.000 0.967 272 S HN 1.674 nan 8.310 nan 0.000 0.484 273 A N 6.000 128.798 122.820 -0.036 0.000 2.556 273 A HA 0.824 5.144 4.320 -0.000 0.000 0.294 273 A C -3.077 174.508 177.584 0.003 0.000 1.091 273 A CA -1.986 50.042 52.037 -0.015 0.000 0.704 273 A CB 1.011 20.001 19.000 -0.017 0.000 1.300 273 A HN 0.575 nan 8.150 nan 0.000 0.406 274 P HA 0.159 nan 4.420 nan 0.000 0.261 274 P C -0.514 176.823 177.300 0.060 0.000 1.183 274 P CA 0.844 63.966 63.100 0.037 0.000 0.761 274 P CB 0.342 32.063 31.700 0.034 0.000 0.785 275 T N 6.566 121.179 114.554 0.099 0.000 2.912 275 T HA 0.245 4.595 4.350 -0.000 0.000 0.326 275 T C -1.520 173.290 174.700 0.184 0.000 1.080 275 T CA -1.461 60.742 62.100 0.172 0.000 1.000 275 T CB 1.230 70.252 68.868 0.257 0.000 1.008 275 T HN 0.271 nan 8.240 nan 0.000 0.473 276 P HA -0.116 nan 4.420 nan 0.000 0.218 276 P C 0.995 178.304 177.300 0.016 0.000 1.148 276 P CA 1.156 64.292 63.100 0.061 0.000 0.822 276 P CB 0.424 32.145 31.700 0.036 0.000 0.784 277 E N -1.407 118.776 120.200 -0.028 0.000 2.331 277 E HA -0.110 4.240 4.350 -0.000 0.000 0.199 277 E C 0.372 176.718 176.600 -0.424 0.000 1.008 277 E CA 1.061 57.301 56.400 -0.267 0.000 0.843 277 E CB -0.584 28.858 29.700 -0.430 0.000 0.761 277 E HN 0.466 nan 8.360 nan 0.000 0.507 286 S N 1.765 117.479 115.700 0.023 0.000 2.474 286 S HA 0.824 5.294 4.470 -0.000 0.000 0.276 286 S C -0.510 174.073 174.600 -0.029 0.000 1.227 286 S CA 0.017 58.218 58.200 0.003 0.000 1.050 286 S CB -0.419 62.780 63.200 -0.002 0.000 0.939 286 S HN 1.770 nan 8.310 nan 0.000 0.490 287 L N 2.390 123.582 121.223 -0.051 0.000 2.510 287 L HA 0.760 5.100 4.340 -0.000 0.000 0.252 287 L C -0.469 176.341 176.870 -0.100 0.000 1.091 287 L CA -0.914 53.871 54.840 -0.092 0.000 0.888 287 L CB 1.138 43.102 42.059 -0.159 0.000 1.507 287 L HN 0.314 nan 8.230 nan 0.000 0.407 288 S N 0.822 116.454 115.700 -0.114 0.000 2.475 288 S HA 0.862 5.332 4.470 -0.000 0.000 0.281 288 S C -0.446 174.062 174.600 -0.153 0.000 1.198 288 S CA -0.374 57.755 58.200 -0.118 0.000 1.063 288 S CB 0.131 63.272 63.200 -0.098 0.000 0.972 288 S HN 0.477 nan 8.310 nan 0.000 0.486 289 L N 3.715 124.833 121.223 -0.176 0.000 2.341 289 L HA 0.573 4.913 4.340 -0.000 0.000 0.254 289 L C -2.485 174.201 176.870 -0.306 0.000 1.040 289 L CA -2.871 51.822 54.840 -0.244 0.000 0.837 289 L CB 2.239 44.150 42.059 -0.247 0.000 1.425 289 L HN 0.335 nan 8.230 nan 0.000 0.414 290 P HA 0.185 nan 4.420 nan 0.000 0.271 290 P C -1.378 175.761 177.300 -0.268 0.000 1.226 290 P CA 0.009 62.817 63.100 -0.486 0.000 0.765 290 P CB 0.433 31.561 31.700 -0.954 0.000 0.835 291 R N 1.811 122.213 120.500 -0.163 0.000 2.621 291 R HA 0.455 4.795 4.340 -0.000 0.000 0.284 291 R C -0.824 175.443 176.300 -0.055 0.000 0.998 291 R CA -1.236 54.800 56.100 -0.106 0.000 0.895 291 R CB 2.053 32.295 30.300 -0.096 0.000 1.195 291 R HN 0.191 nan 8.270 nan 0.000 0.450 292 V N 3.513 123.407 119.914 -0.034 0.000 2.470 292 V HA 0.155 4.275 4.120 -0.000 0.000 0.276 292 V C 0.108 176.194 176.094 -0.015 0.000 1.040 292 V CA -0.216 62.077 62.300 -0.012 0.000 1.008 292 V CB 1.121 32.943 31.823 -0.002 0.000 0.990 292 V HN 0.418 nan 8.190 nan 0.000 0.477 293 V N 4.667 124.574 119.914 -0.011 0.000 2.555 293 V HA 0.951 5.071 4.120 -0.000 0.000 0.302 293 V C 0.590 176.678 176.094 -0.009 0.000 1.038 293 V CA 0.240 62.532 62.300 -0.014 0.000 0.887 293 V CB 1.478 33.290 31.823 -0.018 0.000 0.991 293 V HN 1.012 nan 8.190 nan 0.000 0.434 294 G N 2.794 111.589 108.800 -0.009 0.000 2.947 294 G HA2 0.379 4.339 3.960 -0.000 0.000 0.293 294 G HA3 0.379 4.339 3.960 -0.000 0.000 0.293 294 G C 0.348 175.244 174.900 -0.008 0.000 1.243 294 G CA -0.321 44.775 45.100 -0.007 0.000 0.802 294 G HN 0.541 nan 8.290 nan 0.000 0.560 295 R N -0.298 120.198 120.500 -0.006 0.000 2.096 295 R HA -0.057 4.283 4.340 -0.000 0.000 0.235 295 R C 2.043 178.339 176.300 -0.006 0.000 1.127 295 R CA 1.869 57.965 56.100 -0.007 0.000 0.968 295 R CB -0.184 30.113 30.300 -0.004 0.000 0.861 295 R HN 0.546 nan 8.270 nan 0.000 0.440 296 Q N -0.506 119.291 119.800 -0.005 0.000 2.365 296 Q HA 0.174 4.514 4.340 -0.000 0.000 0.203 296 Q C 0.569 176.565 176.000 -0.006 0.000 0.929 296 Q CA 0.177 55.977 55.803 -0.004 0.000 0.948 296 Q CB 1.086 29.823 28.738 -0.002 0.000 1.043 296 Q HN 0.578 nan 8.270 nan 0.000 0.505 297 G N 0.309 109.104 108.800 -0.008 0.000 2.503 297 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.235 297 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.235 297 G C -0.442 174.451 174.900 -0.012 0.000 1.179 297 G CA -0.496 44.597 45.100 -0.011 0.000 0.944 297 G HN 0.081 nan 8.290 nan 0.000 0.580 298 V N 2.769 122.675 119.914 -0.013 0.000 2.421 298 V HA 0.398 4.518 4.120 -0.000 0.000 0.271 298 V C 1.328 177.416 176.094 -0.010 0.000 1.031 298 V CA 0.222 62.512 62.300 -0.016 0.000 1.032 298 V CB 0.097 31.908 31.823 -0.020 0.000 1.009 298 V HN 0.596 nan 8.190 nan 0.000 0.477 302 T N 1.639 116.168 114.554 -0.041 0.000 2.824 302 T HA 0.601 4.950 4.350 -0.000 0.000 0.282 302 T C -0.884 173.727 174.700 -0.149 0.000 0.993 302 T CA -0.620 61.395 62.100 -0.143 0.000 0.967 302 T CB 0.777 69.517 68.868 -0.214 0.000 0.960 302 T HN 0.569 nan 8.240 nan 0.000 0.441 303 L N 4.731 125.839 121.223 -0.193 0.000 2.297 303 L HA 0.367 4.707 4.340 -0.000 0.000 0.277 303 L C 0.330 177.105 176.870 -0.158 0.000 1.040 303 L CA -0.872 53.910 54.840 -0.095 0.000 0.867 303 L CB 0.179 42.216 42.059 -0.038 0.000 1.244 303 L HN 0.585 nan 8.230 nan 0.000 0.433 304 H N 4.341 123.418 119.070 0.012 0.000 3.017 304 H HA 0.155 4.711 4.556 -0.000 0.000 0.276 304 H C -1.881 173.478 175.328 0.052 0.000 1.062 304 H CA -1.402 54.665 56.048 0.032 0.000 1.486 304 H CB 0.360 30.155 29.762 0.055 0.000 1.507 304 H HN 0.401 nan 8.280 nan 0.000 0.508 305 P HA 0.141 nan 4.420 nan 0.000 0.275 305 P C -0.073 177.326 177.300 0.165 0.000 1.228 305 P CA -0.581 62.619 63.100 0.166 0.000 0.786 305 P CB 0.692 32.511 31.700 0.198 0.000 0.927 306 K N 3.477 123.969 120.400 0.153 0.000 2.292 306 K HA 0.339 4.658 4.320 -0.000 0.000 0.290 306 K C 0.076 176.757 176.600 0.134 0.000 1.083 306 K CA -0.306 56.058 56.287 0.128 0.000 0.918 306 K CB -0.828 nan 32.500 nan 0.000 1.089 306 K HN 0.459 nan 8.250 nan 0.000 0.473 307 L N 1.744 123.044 121.223 0.128 0.000 2.358 307 L HA 0.522 4.862 4.340 -0.000 0.000 0.268 307 L C 1.379 178.315 176.870 0.111 0.000 1.032 307 L CA -1.137 53.780 54.840 0.129 0.000 0.805 307 L CB 2.009 44.143 42.059 0.125 0.000 1.253 307 L HN 0.829 nan 8.230 nan 0.000 0.452 308 T N -1.962 112.661 114.554 0.115 0.000 2.813 308 T HA 0.139 4.489 4.350 -0.000 0.000 0.297 308 T C 1.334 176.086 174.700 0.085 0.000 1.036 308 T CA -0.122 62.036 62.100 0.098 0.000 1.044 308 T CB 1.240 70.171 68.868 0.104 0.000 0.993 308 T HN 0.731 nan 8.240 nan 0.000 0.535 309 G N 0.917 109.759 108.800 0.070 0.000 2.529 309 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.219 309 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.219 309 G C 1.186 176.124 174.900 0.064 0.000 1.177 309 G CA 1.053 46.190 45.100 0.061 0.000 0.773 309 G HN 0.898 nan 8.290 nan 0.000 0.573 310 D N 0.729 121.167 120.400 0.064 0.000 2.116 310 D HA -0.116 4.524 4.640 -0.000 0.000 0.193 310 D C 2.307 178.648 176.300 0.070 0.000 0.998 310 D CA 1.378 55.415 54.000 0.062 0.000 0.836 310 D CB -0.233 40.603 40.800 0.061 0.000 0.951 310 D HN 0.497 nan 8.370 nan 0.000 0.449 311 E N 0.373 120.624 120.200 0.085 0.000 2.051 311 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 311 E C 2.131 178.778 176.600 0.079 0.000 0.991 311 E CA 0.777 57.229 56.400 0.087 0.000 0.799 311 E CB -0.024 29.741 29.700 0.108 0.000 0.748 311 E HN 0.045 nan 8.360 nan 0.000 0.449 312 Q N 0.847 120.701 119.800 0.090 0.000 2.170 312 Q HA -0.201 4.139 4.340 -0.000 0.000 0.203 312 Q C 2.018 178.076 176.000 0.097 0.000 0.976 312 Q CA 1.489 57.355 55.803 0.105 0.000 0.858 312 Q CB -0.037 28.763 28.738 0.103 0.000 0.907 312 Q HN 0.190 nan 8.270 nan 0.000 0.433 313 Q N -0.170 119.676 119.800 0.075 0.000 2.046 313 Q HA -0.162 4.178 4.340 -0.000 0.000 0.200 313 Q C 1.747 177.781 176.000 0.058 0.000 0.975 313 Q CA 1.574 57.415 55.803 0.064 0.000 0.836 313 Q CB 0.060 28.829 28.738 0.051 0.000 0.896 313 Q HN 0.251 nan 8.270 nan 0.000 0.428 314 K N 0.357 120.787 120.400 0.050 0.000 2.211 314 K HA -0.038 4.281 4.320 -0.000 0.000 0.203 314 K C 1.989 178.603 176.600 0.023 0.000 1.050 314 K CA 0.516 56.824 56.287 0.035 0.000 0.945 314 K CB -0.085 32.435 32.500 0.032 0.000 0.732 314 K HN 0.169 nan 8.250 nan 0.000 0.451 315 L N 0.626 121.866 121.223 0.029 0.000 2.072 315 L HA -0.170 4.170 4.340 -0.000 0.000 0.205 315 L C 1.767 178.641 176.870 0.007 0.000 1.079 315 L CA 1.561 56.395 54.840 -0.009 0.000 0.752 315 L CB -0.094 41.966 42.059 0.001 0.000 0.906 315 L HN 0.302 nan 8.230 nan 0.000 0.436 316 E N -0.555 119.704 120.200 0.099 0.000 2.072 316 E HA -0.260 4.090 4.350 -0.000 0.000 0.191 316 E C 2.087 178.741 176.600 0.090 0.000 0.985 316 E CA 1.079 57.571 56.400 0.153 0.000 0.801 316 E CB -0.032 29.762 29.700 0.158 0.000 0.750 316 E HN 0.590 nan 8.360 nan 0.000 0.452 317 Q N 0.370 120.206 119.800 0.060 0.000 2.135 317 Q HA -0.172 4.168 4.340 -0.000 0.000 0.204 317 Q C 2.346 178.367 176.000 0.035 0.000 0.981 317 Q CA 1.390 57.220 55.803 0.044 0.000 0.856 317 Q CB -0.220 28.538 28.738 0.034 0.000 0.902 317 Q HN 0.080 nan 8.270 nan 0.000 0.425 318 S N 0.214 115.923 115.700 0.014 0.000 2.356 318 S HA -0.163 4.307 4.470 -0.000 0.000 0.223 318 S C 2.020 176.617 174.600 -0.005 0.000 1.032 318 S CA 1.094 59.289 58.200 -0.008 0.000 1.005 318 S CB -0.215 62.958 63.200 -0.046 0.000 0.867 318 S HN 0.478 nan 8.310 nan 0.000 0.449 319 A N 0.779 123.594 122.820 -0.009 0.000 1.933 319 A HA 0.101 4.421 4.320 -0.000 0.000 0.218 319 A C 2.302 179.928 177.584 0.071 0.000 1.175 319 A CA 1.834 53.885 52.037 0.023 0.000 0.628 319 A CB -1.572 17.483 19.000 0.093 0.000 0.814 319 A HN 0.621 nan 8.150 nan 0.000 0.444 320 G N -0.276 108.568 108.800 0.074 0.000 2.421 320 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.216 320 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.216 320 G C 1.519 176.468 174.900 0.081 0.000 1.171 320 G CA 1.326 46.469 45.100 0.072 0.000 0.775 320 G HN 0.335 nan 8.290 nan 0.000 0.543 321 V N 1.079 121.046 119.914 0.089 0.000 2.278 321 V HA -0.226 3.894 4.120 -0.000 0.000 0.251 321 V C 2.918 179.159 176.094 0.246 0.000 1.062 321 V CA 1.835 64.225 62.300 0.150 0.000 1.038 321 V CB -0.544 31.363 31.823 0.140 0.000 0.646 321 V HN 0.348 nan 8.190 nan 0.000 0.447 322 L N -0.983 120.330 121.223 0.150 0.000 2.072 322 L HA -0.091 4.248 4.340 -0.000 0.000 0.205 322 L C 2.767 179.726 176.870 0.149 0.000 1.079 322 L CA 1.344 56.263 54.840 0.131 0.000 0.752 322 L CB -0.560 41.516 42.059 0.028 0.000 0.906 322 L HN 0.180 nan 8.230 nan 0.000 0.436 323 R N 0.034 120.600 120.500 0.110 0.000 2.105 323 R HA -0.148 4.192 4.340 -0.000 0.000 0.239 323 R C 2.329 178.684 176.300 0.091 0.000 1.135 323 R CA 1.303 57.457 56.100 0.090 0.000 0.967 323 R CB -0.673 29.671 30.300 0.073 0.000 0.861 323 R HN 0.459 nan 8.270 nan 0.000 0.442 324 G N 0.187 109.048 108.800 0.103 0.000 2.421 324 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.216 324 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.216 324 G C 1.104 176.006 174.900 0.003 0.000 1.171 324 G CA 0.515 45.632 45.100 0.029 0.000 0.775 324 G HN 0.169 nan 8.290 nan 0.000 0.543 325 F N 1.175 121.118 119.950 -0.011 0.000 2.113 325 F HA 0.158 4.685 4.527 -0.000 0.000 0.297 325 F C 1.835 177.626 175.800 -0.015 0.000 1.103 325 F CA 0.926 58.916 58.000 -0.016 0.000 1.248 325 F CB -0.250 38.736 39.000 -0.024 0.000 0.999 325 F HN -0.028 nan 8.300 nan 0.000 0.475 326 K N 0.000 120.520 120.400 0.199 0.000 2.780 326 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 326 K CA 0.000 56.349 56.287 0.104 0.000 0.838 326 K CB 0.000 32.546 32.500 0.076 0.000 1.064 326 K HN 0.000 nan 8.250 nan 0.000 0.543