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 1jg8_1_B DATA FIRST_RESID 5 DATA SEQUENCE MIDLRSDTVT KPTEEMRKAM AQAEVGDDVY GEDPTINELE RLAAETFGKE DATA SEQUENCE AALFVPSGTM GNQVSIMAHT QRGDEVILEA DSHIFWYEVG AMAVLSGVMP DATA SEQUENCE HPVPGKNGAM DPDDVRKAIR PRNIHFPRTS LIAIENTHNR SGGRVVPLEN DATA SEQUENCE IKEICTIAKE HGINVHIDGA RIFNASIASG VPVKEYAGYA DSVMFCLSXG DATA SEQUENCE LCAPVGSVVV GDRDFIERAR KARKMLGGGM RQAGVLAAAG IIALTKMVDR DATA SEQUENCE LKEDHENARF LALKLKEIGY SVNPEDVKTN MVILRTDNLK VNAHGFIEAL DATA SEQUENCE RNSGVLANAV SDTEIRLVTH KDVSRNDIEE ALNIFEKLFR KFS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.307 176.300 0.012 0.000 1.140 5 M CA 0.000 55.301 55.300 0.002 0.000 0.988 5 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 6 I N 1.790 122.362 120.570 0.003 0.000 2.291 6 I HA 0.159 4.328 4.170 -0.000 0.000 0.290 6 I C -0.499 175.637 176.117 0.032 0.000 1.050 6 I CA -0.181 61.128 61.300 0.016 0.000 1.245 6 I CB 0.529 38.532 38.000 0.006 0.000 1.405 6 I HN 0.360 nan 8.210 nan 0.000 0.478 7 D N 7.523 127.967 120.400 0.073 0.000 2.365 7 D HA 0.242 4.882 4.640 -0.000 0.000 0.237 7 D C 0.308 176.719 176.300 0.185 0.000 1.190 7 D CA 0.058 54.127 54.000 0.115 0.000 0.867 7 D CB 1.100 41.980 40.800 0.133 0.000 1.050 7 D HN 0.450 nan 8.370 nan 0.000 0.491 8 L N 3.692 124.989 121.223 0.123 0.000 2.910 8 L HA 0.266 4.606 4.340 -0.000 0.000 0.252 8 L C 2.136 179.074 176.870 0.113 0.000 1.195 8 L CA -0.247 54.671 54.840 0.131 0.000 1.003 8 L CB 0.365 42.484 42.059 0.100 0.000 1.328 8 L HN 0.161 nan 8.230 nan 0.000 0.540 9 R N -0.379 120.177 120.500 0.093 0.000 2.066 9 R HA 0.016 4.356 4.340 -0.000 0.000 0.232 9 R C 0.828 177.153 176.300 0.041 0.000 1.131 9 R CA 1.015 57.146 56.100 0.052 0.000 0.955 9 R CB 0.072 30.389 30.300 0.030 0.000 0.851 9 R HN 0.209 nan 8.270 nan 0.000 0.432 10 S N -1.230 114.495 115.700 0.043 0.000 2.615 10 S HA 0.055 4.525 4.470 -0.000 0.000 0.268 10 S C -1.298 173.274 174.600 -0.047 0.000 1.146 10 S CA -0.738 57.467 58.200 0.008 0.000 0.818 10 S CB 1.382 64.562 63.200 -0.034 0.000 1.111 10 S HN 0.260 nan 8.310 nan 0.000 0.465 11 D N 0.663 121.043 120.400 -0.034 0.000 2.340 11 D HA 0.045 4.685 4.640 -0.000 0.000 0.220 11 D C 1.643 177.842 176.300 -0.169 0.000 1.039 11 D CA 0.970 54.907 54.000 -0.106 0.000 0.866 11 D CB -0.667 40.170 40.800 0.062 0.000 0.913 11 D HN 0.543 nan 8.370 nan 0.000 0.523 12 T N -1.504 112.972 114.554 -0.130 0.000 2.995 12 T HA -0.125 4.225 4.350 -0.000 0.000 0.269 12 T C 1.896 176.518 174.700 -0.130 0.000 1.091 12 T CA 0.912 62.953 62.100 -0.098 0.000 1.128 12 T CB -0.703 68.127 68.868 -0.064 0.000 0.891 12 T HN 0.183 nan 8.240 nan 0.000 0.492 13 V N 1.063 120.846 119.914 -0.217 0.000 3.510 13 V HA 0.144 4.264 4.120 -0.000 0.000 0.270 13 V C 1.081 177.057 176.094 -0.196 0.000 1.201 13 V CA 0.158 62.342 62.300 -0.193 0.000 1.166 13 V CB -2.184 29.532 31.823 -0.179 0.000 0.825 13 V HN 0.634 nan 8.190 nan 0.000 0.484 14 T N 0.247 114.661 114.554 -0.232 0.000 2.934 14 T HA 0.225 4.575 4.350 -0.000 0.000 0.306 14 T C -0.097 174.583 174.700 -0.033 0.000 1.042 14 T CA -0.124 61.916 62.100 -0.100 0.000 1.145 14 T CB 0.511 69.353 68.868 -0.043 0.000 0.982 14 T HN 0.629 nan 8.240 nan 0.000 0.544 15 K N 3.220 123.622 120.400 0.003 0.000 2.123 15 K HA 0.456 4.776 4.320 -0.000 0.000 0.248 15 K C -2.632 173.978 176.600 0.016 0.000 0.969 15 K CA -2.392 53.901 56.287 0.009 0.000 0.882 15 K CB 1.040 33.549 32.500 0.014 0.000 1.080 15 K HN 0.379 nan 8.250 nan 0.000 0.441 16 P HA -0.068 nan 4.420 nan 0.000 0.266 16 P C -0.340 176.968 177.300 0.013 0.000 1.195 16 P CA -0.026 63.082 63.100 0.013 0.000 0.768 16 P CB 0.299 32.006 31.700 0.011 0.000 0.838 17 T N -0.916 113.645 114.554 0.012 0.000 2.816 17 T HA 0.149 4.499 4.350 -0.000 0.000 0.282 17 T C 1.178 175.882 174.700 0.006 0.000 0.993 17 T CA -0.489 61.617 62.100 0.009 0.000 0.994 17 T CB 0.591 69.462 68.868 0.006 0.000 1.025 17 T HN 0.262 nan 8.240 nan 0.000 0.529 18 E N 0.298 120.500 120.200 0.004 0.000 2.110 18 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 18 E C 1.951 178.551 176.600 0.000 0.000 0.988 18 E CA 1.381 57.783 56.400 0.003 0.000 0.804 18 E CB -0.307 29.394 29.700 0.002 0.000 0.745 18 E HN 0.947 nan 8.360 nan 0.000 0.458 19 E N 0.187 120.386 120.200 -0.001 0.000 2.085 19 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 19 E C 2.109 178.707 176.600 -0.003 0.000 0.994 19 E CA 1.088 57.486 56.400 -0.003 0.000 0.801 19 E CB -0.014 29.684 29.700 -0.004 0.000 0.743 19 E HN 0.194 nan 8.360 nan 0.000 0.453 20 M N -0.170 119.429 119.600 -0.001 0.000 2.132 20 M HA -0.123 4.357 4.480 -0.000 0.000 0.263 20 M C 2.435 178.734 176.300 -0.001 0.000 1.065 20 M CA 1.403 56.703 55.300 -0.001 0.000 1.122 20 M CB -0.121 32.482 32.600 0.004 0.000 1.365 20 M HN 0.033 nan 8.290 nan 0.000 0.411 21 R N 0.280 120.780 120.500 0.001 0.000 2.081 21 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 21 R C 2.169 178.467 176.300 -0.002 0.000 1.131 21 R CA 1.371 57.472 56.100 0.000 0.000 0.960 21 R CB -0.237 30.064 30.300 0.002 0.000 0.856 21 R HN 0.366 nan 8.270 nan 0.000 0.436 22 K N 0.196 120.595 120.400 -0.003 0.000 2.057 22 K HA -0.078 4.242 4.320 -0.000 0.000 0.207 22 K C 2.174 178.770 176.600 -0.007 0.000 1.049 22 K CA 1.351 57.636 56.287 -0.004 0.000 0.931 22 K CB -0.145 32.352 32.500 -0.004 0.000 0.714 22 K HN 0.142 nan 8.250 nan 0.000 0.440 23 A N 1.299 124.114 122.820 -0.008 0.000 1.933 23 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 23 A C 2.121 179.696 177.584 -0.015 0.000 1.175 23 A CA 1.497 53.527 52.037 -0.012 0.000 0.628 23 A CB -0.454 18.539 19.000 -0.013 0.000 0.814 23 A HN 0.191 nan 8.150 nan 0.000 0.444 24 M N -0.711 118.881 119.600 -0.013 0.000 2.175 24 M HA -0.111 4.369 4.480 -0.000 0.000 0.264 24 M C 2.495 178.787 176.300 -0.012 0.000 1.063 24 M CA 1.319 56.610 55.300 -0.015 0.000 1.119 24 M CB -0.372 32.222 32.600 -0.009 0.000 1.377 24 M HN 0.482 nan 8.290 nan 0.000 0.415 25 A N 0.075 122.890 122.820 -0.009 0.000 1.969 25 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 25 A C 1.861 179.439 177.584 -0.009 0.000 1.169 25 A CA 1.197 53.229 52.037 -0.007 0.000 0.635 25 A CB -0.421 18.576 19.000 -0.005 0.000 0.810 25 A HN 0.599 nan 8.150 nan 0.000 0.445 26 Q N -0.215 119.579 119.800 -0.010 0.000 2.280 26 Q HA 0.397 4.736 4.340 -0.000 0.000 0.201 26 Q C 0.435 176.426 176.000 -0.014 0.000 0.890 26 Q CA 0.050 55.846 55.803 -0.011 0.000 0.947 26 Q CB 0.010 28.742 28.738 -0.010 0.000 1.081 26 Q HN 0.572 nan 8.270 nan 0.000 0.502 27 A N 2.133 124.942 122.820 -0.018 0.000 2.546 27 A HA -0.046 4.274 4.320 -0.000 0.000 0.243 27 A C 0.004 177.574 177.584 -0.022 0.000 1.063 27 A CA 0.148 52.171 52.037 -0.024 0.000 0.757 27 A CB 0.062 19.042 19.000 -0.033 0.000 0.991 27 A HN 0.306 nan 8.150 nan 0.000 0.503 28 E N 1.892 122.079 120.200 -0.023 0.000 2.194 28 E HA 0.438 4.788 4.350 -0.000 0.000 0.284 28 E C -0.197 176.389 176.600 -0.024 0.000 1.035 28 E CA -0.492 55.896 56.400 -0.020 0.000 0.836 28 E CB 0.677 30.367 29.700 -0.017 0.000 1.070 28 E HN 0.657 nan 8.360 nan 0.000 0.401 29 V N 1.113 121.015 119.914 -0.020 0.000 3.158 29 V HA 1.016 5.136 4.120 -0.000 0.000 0.315 29 V C 0.108 176.196 176.094 -0.011 0.000 1.148 29 V CA -0.062 62.226 62.300 -0.019 0.000 1.042 29 V CB 1.604 33.417 31.823 -0.018 0.000 1.101 29 V HN 0.738 nan 8.190 nan 0.000 0.448 30 G N -0.316 108.482 108.800 -0.003 0.000 2.606 30 G HA2 0.433 4.393 3.960 -0.000 0.000 0.300 30 G HA3 0.433 4.393 3.960 -0.000 0.000 0.300 30 G C -2.056 172.864 174.900 0.032 0.000 1.360 30 G CA -0.368 44.736 45.100 0.007 0.000 0.783 30 G HN 0.841 nan 8.290 nan 0.000 0.484 31 D N -0.166 120.271 120.400 0.062 0.000 2.365 31 D HA 0.205 4.845 4.640 -0.000 0.000 0.237 31 D C 0.679 177.069 176.300 0.150 0.000 1.190 31 D CA -0.307 53.771 54.000 0.131 0.000 0.867 31 D CB 1.708 42.648 40.800 0.234 0.000 1.050 31 D HN 0.353 nan 8.370 nan 0.000 0.491 32 D N 2.551 123.006 120.400 0.091 0.000 2.263 32 D HA -0.147 4.493 4.640 -0.000 0.000 0.208 32 D C 1.730 178.059 176.300 0.048 0.000 0.971 32 D CA 0.705 54.745 54.000 0.066 0.000 0.867 32 D CB 0.460 41.291 40.800 0.051 0.000 0.929 32 D HN 0.218 nan 8.370 nan 0.000 0.492 33 V N -0.144 119.788 119.914 0.031 0.000 2.626 33 V HA -0.211 3.909 4.120 -0.000 0.000 0.252 33 V C 1.157 177.127 176.094 -0.206 0.000 1.067 33 V CA 1.329 63.562 62.300 -0.112 0.000 1.081 33 V CB -0.642 31.062 31.823 -0.198 0.000 0.686 33 V HN 0.339 nan 8.190 nan 0.000 0.468 34 Y N 0.055 120.355 120.300 0.000 0.000 2.468 34 Y HA 0.444 4.994 4.550 -0.000 0.000 0.268 34 Y C 1.839 177.739 175.900 -0.000 0.000 1.177 34 Y CA 0.308 58.407 58.100 -0.001 0.000 1.265 34 Y CB -0.055 38.404 38.460 -0.001 0.000 1.103 34 Y HN 0.286 nan 8.280 nan 0.000 0.522 35 G N 0.910 109.776 108.800 0.109 0.000 2.198 35 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.260 35 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.260 35 G C 0.566 175.509 174.900 0.073 0.000 1.025 35 G CA 0.528 45.670 45.100 0.070 0.000 0.769 35 G HN 0.559 nan 8.290 nan 0.000 0.507 36 E N -0.369 119.886 120.200 0.092 0.000 2.501 36 E HA 0.068 4.418 4.350 -0.000 0.000 0.201 36 E C 0.126 176.744 176.600 0.030 0.000 1.016 36 E CA -0.347 56.087 56.400 0.057 0.000 0.920 36 E CB 0.576 30.308 29.700 0.054 0.000 1.023 36 E HN 0.469 nan 8.360 nan 0.000 0.474 37 D N 1.651 122.066 120.400 0.026 0.000 2.339 37 D HA 0.052 4.692 4.640 -0.000 0.000 0.241 37 D C -1.794 174.501 176.300 -0.009 0.000 1.183 37 D CA -2.239 51.762 54.000 0.001 0.000 0.859 37 D CB 1.532 42.325 40.800 -0.011 0.000 1.067 37 D HN -0.105 nan 8.370 nan 0.000 0.484 38 P HA -0.088 nan 4.420 nan 0.000 0.218 38 P C 1.183 178.470 177.300 -0.021 0.000 1.148 38 P CA 1.041 64.134 63.100 -0.011 0.000 0.822 38 P CB 0.299 31.993 31.700 -0.010 0.000 0.784 39 T N -0.417 114.114 114.554 -0.039 0.000 2.896 39 T HA -0.003 4.346 4.350 -0.000 0.000 0.263 39 T C 1.764 176.413 174.700 -0.086 0.000 1.050 39 T CA 0.645 62.710 62.100 -0.058 0.000 1.140 39 T CB -0.554 68.272 68.868 -0.070 0.000 0.877 39 T HN -0.024 nan 8.240 nan 0.000 0.457 40 I N 2.382 122.887 120.570 -0.108 0.000 2.226 40 I HA -0.126 4.044 4.170 -0.000 0.000 0.245 40 I C 2.087 178.175 176.117 -0.049 0.000 1.100 40 I CA 1.258 62.474 61.300 -0.140 0.000 1.374 40 I CB -0.995 36.936 38.000 -0.116 0.000 1.057 40 I HN 0.218 nan 8.210 nan 0.000 0.413 41 N N 0.820 119.509 118.700 -0.019 0.000 2.166 41 N HA -0.224 4.516 4.740 -0.000 0.000 0.186 41 N C 1.815 177.336 175.510 0.019 0.000 1.019 41 N CA 1.155 54.211 53.050 0.010 0.000 0.856 41 N CB -0.301 38.194 38.487 0.014 0.000 0.993 41 N HN 0.357 nan 8.380 nan 0.000 0.426 42 E N 0.779 120.983 120.200 0.007 0.000 2.107 42 E HA -0.052 4.298 4.350 -0.000 0.000 0.191 42 E C 1.813 178.435 176.600 0.036 0.000 0.982 42 E CA 0.359 56.771 56.400 0.020 0.000 0.809 42 E CB -0.408 29.297 29.700 0.008 0.000 0.756 42 E HN 0.218 nan 8.360 nan 0.000 0.459 43 L N 1.094 122.327 121.223 0.017 0.000 2.046 43 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 43 L C 1.838 178.773 176.870 0.108 0.000 1.077 43 L CA 2.037 56.906 54.840 0.048 0.000 0.747 43 L CB -0.565 41.482 42.059 -0.020 0.000 0.896 43 L HN 0.156 nan 8.230 nan 0.000 0.432 44 E N -0.719 119.534 120.200 0.088 0.000 2.072 44 E HA -0.246 4.104 4.350 -0.000 0.000 0.191 44 E C 2.303 178.979 176.600 0.127 0.000 0.985 44 E CA 1.060 57.532 56.400 0.120 0.000 0.801 44 E CB -0.240 29.516 29.700 0.094 0.000 0.750 44 E HN 0.443 nan 8.360 nan 0.000 0.452 45 R N 0.817 121.376 120.500 0.097 0.000 2.073 45 R HA -0.169 4.171 4.340 -0.000 0.000 0.234 45 R C 2.418 178.788 176.300 0.117 0.000 1.134 45 R CA 1.052 57.208 56.100 0.094 0.000 0.952 45 R CB -0.259 30.081 30.300 0.066 0.000 0.850 45 R HN 0.140 nan 8.270 nan 0.000 0.433 46 L N 0.752 122.047 121.223 0.121 0.000 2.046 46 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 46 L C 2.335 179.332 176.870 0.213 0.000 1.077 46 L CA 2.100 57.022 54.840 0.137 0.000 0.747 46 L CB -0.580 41.549 42.059 0.117 0.000 0.896 46 L HN 0.255 nan 8.230 nan 0.000 0.432 47 A N -0.555 122.433 122.820 0.280 0.000 1.877 47 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 47 A C 2.457 180.289 177.584 0.413 0.000 1.186 47 A CA 1.954 54.254 52.037 0.438 0.000 0.620 47 A CB -1.252 18.041 19.000 0.488 0.000 0.822 47 A HN 0.554 nan 8.150 nan 0.000 0.443 48 A N -0.383 122.604 122.820 0.278 0.000 1.883 48 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 48 A C 2.080 179.797 177.584 0.223 0.000 1.186 48 A CA 1.949 54.128 52.037 0.237 0.000 0.624 48 A CB -0.649 18.449 19.000 0.164 0.000 0.822 48 A HN 0.694 nan 8.150 nan 0.000 0.444 49 E N -0.817 119.488 120.200 0.175 0.000 2.058 49 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 49 E C 1.970 178.641 176.600 0.118 0.000 0.997 49 E CA 1.755 58.230 56.400 0.124 0.000 0.801 49 E CB -0.229 29.528 29.700 0.094 0.000 0.746 49 E HN 0.538 nan 8.360 nan 0.000 0.450 50 T N 0.054 114.701 114.554 0.155 0.000 2.759 50 T HA -0.139 4.211 4.350 -0.000 0.000 0.269 50 T C 1.056 175.715 174.700 -0.068 0.000 1.042 50 T CA 1.191 63.331 62.100 0.066 0.000 1.140 50 T CB -0.248 68.695 68.868 0.125 0.000 0.864 50 T HN 0.164 nan 8.240 nan 0.000 0.455 51 F N 0.589 120.560 119.950 0.035 0.000 2.765 51 F HA 0.382 4.909 4.527 -0.000 0.000 0.302 51 F C 1.751 177.561 175.800 0.017 0.000 1.111 51 F CA -0.355 57.651 58.000 0.010 0.000 1.359 51 F CB -0.287 38.735 39.000 0.037 0.000 1.097 51 F HN 0.240 nan 8.300 nan 0.000 0.577 52 G N 1.123 110.004 108.800 0.136 0.000 2.273 52 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.280 52 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.280 52 G C 0.166 175.126 174.900 0.099 0.000 1.047 52 G CA 0.004 45.153 45.100 0.081 0.000 0.869 52 G HN 0.131 nan 8.290 nan 0.000 0.502 53 K N -0.419 120.067 120.400 0.143 0.000 2.350 53 K HA 0.414 4.734 4.320 -0.000 0.000 0.241 53 K C 1.317 177.986 176.600 0.115 0.000 0.994 53 K CA -0.288 56.075 56.287 0.127 0.000 0.839 53 K CB 1.286 33.880 32.500 0.157 0.000 1.244 53 K HN 0.434 nan 8.250 nan 0.000 0.443 54 E N -0.202 120.058 120.200 0.101 0.000 2.442 54 E HA 0.172 4.522 4.350 -0.000 0.000 0.195 54 E C -0.004 176.655 176.600 0.097 0.000 1.030 54 E CA 0.023 56.476 56.400 0.089 0.000 0.869 54 E CB 0.474 30.218 29.700 0.074 0.000 0.857 54 E HN 0.407 nan 8.360 nan 0.000 0.505 55 A N 0.383 123.274 122.820 0.118 0.000 2.594 55 A HA 0.811 5.131 4.320 -0.000 0.000 0.291 55 A C -1.380 176.282 177.584 0.129 0.000 1.105 55 A CA -0.324 51.780 52.037 0.112 0.000 0.694 55 A CB 1.938 20.998 19.000 0.099 0.000 1.291 55 A HN 0.299 nan 8.150 nan 0.000 0.410 56 A N -0.377 122.508 122.820 0.108 0.000 2.606 56 A HA 0.813 5.133 4.320 -0.000 0.000 0.293 56 A C -2.017 175.611 177.584 0.073 0.000 1.082 56 A CA -0.389 51.713 52.037 0.108 0.000 0.685 56 A CB 1.518 20.603 19.000 0.142 0.000 1.284 56 A HN 2.107 nan 8.150 nan 0.000 0.408 57 L N 0.874 122.128 121.223 0.051 0.000 2.476 57 L HA 0.720 5.059 4.340 -0.000 0.000 0.269 57 L C -1.318 175.576 176.870 0.040 0.000 0.965 57 L CA -0.350 54.509 54.840 0.031 0.000 0.845 57 L CB 1.420 43.455 42.059 -0.040 0.000 1.259 57 L HN 0.758 nan 8.230 nan 0.000 0.403 58 F N 6.462 126.375 119.950 -0.062 0.000 2.399 58 F HA 0.677 5.204 4.527 -0.000 0.000 0.342 58 F C -0.353 175.399 175.800 -0.080 0.000 1.106 58 F CA -0.000 57.951 58.000 -0.081 0.000 1.196 58 F CB 1.039 40.007 39.000 -0.052 0.000 1.163 58 F HN 0.391 nan 8.300 nan 0.000 0.547 59 V N 3.242 122.584 119.914 -0.953 0.000 3.078 59 V HA 0.510 4.630 4.120 -0.000 0.000 0.311 59 V C -2.622 172.909 176.094 -0.939 0.000 1.138 59 V CA -2.020 59.850 62.300 -0.716 0.000 1.007 59 V CB 1.609 33.208 31.823 -0.373 0.000 1.045 59 V HN 0.563 nan 8.190 nan 0.000 0.432 60 P HA 0.049 nan 4.420 nan 0.000 0.226 60 P C 0.381 177.537 177.300 -0.240 0.000 1.153 60 P CA 1.544 64.449 63.100 -0.325 0.000 0.777 60 P CB 0.082 31.692 31.700 -0.150 0.000 0.794 61 S N -4.222 111.336 115.700 -0.237 0.000 2.588 61 S HA 0.543 5.013 4.470 -0.000 0.000 0.269 61 S C 1.129 175.640 174.600 -0.148 0.000 1.157 61 S CA -0.290 57.819 58.200 -0.153 0.000 0.824 61 S CB 0.960 64.110 63.200 -0.085 0.000 1.126 61 S HN 0.004 nan 8.310 nan 0.000 0.464 62 G N 0.797 109.529 108.800 -0.112 0.000 2.422 62 G HA2 -0.017 3.942 3.960 -0.000 0.000 0.218 62 G HA3 -0.017 3.942 3.960 -0.000 0.000 0.218 62 G C 1.035 175.908 174.900 -0.045 0.000 1.140 62 G CA 1.412 46.454 45.100 -0.097 0.000 0.775 62 G HN 0.768 nan 8.290 nan 0.000 0.545 63 T N 0.824 115.371 114.554 -0.013 0.000 2.708 63 T HA -0.140 4.210 4.350 -0.000 0.000 0.266 63 T C 2.281 176.982 174.700 0.002 0.000 1.037 63 T CA 1.391 63.517 62.100 0.044 0.000 1.146 63 T CB -0.204 68.707 68.868 0.072 0.000 0.865 63 T HN 0.236 nan 8.240 nan 0.000 0.435 64 M N 0.767 120.341 119.600 -0.042 0.000 2.159 64 M HA -0.045 4.435 4.480 -0.000 0.000 0.263 64 M C 2.405 178.660 176.300 -0.074 0.000 1.063 64 M CA 1.688 56.948 55.300 -0.066 0.000 1.110 64 M CB -0.464 32.075 32.600 -0.102 0.000 1.374 64 M HN 0.372 nan 8.290 nan 0.000 0.411 65 G N 0.155 108.906 108.800 -0.082 0.000 2.446 65 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 65 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 65 G C 1.137 176.040 174.900 0.005 0.000 1.168 65 G CA 1.378 46.443 45.100 -0.059 0.000 0.771 65 G HN 0.589 nan 8.290 nan 0.000 0.551 66 N N -0.182 118.539 118.700 0.036 0.000 2.142 66 N HA -0.092 4.648 4.740 -0.000 0.000 0.186 66 N C 2.363 177.846 175.510 -0.047 0.000 1.023 66 N CA 0.886 53.958 53.050 0.037 0.000 0.852 66 N CB -0.026 38.534 38.487 0.121 0.000 0.998 66 N HN 0.164 nan 8.380 nan 0.000 0.424 67 Q N 0.488 120.275 119.800 -0.021 0.000 2.119 67 Q HA -0.074 4.266 4.340 -0.000 0.000 0.201 67 Q C 2.462 178.427 176.000 -0.057 0.000 0.972 67 Q CA 1.041 56.826 55.803 -0.030 0.000 0.847 67 Q CB -0.497 28.229 28.738 -0.020 0.000 0.903 67 Q HN 0.465 nan 8.270 nan 0.000 0.433 68 V N -2.248 117.618 119.914 -0.080 0.000 2.667 68 V HA -0.068 4.052 4.120 -0.000 0.000 0.252 68 V C 2.080 178.089 176.094 -0.142 0.000 1.065 68 V CA 1.595 63.824 62.300 -0.118 0.000 1.083 68 V CB -0.549 31.187 31.823 -0.147 0.000 0.692 68 V HN 0.049 nan 8.190 nan 0.000 0.468 69 S N 0.854 116.495 115.700 -0.098 0.000 2.368 69 S HA 0.052 4.522 4.470 -0.000 0.000 0.224 69 S C 1.854 176.461 174.600 0.012 0.000 1.029 69 S CA 1.915 60.109 58.200 -0.010 0.000 0.988 69 S CB -0.417 62.684 63.200 -0.164 0.000 0.838 69 S HN 0.624 nan 8.310 nan 0.000 0.462 70 I N 1.397 121.948 120.570 -0.032 0.000 2.226 70 I HA -0.235 3.934 4.170 -0.000 0.000 0.245 70 I C 2.378 178.527 176.117 0.053 0.000 1.100 70 I CA 1.258 62.584 61.300 0.043 0.000 1.374 70 I CB -0.342 37.666 38.000 0.013 0.000 1.057 70 I HN 0.295 nan 8.210 nan 0.000 0.413 71 M N 0.199 119.795 119.600 -0.007 0.000 2.117 71 M HA -0.190 4.290 4.480 -0.000 0.000 0.262 71 M C 2.434 178.723 176.300 -0.017 0.000 1.065 71 M CA 2.045 57.334 55.300 -0.018 0.000 1.114 71 M CB -0.477 32.091 32.600 -0.053 0.000 1.361 71 M HN 0.295 nan 8.290 nan 0.000 0.408 72 A N -1.128 121.649 122.820 -0.072 0.000 2.066 72 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 72 A C 1.667 179.298 177.584 0.078 0.000 1.157 72 A CA 1.193 53.169 52.037 -0.101 0.000 0.670 72 A CB -0.726 18.008 19.000 -0.443 0.000 0.804 72 A HN 0.458 nan 8.150 nan 0.000 0.453 73 H N -0.481 118.708 119.070 0.197 0.000 2.595 73 H HA 0.100 4.655 4.556 -0.000 0.000 0.265 73 H C 0.788 176.168 175.328 0.086 0.000 0.953 73 H CA 1.304 57.448 56.048 0.160 0.000 1.197 73 H CB 0.204 30.035 29.762 0.116 0.000 1.438 73 H HN 0.620 nan 8.280 nan 0.000 0.531 74 T N -1.964 112.697 114.554 0.179 0.000 2.888 74 T HA 0.616 4.966 4.350 -0.000 0.000 0.288 74 T C -0.185 174.558 174.700 0.072 0.000 1.063 74 T CA -0.964 61.202 62.100 0.111 0.000 1.010 74 T CB 3.186 72.108 68.868 0.090 0.000 1.214 74 T HN 0.013 nan 8.240 nan 0.000 0.533 75 Q N 0.036 119.871 119.800 0.058 0.000 2.433 75 Q HA 0.423 4.763 4.340 -0.000 0.000 0.279 75 Q C -0.464 175.557 176.000 0.035 0.000 1.105 75 Q CA -1.222 54.606 55.803 0.041 0.000 0.815 75 Q CB 2.573 31.335 28.738 0.040 0.000 1.403 75 Q HN 0.845 nan 8.270 nan 0.000 0.435 76 R N -0.287 120.228 120.500 0.025 0.000 2.583 76 R HA 0.124 4.464 4.340 -0.000 0.000 0.274 76 R C 0.570 176.886 176.300 0.027 0.000 0.998 76 R CA 1.363 57.475 56.100 0.021 0.000 1.081 76 R CB -0.262 30.046 30.300 0.013 0.000 0.940 76 R HN 0.874 nan 8.270 nan 0.000 0.413 77 G N 1.692 110.509 108.800 0.028 0.000 2.199 77 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.254 77 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.254 77 G C -0.352 174.577 174.900 0.049 0.000 0.982 77 G CA 0.360 45.482 45.100 0.036 0.000 0.632 77 G HN 0.745 nan 8.290 nan 0.000 0.529 78 D N 0.480 120.910 120.400 0.049 0.000 2.371 78 D HA 0.528 5.168 4.640 -0.000 0.000 0.242 78 D C 0.547 176.883 176.300 0.060 0.000 1.218 78 D CA 0.171 54.206 54.000 0.057 0.000 0.945 78 D CB 0.684 41.518 40.800 0.057 0.000 1.137 78 D HN 0.449 nan 8.370 nan 0.000 0.464 79 E N -0.451 119.789 120.200 0.066 0.000 2.238 79 E HA 0.500 4.850 4.350 -0.000 0.000 0.267 79 E C -1.493 175.147 176.600 0.066 0.000 0.887 79 E CA -0.791 55.655 56.400 0.076 0.000 0.769 79 E CB 1.736 31.494 29.700 0.096 0.000 1.187 79 E HN 0.014 nan 8.360 nan 0.000 0.416 80 V N 5.244 125.206 119.914 0.080 0.000 2.407 80 V HA 0.329 4.449 4.120 -0.000 0.000 0.291 80 V C 0.025 176.165 176.094 0.077 0.000 1.018 80 V CA -0.617 61.723 62.300 0.068 0.000 0.842 80 V CB 1.190 33.060 31.823 0.079 0.000 0.996 80 V HN 0.677 nan 8.190 nan 0.000 0.426 81 I N 6.859 127.442 120.570 0.021 0.000 2.496 81 I HA 0.346 4.516 4.170 -0.000 0.000 0.285 81 I C -0.451 175.682 176.117 0.027 0.000 1.080 81 I CA 0.111 61.401 61.300 -0.017 0.000 1.404 81 I CB 0.965 38.889 38.000 -0.127 0.000 1.403 81 I HN 0.516 nan 8.210 nan 0.000 0.539 82 L N 4.189 125.441 121.223 0.048 0.000 2.568 82 L HA 0.560 4.900 4.340 -0.000 0.000 0.257 82 L C -0.481 176.425 176.870 0.060 0.000 1.024 82 L CA -0.932 53.955 54.840 0.078 0.000 0.854 82 L CB 0.689 42.830 42.059 0.137 0.000 1.460 82 L HN 0.326 nan 8.230 nan 0.000 0.409 83 E N 0.685 120.943 120.200 0.097 0.000 2.384 83 E HA 0.283 4.633 4.350 -0.000 0.000 0.266 83 E C 0.997 177.657 176.600 0.100 0.000 1.012 83 E CA 0.635 57.092 56.400 0.095 0.000 0.901 83 E CB 1.873 31.664 29.700 0.152 0.000 0.967 83 E HN 0.865 nan 8.360 nan 0.000 0.435 84 A N 4.655 127.496 122.820 0.035 0.000 2.032 84 A HA -0.182 4.138 4.320 -0.000 0.000 0.221 84 A C 1.053 178.769 177.584 0.221 0.000 1.165 84 A CA 1.590 53.611 52.037 -0.028 0.000 0.645 84 A CB 0.063 19.051 19.000 -0.021 0.000 0.807 84 A HN 0.541 nan 8.150 nan 0.000 0.453 85 D N -0.408 120.199 120.400 0.344 0.000 2.501 85 D HA 0.141 4.781 4.640 -0.000 0.000 0.226 85 D C 0.235 176.787 176.300 0.421 0.000 1.198 85 D CA 0.453 54.698 54.000 0.408 0.000 0.830 85 D CB 0.249 41.197 40.800 0.247 0.000 1.014 85 D HN 0.487 nan 8.370 nan 0.000 0.496 86 S N -1.035 114.955 115.700 0.483 0.000 2.617 86 S HA 0.107 4.577 4.470 -0.000 0.000 0.269 86 S C 1.297 176.191 174.600 0.491 0.000 1.292 86 S CA -0.381 58.041 58.200 0.371 0.000 1.010 86 S CB 2.007 65.400 63.200 0.322 0.000 0.944 86 S HN 0.208 nan 8.310 nan 0.000 0.536 87 H N 1.537 120.783 119.070 0.292 0.000 2.352 87 H HA -0.017 4.539 4.556 -0.000 0.000 0.299 87 H C 1.523 177.049 175.328 0.330 0.000 1.097 87 H CA 2.253 58.519 56.048 0.363 0.000 1.311 87 H CB -0.252 29.626 29.762 0.194 0.000 1.377 87 H HN 0.684 nan 8.280 nan 0.000 0.504 88 I N -0.566 120.245 120.570 0.402 0.000 2.335 88 I HA -0.274 3.896 4.170 -0.000 0.000 0.251 88 I C 1.926 178.160 176.117 0.195 0.000 1.129 88 I CA 1.265 62.734 61.300 0.281 0.000 1.402 88 I CB -0.253 37.895 38.000 0.247 0.000 1.069 88 I HN 0.308 nan 8.210 nan 0.000 0.424 89 F N -0.046 119.957 119.950 0.089 0.000 2.179 89 F HA -0.118 4.409 4.527 -0.000 0.000 0.292 89 F C 1.886 177.558 175.800 -0.213 0.000 1.089 89 F CA 1.163 59.118 58.000 -0.076 0.000 1.295 89 F CB -0.197 38.737 39.000 -0.110 0.000 1.041 89 F HN -0.067 nan 8.300 nan 0.000 0.487 90 W N -1.661 119.666 121.300 0.046 0.000 2.539 90 W HA 0.034 4.694 4.660 -0.000 0.000 0.281 90 W C 0.966 177.125 176.519 -0.599 0.000 1.220 90 W CA 0.653 57.821 57.345 -0.296 0.000 1.332 90 W CB -0.406 28.848 29.460 -0.344 0.000 1.095 90 W HN -0.066 nan 8.180 nan 0.000 0.571 91 Y N -0.238 119.984 120.300 -0.130 0.000 2.660 91 Y HA 0.241 4.791 4.550 -0.000 0.000 0.254 91 Y C 0.484 176.226 175.900 -0.264 0.000 1.176 91 Y CA -0.128 57.778 58.100 -0.324 0.000 1.195 91 Y CB -0.132 37.886 38.460 -0.737 0.000 1.190 91 Y HN -0.060 nan 8.280 nan 0.000 0.535 92 E N 0.125 120.296 120.200 -0.049 0.000 2.815 92 E HA 0.233 4.583 4.350 -0.000 0.000 0.211 92 E C 0.249 176.833 176.600 -0.026 0.000 1.004 92 E CA -0.057 56.358 56.400 0.024 0.000 1.173 92 E CB 0.624 30.383 29.700 0.099 0.000 1.163 92 E HN 0.174 nan 8.360 nan 0.000 0.449 93 V N -0.454 119.425 119.914 -0.057 0.000 3.669 93 V HA -0.346 3.774 4.120 -0.000 0.000 0.202 93 V C 1.189 177.222 176.094 -0.101 0.000 0.483 93 V CA 1.034 63.291 62.300 -0.072 0.000 1.003 93 V CB -2.651 29.153 31.823 -0.032 0.000 1.111 93 V HN 0.699 nan 8.190 nan 0.000 1.168 94 G N -1.245 107.465 108.800 -0.150 0.000 2.179 94 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.257 94 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.257 94 G C 1.095 175.937 174.900 -0.097 0.000 1.010 94 G CA 1.060 46.064 45.100 -0.161 0.000 0.736 94 G HN 2.164 nan 8.290 nan 0.000 0.513 95 A N 0.392 123.173 122.820 -0.065 0.000 1.940 95 A HA -0.023 4.297 4.320 -0.000 0.000 0.219 95 A C 2.453 180.018 177.584 -0.032 0.000 1.176 95 A CA 2.620 54.634 52.037 -0.038 0.000 0.631 95 A CB -0.517 18.473 19.000 -0.018 0.000 0.814 95 A HN 1.477 nan 8.150 nan 0.000 0.446 96 M N -1.276 118.307 119.600 -0.029 0.000 2.149 96 M HA -0.046 4.433 4.480 -0.000 0.000 0.261 96 M C 2.114 178.404 176.300 -0.017 0.000 1.064 96 M CA 1.990 57.283 55.300 -0.012 0.000 1.102 96 M CB -0.673 31.931 32.600 0.007 0.000 1.369 96 M HN 0.247 nan 8.290 nan 0.000 0.408 97 A N 0.895 123.693 122.820 -0.037 0.000 1.897 97 A HA 0.038 4.358 4.320 -0.000 0.000 0.215 97 A C 2.220 179.786 177.584 -0.029 0.000 1.181 97 A CA 1.552 53.569 52.037 -0.033 0.000 0.620 97 A CB -0.849 18.119 19.000 -0.053 0.000 0.821 97 A HN 0.384 nan 8.150 nan 0.000 0.443 98 V N 0.280 120.172 119.914 -0.035 0.000 2.283 98 V HA -0.194 3.926 4.120 -0.000 0.000 0.243 98 V C 2.536 178.615 176.094 -0.024 0.000 1.039 98 V CA 1.856 64.137 62.300 -0.030 0.000 1.016 98 V CB -0.770 31.032 31.823 -0.034 0.000 0.650 98 V HN 0.538 nan 8.190 nan 0.000 0.449 99 L N -0.524 120.685 121.223 -0.023 0.000 2.095 99 L HA -0.020 4.320 4.340 -0.000 0.000 0.204 99 L C 2.204 179.064 176.870 -0.016 0.000 1.080 99 L CA 1.443 56.270 54.840 -0.022 0.000 0.759 99 L CB -0.468 41.576 42.059 -0.024 0.000 0.914 99 L HN 0.265 nan 8.230 nan 0.000 0.439 100 S N -0.937 114.757 115.700 -0.010 0.000 2.523 100 S HA 0.224 4.694 4.470 -0.000 0.000 0.217 100 S C 1.261 175.864 174.600 0.005 0.000 0.996 100 S CA 0.457 58.657 58.200 -0.000 0.000 0.921 100 S CB 0.913 64.118 63.200 0.009 0.000 0.829 100 S HN 0.561 nan 8.310 nan 0.000 0.495 101 G N 2.343 111.143 108.800 -0.001 0.000 2.249 101 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.273 101 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.273 101 G C 0.149 175.056 174.900 0.011 0.000 1.036 101 G CA 0.503 45.604 45.100 0.002 0.000 0.824 101 G HN 0.921 nan 8.290 nan 0.000 0.504 102 V N -3.181 116.742 119.914 0.015 0.000 2.881 102 V HA 0.895 5.015 4.120 -0.000 0.000 0.316 102 V C 0.583 176.693 176.094 0.027 0.000 1.070 102 V CA -1.673 60.644 62.300 0.028 0.000 0.976 102 V CB 1.980 33.827 31.823 0.040 0.000 1.038 102 V HN 0.172 nan 8.190 nan 0.000 0.446 103 M N 4.014 123.638 119.600 0.040 0.000 2.300 103 M HA 0.520 5.000 4.480 -0.000 0.000 0.348 103 M C -2.659 173.684 176.300 0.072 0.000 1.151 103 M CA -1.952 53.373 55.300 0.041 0.000 1.046 103 M CB 1.538 34.160 32.600 0.036 0.000 1.647 103 M HN 0.541 nan 8.290 nan 0.000 0.451 104 P HA 0.180 nan 4.420 nan 0.000 0.282 104 P C -1.012 176.371 177.300 0.138 0.000 1.249 104 P CA -0.081 63.113 63.100 0.155 0.000 0.806 104 P CB 1.007 32.876 31.700 0.281 0.000 0.984 105 H N 2.951 122.036 119.070 0.025 0.000 2.675 105 H HA 0.426 4.982 4.556 -0.000 0.000 0.258 105 H C -2.591 172.702 175.328 -0.057 0.000 1.271 105 H CA -2.655 53.379 56.048 -0.024 0.000 1.462 105 H CB 0.288 30.027 29.762 -0.038 0.000 1.467 105 H HN 0.138 nan 8.280 nan 0.000 0.501 106 P HA 0.037 nan 4.420 nan 0.000 0.268 106 P C -0.668 176.667 177.300 0.059 0.000 1.204 106 P CA -0.075 62.995 63.100 -0.049 0.000 0.768 106 P CB 1.190 32.705 31.700 -0.309 0.000 0.842 107 V N 5.910 125.827 119.914 0.005 0.000 2.577 107 V HA 0.364 4.484 4.120 -0.000 0.000 0.303 107 V C -2.257 173.825 176.094 -0.020 0.000 1.042 107 V CA -2.185 60.111 62.300 -0.006 0.000 0.872 107 V CB 2.037 33.833 31.823 -0.044 0.000 0.998 107 V HN 0.458 nan 8.190 nan 0.000 0.423 108 P HA 0.399 nan 4.420 nan 0.000 0.270 108 P C -0.028 177.249 177.300 -0.040 0.000 1.223 108 P CA 0.233 63.319 63.100 -0.024 0.000 0.785 108 P CB 0.732 32.420 31.700 -0.021 0.000 0.923 109 G N 0.543 109.308 108.800 -0.059 0.000 2.672 109 G HA2 0.627 4.587 3.960 -0.000 0.000 0.292 109 G HA3 0.627 4.587 3.960 -0.000 0.000 0.292 109 G C -1.614 173.219 174.900 -0.111 0.000 1.375 109 G CA -0.985 44.059 45.100 -0.093 0.000 0.890 109 G HN 0.444 nan 8.290 nan 0.000 0.476 110 K N 0.403 120.736 120.400 -0.110 0.000 2.334 110 K HA 0.464 4.783 4.320 -0.000 0.000 0.265 110 K C 0.044 176.563 176.600 -0.135 0.000 1.039 110 K CA -0.841 55.386 56.287 -0.099 0.000 0.920 110 K CB 0.853 33.314 32.500 -0.066 0.000 1.160 110 K HN 0.277 nan 8.250 nan 0.000 0.451 111 N N 2.904 121.505 118.700 -0.165 0.000 2.725 111 N HA -0.226 4.514 4.740 -0.000 0.000 0.251 111 N C 0.730 176.070 175.510 -0.285 0.000 1.031 111 N CA 1.552 54.495 53.050 -0.177 0.000 0.720 111 N CB -1.360 37.079 38.487 -0.080 0.000 0.930 111 N HN 1.199 nan 8.380 nan 0.000 0.543 112 G N -1.924 106.524 108.800 -0.588 0.000 2.225 112 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.254 112 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.254 112 G C 0.215 174.996 174.900 -0.198 0.000 0.988 112 G CA 0.687 45.453 45.100 -0.557 0.000 0.625 112 G HN 1.290 nan 8.290 nan 0.000 0.527 113 A N 1.245 123.976 122.820 -0.149 0.000 2.316 113 A HA 0.765 5.085 4.320 -0.000 0.000 0.311 113 A C 0.588 178.126 177.584 -0.076 0.000 1.339 113 A CA -0.058 51.928 52.037 -0.084 0.000 0.960 113 A CB -0.031 18.931 19.000 -0.064 0.000 1.152 113 A HN 0.476 nan 8.150 nan 0.000 0.547 114 M N 2.252 121.816 119.600 -0.060 0.000 2.217 114 M HA 0.080 4.560 4.480 -0.000 0.000 0.354 114 M C 0.222 176.493 176.300 -0.049 0.000 1.225 114 M CA -0.297 54.971 55.300 -0.053 0.000 1.137 114 M CB 0.477 33.050 32.600 -0.045 0.000 1.576 114 M HN 0.679 nan 8.290 nan 0.000 0.461 115 D N 4.736 125.108 120.400 -0.048 0.000 2.450 115 D HA 0.057 4.697 4.640 -0.000 0.000 0.247 115 D C -1.839 174.434 176.300 -0.045 0.000 1.162 115 D CA -1.564 52.410 54.000 -0.043 0.000 0.879 115 D CB 1.236 42.013 40.800 -0.038 0.000 1.163 115 D HN 0.267 nan 8.370 nan 0.000 0.472 116 P HA -0.133 nan 4.420 nan 0.000 0.216 116 P C 0.680 177.955 177.300 -0.042 0.000 1.150 116 P CA 0.948 64.024 63.100 -0.040 0.000 0.843 116 P CB 0.312 31.992 31.700 -0.033 0.000 0.787 117 D N -0.952 119.427 120.400 -0.035 0.000 2.178 117 D HA -0.136 4.504 4.640 -0.000 0.000 0.202 117 D C 1.466 177.739 176.300 -0.046 0.000 0.974 117 D CA 1.066 55.047 54.000 -0.033 0.000 0.841 117 D CB -0.626 40.159 40.800 -0.024 0.000 0.953 117 D HN 0.178 nan 8.370 nan 0.000 0.478 118 D N 0.058 120.427 120.400 -0.051 0.000 2.144 118 D HA -0.075 4.565 4.640 -0.000 0.000 0.200 118 D C 2.292 178.534 176.300 -0.097 0.000 0.978 118 D CA 0.272 54.235 54.000 -0.062 0.000 0.833 118 D CB -0.033 40.735 40.800 -0.052 0.000 0.961 118 D HN 0.061 nan 8.370 nan 0.000 0.470 119 V N 0.901 120.756 119.914 -0.098 0.000 2.295 119 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 119 V C 2.572 178.568 176.094 -0.164 0.000 1.049 119 V CA 1.442 63.662 62.300 -0.134 0.000 1.024 119 V CB -0.389 31.374 31.823 -0.101 0.000 0.648 119 V HN 0.129 nan 8.190 nan 0.000 0.447 120 R N 0.160 120.587 120.500 -0.121 0.000 2.096 120 R HA -0.182 4.158 4.340 -0.000 0.000 0.235 120 R C 2.323 178.541 176.300 -0.138 0.000 1.127 120 R CA 1.611 57.632 56.100 -0.131 0.000 0.968 120 R CB -0.120 30.156 30.300 -0.041 0.000 0.861 120 R HN 0.471 nan 8.270 nan 0.000 0.440 121 K N -0.569 119.767 120.400 -0.107 0.000 2.217 121 K HA -0.019 4.301 4.320 -0.000 0.000 0.202 121 K C 1.741 178.260 176.600 -0.135 0.000 1.051 121 K CA 1.045 57.276 56.287 -0.093 0.000 0.952 121 K CB 0.112 32.576 32.500 -0.061 0.000 0.736 121 K HN 0.169 nan 8.250 nan 0.000 0.453 122 A N 1.012 123.699 122.820 -0.223 0.000 2.169 122 A HA 0.074 4.394 4.320 -0.000 0.000 0.212 122 A C 0.848 178.198 177.584 -0.390 0.000 1.153 122 A CA 0.090 51.883 52.037 -0.408 0.000 0.756 122 A CB -0.248 18.313 19.000 -0.732 0.000 0.813 122 A HN 0.114 nan 8.150 nan 0.000 0.471 123 I N 2.014 122.413 120.570 -0.285 0.000 2.556 123 I HA 0.056 4.226 4.170 -0.000 0.000 0.284 123 I C 0.169 176.197 176.117 -0.149 0.000 1.114 123 I CA -0.410 60.745 61.300 -0.241 0.000 1.418 123 I CB 0.503 38.283 38.000 -0.365 0.000 1.394 123 I HN 0.200 nan 8.210 nan 0.000 0.552 124 R N 6.658 127.103 120.500 -0.092 0.000 2.438 124 R HA 0.349 4.689 4.340 -0.000 0.000 0.287 124 R C -2.224 174.115 176.300 0.065 0.000 1.077 124 R CA -1.650 54.408 56.100 -0.071 0.000 1.034 124 R CB -0.107 30.178 30.300 -0.024 0.000 0.993 124 R HN 0.307 nan 8.270 nan 0.000 0.459 125 P HA 0.167 nan 4.420 nan 0.000 0.274 125 P C -0.375 177.094 177.300 0.282 0.000 1.256 125 P CA -0.546 62.683 63.100 0.215 0.000 0.795 125 P CB 0.571 32.426 31.700 0.258 0.000 1.038 126 R N 2.499 123.112 120.500 0.188 0.000 2.248 126 R HA 0.213 4.553 4.340 -0.000 0.000 0.337 126 R C -0.450 175.919 176.300 0.115 0.000 1.085 126 R CA 0.132 56.319 56.100 0.145 0.000 0.934 126 R CB -0.655 29.701 30.300 0.093 0.000 1.034 126 R HN 0.468 nan 8.270 nan 0.000 0.465 127 N N 4.400 123.154 118.700 0.089 0.000 2.367 127 N HA 0.046 4.786 4.740 -0.000 0.000 0.278 127 N C 0.493 175.931 175.510 -0.120 0.000 1.117 127 N CA -0.494 52.504 53.050 -0.087 0.000 0.867 127 N CB 1.514 39.776 38.487 -0.374 0.000 1.649 127 N HN 0.569 nan 8.380 nan 0.000 0.479 128 I N 2.488 122.985 120.570 -0.121 0.000 2.423 128 I HA -0.259 3.911 4.170 -0.000 0.000 0.254 128 I C 1.161 177.156 176.117 -0.203 0.000 1.151 128 I CA 1.546 62.757 61.300 -0.147 0.000 1.421 128 I CB 0.050 37.938 38.000 -0.188 0.000 1.079 128 I HN 0.578 nan 8.210 nan 0.000 0.431 129 H N -0.467 118.406 119.070 -0.328 0.000 2.495 129 H HA 0.059 4.615 4.556 -0.000 0.000 0.287 129 H C -0.237 175.058 175.328 -0.055 0.000 1.033 129 H CA 0.543 56.424 56.048 -0.280 0.000 1.307 129 H CB -0.081 29.407 29.762 -0.456 0.000 1.401 129 H HN 0.139 nan 8.280 nan 0.000 0.555 130 F N 0.525 120.555 119.950 0.134 0.000 2.422 130 F HA 0.403 4.930 4.527 -0.000 0.000 0.333 130 F C -1.928 173.908 175.800 0.060 0.000 1.095 130 F CA -4.207 53.846 58.000 0.087 0.000 1.038 130 F CB 0.467 39.515 39.000 0.081 0.000 1.156 130 F HN -0.165 nan 8.300 nan 0.000 0.483 131 P HA 0.255 nan 4.420 nan 0.000 0.274 131 P C -0.714 176.673 177.300 0.145 0.000 1.246 131 P CA -0.778 62.414 63.100 0.152 0.000 0.795 131 P CB 0.657 32.425 31.700 0.113 0.000 1.006 132 R N 0.491 121.054 120.500 0.104 0.000 2.265 132 R HA 0.275 4.615 4.340 -0.000 0.000 0.314 132 R C -0.720 175.620 176.300 0.067 0.000 1.053 132 R CA -0.177 55.977 56.100 0.089 0.000 0.931 132 R CB 0.057 30.401 30.300 0.074 0.000 1.024 132 R HN 0.376 nan 8.270 nan 0.000 0.457 133 T N 3.325 117.908 114.554 0.048 0.000 2.727 133 T HA 0.059 4.409 4.350 -0.000 0.000 0.295 133 T C 0.926 175.635 174.700 0.015 0.000 0.915 133 T CA -0.096 62.013 62.100 0.016 0.000 1.066 133 T CB 0.958 69.803 68.868 -0.038 0.000 0.891 133 T HN 0.756 nan 8.240 nan 0.000 0.516 134 S N 2.731 118.443 115.700 0.021 0.000 2.578 134 S HA 0.395 4.865 4.470 -0.000 0.000 0.228 134 S C -0.084 174.508 174.600 -0.013 0.000 1.022 134 S CA -0.546 57.666 58.200 0.020 0.000 0.967 134 S CB 0.066 63.294 63.200 0.048 0.000 0.914 134 S HN 0.425 nan 8.310 nan 0.000 0.515 135 L N 0.766 121.976 121.223 -0.022 0.000 2.505 135 L HA 0.670 5.010 4.340 -0.000 0.000 0.259 135 L C -2.088 174.760 176.870 -0.036 0.000 0.952 135 L CA -0.690 54.116 54.840 -0.057 0.000 0.840 135 L CB 1.988 44.030 42.059 -0.028 0.000 1.358 135 L HN 0.240 nan 8.230 nan 0.000 0.409 136 I N 3.849 124.391 120.570 -0.046 0.000 2.436 136 I HA 0.769 4.939 4.170 -0.000 0.000 0.289 136 I C -0.353 175.777 176.117 0.022 0.000 1.010 136 I CA -0.579 60.708 61.300 -0.022 0.000 1.098 136 I CB 2.004 39.978 38.000 -0.043 0.000 1.266 136 I HN 0.781 nan 8.210 nan 0.000 0.434 137 A N 7.697 130.555 122.820 0.064 0.000 2.330 137 A HA 0.892 5.212 4.320 -0.000 0.000 0.327 137 A C -0.771 176.865 177.584 0.087 0.000 1.155 137 A CA -0.457 51.653 52.037 0.121 0.000 0.803 137 A CB 0.879 19.996 19.000 0.194 0.000 1.208 137 A HN 0.663 nan 8.150 nan 0.000 0.477 138 I N 1.201 121.809 120.570 0.063 0.000 2.498 138 I HA 0.331 4.501 4.170 -0.000 0.000 0.290 138 I C -0.122 176.019 176.117 0.039 0.000 1.032 138 I CA -0.293 61.034 61.300 0.044 0.000 1.073 138 I CB 2.178 40.183 38.000 0.007 0.000 1.251 138 I HN 0.803 nan 8.210 nan 0.000 0.426 139 E N 5.455 125.707 120.200 0.086 0.000 2.134 139 E HA 0.243 4.593 4.350 -0.000 0.000 0.278 139 E C -1.021 175.601 176.600 0.036 0.000 0.959 139 E CA -0.592 55.854 56.400 0.076 0.000 0.783 139 E CB 1.032 30.815 29.700 0.139 0.000 1.095 139 E HN 0.411 nan 8.360 nan 0.000 0.399 140 N N 2.986 121.658 118.700 -0.048 0.000 2.469 140 N HA 0.179 4.919 4.740 -0.000 0.000 0.253 140 N C -1.834 173.630 175.510 -0.076 0.000 0.970 140 N CA 0.205 53.188 53.050 -0.111 0.000 0.940 140 N CB 1.071 39.373 38.487 -0.308 0.000 1.128 140 N HN 0.661 nan 8.380 nan 0.000 0.503 141 T N 0.241 114.780 114.554 -0.024 0.000 1.256 141 T HA -0.168 4.182 4.350 -0.000 0.000 0.701 141 T C -0.994 173.731 174.700 0.043 0.000 0.968 141 T CA -0.553 61.555 62.100 0.013 0.000 3.707 141 T CB -1.939 66.937 68.868 0.014 0.000 2.124 141 T HN 0.662 nan 8.240 nan 0.000 0.419 142 H N 4.175 123.237 119.070 -0.014 0.000 2.668 142 H HA 0.344 4.900 4.556 -0.000 0.000 0.303 142 H C 1.141 176.478 175.328 0.015 0.000 1.074 142 H CA 0.193 56.248 56.048 0.011 0.000 1.406 142 H CB 1.449 31.215 29.762 0.008 0.000 1.442 142 H HN 0.706 nan 8.280 nan 0.000 0.482 143 N N 4.660 123.211 118.700 -0.249 0.000 2.028 143 N HA -0.156 4.584 4.740 -0.000 0.000 0.194 143 N C 1.569 177.019 175.510 -0.100 0.000 1.050 143 N CA 1.502 54.468 53.050 -0.139 0.000 0.848 143 N CB 0.039 38.455 38.487 -0.117 0.000 1.038 143 N HN 0.628 nan 8.380 nan 0.000 0.423 144 R N -0.281 120.110 120.500 -0.182 0.000 2.159 144 R HA -0.049 4.291 4.340 -0.000 0.000 0.237 144 R C 1.916 178.269 176.300 0.088 0.000 1.131 144 R CA 1.404 57.483 56.100 -0.036 0.000 0.982 144 R CB -0.419 29.846 30.300 -0.058 0.000 0.868 144 R HN 0.463 nan 8.270 nan 0.000 0.453 145 S N -0.927 114.937 115.700 0.274 0.000 2.603 145 S HA 0.124 4.594 4.470 -0.000 0.000 0.220 145 S C 1.158 175.809 174.600 0.085 0.000 0.967 145 S CA 0.325 58.636 58.200 0.186 0.000 0.920 145 S CB 0.796 64.105 63.200 0.181 0.000 0.773 145 S HN 0.476 nan 8.310 nan 0.000 0.529 146 G N 0.193 109.032 108.800 0.065 0.000 2.181 146 G HA2 0.290 4.250 3.960 -0.000 0.000 0.152 146 G HA3 0.290 4.250 3.960 -0.000 0.000 0.152 146 G C 0.713 175.621 174.900 0.013 0.000 1.026 146 G CA -0.146 44.966 45.100 0.021 0.000 0.699 146 G HN 1.683 nan 8.290 nan 0.000 0.497 147 G N -0.774 108.041 108.800 0.025 0.000 2.246 147 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.273 147 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.273 147 G C 0.460 175.364 174.900 0.006 0.000 1.055 147 G CA 0.688 45.793 45.100 0.009 0.000 0.851 147 G HN 0.826 nan 8.290 nan 0.000 0.500 148 R N -0.775 119.752 120.500 0.045 0.000 2.539 148 R HA 0.450 4.790 4.340 -0.000 0.000 0.275 148 R C 0.477 176.791 176.300 0.023 0.000 1.077 148 R CA -0.580 55.534 56.100 0.024 0.000 1.097 148 R CB 1.099 31.415 30.300 0.026 0.000 1.018 148 R HN 0.174 nan 8.270 nan 0.000 0.483 149 V N 3.171 123.088 119.914 0.005 0.000 2.406 149 V HA 0.131 4.251 4.120 -0.000 0.000 0.272 149 V C 0.469 176.568 176.094 0.008 0.000 1.043 149 V CA -0.740 61.565 62.300 0.009 0.000 0.915 149 V CB 1.559 33.401 31.823 0.031 0.000 0.988 149 V HN 0.375 nan 8.190 nan 0.000 0.466 150 V N 8.222 128.130 119.914 -0.010 0.000 2.508 150 V HA 0.193 4.313 4.120 -0.000 0.000 0.281 150 V C -1.941 174.178 176.094 0.042 0.000 1.041 150 V CA -1.393 60.901 62.300 -0.009 0.000 1.016 150 V CB 1.012 32.815 31.823 -0.034 0.000 0.984 150 V HN 0.782 nan 8.190 nan 0.000 0.478 151 P HA 0.020 nan 4.420 nan 0.000 0.266 151 P C 0.657 178.009 177.300 0.086 0.000 1.195 151 P CA -0.270 62.864 63.100 0.057 0.000 0.768 151 P CB 0.598 32.304 31.700 0.010 0.000 0.838 152 L N 4.149 125.435 121.223 0.105 0.000 2.079 152 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 152 L C 1.918 178.751 176.870 -0.060 0.000 1.081 152 L CA 2.055 56.936 54.840 0.068 0.000 0.752 152 L CB -1.223 40.806 42.059 -0.050 0.000 0.896 152 L HN 0.414 nan 8.230 nan 0.000 0.433 153 E N -0.845 119.314 120.200 -0.070 0.000 2.160 153 E HA -0.281 4.069 4.350 -0.000 0.000 0.195 153 E C 1.910 178.454 176.600 -0.093 0.000 0.991 153 E CA 1.709 58.047 56.400 -0.104 0.000 0.810 153 E CB -0.907 28.751 29.700 -0.070 0.000 0.742 153 E HN 0.660 nan 8.360 nan 0.000 0.466 154 N N 0.521 119.189 118.700 -0.053 0.000 2.106 154 N HA -0.085 4.654 4.740 -0.000 0.000 0.188 154 N C 1.674 177.155 175.510 -0.048 0.000 1.029 154 N CA 1.641 54.665 53.050 -0.045 0.000 0.848 154 N CB -0.129 38.341 38.487 -0.028 0.000 1.007 154 N HN 0.253 nan 8.380 nan 0.000 0.423 155 I N 0.309 120.860 120.570 -0.032 0.000 2.286 155 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 155 I C 2.117 178.186 176.117 -0.080 0.000 1.115 155 I CA 1.024 62.316 61.300 -0.012 0.000 1.392 155 I CB -0.175 37.869 38.000 0.073 0.000 1.065 155 I HN 0.178 nan 8.210 nan 0.000 0.418 156 K N 0.475 120.726 120.400 -0.249 0.000 2.057 156 K HA -0.221 4.099 4.320 -0.000 0.000 0.207 156 K C 2.098 178.586 176.600 -0.187 0.000 1.049 156 K CA 1.441 57.452 56.287 -0.462 0.000 0.931 156 K CB -0.160 31.932 32.500 -0.680 0.000 0.714 156 K HN 0.298 nan 8.250 nan 0.000 0.440 157 E N 0.819 120.944 120.200 -0.124 0.000 2.106 157 E HA -0.130 4.219 4.350 -0.000 0.000 0.192 157 E C 1.923 178.505 176.600 -0.029 0.000 0.984 157 E CA 0.747 57.109 56.400 -0.064 0.000 0.806 157 E CB 0.090 29.757 29.700 -0.055 0.000 0.750 157 E HN 0.249 nan 8.360 nan 0.000 0.458 158 I N 0.376 120.929 120.570 -0.028 0.000 2.439 158 I HA -0.270 3.900 4.170 -0.000 0.000 0.251 158 I C 2.721 178.847 176.117 0.015 0.000 1.139 158 I CA 0.307 61.600 61.300 -0.011 0.000 1.438 158 I CB -0.257 37.733 38.000 -0.016 0.000 1.085 158 I HN 0.363 nan 8.210 nan 0.000 0.427 159 C N 0.848 120.170 119.300 0.037 0.000 2.429 159 C HA -0.182 4.278 4.460 -0.000 0.000 0.277 159 C C 3.027 178.065 174.990 0.080 0.000 1.262 159 C CA 1.930 61.000 59.018 0.086 0.000 1.733 159 C CB -0.981 26.878 27.740 0.200 0.000 2.010 159 C HN 0.473 nan 8.230 nan 0.000 0.483 160 T N 1.182 115.775 114.554 0.065 0.000 2.746 160 T HA -0.100 4.250 4.350 -0.000 0.000 0.267 160 T C 1.632 176.371 174.700 0.065 0.000 1.039 160 T CA 1.949 64.085 62.100 0.060 0.000 1.142 160 T CB -0.301 68.590 68.868 0.038 0.000 0.866 160 T HN 0.594 nan 8.240 nan 0.000 0.444 161 I N 1.278 121.887 120.570 0.065 0.000 2.179 161 I HA -0.207 3.963 4.170 -0.000 0.000 0.242 161 I C 2.907 179.125 176.117 0.168 0.000 1.088 161 I CA 1.170 62.540 61.300 0.116 0.000 1.357 161 I CB -0.484 37.549 38.000 0.056 0.000 1.051 161 I HN 0.195 nan 8.210 nan 0.000 0.409 162 A N 0.617 123.487 122.820 0.083 0.000 1.883 162 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 162 A C 2.294 179.931 177.584 0.089 0.000 1.186 162 A CA 1.569 53.647 52.037 0.069 0.000 0.624 162 A CB -0.377 18.637 19.000 0.022 0.000 0.822 162 A HN 0.202 nan 8.150 nan 0.000 0.444 163 K N 0.053 120.496 120.400 0.071 0.000 2.097 163 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 163 K C 1.763 178.387 176.600 0.040 0.000 1.049 163 K CA 1.614 57.932 56.287 0.051 0.000 0.933 163 K CB -0.490 32.038 32.500 0.045 0.000 0.717 163 K HN 0.720 nan 8.250 nan 0.000 0.442 164 E N -0.222 120.001 120.200 0.039 0.000 2.153 164 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 164 E C 1.552 178.061 176.600 -0.153 0.000 0.988 164 E CA 0.866 57.231 56.400 -0.058 0.000 0.811 164 E CB -0.030 29.617 29.700 -0.089 0.000 0.746 164 E HN 0.459 nan 8.360 nan 0.000 0.466 165 H N -1.225 117.847 119.070 0.002 0.000 2.551 165 H HA 0.161 4.717 4.556 -0.000 0.000 0.271 165 H C 0.978 176.309 175.328 0.005 0.000 0.984 165 H CA 0.583 56.633 56.048 0.003 0.000 1.164 165 H CB 1.098 30.858 29.762 -0.003 0.000 1.437 165 H HN 0.266 nan 8.280 nan 0.000 0.550 166 G N 1.962 110.819 108.800 0.094 0.000 2.246 166 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.273 166 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.273 166 G C 0.043 174.977 174.900 0.056 0.000 1.055 166 G CA 0.192 45.328 45.100 0.060 0.000 0.851 166 G HN 0.322 nan 8.290 nan 0.000 0.500 167 I N 0.188 120.791 120.570 0.054 0.000 2.460 167 I HA 0.294 4.464 4.170 -0.000 0.000 0.298 167 I C 0.303 176.397 176.117 -0.038 0.000 0.989 167 I CA -1.127 60.179 61.300 0.010 0.000 1.173 167 I CB 1.190 39.189 38.000 -0.002 0.000 1.338 167 I HN 0.015 nan 8.210 nan 0.000 0.456 168 N N 3.911 122.549 118.700 -0.105 0.000 2.513 168 N HA 0.374 5.114 4.740 -0.000 0.000 0.274 168 N C -0.888 174.481 175.510 -0.234 0.000 1.189 168 N CA -0.242 52.667 53.050 -0.234 0.000 0.975 168 N CB 2.076 40.251 38.487 -0.519 0.000 1.157 168 N HN 0.168 nan 8.380 nan 0.000 0.465 169 V N 1.402 121.186 119.914 -0.216 0.000 2.531 169 V HA 0.196 4.316 4.120 -0.000 0.000 0.301 169 V C -0.291 175.761 176.094 -0.070 0.000 1.034 169 V CA -0.706 61.530 62.300 -0.106 0.000 0.865 169 V CB 1.687 33.490 31.823 -0.032 0.000 0.995 169 V HN 0.636 nan 8.190 nan 0.000 0.424 170 H N 5.493 124.503 119.070 -0.101 0.000 2.529 170 H HA 0.578 5.134 4.556 -0.000 0.000 0.348 170 H C -1.357 173.986 175.328 0.026 0.000 1.079 170 H CA -0.710 55.332 56.048 -0.010 0.000 1.198 170 H CB 1.790 31.593 29.762 0.068 0.000 1.521 170 H HN 0.547 nan 8.280 nan 0.000 0.514 171 I N 4.428 124.719 120.570 -0.465 0.000 2.321 171 I HA -0.013 4.157 4.170 -0.000 0.000 0.291 171 I C 0.115 175.936 176.117 -0.494 0.000 0.998 171 I CA -0.543 60.562 61.300 -0.325 0.000 1.227 171 I CB 1.246 39.151 38.000 -0.160 0.000 1.368 171 I HN 0.541 nan 8.210 nan 0.000 0.466 172 D N 6.352 126.622 120.400 -0.216 0.000 2.435 172 D HA 0.131 4.771 4.640 -0.000 0.000 0.230 172 D C 0.713 176.976 176.300 -0.062 0.000 1.215 172 D CA -0.154 53.803 54.000 -0.072 0.000 0.947 172 D CB 0.999 41.845 40.800 0.077 0.000 1.048 172 D HN 0.703 nan 8.370 nan 0.000 0.512 173 G N 2.590 111.356 108.800 -0.057 0.000 3.949 173 G HA2 0.338 4.298 3.960 -0.000 0.000 0.295 173 G HA3 0.338 4.298 3.960 -0.000 0.000 0.295 173 G C 1.258 176.206 174.900 0.080 0.000 1.286 173 G CA 0.210 45.307 45.100 -0.004 0.000 1.171 173 G HN 0.523 nan 8.290 nan 0.000 0.586 174 A N 1.207 124.049 122.820 0.037 0.000 1.927 174 A HA -0.112 4.208 4.320 -0.000 0.000 0.220 174 A C 2.012 179.663 177.584 0.111 0.000 1.185 174 A CA 0.974 53.038 52.037 0.045 0.000 0.639 174 A CB -0.087 18.878 19.000 -0.059 0.000 0.820 174 A HN 0.387 nan 8.150 nan 0.000 0.451 175 R N -1.292 119.256 120.500 0.080 0.000 2.865 175 R HA 0.400 4.740 4.340 -0.000 0.000 0.370 175 R C 0.766 177.125 176.300 0.097 0.000 1.168 175 R CA -0.149 56.022 56.100 0.119 0.000 1.058 175 R CB -0.026 30.323 30.300 0.082 0.000 1.419 175 R HN 0.559 nan 8.270 nan 0.000 0.580 176 I N 0.024 120.635 120.570 0.069 0.000 2.394 176 I HA -0.220 3.950 4.170 -0.000 0.000 0.251 176 I C 1.096 177.149 176.117 -0.106 0.000 1.136 176 I CA 1.519 62.771 61.300 -0.080 0.000 1.425 176 I CB 0.125 38.057 38.000 -0.113 0.000 1.079 176 I HN 0.178 nan 8.210 nan 0.000 0.425 177 F N 0.868 120.882 119.950 0.107 0.000 2.259 177 F HA -0.116 4.411 4.527 -0.000 0.000 0.298 177 F C 2.092 177.957 175.800 0.107 0.000 1.088 177 F CA 1.402 59.447 58.000 0.076 0.000 1.358 177 F CB -0.826 38.205 39.000 0.050 0.000 1.040 177 F HN 0.130 nan 8.300 nan 0.000 0.505 178 N N 0.111 118.984 118.700 0.289 0.000 2.188 178 N HA -0.129 4.611 4.740 -0.000 0.000 0.184 178 N C 1.997 177.678 175.510 0.286 0.000 1.018 178 N CA 1.214 54.467 53.050 0.339 0.000 0.858 178 N CB -0.379 38.306 38.487 0.331 0.000 0.989 178 N HN 0.218 nan 8.380 nan 0.000 0.426 179 A N -0.019 122.894 122.820 0.155 0.000 1.902 179 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 179 A C 2.281 179.996 177.584 0.218 0.000 1.181 179 A CA 1.805 53.913 52.037 0.118 0.000 0.623 179 A CB -1.009 17.965 19.000 -0.043 0.000 0.818 179 A HN 0.294 nan 8.150 nan 0.000 0.443 180 S N -0.555 115.281 115.700 0.227 0.000 2.368 180 S HA -0.112 4.358 4.470 -0.000 0.000 0.225 180 S C 1.905 176.596 174.600 0.151 0.000 1.030 180 S CA 1.391 59.714 58.200 0.204 0.000 0.999 180 S CB -0.404 62.856 63.200 0.099 0.000 0.844 180 S HN 0.384 nan 8.310 nan 0.000 0.459 181 I N 1.862 122.540 120.570 0.180 0.000 2.315 181 I HA -0.084 4.086 4.170 -0.000 0.000 0.248 181 I C 2.745 178.968 176.117 0.177 0.000 1.117 181 I CA 1.339 62.725 61.300 0.143 0.000 1.404 181 I CB -1.733 36.313 38.000 0.077 0.000 1.071 181 I HN 0.385 nan 8.210 nan 0.000 0.419 182 A N 0.685 123.655 122.820 0.250 0.000 1.929 182 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 182 A C 2.476 180.127 177.584 0.110 0.000 1.176 182 A CA 1.875 54.024 52.037 0.187 0.000 0.628 182 A CB -0.514 18.551 19.000 0.108 0.000 0.816 182 A HN 0.526 nan 8.150 nan 0.000 0.444 183 S N -2.482 113.285 115.700 0.113 0.000 2.470 183 S HA 0.377 4.846 4.470 -0.000 0.000 0.222 183 S C 1.535 176.154 174.600 0.033 0.000 1.024 183 S CA 1.222 59.468 58.200 0.078 0.000 0.931 183 S CB -0.073 63.199 63.200 0.121 0.000 0.791 183 S HN 1.891 nan 8.310 nan 0.000 0.513 184 G N 0.478 109.295 108.800 0.030 0.000 2.157 184 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.248 184 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.248 184 G C -0.003 174.857 174.900 -0.066 0.000 0.979 184 G CA 0.047 45.142 45.100 -0.008 0.000 0.650 184 G HN 0.749 nan 8.290 nan 0.000 0.529 185 V N 2.343 122.186 119.914 -0.118 0.000 2.408 185 V HA 0.402 4.521 4.120 -0.000 0.000 0.267 185 V C -1.415 174.492 176.094 -0.312 0.000 1.047 185 V CA -1.449 60.666 62.300 -0.307 0.000 0.937 185 V CB 1.350 32.774 31.823 -0.666 0.000 0.999 185 V HN 0.109 nan 8.190 nan 0.000 0.472 186 P HA 0.032 nan 4.420 nan 0.000 0.269 186 P C 1.076 178.211 177.300 -0.276 0.000 1.209 186 P CA -0.083 62.892 63.100 -0.208 0.000 0.776 186 P CB 0.632 32.233 31.700 -0.165 0.000 0.876 187 V N 1.893 121.613 119.914 -0.323 0.000 2.594 187 V HA -0.271 3.849 4.120 -0.000 0.000 0.253 187 V C 1.741 177.629 176.094 -0.343 0.000 1.069 187 V CA 2.026 64.075 62.300 -0.419 0.000 1.082 187 V CB -1.568 29.544 31.823 -1.185 0.000 0.680 187 V HN 0.584 nan 8.190 nan 0.000 0.469 188 K N -0.070 120.131 120.400 -0.331 0.000 2.283 188 K HA -0.099 4.221 4.320 -0.000 0.000 0.202 188 K C 1.848 178.394 176.600 -0.090 0.000 1.048 188 K CA 1.495 57.682 56.287 -0.166 0.000 0.948 188 K CB -0.265 32.155 32.500 -0.132 0.000 0.742 188 K HN 0.429 nan 8.250 nan 0.000 0.458 189 E N 0.611 120.733 120.200 -0.129 0.000 2.076 189 E HA -0.093 4.257 4.350 -0.000 0.000 0.190 189 E C 1.848 178.471 176.600 0.038 0.000 0.979 189 E CA 0.998 57.345 56.400 -0.088 0.000 0.807 189 E CB -0.319 29.288 29.700 -0.155 0.000 0.761 189 E HN 0.392 nan 8.360 nan 0.000 0.454 190 Y N 1.195 121.518 120.300 0.039 0.000 2.145 190 Y HA -0.141 4.409 4.550 -0.000 0.000 0.286 190 Y C 2.423 178.385 175.900 0.104 0.000 1.145 190 Y CA 1.140 59.289 58.100 0.082 0.000 1.148 190 Y CB -0.878 37.590 38.460 0.014 0.000 0.981 190 Y HN 0.029 nan 8.280 nan 0.000 0.507 191 A N -0.125 122.841 122.820 0.245 0.000 2.067 191 A HA -0.052 4.268 4.320 -0.000 0.000 0.219 191 A C 2.551 180.178 177.584 0.071 0.000 1.158 191 A CA 1.435 53.583 52.037 0.186 0.000 0.661 191 A CB -1.395 17.771 19.000 0.278 0.000 0.801 191 A HN 0.471 nan 8.150 nan 0.000 0.452 192 G N -1.922 106.863 108.800 -0.024 0.000 2.470 192 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.220 192 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.220 192 G C 0.937 175.613 174.900 -0.373 0.000 1.121 192 G CA 0.849 45.808 45.100 -0.236 0.000 0.766 192 G HN 0.587 nan 8.290 nan 0.000 0.553 193 Y N 0.620 120.945 120.300 0.041 0.000 2.625 193 Y HA 0.637 5.187 4.550 -0.000 0.000 0.285 193 Y C 0.961 176.874 175.900 0.023 0.000 1.168 193 Y CA -0.370 57.748 58.100 0.030 0.000 1.250 193 Y CB 0.185 38.666 38.460 0.036 0.000 1.130 193 Y HN 0.289 nan 8.280 nan 0.000 0.526 194 A N -0.859 122.015 122.820 0.089 0.000 2.515 194 A HA 0.464 4.784 4.320 -0.000 0.000 0.296 194 A C 0.105 177.688 177.584 -0.001 0.000 1.094 194 A CA -0.619 51.445 52.037 0.044 0.000 0.718 194 A CB 1.182 20.208 19.000 0.043 0.000 1.307 194 A HN 0.152 nan 8.150 nan 0.000 0.408 195 D N 0.170 120.545 120.400 -0.043 0.000 2.216 195 D HA 0.063 4.703 4.640 -0.000 0.000 0.208 195 D C 0.704 176.928 176.300 -0.126 0.000 0.960 195 D CA 1.900 55.853 54.000 -0.080 0.000 0.861 195 D CB 0.329 41.059 40.800 -0.117 0.000 0.985 195 D HN 0.644 nan 8.370 nan 0.000 0.493 196 S N -0.401 115.252 115.700 -0.077 0.000 2.588 196 S HA 0.633 5.103 4.470 -0.000 0.000 0.275 196 S C -0.860 173.745 174.600 0.009 0.000 1.130 196 S CA -0.797 57.379 58.200 -0.040 0.000 0.855 196 S CB 2.779 65.882 63.200 -0.162 0.000 1.116 196 S HN -0.144 nan 8.310 nan 0.000 0.472 197 V N 2.611 122.531 119.914 0.010 0.000 2.808 197 V HA 0.624 4.744 4.120 -0.000 0.000 0.308 197 V C -0.837 175.230 176.094 -0.045 0.000 1.099 197 V CA -0.602 61.625 62.300 -0.121 0.000 0.920 197 V CB 2.042 33.833 31.823 -0.054 0.000 1.014 197 V HN 1.015 nan 8.190 nan 0.000 0.425 198 M N 6.414 125.977 119.600 -0.062 0.000 2.294 198 M HA 0.691 5.171 4.480 -0.000 0.000 0.335 198 M C -1.688 174.635 176.300 0.038 0.000 1.079 198 M CA -0.571 54.742 55.300 0.021 0.000 0.982 198 M CB 1.338 34.022 32.600 0.140 0.000 1.651 198 M HN 0.723 nan 8.290 nan 0.000 0.437 199 F N 2.791 122.685 119.950 -0.093 0.000 2.588 199 F HA 0.734 5.261 4.527 -0.000 0.000 0.310 199 F C -1.457 174.375 175.800 0.052 0.000 1.082 199 F CA -1.082 56.919 58.000 0.001 0.000 0.929 199 F CB 0.648 39.696 39.000 0.081 0.000 1.254 199 F HN 0.454 nan 8.300 nan 0.000 0.455 200 C N 3.475 122.880 119.300 0.174 0.000 2.405 200 C HA 0.497 4.957 4.460 -0.000 0.000 0.365 200 C C 1.426 176.532 174.990 0.194 0.000 1.233 200 C CA -0.394 58.660 59.018 0.059 0.000 2.230 200 C CB 0.864 28.631 27.740 0.044 0.000 2.443 200 C HN 1.007 nan 8.230 nan 0.000 0.556 201 L N 2.014 123.291 121.223 0.091 0.000 2.575 201 L HA 0.092 4.432 4.340 -0.000 0.000 0.228 201 L C 1.481 178.410 176.870 0.099 0.000 1.075 201 L CA 0.383 55.315 54.840 0.152 0.000 0.867 201 L CB -0.289 41.858 42.059 0.146 0.000 1.097 201 L HN 0.800 nan 8.230 nan 0.000 0.485 205 L N 0.911 122.179 121.223 0.074 0.000 2.610 205 L HA 0.144 4.483 4.340 -0.000 0.000 0.232 205 L C 1.554 178.445 176.870 0.034 0.000 1.149 205 L CA 0.380 55.244 54.840 0.040 0.000 0.872 205 L CB -0.228 41.859 42.059 0.046 0.000 0.992 205 L HN 0.380 nan 8.230 nan 0.000 0.447 206 C N -0.272 119.052 119.300 0.039 0.000 4.497 206 C HA -0.190 4.270 4.460 -0.000 0.000 0.268 206 C C 1.446 176.453 174.990 0.028 0.000 1.343 206 C CA -0.151 58.884 59.018 0.029 0.000 1.742 206 C CB -2.745 25.012 27.740 0.028 0.000 1.450 206 C HN 0.619 nan 8.230 nan 0.000 0.733 207 A N 1.416 124.260 122.820 0.040 0.000 2.371 207 A HA 0.580 4.900 4.320 -0.000 0.000 0.257 207 A C -0.014 177.593 177.584 0.040 0.000 1.089 207 A CA -0.225 51.840 52.037 0.046 0.000 0.794 207 A CB 0.435 19.478 19.000 0.073 0.000 1.029 207 A HN 0.353 nan 8.150 nan 0.000 0.488 208 P HA 0.023 nan 4.420 nan 0.000 0.220 208 P C -0.033 177.291 177.300 0.040 0.000 1.152 208 P CA 0.991 64.109 63.100 0.031 0.000 0.812 208 P CB 0.119 31.836 31.700 0.028 0.000 0.792 209 V N -1.328 118.630 119.914 0.073 0.000 2.851 209 V HA 0.680 4.800 4.120 -0.000 0.000 0.307 209 V C 0.001 176.177 176.094 0.137 0.000 1.129 209 V CA -0.072 62.278 62.300 0.084 0.000 0.932 209 V CB 1.297 33.183 31.823 0.105 0.000 1.024 209 V HN 0.479 nan 8.190 nan 0.000 0.426 210 G N 3.315 112.118 108.800 0.005 0.000 2.619 210 G HA2 0.259 4.219 3.960 -0.000 0.000 0.686 210 G HA3 0.259 4.219 3.960 -0.000 0.000 0.686 210 G C -0.659 174.145 174.900 -0.161 0.000 1.256 210 G CA -0.128 44.880 45.100 -0.152 0.000 0.826 210 G HN 1.088 nan 8.290 nan 0.000 0.619 211 S N -1.888 113.588 115.700 -0.374 0.000 2.720 211 S HA 0.878 5.348 4.470 -0.000 0.000 0.287 211 S C -0.617 173.702 174.600 -0.468 0.000 1.168 211 S CA -0.324 57.655 58.200 -0.368 0.000 0.832 211 S CB 2.261 65.282 63.200 -0.297 0.000 1.166 211 S HN 1.527 nan 8.310 nan 0.000 0.493 212 V N 1.242 120.754 119.914 -0.669 0.000 2.841 212 V HA 0.605 4.725 4.120 -0.000 0.000 0.310 212 V C -1.022 174.834 176.094 -0.398 0.000 1.090 212 V CA -0.675 61.316 62.300 -0.514 0.000 0.930 212 V CB 1.960 33.453 31.823 -0.550 0.000 1.014 212 V HN 0.668 nan 8.190 nan 0.000 0.425 213 V N 4.204 124.031 119.914 -0.145 0.000 2.459 213 V HA 0.680 4.800 4.120 -0.000 0.000 0.295 213 V C -0.221 175.917 176.094 0.073 0.000 1.029 213 V CA -0.546 61.757 62.300 0.005 0.000 0.874 213 V CB 1.886 33.755 31.823 0.077 0.000 0.985 213 V HN 0.780 nan 8.190 nan 0.000 0.438 214 V N 1.822 121.795 119.914 0.098 0.000 2.769 214 V HA 1.149 5.269 4.120 -0.000 0.000 0.312 214 V C 0.147 176.360 176.094 0.200 0.000 1.061 214 V CA 0.148 62.525 62.300 0.128 0.000 0.931 214 V CB 1.281 33.130 31.823 0.044 0.000 1.010 214 V HN 1.228 nan 8.190 nan 0.000 0.433 215 G N 1.701 110.636 108.800 0.223 0.000 2.335 215 G HA2 0.371 4.331 3.960 -0.000 0.000 0.291 215 G HA3 0.371 4.331 3.960 -0.000 0.000 0.291 215 G C -1.863 173.167 174.900 0.217 0.000 1.261 215 G CA -0.630 44.593 45.100 0.205 0.000 0.871 215 G HN 0.725 nan 8.290 nan 0.000 0.491 216 D N 0.192 120.718 120.400 0.209 0.000 2.357 216 D HA 0.275 4.915 4.640 -0.000 0.000 0.242 216 D C 1.911 178.330 176.300 0.198 0.000 1.153 216 D CA -0.246 53.858 54.000 0.174 0.000 0.918 216 D CB 1.292 42.176 40.800 0.140 0.000 1.181 216 D HN 0.643 nan 8.370 nan 0.000 0.435 217 R N 1.073 121.649 120.500 0.126 0.000 2.096 217 R HA -0.196 4.144 4.340 -0.000 0.000 0.240 217 R C 0.590 176.937 176.300 0.079 0.000 1.139 217 R CA 1.351 57.506 56.100 0.091 0.000 0.952 217 R CB -0.284 30.054 30.300 0.065 0.000 0.854 217 R HN 0.268 nan 8.270 nan 0.000 0.436 218 D N 0.330 120.786 120.400 0.094 0.000 2.097 218 D HA -0.147 4.493 4.640 -0.000 0.000 0.195 218 D C 1.668 178.011 176.300 0.072 0.000 0.989 218 D CA 1.187 55.231 54.000 0.073 0.000 0.827 218 D CB -0.403 40.447 40.800 0.083 0.000 0.966 218 D HN 0.244 nan 8.370 nan 0.000 0.456 219 F N 1.537 121.483 119.950 -0.007 0.000 2.095 219 F HA -0.196 4.331 4.527 -0.000 0.000 0.298 219 F C 2.017 177.778 175.800 -0.065 0.000 1.104 219 F CA 1.150 59.120 58.000 -0.050 0.000 1.232 219 F CB -0.178 38.796 39.000 -0.043 0.000 0.987 219 F HN -0.143 nan 8.300 nan 0.000 0.475 220 I N 0.833 121.286 120.570 -0.195 0.000 2.286 220 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 220 I C 2.414 178.386 176.117 -0.243 0.000 1.115 220 I CA 1.609 62.738 61.300 -0.285 0.000 1.392 220 I CB -1.467 36.520 38.000 -0.021 0.000 1.065 220 I HN 0.400 nan 8.210 nan 0.000 0.418 221 E N 1.100 121.215 120.200 -0.142 0.000 2.077 221 E HA -0.213 4.136 4.350 -0.000 0.000 0.193 221 E C 2.366 178.873 176.600 -0.154 0.000 0.989 221 E CA 1.092 57.426 56.400 -0.109 0.000 0.800 221 E CB 0.087 29.754 29.700 -0.055 0.000 0.746 221 E HN 0.385 nan 8.360 nan 0.000 0.452 222 R N -0.145 120.237 120.500 -0.198 0.000 2.092 222 R HA -0.054 4.286 4.340 -0.000 0.000 0.231 222 R C 2.383 178.516 176.300 -0.278 0.000 1.119 222 R CA 0.978 56.957 56.100 -0.202 0.000 0.970 222 R CB -0.232 29.962 30.300 -0.177 0.000 0.864 222 R HN 0.162 nan 8.270 nan 0.000 0.440 223 A N 1.101 123.646 122.820 -0.458 0.000 1.969 223 A HA -0.156 4.163 4.320 -0.000 0.000 0.218 223 A C 2.117 179.543 177.584 -0.263 0.000 1.169 223 A CA 1.083 52.851 52.037 -0.449 0.000 0.635 223 A CB -0.376 18.205 19.000 -0.698 0.000 0.810 223 A HN 0.199 nan 8.150 nan 0.000 0.445 224 R N -0.208 120.162 120.500 -0.216 0.000 2.092 224 R HA -0.097 4.243 4.340 -0.000 0.000 0.231 224 R C 2.202 178.433 176.300 -0.115 0.000 1.119 224 R CA 1.721 57.739 56.100 -0.137 0.000 0.970 224 R CB -0.202 30.036 30.300 -0.104 0.000 0.864 224 R HN 0.517 nan 8.270 nan 0.000 0.440 225 K N -0.231 120.097 120.400 -0.119 0.000 2.103 225 K HA -0.042 4.278 4.320 -0.000 0.000 0.204 225 K C 1.844 178.387 176.600 -0.094 0.000 1.052 225 K CA 1.152 57.382 56.287 -0.095 0.000 0.945 225 K CB -0.047 32.402 32.500 -0.085 0.000 0.722 225 K HN 0.222 nan 8.250 nan 0.000 0.443 226 A N 1.511 124.262 122.820 -0.115 0.000 1.933 226 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 226 A C 2.115 179.642 177.584 -0.095 0.000 1.175 226 A CA 1.441 53.416 52.037 -0.104 0.000 0.628 226 A CB -0.547 18.377 19.000 -0.126 0.000 0.814 226 A HN 0.370 nan 8.150 nan 0.000 0.444 227 R N -0.410 120.026 120.500 -0.106 0.000 2.096 227 R HA -0.197 4.143 4.340 -0.000 0.000 0.235 227 R C 2.128 178.384 176.300 -0.073 0.000 1.127 227 R CA 1.961 58.005 56.100 -0.093 0.000 0.968 227 R CB -0.182 30.059 30.300 -0.098 0.000 0.861 227 R HN 0.366 nan 8.270 nan 0.000 0.440 228 K N 0.691 121.048 120.400 -0.071 0.000 2.026 228 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 228 K C 2.075 178.642 176.600 -0.054 0.000 1.048 228 K CA 1.819 58.070 56.287 -0.061 0.000 0.929 228 K CB -0.279 32.181 32.500 -0.066 0.000 0.713 228 K HN 0.168 nan 8.250 nan 0.000 0.439 229 M N -0.004 119.562 119.600 -0.056 0.000 2.108 229 M HA -0.159 4.321 4.480 -0.000 0.000 0.261 229 M C 1.523 177.796 176.300 -0.044 0.000 1.066 229 M CA 1.627 56.898 55.300 -0.048 0.000 1.107 229 M CB -0.065 32.506 32.600 -0.049 0.000 1.356 229 M HN 0.176 nan 8.290 nan 0.000 0.406 230 L N -0.675 120.518 121.223 -0.050 0.000 2.291 230 L HA 0.016 4.356 4.340 -0.000 0.000 0.214 230 L C 1.448 178.293 176.870 -0.041 0.000 1.120 230 L CA 0.860 55.673 54.840 -0.046 0.000 0.799 230 L CB -0.612 41.415 42.059 -0.054 0.000 0.925 230 L HN 0.740 nan 8.230 nan 0.000 0.446 231 G N -0.713 108.062 108.800 -0.042 0.000 2.138 231 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.193 231 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.193 231 G C 0.707 175.586 174.900 -0.035 0.000 0.998 231 G CA -0.087 44.992 45.100 -0.034 0.000 0.668 231 G HN 0.426 nan 8.290 nan 0.000 0.516 232 G N 0.149 108.921 108.800 -0.047 0.000 3.141 232 G HA2 0.472 4.432 3.960 -0.000 0.000 0.218 232 G HA3 0.472 4.432 3.960 -0.000 0.000 0.218 232 G C 0.905 175.789 174.900 -0.027 0.000 1.170 232 G CA 0.848 45.918 45.100 -0.051 0.000 0.769 232 G HN 1.283 nan 8.290 nan 0.000 0.546 233 G N 1.078 109.864 108.800 -0.024 0.000 2.519 233 G HA2 0.468 4.428 3.960 -0.000 0.000 0.306 233 G HA3 0.468 4.428 3.960 -0.000 0.000 0.306 233 G C 0.182 175.086 174.900 0.007 0.000 0.965 233 G CA -0.418 44.675 45.100 -0.012 0.000 1.291 233 G HN 0.229 nan 8.290 nan 0.000 0.450 234 M N 1.264 120.887 119.600 0.038 0.000 2.363 234 M HA 0.489 4.969 4.480 -0.000 0.000 0.280 234 M C 1.195 177.525 176.300 0.049 0.000 1.182 234 M CA -0.959 54.370 55.300 0.049 0.000 0.974 234 M CB 1.161 33.812 32.600 0.083 0.000 1.452 234 M HN 0.262 nan 8.290 nan 0.000 0.507 235 R N 0.559 121.088 120.500 0.048 0.000 1.799 235 R HA 0.147 4.487 4.340 -0.000 0.000 0.150 235 R C 0.524 176.851 176.300 0.044 0.000 1.953 235 R CA 0.661 56.794 56.100 0.054 0.000 1.598 235 R CB -0.831 29.500 30.300 0.052 0.000 1.119 235 R HN 0.508 nan 8.270 nan 0.000 0.479 236 Q N 1.413 121.232 119.800 0.031 0.000 3.179 236 Q HA 0.283 4.623 4.340 -0.000 0.000 0.328 236 Q C 0.433 176.432 176.000 -0.003 0.000 1.336 236 Q CA 0.048 55.858 55.803 0.012 0.000 0.939 236 Q CB 0.297 29.039 28.738 0.007 0.000 1.658 236 Q HN 0.427 nan 8.270 nan 0.000 0.486 237 A N -0.007 122.810 122.820 -0.004 0.000 2.248 237 A HA 0.023 4.342 4.320 -0.000 0.000 0.210 237 A C 1.976 179.478 177.584 -0.136 0.000 1.174 237 A CA 0.936 52.955 52.037 -0.031 0.000 0.750 237 A CB -0.323 18.694 19.000 0.028 0.000 0.780 237 A HN 0.606 nan 8.150 nan 0.000 0.478 238 G N -0.359 108.377 108.800 -0.106 0.000 2.479 238 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.220 238 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.220 238 G C 1.382 176.217 174.900 -0.110 0.000 1.115 238 G CA 1.182 46.207 45.100 -0.125 0.000 0.757 238 G HN 0.327 nan 8.290 nan 0.000 0.560 239 V N 0.882 120.752 119.914 -0.073 0.000 2.343 239 V HA -0.158 3.962 4.120 -0.000 0.000 0.247 239 V C 2.869 178.926 176.094 -0.062 0.000 1.051 239 V CA 1.536 63.806 62.300 -0.050 0.000 1.036 239 V CB -0.410 31.399 31.823 -0.023 0.000 0.654 239 V HN 0.378 nan 8.190 nan 0.000 0.451 240 L N 0.086 121.259 121.223 -0.084 0.000 2.072 240 L HA -0.049 4.291 4.340 -0.000 0.000 0.205 240 L C 2.730 179.488 176.870 -0.185 0.000 1.079 240 L CA 1.355 56.149 54.840 -0.077 0.000 0.752 240 L CB -0.845 41.221 42.059 0.013 0.000 0.906 240 L HN 0.337 nan 8.230 nan 0.000 0.436 241 A N 0.287 122.894 122.820 -0.355 0.000 2.019 241 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 241 A C 2.542 180.029 177.584 -0.162 0.000 1.164 241 A CA 1.570 53.384 52.037 -0.371 0.000 0.644 241 A CB -0.544 18.204 19.000 -0.421 0.000 0.805 241 A HN 0.397 nan 8.150 nan 0.000 0.449 242 A N -0.049 122.704 122.820 -0.112 0.000 1.902 242 A HA 0.139 4.458 4.320 -0.000 0.000 0.217 242 A C 2.471 180.033 177.584 -0.037 0.000 1.181 242 A CA 2.046 54.046 52.037 -0.060 0.000 0.623 242 A CB -0.925 18.047 19.000 -0.046 0.000 0.818 242 A HN 1.051 nan 8.150 nan 0.000 0.443 243 A N -0.675 122.126 122.820 -0.032 0.000 1.968 243 A HA 0.218 4.538 4.320 -0.000 0.000 0.217 243 A C 2.336 179.925 177.584 0.008 0.000 1.169 243 A CA 1.635 53.669 52.037 -0.006 0.000 0.638 243 A CB -1.181 17.822 19.000 0.005 0.000 0.812 243 A HN 0.690 nan 8.150 nan 0.000 0.446 244 G N 0.192 108.992 108.800 0.000 0.000 2.422 244 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.218 244 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.218 244 G C 1.490 176.420 174.900 0.050 0.000 1.146 244 G CA 1.115 46.241 45.100 0.043 0.000 0.769 244 G HN 0.475 nan 8.290 nan 0.000 0.547 245 I N 0.357 120.936 120.570 0.015 0.000 2.315 245 I HA -0.100 4.069 4.170 -0.000 0.000 0.248 245 I C 2.577 178.702 176.117 0.013 0.000 1.117 245 I CA 0.732 62.046 61.300 0.023 0.000 1.404 245 I CB -0.125 37.877 38.000 0.004 0.000 1.071 245 I HN 0.147 nan 8.210 nan 0.000 0.419 246 I N 0.605 121.177 120.570 0.003 0.000 2.315 246 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 246 I C 2.773 178.883 176.117 -0.012 0.000 1.117 246 I CA 1.137 62.433 61.300 -0.006 0.000 1.404 246 I CB -0.413 37.584 38.000 -0.006 0.000 1.071 246 I HN 0.158 nan 8.210 nan 0.000 0.419 247 A N 0.692 123.514 122.820 0.003 0.000 1.877 247 A HA -0.226 4.094 4.320 -0.000 0.000 0.216 247 A C 2.242 179.793 177.584 -0.056 0.000 1.186 247 A CA 1.654 53.689 52.037 -0.003 0.000 0.620 247 A CB -0.814 18.213 19.000 0.045 0.000 0.822 247 A HN 0.363 nan 8.150 nan 0.000 0.443 248 L N 0.167 121.376 121.223 -0.023 0.000 2.072 248 L HA -0.074 4.266 4.340 -0.000 0.000 0.205 248 L C 2.640 179.421 176.870 -0.148 0.000 1.079 248 L CA 2.814 57.594 54.840 -0.101 0.000 0.752 248 L CB -0.668 41.434 42.059 0.072 0.000 0.906 248 L HN 0.573 nan 8.230 nan 0.000 0.436 249 T N -5.029 109.485 114.554 -0.068 0.000 3.057 249 T HA 0.039 4.389 4.350 -0.000 0.000 0.254 249 T C 1.525 176.187 174.700 -0.062 0.000 1.094 249 T CA 0.529 62.594 62.100 -0.058 0.000 1.088 249 T CB -0.007 68.848 68.868 -0.021 0.000 0.934 249 T HN 0.334 nan 8.240 nan 0.000 0.497 250 K N -0.346 120.016 120.400 -0.063 0.000 2.481 250 K HA 0.367 4.687 4.320 -0.000 0.000 0.210 250 K C 0.820 177.384 176.600 -0.059 0.000 1.161 250 K CA -0.208 56.047 56.287 -0.052 0.000 1.023 250 K CB 0.632 33.113 32.500 -0.032 0.000 0.971 250 K HN 0.201 nan 8.250 nan 0.000 0.577 251 M N 0.654 120.206 119.600 -0.080 0.000 2.333 251 M HA 0.114 4.594 4.480 -0.000 0.000 0.257 251 M C 1.560 177.799 176.300 -0.101 0.000 1.078 251 M CA 0.403 55.660 55.300 -0.072 0.000 1.005 251 M CB 0.263 32.834 32.600 -0.048 0.000 1.444 251 M HN -0.166 nan 8.290 nan 0.000 0.496 252 V N 0.611 120.432 119.914 -0.155 0.000 2.346 252 V HA -0.189 3.931 4.120 -0.000 0.000 0.244 252 V C 1.877 177.924 176.094 -0.078 0.000 1.037 252 V CA 1.678 63.879 62.300 -0.165 0.000 1.029 252 V CB -0.384 31.281 31.823 -0.263 0.000 0.663 252 V HN 0.309 nan 8.190 nan 0.000 0.454 253 D N 0.763 121.123 120.400 -0.067 0.000 2.123 253 D HA -0.196 4.444 4.640 -0.000 0.000 0.196 253 D C 2.222 178.485 176.300 -0.061 0.000 0.992 253 D CA 1.570 55.540 54.000 -0.050 0.000 0.833 253 D CB -0.318 40.459 40.800 -0.039 0.000 0.954 253 D HN 0.574 nan 8.370 nan 0.000 0.455 254 R N 0.853 121.317 120.500 -0.059 0.000 2.328 254 R HA 0.013 4.353 4.340 -0.000 0.000 0.207 254 R C 2.055 178.304 176.300 -0.085 0.000 1.056 254 R CA 0.446 56.511 56.100 -0.058 0.000 1.016 254 R CB -0.628 29.648 30.300 -0.039 0.000 0.872 254 R HN 0.184 nan 8.270 nan 0.000 0.471 255 L N 1.672 122.825 121.223 -0.116 0.000 2.187 255 L HA -0.176 4.164 4.340 -0.000 0.000 0.213 255 L C 2.419 179.048 176.870 -0.402 0.000 1.100 255 L CA 1.818 56.538 54.840 -0.201 0.000 0.765 255 L CB -0.516 41.432 42.059 -0.185 0.000 0.904 255 L HN 0.408 nan 8.230 nan 0.000 0.437 256 K N 0.164 120.386 120.400 -0.297 0.000 2.211 256 K HA -0.203 4.116 4.320 -0.000 0.000 0.204 256 K C 1.587 178.128 176.600 -0.100 0.000 1.047 256 K CA 1.464 57.610 56.287 -0.235 0.000 0.935 256 K CB -0.227 32.217 32.500 -0.093 0.000 0.728 256 K HN 0.353 nan 8.250 nan 0.000 0.452 257 E N 1.029 121.182 120.200 -0.078 0.000 2.072 257 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 257 E C 1.511 178.114 176.600 0.004 0.000 0.985 257 E CA 1.255 57.638 56.400 -0.029 0.000 0.801 257 E CB -0.041 29.639 29.700 -0.033 0.000 0.750 257 E HN 0.430 nan 8.360 nan 0.000 0.452 258 D N 0.081 120.482 120.400 0.002 0.000 2.144 258 D HA -0.131 4.509 4.640 -0.000 0.000 0.199 258 D C 1.771 178.184 176.300 0.188 0.000 0.984 258 D CA 1.089 55.136 54.000 0.079 0.000 0.834 258 D CB -0.386 40.479 40.800 0.108 0.000 0.955 258 D HN 0.437 nan 8.370 nan 0.000 0.465 259 H N 0.613 119.704 119.070 0.036 0.000 2.357 259 H HA -0.029 4.527 4.556 -0.000 0.000 0.301 259 H C 1.942 177.294 175.328 0.039 0.000 1.082 259 H CA 0.739 56.810 56.048 0.038 0.000 1.342 259 H CB 0.283 30.069 29.762 0.039 0.000 1.389 259 H HN 0.223 nan 8.280 nan 0.000 0.511 260 E N 0.599 120.895 120.200 0.161 0.000 2.072 260 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 260 E C 2.000 178.669 176.600 0.114 0.000 0.985 260 E CA 0.678 57.141 56.400 0.105 0.000 0.801 260 E CB 0.109 29.838 29.700 0.049 0.000 0.750 260 E HN 0.388 nan 8.360 nan 0.000 0.452 261 N N 0.507 119.264 118.700 0.095 0.000 2.188 261 N HA -0.102 4.638 4.740 -0.000 0.000 0.184 261 N C 1.613 177.206 175.510 0.140 0.000 1.018 261 N CA 1.194 54.311 53.050 0.112 0.000 0.858 261 N CB -0.223 38.297 38.487 0.054 0.000 0.989 261 N HN 0.132 nan 8.380 nan 0.000 0.426 262 A N 1.189 124.072 122.820 0.104 0.000 1.898 262 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 262 A C 2.264 179.878 177.584 0.050 0.000 1.181 262 A CA 1.237 53.312 52.037 0.065 0.000 0.620 262 A CB -0.450 18.579 19.000 0.049 0.000 0.819 262 A HN 0.255 nan 8.150 nan 0.000 0.442 263 R N -1.607 118.937 120.500 0.075 0.000 2.073 263 R HA -0.164 4.175 4.340 -0.000 0.000 0.234 263 R C 1.961 178.304 176.300 0.073 0.000 1.134 263 R CA 1.924 58.058 56.100 0.057 0.000 0.952 263 R CB -0.496 29.848 30.300 0.073 0.000 0.850 263 R HN 0.463 nan 8.270 nan 0.000 0.433 264 F N 1.201 121.144 119.950 -0.013 0.000 2.134 264 F HA -0.202 4.325 4.527 -0.000 0.000 0.299 264 F C 1.891 177.671 175.800 -0.032 0.000 1.097 264 F CA 1.414 59.404 58.000 -0.016 0.000 1.264 264 F CB -0.480 38.515 39.000 -0.007 0.000 1.001 264 F HN 0.127 nan 8.300 nan 0.000 0.479 265 L N 0.935 122.144 121.223 -0.024 0.000 2.012 265 L HA -0.087 4.253 4.340 -0.000 0.000 0.210 265 L C 2.434 179.159 176.870 -0.243 0.000 1.073 265 L CA 2.267 57.017 54.840 -0.151 0.000 0.748 265 L CB -1.501 40.533 42.059 -0.043 0.000 0.891 265 L HN 0.163 nan 8.230 nan 0.000 0.431 266 A N -0.522 122.199 122.820 -0.165 0.000 1.877 266 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 266 A C 2.272 179.747 177.584 -0.180 0.000 1.186 266 A CA 1.975 53.913 52.037 -0.165 0.000 0.620 266 A CB -0.971 17.969 19.000 -0.101 0.000 0.822 266 A HN 0.511 nan 8.150 nan 0.000 0.443 267 L N -0.692 120.424 121.223 -0.178 0.000 2.042 267 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 267 L C 2.526 179.253 176.870 -0.238 0.000 1.076 267 L CA 1.451 56.186 54.840 -0.175 0.000 0.749 267 L CB -0.393 41.580 42.059 -0.143 0.000 0.893 267 L HN 0.205 nan 8.230 nan 0.000 0.432 268 K N 0.068 120.242 120.400 -0.378 0.000 2.103 268 K HA -0.037 4.283 4.320 -0.000 0.000 0.204 268 K C 2.099 178.553 176.600 -0.244 0.000 1.052 268 K CA 1.111 57.179 56.287 -0.365 0.000 0.945 268 K CB -0.445 31.712 32.500 -0.571 0.000 0.722 268 K HN 0.295 nan 8.250 nan 0.000 0.443 269 L N 0.773 121.841 121.223 -0.258 0.000 2.093 269 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 269 L C 2.464 179.265 176.870 -0.116 0.000 1.085 269 L CA 1.108 55.826 54.840 -0.204 0.000 0.755 269 L CB -0.324 41.513 42.059 -0.370 0.000 0.904 269 L HN 0.080 nan 8.230 nan 0.000 0.435 270 K N 0.645 120.961 120.400 -0.140 0.000 2.057 270 K HA -0.231 4.089 4.320 -0.000 0.000 0.207 270 K C 1.976 178.489 176.600 -0.145 0.000 1.049 270 K CA 1.530 57.746 56.287 -0.118 0.000 0.931 270 K CB -0.134 32.306 32.500 -0.100 0.000 0.714 270 K HN 0.199 nan 8.250 nan 0.000 0.440 271 E N -0.007 120.105 120.200 -0.147 0.000 2.118 271 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 271 E C 1.880 178.371 176.600 -0.181 0.000 0.992 271 E CA 1.455 57.773 56.400 -0.138 0.000 0.804 271 E CB -0.095 29.531 29.700 -0.123 0.000 0.741 271 E HN 0.398 nan 8.360 nan 0.000 0.458 272 I N -0.881 119.552 120.570 -0.230 0.000 2.394 272 I HA -0.130 4.040 4.170 -0.000 0.000 0.251 272 I C 1.746 177.377 176.117 -0.810 0.000 1.136 272 I CA 1.206 62.282 61.300 -0.373 0.000 1.425 272 I CB 0.073 37.915 38.000 -0.263 0.000 1.079 272 I HN 0.429 nan 8.210 nan 0.000 0.425 273 G N -1.229 107.136 108.800 -0.725 0.000 2.273 273 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.162 273 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.162 273 G C 0.002 174.560 174.900 -0.570 0.000 1.006 273 G CA -0.708 43.947 45.100 -0.743 0.000 0.704 273 G HN 0.121 nan 8.290 nan 0.000 0.487 274 Y N 1.459 121.477 120.300 -0.470 0.000 2.357 274 Y HA 0.489 5.039 4.550 -0.000 0.000 0.340 274 Y C 1.369 177.211 175.900 -0.097 0.000 1.260 274 Y CA 0.800 58.810 58.100 -0.150 0.000 1.425 274 Y CB 1.226 39.586 38.460 -0.167 0.000 1.326 274 Y HN 0.088 nan 8.280 nan 0.000 0.580 275 S N 3.104 118.892 115.700 0.147 0.000 3.036 275 S HA 0.473 4.943 4.470 -0.000 0.000 0.301 275 S C -0.909 173.701 174.600 0.017 0.000 1.205 275 S CA -0.635 57.597 58.200 0.053 0.000 0.999 275 S CB -1.516 61.709 63.200 0.041 0.000 1.337 275 S HN 0.507 nan 8.310 nan 0.000 0.515 276 V N 2.359 122.266 119.914 -0.013 0.000 3.040 276 V HA 0.716 4.835 4.120 -0.000 0.000 0.312 276 V C -0.873 175.194 176.094 -0.045 0.000 1.115 276 V CA -1.216 61.057 62.300 -0.046 0.000 0.998 276 V CB 2.225 33.995 31.823 -0.089 0.000 1.042 276 V HN 0.569 nan 8.190 nan 0.000 0.433 277 N N 2.660 121.333 118.700 -0.045 0.000 2.696 277 N HA 0.404 5.144 4.740 -0.000 0.000 0.246 277 N C -2.389 173.096 175.510 -0.043 0.000 1.057 277 N CA -1.451 51.576 53.050 -0.039 0.000 0.867 277 N CB 1.762 40.231 38.487 -0.030 0.000 1.141 277 N HN 0.452 nan 8.380 nan 0.000 0.517 278 P HA -0.191 nan 4.420 nan 0.000 0.218 278 P C 1.376 178.656 177.300 -0.032 0.000 1.146 278 P CA 1.184 64.257 63.100 -0.045 0.000 0.813 278 P CB 0.414 32.085 31.700 -0.049 0.000 0.778 279 E N -0.488 119.696 120.200 -0.028 0.000 2.338 279 E HA -0.178 4.172 4.350 -0.000 0.000 0.197 279 E C 0.582 177.168 176.600 -0.023 0.000 1.007 279 E CA 1.225 57.612 56.400 -0.022 0.000 0.849 279 E CB -0.826 28.863 29.700 -0.019 0.000 0.774 279 E HN 0.266 nan 8.360 nan 0.000 0.506 280 D N 0.836 121.220 120.400 -0.027 0.000 2.350 280 D HA 0.067 4.707 4.640 -0.000 0.000 0.213 280 D C 0.031 176.311 176.300 -0.033 0.000 1.031 280 D CA 0.122 54.106 54.000 -0.027 0.000 0.861 280 D CB 0.687 41.472 40.800 -0.025 0.000 0.926 280 D HN -0.005 nan 8.370 nan 0.000 0.520 281 V N 2.172 122.064 119.914 -0.036 0.000 2.339 281 V HA 0.143 4.263 4.120 -0.000 0.000 0.261 281 V C 1.164 177.224 176.094 -0.056 0.000 1.058 281 V CA -0.002 62.270 62.300 -0.046 0.000 0.897 281 V CB 1.282 33.080 31.823 -0.041 0.000 1.052 281 V HN -0.069 nan 8.190 nan 0.000 0.480 282 K N 2.092 122.439 120.400 -0.089 0.000 2.450 282 K HA 0.179 4.499 4.320 -0.000 0.000 0.206 282 K C 0.983 177.400 176.600 -0.304 0.000 1.148 282 K CA 0.496 56.712 56.287 -0.118 0.000 1.014 282 K CB 1.494 33.953 32.500 -0.070 0.000 0.966 282 K HN 0.790 nan 8.250 nan 0.000 0.566 283 T N -0.550 113.783 114.554 -0.368 0.000 2.511 283 T HA 0.089 4.439 4.350 -0.000 0.000 0.209 283 T C 0.604 175.079 174.700 -0.374 0.000 0.805 283 T CA -0.386 61.240 62.100 -0.789 0.000 1.241 283 T CB 0.024 68.636 68.868 -0.426 0.000 1.785 283 T HN -0.033 nan 8.240 nan 0.000 0.492 284 N N 0.646 119.294 118.700 -0.086 0.000 2.327 284 N HA 0.223 4.962 4.740 -0.000 0.000 0.231 284 N C -0.322 175.216 175.510 0.047 0.000 1.130 284 N CA -0.322 52.782 53.050 0.089 0.000 0.845 284 N CB -0.369 38.240 38.487 0.204 0.000 1.073 284 N HN 0.608 nan 8.380 nan 0.000 0.496 285 M N 0.136 119.736 119.600 -0.000 0.000 2.518 285 M HA 0.455 4.935 4.480 -0.000 0.000 0.300 285 M C -1.346 174.944 176.300 -0.017 0.000 1.175 285 M CA -0.989 54.313 55.300 0.002 0.000 0.890 285 M CB 3.106 35.706 32.600 0.001 0.000 1.710 285 M HN -0.300 nan 8.290 nan 0.000 0.453 286 V N 3.814 123.717 119.914 -0.019 0.000 2.577 286 V HA 0.475 4.595 4.120 -0.000 0.000 0.303 286 V C -0.617 175.453 176.094 -0.039 0.000 1.042 286 V CA -0.743 61.532 62.300 -0.041 0.000 0.872 286 V CB 2.160 33.941 31.823 -0.070 0.000 0.998 286 V HN 0.640 nan 8.190 nan 0.000 0.423 287 I N 5.550 126.097 120.570 -0.038 0.000 2.331 287 I HA 0.439 4.609 4.170 -0.000 0.000 0.292 287 I C -0.227 175.864 176.117 -0.043 0.000 0.998 287 I CA -0.207 61.075 61.300 -0.030 0.000 1.267 287 I CB 1.457 39.444 38.000 -0.022 0.000 1.386 287 I HN 0.504 nan 8.210 nan 0.000 0.476 288 L N 7.725 128.926 121.223 -0.037 0.000 2.333 288 L HA 0.522 4.862 4.340 -0.000 0.000 0.280 288 L C -0.229 176.630 176.870 -0.018 0.000 1.004 288 L CA -0.572 54.241 54.840 -0.045 0.000 0.820 288 L CB 1.062 43.072 42.059 -0.080 0.000 1.247 288 L HN 0.565 nan 8.230 nan 0.000 0.416 289 R N 1.836 122.328 120.500 -0.014 0.000 2.428 289 R HA 0.339 4.679 4.340 -0.000 0.000 0.294 289 R C 0.494 176.778 176.300 -0.026 0.000 1.000 289 R CA -0.078 56.012 56.100 -0.017 0.000 0.960 289 R CB 1.279 31.573 30.300 -0.011 0.000 1.076 289 R HN 0.714 nan 8.270 nan 0.000 0.475 290 T N -2.580 111.939 114.554 -0.059 0.000 3.163 290 T HA 0.051 4.401 4.350 -0.000 0.000 0.252 290 T C 0.410 175.069 174.700 -0.068 0.000 1.056 290 T CA -0.200 61.833 62.100 -0.111 0.000 0.947 290 T CB -0.036 68.740 68.868 -0.153 0.000 1.016 290 T HN 0.388 nan 8.240 nan 0.000 0.554 291 D N 3.399 123.779 120.400 -0.033 0.000 2.149 291 D HA -0.157 4.483 4.640 -0.000 0.000 0.194 291 D C 1.717 178.005 176.300 -0.020 0.000 1.001 291 D CA 1.513 55.501 54.000 -0.020 0.000 0.849 291 D CB -0.254 40.541 40.800 -0.009 0.000 0.939 291 D HN 0.671 nan 8.370 nan 0.000 0.449 292 N N 0.345 119.037 118.700 -0.013 0.000 2.322 292 N HA 0.018 4.758 4.740 -0.000 0.000 0.216 292 N C -0.418 175.053 175.510 -0.066 0.000 1.144 292 N CA 0.024 53.062 53.050 -0.020 0.000 0.830 292 N CB -0.302 38.197 38.487 0.019 0.000 1.034 292 N HN 0.181 nan 8.380 nan 0.000 0.484 293 L N -0.323 120.856 121.223 -0.073 0.000 2.342 293 L HA 0.419 4.759 4.340 -0.000 0.000 0.271 293 L C 0.829 177.686 176.870 -0.020 0.000 1.008 293 L CA -0.924 53.866 54.840 -0.083 0.000 0.818 293 L CB 1.995 43.957 42.059 -0.162 0.000 1.296 293 L HN -0.125 nan 8.230 nan 0.000 0.427 294 K N 1.143 121.581 120.400 0.062 0.000 2.706 294 K HA 0.219 4.539 4.320 -0.000 0.000 0.217 294 K C -0.516 176.168 176.600 0.140 0.000 1.019 294 K CA 0.101 56.451 56.287 0.105 0.000 1.181 294 K CB 0.172 32.751 32.500 0.132 0.000 0.940 294 K HN 0.322 nan 8.250 nan 0.000 0.491 295 V N 1.078 121.013 119.914 0.035 0.000 3.178 295 V HA 0.173 4.293 4.120 -0.000 0.000 0.302 295 V C -1.556 174.509 176.094 -0.049 0.000 1.262 295 V CA -1.160 61.127 62.300 -0.022 0.000 1.030 295 V CB 2.159 33.856 31.823 -0.210 0.000 1.074 295 V HN 0.413 nan 8.190 nan 0.000 0.438 296 N N 3.628 122.322 118.700 -0.010 0.000 2.405 296 N HA 0.536 5.276 4.740 -0.000 0.000 0.269 296 N C 0.933 176.430 175.510 -0.021 0.000 1.249 296 N CA 0.130 53.175 53.050 -0.007 0.000 0.974 296 N CB 1.017 39.533 38.487 0.048 0.000 1.204 296 N HN 0.835 nan 8.380 nan 0.000 0.565 297 A N -0.585 122.186 122.820 -0.082 0.000 1.908 297 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 297 A C 1.848 179.364 177.584 -0.113 0.000 1.181 297 A CA 1.389 53.359 52.037 -0.112 0.000 0.627 297 A CB -1.250 17.601 19.000 -0.248 0.000 0.818 297 A HN 0.779 nan 8.150 nan 0.000 0.445 298 H N -0.803 118.298 119.070 0.052 0.000 2.353 298 H HA -0.104 4.452 4.556 -0.000 0.000 0.300 298 H C 2.445 177.786 175.328 0.021 0.000 1.090 298 H CA 1.419 57.488 56.048 0.035 0.000 1.327 298 H CB -0.793 28.985 29.762 0.026 0.000 1.383 298 H HN 0.520 nan 8.280 nan 0.000 0.508 299 G N 0.095 108.963 108.800 0.113 0.000 2.422 299 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.218 299 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.218 299 G C 1.563 176.446 174.900 -0.030 0.000 1.140 299 G CA 0.194 45.314 45.100 0.034 0.000 0.775 299 G HN 0.282 nan 8.290 nan 0.000 0.545 300 F N 1.265 121.095 119.950 -0.200 0.000 2.206 300 F HA 0.085 4.612 4.527 -0.000 0.000 0.298 300 F C 2.359 178.083 175.800 -0.127 0.000 1.090 300 F CA 0.146 58.001 58.000 -0.241 0.000 1.323 300 F CB -0.003 38.900 39.000 -0.162 0.000 1.028 300 F HN -0.022 nan 8.300 nan 0.000 0.492 301 I N 0.522 121.048 120.570 -0.074 0.000 2.226 301 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 301 I C 2.431 178.465 176.117 -0.137 0.000 1.100 301 I CA 1.486 62.712 61.300 -0.123 0.000 1.374 301 I CB -1.360 36.633 38.000 -0.012 0.000 1.057 301 I HN 0.301 nan 8.210 nan 0.000 0.413 302 E N 0.815 120.969 120.200 -0.076 0.000 2.077 302 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 302 E C 2.301 178.850 176.600 -0.086 0.000 0.989 302 E CA 1.309 57.677 56.400 -0.053 0.000 0.800 302 E CB 0.099 29.796 29.700 -0.006 0.000 0.746 302 E HN 0.422 nan 8.360 nan 0.000 0.452 303 A N 0.960 123.701 122.820 -0.131 0.000 1.902 303 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 303 A C 2.183 179.651 177.584 -0.193 0.000 1.181 303 A CA 1.004 52.984 52.037 -0.095 0.000 0.623 303 A CB -0.621 18.336 19.000 -0.072 0.000 0.818 303 A HN 0.298 nan 8.150 nan 0.000 0.443 304 L N -1.143 119.849 121.223 -0.385 0.000 2.017 304 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 304 L C 2.818 179.543 176.870 -0.242 0.000 1.073 304 L CA 1.787 56.372 54.840 -0.424 0.000 0.745 304 L CB -0.411 41.310 42.059 -0.564 0.000 0.894 304 L HN 0.454 nan 8.230 nan 0.000 0.432 305 R N 0.185 120.581 120.500 -0.173 0.000 2.091 305 R HA -0.176 4.164 4.340 -0.000 0.000 0.238 305 R C 1.976 178.231 176.300 -0.075 0.000 1.136 305 R CA 1.707 57.746 56.100 -0.102 0.000 0.959 305 R CB -0.137 30.123 30.300 -0.066 0.000 0.856 305 R HN 0.399 nan 8.270 nan 0.000 0.437 306 N N -0.096 118.565 118.700 -0.065 0.000 2.453 306 N HA -0.069 4.671 4.740 -0.000 0.000 0.183 306 N C 0.883 176.369 175.510 -0.040 0.000 1.041 306 N CA 1.023 54.052 53.050 -0.035 0.000 0.900 306 N CB 0.152 38.633 38.487 -0.009 0.000 0.961 306 N HN 0.119 nan 8.380 nan 0.000 0.443 307 S N -1.136 114.521 115.700 -0.072 0.000 2.540 307 S HA 0.299 4.769 4.470 -0.000 0.000 0.218 307 S C 1.177 175.729 174.600 -0.080 0.000 0.977 307 S CA 0.314 58.471 58.200 -0.071 0.000 0.918 307 S CB 0.730 63.876 63.200 -0.090 0.000 0.806 307 S HN 0.530 nan 8.310 nan 0.000 0.496 308 G N 0.831 109.582 108.800 -0.081 0.000 2.144 308 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.218 308 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.218 308 G C -0.159 174.691 174.900 -0.083 0.000 0.988 308 G CA -0.160 44.900 45.100 -0.066 0.000 0.659 308 G HN 0.387 nan 8.290 nan 0.000 0.522 309 V N 1.562 121.398 119.914 -0.131 0.000 2.487 309 V HA 0.662 4.782 4.120 -0.000 0.000 0.298 309 V C 0.369 176.392 176.094 -0.119 0.000 1.028 309 V CA -0.828 61.387 62.300 -0.141 0.000 0.860 309 V CB 1.814 33.474 31.823 -0.272 0.000 0.991 309 V HN 0.309 nan 8.190 nan 0.000 0.427 310 L N 4.455 125.645 121.223 -0.055 0.000 2.307 310 L HA 0.964 5.304 4.340 -0.000 0.000 0.284 310 L C 0.170 177.036 176.870 -0.005 0.000 1.023 310 L CA -0.264 54.557 54.840 -0.031 0.000 0.810 310 L CB 1.603 43.660 42.059 -0.002 0.000 1.231 310 L HN 0.796 nan 8.230 nan 0.000 0.423 311 A N 2.846 125.661 122.820 -0.009 0.000 2.599 311 A HA 0.737 5.057 4.320 -0.000 0.000 0.290 311 A C -1.609 175.986 177.584 0.019 0.000 1.101 311 A CA -0.802 51.247 52.037 0.020 0.000 0.674 311 A CB 1.740 20.762 19.000 0.037 0.000 1.277 311 A HN 0.608 nan 8.150 nan 0.000 0.419 312 N N 0.107 118.825 118.700 0.029 0.000 2.361 312 N HA 0.667 5.407 4.740 -0.000 0.000 0.302 312 N C -0.376 175.151 175.510 0.029 0.000 1.074 312 N CA 0.020 53.090 53.050 0.034 0.000 0.850 312 N CB 1.952 40.459 38.487 0.033 0.000 1.228 312 N HN 0.959 nan 8.380 nan 0.000 0.491 313 A N 0.529 123.366 122.820 0.028 0.000 2.331 313 A HA 0.422 4.741 4.320 -0.000 0.000 0.283 313 A C 1.081 178.668 177.584 0.005 0.000 1.142 313 A CA -0.558 51.455 52.037 -0.040 0.000 0.812 313 A CB 0.197 19.075 19.000 -0.203 0.000 1.074 313 A HN 0.552 nan 8.150 nan 0.000 0.497 314 V N 0.043 119.946 119.914 -0.019 0.000 3.605 314 V HA 0.386 4.506 4.120 -0.000 0.000 0.284 314 V C 0.529 176.616 176.094 -0.013 0.000 1.386 314 V CA 0.890 63.195 62.300 0.007 0.000 1.053 314 V CB -1.485 30.335 31.823 -0.006 0.000 0.857 314 V HN 1.344 nan 8.190 nan 0.000 0.436 315 S N -1.166 114.509 115.700 -0.041 0.000 2.703 315 S HA 0.396 4.866 4.470 -0.000 0.000 0.273 315 S C -0.401 174.157 174.600 -0.070 0.000 1.178 315 S CA 0.132 58.321 58.200 -0.018 0.000 0.838 315 S CB 1.184 64.366 63.200 -0.030 0.000 1.178 315 S HN 0.010 nan 8.310 nan 0.000 0.494 316 D N 0.872 121.278 120.400 0.010 0.000 2.363 316 D HA 0.135 4.775 4.640 -0.000 0.000 0.220 316 D C 1.402 177.665 176.300 -0.061 0.000 0.994 316 D CA 1.686 55.688 54.000 0.003 0.000 0.890 316 D CB 0.149 41.016 40.800 0.113 0.000 0.906 316 D HN 0.725 nan 8.370 nan 0.000 0.530 317 T N -3.738 110.781 114.554 -0.058 0.000 3.144 317 T HA 0.288 4.638 4.350 -0.000 0.000 0.290 317 T C 0.268 174.937 174.700 -0.053 0.000 0.966 317 T CA -0.530 61.540 62.100 -0.051 0.000 0.907 317 T CB 0.500 69.352 68.868 -0.026 0.000 1.152 317 T HN -0.134 nan 8.240 nan 0.000 0.532 318 E N 1.481 121.643 120.200 -0.063 0.000 2.293 318 E HA 0.670 5.020 4.350 -0.000 0.000 0.270 318 E C -0.941 175.636 176.600 -0.037 0.000 0.879 318 E CA -1.098 55.277 56.400 -0.041 0.000 0.756 318 E CB 2.808 32.488 29.700 -0.034 0.000 1.208 318 E HN 0.574 nan 8.360 nan 0.000 0.428 319 I N -1.307 119.264 120.570 0.001 0.000 2.689 319 I HA 0.623 4.793 4.170 -0.000 0.000 0.299 319 I C -0.797 175.333 176.117 0.022 0.000 1.059 319 I CA -1.060 60.255 61.300 0.026 0.000 1.055 319 I CB 2.189 40.251 38.000 0.102 0.000 1.243 319 I HN 0.342 nan 8.210 nan 0.000 0.425 320 R N 5.606 126.119 120.500 0.021 0.000 2.393 320 R HA 0.714 5.053 4.340 -0.000 0.000 0.310 320 R C -1.755 174.564 176.300 0.032 0.000 0.968 320 R CA -0.691 55.418 56.100 0.015 0.000 0.867 320 R CB 1.467 31.770 30.300 0.004 0.000 1.124 320 R HN 0.798 nan 8.270 nan 0.000 0.450 321 L N 4.776 126.015 121.223 0.026 0.000 2.333 321 L HA 0.541 4.881 4.340 -0.000 0.000 0.280 321 L C -0.915 175.982 176.870 0.043 0.000 1.004 321 L CA -1.124 53.742 54.840 0.044 0.000 0.820 321 L CB 2.069 44.144 42.059 0.026 0.000 1.247 321 L HN 0.350 nan 8.230 nan 0.000 0.416 322 V N 0.941 120.900 119.914 0.074 0.000 2.588 322 V HA 0.508 4.628 4.120 -0.000 0.000 0.304 322 V C 0.225 176.397 176.094 0.130 0.000 1.042 322 V CA -0.616 61.743 62.300 0.098 0.000 0.877 322 V CB 2.087 33.976 31.823 0.111 0.000 0.996 322 V HN 0.869 nan 8.190 nan 0.000 0.425 323 T N 1.260 115.872 114.554 0.097 0.000 2.934 323 T HA 0.838 5.188 4.350 -0.000 0.000 0.283 323 T C -0.534 174.220 174.700 0.090 0.000 1.005 323 T CA -0.482 61.623 62.100 0.008 0.000 1.041 323 T CB 1.666 70.544 68.868 0.016 0.000 1.042 323 T HN 1.036 nan 8.240 nan 0.000 0.505 324 H N -0.766 118.337 119.070 0.055 0.000 2.887 324 H HA 0.359 4.915 4.556 -0.000 0.000 0.290 324 H C 0.534 175.881 175.328 0.032 0.000 1.429 324 H CA -0.904 55.171 56.048 0.045 0.000 1.137 324 H CB 1.004 30.790 29.762 0.040 0.000 1.824 324 H HN 0.633 nan 8.280 nan 0.000 0.520 325 K N -0.341 120.175 120.400 0.193 0.000 2.160 325 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 325 K C -0.005 176.659 176.600 0.107 0.000 1.047 325 K CA 2.000 58.352 56.287 0.108 0.000 0.930 325 K CB -0.153 32.407 32.500 0.099 0.000 0.720 325 K HN 0.428 nan 8.250 nan 0.000 0.450 326 D N 1.092 121.675 120.400 0.304 0.000 2.325 326 D HA 0.008 4.648 4.640 -0.000 0.000 0.234 326 D C -0.349 175.954 176.300 0.004 0.000 1.122 326 D CA 0.283 54.407 54.000 0.206 0.000 0.850 326 D CB 0.567 41.542 40.800 0.293 0.000 0.921 326 D HN 0.090 nan 8.370 nan 0.000 0.513 327 V N -0.827 118.937 119.914 -0.251 0.000 2.439 327 V HA 0.414 4.534 4.120 -0.000 0.000 0.277 327 V C 0.262 176.276 176.094 -0.135 0.000 1.008 327 V CA -1.041 61.118 62.300 -0.235 0.000 0.846 327 V CB 1.034 32.614 31.823 -0.405 0.000 1.031 327 V HN -0.010 nan 8.190 nan 0.000 0.441 328 S N 3.710 119.373 115.700 -0.061 0.000 2.634 328 S HA 0.492 4.962 4.470 -0.000 0.000 0.261 328 S C 1.070 175.654 174.600 -0.027 0.000 1.271 328 S CA 0.062 58.238 58.200 -0.039 0.000 0.985 328 S CB 1.675 64.861 63.200 -0.023 0.000 0.968 328 S HN 0.850 nan 8.310 nan 0.000 0.568 329 R N 1.287 121.763 120.500 -0.040 0.000 2.091 329 R HA -0.070 4.270 4.340 -0.000 0.000 0.238 329 R C 1.699 177.990 176.300 -0.016 0.000 1.136 329 R CA 1.993 58.061 56.100 -0.054 0.000 0.959 329 R CB -1.452 28.771 30.300 -0.128 0.000 0.856 329 R HN 0.759 nan 8.270 nan 0.000 0.437 330 N N 0.861 119.553 118.700 -0.015 0.000 2.149 330 N HA -0.144 4.596 4.740 -0.000 0.000 0.188 330 N C 1.007 176.534 175.510 0.030 0.000 1.019 330 N CA 1.699 54.753 53.050 0.007 0.000 0.857 330 N CB -0.352 38.136 38.487 0.001 0.000 0.997 330 N HN 0.331 nan 8.380 nan 0.000 0.426 331 D N 0.215 120.628 120.400 0.022 0.000 2.144 331 D HA -0.060 4.580 4.640 -0.000 0.000 0.200 331 D C 1.909 178.247 176.300 0.063 0.000 0.978 331 D CA 0.450 54.468 54.000 0.030 0.000 0.833 331 D CB -0.025 40.779 40.800 0.006 0.000 0.961 331 D HN 0.192 nan 8.370 nan 0.000 0.470 332 I N 1.462 122.081 120.570 0.081 0.000 2.252 332 I HA -0.173 3.997 4.170 -0.000 0.000 0.245 332 I C 2.181 178.415 176.117 0.194 0.000 1.102 332 I CA 1.047 62.435 61.300 0.147 0.000 1.385 332 I CB -0.948 37.169 38.000 0.195 0.000 1.064 332 I HN 0.063 nan 8.210 nan 0.000 0.414 333 E N 0.450 120.759 120.200 0.183 0.000 2.077 333 E HA -0.248 4.102 4.350 -0.000 0.000 0.193 333 E C 2.114 178.798 176.600 0.139 0.000 0.989 333 E CA 1.158 57.675 56.400 0.193 0.000 0.800 333 E CB -0.098 29.686 29.700 0.140 0.000 0.746 333 E HN 0.477 nan 8.360 nan 0.000 0.452 334 E N 0.370 120.630 120.200 0.100 0.000 2.106 334 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 334 E C 2.043 178.692 176.600 0.081 0.000 0.984 334 E CA 0.810 57.254 56.400 0.074 0.000 0.806 334 E CB -0.015 29.713 29.700 0.046 0.000 0.750 334 E HN 0.214 nan 8.360 nan 0.000 0.458 335 A N 1.059 123.941 122.820 0.103 0.000 1.902 335 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 335 A C 2.177 179.914 177.584 0.255 0.000 1.181 335 A CA 1.011 53.118 52.037 0.118 0.000 0.623 335 A CB -0.659 18.452 19.000 0.186 0.000 0.818 335 A HN 0.278 nan 8.150 nan 0.000 0.443 336 L N -0.134 121.257 121.223 0.280 0.000 2.079 336 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 336 L C 2.260 179.273 176.870 0.239 0.000 1.081 336 L CA 1.146 56.158 54.840 0.286 0.000 0.752 336 L CB -0.598 41.547 42.059 0.142 0.000 0.896 336 L HN 0.395 nan 8.230 nan 0.000 0.433 337 N N 0.179 118.976 118.700 0.162 0.000 2.166 337 N HA -0.128 4.611 4.740 -0.000 0.000 0.186 337 N C 1.879 177.466 175.510 0.128 0.000 1.019 337 N CA 1.342 54.469 53.050 0.128 0.000 0.856 337 N CB -0.110 38.431 38.487 0.089 0.000 0.993 337 N HN 0.361 nan 8.380 nan 0.000 0.426 338 I N -0.193 120.429 120.570 0.086 0.000 2.286 338 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 338 I C 1.660 177.824 176.117 0.078 0.000 1.104 338 I CA 0.735 62.044 61.300 0.014 0.000 1.397 338 I CB -0.224 37.700 38.000 -0.126 0.000 1.072 338 I HN -0.079 nan 8.210 nan 0.000 0.417 339 F N 1.225 121.266 119.950 0.151 0.000 2.161 339 F HA -0.235 4.291 4.527 -0.000 0.000 0.300 339 F C 2.566 178.631 175.800 0.443 0.000 1.089 339 F CA 1.710 59.880 58.000 0.283 0.000 1.282 339 F CB -0.469 38.614 39.000 0.139 0.000 1.010 339 F HN 0.104 nan 8.300 nan 0.000 0.485 340 E N 0.275 120.748 120.200 0.455 0.000 2.077 340 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 340 E C 2.186 178.973 176.600 0.313 0.000 0.989 340 E CA 1.267 57.869 56.400 0.336 0.000 0.800 340 E CB 0.016 29.837 29.700 0.201 0.000 0.746 340 E HN 0.307 nan 8.360 nan 0.000 0.452 341 K N 0.144 120.691 120.400 0.244 0.000 2.057 341 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 341 K C 2.258 178.996 176.600 0.230 0.000 1.049 341 K CA 1.083 57.480 56.287 0.183 0.000 0.931 341 K CB -0.129 32.442 32.500 0.119 0.000 0.714 341 K HN 0.244 nan 8.250 nan 0.000 0.440 342 L N -0.119 121.310 121.223 0.342 0.000 2.201 342 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 342 L C 2.312 179.519 176.870 0.561 0.000 1.105 342 L CA 0.708 55.843 54.840 0.493 0.000 0.775 342 L CB -0.348 42.074 42.059 0.606 0.000 0.913 342 L HN 0.090 nan 8.230 nan 0.000 0.440 343 F N 0.967 121.126 119.950 0.348 0.000 2.186 343 F HA -0.139 4.388 4.527 -0.000 0.000 0.299 343 F C 2.639 178.451 175.800 0.019 0.000 1.090 343 F CA 1.319 59.353 58.000 0.058 0.000 1.307 343 F CB -0.117 38.751 39.000 -0.219 0.000 1.019 343 F HN -0.124 nan 8.300 nan 0.000 0.489 344 R N 0.051 120.609 120.500 0.097 0.000 2.115 344 R HA -0.144 4.196 4.340 -0.000 0.000 0.230 344 R C 2.285 178.502 176.300 -0.139 0.000 1.111 344 R CA 1.390 57.468 56.100 -0.036 0.000 0.976 344 R CB -0.331 29.991 30.300 0.037 0.000 0.870 344 R HN 0.265 nan 8.270 nan 0.000 0.445 345 K N -0.058 120.261 120.400 -0.135 0.000 2.116 345 K HA -0.060 4.260 4.320 -0.000 0.000 0.203 345 K C 0.877 177.148 176.600 -0.547 0.000 1.052 345 K CA 1.168 57.234 56.287 -0.368 0.000 0.952 345 K CB 0.209 32.410 32.500 -0.498 0.000 0.729 345 K HN 0.048 nan 8.250 nan 0.000 0.446 346 F N 0.509 120.419 119.950 -0.067 0.000 2.704 346 F HA 0.149 4.676 4.527 -0.000 0.000 0.304 346 F C 1.072 176.726 175.800 -0.243 0.000 1.094 346 F CA -0.509 57.435 58.000 -0.092 0.000 1.275 346 F CB 0.370 39.382 39.000 0.021 0.000 1.073 346 F HN -0.074 nan 8.300 nan 0.000 0.586 347 S N 0.000 115.499 115.700 -0.335 0.000 2.498 347 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 347 S CA 0.000 57.842 58.200 -0.597 0.000 1.107 347 S CB 0.000 62.333 63.200 -1.446 0.000 0.593 347 S HN 0.000 nan 8.310 nan 0.000 0.517