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 3eq2_1_A DATA FIRST_RESID 4 DATA SEQUENCE VSATLLIIDD DEVVRESLAA YLEDSNFKVL QALNGLQGLQ IFESEQPDLV DATA SEQUENCE ICDLRXPQID GLELIRRIRQ TASETPIIVL XXXGVXSDAV EALRLGAADY DATA SEQUENCE LIKPLEDLAV LEHSVRRALD RAYLRVENQR YRDKLEAANR ELQASLNLLQ DATA SEQUENCE EDQNAGRQVQ XNXLPVTPWS IEGLEFSHRI IXXXXXSGDF VDYFRVDERR DATA SEQUENCE VAFYLADVSG HGASSAFVTV LLKFXTTRLL YESRRNGTLP EFKPSEVLAH DATA SEQUENCE INRGLINTKL GKHVTXLGGV IDLEKNSLTY SIGGHLPLPV LFVEGQAGYL DATA SEQUENCE EGRXXPVGLF DDAXXDDRVX ELPPSFSLSL FSDGILDXXX XXTLKEKEAS DATA SEQUENCE LPEQVAAAGX XLDGLRQVFG LANLAEXXDD IALLVLS 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.015 176.094 -0.131 0.000 1.182 4 V CA 0.000 62.243 62.300 -0.095 0.000 1.235 4 V CB 0.000 31.780 31.823 -0.071 0.000 1.184 5 S N 2.118 117.722 115.700 -0.159 0.000 2.685 5 S HA 0.908 5.379 4.470 0.001 0.000 0.282 5 S C 0.154 174.689 174.600 -0.109 0.000 1.159 5 S CA 0.192 58.265 58.200 -0.212 0.000 0.833 5 S CB 2.055 64.980 63.200 -0.458 0.000 1.151 5 S HN 1.883 nan 8.310 nan 0.000 0.485 6 A N 1.938 124.736 122.820 -0.036 0.000 2.584 6 A HA 0.381 4.701 4.320 0.001 0.000 0.239 6 A C 0.584 178.295 177.584 0.211 0.000 1.043 6 A CA 0.860 52.967 52.037 0.117 0.000 0.756 6 A CB -0.677 18.448 19.000 0.208 0.000 0.963 6 A HN 0.775 nan 8.150 nan 0.000 0.511 7 T N 2.873 117.505 114.554 0.129 0.000 2.889 7 T HA 0.577 4.927 4.350 0.001 0.000 0.291 7 T C -0.049 174.724 174.700 0.121 0.000 0.995 7 T CA -0.360 61.812 62.100 0.120 0.000 1.092 7 T CB -0.239 68.662 68.868 0.054 0.000 0.954 7 T HN 0.462 nan 8.240 nan 0.000 0.506 8 L N 3.423 124.715 121.223 0.114 0.000 2.256 8 L HA 0.798 5.138 4.340 0.001 0.000 0.261 8 L C -1.094 175.818 176.870 0.070 0.000 1.022 8 L CA -1.435 53.448 54.840 0.072 0.000 0.828 8 L CB 1.755 43.826 42.059 0.020 0.000 1.374 8 L HN 0.486 nan 8.230 nan 0.000 0.436 9 L N 1.724 122.989 121.223 0.070 0.000 2.491 9 L HA 0.552 4.893 4.340 0.001 0.000 0.267 9 L C -1.258 175.648 176.870 0.059 0.000 0.971 9 L CA 0.011 54.898 54.840 0.079 0.000 0.857 9 L CB 1.502 43.639 42.059 0.131 0.000 1.226 9 L HN 0.479 nan 8.230 nan 0.000 0.408 10 I N 5.811 126.409 120.570 0.048 0.000 2.392 10 I HA 0.531 4.702 4.170 0.001 0.000 0.295 10 I C -0.873 175.264 176.117 0.034 0.000 0.985 10 I CA -0.545 60.776 61.300 0.035 0.000 1.221 10 I CB 1.015 39.034 38.000 0.032 0.000 1.366 10 I HN 0.672 nan 8.210 nan 0.000 0.467 11 I N 6.996 127.581 120.570 0.025 0.000 2.623 11 I HA 0.346 4.516 4.170 0.001 0.000 0.275 11 I C -1.207 174.919 176.117 0.014 0.000 1.108 11 I CA -0.354 60.959 61.300 0.021 0.000 1.120 11 I CB 0.835 38.845 38.000 0.017 0.000 1.249 11 I HN 0.442 nan 8.210 nan 0.000 0.500 12 D N 2.938 123.347 120.400 0.015 0.000 2.619 12 D HA 0.143 4.783 4.640 0.001 0.000 0.241 12 D C 0.492 176.799 176.300 0.011 0.000 1.087 12 D CA -0.260 53.747 54.000 0.012 0.000 0.851 12 D CB 2.838 43.645 40.800 0.012 0.000 1.474 12 D HN 0.341 nan 8.370 nan 0.000 0.478 13 D N 1.065 121.470 120.400 0.008 0.000 2.097 13 D HA -0.140 4.501 4.640 0.001 0.000 0.195 13 D C -0.436 175.869 176.300 0.008 0.000 0.989 13 D CA 0.862 54.867 54.000 0.008 0.000 0.827 13 D CB 0.102 40.905 40.800 0.005 0.000 0.966 13 D HN 0.360 nan 8.370 nan 0.000 0.456 14 D N 0.949 121.354 120.400 0.007 0.000 2.389 14 D HA -0.058 4.583 4.640 0.001 0.000 0.263 14 D C 1.037 177.342 176.300 0.010 0.000 1.255 14 D CA 0.180 54.184 54.000 0.007 0.000 0.914 14 D CB 0.906 41.710 40.800 0.006 0.000 1.116 14 D HN 0.392 nan 8.370 nan 0.000 0.502 15 E N 2.105 122.311 120.200 0.010 0.000 2.204 15 E HA -0.128 4.222 4.350 0.001 0.000 0.194 15 E C 1.367 177.975 176.600 0.012 0.000 0.989 15 E CA 0.551 56.958 56.400 0.012 0.000 0.824 15 E CB 0.376 30.083 29.700 0.011 0.000 0.756 15 E HN 0.245 nan 8.360 nan 0.000 0.477 16 V N 0.215 120.135 119.914 0.010 0.000 2.323 16 V HA -0.198 3.923 4.120 0.001 0.000 0.244 16 V C 2.341 178.441 176.094 0.010 0.000 1.041 16 V CA 1.268 63.573 62.300 0.009 0.000 1.025 16 V CB -0.138 31.689 31.823 0.006 0.000 0.656 16 V HN 0.193 nan 8.190 nan 0.000 0.451 17 V N 0.075 119.994 119.914 0.007 0.000 2.307 17 V HA -0.230 3.891 4.120 0.001 0.000 0.245 17 V C 2.537 178.639 176.094 0.012 0.000 1.045 17 V CA 2.246 64.550 62.300 0.006 0.000 1.024 17 V CB -0.796 31.029 31.823 0.003 0.000 0.651 17 V HN 0.465 nan 8.190 nan 0.000 0.449 18 R N -0.185 120.324 120.500 0.015 0.000 2.193 18 R HA -0.216 4.125 4.340 0.001 0.000 0.229 18 R C 2.181 178.497 176.300 0.028 0.000 1.110 18 R CA 1.602 57.715 56.100 0.022 0.000 0.988 18 R CB -0.022 30.291 30.300 0.021 0.000 0.871 18 R HN 0.543 nan 8.270 nan 0.000 0.458 19 E N -0.533 119.682 120.200 0.025 0.000 2.112 19 E HA -0.092 4.258 4.350 0.001 0.000 0.190 19 E C 1.773 178.396 176.600 0.038 0.000 0.979 19 E CA 1.301 57.719 56.400 0.029 0.000 0.814 19 E CB 0.009 29.723 29.700 0.023 0.000 0.762 19 E HN 0.176 nan 8.360 nan 0.000 0.460 20 S N -0.893 114.827 115.700 0.033 0.000 2.357 20 S HA -0.071 4.400 4.470 0.001 0.000 0.221 20 S C 1.732 176.372 174.600 0.066 0.000 1.031 20 S CA 0.777 59.001 58.200 0.039 0.000 0.982 20 S CB -0.198 63.009 63.200 0.011 0.000 0.853 20 S HN 0.186 nan 8.310 nan 0.000 0.458 21 L N 2.017 123.272 121.223 0.053 0.000 2.046 21 L HA 0.082 4.422 4.340 0.001 0.000 0.208 21 L C 2.834 179.775 176.870 0.119 0.000 1.077 21 L CA 1.761 56.650 54.840 0.081 0.000 0.747 21 L CB -1.186 40.900 42.059 0.045 0.000 0.896 21 L HN 0.399 nan 8.230 nan 0.000 0.432 22 A N -0.580 122.291 122.820 0.085 0.000 1.902 22 A HA -0.158 4.163 4.320 0.001 0.000 0.217 22 A C 2.508 180.148 177.584 0.095 0.000 1.181 22 A CA 1.828 53.914 52.037 0.081 0.000 0.623 22 A CB -0.923 18.112 19.000 0.058 0.000 0.818 22 A HN 0.384 nan 8.150 nan 0.000 0.443 23 A N -1.793 121.087 122.820 0.099 0.000 1.930 23 A HA -0.088 4.233 4.320 0.001 0.000 0.217 23 A C 2.152 179.814 177.584 0.129 0.000 1.175 23 A CA 1.634 53.729 52.037 0.097 0.000 0.627 23 A CB -0.740 18.313 19.000 0.088 0.000 0.815 23 A HN 0.688 nan 8.150 nan 0.000 0.443 24 Y N 0.335 120.659 120.300 0.040 0.000 2.200 24 Y HA -0.077 4.474 4.550 0.001 0.000 0.290 24 Y C 1.968 177.917 175.900 0.082 0.000 1.137 24 Y CA 1.667 59.797 58.100 0.049 0.000 1.163 24 Y CB -0.184 38.297 38.460 0.036 0.000 0.988 24 Y HN 0.210 nan 8.280 nan 0.000 0.518 25 L N -0.200 121.113 121.223 0.150 0.000 2.027 25 L HA -0.180 4.161 4.340 0.001 0.000 0.206 25 L C 2.411 179.381 176.870 0.165 0.000 1.074 25 L CA 1.829 56.754 54.840 0.141 0.000 0.745 25 L CB -0.552 41.578 42.059 0.119 0.000 0.898 25 L HN 0.201 nan 8.230 nan 0.000 0.433 26 E N -0.096 120.166 120.200 0.103 0.000 2.338 26 E HA -0.258 4.093 4.350 0.001 0.000 0.197 26 E C 1.472 178.076 176.600 0.006 0.000 1.007 26 E CA 0.780 57.219 56.400 0.066 0.000 0.849 26 E CB 0.150 29.881 29.700 0.051 0.000 0.774 26 E HN 0.309 nan 8.360 nan 0.000 0.506 27 D N -0.652 119.733 120.400 -0.025 0.000 2.277 27 D HA 0.006 4.646 4.640 0.001 0.000 0.208 27 D C 0.876 177.103 176.300 -0.122 0.000 0.962 27 D CA 0.485 54.438 54.000 -0.078 0.000 0.865 27 D CB 0.177 40.915 40.800 -0.103 0.000 0.939 27 D HN -0.043 nan 8.370 nan 0.000 0.510 28 S N 0.287 115.926 115.700 -0.102 0.000 2.622 28 S HA 0.102 4.572 4.470 0.001 0.000 0.236 28 S C 0.229 174.656 174.600 -0.288 0.000 0.956 28 S CA -0.333 57.803 58.200 -0.107 0.000 0.971 28 S CB -0.034 63.219 63.200 0.089 0.000 0.782 28 S HN 0.198 nan 8.310 nan 0.000 0.468 29 N N 0.268 118.835 118.700 -0.221 0.000 2.850 29 N HA -0.155 4.585 4.740 0.001 0.000 0.249 29 N C -1.156 174.137 175.510 -0.361 0.000 1.060 29 N CA 0.705 53.581 53.050 -0.291 0.000 0.825 29 N CB -1.783 36.498 38.487 -0.344 0.000 1.132 29 N HN 0.414 nan 8.380 nan 0.000 0.564 30 F N 1.756 121.679 119.950 -0.045 0.000 2.375 30 F HA 0.275 4.802 4.527 0.001 0.000 0.362 30 F C 1.331 177.121 175.800 -0.016 0.000 1.129 30 F CA -0.593 57.391 58.000 -0.028 0.000 1.154 30 F CB 0.789 39.777 39.000 -0.020 0.000 1.205 30 F HN -0.318 nan 8.300 nan 0.000 0.513 31 K N 2.484 122.959 120.400 0.125 0.000 2.466 31 K HA 0.075 4.396 4.320 0.001 0.000 0.278 31 K C -0.414 176.246 176.600 0.100 0.000 1.048 31 K CA 0.059 56.395 56.287 0.081 0.000 1.088 31 K CB 0.688 33.217 32.500 0.048 0.000 0.884 31 K HN 0.450 nan 8.250 nan 0.000 0.478 32 V N 6.970 126.931 119.914 0.079 0.000 2.398 32 V HA 0.322 4.443 4.120 0.001 0.000 0.286 32 V C -0.602 175.524 176.094 0.053 0.000 1.026 32 V CA -0.771 61.572 62.300 0.071 0.000 0.868 32 V CB 0.931 32.797 31.823 0.070 0.000 0.982 32 V HN 0.545 nan 8.190 nan 0.000 0.443 33 L N 7.213 128.467 121.223 0.052 0.000 2.265 33 L HA 0.544 4.884 4.340 0.001 0.000 0.289 33 L C -0.003 176.895 176.870 0.046 0.000 1.033 33 L CA -0.324 54.543 54.840 0.046 0.000 0.814 33 L CB 1.388 43.477 42.059 0.049 0.000 1.203 33 L HN 0.609 nan 8.230 nan 0.000 0.423 34 Q N 2.753 122.577 119.800 0.039 0.000 2.256 34 Q HA 0.614 4.955 4.340 0.001 0.000 0.254 34 Q C -0.339 175.681 176.000 0.034 0.000 0.916 34 Q CA -0.482 55.343 55.803 0.036 0.000 0.932 34 Q CB 2.260 31.017 28.738 0.031 0.000 1.207 34 Q HN 0.734 nan 8.270 nan 0.000 0.426 35 A N 3.354 126.194 122.820 0.033 0.000 2.360 35 A HA 0.300 4.621 4.320 0.001 0.000 0.309 35 A C 0.182 177.780 177.584 0.024 0.000 1.311 35 A CA -0.447 51.609 52.037 0.031 0.000 0.805 35 A CB 0.338 19.360 19.000 0.036 0.000 1.144 35 A HN 0.751 nan 8.150 nan 0.000 0.486 36 L N 1.166 122.401 121.223 0.021 0.000 2.012 36 L HA -0.096 4.245 4.340 0.001 0.000 0.210 36 L C 0.692 177.571 176.870 0.014 0.000 1.073 36 L CA 1.536 56.386 54.840 0.016 0.000 0.748 36 L CB -0.542 41.526 42.059 0.015 0.000 0.891 36 L HN 0.621 nan 8.230 nan 0.000 0.431 37 N N -1.071 117.637 118.700 0.014 0.000 2.314 37 N HA 0.309 5.050 4.740 0.001 0.000 0.304 37 N C 1.009 176.526 175.510 0.012 0.000 1.073 37 N CA 0.203 53.260 53.050 0.011 0.000 0.822 37 N CB 1.402 39.895 38.487 0.010 0.000 1.280 37 N HN -0.015 nan 8.380 nan 0.000 0.489 38 G N 0.941 109.745 108.800 0.008 0.000 2.469 38 G HA2 -0.238 3.723 3.960 0.001 0.000 0.220 38 G HA3 -0.238 3.723 3.960 0.001 0.000 0.220 38 G C 1.304 176.208 174.900 0.006 0.000 1.136 38 G CA 0.530 45.633 45.100 0.005 0.000 0.759 38 G HN 0.515 nan 8.290 nan 0.000 0.562 39 L N 0.534 121.761 121.223 0.008 0.000 1.976 39 L HA -0.180 4.160 4.340 0.001 0.000 0.209 39 L C 3.399 180.280 176.870 0.019 0.000 1.071 39 L CA 2.326 57.172 54.840 0.010 0.000 0.746 39 L CB -0.499 41.565 42.059 0.009 0.000 0.890 39 L HN 0.573 nan 8.230 nan 0.000 0.432 40 Q N -0.825 118.988 119.800 0.022 0.000 2.181 40 Q HA -0.170 4.171 4.340 0.001 0.000 0.205 40 Q C 1.897 177.923 176.000 0.042 0.000 0.980 40 Q CA 1.638 57.458 55.803 0.029 0.000 0.862 40 Q CB -0.926 27.827 28.738 0.025 0.000 0.905 40 Q HN 0.523 nan 8.270 nan 0.000 0.429 41 G N 1.353 110.178 108.800 0.040 0.000 2.479 41 G HA2 -0.214 3.747 3.960 0.001 0.000 0.220 41 G HA3 -0.214 3.747 3.960 0.001 0.000 0.220 41 G C 1.341 176.289 174.900 0.079 0.000 1.115 41 G CA 0.836 45.970 45.100 0.057 0.000 0.757 41 G HN 0.358 nan 8.290 nan 0.000 0.560 42 L N -0.150 121.106 121.223 0.055 0.000 2.162 42 L HA 0.195 4.535 4.340 0.001 0.000 0.205 42 L C 2.632 179.566 176.870 0.106 0.000 1.086 42 L CA 1.870 56.747 54.840 0.061 0.000 0.778 42 L CB -0.398 41.672 42.059 0.019 0.000 0.928 42 L HN 0.237 nan 8.230 nan 0.000 0.446 43 Q N 0.103 119.949 119.800 0.076 0.000 2.119 43 Q HA -0.146 4.195 4.340 0.001 0.000 0.201 43 Q C 2.071 178.120 176.000 0.082 0.000 0.972 43 Q CA 2.102 57.947 55.803 0.070 0.000 0.847 43 Q CB -0.420 28.344 28.738 0.045 0.000 0.903 43 Q HN 0.647 nan 8.270 nan 0.000 0.433 44 I N -0.353 120.271 120.570 0.089 0.000 2.264 44 I HA -0.247 3.924 4.170 0.001 0.000 0.248 44 I C 1.802 177.975 176.117 0.093 0.000 1.111 44 I CA 1.063 62.409 61.300 0.078 0.000 1.382 44 I CB -0.287 37.760 38.000 0.078 0.000 1.060 44 I HN 0.228 nan 8.210 nan 0.000 0.418 45 F N 1.596 121.552 119.950 0.009 0.000 2.259 45 F HA -0.156 4.372 4.527 0.001 0.000 0.298 45 F C 2.389 178.194 175.800 0.008 0.000 1.088 45 F CA 1.446 59.451 58.000 0.009 0.000 1.358 45 F CB -0.016 38.990 39.000 0.009 0.000 1.040 45 F HN 0.031 nan 8.300 nan 0.000 0.505 46 E N -0.388 119.919 120.200 0.179 0.000 2.047 46 E HA -0.188 4.163 4.350 0.001 0.000 0.191 46 E C 2.378 178.988 176.600 0.017 0.000 0.987 46 E CA 1.573 58.033 56.400 0.101 0.000 0.799 46 E CB -0.258 29.495 29.700 0.089 0.000 0.752 46 E HN 0.445 nan 8.360 nan 0.000 0.449 47 S N 1.079 116.783 115.700 0.006 0.000 2.356 47 S HA -0.148 4.322 4.470 0.001 0.000 0.223 47 S C 0.952 175.519 174.600 -0.055 0.000 1.032 47 S CA 1.026 59.216 58.200 -0.017 0.000 1.005 47 S CB -0.266 62.930 63.200 -0.007 0.000 0.867 47 S HN 0.270 nan 8.310 nan 0.000 0.449 48 E N 0.055 120.196 120.200 -0.098 0.000 2.367 48 E HA 0.552 4.902 4.350 0.001 0.000 0.273 48 E C -1.319 175.081 176.600 -0.334 0.000 0.903 48 E CA -1.025 55.282 56.400 -0.156 0.000 0.764 48 E CB 1.232 30.869 29.700 -0.105 0.000 1.252 48 E HN 0.290 nan 8.360 nan 0.000 0.446 49 Q N 1.986 121.551 119.800 -0.392 0.000 2.431 49 Q HA 0.491 4.831 4.340 0.001 0.000 0.249 49 Q C -2.538 173.211 176.000 -0.419 0.000 1.025 49 Q CA -1.826 53.555 55.803 -0.704 0.000 0.835 49 Q CB 0.215 28.636 28.738 -0.528 0.000 1.207 49 Q HN 0.396 nan 8.270 nan 0.000 0.490 50 P HA 0.168 nan 4.420 nan 0.000 0.272 50 P C -0.218 177.078 177.300 -0.006 0.000 1.240 50 P CA -0.416 62.629 63.100 -0.092 0.000 0.791 50 P CB 0.928 32.640 31.700 0.020 0.000 0.978 51 D N -0.523 119.904 120.400 0.046 0.000 2.224 51 D HA 0.040 4.680 4.640 0.001 0.000 0.205 51 D C 0.440 176.802 176.300 0.102 0.000 0.965 51 D CA 1.238 55.284 54.000 0.076 0.000 0.852 51 D CB -0.039 40.813 40.800 0.087 0.000 0.947 51 D HN 0.089 nan 8.370 nan 0.000 0.494 52 L N -0.515 120.771 121.223 0.105 0.000 2.465 52 L HA 0.426 4.766 4.340 0.001 0.000 0.257 52 L C -1.782 175.153 176.870 0.108 0.000 0.988 52 L CA -0.839 54.055 54.840 0.089 0.000 0.827 52 L CB 2.476 44.546 42.059 0.018 0.000 1.397 52 L HN -0.325 nan 8.230 nan 0.000 0.410 53 V N 5.141 125.107 119.914 0.088 0.000 2.443 53 V HA 0.539 4.659 4.120 0.001 0.000 0.293 53 V C -0.144 175.963 176.094 0.022 0.000 1.021 53 V CA -0.344 61.999 62.300 0.071 0.000 0.848 53 V CB 1.408 33.263 31.823 0.052 0.000 0.998 53 V HN 0.615 nan 8.190 nan 0.000 0.424 54 I N 4.913 125.494 120.570 0.019 0.000 2.460 54 I HA 0.800 4.971 4.170 0.001 0.000 0.298 54 I C -0.056 176.067 176.117 0.010 0.000 0.989 54 I CA -0.458 60.845 61.300 0.006 0.000 1.173 54 I CB 1.756 39.755 38.000 -0.001 0.000 1.338 54 I HN 0.835 nan 8.210 nan 0.000 0.456 55 C N 1.814 121.117 119.300 0.006 0.000 3.284 55 C HA 0.576 5.036 4.460 0.001 0.000 0.338 55 C C -1.405 173.590 174.990 0.008 0.000 1.237 55 C CA -0.852 58.170 59.018 0.006 0.000 1.276 55 C CB 1.472 29.211 27.740 -0.001 0.000 1.601 55 C HN 0.805 nan 8.230 nan 0.000 0.494 56 D N 1.987 122.391 120.400 0.008 0.000 2.381 56 D HA 0.554 5.194 4.640 0.001 0.000 0.235 56 D C -0.016 176.287 176.300 0.004 0.000 1.068 56 D CA -0.373 53.633 54.000 0.009 0.000 0.832 56 D CB 1.245 42.050 40.800 0.009 0.000 1.101 56 D HN 0.874 nan 8.370 nan 0.000 0.515 57 L N 2.489 123.714 121.223 0.003 0.000 2.530 57 L HA 0.461 4.801 4.340 0.001 0.000 0.273 57 L C 0.098 176.966 176.870 -0.002 0.000 1.141 57 L CA 0.315 55.153 54.840 -0.003 0.000 0.905 57 L CB 0.236 42.291 42.059 -0.006 0.000 1.202 57 L HN 0.232 nan 8.230 nan 0.000 0.473 61 Q N 0.066 119.867 119.800 0.000 0.000 2.050 61 Q HA -0.022 4.319 4.340 0.001 0.000 0.202 61 Q C 0.454 176.454 176.000 0.000 0.000 0.980 61 Q CA 0.723 56.527 55.803 0.001 0.000 0.840 61 Q CB 0.020 28.760 28.738 0.003 0.000 0.898 61 Q HN 0.294 nan 8.270 nan 0.000 0.424 62 I N 1.934 122.504 120.570 -0.001 0.000 2.533 62 I HA -0.049 4.121 4.170 0.001 0.000 0.284 62 I C 1.421 177.534 176.117 -0.006 0.000 1.109 62 I CA 0.688 61.986 61.300 -0.002 0.000 1.412 62 I CB -0.051 37.948 38.000 -0.002 0.000 1.396 62 I HN 0.278 nan 8.210 nan 0.000 0.543 63 D N 5.171 125.566 120.400 -0.009 0.000 2.123 63 D HA 0.100 4.740 4.640 0.001 0.000 0.196 63 D C 1.562 177.852 176.300 -0.016 0.000 0.992 63 D CA 1.672 55.665 54.000 -0.012 0.000 0.833 63 D CB -0.202 40.589 40.800 -0.016 0.000 0.954 63 D HN 0.936 nan 8.370 nan 0.000 0.455 64 G N -0.569 108.221 108.800 -0.018 0.000 2.652 64 G HA2 -0.318 3.642 3.960 0.001 0.000 0.278 64 G HA3 -0.318 3.642 3.960 0.001 0.000 0.278 64 G C 1.332 176.217 174.900 -0.025 0.000 1.263 64 G CA 0.572 45.660 45.100 -0.019 0.000 0.966 64 G HN 0.876 nan 8.290 nan 0.000 0.544 65 L N 1.174 122.382 121.223 -0.025 0.000 2.156 65 L HA 0.110 4.450 4.340 0.001 0.000 0.208 65 L C 2.683 179.534 176.870 -0.031 0.000 1.095 65 L CA 1.950 56.774 54.840 -0.028 0.000 0.770 65 L CB -0.488 41.556 42.059 -0.025 0.000 0.914 65 L HN 0.660 nan 8.230 nan 0.000 0.439 66 E N 1.242 121.426 120.200 -0.027 0.000 2.097 66 E HA -0.271 4.080 4.350 0.001 0.000 0.196 66 E C 2.138 178.715 176.600 -0.038 0.000 1.000 66 E CA 1.521 57.905 56.400 -0.027 0.000 0.804 66 E CB -0.292 29.396 29.700 -0.020 0.000 0.740 66 E HN 0.430 nan 8.360 nan 0.000 0.454 67 L N -0.175 121.021 121.223 -0.045 0.000 2.044 67 L HA -0.016 4.325 4.340 0.001 0.000 0.205 67 L C 2.531 179.345 176.870 -0.094 0.000 1.075 67 L CA 1.358 56.157 54.840 -0.068 0.000 0.747 67 L CB -0.251 41.769 42.059 -0.065 0.000 0.903 67 L HN 0.306 nan 8.230 nan 0.000 0.435 68 I N -0.591 119.933 120.570 -0.078 0.000 2.454 68 I HA -0.307 3.863 4.170 0.001 0.000 0.254 68 I C 2.544 178.618 176.117 -0.072 0.000 1.156 68 I CA 1.063 62.314 61.300 -0.082 0.000 1.433 68 I CB -0.070 37.897 38.000 -0.055 0.000 1.082 68 I HN 0.311 nan 8.210 nan 0.000 0.432 69 R N 0.211 120.677 120.500 -0.056 0.000 2.057 69 R HA -0.082 4.259 4.340 0.001 0.000 0.229 69 R C 2.424 178.695 176.300 -0.048 0.000 1.136 69 R CA 1.228 57.302 56.100 -0.043 0.000 0.952 69 R CB -0.275 30.006 30.300 -0.032 0.000 0.848 69 R HN 0.336 nan 8.270 nan 0.000 0.430 70 R N 0.475 120.943 120.500 -0.054 0.000 2.083 70 R HA -0.116 4.225 4.340 0.001 0.000 0.237 70 R C 2.249 178.511 176.300 -0.063 0.000 1.137 70 R CA 1.336 57.408 56.100 -0.048 0.000 0.951 70 R CB -0.404 29.869 30.300 -0.044 0.000 0.851 70 R HN 0.177 nan 8.270 nan 0.000 0.434 71 I N 0.867 121.361 120.570 -0.126 0.000 2.264 71 I HA -0.240 3.930 4.170 0.001 0.000 0.248 71 I C 2.103 178.172 176.117 -0.081 0.000 1.111 71 I CA 1.426 62.619 61.300 -0.178 0.000 1.382 71 I CB -0.849 36.921 38.000 -0.384 0.000 1.060 71 I HN 0.137 nan 8.210 nan 0.000 0.418 72 R N 0.645 121.107 120.500 -0.063 0.000 2.193 72 R HA -0.014 4.326 4.340 0.001 0.000 0.213 72 R C 1.969 178.262 176.300 -0.011 0.000 1.055 72 R CA 0.612 56.695 56.100 -0.029 0.000 0.995 72 R CB -0.365 29.918 30.300 -0.028 0.000 0.893 72 R HN 0.567 nan 8.270 nan 0.000 0.459 73 Q N -0.863 118.928 119.800 -0.014 0.000 2.376 73 Q HA 0.039 4.379 4.340 0.001 0.000 0.206 73 Q C 1.207 177.212 176.000 0.008 0.000 0.921 73 Q CA 0.762 56.563 55.803 -0.003 0.000 0.911 73 Q CB 0.365 29.099 28.738 -0.007 0.000 1.032 73 Q HN 0.041 nan 8.270 nan 0.000 0.510 74 T N -0.487 114.075 114.554 0.013 0.000 3.252 74 T HA 0.231 4.582 4.350 0.001 0.000 0.250 74 T C 0.915 175.643 174.700 0.047 0.000 1.123 74 T CA 0.690 62.810 62.100 0.034 0.000 1.006 74 T CB -0.322 68.578 68.868 0.053 0.000 0.992 74 T HN 0.383 nan 8.240 nan 0.000 0.547 75 A N 0.009 122.851 122.820 0.037 0.000 3.153 75 A HA -0.153 4.168 4.320 0.001 0.000 0.265 75 A C 0.843 178.463 177.584 0.061 0.000 1.212 75 A CA 1.035 53.096 52.037 0.040 0.000 1.018 75 A CB -2.329 16.690 19.000 0.032 0.000 1.130 75 A HN 0.539 nan 8.150 nan 0.000 0.873 76 S N 1.528 117.285 115.700 0.095 0.000 2.410 76 S HA 0.455 4.926 4.470 0.001 0.000 0.304 76 S C -0.223 174.464 174.600 0.146 0.000 1.095 76 S CA -0.461 57.835 58.200 0.160 0.000 1.089 76 S CB 0.812 64.208 63.200 0.326 0.000 0.968 76 S HN 0.365 nan 8.310 nan 0.000 0.480 77 E N 3.330 123.599 120.200 0.115 0.000 2.055 77 E HA 0.334 4.685 4.350 0.001 0.000 0.274 77 E C -0.120 176.551 176.600 0.118 0.000 0.949 77 E CA -0.330 56.123 56.400 0.088 0.000 0.775 77 E CB 1.121 30.853 29.700 0.054 0.000 1.097 77 E HN 0.677 nan 8.360 nan 0.000 0.404 78 T N -0.011 114.624 114.554 0.136 0.000 2.933 78 T HA 0.532 4.882 4.350 0.001 0.000 0.305 78 T C -2.799 171.955 174.700 0.090 0.000 1.092 78 T CA -2.505 59.687 62.100 0.154 0.000 1.008 78 T CB 1.870 70.924 68.868 0.310 0.000 1.102 78 T HN -0.084 nan 8.240 nan 0.000 0.469 79 P HA 0.369 nan 4.420 nan 0.000 0.266 79 P C -0.799 176.519 177.300 0.030 0.000 1.193 79 P CA -0.159 62.966 63.100 0.042 0.000 0.770 79 P CB 0.270 31.991 31.700 0.036 0.000 0.836 80 I N 3.263 123.839 120.570 0.010 0.000 2.531 80 I HA 0.316 4.486 4.170 0.001 0.000 0.283 80 I C -0.238 175.881 176.117 0.003 0.000 1.083 80 I CA -0.455 60.843 61.300 -0.004 0.000 1.071 80 I CB 1.238 39.219 38.000 -0.031 0.000 1.210 80 I HN 0.132 nan 8.210 nan 0.000 0.450 81 I N 6.422 126.993 120.570 0.002 0.000 2.353 81 I HA 0.408 4.579 4.170 0.001 0.000 0.293 81 I C -0.241 175.885 176.117 0.016 0.000 0.992 81 I CA -0.833 60.471 61.300 0.007 0.000 1.268 81 I CB 1.766 39.760 38.000 -0.009 0.000 1.387 81 I HN 0.167 nan 8.210 nan 0.000 0.478 82 V N 7.096 127.034 119.914 0.039 0.000 2.581 82 V HA 0.471 4.591 4.120 0.001 0.000 0.303 82 V C 0.260 176.390 176.094 0.060 0.000 1.041 82 V CA -0.574 61.753 62.300 0.044 0.000 0.907 82 V CB 1.952 33.804 31.823 0.049 0.000 0.994 82 V HN 0.522 nan 8.190 nan 0.000 0.442 91 D N 2.258 122.615 120.400 -0.073 0.000 2.338 91 D HA 0.501 5.142 4.640 0.001 0.000 0.208 91 D C 2.032 178.278 176.300 -0.091 0.000 0.997 91 D CA 1.139 55.100 54.000 -0.064 0.000 0.880 91 D CB -0.081 40.693 40.800 -0.043 0.000 0.980 91 D HN 0.541 nan 8.370 nan 0.000 0.509 92 A N 1.116 123.847 122.820 -0.148 0.000 1.897 92 A HA -0.099 4.222 4.320 0.001 0.000 0.215 92 A C 2.396 179.804 177.584 -0.293 0.000 1.181 92 A CA 1.758 53.643 52.037 -0.253 0.000 0.620 92 A CB -0.842 17.875 19.000 -0.472 0.000 0.821 92 A HN 0.185 nan 8.150 nan 0.000 0.443 93 V N -2.040 117.715 119.914 -0.264 0.000 2.343 93 V HA -0.218 3.902 4.120 0.001 0.000 0.247 93 V C 2.025 178.056 176.094 -0.105 0.000 1.051 93 V CA 2.282 64.469 62.300 -0.189 0.000 1.036 93 V CB -0.958 30.781 31.823 -0.139 0.000 0.654 93 V HN 0.452 nan 8.190 nan 0.000 0.451 94 E N 1.282 121.431 120.200 -0.085 0.000 2.051 94 E HA -0.133 4.218 4.350 0.001 0.000 0.192 94 E C 2.526 179.101 176.600 -0.041 0.000 0.991 94 E CA 1.690 58.058 56.400 -0.053 0.000 0.799 94 E CB -0.816 28.857 29.700 -0.046 0.000 0.748 94 E HN 0.691 nan 8.360 nan 0.000 0.449 95 A N 1.452 124.247 122.820 -0.043 0.000 1.896 95 A HA -0.241 4.079 4.320 0.001 0.000 0.220 95 A C 2.286 179.868 177.584 -0.003 0.000 1.206 95 A CA 1.864 53.889 52.037 -0.019 0.000 0.647 95 A CB -0.831 18.166 19.000 -0.005 0.000 0.828 95 A HN 0.180 nan 8.150 nan 0.000 0.455 96 L N -0.642 120.584 121.223 0.004 0.000 2.083 96 L HA -0.127 4.213 4.340 0.001 0.000 0.209 96 L C 2.600 179.476 176.870 0.010 0.000 1.083 96 L CA 2.209 57.065 54.840 0.027 0.000 0.752 96 L CB -0.723 41.366 42.059 0.049 0.000 0.899 96 L HN 0.552 nan 8.230 nan 0.000 0.433 97 R N -0.620 119.876 120.500 -0.006 0.000 2.075 97 R HA -0.123 4.218 4.340 0.001 0.000 0.232 97 R C 2.053 178.349 176.300 -0.008 0.000 1.126 97 R CA 1.080 57.176 56.100 -0.008 0.000 0.963 97 R CB -0.094 30.196 30.300 -0.016 0.000 0.858 97 R HN 0.190 nan 8.270 nan 0.000 0.435 98 L N -0.241 120.974 121.223 -0.012 0.000 2.131 98 L HA 0.036 4.377 4.340 0.001 0.000 0.210 98 L C 1.235 178.097 176.870 -0.012 0.000 1.092 98 L CA 2.165 56.996 54.840 -0.015 0.000 0.759 98 L CB -0.798 41.248 42.059 -0.022 0.000 0.903 98 L HN 0.699 nan 8.230 nan 0.000 0.435 99 G N -1.119 107.677 108.800 -0.006 0.000 2.325 99 G HA2 0.101 4.061 3.960 0.001 0.000 0.214 99 G HA3 0.101 4.061 3.960 0.001 0.000 0.214 99 G C 0.016 174.917 174.900 0.000 0.000 1.087 99 G CA -0.177 44.921 45.100 -0.002 0.000 0.811 99 G HN 0.502 nan 8.290 nan 0.000 0.486 100 A N -0.010 122.816 122.820 0.010 0.000 2.306 100 A HA 0.945 5.266 4.320 0.001 0.000 0.314 100 A C 1.465 179.070 177.584 0.035 0.000 1.164 100 A CA 0.738 52.787 52.037 0.019 0.000 0.822 100 A CB 1.084 20.101 19.000 0.028 0.000 1.130 100 A HN 1.657 nan 8.150 nan 0.000 0.496 101 A N 1.253 124.089 122.820 0.028 0.000 1.835 101 A HA 0.189 4.510 4.320 0.001 0.000 0.215 101 A C 0.800 178.406 177.584 0.038 0.000 1.199 101 A CA 2.285 54.337 52.037 0.025 0.000 0.615 101 A CB -0.295 18.711 19.000 0.010 0.000 0.838 101 A HN 0.867 nan 8.150 nan 0.000 0.444 102 D N -4.450 115.976 120.400 0.042 0.000 2.622 102 D HA 0.483 5.124 4.640 0.001 0.000 0.255 102 D C -1.562 174.789 176.300 0.084 0.000 1.246 102 D CA -0.518 53.503 54.000 0.036 0.000 0.795 102 D CB 0.953 41.719 40.800 -0.057 0.000 1.369 102 D HN 0.280 nan 8.370 nan 0.000 0.425 103 Y N 0.120 120.419 120.300 -0.001 0.000 2.393 103 Y HA 0.776 5.326 4.550 0.001 0.000 0.341 103 Y C -1.224 174.676 175.900 -0.001 0.000 0.988 103 Y CA -1.063 57.035 58.100 -0.003 0.000 1.078 103 Y CB 1.088 39.546 38.460 -0.004 0.000 1.203 103 Y HN 0.186 nan 8.280 nan 0.000 0.453 104 L N 5.505 126.759 121.223 0.050 0.000 2.362 104 L HA 0.556 4.896 4.340 0.001 0.000 0.271 104 L C -0.270 176.634 176.870 0.057 0.000 1.002 104 L CA -1.421 53.413 54.840 -0.010 0.000 0.818 104 L CB 2.008 44.050 42.059 -0.027 0.000 1.298 104 L HN 0.799 nan 8.230 nan 0.000 0.420 105 I N -0.107 120.489 120.570 0.042 0.000 3.021 105 I HA 0.431 4.601 4.170 0.001 0.000 0.303 105 I C -0.356 175.775 176.117 0.023 0.000 1.044 105 I CA -0.136 61.195 61.300 0.052 0.000 1.266 105 I CB 0.364 38.392 38.000 0.048 0.000 1.447 105 I HN 0.464 nan 8.210 nan 0.000 0.593 106 K N 2.055 122.467 120.400 0.020 0.000 2.426 106 K HA 0.651 4.971 4.320 0.001 0.000 0.251 106 K C -2.537 174.065 176.600 0.004 0.000 0.941 106 K CA -1.543 54.749 56.287 0.007 0.000 0.808 106 K CB 1.460 33.964 32.500 0.008 0.000 1.265 106 K HN 0.550 nan 8.250 nan 0.000 0.432 107 P HA 0.260 nan 4.420 nan 0.000 0.294 107 P C -1.118 176.173 177.300 -0.017 0.000 1.294 107 P CA -0.924 62.170 63.100 -0.010 0.000 0.827 107 P CB 0.534 32.227 31.700 -0.012 0.000 0.992 108 L N 0.836 122.044 121.223 -0.025 0.000 2.290 108 L HA 0.472 4.813 4.340 0.001 0.000 0.284 108 L C 0.702 177.543 176.870 -0.048 0.000 1.078 108 L CA -0.223 54.596 54.840 -0.035 0.000 0.815 108 L CB 0.762 42.797 42.059 -0.040 0.000 1.162 108 L HN 0.377 nan 8.230 nan 0.000 0.435 109 E N 1.257 121.429 120.200 -0.046 0.000 2.250 109 E HA -0.045 4.306 4.350 0.001 0.000 0.192 109 E C -0.065 176.492 176.600 -0.071 0.000 0.986 109 E CA 0.488 56.858 56.400 -0.051 0.000 0.849 109 E CB 0.228 29.906 29.700 -0.036 0.000 0.797 109 E HN 0.808 nan 8.360 nan 0.000 0.482 110 D N -0.090 120.268 120.400 -0.069 0.000 2.339 110 D HA 0.031 4.672 4.640 0.001 0.000 0.241 110 D C 0.577 176.800 176.300 -0.128 0.000 1.183 110 D CA -0.162 53.789 54.000 -0.081 0.000 0.859 110 D CB 0.874 41.642 40.800 -0.053 0.000 1.067 110 D HN 0.008 nan 8.370 nan 0.000 0.484 111 L N 3.872 124.960 121.223 -0.224 0.000 2.201 111 L HA -0.027 4.314 4.340 0.001 0.000 0.212 111 L C 2.419 179.114 176.870 -0.292 0.000 1.105 111 L CA 1.334 55.913 54.840 -0.434 0.000 0.775 111 L CB -0.695 40.794 42.059 -0.951 0.000 0.913 111 L HN 0.545 nan 8.230 nan 0.000 0.440 112 A N -0.232 122.531 122.820 -0.095 0.000 1.969 112 A HA -0.121 4.200 4.320 0.001 0.000 0.218 112 A C 2.371 179.995 177.584 0.068 0.000 1.169 112 A CA 1.531 53.618 52.037 0.084 0.000 0.635 112 A CB -1.007 18.049 19.000 0.094 0.000 0.810 112 A HN 0.317 nan 8.150 nan 0.000 0.445 113 V N -1.817 118.101 119.914 0.007 0.000 2.453 113 V HA -0.242 3.879 4.120 0.001 0.000 0.252 113 V C 2.229 178.343 176.094 0.033 0.000 1.068 113 V CA 2.165 64.471 62.300 0.010 0.000 1.070 113 V CB -0.999 30.809 31.823 -0.024 0.000 0.664 113 V HN 0.381 nan 8.190 nan 0.000 0.461 114 L N 0.433 121.667 121.223 0.017 0.000 2.109 114 L HA 0.029 4.370 4.340 0.001 0.000 0.207 114 L C 2.557 179.446 176.870 0.033 0.000 1.086 114 L CA 1.800 56.648 54.840 0.014 0.000 0.760 114 L CB -0.968 41.091 42.059 -0.001 0.000 0.910 114 L HN 0.297 nan 8.230 nan 0.000 0.437 115 E N -0.539 119.718 120.200 0.095 0.000 2.023 115 E HA -0.324 4.027 4.350 0.001 0.000 0.196 115 E C 2.155 178.790 176.600 0.058 0.000 1.003 115 E CA 1.834 58.287 56.400 0.088 0.000 0.809 115 E CB -0.513 29.305 29.700 0.198 0.000 0.755 115 E HN 0.702 nan 8.360 nan 0.000 0.449 116 H N 1.027 120.107 119.070 0.016 0.000 2.289 116 H HA -0.118 4.439 4.556 0.001 0.000 0.296 116 H C 2.251 177.570 175.328 -0.015 0.000 1.091 116 H CA 2.845 58.897 56.048 0.007 0.000 1.274 116 H CB -0.178 29.588 29.762 0.006 0.000 1.364 116 H HN 0.138 nan 8.280 nan 0.000 0.490 117 S N -0.749 114.972 115.700 0.035 0.000 2.419 117 S HA -0.136 4.334 4.470 0.001 0.000 0.235 117 S C 2.289 176.834 174.600 -0.092 0.000 1.019 117 S CA 1.202 59.380 58.200 -0.038 0.000 0.982 117 S CB -0.772 62.423 63.200 -0.008 0.000 0.789 117 S HN 0.239 nan 8.310 nan 0.000 0.490 118 V N 2.129 121.981 119.914 -0.104 0.000 2.379 118 V HA -0.056 4.064 4.120 0.001 0.000 0.245 118 V C 2.874 178.875 176.094 -0.155 0.000 1.044 118 V CA 1.776 63.984 62.300 -0.154 0.000 1.036 118 V CB -0.606 31.063 31.823 -0.257 0.000 0.664 118 V HN 0.472 nan 8.190 nan 0.000 0.453 119 R N -0.493 119.918 120.500 -0.148 0.000 2.115 119 R HA -0.012 4.329 4.340 0.001 0.000 0.226 119 R C 2.498 178.731 176.300 -0.112 0.000 1.100 119 R CA 0.806 56.849 56.100 -0.095 0.000 0.980 119 R CB -0.274 29.994 30.300 -0.054 0.000 0.875 119 R HN 0.438 nan 8.270 nan 0.000 0.445 120 R N 0.534 120.916 120.500 -0.197 0.000 2.091 120 R HA -0.117 4.224 4.340 0.001 0.000 0.238 120 R C 2.307 178.570 176.300 -0.062 0.000 1.136 120 R CA 1.544 57.552 56.100 -0.152 0.000 0.959 120 R CB -0.354 29.834 30.300 -0.187 0.000 0.856 120 R HN 0.198 nan 8.270 nan 0.000 0.437 121 A N 1.212 123.999 122.820 -0.055 0.000 1.877 121 A HA -0.128 4.192 4.320 0.001 0.000 0.216 121 A C 2.204 179.798 177.584 0.015 0.000 1.186 121 A CA 1.133 53.161 52.037 -0.016 0.000 0.620 121 A CB -0.540 18.447 19.000 -0.021 0.000 0.822 121 A HN 0.171 nan 8.150 nan 0.000 0.443 122 L N -0.458 120.773 121.223 0.013 0.000 2.046 122 L HA -0.201 4.140 4.340 0.001 0.000 0.208 122 L C 2.160 179.083 176.870 0.089 0.000 1.077 122 L CA 1.489 56.364 54.840 0.058 0.000 0.747 122 L CB -0.788 41.309 42.059 0.063 0.000 0.896 122 L HN 0.296 nan 8.230 nan 0.000 0.432 123 D N 0.286 120.719 120.400 0.056 0.000 2.097 123 D HA -0.147 4.494 4.640 0.001 0.000 0.195 123 D C 2.220 178.584 176.300 0.106 0.000 0.989 123 D CA 1.272 55.320 54.000 0.081 0.000 0.827 123 D CB -0.177 40.643 40.800 0.034 0.000 0.966 123 D HN 0.230 nan 8.370 nan 0.000 0.456 124 R N 0.186 120.724 120.500 0.063 0.000 2.323 124 R HA 0.210 4.551 4.340 0.001 0.000 0.198 124 R C 1.629 177.966 176.300 0.063 0.000 0.988 124 R CA 0.466 56.599 56.100 0.056 0.000 1.041 124 R CB 0.203 30.522 30.300 0.032 0.000 0.926 124 R HN 0.095 nan 8.270 nan 0.000 0.476 125 A N -0.020 122.851 122.820 0.086 0.000 1.909 125 A HA -0.086 4.234 4.320 0.001 0.000 0.209 125 A C 1.693 179.341 177.584 0.105 0.000 1.247 125 A CA 0.142 52.230 52.037 0.085 0.000 0.660 125 A CB -0.489 18.565 19.000 0.089 0.000 0.910 125 A HN 0.358 nan 8.150 nan 0.000 0.465 126 Y N 0.144 120.459 120.300 0.026 0.000 2.483 126 Y HA -0.093 4.458 4.550 0.001 0.000 0.291 126 Y C 1.784 177.704 175.900 0.033 0.000 1.143 126 Y CA 1.324 59.439 58.100 0.025 0.000 1.289 126 Y CB -0.005 38.472 38.460 0.028 0.000 0.983 126 Y HN 0.256 nan 8.280 nan 0.000 0.556 127 L N 0.474 121.749 121.223 0.087 0.000 2.156 127 L HA -0.050 4.290 4.340 0.001 0.000 0.208 127 L C 2.103 178.963 176.870 -0.017 0.000 1.095 127 L CA 1.562 56.428 54.840 0.042 0.000 0.770 127 L CB -0.467 41.641 42.059 0.082 0.000 0.914 127 L HN 0.080 nan 8.230 nan 0.000 0.439 128 R N -1.655 118.833 120.500 -0.019 0.000 2.161 128 R HA 0.035 4.375 4.340 0.001 0.000 0.213 128 R C 2.028 178.289 176.300 -0.066 0.000 1.055 128 R CA 1.001 57.088 56.100 -0.021 0.000 0.996 128 R CB -0.197 30.103 30.300 0.000 0.000 0.901 128 R HN 0.260 nan 8.270 nan 0.000 0.456 129 V N 1.311 121.149 119.914 -0.127 0.000 2.323 129 V HA -0.193 3.928 4.120 0.001 0.000 0.244 129 V C 2.823 178.758 176.094 -0.265 0.000 1.041 129 V CA 2.443 64.637 62.300 -0.177 0.000 1.025 129 V CB -0.688 31.019 31.823 -0.193 0.000 0.656 129 V HN 0.529 nan 8.190 nan 0.000 0.451 130 E N 0.700 120.655 120.200 -0.409 0.000 2.047 130 E HA -0.288 4.063 4.350 0.001 0.000 0.191 130 E C 1.946 178.393 176.600 -0.255 0.000 0.987 130 E CA 1.511 57.634 56.400 -0.462 0.000 0.799 130 E CB -1.007 28.385 29.700 -0.514 0.000 0.752 130 E HN 0.632 nan 8.360 nan 0.000 0.449 131 N N 0.552 119.265 118.700 0.022 0.000 2.149 131 N HA -0.170 4.571 4.740 0.001 0.000 0.188 131 N C 2.193 177.772 175.510 0.115 0.000 1.019 131 N CA 2.715 55.895 53.050 0.216 0.000 0.857 131 N CB -0.451 38.102 38.487 0.110 0.000 0.997 131 N HN 0.555 nan 8.380 nan 0.000 0.426 132 Q N 0.465 120.263 119.800 -0.002 0.000 2.297 132 Q HA 0.039 4.379 4.340 0.001 0.000 0.204 132 Q C 2.186 178.157 176.000 -0.047 0.000 0.962 132 Q CA 1.357 57.151 55.803 -0.015 0.000 0.879 132 Q CB -0.667 28.052 28.738 -0.032 0.000 0.947 132 Q HN 0.530 nan 8.270 nan 0.000 0.462 133 R N -1.649 118.769 120.500 -0.137 0.000 2.161 133 R HA 0.008 4.349 4.340 0.001 0.000 0.213 133 R C 1.719 177.915 176.300 -0.174 0.000 1.055 133 R CA 0.876 56.859 56.100 -0.195 0.000 0.996 133 R CB -0.049 30.063 30.300 -0.312 0.000 0.901 133 R HN 0.621 nan 8.270 nan 0.000 0.456 134 Y N 0.415 120.691 120.300 -0.040 0.000 2.274 134 Y HA -0.119 4.431 4.550 0.001 0.000 0.290 134 Y C 2.153 178.041 175.900 -0.019 0.000 1.145 134 Y CA 1.321 59.405 58.100 -0.027 0.000 1.203 134 Y CB -0.079 38.366 38.460 -0.025 0.000 0.984 134 Y HN 0.005 nan 8.280 nan 0.000 0.533 135 R N -0.606 119.967 120.500 0.121 0.000 2.148 135 R HA -0.129 4.212 4.340 0.001 0.000 0.227 135 R C 1.431 177.752 176.300 0.035 0.000 1.103 135 R CA 1.447 57.587 56.100 0.066 0.000 0.983 135 R CB -0.204 30.123 30.300 0.045 0.000 0.874 135 R HN 0.266 nan 8.270 nan 0.000 0.451 136 D N 0.587 120.996 120.400 0.015 0.000 2.262 136 D HA -0.043 4.598 4.640 0.001 0.000 0.212 136 D C 1.564 177.866 176.300 0.002 0.000 0.964 136 D CA 0.864 54.864 54.000 -0.001 0.000 0.875 136 D CB 0.321 41.108 40.800 -0.021 0.000 0.996 136 D HN -0.143 nan 8.370 nan 0.000 0.497 137 K N 0.358 120.760 120.400 0.003 0.000 2.062 137 K HA -0.052 4.268 4.320 0.001 0.000 0.205 137 K C 2.072 178.694 176.600 0.036 0.000 1.051 137 K CA 0.343 56.637 56.287 0.011 0.000 0.941 137 K CB -0.737 31.763 32.500 -0.000 0.000 0.719 137 K HN 0.211 nan 8.250 nan 0.000 0.440 138 L N 2.211 123.471 121.223 0.061 0.000 2.046 138 L HA -0.186 4.154 4.340 0.001 0.000 0.208 138 L C 2.475 179.364 176.870 0.032 0.000 1.077 138 L CA 2.726 57.599 54.840 0.055 0.000 0.747 138 L CB -1.036 41.062 42.059 0.066 0.000 0.896 138 L HN 0.339 nan 8.230 nan 0.000 0.432 139 E N -0.222 119.994 120.200 0.027 0.000 2.077 139 E HA -0.148 4.202 4.350 0.001 0.000 0.193 139 E C 2.229 178.836 176.600 0.013 0.000 0.989 139 E CA 1.607 58.018 56.400 0.017 0.000 0.800 139 E CB -1.296 28.412 29.700 0.014 0.000 0.746 139 E HN 0.742 nan 8.360 nan 0.000 0.452 140 A N 0.602 123.429 122.820 0.011 0.000 2.019 140 A HA 0.296 4.617 4.320 0.001 0.000 0.219 140 A C 2.741 180.330 177.584 0.009 0.000 1.164 140 A CA 2.173 54.214 52.037 0.007 0.000 0.644 140 A CB -0.523 18.479 19.000 0.003 0.000 0.805 140 A HN 0.903 nan 8.150 nan 0.000 0.449 141 A N 0.411 123.239 122.820 0.014 0.000 1.840 141 A HA -0.130 4.190 4.320 0.001 0.000 0.214 141 A C 1.889 179.480 177.584 0.011 0.000 1.198 141 A CA 1.645 53.691 52.037 0.014 0.000 0.608 141 A CB -0.605 18.407 19.000 0.021 0.000 0.839 141 A HN 0.491 nan 8.150 nan 0.000 0.443 142 N N 0.005 118.712 118.700 0.013 0.000 2.223 142 N HA -0.110 4.630 4.740 0.001 0.000 0.185 142 N C 1.571 177.086 175.510 0.007 0.000 1.016 142 N CA 1.170 54.226 53.050 0.010 0.000 0.863 142 N CB -0.382 38.111 38.487 0.011 0.000 0.983 142 N HN 0.493 nan 8.380 nan 0.000 0.429 143 R N 0.374 120.879 120.500 0.007 0.000 2.323 143 R HA 0.104 4.444 4.340 0.001 0.000 0.198 143 R C 0.961 177.263 176.300 0.003 0.000 0.988 143 R CA 0.503 56.606 56.100 0.005 0.000 1.041 143 R CB 0.179 30.481 30.300 0.004 0.000 0.926 143 R HN 0.392 nan 8.270 nan 0.000 0.476 144 E N -0.534 119.668 120.200 0.004 0.000 2.465 144 E HA -0.010 4.341 4.350 0.001 0.000 0.209 144 E C 1.147 177.747 176.600 0.002 0.000 0.951 144 E CA -0.035 56.366 56.400 0.002 0.000 0.997 144 E CB 0.402 30.103 29.700 0.002 0.000 1.025 144 E HN 0.056 nan 8.360 nan 0.000 0.500 145 L N 1.225 122.450 121.223 0.004 0.000 2.130 145 L HA -0.013 4.328 4.340 0.001 0.000 0.200 145 L C 2.476 179.348 176.870 0.003 0.000 1.075 145 L CA 2.388 57.230 54.840 0.004 0.000 0.768 145 L CB -0.869 41.194 42.059 0.006 0.000 0.933 145 L HN 0.022 nan 8.230 nan 0.000 0.451 146 Q N -0.008 119.794 119.800 0.004 0.000 2.297 146 Q HA -0.053 4.288 4.340 0.001 0.000 0.208 146 Q C 2.206 178.207 176.000 0.003 0.000 0.981 146 Q CA 1.962 57.768 55.803 0.004 0.000 0.876 146 Q CB -1.398 27.343 28.738 0.005 0.000 0.921 146 Q HN 0.762 nan 8.270 nan 0.000 0.446 147 A N 0.996 123.817 122.820 0.001 0.000 1.929 147 A HA -0.021 4.299 4.320 0.001 0.000 0.216 147 A C 2.624 180.206 177.584 -0.002 0.000 1.176 147 A CA 2.014 54.051 52.037 -0.000 0.000 0.628 147 A CB -0.321 18.678 19.000 -0.001 0.000 0.816 147 A HN 1.006 nan 8.150 nan 0.000 0.444 148 S N -0.453 115.245 115.700 -0.003 0.000 2.470 148 S HA 0.097 4.568 4.470 0.001 0.000 0.225 148 S C 1.782 176.379 174.600 -0.005 0.000 1.006 148 S CA 0.781 58.978 58.200 -0.006 0.000 0.934 148 S CB -0.493 62.702 63.200 -0.008 0.000 0.778 148 S HN 0.425 nan 8.310 nan 0.000 0.517 149 L N 1.498 122.721 121.223 -0.000 0.000 2.044 149 L HA -0.013 4.327 4.340 0.001 0.000 0.205 149 L C 2.218 179.089 176.870 0.003 0.000 1.075 149 L CA 1.111 55.953 54.840 0.003 0.000 0.747 149 L CB -0.734 41.328 42.059 0.006 0.000 0.903 149 L HN 0.290 nan 8.230 nan 0.000 0.435 150 N N 0.264 118.965 118.700 0.002 0.000 2.381 150 N HA -0.148 4.593 4.740 0.001 0.000 0.182 150 N C 1.786 177.295 175.510 -0.001 0.000 1.025 150 N CA 0.851 53.902 53.050 0.002 0.000 0.888 150 N CB -0.148 38.340 38.487 0.002 0.000 0.965 150 N HN 0.320 nan 8.380 nan 0.000 0.438 151 L N 0.189 121.409 121.223 -0.004 0.000 2.109 151 L HA 0.023 4.363 4.340 0.001 0.000 0.207 151 L C 1.817 178.680 176.870 -0.012 0.000 1.086 151 L CA 0.794 55.629 54.840 -0.009 0.000 0.760 151 L CB -0.055 41.997 42.059 -0.013 0.000 0.910 151 L HN 0.052 nan 8.230 nan 0.000 0.437 152 L N -0.247 120.970 121.223 -0.010 0.000 2.093 152 L HA -0.199 4.142 4.340 0.001 0.000 0.208 152 L C 3.245 180.114 176.870 -0.002 0.000 1.085 152 L CA 1.403 56.236 54.840 -0.011 0.000 0.755 152 L CB -1.158 40.898 42.059 -0.005 0.000 0.904 152 L HN 0.431 nan 8.230 nan 0.000 0.435 153 Q N 0.522 120.325 119.800 0.004 0.000 2.096 153 Q HA -0.260 4.081 4.340 0.001 0.000 0.204 153 Q C 2.217 178.222 176.000 0.009 0.000 0.982 153 Q CA 2.184 57.993 55.803 0.010 0.000 0.850 153 Q CB -1.394 27.350 28.738 0.010 0.000 0.901 153 Q HN 0.668 nan 8.270 nan 0.000 0.422 154 E N 0.977 121.179 120.200 0.004 0.000 2.204 154 E HA -0.172 4.179 4.350 0.001 0.000 0.194 154 E C 1.760 178.361 176.600 0.002 0.000 0.989 154 E CA 1.383 57.785 56.400 0.003 0.000 0.824 154 E CB -0.474 29.226 29.700 -0.000 0.000 0.756 154 E HN 0.761 nan 8.360 nan 0.000 0.477 155 D N -0.419 119.978 120.400 -0.005 0.000 2.162 155 D HA -0.122 4.519 4.640 0.001 0.000 0.205 155 D C 2.081 178.382 176.300 0.002 0.000 0.964 155 D CA 0.981 54.972 54.000 -0.014 0.000 0.847 155 D CB 0.006 40.782 40.800 -0.040 0.000 0.988 155 D HN 0.311 nan 8.370 nan 0.000 0.480 156 Q N 0.475 120.282 119.800 0.011 0.000 2.084 156 Q HA -0.110 4.230 4.340 0.001 0.000 0.202 156 Q C 1.907 177.927 176.000 0.034 0.000 0.978 156 Q CA 0.940 56.760 55.803 0.028 0.000 0.844 156 Q CB -0.576 28.182 28.738 0.034 0.000 0.898 156 Q HN 0.371 nan 8.270 nan 0.000 0.426 157 N N 0.982 119.699 118.700 0.027 0.000 2.058 157 N HA -0.103 4.638 4.740 0.001 0.000 0.191 157 N C 1.766 177.294 175.510 0.031 0.000 1.037 157 N CA 1.533 54.600 53.050 0.028 0.000 0.848 157 N CB -0.470 38.030 38.487 0.022 0.000 1.021 157 N HN 0.270 nan 8.380 nan 0.000 0.422 158 A N 0.666 123.502 122.820 0.027 0.000 1.883 158 A HA -0.050 4.270 4.320 0.001 0.000 0.217 158 A C 2.384 179.996 177.584 0.045 0.000 1.186 158 A CA 2.076 54.132 52.037 0.031 0.000 0.624 158 A CB -1.290 17.725 19.000 0.025 0.000 0.822 158 A HN 0.377 nan 8.150 nan 0.000 0.444 159 G N -0.867 107.965 108.800 0.053 0.000 2.432 159 G HA2 -0.239 3.722 3.960 0.001 0.000 0.219 159 G HA3 -0.239 3.722 3.960 0.001 0.000 0.219 159 G C 1.720 176.660 174.900 0.066 0.000 1.135 159 G CA 1.056 46.202 45.100 0.077 0.000 0.767 159 G HN 0.589 nan 8.290 nan 0.000 0.550 160 R N -0.025 120.510 120.500 0.058 0.000 2.090 160 R HA 0.008 4.348 4.340 0.001 0.000 0.228 160 R C 3.036 179.369 176.300 0.055 0.000 1.110 160 R CA 1.828 57.965 56.100 0.060 0.000 0.973 160 R CB -0.434 29.900 30.300 0.057 0.000 0.869 160 R HN 0.417 nan 8.270 nan 0.000 0.440 161 Q N 0.321 120.148 119.800 0.044 0.000 2.030 161 Q HA -0.106 4.235 4.340 0.001 0.000 0.204 161 Q C 2.153 178.173 176.000 0.033 0.000 0.986 161 Q CA 1.972 57.798 55.803 0.037 0.000 0.843 161 Q CB -1.255 27.501 28.738 0.029 0.000 0.904 161 Q HN 0.307 nan 8.270 nan 0.000 0.420 162 V N 0.466 120.395 119.914 0.026 0.000 2.759 162 V HA -0.101 4.020 4.120 0.001 0.000 0.256 162 V C 1.477 177.567 176.094 -0.007 0.000 1.080 162 V CA 1.532 63.835 62.300 0.005 0.000 1.101 162 V CB 0.158 31.980 31.823 -0.002 0.000 0.698 162 V HN 0.750 nan 8.190 nan 0.000 0.477 168 P HA 0.232 nan 4.420 nan 0.000 0.273 168 P C -0.820 176.477 177.300 -0.005 0.000 1.250 168 P CA -0.467 62.426 63.100 -0.345 0.000 0.793 168 P CB 0.550 31.596 31.700 -1.090 0.000 1.011 169 V N 0.706 120.601 119.914 -0.031 0.000 2.637 169 V HA 0.224 4.345 4.120 0.001 0.000 0.296 169 V C 0.484 176.714 176.094 0.226 0.000 1.046 169 V CA 0.506 62.862 62.300 0.094 0.000 1.066 169 V CB 0.480 32.355 31.823 0.086 0.000 0.968 169 V HN 0.547 nan 8.190 nan 0.000 0.483 170 T N 5.602 120.229 114.554 0.121 0.000 2.841 170 T HA 0.558 4.909 4.350 0.001 0.000 0.285 170 T C -2.519 172.216 174.700 0.058 0.000 0.991 170 T CA -0.742 61.406 62.100 0.079 0.000 0.966 170 T CB 1.656 70.428 68.868 -0.161 0.000 0.962 170 T HN 0.600 nan 8.240 nan 0.000 0.438 171 P HA 0.387 nan 4.420 nan 0.000 0.297 171 P C -1.492 175.940 177.300 0.221 0.000 1.342 171 P CA -0.602 62.572 63.100 0.123 0.000 0.801 171 P CB 0.509 32.226 31.700 0.028 0.000 0.920 172 W N 4.257 125.659 121.300 0.168 0.000 2.332 172 W HA 0.459 5.119 4.660 0.001 0.000 0.306 172 W C -0.572 176.091 176.519 0.240 0.000 1.149 172 W CA -0.244 57.209 57.345 0.180 0.000 1.271 172 W CB 0.970 30.557 29.460 0.213 0.000 1.243 172 W HN 0.419 nan 8.180 nan 0.000 0.459 173 S N 6.555 121.957 115.700 -0.496 0.000 2.519 173 S HA 0.614 5.084 4.470 0.001 0.000 0.309 173 S C -1.268 172.869 174.600 -0.771 0.000 1.100 173 S CA -0.877 56.998 58.200 -0.541 0.000 1.059 173 S CB 1.748 64.770 63.200 -0.296 0.000 1.008 173 S HN 0.480 nan 8.310 nan 0.000 0.478 174 I N 3.207 123.316 120.570 -0.767 0.000 2.354 174 I HA 0.314 4.485 4.170 0.001 0.000 0.292 174 I C 0.495 176.464 176.117 -0.248 0.000 0.989 174 I CA -0.501 60.500 61.300 -0.497 0.000 1.188 174 I CB 0.787 38.520 38.000 -0.444 0.000 1.342 174 I HN 1.020 nan 8.210 nan 0.000 0.457 175 E N 5.431 125.531 120.200 -0.167 0.000 2.103 175 E HA -0.269 4.081 4.350 0.001 0.000 0.186 175 E C 0.745 177.259 176.600 -0.144 0.000 1.392 175 E CA 0.615 56.944 56.400 -0.118 0.000 0.691 175 E CB -2.230 27.429 29.700 -0.067 0.000 1.068 175 E HN 1.386 nan 8.360 nan 0.000 0.328 176 G N 0.138 108.828 108.800 -0.182 0.000 2.141 176 G HA2 -0.288 3.673 3.960 0.001 0.000 0.242 176 G HA3 -0.288 3.673 3.960 0.001 0.000 0.242 176 G C 0.130 174.859 174.900 -0.285 0.000 0.982 176 G CA 0.188 45.166 45.100 -0.204 0.000 0.662 176 G HN 0.424 nan 8.290 nan 0.000 0.527 177 L N 1.114 122.142 121.223 -0.325 0.000 2.337 177 L HA 0.446 4.787 4.340 0.001 0.000 0.269 177 L C 0.283 176.801 176.870 -0.587 0.000 1.018 177 L CA -0.802 53.753 54.840 -0.475 0.000 0.876 177 L CB 1.451 43.286 42.059 -0.373 0.000 1.236 177 L HN 0.132 nan 8.230 nan 0.000 0.436 178 E N 3.198 123.050 120.200 -0.581 0.000 2.316 178 E HA 0.285 4.635 4.350 0.001 0.000 0.275 178 E C -1.516 174.694 176.600 -0.650 0.000 1.029 178 E CA -0.175 55.952 56.400 -0.454 0.000 0.871 178 E CB 0.922 30.427 29.700 -0.325 0.000 1.022 178 E HN 0.235 nan 8.360 nan 0.000 0.418 179 F N 1.760 121.548 119.950 -0.271 0.000 2.495 179 F HA 0.301 4.829 4.527 0.001 0.000 0.327 179 F C 0.501 176.240 175.800 -0.102 0.000 1.103 179 F CA -0.647 57.172 58.000 -0.302 0.000 0.949 179 F CB 2.139 40.785 39.000 -0.590 0.000 1.142 179 F HN 0.211 nan 8.300 nan 0.000 0.457 180 S N 2.237 117.970 115.700 0.055 0.000 2.689 180 S HA 0.440 4.911 4.470 0.001 0.000 0.274 180 S C -1.670 172.963 174.600 0.055 0.000 1.176 180 S CA -0.635 57.581 58.200 0.027 0.000 1.014 180 S CB 0.093 63.256 63.200 -0.062 0.000 1.071 180 S HN 0.775 nan 8.310 nan 0.000 0.478 181 H N 1.432 120.561 119.070 0.098 0.000 2.489 181 H HA 0.776 5.332 4.556 0.001 0.000 0.343 181 H C -0.483 174.854 175.328 0.014 0.000 1.086 181 H CA -0.919 55.155 56.048 0.044 0.000 1.198 181 H CB 0.989 30.792 29.762 0.069 0.000 1.490 181 H HN 0.509 nan 8.280 nan 0.000 0.504 182 R N 4.292 124.832 120.500 0.067 0.000 2.451 182 R HA 0.423 4.763 4.340 0.001 0.000 0.307 182 R C -1.159 175.188 176.300 0.079 0.000 0.965 182 R CA -0.860 55.264 56.100 0.041 0.000 0.865 182 R CB 0.859 31.160 30.300 0.002 0.000 1.174 182 R HN 0.907 nan 8.270 nan 0.000 0.455 183 I N 4.197 124.827 120.570 0.100 0.000 2.474 183 I HA 0.609 4.780 4.170 0.001 0.000 0.294 183 I C -0.469 175.693 176.117 0.076 0.000 1.005 183 I CA -0.940 60.415 61.300 0.090 0.000 1.113 183 I CB 1.648 39.710 38.000 0.103 0.000 1.289 183 I HN 0.670 nan 8.210 nan 0.000 0.436 191 G N 1.863 110.737 108.800 0.125 0.000 2.422 191 G HA2 0.005 3.966 3.960 0.001 0.000 0.218 191 G HA3 0.005 3.966 3.960 0.001 0.000 0.218 191 G C 0.354 175.340 174.900 0.143 0.000 1.140 191 G CA 0.792 45.963 45.100 0.118 0.000 0.775 191 G HN 0.876 nan 8.290 nan 0.000 0.545 192 D N -0.731 119.756 120.400 0.146 0.000 2.443 192 D HA 0.344 4.984 4.640 0.001 0.000 0.239 192 D C -0.597 175.842 176.300 0.232 0.000 1.136 192 D CA -0.428 53.670 54.000 0.164 0.000 0.879 192 D CB 0.870 41.744 40.800 0.123 0.000 1.195 192 D HN 0.112 nan 8.370 nan 0.000 0.443 193 F N 1.316 121.292 119.950 0.043 0.000 2.628 193 F HA 0.456 4.983 4.527 0.001 0.000 0.309 193 F C -1.961 173.778 175.800 -0.101 0.000 1.108 193 F CA -1.109 56.883 58.000 -0.014 0.000 0.971 193 F CB 1.757 40.771 39.000 0.022 0.000 1.279 193 F HN 0.364 nan 8.300 nan 0.000 0.441 194 V N 5.220 124.385 119.914 -1.248 0.000 2.577 194 V HA 0.691 4.811 4.120 0.001 0.000 0.303 194 V C -2.072 173.102 176.094 -1.533 0.000 1.042 194 V CA 0.028 61.655 62.300 -1.123 0.000 0.872 194 V CB 1.590 33.076 31.823 -0.563 0.000 0.998 194 V HN 0.874 nan 8.190 nan 0.000 0.423 195 D N 4.670 124.297 120.400 -1.289 0.000 2.661 195 D HA 0.618 5.259 4.640 0.001 0.000 0.228 195 D C -1.740 174.306 176.300 -0.424 0.000 1.183 195 D CA -0.074 53.421 54.000 -0.841 0.000 0.844 195 D CB 2.180 42.835 40.800 -0.241 0.000 1.555 195 D HN 0.666 nan 8.370 nan 0.000 0.453 196 Y N 0.698 120.874 120.300 -0.207 0.000 2.307 196 Y HA 0.565 5.115 4.550 0.001 0.000 0.323 196 Y C -1.465 174.269 175.900 -0.275 0.000 1.100 196 Y CA -1.549 56.415 58.100 -0.226 0.000 1.140 196 Y CB 0.158 38.464 38.460 -0.257 0.000 1.159 196 Y HN 0.166 nan 8.280 nan 0.000 0.436 197 F N 1.538 121.418 119.950 -0.116 0.000 2.520 197 F HA 0.813 5.340 4.527 0.001 0.000 0.322 197 F C 0.080 175.824 175.800 -0.095 0.000 1.103 197 F CA -1.864 56.005 58.000 -0.219 0.000 0.926 197 F CB 1.496 40.383 39.000 -0.188 0.000 1.154 197 F HN 0.618 nan 8.300 nan 0.000 0.453 198 R N 1.680 122.213 120.500 0.055 0.000 2.679 198 R HA 0.593 4.934 4.340 0.001 0.000 0.268 198 R C -1.479 174.874 176.300 0.088 0.000 1.044 198 R CA -0.591 55.575 56.100 0.110 0.000 1.105 198 R CB 0.776 31.213 30.300 0.229 0.000 0.989 198 R HN 0.595 nan 8.270 nan 0.000 0.447 199 V N 2.973 122.897 119.914 0.016 0.000 2.487 199 V HA 0.082 4.203 4.120 0.001 0.000 0.298 199 V C -0.384 175.729 176.094 0.032 0.000 1.028 199 V CA -0.005 62.294 62.300 -0.001 0.000 0.860 199 V CB 1.238 32.957 31.823 -0.172 0.000 0.991 199 V HN 1.105 nan 8.190 nan 0.000 0.427 200 D N 2.527 122.961 120.400 0.056 0.000 2.931 200 D HA -0.334 4.307 4.640 0.001 0.000 0.228 200 D C 0.595 176.932 176.300 0.061 0.000 1.180 200 D CA 1.729 55.764 54.000 0.059 0.000 0.784 200 D CB -1.428 39.408 40.800 0.060 0.000 1.093 200 D HN 0.957 nan 8.370 nan 0.000 0.421 201 E N -3.688 116.556 120.200 0.074 0.000 4.724 201 E HA -0.439 3.912 4.350 0.001 0.000 0.169 201 E C 1.863 178.511 176.600 0.080 0.000 1.223 201 E CA 2.742 59.194 56.400 0.086 0.000 2.386 201 E CB -1.755 27.988 29.700 0.072 0.000 1.790 201 E HN 0.660 nan 8.360 nan 0.000 0.449 202 R N 1.056 121.594 120.500 0.064 0.000 2.090 202 R HA 0.214 4.554 4.340 0.001 0.000 0.228 202 R C 1.807 178.145 176.300 0.063 0.000 1.110 202 R CA 2.214 58.349 56.100 0.059 0.000 0.973 202 R CB -1.115 29.215 30.300 0.051 0.000 0.869 202 R HN 0.464 nan 8.270 nan 0.000 0.440 203 R N 0.573 121.105 120.500 0.053 0.000 2.255 203 R HA 0.651 4.991 4.340 0.001 0.000 0.326 203 R C -0.797 175.519 176.300 0.027 0.000 0.986 203 R CA -0.187 55.937 56.100 0.039 0.000 0.847 203 R CB 0.546 30.852 30.300 0.010 0.000 1.111 203 R HN 0.272 nan 8.270 nan 0.000 0.452 204 V N 1.779 121.738 119.914 0.076 0.000 2.398 204 V HA 0.780 4.900 4.120 0.001 0.000 0.286 204 V C 0.400 176.548 176.094 0.089 0.000 1.026 204 V CA -0.822 61.542 62.300 0.106 0.000 0.868 204 V CB 1.475 33.436 31.823 0.230 0.000 0.982 204 V HN 1.108 nan 8.190 nan 0.000 0.443 205 A N 5.482 128.264 122.820 -0.064 0.000 2.337 205 A HA 1.017 5.337 4.320 0.001 0.000 0.329 205 A C -0.897 176.737 177.584 0.082 0.000 1.146 205 A CA -0.431 51.547 52.037 -0.099 0.000 0.800 205 A CB 1.090 19.799 19.000 -0.485 0.000 1.220 205 A HN 1.111 nan 8.150 nan 0.000 0.472 206 F N -0.123 119.827 119.950 0.000 0.000 2.645 206 F HA 0.832 5.360 4.527 0.001 0.000 0.310 206 F C -1.157 174.761 175.800 0.196 0.000 1.102 206 F CA -1.466 56.591 58.000 0.094 0.000 0.952 206 F CB 0.945 40.038 39.000 0.157 0.000 1.326 206 F HN 0.923 nan 8.300 nan 0.000 0.456 207 Y N 1.472 121.763 120.300 -0.015 0.000 2.677 207 Y HA 0.738 5.288 4.550 0.001 0.000 0.334 207 Y C -2.514 173.400 175.900 0.023 0.000 1.196 207 Y CA -1.710 56.322 58.100 -0.114 0.000 1.059 207 Y CB 1.569 39.980 38.460 -0.083 0.000 1.315 207 Y HN 0.918 nan 8.280 nan 0.000 0.455 208 L N 3.296 124.615 121.223 0.160 0.000 2.462 208 L HA 0.868 5.208 4.340 0.001 0.000 0.255 208 L C -0.623 176.394 176.870 0.244 0.000 1.076 208 L CA -0.763 54.124 54.840 0.079 0.000 0.920 208 L CB 0.451 42.549 42.059 0.064 0.000 1.214 208 L HN 0.963 nan 8.230 nan 0.000 0.472 209 A N 2.261 125.324 122.820 0.406 0.000 2.440 209 A HA 0.443 4.764 4.320 0.001 0.000 0.251 209 A C -0.191 177.530 177.584 0.228 0.000 1.089 209 A CA -0.088 52.170 52.037 0.369 0.000 0.779 209 A CB 0.120 19.427 19.000 0.512 0.000 1.022 209 A HN 0.643 nan 8.150 nan 0.000 0.492 210 D N 2.540 123.041 120.400 0.168 0.000 2.441 210 D HA 0.335 4.975 4.640 0.001 0.000 0.287 210 D C -0.465 175.884 176.300 0.083 0.000 1.198 210 D CA -0.197 53.878 54.000 0.126 0.000 0.894 210 D CB 0.684 41.553 40.800 0.114 0.000 1.070 210 D HN 0.195 nan 8.370 nan 0.000 0.499 211 V N 2.372 122.336 119.914 0.083 0.000 2.617 211 V HA 0.042 4.163 4.120 0.001 0.000 0.304 211 V C 1.101 177.182 176.094 -0.021 0.000 1.040 211 V CA -0.152 62.163 62.300 0.025 0.000 1.149 211 V CB 0.546 32.399 31.823 0.050 0.000 0.914 211 V HN 0.608 nan 8.190 nan 0.000 0.487 212 S N 4.164 119.779 115.700 -0.142 0.000 2.572 212 S HA 0.579 5.050 4.470 0.001 0.000 0.279 212 S C 0.550 175.119 174.600 -0.052 0.000 1.341 212 S CA 0.066 58.163 58.200 -0.172 0.000 1.043 212 S CB 0.905 63.820 63.200 -0.475 0.000 0.887 212 S HN 2.232 nan 8.310 nan 0.000 0.516 213 G N 1.449 110.255 108.800 0.011 0.000 2.760 213 G HA2 0.168 4.129 3.960 0.001 0.000 0.246 213 G HA3 0.168 4.129 3.960 0.001 0.000 0.246 213 G C -0.714 174.236 174.900 0.084 0.000 1.359 213 G CA -0.034 45.074 45.100 0.015 0.000 0.861 213 G HN 2.169 nan 8.290 nan 0.000 0.541 214 H N -2.060 117.028 119.070 0.031 0.000 3.008 214 H HA 0.901 5.458 4.556 0.001 0.000 0.354 214 H C 0.497 175.844 175.328 0.032 0.000 1.252 214 H CA 0.044 56.114 56.048 0.036 0.000 1.117 214 H CB 1.469 31.253 29.762 0.037 0.000 1.857 214 H HN 2.635 nan 8.280 nan 0.000 0.547 215 G N -0.572 108.321 108.800 0.155 0.000 2.483 215 G HA2 0.190 4.150 3.960 0.001 0.000 0.521 215 G HA3 0.190 4.150 3.960 0.001 0.000 0.521 215 G C 0.744 175.676 174.900 0.053 0.000 1.278 215 G CA 0.107 45.262 45.100 0.091 0.000 0.965 215 G HN 1.365 nan 8.290 nan 0.000 0.504 216 A N -1.017 121.817 122.820 0.024 0.000 1.933 216 A HA 0.311 4.631 4.320 0.001 0.000 0.218 216 A C 3.049 180.653 177.584 0.033 0.000 1.175 216 A CA 3.427 55.477 52.037 0.022 0.000 0.628 216 A CB -1.229 17.746 19.000 -0.042 0.000 0.814 216 A HN 2.515 nan 8.150 nan 0.000 0.444 217 S N -0.244 115.439 115.700 -0.027 0.000 2.368 217 S HA 0.019 4.490 4.470 0.001 0.000 0.225 217 S C 2.341 176.993 174.600 0.086 0.000 1.030 217 S CA 2.355 60.553 58.200 -0.002 0.000 0.999 217 S CB -0.888 62.276 63.200 -0.059 0.000 0.844 217 S HN 0.902 nan 8.310 nan 0.000 0.459 218 S N 1.123 116.850 115.700 0.045 0.000 2.368 218 S HA 0.396 4.867 4.470 0.001 0.000 0.224 218 S C 2.204 176.856 174.600 0.087 0.000 1.029 218 S CA 1.649 59.882 58.200 0.055 0.000 0.988 218 S CB -0.614 62.613 63.200 0.046 0.000 0.838 218 S HN 1.026 nan 8.310 nan 0.000 0.462 219 A N -0.863 122.021 122.820 0.105 0.000 2.209 219 A HA 0.379 4.699 4.320 0.001 0.000 0.212 219 A C 1.581 179.237 177.584 0.121 0.000 1.158 219 A CA 0.480 52.575 52.037 0.097 0.000 0.742 219 A CB -0.517 18.542 19.000 0.098 0.000 0.790 219 A HN 0.514 nan 8.150 nan 0.000 0.472 220 F N -0.912 119.018 119.950 -0.035 0.000 2.743 220 F HA 0.096 4.623 4.527 0.001 0.000 0.297 220 F C 1.854 177.624 175.800 -0.050 0.000 1.131 220 F CA 0.605 58.577 58.000 -0.048 0.000 1.426 220 F CB 0.481 39.455 39.000 -0.044 0.000 1.116 220 F HN 0.055 nan 8.300 nan 0.000 0.583 221 V N -1.748 118.201 119.914 0.058 0.000 2.685 221 V HA -0.141 3.980 4.120 0.001 0.000 0.244 221 V C 2.336 178.407 176.094 -0.039 0.000 1.054 221 V CA 1.896 64.197 62.300 0.001 0.000 1.076 221 V CB -0.366 31.476 31.823 0.031 0.000 0.725 221 V HN 0.310 nan 8.190 nan 0.000 0.467 222 T N -0.585 113.949 114.554 -0.034 0.000 2.867 222 T HA -0.142 4.209 4.350 0.001 0.000 0.268 222 T C 1.901 176.472 174.700 -0.215 0.000 1.057 222 T CA 1.681 63.738 62.100 -0.072 0.000 1.136 222 T CB -0.013 68.830 68.868 -0.041 0.000 0.874 222 T HN 0.224 nan 8.240 nan 0.000 0.466 223 V N 1.032 120.806 119.914 -0.232 0.000 2.515 223 V HA 0.023 4.143 4.120 0.001 0.000 0.250 223 V C 2.218 178.187 176.094 -0.209 0.000 1.058 223 V CA 1.675 63.808 62.300 -0.279 0.000 1.064 223 V CB -0.360 31.269 31.823 -0.324 0.000 0.675 223 V HN 0.538 nan 8.190 nan 0.000 0.461 224 L N -0.389 120.724 121.223 -0.185 0.000 2.131 224 L HA 0.060 4.401 4.340 0.001 0.000 0.206 224 L C 2.100 178.990 176.870 0.034 0.000 1.087 224 L CA 2.053 56.835 54.840 -0.096 0.000 0.767 224 L CB -0.684 41.302 42.059 -0.122 0.000 0.917 224 L HN 0.385 nan 8.230 nan 0.000 0.441 225 L N 0.231 121.452 121.223 -0.003 0.000 2.012 225 L HA -0.244 4.097 4.340 0.001 0.000 0.210 225 L C 2.567 179.477 176.870 0.068 0.000 1.073 225 L CA 2.276 57.137 54.840 0.035 0.000 0.748 225 L CB -0.868 41.222 42.059 0.051 0.000 0.891 225 L HN 0.407 nan 8.230 nan 0.000 0.431 226 K N -1.293 119.135 120.400 0.046 0.000 2.097 226 K HA -0.201 4.119 4.320 0.001 0.000 0.206 226 K C 1.146 177.780 176.600 0.058 0.000 1.049 226 K CA 0.696 57.033 56.287 0.083 0.000 0.933 226 K CB -0.306 32.167 32.500 -0.044 0.000 0.717 226 K HN 0.228 nan 8.250 nan 0.000 0.442 230 T N 2.019 116.513 114.554 -0.099 0.000 2.720 230 T HA -0.059 4.291 4.350 0.001 0.000 0.268 230 T C 1.952 176.478 174.700 -0.290 0.000 1.037 230 T CA 1.900 63.812 62.100 -0.313 0.000 1.144 230 T CB -0.335 68.308 68.868 -0.374 0.000 0.864 230 T HN 0.385 nan 8.240 nan 0.000 0.444 231 R N 1.361 121.628 120.500 -0.389 0.000 2.081 231 R HA 0.097 4.437 4.340 0.001 0.000 0.235 231 R C 2.235 178.378 176.300 -0.263 0.000 1.131 231 R CA 1.390 57.238 56.100 -0.420 0.000 0.960 231 R CB -1.222 28.699 30.300 -0.632 0.000 0.856 231 R HN 0.406 nan 8.270 nan 0.000 0.436 232 L N 0.054 121.126 121.223 -0.252 0.000 2.013 232 L HA -0.220 4.121 4.340 0.001 0.000 0.212 232 L C 2.339 179.185 176.870 -0.040 0.000 1.073 232 L CA 1.353 56.070 54.840 -0.206 0.000 0.753 232 L CB -0.603 41.322 42.059 -0.223 0.000 0.890 232 L HN 0.231 nan 8.230 nan 0.000 0.432 233 L N -0.819 120.451 121.223 0.078 0.000 2.042 233 L HA -0.273 4.067 4.340 0.001 0.000 0.210 233 L C 2.851 179.737 176.870 0.026 0.000 1.076 233 L CA 2.522 57.450 54.840 0.147 0.000 0.749 233 L CB -0.944 41.241 42.059 0.210 0.000 0.893 233 L HN 0.391 nan 8.230 nan 0.000 0.432 234 Y N -1.325 118.939 120.300 -0.060 0.000 2.293 234 Y HA -0.191 4.360 4.550 0.001 0.000 0.291 234 Y C 2.449 178.308 175.900 -0.069 0.000 1.137 234 Y CA 1.770 59.821 58.100 -0.081 0.000 1.202 234 Y CB -0.847 37.530 38.460 -0.139 0.000 0.990 234 Y HN 0.411 nan 8.280 nan 0.000 0.537 235 E N 0.917 121.065 120.200 -0.086 0.000 2.077 235 E HA -0.092 4.259 4.350 0.001 0.000 0.193 235 E C 1.331 177.904 176.600 -0.046 0.000 0.989 235 E CA 0.795 57.149 56.400 -0.078 0.000 0.800 235 E CB -0.187 29.446 29.700 -0.111 0.000 0.746 235 E HN 0.702 nan 8.360 nan 0.000 0.452 236 S N 0.611 116.294 115.700 -0.029 0.000 2.488 236 S HA 0.173 4.644 4.470 0.001 0.000 0.278 236 S C -0.115 174.486 174.600 0.002 0.000 1.259 236 S CA -0.561 57.634 58.200 -0.007 0.000 1.061 236 S CB 0.933 64.145 63.200 0.020 0.000 0.910 236 S HN 0.101 nan 8.310 nan 0.000 0.491 237 R N 3.218 123.717 120.500 -0.001 0.000 2.893 237 R HA 0.204 4.544 4.340 0.001 0.000 0.243 237 R C 1.502 177.809 176.300 0.011 0.000 1.481 237 R CA 0.120 56.221 56.100 0.001 0.000 1.250 237 R CB -0.304 29.994 30.300 -0.003 0.000 1.213 237 R HN 1.019 nan 8.270 nan 0.000 0.609 238 R N -0.154 120.358 120.500 0.019 0.000 1.206 238 R HA -0.433 3.908 4.340 0.001 0.000 0.020 238 R C 0.429 176.749 176.300 0.034 0.000 0.960 238 R CA 2.327 58.444 56.100 0.028 0.000 1.963 238 R CB -1.464 28.848 30.300 0.021 0.000 0.163 238 R HN 0.395 nan 8.270 nan 0.000 0.724 239 N N 2.264 120.979 118.700 0.026 0.000 2.120 239 N HA 0.120 4.861 4.740 0.001 0.000 0.188 239 N C 1.169 176.696 175.510 0.029 0.000 1.024 239 N CA 2.161 55.227 53.050 0.027 0.000 0.852 239 N CB -0.301 38.196 38.487 0.018 0.000 1.003 239 N HN 0.911 nan 8.380 nan 0.000 0.424 240 G N -1.226 107.587 108.800 0.022 0.000 2.814 240 G HA2 -0.260 3.701 3.960 0.001 0.000 0.677 240 G HA3 -0.260 3.701 3.960 0.001 0.000 0.677 240 G C 0.758 175.657 174.900 -0.000 0.000 1.429 240 G CA 0.062 45.170 45.100 0.014 0.000 0.868 240 G HN 0.154 nan 8.290 nan 0.000 0.553 241 T N 0.089 114.633 114.554 -0.017 0.000 2.788 241 T HA 0.114 4.465 4.350 0.001 0.000 0.268 241 T C 1.118 175.807 174.700 -0.019 0.000 1.044 241 T CA 2.273 64.360 62.100 -0.023 0.000 1.139 241 T CB -0.457 68.388 68.868 -0.039 0.000 0.867 241 T HN 1.377 nan 8.240 nan 0.000 0.454 242 L N -1.578 119.633 121.223 -0.021 0.000 2.309 242 L HA 0.652 4.992 4.340 0.001 0.000 0.261 242 L C -2.285 174.593 176.870 0.012 0.000 1.021 242 L CA -2.184 52.649 54.840 -0.012 0.000 0.823 242 L CB 0.097 42.136 42.059 -0.033 0.000 1.366 242 L HN -0.320 nan 8.230 nan 0.000 0.423 243 P HA -0.001 nan 4.420 nan 0.000 0.219 243 P C -0.435 176.902 177.300 0.062 0.000 1.154 243 P CA 0.821 63.944 63.100 0.039 0.000 0.826 243 P CB 0.236 31.955 31.700 0.031 0.000 0.795 244 E N -0.188 120.045 120.200 0.055 0.000 2.113 244 E HA 0.285 4.636 4.350 0.001 0.000 0.273 244 E C -0.947 175.713 176.600 0.102 0.000 0.924 244 E CA -1.174 55.278 56.400 0.086 0.000 0.764 244 E CB 0.678 30.416 29.700 0.062 0.000 1.104 244 E HN -0.073 nan 8.360 nan 0.000 0.406 245 F N 3.869 123.828 119.950 0.016 0.000 2.602 245 F HA 0.018 4.546 4.527 0.001 0.000 0.367 245 F C 0.191 175.996 175.800 0.008 0.000 1.126 245 F CA 0.349 58.356 58.000 0.012 0.000 1.321 245 F CB 0.670 39.681 39.000 0.018 0.000 1.094 245 F HN 0.439 nan 8.300 nan 0.000 0.594 246 K N 6.309 126.548 120.400 -0.270 0.000 2.450 246 K HA 0.411 4.731 4.320 0.001 0.000 0.257 246 K C -2.823 173.736 176.600 -0.069 0.000 0.953 246 K CA -1.771 54.459 56.287 -0.096 0.000 0.844 246 K CB 1.932 34.352 32.500 -0.134 0.000 1.103 246 K HN 0.206 nan 8.250 nan 0.000 0.429 247 P HA -0.215 nan 4.420 nan 0.000 0.216 247 P C 1.354 178.676 177.300 0.037 0.000 1.153 247 P CA 1.326 64.504 63.100 0.130 0.000 0.848 247 P CB 0.189 31.958 31.700 0.114 0.000 0.787 248 S N -0.359 115.344 115.700 0.005 0.000 2.382 248 S HA -0.164 4.307 4.470 0.001 0.000 0.228 248 S C 1.784 176.374 174.600 -0.017 0.000 1.027 248 S CA 1.093 59.291 58.200 -0.003 0.000 0.991 248 S CB -1.046 62.150 63.200 -0.007 0.000 0.823 248 S HN 0.104 nan 8.310 nan 0.000 0.469 249 E N 0.997 121.166 120.200 -0.052 0.000 2.299 249 E HA 0.089 4.440 4.350 0.001 0.000 0.193 249 E C 2.273 178.836 176.600 -0.062 0.000 0.998 249 E CA 0.522 56.883 56.400 -0.066 0.000 0.851 249 E CB -0.424 29.211 29.700 -0.108 0.000 0.795 249 E HN 0.472 nan 8.360 nan 0.000 0.492 250 V N 2.048 121.922 119.914 -0.066 0.000 2.295 250 V HA -0.263 3.857 4.120 0.001 0.000 0.246 250 V C 2.480 178.577 176.094 0.005 0.000 1.049 250 V CA 1.856 64.143 62.300 -0.022 0.000 1.024 250 V CB -0.736 31.126 31.823 0.065 0.000 0.648 250 V HN 0.258 nan 8.190 nan 0.000 0.447 251 L N 0.429 121.646 121.223 -0.010 0.000 2.275 251 L HA 0.113 4.454 4.340 0.001 0.000 0.215 251 L C 2.289 179.126 176.870 -0.056 0.000 1.119 251 L CA 2.102 56.926 54.840 -0.027 0.000 0.790 251 L CB -1.453 40.599 42.059 -0.012 0.000 0.919 251 L HN 0.101 nan 8.230 nan 0.000 0.443 252 A N -0.219 122.570 122.820 -0.053 0.000 1.872 252 A HA -0.188 4.132 4.320 0.001 0.000 0.214 252 A C 2.299 179.835 177.584 -0.080 0.000 1.187 252 A CA 1.407 53.381 52.037 -0.105 0.000 0.614 252 A CB -1.067 17.893 19.000 -0.067 0.000 0.826 252 A HN 0.688 nan 8.150 nan 0.000 0.442 253 H N -0.342 118.668 119.070 -0.100 0.000 2.319 253 H HA -0.140 4.416 4.556 0.001 0.000 0.299 253 H C 1.687 176.971 175.328 -0.074 0.000 1.092 253 H CA 2.252 58.252 56.048 -0.080 0.000 1.302 253 H CB -0.222 29.499 29.762 -0.068 0.000 1.373 253 H HN 0.342 nan 8.280 nan 0.000 0.497 254 I N 0.975 121.544 120.570 -0.002 0.000 2.208 254 I HA -0.296 3.875 4.170 0.001 0.000 0.245 254 I C 2.491 178.536 176.117 -0.120 0.000 1.097 254 I CA 1.418 62.685 61.300 -0.054 0.000 1.363 254 I CB -0.864 37.121 38.000 -0.024 0.000 1.051 254 I HN 0.464 nan 8.210 nan 0.000 0.413 255 N N 1.512 120.125 118.700 -0.146 0.000 2.000 255 N HA -0.223 4.517 4.740 0.001 0.000 0.198 255 N C 2.034 177.427 175.510 -0.195 0.000 1.057 255 N CA 1.890 54.822 53.050 -0.197 0.000 0.858 255 N CB -0.225 38.052 38.487 -0.349 0.000 1.057 255 N HN 0.257 nan 8.380 nan 0.000 0.423 256 R N -0.518 119.849 120.500 -0.223 0.000 2.200 256 R HA -0.036 4.305 4.340 0.001 0.000 0.234 256 R C 2.212 178.415 176.300 -0.160 0.000 1.127 256 R CA 1.088 57.082 56.100 -0.176 0.000 0.989 256 R CB -0.526 29.678 30.300 -0.159 0.000 0.869 256 R HN 0.362 nan 8.270 nan 0.000 0.459 257 G N 0.729 109.404 108.800 -0.209 0.000 2.430 257 G HA2 -0.138 3.822 3.960 0.001 0.000 0.216 257 G HA3 -0.138 3.822 3.960 0.001 0.000 0.216 257 G C 1.350 176.189 174.900 -0.101 0.000 1.146 257 G CA 0.097 45.086 45.100 -0.185 0.000 0.793 257 G HN 0.141 nan 8.290 nan 0.000 0.537 258 L N 0.006 121.178 121.223 -0.084 0.000 2.395 258 L HA 0.204 4.544 4.340 0.001 0.000 0.218 258 L C 2.491 179.345 176.870 -0.027 0.000 1.130 258 L CA 0.213 55.028 54.840 -0.041 0.000 0.826 258 L CB -0.149 41.896 42.059 -0.023 0.000 0.941 258 L HN 0.205 nan 8.230 nan 0.000 0.451 259 I N -0.323 120.222 120.570 -0.042 0.000 2.494 259 I HA -0.171 4.000 4.170 0.001 0.000 0.250 259 I C 2.352 178.454 176.117 -0.024 0.000 1.112 259 I CA 0.512 61.798 61.300 -0.023 0.000 1.438 259 I CB -0.252 37.733 38.000 -0.024 0.000 1.111 259 I HN 0.277 nan 8.210 nan 0.000 0.431 260 N N 1.455 120.130 118.700 -0.041 0.000 2.036 260 N HA -0.149 4.592 4.740 0.001 0.000 0.195 260 N C 0.738 176.233 175.510 -0.024 0.000 1.037 260 N CA 1.906 54.934 53.050 -0.035 0.000 0.855 260 N CB -0.414 38.042 38.487 -0.052 0.000 1.033 260 N HN 0.330 nan 8.380 nan 0.000 0.423 261 T N -1.606 112.933 114.554 -0.025 0.000 2.767 261 T HA 0.286 4.636 4.350 0.001 0.000 0.288 261 T C 0.097 174.795 174.700 -0.004 0.000 0.963 261 T CA -0.880 61.211 62.100 -0.015 0.000 1.019 261 T CB 1.532 70.388 68.868 -0.019 0.000 0.923 261 T HN 0.022 nan 8.240 nan 0.000 0.468 262 K N 3.008 123.409 120.400 0.002 0.000 2.199 262 K HA 0.196 4.516 4.320 0.001 0.000 0.226 262 K C 0.515 177.125 176.600 0.016 0.000 1.237 262 K CA -0.602 55.690 56.287 0.009 0.000 1.170 262 K CB -1.149 31.355 32.500 0.007 0.000 1.418 262 K HN 0.533 nan 8.250 nan 0.000 0.255 263 L N 1.064 122.299 121.223 0.019 0.000 2.179 263 L HA 0.165 4.505 4.340 0.001 0.000 0.208 263 L C 1.551 178.437 176.870 0.027 0.000 1.096 263 L CA 1.549 56.406 54.840 0.029 0.000 0.779 263 L CB -0.608 41.468 42.059 0.028 0.000 0.922 263 L HN 0.835 nan 8.230 nan 0.000 0.443 264 G N -1.316 107.502 108.800 0.030 0.000 2.160 264 G HA2 -0.246 3.715 3.960 0.001 0.000 0.251 264 G HA3 -0.246 3.715 3.960 0.001 0.000 0.251 264 G C 0.262 175.193 174.900 0.052 0.000 1.008 264 G CA 0.634 45.756 45.100 0.037 0.000 0.724 264 G HN 0.651 nan 8.290 nan 0.000 0.514 265 K N 0.706 121.137 120.400 0.051 0.000 2.443 265 K HA 0.749 5.070 4.320 0.001 0.000 0.252 265 K C -0.119 176.519 176.600 0.065 0.000 0.933 265 K CA -0.208 56.102 56.287 0.038 0.000 0.792 265 K CB 0.864 33.361 32.500 -0.005 0.000 1.185 265 K HN 1.181 nan 8.250 nan 0.000 0.425 266 H N 0.012 119.107 119.070 0.043 0.000 2.467 266 H HA 0.726 5.282 4.556 0.001 0.000 0.326 266 H C -1.103 174.265 175.328 0.066 0.000 1.094 266 H CA -0.877 55.199 56.048 0.048 0.000 1.253 266 H CB 1.133 30.926 29.762 0.052 0.000 1.439 266 H HN 0.210 nan 8.280 nan 0.000 0.479 267 V N 4.117 124.072 119.914 0.068 0.000 2.513 267 V HA 0.348 4.468 4.120 0.001 0.000 0.299 267 V C 0.587 176.751 176.094 0.118 0.000 1.035 267 V CA -0.451 61.876 62.300 0.045 0.000 0.889 267 V CB 1.604 33.453 31.823 0.043 0.000 0.988 267 V HN 1.108 nan 8.190 nan 0.000 0.440 271 G N 0.712 109.500 108.800 -0.020 0.000 2.356 271 G HA2 0.727 4.688 3.960 0.001 0.000 0.298 271 G HA3 0.727 4.688 3.960 0.001 0.000 0.298 271 G C -0.131 174.681 174.900 -0.145 0.000 1.145 271 G CA -0.183 44.855 45.100 -0.103 0.000 0.850 271 G HN 0.651 nan 8.290 nan 0.000 0.487 272 G N -0.695 107.890 108.800 -0.358 0.000 2.734 272 G HA2 0.518 4.479 3.960 0.001 0.000 0.293 272 G HA3 0.518 4.479 3.960 0.001 0.000 0.293 272 G C -1.569 173.326 174.900 -0.007 0.000 1.422 272 G CA -0.398 44.611 45.100 -0.151 0.000 1.177 272 G HN 1.071 nan 8.290 nan 0.000 0.565 273 V N 4.800 124.786 119.914 0.120 0.000 2.370 273 V HA 0.674 4.795 4.120 0.001 0.000 0.283 273 V C -0.107 176.094 176.094 0.179 0.000 1.023 273 V CA -1.021 61.349 62.300 0.118 0.000 0.857 273 V CB 0.959 32.813 31.823 0.050 0.000 0.985 273 V HN 0.703 nan 8.190 nan 0.000 0.443 274 I N 6.049 126.744 120.570 0.209 0.000 2.306 274 I HA 0.433 4.604 4.170 0.001 0.000 0.288 274 I C -0.386 175.808 176.117 0.129 0.000 1.036 274 I CA -0.438 60.972 61.300 0.184 0.000 1.221 274 I CB 0.939 39.068 38.000 0.215 0.000 1.385 274 I HN 0.632 nan 8.210 nan 0.000 0.472 275 D N 6.901 127.364 120.400 0.106 0.000 2.325 275 D HA 0.160 4.801 4.640 0.001 0.000 0.251 275 D C 0.909 177.256 176.300 0.079 0.000 1.196 275 D CA -0.017 54.033 54.000 0.084 0.000 0.866 275 D CB 1.233 42.079 40.800 0.077 0.000 1.101 275 D HN 0.575 nan 8.370 nan 0.000 0.476 276 L N 3.339 124.604 121.223 0.071 0.000 2.270 276 L HA -0.024 4.317 4.340 0.001 0.000 0.210 276 L C 2.216 179.114 176.870 0.047 0.000 1.104 276 L CA 0.408 55.284 54.840 0.060 0.000 0.804 276 L CB -0.279 41.811 42.059 0.051 0.000 0.937 276 L HN 0.544 nan 8.230 nan 0.000 0.450 277 E N 1.080 121.307 120.200 0.045 0.000 2.106 277 E HA -0.217 4.133 4.350 0.001 0.000 0.192 277 E C 1.493 178.115 176.600 0.037 0.000 0.984 277 E CA 1.092 57.514 56.400 0.037 0.000 0.806 277 E CB -0.108 29.614 29.700 0.037 0.000 0.750 277 E HN 0.427 nan 8.360 nan 0.000 0.458 278 K N -0.005 120.421 120.400 0.043 0.000 2.358 278 K HA 0.074 4.394 4.320 0.001 0.000 0.197 278 K C 0.175 176.802 176.600 0.045 0.000 1.025 278 K CA 0.159 56.470 56.287 0.041 0.000 1.104 278 K CB 0.291 32.816 32.500 0.042 0.000 0.855 278 K HN -0.003 nan 8.250 nan 0.000 0.531 279 N N 1.737 120.468 118.700 0.053 0.000 2.735 279 N HA -0.165 4.575 4.740 0.001 0.000 0.248 279 N C -1.424 174.123 175.510 0.062 0.000 1.083 279 N CA 0.732 53.819 53.050 0.062 0.000 0.703 279 N CB -1.197 37.323 38.487 0.054 0.000 1.005 279 N HN 0.178 nan 8.380 nan 0.000 0.550 280 S N -0.014 115.725 115.700 0.065 0.000 2.500 280 S HA 0.697 5.168 4.470 0.001 0.000 0.301 280 S C -0.877 173.774 174.600 0.085 0.000 1.092 280 S CA -0.858 57.380 58.200 0.064 0.000 1.030 280 S CB 1.163 64.396 63.200 0.056 0.000 1.031 280 S HN 0.339 nan 8.310 nan 0.000 0.483 281 L N 4.804 126.081 121.223 0.091 0.000 2.313 281 L HA 0.684 5.024 4.340 0.001 0.000 0.283 281 L C -0.599 176.375 176.870 0.174 0.000 1.013 281 L CA 0.267 55.192 54.840 0.142 0.000 0.816 281 L CB 1.683 43.819 42.059 0.127 0.000 1.236 281 L HN 0.659 nan 8.230 nan 0.000 0.419 282 T N 5.965 120.620 114.554 0.168 0.000 2.809 282 T HA 0.519 4.869 4.350 0.001 0.000 0.296 282 T C -0.931 173.864 174.700 0.159 0.000 1.015 282 T CA -0.111 62.057 62.100 0.113 0.000 0.954 282 T CB 0.193 69.106 68.868 0.075 0.000 0.950 282 T HN 0.528 nan 8.240 nan 0.000 0.450 283 Y N 0.331 120.653 120.300 0.037 0.000 2.630 283 Y HA 0.870 5.421 4.550 0.001 0.000 0.337 283 Y C -0.267 175.643 175.900 0.017 0.000 1.051 283 Y CA -1.563 56.544 58.100 0.012 0.000 1.121 283 Y CB 1.647 40.111 38.460 0.006 0.000 1.299 283 Y HN 0.448 nan 8.280 nan 0.000 0.498 284 S N 2.359 118.132 115.700 0.122 0.000 2.706 284 S HA 0.474 4.944 4.470 0.001 0.000 0.270 284 S C -1.449 173.233 174.600 0.137 0.000 1.163 284 S CA -0.719 57.508 58.200 0.045 0.000 1.042 284 S CB 0.151 63.355 63.200 0.007 0.000 1.079 284 S HN 0.627 nan 8.310 nan 0.000 0.474 285 I N 4.431 125.106 120.570 0.176 0.000 2.683 285 I HA 0.117 4.288 4.170 0.001 0.000 0.286 285 I C 1.916 178.109 176.117 0.126 0.000 1.175 285 I CA 0.643 62.044 61.300 0.168 0.000 1.429 285 I CB 0.067 38.176 38.000 0.182 0.000 1.371 285 I HN 0.901 nan 8.210 nan 0.000 0.569 286 G N 4.439 113.310 108.800 0.119 0.000 2.422 286 G HA2 0.072 4.033 3.960 0.001 0.000 0.218 286 G HA3 0.072 4.033 3.960 0.001 0.000 0.218 286 G C 1.049 176.032 174.900 0.138 0.000 1.146 286 G CA 1.009 46.175 45.100 0.111 0.000 0.769 286 G HN 0.958 nan 8.290 nan 0.000 0.547 287 G N -1.488 107.406 108.800 0.158 0.000 4.455 287 G HA2 -0.037 3.924 3.960 0.001 0.000 0.182 287 G HA3 -0.037 3.924 3.960 0.001 0.000 0.182 287 G C -0.076 174.961 174.900 0.229 0.000 1.631 287 G CA 0.291 45.499 45.100 0.180 0.000 0.878 287 G HN 0.650 nan 8.290 nan 0.000 0.295 288 H N 1.142 120.289 119.070 0.128 0.000 2.791 288 H HA 0.781 5.338 4.556 0.001 0.000 0.272 288 H C -1.019 174.389 175.328 0.133 0.000 1.188 288 H CA -0.623 55.500 56.048 0.125 0.000 1.436 288 H CB 0.206 30.047 29.762 0.130 0.000 1.467 288 H HN 0.227 nan 8.280 nan 0.000 0.500 289 L N 4.466 125.616 121.223 -0.122 0.000 2.415 289 L HA 0.451 4.792 4.340 0.001 0.000 0.256 289 L C -2.218 174.616 176.870 -0.060 0.000 1.010 289 L CA -2.372 52.407 54.840 -0.102 0.000 0.826 289 L CB 1.704 43.792 42.059 0.047 0.000 1.405 289 L HN 0.583 nan 8.230 nan 0.000 0.410 290 P HA 0.105 nan 4.420 nan 0.000 0.261 290 P C -0.083 177.332 177.300 0.192 0.000 1.203 290 P CA -0.461 62.683 63.100 0.073 0.000 0.767 290 P CB 0.097 31.824 31.700 0.045 0.000 0.785 291 L N 5.912 127.344 121.223 0.348 0.000 2.613 291 L HA -0.069 4.272 4.340 0.001 0.000 0.304 291 L C -1.617 175.309 176.870 0.094 0.000 1.266 291 L CA -0.131 55.004 54.840 0.493 0.000 0.868 291 L CB -0.922 41.977 42.059 1.400 0.000 1.111 291 L HN 0.317 nan 8.230 nan 0.000 0.515 292 P HA 0.143 nan 4.420 nan 0.000 0.275 292 P C -0.720 176.373 177.300 -0.344 0.000 1.228 292 P CA -0.350 62.678 63.100 -0.118 0.000 0.786 292 P CB 1.062 32.708 31.700 -0.091 0.000 0.927 293 V N 4.212 123.987 119.914 -0.233 0.000 2.313 293 V HA 0.151 4.272 4.120 0.001 0.000 0.278 293 V C 0.497 176.542 176.094 -0.082 0.000 1.017 293 V CA -0.693 61.467 62.300 -0.234 0.000 0.823 293 V CB 0.855 32.615 31.823 -0.106 0.000 1.010 293 V HN 0.429 nan 8.190 nan 0.000 0.443 294 L N 4.981 126.153 121.223 -0.085 0.000 2.395 294 L HA 0.509 4.849 4.340 0.001 0.000 0.269 294 L C -0.708 176.211 176.870 0.081 0.000 1.133 294 L CA 0.215 55.042 54.840 -0.021 0.000 0.812 294 L CB 0.885 42.898 42.059 -0.077 0.000 1.125 294 L HN 0.566 nan 8.230 nan 0.000 0.452 295 F N 6.131 126.076 119.950 -0.007 0.000 2.676 295 F HA 0.537 5.065 4.527 0.001 0.000 0.371 295 F C -0.758 175.061 175.800 0.033 0.000 1.141 295 F CA -0.661 57.344 58.000 0.008 0.000 1.133 295 F CB 1.046 40.046 39.000 0.001 0.000 1.376 295 F HN 0.337 nan 8.300 nan 0.000 0.491 296 V N 1.819 121.665 119.914 -0.114 0.000 2.864 296 V HA 0.526 4.647 4.120 0.001 0.000 0.314 296 V C 0.309 176.296 176.094 -0.178 0.000 1.073 296 V CA -0.318 61.953 62.300 -0.049 0.000 0.956 296 V CB 1.653 33.471 31.823 -0.008 0.000 1.023 296 V HN 0.805 nan 8.190 nan 0.000 0.435 297 E N 1.139 121.291 120.200 -0.080 0.000 2.971 297 E HA -0.292 4.059 4.350 0.001 0.000 0.271 297 E C 1.169 177.678 176.600 -0.152 0.000 1.053 297 E CA 1.550 57.899 56.400 -0.085 0.000 0.817 297 E CB -1.854 27.801 29.700 -0.075 0.000 1.410 297 E HN 2.764 nan 8.360 nan 0.000 0.445 298 G N -1.890 106.733 108.800 -0.294 0.000 2.179 298 G HA2 -0.323 3.638 3.960 0.001 0.000 0.260 298 G HA3 -0.323 3.638 3.960 0.001 0.000 0.260 298 G C 0.255 174.754 174.900 -0.669 0.000 0.977 298 G CA 1.009 45.867 45.100 -0.403 0.000 0.641 298 G HN 1.368 nan 8.290 nan 0.000 0.533 299 Q N -0.478 118.971 119.800 -0.585 0.000 2.368 299 Q HA 0.923 5.264 4.340 0.001 0.000 0.263 299 Q C 0.196 175.930 176.000 -0.444 0.000 1.009 299 Q CA 0.612 56.174 55.803 -0.402 0.000 0.818 299 Q CB 1.144 29.763 28.738 -0.198 0.000 1.239 299 Q HN 2.169 nan 8.270 nan 0.000 0.464 300 A N 1.502 124.090 122.820 -0.386 0.000 2.511 300 A HA 0.668 4.989 4.320 0.001 0.000 0.242 300 A C 0.783 178.322 177.584 -0.075 0.000 1.069 300 A CA 0.565 52.493 52.037 -0.183 0.000 0.763 300 A CB 0.239 19.245 19.000 0.010 0.000 1.001 300 A HN 1.544 nan 8.150 nan 0.000 0.498 301 G N 0.919 109.690 108.800 -0.048 0.000 2.590 301 G HA2 0.512 4.472 3.960 0.001 0.000 0.310 301 G HA3 0.512 4.472 3.960 0.001 0.000 0.310 301 G C -0.903 174.012 174.900 0.025 0.000 1.347 301 G CA -0.419 44.688 45.100 0.011 0.000 0.963 301 G HN 0.570 nan 8.290 nan 0.000 0.494 302 Y N 0.645 120.947 120.300 0.004 0.000 2.379 302 Y HA 0.355 4.905 4.550 0.001 0.000 0.337 302 Y C 0.900 176.809 175.900 0.016 0.000 1.238 302 Y CA 0.317 58.426 58.100 0.015 0.000 1.405 302 Y CB 0.989 39.460 38.460 0.019 0.000 1.310 302 Y HN 0.206 nan 8.280 nan 0.000 0.569 303 L N 2.870 124.190 121.223 0.161 0.000 2.307 303 L HA 0.422 4.763 4.340 0.001 0.000 0.284 303 L C 0.249 177.254 176.870 0.225 0.000 1.023 303 L CA -0.938 53.980 54.840 0.129 0.000 0.810 303 L CB 1.195 43.228 42.059 -0.044 0.000 1.231 303 L HN 0.705 nan 8.230 nan 0.000 0.423 304 E N 2.178 122.511 120.200 0.222 0.000 2.415 304 E HA 0.493 4.843 4.350 0.001 0.000 0.263 304 E C 0.186 176.934 176.600 0.246 0.000 0.995 304 E CA 0.354 56.870 56.400 0.193 0.000 0.915 304 E CB 0.910 30.692 29.700 0.136 0.000 0.951 304 E HN 0.823 nan 8.360 nan 0.000 0.449 305 G N 0.746 109.663 108.800 0.196 0.000 2.690 305 G HA2 0.594 4.554 3.960 0.001 0.000 0.293 305 G HA3 0.594 4.554 3.960 0.001 0.000 0.293 305 G C -0.511 174.471 174.900 0.135 0.000 1.399 305 G CA -0.527 44.693 45.100 0.199 0.000 0.890 305 G HN 0.635 nan 8.290 nan 0.000 0.485 310 V N -2.203 117.795 119.914 0.140 0.000 2.490 310 V HA 0.250 4.370 4.120 0.001 0.000 0.250 310 V C 1.386 177.583 176.094 0.171 0.000 1.061 310 V CA 1.872 64.248 62.300 0.127 0.000 1.064 310 V CB -1.460 30.382 31.823 0.033 0.000 0.670 310 V HN 1.282 nan 8.190 nan 0.000 0.461 311 G N 0.179 109.073 108.800 0.156 0.000 2.136 311 G HA2 -0.227 3.734 3.960 0.001 0.000 0.242 311 G HA3 -0.227 3.734 3.960 0.001 0.000 0.242 311 G C -0.144 174.741 174.900 -0.026 0.000 0.989 311 G CA 0.336 45.465 45.100 0.049 0.000 0.682 311 G HN 0.899 nan 8.290 nan 0.000 0.522 312 L N 1.204 122.451 121.223 0.039 0.000 2.594 312 L HA 0.742 5.083 4.340 0.001 0.000 0.245 312 L C -0.193 176.727 176.870 0.082 0.000 1.460 312 L CA -1.506 53.345 54.840 0.018 0.000 0.865 312 L CB -0.101 42.006 42.059 0.079 0.000 1.131 312 L HN 0.444 nan 8.230 nan 0.000 0.506 313 F N -1.719 118.236 119.950 0.009 0.000 2.643 313 F HA 0.765 5.293 4.527 0.001 0.000 0.314 313 F C -0.970 174.828 175.800 -0.003 0.000 1.096 313 F CA -0.825 57.175 58.000 0.000 0.000 0.953 313 F CB 1.511 40.510 39.000 -0.001 0.000 1.345 313 F HN -0.077 nan 8.300 nan 0.000 0.468 314 D N 1.392 122.017 120.400 0.375 0.000 2.502 314 D HA 0.268 4.909 4.640 0.001 0.000 0.301 314 D C -1.584 174.900 176.300 0.307 0.000 1.202 314 D CA -0.112 54.022 54.000 0.223 0.000 0.878 314 D CB 0.701 41.552 40.800 0.084 0.000 1.062 314 D HN 0.419 nan 8.370 nan 0.000 0.499 315 D N 0.725 121.448 120.400 0.538 0.000 2.278 315 D HA 0.551 5.192 4.640 0.001 0.000 0.245 315 D C 0.614 177.049 176.300 0.224 0.000 1.052 315 D CA -0.574 53.584 54.000 0.263 0.000 0.834 315 D CB 1.597 42.413 40.800 0.027 0.000 1.194 315 D HN 0.196 nan 8.370 nan 0.000 0.481 320 D N 0.657 121.017 120.400 -0.067 0.000 2.629 320 D HA 0.359 5.000 4.640 0.001 0.000 0.250 320 D C -0.538 175.651 176.300 -0.186 0.000 1.126 320 D CA -0.539 53.396 54.000 -0.109 0.000 0.852 320 D CB 1.539 42.300 40.800 -0.065 0.000 1.335 320 D HN 0.055 nan 8.370 nan 0.000 0.518 321 R N 1.806 122.088 120.500 -0.364 0.000 2.275 321 R HA 0.468 4.808 4.340 0.001 0.000 0.326 321 R C -0.132 175.924 176.300 -0.406 0.000 0.973 321 R CA -0.666 55.114 56.100 -0.534 0.000 0.854 321 R CB 0.874 30.443 30.300 -1.220 0.000 1.156 321 R HN 0.134 nan 8.270 nan 0.000 0.487 325 L N 1.970 123.203 121.223 0.016 0.000 2.346 325 L HA 0.797 5.138 4.340 0.001 0.000 0.274 325 L C -2.168 174.753 176.870 0.085 0.000 1.007 325 L CA -2.091 52.756 54.840 0.012 0.000 0.818 325 L CB 2.360 44.420 42.059 0.002 0.000 1.284 325 L HN 0.507 nan 8.230 nan 0.000 0.424 326 P HA 0.284 nan 4.420 nan 0.000 0.276 326 P C -2.368 175.022 177.300 0.150 0.000 1.252 326 P CA -1.598 61.572 63.100 0.117 0.000 0.802 326 P CB 0.463 32.227 31.700 0.106 0.000 1.035 327 P HA -0.095 nan 4.420 nan 0.000 0.215 327 P C 0.405 177.686 177.300 -0.033 0.000 1.153 327 P CA 1.561 64.672 63.100 0.018 0.000 0.853 327 P CB -0.139 31.558 31.700 -0.005 0.000 0.788 328 S N -0.085 115.611 115.700 -0.006 0.000 2.474 328 S HA 0.647 5.117 4.470 0.001 0.000 0.321 328 S C -0.520 174.111 174.600 0.053 0.000 1.080 328 S CA -0.781 57.381 58.200 -0.063 0.000 1.106 328 S CB 0.068 63.242 63.200 -0.044 0.000 0.984 328 S HN 0.127 nan 8.310 nan 0.000 0.464 329 F N -0.272 119.649 119.950 -0.048 0.000 2.745 329 F HA 0.878 5.405 4.527 0.001 0.000 0.316 329 F C -0.967 174.800 175.800 -0.054 0.000 1.155 329 F CA -1.161 56.827 58.000 -0.021 0.000 0.937 329 F CB 1.311 40.288 39.000 -0.038 0.000 1.361 329 F HN 0.532 nan 8.300 nan 0.000 0.472 330 S N 1.952 117.941 115.700 0.482 0.000 2.736 330 S HA 0.752 5.222 4.470 0.001 0.000 0.285 330 S C -2.179 172.592 174.600 0.285 0.000 1.163 330 S CA -0.412 57.918 58.200 0.216 0.000 1.025 330 S CB 0.985 64.154 63.200 -0.052 0.000 1.030 330 S HN 0.970 nan 8.310 nan 0.000 0.486 331 L N 4.426 125.768 121.223 0.198 0.000 2.371 331 L HA 0.968 5.309 4.340 0.001 0.000 0.262 331 L C -0.961 175.871 176.870 -0.064 0.000 1.006 331 L CA 0.194 55.059 54.840 0.042 0.000 0.818 331 L CB 2.155 44.194 42.059 -0.033 0.000 1.354 331 L HN 0.828 nan 8.230 nan 0.000 0.415 332 S N 3.372 119.030 115.700 -0.070 0.000 2.558 332 S HA 0.791 5.262 4.470 0.001 0.000 0.277 332 S C -1.585 172.945 174.600 -0.116 0.000 1.143 332 S CA -0.955 57.168 58.200 -0.128 0.000 0.865 332 S CB 0.795 63.877 63.200 -0.198 0.000 1.102 332 S HN 0.656 nan 8.310 nan 0.000 0.454 333 L N 1.230 122.352 121.223 -0.169 0.000 2.354 333 L HA 0.766 5.106 4.340 0.001 0.000 0.264 333 L C -1.318 175.387 176.870 -0.275 0.000 1.008 333 L CA -0.853 53.936 54.840 -0.084 0.000 0.819 333 L CB 1.543 43.630 42.059 0.047 0.000 1.339 333 L HN 0.702 nan 8.230 nan 0.000 0.420 334 F N -0.533 119.428 119.950 0.017 0.000 2.561 334 F HA 0.377 4.904 4.527 0.001 0.000 0.321 334 F C 0.557 176.376 175.800 0.031 0.000 1.065 334 F CA -0.582 57.430 58.000 0.019 0.000 0.934 334 F CB 2.178 41.183 39.000 0.009 0.000 1.215 334 F HN 0.290 nan 8.300 nan 0.000 0.471 335 S N 1.816 117.651 115.700 0.226 0.000 2.912 335 S HA 0.187 4.658 4.470 0.001 0.000 0.184 335 S C -0.461 174.222 174.600 0.139 0.000 1.390 335 S CA -0.412 57.878 58.200 0.150 0.000 1.088 335 S CB -0.955 62.312 63.200 0.113 0.000 1.284 335 S HN 0.713 nan 8.310 nan 0.000 0.502 336 D N 1.955 122.427 120.400 0.121 0.000 2.737 336 D HA -0.147 4.494 4.640 0.001 0.000 0.238 336 D C -0.058 176.290 176.300 0.081 0.000 1.157 336 D CA 1.346 55.392 54.000 0.078 0.000 0.694 336 D CB -1.205 39.643 40.800 0.080 0.000 1.021 336 D HN 0.674 nan 8.370 nan 0.000 0.420 337 G N 1.288 110.137 108.800 0.083 0.000 2.728 337 G HA2 0.561 4.522 3.960 0.001 0.000 0.296 337 G HA3 0.561 4.522 3.960 0.001 0.000 0.296 337 G C -0.329 174.564 174.900 -0.012 0.000 1.401 337 G CA -0.562 44.578 45.100 0.066 0.000 1.007 337 G HN 0.238 nan 8.290 nan 0.000 0.527 338 I N 3.444 124.006 120.570 -0.013 0.000 2.355 338 I HA 0.346 4.516 4.170 0.001 0.000 0.288 338 I C -0.068 176.039 176.117 -0.018 0.000 0.999 338 I CA -0.797 60.477 61.300 -0.045 0.000 1.163 338 I CB 1.681 39.664 38.000 -0.029 0.000 1.316 338 I HN 0.280 nan 8.210 nan 0.000 0.454 339 L N 3.792 124.998 121.223 -0.028 0.000 2.966 339 L HA 0.289 4.630 4.340 0.001 0.000 0.262 339 L C 0.497 177.369 176.870 0.004 0.000 1.165 339 L CA 0.272 55.115 54.840 0.005 0.000 0.978 339 L CB -0.099 41.978 42.059 0.030 0.000 1.337 339 L HN 0.412 nan 8.230 nan 0.000 0.563 347 L N 0.170 121.395 121.223 0.004 0.000 2.346 347 L HA 0.859 5.200 4.340 0.001 0.000 0.276 347 L C 0.812 177.685 176.870 0.006 0.000 1.006 347 L CA -0.342 54.502 54.840 0.007 0.000 0.817 347 L CB 1.740 43.807 42.059 0.014 0.000 1.272 347 L HN 0.136 nan 8.230 nan 0.000 0.421 348 K N 1.128 121.532 120.400 0.006 0.000 10.392 348 K HA -0.403 3.918 4.320 0.001 0.000 0.519 348 K C 1.459 178.053 176.600 -0.010 0.000 0.376 348 K CA 2.566 58.857 56.287 0.007 0.000 1.951 348 K CB -1.230 31.282 32.500 0.019 0.000 0.744 348 K HN 1.048 nan 8.250 nan 0.000 1.160 349 E N 0.202 120.396 120.200 -0.008 0.000 2.070 349 E HA -0.216 4.135 4.350 0.001 0.000 0.197 349 E C 1.845 178.430 176.600 -0.025 0.000 1.004 349 E CA 2.083 58.474 56.400 -0.016 0.000 0.805 349 E CB -0.284 29.410 29.700 -0.010 0.000 0.744 349 E HN 0.638 nan 8.360 nan 0.000 0.451 350 K N 0.172 120.560 120.400 -0.020 0.000 2.374 350 K HA 0.302 4.623 4.320 0.001 0.000 0.202 350 K C 1.680 178.265 176.600 -0.026 0.000 1.040 350 K CA 0.701 56.975 56.287 -0.023 0.000 1.085 350 K CB -0.258 32.234 32.500 -0.013 0.000 0.873 350 K HN 0.375 nan 8.250 nan 0.000 0.539 351 E N -0.037 120.147 120.200 -0.026 0.000 2.482 351 E HA 0.425 4.776 4.350 0.001 0.000 0.196 351 E C 1.813 178.387 176.600 -0.044 0.000 1.047 351 E CA 1.146 57.528 56.400 -0.031 0.000 0.869 351 E CB -0.200 29.489 29.700 -0.019 0.000 0.836 351 E HN 0.767 nan 8.360 nan 0.000 0.520 352 A N -0.551 122.234 122.820 -0.059 0.000 2.259 352 A HA 0.357 4.677 4.320 0.001 0.000 0.213 352 A C 2.193 179.698 177.584 -0.132 0.000 1.209 352 A CA 1.070 53.047 52.037 -0.100 0.000 0.910 352 A CB 0.384 19.292 19.000 -0.152 0.000 0.946 352 A HN 0.291 nan 8.150 nan 0.000 0.497 353 S N -0.122 115.528 115.700 -0.084 0.000 2.486 353 S HA 0.184 4.654 4.470 0.001 0.000 0.220 353 S C 1.574 176.169 174.600 -0.008 0.000 1.011 353 S CA 0.298 58.462 58.200 -0.061 0.000 0.921 353 S CB -0.103 63.065 63.200 -0.053 0.000 0.785 353 S HN 0.468 nan 8.310 nan 0.000 0.517 354 L N 1.282 122.500 121.223 -0.009 0.000 2.162 354 L HA 0.059 4.400 4.340 0.001 0.000 0.205 354 L C -0.999 175.871 176.870 -0.000 0.000 1.086 354 L CA 0.700 55.538 54.840 -0.003 0.000 0.778 354 L CB -1.480 40.571 42.059 -0.014 0.000 0.928 354 L HN 0.131 nan 8.230 nan 0.000 0.446 355 P HA -0.238 nan 4.420 nan 0.000 0.215 355 P C 1.259 178.575 177.300 0.028 0.000 1.157 355 P CA 1.570 64.643 63.100 -0.044 0.000 0.874 355 P CB -0.086 31.582 31.700 -0.053 0.000 0.790 356 E N -0.281 120.009 120.200 0.150 0.000 2.118 356 E HA -0.242 4.108 4.350 0.001 0.000 0.195 356 E C 1.775 178.419 176.600 0.073 0.000 0.992 356 E CA 0.958 57.446 56.400 0.146 0.000 0.804 356 E CB -0.920 28.940 29.700 0.267 0.000 0.741 356 E HN 0.274 nan 8.360 nan 0.000 0.458 357 Q N 0.660 120.491 119.800 0.052 0.000 2.187 357 Q HA -0.008 4.332 4.340 0.001 0.000 0.199 357 Q C 2.502 178.522 176.000 0.035 0.000 0.957 357 Q CA 0.976 56.801 55.803 0.037 0.000 0.857 357 Q CB 0.036 28.792 28.738 0.030 0.000 0.929 357 Q HN 0.296 nan 8.270 nan 0.000 0.453 358 V N 1.147 121.061 119.914 0.000 0.000 2.591 358 V HA -0.106 4.015 4.120 0.001 0.000 0.249 358 V C 2.354 178.402 176.094 -0.077 0.000 1.053 358 V CA 1.374 63.640 62.300 -0.056 0.000 1.068 358 V CB -0.931 30.794 31.823 -0.162 0.000 0.689 358 V HN 0.253 nan 8.190 nan 0.000 0.462 359 A N 0.303 123.115 122.820 -0.012 0.000 1.972 359 A HA -0.073 4.247 4.320 0.001 0.000 0.219 359 A C 2.248 179.947 177.584 0.191 0.000 1.169 359 A CA 1.934 54.006 52.037 0.059 0.000 0.635 359 A CB -0.520 18.562 19.000 0.135 0.000 0.810 359 A HN 0.577 nan 8.150 nan 0.000 0.446 360 A N -0.866 122.104 122.820 0.250 0.000 2.218 360 A HA 0.489 4.810 4.320 0.001 0.000 0.209 360 A C 2.172 179.909 177.584 0.255 0.000 1.168 360 A CA 1.155 53.434 52.037 0.403 0.000 0.804 360 A CB -0.575 18.516 19.000 0.152 0.000 0.834 360 A HN 0.835 nan 8.150 nan 0.000 0.482 361 A N 0.225 123.154 122.820 0.181 0.000 1.898 361 A HA 0.312 4.633 4.320 0.001 0.000 0.216 361 A C 1.653 179.358 177.584 0.200 0.000 1.181 361 A CA 1.326 53.475 52.037 0.186 0.000 0.620 361 A CB -0.976 18.163 19.000 0.231 0.000 0.819 361 A HN 0.664 nan 8.150 nan 0.000 0.442 366 D N 1.016 121.342 120.400 -0.124 0.000 2.178 366 D HA -0.110 4.530 4.640 0.001 0.000 0.201 366 D C 1.813 178.091 176.300 -0.037 0.000 0.980 366 D CA 1.631 55.581 54.000 -0.083 0.000 0.842 366 D CB -0.449 40.297 40.800 -0.091 0.000 0.948 366 D HN 0.399 nan 8.370 nan 0.000 0.472 367 G N 0.577 109.354 108.800 -0.038 0.000 2.403 367 G HA2 -0.051 3.909 3.960 0.001 0.000 0.216 367 G HA3 -0.051 3.909 3.960 0.001 0.000 0.216 367 G C 1.565 176.492 174.900 0.045 0.000 1.154 367 G CA 1.112 46.207 45.100 -0.009 0.000 0.784 367 G HN 0.395 nan 8.290 nan 0.000 0.538 368 L N -0.466 120.800 121.223 0.073 0.000 1.993 368 L HA 0.238 4.578 4.340 0.001 0.000 0.206 368 L C 2.589 179.711 176.870 0.421 0.000 1.074 368 L CA 1.476 56.454 54.840 0.230 0.000 0.746 368 L CB -1.211 40.979 42.059 0.218 0.000 0.896 368 L HN -0.044 nan 8.230 nan 0.000 0.435 369 R N -0.035 120.602 120.500 0.228 0.000 2.117 369 R HA -0.252 4.089 4.340 0.001 0.000 0.243 369 R C 2.433 178.898 176.300 0.276 0.000 1.143 369 R CA 1.848 58.075 56.100 0.211 0.000 0.968 369 R CB -0.654 29.678 30.300 0.054 0.000 0.863 369 R HN 0.593 nan 8.270 nan 0.000 0.444 370 Q N 1.133 121.031 119.800 0.164 0.000 2.096 370 Q HA -0.125 4.215 4.340 0.001 0.000 0.204 370 Q C 1.929 177.999 176.000 0.117 0.000 0.982 370 Q CA 1.824 57.692 55.803 0.109 0.000 0.850 370 Q CB -0.327 28.440 28.738 0.048 0.000 0.901 370 Q HN 0.170 nan 8.270 nan 0.000 0.422 371 V N 0.320 120.302 119.914 0.113 0.000 2.287 371 V HA -0.244 3.876 4.120 0.001 0.000 0.248 371 V C 2.065 178.129 176.094 -0.050 0.000 1.053 371 V CA 2.120 64.403 62.300 -0.029 0.000 1.027 371 V CB -0.839 30.877 31.823 -0.178 0.000 0.646 371 V HN 0.365 nan 8.190 nan 0.000 0.447 372 F N 1.058 121.025 119.950 0.029 0.000 2.186 372 F HA 0.128 4.656 4.527 0.001 0.000 0.299 372 F C 1.862 177.686 175.800 0.039 0.000 1.090 372 F CA 0.632 58.655 58.000 0.037 0.000 1.307 372 F CB -0.961 38.070 39.000 0.052 0.000 1.019 372 F HN 0.230 nan 8.300 nan 0.000 0.489 373 G N 0.416 109.361 108.800 0.242 0.000 2.544 373 G HA2 0.356 4.317 3.960 0.001 0.000 0.242 373 G HA3 0.356 4.317 3.960 0.001 0.000 0.242 373 G C -0.456 174.500 174.900 0.094 0.000 1.247 373 G CA 0.146 45.336 45.100 0.151 0.000 0.840 373 G HN 0.454 nan 8.290 nan 0.000 0.578 374 L N 0.223 121.492 121.223 0.077 0.000 0.632 374 L HA 0.063 4.404 4.340 0.001 0.000 0.356 374 L C 1.049 177.945 176.870 0.044 0.000 0.970 374 L CA 0.939 55.810 54.840 0.052 0.000 1.223 374 L CB -0.532 41.551 42.059 0.040 0.000 0.087 374 L HN 2.793 nan 8.230 nan 0.000 0.098 375 A N -0.729 122.110 122.820 0.031 0.000 3.410 375 A HA -0.184 4.137 4.320 0.001 0.000 0.253 375 A C -0.142 177.458 177.584 0.026 0.000 1.178 375 A CA 1.220 53.271 52.037 0.024 0.000 1.334 375 A CB -2.705 16.307 19.000 0.020 0.000 1.097 375 A HN 2.214 nan 8.150 nan 0.000 0.921 376 N N -0.192 118.527 118.700 0.031 0.000 2.372 376 N HA 0.639 5.379 4.740 0.001 0.000 0.285 376 N C 0.017 175.542 175.510 0.025 0.000 1.008 376 N CA -0.667 52.400 53.050 0.029 0.000 0.880 376 N CB 1.197 39.706 38.487 0.036 0.000 1.239 376 N HN 0.203 nan 8.380 nan 0.000 0.484 377 L N 0.782 122.018 121.223 0.020 0.000 2.592 377 L HA 0.255 4.596 4.340 0.001 0.000 0.227 377 L C 2.002 178.881 176.870 0.015 0.000 1.127 377 L CA 0.165 55.016 54.840 0.017 0.000 0.884 377 L CB -0.110 41.957 42.059 0.014 0.000 1.065 377 L HN 0.758 nan 8.230 nan 0.000 0.457 378 A N -0.047 122.782 122.820 0.016 0.000 1.969 378 A HA -0.068 4.253 4.320 0.001 0.000 0.218 378 A C 0.653 178.243 177.584 0.010 0.000 1.169 378 A CA 1.006 53.051 52.037 0.013 0.000 0.635 378 A CB 0.018 19.028 19.000 0.017 0.000 0.810 378 A HN 0.519 nan 8.150 nan 0.000 0.445 383 D N 0.819 121.265 120.400 0.077 0.000 2.419 383 D HA 0.288 4.929 4.640 0.001 0.000 0.236 383 D C 0.336 176.689 176.300 0.088 0.000 1.165 383 D CA 0.279 54.324 54.000 0.075 0.000 0.882 383 D CB 0.375 41.222 40.800 0.079 0.000 1.201 383 D HN 0.388 nan 8.370 nan 0.000 0.443 384 I N -1.458 119.166 120.570 0.090 0.000 2.353 384 I HA 0.672 4.843 4.170 0.001 0.000 0.293 384 I C -0.559 175.618 176.117 0.100 0.000 0.992 384 I CA -0.754 60.612 61.300 0.111 0.000 1.268 384 I CB 1.605 39.680 38.000 0.125 0.000 1.387 384 I HN 0.228 nan 8.210 nan 0.000 0.478 385 A N 6.982 129.860 122.820 0.097 0.000 2.427 385 A HA 0.842 5.162 4.320 0.001 0.000 0.298 385 A C -1.120 176.472 177.584 0.012 0.000 1.036 385 A CA -0.652 51.421 52.037 0.059 0.000 0.701 385 A CB 1.197 20.228 19.000 0.051 0.000 1.250 385 A HN 0.998 nan 8.150 nan 0.000 0.412 386 L N 0.527 121.726 121.223 -0.039 0.000 2.381 386 L HA 0.894 5.234 4.340 0.001 0.000 0.268 386 L C -0.826 175.985 176.870 -0.098 0.000 0.997 386 L CA -0.698 54.033 54.840 -0.183 0.000 0.818 386 L CB 1.634 43.487 42.059 -0.343 0.000 1.310 386 L HN 0.645 nan 8.230 nan 0.000 0.416 387 L N 3.173 124.322 121.223 -0.123 0.000 2.341 387 L HA 0.780 5.121 4.340 0.001 0.000 0.278 387 L C -1.220 175.582 176.870 -0.114 0.000 1.005 387 L CA -0.814 54.013 54.840 -0.020 0.000 0.818 387 L CB 1.950 44.050 42.059 0.070 0.000 1.259 387 L HN 0.598 nan 8.230 nan 0.000 0.418 388 V N 5.886 125.731 119.914 -0.114 0.000 2.384 388 V HA 0.322 4.443 4.120 0.001 0.000 0.287 388 V C -0.408 175.513 176.094 -0.290 0.000 1.020 388 V CA -0.545 61.638 62.300 -0.196 0.000 0.850 388 V CB 1.671 33.380 31.823 -0.191 0.000 0.987 388 V HN 0.520 nan 8.190 nan 0.000 0.436 389 L N 5.553 126.570 121.223 -0.343 0.000 2.313 389 L HA 0.659 5.000 4.340 0.001 0.000 0.273 389 L C 0.029 176.602 176.870 -0.496 0.000 1.028 389 L CA 0.734 55.243 54.840 -0.551 0.000 0.871 389 L CB 1.190 42.928 42.059 -0.534 0.000 1.242 389 L HN 0.663 nan 8.230 nan 0.000 0.434 390 S N 0.000 115.332 115.700 -0.613 0.000 2.498 390 S HA 0.000 4.471 4.470 0.001 0.000 0.327 390 S CA 0.000 57.848 58.200 -0.587 0.000 1.107 390 S CB 0.000 62.946 63.200 -0.424 0.000 0.593 390 S HN 0.000 nan 8.310 nan 0.000 0.517