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 3l2d_1_C DATA FIRST_RESID 24 DATA SEQUENCE KFKAADNFPD LSKHNNVMAS QLTKELYEKY WDKVTPNGVT FDKCIQTGVD DATA SEQUENCE NPGNKFYGKK TGCVFGDEYS YECYKEFFDK CIEEIHHFKP SDKHPAPDLD DATA SEQUENCE HNKLVGGVFE DKYVKSCRIR CGRSVKGVCL PPAMSRAERR LVEKVVSDAL DATA SEQUENCE GGLKGDLAGK YYPLTTMNEK DQEQLIEDHF LFEKPTGALL TTSGCARDWP DATA SEQUENCE DGRGIWHNNE KNFLVWINEE DHIRVISMQK GGDLKAVFSR FARGLLEVER DATA SEQUENCE LMKECGHGLM HNDRLGYICT CPTNMGTVVR ASVHLRLAFL EKHPRFDEML DATA SEQUENCE GKLRLGKRGT GGESSLATDS TYDISNWARL GKSERELVQV LVDGVNLLIA DATA SEQUENCE CDKKLEAGQS IDDMIPK 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 24 K HA 0.000 nan 4.320 nan 0.000 0.191 24 K C 0.000 176.484 176.600 -0.193 0.000 0.988 24 K CA 0.000 56.268 56.287 -0.031 0.000 0.838 24 K CB 0.000 32.508 32.500 0.014 0.000 1.064 25 F N 1.637 121.699 119.950 0.187 0.000 2.523 25 F HA 0.493 5.019 4.527 -0.001 0.000 0.329 25 F C 0.862 176.694 175.800 0.055 0.000 1.061 25 F CA -0.805 57.261 58.000 0.110 0.000 0.967 25 F CB 1.272 40.339 39.000 0.111 0.000 1.218 25 F HN 0.092 nan 8.300 nan 0.000 0.480 26 K N 0.335 120.790 120.400 0.091 0.000 2.126 26 K HA 0.448 4.767 4.320 -0.001 0.000 0.257 26 K C 0.804 177.053 176.600 -0.586 0.000 1.007 26 K CA -0.040 56.151 56.287 -0.160 0.000 0.928 26 K CB 1.053 33.503 32.500 -0.082 0.000 1.013 26 K HN 0.746 nan 8.250 nan 0.000 0.473 27 A N 1.723 123.962 122.820 -0.968 0.000 1.978 27 A HA -0.221 4.098 4.320 -0.001 0.000 0.220 27 A C 2.100 179.508 177.584 -0.292 0.000 1.170 27 A CA 2.234 53.629 52.037 -1.070 0.000 0.636 27 A CB -0.816 17.779 19.000 -0.675 0.000 0.810 27 A HN 0.815 nan 8.150 nan 0.000 0.448 28 A N 0.098 122.810 122.820 -0.180 0.000 2.019 28 A HA -0.170 4.149 4.320 -0.001 0.000 0.219 28 A C 1.575 179.141 177.584 -0.029 0.000 1.164 28 A CA 1.673 53.668 52.037 -0.070 0.000 0.644 28 A CB -0.444 18.506 19.000 -0.083 0.000 0.805 28 A HN 0.543 nan 8.150 nan 0.000 0.449 29 D N -0.870 119.497 120.400 -0.055 0.000 2.317 29 D HA -0.062 4.578 4.640 -0.001 0.000 0.211 29 D C 1.045 177.304 176.300 -0.068 0.000 0.966 29 D CA 0.884 54.875 54.000 -0.014 0.000 0.876 29 D CB -0.171 40.686 40.800 0.096 0.000 0.927 29 D HN 0.463 nan 8.370 nan 0.000 0.519 30 N N -0.596 118.055 118.700 -0.082 0.000 2.205 30 N HA 0.009 4.748 4.740 -0.001 0.000 0.201 30 N C -0.445 175.001 175.510 -0.107 0.000 1.128 30 N CA -0.354 52.667 53.050 -0.048 0.000 0.867 30 N CB 0.177 38.699 38.487 0.057 0.000 0.996 30 N HN -0.078 nan 8.380 nan 0.000 0.503 31 F N 3.290 123.065 119.950 -0.293 0.000 2.543 31 F HA 0.289 4.815 4.527 -0.001 0.000 0.375 31 F C -1.755 173.777 175.800 -0.446 0.000 1.075 31 F CA -2.136 55.511 58.000 -0.588 0.000 1.225 31 F CB 0.284 39.078 39.000 -0.343 0.000 1.099 31 F HN 0.078 nan 8.300 nan 0.000 0.561 32 P HA 0.074 nan 4.420 nan 0.000 0.274 32 P C -1.321 175.526 177.300 -0.755 0.000 1.231 32 P CA -0.283 62.328 63.100 -0.815 0.000 0.790 32 P CB 0.806 32.034 31.700 -0.786 0.000 0.951 33 D N 1.784 121.931 120.400 -0.422 0.000 2.467 33 D HA 0.178 4.818 4.640 -0.001 0.000 0.220 33 D C 0.043 176.155 176.300 -0.314 0.000 1.103 33 D CA -0.271 53.576 54.000 -0.255 0.000 0.886 33 D CB -0.383 40.345 40.800 -0.119 0.000 1.025 33 D HN 0.196 nan 8.370 nan 0.000 0.514 34 L N 2.826 123.846 121.223 -0.338 0.000 2.984 34 L HA 0.127 4.467 4.340 -0.001 0.000 0.246 34 L C 1.813 178.638 176.870 -0.076 0.000 1.268 34 L CA -0.200 54.379 54.840 -0.435 0.000 1.054 34 L CB -0.025 41.767 42.059 -0.445 0.000 1.393 34 L HN 0.290 nan 8.230 nan 0.000 0.532 35 S N -1.051 114.647 115.700 -0.003 0.000 2.453 35 S HA -0.056 4.414 4.470 -0.001 0.000 0.231 35 S C 1.536 176.178 174.600 0.071 0.000 1.005 35 S CA 0.538 58.760 58.200 0.037 0.000 0.949 35 S CB -0.051 63.164 63.200 0.025 0.000 0.774 35 S HN 0.431 nan 8.310 nan 0.000 0.510 36 K N 0.387 120.870 120.400 0.138 0.000 2.399 36 K HA 0.233 4.552 4.320 -0.001 0.000 0.204 36 K C -0.734 175.913 176.600 0.077 0.000 1.023 36 K CA -0.144 56.197 56.287 0.090 0.000 1.127 36 K CB 0.277 32.806 32.500 0.049 0.000 0.856 36 K HN 0.426 nan 8.250 nan 0.000 0.514 37 H N 0.855 119.902 119.070 -0.038 0.000 2.525 37 H HA 0.140 4.695 4.556 -0.001 0.000 0.339 37 H C -0.104 175.200 175.328 -0.040 0.000 1.109 37 H CA -0.132 55.891 56.048 -0.041 0.000 1.352 37 H CB 0.732 30.466 29.762 -0.048 0.000 1.461 37 H HN 0.014 nan 8.280 nan 0.000 0.533 38 N N 2.929 121.635 118.700 0.010 0.000 2.918 38 N HA 0.043 4.782 4.740 -0.001 0.000 0.270 38 N C -1.382 174.125 175.510 -0.004 0.000 1.536 38 N CA -0.482 52.559 53.050 -0.015 0.000 0.877 38 N CB -0.046 38.391 38.487 -0.083 0.000 1.190 38 N HN 0.760 nan 8.380 nan 0.000 0.492 39 N N -1.157 117.569 118.700 0.045 0.000 2.525 39 N HA 0.181 4.921 4.740 -0.001 0.000 0.270 39 N C 0.694 176.240 175.510 0.059 0.000 1.321 39 N CA -0.802 52.275 53.050 0.045 0.000 0.797 39 N CB 0.990 39.513 38.487 0.059 0.000 1.529 39 N HN -0.236 nan 8.380 nan 0.000 0.491 40 V N -0.007 119.937 119.914 0.050 0.000 2.332 40 V HA -0.255 3.865 4.120 -0.001 0.000 0.248 40 V C 2.378 178.531 176.094 0.097 0.000 1.055 40 V CA 1.963 64.293 62.300 0.051 0.000 1.038 40 V CB -0.765 31.069 31.823 0.018 0.000 0.651 40 V HN 0.812 nan 8.190 nan 0.000 0.450 41 M N 0.527 120.220 119.600 0.154 0.000 2.080 41 M HA -0.208 4.272 4.480 -0.001 0.000 0.260 41 M C 2.122 178.559 176.300 0.228 0.000 1.068 41 M CA 2.777 58.256 55.300 0.298 0.000 1.109 41 M CB -0.727 31.998 32.600 0.208 0.000 1.342 41 M HN 0.350 nan 8.290 nan 0.000 0.405 42 A N -0.742 122.146 122.820 0.113 0.000 1.929 42 A HA -0.071 4.248 4.320 -0.001 0.000 0.216 42 A C 2.193 179.830 177.584 0.088 0.000 1.176 42 A CA 1.819 53.891 52.037 0.057 0.000 0.628 42 A CB -0.855 18.172 19.000 0.045 0.000 0.816 42 A HN 0.621 nan 8.150 nan 0.000 0.444 43 S N -0.063 115.692 115.700 0.091 0.000 2.383 43 S HA -0.150 4.319 4.470 -0.001 0.000 0.229 43 S C 1.821 176.487 174.600 0.111 0.000 1.030 43 S CA 1.523 59.773 58.200 0.084 0.000 1.002 43 S CB -0.162 63.076 63.200 0.063 0.000 0.829 43 S HN 0.613 nan 8.310 nan 0.000 0.467 44 Q N -0.314 119.578 119.800 0.153 0.000 2.352 44 Q HA 0.338 4.677 4.340 -0.001 0.000 0.212 44 Q C 0.025 176.224 176.000 0.331 0.000 0.888 44 Q CA -0.087 55.819 55.803 0.172 0.000 0.934 44 Q CB -0.140 28.614 28.738 0.027 0.000 1.093 44 Q HN 0.376 nan 8.270 nan 0.000 0.523 45 L N 2.545 123.998 121.223 0.383 0.000 2.331 45 L HA 0.267 4.607 4.340 -0.001 0.000 0.278 45 L C 0.003 177.076 176.870 0.339 0.000 1.106 45 L CA 0.246 55.335 54.840 0.415 0.000 0.824 45 L CB 1.023 43.241 42.059 0.265 0.000 1.142 45 L HN 0.072 nan 8.230 nan 0.000 0.443 46 T N 0.577 115.328 114.554 0.327 0.000 2.932 46 T HA 0.428 4.777 4.350 -0.001 0.000 0.289 46 T C 0.907 175.682 174.700 0.126 0.000 1.039 46 T CA -0.812 61.410 62.100 0.203 0.000 1.024 46 T CB 1.352 70.281 68.868 0.101 0.000 1.090 46 T HN 0.632 nan 8.240 nan 0.000 0.496 47 K N 0.474 120.718 120.400 -0.261 0.000 2.103 47 K HA -0.142 4.177 4.320 -0.001 0.000 0.207 47 K C 1.986 178.464 176.600 -0.203 0.000 1.048 47 K CA 1.784 57.684 56.287 -0.646 0.000 0.930 47 K CB -0.120 31.919 32.500 -0.769 0.000 0.716 47 K HN 0.673 nan 8.250 nan 0.000 0.444 48 E N 1.012 121.142 120.200 -0.117 0.000 2.077 48 E HA -0.140 4.209 4.350 -0.001 0.000 0.193 48 E C 1.931 178.486 176.600 -0.076 0.000 0.989 48 E CA 0.929 57.279 56.400 -0.083 0.000 0.800 48 E CB -0.147 29.514 29.700 -0.066 0.000 0.746 48 E HN 0.176 nan 8.360 nan 0.000 0.452 49 L N -0.363 120.851 121.223 -0.014 0.000 2.046 49 L HA -0.188 4.151 4.340 -0.001 0.000 0.208 49 L C 2.349 179.189 176.870 -0.051 0.000 1.077 49 L CA 1.177 55.978 54.840 -0.064 0.000 0.747 49 L CB -0.363 41.777 42.059 0.135 0.000 0.896 49 L HN 0.208 nan 8.230 nan 0.000 0.432 50 Y N 0.917 121.271 120.300 0.090 0.000 2.165 50 Y HA -0.324 4.225 4.550 -0.001 0.000 0.286 50 Y C 2.646 178.633 175.900 0.145 0.000 1.155 50 Y CA 2.074 60.323 58.100 0.249 0.000 1.164 50 Y CB -0.158 38.606 38.460 0.508 0.000 0.978 50 Y HN 0.218 nan 8.280 nan 0.000 0.513 51 E N 0.048 120.274 120.200 0.044 0.000 2.077 51 E HA -0.266 4.083 4.350 -0.001 0.000 0.193 51 E C 2.288 178.857 176.600 -0.050 0.000 0.989 51 E CA 1.385 57.767 56.400 -0.029 0.000 0.800 51 E CB -0.196 29.476 29.700 -0.046 0.000 0.746 51 E HN 0.414 nan 8.360 nan 0.000 0.452 52 K N -0.727 119.561 120.400 -0.187 0.000 2.147 52 K HA -0.152 4.167 4.320 -0.001 0.000 0.205 52 K C 1.373 177.805 176.600 -0.281 0.000 1.049 52 K CA 1.407 57.503 56.287 -0.319 0.000 0.936 52 K CB 0.021 32.164 32.500 -0.596 0.000 0.722 52 K HN 0.328 nan 8.250 nan 0.000 0.446 53 Y N -2.589 117.621 120.300 -0.149 0.000 2.462 53 Y HA -0.041 4.508 4.550 -0.001 0.000 0.253 53 Y C 1.722 177.566 175.900 -0.093 0.000 1.095 53 Y CA -0.638 57.343 58.100 -0.199 0.000 1.283 53 Y CB 0.090 38.087 38.460 -0.773 0.000 1.138 53 Y HN 0.208 nan 8.280 nan 0.000 0.522 54 W N 2.352 123.527 121.300 -0.208 0.000 2.331 54 W HA -0.227 4.432 4.660 -0.001 0.000 0.291 54 W C 1.224 177.706 176.519 -0.061 0.000 1.214 54 W CA 1.942 59.127 57.345 -0.267 0.000 1.228 54 W CB -0.107 29.030 29.460 -0.539 0.000 1.135 54 W HN -0.022 nan 8.180 nan 0.000 0.537 55 D N -0.085 120.276 120.400 -0.066 0.000 2.323 55 D HA -0.040 4.599 4.640 -0.001 0.000 0.209 55 D C 0.455 176.707 176.300 -0.079 0.000 0.973 55 D CA 0.781 54.661 54.000 -0.199 0.000 0.874 55 D CB -0.107 40.672 40.800 -0.034 0.000 0.930 55 D HN 0.119 nan 8.370 nan 0.000 0.521 56 K N 0.535 120.977 120.400 0.070 0.000 2.118 56 K HA 0.428 4.747 4.320 -0.001 0.000 0.267 56 K C -1.071 175.649 176.600 0.201 0.000 0.991 56 K CA -0.369 56.008 56.287 0.150 0.000 0.916 56 K CB 1.717 34.388 32.500 0.284 0.000 1.041 56 K HN -0.302 nan 8.250 nan 0.000 0.455 57 V N 2.536 122.509 119.914 0.098 0.000 2.891 57 V HA 0.149 4.268 4.120 -0.001 0.000 0.304 57 V C -0.348 175.745 176.094 -0.001 0.000 1.171 57 V CA -0.794 61.559 62.300 0.089 0.000 0.943 57 V CB 2.218 34.056 31.823 0.024 0.000 1.037 57 V HN 1.060 nan 8.190 nan 0.000 0.427 58 T N 3.213 117.779 114.554 0.020 0.000 2.868 58 T HA 0.321 4.670 4.350 -0.001 0.000 0.292 58 T C -1.528 173.090 174.700 -0.137 0.000 1.028 58 T CA -1.119 60.937 62.100 -0.072 0.000 1.059 58 T CB 1.357 70.247 68.868 0.037 0.000 0.991 58 T HN 0.459 nan 8.240 nan 0.000 0.531 59 P HA -0.167 nan 4.420 nan 0.000 0.219 59 P C 1.319 178.532 177.300 -0.144 0.000 1.158 59 P CA 1.372 64.274 63.100 -0.330 0.000 0.895 59 P CB -0.075 31.204 31.700 -0.703 0.000 0.792 60 N N -1.886 116.773 118.700 -0.068 0.000 2.550 60 N HA -0.014 4.726 4.740 -0.001 0.000 0.186 60 N C 1.309 176.841 175.510 0.038 0.000 1.110 60 N CA 1.441 54.508 53.050 0.028 0.000 0.912 60 N CB -0.096 38.457 38.487 0.110 0.000 0.968 60 N HN 0.242 nan 8.380 nan 0.000 0.448 61 G N 0.184 109.000 108.800 0.027 0.000 2.159 61 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.227 61 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.227 61 G C 0.024 174.973 174.900 0.081 0.000 0.986 61 G CA -0.120 45.005 45.100 0.041 0.000 0.651 61 G HN 0.156 nan 8.290 nan 0.000 0.523 62 V N 2.387 122.373 119.914 0.121 0.000 2.585 62 V HA 0.511 4.631 4.120 -0.001 0.000 0.296 62 V C 1.220 177.457 176.094 0.238 0.000 1.035 62 V CA 0.823 63.232 62.300 0.182 0.000 1.084 62 V CB 0.974 32.939 31.823 0.237 0.000 0.953 62 V HN 0.730 nan 8.190 nan 0.000 0.483 63 T N 1.710 116.388 114.554 0.207 0.000 2.952 63 T HA 0.443 4.792 4.350 -0.001 0.000 0.286 63 T C 0.558 175.350 174.700 0.154 0.000 1.024 63 T CA -0.497 61.719 62.100 0.193 0.000 1.029 63 T CB 1.287 70.198 68.868 0.072 0.000 1.094 63 T HN 0.316 nan 8.240 nan 0.000 0.515 64 F N 0.827 120.627 119.950 -0.250 0.000 2.206 64 F HA 0.025 4.551 4.527 -0.001 0.000 0.298 64 F C 1.869 177.518 175.800 -0.252 0.000 1.090 64 F CA 1.213 58.822 58.000 -0.651 0.000 1.323 64 F CB -0.535 37.959 39.000 -0.843 0.000 1.028 64 F HN 0.616 nan 8.300 nan 0.000 0.492 65 D N 0.360 120.683 120.400 -0.129 0.000 2.178 65 D HA -0.199 4.440 4.640 -0.001 0.000 0.201 65 D C 2.126 178.350 176.300 -0.126 0.000 0.980 65 D CA 1.131 55.064 54.000 -0.113 0.000 0.842 65 D CB -0.137 40.708 40.800 0.075 0.000 0.948 65 D HN 0.187 nan 8.370 nan 0.000 0.472 66 K N 0.988 121.356 120.400 -0.053 0.000 2.057 66 K HA -0.098 4.221 4.320 -0.001 0.000 0.207 66 K C 2.052 178.638 176.600 -0.023 0.000 1.049 66 K CA 1.164 57.448 56.287 -0.006 0.000 0.931 66 K CB -0.712 31.828 32.500 0.066 0.000 0.714 66 K HN 0.107 nan 8.250 nan 0.000 0.440 67 C N 0.551 119.823 119.300 -0.047 0.000 2.440 67 C HA 0.005 4.465 4.460 -0.001 0.000 0.278 67 C C 2.410 177.324 174.990 -0.126 0.000 1.295 67 C CA 0.788 59.820 59.018 0.023 0.000 1.738 67 C CB -0.964 26.898 27.740 0.203 0.000 1.987 67 C HN 0.695 nan 8.230 nan 0.000 0.492 68 I N -0.883 119.462 120.570 -0.374 0.000 3.783 68 I HA 0.054 4.223 4.170 -0.001 0.000 0.310 68 I C 2.308 178.297 176.117 -0.213 0.000 1.274 68 I CA 0.722 61.798 61.300 -0.372 0.000 1.294 68 I CB -0.713 36.877 38.000 -0.683 0.000 1.051 68 I HN 0.132 nan 8.210 nan 0.000 0.435 69 Q N 1.963 121.667 119.800 -0.159 0.000 2.112 69 Q HA -0.248 4.092 4.340 -0.001 0.000 0.206 69 Q C 2.299 178.266 176.000 -0.054 0.000 0.987 69 Q CA 3.097 58.841 55.803 -0.098 0.000 0.858 69 Q CB -0.815 27.889 28.738 -0.057 0.000 0.905 69 Q HN 0.551 nan 8.270 nan 0.000 0.420 70 T N -1.438 113.096 114.554 -0.032 0.000 2.788 70 T HA -0.100 4.249 4.350 -0.001 0.000 0.268 70 T C 1.600 176.305 174.700 0.009 0.000 1.044 70 T CA 1.588 63.685 62.100 -0.004 0.000 1.139 70 T CB -0.712 68.160 68.868 0.007 0.000 0.867 70 T HN 0.550 nan 8.240 nan 0.000 0.454 71 G N 0.473 109.275 108.800 0.003 0.000 2.422 71 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.218 71 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.218 71 G C 1.690 176.648 174.900 0.097 0.000 1.146 71 G CA 1.056 46.181 45.100 0.042 0.000 0.769 71 G HN 0.507 nan 8.290 nan 0.000 0.547 72 V N 1.450 121.365 119.914 0.001 0.000 2.343 72 V HA -0.128 3.991 4.120 -0.001 0.000 0.247 72 V C 2.242 178.431 176.094 0.158 0.000 1.051 72 V CA 2.039 64.350 62.300 0.017 0.000 1.036 72 V CB -0.328 31.419 31.823 -0.127 0.000 0.654 72 V HN 0.273 nan 8.190 nan 0.000 0.451 73 D N -0.120 120.315 120.400 0.058 0.000 2.347 73 D HA -0.000 4.639 4.640 -0.001 0.000 0.213 73 D C 0.582 176.891 176.300 0.016 0.000 0.985 73 D CA 0.544 54.565 54.000 0.034 0.000 0.879 73 D CB -0.094 40.712 40.800 0.009 0.000 0.919 73 D HN 0.426 nan 8.370 nan 0.000 0.526 74 N N 1.211 119.924 118.700 0.022 0.000 2.841 74 N HA 0.119 4.859 4.740 -0.001 0.000 0.257 74 N C -1.930 173.530 175.510 -0.083 0.000 1.396 74 N CA -1.016 52.028 53.050 -0.009 0.000 0.823 74 N CB 2.145 40.651 38.487 0.031 0.000 1.162 74 N HN -0.011 nan 8.380 nan 0.000 0.503 75 P HA -0.076 nan 4.420 nan 0.000 0.218 75 P C 0.807 177.974 177.300 -0.222 0.000 1.148 75 P CA 1.131 63.898 63.100 -0.554 0.000 0.822 75 P CB 0.423 31.621 31.700 -0.838 0.000 0.784 76 G N 0.228 108.955 108.800 -0.122 0.000 2.825 76 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.684 76 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.684 76 G C -0.441 174.300 174.900 -0.265 0.000 1.528 76 G CA -0.567 44.455 45.100 -0.130 0.000 0.963 76 G HN 0.256 nan 8.290 nan 0.000 0.577 77 N N -0.281 118.088 118.700 -0.551 0.000 2.538 77 N HA 0.365 5.104 4.740 -0.001 0.000 0.292 77 N C 1.094 176.290 175.510 -0.523 0.000 1.262 77 N CA -0.322 52.493 53.050 -0.392 0.000 0.976 77 N CB 0.853 39.339 38.487 -0.001 0.000 1.161 77 N HN 0.620 nan 8.380 nan 0.000 0.598 78 K N 0.034 120.202 120.400 -0.387 0.000 2.373 78 K HA 0.190 4.509 4.320 -0.001 0.000 0.202 78 K C 0.820 177.211 176.600 -0.348 0.000 1.025 78 K CA 0.034 56.104 56.287 -0.361 0.000 1.115 78 K CB 0.220 32.526 32.500 -0.322 0.000 0.858 78 K HN 0.314 nan 8.250 nan 0.000 0.525 79 F N 1.231 121.089 119.950 -0.153 0.000 2.259 79 F HA -0.067 4.459 4.527 -0.001 0.000 0.298 79 F C 0.972 176.837 175.800 0.108 0.000 1.088 79 F CA 0.487 58.491 58.000 0.007 0.000 1.358 79 F CB -0.143 38.912 39.000 0.091 0.000 1.040 79 F HN 0.009 nan 8.300 nan 0.000 0.505 80 Y N -1.172 119.225 120.300 0.162 0.000 2.364 80 Y HA 0.756 5.306 4.550 -0.001 0.000 0.340 80 Y C 0.438 176.362 175.900 0.040 0.000 0.975 80 Y CA -2.059 56.089 58.100 0.080 0.000 1.089 80 Y CB 0.221 38.721 38.460 0.066 0.000 1.192 80 Y HN -0.039 nan 8.280 nan 0.000 0.454 81 G N 2.384 111.223 108.800 0.065 0.000 2.744 81 G HA2 0.058 4.018 3.960 -0.001 0.000 0.257 81 G HA3 0.058 4.018 3.960 -0.001 0.000 0.257 81 G C -0.836 174.048 174.900 -0.027 0.000 1.244 81 G CA -0.946 44.147 45.100 -0.011 0.000 0.916 81 G HN 0.842 nan 8.290 nan 0.000 0.564 82 K N 0.342 120.725 120.400 -0.028 0.000 2.379 82 K HA 0.155 4.474 4.320 -0.001 0.000 0.284 82 K C 0.068 176.670 176.600 0.004 0.000 1.044 82 K CA -0.249 56.023 56.287 -0.025 0.000 0.974 82 K CB 0.328 32.819 32.500 -0.016 0.000 0.962 82 K HN 0.173 nan 8.250 nan 0.000 0.474 83 K N 2.254 122.662 120.400 0.013 0.000 2.132 83 K HA 0.169 4.489 4.320 -0.001 0.000 0.241 83 K C 1.050 177.659 176.600 0.015 0.000 1.000 83 K CA -0.530 55.771 56.287 0.024 0.000 0.911 83 K CB 1.118 33.648 32.500 0.050 0.000 1.093 83 K HN 0.580 nan 8.250 nan 0.000 0.460 84 T N -0.098 114.459 114.554 0.005 0.000 2.812 84 T HA -0.032 4.318 4.350 -0.001 0.000 0.264 84 T C 1.107 175.834 174.700 0.044 0.000 1.042 84 T CA 1.420 63.522 62.100 0.004 0.000 1.140 84 T CB -0.329 68.524 68.868 -0.025 0.000 0.870 84 T HN 0.856 nan 8.240 nan 0.000 0.445 85 G N 1.158 109.984 108.800 0.044 0.000 2.153 85 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.252 85 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.252 85 G C 0.330 175.270 174.900 0.067 0.000 0.994 85 G CA 0.304 45.438 45.100 0.057 0.000 0.698 85 G HN 1.109 nan 8.290 nan 0.000 0.521 86 C N -2.817 116.530 119.300 0.078 0.000 3.311 86 C HA 0.891 5.350 4.460 -0.001 0.000 0.325 86 C C -0.395 174.629 174.990 0.056 0.000 1.352 86 C CA -0.786 58.298 59.018 0.110 0.000 1.308 86 C CB 1.902 29.803 27.740 0.269 0.000 1.619 86 C HN 0.952 nan 8.230 nan 0.000 0.469 87 V N 0.555 120.516 119.914 0.079 0.000 2.971 87 V HA 0.583 4.702 4.120 -0.001 0.000 0.309 87 V C -1.132 175.010 176.094 0.080 0.000 1.130 87 V CA -0.359 61.941 62.300 0.001 0.000 0.964 87 V CB 2.247 34.098 31.823 0.047 0.000 1.029 87 V HN 0.856 nan 8.190 nan 0.000 0.427 88 F N 2.486 122.495 119.950 0.099 0.000 2.411 88 F HA 0.439 4.966 4.527 -0.001 0.000 0.350 88 F C 1.445 177.298 175.800 0.088 0.000 1.114 88 F CA 0.061 58.097 58.000 0.061 0.000 1.135 88 F CB 1.836 40.793 39.000 -0.072 0.000 1.120 88 F HN 0.671 nan 8.300 nan 0.000 0.495 89 G N 1.531 110.537 108.800 0.343 0.000 2.494 89 G HA2 -0.010 3.949 3.960 -0.001 0.000 0.216 89 G HA3 -0.010 3.949 3.960 -0.001 0.000 0.216 89 G C -0.206 174.809 174.900 0.191 0.000 1.140 89 G CA 0.637 45.877 45.100 0.233 0.000 0.801 89 G HN 0.688 nan 8.290 nan 0.000 0.536 90 D N -2.350 118.164 120.400 0.189 0.000 2.851 90 D HA 0.039 4.679 4.640 -0.001 0.000 0.339 90 D C 0.933 177.228 176.300 -0.008 0.000 1.347 90 D CA -0.159 53.912 54.000 0.119 0.000 0.888 90 D CB -0.101 40.812 40.800 0.188 0.000 1.431 90 D HN 0.142 nan 8.370 nan 0.000 0.509 91 E N -0.721 119.413 120.200 -0.109 0.000 2.418 91 E HA -0.144 4.205 4.350 -0.001 0.000 0.197 91 E C 0.466 176.842 176.600 -0.374 0.000 1.026 91 E CA 0.794 57.014 56.400 -0.301 0.000 0.862 91 E CB -0.416 29.061 29.700 -0.372 0.000 0.799 91 E HN 0.529 nan 8.360 nan 0.000 0.518 92 Y N 0.582 120.834 120.300 -0.080 0.000 2.462 92 Y HA 0.229 4.778 4.550 -0.001 0.000 0.261 92 Y C 2.417 178.242 175.900 -0.126 0.000 1.146 92 Y CA 0.176 58.218 58.100 -0.097 0.000 1.283 92 Y CB 0.536 38.952 38.460 -0.073 0.000 1.090 92 Y HN 0.008 nan 8.280 nan 0.000 0.526 93 S N -0.041 115.695 115.700 0.060 0.000 2.356 93 S HA -0.251 4.218 4.470 -0.001 0.000 0.223 93 S C 1.843 176.550 174.600 0.178 0.000 1.032 93 S CA 1.599 59.911 58.200 0.186 0.000 1.005 93 S CB -0.547 62.908 63.200 0.425 0.000 0.867 93 S HN 0.673 nan 8.310 nan 0.000 0.449 94 Y N 3.053 123.172 120.300 -0.301 0.000 2.097 94 Y HA -0.232 4.318 4.550 -0.001 0.000 0.282 94 Y C 2.543 178.479 175.900 0.060 0.000 1.152 94 Y CA 2.115 60.082 58.100 -0.222 0.000 1.136 94 Y CB -0.374 37.708 38.460 -0.629 0.000 0.975 94 Y HN 0.325 nan 8.280 nan 0.000 0.498 95 E N -0.590 119.369 120.200 -0.402 0.000 2.150 95 E HA -0.236 4.114 4.350 -0.001 0.000 0.193 95 E C 2.410 178.809 176.600 -0.336 0.000 0.985 95 E CA 1.246 57.367 56.400 -0.466 0.000 0.814 95 E CB -1.350 28.243 29.700 -0.178 0.000 0.752 95 E HN 0.546 nan 8.360 nan 0.000 0.466 96 C N 0.295 119.381 119.300 -0.357 0.000 2.422 96 C HA -0.117 4.342 4.460 -0.001 0.000 0.279 96 C C 1.105 175.533 174.990 -0.937 0.000 1.305 96 C CA 0.564 59.208 59.018 -0.623 0.000 1.757 96 C CB -1.042 26.183 27.740 -0.858 0.000 1.962 96 C HN 0.460 nan 8.230 nan 0.000 0.499 97 Y N -0.565 119.562 120.300 -0.288 0.000 2.578 97 Y HA 0.261 4.810 4.550 -0.001 0.000 0.317 97 Y C 1.399 177.213 175.900 -0.144 0.000 0.940 97 Y CA -0.343 57.257 58.100 -0.833 0.000 1.174 97 Y CB -0.246 37.882 38.460 -0.553 0.000 1.198 97 Y HN 0.126 nan 8.280 nan 0.000 0.597 98 K N 1.227 121.615 120.400 -0.020 0.000 2.063 98 K HA -0.221 4.099 4.320 -0.001 0.000 0.208 98 K C 1.875 178.622 176.600 0.245 0.000 1.048 98 K CA 1.765 58.028 56.287 -0.041 0.000 0.928 98 K CB 0.178 32.562 32.500 -0.193 0.000 0.713 98 K HN 0.477 nan 8.250 nan 0.000 0.442 99 E N -0.643 119.762 120.200 0.343 0.000 2.274 99 E HA -0.163 4.186 4.350 -0.001 0.000 0.194 99 E C 1.665 178.485 176.600 0.366 0.000 0.996 99 E CA 0.615 57.210 56.400 0.326 0.000 0.840 99 E CB -0.006 29.868 29.700 0.289 0.000 0.772 99 E HN 0.330 nan 8.360 nan 0.000 0.491 100 F N 0.071 120.212 119.950 0.319 0.000 2.094 100 F HA -0.097 4.429 4.527 -0.001 0.000 0.291 100 F C 1.662 177.591 175.800 0.216 0.000 1.109 100 F CA 1.125 59.250 58.000 0.208 0.000 1.221 100 F CB -0.543 38.533 39.000 0.126 0.000 1.014 100 F HN -0.080 nan 8.300 nan 0.000 0.473 101 F N 1.471 121.549 119.950 0.214 0.000 2.202 101 F HA -0.181 4.345 4.527 -0.001 0.000 0.301 101 F C 2.279 178.190 175.800 0.185 0.000 1.082 101 F CA 1.663 59.763 58.000 0.165 0.000 1.313 101 F CB -1.093 38.317 39.000 0.683 0.000 1.024 101 F HN 0.054 nan 8.300 nan 0.000 0.495 102 D N 0.034 120.702 120.400 0.447 0.000 2.144 102 D HA -0.136 4.503 4.640 -0.001 0.000 0.199 102 D C 2.204 178.621 176.300 0.196 0.000 0.984 102 D CA 1.018 55.226 54.000 0.346 0.000 0.834 102 D CB -0.185 40.793 40.800 0.297 0.000 0.955 102 D HN 0.238 nan 8.370 nan 0.000 0.465 103 K N 0.032 120.492 120.400 0.101 0.000 2.025 103 K HA -0.076 4.243 4.320 -0.001 0.000 0.207 103 K C 2.359 178.961 176.600 0.002 0.000 1.049 103 K CA 0.928 57.239 56.287 0.040 0.000 0.933 103 K CB -0.306 32.197 32.500 0.005 0.000 0.714 103 K HN 0.228 nan 8.250 nan 0.000 0.438 104 C N 1.004 120.238 119.300 -0.110 0.000 2.429 104 C HA -0.042 4.417 4.460 -0.001 0.000 0.277 104 C C 2.629 177.644 174.990 0.042 0.000 1.262 104 C CA 0.253 59.221 59.018 -0.084 0.000 1.733 104 C CB -0.802 26.824 27.740 -0.191 0.000 2.010 104 C HN 0.387 nan 8.230 nan 0.000 0.483 105 I N 0.801 121.458 120.570 0.146 0.000 2.286 105 I HA -0.218 3.951 4.170 -0.001 0.000 0.248 105 I C 2.757 179.035 176.117 0.269 0.000 1.115 105 I CA 1.577 63.031 61.300 0.257 0.000 1.392 105 I CB -0.467 37.721 38.000 0.315 0.000 1.065 105 I HN 0.477 nan 8.210 nan 0.000 0.418 106 E N 0.770 121.103 120.200 0.222 0.000 2.046 106 E HA -0.281 4.068 4.350 -0.001 0.000 0.190 106 E C 2.099 178.848 176.600 0.247 0.000 0.982 106 E CA 1.205 57.750 56.400 0.241 0.000 0.800 106 E CB 0.034 29.843 29.700 0.183 0.000 0.756 106 E HN 0.440 nan 8.360 nan 0.000 0.449 107 E N 0.352 120.650 120.200 0.162 0.000 2.058 107 E HA -0.219 4.131 4.350 -0.001 0.000 0.194 107 E C 2.045 178.725 176.600 0.134 0.000 0.997 107 E CA 1.533 58.030 56.400 0.162 0.000 0.801 107 E CB -0.083 29.666 29.700 0.082 0.000 0.746 107 E HN 0.309 nan 8.360 nan 0.000 0.450 108 I N -0.703 119.846 120.570 -0.037 0.000 2.333 108 I HA -0.176 3.993 4.170 -0.001 0.000 0.246 108 I C 1.688 177.558 176.117 -0.411 0.000 1.106 108 I CA 1.296 62.422 61.300 -0.291 0.000 1.411 108 I CB -0.086 37.579 38.000 -0.558 0.000 1.082 108 I HN 0.175 nan 8.210 nan 0.000 0.420 109 H N -1.676 117.366 119.070 -0.047 0.000 2.827 109 H HA 0.205 4.761 4.556 -0.001 0.000 0.269 109 H C -0.204 175.202 175.328 0.131 0.000 1.031 109 H CA -0.110 55.903 56.048 -0.058 0.000 1.202 109 H CB 0.270 30.010 29.762 -0.035 0.000 1.511 109 H HN 0.279 nan 8.280 nan 0.000 0.517 110 H N -1.173 118.136 119.070 0.398 0.000 2.713 110 H HA -0.217 4.338 4.556 -0.001 0.000 0.311 110 H C -0.827 174.717 175.328 0.361 0.000 1.175 110 H CA 0.024 56.258 56.048 0.309 0.000 1.143 110 H CB -1.799 28.113 29.762 0.250 0.000 1.434 110 H HN 0.256 nan 8.280 nan 0.000 0.418 111 F N 2.211 122.321 119.950 0.265 0.000 2.426 111 F HA 0.350 4.876 4.527 -0.001 0.000 0.348 111 F C 0.143 176.036 175.800 0.154 0.000 1.124 111 F CA -1.064 57.045 58.000 0.182 0.000 1.008 111 F CB 0.733 39.814 39.000 0.135 0.000 1.139 111 F HN -0.096 nan 8.300 nan 0.000 0.452 112 K N 6.854 127.165 120.400 -0.150 0.000 2.144 112 K HA 0.264 4.583 4.320 -0.001 0.000 0.270 112 K C -2.000 174.523 176.600 -0.129 0.000 1.005 112 K CA -1.558 54.680 56.287 -0.081 0.000 0.932 112 K CB 0.777 33.226 32.500 -0.085 0.000 1.021 112 K HN 0.295 nan 8.250 nan 0.000 0.462 113 P HA -0.141 nan 4.420 nan 0.000 0.220 113 P C 0.699 177.988 177.300 -0.018 0.000 1.144 113 P CA 1.244 64.369 63.100 0.042 0.000 0.800 113 P CB 0.204 31.956 31.700 0.086 0.000 0.772 114 S N -1.456 114.202 115.700 -0.070 0.000 2.428 114 S HA -0.045 4.425 4.470 -0.001 0.000 0.230 114 S C 0.735 175.243 174.600 -0.154 0.000 1.014 114 S CA 0.707 58.859 58.200 -0.080 0.000 0.957 114 S CB -0.682 62.476 63.200 -0.069 0.000 0.784 114 S HN 0.231 nan 8.310 nan 0.000 0.499 115 D N 2.401 122.586 120.400 -0.358 0.000 2.345 115 D HA 0.300 4.939 4.640 -0.001 0.000 0.247 115 D C -0.214 175.897 176.300 -0.316 0.000 1.108 115 D CA 0.229 53.876 54.000 -0.588 0.000 0.894 115 D CB 0.705 40.584 40.800 -1.536 0.000 1.203 115 D HN 0.243 nan 8.370 nan 0.000 0.430 116 K N 1.181 121.576 120.400 -0.010 0.000 2.358 116 K HA 0.239 4.558 4.320 -0.001 0.000 0.260 116 K C -0.374 176.456 176.600 0.383 0.000 0.956 116 K CA -0.865 55.537 56.287 0.192 0.000 0.834 116 K CB 1.588 34.146 32.500 0.096 0.000 1.102 116 K HN 0.395 nan 8.250 nan 0.000 0.431 117 H N 4.200 123.464 119.070 0.323 0.000 2.803 117 H HA 0.122 4.678 4.556 -0.001 0.000 0.330 117 H C -2.044 173.343 175.328 0.099 0.000 1.057 117 H CA -1.087 55.055 56.048 0.157 0.000 1.458 117 H CB 0.656 30.381 29.762 -0.061 0.000 1.470 117 H HN 0.406 nan 8.280 nan 0.000 0.560 118 P HA 0.119 nan 4.420 nan 0.000 0.272 118 P C -0.672 176.389 177.300 -0.398 0.000 1.254 118 P CA -0.469 62.433 63.100 -0.329 0.000 0.795 118 P CB 0.439 32.003 31.700 -0.226 0.000 1.022 119 A N 0.934 123.664 122.820 -0.150 0.000 2.332 119 A HA 0.481 4.801 4.320 -0.001 0.000 0.258 119 A C -1.876 175.697 177.584 -0.018 0.000 1.087 119 A CA -1.120 50.879 52.037 -0.063 0.000 0.802 119 A CB -1.485 17.486 19.000 -0.047 0.000 1.042 119 A HN 0.462 nan 8.150 nan 0.000 0.489 120 P HA 0.249 nan 4.420 nan 0.000 0.271 120 P C -1.061 176.309 177.300 0.117 0.000 1.233 120 P CA 0.106 63.310 63.100 0.173 0.000 0.789 120 P CB 0.529 32.387 31.700 0.262 0.000 0.951 121 D N 1.145 121.641 120.400 0.161 0.000 2.591 121 D HA 0.251 4.890 4.640 -0.001 0.000 0.222 121 D C -0.716 175.718 176.300 0.223 0.000 1.360 121 D CA -0.268 53.819 54.000 0.146 0.000 0.967 121 D CB 0.561 41.433 40.800 0.119 0.000 1.456 121 D HN 0.169 nan 8.370 nan 0.000 0.588 122 L N 2.625 123.956 121.223 0.179 0.000 3.347 122 L HA 0.231 4.570 4.340 -0.001 0.000 0.306 122 L C 0.229 177.150 176.870 0.086 0.000 1.301 122 L CA -0.333 54.616 54.840 0.181 0.000 0.985 122 L CB 0.823 42.937 42.059 0.092 0.000 1.400 122 L HN 0.189 nan 8.230 nan 0.000 0.601 123 D N 0.443 120.902 120.400 0.098 0.000 2.455 123 D HA -0.008 4.632 4.640 -0.001 0.000 0.234 123 D C 1.537 177.849 176.300 0.021 0.000 1.224 123 D CA -0.068 53.935 54.000 0.004 0.000 0.999 123 D CB 0.538 41.332 40.800 -0.010 0.000 1.072 123 D HN 0.449 nan 8.370 nan 0.000 0.514 124 H N 1.679 120.704 119.070 -0.074 0.000 2.489 124 H HA -0.042 4.514 4.556 -0.001 0.000 0.293 124 H C 1.153 176.526 175.328 0.075 0.000 1.066 124 H CA 0.971 56.995 56.048 -0.041 0.000 1.305 124 H CB 0.001 29.524 29.762 -0.399 0.000 1.386 124 H HN 0.199 nan 8.280 nan 0.000 0.551 125 N N 1.039 119.423 118.700 -0.526 0.000 2.348 125 N HA -0.117 4.622 4.740 -0.001 0.000 0.185 125 N C 0.937 176.404 175.510 -0.072 0.000 1.019 125 N CA 1.198 54.078 53.050 -0.283 0.000 0.880 125 N CB -0.034 38.273 38.487 -0.300 0.000 0.965 125 N HN 0.576 nan 8.380 nan 0.000 0.437 126 K N 0.282 120.673 120.400 -0.016 0.000 2.387 126 K HA 0.123 4.442 4.320 -0.001 0.000 0.198 126 K C 0.003 176.647 176.600 0.073 0.000 1.022 126 K CA -0.368 55.936 56.287 0.028 0.000 1.128 126 K CB 0.276 32.793 32.500 0.029 0.000 0.853 126 K HN -0.016 nan 8.250 nan 0.000 0.523 127 L N 1.955 123.256 121.223 0.131 0.000 2.477 127 L HA 0.023 4.362 4.340 -0.001 0.000 0.272 127 L C -0.518 176.384 176.870 0.053 0.000 1.157 127 L CA 0.206 55.114 54.840 0.113 0.000 0.889 127 L CB 0.755 42.934 42.059 0.199 0.000 1.158 127 L HN -0.194 nan 8.230 nan 0.000 0.473 128 V N 5.821 125.749 119.914 0.024 0.000 2.353 128 V HA 0.467 4.586 4.120 -0.001 0.000 0.264 128 V C 0.977 177.058 176.094 -0.021 0.000 1.049 128 V CA 0.133 62.435 62.300 0.004 0.000 0.896 128 V CB 0.241 32.067 31.823 0.006 0.000 1.025 128 V HN 1.031 nan 8.190 nan 0.000 0.475 129 G N 4.116 112.890 108.800 -0.043 0.000 2.326 129 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.286 129 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.286 129 G C 0.693 175.459 174.900 -0.223 0.000 1.096 129 G CA -0.078 44.961 45.100 -0.101 0.000 1.003 129 G HN 1.293 nan 8.290 nan 0.000 0.503 130 G N -1.050 107.624 108.800 -0.209 0.000 3.279 130 G HA2 0.411 4.370 3.960 -0.001 0.000 0.230 130 G HA3 0.411 4.370 3.960 -0.001 0.000 0.230 130 G C 0.489 175.002 174.900 -0.645 0.000 1.230 130 G CA 0.563 45.424 45.100 -0.399 0.000 0.891 130 G HN 1.054 nan 8.290 nan 0.000 0.518 131 V N 1.357 120.934 119.914 -0.561 0.000 2.328 131 V HA 0.520 4.640 4.120 -0.001 0.000 0.278 131 V C -0.643 175.213 176.094 -0.397 0.000 1.021 131 V CA -0.888 61.174 62.300 -0.397 0.000 0.838 131 V CB 0.381 32.113 31.823 -0.151 0.000 0.999 131 V HN 0.130 nan 8.190 nan 0.000 0.447 132 F N 1.240 121.220 119.950 0.050 0.000 2.497 132 F HA 0.506 5.032 4.527 -0.001 0.000 0.331 132 F C 0.827 176.679 175.800 0.087 0.000 1.060 132 F CA -1.401 56.635 58.000 0.059 0.000 0.989 132 F CB 0.892 39.930 39.000 0.064 0.000 1.245 132 F HN 0.398 nan 8.300 nan 0.000 0.486 133 E N 1.017 121.422 120.200 0.342 0.000 2.417 133 E HA -0.034 4.315 4.350 -0.001 0.000 0.261 133 E C -0.069 176.698 176.600 0.278 0.000 1.000 133 E CA 0.041 56.613 56.400 0.286 0.000 0.919 133 E CB 0.431 30.356 29.700 0.374 0.000 0.955 133 E HN 0.478 nan 8.360 nan 0.000 0.455 134 D N 2.935 123.445 120.400 0.184 0.000 2.218 134 D HA -0.166 4.473 4.640 -0.001 0.000 0.204 134 D C 1.564 177.919 176.300 0.090 0.000 0.976 134 D CA 0.991 55.073 54.000 0.136 0.000 0.853 134 D CB 0.074 40.931 40.800 0.096 0.000 0.939 134 D HN 0.377 nan 8.370 nan 0.000 0.481 135 K N -0.578 119.856 120.400 0.056 0.000 2.077 135 K HA -0.236 4.084 4.320 -0.001 0.000 0.213 135 K C 1.630 178.127 176.600 -0.170 0.000 1.051 135 K CA 1.509 57.733 56.287 -0.105 0.000 0.929 135 K CB -0.071 32.293 32.500 -0.226 0.000 0.715 135 K HN 0.246 nan 8.250 nan 0.000 0.451 136 Y N -0.778 119.562 120.300 0.067 0.000 2.353 136 Y HA 0.120 4.669 4.550 -0.001 0.000 0.294 136 Y C 0.543 176.467 175.900 0.040 0.000 1.135 136 Y CA -0.192 57.938 58.100 0.050 0.000 1.176 136 Y CB 0.583 39.063 38.460 0.032 0.000 1.124 136 Y HN -0.262 nan 8.280 nan 0.000 0.537 137 V N 2.647 122.691 119.914 0.217 0.000 2.348 137 V HA 0.117 4.236 4.120 -0.001 0.000 0.270 137 V C 0.459 176.638 176.094 0.142 0.000 1.037 137 V CA -0.483 61.899 62.300 0.138 0.000 0.872 137 V CB 1.304 33.188 31.823 0.103 0.000 1.002 137 V HN 0.231 nan 8.190 nan 0.000 0.464 138 K N 2.506 122.987 120.400 0.135 0.000 2.242 138 K HA 0.203 4.523 4.320 -0.001 0.000 0.200 138 K C 0.685 177.360 176.600 0.125 0.000 1.050 138 K CA 0.579 56.941 56.287 0.126 0.000 0.981 138 K CB 0.468 33.047 32.500 0.132 0.000 0.795 138 K HN 0.777 nan 8.250 nan 0.000 0.477 139 S N -0.706 115.061 115.700 0.112 0.000 2.615 139 S HA 0.616 5.085 4.470 -0.001 0.000 0.269 139 S C -0.531 174.053 174.600 -0.028 0.000 1.161 139 S CA -1.121 57.109 58.200 0.049 0.000 0.817 139 S CB 1.655 64.883 63.200 0.047 0.000 1.131 139 S HN 0.276 nan 8.310 nan 0.000 0.467 140 C N -0.277 119.009 119.300 -0.025 0.000 3.288 140 C HA 1.031 5.490 4.460 -0.001 0.000 0.318 140 C C -1.060 173.906 174.990 -0.040 0.000 1.356 140 C CA -0.743 58.248 59.018 -0.044 0.000 1.359 140 C CB 1.655 29.429 27.740 0.058 0.000 1.688 140 C HN 1.448 nan 8.230 nan 0.000 0.467 141 R N 0.320 120.784 120.500 -0.060 0.000 2.728 141 R HA 0.744 5.084 4.340 -0.001 0.000 0.274 141 R C -2.512 173.728 176.300 -0.100 0.000 1.032 141 R CA -0.703 55.366 56.100 -0.051 0.000 0.866 141 R CB 0.576 30.842 30.300 -0.058 0.000 1.263 141 R HN 0.961 nan 8.270 nan 0.000 0.475 142 I N 1.963 122.454 120.570 -0.133 0.000 2.548 142 I HA 0.461 4.631 4.170 -0.001 0.000 0.287 142 I C -0.605 175.331 176.117 -0.302 0.000 1.103 142 I CA -0.904 60.200 61.300 -0.326 0.000 1.049 142 I CB 2.247 39.905 38.000 -0.570 0.000 1.232 142 I HN 0.737 nan 8.210 nan 0.000 0.429 143 R N 4.927 125.285 120.500 -0.236 0.000 2.795 143 R HA 0.927 5.266 4.340 -0.001 0.000 0.275 143 R C -0.972 175.327 176.300 -0.002 0.000 0.981 143 R CA -0.612 55.452 56.100 -0.061 0.000 0.917 143 R CB 1.860 32.105 30.300 -0.092 0.000 1.202 143 R HN 0.719 nan 8.270 nan 0.000 0.469 144 C N -0.582 118.810 119.300 0.154 0.000 3.171 144 C HA 0.981 5.441 4.460 -0.001 0.000 0.308 144 C C 0.076 175.079 174.990 0.022 0.000 1.334 144 C CA -0.521 58.561 59.018 0.107 0.000 1.473 144 C CB 1.355 29.242 27.740 0.245 0.000 1.866 144 C HN 1.093 nan 8.230 nan 0.000 0.465 145 G N 1.372 110.163 108.800 -0.015 0.000 2.400 145 G HA2 0.781 4.741 3.960 -0.001 0.000 0.333 145 G HA3 0.781 4.741 3.960 -0.001 0.000 0.333 145 G C -1.009 173.856 174.900 -0.058 0.000 1.143 145 G CA -0.518 44.562 45.100 -0.033 0.000 0.914 145 G HN 0.897 nan 8.290 nan 0.000 0.480 146 R N 0.003 120.470 120.500 -0.055 0.000 2.836 146 R HA 0.738 5.078 4.340 -0.001 0.000 0.269 146 R C -1.073 175.241 176.300 0.023 0.000 1.010 146 R CA -0.774 55.291 56.100 -0.057 0.000 0.930 146 R CB 2.186 32.413 30.300 -0.123 0.000 1.218 146 R HN 0.534 nan 8.270 nan 0.000 0.473 147 S N -0.001 115.745 115.700 0.076 0.000 2.569 147 S HA 0.388 4.857 4.470 -0.001 0.000 0.280 147 S C -0.636 174.111 174.600 0.244 0.000 1.111 147 S CA -0.754 57.557 58.200 0.184 0.000 0.887 147 S CB 2.459 65.677 63.200 0.030 0.000 1.095 147 S HN 0.263 nan 8.310 nan 0.000 0.476 148 V N 3.013 123.165 119.914 0.396 0.000 2.427 148 V HA 0.225 4.344 4.120 -0.001 0.000 0.268 148 V C 0.601 176.786 176.094 0.151 0.000 1.046 148 V CA -0.385 62.002 62.300 0.145 0.000 0.970 148 V CB 0.439 32.208 31.823 -0.091 0.000 1.001 148 V HN 0.796 nan 8.190 nan 0.000 0.476 149 K N 3.986 124.449 120.400 0.105 0.000 2.469 149 K HA 0.315 4.634 4.320 -0.001 0.000 0.274 149 K C 1.187 177.825 176.600 0.063 0.000 0.983 149 K CA 0.977 57.302 56.287 0.063 0.000 0.974 149 K CB 0.240 32.766 32.500 0.043 0.000 0.913 149 K HN 1.027 nan 8.250 nan 0.000 0.493 150 G N 1.191 110.015 108.800 0.039 0.000 2.148 150 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.254 150 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.254 150 G C -0.462 174.495 174.900 0.094 0.000 0.981 150 G CA 0.172 45.313 45.100 0.068 0.000 0.670 150 G HN 0.508 nan 8.290 nan 0.000 0.528 151 V N 0.004 119.982 119.914 0.107 0.000 2.789 151 V HA 0.542 4.661 4.120 -0.001 0.000 0.311 151 V C 1.185 177.398 176.094 0.197 0.000 1.073 151 V CA -0.864 61.513 62.300 0.128 0.000 0.921 151 V CB 1.679 33.538 31.823 0.059 0.000 1.009 151 V HN 0.415 nan 8.190 nan 0.000 0.426 152 C N 3.495 122.904 119.300 0.181 0.000 2.775 152 C HA 0.270 4.729 4.460 -0.001 0.000 0.391 152 C C 0.742 175.864 174.990 0.219 0.000 1.295 152 C CA -0.196 58.929 59.018 0.180 0.000 2.119 152 C CB -0.573 27.259 27.740 0.153 0.000 2.705 152 C HN 0.660 nan 8.230 nan 0.000 0.710 153 L N 2.440 123.735 121.223 0.120 0.000 2.448 153 L HA 0.279 4.619 4.340 -0.001 0.000 0.258 153 L C -1.324 175.584 176.870 0.064 0.000 1.104 153 L CA -1.358 53.471 54.840 -0.019 0.000 0.800 153 L CB 0.159 42.188 42.059 -0.050 0.000 1.241 153 L HN 0.385 nan 8.230 nan 0.000 0.472 154 P HA -0.174 nan 4.420 nan 0.000 0.218 154 P C -1.618 175.742 177.300 0.100 0.000 1.154 154 P CA 1.726 64.883 63.100 0.094 0.000 0.872 154 P CB -0.734 31.009 31.700 0.072 0.000 0.790 155 P HA -0.102 nan 4.420 nan 0.000 0.217 155 P C 1.015 178.371 177.300 0.094 0.000 1.150 155 P CA 2.076 65.228 63.100 0.086 0.000 0.832 155 P CB -0.425 31.327 31.700 0.087 0.000 0.787 156 A N -1.648 121.235 122.820 0.106 0.000 2.419 156 A HA 0.284 4.604 4.320 -0.001 0.000 0.233 156 A C 1.046 178.693 177.584 0.106 0.000 1.217 156 A CA -0.227 51.873 52.037 0.105 0.000 0.944 156 A CB -0.870 18.201 19.000 0.118 0.000 1.025 156 A HN 0.175 nan 8.150 nan 0.000 0.524 157 M N 0.780 120.452 119.600 0.119 0.000 2.243 157 M HA 0.485 4.964 4.480 -0.001 0.000 0.341 157 M C 0.279 176.637 176.300 0.096 0.000 1.130 157 M CA 0.054 55.427 55.300 0.122 0.000 1.162 157 M CB 0.442 33.142 32.600 0.167 0.000 1.497 157 M HN 0.215 nan 8.290 nan 0.000 0.456 158 S N 2.210 117.957 115.700 0.079 0.000 2.707 158 S HA 0.438 4.907 4.470 -0.001 0.000 0.276 158 S C 0.742 175.373 174.600 0.052 0.000 1.179 158 S CA -0.851 57.386 58.200 0.061 0.000 0.992 158 S CB 1.588 64.819 63.200 0.052 0.000 1.030 158 S HN 0.890 nan 8.310 nan 0.000 0.554 159 R N 0.340 120.865 120.500 0.042 0.000 2.073 159 R HA -0.058 4.281 4.340 -0.001 0.000 0.234 159 R C 2.633 178.945 176.300 0.019 0.000 1.134 159 R CA 1.510 57.629 56.100 0.031 0.000 0.952 159 R CB -1.096 29.220 30.300 0.026 0.000 0.850 159 R HN 0.823 nan 8.270 nan 0.000 0.433 160 A N 1.097 123.929 122.820 0.019 0.000 1.908 160 A HA -0.238 4.082 4.320 -0.001 0.000 0.218 160 A C 1.926 179.513 177.584 0.005 0.000 1.181 160 A CA 1.627 53.671 52.037 0.011 0.000 0.627 160 A CB -0.398 18.611 19.000 0.016 0.000 0.818 160 A HN 0.357 nan 8.150 nan 0.000 0.445 161 E N -1.151 119.058 120.200 0.016 0.000 2.072 161 E HA -0.160 4.189 4.350 -0.001 0.000 0.191 161 E C 2.349 178.936 176.600 -0.021 0.000 0.985 161 E CA 0.914 57.318 56.400 0.007 0.000 0.801 161 E CB -0.117 29.608 29.700 0.041 0.000 0.750 161 E HN 0.582 nan 8.360 nan 0.000 0.452 162 R N 0.738 121.240 120.500 0.003 0.000 2.075 162 R HA -0.104 4.235 4.340 -0.001 0.000 0.232 162 R C 2.199 178.478 176.300 -0.035 0.000 1.126 162 R CA 1.208 57.304 56.100 -0.006 0.000 0.963 162 R CB 0.080 30.397 30.300 0.028 0.000 0.858 162 R HN -0.064 nan 8.270 nan 0.000 0.435 163 R N 0.329 120.814 120.500 -0.026 0.000 2.120 163 R HA -0.079 4.261 4.340 -0.001 0.000 0.234 163 R C 2.197 178.463 176.300 -0.057 0.000 1.123 163 R CA 0.963 57.044 56.100 -0.031 0.000 0.975 163 R CB -0.364 29.925 30.300 -0.018 0.000 0.866 163 R HN 0.249 nan 8.270 nan 0.000 0.446 164 L N 0.178 121.357 121.223 -0.072 0.000 2.005 164 L HA -0.162 4.177 4.340 -0.001 0.000 0.207 164 L C 1.885 178.648 176.870 -0.178 0.000 1.072 164 L CA 1.622 56.397 54.840 -0.109 0.000 0.744 164 L CB -0.415 41.592 42.059 -0.088 0.000 0.895 164 L HN 0.080 nan 8.230 nan 0.000 0.433 165 V N 0.474 120.271 119.914 -0.195 0.000 2.282 165 V HA -0.366 3.753 4.120 -0.001 0.000 0.249 165 V C 2.552 178.530 176.094 -0.194 0.000 1.057 165 V CA 2.281 64.430 62.300 -0.252 0.000 1.032 165 V CB -0.697 30.922 31.823 -0.339 0.000 0.645 165 V HN 0.573 nan 8.190 nan 0.000 0.447 166 E N 0.100 120.224 120.200 -0.126 0.000 2.058 166 E HA -0.296 4.053 4.350 -0.001 0.000 0.194 166 E C 2.387 178.890 176.600 -0.162 0.000 0.997 166 E CA 1.719 58.060 56.400 -0.098 0.000 0.801 166 E CB -0.160 29.537 29.700 -0.005 0.000 0.746 166 E HN 0.525 nan 8.360 nan 0.000 0.450 167 K N 0.239 120.554 120.400 -0.142 0.000 2.002 167 K HA -0.134 4.186 4.320 -0.001 0.000 0.209 167 K C 2.161 178.640 176.600 -0.203 0.000 1.048 167 K CA 1.504 57.702 56.287 -0.147 0.000 0.930 167 K CB -0.146 32.286 32.500 -0.113 0.000 0.714 167 K HN 0.095 nan 8.250 nan 0.000 0.438 168 V N 0.949 120.707 119.914 -0.260 0.000 2.332 168 V HA -0.231 3.888 4.120 -0.001 0.000 0.248 168 V C 2.364 178.305 176.094 -0.255 0.000 1.055 168 V CA 1.549 63.660 62.300 -0.315 0.000 1.038 168 V CB -0.183 31.345 31.823 -0.493 0.000 0.651 168 V HN 0.132 nan 8.190 nan 0.000 0.450 169 V N 0.514 120.271 119.914 -0.262 0.000 2.331 169 V HA -0.142 3.977 4.120 -0.001 0.000 0.242 169 V C 2.636 178.517 176.094 -0.356 0.000 1.034 169 V CA 1.770 63.908 62.300 -0.270 0.000 1.027 169 V CB -0.582 31.105 31.823 -0.226 0.000 0.667 169 V HN 0.721 nan 8.190 nan 0.000 0.457 170 S N 0.411 115.847 115.700 -0.440 0.000 2.370 170 S HA -0.288 4.181 4.470 -0.001 0.000 0.226 170 S C 1.651 176.053 174.600 -0.330 0.000 1.033 170 S CA 1.859 59.717 58.200 -0.569 0.000 1.011 170 S CB -0.640 62.060 63.200 -0.833 0.000 0.852 170 S HN 0.548 nan 8.310 nan 0.000 0.457 171 D N 2.413 122.670 120.400 -0.238 0.000 2.097 171 D HA 0.058 4.698 4.640 -0.001 0.000 0.195 171 D C 2.332 178.541 176.300 -0.153 0.000 0.989 171 D CA 1.561 55.471 54.000 -0.151 0.000 0.827 171 D CB -0.772 39.959 40.800 -0.116 0.000 0.966 171 D HN 0.527 nan 8.370 nan 0.000 0.456 172 A N 0.517 123.224 122.820 -0.189 0.000 1.877 172 A HA -0.120 4.199 4.320 -0.001 0.000 0.216 172 A C 2.407 179.844 177.584 -0.246 0.000 1.186 172 A CA 0.984 52.912 52.037 -0.183 0.000 0.620 172 A CB -0.887 18.006 19.000 -0.179 0.000 0.822 172 A HN 0.214 nan 8.150 nan 0.000 0.443 173 L N -0.418 120.566 121.223 -0.399 0.000 2.043 173 L HA -0.190 4.150 4.340 -0.001 0.000 0.212 173 L C 2.750 179.434 176.870 -0.310 0.000 1.075 173 L CA 1.227 55.670 54.840 -0.660 0.000 0.752 173 L CB -0.848 40.451 42.059 -1.267 0.000 0.891 173 L HN 0.491 nan 8.230 nan 0.000 0.432 174 G N -0.656 108.061 108.800 -0.138 0.000 2.501 174 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.220 174 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.220 174 G C 1.450 176.362 174.900 0.020 0.000 1.114 174 G CA 0.704 45.825 45.100 0.036 0.000 0.757 174 G HN 0.526 nan 8.290 nan 0.000 0.559 175 G N -0.206 108.572 108.800 -0.037 0.000 2.880 175 G HA2 0.266 4.226 3.960 -0.001 0.000 0.209 175 G HA3 0.266 4.226 3.960 -0.001 0.000 0.209 175 G C 0.620 175.517 174.900 -0.005 0.000 1.157 175 G CA -0.490 44.597 45.100 -0.023 0.000 0.779 175 G HN 0.370 nan 8.290 nan 0.000 0.539 176 L N 1.218 122.448 121.223 0.011 0.000 2.416 176 L HA 0.346 4.685 4.340 -0.001 0.000 0.272 176 L C 0.466 177.392 176.870 0.093 0.000 1.161 176 L CA -0.163 54.706 54.840 0.048 0.000 0.845 176 L CB 1.039 43.150 42.059 0.086 0.000 1.119 176 L HN 0.266 nan 8.230 nan 0.000 0.464 177 K N 1.675 122.109 120.400 0.057 0.000 2.395 177 K HA 0.901 5.220 4.320 -0.001 0.000 0.245 177 K C 0.226 176.850 176.600 0.039 0.000 1.017 177 K CA -0.383 55.935 56.287 0.052 0.000 0.852 177 K CB 1.801 34.318 32.500 0.028 0.000 1.311 177 K HN 0.589 nan 8.250 nan 0.000 0.452 178 G N 1.420 110.240 108.800 0.034 0.000 2.512 178 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.254 178 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.254 178 G C 0.372 175.290 174.900 0.030 0.000 1.199 178 G CA 0.593 45.705 45.100 0.021 0.000 0.941 178 G HN 0.972 nan 8.290 nan 0.000 0.569 179 D N 0.588 120.995 120.400 0.012 0.000 2.265 179 D HA -0.054 4.585 4.640 -0.001 0.000 0.208 179 D C 2.327 178.652 176.300 0.041 0.000 0.977 179 D CA 1.631 55.641 54.000 0.016 0.000 0.871 179 D CB -0.282 40.511 40.800 -0.012 0.000 0.925 179 D HN 0.512 nan 8.370 nan 0.000 0.485 180 L N -0.090 121.159 121.223 0.044 0.000 2.591 180 L HA 0.271 4.610 4.340 -0.001 0.000 0.228 180 L C 1.155 178.213 176.870 0.315 0.000 1.133 180 L CA -0.249 54.673 54.840 0.136 0.000 0.880 180 L CB -0.197 41.880 42.059 0.029 0.000 1.033 180 L HN -0.006 nan 8.230 nan 0.000 0.450 181 A N -0.015 122.926 122.820 0.203 0.000 2.388 181 A HA 0.603 4.923 4.320 -0.001 0.000 0.257 181 A C 0.475 178.144 177.584 0.141 0.000 1.095 181 A CA 0.474 52.647 52.037 0.225 0.000 0.791 181 A CB 0.503 19.576 19.000 0.123 0.000 1.029 181 A HN 0.287 nan 8.150 nan 0.000 0.489 182 G N 0.678 109.549 108.800 0.118 0.000 2.772 182 G HA2 0.658 4.617 3.960 -0.001 0.000 0.284 182 G HA3 0.658 4.617 3.960 -0.001 0.000 0.284 182 G C -0.915 173.801 174.900 -0.306 0.000 1.217 182 G CA -0.102 44.793 45.100 -0.341 0.000 0.831 182 G HN 1.120 nan 8.290 nan 0.000 0.523 183 K N -1.590 118.407 120.400 -0.671 0.000 2.533 183 K HA 0.628 4.947 4.320 -0.001 0.000 0.272 183 K C -2.110 174.277 176.600 -0.355 0.000 0.985 183 K CA -0.948 55.109 56.287 -0.383 0.000 0.876 183 K CB 2.376 34.656 32.500 -0.367 0.000 1.452 183 K HN 0.457 nan 8.250 nan 0.000 0.439 184 Y N 1.395 121.564 120.300 -0.218 0.000 2.334 184 Y HA 0.415 4.965 4.550 -0.001 0.000 0.328 184 Y C -1.592 174.130 175.900 -0.296 0.000 1.130 184 Y CA -0.935 57.163 58.100 -0.004 0.000 1.163 184 Y CB 1.070 39.623 38.460 0.156 0.000 1.207 184 Y HN 0.556 nan 8.280 nan 0.000 0.471 185 Y N 6.793 126.850 120.300 -0.406 0.000 2.681 185 Y HA 0.347 4.897 4.550 -0.001 0.000 0.347 185 Y C -2.389 173.105 175.900 -0.677 0.000 1.029 185 Y CA -2.792 55.061 58.100 -0.412 0.000 1.279 185 Y CB 0.641 39.025 38.460 -0.127 0.000 1.096 185 Y HN 0.473 nan 8.280 nan 0.000 0.580 186 P HA 0.060 nan 4.420 nan 0.000 0.268 186 P C 0.844 177.987 177.300 -0.262 0.000 1.205 186 P CA 0.056 62.830 63.100 -0.545 0.000 0.771 186 P CB 1.479 32.960 31.700 -0.366 0.000 0.858 187 L N 2.046 123.127 121.223 -0.237 0.000 2.141 187 L HA -0.138 4.202 4.340 -0.001 0.000 0.209 187 L C 2.538 179.301 176.870 -0.178 0.000 1.094 187 L CA 2.304 57.000 54.840 -0.240 0.000 0.763 187 L CB -1.136 40.706 42.059 -0.361 0.000 0.908 187 L HN 0.486 nan 8.230 nan 0.000 0.437 188 T N -2.448 112.006 114.554 -0.166 0.000 2.985 188 T HA -0.082 4.267 4.350 -0.001 0.000 0.266 188 T C 1.413 176.064 174.700 -0.083 0.000 1.076 188 T CA 1.332 63.358 62.100 -0.122 0.000 1.135 188 T CB -0.201 68.598 68.868 -0.116 0.000 0.890 188 T HN 0.401 nan 8.240 nan 0.000 0.480 189 T N -0.386 114.117 114.554 -0.085 0.000 3.215 189 T HA 0.470 4.819 4.350 -0.001 0.000 0.271 189 T C 0.172 174.839 174.700 -0.056 0.000 1.012 189 T CA -0.653 61.410 62.100 -0.061 0.000 0.899 189 T CB -0.367 68.467 68.868 -0.057 0.000 1.089 189 T HN 0.279 nan 8.240 nan 0.000 0.552 190 M N 4.470 124.031 119.600 -0.064 0.000 2.252 190 M HA 0.223 4.702 4.480 -0.001 0.000 0.348 190 M C 0.351 176.635 176.300 -0.026 0.000 1.334 190 M CA -0.489 54.785 55.300 -0.044 0.000 1.071 190 M CB 0.099 32.660 32.600 -0.065 0.000 1.763 190 M HN 0.479 nan 8.290 nan 0.000 0.452 191 N N 3.009 121.705 118.700 -0.008 0.000 2.458 191 N HA 0.199 4.939 4.740 -0.001 0.000 0.271 191 N C 0.017 175.520 175.510 -0.010 0.000 1.210 191 N CA -0.372 52.675 53.050 -0.007 0.000 0.978 191 N CB 0.594 39.083 38.487 0.002 0.000 1.206 191 N HN 0.815 nan 8.380 nan 0.000 0.536 192 E N 0.509 120.702 120.200 -0.012 0.000 2.204 192 E HA -0.197 4.152 4.350 -0.001 0.000 0.194 192 E C 0.991 177.580 176.600 -0.018 0.000 0.989 192 E CA 0.883 57.272 56.400 -0.017 0.000 0.824 192 E CB -0.092 29.598 29.700 -0.016 0.000 0.756 192 E HN 0.569 nan 8.360 nan 0.000 0.477 193 K N 1.072 121.467 120.400 -0.008 0.000 1.985 193 K HA -0.145 4.174 4.320 -0.001 0.000 0.210 193 K C 1.702 178.297 176.600 -0.009 0.000 1.047 193 K CA 1.660 57.944 56.287 -0.005 0.000 0.932 193 K CB -0.253 32.253 32.500 0.009 0.000 0.716 193 K HN 0.116 nan 8.250 nan 0.000 0.439 194 D N 0.807 121.213 120.400 0.011 0.000 2.183 194 D HA -0.130 4.509 4.640 -0.001 0.000 0.203 194 D C 2.106 178.355 176.300 -0.085 0.000 0.969 194 D CA 0.943 54.939 54.000 -0.005 0.000 0.842 194 D CB -0.090 40.782 40.800 0.121 0.000 0.957 194 D HN 0.232 nan 8.370 nan 0.000 0.484 195 Q N 1.385 121.151 119.800 -0.058 0.000 2.045 195 Q HA -0.202 4.138 4.340 -0.001 0.000 0.206 195 Q C 1.824 177.776 176.000 -0.080 0.000 0.991 195 Q CA 1.698 57.457 55.803 -0.072 0.000 0.851 195 Q CB -0.031 28.677 28.738 -0.051 0.000 0.911 195 Q HN 0.268 nan 8.270 nan 0.000 0.418 196 E N -0.575 119.585 120.200 -0.067 0.000 2.077 196 E HA -0.254 4.095 4.350 -0.001 0.000 0.193 196 E C 2.083 178.621 176.600 -0.103 0.000 0.989 196 E CA 1.117 57.474 56.400 -0.071 0.000 0.800 196 E CB -0.102 29.564 29.700 -0.056 0.000 0.746 196 E HN 0.315 nan 8.360 nan 0.000 0.452 197 Q N 1.125 120.856 119.800 -0.115 0.000 2.061 197 Q HA -0.140 4.200 4.340 -0.001 0.000 0.204 197 Q C 2.054 177.914 176.000 -0.233 0.000 0.984 197 Q CA 1.455 57.163 55.803 -0.159 0.000 0.846 197 Q CB -0.365 28.295 28.738 -0.130 0.000 0.902 197 Q HN 0.294 nan 8.270 nan 0.000 0.421 198 L N -0.466 120.630 121.223 -0.213 0.000 2.083 198 L HA -0.175 4.164 4.340 -0.001 0.000 0.209 198 L C 2.330 179.120 176.870 -0.132 0.000 1.083 198 L CA 1.066 55.791 54.840 -0.192 0.000 0.752 198 L CB -0.410 41.566 42.059 -0.140 0.000 0.899 198 L HN 0.281 nan 8.230 nan 0.000 0.433 199 I N -0.544 119.965 120.570 -0.103 0.000 2.315 199 I HA -0.265 3.904 4.170 -0.001 0.000 0.248 199 I C 2.560 178.599 176.117 -0.131 0.000 1.117 199 I CA 1.065 62.333 61.300 -0.054 0.000 1.404 199 I CB -0.308 37.672 38.000 -0.033 0.000 1.071 199 I HN 0.283 nan 8.210 nan 0.000 0.419 200 E N 0.814 120.893 120.200 -0.202 0.000 2.209 200 E HA -0.254 4.095 4.350 -0.001 0.000 0.196 200 E C 0.934 177.243 176.600 -0.485 0.000 0.993 200 E CA 1.249 57.481 56.400 -0.281 0.000 0.819 200 E CB 0.107 29.673 29.700 -0.223 0.000 0.745 200 E HN 0.470 nan 8.360 nan 0.000 0.477 201 D N -0.928 119.140 120.400 -0.553 0.000 2.360 201 D HA -0.016 4.624 4.640 -0.001 0.000 0.210 201 D C -0.225 175.755 176.300 -0.534 0.000 1.047 201 D CA 0.226 53.757 54.000 -0.782 0.000 0.854 201 D CB 0.271 40.237 40.800 -1.389 0.000 0.936 201 D HN 0.219 nan 8.370 nan 0.000 0.514 202 H N -0.891 118.134 119.070 -0.076 0.000 2.903 202 H HA -0.174 4.381 4.556 -0.001 0.000 0.285 202 H C 0.538 176.139 175.328 0.455 0.000 1.231 202 H CA 0.249 56.391 56.048 0.156 0.000 1.135 202 H CB -2.118 27.739 29.762 0.157 0.000 1.328 202 H HN 0.209 nan 8.280 nan 0.000 0.388 203 F N -0.266 119.810 119.950 0.210 0.000 2.754 203 F HA 0.196 4.723 4.527 -0.001 0.000 0.297 203 F C 1.471 177.561 175.800 0.483 0.000 1.122 203 F CA -0.286 57.908 58.000 0.324 0.000 1.400 203 F CB 0.151 39.217 39.000 0.110 0.000 1.117 203 F HN 0.077 nan 8.300 nan 0.000 0.587 204 L N 0.958 122.427 121.223 0.410 0.000 2.371 204 L HA 0.329 4.669 4.340 -0.001 0.000 0.272 204 L C -0.370 176.488 176.870 -0.021 0.000 1.124 204 L CA -0.430 54.465 54.840 0.092 0.000 0.816 204 L CB 0.454 42.514 42.059 0.000 0.000 1.129 204 L HN 0.004 nan 8.230 nan 0.000 0.448 205 F N 1.343 121.009 119.950 -0.473 0.000 2.561 205 F HA 0.801 5.328 4.527 -0.001 0.000 0.321 205 F C -0.328 175.380 175.800 -0.154 0.000 1.065 205 F CA -0.799 56.882 58.000 -0.533 0.000 0.934 205 F CB 1.035 39.304 39.000 -1.218 0.000 1.215 205 F HN 0.469 nan 8.300 nan 0.000 0.471 206 E N 0.343 120.581 120.200 0.065 0.000 2.334 206 E HA 0.289 4.638 4.350 -0.001 0.000 0.256 206 E C -1.357 175.103 176.600 -0.233 0.000 0.958 206 E CA -1.511 54.891 56.400 0.003 0.000 0.821 206 E CB 1.611 31.270 29.700 -0.069 0.000 1.269 206 E HN 0.599 nan 8.360 nan 0.000 0.413 207 K N 2.001 121.987 120.400 -0.690 0.000 2.447 207 K HA 0.097 4.416 4.320 -0.001 0.000 0.281 207 K C -2.303 173.851 176.600 -0.744 0.000 1.031 207 K CA -1.214 54.163 56.287 -1.517 0.000 1.019 207 K CB 0.151 31.931 32.500 -1.201 0.000 0.918 207 K HN 0.090 nan 8.250 nan 0.000 0.476 208 P HA -0.029 nan 4.420 nan 0.000 0.265 208 P C -0.115 177.042 177.300 -0.238 0.000 1.193 208 P CA 0.059 62.968 63.100 -0.319 0.000 0.765 208 P CB 0.889 32.451 31.700 -0.229 0.000 0.823 209 T N -1.230 113.228 114.554 -0.160 0.000 3.004 209 T HA 0.277 4.627 4.350 -0.001 0.000 0.266 209 T C 0.918 175.565 174.700 -0.087 0.000 0.986 209 T CA -0.132 61.896 62.100 -0.119 0.000 0.902 209 T CB -0.209 68.594 68.868 -0.108 0.000 1.118 209 T HN 0.387 nan 8.240 nan 0.000 0.522 210 G N 0.504 109.255 108.800 -0.081 0.000 2.606 210 G HA2 0.518 4.478 3.960 -0.001 0.000 0.252 210 G HA3 0.518 4.478 3.960 -0.001 0.000 0.252 210 G C 1.162 176.032 174.900 -0.049 0.000 1.206 210 G CA -0.234 44.828 45.100 -0.065 0.000 0.861 210 G HN 0.340 nan 8.290 nan 0.000 0.561 211 A N 0.876 123.673 122.820 -0.039 0.000 1.877 211 A HA -0.064 4.256 4.320 -0.001 0.000 0.216 211 A C 2.316 179.895 177.584 -0.007 0.000 1.186 211 A CA 1.604 53.630 52.037 -0.020 0.000 0.620 211 A CB -0.690 18.307 19.000 -0.006 0.000 0.822 211 A HN 0.669 nan 8.150 nan 0.000 0.443 212 L N -1.048 120.174 121.223 -0.002 0.000 1.970 212 L HA -0.198 4.142 4.340 -0.001 0.000 0.212 212 L C 2.428 179.300 176.870 0.003 0.000 1.071 212 L CA 1.702 56.546 54.840 0.006 0.000 0.751 212 L CB -0.288 41.775 42.059 0.007 0.000 0.889 212 L HN 0.340 nan 8.230 nan 0.000 0.432 213 L N -0.258 120.962 121.223 -0.006 0.000 2.056 213 L HA -0.179 4.160 4.340 -0.001 0.000 0.207 213 L C 2.805 179.672 176.870 -0.004 0.000 1.078 213 L CA 2.279 57.117 54.840 -0.003 0.000 0.749 213 L CB -1.245 40.804 42.059 -0.018 0.000 0.901 213 L HN 0.528 nan 8.230 nan 0.000 0.433 214 T N -4.028 110.514 114.554 -0.021 0.000 2.701 214 T HA -0.198 4.152 4.350 -0.001 0.000 0.263 214 T C 1.864 176.564 174.700 0.000 0.000 1.040 214 T CA 1.750 63.839 62.100 -0.018 0.000 1.147 214 T CB -1.170 67.678 68.868 -0.033 0.000 0.865 214 T HN 0.436 nan 8.240 nan 0.000 0.426 215 T N 1.088 115.642 114.554 -0.000 0.000 2.915 215 T HA -0.056 4.293 4.350 -0.001 0.000 0.269 215 T C 2.213 176.921 174.700 0.013 0.000 1.071 215 T CA 1.339 63.442 62.100 0.005 0.000 1.132 215 T CB -0.832 68.038 68.868 0.003 0.000 0.878 215 T HN 0.607 nan 8.240 nan 0.000 0.479 216 S N 0.449 116.159 115.700 0.018 0.000 2.562 216 S HA 0.426 4.895 4.470 -0.001 0.000 0.221 216 S C 1.866 176.490 174.600 0.041 0.000 0.975 216 S CA 0.324 58.540 58.200 0.027 0.000 0.918 216 S CB -0.578 62.639 63.200 0.028 0.000 0.772 216 S HN 1.284 nan 8.310 nan 0.000 0.531 217 G N -0.252 108.573 108.800 0.042 0.000 2.141 217 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.231 217 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.231 217 G C 0.546 175.493 174.900 0.079 0.000 0.984 217 G CA -0.067 45.068 45.100 0.057 0.000 0.660 217 G HN 0.563 nan 8.290 nan 0.000 0.525 218 C N 0.872 120.217 119.300 0.075 0.000 2.576 218 C HA 0.599 5.059 4.460 -0.001 0.000 0.267 218 C C 2.276 177.359 174.990 0.155 0.000 1.364 218 C CA 1.048 60.130 59.018 0.106 0.000 1.723 218 C CB -0.812 26.976 27.740 0.081 0.000 1.778 218 C HN 0.994 nan 8.230 nan 0.000 0.572 219 A N -0.091 122.802 122.820 0.123 0.000 2.594 219 A HA 0.356 4.675 4.320 -0.001 0.000 0.287 219 A C 0.436 178.145 177.584 0.208 0.000 1.227 219 A CA -0.301 51.819 52.037 0.139 0.000 0.952 219 A CB -0.077 18.904 19.000 -0.033 0.000 1.161 219 A HN 0.560 nan 8.150 nan 0.000 0.524 220 R N 1.105 121.725 120.500 0.199 0.000 2.441 220 R HA 0.343 4.683 4.340 -0.001 0.000 0.284 220 R C -0.320 176.100 176.300 0.200 0.000 1.070 220 R CA 0.000 56.197 56.100 0.161 0.000 1.047 220 R CB 0.311 30.681 30.300 0.117 0.000 1.016 220 R HN 0.349 nan 8.270 nan 0.000 0.477 221 D N -0.088 120.411 120.400 0.166 0.000 3.076 221 D HA -0.247 4.393 4.640 -0.001 0.000 0.218 221 D C -0.576 175.817 176.300 0.155 0.000 1.156 221 D CA 0.781 54.859 54.000 0.130 0.000 0.921 221 D CB -0.858 39.992 40.800 0.082 0.000 1.113 221 D HN 0.573 nan 8.370 nan 0.000 0.418 222 W N 2.112 123.431 121.300 0.033 0.000 2.314 222 W HA 0.053 4.713 4.660 -0.001 0.000 0.339 222 W C -1.369 175.159 176.519 0.015 0.000 1.293 222 W CA -0.105 57.258 57.345 0.031 0.000 1.288 222 W CB 0.401 29.876 29.460 0.026 0.000 1.186 222 W HN 0.016 nan 8.180 nan 0.000 0.566 223 P HA -0.018 nan 4.420 nan 0.000 0.275 223 P C -0.039 176.945 177.300 -0.526 0.000 1.310 223 P CA 0.079 62.631 63.100 -0.914 0.000 0.904 223 P CB -0.012 31.311 31.700 -0.628 0.000 1.381 224 D N 1.849 122.102 120.400 -0.246 0.000 2.662 224 D HA 0.013 4.653 4.640 -0.001 0.000 0.237 224 D C 1.322 177.541 176.300 -0.135 0.000 1.154 224 D CA 2.158 56.074 54.000 -0.140 0.000 0.861 224 D CB -0.186 40.578 40.800 -0.060 0.000 1.146 224 D HN 0.340 nan 8.370 nan 0.000 0.518 225 G N 3.998 112.740 108.800 -0.097 0.000 2.157 225 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.248 225 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.248 225 G C 0.229 175.105 174.900 -0.039 0.000 0.979 225 G CA 0.149 45.222 45.100 -0.046 0.000 0.650 225 G HN 0.639 nan 8.290 nan 0.000 0.529 226 R N 0.078 120.503 120.500 -0.125 0.000 2.732 226 R HA 0.849 5.188 4.340 -0.001 0.000 0.278 226 R C 0.255 176.588 176.300 0.055 0.000 0.976 226 R CA -0.130 55.952 56.100 -0.031 0.000 0.963 226 R CB 1.796 31.974 30.300 -0.204 0.000 1.150 226 R HN 0.981 nan 8.270 nan 0.000 0.478 227 G N 0.706 109.686 108.800 0.300 0.000 2.559 227 G HA2 0.580 4.539 3.960 -0.001 0.000 0.291 227 G HA3 0.580 4.539 3.960 -0.001 0.000 0.291 227 G C -1.476 173.744 174.900 0.533 0.000 1.424 227 G CA -0.783 44.486 45.100 0.282 0.000 0.786 227 G HN 0.381 nan 8.290 nan 0.000 0.485 228 I N -0.189 120.653 120.570 0.453 0.000 2.533 228 I HA 0.491 4.661 4.170 -0.001 0.000 0.290 228 I C -1.420 175.138 176.117 0.736 0.000 1.056 228 I CA -0.454 61.214 61.300 0.612 0.000 1.057 228 I CB 2.596 40.843 38.000 0.410 0.000 1.240 228 I HN 0.628 nan 8.210 nan 0.000 0.423 229 W N 7.376 128.986 121.300 0.518 0.000 2.739 229 W HA 0.596 5.256 4.660 -0.001 0.000 0.331 229 W C -0.975 175.714 176.519 0.283 0.000 1.049 229 W CA -0.220 57.364 57.345 0.397 0.000 1.234 229 W CB 1.060 30.672 29.460 0.254 0.000 1.404 229 W HN 0.634 nan 8.180 nan 0.000 0.477 230 H N 2.312 121.138 119.070 -0.408 0.000 2.865 230 H HA 0.542 5.098 4.556 -0.001 0.000 0.372 230 H C -0.118 174.576 175.328 -1.056 0.000 1.173 230 H CA -1.248 54.440 56.048 -0.599 0.000 1.147 230 H CB 0.981 30.630 29.762 -0.189 0.000 1.805 230 H HN 0.436 nan 8.280 nan 0.000 0.553 231 N N 0.904 119.282 118.700 -0.538 0.000 2.381 231 N HA -0.035 4.705 4.740 -0.001 0.000 0.254 231 N C -0.125 175.394 175.510 0.014 0.000 1.264 231 N CA -0.374 52.513 53.050 -0.272 0.000 0.942 231 N CB 0.339 38.911 38.487 0.142 0.000 1.190 231 N HN 0.757 nan 8.380 nan 0.000 0.495 232 N N 0.322 119.034 118.700 0.020 0.000 2.396 232 N HA -0.086 4.653 4.740 -0.001 0.000 0.180 232 N C 0.664 176.250 175.510 0.126 0.000 1.028 232 N CA 0.701 53.799 53.050 0.080 0.000 0.893 232 N CB -0.046 38.466 38.487 0.042 0.000 0.967 232 N HN 0.680 nan 8.380 nan 0.000 0.440 233 E N 0.944 121.218 120.200 0.123 0.000 2.427 233 E HA 0.023 4.373 4.350 -0.001 0.000 0.196 233 E C -0.184 176.512 176.600 0.159 0.000 1.028 233 E CA 0.123 56.595 56.400 0.120 0.000 0.864 233 E CB 0.082 29.843 29.700 0.101 0.000 0.813 233 E HN 0.208 nan 8.360 nan 0.000 0.514 234 K N 0.360 120.902 120.400 0.237 0.000 3.117 234 K HA -0.205 4.115 4.320 -0.001 0.000 0.269 234 K C -0.106 176.673 176.600 0.298 0.000 1.098 234 K CA 1.002 57.478 56.287 0.315 0.000 0.785 234 K CB -2.272 30.340 32.500 0.187 0.000 1.242 234 K HN 0.502 nan 8.250 nan 0.000 0.491 235 N N -0.464 118.382 118.700 0.244 0.000 2.184 235 N HA 0.111 4.850 4.740 -0.001 0.000 0.234 235 N C -0.635 175.058 175.510 0.306 0.000 1.282 235 N CA -0.547 52.638 53.050 0.225 0.000 0.877 235 N CB 0.567 39.158 38.487 0.173 0.000 1.184 235 N HN 0.060 nan 8.380 nan 0.000 0.510 236 F N 2.006 122.004 119.950 0.081 0.000 2.585 236 F HA 0.538 5.064 4.527 -0.001 0.000 0.319 236 F C -1.684 174.177 175.800 0.101 0.000 1.165 236 F CA -1.116 56.958 58.000 0.123 0.000 0.949 236 F CB 1.818 40.947 39.000 0.215 0.000 1.218 236 F HN -0.119 nan 8.300 nan 0.000 0.453 237 L N 7.642 128.685 121.223 -0.301 0.000 2.439 237 L HA 0.695 5.035 4.340 -0.001 0.000 0.270 237 L C -1.913 174.797 176.870 -0.267 0.000 0.972 237 L CA -0.584 54.069 54.840 -0.311 0.000 0.836 237 L CB 1.747 43.424 42.059 -0.636 0.000 1.255 237 L HN 0.386 nan 8.230 nan 0.000 0.404 238 V N 3.802 123.759 119.914 0.071 0.000 2.555 238 V HA 0.519 4.638 4.120 -0.001 0.000 0.302 238 V C -1.050 175.286 176.094 0.403 0.000 1.038 238 V CA -0.527 61.816 62.300 0.071 0.000 0.887 238 V CB 2.145 33.977 31.823 0.016 0.000 0.991 238 V HN 0.624 nan 8.190 nan 0.000 0.434 239 W N 4.417 125.765 121.300 0.079 0.000 2.475 239 W HA 0.658 5.318 4.660 -0.001 0.000 0.317 239 W C -0.435 176.106 176.519 0.037 0.000 1.046 239 W CA -1.562 55.850 57.345 0.112 0.000 1.215 239 W CB 1.219 30.570 29.460 -0.181 0.000 1.335 239 W HN 0.328 nan 8.180 nan 0.000 0.471 240 I N 5.103 125.888 120.570 0.358 0.000 2.321 240 I HA 0.127 4.296 4.170 -0.001 0.000 0.291 240 I C 0.433 176.653 176.117 0.173 0.000 0.998 240 I CA -0.345 61.081 61.300 0.209 0.000 1.227 240 I CB 0.672 38.784 38.000 0.186 0.000 1.368 240 I HN 0.425 nan 8.210 nan 0.000 0.466 241 N N 3.425 122.196 118.700 0.117 0.000 2.818 241 N HA -0.183 4.556 4.740 -0.001 0.000 0.250 241 N C 0.673 176.248 175.510 0.109 0.000 1.108 241 N CA 0.945 54.069 53.050 0.123 0.000 0.745 241 N CB -0.630 37.914 38.487 0.095 0.000 1.104 241 N HN 0.773 nan 8.380 nan 0.000 0.557 242 E N 0.912 121.108 120.200 -0.007 0.000 3.033 242 E HA 0.011 4.360 4.350 -0.001 0.000 0.420 242 E C 1.227 177.886 176.600 0.098 0.000 0.478 242 E CA 0.182 56.592 56.400 0.016 0.000 2.555 242 E CB 0.060 29.497 29.700 -0.438 0.000 1.927 242 E HN 0.377 nan 8.360 nan 0.000 0.499 243 E N -0.154 120.075 120.200 0.048 0.000 2.152 243 E HA -0.090 4.259 4.350 -0.001 0.000 0.192 243 E C -0.195 176.423 176.600 0.029 0.000 0.983 243 E CA 0.691 57.120 56.400 0.050 0.000 0.818 243 E CB 0.308 30.031 29.700 0.038 0.000 0.758 243 E HN 0.194 nan 8.360 nan 0.000 0.467 244 D N -2.014 118.401 120.400 0.024 0.000 2.477 244 D HA 0.120 4.760 4.640 -0.001 0.000 0.234 244 D C 0.607 176.949 176.300 0.070 0.000 1.048 244 D CA -0.594 53.401 54.000 -0.008 0.000 0.959 244 D CB 1.141 41.930 40.800 -0.018 0.000 1.408 244 D HN 0.060 nan 8.370 nan 0.000 0.496 245 H N 0.325 119.408 119.070 0.022 0.000 2.289 245 H HA -0.002 4.554 4.556 -0.001 0.000 0.294 245 H C 0.452 175.779 175.328 -0.003 0.000 1.095 245 H CA 1.276 57.328 56.048 0.008 0.000 1.256 245 H CB 0.172 29.932 29.762 -0.002 0.000 1.359 245 H HN 0.304 nan 8.280 nan 0.000 0.487 246 I N -0.233 120.405 120.570 0.114 0.000 2.619 246 I HA 0.340 4.510 4.170 -0.001 0.000 0.292 246 I C -0.111 176.006 176.117 -0.000 0.000 1.100 246 I CA -0.688 60.631 61.300 0.033 0.000 1.043 246 I CB 3.025 41.013 38.000 -0.021 0.000 1.239 246 I HN -0.094 nan 8.210 nan 0.000 0.420 247 R N 5.170 125.662 120.500 -0.013 0.000 2.510 247 R HA 0.704 5.043 4.340 -0.001 0.000 0.294 247 R C -2.080 174.134 176.300 -0.144 0.000 1.056 247 R CA -0.499 55.564 56.100 -0.062 0.000 0.918 247 R CB 2.287 32.560 30.300 -0.045 0.000 1.187 247 R HN 0.511 nan 8.270 nan 0.000 0.437 248 V N 6.229 126.063 119.914 -0.132 0.000 2.604 248 V HA 0.708 4.827 4.120 -0.001 0.000 0.305 248 V C -1.122 174.930 176.094 -0.070 0.000 1.043 248 V CA -0.564 61.620 62.300 -0.193 0.000 0.888 248 V CB 1.708 33.387 31.823 -0.241 0.000 0.995 248 V HN 0.763 nan 8.190 nan 0.000 0.429 249 I N 5.125 125.594 120.570 -0.169 0.000 2.534 249 I HA 0.499 4.668 4.170 -0.001 0.000 0.288 249 I C -0.391 175.776 176.117 0.084 0.000 1.077 249 I CA -0.454 60.816 61.300 -0.051 0.000 1.051 249 I CB 2.170 40.045 38.000 -0.208 0.000 1.234 249 I HN 0.632 nan 8.210 nan 0.000 0.425 250 S N 8.276 124.143 115.700 0.278 0.000 2.449 250 S HA 0.875 5.345 4.470 -0.001 0.000 0.310 250 S C -0.544 174.163 174.600 0.178 0.000 1.096 250 S CA -0.619 57.809 58.200 0.380 0.000 1.095 250 S CB 0.781 64.293 63.200 0.520 0.000 1.007 250 S HN 0.605 nan 8.310 nan 0.000 0.474 251 M N 3.763 123.457 119.600 0.157 0.000 2.465 251 M HA 0.579 5.058 4.480 -0.001 0.000 0.284 251 M C -1.589 174.778 176.300 0.112 0.000 1.212 251 M CA -0.603 54.757 55.300 0.100 0.000 0.910 251 M CB 1.021 33.663 32.600 0.070 0.000 1.725 251 M HN 0.794 nan 8.290 nan 0.000 0.477 252 Q N 0.723 120.576 119.800 0.089 0.000 2.738 252 Q HA 0.644 4.983 4.340 -0.001 0.000 0.301 252 Q C -1.669 174.378 176.000 0.078 0.000 0.901 252 Q CA -1.145 54.712 55.803 0.090 0.000 0.756 252 Q CB 2.195 30.986 28.738 0.088 0.000 1.463 252 Q HN 0.793 nan 8.270 nan 0.000 0.432 253 K N 0.092 120.541 120.400 0.081 0.000 2.098 253 K HA 0.630 4.950 4.320 -0.001 0.000 0.257 253 K C 0.320 176.970 176.600 0.083 0.000 0.999 253 K CA 0.525 56.860 56.287 0.081 0.000 0.924 253 K CB 1.023 33.568 32.500 0.076 0.000 1.028 253 K HN 0.925 nan 8.250 nan 0.000 0.466 254 G N 0.261 109.116 108.800 0.092 0.000 2.632 254 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.224 254 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.224 254 G C 0.350 175.333 174.900 0.138 0.000 1.341 254 G CA -0.363 44.801 45.100 0.107 0.000 0.880 254 G HN 0.744 nan 8.290 nan 0.000 0.566 255 G N -0.949 107.954 108.800 0.171 0.000 3.575 255 G HA2 0.412 4.372 3.960 -0.001 0.000 0.273 255 G HA3 0.412 4.372 3.960 -0.001 0.000 0.273 255 G C 0.248 175.269 174.900 0.202 0.000 1.053 255 G CA 1.029 46.295 45.100 0.277 0.000 0.803 255 G HN 0.667 nan 8.290 nan 0.000 0.528 256 D N 1.380 121.847 120.400 0.112 0.000 2.688 256 D HA 0.103 4.742 4.640 -0.001 0.000 0.228 256 D C 1.695 178.028 176.300 0.055 0.000 1.116 256 D CA -0.328 53.700 54.000 0.045 0.000 1.023 256 D CB 0.010 40.835 40.800 0.043 0.000 1.100 256 D HN 0.116 nan 8.370 nan 0.000 0.487 257 L N 1.572 122.828 121.223 0.055 0.000 2.083 257 L HA -0.175 4.164 4.340 -0.001 0.000 0.209 257 L C 2.234 179.151 176.870 0.078 0.000 1.083 257 L CA 1.165 56.058 54.840 0.087 0.000 0.752 257 L CB 0.004 42.150 42.059 0.145 0.000 0.899 257 L HN 0.241 nan 8.230 nan 0.000 0.433 258 K N -0.177 120.234 120.400 0.018 0.000 2.044 258 K HA -0.238 4.081 4.320 -0.001 0.000 0.210 258 K C 1.977 178.645 176.600 0.112 0.000 1.049 258 K CA 1.746 58.081 56.287 0.080 0.000 0.927 258 K CB -0.138 32.369 32.500 0.012 0.000 0.713 258 K HN 0.399 nan 8.250 nan 0.000 0.443 259 A N 0.359 123.217 122.820 0.063 0.000 1.930 259 A HA -0.084 4.236 4.320 -0.001 0.000 0.217 259 A C 2.233 179.847 177.584 0.049 0.000 1.175 259 A CA 1.415 53.476 52.037 0.040 0.000 0.627 259 A CB -0.545 18.474 19.000 0.031 0.000 0.815 259 A HN 0.185 nan 8.150 nan 0.000 0.443 260 V N -1.201 118.769 119.914 0.093 0.000 2.287 260 V HA -0.253 3.866 4.120 -0.001 0.000 0.248 260 V C 2.275 178.484 176.094 0.191 0.000 1.053 260 V CA 2.321 64.697 62.300 0.127 0.000 1.027 260 V CB -0.805 31.091 31.823 0.120 0.000 0.646 260 V HN 0.658 nan 8.190 nan 0.000 0.447 261 F N 0.487 120.459 119.950 0.036 0.000 2.259 261 F HA -0.071 4.455 4.527 -0.001 0.000 0.298 261 F C 2.626 178.451 175.800 0.041 0.000 1.088 261 F CA 1.469 59.515 58.000 0.078 0.000 1.358 261 F CB -0.507 38.533 39.000 0.065 0.000 1.040 261 F HN 0.129 nan 8.300 nan 0.000 0.505 262 S N -0.026 115.571 115.700 -0.172 0.000 2.368 262 S HA -0.182 4.287 4.470 -0.001 0.000 0.224 262 S C 2.383 176.653 174.600 -0.549 0.000 1.029 262 S CA 1.278 59.101 58.200 -0.628 0.000 0.988 262 S CB -0.346 62.595 63.200 -0.431 0.000 0.838 262 S HN 0.483 nan 8.310 nan 0.000 0.462 263 R N -0.771 119.556 120.500 -0.288 0.000 2.066 263 R HA -0.040 4.300 4.340 -0.001 0.000 0.232 263 R C 2.113 178.153 176.300 -0.434 0.000 1.131 263 R CA 1.702 57.589 56.100 -0.356 0.000 0.955 263 R CB -0.616 29.538 30.300 -0.243 0.000 0.851 263 R HN 0.518 nan 8.270 nan 0.000 0.432 264 F N 0.968 120.767 119.950 -0.252 0.000 2.043 264 F HA -0.276 4.251 4.527 -0.001 0.000 0.297 264 F C 2.131 177.854 175.800 -0.128 0.000 1.121 264 F CA 2.009 60.004 58.000 -0.008 0.000 1.199 264 F CB -0.708 38.387 39.000 0.159 0.000 0.968 264 F HN 0.117 nan 8.300 nan 0.000 0.478 265 A N 0.274 122.952 122.820 -0.237 0.000 1.940 265 A HA -0.208 4.111 4.320 -0.001 0.000 0.219 265 A C 2.341 179.731 177.584 -0.323 0.000 1.176 265 A CA 1.915 53.738 52.037 -0.357 0.000 0.631 265 A CB -0.740 17.933 19.000 -0.545 0.000 0.814 265 A HN 0.517 nan 8.150 nan 0.000 0.446 266 R N -1.251 119.022 120.500 -0.378 0.000 2.062 266 R HA -0.051 4.288 4.340 -0.001 0.000 0.229 266 R C 2.480 178.622 176.300 -0.263 0.000 1.128 266 R CA 1.067 56.990 56.100 -0.294 0.000 0.960 266 R CB -0.612 29.494 30.300 -0.323 0.000 0.855 266 R HN 0.523 nan 8.270 nan 0.000 0.432 267 G N 1.050 109.635 108.800 -0.358 0.000 2.422 267 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.218 267 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.218 267 G C 1.427 176.251 174.900 -0.128 0.000 1.146 267 G CA 0.201 45.172 45.100 -0.215 0.000 0.769 267 G HN 0.137 nan 8.290 nan 0.000 0.547 268 L N -0.167 120.925 121.223 -0.218 0.000 2.017 268 L HA 0.030 4.370 4.340 -0.001 0.000 0.208 268 L C 2.913 179.668 176.870 -0.191 0.000 1.073 268 L CA 0.868 55.544 54.840 -0.273 0.000 0.745 268 L CB -0.174 41.578 42.059 -0.511 0.000 0.894 268 L HN 0.220 nan 8.230 nan 0.000 0.432 269 L N -0.589 120.534 121.223 -0.166 0.000 2.083 269 L HA -0.232 4.107 4.340 -0.001 0.000 0.209 269 L C 2.473 179.288 176.870 -0.092 0.000 1.083 269 L CA 1.179 55.956 54.840 -0.105 0.000 0.752 269 L CB -0.354 41.656 42.059 -0.082 0.000 0.899 269 L HN 0.264 nan 8.230 nan 0.000 0.433 270 E N -0.258 119.878 120.200 -0.106 0.000 2.158 270 E HA -0.121 4.229 4.350 -0.001 0.000 0.191 270 E C 2.065 178.608 176.600 -0.096 0.000 0.982 270 E CA 0.720 57.066 56.400 -0.089 0.000 0.823 270 E CB 0.051 29.698 29.700 -0.088 0.000 0.766 270 E HN 0.164 nan 8.360 nan 0.000 0.468 271 V N 0.818 120.660 119.914 -0.120 0.000 2.307 271 V HA -0.230 3.890 4.120 -0.001 0.000 0.245 271 V C 2.393 178.423 176.094 -0.106 0.000 1.045 271 V CA 2.196 64.412 62.300 -0.139 0.000 1.024 271 V CB -0.524 31.191 31.823 -0.180 0.000 0.651 271 V HN 0.397 nan 8.190 nan 0.000 0.449 272 E N 0.196 120.342 120.200 -0.091 0.000 2.085 272 E HA -0.292 4.058 4.350 -0.001 0.000 0.194 272 E C 2.466 179.043 176.600 -0.039 0.000 0.994 272 E CA 1.556 57.924 56.400 -0.053 0.000 0.801 272 E CB -0.147 29.531 29.700 -0.037 0.000 0.743 272 E HN 0.436 nan 8.360 nan 0.000 0.453 273 R N 0.194 120.666 120.500 -0.046 0.000 2.081 273 R HA -0.138 4.202 4.340 -0.001 0.000 0.235 273 R C 2.458 178.737 176.300 -0.036 0.000 1.131 273 R CA 1.274 57.352 56.100 -0.038 0.000 0.960 273 R CB -0.175 30.101 30.300 -0.041 0.000 0.856 273 R HN 0.251 nan 8.270 nan 0.000 0.436 274 L N 0.021 121.215 121.223 -0.048 0.000 2.072 274 L HA -0.138 4.201 4.340 -0.001 0.000 0.205 274 L C 2.664 179.517 176.870 -0.029 0.000 1.079 274 L CA 1.115 55.928 54.840 -0.045 0.000 0.752 274 L CB -0.311 41.708 42.059 -0.067 0.000 0.906 274 L HN 0.242 nan 8.230 nan 0.000 0.436 275 M N -0.390 119.191 119.600 -0.031 0.000 2.088 275 M HA -0.284 4.195 4.480 -0.001 0.000 0.256 275 M C 2.392 178.715 176.300 0.038 0.000 1.071 275 M CA 1.911 57.218 55.300 0.012 0.000 1.097 275 M CB -0.437 32.162 32.600 -0.001 0.000 1.315 275 M HN 0.118 nan 8.290 nan 0.000 0.406 276 K N 0.030 120.434 120.400 0.007 0.000 2.063 276 K HA -0.237 4.083 4.320 -0.001 0.000 0.208 276 K C 1.800 178.387 176.600 -0.021 0.000 1.048 276 K CA 1.729 58.011 56.287 -0.008 0.000 0.928 276 K CB -0.479 32.012 32.500 -0.016 0.000 0.713 276 K HN 0.492 nan 8.250 nan 0.000 0.442 277 E N 0.395 120.586 120.200 -0.016 0.000 2.267 277 E HA -0.187 4.162 4.350 -0.001 0.000 0.197 277 E C 0.741 177.333 176.600 -0.013 0.000 0.998 277 E CA 0.971 57.360 56.400 -0.018 0.000 0.830 277 E CB 0.037 29.727 29.700 -0.017 0.000 0.751 277 E HN 0.227 nan 8.360 nan 0.000 0.491 278 C N 0.612 119.917 119.300 0.009 0.000 2.778 278 C HA 0.434 4.894 4.460 -0.001 0.000 0.294 278 C C 1.090 176.039 174.990 -0.068 0.000 1.331 278 C CA 0.147 59.185 59.018 0.033 0.000 1.741 278 C CB -0.664 27.148 27.740 0.120 0.000 2.106 278 C HN 0.668 nan 8.230 nan 0.000 0.603 279 G N 1.380 110.097 108.800 -0.137 0.000 2.246 279 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.273 279 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.273 279 G C -0.418 174.170 174.900 -0.520 0.000 1.055 279 G CA 0.145 45.073 45.100 -0.286 0.000 0.851 279 G HN 0.739 nan 8.290 nan 0.000 0.500 280 H N -1.025 118.028 119.070 -0.029 0.000 2.717 280 H HA 0.656 5.211 4.556 -0.001 0.000 0.366 280 H C 0.616 175.930 175.328 -0.023 0.000 1.132 280 H CA 0.124 56.154 56.048 -0.030 0.000 1.180 280 H CB 2.017 31.752 29.762 -0.045 0.000 1.678 280 H HN 0.508 nan 8.280 nan 0.000 0.537 281 G N 1.251 110.112 108.800 0.102 0.000 2.600 281 G HA2 0.569 4.529 3.960 -0.001 0.000 0.303 281 G HA3 0.569 4.529 3.960 -0.001 0.000 0.303 281 G C -1.199 173.751 174.900 0.084 0.000 1.253 281 G CA -0.936 44.203 45.100 0.066 0.000 0.974 281 G HN 0.455 nan 8.290 nan 0.000 0.483 282 L N 0.641 121.929 121.223 0.109 0.000 2.325 282 L HA 0.439 4.779 4.340 -0.001 0.000 0.279 282 L C 0.575 177.563 176.870 0.196 0.000 1.054 282 L CA -0.648 54.294 54.840 0.170 0.000 0.804 282 L CB 1.905 44.113 42.059 0.248 0.000 1.200 282 L HN 0.421 nan 8.230 nan 0.000 0.436 283 M N 4.313 124.024 119.600 0.186 0.000 2.251 283 M HA 0.101 4.580 4.480 -0.001 0.000 0.346 283 M C -0.885 175.486 176.300 0.118 0.000 1.499 283 M CA 0.423 55.785 55.300 0.103 0.000 1.128 283 M CB -0.132 32.500 32.600 0.054 0.000 1.809 283 M HN 0.482 nan 8.290 nan 0.000 0.464 284 H N 3.956 122.964 119.070 -0.103 0.000 2.877 284 H HA 0.325 4.880 4.556 -0.001 0.000 0.347 284 H C -1.818 173.386 175.328 -0.206 0.000 1.042 284 H CA -0.653 55.243 56.048 -0.252 0.000 1.276 284 H CB 1.435 30.978 29.762 -0.365 0.000 1.681 284 H HN 0.743 nan 8.280 nan 0.000 0.521 285 N N 2.958 121.365 118.700 -0.488 0.000 2.421 285 N HA 0.068 4.808 4.740 -0.001 0.000 0.285 285 N C 0.524 175.905 175.510 -0.215 0.000 1.027 285 N CA -0.308 52.572 53.050 -0.283 0.000 0.918 285 N CB 1.151 39.446 38.487 -0.320 0.000 1.152 285 N HN 0.509 nan 8.380 nan 0.000 0.485 286 D N 1.368 121.767 120.400 -0.002 0.000 2.204 286 D HA -0.260 4.380 4.640 -0.001 0.000 0.189 286 D C 1.563 177.894 176.300 0.053 0.000 1.006 286 D CA 1.619 55.656 54.000 0.062 0.000 0.855 286 D CB 0.081 40.917 40.800 0.060 0.000 0.946 286 D HN 0.593 nan 8.370 nan 0.000 0.448 287 R N -0.241 120.282 120.500 0.039 0.000 2.080 287 R HA 0.102 4.441 4.340 -0.001 0.000 0.222 287 R C 2.058 178.402 176.300 0.075 0.000 1.107 287 R CA 0.624 56.780 56.100 0.094 0.000 0.980 287 R CB -0.018 30.362 30.300 0.134 0.000 0.879 287 R HN 0.189 nan 8.270 nan 0.000 0.439 288 L N 0.050 121.189 121.223 -0.140 0.000 2.585 288 L HA 0.308 4.647 4.340 -0.001 0.000 0.226 288 L C 1.171 177.738 176.870 -0.504 0.000 1.113 288 L CA 0.220 54.873 54.840 -0.311 0.000 0.876 288 L CB 0.159 41.934 42.059 -0.473 0.000 1.072 288 L HN 0.578 nan 8.230 nan 0.000 0.468 289 G N -0.286 108.198 108.800 -0.526 0.000 2.512 289 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.254 289 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.254 289 G C -0.473 173.854 174.900 -0.955 0.000 1.199 289 G CA -0.346 44.251 45.100 -0.839 0.000 0.941 289 G HN 0.039 nan 8.290 nan 0.000 0.569 290 Y N 0.594 120.620 120.300 -0.457 0.000 2.497 290 Y HA 0.488 5.038 4.550 -0.001 0.000 0.334 290 Y C 1.256 177.019 175.900 -0.228 0.000 1.199 290 Y CA -0.069 57.889 58.100 -0.236 0.000 1.425 290 Y CB 0.571 38.990 38.460 -0.068 0.000 1.291 290 Y HN 0.377 nan 8.280 nan 0.000 0.562 291 I N 2.879 123.447 120.570 -0.004 0.000 2.441 291 I HA 0.362 4.532 4.170 -0.001 0.000 0.295 291 I C -0.239 175.881 176.117 0.005 0.000 0.994 291 I CA -0.633 60.630 61.300 -0.062 0.000 1.144 291 I CB 1.053 38.945 38.000 -0.181 0.000 1.314 291 I HN 0.627 nan 8.210 nan 0.000 0.445 292 C N 2.188 121.520 119.300 0.053 0.000 3.285 292 C HA 0.360 4.819 4.460 -0.001 0.000 0.320 292 C C 1.910 176.952 174.990 0.087 0.000 1.411 292 C CA -0.199 58.834 59.018 0.024 0.000 1.429 292 C CB 1.901 29.644 27.740 0.006 0.000 1.812 292 C HN 0.936 nan 8.230 nan 0.000 0.454 293 T N -1.430 113.135 114.554 0.018 0.000 2.746 293 T HA -0.136 4.214 4.350 -0.001 0.000 0.267 293 T C 0.678 175.364 174.700 -0.023 0.000 1.039 293 T CA 1.445 63.565 62.100 0.034 0.000 1.142 293 T CB -0.177 68.697 68.868 0.009 0.000 0.866 293 T HN 0.781 nan 8.240 nan 0.000 0.444 294 C N 2.913 122.186 119.300 -0.046 0.000 2.347 294 C HA 0.598 5.057 4.460 -0.001 0.000 0.353 294 C C -1.309 173.592 174.990 -0.148 0.000 1.273 294 C CA -2.096 56.859 59.018 -0.105 0.000 1.861 294 C CB 1.069 28.772 27.740 -0.061 0.000 2.420 294 C HN 0.362 nan 8.230 nan 0.000 0.542 295 P HA -0.111 nan 4.420 nan 0.000 0.223 295 P C 1.535 178.835 177.300 -0.000 0.000 1.144 295 P CA 1.974 64.931 63.100 -0.238 0.000 0.783 295 P CB -0.098 31.418 31.700 -0.307 0.000 0.771 296 T N -4.761 109.761 114.554 -0.054 0.000 2.929 296 T HA -0.069 4.280 4.350 -0.001 0.000 0.271 296 T C 0.910 175.632 174.700 0.037 0.000 1.085 296 T CA 0.851 62.927 62.100 -0.040 0.000 1.125 296 T CB -0.760 68.040 68.868 -0.112 0.000 0.874 296 T HN -0.016 nan 8.240 nan 0.000 0.494 297 N N 1.843 120.540 118.700 -0.006 0.000 2.801 297 N HA 0.569 5.309 4.740 -0.001 0.000 0.235 297 N C -0.667 174.818 175.510 -0.042 0.000 1.069 297 N CA -0.052 52.980 53.050 -0.030 0.000 0.946 297 N CB 0.643 39.113 38.487 -0.029 0.000 1.212 297 N HN 0.563 nan 8.380 nan 0.000 0.509 298 M N -1.409 118.115 119.600 -0.127 0.000 3.385 298 M HA 0.538 5.018 4.480 -0.001 0.000 0.286 298 M C 0.924 176.996 176.300 -0.380 0.000 1.381 298 M CA -0.788 54.371 55.300 -0.235 0.000 0.813 298 M CB 1.131 33.537 32.600 -0.323 0.000 1.731 298 M HN 0.383 nan 8.290 nan 0.000 0.460 299 G N 0.850 109.283 108.800 -0.612 0.000 2.565 299 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.295 299 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.295 299 G C 0.676 175.286 174.900 -0.483 0.000 1.165 299 G CA 1.316 45.801 45.100 -1.025 0.000 0.977 299 G HN 1.114 nan 8.290 nan 0.000 0.546 300 T N -0.968 113.504 114.554 -0.135 0.000 3.055 300 T HA 0.250 4.600 4.350 -0.001 0.000 0.265 300 T C 1.742 176.482 174.700 0.066 0.000 1.111 300 T CA 1.701 63.880 62.100 0.131 0.000 1.118 300 T CB -0.268 68.682 68.868 0.137 0.000 0.909 300 T HN 2.112 nan 8.240 nan 0.000 0.501 301 V N 0.161 120.053 119.914 -0.037 0.000 4.075 301 V HA -0.163 3.957 4.120 -0.001 0.000 0.218 301 V C 0.394 176.478 176.094 -0.016 0.000 0.527 301 V CA 0.638 62.912 62.300 -0.042 0.000 0.911 301 V CB -2.677 29.130 31.823 -0.027 0.000 0.963 301 V HN 0.558 nan 8.190 nan 0.000 1.147 302 V N 1.796 121.699 119.914 -0.018 0.000 2.370 302 V HA 0.451 4.570 4.120 -0.001 0.000 0.279 302 V C 0.693 176.731 176.094 -0.094 0.000 1.029 302 V CA -0.530 61.745 62.300 -0.041 0.000 0.870 302 V CB 1.810 33.624 31.823 -0.016 0.000 0.984 302 V HN 0.429 nan 8.190 nan 0.000 0.451 303 R N 3.872 124.301 120.500 -0.118 0.000 2.280 303 R HA 0.596 4.936 4.340 -0.001 0.000 0.326 303 R C -0.171 176.038 176.300 -0.151 0.000 1.080 303 R CA -0.156 55.874 56.100 -0.117 0.000 1.002 303 R CB 1.443 31.684 30.300 -0.099 0.000 1.136 303 R HN 0.775 nan 8.270 nan 0.000 0.509 304 A N 2.084 124.818 122.820 -0.143 0.000 2.290 304 A HA 0.577 4.897 4.320 -0.001 0.000 0.310 304 A C -0.106 177.426 177.584 -0.087 0.000 1.202 304 A CA -0.361 51.586 52.037 -0.151 0.000 0.837 304 A CB 0.763 19.661 19.000 -0.171 0.000 1.139 304 A HN 0.724 nan 8.150 nan 0.000 0.509 305 S N 0.471 116.124 115.700 -0.078 0.000 2.570 305 S HA 0.775 5.244 4.470 -0.001 0.000 0.270 305 S C -0.654 173.908 174.600 -0.063 0.000 1.149 305 S CA -0.072 58.097 58.200 -0.052 0.000 0.837 305 S CB 1.094 64.265 63.200 -0.048 0.000 1.124 305 S HN 2.037 nan 8.310 nan 0.000 0.465 306 V N -1.109 118.779 119.914 -0.043 0.000 3.040 306 V HA 0.673 4.793 4.120 -0.001 0.000 0.312 306 V C -1.112 174.995 176.094 0.021 0.000 1.115 306 V CA -0.981 61.286 62.300 -0.054 0.000 0.998 306 V CB 1.294 33.084 31.823 -0.054 0.000 1.042 306 V HN 1.083 nan 8.190 nan 0.000 0.433 307 H N 3.151 122.248 119.070 0.045 0.000 2.690 307 H HA 0.581 5.136 4.556 -0.001 0.000 0.289 307 H C -0.626 174.738 175.328 0.062 0.000 1.089 307 H CA -0.464 55.617 56.048 0.055 0.000 1.299 307 H CB 1.408 31.195 29.762 0.042 0.000 1.405 307 H HN 0.541 nan 8.280 nan 0.000 0.463 308 L N 4.033 125.386 121.223 0.216 0.000 2.319 308 L HA 0.351 4.691 4.340 -0.001 0.000 0.281 308 L C -0.292 176.705 176.870 0.212 0.000 1.005 308 L CA -0.822 54.117 54.840 0.166 0.000 0.828 308 L CB 0.961 43.087 42.059 0.111 0.000 1.227 308 L HN 0.538 nan 8.230 nan 0.000 0.415 309 R N 5.432 126.040 120.500 0.180 0.000 2.296 309 R HA 0.341 4.680 4.340 -0.001 0.000 0.323 309 R C -1.094 175.332 176.300 0.209 0.000 1.067 309 R CA -0.165 56.025 56.100 0.151 0.000 0.946 309 R CB 0.343 30.679 30.300 0.061 0.000 0.991 309 R HN 0.614 nan 8.270 nan 0.000 0.448 310 L N 4.573 125.907 121.223 0.186 0.000 2.529 310 L HA 0.276 4.616 4.340 -0.001 0.000 0.246 310 L C 1.231 178.116 176.870 0.025 0.000 1.394 310 L CA -0.315 54.597 54.840 0.120 0.000 0.906 310 L CB 1.408 43.455 42.059 -0.021 0.000 1.170 310 L HN 0.686 nan 8.230 nan 0.000 0.501 311 A N 1.011 123.799 122.820 -0.053 0.000 1.892 311 A HA -0.184 4.135 4.320 -0.001 0.000 0.218 311 A C 1.688 179.019 177.584 -0.423 0.000 1.188 311 A CA 2.036 53.855 52.037 -0.363 0.000 0.631 311 A CB -0.366 18.153 19.000 -0.802 0.000 0.822 311 A HN 0.545 nan 8.150 nan 0.000 0.447 312 F N -1.428 118.511 119.950 -0.018 0.000 2.383 312 F HA 0.221 4.747 4.527 -0.001 0.000 0.287 312 F C 2.027 177.774 175.800 -0.089 0.000 1.069 312 F CA 0.351 58.333 58.000 -0.030 0.000 1.402 312 F CB -0.458 38.537 39.000 -0.008 0.000 1.116 312 F HN 0.092 nan 8.300 nan 0.000 0.549 313 L N 0.454 121.678 121.223 0.002 0.000 2.046 313 L HA -0.206 4.133 4.340 -0.001 0.000 0.208 313 L C 2.378 178.928 176.870 -0.534 0.000 1.077 313 L CA 1.541 56.226 54.840 -0.258 0.000 0.747 313 L CB -0.415 41.405 42.059 -0.398 0.000 0.896 313 L HN 0.252 nan 8.230 nan 0.000 0.432 314 E N -0.173 119.678 120.200 -0.583 0.000 2.245 314 E HA -0.314 4.035 4.350 -0.001 0.000 0.217 314 E C 1.672 178.230 176.600 -0.071 0.000 1.069 314 E CA 1.712 57.887 56.400 -0.375 0.000 0.877 314 E CB 0.175 29.855 29.700 -0.033 0.000 0.757 314 E HN 0.296 nan 8.360 nan 0.000 0.464 315 K N -0.361 120.022 120.400 -0.029 0.000 2.361 315 K HA 0.021 4.340 4.320 -0.001 0.000 0.196 315 K C 0.327 176.973 176.600 0.076 0.000 1.039 315 K CA 0.226 56.541 56.287 0.045 0.000 1.001 315 K CB -0.288 32.235 32.500 0.038 0.000 0.795 315 K HN 0.236 nan 8.250 nan 0.000 0.495 316 H N 2.570 121.639 119.070 -0.003 0.000 2.803 316 H HA 0.039 4.595 4.556 -0.001 0.000 0.330 316 H C -1.461 173.923 175.328 0.093 0.000 1.057 316 H CA -1.208 54.861 56.048 0.034 0.000 1.458 316 H CB 1.301 31.069 29.762 0.010 0.000 1.470 316 H HN -0.131 nan 8.280 nan 0.000 0.560 317 P HA -0.130 nan 4.420 nan 0.000 0.220 317 P C 0.521 177.869 177.300 0.081 0.000 1.148 317 P CA 1.215 64.281 63.100 -0.055 0.000 0.803 317 P CB 0.326 31.937 31.700 -0.147 0.000 0.782 318 R N -1.889 118.746 120.500 0.225 0.000 2.320 318 R HA 0.090 4.430 4.340 -0.001 0.000 0.211 318 R C 1.833 178.304 176.300 0.285 0.000 0.931 318 R CA -0.261 55.994 56.100 0.259 0.000 1.071 318 R CB -0.671 29.801 30.300 0.286 0.000 1.025 318 R HN 0.100 nan 8.270 nan 0.000 0.495 319 F N 2.715 122.744 119.950 0.130 0.000 2.025 319 F HA -0.275 4.252 4.527 -0.001 0.000 0.297 319 F C 1.550 177.338 175.800 -0.019 0.000 1.132 319 F CA 1.690 59.708 58.000 0.031 0.000 1.191 319 F CB -0.330 38.675 39.000 0.008 0.000 0.963 319 F HN -0.035 nan 8.300 nan 0.000 0.481 320 D N 0.180 120.440 120.400 -0.233 0.000 2.117 320 D HA -0.207 4.433 4.640 -0.001 0.000 0.197 320 D C 2.283 178.485 176.300 -0.163 0.000 0.987 320 D CA 1.411 55.206 54.000 -0.343 0.000 0.829 320 D CB -0.555 40.104 40.800 -0.235 0.000 0.961 320 D HN 0.561 nan 8.370 nan 0.000 0.460 321 E N 0.152 120.315 120.200 -0.062 0.000 2.130 321 E HA -0.232 4.118 4.350 -0.001 0.000 0.196 321 E C 2.043 178.624 176.600 -0.032 0.000 0.998 321 E CA 0.965 57.345 56.400 -0.034 0.000 0.806 321 E CB -0.100 29.606 29.700 0.009 0.000 0.738 321 E HN 0.242 nan 8.360 nan 0.000 0.459 322 M N -0.075 119.523 119.600 -0.002 0.000 2.193 322 M HA -0.133 4.347 4.480 -0.001 0.000 0.265 322 M C 1.797 178.082 176.300 -0.025 0.000 1.071 322 M CA 0.761 56.066 55.300 0.009 0.000 1.140 322 M CB 0.059 32.697 32.600 0.064 0.000 1.369 322 M HN 0.116 nan 8.290 nan 0.000 0.423 323 L N 0.702 121.881 121.223 -0.073 0.000 1.971 323 L HA -0.152 4.188 4.340 -0.001 0.000 0.215 323 L C 2.698 179.517 176.870 -0.086 0.000 1.072 323 L CA 2.396 57.180 54.840 -0.093 0.000 0.758 323 L CB -2.446 39.499 42.059 -0.189 0.000 0.889 323 L HN 0.500 nan 8.230 nan 0.000 0.433 324 G N -0.622 108.108 108.800 -0.117 0.000 2.505 324 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.220 324 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.220 324 G C 1.775 176.603 174.900 -0.120 0.000 1.145 324 G CA 0.977 45.989 45.100 -0.146 0.000 0.761 324 G HN 0.400 nan 8.290 nan 0.000 0.571 325 K N -0.285 120.069 120.400 -0.076 0.000 2.217 325 K HA 0.204 4.523 4.320 -0.001 0.000 0.202 325 K C 2.282 178.861 176.600 -0.034 0.000 1.051 325 K CA 0.299 56.554 56.287 -0.053 0.000 0.952 325 K CB -0.107 32.373 32.500 -0.033 0.000 0.736 325 K HN 0.276 nan 8.250 nan 0.000 0.453 326 L N 0.507 121.714 121.223 -0.027 0.000 2.492 326 L HA 0.062 4.401 4.340 -0.001 0.000 0.223 326 L C 0.008 176.882 176.870 0.007 0.000 1.132 326 L CA 0.042 54.879 54.840 -0.005 0.000 0.850 326 L CB -0.062 41.998 42.059 0.002 0.000 0.966 326 L HN 0.157 nan 8.230 nan 0.000 0.454 327 R N 0.163 120.653 120.500 -0.016 0.000 3.418 327 R HA -0.118 4.221 4.340 -0.001 0.000 0.274 327 R C -0.813 175.551 176.300 0.106 0.000 1.108 327 R CA 0.559 56.664 56.100 0.008 0.000 0.741 327 R CB -2.665 27.668 30.300 0.055 0.000 1.223 327 R HN 0.314 nan 8.270 nan 0.000 0.434 328 L N -0.897 120.366 121.223 0.068 0.000 2.333 328 L HA 0.801 5.140 4.340 -0.001 0.000 0.269 328 L C 1.157 178.101 176.870 0.124 0.000 1.010 328 L CA -0.796 54.108 54.840 0.107 0.000 0.818 328 L CB 2.076 44.165 42.059 0.050 0.000 1.306 328 L HN 0.147 nan 8.230 nan 0.000 0.430 329 G N 0.786 109.682 108.800 0.160 0.000 2.417 329 G HA2 0.626 4.585 3.960 -0.001 0.000 0.334 329 G HA3 0.626 4.585 3.960 -0.001 0.000 0.334 329 G C -1.343 173.605 174.900 0.081 0.000 1.150 329 G CA -0.465 44.725 45.100 0.151 0.000 0.923 329 G HN 0.656 nan 8.290 nan 0.000 0.485 330 K N 0.540 120.972 120.400 0.054 0.000 2.318 330 K HA 0.835 5.154 4.320 -0.001 0.000 0.249 330 K C -0.463 176.217 176.600 0.133 0.000 0.942 330 K CA -0.946 55.391 56.287 0.084 0.000 0.808 330 K CB 2.363 34.839 32.500 -0.040 0.000 1.189 330 K HN 0.517 nan 8.250 nan 0.000 0.428 331 R N 0.778 121.397 120.500 0.200 0.000 2.844 331 R HA 0.401 4.740 4.340 -0.001 0.000 0.264 331 R C -0.386 175.995 176.300 0.135 0.000 1.077 331 R CA -1.016 55.174 56.100 0.150 0.000 0.953 331 R CB 1.580 31.939 30.300 0.099 0.000 1.272 331 R HN 0.880 nan 8.270 nan 0.000 0.447 332 G N -0.691 108.126 108.800 0.027 0.000 2.557 332 G HA2 0.208 4.167 3.960 -0.001 0.000 0.292 332 G HA3 0.208 4.167 3.960 -0.001 0.000 0.292 332 G C 0.785 175.625 174.900 -0.101 0.000 1.237 332 G CA -0.143 44.903 45.100 -0.090 0.000 0.978 332 G HN 0.607 nan 8.290 nan 0.000 0.498 333 T N -2.385 112.041 114.554 -0.214 0.000 3.160 333 T HA 0.216 4.566 4.350 -0.001 0.000 0.257 333 T C 1.518 176.117 174.700 -0.169 0.000 1.147 333 T CA 0.677 62.566 62.100 -0.353 0.000 1.064 333 T CB -0.033 68.503 68.868 -0.554 0.000 0.949 333 T HN 0.625 nan 8.240 nan 0.000 0.526 334 G N 0.966 109.712 108.800 -0.091 0.000 2.935 334 G HA2 0.551 4.510 3.960 -0.001 0.000 0.157 334 G HA3 0.551 4.510 3.960 -0.001 0.000 0.157 334 G C 0.521 175.422 174.900 0.002 0.000 1.712 334 G CA -0.212 44.864 45.100 -0.040 0.000 1.071 334 G HN 0.585 nan 8.290 nan 0.000 0.539 335 G N -1.804 107.000 108.800 0.007 0.000 3.008 335 G HA2 0.406 4.366 3.960 -0.001 0.000 0.181 335 G HA3 0.406 4.366 3.960 -0.001 0.000 0.181 335 G C 0.673 175.587 174.900 0.024 0.000 1.309 335 G CA 0.250 45.364 45.100 0.023 0.000 1.009 335 G HN 0.398 nan 8.290 nan 0.000 0.584 336 E N -0.377 119.837 120.200 0.023 0.000 2.233 336 E HA -0.059 4.291 4.350 -0.001 0.000 0.199 336 E C 1.048 177.667 176.600 0.032 0.000 1.004 336 E CA 1.656 58.071 56.400 0.025 0.000 0.819 336 E CB 0.041 29.753 29.700 0.021 0.000 0.738 336 E HN 0.151 nan 8.360 nan 0.000 0.478 337 S N -0.446 115.269 115.700 0.026 0.000 2.828 337 S HA 0.138 4.607 4.470 -0.001 0.000 0.240 337 S C -0.654 173.958 174.600 0.020 0.000 0.912 337 S CA -0.337 57.882 58.200 0.032 0.000 1.100 337 S CB 0.537 63.763 63.200 0.044 0.000 1.271 337 S HN 0.239 nan 8.310 nan 0.000 0.476 338 S N 0.662 116.368 115.700 0.010 0.000 2.693 338 S HA 0.872 5.341 4.470 -0.001 0.000 0.276 338 S C -0.121 174.481 174.600 0.005 0.000 1.192 338 S CA -0.643 57.554 58.200 -0.004 0.000 0.994 338 S CB 1.584 64.769 63.200 -0.026 0.000 1.012 338 S HN 0.379 nan 8.310 nan 0.000 0.550 339 L N -0.339 120.879 121.223 -0.008 0.000 2.307 339 L HA 0.743 5.082 4.340 -0.001 0.000 0.252 339 L C -0.146 176.673 176.870 -0.084 0.000 1.191 339 L CA -1.354 53.481 54.840 -0.008 0.000 1.206 339 L CB 0.889 42.976 42.059 0.048 0.000 1.687 339 L HN 0.909 nan 8.230 nan 0.000 0.520 340 A N 0.831 123.578 122.820 -0.122 0.000 2.563 340 A HA 0.294 4.614 4.320 -0.001 0.000 0.256 340 A C -0.031 177.421 177.584 -0.220 0.000 1.056 340 A CA 0.674 52.523 52.037 -0.314 0.000 0.775 340 A CB -1.055 17.784 19.000 -0.269 0.000 0.973 340 A HN 0.488 nan 8.150 nan 0.000 0.516 341 T N 0.643 115.045 114.554 -0.253 0.000 2.767 341 T HA 0.519 4.868 4.350 -0.001 0.000 0.284 341 T C -0.340 174.242 174.700 -0.197 0.000 0.973 341 T CA -0.266 61.725 62.100 -0.181 0.000 0.996 341 T CB 0.972 69.750 68.868 -0.151 0.000 0.927 341 T HN 0.669 nan 8.240 nan 0.000 0.456 342 D N 1.697 122.013 120.400 -0.140 0.000 2.746 342 D HA -0.176 4.463 4.640 -0.001 0.000 0.236 342 D C 0.620 176.853 176.300 -0.112 0.000 1.129 342 D CA 1.257 55.190 54.000 -0.112 0.000 0.691 342 D CB -1.975 38.767 40.800 -0.097 0.000 1.077 342 D HN 0.878 nan 8.370 nan 0.000 0.432 343 S N -2.415 113.218 115.700 -0.113 0.000 3.445 343 S HA -0.232 4.237 4.470 -0.001 0.000 0.319 343 S C 0.403 175.007 174.600 0.006 0.000 1.209 343 S CA 1.536 59.725 58.200 -0.018 0.000 0.934 343 S CB -0.887 62.296 63.200 -0.027 0.000 0.999 343 S HN 0.509 nan 8.310 nan 0.000 0.582 344 T N 1.432 115.848 114.554 -0.230 0.000 2.786 344 T HA 0.614 4.963 4.350 -0.001 0.000 0.283 344 T C -0.716 173.776 174.700 -0.346 0.000 0.992 344 T CA -0.269 61.745 62.100 -0.144 0.000 0.954 344 T CB 0.691 69.488 68.868 -0.118 0.000 0.934 344 T HN 0.193 nan 8.240 nan 0.000 0.440 345 Y N 1.130 121.466 120.300 0.061 0.000 2.468 345 Y HA 0.369 4.919 4.550 -0.001 0.000 0.342 345 Y C 0.460 176.440 175.900 0.133 0.000 1.021 345 Y CA -1.363 56.791 58.100 0.089 0.000 1.079 345 Y CB 1.202 39.755 38.460 0.154 0.000 1.226 345 Y HN 0.527 nan 8.280 nan 0.000 0.460 346 D N 3.560 124.122 120.400 0.270 0.000 2.393 346 D HA 0.164 4.804 4.640 -0.001 0.000 0.232 346 D C -0.898 175.535 176.300 0.220 0.000 1.192 346 D CA -0.013 54.174 54.000 0.312 0.000 0.882 346 D CB 0.429 41.389 40.800 0.267 0.000 1.038 346 D HN 0.281 nan 8.370 nan 0.000 0.499 347 I N 2.936 123.613 120.570 0.178 0.000 2.392 347 I HA 0.229 4.399 4.170 -0.001 0.000 0.295 347 I C 0.674 176.829 176.117 0.062 0.000 0.985 347 I CA -0.644 60.723 61.300 0.111 0.000 1.221 347 I CB 1.038 39.088 38.000 0.085 0.000 1.366 347 I HN 0.361 nan 8.210 nan 0.000 0.467 348 S N 4.930 120.663 115.700 0.055 0.000 2.607 348 S HA 0.481 4.951 4.470 -0.001 0.000 0.273 348 S C -0.760 173.867 174.600 0.046 0.000 1.148 348 S CA -1.103 57.113 58.200 0.027 0.000 0.833 348 S CB 2.013 65.221 63.200 0.012 0.000 1.130 348 S HN 0.636 nan 8.310 nan 0.000 0.470 349 N N 0.701 119.416 118.700 0.025 0.000 2.452 349 N HA -0.051 4.688 4.740 -0.001 0.000 0.266 349 N C 0.327 175.896 175.510 0.098 0.000 1.209 349 N CA -0.352 52.735 53.050 0.062 0.000 0.929 349 N CB 0.413 38.913 38.487 0.021 0.000 1.063 349 N HN 0.938 nan 8.380 nan 0.000 0.472 350 W N 3.696 124.987 121.300 -0.015 0.000 2.355 350 W HA 0.048 4.708 4.660 -0.001 0.000 0.309 350 W C 0.753 177.265 176.519 -0.011 0.000 1.206 350 W CA 1.622 58.960 57.345 -0.012 0.000 1.284 350 W CB -0.088 29.368 29.460 -0.005 0.000 1.145 350 W HN 0.690 nan 8.180 nan 0.000 0.502 351 A N 0.353 123.341 122.820 0.279 0.000 2.287 351 A HA 0.462 4.782 4.320 -0.001 0.000 0.273 351 A C 0.816 178.352 177.584 -0.080 0.000 1.091 351 A CA -0.039 52.068 52.037 0.116 0.000 0.817 351 A CB 0.875 20.067 19.000 0.320 0.000 1.069 351 A HN 0.360 nan 8.150 nan 0.000 0.492 352 R N -0.281 120.125 120.500 -0.157 0.000 2.573 352 R HA 0.351 4.691 4.340 -0.001 0.000 0.224 352 R C 1.432 177.568 176.300 -0.273 0.000 0.904 352 R CA 0.220 56.199 56.100 -0.202 0.000 0.995 352 R CB 0.049 30.207 30.300 -0.236 0.000 1.430 352 R HN 0.713 nan 8.270 nan 0.000 0.631 353 L N -1.402 119.580 121.223 -0.401 0.000 2.185 353 L HA 0.278 4.618 4.340 -0.001 0.000 0.198 353 L C 1.641 178.402 176.870 -0.182 0.000 1.079 353 L CA 1.108 55.600 54.840 -0.580 0.000 0.780 353 L CB -0.063 41.229 42.059 -1.278 0.000 0.955 353 L HN 0.250 nan 8.230 nan 0.000 0.462 354 G N 0.196 108.949 108.800 -0.079 0.000 3.332 354 G HA2 0.109 4.068 3.960 -0.001 0.000 0.242 354 G HA3 0.109 4.068 3.960 -0.001 0.000 0.242 354 G C 0.131 175.122 174.900 0.152 0.000 1.276 354 G CA 0.153 45.379 45.100 0.211 0.000 0.988 354 G HN 0.151 nan 8.290 nan 0.000 0.517 355 K N -0.509 119.961 120.400 0.115 0.000 2.575 355 K HA 0.368 4.687 4.320 -0.001 0.000 0.279 355 K C -0.337 176.314 176.600 0.084 0.000 0.969 355 K CA -0.707 55.624 56.287 0.074 0.000 0.868 355 K CB 1.856 34.402 32.500 0.078 0.000 1.457 355 K HN 0.134 nan 8.250 nan 0.000 0.426 356 S N 0.153 115.886 115.700 0.055 0.000 2.624 356 S HA 0.112 4.582 4.470 -0.001 0.000 0.263 356 S C 0.953 175.626 174.600 0.122 0.000 1.287 356 S CA -0.303 57.952 58.200 0.091 0.000 0.990 356 S CB 0.776 64.018 63.200 0.070 0.000 0.950 356 S HN 0.611 nan 8.310 nan 0.000 0.561 357 E N 1.764 122.073 120.200 0.182 0.000 2.031 357 E HA -0.230 4.120 4.350 -0.001 0.000 0.193 357 E C 2.196 178.854 176.600 0.096 0.000 0.994 357 E CA 1.645 58.162 56.400 0.196 0.000 0.800 357 E CB -0.479 29.423 29.700 0.337 0.000 0.752 357 E HN 0.913 nan 8.360 nan 0.000 0.447 358 R N 1.480 122.084 120.500 0.174 0.000 2.153 358 R HA -0.012 4.327 4.340 -0.001 0.000 0.218 358 R C 1.926 178.199 176.300 -0.045 0.000 1.072 358 R CA 1.135 57.251 56.100 0.027 0.000 0.990 358 R CB -0.248 30.257 30.300 0.342 0.000 0.889 358 R HN 0.104 nan 8.270 nan 0.000 0.452 359 E N 1.012 121.225 120.200 0.023 0.000 2.118 359 E HA -0.174 4.176 4.350 -0.001 0.000 0.195 359 E C 1.949 178.541 176.600 -0.013 0.000 0.992 359 E CA 1.587 57.994 56.400 0.011 0.000 0.804 359 E CB -0.114 29.608 29.700 0.035 0.000 0.741 359 E HN 0.398 nan 8.360 nan 0.000 0.458 360 L N 0.217 121.427 121.223 -0.021 0.000 2.109 360 L HA -0.131 4.209 4.340 -0.001 0.000 0.207 360 L C 2.405 179.219 176.870 -0.093 0.000 1.086 360 L CA 0.391 55.213 54.840 -0.031 0.000 0.760 360 L CB -0.172 41.878 42.059 -0.015 0.000 0.910 360 L HN 0.041 nan 8.230 nan 0.000 0.437 361 V N -0.337 119.453 119.914 -0.207 0.000 2.332 361 V HA -0.329 3.790 4.120 -0.001 0.000 0.248 361 V C 2.452 178.445 176.094 -0.167 0.000 1.055 361 V CA 1.943 64.062 62.300 -0.302 0.000 1.038 361 V CB -0.480 30.900 31.823 -0.738 0.000 0.651 361 V HN 0.440 nan 8.190 nan 0.000 0.450 362 Q N -0.063 119.659 119.800 -0.131 0.000 2.119 362 Q HA -0.136 4.204 4.340 -0.001 0.000 0.201 362 Q C 2.059 178.055 176.000 -0.006 0.000 0.972 362 Q CA 1.730 57.504 55.803 -0.048 0.000 0.847 362 Q CB -0.503 28.219 28.738 -0.026 0.000 0.903 362 Q HN 0.459 nan 8.270 nan 0.000 0.433 363 V N 0.492 120.402 119.914 -0.007 0.000 2.324 363 V HA -0.301 3.818 4.120 -0.001 0.000 0.250 363 V C 2.267 178.376 176.094 0.026 0.000 1.060 363 V CA 1.930 64.241 62.300 0.017 0.000 1.042 363 V CB -0.637 31.202 31.823 0.027 0.000 0.650 363 V HN 0.473 nan 8.190 nan 0.000 0.450 364 L N -0.473 120.760 121.223 0.017 0.000 1.988 364 L HA -0.155 4.184 4.340 -0.001 0.000 0.207 364 L C 2.534 179.460 176.870 0.093 0.000 1.071 364 L CA 1.858 56.719 54.840 0.035 0.000 0.744 364 L CB -0.361 41.708 42.059 0.016 0.000 0.893 364 L HN 0.198 nan 8.230 nan 0.000 0.433 365 V N 0.613 120.621 119.914 0.157 0.000 2.250 365 V HA -0.407 3.713 4.120 -0.001 0.000 0.253 365 V C 2.217 178.428 176.094 0.195 0.000 1.065 365 V CA 2.441 64.910 62.300 0.283 0.000 1.039 365 V CB -0.722 31.178 31.823 0.129 0.000 0.647 365 V HN 0.516 nan 8.190 nan 0.000 0.446 366 D N 0.273 120.731 120.400 0.096 0.000 2.117 366 D HA -0.098 4.541 4.640 -0.001 0.000 0.197 366 D C 2.171 178.500 176.300 0.049 0.000 0.987 366 D CA 1.616 55.655 54.000 0.064 0.000 0.829 366 D CB -0.750 40.073 40.800 0.039 0.000 0.961 366 D HN 0.485 nan 8.370 nan 0.000 0.460 367 G N 0.308 109.131 108.800 0.039 0.000 2.408 367 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.217 367 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.217 367 G C 1.778 176.673 174.900 -0.008 0.000 1.150 367 G CA 0.624 45.734 45.100 0.017 0.000 0.776 367 G HN 0.243 nan 8.290 nan 0.000 0.542 368 V N 1.442 121.340 119.914 -0.027 0.000 2.548 368 V HA -0.148 3.971 4.120 -0.001 0.000 0.249 368 V C 2.609 178.636 176.094 -0.112 0.000 1.055 368 V CA 1.598 63.806 62.300 -0.154 0.000 1.065 368 V CB -0.446 31.105 31.823 -0.453 0.000 0.681 368 V HN 0.273 nan 8.190 nan 0.000 0.462 369 N N 0.290 119.010 118.700 0.035 0.000 2.069 369 N HA -0.138 4.602 4.740 -0.001 0.000 0.191 369 N C 1.793 177.287 175.510 -0.027 0.000 1.031 369 N CA 1.375 54.456 53.050 0.052 0.000 0.852 369 N CB -0.412 38.130 38.487 0.092 0.000 1.018 369 N HN 0.382 nan 8.380 nan 0.000 0.423 370 L N 0.087 121.296 121.223 -0.023 0.000 2.044 370 L HA -0.091 4.248 4.340 -0.001 0.000 0.205 370 L C 1.731 178.565 176.870 -0.059 0.000 1.075 370 L CA 0.783 55.601 54.840 -0.036 0.000 0.747 370 L CB -0.169 41.879 42.059 -0.018 0.000 0.903 370 L HN 0.073 nan 8.230 nan 0.000 0.435 371 L N 0.060 121.249 121.223 -0.056 0.000 2.012 371 L HA -0.269 4.071 4.340 -0.001 0.000 0.210 371 L C 2.361 179.161 176.870 -0.116 0.000 1.073 371 L CA 1.882 56.685 54.840 -0.062 0.000 0.748 371 L CB -0.769 41.272 42.059 -0.031 0.000 0.891 371 L HN 0.209 nan 8.230 nan 0.000 0.431 372 I N -1.160 119.304 120.570 -0.176 0.000 2.202 372 I HA -0.282 3.887 4.170 -0.001 0.000 0.242 372 I C 2.564 178.525 176.117 -0.259 0.000 1.091 372 I CA 1.068 62.176 61.300 -0.320 0.000 1.368 372 I CB -0.507 37.210 38.000 -0.471 0.000 1.058 372 I HN 0.216 nan 8.210 nan 0.000 0.410 373 A N 0.148 122.865 122.820 -0.171 0.000 1.917 373 A HA -0.279 4.040 4.320 -0.001 0.000 0.219 373 A C 2.430 179.948 177.584 -0.109 0.000 1.182 373 A CA 2.191 54.156 52.037 -0.121 0.000 0.633 373 A CB -1.287 17.666 19.000 -0.078 0.000 0.819 373 A HN 0.568 nan 8.150 nan 0.000 0.448 374 C N -1.259 117.977 119.300 -0.108 0.000 2.440 374 C HA -0.039 4.421 4.460 -0.001 0.000 0.278 374 C C 2.428 177.355 174.990 -0.106 0.000 1.295 374 C CA 1.017 59.967 59.018 -0.113 0.000 1.738 374 C CB -1.283 26.381 27.740 -0.126 0.000 1.987 374 C HN 0.787 nan 8.230 nan 0.000 0.492 375 D N 0.613 120.964 120.400 -0.082 0.000 2.117 375 D HA -0.142 4.497 4.640 -0.001 0.000 0.197 375 D C 2.187 178.455 176.300 -0.053 0.000 0.987 375 D CA 1.279 55.283 54.000 0.007 0.000 0.829 375 D CB -0.052 40.812 40.800 0.108 0.000 0.961 375 D HN 0.409 nan 8.370 nan 0.000 0.460 376 K N -0.207 120.144 120.400 -0.081 0.000 2.097 376 K HA -0.179 4.141 4.320 -0.001 0.000 0.206 376 K C 2.079 178.584 176.600 -0.159 0.000 1.049 376 K CA 0.978 57.199 56.287 -0.111 0.000 0.933 376 K CB -0.041 32.415 32.500 -0.073 0.000 0.717 376 K HN -0.016 nan 8.250 nan 0.000 0.442 377 K N 1.344 121.668 120.400 -0.127 0.000 2.001 377 K HA -0.051 4.268 4.320 -0.001 0.000 0.208 377 K C 1.883 178.411 176.600 -0.121 0.000 1.048 377 K CA 1.098 57.319 56.287 -0.109 0.000 0.932 377 K CB -0.172 32.272 32.500 -0.094 0.000 0.715 377 K HN 0.020 nan 8.250 nan 0.000 0.437 378 L N 0.419 121.568 121.223 -0.124 0.000 2.083 378 L HA -0.159 4.180 4.340 -0.001 0.000 0.209 378 L C 2.508 179.255 176.870 -0.205 0.000 1.083 378 L CA 1.578 56.365 54.840 -0.088 0.000 0.752 378 L CB -0.472 41.592 42.059 0.008 0.000 0.899 378 L HN 0.395 nan 8.230 nan 0.000 0.433 379 E N 0.785 120.690 120.200 -0.491 0.000 2.110 379 E HA -0.216 4.133 4.350 -0.001 0.000 0.193 379 E C 2.042 178.426 176.600 -0.359 0.000 0.988 379 E CA 1.098 57.005 56.400 -0.823 0.000 0.804 379 E CB 0.017 28.967 29.700 -1.249 0.000 0.745 379 E HN 0.446 nan 8.360 nan 0.000 0.458 380 A N 0.021 122.704 122.820 -0.228 0.000 2.235 380 A HA 0.192 4.511 4.320 -0.001 0.000 0.208 380 A C 1.715 179.250 177.584 -0.082 0.000 1.172 380 A CA 0.949 52.911 52.037 -0.124 0.000 0.786 380 A CB -0.579 18.365 19.000 -0.094 0.000 0.804 380 A HN 0.512 nan 8.150 nan 0.000 0.479 381 G N -1.351 107.400 108.800 -0.081 0.000 2.148 381 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.254 381 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.254 381 G C 0.082 174.969 174.900 -0.021 0.000 0.981 381 G CA 0.497 45.577 45.100 -0.033 0.000 0.670 381 G HN 0.647 nan 8.290 nan 0.000 0.528 382 Q N -0.217 119.562 119.800 -0.035 0.000 2.180 382 Q HA 0.637 4.977 4.340 -0.001 0.000 0.241 382 Q C 0.367 176.358 176.000 -0.016 0.000 0.970 382 Q CA -0.124 55.664 55.803 -0.025 0.000 0.919 382 Q CB 1.411 30.127 28.738 -0.036 0.000 1.222 382 Q HN 0.243 nan 8.270 nan 0.000 0.482 383 S N 0.722 116.417 115.700 -0.008 0.000 2.586 383 S HA 0.265 4.735 4.470 -0.001 0.000 0.274 383 S C 0.447 175.028 174.600 -0.030 0.000 1.281 383 S CA -0.633 57.568 58.200 0.002 0.000 1.035 383 S CB 0.453 63.663 63.200 0.017 0.000 0.962 383 S HN 0.605 nan 8.310 nan 0.000 0.512 384 I N 1.156 121.693 120.570 -0.055 0.000 4.081 384 I HA 0.368 4.538 4.170 -0.001 0.000 0.333 384 I C 0.777 176.856 176.117 -0.064 0.000 1.413 384 I CA 0.044 61.285 61.300 -0.098 0.000 1.110 384 I CB -1.213 36.671 38.000 -0.192 0.000 1.082 384 I HN 0.426 nan 8.210 nan 0.000 0.402 385 D N 2.376 122.771 120.400 -0.008 0.000 2.412 385 D HA -0.295 4.344 4.640 -0.001 0.000 0.191 385 D C 1.286 177.588 176.300 0.002 0.000 1.019 385 D CA 2.293 56.304 54.000 0.019 0.000 0.866 385 D CB -0.159 40.656 40.800 0.025 0.000 0.966 385 D HN 0.472 nan 8.370 nan 0.000 0.459 386 D N -0.820 119.576 120.400 -0.006 0.000 2.370 386 D HA 0.055 4.695 4.640 -0.001 0.000 0.230 386 D C 1.150 177.440 176.300 -0.015 0.000 1.143 386 D CA -0.026 53.969 54.000 -0.007 0.000 0.834 386 D CB 0.242 41.039 40.800 -0.005 0.000 0.944 386 D HN 0.294 nan 8.370 nan 0.000 0.504 387 M N -0.343 119.242 119.600 -0.026 0.000 2.367 387 M HA 0.179 4.658 4.480 -0.001 0.000 0.256 387 M C 0.583 176.868 176.300 -0.026 0.000 1.091 387 M CA 0.038 55.320 55.300 -0.031 0.000 1.049 387 M CB 1.021 33.592 32.600 -0.047 0.000 1.406 387 M HN -0.138 nan 8.290 nan 0.000 0.498 388 I N 4.715 125.272 120.570 -0.021 0.000 2.421 388 I HA 0.178 4.348 4.170 -0.001 0.000 0.291 388 I C -1.660 174.455 176.117 -0.004 0.000 1.089 388 I CA -1.564 59.730 61.300 -0.010 0.000 1.354 388 I CB -0.354 37.649 38.000 0.005 0.000 1.413 388 I HN -0.042 nan 8.210 nan 0.000 0.513 389 P HA -0.059 nan 4.420 nan 0.000 0.275 389 P C 0.304 177.601 177.300 -0.005 0.000 1.262 389 P CA -0.123 62.974 63.100 -0.005 0.000 0.834 389 P CB 0.698 32.394 31.700 -0.007 0.000 1.098 390 K N 0.000 120.396 120.400 -0.007 0.000 2.780 390 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 390 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 390 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 390 K HN 0.000 nan 8.250 nan 0.000 0.543