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 2wgi_1_B DATA FIRST_RESID 19 DATA SEQUENCE MGSITENTSW NKEFSAEAVN GVFVLcKSSS KScATNDLAR ASKEYLPAST DATA SEQUENCE FKIPNAIIGL ETGVIKNEHQ VFKWDGKPRA MKQWERDLTL RGAIQVSAVP DATA SEQUENCE VFQQIAREVG EVRMQKYLKK FSYGNQNISG GIDKFALEGQ LRISAVNQVE DATA SEQUENCE FLESLYLNKL SASKENQLIV KEALVTEAAP EYLVHSKTGF SGVGTESNPG DATA SEQUENCE VAWWVGWVEK ETEVYFFAFN MDIDNESKLP LRKSIPTKIM ESEGIIG 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 19 M HA 0.000 nan 4.480 nan 0.000 0.227 19 M C 0.000 176.285 176.300 -0.025 0.000 1.140 19 M CA 0.000 55.274 55.300 -0.043 0.000 0.988 19 M CB 0.000 32.570 32.600 -0.050 0.000 1.302 20 G N 0.401 109.193 108.800 -0.013 0.000 2.798 20 G HA2 0.384 4.342 3.960 -0.003 0.000 0.202 20 G HA3 0.384 4.342 3.960 -0.003 0.000 0.202 20 G C 0.072 174.973 174.900 0.002 0.000 1.149 20 G CA 0.874 45.971 45.100 -0.006 0.000 0.713 20 G HN 0.618 nan 8.290 nan 0.000 0.749 21 S N -1.062 114.643 115.700 0.008 0.000 2.579 21 S HA 0.764 5.232 4.470 -0.003 0.000 0.272 21 S C -1.433 173.178 174.600 0.019 0.000 1.141 21 S CA -0.705 57.501 58.200 0.011 0.000 0.843 21 S CB 2.371 65.577 63.200 0.010 0.000 1.122 21 S HN 0.551 nan 8.310 nan 0.000 0.468 22 I N 1.689 122.268 120.570 0.015 0.000 2.686 22 I HA 0.729 4.897 4.170 -0.003 0.000 0.295 22 I C -1.194 174.925 176.117 0.005 0.000 1.114 22 I CA -0.228 61.083 61.300 0.019 0.000 1.038 22 I CB 2.342 40.356 38.000 0.024 0.000 1.238 22 I HN 1.108 nan 8.210 nan 0.000 0.420 23 T N 1.914 116.466 114.554 -0.004 0.000 2.912 23 T HA 0.416 4.764 4.350 -0.003 0.000 0.299 23 T C -0.833 173.834 174.700 -0.055 0.000 1.052 23 T CA -0.728 61.354 62.100 -0.029 0.000 0.996 23 T CB 1.682 70.527 68.868 -0.039 0.000 1.070 23 T HN 0.678 nan 8.240 nan 0.000 0.465 24 E N 2.243 122.408 120.200 -0.059 0.000 2.223 24 E HA 0.156 4.504 4.350 -0.003 0.000 0.282 24 E C -0.315 176.200 176.600 -0.143 0.000 1.046 24 E CA -0.324 56.029 56.400 -0.078 0.000 0.857 24 E CB 0.388 30.059 29.700 -0.049 0.000 1.055 24 E HN 0.671 nan 8.360 nan 0.000 0.409 25 N N 3.806 122.362 118.700 -0.240 0.000 2.706 25 N HA 0.046 4.785 4.740 -0.003 0.000 0.240 25 N C 0.277 175.607 175.510 -0.300 0.000 1.039 25 N CA -0.180 52.642 53.050 -0.380 0.000 0.888 25 N CB 0.776 38.795 38.487 -0.779 0.000 1.128 25 N HN 0.518 nan 8.380 nan 0.000 0.512 26 T N -1.167 113.298 114.554 -0.149 0.000 3.118 26 T HA -0.098 4.250 4.350 -0.003 0.000 0.260 26 T C 1.825 176.530 174.700 0.008 0.000 1.139 26 T CA 0.751 62.822 62.100 -0.047 0.000 1.085 26 T CB -0.156 68.696 68.868 -0.027 0.000 0.934 26 T HN 0.394 nan 8.240 nan 0.000 0.518 27 S N -0.581 115.094 115.700 -0.041 0.000 2.555 27 S HA -0.021 4.447 4.470 -0.003 0.000 0.230 27 S C 1.326 176.073 174.600 0.245 0.000 0.978 27 S CA -0.333 57.900 58.200 0.056 0.000 0.934 27 S CB -0.754 62.454 63.200 0.014 0.000 0.766 27 S HN 0.625 nan 8.310 nan 0.000 0.533 28 W N 2.511 123.890 121.300 0.131 0.000 2.770 28 W HA 0.337 4.999 4.660 0.003 0.000 0.256 28 W C 1.566 178.259 176.519 0.289 0.000 1.291 28 W CA -0.846 56.620 57.345 0.202 0.000 1.396 28 W CB -1.178 28.448 29.460 0.278 0.000 1.114 28 W HN 0.365 nan 8.180 nan 0.000 0.637 29 N N 0.984 119.931 118.700 0.412 0.000 2.364 29 N HA -0.144 4.595 4.740 -0.003 0.000 0.183 29 N C 1.455 177.151 175.510 0.309 0.000 1.022 29 N CA 1.055 54.307 53.050 0.336 0.000 0.883 29 N CB -0.125 38.452 38.487 0.149 0.000 0.965 29 N HN 0.096 nan 8.380 nan 0.000 0.438 30 K N 1.416 121.958 120.400 0.237 0.000 2.020 30 K HA -0.128 4.190 4.320 -0.003 0.000 0.212 30 K C 1.791 178.470 176.600 0.131 0.000 1.050 30 K CA 1.144 57.525 56.287 0.156 0.000 0.929 30 K CB -0.101 32.473 32.500 0.122 0.000 0.714 30 K HN 0.212 nan 8.250 nan 0.000 0.443 31 E N -0.326 119.945 120.200 0.119 0.000 2.153 31 E HA -0.165 4.184 4.350 -0.003 0.000 0.194 31 E C 2.138 178.704 176.600 -0.056 0.000 0.988 31 E CA 1.096 57.480 56.400 -0.027 0.000 0.811 31 E CB -0.309 29.299 29.700 -0.154 0.000 0.746 31 E HN 0.290 nan 8.360 nan 0.000 0.466 32 F N 1.847 121.832 119.950 0.059 0.000 2.084 32 F HA -0.138 4.389 4.527 -0.001 0.000 0.296 32 F C 2.739 178.567 175.800 0.046 0.000 1.111 32 F CA 1.341 59.384 58.000 0.071 0.000 1.224 32 F CB -0.438 38.625 39.000 0.104 0.000 0.991 32 F HN -0.103 nan 8.300 nan 0.000 0.471 33 S N 0.121 115.964 115.700 0.237 0.000 2.370 33 S HA -0.224 4.244 4.470 -0.003 0.000 0.226 33 S C 2.326 176.972 174.600 0.076 0.000 1.033 33 S CA 0.991 59.271 58.200 0.133 0.000 1.011 33 S CB -0.837 62.426 63.200 0.105 0.000 0.852 33 S HN 0.384 nan 8.310 nan 0.000 0.457 34 A N 1.911 124.763 122.820 0.054 0.000 1.892 34 A HA -0.156 4.162 4.320 -0.003 0.000 0.218 34 A C 1.823 179.404 177.584 -0.004 0.000 1.188 34 A CA 1.424 53.468 52.037 0.012 0.000 0.631 34 A CB -0.349 18.644 19.000 -0.011 0.000 0.822 34 A HN 0.413 nan 8.150 nan 0.000 0.447 35 E N -1.114 119.077 120.200 -0.015 0.000 2.444 35 E HA 0.373 4.721 4.350 -0.003 0.000 0.191 35 E C 0.612 177.214 176.600 0.004 0.000 1.041 35 E CA 0.522 56.904 56.400 -0.030 0.000 0.883 35 E CB -0.231 29.421 29.700 -0.079 0.000 1.024 35 E HN 0.848 nan 8.360 nan 0.000 0.470 36 A N 0.525 123.366 122.820 0.035 0.000 2.687 36 A HA -0.179 4.139 4.320 -0.003 0.000 0.299 36 A C 0.258 177.887 177.584 0.074 0.000 1.497 36 A CA 0.551 52.620 52.037 0.052 0.000 0.751 36 A CB -2.198 16.820 19.000 0.030 0.000 1.048 36 A HN 0.090 nan 8.150 nan 0.000 0.464 37 V N 0.609 120.599 119.914 0.127 0.000 2.427 37 V HA 0.440 4.558 4.120 -0.003 0.000 0.286 37 V C 0.434 176.680 176.094 0.254 0.000 1.034 37 V CA -0.265 62.142 62.300 0.178 0.000 0.893 37 V CB 1.739 33.668 31.823 0.176 0.000 0.982 37 V HN 0.633 nan 8.190 nan 0.000 0.452 38 N N 3.579 122.366 118.700 0.146 0.000 2.589 38 N HA 0.645 5.383 4.740 -0.003 0.000 0.232 38 N C -0.040 175.485 175.510 0.024 0.000 1.015 38 N CA 0.369 53.465 53.050 0.078 0.000 0.931 38 N CB 1.006 39.509 38.487 0.027 0.000 1.150 38 N HN 0.920 nan 8.380 nan 0.000 0.512 39 G N 0.091 108.909 108.800 0.030 0.000 2.634 39 G HA2 0.577 4.535 3.960 -0.003 0.000 0.309 39 G HA3 0.577 4.535 3.960 -0.003 0.000 0.309 39 G C -1.881 172.877 174.900 -0.237 0.000 1.299 39 G CA -0.360 44.677 45.100 -0.105 0.000 0.798 39 G HN 0.388 nan 8.290 nan 0.000 0.490 40 V N -0.574 119.212 119.914 -0.215 0.000 3.012 40 V HA 0.827 4.945 4.120 -0.003 0.000 0.307 40 V C -2.038 174.250 176.094 0.323 0.000 1.166 40 V CA -0.860 61.413 62.300 -0.044 0.000 0.974 40 V CB 2.020 33.816 31.823 -0.044 0.000 1.040 40 V HN 0.936 nan 8.190 nan 0.000 0.428 41 F N 5.031 125.187 119.950 0.343 0.000 2.547 41 F HA 0.805 5.330 4.527 -0.003 0.000 0.316 41 F C -0.913 175.133 175.800 0.410 0.000 1.121 41 F CA -0.737 57.548 58.000 0.477 0.000 0.911 41 F CB 2.110 41.440 39.000 0.550 0.000 1.179 41 F HN 0.310 nan 8.300 nan 0.000 0.443 42 V N 7.069 126.885 119.914 -0.163 0.000 2.444 42 V HA 0.494 4.613 4.120 -0.003 0.000 0.294 42 V C -1.226 174.669 176.094 -0.332 0.000 1.022 42 V CA -0.699 61.542 62.300 -0.099 0.000 0.850 42 V CB 1.528 33.389 31.823 0.064 0.000 0.992 42 V HN 0.611 nan 8.190 nan 0.000 0.426 43 L N 6.184 127.335 121.223 -0.120 0.000 2.356 43 L HA 0.767 5.105 4.340 -0.003 0.000 0.277 43 L C -0.614 176.372 176.870 0.192 0.000 0.996 43 L CA 0.158 54.999 54.840 0.000 0.000 0.822 43 L CB 1.370 43.467 42.059 0.064 0.000 1.256 43 L HN 0.777 nan 8.230 nan 0.000 0.413 44 c N 3.620 122.369 118.600 0.249 0.000 2.507 44 c HA 0.532 5.101 4.570 -0.003 0.000 0.319 44 c C -0.183 174.082 174.090 0.291 0.000 1.208 44 c CA -1.176 55.303 56.329 0.250 0.000 1.619 44 c CB 1.603 44.237 42.510 0.207 0.000 2.230 44 c HN 0.771 nan 8.230 nan 0.000 0.492 45 K N 1.558 122.073 120.400 0.192 0.000 2.281 45 K HA 0.255 4.573 4.320 -0.003 0.000 0.272 45 K C 0.974 177.580 176.600 0.011 0.000 1.048 45 K CA -0.042 56.268 56.287 0.037 0.000 0.898 45 K CB 1.098 33.641 32.500 0.071 0.000 1.128 45 K HN 0.774 nan 8.250 nan 0.000 0.460 46 S N 2.132 117.814 115.700 -0.030 0.000 2.356 46 S HA -0.171 4.297 4.470 -0.003 0.000 0.223 46 S C 1.792 176.400 174.600 0.013 0.000 1.032 46 S CA 2.217 60.456 58.200 0.066 0.000 1.005 46 S CB -0.151 63.117 63.200 0.112 0.000 0.867 46 S HN 0.823 nan 8.310 nan 0.000 0.449 47 S N 1.382 117.060 115.700 -0.036 0.000 2.374 47 S HA -0.137 4.332 4.470 -0.003 0.000 0.227 47 S C 1.835 176.434 174.600 -0.001 0.000 1.037 47 S CA 1.793 59.983 58.200 -0.016 0.000 1.024 47 S CB -0.945 62.236 63.200 -0.030 0.000 0.861 47 S HN 0.711 nan 8.310 nan 0.000 0.456 48 S N 0.417 116.118 115.700 0.002 0.000 2.577 48 S HA 0.349 4.818 4.470 -0.003 0.000 0.219 48 S C 0.401 175.012 174.600 0.017 0.000 0.962 48 S CA -0.326 57.882 58.200 0.013 0.000 0.921 48 S CB -0.553 62.660 63.200 0.021 0.000 0.789 48 S HN 0.518 nan 8.310 nan 0.000 0.497 49 K N 1.423 121.834 120.400 0.018 0.000 3.012 49 K HA -0.164 4.154 4.320 -0.003 0.000 0.259 49 K C -0.355 176.258 176.600 0.022 0.000 0.989 49 K CA 0.889 57.183 56.287 0.013 0.000 0.728 49 K CB -2.324 30.175 32.500 -0.002 0.000 1.260 49 K HN 0.795 nan 8.250 nan 0.000 0.480 50 S N -1.274 114.452 115.700 0.043 0.000 2.548 50 S HA 0.713 5.181 4.470 -0.003 0.000 0.286 50 S C -0.078 174.571 174.600 0.081 0.000 1.098 50 S CA -1.036 57.195 58.200 0.050 0.000 0.930 50 S CB 2.331 65.556 63.200 0.042 0.000 1.070 50 S HN 0.247 nan 8.310 nan 0.000 0.480 51 c N 1.439 120.084 118.600 0.075 0.000 2.667 51 c HA 1.022 5.590 4.570 -0.003 0.000 0.323 51 c C 0.395 174.539 174.090 0.091 0.000 1.214 51 c CA -0.450 55.940 56.329 0.102 0.000 1.721 51 c CB 1.035 43.597 42.510 0.086 0.000 2.275 51 c HN 1.193 nan 8.230 nan 0.000 0.491 52 A N 0.928 123.830 122.820 0.137 0.000 2.414 52 A HA 0.893 5.212 4.320 -0.003 0.000 0.306 52 A C -0.600 177.100 177.584 0.194 0.000 1.054 52 A CA -0.248 51.836 52.037 0.077 0.000 0.724 52 A CB 1.704 20.699 19.000 -0.008 0.000 1.267 52 A HN 0.874 nan 8.150 nan 0.000 0.418 53 T N -0.059 114.552 114.554 0.096 0.000 2.883 53 T HA 0.377 4.725 4.350 -0.003 0.000 0.301 53 T C 0.555 175.340 174.700 0.142 0.000 1.158 53 T CA -0.094 62.147 62.100 0.236 0.000 1.007 53 T CB 1.097 70.061 68.868 0.158 0.000 1.186 53 T HN 0.809 nan 8.240 nan 0.000 0.499 54 N N 1.637 120.509 118.700 0.288 0.000 2.424 54 N HA 0.057 4.795 4.740 -0.003 0.000 0.178 54 N C -0.286 175.230 175.510 0.009 0.000 1.060 54 N CA 0.373 53.515 53.050 0.154 0.000 0.901 54 N CB 0.300 38.943 38.487 0.260 0.000 0.979 54 N HN 0.566 nan 8.380 nan 0.000 0.451 55 D N 0.035 120.440 120.400 0.008 0.000 2.323 55 D HA 0.253 4.891 4.640 -0.003 0.000 0.242 55 D C 0.886 177.189 176.300 0.006 0.000 1.347 55 D CA -0.466 53.519 54.000 -0.025 0.000 0.988 55 D CB 0.844 41.595 40.800 -0.080 0.000 1.314 55 D HN -0.105 nan 8.370 nan 0.000 0.564 56 L N 2.037 123.263 121.223 0.005 0.000 2.081 56 L HA -0.184 4.155 4.340 -0.003 0.000 0.212 56 L C 2.323 179.202 176.870 0.016 0.000 1.080 56 L CA 1.772 56.620 54.840 0.013 0.000 0.754 56 L CB -0.300 41.761 42.059 0.003 0.000 0.893 56 L HN 0.481 nan 8.230 nan 0.000 0.433 57 A N -0.250 122.574 122.820 0.007 0.000 1.854 57 A HA -0.211 4.107 4.320 -0.003 0.000 0.214 57 A C 2.423 180.020 177.584 0.022 0.000 1.192 57 A CA 1.494 53.535 52.037 0.008 0.000 0.611 57 A CB -0.508 18.492 19.000 -0.000 0.000 0.832 57 A HN 0.306 nan 8.150 nan 0.000 0.442 58 R N -0.423 120.094 120.500 0.029 0.000 2.148 58 R HA -0.030 4.309 4.340 -0.003 0.000 0.227 58 R C 2.151 178.510 176.300 0.099 0.000 1.103 58 R CA 1.053 57.196 56.100 0.071 0.000 0.983 58 R CB -0.317 30.006 30.300 0.039 0.000 0.874 58 R HN 0.462 nan 8.270 nan 0.000 0.451 59 A N -0.366 122.498 122.820 0.073 0.000 2.019 59 A HA -0.108 4.211 4.320 -0.003 0.000 0.219 59 A C 1.973 179.614 177.584 0.095 0.000 1.164 59 A CA 1.783 53.876 52.037 0.094 0.000 0.644 59 A CB -0.148 18.900 19.000 0.080 0.000 0.805 59 A HN 0.335 nan 8.150 nan 0.000 0.449 60 S N -0.858 114.879 115.700 0.063 0.000 2.503 60 S HA 0.107 4.575 4.470 -0.003 0.000 0.215 60 S C 0.729 175.341 174.600 0.019 0.000 1.003 60 S CA -0.122 58.103 58.200 0.041 0.000 0.910 60 S CB 0.084 63.294 63.200 0.018 0.000 0.790 60 S HN 0.529 nan 8.310 nan 0.000 0.514 61 K N 2.509 122.914 120.400 0.010 0.000 2.401 61 K HA 0.106 4.425 4.320 -0.003 0.000 0.278 61 K C -0.226 176.262 176.600 -0.187 0.000 1.018 61 K CA 0.418 56.631 56.287 -0.123 0.000 0.981 61 K CB 0.419 32.814 32.500 -0.175 0.000 0.933 61 K HN 0.351 nan 8.250 nan 0.000 0.477 62 E N 2.631 122.663 120.200 -0.280 0.000 2.227 62 E HA 0.175 4.523 4.350 -0.003 0.000 0.282 62 E C -0.919 175.438 176.600 -0.405 0.000 1.015 62 E CA -0.275 56.021 56.400 -0.173 0.000 0.823 62 E CB 0.763 30.415 29.700 -0.082 0.000 1.081 62 E HN 0.335 nan 8.360 nan 0.000 0.396 63 Y N 0.515 120.929 120.300 0.191 0.000 2.662 63 Y HA 0.323 4.871 4.550 -0.003 0.000 0.335 63 Y C 0.144 176.221 175.900 0.295 0.000 1.066 63 Y CA -1.183 57.034 58.100 0.195 0.000 1.116 63 Y CB 0.887 39.407 38.460 0.100 0.000 1.308 63 Y HN 0.314 nan 8.280 nan 0.000 0.502 64 L N 4.168 125.650 121.223 0.432 0.000 2.499 64 L HA 0.052 4.391 4.340 -0.003 0.000 0.273 64 L C -1.387 175.789 176.870 0.510 0.000 1.195 64 L CA -1.071 53.975 54.840 0.343 0.000 0.882 64 L CB 0.385 42.585 42.059 0.235 0.000 1.133 64 L HN 0.493 nan 8.230 nan 0.000 0.483 65 P HA -0.158 nan 4.420 nan 0.000 0.221 65 P C 0.881 178.223 177.300 0.070 0.000 1.150 65 P CA 1.332 64.471 63.100 0.064 0.000 0.800 65 P CB 0.244 32.036 31.700 0.153 0.000 0.787 66 A N 0.151 123.068 122.820 0.162 0.000 5.483 66 A HA -0.281 4.038 4.320 -0.003 0.000 0.309 66 A C 1.812 179.456 177.584 0.101 0.000 1.898 66 A CA 2.058 54.177 52.037 0.137 0.000 0.716 66 A CB -2.413 16.733 19.000 0.244 0.000 1.309 66 A HN 0.219 nan 8.150 nan 0.000 0.380 67 S N 0.497 116.268 115.700 0.119 0.000 2.607 67 S HA 0.101 4.570 4.470 -0.003 0.000 0.224 67 S C 1.739 176.354 174.600 0.026 0.000 0.969 67 S CA 1.603 59.839 58.200 0.061 0.000 0.927 67 S CB -0.650 62.608 63.200 0.097 0.000 0.772 67 S HN 1.476 nan 8.310 nan 0.000 0.533 68 T N -1.291 113.275 114.554 0.021 0.000 3.055 68 T HA 0.055 4.403 4.350 -0.003 0.000 0.265 68 T C 1.368 176.079 174.700 0.019 0.000 1.111 68 T CA 0.211 62.294 62.100 -0.028 0.000 1.118 68 T CB -0.535 68.207 68.868 -0.210 0.000 0.909 68 T HN 0.353 nan 8.240 nan 0.000 0.501 69 F N 2.205 122.104 119.950 -0.084 0.000 2.451 69 F HA 0.209 4.735 4.527 -0.003 0.000 0.299 69 F C 2.076 177.769 175.800 -0.178 0.000 1.101 69 F CA 0.540 58.480 58.000 -0.100 0.000 1.436 69 F CB -0.236 38.739 39.000 -0.041 0.000 1.074 69 F HN 0.043 nan 8.300 nan 0.000 0.553 70 K N 0.302 120.575 120.400 -0.211 0.000 2.211 70 K HA -0.191 4.127 4.320 -0.003 0.000 0.204 70 K C 1.959 178.367 176.600 -0.319 0.000 1.047 70 K CA 1.640 57.632 56.287 -0.491 0.000 0.935 70 K CB -0.253 31.779 32.500 -0.779 0.000 0.728 70 K HN 0.390 nan 8.250 nan 0.000 0.452 71 I N 1.395 121.849 120.570 -0.194 0.000 2.090 71 I HA -0.209 3.959 4.170 -0.003 0.000 0.236 71 I C -0.788 175.280 176.117 -0.081 0.000 1.064 71 I CA 1.123 62.396 61.300 -0.045 0.000 1.324 71 I CB -1.415 36.671 38.000 0.143 0.000 1.044 71 I HN 0.080 nan 8.210 nan 0.000 0.399 72 P HA -0.187 nan 4.420 nan 0.000 0.217 72 P C 1.163 178.283 177.300 -0.300 0.000 1.150 72 P CA 1.787 64.722 63.100 -0.275 0.000 0.832 72 P CB -0.439 30.728 31.700 -0.889 0.000 0.787 73 N N 0.053 118.401 118.700 -0.586 0.000 2.149 73 N HA -0.172 4.566 4.740 -0.003 0.000 0.188 73 N C 1.793 177.312 175.510 0.016 0.000 1.019 73 N CA 1.227 54.112 53.050 -0.275 0.000 0.857 73 N CB -0.213 38.175 38.487 -0.166 0.000 0.997 73 N HN -0.007 nan 8.380 nan 0.000 0.426 74 A N 1.048 123.915 122.820 0.079 0.000 1.898 74 A HA -0.062 4.256 4.320 -0.003 0.000 0.216 74 A C 2.112 179.738 177.584 0.071 0.000 1.181 74 A CA 0.808 52.951 52.037 0.176 0.000 0.620 74 A CB -0.500 18.633 19.000 0.221 0.000 0.819 74 A HN 0.321 nan 8.150 nan 0.000 0.442 75 I N -0.328 120.267 120.570 0.041 0.000 2.179 75 I HA -0.264 3.904 4.170 -0.003 0.000 0.242 75 I C 2.256 178.378 176.117 0.008 0.000 1.088 75 I CA 1.465 62.793 61.300 0.045 0.000 1.357 75 I CB -0.377 37.656 38.000 0.056 0.000 1.051 75 I HN 0.273 nan 8.210 nan 0.000 0.409 76 I N 0.821 121.364 120.570 -0.044 0.000 2.286 76 I HA -0.195 3.973 4.170 -0.003 0.000 0.248 76 I C 2.699 178.693 176.117 -0.205 0.000 1.115 76 I CA 1.521 62.638 61.300 -0.306 0.000 1.392 76 I CB -0.947 36.846 38.000 -0.346 0.000 1.065 76 I HN 0.260 nan 8.210 nan 0.000 0.418 77 G N 1.060 109.816 108.800 -0.073 0.000 2.469 77 G HA2 -0.229 3.730 3.960 -0.003 0.000 0.220 77 G HA3 -0.229 3.730 3.960 -0.003 0.000 0.220 77 G C 1.706 176.591 174.900 -0.025 0.000 1.136 77 G CA 0.869 45.953 45.100 -0.027 0.000 0.759 77 G HN 0.291 nan 8.290 nan 0.000 0.562 78 L N -0.599 120.610 121.223 -0.022 0.000 2.127 78 L HA 0.147 4.485 4.340 -0.003 0.000 0.203 78 L C 2.641 179.494 176.870 -0.029 0.000 1.080 78 L CA 0.912 55.744 54.840 -0.012 0.000 0.768 78 L CB -0.160 41.902 42.059 0.005 0.000 0.924 78 L HN 0.138 nan 8.230 nan 0.000 0.444 79 E N -0.194 119.967 120.200 -0.065 0.000 2.333 79 E HA -0.175 4.173 4.350 -0.003 0.000 0.198 79 E C 1.662 178.245 176.600 -0.029 0.000 1.007 79 E CA 1.441 57.814 56.400 -0.045 0.000 0.845 79 E CB 0.021 29.671 29.700 -0.082 0.000 0.766 79 E HN 0.464 nan 8.360 nan 0.000 0.507 80 T N -5.123 109.391 114.554 -0.067 0.000 3.044 80 T HA 0.402 4.750 4.350 -0.003 0.000 0.260 80 T C 1.431 176.130 174.700 -0.002 0.000 1.019 80 T CA 0.343 62.431 62.100 -0.020 0.000 0.921 80 T CB 0.658 69.500 68.868 -0.043 0.000 1.053 80 T HN 0.188 nan 8.240 nan 0.000 0.533 81 G N 0.775 109.572 108.800 -0.006 0.000 2.253 81 G HA2 -0.352 3.606 3.960 -0.003 0.000 0.251 81 G HA3 -0.352 3.606 3.960 -0.003 0.000 0.251 81 G C 0.975 175.874 174.900 -0.002 0.000 0.998 81 G CA 0.301 45.400 45.100 -0.001 0.000 0.621 81 G HN 0.499 nan 8.290 nan 0.000 0.524 82 V N 1.088 121.001 119.914 -0.001 0.000 2.252 82 V HA -0.059 4.060 4.120 -0.003 0.000 0.249 82 V C 1.805 177.908 176.094 0.016 0.000 1.056 82 V CA 2.144 64.449 62.300 0.009 0.000 1.022 82 V CB -0.288 31.542 31.823 0.011 0.000 0.641 82 V HN 0.512 nan 8.190 nan 0.000 0.445 83 I N 0.758 121.341 120.570 0.021 0.000 2.337 83 I HA 0.127 4.296 4.170 -0.003 0.000 0.291 83 I C 1.243 177.355 176.117 -0.008 0.000 1.046 83 I CA -0.150 61.167 61.300 0.029 0.000 1.324 83 I CB 1.204 39.251 38.000 0.077 0.000 1.409 83 I HN 0.035 nan 8.210 nan 0.000 0.494 84 K N 6.400 126.776 120.400 -0.040 0.000 2.002 84 K HA -0.123 4.196 4.320 -0.003 0.000 0.209 84 K C 0.209 176.790 176.600 -0.031 0.000 1.048 84 K CA 1.844 58.109 56.287 -0.037 0.000 0.930 84 K CB 0.101 32.571 32.500 -0.050 0.000 0.714 84 K HN 0.896 nan 8.250 nan 0.000 0.438 85 N N -2.416 116.258 118.700 -0.044 0.000 3.449 85 N HA 0.007 4.746 4.740 -0.003 0.000 0.312 85 N C -0.179 175.286 175.510 -0.075 0.000 1.582 85 N CA -0.260 52.759 53.050 -0.052 0.000 0.850 85 N CB 0.102 38.559 38.487 -0.049 0.000 1.822 85 N HN 0.012 nan 8.380 nan 0.000 0.577 86 E N -0.713 119.394 120.200 -0.155 0.000 2.427 86 E HA -0.123 4.225 4.350 -0.003 0.000 0.196 86 E C -0.123 176.370 176.600 -0.179 0.000 1.028 86 E CA 1.022 57.312 56.400 -0.184 0.000 0.864 86 E CB -0.394 29.141 29.700 -0.274 0.000 0.813 86 E HN 0.731 nan 8.360 nan 0.000 0.514 87 H N 0.330 119.389 119.070 -0.017 0.000 2.520 87 H HA 0.188 4.742 4.556 -0.003 0.000 0.284 87 H C 0.188 175.467 175.328 -0.081 0.000 1.037 87 H CA -0.434 55.596 56.048 -0.030 0.000 1.168 87 H CB 0.501 30.249 29.762 -0.023 0.000 1.497 87 H HN 0.127 nan 8.280 nan 0.000 0.547 88 Q N 1.708 121.472 119.800 -0.060 0.000 2.314 88 Q HA 0.217 4.555 4.340 -0.003 0.000 0.258 88 Q C -0.814 174.964 176.000 -0.371 0.000 0.954 88 Q CA -0.364 55.290 55.803 -0.249 0.000 0.890 88 Q CB 0.967 29.466 28.738 -0.398 0.000 1.210 88 Q HN 0.133 nan 8.270 nan 0.000 0.410 89 V N 5.159 124.866 119.914 -0.344 0.000 2.398 89 V HA 0.294 4.413 4.120 -0.003 0.000 0.286 89 V C -0.756 175.128 176.094 -0.349 0.000 1.026 89 V CA -0.514 61.642 62.300 -0.240 0.000 0.868 89 V CB 0.928 32.712 31.823 -0.066 0.000 0.982 89 V HN 0.619 nan 8.190 nan 0.000 0.443 90 F N 4.501 124.454 119.950 0.005 0.000 2.368 90 F HA 0.406 4.932 4.527 -0.003 0.000 0.362 90 F C 0.936 176.766 175.800 0.050 0.000 1.137 90 F CA -0.703 57.296 58.000 -0.002 0.000 1.161 90 F CB 0.584 39.554 39.000 -0.050 0.000 1.265 90 F HN 0.261 nan 8.300 nan 0.000 0.530 91 K N 2.676 123.179 120.400 0.171 0.000 2.368 91 K HA -0.018 4.300 4.320 -0.003 0.000 0.282 91 K C -0.410 176.335 176.600 0.242 0.000 1.035 91 K CA -0.352 56.035 56.287 0.168 0.000 0.973 91 K CB 0.905 33.457 32.500 0.088 0.000 0.957 91 K HN 0.628 nan 8.250 nan 0.000 0.474 92 W N 4.856 126.199 121.300 0.071 0.000 2.218 92 W HA 0.021 4.680 4.660 -0.002 0.000 0.326 92 W C 0.750 177.301 176.519 0.053 0.000 1.276 92 W CA -0.562 56.825 57.345 0.069 0.000 1.210 92 W CB 0.586 30.093 29.460 0.078 0.000 1.143 92 W HN 0.663 nan 8.180 nan 0.000 0.563 93 D N 2.414 122.625 120.400 -0.315 0.000 2.339 93 D HA 0.100 4.738 4.640 -0.003 0.000 0.217 93 D C 1.572 177.419 176.300 -0.755 0.000 1.050 93 D CA 0.581 54.343 54.000 -0.396 0.000 0.856 93 D CB -0.262 40.431 40.800 -0.179 0.000 0.922 93 D HN 0.789 nan 8.370 nan 0.000 0.518 94 G N 0.348 108.083 108.800 -1.775 0.000 2.179 94 G HA2 -0.298 3.661 3.960 -0.003 0.000 0.260 94 G HA3 -0.298 3.661 3.960 -0.003 0.000 0.260 94 G C 0.151 174.524 174.900 -0.878 0.000 0.977 94 G CA 0.215 44.241 45.100 -1.790 0.000 0.641 94 G HN 0.459 nan 8.290 nan 0.000 0.533 95 K N 1.174 121.275 120.400 -0.498 0.000 2.143 95 K HA 0.465 4.783 4.320 -0.003 0.000 0.272 95 K C -2.466 174.310 176.600 0.293 0.000 1.001 95 K CA -1.965 54.300 56.287 -0.037 0.000 0.915 95 K CB 1.235 33.721 32.500 -0.022 0.000 1.047 95 K HN -0.023 nan 8.250 nan 0.000 0.458 96 P HA -0.011 nan 4.420 nan 0.000 0.264 96 P C -0.669 176.801 177.300 0.284 0.000 1.183 96 P CA 0.429 63.706 63.100 0.294 0.000 0.763 96 P CB 0.579 32.382 31.700 0.172 0.000 0.807 97 R N 1.664 122.331 120.500 0.279 0.000 2.902 97 R HA 0.611 4.950 4.340 -0.003 0.000 0.258 97 R C 1.282 177.693 176.300 0.186 0.000 1.071 97 R CA -0.842 55.431 56.100 0.288 0.000 1.024 97 R CB 1.027 31.564 30.300 0.395 0.000 1.184 97 R HN 0.346 nan 8.270 nan 0.000 0.492 98 A N 1.084 124.050 122.820 0.244 0.000 2.019 98 A HA -0.033 4.286 4.320 -0.003 0.000 0.219 98 A C 0.706 178.146 177.584 -0.239 0.000 1.164 98 A CA 1.375 53.452 52.037 0.067 0.000 0.644 98 A CB -0.041 19.085 19.000 0.211 0.000 0.805 98 A HN 0.456 nan 8.150 nan 0.000 0.449 99 M N -1.803 117.472 119.600 -0.543 0.000 2.395 99 M HA 0.229 4.708 4.480 -0.003 0.000 0.307 99 M C 0.668 176.692 176.300 -0.459 0.000 1.091 99 M CA -0.445 54.410 55.300 -0.743 0.000 0.919 99 M CB 2.311 34.008 32.600 -1.505 0.000 1.662 99 M HN 0.275 nan 8.290 nan 0.000 0.440 100 K N 2.081 122.297 120.400 -0.307 0.000 2.074 100 K HA -0.193 4.125 4.320 -0.003 0.000 0.209 100 K C 1.327 177.795 176.600 -0.221 0.000 1.048 100 K CA 2.196 58.360 56.287 -0.206 0.000 0.926 100 K CB 0.157 32.567 32.500 -0.149 0.000 0.713 100 K HN 0.683 nan 8.250 nan 0.000 0.444 101 Q N -0.795 118.848 119.800 -0.262 0.000 2.217 101 Q HA -0.194 4.144 4.340 -0.003 0.000 0.209 101 Q C 1.325 177.321 176.000 -0.006 0.000 0.988 101 Q CA 1.503 57.215 55.803 -0.153 0.000 0.878 101 Q CB -0.186 28.457 28.738 -0.159 0.000 0.909 101 Q HN 0.525 nan 8.270 nan 0.000 0.424 102 W N 0.895 122.112 121.300 -0.138 0.000 3.256 102 W HA 0.108 4.766 4.660 -0.003 0.000 0.269 102 W C 0.208 176.507 176.519 -0.366 0.000 1.310 102 W CA -0.087 57.163 57.345 -0.159 0.000 1.673 102 W CB -0.035 29.382 29.460 -0.072 0.000 1.115 102 W HN 0.134 nan 8.180 nan 0.000 0.686 103 E N 1.561 121.520 120.200 -0.401 0.000 2.392 103 E HA 0.129 4.478 4.350 -0.003 0.000 0.307 103 E C 0.584 176.269 176.600 -1.526 0.000 1.505 103 E CA -0.012 55.602 56.400 -1.310 0.000 1.716 103 E CB -0.215 28.847 29.700 -1.063 0.000 1.450 103 E HN 0.175 nan 8.360 nan 0.000 0.484 104 R N -0.762 119.278 120.500 -0.766 0.000 2.728 104 R HA 0.278 4.616 4.340 -0.003 0.000 0.274 104 R C -1.572 174.783 176.300 0.091 0.000 1.030 104 R CA -0.995 54.987 56.100 -0.197 0.000 0.876 104 R CB 0.806 31.035 30.300 -0.119 0.000 1.259 104 R HN -0.155 nan 8.270 nan 0.000 0.468 105 D N 1.670 122.177 120.400 0.179 0.000 2.390 105 D HA 0.296 4.934 4.640 -0.003 0.000 0.249 105 D C -0.220 176.169 176.300 0.148 0.000 1.144 105 D CA 0.246 54.357 54.000 0.185 0.000 0.880 105 D CB 1.137 42.031 40.800 0.157 0.000 1.182 105 D HN 0.265 nan 8.370 nan 0.000 0.451 106 L N 1.268 122.608 121.223 0.196 0.000 2.354 106 L HA 0.339 4.677 4.340 -0.003 0.000 0.269 106 L C 1.088 178.135 176.870 0.295 0.000 1.005 106 L CA -0.826 54.137 54.840 0.204 0.000 0.819 106 L CB 2.058 44.215 42.059 0.164 0.000 1.311 106 L HN 0.369 nan 8.230 nan 0.000 0.423 107 T N -1.643 113.048 114.554 0.229 0.000 2.771 107 T HA 0.221 4.569 4.350 -0.003 0.000 0.290 107 T C 0.901 175.814 174.700 0.355 0.000 1.005 107 T CA -0.549 61.699 62.100 0.245 0.000 0.944 107 T CB 0.848 69.812 68.868 0.159 0.000 1.147 107 T HN 0.422 nan 8.240 nan 0.000 0.534 108 L N 0.342 121.772 121.223 0.344 0.000 1.994 108 L HA 0.072 4.410 4.340 -0.003 0.000 0.208 108 L C 3.018 180.012 176.870 0.208 0.000 1.071 108 L CA 1.754 56.785 54.840 0.318 0.000 0.745 108 L CB -0.872 41.336 42.059 0.248 0.000 0.892 108 L HN 0.771 nan 8.230 nan 0.000 0.431 109 R N -0.794 119.807 120.500 0.168 0.000 2.091 109 R HA -0.160 4.179 4.340 -0.003 0.000 0.238 109 R C 2.130 178.510 176.300 0.132 0.000 1.136 109 R CA 1.439 57.621 56.100 0.137 0.000 0.959 109 R CB -0.813 29.553 30.300 0.110 0.000 0.856 109 R HN 0.578 nan 8.270 nan 0.000 0.437 110 G N 0.131 109.012 108.800 0.136 0.000 2.514 110 G HA2 -0.336 3.622 3.960 -0.003 0.000 0.217 110 G HA3 -0.336 3.622 3.960 -0.003 0.000 0.217 110 G C 1.517 176.491 174.900 0.123 0.000 1.198 110 G CA 1.062 46.236 45.100 0.124 0.000 0.780 110 G HN 0.498 nan 8.290 nan 0.000 0.565 111 A N 0.427 123.316 122.820 0.115 0.000 1.940 111 A HA 0.009 4.327 4.320 -0.003 0.000 0.219 111 A C 2.438 180.147 177.584 0.209 0.000 1.176 111 A CA 1.495 53.581 52.037 0.081 0.000 0.631 111 A CB -0.340 18.564 19.000 -0.160 0.000 0.814 111 A HN 0.425 nan 8.150 nan 0.000 0.446 112 I N -0.917 119.785 120.570 0.221 0.000 2.286 112 I HA -0.211 3.957 4.170 -0.003 0.000 0.245 112 I C 2.683 178.854 176.117 0.090 0.000 1.104 112 I CA 0.939 62.312 61.300 0.122 0.000 1.397 112 I CB -0.287 37.786 38.000 0.122 0.000 1.072 112 I HN 0.307 nan 8.210 nan 0.000 0.417 113 Q N 0.369 120.235 119.800 0.111 0.000 2.079 113 Q HA -0.119 4.220 4.340 -0.003 0.000 0.200 113 Q C 2.299 178.374 176.000 0.126 0.000 0.974 113 Q CA 1.801 57.668 55.803 0.106 0.000 0.840 113 Q CB -0.444 28.350 28.738 0.093 0.000 0.898 113 Q HN 0.576 nan 8.270 nan 0.000 0.430 114 V N -2.804 117.204 119.914 0.156 0.000 3.623 114 V HA 0.189 4.308 4.120 -0.003 0.000 0.271 114 V C 0.757 177.063 176.094 0.354 0.000 1.248 114 V CA 0.473 62.915 62.300 0.238 0.000 1.156 114 V CB -0.013 31.977 31.823 0.278 0.000 0.870 114 V HN 0.228 nan 8.190 nan 0.000 0.453 115 S N 0.692 116.508 115.700 0.193 0.000 3.667 115 S HA -0.168 4.300 4.470 -0.003 0.000 0.405 115 S C 0.459 175.029 174.600 -0.050 0.000 0.913 115 S CA 0.374 58.640 58.200 0.112 0.000 1.288 115 S CB -1.484 61.832 63.200 0.192 0.000 0.905 115 S HN 2.009 nan 8.310 nan 0.000 0.550 116 A N 2.838 125.469 122.820 -0.315 0.000 2.671 116 A HA 0.540 4.858 4.320 -0.003 0.000 0.306 116 A C 1.362 178.483 177.584 -0.772 0.000 1.473 116 A CA 0.018 51.421 52.037 -1.057 0.000 1.155 116 A CB 0.258 18.886 19.000 -0.621 0.000 1.123 116 A HN 0.777 nan 8.150 nan 0.000 0.545 117 V N 4.194 123.469 119.914 -1.065 0.000 2.231 117 V HA -0.199 3.919 4.120 -0.003 0.000 0.248 117 V C -0.167 175.743 176.094 -0.306 0.000 1.054 117 V CA 2.765 64.775 62.300 -0.484 0.000 1.015 117 V CB -1.320 30.308 31.823 -0.326 0.000 0.638 117 V HN 0.658 nan 8.190 nan 0.000 0.444 118 P HA -0.111 nan 4.420 nan 0.000 0.218 118 P C 1.829 179.044 177.300 -0.142 0.000 1.148 118 P CA 1.217 64.225 63.100 -0.154 0.000 0.822 118 P CB -0.108 31.547 31.700 -0.075 0.000 0.784 119 V N -1.597 118.182 119.914 -0.226 0.000 2.295 119 V HA -0.217 3.901 4.120 -0.003 0.000 0.246 119 V C 2.057 177.922 176.094 -0.381 0.000 1.049 119 V CA 1.779 63.887 62.300 -0.321 0.000 1.024 119 V CB -1.331 30.178 31.823 -0.524 0.000 0.648 119 V HN 0.013 nan 8.190 nan 0.000 0.447 120 F N -0.048 119.738 119.950 -0.273 0.000 2.456 120 F HA -0.067 4.459 4.527 -0.002 0.000 0.298 120 F C 2.556 178.292 175.800 -0.107 0.000 1.104 120 F CA 1.039 58.928 58.000 -0.185 0.000 1.435 120 F CB -0.286 38.617 39.000 -0.162 0.000 1.078 120 F HN 0.143 nan 8.300 nan 0.000 0.546 121 Q N -0.371 119.446 119.800 0.028 0.000 2.119 121 Q HA -0.242 4.097 4.340 -0.003 0.000 0.201 121 Q C 2.114 178.114 176.000 0.000 0.000 0.972 121 Q CA 1.358 57.158 55.803 -0.003 0.000 0.847 121 Q CB -0.249 28.468 28.738 -0.035 0.000 0.903 121 Q HN 0.293 nan 8.270 nan 0.000 0.433 122 Q N 1.203 120.989 119.800 -0.024 0.000 2.079 122 Q HA -0.114 4.224 4.340 -0.003 0.000 0.200 122 Q C 1.762 177.761 176.000 -0.003 0.000 0.974 122 Q CA 1.391 57.188 55.803 -0.010 0.000 0.840 122 Q CB -0.255 28.475 28.738 -0.013 0.000 0.898 122 Q HN 0.387 nan 8.270 nan 0.000 0.430 123 I N 0.281 120.825 120.570 -0.043 0.000 2.151 123 I HA -0.343 3.825 4.170 -0.003 0.000 0.243 123 I C 2.217 178.360 176.117 0.043 0.000 1.080 123 I CA 1.293 62.577 61.300 -0.027 0.000 1.339 123 I CB -0.555 37.364 38.000 -0.135 0.000 1.039 123 I HN 0.309 nan 8.210 nan 0.000 0.409 124 A N 0.382 123.253 122.820 0.085 0.000 1.908 124 A HA -0.245 4.074 4.320 -0.003 0.000 0.218 124 A C 2.402 180.055 177.584 0.116 0.000 1.181 124 A CA 1.692 53.815 52.037 0.144 0.000 0.627 124 A CB -0.641 18.460 19.000 0.168 0.000 0.818 124 A HN 0.304 nan 8.150 nan 0.000 0.445 125 R N -0.421 120.125 120.500 0.077 0.000 2.083 125 R HA -0.159 4.180 4.340 -0.003 0.000 0.237 125 R C 2.140 178.474 176.300 0.057 0.000 1.137 125 R CA 1.821 57.960 56.100 0.065 0.000 0.951 125 R CB -0.264 30.062 30.300 0.044 0.000 0.851 125 R HN 0.700 nan 8.270 nan 0.000 0.434 126 E N -0.358 119.870 120.200 0.047 0.000 2.152 126 E HA -0.128 4.220 4.350 -0.003 0.000 0.192 126 E C 1.996 178.620 176.600 0.040 0.000 0.983 126 E CA 1.012 57.435 56.400 0.038 0.000 0.818 126 E CB 0.123 29.841 29.700 0.031 0.000 0.758 126 E HN 0.141 nan 8.360 nan 0.000 0.467 127 V N 0.537 120.480 119.914 0.049 0.000 2.295 127 V HA -0.109 4.009 4.120 -0.003 0.000 0.246 127 V C 1.166 177.295 176.094 0.058 0.000 1.049 127 V CA 1.491 63.819 62.300 0.047 0.000 1.024 127 V CB -0.882 30.973 31.823 0.053 0.000 0.648 127 V HN 0.522 nan 8.190 nan 0.000 0.447 128 G N -0.847 107.997 108.800 0.072 0.000 2.663 128 G HA2 -0.182 3.776 3.960 -0.003 0.000 0.686 128 G HA3 -0.182 3.776 3.960 -0.003 0.000 0.686 128 G C 0.191 175.130 174.900 0.065 0.000 1.246 128 G CA 0.163 45.301 45.100 0.064 0.000 0.795 128 G HN 0.282 nan 8.290 nan 0.000 0.627 129 E N -0.780 119.449 120.200 0.048 0.000 2.058 129 E HA -0.124 4.224 4.350 -0.003 0.000 0.194 129 E C 2.586 179.186 176.600 0.001 0.000 0.997 129 E CA 2.211 58.623 56.400 0.020 0.000 0.801 129 E CB -0.082 29.625 29.700 0.011 0.000 0.746 129 E HN 0.519 nan 8.360 nan 0.000 0.450 130 V N 0.459 120.379 119.914 0.011 0.000 2.407 130 V HA -0.134 3.985 4.120 -0.003 0.000 0.245 130 V C 2.384 178.489 176.094 0.019 0.000 1.041 130 V CA 1.582 63.883 62.300 0.002 0.000 1.040 130 V CB -0.472 31.352 31.823 0.002 0.000 0.671 130 V HN 0.198 nan 8.190 nan 0.000 0.455 131 R N -0.663 119.869 120.500 0.054 0.000 2.092 131 R HA -0.113 4.225 4.340 -0.003 0.000 0.231 131 R C 2.278 178.676 176.300 0.163 0.000 1.119 131 R CA 1.681 57.853 56.100 0.121 0.000 0.970 131 R CB -0.353 30.025 30.300 0.130 0.000 0.864 131 R HN 0.388 nan 8.270 nan 0.000 0.440 132 M N 0.840 120.498 119.600 0.095 0.000 2.159 132 M HA -0.184 4.295 4.480 -0.003 0.000 0.263 132 M C 2.072 178.395 176.300 0.037 0.000 1.063 132 M CA 1.726 57.079 55.300 0.088 0.000 1.110 132 M CB -0.127 32.536 32.600 0.105 0.000 1.374 132 M HN -0.055 nan 8.290 nan 0.000 0.411 133 Q N 0.150 119.943 119.800 -0.012 0.000 2.016 133 Q HA -0.177 4.162 4.340 -0.003 0.000 0.200 133 Q C 2.125 178.094 176.000 -0.051 0.000 0.978 133 Q CA 2.144 57.918 55.803 -0.050 0.000 0.833 133 Q CB -0.343 28.357 28.738 -0.063 0.000 0.895 133 Q HN 0.566 nan 8.270 nan 0.000 0.427 134 K N -1.109 119.256 120.400 -0.059 0.000 2.074 134 K HA -0.218 4.100 4.320 -0.003 0.000 0.209 134 K C 1.804 178.248 176.600 -0.261 0.000 1.048 134 K CA 1.630 57.827 56.287 -0.149 0.000 0.926 134 K CB -0.206 32.188 32.500 -0.177 0.000 0.713 134 K HN 0.315 nan 8.250 nan 0.000 0.444 135 Y N 0.708 120.852 120.300 -0.259 0.000 2.243 135 Y HA -0.078 4.470 4.550 -0.003 0.000 0.293 135 Y C 2.006 177.525 175.900 -0.633 0.000 1.124 135 Y CA 0.968 58.745 58.100 -0.539 0.000 1.159 135 Y CB -0.003 38.097 38.460 -0.600 0.000 1.008 135 Y HN -0.024 nan 8.280 nan 0.000 0.527 136 L N -0.116 121.016 121.223 -0.151 0.000 2.191 136 L HA -0.232 4.106 4.340 -0.003 0.000 0.212 136 L C 2.425 179.329 176.870 0.057 0.000 1.103 136 L CA 1.330 56.177 54.840 0.011 0.000 0.769 136 L CB -0.479 41.647 42.059 0.110 0.000 0.908 136 L HN 0.170 nan 8.230 nan 0.000 0.438 137 K N 0.736 121.121 120.400 -0.027 0.000 2.002 137 K HA -0.179 4.139 4.320 -0.003 0.000 0.209 137 K C 2.146 178.752 176.600 0.009 0.000 1.048 137 K CA 1.394 57.673 56.287 -0.013 0.000 0.930 137 K CB 0.077 32.542 32.500 -0.058 0.000 0.714 137 K HN 0.198 nan 8.250 nan 0.000 0.438 138 K N -0.356 120.005 120.400 -0.065 0.000 2.211 138 K HA -0.094 4.224 4.320 -0.003 0.000 0.203 138 K C 1.834 178.588 176.600 0.258 0.000 1.050 138 K CA 0.858 57.149 56.287 0.007 0.000 0.945 138 K CB -0.033 32.394 32.500 -0.121 0.000 0.732 138 K HN 0.136 nan 8.250 nan 0.000 0.451 139 F N 1.038 121.074 119.950 0.144 0.000 2.710 139 F HA 0.091 4.616 4.527 -0.003 0.000 0.298 139 F C 1.062 177.009 175.800 0.245 0.000 1.137 139 F CA -0.248 57.897 58.000 0.243 0.000 1.444 139 F CB -0.568 38.631 39.000 0.332 0.000 1.111 139 F HN -0.177 nan 8.300 nan 0.000 0.580 140 S N -0.435 115.462 115.700 0.329 0.000 3.682 140 S HA -0.291 4.178 4.470 -0.003 0.000 0.354 140 S C -0.149 174.575 174.600 0.207 0.000 1.034 140 S CA 0.031 58.356 58.200 0.209 0.000 1.084 140 S CB -2.240 61.053 63.200 0.155 0.000 0.903 140 S HN 0.439 nan 8.310 nan 0.000 0.470 141 Y N 1.992 122.347 120.300 0.091 0.000 2.600 141 Y HA 0.453 5.001 4.550 -0.002 0.000 0.351 141 Y C 1.112 177.014 175.900 0.003 0.000 1.042 141 Y CA 1.219 59.308 58.100 -0.019 0.000 1.333 141 Y CB -0.104 38.319 38.460 -0.061 0.000 1.172 141 Y HN 0.635 nan 8.280 nan 0.000 0.517 142 G N 4.676 113.335 108.800 -0.234 0.000 2.552 142 G HA2 -0.409 3.549 3.960 -0.003 0.000 0.265 142 G HA3 -0.409 3.549 3.960 -0.003 0.000 0.265 142 G C 0.702 175.581 174.900 -0.035 0.000 1.234 142 G CA 0.288 45.291 45.100 -0.161 0.000 0.944 142 G HN 0.877 nan 8.290 nan 0.000 0.568 143 N N 1.052 119.744 118.700 -0.014 0.000 2.398 143 N HA 0.006 4.744 4.740 -0.003 0.000 0.188 143 N C 0.715 176.229 175.510 0.008 0.000 1.122 143 N CA 1.295 54.344 53.050 -0.003 0.000 0.866 143 N CB -0.077 38.406 38.487 -0.007 0.000 0.970 143 N HN 1.086 nan 8.380 nan 0.000 0.462 144 Q N -0.012 119.807 119.800 0.032 0.000 2.417 144 Q HA -0.179 4.160 4.340 -0.003 0.000 0.362 144 Q C -1.289 174.696 176.000 -0.024 0.000 1.384 144 Q CA 0.608 56.427 55.803 0.026 0.000 1.017 144 Q CB -1.576 27.177 28.738 0.025 0.000 1.157 144 Q HN 0.619 nan 8.270 nan 0.000 0.313 145 N N 1.532 120.199 118.700 -0.055 0.000 2.446 145 N HA 0.515 5.254 4.740 -0.003 0.000 0.272 145 N C -0.763 174.618 175.510 -0.215 0.000 1.127 145 N CA -0.472 52.517 53.050 -0.101 0.000 0.896 145 N CB 1.265 39.724 38.487 -0.047 0.000 1.658 145 N HN 0.398 nan 8.380 nan 0.000 0.483 146 I N -0.134 120.257 120.570 -0.299 0.000 3.176 146 I HA 0.378 4.547 4.170 -0.003 0.000 0.339 146 I C -0.427 175.597 176.117 -0.154 0.000 1.505 146 I CA -0.476 60.479 61.300 -0.576 0.000 0.969 146 I CB 0.631 38.006 38.000 -1.043 0.000 1.636 146 I HN 0.048 nan 8.210 nan 0.000 0.523 147 S N 1.235 116.924 115.700 -0.019 0.000 2.603 147 S HA 0.654 5.122 4.470 -0.003 0.000 0.268 147 S C 1.293 175.947 174.600 0.089 0.000 1.317 147 S CA 0.466 58.685 58.200 0.031 0.000 1.012 147 S CB 1.382 64.591 63.200 0.016 0.000 0.926 147 S HN 0.904 nan 8.310 nan 0.000 0.539 148 G N 0.208 109.047 108.800 0.065 0.000 2.317 148 G HA2 0.148 4.107 3.960 -0.003 0.000 0.227 148 G HA3 0.148 4.107 3.960 -0.003 0.000 0.227 148 G C 0.397 175.338 174.900 0.069 0.000 1.042 148 G CA -0.146 44.991 45.100 0.062 0.000 0.623 148 G HN 1.740 nan 8.290 nan 0.000 0.509 149 G N -1.487 107.380 108.800 0.111 0.000 2.350 149 G HA2 0.473 4.431 3.960 -0.003 0.000 0.304 149 G HA3 0.473 4.431 3.960 -0.003 0.000 0.304 149 G C -0.181 174.849 174.900 0.217 0.000 1.421 149 G CA 0.077 45.245 45.100 0.113 0.000 0.934 149 G HN 1.126 nan 8.290 nan 0.000 0.632 150 I N 0.710 121.393 120.570 0.190 0.000 3.680 150 I HA 0.236 4.405 4.170 -0.003 0.000 0.306 150 I C 0.725 176.949 176.117 0.179 0.000 1.260 150 I CA 0.460 61.946 61.300 0.310 0.000 1.201 150 I CB -0.070 38.051 38.000 0.201 0.000 1.009 150 I HN 0.472 nan 8.210 nan 0.000 0.467 151 D N -1.538 118.862 120.400 0.001 0.000 2.712 151 D HA 0.092 4.730 4.640 -0.003 0.000 0.300 151 D C 0.902 177.065 176.300 -0.228 0.000 1.521 151 D CA -0.008 53.897 54.000 -0.158 0.000 0.790 151 D CB -0.074 40.692 40.800 -0.057 0.000 1.155 151 D HN 0.211 nan 8.370 nan 0.000 0.456 152 K N -0.418 119.823 120.400 -0.265 0.000 2.504 152 K HA 0.144 4.462 4.320 -0.003 0.000 0.203 152 K C 1.537 177.999 176.600 -0.230 0.000 1.350 152 K CA 0.036 56.216 56.287 -0.179 0.000 0.953 152 K CB 0.318 32.798 32.500 -0.032 0.000 1.243 152 K HN 0.006 nan 8.250 nan 0.000 0.534 153 F N 0.793 120.671 119.950 -0.120 0.000 2.126 153 F HA -0.084 4.441 4.527 -0.003 0.000 0.299 153 F C 2.039 177.722 175.800 -0.196 0.000 1.096 153 F CA 1.095 59.006 58.000 -0.149 0.000 1.255 153 F CB -1.022 37.880 39.000 -0.163 0.000 0.997 153 F HN -0.126 nan 8.300 nan 0.000 0.479 154 A N 0.755 123.238 122.820 -0.561 0.000 1.898 154 A HA -0.025 4.294 4.320 -0.003 0.000 0.216 154 A C 2.181 179.670 177.584 -0.158 0.000 1.181 154 A CA 1.702 53.500 52.037 -0.398 0.000 0.620 154 A CB -1.105 17.472 19.000 -0.705 0.000 0.819 154 A HN 0.453 nan 8.150 nan 0.000 0.442 155 L N -0.660 120.454 121.223 -0.182 0.000 2.162 155 L HA 0.044 4.383 4.340 -0.003 0.000 0.205 155 L C 0.916 177.759 176.870 -0.045 0.000 1.086 155 L CA 1.912 56.701 54.840 -0.085 0.000 0.778 155 L CB 0.018 42.020 42.059 -0.096 0.000 0.928 155 L HN 0.689 nan 8.230 nan 0.000 0.446 156 E N -3.253 116.919 120.200 -0.047 0.000 3.923 156 E HA 0.287 4.636 4.350 -0.003 0.000 0.169 156 E C 0.222 176.824 176.600 0.004 0.000 1.035 156 E CA 0.295 56.686 56.400 -0.015 0.000 1.513 156 E CB -0.574 29.111 29.700 -0.024 0.000 1.154 156 E HN 0.113 nan 8.360 nan 0.000 0.396 157 G N 0.721 109.535 108.800 0.023 0.000 3.110 157 G HA2 0.174 4.133 3.960 -0.003 0.000 0.207 157 G HA3 0.174 4.133 3.960 -0.003 0.000 0.207 157 G C 0.517 175.454 174.900 0.062 0.000 1.841 157 G CA -0.004 45.131 45.100 0.058 0.000 0.751 157 G HN 0.042 nan 8.290 nan 0.000 0.771 158 Q N -0.799 119.050 119.800 0.080 0.000 2.028 158 Q HA 0.271 4.609 4.340 -0.003 0.000 0.207 158 Q C -0.682 175.346 176.000 0.047 0.000 0.776 158 Q CA -0.290 55.543 55.803 0.050 0.000 1.015 158 Q CB 1.321 30.076 28.738 0.028 0.000 1.215 158 Q HN 0.280 nan 8.270 nan 0.000 0.445 159 L N 2.172 123.443 121.223 0.079 0.000 2.312 159 L HA 0.448 4.786 4.340 -0.003 0.000 0.281 159 L C -0.695 176.230 176.870 0.090 0.000 1.070 159 L CA 0.275 55.164 54.840 0.081 0.000 0.805 159 L CB 0.511 42.647 42.059 0.129 0.000 1.174 159 L HN -0.090 nan 8.230 nan 0.000 0.434 160 R N 5.935 126.474 120.500 0.066 0.000 2.698 160 R HA 0.637 4.975 4.340 -0.003 0.000 0.275 160 R C -1.472 174.843 176.300 0.025 0.000 1.001 160 R CA -0.750 55.394 56.100 0.073 0.000 0.896 160 R CB 2.133 32.454 30.300 0.036 0.000 1.218 160 R HN 0.776 nan 8.270 nan 0.000 0.462 161 I N 0.277 120.892 120.570 0.075 0.000 2.827 161 I HA 0.320 4.488 4.170 -0.003 0.000 0.298 161 I C -0.522 175.729 176.117 0.222 0.000 1.235 161 I CA -0.396 60.901 61.300 -0.006 0.000 1.021 161 I CB 2.488 40.307 38.000 -0.302 0.000 1.259 161 I HN 0.845 nan 8.210 nan 0.000 0.427 162 S N 4.736 120.533 115.700 0.161 0.000 2.690 162 S HA 0.641 5.110 4.470 -0.003 0.000 0.291 162 S C 0.975 175.785 174.600 0.351 0.000 1.138 162 S CA -0.026 58.342 58.200 0.280 0.000 1.013 162 S CB 1.765 65.044 63.200 0.132 0.000 1.053 162 S HN 0.851 nan 8.310 nan 0.000 0.539 163 A N 1.181 124.241 122.820 0.400 0.000 1.917 163 A HA -0.033 4.286 4.320 -0.003 0.000 0.219 163 A C 2.087 179.797 177.584 0.209 0.000 1.182 163 A CA 1.892 54.151 52.037 0.369 0.000 0.633 163 A CB -1.394 17.773 19.000 0.279 0.000 0.819 163 A HN 0.813 nan 8.150 nan 0.000 0.448 164 V N 0.370 120.370 119.914 0.144 0.000 2.343 164 V HA -0.289 3.829 4.120 -0.003 0.000 0.247 164 V C 2.323 178.450 176.094 0.055 0.000 1.051 164 V CA 2.297 64.647 62.300 0.084 0.000 1.036 164 V CB -1.035 30.823 31.823 0.060 0.000 0.654 164 V HN 0.791 nan 8.190 nan 0.000 0.451 165 N N -0.826 117.903 118.700 0.048 0.000 2.244 165 N HA -0.195 4.543 4.740 -0.003 0.000 0.183 165 N C 1.978 177.494 175.510 0.009 0.000 1.016 165 N CA 0.803 53.855 53.050 0.003 0.000 0.866 165 N CB 0.044 38.500 38.487 -0.052 0.000 0.980 165 N HN 0.480 nan 8.380 nan 0.000 0.430 166 Q N 0.203 120.016 119.800 0.022 0.000 2.079 166 Q HA -0.116 4.222 4.340 -0.003 0.000 0.200 166 Q C 2.393 178.452 176.000 0.098 0.000 0.974 166 Q CA 1.582 57.411 55.803 0.043 0.000 0.840 166 Q CB -0.229 28.517 28.738 0.012 0.000 0.898 166 Q HN 0.504 nan 8.270 nan 0.000 0.430 167 V N -1.532 118.416 119.914 0.058 0.000 2.515 167 V HA -0.165 3.954 4.120 -0.003 0.000 0.250 167 V C 1.780 177.780 176.094 -0.156 0.000 1.058 167 V CA 1.536 63.831 62.300 -0.009 0.000 1.064 167 V CB -0.549 31.293 31.823 0.031 0.000 0.675 167 V HN 0.189 nan 8.190 nan 0.000 0.461 168 E N -0.006 120.146 120.200 -0.079 0.000 2.072 168 E HA -0.112 4.237 4.350 -0.003 0.000 0.191 168 E C 1.939 178.488 176.600 -0.085 0.000 0.985 168 E CA 1.510 57.843 56.400 -0.112 0.000 0.801 168 E CB -0.291 29.387 29.700 -0.038 0.000 0.750 168 E HN 0.694 nan 8.360 nan 0.000 0.452 169 F N 1.835 121.712 119.950 -0.121 0.000 2.069 169 F HA -0.188 4.337 4.527 -0.003 0.000 0.298 169 F C 1.989 177.697 175.800 -0.152 0.000 1.113 169 F CA 1.359 59.306 58.000 -0.088 0.000 1.214 169 F CB -0.252 38.762 39.000 0.023 0.000 0.978 169 F HN -0.098 nan 8.300 nan 0.000 0.474 170 L N 0.081 121.186 121.223 -0.198 0.000 2.083 170 L HA -0.207 4.131 4.340 -0.003 0.000 0.209 170 L C 2.530 179.107 176.870 -0.489 0.000 1.083 170 L CA 1.855 56.523 54.840 -0.287 0.000 0.752 170 L CB -0.833 41.281 42.059 0.091 0.000 0.899 170 L HN 0.299 nan 8.230 nan 0.000 0.433 171 E N -0.029 119.755 120.200 -0.694 0.000 2.110 171 E HA -0.188 4.161 4.350 -0.003 0.000 0.193 171 E C 2.191 178.513 176.600 -0.462 0.000 0.988 171 E CA 1.412 57.242 56.400 -0.950 0.000 0.804 171 E CB 0.170 29.131 29.700 -1.232 0.000 0.745 171 E HN 0.392 nan 8.360 nan 0.000 0.458 172 S N 1.022 116.471 115.700 -0.418 0.000 2.356 172 S HA -0.187 4.281 4.470 -0.003 0.000 0.223 172 S C 1.869 176.240 174.600 -0.382 0.000 1.032 172 S CA 1.145 59.144 58.200 -0.335 0.000 1.005 172 S CB -0.410 62.609 63.200 -0.301 0.000 0.867 172 S HN 0.289 nan 8.310 nan 0.000 0.449 173 L N 1.134 122.035 121.223 -0.537 0.000 1.989 173 L HA -0.129 4.209 4.340 -0.003 0.000 0.211 173 L C 2.071 178.688 176.870 -0.420 0.000 1.071 173 L CA 1.889 56.418 54.840 -0.518 0.000 0.749 173 L CB -1.196 40.485 42.059 -0.630 0.000 0.890 173 L HN 0.383 nan 8.230 nan 0.000 0.431 174 Y N 0.096 120.007 120.300 -0.647 0.000 2.114 174 Y HA -0.244 4.305 4.550 -0.002 0.000 0.282 174 Y C 2.036 177.744 175.900 -0.321 0.000 1.165 174 Y CA 2.133 59.869 58.100 -0.607 0.000 1.148 174 Y CB -0.429 37.612 38.460 -0.699 0.000 0.972 174 Y HN 0.224 nan 8.280 nan 0.000 0.504 175 L N 1.206 122.225 121.223 -0.340 0.000 2.627 175 L HA -0.066 4.273 4.340 -0.003 0.000 0.233 175 L C 0.271 176.979 176.870 -0.270 0.000 1.144 175 L CA 0.606 55.247 54.840 -0.332 0.000 0.892 175 L CB -0.593 41.377 42.059 -0.149 0.000 1.039 175 L HN 0.378 nan 8.230 nan 0.000 0.442 176 N N 0.185 118.720 118.700 -0.275 0.000 2.725 176 N HA -0.225 4.513 4.740 -0.003 0.000 0.249 176 N C 0.784 176.201 175.510 -0.155 0.000 1.103 176 N CA 0.912 53.840 53.050 -0.203 0.000 0.707 176 N CB -0.900 37.486 38.487 -0.168 0.000 1.043 176 N HN 0.462 nan 8.380 nan 0.000 0.553 177 K N 0.012 120.311 120.400 -0.169 0.000 2.367 177 K HA 0.201 4.520 4.320 -0.003 0.000 0.194 177 K C 0.961 177.510 176.600 -0.085 0.000 1.027 177 K CA 0.041 56.259 56.287 -0.116 0.000 1.075 177 K CB 0.408 32.839 32.500 -0.114 0.000 0.845 177 K HN 0.209 nan 8.250 nan 0.000 0.529 178 L N 0.998 122.140 121.223 -0.136 0.000 2.473 178 L HA -0.006 4.332 4.340 -0.003 0.000 0.268 178 L C 0.784 177.716 176.870 0.103 0.000 1.215 178 L CA 0.030 54.825 54.840 -0.075 0.000 0.823 178 L CB 0.582 42.417 42.059 -0.373 0.000 1.099 178 L HN -0.085 nan 8.230 nan 0.000 0.483 179 S N 1.594 117.493 115.700 0.332 0.000 4.085 179 S HA 0.414 4.882 4.470 -0.003 0.000 0.189 179 S C 0.070 174.893 174.600 0.372 0.000 1.392 179 S CA -0.165 58.213 58.200 0.296 0.000 0.972 179 S CB -0.679 62.652 63.200 0.219 0.000 1.482 179 S HN 0.606 nan 8.310 nan 0.000 0.446 180 A N 1.227 124.197 122.820 0.249 0.000 2.583 180 A HA 0.789 5.107 4.320 -0.003 0.000 0.289 180 A C 0.045 177.685 177.584 0.092 0.000 1.151 180 A CA -0.840 51.322 52.037 0.209 0.000 0.695 180 A CB 0.575 19.711 19.000 0.226 0.000 1.290 180 A HN 0.502 nan 8.150 nan 0.000 0.419 181 S N 0.117 115.858 115.700 0.068 0.000 2.572 181 S HA 0.157 4.625 4.470 -0.003 0.000 0.279 181 S C 0.939 175.540 174.600 0.001 0.000 1.341 181 S CA 0.545 58.763 58.200 0.029 0.000 1.043 181 S CB 0.842 64.057 63.200 0.025 0.000 0.887 181 S HN 0.818 nan 8.310 nan 0.000 0.516 182 K N 1.267 121.658 120.400 -0.015 0.000 2.032 182 K HA -0.202 4.116 4.320 -0.003 0.000 0.209 182 K C 2.180 178.761 176.600 -0.032 0.000 1.048 182 K CA 1.839 58.104 56.287 -0.037 0.000 0.927 182 K CB -0.369 32.107 32.500 -0.041 0.000 0.712 182 K HN 0.898 nan 8.250 nan 0.000 0.441 183 E N 0.365 120.553 120.200 -0.019 0.000 2.065 183 E HA -0.263 4.085 4.350 -0.003 0.000 0.201 183 E C 1.694 178.285 176.600 -0.014 0.000 1.016 183 E CA 1.711 58.102 56.400 -0.015 0.000 0.818 183 E CB 0.017 29.711 29.700 -0.010 0.000 0.749 183 E HN 0.308 nan 8.360 nan 0.000 0.453 184 N N 0.251 118.947 118.700 -0.008 0.000 2.188 184 N HA -0.139 4.599 4.740 -0.003 0.000 0.184 184 N C 1.787 177.290 175.510 -0.012 0.000 1.018 184 N CA 1.005 54.053 53.050 -0.003 0.000 0.858 184 N CB -0.226 38.268 38.487 0.011 0.000 0.989 184 N HN 0.306 nan 8.380 nan 0.000 0.426 185 Q N 0.251 120.032 119.800 -0.031 0.000 2.167 185 Q HA 0.033 4.372 4.340 -0.003 0.000 0.202 185 Q C 2.082 178.057 176.000 -0.042 0.000 0.970 185 Q CA 0.694 56.459 55.803 -0.063 0.000 0.855 185 Q CB -0.008 28.665 28.738 -0.109 0.000 0.911 185 Q HN 0.347 nan 8.270 nan 0.000 0.438 186 L N -0.018 121.187 121.223 -0.030 0.000 2.056 186 L HA -0.191 4.148 4.340 -0.003 0.000 0.207 186 L C 2.205 179.088 176.870 0.021 0.000 1.078 186 L CA 0.905 55.741 54.840 -0.006 0.000 0.749 186 L CB -0.344 41.708 42.059 -0.011 0.000 0.901 186 L HN 0.248 nan 8.230 nan 0.000 0.433 187 I N -0.820 119.756 120.570 0.010 0.000 2.118 187 I HA -0.315 3.854 4.170 -0.003 0.000 0.241 187 I C 2.450 178.596 176.117 0.049 0.000 1.070 187 I CA 1.354 62.664 61.300 0.017 0.000 1.327 187 I CB -0.348 37.650 38.000 -0.003 0.000 1.034 187 I HN -0.005 nan 8.210 nan 0.000 0.405 188 V N 0.521 120.464 119.914 0.050 0.000 2.407 188 V HA -0.300 3.818 4.120 -0.003 0.000 0.248 188 V C 2.429 178.588 176.094 0.108 0.000 1.055 188 V CA 1.826 64.171 62.300 0.074 0.000 1.049 188 V CB -0.643 31.210 31.823 0.051 0.000 0.662 188 V HN 0.361 nan 8.190 nan 0.000 0.455 189 K N -0.179 120.287 120.400 0.110 0.000 2.063 189 K HA -0.245 4.073 4.320 -0.003 0.000 0.208 189 K C 2.252 178.986 176.600 0.223 0.000 1.048 189 K CA 1.930 58.315 56.287 0.162 0.000 0.928 189 K CB -0.167 32.407 32.500 0.123 0.000 0.713 189 K HN 0.549 nan 8.250 nan 0.000 0.442 190 E N 0.039 120.342 120.200 0.172 0.000 2.072 190 E HA -0.152 4.196 4.350 -0.003 0.000 0.191 190 E C 1.724 178.406 176.600 0.136 0.000 0.985 190 E CA 0.939 57.437 56.400 0.164 0.000 0.801 190 E CB -0.027 29.736 29.700 0.104 0.000 0.750 190 E HN 0.346 nan 8.360 nan 0.000 0.452 191 A N 0.470 123.362 122.820 0.120 0.000 2.125 191 A HA -0.077 4.241 4.320 -0.003 0.000 0.219 191 A C 1.903 179.550 177.584 0.105 0.000 1.156 191 A CA 0.748 52.850 52.037 0.109 0.000 0.671 191 A CB -0.269 18.800 19.000 0.115 0.000 0.794 191 A HN 0.301 nan 8.150 nan 0.000 0.459 192 L N -0.168 121.132 121.223 0.128 0.000 2.607 192 L HA 0.096 4.434 4.340 -0.003 0.000 0.228 192 L C 0.031 176.919 176.870 0.029 0.000 1.123 192 L CA -0.380 54.514 54.840 0.089 0.000 0.890 192 L CB 0.260 42.356 42.059 0.061 0.000 1.103 192 L HN 0.044 nan 8.230 nan 0.000 0.468 193 V N 0.863 120.784 119.914 0.013 0.000 2.557 193 V HA -0.069 4.049 4.120 -0.003 0.000 0.301 193 V C 1.448 177.481 176.094 -0.102 0.000 1.026 193 V CA 1.265 63.438 62.300 -0.211 0.000 1.137 193 V CB 0.758 32.480 31.823 -0.169 0.000 0.917 193 V HN 0.503 nan 8.190 nan 0.000 0.484 194 T N 0.482 114.970 114.554 -0.110 0.000 2.989 194 T HA 0.260 4.608 4.350 -0.003 0.000 0.250 194 T C 0.332 175.029 174.700 -0.005 0.000 0.981 194 T CA -0.055 62.043 62.100 -0.003 0.000 0.980 194 T CB 0.552 69.480 68.868 0.100 0.000 1.133 194 T HN 0.590 nan 8.240 nan 0.000 0.489 195 E N 0.259 120.437 120.200 -0.037 0.000 2.293 195 E HA 0.662 5.010 4.350 -0.003 0.000 0.270 195 E C -1.964 174.556 176.600 -0.132 0.000 0.879 195 E CA -1.105 55.272 56.400 -0.038 0.000 0.756 195 E CB 2.316 32.052 29.700 0.061 0.000 1.208 195 E HN 0.419 nan 8.360 nan 0.000 0.428 196 A N 2.327 125.039 122.820 -0.180 0.000 2.414 196 A HA 0.771 5.090 4.320 -0.003 0.000 0.286 196 A C -1.242 176.152 177.584 -0.318 0.000 1.073 196 A CA -0.119 51.773 52.037 -0.243 0.000 0.727 196 A CB 1.343 20.252 19.000 -0.152 0.000 1.215 196 A HN 0.571 nan 8.150 nan 0.000 0.430 197 A N 2.990 125.501 122.820 -0.515 0.000 2.435 197 A HA 0.929 5.247 4.320 -0.003 0.000 0.296 197 A C -2.093 175.319 177.584 -0.287 0.000 1.147 197 A CA -1.645 50.117 52.037 -0.458 0.000 0.775 197 A CB 0.488 19.028 19.000 -0.767 0.000 1.340 197 A HN 0.445 nan 8.150 nan 0.000 0.427 198 P HA -0.066 nan 4.420 nan 0.000 0.218 198 P C 0.713 177.990 177.300 -0.039 0.000 1.149 198 P CA 1.147 64.202 63.100 -0.076 0.000 0.817 198 P CB 0.361 32.039 31.700 -0.037 0.000 0.785 199 E N -1.620 118.570 120.200 -0.018 0.000 2.400 199 E HA 0.057 4.405 4.350 -0.003 0.000 0.195 199 E C 0.419 177.135 176.600 0.194 0.000 1.012 199 E CA 0.386 56.847 56.400 0.102 0.000 0.875 199 E CB 0.073 29.872 29.700 0.165 0.000 0.859 199 E HN 0.473 nan 8.360 nan 0.000 0.498 200 Y N -1.822 118.489 120.300 0.018 0.000 2.638 200 Y HA 0.665 5.214 4.550 -0.002 0.000 0.335 200 Y C -1.467 174.432 175.900 -0.003 0.000 1.155 200 Y CA -1.657 56.456 58.100 0.022 0.000 1.046 200 Y CB 1.063 39.534 38.460 0.020 0.000 1.303 200 Y HN -0.196 nan 8.280 nan 0.000 0.460 201 L N 2.252 123.542 121.223 0.111 0.000 2.464 201 L HA 0.811 5.150 4.340 -0.003 0.000 0.266 201 L C -1.835 175.013 176.870 -0.037 0.000 0.965 201 L CA -0.659 54.154 54.840 -0.045 0.000 0.833 201 L CB 2.308 44.333 42.059 -0.058 0.000 1.296 201 L HN 0.695 nan 8.230 nan 0.000 0.405 202 V N 3.891 123.718 119.914 -0.145 0.000 2.448 202 V HA 0.481 4.599 4.120 -0.003 0.000 0.295 202 V C -0.856 174.969 176.094 -0.449 0.000 1.025 202 V CA -0.572 61.629 62.300 -0.165 0.000 0.859 202 V CB 1.470 33.321 31.823 0.047 0.000 0.988 202 V HN 0.748 nan 8.190 nan 0.000 0.431 203 H N 2.206 120.947 119.070 -0.549 0.000 2.457 203 H HA 0.804 5.358 4.556 -0.003 0.000 0.335 203 H C 0.126 175.104 175.328 -0.583 0.000 1.115 203 H CA -0.115 55.499 56.048 -0.723 0.000 1.219 203 H CB 1.754 30.565 29.762 -1.584 0.000 1.471 203 H HN 0.831 nan 8.280 nan 0.000 0.491 204 S N 1.921 117.503 115.700 -0.196 0.000 2.587 204 S HA 0.677 5.145 4.470 -0.003 0.000 0.269 204 S C -1.389 173.241 174.600 0.050 0.000 1.154 204 S CA -1.134 56.981 58.200 -0.142 0.000 0.824 204 S CB 2.513 65.680 63.200 -0.055 0.000 1.118 204 S HN 0.494 nan 8.310 nan 0.000 0.462 205 K N 0.824 121.283 120.400 0.097 0.000 2.523 205 K HA 0.670 4.988 4.320 -0.003 0.000 0.257 205 K C -0.687 176.152 176.600 0.399 0.000 0.932 205 K CA -0.066 56.349 56.287 0.213 0.000 0.812 205 K CB 2.022 34.582 32.500 0.101 0.000 1.326 205 K HN 1.022 nan 8.250 nan 0.000 0.433 206 T N -0.407 114.390 114.554 0.404 0.000 2.927 206 T HA 0.862 5.210 4.350 -0.003 0.000 0.281 206 T C 0.279 175.184 174.700 0.341 0.000 0.998 206 T CA -0.646 61.716 62.100 0.436 0.000 1.019 206 T CB 1.615 70.655 68.868 0.286 0.000 1.061 206 T HN 0.614 nan 8.240 nan 0.000 0.518 207 G N -0.089 108.965 108.800 0.423 0.000 2.696 207 G HA2 0.618 4.577 3.960 -0.003 0.000 0.295 207 G HA3 0.618 4.577 3.960 -0.003 0.000 0.295 207 G C -2.105 173.107 174.900 0.520 0.000 1.398 207 G CA -0.842 44.511 45.100 0.422 0.000 0.920 207 G HN 0.792 nan 8.290 nan 0.000 0.492 208 F N 1.593 121.690 119.950 0.246 0.000 2.881 208 F HA 0.405 4.930 4.527 -0.003 0.000 0.348 208 F C 0.918 176.811 175.800 0.154 0.000 1.240 208 F CA -0.622 57.488 58.000 0.185 0.000 1.130 208 F CB 1.386 40.466 39.000 0.134 0.000 1.417 208 F HN 0.578 nan 8.300 nan 0.000 0.585 209 S N 3.331 118.851 115.700 -0.301 0.000 2.395 209 S HA 0.624 5.092 4.470 -0.003 0.000 0.225 209 S C 0.915 175.147 174.600 -0.613 0.000 1.027 209 S CA 0.642 58.651 58.200 -0.318 0.000 0.965 209 S CB -0.252 62.893 63.200 -0.092 0.000 0.812 209 S HN 1.895 nan 8.310 nan 0.000 0.482 210 G N -0.056 108.088 108.800 -1.093 0.000 2.368 210 G HA2 0.208 4.166 3.960 -0.003 0.000 0.302 210 G HA3 0.208 4.166 3.960 -0.003 0.000 0.302 210 G C 0.161 174.910 174.900 -0.251 0.000 1.329 210 G CA -0.229 44.423 45.100 -0.747 0.000 0.935 210 G HN 0.943 nan 8.290 nan 0.000 0.590 211 V N -0.823 119.094 119.914 0.004 0.000 3.217 211 V HA 0.457 4.576 4.120 -0.003 0.000 0.264 211 V C 2.288 178.415 176.094 0.055 0.000 1.135 211 V CA 1.766 64.136 62.300 0.116 0.000 1.142 211 V CB -0.996 30.903 31.823 0.126 0.000 0.754 211 V HN 2.847 nan 8.190 nan 0.000 0.484 212 G N 1.634 110.440 108.800 0.009 0.000 2.685 212 G HA2 -0.324 3.635 3.960 -0.003 0.000 0.329 212 G HA3 -0.324 3.635 3.960 -0.003 0.000 0.329 212 G C 0.334 175.248 174.900 0.023 0.000 1.271 212 G CA 2.051 47.159 45.100 0.012 0.000 1.003 212 G HN 1.604 nan 8.290 nan 0.000 0.549 213 T N -1.298 113.272 114.554 0.027 0.000 2.812 213 T HA 0.594 4.943 4.350 -0.003 0.000 0.294 213 T C -0.385 174.332 174.700 0.029 0.000 1.159 213 T CA 0.277 62.393 62.100 0.027 0.000 1.008 213 T CB 2.171 71.052 68.868 0.021 0.000 1.289 213 T HN 1.317 nan 8.240 nan 0.000 0.514 214 E N 0.593 120.808 120.200 0.026 0.000 2.360 214 E HA 0.303 4.651 4.350 -0.003 0.000 0.269 214 E C 0.586 177.199 176.600 0.022 0.000 1.022 214 E CA 0.433 56.848 56.400 0.024 0.000 0.887 214 E CB 1.039 30.752 29.700 0.021 0.000 0.990 214 E HN 1.085 nan 8.360 nan 0.000 0.426 215 S N 2.811 118.524 115.700 0.022 0.000 2.427 215 S HA -0.274 4.194 4.470 -0.003 0.000 0.253 215 S C -0.151 174.463 174.600 0.024 0.000 1.246 215 S CA 1.405 59.618 58.200 0.021 0.000 1.421 215 S CB -1.656 61.555 63.200 0.017 0.000 1.769 215 S HN 0.846 nan 8.310 nan 0.000 0.620 216 N N 1.217 119.933 118.700 0.027 0.000 2.751 216 N HA 0.441 5.179 4.740 -0.003 0.000 0.238 216 N C -3.105 172.426 175.510 0.035 0.000 1.351 216 N CA -1.139 51.930 53.050 0.031 0.000 0.751 216 N CB 1.462 39.965 38.487 0.026 0.000 1.342 216 N HN 0.215 nan 8.380 nan 0.000 0.540 217 P HA 0.327 nan 4.420 nan 0.000 0.277 217 P C 0.235 177.562 177.300 0.045 0.000 1.271 217 P CA -0.252 62.874 63.100 0.044 0.000 0.795 217 P CB 0.795 32.520 31.700 0.041 0.000 1.101 218 G N -1.145 107.684 108.800 0.048 0.000 2.557 218 G HA2 0.535 4.494 3.960 -0.003 0.000 0.302 218 G HA3 0.535 4.494 3.960 -0.003 0.000 0.302 218 G C -1.153 173.771 174.900 0.040 0.000 1.311 218 G CA -0.567 44.553 45.100 0.033 0.000 1.030 218 G HN 0.479 nan 8.290 nan 0.000 0.509 219 V N -0.954 118.980 119.914 0.033 0.000 2.864 219 V HA 0.831 4.949 4.120 -0.003 0.000 0.314 219 V C -0.405 175.759 176.094 0.118 0.000 1.073 219 V CA -0.377 61.895 62.300 -0.047 0.000 0.956 219 V CB 1.788 33.492 31.823 -0.199 0.000 1.023 219 V HN 1.324 nan 8.190 nan 0.000 0.435 220 A N 4.927 127.772 122.820 0.042 0.000 2.374 220 A HA 0.825 5.144 4.320 -0.003 0.000 0.305 220 A C -1.694 175.981 177.584 0.151 0.000 1.053 220 A CA -0.533 51.645 52.037 0.235 0.000 0.726 220 A CB 0.985 20.135 19.000 0.251 0.000 1.229 220 A HN 0.853 nan 8.150 nan 0.000 0.431 221 W N 0.524 122.006 121.300 0.304 0.000 2.639 221 W HA 0.678 5.336 4.660 -0.003 0.000 0.347 221 W C -0.794 176.054 176.519 0.548 0.000 1.067 221 W CA 0.015 57.584 57.345 0.373 0.000 1.218 221 W CB 1.688 31.323 29.460 0.291 0.000 1.393 221 W HN 0.693 nan 8.180 nan 0.000 0.557 222 W N 4.055 125.782 121.300 0.712 0.000 2.756 222 W HA 0.587 5.245 4.660 -0.003 0.000 0.333 222 W C -1.450 175.406 176.519 0.561 0.000 1.025 222 W CA -1.623 56.050 57.345 0.547 0.000 1.246 222 W CB 1.057 30.777 29.460 0.433 0.000 1.358 222 W HN 0.235 nan 8.180 nan 0.000 0.444 223 V N 4.518 124.502 119.914 0.116 0.000 2.735 223 V HA 1.089 5.208 4.120 -0.003 0.000 0.310 223 V C -0.133 175.517 176.094 -0.740 0.000 1.061 223 V CA -0.067 62.084 62.300 -0.249 0.000 0.913 223 V CB 1.162 32.965 31.823 -0.033 0.000 1.005 223 V HN 0.997 nan 8.190 nan 0.000 0.428 224 G N 2.761 110.770 108.800 -1.318 0.000 2.435 224 G HA2 0.625 4.584 3.960 -0.003 0.000 0.296 224 G HA3 0.625 4.584 3.960 -0.003 0.000 0.296 224 G C -1.882 172.648 174.900 -0.617 0.000 1.240 224 G CA -0.083 44.446 45.100 -0.952 0.000 0.872 224 G HN 2.072 nan 8.290 nan 0.000 0.480 225 W N -0.919 120.190 121.300 -0.318 0.000 3.213 225 W HA 0.737 5.395 4.660 -0.003 0.000 0.318 225 W C -1.729 174.836 176.519 0.076 0.000 1.248 225 W CA -1.382 55.875 57.345 -0.146 0.000 1.187 225 W CB 1.351 30.534 29.460 -0.461 0.000 1.403 225 W HN 0.484 nan 8.180 nan 0.000 0.556 226 V N 2.672 122.721 119.914 0.226 0.000 2.407 226 V HA 0.308 4.427 4.120 -0.003 0.000 0.291 226 V C -0.486 175.732 176.094 0.207 0.000 1.018 226 V CA -0.862 61.547 62.300 0.182 0.000 0.842 226 V CB 1.201 33.112 31.823 0.147 0.000 0.996 226 V HN 0.611 nan 8.190 nan 0.000 0.426 227 E N 3.884 124.220 120.200 0.227 0.000 2.167 227 E HA 0.570 4.918 4.350 -0.003 0.000 0.284 227 E C -0.395 176.335 176.600 0.217 0.000 1.016 227 E CA -0.500 56.024 56.400 0.206 0.000 0.817 227 E CB 1.256 31.126 29.700 0.283 0.000 1.080 227 E HN 0.582 nan 8.360 nan 0.000 0.397 228 K N 3.471 123.988 120.400 0.195 0.000 2.619 228 K HA 0.240 4.558 4.320 -0.003 0.000 0.251 228 K C -0.640 176.057 176.600 0.162 0.000 0.987 228 K CA -0.298 56.119 56.287 0.217 0.000 0.844 228 K CB 1.058 33.707 32.500 0.249 0.000 1.237 228 K HN 0.436 nan 8.250 nan 0.000 0.447 229 E N 0.836 121.118 120.200 0.136 0.000 3.365 229 E HA -0.304 4.044 4.350 -0.003 0.000 0.286 229 E C 0.201 176.850 176.600 0.080 0.000 1.466 229 E CA 2.867 59.326 56.400 0.098 0.000 1.995 229 E CB -1.049 28.707 29.700 0.093 0.000 1.981 229 E HN 0.857 nan 8.360 nan 0.000 0.495 230 T N -1.654 112.935 114.554 0.059 0.000 3.100 230 T HA 0.197 4.545 4.350 -0.003 0.000 0.253 230 T C 0.671 175.378 174.700 0.011 0.000 1.118 230 T CA 0.975 63.102 62.100 0.044 0.000 1.058 230 T CB 0.082 68.972 68.868 0.036 0.000 0.953 230 T HN 0.293 nan 8.240 nan 0.000 0.515 231 E N 1.040 121.229 120.200 -0.020 0.000 2.318 231 E HA 0.519 4.867 4.350 -0.003 0.000 0.265 231 E C -1.119 175.350 176.600 -0.218 0.000 1.069 231 E CA -0.698 55.607 56.400 -0.158 0.000 0.893 231 E CB 1.312 30.873 29.700 -0.233 0.000 1.076 231 E HN 0.111 nan 8.360 nan 0.000 0.414 232 V N 3.566 123.235 119.914 -0.409 0.000 2.709 232 V HA 0.387 4.506 4.120 -0.003 0.000 0.308 232 V C -1.319 174.381 176.094 -0.657 0.000 1.062 232 V CA -0.770 61.240 62.300 -0.483 0.000 0.901 232 V CB 1.378 32.795 31.823 -0.676 0.000 1.003 232 V HN 0.595 nan 8.190 nan 0.000 0.425 233 Y N 3.451 123.555 120.300 -0.327 0.000 2.363 233 Y HA 0.640 5.188 4.550 -0.003 0.000 0.325 233 Y C -0.345 175.461 175.900 -0.157 0.000 0.984 233 Y CA -0.637 57.374 58.100 -0.148 0.000 1.248 233 Y CB 1.365 39.824 38.460 -0.002 0.000 1.116 233 Y HN 0.514 nan 8.280 nan 0.000 0.470 234 F N 4.597 124.684 119.950 0.228 0.000 2.375 234 F HA 0.581 5.106 4.527 -0.003 0.000 0.333 234 F C -0.153 175.784 175.800 0.228 0.000 1.104 234 F CA -0.953 57.156 58.000 0.182 0.000 1.149 234 F CB 0.780 39.792 39.000 0.021 0.000 1.190 234 F HN 0.326 nan 8.300 nan 0.000 0.533 235 F N 0.333 120.410 119.950 0.210 0.000 2.619 235 F HA 0.906 5.431 4.527 -0.003 0.000 0.308 235 F C -1.406 174.466 175.800 0.120 0.000 1.097 235 F CA -1.501 56.522 58.000 0.038 0.000 0.953 235 F CB 1.263 40.265 39.000 0.003 0.000 1.287 235 F HN 0.623 nan 8.300 nan 0.000 0.446 236 A N 3.019 126.001 122.820 0.270 0.000 2.455 236 A HA 0.789 5.107 4.320 -0.003 0.000 0.300 236 A C -2.393 175.589 177.584 0.665 0.000 1.040 236 A CA -0.582 51.709 52.037 0.423 0.000 0.697 236 A CB 1.317 20.532 19.000 0.358 0.000 1.265 236 A HN 1.111 nan 8.150 nan 0.000 0.407 237 F N 2.930 123.276 119.950 0.660 0.000 2.556 237 F HA 0.714 5.239 4.527 -0.003 0.000 0.314 237 F C -0.655 175.350 175.800 0.342 0.000 1.106 237 F CA -0.541 57.823 58.000 0.607 0.000 0.911 237 F CB 2.001 41.417 39.000 0.693 0.000 1.190 237 F HN 0.793 nan 8.300 nan 0.000 0.448 238 N N 4.945 123.215 118.700 -0.717 0.000 2.396 238 N HA 0.716 5.455 4.740 -0.003 0.000 0.275 238 N C -1.716 173.182 175.510 -1.020 0.000 1.218 238 N CA -0.925 51.564 53.050 -0.935 0.000 0.812 238 N CB 2.030 39.651 38.487 -1.444 0.000 1.592 238 N HN 0.725 nan 8.380 nan 0.000 0.480 239 M N -1.422 117.775 119.600 -0.671 0.000 2.470 239 M HA 0.584 5.062 4.480 -0.003 0.000 0.285 239 M C -1.815 174.323 176.300 -0.270 0.000 1.213 239 M CA -0.899 54.172 55.300 -0.382 0.000 0.901 239 M CB 1.972 34.509 32.600 -0.105 0.000 1.718 239 M HN 0.170 nan 8.290 nan 0.000 0.469 240 D N 2.384 122.676 120.400 -0.180 0.000 2.424 240 D HA 0.533 5.172 4.640 -0.003 0.000 0.244 240 D C -1.048 175.247 176.300 -0.008 0.000 1.134 240 D CA 0.495 54.443 54.000 -0.086 0.000 0.881 240 D CB 1.403 42.179 40.800 -0.039 0.000 1.191 240 D HN 0.700 nan 8.370 nan 0.000 0.445 241 I N 0.920 121.513 120.570 0.039 0.000 2.680 241 I HA 0.129 4.297 4.170 -0.003 0.000 0.291 241 I C -0.899 175.289 176.117 0.118 0.000 1.244 241 I CA -0.473 60.881 61.300 0.090 0.000 1.042 241 I CB 1.820 39.906 38.000 0.144 0.000 1.277 241 I HN 0.245 nan 8.210 nan 0.000 0.423 242 D N 3.609 124.063 120.400 0.091 0.000 2.502 242 D HA 0.171 4.809 4.640 -0.003 0.000 0.232 242 D C -0.233 176.119 176.300 0.087 0.000 1.137 242 D CA 0.018 54.072 54.000 0.089 0.000 0.827 242 D CB 0.235 41.068 40.800 0.056 0.000 1.141 242 D HN 0.316 nan 8.370 nan 0.000 0.517 243 N N 0.151 118.891 118.700 0.068 0.000 2.296 243 N HA 0.216 4.954 4.740 -0.003 0.000 0.294 243 N C 0.103 175.612 175.510 -0.001 0.000 1.033 243 N CA -0.413 52.659 53.050 0.037 0.000 0.839 243 N CB 2.152 40.645 38.487 0.011 0.000 1.395 243 N HN -0.126 nan 8.380 nan 0.000 0.479 244 E N 0.329 120.522 120.200 -0.010 0.000 2.204 244 E HA -0.153 4.195 4.350 -0.003 0.000 0.195 244 E C 1.275 177.794 176.600 -0.134 0.000 0.990 244 E CA 1.287 57.628 56.400 -0.098 0.000 0.821 244 E CB 0.096 29.768 29.700 -0.047 0.000 0.750 244 E HN 0.727 nan 8.360 nan 0.000 0.477 245 S N 0.601 116.250 115.700 -0.085 0.000 2.474 245 S HA -0.088 4.381 4.470 -0.003 0.000 0.235 245 S C 1.586 176.125 174.600 -0.102 0.000 0.997 245 S CA 0.636 58.783 58.200 -0.088 0.000 0.949 245 S CB 0.032 63.195 63.200 -0.060 0.000 0.766 245 S HN 0.021 nan 8.310 nan 0.000 0.517 246 K N 0.593 120.932 120.400 -0.101 0.000 2.418 246 K HA 0.253 4.572 4.320 -0.003 0.000 0.195 246 K C 1.682 178.201 176.600 -0.136 0.000 1.035 246 K CA 0.059 56.289 56.287 -0.096 0.000 1.003 246 K CB -0.669 31.799 32.500 -0.053 0.000 0.793 246 K HN 0.329 nan 8.250 nan 0.000 0.494 247 L N 2.119 123.220 121.223 -0.203 0.000 2.043 247 L HA -0.137 4.201 4.340 -0.003 0.000 0.212 247 L C -1.037 175.703 176.870 -0.216 0.000 1.075 247 L CA 1.926 56.606 54.840 -0.266 0.000 0.752 247 L CB -1.347 40.470 42.059 -0.404 0.000 0.891 247 L HN 0.058 nan 8.230 nan 0.000 0.432 248 P HA -0.195 nan 4.420 nan 0.000 0.218 248 P C 1.984 179.130 177.300 -0.257 0.000 1.146 248 P CA 1.348 64.314 63.100 -0.224 0.000 0.820 248 P CB -0.093 31.492 31.700 -0.190 0.000 0.778 249 L N -0.462 120.631 121.223 -0.217 0.000 2.191 249 L HA -0.153 4.185 4.340 -0.003 0.000 0.212 249 L C 2.704 179.375 176.870 -0.331 0.000 1.103 249 L CA 1.196 55.888 54.840 -0.246 0.000 0.769 249 L CB -0.853 41.114 42.059 -0.155 0.000 0.908 249 L HN 0.056 nan 8.230 nan 0.000 0.438 250 R N 0.670 121.042 120.500 -0.213 0.000 2.200 250 R HA -0.193 4.146 4.340 -0.003 0.000 0.234 250 R C 1.734 177.734 176.300 -0.500 0.000 1.127 250 R CA 1.502 57.508 56.100 -0.156 0.000 0.989 250 R CB -0.223 30.131 30.300 0.090 0.000 0.869 250 R HN 0.330 nan 8.270 nan 0.000 0.459 251 K N 0.328 120.365 120.400 -0.604 0.000 2.329 251 K HA 0.070 4.388 4.320 -0.003 0.000 0.198 251 K C 2.172 178.370 176.600 -0.670 0.000 1.085 251 K CA 0.739 56.504 56.287 -0.871 0.000 0.961 251 K CB 0.553 32.437 32.500 -1.026 0.000 0.971 251 K HN 0.244 nan 8.250 nan 0.000 0.502 252 S N 0.952 116.336 115.700 -0.527 0.000 2.406 252 S HA -0.059 4.409 4.470 -0.003 0.000 0.228 252 S C 1.984 176.305 174.600 -0.465 0.000 1.020 252 S CA 0.713 58.658 58.200 -0.425 0.000 0.965 252 S CB -0.338 62.666 63.200 -0.326 0.000 0.798 252 S HN 0.130 nan 8.310 nan 0.000 0.488 253 I N 2.385 122.598 120.570 -0.595 0.000 2.162 253 I HA -0.007 4.161 4.170 -0.003 0.000 0.238 253 I C -0.778 174.862 176.117 -0.795 0.000 1.076 253 I CA 0.659 61.550 61.300 -0.681 0.000 1.353 253 I CB -1.045 36.476 38.000 -0.799 0.000 1.063 253 I HN 0.230 nan 8.210 nan 0.000 0.408 254 P HA -0.141 nan 4.420 nan 0.000 0.216 254 P C 1.613 178.502 177.300 -0.686 0.000 1.150 254 P CA 1.600 64.046 63.100 -1.090 0.000 0.837 254 P CB -0.154 31.184 31.700 -0.603 0.000 0.786 255 T N -0.177 114.118 114.554 -0.432 0.000 2.652 255 T HA -0.164 4.185 4.350 -0.003 0.000 0.267 255 T C 1.781 176.274 174.700 -0.345 0.000 1.039 255 T CA 1.240 63.151 62.100 -0.314 0.000 1.153 255 T CB -0.563 68.147 68.868 -0.263 0.000 0.863 255 T HN 0.102 nan 8.240 nan 0.000 0.428 256 K N 0.624 120.803 120.400 -0.369 0.000 2.020 256 K HA -0.079 4.239 4.320 -0.003 0.000 0.212 256 K C 2.272 178.672 176.600 -0.333 0.000 1.050 256 K CA 1.386 57.485 56.287 -0.313 0.000 0.929 256 K CB -0.671 31.647 32.500 -0.304 0.000 0.714 256 K HN 0.384 nan 8.250 nan 0.000 0.443 257 I N 0.676 120.956 120.570 -0.484 0.000 2.179 257 I HA -0.289 3.879 4.170 -0.003 0.000 0.242 257 I C 2.484 178.358 176.117 -0.406 0.000 1.088 257 I CA 1.260 62.225 61.300 -0.558 0.000 1.357 257 I CB -0.146 37.282 38.000 -0.954 0.000 1.051 257 I HN 0.167 nan 8.210 nan 0.000 0.409 258 M N -0.514 118.850 119.600 -0.392 0.000 2.319 258 M HA -0.161 4.318 4.480 -0.003 0.000 0.265 258 M C 2.067 178.208 176.300 -0.266 0.000 1.068 258 M CA 1.399 56.517 55.300 -0.304 0.000 1.118 258 M CB -0.322 32.076 32.600 -0.336 0.000 1.395 258 M HN 0.213 nan 8.290 nan 0.000 0.435 259 E N 0.291 120.344 120.200 -0.243 0.000 2.047 259 E HA -0.149 4.199 4.350 -0.003 0.000 0.191 259 E C 2.046 178.562 176.600 -0.139 0.000 0.987 259 E CA 1.726 58.012 56.400 -0.190 0.000 0.799 259 E CB 0.033 29.632 29.700 -0.169 0.000 0.752 259 E HN 0.501 nan 8.360 nan 0.000 0.449 260 S N 0.680 116.308 115.700 -0.119 0.000 2.474 260 S HA -0.072 4.397 4.470 -0.003 0.000 0.235 260 S C 1.483 176.071 174.600 -0.020 0.000 0.997 260 S CA 0.682 58.850 58.200 -0.053 0.000 0.949 260 S CB 0.049 63.236 63.200 -0.020 0.000 0.766 260 S HN 0.125 nan 8.310 nan 0.000 0.517 261 E N 0.907 121.076 120.200 -0.051 0.000 2.479 261 E HA 0.215 4.563 4.350 -0.003 0.000 0.193 261 E C 1.241 177.787 176.600 -0.089 0.000 1.049 261 E CA 0.484 56.867 56.400 -0.027 0.000 0.870 261 E CB 0.008 29.700 29.700 -0.013 0.000 0.944 261 E HN 0.696 nan 8.360 nan 0.000 0.492 262 G N 1.921 110.649 108.800 -0.119 0.000 2.176 262 G HA2 -0.246 3.713 3.960 -0.003 0.000 0.252 262 G HA3 -0.246 3.713 3.960 -0.003 0.000 0.252 262 G C 0.865 175.648 174.900 -0.195 0.000 1.024 262 G CA 0.495 45.521 45.100 -0.123 0.000 0.755 262 G HN 0.222 nan 8.290 nan 0.000 0.507 263 I N 0.145 120.536 120.570 -0.298 0.000 2.405 263 I HA 0.266 4.434 4.170 -0.003 0.000 0.236 263 I C 2.065 177.874 176.117 -0.513 0.000 1.071 263 I CA 1.298 62.350 61.300 -0.413 0.000 1.398 263 I CB -1.220 36.450 38.000 -0.550 0.000 1.162 263 I HN 0.544 nan 8.210 nan 0.000 0.432 264 I N -1.125 119.112 120.570 -0.554 0.000 3.076 264 I HA 0.745 4.913 4.170 -0.003 0.000 0.313 264 I C 0.566 176.412 176.117 -0.451 0.000 1.053 264 I CA -0.469 60.335 61.300 -0.827 0.000 1.048 264 I CB 1.328 38.969 38.000 -0.598 0.000 1.264 264 I HN 0.388 nan 8.210 nan 0.000 0.498 265 G N 0.000 108.633 108.800 -0.278 0.000 5.446 265 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 265 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 265 G CA 0.000 45.070 45.100 -0.050 0.000 0.502 265 G HN 0.000 nan 8.290 nan 0.000 0.925