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 1bjq_1_E DATA FIRST_RESID 1 DATA SEQUENCE ANIQSFSFKN FNSPSFILQG DATVSSGKLQ LTKVKENGIP TPSSLGRAFY DATA SEQUENCE SSPIQIYDKS TGAVASWATS FTVKISAPXX ASFADGIAFA LVPVGSEPRR DATA SEQUENCE NGGYLGVFDS DVYNNSAQTV AVEFDTLSNS GWDPSMKHIG IDVNSIKSIA DATA SEQUENCE TVSWDLANGE NAEILITYNA ATSLLVASLV HPSRRTSYIL SERVDITNEL DATA SEQUENCE PEYVSVGFSA TTGLSEGYIE THDVLSWSFA SKLPD 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.608 177.584 0.041 0.000 1.274 1 A CA 0.000 52.059 52.037 0.036 0.000 0.836 1 A CB 0.000 19.019 19.000 0.032 0.000 0.831 2 N N 0.524 119.254 118.700 0.051 0.000 2.399 2 N HA 0.740 5.480 4.740 -0.000 0.000 0.295 2 N C -1.185 174.365 175.510 0.067 0.000 1.048 2 N CA -0.451 52.634 53.050 0.059 0.000 0.886 2 N CB 1.670 40.197 38.487 0.066 0.000 1.185 2 N HN 0.561 nan 8.380 nan 0.000 0.487 3 I N 1.606 122.217 120.570 0.067 0.000 2.647 3 I HA 0.290 4.460 4.170 -0.000 0.000 0.295 3 I C -0.778 175.394 176.117 0.092 0.000 1.078 3 I CA -0.559 60.783 61.300 0.069 0.000 1.048 3 I CB 2.213 40.237 38.000 0.040 0.000 1.239 3 I HN 0.331 nan 8.210 nan 0.000 0.421 4 Q N 3.869 123.739 119.800 0.117 0.000 2.331 4 Q HA 0.688 5.028 4.340 -0.000 0.000 0.272 4 Q C -1.295 174.784 176.000 0.131 0.000 1.062 4 Q CA -0.787 55.117 55.803 0.167 0.000 0.806 4 Q CB 2.985 31.876 28.738 0.255 0.000 1.312 4 Q HN 0.769 nan 8.270 nan 0.000 0.431 5 S N 1.186 116.945 115.700 0.099 0.000 2.567 5 S HA 0.855 5.325 4.470 -0.000 0.000 0.270 5 S C -1.454 173.110 174.600 -0.061 0.000 1.152 5 S CA -0.737 57.420 58.200 -0.071 0.000 0.835 5 S CB 1.223 64.348 63.200 -0.125 0.000 1.115 5 S HN 0.604 nan 8.310 nan 0.000 0.459 6 F N -1.363 118.432 119.950 -0.257 0.000 2.741 6 F HA 0.897 5.424 4.527 -0.000 0.000 0.313 6 F C -0.740 174.783 175.800 -0.462 0.000 1.153 6 F CA -0.526 57.205 58.000 -0.448 0.000 0.931 6 F CB 1.359 39.973 39.000 -0.643 0.000 1.335 6 F HN 0.897 nan 8.300 nan 0.000 0.460 7 S N 1.261 116.715 115.700 -0.410 0.000 2.652 7 S HA 0.715 5.185 4.470 -0.000 0.000 0.273 7 S C -2.130 172.222 174.600 -0.415 0.000 1.172 7 S CA -0.404 57.625 58.200 -0.285 0.000 1.009 7 S CB 0.236 63.322 63.200 -0.190 0.000 1.094 7 S HN 0.601 nan 8.310 nan 0.000 0.471 8 F N 3.420 123.423 119.950 0.089 0.000 2.482 8 F HA 0.617 5.144 4.527 -0.000 0.000 0.331 8 F C 0.918 176.646 175.800 -0.120 0.000 1.115 8 F CA -0.755 57.197 58.000 -0.080 0.000 0.955 8 F CB 2.177 41.008 39.000 -0.282 0.000 1.136 8 F HN 0.484 nan 8.300 nan 0.000 0.452 9 K N 0.982 121.425 120.400 0.071 0.000 2.373 9 K HA 0.184 4.504 4.320 -0.000 0.000 0.200 9 K C -0.570 176.071 176.600 0.068 0.000 1.054 9 K CA -0.090 56.247 56.287 0.085 0.000 1.065 9 K CB 0.307 32.855 32.500 0.079 0.000 0.886 9 K HN 0.569 nan 8.250 nan 0.000 0.546 10 N N -0.566 118.129 118.700 -0.008 0.000 2.287 10 N HA 0.372 5.112 4.740 -0.000 0.000 0.289 10 N C -1.621 173.849 175.510 -0.066 0.000 1.066 10 N CA -0.553 52.531 53.050 0.055 0.000 0.841 10 N CB 0.827 39.377 38.487 0.104 0.000 1.599 10 N HN -0.242 nan 8.380 nan 0.000 0.476 11 F N 1.320 121.364 119.950 0.157 0.000 2.458 11 F HA 0.578 5.104 4.527 -0.000 0.000 0.330 11 F C 0.225 176.104 175.800 0.131 0.000 1.082 11 F CA -0.569 57.505 58.000 0.123 0.000 0.995 11 F CB 1.623 40.601 39.000 -0.037 0.000 1.170 11 F HN 0.298 nan 8.300 nan 0.000 0.478 12 N N -0.203 118.729 118.700 0.387 0.000 2.455 12 N HA 0.083 4.823 4.740 -0.000 0.000 0.285 12 N C 0.205 175.905 175.510 0.317 0.000 1.080 12 N CA -0.150 53.054 53.050 0.258 0.000 0.932 12 N CB 2.150 40.733 38.487 0.161 0.000 1.610 12 N HN 0.559 nan 8.380 nan 0.000 0.493 13 S N 1.915 117.755 115.700 0.233 0.000 2.400 13 S HA -0.151 4.319 4.470 -0.000 0.000 0.234 13 S C -0.981 173.695 174.600 0.127 0.000 1.049 13 S CA 1.257 59.586 58.200 0.216 0.000 1.039 13 S CB -1.207 62.061 63.200 0.114 0.000 0.856 13 S HN 0.467 nan 8.310 nan 0.000 0.465 14 P HA -0.094 nan 4.420 nan 0.000 0.218 14 P C 1.364 178.560 177.300 -0.174 0.000 1.154 14 P CA 1.838 64.908 63.100 -0.050 0.000 0.872 14 P CB -0.354 31.323 31.700 -0.038 0.000 0.790 15 S N -2.558 112.925 115.700 -0.362 0.000 2.593 15 S HA 0.125 4.595 4.470 -0.000 0.000 0.217 15 S C 0.292 174.336 174.600 -0.926 0.000 0.966 15 S CA 0.224 58.015 58.200 -0.683 0.000 0.914 15 S CB -0.585 62.144 63.200 -0.785 0.000 0.776 15 S HN -0.004 nan 8.310 nan 0.000 0.523 16 F N 0.594 120.499 119.950 -0.075 0.000 2.561 16 F HA 0.573 5.100 4.527 -0.000 0.000 0.321 16 F C -0.058 175.742 175.800 -0.000 0.000 1.065 16 F CA -1.629 56.365 58.000 -0.010 0.000 0.934 16 F CB 0.940 39.968 39.000 0.046 0.000 1.215 16 F HN -0.131 nan 8.300 nan 0.000 0.471 17 I N 3.821 124.542 120.570 0.252 0.000 2.306 17 I HA 0.273 4.443 4.170 -0.000 0.000 0.288 17 I C -0.882 175.349 176.117 0.190 0.000 1.036 17 I CA -0.223 61.182 61.300 0.175 0.000 1.221 17 I CB 0.542 38.650 38.000 0.181 0.000 1.385 17 I HN 0.285 nan 8.210 nan 0.000 0.472 18 L N 7.137 128.430 121.223 0.117 0.000 2.289 18 L HA 0.498 4.838 4.340 -0.000 0.000 0.285 18 L C -0.244 176.657 176.870 0.051 0.000 1.049 18 L CA -0.528 54.348 54.840 0.060 0.000 0.804 18 L CB 1.087 43.165 42.059 0.031 0.000 1.195 18 L HN 0.565 nan 8.230 nan 0.000 0.428 19 Q N 1.279 121.101 119.800 0.036 0.000 2.413 19 Q HA 0.629 4.969 4.340 -0.000 0.000 0.276 19 Q C 0.381 176.382 176.000 0.001 0.000 1.099 19 Q CA -0.264 55.560 55.803 0.035 0.000 0.814 19 Q CB 2.617 31.404 28.738 0.081 0.000 1.379 19 Q HN 0.822 nan 8.270 nan 0.000 0.436 20 G N 1.836 110.638 108.800 0.002 0.000 2.574 20 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.286 20 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.286 20 G C -0.142 174.751 174.900 -0.012 0.000 1.212 20 G CA 0.296 45.392 45.100 -0.006 0.000 0.979 20 G HN 0.771 nan 8.290 nan 0.000 0.557 21 D N 1.901 122.291 120.400 -0.017 0.000 2.328 21 D HA 0.397 5.036 4.640 -0.000 0.000 0.226 21 D C 1.389 177.667 176.300 -0.036 0.000 1.066 21 D CA 0.841 54.830 54.000 -0.018 0.000 0.861 21 D CB -0.267 40.529 40.800 -0.008 0.000 0.912 21 D HN 0.888 nan 8.370 nan 0.000 0.521 22 A N 0.831 123.619 122.820 -0.053 0.000 2.524 22 A HA 0.317 4.637 4.320 -0.000 0.000 0.250 22 A C 0.614 178.155 177.584 -0.072 0.000 1.078 22 A CA 0.423 52.407 52.037 -0.087 0.000 0.761 22 A CB 0.293 19.226 19.000 -0.111 0.000 1.012 22 A HN 0.077 nan 8.150 nan 0.000 0.500 23 T N 1.293 115.793 114.554 -0.090 0.000 2.883 23 T HA 0.534 4.884 4.350 -0.000 0.000 0.301 23 T C -1.282 173.363 174.700 -0.092 0.000 1.158 23 T CA -0.412 61.650 62.100 -0.065 0.000 1.007 23 T CB 1.262 70.106 68.868 -0.040 0.000 1.186 23 T HN 0.666 nan 8.240 nan 0.000 0.499 24 V N 3.808 123.693 119.914 -0.049 0.000 2.409 24 V HA 0.775 4.895 4.120 -0.000 0.000 0.291 24 V C -0.332 175.761 176.094 -0.001 0.000 1.020 24 V CA -0.536 61.741 62.300 -0.039 0.000 0.848 24 V CB 1.345 33.185 31.823 0.029 0.000 0.990 24 V HN 1.050 nan 8.190 nan 0.000 0.430 25 S N 2.312 118.010 115.700 -0.004 0.000 2.572 25 S HA 0.575 5.045 4.470 -0.000 0.000 0.274 25 S C -0.054 174.564 174.600 0.031 0.000 1.150 25 S CA -0.153 58.055 58.200 0.014 0.000 0.944 25 S CB 1.831 65.030 63.200 -0.001 0.000 1.071 25 S HN 0.917 nan 8.310 nan 0.000 0.479 26 S N 1.527 117.254 115.700 0.045 0.000 3.587 26 S HA -0.118 4.352 4.470 -0.000 0.000 0.337 26 S C 1.432 176.082 174.600 0.084 0.000 1.119 26 S CA 1.570 59.802 58.200 0.055 0.000 0.976 26 S CB -1.584 61.640 63.200 0.040 0.000 0.922 26 S HN 2.652 nan 8.310 nan 0.000 0.503 27 G N 0.258 109.126 108.800 0.113 0.000 2.205 27 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.261 27 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.261 27 G C -0.178 174.887 174.900 0.274 0.000 0.980 27 G CA 0.896 46.105 45.100 0.182 0.000 0.632 27 G HN 1.054 nan 8.290 nan 0.000 0.533 28 K N -0.497 119.990 120.400 0.146 0.000 2.238 28 K HA 0.836 5.156 4.320 -0.000 0.000 0.239 28 K C -0.760 175.721 176.600 -0.199 0.000 0.987 28 K CA -1.355 54.964 56.287 0.052 0.000 0.857 28 K CB 2.383 34.888 32.500 0.009 0.000 1.154 28 K HN 0.361 nan 8.250 nan 0.000 0.439 29 L N 1.915 122.795 121.223 -0.572 0.000 2.255 29 L HA 0.198 4.538 4.340 -0.000 0.000 0.289 29 L C -0.809 175.809 176.870 -0.420 0.000 1.046 29 L CA 0.140 54.585 54.840 -0.658 0.000 0.816 29 L CB 0.786 42.121 42.059 -1.206 0.000 1.197 29 L HN 0.574 nan 8.230 nan 0.000 0.427 30 Q N 5.649 125.291 119.800 -0.263 0.000 2.398 30 Q HA 0.244 4.583 4.340 -0.000 0.000 0.251 30 Q C 0.713 176.618 176.000 -0.158 0.000 0.999 30 Q CA -0.285 55.416 55.803 -0.170 0.000 0.874 30 Q CB 1.567 30.246 28.738 -0.100 0.000 1.215 30 Q HN 0.785 nan 8.270 nan 0.000 0.470 31 L N 1.003 122.129 121.223 -0.161 0.000 2.156 31 L HA -0.051 4.289 4.340 -0.000 0.000 0.208 31 L C 1.129 177.957 176.870 -0.071 0.000 1.095 31 L CA 0.978 55.727 54.840 -0.151 0.000 0.770 31 L CB -0.063 41.872 42.059 -0.207 0.000 0.914 31 L HN 0.575 nan 8.230 nan 0.000 0.439 32 T N -3.046 111.514 114.554 0.010 0.000 2.912 32 T HA 0.384 4.734 4.350 -0.000 0.000 0.288 32 T C -0.384 174.335 174.700 0.032 0.000 1.030 32 T CA -1.011 61.120 62.100 0.051 0.000 1.020 32 T CB 2.412 71.387 68.868 0.178 0.000 1.056 32 T HN -0.149 nan 8.240 nan 0.000 0.480 33 K N 0.825 121.240 120.400 0.026 0.000 2.518 33 K HA 0.353 4.673 4.320 -0.000 0.000 0.276 33 K C -1.160 175.449 176.600 0.014 0.000 0.974 33 K CA -0.022 56.273 56.287 0.014 0.000 0.986 33 K CB -0.020 32.490 32.500 0.016 0.000 0.901 33 K HN 0.524 nan 8.250 nan 0.000 0.497 34 V N 4.984 124.900 119.914 0.003 0.000 2.655 34 V HA 0.187 4.307 4.120 -0.000 0.000 0.301 34 V C -0.608 175.484 176.094 -0.003 0.000 1.082 34 V CA -0.994 61.305 62.300 -0.002 0.000 0.899 34 V CB 1.875 33.693 31.823 -0.009 0.000 1.014 34 V HN 0.807 nan 8.190 nan 0.000 0.429 35 K N 2.383 122.781 120.400 -0.003 0.000 2.380 35 K HA 0.074 4.394 4.320 -0.000 0.000 0.267 35 K C 1.101 177.698 176.600 -0.005 0.000 0.990 35 K CA -0.022 56.263 56.287 -0.004 0.000 0.946 35 K CB 1.029 33.526 32.500 -0.005 0.000 0.937 35 K HN 0.827 nan 8.250 nan 0.000 0.491 36 E N 1.390 121.588 120.200 -0.004 0.000 2.187 36 E HA -0.297 4.053 4.350 -0.000 0.000 0.199 36 E C 1.154 177.751 176.600 -0.005 0.000 1.004 36 E CA 1.799 58.197 56.400 -0.003 0.000 0.813 36 E CB -0.371 29.328 29.700 -0.002 0.000 0.736 36 E HN 0.608 nan 8.360 nan 0.000 0.468 37 N N 0.485 119.182 118.700 -0.006 0.000 2.550 37 N HA -0.067 4.673 4.740 -0.000 0.000 0.186 37 N C 1.326 176.830 175.510 -0.010 0.000 1.110 37 N CA 1.117 54.163 53.050 -0.008 0.000 0.912 37 N CB 0.331 38.812 38.487 -0.010 0.000 0.968 37 N HN 0.403 nan 8.380 nan 0.000 0.448 38 G N 0.843 109.637 108.800 -0.011 0.000 2.195 38 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.224 38 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.224 38 G C 0.098 174.988 174.900 -0.018 0.000 0.990 38 G CA 0.160 45.252 45.100 -0.013 0.000 0.639 38 G HN 0.632 nan 8.290 nan 0.000 0.514 39 I N -0.194 120.364 120.570 -0.019 0.000 2.428 39 I HA 0.702 4.872 4.170 -0.000 0.000 0.289 39 I C -1.849 174.257 176.117 -0.019 0.000 1.019 39 I CA -2.640 58.645 61.300 -0.025 0.000 1.351 39 I CB 0.959 38.942 38.000 -0.029 0.000 1.412 39 I HN -0.135 nan 8.210 nan 0.000 0.513 40 P HA 0.098 nan 4.420 nan 0.000 0.271 40 P C -0.516 176.785 177.300 0.003 0.000 1.233 40 P CA -0.089 63.006 63.100 -0.009 0.000 0.795 40 P CB 0.429 32.119 31.700 -0.017 0.000 0.936 41 T N 1.240 115.806 114.554 0.021 0.000 2.876 41 T HA 0.543 4.893 4.350 -0.000 0.000 0.289 41 T C -2.619 172.110 174.700 0.048 0.000 1.014 41 T CA -1.630 60.486 62.100 0.028 0.000 0.986 41 T CB 1.297 70.179 68.868 0.024 0.000 1.021 41 T HN 0.213 nan 8.240 nan 0.000 0.458 42 P HA 0.366 nan 4.420 nan 0.000 0.278 42 P C -0.146 177.193 177.300 0.066 0.000 1.258 42 P CA -0.280 62.862 63.100 0.071 0.000 0.811 42 P CB 0.547 32.289 31.700 0.071 0.000 1.063 43 S N -1.860 113.886 115.700 0.077 0.000 3.635 43 S HA -0.141 4.329 4.470 -0.000 0.000 0.328 43 S C 0.421 175.056 174.600 0.059 0.000 1.135 43 S CA 0.987 59.227 58.200 0.067 0.000 0.942 43 S CB -1.623 61.609 63.200 0.054 0.000 0.930 43 S HN 0.699 nan 8.310 nan 0.000 0.512 44 S N 0.008 115.747 115.700 0.066 0.000 2.616 44 S HA 0.838 5.308 4.470 -0.000 0.000 0.277 44 S C -0.470 174.156 174.600 0.044 0.000 1.234 44 S CA -0.517 57.714 58.200 0.053 0.000 1.028 44 S CB 1.186 64.422 63.200 0.061 0.000 0.988 44 S HN 0.522 nan 8.310 nan 0.000 0.522 45 L N 2.890 124.126 121.223 0.020 0.000 2.543 45 L HA 0.776 5.116 4.340 -0.000 0.000 0.265 45 L C -0.570 176.286 176.870 -0.022 0.000 0.945 45 L CA -0.136 54.704 54.840 0.000 0.000 0.869 45 L CB 1.638 43.704 42.059 0.012 0.000 1.294 45 L HN 0.813 nan 8.230 nan 0.000 0.405 46 G N 4.211 112.977 108.800 -0.057 0.000 2.719 46 G HA2 0.714 4.674 3.960 -0.000 0.000 0.298 46 G HA3 0.714 4.674 3.960 -0.000 0.000 0.298 46 G C -1.810 173.016 174.900 -0.124 0.000 1.411 46 G CA -0.679 44.373 45.100 -0.079 0.000 0.991 46 G HN 0.539 nan 8.290 nan 0.000 0.509 47 R N -0.091 120.332 120.500 -0.128 0.000 2.771 47 R HA 0.843 5.183 4.340 -0.000 0.000 0.274 47 R C -1.177 174.942 176.300 -0.302 0.000 0.987 47 R CA -1.034 54.923 56.100 -0.239 0.000 0.908 47 R CB 2.684 32.931 30.300 -0.087 0.000 1.213 47 R HN 0.887 nan 8.270 nan 0.000 0.468 48 A N 2.105 124.548 122.820 -0.628 0.000 2.465 48 A HA 0.728 5.048 4.320 -0.000 0.000 0.292 48 A C -1.590 175.578 177.584 -0.694 0.000 1.041 48 A CA -0.614 51.169 52.037 -0.424 0.000 0.718 48 A CB 0.941 19.773 19.000 -0.280 0.000 1.266 48 A HN 0.528 nan 8.150 nan 0.000 0.403 49 F N 0.364 120.391 119.950 0.129 0.000 2.603 49 F HA 0.555 5.082 4.527 -0.000 0.000 0.317 49 F C -0.207 175.824 175.800 0.386 0.000 1.066 49 F CA -0.825 57.293 58.000 0.197 0.000 0.941 49 F CB 1.292 40.313 39.000 0.036 0.000 1.291 49 F HN 0.621 nan 8.300 nan 0.000 0.472 50 Y N 1.329 121.882 120.300 0.421 0.000 2.511 50 Y HA 0.121 4.671 4.550 -0.000 0.000 0.332 50 Y C 1.582 177.484 175.900 0.003 0.000 1.177 50 Y CA -0.385 57.754 58.100 0.064 0.000 1.422 50 Y CB 1.195 39.512 38.460 -0.240 0.000 1.271 50 Y HN 0.648 nan 8.280 nan 0.000 0.550 51 S N 1.424 116.783 115.700 -0.568 0.000 2.547 51 S HA -0.051 4.418 4.470 -0.000 0.000 0.235 51 S C 0.724 175.060 174.600 -0.440 0.000 0.980 51 S CA 0.478 58.412 58.200 -0.442 0.000 0.941 51 S CB -0.279 62.651 63.200 -0.450 0.000 0.763 51 S HN 0.475 nan 8.310 nan 0.000 0.532 52 S N 2.606 117.949 115.700 -0.595 0.000 2.449 52 S HA 0.610 5.080 4.470 -0.000 0.000 0.310 52 S C -2.966 171.632 174.600 -0.003 0.000 1.096 52 S CA -1.929 56.122 58.200 -0.247 0.000 1.095 52 S CB 0.797 63.877 63.200 -0.201 0.000 1.007 52 S HN 0.057 nan 8.310 nan 0.000 0.474 53 P HA 0.306 nan 4.420 nan 0.000 0.269 53 P C -1.016 176.374 177.300 0.149 0.000 1.215 53 P CA -0.238 62.900 63.100 0.062 0.000 0.780 53 P CB 0.329 32.055 31.700 0.043 0.000 0.898 54 I N 1.348 121.992 120.570 0.123 0.000 2.433 54 I HA 0.244 4.414 4.170 -0.000 0.000 0.292 54 I C 0.369 176.503 176.117 0.028 0.000 1.001 54 I CA -0.386 60.984 61.300 0.117 0.000 1.119 54 I CB 1.748 39.794 38.000 0.076 0.000 1.289 54 I HN 0.254 nan 8.210 nan 0.000 0.438 55 Q N 5.402 125.174 119.800 -0.046 0.000 2.349 55 Q HA 0.272 4.612 4.340 -0.000 0.000 0.254 55 Q C 0.322 176.216 176.000 -0.178 0.000 0.980 55 Q CA -0.346 55.229 55.803 -0.380 0.000 0.924 55 Q CB 0.789 29.245 28.738 -0.470 0.000 1.209 55 Q HN 0.572 nan 8.270 nan 0.000 0.445 56 I N 4.471 124.929 120.570 -0.187 0.000 2.500 56 I HA -0.053 4.116 4.170 -0.000 0.000 0.252 56 I C 0.445 176.691 176.117 0.215 0.000 1.142 56 I CA 1.123 62.465 61.300 0.068 0.000 1.451 56 I CB -1.047 37.038 38.000 0.141 0.000 1.093 56 I HN 0.606 nan 8.210 nan 0.000 0.430 57 Y N -1.572 118.686 120.300 -0.071 0.000 2.750 57 Y HA 0.629 5.179 4.550 -0.000 0.000 0.335 57 Y C -1.493 174.359 175.900 -0.079 0.000 1.252 57 Y CA -2.199 55.883 58.100 -0.029 0.000 1.064 57 Y CB 0.859 39.327 38.460 0.013 0.000 1.321 57 Y HN -0.098 nan 8.280 nan 0.000 0.451 58 D N 0.289 120.773 120.400 0.138 0.000 2.542 58 D HA 0.445 5.085 4.640 -0.000 0.000 0.252 58 D C 0.560 176.953 176.300 0.154 0.000 1.222 58 D CA 0.027 54.049 54.000 0.038 0.000 0.895 58 D CB 1.841 42.657 40.800 0.027 0.000 1.207 58 D HN 0.949 nan 8.370 nan 0.000 0.558 59 K N 1.338 121.827 120.400 0.147 0.000 2.063 59 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 59 K C 1.830 178.492 176.600 0.102 0.000 1.048 59 K CA 2.248 58.635 56.287 0.166 0.000 0.928 59 K CB -1.179 31.406 32.500 0.143 0.000 0.713 59 K HN 0.546 nan 8.250 nan 0.000 0.442 60 S N 0.839 116.583 115.700 0.074 0.000 2.356 60 S HA -0.172 4.298 4.470 -0.000 0.000 0.223 60 S C 2.400 177.032 174.600 0.055 0.000 1.032 60 S CA 1.890 60.124 58.200 0.057 0.000 1.005 60 S CB -0.728 62.500 63.200 0.047 0.000 0.867 60 S HN 0.837 nan 8.310 nan 0.000 0.449 61 T N -2.233 112.356 114.554 0.059 0.000 3.057 61 T HA 0.441 4.791 4.350 -0.000 0.000 0.254 61 T C 1.615 176.352 174.700 0.060 0.000 1.094 61 T CA 0.746 62.878 62.100 0.053 0.000 1.088 61 T CB -0.307 68.591 68.868 0.049 0.000 0.934 61 T HN 1.034 nan 8.240 nan 0.000 0.497 62 G N 1.388 110.237 108.800 0.080 0.000 2.143 62 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.248 62 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.248 62 G C 0.221 175.173 174.900 0.087 0.000 0.991 62 G CA -0.016 45.133 45.100 0.082 0.000 0.689 62 G HN 1.198 nan 8.290 nan 0.000 0.522 63 A N -0.650 122.230 122.820 0.100 0.000 2.327 63 A HA 0.787 5.107 4.320 -0.000 0.000 0.283 63 A C 0.201 177.877 177.584 0.153 0.000 1.127 63 A CA 0.077 52.175 52.037 0.102 0.000 0.810 63 A CB 1.464 20.514 19.000 0.083 0.000 1.066 63 A HN 1.185 nan 8.150 nan 0.000 0.492 64 V N 1.564 121.568 119.914 0.151 0.000 2.540 64 V HA 0.615 4.735 4.120 -0.000 0.000 0.302 64 V C 0.646 176.873 176.094 0.223 0.000 1.035 64 V CA -0.449 61.978 62.300 0.212 0.000 0.873 64 V CB 1.351 33.288 31.823 0.190 0.000 0.992 64 V HN 1.224 nan 8.190 nan 0.000 0.428 65 A N 3.401 126.389 122.820 0.282 0.000 2.351 65 A HA 0.701 5.021 4.320 -0.000 0.000 0.257 65 A C 0.334 178.150 177.584 0.386 0.000 1.087 65 A CA -0.091 52.126 52.037 0.301 0.000 0.798 65 A CB 0.523 19.717 19.000 0.323 0.000 1.033 65 A HN 0.742 nan 8.150 nan 0.000 0.488 66 S N 1.593 117.451 115.700 0.264 0.000 2.501 66 S HA 0.774 5.244 4.470 -0.000 0.000 0.301 66 S C -0.768 173.943 174.600 0.186 0.000 1.096 66 S CA -0.446 57.828 58.200 0.123 0.000 1.063 66 S CB 0.611 63.807 63.200 -0.006 0.000 1.042 66 S HN 0.743 nan 8.310 nan 0.000 0.494 67 W N 0.492 121.838 121.300 0.078 0.000 2.988 67 W HA 0.836 5.496 4.660 -0.000 0.000 0.355 67 W C -1.413 175.030 176.519 -0.127 0.000 1.233 67 W CA -1.283 56.002 57.345 -0.100 0.000 1.176 67 W CB 1.002 30.410 29.460 -0.086 0.000 1.477 67 W HN 0.777 nan 8.180 nan 0.000 0.582 68 A N 0.855 123.706 122.820 0.052 0.000 2.604 68 A HA 0.729 5.048 4.320 -0.000 0.000 0.295 68 A C -1.515 176.041 177.584 -0.046 0.000 1.067 68 A CA -0.451 51.596 52.037 0.016 0.000 0.683 68 A CB 1.829 20.771 19.000 -0.098 0.000 1.281 68 A HN 0.736 nan 8.150 nan 0.000 0.407 69 T N -0.020 114.601 114.554 0.111 0.000 2.894 69 T HA 0.777 5.127 4.350 -0.000 0.000 0.309 69 T C -1.118 173.702 174.700 0.200 0.000 1.208 69 T CA 0.344 62.563 62.100 0.198 0.000 1.016 69 T CB 1.340 70.416 68.868 0.347 0.000 1.192 69 T HN 2.190 nan 8.240 nan 0.000 0.491 70 S N 2.605 118.510 115.700 0.341 0.000 2.533 70 S HA 0.905 5.375 4.470 -0.000 0.000 0.271 70 S C -1.299 173.597 174.600 0.494 0.000 1.143 70 S CA -0.833 57.490 58.200 0.205 0.000 0.891 70 S CB 1.297 64.536 63.200 0.065 0.000 1.105 70 S HN 0.987 nan 8.310 nan 0.000 0.468 71 F N -1.605 118.464 119.950 0.199 0.000 2.713 71 F HA 0.828 5.355 4.527 0.000 0.000 0.311 71 F C -1.031 174.795 175.800 0.043 0.000 1.141 71 F CA -0.911 57.221 58.000 0.220 0.000 0.939 71 F CB 1.170 40.322 39.000 0.254 0.000 1.325 71 F HN 0.477 nan 8.300 nan 0.000 0.453 72 T N 2.323 117.014 114.554 0.228 0.000 2.809 72 T HA 0.641 4.991 4.350 -0.000 0.000 0.284 72 T C -0.664 174.079 174.700 0.071 0.000 0.992 72 T CA -0.610 61.529 62.100 0.065 0.000 0.957 72 T CB 1.261 70.178 68.868 0.082 0.000 0.942 72 T HN 0.863 nan 8.240 nan 0.000 0.439 73 V N 0.903 120.814 119.914 -0.004 0.000 2.919 73 V HA 0.788 4.908 4.120 -0.000 0.000 0.316 73 V C -0.523 175.571 176.094 -0.000 0.000 1.077 73 V CA -1.036 61.247 62.300 -0.029 0.000 0.977 73 V CB 2.120 33.911 31.823 -0.054 0.000 1.039 73 V HN 0.721 nan 8.190 nan 0.000 0.441 74 K N 2.735 123.138 120.400 0.005 0.000 2.613 74 K HA 0.605 4.925 4.320 -0.000 0.000 0.248 74 K C -1.790 174.825 176.600 0.025 0.000 0.959 74 K CA -0.538 55.771 56.287 0.036 0.000 0.855 74 K CB 1.781 34.297 32.500 0.026 0.000 1.143 74 K HN 0.845 nan 8.250 nan 0.000 0.437 75 I N 2.398 123.003 120.570 0.059 0.000 2.378 75 I HA 0.260 4.430 4.170 -0.000 0.000 0.291 75 I C -0.353 175.808 176.117 0.074 0.000 0.992 75 I CA -0.491 60.825 61.300 0.026 0.000 1.154 75 I CB 2.017 40.054 38.000 0.063 0.000 1.315 75 I HN 0.407 nan 8.210 nan 0.000 0.448 76 S N 4.272 120.004 115.700 0.055 0.000 2.536 76 S HA 0.846 5.316 4.470 -0.000 0.000 0.287 76 S C -0.724 173.915 174.600 0.065 0.000 1.101 76 S CA -0.646 57.611 58.200 0.095 0.000 0.950 76 S CB 2.159 65.376 63.200 0.028 0.000 1.056 76 S HN 0.704 nan 8.310 nan 0.000 0.481 77 A N 3.245 126.076 122.820 0.018 0.000 2.401 77 A HA 0.963 5.282 4.320 -0.000 0.000 0.310 77 A C -2.840 174.620 177.584 -0.207 0.000 1.075 77 A CA -1.551 50.363 52.037 -0.206 0.000 0.746 77 A CB 0.757 19.332 19.000 -0.707 0.000 1.277 77 A HN 0.552 nan 8.150 nan 0.000 0.425 82 S N -0.412 114.986 115.700 -0.502 0.000 2.536 82 S HA 0.766 5.236 4.470 -0.000 0.000 0.298 82 S C -0.868 173.536 174.600 -0.327 0.000 1.083 82 S CA -0.380 57.521 58.200 -0.499 0.000 0.995 82 S CB 0.257 63.092 63.200 -0.610 0.000 1.058 82 S HN 0.553 nan 8.310 nan 0.000 0.488 83 F N 2.464 122.388 119.950 -0.042 0.000 2.529 83 F HA 0.502 5.028 4.527 -0.000 0.000 0.365 83 F C 0.900 176.783 175.800 0.139 0.000 1.102 83 F CA 0.268 58.282 58.000 0.022 0.000 1.271 83 F CB 0.390 39.381 39.000 -0.014 0.000 1.120 83 F HN 0.635 nan 8.300 nan 0.000 0.579 84 A N 2.759 125.795 122.820 0.359 0.000 2.585 84 A HA 0.357 4.677 4.320 -0.000 0.000 0.299 84 A C -0.313 177.453 177.584 0.303 0.000 1.047 84 A CA -0.703 51.519 52.037 0.309 0.000 0.723 84 A CB 0.910 20.106 19.000 0.326 0.000 1.275 84 A HN 0.640 nan 8.150 nan 0.000 0.408 85 D N 0.120 120.704 120.400 0.306 0.000 2.454 85 D HA 0.424 5.064 4.640 -0.000 0.000 0.219 85 D C 0.790 177.238 176.300 0.245 0.000 1.081 85 D CA 1.710 55.853 54.000 0.238 0.000 0.867 85 D CB 1.346 42.255 40.800 0.181 0.000 1.054 85 D HN 1.604 nan 8.370 nan 0.000 0.500 86 G N 0.829 109.818 108.800 0.315 0.000 2.361 86 G HA2 0.102 4.062 3.960 -0.000 0.000 0.331 86 G HA3 0.102 4.062 3.960 -0.000 0.000 0.331 86 G C -1.812 173.156 174.900 0.114 0.000 1.324 86 G CA -0.591 44.694 45.100 0.309 0.000 0.984 86 G HN 0.115 nan 8.290 nan 0.000 0.586 87 I N -0.006 120.681 120.570 0.194 0.000 2.647 87 I HA 0.824 4.994 4.170 -0.000 0.000 0.295 87 I C -0.132 176.155 176.117 0.283 0.000 1.078 87 I CA -0.887 60.467 61.300 0.091 0.000 1.048 87 I CB 1.873 39.929 38.000 0.093 0.000 1.239 87 I HN 1.553 nan 8.210 nan 0.000 0.421 88 A N 5.839 128.782 122.820 0.205 0.000 2.435 88 A HA 0.662 4.982 4.320 -0.000 0.000 0.304 88 A C -1.689 176.059 177.584 0.272 0.000 1.064 88 A CA -0.447 51.758 52.037 0.280 0.000 0.727 88 A CB 1.261 20.352 19.000 0.151 0.000 1.284 88 A HN 0.642 nan 8.150 nan 0.000 0.415 89 F N 2.155 122.253 119.950 0.248 0.000 2.410 89 F HA 0.696 5.223 4.527 -0.000 0.000 0.349 89 F C 0.155 175.980 175.800 0.040 0.000 1.117 89 F CA -0.295 57.733 58.000 0.046 0.000 1.104 89 F CB 0.971 40.110 39.000 0.233 0.000 1.122 89 F HN 0.820 nan 8.300 nan 0.000 0.483 90 A N 5.813 128.124 122.820 -0.847 0.000 2.469 90 A HA 0.814 5.134 4.320 -0.000 0.000 0.299 90 A C -2.009 175.235 177.584 -0.566 0.000 1.098 90 A CA -0.753 50.981 52.037 -0.506 0.000 0.737 90 A CB 1.436 20.297 19.000 -0.233 0.000 1.312 90 A HN 0.712 nan 8.150 nan 0.000 0.414 91 L N 1.757 122.798 121.223 -0.302 0.000 2.324 91 L HA 0.522 4.862 4.340 -0.000 0.000 0.274 91 L C 0.012 176.777 176.870 -0.174 0.000 1.012 91 L CA -0.308 54.387 54.840 -0.241 0.000 0.859 91 L CB 1.357 43.311 42.059 -0.175 0.000 1.224 91 L HN 0.678 nan 8.230 nan 0.000 0.429 92 V N 1.361 121.146 119.914 -0.215 0.000 2.994 92 V HA 0.810 4.930 4.120 -0.000 0.000 0.318 92 V C -2.572 173.379 176.094 -0.239 0.000 1.085 92 V CA -2.779 59.377 62.300 -0.241 0.000 0.998 92 V CB 1.653 33.279 31.823 -0.328 0.000 1.063 92 V HN 0.379 nan 8.190 nan 0.000 0.447 93 P HA 0.209 nan 4.420 nan 0.000 0.269 93 P C 1.079 178.253 177.300 -0.211 0.000 1.209 93 P CA -0.006 63.001 63.100 -0.154 0.000 0.776 93 P CB 0.808 32.435 31.700 -0.121 0.000 0.876 94 V N 3.151 122.967 119.914 -0.164 0.000 2.250 94 V HA -0.264 3.856 4.120 -0.000 0.000 0.250 94 V C 2.476 178.445 176.094 -0.209 0.000 1.060 94 V CA 2.835 65.022 62.300 -0.188 0.000 1.030 94 V CB -1.756 29.989 31.823 -0.130 0.000 0.643 94 V HN 0.855 nan 8.190 nan 0.000 0.445 95 G N -1.335 107.366 108.800 -0.165 0.000 2.448 95 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.218 95 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.218 95 G C 0.892 175.689 174.900 -0.170 0.000 1.135 95 G CA 0.725 45.735 45.100 -0.150 0.000 0.784 95 G HN 0.494 nan 8.290 nan 0.000 0.543 96 S N 0.279 115.860 115.700 -0.199 0.000 4.039 96 S HA -0.141 4.329 4.470 -0.000 0.000 0.484 96 S C 0.194 174.691 174.600 -0.171 0.000 1.094 96 S CA 0.433 58.509 58.200 -0.207 0.000 0.867 96 S CB 0.069 63.094 63.200 -0.292 0.000 0.695 96 S HN 0.507 nan 8.310 nan 0.000 0.468 97 E N 4.718 124.848 120.200 -0.116 0.000 2.212 97 E HA 0.602 4.952 4.350 -0.000 0.000 0.270 97 E C -2.363 174.201 176.600 -0.060 0.000 0.956 97 E CA -2.066 54.290 56.400 -0.073 0.000 0.825 97 E CB 0.844 30.507 29.700 -0.062 0.000 1.167 97 E HN 0.347 nan 8.360 nan 0.000 0.400 98 P HA 0.040 nan 4.420 nan 0.000 0.269 98 P C -0.475 176.797 177.300 -0.047 0.000 1.211 98 P CA 0.273 63.360 63.100 -0.023 0.000 0.781 98 P CB 0.612 32.310 31.700 -0.004 0.000 0.877 99 R N 0.758 121.226 120.500 -0.054 0.000 3.139 99 R HA 0.449 4.789 4.340 -0.000 0.000 0.218 99 R C 0.372 176.648 176.300 -0.041 0.000 1.637 99 R CA -1.029 55.031 56.100 -0.066 0.000 0.971 99 R CB 0.398 30.641 30.300 -0.095 0.000 2.211 99 R HN 0.390 nan 8.270 nan 0.000 0.535 100 R N 1.903 122.363 120.500 -0.067 0.000 2.623 100 R HA -0.014 4.326 4.340 -0.000 0.000 0.271 100 R C 0.471 176.837 176.300 0.110 0.000 1.043 100 R CA 0.287 56.361 56.100 -0.043 0.000 1.083 100 R CB -0.024 30.096 30.300 -0.299 0.000 0.974 100 R HN 0.712 nan 8.270 nan 0.000 0.436 101 N N 0.099 118.876 118.700 0.129 0.000 2.452 101 N HA 0.403 5.143 4.740 -0.000 0.000 0.296 101 N C 0.767 176.419 175.510 0.236 0.000 1.304 101 N CA -0.566 52.575 53.050 0.152 0.000 0.956 101 N CB 0.204 38.749 38.487 0.098 0.000 1.106 101 N HN 0.467 nan 8.380 nan 0.000 0.555 102 G N -0.635 108.269 108.800 0.174 0.000 2.611 102 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.301 102 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.301 102 G C 0.823 175.828 174.900 0.174 0.000 1.233 102 G CA 0.369 45.572 45.100 0.171 0.000 0.993 102 G HN 1.000 nan 8.290 nan 0.000 0.553 103 G N -1.149 107.743 108.800 0.154 0.000 2.708 103 G HA2 0.209 4.169 3.960 -0.000 0.000 0.210 103 G HA3 0.209 4.169 3.960 -0.000 0.000 0.210 103 G C 1.169 176.084 174.900 0.025 0.000 1.141 103 G CA 1.493 46.675 45.100 0.137 0.000 0.788 103 G HN 0.588 nan 8.290 nan 0.000 0.531 104 Y N -0.505 119.910 120.300 0.191 0.000 2.466 104 Y HA 0.326 4.876 4.550 0.000 0.000 0.272 104 Y C 1.673 177.643 175.900 0.117 0.000 1.169 104 Y CA -0.561 57.605 58.100 0.110 0.000 1.285 104 Y CB 0.186 38.686 38.460 0.067 0.000 1.078 104 Y HN 0.024 nan 8.280 nan 0.000 0.523 105 L N -0.439 120.906 121.223 0.204 0.000 4.367 105 L HA -0.378 3.962 4.340 -0.000 0.000 0.424 105 L C 1.492 178.400 176.870 0.064 0.000 1.152 105 L CA 0.848 55.760 54.840 0.119 0.000 0.974 105 L CB -2.047 40.085 42.059 0.121 0.000 2.012 105 L HN 0.490 nan 8.230 nan 0.000 0.922 106 G N -1.183 107.668 108.800 0.084 0.000 2.184 106 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.264 106 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.264 106 G C 0.536 175.404 174.900 -0.053 0.000 0.975 106 G CA 0.739 45.850 45.100 0.018 0.000 0.642 106 G HN 1.009 nan 8.290 nan 0.000 0.536 107 V N -4.358 115.492 119.914 -0.106 0.000 3.604 107 V HA 0.759 4.879 4.120 -0.000 0.000 0.277 107 V C 0.658 176.348 176.094 -0.672 0.000 1.399 107 V CA 0.150 62.211 62.300 -0.400 0.000 1.034 107 V CB -0.286 31.203 31.823 -0.557 0.000 0.824 107 V HN 0.289 nan 8.190 nan 0.000 0.439 108 F N 0.073 120.035 119.950 0.019 0.000 2.640 108 F HA 0.715 5.242 4.527 -0.000 0.000 0.324 108 F C 0.708 176.448 175.800 -0.099 0.000 1.077 108 F CA -0.934 57.056 58.000 -0.016 0.000 0.965 108 F CB 1.588 40.592 39.000 0.008 0.000 1.351 108 F HN -0.254 nan 8.300 nan 0.000 0.487 109 D N -0.749 119.677 120.400 0.043 0.000 2.479 109 D HA 0.131 4.771 4.640 -0.000 0.000 0.221 109 D C 0.071 176.162 176.300 -0.348 0.000 1.104 109 D CA 0.728 54.571 54.000 -0.261 0.000 0.849 109 D CB 1.060 41.768 40.800 -0.153 0.000 1.072 109 D HN 0.365 nan 8.370 nan 0.000 0.502 110 S N 0.109 115.763 115.700 -0.077 0.000 2.643 110 S HA 0.196 4.666 4.470 -0.000 0.000 0.270 110 S C -0.963 173.596 174.600 -0.068 0.000 1.166 110 S CA -0.643 57.559 58.200 0.003 0.000 0.815 110 S CB 1.580 64.763 63.200 -0.028 0.000 1.139 110 S HN -0.084 nan 8.310 nan 0.000 0.472 111 D N 0.681 121.020 120.400 -0.101 0.000 2.342 111 D HA 0.166 4.806 4.640 -0.000 0.000 0.221 111 D C 0.116 176.379 176.300 -0.063 0.000 1.101 111 D CA 0.034 53.911 54.000 -0.205 0.000 0.837 111 D CB 0.030 40.754 40.800 -0.127 0.000 0.938 111 D HN 0.273 nan 8.370 nan 0.000 0.508 112 V N 1.694 121.593 119.914 -0.025 0.000 2.394 112 V HA 0.138 4.258 4.120 -0.000 0.000 0.282 112 V C -0.328 175.781 176.094 0.026 0.000 1.031 112 V CA -1.234 61.082 62.300 0.026 0.000 0.881 112 V CB 0.870 32.715 31.823 0.037 0.000 0.982 112 V HN 0.098 nan 8.190 nan 0.000 0.451 113 Y N 4.999 125.270 120.300 -0.048 0.000 2.810 113 Y HA 0.102 4.652 4.550 -0.000 0.000 0.332 113 Y C 0.467 176.358 175.900 -0.016 0.000 1.243 113 Y CA 0.768 58.842 58.100 -0.043 0.000 1.537 113 Y CB 0.243 38.685 38.460 -0.029 0.000 1.265 113 Y HN 0.764 nan 8.280 nan 0.000 0.572 114 N N 5.192 123.505 118.700 -0.645 0.000 2.640 114 N HA 0.062 4.802 4.740 -0.000 0.000 0.262 114 N C 0.114 175.251 175.510 -0.622 0.000 1.174 114 N CA -0.437 52.341 53.050 -0.453 0.000 0.791 114 N CB 0.275 38.645 38.487 -0.195 0.000 1.279 114 N HN 0.831 nan 8.380 nan 0.000 0.535 115 N N 1.386 119.672 118.700 -0.691 0.000 2.132 115 N HA -0.223 4.517 4.740 -0.000 0.000 0.191 115 N C 1.333 176.745 175.510 -0.163 0.000 1.015 115 N CA 2.204 55.031 53.050 -0.373 0.000 0.864 115 N CB 0.163 38.633 38.487 -0.028 0.000 1.006 115 N HN 0.513 nan 8.380 nan 0.000 0.430 116 S N -1.300 114.325 115.700 -0.125 0.000 2.547 116 S HA 0.056 4.526 4.470 -0.000 0.000 0.235 116 S C 1.778 176.337 174.600 -0.068 0.000 0.980 116 S CA 0.592 58.751 58.200 -0.069 0.000 0.941 116 S CB -0.388 62.781 63.200 -0.053 0.000 0.763 116 S HN 0.443 nan 8.310 nan 0.000 0.532 117 A N 0.759 123.529 122.820 -0.085 0.000 2.067 117 A HA 0.107 4.427 4.320 -0.000 0.000 0.217 117 A C 1.189 178.748 177.584 -0.042 0.000 1.156 117 A CA 0.572 52.581 52.037 -0.047 0.000 0.683 117 A CB -0.466 18.545 19.000 0.020 0.000 0.808 117 A HN 0.525 nan 8.150 nan 0.000 0.455 118 Q N 0.135 119.917 119.800 -0.030 0.000 2.416 118 Q HA -0.157 4.183 4.340 -0.000 0.000 0.319 118 Q C -0.821 175.171 176.000 -0.014 0.000 1.318 118 Q CA 1.448 57.246 55.803 -0.007 0.000 0.915 118 Q CB -2.439 26.292 28.738 -0.013 0.000 1.184 118 Q HN 0.574 nan 8.270 nan 0.000 0.444 119 T N -0.660 113.909 114.554 0.025 0.000 2.916 119 T HA 0.638 4.988 4.350 -0.000 0.000 0.298 119 T C -0.356 174.436 174.700 0.152 0.000 1.031 119 T CA -0.513 61.581 62.100 -0.010 0.000 0.993 119 T CB 2.543 71.274 68.868 -0.229 0.000 1.045 119 T HN 0.033 nan 8.240 nan 0.000 0.454 120 V N 1.951 121.932 119.914 0.112 0.000 2.656 120 V HA 0.949 5.068 4.120 -0.000 0.000 0.307 120 V C -0.403 175.801 176.094 0.182 0.000 1.051 120 V CA -0.608 61.818 62.300 0.210 0.000 0.893 120 V CB 1.695 33.626 31.823 0.180 0.000 0.999 120 V HN 1.161 nan 8.190 nan 0.000 0.426 121 A N 3.714 126.699 122.820 0.274 0.000 2.587 121 A HA 0.916 5.236 4.320 -0.000 0.000 0.293 121 A C -1.599 176.139 177.584 0.257 0.000 1.087 121 A CA -0.582 51.595 52.037 0.233 0.000 0.692 121 A CB 2.240 21.366 19.000 0.210 0.000 1.291 121 A HN 0.652 nan 8.150 nan 0.000 0.407 122 V N 2.184 122.264 119.914 0.277 0.000 2.407 122 V HA 0.416 4.536 4.120 -0.000 0.000 0.291 122 V C -0.235 175.858 176.094 -0.001 0.000 1.018 122 V CA -0.355 62.039 62.300 0.156 0.000 0.842 122 V CB 1.192 33.187 31.823 0.286 0.000 0.996 122 V HN 1.017 nan 8.190 nan 0.000 0.426 123 E N 4.127 124.204 120.200 -0.206 0.000 2.227 123 E HA 0.693 5.043 4.350 -0.000 0.000 0.268 123 E C -1.507 174.623 176.600 -0.785 0.000 0.990 123 E CA -0.751 55.495 56.400 -0.256 0.000 0.856 123 E CB 1.737 31.415 29.700 -0.037 0.000 1.159 123 E HN 0.415 nan 8.360 nan 0.000 0.401 124 F N 0.990 120.952 119.950 0.020 0.000 2.564 124 F HA 0.204 4.731 4.527 -0.000 0.000 0.361 124 F C -0.351 175.552 175.800 0.171 0.000 1.161 124 F CA -0.977 56.994 58.000 -0.047 0.000 1.198 124 F CB 1.029 39.914 39.000 -0.193 0.000 1.424 124 F HN 0.412 nan 8.300 nan 0.000 0.517 125 D N 1.641 122.066 120.400 0.041 0.000 2.338 125 D HA 0.063 4.703 4.640 -0.000 0.000 0.255 125 D C 1.205 177.543 176.300 0.063 0.000 1.237 125 D CA 0.309 54.280 54.000 -0.048 0.000 0.883 125 D CB 1.255 41.735 40.800 -0.534 0.000 1.087 125 D HN 0.539 nan 8.370 nan 0.000 0.485 126 T N 1.184 115.826 114.554 0.147 0.000 3.086 126 T HA 0.213 4.563 4.350 -0.000 0.000 0.250 126 T C 0.540 175.311 174.700 0.119 0.000 1.074 126 T CA -0.423 61.714 62.100 0.062 0.000 0.988 126 T CB 0.160 69.065 68.868 0.062 0.000 0.988 126 T HN 0.204 nan 8.240 nan 0.000 0.530 127 L N 0.844 122.156 121.223 0.148 0.000 2.476 127 L HA 0.629 4.969 4.340 -0.000 0.000 0.269 127 L C -0.610 176.337 176.870 0.128 0.000 0.965 127 L CA -0.506 54.423 54.840 0.147 0.000 0.845 127 L CB 2.392 44.541 42.059 0.149 0.000 1.259 127 L HN -0.009 nan 8.230 nan 0.000 0.403 128 S N 3.352 119.107 115.700 0.092 0.000 2.455 128 S HA 0.375 4.845 4.470 -0.000 0.000 0.278 128 S C -0.274 174.249 174.600 -0.128 0.000 1.216 128 S CA -0.252 57.966 58.200 0.029 0.000 1.055 128 S CB -0.318 62.887 63.200 0.008 0.000 0.939 128 S HN 0.717 nan 8.310 nan 0.000 0.494 129 N N 2.777 121.299 118.700 -0.298 0.000 2.439 129 N HA 0.175 4.914 4.740 -0.000 0.000 0.249 129 N C 1.126 176.221 175.510 -0.692 0.000 1.003 129 N CA -0.420 52.260 53.050 -0.617 0.000 0.942 129 N CB 1.402 39.205 38.487 -1.140 0.000 1.115 129 N HN 0.525 nan 8.380 nan 0.000 0.505 130 S N 1.125 116.559 115.700 -0.443 0.000 2.389 130 S HA -0.259 4.210 4.470 -0.000 0.000 0.231 130 S C 2.104 176.501 174.600 -0.338 0.000 1.052 130 S CA 1.393 59.405 58.200 -0.315 0.000 1.053 130 S CB -0.797 62.278 63.200 -0.208 0.000 0.886 130 S HN 0.724 nan 8.310 nan 0.000 0.456 131 G N 0.595 109.108 108.800 -0.477 0.000 2.462 131 G HA2 -0.069 3.890 3.960 -0.000 0.000 0.220 131 G HA3 -0.069 3.890 3.960 -0.000 0.000 0.220 131 G C 0.988 175.848 174.900 -0.067 0.000 1.121 131 G CA 0.991 45.934 45.100 -0.263 0.000 0.758 131 G HN 0.922 nan 8.290 nan 0.000 0.559 132 W N -1.601 119.678 121.300 -0.035 0.000 1.583 132 W HA 0.460 5.120 4.660 -0.000 0.000 0.214 132 W C -0.958 175.531 176.519 -0.049 0.000 0.808 132 W CA -0.954 56.369 57.345 -0.037 0.000 0.964 132 W CB 0.251 29.688 29.460 -0.037 0.000 0.909 132 W HN -0.243 nan 8.180 nan 0.000 0.503 133 D N 2.786 123.057 120.400 -0.215 0.000 2.253 133 D HA 0.369 5.009 4.640 -0.000 0.000 0.249 133 D C -1.994 174.198 176.300 -0.180 0.000 1.049 133 D CA -1.442 52.495 54.000 -0.106 0.000 0.929 133 D CB 1.316 42.048 40.800 -0.113 0.000 1.176 133 D HN -0.224 nan 8.370 nan 0.000 0.437 134 P HA 0.093 nan 4.420 nan 0.000 0.274 134 P C 0.811 178.005 177.300 -0.177 0.000 1.256 134 P CA -0.368 62.587 63.100 -0.240 0.000 0.795 134 P CB 0.596 32.105 31.700 -0.318 0.000 1.038 135 S N -0.525 115.118 115.700 -0.096 0.000 2.374 135 S HA -0.125 4.345 4.470 -0.000 0.000 0.227 135 S C 1.109 175.702 174.600 -0.011 0.000 1.037 135 S CA 1.328 59.499 58.200 -0.048 0.000 1.024 135 S CB -0.609 62.575 63.200 -0.026 0.000 0.861 135 S HN 0.459 nan 8.310 nan 0.000 0.456 136 M N -0.706 118.904 119.600 0.016 0.000 2.758 136 M HA 0.551 5.030 4.480 -0.000 0.000 0.281 136 M C -0.435 175.991 176.300 0.210 0.000 1.082 136 M CA -0.932 54.412 55.300 0.073 0.000 0.866 136 M CB 0.421 33.050 32.600 0.049 0.000 1.662 136 M HN -0.341 nan 8.290 nan 0.000 0.515 137 K N 1.849 122.326 120.400 0.129 0.000 2.401 137 K HA 0.167 4.487 4.320 -0.000 0.000 0.278 137 K C -0.773 176.011 176.600 0.306 0.000 1.018 137 K CA 0.289 56.647 56.287 0.118 0.000 0.981 137 K CB 0.137 32.485 32.500 -0.254 0.000 0.933 137 K HN 0.653 nan 8.250 nan 0.000 0.477 138 H N 0.626 119.851 119.070 0.258 0.000 2.966 138 H HA 0.454 5.010 4.556 -0.000 0.000 0.330 138 H C -0.917 174.553 175.328 0.236 0.000 1.292 138 H CA -1.050 55.154 56.048 0.260 0.000 1.127 138 H CB 0.746 30.588 29.762 0.134 0.000 1.863 138 H HN 0.325 nan 8.280 nan 0.000 0.543 139 I N 0.585 121.209 120.570 0.091 0.000 2.404 139 I HA 0.595 4.765 4.170 -0.000 0.000 0.293 139 I C 0.304 176.382 176.117 -0.065 0.000 0.992 139 I CA -0.457 60.709 61.300 -0.223 0.000 1.149 139 I CB 2.010 39.847 38.000 -0.271 0.000 1.315 139 I HN 0.809 nan 8.210 nan 0.000 0.446 140 G N 5.870 114.587 108.800 -0.140 0.000 2.660 140 G HA2 0.722 4.682 3.960 -0.000 0.000 0.294 140 G HA3 0.722 4.682 3.960 -0.000 0.000 0.294 140 G C -1.308 173.584 174.900 -0.013 0.000 1.369 140 G CA -0.529 44.580 45.100 0.015 0.000 0.912 140 G HN 0.437 nan 8.290 nan 0.000 0.479 141 I N 1.748 122.344 120.570 0.043 0.000 2.328 141 I HA 0.245 4.415 4.170 -0.000 0.000 0.287 141 I C -0.964 175.200 176.117 0.079 0.000 1.012 141 I CA -0.700 60.646 61.300 0.078 0.000 1.195 141 I CB 1.581 39.636 38.000 0.092 0.000 1.350 141 I HN 0.210 nan 8.210 nan 0.000 0.464 142 D N 6.804 127.266 120.400 0.104 0.000 2.233 142 D HA 0.338 4.977 4.640 -0.000 0.000 0.240 142 D C -0.423 175.949 176.300 0.119 0.000 1.074 142 D CA -0.209 53.816 54.000 0.042 0.000 0.838 142 D CB 2.569 43.378 40.800 0.014 0.000 1.124 142 D HN 0.048 nan 8.370 nan 0.000 0.475 143 V N 3.814 123.762 119.914 0.057 0.000 2.289 143 V HA 0.200 4.320 4.120 -0.000 0.000 0.272 143 V C 0.227 176.411 176.094 0.151 0.000 1.026 143 V CA -0.809 61.587 62.300 0.161 0.000 0.807 143 V CB 0.102 32.033 31.823 0.180 0.000 1.044 143 V HN 0.560 nan 8.190 nan 0.000 0.443 144 N N 1.870 120.669 118.700 0.165 0.000 2.776 144 N HA -0.170 4.570 4.740 -0.000 0.000 0.249 144 N C -0.045 175.323 175.510 -0.236 0.000 1.111 144 N CA 1.512 54.597 53.050 0.059 0.000 0.711 144 N CB -0.690 37.655 38.487 -0.237 0.000 1.065 144 N HN 0.951 nan 8.380 nan 0.000 0.556 145 S N -1.066 114.178 115.700 -0.760 0.000 2.608 145 S HA 0.371 4.841 4.470 -0.000 0.000 0.285 145 S C 0.207 174.079 174.600 -1.213 0.000 1.108 145 S CA -0.684 57.053 58.200 -0.771 0.000 0.858 145 S CB 0.590 63.625 63.200 -0.275 0.000 1.077 145 S HN 0.006 nan 8.310 nan 0.000 0.450 146 I N 2.546 122.552 120.570 -0.939 0.000 3.291 146 I HA 0.299 4.469 4.170 -0.000 0.000 0.279 146 I C 0.940 176.710 176.117 -0.578 0.000 1.294 146 I CA 0.843 61.680 61.300 -0.770 0.000 1.428 146 I CB -0.255 37.268 38.000 -0.795 0.000 1.070 146 I HN 0.591 nan 8.210 nan 0.000 0.478 147 K N 1.619 121.761 120.400 -0.429 0.000 2.219 147 K HA 0.201 4.521 4.320 -0.000 0.000 0.280 147 K C -0.131 176.427 176.600 -0.071 0.000 1.104 147 K CA -0.178 56.029 56.287 -0.134 0.000 0.925 147 K CB 0.327 32.806 32.500 -0.035 0.000 1.261 147 K HN 0.160 nan 8.250 nan 0.000 0.445 148 S N 3.769 119.470 115.700 0.002 0.000 2.558 148 S HA -0.066 4.404 4.470 -0.000 0.000 0.291 148 S C 1.523 176.139 174.600 0.026 0.000 1.306 148 S CA -0.235 57.981 58.200 0.026 0.000 1.056 148 S CB 0.214 63.469 63.200 0.092 0.000 0.836 148 S HN 0.694 nan 8.310 nan 0.000 0.504 149 I N -1.009 119.577 120.570 0.026 0.000 3.564 149 I HA 0.502 4.672 4.170 -0.000 0.000 0.294 149 I C 0.585 176.720 176.117 0.031 0.000 1.289 149 I CA -0.023 61.291 61.300 0.024 0.000 1.325 149 I CB -0.314 37.701 38.000 0.026 0.000 1.039 149 I HN 0.546 nan 8.210 nan 0.000 0.474 150 A N 0.707 123.552 122.820 0.043 0.000 2.573 150 A HA 0.666 4.986 4.320 -0.000 0.000 0.299 150 A C -0.226 177.395 177.584 0.062 0.000 1.060 150 A CA 0.011 52.075 52.037 0.045 0.000 0.736 150 A CB 0.643 19.669 19.000 0.043 0.000 1.280 150 A HN 0.316 nan 8.150 nan 0.000 0.401 151 T N -1.881 112.712 114.554 0.066 0.000 2.812 151 T HA 0.865 5.215 4.350 -0.000 0.000 0.294 151 T C -1.164 173.595 174.700 0.099 0.000 1.159 151 T CA -0.683 61.478 62.100 0.101 0.000 1.008 151 T CB 1.458 70.395 68.868 0.114 0.000 1.289 151 T HN 1.978 nan 8.240 nan 0.000 0.514 152 V N 0.356 120.355 119.914 0.141 0.000 3.000 152 V HA 0.565 4.685 4.120 -0.000 0.000 0.300 152 V C -0.351 175.867 176.094 0.207 0.000 1.251 152 V CA -0.673 61.718 62.300 0.153 0.000 0.972 152 V CB 2.548 34.461 31.823 0.149 0.000 1.065 152 V HN 1.219 nan 8.190 nan 0.000 0.431 153 S N 4.238 120.061 115.700 0.205 0.000 2.568 153 S HA 0.335 4.805 4.470 -0.000 0.000 0.282 153 S C -1.111 173.633 174.600 0.240 0.000 1.338 153 S CA 0.162 58.493 58.200 0.218 0.000 1.045 153 S CB 0.440 63.749 63.200 0.181 0.000 0.873 153 S HN 0.768 nan 8.310 nan 0.000 0.516 154 W N 3.148 124.390 121.300 -0.096 0.000 3.042 154 W HA 0.372 5.031 4.660 -0.000 0.000 0.337 154 W C -1.690 174.687 176.519 -0.236 0.000 1.086 154 W CA -1.037 56.044 57.345 -0.442 0.000 1.236 154 W CB 0.947 30.162 29.460 -0.409 0.000 1.381 154 W HN 0.460 nan 8.180 nan 0.000 0.472 155 D N 6.259 126.504 120.400 -0.259 0.000 2.479 155 D HA 0.094 4.733 4.640 -0.000 0.000 0.218 155 D C -0.452 175.554 176.300 -0.490 0.000 1.131 155 D CA -0.350 53.504 54.000 -0.244 0.000 0.916 155 D CB 0.533 41.403 40.800 0.117 0.000 1.022 155 D HN 0.482 nan 8.370 nan 0.000 0.515 156 L N 3.037 123.623 121.223 -1.061 0.000 2.534 156 L HA 0.216 4.556 4.340 -0.000 0.000 0.271 156 L C -0.337 176.230 176.870 -0.505 0.000 1.178 156 L CA -0.351 53.928 54.840 -0.936 0.000 0.907 156 L CB 0.459 41.692 42.059 -1.376 0.000 1.164 156 L HN 0.291 nan 8.230 nan 0.000 0.482 157 A N 4.804 127.316 122.820 -0.514 0.000 2.391 157 A HA 0.291 4.611 4.320 -0.000 0.000 0.316 157 A C 0.209 177.672 177.584 -0.200 0.000 1.381 157 A CA -0.579 51.204 52.037 -0.423 0.000 0.998 157 A CB -0.689 17.907 19.000 -0.674 0.000 1.147 157 A HN 0.848 nan 8.150 nan 0.000 0.545 158 N N 2.092 120.745 118.700 -0.077 0.000 2.359 158 N HA 0.247 4.987 4.740 -0.000 0.000 0.261 158 N C 1.403 176.946 175.510 0.056 0.000 1.267 158 N CA 1.935 55.034 53.050 0.082 0.000 0.864 158 N CB 0.267 38.907 38.487 0.255 0.000 1.063 158 N HN 1.199 nan 8.380 nan 0.000 0.474 159 G N 1.975 110.820 108.800 0.076 0.000 2.189 159 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.267 159 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.267 159 G C 0.011 174.944 174.900 0.055 0.000 0.975 159 G CA 0.548 45.681 45.100 0.056 0.000 0.644 159 G HN 0.633 nan 8.290 nan 0.000 0.537 160 E N 0.302 120.540 120.200 0.063 0.000 2.191 160 E HA 0.434 4.784 4.350 -0.000 0.000 0.274 160 E C 0.384 177.096 176.600 0.186 0.000 0.948 160 E CA -0.730 55.727 56.400 0.095 0.000 0.802 160 E CB 0.649 30.382 29.700 0.055 0.000 1.137 160 E HN 0.439 nan 8.360 nan 0.000 0.397 161 N N 0.760 119.554 118.700 0.156 0.000 2.407 161 N HA 0.158 4.898 4.740 -0.000 0.000 0.250 161 N C -1.017 174.587 175.510 0.156 0.000 1.236 161 N CA -0.026 53.102 53.050 0.130 0.000 0.879 161 N CB 0.539 39.073 38.487 0.079 0.000 1.088 161 N HN 0.334 nan 8.380 nan 0.000 0.450 162 A N 2.281 125.102 122.820 0.001 0.000 2.319 162 A HA 0.277 4.597 4.320 -0.000 0.000 0.310 162 A C -0.638 176.794 177.584 -0.253 0.000 1.152 162 A CA -0.674 51.215 52.037 -0.246 0.000 0.783 162 A CB 0.761 19.570 19.000 -0.319 0.000 1.184 162 A HN 0.659 nan 8.150 nan 0.000 0.474 163 E N 2.417 122.464 120.200 -0.255 0.000 2.073 163 E HA 0.423 4.773 4.350 -0.000 0.000 0.269 163 E C -1.063 175.332 176.600 -0.342 0.000 0.917 163 E CA -0.145 56.111 56.400 -0.240 0.000 0.757 163 E CB 1.311 30.936 29.700 -0.125 0.000 1.111 163 E HN 0.622 nan 8.360 nan 0.000 0.410 164 I N 3.087 123.319 120.570 -0.563 0.000 2.498 164 I HA 0.324 4.494 4.170 -0.000 0.000 0.301 164 I C -0.681 175.143 176.117 -0.489 0.000 0.984 164 I CA -0.836 60.075 61.300 -0.649 0.000 1.204 164 I CB 1.089 38.375 38.000 -1.190 0.000 1.362 164 I HN 0.345 nan 8.210 nan 0.000 0.471 165 L N 7.296 128.362 121.223 -0.261 0.000 2.476 165 L HA 0.648 4.988 4.340 -0.000 0.000 0.269 165 L C -1.433 175.411 176.870 -0.045 0.000 0.965 165 L CA 0.021 54.782 54.840 -0.132 0.000 0.845 165 L CB 1.234 43.238 42.059 -0.091 0.000 1.259 165 L HN 0.431 nan 8.230 nan 0.000 0.403 166 I N 3.863 124.442 120.570 0.015 0.000 2.509 166 I HA 0.735 4.905 4.170 -0.000 0.000 0.293 166 I C -0.322 175.816 176.117 0.034 0.000 1.020 166 I CA -0.372 60.978 61.300 0.084 0.000 1.088 166 I CB 2.412 40.543 38.000 0.218 0.000 1.267 166 I HN 0.737 nan 8.210 nan 0.000 0.430 167 T N 1.613 116.117 114.554 -0.083 0.000 2.900 167 T HA 0.549 4.899 4.350 -0.000 0.000 0.303 167 T C -1.450 172.976 174.700 -0.457 0.000 1.142 167 T CA -0.795 61.147 62.100 -0.264 0.000 1.007 167 T CB 1.899 70.650 68.868 -0.195 0.000 1.156 167 T HN 0.429 nan 8.240 nan 0.000 0.490 168 Y N 2.393 122.138 120.300 -0.925 0.000 2.346 168 Y HA 0.602 5.151 4.550 -0.000 0.000 0.332 168 Y C -0.869 174.709 175.900 -0.537 0.000 0.985 168 Y CA -1.122 56.459 58.100 -0.865 0.000 1.112 168 Y CB 1.668 39.247 38.460 -1.468 0.000 1.170 168 Y HN 0.848 nan 8.280 nan 0.000 0.447 169 N N 4.525 122.660 118.700 -0.942 0.000 2.501 169 N HA 0.314 5.054 4.740 -0.000 0.000 0.245 169 N C 0.334 175.419 175.510 -0.708 0.000 0.974 169 N CA 0.455 53.142 53.050 -0.606 0.000 0.941 169 N CB 1.744 39.995 38.487 -0.392 0.000 1.122 169 N HN 0.896 nan 8.380 nan 0.000 0.507 170 A N 3.632 126.216 122.820 -0.393 0.000 2.019 170 A HA -0.055 4.265 4.320 -0.000 0.000 0.219 170 A C 2.007 179.515 177.584 -0.126 0.000 1.164 170 A CA 1.778 53.723 52.037 -0.153 0.000 0.644 170 A CB -0.501 18.545 19.000 0.076 0.000 0.805 170 A HN 0.720 nan 8.150 nan 0.000 0.449 171 A N -0.404 122.333 122.820 -0.138 0.000 1.898 171 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 171 A C 2.300 179.819 177.584 -0.107 0.000 1.181 171 A CA 2.333 54.312 52.037 -0.095 0.000 0.620 171 A CB -0.923 18.026 19.000 -0.086 0.000 0.819 171 A HN 0.778 nan 8.150 nan 0.000 0.442 172 T N -5.796 108.659 114.554 -0.164 0.000 3.040 172 T HA 0.277 4.627 4.350 -0.000 0.000 0.250 172 T C 0.733 175.336 174.700 -0.161 0.000 1.058 172 T CA 0.909 62.924 62.100 -0.143 0.000 0.988 172 T CB 0.138 68.919 68.868 -0.144 0.000 0.993 172 T HN 0.504 nan 8.240 nan 0.000 0.519 173 S N -0.044 115.503 115.700 -0.255 0.000 3.476 173 S HA -0.125 4.345 4.470 -0.000 0.000 0.309 173 S C -0.166 174.301 174.600 -0.223 0.000 1.222 173 S CA 0.280 58.356 58.200 -0.207 0.000 0.922 173 S CB -1.716 61.486 63.200 0.003 0.000 1.023 173 S HN 0.633 nan 8.310 nan 0.000 0.591 174 L N 1.579 122.589 121.223 -0.355 0.000 2.276 174 L HA 0.643 4.983 4.340 -0.000 0.000 0.286 174 L C -0.123 176.605 176.870 -0.236 0.000 1.061 174 L CA 0.059 54.773 54.840 -0.211 0.000 0.807 174 L CB 1.136 43.095 42.059 -0.168 0.000 1.177 174 L HN 0.404 nan 8.230 nan 0.000 0.429 175 L N 5.848 127.070 121.223 -0.001 0.000 2.282 175 L HA 0.655 4.995 4.340 -0.000 0.000 0.288 175 L C -1.194 175.688 176.870 0.021 0.000 1.033 175 L CA -0.522 54.368 54.840 0.084 0.000 0.807 175 L CB 1.396 43.603 42.059 0.248 0.000 1.209 175 L HN 0.387 nan 8.230 nan 0.000 0.423 176 V N 4.371 124.273 119.914 -0.019 0.000 2.588 176 V HA 0.795 4.915 4.120 -0.000 0.000 0.304 176 V C -0.187 175.921 176.094 0.022 0.000 1.042 176 V CA -0.504 61.791 62.300 -0.008 0.000 0.877 176 V CB 1.615 33.411 31.823 -0.046 0.000 0.996 176 V HN 0.868 nan 8.190 nan 0.000 0.425 177 A N 3.392 126.238 122.820 0.043 0.000 2.401 177 A HA 1.019 5.339 4.320 -0.000 0.000 0.310 177 A C -0.325 177.288 177.584 0.048 0.000 1.075 177 A CA -0.287 51.791 52.037 0.068 0.000 0.746 177 A CB 2.041 21.100 19.000 0.098 0.000 1.277 177 A HN 1.357 nan 8.150 nan 0.000 0.425 178 S N 0.904 116.627 115.700 0.038 0.000 2.537 178 S HA 0.726 5.196 4.470 -0.000 0.000 0.270 178 S C -1.294 173.292 174.600 -0.025 0.000 1.142 178 S CA -0.582 57.632 58.200 0.023 0.000 0.870 178 S CB 1.036 64.235 63.200 -0.000 0.000 1.112 178 S HN 1.568 nan 8.310 nan 0.000 0.466 179 L N 2.174 123.396 121.223 -0.002 0.000 2.388 179 L HA 0.947 5.287 4.340 -0.000 0.000 0.264 179 L C -1.803 175.059 176.870 -0.014 0.000 0.998 179 L CA -0.772 54.003 54.840 -0.107 0.000 0.817 179 L CB 1.971 43.885 42.059 -0.241 0.000 1.338 179 L HN 0.749 nan 8.230 nan 0.000 0.414 180 V N 2.466 122.309 119.914 -0.119 0.000 2.733 180 V HA 0.336 4.456 4.120 -0.000 0.000 0.306 180 V C -1.266 174.776 176.094 -0.087 0.000 1.084 180 V CA -0.495 61.781 62.300 -0.040 0.000 0.905 180 V CB 1.919 33.719 31.823 -0.037 0.000 1.010 180 V HN 0.730 nan 8.190 nan 0.000 0.424 181 H N 6.378 125.525 119.070 0.127 0.000 2.700 181 H HA 0.285 4.841 4.556 -0.000 0.000 0.269 181 H C -1.573 173.798 175.328 0.072 0.000 1.222 181 H CA -1.725 54.393 56.048 0.117 0.000 1.254 181 H CB 1.638 31.510 29.762 0.183 0.000 1.413 181 H HN 0.446 nan 8.280 nan 0.000 0.507 182 P HA -0.257 nan 4.420 nan 0.000 0.217 182 P C 1.482 178.834 177.300 0.087 0.000 1.151 182 P CA 1.515 64.666 63.100 0.085 0.000 0.849 182 P CB 0.340 32.074 31.700 0.057 0.000 0.787 183 S N 0.543 116.305 115.700 0.104 0.000 2.370 183 S HA -0.135 4.334 4.470 -0.000 0.000 0.226 183 S C 1.821 176.458 174.600 0.062 0.000 1.033 183 S CA 0.917 59.161 58.200 0.073 0.000 1.011 183 S CB -0.867 62.373 63.200 0.068 0.000 0.852 183 S HN 0.186 nan 8.310 nan 0.000 0.457 184 R N 0.710 121.261 120.500 0.086 0.000 2.362 184 R HA 0.323 4.663 4.340 -0.000 0.000 0.227 184 R C 0.074 176.414 176.300 0.067 0.000 0.905 184 R CA 0.022 56.162 56.100 0.066 0.000 1.067 184 R CB -0.214 30.124 30.300 0.063 0.000 1.078 184 R HN 0.397 nan 8.270 nan 0.000 0.516 185 R N 0.984 121.528 120.500 0.073 0.000 3.641 185 R HA -0.134 4.206 4.340 -0.000 0.000 0.286 185 R C -0.227 176.091 176.300 0.030 0.000 1.153 185 R CA 1.249 57.376 56.100 0.044 0.000 0.775 185 R CB -2.386 27.928 30.300 0.023 0.000 1.215 185 R HN 0.441 nan 8.270 nan 0.000 0.474 186 T N -2.146 112.450 114.554 0.071 0.000 2.902 186 T HA 0.697 5.047 4.350 -0.000 0.000 0.283 186 T C 0.158 174.828 174.700 -0.050 0.000 1.009 186 T CA -0.142 61.958 62.100 0.000 0.000 1.051 186 T CB 2.261 71.192 68.868 0.105 0.000 0.999 186 T HN 0.239 nan 8.240 nan 0.000 0.474 187 S N 0.966 116.475 115.700 -0.318 0.000 2.541 187 S HA 0.713 5.183 4.470 -0.000 0.000 0.271 187 S C -1.862 172.408 174.600 -0.549 0.000 1.133 187 S CA -1.021 57.026 58.200 -0.255 0.000 0.876 187 S CB 0.857 63.993 63.200 -0.108 0.000 1.105 187 S HN 0.765 nan 8.310 nan 0.000 0.470 188 Y N 0.527 120.849 120.300 0.036 0.000 2.545 188 Y HA 0.813 5.363 4.550 -0.000 0.000 0.348 188 Y C -0.326 175.579 175.900 0.009 0.000 1.002 188 Y CA -1.148 56.977 58.100 0.043 0.000 1.039 188 Y CB 1.700 40.204 38.460 0.074 0.000 1.271 188 Y HN 0.909 nan 8.280 nan 0.000 0.467 189 I N 2.680 123.345 120.570 0.159 0.000 2.827 189 I HA 0.683 4.853 4.170 -0.000 0.000 0.298 189 I C -2.136 174.029 176.117 0.081 0.000 1.235 189 I CA -1.015 60.336 61.300 0.086 0.000 1.021 189 I CB 2.392 40.415 38.000 0.038 0.000 1.259 189 I HN 0.658 nan 8.210 nan 0.000 0.427 190 L N 6.166 127.423 121.223 0.056 0.000 2.506 190 L HA 0.820 5.160 4.340 -0.000 0.000 0.257 190 L C -1.608 175.282 176.870 0.034 0.000 0.964 190 L CA 0.136 55.005 54.840 0.049 0.000 0.836 190 L CB 2.314 44.402 42.059 0.049 0.000 1.384 190 L HN 0.667 nan 8.230 nan 0.000 0.410 191 S N 1.896 117.614 115.700 0.030 0.000 2.537 191 S HA 0.910 5.380 4.470 -0.000 0.000 0.270 191 S C -1.164 173.451 174.600 0.025 0.000 1.142 191 S CA -0.625 57.587 58.200 0.021 0.000 0.870 191 S CB 2.003 65.202 63.200 -0.001 0.000 1.112 191 S HN 0.866 nan 8.310 nan 0.000 0.466 192 E N 0.572 120.792 120.200 0.033 0.000 2.380 192 E HA 0.442 4.792 4.350 -0.000 0.000 0.281 192 E C -1.246 175.384 176.600 0.050 0.000 0.999 192 E CA -0.517 55.906 56.400 0.038 0.000 0.800 192 E CB 1.824 31.554 29.700 0.051 0.000 1.228 192 E HN 0.778 nan 8.360 nan 0.000 0.436 193 R N 2.073 122.596 120.500 0.039 0.000 2.389 193 R HA 0.563 4.903 4.340 -0.000 0.000 0.295 193 R C -1.165 175.192 176.300 0.094 0.000 1.075 193 R CA -0.196 55.934 56.100 0.050 0.000 1.005 193 R CB 0.551 30.864 30.300 0.022 0.000 0.987 193 R HN 0.259 nan 8.270 nan 0.000 0.452 194 V N 4.236 124.250 119.914 0.167 0.000 2.525 194 V HA 0.129 4.249 4.120 -0.000 0.000 0.299 194 V C -0.884 175.327 176.094 0.195 0.000 1.034 194 V CA -0.832 61.578 62.300 0.183 0.000 0.863 194 V CB 1.741 33.698 31.823 0.224 0.000 0.999 194 V HN 0.806 nan 8.190 nan 0.000 0.423 195 D N 3.701 124.167 120.400 0.110 0.000 2.558 195 D HA 0.213 4.853 4.640 -0.000 0.000 0.221 195 D C 1.036 177.356 176.300 0.034 0.000 1.143 195 D CA -0.021 54.023 54.000 0.074 0.000 1.010 195 D CB 0.506 41.327 40.800 0.034 0.000 1.068 195 D HN 0.508 nan 8.370 nan 0.000 0.511 196 I N 1.647 122.230 120.570 0.021 0.000 2.194 196 I HA -0.321 3.849 4.170 -0.000 0.000 0.246 196 I C 2.251 178.283 176.117 -0.141 0.000 1.093 196 I CA 1.788 63.051 61.300 -0.061 0.000 1.355 196 I CB 0.020 37.901 38.000 -0.198 0.000 1.046 196 I HN 0.485 nan 8.210 nan 0.000 0.413 197 T N -2.428 111.938 114.554 -0.313 0.000 3.025 197 T HA -0.184 4.166 4.350 -0.000 0.000 0.270 197 T C 1.637 176.135 174.700 -0.338 0.000 1.126 197 T CA 1.469 63.128 62.100 -0.735 0.000 1.105 197 T CB -0.537 67.895 68.868 -0.727 0.000 0.884 197 T HN 0.481 nan 8.240 nan 0.000 0.522 198 N N 0.333 118.958 118.700 -0.124 0.000 2.368 198 N HA -0.019 4.721 4.740 -0.000 0.000 0.178 198 N C 1.187 176.731 175.510 0.057 0.000 1.076 198 N CA 0.351 53.393 53.050 -0.014 0.000 0.889 198 N CB 0.416 38.909 38.487 0.010 0.000 1.040 198 N HN 0.430 nan 8.380 nan 0.000 0.463 199 E N 0.143 120.381 120.200 0.064 0.000 2.460 199 E HA 0.226 4.576 4.350 -0.000 0.000 0.200 199 E C 0.271 176.928 176.600 0.095 0.000 1.011 199 E CA 0.122 56.587 56.400 0.108 0.000 0.912 199 E CB 1.273 31.054 29.700 0.136 0.000 0.953 199 E HN 0.333 nan 8.360 nan 0.000 0.494 200 L N 1.097 122.387 121.223 0.111 0.000 2.303 200 L HA 0.449 4.789 4.340 -0.000 0.000 0.256 200 L C -2.512 174.501 176.870 0.237 0.000 1.034 200 L CA -2.324 52.599 54.840 0.139 0.000 0.832 200 L CB 2.376 44.514 42.059 0.131 0.000 1.403 200 L HN -0.206 nan 8.230 nan 0.000 0.419 201 P HA 0.183 nan 4.420 nan 0.000 0.279 201 P C -0.033 177.222 177.300 -0.075 0.000 1.276 201 P CA -0.386 62.775 63.100 0.101 0.000 0.801 201 P CB 0.970 32.691 31.700 0.034 0.000 1.127 202 E N -0.823 119.149 120.200 -0.381 0.000 2.118 202 E HA -0.148 4.201 4.350 -0.000 0.000 0.195 202 E C -0.130 176.054 176.600 -0.694 0.000 0.992 202 E CA 1.392 57.231 56.400 -0.934 0.000 0.804 202 E CB -0.137 29.148 29.700 -0.691 0.000 0.741 202 E HN 0.438 nan 8.360 nan 0.000 0.458 203 Y N -0.770 119.401 120.300 -0.216 0.000 2.393 203 Y HA 0.381 4.931 4.550 -0.000 0.000 0.341 203 Y C -0.029 175.796 175.900 -0.125 0.000 0.988 203 Y CA -1.073 56.942 58.100 -0.142 0.000 1.078 203 Y CB 1.795 40.184 38.460 -0.119 0.000 1.203 203 Y HN -0.243 nan 8.280 nan 0.000 0.453 204 V N -1.577 118.343 119.914 0.011 0.000 3.181 204 V HA 0.768 4.888 4.120 -0.000 0.000 0.308 204 V C -0.676 175.358 176.094 -0.098 0.000 1.214 204 V CA -0.963 61.293 62.300 -0.074 0.000 1.053 204 V CB 1.950 33.707 31.823 -0.111 0.000 1.069 204 V HN 0.616 nan 8.190 nan 0.000 0.441 205 S N 0.798 116.386 115.700 -0.186 0.000 2.549 205 S HA 0.840 5.309 4.470 -0.000 0.000 0.297 205 S C -0.331 174.211 174.600 -0.097 0.000 1.115 205 S CA -0.309 57.789 58.200 -0.170 0.000 1.059 205 S CB 1.528 64.474 63.200 -0.424 0.000 1.046 205 S HN 1.665 nan 8.310 nan 0.000 0.506 206 V N 0.078 120.021 119.914 0.048 0.000 2.628 206 V HA 1.097 5.217 4.120 -0.000 0.000 0.306 206 V C 0.257 176.481 176.094 0.217 0.000 1.045 206 V CA -0.104 62.172 62.300 -0.040 0.000 0.905 206 V CB 0.905 32.560 31.823 -0.280 0.000 0.997 206 V HN 1.076 nan 8.190 nan 0.000 0.436 207 G N 2.616 111.196 108.800 -0.367 0.000 2.356 207 G HA2 0.519 4.479 3.960 -0.000 0.000 0.281 207 G HA3 0.519 4.479 3.960 -0.000 0.000 0.281 207 G C -1.799 172.215 174.900 -1.475 0.000 1.246 207 G CA -0.628 43.908 45.100 -0.941 0.000 0.889 207 G HN 0.780 nan 8.290 nan 0.000 0.486 208 F N -0.046 119.358 119.950 -0.910 0.000 2.598 208 F HA 0.866 5.393 4.527 -0.000 0.000 0.327 208 F C 0.530 175.962 175.800 -0.612 0.000 1.057 208 F CA -0.934 56.655 58.000 -0.685 0.000 0.957 208 F CB 2.553 41.153 39.000 -0.667 0.000 1.278 208 F HN 0.481 nan 8.300 nan 0.000 0.484 209 S N 0.579 116.176 115.700 -0.172 0.000 2.575 209 S HA 0.877 5.347 4.470 -0.000 0.000 0.278 209 S C -1.481 173.030 174.600 -0.148 0.000 1.139 209 S CA -0.356 57.745 58.200 -0.165 0.000 0.954 209 S CB 1.229 64.359 63.200 -0.116 0.000 1.054 209 S HN 1.015 nan 8.310 nan 0.000 0.483 210 A N 2.589 125.289 122.820 -0.200 0.000 2.520 210 A HA 0.891 5.211 4.320 -0.000 0.000 0.298 210 A C -0.459 176.981 177.584 -0.240 0.000 1.051 210 A CA -0.625 51.203 52.037 -0.348 0.000 0.690 210 A CB 1.608 20.204 19.000 -0.674 0.000 1.281 210 A HN 1.034 nan 8.150 nan 0.000 0.402 211 T N -1.098 113.345 114.554 -0.185 0.000 2.896 211 T HA 0.838 5.188 4.350 -0.000 0.000 0.297 211 T C -0.011 174.772 174.700 0.140 0.000 1.108 211 T CA -0.059 62.043 62.100 0.003 0.000 1.004 211 T CB 1.434 70.338 68.868 0.059 0.000 1.159 211 T HN 1.393 nan 8.240 nan 0.000 0.499 212 T N -0.927 113.728 114.554 0.169 0.000 2.948 212 T HA 0.760 5.110 4.350 -0.000 0.000 0.285 212 T C 0.888 175.689 174.700 0.169 0.000 1.019 212 T CA -0.575 61.653 62.100 0.213 0.000 1.013 212 T CB 0.910 69.880 68.868 0.170 0.000 1.117 212 T HN 1.060 nan 8.240 nan 0.000 0.533 213 G N -0.341 108.571 108.800 0.187 0.000 2.614 213 G HA2 0.403 4.363 3.960 -0.000 0.000 0.239 213 G HA3 0.403 4.363 3.960 -0.000 0.000 0.239 213 G C 0.522 175.498 174.900 0.126 0.000 1.240 213 G CA -0.826 44.374 45.100 0.167 0.000 0.842 213 G HN 0.794 nan 8.290 nan 0.000 0.584 214 L N 0.451 121.722 121.223 0.081 0.000 2.591 214 L HA 0.155 4.494 4.340 -0.000 0.000 0.228 214 L C 0.904 177.816 176.870 0.070 0.000 1.133 214 L CA 0.162 55.043 54.840 0.068 0.000 0.880 214 L CB -0.249 41.840 42.059 0.051 0.000 1.033 214 L HN 0.245 nan 8.230 nan 0.000 0.450 215 S N -1.121 114.645 115.700 0.111 0.000 2.621 215 S HA 0.233 4.703 4.470 -0.000 0.000 0.302 215 S C 0.806 175.511 174.600 0.174 0.000 1.093 215 S CA -0.760 57.531 58.200 0.152 0.000 1.017 215 S CB 2.169 65.502 63.200 0.222 0.000 1.077 215 S HN 0.014 nan 8.310 nan 0.000 0.517 216 E N 1.616 121.888 120.200 0.120 0.000 2.171 216 E HA -0.122 4.228 4.350 -0.000 0.000 0.197 216 E C 1.557 178.178 176.600 0.035 0.000 0.997 216 E CA 1.215 57.655 56.400 0.067 0.000 0.810 216 E CB -0.387 29.337 29.700 0.040 0.000 0.738 216 E HN 0.827 nan 8.360 nan 0.000 0.467 217 G N -1.517 107.301 108.800 0.031 0.000 3.324 217 G HA2 0.016 3.976 3.960 -0.000 0.000 0.251 217 G HA3 0.016 3.976 3.960 -0.000 0.000 0.251 217 G C -0.265 174.438 174.900 -0.329 0.000 1.072 217 G CA -0.323 44.684 45.100 -0.154 0.000 0.787 217 G HN 0.058 nan 8.290 nan 0.000 0.537 218 Y N 1.722 122.013 120.300 -0.016 0.000 2.931 218 Y HA 0.516 5.066 4.550 -0.000 0.000 0.330 218 Y C 0.360 176.271 175.900 0.019 0.000 1.115 218 Y CA -1.134 56.967 58.100 0.000 0.000 1.283 218 Y CB 0.132 38.607 38.460 0.025 0.000 1.215 218 Y HN 0.161 nan 8.280 nan 0.000 0.534 219 I N -0.485 120.110 120.570 0.041 0.000 2.894 219 I HA 0.822 4.992 4.170 -0.000 0.000 0.302 219 I C -1.113 175.004 176.117 0.001 0.000 1.188 219 I CA -1.180 60.147 61.300 0.045 0.000 1.014 219 I CB 2.975 40.981 38.000 0.010 0.000 1.242 219 I HN 0.356 nan 8.210 nan 0.000 0.430 220 E N 1.907 122.114 120.200 0.011 0.000 2.416 220 E HA 0.443 4.793 4.350 -0.000 0.000 0.280 220 E C -1.506 174.973 176.600 -0.201 0.000 1.055 220 E CA -0.830 55.538 56.400 -0.053 0.000 0.825 220 E CB 2.090 31.822 29.700 0.054 0.000 1.312 220 E HN 0.768 nan 8.360 nan 0.000 0.452 221 T N -1.124 113.291 114.554 -0.231 0.000 2.934 221 T HA 0.449 4.799 4.350 -0.000 0.000 0.283 221 T C -0.441 173.990 174.700 -0.448 0.000 1.005 221 T CA -0.649 61.313 62.100 -0.230 0.000 1.041 221 T CB 0.927 69.738 68.868 -0.095 0.000 1.042 221 T HN 0.507 nan 8.240 nan 0.000 0.505 222 H N 1.791 120.845 119.070 -0.026 0.000 3.036 222 H HA 0.356 4.912 4.556 -0.000 0.000 0.295 222 H C -1.262 173.978 175.328 -0.147 0.000 1.124 222 H CA -0.683 55.323 56.048 -0.070 0.000 1.507 222 H CB 0.897 30.612 29.762 -0.078 0.000 1.591 222 H HN 0.641 nan 8.280 nan 0.000 0.510 223 D N 2.514 122.875 120.400 -0.064 0.000 2.308 223 D HA 0.240 4.880 4.640 -0.000 0.000 0.242 223 D C 0.084 176.264 176.300 -0.200 0.000 1.059 223 D CA -0.546 53.371 54.000 -0.138 0.000 0.830 223 D CB 3.082 43.832 40.800 -0.083 0.000 1.161 223 D HN 0.129 nan 8.370 nan 0.000 0.494 224 V N 3.618 123.320 119.914 -0.353 0.000 2.350 224 V HA 0.184 4.304 4.120 -0.000 0.000 0.276 224 V C 1.334 177.322 176.094 -0.176 0.000 1.028 224 V CA -0.416 61.652 62.300 -0.387 0.000 0.860 224 V CB 1.368 32.704 31.823 -0.811 0.000 0.990 224 V HN 0.492 nan 8.190 nan 0.000 0.453 225 L N 3.509 124.768 121.223 0.059 0.000 2.477 225 L HA 0.263 4.603 4.340 -0.000 0.000 0.220 225 L C 0.772 177.908 176.870 0.443 0.000 1.106 225 L CA 0.501 55.471 54.840 0.216 0.000 0.851 225 L CB 0.292 42.433 42.059 0.137 0.000 0.994 225 L HN 0.818 nan 8.230 nan 0.000 0.462 226 S N -2.045 113.968 115.700 0.522 0.000 2.565 226 S HA 0.472 4.942 4.470 -0.000 0.000 0.274 226 S C -2.154 172.897 174.600 0.752 0.000 1.144 226 S CA -0.779 57.760 58.200 0.564 0.000 0.849 226 S CB 1.978 65.376 63.200 0.330 0.000 1.103 226 S HN 0.156 nan 8.310 nan 0.000 0.455 227 W N 1.804 123.428 121.300 0.540 0.000 3.425 227 W HA 0.740 5.400 4.660 -0.000 0.000 0.318 227 W C -1.739 175.078 176.519 0.497 0.000 1.201 227 W CA -0.316 57.409 57.345 0.633 0.000 1.212 227 W CB 1.633 31.629 29.460 0.894 0.000 1.355 227 W HN 0.917 nan 8.180 nan 0.000 0.515 228 S N 4.669 120.566 115.700 0.328 0.000 2.548 228 S HA 0.827 5.297 4.470 -0.000 0.000 0.286 228 S C -1.844 172.539 174.600 -0.363 0.000 1.098 228 S CA -0.548 57.556 58.200 -0.161 0.000 0.930 228 S CB 2.246 65.416 63.200 -0.050 0.000 1.070 228 S HN 0.353 nan 8.310 nan 0.000 0.480 229 F N 1.018 120.358 119.950 -1.018 0.000 2.641 229 F HA 0.740 5.267 4.527 -0.000 0.000 0.308 229 F C -1.406 174.008 175.800 -0.643 0.000 1.105 229 F CA -0.262 57.235 58.000 -0.839 0.000 0.964 229 F CB 1.307 39.529 39.000 -1.296 0.000 1.294 229 F HN 0.782 nan 8.300 nan 0.000 0.442 230 A N 3.183 125.372 122.820 -1.052 0.000 2.517 230 A HA 0.727 5.047 4.320 -0.000 0.000 0.297 230 A C -1.589 175.649 177.584 -0.577 0.000 1.050 230 A CA -0.400 51.294 52.037 -0.571 0.000 0.694 230 A CB 1.747 20.552 19.000 -0.326 0.000 1.277 230 A HN 0.896 nan 8.150 nan 0.000 0.400 231 S N 1.153 116.741 115.700 -0.187 0.000 2.541 231 S HA 0.739 5.209 4.470 -0.000 0.000 0.280 231 S C -1.359 173.291 174.600 0.083 0.000 1.112 231 S CA -0.545 57.678 58.200 0.038 0.000 0.925 231 S CB 1.424 64.773 63.200 0.249 0.000 1.067 231 S HN 0.719 nan 8.310 nan 0.000 0.479 232 K N 3.651 124.120 120.400 0.116 0.000 2.578 232 K HA 0.428 4.747 4.320 -0.000 0.000 0.250 232 K C -1.988 174.678 176.600 0.110 0.000 0.955 232 K CA -0.656 55.683 56.287 0.087 0.000 0.825 232 K CB 1.385 33.913 32.500 0.047 0.000 1.151 232 K HN 0.581 nan 8.250 nan 0.000 0.432 233 L N 6.752 128.033 121.223 0.097 0.000 2.276 233 L HA 0.491 4.831 4.340 -0.000 0.000 0.286 233 L C -2.528 174.383 176.870 0.069 0.000 1.024 233 L CA -1.802 53.094 54.840 0.093 0.000 0.826 233 L CB 1.070 43.175 42.059 0.077 0.000 1.211 233 L HN 0.456 nan 8.230 nan 0.000 0.422 234 P HA 0.191 nan 4.420 nan 0.000 0.274 234 P C -1.008 176.320 177.300 0.047 0.000 1.260 234 P CA -0.308 62.822 63.100 0.050 0.000 0.793 234 P CB 0.600 32.328 31.700 0.047 0.000 1.048 235 D N 0.000 120.423 120.400 0.038 0.000 6.856 235 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 235 D CA 0.000 54.022 54.000 0.036 0.000 0.868 235 D CB 0.000 40.818 40.800 0.029 0.000 0.688 235 D HN 0.000 nan 8.370 nan 0.000 0.683