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 3ag1_1_P DATA FIRST_RESID 3 DATA SEQUENCE HQTHAYHMVN PSPWPLTGAL SALLMTSGLT MWFHFNSMTL LMIGLTTNML DATA SEQUENCE TMYQWWRDVI RESTFQGHHT PAVQKGLRYG MILFIISEVL FFTGFFWAFY DATA SEQUENCE HSSLAPTPEL GGCWPPTGIH PLNPLEVPLL NTSVLLASGV SITWAHHSLM DATA SEQUENCE EGDRKHMLQA LFITITLGVY FTLLQASEYY EAPFTISDGV YGSTFFVATG DATA SEQUENCE FHGLHVIIGS TFLIVCFFRQ LKFHFTSNHH FGFEAAAWYW HFVDVVWLFL DATA SEQUENCE YVSIYWWGS 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.314 175.328 -0.023 0.000 0.993 3 H CA 0.000 56.047 56.048 -0.002 0.000 1.023 3 H CB 0.000 29.760 29.762 -0.003 0.000 1.292 4 Q N 2.324 121.783 119.800 -0.567 0.000 2.340 4 Q HA 0.337 4.677 4.340 0.000 0.000 0.249 4 Q C -0.115 175.631 176.000 -0.424 0.000 0.957 4 Q CA 0.009 55.539 55.803 -0.455 0.000 0.882 4 Q CB 1.259 29.605 28.738 -0.654 0.000 1.235 4 Q HN 0.625 nan 8.270 nan 0.000 0.439 5 T N -1.468 112.954 114.554 -0.220 0.000 3.266 5 T HA 0.219 4.569 4.350 0.000 0.000 0.278 5 T C -0.473 174.197 174.700 -0.051 0.000 1.010 5 T CA -0.328 61.708 62.100 -0.107 0.000 0.909 5 T CB -0.522 68.351 68.868 0.009 0.000 1.122 5 T HN 0.825 nan 8.240 nan 0.000 0.536 6 H N -1.228 117.842 119.070 -0.001 0.000 2.713 6 H HA 0.851 5.407 4.556 0.000 0.000 0.340 6 H C 0.742 176.030 175.328 -0.066 0.000 1.271 6 H CA -0.980 55.074 56.048 0.010 0.000 1.306 6 H CB 1.142 30.988 29.762 0.141 0.000 1.839 6 H HN 0.001 nan 8.280 nan 0.000 0.627 7 A N -0.032 122.776 122.820 -0.019 0.000 2.387 7 A HA 0.219 4.539 4.320 0.000 0.000 0.234 7 A C -0.678 176.798 177.584 -0.180 0.000 1.253 7 A CA -0.366 51.560 52.037 -0.185 0.000 0.894 7 A CB -0.814 18.013 19.000 -0.288 0.000 0.963 7 A HN 0.496 nan 8.150 nan 0.000 0.508 8 Y N -0.743 119.841 120.300 0.473 0.000 2.334 8 Y HA 0.357 4.907 4.550 0.000 0.000 0.325 8 Y C 0.773 176.883 175.900 0.350 0.000 1.308 8 Y CA -0.571 57.711 58.100 0.304 0.000 1.389 8 Y CB 0.390 38.922 38.460 0.120 0.000 1.328 8 Y HN 0.334 nan 8.280 nan 0.000 0.532 9 H N 2.825 122.086 119.070 0.319 0.000 2.556 9 H HA 0.306 4.862 4.556 0.000 0.000 0.310 9 H C -0.982 174.407 175.328 0.101 0.000 1.057 9 H CA -1.031 55.114 56.048 0.162 0.000 1.264 9 H CB 0.528 30.361 29.762 0.117 0.000 1.404 9 H HN 0.409 nan 8.280 nan 0.000 0.462 10 M N 6.233 125.938 119.600 0.176 0.000 2.077 10 M HA 0.125 4.605 4.480 0.000 0.000 0.348 10 M C -0.507 175.642 176.300 -0.252 0.000 1.252 10 M CA -0.658 54.624 55.300 -0.029 0.000 1.096 10 M CB 0.892 33.531 32.600 0.065 0.000 1.568 10 M HN 0.294 nan 8.290 nan 0.000 0.456 11 V N 4.745 124.421 119.914 -0.397 0.000 2.530 11 V HA 0.151 4.271 4.120 0.000 0.000 0.282 11 V C 0.755 176.723 176.094 -0.210 0.000 1.048 11 V CA -0.751 61.288 62.300 -0.435 0.000 0.997 11 V CB 0.490 32.068 31.823 -0.407 0.000 0.987 11 V HN 0.774 nan 8.190 nan 0.000 0.477 12 N N 5.140 123.750 118.700 -0.151 0.000 2.412 12 N HA 0.143 4.883 4.740 0.000 0.000 0.254 12 N C -2.448 172.965 175.510 -0.162 0.000 1.232 12 N CA -1.000 51.983 53.050 -0.112 0.000 0.880 12 N CB 0.259 38.705 38.487 -0.069 0.000 1.076 12 N HN 0.506 nan 8.380 nan 0.000 0.458 13 P HA -0.026 nan 4.420 nan 0.000 0.265 13 P C -0.809 176.324 177.300 -0.278 0.000 1.187 13 P CA 0.202 63.184 63.100 -0.196 0.000 0.766 13 P CB 0.721 32.326 31.700 -0.158 0.000 0.820 14 S N 2.176 117.656 115.700 -0.367 0.000 2.541 14 S HA 0.553 5.023 4.470 0.000 0.000 0.280 14 S C -2.003 172.204 174.600 -0.656 0.000 1.112 14 S CA -1.327 56.523 58.200 -0.582 0.000 0.925 14 S CB 1.280 64.103 63.200 -0.627 0.000 1.067 14 S HN 0.248 nan 8.310 nan 0.000 0.479 15 P HA 0.151 nan 4.420 nan 0.000 0.235 15 P C 0.810 177.782 177.300 -0.547 0.000 1.177 15 P CA 0.349 63.002 63.100 -0.745 0.000 0.785 15 P CB -0.062 31.081 31.700 -0.929 0.000 0.885 16 W N 1.210 122.327 121.300 -0.305 0.000 2.358 16 W HA -0.053 4.607 4.660 0.000 0.000 0.303 16 W C -0.527 175.857 176.519 -0.226 0.000 1.208 16 W CA 0.169 57.337 57.345 -0.295 0.000 1.274 16 W CB -2.452 26.742 29.460 -0.443 0.000 1.138 16 W HN 0.118 nan 8.180 nan 0.000 0.515 17 P HA -0.236 nan 4.420 nan 0.000 0.215 17 P C 1.794 179.141 177.300 0.078 0.000 1.157 17 P CA 1.417 64.524 63.100 0.012 0.000 0.874 17 P CB -0.321 31.321 31.700 -0.097 0.000 0.790 18 L N -0.184 121.034 121.223 -0.007 0.000 2.017 18 L HA -0.137 4.203 4.340 0.000 0.000 0.208 18 L C 2.280 179.190 176.870 0.067 0.000 1.073 18 L CA 2.775 57.622 54.840 0.012 0.000 0.745 18 L CB -1.943 40.092 42.059 -0.041 0.000 0.894 18 L HN 0.080 nan 8.230 nan 0.000 0.432 19 T N -3.601 111.022 114.554 0.115 0.000 2.833 19 T HA -0.061 4.290 4.350 0.000 0.000 0.269 19 T C 1.964 176.755 174.700 0.153 0.000 1.054 19 T CA 0.929 63.127 62.100 0.162 0.000 1.135 19 T CB -1.375 67.659 68.868 0.277 0.000 0.869 19 T HN 0.399 nan 8.240 nan 0.000 0.466 20 G N 1.402 110.322 108.800 0.200 0.000 2.433 20 G HA2 0.065 4.025 3.960 0.000 0.000 0.216 20 G HA3 0.065 4.025 3.960 0.000 0.000 0.216 20 G C 1.980 176.949 174.900 0.115 0.000 1.186 20 G CA 0.936 46.140 45.100 0.175 0.000 0.779 20 G HN 0.744 nan 8.290 nan 0.000 0.543 21 A N 0.618 123.507 122.820 0.116 0.000 1.883 21 A HA 0.026 4.346 4.320 0.000 0.000 0.217 21 A C 2.451 180.074 177.584 0.064 0.000 1.186 21 A CA 1.440 53.525 52.037 0.080 0.000 0.624 21 A CB -0.505 18.536 19.000 0.069 0.000 0.822 21 A HN 0.355 nan 8.150 nan 0.000 0.444 22 L N 0.311 121.572 121.223 0.063 0.000 2.131 22 L HA -0.164 4.176 4.340 0.000 0.000 0.210 22 L C 2.936 179.835 176.870 0.049 0.000 1.092 22 L CA 1.568 56.438 54.840 0.051 0.000 0.759 22 L CB -0.381 41.707 42.059 0.049 0.000 0.903 22 L HN 0.657 nan 8.230 nan 0.000 0.435 23 S N -0.424 115.309 115.700 0.055 0.000 2.461 23 S HA -0.007 4.463 4.470 0.000 0.000 0.228 23 S C 2.101 176.724 174.600 0.038 0.000 1.005 23 S CA 0.519 58.745 58.200 0.042 0.000 0.942 23 S CB -0.018 63.206 63.200 0.041 0.000 0.776 23 S HN 0.300 nan 8.310 nan 0.000 0.514 24 A N 1.799 124.646 122.820 0.045 0.000 1.930 24 A HA 0.120 4.440 4.320 0.000 0.000 0.217 24 A C 2.177 179.790 177.584 0.048 0.000 1.175 24 A CA 1.456 53.520 52.037 0.046 0.000 0.627 24 A CB -0.808 18.222 19.000 0.050 0.000 0.815 24 A HN 0.562 nan 8.150 nan 0.000 0.443 25 L N -0.225 121.026 121.223 0.047 0.000 2.056 25 L HA -0.058 4.282 4.340 0.000 0.000 0.207 25 L C 2.217 179.113 176.870 0.043 0.000 1.078 25 L CA 1.613 56.481 54.840 0.046 0.000 0.749 25 L CB -0.434 41.650 42.059 0.042 0.000 0.901 25 L HN 0.387 nan 8.230 nan 0.000 0.433 26 L N -1.357 119.888 121.223 0.036 0.000 2.083 26 L HA -0.208 4.132 4.340 0.000 0.000 0.209 26 L C 2.540 179.425 176.870 0.025 0.000 1.083 26 L CA 1.506 56.364 54.840 0.029 0.000 0.752 26 L CB -0.487 41.586 42.059 0.022 0.000 0.899 26 L HN 0.349 nan 8.230 nan 0.000 0.433 27 M N -0.747 118.868 119.600 0.026 0.000 2.254 27 M HA -0.113 4.367 4.480 0.000 0.000 0.265 27 M C 2.377 178.696 176.300 0.031 0.000 1.066 27 M CA 2.002 57.313 55.300 0.017 0.000 1.123 27 M CB -0.486 32.126 32.600 0.021 0.000 1.388 27 M HN 0.411 nan 8.290 nan 0.000 0.425 28 T N -2.501 112.084 114.554 0.052 0.000 2.851 28 T HA 0.026 4.376 4.350 0.000 0.000 0.262 28 T C 1.906 176.655 174.700 0.082 0.000 1.043 28 T CA 1.317 63.461 62.100 0.073 0.000 1.140 28 T CB -0.458 68.462 68.868 0.086 0.000 0.872 28 T HN 0.185 nan 8.240 nan 0.000 0.446 29 S N 1.659 117.405 115.700 0.077 0.000 2.370 29 S HA 0.007 4.477 4.470 0.000 0.000 0.226 29 S C 2.390 177.048 174.600 0.097 0.000 1.033 29 S CA 1.249 59.503 58.200 0.091 0.000 1.011 29 S CB -1.088 62.153 63.200 0.070 0.000 0.852 29 S HN 0.765 nan 8.310 nan 0.000 0.457 30 G N 1.461 110.297 108.800 0.061 0.000 2.404 30 G HA2 -0.093 3.867 3.960 0.000 0.000 0.215 30 G HA3 -0.093 3.867 3.960 0.000 0.000 0.215 30 G C 1.346 176.273 174.900 0.046 0.000 1.174 30 G CA 0.444 45.572 45.100 0.047 0.000 0.780 30 G HN 0.420 nan 8.290 nan 0.000 0.537 31 L N 0.692 121.909 121.223 -0.011 0.000 2.043 31 L HA -0.166 4.174 4.340 0.000 0.000 0.212 31 L C 3.204 179.973 176.870 -0.167 0.000 1.075 31 L CA 1.796 56.549 54.840 -0.146 0.000 0.752 31 L CB -0.601 41.370 42.059 -0.146 0.000 0.891 31 L HN 0.229 nan 8.230 nan 0.000 0.432 32 T N -1.242 113.364 114.554 0.087 0.000 2.770 32 T HA -0.205 4.145 4.350 0.000 0.000 0.263 32 T C 1.808 176.720 174.700 0.354 0.000 1.039 32 T CA 1.171 63.441 62.100 0.283 0.000 1.142 32 T CB -0.178 68.859 68.868 0.282 0.000 0.868 32 T HN 0.086 nan 8.240 nan 0.000 0.435 33 M N 0.118 119.907 119.600 0.315 0.000 2.108 33 M HA -0.013 4.467 4.480 0.000 0.000 0.261 33 M C 1.790 178.302 176.300 0.353 0.000 1.066 33 M CA 1.215 56.745 55.300 0.382 0.000 1.107 33 M CB -0.742 32.007 32.600 0.248 0.000 1.356 33 M HN 0.463 nan 8.290 nan 0.000 0.406 34 W N -0.326 120.988 121.300 0.023 0.000 2.379 34 W HA -0.190 4.470 4.660 0.000 0.000 0.307 34 W C 1.761 178.295 176.519 0.025 0.000 1.200 34 W CA 1.401 58.725 57.345 -0.034 0.000 1.297 34 W CB -0.738 28.622 29.460 -0.166 0.000 1.140 34 W HN 0.187 nan 8.180 nan 0.000 0.507 35 F N -0.795 119.042 119.950 -0.188 0.000 2.269 35 F HA -0.179 4.348 4.527 0.000 0.000 0.301 35 F C 2.438 177.802 175.800 -0.727 0.000 1.082 35 F CA 1.790 59.453 58.000 -0.561 0.000 1.360 35 F CB -1.120 37.588 39.000 -0.487 0.000 1.041 35 F HN 0.102 nan 8.300 nan 0.000 0.512 36 H N -3.938 115.093 119.070 -0.065 0.000 2.545 36 H HA 0.187 4.743 4.556 0.000 0.000 0.251 36 H C 0.665 175.651 175.328 -0.571 0.000 0.934 36 H CA 0.412 56.211 56.048 -0.414 0.000 1.116 36 H CB -0.022 29.326 29.762 -0.691 0.000 1.439 36 H HN 0.078 nan 8.280 nan 0.000 0.445 37 F N 1.606 121.669 119.950 0.189 0.000 2.850 37 F HA 0.209 4.736 4.527 0.000 0.000 0.306 37 F C 0.559 176.425 175.800 0.110 0.000 1.162 37 F CA -0.896 57.183 58.000 0.131 0.000 1.327 37 F CB -0.324 38.751 39.000 0.124 0.000 0.953 37 F HN -0.109 nan 8.300 nan 0.000 0.507 38 N N 2.190 120.986 118.700 0.160 0.000 2.843 38 N HA -0.261 4.479 4.740 0.000 0.000 0.303 38 N C -0.400 175.250 175.510 0.234 0.000 1.092 38 N CA 0.889 54.031 53.050 0.153 0.000 0.802 38 N CB -0.395 38.147 38.487 0.092 0.000 0.984 38 N HN 0.386 nan 8.380 nan 0.000 0.595 39 S N 2.086 117.979 115.700 0.321 0.000 2.558 39 S HA 0.468 4.938 4.470 0.000 0.000 0.277 39 S C 0.207 174.953 174.600 0.243 0.000 1.143 39 S CA -0.794 57.559 58.200 0.256 0.000 0.865 39 S CB 0.841 64.148 63.200 0.180 0.000 1.102 39 S HN 0.269 nan 8.310 nan 0.000 0.454 40 M N 2.465 122.121 119.600 0.092 0.000 2.346 40 M HA 0.117 4.597 4.480 0.000 0.000 0.280 40 M C 1.278 177.543 176.300 -0.059 0.000 1.075 40 M CA -0.009 55.246 55.300 -0.076 0.000 0.989 40 M CB -0.104 32.377 32.600 -0.198 0.000 1.447 40 M HN 0.756 nan 8.290 nan 0.000 0.511 41 T N 1.618 116.173 114.554 0.001 0.000 2.643 41 T HA -0.121 4.229 4.350 0.000 0.000 0.264 41 T C 1.802 176.497 174.700 -0.009 0.000 1.045 41 T CA 1.239 63.337 62.100 -0.003 0.000 1.155 41 T CB -0.146 68.732 68.868 0.017 0.000 0.863 41 T HN 0.344 nan 8.240 nan 0.000 0.420 42 L N 0.384 121.612 121.223 0.010 0.000 2.012 42 L HA -0.106 4.234 4.340 0.000 0.000 0.210 42 L C 2.482 179.344 176.870 -0.014 0.000 1.073 42 L CA 1.042 55.888 54.840 0.010 0.000 0.748 42 L CB -0.425 41.654 42.059 0.034 0.000 0.891 42 L HN 0.237 nan 8.230 nan 0.000 0.431 43 L N -0.630 120.570 121.223 -0.039 0.000 2.012 43 L HA -0.276 4.064 4.340 0.000 0.000 0.210 43 L C 2.488 179.305 176.870 -0.088 0.000 1.073 43 L CA 1.934 56.724 54.840 -0.083 0.000 0.748 43 L CB -0.538 41.419 42.059 -0.170 0.000 0.891 43 L HN 0.203 nan 8.230 nan 0.000 0.431 44 M N -0.794 118.752 119.600 -0.091 0.000 2.086 44 M HA -0.192 4.288 4.480 0.000 0.000 0.261 44 M C 2.400 178.672 176.300 -0.047 0.000 1.067 44 M CA 1.736 56.989 55.300 -0.077 0.000 1.116 44 M CB -1.133 31.425 32.600 -0.069 0.000 1.348 44 M HN 0.289 nan 8.290 nan 0.000 0.407 45 I N -0.315 120.236 120.570 -0.031 0.000 2.127 45 I HA -0.224 3.946 4.170 0.000 0.000 0.241 45 I C 2.619 178.730 176.117 -0.011 0.000 1.075 45 I CA 1.464 62.755 61.300 -0.016 0.000 1.334 45 I CB -1.284 36.714 38.000 -0.005 0.000 1.040 45 I HN 0.331 nan 8.210 nan 0.000 0.405 46 G N 1.529 110.323 108.800 -0.011 0.000 2.529 46 G HA2 -0.256 3.704 3.960 0.000 0.000 0.219 46 G HA3 -0.256 3.704 3.960 0.000 0.000 0.219 46 G C 1.706 176.600 174.900 -0.011 0.000 1.177 46 G CA 0.903 46.000 45.100 -0.005 0.000 0.773 46 G HN 0.302 nan 8.290 nan 0.000 0.573 47 L N 0.311 121.517 121.223 -0.027 0.000 2.131 47 L HA -0.085 4.255 4.340 0.000 0.000 0.210 47 L C 3.183 180.039 176.870 -0.023 0.000 1.092 47 L CA 1.510 56.333 54.840 -0.029 0.000 0.759 47 L CB -0.657 41.373 42.059 -0.048 0.000 0.903 47 L HN 0.207 nan 8.230 nan 0.000 0.435 48 T N -1.217 113.322 114.554 -0.024 0.000 2.732 48 T HA -0.155 4.195 4.350 0.000 0.000 0.261 48 T C 1.973 176.666 174.700 -0.013 0.000 1.040 48 T CA 1.915 64.002 62.100 -0.022 0.000 1.145 48 T CB -0.388 68.466 68.868 -0.022 0.000 0.866 48 T HN 0.540 nan 8.240 nan 0.000 0.427 49 T N 0.928 115.481 114.554 -0.001 0.000 2.788 49 T HA -0.135 4.215 4.350 0.000 0.000 0.268 49 T C 1.869 176.572 174.700 0.006 0.000 1.044 49 T CA 1.554 63.662 62.100 0.013 0.000 1.139 49 T CB -0.575 68.311 68.868 0.029 0.000 0.867 49 T HN 0.326 nan 8.240 nan 0.000 0.454 50 N N 0.870 119.570 118.700 -0.001 0.000 2.080 50 N HA -0.077 4.663 4.740 0.000 0.000 0.189 50 N C 1.992 177.483 175.510 -0.032 0.000 1.036 50 N CA 1.400 54.443 53.050 -0.013 0.000 0.846 50 N CB -0.331 38.150 38.487 -0.010 0.000 1.015 50 N HN 0.158 nan 8.380 nan 0.000 0.423 51 M N 0.286 119.874 119.600 -0.019 0.000 2.108 51 M HA -0.105 4.375 4.480 0.000 0.000 0.261 51 M C 2.073 178.368 176.300 -0.009 0.000 1.066 51 M CA 1.161 56.455 55.300 -0.009 0.000 1.107 51 M CB -1.358 31.235 32.600 -0.011 0.000 1.356 51 M HN 0.253 nan 8.290 nan 0.000 0.406 52 L N -0.678 120.530 121.223 -0.026 0.000 2.083 52 L HA -0.211 4.129 4.340 0.000 0.000 0.209 52 L C 2.448 179.241 176.870 -0.129 0.000 1.083 52 L CA 1.284 56.101 54.840 -0.039 0.000 0.752 52 L CB -0.990 41.050 42.059 -0.032 0.000 0.899 52 L HN 0.322 nan 8.230 nan 0.000 0.433 53 T N -0.521 113.960 114.554 -0.122 0.000 2.737 53 T HA -0.178 4.172 4.350 0.000 0.000 0.265 53 T C 1.948 176.480 174.700 -0.281 0.000 1.038 53 T CA 1.368 63.361 62.100 -0.178 0.000 1.144 53 T CB -0.143 68.738 68.868 0.023 0.000 0.866 53 T HN 0.208 nan 8.240 nan 0.000 0.434 54 M N -0.136 119.307 119.600 -0.262 0.000 2.086 54 M HA -0.079 4.401 4.480 0.000 0.000 0.261 54 M C 2.252 178.398 176.300 -0.257 0.000 1.067 54 M CA 1.695 56.706 55.300 -0.482 0.000 1.116 54 M CB -0.494 31.909 32.600 -0.330 0.000 1.348 54 M HN 0.293 nan 8.290 nan 0.000 0.407 55 Y N 1.368 121.572 120.300 -0.160 0.000 2.128 55 Y HA -0.301 4.249 4.550 0.000 0.000 0.284 55 Y C 2.272 178.080 175.900 -0.153 0.000 1.154 55 Y CA 2.001 60.058 58.100 -0.071 0.000 1.149 55 Y CB -0.507 37.904 38.460 -0.083 0.000 0.976 55 Y HN 0.247 nan 8.280 nan 0.000 0.505 56 Q N -1.127 118.329 119.800 -0.574 0.000 2.079 56 Q HA -0.219 4.121 4.340 0.000 0.000 0.200 56 Q C 2.117 177.707 176.000 -0.685 0.000 0.974 56 Q CA 1.479 56.770 55.803 -0.853 0.000 0.840 56 Q CB -0.616 27.301 28.738 -1.368 0.000 0.898 56 Q HN 0.659 nan 8.270 nan 0.000 0.430 57 W N 0.336 121.099 121.300 -0.895 0.000 2.354 57 W HA -0.212 4.448 4.660 0.000 0.000 0.315 57 W C 1.408 177.776 176.519 -0.252 0.000 1.206 57 W CA 1.119 58.169 57.345 -0.491 0.000 1.290 57 W CB -0.595 28.522 29.460 -0.572 0.000 1.152 57 W HN 0.311 nan 8.180 nan 0.000 0.489 58 W N 0.839 122.196 121.300 0.094 0.000 2.363 58 W HA -0.146 4.514 4.660 0.000 0.000 0.296 58 W C 2.540 179.032 176.519 -0.044 0.000 1.212 58 W CA 1.491 58.837 57.345 0.001 0.000 1.260 58 W CB -1.445 27.952 29.460 -0.104 0.000 1.131 58 W HN 0.039 nan 8.180 nan 0.000 0.530 59 R N 0.949 121.445 120.500 -0.006 0.000 2.096 59 R HA -0.191 4.149 4.340 0.000 0.000 0.240 59 R C 1.544 177.868 176.300 0.040 0.000 1.139 59 R CA 2.321 58.361 56.100 -0.099 0.000 0.952 59 R CB -0.581 29.457 30.300 -0.437 0.000 0.854 59 R HN -0.034 nan 8.270 nan 0.000 0.436 60 D N -0.002 120.450 120.400 0.087 0.000 2.144 60 D HA -0.113 4.527 4.640 0.000 0.000 0.199 60 D C 1.965 178.378 176.300 0.189 0.000 0.984 60 D CA 1.099 55.196 54.000 0.161 0.000 0.834 60 D CB -0.109 40.822 40.800 0.218 0.000 0.955 60 D HN 0.109 nan 8.370 nan 0.000 0.465 61 V N 0.983 121.057 119.914 0.267 0.000 2.427 61 V HA -0.195 3.925 4.120 0.000 0.000 0.248 61 V C 2.422 178.574 176.094 0.097 0.000 1.051 61 V CA 0.980 63.453 62.300 0.289 0.000 1.048 61 V CB -0.351 31.742 31.823 0.449 0.000 0.666 61 V HN 0.197 nan 8.190 nan 0.000 0.456 62 I N -0.238 120.355 120.570 0.039 0.000 2.208 62 I HA -0.282 3.888 4.170 0.000 0.000 0.245 62 I C 2.706 178.594 176.117 -0.381 0.000 1.097 62 I CA 1.662 62.853 61.300 -0.181 0.000 1.363 62 I CB -0.462 37.461 38.000 -0.128 0.000 1.051 62 I HN 0.224 nan 8.210 nan 0.000 0.413 63 R N 0.744 121.170 120.500 -0.122 0.000 2.081 63 R HA -0.168 4.172 4.340 0.000 0.000 0.235 63 R C 2.136 178.439 176.300 0.005 0.000 1.131 63 R CA 1.496 57.612 56.100 0.027 0.000 0.960 63 R CB -0.309 30.110 30.300 0.197 0.000 0.856 63 R HN 0.462 nan 8.270 nan 0.000 0.436 64 E N -0.078 120.141 120.200 0.031 0.000 2.208 64 E HA -0.112 4.238 4.350 0.000 0.000 0.193 64 E C 1.893 178.438 176.600 -0.092 0.000 0.988 64 E CA 1.454 57.925 56.400 0.120 0.000 0.828 64 E CB 0.194 30.047 29.700 0.255 0.000 0.763 64 E HN 0.370 nan 8.360 nan 0.000 0.478 65 S N -0.321 115.163 115.700 -0.360 0.000 2.541 65 S HA 0.009 4.479 4.470 0.000 0.000 0.219 65 S C 2.169 176.502 174.600 -0.445 0.000 1.025 65 S CA 0.538 58.374 58.200 -0.607 0.000 0.917 65 S CB -0.376 62.179 63.200 -1.075 0.000 0.859 65 S HN -0.006 nan 8.310 nan 0.000 0.584 66 T N 1.736 115.951 114.554 -0.566 0.000 2.821 66 T HA 0.174 4.524 4.350 0.000 0.000 0.267 66 T C 1.220 175.680 174.700 -0.400 0.000 1.046 66 T CA 1.340 63.065 62.100 -0.625 0.000 1.139 66 T CB -0.474 67.766 68.868 -1.048 0.000 0.871 66 T HN 0.473 nan 8.240 nan 0.000 0.454 67 F N 0.559 120.397 119.950 -0.188 0.000 2.582 67 F HA 0.211 4.738 4.527 0.000 0.000 0.290 67 F C 2.553 178.286 175.800 -0.113 0.000 1.115 67 F CA -0.064 57.855 58.000 -0.136 0.000 1.445 67 F CB 0.115 39.052 39.000 -0.105 0.000 1.126 67 F HN 0.045 nan 8.300 nan 0.000 0.574 68 Q N -0.079 119.730 119.800 0.015 0.000 2.317 68 Q HA 0.236 4.576 4.340 0.000 0.000 0.220 68 Q C 1.326 177.163 176.000 -0.271 0.000 0.873 68 Q CA 0.491 56.242 55.803 -0.087 0.000 0.936 68 Q CB 1.242 29.975 28.738 -0.008 0.000 1.105 68 Q HN 0.416 nan 8.270 nan 0.000 0.520 69 G N 1.295 109.967 108.800 -0.214 0.000 2.176 69 G HA2 -0.272 3.688 3.960 0.000 0.000 0.252 69 G HA3 -0.272 3.688 3.960 0.000 0.000 0.252 69 G C 0.372 175.145 174.900 -0.211 0.000 1.024 69 G CA 0.409 45.398 45.100 -0.185 0.000 0.755 69 G HN 0.425 nan 8.290 nan 0.000 0.507 70 H N -0.271 118.733 119.070 -0.110 0.000 2.524 70 H HA 0.008 4.564 4.556 0.000 0.000 0.282 70 H C 1.066 176.444 175.328 0.083 0.000 1.016 70 H CA 0.920 56.889 56.048 -0.131 0.000 1.270 70 H CB 0.164 29.603 29.762 -0.539 0.000 1.394 70 H HN 0.735 nan 8.280 nan 0.000 0.568 71 H N 2.308 121.414 119.070 0.060 0.000 3.198 71 H HA 0.038 4.594 4.556 0.000 0.000 0.255 71 H C 0.673 176.075 175.328 0.124 0.000 1.729 71 H CA -0.398 55.730 56.048 0.134 0.000 1.495 71 H CB -0.035 29.870 29.762 0.238 0.000 1.807 71 H HN 0.240 nan 8.280 nan 0.000 0.554 72 T N -0.207 114.429 114.554 0.137 0.000 2.795 72 T HA -0.012 4.338 4.350 0.000 0.000 0.314 72 T C -1.460 173.223 174.700 -0.029 0.000 1.069 72 T CA -1.618 60.502 62.100 0.033 0.000 1.071 72 T CB 1.033 69.885 68.868 -0.027 0.000 0.988 72 T HN 0.161 nan 8.240 nan 0.000 0.543 73 P HA -0.044 nan 4.420 nan 0.000 0.216 73 P C 1.676 178.919 177.300 -0.095 0.000 1.150 73 P CA 1.502 64.540 63.100 -0.104 0.000 0.837 73 P CB -0.350 31.300 31.700 -0.083 0.000 0.786 74 A N -0.573 122.185 122.820 -0.103 0.000 1.877 74 A HA -0.171 4.149 4.320 0.000 0.000 0.216 74 A C 2.356 179.938 177.584 -0.003 0.000 1.186 74 A CA 1.892 53.877 52.037 -0.088 0.000 0.620 74 A CB -1.712 17.094 19.000 -0.323 0.000 0.822 74 A HN 0.043 nan 8.150 nan 0.000 0.443 75 V N -0.038 119.861 119.914 -0.025 0.000 2.407 75 V HA -0.303 3.817 4.120 0.000 0.000 0.248 75 V C 2.715 178.720 176.094 -0.149 0.000 1.055 75 V CA 2.325 64.621 62.300 -0.007 0.000 1.049 75 V CB -0.730 31.079 31.823 -0.024 0.000 0.662 75 V HN 0.779 nan 8.190 nan 0.000 0.455 76 Q N -0.258 119.435 119.800 -0.177 0.000 2.119 76 Q HA -0.211 4.129 4.340 0.000 0.000 0.201 76 Q C 2.424 178.213 176.000 -0.353 0.000 0.972 76 Q CA 1.438 57.069 55.803 -0.286 0.000 0.847 76 Q CB -0.073 28.526 28.738 -0.232 0.000 0.903 76 Q HN 0.497 nan 8.270 nan 0.000 0.433 77 K N -0.405 119.857 120.400 -0.231 0.000 2.063 77 K HA -0.144 4.176 4.320 0.000 0.000 0.208 77 K C 1.961 178.385 176.600 -0.294 0.000 1.048 77 K CA 1.317 57.446 56.287 -0.264 0.000 0.928 77 K CB -0.405 32.014 32.500 -0.135 0.000 0.713 77 K HN 0.398 nan 8.250 nan 0.000 0.442 78 G N 1.375 110.127 108.800 -0.080 0.000 2.440 78 G HA2 -0.242 3.718 3.960 0.000 0.000 0.218 78 G HA3 -0.242 3.718 3.960 0.000 0.000 0.218 78 G C 1.570 176.453 174.900 -0.029 0.000 1.154 78 G CA 0.674 45.810 45.100 0.059 0.000 0.767 78 G HN 0.185 nan 8.290 nan 0.000 0.552 79 L N -0.181 120.897 121.223 -0.242 0.000 2.046 79 L HA -0.058 4.282 4.340 0.000 0.000 0.208 79 L C 3.180 179.910 176.870 -0.234 0.000 1.077 79 L CA 1.148 55.780 54.840 -0.346 0.000 0.747 79 L CB -0.343 41.294 42.059 -0.704 0.000 0.896 79 L HN 0.148 nan 8.230 nan 0.000 0.432 80 R N -1.047 119.244 120.500 -0.348 0.000 2.083 80 R HA -0.192 4.148 4.340 0.000 0.000 0.237 80 R C 2.342 178.800 176.300 0.264 0.000 1.137 80 R CA 1.669 57.876 56.100 0.178 0.000 0.951 80 R CB -0.680 29.675 30.300 0.091 0.000 0.851 80 R HN 0.222 nan 8.270 nan 0.000 0.434 81 Y N 0.488 120.887 120.300 0.165 0.000 2.165 81 Y HA -0.125 4.425 4.550 0.000 0.000 0.286 81 Y C 2.673 178.677 175.900 0.173 0.000 1.155 81 Y CA 1.308 59.492 58.100 0.140 0.000 1.164 81 Y CB -1.150 37.359 38.460 0.082 0.000 0.978 81 Y HN 0.188 nan 8.280 nan 0.000 0.513 82 G N -0.806 108.194 108.800 0.333 0.000 2.418 82 G HA2 -0.292 3.668 3.960 0.000 0.000 0.217 82 G HA3 -0.292 3.668 3.960 0.000 0.000 0.217 82 G C 1.708 176.820 174.900 0.354 0.000 1.158 82 G CA 1.148 46.417 45.100 0.283 0.000 0.771 82 G HN 0.320 nan 8.290 nan 0.000 0.545 83 M N 0.524 120.390 119.600 0.444 0.000 2.175 83 M HA 0.181 4.661 4.480 0.000 0.000 0.264 83 M C 2.291 178.910 176.300 0.531 0.000 1.063 83 M CA 1.098 56.733 55.300 0.557 0.000 1.119 83 M CB -0.350 32.685 32.600 0.726 0.000 1.377 83 M HN 0.237 nan 8.290 nan 0.000 0.415 84 I N -0.733 120.101 120.570 0.439 0.000 2.252 84 I HA -0.304 3.866 4.170 0.000 0.000 0.245 84 I C 2.026 178.253 176.117 0.183 0.000 1.102 84 I CA 1.143 62.587 61.300 0.240 0.000 1.385 84 I CB -0.505 37.582 38.000 0.144 0.000 1.064 84 I HN 0.286 nan 8.210 nan 0.000 0.414 85 L N -0.450 120.905 121.223 0.220 0.000 2.093 85 L HA -0.204 4.136 4.340 0.000 0.000 0.208 85 L C 2.554 179.525 176.870 0.169 0.000 1.085 85 L CA 1.090 56.026 54.840 0.159 0.000 0.755 85 L CB -0.632 41.524 42.059 0.161 0.000 0.904 85 L HN 0.187 nan 8.230 nan 0.000 0.435 86 F N 0.947 120.968 119.950 0.118 0.000 2.171 86 F HA -0.213 4.314 4.527 0.000 0.000 0.300 86 F C 2.189 178.024 175.800 0.059 0.000 1.090 86 F CA 1.407 59.471 58.000 0.107 0.000 1.293 86 F CB -0.187 38.906 39.000 0.155 0.000 1.013 86 F HN -0.101 nan 8.300 nan 0.000 0.486 87 I N -0.250 120.282 120.570 -0.064 0.000 2.315 87 I HA -0.287 3.883 4.170 0.000 0.000 0.248 87 I C 2.364 178.251 176.117 -0.383 0.000 1.117 87 I CA 1.094 62.178 61.300 -0.361 0.000 1.404 87 I CB -0.377 37.523 38.000 -0.166 0.000 1.071 87 I HN 0.109 nan 8.210 nan 0.000 0.419 88 I N 0.468 120.937 120.570 -0.168 0.000 2.163 88 I HA -0.337 3.833 4.170 0.000 0.000 0.243 88 I C 2.703 178.756 176.117 -0.106 0.000 1.085 88 I CA 1.940 63.175 61.300 -0.107 0.000 1.347 88 I CB -0.363 37.616 38.000 -0.036 0.000 1.044 88 I HN 0.324 nan 8.210 nan 0.000 0.408 89 S N -0.140 115.486 115.700 -0.122 0.000 2.428 89 S HA -0.107 4.363 4.470 0.000 0.000 0.230 89 S C 1.775 176.321 174.600 -0.090 0.000 1.014 89 S CA 0.629 58.785 58.200 -0.074 0.000 0.957 89 S CB -0.322 62.847 63.200 -0.051 0.000 0.784 89 S HN 0.416 nan 8.310 nan 0.000 0.499 90 E N 1.130 121.175 120.200 -0.259 0.000 2.106 90 E HA -0.049 4.301 4.350 0.000 0.000 0.192 90 E C 2.212 178.931 176.600 0.198 0.000 0.984 90 E CA 1.097 57.430 56.400 -0.112 0.000 0.806 90 E CB -0.380 29.075 29.700 -0.408 0.000 0.750 90 E HN 0.461 nan 8.360 nan 0.000 0.458 91 V N 1.744 121.677 119.914 0.031 0.000 2.343 91 V HA -0.226 3.894 4.120 0.000 0.000 0.247 91 V C 2.382 178.593 176.094 0.195 0.000 1.051 91 V CA 1.152 63.560 62.300 0.179 0.000 1.036 91 V CB -0.340 31.500 31.823 0.028 0.000 0.654 91 V HN 0.273 nan 8.190 nan 0.000 0.451 92 L N -1.313 119.983 121.223 0.122 0.000 2.156 92 L HA -0.094 4.246 4.340 0.000 0.000 0.208 92 L C 2.272 179.239 176.870 0.162 0.000 1.095 92 L CA 1.869 56.777 54.840 0.113 0.000 0.770 92 L CB -1.073 41.028 42.059 0.071 0.000 0.914 92 L HN 0.395 nan 8.230 nan 0.000 0.439 93 F N 0.674 120.630 119.950 0.010 0.000 2.051 93 F HA -0.250 4.277 4.527 0.000 0.000 0.296 93 F C 2.385 178.146 175.800 -0.065 0.000 1.122 93 F CA 1.504 59.449 58.000 -0.092 0.000 1.201 93 F CB -0.715 38.213 39.000 -0.121 0.000 0.978 93 F HN -0.067 nan 8.300 nan 0.000 0.472 94 F N 0.444 120.484 119.950 0.151 0.000 2.192 94 F HA -0.244 4.283 4.527 0.000 0.000 0.301 94 F C 2.501 178.462 175.800 0.268 0.000 1.079 94 F CA 1.899 60.034 58.000 0.224 0.000 1.303 94 F CB -1.148 38.060 39.000 0.346 0.000 1.024 94 F HN -0.074 nan 8.300 nan 0.000 0.494 95 T N -0.820 113.934 114.554 0.333 0.000 2.803 95 T HA -0.161 4.189 4.350 0.000 0.000 0.269 95 T C 2.283 177.142 174.700 0.266 0.000 1.052 95 T CA 1.356 63.634 62.100 0.296 0.000 1.136 95 T CB -0.845 68.113 68.868 0.151 0.000 0.864 95 T HN 0.473 nan 8.240 nan 0.000 0.467 96 G N 0.143 108.922 108.800 -0.035 0.000 2.443 96 G HA2 -0.070 3.890 3.960 0.000 0.000 0.219 96 G HA3 -0.070 3.890 3.960 0.000 0.000 0.219 96 G C 1.145 175.895 174.900 -0.250 0.000 1.131 96 G CA 0.171 45.164 45.100 -0.178 0.000 0.775 96 G HN 0.441 nan 8.290 nan 0.000 0.547 97 F N 0.365 120.284 119.950 -0.052 0.000 2.146 97 F HA 0.154 4.681 4.527 0.000 0.000 0.298 97 F C 2.321 178.111 175.800 -0.017 0.000 1.096 97 F CA 0.428 58.370 58.000 -0.096 0.000 1.275 97 F CB -0.816 38.044 39.000 -0.233 0.000 1.008 97 F HN 0.060 nan 8.300 nan 0.000 0.480 98 F N -1.196 118.943 119.950 0.316 0.000 2.126 98 F HA -0.264 4.263 4.527 0.000 0.000 0.299 98 F C 2.345 178.408 175.800 0.438 0.000 1.096 98 F CA 1.369 59.567 58.000 0.329 0.000 1.255 98 F CB -0.944 38.243 39.000 0.311 0.000 0.997 98 F HN 0.071 nan 8.300 nan 0.000 0.479 99 W N 1.421 122.916 121.300 0.326 0.000 2.335 99 W HA -0.209 4.451 4.660 0.000 0.000 0.311 99 W C 2.412 179.032 176.519 0.168 0.000 1.213 99 W CA 1.968 59.446 57.345 0.223 0.000 1.274 99 W CB -1.092 28.418 29.460 0.083 0.000 1.148 99 W HN 0.013 nan 8.180 nan 0.000 0.498 100 A N 0.102 123.130 122.820 0.347 0.000 1.908 100 A HA -0.253 4.067 4.320 0.000 0.000 0.218 100 A C 2.062 179.761 177.584 0.192 0.000 1.181 100 A CA 1.871 54.003 52.037 0.158 0.000 0.627 100 A CB -1.622 17.424 19.000 0.077 0.000 0.818 100 A HN 0.371 nan 8.150 nan 0.000 0.445 101 F N -0.800 119.173 119.950 0.038 0.000 2.102 101 F HA -0.167 4.360 4.527 0.000 0.000 0.298 101 F C 2.108 177.771 175.800 -0.228 0.000 1.105 101 F CA 1.679 59.588 58.000 -0.153 0.000 1.239 101 F CB -0.491 38.320 39.000 -0.315 0.000 0.991 101 F HN 0.312 nan 8.300 nan 0.000 0.474 102 Y N -0.912 119.349 120.300 -0.066 0.000 2.242 102 Y HA -0.227 4.323 4.550 0.000 0.000 0.291 102 Y C 2.684 178.475 175.900 -0.182 0.000 1.137 102 Y CA 1.729 59.693 58.100 -0.227 0.000 1.181 102 Y CB -0.839 37.585 38.460 -0.060 0.000 0.989 102 Y HN 0.236 nan 8.280 nan 0.000 0.527 103 H N -0.486 118.643 119.070 0.099 0.000 2.289 103 H HA -0.191 4.365 4.556 0.000 0.000 0.296 103 H C 2.253 177.533 175.328 -0.079 0.000 1.091 103 H CA 2.281 58.375 56.048 0.077 0.000 1.274 103 H CB -0.085 29.787 29.762 0.184 0.000 1.364 103 H HN 0.121 nan 8.280 nan 0.000 0.490 104 S N -0.847 114.834 115.700 -0.032 0.000 2.387 104 S HA -0.146 4.324 4.470 0.000 0.000 0.226 104 S C 2.262 176.593 174.600 -0.448 0.000 1.026 104 S CA 1.066 59.194 58.200 -0.121 0.000 0.972 104 S CB -0.159 63.004 63.200 -0.061 0.000 0.814 104 S HN 0.694 nan 8.310 nan 0.000 0.477 105 S N 1.120 116.246 115.700 -0.957 0.000 2.486 105 S HA 0.238 4.708 4.470 0.000 0.000 0.220 105 S C 1.666 175.987 174.600 -0.464 0.000 1.011 105 S CA 0.034 57.398 58.200 -1.393 0.000 0.921 105 S CB -0.445 61.336 63.200 -2.365 0.000 0.785 105 S HN 0.362 nan 8.310 nan 0.000 0.517 106 L N 0.882 121.959 121.223 -0.242 0.000 2.240 106 L HA 0.286 4.626 4.340 0.000 0.000 0.211 106 L C 1.471 178.299 176.870 -0.070 0.000 1.106 106 L CA 0.901 55.709 54.840 -0.052 0.000 0.793 106 L CB -0.209 41.822 42.059 -0.047 0.000 0.927 106 L HN 0.480 nan 8.230 nan 0.000 0.446 107 A N -0.050 122.697 122.820 -0.122 0.000 3.297 107 A HA 0.457 4.777 4.320 0.000 0.000 0.304 107 A C -2.453 175.115 177.584 -0.027 0.000 0.963 107 A CA -1.043 50.942 52.037 -0.087 0.000 0.935 107 A CB -0.375 18.526 19.000 -0.164 0.000 1.093 107 A HN -0.103 nan 8.150 nan 0.000 0.480 108 P HA 0.202 nan 4.420 nan 0.000 0.268 108 P C 0.636 177.988 177.300 0.086 0.000 1.204 108 P CA 0.603 63.788 63.100 0.142 0.000 0.768 108 P CB 0.802 32.627 31.700 0.209 0.000 0.842 109 T N 0.443 115.052 114.554 0.092 0.000 2.881 109 T HA 0.330 4.680 4.350 0.000 0.000 0.278 109 T C -1.855 172.869 174.700 0.040 0.000 0.982 109 T CA -1.998 60.136 62.100 0.057 0.000 0.989 109 T CB 0.465 69.370 68.868 0.061 0.000 1.058 109 T HN 0.070 nan 8.240 nan 0.000 0.529 110 P HA -0.061 nan 4.420 nan 0.000 0.217 110 P C 1.127 178.431 177.300 0.007 0.000 1.148 110 P CA 0.989 64.097 63.100 0.012 0.000 0.828 110 P CB 0.009 31.715 31.700 0.009 0.000 0.783 111 E N -0.837 119.371 120.200 0.013 0.000 2.204 111 E HA -0.097 4.253 4.350 0.000 0.000 0.195 111 E C 1.633 178.228 176.600 -0.008 0.000 0.990 111 E CA 0.798 57.200 56.400 0.005 0.000 0.821 111 E CB -0.691 29.017 29.700 0.013 0.000 0.750 111 E HN 0.276 nan 8.360 nan 0.000 0.477 112 L N -1.240 119.981 121.223 -0.003 0.000 2.554 112 L HA 0.185 4.525 4.340 0.000 0.000 0.226 112 L C 1.237 178.071 176.870 -0.060 0.000 1.137 112 L CA 0.482 55.300 54.840 -0.037 0.000 0.863 112 L CB -0.068 41.986 42.059 -0.008 0.000 0.985 112 L HN 0.357 nan 8.230 nan 0.000 0.451 113 G N -0.550 108.229 108.800 -0.035 0.000 2.148 113 G HA2 -0.183 3.777 3.960 0.000 0.000 0.203 113 G HA3 -0.183 3.777 3.960 0.000 0.000 0.203 113 G C 0.838 175.724 174.900 -0.023 0.000 0.993 113 G CA -0.053 45.023 45.100 -0.041 0.000 0.661 113 G HN 0.527 nan 8.290 nan 0.000 0.518 114 G N -1.182 107.618 108.800 -0.000 0.000 2.379 114 G HA2 0.028 3.988 3.960 0.000 0.000 0.297 114 G HA3 0.028 3.988 3.960 0.000 0.000 0.297 114 G C 1.020 175.935 174.900 0.026 0.000 1.004 114 G CA 1.427 46.538 45.100 0.019 0.000 0.921 114 G HN 2.429 nan 8.290 nan 0.000 0.511 115 C N -3.426 115.890 119.300 0.028 0.000 3.241 115 C HA 0.883 5.343 4.460 0.000 0.000 0.312 115 C C -0.393 174.647 174.990 0.083 0.000 1.350 115 C CA -1.897 57.142 59.018 0.035 0.000 1.415 115 C CB 1.903 29.627 27.740 -0.027 0.000 1.770 115 C HN 0.722 nan 8.230 nan 0.000 0.466 116 W N 2.720 123.951 121.300 -0.115 0.000 2.683 116 W HA 0.562 5.222 4.660 0.000 0.000 0.329 116 W C -2.430 173.982 176.519 -0.178 0.000 1.037 116 W CA -1.538 55.723 57.345 -0.139 0.000 1.232 116 W CB 1.886 31.253 29.460 -0.155 0.000 1.390 116 W HN 0.805 nan 8.180 nan 0.000 0.465 117 P HA 0.219 nan 4.420 nan 0.000 0.270 117 P C -2.563 174.248 177.300 -0.816 0.000 1.223 117 P CA -0.923 61.456 63.100 -1.200 0.000 0.785 117 P CB -0.105 31.016 31.700 -0.966 0.000 0.923 118 P HA 0.021 nan 4.420 nan 0.000 0.268 118 P C -0.151 176.890 177.300 -0.432 0.000 1.208 118 P CA 0.263 63.060 63.100 -0.505 0.000 0.777 118 P CB -0.089 31.344 31.700 -0.445 0.000 0.875 119 T N 2.313 116.696 114.554 -0.285 0.000 2.867 119 T HA 0.219 4.569 4.350 0.000 0.000 0.290 119 T C 1.468 176.002 174.700 -0.278 0.000 1.025 119 T CA 1.849 63.805 62.100 -0.241 0.000 1.146 119 T CB -0.653 68.123 68.868 -0.153 0.000 1.024 119 T HN 0.851 nan 8.240 nan 0.000 0.519 120 G N 2.844 111.453 108.800 -0.318 0.000 2.213 120 G HA2 -0.196 3.764 3.960 0.000 0.000 0.236 120 G HA3 -0.196 3.764 3.960 0.000 0.000 0.236 120 G C 0.158 174.763 174.900 -0.492 0.000 0.991 120 G CA -0.478 44.438 45.100 -0.307 0.000 0.629 120 G HN 0.647 nan 8.290 nan 0.000 0.517 121 I N 2.554 122.741 120.570 -0.638 0.000 2.365 121 I HA 0.348 4.518 4.170 0.000 0.000 0.291 121 I C -0.089 175.515 176.117 -0.856 0.000 1.004 121 I CA -0.517 60.337 61.300 -0.744 0.000 1.311 121 I CB 0.894 38.247 38.000 -1.079 0.000 1.401 121 I HN 0.131 nan 8.210 nan 0.000 0.491 122 H N 6.169 125.102 119.070 -0.230 0.000 2.683 122 H HA 0.342 4.898 4.556 0.000 0.000 0.270 122 H C -2.233 173.069 175.328 -0.043 0.000 1.201 122 H CA -1.800 54.174 56.048 -0.124 0.000 1.277 122 H CB 0.623 30.360 29.762 -0.042 0.000 1.400 122 H HN 0.270 nan 8.280 nan 0.000 0.504 123 P HA 0.008 nan 4.420 nan 0.000 0.269 123 P C 0.572 178.000 177.300 0.214 0.000 1.215 123 P CA -0.392 62.721 63.100 0.022 0.000 0.780 123 P CB 1.041 32.722 31.700 -0.031 0.000 0.898 124 L N 1.670 123.093 121.223 0.333 0.000 2.506 124 L HA 0.033 4.373 4.340 0.000 0.000 0.281 124 L C 1.198 178.228 176.870 0.266 0.000 1.228 124 L CA -0.014 55.015 54.840 0.316 0.000 0.850 124 L CB -0.233 42.087 42.059 0.436 0.000 1.110 124 L HN 0.432 nan 8.230 nan 0.000 0.496 125 N N 4.099 122.922 118.700 0.205 0.000 2.452 125 N HA 0.073 4.813 4.740 0.000 0.000 0.266 125 N C -1.607 174.025 175.510 0.203 0.000 1.175 125 N CA -1.728 51.422 53.050 0.166 0.000 0.945 125 N CB 1.097 39.650 38.487 0.111 0.000 1.063 125 N HN 0.299 nan 8.380 nan 0.000 0.472 126 P HA -0.078 nan 4.420 nan 0.000 0.230 126 P C 0.808 178.200 177.300 0.153 0.000 1.158 126 P CA 0.445 63.661 63.100 0.193 0.000 0.769 126 P CB 0.484 32.209 31.700 0.042 0.000 0.807 127 L N -0.827 120.440 121.223 0.073 0.000 2.607 127 L HA 0.239 4.579 4.340 0.000 0.000 0.228 127 L C 1.635 178.529 176.870 0.040 0.000 1.123 127 L CA 0.587 55.444 54.840 0.028 0.000 0.890 127 L CB -0.897 41.158 42.059 -0.007 0.000 1.103 127 L HN -0.006 nan 8.230 nan 0.000 0.468 128 E N -1.307 118.935 120.200 0.069 0.000 3.651 128 E HA 0.109 4.459 4.350 0.000 0.000 0.355 128 E C 1.636 178.259 176.600 0.039 0.000 0.603 128 E CA -0.037 56.394 56.400 0.052 0.000 1.746 128 E CB 0.162 29.901 29.700 0.065 0.000 2.323 128 E HN -0.145 nan 8.360 nan 0.000 0.497 129 V N 2.043 121.983 119.914 0.045 0.000 2.407 129 V HA -0.159 3.961 4.120 0.000 0.000 0.248 129 V C -1.150 174.926 176.094 -0.030 0.000 1.055 129 V CA 1.932 64.228 62.300 -0.007 0.000 1.049 129 V CB -1.449 30.374 31.823 0.001 0.000 0.662 129 V HN 0.318 nan 8.190 nan 0.000 0.455 130 P HA -0.128 nan 4.420 nan 0.000 0.218 130 P C 1.845 179.140 177.300 -0.008 0.000 1.149 130 P CA 0.976 64.103 63.100 0.045 0.000 0.817 130 P CB -0.005 31.728 31.700 0.055 0.000 0.785 131 L N -0.676 120.541 121.223 -0.011 0.000 2.027 131 L HA -0.104 4.236 4.340 0.000 0.000 0.206 131 L C 2.109 178.890 176.870 -0.148 0.000 1.074 131 L CA 1.664 56.412 54.840 -0.154 0.000 0.745 131 L CB -1.664 40.363 42.059 -0.053 0.000 0.898 131 L HN -0.127 nan 8.230 nan 0.000 0.433 132 L N 0.323 121.487 121.223 -0.099 0.000 2.021 132 L HA -0.294 4.046 4.340 0.000 0.000 0.215 132 L C 2.311 179.081 176.870 -0.167 0.000 1.074 132 L CA 1.932 56.704 54.840 -0.112 0.000 0.760 132 L CB -1.278 40.709 42.059 -0.120 0.000 0.889 132 L HN 0.407 nan 8.230 nan 0.000 0.433 133 N N -1.028 117.531 118.700 -0.237 0.000 2.149 133 N HA -0.153 4.587 4.740 0.000 0.000 0.188 133 N C 1.702 177.097 175.510 -0.191 0.000 1.019 133 N CA 1.866 54.724 53.050 -0.321 0.000 0.857 133 N CB -0.496 37.615 38.487 -0.626 0.000 0.997 133 N HN 0.474 nan 8.380 nan 0.000 0.426 134 T N 0.475 114.976 114.554 -0.088 0.000 2.708 134 T HA -0.142 4.208 4.350 0.000 0.000 0.266 134 T C 2.189 176.862 174.700 -0.045 0.000 1.037 134 T CA 1.816 63.922 62.100 0.009 0.000 1.146 134 T CB -0.463 68.262 68.868 -0.237 0.000 0.865 134 T HN 0.475 nan 8.240 nan 0.000 0.435 135 S N 1.197 116.858 115.700 -0.066 0.000 2.399 135 S HA -0.085 4.385 4.470 0.000 0.000 0.231 135 S C 2.150 176.757 174.600 0.013 0.000 1.022 135 S CA 0.960 59.149 58.200 -0.019 0.000 0.983 135 S CB -0.884 62.308 63.200 -0.012 0.000 0.803 135 S HN 0.294 nan 8.310 nan 0.000 0.480 136 V N 1.798 121.712 119.914 0.001 0.000 2.379 136 V HA -0.018 4.102 4.120 0.000 0.000 0.245 136 V C 2.559 178.679 176.094 0.045 0.000 1.044 136 V CA 1.558 63.891 62.300 0.056 0.000 1.036 136 V CB -0.699 31.142 31.823 0.030 0.000 0.664 136 V HN 0.471 nan 8.190 nan 0.000 0.453 137 L N -0.897 120.293 121.223 -0.055 0.000 2.093 137 L HA -0.142 4.198 4.340 0.000 0.000 0.208 137 L C 2.380 179.239 176.870 -0.017 0.000 1.085 137 L CA 1.332 56.092 54.840 -0.134 0.000 0.755 137 L CB -0.402 41.431 42.059 -0.378 0.000 0.904 137 L HN 0.312 nan 8.230 nan 0.000 0.435 138 L N -0.401 120.832 121.223 0.017 0.000 2.046 138 L HA -0.198 4.142 4.340 0.000 0.000 0.208 138 L C 2.830 179.761 176.870 0.101 0.000 1.077 138 L CA 1.229 56.105 54.840 0.060 0.000 0.747 138 L CB -0.588 41.499 42.059 0.047 0.000 0.896 138 L HN 0.238 nan 8.230 nan 0.000 0.432 139 A N -0.253 122.626 122.820 0.098 0.000 1.969 139 A HA -0.197 4.123 4.320 0.000 0.000 0.218 139 A C 2.469 180.155 177.584 0.170 0.000 1.169 139 A CA 1.796 53.906 52.037 0.122 0.000 0.635 139 A CB -0.580 18.485 19.000 0.109 0.000 0.810 139 A HN 0.532 nan 8.150 nan 0.000 0.445 140 S N -0.698 115.123 115.700 0.202 0.000 2.453 140 S HA 0.093 4.563 4.470 0.000 0.000 0.231 140 S C 1.885 176.710 174.600 0.375 0.000 1.005 140 S CA 1.074 59.453 58.200 0.298 0.000 0.949 140 S CB -0.689 62.791 63.200 0.467 0.000 0.774 140 S HN 0.588 nan 8.310 nan 0.000 0.510 141 G N 1.240 110.231 108.800 0.319 0.000 2.421 141 G HA2 -0.032 3.928 3.960 0.000 0.000 0.217 141 G HA3 -0.032 3.928 3.960 0.000 0.000 0.217 141 G C 1.344 176.447 174.900 0.338 0.000 1.143 141 G CA 0.842 46.163 45.100 0.368 0.000 0.784 141 G HN 0.472 nan 8.290 nan 0.000 0.541 142 V N 1.701 121.767 119.914 0.253 0.000 2.407 142 V HA -0.144 3.976 4.120 0.000 0.000 0.245 142 V C 3.218 179.488 176.094 0.293 0.000 1.041 142 V CA 2.212 64.653 62.300 0.236 0.000 1.040 142 V CB -0.171 31.753 31.823 0.168 0.000 0.671 142 V HN 0.582 nan 8.190 nan 0.000 0.455 143 S N -0.151 115.717 115.700 0.281 0.000 2.406 143 S HA -0.098 4.372 4.470 0.000 0.000 0.228 143 S C 2.036 176.768 174.600 0.219 0.000 1.020 143 S CA 1.348 59.741 58.200 0.322 0.000 0.965 143 S CB -0.552 62.799 63.200 0.251 0.000 0.798 143 S HN 0.521 nan 8.310 nan 0.000 0.488 144 I N 1.682 122.357 120.570 0.174 0.000 2.493 144 I HA -0.144 4.026 4.170 0.000 0.000 0.254 144 I C 2.014 178.298 176.117 0.280 0.000 1.160 144 I CA 1.273 62.648 61.300 0.124 0.000 1.445 144 I CB -0.335 37.642 38.000 -0.039 0.000 1.086 144 I HN 0.329 nan 8.210 nan 0.000 0.433 145 T N -0.026 114.746 114.554 0.364 0.000 2.812 145 T HA -0.218 4.132 4.350 0.000 0.000 0.264 145 T C 1.304 176.312 174.700 0.513 0.000 1.042 145 T CA 1.307 63.686 62.100 0.464 0.000 1.140 145 T CB -0.458 68.655 68.868 0.409 0.000 0.870 145 T HN 0.606 nan 8.240 nan 0.000 0.445 146 W N 2.806 124.235 121.300 0.216 0.000 2.321 146 W HA -0.107 4.553 4.660 0.000 0.000 0.306 146 W C 2.481 179.093 176.519 0.156 0.000 1.217 146 W CA 0.888 58.323 57.345 0.151 0.000 1.257 146 W CB -1.063 28.447 29.460 0.083 0.000 1.145 146 W HN 0.257 nan 8.180 nan 0.000 0.509 147 A N -0.676 122.090 122.820 -0.090 0.000 1.902 147 A HA -0.277 4.043 4.320 0.000 0.000 0.217 147 A C 2.154 179.652 177.584 -0.144 0.000 1.181 147 A CA 1.941 53.814 52.037 -0.273 0.000 0.623 147 A CB -1.586 17.306 19.000 -0.179 0.000 0.818 147 A HN 0.651 nan 8.150 nan 0.000 0.443 148 H N -1.661 117.429 119.070 0.033 0.000 2.319 148 H HA -0.195 4.361 4.556 0.000 0.000 0.299 148 H C 2.063 177.303 175.328 -0.147 0.000 1.092 148 H CA 1.658 57.701 56.048 -0.008 0.000 1.302 148 H CB -0.122 29.783 29.762 0.239 0.000 1.373 148 H HN 0.647 nan 8.280 nan 0.000 0.497 149 H N -0.634 118.429 119.070 -0.012 0.000 2.423 149 H HA -0.063 4.493 4.556 0.000 0.000 0.297 149 H C 2.524 177.831 175.328 -0.036 0.000 1.075 149 H CA 1.162 57.176 56.048 -0.056 0.000 1.342 149 H CB 0.236 30.043 29.762 0.075 0.000 1.395 149 H HN 0.321 nan 8.280 nan 0.000 0.530 150 S N 0.651 116.396 115.700 0.075 0.000 2.371 150 S HA -0.095 4.375 4.470 0.000 0.000 0.224 150 S C 2.208 176.747 174.600 -0.101 0.000 1.029 150 S CA 0.450 58.672 58.200 0.036 0.000 0.978 150 S CB -0.221 62.970 63.200 -0.016 0.000 0.833 150 S HN 0.145 nan 8.310 nan 0.000 0.466 151 L N 1.972 123.042 121.223 -0.256 0.000 2.012 151 L HA -0.039 4.301 4.340 0.000 0.000 0.210 151 L C 2.105 178.839 176.870 -0.226 0.000 1.073 151 L CA 1.903 56.533 54.840 -0.350 0.000 0.748 151 L CB -0.726 40.919 42.059 -0.690 0.000 0.891 151 L HN 0.323 nan 8.230 nan 0.000 0.431 152 M N -1.045 118.417 119.600 -0.230 0.000 2.159 152 M HA -0.187 4.293 4.480 0.000 0.000 0.263 152 M C 1.699 177.976 176.300 -0.037 0.000 1.063 152 M CA 1.628 56.857 55.300 -0.118 0.000 1.110 152 M CB -0.365 32.107 32.600 -0.214 0.000 1.374 152 M HN 0.287 nan 8.290 nan 0.000 0.411 153 E N -0.121 120.066 120.200 -0.023 0.000 2.502 153 E HA 0.090 4.441 4.350 0.000 0.000 0.194 153 E C 0.992 177.605 176.600 0.022 0.000 1.062 153 E CA 0.297 56.711 56.400 0.023 0.000 0.867 153 E CB 0.030 29.765 29.700 0.059 0.000 0.888 153 E HN 0.675 nan 8.360 nan 0.000 0.510 154 G N 2.639 111.437 108.800 -0.003 0.000 2.147 154 G HA2 -0.250 3.710 3.960 0.000 0.000 0.244 154 G HA3 -0.250 3.710 3.960 0.000 0.000 0.244 154 G C -0.269 174.632 174.900 0.000 0.000 1.005 154 G CA 0.267 45.370 45.100 0.005 0.000 0.713 154 G HN 0.311 nan 8.290 nan 0.000 0.515 155 D N -0.104 120.293 120.400 -0.004 0.000 2.467 155 D HA 0.348 4.988 4.640 0.000 0.000 0.220 155 D C 1.459 177.715 176.300 -0.074 0.000 1.103 155 D CA -0.724 53.279 54.000 0.005 0.000 0.886 155 D CB 0.482 41.353 40.800 0.119 0.000 1.025 155 D HN 0.333 nan 8.370 nan 0.000 0.514 156 R N 3.874 124.308 120.500 -0.110 0.000 2.081 156 R HA -0.151 4.189 4.340 0.000 0.000 0.235 156 R C 1.793 177.950 176.300 -0.238 0.000 1.131 156 R CA 1.393 57.378 56.100 -0.191 0.000 0.960 156 R CB 0.135 30.323 30.300 -0.188 0.000 0.856 156 R HN 0.301 nan 8.270 nan 0.000 0.436 157 K N -0.619 119.641 120.400 -0.234 0.000 2.057 157 K HA -0.165 4.155 4.320 0.000 0.000 0.206 157 K C 1.781 178.216 176.600 -0.276 0.000 1.050 157 K CA 1.828 57.947 56.287 -0.280 0.000 0.935 157 K CB -0.137 32.169 32.500 -0.323 0.000 0.715 157 K HN 0.412 nan 8.250 nan 0.000 0.439 158 H N -0.345 118.697 119.070 -0.047 0.000 2.421 158 H HA -0.085 4.471 4.556 0.000 0.000 0.298 158 H C 2.046 177.174 175.328 -0.334 0.000 1.087 158 H CA 1.460 57.491 56.048 -0.029 0.000 1.330 158 H CB 0.115 30.023 29.762 0.243 0.000 1.388 158 H HN 0.175 nan 8.280 nan 0.000 0.526 159 M N 0.532 119.992 119.600 -0.234 0.000 2.099 159 M HA -0.123 4.357 4.480 0.000 0.000 0.262 159 M C 1.886 177.970 176.300 -0.360 0.000 1.067 159 M CA 1.535 56.612 55.300 -0.371 0.000 1.124 159 M CB -0.401 31.983 32.600 -0.361 0.000 1.353 159 M HN 0.323 nan 8.290 nan 0.000 0.410 160 L N -0.242 120.800 121.223 -0.303 0.000 2.093 160 L HA -0.223 4.117 4.340 0.000 0.000 0.208 160 L C 2.639 179.490 176.870 -0.033 0.000 1.085 160 L CA 1.325 56.015 54.840 -0.249 0.000 0.755 160 L CB -0.628 41.215 42.059 -0.360 0.000 0.904 160 L HN 0.450 nan 8.230 nan 0.000 0.435 161 Q N -0.084 119.650 119.800 -0.110 0.000 2.046 161 Q HA -0.214 4.126 4.340 0.000 0.000 0.200 161 Q C 2.315 178.246 176.000 -0.114 0.000 0.975 161 Q CA 1.655 57.450 55.803 -0.013 0.000 0.836 161 Q CB -0.075 28.692 28.738 0.048 0.000 0.896 161 Q HN 0.509 nan 8.270 nan 0.000 0.428 162 A N 0.731 123.190 122.820 -0.601 0.000 1.902 162 A HA -0.175 4.145 4.320 0.000 0.000 0.217 162 A C 1.953 179.371 177.584 -0.276 0.000 1.181 162 A CA 1.301 52.882 52.037 -0.760 0.000 0.623 162 A CB -0.681 17.418 19.000 -1.502 0.000 0.818 162 A HN 0.483 nan 8.150 nan 0.000 0.443 163 L N -1.625 119.492 121.223 -0.177 0.000 2.156 163 L HA 0.003 4.343 4.340 0.000 0.000 0.208 163 L C 2.088 178.954 176.870 -0.007 0.000 1.095 163 L CA 1.863 56.677 54.840 -0.044 0.000 0.770 163 L CB -0.850 41.237 42.059 0.047 0.000 0.914 163 L HN 0.442 nan 8.230 nan 0.000 0.439 164 F N -0.022 119.894 119.950 -0.057 0.000 2.113 164 F HA -0.164 4.363 4.527 0.000 0.000 0.297 164 F C 2.193 177.906 175.800 -0.145 0.000 1.103 164 F CA 1.692 59.592 58.000 -0.166 0.000 1.248 164 F CB -0.285 38.660 39.000 -0.091 0.000 0.999 164 F HN 0.054 nan 8.300 nan 0.000 0.475 165 I N -0.071 120.414 120.570 -0.140 0.000 2.208 165 I HA -0.359 3.811 4.170 0.000 0.000 0.245 165 I C 2.231 178.230 176.117 -0.197 0.000 1.097 165 I CA 1.866 63.068 61.300 -0.163 0.000 1.363 165 I CB -0.953 37.092 38.000 0.074 0.000 1.051 165 I HN 0.185 nan 8.210 nan 0.000 0.413 166 T N 1.177 115.626 114.554 -0.175 0.000 2.674 166 T HA -0.152 4.198 4.350 0.000 0.000 0.265 166 T C 1.926 176.442 174.700 -0.306 0.000 1.039 166 T CA 1.496 63.476 62.100 -0.200 0.000 1.150 166 T CB -0.359 68.333 68.868 -0.295 0.000 0.864 166 T HN 0.223 nan 8.240 nan 0.000 0.427 167 I N 1.257 121.589 120.570 -0.397 0.000 2.151 167 I HA -0.233 3.937 4.170 0.000 0.000 0.243 167 I C 2.764 178.688 176.117 -0.321 0.000 1.080 167 I CA 1.310 62.368 61.300 -0.403 0.000 1.339 167 I CB -0.771 36.972 38.000 -0.427 0.000 1.039 167 I HN 0.261 nan 8.210 nan 0.000 0.409 168 T N 1.188 115.471 114.554 -0.452 0.000 2.699 168 T HA -0.183 4.167 4.350 0.000 0.000 0.268 168 T C 1.918 176.551 174.700 -0.111 0.000 1.036 168 T CA 1.402 63.282 62.100 -0.367 0.000 1.147 168 T CB -0.365 68.170 68.868 -0.554 0.000 0.862 168 T HN 0.248 nan 8.240 nan 0.000 0.446 169 L N 0.507 121.702 121.223 -0.048 0.000 2.056 169 L HA 0.008 4.348 4.340 0.000 0.000 0.207 169 L C 3.055 180.049 176.870 0.207 0.000 1.078 169 L CA 1.311 56.231 54.840 0.134 0.000 0.749 169 L CB -1.035 41.103 42.059 0.133 0.000 0.901 169 L HN 0.364 nan 8.230 nan 0.000 0.433 170 G N -0.317 108.591 108.800 0.180 0.000 2.446 170 G HA2 -0.228 3.732 3.960 0.000 0.000 0.217 170 G HA3 -0.228 3.732 3.960 0.000 0.000 0.217 170 G C 1.578 176.606 174.900 0.215 0.000 1.168 170 G CA 1.067 46.344 45.100 0.295 0.000 0.771 170 G HN 0.202 nan 8.290 nan 0.000 0.551 171 V N -0.218 119.761 119.914 0.109 0.000 2.343 171 V HA -0.178 3.942 4.120 0.000 0.000 0.247 171 V C 2.312 178.509 176.094 0.172 0.000 1.051 171 V CA 1.629 63.988 62.300 0.098 0.000 1.036 171 V CB -0.688 31.142 31.823 0.011 0.000 0.654 171 V HN 0.455 nan 8.190 nan 0.000 0.451 172 Y N 0.369 120.681 120.300 0.021 0.000 2.224 172 Y HA -0.272 4.278 4.550 0.000 0.000 0.289 172 Y C 2.262 178.181 175.900 0.032 0.000 1.146 172 Y CA 1.323 59.430 58.100 0.013 0.000 1.182 172 Y CB -0.727 37.735 38.460 0.002 0.000 0.983 172 Y HN 0.315 nan 8.280 nan 0.000 0.524 173 F N 0.314 120.200 119.950 -0.107 0.000 2.095 173 F HA -0.248 4.279 4.527 0.000 0.000 0.298 173 F C 2.236 177.913 175.800 -0.206 0.000 1.104 173 F CA 2.439 60.281 58.000 -0.262 0.000 1.232 173 F CB -0.614 38.241 39.000 -0.242 0.000 0.987 173 F HN -0.058 nan 8.300 nan 0.000 0.475 174 T N 1.811 116.479 114.554 0.190 0.000 2.720 174 T HA -0.195 4.155 4.350 0.000 0.000 0.268 174 T C 2.080 176.736 174.700 -0.074 0.000 1.037 174 T CA 1.796 63.941 62.100 0.076 0.000 1.144 174 T CB -0.522 68.425 68.868 0.132 0.000 0.864 174 T HN 0.258 nan 8.240 nan 0.000 0.444 175 L N 0.261 121.462 121.223 -0.037 0.000 2.017 175 L HA -0.042 4.298 4.340 0.000 0.000 0.208 175 L C 2.516 179.319 176.870 -0.112 0.000 1.073 175 L CA 1.177 55.996 54.840 -0.035 0.000 0.745 175 L CB -0.649 41.443 42.059 0.055 0.000 0.894 175 L HN 0.253 nan 8.230 nan 0.000 0.432 176 L N -0.704 120.378 121.223 -0.236 0.000 2.046 176 L HA -0.233 4.107 4.340 0.000 0.000 0.208 176 L C 2.687 179.382 176.870 -0.292 0.000 1.077 176 L CA 1.033 55.694 54.840 -0.299 0.000 0.747 176 L CB -0.394 41.357 42.059 -0.514 0.000 0.896 176 L HN 0.274 nan 8.230 nan 0.000 0.432 177 Q N 0.033 119.567 119.800 -0.443 0.000 2.046 177 Q HA -0.123 4.217 4.340 0.000 0.000 0.200 177 Q C 2.257 178.073 176.000 -0.307 0.000 0.975 177 Q CA 1.882 57.429 55.803 -0.427 0.000 0.836 177 Q CB -0.291 28.072 28.738 -0.626 0.000 0.896 177 Q HN 0.423 nan 8.270 nan 0.000 0.428 178 A N -0.295 122.382 122.820 -0.239 0.000 1.892 178 A HA -0.252 4.068 4.320 0.000 0.000 0.218 178 A C 2.283 179.914 177.584 0.078 0.000 1.188 178 A CA 2.251 54.237 52.037 -0.084 0.000 0.631 178 A CB -1.305 17.669 19.000 -0.044 0.000 0.822 178 A HN 0.493 nan 8.150 nan 0.000 0.447 179 S N -0.767 114.957 115.700 0.041 0.000 2.368 179 S HA -0.197 4.273 4.470 0.000 0.000 0.225 179 S C 1.926 176.638 174.600 0.186 0.000 1.030 179 S CA 1.610 59.877 58.200 0.111 0.000 0.999 179 S CB -0.426 62.803 63.200 0.048 0.000 0.844 179 S HN 0.557 nan 8.310 nan 0.000 0.459 180 E N -0.133 120.163 120.200 0.161 0.000 2.110 180 E HA -0.107 4.243 4.350 0.000 0.000 0.193 180 E C 1.877 178.710 176.600 0.389 0.000 0.988 180 E CA 1.054 57.600 56.400 0.243 0.000 0.804 180 E CB -0.437 29.436 29.700 0.290 0.000 0.745 180 E HN 0.641 nan 8.360 nan 0.000 0.458 181 Y N 0.073 120.515 120.300 0.236 0.000 2.145 181 Y HA -0.245 4.305 4.550 0.000 0.000 0.286 181 Y C 2.305 178.300 175.900 0.158 0.000 1.145 181 Y CA 0.950 59.228 58.100 0.297 0.000 1.148 181 Y CB -1.159 37.473 38.460 0.287 0.000 0.981 181 Y HN 0.185 nan 8.280 nan 0.000 0.507 182 Y N 0.953 121.382 120.300 0.216 0.000 2.181 182 Y HA -0.216 4.334 4.550 0.000 0.000 0.288 182 Y C 2.092 178.012 175.900 0.034 0.000 1.146 182 Y CA 1.709 59.861 58.100 0.087 0.000 1.164 182 Y CB 0.081 38.583 38.460 0.070 0.000 0.982 182 Y HN 0.028 nan 8.280 nan 0.000 0.515 183 E N 0.635 120.844 120.200 0.016 0.000 2.427 183 E HA 0.073 4.423 4.350 0.000 0.000 0.196 183 E C 0.622 177.132 176.600 -0.150 0.000 1.028 183 E CA 0.595 56.945 56.400 -0.083 0.000 0.864 183 E CB -0.343 29.379 29.700 0.036 0.000 0.813 183 E HN 0.389 nan 8.360 nan 0.000 0.514 184 A N 2.958 125.673 122.820 -0.176 0.000 2.440 184 A HA 0.205 4.525 4.320 0.000 0.000 0.251 184 A C -1.360 175.960 177.584 -0.441 0.000 1.089 184 A CA -0.955 50.841 52.037 -0.402 0.000 0.779 184 A CB 0.210 18.825 19.000 -0.642 0.000 1.022 184 A HN -0.094 nan 8.150 nan 0.000 0.492 185 P HA 0.103 nan 4.420 nan 0.000 0.245 185 P C -0.388 176.859 177.300 -0.089 0.000 1.212 185 P CA 0.566 63.554 63.100 -0.186 0.000 0.774 185 P CB -0.342 31.336 31.700 -0.036 0.000 0.999 186 F N -1.261 118.700 119.950 0.019 0.000 2.631 186 F HA 0.830 5.357 4.527 0.000 0.000 0.328 186 F C 0.121 176.009 175.800 0.146 0.000 1.067 186 F CA -1.147 56.885 58.000 0.053 0.000 0.969 186 F CB 0.719 39.736 39.000 0.029 0.000 1.332 186 F HN -0.245 nan 8.300 nan 0.000 0.490 187 T N -2.253 112.510 114.554 0.348 0.000 2.778 187 T HA 0.392 4.742 4.350 0.000 0.000 0.293 187 T C 0.330 175.151 174.700 0.202 0.000 1.144 187 T CA -0.594 61.508 62.100 0.004 0.000 1.010 187 T CB 1.445 70.247 68.868 -0.109 0.000 1.325 187 T HN 0.967 nan 8.240 nan 0.000 0.515 188 I N 1.112 121.622 120.570 -0.100 0.000 2.454 188 I HA -0.100 4.070 4.170 0.000 0.000 0.254 188 I C 2.075 178.278 176.117 0.144 0.000 1.156 188 I CA 1.797 63.181 61.300 0.141 0.000 1.433 188 I CB -0.033 37.954 38.000 -0.021 0.000 1.082 188 I HN 0.814 nan 8.210 nan 0.000 0.432 189 S N -1.228 114.512 115.700 0.066 0.000 2.605 189 S HA 0.072 4.542 4.470 0.000 0.000 0.217 189 S C 0.449 175.094 174.600 0.076 0.000 0.958 189 S CA -0.335 57.898 58.200 0.054 0.000 0.919 189 S CB -0.343 62.861 63.200 0.006 0.000 0.780 189 S HN 0.294 nan 8.310 nan 0.000 0.507 190 D N 2.983 123.462 120.400 0.131 0.000 2.845 190 D HA 0.457 5.097 4.640 0.000 0.000 0.235 190 D C 1.227 177.594 176.300 0.111 0.000 1.158 190 D CA 0.753 54.821 54.000 0.114 0.000 0.990 190 D CB -0.058 40.830 40.800 0.146 0.000 1.094 190 D HN 0.572 nan 8.370 nan 0.000 0.486 191 G N -0.169 108.685 108.800 0.090 0.000 2.698 191 G HA2 -0.313 3.647 3.960 0.000 0.000 0.233 191 G HA3 -0.313 3.647 3.960 0.000 0.000 0.233 191 G C 1.022 176.006 174.900 0.141 0.000 1.352 191 G CA -0.269 44.883 45.100 0.087 0.000 0.879 191 G HN 0.333 nan 8.290 nan 0.000 0.567 192 V N 0.007 120.016 119.914 0.159 0.000 2.594 192 V HA -0.093 4.027 4.120 0.000 0.000 0.253 192 V C 2.169 178.444 176.094 0.302 0.000 1.069 192 V CA 3.065 65.499 62.300 0.223 0.000 1.082 192 V CB -0.887 31.082 31.823 0.243 0.000 0.680 192 V HN 0.750 nan 8.190 nan 0.000 0.469 193 Y N 1.213 121.576 120.300 0.106 0.000 2.109 193 Y HA -0.045 4.505 4.550 0.000 0.000 0.285 193 Y C 2.349 178.272 175.900 0.039 0.000 1.131 193 Y CA 2.215 60.328 58.100 0.022 0.000 1.121 193 Y CB -0.832 37.389 38.460 -0.399 0.000 0.987 193 Y HN 0.248 nan 8.280 nan 0.000 0.495 194 G N -1.042 107.921 108.800 0.271 0.000 2.422 194 G HA2 -0.247 3.713 3.960 0.000 0.000 0.218 194 G HA3 -0.247 3.713 3.960 0.000 0.000 0.218 194 G C 1.793 176.918 174.900 0.375 0.000 1.146 194 G CA 1.053 46.379 45.100 0.377 0.000 0.769 194 G HN 0.451 nan 8.290 nan 0.000 0.547 195 S N 0.527 116.384 115.700 0.262 0.000 2.353 195 S HA -0.203 4.267 4.470 0.000 0.000 0.222 195 S C 2.770 177.482 174.600 0.187 0.000 1.035 195 S CA 2.270 60.603 58.200 0.222 0.000 1.025 195 S CB -0.713 62.593 63.200 0.177 0.000 0.902 195 S HN 0.740 nan 8.310 nan 0.000 0.440 196 T N -0.019 114.627 114.554 0.154 0.000 2.737 196 T HA -0.044 4.306 4.350 0.000 0.000 0.265 196 T C 1.600 176.271 174.700 -0.049 0.000 1.038 196 T CA 1.068 63.231 62.100 0.106 0.000 1.144 196 T CB -0.840 68.166 68.868 0.229 0.000 0.866 196 T HN 0.308 nan 8.240 nan 0.000 0.434 197 F N 1.308 121.073 119.950 -0.307 0.000 2.065 197 F HA -0.017 4.510 4.527 0.000 0.000 0.298 197 F C 1.796 177.355 175.800 -0.401 0.000 1.112 197 F CA 1.538 59.222 58.000 -0.527 0.000 1.212 197 F CB -0.301 38.198 39.000 -0.835 0.000 0.975 197 F HN 0.132 nan 8.300 nan 0.000 0.476 198 F N -1.307 118.775 119.950 0.220 0.000 2.387 198 F HA -0.030 4.497 4.527 0.000 0.000 0.294 198 F C 2.106 177.929 175.800 0.038 0.000 1.093 198 F CA 0.650 58.728 58.000 0.129 0.000 1.420 198 F CB -0.673 38.373 39.000 0.077 0.000 1.086 198 F HN -0.260 nan 8.300 nan 0.000 0.531 199 V N 0.109 120.116 119.914 0.155 0.000 2.307 199 V HA -0.289 3.831 4.120 0.000 0.000 0.245 199 V C 2.561 178.592 176.094 -0.106 0.000 1.045 199 V CA 1.871 64.190 62.300 0.032 0.000 1.024 199 V CB -1.212 30.641 31.823 0.051 0.000 0.651 199 V HN 0.332 nan 8.190 nan 0.000 0.449 200 A N 0.925 123.626 122.820 -0.197 0.000 1.845 200 A HA -0.258 4.062 4.320 0.000 0.000 0.215 200 A C 2.527 180.134 177.584 0.037 0.000 1.195 200 A CA 2.901 54.812 52.037 -0.210 0.000 0.616 200 A CB -1.271 17.523 19.000 -0.343 0.000 0.832 200 A HN 0.626 nan 8.150 nan 0.000 0.443 201 T N -2.626 111.901 114.554 -0.043 0.000 2.833 201 T HA 0.042 4.392 4.350 0.000 0.000 0.269 201 T C 1.835 176.789 174.700 0.423 0.000 1.054 201 T CA 1.642 63.865 62.100 0.206 0.000 1.135 201 T CB -0.815 68.072 68.868 0.031 0.000 0.869 201 T HN 0.454 nan 8.240 nan 0.000 0.466 202 G N 0.302 109.320 108.800 0.363 0.000 2.404 202 G HA2 -0.027 3.933 3.960 0.000 0.000 0.215 202 G HA3 -0.027 3.933 3.960 0.000 0.000 0.215 202 G C 1.212 176.268 174.900 0.261 0.000 1.174 202 G CA 0.346 45.662 45.100 0.360 0.000 0.780 202 G HN 0.458 nan 8.290 nan 0.000 0.537 203 F N 0.605 120.697 119.950 0.237 0.000 2.171 203 F HA -0.046 4.481 4.527 0.000 0.000 0.300 203 F C 2.446 178.632 175.800 0.644 0.000 1.090 203 F CA 1.436 59.633 58.000 0.328 0.000 1.293 203 F CB -0.476 38.511 39.000 -0.023 0.000 1.013 203 F HN 0.276 nan 8.300 nan 0.000 0.486 204 H N -0.330 119.165 119.070 0.709 0.000 2.321 204 H HA -0.126 4.430 4.556 0.000 0.000 0.300 204 H C 2.392 177.990 175.328 0.450 0.000 1.087 204 H CA 1.573 57.955 56.048 0.555 0.000 1.319 204 H CB -0.561 29.415 29.762 0.356 0.000 1.379 204 H HN 0.330 nan 8.280 nan 0.000 0.501 205 G N 1.400 110.424 108.800 0.373 0.000 2.418 205 G HA2 -0.257 3.703 3.960 0.000 0.000 0.217 205 G HA3 -0.257 3.703 3.960 0.000 0.000 0.217 205 G C 1.845 176.862 174.900 0.196 0.000 1.158 205 G CA 0.763 46.011 45.100 0.247 0.000 0.771 205 G HN 0.436 nan 8.290 nan 0.000 0.545 206 L N 0.118 121.497 121.223 0.260 0.000 2.079 206 L HA -0.089 4.251 4.340 0.000 0.000 0.210 206 L C 2.517 179.521 176.870 0.223 0.000 1.081 206 L CA 2.128 57.101 54.840 0.223 0.000 0.752 206 L CB -0.577 41.614 42.059 0.219 0.000 0.896 206 L HN 0.322 nan 8.230 nan 0.000 0.433 207 H N -1.927 117.300 119.070 0.262 0.000 2.428 207 H HA -0.001 4.555 4.556 0.000 0.000 0.296 207 H C 2.174 177.606 175.328 0.173 0.000 1.062 207 H CA 1.409 57.634 56.048 0.296 0.000 1.350 207 H CB -0.181 29.778 29.762 0.329 0.000 1.403 207 H HN 0.204 nan 8.280 nan 0.000 0.533 208 V N 0.500 120.430 119.914 0.027 0.000 2.343 208 V HA -0.221 3.899 4.120 0.000 0.000 0.247 208 V C 2.253 178.485 176.094 0.230 0.000 1.051 208 V CA 1.687 63.990 62.300 0.004 0.000 1.036 208 V CB -0.463 31.233 31.823 -0.212 0.000 0.654 208 V HN 0.379 nan 8.190 nan 0.000 0.451 209 I N -0.366 120.313 120.570 0.180 0.000 2.226 209 I HA -0.246 3.924 4.170 0.000 0.000 0.245 209 I C 2.287 178.514 176.117 0.184 0.000 1.100 209 I CA 1.761 63.161 61.300 0.166 0.000 1.374 209 I CB -0.298 37.776 38.000 0.124 0.000 1.057 209 I HN 0.225 nan 8.210 nan 0.000 0.413 210 I N 0.585 121.280 120.570 0.209 0.000 2.226 210 I HA -0.218 3.952 4.170 0.000 0.000 0.245 210 I C 2.662 178.952 176.117 0.289 0.000 1.100 210 I CA 1.621 63.040 61.300 0.199 0.000 1.374 210 I CB -0.889 37.228 38.000 0.195 0.000 1.057 210 I HN 0.274 nan 8.210 nan 0.000 0.413 211 G N -0.062 109.053 108.800 0.526 0.000 2.418 211 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 211 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 211 G C 1.766 176.862 174.900 0.327 0.000 1.158 211 G CA 0.957 46.460 45.100 0.671 0.000 0.771 211 G HN 0.352 nan 8.290 nan 0.000 0.545 212 S N 0.260 116.114 115.700 0.258 0.000 2.368 212 S HA -0.105 4.365 4.470 0.000 0.000 0.224 212 S C 2.563 177.173 174.600 0.017 0.000 1.029 212 S CA 1.701 59.899 58.200 -0.002 0.000 0.988 212 S CB -0.464 62.775 63.200 0.066 0.000 0.838 212 S HN 0.442 nan 8.310 nan 0.000 0.462 213 T N 2.283 116.894 114.554 0.095 0.000 2.746 213 T HA -0.044 4.306 4.350 0.000 0.000 0.267 213 T C 1.452 176.232 174.700 0.133 0.000 1.039 213 T CA 0.929 63.084 62.100 0.093 0.000 1.142 213 T CB -0.415 68.502 68.868 0.082 0.000 0.866 213 T HN 0.295 nan 8.240 nan 0.000 0.444 214 F N 1.999 121.895 119.950 -0.090 0.000 2.120 214 F HA -0.045 4.482 4.527 0.000 0.000 0.300 214 F C 1.968 177.689 175.800 -0.132 0.000 1.095 214 F CA 0.847 58.747 58.000 -0.168 0.000 1.249 214 F CB -0.966 37.891 39.000 -0.240 0.000 0.995 214 F HN 0.120 nan 8.300 nan 0.000 0.480 215 L N -0.705 120.491 121.223 -0.045 0.000 2.141 215 L HA -0.220 4.120 4.340 0.000 0.000 0.209 215 L C 2.512 179.377 176.870 -0.008 0.000 1.094 215 L CA 1.033 55.766 54.840 -0.179 0.000 0.763 215 L CB -0.601 41.221 42.059 -0.394 0.000 0.908 215 L HN 0.080 nan 8.230 nan 0.000 0.437 216 I N -0.963 119.631 120.570 0.039 0.000 2.315 216 I HA -0.234 3.936 4.170 0.000 0.000 0.248 216 I C 2.416 178.710 176.117 0.295 0.000 1.117 216 I CA 0.805 62.178 61.300 0.122 0.000 1.404 216 I CB -0.135 37.942 38.000 0.127 0.000 1.071 216 I HN -0.016 nan 8.210 nan 0.000 0.419 217 V N 0.208 120.280 119.914 0.262 0.000 2.287 217 V HA -0.353 3.767 4.120 0.000 0.000 0.248 217 V C 2.564 178.808 176.094 0.251 0.000 1.053 217 V CA 2.003 64.468 62.300 0.275 0.000 1.027 217 V CB -0.700 31.248 31.823 0.209 0.000 0.646 217 V HN 0.571 nan 8.190 nan 0.000 0.447 218 C N -0.657 118.783 119.300 0.234 0.000 2.413 218 C HA -0.176 4.284 4.460 0.000 0.000 0.277 218 C C 2.528 177.650 174.990 0.220 0.000 1.265 218 C CA 1.042 60.239 59.018 0.299 0.000 1.752 218 C CB -1.334 26.552 27.740 0.244 0.000 1.998 218 C HN 0.647 nan 8.230 nan 0.000 0.489 219 F N 0.892 120.826 119.950 -0.027 0.000 2.069 219 F HA -0.149 4.378 4.527 0.000 0.000 0.298 219 F C 1.988 177.588 175.800 -0.334 0.000 1.113 219 F CA 1.836 59.709 58.000 -0.211 0.000 1.214 219 F CB -0.490 38.312 39.000 -0.330 0.000 0.978 219 F HN 0.159 nan 8.300 nan 0.000 0.474 220 F N 0.629 120.641 119.950 0.104 0.000 2.186 220 F HA -0.076 4.451 4.527 0.000 0.000 0.299 220 F C 2.461 178.091 175.800 -0.284 0.000 1.090 220 F CA 1.394 59.364 58.000 -0.050 0.000 1.307 220 F CB -0.806 38.228 39.000 0.057 0.000 1.019 220 F HN -0.157 nan 8.300 nan 0.000 0.489 221 R N -0.242 120.134 120.500 -0.208 0.000 2.120 221 R HA -0.212 4.128 4.340 0.000 0.000 0.234 221 R C 2.087 177.954 176.300 -0.722 0.000 1.123 221 R CA 1.468 57.154 56.100 -0.689 0.000 0.975 221 R CB -0.520 29.368 30.300 -0.687 0.000 0.866 221 R HN 0.262 nan 8.270 nan 0.000 0.446 222 Q N 1.340 120.859 119.800 -0.467 0.000 2.083 222 Q HA -0.047 4.293 4.340 0.000 0.000 0.198 222 Q C 1.959 177.607 176.000 -0.586 0.000 0.969 222 Q CA 1.305 56.869 55.803 -0.398 0.000 0.838 222 Q CB -0.266 28.311 28.738 -0.269 0.000 0.900 222 Q HN 0.327 nan 8.270 nan 0.000 0.436 223 L N 0.073 120.927 121.223 -0.614 0.000 2.081 223 L HA -0.193 4.147 4.340 0.000 0.000 0.212 223 L C 1.504 178.130 176.870 -0.407 0.000 1.080 223 L CA 1.640 56.151 54.840 -0.548 0.000 0.754 223 L CB -0.156 41.672 42.059 -0.385 0.000 0.893 223 L HN 0.232 nan 8.230 nan 0.000 0.433 224 K N -0.892 119.348 120.400 -0.266 0.000 2.410 224 K HA 0.084 4.404 4.320 0.000 0.000 0.200 224 K C -0.308 176.480 176.600 0.314 0.000 1.023 224 K CA -0.163 56.160 56.287 0.060 0.000 1.149 224 K CB 0.279 32.768 32.500 -0.017 0.000 0.859 224 K HN 0.023 nan 8.250 nan 0.000 0.514 225 F N -0.771 119.123 119.950 -0.095 0.000 3.018 225 F HA -0.309 4.218 4.527 0.000 0.000 0.287 225 F C 0.986 176.811 175.800 0.041 0.000 0.813 225 F CA 0.465 58.451 58.000 -0.022 0.000 1.209 225 F CB -2.732 36.276 39.000 0.014 0.000 1.321 225 F HN 0.429 nan 8.300 nan 0.000 0.477 226 H N -1.674 117.288 119.070 -0.179 0.000 2.387 226 H HA -0.051 4.505 4.556 0.000 0.000 0.299 226 H C 0.792 175.974 175.328 -0.242 0.000 1.090 226 H CA 0.834 56.694 56.048 -0.314 0.000 1.332 226 H CB 0.077 29.482 29.762 -0.594 0.000 1.386 226 H HN 0.091 nan 8.280 nan 0.000 0.516 227 F N 1.568 121.583 119.950 0.107 0.000 2.396 227 F HA 0.141 4.668 4.527 0.000 0.000 0.343 227 F C 1.139 176.990 175.800 0.087 0.000 1.104 227 F CA -0.876 57.170 58.000 0.076 0.000 1.161 227 F CB 0.896 39.897 39.000 0.002 0.000 1.146 227 F HN -0.059 nan 8.300 nan 0.000 0.522 228 T N -2.122 112.635 114.554 0.339 0.000 2.897 228 T HA 0.296 4.646 4.350 0.000 0.000 0.278 228 T C 1.091 175.967 174.700 0.294 0.000 0.981 228 T CA -0.140 62.111 62.100 0.250 0.000 0.973 228 T CB 1.182 70.173 68.868 0.205 0.000 1.092 228 T HN 0.534 nan 8.240 nan 0.000 0.543 229 S N 0.166 115.985 115.700 0.198 0.000 2.474 229 S HA -0.038 4.432 4.470 0.000 0.000 0.235 229 S C 1.373 176.145 174.600 0.286 0.000 0.997 229 S CA 0.355 58.661 58.200 0.178 0.000 0.949 229 S CB -0.471 62.785 63.200 0.093 0.000 0.766 229 S HN 0.725 nan 8.310 nan 0.000 0.517 230 N N 0.294 119.133 118.700 0.232 0.000 2.273 230 N HA 0.095 4.835 4.740 0.000 0.000 0.192 230 N C -0.558 174.959 175.510 0.012 0.000 1.132 230 N CA 0.182 53.302 53.050 0.115 0.000 0.887 230 N CB 0.435 38.969 38.487 0.079 0.000 1.048 230 N HN 0.618 nan 8.380 nan 0.000 0.490 231 H N 0.642 119.727 119.070 0.025 0.000 2.887 231 H HA 0.182 4.738 4.556 0.000 0.000 0.300 231 H C -0.631 174.765 175.328 0.113 0.000 1.038 231 H CA -0.403 55.634 56.048 -0.018 0.000 1.352 231 H CB 0.182 29.987 29.762 0.071 0.000 1.473 231 H HN 0.178 nan 8.280 nan 0.000 0.503 232 H N 4.336 123.647 119.070 0.403 0.000 3.229 232 H HA -0.041 4.515 4.556 0.000 0.000 0.211 232 H C -0.372 175.003 175.328 0.078 0.000 1.364 232 H CA -0.470 55.681 56.048 0.173 0.000 1.270 232 H CB -1.083 28.506 29.762 -0.287 0.000 2.309 232 H HN 0.541 nan 8.280 nan 0.000 0.520 233 F N 2.628 122.690 119.950 0.187 0.000 2.216 233 F HA 0.030 4.557 4.527 0.000 0.000 0.300 233 F C 2.206 177.994 175.800 -0.021 0.000 1.085 233 F CA 1.712 59.727 58.000 0.025 0.000 1.326 233 F CB 0.009 39.060 39.000 0.084 0.000 1.027 233 F HN 0.402 nan 8.300 nan 0.000 0.497 234 G N 0.091 108.890 108.800 -0.001 0.000 2.469 234 G HA2 -0.369 3.591 3.960 0.000 0.000 0.219 234 G HA3 -0.369 3.591 3.960 0.000 0.000 0.219 234 G C 1.593 176.265 174.900 -0.381 0.000 1.150 234 G CA 1.003 46.081 45.100 -0.036 0.000 0.763 234 G HN 0.479 nan 8.290 nan 0.000 0.561 235 F N 1.310 120.920 119.950 -0.567 0.000 2.146 235 F HA 0.075 4.602 4.527 0.000 0.000 0.298 235 F C 2.608 177.939 175.800 -0.783 0.000 1.096 235 F CA 1.782 59.339 58.000 -0.739 0.000 1.275 235 F CB -0.096 38.321 39.000 -0.971 0.000 1.008 235 F HN 0.245 nan 8.300 nan 0.000 0.480 236 E N 0.179 119.872 120.200 -0.844 0.000 2.051 236 E HA -0.203 4.147 4.350 0.000 0.000 0.192 236 E C 2.399 178.050 176.600 -1.581 0.000 0.991 236 E CA 1.075 56.781 56.400 -1.157 0.000 0.799 236 E CB -0.445 28.699 29.700 -0.928 0.000 0.748 236 E HN 0.478 nan 8.360 nan 0.000 0.449 237 A N 1.396 123.283 122.820 -1.555 0.000 1.908 237 A HA -0.188 4.132 4.320 0.000 0.000 0.218 237 A C 2.375 179.542 177.584 -0.694 0.000 1.181 237 A CA 1.905 53.318 52.037 -1.039 0.000 0.627 237 A CB -0.716 17.864 19.000 -0.700 0.000 0.818 237 A HN 0.316 nan 8.150 nan 0.000 0.445 238 A N -0.464 121.638 122.820 -1.197 0.000 1.969 238 A HA 0.214 4.534 4.320 0.000 0.000 0.218 238 A C 2.441 179.611 177.584 -0.690 0.000 1.169 238 A CA 1.925 53.124 52.037 -1.396 0.000 0.635 238 A CB -0.820 17.109 19.000 -1.786 0.000 0.810 238 A HN 1.023 nan 8.150 nan 0.000 0.445 239 A N -1.257 121.055 122.820 -0.847 0.000 1.929 239 A HA -0.055 4.265 4.320 0.000 0.000 0.216 239 A C 1.936 179.484 177.584 -0.061 0.000 1.176 239 A CA 1.271 52.968 52.037 -0.568 0.000 0.628 239 A CB -0.699 17.847 19.000 -0.756 0.000 0.816 239 A HN 0.701 nan 8.150 nan 0.000 0.444 240 W N -1.304 119.956 121.300 -0.067 0.000 2.381 240 W HA -0.103 4.557 4.660 0.000 0.000 0.301 240 W C 2.145 178.808 176.519 0.240 0.000 1.205 240 W CA 0.735 58.166 57.345 0.144 0.000 1.285 240 W CB -1.519 28.017 29.460 0.127 0.000 1.133 240 W HN 0.553 nan 8.180 nan 0.000 0.521 241 Y N -0.943 119.568 120.300 0.351 0.000 2.181 241 Y HA -0.254 4.296 4.550 0.000 0.000 0.288 241 Y C 2.607 178.740 175.900 0.389 0.000 1.146 241 Y CA 2.051 60.406 58.100 0.425 0.000 1.164 241 Y CB -0.867 37.837 38.460 0.406 0.000 0.982 241 Y HN -0.045 nan 8.280 nan 0.000 0.515 242 W N 0.135 121.493 121.300 0.097 0.000 2.363 242 W HA -0.268 4.392 4.660 0.000 0.000 0.296 242 W C 1.943 178.389 176.519 -0.121 0.000 1.212 242 W CA 2.068 59.356 57.345 -0.095 0.000 1.260 242 W CB -0.279 29.014 29.460 -0.279 0.000 1.131 242 W HN 0.270 nan 8.180 nan 0.000 0.530 243 H N -0.869 118.276 119.070 0.125 0.000 2.363 243 H HA -0.152 4.404 4.556 0.000 0.000 0.301 243 H C 1.990 177.299 175.328 -0.032 0.000 1.074 243 H CA 1.588 57.652 56.048 0.027 0.000 1.354 243 H CB -1.285 28.559 29.762 0.136 0.000 1.397 243 H HN 0.279 nan 8.280 nan 0.000 0.516 244 F N 1.347 121.312 119.950 0.024 0.000 2.091 244 F HA -0.227 4.300 4.527 0.000 0.000 0.299 244 F C 2.246 177.928 175.800 -0.198 0.000 1.103 244 F CA 1.055 58.999 58.000 -0.092 0.000 1.228 244 F CB -0.436 38.480 39.000 -0.141 0.000 0.984 244 F HN -0.151 nan 8.300 nan 0.000 0.477 245 V N 0.754 120.275 119.914 -0.655 0.000 2.407 245 V HA -0.289 3.831 4.120 0.000 0.000 0.248 245 V C 2.151 177.968 176.094 -0.462 0.000 1.055 245 V CA 2.259 64.100 62.300 -0.765 0.000 1.049 245 V CB -0.724 30.682 31.823 -0.695 0.000 0.662 245 V HN 0.451 nan 8.190 nan 0.000 0.455 246 D N -0.040 120.085 120.400 -0.459 0.000 2.097 246 D HA -0.138 4.502 4.640 0.000 0.000 0.195 246 D C 2.073 178.332 176.300 -0.069 0.000 0.989 246 D CA 1.538 55.383 54.000 -0.258 0.000 0.827 246 D CB -0.090 40.565 40.800 -0.241 0.000 0.966 246 D HN 0.260 nan 8.370 nan 0.000 0.456 247 V N 0.144 120.003 119.914 -0.091 0.000 2.307 247 V HA -0.194 3.926 4.120 0.000 0.000 0.245 247 V C 2.798 178.888 176.094 -0.005 0.000 1.045 247 V CA 1.231 63.535 62.300 0.006 0.000 1.024 247 V CB -0.427 31.415 31.823 0.032 0.000 0.651 247 V HN 0.096 nan 8.190 nan 0.000 0.449 248 V N -0.213 119.541 119.914 -0.267 0.000 2.380 248 V HA -0.327 3.793 4.120 0.000 0.000 0.251 248 V C 2.104 178.066 176.094 -0.220 0.000 1.063 248 V CA 2.471 64.566 62.300 -0.342 0.000 1.055 248 V CB -0.779 30.576 31.823 -0.780 0.000 0.657 248 V HN 0.817 nan 8.190 nan 0.000 0.455 249 W N 0.334 121.389 121.300 -0.408 0.000 2.358 249 W HA -0.155 4.505 4.660 0.000 0.000 0.303 249 W C 2.101 178.578 176.519 -0.071 0.000 1.208 249 W CA 1.468 58.548 57.345 -0.442 0.000 1.274 249 W CB -0.239 29.004 29.460 -0.363 0.000 1.138 249 W HN 0.241 nan 8.180 nan 0.000 0.515 250 L N -0.168 120.962 121.223 -0.155 0.000 2.042 250 L HA -0.274 4.066 4.340 0.000 0.000 0.210 250 L C 2.575 179.346 176.870 -0.164 0.000 1.076 250 L CA 1.677 56.432 54.840 -0.141 0.000 0.749 250 L CB -1.186 40.849 42.059 -0.039 0.000 0.893 250 L HN -0.124 nan 8.230 nan 0.000 0.432 251 F N -0.133 119.709 119.950 -0.181 0.000 2.134 251 F HA -0.214 4.313 4.527 0.000 0.000 0.299 251 F C 2.329 178.136 175.800 0.013 0.000 1.097 251 F CA 1.317 59.230 58.000 -0.144 0.000 1.264 251 F CB -0.437 38.346 39.000 -0.361 0.000 1.001 251 F HN -0.076 nan 8.300 nan 0.000 0.479 252 L N -1.579 119.719 121.223 0.124 0.000 2.083 252 L HA -0.269 4.071 4.340 0.000 0.000 0.209 252 L C 2.341 179.085 176.870 -0.211 0.000 1.083 252 L CA 1.370 56.146 54.840 -0.108 0.000 0.752 252 L CB -0.818 41.012 42.059 -0.382 0.000 0.899 252 L HN 0.170 nan 8.230 nan 0.000 0.433 253 Y N 0.287 120.233 120.300 -0.589 0.000 2.114 253 Y HA -0.227 4.323 4.550 0.000 0.000 0.284 253 Y C 2.416 178.352 175.900 0.060 0.000 1.143 253 Y CA 1.695 59.551 58.100 -0.406 0.000 1.135 253 Y CB -0.416 37.651 38.460 -0.654 0.000 0.980 253 Y HN -0.173 nan 8.280 nan 0.000 0.499 254 V N -0.536 119.370 119.914 -0.013 0.000 2.332 254 V HA -0.317 3.803 4.120 0.000 0.000 0.248 254 V C 2.370 178.498 176.094 0.057 0.000 1.055 254 V CA 2.211 64.536 62.300 0.041 0.000 1.038 254 V CB -0.955 30.848 31.823 -0.034 0.000 0.651 254 V HN 0.417 nan 8.190 nan 0.000 0.450 255 S N -0.388 115.353 115.700 0.068 0.000 2.336 255 S HA 0.052 4.522 4.470 0.000 0.000 0.216 255 S C 1.866 176.442 174.600 -0.041 0.000 1.032 255 S CA 1.446 59.720 58.200 0.124 0.000 0.973 255 S CB -0.148 63.119 63.200 0.112 0.000 0.888 255 S HN 0.468 nan 8.310 nan 0.000 0.455 256 I N -0.630 119.724 120.570 -0.361 0.000 2.556 256 I HA -0.007 4.163 4.170 0.000 0.000 0.251 256 I C 1.797 177.818 176.117 -0.160 0.000 1.105 256 I CA 0.944 61.889 61.300 -0.592 0.000 1.436 256 I CB -0.126 37.334 38.000 -0.900 0.000 1.139 256 I HN 0.233 nan 8.210 nan 0.000 0.438 257 Y N -1.123 119.123 120.300 -0.090 0.000 2.365 257 Y HA -0.187 4.363 4.550 0.000 0.000 0.293 257 Y C 2.110 178.063 175.900 0.089 0.000 1.119 257 Y CA 1.065 59.184 58.100 0.031 0.000 1.203 257 Y CB -0.040 38.396 38.460 -0.040 0.000 1.026 257 Y HN 0.310 nan 8.280 nan 0.000 0.549 258 W N -1.283 119.979 121.300 -0.064 0.000 3.103 258 W HA 0.015 4.675 4.660 0.000 0.000 0.258 258 W C 1.928 178.485 176.519 0.063 0.000 1.001 258 W CA -0.275 57.015 57.345 -0.091 0.000 1.940 258 W CB -1.382 27.888 29.460 -0.317 0.000 1.116 258 W HN 0.147 nan 8.180 nan 0.000 0.600 259 W N 1.820 123.047 121.300 -0.121 0.000 2.388 259 W HA 0.085 4.745 4.660 0.000 0.000 0.294 259 W C 1.967 178.554 176.519 0.114 0.000 1.212 259 W CA 2.730 59.987 57.345 -0.146 0.000 1.271 259 W CB -0.605 28.757 29.460 -0.163 0.000 1.126 259 W HN 0.012 nan 8.180 nan 0.000 0.535 260 G N 0.490 109.434 108.800 0.239 0.000 3.262 260 G HA2 0.144 4.104 3.960 0.000 0.000 0.228 260 G HA3 0.144 4.104 3.960 0.000 0.000 0.228 260 G C 0.235 175.327 174.900 0.320 0.000 1.197 260 G CA 0.329 45.596 45.100 0.278 0.000 0.819 260 G HN 0.215 nan 8.290 nan 0.000 0.531 261 S N 0.000 115.784 115.700 0.140 0.000 2.498 261 S HA 0.000 4.470 4.470 0.000 0.000 0.327 261 S CA 0.000 58.267 58.200 0.111 0.000 1.107 261 S CB 0.000 63.299 63.200 0.166 0.000 0.593 261 S HN 0.000 nan 8.310 nan 0.000 0.517