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 3abk_1_C 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 -0.024 0.000 0.993 3 H CA 0.000 56.045 56.048 -0.005 0.000 1.023 3 H CB 0.000 29.758 29.762 -0.007 0.000 1.292 4 Q N 2.209 121.710 119.800 -0.498 0.000 2.354 4 Q HA 0.329 4.669 4.340 -0.000 0.000 0.244 4 Q C -0.131 175.618 176.000 -0.419 0.000 0.969 4 Q CA 0.050 55.596 55.803 -0.429 0.000 0.885 4 Q CB 1.234 29.589 28.738 -0.639 0.000 1.241 4 Q HN 0.617 nan 8.270 nan 0.000 0.461 5 T N -1.409 113.011 114.554 -0.223 0.000 3.331 5 T HA 0.230 4.580 4.350 -0.000 0.000 0.282 5 T C -0.579 174.076 174.700 -0.075 0.000 1.010 5 T CA -0.400 61.629 62.100 -0.118 0.000 0.928 5 T CB -0.542 68.334 68.868 0.013 0.000 1.154 5 T HN 0.816 nan 8.240 nan 0.000 0.516 6 H N -1.187 117.891 119.070 0.012 0.000 2.615 6 H HA 0.840 5.396 4.556 -0.000 0.000 0.346 6 H C 0.926 176.222 175.328 -0.054 0.000 1.200 6 H CA -0.934 55.129 56.048 0.025 0.000 1.264 6 H CB 1.140 31.000 29.762 0.163 0.000 1.699 6 H HN 0.013 nan 8.280 nan 0.000 0.567 7 A N 0.274 123.073 122.820 -0.034 0.000 2.307 7 A HA 0.170 4.490 4.320 -0.000 0.000 0.218 7 A C -0.551 176.924 177.584 -0.181 0.000 1.228 7 A CA -0.271 51.661 52.037 -0.175 0.000 0.857 7 A CB -0.907 17.938 19.000 -0.260 0.000 0.897 7 A HN 0.515 nan 8.150 nan 0.000 0.495 8 Y N -0.755 119.816 120.300 0.451 0.000 2.326 8 Y HA 0.335 4.885 4.550 -0.000 0.000 0.324 8 Y C 0.788 176.901 175.900 0.354 0.000 1.291 8 Y CA -0.631 57.642 58.100 0.288 0.000 1.348 8 Y CB 0.377 38.888 38.460 0.084 0.000 1.294 8 Y HN 0.332 nan 8.280 nan 0.000 0.525 9 H N 3.203 122.458 119.070 0.308 0.000 2.556 9 H HA 0.295 4.851 4.556 -0.000 0.000 0.310 9 H C -0.925 174.473 175.328 0.116 0.000 1.057 9 H CA -1.086 55.073 56.048 0.185 0.000 1.264 9 H CB 0.539 30.389 29.762 0.147 0.000 1.404 9 H HN 0.430 nan 8.280 nan 0.000 0.462 10 M N 6.028 125.727 119.600 0.166 0.000 2.143 10 M HA 0.098 4.578 4.480 -0.000 0.000 0.348 10 M C -0.326 175.841 176.300 -0.222 0.000 1.375 10 M CA -0.436 54.849 55.300 -0.025 0.000 1.124 10 M CB 0.661 33.292 32.600 0.053 0.000 1.669 10 M HN 0.276 nan 8.290 nan 0.000 0.469 11 V N 4.613 124.314 119.914 -0.356 0.000 2.607 11 V HA 0.197 4.317 4.120 -0.000 0.000 0.289 11 V C 0.768 176.739 176.094 -0.205 0.000 1.053 11 V CA -0.859 61.196 62.300 -0.409 0.000 0.996 11 V CB 1.015 32.604 31.823 -0.391 0.000 0.995 11 V HN 0.791 nan 8.190 nan 0.000 0.476 12 N N 3.852 122.463 118.700 -0.149 0.000 2.441 12 N HA 0.164 4.904 4.740 -0.000 0.000 0.251 12 N C -2.506 172.908 175.510 -0.160 0.000 1.242 12 N CA -0.986 51.995 53.050 -0.114 0.000 0.898 12 N CB 0.219 38.659 38.487 -0.077 0.000 1.100 12 N HN 0.506 nan 8.380 nan 0.000 0.443 13 P HA -0.050 nan 4.420 nan 0.000 0.263 13 P C -0.905 176.241 177.300 -0.257 0.000 1.175 13 P CA 0.497 63.487 63.100 -0.183 0.000 0.761 13 P CB 0.635 32.247 31.700 -0.146 0.000 0.794 14 S N 2.723 118.219 115.700 -0.340 0.000 2.540 14 S HA 0.562 5.032 4.470 -0.000 0.000 0.275 14 S C -2.091 172.144 174.600 -0.609 0.000 1.123 14 S CA -1.332 56.544 58.200 -0.540 0.000 0.907 14 S CB 1.220 64.076 63.200 -0.574 0.000 1.081 14 S HN 0.268 nan 8.310 nan 0.000 0.476 15 P HA 0.205 nan 4.420 nan 0.000 0.249 15 P C 0.515 177.526 177.300 -0.481 0.000 1.229 15 P CA 0.169 62.860 63.100 -0.681 0.000 0.788 15 P CB -0.058 31.155 31.700 -0.811 0.000 1.072 16 W N 0.618 121.764 121.300 -0.258 0.000 2.453 16 W HA 0.090 4.750 4.660 -0.000 0.000 0.289 16 W C -0.640 175.817 176.519 -0.104 0.000 1.215 16 W CA -0.103 57.118 57.345 -0.207 0.000 1.297 16 W CB -1.920 27.352 29.460 -0.314 0.000 1.113 16 W HN 0.083 nan 8.180 nan 0.000 0.551 17 P HA -0.250 nan 4.420 nan 0.000 0.215 17 P C 1.766 179.130 177.300 0.106 0.000 1.157 17 P CA 1.510 64.661 63.100 0.085 0.000 0.874 17 P CB -0.179 31.477 31.700 -0.074 0.000 0.790 18 L N -0.605 120.630 121.223 0.020 0.000 2.072 18 L HA -0.108 4.232 4.340 -0.000 0.000 0.205 18 L C 2.251 179.167 176.870 0.076 0.000 1.079 18 L CA 2.554 57.410 54.840 0.027 0.000 0.752 18 L CB -1.838 40.205 42.059 -0.027 0.000 0.906 18 L HN 0.056 nan 8.230 nan 0.000 0.436 19 T N -3.582 111.049 114.554 0.127 0.000 2.788 19 T HA -0.069 4.281 4.350 -0.000 0.000 0.268 19 T C 1.961 176.753 174.700 0.153 0.000 1.044 19 T CA 0.957 63.157 62.100 0.167 0.000 1.139 19 T CB -1.371 67.670 68.868 0.287 0.000 0.867 19 T HN 0.382 nan 8.240 nan 0.000 0.454 20 G N 1.303 110.222 108.800 0.198 0.000 2.404 20 G HA2 0.094 4.054 3.960 -0.000 0.000 0.215 20 G HA3 0.094 4.054 3.960 -0.000 0.000 0.215 20 G C 1.973 176.931 174.900 0.096 0.000 1.174 20 G CA 0.871 46.058 45.100 0.144 0.000 0.780 20 G HN 0.743 nan 8.290 nan 0.000 0.537 21 A N 0.751 123.634 122.820 0.105 0.000 1.883 21 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 21 A C 2.448 180.066 177.584 0.057 0.000 1.186 21 A CA 1.533 53.612 52.037 0.071 0.000 0.624 21 A CB -0.494 18.545 19.000 0.064 0.000 0.822 21 A HN 0.363 nan 8.150 nan 0.000 0.444 22 L N 0.319 121.577 121.223 0.057 0.000 2.141 22 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 22 L C 2.972 179.868 176.870 0.044 0.000 1.094 22 L CA 1.455 56.323 54.840 0.046 0.000 0.763 22 L CB -0.527 41.558 42.059 0.043 0.000 0.908 22 L HN 0.623 nan 8.230 nan 0.000 0.437 23 S N 0.288 116.018 115.700 0.049 0.000 2.402 23 S HA -0.139 4.331 4.470 -0.000 0.000 0.229 23 S C 2.172 176.790 174.600 0.031 0.000 1.021 23 S CA 0.786 59.007 58.200 0.035 0.000 0.974 23 S CB -0.281 62.937 63.200 0.031 0.000 0.800 23 S HN 0.335 nan 8.310 nan 0.000 0.484 24 A N 2.219 125.061 122.820 0.037 0.000 1.877 24 A HA 0.048 4.368 4.320 -0.000 0.000 0.216 24 A C 2.245 179.855 177.584 0.043 0.000 1.186 24 A CA 1.649 53.709 52.037 0.039 0.000 0.620 24 A CB -1.091 17.934 19.000 0.042 0.000 0.822 24 A HN 0.599 nan 8.150 nan 0.000 0.443 25 L N -0.051 121.197 121.223 0.042 0.000 2.013 25 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 25 L C 2.236 179.130 176.870 0.039 0.000 1.073 25 L CA 1.925 56.791 54.840 0.042 0.000 0.753 25 L CB -0.519 41.562 42.059 0.036 0.000 0.890 25 L HN 0.425 nan 8.230 nan 0.000 0.432 26 L N -1.811 119.432 121.223 0.032 0.000 2.109 26 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 26 L C 2.563 179.446 176.870 0.022 0.000 1.086 26 L CA 1.203 56.058 54.840 0.025 0.000 0.760 26 L CB -0.449 41.621 42.059 0.018 0.000 0.910 26 L HN 0.331 nan 8.230 nan 0.000 0.437 27 M N -0.341 119.272 119.600 0.021 0.000 2.175 27 M HA -0.146 4.334 4.480 -0.000 0.000 0.264 27 M C 2.393 178.710 176.300 0.029 0.000 1.063 27 M CA 2.270 57.578 55.300 0.013 0.000 1.119 27 M CB -0.424 32.188 32.600 0.020 0.000 1.377 27 M HN 0.427 nan 8.290 nan 0.000 0.415 28 T N -2.295 112.290 114.554 0.051 0.000 2.894 28 T HA -0.037 4.313 4.350 -0.000 0.000 0.258 28 T C 1.863 176.613 174.700 0.084 0.000 1.043 28 T CA 1.213 63.359 62.100 0.075 0.000 1.141 28 T CB -0.700 68.220 68.868 0.087 0.000 0.873 28 T HN 0.445 nan 8.240 nan 0.000 0.449 29 S N 1.727 117.472 115.700 0.075 0.000 2.423 29 S HA 0.089 4.559 4.470 -0.000 0.000 0.231 29 S C 2.369 177.024 174.600 0.093 0.000 1.014 29 S CA 0.895 59.149 58.200 0.089 0.000 0.965 29 S CB -1.286 61.954 63.200 0.066 0.000 0.785 29 S HN 0.641 nan 8.310 nan 0.000 0.495 30 G N 1.774 110.610 108.800 0.060 0.000 2.403 30 G HA2 0.040 4.000 3.960 -0.000 0.000 0.216 30 G HA3 0.040 4.000 3.960 -0.000 0.000 0.216 30 G C 1.425 176.355 174.900 0.051 0.000 1.154 30 G CA 0.671 45.801 45.100 0.050 0.000 0.784 30 G HN 0.507 nan 8.290 nan 0.000 0.538 31 L N 0.651 121.871 121.223 -0.004 0.000 2.083 31 L HA -0.081 4.259 4.340 -0.000 0.000 0.209 31 L C 3.162 179.949 176.870 -0.138 0.000 1.083 31 L CA 1.430 56.178 54.840 -0.154 0.000 0.752 31 L CB -0.644 41.284 42.059 -0.219 0.000 0.899 31 L HN 0.160 nan 8.230 nan 0.000 0.433 32 T N -0.737 113.888 114.554 0.119 0.000 2.708 32 T HA -0.230 4.120 4.350 -0.000 0.000 0.266 32 T C 1.868 176.810 174.700 0.404 0.000 1.037 32 T CA 1.350 63.649 62.100 0.332 0.000 1.146 32 T CB -0.172 68.885 68.868 0.316 0.000 0.865 32 T HN 0.082 nan 8.240 nan 0.000 0.435 33 M N -0.235 119.569 119.600 0.341 0.000 2.213 33 M HA 0.068 4.548 4.480 -0.000 0.000 0.263 33 M C 1.723 178.242 176.300 0.364 0.000 1.062 33 M CA 0.802 56.348 55.300 0.411 0.000 1.105 33 M CB -0.748 32.004 32.600 0.253 0.000 1.385 33 M HN 0.472 nan 8.290 nan 0.000 0.417 34 W N -0.337 120.986 121.300 0.037 0.000 2.408 34 W HA -0.146 4.514 4.660 -0.000 0.000 0.311 34 W C 1.662 178.211 176.519 0.049 0.000 1.190 34 W CA 1.255 58.589 57.345 -0.020 0.000 1.321 34 W CB -0.745 28.609 29.460 -0.177 0.000 1.143 34 W HN 0.151 nan 8.180 nan 0.000 0.501 35 F N -0.636 119.242 119.950 -0.120 0.000 2.293 35 F HA -0.138 4.389 4.527 -0.000 0.000 0.300 35 F C 2.399 177.810 175.800 -0.648 0.000 1.086 35 F CA 1.654 59.350 58.000 -0.508 0.000 1.375 35 F CB -1.124 37.608 39.000 -0.446 0.000 1.045 35 F HN 0.089 nan 8.300 nan 0.000 0.516 36 H N -4.102 114.966 119.070 -0.003 0.000 3.017 36 H HA 0.204 4.760 4.556 -0.000 0.000 0.255 36 H C 0.557 175.536 175.328 -0.581 0.000 0.990 36 H CA 0.421 56.240 56.048 -0.381 0.000 1.205 36 H CB 0.407 29.794 29.762 -0.626 0.000 1.460 36 H HN 0.150 nan 8.280 nan 0.000 0.478 37 F N 0.393 120.442 119.950 0.166 0.000 2.815 37 F HA 0.194 4.721 4.527 -0.000 0.000 0.323 37 F C 0.582 176.444 175.800 0.104 0.000 1.151 37 F CA -0.663 57.413 58.000 0.126 0.000 1.191 37 F CB 0.188 39.263 39.000 0.125 0.000 1.069 37 F HN -0.142 nan 8.300 nan 0.000 0.514 38 N N 1.546 120.353 118.700 0.177 0.000 2.714 38 N HA -0.249 4.491 4.740 -0.000 0.000 0.252 38 N C -0.546 175.092 175.510 0.213 0.000 1.014 38 N CA 0.929 54.070 53.050 0.152 0.000 0.735 38 N CB -0.730 37.821 38.487 0.106 0.000 0.924 38 N HN 0.277 nan 8.380 nan 0.000 0.540 39 S N -0.343 115.524 115.700 0.278 0.000 2.533 39 S HA 0.575 5.045 4.470 -0.000 0.000 0.271 39 S C 0.407 175.148 174.600 0.235 0.000 1.143 39 S CA -0.734 57.605 58.200 0.231 0.000 0.891 39 S CB 1.099 64.407 63.200 0.179 0.000 1.105 39 S HN 0.226 nan 8.310 nan 0.000 0.468 40 M N 2.800 122.474 119.600 0.124 0.000 2.333 40 M HA 0.102 4.582 4.480 -0.000 0.000 0.257 40 M C 1.256 177.538 176.300 -0.031 0.000 1.078 40 M CA 0.055 55.347 55.300 -0.013 0.000 1.005 40 M CB -0.035 32.497 32.600 -0.114 0.000 1.444 40 M HN 0.722 nan 8.290 nan 0.000 0.496 41 T N 1.410 115.974 114.554 0.017 0.000 2.701 41 T HA -0.081 4.269 4.350 -0.000 0.000 0.263 41 T C 1.770 176.468 174.700 -0.003 0.000 1.040 41 T CA 1.181 63.284 62.100 0.004 0.000 1.147 41 T CB -0.113 68.768 68.868 0.021 0.000 0.865 41 T HN 0.333 nan 8.240 nan 0.000 0.426 42 L N 0.499 121.731 121.223 0.014 0.000 2.042 42 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 42 L C 2.441 179.305 176.870 -0.010 0.000 1.076 42 L CA 0.996 55.842 54.840 0.011 0.000 0.749 42 L CB -0.410 41.667 42.059 0.031 0.000 0.893 42 L HN 0.256 nan 8.230 nan 0.000 0.432 43 L N -0.848 120.356 121.223 -0.032 0.000 2.056 43 L HA -0.214 4.126 4.340 -0.000 0.000 0.207 43 L C 2.432 179.249 176.870 -0.088 0.000 1.078 43 L CA 1.789 56.584 54.840 -0.076 0.000 0.749 43 L CB -0.419 41.548 42.059 -0.153 0.000 0.901 43 L HN 0.164 nan 8.230 nan 0.000 0.433 44 M N -0.744 118.802 119.600 -0.091 0.000 2.159 44 M HA -0.146 4.334 4.480 -0.000 0.000 0.263 44 M C 2.366 178.637 176.300 -0.050 0.000 1.063 44 M CA 1.617 56.869 55.300 -0.080 0.000 1.110 44 M CB -1.113 31.443 32.600 -0.074 0.000 1.374 44 M HN 0.275 nan 8.290 nan 0.000 0.411 45 I N -0.504 120.046 120.570 -0.033 0.000 2.202 45 I HA -0.168 4.002 4.170 -0.000 0.000 0.242 45 I C 2.564 178.672 176.117 -0.016 0.000 1.091 45 I CA 1.320 62.608 61.300 -0.019 0.000 1.368 45 I CB -1.042 36.953 38.000 -0.008 0.000 1.058 45 I HN 0.317 nan 8.210 nan 0.000 0.410 46 G N 1.139 109.930 108.800 -0.015 0.000 2.440 46 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.218 46 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.218 46 G C 1.734 176.624 174.900 -0.017 0.000 1.154 46 G CA 0.539 45.634 45.100 -0.008 0.000 0.767 46 G HN 0.261 nan 8.290 nan 0.000 0.552 47 L N 0.392 121.595 121.223 -0.033 0.000 2.093 47 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 47 L C 3.165 180.017 176.870 -0.031 0.000 1.085 47 L CA 1.447 56.265 54.840 -0.036 0.000 0.755 47 L CB -0.558 41.468 42.059 -0.055 0.000 0.904 47 L HN 0.184 nan 8.230 nan 0.000 0.435 48 T N -1.363 113.171 114.554 -0.032 0.000 2.770 48 T HA -0.162 4.188 4.350 -0.000 0.000 0.263 48 T C 1.953 176.639 174.700 -0.024 0.000 1.039 48 T CA 1.855 63.936 62.100 -0.032 0.000 1.142 48 T CB -0.376 68.473 68.868 -0.031 0.000 0.868 48 T HN 0.542 nan 8.240 nan 0.000 0.435 49 T N 0.856 115.404 114.554 -0.010 0.000 2.833 49 T HA -0.138 4.212 4.350 -0.000 0.000 0.269 49 T C 1.865 176.563 174.700 -0.003 0.000 1.054 49 T CA 1.547 63.650 62.100 0.005 0.000 1.135 49 T CB -0.556 68.326 68.868 0.024 0.000 0.869 49 T HN 0.309 nan 8.240 nan 0.000 0.466 50 N N 0.791 119.484 118.700 -0.012 0.000 2.106 50 N HA -0.063 4.677 4.740 -0.000 0.000 0.188 50 N C 1.953 177.434 175.510 -0.049 0.000 1.029 50 N CA 1.426 54.460 53.050 -0.026 0.000 0.848 50 N CB -0.324 38.150 38.487 -0.021 0.000 1.007 50 N HN 0.223 nan 8.380 nan 0.000 0.423 51 M N 0.148 119.727 119.600 -0.035 0.000 2.132 51 M HA -0.035 4.445 4.480 -0.000 0.000 0.263 51 M C 2.083 178.365 176.300 -0.031 0.000 1.065 51 M CA 1.028 56.313 55.300 -0.026 0.000 1.122 51 M CB -1.271 31.313 32.600 -0.027 0.000 1.365 51 M HN 0.223 nan 8.290 nan 0.000 0.411 52 L N -0.557 120.635 121.223 -0.051 0.000 2.042 52 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 52 L C 2.467 179.243 176.870 -0.156 0.000 1.076 52 L CA 1.314 56.113 54.840 -0.070 0.000 0.749 52 L CB -1.013 41.015 42.059 -0.053 0.000 0.893 52 L HN 0.322 nan 8.230 nan 0.000 0.432 53 T N -0.509 113.962 114.554 -0.138 0.000 2.737 53 T HA -0.171 4.179 4.350 -0.000 0.000 0.265 53 T C 1.956 176.484 174.700 -0.286 0.000 1.038 53 T CA 1.323 63.313 62.100 -0.184 0.000 1.144 53 T CB -0.147 68.722 68.868 0.002 0.000 0.866 53 T HN 0.204 nan 8.240 nan 0.000 0.434 54 M N -0.131 119.297 119.600 -0.287 0.000 2.080 54 M HA -0.139 4.341 4.480 -0.000 0.000 0.260 54 M C 2.217 178.354 176.300 -0.272 0.000 1.068 54 M CA 1.877 56.864 55.300 -0.523 0.000 1.109 54 M CB -0.549 31.857 32.600 -0.323 0.000 1.342 54 M HN 0.290 nan 8.290 nan 0.000 0.405 55 Y N 1.241 121.430 120.300 -0.184 0.000 2.097 55 Y HA -0.303 4.247 4.550 -0.000 0.000 0.282 55 Y C 2.373 178.167 175.900 -0.177 0.000 1.152 55 Y CA 2.055 60.098 58.100 -0.096 0.000 1.136 55 Y CB -0.389 38.009 38.460 -0.104 0.000 0.975 55 Y HN 0.247 nan 8.280 nan 0.000 0.498 56 Q N -1.176 118.361 119.800 -0.438 0.000 2.119 56 Q HA -0.219 4.121 4.340 -0.000 0.000 0.201 56 Q C 2.065 177.682 176.000 -0.638 0.000 0.972 56 Q CA 1.338 56.708 55.803 -0.722 0.000 0.847 56 Q CB -0.556 27.338 28.738 -1.406 0.000 0.903 56 Q HN 0.656 nan 8.270 nan 0.000 0.433 57 W N 0.355 121.134 121.300 -0.869 0.000 2.353 57 W HA -0.203 4.457 4.660 -0.000 0.000 0.319 57 W C 1.309 177.677 176.519 -0.252 0.000 1.207 57 W CA 1.148 58.185 57.345 -0.513 0.000 1.291 57 W CB -0.570 28.526 29.460 -0.607 0.000 1.159 57 W HN 0.289 nan 8.180 nan 0.000 0.478 58 W N 0.732 122.086 121.300 0.090 0.000 2.436 58 W HA -0.051 4.609 4.660 -0.000 0.000 0.284 58 W C 2.471 178.937 176.519 -0.089 0.000 1.225 58 W CA 1.122 58.464 57.345 -0.005 0.000 1.271 58 W CB -1.334 28.042 29.460 -0.140 0.000 1.114 58 W HN 0.027 nan 8.180 nan 0.000 0.559 59 R N 0.944 121.410 120.500 -0.057 0.000 2.103 59 R HA -0.202 4.138 4.340 -0.000 0.000 0.242 59 R C 1.476 177.768 176.300 -0.012 0.000 1.142 59 R CA 2.313 58.322 56.100 -0.151 0.000 0.960 59 R CB -0.367 29.705 30.300 -0.379 0.000 0.858 59 R HN -0.021 nan 8.270 nan 0.000 0.439 60 D N -0.307 120.128 120.400 0.058 0.000 2.123 60 D HA -0.096 4.544 4.640 -0.000 0.000 0.200 60 D C 1.969 178.356 176.300 0.144 0.000 0.976 60 D CA 0.963 55.038 54.000 0.124 0.000 0.831 60 D CB -0.181 40.725 40.800 0.177 0.000 0.974 60 D HN 0.063 nan 8.370 nan 0.000 0.469 61 V N 1.080 121.129 119.914 0.225 0.000 2.392 61 V HA -0.236 3.884 4.120 -0.000 0.000 0.249 61 V C 2.425 178.556 176.094 0.061 0.000 1.059 61 V CA 1.203 63.660 62.300 0.262 0.000 1.051 61 V CB -0.339 31.741 31.823 0.427 0.000 0.658 61 V HN 0.203 nan 8.190 nan 0.000 0.455 62 I N -0.739 119.816 120.570 -0.025 0.000 2.252 62 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 62 I C 2.708 178.540 176.117 -0.474 0.000 1.102 62 I CA 1.385 62.534 61.300 -0.252 0.000 1.385 62 I CB -0.347 37.516 38.000 -0.229 0.000 1.064 62 I HN 0.198 nan 8.210 nan 0.000 0.414 63 R N 0.640 120.992 120.500 -0.248 0.000 2.091 63 R HA -0.203 4.137 4.340 -0.000 0.000 0.238 63 R C 2.128 178.416 176.300 -0.020 0.000 1.136 63 R CA 1.606 57.665 56.100 -0.068 0.000 0.959 63 R CB -0.334 30.056 30.300 0.150 0.000 0.856 63 R HN 0.440 nan 8.270 nan 0.000 0.437 64 E N -0.019 120.192 120.200 0.019 0.000 2.150 64 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 64 E C 2.032 178.586 176.600 -0.078 0.000 0.985 64 E CA 1.601 58.067 56.400 0.110 0.000 0.814 64 E CB 0.129 29.963 29.700 0.223 0.000 0.752 64 E HN 0.383 nan 8.360 nan 0.000 0.466 65 S N -0.059 115.425 115.700 -0.360 0.000 2.346 65 S HA -0.027 4.443 4.470 -0.000 0.000 0.204 65 S C 2.210 176.548 174.600 -0.437 0.000 1.008 65 S CA 0.840 58.669 58.200 -0.618 0.000 0.925 65 S CB -0.620 61.957 63.200 -1.039 0.000 0.903 65 S HN 0.024 nan 8.310 nan 0.000 0.537 66 T N 1.974 116.210 114.554 -0.530 0.000 2.746 66 T HA 0.069 4.419 4.350 -0.000 0.000 0.267 66 T C 1.394 175.950 174.700 -0.242 0.000 1.039 66 T CA 1.600 63.390 62.100 -0.517 0.000 1.142 66 T CB -0.578 67.726 68.868 -0.940 0.000 0.866 66 T HN 0.475 nan 8.240 nan 0.000 0.444 67 F N 0.538 120.368 119.950 -0.200 0.000 2.446 67 F HA 0.185 4.712 4.527 -0.000 0.000 0.292 67 F C 2.626 178.357 175.800 -0.115 0.000 1.096 67 F CA 0.009 57.923 58.000 -0.142 0.000 1.438 67 F CB 0.042 38.976 39.000 -0.110 0.000 1.107 67 F HN 0.059 nan 8.300 nan 0.000 0.546 68 Q N -0.108 119.713 119.800 0.034 0.000 2.317 68 Q HA 0.215 4.555 4.340 -0.000 0.000 0.220 68 Q C 1.310 177.137 176.000 -0.289 0.000 0.873 68 Q CA 0.462 56.221 55.803 -0.073 0.000 0.936 68 Q CB 1.260 30.038 28.738 0.066 0.000 1.105 68 Q HN 0.449 nan 8.270 nan 0.000 0.520 69 G N 1.194 109.859 108.800 -0.224 0.000 2.160 69 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.251 69 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.251 69 G C 0.367 175.124 174.900 -0.238 0.000 1.008 69 G CA 0.394 45.368 45.100 -0.211 0.000 0.724 69 G HN 0.449 nan 8.290 nan 0.000 0.514 70 H N -0.241 118.758 119.070 -0.118 0.000 2.546 70 H HA 0.017 4.573 4.556 -0.000 0.000 0.277 70 H C 0.843 176.214 175.328 0.072 0.000 1.004 70 H CA 0.896 56.845 56.048 -0.166 0.000 1.231 70 H CB 0.223 29.575 29.762 -0.682 0.000 1.382 70 H HN 0.709 nan 8.280 nan 0.000 0.580 71 H N 2.149 121.231 119.070 0.021 0.000 2.982 71 H HA 0.077 4.633 4.556 -0.000 0.000 0.261 71 H C 0.607 176.031 175.328 0.160 0.000 1.603 71 H CA -0.459 55.666 56.048 0.128 0.000 1.398 71 H CB 0.210 30.106 29.762 0.224 0.000 1.693 71 H HN 0.217 nan 8.280 nan 0.000 0.535 72 T N -0.172 114.476 114.554 0.157 0.000 2.748 72 T HA 0.013 4.363 4.350 -0.000 0.000 0.304 72 T C -1.506 173.207 174.700 0.022 0.000 1.041 72 T CA -1.685 60.458 62.100 0.071 0.000 1.033 72 T CB 1.121 69.983 68.868 -0.009 0.000 0.995 72 T HN 0.156 nan 8.240 nan 0.000 0.536 73 P HA -0.045 nan 4.420 nan 0.000 0.216 73 P C 1.655 178.916 177.300 -0.065 0.000 1.150 73 P CA 1.524 64.586 63.100 -0.064 0.000 0.837 73 P CB -0.354 31.314 31.700 -0.053 0.000 0.786 74 A N -0.645 122.129 122.820 -0.076 0.000 1.902 74 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 74 A C 2.341 179.940 177.584 0.026 0.000 1.181 74 A CA 1.750 53.756 52.037 -0.053 0.000 0.623 74 A CB -1.687 17.141 19.000 -0.287 0.000 0.818 74 A HN 0.019 nan 8.150 nan 0.000 0.443 75 V N -0.104 119.804 119.914 -0.010 0.000 2.287 75 V HA -0.340 3.780 4.120 -0.000 0.000 0.248 75 V C 2.710 178.731 176.094 -0.121 0.000 1.053 75 V CA 2.405 64.704 62.300 -0.001 0.000 1.027 75 V CB -0.819 30.980 31.823 -0.040 0.000 0.646 75 V HN 0.705 nan 8.190 nan 0.000 0.447 76 Q N -0.407 119.307 119.800 -0.143 0.000 2.084 76 Q HA -0.237 4.103 4.340 -0.000 0.000 0.202 76 Q C 2.458 178.254 176.000 -0.339 0.000 0.978 76 Q CA 1.676 57.325 55.803 -0.255 0.000 0.844 76 Q CB -0.105 28.499 28.738 -0.224 0.000 0.898 76 Q HN 0.551 nan 8.270 nan 0.000 0.426 77 K N -0.589 119.692 120.400 -0.200 0.000 2.097 77 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 77 K C 1.921 178.417 176.600 -0.173 0.000 1.049 77 K CA 1.214 57.369 56.287 -0.220 0.000 0.933 77 K CB -0.307 32.144 32.500 -0.083 0.000 0.717 77 K HN 0.329 nan 8.250 nan 0.000 0.442 78 G N 1.470 110.283 108.800 0.021 0.000 2.476 78 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 78 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 78 G C 1.469 176.393 174.900 0.040 0.000 1.164 78 G CA 0.788 45.973 45.100 0.141 0.000 0.768 78 G HN 0.230 nan 8.290 nan 0.000 0.560 79 L N -0.311 120.818 121.223 -0.155 0.000 2.201 79 L HA -0.003 4.337 4.340 -0.000 0.000 0.212 79 L C 3.155 179.848 176.870 -0.296 0.000 1.105 79 L CA 0.597 55.311 54.840 -0.209 0.000 0.775 79 L CB -0.254 41.587 42.059 -0.364 0.000 0.913 79 L HN 0.171 nan 8.230 nan 0.000 0.440 80 R N -0.957 119.238 120.500 -0.508 0.000 2.070 80 R HA -0.182 4.158 4.340 -0.000 0.000 0.232 80 R C 2.342 178.777 176.300 0.224 0.000 1.138 80 R CA 1.710 57.764 56.100 -0.078 0.000 0.936 80 R CB -0.565 29.642 30.300 -0.154 0.000 0.839 80 R HN 0.203 nan 8.270 nan 0.000 0.429 81 Y N 0.306 120.691 120.300 0.141 0.000 2.151 81 Y HA -0.173 4.377 4.550 -0.000 0.000 0.284 81 Y C 2.589 178.594 175.900 0.176 0.000 1.166 81 Y CA 1.479 59.660 58.100 0.136 0.000 1.163 81 Y CB -1.112 37.395 38.460 0.078 0.000 0.974 81 Y HN 0.223 nan 8.280 nan 0.000 0.511 82 G N -0.736 108.271 108.800 0.345 0.000 2.440 82 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.218 82 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.218 82 G C 1.705 176.819 174.900 0.357 0.000 1.154 82 G CA 1.286 46.559 45.100 0.288 0.000 0.767 82 G HN 0.346 nan 8.290 nan 0.000 0.552 83 M N 0.271 120.145 119.600 0.456 0.000 2.200 83 M HA 0.236 4.716 4.480 -0.000 0.000 0.265 83 M C 2.310 178.940 176.300 0.550 0.000 1.066 83 M CA 1.027 56.669 55.300 0.571 0.000 1.127 83 M CB -0.281 32.754 32.600 0.725 0.000 1.379 83 M HN 0.226 nan 8.290 nan 0.000 0.420 84 I N -0.553 120.295 120.570 0.463 0.000 2.179 84 I HA -0.327 3.843 4.170 -0.000 0.000 0.242 84 I C 2.094 178.331 176.117 0.200 0.000 1.088 84 I CA 1.232 62.679 61.300 0.245 0.000 1.357 84 I CB -0.511 37.573 38.000 0.140 0.000 1.051 84 I HN 0.293 nan 8.210 nan 0.000 0.409 85 L N -0.348 121.015 121.223 0.234 0.000 2.042 85 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 85 L C 2.575 179.558 176.870 0.188 0.000 1.076 85 L CA 1.464 56.412 54.840 0.180 0.000 0.749 85 L CB -0.646 41.525 42.059 0.186 0.000 0.893 85 L HN 0.228 nan 8.230 nan 0.000 0.432 86 F N 0.635 120.659 119.950 0.123 0.000 2.113 86 F HA -0.181 4.346 4.527 -0.000 0.000 0.297 86 F C 2.263 178.094 175.800 0.051 0.000 1.103 86 F CA 1.341 59.403 58.000 0.104 0.000 1.248 86 F CB -0.206 38.881 39.000 0.146 0.000 0.999 86 F HN -0.123 nan 8.300 nan 0.000 0.475 87 I N 0.065 120.590 120.570 -0.075 0.000 2.226 87 I HA -0.326 3.844 4.170 -0.000 0.000 0.245 87 I C 2.407 178.331 176.117 -0.322 0.000 1.100 87 I CA 1.371 62.440 61.300 -0.384 0.000 1.374 87 I CB -0.436 37.477 38.000 -0.145 0.000 1.057 87 I HN 0.153 nan 8.210 nan 0.000 0.413 88 I N 0.458 120.961 120.570 -0.112 0.000 2.208 88 I HA -0.338 3.832 4.170 -0.000 0.000 0.245 88 I C 2.794 178.878 176.117 -0.055 0.000 1.097 88 I CA 1.827 63.094 61.300 -0.055 0.000 1.363 88 I CB -0.419 37.579 38.000 -0.002 0.000 1.051 88 I HN 0.351 nan 8.210 nan 0.000 0.413 89 S N 0.464 116.115 115.700 -0.081 0.000 2.382 89 S HA -0.197 4.273 4.470 -0.000 0.000 0.228 89 S C 1.799 176.367 174.600 -0.053 0.000 1.027 89 S CA 1.107 59.274 58.200 -0.054 0.000 0.991 89 S CB -0.402 62.769 63.200 -0.047 0.000 0.823 89 S HN 0.447 nan 8.310 nan 0.000 0.469 90 E N 0.769 120.848 120.200 -0.201 0.000 2.152 90 E HA -0.014 4.336 4.350 -0.000 0.000 0.192 90 E C 2.278 179.076 176.600 0.330 0.000 0.983 90 E CA 0.969 57.359 56.400 -0.017 0.000 0.818 90 E CB -0.356 29.119 29.700 -0.375 0.000 0.758 90 E HN 0.477 nan 8.360 nan 0.000 0.467 91 V N 1.900 121.929 119.914 0.191 0.000 2.307 91 V HA -0.216 3.904 4.120 -0.000 0.000 0.245 91 V C 2.427 178.677 176.094 0.260 0.000 1.045 91 V CA 1.075 63.569 62.300 0.322 0.000 1.024 91 V CB -0.368 31.535 31.823 0.132 0.000 0.651 91 V HN 0.269 nan 8.190 nan 0.000 0.449 92 L N -0.963 120.358 121.223 0.164 0.000 2.079 92 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 92 L C 2.370 179.364 176.870 0.207 0.000 1.081 92 L CA 2.229 57.160 54.840 0.152 0.000 0.752 92 L CB -1.191 40.929 42.059 0.102 0.000 0.896 92 L HN 0.410 nan 8.230 nan 0.000 0.433 93 F N 0.276 120.257 119.950 0.052 0.000 2.102 93 F HA -0.228 4.299 4.527 -0.000 0.000 0.298 93 F C 2.377 178.193 175.800 0.026 0.000 1.105 93 F CA 1.236 59.216 58.000 -0.033 0.000 1.239 93 F CB -0.631 38.316 39.000 -0.089 0.000 0.991 93 F HN -0.088 nan 8.300 nan 0.000 0.474 94 F N 0.434 120.532 119.950 0.247 0.000 2.126 94 F HA -0.230 4.297 4.527 -0.000 0.000 0.299 94 F C 2.529 178.542 175.800 0.354 0.000 1.096 94 F CA 2.012 60.188 58.000 0.293 0.000 1.255 94 F CB -1.171 38.019 39.000 0.315 0.000 0.997 94 F HN -0.136 nan 8.300 nan 0.000 0.479 95 T N -0.673 114.103 114.554 0.370 0.000 2.737 95 T HA -0.206 4.144 4.350 -0.000 0.000 0.269 95 T C 2.267 177.151 174.700 0.307 0.000 1.040 95 T CA 1.423 63.699 62.100 0.293 0.000 1.142 95 T CB -1.003 67.954 68.868 0.149 0.000 0.861 95 T HN 0.481 nan 8.240 nan 0.000 0.456 96 G N 0.103 108.951 108.800 0.079 0.000 2.422 96 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.218 96 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.218 96 G C 1.179 175.967 174.900 -0.187 0.000 1.140 96 G CA 0.254 45.297 45.100 -0.095 0.000 0.775 96 G HN 0.462 nan 8.290 nan 0.000 0.545 97 F N -0.002 119.943 119.950 -0.008 0.000 2.206 97 F HA 0.215 4.742 4.527 -0.000 0.000 0.298 97 F C 2.299 178.140 175.800 0.068 0.000 1.090 97 F CA 0.302 58.277 58.000 -0.040 0.000 1.323 97 F CB -0.553 38.337 39.000 -0.184 0.000 1.028 97 F HN 0.054 nan 8.300 nan 0.000 0.492 98 F N -1.193 118.965 119.950 0.346 0.000 2.126 98 F HA -0.280 4.247 4.527 -0.000 0.000 0.299 98 F C 2.346 178.439 175.800 0.490 0.000 1.096 98 F CA 1.350 59.583 58.000 0.387 0.000 1.255 98 F CB -0.796 38.413 39.000 0.349 0.000 0.997 98 F HN 0.080 nan 8.300 nan 0.000 0.479 99 W N 1.305 122.811 121.300 0.344 0.000 2.355 99 W HA -0.159 4.501 4.660 -0.000 0.000 0.309 99 W C 2.425 179.042 176.519 0.163 0.000 1.206 99 W CA 1.821 59.299 57.345 0.221 0.000 1.284 99 W CB -1.065 28.443 29.460 0.079 0.000 1.145 99 W HN 0.006 nan 8.180 nan 0.000 0.502 100 A N 0.267 123.273 122.820 0.310 0.000 1.892 100 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 100 A C 2.035 179.725 177.584 0.177 0.000 1.188 100 A CA 1.886 54.009 52.037 0.143 0.000 0.631 100 A CB -1.640 17.392 19.000 0.053 0.000 0.822 100 A HN 0.347 nan 8.150 nan 0.000 0.447 101 F N -0.588 119.388 119.950 0.042 0.000 2.069 101 F HA -0.220 4.307 4.527 -0.000 0.000 0.298 101 F C 2.149 177.810 175.800 -0.231 0.000 1.113 101 F CA 1.861 59.771 58.000 -0.150 0.000 1.214 101 F CB -0.754 38.058 39.000 -0.313 0.000 0.978 101 F HN 0.314 nan 8.300 nan 0.000 0.474 102 Y N -0.663 119.535 120.300 -0.171 0.000 2.181 102 Y HA -0.262 4.288 4.550 -0.000 0.000 0.288 102 Y C 2.730 178.489 175.900 -0.235 0.000 1.146 102 Y CA 2.016 59.923 58.100 -0.321 0.000 1.164 102 Y CB -1.064 37.326 38.460 -0.116 0.000 0.982 102 Y HN 0.278 nan 8.280 nan 0.000 0.515 103 H N -0.538 118.570 119.070 0.062 0.000 2.321 103 H HA -0.200 4.356 4.556 -0.000 0.000 0.295 103 H C 2.237 177.509 175.328 -0.093 0.000 1.102 103 H CA 2.340 58.421 56.048 0.054 0.000 1.266 103 H CB -0.123 29.736 29.762 0.162 0.000 1.363 103 H HN 0.154 nan 8.280 nan 0.000 0.492 104 S N -0.924 114.729 115.700 -0.077 0.000 2.387 104 S HA -0.147 4.323 4.470 -0.000 0.000 0.226 104 S C 2.349 176.685 174.600 -0.441 0.000 1.026 104 S CA 0.942 59.061 58.200 -0.135 0.000 0.972 104 S CB -0.194 62.969 63.200 -0.061 0.000 0.814 104 S HN 0.699 nan 8.310 nan 0.000 0.477 105 S N 1.717 116.814 115.700 -1.005 0.000 2.406 105 S HA 0.164 4.634 4.470 -0.000 0.000 0.224 105 S C 1.709 175.982 174.600 -0.545 0.000 1.030 105 S CA 0.352 57.670 58.200 -1.469 0.000 0.958 105 S CB -0.569 61.197 63.200 -2.390 0.000 0.811 105 S HN 0.394 nan 8.310 nan 0.000 0.489 106 L N 0.975 122.036 121.223 -0.269 0.000 2.395 106 L HA 0.305 4.645 4.340 -0.000 0.000 0.218 106 L C 1.356 178.179 176.870 -0.077 0.000 1.130 106 L CA 0.709 55.521 54.840 -0.047 0.000 0.826 106 L CB -0.210 41.848 42.059 -0.002 0.000 0.941 106 L HN 0.494 nan 8.230 nan 0.000 0.451 107 A N -0.050 122.691 122.820 -0.131 0.000 3.355 107 A HA 0.467 4.787 4.320 -0.000 0.000 0.290 107 A C -2.484 175.074 177.584 -0.042 0.000 0.973 107 A CA -1.000 50.980 52.037 -0.094 0.000 0.933 107 A CB -0.333 18.569 19.000 -0.164 0.000 1.138 107 A HN -0.118 nan 8.150 nan 0.000 0.490 108 P HA 0.215 nan 4.420 nan 0.000 0.265 108 P C 0.651 177.994 177.300 0.072 0.000 1.193 108 P CA 0.605 63.776 63.100 0.119 0.000 0.765 108 P CB 0.791 32.602 31.700 0.186 0.000 0.823 109 T N 0.356 114.959 114.554 0.081 0.000 2.862 109 T HA 0.352 4.702 4.350 -0.000 0.000 0.276 109 T C -1.870 172.850 174.700 0.033 0.000 0.974 109 T CA -2.007 60.122 62.100 0.048 0.000 0.966 109 T CB 0.308 69.207 68.868 0.052 0.000 1.072 109 T HN 0.056 nan 8.240 nan 0.000 0.538 110 P HA -0.039 nan 4.420 nan 0.000 0.218 110 P C 1.144 178.446 177.300 0.004 0.000 1.148 110 P CA 0.983 64.088 63.100 0.008 0.000 0.822 110 P CB -0.018 31.686 31.700 0.006 0.000 0.784 111 E N -0.950 119.256 120.200 0.011 0.000 2.265 111 E HA -0.100 4.250 4.350 -0.000 0.000 0.196 111 E C 1.692 178.287 176.600 -0.008 0.000 0.996 111 E CA 0.781 57.183 56.400 0.004 0.000 0.832 111 E CB -0.708 29.001 29.700 0.015 0.000 0.756 111 E HN 0.270 nan 8.360 nan 0.000 0.491 112 L N -1.463 119.758 121.223 -0.003 0.000 2.418 112 L HA 0.159 4.499 4.340 -0.000 0.000 0.218 112 L C 1.401 178.235 176.870 -0.060 0.000 1.125 112 L CA 0.556 55.377 54.840 -0.032 0.000 0.835 112 L CB -0.013 42.052 42.059 0.010 0.000 0.953 112 L HN 0.387 nan 8.230 nan 0.000 0.454 113 G N -0.736 108.042 108.800 -0.038 0.000 2.176 113 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.232 113 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.232 113 G C 0.896 175.780 174.900 -0.027 0.000 0.986 113 G CA -0.046 45.028 45.100 -0.044 0.000 0.643 113 G HN 0.556 nan 8.290 nan 0.000 0.522 114 G N -1.449 107.348 108.800 -0.005 0.000 2.179 114 G HA2 0.005 3.965 3.960 -0.000 0.000 0.257 114 G HA3 0.005 3.965 3.960 -0.000 0.000 0.257 114 G C 1.003 175.912 174.900 0.015 0.000 1.010 114 G CA 1.494 46.599 45.100 0.009 0.000 0.736 114 G HN 2.388 nan 8.290 nan 0.000 0.513 115 C N -3.125 116.182 119.300 0.012 0.000 3.171 115 C HA 0.894 5.354 4.460 -0.000 0.000 0.308 115 C C -0.241 174.784 174.990 0.059 0.000 1.334 115 C CA -1.799 57.227 59.018 0.014 0.000 1.473 115 C CB 1.955 29.665 27.740 -0.050 0.000 1.866 115 C HN 0.682 nan 8.230 nan 0.000 0.465 116 W N 2.601 123.821 121.300 -0.134 0.000 2.739 116 W HA 0.544 5.204 4.660 -0.000 0.000 0.331 116 W C -2.477 173.929 176.519 -0.189 0.000 1.049 116 W CA -1.701 55.553 57.345 -0.152 0.000 1.234 116 W CB 1.880 31.233 29.460 -0.179 0.000 1.404 116 W HN 0.753 nan 8.180 nan 0.000 0.477 117 P HA 0.189 nan 4.420 nan 0.000 0.269 117 P C -2.522 174.323 177.300 -0.758 0.000 1.215 117 P CA -0.775 61.673 63.100 -1.087 0.000 0.780 117 P CB -0.064 31.093 31.700 -0.906 0.000 0.898 118 P HA 0.009 nan 4.420 nan 0.000 0.270 118 P C -0.098 176.952 177.300 -0.416 0.000 1.227 118 P CA 0.321 63.133 63.100 -0.480 0.000 0.788 118 P CB 0.013 31.440 31.700 -0.454 0.000 0.926 119 T N 1.407 115.796 114.554 -0.275 0.000 2.934 119 T HA 0.286 4.636 4.350 -0.000 0.000 0.306 119 T C 1.403 175.933 174.700 -0.283 0.000 1.042 119 T CA 1.545 63.499 62.100 -0.244 0.000 1.145 119 T CB -0.509 68.268 68.868 -0.151 0.000 0.982 119 T HN 0.835 nan 8.240 nan 0.000 0.544 120 G N 2.419 111.023 108.800 -0.327 0.000 2.176 120 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.253 120 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.253 120 G C 0.132 174.757 174.900 -0.459 0.000 0.979 120 G CA -0.474 44.453 45.100 -0.290 0.000 0.641 120 G HN 0.629 nan 8.290 nan 0.000 0.530 121 I N 2.131 122.303 120.570 -0.662 0.000 2.336 121 I HA 0.355 4.525 4.170 -0.000 0.000 0.292 121 I C -0.147 175.415 176.117 -0.926 0.000 0.991 121 I CA -0.708 60.141 61.300 -0.752 0.000 1.227 121 I CB 1.107 38.467 38.000 -1.067 0.000 1.366 121 I HN 0.100 nan 8.210 nan 0.000 0.466 122 H N 6.429 125.346 119.070 -0.255 0.000 2.690 122 H HA 0.343 4.899 4.556 -0.000 0.000 0.280 122 H C -2.210 173.056 175.328 -0.103 0.000 1.138 122 H CA -1.761 54.189 56.048 -0.163 0.000 1.241 122 H CB 0.767 30.494 29.762 -0.059 0.000 1.394 122 H HN 0.251 nan 8.280 nan 0.000 0.489 123 P HA 0.025 nan 4.420 nan 0.000 0.270 123 P C 0.562 177.970 177.300 0.180 0.000 1.223 123 P CA -0.372 62.692 63.100 -0.059 0.000 0.785 123 P CB 1.063 32.718 31.700 -0.075 0.000 0.923 124 L N 1.265 122.664 121.223 0.294 0.000 2.473 124 L HA 0.159 4.499 4.340 -0.000 0.000 0.268 124 L C 1.141 178.152 176.870 0.235 0.000 1.215 124 L CA -0.300 54.704 54.840 0.274 0.000 0.823 124 L CB -0.114 42.164 42.059 0.364 0.000 1.099 124 L HN 0.403 nan 8.230 nan 0.000 0.483 125 N N 2.654 121.466 118.700 0.187 0.000 2.430 125 N HA 0.115 4.855 4.740 -0.000 0.000 0.265 125 N C -1.762 173.854 175.510 0.177 0.000 1.100 125 N CA -1.812 51.327 53.050 0.148 0.000 0.961 125 N CB 1.276 39.824 38.487 0.102 0.000 1.075 125 N HN 0.288 nan 8.380 nan 0.000 0.478 126 P HA -0.067 nan 4.420 nan 0.000 0.234 126 P C 0.794 178.178 177.300 0.139 0.000 1.167 126 P CA 0.475 63.676 63.100 0.168 0.000 0.763 126 P CB 0.519 32.204 31.700 -0.025 0.000 0.835 127 L N -0.868 120.393 121.223 0.063 0.000 2.640 127 L HA 0.261 4.601 4.340 -0.000 0.000 0.230 127 L C 1.552 178.447 176.870 0.041 0.000 1.123 127 L CA 0.495 55.348 54.840 0.022 0.000 0.900 127 L CB -0.723 41.327 42.059 -0.016 0.000 1.146 127 L HN 0.013 nan 8.230 nan 0.000 0.484 128 E N -0.892 119.351 120.200 0.073 0.000 3.536 128 E HA 0.086 4.436 4.350 -0.000 0.000 0.381 128 E C 1.692 178.319 176.600 0.045 0.000 0.471 128 E CA -0.085 56.349 56.400 0.057 0.000 2.090 128 E CB 0.256 29.996 29.700 0.067 0.000 2.208 128 E HN -0.159 nan 8.360 nan 0.000 0.475 129 V N 1.985 121.928 119.914 0.048 0.000 2.324 129 V HA -0.201 3.919 4.120 -0.000 0.000 0.250 129 V C -1.109 174.978 176.094 -0.011 0.000 1.060 129 V CA 2.159 64.457 62.300 -0.003 0.000 1.042 129 V CB -1.516 30.307 31.823 0.000 0.000 0.650 129 V HN 0.346 nan 8.190 nan 0.000 0.450 130 P HA -0.189 nan 4.420 nan 0.000 0.216 130 P C 1.894 179.220 177.300 0.043 0.000 1.150 130 P CA 1.386 64.545 63.100 0.099 0.000 0.843 130 P CB -0.053 31.749 31.700 0.169 0.000 0.787 131 L N -1.325 119.909 121.223 0.018 0.000 2.109 131 L HA -0.050 4.290 4.340 -0.000 0.000 0.207 131 L C 2.069 178.861 176.870 -0.130 0.000 1.086 131 L CA 1.411 56.171 54.840 -0.134 0.000 0.760 131 L CB -1.378 40.652 42.059 -0.049 0.000 0.910 131 L HN -0.149 nan 8.230 nan 0.000 0.437 132 L N 0.251 121.418 121.223 -0.094 0.000 2.012 132 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 132 L C 2.245 179.007 176.870 -0.181 0.000 1.073 132 L CA 1.849 56.618 54.840 -0.119 0.000 0.748 132 L CB -1.172 40.812 42.059 -0.125 0.000 0.891 132 L HN 0.389 nan 8.230 nan 0.000 0.431 133 N N -0.896 117.659 118.700 -0.241 0.000 2.149 133 N HA -0.159 4.581 4.740 -0.000 0.000 0.188 133 N C 1.668 177.035 175.510 -0.238 0.000 1.019 133 N CA 1.919 54.772 53.050 -0.329 0.000 0.857 133 N CB -0.526 37.593 38.487 -0.614 0.000 0.997 133 N HN 0.472 nan 8.380 nan 0.000 0.426 134 T N 0.580 115.079 114.554 -0.093 0.000 2.746 134 T HA -0.117 4.233 4.350 -0.000 0.000 0.267 134 T C 2.222 176.885 174.700 -0.061 0.000 1.039 134 T CA 1.683 63.784 62.100 0.001 0.000 1.142 134 T CB -0.341 68.373 68.868 -0.257 0.000 0.866 134 T HN 0.453 nan 8.240 nan 0.000 0.444 135 S N 1.000 116.654 115.700 -0.077 0.000 2.428 135 S HA -0.017 4.453 4.470 -0.000 0.000 0.230 135 S C 2.133 176.739 174.600 0.010 0.000 1.014 135 S CA 0.471 58.656 58.200 -0.026 0.000 0.957 135 S CB -0.747 62.444 63.200 -0.015 0.000 0.784 135 S HN 0.279 nan 8.310 nan 0.000 0.499 136 V N 1.902 121.812 119.914 -0.007 0.000 2.323 136 V HA -0.027 4.093 4.120 -0.000 0.000 0.244 136 V C 2.540 178.670 176.094 0.060 0.000 1.041 136 V CA 1.564 63.898 62.300 0.057 0.000 1.025 136 V CB -0.650 31.180 31.823 0.012 0.000 0.656 136 V HN 0.463 nan 8.190 nan 0.000 0.451 137 L N -0.854 120.344 121.223 -0.041 0.000 2.027 137 L HA -0.160 4.180 4.340 -0.000 0.000 0.206 137 L C 2.411 179.283 176.870 0.004 0.000 1.074 137 L CA 1.451 56.231 54.840 -0.100 0.000 0.745 137 L CB -0.503 41.339 42.059 -0.362 0.000 0.898 137 L HN 0.301 nan 8.230 nan 0.000 0.433 138 L N -0.256 120.978 121.223 0.019 0.000 2.042 138 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 138 L C 2.872 179.808 176.870 0.110 0.000 1.076 138 L CA 1.264 56.142 54.840 0.063 0.000 0.749 138 L CB -0.715 41.370 42.059 0.044 0.000 0.893 138 L HN 0.255 nan 8.230 nan 0.000 0.432 139 A N 0.012 122.896 122.820 0.106 0.000 1.933 139 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 139 A C 2.518 180.215 177.584 0.189 0.000 1.175 139 A CA 2.033 54.151 52.037 0.136 0.000 0.628 139 A CB -0.752 18.321 19.000 0.122 0.000 0.814 139 A HN 0.538 nan 8.150 nan 0.000 0.444 140 S N -0.466 115.369 115.700 0.225 0.000 2.447 140 S HA 0.034 4.504 4.470 -0.000 0.000 0.233 140 S C 1.929 176.762 174.600 0.388 0.000 1.006 140 S CA 1.302 59.689 58.200 0.312 0.000 0.957 140 S CB -0.907 62.580 63.200 0.478 0.000 0.773 140 S HN 0.659 nan 8.310 nan 0.000 0.507 141 G N 1.255 110.273 108.800 0.364 0.000 2.408 141 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.217 141 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.217 141 G C 1.390 176.523 174.900 0.388 0.000 1.150 141 G CA 0.893 46.256 45.100 0.437 0.000 0.776 141 G HN 0.486 nan 8.290 nan 0.000 0.542 142 V N 1.914 121.995 119.914 0.279 0.000 2.307 142 V HA -0.183 3.937 4.120 -0.000 0.000 0.245 142 V C 3.263 179.545 176.094 0.314 0.000 1.045 142 V CA 2.330 64.782 62.300 0.254 0.000 1.024 142 V CB -0.547 31.384 31.823 0.181 0.000 0.651 142 V HN 0.587 nan 8.190 nan 0.000 0.449 143 S N 0.019 115.900 115.700 0.302 0.000 2.383 143 S HA -0.143 4.327 4.470 -0.000 0.000 0.227 143 S C 2.058 176.819 174.600 0.268 0.000 1.026 143 S CA 1.600 60.014 58.200 0.356 0.000 0.981 143 S CB -0.638 62.723 63.200 0.269 0.000 0.818 143 S HN 0.521 nan 8.310 nan 0.000 0.472 144 I N 1.725 122.417 120.570 0.204 0.000 2.493 144 I HA -0.151 4.019 4.170 -0.000 0.000 0.254 144 I C 2.061 178.361 176.117 0.305 0.000 1.160 144 I CA 1.277 62.666 61.300 0.147 0.000 1.445 144 I CB -0.407 37.572 38.000 -0.035 0.000 1.086 144 I HN 0.315 nan 8.210 nan 0.000 0.433 145 T N 0.181 114.967 114.554 0.386 0.000 2.777 145 T HA -0.233 4.117 4.350 -0.000 0.000 0.266 145 T C 1.309 176.338 174.700 0.548 0.000 1.040 145 T CA 1.444 63.837 62.100 0.488 0.000 1.141 145 T CB -0.445 68.692 68.868 0.447 0.000 0.868 145 T HN 0.599 nan 8.240 nan 0.000 0.444 146 W N 2.723 124.168 121.300 0.241 0.000 2.333 146 W HA -0.108 4.552 4.660 -0.000 0.000 0.316 146 W C 2.557 179.170 176.519 0.156 0.000 1.215 146 W CA 0.895 58.343 57.345 0.171 0.000 1.278 146 W CB -1.206 28.313 29.460 0.099 0.000 1.154 146 W HN 0.267 nan 8.180 nan 0.000 0.486 147 A N -0.483 122.285 122.820 -0.088 0.000 1.917 147 A HA -0.327 3.993 4.320 -0.000 0.000 0.219 147 A C 2.208 179.667 177.584 -0.209 0.000 1.182 147 A CA 2.128 54.010 52.037 -0.258 0.000 0.633 147 A CB -1.644 17.313 19.000 -0.072 0.000 0.819 147 A HN 0.680 nan 8.150 nan 0.000 0.448 148 H N -1.891 117.148 119.070 -0.051 0.000 2.353 148 H HA -0.166 4.390 4.556 -0.000 0.000 0.300 148 H C 2.099 177.276 175.328 -0.253 0.000 1.090 148 H CA 1.551 57.481 56.048 -0.196 0.000 1.327 148 H CB -0.105 29.755 29.762 0.163 0.000 1.383 148 H HN 0.661 nan 8.280 nan 0.000 0.508 149 H N -0.146 118.875 119.070 -0.083 0.000 2.357 149 H HA -0.076 4.480 4.556 -0.000 0.000 0.301 149 H C 2.579 177.869 175.328 -0.064 0.000 1.082 149 H CA 1.301 57.295 56.048 -0.091 0.000 1.342 149 H CB 0.037 29.833 29.762 0.056 0.000 1.389 149 H HN 0.341 nan 8.280 nan 0.000 0.511 150 S N 1.057 116.815 115.700 0.097 0.000 2.365 150 S HA -0.159 4.311 4.470 -0.000 0.000 0.225 150 S C 2.274 176.800 174.600 -0.123 0.000 1.039 150 S CA 1.191 59.399 58.200 0.013 0.000 1.033 150 S CB -0.480 62.704 63.200 -0.026 0.000 0.887 150 S HN 0.157 nan 8.310 nan 0.000 0.447 151 L N 1.682 122.725 121.223 -0.299 0.000 1.994 151 L HA 0.019 4.359 4.340 -0.000 0.000 0.208 151 L C 2.227 178.940 176.870 -0.262 0.000 1.071 151 L CA 1.777 56.391 54.840 -0.377 0.000 0.745 151 L CB -0.769 40.840 42.059 -0.749 0.000 0.892 151 L HN 0.305 nan 8.230 nan 0.000 0.431 152 M N -0.964 118.459 119.600 -0.294 0.000 2.149 152 M HA -0.240 4.240 4.480 -0.000 0.000 0.261 152 M C 1.798 178.070 176.300 -0.047 0.000 1.064 152 M CA 1.757 56.971 55.300 -0.145 0.000 1.102 152 M CB -0.394 32.061 32.600 -0.241 0.000 1.369 152 M HN 0.334 nan 8.290 nan 0.000 0.408 153 E N -0.669 119.509 120.200 -0.037 0.000 2.502 153 E HA 0.053 4.403 4.350 -0.000 0.000 0.194 153 E C 1.105 177.716 176.600 0.017 0.000 1.062 153 E CA 0.373 56.782 56.400 0.014 0.000 0.867 153 E CB 0.140 29.869 29.700 0.049 0.000 0.888 153 E HN 0.701 nan 8.360 nan 0.000 0.510 154 G N 2.188 110.984 108.800 -0.006 0.000 2.157 154 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.239 154 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.239 154 G C -0.129 174.777 174.900 0.009 0.000 0.982 154 G CA 0.090 45.197 45.100 0.011 0.000 0.650 154 G HN 0.269 nan 8.290 nan 0.000 0.527 155 D N 0.317 120.718 120.400 0.001 0.000 2.479 155 D HA 0.341 4.981 4.640 -0.000 0.000 0.218 155 D C 1.540 177.804 176.300 -0.059 0.000 1.131 155 D CA -0.569 53.442 54.000 0.019 0.000 0.916 155 D CB 0.415 41.291 40.800 0.126 0.000 1.022 155 D HN 0.401 nan 8.370 nan 0.000 0.515 156 R N 3.634 124.079 120.500 -0.091 0.000 2.081 156 R HA -0.161 4.179 4.340 -0.000 0.000 0.235 156 R C 1.884 178.049 176.300 -0.225 0.000 1.131 156 R CA 1.517 57.512 56.100 -0.174 0.000 0.960 156 R CB 0.135 30.335 30.300 -0.167 0.000 0.856 156 R HN 0.263 nan 8.270 nan 0.000 0.436 157 K N -0.919 119.346 120.400 -0.225 0.000 2.116 157 K HA -0.134 4.186 4.320 -0.000 0.000 0.203 157 K C 1.561 177.994 176.600 -0.278 0.000 1.052 157 K CA 1.561 57.680 56.287 -0.281 0.000 0.952 157 K CB -0.068 32.236 32.500 -0.326 0.000 0.729 157 K HN 0.409 nan 8.250 nan 0.000 0.446 158 H N -0.174 118.852 119.070 -0.073 0.000 2.403 158 H HA -0.011 4.545 4.556 -0.000 0.000 0.298 158 H C 2.126 177.226 175.328 -0.380 0.000 1.059 158 H CA 1.274 57.273 56.048 -0.081 0.000 1.363 158 H CB 0.119 29.993 29.762 0.188 0.000 1.410 158 H HN 0.114 nan 8.280 nan 0.000 0.528 159 M N 0.924 120.388 119.600 -0.227 0.000 2.088 159 M HA -0.205 4.275 4.480 -0.000 0.000 0.256 159 M C 1.933 178.037 176.300 -0.327 0.000 1.071 159 M CA 1.680 56.767 55.300 -0.356 0.000 1.097 159 M CB -0.629 31.764 32.600 -0.344 0.000 1.315 159 M HN 0.341 nan 8.290 nan 0.000 0.406 160 L N -0.069 120.989 121.223 -0.274 0.000 2.012 160 L HA -0.281 4.059 4.340 -0.000 0.000 0.210 160 L C 2.757 179.623 176.870 -0.007 0.000 1.073 160 L CA 2.200 56.926 54.840 -0.189 0.000 0.748 160 L CB -0.880 40.998 42.059 -0.303 0.000 0.891 160 L HN 0.496 nan 8.230 nan 0.000 0.431 161 Q N 0.091 119.827 119.800 -0.107 0.000 2.079 161 Q HA -0.210 4.130 4.340 -0.000 0.000 0.200 161 Q C 2.212 178.098 176.000 -0.189 0.000 0.974 161 Q CA 1.654 57.431 55.803 -0.043 0.000 0.840 161 Q CB -0.108 28.645 28.738 0.025 0.000 0.898 161 Q HN 0.480 nan 8.270 nan 0.000 0.430 162 A N 0.977 123.387 122.820 -0.683 0.000 1.930 162 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 162 A C 2.007 179.420 177.584 -0.286 0.000 1.175 162 A CA 1.194 52.703 52.037 -0.880 0.000 0.627 162 A CB -0.629 17.466 19.000 -1.508 0.000 0.815 162 A HN 0.477 nan 8.150 nan 0.000 0.443 163 L N -1.489 119.631 121.223 -0.172 0.000 2.056 163 L HA -0.046 4.294 4.340 -0.000 0.000 0.207 163 L C 2.154 179.007 176.870 -0.028 0.000 1.078 163 L CA 2.053 56.881 54.840 -0.019 0.000 0.749 163 L CB -0.903 41.230 42.059 0.124 0.000 0.901 163 L HN 0.441 nan 8.230 nan 0.000 0.433 164 F N -0.079 119.815 119.950 -0.093 0.000 2.126 164 F HA -0.239 4.288 4.527 -0.000 0.000 0.299 164 F C 2.194 177.881 175.800 -0.188 0.000 1.096 164 F CA 1.868 59.711 58.000 -0.261 0.000 1.255 164 F CB -0.242 38.645 39.000 -0.188 0.000 0.997 164 F HN 0.090 nan 8.300 nan 0.000 0.479 165 I N -0.420 120.120 120.570 -0.050 0.000 2.179 165 I HA -0.322 3.848 4.170 -0.000 0.000 0.242 165 I C 2.269 178.294 176.117 -0.152 0.000 1.088 165 I CA 1.739 62.991 61.300 -0.080 0.000 1.357 165 I CB -0.914 37.157 38.000 0.119 0.000 1.051 165 I HN 0.123 nan 8.210 nan 0.000 0.409 166 T N 1.330 115.800 114.554 -0.140 0.000 2.624 166 T HA -0.226 4.124 4.350 -0.000 0.000 0.268 166 T C 1.900 176.402 174.700 -0.329 0.000 1.041 166 T CA 1.762 63.741 62.100 -0.202 0.000 1.159 166 T CB -0.430 68.256 68.868 -0.304 0.000 0.863 166 T HN 0.253 nan 8.240 nan 0.000 0.434 167 I N 1.031 121.350 120.570 -0.418 0.000 2.226 167 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 167 I C 2.721 178.622 176.117 -0.359 0.000 1.100 167 I CA 1.204 62.242 61.300 -0.437 0.000 1.374 167 I CB -0.675 37.040 38.000 -0.476 0.000 1.057 167 I HN 0.267 nan 8.210 nan 0.000 0.413 168 T N 1.197 115.464 114.554 -0.477 0.000 2.788 168 T HA -0.111 4.239 4.350 -0.000 0.000 0.268 168 T C 1.922 176.559 174.700 -0.104 0.000 1.044 168 T CA 1.182 63.058 62.100 -0.373 0.000 1.139 168 T CB -0.249 68.326 68.868 -0.490 0.000 0.867 168 T HN 0.250 nan 8.240 nan 0.000 0.454 169 L N 0.573 121.776 121.223 -0.032 0.000 2.093 169 L HA 0.042 4.382 4.340 -0.000 0.000 0.208 169 L C 3.002 180.009 176.870 0.228 0.000 1.085 169 L CA 1.191 56.120 54.840 0.150 0.000 0.755 169 L CB -0.899 41.256 42.059 0.159 0.000 0.904 169 L HN 0.340 nan 8.230 nan 0.000 0.435 170 G N -0.420 108.495 108.800 0.191 0.000 2.418 170 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.217 170 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.217 170 G C 1.595 176.634 174.900 0.232 0.000 1.158 170 G CA 0.878 46.178 45.100 0.332 0.000 0.771 170 G HN 0.173 nan 8.290 nan 0.000 0.545 171 V N -0.137 119.841 119.914 0.108 0.000 2.343 171 V HA -0.177 3.943 4.120 -0.000 0.000 0.247 171 V C 2.309 178.505 176.094 0.169 0.000 1.051 171 V CA 1.629 63.986 62.300 0.095 0.000 1.036 171 V CB -0.653 31.170 31.823 0.000 0.000 0.654 171 V HN 0.456 nan 8.190 nan 0.000 0.451 172 Y N 0.359 120.666 120.300 0.013 0.000 2.165 172 Y HA -0.282 4.268 4.550 -0.000 0.000 0.286 172 Y C 2.277 178.178 175.900 0.001 0.000 1.155 172 Y CA 1.461 59.560 58.100 -0.001 0.000 1.164 172 Y CB -0.809 37.649 38.460 -0.005 0.000 0.978 172 Y HN 0.316 nan 8.280 nan 0.000 0.513 173 F N 0.476 120.373 119.950 -0.087 0.000 2.095 173 F HA -0.243 4.284 4.527 -0.000 0.000 0.298 173 F C 2.265 177.952 175.800 -0.189 0.000 1.104 173 F CA 2.519 60.364 58.000 -0.259 0.000 1.232 173 F CB -0.737 38.128 39.000 -0.225 0.000 0.987 173 F HN -0.033 nan 8.300 nan 0.000 0.475 174 T N 1.573 116.219 114.554 0.154 0.000 2.684 174 T HA -0.209 4.141 4.350 -0.000 0.000 0.267 174 T C 2.069 176.718 174.700 -0.084 0.000 1.036 174 T CA 1.961 64.096 62.100 0.058 0.000 1.148 174 T CB -0.553 68.385 68.868 0.116 0.000 0.863 174 T HN 0.264 nan 8.240 nan 0.000 0.436 175 L N 0.045 121.244 121.223 -0.040 0.000 2.156 175 L HA 0.058 4.398 4.340 -0.000 0.000 0.208 175 L C 2.389 179.195 176.870 -0.106 0.000 1.095 175 L CA 0.718 55.537 54.840 -0.034 0.000 0.770 175 L CB -0.512 41.578 42.059 0.051 0.000 0.914 175 L HN 0.231 nan 8.230 nan 0.000 0.439 176 L N -0.734 120.350 121.223 -0.231 0.000 2.056 176 L HA -0.211 4.129 4.340 -0.000 0.000 0.207 176 L C 2.668 179.359 176.870 -0.298 0.000 1.078 176 L CA 1.011 55.670 54.840 -0.303 0.000 0.749 176 L CB -0.371 41.377 42.059 -0.518 0.000 0.901 176 L HN 0.227 nan 8.230 nan 0.000 0.433 177 Q N 0.030 119.548 119.800 -0.469 0.000 2.119 177 Q HA -0.127 4.213 4.340 -0.000 0.000 0.201 177 Q C 2.220 178.038 176.000 -0.304 0.000 0.972 177 Q CA 1.794 57.338 55.803 -0.432 0.000 0.847 177 Q CB -0.249 28.114 28.738 -0.624 0.000 0.903 177 Q HN 0.444 nan 8.270 nan 0.000 0.433 178 A N -0.680 121.999 122.820 -0.235 0.000 1.972 178 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 178 A C 2.230 179.845 177.584 0.052 0.000 1.169 178 A CA 1.905 53.879 52.037 -0.105 0.000 0.635 178 A CB -0.906 18.060 19.000 -0.057 0.000 0.810 178 A HN 0.424 nan 8.150 nan 0.000 0.446 179 S N -0.893 114.824 115.700 0.027 0.000 2.395 179 S HA -0.112 4.358 4.470 -0.000 0.000 0.225 179 S C 1.884 176.593 174.600 0.182 0.000 1.027 179 S CA 1.099 59.361 58.200 0.103 0.000 0.965 179 S CB -0.380 62.847 63.200 0.046 0.000 0.812 179 S HN 0.573 nan 8.310 nan 0.000 0.482 180 E N 0.147 120.439 120.200 0.152 0.000 2.070 180 E HA -0.173 4.177 4.350 -0.000 0.000 0.197 180 E C 1.835 178.681 176.600 0.410 0.000 1.004 180 E CA 1.410 57.962 56.400 0.253 0.000 0.805 180 E CB -0.455 29.411 29.700 0.277 0.000 0.744 180 E HN 0.600 nan 8.360 nan 0.000 0.451 181 Y N -0.068 120.390 120.300 0.263 0.000 2.128 181 Y HA -0.259 4.291 4.550 -0.000 0.000 0.284 181 Y C 2.264 178.277 175.900 0.189 0.000 1.154 181 Y CA 1.078 59.383 58.100 0.341 0.000 1.149 181 Y CB -1.137 37.514 38.460 0.319 0.000 0.976 181 Y HN 0.210 nan 8.280 nan 0.000 0.505 182 Y N 0.876 121.313 120.300 0.229 0.000 2.200 182 Y HA -0.178 4.372 4.550 -0.000 0.000 0.290 182 Y C 2.162 178.090 175.900 0.046 0.000 1.137 182 Y CA 1.611 59.770 58.100 0.098 0.000 1.163 182 Y CB 0.056 38.561 38.460 0.075 0.000 0.988 182 Y HN -0.001 nan 8.280 nan 0.000 0.518 183 E N 0.865 121.117 120.200 0.086 0.000 2.274 183 E HA 0.013 4.363 4.350 -0.000 0.000 0.194 183 E C 0.800 177.325 176.600 -0.125 0.000 0.996 183 E CA 0.659 57.036 56.400 -0.038 0.000 0.840 183 E CB -0.531 29.206 29.700 0.061 0.000 0.772 183 E HN 0.403 nan 8.360 nan 0.000 0.491 184 A N 3.154 125.888 122.820 -0.142 0.000 2.511 184 A HA 0.115 4.435 4.320 -0.000 0.000 0.242 184 A C -1.172 176.157 177.584 -0.424 0.000 1.069 184 A CA -0.802 50.998 52.037 -0.394 0.000 0.763 184 A CB 0.157 18.788 19.000 -0.614 0.000 1.001 184 A HN -0.056 nan 8.150 nan 0.000 0.498 185 P HA 0.045 nan 4.420 nan 0.000 0.236 185 P C -0.013 177.234 177.300 -0.089 0.000 1.177 185 P CA 0.642 63.641 63.100 -0.169 0.000 0.773 185 P CB -0.164 31.519 31.700 -0.029 0.000 0.878 186 F N -0.015 119.945 119.950 0.016 0.000 2.440 186 F HA 0.751 5.278 4.527 -0.000 0.000 0.328 186 F C 0.481 176.390 175.800 0.181 0.000 1.070 186 F CA -1.055 56.980 58.000 0.058 0.000 1.011 186 F CB 0.254 39.272 39.000 0.030 0.000 1.226 186 F HN -0.255 nan 8.300 nan 0.000 0.491 187 T N -1.251 113.512 114.554 0.348 0.000 2.858 187 T HA 0.405 4.755 4.350 -0.000 0.000 0.285 187 T C 0.525 175.367 174.700 0.237 0.000 1.052 187 T CA -0.660 61.479 62.100 0.065 0.000 1.009 187 T CB 1.464 70.286 68.868 -0.076 0.000 1.241 187 T HN 0.916 nan 8.240 nan 0.000 0.542 188 I N 1.088 121.588 120.570 -0.117 0.000 2.614 188 I HA -0.096 4.074 4.170 -0.000 0.000 0.258 188 I C 2.121 178.320 176.117 0.137 0.000 1.189 188 I CA 1.566 62.947 61.300 0.134 0.000 1.462 188 I CB -0.039 37.936 38.000 -0.042 0.000 1.092 188 I HN 0.825 nan 8.210 nan 0.000 0.442 189 S N -1.276 114.462 115.700 0.063 0.000 2.593 189 S HA 0.054 4.524 4.470 -0.000 0.000 0.217 189 S C 0.506 175.153 174.600 0.079 0.000 0.966 189 S CA -0.289 57.943 58.200 0.053 0.000 0.914 189 S CB -0.357 62.846 63.200 0.005 0.000 0.776 189 S HN 0.280 nan 8.310 nan 0.000 0.523 190 D N 3.166 123.649 120.400 0.138 0.000 2.688 190 D HA 0.447 5.087 4.640 -0.000 0.000 0.228 190 D C 1.305 177.674 176.300 0.116 0.000 1.116 190 D CA 0.809 54.883 54.000 0.122 0.000 1.023 190 D CB -0.143 40.755 40.800 0.163 0.000 1.100 190 D HN 0.540 nan 8.370 nan 0.000 0.487 191 G N -0.025 108.830 108.800 0.091 0.000 2.641 191 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.254 191 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.254 191 G C 0.996 175.988 174.900 0.153 0.000 1.315 191 G CA -0.163 44.995 45.100 0.096 0.000 0.907 191 G HN 0.371 nan 8.290 nan 0.000 0.572 192 V N 0.091 120.114 119.914 0.181 0.000 3.041 192 V HA 0.067 4.187 4.120 -0.000 0.000 0.260 192 V C 2.110 178.405 176.094 0.335 0.000 1.105 192 V CA 2.582 65.029 62.300 0.245 0.000 1.125 192 V CB -0.819 31.158 31.823 0.257 0.000 0.730 192 V HN 0.672 nan 8.190 nan 0.000 0.479 193 Y N 1.306 121.691 120.300 0.141 0.000 2.089 193 Y HA -0.083 4.467 4.550 -0.000 0.000 0.282 193 Y C 2.338 178.275 175.900 0.062 0.000 1.139 193 Y CA 2.249 60.368 58.100 0.032 0.000 1.123 193 Y CB -0.790 37.399 38.460 -0.452 0.000 0.980 193 Y HN 0.250 nan 8.280 nan 0.000 0.493 194 G N -0.983 107.975 108.800 0.263 0.000 2.442 194 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.219 194 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.219 194 G C 1.785 176.918 174.900 0.388 0.000 1.141 194 G CA 1.141 46.481 45.100 0.400 0.000 0.763 194 G HN 0.457 nan 8.290 nan 0.000 0.554 195 S N 0.473 116.335 115.700 0.271 0.000 2.343 195 S HA -0.174 4.296 4.470 -0.000 0.000 0.219 195 S C 2.798 177.529 174.600 0.217 0.000 1.033 195 S CA 2.260 60.603 58.200 0.239 0.000 1.014 195 S CB -0.816 62.499 63.200 0.192 0.000 0.915 195 S HN 0.732 nan 8.310 nan 0.000 0.435 196 T N 0.445 115.111 114.554 0.186 0.000 2.720 196 T HA -0.146 4.204 4.350 -0.000 0.000 0.268 196 T C 1.599 176.290 174.700 -0.014 0.000 1.037 196 T CA 1.375 63.556 62.100 0.136 0.000 1.144 196 T CB -0.854 68.163 68.868 0.249 0.000 0.864 196 T HN 0.275 nan 8.240 nan 0.000 0.444 197 F N 1.450 121.231 119.950 -0.283 0.000 2.046 197 F HA 0.026 4.553 4.527 -0.000 0.000 0.297 197 F C 1.941 177.543 175.800 -0.331 0.000 1.123 197 F CA 1.329 59.033 58.000 -0.494 0.000 1.199 197 F CB -0.518 38.014 39.000 -0.780 0.000 0.972 197 F HN 0.147 nan 8.300 nan 0.000 0.474 198 F N -0.846 119.225 119.950 0.202 0.000 2.206 198 F HA -0.124 4.403 4.527 -0.000 0.000 0.298 198 F C 2.221 178.032 175.800 0.018 0.000 1.090 198 F CA 0.973 59.016 58.000 0.072 0.000 1.323 198 F CB -0.692 38.332 39.000 0.041 0.000 1.028 198 F HN -0.207 nan 8.300 nan 0.000 0.492 199 V N -0.038 119.984 119.914 0.179 0.000 2.270 199 V HA -0.281 3.839 4.120 -0.000 0.000 0.245 199 V C 2.562 178.620 176.094 -0.059 0.000 1.043 199 V CA 1.802 64.144 62.300 0.070 0.000 1.014 199 V CB -1.257 30.648 31.823 0.136 0.000 0.645 199 V HN 0.334 nan 8.190 nan 0.000 0.447 200 A N 0.913 123.654 122.820 -0.133 0.000 1.865 200 A HA -0.278 4.042 4.320 -0.000 0.000 0.217 200 A C 2.512 180.137 177.584 0.069 0.000 1.191 200 A CA 3.005 54.947 52.037 -0.158 0.000 0.623 200 A CB -1.239 17.587 19.000 -0.291 0.000 0.826 200 A HN 0.644 nan 8.150 nan 0.000 0.444 201 T N -2.926 111.614 114.554 -0.024 0.000 2.915 201 T HA 0.082 4.432 4.350 -0.000 0.000 0.269 201 T C 1.802 176.751 174.700 0.415 0.000 1.071 201 T CA 1.596 63.814 62.100 0.198 0.000 1.132 201 T CB -0.650 68.228 68.868 0.017 0.000 0.878 201 T HN 0.431 nan 8.240 nan 0.000 0.479 202 G N -0.053 108.958 108.800 0.352 0.000 2.403 202 G HA2 0.034 3.994 3.960 -0.000 0.000 0.216 202 G HA3 0.034 3.994 3.960 -0.000 0.000 0.216 202 G C 1.156 176.192 174.900 0.228 0.000 1.154 202 G CA 0.130 45.437 45.100 0.344 0.000 0.784 202 G HN 0.474 nan 8.290 nan 0.000 0.538 203 F N 0.314 120.407 119.950 0.238 0.000 2.259 203 F HA 0.071 4.598 4.527 -0.000 0.000 0.298 203 F C 2.423 178.604 175.800 0.635 0.000 1.088 203 F CA 0.998 59.195 58.000 0.328 0.000 1.358 203 F CB -0.247 38.732 39.000 -0.036 0.000 1.040 203 F HN 0.251 nan 8.300 nan 0.000 0.505 204 H N -0.225 119.264 119.070 0.699 0.000 2.357 204 H HA -0.081 4.475 4.556 -0.000 0.000 0.301 204 H C 2.348 177.921 175.328 0.408 0.000 1.082 204 H CA 1.565 57.914 56.048 0.503 0.000 1.342 204 H CB -0.547 29.378 29.762 0.273 0.000 1.389 204 H HN 0.311 nan 8.280 nan 0.000 0.511 205 G N 1.697 110.689 108.800 0.321 0.000 2.446 205 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 205 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 205 G C 1.863 176.871 174.900 0.180 0.000 1.168 205 G CA 0.903 46.143 45.100 0.233 0.000 0.771 205 G HN 0.433 nan 8.290 nan 0.000 0.551 206 L N 0.264 121.629 121.223 0.237 0.000 2.013 206 L HA -0.111 4.229 4.340 -0.000 0.000 0.212 206 L C 2.603 179.609 176.870 0.226 0.000 1.073 206 L CA 2.362 57.331 54.840 0.216 0.000 0.753 206 L CB -0.890 41.312 42.059 0.239 0.000 0.890 206 L HN 0.353 nan 8.230 nan 0.000 0.432 207 H N -1.802 117.435 119.070 0.278 0.000 2.421 207 H HA -0.078 4.478 4.556 -0.000 0.000 0.298 207 H C 2.174 177.616 175.328 0.189 0.000 1.087 207 H CA 1.555 57.795 56.048 0.320 0.000 1.330 207 H CB -0.198 29.750 29.762 0.310 0.000 1.388 207 H HN 0.231 nan 8.280 nan 0.000 0.526 208 V N 0.242 120.189 119.914 0.056 0.000 2.358 208 V HA -0.199 3.921 4.120 -0.000 0.000 0.246 208 V C 2.238 178.489 176.094 0.262 0.000 1.047 208 V CA 1.601 63.920 62.300 0.032 0.000 1.035 208 V CB -0.377 31.348 31.823 -0.164 0.000 0.658 208 V HN 0.388 nan 8.190 nan 0.000 0.452 209 I N -0.413 120.279 120.570 0.203 0.000 2.252 209 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 209 I C 2.236 178.474 176.117 0.202 0.000 1.102 209 I CA 1.708 63.118 61.300 0.184 0.000 1.385 209 I CB -0.247 37.834 38.000 0.135 0.000 1.064 209 I HN 0.226 nan 8.210 nan 0.000 0.414 210 I N 0.487 121.195 120.570 0.230 0.000 2.252 210 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 210 I C 2.634 178.926 176.117 0.292 0.000 1.102 210 I CA 1.619 63.042 61.300 0.205 0.000 1.385 210 I CB -0.807 37.311 38.000 0.197 0.000 1.064 210 I HN 0.252 nan 8.210 nan 0.000 0.414 211 G N -0.315 108.806 108.800 0.536 0.000 2.422 211 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.218 211 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.218 211 G C 1.764 176.875 174.900 0.352 0.000 1.146 211 G CA 0.891 46.411 45.100 0.700 0.000 0.769 211 G HN 0.343 nan 8.290 nan 0.000 0.547 212 S N 0.285 116.145 115.700 0.266 0.000 2.387 212 S HA -0.077 4.393 4.470 -0.000 0.000 0.226 212 S C 2.574 177.182 174.600 0.012 0.000 1.026 212 S CA 1.547 59.741 58.200 -0.010 0.000 0.972 212 S CB -0.353 62.882 63.200 0.059 0.000 0.814 212 S HN 0.439 nan 8.310 nan 0.000 0.477 213 T N 2.164 116.775 114.554 0.094 0.000 2.720 213 T HA -0.070 4.280 4.350 -0.000 0.000 0.268 213 T C 1.425 176.204 174.700 0.133 0.000 1.037 213 T CA 0.998 63.155 62.100 0.095 0.000 1.144 213 T CB -0.386 68.531 68.868 0.082 0.000 0.864 213 T HN 0.326 nan 8.240 nan 0.000 0.444 214 F N 1.576 121.470 119.950 -0.094 0.000 2.171 214 F HA 0.086 4.613 4.527 -0.000 0.000 0.300 214 F C 1.890 177.604 175.800 -0.144 0.000 1.090 214 F CA 0.537 58.430 58.000 -0.178 0.000 1.293 214 F CB -0.809 38.045 39.000 -0.244 0.000 1.013 214 F HN 0.112 nan 8.300 nan 0.000 0.486 215 L N -0.841 120.361 121.223 -0.035 0.000 2.131 215 L HA -0.164 4.176 4.340 -0.000 0.000 0.206 215 L C 2.460 179.320 176.870 -0.016 0.000 1.087 215 L CA 0.791 55.515 54.840 -0.194 0.000 0.767 215 L CB -0.485 41.317 42.059 -0.429 0.000 0.917 215 L HN 0.021 nan 8.230 nan 0.000 0.441 216 I N -0.941 119.643 120.570 0.024 0.000 2.226 216 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 216 I C 2.430 178.734 176.117 0.312 0.000 1.100 216 I CA 1.021 62.393 61.300 0.121 0.000 1.374 216 I CB -0.220 37.857 38.000 0.127 0.000 1.057 216 I HN -0.011 nan 8.210 nan 0.000 0.413 217 V N 0.313 120.394 119.914 0.277 0.000 2.255 217 V HA -0.368 3.752 4.120 -0.000 0.000 0.247 217 V C 2.607 178.857 176.094 0.260 0.000 1.051 217 V CA 2.144 64.613 62.300 0.282 0.000 1.018 217 V CB -0.708 31.234 31.823 0.198 0.000 0.641 217 V HN 0.583 nan 8.190 nan 0.000 0.445 218 C N -0.588 118.865 119.300 0.254 0.000 2.403 218 C HA -0.224 4.236 4.460 -0.000 0.000 0.277 218 C C 2.519 177.655 174.990 0.244 0.000 1.248 218 C CA 1.302 60.518 59.018 0.330 0.000 1.762 218 C CB -1.428 26.486 27.740 0.289 0.000 2.014 218 C HN 0.654 nan 8.230 nan 0.000 0.486 219 F N 0.834 120.781 119.950 -0.005 0.000 2.075 219 F HA -0.115 4.412 4.527 -0.000 0.000 0.297 219 F C 2.002 177.629 175.800 -0.287 0.000 1.113 219 F CA 1.767 59.656 58.000 -0.185 0.000 1.218 219 F CB -0.508 38.303 39.000 -0.314 0.000 0.984 219 F HN 0.164 nan 8.300 nan 0.000 0.472 220 F N 0.514 120.517 119.950 0.088 0.000 2.234 220 F HA -0.092 4.435 4.527 -0.000 0.000 0.299 220 F C 2.461 178.074 175.800 -0.311 0.000 1.087 220 F CA 1.353 59.306 58.000 -0.079 0.000 1.340 220 F CB -0.719 38.299 39.000 0.031 0.000 1.031 220 F HN -0.159 nan 8.300 nan 0.000 0.500 221 R N -0.226 120.128 120.500 -0.242 0.000 2.075 221 R HA -0.194 4.146 4.340 -0.000 0.000 0.232 221 R C 2.143 177.974 176.300 -0.781 0.000 1.126 221 R CA 1.417 57.074 56.100 -0.739 0.000 0.963 221 R CB -0.549 29.333 30.300 -0.698 0.000 0.858 221 R HN 0.228 nan 8.270 nan 0.000 0.435 222 Q N 1.425 120.912 119.800 -0.521 0.000 2.050 222 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 222 Q C 1.965 177.619 176.000 -0.576 0.000 0.980 222 Q CA 1.531 57.087 55.803 -0.411 0.000 0.840 222 Q CB -0.366 28.208 28.738 -0.274 0.000 0.898 222 Q HN 0.329 nan 8.270 nan 0.000 0.424 223 L N -0.018 120.832 121.223 -0.621 0.000 2.129 223 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 223 L C 1.651 178.279 176.870 -0.403 0.000 1.087 223 L CA 1.619 56.120 54.840 -0.566 0.000 0.757 223 L CB -0.219 41.592 42.059 -0.412 0.000 0.896 223 L HN 0.190 nan 8.230 nan 0.000 0.434 224 K N -0.758 119.478 120.400 -0.272 0.000 2.437 224 K HA 0.091 4.410 4.320 -0.000 0.000 0.198 224 K C -0.291 176.474 176.600 0.274 0.000 1.024 224 K CA -0.132 56.173 56.287 0.030 0.000 1.148 224 K CB 0.182 32.644 32.500 -0.064 0.000 0.860 224 K HN 0.016 nan 8.250 nan 0.000 0.515 225 F N -0.658 119.231 119.950 -0.101 0.000 3.018 225 F HA -0.314 4.213 4.527 -0.000 0.000 0.287 225 F C 0.985 176.820 175.800 0.059 0.000 0.813 225 F CA 0.490 58.479 58.000 -0.018 0.000 1.209 225 F CB -2.754 36.255 39.000 0.015 0.000 1.321 225 F HN 0.440 nan 8.300 nan 0.000 0.477 226 H N -1.716 117.275 119.070 -0.132 0.000 2.389 226 H HA -0.047 4.509 4.556 -0.000 0.000 0.299 226 H C 0.845 176.108 175.328 -0.107 0.000 1.081 226 H CA 0.640 56.557 56.048 -0.219 0.000 1.345 226 H CB 0.086 29.530 29.762 -0.530 0.000 1.393 226 H HN 0.059 nan 8.280 nan 0.000 0.520 227 F N 1.911 121.954 119.950 0.154 0.000 2.412 227 F HA 0.098 4.625 4.527 -0.000 0.000 0.348 227 F C 1.214 177.086 175.800 0.120 0.000 1.102 227 F CA -0.820 57.250 58.000 0.117 0.000 1.196 227 F CB 0.713 39.731 39.000 0.030 0.000 1.144 227 F HN -0.041 nan 8.300 nan 0.000 0.541 228 T N -1.847 112.926 114.554 0.365 0.000 2.897 228 T HA 0.300 4.650 4.350 -0.000 0.000 0.278 228 T C 1.083 175.952 174.700 0.282 0.000 0.981 228 T CA -0.155 62.101 62.100 0.260 0.000 0.973 228 T CB 1.174 70.169 68.868 0.212 0.000 1.092 228 T HN 0.512 nan 8.240 nan 0.000 0.543 229 S N -0.092 115.721 115.700 0.189 0.000 2.515 229 S HA -0.018 4.452 4.470 -0.000 0.000 0.231 229 S C 1.365 176.116 174.600 0.252 0.000 0.987 229 S CA 0.314 58.606 58.200 0.153 0.000 0.936 229 S CB -0.478 62.771 63.200 0.080 0.000 0.766 229 S HN 0.748 nan 8.310 nan 0.000 0.528 230 N N 0.297 119.132 118.700 0.225 0.000 2.210 230 N HA 0.092 4.832 4.740 -0.000 0.000 0.203 230 N C -0.789 174.679 175.510 -0.070 0.000 1.175 230 N CA 0.145 53.262 53.050 0.112 0.000 0.894 230 N CB 0.597 39.130 38.487 0.078 0.000 1.041 230 N HN 0.591 nan 8.380 nan 0.000 0.506 231 H N 0.437 119.480 119.070 -0.046 0.000 2.991 231 H HA 0.202 4.758 4.556 -0.000 0.000 0.304 231 H C -0.746 174.610 175.328 0.046 0.000 1.040 231 H CA -0.418 55.589 56.048 -0.068 0.000 1.410 231 H CB 0.146 29.942 29.762 0.058 0.000 1.529 231 H HN 0.175 nan 8.280 nan 0.000 0.509 232 H N 4.168 123.449 119.070 0.351 0.000 3.225 232 H HA -0.043 4.513 4.556 -0.000 0.000 0.205 232 H C -0.552 174.773 175.328 -0.004 0.000 1.314 232 H CA -0.421 55.681 56.048 0.089 0.000 1.336 232 H CB -1.183 28.354 29.762 -0.375 0.000 2.276 232 H HN 0.550 nan 8.280 nan 0.000 0.535 233 F N 2.539 122.571 119.950 0.136 0.000 2.186 233 F HA 0.046 4.573 4.527 -0.000 0.000 0.299 233 F C 2.311 178.081 175.800 -0.049 0.000 1.090 233 F CA 1.828 59.814 58.000 -0.024 0.000 1.307 233 F CB 0.034 39.059 39.000 0.042 0.000 1.019 233 F HN 0.419 nan 8.300 nan 0.000 0.489 234 G N -0.108 108.673 108.800 -0.033 0.000 2.442 234 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.219 234 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.219 234 G C 1.587 176.265 174.900 -0.369 0.000 1.141 234 G CA 0.944 46.013 45.100 -0.052 0.000 0.763 234 G HN 0.487 nan 8.290 nan 0.000 0.554 235 F N 1.479 121.103 119.950 -0.544 0.000 2.146 235 F HA 0.019 4.546 4.527 -0.000 0.000 0.298 235 F C 2.692 178.019 175.800 -0.788 0.000 1.096 235 F CA 1.897 59.467 58.000 -0.717 0.000 1.275 235 F CB -0.051 38.379 39.000 -0.951 0.000 1.008 235 F HN 0.235 nan 8.300 nan 0.000 0.480 236 E N 0.387 120.152 120.200 -0.725 0.000 2.077 236 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 236 E C 2.390 178.048 176.600 -1.571 0.000 0.989 236 E CA 0.989 56.749 56.400 -1.067 0.000 0.800 236 E CB -0.471 28.675 29.700 -0.923 0.000 0.746 236 E HN 0.519 nan 8.360 nan 0.000 0.452 237 A N 1.680 123.524 122.820 -1.627 0.000 1.908 237 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 237 A C 2.416 179.535 177.584 -0.774 0.000 1.181 237 A CA 1.784 53.150 52.037 -1.118 0.000 0.627 237 A CB -0.587 17.939 19.000 -0.789 0.000 0.818 237 A HN 0.294 nan 8.150 nan 0.000 0.445 238 A N -0.443 121.573 122.820 -1.341 0.000 1.969 238 A HA 0.235 4.555 4.320 -0.000 0.000 0.218 238 A C 2.435 179.581 177.584 -0.730 0.000 1.169 238 A CA 1.865 53.020 52.037 -1.470 0.000 0.635 238 A CB -0.792 17.105 19.000 -1.839 0.000 0.810 238 A HN 0.968 nan 8.150 nan 0.000 0.445 239 A N -1.045 121.260 122.820 -0.859 0.000 1.872 239 A HA -0.048 4.272 4.320 -0.000 0.000 0.214 239 A C 1.926 179.457 177.584 -0.089 0.000 1.187 239 A CA 1.306 53.001 52.037 -0.570 0.000 0.614 239 A CB -0.804 17.782 19.000 -0.689 0.000 0.826 239 A HN 0.675 nan 8.150 nan 0.000 0.442 240 W N -1.009 120.215 121.300 -0.126 0.000 2.318 240 W HA -0.203 4.457 4.660 -0.000 0.000 0.313 240 W C 2.205 178.848 176.519 0.207 0.000 1.221 240 W CA 0.999 58.403 57.345 0.098 0.000 1.266 240 W CB -1.639 27.881 29.460 0.099 0.000 1.150 240 W HN 0.555 nan 8.180 nan 0.000 0.496 241 Y N -1.140 119.361 120.300 0.335 0.000 2.224 241 Y HA -0.245 4.305 4.550 -0.000 0.000 0.289 241 Y C 2.579 178.721 175.900 0.404 0.000 1.146 241 Y CA 2.039 60.377 58.100 0.397 0.000 1.182 241 Y CB -0.805 37.882 38.460 0.378 0.000 0.983 241 Y HN -0.022 nan 8.280 nan 0.000 0.524 242 W N 0.052 121.424 121.300 0.119 0.000 2.381 242 W HA -0.239 4.421 4.660 -0.000 0.000 0.301 242 W C 2.002 178.494 176.519 -0.045 0.000 1.205 242 W CA 1.991 59.312 57.345 -0.041 0.000 1.285 242 W CB -0.385 28.936 29.460 -0.232 0.000 1.133 242 W HN 0.229 nan 8.180 nan 0.000 0.521 243 H N -0.477 118.671 119.070 0.129 0.000 2.353 243 H HA -0.197 4.359 4.556 -0.000 0.000 0.300 243 H C 1.947 177.256 175.328 -0.032 0.000 1.090 243 H CA 1.678 57.745 56.048 0.031 0.000 1.327 243 H CB -1.327 28.517 29.762 0.136 0.000 1.383 243 H HN 0.282 nan 8.280 nan 0.000 0.508 244 F N 1.349 121.303 119.950 0.006 0.000 2.065 244 F HA -0.238 4.289 4.527 -0.000 0.000 0.298 244 F C 2.265 177.922 175.800 -0.238 0.000 1.112 244 F CA 1.298 59.222 58.000 -0.126 0.000 1.212 244 F CB -0.647 38.259 39.000 -0.156 0.000 0.975 244 F HN -0.121 nan 8.300 nan 0.000 0.476 245 V N 0.652 120.185 119.914 -0.635 0.000 2.515 245 V HA -0.264 3.856 4.120 -0.000 0.000 0.250 245 V C 2.120 177.914 176.094 -0.501 0.000 1.058 245 V CA 2.168 64.005 62.300 -0.772 0.000 1.064 245 V CB -0.771 30.622 31.823 -0.716 0.000 0.675 245 V HN 0.449 nan 8.190 nan 0.000 0.461 246 D N 0.145 120.252 120.400 -0.489 0.000 2.097 246 D HA -0.126 4.514 4.640 -0.000 0.000 0.197 246 D C 2.063 178.290 176.300 -0.122 0.000 0.984 246 D CA 1.391 55.214 54.000 -0.295 0.000 0.826 246 D CB -0.083 40.584 40.800 -0.222 0.000 0.973 246 D HN 0.241 nan 8.370 nan 0.000 0.460 247 V N 0.172 120.011 119.914 -0.125 0.000 2.407 247 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 247 V C 2.725 178.810 176.094 -0.016 0.000 1.055 247 V CA 1.193 63.480 62.300 -0.023 0.000 1.049 247 V CB -0.355 31.478 31.823 0.017 0.000 0.662 247 V HN 0.114 nan 8.190 nan 0.000 0.455 248 V N -0.607 119.134 119.914 -0.290 0.000 2.343 248 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 248 V C 2.115 178.095 176.094 -0.191 0.000 1.051 248 V CA 2.276 64.366 62.300 -0.350 0.000 1.036 248 V CB -0.740 30.598 31.823 -0.808 0.000 0.654 248 V HN 0.796 nan 8.190 nan 0.000 0.451 249 W N 0.558 121.590 121.300 -0.446 0.000 2.335 249 W HA -0.214 4.446 4.660 -0.000 0.000 0.311 249 W C 2.091 178.530 176.519 -0.133 0.000 1.213 249 W CA 1.775 58.814 57.345 -0.510 0.000 1.274 249 W CB -0.257 28.913 29.460 -0.484 0.000 1.148 249 W HN 0.244 nan 8.180 nan 0.000 0.498 250 L N -0.451 120.676 121.223 -0.159 0.000 2.046 250 L HA -0.250 4.090 4.340 -0.000 0.000 0.208 250 L C 2.537 179.285 176.870 -0.203 0.000 1.077 250 L CA 1.504 56.231 54.840 -0.187 0.000 0.747 250 L CB -1.208 40.791 42.059 -0.100 0.000 0.896 250 L HN -0.146 nan 8.230 nan 0.000 0.432 251 F N -0.152 119.696 119.950 -0.170 0.000 2.171 251 F HA -0.205 4.322 4.527 -0.000 0.000 0.300 251 F C 2.287 178.143 175.800 0.094 0.000 1.090 251 F CA 1.254 59.190 58.000 -0.106 0.000 1.293 251 F CB -0.444 38.337 39.000 -0.364 0.000 1.013 251 F HN -0.069 nan 8.300 nan 0.000 0.486 252 L N -1.595 119.726 121.223 0.165 0.000 1.994 252 L HA -0.271 4.069 4.340 -0.000 0.000 0.208 252 L C 2.383 179.129 176.870 -0.206 0.000 1.071 252 L CA 1.483 56.271 54.840 -0.087 0.000 0.745 252 L CB -0.872 40.965 42.059 -0.369 0.000 0.892 252 L HN 0.121 nan 8.230 nan 0.000 0.431 253 Y N 0.241 120.133 120.300 -0.679 0.000 2.097 253 Y HA -0.282 4.268 4.550 -0.000 0.000 0.282 253 Y C 2.421 178.342 175.900 0.035 0.000 1.152 253 Y CA 1.837 59.655 58.100 -0.471 0.000 1.136 253 Y CB -0.486 37.549 38.460 -0.708 0.000 0.975 253 Y HN -0.154 nan 8.280 nan 0.000 0.498 254 V N -0.848 119.081 119.914 0.026 0.000 2.343 254 V HA -0.310 3.810 4.120 -0.000 0.000 0.247 254 V C 2.426 178.589 176.094 0.115 0.000 1.051 254 V CA 2.108 64.468 62.300 0.100 0.000 1.036 254 V CB -0.880 30.952 31.823 0.015 0.000 0.654 254 V HN 0.398 nan 8.190 nan 0.000 0.451 255 S N -0.320 115.449 115.700 0.114 0.000 2.335 255 S HA -0.007 4.463 4.470 -0.000 0.000 0.216 255 S C 1.833 176.405 174.600 -0.046 0.000 1.032 255 S CA 1.674 59.957 58.200 0.139 0.000 1.000 255 S CB -0.186 63.131 63.200 0.196 0.000 0.928 255 S HN 0.456 nan 8.310 nan 0.000 0.434 256 I N -0.822 119.514 120.570 -0.390 0.000 2.429 256 I HA -0.026 4.144 4.170 -0.000 0.000 0.247 256 I C 1.864 177.905 176.117 -0.128 0.000 1.099 256 I CA 1.002 61.924 61.300 -0.630 0.000 1.422 256 I CB -0.191 37.270 38.000 -0.899 0.000 1.112 256 I HN 0.257 nan 8.210 nan 0.000 0.430 257 Y N -0.872 119.381 120.300 -0.078 0.000 2.314 257 Y HA -0.175 4.375 4.550 -0.000 0.000 0.294 257 Y C 2.152 178.097 175.900 0.076 0.000 1.119 257 Y CA 1.197 59.315 58.100 0.031 0.000 1.179 257 Y CB -0.102 38.322 38.460 -0.061 0.000 1.025 257 Y HN 0.255 nan 8.280 nan 0.000 0.541 258 W N -0.990 120.259 121.300 -0.085 0.000 2.984 258 W HA -0.048 4.612 4.660 -0.000 0.000 0.288 258 W C 2.054 178.622 176.519 0.082 0.000 1.016 258 W CA -0.030 57.257 57.345 -0.096 0.000 1.835 258 W CB -1.524 27.749 29.460 -0.311 0.000 1.201 258 W HN 0.188 nan 8.180 nan 0.000 0.529 259 W N 1.707 122.984 121.300 -0.037 0.000 2.308 259 W HA -0.131 4.529 4.660 -0.000 0.000 0.301 259 W C 2.099 178.714 176.519 0.161 0.000 1.220 259 W CA 3.213 60.528 57.345 -0.051 0.000 1.240 259 W CB -0.689 28.738 29.460 -0.054 0.000 1.142 259 W HN 0.054 nan 8.180 nan 0.000 0.521 260 G N -0.270 108.755 108.800 0.375 0.000 3.088 260 G HA2 0.116 4.076 3.960 -0.000 0.000 0.212 260 G HA3 0.116 4.076 3.960 -0.000 0.000 0.212 260 G C 0.397 175.532 174.900 0.391 0.000 1.173 260 G CA 0.337 45.697 45.100 0.432 0.000 0.779 260 G HN 0.236 nan 8.290 nan 0.000 0.540 261 S N 0.000 115.823 115.700 0.204 0.000 2.498 261 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 261 S CA 0.000 58.279 58.200 0.131 0.000 1.107 261 S CB 0.000 63.299 63.200 0.165 0.000 0.593 261 S HN 0.000 nan 8.310 nan 0.000 0.517