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 2vu8_1_E DATA FIRST_RESID 16 DATA SEQUENCE IVGGTSASAG DFPFIVSISR XNGGPWcGGS LLNANTVLTA AHcAQSGFQR DATA SEQUENCE AXXGSLSRTS GXXXGITSSL SSVRVHPSYS GXXNNNDLAI LKLSTSIPSG DATA SEQUENCE GNIGYARLAA SGSDPVAGSS ATVAGWGATS EGGSSTPVNL LKVTVPIVSR DATA SEQUENCE ATcRAQYTSA ITNQMFcAVS SGKDScQGDS GGPIVSSNTX XXXLIGAVSW DATA SEQUENCE GNXGcRPNYS GVYASVGALR SFIDTYA 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.112 176.117 -0.008 0.000 1.063 16 I CA 0.000 61.287 61.300 -0.022 0.000 1.566 16 I CB 0.000 37.967 38.000 -0.056 0.000 1.214 17 V N 3.505 123.419 119.914 0.001 0.000 2.513 17 V HA 0.754 4.874 4.120 0.000 0.000 0.299 17 V C 1.079 177.178 176.094 0.009 0.000 1.035 17 V CA 0.295 62.599 62.300 0.007 0.000 0.889 17 V CB 1.454 33.284 31.823 0.011 0.000 0.988 17 V HN 1.140 nan 8.190 nan 0.000 0.440 18 G N 3.105 111.911 108.800 0.008 0.000 2.168 18 G HA2 -0.165 3.796 3.960 0.000 0.000 0.263 18 G HA3 -0.165 3.796 3.960 0.000 0.000 0.263 18 G C 0.512 175.417 174.900 0.008 0.000 0.977 18 G CA 0.383 45.489 45.100 0.010 0.000 0.659 18 G HN 1.352 nan 8.290 nan 0.000 0.533 19 G N -1.851 106.951 108.800 0.003 0.000 2.606 19 G HA2 0.772 4.733 3.960 0.000 0.000 0.262 19 G HA3 0.772 4.733 3.960 0.000 0.000 0.262 19 G C -0.164 174.734 174.900 -0.003 0.000 1.394 19 G CA 0.600 45.700 45.100 -0.000 0.000 1.044 19 G HN 1.006 nan 8.290 nan 0.000 0.553 20 T N -1.655 112.897 114.554 -0.005 0.000 2.864 20 T HA 0.506 4.856 4.350 0.000 0.000 0.299 20 T C -0.076 174.617 174.700 -0.013 0.000 1.166 20 T CA -0.350 61.747 62.100 -0.005 0.000 1.007 20 T CB 1.198 70.067 68.868 0.001 0.000 1.219 20 T HN 0.471 nan 8.240 nan 0.000 0.506 21 S N 2.006 117.699 115.700 -0.011 0.000 2.575 21 S HA 0.413 4.884 4.470 0.000 0.000 0.295 21 S C 0.497 175.094 174.600 -0.005 0.000 1.267 21 S CA -0.062 58.129 58.200 -0.015 0.000 1.074 21 S CB -0.105 63.094 63.200 -0.002 0.000 0.829 21 S HN 0.890 nan 8.310 nan 0.000 0.497 22 A N 4.138 126.952 122.820 -0.009 0.000 2.332 22 A HA 0.565 4.885 4.320 0.000 0.000 0.258 22 A C 0.495 178.091 177.584 0.021 0.000 1.087 22 A CA -0.495 51.566 52.037 0.040 0.000 0.802 22 A CB 0.369 19.424 19.000 0.091 0.000 1.042 22 A HN 0.696 nan 8.150 nan 0.000 0.489 23 S N 0.039 115.744 115.700 0.007 0.000 2.608 23 S HA 0.589 5.059 4.470 0.000 0.000 0.291 23 S C 0.396 174.988 174.600 -0.012 0.000 1.146 23 S CA -0.072 58.120 58.200 -0.012 0.000 1.043 23 S CB 1.507 64.685 63.200 -0.037 0.000 1.037 23 S HN 1.299 nan 8.310 nan 0.000 0.520 24 A N 1.008 123.825 122.820 -0.004 0.000 2.545 24 A HA 0.473 4.793 4.320 0.000 0.000 0.253 24 A C 1.463 179.028 177.584 -0.031 0.000 1.074 24 A CA 0.468 52.505 52.037 -0.001 0.000 0.760 24 A CB -1.326 17.677 19.000 0.005 0.000 1.005 24 A HN 1.800 nan 8.150 nan 0.000 0.506 25 G N 2.467 111.244 108.800 -0.040 0.000 2.194 25 G HA2 -0.249 3.711 3.960 0.000 0.000 0.236 25 G HA3 -0.249 3.711 3.960 0.000 0.000 0.236 25 G C 0.544 175.348 174.900 -0.161 0.000 0.987 25 G CA 0.803 45.857 45.100 -0.076 0.000 0.635 25 G HN 0.695 nan 8.290 nan 0.000 0.520 26 D N -0.463 119.797 120.400 -0.232 0.000 2.178 26 D HA 0.162 4.802 4.640 0.000 0.000 0.202 26 D C 0.665 176.412 176.300 -0.922 0.000 0.974 26 D CA 1.162 54.832 54.000 -0.551 0.000 0.841 26 D CB -0.082 40.333 40.800 -0.643 0.000 0.953 26 D HN 0.437 nan 8.370 nan 0.000 0.478 27 F N -1.420 118.367 119.950 -0.271 0.000 2.769 27 F HA 0.311 4.838 4.527 0.000 0.000 0.358 27 F C -1.923 173.533 175.800 -0.573 0.000 1.285 27 F CA -1.712 55.932 58.000 -0.593 0.000 1.199 27 F CB 1.804 40.441 39.000 -0.605 0.000 1.558 27 F HN -0.214 nan 8.300 nan 0.000 0.583 28 P HA -0.199 nan 4.420 nan 0.000 0.218 28 P C 1.290 178.585 177.300 -0.008 0.000 1.146 28 P CA 1.513 64.564 63.100 -0.082 0.000 0.813 28 P CB -0.118 31.587 31.700 0.008 0.000 0.778 29 F N -2.838 117.203 119.950 0.152 0.000 2.749 29 F HA 0.298 4.826 4.527 0.000 0.000 0.300 29 F C 0.849 176.758 175.800 0.182 0.000 1.103 29 F CA -1.074 57.026 58.000 0.167 0.000 1.342 29 F CB -1.140 37.965 39.000 0.174 0.000 1.098 29 F HN -0.224 nan 8.300 nan 0.000 0.586 30 I N 3.124 123.678 120.570 -0.027 0.000 2.648 30 I HA 0.268 4.438 4.170 0.000 0.000 0.284 30 I C -0.120 176.143 176.117 0.244 0.000 1.153 30 I CA -0.551 60.829 61.300 0.134 0.000 1.426 30 I CB 0.895 38.865 38.000 -0.051 0.000 1.381 30 I HN 0.054 nan 8.210 nan 0.000 0.571 31 V N 3.966 124.050 119.914 0.283 0.000 2.864 31 V HA 0.713 4.834 4.120 0.000 0.000 0.314 31 V C -0.190 176.056 176.094 0.253 0.000 1.073 31 V CA -0.538 61.904 62.300 0.237 0.000 0.956 31 V CB 1.565 33.487 31.823 0.165 0.000 1.023 31 V HN 0.788 nan 8.190 nan 0.000 0.435 32 S N 3.172 118.857 115.700 -0.023 0.000 2.578 32 S HA 0.824 5.294 4.470 0.000 0.000 0.283 32 S C -0.498 174.062 174.600 -0.067 0.000 1.195 32 S CA -0.690 57.359 58.200 -0.250 0.000 1.050 32 S CB 1.173 63.797 63.200 -0.960 0.000 1.012 32 S HN 0.786 nan 8.310 nan 0.000 0.511 33 I N 2.597 123.185 120.570 0.030 0.000 2.448 33 I HA 0.273 4.443 4.170 0.000 0.000 0.281 33 I C 0.058 176.282 176.117 0.178 0.000 1.027 33 I CA -0.506 60.873 61.300 0.131 0.000 1.111 33 I CB 1.895 40.022 38.000 0.212 0.000 1.236 33 I HN 0.816 nan 8.210 nan 0.000 0.452 34 S N 6.270 122.029 115.700 0.097 0.000 2.632 34 S HA 0.711 5.181 4.470 0.000 0.000 0.271 34 S C -0.281 174.308 174.600 -0.019 0.000 1.260 34 S CA -0.715 57.523 58.200 0.064 0.000 1.010 34 S CB 2.443 65.631 63.200 -0.021 0.000 0.965 34 S HN 0.722 nan 8.310 nan 0.000 0.534 38 G N -0.444 108.277 108.800 -0.131 0.000 2.143 38 G HA2 -0.126 3.834 3.960 0.000 0.000 0.249 38 G HA3 -0.126 3.834 3.960 0.000 0.000 0.249 38 G C 0.290 175.161 174.900 -0.049 0.000 0.981 38 G CA 0.094 45.147 45.100 -0.079 0.000 0.665 38 G HN 0.702 nan 8.290 nan 0.000 0.528 39 G N -0.511 108.266 108.800 -0.038 0.000 2.569 39 G HA2 0.847 4.807 3.960 0.000 0.000 0.300 39 G HA3 0.847 4.807 3.960 0.000 0.000 0.300 39 G C -2.540 172.402 174.900 0.070 0.000 1.269 39 G CA -0.923 44.188 45.100 0.019 0.000 0.959 39 G HN 0.189 nan 8.290 nan 0.000 0.478 40 P HA 0.021 nan 4.420 nan 0.000 0.270 40 P C -0.364 177.121 177.300 0.308 0.000 1.223 40 P CA -0.031 63.148 63.100 0.132 0.000 0.785 40 P CB 1.779 33.533 31.700 0.089 0.000 0.923 41 W N 1.191 122.523 121.300 0.052 0.000 5.420 41 W HA 0.126 4.786 4.660 0.000 0.000 0.158 41 W C -1.228 175.368 176.519 0.127 0.000 1.406 41 W CA 0.309 57.712 57.345 0.096 0.000 1.857 41 W CB 0.154 29.688 29.460 0.124 0.000 0.541 41 W HN 0.255 nan 8.180 nan 0.000 1.113 42 c N 0.405 119.196 118.600 0.318 0.000 3.291 42 c HA 0.812 5.382 4.570 0.000 0.000 0.316 42 c C 0.619 174.845 174.090 0.226 0.000 1.391 42 c CA 0.020 56.470 56.329 0.203 0.000 1.394 42 c CB 0.995 43.650 42.510 0.242 0.000 1.744 42 c HN 0.348 nan 8.230 nan 0.000 0.461 43 G N -0.533 108.394 108.800 0.212 0.000 2.667 43 G HA2 0.835 4.795 3.960 0.000 0.000 0.310 43 G HA3 0.835 4.795 3.960 0.000 0.000 0.310 43 G C -0.438 174.573 174.900 0.185 0.000 1.259 43 G CA 0.133 45.388 45.100 0.258 0.000 1.019 43 G HN 1.316 nan 8.290 nan 0.000 0.496 44 G N -1.695 107.227 108.800 0.203 0.000 2.682 44 G HA2 0.560 4.521 3.960 0.000 0.000 0.303 44 G HA3 0.560 4.521 3.960 0.000 0.000 0.303 44 G C -1.443 173.593 174.900 0.228 0.000 1.341 44 G CA -0.274 44.928 45.100 0.170 0.000 0.784 44 G HN 0.937 nan 8.290 nan 0.000 0.497 45 S N -0.628 115.202 115.700 0.217 0.000 2.619 45 S HA 0.450 4.920 4.470 0.000 0.000 0.280 45 S C -1.109 173.622 174.600 0.218 0.000 1.150 45 S CA -0.418 57.966 58.200 0.307 0.000 0.978 45 S CB 1.649 64.980 63.200 0.218 0.000 1.041 45 S HN 0.656 nan 8.310 nan 0.000 0.485 46 L N 4.616 126.019 121.223 0.299 0.000 2.361 46 L HA 0.374 4.714 4.340 0.000 0.000 0.278 46 L C 0.561 177.544 176.870 0.189 0.000 1.113 46 L CA 0.336 55.322 54.840 0.245 0.000 0.849 46 L CB 0.055 42.326 42.059 0.353 0.000 1.155 46 L HN 0.783 nan 8.230 nan 0.000 0.452 47 L N 4.568 125.807 121.223 0.026 0.000 2.357 47 L HA 0.240 4.581 4.340 0.000 0.000 0.211 47 L C 0.626 177.312 176.870 -0.307 0.000 1.075 47 L CA 0.177 54.971 54.840 -0.075 0.000 0.830 47 L CB -0.333 41.670 42.059 -0.094 0.000 0.996 47 L HN 0.835 nan 8.230 nan 0.000 0.467 48 N N -1.961 116.416 118.700 -0.539 0.000 3.308 48 N HA 0.154 4.894 4.740 0.000 0.000 0.276 48 N C 0.469 175.543 175.510 -0.725 0.000 1.533 48 N CA 0.023 52.366 53.050 -1.178 0.000 0.878 48 N CB 1.565 39.685 38.487 -0.612 0.000 1.566 48 N HN -0.209 nan 8.380 nan 0.000 0.546 49 A N -0.008 122.502 122.820 -0.517 0.000 2.032 49 A HA -0.229 4.092 4.320 0.000 0.000 0.221 49 A C 1.051 178.625 177.584 -0.017 0.000 1.165 49 A CA 2.379 54.390 52.037 -0.044 0.000 0.645 49 A CB -1.222 17.802 19.000 0.040 0.000 0.807 49 A HN 0.817 nan 8.150 nan 0.000 0.453 50 N N -2.956 115.699 118.700 -0.075 0.000 2.305 50 N HA 0.182 4.922 4.740 0.000 0.000 0.248 50 N C -0.611 174.871 175.510 -0.046 0.000 1.290 50 N CA 0.175 53.203 53.050 -0.036 0.000 0.873 50 N CB 0.601 39.069 38.487 -0.031 0.000 1.261 50 N HN -0.011 nan 8.380 nan 0.000 0.504 51 T N 0.163 114.676 114.554 -0.069 0.000 2.881 51 T HA 0.530 4.880 4.350 0.000 0.000 0.290 51 T C -1.068 173.618 174.700 -0.023 0.000 1.000 51 T CA -0.562 61.503 62.100 -0.058 0.000 0.978 51 T CB 2.285 71.097 68.868 -0.093 0.000 0.997 51 T HN -0.114 nan 8.240 nan 0.000 0.443 52 V N 3.607 123.519 119.914 -0.003 0.000 2.656 52 V HA 0.605 4.725 4.120 0.000 0.000 0.307 52 V C -0.915 175.189 176.094 0.017 0.000 1.051 52 V CA -0.906 61.412 62.300 0.030 0.000 0.893 52 V CB 2.084 33.935 31.823 0.047 0.000 0.999 52 V HN 0.716 nan 8.190 nan 0.000 0.426 53 L N 4.289 125.537 121.223 0.041 0.000 2.313 53 L HA 0.846 5.186 4.340 0.000 0.000 0.283 53 L C -0.075 176.831 176.870 0.059 0.000 1.013 53 L CA 0.914 55.784 54.840 0.050 0.000 0.816 53 L CB 1.675 43.768 42.059 0.057 0.000 1.236 53 L HN 0.853 nan 8.230 nan 0.000 0.419 54 T N 3.023 117.597 114.554 0.034 0.000 2.654 54 T HA 0.833 5.183 4.350 0.000 0.000 0.289 54 T C -1.006 173.662 174.700 -0.052 0.000 1.062 54 T CA -0.058 62.045 62.100 0.004 0.000 1.041 54 T CB 1.198 70.059 68.868 -0.012 0.000 1.417 54 T HN 0.835 nan 8.240 nan 0.000 0.510 55 A N 0.556 123.285 122.820 -0.151 0.000 2.354 55 A HA 0.674 4.994 4.320 0.000 0.000 0.269 55 A C 1.592 178.958 177.584 -0.362 0.000 1.109 55 A CA 0.303 52.150 52.037 -0.318 0.000 0.800 55 A CB -0.005 18.604 19.000 -0.651 0.000 1.045 55 A HN 1.195 nan 8.150 nan 0.000 0.489 56 A N 1.091 123.656 122.820 -0.425 0.000 1.948 56 A HA -0.205 4.115 4.320 0.000 0.000 0.220 56 A C 1.761 179.049 177.584 -0.494 0.000 1.177 56 A CA 1.969 53.646 52.037 -0.600 0.000 0.636 56 A CB -1.124 17.174 19.000 -1.171 0.000 0.815 56 A HN 1.094 nan 8.150 nan 0.000 0.449 57 H N -2.810 116.098 119.070 -0.271 0.000 2.529 57 H HA 0.061 4.617 4.556 0.000 0.000 0.277 57 H C 0.184 175.549 175.328 0.061 0.000 0.999 57 H CA 0.504 56.522 56.048 -0.050 0.000 1.256 57 H CB -0.630 29.165 29.762 0.054 0.000 1.402 57 H HN 0.330 nan 8.280 nan 0.000 0.566 58 c N 3.641 122.323 118.600 0.136 0.000 2.658 58 c HA 0.386 4.956 4.570 0.000 0.000 0.376 58 c C 1.118 175.425 174.090 0.362 0.000 1.202 58 c CA -0.171 56.362 56.329 0.340 0.000 1.435 58 c CB -2.118 40.472 42.510 0.134 0.000 2.076 58 c HN 0.653 nan 8.230 nan 0.000 0.569 59 A N 3.912 126.772 122.820 0.067 0.000 2.422 59 A HA -0.174 4.147 4.320 0.000 0.000 0.299 59 A C 1.630 179.300 177.584 0.142 0.000 0.872 59 A CA 1.089 53.154 52.037 0.047 0.000 1.207 59 A CB 0.145 19.119 19.000 -0.044 0.000 0.708 59 A HN 0.979 nan 8.150 nan 0.000 0.356 60 Q N 3.326 123.237 119.800 0.186 0.000 2.234 60 Q HA -0.216 4.125 4.340 0.000 0.000 0.206 60 Q C 1.678 177.815 176.000 0.229 0.000 0.980 60 Q CA 1.967 57.936 55.803 0.277 0.000 0.869 60 Q CB -0.455 28.353 28.738 0.116 0.000 0.912 60 Q HN 1.167 nan 8.270 nan 0.000 0.436 61 S N -0.125 115.614 115.700 0.065 0.000 2.474 61 S HA 0.015 4.485 4.470 0.000 0.000 0.235 61 S C 1.878 176.423 174.600 -0.091 0.000 0.997 61 S CA 0.523 58.721 58.200 -0.003 0.000 0.949 61 S CB -0.339 62.846 63.200 -0.026 0.000 0.766 61 S HN 0.555 nan 8.310 nan 0.000 0.517 62 G N 0.102 108.753 108.800 -0.249 0.000 2.650 62 G HA2 0.191 4.151 3.960 0.000 0.000 0.214 62 G HA3 0.191 4.151 3.960 0.000 0.000 0.214 62 G C 0.029 174.602 174.900 -0.545 0.000 1.136 62 G CA -0.216 44.595 45.100 -0.481 0.000 0.789 62 G HN 0.505 nan 8.290 nan 0.000 0.536 63 F N 0.538 120.409 119.950 -0.132 0.000 2.405 63 F HA 0.490 5.017 4.527 0.000 0.000 0.355 63 F C 0.595 176.353 175.800 -0.070 0.000 1.121 63 F CA -0.805 57.125 58.000 -0.115 0.000 1.112 63 F CB 1.448 40.391 39.000 -0.094 0.000 1.126 63 F HN -0.007 nan 8.300 nan 0.000 0.481 64 Q N 3.052 122.907 119.800 0.091 0.000 2.823 64 Q HA 0.725 5.066 4.340 0.000 0.000 0.230 64 Q C -1.082 174.958 176.000 0.067 0.000 1.026 64 Q CA -1.117 54.720 55.803 0.055 0.000 0.940 64 Q CB 2.248 30.987 28.738 0.002 0.000 1.382 64 Q HN 0.728 nan 8.270 nan 0.000 0.502 65 R N -0.338 120.159 120.500 -0.005 0.000 2.808 65 R HA 0.561 4.902 4.340 0.000 0.000 0.254 65 R C -2.123 174.198 176.300 0.035 0.000 1.145 65 R CA -0.014 56.080 56.100 -0.010 0.000 1.066 65 R CB 1.399 31.655 30.300 -0.074 0.000 1.268 65 R HN 0.705 nan 8.270 nan 0.000 0.447 70 S N -0.170 115.599 115.700 0.115 0.000 2.547 70 S HA 0.592 5.062 4.470 0.000 0.000 0.281 70 S C 0.769 175.509 174.600 0.234 0.000 1.118 70 S CA -0.768 57.510 58.200 0.131 0.000 0.947 70 S CB 1.942 65.196 63.200 0.092 0.000 1.053 70 S HN 0.026 nan 8.310 nan 0.000 0.482 71 L N 1.403 122.752 121.223 0.210 0.000 2.376 71 L HA 0.093 4.433 4.340 0.000 0.000 0.219 71 L C 1.499 178.642 176.870 0.456 0.000 1.133 71 L CA 0.695 55.702 54.840 0.278 0.000 0.816 71 L CB -0.182 41.967 42.059 0.150 0.000 0.933 71 L HN 0.779 nan 8.230 nan 0.000 0.449 72 S N 0.084 115.966 115.700 0.303 0.000 2.554 72 S HA 0.216 4.687 4.470 0.000 0.000 0.278 72 S C 1.206 175.809 174.600 0.005 0.000 1.242 72 S CA -0.845 57.492 58.200 0.228 0.000 1.051 72 S CB 1.153 64.415 63.200 0.105 0.000 0.986 72 S HN 0.373 nan 8.310 nan 0.000 0.502 73 R N 1.866 122.207 120.500 -0.265 0.000 2.297 73 R HA 0.072 4.412 4.340 0.000 0.000 0.197 73 R C 1.130 177.256 176.300 -0.290 0.000 0.943 73 R CA 1.118 56.835 56.100 -0.639 0.000 1.038 73 R CB -0.663 28.992 30.300 -1.075 0.000 0.957 73 R HN 0.679 nan 8.270 nan 0.000 0.484 74 T N -2.644 111.826 114.554 -0.140 0.000 2.990 74 T HA 0.148 4.498 4.350 0.000 0.000 0.250 74 T C 0.633 175.306 174.700 -0.045 0.000 1.041 74 T CA 0.229 62.283 62.100 -0.078 0.000 1.010 74 T CB 0.328 69.171 68.868 -0.041 0.000 1.003 74 T HN 0.261 nan 8.240 nan 0.000 0.499 75 S N -0.745 114.938 115.700 -0.029 0.000 2.596 75 S HA 0.721 5.191 4.470 0.000 0.000 0.270 75 S C 0.099 174.703 174.600 0.007 0.000 1.155 75 S CA -0.210 57.986 58.200 -0.008 0.000 0.827 75 S CB 1.354 64.557 63.200 0.005 0.000 1.130 75 S HN 1.607 nan 8.310 nan 0.000 0.467 81 I N 1.331 121.922 120.570 0.034 0.000 2.582 81 I HA 0.523 4.693 4.170 0.000 0.000 0.292 81 I C 0.057 176.193 176.117 0.031 0.000 1.066 81 I CA -0.819 60.501 61.300 0.033 0.000 1.053 81 I CB 2.578 40.605 38.000 0.045 0.000 1.241 81 I HN 0.712 nan 8.210 nan 0.000 0.421 82 T N 0.926 115.494 114.554 0.023 0.000 2.950 82 T HA 0.733 5.083 4.350 0.000 0.000 0.288 82 T C -0.455 174.261 174.700 0.026 0.000 1.035 82 T CA -0.861 61.250 62.100 0.019 0.000 1.028 82 T CB 2.081 70.952 68.868 0.005 0.000 1.109 82 T HN 0.537 nan 8.240 nan 0.000 0.514 83 S N 0.148 115.864 115.700 0.028 0.000 2.537 83 S HA 0.640 5.111 4.470 0.000 0.000 0.270 83 S C -0.327 174.292 174.600 0.032 0.000 1.142 83 S CA -0.558 57.660 58.200 0.030 0.000 0.870 83 S CB 1.363 64.585 63.200 0.036 0.000 1.112 83 S HN 1.260 nan 8.310 nan 0.000 0.466 84 S N 3.712 119.429 115.700 0.028 0.000 2.671 84 S HA 0.733 5.203 4.470 0.000 0.000 0.272 84 S C -0.323 174.301 174.600 0.039 0.000 1.174 84 S CA -0.832 57.391 58.200 0.037 0.000 1.004 84 S CB 0.180 63.394 63.200 0.024 0.000 1.077 84 S HN 0.690 nan 8.310 nan 0.000 0.553 85 L N 1.430 122.683 121.223 0.050 0.000 2.309 85 L HA 0.433 4.773 4.340 0.000 0.000 0.282 85 L C 1.282 178.166 176.870 0.023 0.000 1.036 85 L CA -0.534 54.327 54.840 0.035 0.000 0.806 85 L CB 1.758 43.844 42.059 0.045 0.000 1.220 85 L HN 0.936 nan 8.230 nan 0.000 0.429 86 S N 1.137 116.843 115.700 0.010 0.000 2.427 86 S HA 0.073 4.544 4.470 0.000 0.000 0.224 86 S C 0.570 175.171 174.600 0.001 0.000 1.047 86 S CA 0.647 58.851 58.200 0.006 0.000 0.953 86 S CB 0.299 63.501 63.200 0.002 0.000 0.824 86 S HN 0.822 nan 8.310 nan 0.000 0.502 87 S N -0.743 114.952 115.700 -0.008 0.000 2.588 87 S HA 0.712 5.182 4.470 0.000 0.000 0.269 87 S C -1.532 173.045 174.600 -0.039 0.000 1.157 87 S CA -0.718 57.472 58.200 -0.018 0.000 0.824 87 S CB 1.672 64.862 63.200 -0.017 0.000 1.126 87 S HN 0.129 nan 8.310 nan 0.000 0.464 88 V N 1.274 121.158 119.914 -0.051 0.000 2.638 88 V HA 0.726 4.846 4.120 0.000 0.000 0.306 88 V C -0.706 175.332 176.094 -0.092 0.000 1.052 88 V CA -0.604 61.649 62.300 -0.078 0.000 0.885 88 V CB 1.970 33.737 31.823 -0.092 0.000 0.999 88 V HN 0.966 nan 8.190 nan 0.000 0.424 89 R N 3.407 123.838 120.500 -0.115 0.000 2.320 89 R HA 0.648 4.988 4.340 0.000 0.000 0.319 89 R C -1.195 175.081 176.300 -0.041 0.000 0.969 89 R CA -0.218 55.775 56.100 -0.178 0.000 0.857 89 R CB 1.406 31.449 30.300 -0.429 0.000 1.160 89 R HN 0.536 nan 8.270 nan 0.000 0.491 90 V N 4.471 124.351 119.914 -0.056 0.000 2.649 90 V HA 0.102 4.222 4.120 0.000 0.000 0.292 90 V C 0.782 176.831 176.094 -0.075 0.000 1.055 90 V CA -0.630 61.635 62.300 -0.059 0.000 1.023 90 V CB 0.955 32.729 31.823 -0.083 0.000 0.992 90 V HN 0.736 nan 8.190 nan 0.000 0.480 91 H N 6.771 125.573 119.070 -0.445 0.000 3.195 91 H HA -0.052 4.505 4.556 0.000 0.000 0.302 91 H C -1.649 173.566 175.328 -0.188 0.000 0.950 91 H CA -0.688 54.932 56.048 -0.713 0.000 1.398 91 H CB 1.197 30.497 29.762 -0.770 0.000 1.377 91 H HN 0.413 nan 8.280 nan 0.000 0.572 92 P HA -0.086 nan 4.420 nan 0.000 0.218 92 P C 0.487 177.894 177.300 0.179 0.000 1.146 92 P CA 1.321 64.471 63.100 0.083 0.000 0.813 92 P CB 0.451 32.190 31.700 0.065 0.000 0.778 93 S N -2.806 113.121 115.700 0.377 0.000 2.664 93 S HA 0.130 4.600 4.470 0.000 0.000 0.245 93 S C -0.090 174.548 174.600 0.063 0.000 1.019 93 S CA -0.552 57.763 58.200 0.192 0.000 0.996 93 S CB -0.682 62.625 63.200 0.178 0.000 0.878 93 S HN 0.091 nan 8.310 nan 0.000 0.493 94 Y N 3.152 123.436 120.300 -0.028 0.000 2.650 94 Y HA 0.405 4.955 4.550 0.001 0.000 0.331 94 Y C 0.080 175.938 175.900 -0.069 0.000 1.165 94 Y CA -0.062 57.976 58.100 -0.104 0.000 1.473 94 Y CB 0.097 38.516 38.460 -0.068 0.000 1.224 94 Y HN 0.113 nan 8.280 nan 0.000 0.533 95 S N 5.095 120.479 115.700 -0.526 0.000 2.603 95 S HA 0.609 5.079 4.470 0.000 0.000 0.274 95 S C -0.271 174.041 174.600 -0.481 0.000 1.168 95 S CA -0.065 57.851 58.200 -0.473 0.000 0.963 95 S CB 0.201 63.263 63.200 -0.229 0.000 1.078 95 S HN 1.700 nan 8.310 nan 0.000 0.477 100 N N 1.680 120.334 118.700 -0.076 0.000 2.530 100 N HA 0.133 4.873 4.740 0.000 0.000 0.277 100 N C -0.596 174.895 175.510 -0.032 0.000 1.168 100 N CA 0.156 53.186 53.050 -0.032 0.000 0.979 100 N CB 0.319 38.760 38.487 -0.077 0.000 1.141 100 N HN 0.092 nan 8.380 nan 0.000 0.459 101 N N 1.855 120.494 118.700 -0.101 0.000 2.738 101 N HA -0.195 4.545 4.740 0.000 0.000 0.249 101 N C -1.285 174.151 175.510 -0.124 0.000 1.047 101 N CA 0.650 53.502 53.050 -0.329 0.000 0.707 101 N CB -1.006 37.019 38.487 -0.769 0.000 0.937 101 N HN 0.643 nan 8.380 nan 0.000 0.545 102 D N 1.046 121.451 120.400 0.008 0.000 2.943 102 D HA 0.386 5.026 4.640 0.000 0.000 0.249 102 D C -0.287 175.949 176.300 -0.107 0.000 1.231 102 D CA 0.018 54.027 54.000 0.016 0.000 0.979 102 D CB -0.113 40.768 40.800 0.136 0.000 1.053 102 D HN 0.358 nan 8.370 nan 0.000 0.504 103 L N 0.693 121.830 121.223 -0.143 0.000 2.388 103 L HA 0.819 5.160 4.340 0.000 0.000 0.264 103 L C -0.548 176.296 176.870 -0.043 0.000 0.998 103 L CA -1.131 53.688 54.840 -0.035 0.000 0.817 103 L CB 2.170 44.331 42.059 0.170 0.000 1.338 103 L HN 0.093 nan 8.230 nan 0.000 0.414 104 A N 3.052 125.902 122.820 0.049 0.000 2.414 104 A HA 0.792 5.112 4.320 0.000 0.000 0.306 104 A C -1.148 176.511 177.584 0.125 0.000 1.054 104 A CA -0.487 51.603 52.037 0.089 0.000 0.724 104 A CB 1.575 20.520 19.000 -0.090 0.000 1.267 104 A HN 0.466 nan 8.150 nan 0.000 0.418 105 I N 2.577 123.211 120.570 0.107 0.000 2.336 105 I HA 0.316 4.486 4.170 0.000 0.000 0.292 105 I C -0.605 175.481 176.117 -0.053 0.000 0.991 105 I CA -0.275 61.014 61.300 -0.018 0.000 1.227 105 I CB 1.067 38.993 38.000 -0.123 0.000 1.366 105 I HN 0.509 nan 8.210 nan 0.000 0.466 106 L N 6.532 127.724 121.223 -0.051 0.000 2.298 106 L HA 0.436 4.776 4.340 0.000 0.000 0.284 106 L C 0.118 176.964 176.870 -0.040 0.000 1.013 106 L CA -0.965 53.839 54.840 -0.060 0.000 0.824 106 L CB 1.098 43.116 42.059 -0.068 0.000 1.221 106 L HN 0.341 nan 8.230 nan 0.000 0.418 107 K N 4.499 124.877 120.400 -0.037 0.000 2.234 107 K HA 0.520 4.841 4.320 0.000 0.000 0.282 107 K C -0.425 176.168 176.600 -0.012 0.000 1.039 107 K CA -0.328 55.944 56.287 -0.025 0.000 0.928 107 K CB 1.830 34.317 32.500 -0.021 0.000 1.039 107 K HN 0.515 nan 8.250 nan 0.000 0.470 108 L N 1.531 122.751 121.223 -0.005 0.000 2.334 108 L HA 0.193 4.533 4.340 0.000 0.000 0.277 108 L C 1.453 178.328 176.870 0.010 0.000 1.075 108 L CA -0.329 54.516 54.840 0.008 0.000 0.804 108 L CB 1.330 43.400 42.059 0.019 0.000 1.174 108 L HN 0.604 nan 8.230 nan 0.000 0.438 109 S N -0.081 115.628 115.700 0.015 0.000 2.436 109 S HA -0.029 4.442 4.470 0.000 0.000 0.228 109 S C 0.610 175.220 174.600 0.015 0.000 1.014 109 S CA 0.730 58.938 58.200 0.013 0.000 0.950 109 S CB 0.075 63.284 63.200 0.014 0.000 0.784 109 S HN 0.708 nan 8.310 nan 0.000 0.504 110 T N 2.185 116.751 114.554 0.021 0.000 2.786 110 T HA 0.345 4.695 4.350 0.000 0.000 0.283 110 T C -0.409 174.311 174.700 0.034 0.000 0.992 110 T CA -0.375 61.740 62.100 0.025 0.000 0.954 110 T CB 1.611 70.495 68.868 0.027 0.000 0.934 110 T HN -0.061 nan 8.240 nan 0.000 0.440 111 S N 3.233 118.953 115.700 0.034 0.000 2.510 111 S HA 0.319 4.790 4.470 0.000 0.000 0.279 111 S C 0.303 174.945 174.600 0.070 0.000 1.284 111 S CA -0.461 57.767 58.200 0.046 0.000 1.059 111 S CB -0.111 63.111 63.200 0.038 0.000 0.901 111 S HN 0.506 nan 8.310 nan 0.000 0.491 112 I N 6.283 126.915 120.570 0.104 0.000 2.337 112 I HA 0.272 4.442 4.170 0.000 0.000 0.285 112 I C -2.061 174.176 176.117 0.201 0.000 1.041 112 I CA -2.331 59.048 61.300 0.132 0.000 1.199 112 I CB 0.997 39.083 38.000 0.142 0.000 1.370 112 I HN 0.332 nan 8.210 nan 0.000 0.470 113 P HA 0.069 nan 4.420 nan 0.000 0.269 113 P C -0.075 177.250 177.300 0.042 0.000 1.209 113 P CA -0.175 63.012 63.100 0.145 0.000 0.776 113 P CB 0.775 32.522 31.700 0.077 0.000 0.876 114 S N 0.615 116.254 115.700 -0.103 0.000 2.600 114 S HA 0.611 5.081 4.470 0.000 0.000 0.265 114 S C 0.550 175.065 174.600 -0.142 0.000 1.325 114 S CA 0.306 58.295 58.200 -0.351 0.000 1.002 114 S CB -0.013 62.804 63.200 -0.639 0.000 0.921 114 S HN 1.010 nan 8.310 nan 0.000 0.554 115 G N -0.502 108.219 108.800 -0.130 0.000 2.465 115 G HA2 0.498 4.459 3.960 0.000 0.000 0.681 115 G HA3 0.498 4.459 3.960 0.000 0.000 0.681 115 G C 0.307 175.181 174.900 -0.043 0.000 1.340 115 G CA -0.101 44.960 45.100 -0.064 0.000 0.884 115 G HN 2.283 nan 8.290 nan 0.000 0.650 116 G N 1.000 109.783 108.800 -0.028 0.000 2.591 116 G HA2 -0.314 3.647 3.960 0.000 0.000 0.298 116 G HA3 -0.314 3.647 3.960 0.000 0.000 0.298 116 G C 1.057 175.946 174.900 -0.018 0.000 1.195 116 G CA 1.244 46.334 45.100 -0.017 0.000 0.989 116 G HN 1.826 nan 8.290 nan 0.000 0.551 117 N N 0.706 119.401 118.700 -0.008 0.000 2.398 117 N HA 0.327 5.068 4.740 0.000 0.000 0.188 117 N C 0.552 176.061 175.510 -0.002 0.000 1.122 117 N CA 0.509 53.558 53.050 -0.003 0.000 0.866 117 N CB 0.197 38.691 38.487 0.013 0.000 0.970 117 N HN 0.553 nan 8.380 nan 0.000 0.462 118 I N -0.228 120.333 120.570 -0.015 0.000 2.493 118 I HA 0.575 4.745 4.170 0.000 0.000 0.298 118 I C 0.604 176.663 176.117 -0.096 0.000 0.998 118 I CA -0.910 60.380 61.300 -0.016 0.000 1.137 118 I CB 1.987 39.992 38.000 0.009 0.000 1.310 118 I HN -0.099 nan 8.210 nan 0.000 0.445 119 G N 3.500 112.259 108.800 -0.068 0.000 2.766 119 G HA2 0.654 4.614 3.960 0.000 0.000 0.288 119 G HA3 0.654 4.614 3.960 0.000 0.000 0.288 119 G C -1.939 172.952 174.900 -0.015 0.000 1.408 119 G CA -0.386 44.604 45.100 -0.183 0.000 0.852 119 G HN 0.262 nan 8.290 nan 0.000 0.487 120 Y N -0.086 120.309 120.300 0.157 0.000 2.420 120 Y HA 0.675 5.225 4.550 0.001 0.000 0.334 120 Y C 0.803 176.724 175.900 0.034 0.000 1.094 120 Y CA -1.341 56.827 58.100 0.112 0.000 1.126 120 Y CB 1.776 40.264 38.460 0.047 0.000 1.217 120 Y HN 0.679 nan 8.280 nan 0.000 0.462 121 A N 3.625 126.444 122.820 -0.002 0.000 2.409 121 A HA 0.417 4.737 4.320 0.000 0.000 0.267 121 A C 0.382 177.848 177.584 -0.195 0.000 1.127 121 A CA -0.569 51.191 52.037 -0.461 0.000 0.795 121 A CB 0.016 18.501 19.000 -0.859 0.000 1.061 121 A HN 0.841 nan 8.150 nan 0.000 0.502 122 R N 1.582 121.990 120.500 -0.153 0.000 2.531 122 R HA 0.529 4.870 4.340 0.000 0.000 0.273 122 R C -0.863 175.371 176.300 -0.110 0.000 1.070 122 R CA -0.208 55.843 56.100 -0.081 0.000 1.112 122 R CB 0.478 30.758 30.300 -0.032 0.000 1.049 122 R HN 0.734 nan 8.270 nan 0.000 0.508 123 L N 2.173 123.354 121.223 -0.070 0.000 2.334 123 L HA 0.470 4.811 4.340 0.000 0.000 0.273 123 L C 0.151 176.998 176.870 -0.038 0.000 1.013 123 L CA -1.030 53.775 54.840 -0.058 0.000 0.816 123 L CB 1.850 43.884 42.059 -0.042 0.000 1.278 123 L HN 0.708 nan 8.230 nan 0.000 0.431 124 A N 2.008 124.808 122.820 -0.033 0.000 2.561 124 A HA 0.438 4.758 4.320 0.000 0.000 0.234 124 A C 0.587 178.157 177.584 -0.024 0.000 1.055 124 A CA 0.099 52.115 52.037 -0.036 0.000 0.756 124 A CB 0.119 19.089 19.000 -0.051 0.000 0.986 124 A HN 0.831 nan 8.150 nan 0.000 0.505 125 A N 2.589 125.393 122.820 -0.026 0.000 2.531 125 A HA 0.402 4.722 4.320 0.000 0.000 0.236 125 A C 1.020 178.599 177.584 -0.008 0.000 1.062 125 A CA 0.629 52.655 52.037 -0.017 0.000 0.760 125 A CB -0.182 18.806 19.000 -0.020 0.000 0.995 125 A HN 1.573 nan 8.150 nan 0.000 0.501 126 S N 1.281 116.981 115.700 -0.000 0.000 2.555 126 S HA 0.386 4.856 4.470 0.000 0.000 0.293 126 S C 1.482 176.089 174.600 0.011 0.000 1.248 126 S CA 1.153 59.360 58.200 0.012 0.000 1.096 126 S CB -0.672 62.535 63.200 0.012 0.000 0.881 126 S HN 2.439 nan 8.310 nan 0.000 0.498 127 G N 3.360 112.171 108.800 0.019 0.000 2.176 127 G HA2 -0.282 3.678 3.960 0.000 0.000 0.253 127 G HA3 -0.282 3.678 3.960 0.000 0.000 0.253 127 G C 0.233 175.134 174.900 0.002 0.000 0.979 127 G CA 0.329 45.439 45.100 0.017 0.000 0.641 127 G HN 1.563 nan 8.290 nan 0.000 0.530 128 S N -0.439 115.253 115.700 -0.012 0.000 2.589 128 S HA 0.529 4.999 4.470 0.000 0.000 0.265 128 S C -0.351 174.218 174.600 -0.052 0.000 1.342 128 S CA 0.480 58.659 58.200 -0.035 0.000 1.005 128 S CB 2.213 65.384 63.200 -0.049 0.000 0.909 128 S HN 0.605 nan 8.310 nan 0.000 0.555 129 D N 0.496 120.850 120.400 -0.077 0.000 2.970 129 D HA 0.476 5.116 4.640 0.000 0.000 0.230 129 D C -2.999 173.205 176.300 -0.160 0.000 1.276 129 D CA -1.496 52.440 54.000 -0.106 0.000 0.910 129 D CB 1.368 42.145 40.800 -0.039 0.000 1.590 129 D HN 0.334 nan 8.370 nan 0.000 0.551 130 P HA 0.075 nan 4.420 nan 0.000 0.260 130 P C -0.505 176.712 177.300 -0.137 0.000 1.185 130 P CA -0.256 62.665 63.100 -0.299 0.000 0.763 130 P CB 0.563 31.895 31.700 -0.613 0.000 0.776 131 V N 3.484 123.343 119.914 -0.091 0.000 2.555 131 V HA 0.234 4.354 4.120 0.000 0.000 0.286 131 V C 0.931 177.012 176.094 -0.022 0.000 1.044 131 V CA -0.565 61.708 62.300 -0.044 0.000 1.026 131 V CB 0.387 32.188 31.823 -0.037 0.000 0.981 131 V HN 0.745 nan 8.190 nan 0.000 0.480 132 A N 4.462 127.281 122.820 -0.001 0.000 2.565 132 A HA 0.461 4.781 4.320 0.000 0.000 0.237 132 A C 1.615 179.203 177.584 0.007 0.000 1.053 132 A CA 0.698 52.743 52.037 0.014 0.000 0.755 132 A CB -0.519 18.493 19.000 0.020 0.000 0.980 132 A HN 2.136 nan 8.150 nan 0.000 0.506 133 G N 1.188 109.995 108.800 0.012 0.000 2.284 133 G HA2 -0.213 3.747 3.960 0.000 0.000 0.247 133 G HA3 -0.213 3.747 3.960 0.000 0.000 0.247 133 G C 0.826 175.727 174.900 0.002 0.000 1.012 133 G CA 0.984 46.088 45.100 0.007 0.000 0.618 133 G HN 2.292 nan 8.290 nan 0.000 0.521 134 S N 0.010 115.706 115.700 -0.006 0.000 2.584 134 S HA 0.631 5.101 4.470 0.000 0.000 0.270 134 S C 0.426 175.021 174.600 -0.008 0.000 1.346 134 S CA 0.828 59.020 58.200 -0.013 0.000 1.018 134 S CB 1.755 64.937 63.200 -0.029 0.000 0.899 134 S HN 1.010 nan 8.310 nan 0.000 0.542 135 S N 0.473 116.168 115.700 -0.008 0.000 2.585 135 S HA 0.745 5.215 4.470 0.000 0.000 0.277 135 S C -0.276 174.323 174.600 -0.002 0.000 1.241 135 S CA -0.132 58.068 58.200 -0.000 0.000 1.041 135 S CB 0.607 63.808 63.200 0.002 0.000 0.987 135 S HN 1.277 nan 8.310 nan 0.000 0.512 136 A N 2.555 125.380 122.820 0.009 0.000 2.549 136 A HA 0.727 5.048 4.320 0.000 0.000 0.297 136 A C -0.908 176.695 177.584 0.031 0.000 1.061 136 A CA -0.683 51.362 52.037 0.013 0.000 0.690 136 A CB 1.710 20.708 19.000 -0.004 0.000 1.287 136 A HN 0.617 nan 8.150 nan 0.000 0.402 137 T N 1.023 115.618 114.554 0.069 0.000 2.841 137 T HA 0.570 4.920 4.350 0.000 0.000 0.285 137 T C -0.923 173.845 174.700 0.113 0.000 0.991 137 T CA -0.391 61.776 62.100 0.112 0.000 0.966 137 T CB 1.357 70.335 68.868 0.183 0.000 0.962 137 T HN 1.125 nan 8.240 nan 0.000 0.438 138 V N 2.239 122.182 119.914 0.048 0.000 2.769 138 V HA 0.974 5.094 4.120 0.000 0.000 0.312 138 V C -0.878 175.136 176.094 -0.134 0.000 1.058 138 V CA -0.540 61.751 62.300 -0.015 0.000 0.952 138 V CB 1.564 33.423 31.823 0.060 0.000 1.019 138 V HN 1.143 nan 8.190 nan 0.000 0.445 139 A N 3.318 125.955 122.820 -0.306 0.000 2.556 139 A HA 1.060 5.380 4.320 0.000 0.000 0.294 139 A C -0.189 177.151 177.584 -0.407 0.000 1.091 139 A CA -0.018 51.719 52.037 -0.500 0.000 0.704 139 A CB 1.866 20.174 19.000 -1.153 0.000 1.300 139 A HN 2.175 nan 8.150 nan 0.000 0.406 140 G N -1.114 107.394 108.800 -0.487 0.000 2.313 140 G HA2 0.378 4.338 3.960 0.000 0.000 0.296 140 G HA3 0.378 4.338 3.960 0.000 0.000 0.296 140 G C -0.985 173.653 174.900 -0.437 0.000 1.356 140 G CA -0.529 44.331 45.100 -0.400 0.000 0.833 140 G HN 0.797 nan 8.290 nan 0.000 0.552 141 W N 1.265 122.556 121.300 -0.015 0.000 3.067 141 W HA 0.413 5.073 4.660 0.000 0.000 0.417 141 W C 1.014 177.536 176.519 0.005 0.000 1.029 141 W CA -0.089 57.257 57.345 0.002 0.000 1.992 141 W CB 0.872 30.342 29.460 0.017 0.000 1.122 141 W HN 0.800 nan 8.180 nan 0.000 0.681 142 G N 0.715 109.600 108.800 0.142 0.000 2.588 142 G HA2 0.434 4.394 3.960 0.000 0.000 0.278 142 G HA3 0.434 4.394 3.960 0.000 0.000 0.278 142 G C -0.037 174.900 174.900 0.061 0.000 1.307 142 G CA -0.463 44.691 45.100 0.091 0.000 1.016 142 G HN 0.058 nan 8.290 nan 0.000 0.503 143 A N -1.017 121.827 122.820 0.039 0.000 2.466 143 A HA 0.427 4.748 4.320 0.000 0.000 0.238 143 A C 1.577 179.172 177.584 0.018 0.000 1.074 143 A CA 0.767 52.821 52.037 0.029 0.000 0.774 143 A CB 0.118 19.128 19.000 0.018 0.000 1.015 143 A HN 1.234 nan 8.150 nan 0.000 0.498 144 T N -1.332 113.232 114.554 0.018 0.000 3.107 144 T HA 0.340 4.690 4.350 0.000 0.000 0.249 144 T C 0.448 175.154 174.700 0.010 0.000 1.096 144 T CA 0.617 62.724 62.100 0.011 0.000 1.012 144 T CB -0.232 68.644 68.868 0.013 0.000 0.977 144 T HN 0.520 nan 8.240 nan 0.000 0.527 145 S N 0.595 116.302 115.700 0.010 0.000 2.564 145 S HA 0.403 4.873 4.470 0.000 0.000 0.274 145 S C -1.065 173.538 174.600 0.006 0.000 1.124 145 S CA -1.000 57.206 58.200 0.009 0.000 0.869 145 S CB 2.322 65.528 63.200 0.009 0.000 1.105 145 S HN 0.452 nan 8.310 nan 0.000 0.472 146 E N 0.607 120.810 120.200 0.005 0.000 2.415 146 E HA 0.333 4.683 4.350 0.000 0.000 0.260 146 E C 1.062 177.662 176.600 -0.001 0.000 1.016 146 E CA 0.957 57.357 56.400 0.001 0.000 0.924 146 E CB -0.120 29.581 29.700 0.001 0.000 0.961 146 E HN 1.029 nan 8.360 nan 0.000 0.459 147 G N 3.121 111.918 108.800 -0.004 0.000 2.162 147 G HA2 -0.260 3.700 3.960 0.000 0.000 0.260 147 G HA3 -0.260 3.700 3.960 0.000 0.000 0.260 147 G C 0.449 175.349 174.900 0.001 0.000 0.976 147 G CA -0.075 45.023 45.100 -0.004 0.000 0.655 147 G HN 0.831 nan 8.290 nan 0.000 0.533 148 G N 0.020 108.823 108.800 0.005 0.000 2.483 148 G HA2 0.541 4.501 3.960 0.000 0.000 0.248 148 G HA3 0.541 4.501 3.960 0.000 0.000 0.248 148 G C 1.109 176.017 174.900 0.013 0.000 1.248 148 G CA 0.908 46.014 45.100 0.010 0.000 0.838 148 G HN 1.289 nan 8.290 nan 0.000 0.566 149 S N 0.126 115.835 115.700 0.015 0.000 2.603 149 S HA 0.033 4.503 4.470 0.000 0.000 0.220 149 S C 1.390 176.005 174.600 0.025 0.000 0.967 149 S CA 0.278 58.489 58.200 0.018 0.000 0.920 149 S CB -0.351 62.858 63.200 0.016 0.000 0.773 149 S HN 0.950 nan 8.310 nan 0.000 0.529 150 S N 1.483 117.199 115.700 0.027 0.000 2.549 150 S HA 0.369 4.839 4.470 0.000 0.000 0.286 150 S C -0.259 174.370 174.600 0.048 0.000 1.314 150 S CA -0.406 57.815 58.200 0.035 0.000 1.062 150 S CB 0.499 63.718 63.200 0.032 0.000 0.865 150 S HN 0.246 nan 8.310 nan 0.000 0.498 151 T N 4.770 119.360 114.554 0.061 0.000 3.038 151 T HA 0.405 4.755 4.350 0.000 0.000 0.344 151 T C -2.696 172.071 174.700 0.111 0.000 1.054 151 T CA -0.932 61.221 62.100 0.088 0.000 1.092 151 T CB 1.074 69.989 68.868 0.078 0.000 1.031 151 T HN 0.584 nan 8.240 nan 0.000 0.482 152 P HA 0.160 nan 4.420 nan 0.000 0.266 152 P C 0.832 178.287 177.300 0.258 0.000 1.195 152 P CA -0.249 62.950 63.100 0.163 0.000 0.768 152 P CB 1.074 32.856 31.700 0.137 0.000 0.838 153 V N 2.477 122.512 119.914 0.203 0.000 2.446 153 V HA -0.089 4.031 4.120 0.000 0.000 0.244 153 V C 0.987 177.295 176.094 0.355 0.000 1.039 153 V CA 1.453 63.877 62.300 0.206 0.000 1.045 153 V CB -0.858 31.036 31.823 0.117 0.000 0.681 153 V HN 0.589 nan 8.190 nan 0.000 0.459 154 N N 0.136 119.003 118.700 0.278 0.000 2.487 154 N HA 0.451 5.191 4.740 0.000 0.000 0.292 154 N C -0.746 174.821 175.510 0.094 0.000 1.108 154 N CA -0.652 52.549 53.050 0.252 0.000 0.956 154 N CB 1.668 40.229 38.487 0.124 0.000 1.176 154 N HN 0.129 nan 8.380 nan 0.000 0.484 155 L N 2.261 123.432 121.223 -0.087 0.000 2.483 155 L HA 0.193 4.533 4.340 0.000 0.000 0.276 155 L C -0.946 175.700 176.870 -0.373 0.000 1.213 155 L CA 0.415 54.842 54.840 -0.689 0.000 0.843 155 L CB 0.154 41.783 42.059 -0.716 0.000 1.107 155 L HN 0.381 nan 8.230 nan 0.000 0.487 156 L N 4.235 125.202 121.223 -0.427 0.000 2.303 156 L HA 0.653 4.993 4.340 0.000 0.000 0.266 156 L C -0.481 176.260 176.870 -0.215 0.000 1.011 156 L CA -0.622 54.086 54.840 -0.220 0.000 0.818 156 L CB 1.784 43.752 42.059 -0.152 0.000 1.326 156 L HN 0.812 nan 8.230 nan 0.000 0.435 157 K N 0.071 120.415 120.400 -0.093 0.000 2.546 157 K HA 0.769 5.089 4.320 0.000 0.000 0.264 157 K C -1.996 174.606 176.600 0.004 0.000 0.937 157 K CA -0.719 55.546 56.287 -0.038 0.000 0.833 157 K CB 2.657 35.230 32.500 0.122 0.000 1.378 157 K HN 0.258 nan 8.250 nan 0.000 0.432 158 V N 1.218 121.143 119.914 0.018 0.000 2.925 158 V HA 0.513 4.634 4.120 0.000 0.000 0.311 158 V C -1.381 174.741 176.094 0.046 0.000 1.104 158 V CA -0.289 62.029 62.300 0.029 0.000 0.954 158 V CB 2.617 34.452 31.823 0.020 0.000 1.022 158 V HN 0.979 nan 8.190 nan 0.000 0.427 159 T N 5.200 119.778 114.554 0.040 0.000 2.794 159 T HA 0.728 5.078 4.350 0.000 0.000 0.280 159 T C -0.634 174.085 174.700 0.030 0.000 0.987 159 T CA -0.299 61.825 62.100 0.038 0.000 0.993 159 T CB 1.269 70.156 68.868 0.032 0.000 0.939 159 T HN 1.010 nan 8.240 nan 0.000 0.449 160 V N 1.460 121.391 119.914 0.029 0.000 3.049 160 V HA 0.786 4.906 4.120 0.000 0.000 0.309 160 V C -3.038 173.072 176.094 0.027 0.000 1.148 160 V CA -3.138 59.180 62.300 0.031 0.000 0.990 160 V CB 1.843 33.691 31.823 0.043 0.000 1.039 160 V HN 0.531 nan 8.190 nan 0.000 0.430 161 P HA 0.426 nan 4.420 nan 0.000 0.282 161 P C -0.460 176.868 177.300 0.046 0.000 1.249 161 P CA -0.419 62.697 63.100 0.028 0.000 0.806 161 P CB 0.549 32.263 31.700 0.022 0.000 0.984 162 I N 2.024 122.624 120.570 0.049 0.000 2.648 162 I HA 0.042 4.212 4.170 0.000 0.000 0.284 162 I C 0.463 176.627 176.117 0.078 0.000 1.153 162 I CA -0.057 61.297 61.300 0.090 0.000 1.426 162 I CB 0.037 38.074 38.000 0.062 0.000 1.381 162 I HN 0.063 nan 8.210 nan 0.000 0.571 163 V N 5.893 125.869 119.914 0.104 0.000 2.398 163 V HA 0.194 4.314 4.120 0.000 0.000 0.286 163 V C 0.579 176.727 176.094 0.090 0.000 1.026 163 V CA -0.703 61.644 62.300 0.078 0.000 0.868 163 V CB 1.752 33.617 31.823 0.071 0.000 0.982 163 V HN 0.966 nan 8.190 nan 0.000 0.443 164 S N 5.309 121.047 115.700 0.063 0.000 2.563 164 S HA 0.075 4.546 4.470 0.000 0.000 0.284 164 S C 1.226 175.871 174.600 0.075 0.000 1.331 164 S CA 0.088 58.325 58.200 0.062 0.000 1.047 164 S CB 0.516 63.740 63.200 0.040 0.000 0.859 164 S HN 0.753 nan 8.310 nan 0.000 0.514 165 R N 2.174 122.725 120.500 0.084 0.000 2.105 165 R HA -0.134 4.206 4.340 0.000 0.000 0.239 165 R C 2.400 178.747 176.300 0.079 0.000 1.135 165 R CA 1.540 57.695 56.100 0.092 0.000 0.967 165 R CB -1.048 29.308 30.300 0.092 0.000 0.861 165 R HN 0.893 nan 8.270 nan 0.000 0.442 166 A N -0.273 122.582 122.820 0.059 0.000 1.908 166 A HA -0.165 4.155 4.320 0.000 0.000 0.218 166 A C 2.176 179.787 177.584 0.044 0.000 1.181 166 A CA 2.097 54.163 52.037 0.048 0.000 0.627 166 A CB -0.887 18.133 19.000 0.034 0.000 0.818 166 A HN 0.427 nan 8.150 nan 0.000 0.445 167 T N -1.403 113.174 114.554 0.039 0.000 2.737 167 T HA -0.170 4.180 4.350 0.000 0.000 0.265 167 T C 1.939 176.662 174.700 0.037 0.000 1.038 167 T CA 1.423 63.536 62.100 0.022 0.000 1.144 167 T CB -0.651 68.225 68.868 0.013 0.000 0.866 167 T HN 0.588 nan 8.240 nan 0.000 0.434 168 c N 1.520 120.168 118.600 0.081 0.000 2.413 168 c HA -0.018 4.552 4.570 0.000 0.000 0.277 168 c C 2.865 177.083 174.090 0.212 0.000 1.265 168 c CA 0.775 57.199 56.329 0.158 0.000 1.752 168 c CB -1.029 41.572 42.510 0.152 0.000 1.998 168 c HN 0.493 nan 8.230 nan 0.000 0.489 169 R N 0.189 120.778 120.500 0.149 0.000 2.120 169 R HA -0.075 4.265 4.340 0.000 0.000 0.234 169 R C 2.314 178.683 176.300 0.115 0.000 1.123 169 R CA 1.411 57.600 56.100 0.149 0.000 0.975 169 R CB -0.337 30.026 30.300 0.105 0.000 0.866 169 R HN 0.605 nan 8.270 nan 0.000 0.446 170 A N 0.788 123.645 122.820 0.062 0.000 1.929 170 A HA -0.174 4.146 4.320 0.000 0.000 0.216 170 A C 1.932 179.502 177.584 -0.024 0.000 1.176 170 A CA 1.016 53.063 52.037 0.016 0.000 0.628 170 A CB -0.165 18.827 19.000 -0.014 0.000 0.816 170 A HN 0.306 nan 8.150 nan 0.000 0.444 171 Q N -2.224 117.535 119.800 -0.068 0.000 2.137 171 Q HA -0.087 4.253 4.340 0.000 0.000 0.198 171 Q C 1.524 177.430 176.000 -0.157 0.000 0.960 171 Q CA 1.631 57.273 55.803 -0.267 0.000 0.847 171 Q CB -0.133 28.314 28.738 -0.485 0.000 0.915 171 Q HN 0.827 nan 8.270 nan 0.000 0.448 172 Y N -1.130 119.267 120.300 0.163 0.000 2.576 172 Y HA 0.079 4.629 4.550 0.000 0.000 0.282 172 Y C 2.496 178.498 175.900 0.169 0.000 1.139 172 Y CA 0.760 58.999 58.100 0.231 0.000 1.265 172 Y CB -0.174 38.465 38.460 0.298 0.000 1.376 172 Y HN -0.069 nan 8.280 nan 0.000 0.511 173 T N -0.048 114.570 114.554 0.106 0.000 2.674 173 T HA -0.195 4.155 4.350 0.000 0.000 0.265 173 T C 2.058 176.809 174.700 0.084 0.000 1.039 173 T CA 2.114 64.266 62.100 0.088 0.000 1.150 173 T CB -0.587 68.317 68.868 0.060 0.000 0.864 173 T HN 0.447 nan 8.240 nan 0.000 0.427 174 S N 1.413 117.153 115.700 0.068 0.000 2.481 174 S HA 0.180 4.650 4.470 0.000 0.000 0.231 174 S C 2.243 176.874 174.600 0.051 0.000 0.996 174 S CA 0.702 58.929 58.200 0.046 0.000 0.942 174 S CB -0.345 62.867 63.200 0.020 0.000 0.768 174 S HN 0.471 nan 8.310 nan 0.000 0.520 175 A N 1.275 124.153 122.820 0.097 0.000 1.968 175 A HA 0.333 4.653 4.320 0.000 0.000 0.217 175 A C 0.860 178.573 177.584 0.215 0.000 1.169 175 A CA 0.448 52.554 52.037 0.115 0.000 0.638 175 A CB -0.240 18.894 19.000 0.222 0.000 0.812 175 A HN 0.527 nan 8.150 nan 0.000 0.446 176 I N 1.590 122.282 120.570 0.203 0.000 2.355 176 I HA 0.278 4.448 4.170 0.000 0.000 0.288 176 I C 0.436 176.629 176.117 0.128 0.000 0.999 176 I CA -0.043 61.370 61.300 0.189 0.000 1.163 176 I CB 0.533 38.634 38.000 0.168 0.000 1.316 176 I HN 0.255 nan 8.210 nan 0.000 0.454 177 T N 1.459 116.083 114.554 0.117 0.000 2.922 177 T HA 0.360 4.710 4.350 0.000 0.000 0.281 177 T C 0.811 175.565 174.700 0.090 0.000 1.005 177 T CA -0.669 61.481 62.100 0.084 0.000 0.982 177 T CB 1.140 70.043 68.868 0.059 0.000 1.158 177 T HN 0.504 nan 8.240 nan 0.000 0.566 178 N N -0.088 118.656 118.700 0.074 0.000 2.550 178 N HA -0.032 4.708 4.740 0.000 0.000 0.186 178 N C 0.968 176.533 175.510 0.092 0.000 1.110 178 N CA 0.232 53.329 53.050 0.079 0.000 0.912 178 N CB -0.044 38.480 38.487 0.061 0.000 0.968 178 N HN 0.502 nan 8.380 nan 0.000 0.448 179 Q N -0.039 119.813 119.800 0.086 0.000 2.280 179 Q HA 0.277 4.618 4.340 0.000 0.000 0.201 179 Q C -0.424 175.657 176.000 0.135 0.000 0.890 179 Q CA 0.347 56.206 55.803 0.093 0.000 0.947 179 Q CB 0.490 29.248 28.738 0.032 0.000 1.081 179 Q HN 0.333 nan 8.270 nan 0.000 0.502 180 M N 0.296 119.988 119.600 0.153 0.000 2.591 180 M HA 0.613 5.093 4.480 0.000 0.000 0.306 180 M C -0.980 175.460 176.300 0.234 0.000 1.190 180 M CA -1.201 54.191 55.300 0.152 0.000 0.889 180 M CB 2.053 34.719 32.600 0.109 0.000 1.728 180 M HN 0.044 nan 8.290 nan 0.000 0.458 181 F N -0.605 119.390 119.950 0.075 0.000 2.643 181 F HA 0.916 5.443 4.527 0.000 0.000 0.314 181 F C -1.590 174.273 175.800 0.106 0.000 1.096 181 F CA -1.159 56.880 58.000 0.065 0.000 0.953 181 F CB 0.987 40.014 39.000 0.044 0.000 1.345 181 F HN 0.588 nan 8.300 nan 0.000 0.468 182 c N 1.461 120.137 118.600 0.128 0.000 2.719 182 c HA 1.027 5.598 4.570 0.000 0.000 0.327 182 c C -0.305 173.887 174.090 0.169 0.000 1.238 182 c CA -0.456 55.907 56.329 0.055 0.000 1.727 182 c CB 1.100 43.634 42.510 0.040 0.000 2.256 182 c HN 1.215 nan 8.230 nan 0.000 0.489 183 A N 0.715 123.633 122.820 0.163 0.000 2.513 183 A HA 0.696 5.016 4.320 0.000 0.000 0.296 183 A C -1.468 176.194 177.584 0.130 0.000 1.052 183 A CA -0.248 51.873 52.037 0.139 0.000 0.714 183 A CB 0.764 19.803 19.000 0.064 0.000 1.279 183 A HN 0.751 nan 8.150 nan 0.000 0.397 184 V N 2.950 122.882 119.914 0.029 0.000 2.435 184 V HA 0.377 4.498 4.120 0.000 0.000 0.290 184 V C 1.802 177.898 176.094 0.003 0.000 1.030 184 V CA 0.370 62.680 62.300 0.016 0.000 0.881 184 V CB 1.289 33.121 31.823 0.015 0.000 0.983 184 V HN 1.491 nan 8.190 nan 0.000 0.445 185 S N 4.086 119.782 115.700 -0.008 0.000 2.407 185 S HA -0.280 4.190 4.470 0.000 0.000 0.244 185 S C 1.601 176.186 174.600 -0.026 0.000 1.077 185 S CA 2.234 60.419 58.200 -0.026 0.000 1.159 185 S CB -0.792 62.393 63.200 -0.024 0.000 1.045 185 S HN 1.213 nan 8.310 nan 0.000 0.438 186 S N 1.199 116.892 115.700 -0.012 0.000 2.710 186 S HA 0.515 4.985 4.470 0.000 0.000 0.224 186 S C 0.991 175.593 174.600 0.004 0.000 0.948 186 S CA -0.004 58.192 58.200 -0.007 0.000 0.949 186 S CB -1.004 62.194 63.200 -0.004 0.000 0.778 186 S HN 1.837 nan 8.310 nan 0.000 0.498 187 G N 1.479 110.285 108.800 0.010 0.000 2.854 187 G HA2 -0.093 3.867 3.960 0.000 0.000 0.686 187 G HA3 -0.093 3.867 3.960 0.000 0.000 0.686 187 G C -0.484 174.428 174.900 0.020 0.000 1.202 187 G CA -0.484 44.630 45.100 0.022 0.000 0.878 187 G HN 0.631 nan 8.290 nan 0.000 0.583 188 K N 0.437 120.852 120.400 0.026 0.000 7.188 188 K HA -0.023 4.297 4.320 0.000 0.000 0.734 188 K C -0.593 176.031 176.600 0.040 0.000 2.514 188 K CA 1.357 57.661 56.287 0.029 0.000 1.818 188 K CB -0.194 32.323 32.500 0.028 0.000 2.025 188 K HN 1.110 nan 8.250 nan 0.000 0.292 189 D N 0.033 120.457 120.400 0.039 0.000 2.694 189 D HA 0.233 4.873 4.640 0.000 0.000 0.260 189 D C -0.862 175.462 176.300 0.040 0.000 1.250 189 D CA 0.096 54.125 54.000 0.050 0.000 0.763 189 D CB 1.440 42.259 40.800 0.033 0.000 1.311 189 D HN 0.354 nan 8.370 nan 0.000 0.420 190 S N -0.262 115.468 115.700 0.051 0.000 2.624 190 S HA 0.704 5.175 4.470 0.000 0.000 0.263 190 S C 0.227 174.814 174.600 -0.021 0.000 1.287 190 S CA -0.434 57.774 58.200 0.013 0.000 0.990 190 S CB 1.402 64.613 63.200 0.018 0.000 0.950 190 S HN 0.675 nan 8.310 nan 0.000 0.561 191 c N -0.381 118.205 118.600 -0.023 0.000 3.293 191 c HA 0.499 5.069 4.570 0.000 0.000 0.362 191 c C -1.351 172.724 174.090 -0.024 0.000 1.539 191 c CA -0.543 55.772 56.329 -0.023 0.000 1.201 191 c CB 0.969 43.474 42.510 -0.008 0.000 1.770 191 c HN 0.994 nan 8.230 nan 0.000 0.440 192 Q N 0.710 120.494 119.800 -0.028 0.000 2.263 192 Q HA 0.416 4.756 4.340 0.000 0.000 0.289 192 Q C 0.948 176.936 176.000 -0.020 0.000 1.061 192 Q CA 2.128 57.905 55.803 -0.042 0.000 0.927 192 Q CB 0.210 28.917 28.738 -0.052 0.000 1.154 192 Q HN 1.480 nan 8.270 nan 0.000 0.378 193 G N 2.750 111.531 108.800 -0.031 0.000 2.195 193 G HA2 -0.208 3.752 3.960 0.000 0.000 0.224 193 G HA3 -0.208 3.752 3.960 0.000 0.000 0.224 193 G C 0.365 175.310 174.900 0.075 0.000 0.990 193 G CA 0.099 45.212 45.100 0.022 0.000 0.639 193 G HN 0.628 nan 8.290 nan 0.000 0.514 194 D N 0.825 121.253 120.400 0.046 0.000 2.360 194 D HA 0.234 4.874 4.640 0.000 0.000 0.210 194 D C 1.217 177.551 176.300 0.058 0.000 1.047 194 D CA 0.454 54.489 54.000 0.060 0.000 0.854 194 D CB 0.330 41.142 40.800 0.020 0.000 0.936 194 D HN 0.298 nan 8.370 nan 0.000 0.514 195 S N -0.342 115.386 115.700 0.047 0.000 2.573 195 S HA 0.252 4.722 4.470 0.000 0.000 0.297 195 S C 1.566 176.191 174.600 0.041 0.000 1.280 195 S CA 1.029 59.269 58.200 0.067 0.000 1.061 195 S CB 0.726 64.041 63.200 0.191 0.000 0.812 195 S HN 0.512 nan 8.310 nan 0.000 0.500 196 G N 2.613 111.411 108.800 -0.003 0.000 2.284 196 G HA2 -0.204 3.756 3.960 0.000 0.000 0.247 196 G HA3 -0.204 3.756 3.960 0.000 0.000 0.247 196 G C 0.452 175.398 174.900 0.078 0.000 1.012 196 G CA 0.005 45.109 45.100 0.006 0.000 0.618 196 G HN 1.155 nan 8.290 nan 0.000 0.521 197 G N 1.433 110.291 108.800 0.098 0.000 2.594 197 G HA2 0.544 4.504 3.960 0.000 0.000 0.243 197 G HA3 0.544 4.504 3.960 0.000 0.000 0.243 197 G C -1.737 173.232 174.900 0.116 0.000 1.229 197 G CA -0.093 45.073 45.100 0.109 0.000 0.843 197 G HN 0.375 nan 8.290 nan 0.000 0.578 198 P HA 0.248 nan 4.420 nan 0.000 0.275 198 P C -0.620 176.745 177.300 0.109 0.000 1.227 198 P CA -0.129 63.076 63.100 0.174 0.000 0.781 198 P CB 1.641 33.554 31.700 0.354 0.000 0.906 199 I N 3.703 124.357 120.570 0.141 0.000 2.465 199 I HA 0.398 4.568 4.170 0.000 0.000 0.291 199 I C 0.013 176.211 176.117 0.135 0.000 1.014 199 I CA -0.872 60.473 61.300 0.075 0.000 1.093 199 I CB 1.803 39.719 38.000 -0.140 0.000 1.267 199 I HN 0.241 nan 8.210 nan 0.000 0.431 200 V N 2.715 122.723 119.914 0.156 0.000 4.504 200 V HA 0.561 4.681 4.120 0.000 0.000 0.298 200 V C 0.614 176.761 176.094 0.088 0.000 1.446 200 V CA 0.388 62.786 62.300 0.163 0.000 0.890 200 V CB 0.782 32.784 31.823 0.298 0.000 1.281 200 V HN 0.727 nan 8.190 nan 0.000 0.461 201 S N -1.350 114.353 115.700 0.005 0.000 2.535 201 S HA 0.120 4.590 4.470 0.000 0.000 0.214 201 S C 1.327 175.925 174.600 -0.003 0.000 0.980 201 S CA 0.721 58.920 58.200 -0.001 0.000 0.907 201 S CB -0.005 63.190 63.200 -0.009 0.000 0.790 201 S HN 0.711 nan 8.310 nan 0.000 0.510 202 S N 2.361 118.064 115.700 0.004 0.000 2.631 202 S HA 0.230 4.700 4.470 0.000 0.000 0.217 202 S C 0.470 175.089 174.600 0.032 0.000 0.958 202 S CA -0.090 58.115 58.200 0.008 0.000 0.920 202 S CB -0.511 62.691 63.200 0.003 0.000 0.776 202 S HN 0.585 nan 8.310 nan 0.000 0.517 203 N N 1.460 120.192 118.700 0.053 0.000 2.753 203 N HA -0.135 4.606 4.740 0.000 0.000 0.251 203 N C -0.103 175.495 175.510 0.146 0.000 1.097 203 N CA 1.032 54.161 53.050 0.132 0.000 0.786 203 N CB -1.854 36.716 38.487 0.138 0.000 1.137 203 N HN 0.355 nan 8.380 nan 0.000 0.566 210 I N 0.813 121.401 120.570 0.030 0.000 3.941 210 I HA 0.816 4.986 4.170 0.000 0.000 0.321 210 I C 0.714 176.919 176.117 0.147 0.000 1.284 210 I CA 0.551 61.841 61.300 -0.018 0.000 1.226 210 I CB 0.636 38.528 38.000 -0.179 0.000 1.045 210 I HN 0.591 nan 8.210 nan 0.000 0.420 211 G N 0.867 109.821 108.800 0.257 0.000 2.506 211 G HA2 0.707 4.667 3.960 0.000 0.000 0.292 211 G HA3 0.707 4.667 3.960 0.000 0.000 0.292 211 G C -2.096 172.963 174.900 0.264 0.000 1.425 211 G CA -0.229 45.101 45.100 0.384 0.000 0.788 211 G HN 0.339 nan 8.290 nan 0.000 0.490 212 A N -0.394 122.581 122.820 0.258 0.000 2.371 212 A HA 0.765 5.085 4.320 0.000 0.000 0.311 212 A C -0.037 177.672 177.584 0.208 0.000 1.068 212 A CA -0.539 51.619 52.037 0.202 0.000 0.744 212 A CB 1.684 20.752 19.000 0.113 0.000 1.239 212 A HN 1.528 nan 8.150 nan 0.000 0.435 213 V N 1.945 121.964 119.914 0.175 0.000 2.720 213 V HA 0.199 4.320 4.120 0.000 0.000 0.307 213 V C 1.185 177.221 176.094 -0.098 0.000 1.071 213 V CA 1.560 63.822 62.300 -0.064 0.000 1.199 213 V CB 0.964 32.781 31.823 -0.010 0.000 0.900 213 V HN 1.147 nan 8.190 nan 0.000 0.494 214 S N 4.017 119.602 115.700 -0.191 0.000 4.098 214 S HA 0.373 4.844 4.470 0.000 0.000 0.193 214 S C -0.361 174.378 174.600 0.231 0.000 1.049 214 S CA 0.088 58.347 58.200 0.099 0.000 1.034 214 S CB 0.569 63.824 63.200 0.091 0.000 1.380 214 S HN 0.889 nan 8.310 nan 0.000 0.629 215 W N 0.597 121.780 121.300 -0.195 0.000 2.961 215 W HA 0.666 5.327 4.660 0.000 0.000 0.368 215 W C -0.518 175.857 176.519 -0.241 0.000 1.213 215 W CA -0.432 56.795 57.345 -0.197 0.000 1.173 215 W CB 0.410 29.767 29.460 -0.172 0.000 1.487 215 W HN 0.741 nan 8.180 nan 0.000 0.585 216 G N 0.354 109.198 108.800 0.073 0.000 2.356 216 G HA2 0.180 4.141 3.960 0.000 0.000 0.294 216 G HA3 0.180 4.141 3.960 0.000 0.000 0.294 216 G C -2.267 172.769 174.900 0.225 0.000 1.423 216 G CA -1.067 44.003 45.100 -0.049 0.000 0.806 216 G HN 0.845 nan 8.290 nan 0.000 0.527 220 c N 0.881 119.486 118.600 0.009 0.000 3.246 220 c HA 0.812 5.382 4.570 0.000 0.000 0.204 220 c C 0.106 174.212 174.090 0.026 0.000 1.879 220 c CA -0.513 55.823 56.329 0.012 0.000 1.318 220 c CB -1.215 41.296 42.510 0.001 0.000 2.288 220 c HN 0.590 nan 8.230 nan 0.000 0.530 221 R N 0.457 121.003 120.500 0.077 0.000 3.197 221 R HA 0.208 4.548 4.340 0.000 0.000 0.261 221 R C -3.332 173.030 176.300 0.103 0.000 1.015 221 R CA -0.872 55.291 56.100 0.104 0.000 0.949 221 R CB 0.952 31.347 30.300 0.158 0.000 1.256 221 R HN -0.054 nan 8.270 nan 0.000 0.514 222 P HA 0.087 nan 4.420 nan 0.000 0.268 222 P C -0.480 176.791 177.300 -0.048 0.000 1.204 222 P CA 0.109 63.219 63.100 0.016 0.000 0.768 222 P CB 0.358 32.063 31.700 0.008 0.000 0.842 223 N N 0.080 118.691 118.700 -0.148 0.000 2.782 223 N HA -0.219 4.521 4.740 0.000 0.000 0.251 223 N C -1.058 174.026 175.510 -0.711 0.000 1.101 223 N CA 1.145 53.971 53.050 -0.373 0.000 0.764 223 N CB -1.815 36.407 38.487 -0.443 0.000 1.122 223 N HN 0.493 nan 8.380 nan 0.000 0.561 224 Y N 0.300 120.534 120.300 -0.111 0.000 2.445 224 Y HA 0.322 4.872 4.550 0.000 0.000 0.332 224 Y C 0.296 176.193 175.900 -0.004 0.000 1.037 224 Y CA -0.594 57.407 58.100 -0.166 0.000 1.296 224 Y CB 1.145 39.511 38.460 -0.156 0.000 1.099 224 Y HN -0.159 nan 8.280 nan 0.000 0.496 225 S N 1.167 116.974 115.700 0.179 0.000 2.579 225 S HA 0.357 4.828 4.470 0.000 0.000 0.275 225 S C 0.750 175.403 174.600 0.089 0.000 1.345 225 S CA -0.281 58.007 58.200 0.146 0.000 1.031 225 S CB 0.737 64.015 63.200 0.129 0.000 0.892 225 S HN 0.844 nan 8.310 nan 0.000 0.529 226 G N 0.625 109.420 108.800 -0.009 0.000 2.406 226 G HA2 0.431 4.391 3.960 0.000 0.000 0.251 226 G HA3 0.431 4.391 3.960 0.000 0.000 0.251 226 G C -0.575 174.052 174.900 -0.454 0.000 1.271 226 G CA -0.422 44.538 45.100 -0.234 0.000 0.859 226 G HN 0.548 nan 8.290 nan 0.000 0.540 227 V N 2.608 121.976 119.914 -0.909 0.000 2.435 227 V HA 0.437 4.557 4.120 0.000 0.000 0.290 227 V C -0.875 174.595 176.094 -1.041 0.000 1.030 227 V CA -0.669 61.008 62.300 -1.039 0.000 0.881 227 V CB 0.863 31.571 31.823 -1.858 0.000 0.983 227 V HN 0.627 nan 8.190 nan 0.000 0.445 228 Y N 1.769 121.673 120.300 -0.660 0.000 2.446 228 Y HA 0.709 5.259 4.550 0.000 0.000 0.345 228 Y C 0.504 176.204 175.900 -0.332 0.000 0.984 228 Y CA -0.785 56.961 58.100 -0.589 0.000 1.058 228 Y CB 1.839 39.645 38.460 -1.090 0.000 1.220 228 Y HN 0.743 nan 8.280 nan 0.000 0.455 229 A N 1.715 124.556 122.820 0.034 0.000 2.440 229 A HA 0.384 4.705 4.320 0.000 0.000 0.251 229 A C 0.236 177.974 177.584 0.258 0.000 1.089 229 A CA -0.202 51.910 52.037 0.124 0.000 0.779 229 A CB 0.166 19.223 19.000 0.096 0.000 1.022 229 A HN 0.593 nan 8.150 nan 0.000 0.492 230 S N 2.403 118.281 115.700 0.297 0.000 2.422 230 S HA 0.315 4.785 4.470 0.000 0.000 0.298 230 S C 1.140 175.878 174.600 0.230 0.000 1.118 230 S CA -0.700 57.735 58.200 0.393 0.000 1.083 230 S CB 0.502 63.917 63.200 0.357 0.000 0.971 230 S HN 0.572 nan 8.310 nan 0.000 0.478 231 V N 6.044 126.078 119.914 0.202 0.000 2.295 231 V HA -0.087 4.033 4.120 0.000 0.000 0.246 231 V C 2.656 178.805 176.094 0.092 0.000 1.049 231 V CA 2.433 64.814 62.300 0.134 0.000 1.024 231 V CB -1.379 30.499 31.823 0.092 0.000 0.648 231 V HN 0.946 nan 8.190 nan 0.000 0.447 232 G N -0.177 108.649 108.800 0.044 0.000 2.491 232 G HA2 -0.273 3.688 3.960 0.000 0.000 0.218 232 G HA3 -0.273 3.688 3.960 0.000 0.000 0.218 232 G C 1.698 176.632 174.900 0.056 0.000 1.180 232 G CA 1.100 46.214 45.100 0.023 0.000 0.774 232 G HN 0.646 nan 8.290 nan 0.000 0.562 233 A N -0.395 122.472 122.820 0.078 0.000 2.121 233 A HA 0.306 4.627 4.320 0.000 0.000 0.218 233 A C 1.948 179.607 177.584 0.125 0.000 1.154 233 A CA 0.865 52.958 52.037 0.093 0.000 0.679 233 A CB -0.136 18.926 19.000 0.102 0.000 0.795 233 A HN 0.379 nan 8.150 nan 0.000 0.458 234 L N -1.934 119.382 121.223 0.156 0.000 3.122 234 L HA 0.234 4.574 4.340 0.000 0.000 0.274 234 L C 1.784 178.802 176.870 0.246 0.000 1.222 234 L CA -0.308 54.673 54.840 0.235 0.000 1.028 234 L CB 0.303 42.516 42.059 0.256 0.000 1.386 234 L HN 0.160 nan 8.230 nan 0.000 0.578 235 R N 0.460 121.051 120.500 0.152 0.000 2.117 235 R HA -0.164 4.176 4.340 0.000 0.000 0.243 235 R C 2.349 178.703 176.300 0.090 0.000 1.143 235 R CA 2.042 58.203 56.100 0.102 0.000 0.968 235 R CB -0.572 29.761 30.300 0.055 0.000 0.863 235 R HN 0.231 nan 8.270 nan 0.000 0.444 236 S N -0.653 115.112 115.700 0.108 0.000 2.353 236 S HA -0.189 4.281 4.470 0.000 0.000 0.222 236 S C 1.706 176.354 174.600 0.080 0.000 1.035 236 S CA 1.442 59.688 58.200 0.076 0.000 1.025 236 S CB -0.589 62.666 63.200 0.092 0.000 0.902 236 S HN 0.468 nan 8.310 nan 0.000 0.440 237 F N 2.065 122.036 119.950 0.035 0.000 2.091 237 F HA -0.107 4.420 4.527 0.001 0.000 0.299 237 F C 1.820 177.672 175.800 0.087 0.000 1.103 237 F CA 1.691 59.716 58.000 0.041 0.000 1.228 237 F CB -0.579 38.444 39.000 0.038 0.000 0.984 237 F HN 0.253 nan 8.300 nan 0.000 0.477 238 I N 0.279 120.791 120.570 -0.096 0.000 2.142 238 I HA -0.290 3.880 4.170 0.000 0.000 0.240 238 I C 2.062 178.053 176.117 -0.209 0.000 1.078 238 I CA 1.619 62.790 61.300 -0.215 0.000 1.343 238 I CB -0.721 37.270 38.000 -0.015 0.000 1.046 238 I HN 0.070 nan 8.210 nan 0.000 0.405 239 D N 0.460 120.779 120.400 -0.136 0.000 2.182 239 D HA -0.143 4.498 4.640 0.000 0.000 0.201 239 D C 2.188 178.365 176.300 -0.205 0.000 0.986 239 D CA 1.459 55.377 54.000 -0.136 0.000 0.847 239 D CB -0.332 40.413 40.800 -0.093 0.000 0.942 239 D HN 0.305 nan 8.370 nan 0.000 0.467 240 T N -0.374 113.997 114.554 -0.304 0.000 2.812 240 T HA -0.130 4.220 4.350 0.000 0.000 0.264 240 T C 1.367 175.714 174.700 -0.588 0.000 1.042 240 T CA 0.896 62.703 62.100 -0.487 0.000 1.140 240 T CB -0.173 68.284 68.868 -0.685 0.000 0.870 240 T HN 0.211 nan 8.240 nan 0.000 0.445 241 Y N 0.720 120.842 120.300 -0.296 0.000 2.449 241 Y HA 0.623 5.173 4.550 0.000 0.000 0.254 241 Y C 1.352 177.113 175.900 -0.231 0.000 1.140 241 Y CA -1.137 56.795 58.100 -0.280 0.000 1.272 241 Y CB -0.317 37.894 38.460 -0.415 0.000 1.114 241 Y HN 0.150 nan 8.280 nan 0.000 0.525 242 A N 0.000 122.748 122.820 -0.120 0.000 2.254 242 A HA 0.000 4.320 4.320 0.000 0.000 0.244 242 A CA 0.000 51.971 52.037 -0.110 0.000 0.836 242 A CB 0.000 18.926 19.000 -0.124 0.000 0.831 242 A HN 0.000 nan 8.150 nan 0.000 0.486