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 2iy8_1_A DATA FIRST_RESID 25 DATA SEQUENCE SKTITLYLDP ASLPALNQLX DFTQNNEDKT HPRIFGLSRF KIPDNIITQY DATA SEQUENCE QNIHFVELKD NRPTEALFTI LDQYPGNIEL NIHLNIAHSV QLIRPILAYR DATA SEQUENCE FKHLDRVSIQ QLNLYDDGSX EYVDLEKEEN KDISAEIKQA EKQLSHYLLT DATA SEQUENCE GKIKFDNPTI ARYVWQSAFP VKYHFLSTDY FEKAEFLQPL KEYLAENYQK DATA SEQUENCE XDWTAYQQLT PEQQAFYLTL VGFNDEVKQS LEVQQAKFIF TGTTTWEGNT DATA SEQUENCE EVREYYAQQQ LNLLNHFTQA EGDLFIGDHY KIYFKGHPRG GEINDYILNN DATA SEQUENCE AKNITNIPAN ISFEVLXXTG LLPDKVGGVA SSLYFSLPKE KISHIIFTXX DATA SEQUENCE XXXXXXXXXX NNPYVKVXRR LGIIDESQVI FWDSLKELG 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 25 S HA 0.000 nan 4.470 nan 0.000 0.327 25 S C 0.000 174.595 174.600 -0.009 0.000 1.055 25 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 25 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 26 K N 2.173 122.559 120.400 -0.024 0.000 2.156 26 K HA 0.649 4.971 4.320 0.003 0.000 0.254 26 K C -0.776 175.768 176.600 -0.093 0.000 0.950 26 K CA -0.827 55.430 56.287 -0.049 0.000 0.849 26 K CB 1.898 34.371 32.500 -0.045 0.000 1.100 26 K HN 0.486 nan 8.250 nan 0.000 0.434 27 T N 2.634 117.117 114.554 -0.118 0.000 2.772 27 T HA 0.408 4.760 4.350 0.003 0.000 0.288 27 T C -0.446 174.065 174.700 -0.314 0.000 0.994 27 T CA -0.571 61.457 62.100 -0.121 0.000 0.951 27 T CB 0.287 69.189 68.868 0.057 0.000 0.933 27 T HN 0.246 nan 8.240 nan 0.000 0.447 28 I N 2.818 123.193 120.570 -0.325 0.000 2.392 28 I HA 0.354 4.526 4.170 0.003 0.000 0.295 28 I C 0.672 176.608 176.117 -0.301 0.000 0.985 28 I CA -0.112 60.924 61.300 -0.439 0.000 1.221 28 I CB 1.860 39.569 38.000 -0.485 0.000 1.366 28 I HN 0.465 nan 8.210 nan 0.000 0.467 29 T N 6.904 121.278 114.554 -0.300 0.000 2.779 29 T HA 0.663 5.015 4.350 0.003 0.000 0.280 29 T C -0.616 173.759 174.700 -0.541 0.000 0.987 29 T CA -0.394 61.518 62.100 -0.312 0.000 0.966 29 T CB 0.637 69.390 68.868 -0.192 0.000 0.933 29 T HN 0.104 nan 8.240 nan 0.000 0.442 30 L N 3.864 124.793 121.223 -0.490 0.000 2.322 30 L HA 0.508 4.850 4.340 0.003 0.000 0.281 30 L C -1.080 175.507 176.870 -0.471 0.000 1.014 30 L CA -0.637 53.924 54.840 -0.466 0.000 0.815 30 L CB 0.973 42.864 42.059 -0.280 0.000 1.247 30 L HN 0.586 nan 8.230 nan 0.000 0.421 31 Y N 4.382 124.532 120.300 -0.250 0.000 2.388 31 Y HA 0.646 5.198 4.550 0.003 0.000 0.328 31 Y C -0.465 175.398 175.900 -0.062 0.000 0.963 31 Y CA -0.659 57.336 58.100 -0.175 0.000 1.240 31 Y CB 0.958 39.222 38.460 -0.328 0.000 1.118 31 Y HN 0.327 nan 8.280 nan 0.000 0.484 32 L N 3.410 124.714 121.223 0.135 0.000 2.365 32 L HA 0.734 5.076 4.340 0.003 0.000 0.273 32 L C -1.124 175.818 176.870 0.119 0.000 1.000 32 L CA -0.786 54.115 54.840 0.101 0.000 0.819 32 L CB 2.383 44.469 42.059 0.046 0.000 1.284 32 L HN 0.448 nan 8.230 nan 0.000 0.418 33 D N 2.713 123.181 120.400 0.113 0.000 2.625 33 D HA 0.188 4.830 4.640 0.003 0.000 0.203 33 D C -2.473 173.896 176.300 0.115 0.000 1.230 33 D CA -0.604 53.468 54.000 0.120 0.000 0.784 33 D CB 2.546 43.414 40.800 0.113 0.000 1.936 33 D HN 0.150 nan 8.370 nan 0.000 0.522 34 P HA 0.243 nan 4.420 nan 0.000 0.252 34 P C 0.249 177.603 177.300 0.089 0.000 1.218 34 P CA 0.148 63.277 63.100 0.047 0.000 0.807 34 P CB 0.781 32.442 31.700 -0.065 0.000 1.072 35 A N 0.051 122.956 122.820 0.141 0.000 3.623 35 A HA 0.568 4.889 4.320 0.003 0.000 0.157 35 A C 1.763 179.492 177.584 0.242 0.000 1.850 35 A CA 0.389 52.536 52.037 0.183 0.000 1.186 35 A CB -0.410 18.711 19.000 0.202 0.000 1.824 35 A HN -0.024 nan 8.150 nan 0.000 0.710 36 S N -1.872 113.973 115.700 0.242 0.000 3.200 36 S HA 0.209 4.681 4.470 0.003 0.000 0.209 36 S C 1.838 176.576 174.600 0.230 0.000 0.869 36 S CA 0.179 58.562 58.200 0.305 0.000 0.820 36 S CB -0.527 62.812 63.200 0.232 0.000 0.834 36 S HN 0.404 nan 8.310 nan 0.000 0.622 37 L N 2.734 124.086 121.223 0.215 0.000 2.011 37 L HA -0.141 4.200 4.340 0.003 0.000 0.225 37 L C -0.773 176.138 176.870 0.069 0.000 1.084 37 L CA 2.509 57.473 54.840 0.206 0.000 0.791 37 L CB -3.007 39.206 42.059 0.256 0.000 0.898 37 L HN 0.205 nan 8.230 nan 0.000 0.440 38 P HA -0.201 nan 4.420 nan 0.000 0.214 38 P C 1.749 178.885 177.300 -0.274 0.000 1.169 38 P CA 2.288 65.345 63.100 -0.071 0.000 0.908 38 P CB -0.139 31.630 31.700 0.115 0.000 0.791 39 A N -0.651 122.067 122.820 -0.171 0.000 1.915 39 A HA -0.255 4.067 4.320 0.003 0.000 0.220 39 A C 2.295 179.558 177.584 -0.534 0.000 1.198 39 A CA 2.076 53.890 52.037 -0.372 0.000 0.647 39 A CB -1.859 16.886 19.000 -0.424 0.000 0.825 39 A HN 0.126 nan 8.150 nan 0.000 0.456 40 L N -0.485 120.516 121.223 -0.371 0.000 2.079 40 L HA -0.244 4.098 4.340 0.003 0.000 0.210 40 L C 2.486 179.273 176.870 -0.138 0.000 1.081 40 L CA 1.514 56.246 54.840 -0.180 0.000 0.752 40 L CB -0.641 41.490 42.059 0.120 0.000 0.896 40 L HN 0.499 nan 8.230 nan 0.000 0.433 41 N N -0.396 118.116 118.700 -0.312 0.000 2.135 41 N HA -0.163 4.579 4.740 0.003 0.000 0.186 41 N C 1.844 177.057 175.510 -0.495 0.000 1.027 41 N CA 1.145 53.920 53.050 -0.459 0.000 0.849 41 N CB -0.147 37.882 38.487 -0.764 0.000 1.002 41 N HN 0.476 nan 8.380 nan 0.000 0.425 42 Q N 0.612 120.039 119.800 -0.622 0.000 2.135 42 Q HA -0.022 4.320 4.340 0.003 0.000 0.204 42 Q C 0.905 176.572 176.000 -0.555 0.000 0.981 42 Q CA 0.708 56.178 55.803 -0.554 0.000 0.856 42 Q CB 0.005 28.505 28.738 -0.396 0.000 0.902 42 Q HN 0.326 nan 8.270 nan 0.000 0.425 46 F N 2.039 121.868 119.950 -0.201 0.000 2.126 46 F HA -0.035 4.494 4.527 0.003 0.000 0.299 46 F C 1.889 177.676 175.800 -0.023 0.000 1.096 46 F CA 2.464 60.400 58.000 -0.108 0.000 1.255 46 F CB -0.896 37.979 39.000 -0.209 0.000 0.997 46 F HN 0.048 nan 8.300 nan 0.000 0.479 47 T N 0.636 115.046 114.554 -0.241 0.000 2.746 47 T HA -0.237 4.115 4.350 0.003 0.000 0.267 47 T C 1.764 176.279 174.700 -0.309 0.000 1.039 47 T CA 1.777 63.659 62.100 -0.363 0.000 1.142 47 T CB -0.382 68.485 68.868 -0.001 0.000 0.866 47 T HN 0.439 nan 8.240 nan 0.000 0.444 48 Q N 0.889 120.590 119.800 -0.165 0.000 2.439 48 Q HA 0.007 4.349 4.340 0.003 0.000 0.211 48 Q C 1.042 176.972 176.000 -0.116 0.000 0.978 48 Q CA 0.640 56.363 55.803 -0.134 0.000 0.897 48 Q CB 0.008 28.694 28.738 -0.087 0.000 0.956 48 Q HN 0.444 nan 8.270 nan 0.000 0.483 49 N N 0.168 118.804 118.700 -0.108 0.000 2.197 49 N HA 0.004 4.746 4.740 0.003 0.000 0.228 49 N C 0.332 175.820 175.510 -0.038 0.000 1.212 49 N CA 0.060 53.082 53.050 -0.047 0.000 0.883 49 N CB 0.178 38.679 38.487 0.023 0.000 1.107 49 N HN 0.458 nan 8.380 nan 0.000 0.519 50 N N 0.734 119.306 118.700 -0.213 0.000 2.635 50 N HA -0.146 4.596 4.740 0.003 0.000 0.191 50 N C 1.358 176.868 175.510 0.000 0.000 1.155 50 N CA 0.450 53.393 53.050 -0.179 0.000 0.927 50 N CB 0.200 38.236 38.487 -0.751 0.000 0.976 50 N HN 0.048 nan 8.380 nan 0.000 0.448 51 E N 1.871 122.043 120.200 -0.048 0.000 2.107 51 E HA -0.188 4.164 4.350 0.003 0.000 0.191 51 E C -0.135 176.484 176.600 0.031 0.000 0.982 51 E CA 0.728 57.108 56.400 -0.034 0.000 0.809 51 E CB -0.356 29.313 29.700 -0.052 0.000 0.756 51 E HN 0.337 nan 8.360 nan 0.000 0.459 52 D N 1.126 121.578 120.400 0.087 0.000 2.416 52 D HA 0.009 4.651 4.640 0.003 0.000 0.240 52 D C 0.271 176.721 176.300 0.251 0.000 1.250 52 D CA -0.063 54.015 54.000 0.131 0.000 0.967 52 D CB 0.612 41.482 40.800 0.116 0.000 1.059 52 D HN -0.149 nan 8.370 nan 0.000 0.512 53 K N 0.617 121.106 120.400 0.147 0.000 2.365 53 K HA -0.028 4.294 4.320 0.003 0.000 0.199 53 K C 1.545 178.280 176.600 0.224 0.000 1.045 53 K CA 0.809 57.160 56.287 0.106 0.000 0.962 53 K CB 0.179 32.605 32.500 -0.124 0.000 0.759 53 K HN 0.416 nan 8.250 nan 0.000 0.469 54 T N -2.866 111.809 114.554 0.201 0.000 3.182 54 T HA 0.092 4.444 4.350 0.003 0.000 0.277 54 T C 0.017 174.832 174.700 0.192 0.000 1.013 54 T CA -0.633 61.575 62.100 0.180 0.000 0.900 54 T CB -0.321 68.614 68.868 0.113 0.000 1.098 54 T HN 0.113 nan 8.240 nan 0.000 0.543 55 H N 2.689 121.839 119.070 0.134 0.000 2.722 55 H HA 0.253 4.811 4.556 0.003 0.000 0.328 55 H C -2.771 172.575 175.328 0.030 0.000 1.067 55 H CA -1.673 54.416 56.048 0.069 0.000 1.447 55 H CB 1.282 31.083 29.762 0.065 0.000 1.469 55 H HN 0.069 nan 8.280 nan 0.000 0.544 56 P HA 0.079 nan 4.420 nan 0.000 0.264 56 P C -0.730 176.355 177.300 -0.358 0.000 1.236 56 P CA 0.443 63.339 63.100 -0.340 0.000 0.811 56 P CB 0.011 31.367 31.700 -0.573 0.000 0.840 57 R N 3.605 123.974 120.500 -0.219 0.000 2.562 57 R HA 0.638 4.980 4.340 0.003 0.000 0.298 57 R C -0.305 175.738 176.300 -0.429 0.000 0.961 57 R CA -0.815 55.056 56.100 -0.382 0.000 0.881 57 R CB 2.009 32.042 30.300 -0.445 0.000 1.159 57 R HN 0.398 nan 8.270 nan 0.000 0.450 58 I N 3.541 123.786 120.570 -0.541 0.000 2.420 58 I HA 0.284 4.456 4.170 0.003 0.000 0.282 58 I C -0.870 174.976 176.117 -0.450 0.000 1.019 58 I CA -0.565 60.502 61.300 -0.389 0.000 1.130 58 I CB 0.958 38.802 38.000 -0.260 0.000 1.262 58 I HN 0.388 nan 8.210 nan 0.000 0.454 59 F N 3.712 123.498 119.950 -0.273 0.000 2.411 59 F HA 0.470 4.999 4.527 0.003 0.000 0.355 59 F C 1.168 177.000 175.800 0.053 0.000 1.117 59 F CA -0.394 57.558 58.000 -0.081 0.000 1.139 59 F CB 1.534 40.486 39.000 -0.082 0.000 1.120 59 F HN 0.479 nan 8.300 nan 0.000 0.493 60 G N 5.774 114.708 108.800 0.222 0.000 4.928 60 G HA2 0.460 4.422 3.960 0.003 0.000 0.321 60 G HA3 0.460 4.422 3.960 0.003 0.000 0.321 60 G C -0.740 174.268 174.900 0.180 0.000 1.455 60 G CA -0.342 44.859 45.100 0.168 0.000 1.081 60 G HN 0.506 nan 8.290 nan 0.000 0.569 61 L N 1.234 122.599 121.223 0.236 0.000 2.264 61 L HA 0.239 4.581 4.340 0.003 0.000 0.287 61 L C 1.309 178.295 176.870 0.195 0.000 1.039 61 L CA -0.552 54.416 54.840 0.213 0.000 0.829 61 L CB 1.600 43.792 42.059 0.223 0.000 1.211 61 L HN 0.213 nan 8.230 nan 0.000 0.427 62 S N 1.759 117.553 115.700 0.158 0.000 2.368 62 S HA -0.058 4.414 4.470 0.003 0.000 0.224 62 S C 1.690 176.346 174.600 0.094 0.000 1.029 62 S CA 1.234 59.497 58.200 0.106 0.000 0.988 62 S CB -0.040 63.202 63.200 0.069 0.000 0.838 62 S HN 0.596 nan 8.310 nan 0.000 0.462 63 R N -0.352 120.240 120.500 0.154 0.000 2.317 63 R HA 0.232 4.574 4.340 0.003 0.000 0.208 63 R C -0.883 175.241 176.300 -0.293 0.000 0.914 63 R CA 0.234 56.313 56.100 -0.035 0.000 1.060 63 R CB 0.150 30.413 30.300 -0.061 0.000 1.015 63 R HN 0.270 nan 8.270 nan 0.000 0.498 64 F N 0.521 120.455 119.950 -0.027 0.000 2.540 64 F HA 0.370 4.899 4.527 0.003 0.000 0.317 64 F C -0.066 175.676 175.800 -0.097 0.000 1.104 64 F CA -1.214 56.746 58.000 -0.067 0.000 0.913 64 F CB 1.720 40.671 39.000 -0.081 0.000 1.170 64 F HN -0.348 nan 8.300 nan 0.000 0.450 65 K N 3.694 124.097 120.400 0.005 0.000 2.358 65 K HA 0.631 4.953 4.320 0.003 0.000 0.260 65 K C -1.215 175.299 176.600 -0.143 0.000 0.956 65 K CA -0.639 55.582 56.287 -0.109 0.000 0.834 65 K CB 0.916 33.335 32.500 -0.135 0.000 1.102 65 K HN 0.553 nan 8.250 nan 0.000 0.431 66 I N 7.098 127.527 120.570 -0.235 0.000 2.471 66 I HA 0.135 4.307 4.170 0.003 0.000 0.286 66 I C -1.829 174.164 176.117 -0.207 0.000 1.079 66 I CA -2.083 59.083 61.300 -0.223 0.000 1.398 66 I CB 0.707 38.567 38.000 -0.233 0.000 1.403 66 I HN 0.538 nan 8.210 nan 0.000 0.530 67 P HA 0.034 nan 4.420 nan 0.000 0.267 67 P C -0.031 177.219 177.300 -0.084 0.000 1.209 67 P CA -0.117 62.909 63.100 -0.123 0.000 0.763 67 P CB 0.863 32.493 31.700 -0.117 0.000 0.816 68 D N 3.150 123.505 120.400 -0.075 0.000 2.204 68 D HA -0.250 4.392 4.640 0.003 0.000 0.189 68 D C 1.744 178.052 176.300 0.013 0.000 1.006 68 D CA 1.762 55.743 54.000 -0.031 0.000 0.855 68 D CB -0.655 40.126 40.800 -0.032 0.000 0.946 68 D HN 0.554 nan 8.370 nan 0.000 0.448 69 N N 1.061 119.761 118.700 0.001 0.000 2.132 69 N HA -0.204 4.538 4.740 0.003 0.000 0.191 69 N C 1.819 177.369 175.510 0.067 0.000 1.015 69 N CA 1.112 54.177 53.050 0.024 0.000 0.864 69 N CB -0.441 38.049 38.487 0.004 0.000 1.006 69 N HN 0.273 nan 8.380 nan 0.000 0.430 70 I N 1.319 121.922 120.570 0.055 0.000 2.406 70 I HA -0.019 4.153 4.170 0.003 0.000 0.249 70 I C 2.509 178.825 176.117 0.332 0.000 1.122 70 I CA 0.292 61.683 61.300 0.152 0.000 1.431 70 I CB -0.721 37.249 38.000 -0.050 0.000 1.087 70 I HN 0.062 nan 8.210 nan 0.000 0.424 71 I N 1.280 121.981 120.570 0.217 0.000 2.179 71 I HA -0.305 3.867 4.170 0.003 0.000 0.242 71 I C 2.539 178.819 176.117 0.272 0.000 1.088 71 I CA 2.052 63.517 61.300 0.274 0.000 1.357 71 I CB -0.614 37.492 38.000 0.178 0.000 1.051 71 I HN 0.300 nan 8.210 nan 0.000 0.409 72 T N -1.603 113.054 114.554 0.170 0.000 3.051 72 T HA -0.157 4.195 4.350 0.003 0.000 0.269 72 T C 1.485 176.242 174.700 0.094 0.000 1.127 72 T CA 0.816 62.986 62.100 0.117 0.000 1.107 72 T CB -0.311 68.599 68.868 0.071 0.000 0.898 72 T HN 0.487 nan 8.240 nan 0.000 0.517 73 Q N -0.488 119.379 119.800 0.111 0.000 2.425 73 Q HA 0.195 4.537 4.340 0.003 0.000 0.204 73 Q C -0.519 175.316 176.000 -0.275 0.000 0.933 73 Q CA 0.272 56.032 55.803 -0.071 0.000 0.939 73 Q CB 0.140 28.813 28.738 -0.108 0.000 1.044 73 Q HN 0.623 nan 8.270 nan 0.000 0.513 74 Y N 0.439 120.827 120.300 0.148 0.000 2.487 74 Y HA 0.370 4.922 4.550 0.003 0.000 0.337 74 Y C 0.055 176.012 175.900 0.095 0.000 1.076 74 Y CA -0.872 57.320 58.100 0.154 0.000 1.115 74 Y CB 1.561 40.160 38.460 0.232 0.000 1.235 74 Y HN -0.156 nan 8.280 nan 0.000 0.468 75 Q N 1.174 121.108 119.800 0.223 0.000 2.377 75 Q HA 0.339 4.681 4.340 0.003 0.000 0.271 75 Q C -0.737 175.326 176.000 0.104 0.000 1.077 75 Q CA -0.927 54.950 55.803 0.123 0.000 0.820 75 Q CB 1.594 30.385 28.738 0.089 0.000 1.347 75 Q HN 0.723 nan 8.270 nan 0.000 0.444 76 N N 0.958 119.673 118.700 0.025 0.000 2.758 76 N HA -0.211 4.531 4.740 0.003 0.000 0.248 76 N C -1.006 174.399 175.510 -0.176 0.000 1.076 76 N CA 0.858 53.920 53.050 0.021 0.000 0.696 76 N CB -1.211 37.391 38.487 0.193 0.000 0.979 76 N HN 0.617 nan 8.380 nan 0.000 0.550 77 I N 0.916 121.285 120.570 -0.335 0.000 2.355 77 I HA 0.242 4.414 4.170 0.003 0.000 0.288 77 I C -0.198 175.542 176.117 -0.627 0.000 0.999 77 I CA -0.527 60.578 61.300 -0.324 0.000 1.163 77 I CB 0.595 38.566 38.000 -0.048 0.000 1.316 77 I HN 0.042 nan 8.210 nan 0.000 0.454 78 H N 6.546 125.437 119.070 -0.299 0.000 2.731 78 H HA 0.493 5.051 4.556 0.003 0.000 0.368 78 H C -1.513 173.448 175.328 -0.611 0.000 1.168 78 H CA -0.504 55.372 56.048 -0.286 0.000 1.181 78 H CB 2.022 31.716 29.762 -0.114 0.000 1.743 78 H HN 0.449 nan 8.280 nan 0.000 0.547 79 F N 0.383 120.455 119.950 0.204 0.000 2.529 79 F HA 0.375 4.904 4.527 0.003 0.000 0.320 79 F C -0.074 175.777 175.800 0.086 0.000 1.118 79 F CA -0.880 57.205 58.000 0.143 0.000 0.915 79 F CB 2.239 41.298 39.000 0.098 0.000 1.161 79 F HN 0.135 nan 8.300 nan 0.000 0.445 80 V N 3.262 123.301 119.914 0.208 0.000 2.735 80 V HA 0.432 4.554 4.120 0.003 0.000 0.310 80 V C -0.636 175.514 176.094 0.094 0.000 1.061 80 V CA -0.470 61.887 62.300 0.095 0.000 0.913 80 V CB 1.882 33.708 31.823 0.004 0.000 1.005 80 V HN 0.874 nan 8.190 nan 0.000 0.428 81 E N 5.089 125.319 120.200 0.050 0.000 2.373 81 E HA 0.426 4.778 4.350 0.003 0.000 0.263 81 E C -1.420 175.187 176.600 0.012 0.000 1.073 81 E CA -0.518 55.903 56.400 0.035 0.000 0.894 81 E CB 1.150 30.860 29.700 0.016 0.000 1.008 81 E HN 0.692 nan 8.360 nan 0.000 0.420 82 L N 3.517 124.747 121.223 0.013 0.000 2.341 82 L HA 0.495 4.837 4.340 0.003 0.000 0.278 82 L C -0.282 176.578 176.870 -0.017 0.000 1.005 82 L CA -0.712 54.126 54.840 -0.003 0.000 0.818 82 L CB 1.663 43.725 42.059 0.006 0.000 1.259 82 L HN 0.530 nan 8.230 nan 0.000 0.418 83 K N 2.968 123.353 120.400 -0.025 0.000 2.535 83 K HA 0.251 4.573 4.320 0.003 0.000 0.250 83 K C -1.128 175.455 176.600 -0.030 0.000 0.948 83 K CA -0.483 55.787 56.287 -0.028 0.000 0.796 83 K CB 1.331 33.819 32.500 -0.020 0.000 1.216 83 K HN 0.568 nan 8.250 nan 0.000 0.432 84 D N 3.150 123.523 120.400 -0.045 0.000 2.723 84 D HA -0.186 4.456 4.640 0.003 0.000 0.236 84 D C -0.881 175.391 176.300 -0.046 0.000 1.138 84 D CA 1.527 55.501 54.000 -0.044 0.000 0.676 84 D CB -1.256 39.536 40.800 -0.014 0.000 1.069 84 D HN 0.939 nan 8.370 nan 0.000 0.430 85 N N -1.258 117.391 118.700 -0.086 0.000 2.754 85 N HA -0.286 4.456 4.740 0.003 0.000 0.248 85 N C -0.244 175.265 175.510 -0.002 0.000 1.093 85 N CA 1.601 54.600 53.050 -0.084 0.000 0.699 85 N CB -0.672 37.747 38.487 -0.115 0.000 1.016 85 N HN 0.801 nan 8.380 nan 0.000 0.552 86 R N -3.175 117.323 120.500 -0.004 0.000 2.594 86 R HA 0.604 4.946 4.340 0.003 0.000 0.265 86 R C -3.539 172.752 176.300 -0.014 0.000 1.070 86 R CA -1.960 54.148 56.100 0.014 0.000 0.909 86 R CB 1.412 31.735 30.300 0.039 0.000 1.243 86 R HN -0.241 nan 8.270 nan 0.000 0.455 87 P HA 0.014 nan 4.420 nan 0.000 0.267 87 P C -0.027 177.196 177.300 -0.129 0.000 1.205 87 P CA 0.106 63.163 63.100 -0.071 0.000 0.765 87 P CB 0.886 32.533 31.700 -0.087 0.000 0.828 88 T N -0.695 113.780 114.554 -0.133 0.000 2.726 88 T HA 0.087 4.439 4.350 0.003 0.000 0.294 88 T C 1.092 175.583 174.700 -0.348 0.000 1.013 88 T CA -0.366 61.632 62.100 -0.169 0.000 0.996 88 T CB 0.313 69.119 68.868 -0.104 0.000 1.016 88 T HN 0.372 nan 8.240 nan 0.000 0.529 89 E N 0.218 120.184 120.200 -0.390 0.000 2.463 89 E HA -0.041 4.311 4.350 0.003 0.000 0.201 89 E C 2.249 178.575 176.600 -0.456 0.000 1.045 89 E CA 0.538 56.516 56.400 -0.703 0.000 0.872 89 E CB -0.398 29.132 29.700 -0.283 0.000 0.797 89 E HN 0.765 nan 8.360 nan 0.000 0.538 90 A N 1.125 123.796 122.820 -0.249 0.000 2.076 90 A HA -0.180 4.142 4.320 0.003 0.000 0.220 90 A C 2.104 179.589 177.584 -0.165 0.000 1.160 90 A CA 0.863 52.820 52.037 -0.132 0.000 0.653 90 A CB -0.386 18.573 19.000 -0.069 0.000 0.801 90 A HN 0.298 nan 8.150 nan 0.000 0.455 91 L N -1.549 119.497 121.223 -0.295 0.000 2.131 91 L HA -0.061 4.281 4.340 0.003 0.000 0.210 91 L C 1.913 178.666 176.870 -0.196 0.000 1.092 91 L CA 1.833 56.511 54.840 -0.270 0.000 0.759 91 L CB -0.656 41.210 42.059 -0.322 0.000 0.903 91 L HN 0.295 nan 8.230 nan 0.000 0.435 92 F N -0.119 119.714 119.950 -0.195 0.000 2.128 92 F HA -0.070 4.459 4.527 0.003 0.000 0.295 92 F C 2.529 178.227 175.800 -0.171 0.000 1.100 92 F CA 1.356 59.204 58.000 -0.254 0.000 1.260 92 F CB -1.894 37.128 39.000 0.035 0.000 1.009 92 F HN 0.031 nan 8.300 nan 0.000 0.476 93 T N 1.652 116.267 114.554 0.102 0.000 2.737 93 T HA -0.166 4.186 4.350 0.003 0.000 0.269 93 T C 2.167 176.840 174.700 -0.046 0.000 1.040 93 T CA 1.340 63.465 62.100 0.043 0.000 1.142 93 T CB -0.336 68.547 68.868 0.026 0.000 0.861 93 T HN 0.033 nan 8.240 nan 0.000 0.456 94 I N 1.060 121.559 120.570 -0.119 0.000 2.076 94 I HA -0.117 4.055 4.170 0.003 0.000 0.237 94 I C 2.373 178.408 176.117 -0.136 0.000 1.059 94 I CA 1.228 62.387 61.300 -0.235 0.000 1.317 94 I CB -1.390 36.423 38.000 -0.312 0.000 1.037 94 I HN 0.206 nan 8.210 nan 0.000 0.398 95 L N 0.969 122.074 121.223 -0.197 0.000 2.043 95 L HA -0.241 4.101 4.340 0.003 0.000 0.212 95 L C 2.302 179.189 176.870 0.028 0.000 1.075 95 L CA 1.798 56.539 54.840 -0.165 0.000 0.752 95 L CB -1.622 40.036 42.059 -0.667 0.000 0.891 95 L HN 0.317 nan 8.230 nan 0.000 0.432 96 D N -0.446 119.965 120.400 0.018 0.000 2.228 96 D HA -0.232 4.410 4.640 0.003 0.000 0.203 96 D C 2.058 178.353 176.300 -0.008 0.000 0.988 96 D CA 0.917 54.955 54.000 0.063 0.000 0.864 96 D CB -0.036 40.811 40.800 0.078 0.000 0.928 96 D HN 0.530 nan 8.370 nan 0.000 0.469 97 Q N -0.778 118.975 119.800 -0.077 0.000 2.488 97 Q HA -0.083 4.259 4.340 0.003 0.000 0.211 97 Q C -0.139 175.582 176.000 -0.465 0.000 0.967 97 Q CA 0.527 56.164 55.803 -0.276 0.000 0.926 97 Q CB 0.111 28.604 28.738 -0.408 0.000 0.992 97 Q HN 0.430 nan 8.270 nan 0.000 0.506 98 Y N 0.305 120.564 120.300 -0.070 0.000 2.686 98 Y HA 0.205 4.757 4.550 0.003 0.000 0.331 98 Y C -1.603 174.264 175.900 -0.055 0.000 0.996 98 Y CA -2.276 55.788 58.100 -0.061 0.000 1.293 98 Y CB 1.087 39.498 38.460 -0.082 0.000 1.092 98 Y HN 0.011 nan 8.280 nan 0.000 0.524 99 P HA -0.039 nan 4.420 nan 0.000 0.223 99 P C 0.926 178.240 177.300 0.023 0.000 1.151 99 P CA 0.669 63.780 63.100 0.019 0.000 0.787 99 P CB 0.597 32.296 31.700 -0.002 0.000 0.788 100 G N 0.305 109.129 108.800 0.039 0.000 2.553 100 G HA2 0.068 4.030 3.960 0.003 0.000 0.278 100 G HA3 0.068 4.030 3.960 0.003 0.000 0.278 100 G C -0.364 174.545 174.900 0.016 0.000 1.349 100 G CA -0.657 44.458 45.100 0.025 0.000 1.037 100 G HN 0.150 nan 8.290 nan 0.000 0.508 101 N N 0.080 118.783 118.700 0.006 0.000 2.442 101 N HA 0.291 5.033 4.740 0.003 0.000 0.265 101 N C 0.095 175.597 175.510 -0.013 0.000 1.138 101 N CA -0.099 52.949 53.050 -0.003 0.000 0.956 101 N CB 0.550 39.035 38.487 -0.004 0.000 1.067 101 N HN 0.447 nan 8.380 nan 0.000 0.474 102 I N -0.892 119.663 120.570 -0.024 0.000 2.603 102 I HA 0.539 4.711 4.170 0.003 0.000 0.300 102 I C -0.661 175.419 176.117 -0.063 0.000 1.017 102 I CA -0.851 60.416 61.300 -0.055 0.000 1.098 102 I CB 2.021 39.972 38.000 -0.080 0.000 1.279 102 I HN 0.307 nan 8.210 nan 0.000 0.437 103 E N 5.580 125.729 120.200 -0.085 0.000 2.199 103 E HA 0.583 4.935 4.350 0.003 0.000 0.269 103 E C -1.358 175.165 176.600 -0.129 0.000 0.899 103 E CA -0.861 55.486 56.400 -0.088 0.000 0.772 103 E CB 3.066 32.727 29.700 -0.065 0.000 1.155 103 E HN 0.521 nan 8.360 nan 0.000 0.408 104 L N 2.560 123.694 121.223 -0.150 0.000 2.296 104 L HA 0.390 4.732 4.340 0.003 0.000 0.286 104 L C 0.005 176.744 176.870 -0.218 0.000 1.023 104 L CA -0.876 53.847 54.840 -0.194 0.000 0.812 104 L CB 0.852 42.788 42.059 -0.204 0.000 1.223 104 L HN 0.389 nan 8.230 nan 0.000 0.421 105 N N 4.713 123.283 118.700 -0.217 0.000 2.609 105 N HA 0.284 5.026 4.740 0.003 0.000 0.234 105 N C -0.985 174.329 175.510 -0.326 0.000 1.001 105 N CA -0.457 52.445 53.050 -0.247 0.000 0.926 105 N CB 0.719 39.116 38.487 -0.151 0.000 1.130 105 N HN 0.367 nan 8.380 nan 0.000 0.510 106 I N 3.756 124.092 120.570 -0.390 0.000 2.331 106 I HA 0.236 4.408 4.170 0.003 0.000 0.292 106 I C 0.484 176.322 176.117 -0.466 0.000 0.998 106 I CA -0.590 60.487 61.300 -0.371 0.000 1.267 106 I CB 0.596 38.392 38.000 -0.339 0.000 1.386 106 I HN 0.301 nan 8.210 nan 0.000 0.476 107 H N 6.949 125.923 119.070 -0.160 0.000 2.488 107 H HA 0.646 5.204 4.556 0.003 0.000 0.322 107 H C -0.504 174.847 175.328 0.040 0.000 1.078 107 H CA -0.466 55.608 56.048 0.042 0.000 1.260 107 H CB 2.333 32.225 29.762 0.216 0.000 1.425 107 H HN 0.419 nan 8.280 nan 0.000 0.471 108 L N 2.030 123.316 121.223 0.106 0.000 2.359 108 L HA 0.268 4.609 4.340 0.003 0.000 0.256 108 L C 0.407 177.379 176.870 0.170 0.000 1.026 108 L CA -1.066 53.812 54.840 0.064 0.000 0.828 108 L CB 2.153 44.131 42.059 -0.135 0.000 1.406 108 L HN 0.519 nan 8.230 nan 0.000 0.413 109 N N 1.363 120.157 118.700 0.157 0.000 2.408 109 N HA 0.256 4.998 4.740 0.003 0.000 0.257 109 N C 0.785 176.368 175.510 0.122 0.000 1.064 109 N CA -0.063 53.105 53.050 0.196 0.000 0.952 109 N CB 1.256 39.880 38.487 0.228 0.000 1.093 109 N HN 0.625 nan 8.380 nan 0.000 0.490 110 I N 3.196 123.841 120.570 0.125 0.000 2.068 110 I HA -0.371 3.801 4.170 0.003 0.000 0.238 110 I C 2.323 178.420 176.117 -0.033 0.000 1.046 110 I CA 1.745 63.089 61.300 0.075 0.000 1.306 110 I CB -0.475 37.601 38.000 0.127 0.000 1.023 110 I HN 0.648 nan 8.210 nan 0.000 0.399 111 A N 0.118 122.865 122.820 -0.121 0.000 1.927 111 A HA -0.267 4.055 4.320 0.003 0.000 0.220 111 A C 1.548 178.822 177.584 -0.517 0.000 1.185 111 A CA 2.196 54.015 52.037 -0.362 0.000 0.639 111 A CB -1.135 17.562 19.000 -0.506 0.000 0.820 111 A HN 0.682 nan 8.150 nan 0.000 0.451 112 H N -1.129 117.970 119.070 0.049 0.000 2.467 112 H HA 0.256 4.814 4.556 0.003 0.000 0.275 112 H C 1.761 177.136 175.328 0.079 0.000 1.131 112 H CA 0.335 56.414 56.048 0.051 0.000 0.989 112 H CB 0.347 30.129 29.762 0.034 0.000 1.696 112 H HN 0.573 nan 8.280 nan 0.000 0.574 113 S N -0.537 115.245 115.700 0.137 0.000 2.382 113 S HA -0.166 4.306 4.470 0.003 0.000 0.228 113 S C 2.054 176.826 174.600 0.287 0.000 1.027 113 S CA 1.151 59.428 58.200 0.129 0.000 0.991 113 S CB -0.610 62.650 63.200 0.100 0.000 0.823 113 S HN 0.231 nan 8.310 nan 0.000 0.469 114 V N 1.826 121.984 119.914 0.406 0.000 2.343 114 V HA -0.136 3.986 4.120 0.003 0.000 0.247 114 V C 3.057 179.348 176.094 0.329 0.000 1.051 114 V CA 1.834 64.403 62.300 0.448 0.000 1.036 114 V CB -0.757 31.155 31.823 0.150 0.000 0.654 114 V HN 0.460 nan 8.190 nan 0.000 0.451 115 Q N -0.452 119.482 119.800 0.223 0.000 2.083 115 Q HA -0.002 4.340 4.340 0.003 0.000 0.198 115 Q C 2.288 178.395 176.000 0.179 0.000 0.969 115 Q CA 1.276 57.193 55.803 0.190 0.000 0.838 115 Q CB -0.392 28.432 28.738 0.144 0.000 0.900 115 Q HN 0.539 nan 8.270 nan 0.000 0.436 116 L N 0.267 121.583 121.223 0.154 0.000 2.187 116 L HA -0.130 4.212 4.340 0.003 0.000 0.213 116 L C 2.268 179.185 176.870 0.079 0.000 1.100 116 L CA 0.831 55.728 54.840 0.096 0.000 0.765 116 L CB -0.221 41.882 42.059 0.074 0.000 0.904 116 L HN 0.169 nan 8.230 nan 0.000 0.437 117 I N -1.193 119.452 120.570 0.125 0.000 3.603 117 I HA -0.119 4.053 4.170 0.003 0.000 0.297 117 I C 2.571 178.811 176.117 0.205 0.000 1.269 117 I CA 0.246 61.609 61.300 0.106 0.000 1.361 117 I CB -0.045 37.992 38.000 0.062 0.000 1.063 117 I HN 0.163 nan 8.210 nan 0.000 0.448 118 R N 1.936 122.618 120.500 0.303 0.000 2.136 118 R HA -0.184 4.158 4.340 0.003 0.000 0.242 118 R C -0.639 175.815 176.300 0.256 0.000 1.131 118 R CA 2.631 58.939 56.100 0.346 0.000 0.937 118 R CB -1.382 29.118 30.300 0.333 0.000 0.863 118 R HN 0.312 nan 8.270 nan 0.000 0.435 119 P HA -0.105 nan 4.420 nan 0.000 0.226 119 P C 1.136 178.668 177.300 0.386 0.000 1.153 119 P CA 1.005 64.303 63.100 0.330 0.000 0.777 119 P CB -0.052 31.748 31.700 0.168 0.000 0.794 120 I N -0.280 120.421 120.570 0.219 0.000 2.233 120 I HA -0.127 4.045 4.170 0.003 0.000 0.243 120 I C 2.598 178.820 176.117 0.176 0.000 1.093 120 I CA 1.059 62.456 61.300 0.163 0.000 1.380 120 I CB -1.403 36.613 38.000 0.026 0.000 1.067 120 I HN -0.042 nan 8.210 nan 0.000 0.413 121 L N 0.686 121.987 121.223 0.130 0.000 2.093 121 L HA -0.123 4.219 4.340 0.003 0.000 0.208 121 L C 2.843 179.789 176.870 0.127 0.000 1.085 121 L CA 1.111 56.004 54.840 0.088 0.000 0.755 121 L CB -0.677 41.373 42.059 -0.015 0.000 0.904 121 L HN 0.163 nan 8.230 nan 0.000 0.435 122 A N -0.306 122.618 122.820 0.173 0.000 1.865 122 A HA -0.315 4.007 4.320 0.003 0.000 0.217 122 A C 2.214 179.865 177.584 0.111 0.000 1.191 122 A CA 1.862 54.003 52.037 0.172 0.000 0.623 122 A CB -1.033 18.123 19.000 0.260 0.000 0.826 122 A HN 0.479 nan 8.150 nan 0.000 0.444 123 Y N 0.166 120.447 120.300 -0.032 0.000 2.293 123 Y HA -0.180 4.372 4.550 0.003 0.000 0.291 123 Y C 2.573 178.481 175.900 0.013 0.000 1.137 123 Y CA 1.987 59.976 58.100 -0.185 0.000 1.202 123 Y CB -0.177 38.188 38.460 -0.158 0.000 0.990 123 Y HN 0.307 nan 8.280 nan 0.000 0.537 124 R N -0.427 120.156 120.500 0.139 0.000 2.073 124 R HA -0.232 4.110 4.340 0.003 0.000 0.234 124 R C 2.144 178.467 176.300 0.039 0.000 1.134 124 R CA 1.941 58.093 56.100 0.086 0.000 0.952 124 R CB -0.995 29.372 30.300 0.111 0.000 0.850 124 R HN 0.445 nan 8.270 nan 0.000 0.433 125 F N 1.977 121.877 119.950 -0.085 0.000 2.269 125 F HA -0.098 4.431 4.527 0.003 0.000 0.301 125 F C 1.559 177.241 175.800 -0.196 0.000 1.082 125 F CA 1.455 59.387 58.000 -0.113 0.000 1.360 125 F CB 0.047 38.991 39.000 -0.094 0.000 1.041 125 F HN -0.025 nan 8.300 nan 0.000 0.512 126 K N -1.195 119.001 120.400 -0.339 0.000 2.486 126 K HA -0.019 4.303 4.320 0.003 0.000 0.194 126 K C -0.117 175.923 176.600 -0.934 0.000 1.033 126 K CA 0.646 56.556 56.287 -0.628 0.000 1.004 126 K CB -0.099 32.033 32.500 -0.612 0.000 0.798 126 K HN 0.372 nan 8.250 nan 0.000 0.495 127 H N 0.087 118.896 119.070 -0.434 0.000 3.083 127 H HA 0.075 4.633 4.556 0.003 0.000 0.217 127 H C 0.557 175.757 175.328 -0.214 0.000 1.397 127 H CA -0.312 55.535 56.048 -0.337 0.000 1.248 127 H CB 0.620 30.149 29.762 -0.389 0.000 2.199 127 H HN -0.043 nan 8.280 nan 0.000 0.521 128 L N 0.932 122.070 121.223 -0.142 0.000 2.079 128 L HA -0.181 4.161 4.340 0.003 0.000 0.210 128 L C 2.040 178.887 176.870 -0.038 0.000 1.081 128 L CA 2.159 56.961 54.840 -0.062 0.000 0.752 128 L CB -1.181 40.832 42.059 -0.076 0.000 0.896 128 L HN 0.527 nan 8.230 nan 0.000 0.433 129 D N -0.882 119.482 120.400 -0.060 0.000 2.149 129 D HA -0.225 4.417 4.640 0.003 0.000 0.198 129 D C 2.325 178.618 176.300 -0.012 0.000 0.990 129 D CA 1.249 55.227 54.000 -0.037 0.000 0.839 129 D CB -0.094 40.675 40.800 -0.050 0.000 0.948 129 D HN 0.235 nan 8.370 nan 0.000 0.460 130 R N 0.474 120.976 120.500 0.004 0.000 2.144 130 R HA 0.131 4.473 4.340 0.003 0.000 0.195 130 R C 0.206 176.506 176.300 0.001 0.000 1.077 130 R CA 0.578 56.681 56.100 0.005 0.000 1.120 130 R CB 0.339 30.645 30.300 0.010 0.000 1.060 130 R HN 0.236 nan 8.270 nan 0.000 0.520 131 V N 1.882 121.801 119.914 0.009 0.000 2.498 131 V HA 0.522 4.644 4.120 0.003 0.000 0.279 131 V C -0.414 175.687 176.094 0.011 0.000 1.048 131 V CA -0.445 61.863 62.300 0.013 0.000 0.967 131 V CB 1.337 33.193 31.823 0.055 0.000 0.988 131 V HN 0.398 nan 8.190 nan 0.000 0.473 132 S N 4.632 120.326 115.700 -0.010 0.000 2.564 132 S HA 0.729 5.201 4.470 0.003 0.000 0.274 132 S C -0.799 173.761 174.600 -0.067 0.000 1.124 132 S CA -0.947 57.245 58.200 -0.013 0.000 0.869 132 S CB 1.550 64.750 63.200 0.001 0.000 1.105 132 S HN 0.808 nan 8.310 nan 0.000 0.472 133 I N 2.472 122.981 120.570 -0.102 0.000 2.352 133 I HA 0.265 4.437 4.170 0.003 0.000 0.290 133 I C 1.596 177.615 176.117 -0.163 0.000 1.036 133 I CA -0.415 60.740 61.300 -0.242 0.000 1.336 133 I CB 1.388 39.033 38.000 -0.592 0.000 1.407 133 I HN 0.881 nan 8.210 nan 0.000 0.497 134 Q N 6.328 126.028 119.800 -0.167 0.000 2.089 134 Q HA -0.010 4.331 4.340 0.003 0.000 0.195 134 Q C -0.005 175.927 176.000 -0.115 0.000 0.963 134 Q CA 0.978 56.715 55.803 -0.110 0.000 0.834 134 Q CB 0.564 29.238 28.738 -0.107 0.000 0.906 134 Q HN 0.805 nan 8.270 nan 0.000 0.452 135 Q N -1.287 118.398 119.800 -0.192 0.000 2.900 135 Q HA 0.407 4.749 4.340 0.003 0.000 0.297 135 Q C -1.818 174.000 176.000 -0.303 0.000 0.889 135 Q CA -0.647 55.043 55.803 -0.189 0.000 0.777 135 Q CB 0.517 29.165 28.738 -0.150 0.000 1.518 135 Q HN 0.132 nan 8.270 nan 0.000 0.430 136 L N 0.864 121.903 121.223 -0.307 0.000 2.354 136 L HA 0.660 5.002 4.340 0.003 0.000 0.269 136 L C -1.039 175.564 176.870 -0.445 0.000 1.005 136 L CA -0.865 53.723 54.840 -0.420 0.000 0.819 136 L CB 2.241 44.029 42.059 -0.453 0.000 1.311 136 L HN 0.686 nan 8.230 nan 0.000 0.423 137 N N 1.918 120.313 118.700 -0.508 0.000 2.504 137 N HA 0.622 5.364 4.740 0.003 0.000 0.280 137 N C -1.643 173.516 175.510 -0.586 0.000 1.052 137 N CA -0.429 52.329 53.050 -0.487 0.000 0.887 137 N CB 1.702 39.958 38.487 -0.386 0.000 1.323 137 N HN 0.255 nan 8.380 nan 0.000 0.509 138 L N 2.869 123.693 121.223 -0.664 0.000 2.334 138 L HA 0.568 4.910 4.340 0.003 0.000 0.276 138 L C -1.059 175.530 176.870 -0.467 0.000 1.014 138 L CA -0.711 53.846 54.840 -0.471 0.000 0.815 138 L CB 0.626 42.496 42.059 -0.314 0.000 1.268 138 L HN 0.459 nan 8.230 nan 0.000 0.428 139 Y N -0.225 120.163 120.300 0.147 0.000 2.462 139 Y HA 0.412 4.964 4.550 0.003 0.000 0.346 139 Y C -0.104 175.923 175.900 0.211 0.000 0.976 139 Y CA -1.279 56.932 58.100 0.185 0.000 1.044 139 Y CB 1.326 39.843 38.460 0.096 0.000 1.230 139 Y HN 0.477 nan 8.280 nan 0.000 0.455 140 D N 1.964 122.618 120.400 0.423 0.000 2.450 140 D HA -0.077 4.565 4.640 0.003 0.000 0.247 140 D C 0.761 177.227 176.300 0.278 0.000 1.162 140 D CA 0.625 54.841 54.000 0.360 0.000 0.879 140 D CB 1.115 42.188 40.800 0.454 0.000 1.163 140 D HN 0.782 nan 8.370 nan 0.000 0.472 141 D N 2.006 122.531 120.400 0.207 0.000 2.178 141 D HA -0.083 4.559 4.640 0.003 0.000 0.201 141 D C 0.973 177.382 176.300 0.181 0.000 0.980 141 D CA 1.662 55.775 54.000 0.189 0.000 0.842 141 D CB 0.365 41.248 40.800 0.138 0.000 0.948 141 D HN 0.606 nan 8.370 nan 0.000 0.472 142 G N -1.356 107.537 108.800 0.157 0.000 2.553 142 G HA2 0.151 4.113 3.960 0.003 0.000 0.106 142 G HA3 0.151 4.113 3.960 0.003 0.000 0.106 142 G C -0.495 174.398 174.900 -0.011 0.000 1.126 142 G CA 0.013 45.162 45.100 0.081 0.000 1.075 142 G HN 0.501 nan 8.290 nan 0.000 0.472 146 Y N 0.523 120.683 120.300 -0.234 0.000 2.220 146 Y HA -0.079 4.472 4.550 0.003 0.000 0.291 146 Y C 2.224 177.955 175.900 -0.281 0.000 1.129 146 Y CA 1.246 59.067 58.100 -0.464 0.000 1.161 146 Y CB -0.261 37.889 38.460 -0.516 0.000 0.997 146 Y HN -0.070 nan 8.280 nan 0.000 0.522 147 V N 0.204 120.089 119.914 -0.047 0.000 2.358 147 V HA -0.256 3.866 4.120 0.003 0.000 0.246 147 V C 1.715 177.808 176.094 -0.002 0.000 1.047 147 V CA 2.098 64.386 62.300 -0.020 0.000 1.035 147 V CB -0.511 31.262 31.823 -0.085 0.000 0.658 147 V HN 0.354 nan 8.190 nan 0.000 0.452 148 D N 0.129 120.510 120.400 -0.031 0.000 2.097 148 D HA -0.128 4.513 4.640 0.003 0.000 0.195 148 D C 2.129 178.435 176.300 0.010 0.000 0.989 148 D CA 1.178 55.172 54.000 -0.009 0.000 0.827 148 D CB -0.325 40.462 40.800 -0.022 0.000 0.966 148 D HN 0.313 nan 8.370 nan 0.000 0.456 149 L N 0.491 121.694 121.223 -0.033 0.000 2.131 149 L HA -0.174 4.168 4.340 0.003 0.000 0.210 149 L C 2.318 179.312 176.870 0.208 0.000 1.092 149 L CA 0.910 55.754 54.840 0.007 0.000 0.759 149 L CB -0.221 41.739 42.059 -0.165 0.000 0.903 149 L HN -0.030 nan 8.230 nan 0.000 0.435 150 E N 0.878 121.209 120.200 0.217 0.000 2.204 150 E HA -0.200 4.152 4.350 0.003 0.000 0.195 150 E C 1.791 178.456 176.600 0.109 0.000 0.990 150 E CA 1.238 57.812 56.400 0.290 0.000 0.821 150 E CB 0.039 29.872 29.700 0.222 0.000 0.750 150 E HN 0.312 nan 8.360 nan 0.000 0.477 151 K N 0.237 120.683 120.400 0.077 0.000 2.525 151 K HA -0.006 4.316 4.320 0.003 0.000 0.192 151 K C 0.572 177.186 176.600 0.024 0.000 1.029 151 K CA 0.545 56.849 56.287 0.027 0.000 1.029 151 K CB 0.272 32.789 32.500 0.029 0.000 0.814 151 K HN 0.088 nan 8.250 nan 0.000 0.503 152 E N 0.714 120.965 120.200 0.085 0.000 2.501 152 E HA -0.048 4.304 4.350 0.003 0.000 0.200 152 E C 1.050 177.723 176.600 0.122 0.000 1.016 152 E CA 0.100 56.561 56.400 0.101 0.000 0.921 152 E CB 0.604 30.378 29.700 0.123 0.000 1.034 152 E HN 0.380 nan 8.360 nan 0.000 0.468 153 E N 1.584 121.705 120.200 -0.132 0.000 2.118 153 E HA -0.180 4.172 4.350 0.003 0.000 0.195 153 E C 1.022 177.460 176.600 -0.270 0.000 0.992 153 E CA 1.198 57.198 56.400 -0.666 0.000 0.804 153 E CB 0.019 29.055 29.700 -1.107 0.000 0.741 153 E HN 0.231 nan 8.360 nan 0.000 0.458 154 N N -0.528 118.086 118.700 -0.144 0.000 2.336 154 N HA 0.036 4.777 4.740 0.003 0.000 0.189 154 N C -0.461 175.036 175.510 -0.021 0.000 1.113 154 N CA -0.217 52.786 53.050 -0.078 0.000 0.858 154 N CB 0.443 38.886 38.487 -0.074 0.000 0.970 154 N HN -0.021 nan 8.380 nan 0.000 0.471 155 K N 0.730 121.135 120.400 0.009 0.000 2.098 155 K HA 0.074 4.396 4.320 0.003 0.000 0.257 155 K C -0.534 176.084 176.600 0.030 0.000 0.999 155 K CA -0.576 55.722 56.287 0.019 0.000 0.924 155 K CB 0.796 33.309 32.500 0.022 0.000 1.028 155 K HN -0.105 nan 8.250 nan 0.000 0.466 156 D N 3.018 123.425 120.400 0.012 0.000 2.416 156 D HA 0.002 4.643 4.640 0.003 0.000 0.240 156 D C 1.144 177.441 176.300 -0.004 0.000 1.250 156 D CA -0.115 53.888 54.000 0.005 0.000 0.967 156 D CB 0.218 41.015 40.800 -0.004 0.000 1.059 156 D HN 0.339 nan 8.370 nan 0.000 0.512 157 I N 2.190 122.761 120.570 0.002 0.000 2.118 157 I HA -0.295 3.877 4.170 0.003 0.000 0.241 157 I C 2.364 178.445 176.117 -0.060 0.000 1.070 157 I CA 0.902 62.185 61.300 -0.028 0.000 1.327 157 I CB -1.465 36.510 38.000 -0.042 0.000 1.034 157 I HN 0.361 nan 8.210 nan 0.000 0.405 158 S N 0.520 116.190 115.700 -0.051 0.000 2.368 158 S HA -0.264 4.208 4.470 0.003 0.000 0.226 158 S C 2.231 176.788 174.600 -0.072 0.000 1.044 158 S CA 2.166 60.328 58.200 -0.064 0.000 1.062 158 S CB -0.353 62.828 63.200 -0.032 0.000 0.931 158 S HN 0.521 nan 8.310 nan 0.000 0.440 159 A N 0.876 123.668 122.820 -0.046 0.000 1.865 159 A HA -0.129 4.193 4.320 0.003 0.000 0.217 159 A C 1.998 179.552 177.584 -0.051 0.000 1.191 159 A CA 2.177 54.189 52.037 -0.041 0.000 0.623 159 A CB -1.236 17.749 19.000 -0.025 0.000 0.826 159 A HN 0.591 nan 8.150 nan 0.000 0.444 160 E N 0.012 120.184 120.200 -0.047 0.000 2.147 160 E HA -0.206 4.146 4.350 0.003 0.000 0.199 160 E C 1.828 178.384 176.600 -0.074 0.000 1.005 160 E CA 1.529 57.902 56.400 -0.044 0.000 0.810 160 E CB -0.263 29.416 29.700 -0.035 0.000 0.736 160 E HN 0.626 nan 8.360 nan 0.000 0.460 161 I N 0.513 121.002 120.570 -0.135 0.000 2.090 161 I HA -0.292 3.880 4.170 0.003 0.000 0.236 161 I C 2.067 178.079 176.117 -0.174 0.000 1.064 161 I CA 1.509 62.668 61.300 -0.236 0.000 1.324 161 I CB -1.145 36.592 38.000 -0.439 0.000 1.044 161 I HN 0.145 nan 8.210 nan 0.000 0.399 162 K N 0.345 120.661 120.400 -0.140 0.000 2.089 162 K HA -0.265 4.057 4.320 0.003 0.000 0.210 162 K C 2.201 178.774 176.600 -0.045 0.000 1.048 162 K CA 1.427 57.668 56.287 -0.078 0.000 0.926 162 K CB -0.285 32.184 32.500 -0.052 0.000 0.714 162 K HN 0.257 nan 8.250 nan 0.000 0.448 163 Q N 0.502 120.279 119.800 -0.038 0.000 2.061 163 Q HA -0.112 4.230 4.340 0.003 0.000 0.204 163 Q C 2.173 178.183 176.000 0.016 0.000 0.984 163 Q CA 2.068 57.862 55.803 -0.016 0.000 0.846 163 Q CB -0.426 28.305 28.738 -0.011 0.000 0.902 163 Q HN 0.389 nan 8.270 nan 0.000 0.421 164 A N 0.675 123.510 122.820 0.026 0.000 1.898 164 A HA -0.189 4.132 4.320 0.003 0.000 0.216 164 A C 1.979 179.623 177.584 0.100 0.000 1.181 164 A CA 1.520 53.621 52.037 0.106 0.000 0.620 164 A CB -0.468 18.542 19.000 0.017 0.000 0.819 164 A HN 0.467 nan 8.150 nan 0.000 0.442 165 E N 0.169 120.380 120.200 0.017 0.000 2.033 165 E HA -0.258 4.094 4.350 0.003 0.000 0.199 165 E C 2.049 178.666 176.600 0.028 0.000 1.011 165 E CA 1.692 58.105 56.400 0.021 0.000 0.815 165 E CB -0.288 29.420 29.700 0.013 0.000 0.755 165 E HN 0.606 nan 8.360 nan 0.000 0.451 166 K N 0.725 121.132 120.400 0.012 0.000 2.074 166 K HA -0.217 4.104 4.320 0.003 0.000 0.209 166 K C 2.242 178.841 176.600 -0.001 0.000 1.048 166 K CA 1.570 57.858 56.287 0.002 0.000 0.926 166 K CB -0.149 32.342 32.500 -0.016 0.000 0.713 166 K HN 0.215 nan 8.250 nan 0.000 0.444 167 Q N 0.277 120.063 119.800 -0.023 0.000 2.297 167 Q HA -0.088 4.254 4.340 0.003 0.000 0.204 167 Q C 2.061 177.965 176.000 -0.160 0.000 0.962 167 Q CA 0.636 56.343 55.803 -0.160 0.000 0.879 167 Q CB -0.037 28.502 28.738 -0.331 0.000 0.947 167 Q HN 0.208 nan 8.270 nan 0.000 0.462 168 L N 0.183 121.447 121.223 0.069 0.000 2.179 168 L HA -0.038 4.304 4.340 0.003 0.000 0.208 168 L C 2.318 179.247 176.870 0.097 0.000 1.096 168 L CA 1.584 56.529 54.840 0.175 0.000 0.779 168 L CB -0.553 41.571 42.059 0.108 0.000 0.922 168 L HN 0.036 nan 8.230 nan 0.000 0.443 169 S N -1.260 114.465 115.700 0.041 0.000 2.368 169 S HA -0.317 4.154 4.470 0.003 0.000 0.225 169 S C 2.214 176.824 174.600 0.017 0.000 1.030 169 S CA 1.594 59.801 58.200 0.011 0.000 0.999 169 S CB -0.549 62.656 63.200 0.008 0.000 0.844 169 S HN 0.791 nan 8.310 nan 0.000 0.459 170 H N -0.524 118.515 119.070 -0.051 0.000 2.353 170 H HA -0.114 4.444 4.556 0.003 0.000 0.300 170 H C 1.904 177.225 175.328 -0.013 0.000 1.090 170 H CA 2.284 58.295 56.048 -0.062 0.000 1.327 170 H CB -0.733 28.962 29.762 -0.111 0.000 1.383 170 H HN 0.583 nan 8.280 nan 0.000 0.508 171 Y N 0.720 120.919 120.300 -0.167 0.000 2.145 171 Y HA -0.158 4.394 4.550 0.003 0.000 0.286 171 Y C 2.153 177.991 175.900 -0.103 0.000 1.145 171 Y CA 1.687 59.698 58.100 -0.148 0.000 1.148 171 Y CB -0.695 37.742 38.460 -0.039 0.000 0.981 171 Y HN 0.267 nan 8.280 nan 0.000 0.507 172 L N -0.782 120.361 121.223 -0.133 0.000 2.131 172 L HA -0.208 4.133 4.340 0.003 0.000 0.210 172 L C 1.749 178.493 176.870 -0.209 0.000 1.092 172 L CA 0.758 55.478 54.840 -0.200 0.000 0.759 172 L CB -0.424 41.594 42.059 -0.067 0.000 0.903 172 L HN 0.214 nan 8.230 nan 0.000 0.435 173 L N -1.394 119.701 121.223 -0.213 0.000 2.567 173 L HA 0.029 4.371 4.340 0.003 0.000 0.225 173 L C 1.939 178.599 176.870 -0.351 0.000 1.119 173 L CA 1.241 55.938 54.840 -0.238 0.000 0.871 173 L CB -0.366 41.598 42.059 -0.158 0.000 1.036 173 L HN 0.327 nan 8.230 nan 0.000 0.459 174 T N -6.844 107.468 114.554 -0.404 0.000 2.993 174 T HA 0.357 4.709 4.350 0.003 0.000 0.260 174 T C 1.436 175.950 174.700 -0.309 0.000 0.939 174 T CA 0.472 62.332 62.100 -0.400 0.000 0.886 174 T CB 0.638 69.212 68.868 -0.490 0.000 1.209 174 T HN 0.160 nan 8.240 nan 0.000 0.518 175 G N 1.449 110.093 108.800 -0.259 0.000 2.184 175 G HA2 -0.232 3.730 3.960 0.003 0.000 0.264 175 G HA3 -0.232 3.730 3.960 0.003 0.000 0.264 175 G C -0.136 174.847 174.900 0.139 0.000 0.975 175 G CA 0.266 45.295 45.100 -0.118 0.000 0.642 175 G HN 0.695 nan 8.290 nan 0.000 0.536 176 K N 0.248 120.706 120.400 0.097 0.000 2.156 176 K HA 0.728 5.050 4.320 0.003 0.000 0.271 176 K C 0.428 177.138 176.600 0.184 0.000 0.995 176 K CA -0.499 55.868 56.287 0.135 0.000 0.890 176 K CB 1.114 33.646 32.500 0.053 0.000 1.073 176 K HN 0.263 nan 8.250 nan 0.000 0.454 177 I N 3.031 123.619 120.570 0.030 0.000 2.321 177 I HA 0.305 4.477 4.170 0.003 0.000 0.291 177 I C -0.350 175.679 176.117 -0.147 0.000 0.998 177 I CA -0.772 60.404 61.300 -0.208 0.000 1.227 177 I CB 1.189 39.056 38.000 -0.222 0.000 1.368 177 I HN 0.363 nan 8.210 nan 0.000 0.466 178 K N 7.356 127.560 120.400 -0.328 0.000 2.762 178 K HA 0.403 4.725 4.320 0.003 0.000 0.272 178 K C -2.087 174.268 176.600 -0.408 0.000 1.093 178 K CA -0.210 55.934 56.287 -0.238 0.000 1.048 178 K CB 0.387 32.784 32.500 -0.170 0.000 1.304 178 K HN 0.300 nan 8.250 nan 0.000 0.511 179 F N 2.563 122.472 119.950 -0.068 0.000 2.444 179 F HA 0.305 4.834 4.527 0.003 0.000 0.342 179 F C 0.963 176.730 175.800 -0.054 0.000 1.121 179 F CA -0.677 57.281 58.000 -0.070 0.000 0.997 179 F CB 1.950 40.898 39.000 -0.088 0.000 1.130 179 F HN 0.494 nan 8.300 nan 0.000 0.454 180 D N 0.522 121.000 120.400 0.130 0.000 2.144 180 D HA -0.139 4.503 4.640 0.003 0.000 0.200 180 D C 0.581 176.924 176.300 0.071 0.000 0.978 180 D CA 1.480 55.518 54.000 0.064 0.000 0.833 180 D CB 0.146 40.962 40.800 0.028 0.000 0.961 180 D HN 0.259 nan 8.370 nan 0.000 0.470 181 N N -0.311 118.444 118.700 0.093 0.000 2.804 181 N HA 0.129 4.871 4.740 0.003 0.000 0.251 181 N C -2.235 173.272 175.510 -0.005 0.000 1.250 181 N CA -1.651 51.424 53.050 0.041 0.000 0.820 181 N CB 1.727 40.227 38.487 0.022 0.000 1.156 181 N HN -0.239 nan 8.380 nan 0.000 0.512 182 P HA -0.120 nan 4.420 nan 0.000 0.217 182 P C 1.125 178.335 177.300 -0.150 0.000 1.151 182 P CA 1.568 64.599 63.100 -0.116 0.000 0.849 182 P CB 0.417 32.093 31.700 -0.041 0.000 0.787 183 T N -0.514 114.006 114.554 -0.058 0.000 2.674 183 T HA -0.117 4.235 4.350 0.003 0.000 0.265 183 T C 1.693 176.433 174.700 0.066 0.000 1.039 183 T CA 1.065 63.165 62.100 -0.000 0.000 1.150 183 T CB -0.722 68.168 68.868 0.035 0.000 0.864 183 T HN -0.029 nan 8.240 nan 0.000 0.427 184 I N 1.759 122.355 120.570 0.043 0.000 2.394 184 I HA -0.035 4.137 4.170 0.003 0.000 0.251 184 I C 2.881 178.983 176.117 -0.025 0.000 1.136 184 I CA 0.619 61.974 61.300 0.091 0.000 1.425 184 I CB -1.646 36.360 38.000 0.009 0.000 1.079 184 I HN 0.178 nan 8.210 nan 0.000 0.425 185 A N 0.896 123.570 122.820 -0.244 0.000 2.032 185 A HA -0.225 4.096 4.320 0.003 0.000 0.221 185 A C 2.379 179.627 177.584 -0.561 0.000 1.165 185 A CA 1.391 53.078 52.037 -0.583 0.000 0.645 185 A CB -0.630 17.570 19.000 -1.334 0.000 0.807 185 A HN 0.385 nan 8.150 nan 0.000 0.453 186 R N -2.097 118.167 120.500 -0.393 0.000 2.189 186 R HA -0.081 4.261 4.340 0.003 0.000 0.223 186 R C 0.450 176.513 176.300 -0.396 0.000 1.092 186 R CA 1.282 57.147 56.100 -0.392 0.000 0.989 186 R CB -0.230 29.691 30.300 -0.633 0.000 0.876 186 R HN 0.715 nan 8.270 nan 0.000 0.457 187 Y N -0.815 119.511 120.300 0.044 0.000 2.607 187 Y HA 0.137 4.689 4.550 0.004 0.000 0.266 187 Y C 1.137 177.195 175.900 0.263 0.000 1.178 187 Y CA -0.524 57.646 58.100 0.117 0.000 1.226 187 Y CB 0.847 39.304 38.460 -0.004 0.000 1.144 187 Y HN -0.123 nan 8.280 nan 0.000 0.528 188 V N -5.343 114.668 119.914 0.162 0.000 3.214 188 V HA 0.141 4.263 4.120 0.003 0.000 0.330 188 V C 0.813 176.980 176.094 0.122 0.000 1.403 188 V CA -0.600 61.824 62.300 0.207 0.000 1.143 188 V CB -0.848 30.981 31.823 0.010 0.000 1.098 188 V HN 0.375 nan 8.190 nan 0.000 0.463 189 W N 1.871 123.345 121.300 0.290 0.000 2.392 189 W HA -0.120 4.542 4.660 0.003 0.000 0.279 189 W C 2.701 179.284 176.519 0.107 0.000 1.225 189 W CA 1.645 59.102 57.345 0.187 0.000 1.233 189 W CB -0.161 29.401 29.460 0.169 0.000 1.122 189 W HN 0.500 nan 8.180 nan 0.000 0.561 190 Q N 0.618 120.613 119.800 0.326 0.000 2.226 190 Q HA -0.211 4.131 4.340 0.003 0.000 0.204 190 Q C 1.922 177.972 176.000 0.084 0.000 0.975 190 Q CA 1.939 57.836 55.803 0.157 0.000 0.866 190 Q CB -1.069 27.708 28.738 0.064 0.000 0.915 190 Q HN 0.309 nan 8.270 nan 0.000 0.440 191 S N -0.215 115.549 115.700 0.108 0.000 2.469 191 S HA 0.067 4.539 4.470 0.003 0.000 0.238 191 S C 1.674 176.234 174.600 -0.067 0.000 0.998 191 S CA 0.727 58.958 58.200 0.051 0.000 0.957 191 S CB 0.139 63.389 63.200 0.085 0.000 0.764 191 S HN 0.548 nan 8.310 nan 0.000 0.514 192 A N -0.370 122.345 122.820 -0.175 0.000 2.066 192 A HA 0.671 4.993 4.320 0.003 0.000 0.198 192 A C 0.305 177.506 177.584 -0.638 0.000 1.405 192 A CA -0.241 51.482 52.037 -0.522 0.000 0.973 192 A CB 0.451 18.921 19.000 -0.885 0.000 1.026 192 A HN 0.450 nan 8.150 nan 0.000 0.474 193 F N -0.983 119.040 119.950 0.122 0.000 2.650 193 F HA 0.564 5.093 4.527 0.003 0.000 0.320 193 F C -2.861 172.948 175.800 0.014 0.000 1.091 193 F CA -2.755 55.277 58.000 0.054 0.000 0.962 193 F CB 1.412 40.434 39.000 0.037 0.000 1.363 193 F HN -0.249 nan 8.300 nan 0.000 0.482 194 P HA 0.342 nan 4.420 nan 0.000 0.287 194 P C -1.344 175.950 177.300 -0.010 0.000 1.294 194 P CA -0.341 62.788 63.100 0.048 0.000 0.776 194 P CB 1.158 32.866 31.700 0.015 0.000 0.889 195 V N 0.452 120.329 119.914 -0.062 0.000 3.049 195 V HA 0.727 4.849 4.120 0.003 0.000 0.309 195 V C -1.069 174.860 176.094 -0.275 0.000 1.148 195 V CA -1.179 60.998 62.300 -0.204 0.000 0.990 195 V CB 2.600 34.266 31.823 -0.261 0.000 1.039 195 V HN 0.346 nan 8.190 nan 0.000 0.430 196 K N 2.124 122.282 120.400 -0.405 0.000 2.541 196 K HA 0.609 4.931 4.320 0.003 0.000 0.250 196 K C -1.895 174.317 176.600 -0.646 0.000 0.950 196 K CA -0.583 55.450 56.287 -0.422 0.000 0.805 196 K CB 1.763 34.063 32.500 -0.333 0.000 1.166 196 K HN 0.787 nan 8.250 nan 0.000 0.430 197 Y N 1.574 121.547 120.300 -0.544 0.000 2.307 197 Y HA 0.273 4.826 4.550 0.004 0.000 0.324 197 Y C -0.116 175.185 175.900 -0.998 0.000 1.238 197 Y CA -0.144 57.536 58.100 -0.700 0.000 1.280 197 Y CB 1.109 39.068 38.460 -0.834 0.000 1.248 197 Y HN 0.535 nan 8.280 nan 0.000 0.508 198 H N 1.778 120.623 119.070 -0.374 0.000 2.860 198 H HA 0.345 4.903 4.556 0.003 0.000 0.312 198 H C -1.422 173.916 175.328 0.018 0.000 0.995 198 H CA -0.737 55.207 56.048 -0.173 0.000 1.311 198 H CB 0.284 30.039 29.762 -0.010 0.000 1.478 198 H HN 0.345 nan 8.280 nan 0.000 0.508 199 F N 2.222 122.294 119.950 0.202 0.000 2.394 199 F HA 0.133 4.662 4.527 0.003 0.000 0.340 199 F C 1.441 177.422 175.800 0.302 0.000 1.105 199 F CA -0.860 57.283 58.000 0.238 0.000 1.124 199 F CB 1.014 40.067 39.000 0.088 0.000 1.145 199 F HN 0.514 nan 8.300 nan 0.000 0.505 200 L N 1.165 122.742 121.223 0.590 0.000 2.201 200 L HA -0.044 4.298 4.340 0.003 0.000 0.212 200 L C 0.527 177.621 176.870 0.373 0.000 1.105 200 L CA 1.268 56.354 54.840 0.409 0.000 0.775 200 L CB 0.036 42.220 42.059 0.209 0.000 0.913 200 L HN 0.584 nan 8.230 nan 0.000 0.440 201 S N -1.887 114.055 115.700 0.403 0.000 2.737 201 S HA 0.190 4.662 4.470 0.003 0.000 0.269 201 S C 0.736 175.662 174.600 0.544 0.000 1.150 201 S CA -0.176 58.253 58.200 0.383 0.000 1.077 201 S CB 1.162 64.476 63.200 0.190 0.000 1.075 201 S HN 0.346 nan 8.310 nan 0.000 0.476 202 T N 1.261 116.099 114.554 0.474 0.000 3.014 202 T HA 0.009 4.361 4.350 0.003 0.000 0.263 202 T C 1.044 176.003 174.700 0.433 0.000 1.078 202 T CA 0.899 63.290 62.100 0.485 0.000 1.135 202 T CB -0.371 68.782 68.868 0.474 0.000 0.895 202 T HN 0.492 nan 8.240 nan 0.000 0.480 203 D N 0.629 121.239 120.400 0.351 0.000 2.149 203 D HA -0.092 4.550 4.640 0.003 0.000 0.198 203 D C 1.530 177.974 176.300 0.240 0.000 0.990 203 D CA 0.959 55.113 54.000 0.257 0.000 0.839 203 D CB -0.507 40.416 40.800 0.205 0.000 0.948 203 D HN 0.489 nan 8.370 nan 0.000 0.460 204 Y N 0.067 120.491 120.300 0.205 0.000 2.181 204 Y HA -0.204 4.348 4.550 0.005 0.000 0.288 204 Y C 1.839 177.680 175.900 -0.099 0.000 1.146 204 Y CA 1.444 59.593 58.100 0.081 0.000 1.164 204 Y CB -0.467 38.087 38.460 0.156 0.000 0.982 204 Y HN -0.080 nan 8.280 nan 0.000 0.515 205 F N -0.087 119.840 119.950 -0.040 0.000 2.661 205 F HA -0.036 4.493 4.527 0.003 0.000 0.298 205 F C 1.904 177.608 175.800 -0.160 0.000 1.137 205 F CA 1.115 58.982 58.000 -0.222 0.000 1.454 205 F CB -0.008 38.802 39.000 -0.317 0.000 1.103 205 F HN 0.093 nan 8.300 nan 0.000 0.577 206 E N -0.586 119.668 120.200 0.090 0.000 2.447 206 E HA 0.035 4.387 4.350 0.003 0.000 0.204 206 E C 1.538 178.128 176.600 -0.017 0.000 0.977 206 E CA 0.146 56.584 56.400 0.065 0.000 0.950 206 E CB 0.244 30.026 29.700 0.136 0.000 0.975 206 E HN 0.289 nan 8.360 nan 0.000 0.496 207 K N 0.192 120.544 120.400 -0.080 0.000 2.360 207 K HA 0.269 4.591 4.320 0.003 0.000 0.196 207 K C 0.312 176.811 176.600 -0.169 0.000 1.049 207 K CA -0.014 56.220 56.287 -0.089 0.000 1.049 207 K CB 1.246 33.724 32.500 -0.037 0.000 0.881 207 K HN -0.116 nan 8.250 nan 0.000 0.542 208 A N 2.174 124.780 122.820 -0.357 0.000 2.798 208 A HA 0.080 4.402 4.320 0.003 0.000 0.316 208 A C 0.938 178.335 177.584 -0.312 0.000 1.506 208 A CA -0.230 51.570 52.037 -0.396 0.000 1.162 208 A CB 0.002 18.448 19.000 -0.922 0.000 1.138 208 A HN 0.280 nan 8.150 nan 0.000 0.532 209 E N 1.872 122.028 120.200 -0.072 0.000 2.136 209 E HA -0.297 4.055 4.350 0.003 0.000 0.208 209 E C 1.217 177.799 176.600 -0.030 0.000 1.035 209 E CA 2.341 58.724 56.400 -0.028 0.000 0.838 209 E CB -0.301 29.423 29.700 0.039 0.000 0.748 209 E HN 0.973 nan 8.360 nan 0.000 0.459 210 F N -0.703 119.180 119.950 -0.113 0.000 2.664 210 F HA 0.022 4.550 4.527 0.002 0.000 0.297 210 F C 1.325 177.056 175.800 -0.116 0.000 1.164 210 F CA 0.280 58.221 58.000 -0.099 0.000 1.472 210 F CB -0.108 38.838 39.000 -0.090 0.000 1.108 210 F HN -0.002 nan 8.300 nan 0.000 0.596 211 L N 0.262 121.057 121.223 -0.714 0.000 2.640 211 L HA 0.199 4.541 4.340 0.003 0.000 0.230 211 L C 2.080 178.773 176.870 -0.296 0.000 1.123 211 L CA 0.555 55.015 54.840 -0.634 0.000 0.900 211 L CB -0.793 40.730 42.059 -0.893 0.000 1.146 211 L HN 0.183 nan 8.230 nan 0.000 0.484 212 Q N 0.284 119.971 119.800 -0.188 0.000 2.142 212 Q HA -0.261 4.081 4.340 0.003 0.000 0.213 212 Q C -0.568 175.414 176.000 -0.030 0.000 1.004 212 Q CA 2.469 58.226 55.803 -0.076 0.000 0.883 212 Q CB -1.178 27.536 28.738 -0.040 0.000 0.939 212 Q HN 0.391 nan 8.270 nan 0.000 0.413 213 P HA -0.173 nan 4.420 nan 0.000 0.216 213 P C 1.252 178.575 177.300 0.037 0.000 1.150 213 P CA 0.945 64.046 63.100 0.001 0.000 0.837 213 P CB -0.035 31.650 31.700 -0.025 0.000 0.786 214 L N -0.260 120.952 121.223 -0.019 0.000 2.156 214 L HA -0.068 4.274 4.340 0.003 0.000 0.208 214 L C 1.837 178.777 176.870 0.118 0.000 1.095 214 L CA 1.841 56.701 54.840 0.034 0.000 0.770 214 L CB -1.047 40.943 42.059 -0.116 0.000 0.914 214 L HN -0.177 nan 8.230 nan 0.000 0.439 215 K N -0.040 120.399 120.400 0.065 0.000 1.978 215 K HA -0.201 4.121 4.320 0.003 0.000 0.214 215 K C 1.915 178.622 176.600 0.179 0.000 1.049 215 K CA 2.086 58.450 56.287 0.128 0.000 0.939 215 K CB -0.502 32.054 32.500 0.093 0.000 0.721 215 K HN 0.384 nan 8.250 nan 0.000 0.441 216 E N 0.281 120.563 120.200 0.136 0.000 2.070 216 E HA -0.254 4.098 4.350 0.003 0.000 0.197 216 E C 2.030 178.724 176.600 0.156 0.000 1.004 216 E CA 1.522 58.000 56.400 0.129 0.000 0.805 216 E CB -0.332 29.427 29.700 0.098 0.000 0.744 216 E HN 0.320 nan 8.360 nan 0.000 0.451 217 Y N 1.522 121.857 120.300 0.059 0.000 2.114 217 Y HA -0.224 4.328 4.550 0.003 0.000 0.282 217 Y C 1.874 177.836 175.900 0.103 0.000 1.165 217 Y CA 1.534 59.673 58.100 0.065 0.000 1.148 217 Y CB -0.286 38.202 38.460 0.048 0.000 0.972 217 Y HN -0.046 nan 8.280 nan 0.000 0.504 218 L N -0.070 121.194 121.223 0.068 0.000 2.362 218 L HA -0.108 4.234 4.340 0.003 0.000 0.219 218 L C 2.309 179.236 176.870 0.095 0.000 1.134 218 L CA 0.582 55.451 54.840 0.049 0.000 0.807 218 L CB -1.219 40.961 42.059 0.202 0.000 0.927 218 L HN 0.520 nan 8.230 nan 0.000 0.447 219 A N 0.739 123.613 122.820 0.089 0.000 5.159 219 A HA -0.375 3.947 4.320 0.003 0.000 0.362 219 A C 1.577 179.153 177.584 -0.013 0.000 1.583 219 A CA 2.342 54.404 52.037 0.042 0.000 0.689 219 A CB -1.032 17.954 19.000 -0.023 0.000 1.532 219 A HN 0.443 nan 8.150 nan 0.000 0.417 220 E N 0.668 120.829 120.200 -0.065 0.000 2.501 220 E HA 0.140 4.492 4.350 0.003 0.000 0.200 220 E C 0.232 176.749 176.600 -0.138 0.000 1.016 220 E CA 0.048 56.362 56.400 -0.144 0.000 0.921 220 E CB -0.070 29.564 29.700 -0.111 0.000 1.034 220 E HN 0.605 nan 8.360 nan 0.000 0.468 221 N N 0.955 119.633 118.700 -0.037 0.000 2.362 221 N HA 0.005 4.747 4.740 0.003 0.000 0.204 221 N C -0.085 175.456 175.510 0.052 0.000 1.166 221 N CA 0.176 53.229 53.050 0.005 0.000 0.831 221 N CB 0.044 38.585 38.487 0.089 0.000 1.008 221 N HN 0.278 nan 8.380 nan 0.000 0.472 222 Y N -0.623 119.586 120.300 -0.151 0.000 2.644 222 Y HA 0.557 5.109 4.550 0.003 0.000 0.338 222 Y C -1.053 174.679 175.900 -0.279 0.000 1.119 222 Y CA -1.304 56.607 58.100 -0.315 0.000 1.060 222 Y CB 0.942 39.147 38.460 -0.425 0.000 1.294 222 Y HN 0.005 nan 8.280 nan 0.000 0.472 223 Q N 1.007 120.725 119.800 -0.136 0.000 2.633 223 Q HA 0.425 4.767 4.340 0.003 0.000 0.289 223 Q C -1.773 174.271 176.000 0.073 0.000 0.940 223 Q CA -1.361 54.399 55.803 -0.072 0.000 0.785 223 Q CB 2.209 30.858 28.738 -0.148 0.000 1.467 223 Q HN 0.681 nan 8.270 nan 0.000 0.401 227 W N 1.724 123.060 121.300 0.059 0.000 2.937 227 W HA 0.023 4.684 4.660 0.003 0.000 0.245 227 W C 2.155 178.683 176.519 0.015 0.000 1.306 227 W CA 0.902 58.267 57.345 0.033 0.000 1.470 227 W CB 0.489 29.976 29.460 0.046 0.000 1.132 227 W HN 0.475 nan 8.180 nan 0.000 0.675 228 T N -3.519 111.151 114.554 0.195 0.000 3.122 228 T HA 0.363 4.715 4.350 0.003 0.000 0.250 228 T C 1.627 176.371 174.700 0.074 0.000 1.067 228 T CA 0.424 62.602 62.100 0.131 0.000 0.966 228 T CB 0.116 69.045 68.868 0.101 0.000 1.002 228 T HN 0.011 nan 8.240 nan 0.000 0.542 229 A N 0.567 123.411 122.820 0.040 0.000 2.067 229 A HA 0.046 4.368 4.320 0.003 0.000 0.219 229 A C 1.859 179.413 177.584 -0.049 0.000 1.158 229 A CA 1.012 53.033 52.037 -0.027 0.000 0.661 229 A CB -0.960 17.995 19.000 -0.075 0.000 0.801 229 A HN 0.714 nan 8.150 nan 0.000 0.452 230 Y N 0.485 120.692 120.300 -0.155 0.000 2.314 230 Y HA -0.147 4.405 4.550 0.003 0.000 0.293 230 Y C 2.188 178.014 175.900 -0.122 0.000 1.129 230 Y CA 1.666 59.641 58.100 -0.209 0.000 1.201 230 Y CB 0.066 38.385 38.460 -0.234 0.000 0.999 230 Y HN 0.332 nan 8.280 nan 0.000 0.541 231 Q N -0.087 119.744 119.800 0.051 0.000 2.291 231 Q HA -0.136 4.206 4.340 0.003 0.000 0.205 231 Q C 1.541 177.482 176.000 -0.098 0.000 0.970 231 Q CA 0.944 56.742 55.803 -0.007 0.000 0.876 231 Q CB -0.309 28.460 28.738 0.052 0.000 0.935 231 Q HN 0.526 nan 8.270 nan 0.000 0.455 232 Q N -0.045 119.692 119.800 -0.105 0.000 2.424 232 Q HA 0.198 4.540 4.340 0.003 0.000 0.204 232 Q C 0.678 176.588 176.000 -0.150 0.000 0.933 232 Q CA 0.070 55.810 55.803 -0.105 0.000 0.929 232 Q CB 0.296 28.991 28.738 -0.073 0.000 1.037 232 Q HN 0.378 nan 8.270 nan 0.000 0.511 233 L N 1.430 122.512 121.223 -0.234 0.000 2.472 233 L HA 0.134 4.476 4.340 0.003 0.000 0.260 233 L C 0.876 177.611 176.870 -0.225 0.000 1.209 233 L CA -0.291 54.400 54.840 -0.249 0.000 0.817 233 L CB 0.283 42.132 42.059 -0.350 0.000 1.106 233 L HN 0.037 nan 8.230 nan 0.000 0.479 234 T N -2.051 112.397 114.554 -0.177 0.000 2.899 234 T HA 0.175 4.527 4.350 0.003 0.000 0.295 234 T C -1.905 172.705 174.700 -0.150 0.000 1.033 234 T CA -1.664 60.354 62.100 -0.137 0.000 1.084 234 T CB 1.201 70.005 68.868 -0.105 0.000 0.979 234 T HN 0.351 nan 8.240 nan 0.000 0.532 235 P HA -0.191 nan 4.420 nan 0.000 0.218 235 P C 1.448 178.718 177.300 -0.050 0.000 1.152 235 P CA 1.290 64.338 63.100 -0.086 0.000 0.857 235 P CB 0.112 31.787 31.700 -0.043 0.000 0.787 236 E N -0.408 119.768 120.200 -0.040 0.000 2.077 236 E HA -0.246 4.106 4.350 0.003 0.000 0.193 236 E C 2.023 178.634 176.600 0.017 0.000 0.989 236 E CA 1.140 57.538 56.400 -0.002 0.000 0.800 236 E CB -0.243 29.446 29.700 -0.020 0.000 0.746 236 E HN 0.307 nan 8.360 nan 0.000 0.452 237 Q N -0.084 119.677 119.800 -0.065 0.000 2.119 237 Q HA -0.183 4.159 4.340 0.003 0.000 0.201 237 Q C 2.310 178.329 176.000 0.031 0.000 0.972 237 Q CA 1.317 57.072 55.803 -0.079 0.000 0.847 237 Q CB -0.016 28.610 28.738 -0.187 0.000 0.903 237 Q HN 0.396 nan 8.270 nan 0.000 0.433 238 Q N 0.230 119.969 119.800 -0.102 0.000 2.061 238 Q HA -0.193 4.149 4.340 0.003 0.000 0.204 238 Q C 2.183 178.313 176.000 0.217 0.000 0.984 238 Q CA 1.422 57.132 55.803 -0.154 0.000 0.846 238 Q CB -0.281 28.197 28.738 -0.434 0.000 0.902 238 Q HN 0.381 nan 8.270 nan 0.000 0.421 239 A N 0.766 123.688 122.820 0.170 0.000 1.877 239 A HA -0.204 4.118 4.320 0.003 0.000 0.216 239 A C 1.893 179.618 177.584 0.235 0.000 1.186 239 A CA 1.218 53.376 52.037 0.201 0.000 0.620 239 A CB -0.896 18.189 19.000 0.142 0.000 0.822 239 A HN 0.428 nan 8.150 nan 0.000 0.443 240 F N -0.982 119.012 119.950 0.073 0.000 2.043 240 F HA -0.269 4.260 4.527 0.003 0.000 0.297 240 F C 2.209 178.054 175.800 0.075 0.000 1.121 240 F CA 2.389 60.418 58.000 0.048 0.000 1.199 240 F CB -0.544 38.455 39.000 -0.001 0.000 0.968 240 F HN 0.374 nan 8.300 nan 0.000 0.478 241 Y N 0.396 120.882 120.300 0.309 0.000 2.081 241 Y HA -0.281 4.271 4.550 0.003 0.000 0.280 241 Y C 2.105 178.081 175.900 0.127 0.000 1.163 241 Y CA 1.778 59.998 58.100 0.200 0.000 1.135 241 Y CB -0.691 37.911 38.460 0.237 0.000 0.970 241 Y HN 0.077 nan 8.280 nan 0.000 0.498 242 L N -0.068 121.342 121.223 0.311 0.000 2.129 242 L HA -0.254 4.088 4.340 0.003 0.000 0.212 242 L C 2.396 179.312 176.870 0.077 0.000 1.087 242 L CA 2.326 57.288 54.840 0.204 0.000 0.757 242 L CB -1.497 40.739 42.059 0.294 0.000 0.896 242 L HN 0.293 nan 8.230 nan 0.000 0.434 243 T N -0.818 113.735 114.554 -0.002 0.000 2.777 243 T HA -0.113 4.239 4.350 0.003 0.000 0.266 243 T C 1.997 176.608 174.700 -0.149 0.000 1.040 243 T CA 1.045 63.091 62.100 -0.090 0.000 1.141 243 T CB -0.152 68.607 68.868 -0.181 0.000 0.868 243 T HN 0.226 nan 8.240 nan 0.000 0.444 244 L N 1.421 122.504 121.223 -0.234 0.000 2.027 244 L HA -0.022 4.320 4.340 0.003 0.000 0.206 244 L C 2.460 179.279 176.870 -0.084 0.000 1.074 244 L CA 0.943 55.651 54.840 -0.221 0.000 0.745 244 L CB -0.785 41.081 42.059 -0.321 0.000 0.898 244 L HN 0.230 nan 8.230 nan 0.000 0.433 245 V N -2.206 117.619 119.914 -0.147 0.000 3.636 245 V HA 0.342 4.464 4.120 0.003 0.000 0.279 245 V C 1.293 177.418 176.094 0.052 0.000 1.263 245 V CA 0.291 62.621 62.300 0.051 0.000 1.182 245 V CB -1.034 30.766 31.823 -0.039 0.000 0.955 245 V HN 0.565 nan 8.190 nan 0.000 0.443 246 G N 0.305 109.110 108.800 0.008 0.000 2.225 246 G HA2 -0.345 3.617 3.960 0.003 0.000 0.267 246 G HA3 -0.345 3.617 3.960 0.003 0.000 0.267 246 G C -0.229 174.693 174.900 0.037 0.000 1.024 246 G CA 0.560 45.654 45.100 -0.009 0.000 0.784 246 G HN 0.812 nan 8.290 nan 0.000 0.507 247 F N 2.098 122.011 119.950 -0.061 0.000 2.390 247 F HA 0.528 5.057 4.527 0.003 0.000 0.361 247 F C 0.502 176.282 175.800 -0.034 0.000 1.124 247 F CA -0.874 57.096 58.000 -0.050 0.000 1.149 247 F CB 0.452 39.427 39.000 -0.041 0.000 1.160 247 F HN 0.380 nan 8.300 nan 0.000 0.501 248 N N 2.190 120.653 118.700 -0.395 0.000 2.459 248 N HA 0.250 4.992 4.740 0.003 0.000 0.288 248 N C -0.021 175.274 175.510 -0.358 0.000 1.186 248 N CA -0.705 52.191 53.050 -0.258 0.000 0.917 248 N CB 0.888 39.270 38.487 -0.176 0.000 1.219 248 N HN 0.453 nan 8.380 nan 0.000 0.525 249 D N -0.612 119.692 120.400 -0.159 0.000 2.218 249 D HA -0.180 4.462 4.640 0.003 0.000 0.204 249 D C 1.275 177.494 176.300 -0.135 0.000 0.976 249 D CA 1.157 55.090 54.000 -0.112 0.000 0.853 249 D CB 0.092 40.873 40.800 -0.031 0.000 0.939 249 D HN 0.834 nan 8.370 nan 0.000 0.481 250 E N 0.378 120.494 120.200 -0.140 0.000 2.038 250 E HA -0.206 4.146 4.350 0.003 0.000 0.195 250 E C 1.895 178.411 176.600 -0.141 0.000 1.000 250 E CA 1.277 57.611 56.400 -0.111 0.000 0.803 250 E CB -0.003 29.638 29.700 -0.098 0.000 0.750 250 E HN 0.060 nan 8.360 nan 0.000 0.448 251 V N 1.110 120.877 119.914 -0.245 0.000 2.343 251 V HA -0.269 3.853 4.120 0.003 0.000 0.247 251 V C 2.499 178.428 176.094 -0.274 0.000 1.051 251 V CA 2.185 64.317 62.300 -0.282 0.000 1.036 251 V CB -0.625 30.916 31.823 -0.470 0.000 0.654 251 V HN 0.300 nan 8.190 nan 0.000 0.451 252 K N -0.360 119.800 120.400 -0.399 0.000 2.074 252 K HA -0.299 4.023 4.320 0.003 0.000 0.209 252 K C 2.284 178.873 176.600 -0.017 0.000 1.048 252 K CA 2.038 58.247 56.287 -0.130 0.000 0.926 252 K CB -0.107 32.376 32.500 -0.029 0.000 0.713 252 K HN 0.529 nan 8.250 nan 0.000 0.444 253 Q N -0.383 119.395 119.800 -0.037 0.000 2.083 253 Q HA -0.097 4.245 4.340 0.003 0.000 0.198 253 Q C 2.016 178.038 176.000 0.037 0.000 0.969 253 Q CA 1.727 57.532 55.803 0.005 0.000 0.838 253 Q CB 0.087 28.822 28.738 -0.006 0.000 0.900 253 Q HN 0.409 nan 8.270 nan 0.000 0.436 254 S N -0.228 115.498 115.700 0.042 0.000 2.500 254 S HA -0.094 4.378 4.470 0.003 0.000 0.239 254 S C 1.301 176.042 174.600 0.235 0.000 0.989 254 S CA 0.749 59.029 58.200 0.133 0.000 0.951 254 S CB 0.039 63.327 63.200 0.146 0.000 0.759 254 S HN 0.176 nan 8.310 nan 0.000 0.523 255 L N 0.769 122.051 121.223 0.099 0.000 2.693 255 L HA 0.418 4.759 4.340 0.003 0.000 0.235 255 L C 1.852 178.744 176.870 0.037 0.000 1.127 255 L CA 0.374 55.227 54.840 0.021 0.000 0.914 255 L CB 0.010 42.035 42.059 -0.055 0.000 1.193 255 L HN 0.136 nan 8.230 nan 0.000 0.502 256 E N -0.064 120.173 120.200 0.061 0.000 2.170 256 E HA 0.056 4.408 4.350 0.003 0.000 0.191 256 E C 0.913 177.549 176.600 0.061 0.000 0.981 256 E CA 0.396 56.827 56.400 0.052 0.000 0.830 256 E CB -0.172 29.555 29.700 0.045 0.000 0.775 256 E HN 0.261 nan 8.360 nan 0.000 0.470 257 V N 2.338 122.303 119.914 0.085 0.000 2.790 257 V HA -0.172 3.950 4.120 0.003 0.000 0.304 257 V C 1.065 177.208 176.094 0.082 0.000 1.142 257 V CA 0.188 62.540 62.300 0.088 0.000 1.282 257 V CB 0.228 32.123 31.823 0.119 0.000 0.877 257 V HN 0.096 nan 8.190 nan 0.000 0.504 258 Q N 1.670 121.510 119.800 0.066 0.000 2.482 258 Q HA 0.042 4.384 4.340 0.003 0.000 0.209 258 Q C 0.983 177.027 176.000 0.072 0.000 0.961 258 Q CA 1.018 56.857 55.803 0.060 0.000 0.945 258 Q CB -0.585 28.181 28.738 0.046 0.000 1.012 258 Q HN 0.963 nan 8.270 nan 0.000 0.515 259 Q N 0.595 120.448 119.800 0.089 0.000 2.392 259 Q HA 0.410 4.752 4.340 0.003 0.000 0.262 259 Q C -0.676 175.399 176.000 0.126 0.000 1.003 259 Q CA 0.030 55.892 55.803 0.099 0.000 0.888 259 Q CB 0.641 29.441 28.738 0.103 0.000 1.260 259 Q HN 0.412 nan 8.270 nan 0.000 0.435 260 A N 3.747 126.635 122.820 0.114 0.000 2.511 260 A HA 0.197 4.519 4.320 0.003 0.000 0.242 260 A C -0.754 177.009 177.584 0.298 0.000 1.069 260 A CA 0.113 52.248 52.037 0.162 0.000 0.763 260 A CB 0.177 19.191 19.000 0.024 0.000 1.001 260 A HN 0.718 nan 8.150 nan 0.000 0.498 261 K N 0.927 121.521 120.400 0.323 0.000 2.318 261 K HA 0.651 4.973 4.320 0.003 0.000 0.249 261 K C -1.360 175.387 176.600 0.245 0.000 0.942 261 K CA -0.369 56.118 56.287 0.332 0.000 0.808 261 K CB 2.297 34.884 32.500 0.145 0.000 1.189 261 K HN 0.556 nan 8.250 nan 0.000 0.428 262 F N 2.876 122.874 119.950 0.080 0.000 2.529 262 F HA 0.465 4.994 4.527 0.003 0.000 0.320 262 F C -1.265 174.576 175.800 0.068 0.000 1.118 262 F CA -1.115 56.825 58.000 -0.101 0.000 0.915 262 F CB 1.032 39.845 39.000 -0.312 0.000 1.161 262 F HN 0.312 nan 8.300 nan 0.000 0.445 263 I N 7.428 127.527 120.570 -0.785 0.000 2.354 263 I HA 0.180 4.352 4.170 0.003 0.000 0.286 263 I C -0.675 174.994 176.117 -0.748 0.000 1.007 263 I CA -0.599 60.414 61.300 -0.478 0.000 1.167 263 I CB 0.921 38.792 38.000 -0.215 0.000 1.320 263 I HN 0.521 nan 8.210 nan 0.000 0.458 264 F N 6.680 126.357 119.950 -0.455 0.000 2.456 264 F HA 0.334 4.863 4.527 0.003 0.000 0.358 264 F C 0.714 176.551 175.800 0.061 0.000 1.095 264 F CA -0.262 57.616 58.000 -0.204 0.000 1.216 264 F CB 0.936 40.035 39.000 0.163 0.000 1.125 264 F HN 0.531 nan 8.300 nan 0.000 0.549 265 T N 3.145 117.314 114.554 -0.641 0.000 2.794 265 T HA 0.748 5.100 4.350 0.003 0.000 0.280 265 T C 0.199 174.689 174.700 -0.351 0.000 0.987 265 T CA -0.500 61.395 62.100 -0.341 0.000 0.993 265 T CB 1.243 69.942 68.868 -0.282 0.000 0.939 265 T HN 0.843 nan 8.240 nan 0.000 0.449 266 G N 0.645 109.453 108.800 0.013 0.000 2.535 266 G HA2 0.613 4.575 3.960 0.003 0.000 0.303 266 G HA3 0.613 4.575 3.960 0.003 0.000 0.303 266 G C -0.482 174.518 174.900 0.166 0.000 1.237 266 G CA -0.535 44.709 45.100 0.240 0.000 0.986 266 G HN 0.954 nan 8.290 nan 0.000 0.494 267 T N -2.622 112.071 114.554 0.231 0.000 2.618 267 T HA 0.733 5.085 4.350 0.003 0.000 0.286 267 T C -0.610 174.124 174.700 0.057 0.000 1.027 267 T CA 0.139 62.333 62.100 0.157 0.000 1.063 267 T CB 1.617 70.538 68.868 0.087 0.000 1.440 267 T HN 0.948 nan 8.240 nan 0.000 0.505 268 T N -0.537 113.915 114.554 -0.170 0.000 0.000 268 T HA 0.585 4.937 4.350 0.003 0.000 0.000 268 T C -1.612 172.717 174.700 -0.619 0.000 0.000 268 T CA -0.220 61.647 62.100 -0.389 0.000 0.000 268 T CB 1.365 69.784 68.868 -0.748 0.000 0.000 268 T HN 0.779 nan 8.240 nan 0.000 0.000 269 T N -0.275 113.796 114.554 -0.806 0.000 2.906 269 T HA 0.580 4.932 4.350 0.003 0.000 0.295 269 T C -0.611 173.671 174.700 -0.696 0.000 1.075 269 T CA -0.521 61.060 62.100 -0.866 0.000 1.005 269 T CB 1.206 69.449 68.868 -1.041 0.000 1.136 269 T HN 0.676 nan 8.240 nan 0.000 0.498 270 W N 1.026 122.238 121.300 -0.146 0.000 3.211 270 W HA 0.311 4.973 4.660 0.003 0.000 0.292 270 W C 0.920 177.401 176.519 -0.062 0.000 1.268 270 W CA -0.654 56.645 57.345 -0.077 0.000 1.702 270 W CB 0.507 29.949 29.460 -0.030 0.000 1.092 270 W HN 0.458 nan 8.180 nan 0.000 0.643 271 E N 0.354 120.595 120.200 0.068 0.000 2.360 271 E HA 0.092 4.443 4.350 0.003 0.000 0.269 271 E C 1.268 177.887 176.600 0.031 0.000 1.022 271 E CA 0.032 56.461 56.400 0.048 0.000 0.887 271 E CB 1.487 31.192 29.700 0.009 0.000 0.990 271 E HN 0.173 nan 8.360 nan 0.000 0.426 272 G N 3.808 112.638 108.800 0.050 0.000 2.394 272 G HA2 -0.195 3.767 3.960 0.003 0.000 0.215 272 G HA3 -0.195 3.767 3.960 0.003 0.000 0.215 272 G C 0.573 175.491 174.900 0.031 0.000 1.165 272 G CA -0.172 44.954 45.100 0.042 0.000 0.784 272 G HN 0.592 nan 8.290 nan 0.000 0.535 273 N N 1.412 120.131 118.700 0.032 0.000 2.160 273 N HA -0.086 4.656 4.740 0.003 0.000 0.283 273 N C 1.379 176.910 175.510 0.034 0.000 1.363 273 N CA 0.388 53.458 53.050 0.032 0.000 0.848 273 N CB 0.509 39.017 38.487 0.035 0.000 1.127 273 N HN 0.131 nan 8.380 nan 0.000 0.493 274 T N 2.089 116.663 114.554 0.034 0.000 2.760 274 T HA -0.206 4.146 4.350 0.003 0.000 0.269 274 T C 1.420 176.148 174.700 0.048 0.000 1.047 274 T CA 1.384 63.505 62.100 0.037 0.000 1.139 274 T CB 0.075 68.963 68.868 0.034 0.000 0.855 274 T HN 0.440 nan 8.240 nan 0.000 0.471 275 E N 0.633 120.862 120.200 0.050 0.000 2.017 275 E HA -0.080 4.272 4.350 0.003 0.000 0.193 275 E C 2.441 179.109 176.600 0.114 0.000 0.997 275 E CA 1.365 57.803 56.400 0.063 0.000 0.804 275 E CB -1.255 28.468 29.700 0.039 0.000 0.757 275 E HN 0.501 nan 8.360 nan 0.000 0.448 276 V N 1.656 121.638 119.914 0.114 0.000 2.490 276 V HA -0.244 3.878 4.120 0.003 0.000 0.250 276 V C 2.178 178.428 176.094 0.259 0.000 1.061 276 V CA 1.712 64.136 62.300 0.208 0.000 1.064 276 V CB -0.192 31.712 31.823 0.135 0.000 0.670 276 V HN 0.163 nan 8.190 nan 0.000 0.461 277 R N -0.187 120.377 120.500 0.107 0.000 2.075 277 R HA -0.094 4.247 4.340 0.003 0.000 0.232 277 R C 2.307 178.665 176.300 0.096 0.000 1.126 277 R CA 1.868 58.005 56.100 0.062 0.000 0.963 277 R CB -0.372 29.933 30.300 0.008 0.000 0.858 277 R HN 0.643 nan 8.270 nan 0.000 0.435 278 E N -0.044 120.196 120.200 0.066 0.000 2.106 278 E HA -0.224 4.128 4.350 0.003 0.000 0.192 278 E C 1.723 178.300 176.600 -0.038 0.000 0.984 278 E CA 1.071 57.453 56.400 -0.029 0.000 0.806 278 E CB -0.174 29.521 29.700 -0.009 0.000 0.750 278 E HN 0.334 nan 8.360 nan 0.000 0.458 279 Y N 0.373 120.671 120.300 -0.002 0.000 2.181 279 Y HA -0.287 4.265 4.550 0.003 0.000 0.288 279 Y C 1.816 177.700 175.900 -0.027 0.000 1.146 279 Y CA 1.494 59.583 58.100 -0.019 0.000 1.164 279 Y CB -0.432 38.064 38.460 0.060 0.000 0.982 279 Y HN 0.025 nan 8.280 nan 0.000 0.515 280 Y N -0.360 119.911 120.300 -0.049 0.000 2.097 280 Y HA -0.271 4.281 4.550 0.003 0.000 0.282 280 Y C 2.714 178.550 175.900 -0.107 0.000 1.152 280 Y CA 1.755 59.875 58.100 0.034 0.000 1.136 280 Y CB -0.696 37.876 38.460 0.187 0.000 0.975 280 Y HN 0.225 nan 8.280 nan 0.000 0.498 281 A N -0.420 122.391 122.820 -0.016 0.000 1.972 281 A HA -0.238 4.084 4.320 0.003 0.000 0.219 281 A C 1.981 179.314 177.584 -0.418 0.000 1.169 281 A CA 1.785 53.714 52.037 -0.180 0.000 0.635 281 A CB -0.548 18.237 19.000 -0.357 0.000 0.810 281 A HN 0.581 nan 8.150 nan 0.000 0.446 282 Q N -1.221 118.259 119.800 -0.533 0.000 2.137 282 Q HA -0.108 4.234 4.340 0.003 0.000 0.198 282 Q C 2.217 177.923 176.000 -0.490 0.000 0.960 282 Q CA 1.039 56.572 55.803 -0.451 0.000 0.847 282 Q CB -0.084 28.430 28.738 -0.374 0.000 0.915 282 Q HN 0.548 nan 8.270 nan 0.000 0.448 283 Q N 0.616 119.912 119.800 -0.839 0.000 2.079 283 Q HA -0.186 4.156 4.340 0.003 0.000 0.200 283 Q C 1.918 177.314 176.000 -1.007 0.000 0.974 283 Q CA 1.385 56.430 55.803 -1.263 0.000 0.840 283 Q CB -0.147 27.111 28.738 -2.467 0.000 0.898 283 Q HN 0.446 nan 8.270 nan 0.000 0.430 284 Q N 0.108 119.530 119.800 -0.629 0.000 2.050 284 Q HA -0.144 4.198 4.340 0.003 0.000 0.202 284 Q C 2.029 178.045 176.000 0.027 0.000 0.980 284 Q CA 0.981 56.812 55.803 0.046 0.000 0.840 284 Q CB -0.175 28.805 28.738 0.402 0.000 0.898 284 Q HN 0.297 nan 8.270 nan 0.000 0.424 285 L N 1.253 122.455 121.223 -0.034 0.000 2.012 285 L HA -0.226 4.116 4.340 0.003 0.000 0.210 285 L C 1.971 178.779 176.870 -0.104 0.000 1.073 285 L CA 2.567 57.378 54.840 -0.049 0.000 0.748 285 L CB -1.357 40.787 42.059 0.142 0.000 0.891 285 L HN 0.403 nan 8.230 nan 0.000 0.431 286 N N 0.123 118.757 118.700 -0.110 0.000 2.104 286 N HA -0.249 4.493 4.740 0.003 0.000 0.190 286 N C 1.913 177.444 175.510 0.034 0.000 1.024 286 N CA 1.864 54.877 53.050 -0.063 0.000 0.853 286 N CB -0.394 38.018 38.487 -0.125 0.000 1.008 286 N HN 0.373 nan 8.380 nan 0.000 0.424 287 L N 0.032 121.254 121.223 -0.002 0.000 2.083 287 L HA -0.024 4.317 4.340 0.003 0.000 0.209 287 L C 2.038 179.053 176.870 0.242 0.000 1.083 287 L CA 1.349 56.288 54.840 0.164 0.000 0.752 287 L CB -0.925 41.373 42.059 0.398 0.000 0.899 287 L HN 0.351 nan 8.230 nan 0.000 0.433 288 L N 0.140 121.307 121.223 -0.093 0.000 2.042 288 L HA -0.211 4.130 4.340 0.003 0.000 0.210 288 L C 2.165 178.999 176.870 -0.060 0.000 1.076 288 L CA 1.847 56.405 54.840 -0.469 0.000 0.749 288 L CB -1.140 40.385 42.059 -0.889 0.000 0.893 288 L HN 0.404 nan 8.230 nan 0.000 0.432 289 N N -0.897 117.771 118.700 -0.053 0.000 2.244 289 N HA -0.177 4.565 4.740 0.003 0.000 0.183 289 N C 1.723 177.206 175.510 -0.046 0.000 1.016 289 N CA 1.363 54.379 53.050 -0.057 0.000 0.866 289 N CB -0.451 37.968 38.487 -0.113 0.000 0.980 289 N HN 0.555 nan 8.380 nan 0.000 0.430 290 H N -0.895 118.141 119.070 -0.057 0.000 2.518 290 H HA 0.014 4.572 4.556 0.003 0.000 0.289 290 H C 1.172 176.443 175.328 -0.095 0.000 1.051 290 H CA 0.996 56.975 56.048 -0.116 0.000 1.280 290 H CB -0.016 29.620 29.762 -0.210 0.000 1.380 290 H HN 0.172 nan 8.280 nan 0.000 0.566 291 F N -0.908 119.111 119.950 0.116 0.000 2.274 291 F HA -0.057 4.472 4.527 0.003 0.000 0.288 291 F C 2.686 178.514 175.800 0.046 0.000 1.069 291 F CA 1.427 59.455 58.000 0.046 0.000 1.343 291 F CB -0.502 38.511 39.000 0.021 0.000 1.089 291 F HN 0.155 nan 8.300 nan 0.000 0.517 292 T N -2.592 112.099 114.554 0.229 0.000 3.035 292 T HA 0.030 4.382 4.350 0.003 0.000 0.259 292 T C 0.873 175.651 174.700 0.131 0.000 1.078 292 T CA 0.162 62.372 62.100 0.182 0.000 1.132 292 T CB -0.214 68.699 68.868 0.074 0.000 0.900 292 T HN -0.086 nan 8.240 nan 0.000 0.480 293 Q N 0.729 120.496 119.800 -0.053 0.000 2.327 293 Q HA 0.565 4.907 4.340 0.003 0.000 0.254 293 Q C 1.322 176.855 176.000 -0.777 0.000 0.952 293 Q CA 0.246 55.867 55.803 -0.304 0.000 0.884 293 Q CB 1.383 29.954 28.738 -0.278 0.000 1.224 293 Q HN 0.403 nan 8.270 nan 0.000 0.422 294 A N 2.947 125.111 122.820 -1.093 0.000 2.019 294 A HA -0.188 4.134 4.320 0.003 0.000 0.219 294 A C 1.020 178.145 177.584 -0.765 0.000 1.164 294 A CA 1.488 52.539 52.037 -1.644 0.000 0.644 294 A CB 0.007 18.505 19.000 -0.837 0.000 0.805 294 A HN 0.689 nan 8.150 nan 0.000 0.449 295 E N -0.043 119.883 120.200 -0.457 0.000 2.476 295 E HA 0.338 4.689 4.350 0.003 0.000 0.196 295 E C 0.839 177.300 176.600 -0.231 0.000 1.029 295 E CA 0.265 56.512 56.400 -0.254 0.000 0.896 295 E CB -0.445 29.134 29.700 -0.201 0.000 1.012 295 E HN 0.365 nan 8.360 nan 0.000 0.475 296 G N 0.735 109.371 108.800 -0.273 0.000 2.527 296 G HA2 0.053 4.015 3.960 0.003 0.000 0.248 296 G HA3 0.053 4.015 3.960 0.003 0.000 0.248 296 G C -0.016 174.876 174.900 -0.012 0.000 1.231 296 G CA -0.517 44.420 45.100 -0.272 0.000 0.838 296 G HN -0.102 nan 8.290 nan 0.000 0.570 297 D N 0.527 121.029 120.400 0.169 0.000 2.310 297 D HA -0.066 4.576 4.640 0.003 0.000 0.212 297 D C 1.863 178.195 176.300 0.054 0.000 0.965 297 D CA 0.848 54.936 54.000 0.147 0.000 0.879 297 D CB 0.209 41.106 40.800 0.162 0.000 0.921 297 D HN 0.291 nan 8.370 nan 0.000 0.510 298 L N -0.234 120.988 121.223 -0.001 0.000 3.014 298 L HA 0.221 4.563 4.340 0.003 0.000 0.263 298 L C 0.156 177.080 176.870 0.089 0.000 1.207 298 L CA -0.707 54.069 54.840 -0.106 0.000 1.017 298 L CB 0.102 41.746 42.059 -0.692 0.000 1.360 298 L HN -0.162 nan 8.230 nan 0.000 0.560 299 F N 3.564 123.506 119.950 -0.014 0.000 2.593 299 F HA -0.085 4.444 4.527 0.003 0.000 0.393 299 F C 1.379 177.224 175.800 0.076 0.000 1.037 299 F CA -0.285 57.730 58.000 0.024 0.000 1.195 299 F CB 0.619 39.623 39.000 0.007 0.000 1.034 299 F HN 0.076 nan 8.300 nan 0.000 0.552 300 I N 4.031 124.421 120.570 -0.301 0.000 3.904 300 I HA 0.448 4.620 4.170 0.003 0.000 0.333 300 I C 0.596 176.496 176.117 -0.362 0.000 1.361 300 I CA 0.686 61.828 61.300 -0.262 0.000 1.116 300 I CB -1.031 36.844 38.000 -0.208 0.000 1.028 300 I HN 0.721 nan 8.210 nan 0.000 0.398 301 G N 1.729 109.756 108.800 -1.289 0.000 2.612 301 G HA2 -0.177 3.785 3.960 0.003 0.000 0.686 301 G HA3 -0.177 3.785 3.960 0.003 0.000 0.686 301 G C -1.243 173.534 174.900 -0.204 0.000 1.274 301 G CA -0.363 44.285 45.100 -0.754 0.000 0.849 301 G HN 0.337 nan 8.290 nan 0.000 0.595 302 D N 0.654 121.152 120.400 0.163 0.000 2.634 302 D HA 0.471 5.112 4.640 0.003 0.000 0.318 302 D C 1.053 177.480 176.300 0.211 0.000 1.226 302 D CA 0.033 54.188 54.000 0.258 0.000 0.899 302 D CB 0.049 41.042 40.800 0.323 0.000 1.025 302 D HN 0.644 nan 8.370 nan 0.000 0.501 303 H N -0.905 118.146 119.070 -0.033 0.000 3.726 303 H HA 0.078 4.636 4.556 0.003 0.000 0.262 303 H C -0.685 174.599 175.328 -0.073 0.000 1.181 303 H CA -0.249 55.746 56.048 -0.089 0.000 1.143 303 H CB -0.647 29.003 29.762 -0.187 0.000 1.627 303 H HN 0.066 nan 8.280 nan 0.000 0.750 304 Y N 2.623 122.715 120.300 -0.347 0.000 2.299 304 Y HA 0.301 4.853 4.550 0.003 0.000 0.326 304 Y C 0.846 176.747 175.900 0.002 0.000 1.164 304 Y CA -0.399 57.573 58.100 -0.214 0.000 1.234 304 Y CB 1.360 39.710 38.460 -0.183 0.000 1.219 304 Y HN 0.018 nan 8.280 nan 0.000 0.497 305 K N 3.676 124.246 120.400 0.284 0.000 2.262 305 K HA 0.428 4.750 4.320 0.003 0.000 0.282 305 K C -1.316 175.461 176.600 0.296 0.000 1.066 305 K CA -0.499 55.911 56.287 0.206 0.000 0.901 305 K CB 0.213 32.835 32.500 0.204 0.000 1.089 305 K HN 0.530 nan 8.250 nan 0.000 0.476 306 I N 4.870 125.543 120.570 0.172 0.000 2.472 306 I HA 0.205 4.377 4.170 0.003 0.000 0.290 306 I C -0.578 175.606 176.117 0.112 0.000 1.016 306 I CA -0.102 61.364 61.300 0.277 0.000 1.348 306 I CB 0.439 38.581 38.000 0.237 0.000 1.417 306 I HN 0.463 nan 8.210 nan 0.000 0.521 307 Y N 4.507 124.913 120.300 0.175 0.000 2.605 307 Y HA 0.549 5.101 4.550 0.003 0.000 0.343 307 Y C -0.794 175.266 175.900 0.267 0.000 1.036 307 Y CA -1.197 56.996 58.100 0.156 0.000 1.065 307 Y CB 1.747 40.252 38.460 0.074 0.000 1.288 307 Y HN 0.397 nan 8.280 nan 0.000 0.481 308 F N 2.239 122.336 119.950 0.244 0.000 2.493 308 F HA 0.549 5.078 4.527 0.003 0.000 0.329 308 F C -0.608 175.289 175.800 0.162 0.000 1.126 308 F CA -1.102 57.030 58.000 0.221 0.000 0.937 308 F CB 1.003 40.121 39.000 0.196 0.000 1.146 308 F HN 0.312 nan 8.300 nan 0.000 0.442 309 K N 5.435 125.769 120.400 -0.109 0.000 2.533 309 K HA 0.379 4.701 4.320 0.003 0.000 0.207 309 K C -0.128 176.117 176.600 -0.592 0.000 1.052 309 K CA -0.385 55.718 56.287 -0.308 0.000 1.030 309 K CB 0.740 33.206 32.500 -0.058 0.000 1.522 309 K HN 0.713 nan 8.250 nan 0.000 0.543 310 G N 1.724 109.828 108.800 -1.159 0.000 2.594 310 G HA2 -0.011 3.951 3.960 0.003 0.000 0.243 310 G HA3 -0.011 3.951 3.960 0.003 0.000 0.243 310 G C -0.577 174.193 174.900 -0.217 0.000 1.229 310 G CA -0.321 44.305 45.100 -0.791 0.000 0.843 310 G HN 0.688 nan 8.290 nan 0.000 0.578 311 H N 2.193 121.195 119.070 -0.113 0.000 2.815 311 H HA 0.066 4.624 4.556 0.003 0.000 0.350 311 H C -1.414 173.888 175.328 -0.044 0.000 1.080 311 H CA -1.345 54.673 56.048 -0.050 0.000 1.433 311 H CB 1.501 31.251 29.762 -0.020 0.000 1.432 311 H HN 0.086 nan 8.280 nan 0.000 0.592 312 P HA -0.146 nan 4.420 nan 0.000 0.217 312 P C 0.811 178.241 177.300 0.217 0.000 1.151 312 P CA 1.494 64.612 63.100 0.031 0.000 0.849 312 P CB 0.335 31.980 31.700 -0.092 0.000 0.787 313 R N -1.005 119.823 120.500 0.546 0.000 2.515 313 R HA 0.267 4.609 4.340 0.003 0.000 0.294 313 R C 1.919 178.270 176.300 0.086 0.000 1.021 313 R CA 0.302 56.575 56.100 0.288 0.000 1.081 313 R CB -1.014 29.510 30.300 0.375 0.000 1.263 313 R HN 0.202 nan 8.270 nan 0.000 0.557 314 G N 0.972 109.855 108.800 0.138 0.000 2.440 314 G HA2 -0.168 3.793 3.960 0.003 0.000 0.218 314 G HA3 -0.168 3.793 3.960 0.003 0.000 0.218 314 G C 1.045 175.989 174.900 0.073 0.000 1.154 314 G CA 0.886 46.031 45.100 0.075 0.000 0.767 314 G HN 0.518 nan 8.290 nan 0.000 0.552 315 G N 1.033 109.885 108.800 0.086 0.000 2.634 315 G HA2 -0.448 3.514 3.960 0.003 0.000 0.309 315 G HA3 -0.448 3.514 3.960 0.003 0.000 0.309 315 G C 1.214 176.177 174.900 0.105 0.000 1.265 315 G CA 1.688 46.837 45.100 0.081 0.000 0.998 315 G HN 0.930 nan 8.290 nan 0.000 0.551 316 E N 0.287 120.543 120.200 0.094 0.000 2.171 316 E HA -0.181 4.171 4.350 0.003 0.000 0.197 316 E C 2.462 179.159 176.600 0.162 0.000 0.997 316 E CA 1.893 58.363 56.400 0.116 0.000 0.810 316 E CB -0.241 29.513 29.700 0.090 0.000 0.738 316 E HN 0.559 nan 8.360 nan 0.000 0.467 317 I N 2.255 122.912 120.570 0.146 0.000 2.163 317 I HA -0.236 3.936 4.170 0.003 0.000 0.243 317 I C 1.929 178.232 176.117 0.310 0.000 1.085 317 I CA 1.302 62.718 61.300 0.194 0.000 1.347 317 I CB -1.540 36.554 38.000 0.157 0.000 1.044 317 I HN 0.183 nan 8.210 nan 0.000 0.408 318 N N 1.288 120.179 118.700 0.318 0.000 2.188 318 N HA -0.153 4.589 4.740 0.003 0.000 0.184 318 N C 1.424 177.185 175.510 0.419 0.000 1.018 318 N CA 1.253 54.597 53.050 0.491 0.000 0.858 318 N CB -0.372 38.304 38.487 0.316 0.000 0.989 318 N HN 0.402 nan 8.380 nan 0.000 0.426 319 D N 0.258 120.817 120.400 0.265 0.000 2.123 319 D HA -0.185 4.457 4.640 0.003 0.000 0.196 319 D C 1.803 178.196 176.300 0.156 0.000 0.992 319 D CA 0.757 54.869 54.000 0.186 0.000 0.833 319 D CB -0.526 40.358 40.800 0.140 0.000 0.954 319 D HN 0.288 nan 8.370 nan 0.000 0.455 320 Y N 1.195 121.542 120.300 0.079 0.000 2.069 320 Y HA -0.279 4.273 4.550 0.003 0.000 0.278 320 Y C 2.234 178.119 175.900 -0.026 0.000 1.175 320 Y CA 1.337 59.454 58.100 0.029 0.000 1.134 320 Y CB -0.368 38.112 38.460 0.035 0.000 0.965 320 Y HN -0.139 nan 8.280 nan 0.000 0.498 321 I N 0.002 120.593 120.570 0.035 0.000 2.163 321 I HA -0.338 3.834 4.170 0.003 0.000 0.243 321 I C 2.354 178.336 176.117 -0.225 0.000 1.085 321 I CA 1.496 62.662 61.300 -0.222 0.000 1.347 321 I CB -0.921 36.696 38.000 -0.639 0.000 1.044 321 I HN 0.243 nan 8.210 nan 0.000 0.408 322 L N 0.099 121.274 121.223 -0.080 0.000 2.191 322 L HA -0.184 4.158 4.340 0.003 0.000 0.212 322 L C 1.720 178.542 176.870 -0.079 0.000 1.103 322 L CA 0.994 55.818 54.840 -0.026 0.000 0.769 322 L CB -0.701 41.413 42.059 0.091 0.000 0.908 322 L HN 0.332 nan 8.230 nan 0.000 0.438 323 N N -0.182 118.444 118.700 -0.124 0.000 2.467 323 N HA -0.045 4.697 4.740 0.003 0.000 0.184 323 N C 0.844 176.215 175.510 -0.232 0.000 1.106 323 N CA 0.602 53.559 53.050 -0.155 0.000 0.892 323 N CB 0.091 38.491 38.487 -0.145 0.000 0.969 323 N HN 0.432 nan 8.380 nan 0.000 0.454 324 N N -0.497 118.021 118.700 -0.303 0.000 2.118 324 N HA 0.150 4.892 4.740 0.003 0.000 0.226 324 N C -0.247 175.132 175.510 -0.219 0.000 1.305 324 N CA -0.041 52.828 53.050 -0.302 0.000 0.890 324 N CB 1.539 39.734 38.487 -0.487 0.000 1.118 324 N HN 0.022 nan 8.380 nan 0.000 0.511 325 A N 0.819 123.522 122.820 -0.195 0.000 2.256 325 A HA 0.477 4.799 4.320 0.003 0.000 0.318 325 A C 0.969 178.485 177.584 -0.113 0.000 1.103 325 A CA -0.312 51.629 52.037 -0.160 0.000 0.860 325 A CB 1.887 20.776 19.000 -0.184 0.000 1.182 325 A HN 0.030 nan 8.150 nan 0.000 0.501 326 K N -0.215 120.131 120.400 -0.090 0.000 3.590 326 K HA 0.126 4.448 4.320 0.003 0.000 0.170 326 K C -0.224 176.345 176.600 -0.053 0.000 1.138 326 K CA -0.315 55.933 56.287 -0.066 0.000 1.560 326 K CB 0.015 32.481 32.500 -0.056 0.000 2.149 326 K HN 0.689 nan 8.250 nan 0.000 0.487 327 N N 2.378 121.053 118.700 -0.041 0.000 2.739 327 N HA 0.078 4.820 4.740 0.003 0.000 0.266 327 N C -0.927 174.556 175.510 -0.045 0.000 1.168 327 N CA 0.238 53.264 53.050 -0.040 0.000 1.055 327 N CB 0.149 38.619 38.487 -0.028 0.000 1.393 327 N HN 0.315 nan 8.380 nan 0.000 0.514 328 I N 1.145 121.685 120.570 -0.050 0.000 2.582 328 I HA 0.253 4.425 4.170 0.003 0.000 0.292 328 I C -0.631 175.448 176.117 -0.063 0.000 1.066 328 I CA -0.360 60.915 61.300 -0.043 0.000 1.053 328 I CB 2.204 40.209 38.000 0.007 0.000 1.241 328 I HN -0.007 nan 8.210 nan 0.000 0.421 329 T N 7.264 121.716 114.554 -0.169 0.000 2.733 329 T HA 0.211 4.563 4.350 0.003 0.000 0.294 329 T C 0.238 174.981 174.700 0.071 0.000 0.956 329 T CA -0.310 61.696 62.100 -0.156 0.000 0.987 329 T CB 0.140 68.721 68.868 -0.478 0.000 0.920 329 T HN 0.556 nan 8.240 nan 0.000 0.470 330 N N 3.779 122.547 118.700 0.114 0.000 2.520 330 N HA 0.103 4.845 4.740 0.003 0.000 0.273 330 N C -0.728 174.855 175.510 0.121 0.000 1.155 330 N CA -0.361 52.793 53.050 0.174 0.000 0.967 330 N CB 0.457 39.035 38.487 0.152 0.000 1.092 330 N HN 0.374 nan 8.380 nan 0.000 0.457 331 I N 4.776 125.398 120.570 0.086 0.000 2.371 331 I HA 0.284 4.456 4.170 0.003 0.000 0.282 331 I C -2.133 173.949 176.117 -0.058 0.000 1.031 331 I CA -2.336 58.972 61.300 0.014 0.000 1.180 331 I CB 0.475 38.470 38.000 -0.007 0.000 1.336 331 I HN 0.348 nan 8.210 nan 0.000 0.467 332 P HA -0.137 nan 4.420 nan 0.000 0.252 332 P C 0.982 178.223 177.300 -0.099 0.000 1.126 332 P CA 0.470 63.527 63.100 -0.072 0.000 0.777 332 P CB 0.536 32.190 31.700 -0.077 0.000 0.711 333 A N 4.834 127.585 122.820 -0.115 0.000 2.032 333 A HA -0.269 4.053 4.320 0.003 0.000 0.221 333 A C 1.737 179.251 177.584 -0.116 0.000 1.165 333 A CA 2.187 54.145 52.037 -0.131 0.000 0.645 333 A CB -1.169 17.770 19.000 -0.103 0.000 0.807 333 A HN 0.691 nan 8.150 nan 0.000 0.453 334 N N -0.576 118.054 118.700 -0.117 0.000 2.550 334 N HA 0.005 4.747 4.740 0.003 0.000 0.186 334 N C 0.217 175.620 175.510 -0.178 0.000 1.110 334 N CA 0.455 53.405 53.050 -0.167 0.000 0.912 334 N CB -0.203 38.180 38.487 -0.173 0.000 0.968 334 N HN 0.361 nan 8.380 nan 0.000 0.448 335 I N 1.145 121.652 120.570 -0.106 0.000 2.371 335 I HA 0.131 4.303 4.170 0.003 0.000 0.290 335 I C 0.142 176.240 176.117 -0.031 0.000 1.028 335 I CA -0.463 60.811 61.300 -0.042 0.000 1.345 335 I CB 0.871 38.874 38.000 0.005 0.000 1.407 335 I HN 0.052 nan 8.210 nan 0.000 0.501 336 S N 5.584 121.297 115.700 0.021 0.000 2.548 336 S HA 0.098 4.569 4.470 0.003 0.000 0.277 336 S C 1.022 175.641 174.600 0.032 0.000 1.315 336 S CA -0.474 57.758 58.200 0.053 0.000 1.050 336 S CB 0.523 63.816 63.200 0.154 0.000 0.918 336 S HN 0.522 nan 8.310 nan 0.000 0.497 337 F N 3.433 123.304 119.950 -0.132 0.000 2.115 337 F HA -0.196 4.333 4.527 0.003 0.000 0.300 337 F C 1.832 177.497 175.800 -0.224 0.000 1.092 337 F CA 1.902 59.785 58.000 -0.194 0.000 1.245 337 F CB -0.220 38.621 39.000 -0.266 0.000 0.995 337 F HN 0.631 nan 8.300 nan 0.000 0.481 338 E N -0.256 119.969 120.200 0.041 0.000 2.396 338 E HA -0.151 4.201 4.350 0.003 0.000 0.200 338 E C 2.143 178.619 176.600 -0.208 0.000 1.023 338 E CA 1.006 57.307 56.400 -0.165 0.000 0.857 338 E CB -0.382 29.113 29.700 -0.342 0.000 0.775 338 E HN 0.351 nan 8.360 nan 0.000 0.525 339 V N 0.671 120.466 119.914 -0.198 0.000 2.667 339 V HA -0.136 3.986 4.120 0.003 0.000 0.252 339 V C 1.358 177.156 176.094 -0.493 0.000 1.065 339 V CA 0.773 62.890 62.300 -0.304 0.000 1.083 339 V CB -0.508 31.174 31.823 -0.236 0.000 0.692 339 V HN 0.220 nan 8.190 nan 0.000 0.468 344 G N 1.815 110.518 108.800 -0.161 0.000 2.258 344 G HA2 -0.246 3.716 3.960 0.003 0.000 0.274 344 G HA3 -0.246 3.716 3.960 0.003 0.000 0.274 344 G C 0.449 175.290 174.900 -0.098 0.000 1.021 344 G CA 0.587 45.629 45.100 -0.097 0.000 0.798 344 G HN 0.712 nan 8.290 nan 0.000 0.507 345 L N -0.640 120.494 121.223 -0.147 0.000 2.791 345 L HA 0.328 4.670 4.340 0.003 0.000 0.239 345 L C 0.956 177.712 176.870 -0.190 0.000 1.203 345 L CA -0.833 53.932 54.840 -0.126 0.000 1.002 345 L CB 0.004 42.020 42.059 -0.073 0.000 1.295 345 L HN 0.144 nan 8.230 nan 0.000 0.504 346 L N 2.303 123.411 121.223 -0.192 0.000 2.485 346 L HA 0.164 4.506 4.340 0.003 0.000 0.275 346 L C -1.447 175.337 176.870 -0.144 0.000 1.207 346 L CA -0.899 53.819 54.840 -0.205 0.000 0.855 346 L CB -0.038 41.940 42.059 -0.136 0.000 1.114 346 L HN -0.022 nan 8.230 nan 0.000 0.485 347 P HA 0.196 nan 4.420 nan 0.000 0.284 347 P C -0.398 176.898 177.300 -0.008 0.000 1.292 347 P CA -0.432 62.611 63.100 -0.096 0.000 0.800 347 P CB 0.972 32.577 31.700 -0.159 0.000 1.188 348 D N -0.725 119.714 120.400 0.065 0.000 2.194 348 D HA 0.000 4.642 4.640 0.003 0.000 0.204 348 D C 0.383 176.744 176.300 0.103 0.000 0.964 348 D CA 1.474 55.549 54.000 0.125 0.000 0.846 348 D CB 0.306 41.265 40.800 0.264 0.000 0.962 348 D HN 0.263 nan 8.370 nan 0.000 0.490 349 K N 0.520 120.952 120.400 0.053 0.000 2.498 349 K HA 0.503 4.824 4.320 0.003 0.000 0.254 349 K C -0.967 175.578 176.600 -0.092 0.000 0.933 349 K CA -0.703 55.610 56.287 0.044 0.000 0.806 349 K CB 3.390 35.928 32.500 0.063 0.000 1.301 349 K HN -0.241 nan 8.250 nan 0.000 0.432 350 V N 0.348 120.211 119.914 -0.084 0.000 2.656 350 V HA 0.838 4.960 4.120 0.003 0.000 0.307 350 V C 0.063 176.084 176.094 -0.121 0.000 1.051 350 V CA -0.842 61.303 62.300 -0.259 0.000 0.893 350 V CB 2.060 33.796 31.823 -0.145 0.000 0.999 350 V HN 0.907 nan 8.190 nan 0.000 0.426 351 G N 1.145 109.719 108.800 -0.378 0.000 2.733 351 G HA2 0.855 4.817 3.960 0.003 0.000 0.297 351 G HA3 0.855 4.817 3.960 0.003 0.000 0.297 351 G C -0.454 174.240 174.900 -0.344 0.000 1.422 351 G CA 0.173 45.144 45.100 -0.216 0.000 0.942 351 G HN 1.369 nan 8.290 nan 0.000 0.510 352 G N -1.236 107.506 108.800 -0.095 0.000 2.368 352 G HA2 0.483 4.445 3.960 0.003 0.000 0.269 352 G HA3 0.483 4.445 3.960 0.003 0.000 0.269 352 G C -1.064 173.728 174.900 -0.180 0.000 1.291 352 G CA 0.080 45.052 45.100 -0.213 0.000 0.903 352 G HN 1.330 nan 8.290 nan 0.000 0.483 353 V N 1.546 121.333 119.914 -0.212 0.000 2.715 353 V HA 0.501 4.623 4.120 0.003 0.000 0.299 353 V C 1.408 177.278 176.094 -0.372 0.000 1.054 353 V CA 0.246 62.355 62.300 -0.318 0.000 1.077 353 V CB 0.952 32.610 31.823 -0.275 0.000 0.972 353 V HN 1.704 nan 8.190 nan 0.000 0.484 354 A N 4.423 126.864 122.820 -0.631 0.000 2.540 354 A HA 0.547 4.869 4.320 0.003 0.000 0.239 354 A C 0.551 178.086 177.584 -0.081 0.000 1.061 354 A CA 0.691 52.357 52.037 -0.618 0.000 0.758 354 A CB -0.055 18.222 19.000 -1.205 0.000 0.991 354 A HN 1.451 nan 8.150 nan 0.000 0.502 355 S N 0.407 116.232 115.700 0.208 0.000 2.636 355 S HA 0.433 4.905 4.470 0.003 0.000 0.268 355 S C 0.624 175.486 174.600 0.436 0.000 1.159 355 S CA 0.121 58.532 58.200 0.351 0.000 0.815 355 S CB 0.583 63.902 63.200 0.199 0.000 1.130 355 S HN 0.726 nan 8.310 nan 0.000 0.471 356 S N 1.074 116.957 115.700 0.304 0.000 2.419 356 S HA -0.068 4.404 4.470 0.003 0.000 0.233 356 S C 1.969 176.673 174.600 0.175 0.000 1.016 356 S CA 1.396 59.734 58.200 0.229 0.000 0.974 356 S CB -0.849 62.393 63.200 0.069 0.000 0.786 356 S HN 0.770 nan 8.310 nan 0.000 0.492 357 L N -1.018 120.171 121.223 -0.057 0.000 2.275 357 L HA 0.036 4.378 4.340 0.003 0.000 0.215 357 L C 1.453 178.052 176.870 -0.451 0.000 1.119 357 L CA 1.713 56.344 54.840 -0.348 0.000 0.790 357 L CB -2.017 39.620 42.059 -0.704 0.000 0.919 357 L HN 0.248 nan 8.230 nan 0.000 0.443 358 Y N -0.616 119.595 120.300 -0.148 0.000 2.516 358 Y HA 0.020 4.572 4.550 0.003 0.000 0.291 358 Y C 2.279 178.126 175.900 -0.088 0.000 1.131 358 Y CA 0.755 58.743 58.100 -0.186 0.000 1.281 358 Y CB -0.459 37.866 38.460 -0.225 0.000 1.013 358 Y HN -0.011 nan 8.280 nan 0.000 0.554 359 F N -0.610 119.347 119.950 0.012 0.000 2.234 359 F HA -0.190 4.339 4.527 0.003 0.000 0.299 359 F C 2.232 178.033 175.800 0.003 0.000 1.087 359 F CA 1.326 59.340 58.000 0.023 0.000 1.340 359 F CB -0.105 38.911 39.000 0.027 0.000 1.031 359 F HN 0.003 nan 8.300 nan 0.000 0.500 360 S N -0.841 114.903 115.700 0.074 0.000 2.578 360 S HA 0.197 4.669 4.470 0.003 0.000 0.231 360 S C 0.153 174.628 174.600 -0.208 0.000 0.994 360 S CA -0.466 57.663 58.200 -0.119 0.000 0.956 360 S CB -0.164 62.709 63.200 -0.545 0.000 0.870 360 S HN 0.090 nan 8.310 nan 0.000 0.494 361 L N 3.367 124.496 121.223 -0.157 0.000 2.281 361 L HA 0.514 4.856 4.340 0.003 0.000 0.285 361 L C -2.707 174.131 176.870 -0.054 0.000 1.074 361 L CA -1.649 53.105 54.840 -0.142 0.000 0.817 361 L CB 0.585 42.475 42.059 -0.280 0.000 1.168 361 L HN 0.001 nan 8.230 nan 0.000 0.434 362 P HA -0.073 nan 4.420 nan 0.000 0.257 362 P C 0.442 177.747 177.300 0.008 0.000 1.162 362 P CA 0.329 63.428 63.100 -0.002 0.000 0.762 362 P CB 0.510 32.211 31.700 0.002 0.000 0.753 363 K N 5.131 125.539 120.400 0.013 0.000 2.049 363 K HA -0.271 4.051 4.320 0.003 0.000 0.219 363 K C 1.657 178.268 176.600 0.018 0.000 1.056 363 K CA 2.191 58.486 56.287 0.013 0.000 0.946 363 K CB -0.359 32.149 32.500 0.014 0.000 0.723 363 K HN 0.519 nan 8.250 nan 0.000 0.453 364 E N 0.619 120.833 120.200 0.023 0.000 2.401 364 E HA -0.203 4.149 4.350 0.003 0.000 0.199 364 E C 0.902 177.528 176.600 0.042 0.000 1.023 364 E CA 1.172 57.591 56.400 0.031 0.000 0.859 364 E CB -0.188 29.533 29.700 0.034 0.000 0.780 364 E HN 0.445 nan 8.360 nan 0.000 0.523 365 K N 0.503 120.926 120.400 0.039 0.000 2.404 365 K HA 0.160 4.482 4.320 0.003 0.000 0.194 365 K C 0.420 177.056 176.600 0.060 0.000 1.023 365 K CA -0.176 56.140 56.287 0.048 0.000 1.094 365 K CB 0.475 32.996 32.500 0.035 0.000 0.841 365 K HN 0.079 nan 8.250 nan 0.000 0.523 366 I N 1.614 122.218 120.570 0.057 0.000 2.505 366 I HA -0.057 4.115 4.170 0.003 0.000 0.287 366 I C 1.515 177.675 176.117 0.071 0.000 1.104 366 I CA 0.573 61.914 61.300 0.067 0.000 1.387 366 I CB 1.081 39.090 38.000 0.015 0.000 1.404 366 I HN 0.036 nan 8.210 nan 0.000 0.528 367 S N 5.552 121.333 115.700 0.135 0.000 2.384 367 S HA 0.081 4.553 4.470 0.003 0.000 0.217 367 S C 0.367 175.117 174.600 0.251 0.000 1.041 367 S CA 0.746 59.079 58.200 0.221 0.000 0.948 367 S CB 0.215 63.641 63.200 0.377 0.000 0.872 367 S HN 0.791 nan 8.310 nan 0.000 0.512 368 H N -0.971 118.223 119.070 0.207 0.000 3.120 368 H HA 0.339 4.897 4.556 0.003 0.000 0.314 368 H C -1.883 173.431 175.328 -0.023 0.000 1.151 368 H CA -0.853 55.273 56.048 0.130 0.000 1.404 368 H CB 0.714 30.611 29.762 0.225 0.000 2.031 368 H HN 0.116 nan 8.280 nan 0.000 0.513 369 I N 5.283 125.885 120.570 0.053 0.000 2.330 369 I HA 0.250 4.421 4.170 0.003 0.000 0.289 369 I C -0.318 175.544 176.117 -0.425 0.000 1.001 369 I CA -0.446 60.608 61.300 -0.411 0.000 1.193 369 I CB 0.502 38.107 38.000 -0.659 0.000 1.345 369 I HN 0.344 nan 8.210 nan 0.000 0.461 370 I N 6.748 127.039 120.570 -0.464 0.000 2.437 370 I HA 0.407 4.579 4.170 0.003 0.000 0.298 370 I C -0.118 175.580 176.117 -0.699 0.000 0.984 370 I CA -0.158 60.904 61.300 -0.397 0.000 1.214 370 I CB 1.084 39.027 38.000 -0.095 0.000 1.365 370 I HN 0.187 nan 8.210 nan 0.000 0.469 371 F N 2.598 122.300 119.950 -0.412 0.000 2.432 371 F HA 0.598 5.127 4.527 0.003 0.000 0.329 371 F C 0.982 176.607 175.800 -0.292 0.000 1.076 371 F CA -0.586 57.149 58.000 -0.442 0.000 1.018 371 F CB 1.456 40.073 39.000 -0.638 0.000 1.201 371 F HN 0.501 nan 8.300 nan 0.000 0.489 386 N N 2.614 121.333 118.700 0.031 0.000 2.422 386 N HA 0.280 5.022 4.740 0.003 0.000 0.266 386 N C -1.817 173.726 175.510 0.055 0.000 1.007 386 N CA -1.617 51.469 53.050 0.059 0.000 0.941 386 N CB 1.800 40.347 38.487 0.100 0.000 1.115 386 N HN 0.211 nan 8.380 nan 0.000 0.492 387 P HA -0.213 nan 4.420 nan 0.000 0.216 387 P C 1.310 178.730 177.300 0.200 0.000 1.153 387 P CA 1.361 64.531 63.100 0.117 0.000 0.858 387 P CB -0.002 31.758 31.700 0.100 0.000 0.789 388 Y N 0.549 120.895 120.300 0.077 0.000 2.274 388 Y HA -0.174 4.378 4.550 0.003 0.000 0.290 388 Y C 2.280 178.207 175.900 0.046 0.000 1.145 388 Y CA 0.442 58.623 58.100 0.135 0.000 1.203 388 Y CB -0.043 38.548 38.460 0.218 0.000 0.984 388 Y HN -0.254 nan 8.280 nan 0.000 0.533 389 V N 0.411 120.311 119.914 -0.023 0.000 2.379 389 V HA -0.296 3.826 4.120 0.003 0.000 0.245 389 V C 1.912 177.958 176.094 -0.080 0.000 1.044 389 V CA 2.113 64.204 62.300 -0.348 0.000 1.036 389 V CB -0.463 31.053 31.823 -0.513 0.000 0.664 389 V HN 0.324 nan 8.190 nan 0.000 0.453 390 K N -0.124 120.286 120.400 0.016 0.000 2.103 390 K HA -0.077 4.245 4.320 0.003 0.000 0.207 390 K C 0.985 177.676 176.600 0.152 0.000 1.048 390 K CA 0.657 56.984 56.287 0.067 0.000 0.930 390 K CB -0.406 32.141 32.500 0.077 0.000 0.716 390 K HN 0.309 nan 8.250 nan 0.000 0.444 394 R N 0.702 121.250 120.500 0.080 0.000 2.105 394 R HA -0.065 4.276 4.340 0.003 0.000 0.239 394 R C 1.130 177.479 176.300 0.082 0.000 1.135 394 R CA 1.284 57.436 56.100 0.088 0.000 0.967 394 R CB -0.113 30.273 30.300 0.143 0.000 0.861 394 R HN 0.008 nan 8.270 nan 0.000 0.442 395 L N -0.472 120.807 121.223 0.093 0.000 2.599 395 L HA 0.162 4.504 4.340 0.003 0.000 0.230 395 L C 1.334 178.213 176.870 0.014 0.000 1.141 395 L CA 1.145 56.023 54.840 0.064 0.000 0.877 395 L CB -0.309 41.767 42.059 0.028 0.000 1.009 395 L HN 0.451 nan 8.230 nan 0.000 0.447 396 G N -0.433 108.370 108.800 0.005 0.000 2.166 396 G HA2 -0.352 3.610 3.960 0.003 0.000 0.260 396 G HA3 -0.352 3.610 3.960 0.003 0.000 0.260 396 G C 1.261 176.141 174.900 -0.033 0.000 0.986 396 G CA 0.744 45.839 45.100 -0.007 0.000 0.683 396 G HN 0.434 nan 8.290 nan 0.000 0.527 397 I N 0.259 120.789 120.570 -0.067 0.000 2.493 397 I HA 0.068 4.240 4.170 0.003 0.000 0.254 397 I C 1.609 177.673 176.117 -0.088 0.000 1.160 397 I CA 1.499 62.736 61.300 -0.104 0.000 1.445 397 I CB -0.241 37.634 38.000 -0.208 0.000 1.086 397 I HN 0.564 nan 8.210 nan 0.000 0.433 398 I N -2.448 118.085 120.570 -0.063 0.000 2.934 398 I HA 0.473 4.645 4.170 0.003 0.000 0.306 398 I C -0.926 175.170 176.117 -0.035 0.000 1.110 398 I CA -1.174 60.096 61.300 -0.050 0.000 1.019 398 I CB 1.788 39.779 38.000 -0.016 0.000 1.227 398 I HN -0.154 nan 8.210 nan 0.000 0.434 399 D N 1.948 122.327 120.400 -0.034 0.000 2.469 399 D HA 0.197 4.839 4.640 0.003 0.000 0.278 399 D C 0.583 176.872 176.300 -0.018 0.000 1.231 399 D CA -0.266 53.720 54.000 -0.024 0.000 1.075 399 D CB 0.375 41.160 40.800 -0.026 0.000 1.121 399 D HN 0.548 nan 8.370 nan 0.000 0.571 400 E N -0.520 119.673 120.200 -0.012 0.000 2.274 400 E HA -0.050 4.302 4.350 0.003 0.000 0.194 400 E C 0.875 177.471 176.600 -0.006 0.000 0.996 400 E CA 0.227 56.621 56.400 -0.009 0.000 0.840 400 E CB -0.476 29.221 29.700 -0.004 0.000 0.772 400 E HN 0.384 nan 8.360 nan 0.000 0.491 401 S N 0.998 116.696 115.700 -0.003 0.000 2.564 401 S HA -0.121 4.351 4.470 0.003 0.000 0.263 401 S C 0.528 175.135 174.600 0.012 0.000 1.378 401 S CA -0.243 57.962 58.200 0.008 0.000 0.996 401 S CB 0.451 63.659 63.200 0.014 0.000 0.881 401 S HN 0.001 nan 8.310 nan 0.000 0.555 402 Q N 1.920 121.734 119.800 0.024 0.000 2.262 402 Q HA 0.174 4.515 4.340 0.003 0.000 0.272 402 Q C -0.582 175.433 176.000 0.024 0.000 1.076 402 Q CA 0.099 55.917 55.803 0.025 0.000 0.905 402 Q CB 0.531 29.291 28.738 0.036 0.000 1.182 402 Q HN 0.558 nan 8.270 nan 0.000 0.390 403 V N 5.997 125.898 119.914 -0.022 0.000 2.655 403 V HA 0.024 4.146 4.120 0.003 0.000 0.300 403 V C 0.791 176.829 176.094 -0.094 0.000 1.044 403 V CA 0.232 62.483 62.300 -0.080 0.000 1.095 403 V CB 0.539 32.184 31.823 -0.297 0.000 0.952 403 V HN 0.574 nan 8.190 nan 0.000 0.485 404 I N 5.016 125.537 120.570 -0.083 0.000 2.396 404 I HA 0.373 4.545 4.170 0.003 0.000 0.292 404 I C -0.523 175.502 176.117 -0.153 0.000 0.999 404 I CA -0.054 61.190 61.300 -0.094 0.000 1.310 404 I CB 0.925 38.814 38.000 -0.184 0.000 1.404 404 I HN 0.373 nan 8.210 nan 0.000 0.496 405 F N 4.042 124.035 119.950 0.070 0.000 2.508 405 F HA 0.250 4.778 4.527 0.003 0.000 0.325 405 F C 0.993 176.901 175.800 0.179 0.000 1.090 405 F CA -0.492 57.584 58.000 0.126 0.000 0.945 405 F CB 1.360 40.423 39.000 0.105 0.000 1.156 405 F HN 0.594 nan 8.300 nan 0.000 0.463 406 W N 2.617 124.043 121.300 0.209 0.000 2.284 406 W HA -0.419 4.243 4.660 0.003 0.000 0.355 406 W C 1.805 178.326 176.519 0.003 0.000 1.501 406 W CA 1.850 59.225 57.345 0.050 0.000 1.448 406 W CB 0.119 29.618 29.460 0.065 0.000 1.045 406 W HN 0.619 nan 8.180 nan 0.000 0.470 407 D N -0.575 120.020 120.400 0.324 0.000 2.363 407 D HA -0.097 4.545 4.640 0.003 0.000 0.226 407 D C 1.597 177.942 176.300 0.075 0.000 1.020 407 D CA 1.221 55.301 54.000 0.133 0.000 0.892 407 D CB -0.599 40.304 40.800 0.172 0.000 0.900 407 D HN 0.174 nan 8.370 nan 0.000 0.531 408 S N -0.177 115.576 115.700 0.089 0.000 2.575 408 S HA 0.110 4.582 4.470 0.003 0.000 0.215 408 S C 0.785 175.363 174.600 -0.036 0.000 0.966 408 S CA -0.610 57.615 58.200 0.043 0.000 0.911 408 S CB -0.374 62.877 63.200 0.084 0.000 0.780 408 S HN 0.148 nan 8.310 nan 0.000 0.514 409 L N 2.935 124.092 121.223 -0.110 0.000 2.275 409 L HA 0.448 4.790 4.340 0.003 0.000 0.288 409 L C 0.109 176.905 176.870 -0.123 0.000 1.046 409 L CA -0.938 53.736 54.840 -0.275 0.000 0.805 409 L CB 1.182 42.868 42.059 -0.621 0.000 1.193 409 L HN 0.215 nan 8.230 nan 0.000 0.426 410 K N 1.380 121.786 120.400 0.011 0.000 2.355 410 K HA 0.134 4.456 4.320 0.003 0.000 0.270 410 K C -0.143 176.524 176.600 0.110 0.000 1.003 410 K CA -0.505 55.818 56.287 0.060 0.000 0.957 410 K CB 0.797 33.336 32.500 0.065 0.000 0.939 410 K HN 0.277 nan 8.250 nan 0.000 0.482 411 E N 3.084 123.305 120.200 0.035 0.000 2.328 411 E HA 0.056 4.408 4.350 0.003 0.000 0.265 411 E C -0.887 175.714 176.600 0.001 0.000 1.057 411 E CA 0.097 56.505 56.400 0.013 0.000 0.916 411 E CB 0.180 29.870 29.700 -0.017 0.000 0.993 411 E HN 0.549 nan 8.360 nan 0.000 0.446 412 L N 4.755 125.966 121.223 -0.020 0.000 2.319 412 L HA 0.495 4.837 4.340 0.003 0.000 0.280 412 L C 1.031 177.852 176.870 -0.080 0.000 1.099 412 L CA 0.296 55.079 54.840 -0.095 0.000 0.828 412 L CB 0.323 42.262 42.059 -0.200 0.000 1.150 412 L HN 0.854 nan 8.230 nan 0.000 0.442 413 G N 0.000 108.754 108.800 -0.077 0.000 5.446 413 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 413 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 413 G CA 0.000 45.061 45.100 -0.065 0.000 0.502 413 G HN 0.000 nan 8.290 nan 0.000 0.925