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 2c84_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 0.000 174.599 174.600 -0.001 0.000 1.055 25 S CA 0.000 58.201 58.200 0.002 0.000 1.107 25 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 26 K N 0.728 121.122 120.400 -0.010 0.000 2.118 26 K HA 0.611 4.926 4.320 -0.008 0.000 0.267 26 K C -0.613 175.942 176.600 -0.074 0.000 0.991 26 K CA -0.486 55.782 56.287 -0.032 0.000 0.916 26 K CB 1.363 33.841 32.500 -0.036 0.000 1.041 26 K HN 0.685 nan 8.250 nan 0.000 0.455 27 T N 3.431 117.945 114.554 -0.067 0.000 2.767 27 T HA 0.406 4.752 4.350 -0.008 0.000 0.288 27 T C 0.021 174.588 174.700 -0.222 0.000 0.963 27 T CA -0.454 61.608 62.100 -0.063 0.000 1.019 27 T CB 0.282 69.201 68.868 0.085 0.000 0.923 27 T HN 0.322 nan 8.240 nan 0.000 0.468 28 I N 2.783 123.183 120.570 -0.283 0.000 2.404 28 I HA 0.313 4.478 4.170 -0.008 0.000 0.293 28 I C 0.334 176.283 176.117 -0.280 0.000 0.992 28 I CA -0.752 60.289 61.300 -0.431 0.000 1.149 28 I CB 1.880 39.580 38.000 -0.500 0.000 1.315 28 I HN 0.456 nan 8.210 nan 0.000 0.446 29 T N 7.117 121.521 114.554 -0.249 0.000 2.767 29 T HA 0.569 4.914 4.350 -0.008 0.000 0.288 29 T C -0.334 174.041 174.700 -0.541 0.000 0.963 29 T CA -0.382 61.530 62.100 -0.314 0.000 1.019 29 T CB 0.787 69.493 68.868 -0.270 0.000 0.923 29 T HN 0.151 nan 8.240 nan 0.000 0.468 30 L N 3.851 124.773 121.223 -0.501 0.000 2.322 30 L HA 0.475 4.811 4.340 -0.008 0.000 0.281 30 L C -1.007 175.567 176.870 -0.494 0.000 1.014 30 L CA -0.623 53.939 54.840 -0.463 0.000 0.815 30 L CB 0.945 42.834 42.059 -0.284 0.000 1.247 30 L HN 0.603 nan 8.230 nan 0.000 0.421 31 Y N 4.488 124.572 120.300 -0.359 0.000 2.388 31 Y HA 0.606 5.154 4.550 -0.003 0.000 0.328 31 Y C -0.511 175.306 175.900 -0.138 0.000 0.963 31 Y CA -0.582 57.347 58.100 -0.286 0.000 1.240 31 Y CB 0.972 39.120 38.460 -0.520 0.000 1.118 31 Y HN 0.315 nan 8.280 nan 0.000 0.484 32 L N 3.958 125.234 121.223 0.087 0.000 2.349 32 L HA 0.627 4.963 4.340 -0.008 0.000 0.278 32 L C -1.082 175.854 176.870 0.109 0.000 0.996 32 L CA -0.589 54.295 54.840 0.074 0.000 0.825 32 L CB 1.935 44.012 42.059 0.031 0.000 1.243 32 L HN 0.486 nan 8.230 nan 0.000 0.412 33 D N 4.114 124.580 120.400 0.111 0.000 2.804 33 D HA 0.234 4.870 4.640 -0.008 0.000 0.209 33 D C -2.345 174.024 176.300 0.115 0.000 1.314 33 D CA -0.951 53.126 54.000 0.128 0.000 0.894 33 D CB 2.729 43.608 40.800 0.131 0.000 1.615 33 D HN 0.105 nan 8.370 nan 0.000 0.571 34 P HA 0.209 nan 4.420 nan 0.000 0.245 34 P C 0.184 177.522 177.300 0.063 0.000 1.206 34 P CA 0.209 63.326 63.100 0.028 0.000 0.781 34 P CB 0.727 32.372 31.700 -0.091 0.000 0.994 35 A N 0.866 123.769 122.820 0.138 0.000 3.804 35 A HA 0.559 4.874 4.320 -0.008 0.000 0.174 35 A C 1.570 179.287 177.584 0.221 0.000 1.510 35 A CA 0.776 52.913 52.037 0.168 0.000 1.542 35 A CB -0.234 18.900 19.000 0.223 0.000 1.611 35 A HN 0.105 nan 8.150 nan 0.000 0.626 36 S N -2.822 113.030 115.700 0.253 0.000 2.918 36 S HA 0.136 4.601 4.470 -0.008 0.000 0.264 36 S C 1.438 176.209 174.600 0.285 0.000 1.078 36 S CA 0.575 58.992 58.200 0.362 0.000 0.918 36 S CB -0.449 62.933 63.200 0.303 0.000 0.882 36 S HN 0.256 nan 8.310 nan 0.000 0.466 37 L N 3.126 124.492 121.223 0.238 0.000 1.970 37 L HA 0.182 4.518 4.340 -0.008 0.000 0.212 37 L C -0.979 175.965 176.870 0.122 0.000 1.071 37 L CA 1.895 56.876 54.840 0.234 0.000 0.751 37 L CB -1.644 40.581 42.059 0.277 0.000 0.889 37 L HN 0.237 nan 8.230 nan 0.000 0.432 38 P HA -0.172 nan 4.420 nan 0.000 0.215 38 P C 1.591 178.748 177.300 -0.237 0.000 1.157 38 P CA 1.951 65.023 63.100 -0.047 0.000 0.868 38 P CB -0.124 31.653 31.700 0.128 0.000 0.788 39 A N -0.465 122.296 122.820 -0.098 0.000 1.917 39 A HA -0.227 4.088 4.320 -0.008 0.000 0.219 39 A C 2.240 179.572 177.584 -0.421 0.000 1.182 39 A CA 1.747 53.646 52.037 -0.230 0.000 0.633 39 A CB -1.795 17.152 19.000 -0.088 0.000 0.819 39 A HN 0.125 nan 8.150 nan 0.000 0.448 40 L N -0.410 120.625 121.223 -0.313 0.000 2.042 40 L HA -0.238 4.098 4.340 -0.008 0.000 0.210 40 L C 2.478 179.278 176.870 -0.117 0.000 1.076 40 L CA 1.507 56.236 54.840 -0.185 0.000 0.749 40 L CB -0.639 41.470 42.059 0.083 0.000 0.893 40 L HN 0.478 nan 8.230 nan 0.000 0.432 41 N N -0.407 118.129 118.700 -0.273 0.000 2.135 41 N HA -0.168 4.567 4.740 -0.008 0.000 0.186 41 N C 1.870 177.124 175.510 -0.426 0.000 1.027 41 N CA 1.175 53.988 53.050 -0.394 0.000 0.849 41 N CB -0.121 37.970 38.487 -0.659 0.000 1.002 41 N HN 0.483 nan 8.380 nan 0.000 0.425 42 Q N 0.710 120.171 119.800 -0.565 0.000 2.084 42 Q HA -0.011 4.324 4.340 -0.008 0.000 0.202 42 Q C 1.010 176.701 176.000 -0.516 0.000 0.978 42 Q CA 0.621 56.112 55.803 -0.519 0.000 0.844 42 Q CB -0.029 28.443 28.738 -0.443 0.000 0.898 42 Q HN 0.321 nan 8.270 nan 0.000 0.426 46 F N 2.081 121.938 119.950 -0.156 0.000 2.065 46 F HA -0.113 4.407 4.527 -0.011 0.000 0.298 46 F C 2.045 177.868 175.800 0.039 0.000 1.112 46 F CA 2.461 60.431 58.000 -0.050 0.000 1.212 46 F CB -0.956 37.991 39.000 -0.088 0.000 0.975 46 F HN 0.037 nan 8.300 nan 0.000 0.476 47 T N 0.420 114.951 114.554 -0.039 0.000 2.720 47 T HA -0.257 4.088 4.350 -0.008 0.000 0.268 47 T C 1.891 176.475 174.700 -0.194 0.000 1.037 47 T CA 1.852 63.875 62.100 -0.129 0.000 1.144 47 T CB -0.351 68.627 68.868 0.184 0.000 0.864 47 T HN 0.424 nan 8.240 nan 0.000 0.444 48 Q N 0.587 120.328 119.800 -0.099 0.000 2.226 48 Q HA -0.013 4.322 4.340 -0.008 0.000 0.204 48 Q C 1.680 177.621 176.000 -0.099 0.000 0.975 48 Q CA 0.818 56.563 55.803 -0.097 0.000 0.866 48 Q CB -0.008 28.694 28.738 -0.060 0.000 0.915 48 Q HN 0.450 nan 8.270 nan 0.000 0.440 49 N N 0.505 119.158 118.700 -0.078 0.000 2.236 49 N HA -0.022 4.714 4.740 -0.008 0.000 0.196 49 N C 0.656 176.126 175.510 -0.066 0.000 1.114 49 N CA 0.149 53.171 53.050 -0.046 0.000 0.859 49 N CB 0.040 38.537 38.487 0.016 0.000 0.982 49 N HN 0.459 nan 8.380 nan 0.000 0.493 50 N N 0.927 119.486 118.700 -0.235 0.000 2.635 50 N HA -0.148 4.587 4.740 -0.008 0.000 0.191 50 N C 1.437 176.907 175.510 -0.067 0.000 1.155 50 N CA 0.401 53.276 53.050 -0.292 0.000 0.927 50 N CB 0.146 38.130 38.487 -0.838 0.000 0.976 50 N HN 0.061 nan 8.380 nan 0.000 0.448 51 E N 1.853 122.005 120.200 -0.079 0.000 2.106 51 E HA -0.209 4.137 4.350 -0.008 0.000 0.192 51 E C -0.187 176.428 176.600 0.026 0.000 0.984 51 E CA 0.790 57.160 56.400 -0.050 0.000 0.806 51 E CB -0.406 29.257 29.700 -0.062 0.000 0.750 51 E HN 0.389 nan 8.360 nan 0.000 0.458 52 D N 0.980 121.431 120.400 0.084 0.000 2.359 52 D HA 0.014 4.649 4.640 -0.008 0.000 0.250 52 D C 0.055 176.521 176.300 0.276 0.000 1.264 52 D CA -0.026 54.058 54.000 0.139 0.000 0.911 52 D CB 0.766 41.645 40.800 0.131 0.000 1.056 52 D HN -0.150 nan 8.370 nan 0.000 0.499 53 K N 1.119 121.627 120.400 0.181 0.000 2.487 53 K HA 0.031 4.347 4.320 -0.008 0.000 0.192 53 K C 1.447 178.206 176.600 0.264 0.000 1.027 53 K CA 0.579 56.976 56.287 0.183 0.000 1.054 53 K CB 0.448 32.881 32.500 -0.112 0.000 0.824 53 K HN 0.456 nan 8.250 nan 0.000 0.510 54 T N -3.471 111.220 114.554 0.229 0.000 3.043 54 T HA 0.064 4.410 4.350 -0.008 0.000 0.272 54 T C 0.171 174.986 174.700 0.192 0.000 0.990 54 T CA -0.543 61.671 62.100 0.189 0.000 0.897 54 T CB -0.253 68.687 68.868 0.120 0.000 1.111 54 T HN 0.138 nan 8.240 nan 0.000 0.529 55 H N 3.133 122.290 119.070 0.145 0.000 2.848 55 H HA 0.253 4.800 4.556 -0.015 0.000 0.317 55 H C -2.771 172.593 175.328 0.060 0.000 1.046 55 H CA -1.498 54.600 56.048 0.084 0.000 1.470 55 H CB 0.976 30.782 29.762 0.075 0.000 1.483 55 H HN 0.082 nan 8.280 nan 0.000 0.548 56 P HA 0.073 nan 4.420 nan 0.000 0.263 56 P C -0.674 176.402 177.300 -0.374 0.000 1.195 56 P CA 0.544 63.436 63.100 -0.346 0.000 0.762 56 P CB 0.339 31.682 31.700 -0.595 0.000 0.799 57 R N 3.257 123.664 120.500 -0.154 0.000 2.628 57 R HA 0.638 4.973 4.340 -0.008 0.000 0.288 57 R C -0.659 175.489 176.300 -0.254 0.000 0.980 57 R CA -0.769 55.179 56.100 -0.254 0.000 0.891 57 R CB 1.947 32.123 30.300 -0.206 0.000 1.188 57 R HN 0.418 nan 8.270 nan 0.000 0.450 58 I N 3.294 123.610 120.570 -0.424 0.000 2.439 58 I HA 0.309 4.474 4.170 -0.008 0.000 0.283 58 I C -0.971 174.898 176.117 -0.413 0.000 1.023 58 I CA -0.507 60.610 61.300 -0.306 0.000 1.100 58 I CB 1.114 38.980 38.000 -0.223 0.000 1.238 58 I HN 0.365 nan 8.210 nan 0.000 0.445 59 F N 3.728 123.477 119.950 -0.335 0.000 2.411 59 F HA 0.551 5.076 4.527 -0.003 0.000 0.350 59 F C 1.097 176.880 175.800 -0.028 0.000 1.114 59 F CA -0.461 57.428 58.000 -0.185 0.000 1.135 59 F CB 1.692 40.518 39.000 -0.291 0.000 1.120 59 F HN 0.467 nan 8.300 nan 0.000 0.495 60 G N 5.434 114.339 108.800 0.175 0.000 4.876 60 G HA2 0.471 4.426 3.960 -0.008 0.000 0.304 60 G HA3 0.471 4.426 3.960 -0.008 0.000 0.304 60 G C -0.940 174.055 174.900 0.158 0.000 1.396 60 G CA -0.313 44.872 45.100 0.142 0.000 0.978 60 G HN 0.516 nan 8.290 nan 0.000 0.565 61 L N 1.332 122.688 121.223 0.221 0.000 2.301 61 L HA 0.234 4.570 4.340 -0.008 0.000 0.278 61 L C 1.348 178.327 176.870 0.182 0.000 1.022 61 L CA -0.575 54.398 54.840 0.221 0.000 0.854 61 L CB 1.609 43.837 42.059 0.282 0.000 1.226 61 L HN 0.221 nan 8.230 nan 0.000 0.429 62 S N 1.368 117.141 115.700 0.121 0.000 2.399 62 S HA -0.055 4.410 4.470 -0.008 0.000 0.231 62 S C 1.752 176.353 174.600 0.002 0.000 1.022 62 S CA 1.109 59.339 58.200 0.050 0.000 0.983 62 S CB -0.057 63.149 63.200 0.010 0.000 0.803 62 S HN 0.558 nan 8.310 nan 0.000 0.480 63 R N -0.338 120.168 120.500 0.009 0.000 2.312 63 R HA 0.235 4.571 4.340 -0.008 0.000 0.205 63 R C -0.819 175.157 176.300 -0.541 0.000 0.904 63 R CA 0.249 56.198 56.100 -0.252 0.000 1.052 63 R CB 0.184 30.294 30.300 -0.317 0.000 1.014 63 R HN 0.345 nan 8.270 nan 0.000 0.503 64 F N 1.131 121.065 119.950 -0.026 0.000 2.445 64 F HA 0.340 4.863 4.527 -0.006 0.000 0.348 64 F C 0.295 176.053 175.800 -0.071 0.000 1.125 64 F CA -0.979 56.987 58.000 -0.057 0.000 0.983 64 F CB 1.454 40.413 39.000 -0.068 0.000 1.198 64 F HN -0.400 nan 8.300 nan 0.000 0.436 65 K N 5.365 125.774 120.400 0.015 0.000 2.284 65 K HA 0.394 4.709 4.320 -0.008 0.000 0.287 65 K C -0.212 176.334 176.600 -0.089 0.000 1.081 65 K CA -0.309 55.937 56.287 -0.068 0.000 0.910 65 K CB 0.466 32.898 32.500 -0.114 0.000 1.088 65 K HN 0.688 nan 8.250 nan 0.000 0.478 66 I N 8.149 128.638 120.570 -0.135 0.000 2.581 66 I HA 0.011 4.177 4.170 -0.008 0.000 0.285 66 I C -1.657 174.359 176.117 -0.168 0.000 1.129 66 I CA -1.639 59.562 61.300 -0.165 0.000 1.397 66 I CB 0.243 38.128 38.000 -0.191 0.000 1.399 66 I HN 0.456 nan 8.210 nan 0.000 0.537 67 P HA -0.003 nan 4.420 nan 0.000 0.267 67 P C -0.139 177.110 177.300 -0.085 0.000 1.201 67 P CA -0.025 63.008 63.100 -0.112 0.000 0.775 67 P CB 0.793 32.432 31.700 -0.101 0.000 0.854 68 D N 0.833 121.186 120.400 -0.077 0.000 2.144 68 D HA -0.163 4.473 4.640 -0.008 0.000 0.199 68 D C 1.710 178.011 176.300 0.002 0.000 0.984 68 D CA 1.240 55.212 54.000 -0.046 0.000 0.834 68 D CB -0.549 40.219 40.800 -0.052 0.000 0.955 68 D HN 0.511 nan 8.370 nan 0.000 0.465 69 N N 0.925 119.624 118.700 -0.001 0.000 2.205 69 N HA -0.176 4.559 4.740 -0.008 0.000 0.186 69 N C 1.881 177.436 175.510 0.075 0.000 1.015 69 N CA 0.826 53.892 53.050 0.026 0.000 0.862 69 N CB -0.337 38.158 38.487 0.012 0.000 0.986 69 N HN 0.296 nan 8.380 nan 0.000 0.429 70 I N 0.867 121.488 120.570 0.085 0.000 2.400 70 I HA -0.054 4.111 4.170 -0.008 0.000 0.248 70 I C 2.343 178.669 176.117 0.348 0.000 1.109 70 I CA 0.322 61.751 61.300 0.216 0.000 1.425 70 I CB -0.074 37.971 38.000 0.074 0.000 1.094 70 I HN -0.040 nan 8.210 nan 0.000 0.425 71 I N 1.124 121.828 120.570 0.222 0.000 2.118 71 I HA -0.358 3.808 4.170 -0.008 0.000 0.241 71 I C 2.654 178.927 176.117 0.259 0.000 1.070 71 I CA 2.258 63.714 61.300 0.260 0.000 1.327 71 I CB -0.753 37.328 38.000 0.135 0.000 1.034 71 I HN 0.381 nan 8.210 nan 0.000 0.405 72 T N -1.625 113.021 114.554 0.154 0.000 3.025 72 T HA -0.190 4.156 4.350 -0.008 0.000 0.270 72 T C 1.524 176.272 174.700 0.081 0.000 1.126 72 T CA 0.999 63.159 62.100 0.101 0.000 1.105 72 T CB -0.340 68.561 68.868 0.056 0.000 0.884 72 T HN 0.496 nan 8.240 nan 0.000 0.522 73 Q N -0.560 119.298 119.800 0.096 0.000 2.398 73 Q HA 0.171 4.506 4.340 -0.008 0.000 0.204 73 Q C -0.408 175.421 176.000 -0.285 0.000 0.932 73 Q CA 0.375 56.119 55.803 -0.099 0.000 0.916 73 Q CB 0.149 28.779 28.738 -0.180 0.000 1.024 73 Q HN 0.638 nan 8.270 nan 0.000 0.504 74 Y N 0.477 120.862 120.300 0.141 0.000 2.457 74 Y HA 0.322 4.866 4.550 -0.009 0.000 0.333 74 Y C 0.255 176.214 175.900 0.099 0.000 1.119 74 Y CA -0.808 57.383 58.100 0.152 0.000 1.143 74 Y CB 1.329 39.934 38.460 0.242 0.000 1.230 74 Y HN -0.139 nan 8.280 nan 0.000 0.469 75 Q N 0.862 120.791 119.800 0.215 0.000 2.297 75 Q HA 0.316 4.651 4.340 -0.008 0.000 0.269 75 Q C -0.554 175.520 176.000 0.123 0.000 1.051 75 Q CA -0.949 54.932 55.803 0.129 0.000 0.869 75 Q CB 1.275 30.070 28.738 0.095 0.000 1.346 75 Q HN 0.700 nan 8.270 nan 0.000 0.457 76 N N 0.687 119.417 118.700 0.050 0.000 2.727 76 N HA -0.222 4.514 4.740 -0.008 0.000 0.249 76 N C -1.130 174.307 175.510 -0.121 0.000 1.048 76 N CA 0.892 53.980 53.050 0.063 0.000 0.714 76 N CB -1.141 37.488 38.487 0.236 0.000 0.959 76 N HN 0.556 nan 8.380 nan 0.000 0.544 77 I N 1.059 121.454 120.570 -0.292 0.000 2.378 77 I HA 0.234 4.399 4.170 -0.008 0.000 0.291 77 I C -0.183 175.618 176.117 -0.527 0.000 0.992 77 I CA -0.561 60.591 61.300 -0.248 0.000 1.154 77 I CB 0.688 38.691 38.000 0.006 0.000 1.315 77 I HN 0.070 nan 8.210 nan 0.000 0.448 78 H N 6.531 125.476 119.070 -0.208 0.000 2.797 78 H HA 0.488 5.039 4.556 -0.009 0.000 0.372 78 H C -1.549 173.470 175.328 -0.515 0.000 1.168 78 H CA -0.519 55.431 56.048 -0.164 0.000 1.163 78 H CB 2.066 31.802 29.762 -0.043 0.000 1.778 78 H HN 0.376 nan 8.280 nan 0.000 0.551 79 F N 0.328 120.402 119.950 0.207 0.000 2.556 79 F HA 0.401 4.926 4.527 -0.004 0.000 0.314 79 F C -0.143 175.712 175.800 0.092 0.000 1.106 79 F CA -0.876 57.210 58.000 0.144 0.000 0.911 79 F CB 2.250 41.300 39.000 0.084 0.000 1.190 79 F HN 0.147 nan 8.300 nan 0.000 0.448 80 V N 2.947 122.987 119.914 0.209 0.000 2.709 80 V HA 0.407 4.523 4.120 -0.008 0.000 0.308 80 V C -0.624 175.527 176.094 0.096 0.000 1.062 80 V CA -0.500 61.862 62.300 0.103 0.000 0.901 80 V CB 1.889 33.725 31.823 0.021 0.000 1.003 80 V HN 0.863 nan 8.190 nan 0.000 0.425 81 E N 4.899 125.131 120.200 0.054 0.000 2.383 81 E HA 0.379 4.725 4.350 -0.008 0.000 0.264 81 E C -1.322 175.284 176.600 0.009 0.000 1.050 81 E CA -0.413 56.006 56.400 0.031 0.000 0.896 81 E CB 1.018 30.724 29.700 0.011 0.000 0.982 81 E HN 0.653 nan 8.360 nan 0.000 0.424 82 L N 3.493 124.719 121.223 0.005 0.000 2.334 82 L HA 0.538 4.873 4.340 -0.008 0.000 0.276 82 L C -0.049 176.805 176.870 -0.026 0.000 1.014 82 L CA -0.694 54.139 54.840 -0.011 0.000 0.815 82 L CB 1.562 43.616 42.059 -0.009 0.000 1.268 82 L HN 0.472 nan 8.230 nan 0.000 0.428 83 K N 2.267 122.648 120.400 -0.030 0.000 2.588 83 K HA 0.180 4.495 4.320 -0.008 0.000 0.250 83 K C -1.330 175.252 176.600 -0.030 0.000 0.972 83 K CA -0.489 55.779 56.287 -0.033 0.000 0.821 83 K CB 1.279 33.763 32.500 -0.026 0.000 1.249 83 K HN 0.662 nan 8.250 nan 0.000 0.442 84 D N 3.019 123.395 120.400 -0.040 0.000 2.800 84 D HA -0.192 4.443 4.640 -0.008 0.000 0.232 84 D C -0.838 175.441 176.300 -0.036 0.000 1.137 84 D CA 1.515 55.496 54.000 -0.031 0.000 0.718 84 D CB -1.200 39.598 40.800 -0.004 0.000 1.084 84 D HN 0.998 nan 8.370 nan 0.000 0.432 85 N N -1.120 117.530 118.700 -0.083 0.000 2.754 85 N HA -0.293 4.443 4.740 -0.008 0.000 0.248 85 N C -0.051 175.452 175.510 -0.012 0.000 1.093 85 N CA 1.459 54.442 53.050 -0.111 0.000 0.699 85 N CB -0.586 37.788 38.487 -0.189 0.000 1.016 85 N HN 0.744 nan 8.380 nan 0.000 0.552 86 R N -2.676 117.822 120.500 -0.003 0.000 2.643 86 R HA 0.616 4.952 4.340 -0.008 0.000 0.269 86 R C -3.516 172.782 176.300 -0.003 0.000 1.037 86 R CA -1.943 54.171 56.100 0.023 0.000 0.894 86 R CB 1.466 31.798 30.300 0.053 0.000 1.238 86 R HN -0.261 nan 8.270 nan 0.000 0.459 87 P HA 0.043 nan 4.420 nan 0.000 0.272 87 P C -0.161 177.087 177.300 -0.086 0.000 1.223 87 P CA -0.107 62.968 63.100 -0.042 0.000 0.784 87 P CB 0.727 32.395 31.700 -0.054 0.000 0.923 88 T N -2.021 112.472 114.554 -0.102 0.000 2.754 88 T HA 0.151 4.496 4.350 -0.008 0.000 0.286 88 T C 1.025 175.547 174.700 -0.297 0.000 0.997 88 T CA -0.439 61.574 62.100 -0.144 0.000 0.982 88 T CB 0.303 69.117 68.868 -0.090 0.000 1.027 88 T HN 0.356 nan 8.240 nan 0.000 0.529 89 E N 0.142 120.118 120.200 -0.373 0.000 2.515 89 E HA 0.007 4.353 4.350 -0.008 0.000 0.201 89 E C 2.208 178.536 176.600 -0.452 0.000 1.071 89 E CA 0.403 56.365 56.400 -0.729 0.000 0.880 89 E CB -0.361 29.094 29.700 -0.408 0.000 0.828 89 E HN 0.771 nan 8.360 nan 0.000 0.540 90 A N 1.040 123.725 122.820 -0.224 0.000 2.084 90 A HA -0.194 4.122 4.320 -0.008 0.000 0.221 90 A C 2.082 179.603 177.584 -0.104 0.000 1.161 90 A CA 0.885 52.862 52.037 -0.101 0.000 0.653 90 A CB -0.368 18.603 19.000 -0.047 0.000 0.802 90 A HN 0.290 nan 8.150 nan 0.000 0.457 91 L N -1.277 119.820 121.223 -0.210 0.000 2.083 91 L HA -0.081 4.254 4.340 -0.008 0.000 0.209 91 L C 2.042 178.896 176.870 -0.026 0.000 1.083 91 L CA 1.872 56.620 54.840 -0.153 0.000 0.752 91 L CB -0.709 41.240 42.059 -0.183 0.000 0.899 91 L HN 0.328 nan 8.230 nan 0.000 0.433 92 F N -0.028 119.894 119.950 -0.046 0.000 2.126 92 F HA -0.175 4.347 4.527 -0.009 0.000 0.299 92 F C 2.529 178.343 175.800 0.024 0.000 1.096 92 F CA 1.511 59.532 58.000 0.035 0.000 1.255 92 F CB -2.079 37.076 39.000 0.258 0.000 0.997 92 F HN 0.104 nan 8.300 nan 0.000 0.479 93 T N 0.944 115.616 114.554 0.197 0.000 2.746 93 T HA -0.138 4.208 4.350 -0.008 0.000 0.267 93 T C 2.256 176.969 174.700 0.022 0.000 1.039 93 T CA 1.400 63.566 62.100 0.109 0.000 1.142 93 T CB -0.540 68.375 68.868 0.078 0.000 0.866 93 T HN 0.154 nan 8.240 nan 0.000 0.444 94 I N 0.602 121.146 120.570 -0.043 0.000 2.099 94 I HA -0.164 4.001 4.170 -0.008 0.000 0.239 94 I C 2.226 178.267 176.117 -0.126 0.000 1.066 94 I CA 1.005 62.207 61.300 -0.163 0.000 1.324 94 I CB -0.399 37.446 38.000 -0.258 0.000 1.037 94 I HN 0.140 nan 8.210 nan 0.000 0.401 95 L N 0.393 121.515 121.223 -0.168 0.000 2.079 95 L HA -0.251 4.085 4.340 -0.008 0.000 0.210 95 L C 2.023 178.887 176.870 -0.010 0.000 1.081 95 L CA 1.815 56.529 54.840 -0.209 0.000 0.752 95 L CB -1.158 40.440 42.059 -0.768 0.000 0.896 95 L HN 0.255 nan 8.230 nan 0.000 0.433 96 D N -0.748 119.679 120.400 0.045 0.000 2.265 96 D HA -0.195 4.441 4.640 -0.008 0.000 0.208 96 D C 2.044 178.338 176.300 -0.010 0.000 0.977 96 D CA 0.707 54.755 54.000 0.081 0.000 0.871 96 D CB -0.013 40.853 40.800 0.111 0.000 0.925 96 D HN 0.508 nan 8.370 nan 0.000 0.485 97 Q N -0.740 119.011 119.800 -0.083 0.000 2.500 97 Q HA -0.100 4.236 4.340 -0.008 0.000 0.213 97 Q C -0.096 175.603 176.000 -0.502 0.000 0.974 97 Q CA 0.565 56.199 55.803 -0.281 0.000 0.918 97 Q CB 0.060 28.563 28.738 -0.391 0.000 0.980 97 Q HN 0.417 nan 8.270 nan 0.000 0.505 98 Y N 0.593 120.849 120.300 -0.074 0.000 2.842 98 Y HA 0.209 4.757 4.550 -0.004 0.000 0.334 98 Y C -1.620 174.247 175.900 -0.056 0.000 1.019 98 Y CA -2.323 55.737 58.100 -0.067 0.000 1.258 98 Y CB 1.013 39.414 38.460 -0.098 0.000 1.106 98 Y HN 0.033 nan 8.280 nan 0.000 0.545 99 P HA 0.012 nan 4.420 nan 0.000 0.237 99 P C 0.864 178.176 177.300 0.021 0.000 1.178 99 P CA 0.519 63.623 63.100 0.008 0.000 0.766 99 P CB 0.648 32.339 31.700 -0.014 0.000 0.876 100 G N 0.404 109.230 108.800 0.043 0.000 2.557 100 G HA2 0.152 4.108 3.960 -0.008 0.000 0.292 100 G HA3 0.152 4.108 3.960 -0.008 0.000 0.292 100 G C -0.488 174.429 174.900 0.028 0.000 1.237 100 G CA -0.739 44.381 45.100 0.033 0.000 0.978 100 G HN 0.099 nan 8.290 nan 0.000 0.498 101 N N -0.116 118.595 118.700 0.018 0.000 2.468 101 N HA 0.296 5.032 4.740 -0.008 0.000 0.265 101 N C 0.032 175.543 175.510 0.001 0.000 1.199 101 N CA 0.130 53.186 53.050 0.010 0.000 0.928 101 N CB 0.657 39.148 38.487 0.007 0.000 1.059 101 N HN 0.497 nan 8.380 nan 0.000 0.467 102 I N -1.568 118.997 120.570 -0.008 0.000 2.509 102 I HA 0.512 4.678 4.170 -0.008 0.000 0.293 102 I C -0.741 175.343 176.117 -0.055 0.000 1.020 102 I CA -0.857 60.415 61.300 -0.046 0.000 1.088 102 I CB 2.075 40.031 38.000 -0.073 0.000 1.267 102 I HN 0.322 nan 8.210 nan 0.000 0.430 103 E N 6.191 126.345 120.200 -0.077 0.000 2.158 103 E HA 0.514 4.860 4.350 -0.008 0.000 0.271 103 E C -1.240 175.284 176.600 -0.125 0.000 0.911 103 E CA -0.823 55.529 56.400 -0.081 0.000 0.767 103 E CB 2.661 32.326 29.700 -0.058 0.000 1.120 103 E HN 0.567 nan 8.360 nan 0.000 0.405 104 L N 3.477 124.610 121.223 -0.149 0.000 2.257 104 L HA 0.307 4.642 4.340 -0.008 0.000 0.290 104 L C 0.035 176.774 176.870 -0.219 0.000 1.044 104 L CA -0.678 54.043 54.840 -0.198 0.000 0.810 104 L CB 0.342 42.274 42.059 -0.211 0.000 1.193 104 L HN 0.360 nan 8.230 nan 0.000 0.425 105 N N 5.118 123.698 118.700 -0.201 0.000 2.500 105 N HA 0.406 5.141 4.740 -0.008 0.000 0.236 105 N C -0.958 174.409 175.510 -0.240 0.000 1.022 105 N CA -0.175 52.754 53.050 -0.201 0.000 0.935 105 N CB 0.427 38.846 38.487 -0.113 0.000 1.147 105 N HN 0.458 nan 8.380 nan 0.000 0.512 106 I N 3.255 123.630 120.570 -0.325 0.000 2.378 106 I HA 0.226 4.391 4.170 -0.008 0.000 0.291 106 I C -0.112 175.783 176.117 -0.370 0.000 0.992 106 I CA -0.790 60.329 61.300 -0.302 0.000 1.154 106 I CB 1.150 38.952 38.000 -0.330 0.000 1.315 106 I HN 0.357 nan 8.210 nan 0.000 0.448 107 H N 7.344 126.308 119.070 -0.177 0.000 2.504 107 H HA 0.591 5.141 4.556 -0.009 0.000 0.322 107 H C -0.675 174.693 175.328 0.066 0.000 1.055 107 H CA -0.520 55.556 56.048 0.047 0.000 1.231 107 H CB 1.834 31.731 29.762 0.224 0.000 1.417 107 H HN 0.369 nan 8.280 nan 0.000 0.472 108 L N 1.936 123.247 121.223 0.147 0.000 2.283 108 L HA 0.296 4.632 4.340 -0.008 0.000 0.259 108 L C 0.515 177.517 176.870 0.220 0.000 1.027 108 L CA -1.146 53.756 54.840 0.103 0.000 0.828 108 L CB 1.754 43.766 42.059 -0.078 0.000 1.380 108 L HN 0.517 nan 8.230 nan 0.000 0.425 109 N N 1.098 119.913 118.700 0.192 0.000 2.414 109 N HA 0.253 4.988 4.740 -0.008 0.000 0.256 109 N C 0.760 176.369 175.510 0.164 0.000 1.029 109 N CA -0.096 53.094 53.050 0.233 0.000 0.948 109 N CB 1.293 39.949 38.487 0.283 0.000 1.102 109 N HN 0.627 nan 8.380 nan 0.000 0.496 110 I N 2.818 123.479 120.570 0.153 0.000 2.151 110 I HA -0.337 3.828 4.170 -0.008 0.000 0.243 110 I C 2.188 178.313 176.117 0.013 0.000 1.080 110 I CA 1.552 62.912 61.300 0.100 0.000 1.339 110 I CB -0.325 37.766 38.000 0.150 0.000 1.039 110 I HN 0.624 nan 8.210 nan 0.000 0.409 111 A N 0.090 122.875 122.820 -0.058 0.000 1.933 111 A HA -0.222 4.094 4.320 -0.008 0.000 0.218 111 A C 1.695 179.091 177.584 -0.315 0.000 1.175 111 A CA 1.722 53.615 52.037 -0.240 0.000 0.628 111 A CB -0.940 17.835 19.000 -0.375 0.000 0.814 111 A HN 0.590 nan 8.150 nan 0.000 0.444 112 H N -0.731 118.396 119.070 0.095 0.000 2.505 112 H HA 0.169 4.720 4.556 -0.008 0.000 0.286 112 H C 2.027 177.427 175.328 0.120 0.000 1.072 112 H CA 0.357 56.464 56.048 0.098 0.000 1.141 112 H CB 0.357 30.173 29.762 0.090 0.000 1.550 112 H HN 0.614 nan 8.280 nan 0.000 0.547 113 S N -0.163 115.658 115.700 0.202 0.000 2.374 113 S HA -0.217 4.248 4.470 -0.008 0.000 0.227 113 S C 2.137 176.943 174.600 0.343 0.000 1.037 113 S CA 1.475 59.794 58.200 0.198 0.000 1.024 113 S CB -0.831 62.481 63.200 0.187 0.000 0.861 113 S HN 0.227 nan 8.310 nan 0.000 0.456 114 V N 1.889 122.061 119.914 0.429 0.000 2.295 114 V HA -0.165 3.951 4.120 -0.008 0.000 0.246 114 V C 3.107 179.439 176.094 0.398 0.000 1.049 114 V CA 2.063 64.662 62.300 0.498 0.000 1.024 114 V CB -0.784 31.168 31.823 0.215 0.000 0.648 114 V HN 0.484 nan 8.190 nan 0.000 0.447 115 Q N -0.619 119.339 119.800 0.263 0.000 2.123 115 Q HA -0.017 4.318 4.340 -0.008 0.000 0.199 115 Q C 2.252 178.368 176.000 0.194 0.000 0.966 115 Q CA 1.336 57.265 55.803 0.211 0.000 0.845 115 Q CB -0.393 28.442 28.738 0.162 0.000 0.907 115 Q HN 0.553 nan 8.270 nan 0.000 0.439 116 L N 0.078 121.408 121.223 0.178 0.000 2.131 116 L HA -0.092 4.243 4.340 -0.008 0.000 0.210 116 L C 2.239 179.165 176.870 0.093 0.000 1.092 116 L CA 0.827 55.734 54.840 0.113 0.000 0.759 116 L CB -0.195 41.920 42.059 0.093 0.000 0.903 116 L HN 0.152 nan 8.230 nan 0.000 0.435 117 I N -0.834 119.812 120.570 0.127 0.000 3.793 117 I HA -0.115 4.050 4.170 -0.008 0.000 0.315 117 I C 2.493 178.730 176.117 0.201 0.000 1.275 117 I CA 0.169 61.525 61.300 0.092 0.000 1.214 117 I CB -0.070 37.929 38.000 -0.001 0.000 1.018 117 I HN 0.211 nan 8.210 nan 0.000 0.439 118 R N 1.994 122.675 120.500 0.301 0.000 2.097 118 R HA -0.150 4.185 4.340 -0.008 0.000 0.236 118 R C -0.599 175.866 176.300 0.275 0.000 1.135 118 R CA 2.280 58.597 56.100 0.361 0.000 0.934 118 R CB -1.199 29.307 30.300 0.343 0.000 0.846 118 R HN 0.283 nan 8.270 nan 0.000 0.431 119 P HA -0.115 nan 4.420 nan 0.000 0.223 119 P C 1.250 178.805 177.300 0.425 0.000 1.151 119 P CA 1.271 64.578 63.100 0.345 0.000 0.787 119 P CB -0.068 31.740 31.700 0.181 0.000 0.788 120 I N -0.595 120.123 120.570 0.247 0.000 2.252 120 I HA -0.187 3.979 4.170 -0.008 0.000 0.245 120 I C 2.637 178.867 176.117 0.188 0.000 1.102 120 I CA 1.058 62.469 61.300 0.184 0.000 1.385 120 I CB -0.584 37.436 38.000 0.033 0.000 1.064 120 I HN -0.151 nan 8.210 nan 0.000 0.414 121 L N 0.533 121.845 121.223 0.148 0.000 2.046 121 L HA -0.212 4.124 4.340 -0.008 0.000 0.208 121 L C 2.912 179.883 176.870 0.168 0.000 1.077 121 L CA 1.380 56.291 54.840 0.117 0.000 0.747 121 L CB -0.776 41.288 42.059 0.007 0.000 0.896 121 L HN 0.256 nan 8.230 nan 0.000 0.432 122 A N -0.487 122.458 122.820 0.209 0.000 1.865 122 A HA -0.316 4.000 4.320 -0.008 0.000 0.217 122 A C 2.187 179.845 177.584 0.123 0.000 1.191 122 A CA 1.863 54.022 52.037 0.203 0.000 0.623 122 A CB -1.050 18.119 19.000 0.281 0.000 0.826 122 A HN 0.453 nan 8.150 nan 0.000 0.444 123 Y N 0.243 120.514 120.300 -0.048 0.000 2.128 123 Y HA -0.255 4.289 4.550 -0.010 0.000 0.284 123 Y C 2.586 178.511 175.900 0.041 0.000 1.154 123 Y CA 2.379 60.366 58.100 -0.187 0.000 1.149 123 Y CB -0.317 38.059 38.460 -0.140 0.000 0.976 123 Y HN 0.337 nan 8.280 nan 0.000 0.505 124 R N -0.741 119.914 120.500 0.259 0.000 2.117 124 R HA -0.252 4.084 4.340 -0.008 0.000 0.243 124 R C 2.157 178.516 176.300 0.099 0.000 1.143 124 R CA 1.919 58.129 56.100 0.184 0.000 0.968 124 R CB -0.832 29.569 30.300 0.168 0.000 0.863 124 R HN 0.437 nan 8.270 nan 0.000 0.444 125 F N 1.352 121.270 119.950 -0.054 0.000 2.171 125 F HA -0.099 4.423 4.527 -0.009 0.000 0.300 125 F C 1.384 177.064 175.800 -0.199 0.000 1.090 125 F CA 1.589 59.531 58.000 -0.096 0.000 1.293 125 F CB 0.050 39.005 39.000 -0.075 0.000 1.013 125 F HN -0.070 nan 8.300 nan 0.000 0.486 126 K N -1.168 118.993 120.400 -0.399 0.000 2.487 126 K HA -0.002 4.313 4.320 -0.008 0.000 0.192 126 K C -0.279 175.697 176.600 -1.041 0.000 1.027 126 K CA 0.505 56.342 56.287 -0.750 0.000 1.054 126 K CB -0.072 31.954 32.500 -0.790 0.000 0.824 126 K HN 0.324 nan 8.250 nan 0.000 0.510 127 H N -0.022 118.831 119.070 -0.362 0.000 3.083 127 H HA 0.067 4.618 4.556 -0.008 0.000 0.217 127 H C 0.508 175.739 175.328 -0.162 0.000 1.397 127 H CA -0.380 55.507 56.048 -0.269 0.000 1.248 127 H CB 0.527 30.107 29.762 -0.303 0.000 2.199 127 H HN -0.035 nan 8.280 nan 0.000 0.521 128 L N 1.158 122.308 121.223 -0.121 0.000 2.042 128 L HA -0.179 4.156 4.340 -0.008 0.000 0.210 128 L C 2.241 179.099 176.870 -0.020 0.000 1.076 128 L CA 1.927 56.731 54.840 -0.061 0.000 0.749 128 L CB -0.813 41.184 42.059 -0.102 0.000 0.893 128 L HN 0.492 nan 8.230 nan 0.000 0.432 129 D N -0.620 119.762 120.400 -0.031 0.000 2.117 129 D HA -0.242 4.393 4.640 -0.008 0.000 0.198 129 D C 2.230 178.535 176.300 0.008 0.000 0.982 129 D CA 1.206 55.198 54.000 -0.013 0.000 0.828 129 D CB -0.347 40.439 40.800 -0.022 0.000 0.967 129 D HN 0.294 nan 8.370 nan 0.000 0.464 130 R N 0.564 121.079 120.500 0.025 0.000 2.105 130 R HA 0.083 4.419 4.340 -0.008 0.000 0.214 130 R C 0.480 176.801 176.300 0.034 0.000 1.091 130 R CA 0.493 56.610 56.100 0.028 0.000 1.007 130 R CB 0.328 30.644 30.300 0.027 0.000 0.912 130 R HN 0.199 nan 8.270 nan 0.000 0.450 131 V N 1.143 121.093 119.914 0.061 0.000 2.407 131 V HA 0.546 4.661 4.120 -0.008 0.000 0.278 131 V C -0.488 175.637 176.094 0.052 0.000 1.037 131 V CA -0.604 61.737 62.300 0.068 0.000 0.900 131 V CB 1.385 33.300 31.823 0.153 0.000 0.983 131 V HN 0.314 nan 8.190 nan 0.000 0.459 132 S N 5.583 121.295 115.700 0.019 0.000 2.627 132 S HA 0.781 5.246 4.470 -0.008 0.000 0.283 132 S C -0.813 173.761 174.600 -0.043 0.000 1.127 132 S CA -0.995 57.215 58.200 0.018 0.000 0.863 132 S CB 1.954 65.170 63.200 0.028 0.000 1.121 132 S HN 0.727 nan 8.310 nan 0.000 0.479 133 I N 2.467 122.997 120.570 -0.067 0.000 2.312 133 I HA 0.315 4.480 4.170 -0.008 0.000 0.291 133 I C 1.457 177.482 176.117 -0.153 0.000 1.031 133 I CA -0.045 61.109 61.300 -0.244 0.000 1.293 133 I CB 0.757 38.340 38.000 -0.695 0.000 1.403 133 I HN 0.993 nan 8.210 nan 0.000 0.484 134 Q N 6.134 125.836 119.800 -0.162 0.000 2.008 134 Q HA -0.041 4.295 4.340 -0.008 0.000 0.196 134 Q C 0.072 176.003 176.000 -0.115 0.000 0.973 134 Q CA 1.209 56.950 55.803 -0.103 0.000 0.826 134 Q CB 0.625 29.301 28.738 -0.104 0.000 0.894 134 Q HN 0.806 nan 8.270 nan 0.000 0.439 135 Q N -1.337 118.342 119.800 -0.203 0.000 2.756 135 Q HA 0.475 4.811 4.340 -0.008 0.000 0.295 135 Q C -1.759 174.039 176.000 -0.337 0.000 0.903 135 Q CA -0.739 54.936 55.803 -0.212 0.000 0.768 135 Q CB 0.769 29.408 28.738 -0.164 0.000 1.472 135 Q HN 0.158 nan 8.270 nan 0.000 0.416 136 L N 1.163 122.176 121.223 -0.349 0.000 2.386 136 L HA 0.616 4.951 4.340 -0.008 0.000 0.271 136 L C -1.268 175.306 176.870 -0.494 0.000 0.993 136 L CA -0.883 53.677 54.840 -0.467 0.000 0.819 136 L CB 2.197 43.937 42.059 -0.531 0.000 1.294 136 L HN 0.664 nan 8.230 nan 0.000 0.414 137 N N 2.952 121.311 118.700 -0.569 0.000 2.442 137 N HA 0.660 5.395 4.740 -0.008 0.000 0.274 137 N C -1.484 173.654 175.510 -0.621 0.000 1.002 137 N CA -0.368 52.340 53.050 -0.571 0.000 0.910 137 N CB 1.747 39.885 38.487 -0.581 0.000 1.244 137 N HN 0.322 nan 8.380 nan 0.000 0.492 138 L N 2.731 123.539 121.223 -0.692 0.000 2.346 138 L HA 0.579 4.915 4.340 -0.008 0.000 0.276 138 L C -1.082 175.529 176.870 -0.432 0.000 1.006 138 L CA -0.697 53.852 54.840 -0.485 0.000 0.817 138 L CB 0.784 42.575 42.059 -0.446 0.000 1.272 138 L HN 0.460 nan 8.230 nan 0.000 0.421 139 Y N -0.190 120.194 120.300 0.139 0.000 2.477 139 Y HA 0.406 4.951 4.550 -0.009 0.000 0.347 139 Y C -0.194 175.841 175.900 0.225 0.000 0.981 139 Y CA -1.255 56.960 58.100 0.192 0.000 1.033 139 Y CB 1.448 39.968 38.460 0.100 0.000 1.245 139 Y HN 0.467 nan 8.280 nan 0.000 0.455 140 D N 2.040 122.706 120.400 0.444 0.000 2.414 140 D HA -0.086 4.550 4.640 -0.008 0.000 0.242 140 D C 0.698 177.174 176.300 0.294 0.000 1.129 140 D CA 0.461 54.681 54.000 0.366 0.000 0.885 140 D CB 1.142 42.200 40.800 0.431 0.000 1.198 140 D HN 0.767 nan 8.370 nan 0.000 0.437 141 D N 1.401 121.934 120.400 0.221 0.000 2.117 141 D HA -0.075 4.561 4.640 -0.008 0.000 0.198 141 D C 0.883 177.293 176.300 0.183 0.000 0.982 141 D CA 1.107 55.228 54.000 0.203 0.000 0.828 141 D CB 0.625 41.520 40.800 0.159 0.000 0.967 141 D HN 0.625 nan 8.370 nan 0.000 0.464 142 G N -0.386 108.496 108.800 0.136 0.000 2.491 142 G HA2 0.078 4.033 3.960 -0.008 0.000 0.183 142 G HA3 0.078 4.033 3.960 -0.008 0.000 0.183 142 G C -0.441 174.403 174.900 -0.093 0.000 1.221 142 G CA 0.168 45.291 45.100 0.038 0.000 0.996 142 G HN 0.357 nan 8.290 nan 0.000 0.474 146 Y N 0.648 120.797 120.300 -0.251 0.000 2.200 146 Y HA -0.097 4.448 4.550 -0.008 0.000 0.290 146 Y C 2.245 177.975 175.900 -0.283 0.000 1.137 146 Y CA 1.377 59.197 58.100 -0.467 0.000 1.163 146 Y CB -0.395 37.776 38.460 -0.482 0.000 0.988 146 Y HN -0.066 nan 8.280 nan 0.000 0.518 147 V N 0.286 120.158 119.914 -0.069 0.000 2.343 147 V HA -0.276 3.840 4.120 -0.008 0.000 0.247 147 V C 1.738 177.814 176.094 -0.029 0.000 1.051 147 V CA 2.135 64.409 62.300 -0.044 0.000 1.036 147 V CB -0.511 31.244 31.823 -0.112 0.000 0.654 147 V HN 0.395 nan 8.190 nan 0.000 0.451 148 D N -0.050 120.318 120.400 -0.055 0.000 2.117 148 D HA -0.099 4.537 4.640 -0.008 0.000 0.198 148 D C 2.144 178.449 176.300 0.008 0.000 0.982 148 D CA 1.089 55.075 54.000 -0.022 0.000 0.828 148 D CB -0.200 40.586 40.800 -0.024 0.000 0.967 148 D HN 0.337 nan 8.370 nan 0.000 0.464 149 L N 0.618 121.831 121.223 -0.017 0.000 2.083 149 L HA -0.164 4.172 4.340 -0.008 0.000 0.209 149 L C 2.383 179.402 176.870 0.248 0.000 1.083 149 L CA 0.907 55.792 54.840 0.074 0.000 0.752 149 L CB -0.249 41.783 42.059 -0.045 0.000 0.899 149 L HN -0.074 nan 8.230 nan 0.000 0.433 150 E N 0.876 121.215 120.200 0.232 0.000 2.171 150 E HA -0.237 4.108 4.350 -0.008 0.000 0.197 150 E C 1.890 178.494 176.600 0.007 0.000 0.997 150 E CA 1.447 57.988 56.400 0.234 0.000 0.810 150 E CB -0.014 29.801 29.700 0.190 0.000 0.738 150 E HN 0.322 nan 8.360 nan 0.000 0.467 151 K N 0.032 120.435 120.400 0.005 0.000 2.432 151 K HA -0.023 4.292 4.320 -0.008 0.000 0.196 151 K C 0.747 177.302 176.600 -0.074 0.000 1.038 151 K CA 0.715 56.977 56.287 -0.042 0.000 0.986 151 K CB 0.237 32.729 32.500 -0.014 0.000 0.782 151 K HN 0.087 nan 8.250 nan 0.000 0.485 152 E N 0.888 121.056 120.200 -0.053 0.000 2.444 152 E HA -0.056 4.290 4.350 -0.008 0.000 0.191 152 E C 1.066 177.531 176.600 -0.224 0.000 1.041 152 E CA 0.127 56.503 56.400 -0.040 0.000 0.883 152 E CB 0.440 30.195 29.700 0.092 0.000 1.024 152 E HN 0.371 nan 8.360 nan 0.000 0.470 153 E N 1.578 121.418 120.200 -0.600 0.000 2.130 153 E HA -0.204 4.142 4.350 -0.008 0.000 0.196 153 E C 0.898 177.151 176.600 -0.577 0.000 0.998 153 E CA 1.201 56.846 56.400 -1.259 0.000 0.806 153 E CB -0.006 29.099 29.700 -0.991 0.000 0.738 153 E HN 0.279 nan 8.360 nan 0.000 0.459 154 N N -0.464 118.062 118.700 -0.290 0.000 2.336 154 N HA 0.032 4.767 4.740 -0.008 0.000 0.189 154 N C -0.452 175.013 175.510 -0.074 0.000 1.113 154 N CA -0.167 52.793 53.050 -0.150 0.000 0.858 154 N CB 0.450 38.867 38.487 -0.115 0.000 0.970 154 N HN -0.018 nan 8.380 nan 0.000 0.471 155 K N 0.571 120.942 120.400 -0.049 0.000 2.106 155 K HA 0.119 4.434 4.320 -0.008 0.000 0.246 155 K C -0.785 175.828 176.600 0.021 0.000 0.987 155 K CA -0.701 55.581 56.287 -0.008 0.000 0.904 155 K CB 0.958 33.459 32.500 0.002 0.000 1.071 155 K HN -0.146 nan 8.250 nan 0.000 0.453 156 D N 2.509 122.917 120.400 0.013 0.000 2.435 156 D HA 0.039 4.674 4.640 -0.008 0.000 0.230 156 D C 1.177 177.486 176.300 0.014 0.000 1.215 156 D CA -0.195 53.814 54.000 0.015 0.000 0.947 156 D CB 0.161 40.963 40.800 0.003 0.000 1.048 156 D HN 0.338 nan 8.370 nan 0.000 0.512 157 I N 1.958 122.546 120.570 0.031 0.000 2.151 157 I HA -0.278 3.888 4.170 -0.008 0.000 0.243 157 I C 2.276 178.372 176.117 -0.036 0.000 1.080 157 I CA 0.875 62.181 61.300 0.009 0.000 1.339 157 I CB -1.385 36.625 38.000 0.017 0.000 1.039 157 I HN 0.360 nan 8.210 nan 0.000 0.409 158 S N 0.600 116.282 115.700 -0.029 0.000 2.365 158 S HA -0.219 4.246 4.470 -0.008 0.000 0.225 158 S C 2.199 176.768 174.600 -0.050 0.000 1.039 158 S CA 1.902 60.076 58.200 -0.044 0.000 1.033 158 S CB -0.239 62.951 63.200 -0.016 0.000 0.887 158 S HN 0.530 nan 8.310 nan 0.000 0.447 159 A N 0.428 123.231 122.820 -0.029 0.000 1.930 159 A HA -0.026 4.290 4.320 -0.008 0.000 0.217 159 A C 2.003 179.568 177.584 -0.032 0.000 1.175 159 A CA 1.856 53.878 52.037 -0.026 0.000 0.627 159 A CB -0.764 18.228 19.000 -0.014 0.000 0.815 159 A HN 0.562 nan 8.150 nan 0.000 0.443 160 E N 0.151 120.332 120.200 -0.031 0.000 2.072 160 E HA -0.100 4.246 4.350 -0.008 0.000 0.191 160 E C 1.736 178.304 176.600 -0.054 0.000 0.985 160 E CA 1.080 57.465 56.400 -0.025 0.000 0.801 160 E CB -0.326 29.368 29.700 -0.009 0.000 0.750 160 E HN 0.675 nan 8.360 nan 0.000 0.452 161 I N 0.479 120.980 120.570 -0.115 0.000 2.179 161 I HA -0.316 3.849 4.170 -0.008 0.000 0.242 161 I C 2.151 178.166 176.117 -0.170 0.000 1.088 161 I CA 1.285 62.451 61.300 -0.225 0.000 1.357 161 I CB -0.236 37.506 38.000 -0.430 0.000 1.051 161 I HN 0.054 nan 8.210 nan 0.000 0.409 162 K N 0.076 120.407 120.400 -0.114 0.000 2.026 162 K HA -0.225 4.091 4.320 -0.008 0.000 0.208 162 K C 2.252 178.837 176.600 -0.025 0.000 1.048 162 K CA 1.147 57.400 56.287 -0.056 0.000 0.929 162 K CB -0.252 32.228 32.500 -0.034 0.000 0.713 162 K HN 0.198 nan 8.250 nan 0.000 0.439 163 Q N 0.674 120.463 119.800 -0.018 0.000 2.061 163 Q HA -0.139 4.196 4.340 -0.008 0.000 0.204 163 Q C 2.180 178.203 176.000 0.038 0.000 0.984 163 Q CA 2.003 57.807 55.803 0.002 0.000 0.846 163 Q CB -0.520 28.222 28.738 0.006 0.000 0.902 163 Q HN 0.351 nan 8.270 nan 0.000 0.421 164 A N 0.758 123.610 122.820 0.052 0.000 1.873 164 A HA -0.253 4.063 4.320 -0.008 0.000 0.218 164 A C 2.048 179.710 177.584 0.130 0.000 1.193 164 A CA 1.941 54.055 52.037 0.129 0.000 0.629 164 A CB -0.662 18.352 19.000 0.024 0.000 0.826 164 A HN 0.497 nan 8.150 nan 0.000 0.447 165 E N -0.725 119.498 120.200 0.040 0.000 2.058 165 E HA -0.233 4.113 4.350 -0.008 0.000 0.194 165 E C 2.179 178.809 176.600 0.050 0.000 0.997 165 E CA 1.521 57.948 56.400 0.045 0.000 0.801 165 E CB -0.146 29.578 29.700 0.040 0.000 0.746 165 E HN 0.654 nan 8.360 nan 0.000 0.450 166 K N 0.823 121.242 120.400 0.032 0.000 2.032 166 K HA -0.236 4.079 4.320 -0.008 0.000 0.209 166 K C 2.141 178.746 176.600 0.010 0.000 1.048 166 K CA 1.630 57.927 56.287 0.017 0.000 0.927 166 K CB 0.027 32.525 32.500 -0.003 0.000 0.712 166 K HN 0.107 nan 8.250 nan 0.000 0.441 167 Q N 0.307 120.097 119.800 -0.016 0.000 2.170 167 Q HA -0.161 4.174 4.340 -0.008 0.000 0.203 167 Q C 2.115 178.030 176.000 -0.142 0.000 0.976 167 Q CA 1.058 56.756 55.803 -0.175 0.000 0.858 167 Q CB -0.087 28.425 28.738 -0.376 0.000 0.907 167 Q HN 0.261 nan 8.270 nan 0.000 0.433 168 L N 0.159 121.472 121.223 0.150 0.000 2.056 168 L HA -0.130 4.205 4.340 -0.008 0.000 0.207 168 L C 2.301 179.253 176.870 0.136 0.000 1.078 168 L CA 1.779 56.782 54.840 0.271 0.000 0.749 168 L CB -0.788 41.346 42.059 0.125 0.000 0.901 168 L HN 0.028 nan 8.230 nan 0.000 0.433 169 S N -1.338 114.404 115.700 0.070 0.000 2.359 169 S HA -0.332 4.133 4.470 -0.008 0.000 0.224 169 S C 2.171 176.802 174.600 0.051 0.000 1.035 169 S CA 1.657 59.880 58.200 0.038 0.000 1.018 169 S CB -0.521 62.697 63.200 0.030 0.000 0.876 169 S HN 0.815 nan 8.310 nan 0.000 0.448 170 H N -0.776 118.278 119.070 -0.026 0.000 2.352 170 H HA -0.123 4.429 4.556 -0.007 0.000 0.299 170 H C 1.935 177.276 175.328 0.022 0.000 1.097 170 H CA 2.246 58.273 56.048 -0.035 0.000 1.311 170 H CB -0.551 29.159 29.762 -0.087 0.000 1.377 170 H HN 0.545 nan 8.280 nan 0.000 0.504 171 Y N 1.001 121.259 120.300 -0.069 0.000 2.097 171 Y HA -0.217 4.330 4.550 -0.005 0.000 0.282 171 Y C 2.151 178.026 175.900 -0.042 0.000 1.152 171 Y CA 1.838 59.907 58.100 -0.051 0.000 1.136 171 Y CB -0.811 37.687 38.460 0.063 0.000 0.975 171 Y HN 0.272 nan 8.280 nan 0.000 0.498 172 L N -0.967 120.200 121.223 -0.093 0.000 2.131 172 L HA -0.235 4.100 4.340 -0.008 0.000 0.210 172 L C 2.122 178.916 176.870 -0.126 0.000 1.092 172 L CA 0.844 55.597 54.840 -0.145 0.000 0.759 172 L CB -0.563 41.461 42.059 -0.060 0.000 0.903 172 L HN 0.229 nan 8.230 nan 0.000 0.435 173 L N -1.093 120.044 121.223 -0.142 0.000 2.249 173 L HA -0.023 4.312 4.340 -0.008 0.000 0.207 173 L C 2.447 179.145 176.870 -0.286 0.000 1.090 173 L CA 1.770 56.513 54.840 -0.161 0.000 0.802 173 L CB -0.694 41.290 42.059 -0.125 0.000 0.947 173 L HN 0.349 nan 8.230 nan 0.000 0.453 174 T N -5.840 108.491 114.554 -0.373 0.000 2.971 174 T HA 0.365 4.711 4.350 -0.008 0.000 0.252 174 T C 1.514 176.023 174.700 -0.319 0.000 1.022 174 T CA 0.471 62.329 62.100 -0.403 0.000 0.980 174 T CB 0.574 69.130 68.868 -0.519 0.000 1.044 174 T HN 0.270 nan 8.240 nan 0.000 0.501 175 G N 1.760 110.448 108.800 -0.186 0.000 2.179 175 G HA2 -0.217 3.739 3.960 -0.008 0.000 0.260 175 G HA3 -0.217 3.739 3.960 -0.008 0.000 0.260 175 G C -0.032 174.994 174.900 0.209 0.000 0.977 175 G CA 0.089 45.190 45.100 0.001 0.000 0.641 175 G HN 0.584 nan 8.290 nan 0.000 0.533 176 K N 0.364 120.841 120.400 0.129 0.000 2.156 176 K HA 0.659 4.975 4.320 -0.008 0.000 0.271 176 K C 0.358 176.991 176.600 0.056 0.000 0.995 176 K CA -0.674 55.670 56.287 0.095 0.000 0.890 176 K CB 1.476 34.022 32.500 0.077 0.000 1.073 176 K HN 0.312 nan 8.250 nan 0.000 0.454 177 I N 2.631 123.135 120.570 -0.111 0.000 2.339 177 I HA 0.235 4.400 4.170 -0.008 0.000 0.290 177 I C -0.076 175.916 176.117 -0.209 0.000 0.994 177 I CA -0.737 60.372 61.300 -0.318 0.000 1.191 177 I CB 1.106 38.909 38.000 -0.329 0.000 1.343 177 I HN 0.316 nan 8.210 nan 0.000 0.458 178 K N 7.286 127.442 120.400 -0.406 0.000 2.729 178 K HA 0.441 4.757 4.320 -0.008 0.000 0.269 178 K C -2.122 174.147 176.600 -0.551 0.000 1.065 178 K CA -0.232 55.863 56.287 -0.320 0.000 1.000 178 K CB 0.510 32.869 32.500 -0.235 0.000 1.283 178 K HN 0.322 nan 8.250 nan 0.000 0.491 179 F N 3.016 122.928 119.950 -0.063 0.000 2.477 179 F HA 0.284 4.805 4.527 -0.009 0.000 0.335 179 F C 0.740 176.515 175.800 -0.041 0.000 1.130 179 F CA -0.734 57.233 58.000 -0.055 0.000 0.948 179 F CB 2.018 40.981 39.000 -0.061 0.000 1.154 179 F HN 0.525 nan 8.300 nan 0.000 0.439 180 D N 0.610 121.076 120.400 0.110 0.000 2.178 180 D HA -0.155 4.481 4.640 -0.008 0.000 0.201 180 D C 0.576 176.924 176.300 0.080 0.000 0.980 180 D CA 1.491 55.528 54.000 0.063 0.000 0.842 180 D CB 0.136 40.953 40.800 0.029 0.000 0.948 180 D HN 0.241 nan 8.370 nan 0.000 0.472 181 N N -0.517 118.254 118.700 0.117 0.000 2.762 181 N HA 0.130 4.866 4.740 -0.008 0.000 0.252 181 N C -2.275 173.265 175.510 0.051 0.000 1.269 181 N CA -1.564 51.530 53.050 0.073 0.000 0.799 181 N CB 1.658 40.176 38.487 0.052 0.000 1.173 181 N HN -0.239 nan 8.380 nan 0.000 0.516 182 P HA -0.071 nan 4.420 nan 0.000 0.218 182 P C 1.148 178.393 177.300 -0.090 0.000 1.148 182 P CA 1.313 64.380 63.100 -0.056 0.000 0.822 182 P CB 0.428 32.131 31.700 0.005 0.000 0.784 183 T N -0.154 114.394 114.554 -0.009 0.000 2.652 183 T HA -0.121 4.225 4.350 -0.008 0.000 0.267 183 T C 1.692 176.470 174.700 0.130 0.000 1.039 183 T CA 1.101 63.230 62.100 0.048 0.000 1.153 183 T CB -0.684 68.225 68.868 0.068 0.000 0.863 183 T HN -0.008 nan 8.240 nan 0.000 0.428 184 I N 1.638 122.265 120.570 0.095 0.000 2.439 184 I HA -0.014 4.151 4.170 -0.008 0.000 0.251 184 I C 2.885 179.035 176.117 0.055 0.000 1.139 184 I CA 0.671 62.054 61.300 0.138 0.000 1.438 184 I CB -1.600 36.428 38.000 0.047 0.000 1.085 184 I HN 0.180 nan 8.210 nan 0.000 0.427 185 A N 0.911 123.644 122.820 -0.145 0.000 2.076 185 A HA -0.203 4.113 4.320 -0.008 0.000 0.220 185 A C 2.347 179.663 177.584 -0.446 0.000 1.160 185 A CA 1.175 52.956 52.037 -0.427 0.000 0.653 185 A CB -0.644 17.701 19.000 -1.092 0.000 0.801 185 A HN 0.364 nan 8.150 nan 0.000 0.455 186 R N -2.149 118.175 120.500 -0.292 0.000 2.237 186 R HA -0.093 4.243 4.340 -0.008 0.000 0.219 186 R C 0.421 176.550 176.300 -0.286 0.000 1.080 186 R CA 1.244 57.160 56.100 -0.306 0.000 0.995 186 R CB -0.209 29.773 30.300 -0.531 0.000 0.875 186 R HN 0.717 nan 8.270 nan 0.000 0.462 187 Y N -1.247 119.108 120.300 0.092 0.000 2.584 187 Y HA 0.124 4.670 4.550 -0.008 0.000 0.254 187 Y C 1.086 177.121 175.900 0.226 0.000 1.177 187 Y CA -0.475 57.696 58.100 0.119 0.000 1.216 187 Y CB 1.064 39.516 38.460 -0.014 0.000 1.172 187 Y HN -0.132 nan 8.280 nan 0.000 0.529 188 V N -5.120 114.911 119.914 0.194 0.000 3.085 188 V HA 0.172 4.287 4.120 -0.008 0.000 0.345 188 V C 0.585 176.783 176.094 0.174 0.000 1.397 188 V CA -0.623 61.818 62.300 0.234 0.000 1.165 188 V CB -0.899 30.953 31.823 0.049 0.000 1.153 188 V HN 0.354 nan 8.190 nan 0.000 0.495 189 W N 0.783 122.274 121.300 0.318 0.000 2.465 189 W HA -0.006 4.650 4.660 -0.007 0.000 0.268 189 W C 2.365 178.982 176.519 0.163 0.000 1.242 189 W CA 1.288 58.769 57.345 0.226 0.000 1.248 189 W CB -0.269 29.307 29.460 0.193 0.000 1.118 189 W HN 0.311 nan 8.180 nan 0.000 0.587 190 Q N 0.179 120.207 119.800 0.380 0.000 2.133 190 Q HA -0.261 4.075 4.340 -0.008 0.000 0.208 190 Q C 2.273 178.342 176.000 0.114 0.000 0.991 190 Q CA 2.352 58.267 55.803 0.186 0.000 0.867 190 Q CB -0.805 27.955 28.738 0.037 0.000 0.911 190 Q HN 0.335 nan 8.270 nan 0.000 0.417 191 S N -0.764 115.019 115.700 0.138 0.000 2.537 191 S HA 0.011 4.476 4.470 -0.008 0.000 0.240 191 S C 1.502 176.077 174.600 -0.042 0.000 0.981 191 S CA 0.786 59.028 58.200 0.070 0.000 0.948 191 S CB 0.177 63.440 63.200 0.104 0.000 0.759 191 S HN 0.402 nan 8.310 nan 0.000 0.531 192 A N -0.391 122.362 122.820 -0.113 0.000 1.977 192 A HA 0.681 4.996 4.320 -0.008 0.000 0.197 192 A C 0.217 177.387 177.584 -0.690 0.000 1.554 192 A CA -0.209 51.531 52.037 -0.495 0.000 1.037 192 A CB 0.565 19.141 19.000 -0.708 0.000 1.083 192 A HN 0.442 nan 8.150 nan 0.000 0.471 193 F N -0.913 119.114 119.950 0.128 0.000 2.626 193 F HA 0.528 5.047 4.527 -0.013 0.000 0.311 193 F C -2.855 172.955 175.800 0.017 0.000 1.088 193 F CA -2.495 55.538 58.000 0.055 0.000 0.949 193 F CB 1.645 40.661 39.000 0.026 0.000 1.322 193 F HN -0.224 nan 8.300 nan 0.000 0.461 194 P HA 0.264 nan 4.420 nan 0.000 0.271 194 P C -1.356 175.943 177.300 -0.002 0.000 1.220 194 P CA -0.218 62.914 63.100 0.054 0.000 0.768 194 P CB 0.894 32.602 31.700 0.013 0.000 0.848 195 V N 0.325 120.211 119.914 -0.047 0.000 2.971 195 V HA 0.710 4.826 4.120 -0.008 0.000 0.309 195 V C -0.999 174.960 176.094 -0.224 0.000 1.130 195 V CA -1.135 61.060 62.300 -0.176 0.000 0.964 195 V CB 2.474 34.197 31.823 -0.167 0.000 1.029 195 V HN 0.320 nan 8.190 nan 0.000 0.427 196 K N 2.525 122.700 120.400 -0.375 0.000 2.471 196 K HA 0.635 4.951 4.320 -0.008 0.000 0.252 196 K C -1.972 174.249 176.600 -0.631 0.000 0.938 196 K CA -0.552 55.490 56.287 -0.408 0.000 0.796 196 K CB 1.799 34.078 32.500 -0.368 0.000 1.161 196 K HN 0.791 nan 8.250 nan 0.000 0.425 197 Y N 2.013 121.989 120.300 -0.541 0.000 2.334 197 Y HA 0.290 4.838 4.550 -0.005 0.000 0.328 197 Y C -0.286 175.069 175.900 -0.907 0.000 1.130 197 Y CA -0.261 57.455 58.100 -0.640 0.000 1.163 197 Y CB 1.312 39.350 38.460 -0.703 0.000 1.207 197 Y HN 0.554 nan 8.280 nan 0.000 0.471 198 H N 2.778 121.650 119.070 -0.330 0.000 2.762 198 H HA 0.350 4.900 4.556 -0.010 0.000 0.310 198 H C -1.352 174.027 175.328 0.085 0.000 1.004 198 H CA -0.768 55.184 56.048 -0.159 0.000 1.267 198 H CB 0.340 30.056 29.762 -0.076 0.000 1.437 198 H HN 0.371 nan 8.280 nan 0.000 0.498 199 F N 2.269 122.407 119.950 0.314 0.000 2.394 199 F HA 0.136 4.661 4.527 -0.004 0.000 0.340 199 F C 1.496 177.531 175.800 0.392 0.000 1.105 199 F CA -0.917 57.316 58.000 0.388 0.000 1.124 199 F CB 0.977 40.220 39.000 0.405 0.000 1.145 199 F HN 0.517 nan 8.300 nan 0.000 0.505 200 L N 1.126 122.739 121.223 0.651 0.000 2.079 200 L HA -0.127 4.208 4.340 -0.008 0.000 0.210 200 L C 0.722 177.834 176.870 0.404 0.000 1.081 200 L CA 1.480 56.599 54.840 0.466 0.000 0.752 200 L CB -0.014 42.221 42.059 0.295 0.000 0.896 200 L HN 0.581 nan 8.230 nan 0.000 0.433 201 S N -1.904 114.035 115.700 0.397 0.000 2.746 201 S HA 0.181 4.647 4.470 -0.008 0.000 0.273 201 S C 0.877 175.798 174.600 0.536 0.000 1.172 201 S CA -0.137 58.256 58.200 0.323 0.000 1.116 201 S CB 1.180 64.383 63.200 0.006 0.000 1.057 201 S HN 0.388 nan 8.310 nan 0.000 0.483 202 T N 1.524 116.399 114.554 0.535 0.000 2.867 202 T HA -0.090 4.255 4.350 -0.008 0.000 0.268 202 T C 1.169 176.125 174.700 0.426 0.000 1.057 202 T CA 1.244 63.688 62.100 0.573 0.000 1.136 202 T CB -0.423 68.769 68.868 0.539 0.000 0.874 202 T HN 0.546 nan 8.240 nan 0.000 0.466 203 D N 0.591 121.176 120.400 0.308 0.000 2.106 203 D HA -0.130 4.505 4.640 -0.008 0.000 0.191 203 D C 1.660 178.049 176.300 0.149 0.000 0.997 203 D CA 1.323 55.441 54.000 0.197 0.000 0.834 203 D CB -0.654 40.233 40.800 0.147 0.000 0.956 203 D HN 0.456 nan 8.370 nan 0.000 0.448 204 Y N 0.569 120.890 120.300 0.035 0.000 2.062 204 Y HA -0.329 4.216 4.550 -0.008 0.000 0.276 204 Y C 2.262 178.003 175.900 -0.266 0.000 1.189 204 Y CA 1.705 59.739 58.100 -0.109 0.000 1.130 204 Y CB -0.676 37.724 38.460 -0.098 0.000 0.959 204 Y HN -0.096 nan 8.280 nan 0.000 0.499 205 F N 0.175 120.102 119.950 -0.038 0.000 2.171 205 F HA -0.170 4.355 4.527 -0.004 0.000 0.300 205 F C 2.324 178.016 175.800 -0.179 0.000 1.090 205 F CA 1.983 59.854 58.000 -0.215 0.000 1.293 205 F CB -0.510 38.322 39.000 -0.279 0.000 1.013 205 F HN 0.121 nan 8.300 nan 0.000 0.486 206 E N -0.526 119.734 120.200 0.100 0.000 2.230 206 E HA -0.089 4.256 4.350 -0.008 0.000 0.192 206 E C 1.837 178.422 176.600 -0.025 0.000 0.987 206 E CA 0.719 57.160 56.400 0.069 0.000 0.841 206 E CB 0.041 29.825 29.700 0.140 0.000 0.783 206 E HN 0.374 nan 8.360 nan 0.000 0.481 207 K N 0.304 120.648 120.400 -0.093 0.000 2.287 207 K HA 0.231 4.546 4.320 -0.008 0.000 0.199 207 K C 0.571 177.052 176.600 -0.197 0.000 1.061 207 K CA 0.212 56.432 56.287 -0.110 0.000 0.976 207 K CB 0.613 33.073 32.500 -0.068 0.000 0.898 207 K HN -0.089 nan 8.250 nan 0.000 0.492 208 A N 2.404 124.988 122.820 -0.392 0.000 2.496 208 A HA -0.068 4.247 4.320 -0.008 0.000 0.278 208 A C 0.900 178.236 177.584 -0.413 0.000 1.137 208 A CA 0.234 51.977 52.037 -0.491 0.000 0.805 208 A CB -0.045 18.341 19.000 -1.023 0.000 1.077 208 A HN 0.362 nan 8.150 nan 0.000 0.513 209 E N 2.435 122.533 120.200 -0.170 0.000 2.150 209 E HA -0.202 4.144 4.350 -0.008 0.000 0.193 209 E C 1.200 177.743 176.600 -0.095 0.000 0.985 209 E CA 1.746 58.088 56.400 -0.097 0.000 0.814 209 E CB -0.179 29.515 29.700 -0.009 0.000 0.752 209 E HN 0.966 nan 8.360 nan 0.000 0.466 210 F N -0.811 119.073 119.950 -0.109 0.000 2.604 210 F HA 0.038 4.561 4.527 -0.007 0.000 0.298 210 F C 1.359 177.101 175.800 -0.098 0.000 1.131 210 F CA 0.193 58.139 58.000 -0.090 0.000 1.457 210 F CB -0.032 38.917 39.000 -0.085 0.000 1.095 210 F HN -0.012 nan 8.300 nan 0.000 0.574 211 L N 0.346 121.055 121.223 -0.856 0.000 2.607 211 L HA 0.185 4.521 4.340 -0.008 0.000 0.228 211 L C 2.159 178.862 176.870 -0.278 0.000 1.123 211 L CA 0.606 55.060 54.840 -0.644 0.000 0.890 211 L CB -1.175 40.348 42.059 -0.894 0.000 1.103 211 L HN 0.161 nan 8.230 nan 0.000 0.468 212 Q N 0.478 120.155 119.800 -0.204 0.000 2.133 212 Q HA -0.190 4.146 4.340 -0.008 0.000 0.208 212 Q C -0.668 175.314 176.000 -0.029 0.000 0.991 212 Q CA 2.363 58.116 55.803 -0.083 0.000 0.867 212 Q CB -0.984 27.722 28.738 -0.052 0.000 0.911 212 Q HN 0.287 nan 8.270 nan 0.000 0.417 213 P HA -0.139 nan 4.420 nan 0.000 0.217 213 P C 1.019 178.340 177.300 0.034 0.000 1.150 213 P CA 0.746 63.849 63.100 0.006 0.000 0.832 213 P CB -0.013 31.682 31.700 -0.008 0.000 0.787 214 L N 0.449 121.667 121.223 -0.008 0.000 2.056 214 L HA -0.109 4.227 4.340 -0.008 0.000 0.207 214 L C 2.314 179.240 176.870 0.094 0.000 1.078 214 L CA 1.923 56.785 54.840 0.036 0.000 0.749 214 L CB -1.207 40.823 42.059 -0.049 0.000 0.901 214 L HN -0.174 nan 8.230 nan 0.000 0.433 215 K N -0.321 120.114 120.400 0.058 0.000 2.009 215 K HA -0.245 4.070 4.320 -0.008 0.000 0.210 215 K C 1.903 178.583 176.600 0.133 0.000 1.049 215 K CA 2.163 58.499 56.287 0.080 0.000 0.929 215 K CB -0.211 32.340 32.500 0.084 0.000 0.714 215 K HN 0.482 nan 8.250 nan 0.000 0.440 216 E N -0.544 119.725 120.200 0.115 0.000 2.077 216 E HA -0.225 4.120 4.350 -0.008 0.000 0.193 216 E C 1.950 178.629 176.600 0.132 0.000 0.989 216 E CA 1.362 57.828 56.400 0.111 0.000 0.800 216 E CB -0.313 29.439 29.700 0.087 0.000 0.746 216 E HN 0.383 nan 8.360 nan 0.000 0.452 217 Y N 1.551 121.870 120.300 0.032 0.000 2.114 217 Y HA -0.257 4.290 4.550 -0.005 0.000 0.282 217 Y C 1.875 177.809 175.900 0.056 0.000 1.165 217 Y CA 1.551 59.672 58.100 0.035 0.000 1.148 217 Y CB -0.276 38.198 38.460 0.023 0.000 0.972 217 Y HN -0.036 nan 8.280 nan 0.000 0.504 218 L N -0.260 120.984 121.223 0.035 0.000 2.265 218 L HA -0.114 4.222 4.340 -0.008 0.000 0.215 218 L C 2.257 179.149 176.870 0.036 0.000 1.117 218 L CA 0.644 55.483 54.840 -0.002 0.000 0.782 218 L CB -1.117 41.001 42.059 0.099 0.000 0.914 218 L HN 0.513 nan 8.230 nan 0.000 0.441 219 A N 0.642 123.491 122.820 0.048 0.000 5.213 219 A HA -0.367 3.948 4.320 -0.008 0.000 0.347 219 A C 1.434 178.993 177.584 -0.042 0.000 1.682 219 A CA 2.199 54.239 52.037 0.005 0.000 0.701 219 A CB -1.113 17.856 19.000 -0.052 0.000 1.474 219 A HN 0.442 nan 8.150 nan 0.000 0.405 220 E N 0.964 121.109 120.200 -0.092 0.000 2.465 220 E HA 0.128 4.474 4.350 -0.008 0.000 0.195 220 E C 0.417 176.915 176.600 -0.170 0.000 1.028 220 E CA 0.149 56.450 56.400 -0.164 0.000 0.899 220 E CB -0.141 29.485 29.700 -0.123 0.000 1.032 220 E HN 0.607 nan 8.360 nan 0.000 0.468 221 N N 0.760 119.411 118.700 -0.082 0.000 2.398 221 N HA -0.001 4.734 4.740 -0.008 0.000 0.188 221 N C 0.061 175.566 175.510 -0.008 0.000 1.122 221 N CA 0.178 53.214 53.050 -0.022 0.000 0.866 221 N CB 0.230 38.774 38.487 0.095 0.000 0.970 221 N HN 0.311 nan 8.380 nan 0.000 0.462 222 Y N 0.023 120.204 120.300 -0.199 0.000 2.576 222 Y HA 0.570 5.116 4.550 -0.007 0.000 0.346 222 Y C -0.533 175.182 175.900 -0.309 0.000 1.018 222 Y CA -1.239 56.633 58.100 -0.380 0.000 1.050 222 Y CB 1.009 39.095 38.460 -0.623 0.000 1.280 222 Y HN -0.080 nan 8.280 nan 0.000 0.474 223 Q N 1.024 120.668 119.800 -0.260 0.000 2.626 223 Q HA 0.481 4.817 4.340 -0.008 0.000 0.300 223 Q C -1.653 174.385 176.000 0.062 0.000 0.988 223 Q CA -1.417 54.304 55.803 -0.135 0.000 0.761 223 Q CB 2.421 31.060 28.738 -0.166 0.000 1.494 223 Q HN 0.693 nan 8.270 nan 0.000 0.439 227 W N 1.916 123.250 121.300 0.056 0.000 2.961 227 W HA 0.044 4.702 4.660 -0.003 0.000 0.240 227 W C 2.117 178.641 176.519 0.009 0.000 1.305 227 W CA 0.852 58.212 57.345 0.025 0.000 1.465 227 W CB 0.389 29.869 29.460 0.034 0.000 1.135 227 W HN 0.477 nan 8.180 nan 0.000 0.688 228 T N -3.966 110.694 114.554 0.176 0.000 3.086 228 T HA 0.324 4.670 4.350 -0.008 0.000 0.250 228 T C 1.816 176.559 174.700 0.073 0.000 1.074 228 T CA 0.470 62.644 62.100 0.123 0.000 0.988 228 T CB 0.026 68.950 68.868 0.093 0.000 0.988 228 T HN 0.015 nan 8.240 nan 0.000 0.530 229 A N 0.997 123.838 122.820 0.034 0.000 1.948 229 A HA -0.087 4.228 4.320 -0.008 0.000 0.220 229 A C 1.961 179.524 177.584 -0.035 0.000 1.177 229 A CA 1.610 53.632 52.037 -0.025 0.000 0.636 229 A CB -1.320 17.634 19.000 -0.076 0.000 0.815 229 A HN 0.661 nan 8.150 nan 0.000 0.449 230 Y N 0.628 120.839 120.300 -0.149 0.000 2.193 230 Y HA -0.282 4.263 4.550 -0.008 0.000 0.285 230 Y C 2.501 178.341 175.900 -0.099 0.000 1.166 230 Y CA 2.303 60.297 58.100 -0.176 0.000 1.181 230 Y CB -0.072 38.277 38.460 -0.185 0.000 0.976 230 Y HN 0.362 nan 8.280 nan 0.000 0.520 231 Q N -0.328 119.496 119.800 0.040 0.000 2.224 231 Q HA -0.170 4.166 4.340 -0.008 0.000 0.203 231 Q C 1.712 177.659 176.000 -0.089 0.000 0.970 231 Q CA 1.159 56.955 55.803 -0.011 0.000 0.865 231 Q CB -0.253 28.510 28.738 0.041 0.000 0.922 231 Q HN 0.593 nan 8.270 nan 0.000 0.445 232 Q N 0.041 119.786 119.800 -0.091 0.000 2.425 232 Q HA 0.173 4.509 4.340 -0.008 0.000 0.204 232 Q C 0.627 176.547 176.000 -0.133 0.000 0.933 232 Q CA 0.051 55.798 55.803 -0.092 0.000 0.939 232 Q CB 0.231 28.931 28.738 -0.063 0.000 1.044 232 Q HN 0.355 nan 8.270 nan 0.000 0.513 233 L N 1.618 122.718 121.223 -0.206 0.000 2.436 233 L HA 0.113 4.449 4.340 -0.008 0.000 0.265 233 L C 1.017 177.765 176.870 -0.203 0.000 1.168 233 L CA -0.315 54.391 54.840 -0.223 0.000 0.815 233 L CB 0.430 42.301 42.059 -0.314 0.000 1.109 233 L HN 0.024 nan 8.230 nan 0.000 0.462 234 T N -1.457 113.003 114.554 -0.156 0.000 2.860 234 T HA 0.161 4.507 4.350 -0.008 0.000 0.299 234 T C -1.674 172.948 174.700 -0.130 0.000 1.045 234 T CA -1.507 60.520 62.100 -0.122 0.000 1.071 234 T CB 0.950 69.760 68.868 -0.097 0.000 0.985 234 T HN 0.435 nan 8.240 nan 0.000 0.537 235 P HA -0.163 nan 4.420 nan 0.000 0.216 235 P C 1.472 178.750 177.300 -0.037 0.000 1.150 235 P CA 1.239 64.296 63.100 -0.072 0.000 0.837 235 P CB 0.054 31.732 31.700 -0.036 0.000 0.786 236 E N 0.863 121.046 120.200 -0.028 0.000 2.106 236 E HA -0.200 4.146 4.350 -0.008 0.000 0.192 236 E C 1.996 178.616 176.600 0.034 0.000 0.984 236 E CA 1.097 57.501 56.400 0.007 0.000 0.806 236 E CB -1.154 28.538 29.700 -0.012 0.000 0.750 236 E HN 0.402 nan 8.360 nan 0.000 0.458 237 Q N 0.578 120.357 119.800 -0.035 0.000 2.167 237 Q HA -0.117 4.218 4.340 -0.008 0.000 0.202 237 Q C 2.305 178.353 176.000 0.080 0.000 0.970 237 Q CA 1.284 57.069 55.803 -0.029 0.000 0.855 237 Q CB -0.112 28.545 28.738 -0.135 0.000 0.911 237 Q HN 0.452 nan 8.270 nan 0.000 0.438 238 Q N 0.125 119.901 119.800 -0.040 0.000 2.046 238 Q HA -0.129 4.207 4.340 -0.008 0.000 0.200 238 Q C 2.184 178.315 176.000 0.219 0.000 0.975 238 Q CA 1.281 57.051 55.803 -0.055 0.000 0.836 238 Q CB -0.195 28.360 28.738 -0.306 0.000 0.896 238 Q HN 0.370 nan 8.270 nan 0.000 0.428 239 A N 0.670 123.592 122.820 0.170 0.000 1.883 239 A HA -0.223 4.093 4.320 -0.008 0.000 0.217 239 A C 1.883 179.594 177.584 0.211 0.000 1.186 239 A CA 1.279 53.427 52.037 0.184 0.000 0.624 239 A CB -0.910 18.170 19.000 0.133 0.000 0.822 239 A HN 0.436 nan 8.150 nan 0.000 0.444 240 F N -0.965 119.023 119.950 0.064 0.000 2.043 240 F HA -0.273 4.250 4.527 -0.007 0.000 0.297 240 F C 2.197 178.039 175.800 0.069 0.000 1.121 240 F CA 2.376 60.403 58.000 0.045 0.000 1.199 240 F CB -0.676 38.327 39.000 0.005 0.000 0.968 240 F HN 0.370 nan 8.300 nan 0.000 0.478 241 Y N 0.329 120.775 120.300 0.244 0.000 2.151 241 Y HA -0.287 4.258 4.550 -0.008 0.000 0.284 241 Y C 2.066 178.009 175.900 0.071 0.000 1.166 241 Y CA 1.785 59.969 58.100 0.140 0.000 1.163 241 Y CB -0.628 37.968 38.460 0.226 0.000 0.974 241 Y HN 0.092 nan 8.280 nan 0.000 0.511 242 L N -0.481 120.853 121.223 0.185 0.000 2.131 242 L HA -0.218 4.118 4.340 -0.008 0.000 0.210 242 L C 2.428 179.302 176.870 0.008 0.000 1.092 242 L CA 2.235 57.151 54.840 0.126 0.000 0.759 242 L CB -1.449 40.764 42.059 0.256 0.000 0.903 242 L HN 0.221 nan 8.230 nan 0.000 0.435 243 T N -0.736 113.779 114.554 -0.064 0.000 2.821 243 T HA -0.093 4.252 4.350 -0.008 0.000 0.267 243 T C 1.968 176.552 174.700 -0.193 0.000 1.046 243 T CA 0.972 62.996 62.100 -0.127 0.000 1.139 243 T CB -0.129 68.633 68.868 -0.177 0.000 0.871 243 T HN 0.212 nan 8.240 nan 0.000 0.454 244 L N 1.246 122.284 121.223 -0.309 0.000 2.109 244 L HA 0.006 4.341 4.340 -0.008 0.000 0.207 244 L C 2.577 179.344 176.870 -0.172 0.000 1.086 244 L CA 0.828 55.487 54.840 -0.301 0.000 0.760 244 L CB -0.599 41.214 42.059 -0.410 0.000 0.910 244 L HN 0.234 nan 8.230 nan 0.000 0.437 245 V N -3.153 116.618 119.914 -0.238 0.000 3.608 245 V HA 0.398 4.513 4.120 -0.008 0.000 0.269 245 V C 1.225 177.376 176.094 0.094 0.000 1.245 245 V CA 0.362 62.653 62.300 -0.014 0.000 1.138 245 V CB -0.503 31.222 31.823 -0.164 0.000 0.841 245 V HN 0.495 nan 8.190 nan 0.000 0.451 246 G N 0.636 109.455 108.800 0.032 0.000 2.256 246 G HA2 -0.312 3.643 3.960 -0.008 0.000 0.272 246 G HA3 -0.312 3.643 3.960 -0.008 0.000 0.272 246 G C -0.316 174.628 174.900 0.073 0.000 1.076 246 G CA 0.349 45.467 45.100 0.031 0.000 0.882 246 G HN 0.865 nan 8.290 nan 0.000 0.497 247 F N 2.360 122.278 119.950 -0.054 0.000 2.329 247 F HA 0.470 4.993 4.527 -0.007 0.000 0.362 247 F C 0.732 176.513 175.800 -0.033 0.000 1.113 247 F CA -1.047 56.923 58.000 -0.049 0.000 1.212 247 F CB -0.066 38.901 39.000 -0.055 0.000 1.509 247 F HN 0.421 nan 8.300 nan 0.000 0.546 248 N N 1.480 120.024 118.700 -0.260 0.000 2.347 248 N HA 0.060 4.796 4.740 -0.008 0.000 0.253 248 N C 0.517 175.858 175.510 -0.281 0.000 1.274 248 N CA -0.199 52.735 53.050 -0.193 0.000 0.941 248 N CB 0.454 38.854 38.487 -0.144 0.000 1.200 248 N HN 0.357 nan 8.380 nan 0.000 0.514 249 D N -0.880 119.440 120.400 -0.133 0.000 2.117 249 D HA -0.170 4.466 4.640 -0.008 0.000 0.197 249 D C 1.373 177.598 176.300 -0.125 0.000 0.987 249 D CA 1.267 55.212 54.000 -0.091 0.000 0.829 249 D CB -0.128 40.651 40.800 -0.035 0.000 0.961 249 D HN 0.781 nan 8.370 nan 0.000 0.460 250 E N 0.156 120.279 120.200 -0.128 0.000 2.058 250 E HA -0.185 4.161 4.350 -0.008 0.000 0.194 250 E C 1.961 178.476 176.600 -0.142 0.000 0.997 250 E CA 1.047 57.385 56.400 -0.105 0.000 0.801 250 E CB 0.136 29.784 29.700 -0.085 0.000 0.746 250 E HN 0.074 nan 8.360 nan 0.000 0.450 251 V N 1.305 121.060 119.914 -0.265 0.000 2.307 251 V HA -0.252 3.863 4.120 -0.008 0.000 0.245 251 V C 2.495 178.394 176.094 -0.325 0.000 1.045 251 V CA 2.060 64.159 62.300 -0.335 0.000 1.024 251 V CB -0.590 30.895 31.823 -0.563 0.000 0.651 251 V HN 0.266 nan 8.190 nan 0.000 0.449 252 K N -0.217 119.919 120.400 -0.440 0.000 2.074 252 K HA -0.276 4.040 4.320 -0.008 0.000 0.209 252 K C 2.280 178.879 176.600 -0.001 0.000 1.048 252 K CA 1.970 58.193 56.287 -0.107 0.000 0.926 252 K CB -0.111 32.420 32.500 0.052 0.000 0.713 252 K HN 0.535 nan 8.250 nan 0.000 0.444 253 Q N -0.176 119.607 119.800 -0.029 0.000 2.079 253 Q HA -0.111 4.224 4.340 -0.008 0.000 0.200 253 Q C 2.139 178.157 176.000 0.029 0.000 0.974 253 Q CA 1.828 57.635 55.803 0.008 0.000 0.840 253 Q CB 0.041 28.779 28.738 0.000 0.000 0.898 253 Q HN 0.439 nan 8.270 nan 0.000 0.430 254 S N -0.072 115.648 115.700 0.035 0.000 2.447 254 S HA -0.082 4.383 4.470 -0.008 0.000 0.233 254 S C 1.581 176.251 174.600 0.117 0.000 1.006 254 S CA 0.696 58.964 58.200 0.113 0.000 0.957 254 S CB -0.009 63.290 63.200 0.164 0.000 0.773 254 S HN 0.173 nan 8.310 nan 0.000 0.507 255 L N 1.356 122.588 121.223 0.014 0.000 2.567 255 L HA 0.346 4.681 4.340 -0.008 0.000 0.225 255 L C 2.050 178.907 176.870 -0.022 0.000 1.119 255 L CA 0.868 55.663 54.840 -0.074 0.000 0.871 255 L CB -0.468 41.534 42.059 -0.096 0.000 1.036 255 L HN 0.373 nan 8.230 nan 0.000 0.459 256 E N -0.689 119.524 120.200 0.021 0.000 2.472 256 E HA 0.064 4.409 4.350 -0.008 0.000 0.196 256 E C 0.706 177.328 176.600 0.037 0.000 1.033 256 E CA -0.024 56.393 56.400 0.028 0.000 0.886 256 E CB 0.329 30.052 29.700 0.038 0.000 0.944 256 E HN 0.301 nan 8.360 nan 0.000 0.492 257 V N 0.451 120.398 119.914 0.055 0.000 3.032 257 V HA -0.046 4.070 4.120 -0.008 0.000 0.307 257 V C 0.169 176.298 176.094 0.060 0.000 1.097 257 V CA -0.307 62.032 62.300 0.065 0.000 1.191 257 V CB 0.831 32.710 31.823 0.093 0.000 0.964 257 V HN -0.018 nan 8.190 nan 0.000 0.494 258 Q N 2.906 122.738 119.800 0.054 0.000 2.673 258 Q HA 0.434 4.770 4.340 -0.008 0.000 0.224 258 Q C -0.462 175.572 176.000 0.055 0.000 1.226 258 Q CA 0.411 56.243 55.803 0.048 0.000 1.019 258 Q CB 0.084 28.844 28.738 0.037 0.000 1.312 258 Q HN 0.959 nan 8.270 nan 0.000 0.566 259 Q N 0.657 120.500 119.800 0.071 0.000 2.522 259 Q HA 0.697 5.033 4.340 -0.008 0.000 0.285 259 Q C -1.411 174.649 176.000 0.100 0.000 0.982 259 Q CA -0.824 55.026 55.803 0.080 0.000 0.805 259 Q CB 1.509 30.306 28.738 0.099 0.000 1.457 259 Q HN 0.557 nan 8.270 nan 0.000 0.394 260 A N 2.603 125.471 122.820 0.080 0.000 2.524 260 A HA 0.290 4.605 4.320 -0.008 0.000 0.250 260 A C -0.790 176.964 177.584 0.282 0.000 1.078 260 A CA 0.453 52.557 52.037 0.112 0.000 0.761 260 A CB 0.033 18.951 19.000 -0.136 0.000 1.012 260 A HN 0.497 nan 8.150 nan 0.000 0.500 261 K N 1.519 122.135 120.400 0.360 0.000 2.345 261 K HA 0.536 4.851 4.320 -0.008 0.000 0.255 261 K C -1.443 175.364 176.600 0.344 0.000 0.934 261 K CA -0.274 56.229 56.287 0.360 0.000 0.801 261 K CB 2.195 34.765 32.500 0.115 0.000 1.137 261 K HN 0.601 nan 8.250 nan 0.000 0.424 262 F N 3.955 124.006 119.950 0.169 0.000 2.507 262 F HA 0.529 5.051 4.527 -0.007 0.000 0.325 262 F C -1.113 174.759 175.800 0.121 0.000 1.116 262 F CA -0.960 57.018 58.000 -0.037 0.000 0.930 262 F CB 0.874 39.710 39.000 -0.273 0.000 1.146 262 F HN 0.371 nan 8.300 nan 0.000 0.447 263 I N 7.048 127.169 120.570 -0.748 0.000 2.362 263 I HA 0.222 4.387 4.170 -0.008 0.000 0.289 263 I C -1.099 174.522 176.117 -0.826 0.000 0.994 263 I CA -0.838 60.175 61.300 -0.478 0.000 1.158 263 I CB 1.331 39.231 38.000 -0.167 0.000 1.315 263 I HN 0.497 nan 8.210 nan 0.000 0.451 264 F N 6.670 126.310 119.950 -0.517 0.000 2.445 264 F HA 0.309 4.832 4.527 -0.007 0.000 0.359 264 F C 0.676 176.488 175.800 0.020 0.000 1.101 264 F CA -0.566 57.288 58.000 -0.242 0.000 1.177 264 F CB 0.815 39.889 39.000 0.124 0.000 1.110 264 F HN 0.444 nan 8.300 nan 0.000 0.522 265 T N 3.177 117.352 114.554 -0.631 0.000 2.795 265 T HA 0.721 5.067 4.350 -0.008 0.000 0.282 265 T C 0.311 174.704 174.700 -0.513 0.000 0.980 265 T CA -0.537 61.298 62.100 -0.442 0.000 1.012 265 T CB 1.187 69.837 68.868 -0.364 0.000 0.936 265 T HN 0.815 nan 8.240 nan 0.000 0.457 266 G N 0.991 109.695 108.800 -0.161 0.000 2.502 266 G HA2 0.566 4.521 3.960 -0.008 0.000 0.305 266 G HA3 0.566 4.521 3.960 -0.008 0.000 0.305 266 G C -0.379 174.621 174.900 0.167 0.000 1.190 266 G CA -0.551 44.616 45.100 0.112 0.000 0.933 266 G HN 0.923 nan 8.290 nan 0.000 0.503 267 T N -2.158 112.546 114.554 0.250 0.000 2.762 267 T HA 0.752 5.097 4.350 -0.008 0.000 0.272 267 T C -0.179 174.635 174.700 0.189 0.000 0.982 267 T CA -0.119 62.107 62.100 0.209 0.000 1.013 267 T CB 1.825 70.763 68.868 0.117 0.000 1.309 267 T HN 0.781 nan 8.240 nan 0.000 0.572 268 T N -0.661 113.891 114.554 -0.003 0.000 2.647 268 T HA 0.646 4.992 4.350 -0.008 0.000 0.295 268 T C -1.584 173.131 174.700 0.024 0.000 1.126 268 T CA -0.358 61.755 62.100 0.021 0.000 1.040 268 T CB 1.554 70.323 68.868 -0.165 0.000 1.472 268 T HN 0.722 nan 8.240 nan 0.000 0.500 269 T N 0.452 114.987 114.554 -0.031 0.000 2.952 269 T HA 0.447 4.792 4.350 -0.008 0.000 0.305 269 T C 0.242 175.110 174.700 0.280 0.000 1.064 269 T CA -0.617 61.407 62.100 -0.126 0.000 1.008 269 T CB 0.834 69.285 68.868 -0.694 0.000 1.078 269 T HN 0.655 nan 8.240 nan 0.000 0.459 270 W N 1.692 122.929 121.300 -0.104 0.000 2.316 270 W HA -0.014 4.641 4.660 -0.008 0.000 0.324 270 W C 1.071 177.554 176.519 -0.060 0.000 1.196 270 W CA -0.105 57.208 57.345 -0.053 0.000 1.232 270 W CB -0.208 29.242 29.460 -0.016 0.000 1.191 270 W HN 0.698 nan 8.180 nan 0.000 0.453 271 E N 0.755 121.092 120.200 0.230 0.000 0.833 271 E HA -0.180 4.165 4.350 -0.008 0.000 0.226 271 E C 0.578 177.211 176.600 0.056 0.000 0.613 271 E CA 0.081 56.538 56.400 0.095 0.000 0.673 271 E CB -1.144 28.575 29.700 0.033 0.000 0.966 271 E HN 0.258 nan 8.360 nan 0.000 0.262 272 G N 3.228 112.061 108.800 0.055 0.000 2.991 272 G HA2 -0.075 3.880 3.960 -0.008 0.000 0.262 272 G HA3 -0.075 3.880 3.960 -0.008 0.000 0.262 272 G C 0.177 175.092 174.900 0.025 0.000 0.765 272 G CA -0.044 45.073 45.100 0.029 0.000 2.051 272 G HN 0.422 nan 8.290 nan 0.000 0.602 273 N N -0.425 118.290 118.700 0.025 0.000 3.014 273 N HA 0.531 5.266 4.740 -0.008 0.000 0.307 273 N C 0.832 176.358 175.510 0.027 0.000 1.362 273 N CA -0.464 52.601 53.050 0.025 0.000 0.714 273 N CB 0.954 39.457 38.487 0.027 0.000 1.349 273 N HN 0.064 nan 8.380 nan 0.000 0.452 274 T N -1.025 113.549 114.554 0.033 0.000 3.607 274 T HA 0.050 4.395 4.350 -0.008 0.000 0.295 274 T C 0.683 175.413 174.700 0.049 0.000 0.884 274 T CA -0.172 61.950 62.100 0.037 0.000 1.041 274 T CB -0.134 68.753 68.868 0.031 0.000 1.172 274 T HN 0.159 nan 8.240 nan 0.000 0.536 275 E N 1.445 121.675 120.200 0.049 0.000 2.106 275 E HA -0.027 4.318 4.350 -0.008 0.000 0.192 275 E C 2.155 178.823 176.600 0.113 0.000 0.984 275 E CA 0.906 57.343 56.400 0.062 0.000 0.806 275 E CB -0.388 29.334 29.700 0.037 0.000 0.750 275 E HN 0.313 nan 8.360 nan 0.000 0.458 276 V N 1.389 121.365 119.914 0.104 0.000 2.323 276 V HA -0.207 3.908 4.120 -0.008 0.000 0.244 276 V C 2.264 178.486 176.094 0.214 0.000 1.041 276 V CA 1.524 63.925 62.300 0.168 0.000 1.025 276 V CB -0.134 31.728 31.823 0.065 0.000 0.656 276 V HN 0.146 nan 8.190 nan 0.000 0.451 277 R N -0.304 120.249 120.500 0.089 0.000 2.081 277 R HA -0.191 4.144 4.340 -0.008 0.000 0.235 277 R C 2.368 178.739 176.300 0.119 0.000 1.131 277 R CA 1.924 58.071 56.100 0.078 0.000 0.960 277 R CB -0.379 29.948 30.300 0.046 0.000 0.856 277 R HN 0.694 nan 8.270 nan 0.000 0.436 278 E N 0.147 120.395 120.200 0.080 0.000 2.047 278 E HA -0.237 4.109 4.350 -0.008 0.000 0.191 278 E C 1.819 178.416 176.600 -0.005 0.000 0.987 278 E CA 1.109 57.502 56.400 -0.011 0.000 0.799 278 E CB -0.147 29.560 29.700 0.012 0.000 0.752 278 E HN 0.328 nan 8.360 nan 0.000 0.449 279 Y N -0.080 120.231 120.300 0.017 0.000 2.181 279 Y HA -0.275 4.271 4.550 -0.008 0.000 0.288 279 Y C 1.782 177.694 175.900 0.021 0.000 1.146 279 Y CA 1.914 60.023 58.100 0.016 0.000 1.164 279 Y CB -0.473 38.044 38.460 0.095 0.000 0.982 279 Y HN 0.149 nan 8.280 nan 0.000 0.515 280 Y N -0.453 119.850 120.300 0.005 0.000 2.181 280 Y HA -0.239 4.306 4.550 -0.008 0.000 0.288 280 Y C 2.659 178.506 175.900 -0.088 0.000 1.146 280 Y CA 1.014 59.147 58.100 0.055 0.000 1.164 280 Y CB -0.485 38.153 38.460 0.297 0.000 0.982 280 Y HN 0.276 nan 8.280 nan 0.000 0.515 281 A N 0.086 122.914 122.820 0.014 0.000 1.877 281 A HA -0.286 4.029 4.320 -0.008 0.000 0.216 281 A C 2.013 179.397 177.584 -0.332 0.000 1.186 281 A CA 1.985 53.921 52.037 -0.167 0.000 0.620 281 A CB -0.767 17.973 19.000 -0.434 0.000 0.822 281 A HN 0.537 nan 8.150 nan 0.000 0.443 282 Q N -0.891 118.625 119.800 -0.474 0.000 2.061 282 Q HA -0.208 4.127 4.340 -0.008 0.000 0.204 282 Q C 2.332 178.107 176.000 -0.375 0.000 0.984 282 Q CA 1.561 57.161 55.803 -0.338 0.000 0.846 282 Q CB -0.215 28.337 28.738 -0.310 0.000 0.902 282 Q HN 0.602 nan 8.270 nan 0.000 0.421 283 Q N 0.428 119.782 119.800 -0.744 0.000 2.119 283 Q HA -0.185 4.150 4.340 -0.008 0.000 0.201 283 Q C 1.926 177.419 176.000 -0.846 0.000 0.972 283 Q CA 1.335 56.481 55.803 -1.095 0.000 0.847 283 Q CB -0.154 27.220 28.738 -2.272 0.000 0.903 283 Q HN 0.486 nan 8.270 nan 0.000 0.433 284 Q N 0.209 119.696 119.800 -0.521 0.000 2.123 284 Q HA -0.057 4.278 4.340 -0.008 0.000 0.199 284 Q C 2.071 178.185 176.000 0.190 0.000 0.966 284 Q CA 0.535 56.423 55.803 0.142 0.000 0.845 284 Q CB 0.014 29.020 28.738 0.448 0.000 0.907 284 Q HN 0.318 nan 8.270 nan 0.000 0.439 285 L N 0.816 122.093 121.223 0.089 0.000 2.046 285 L HA -0.197 4.139 4.340 -0.008 0.000 0.208 285 L C 2.036 178.896 176.870 -0.018 0.000 1.077 285 L CA 1.866 56.737 54.840 0.051 0.000 0.747 285 L CB -0.456 41.697 42.059 0.157 0.000 0.896 285 L HN 0.387 nan 8.230 nan 0.000 0.432 286 N N 0.034 118.710 118.700 -0.040 0.000 2.166 286 N HA -0.250 4.485 4.740 -0.008 0.000 0.186 286 N C 1.758 177.334 175.510 0.110 0.000 1.019 286 N CA 1.425 54.469 53.050 -0.010 0.000 0.856 286 N CB -0.219 38.234 38.487 -0.056 0.000 0.993 286 N HN 0.280 nan 8.380 nan 0.000 0.426 287 L N 0.064 121.374 121.223 0.144 0.000 2.046 287 L HA 0.018 4.354 4.340 -0.008 0.000 0.208 287 L C 2.013 179.036 176.870 0.256 0.000 1.077 287 L CA 1.285 56.311 54.840 0.310 0.000 0.747 287 L CB -1.083 41.339 42.059 0.606 0.000 0.896 287 L HN 0.323 nan 8.230 nan 0.000 0.432 288 L N 0.377 121.534 121.223 -0.110 0.000 1.990 288 L HA -0.264 4.071 4.340 -0.008 0.000 0.213 288 L C 2.266 179.083 176.870 -0.088 0.000 1.072 288 L CA 1.994 56.532 54.840 -0.502 0.000 0.755 288 L CB -1.141 40.470 42.059 -0.747 0.000 0.889 288 L HN 0.407 nan 8.230 nan 0.000 0.432 289 N N -0.825 117.832 118.700 -0.073 0.000 2.149 289 N HA -0.235 4.500 4.740 -0.008 0.000 0.188 289 N C 1.806 177.271 175.510 -0.076 0.000 1.019 289 N CA 1.766 54.770 53.050 -0.077 0.000 0.857 289 N CB -0.608 37.798 38.487 -0.135 0.000 0.997 289 N HN 0.602 nan 8.380 nan 0.000 0.426 290 H N -1.043 118.003 119.070 -0.040 0.000 2.456 290 H HA -0.004 4.548 4.556 -0.008 0.000 0.296 290 H C 1.330 176.592 175.328 -0.111 0.000 1.079 290 H CA 1.150 57.138 56.048 -0.100 0.000 1.322 290 H CB -0.044 29.614 29.762 -0.173 0.000 1.388 290 H HN 0.174 nan 8.280 nan 0.000 0.538 291 F N -0.782 119.229 119.950 0.101 0.000 2.270 291 F HA -0.072 4.451 4.527 -0.007 0.000 0.295 291 F C 2.584 178.407 175.800 0.038 0.000 1.087 291 F CA 1.434 59.445 58.000 0.019 0.000 1.365 291 F CB -0.153 38.840 39.000 -0.012 0.000 1.056 291 F HN 0.177 nan 8.300 nan 0.000 0.506 292 T N -3.590 111.114 114.554 0.249 0.000 3.014 292 T HA 0.124 4.470 4.350 -0.008 0.000 0.250 292 T C 0.766 175.610 174.700 0.240 0.000 1.060 292 T CA -0.030 62.208 62.100 0.229 0.000 1.040 292 T CB 0.054 68.990 68.868 0.113 0.000 0.971 292 T HN -0.145 nan 8.240 nan 0.000 0.497 293 Q N 0.510 120.347 119.800 0.062 0.000 2.230 293 Q HA 0.681 5.017 4.340 -0.008 0.000 0.253 293 Q C 1.295 176.933 176.000 -0.604 0.000 0.919 293 Q CA 0.055 55.747 55.803 -0.185 0.000 0.908 293 Q CB 1.664 30.283 28.738 -0.199 0.000 1.245 293 Q HN 0.302 nan 8.270 nan 0.000 0.437 294 A N 3.194 125.439 122.820 -0.958 0.000 1.927 294 A HA -0.263 4.053 4.320 -0.008 0.000 0.220 294 A C 1.334 178.512 177.584 -0.676 0.000 1.185 294 A CA 2.139 53.368 52.037 -1.348 0.000 0.639 294 A CB -0.217 18.345 19.000 -0.729 0.000 0.820 294 A HN 0.758 nan 8.150 nan 0.000 0.451 295 E N 0.323 120.284 120.200 -0.398 0.000 2.511 295 E HA 0.264 4.609 4.350 -0.008 0.000 0.196 295 E C 1.056 177.542 176.600 -0.190 0.000 1.066 295 E CA 0.313 56.572 56.400 -0.235 0.000 0.871 295 E CB -0.524 29.057 29.700 -0.197 0.000 0.863 295 E HN 0.496 nan 8.360 nan 0.000 0.520 296 G N 0.810 109.487 108.800 -0.205 0.000 2.483 296 G HA2 0.019 3.975 3.960 -0.008 0.000 0.248 296 G HA3 0.019 3.975 3.960 -0.008 0.000 0.248 296 G C -0.093 174.870 174.900 0.104 0.000 1.248 296 G CA -0.546 44.486 45.100 -0.113 0.000 0.838 296 G HN -0.105 nan 8.290 nan 0.000 0.566 297 D N 0.433 121.041 120.400 0.347 0.000 2.350 297 D HA -0.052 4.584 4.640 -0.008 0.000 0.216 297 D C 1.819 178.074 176.300 -0.076 0.000 0.968 297 D CA 0.823 54.871 54.000 0.082 0.000 0.894 297 D CB 0.230 41.004 40.800 -0.043 0.000 0.909 297 D HN 0.291 nan 8.370 nan 0.000 0.520 298 L N -0.773 120.390 121.223 -0.100 0.000 3.135 298 L HA 0.212 4.548 4.340 -0.008 0.000 0.279 298 L C 0.173 176.993 176.870 -0.083 0.000 1.200 298 L CA -0.661 53.998 54.840 -0.302 0.000 1.016 298 L CB 0.294 41.843 42.059 -0.850 0.000 1.391 298 L HN -0.157 nan 8.230 nan 0.000 0.588 299 F N 3.124 123.011 119.950 -0.105 0.000 2.579 299 F HA -0.128 4.394 4.527 -0.007 0.000 0.397 299 F C 1.355 177.155 175.800 -0.001 0.000 1.027 299 F CA 0.110 58.087 58.000 -0.038 0.000 1.217 299 F CB 0.543 39.531 39.000 -0.020 0.000 0.986 299 F HN 0.126 nan 8.300 nan 0.000 0.551 300 I N 3.064 123.305 120.570 -0.550 0.000 3.603 300 I HA 0.467 4.633 4.170 -0.008 0.000 0.297 300 I C 0.974 176.754 176.117 -0.561 0.000 1.269 300 I CA 0.470 61.476 61.300 -0.490 0.000 1.361 300 I CB -0.722 36.937 38.000 -0.569 0.000 1.063 300 I HN 0.843 nan 8.210 nan 0.000 0.448 301 G N 1.611 109.564 108.800 -1.411 0.000 2.662 301 G HA2 -0.212 3.743 3.960 -0.008 0.000 0.686 301 G HA3 -0.212 3.743 3.960 -0.008 0.000 0.686 301 G C -0.885 173.912 174.900 -0.172 0.000 1.271 301 G CA -0.176 44.503 45.100 -0.702 0.000 0.816 301 G HN 0.358 nan 8.290 nan 0.000 0.608 302 D N 0.390 120.933 120.400 0.238 0.000 2.587 302 D HA 0.249 4.885 4.640 -0.008 0.000 0.233 302 D C 1.422 177.844 176.300 0.203 0.000 1.213 302 D CA 0.265 54.408 54.000 0.239 0.000 0.827 302 D CB 0.045 41.006 40.800 0.267 0.000 1.006 302 D HN 0.563 nan 8.370 nan 0.000 0.490 303 H N -1.635 117.393 119.070 -0.070 0.000 2.672 303 H HA 0.141 4.693 4.556 -0.008 0.000 0.277 303 H C -0.626 174.552 175.328 -0.250 0.000 1.074 303 H CA -0.326 55.617 56.048 -0.176 0.000 1.173 303 H CB -0.660 28.939 29.762 -0.273 0.000 1.558 303 H HN 0.107 nan 8.280 nan 0.000 0.539 304 Y N 1.616 121.829 120.300 -0.145 0.000 2.409 304 Y HA 0.317 4.863 4.550 -0.008 0.000 0.339 304 Y C 0.565 176.501 175.900 0.061 0.000 1.033 304 Y CA -1.067 57.001 58.100 -0.054 0.000 1.094 304 Y CB 1.943 40.344 38.460 -0.097 0.000 1.210 304 Y HN -0.061 nan 8.280 nan 0.000 0.456 305 K N 3.121 123.703 120.400 0.304 0.000 2.297 305 K HA 0.430 4.746 4.320 -0.008 0.000 0.286 305 K C -1.244 175.542 176.600 0.310 0.000 1.053 305 K CA -0.423 56.005 56.287 0.235 0.000 0.940 305 K CB 0.340 32.985 32.500 0.241 0.000 1.019 305 K HN 0.558 nan 8.250 nan 0.000 0.475 306 I N 5.075 125.742 120.570 0.162 0.000 2.365 306 I HA 0.202 4.367 4.170 -0.008 0.000 0.291 306 I C -0.726 175.387 176.117 -0.006 0.000 1.004 306 I CA -0.110 61.324 61.300 0.223 0.000 1.311 306 I CB 0.607 38.735 38.000 0.213 0.000 1.401 306 I HN 0.475 nan 8.210 nan 0.000 0.491 307 Y N 5.202 125.602 120.300 0.166 0.000 2.536 307 Y HA 0.539 5.085 4.550 -0.007 0.000 0.347 307 Y C -0.694 175.351 175.900 0.241 0.000 1.000 307 Y CA -0.939 57.249 58.100 0.147 0.000 1.051 307 Y CB 1.934 40.433 38.460 0.065 0.000 1.259 307 Y HN 0.408 nan 8.280 nan 0.000 0.468 308 F N 3.288 123.371 119.950 0.221 0.000 2.467 308 F HA 0.532 5.055 4.527 -0.007 0.000 0.336 308 F C -0.651 175.245 175.800 0.161 0.000 1.123 308 F CA -1.004 57.120 58.000 0.207 0.000 0.964 308 F CB 0.815 39.931 39.000 0.194 0.000 1.136 308 F HN 0.166 nan 8.300 nan 0.000 0.447 309 K N 5.301 125.527 120.400 -0.289 0.000 2.473 309 K HA 0.364 4.680 4.320 -0.008 0.000 0.246 309 K C -0.071 176.045 176.600 -0.808 0.000 1.011 309 K CA -0.400 55.632 56.287 -0.425 0.000 0.984 309 K CB 0.952 33.397 32.500 -0.092 0.000 1.250 309 K HN 0.859 nan 8.250 nan 0.000 0.454 310 G N 1.378 109.437 108.800 -1.235 0.000 2.606 310 G HA2 0.025 3.981 3.960 -0.008 0.000 0.252 310 G HA3 0.025 3.981 3.960 -0.008 0.000 0.252 310 G C -0.515 174.249 174.900 -0.227 0.000 1.206 310 G CA -0.263 44.347 45.100 -0.816 0.000 0.861 310 G HN 0.730 nan 8.290 nan 0.000 0.561 311 H N 1.273 120.306 119.070 -0.062 0.000 2.764 311 H HA 0.229 4.780 4.556 -0.008 0.000 0.341 311 H C -1.336 174.007 175.328 0.026 0.000 1.072 311 H CA -1.063 54.996 56.048 0.018 0.000 1.444 311 H CB 1.582 31.410 29.762 0.109 0.000 1.458 311 H HN 0.121 nan 8.280 nan 0.000 0.572 312 P HA -0.166 nan 4.420 nan 0.000 0.217 312 P C 0.369 177.741 177.300 0.121 0.000 1.148 312 P CA 1.647 64.708 63.100 -0.065 0.000 0.828 312 P CB 0.242 31.838 31.700 -0.173 0.000 0.783 313 R N -1.556 119.205 120.500 0.435 0.000 2.393 313 R HA 0.247 4.583 4.340 -0.008 0.000 0.244 313 R C 2.151 178.603 176.300 0.253 0.000 0.920 313 R CA 0.329 56.610 56.100 0.301 0.000 1.076 313 R CB -0.475 29.991 30.300 0.277 0.000 1.119 313 R HN 0.164 nan 8.270 nan 0.000 0.524 314 G N 1.379 110.360 108.800 0.301 0.000 2.450 314 G HA2 -0.104 3.851 3.960 -0.008 0.000 0.220 314 G HA3 -0.104 3.851 3.960 -0.008 0.000 0.220 314 G C 1.036 176.050 174.900 0.191 0.000 1.130 314 G CA 0.745 45.992 45.100 0.246 0.000 0.760 314 G HN 0.498 nan 8.290 nan 0.000 0.557 315 G N 1.004 109.899 108.800 0.158 0.000 2.622 315 G HA2 -0.437 3.519 3.960 -0.008 0.000 0.307 315 G HA3 -0.437 3.519 3.960 -0.008 0.000 0.307 315 G C 1.186 176.176 174.900 0.150 0.000 1.226 315 G CA 1.442 46.617 45.100 0.124 0.000 0.997 315 G HN 0.847 nan 8.290 nan 0.000 0.551 316 E N 0.573 120.854 120.200 0.134 0.000 2.160 316 E HA -0.053 4.292 4.350 -0.008 0.000 0.195 316 E C 2.575 179.299 176.600 0.207 0.000 0.991 316 E CA 1.581 58.072 56.400 0.151 0.000 0.810 316 E CB -0.232 29.539 29.700 0.118 0.000 0.742 316 E HN 0.672 nan 8.360 nan 0.000 0.466 317 I N 1.780 122.477 120.570 0.213 0.000 2.264 317 I HA -0.274 3.891 4.170 -0.008 0.000 0.248 317 I C 1.918 178.251 176.117 0.361 0.000 1.111 317 I CA 1.121 62.584 61.300 0.272 0.000 1.382 317 I CB -0.455 37.720 38.000 0.292 0.000 1.060 317 I HN 0.157 nan 8.210 nan 0.000 0.418 318 N N 0.702 119.622 118.700 0.366 0.000 2.171 318 N HA -0.142 4.593 4.740 -0.008 0.000 0.184 318 N C 1.417 177.146 175.510 0.364 0.000 1.021 318 N CA 1.197 54.541 53.050 0.490 0.000 0.854 318 N CB -0.466 38.270 38.487 0.415 0.000 0.994 318 N HN 0.310 nan 8.380 nan 0.000 0.426 319 D N 0.193 120.749 120.400 0.259 0.000 2.158 319 D HA -0.189 4.446 4.640 -0.008 0.000 0.197 319 D C 1.749 178.137 176.300 0.148 0.000 0.995 319 D CA 0.820 54.928 54.000 0.179 0.000 0.846 319 D CB -0.445 40.446 40.800 0.152 0.000 0.941 319 D HN 0.318 nan 8.370 nan 0.000 0.456 320 Y N 1.076 121.422 120.300 0.077 0.000 2.224 320 Y HA -0.178 4.367 4.550 -0.008 0.000 0.289 320 Y C 2.158 178.043 175.900 -0.023 0.000 1.146 320 Y CA 1.062 59.183 58.100 0.035 0.000 1.182 320 Y CB -0.020 38.473 38.460 0.055 0.000 0.983 320 Y HN -0.100 nan 8.280 nan 0.000 0.524 321 I N -0.351 120.216 120.570 -0.006 0.000 2.233 321 I HA -0.266 3.899 4.170 -0.008 0.000 0.243 321 I C 2.311 178.270 176.117 -0.263 0.000 1.093 321 I CA 1.281 62.434 61.300 -0.245 0.000 1.380 321 I CB -1.366 36.235 38.000 -0.666 0.000 1.067 321 I HN 0.291 nan 8.210 nan 0.000 0.413 322 L N 0.581 121.716 121.223 -0.146 0.000 2.141 322 L HA -0.180 4.155 4.340 -0.008 0.000 0.209 322 L C 2.101 178.918 176.870 -0.089 0.000 1.094 322 L CA 0.982 55.780 54.840 -0.069 0.000 0.763 322 L CB -0.603 41.490 42.059 0.058 0.000 0.908 322 L HN 0.292 nan 8.230 nan 0.000 0.437 323 N N -0.103 118.527 118.700 -0.117 0.000 2.409 323 N HA -0.087 4.649 4.740 -0.008 0.000 0.179 323 N C 1.180 176.571 175.510 -0.197 0.000 1.032 323 N CA 0.862 53.831 53.050 -0.137 0.000 0.898 323 N CB -0.030 38.379 38.487 -0.130 0.000 0.971 323 N HN 0.421 nan 8.380 nan 0.000 0.441 324 N N -0.403 118.128 118.700 -0.281 0.000 2.181 324 N HA 0.150 4.885 4.740 -0.008 0.000 0.207 324 N C 0.082 175.468 175.510 -0.207 0.000 1.182 324 N CA -0.068 52.811 53.050 -0.285 0.000 0.893 324 N CB 1.281 39.486 38.487 -0.470 0.000 1.032 324 N HN 0.041 nan 8.380 nan 0.000 0.513 325 A N 0.990 123.696 122.820 -0.189 0.000 2.246 325 A HA 0.417 4.732 4.320 -0.008 0.000 0.291 325 A C 1.068 178.588 177.584 -0.105 0.000 1.103 325 A CA -0.164 51.783 52.037 -0.150 0.000 0.844 325 A CB 1.601 20.497 19.000 -0.174 0.000 1.136 325 A HN -0.025 nan 8.150 nan 0.000 0.500 326 K N -0.563 119.788 120.400 -0.080 0.000 2.786 326 K HA 0.158 4.473 4.320 -0.008 0.000 0.224 326 K C -0.271 176.302 176.600 -0.045 0.000 1.089 326 K CA -0.043 56.210 56.287 -0.057 0.000 1.162 326 K CB 0.116 32.588 32.500 -0.047 0.000 1.585 326 K HN 0.692 nan 8.250 nan 0.000 0.466 327 N N 1.686 120.366 118.700 -0.033 0.000 3.105 327 N HA 0.213 4.949 4.740 -0.008 0.000 0.256 327 N C -1.241 174.245 175.510 -0.039 0.000 1.174 327 N CA 0.073 53.104 53.050 -0.031 0.000 1.030 327 N CB 0.836 39.315 38.487 -0.014 0.000 1.305 327 N HN 0.256 nan 8.380 nan 0.000 0.509 328 I N 0.135 120.674 120.570 -0.051 0.000 2.582 328 I HA 0.292 4.457 4.170 -0.008 0.000 0.292 328 I C -0.649 175.419 176.117 -0.082 0.000 1.066 328 I CA -0.400 60.866 61.300 -0.056 0.000 1.053 328 I CB 1.992 39.988 38.000 -0.007 0.000 1.241 328 I HN -0.015 nan 8.210 nan 0.000 0.421 329 T N 6.008 120.445 114.554 -0.195 0.000 2.795 329 T HA 0.248 4.593 4.350 -0.008 0.000 0.282 329 T C -0.221 174.499 174.700 0.034 0.000 0.980 329 T CA -0.458 61.528 62.100 -0.190 0.000 1.012 329 T CB 0.617 69.178 68.868 -0.512 0.000 0.936 329 T HN 0.537 nan 8.240 nan 0.000 0.457 330 N N 3.166 121.929 118.700 0.105 0.000 2.499 330 N HA 0.294 5.029 4.740 -0.008 0.000 0.281 330 N C -0.864 174.727 175.510 0.136 0.000 1.098 330 N CA -0.363 52.797 53.050 0.183 0.000 0.979 330 N CB 0.637 39.227 38.487 0.172 0.000 1.121 330 N HN 0.516 nan 8.380 nan 0.000 0.466 331 I N 4.543 125.175 120.570 0.104 0.000 2.328 331 I HA 0.268 4.433 4.170 -0.008 0.000 0.287 331 I C -2.128 173.968 176.117 -0.035 0.000 1.012 331 I CA -2.199 59.117 61.300 0.026 0.000 1.195 331 I CB 1.649 39.654 38.000 0.008 0.000 1.350 331 I HN 0.328 nan 8.210 nan 0.000 0.464 332 P HA -0.147 nan 4.420 nan 0.000 0.255 332 P C 0.723 177.983 177.300 -0.067 0.000 1.151 332 P CA 0.371 63.445 63.100 -0.043 0.000 0.767 332 P CB 0.706 32.373 31.700 -0.055 0.000 0.736 333 A N 5.105 127.881 122.820 -0.074 0.000 1.958 333 A HA -0.300 4.016 4.320 -0.008 0.000 0.221 333 A C 1.950 179.480 177.584 -0.090 0.000 1.178 333 A CA 2.424 54.400 52.037 -0.102 0.000 0.642 333 A CB -1.437 17.531 19.000 -0.053 0.000 0.816 333 A HN 0.707 nan 8.150 nan 0.000 0.453 334 N N 0.063 118.717 118.700 -0.078 0.000 2.205 334 N HA -0.066 4.670 4.740 -0.008 0.000 0.186 334 N C 0.519 175.978 175.510 -0.084 0.000 1.015 334 N CA 1.099 54.087 53.050 -0.103 0.000 0.862 334 N CB -0.822 37.598 38.487 -0.112 0.000 0.986 334 N HN 0.544 nan 8.380 nan 0.000 0.429 335 I N 1.501 122.047 120.570 -0.040 0.000 2.587 335 I HA -0.029 4.137 4.170 -0.008 0.000 0.284 335 I C 0.047 176.173 176.117 0.015 0.000 1.134 335 I CA -0.142 61.171 61.300 0.022 0.000 1.410 335 I CB 0.271 38.306 38.000 0.059 0.000 1.392 335 I HN 0.130 nan 8.210 nan 0.000 0.545 336 S N 5.834 121.573 115.700 0.065 0.000 2.549 336 S HA 0.014 4.480 4.470 -0.008 0.000 0.283 336 S C 0.834 175.447 174.600 0.022 0.000 1.320 336 S CA -0.528 57.713 58.200 0.068 0.000 1.058 336 S CB 0.500 63.797 63.200 0.160 0.000 0.882 336 S HN 0.571 nan 8.310 nan 0.000 0.498 337 F N 3.028 122.899 119.950 -0.131 0.000 2.161 337 F HA -0.149 4.373 4.527 -0.008 0.000 0.300 337 F C 1.794 177.452 175.800 -0.237 0.000 1.089 337 F CA 1.712 59.596 58.000 -0.192 0.000 1.282 337 F CB -0.171 38.677 39.000 -0.254 0.000 1.010 337 F HN 0.609 nan 8.300 nan 0.000 0.485 338 E N -0.191 119.979 120.200 -0.049 0.000 2.265 338 E HA -0.141 4.205 4.350 -0.008 0.000 0.196 338 E C 2.243 178.661 176.600 -0.302 0.000 0.996 338 E CA 1.032 57.260 56.400 -0.286 0.000 0.832 338 E CB -0.449 28.943 29.700 -0.514 0.000 0.756 338 E HN 0.312 nan 8.360 nan 0.000 0.491 339 V N 1.019 120.791 119.914 -0.237 0.000 2.490 339 V HA -0.193 3.922 4.120 -0.008 0.000 0.250 339 V C 1.377 177.143 176.094 -0.547 0.000 1.061 339 V CA 1.003 63.108 62.300 -0.326 0.000 1.064 339 V CB -0.551 31.119 31.823 -0.255 0.000 0.670 339 V HN 0.222 nan 8.190 nan 0.000 0.461 344 G N 1.768 110.464 108.800 -0.174 0.000 2.225 344 G HA2 -0.242 3.714 3.960 -0.008 0.000 0.267 344 G HA3 -0.242 3.714 3.960 -0.008 0.000 0.267 344 G C 0.365 175.199 174.900 -0.109 0.000 1.024 344 G CA 0.556 45.596 45.100 -0.100 0.000 0.784 344 G HN 0.730 nan 8.290 nan 0.000 0.507 345 L N -0.422 120.698 121.223 -0.173 0.000 2.928 345 L HA 0.347 4.683 4.340 -0.008 0.000 0.246 345 L C 0.738 177.492 176.870 -0.194 0.000 1.239 345 L CA -0.887 53.867 54.840 -0.144 0.000 1.035 345 L CB 0.099 42.097 42.059 -0.102 0.000 1.360 345 L HN 0.101 nan 8.230 nan 0.000 0.529 346 L N 2.163 123.273 121.223 -0.189 0.000 2.490 346 L HA 0.171 4.507 4.340 -0.008 0.000 0.274 346 L C -1.323 175.475 176.870 -0.119 0.000 1.201 346 L CA -0.977 53.754 54.840 -0.181 0.000 0.869 346 L CB -0.172 41.816 42.059 -0.119 0.000 1.123 346 L HN 0.003 nan 8.230 nan 0.000 0.484 347 P HA 0.212 nan 4.420 nan 0.000 0.312 347 P C -0.299 177.013 177.300 0.020 0.000 1.308 347 P CA -0.319 62.742 63.100 -0.065 0.000 0.743 347 P CB 0.913 32.544 31.700 -0.115 0.000 1.364 348 D N -1.325 119.133 120.400 0.097 0.000 2.162 348 D HA 0.016 4.651 4.640 -0.008 0.000 0.205 348 D C 0.335 176.712 176.300 0.129 0.000 0.964 348 D CA 1.415 55.507 54.000 0.154 0.000 0.847 348 D CB 0.125 41.107 40.800 0.304 0.000 0.988 348 D HN 0.132 nan 8.370 nan 0.000 0.480 349 K N 0.377 120.836 120.400 0.099 0.000 2.426 349 K HA 0.575 4.890 4.320 -0.008 0.000 0.251 349 K C -1.298 175.316 176.600 0.023 0.000 0.941 349 K CA -0.772 55.576 56.287 0.102 0.000 0.808 349 K CB 3.061 35.598 32.500 0.063 0.000 1.265 349 K HN -0.212 nan 8.250 nan 0.000 0.432 350 V N 0.515 120.442 119.914 0.020 0.000 2.638 350 V HA 0.785 4.901 4.120 -0.008 0.000 0.306 350 V C 0.009 176.124 176.094 0.034 0.000 1.052 350 V CA -0.849 61.356 62.300 -0.158 0.000 0.885 350 V CB 2.050 33.797 31.823 -0.125 0.000 0.999 350 V HN 0.907 nan 8.190 nan 0.000 0.424 351 G N 1.334 110.032 108.800 -0.170 0.000 2.696 351 G HA2 0.887 4.842 3.960 -0.008 0.000 0.295 351 G HA3 0.887 4.842 3.960 -0.008 0.000 0.295 351 G C -0.389 174.442 174.900 -0.116 0.000 1.398 351 G CA 0.137 45.258 45.100 0.035 0.000 0.920 351 G HN 1.379 nan 8.290 nan 0.000 0.492 352 G N -1.439 107.400 108.800 0.066 0.000 2.373 352 G HA2 0.452 4.407 3.960 -0.008 0.000 0.250 352 G HA3 0.452 4.407 3.960 -0.008 0.000 0.250 352 G C -1.246 173.593 174.900 -0.101 0.000 1.304 352 G CA 0.087 45.155 45.100 -0.054 0.000 0.948 352 G HN 1.307 nan 8.290 nan 0.000 0.474 353 V N 1.852 121.658 119.914 -0.180 0.000 2.649 353 V HA 0.537 4.653 4.120 -0.008 0.000 0.292 353 V C 1.412 177.278 176.094 -0.380 0.000 1.055 353 V CA 0.221 62.338 62.300 -0.305 0.000 1.023 353 V CB 0.979 32.627 31.823 -0.292 0.000 0.992 353 V HN 1.838 nan 8.190 nan 0.000 0.480 354 A N 4.205 126.597 122.820 -0.713 0.000 2.591 354 A HA 0.368 4.683 4.320 -0.008 0.000 0.244 354 A C 0.494 177.968 177.584 -0.184 0.000 1.031 354 A CA 1.080 52.639 52.037 -0.796 0.000 0.767 354 A CB -0.067 18.032 19.000 -1.502 0.000 0.942 354 A HN 1.083 nan 8.150 nan 0.000 0.514 355 S N 1.296 117.077 115.700 0.135 0.000 2.547 355 S HA 0.442 4.908 4.470 -0.008 0.000 0.270 355 S C 0.971 175.839 174.600 0.446 0.000 1.150 355 S CA 0.091 58.484 58.200 0.322 0.000 0.850 355 S CB 1.280 64.588 63.200 0.181 0.000 1.118 355 S HN 0.840 nan 8.310 nan 0.000 0.461 356 S N 2.331 118.234 115.700 0.339 0.000 2.420 356 S HA -0.109 4.357 4.470 -0.008 0.000 0.237 356 S C 1.941 176.673 174.600 0.221 0.000 1.023 356 S CA 1.557 59.889 58.200 0.219 0.000 0.991 356 S CB -0.629 62.609 63.200 0.063 0.000 0.792 356 S HN 0.742 nan 8.310 nan 0.000 0.488 357 L N -0.869 120.366 121.223 0.020 0.000 2.275 357 L HA -0.009 4.327 4.340 -0.008 0.000 0.215 357 L C 1.482 178.148 176.870 -0.341 0.000 1.119 357 L CA 1.790 56.477 54.840 -0.254 0.000 0.790 357 L CB -1.585 40.119 42.059 -0.592 0.000 0.919 357 L HN 0.259 nan 8.230 nan 0.000 0.443 358 Y N -0.385 119.866 120.300 -0.082 0.000 2.509 358 Y HA -0.022 4.524 4.550 -0.007 0.000 0.293 358 Y C 2.217 178.086 175.900 -0.051 0.000 1.133 358 Y CA 1.020 59.041 58.100 -0.133 0.000 1.283 358 Y CB -0.494 37.837 38.460 -0.215 0.000 1.001 358 Y HN 0.047 nan 8.280 nan 0.000 0.555 359 F N -0.857 119.114 119.950 0.034 0.000 2.325 359 F HA -0.174 4.349 4.527 -0.007 0.000 0.299 359 F C 2.246 178.067 175.800 0.035 0.000 1.090 359 F CA 1.153 59.172 58.000 0.031 0.000 1.392 359 F CB -0.088 38.926 39.000 0.023 0.000 1.053 359 F HN 0.017 nan 8.300 nan 0.000 0.521 360 S N -1.021 114.773 115.700 0.157 0.000 2.559 360 S HA 0.185 4.651 4.470 -0.008 0.000 0.226 360 S C 0.296 174.845 174.600 -0.085 0.000 1.000 360 S CA -0.431 57.790 58.200 0.035 0.000 0.948 360 S CB -0.120 62.993 63.200 -0.145 0.000 0.870 360 S HN 0.097 nan 8.310 nan 0.000 0.497 361 L N 3.587 124.761 121.223 -0.081 0.000 2.360 361 L HA 0.455 4.791 4.340 -0.008 0.000 0.276 361 L C -2.672 174.189 176.870 -0.015 0.000 1.121 361 L CA -1.500 53.294 54.840 -0.078 0.000 0.845 361 L CB 0.550 42.510 42.059 -0.165 0.000 1.143 361 L HN 0.027 nan 8.230 nan 0.000 0.452 362 P HA 0.003 nan 4.420 nan 0.000 0.262 362 P C 0.254 177.570 177.300 0.027 0.000 1.182 362 P CA 0.056 63.168 63.100 0.020 0.000 0.761 362 P CB 0.570 32.282 31.700 0.020 0.000 0.795 363 K N 4.046 124.463 120.400 0.028 0.000 2.089 363 K HA -0.220 4.095 4.320 -0.008 0.000 0.210 363 K C 1.616 178.237 176.600 0.034 0.000 1.048 363 K CA 1.765 58.067 56.287 0.025 0.000 0.926 363 K CB -0.318 32.194 32.500 0.020 0.000 0.714 363 K HN 0.535 nan 8.250 nan 0.000 0.448 364 E N 0.188 120.413 120.200 0.041 0.000 2.418 364 E HA -0.163 4.182 4.350 -0.008 0.000 0.197 364 E C 0.746 177.386 176.600 0.066 0.000 1.026 364 E CA 0.950 57.381 56.400 0.052 0.000 0.862 364 E CB -0.085 29.646 29.700 0.052 0.000 0.799 364 E HN 0.325 nan 8.360 nan 0.000 0.518 365 K N 0.697 121.134 120.400 0.062 0.000 2.404 365 K HA 0.266 4.581 4.320 -0.008 0.000 0.194 365 K C 0.519 177.172 176.600 0.089 0.000 1.023 365 K CA -0.086 56.245 56.287 0.072 0.000 1.094 365 K CB 0.396 32.928 32.500 0.055 0.000 0.841 365 K HN 0.124 nan 8.250 nan 0.000 0.523 366 I N 1.223 121.846 120.570 0.088 0.000 2.379 366 I HA -0.050 4.115 4.170 -0.008 0.000 0.290 366 I C 1.441 177.629 176.117 0.118 0.000 1.063 366 I CA -0.093 61.270 61.300 0.106 0.000 1.351 366 I CB 1.497 39.522 38.000 0.042 0.000 1.410 366 I HN 0.043 nan 8.210 nan 0.000 0.505 367 S N 5.017 120.835 115.700 0.196 0.000 2.339 367 S HA 0.021 4.486 4.470 -0.008 0.000 0.213 367 S C 0.228 175.024 174.600 0.328 0.000 1.033 367 S CA 0.924 59.290 58.200 0.276 0.000 0.950 367 S CB 0.112 63.561 63.200 0.415 0.000 0.893 367 S HN 0.739 nan 8.310 nan 0.000 0.492 368 H N -1.152 118.072 119.070 0.257 0.000 3.123 368 H HA 0.500 5.052 4.556 -0.007 0.000 0.346 368 H C -1.679 173.671 175.328 0.038 0.000 1.138 368 H CA -0.494 55.644 56.048 0.151 0.000 1.273 368 H CB 1.024 30.888 29.762 0.170 0.000 1.926 368 H HN 0.238 nan 8.280 nan 0.000 0.524 369 I N 5.128 125.467 120.570 -0.385 0.000 2.378 369 I HA 0.324 4.490 4.170 -0.008 0.000 0.291 369 I C -0.636 175.223 176.117 -0.430 0.000 0.992 369 I CA -0.686 60.276 61.300 -0.564 0.000 1.154 369 I CB 1.244 38.703 38.000 -0.901 0.000 1.315 369 I HN 0.326 nan 8.210 nan 0.000 0.448 370 I N 6.107 126.438 120.570 -0.398 0.000 2.493 370 I HA 0.441 4.606 4.170 -0.008 0.000 0.298 370 I C -0.483 175.275 176.117 -0.599 0.000 0.998 370 I CA -0.140 61.001 61.300 -0.265 0.000 1.137 370 I CB 1.419 39.436 38.000 0.028 0.000 1.310 370 I HN 0.208 nan 8.210 nan 0.000 0.445 371 F N 2.196 121.937 119.950 -0.348 0.000 2.483 371 F HA 0.663 5.185 4.527 -0.008 0.000 0.329 371 F C 0.894 176.555 175.800 -0.232 0.000 1.064 371 F CA -0.653 57.155 58.000 -0.319 0.000 0.986 371 F CB 1.463 40.279 39.000 -0.307 0.000 1.218 371 F HN 0.485 nan 8.300 nan 0.000 0.484 386 N N 1.371 120.073 118.700 0.003 0.000 2.430 386 N HA 0.326 5.061 4.740 -0.008 0.000 0.290 386 N C -2.300 173.230 175.510 0.034 0.000 1.063 386 N CA -1.397 51.667 53.050 0.024 0.000 0.883 386 N CB 2.481 40.992 38.487 0.040 0.000 1.465 386 N HN 0.020 nan 8.380 nan 0.000 0.493 387 P HA -0.099 nan 4.420 nan 0.000 0.220 387 P C 1.310 178.719 177.300 0.183 0.000 1.152 387 P CA 0.864 64.019 63.100 0.091 0.000 0.812 387 P CB 0.295 32.033 31.700 0.063 0.000 0.792 388 Y N 0.769 121.109 120.300 0.067 0.000 2.181 388 Y HA -0.192 4.353 4.550 -0.007 0.000 0.288 388 Y C 2.292 178.250 175.900 0.098 0.000 1.146 388 Y CA 0.582 58.768 58.100 0.144 0.000 1.164 388 Y CB -0.151 38.445 38.460 0.228 0.000 0.982 388 Y HN -0.271 nan 8.280 nan 0.000 0.515 389 V N 0.583 120.508 119.914 0.018 0.000 2.295 389 V HA -0.328 3.787 4.120 -0.008 0.000 0.246 389 V C 2.070 178.121 176.094 -0.070 0.000 1.049 389 V CA 2.105 64.232 62.300 -0.288 0.000 1.024 389 V CB -0.543 30.956 31.823 -0.540 0.000 0.648 389 V HN 0.348 nan 8.190 nan 0.000 0.447 390 K N -0.309 120.093 120.400 0.004 0.000 2.044 390 K HA -0.139 4.177 4.320 -0.008 0.000 0.210 390 K C 1.093 177.765 176.600 0.119 0.000 1.049 390 K CA 0.986 57.302 56.287 0.049 0.000 0.927 390 K CB -0.422 32.115 32.500 0.062 0.000 0.713 390 K HN 0.299 nan 8.250 nan 0.000 0.443 394 R N 0.730 121.252 120.500 0.036 0.000 2.075 394 R HA 0.022 4.358 4.340 -0.008 0.000 0.232 394 R C 1.142 177.464 176.300 0.038 0.000 1.126 394 R CA 1.268 57.399 56.100 0.051 0.000 0.963 394 R CB 0.068 30.439 30.300 0.118 0.000 0.858 394 R HN 0.126 nan 8.270 nan 0.000 0.435 395 L N -0.090 121.155 121.223 0.037 0.000 2.478 395 L HA 0.110 4.445 4.340 -0.008 0.000 0.223 395 L C 1.383 178.236 176.870 -0.028 0.000 1.140 395 L CA 1.692 56.536 54.840 0.006 0.000 0.842 395 L CB -0.760 41.264 42.059 -0.058 0.000 0.953 395 L HN 0.602 nan 8.230 nan 0.000 0.452 396 G N -0.393 108.384 108.800 -0.037 0.000 2.148 396 G HA2 -0.321 3.634 3.960 -0.008 0.000 0.254 396 G HA3 -0.321 3.634 3.960 -0.008 0.000 0.254 396 G C 1.206 176.065 174.900 -0.068 0.000 0.981 396 G CA 0.586 45.662 45.100 -0.041 0.000 0.670 396 G HN 0.400 nan 8.290 nan 0.000 0.528 397 I N 0.455 120.958 120.570 -0.113 0.000 2.353 397 I HA 0.111 4.277 4.170 -0.008 0.000 0.248 397 I C 1.719 177.746 176.117 -0.150 0.000 1.119 397 I CA 1.485 62.694 61.300 -0.151 0.000 1.417 397 I CB -0.133 37.707 38.000 -0.266 0.000 1.078 397 I HN 0.550 nan 8.210 nan 0.000 0.421 398 I N -1.709 118.781 120.570 -0.135 0.000 2.797 398 I HA 0.468 4.634 4.170 -0.008 0.000 0.307 398 I C -0.798 175.267 176.117 -0.088 0.000 1.033 398 I CA -1.062 60.162 61.300 -0.127 0.000 1.071 398 I CB 1.664 39.594 38.000 -0.117 0.000 1.255 398 I HN -0.109 nan 8.210 nan 0.000 0.445 399 D N 2.239 122.592 120.400 -0.079 0.000 2.539 399 D HA 0.210 4.846 4.640 -0.008 0.000 0.280 399 D C 0.495 176.765 176.300 -0.050 0.000 1.208 399 D CA -0.304 53.664 54.000 -0.052 0.000 1.088 399 D CB 0.415 41.193 40.800 -0.037 0.000 1.149 399 D HN 0.501 nan 8.370 nan 0.000 0.596 400 E N -0.503 119.677 120.200 -0.034 0.000 2.427 400 E HA -0.062 4.284 4.350 -0.008 0.000 0.196 400 E C 1.324 177.906 176.600 -0.030 0.000 1.028 400 E CA 0.102 56.484 56.400 -0.031 0.000 0.864 400 E CB -0.314 29.373 29.700 -0.020 0.000 0.813 400 E HN 0.433 nan 8.360 nan 0.000 0.514 401 S N 0.472 116.157 115.700 -0.025 0.000 3.058 401 S HA -0.216 4.249 4.470 -0.008 0.000 0.527 401 S C 0.618 175.206 174.600 -0.020 0.000 1.012 401 S CA 1.180 59.373 58.200 -0.013 0.000 3.254 401 S CB 0.183 63.381 63.200 -0.003 0.000 2.205 401 S HN 0.172 nan 8.310 nan 0.000 0.334 402 Q N -0.088 119.700 119.800 -0.021 0.000 2.380 402 Q HA 0.366 4.702 4.340 -0.008 0.000 0.245 402 Q C -1.598 174.370 176.000 -0.054 0.000 0.893 402 Q CA -0.291 55.494 55.803 -0.031 0.000 0.922 402 Q CB 1.690 30.424 28.738 -0.005 0.000 1.432 402 Q HN 0.476 nan 8.270 nan 0.000 0.434 403 V N 5.041 124.868 119.914 -0.143 0.000 2.673 403 V HA 0.144 4.259 4.120 -0.008 0.000 0.303 403 V C 0.711 176.645 176.094 -0.266 0.000 1.046 403 V CA 0.416 62.544 62.300 -0.285 0.000 1.126 403 V CB 0.424 31.866 31.823 -0.636 0.000 0.934 403 V HN 0.568 nan 8.190 nan 0.000 0.487 404 I N 5.918 126.394 120.570 -0.157 0.000 2.315 404 I HA 0.363 4.529 4.170 -0.008 0.000 0.291 404 I C -0.330 175.700 176.117 -0.145 0.000 1.006 404 I CA 0.026 61.277 61.300 -0.082 0.000 1.265 404 I CB 0.660 38.667 38.000 0.012 0.000 1.387 404 I HN 0.387 nan 8.210 nan 0.000 0.475 405 F N 4.243 124.266 119.950 0.122 0.000 2.399 405 F HA 0.251 4.773 4.527 -0.008 0.000 0.328 405 F C 1.286 177.222 175.800 0.225 0.000 1.084 405 F CA -0.220 57.873 58.000 0.155 0.000 1.053 405 F CB 0.711 39.785 39.000 0.122 0.000 1.209 405 F HN 0.554 nan 8.300 nan 0.000 0.502 406 W N 1.162 122.610 121.300 0.247 0.000 2.287 406 W HA -0.389 4.267 4.660 -0.007 0.000 0.341 406 W C 1.729 178.292 176.519 0.074 0.000 1.361 406 W CA 1.639 59.042 57.345 0.097 0.000 1.241 406 W CB -0.081 29.427 29.460 0.081 0.000 1.120 406 W HN 0.643 nan 8.180 nan 0.000 0.468 407 D N -0.760 119.890 120.400 0.417 0.000 2.371 407 D HA -0.103 4.532 4.640 -0.008 0.000 0.234 407 D C 1.347 177.739 176.300 0.153 0.000 1.049 407 D CA 1.082 55.218 54.000 0.226 0.000 0.907 407 D CB -0.722 40.224 40.800 0.244 0.000 0.891 407 D HN 0.036 nan 8.370 nan 0.000 0.531 408 S N -0.701 115.096 115.700 0.161 0.000 2.539 408 S HA 0.181 4.646 4.470 -0.008 0.000 0.221 408 S C 0.345 174.957 174.600 0.021 0.000 0.987 408 S CA -0.725 57.533 58.200 0.097 0.000 0.929 408 S CB -0.302 62.974 63.200 0.128 0.000 0.832 408 S HN 0.168 nan 8.310 nan 0.000 0.492 409 L N 3.073 124.286 121.223 -0.017 0.000 2.282 409 L HA 0.495 4.830 4.340 -0.008 0.000 0.288 409 L C 0.000 176.880 176.870 0.016 0.000 1.033 409 L CA -0.995 53.754 54.840 -0.151 0.000 0.807 409 L CB 1.357 43.157 42.059 -0.431 0.000 1.209 409 L HN 0.181 nan 8.230 nan 0.000 0.423 410 K N 0.995 121.456 120.400 0.102 0.000 2.319 410 K HA 0.129 4.445 4.320 -0.008 0.000 0.265 410 K C -0.077 176.613 176.600 0.151 0.000 1.000 410 K CA -0.543 55.812 56.287 0.113 0.000 0.943 410 K CB 0.663 33.213 32.500 0.084 0.000 0.950 410 K HN 0.265 nan 8.250 nan 0.000 0.485 411 E N 2.609 122.842 120.200 0.055 0.000 2.271 411 E HA 0.031 4.376 4.350 -0.008 0.000 0.255 411 E C -0.724 175.864 176.600 -0.021 0.000 1.177 411 E CA 0.247 56.655 56.400 0.014 0.000 0.946 411 E CB -0.298 29.399 29.700 -0.004 0.000 1.009 411 E HN 0.508 nan 8.360 nan 0.000 0.451 412 L N 3.315 124.497 121.223 -0.068 0.000 2.452 412 L HA 0.438 4.773 4.340 -0.008 0.000 0.267 412 L C 1.172 177.982 176.870 -0.100 0.000 1.188 412 L CA 0.625 55.381 54.840 -0.140 0.000 0.821 412 L CB 0.410 42.302 42.059 -0.279 0.000 1.102 412 L HN 0.827 nan 8.230 nan 0.000 0.470 413 G N 0.000 108.741 108.800 -0.098 0.000 5.446 413 G HA2 0.000 3.955 3.960 -0.008 0.000 0.244 413 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 413 G CA 0.000 45.054 45.100 -0.077 0.000 0.502 413 G HN 0.000 nan 8.290 nan 0.000 0.925