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 2iib_1_A DATA FIRST_RESID 25 DATA SEQUENCE MKTITLYLDP ASLPALNQLM DFTQNNEDKT HPRIFGLSRF KIPDNIITQY DATA SEQUENCE QNIHFVELKD NRPTEALFTI LDQYPGNIEL NIHLNIAHSV QLIRPILAYR DATA SEQUENCE FKHLDRVSIQ QLNLYDNGSM EYVDLEKEEN KDISAEIKQA EKQLSHYLLT DATA SEQUENCE GKIKFDNPTI ARYVWQSAFP VKYHFLSTDY FEKAEFLQPL KEYLAENYQK DATA SEQUENCE MDWTAYQQLT PEQQAFYLTL VGFNDEVKQS LEVQQAKFIF TGTTTWEGNT DATA SEQUENCE DVREYYAQQQ LNLLNHFTQA EGDLFIGDHY KIYFKGHPRG GEINDYILNN DATA SEQUENCE AKNITNIPAN ISFEVLMMTG LLPDKVGGVA SSLYFSLPKE KISHIIFTSX DATA SEQUENCE XXXXXXXXXX NNPYVKVMRR LGIIDESQVI FWDSLKQL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 25 M C 0.000 176.288 176.300 -0.020 0.000 1.140 25 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 25 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 26 K N 1.046 121.422 120.400 -0.040 0.000 2.427 26 K HA 0.781 5.091 4.320 -0.017 0.000 0.252 26 K C -1.486 175.035 176.600 -0.132 0.000 0.931 26 K CA -0.472 55.767 56.287 -0.080 0.000 0.793 26 K CB 2.402 34.859 32.500 -0.071 0.000 1.211 26 K HN 0.884 nan 8.250 nan 0.000 0.426 27 T N 4.272 118.730 114.554 -0.161 0.000 2.806 27 T HA 0.433 4.773 4.350 -0.017 0.000 0.290 27 T C -0.121 174.347 174.700 -0.387 0.000 0.966 27 T CA -0.357 61.636 62.100 -0.179 0.000 1.060 27 T CB 0.288 69.147 68.868 -0.016 0.000 0.927 27 T HN 0.382 nan 8.240 nan 0.000 0.485 28 I N 2.663 123.031 120.570 -0.337 0.000 2.406 28 I HA 0.286 4.446 4.170 -0.017 0.000 0.290 28 I C 0.262 176.225 176.117 -0.255 0.000 0.999 28 I CA -0.726 60.329 61.300 -0.408 0.000 1.124 28 I CB 1.914 39.630 38.000 -0.474 0.000 1.289 28 I HN 0.473 nan 8.210 nan 0.000 0.441 29 T N 7.268 121.713 114.554 -0.182 0.000 2.767 29 T HA 0.583 4.923 4.350 -0.017 0.000 0.288 29 T C -0.334 174.032 174.700 -0.556 0.000 0.963 29 T CA -0.349 61.567 62.100 -0.307 0.000 1.019 29 T CB 0.723 69.408 68.868 -0.305 0.000 0.923 29 T HN 0.165 nan 8.240 nan 0.000 0.468 30 L N 3.890 124.799 121.223 -0.524 0.000 2.333 30 L HA 0.469 4.799 4.340 -0.017 0.000 0.280 30 L C -1.017 175.558 176.870 -0.491 0.000 1.004 30 L CA -0.695 53.859 54.840 -0.476 0.000 0.820 30 L CB 1.004 42.889 42.059 -0.291 0.000 1.247 30 L HN 0.582 nan 8.230 nan 0.000 0.416 31 Y N 4.512 124.608 120.300 -0.340 0.000 2.478 31 Y HA 0.598 5.137 4.550 -0.017 0.000 0.329 31 Y C -0.469 175.358 175.900 -0.121 0.000 0.967 31 Y CA -0.625 57.308 58.100 -0.277 0.000 1.255 31 Y CB 0.907 39.060 38.460 -0.511 0.000 1.103 31 Y HN 0.328 nan 8.280 nan 0.000 0.497 32 L N 3.797 125.081 121.223 0.101 0.000 2.356 32 L HA 0.622 4.952 4.340 -0.017 0.000 0.277 32 L C -1.102 175.832 176.870 0.107 0.000 0.996 32 L CA -0.629 54.258 54.840 0.077 0.000 0.822 32 L CB 2.074 44.149 42.059 0.027 0.000 1.256 32 L HN 0.453 nan 8.230 nan 0.000 0.413 33 D N 4.074 124.538 120.400 0.107 0.000 2.521 33 D HA 0.185 4.815 4.640 -0.017 0.000 0.195 33 D C -2.331 174.026 176.300 0.095 0.000 1.286 33 D CA -0.731 53.339 54.000 0.117 0.000 0.854 33 D CB 2.558 43.439 40.800 0.134 0.000 1.723 33 D HN 0.110 nan 8.370 nan 0.000 0.550 34 P HA 0.183 nan 4.420 nan 0.000 0.240 34 P C 0.222 177.547 177.300 0.042 0.000 1.190 34 P CA 0.251 63.359 63.100 0.013 0.000 0.781 34 P CB 0.607 32.252 31.700 -0.092 0.000 0.931 35 A N -0.214 122.662 122.820 0.094 0.000 3.687 35 A HA 0.601 4.911 4.320 -0.017 0.000 0.164 35 A C 1.681 179.326 177.584 0.103 0.000 1.564 35 A CA 0.184 52.288 52.037 0.113 0.000 0.896 35 A CB -0.177 18.923 19.000 0.167 0.000 1.731 35 A HN -0.051 nan 8.150 nan 0.000 0.607 36 S N -1.840 113.928 115.700 0.113 0.000 2.811 36 S HA 0.096 4.556 4.470 -0.017 0.000 0.237 36 S C 1.747 176.452 174.600 0.174 0.000 1.038 36 S CA 0.602 58.864 58.200 0.105 0.000 0.881 36 S CB -0.471 62.739 63.200 0.017 0.000 0.815 36 S HN 0.490 nan 8.310 nan 0.000 0.582 37 L N 3.493 124.810 121.223 0.157 0.000 2.046 37 L HA 0.086 4.416 4.340 -0.017 0.000 0.208 37 L C -1.462 175.493 176.870 0.141 0.000 1.077 37 L CA 1.922 56.873 54.840 0.185 0.000 0.747 37 L CB -1.418 40.764 42.059 0.205 0.000 0.896 37 L HN 0.136 nan 8.230 nan 0.000 0.432 38 P HA -0.116 nan 4.420 nan 0.000 0.216 38 P C 1.602 178.835 177.300 -0.111 0.000 1.153 38 P CA 1.947 65.066 63.100 0.031 0.000 0.848 38 P CB -0.204 31.590 31.700 0.156 0.000 0.787 39 A N -0.494 122.351 122.820 0.042 0.000 1.908 39 A HA -0.207 4.103 4.320 -0.017 0.000 0.218 39 A C 2.175 179.699 177.584 -0.100 0.000 1.181 39 A CA 1.669 53.733 52.037 0.045 0.000 0.627 39 A CB -1.738 17.456 19.000 0.324 0.000 0.818 39 A HN 0.177 nan 8.150 nan 0.000 0.445 40 L N 0.387 121.624 121.223 0.023 0.000 2.046 40 L HA -0.171 4.159 4.340 -0.017 0.000 0.208 40 L C 2.023 178.852 176.870 -0.069 0.000 1.077 40 L CA 2.118 56.944 54.840 -0.023 0.000 0.747 40 L CB -0.619 41.545 42.059 0.176 0.000 0.896 40 L HN 0.382 nan 8.230 nan 0.000 0.432 41 N N -0.564 118.037 118.700 -0.166 0.000 2.120 41 N HA -0.218 4.512 4.740 -0.017 0.000 0.188 41 N C 1.769 177.012 175.510 -0.446 0.000 1.024 41 N CA 1.694 54.541 53.050 -0.338 0.000 0.852 41 N CB -0.127 38.027 38.487 -0.554 0.000 1.003 41 N HN 0.605 nan 8.380 nan 0.000 0.424 42 Q N 0.511 119.985 119.800 -0.544 0.000 2.172 42 Q HA 0.038 4.368 4.340 -0.017 0.000 0.200 42 Q C 2.236 177.939 176.000 -0.494 0.000 0.964 42 Q CA 0.599 56.086 55.803 -0.526 0.000 0.855 42 Q CB 0.005 28.482 28.738 -0.435 0.000 0.918 42 Q HN 0.362 nan 8.270 nan 0.000 0.444 43 L N -0.163 120.859 121.223 -0.334 0.000 2.131 43 L HA -0.180 4.150 4.340 -0.017 0.000 0.210 43 L C 2.420 179.337 176.870 0.078 0.000 1.092 43 L CA 0.631 55.368 54.840 -0.173 0.000 0.759 43 L CB -0.290 41.557 42.059 -0.352 0.000 0.903 43 L HN 0.346 nan 8.230 nan 0.000 0.435 44 M N 0.049 119.713 119.600 0.107 0.000 2.132 44 M HA -0.223 4.248 4.480 -0.017 0.000 0.263 44 M C 1.904 178.198 176.300 -0.010 0.000 1.065 44 M CA 1.735 57.081 55.300 0.076 0.000 1.122 44 M CB -0.617 31.951 32.600 -0.053 0.000 1.365 44 M HN 0.185 nan 8.290 nan 0.000 0.411 45 D N -0.880 119.485 120.400 -0.059 0.000 2.104 45 D HA -0.225 4.405 4.640 -0.017 0.000 0.194 45 D C 1.928 178.262 176.300 0.056 0.000 0.994 45 D CA 1.483 55.478 54.000 -0.009 0.000 0.830 45 D CB -0.283 40.520 40.800 0.005 0.000 0.959 45 D HN 0.406 nan 8.370 nan 0.000 0.452 46 F N 1.864 121.694 119.950 -0.201 0.000 2.126 46 F HA -0.188 4.329 4.527 -0.017 0.000 0.299 46 F C 2.400 178.203 175.800 0.004 0.000 1.096 46 F CA 1.728 59.671 58.000 -0.095 0.000 1.255 46 F CB -0.948 37.955 39.000 -0.163 0.000 0.997 46 F HN -0.081 nan 8.300 nan 0.000 0.479 47 T N 0.256 114.759 114.554 -0.085 0.000 2.708 47 T HA -0.231 4.109 4.350 -0.017 0.000 0.266 47 T C 1.860 176.428 174.700 -0.219 0.000 1.037 47 T CA 1.751 63.740 62.100 -0.185 0.000 1.146 47 T CB -0.356 68.583 68.868 0.118 0.000 0.865 47 T HN 0.381 nan 8.240 nan 0.000 0.435 48 Q N 0.900 120.631 119.800 -0.114 0.000 2.181 48 Q HA -0.036 4.294 4.340 -0.017 0.000 0.205 48 Q C 1.134 177.069 176.000 -0.107 0.000 0.980 48 Q CA 1.176 56.916 55.803 -0.105 0.000 0.862 48 Q CB -0.175 28.526 28.738 -0.062 0.000 0.905 48 Q HN 0.539 nan 8.270 nan 0.000 0.429 49 N N 0.201 118.850 118.700 -0.085 0.000 2.320 49 N HA 0.023 4.753 4.740 -0.017 0.000 0.237 49 N C 0.337 175.807 175.510 -0.067 0.000 1.129 49 N CA -0.141 52.874 53.050 -0.059 0.000 0.854 49 N CB 0.188 38.667 38.487 -0.013 0.000 1.083 49 N HN 0.341 nan 8.380 nan 0.000 0.504 50 N N -0.236 118.333 118.700 -0.218 0.000 2.412 50 N HA -0.088 4.642 4.740 -0.017 0.000 0.184 50 N C 1.451 176.902 175.510 -0.097 0.000 1.101 50 N CA 0.217 53.095 53.050 -0.288 0.000 0.881 50 N CB 0.233 38.161 38.487 -0.931 0.000 0.969 50 N HN 0.065 nan 8.380 nan 0.000 0.459 51 E N 1.429 121.565 120.200 -0.107 0.000 2.106 51 E HA -0.155 4.185 4.350 -0.017 0.000 0.192 51 E C -0.155 176.437 176.600 -0.013 0.000 0.984 51 E CA 0.698 57.049 56.400 -0.081 0.000 0.806 51 E CB -0.215 29.435 29.700 -0.082 0.000 0.750 51 E HN 0.285 nan 8.360 nan 0.000 0.458 52 D N 0.275 120.708 120.400 0.055 0.000 2.348 52 D HA -0.022 4.608 4.640 -0.017 0.000 0.259 52 D C 0.165 176.596 176.300 0.219 0.000 1.296 52 D CA 0.071 54.137 54.000 0.111 0.000 0.931 52 D CB 0.538 41.408 40.800 0.117 0.000 1.067 52 D HN -0.044 nan 8.370 nan 0.000 0.503 53 K N 1.712 122.171 120.400 0.098 0.000 2.418 53 K HA -0.001 4.309 4.320 -0.017 0.000 0.195 53 K C 1.565 178.278 176.600 0.189 0.000 1.035 53 K CA 0.502 56.814 56.287 0.042 0.000 1.003 53 K CB 0.061 32.451 32.500 -0.184 0.000 0.793 53 K HN 0.501 nan 8.250 nan 0.000 0.494 54 T N -3.121 111.541 114.554 0.181 0.000 2.985 54 T HA 0.032 4.372 4.350 -0.017 0.000 0.254 54 T C 0.749 175.552 174.700 0.172 0.000 1.021 54 T CA -0.334 61.860 62.100 0.156 0.000 0.957 54 T CB -0.251 68.675 68.868 0.097 0.000 1.047 54 T HN 0.115 nan 8.240 nan 0.000 0.511 55 H N 3.968 123.111 119.070 0.121 0.000 3.107 55 H HA 0.157 4.703 4.556 -0.017 0.000 0.301 55 H C -2.680 172.674 175.328 0.044 0.000 0.981 55 H CA -1.180 54.909 56.048 0.069 0.000 1.443 55 H CB 0.680 30.485 29.762 0.072 0.000 1.479 55 H HN 0.144 nan 8.280 nan 0.000 0.564 56 P HA 0.149 nan 4.420 nan 0.000 0.271 56 P C -0.646 176.560 177.300 -0.157 0.000 1.226 56 P CA 0.322 63.300 63.100 -0.203 0.000 0.765 56 P CB 0.472 31.866 31.700 -0.510 0.000 0.835 57 R N 3.159 123.614 120.500 -0.075 0.000 2.628 57 R HA 0.644 4.974 4.340 -0.017 0.000 0.288 57 R C -0.615 175.524 176.300 -0.268 0.000 0.980 57 R CA -0.718 55.237 56.100 -0.242 0.000 0.891 57 R CB 1.979 32.120 30.300 -0.265 0.000 1.188 57 R HN 0.428 nan 8.270 nan 0.000 0.450 58 I N 3.367 123.679 120.570 -0.431 0.000 2.448 58 I HA 0.301 4.461 4.170 -0.017 0.000 0.281 58 I C -0.945 174.927 176.117 -0.410 0.000 1.027 58 I CA -0.515 60.602 61.300 -0.305 0.000 1.111 58 I CB 1.099 38.964 38.000 -0.225 0.000 1.236 58 I HN 0.392 nan 8.210 nan 0.000 0.452 59 F N 3.891 123.673 119.950 -0.279 0.000 2.404 59 F HA 0.463 4.978 4.527 -0.019 0.000 0.358 59 F C 1.167 176.981 175.800 0.024 0.000 1.120 59 F CA -0.369 57.560 58.000 -0.120 0.000 1.144 59 F CB 1.520 40.408 39.000 -0.186 0.000 1.133 59 F HN 0.490 nan 8.300 nan 0.000 0.495 60 G N 5.709 114.611 108.800 0.170 0.000 4.912 60 G HA2 0.449 4.399 3.960 -0.017 0.000 0.307 60 G HA3 0.449 4.399 3.960 -0.017 0.000 0.307 60 G C -0.671 174.324 174.900 0.157 0.000 1.381 60 G CA -0.316 44.867 45.100 0.139 0.000 1.057 60 G HN 0.511 nan 8.290 nan 0.000 0.593 61 L N 1.190 122.548 121.223 0.226 0.000 2.283 61 L HA 0.237 4.567 4.340 -0.017 0.000 0.281 61 L C 1.400 178.376 176.870 0.177 0.000 1.033 61 L CA -0.573 54.400 54.840 0.222 0.000 0.848 61 L CB 1.481 43.718 42.059 0.297 0.000 1.226 61 L HN 0.153 nan 8.230 nan 0.000 0.429 62 S N 1.505 117.269 115.700 0.106 0.000 2.383 62 S HA -0.110 4.350 4.470 -0.017 0.000 0.229 62 S C 1.767 176.364 174.600 -0.005 0.000 1.030 62 S CA 1.354 59.582 58.200 0.046 0.000 1.002 62 S CB -0.098 63.114 63.200 0.020 0.000 0.829 62 S HN 0.597 nan 8.310 nan 0.000 0.467 63 R N -0.525 119.945 120.500 -0.049 0.000 2.310 63 R HA 0.213 4.543 4.340 -0.017 0.000 0.202 63 R C -0.750 175.254 176.300 -0.492 0.000 0.933 63 R CA 0.285 56.225 56.100 -0.266 0.000 1.054 63 R CB 0.078 30.174 30.300 -0.341 0.000 0.985 63 R HN 0.281 nan 8.270 nan 0.000 0.489 64 F N 0.715 120.651 119.950 -0.023 0.000 2.520 64 F HA 0.338 4.865 4.527 0.001 0.000 0.322 64 F C 0.089 175.844 175.800 -0.075 0.000 1.103 64 F CA -1.113 56.855 58.000 -0.054 0.000 0.926 64 F CB 1.730 40.696 39.000 -0.057 0.000 1.154 64 F HN -0.354 nan 8.300 nan 0.000 0.453 65 K N 5.015 125.469 120.400 0.091 0.000 2.389 65 K HA 0.414 4.724 4.320 -0.017 0.000 0.261 65 K C -0.873 175.677 176.600 -0.083 0.000 1.014 65 K CA -0.581 55.676 56.287 -0.050 0.000 0.920 65 K CB 0.526 32.973 32.500 -0.089 0.000 1.149 65 K HN 0.476 nan 8.250 nan 0.000 0.444 66 I N 6.109 126.583 120.570 -0.160 0.000 2.662 66 I HA 0.068 4.228 4.170 -0.017 0.000 0.285 66 I C -1.967 174.048 176.117 -0.170 0.000 1.161 66 I CA -2.330 58.857 61.300 -0.188 0.000 1.415 66 I CB -0.039 37.825 38.000 -0.225 0.000 1.385 66 I HN 0.474 nan 8.210 nan 0.000 0.552 67 P HA 0.045 nan 4.420 nan 0.000 0.266 67 P C 0.447 177.700 177.300 -0.078 0.000 1.195 67 P CA -0.045 62.989 63.100 -0.109 0.000 0.768 67 P CB 0.737 32.371 31.700 -0.110 0.000 0.838 68 D N 1.555 121.915 120.400 -0.067 0.000 2.182 68 D HA -0.167 4.463 4.640 -0.017 0.000 0.201 68 D C 1.537 177.844 176.300 0.011 0.000 0.986 68 D CA 1.186 55.166 54.000 -0.034 0.000 0.847 68 D CB -0.466 40.310 40.800 -0.039 0.000 0.942 68 D HN 0.513 nan 8.370 nan 0.000 0.467 69 N N 0.715 119.416 118.700 0.002 0.000 2.520 69 N HA -0.129 4.601 4.740 -0.017 0.000 0.185 69 N C 1.719 177.271 175.510 0.070 0.000 1.068 69 N CA 0.468 53.534 53.050 0.026 0.000 0.911 69 N CB -0.143 38.348 38.487 0.006 0.000 0.961 69 N HN 0.287 nan 8.380 nan 0.000 0.446 70 I N 0.454 121.068 120.570 0.072 0.000 2.556 70 I HA 0.003 4.163 4.170 -0.017 0.000 0.251 70 I C 2.171 178.500 176.117 0.353 0.000 1.105 70 I CA 0.166 61.581 61.300 0.191 0.000 1.436 70 I CB -0.012 37.995 38.000 0.012 0.000 1.139 70 I HN -0.073 nan 8.210 nan 0.000 0.438 71 I N 0.688 121.394 120.570 0.227 0.000 2.194 71 I HA -0.355 3.805 4.170 -0.017 0.000 0.246 71 I C 2.499 178.783 176.117 0.278 0.000 1.093 71 I CA 1.663 63.126 61.300 0.272 0.000 1.355 71 I CB -0.648 37.465 38.000 0.189 0.000 1.046 71 I HN 0.213 nan 8.210 nan 0.000 0.413 72 T N 0.054 114.718 114.554 0.182 0.000 2.849 72 T HA -0.219 4.121 4.350 -0.017 0.000 0.270 72 T C 1.713 176.480 174.700 0.112 0.000 1.066 72 T CA 1.348 63.522 62.100 0.125 0.000 1.130 72 T CB -0.178 68.735 68.868 0.076 0.000 0.864 72 T HN 0.464 nan 8.240 nan 0.000 0.481 73 Q N -1.006 118.883 119.800 0.148 0.000 2.451 73 Q HA 0.094 4.424 4.340 -0.017 0.000 0.206 73 Q C -0.515 175.329 176.000 -0.260 0.000 0.947 73 Q CA 0.425 56.200 55.803 -0.046 0.000 0.937 73 Q CB 0.323 29.018 28.738 -0.072 0.000 1.025 73 Q HN 0.542 nan 8.270 nan 0.000 0.511 74 Y N 0.194 120.578 120.300 0.139 0.000 2.429 74 Y HA 0.338 4.879 4.550 -0.015 0.000 0.342 74 Y C 0.006 175.961 175.900 0.092 0.000 1.004 74 Y CA -0.917 57.270 58.100 0.146 0.000 1.075 74 Y CB 1.572 40.168 38.460 0.227 0.000 1.214 74 Y HN -0.137 nan 8.280 nan 0.000 0.455 75 Q N 1.469 121.387 119.800 0.196 0.000 2.204 75 Q HA 0.345 4.675 4.340 -0.017 0.000 0.254 75 Q C -0.378 175.692 176.000 0.117 0.000 0.981 75 Q CA -0.799 55.077 55.803 0.123 0.000 0.897 75 Q CB 0.932 29.720 28.738 0.084 0.000 1.273 75 Q HN 0.693 nan 8.270 nan 0.000 0.464 76 N N 0.449 119.169 118.700 0.034 0.000 2.735 76 N HA -0.230 4.500 4.740 -0.017 0.000 0.248 76 N C -1.126 174.272 175.510 -0.188 0.000 1.083 76 N CA 0.836 53.895 53.050 0.014 0.000 0.703 76 N CB -1.292 37.326 38.487 0.219 0.000 1.005 76 N HN 0.555 nan 8.380 nan 0.000 0.550 77 I N 1.199 121.588 120.570 -0.302 0.000 2.336 77 I HA 0.207 4.367 4.170 -0.017 0.000 0.292 77 I C -0.090 175.702 176.117 -0.540 0.000 0.991 77 I CA -0.473 60.661 61.300 -0.277 0.000 1.227 77 I CB 0.567 38.550 38.000 -0.028 0.000 1.366 77 I HN 0.057 nan 8.210 nan 0.000 0.466 78 H N 6.636 125.553 119.070 -0.255 0.000 2.797 78 H HA 0.493 5.038 4.556 -0.018 0.000 0.372 78 H C -1.547 173.469 175.328 -0.519 0.000 1.168 78 H CA -0.498 55.423 56.048 -0.211 0.000 1.163 78 H CB 2.038 31.755 29.762 -0.074 0.000 1.778 78 H HN 0.400 nan 8.280 nan 0.000 0.551 79 F N 0.399 120.476 119.950 0.212 0.000 2.561 79 F HA 0.359 4.876 4.527 -0.018 0.000 0.313 79 F C -0.238 175.614 175.800 0.087 0.000 1.126 79 F CA -0.794 57.292 58.000 0.144 0.000 0.918 79 F CB 2.187 41.240 39.000 0.089 0.000 1.199 79 F HN 0.132 nan 8.300 nan 0.000 0.444 80 V N 3.869 123.910 119.914 0.211 0.000 2.588 80 V HA 0.478 4.588 4.120 -0.017 0.000 0.304 80 V C -0.531 175.618 176.094 0.091 0.000 1.042 80 V CA -0.498 61.860 62.300 0.097 0.000 0.877 80 V CB 1.708 33.535 31.823 0.007 0.000 0.996 80 V HN 0.642 nan 8.190 nan 0.000 0.425 81 E N 5.070 125.302 120.200 0.054 0.000 2.383 81 E HA 0.324 4.664 4.350 -0.017 0.000 0.264 81 E C -0.710 175.897 176.600 0.012 0.000 1.050 81 E CA -0.034 56.387 56.400 0.035 0.000 0.896 81 E CB 1.284 30.995 29.700 0.017 0.000 0.982 81 E HN 0.555 nan 8.360 nan 0.000 0.424 82 L N 1.990 123.221 121.223 0.014 0.000 2.322 82 L HA 0.464 4.794 4.340 -0.017 0.000 0.279 82 L C 0.343 177.208 176.870 -0.008 0.000 1.036 82 L CA -0.546 54.294 54.840 -0.001 0.000 0.807 82 L CB 1.113 43.173 42.059 0.002 0.000 1.226 82 L HN 0.255 nan 8.230 nan 0.000 0.433 83 K N 2.514 122.907 120.400 -0.012 0.000 2.553 83 K HA 0.190 4.500 4.320 -0.017 0.000 0.250 83 K C -1.190 175.407 176.600 -0.005 0.000 0.953 83 K CA -0.500 55.781 56.287 -0.009 0.000 0.800 83 K CB 1.370 33.867 32.500 -0.006 0.000 1.243 83 K HN 0.639 nan 8.250 nan 0.000 0.435 84 D N 3.424 123.819 120.400 -0.009 0.000 2.772 84 D HA -0.196 4.435 4.640 -0.017 0.000 0.233 84 D C -0.718 175.576 176.300 -0.010 0.000 1.143 84 D CA 1.131 55.130 54.000 -0.002 0.000 0.700 84 D CB -0.844 39.969 40.800 0.021 0.000 1.076 84 D HN 0.895 nan 8.370 nan 0.000 0.430 85 N N -1.166 117.500 118.700 -0.057 0.000 2.776 85 N HA -0.247 4.483 4.740 -0.017 0.000 0.249 85 N C -0.074 175.432 175.510 -0.006 0.000 1.111 85 N CA 1.655 54.647 53.050 -0.097 0.000 0.711 85 N CB -0.869 37.510 38.487 -0.180 0.000 1.065 85 N HN 0.773 nan 8.380 nan 0.000 0.556 86 R N -1.965 118.539 120.500 0.007 0.000 2.604 86 R HA 0.507 4.837 4.340 -0.017 0.000 0.270 86 R C -3.317 172.984 176.300 0.001 0.000 1.052 86 R CA -1.562 54.556 56.100 0.030 0.000 0.902 86 R CB 1.612 31.952 30.300 0.066 0.000 1.233 86 R HN -0.256 nan 8.270 nan 0.000 0.455 87 P HA -0.053 nan 4.420 nan 0.000 0.265 87 P C 0.140 177.380 177.300 -0.100 0.000 1.193 87 P CA 0.252 63.321 63.100 -0.053 0.000 0.765 87 P CB 0.659 32.317 31.700 -0.070 0.000 0.823 88 T N -0.390 114.095 114.554 -0.116 0.000 2.726 88 T HA 0.087 4.428 4.350 -0.017 0.000 0.294 88 T C 1.154 175.647 174.700 -0.345 0.000 1.013 88 T CA -0.284 61.723 62.100 -0.156 0.000 0.996 88 T CB 0.195 69.005 68.868 -0.097 0.000 1.016 88 T HN 0.210 nan 8.240 nan 0.000 0.529 89 E N 0.392 120.365 120.200 -0.377 0.000 2.331 89 E HA 0.036 4.376 4.350 -0.017 0.000 0.199 89 E C 2.098 178.412 176.600 -0.477 0.000 1.008 89 E CA 1.063 57.079 56.400 -0.640 0.000 0.843 89 E CB -0.941 28.640 29.700 -0.200 0.000 0.761 89 E HN 0.747 nan 8.360 nan 0.000 0.507 90 A N 0.666 123.332 122.820 -0.256 0.000 2.125 90 A HA -0.103 4.207 4.320 -0.017 0.000 0.219 90 A C 1.996 179.484 177.584 -0.161 0.000 1.156 90 A CA 0.805 52.761 52.037 -0.136 0.000 0.671 90 A CB -0.472 18.489 19.000 -0.064 0.000 0.794 90 A HN 0.305 nan 8.150 nan 0.000 0.459 91 L N -1.159 119.889 121.223 -0.293 0.000 2.079 91 L HA -0.109 4.221 4.340 -0.017 0.000 0.210 91 L C 1.974 178.755 176.870 -0.148 0.000 1.081 91 L CA 1.985 56.676 54.840 -0.248 0.000 0.752 91 L CB -0.744 41.140 42.059 -0.291 0.000 0.896 91 L HN 0.352 nan 8.230 nan 0.000 0.433 92 F N -0.388 119.508 119.950 -0.091 0.000 2.186 92 F HA -0.093 4.426 4.527 -0.014 0.000 0.299 92 F C 2.503 178.287 175.800 -0.027 0.000 1.090 92 F CA 1.324 59.293 58.000 -0.052 0.000 1.307 92 F CB -2.027 37.102 39.000 0.214 0.000 1.019 92 F HN 0.060 nan 8.300 nan 0.000 0.489 93 T N 1.059 115.703 114.554 0.150 0.000 2.746 93 T HA -0.163 4.177 4.350 -0.017 0.000 0.267 93 T C 2.251 176.945 174.700 -0.011 0.000 1.039 93 T CA 1.520 63.665 62.100 0.075 0.000 1.142 93 T CB -0.551 68.346 68.868 0.050 0.000 0.866 93 T HN 0.171 nan 8.240 nan 0.000 0.444 94 I N 0.717 121.237 120.570 -0.083 0.000 2.142 94 I HA -0.140 4.020 4.170 -0.017 0.000 0.240 94 I C 2.326 178.351 176.117 -0.154 0.000 1.078 94 I CA 1.332 62.505 61.300 -0.211 0.000 1.343 94 I CB -0.425 37.391 38.000 -0.306 0.000 1.046 94 I HN 0.172 nan 8.210 nan 0.000 0.405 95 L N 0.201 121.309 121.223 -0.191 0.000 2.131 95 L HA -0.222 4.108 4.340 -0.017 0.000 0.210 95 L C 1.970 178.831 176.870 -0.015 0.000 1.092 95 L CA 1.005 55.719 54.840 -0.210 0.000 0.759 95 L CB -0.683 40.929 42.059 -0.744 0.000 0.903 95 L HN 0.262 nan 8.230 nan 0.000 0.435 96 D N -0.058 120.356 120.400 0.024 0.000 2.265 96 D HA -0.197 4.433 4.640 -0.017 0.000 0.208 96 D C 2.143 178.432 176.300 -0.017 0.000 0.977 96 D CA 0.967 55.007 54.000 0.066 0.000 0.871 96 D CB -0.068 40.791 40.800 0.098 0.000 0.925 96 D HN 0.445 nan 8.370 nan 0.000 0.485 97 Q N -0.846 118.896 119.800 -0.098 0.000 2.436 97 Q HA -0.089 4.241 4.340 -0.017 0.000 0.209 97 Q C -0.089 175.599 176.000 -0.520 0.000 0.965 97 Q CA 0.561 56.178 55.803 -0.310 0.000 0.910 97 Q CB 0.142 28.613 28.738 -0.445 0.000 0.980 97 Q HN 0.425 nan 8.270 nan 0.000 0.491 98 Y N 0.418 120.681 120.300 -0.061 0.000 2.842 98 Y HA 0.224 4.763 4.550 -0.017 0.000 0.334 98 Y C -1.707 174.168 175.900 -0.041 0.000 1.019 98 Y CA -2.360 55.708 58.100 -0.053 0.000 1.258 98 Y CB 0.967 39.379 38.460 -0.080 0.000 1.106 98 Y HN 0.045 nan 8.280 nan 0.000 0.545 99 P HA 0.078 nan 4.420 nan 0.000 0.249 99 P C 0.853 178.174 177.300 0.034 0.000 1.229 99 P CA 0.475 63.590 63.100 0.025 0.000 0.788 99 P CB 0.674 32.375 31.700 0.002 0.000 1.072 100 G N 0.320 109.149 108.800 0.049 0.000 2.568 100 G HA2 0.210 4.160 3.960 -0.017 0.000 0.293 100 G HA3 0.210 4.160 3.960 -0.017 0.000 0.293 100 G C -0.604 174.315 174.900 0.033 0.000 1.347 100 G CA -0.832 44.291 45.100 0.037 0.000 1.039 100 G HN 0.042 nan 8.290 nan 0.000 0.523 101 N N -0.009 118.703 118.700 0.020 0.000 2.440 101 N HA 0.309 5.039 4.740 -0.017 0.000 0.265 101 N C -0.067 175.439 175.510 -0.006 0.000 1.239 101 N CA 0.274 53.329 53.050 0.009 0.000 0.909 101 N CB 0.544 39.032 38.487 0.003 0.000 1.066 101 N HN 0.490 nan 8.380 nan 0.000 0.474 102 I N -1.799 118.761 120.570 -0.017 0.000 2.545 102 I HA 0.515 4.675 4.170 -0.017 0.000 0.292 102 I C -0.654 175.420 176.117 -0.072 0.000 1.040 102 I CA -0.888 60.376 61.300 -0.060 0.000 1.068 102 I CB 2.149 40.100 38.000 -0.082 0.000 1.251 102 I HN 0.285 nan 8.210 nan 0.000 0.424 103 E N 6.155 126.295 120.200 -0.099 0.000 2.158 103 E HA 0.517 4.857 4.350 -0.017 0.000 0.271 103 E C -1.260 175.252 176.600 -0.146 0.000 0.911 103 E CA -0.824 55.514 56.400 -0.103 0.000 0.767 103 E CB 2.731 32.383 29.700 -0.080 0.000 1.120 103 E HN 0.570 nan 8.360 nan 0.000 0.405 104 L N 3.458 124.579 121.223 -0.169 0.000 2.257 104 L HA 0.305 4.635 4.340 -0.017 0.000 0.290 104 L C 0.123 176.854 176.870 -0.231 0.000 1.044 104 L CA -0.719 53.993 54.840 -0.213 0.000 0.810 104 L CB 0.455 42.376 42.059 -0.230 0.000 1.193 104 L HN 0.307 nan 8.230 nan 0.000 0.425 105 N N 5.294 123.868 118.700 -0.209 0.000 2.500 105 N HA 0.393 5.123 4.740 -0.017 0.000 0.236 105 N C -0.910 174.453 175.510 -0.244 0.000 1.022 105 N CA -0.233 52.690 53.050 -0.211 0.000 0.935 105 N CB 0.436 38.851 38.487 -0.120 0.000 1.147 105 N HN 0.454 nan 8.380 nan 0.000 0.512 106 I N 3.292 123.670 120.570 -0.319 0.000 2.354 106 I HA 0.235 4.395 4.170 -0.017 0.000 0.292 106 I C 0.127 176.052 176.117 -0.320 0.000 0.989 106 I CA -0.739 60.386 61.300 -0.291 0.000 1.188 106 I CB 1.125 38.925 38.000 -0.333 0.000 1.342 106 I HN 0.284 nan 8.210 nan 0.000 0.457 107 H N 7.215 126.182 119.070 -0.172 0.000 2.476 107 H HA 0.622 5.167 4.556 -0.017 0.000 0.328 107 H C -0.780 174.581 175.328 0.056 0.000 1.073 107 H CA -0.574 55.499 56.048 0.041 0.000 1.229 107 H CB 2.104 31.983 29.762 0.195 0.000 1.432 107 H HN 0.360 nan 8.280 nan 0.000 0.477 108 L N 2.490 123.819 121.223 0.176 0.000 2.388 108 L HA 0.204 4.534 4.340 -0.017 0.000 0.264 108 L C 0.385 177.380 176.870 0.207 0.000 0.998 108 L CA -0.999 53.898 54.840 0.095 0.000 0.817 108 L CB 2.355 44.350 42.059 -0.107 0.000 1.338 108 L HN 0.558 nan 8.230 nan 0.000 0.414 109 N N 2.117 120.930 118.700 0.188 0.000 2.475 109 N HA 0.146 4.876 4.740 -0.017 0.000 0.267 109 N C 0.808 176.411 175.510 0.156 0.000 1.169 109 N CA 0.225 53.403 53.050 0.213 0.000 0.947 109 N CB 1.146 39.782 38.487 0.247 0.000 1.061 109 N HN 0.602 nan 8.380 nan 0.000 0.466 110 I N 3.147 123.807 120.570 0.150 0.000 2.142 110 I HA -0.292 3.868 4.170 -0.017 0.000 0.240 110 I C 2.225 178.355 176.117 0.022 0.000 1.078 110 I CA 1.350 62.712 61.300 0.103 0.000 1.343 110 I CB -0.328 37.764 38.000 0.153 0.000 1.046 110 I HN 0.650 nan 8.210 nan 0.000 0.405 111 A N -0.083 122.704 122.820 -0.054 0.000 1.940 111 A HA -0.225 4.085 4.320 -0.017 0.000 0.219 111 A C 1.895 179.329 177.584 -0.251 0.000 1.176 111 A CA 1.650 53.561 52.037 -0.210 0.000 0.631 111 A CB -0.756 18.036 19.000 -0.346 0.000 0.814 111 A HN 0.501 nan 8.150 nan 0.000 0.446 112 H N -0.224 118.895 119.070 0.081 0.000 2.520 112 H HA 0.124 4.669 4.556 -0.018 0.000 0.284 112 H C 2.119 177.517 175.328 0.117 0.000 1.037 112 H CA 0.704 56.807 56.048 0.091 0.000 1.168 112 H CB -0.065 29.745 29.762 0.081 0.000 1.497 112 H HN 0.705 nan 8.280 nan 0.000 0.547 113 S N 0.178 116.003 115.700 0.207 0.000 2.374 113 S HA -0.152 4.308 4.470 -0.017 0.000 0.227 113 S C 2.193 176.983 174.600 0.316 0.000 1.037 113 S CA 1.291 59.599 58.200 0.181 0.000 1.024 113 S CB -0.881 62.423 63.200 0.173 0.000 0.861 113 S HN 0.121 nan 8.310 nan 0.000 0.456 114 V N 1.913 122.104 119.914 0.462 0.000 2.295 114 V HA -0.144 3.966 4.120 -0.017 0.000 0.246 114 V C 3.049 179.395 176.094 0.421 0.000 1.049 114 V CA 1.894 64.534 62.300 0.566 0.000 1.024 114 V CB -0.760 31.267 31.823 0.340 0.000 0.648 114 V HN 0.467 nan 8.190 nan 0.000 0.447 115 Q N -0.558 119.414 119.800 0.286 0.000 2.123 115 Q HA -0.019 4.312 4.340 -0.017 0.000 0.199 115 Q C 2.273 178.393 176.000 0.201 0.000 0.966 115 Q CA 1.309 57.250 55.803 0.230 0.000 0.845 115 Q CB -0.340 28.506 28.738 0.181 0.000 0.907 115 Q HN 0.540 nan 8.270 nan 0.000 0.439 116 L N 0.085 121.411 121.223 0.172 0.000 2.083 116 L HA -0.107 4.223 4.340 -0.017 0.000 0.209 116 L C 2.335 179.252 176.870 0.077 0.000 1.083 116 L CA 0.811 55.712 54.840 0.101 0.000 0.752 116 L CB -0.243 41.862 42.059 0.078 0.000 0.899 116 L HN 0.161 nan 8.230 nan 0.000 0.433 117 I N -0.713 119.913 120.570 0.093 0.000 2.928 117 I HA -0.205 3.955 4.170 -0.017 0.000 0.266 117 I C 2.661 178.883 176.117 0.174 0.000 1.234 117 I CA 0.420 61.751 61.300 0.052 0.000 1.483 117 I CB -0.080 37.882 38.000 -0.064 0.000 1.097 117 I HN 0.224 nan 8.210 nan 0.000 0.455 118 R N 1.388 122.067 120.500 0.298 0.000 2.115 118 R HA -0.203 4.127 4.340 -0.017 0.000 0.239 118 R C -0.686 175.796 176.300 0.303 0.000 1.133 118 R CA 2.451 58.779 56.100 0.381 0.000 0.935 118 R CB -1.291 29.229 30.300 0.366 0.000 0.853 118 R HN 0.295 nan 8.270 nan 0.000 0.433 119 P HA -0.056 nan 4.420 nan 0.000 0.222 119 P C 1.024 178.569 177.300 0.407 0.000 1.153 119 P CA 1.093 64.417 63.100 0.373 0.000 0.798 119 P CB -0.001 31.840 31.700 0.235 0.000 0.796 120 I N -1.326 119.374 120.570 0.217 0.000 2.252 120 I HA -0.209 3.951 4.170 -0.017 0.000 0.245 120 I C 1.896 178.081 176.117 0.113 0.000 1.102 120 I CA 1.145 62.524 61.300 0.132 0.000 1.385 120 I CB -0.570 37.420 38.000 -0.017 0.000 1.064 120 I HN -0.101 nan 8.210 nan 0.000 0.414 121 L N 0.623 121.888 121.223 0.069 0.000 2.093 121 L HA -0.103 4.227 4.340 -0.017 0.000 0.208 121 L C 2.662 179.544 176.870 0.021 0.000 1.085 121 L CA 1.926 56.735 54.840 -0.051 0.000 0.755 121 L CB -1.351 40.647 42.059 -0.102 0.000 0.904 121 L HN 0.184 nan 8.230 nan 0.000 0.435 122 A N -1.625 121.336 122.820 0.235 0.000 1.902 122 A HA -0.295 4.015 4.320 -0.017 0.000 0.217 122 A C 2.326 179.985 177.584 0.125 0.000 1.181 122 A CA 1.642 53.859 52.037 0.299 0.000 0.623 122 A CB -1.011 18.175 19.000 0.309 0.000 0.818 122 A HN 0.453 nan 8.150 nan 0.000 0.443 123 Y N 0.258 120.520 120.300 -0.064 0.000 2.181 123 Y HA -0.233 4.307 4.550 -0.016 0.000 0.288 123 Y C 2.589 178.502 175.900 0.022 0.000 1.146 123 Y CA 2.271 60.285 58.100 -0.143 0.000 1.164 123 Y CB -0.261 38.159 38.460 -0.067 0.000 0.982 123 Y HN 0.319 nan 8.280 nan 0.000 0.515 124 R N -0.574 119.988 120.500 0.102 0.000 2.091 124 R HA -0.212 4.118 4.340 -0.017 0.000 0.238 124 R C 2.199 178.441 176.300 -0.097 0.000 1.136 124 R CA 1.961 58.048 56.100 -0.022 0.000 0.959 124 R CB -0.758 29.478 30.300 -0.108 0.000 0.856 124 R HN 0.428 nan 8.270 nan 0.000 0.437 125 F N 0.860 120.775 119.950 -0.058 0.000 2.120 125 F HA -0.255 4.261 4.527 -0.018 0.000 0.300 125 F C 2.860 178.545 175.800 -0.192 0.000 1.095 125 F CA 1.934 59.875 58.000 -0.098 0.000 1.249 125 F CB -0.172 38.781 39.000 -0.079 0.000 0.995 125 F HN 0.219 nan 8.300 nan 0.000 0.480 126 K N -0.856 119.466 120.400 -0.130 0.000 2.418 126 K HA -0.003 4.307 4.320 -0.017 0.000 0.195 126 K C 0.498 176.637 176.600 -0.769 0.000 1.035 126 K CA 1.052 57.063 56.287 -0.461 0.000 1.003 126 K CB -0.789 31.337 32.500 -0.624 0.000 0.793 126 K HN 0.452 nan 8.250 nan 0.000 0.494 127 H N -0.293 118.625 119.070 -0.253 0.000 2.779 127 H HA 0.202 4.748 4.556 -0.017 0.000 0.230 127 H C 0.392 175.654 175.328 -0.111 0.000 1.365 127 H CA -0.728 55.189 56.048 -0.218 0.000 1.086 127 H CB 0.643 30.195 29.762 -0.351 0.000 2.038 127 H HN 0.042 nan 8.280 nan 0.000 0.558 128 L N 1.520 122.730 121.223 -0.022 0.000 2.081 128 L HA -0.171 4.159 4.340 -0.017 0.000 0.212 128 L C 2.291 179.165 176.870 0.006 0.000 1.080 128 L CA 2.504 57.340 54.840 -0.007 0.000 0.754 128 L CB -1.105 40.954 42.059 -0.000 0.000 0.893 128 L HN 0.650 nan 8.230 nan 0.000 0.433 129 D N -1.250 119.157 120.400 0.011 0.000 2.317 129 D HA -0.123 4.507 4.640 -0.017 0.000 0.211 129 D C 2.159 178.472 176.300 0.021 0.000 0.966 129 D CA 1.123 55.131 54.000 0.014 0.000 0.876 129 D CB -0.137 40.670 40.800 0.011 0.000 0.927 129 D HN 0.553 nan 8.370 nan 0.000 0.519 130 R N -1.240 119.281 120.500 0.035 0.000 2.513 130 R HA 0.303 4.633 4.340 -0.017 0.000 0.245 130 R C -0.408 175.911 176.300 0.031 0.000 0.908 130 R CA 0.047 56.167 56.100 0.033 0.000 1.023 130 R CB 0.727 31.051 30.300 0.040 0.000 1.338 130 R HN 0.172 nan 8.270 nan 0.000 0.575 131 V N 2.853 122.792 119.914 0.042 0.000 2.370 131 V HA 0.436 4.546 4.120 -0.017 0.000 0.283 131 V C -0.249 175.847 176.094 0.002 0.000 1.023 131 V CA -0.523 61.801 62.300 0.040 0.000 0.857 131 V CB 1.322 33.213 31.823 0.114 0.000 0.985 131 V HN 0.453 nan 8.190 nan 0.000 0.443 132 S N 4.877 120.563 115.700 -0.024 0.000 2.634 132 S HA 0.798 5.258 4.470 -0.017 0.000 0.296 132 S C -0.851 173.694 174.600 -0.092 0.000 1.104 132 S CA -0.879 57.300 58.200 -0.035 0.000 0.920 132 S CB 1.974 65.165 63.200 -0.016 0.000 1.111 132 S HN 0.406 nan 8.310 nan 0.000 0.493 133 I N 2.056 122.558 120.570 -0.115 0.000 2.307 133 I HA 0.308 4.468 4.170 -0.017 0.000 0.289 133 I C 1.477 177.487 176.117 -0.178 0.000 1.021 133 I CA -0.368 60.768 61.300 -0.274 0.000 1.224 133 I CB 1.465 39.062 38.000 -0.672 0.000 1.376 133 I HN 0.867 nan 8.210 nan 0.000 0.470 134 Q N 6.370 126.063 119.800 -0.179 0.000 2.049 134 Q HA -0.041 4.289 4.340 -0.017 0.000 0.198 134 Q C -0.100 175.829 176.000 -0.119 0.000 0.971 134 Q CA 1.170 56.903 55.803 -0.115 0.000 0.833 134 Q CB 0.481 29.152 28.738 -0.111 0.000 0.896 134 Q HN 0.788 nan 8.270 nan 0.000 0.434 135 Q N -1.186 118.490 119.800 -0.206 0.000 2.776 135 Q HA 0.435 4.765 4.340 -0.017 0.000 0.289 135 Q C -1.710 174.094 176.000 -0.327 0.000 0.912 135 Q CA -0.646 55.035 55.803 -0.204 0.000 0.789 135 Q CB 0.643 29.283 28.738 -0.163 0.000 1.498 135 Q HN 0.097 nan 8.270 nan 0.000 0.408 136 L N 1.422 122.451 121.223 -0.323 0.000 2.346 136 L HA 0.613 4.943 4.340 -0.017 0.000 0.276 136 L C -0.692 175.907 176.870 -0.451 0.000 1.006 136 L CA -0.923 53.659 54.840 -0.431 0.000 0.817 136 L CB 1.836 43.612 42.059 -0.471 0.000 1.272 136 L HN 0.605 nan 8.230 nan 0.000 0.421 137 N N 3.690 122.072 118.700 -0.530 0.000 2.407 137 N HA 0.604 5.334 4.740 -0.017 0.000 0.277 137 N C -1.326 173.853 175.510 -0.552 0.000 0.995 137 N CA -0.496 52.238 53.050 -0.526 0.000 0.903 137 N CB 2.637 40.806 38.487 -0.529 0.000 1.218 137 N HN 0.298 nan 8.380 nan 0.000 0.487 138 L N 2.996 123.837 121.223 -0.636 0.000 2.365 138 L HA 0.533 4.863 4.340 -0.017 0.000 0.273 138 L C -1.079 175.571 176.870 -0.367 0.000 1.000 138 L CA -0.672 53.909 54.840 -0.431 0.000 0.819 138 L CB 1.052 42.855 42.059 -0.426 0.000 1.284 138 L HN 0.422 nan 8.230 nan 0.000 0.418 139 Y N -0.121 120.262 120.300 0.137 0.000 2.462 139 Y HA 0.401 4.942 4.550 -0.016 0.000 0.346 139 Y C -0.229 175.805 175.900 0.223 0.000 0.976 139 Y CA -1.336 56.882 58.100 0.197 0.000 1.044 139 Y CB 1.467 39.994 38.460 0.111 0.000 1.230 139 Y HN 0.476 nan 8.280 nan 0.000 0.455 140 D N 1.720 122.383 120.400 0.438 0.000 2.458 140 D HA -0.079 4.551 4.640 -0.017 0.000 0.243 140 D C 0.859 177.311 176.300 0.253 0.000 1.146 140 D CA 0.538 54.739 54.000 0.334 0.000 0.877 140 D CB 0.898 41.931 40.800 0.388 0.000 1.176 140 D HN 0.777 nan 8.370 nan 0.000 0.461 141 N N 1.271 120.076 118.700 0.175 0.000 2.091 141 N HA -0.197 4.533 4.740 -0.017 0.000 0.193 141 N C 1.074 176.655 175.510 0.118 0.000 1.021 141 N CA 1.917 55.053 53.050 0.143 0.000 0.862 141 N CB 0.278 38.816 38.487 0.085 0.000 1.018 141 N HN 0.651 nan 8.380 nan 0.000 0.429 142 G N -2.194 106.657 108.800 0.086 0.000 2.374 142 G HA2 -0.148 3.802 3.960 -0.017 0.000 0.067 142 G HA3 -0.148 3.802 3.960 -0.017 0.000 0.067 142 G C 0.530 175.369 174.900 -0.101 0.000 1.023 142 G CA 0.339 45.440 45.100 0.002 0.000 1.131 142 G HN 0.385 nan 8.290 nan 0.000 0.436 143 S N 0.443 115.969 115.700 -0.290 0.000 2.419 143 S HA -0.129 4.331 4.470 -0.017 0.000 0.233 143 S C 2.486 176.973 174.600 -0.189 0.000 1.016 143 S CA 2.126 60.124 58.200 -0.336 0.000 0.974 143 S CB -0.451 62.548 63.200 -0.335 0.000 0.786 143 S HN 0.932 nan 8.310 nan 0.000 0.492 144 M N 1.484 120.992 119.600 -0.153 0.000 2.088 144 M HA -0.249 4.221 4.480 -0.017 0.000 0.256 144 M C 1.952 178.164 176.300 -0.147 0.000 1.071 144 M CA 2.388 57.609 55.300 -0.133 0.000 1.097 144 M CB -0.387 32.168 32.600 -0.075 0.000 1.315 144 M HN 0.254 nan 8.290 nan 0.000 0.406 145 E N -0.373 119.720 120.200 -0.178 0.000 2.085 145 E HA -0.202 4.138 4.350 -0.017 0.000 0.194 145 E C 1.595 177.918 176.600 -0.462 0.000 0.994 145 E CA 2.180 58.406 56.400 -0.290 0.000 0.801 145 E CB -0.458 29.033 29.700 -0.349 0.000 0.743 145 E HN 0.716 nan 8.360 nan 0.000 0.453 146 Y N -0.642 119.492 120.300 -0.277 0.000 2.220 146 Y HA -0.124 4.415 4.550 -0.019 0.000 0.291 146 Y C 2.274 177.979 175.900 -0.324 0.000 1.129 146 Y CA 0.568 58.361 58.100 -0.513 0.000 1.161 146 Y CB -0.570 37.550 38.460 -0.567 0.000 0.997 146 Y HN -0.103 nan 8.280 nan 0.000 0.522 147 V N 0.327 120.183 119.914 -0.097 0.000 2.287 147 V HA -0.300 3.810 4.120 -0.017 0.000 0.248 147 V C 1.829 177.905 176.094 -0.030 0.000 1.053 147 V CA 2.203 64.467 62.300 -0.060 0.000 1.027 147 V CB -0.524 31.213 31.823 -0.143 0.000 0.646 147 V HN 0.376 nan 8.190 nan 0.000 0.447 148 D N -0.064 120.298 120.400 -0.062 0.000 2.097 148 D HA -0.133 4.497 4.640 -0.017 0.000 0.195 148 D C 2.127 178.430 176.300 0.006 0.000 0.989 148 D CA 1.246 55.229 54.000 -0.030 0.000 0.827 148 D CB -0.278 40.497 40.800 -0.043 0.000 0.966 148 D HN 0.338 nan 8.370 nan 0.000 0.456 149 L N 0.513 121.724 121.223 -0.019 0.000 2.083 149 L HA -0.162 4.168 4.340 -0.017 0.000 0.209 149 L C 2.356 179.389 176.870 0.271 0.000 1.083 149 L CA 0.859 55.745 54.840 0.075 0.000 0.752 149 L CB -0.223 41.799 42.059 -0.063 0.000 0.899 149 L HN -0.065 nan 8.230 nan 0.000 0.433 150 E N 0.858 121.198 120.200 0.234 0.000 2.160 150 E HA -0.229 4.111 4.350 -0.017 0.000 0.195 150 E C 1.894 178.509 176.600 0.024 0.000 0.991 150 E CA 1.406 57.944 56.400 0.229 0.000 0.810 150 E CB 0.003 29.818 29.700 0.191 0.000 0.742 150 E HN 0.304 nan 8.360 nan 0.000 0.466 151 K N 0.090 120.504 120.400 0.022 0.000 2.504 151 K HA -0.032 4.278 4.320 -0.017 0.000 0.195 151 K C 0.809 177.375 176.600 -0.056 0.000 1.036 151 K CA 0.674 56.946 56.287 -0.024 0.000 0.984 151 K CB 0.226 32.725 32.500 -0.001 0.000 0.788 151 K HN 0.084 nan 8.250 nan 0.000 0.488 152 E N 0.789 120.969 120.200 -0.034 0.000 2.463 152 E HA -0.046 4.294 4.350 -0.017 0.000 0.193 152 E C 1.069 177.530 176.600 -0.231 0.000 1.041 152 E CA 0.112 56.501 56.400 -0.019 0.000 0.879 152 E CB 0.402 30.182 29.700 0.133 0.000 0.997 152 E HN 0.332 nan 8.360 nan 0.000 0.478 153 E N 1.288 121.096 120.200 -0.653 0.000 2.171 153 E HA -0.198 4.142 4.350 -0.017 0.000 0.197 153 E C 0.494 176.715 176.600 -0.633 0.000 0.997 153 E CA 1.047 56.629 56.400 -1.363 0.000 0.810 153 E CB 0.049 29.158 29.700 -0.985 0.000 0.738 153 E HN 0.231 nan 8.360 nan 0.000 0.467 154 N N -0.129 118.387 118.700 -0.307 0.000 2.268 154 N HA 0.037 4.767 4.740 -0.017 0.000 0.204 154 N C -0.684 174.781 175.510 -0.074 0.000 1.124 154 N CA 0.078 53.034 53.050 -0.156 0.000 0.838 154 N CB 0.560 38.976 38.487 -0.118 0.000 0.994 154 N HN -0.036 nan 8.380 nan 0.000 0.489 155 K N 0.510 120.882 120.400 -0.047 0.000 2.098 155 K HA 0.122 4.432 4.320 -0.017 0.000 0.258 155 K C -0.791 175.833 176.600 0.040 0.000 0.973 155 K CA -0.772 55.517 56.287 0.004 0.000 0.898 155 K CB 1.141 33.651 32.500 0.016 0.000 1.057 155 K HN -0.074 nan 8.250 nan 0.000 0.447 156 D N 3.193 123.607 120.400 0.024 0.000 2.367 156 D HA 0.000 4.630 4.640 -0.017 0.000 0.255 156 D C 1.002 177.316 176.300 0.024 0.000 1.300 156 D CA -0.168 53.847 54.000 0.025 0.000 0.959 156 D CB 0.297 41.103 40.800 0.010 0.000 1.064 156 D HN 0.327 nan 8.370 nan 0.000 0.509 157 I N 2.428 123.022 120.570 0.040 0.000 2.252 157 I HA -0.210 3.950 4.170 -0.017 0.000 0.245 157 I C 2.305 178.402 176.117 -0.034 0.000 1.102 157 I CA 0.675 61.984 61.300 0.015 0.000 1.385 157 I CB -1.323 36.688 38.000 0.018 0.000 1.064 157 I HN 0.375 nan 8.210 nan 0.000 0.414 158 S N 0.823 116.507 115.700 -0.027 0.000 2.365 158 S HA -0.219 4.242 4.470 -0.017 0.000 0.225 158 S C 2.209 176.778 174.600 -0.052 0.000 1.039 158 S CA 1.866 60.041 58.200 -0.042 0.000 1.033 158 S CB -0.173 63.018 63.200 -0.014 0.000 0.887 158 S HN 0.501 nan 8.310 nan 0.000 0.447 159 A N 1.290 124.093 122.820 -0.029 0.000 1.930 159 A HA -0.024 4.286 4.320 -0.017 0.000 0.217 159 A C 2.067 179.631 177.584 -0.032 0.000 1.175 159 A CA 1.373 53.395 52.037 -0.026 0.000 0.627 159 A CB -0.559 18.435 19.000 -0.011 0.000 0.815 159 A HN 0.556 nan 8.150 nan 0.000 0.443 160 E N 0.212 120.394 120.200 -0.031 0.000 2.077 160 E HA -0.172 4.169 4.350 -0.017 0.000 0.193 160 E C 1.944 178.507 176.600 -0.061 0.000 0.989 160 E CA 1.094 57.477 56.400 -0.028 0.000 0.800 160 E CB -0.461 29.232 29.700 -0.012 0.000 0.746 160 E HN 0.738 nan 8.360 nan 0.000 0.452 161 I N 1.181 121.677 120.570 -0.123 0.000 2.127 161 I HA -0.308 3.852 4.170 -0.017 0.000 0.241 161 I C 2.411 178.416 176.117 -0.186 0.000 1.075 161 I CA 1.373 62.529 61.300 -0.240 0.000 1.334 161 I CB -0.214 37.523 38.000 -0.439 0.000 1.040 161 I HN 0.047 nan 8.210 nan 0.000 0.405 162 K N 0.073 120.399 120.400 -0.123 0.000 2.057 162 K HA -0.264 4.046 4.320 -0.017 0.000 0.207 162 K C 2.162 178.747 176.600 -0.025 0.000 1.049 162 K CA 1.486 57.736 56.287 -0.063 0.000 0.931 162 K CB -0.243 32.236 32.500 -0.035 0.000 0.714 162 K HN 0.161 nan 8.250 nan 0.000 0.440 163 Q N 1.000 120.791 119.800 -0.016 0.000 2.124 163 Q HA -0.095 4.235 4.340 -0.017 0.000 0.202 163 Q C 1.812 177.841 176.000 0.050 0.000 0.977 163 Q CA 1.785 57.594 55.803 0.011 0.000 0.850 163 Q CB -0.198 28.547 28.738 0.011 0.000 0.901 163 Q HN 0.315 nan 8.270 nan 0.000 0.429 164 A N 0.171 123.020 122.820 0.048 0.000 1.930 164 A HA -0.169 4.141 4.320 -0.017 0.000 0.217 164 A C 1.914 179.583 177.584 0.141 0.000 1.175 164 A CA 1.454 53.566 52.037 0.126 0.000 0.627 164 A CB -0.481 18.522 19.000 0.005 0.000 0.815 164 A HN 0.525 nan 8.150 nan 0.000 0.443 165 E N -0.272 119.954 120.200 0.043 0.000 2.051 165 E HA -0.212 4.128 4.350 -0.017 0.000 0.192 165 E C 2.097 178.736 176.600 0.065 0.000 0.991 165 E CA 1.288 57.717 56.400 0.048 0.000 0.799 165 E CB -0.172 29.547 29.700 0.032 0.000 0.748 165 E HN 0.619 nan 8.360 nan 0.000 0.449 166 K N 1.086 121.516 120.400 0.050 0.000 2.032 166 K HA -0.247 4.063 4.320 -0.017 0.000 0.209 166 K C 2.071 178.700 176.600 0.048 0.000 1.048 166 K CA 1.637 57.950 56.287 0.043 0.000 0.927 166 K CB -0.004 32.509 32.500 0.023 0.000 0.712 166 K HN 0.130 nan 8.250 nan 0.000 0.441 167 Q N 0.282 120.102 119.800 0.033 0.000 2.230 167 Q HA -0.120 4.210 4.340 -0.017 0.000 0.202 167 Q C 2.088 178.016 176.000 -0.121 0.000 0.963 167 Q CA 0.729 56.468 55.803 -0.105 0.000 0.866 167 Q CB -0.010 28.592 28.738 -0.227 0.000 0.931 167 Q HN 0.249 nan 8.270 nan 0.000 0.452 168 L N 0.209 121.543 121.223 0.185 0.000 2.046 168 L HA -0.153 4.177 4.340 -0.017 0.000 0.208 168 L C 2.312 179.285 176.870 0.172 0.000 1.077 168 L CA 1.932 56.940 54.840 0.281 0.000 0.747 168 L CB -0.863 41.294 42.059 0.162 0.000 0.896 168 L HN 0.040 nan 8.230 nan 0.000 0.432 169 S N -1.349 114.413 115.700 0.102 0.000 2.359 169 S HA -0.311 4.149 4.470 -0.017 0.000 0.224 169 S C 2.256 176.917 174.600 0.101 0.000 1.035 169 S CA 1.460 59.704 58.200 0.073 0.000 1.018 169 S CB -0.706 62.525 63.200 0.052 0.000 0.876 169 S HN 0.754 nan 8.310 nan 0.000 0.448 170 H N -0.864 118.222 119.070 0.027 0.000 2.352 170 H HA -0.148 4.398 4.556 -0.017 0.000 0.299 170 H C 2.086 177.485 175.328 0.118 0.000 1.097 170 H CA 2.120 58.187 56.048 0.031 0.000 1.311 170 H CB -0.583 29.155 29.762 -0.040 0.000 1.377 170 H HN 0.597 nan 8.280 nan 0.000 0.504 171 Y N 1.537 121.875 120.300 0.064 0.000 2.097 171 Y HA -0.212 4.328 4.550 -0.017 0.000 0.282 171 Y C 2.647 178.652 175.900 0.175 0.000 1.152 171 Y CA 1.502 59.664 58.100 0.103 0.000 1.136 171 Y CB -0.862 37.665 38.460 0.112 0.000 0.975 171 Y HN 0.133 nan 8.280 nan 0.000 0.498 172 L N -0.735 120.530 121.223 0.070 0.000 2.131 172 L HA -0.227 4.104 4.340 -0.017 0.000 0.210 172 L C 2.415 179.343 176.870 0.097 0.000 1.092 172 L CA 1.118 55.935 54.840 -0.038 0.000 0.759 172 L CB -0.526 41.510 42.059 -0.038 0.000 0.903 172 L HN 0.224 nan 8.230 nan 0.000 0.435 173 L N -1.124 120.169 121.223 0.117 0.000 2.249 173 L HA -0.039 4.291 4.340 -0.017 0.000 0.207 173 L C 2.408 179.370 176.870 0.153 0.000 1.090 173 L CA 1.384 56.306 54.840 0.136 0.000 0.802 173 L CB -0.383 41.681 42.059 0.008 0.000 0.947 173 L HN 0.379 nan 8.230 nan 0.000 0.453 174 T N -5.275 109.301 114.554 0.036 0.000 2.985 174 T HA 0.271 4.611 4.350 -0.017 0.000 0.254 174 T C 1.493 176.168 174.700 -0.041 0.000 1.021 174 T CA 0.510 62.538 62.100 -0.121 0.000 0.957 174 T CB 0.920 69.598 68.868 -0.316 0.000 1.047 174 T HN 0.339 nan 8.240 nan 0.000 0.511 175 G N 1.927 110.902 108.800 0.293 0.000 2.184 175 G HA2 -0.225 3.726 3.960 -0.017 0.000 0.264 175 G HA3 -0.225 3.726 3.960 -0.017 0.000 0.264 175 G C -0.035 175.125 174.900 0.432 0.000 0.975 175 G CA 0.195 45.564 45.100 0.448 0.000 0.642 175 G HN 0.625 nan 8.290 nan 0.000 0.536 176 K N 0.382 120.974 120.400 0.319 0.000 2.156 176 K HA 0.651 4.961 4.320 -0.017 0.000 0.271 176 K C 0.211 176.893 176.600 0.135 0.000 0.995 176 K CA -0.730 55.684 56.287 0.212 0.000 0.890 176 K CB 1.721 34.322 32.500 0.168 0.000 1.073 176 K HN 0.290 nan 8.250 nan 0.000 0.454 177 I N 2.724 123.259 120.570 -0.057 0.000 2.321 177 I HA 0.218 4.379 4.170 -0.017 0.000 0.291 177 I C 0.328 176.326 176.117 -0.199 0.000 0.998 177 I CA -0.408 60.723 61.300 -0.282 0.000 1.227 177 I CB 0.730 38.558 38.000 -0.287 0.000 1.368 177 I HN 0.116 nan 8.210 nan 0.000 0.466 178 K N 7.538 127.714 120.400 -0.373 0.000 2.762 178 K HA 0.366 4.676 4.320 -0.017 0.000 0.272 178 K C -1.966 174.380 176.600 -0.423 0.000 1.093 178 K CA -0.417 55.704 56.287 -0.276 0.000 1.048 178 K CB 0.956 33.327 32.500 -0.215 0.000 1.304 178 K HN 0.293 nan 8.250 nan 0.000 0.511 179 F N 2.396 122.312 119.950 -0.056 0.000 2.449 179 F HA 0.269 4.786 4.527 -0.016 0.000 0.342 179 F C 1.362 177.139 175.800 -0.038 0.000 1.127 179 F CA -0.720 57.250 58.000 -0.049 0.000 0.975 179 F CB 1.667 40.635 39.000 -0.052 0.000 1.146 179 F HN 0.370 nan 8.300 nan 0.000 0.444 180 D N 0.601 121.086 120.400 0.142 0.000 2.178 180 D HA -0.145 4.485 4.640 -0.017 0.000 0.201 180 D C 0.562 176.912 176.300 0.083 0.000 0.980 180 D CA 1.438 55.484 54.000 0.077 0.000 0.842 180 D CB 0.143 40.968 40.800 0.042 0.000 0.948 180 D HN 0.231 nan 8.370 nan 0.000 0.472 181 N N -0.304 118.462 118.700 0.110 0.000 2.746 181 N HA 0.136 4.866 4.740 -0.017 0.000 0.250 181 N C -2.231 173.286 175.510 0.012 0.000 1.146 181 N CA -1.671 51.412 53.050 0.055 0.000 0.828 181 N CB 1.750 40.257 38.487 0.034 0.000 1.158 181 N HN -0.245 nan 8.380 nan 0.000 0.519 182 P HA -0.071 nan 4.420 nan 0.000 0.218 182 P C 1.117 178.338 177.300 -0.131 0.000 1.148 182 P CA 1.334 64.384 63.100 -0.083 0.000 0.822 182 P CB 0.476 32.175 31.700 -0.002 0.000 0.784 183 T N -0.374 114.155 114.554 -0.042 0.000 2.701 183 T HA -0.074 4.266 4.350 -0.017 0.000 0.263 183 T C 1.684 176.437 174.700 0.088 0.000 1.040 183 T CA 0.956 63.064 62.100 0.013 0.000 1.147 183 T CB -0.631 68.263 68.868 0.042 0.000 0.865 183 T HN -0.030 nan 8.240 nan 0.000 0.426 184 I N 1.789 122.395 120.570 0.059 0.000 2.394 184 I HA -0.047 4.113 4.170 -0.017 0.000 0.251 184 I C 2.853 178.976 176.117 0.011 0.000 1.136 184 I CA 0.707 62.068 61.300 0.101 0.000 1.425 184 I CB -1.580 36.433 38.000 0.020 0.000 1.079 184 I HN 0.169 nan 8.210 nan 0.000 0.425 185 A N 0.955 123.645 122.820 -0.217 0.000 2.076 185 A HA -0.205 4.105 4.320 -0.017 0.000 0.220 185 A C 2.358 179.637 177.584 -0.509 0.000 1.160 185 A CA 1.193 52.906 52.037 -0.539 0.000 0.653 185 A CB -0.622 17.565 19.000 -1.356 0.000 0.801 185 A HN 0.350 nan 8.150 nan 0.000 0.455 186 R N -2.099 118.210 120.500 -0.318 0.000 2.241 186 R HA -0.108 4.222 4.340 -0.017 0.000 0.224 186 R C 0.432 176.591 176.300 -0.234 0.000 1.101 186 R CA 1.319 57.248 56.100 -0.285 0.000 0.995 186 R CB -0.250 29.768 30.300 -0.470 0.000 0.870 186 R HN 0.718 nan 8.270 nan 0.000 0.463 187 Y N -1.363 118.978 120.300 0.068 0.000 2.584 187 Y HA 0.134 4.674 4.550 -0.017 0.000 0.254 187 Y C 1.098 177.130 175.900 0.220 0.000 1.177 187 Y CA -0.496 57.675 58.100 0.119 0.000 1.216 187 Y CB 1.021 39.469 38.460 -0.019 0.000 1.172 187 Y HN -0.127 nan 8.280 nan 0.000 0.529 188 V N -5.498 114.510 119.914 0.156 0.000 3.319 188 V HA 0.117 4.227 4.120 -0.017 0.000 0.317 188 V C 0.993 177.186 176.094 0.166 0.000 1.411 188 V CA -0.567 61.855 62.300 0.203 0.000 1.112 188 V CB -0.858 30.969 31.823 0.006 0.000 1.031 188 V HN 0.370 nan 8.190 nan 0.000 0.448 189 W N 2.038 123.538 121.300 0.333 0.000 2.364 189 W HA -0.160 4.489 4.660 -0.019 0.000 0.281 189 W C 2.686 179.312 176.519 0.178 0.000 1.219 189 W CA 1.673 59.171 57.345 0.254 0.000 1.220 189 W CB -0.067 29.533 29.460 0.234 0.000 1.127 189 W HN 0.495 nan 8.180 nan 0.000 0.556 190 Q N 0.504 120.537 119.800 0.388 0.000 2.364 190 Q HA -0.171 4.159 4.340 -0.017 0.000 0.207 190 Q C 1.806 177.868 176.000 0.103 0.000 0.970 190 Q CA 1.734 57.657 55.803 0.199 0.000 0.888 190 Q CB -0.785 28.013 28.738 0.101 0.000 0.951 190 Q HN 0.270 nan 8.270 nan 0.000 0.469 191 S N -0.709 115.068 115.700 0.128 0.000 2.555 191 S HA 0.192 4.652 4.470 -0.017 0.000 0.230 191 S C 1.576 176.140 174.600 -0.060 0.000 0.978 191 S CA 0.430 58.668 58.200 0.064 0.000 0.934 191 S CB 0.379 63.645 63.200 0.110 0.000 0.766 191 S HN 0.519 nan 8.310 nan 0.000 0.533 192 A N -0.298 122.424 122.820 -0.163 0.000 2.009 192 A HA 0.680 4.990 4.320 -0.017 0.000 0.197 192 A C 0.087 177.249 177.584 -0.702 0.000 1.471 192 A CA -0.081 51.626 52.037 -0.550 0.000 0.973 192 A CB 0.457 18.927 19.000 -0.884 0.000 1.020 192 A HN 0.408 nan 8.150 nan 0.000 0.476 193 F N -0.796 119.219 119.950 0.108 0.000 2.613 193 F HA 0.576 5.093 4.527 -0.017 0.000 0.314 193 F C -2.835 172.970 175.800 0.010 0.000 1.075 193 F CA -3.139 54.884 58.000 0.039 0.000 0.945 193 F CB 0.839 39.847 39.000 0.014 0.000 1.310 193 F HN -0.236 nan 8.300 nan 0.000 0.467 194 P HA 0.277 nan 4.420 nan 0.000 0.267 194 P C -1.047 176.259 177.300 0.011 0.000 1.209 194 P CA -0.126 63.007 63.100 0.055 0.000 0.763 194 P CB 0.619 32.325 31.700 0.010 0.000 0.816 195 V N 0.255 120.151 119.914 -0.029 0.000 3.007 195 V HA 0.870 4.980 4.120 -0.017 0.000 0.311 195 V C -0.878 175.092 176.094 -0.205 0.000 1.120 195 V CA -1.273 60.940 62.300 -0.145 0.000 0.980 195 V CB 2.608 34.356 31.823 -0.126 0.000 1.033 195 V HN 0.267 nan 8.190 nan 0.000 0.429 196 K N 2.275 122.459 120.400 -0.360 0.000 2.541 196 K HA 0.586 4.896 4.320 -0.017 0.000 0.250 196 K C -1.998 174.218 176.600 -0.640 0.000 0.950 196 K CA -0.498 55.544 56.287 -0.407 0.000 0.805 196 K CB 1.400 33.681 32.500 -0.366 0.000 1.166 196 K HN 0.768 nan 8.250 nan 0.000 0.430 197 Y N 2.634 122.603 120.300 -0.551 0.000 2.323 197 Y HA 0.329 4.868 4.550 -0.018 0.000 0.331 197 Y C -0.112 175.201 175.900 -0.978 0.000 1.092 197 Y CA -0.206 57.475 58.100 -0.697 0.000 1.150 197 Y CB 1.290 39.244 38.460 -0.843 0.000 1.200 197 Y HN 0.548 nan 8.280 nan 0.000 0.472 198 H N 3.103 121.918 119.070 -0.425 0.000 2.685 198 H HA 0.336 4.882 4.556 -0.016 0.000 0.307 198 H C -1.324 174.049 175.328 0.076 0.000 1.017 198 H CA -0.685 55.235 56.048 -0.214 0.000 1.237 198 H CB 0.220 29.883 29.762 -0.167 0.000 1.409 198 H HN 0.383 nan 8.280 nan 0.000 0.488 199 F N 2.442 122.564 119.950 0.287 0.000 2.408 199 F HA 0.098 4.614 4.527 -0.018 0.000 0.344 199 F C 1.171 177.200 175.800 0.382 0.000 1.112 199 F CA -1.227 57.000 58.000 0.379 0.000 1.096 199 F CB 1.160 40.383 39.000 0.373 0.000 1.129 199 F HN 0.442 nan 8.300 nan 0.000 0.486 200 L N 1.948 123.565 121.223 0.656 0.000 2.083 200 L HA -0.038 4.292 4.340 -0.017 0.000 0.209 200 L C 0.847 177.952 176.870 0.392 0.000 1.083 200 L CA 1.692 56.811 54.840 0.464 0.000 0.752 200 L CB -0.325 41.917 42.059 0.304 0.000 0.899 200 L HN 0.470 nan 8.230 nan 0.000 0.433 201 S N -2.096 113.806 115.700 0.336 0.000 2.745 201 S HA 0.304 4.764 4.470 -0.017 0.000 0.283 201 S C 0.938 175.827 174.600 0.482 0.000 1.170 201 S CA -0.009 58.337 58.200 0.242 0.000 1.119 201 S CB 0.710 63.834 63.200 -0.127 0.000 1.035 201 S HN 0.493 nan 8.310 nan 0.000 0.483 202 T N 1.066 115.915 114.554 0.492 0.000 3.023 202 T HA -0.001 4.339 4.350 -0.017 0.000 0.266 202 T C 1.019 175.966 174.700 0.411 0.000 1.093 202 T CA 0.798 63.219 62.100 0.534 0.000 1.129 202 T CB -0.258 68.927 68.868 0.527 0.000 0.899 202 T HN 0.471 nan 8.240 nan 0.000 0.491 203 D N 0.461 121.041 120.400 0.300 0.000 2.144 203 D HA -0.059 4.571 4.640 -0.017 0.000 0.199 203 D C 1.528 177.919 176.300 0.152 0.000 0.984 203 D CA 0.854 54.971 54.000 0.196 0.000 0.834 203 D CB -0.467 40.421 40.800 0.145 0.000 0.955 203 D HN 0.491 nan 8.370 nan 0.000 0.465 204 Y N 0.259 120.585 120.300 0.043 0.000 2.165 204 Y HA -0.251 4.291 4.550 -0.013 0.000 0.286 204 Y C 1.939 177.725 175.900 -0.190 0.000 1.155 204 Y CA 1.530 59.576 58.100 -0.089 0.000 1.164 204 Y CB -0.473 37.901 38.460 -0.142 0.000 0.978 204 Y HN -0.109 nan 8.280 nan 0.000 0.513 205 F N 0.187 120.119 119.950 -0.031 0.000 2.293 205 F HA -0.110 4.407 4.527 -0.018 0.000 0.300 205 F C 2.222 177.914 175.800 -0.179 0.000 1.086 205 F CA 1.537 59.416 58.000 -0.201 0.000 1.375 205 F CB -0.264 38.564 39.000 -0.287 0.000 1.045 205 F HN 0.101 nan 8.300 nan 0.000 0.516 206 E N -0.049 120.194 120.200 0.072 0.000 2.086 206 E HA -0.112 4.228 4.350 -0.017 0.000 0.190 206 E C 1.980 178.544 176.600 -0.060 0.000 0.975 206 E CA 0.777 57.196 56.400 0.033 0.000 0.813 206 E CB 0.010 29.762 29.700 0.087 0.000 0.768 206 E HN 0.326 nan 8.360 nan 0.000 0.457 207 K N 0.484 120.814 120.400 -0.116 0.000 2.166 207 K HA 0.142 4.452 4.320 -0.017 0.000 0.201 207 K C 0.634 177.106 176.600 -0.214 0.000 1.052 207 K CA 0.396 56.604 56.287 -0.132 0.000 0.969 207 K CB 0.374 32.816 32.500 -0.096 0.000 0.761 207 K HN -0.065 nan 8.250 nan 0.000 0.459 208 A N 2.177 124.739 122.820 -0.430 0.000 2.545 208 A HA 0.007 4.317 4.320 -0.017 0.000 0.297 208 A C 0.438 177.791 177.584 -0.386 0.000 1.340 208 A CA 0.075 51.825 52.037 -0.478 0.000 1.016 208 A CB -0.167 18.241 19.000 -0.986 0.000 1.122 208 A HN 0.267 nan 8.150 nan 0.000 0.537 209 E N 1.784 121.899 120.200 -0.142 0.000 2.150 209 E HA -0.203 4.137 4.350 -0.017 0.000 0.193 209 E C 1.212 177.773 176.600 -0.066 0.000 0.985 209 E CA 1.595 57.946 56.400 -0.083 0.000 0.814 209 E CB -0.249 29.445 29.700 -0.010 0.000 0.752 209 E HN 1.039 nan 8.360 nan 0.000 0.466 210 F N -0.267 119.625 119.950 -0.097 0.000 2.408 210 F HA -0.085 4.432 4.527 -0.018 0.000 0.300 210 F C 1.642 177.392 175.800 -0.083 0.000 1.090 210 F CA 0.457 58.410 58.000 -0.078 0.000 1.427 210 F CB -0.047 38.909 39.000 -0.074 0.000 1.070 210 F HN -0.061 nan 8.300 nan 0.000 0.549 211 L N 0.640 121.339 121.223 -0.872 0.000 2.607 211 L HA 0.172 4.502 4.340 -0.017 0.000 0.228 211 L C 2.320 179.004 176.870 -0.310 0.000 1.123 211 L CA 0.622 55.024 54.840 -0.729 0.000 0.890 211 L CB -1.091 40.360 42.059 -1.013 0.000 1.103 211 L HN 0.361 nan 8.230 nan 0.000 0.468 212 Q N 0.453 120.128 119.800 -0.208 0.000 2.112 212 Q HA -0.211 4.119 4.340 -0.017 0.000 0.206 212 Q C -0.627 175.355 176.000 -0.030 0.000 0.987 212 Q CA 2.161 57.913 55.803 -0.085 0.000 0.858 212 Q CB -0.531 28.175 28.738 -0.053 0.000 0.905 212 Q HN 0.313 nan 8.270 nan 0.000 0.420 213 P HA -0.161 nan 4.420 nan 0.000 0.218 213 P C 1.151 178.473 177.300 0.036 0.000 1.148 213 P CA 0.866 63.969 63.100 0.006 0.000 0.822 213 P CB -0.065 31.628 31.700 -0.012 0.000 0.784 214 L N 0.139 121.355 121.223 -0.012 0.000 2.072 214 L HA -0.062 4.268 4.340 -0.017 0.000 0.205 214 L C 2.264 179.187 176.870 0.088 0.000 1.079 214 L CA 1.902 56.759 54.840 0.028 0.000 0.752 214 L CB -1.072 40.940 42.059 -0.079 0.000 0.906 214 L HN -0.204 nan 8.230 nan 0.000 0.436 215 K N -0.398 120.036 120.400 0.057 0.000 2.057 215 K HA -0.271 4.039 4.320 -0.017 0.000 0.207 215 K C 2.121 178.807 176.600 0.142 0.000 1.049 215 K CA 1.897 58.234 56.287 0.083 0.000 0.931 215 K CB -0.183 32.375 32.500 0.096 0.000 0.714 215 K HN 0.550 nan 8.250 nan 0.000 0.440 216 E N -0.499 119.770 120.200 0.114 0.000 2.077 216 E HA -0.246 4.094 4.350 -0.017 0.000 0.193 216 E C 1.998 178.675 176.600 0.127 0.000 0.989 216 E CA 1.150 57.615 56.400 0.108 0.000 0.800 216 E CB -0.303 29.446 29.700 0.083 0.000 0.746 216 E HN 0.456 nan 8.360 nan 0.000 0.452 217 Y N 1.175 121.494 120.300 0.032 0.000 2.181 217 Y HA -0.149 4.391 4.550 -0.017 0.000 0.288 217 Y C 1.861 177.794 175.900 0.056 0.000 1.146 217 Y CA 1.594 59.715 58.100 0.034 0.000 1.164 217 Y CB -0.193 38.279 38.460 0.021 0.000 0.982 217 Y HN 0.033 nan 8.280 nan 0.000 0.515 218 L N 0.163 121.398 121.223 0.021 0.000 2.456 218 L HA -0.076 4.254 4.340 -0.017 0.000 0.224 218 L C 2.160 179.045 176.870 0.025 0.000 1.148 218 L CA 0.517 55.347 54.840 -0.016 0.000 0.825 218 L CB -1.162 40.955 42.059 0.097 0.000 0.937 218 L HN 0.528 nan 8.230 nan 0.000 0.450 219 A N 0.761 123.597 122.820 0.025 0.000 5.264 219 A HA -0.354 3.956 4.320 -0.017 0.000 0.342 219 A C 1.330 178.862 177.584 -0.086 0.000 1.706 219 A CA 2.125 54.149 52.037 -0.021 0.000 0.706 219 A CB -1.025 17.933 19.000 -0.069 0.000 1.455 219 A HN 0.423 nan 8.150 nan 0.000 0.402 220 E N 1.122 121.249 120.200 -0.121 0.000 2.437 220 E HA 0.149 4.489 4.350 -0.017 0.000 0.195 220 E C 0.306 176.798 176.600 -0.181 0.000 1.029 220 E CA 0.069 56.355 56.400 -0.189 0.000 0.948 220 E CB -0.243 29.372 29.700 -0.142 0.000 1.082 220 E HN 0.542 nan 8.360 nan 0.000 0.456 221 N N 0.711 119.351 118.700 -0.100 0.000 2.322 221 N HA 0.002 4.732 4.740 -0.017 0.000 0.194 221 N C -0.121 175.398 175.510 0.015 0.000 1.126 221 N CA 0.135 53.172 53.050 -0.021 0.000 0.845 221 N CB 0.212 38.752 38.487 0.087 0.000 0.976 221 N HN 0.298 nan 8.380 nan 0.000 0.475 222 Y N -0.188 119.998 120.300 -0.189 0.000 2.581 222 Y HA 0.565 5.105 4.550 -0.016 0.000 0.345 222 Y C -0.802 174.917 175.900 -0.301 0.000 1.036 222 Y CA -1.297 56.586 58.100 -0.362 0.000 1.042 222 Y CB 0.942 39.097 38.460 -0.509 0.000 1.289 222 Y HN -0.059 nan 8.280 nan 0.000 0.471 223 Q N 1.364 121.035 119.800 -0.215 0.000 2.511 223 Q HA 0.437 4.767 4.340 -0.017 0.000 0.289 223 Q C -1.771 174.266 176.000 0.062 0.000 1.021 223 Q CA -1.354 54.386 55.803 -0.106 0.000 0.785 223 Q CB 2.597 31.232 28.738 -0.172 0.000 1.472 223 Q HN 0.773 nan 8.270 nan 0.000 0.411 224 K N 1.173 121.663 120.400 0.151 0.000 2.237 224 K HA 0.253 4.563 4.320 -0.017 0.000 0.270 224 K C -0.190 176.473 176.600 0.106 0.000 1.015 224 K CA -0.307 56.109 56.287 0.214 0.000 0.949 224 K CB 0.644 33.279 32.500 0.225 0.000 0.976 224 K HN 0.651 nan 8.250 nan 0.000 0.472 225 M N 3.022 122.673 119.600 0.085 0.000 2.286 225 M HA -0.116 4.354 4.480 -0.017 0.000 0.365 225 M C -0.062 175.981 176.300 -0.428 0.000 1.443 225 M CA 0.591 55.771 55.300 -0.199 0.000 0.951 225 M CB -0.001 32.358 32.600 -0.401 0.000 1.961 225 M HN 0.464 nan 8.290 nan 0.000 0.468 226 D N 3.031 123.217 120.400 -0.356 0.000 2.428 226 D HA 0.160 4.790 4.640 -0.017 0.000 0.221 226 D C -0.214 175.934 176.300 -0.254 0.000 1.123 226 D CA -0.070 53.797 54.000 -0.222 0.000 0.869 226 D CB 0.363 41.122 40.800 -0.069 0.000 1.032 226 D HN 0.480 nan 8.370 nan 0.000 0.506 227 W N 1.730 123.073 121.300 0.072 0.000 3.180 227 W HA 0.040 4.688 4.660 -0.020 0.000 0.254 227 W C 2.073 178.608 176.519 0.026 0.000 1.318 227 W CA 0.287 57.657 57.345 0.043 0.000 1.608 227 W CB 0.335 29.825 29.460 0.050 0.000 1.124 227 W HN 0.436 nan 8.180 nan 0.000 0.694 228 T N -3.489 111.176 114.554 0.185 0.000 3.107 228 T HA 0.286 4.626 4.350 -0.017 0.000 0.249 228 T C 1.830 176.568 174.700 0.064 0.000 1.096 228 T CA 0.563 62.736 62.100 0.121 0.000 1.012 228 T CB -0.002 68.918 68.868 0.087 0.000 0.977 228 T HN 0.018 nan 8.240 nan 0.000 0.527 229 A N 1.073 123.913 122.820 0.033 0.000 1.908 229 A HA -0.085 4.225 4.320 -0.017 0.000 0.218 229 A C 2.010 179.559 177.584 -0.058 0.000 1.181 229 A CA 1.656 53.674 52.037 -0.032 0.000 0.627 229 A CB -1.292 17.664 19.000 -0.072 0.000 0.818 229 A HN 0.662 nan 8.150 nan 0.000 0.445 230 Y N 0.318 120.517 120.300 -0.168 0.000 2.181 230 Y HA -0.177 4.364 4.550 -0.015 0.000 0.288 230 Y C 2.969 178.799 175.900 -0.117 0.000 1.146 230 Y CA 2.954 60.922 58.100 -0.219 0.000 1.164 230 Y CB -0.728 37.585 38.460 -0.245 0.000 0.982 230 Y HN 0.448 nan 8.280 nan 0.000 0.515 231 Q N -0.006 119.802 119.800 0.013 0.000 2.291 231 Q HA -0.175 4.155 4.340 -0.017 0.000 0.206 231 Q C 1.799 177.729 176.000 -0.117 0.000 0.976 231 Q CA 1.772 57.548 55.803 -0.045 0.000 0.875 231 Q CB -0.583 28.181 28.738 0.043 0.000 0.927 231 Q HN 0.585 nan 8.270 nan 0.000 0.450 232 Q N -0.809 118.921 119.800 -0.117 0.000 2.408 232 Q HA 0.279 4.609 4.340 -0.017 0.000 0.205 232 Q C 0.576 176.488 176.000 -0.146 0.000 0.919 232 Q CA -0.008 55.731 55.803 -0.107 0.000 0.932 232 Q CB 0.124 28.820 28.738 -0.071 0.000 1.058 232 Q HN 0.663 nan 8.270 nan 0.000 0.517 233 L N 1.788 122.877 121.223 -0.223 0.000 2.473 233 L HA 0.051 4.381 4.340 -0.017 0.000 0.268 233 L C 1.014 177.762 176.870 -0.204 0.000 1.215 233 L CA -0.147 54.556 54.840 -0.229 0.000 0.823 233 L CB 0.128 42.000 42.059 -0.313 0.000 1.099 233 L HN 0.079 nan 8.230 nan 0.000 0.483 234 T N -1.432 113.029 114.554 -0.156 0.000 2.856 234 T HA 0.117 4.457 4.350 -0.017 0.000 0.306 234 T C -1.823 172.802 174.700 -0.125 0.000 1.062 234 T CA -1.442 60.585 62.100 -0.122 0.000 1.083 234 T CB 0.884 69.694 68.868 -0.096 0.000 0.984 234 T HN 0.379 nan 8.240 nan 0.000 0.542 235 P HA -0.145 nan 4.420 nan 0.000 0.216 235 P C 1.456 178.738 177.300 -0.029 0.000 1.154 235 P CA 1.303 64.366 63.100 -0.062 0.000 0.865 235 P CB 0.080 31.760 31.700 -0.034 0.000 0.789 236 E N -0.417 119.766 120.200 -0.028 0.000 2.077 236 E HA -0.234 4.106 4.350 -0.017 0.000 0.193 236 E C 2.059 178.673 176.600 0.024 0.000 0.989 236 E CA 1.109 57.509 56.400 0.001 0.000 0.800 236 E CB -0.256 29.430 29.700 -0.024 0.000 0.746 236 E HN 0.279 nan 8.360 nan 0.000 0.452 237 Q N -0.107 119.668 119.800 -0.042 0.000 2.119 237 Q HA -0.182 4.148 4.340 -0.017 0.000 0.201 237 Q C 2.272 178.316 176.000 0.073 0.000 0.972 237 Q CA 1.316 57.099 55.803 -0.033 0.000 0.847 237 Q CB 0.008 28.668 28.738 -0.130 0.000 0.903 237 Q HN 0.383 nan 8.270 nan 0.000 0.433 238 Q N 0.129 119.907 119.800 -0.036 0.000 2.084 238 Q HA -0.161 4.170 4.340 -0.017 0.000 0.202 238 Q C 2.155 178.308 176.000 0.254 0.000 0.978 238 Q CA 1.343 57.133 55.803 -0.022 0.000 0.844 238 Q CB -0.210 28.342 28.738 -0.309 0.000 0.898 238 Q HN 0.381 nan 8.270 nan 0.000 0.426 239 A N 0.533 123.460 122.820 0.177 0.000 1.902 239 A HA -0.208 4.102 4.320 -0.017 0.000 0.217 239 A C 1.875 179.579 177.584 0.200 0.000 1.181 239 A CA 1.205 53.351 52.037 0.182 0.000 0.623 239 A CB -0.850 18.225 19.000 0.125 0.000 0.818 239 A HN 0.452 nan 8.150 nan 0.000 0.443 240 F N -1.041 118.944 119.950 0.059 0.000 2.095 240 F HA -0.224 4.294 4.527 -0.015 0.000 0.298 240 F C 2.191 178.017 175.800 0.044 0.000 1.104 240 F CA 2.200 60.215 58.000 0.025 0.000 1.232 240 F CB -0.462 38.524 39.000 -0.024 0.000 0.987 240 F HN 0.385 nan 8.300 nan 0.000 0.475 241 Y N 0.764 121.197 120.300 0.221 0.000 2.181 241 Y HA -0.236 4.304 4.550 -0.015 0.000 0.288 241 Y C 2.048 177.979 175.900 0.051 0.000 1.146 241 Y CA 1.948 60.124 58.100 0.126 0.000 1.164 241 Y CB -0.568 38.014 38.460 0.204 0.000 0.982 241 Y HN 0.084 nan 8.280 nan 0.000 0.515 242 L N -0.956 120.356 121.223 0.148 0.000 2.083 242 L HA -0.248 4.082 4.340 -0.017 0.000 0.209 242 L C 2.313 179.156 176.870 -0.045 0.000 1.083 242 L CA 1.802 56.679 54.840 0.061 0.000 0.752 242 L CB -0.980 41.220 42.059 0.236 0.000 0.899 242 L HN 0.228 nan 8.230 nan 0.000 0.433 243 T N 0.339 114.844 114.554 -0.082 0.000 2.746 243 T HA -0.143 4.197 4.350 -0.017 0.000 0.267 243 T C 2.001 176.573 174.700 -0.213 0.000 1.039 243 T CA 1.149 63.164 62.100 -0.141 0.000 1.142 243 T CB -0.191 68.567 68.868 -0.183 0.000 0.866 243 T HN 0.195 nan 8.240 nan 0.000 0.444 244 L N 1.259 122.284 121.223 -0.329 0.000 2.046 244 L HA -0.069 4.261 4.340 -0.017 0.000 0.208 244 L C 2.639 179.322 176.870 -0.312 0.000 1.077 244 L CA 1.121 55.745 54.840 -0.360 0.000 0.747 244 L CB -0.639 41.162 42.059 -0.429 0.000 0.896 244 L HN 0.268 nan 8.230 nan 0.000 0.432 245 V N -3.570 116.125 119.914 -0.364 0.000 3.541 245 V HA 0.379 4.489 4.120 -0.017 0.000 0.267 245 V C 1.367 177.485 176.094 0.039 0.000 1.213 245 V CA 0.584 62.771 62.300 -0.189 0.000 1.149 245 V CB -0.207 31.377 31.823 -0.399 0.000 0.822 245 V HN 0.550 nan 8.190 nan 0.000 0.462 246 G N -0.047 108.752 108.800 -0.001 0.000 2.141 246 G HA2 -0.306 3.644 3.960 -0.017 0.000 0.242 246 G HA3 -0.306 3.644 3.960 -0.017 0.000 0.242 246 G C -0.155 174.779 174.900 0.056 0.000 0.982 246 G CA 0.171 45.286 45.100 0.026 0.000 0.662 246 G HN 0.654 nan 8.290 nan 0.000 0.527 247 F N 3.391 123.289 119.950 -0.087 0.000 2.651 247 F HA 0.416 4.931 4.527 -0.020 0.000 0.347 247 F C 0.976 176.746 175.800 -0.051 0.000 1.284 247 F CA -0.801 57.154 58.000 -0.075 0.000 1.175 247 F CB -0.557 38.388 39.000 -0.091 0.000 1.542 247 F HN 0.443 nan 8.300 nan 0.000 0.661 248 N N 1.091 119.648 118.700 -0.240 0.000 2.379 248 N HA 0.067 4.797 4.740 -0.017 0.000 0.260 248 N C 0.669 176.018 175.510 -0.269 0.000 1.254 248 N CA -0.380 52.559 53.050 -0.186 0.000 0.958 248 N CB 0.451 38.861 38.487 -0.129 0.000 1.208 248 N HN 0.220 nan 8.380 nan 0.000 0.532 249 D N -0.798 119.514 120.400 -0.147 0.000 2.144 249 D HA -0.180 4.450 4.640 -0.017 0.000 0.199 249 D C 1.334 177.550 176.300 -0.141 0.000 0.984 249 D CA 1.090 55.017 54.000 -0.121 0.000 0.834 249 D CB -0.261 40.506 40.800 -0.056 0.000 0.955 249 D HN 0.821 nan 8.370 nan 0.000 0.465 250 E N 0.529 120.650 120.200 -0.132 0.000 2.058 250 E HA -0.156 4.184 4.350 -0.017 0.000 0.194 250 E C 2.030 178.544 176.600 -0.143 0.000 0.997 250 E CA 1.003 57.338 56.400 -0.108 0.000 0.801 250 E CB 0.137 29.788 29.700 -0.082 0.000 0.746 250 E HN 0.007 nan 8.360 nan 0.000 0.450 251 V N 1.557 121.325 119.914 -0.243 0.000 2.295 251 V HA -0.280 3.830 4.120 -0.017 0.000 0.246 251 V C 2.564 178.434 176.094 -0.375 0.000 1.049 251 V CA 2.262 64.370 62.300 -0.319 0.000 1.024 251 V CB -0.646 30.880 31.823 -0.496 0.000 0.648 251 V HN 0.318 nan 8.190 nan 0.000 0.447 252 K N -0.086 120.002 120.400 -0.520 0.000 2.032 252 K HA -0.261 4.049 4.320 -0.017 0.000 0.209 252 K C 2.247 178.794 176.600 -0.089 0.000 1.048 252 K CA 1.960 58.072 56.287 -0.290 0.000 0.927 252 K CB -0.196 32.193 32.500 -0.186 0.000 0.712 252 K HN 0.525 nan 8.250 nan 0.000 0.441 253 Q N 0.218 119.972 119.800 -0.078 0.000 2.124 253 Q HA -0.143 4.187 4.340 -0.017 0.000 0.202 253 Q C 2.225 178.233 176.000 0.014 0.000 0.977 253 Q CA 1.846 57.636 55.803 -0.021 0.000 0.850 253 Q CB -0.092 28.633 28.738 -0.022 0.000 0.901 253 Q HN 0.505 nan 8.270 nan 0.000 0.429 254 S N 0.435 116.146 115.700 0.018 0.000 2.400 254 S HA -0.118 4.342 4.470 -0.017 0.000 0.232 254 S C 1.710 176.431 174.600 0.201 0.000 1.025 254 S CA 0.913 59.180 58.200 0.113 0.000 0.993 254 S CB -0.214 63.066 63.200 0.134 0.000 0.808 254 S HN 0.330 nan 8.310 nan 0.000 0.478 255 L N 0.394 121.666 121.223 0.080 0.000 2.592 255 L HA 0.329 4.659 4.340 -0.017 0.000 0.227 255 L C 2.108 178.990 176.870 0.019 0.000 1.127 255 L CA 0.390 55.230 54.840 0.000 0.000 0.884 255 L CB -0.090 41.928 42.059 -0.069 0.000 1.065 255 L HN 0.315 nan 8.230 nan 0.000 0.457 256 E N -0.672 119.555 120.200 0.045 0.000 2.474 256 E HA 0.067 4.407 4.350 -0.017 0.000 0.195 256 E C 0.435 177.067 176.600 0.053 0.000 1.039 256 E CA -0.244 56.180 56.400 0.041 0.000 0.881 256 E CB 0.701 30.421 29.700 0.033 0.000 0.970 256 E HN 0.092 nan 8.360 nan 0.000 0.486 257 V N 2.657 122.619 119.914 0.080 0.000 2.872 257 V HA -0.159 3.951 4.120 -0.017 0.000 0.302 257 V C 0.743 176.883 176.094 0.076 0.000 1.166 257 V CA 0.876 63.228 62.300 0.087 0.000 1.298 257 V CB 0.514 32.419 31.823 0.136 0.000 0.894 257 V HN 0.264 nan 8.190 nan 0.000 0.509 258 Q N 4.920 124.756 119.800 0.060 0.000 2.963 258 Q HA 0.348 4.678 4.340 -0.017 0.000 0.262 258 Q C -0.267 175.765 176.000 0.054 0.000 1.318 258 Q CA 0.214 56.047 55.803 0.050 0.000 1.089 258 Q CB 0.665 29.424 28.738 0.036 0.000 1.424 258 Q HN 0.819 nan 8.270 nan 0.000 0.560 259 Q N -0.294 119.550 119.800 0.073 0.000 2.391 259 Q HA 0.619 4.949 4.340 -0.017 0.000 0.279 259 Q C -1.399 174.656 176.000 0.092 0.000 1.028 259 Q CA -0.529 55.318 55.803 0.073 0.000 0.836 259 Q CB 1.982 30.772 28.738 0.087 0.000 1.414 259 Q HN 0.468 nan 8.270 nan 0.000 0.397 260 A N 2.814 125.666 122.820 0.053 0.000 2.498 260 A HA 0.321 4.632 4.320 -0.017 0.000 0.239 260 A C -0.763 176.957 177.584 0.228 0.000 1.068 260 A CA 0.381 52.456 52.037 0.062 0.000 0.766 260 A CB 0.252 19.162 19.000 -0.150 0.000 1.003 260 A HN 0.614 nan 8.150 nan 0.000 0.497 261 K N 0.437 121.060 120.400 0.371 0.000 2.371 261 K HA 0.569 4.879 4.320 -0.017 0.000 0.251 261 K C -1.515 175.355 176.600 0.449 0.000 0.934 261 K CA -0.300 56.244 56.287 0.428 0.000 0.798 261 K CB 2.332 34.939 32.500 0.178 0.000 1.204 261 K HN 0.583 nan 8.250 nan 0.000 0.427 262 F N 3.303 123.395 119.950 0.236 0.000 2.507 262 F HA 0.519 5.037 4.527 -0.016 0.000 0.325 262 F C -1.119 174.772 175.800 0.151 0.000 1.116 262 F CA -0.868 57.146 58.000 0.023 0.000 0.930 262 F CB 0.868 39.751 39.000 -0.195 0.000 1.146 262 F HN 0.361 nan 8.300 nan 0.000 0.447 263 I N 7.311 127.514 120.570 -0.612 0.000 2.330 263 I HA 0.205 4.365 4.170 -0.017 0.000 0.289 263 I C -0.986 174.645 176.117 -0.811 0.000 1.001 263 I CA -0.771 60.281 61.300 -0.414 0.000 1.193 263 I CB 1.055 38.951 38.000 -0.174 0.000 1.345 263 I HN 0.502 nan 8.210 nan 0.000 0.461 264 F N 6.961 126.617 119.950 -0.490 0.000 2.438 264 F HA 0.320 4.837 4.527 -0.016 0.000 0.356 264 F C 0.687 176.525 175.800 0.063 0.000 1.099 264 F CA -0.458 57.428 58.000 -0.190 0.000 1.185 264 F CB 0.832 39.980 39.000 0.246 0.000 1.115 264 F HN 0.449 nan 8.300 nan 0.000 0.526 265 T N 3.181 117.380 114.554 -0.591 0.000 2.795 265 T HA 0.740 5.080 4.350 -0.017 0.000 0.282 265 T C 0.257 174.688 174.700 -0.449 0.000 0.980 265 T CA -0.523 61.332 62.100 -0.408 0.000 1.012 265 T CB 1.248 69.903 68.868 -0.357 0.000 0.936 265 T HN 0.828 nan 8.240 nan 0.000 0.457 266 G N 0.804 109.530 108.800 -0.124 0.000 2.502 266 G HA2 0.579 4.529 3.960 -0.017 0.000 0.305 266 G HA3 0.579 4.529 3.960 -0.017 0.000 0.305 266 G C -0.463 174.541 174.900 0.173 0.000 1.190 266 G CA -0.566 44.619 45.100 0.142 0.000 0.933 266 G HN 0.934 nan 8.290 nan 0.000 0.503 267 T N -2.176 112.543 114.554 0.275 0.000 2.773 267 T HA 0.735 5.076 4.350 -0.017 0.000 0.278 267 T C -0.437 174.377 174.700 0.191 0.000 1.011 267 T CA -0.274 61.976 62.100 0.250 0.000 1.014 267 T CB 1.889 70.871 68.868 0.190 0.000 1.293 267 T HN 0.743 nan 8.240 nan 0.000 0.554 268 T N -0.224 114.306 114.554 -0.039 0.000 2.812 268 T HA 0.638 4.978 4.350 -0.017 0.000 0.294 268 T C -1.316 173.318 174.700 -0.111 0.000 1.159 268 T CA -0.390 61.652 62.100 -0.098 0.000 1.008 268 T CB 1.748 70.395 68.868 -0.369 0.000 1.289 268 T HN 0.710 nan 8.240 nan 0.000 0.514 269 T N 0.220 114.605 114.554 -0.281 0.000 2.885 269 T HA 0.545 4.885 4.350 -0.017 0.000 0.285 269 T C 0.864 175.439 174.700 -0.207 0.000 1.019 269 T CA 0.283 62.144 62.100 -0.399 0.000 1.010 269 T CB 0.694 69.006 68.868 -0.927 0.000 1.022 269 T HN 0.803 nan 8.240 nan 0.000 0.466 270 W N 2.105 123.329 121.300 -0.127 0.000 2.737 270 W HA 0.325 4.975 4.660 -0.017 0.000 0.262 270 W C 0.782 177.269 176.519 -0.054 0.000 1.282 270 W CA -0.212 57.096 57.345 -0.062 0.000 1.386 270 W CB -0.653 28.800 29.460 -0.013 0.000 1.099 270 W HN 0.841 nan 8.180 nan 0.000 0.621 271 E N 0.885 121.039 120.200 -0.076 0.000 2.606 271 E HA 0.190 4.530 4.350 -0.017 0.000 0.248 271 E C 1.402 177.972 176.600 -0.050 0.000 1.005 271 E CA 0.417 56.785 56.400 -0.053 0.000 0.946 271 E CB 0.766 30.431 29.700 -0.058 0.000 0.928 271 E HN 0.371 nan 8.360 nan 0.000 0.494 272 G N 4.023 112.808 108.800 -0.024 0.000 3.374 272 G HA2 -0.119 3.831 3.960 -0.017 0.000 0.252 272 G HA3 -0.119 3.831 3.960 -0.017 0.000 0.252 272 G C 0.410 175.304 174.900 -0.009 0.000 1.326 272 G CA -0.242 44.849 45.100 -0.015 0.000 1.133 272 G HN 0.310 nan 8.290 nan 0.000 0.528 273 N N 0.213 118.905 118.700 -0.013 0.000 2.457 273 N HA 0.143 4.873 4.740 -0.017 0.000 0.250 273 N C 1.216 176.728 175.510 0.002 0.000 0.982 273 N CA -0.270 52.779 53.050 -0.002 0.000 0.941 273 N CB 1.323 39.811 38.487 0.002 0.000 1.120 273 N HN -0.121 nan 8.380 nan 0.000 0.505 274 T N 2.296 116.855 114.554 0.009 0.000 2.720 274 T HA -0.126 4.214 4.350 -0.017 0.000 0.268 274 T C 0.652 175.369 174.700 0.027 0.000 1.037 274 T CA 1.346 63.455 62.100 0.015 0.000 1.144 274 T CB 0.032 68.910 68.868 0.016 0.000 0.864 274 T HN 0.537 nan 8.240 nan 0.000 0.444 275 D N 0.509 120.928 120.400 0.031 0.000 2.144 275 D HA -0.053 4.577 4.640 -0.017 0.000 0.199 275 D C 2.190 178.544 176.300 0.090 0.000 0.984 275 D CA 0.678 54.706 54.000 0.047 0.000 0.834 275 D CB -0.428 40.389 40.800 0.029 0.000 0.955 275 D HN 0.268 nan 8.370 nan 0.000 0.465 276 V N 1.156 121.120 119.914 0.083 0.000 2.358 276 V HA -0.187 3.924 4.120 -0.017 0.000 0.246 276 V C 2.443 178.643 176.094 0.176 0.000 1.047 276 V CA 1.375 63.767 62.300 0.152 0.000 1.035 276 V CB -0.388 31.478 31.823 0.071 0.000 0.658 276 V HN 0.127 nan 8.190 nan 0.000 0.452 277 R N 0.089 120.618 120.500 0.048 0.000 2.105 277 R HA -0.194 4.136 4.340 -0.017 0.000 0.239 277 R C 2.283 178.622 176.300 0.066 0.000 1.135 277 R CA 1.765 57.882 56.100 0.028 0.000 0.967 277 R CB -0.326 29.973 30.300 -0.002 0.000 0.861 277 R HN 0.621 nan 8.270 nan 0.000 0.442 278 E N -0.265 119.961 120.200 0.044 0.000 2.072 278 E HA -0.210 4.131 4.350 -0.017 0.000 0.191 278 E C 1.704 178.274 176.600 -0.049 0.000 0.985 278 E CA 1.023 57.398 56.400 -0.042 0.000 0.801 278 E CB -0.155 29.535 29.700 -0.017 0.000 0.750 278 E HN 0.312 nan 8.360 nan 0.000 0.452 279 Y N 0.236 120.522 120.300 -0.023 0.000 2.145 279 Y HA -0.317 4.219 4.550 -0.024 0.000 0.286 279 Y C 1.866 177.715 175.900 -0.085 0.000 1.145 279 Y CA 1.599 59.679 58.100 -0.034 0.000 1.148 279 Y CB -0.364 38.133 38.460 0.062 0.000 0.981 279 Y HN 0.041 nan 8.280 nan 0.000 0.507 280 Y N -0.168 120.070 120.300 -0.103 0.000 2.128 280 Y HA -0.272 4.293 4.550 0.026 0.000 0.284 280 Y C 2.705 178.430 175.900 -0.291 0.000 1.154 280 Y CA 1.542 59.569 58.100 -0.122 0.000 1.149 280 Y CB -1.201 37.403 38.460 0.240 0.000 0.976 280 Y HN 0.254 nan 8.280 nan 0.000 0.505 281 A N -0.298 122.457 122.820 -0.108 0.000 1.902 281 A HA -0.269 4.041 4.320 -0.017 0.000 0.217 281 A C 2.113 179.428 177.584 -0.449 0.000 1.181 281 A CA 1.938 53.814 52.037 -0.268 0.000 0.623 281 A CB -0.734 17.963 19.000 -0.505 0.000 0.818 281 A HN 0.564 nan 8.150 nan 0.000 0.443 282 Q N -0.921 118.522 119.800 -0.596 0.000 2.050 282 Q HA -0.190 4.140 4.340 -0.017 0.000 0.202 282 Q C 2.364 178.114 176.000 -0.418 0.000 0.980 282 Q CA 1.506 57.067 55.803 -0.402 0.000 0.840 282 Q CB -0.214 28.308 28.738 -0.359 0.000 0.898 282 Q HN 0.573 nan 8.270 nan 0.000 0.424 283 Q N 0.545 119.854 119.800 -0.819 0.000 2.124 283 Q HA -0.215 4.115 4.340 -0.017 0.000 0.202 283 Q C 1.939 177.540 176.000 -0.666 0.000 0.977 283 Q CA 1.462 56.624 55.803 -1.069 0.000 0.850 283 Q CB -0.228 27.158 28.738 -2.254 0.000 0.901 283 Q HN 0.476 nan 8.270 nan 0.000 0.429 284 Q N 0.036 119.544 119.800 -0.487 0.000 2.079 284 Q HA -0.145 4.185 4.340 -0.017 0.000 0.200 284 Q C 2.084 178.202 176.000 0.198 0.000 0.974 284 Q CA 0.849 56.746 55.803 0.157 0.000 0.840 284 Q CB -0.054 28.911 28.738 0.378 0.000 0.898 284 Q HN 0.260 nan 8.270 nan 0.000 0.430 285 L N 1.224 122.496 121.223 0.082 0.000 2.017 285 L HA -0.198 4.132 4.340 -0.017 0.000 0.208 285 L C 1.947 178.800 176.870 -0.027 0.000 1.073 285 L CA 2.262 57.126 54.840 0.041 0.000 0.745 285 L CB -0.796 41.354 42.059 0.151 0.000 0.894 285 L HN 0.283 nan 8.230 nan 0.000 0.432 286 N N -0.641 118.043 118.700 -0.028 0.000 2.149 286 N HA -0.238 4.492 4.740 -0.017 0.000 0.188 286 N C 1.937 177.508 175.510 0.102 0.000 1.019 286 N CA 1.688 54.736 53.050 -0.005 0.000 0.857 286 N CB -0.378 38.092 38.487 -0.030 0.000 0.997 286 N HN 0.494 nan 8.380 nan 0.000 0.426 287 L N -0.235 121.071 121.223 0.138 0.000 2.046 287 L HA -0.118 4.212 4.340 -0.017 0.000 0.208 287 L C 2.079 179.058 176.870 0.181 0.000 1.077 287 L CA 1.084 56.080 54.840 0.259 0.000 0.747 287 L CB -0.404 41.962 42.059 0.512 0.000 0.896 287 L HN 0.325 nan 8.230 nan 0.000 0.432 288 L N 0.571 121.687 121.223 -0.178 0.000 2.046 288 L HA -0.232 4.098 4.340 -0.017 0.000 0.208 288 L C 2.146 178.927 176.870 -0.149 0.000 1.077 288 L CA 1.806 56.299 54.840 -0.579 0.000 0.747 288 L CB -0.871 40.659 42.059 -0.883 0.000 0.896 288 L HN 0.271 nan 8.230 nan 0.000 0.432 289 N N -0.832 117.795 118.700 -0.122 0.000 2.205 289 N HA -0.200 4.530 4.740 -0.017 0.000 0.186 289 N C 1.839 177.265 175.510 -0.139 0.000 1.015 289 N CA 1.401 54.374 53.050 -0.128 0.000 0.862 289 N CB -0.566 37.820 38.487 -0.169 0.000 0.986 289 N HN 0.553 nan 8.380 nan 0.000 0.429 290 H N -1.173 117.845 119.070 -0.087 0.000 2.491 290 H HA -0.003 4.542 4.556 -0.018 0.000 0.290 290 H C 1.241 176.471 175.328 -0.163 0.000 1.050 290 H CA 0.749 56.708 56.048 -0.148 0.000 1.309 290 H CB 0.031 29.659 29.762 -0.224 0.000 1.392 290 H HN 0.220 nan 8.280 nan 0.000 0.554 291 F N 0.101 120.074 119.950 0.038 0.000 2.262 291 F HA -0.081 4.435 4.527 -0.019 0.000 0.292 291 F C 2.737 178.488 175.800 -0.081 0.000 1.081 291 F CA 1.472 59.427 58.000 -0.076 0.000 1.355 291 F CB -0.172 38.733 39.000 -0.159 0.000 1.069 291 F HN 0.108 nan 8.300 nan 0.000 0.506 292 T N -3.212 111.430 114.554 0.145 0.000 3.037 292 T HA 0.096 4.436 4.350 -0.017 0.000 0.252 292 T C 0.793 175.604 174.700 0.186 0.000 1.073 292 T CA 0.042 62.218 62.100 0.127 0.000 1.091 292 T CB -0.032 68.862 68.868 0.044 0.000 0.935 292 T HN -0.137 nan 8.240 nan 0.000 0.488 293 Q N 0.576 120.406 119.800 0.050 0.000 2.235 293 Q HA 0.671 5.001 4.340 -0.017 0.000 0.250 293 Q C 1.262 176.988 176.000 -0.458 0.000 0.909 293 Q CA 0.060 55.776 55.803 -0.145 0.000 0.910 293 Q CB 1.546 30.173 28.738 -0.186 0.000 1.223 293 Q HN 0.318 nan 8.270 nan 0.000 0.432 294 A N 2.625 124.966 122.820 -0.798 0.000 1.978 294 A HA -0.197 4.113 4.320 -0.017 0.000 0.220 294 A C 1.452 178.605 177.584 -0.719 0.000 1.170 294 A CA 1.811 53.027 52.037 -1.368 0.000 0.636 294 A CB -0.192 18.331 19.000 -0.794 0.000 0.810 294 A HN 0.760 nan 8.150 nan 0.000 0.448 295 E N 0.575 120.536 120.200 -0.397 0.000 2.489 295 E HA 0.110 4.450 4.350 -0.017 0.000 0.193 295 E C 0.854 177.352 176.600 -0.170 0.000 1.057 295 E CA 0.402 56.665 56.400 -0.228 0.000 0.866 295 E CB -0.680 28.911 29.700 -0.182 0.000 0.916 295 E HN 0.357 nan 8.360 nan 0.000 0.500 296 G N 1.401 110.093 108.800 -0.181 0.000 2.491 296 G HA2 -0.017 3.933 3.960 -0.017 0.000 0.242 296 G HA3 -0.017 3.933 3.960 -0.017 0.000 0.242 296 G C 0.034 174.988 174.900 0.090 0.000 1.266 296 G CA -0.316 44.733 45.100 -0.085 0.000 0.844 296 G HN -0.086 nan 8.290 nan 0.000 0.571 297 D N 0.613 121.164 120.400 0.252 0.000 2.218 297 D HA -0.082 4.548 4.640 -0.017 0.000 0.204 297 D C 1.948 178.206 176.300 -0.070 0.000 0.976 297 D CA 0.965 54.997 54.000 0.054 0.000 0.853 297 D CB 0.145 40.905 40.800 -0.066 0.000 0.939 297 D HN 0.295 nan 8.370 nan 0.000 0.481 298 L N -0.048 121.100 121.223 -0.125 0.000 2.965 298 L HA 0.221 4.551 4.340 -0.017 0.000 0.254 298 L C 0.083 176.953 176.870 0.001 0.000 1.220 298 L CA -0.725 53.956 54.840 -0.265 0.000 1.023 298 L CB 0.034 41.590 42.059 -0.839 0.000 1.355 298 L HN -0.138 nan 8.230 nan 0.000 0.545 299 F N 2.643 122.559 119.950 -0.057 0.000 2.590 299 F HA -0.035 4.481 4.527 -0.018 0.000 0.389 299 F C 1.404 177.213 175.800 0.015 0.000 1.049 299 F CA -0.254 57.733 58.000 -0.021 0.000 1.199 299 F CB 0.542 39.533 39.000 -0.015 0.000 1.058 299 F HN 0.130 nan 8.300 nan 0.000 0.556 300 I N 3.074 123.288 120.570 -0.593 0.000 3.226 300 I HA 0.447 4.607 4.170 -0.017 0.000 0.277 300 I C 0.883 176.653 176.117 -0.579 0.000 1.243 300 I CA 0.561 61.529 61.300 -0.553 0.000 1.459 300 I CB -0.697 36.858 38.000 -0.742 0.000 1.093 300 I HN 0.783 nan 8.210 nan 0.000 0.453 301 G N 0.710 108.766 108.800 -1.240 0.000 2.592 301 G HA2 0.014 3.964 3.960 -0.017 0.000 0.685 301 G HA3 0.014 3.964 3.960 -0.017 0.000 0.685 301 G C -0.187 174.579 174.900 -0.223 0.000 1.278 301 G CA -0.191 44.544 45.100 -0.608 0.000 0.822 301 G HN 0.244 nan 8.290 nan 0.000 0.652 302 D N 0.177 120.679 120.400 0.170 0.000 2.347 302 D HA 0.053 4.683 4.640 -0.017 0.000 0.215 302 D C 1.699 178.091 176.300 0.153 0.000 0.976 302 D CA 1.782 55.937 54.000 0.257 0.000 0.884 302 D CB -0.496 40.483 40.800 0.299 0.000 0.915 302 D HN 1.003 nan 8.370 nan 0.000 0.526 303 H N -2.396 116.688 119.070 0.023 0.000 2.539 303 H HA 0.145 4.691 4.556 -0.015 0.000 0.267 303 H C -0.505 174.747 175.328 -0.127 0.000 0.982 303 H CA -0.206 55.792 56.048 -0.082 0.000 1.146 303 H CB -0.696 28.962 29.762 -0.173 0.000 1.382 303 H HN 0.421 nan 8.280 nan 0.000 0.577 304 Y N 2.054 122.209 120.300 -0.242 0.000 2.299 304 Y HA 0.211 4.752 4.550 -0.015 0.000 0.326 304 Y C 0.845 176.768 175.900 0.039 0.000 1.164 304 Y CA -0.601 57.434 58.100 -0.108 0.000 1.234 304 Y CB 1.331 39.709 38.460 -0.137 0.000 1.219 304 Y HN -0.026 nan 8.280 nan 0.000 0.497 305 K N 4.068 124.635 120.400 0.278 0.000 2.276 305 K HA 0.311 4.621 4.320 -0.017 0.000 0.283 305 K C -1.140 175.653 176.600 0.322 0.000 1.044 305 K CA -0.462 55.960 56.287 0.225 0.000 0.944 305 K CB 0.366 32.993 32.500 0.211 0.000 1.012 305 K HN 0.519 nan 8.250 nan 0.000 0.472 306 I N 5.482 126.157 120.570 0.175 0.000 2.331 306 I HA 0.224 4.384 4.170 -0.017 0.000 0.292 306 I C -0.385 175.801 176.117 0.115 0.000 0.998 306 I CA -0.503 60.960 61.300 0.272 0.000 1.267 306 I CB 0.310 38.444 38.000 0.223 0.000 1.386 306 I HN 0.597 nan 8.210 nan 0.000 0.476 307 Y N 5.243 125.671 120.300 0.214 0.000 2.549 307 Y HA 0.513 5.052 4.550 -0.019 0.000 0.339 307 Y C -0.438 175.639 175.900 0.294 0.000 1.053 307 Y CA -0.907 57.304 58.100 0.186 0.000 1.105 307 Y CB 2.461 40.980 38.460 0.099 0.000 1.258 307 Y HN 0.416 nan 8.280 nan 0.000 0.478 308 F N 2.675 122.784 119.950 0.266 0.000 2.477 308 F HA 0.517 5.029 4.527 -0.025 0.000 0.335 308 F C -0.911 174.992 175.800 0.171 0.000 1.130 308 F CA -1.628 56.516 58.000 0.239 0.000 0.948 308 F CB 1.269 40.406 39.000 0.229 0.000 1.154 308 F HN 0.289 nan 8.300 nan 0.000 0.439 309 K N 5.079 125.313 120.400 -0.276 0.000 2.423 309 K HA 0.535 4.845 4.320 -0.017 0.000 0.234 309 K C 0.052 176.216 176.600 -0.728 0.000 1.051 309 K CA -0.313 55.733 56.287 -0.403 0.000 1.021 309 K CB 0.542 32.976 32.500 -0.110 0.000 1.474 309 K HN 0.769 nan 8.250 nan 0.000 0.474 310 G N 2.085 110.168 108.800 -1.196 0.000 2.614 310 G HA2 -0.030 3.920 3.960 -0.017 0.000 0.239 310 G HA3 -0.030 3.920 3.960 -0.017 0.000 0.239 310 G C -0.635 174.123 174.900 -0.236 0.000 1.240 310 G CA -0.357 44.268 45.100 -0.791 0.000 0.842 310 G HN 0.727 nan 8.290 nan 0.000 0.584 311 H N 2.128 121.144 119.070 -0.090 0.000 2.848 311 H HA 0.059 4.617 4.556 0.003 0.000 0.341 311 H C -1.312 173.995 175.328 -0.035 0.000 1.060 311 H CA -1.258 54.772 56.048 -0.030 0.000 1.444 311 H CB 1.564 31.353 29.762 0.047 0.000 1.446 311 H HN 0.092 nan 8.280 nan 0.000 0.583 312 P HA -0.155 nan 4.420 nan 0.000 0.217 312 P C 0.772 178.127 177.300 0.092 0.000 1.148 312 P CA 1.423 64.472 63.100 -0.084 0.000 0.834 312 P CB 0.360 31.935 31.700 -0.209 0.000 0.783 313 R N -1.778 118.944 120.500 0.370 0.000 2.546 313 R HA 0.298 4.628 4.340 -0.017 0.000 0.320 313 R C 1.897 178.281 176.300 0.141 0.000 1.021 313 R CA 0.269 56.490 56.100 0.201 0.000 1.088 313 R CB -0.837 29.556 30.300 0.155 0.000 1.278 313 R HN 0.166 nan 8.270 nan 0.000 0.557 314 G N 0.804 109.720 108.800 0.194 0.000 2.422 314 G HA2 -0.112 3.838 3.960 -0.017 0.000 0.218 314 G HA3 -0.112 3.838 3.960 -0.017 0.000 0.218 314 G C 1.059 176.042 174.900 0.139 0.000 1.146 314 G CA 0.931 46.133 45.100 0.171 0.000 0.769 314 G HN 0.499 nan 8.290 nan 0.000 0.547 315 G N 1.177 110.052 108.800 0.124 0.000 2.629 315 G HA2 -0.430 3.520 3.960 -0.017 0.000 0.313 315 G HA3 -0.430 3.520 3.960 -0.017 0.000 0.313 315 G C 1.340 176.318 174.900 0.130 0.000 1.217 315 G CA 1.310 46.470 45.100 0.100 0.000 0.994 315 G HN 0.806 nan 8.290 nan 0.000 0.549 316 E N 1.484 121.751 120.200 0.112 0.000 2.265 316 E HA -0.061 4.279 4.350 -0.017 0.000 0.196 316 E C 2.695 179.402 176.600 0.178 0.000 0.996 316 E CA 1.679 58.157 56.400 0.131 0.000 0.832 316 E CB -0.231 29.528 29.700 0.099 0.000 0.756 316 E HN 0.760 nan 8.360 nan 0.000 0.491 317 I N 1.538 122.213 120.570 0.176 0.000 2.226 317 I HA -0.266 3.894 4.170 -0.017 0.000 0.245 317 I C 2.027 178.339 176.117 0.326 0.000 1.100 317 I CA 1.232 62.668 61.300 0.227 0.000 1.374 317 I CB -0.484 37.658 38.000 0.236 0.000 1.057 317 I HN 0.054 nan 8.210 nan 0.000 0.413 318 N N 1.030 119.940 118.700 0.349 0.000 2.106 318 N HA -0.164 4.566 4.740 -0.017 0.000 0.188 318 N C 1.433 177.161 175.510 0.363 0.000 1.029 318 N CA 1.407 54.756 53.050 0.497 0.000 0.848 318 N CB -0.546 38.185 38.487 0.406 0.000 1.007 318 N HN 0.313 nan 8.380 nan 0.000 0.423 319 D N 0.108 120.658 120.400 0.250 0.000 2.123 319 D HA -0.183 4.447 4.640 -0.017 0.000 0.196 319 D C 1.827 178.211 176.300 0.140 0.000 0.992 319 D CA 0.791 54.894 54.000 0.172 0.000 0.833 319 D CB -0.606 40.278 40.800 0.140 0.000 0.954 319 D HN 0.306 nan 8.370 nan 0.000 0.455 320 Y N 1.344 121.677 120.300 0.055 0.000 2.114 320 Y HA -0.245 4.296 4.550 -0.014 0.000 0.282 320 Y C 2.214 178.088 175.900 -0.043 0.000 1.165 320 Y CA 1.267 59.375 58.100 0.013 0.000 1.148 320 Y CB -0.173 38.303 38.460 0.026 0.000 0.972 320 Y HN -0.106 nan 8.280 nan 0.000 0.504 321 I N 0.002 120.583 120.570 0.018 0.000 2.127 321 I HA -0.340 3.820 4.170 -0.017 0.000 0.241 321 I C 2.453 178.427 176.117 -0.239 0.000 1.075 321 I CA 1.615 62.773 61.300 -0.236 0.000 1.334 321 I CB -1.564 36.009 38.000 -0.713 0.000 1.040 321 I HN 0.329 nan 8.210 nan 0.000 0.405 322 L N 0.437 121.579 121.223 -0.134 0.000 2.083 322 L HA -0.211 4.119 4.340 -0.017 0.000 0.209 322 L C 2.183 179.006 176.870 -0.079 0.000 1.083 322 L CA 1.180 55.987 54.840 -0.055 0.000 0.752 322 L CB -0.733 41.363 42.059 0.062 0.000 0.899 322 L HN 0.303 nan 8.230 nan 0.000 0.433 323 N N 0.014 118.654 118.700 -0.100 0.000 2.309 323 N HA -0.123 4.607 4.740 -0.017 0.000 0.182 323 N C 1.269 176.666 175.510 -0.189 0.000 1.018 323 N CA 0.955 53.929 53.050 -0.126 0.000 0.876 323 N CB -0.173 38.240 38.487 -0.124 0.000 0.972 323 N HN 0.410 nan 8.380 nan 0.000 0.434 324 N N -0.505 118.037 118.700 -0.264 0.000 2.181 324 N HA 0.173 4.903 4.740 -0.017 0.000 0.207 324 N C -0.052 175.335 175.510 -0.204 0.000 1.182 324 N CA -0.024 52.851 53.050 -0.291 0.000 0.893 324 N CB 1.301 39.484 38.487 -0.508 0.000 1.032 324 N HN 0.071 nan 8.380 nan 0.000 0.513 325 A N 1.272 123.988 122.820 -0.173 0.000 2.282 325 A HA 0.686 4.996 4.320 -0.017 0.000 0.324 325 A C -0.028 177.499 177.584 -0.095 0.000 1.119 325 A CA -0.399 51.557 52.037 -0.136 0.000 0.880 325 A CB 1.191 20.100 19.000 -0.152 0.000 1.294 325 A HN 0.165 nan 8.150 nan 0.000 0.493 326 K N -0.495 119.861 120.400 -0.072 0.000 2.509 326 K HA 0.493 4.804 4.320 -0.017 0.000 0.266 326 K C -0.784 175.795 176.600 -0.034 0.000 0.987 326 K CA -0.847 55.410 56.287 -0.051 0.000 0.868 326 K CB 1.039 33.511 32.500 -0.048 0.000 1.421 326 K HN 0.486 nan 8.250 nan 0.000 0.444 327 N N 0.059 118.742 118.700 -0.029 0.000 2.721 327 N HA -0.212 4.518 4.740 -0.017 0.000 0.249 327 N C -1.041 174.452 175.510 -0.027 0.000 1.072 327 N CA 1.049 54.084 53.050 -0.025 0.000 0.710 327 N CB -1.101 37.380 38.487 -0.010 0.000 0.993 327 N HN 0.703 nan 8.380 nan 0.000 0.547 328 I N 0.100 120.653 120.570 -0.028 0.000 2.509 328 I HA 0.218 4.378 4.170 -0.017 0.000 0.293 328 I C -0.213 175.880 176.117 -0.039 0.000 1.020 328 I CA -0.390 60.903 61.300 -0.012 0.000 1.088 328 I CB 1.575 39.597 38.000 0.037 0.000 1.267 328 I HN -0.099 nan 8.210 nan 0.000 0.430 329 T N 6.360 120.839 114.554 -0.125 0.000 2.743 329 T HA 0.202 4.542 4.350 -0.017 0.000 0.292 329 T C -0.043 174.700 174.700 0.071 0.000 0.972 329 T CA -0.376 61.636 62.100 -0.147 0.000 0.967 329 T CB 0.166 68.724 68.868 -0.518 0.000 0.926 329 T HN 0.535 nan 8.240 nan 0.000 0.459 330 N N 3.653 122.426 118.700 0.121 0.000 2.513 330 N HA 0.195 4.925 4.740 -0.017 0.000 0.268 330 N C -0.755 174.835 175.510 0.134 0.000 1.180 330 N CA -0.133 53.030 53.050 0.187 0.000 0.948 330 N CB 0.548 39.140 38.487 0.176 0.000 1.083 330 N HN 0.516 nan 8.380 nan 0.000 0.455 331 I N 4.655 125.286 120.570 0.102 0.000 2.355 331 I HA 0.271 4.431 4.170 -0.017 0.000 0.288 331 I C -2.126 173.974 176.117 -0.028 0.000 0.999 331 I CA -2.202 59.121 61.300 0.039 0.000 1.163 331 I CB 1.767 39.786 38.000 0.032 0.000 1.316 331 I HN 0.346 nan 8.210 nan 0.000 0.454 332 P HA -0.131 nan 4.420 nan 0.000 0.259 332 P C 0.609 177.870 177.300 -0.065 0.000 1.163 332 P CA 0.354 63.433 63.100 -0.035 0.000 0.760 332 P CB 0.763 32.443 31.700 -0.033 0.000 0.762 333 A N 4.329 127.100 122.820 -0.081 0.000 1.978 333 A HA -0.255 4.055 4.320 -0.017 0.000 0.220 333 A C 1.991 179.507 177.584 -0.114 0.000 1.170 333 A CA 2.006 53.974 52.037 -0.116 0.000 0.636 333 A CB -1.087 17.869 19.000 -0.074 0.000 0.810 333 A HN 0.516 nan 8.150 nan 0.000 0.448 334 N N -0.440 118.197 118.700 -0.104 0.000 2.515 334 N HA 0.045 4.775 4.740 -0.017 0.000 0.185 334 N C 0.046 175.500 175.510 -0.094 0.000 1.109 334 N CA 0.162 53.120 53.050 -0.152 0.000 0.903 334 N CB -0.447 37.923 38.487 -0.196 0.000 0.969 334 N HN 0.508 nan 8.380 nan 0.000 0.450 335 I N 1.064 121.612 120.570 -0.037 0.000 2.363 335 I HA 0.023 4.183 4.170 -0.017 0.000 0.292 335 I C 0.210 176.326 176.117 -0.002 0.000 1.075 335 I CA -0.232 61.085 61.300 0.027 0.000 1.333 335 I CB 0.545 38.593 38.000 0.080 0.000 1.415 335 I HN -0.052 nan 8.210 nan 0.000 0.502 336 S N 5.831 121.548 115.700 0.029 0.000 2.546 336 S HA -0.047 4.413 4.470 -0.017 0.000 0.290 336 S C 0.997 175.580 174.600 -0.028 0.000 1.290 336 S CA -0.358 57.853 58.200 0.018 0.000 1.069 336 S CB 0.227 63.481 63.200 0.091 0.000 0.846 336 S HN 0.571 nan 8.310 nan 0.000 0.495 337 F N 3.517 123.360 119.950 -0.177 0.000 2.147 337 F HA -0.224 4.292 4.527 -0.019 0.000 0.301 337 F C 1.778 177.412 175.800 -0.277 0.000 1.084 337 F CA 1.925 59.783 58.000 -0.236 0.000 1.268 337 F CB -0.168 38.653 39.000 -0.298 0.000 1.009 337 F HN 0.625 nan 8.300 nan 0.000 0.486 338 E N -0.244 119.897 120.200 -0.097 0.000 2.333 338 E HA -0.128 4.212 4.350 -0.017 0.000 0.198 338 E C 2.185 178.583 176.600 -0.337 0.000 1.007 338 E CA 0.997 57.217 56.400 -0.300 0.000 0.845 338 E CB -0.396 29.010 29.700 -0.490 0.000 0.766 338 E HN 0.338 nan 8.360 nan 0.000 0.507 339 V N 0.892 120.615 119.914 -0.318 0.000 2.490 339 V HA -0.232 3.878 4.120 -0.017 0.000 0.250 339 V C 1.995 177.660 176.094 -0.716 0.000 1.061 339 V CA 1.287 63.308 62.300 -0.464 0.000 1.064 339 V CB -0.478 31.060 31.823 -0.475 0.000 0.670 339 V HN 0.346 nan 8.190 nan 0.000 0.461 340 L N -0.921 119.892 121.223 -0.683 0.000 2.093 340 L HA -0.190 4.140 4.340 -0.017 0.000 0.208 340 L C 2.447 179.025 176.870 -0.486 0.000 1.085 340 L CA 1.938 56.402 54.840 -0.627 0.000 0.755 340 L CB -0.621 41.023 42.059 -0.692 0.000 0.904 340 L HN 0.382 nan 8.230 nan 0.000 0.435 341 M N -0.022 119.302 119.600 -0.460 0.000 2.132 341 M HA -0.211 4.260 4.480 -0.017 0.000 0.263 341 M C 2.385 178.543 176.300 -0.237 0.000 1.065 341 M CA 1.759 56.876 55.300 -0.304 0.000 1.122 341 M CB 0.022 32.443 32.600 -0.298 0.000 1.365 341 M HN 0.148 nan 8.290 nan 0.000 0.411 342 M N -0.337 119.087 119.600 -0.294 0.000 2.117 342 M HA -0.141 4.329 4.480 -0.017 0.000 0.262 342 M C 1.858 177.956 176.300 -0.337 0.000 1.065 342 M CA 2.180 57.310 55.300 -0.283 0.000 1.114 342 M CB -0.691 31.628 32.600 -0.468 0.000 1.361 342 M HN 0.451 nan 8.290 nan 0.000 0.408 343 T N -2.863 111.412 114.554 -0.464 0.000 3.129 343 T HA 0.317 4.657 4.350 -0.017 0.000 0.251 343 T C 1.325 175.952 174.700 -0.122 0.000 1.117 343 T CA 0.375 62.294 62.100 -0.302 0.000 1.034 343 T CB -0.236 68.384 68.868 -0.413 0.000 0.968 343 T HN 0.632 nan 8.240 nan 0.000 0.526 344 G N 1.491 110.210 108.800 -0.135 0.000 2.221 344 G HA2 -0.212 3.738 3.960 -0.017 0.000 0.265 344 G HA3 -0.212 3.738 3.960 -0.017 0.000 0.265 344 G C 0.244 175.096 174.900 -0.081 0.000 1.041 344 G CA 0.328 45.381 45.100 -0.078 0.000 0.807 344 G HN 0.609 nan 8.290 nan 0.000 0.502 345 L N -0.102 121.041 121.223 -0.133 0.000 3.141 345 L HA 0.402 4.732 4.340 -0.017 0.000 0.267 345 L C 1.165 177.923 176.870 -0.186 0.000 1.281 345 L CA -0.519 54.255 54.840 -0.110 0.000 1.037 345 L CB 0.220 42.262 42.059 -0.027 0.000 1.407 345 L HN 0.172 nan 8.230 nan 0.000 0.566 346 L N 2.262 123.368 121.223 -0.195 0.000 2.456 346 L HA 0.206 4.536 4.340 -0.017 0.000 0.272 346 L C -1.532 175.255 176.870 -0.138 0.000 1.189 346 L CA -1.327 53.385 54.840 -0.213 0.000 0.846 346 L CB 0.298 42.266 42.059 -0.151 0.000 1.111 346 L HN 0.021 nan 8.230 nan 0.000 0.475 347 P HA 0.139 nan 4.420 nan 0.000 0.279 347 P C -0.403 176.909 177.300 0.021 0.000 1.282 347 P CA -0.472 62.585 63.100 -0.072 0.000 0.788 347 P CB 0.957 32.589 31.700 -0.114 0.000 1.139 348 D N -0.840 119.626 120.400 0.109 0.000 2.117 348 D HA -0.042 4.588 4.640 -0.017 0.000 0.198 348 D C 0.376 176.762 176.300 0.142 0.000 0.982 348 D CA 1.767 55.866 54.000 0.165 0.000 0.828 348 D CB 0.094 41.081 40.800 0.312 0.000 0.967 348 D HN 0.208 nan 8.370 nan 0.000 0.464 349 K N -0.097 120.379 120.400 0.127 0.000 2.422 349 K HA 0.548 4.858 4.320 -0.017 0.000 0.251 349 K C -1.098 175.467 176.600 -0.058 0.000 0.933 349 K CA -0.785 55.558 56.287 0.094 0.000 0.798 349 K CB 3.156 35.726 32.500 0.116 0.000 1.238 349 K HN -0.255 nan 8.250 nan 0.000 0.428 350 V N 0.323 120.189 119.914 -0.080 0.000 2.709 350 V HA 0.835 4.945 4.120 -0.017 0.000 0.308 350 V C 0.028 176.051 176.094 -0.118 0.000 1.062 350 V CA -0.879 61.255 62.300 -0.276 0.000 0.901 350 V CB 2.105 33.822 31.823 -0.177 0.000 1.003 350 V HN 0.902 nan 8.190 nan 0.000 0.425 351 G N 1.070 109.658 108.800 -0.354 0.000 2.720 351 G HA2 0.865 4.815 3.960 -0.017 0.000 0.295 351 G HA3 0.865 4.815 3.960 -0.017 0.000 0.295 351 G C -0.469 174.344 174.900 -0.146 0.000 1.437 351 G CA 0.199 45.221 45.100 -0.131 0.000 0.886 351 G HN 1.396 nan 8.290 nan 0.000 0.509 352 G N -1.386 107.474 108.800 0.100 0.000 2.356 352 G HA2 0.482 4.432 3.960 -0.017 0.000 0.266 352 G HA3 0.482 4.432 3.960 -0.017 0.000 0.266 352 G C -1.269 173.599 174.900 -0.053 0.000 1.312 352 G CA 0.076 45.169 45.100 -0.012 0.000 0.922 352 G HN 1.317 nan 8.290 nan 0.000 0.480 353 V N 1.693 121.539 119.914 -0.114 0.000 2.649 353 V HA 0.531 4.641 4.120 -0.017 0.000 0.292 353 V C 1.434 177.342 176.094 -0.309 0.000 1.055 353 V CA 0.227 62.375 62.300 -0.253 0.000 1.023 353 V CB 1.003 32.682 31.823 -0.241 0.000 0.992 353 V HN 1.862 nan 8.190 nan 0.000 0.480 354 A N 4.154 126.591 122.820 -0.639 0.000 2.598 354 A HA 0.343 4.653 4.320 -0.017 0.000 0.239 354 A C 0.497 178.043 177.584 -0.063 0.000 1.032 354 A CA 1.081 52.707 52.037 -0.685 0.000 0.760 354 A CB -0.069 18.081 19.000 -1.417 0.000 0.946 354 A HN 1.022 nan 8.150 nan 0.000 0.512 355 S N 1.185 117.042 115.700 0.263 0.000 2.550 355 S HA 0.467 4.927 4.470 -0.017 0.000 0.270 355 S C 1.059 175.926 174.600 0.445 0.000 1.145 355 S CA 0.078 58.496 58.200 0.363 0.000 0.852 355 S CB 1.408 64.731 63.200 0.206 0.000 1.119 355 S HN 0.822 nan 8.310 nan 0.000 0.465 356 S N 1.743 117.591 115.700 0.248 0.000 2.402 356 S HA -0.150 4.310 4.470 -0.017 0.000 0.233 356 S C 1.950 176.626 174.600 0.127 0.000 1.030 356 S CA 2.011 60.251 58.200 0.067 0.000 1.003 356 S CB -0.835 62.348 63.200 -0.028 0.000 0.813 356 S HN 0.770 nan 8.310 nan 0.000 0.477 357 L N -0.895 120.308 121.223 -0.034 0.000 2.191 357 L HA -0.019 4.312 4.340 -0.017 0.000 0.212 357 L C 1.800 178.451 176.870 -0.365 0.000 1.103 357 L CA 1.663 56.324 54.840 -0.297 0.000 0.769 357 L CB -1.306 40.362 42.059 -0.651 0.000 0.908 357 L HN 0.122 nan 8.230 nan 0.000 0.438 358 Y N -1.153 119.108 120.300 -0.066 0.000 2.571 358 Y HA -0.001 4.537 4.550 -0.021 0.000 0.294 358 Y C 1.870 177.779 175.900 0.015 0.000 1.141 358 Y CA 0.797 58.844 58.100 -0.089 0.000 1.308 358 Y CB -0.544 37.834 38.460 -0.137 0.000 1.002 358 Y HN 0.140 nan 8.280 nan 0.000 0.551 359 F N -0.919 119.057 119.950 0.042 0.000 2.456 359 F HA -0.101 4.417 4.527 -0.015 0.000 0.298 359 F C 2.192 178.021 175.800 0.049 0.000 1.104 359 F CA 1.096 59.130 58.000 0.056 0.000 1.435 359 F CB -0.370 38.670 39.000 0.068 0.000 1.078 359 F HN -0.006 nan 8.300 nan 0.000 0.546 360 S N -1.203 114.586 115.700 0.148 0.000 2.629 360 S HA 0.253 4.713 4.470 -0.017 0.000 0.236 360 S C 0.137 174.683 174.600 -0.091 0.000 1.010 360 S CA -0.366 57.835 58.200 0.001 0.000 0.981 360 S CB -0.368 62.656 63.200 -0.294 0.000 0.919 360 S HN 0.047 nan 8.310 nan 0.000 0.514 361 L N 3.642 124.830 121.223 -0.060 0.000 2.367 361 L HA 0.497 4.827 4.340 -0.017 0.000 0.275 361 L C -2.605 174.263 176.870 -0.003 0.000 1.129 361 L CA -1.777 53.035 54.840 -0.047 0.000 0.839 361 L CB -0.035 41.968 42.059 -0.093 0.000 1.133 361 L HN -0.042 nan 8.230 nan 0.000 0.453 362 P HA 0.097 nan 4.420 nan 0.000 0.262 362 P C 0.447 177.759 177.300 0.020 0.000 1.182 362 P CA 0.440 63.550 63.100 0.017 0.000 0.761 362 P CB 0.420 32.130 31.700 0.016 0.000 0.795 363 K N 3.165 123.576 120.400 0.018 0.000 2.113 363 K HA -0.249 4.061 4.320 -0.017 0.000 0.208 363 K C 1.578 178.187 176.600 0.015 0.000 1.047 363 K CA 2.155 58.450 56.287 0.012 0.000 0.928 363 K CB -1.460 31.045 32.500 0.007 0.000 0.716 363 K HN 0.634 nan 8.250 nan 0.000 0.446 364 E N 0.031 120.245 120.200 0.022 0.000 2.338 364 E HA -0.044 4.296 4.350 -0.017 0.000 0.197 364 E C 1.696 178.320 176.600 0.040 0.000 1.007 364 E CA 1.107 57.525 56.400 0.029 0.000 0.849 364 E CB 0.159 29.879 29.700 0.034 0.000 0.774 364 E HN 0.634 nan 8.360 nan 0.000 0.506 365 K N 0.113 120.537 120.400 0.039 0.000 2.374 365 K HA 0.194 4.504 4.320 -0.017 0.000 0.196 365 K C -0.047 176.586 176.600 0.055 0.000 1.023 365 K CA -0.089 56.228 56.287 0.050 0.000 1.103 365 K CB 0.454 32.980 32.500 0.044 0.000 0.848 365 K HN 0.107 nan 8.250 nan 0.000 0.528 366 I N 0.860 121.459 120.570 0.047 0.000 2.471 366 I HA -0.055 4.105 4.170 -0.017 0.000 0.286 366 I C 1.378 177.511 176.117 0.026 0.000 1.079 366 I CA -0.044 61.288 61.300 0.054 0.000 1.398 366 I CB 1.565 39.574 38.000 0.014 0.000 1.403 366 I HN 0.015 nan 8.210 nan 0.000 0.530 367 S N 5.234 120.990 115.700 0.093 0.000 2.303 367 S HA 0.131 4.591 4.470 -0.017 0.000 0.207 367 S C 0.383 174.969 174.600 -0.024 0.000 1.025 367 S CA 0.758 59.041 58.200 0.138 0.000 0.953 367 S CB 0.196 63.642 63.200 0.410 0.000 0.932 367 S HN 0.618 nan 8.310 nan 0.000 0.472 368 H N -0.703 118.543 119.070 0.293 0.000 3.038 368 H HA 0.414 4.960 4.556 -0.018 0.000 0.362 368 H C -1.418 173.934 175.328 0.040 0.000 1.167 368 H CA -0.494 55.661 56.048 0.179 0.000 1.197 368 H CB 1.203 31.098 29.762 0.222 0.000 1.840 368 H HN 0.231 nan 8.280 nan 0.000 0.540 369 I N 3.744 124.260 120.570 -0.090 0.000 2.377 369 I HA 0.239 4.399 4.170 -0.017 0.000 0.293 369 I C -0.367 175.520 176.117 -0.382 0.000 0.987 369 I CA -0.593 60.433 61.300 -0.457 0.000 1.185 369 I CB 1.189 38.736 38.000 -0.754 0.000 1.341 369 I HN 0.232 nan 8.210 nan 0.000 0.455 370 I N 6.145 126.440 120.570 -0.458 0.000 2.530 370 I HA 0.429 4.589 4.170 -0.017 0.000 0.297 370 I C -0.631 175.093 176.117 -0.655 0.000 1.011 370 I CA -0.123 60.975 61.300 -0.336 0.000 1.107 370 I CB 1.459 39.424 38.000 -0.059 0.000 1.285 370 I HN 0.223 nan 8.210 nan 0.000 0.436 371 F N 2.074 121.776 119.950 -0.413 0.000 2.470 371 F HA 0.593 5.110 4.527 -0.016 0.000 0.329 371 F C 0.826 176.385 175.800 -0.401 0.000 1.072 371 F CA -0.711 57.040 58.000 -0.414 0.000 0.989 371 F CB 1.741 40.481 39.000 -0.434 0.000 1.193 371 F HN 0.448 nan 8.300 nan 0.000 0.481 372 T N -1.206 113.160 114.554 -0.314 0.000 2.874 372 T HA 0.671 5.011 4.350 -0.017 0.000 0.281 372 T C -0.072 174.700 174.700 0.120 0.000 0.994 372 T CA -0.743 61.062 62.100 -0.493 0.000 1.015 372 T CB 1.292 69.818 68.868 -0.569 0.000 1.028 372 T HN 0.605 nan 8.240 nan 0.000 0.523 386 N N 3.366 122.082 118.700 0.026 0.000 2.438 386 N HA 0.089 4.819 4.740 -0.017 0.000 0.267 386 N C -1.253 174.298 175.510 0.067 0.000 1.222 386 N CA -0.880 52.205 53.050 0.058 0.000 0.930 386 N CB 1.115 39.658 38.487 0.093 0.000 1.083 386 N HN 0.358 nan 8.380 nan 0.000 0.476 387 P HA -0.158 nan 4.420 nan 0.000 0.218 387 P C 1.271 178.696 177.300 0.209 0.000 1.149 387 P CA 1.122 64.292 63.100 0.117 0.000 0.817 387 P CB 0.045 31.799 31.700 0.090 0.000 0.785 388 Y N 0.772 121.134 120.300 0.105 0.000 2.163 388 Y HA -0.192 4.345 4.550 -0.022 0.000 0.288 388 Y C 2.387 178.367 175.900 0.134 0.000 1.136 388 Y CA 0.570 58.782 58.100 0.187 0.000 1.147 388 Y CB -0.314 38.319 38.460 0.288 0.000 0.987 388 Y HN -0.295 nan 8.280 nan 0.000 0.509 389 V N 0.910 120.823 119.914 -0.001 0.000 2.282 389 V HA -0.386 3.724 4.120 -0.017 0.000 0.249 389 V C 2.413 178.462 176.094 -0.075 0.000 1.057 389 V CA 2.065 64.132 62.300 -0.388 0.000 1.032 389 V CB -0.631 30.845 31.823 -0.580 0.000 0.645 389 V HN 0.340 nan 8.190 nan 0.000 0.447 390 K N -0.175 120.237 120.400 0.020 0.000 2.032 390 K HA -0.149 4.161 4.320 -0.017 0.000 0.209 390 K C 2.135 178.822 176.600 0.145 0.000 1.048 390 K CA 1.510 57.836 56.287 0.066 0.000 0.927 390 K CB -0.620 31.925 32.500 0.075 0.000 0.712 390 K HN 0.398 nan 8.250 nan 0.000 0.441 391 V N 1.696 121.749 119.914 0.232 0.000 2.252 391 V HA -0.321 3.789 4.120 -0.017 0.000 0.249 391 V C 2.542 178.744 176.094 0.180 0.000 1.056 391 V CA 2.060 64.536 62.300 0.294 0.000 1.022 391 V CB -0.389 31.619 31.823 0.309 0.000 0.641 391 V HN 0.373 nan 8.190 nan 0.000 0.445 392 M N -1.119 118.565 119.600 0.140 0.000 2.159 392 M HA -0.186 4.284 4.480 -0.017 0.000 0.263 392 M C 2.434 178.723 176.300 -0.018 0.000 1.063 392 M CA 1.709 57.003 55.300 -0.009 0.000 1.110 392 M CB -0.461 32.166 32.600 0.045 0.000 1.374 392 M HN 0.216 nan 8.290 nan 0.000 0.411 393 R N 0.201 120.708 120.500 0.011 0.000 2.092 393 R HA -0.073 4.257 4.340 -0.017 0.000 0.231 393 R C 2.232 178.537 176.300 0.009 0.000 1.119 393 R CA 1.238 57.335 56.100 -0.005 0.000 0.970 393 R CB 0.005 30.294 30.300 -0.018 0.000 0.864 393 R HN 0.258 nan 8.270 nan 0.000 0.440 394 R N 0.044 120.570 120.500 0.045 0.000 2.105 394 R HA -0.100 4.230 4.340 -0.017 0.000 0.239 394 R C 1.920 178.237 176.300 0.028 0.000 1.135 394 R CA 1.248 57.374 56.100 0.044 0.000 0.967 394 R CB -0.145 30.213 30.300 0.096 0.000 0.861 394 R HN 0.292 nan 8.270 nan 0.000 0.442 395 L N -0.760 120.477 121.223 0.024 0.000 2.591 395 L HA 0.171 4.501 4.340 -0.017 0.000 0.228 395 L C 1.131 177.982 176.870 -0.031 0.000 1.133 395 L CA 0.359 55.195 54.840 -0.007 0.000 0.880 395 L CB 0.178 42.195 42.059 -0.070 0.000 1.033 395 L HN 0.417 nan 8.230 nan 0.000 0.450 396 G N 0.642 109.424 108.800 -0.029 0.000 2.153 396 G HA2 -0.311 3.639 3.960 -0.017 0.000 0.252 396 G HA3 -0.311 3.639 3.960 -0.017 0.000 0.252 396 G C 0.795 175.665 174.900 -0.050 0.000 0.994 396 G CA 0.606 45.688 45.100 -0.030 0.000 0.698 396 G HN 0.406 nan 8.290 nan 0.000 0.521 397 I N 0.230 120.749 120.570 -0.086 0.000 2.353 397 I HA 0.132 4.292 4.170 -0.017 0.000 0.248 397 I C 1.782 177.846 176.117 -0.089 0.000 1.119 397 I CA 1.368 62.601 61.300 -0.112 0.000 1.417 397 I CB -0.155 37.716 38.000 -0.215 0.000 1.078 397 I HN 0.551 nan 8.210 nan 0.000 0.421 398 I N -1.413 119.117 120.570 -0.066 0.000 2.797 398 I HA 0.479 4.639 4.170 -0.017 0.000 0.307 398 I C -0.837 175.259 176.117 -0.034 0.000 1.033 398 I CA -1.062 60.212 61.300 -0.043 0.000 1.071 398 I CB 1.687 39.684 38.000 -0.005 0.000 1.255 398 I HN -0.087 nan 8.210 nan 0.000 0.445 399 D N 2.471 122.854 120.400 -0.029 0.000 2.507 399 D HA 0.334 4.964 4.640 -0.017 0.000 0.280 399 D C 0.985 177.270 176.300 -0.025 0.000 1.219 399 D CA 0.178 54.164 54.000 -0.023 0.000 1.085 399 D CB 0.243 41.032 40.800 -0.017 0.000 1.134 399 D HN 0.692 nan 8.370 nan 0.000 0.583 400 E N -0.801 119.388 120.200 -0.019 0.000 2.482 400 E HA 0.091 4.431 4.350 -0.017 0.000 0.196 400 E C 1.033 177.621 176.600 -0.021 0.000 1.047 400 E CA 0.541 56.928 56.400 -0.020 0.000 0.869 400 E CB -0.906 28.786 29.700 -0.013 0.000 0.836 400 E HN 0.581 nan 8.360 nan 0.000 0.520 401 S N 0.142 115.832 115.700 -0.016 0.000 2.589 401 S HA 0.207 4.667 4.470 -0.017 0.000 0.265 401 S C 0.461 175.046 174.600 -0.025 0.000 1.342 401 S CA -0.261 57.932 58.200 -0.011 0.000 1.005 401 S CB 1.057 64.259 63.200 0.003 0.000 0.909 401 S HN 0.324 nan 8.310 nan 0.000 0.555 402 Q N 1.273 121.063 119.800 -0.017 0.000 2.239 402 Q HA 0.180 4.510 4.340 -0.017 0.000 0.286 402 Q C -0.606 175.357 176.000 -0.062 0.000 1.102 402 Q CA 0.225 56.013 55.803 -0.025 0.000 0.936 402 Q CB -0.156 28.583 28.738 0.001 0.000 1.127 402 Q HN 0.590 nan 8.270 nan 0.000 0.380 403 V N 6.335 126.164 119.914 -0.141 0.000 2.763 403 V HA 0.033 4.143 4.120 -0.017 0.000 0.306 403 V C 0.521 176.429 176.094 -0.309 0.000 1.059 403 V CA 0.171 62.301 62.300 -0.283 0.000 1.138 403 V CB 0.536 31.992 31.823 -0.611 0.000 0.940 403 V HN 0.743 nan 8.190 nan 0.000 0.489 404 I N 5.709 126.136 120.570 -0.240 0.000 2.315 404 I HA 0.335 4.495 4.170 -0.017 0.000 0.291 404 I C -0.481 175.480 176.117 -0.259 0.000 1.006 404 I CA 0.039 61.235 61.300 -0.175 0.000 1.265 404 I CB 0.606 38.533 38.000 -0.121 0.000 1.387 404 I HN 0.387 nan 8.210 nan 0.000 0.475 405 F N 4.839 124.832 119.950 0.071 0.000 2.397 405 F HA 0.164 4.679 4.527 -0.020 0.000 0.331 405 F C 0.778 176.677 175.800 0.164 0.000 1.090 405 F CA -0.683 57.374 58.000 0.095 0.000 1.065 405 F CB 0.750 39.799 39.000 0.082 0.000 1.184 405 F HN 0.588 nan 8.300 nan 0.000 0.499 406 W N 1.255 122.648 121.300 0.156 0.000 2.595 406 W HA -0.034 4.606 4.660 -0.033 0.000 0.257 406 W C 1.165 177.702 176.519 0.030 0.000 1.267 406 W CA 0.667 58.032 57.345 0.032 0.000 1.300 406 W CB -1.521 27.930 29.460 -0.014 0.000 1.120 406 W HN 0.513 nan 8.180 nan 0.000 0.618 407 D N 0.850 121.550 120.400 0.500 0.000 2.349 407 D HA -0.074 4.556 4.640 -0.017 0.000 0.224 407 D C 1.461 177.861 176.300 0.168 0.000 1.029 407 D CA 1.119 55.282 54.000 0.271 0.000 0.879 407 D CB -0.798 40.199 40.800 0.329 0.000 0.906 407 D HN 0.250 nan 8.370 nan 0.000 0.528 408 S N -0.470 115.333 115.700 0.172 0.000 2.577 408 S HA 0.195 4.655 4.470 -0.017 0.000 0.219 408 S C 0.490 175.098 174.600 0.014 0.000 0.962 408 S CA -0.746 57.514 58.200 0.099 0.000 0.921 408 S CB -0.477 62.805 63.200 0.136 0.000 0.789 408 S HN 0.149 nan 8.310 nan 0.000 0.497 409 L N 3.031 124.242 121.223 -0.020 0.000 2.282 409 L HA 0.450 4.780 4.340 -0.017 0.000 0.288 409 L C 0.210 177.080 176.870 -0.000 0.000 1.033 409 L CA -0.931 53.812 54.840 -0.162 0.000 0.807 409 L CB 1.468 43.301 42.059 -0.377 0.000 1.209 409 L HN 0.273 nan 8.230 nan 0.000 0.423 410 K N 2.269 122.714 120.400 0.074 0.000 2.436 410 K HA 0.046 4.356 4.320 -0.017 0.000 0.275 410 K C -0.184 176.525 176.600 0.183 0.000 0.999 410 K CA -0.407 55.954 56.287 0.124 0.000 0.980 410 K CB 0.689 33.247 32.500 0.097 0.000 0.919 410 K HN 0.351 nan 8.250 nan 0.000 0.484 411 Q N 3.692 123.533 119.800 0.069 0.000 2.324 411 Q HA 0.165 4.495 4.340 -0.017 0.000 0.257 411 Q C -0.813 175.174 176.000 -0.022 0.000 1.080 411 Q CA 0.065 55.881 55.803 0.023 0.000 0.907 411 Q CB 0.240 28.978 28.738 -0.001 0.000 1.274 411 Q HN 0.641 nan 8.270 nan 0.000 0.434 412 L N 0.000 121.174 121.223 -0.082 0.000 2.949 412 L HA 0.000 4.330 4.340 -0.017 0.000 0.249 412 L CA 0.000 54.754 54.840 -0.144 0.000 0.813 412 L CB 0.000 41.891 42.059 -0.280 0.000 0.961 412 L HN 0.000 nan 8.230 nan 0.000 0.502