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 2hzl_1_B DATA FIRST_RESID 29 DATA SEQUENCE APKVTWRLAS SFPKSLDTIF GGAEVLSKML SEATDGNFQI QVFSAGELVP DATA SEQUENCE GLQAADAVTE GTVECCHTVG YYYWGKDPTF ALAAAVPFSL SARGINAWHY DATA SEQUENCE HGGGIDLYNE FLSQHNIVAF PGGNTGVQMG GWFRREINTV ADMQGLKMRV DATA SEQUENCE GGFAGKVMER LGVVPQQIAG GDIYPALEKG TIDATEWVGP YDDEKLGFFK DATA SEQUENCE VAPYYYYPGW WEGGPTVHFM FNKSAYEGLT PTYQSLLRTA CHAADANMLQ DATA SEQUENCE LYDWKNPTAI KSLVAQGTQL RPFSPEILQA CFEAANEVYA EMEASNPAFK DATA SEQUENCE KIWDSIKAFR SEHYTWAQIA EYNYDTFMMV QQNAGKL 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 29 A HA 0.000 nan 4.320 nan 0.000 0.244 29 A C 0.000 177.593 177.584 0.016 0.000 1.274 29 A CA 0.000 52.048 52.037 0.018 0.000 0.836 29 A CB 0.000 19.012 19.000 0.019 0.000 0.831 30 P HA 0.329 nan 4.420 nan 0.000 0.269 30 P C 0.616 177.918 177.300 0.003 0.000 1.209 30 P CA -0.281 62.835 63.100 0.027 0.000 0.776 30 P CB 0.599 32.326 31.700 0.045 0.000 0.876 31 K N 0.048 120.442 120.400 -0.010 0.000 2.074 31 K HA -0.029 4.291 4.320 0.000 0.000 0.209 31 K C 0.177 176.711 176.600 -0.110 0.000 1.048 31 K CA 1.045 57.286 56.287 -0.077 0.000 0.926 31 K CB -0.067 32.351 32.500 -0.136 0.000 0.713 31 K HN 0.212 nan 8.250 nan 0.000 0.444 32 V N 0.925 120.772 119.914 -0.112 0.000 2.623 32 V HA 0.184 4.304 4.120 0.000 0.000 0.304 32 V C -0.842 175.204 176.094 -0.081 0.000 1.054 32 V CA -0.829 61.334 62.300 -0.229 0.000 0.882 32 V CB 2.088 33.480 31.823 -0.717 0.000 1.002 32 V HN -0.016 nan 8.190 nan 0.000 0.424 33 T N 4.413 118.989 114.554 0.038 0.000 2.847 33 T HA 0.512 4.862 4.350 0.000 0.000 0.291 33 T C -1.237 173.703 174.700 0.399 0.000 0.998 33 T CA -0.323 61.882 62.100 0.174 0.000 0.967 33 T CB 0.775 69.743 68.868 0.166 0.000 0.954 33 T HN 0.520 nan 8.240 nan 0.000 0.441 34 W N 2.301 123.739 121.300 0.229 0.000 2.706 34 W HA 0.593 5.253 4.660 -0.000 0.000 0.346 34 W C 0.191 176.868 176.519 0.264 0.000 1.071 34 W CA -1.564 55.928 57.345 0.246 0.000 1.206 34 W CB 1.019 30.669 29.460 0.316 0.000 1.413 34 W HN 0.364 nan 8.180 nan 0.000 0.542 35 R N 2.140 122.925 120.500 0.474 0.000 2.460 35 R HA 0.645 4.985 4.340 0.000 0.000 0.303 35 R C -1.014 175.533 176.300 0.411 0.000 0.968 35 R CA -1.182 55.215 56.100 0.495 0.000 0.889 35 R CB 2.032 32.547 30.300 0.359 0.000 1.123 35 R HN 0.455 nan 8.270 nan 0.000 0.455 36 L N 1.981 123.498 121.223 0.490 0.000 2.325 36 L HA 0.556 4.896 4.340 0.000 0.000 0.281 36 L C -0.776 176.359 176.870 0.441 0.000 1.004 36 L CA -0.472 54.595 54.840 0.379 0.000 0.823 36 L CB 1.522 43.777 42.059 0.328 0.000 1.236 36 L HN 0.765 nan 8.230 nan 0.000 0.415 37 A N 3.783 126.781 122.820 0.297 0.000 2.276 37 A HA 0.533 4.853 4.320 0.000 0.000 0.300 37 A C -0.073 177.665 177.584 0.257 0.000 1.235 37 A CA -0.244 51.951 52.037 0.263 0.000 0.867 37 A CB 0.937 20.016 19.000 0.131 0.000 1.137 37 A HN 0.677 nan 8.150 nan 0.000 0.527 38 S N 1.650 117.540 115.700 0.317 0.000 2.585 38 S HA 0.344 4.814 4.470 0.000 0.000 0.277 38 S C 1.069 175.708 174.600 0.066 0.000 1.241 38 S CA -0.341 58.036 58.200 0.296 0.000 1.041 38 S CB 1.005 64.554 63.200 0.580 0.000 0.987 38 S HN 0.650 nan 8.310 nan 0.000 0.512 39 S N 2.617 118.120 115.700 -0.327 0.000 2.603 39 S HA 0.268 4.738 4.470 0.000 0.000 0.220 39 S C -0.604 173.712 174.600 -0.474 0.000 0.967 39 S CA 0.160 58.043 58.200 -0.527 0.000 0.920 39 S CB -0.331 62.461 63.200 -0.681 0.000 0.773 39 S HN 0.590 nan 8.310 nan 0.000 0.529 40 F N 1.793 121.974 119.950 0.386 0.000 2.538 40 F HA 0.522 5.049 4.527 0.000 0.000 0.325 40 F C -2.509 173.445 175.800 0.257 0.000 1.066 40 F CA -3.220 55.026 58.000 0.410 0.000 0.946 40 F CB 0.716 40.035 39.000 0.531 0.000 1.199 40 F HN -0.226 nan 8.300 nan 0.000 0.473 41 P HA 0.165 nan 4.420 nan 0.000 0.278 41 P C -0.153 177.027 177.300 -0.200 0.000 1.238 41 P CA -0.549 62.550 63.100 -0.002 0.000 0.794 41 P CB 1.296 32.972 31.700 -0.040 0.000 0.955 42 K N 0.660 120.752 120.400 -0.513 0.000 2.362 42 K HA -0.093 4.227 4.320 0.000 0.000 0.200 42 K C 1.466 177.908 176.600 -0.264 0.000 1.046 42 K CA 1.630 57.408 56.287 -0.847 0.000 0.952 42 K CB -0.705 31.400 32.500 -0.658 0.000 0.753 42 K HN 0.343 nan 8.250 nan 0.000 0.466 43 S N 0.997 116.616 115.700 -0.134 0.000 2.469 43 S HA -0.044 4.426 4.470 0.000 0.000 0.238 43 S C 0.893 175.525 174.600 0.053 0.000 0.998 43 S CA 0.291 58.462 58.200 -0.048 0.000 0.957 43 S CB -0.442 62.697 63.200 -0.100 0.000 0.764 43 S HN 0.290 nan 8.310 nan 0.000 0.514 44 L N 3.578 124.890 121.223 0.149 0.000 2.314 44 L HA 0.296 4.636 4.340 0.000 0.000 0.275 44 L C 0.834 177.921 176.870 0.361 0.000 1.068 44 L CA -0.488 54.513 54.840 0.269 0.000 0.894 44 L CB 0.745 43.003 42.059 0.331 0.000 1.275 44 L HN 0.263 nan 8.230 nan 0.000 0.432 45 D N -0.056 120.538 120.400 0.323 0.000 2.350 45 D HA -0.152 4.488 4.640 0.000 0.000 0.216 45 D C 1.323 177.705 176.300 0.136 0.000 0.968 45 D CA 1.221 55.375 54.000 0.258 0.000 0.894 45 D CB 0.020 40.942 40.800 0.202 0.000 0.909 45 D HN 0.569 nan 8.370 nan 0.000 0.520 46 T N -0.006 114.606 114.554 0.096 0.000 2.673 46 T HA -0.035 4.315 4.350 0.000 0.000 0.248 46 T C 2.281 176.957 174.700 -0.040 0.000 1.080 46 T CA 0.341 62.334 62.100 -0.179 0.000 1.203 46 T CB -0.597 67.922 68.868 -0.582 0.000 0.893 46 T HN 0.149 nan 8.240 nan 0.000 0.404 47 I N -0.059 120.554 120.570 0.072 0.000 2.333 47 I HA 0.092 4.263 4.170 0.000 0.000 0.246 47 I C 2.298 178.469 176.117 0.091 0.000 1.106 47 I CA 0.907 62.194 61.300 -0.022 0.000 1.411 47 I CB -0.176 37.685 38.000 -0.231 0.000 1.082 47 I HN 0.273 nan 8.210 nan 0.000 0.420 48 F N 1.571 121.640 119.950 0.198 0.000 2.134 48 F HA -0.045 4.482 4.527 0.000 0.000 0.299 48 F C 2.163 178.147 175.800 0.308 0.000 1.097 48 F CA 1.713 59.949 58.000 0.393 0.000 1.264 48 F CB -0.947 38.269 39.000 0.359 0.000 1.001 48 F HN 0.035 nan 8.300 nan 0.000 0.479 49 G N -0.256 108.607 108.800 0.105 0.000 2.479 49 G HA2 -0.193 3.767 3.960 0.000 0.000 0.220 49 G HA3 -0.193 3.767 3.960 0.000 0.000 0.220 49 G C 1.888 176.736 174.900 -0.086 0.000 1.115 49 G CA 0.616 45.690 45.100 -0.044 0.000 0.757 49 G HN 0.646 nan 8.290 nan 0.000 0.560 50 G N 1.041 109.847 108.800 0.010 0.000 2.450 50 G HA2 0.010 3.970 3.960 0.000 0.000 0.220 50 G HA3 0.010 3.970 3.960 0.000 0.000 0.220 50 G C 1.956 176.839 174.900 -0.028 0.000 1.130 50 G CA 1.415 46.539 45.100 0.039 0.000 0.760 50 G HN 0.606 nan 8.290 nan 0.000 0.557 51 A N 0.678 123.388 122.820 -0.184 0.000 1.930 51 A HA 0.034 4.354 4.320 0.000 0.000 0.217 51 A C 2.233 179.737 177.584 -0.133 0.000 1.175 51 A CA 1.721 53.705 52.037 -0.087 0.000 0.627 51 A CB -0.220 18.735 19.000 -0.074 0.000 0.815 51 A HN 0.297 nan 8.150 nan 0.000 0.443 52 E N 0.049 120.117 120.200 -0.220 0.000 2.110 52 E HA -0.112 4.238 4.350 0.000 0.000 0.193 52 E C 2.172 178.714 176.600 -0.097 0.000 0.988 52 E CA 1.249 57.561 56.400 -0.148 0.000 0.804 52 E CB -0.586 29.041 29.700 -0.123 0.000 0.745 52 E HN 0.410 nan 8.360 nan 0.000 0.458 53 V N 1.688 121.558 119.914 -0.074 0.000 2.295 53 V HA -0.241 3.879 4.120 0.000 0.000 0.246 53 V C 2.490 178.532 176.094 -0.087 0.000 1.049 53 V CA 1.499 63.767 62.300 -0.055 0.000 1.024 53 V CB -0.552 31.262 31.823 -0.014 0.000 0.648 53 V HN 0.161 nan 8.190 nan 0.000 0.447 54 L N 0.223 121.383 121.223 -0.106 0.000 2.012 54 L HA -0.162 4.179 4.340 0.000 0.000 0.210 54 L C 2.664 179.380 176.870 -0.257 0.000 1.073 54 L CA 2.502 57.204 54.840 -0.230 0.000 0.748 54 L CB -0.862 40.909 42.059 -0.480 0.000 0.891 54 L HN 0.345 nan 8.230 nan 0.000 0.431 55 S N -0.814 114.763 115.700 -0.205 0.000 2.359 55 S HA -0.311 4.159 4.470 0.000 0.000 0.224 55 S C 2.240 176.735 174.600 -0.175 0.000 1.035 55 S CA 1.963 60.051 58.200 -0.187 0.000 1.018 55 S CB -0.386 62.743 63.200 -0.118 0.000 0.876 55 S HN 0.555 nan 8.310 nan 0.000 0.448 56 K N -0.092 120.228 120.400 -0.133 0.000 2.097 56 K HA -0.002 4.318 4.320 0.000 0.000 0.205 56 K C 2.309 178.831 176.600 -0.131 0.000 1.050 56 K CA 1.402 57.623 56.287 -0.109 0.000 0.938 56 K CB -0.221 32.232 32.500 -0.078 0.000 0.718 56 K HN 0.421 nan 8.250 nan 0.000 0.442 57 M N 0.613 120.123 119.600 -0.150 0.000 2.080 57 M HA -0.219 4.261 4.480 0.000 0.000 0.260 57 M C 2.069 178.241 176.300 -0.213 0.000 1.068 57 M CA 1.668 56.872 55.300 -0.160 0.000 1.109 57 M CB -0.248 32.256 32.600 -0.160 0.000 1.342 57 M HN 0.168 nan 8.290 nan 0.000 0.405 58 L N -0.704 120.334 121.223 -0.308 0.000 2.044 58 L HA -0.158 4.182 4.340 0.000 0.000 0.205 58 L C 2.801 179.496 176.870 -0.292 0.000 1.075 58 L CA 1.468 56.046 54.840 -0.436 0.000 0.747 58 L CB -0.792 40.776 42.059 -0.819 0.000 0.903 58 L HN 0.400 nan 8.230 nan 0.000 0.435 59 S N -0.595 114.979 115.700 -0.209 0.000 2.383 59 S HA -0.173 4.297 4.470 0.000 0.000 0.227 59 S C 1.726 176.275 174.600 -0.085 0.000 1.026 59 S CA 0.953 59.087 58.200 -0.110 0.000 0.981 59 S CB -0.371 62.784 63.200 -0.075 0.000 0.818 59 S HN 0.437 nan 8.310 nan 0.000 0.472 60 E N 1.827 121.970 120.200 -0.095 0.000 2.106 60 E HA 0.012 4.362 4.350 0.000 0.000 0.192 60 E C 2.233 178.790 176.600 -0.071 0.000 0.984 60 E CA 0.970 57.328 56.400 -0.071 0.000 0.806 60 E CB -0.358 29.301 29.700 -0.070 0.000 0.750 60 E HN 0.726 nan 8.360 nan 0.000 0.458 61 A N 1.028 123.789 122.820 -0.098 0.000 2.209 61 A HA -0.069 4.252 4.320 0.000 0.000 0.212 61 A C 1.907 179.450 177.584 -0.068 0.000 1.158 61 A CA 1.458 53.442 52.037 -0.089 0.000 0.742 61 A CB -0.274 18.653 19.000 -0.121 0.000 0.790 61 A HN 0.304 nan 8.150 nan 0.000 0.472 62 T N -5.470 109.048 114.554 -0.060 0.000 3.231 62 T HA 0.278 4.628 4.350 0.000 0.000 0.292 62 T C 0.097 174.808 174.700 0.018 0.000 1.001 62 T CA 0.535 62.630 62.100 -0.009 0.000 0.920 62 T CB 0.085 68.938 68.868 -0.025 0.000 1.140 62 T HN 0.194 nan 8.240 nan 0.000 0.525 63 D N 1.403 121.801 120.400 -0.003 0.000 2.811 63 D HA -0.160 4.480 4.640 0.000 0.000 0.231 63 D C 1.316 177.622 176.300 0.010 0.000 1.157 63 D CA 2.011 56.012 54.000 0.002 0.000 0.716 63 D CB -1.547 39.258 40.800 0.008 0.000 1.077 63 D HN 1.150 nan 8.370 nan 0.000 0.428 64 G N -0.894 107.910 108.800 0.006 0.000 2.176 64 G HA2 -0.401 3.559 3.960 0.000 0.000 0.253 64 G HA3 -0.401 3.559 3.960 0.000 0.000 0.253 64 G C 0.947 175.873 174.900 0.044 0.000 0.979 64 G CA 0.562 45.672 45.100 0.016 0.000 0.641 64 G HN 0.545 nan 8.290 nan 0.000 0.530 65 N N -0.955 117.787 118.700 0.070 0.000 2.457 65 N HA 0.202 4.942 4.740 0.000 0.000 0.180 65 N C 0.059 175.667 175.510 0.164 0.000 1.050 65 N CA 0.343 53.461 53.050 0.113 0.000 0.906 65 N CB 0.071 38.649 38.487 0.151 0.000 0.968 65 N HN 0.297 nan 8.380 nan 0.000 0.445 66 F N 1.912 121.805 119.950 -0.095 0.000 2.366 66 F HA 0.388 4.915 4.527 0.000 0.000 0.366 66 F C -0.926 174.759 175.800 -0.190 0.000 1.096 66 F CA -1.091 56.775 58.000 -0.224 0.000 1.060 66 F CB 0.500 39.161 39.000 -0.566 0.000 1.282 66 F HN -0.160 nan 8.300 nan 0.000 0.450 67 Q N 7.179 127.128 119.800 0.249 0.000 2.347 67 Q HA 0.458 4.799 4.340 0.000 0.000 0.262 67 Q C -0.599 175.500 176.000 0.165 0.000 0.980 67 Q CA -0.324 55.553 55.803 0.124 0.000 0.867 67 Q CB 2.685 31.485 28.738 0.104 0.000 1.242 67 Q HN 0.635 nan 8.270 nan 0.000 0.453 68 I N 2.838 123.455 120.570 0.078 0.000 2.355 68 I HA 0.215 4.385 4.170 0.000 0.000 0.288 68 I C 0.124 176.302 176.117 0.103 0.000 0.999 68 I CA -0.550 60.853 61.300 0.172 0.000 1.163 68 I CB 1.304 39.382 38.000 0.130 0.000 1.316 68 I HN 0.294 nan 8.210 nan 0.000 0.454 69 Q N 5.039 124.934 119.800 0.158 0.000 2.267 69 Q HA 0.472 4.812 4.340 0.000 0.000 0.255 69 Q C -0.895 175.013 176.000 -0.153 0.000 0.923 69 Q CA -0.526 55.268 55.803 -0.014 0.000 0.925 69 Q CB 2.579 31.371 28.738 0.090 0.000 1.195 69 Q HN 0.417 nan 8.270 nan 0.000 0.417 70 V N 4.042 123.730 119.914 -0.377 0.000 2.417 70 V HA 0.451 4.571 4.120 0.000 0.000 0.291 70 V C -0.914 174.961 176.094 -0.365 0.000 1.024 70 V CA -0.572 61.606 62.300 -0.204 0.000 0.861 70 V CB 0.564 32.337 31.823 -0.084 0.000 0.985 70 V HN 0.566 nan 8.190 nan 0.000 0.436 71 F N 2.598 122.720 119.950 0.287 0.000 2.493 71 F HA 0.529 5.056 4.527 0.000 0.000 0.329 71 F C 0.783 176.805 175.800 0.371 0.000 1.126 71 F CA -0.595 57.573 58.000 0.279 0.000 0.937 71 F CB 2.003 41.111 39.000 0.180 0.000 1.146 71 F HN 0.539 nan 8.300 nan 0.000 0.442 72 S N 2.113 118.088 115.700 0.459 0.000 2.596 72 S HA 0.624 5.094 4.470 0.000 0.000 0.260 72 S C 0.326 175.053 174.600 0.210 0.000 1.336 72 S CA -0.710 57.655 58.200 0.276 0.000 0.993 72 S CB 0.934 64.003 63.200 -0.218 0.000 0.923 72 S HN 0.938 nan 8.310 nan 0.000 0.567 73 A N 0.627 123.539 122.820 0.152 0.000 2.567 73 A HA 0.473 4.793 4.320 0.000 0.000 0.240 73 A C 1.587 179.202 177.584 0.050 0.000 1.053 73 A CA 0.262 52.349 52.037 0.085 0.000 0.755 73 A CB -1.587 17.443 19.000 0.050 0.000 0.978 73 A HN 2.456 nan 8.150 nan 0.000 0.507 74 G N 1.400 110.223 108.800 0.039 0.000 2.241 74 G HA2 -0.250 3.710 3.960 0.000 0.000 0.244 74 G HA3 -0.250 3.710 3.960 0.000 0.000 0.244 74 G C 0.812 175.731 174.900 0.031 0.000 0.998 74 G CA 0.666 45.778 45.100 0.020 0.000 0.621 74 G HN 0.692 nan 8.290 nan 0.000 0.519 75 E N 0.169 120.412 120.200 0.071 0.000 2.047 75 E HA 0.076 4.427 4.350 0.000 0.000 0.191 75 E C 2.738 179.341 176.600 0.005 0.000 0.987 75 E CA 1.358 57.808 56.400 0.083 0.000 0.799 75 E CB -0.137 29.691 29.700 0.214 0.000 0.752 75 E HN 0.630 nan 8.360 nan 0.000 0.449 76 L N -0.236 120.972 121.223 -0.025 0.000 2.349 76 L HA 0.126 4.466 4.340 0.000 0.000 0.200 76 L C 0.954 177.792 176.870 -0.052 0.000 1.064 76 L CA 0.098 54.875 54.840 -0.105 0.000 0.821 76 L CB 0.382 42.321 42.059 -0.199 0.000 1.027 76 L HN -0.085 nan 8.230 nan 0.000 0.476 77 V N -4.962 114.941 119.914 -0.018 0.000 3.147 77 V HA 0.577 4.697 4.120 0.000 0.000 0.306 77 V C -2.844 173.247 176.094 -0.004 0.000 1.209 77 V CA -2.365 59.927 62.300 -0.014 0.000 1.023 77 V CB 1.277 33.092 31.823 -0.014 0.000 1.059 77 V HN -0.154 nan 8.190 nan 0.000 0.435 78 P HA 0.197 nan 4.420 nan 0.000 0.265 78 P C 1.120 178.399 177.300 -0.035 0.000 1.187 78 P CA 0.928 64.011 63.100 -0.027 0.000 0.766 78 P CB 0.798 32.475 31.700 -0.038 0.000 0.820 79 G N 2.304 111.070 108.800 -0.056 0.000 2.442 79 G HA2 -0.219 3.741 3.960 0.000 0.000 0.219 79 G HA3 -0.219 3.741 3.960 0.000 0.000 0.219 79 G C 1.108 175.912 174.900 -0.160 0.000 1.141 79 G CA 0.408 45.452 45.100 -0.093 0.000 0.763 79 G HN 0.470 nan 8.290 nan 0.000 0.554 80 L N -0.305 120.780 121.223 -0.230 0.000 2.610 80 L HA 0.094 4.434 4.340 0.000 0.000 0.232 80 L C 2.162 178.976 176.870 -0.094 0.000 1.149 80 L CA 0.475 55.105 54.840 -0.351 0.000 0.872 80 L CB 0.051 41.889 42.059 -0.369 0.000 0.992 80 L HN 0.304 nan 8.230 nan 0.000 0.447 81 Q N -1.016 118.795 119.800 0.017 0.000 2.155 81 Q HA 0.242 4.582 4.340 0.000 0.000 0.220 81 Q C 1.887 177.952 176.000 0.108 0.000 0.819 81 Q CA 0.161 56.026 55.803 0.104 0.000 1.032 81 Q CB 0.814 29.563 28.738 0.018 0.000 1.151 81 Q HN 0.387 nan 8.270 nan 0.000 0.487 82 A N 1.154 124.060 122.820 0.143 0.000 1.883 82 A HA -0.171 4.149 4.320 0.000 0.000 0.217 82 A C 2.229 179.807 177.584 -0.010 0.000 1.186 82 A CA 1.891 53.974 52.037 0.078 0.000 0.624 82 A CB -0.560 18.496 19.000 0.093 0.000 0.822 82 A HN 0.421 nan 8.150 nan 0.000 0.444 83 A N -0.097 122.651 122.820 -0.121 0.000 1.969 83 A HA -0.165 4.155 4.320 0.000 0.000 0.218 83 A C 1.722 179.104 177.584 -0.337 0.000 1.169 83 A CA 1.597 53.388 52.037 -0.410 0.000 0.635 83 A CB -0.570 17.799 19.000 -1.051 0.000 0.810 83 A HN 0.574 nan 8.150 nan 0.000 0.445 84 D N 0.402 120.643 120.400 -0.265 0.000 2.149 84 D HA -0.140 4.500 4.640 0.000 0.000 0.198 84 D C 2.152 178.391 176.300 -0.102 0.000 0.990 84 D CA 1.528 55.431 54.000 -0.162 0.000 0.839 84 D CB -0.222 40.527 40.800 -0.086 0.000 0.948 84 D HN 0.484 nan 8.370 nan 0.000 0.460 85 A N 0.886 123.659 122.820 -0.077 0.000 2.015 85 A HA -0.081 4.239 4.320 0.000 0.000 0.219 85 A C 2.549 180.094 177.584 -0.064 0.000 1.163 85 A CA 0.784 52.787 52.037 -0.056 0.000 0.646 85 A CB -0.468 18.510 19.000 -0.038 0.000 0.806 85 A HN 0.117 nan 8.150 nan 0.000 0.448 86 V N -0.610 119.254 119.914 -0.084 0.000 2.323 86 V HA -0.196 3.924 4.120 0.000 0.000 0.244 86 V C 2.700 178.746 176.094 -0.080 0.000 1.041 86 V CA 2.389 64.637 62.300 -0.087 0.000 1.025 86 V CB -1.329 30.430 31.823 -0.107 0.000 0.656 86 V HN 0.556 nan 8.190 nan 0.000 0.451 87 T N 0.076 114.577 114.554 -0.088 0.000 2.699 87 T HA -0.250 4.100 4.350 0.000 0.000 0.268 87 T C 1.707 176.380 174.700 -0.044 0.000 1.036 87 T CA 1.935 64.000 62.100 -0.059 0.000 1.147 87 T CB -0.300 68.537 68.868 -0.051 0.000 0.862 87 T HN 0.615 nan 8.240 nan 0.000 0.446 88 E N -0.034 120.138 120.200 -0.048 0.000 2.427 88 E HA 0.193 4.543 4.350 0.000 0.000 0.196 88 E C 1.607 178.186 176.600 -0.035 0.000 1.028 88 E CA 0.303 56.681 56.400 -0.036 0.000 0.864 88 E CB -0.069 29.610 29.700 -0.036 0.000 0.813 88 E HN 0.543 nan 8.360 nan 0.000 0.514 89 G N 1.452 110.226 108.800 -0.043 0.000 2.148 89 G HA2 -0.365 3.595 3.960 0.000 0.000 0.254 89 G HA3 -0.365 3.595 3.960 0.000 0.000 0.254 89 G C 1.142 176.020 174.900 -0.037 0.000 0.981 89 G CA 0.864 45.939 45.100 -0.042 0.000 0.670 89 G HN 0.430 nan 8.290 nan 0.000 0.528 90 T N -2.516 112.015 114.554 -0.037 0.000 2.951 90 T HA 0.327 4.677 4.350 0.000 0.000 0.268 90 T C 1.199 175.878 174.700 -0.035 0.000 1.073 90 T CA 1.713 63.793 62.100 -0.034 0.000 1.134 90 T CB -0.066 68.779 68.868 -0.037 0.000 0.884 90 T HN 1.744 nan 8.240 nan 0.000 0.479 91 V N -1.577 118.315 119.914 -0.037 0.000 3.001 91 V HA 0.687 4.807 4.120 0.000 0.000 0.314 91 V C 0.402 176.457 176.094 -0.065 0.000 1.099 91 V CA -1.128 61.158 62.300 -0.023 0.000 0.989 91 V CB 2.202 34.028 31.823 0.005 0.000 1.040 91 V HN -0.027 nan 8.190 nan 0.000 0.434 92 E N 0.812 120.951 120.200 -0.102 0.000 2.285 92 E HA 0.178 4.528 4.350 0.000 0.000 0.194 92 E C 0.555 176.995 176.600 -0.266 0.000 0.997 92 E CA 1.502 57.707 56.400 -0.325 0.000 0.845 92 E CB 0.102 29.329 29.700 -0.789 0.000 0.782 92 E HN 1.048 nan 8.360 nan 0.000 0.491 93 C N -2.165 117.087 119.300 -0.079 0.000 3.321 93 C HA 0.818 5.278 4.460 0.000 0.000 0.329 93 C C -0.599 174.402 174.990 0.019 0.000 1.394 93 C CA -1.501 57.477 59.018 -0.067 0.000 1.291 93 C CB 0.798 28.525 27.740 -0.022 0.000 1.606 93 C HN 0.374 nan 8.230 nan 0.000 0.463 94 C N -0.199 119.097 119.300 -0.007 0.000 3.291 94 C HA 0.918 5.378 4.460 0.000 0.000 0.316 94 C C -1.070 174.052 174.990 0.221 0.000 1.391 94 C CA -0.332 58.755 59.018 0.115 0.000 1.394 94 C CB 0.921 28.697 27.740 0.061 0.000 1.744 94 C HN 1.394 nan 8.230 nan 0.000 0.461 95 H N 0.247 119.399 119.070 0.136 0.000 2.727 95 H HA 0.790 5.346 4.556 0.000 0.000 0.330 95 H C -0.387 175.021 175.328 0.134 0.000 0.986 95 H CA 0.811 56.913 56.048 0.091 0.000 1.251 95 H CB 1.479 31.334 29.762 0.155 0.000 1.493 95 H HN 1.170 nan 8.280 nan 0.000 0.515 96 T N 3.190 117.743 114.554 -0.002 0.000 2.711 96 T HA 0.463 4.813 4.350 0.000 0.000 0.302 96 T C -1.498 173.221 174.700 0.032 0.000 1.373 96 T CA -0.497 61.608 62.100 0.009 0.000 1.000 96 T CB 0.714 69.685 68.868 0.171 0.000 1.483 96 T HN 0.279 nan 8.240 nan 0.000 0.499 97 V N 2.335 122.133 119.914 -0.194 0.000 2.417 97 V HA 0.533 4.653 4.120 0.000 0.000 0.291 97 V C 1.746 177.564 176.094 -0.460 0.000 1.024 97 V CA -0.006 61.958 62.300 -0.560 0.000 0.861 97 V CB 1.049 32.095 31.823 -1.295 0.000 0.985 97 V HN 1.124 nan 8.190 nan 0.000 0.436 98 G N 3.327 112.080 108.800 -0.079 0.000 2.462 98 G HA2 -0.279 3.681 3.960 0.000 0.000 0.220 98 G HA3 -0.279 3.681 3.960 0.000 0.000 0.220 98 G C 1.046 176.110 174.900 0.273 0.000 1.121 98 G CA 1.558 46.838 45.100 0.299 0.000 0.758 98 G HN 1.006 nan 8.290 nan 0.000 0.559 99 Y N -0.931 119.451 120.300 0.136 0.000 2.574 99 Y HA 0.083 4.633 4.550 0.000 0.000 0.294 99 Y C 1.969 177.989 175.900 0.201 0.000 1.142 99 Y CA -0.575 57.629 58.100 0.174 0.000 1.314 99 Y CB -0.865 37.660 38.460 0.109 0.000 0.991 99 Y HN 0.194 nan 8.280 nan 0.000 0.555 100 Y N -0.428 119.881 120.300 0.015 0.000 2.403 100 Y HA -0.165 4.386 4.550 0.000 0.000 0.291 100 Y C 0.809 176.349 175.900 -0.601 0.000 1.143 100 Y CA 0.482 58.390 58.100 -0.321 0.000 1.257 100 Y CB -1.031 36.951 38.460 -0.797 0.000 0.984 100 Y HN 0.268 nan 8.280 nan 0.000 0.550 101 Y N -1.627 118.760 120.300 0.146 0.000 2.571 101 Y HA 0.027 4.577 4.550 0.000 0.000 0.275 101 Y C 1.733 177.585 175.900 -0.078 0.000 1.179 101 Y CA -1.333 56.626 58.100 -0.235 0.000 1.242 101 Y CB -1.137 36.789 38.460 -0.889 0.000 1.126 101 Y HN 0.291 nan 8.280 nan 0.000 0.524 102 W N 0.058 121.461 121.300 0.172 0.000 2.331 102 W HA -0.103 4.557 4.660 0.000 0.000 0.291 102 W C 1.356 177.983 176.519 0.180 0.000 1.214 102 W CA 1.217 58.687 57.345 0.209 0.000 1.228 102 W CB -1.131 28.484 29.460 0.258 0.000 1.135 102 W HN 0.234 nan 8.180 nan 0.000 0.537 103 G N 1.397 109.593 108.800 -1.008 0.000 2.443 103 G HA2 -0.298 3.662 3.960 0.000 0.000 0.219 103 G HA3 -0.298 3.662 3.960 0.000 0.000 0.219 103 G C 1.701 176.409 174.900 -0.319 0.000 1.131 103 G CA 1.192 45.717 45.100 -0.959 0.000 0.775 103 G HN 0.384 nan 8.290 nan 0.000 0.547 104 K N -0.702 119.612 120.400 -0.144 0.000 2.031 104 K HA -0.027 4.293 4.320 0.000 0.000 0.205 104 K C -0.256 176.467 176.600 0.204 0.000 1.049 104 K CA 1.181 57.488 56.287 0.033 0.000 0.939 104 K CB 0.255 32.761 32.500 0.010 0.000 0.717 104 K HN 0.175 nan 8.250 nan 0.000 0.438 105 D N -1.832 118.778 120.400 0.350 0.000 2.614 105 D HA 0.135 4.775 4.640 0.000 0.000 0.203 105 D C -2.498 174.023 176.300 0.367 0.000 1.312 105 D CA -1.439 52.789 54.000 0.380 0.000 0.889 105 D CB 1.903 43.015 40.800 0.521 0.000 1.615 105 D HN -0.216 nan 8.370 nan 0.000 0.567 106 P HA -0.082 nan 4.420 nan 0.000 0.221 106 P C 1.193 178.560 177.300 0.111 0.000 1.145 106 P CA 1.119 64.224 63.100 0.007 0.000 0.795 106 P CB 0.333 31.717 31.700 -0.526 0.000 0.775 107 T N -1.295 113.304 114.554 0.074 0.000 2.778 107 T HA -0.184 4.166 4.350 0.000 0.000 0.269 107 T C 1.323 175.845 174.700 -0.296 0.000 1.050 107 T CA 1.191 63.104 62.100 -0.311 0.000 1.137 107 T CB -1.112 67.212 68.868 -0.906 0.000 0.860 107 T HN 0.095 nan 8.240 nan 0.000 0.468 108 F N 1.575 121.516 119.950 -0.014 0.000 2.192 108 F HA -0.155 4.372 4.527 0.000 0.000 0.301 108 F C 2.599 178.557 175.800 0.263 0.000 1.079 108 F CA 0.991 59.164 58.000 0.289 0.000 1.303 108 F CB -0.375 38.841 39.000 0.360 0.000 1.024 108 F HN 0.169 nan 8.300 nan 0.000 0.494 109 A N -0.363 122.659 122.820 0.338 0.000 2.014 109 A HA -0.045 4.275 4.320 0.000 0.000 0.218 109 A C 2.136 179.767 177.584 0.078 0.000 1.163 109 A CA 0.870 53.071 52.037 0.273 0.000 0.652 109 A CB -0.799 18.366 19.000 0.275 0.000 0.808 109 A HN 0.392 nan 8.150 nan 0.000 0.449 110 L N -0.863 120.299 121.223 -0.103 0.000 2.046 110 L HA -0.168 4.172 4.340 0.000 0.000 0.208 110 L C 2.845 179.595 176.870 -0.201 0.000 1.077 110 L CA 1.189 55.879 54.840 -0.250 0.000 0.747 110 L CB -0.325 41.487 42.059 -0.412 0.000 0.896 110 L HN 0.413 nan 8.230 nan 0.000 0.432 111 A N -0.948 121.682 122.820 -0.316 0.000 2.208 111 A HA 0.242 4.562 4.320 0.000 0.000 0.209 111 A C 2.114 179.742 177.584 0.074 0.000 1.161 111 A CA 1.030 52.932 52.037 -0.225 0.000 0.782 111 A CB -0.275 18.172 19.000 -0.922 0.000 0.816 111 A HN 0.382 nan 8.150 nan 0.000 0.477 112 A N -0.388 122.455 122.820 0.037 0.000 1.972 112 A HA 0.719 5.039 4.320 0.000 0.000 0.219 112 A C 0.979 178.666 177.584 0.171 0.000 1.467 112 A CA 1.142 53.264 52.037 0.142 0.000 0.631 112 A CB -0.338 18.698 19.000 0.059 0.000 1.143 112 A HN 1.611 nan 8.150 nan 0.000 0.502 113 A N -1.637 121.334 122.820 0.252 0.000 2.590 113 A HA 0.542 4.862 4.320 0.000 0.000 0.296 113 A C -0.794 176.885 177.584 0.158 0.000 1.050 113 A CA 0.113 52.262 52.037 0.187 0.000 0.697 113 A CB 0.415 19.541 19.000 0.209 0.000 1.277 113 A HN 1.724 nan 8.150 nan 0.000 0.411 114 V N -1.437 118.508 119.914 0.051 0.000 2.960 114 V HA 0.899 5.019 4.120 0.000 0.000 0.315 114 V C -2.964 173.215 176.094 0.141 0.000 1.087 114 V CA -2.877 59.470 62.300 0.078 0.000 0.982 114 V CB 1.417 33.182 31.823 -0.096 0.000 1.039 114 V HN 0.636 nan 8.190 nan 0.000 0.437 115 P HA 0.230 nan 4.420 nan 0.000 0.264 115 P C -0.423 177.123 177.300 0.410 0.000 1.183 115 P CA 0.659 63.913 63.100 0.257 0.000 0.763 115 P CB -0.298 31.664 31.700 0.437 0.000 0.807 116 F N -1.105 119.071 119.950 0.377 0.000 3.080 116 F HA -0.245 4.282 4.527 0.000 0.000 0.292 116 F C 1.062 177.105 175.800 0.404 0.000 0.891 116 F CA 0.610 58.835 58.000 0.375 0.000 1.086 116 F CB -2.094 37.146 39.000 0.401 0.000 1.095 116 F HN 0.249 nan 8.300 nan 0.000 0.633 117 S N -0.537 115.414 115.700 0.419 0.000 2.561 117 S HA 0.805 5.275 4.470 0.000 0.000 0.282 117 S C 0.287 175.066 174.600 0.298 0.000 1.123 117 S CA -0.677 57.756 58.200 0.387 0.000 1.011 117 S CB 0.737 64.110 63.200 0.287 0.000 1.244 117 S HN 0.236 nan 8.310 nan 0.000 0.503 118 L N 2.097 123.424 121.223 0.173 0.000 2.464 118 L HA 0.293 4.633 4.340 0.000 0.000 0.264 118 L C 0.906 177.837 176.870 0.101 0.000 1.199 118 L CA -0.483 54.417 54.840 0.101 0.000 0.818 118 L CB 0.925 42.941 42.059 -0.073 0.000 1.102 118 L HN 0.816 nan 8.230 nan 0.000 0.473 119 S N 1.157 116.905 115.700 0.080 0.000 2.606 119 S HA 0.171 4.641 4.470 0.000 0.000 0.257 119 S C 1.135 175.760 174.600 0.043 0.000 1.327 119 S CA -0.134 58.122 58.200 0.093 0.000 0.984 119 S CB 1.004 64.285 63.200 0.136 0.000 0.941 119 S HN 0.701 nan 8.310 nan 0.000 0.576 120 A N 1.294 124.162 122.820 0.080 0.000 1.883 120 A HA -0.117 4.203 4.320 0.000 0.000 0.217 120 A C 2.416 180.073 177.584 0.123 0.000 1.186 120 A CA 1.635 53.733 52.037 0.102 0.000 0.624 120 A CB -0.873 18.194 19.000 0.113 0.000 0.822 120 A HN 0.889 nan 8.150 nan 0.000 0.444 121 R N -1.040 119.535 120.500 0.126 0.000 2.096 121 R HA -0.080 4.260 4.340 0.000 0.000 0.235 121 R C 2.397 178.779 176.300 0.136 0.000 1.127 121 R CA 1.045 57.245 56.100 0.168 0.000 0.968 121 R CB -0.574 29.848 30.300 0.204 0.000 0.861 121 R HN 0.556 nan 8.270 nan 0.000 0.440 122 G N 1.120 109.876 108.800 -0.073 0.000 2.433 122 G HA2 -0.265 3.695 3.960 0.000 0.000 0.216 122 G HA3 -0.265 3.695 3.960 0.000 0.000 0.216 122 G C 1.319 176.265 174.900 0.078 0.000 1.186 122 G CA 0.500 45.463 45.100 -0.229 0.000 0.779 122 G HN 0.194 nan 8.290 nan 0.000 0.543 123 I N 1.314 121.885 120.570 0.001 0.000 2.315 123 I HA -0.087 4.083 4.170 0.000 0.000 0.248 123 I C 2.166 178.249 176.117 -0.056 0.000 1.117 123 I CA 0.967 62.233 61.300 -0.058 0.000 1.404 123 I CB -0.197 37.732 38.000 -0.119 0.000 1.071 123 I HN 0.011 nan 8.210 nan 0.000 0.419 124 N N 0.972 119.763 118.700 0.151 0.000 2.188 124 N HA -0.089 4.651 4.740 0.000 0.000 0.184 124 N C 1.941 177.668 175.510 0.361 0.000 1.018 124 N CA 1.420 54.687 53.050 0.362 0.000 0.858 124 N CB -0.587 38.168 38.487 0.447 0.000 0.989 124 N HN 0.465 nan 8.380 nan 0.000 0.426 125 A N 0.251 123.230 122.820 0.266 0.000 1.892 125 A HA -0.198 4.122 4.320 0.000 0.000 0.218 125 A C 2.203 179.798 177.584 0.018 0.000 1.188 125 A CA 1.605 53.754 52.037 0.186 0.000 0.631 125 A CB -1.243 17.848 19.000 0.152 0.000 0.822 125 A HN 0.553 nan 8.150 nan 0.000 0.447 126 W N 0.098 121.235 121.300 -0.271 0.000 2.379 126 W HA -0.169 4.491 4.660 0.000 0.000 0.307 126 W C 2.174 178.589 176.519 -0.174 0.000 1.200 126 W CA 2.088 59.243 57.345 -0.317 0.000 1.297 126 W CB -0.565 28.734 29.460 -0.270 0.000 1.140 126 W HN 0.598 nan 8.180 nan 0.000 0.507 127 H N -2.210 116.808 119.070 -0.087 0.000 2.265 127 H HA -0.247 4.309 4.556 0.000 0.000 0.295 127 H C 1.768 176.766 175.328 -0.550 0.000 1.084 127 H CA 2.378 58.156 56.048 -0.450 0.000 1.261 127 H CB -0.515 28.929 29.762 -0.531 0.000 1.360 127 H HN 0.153 nan 8.280 nan 0.000 0.487 128 Y N -1.719 118.503 120.300 -0.131 0.000 2.510 128 Y HA 0.018 4.568 4.550 0.000 0.000 0.273 128 Y C 1.548 177.015 175.900 -0.722 0.000 1.119 128 Y CA 0.582 58.439 58.100 -0.405 0.000 1.286 128 Y CB 0.605 38.809 38.460 -0.427 0.000 1.061 128 Y HN 0.376 nan 8.280 nan 0.000 0.542 129 H N -3.085 116.002 119.070 0.029 0.000 3.540 129 H HA 0.343 4.899 4.556 0.000 0.000 0.259 129 H C 1.585 176.828 175.328 -0.141 0.000 1.197 129 H CA 0.667 56.696 56.048 -0.032 0.000 1.136 129 H CB 0.699 30.463 29.762 0.004 0.000 1.605 129 H HN 0.239 nan 8.280 nan 0.000 0.657 130 G N -0.027 108.653 108.800 -0.200 0.000 3.393 130 G HA2 0.342 4.302 3.960 0.000 0.000 0.255 130 G HA3 0.342 4.302 3.960 0.000 0.000 0.255 130 G C 1.148 175.798 174.900 -0.416 0.000 1.097 130 G CA 0.172 45.099 45.100 -0.288 0.000 0.780 130 G HN 0.444 nan 8.290 nan 0.000 0.540 131 G N -0.643 107.920 108.800 -0.395 0.000 2.159 131 G HA2 -0.189 3.771 3.960 0.000 0.000 0.256 131 G HA3 -0.189 3.771 3.960 0.000 0.000 0.256 131 G C 1.343 175.889 174.900 -0.590 0.000 0.977 131 G CA 0.590 45.474 45.100 -0.360 0.000 0.652 131 G HN 1.004 nan 8.290 nan 0.000 0.531 132 G N 0.444 108.578 108.800 -1.110 0.000 2.418 132 G HA2 -0.004 3.956 3.960 0.000 0.000 0.217 132 G HA3 -0.004 3.956 3.960 0.000 0.000 0.217 132 G C 1.766 176.292 174.900 -0.624 0.000 1.158 132 G CA 1.296 45.387 45.100 -1.682 0.000 0.771 132 G HN 0.614 nan 8.290 nan 0.000 0.545 133 I N 0.954 121.298 120.570 -0.377 0.000 2.226 133 I HA -0.143 4.027 4.170 0.000 0.000 0.245 133 I C 2.260 178.317 176.117 -0.100 0.000 1.100 133 I CA 1.236 62.437 61.300 -0.163 0.000 1.374 133 I CB -0.125 37.797 38.000 -0.130 0.000 1.057 133 I HN 0.046 nan 8.210 nan 0.000 0.413 134 D N 0.644 120.973 120.400 -0.118 0.000 2.117 134 D HA -0.115 4.525 4.640 0.000 0.000 0.198 134 D C 2.348 178.629 176.300 -0.032 0.000 0.982 134 D CA 1.117 55.080 54.000 -0.062 0.000 0.828 134 D CB -0.243 40.526 40.800 -0.052 0.000 0.967 134 D HN 0.273 nan 8.370 nan 0.000 0.464 135 L N -0.271 120.924 121.223 -0.048 0.000 2.017 135 L HA -0.224 4.116 4.340 0.000 0.000 0.208 135 L C 2.439 179.408 176.870 0.165 0.000 1.073 135 L CA 1.044 55.917 54.840 0.054 0.000 0.745 135 L CB -0.374 41.735 42.059 0.083 0.000 0.894 135 L HN 0.066 nan 8.230 nan 0.000 0.432 136 Y N 0.998 121.300 120.300 0.004 0.000 2.200 136 Y HA -0.194 4.356 4.550 0.000 0.000 0.290 136 Y C 2.519 178.422 175.900 0.005 0.000 1.137 136 Y CA 1.253 59.377 58.100 0.039 0.000 1.163 136 Y CB -0.313 38.154 38.460 0.012 0.000 0.988 136 Y HN 0.221 nan 8.280 nan 0.000 0.518 137 N N 0.497 119.173 118.700 -0.041 0.000 2.244 137 N HA -0.143 4.597 4.740 0.000 0.000 0.183 137 N C 1.664 177.104 175.510 -0.117 0.000 1.016 137 N CA 1.410 54.358 53.050 -0.169 0.000 0.866 137 N CB -0.223 38.150 38.487 -0.190 0.000 0.980 137 N HN 0.545 nan 8.380 nan 0.000 0.430 138 E N -0.278 119.903 120.200 -0.032 0.000 2.077 138 E HA -0.153 4.197 4.350 0.000 0.000 0.193 138 E C 1.538 178.126 176.600 -0.019 0.000 0.989 138 E CA 0.703 57.094 56.400 -0.016 0.000 0.800 138 E CB -0.168 29.548 29.700 0.027 0.000 0.746 138 E HN 0.313 nan 8.360 nan 0.000 0.452 139 F N 1.015 120.896 119.950 -0.117 0.000 2.146 139 F HA -0.086 4.441 4.527 0.000 0.000 0.298 139 F C 1.726 177.397 175.800 -0.216 0.000 1.096 139 F CA 1.145 59.054 58.000 -0.151 0.000 1.275 139 F CB -0.011 38.906 39.000 -0.138 0.000 1.008 139 F HN -0.095 nan 8.300 nan 0.000 0.480 140 L N -0.691 120.249 121.223 -0.472 0.000 2.395 140 L HA -0.104 4.236 4.340 0.000 0.000 0.218 140 L C 2.647 179.297 176.870 -0.366 0.000 1.130 140 L CA 0.894 55.413 54.840 -0.536 0.000 0.826 140 L CB -0.789 40.975 42.059 -0.492 0.000 0.941 140 L HN 0.221 nan 8.230 nan 0.000 0.451 141 S N 0.700 116.220 115.700 -0.300 0.000 2.365 141 S HA -0.284 4.186 4.470 0.000 0.000 0.225 141 S C 2.026 176.479 174.600 -0.245 0.000 1.039 141 S CA 2.008 60.080 58.200 -0.213 0.000 1.033 141 S CB -0.137 62.972 63.200 -0.151 0.000 0.887 141 S HN 0.667 nan 8.310 nan 0.000 0.447 142 Q N -0.999 118.577 119.800 -0.372 0.000 2.291 142 Q HA -0.124 4.216 4.340 0.000 0.000 0.206 142 Q C 0.920 176.620 176.000 -0.500 0.000 0.976 142 Q CA 1.401 56.941 55.803 -0.439 0.000 0.875 142 Q CB -0.533 27.869 28.738 -0.559 0.000 0.927 142 Q HN 0.671 nan 8.270 nan 0.000 0.450 143 H N 0.252 119.159 119.070 -0.272 0.000 2.517 143 H HA 0.147 4.703 4.556 0.000 0.000 0.282 143 H C 0.015 175.257 175.328 -0.143 0.000 1.023 143 H CA 0.218 56.154 56.048 -0.188 0.000 1.169 143 H CB 0.361 30.014 29.762 -0.181 0.000 1.454 143 H HN 0.354 nan 8.280 nan 0.000 0.556 144 N N 0.584 119.239 118.700 -0.075 0.000 2.776 144 N HA -0.174 4.566 4.740 0.000 0.000 0.249 144 N C -1.038 174.441 175.510 -0.052 0.000 1.111 144 N CA 0.350 53.366 53.050 -0.057 0.000 0.711 144 N CB -1.509 36.955 38.487 -0.039 0.000 1.065 144 N HN 0.376 nan 8.380 nan 0.000 0.556 145 I N -0.353 120.166 120.570 -0.084 0.000 2.608 145 I HA 0.457 4.627 4.170 0.000 0.000 0.295 145 I C -0.199 175.827 176.117 -0.151 0.000 1.049 145 I CA -1.067 60.173 61.300 -0.101 0.000 1.063 145 I CB 2.180 40.106 38.000 -0.124 0.000 1.248 145 I HN -0.220 nan 8.210 nan 0.000 0.424 146 V N 4.760 124.592 119.914 -0.137 0.000 2.448 146 V HA 0.801 4.921 4.120 0.000 0.000 0.295 146 V C -0.107 175.822 176.094 -0.274 0.000 1.025 146 V CA -0.460 61.664 62.300 -0.294 0.000 0.859 146 V CB 1.487 33.047 31.823 -0.437 0.000 0.988 146 V HN 0.815 nan 8.190 nan 0.000 0.431 147 A N 4.601 127.133 122.820 -0.479 0.000 2.401 147 A HA 1.001 5.321 4.320 0.000 0.000 0.310 147 A C -1.412 175.826 177.584 -0.578 0.000 1.075 147 A CA -0.409 51.465 52.037 -0.273 0.000 0.746 147 A CB 1.359 20.267 19.000 -0.153 0.000 1.277 147 A HN 0.603 nan 8.150 nan 0.000 0.425 148 F N 0.339 120.546 119.950 0.428 0.000 2.588 148 F HA 0.543 5.070 4.527 0.000 0.000 0.310 148 F C -2.447 173.494 175.800 0.236 0.000 1.082 148 F CA -2.349 55.836 58.000 0.308 0.000 0.929 148 F CB 2.043 41.227 39.000 0.308 0.000 1.254 148 F HN 0.255 nan 8.300 nan 0.000 0.455 149 P HA 0.132 nan 4.420 nan 0.000 0.264 149 P C 0.307 177.695 177.300 0.146 0.000 1.183 149 P CA 0.460 63.405 63.100 -0.257 0.000 0.763 149 P CB 0.509 32.007 31.700 -0.337 0.000 0.807 150 G N 1.431 110.236 108.800 0.009 0.000 4.424 150 G HA2 0.540 4.500 3.960 0.000 0.000 0.287 150 G HA3 0.540 4.500 3.960 0.000 0.000 0.287 150 G C 0.029 174.979 174.900 0.083 0.000 1.023 150 G CA 0.172 45.306 45.100 0.057 0.000 0.790 150 G HN 0.868 nan 8.290 nan 0.000 0.468 151 G N -0.133 108.723 108.800 0.094 0.000 2.333 151 G HA2 0.303 4.263 3.960 0.000 0.000 0.330 151 G HA3 0.303 4.263 3.960 0.000 0.000 0.330 151 G C -2.217 172.736 174.900 0.089 0.000 1.465 151 G CA -0.775 44.399 45.100 0.123 0.000 0.996 151 G HN 0.374 nan 8.290 nan 0.000 0.655 152 N N -1.390 117.392 118.700 0.137 0.000 2.396 152 N HA 0.573 5.313 4.740 0.000 0.000 0.275 152 N C 0.991 176.559 175.510 0.096 0.000 1.218 152 N CA 0.214 53.323 53.050 0.099 0.000 0.812 152 N CB 2.156 40.718 38.487 0.125 0.000 1.592 152 N HN 0.912 nan 8.380 nan 0.000 0.480 153 T N -1.042 113.469 114.554 -0.072 0.000 3.060 153 T HA 0.351 4.701 4.350 0.000 0.000 0.249 153 T C 0.980 175.517 174.700 -0.273 0.000 1.079 153 T CA 0.720 62.579 62.100 -0.401 0.000 1.013 153 T CB -0.183 68.353 68.868 -0.555 0.000 0.975 153 T HN 0.920 nan 8.240 nan 0.000 0.518 154 G N 1.358 110.112 108.800 -0.077 0.000 2.752 154 G HA2 -0.171 3.789 3.960 0.000 0.000 0.234 154 G HA3 -0.171 3.789 3.960 0.000 0.000 0.234 154 G C -0.379 174.482 174.900 -0.064 0.000 1.367 154 G CA -0.609 44.472 45.100 -0.031 0.000 0.879 154 G HN 0.810 nan 8.290 nan 0.000 0.563 155 V N 2.073 121.966 119.914 -0.036 0.000 2.509 155 V HA 0.126 4.246 4.120 0.000 0.000 0.297 155 V C 1.303 177.330 176.094 -0.111 0.000 1.014 155 V CA 0.793 63.056 62.300 -0.061 0.000 1.127 155 V CB 0.675 32.480 31.823 -0.030 0.000 0.925 155 V HN 0.672 nan 8.190 nan 0.000 0.480 156 Q N 3.819 123.527 119.800 -0.153 0.000 2.382 156 Q HA 0.354 4.695 4.340 0.000 0.000 0.229 156 Q C 0.019 175.926 176.000 -0.156 0.000 1.006 156 Q CA -0.652 55.069 55.803 -0.137 0.000 0.916 156 Q CB 0.693 29.370 28.738 -0.101 0.000 1.235 156 Q HN 0.555 nan 8.270 nan 0.000 0.512 157 M N 0.195 119.765 119.600 -0.051 0.000 2.163 157 M HA 0.113 4.593 4.480 0.000 0.000 0.305 157 M C 1.190 177.486 176.300 -0.007 0.000 1.166 157 M CA 0.269 55.507 55.300 -0.103 0.000 1.132 157 M CB 0.120 32.591 32.600 -0.215 0.000 1.413 157 M HN 0.897 nan 8.290 nan 0.000 0.478 158 G N -0.409 108.390 108.800 -0.001 0.000 3.233 158 G HA2 0.437 4.397 3.960 0.000 0.000 0.227 158 G HA3 0.437 4.397 3.960 0.000 0.000 0.227 158 G C 0.642 175.998 174.900 0.760 0.000 1.175 158 G CA 0.399 45.655 45.100 0.260 0.000 0.781 158 G HN 1.098 nan 8.290 nan 0.000 0.542 159 G N -1.133 108.002 108.800 0.558 0.000 2.728 159 G HA2 -0.130 3.830 3.960 0.000 0.000 0.294 159 G HA3 -0.130 3.830 3.960 0.000 0.000 0.294 159 G C -0.900 174.085 174.900 0.141 0.000 1.342 159 G CA -0.633 44.709 45.100 0.404 0.000 0.866 159 G HN 0.373 nan 8.290 nan 0.000 0.534 160 W N -0.651 120.610 121.300 -0.065 0.000 2.600 160 W HA 0.752 5.413 4.660 0.000 0.000 0.325 160 W C -0.495 175.821 176.519 -0.339 0.000 1.034 160 W CA -0.689 56.663 57.345 0.011 0.000 1.226 160 W CB 1.529 30.967 29.460 -0.036 0.000 1.379 160 W HN 0.457 nan 8.180 nan 0.000 0.466 161 F N 1.132 121.369 119.950 0.479 0.000 2.588 161 F HA 0.466 4.993 4.527 0.000 0.000 0.314 161 F C 1.203 177.241 175.800 0.397 0.000 1.069 161 F CA -1.312 56.902 58.000 0.357 0.000 0.931 161 F CB 1.934 41.110 39.000 0.293 0.000 1.260 161 F HN 0.215 nan 8.300 nan 0.000 0.465 162 R N 0.282 121.057 120.500 0.458 0.000 2.276 162 R HA 0.260 4.600 4.340 0.000 0.000 0.196 162 R C 0.009 176.557 176.300 0.413 0.000 0.961 162 R CA 0.432 56.756 56.100 0.372 0.000 1.024 162 R CB 0.323 30.757 30.300 0.223 0.000 0.940 162 R HN 0.535 nan 8.270 nan 0.000 0.480 163 R N 0.142 120.865 120.500 0.372 0.000 2.836 163 R HA 0.222 4.562 4.340 0.000 0.000 0.269 163 R C -0.910 175.295 176.300 -0.157 0.000 1.010 163 R CA -0.832 55.364 56.100 0.160 0.000 0.930 163 R CB 1.777 32.132 30.300 0.091 0.000 1.218 163 R HN 0.012 nan 8.270 nan 0.000 0.473 164 E N 1.506 121.448 120.200 -0.431 0.000 2.413 164 E HA 0.055 4.405 4.350 0.000 0.000 0.263 164 E C -0.267 176.142 176.600 -0.318 0.000 1.015 164 E CA 0.314 56.414 56.400 -0.501 0.000 0.916 164 E CB 0.565 30.066 29.700 -0.333 0.000 0.947 164 E HN 0.175 nan 8.360 nan 0.000 0.440 165 I N 3.307 123.623 120.570 -0.424 0.000 2.428 165 I HA 0.129 4.299 4.170 0.000 0.000 0.279 165 I C 0.054 176.013 176.117 -0.264 0.000 1.040 165 I CA -0.040 60.947 61.300 -0.523 0.000 1.171 165 I CB 0.538 37.915 38.000 -1.039 0.000 1.312 165 I HN 0.545 nan 8.210 nan 0.000 0.470 166 N N 2.643 121.259 118.700 -0.141 0.000 2.348 166 N HA 0.042 4.782 4.740 0.000 0.000 0.183 166 N C 0.416 175.891 175.510 -0.058 0.000 1.094 166 N CA 0.181 53.196 53.050 -0.058 0.000 0.885 166 N CB 0.837 39.298 38.487 -0.044 0.000 1.065 166 N HN 0.676 nan 8.380 nan 0.000 0.472 167 T N -3.643 110.860 114.554 -0.086 0.000 2.865 167 T HA 0.243 4.593 4.350 0.000 0.000 0.294 167 T C 0.689 175.326 174.700 -0.105 0.000 1.119 167 T CA -0.780 61.271 62.100 -0.082 0.000 1.007 167 T CB 1.544 70.372 68.868 -0.067 0.000 1.225 167 T HN -0.229 nan 8.240 nan 0.000 0.515 168 V N 1.108 120.961 119.914 -0.102 0.000 2.626 168 V HA 0.053 4.173 4.120 0.000 0.000 0.252 168 V C 2.750 178.793 176.094 -0.085 0.000 1.067 168 V CA 2.536 64.772 62.300 -0.107 0.000 1.081 168 V CB -1.290 30.468 31.823 -0.109 0.000 0.686 168 V HN 1.062 nan 8.190 nan 0.000 0.468 169 A N -0.324 122.453 122.820 -0.073 0.000 1.978 169 A HA -0.249 4.071 4.320 0.000 0.000 0.220 169 A C 1.892 179.441 177.584 -0.057 0.000 1.170 169 A CA 2.005 54.008 52.037 -0.058 0.000 0.636 169 A CB -0.681 18.289 19.000 -0.049 0.000 0.810 169 A HN 0.632 nan 8.150 nan 0.000 0.448 170 D N -0.447 119.908 120.400 -0.076 0.000 2.264 170 D HA -0.082 4.558 4.640 0.000 0.000 0.208 170 D C 1.807 178.062 176.300 -0.075 0.000 0.966 170 D CA 1.060 55.009 54.000 -0.084 0.000 0.864 170 D CB -0.245 40.478 40.800 -0.128 0.000 0.933 170 D HN 0.568 nan 8.370 nan 0.000 0.499 171 M N -0.145 119.410 119.600 -0.075 0.000 2.506 171 M HA 0.007 4.487 4.480 0.000 0.000 0.260 171 M C 0.633 176.926 176.300 -0.011 0.000 1.104 171 M CA 0.279 55.557 55.300 -0.036 0.000 1.112 171 M CB 0.045 32.618 32.600 -0.045 0.000 1.401 171 M HN -0.205 nan 8.290 nan 0.000 0.473 172 Q N 0.795 120.580 119.800 -0.025 0.000 2.274 172 Q HA 0.167 4.507 4.340 0.000 0.000 0.280 172 Q C 1.062 177.057 176.000 -0.008 0.000 1.047 172 Q CA 1.042 56.833 55.803 -0.020 0.000 0.907 172 Q CB 0.358 29.079 28.738 -0.027 0.000 1.171 172 Q HN 0.582 nan 8.270 nan 0.000 0.381 173 G N 2.487 111.282 108.800 -0.008 0.000 2.179 173 G HA2 -0.296 3.664 3.960 0.000 0.000 0.260 173 G HA3 -0.296 3.664 3.960 0.000 0.000 0.260 173 G C 0.061 174.964 174.900 0.005 0.000 0.977 173 G CA -0.254 44.843 45.100 -0.004 0.000 0.641 173 G HN 0.524 nan 8.290 nan 0.000 0.533 174 L N 0.812 122.046 121.223 0.019 0.000 2.462 174 L HA 0.224 4.564 4.340 0.000 0.000 0.272 174 L C 0.794 177.668 176.870 0.007 0.000 1.166 174 L CA 0.162 55.024 54.840 0.037 0.000 0.880 174 L CB 0.575 42.691 42.059 0.096 0.000 1.142 174 L HN 0.108 nan 8.230 nan 0.000 0.473 175 K N 5.640 126.036 120.400 -0.006 0.000 2.292 175 K HA 0.339 4.659 4.320 0.000 0.000 0.290 175 K C -0.424 176.143 176.600 -0.055 0.000 1.083 175 K CA 0.150 56.419 56.287 -0.031 0.000 0.918 175 K CB 0.776 33.257 32.500 -0.031 0.000 1.089 175 K HN 0.487 nan 8.250 nan 0.000 0.473 176 M N 3.079 122.633 119.600 -0.077 0.000 2.321 176 M HA 0.264 4.744 4.480 0.000 0.000 0.315 176 M C -0.699 175.511 176.300 -0.150 0.000 1.052 176 M CA -0.844 54.377 55.300 -0.130 0.000 0.936 176 M CB 1.319 33.838 32.600 -0.135 0.000 1.639 176 M HN 0.402 nan 8.290 nan 0.000 0.433 177 R N 4.139 124.540 120.500 -0.165 0.000 2.316 177 R HA 0.490 4.830 4.340 0.000 0.000 0.314 177 R C -2.064 174.125 176.300 -0.184 0.000 1.069 177 R CA 0.125 56.146 56.100 -0.132 0.000 0.959 177 R CB 0.123 30.363 30.300 -0.101 0.000 0.987 177 R HN 0.626 nan 8.270 nan 0.000 0.446 178 V N 3.045 122.848 119.914 -0.184 0.000 2.760 178 V HA 0.455 4.575 4.120 0.000 0.000 0.309 178 V C 0.469 176.455 176.094 -0.180 0.000 1.077 178 V CA -1.061 61.045 62.300 -0.322 0.000 0.910 178 V CB 2.103 33.650 31.823 -0.460 0.000 1.008 178 V HN 0.875 nan 8.190 nan 0.000 0.424 179 G N 1.374 110.052 108.800 -0.203 0.000 2.372 179 G HA2 0.600 4.560 3.960 0.000 0.000 0.283 179 G HA3 0.600 4.560 3.960 0.000 0.000 0.283 179 G C 0.513 175.205 174.900 -0.346 0.000 1.177 179 G CA 0.612 45.685 45.100 -0.045 0.000 0.842 179 G HN 1.685 nan 8.290 nan 0.000 0.503 180 G N 1.319 110.108 108.800 -0.018 0.000 2.562 180 G HA2 -0.279 3.681 3.960 0.000 0.000 0.250 180 G HA3 -0.279 3.681 3.960 0.000 0.000 0.250 180 G C 0.860 175.468 174.900 -0.486 0.000 1.269 180 G CA 0.485 45.544 45.100 -0.069 0.000 0.919 180 G HN 1.166 nan 8.290 nan 0.000 0.574 181 F N 2.135 121.766 119.950 -0.531 0.000 2.546 181 F HA 0.244 4.771 4.527 0.000 0.000 0.298 181 F C 2.740 178.235 175.800 -0.508 0.000 1.120 181 F CA 1.564 59.184 58.000 -0.634 0.000 1.456 181 F CB -0.161 38.753 39.000 -0.144 0.000 1.088 181 F HN 0.655 nan 8.300 nan 0.000 0.572 182 A N 0.354 122.916 122.820 -0.430 0.000 2.019 182 A HA -0.106 4.214 4.320 0.000 0.000 0.219 182 A C 2.439 179.749 177.584 -0.457 0.000 1.164 182 A CA 1.510 53.313 52.037 -0.390 0.000 0.644 182 A CB -1.598 17.162 19.000 -0.400 0.000 0.805 182 A HN 0.478 nan 8.150 nan 0.000 0.449 183 G N -0.125 108.348 108.800 -0.544 0.000 2.476 183 G HA2 -0.273 3.687 3.960 0.000 0.000 0.218 183 G HA3 -0.273 3.687 3.960 0.000 0.000 0.218 183 G C 1.683 176.317 174.900 -0.445 0.000 1.164 183 G CA 1.115 45.947 45.100 -0.448 0.000 0.768 183 G HN 0.406 nan 8.290 nan 0.000 0.560 184 K N 0.157 120.151 120.400 -0.677 0.000 2.057 184 K HA -0.019 4.301 4.320 0.000 0.000 0.207 184 K C 2.699 179.031 176.600 -0.447 0.000 1.049 184 K CA 0.899 56.843 56.287 -0.571 0.000 0.931 184 K CB -0.666 31.347 32.500 -0.812 0.000 0.714 184 K HN 0.305 nan 8.250 nan 0.000 0.440 185 V N 1.509 121.137 119.914 -0.476 0.000 2.358 185 V HA -0.238 3.882 4.120 0.000 0.000 0.246 185 V C 2.479 178.497 176.094 -0.127 0.000 1.047 185 V CA 1.326 63.461 62.300 -0.276 0.000 1.035 185 V CB -0.397 31.337 31.823 -0.149 0.000 0.658 185 V HN 0.252 nan 8.190 nan 0.000 0.452 186 M N -0.337 119.199 119.600 -0.106 0.000 2.149 186 M HA -0.191 4.289 4.480 0.000 0.000 0.261 186 M C 2.177 178.426 176.300 -0.085 0.000 1.064 186 M CA 1.640 56.905 55.300 -0.058 0.000 1.102 186 M CB -1.163 31.361 32.600 -0.127 0.000 1.369 186 M HN 0.458 nan 8.290 nan 0.000 0.408 187 E N -0.295 119.830 120.200 -0.125 0.000 2.085 187 E HA -0.211 4.139 4.350 0.000 0.000 0.194 187 E C 2.092 178.641 176.600 -0.086 0.000 0.994 187 E CA 1.128 57.470 56.400 -0.097 0.000 0.801 187 E CB -0.127 29.514 29.700 -0.099 0.000 0.743 187 E HN 0.452 nan 8.360 nan 0.000 0.453 188 R N 0.046 120.481 120.500 -0.108 0.000 2.235 188 R HA -0.012 4.328 4.340 0.000 0.000 0.213 188 R C 1.702 177.949 176.300 -0.089 0.000 1.059 188 R CA 0.440 56.480 56.100 -0.101 0.000 0.997 188 R CB 0.099 30.322 30.300 -0.128 0.000 0.884 188 R HN 0.155 nan 8.270 nan 0.000 0.462 189 L N -1.173 120.003 121.223 -0.079 0.000 2.592 189 L HA 0.250 4.590 4.340 0.000 0.000 0.227 189 L C 1.183 178.022 176.870 -0.053 0.000 1.127 189 L CA 0.364 55.163 54.840 -0.068 0.000 0.884 189 L CB 0.571 42.598 42.059 -0.053 0.000 1.065 189 L HN 0.347 nan 8.230 nan 0.000 0.457 190 G N -0.284 108.486 108.800 -0.050 0.000 2.175 190 G HA2 -0.239 3.721 3.960 0.000 0.000 0.244 190 G HA3 -0.239 3.721 3.960 0.000 0.000 0.244 190 G C 0.274 175.155 174.900 -0.031 0.000 0.982 190 G CA -0.020 45.056 45.100 -0.040 0.000 0.641 190 G HN 0.076 nan 8.290 nan 0.000 0.527 191 V N 0.750 120.645 119.914 -0.032 0.000 2.775 191 V HA 0.432 4.552 4.120 0.000 0.000 0.299 191 V C 0.999 177.068 176.094 -0.041 0.000 1.062 191 V CA -0.193 62.090 62.300 -0.028 0.000 1.063 191 V CB 1.856 33.662 31.823 -0.028 0.000 0.994 191 V HN 0.303 nan 8.190 nan 0.000 0.483 192 V N 6.649 126.542 119.914 -0.036 0.000 2.259 192 V HA 0.276 4.396 4.120 0.000 0.000 0.267 192 V C -2.111 173.953 176.094 -0.049 0.000 1.051 192 V CA -1.559 60.719 62.300 -0.036 0.000 0.830 192 V CB 0.919 32.728 31.823 -0.024 0.000 1.080 192 V HN 0.769 nan 8.190 nan 0.000 0.467 193 P HA 0.387 nan 4.420 nan 0.000 0.278 193 P C -0.840 176.434 177.300 -0.043 0.000 1.238 193 P CA -0.427 62.623 63.100 -0.083 0.000 0.794 193 P CB 1.333 32.961 31.700 -0.120 0.000 0.955 194 Q N 0.699 120.468 119.800 -0.050 0.000 2.387 194 Q HA 0.371 4.711 4.340 0.000 0.000 0.273 194 Q C -0.532 175.467 176.000 -0.001 0.000 1.089 194 Q CA -0.488 55.303 55.803 -0.021 0.000 0.824 194 Q CB 2.104 30.820 28.738 -0.037 0.000 1.367 194 Q HN 0.331 nan 8.270 nan 0.000 0.443 195 Q N 2.253 122.068 119.800 0.026 0.000 2.368 195 Q HA 0.648 4.988 4.340 0.000 0.000 0.263 195 Q C -0.790 175.215 176.000 0.008 0.000 1.009 195 Q CA -0.169 55.661 55.803 0.046 0.000 0.818 195 Q CB 1.205 29.991 28.738 0.080 0.000 1.239 195 Q HN 0.504 nan 8.270 nan 0.000 0.464 196 I N 1.020 121.601 120.570 0.017 0.000 2.644 196 I HA 0.480 4.650 4.170 0.000 0.000 0.291 196 I C -0.361 175.773 176.117 0.028 0.000 1.180 196 I CA -1.169 60.131 61.300 0.001 0.000 1.040 196 I CB 1.991 39.991 38.000 0.000 0.000 1.255 196 I HN 0.608 nan 8.210 nan 0.000 0.422 197 A N 3.638 126.440 122.820 -0.031 0.000 2.483 197 A HA 0.451 4.771 4.320 0.000 0.000 0.238 197 A C 1.476 179.074 177.584 0.025 0.000 1.070 197 A CA 0.570 52.604 52.037 -0.006 0.000 0.770 197 A CB 0.133 19.093 19.000 -0.066 0.000 1.008 197 A HN 1.058 nan 8.150 nan 0.000 0.497 198 G N 1.698 110.518 108.800 0.033 0.000 2.574 198 G HA2 -0.182 3.778 3.960 0.000 0.000 0.220 198 G HA3 -0.182 3.778 3.960 0.000 0.000 0.220 198 G C 1.369 176.051 174.900 -0.364 0.000 1.173 198 G CA 1.399 46.166 45.100 -0.554 0.000 0.772 198 G HN 1.376 nan 8.290 nan 0.000 0.585 199 G N -0.515 108.175 108.800 -0.182 0.000 2.679 199 G HA2 0.088 4.048 3.960 0.000 0.000 0.212 199 G HA3 0.088 4.048 3.960 0.000 0.000 0.212 199 G C 0.991 175.849 174.900 -0.070 0.000 1.137 199 G CA 0.925 45.945 45.100 -0.134 0.000 0.787 199 G HN 0.390 nan 8.290 nan 0.000 0.534 200 D N -0.297 120.075 120.400 -0.047 0.000 2.431 200 D HA 0.176 4.816 4.640 0.000 0.000 0.213 200 D C 2.113 178.417 176.300 0.005 0.000 1.130 200 D CA -0.255 53.736 54.000 -0.016 0.000 0.834 200 D CB 0.574 41.359 40.800 -0.025 0.000 0.985 200 D HN 0.342 nan 8.370 nan 0.000 0.504 201 I N 0.034 120.625 120.570 0.036 0.000 2.233 201 I HA -0.233 3.937 4.170 0.000 0.000 0.243 201 I C 2.321 178.500 176.117 0.102 0.000 1.093 201 I CA 0.785 62.122 61.300 0.061 0.000 1.380 201 I CB -0.246 37.817 38.000 0.106 0.000 1.067 201 I HN -0.045 nan 8.210 nan 0.000 0.413 202 Y N 2.801 123.185 120.300 0.140 0.000 2.081 202 Y HA -0.212 4.338 4.550 0.000 0.000 0.280 202 Y C -0.557 175.345 175.900 0.004 0.000 1.163 202 Y CA 2.027 60.195 58.100 0.113 0.000 1.135 202 Y CB -1.709 36.726 38.460 -0.042 0.000 0.970 202 Y HN 0.092 nan 8.280 nan 0.000 0.498 203 P HA -0.202 nan 4.420 nan 0.000 0.216 203 P C 1.407 178.589 177.300 -0.198 0.000 1.150 203 P CA 2.477 65.492 63.100 -0.141 0.000 0.837 203 P CB -0.349 31.342 31.700 -0.014 0.000 0.786 204 A N -0.866 121.867 122.820 -0.145 0.000 1.902 204 A HA -0.171 4.149 4.320 0.000 0.000 0.217 204 A C 2.150 179.627 177.584 -0.179 0.000 1.181 204 A CA 1.376 53.333 52.037 -0.133 0.000 0.623 204 A CB -1.617 17.326 19.000 -0.095 0.000 0.818 204 A HN 0.143 nan 8.150 nan 0.000 0.443 205 L N -0.025 121.052 121.223 -0.244 0.000 2.017 205 L HA -0.149 4.192 4.340 0.000 0.000 0.208 205 L C 2.382 179.069 176.870 -0.305 0.000 1.073 205 L CA 2.611 57.293 54.840 -0.264 0.000 0.745 205 L CB -0.553 41.339 42.059 -0.278 0.000 0.894 205 L HN 0.610 nan 8.230 nan 0.000 0.432 206 E N -0.470 119.425 120.200 -0.509 0.000 2.058 206 E HA -0.276 4.075 4.350 0.000 0.000 0.194 206 E C 1.982 178.454 176.600 -0.214 0.000 0.997 206 E CA 1.476 57.624 56.400 -0.420 0.000 0.801 206 E CB -0.031 29.328 29.700 -0.568 0.000 0.746 206 E HN 0.484 nan 8.360 nan 0.000 0.450 207 K N -1.109 119.179 120.400 -0.186 0.000 2.439 207 K HA 0.013 4.333 4.320 0.000 0.000 0.197 207 K C 1.094 177.641 176.600 -0.089 0.000 1.041 207 K CA 0.531 56.751 56.287 -0.111 0.000 0.970 207 K CB 0.265 32.710 32.500 -0.092 0.000 0.773 207 K HN 0.359 nan 8.250 nan 0.000 0.479 208 G N 1.503 110.242 108.800 -0.102 0.000 2.141 208 G HA2 -0.291 3.669 3.960 0.000 0.000 0.242 208 G HA3 -0.291 3.669 3.960 0.000 0.000 0.242 208 G C 0.859 175.722 174.900 -0.062 0.000 0.982 208 G CA 0.744 45.800 45.100 -0.072 0.000 0.662 208 G HN 0.413 nan 8.290 nan 0.000 0.527 209 T N -1.433 113.078 114.554 -0.071 0.000 3.055 209 T HA 0.431 4.781 4.350 0.000 0.000 0.265 209 T C 1.287 175.951 174.700 -0.060 0.000 1.111 209 T CA 1.085 63.150 62.100 -0.058 0.000 1.118 209 T CB -0.058 68.777 68.868 -0.055 0.000 0.909 209 T HN 1.418 nan 8.240 nan 0.000 0.501 210 I N -2.181 118.342 120.570 -0.078 0.000 2.740 210 I HA 0.578 4.749 4.170 0.000 0.000 0.303 210 I C -0.245 175.827 176.117 -0.076 0.000 1.044 210 I CA -1.130 60.122 61.300 -0.080 0.000 1.064 210 I CB 2.105 40.041 38.000 -0.106 0.000 1.249 210 I HN -0.320 nan 8.210 nan 0.000 0.433 211 D N 2.927 123.293 120.400 -0.056 0.000 2.240 211 D HA 0.279 4.919 4.640 0.000 0.000 0.206 211 D C 0.584 176.860 176.300 -0.041 0.000 0.963 211 D CA 0.900 54.887 54.000 -0.021 0.000 0.863 211 D CB 0.833 41.646 40.800 0.021 0.000 0.973 211 D HN 0.710 nan 8.370 nan 0.000 0.501 212 A N -0.710 122.038 122.820 -0.120 0.000 2.609 212 A HA 0.626 4.946 4.320 0.000 0.000 0.291 212 A C -0.931 176.466 177.584 -0.312 0.000 1.096 212 A CA -0.436 51.443 52.037 -0.264 0.000 0.684 212 A CB 2.251 21.003 19.000 -0.413 0.000 1.282 212 A HN -0.089 nan 8.150 nan 0.000 0.412 213 T N -0.255 114.069 114.554 -0.383 0.000 2.889 213 T HA 0.590 4.940 4.350 0.000 0.000 0.315 213 T C -1.756 172.841 174.700 -0.173 0.000 1.291 213 T CA -0.145 61.756 62.100 -0.331 0.000 1.028 213 T CB 1.405 69.960 68.868 -0.522 0.000 1.235 213 T HN 1.204 nan 8.240 nan 0.000 0.491 214 E N 3.261 123.408 120.200 -0.087 0.000 2.244 214 E HA 0.623 4.973 4.350 0.000 0.000 0.266 214 E C 0.007 176.819 176.600 0.353 0.000 0.914 214 E CA -0.811 55.702 56.400 0.188 0.000 0.794 214 E CB 1.630 31.382 29.700 0.085 0.000 1.210 214 E HN 0.696 nan 8.360 nan 0.000 0.414 215 W N 2.751 124.269 121.300 0.364 0.000 4.494 215 W HA 0.283 4.943 4.660 0.000 0.000 0.168 215 W C -0.141 176.613 176.519 0.391 0.000 3.366 215 W CA 0.346 57.926 57.345 0.393 0.000 1.386 215 W CB 0.131 29.916 29.460 0.542 0.000 2.045 215 W HN 0.402 nan 8.180 nan 0.000 0.415 216 V N -0.070 119.989 119.914 0.242 0.000 3.629 216 V HA 0.482 4.602 4.120 0.000 0.000 0.194 216 V C 0.536 176.748 176.094 0.196 0.000 1.343 216 V CA 0.799 63.096 62.300 -0.006 0.000 1.292 216 V CB 0.738 32.417 31.823 -0.240 0.000 1.287 216 V HN 0.424 nan 8.190 nan 0.000 0.554 217 G N -0.532 108.516 108.800 0.413 0.000 2.430 217 G HA2 0.421 4.382 3.960 0.000 0.000 0.300 217 G HA3 0.421 4.382 3.960 0.000 0.000 0.300 217 G C -2.849 172.393 174.900 0.571 0.000 1.330 217 G CA 0.181 45.516 45.100 0.392 0.000 0.813 217 G HN -0.023 nan 8.290 nan 0.000 0.487 218 P HA -0.114 nan 4.420 nan 0.000 0.215 218 P C 1.386 178.919 177.300 0.389 0.000 1.153 218 P CA 1.225 64.626 63.100 0.502 0.000 0.853 218 P CB 0.025 31.935 31.700 0.350 0.000 0.788 219 Y N 1.350 121.821 120.300 0.285 0.000 2.089 219 Y HA -0.198 4.352 4.550 0.000 0.000 0.282 219 Y C 1.880 177.926 175.900 0.244 0.000 1.139 219 Y CA 1.964 60.199 58.100 0.225 0.000 1.123 219 Y CB -0.991 37.604 38.460 0.226 0.000 0.980 219 Y HN -0.149 nan 8.280 nan 0.000 0.493 220 D N 0.018 120.642 120.400 0.373 0.000 2.117 220 D HA -0.151 4.489 4.640 0.000 0.000 0.197 220 D C 1.724 178.108 176.300 0.141 0.000 0.987 220 D CA 1.689 55.868 54.000 0.299 0.000 0.829 220 D CB -0.402 40.858 40.800 0.767 0.000 0.961 220 D HN 0.417 nan 8.370 nan 0.000 0.460 221 D N 0.243 120.838 120.400 0.325 0.000 2.144 221 D HA -0.127 4.513 4.640 0.000 0.000 0.200 221 D C 1.874 178.040 176.300 -0.224 0.000 0.978 221 D CA 0.668 54.783 54.000 0.193 0.000 0.833 221 D CB -0.253 40.977 40.800 0.717 0.000 0.961 221 D HN 0.381 nan 8.370 nan 0.000 0.470 222 E N 0.989 121.138 120.200 -0.086 0.000 2.051 222 E HA -0.197 4.153 4.350 0.000 0.000 0.192 222 E C 1.773 178.244 176.600 -0.214 0.000 0.991 222 E CA 1.031 57.331 56.400 -0.167 0.000 0.799 222 E CB 0.172 29.757 29.700 -0.192 0.000 0.748 222 E HN 0.090 nan 8.360 nan 0.000 0.449 223 K N 0.120 120.332 120.400 -0.315 0.000 2.103 223 K HA -0.137 4.184 4.320 0.000 0.000 0.207 223 K C 2.233 178.591 176.600 -0.403 0.000 1.048 223 K CA 1.183 57.265 56.287 -0.341 0.000 0.930 223 K CB -0.123 32.141 32.500 -0.394 0.000 0.716 223 K HN 0.295 nan 8.250 nan 0.000 0.444 224 L N -0.717 120.172 121.223 -0.555 0.000 2.313 224 L HA -0.019 4.321 4.340 0.000 0.000 0.214 224 L C 1.389 177.698 176.870 -0.934 0.000 1.119 224 L CA 0.864 55.237 54.840 -0.778 0.000 0.809 224 L CB -0.203 41.232 42.059 -1.039 0.000 0.933 224 L HN 0.480 nan 8.230 nan 0.000 0.449 225 G N -1.095 107.195 108.800 -0.850 0.000 2.159 225 G HA2 -0.282 3.679 3.960 0.000 0.000 0.227 225 G HA3 -0.282 3.679 3.960 0.000 0.000 0.227 225 G C 0.581 175.148 174.900 -0.554 0.000 0.986 225 G CA 0.041 44.724 45.100 -0.696 0.000 0.651 225 G HN 0.308 nan 8.290 nan 0.000 0.523 226 F N 0.502 120.211 119.950 -0.401 0.000 2.202 226 F HA -0.024 4.503 4.527 0.000 0.000 0.301 226 F C 2.543 178.020 175.800 -0.538 0.000 1.082 226 F CA 1.486 59.190 58.000 -0.493 0.000 1.313 226 F CB -0.564 37.846 39.000 -0.983 0.000 1.024 226 F HN 0.376 nan 8.300 nan 0.000 0.495 227 F N 1.050 120.633 119.950 -0.613 0.000 2.408 227 F HA -0.055 4.472 4.527 0.000 0.000 0.300 227 F C 1.609 177.388 175.800 -0.036 0.000 1.090 227 F CA 0.859 58.696 58.000 -0.272 0.000 1.427 227 F CB -1.141 37.748 39.000 -0.184 0.000 1.070 227 F HN -0.176 nan 8.300 nan 0.000 0.549 228 K N 0.332 120.273 120.400 -0.765 0.000 2.459 228 K HA 0.113 4.433 4.320 0.000 0.000 0.193 228 K C 1.419 177.929 176.600 -0.150 0.000 1.030 228 K CA 0.552 56.537 56.287 -0.503 0.000 1.026 228 K CB 0.284 32.422 32.500 -0.604 0.000 0.809 228 K HN 0.320 nan 8.250 nan 0.000 0.504 229 V N -0.063 119.814 119.914 -0.063 0.000 2.950 229 V HA 0.190 4.310 4.120 0.000 0.000 0.231 229 V C 0.308 176.449 176.094 0.079 0.000 1.205 229 V CA 0.222 62.522 62.300 -0.000 0.000 1.239 229 V CB 0.655 32.453 31.823 -0.041 0.000 1.050 229 V HN 0.100 nan 8.190 nan 0.000 0.498 230 A N 2.173 125.085 122.820 0.153 0.000 2.249 230 A HA 0.645 4.965 4.320 0.000 0.000 0.314 230 A C -1.788 176.061 177.584 0.441 0.000 1.290 230 A CA -1.227 50.990 52.037 0.301 0.000 0.893 230 A CB 0.761 19.974 19.000 0.354 0.000 1.165 230 A HN 0.311 nan 8.150 nan 0.000 0.530 231 P HA 0.047 nan 4.420 nan 0.000 0.252 231 P C -0.427 176.964 177.300 0.152 0.000 1.218 231 P CA 0.535 63.776 63.100 0.236 0.000 0.807 231 P CB 0.112 31.814 31.700 0.004 0.000 1.072 232 Y N 0.255 120.780 120.300 0.374 0.000 2.341 232 Y HA 0.269 4.819 4.550 0.000 0.000 0.340 232 Y C 0.145 176.215 175.900 0.283 0.000 0.997 232 Y CA -0.569 57.708 58.100 0.295 0.000 1.149 232 Y CB 0.772 39.488 38.460 0.426 0.000 1.171 232 Y HN -0.088 nan 8.280 nan 0.000 0.494 233 Y N 5.126 125.389 120.300 -0.061 0.000 2.388 233 Y HA 0.317 4.867 4.550 0.000 0.000 0.328 233 Y C -1.000 174.738 175.900 -0.269 0.000 0.963 233 Y CA -1.146 56.697 58.100 -0.429 0.000 1.240 233 Y CB 0.493 38.517 38.460 -0.726 0.000 1.118 233 Y HN 0.590 nan 8.280 nan 0.000 0.484 234 Y N 4.675 124.940 120.300 -0.059 0.000 2.334 234 Y HA 0.347 4.897 4.550 0.000 0.000 0.325 234 Y C -0.637 174.989 175.900 -0.457 0.000 1.308 234 Y CA -0.125 57.707 58.100 -0.446 0.000 1.389 234 Y CB 1.086 39.008 38.460 -0.896 0.000 1.328 234 Y HN 0.559 nan 8.280 nan 0.000 0.532 235 Y N -1.144 118.837 120.300 -0.532 0.000 2.624 235 Y HA 0.627 5.177 4.550 0.000 0.000 0.334 235 Y C -3.424 172.377 175.900 -0.165 0.000 1.155 235 Y CA -3.138 54.749 58.100 -0.355 0.000 1.046 235 Y CB 0.725 38.980 38.460 -0.341 0.000 1.316 235 Y HN 0.238 nan 8.280 nan 0.000 0.457 236 P HA 0.288 nan 4.420 nan 0.000 0.278 236 P C -0.063 177.116 177.300 -0.201 0.000 1.258 236 P CA -0.203 62.917 63.100 0.033 0.000 0.811 236 P CB 1.472 33.204 31.700 0.053 0.000 1.063 237 G N 2.221 110.682 108.800 -0.565 0.000 2.716 237 G HA2 0.051 4.011 3.960 0.000 0.000 0.296 237 G HA3 0.051 4.011 3.960 0.000 0.000 0.296 237 G C 1.125 175.124 174.900 -1.501 0.000 0.811 237 G CA -0.678 43.446 45.100 -1.626 0.000 1.758 237 G HN 0.666 nan 8.290 nan 0.000 0.512 238 W N 1.539 122.180 121.300 -1.099 0.000 2.538 238 W HA -0.057 4.603 4.660 0.000 0.000 0.254 238 W C 1.103 177.150 176.519 -0.786 0.000 1.249 238 W CA 0.187 57.047 57.345 -0.808 0.000 1.253 238 W CB -0.784 28.233 29.460 -0.738 0.000 1.130 238 W HN 0.759 nan 8.180 nan 0.000 0.618 239 W N 1.972 122.840 121.300 -0.720 0.000 2.425 239 W HA 0.147 4.807 4.660 0.000 0.000 0.277 239 W C 0.141 176.481 176.519 -0.299 0.000 1.231 239 W CA 0.928 57.936 57.345 -0.562 0.000 1.248 239 W CB -0.912 28.072 29.460 -0.793 0.000 1.117 239 W HN -0.130 nan 8.180 nan 0.000 0.568 240 E N 0.080 120.118 120.200 -0.270 0.000 2.923 240 E HA 0.209 4.559 4.350 0.000 0.000 0.266 240 E C 0.976 177.501 176.600 -0.125 0.000 1.157 240 E CA -0.135 56.209 56.400 -0.093 0.000 0.795 240 E CB 1.079 30.790 29.700 0.018 0.000 1.454 240 E HN 0.178 nan 8.360 nan 0.000 0.386 241 G N 1.243 110.010 108.800 -0.054 0.000 2.484 241 G HA2 0.063 4.023 3.960 0.000 0.000 0.218 241 G HA3 0.063 4.023 3.960 0.000 0.000 0.218 241 G C 0.814 175.732 174.900 0.030 0.000 1.130 241 G CA 0.555 45.654 45.100 -0.003 0.000 0.784 241 G HN 0.461 nan 8.290 nan 0.000 0.543 242 G N 0.417 109.240 108.800 0.037 0.000 4.579 242 G HA2 0.441 4.401 3.960 0.000 0.000 0.237 242 G HA3 0.441 4.401 3.960 0.000 0.000 0.237 242 G C -3.182 171.756 174.900 0.063 0.000 2.441 242 G CA -0.599 44.530 45.100 0.048 0.000 0.613 242 G HN 0.084 nan 8.290 nan 0.000 0.284 243 P HA 0.314 nan 4.420 nan 0.000 0.281 243 P C 0.124 177.458 177.300 0.056 0.000 1.252 243 P CA 0.312 63.468 63.100 0.094 0.000 0.778 243 P CB 1.595 33.382 31.700 0.144 0.000 0.895 244 T N 2.514 117.114 114.554 0.077 0.000 2.869 244 T HA 0.233 4.583 4.350 0.000 0.000 0.295 244 T C 0.255 174.899 174.700 -0.094 0.000 0.987 244 T CA -0.180 61.920 62.100 0.001 0.000 1.109 244 T CB 0.450 69.326 68.868 0.013 0.000 0.932 244 T HN 0.106 nan 8.240 nan 0.000 0.518 245 V N 4.624 124.446 119.914 -0.153 0.000 2.294 245 V HA 0.235 4.356 4.120 0.000 0.000 0.272 245 V C -0.081 175.882 176.094 -0.219 0.000 1.027 245 V CA -0.807 61.379 62.300 -0.191 0.000 0.823 245 V CB -0.121 31.540 31.823 -0.270 0.000 1.030 245 V HN 0.842 nan 8.190 nan 0.000 0.457 246 H N 3.768 122.789 119.070 -0.082 0.000 2.652 246 H HA 0.442 4.998 4.556 0.000 0.000 0.349 246 H C -0.450 174.856 175.328 -0.037 0.000 1.099 246 H CA 0.127 56.175 56.048 0.001 0.000 1.417 246 H CB 0.626 30.455 29.762 0.111 0.000 1.457 246 H HN 0.490 nan 8.280 nan 0.000 0.568 247 F N 2.771 122.912 119.950 0.318 0.000 2.420 247 F HA 0.236 4.763 4.527 0.000 0.000 0.352 247 F C 0.195 175.887 175.800 -0.181 0.000 1.108 247 F CA -0.114 57.924 58.000 0.063 0.000 1.162 247 F CB 0.441 39.479 39.000 0.064 0.000 1.118 247 F HN 0.266 nan 8.300 nan 0.000 0.510 248 M N 4.873 124.353 119.600 -0.200 0.000 2.243 248 M HA 0.439 4.919 4.480 0.000 0.000 0.324 248 M C -1.384 174.631 176.300 -0.475 0.000 1.031 248 M CA -0.390 54.761 55.300 -0.250 0.000 0.949 248 M CB 1.581 34.113 32.600 -0.113 0.000 1.615 248 M HN 0.329 nan 8.290 nan 0.000 0.430 249 F N 1.410 121.382 119.950 0.035 0.000 2.469 249 F HA 0.366 4.893 4.527 0.000 0.000 0.332 249 F C 0.754 176.502 175.800 -0.087 0.000 1.103 249 F CA -0.939 57.048 58.000 -0.022 0.000 0.979 249 F CB 0.955 40.009 39.000 0.089 0.000 1.137 249 F HN 0.547 nan 8.300 nan 0.000 0.463 250 N N 3.256 121.959 118.700 0.005 0.000 2.412 250 N HA -0.076 4.664 4.740 0.000 0.000 0.258 250 N C 0.996 176.540 175.510 0.057 0.000 1.236 250 N CA 0.274 53.309 53.050 -0.024 0.000 0.882 250 N CB 0.842 39.272 38.487 -0.095 0.000 1.066 250 N HN 0.819 nan 8.380 nan 0.000 0.465 251 K N 2.349 122.779 120.400 0.050 0.000 2.063 251 K HA -0.118 4.202 4.320 0.000 0.000 0.208 251 K C 1.654 178.338 176.600 0.140 0.000 1.048 251 K CA 1.497 57.846 56.287 0.103 0.000 0.928 251 K CB 0.057 32.581 32.500 0.040 0.000 0.713 251 K HN 0.532 nan 8.250 nan 0.000 0.442 252 S N 0.420 116.164 115.700 0.074 0.000 2.383 252 S HA -0.118 4.352 4.470 0.000 0.000 0.227 252 S C 1.980 176.637 174.600 0.095 0.000 1.026 252 S CA 1.081 59.322 58.200 0.068 0.000 0.981 252 S CB -0.182 63.038 63.200 0.033 0.000 0.818 252 S HN 0.512 nan 8.310 nan 0.000 0.472 253 A N 0.622 123.486 122.820 0.074 0.000 1.873 253 A HA -0.074 4.246 4.320 0.000 0.000 0.215 253 A C 1.967 179.749 177.584 0.330 0.000 1.186 253 A CA 1.404 53.503 52.037 0.104 0.000 0.616 253 A CB -0.954 17.874 19.000 -0.286 0.000 0.823 253 A HN 0.552 nan 8.150 nan 0.000 0.442 254 Y N 0.869 121.273 120.300 0.173 0.000 2.145 254 Y HA -0.174 4.376 4.550 0.000 0.000 0.286 254 Y C 2.166 178.185 175.900 0.199 0.000 1.145 254 Y CA 2.258 60.520 58.100 0.269 0.000 1.148 254 Y CB -0.249 38.341 38.460 0.216 0.000 0.981 254 Y HN 0.453 nan 8.280 nan 0.000 0.507 255 E N -0.828 119.457 120.200 0.142 0.000 2.274 255 E HA -0.076 4.274 4.350 0.000 0.000 0.194 255 E C 2.179 178.769 176.600 -0.018 0.000 0.996 255 E CA 0.602 57.011 56.400 0.016 0.000 0.840 255 E CB -0.302 29.459 29.700 0.102 0.000 0.772 255 E HN 0.627 nan 8.360 nan 0.000 0.491 256 G N 0.844 109.667 108.800 0.038 0.000 2.650 256 G HA2 -0.041 3.919 3.960 0.000 0.000 0.214 256 G HA3 -0.041 3.919 3.960 0.000 0.000 0.214 256 G C 0.702 175.586 174.900 -0.027 0.000 1.136 256 G CA -0.098 45.017 45.100 0.024 0.000 0.789 256 G HN 0.023 nan 8.290 nan 0.000 0.536 257 L N 1.805 122.996 121.223 -0.054 0.000 2.452 257 L HA 0.232 4.572 4.340 0.000 0.000 0.267 257 L C 1.347 178.113 176.870 -0.174 0.000 1.188 257 L CA -0.579 54.175 54.840 -0.143 0.000 0.821 257 L CB 0.571 42.539 42.059 -0.153 0.000 1.102 257 L HN 0.121 nan 8.230 nan 0.000 0.470 258 T N -1.016 113.406 114.554 -0.220 0.000 2.903 258 T HA 0.087 4.437 4.350 0.000 0.000 0.314 258 T C -1.822 172.803 174.700 -0.124 0.000 1.078 258 T CA -1.358 60.630 62.100 -0.188 0.000 1.114 258 T CB 0.744 69.453 68.868 -0.264 0.000 0.987 258 T HN 0.395 nan 8.240 nan 0.000 0.548 259 P HA -0.096 nan 4.420 nan 0.000 0.217 259 P C 1.643 178.930 177.300 -0.022 0.000 1.148 259 P CA 1.123 64.187 63.100 -0.060 0.000 0.828 259 P CB -0.230 31.445 31.700 -0.042 0.000 0.783 260 T N -1.664 112.886 114.554 -0.007 0.000 2.708 260 T HA -0.178 4.172 4.350 0.000 0.000 0.266 260 T C 1.517 176.322 174.700 0.175 0.000 1.037 260 T CA 1.337 63.474 62.100 0.062 0.000 1.146 260 T CB -0.934 67.967 68.868 0.054 0.000 0.865 260 T HN 0.024 nan 8.240 nan 0.000 0.435 261 Y N 1.890 122.131 120.300 -0.098 0.000 2.293 261 Y HA -0.011 4.539 4.550 0.000 0.000 0.291 261 Y C 2.652 178.527 175.900 -0.040 0.000 1.137 261 Y CA 0.171 58.226 58.100 -0.075 0.000 1.202 261 Y CB -0.766 37.528 38.460 -0.278 0.000 0.990 261 Y HN 0.343 nan 8.280 nan 0.000 0.537 262 Q N -1.210 118.606 119.800 0.027 0.000 2.061 262 Q HA -0.202 4.138 4.340 0.000 0.000 0.204 262 Q C 2.580 178.576 176.000 -0.007 0.000 0.984 262 Q CA 1.928 57.689 55.803 -0.069 0.000 0.846 262 Q CB -0.376 28.226 28.738 -0.226 0.000 0.902 262 Q HN 0.319 nan 8.270 nan 0.000 0.421 263 S N 0.535 116.234 115.700 -0.001 0.000 2.368 263 S HA -0.130 4.340 4.470 0.000 0.000 0.224 263 S C 1.877 176.456 174.600 -0.035 0.000 1.029 263 S CA 0.816 59.009 58.200 -0.012 0.000 0.988 263 S CB -0.191 63.010 63.200 0.003 0.000 0.838 263 S HN 0.330 nan 8.310 nan 0.000 0.462 264 L N 1.509 122.719 121.223 -0.021 0.000 2.042 264 L HA 0.015 4.355 4.340 0.000 0.000 0.210 264 L C 2.127 178.924 176.870 -0.122 0.000 1.076 264 L CA 1.730 56.529 54.840 -0.069 0.000 0.749 264 L CB -0.875 41.132 42.059 -0.086 0.000 0.893 264 L HN 0.438 nan 8.230 nan 0.000 0.432 265 L N -0.257 120.906 121.223 -0.100 0.000 2.017 265 L HA -0.193 4.147 4.340 0.000 0.000 0.208 265 L C 2.696 179.443 176.870 -0.205 0.000 1.073 265 L CA 1.757 56.494 54.840 -0.171 0.000 0.745 265 L CB -0.639 41.369 42.059 -0.085 0.000 0.894 265 L HN 0.267 nan 8.230 nan 0.000 0.432 266 R N -1.395 118.955 120.500 -0.251 0.000 2.081 266 R HA -0.128 4.212 4.340 0.000 0.000 0.235 266 R C 2.085 178.317 176.300 -0.113 0.000 1.131 266 R CA 1.860 57.736 56.100 -0.372 0.000 0.960 266 R CB -0.884 29.163 30.300 -0.421 0.000 0.856 266 R HN 0.405 nan 8.270 nan 0.000 0.436 267 T N 0.966 115.482 114.554 -0.064 0.000 2.708 267 T HA -0.148 4.202 4.350 0.000 0.000 0.266 267 T C 1.947 176.643 174.700 -0.007 0.000 1.037 267 T CA 1.524 63.619 62.100 -0.008 0.000 1.146 267 T CB -0.231 68.613 68.868 -0.040 0.000 0.865 267 T HN 0.393 nan 8.240 nan 0.000 0.435 268 A N 0.442 123.219 122.820 -0.071 0.000 1.930 268 A HA -0.096 4.224 4.320 0.000 0.000 0.217 268 A C 2.695 180.271 177.584 -0.013 0.000 1.175 268 A CA 1.368 53.353 52.037 -0.086 0.000 0.627 268 A CB -1.253 17.631 19.000 -0.193 0.000 0.815 268 A HN 0.632 nan 8.150 nan 0.000 0.443 269 C N -1.688 117.626 119.300 0.024 0.000 2.429 269 C HA -0.103 4.357 4.460 0.000 0.000 0.277 269 C C 2.544 177.723 174.990 0.315 0.000 1.262 269 C CA 1.175 60.319 59.018 0.209 0.000 1.733 269 C CB -1.674 26.262 27.740 0.326 0.000 2.010 269 C HN 0.795 nan 8.230 nan 0.000 0.483 270 H N 0.380 119.534 119.070 0.140 0.000 2.353 270 H HA -0.117 4.439 4.556 0.000 0.000 0.300 270 H C 2.282 177.639 175.328 0.047 0.000 1.090 270 H CA 1.340 57.453 56.048 0.109 0.000 1.327 270 H CB 0.049 29.798 29.762 -0.023 0.000 1.383 270 H HN 0.453 nan 8.280 nan 0.000 0.508 271 A N 0.714 123.615 122.820 0.135 0.000 1.898 271 A HA -0.069 4.251 4.320 0.000 0.000 0.216 271 A C 2.517 180.156 177.584 0.091 0.000 1.181 271 A CA 1.313 53.374 52.037 0.041 0.000 0.620 271 A CB -0.991 17.998 19.000 -0.018 0.000 0.819 271 A HN 0.569 nan 8.150 nan 0.000 0.442 272 A N -0.019 122.880 122.820 0.132 0.000 1.930 272 A HA -0.163 4.157 4.320 0.000 0.000 0.217 272 A C 1.797 179.513 177.584 0.220 0.000 1.175 272 A CA 2.102 54.240 52.037 0.168 0.000 0.627 272 A CB -0.666 18.468 19.000 0.225 0.000 0.815 272 A HN 0.562 nan 8.150 nan 0.000 0.443 273 D N 0.062 120.628 120.400 0.277 0.000 2.104 273 D HA -0.094 4.546 4.640 0.000 0.000 0.194 273 D C 2.009 178.439 176.300 0.216 0.000 0.994 273 D CA 1.920 56.080 54.000 0.265 0.000 0.830 273 D CB -0.229 40.775 40.800 0.340 0.000 0.959 273 D HN 0.327 nan 8.370 nan 0.000 0.452 274 A N 0.275 123.211 122.820 0.193 0.000 1.898 274 A HA -0.210 4.110 4.320 0.000 0.000 0.216 274 A C 2.165 179.817 177.584 0.114 0.000 1.181 274 A CA 1.585 53.707 52.037 0.142 0.000 0.620 274 A CB -0.956 18.096 19.000 0.087 0.000 0.819 274 A HN 0.429 nan 8.150 nan 0.000 0.442 275 N N -0.550 118.206 118.700 0.094 0.000 2.104 275 N HA -0.195 4.545 4.740 0.000 0.000 0.190 275 N C 1.886 177.437 175.510 0.069 0.000 1.024 275 N CA 1.812 54.898 53.050 0.060 0.000 0.853 275 N CB -0.222 38.289 38.487 0.040 0.000 1.008 275 N HN 0.615 nan 8.380 nan 0.000 0.424 276 M N 0.396 120.058 119.600 0.104 0.000 2.099 276 M HA -0.167 4.313 4.480 0.000 0.000 0.262 276 M C 2.205 178.611 176.300 0.177 0.000 1.067 276 M CA 1.132 56.492 55.300 0.099 0.000 1.124 276 M CB -0.122 32.566 32.600 0.146 0.000 1.353 276 M HN 0.169 nan 8.290 nan 0.000 0.410 277 L N 1.037 122.393 121.223 0.221 0.000 2.042 277 L HA -0.252 4.088 4.340 0.000 0.000 0.210 277 L C 2.169 179.171 176.870 0.219 0.000 1.076 277 L CA 2.041 57.034 54.840 0.256 0.000 0.749 277 L CB -0.774 41.402 42.059 0.194 0.000 0.893 277 L HN 0.429 nan 8.230 nan 0.000 0.432 278 Q N -1.250 118.641 119.800 0.151 0.000 2.170 278 Q HA -0.199 4.141 4.340 0.000 0.000 0.203 278 Q C 2.152 178.234 176.000 0.137 0.000 0.976 278 Q CA 1.582 57.462 55.803 0.128 0.000 0.858 278 Q CB -0.322 28.462 28.738 0.076 0.000 0.907 278 Q HN 0.468 nan 8.270 nan 0.000 0.433 279 L N -0.677 120.593 121.223 0.079 0.000 2.056 279 L HA -0.157 4.183 4.340 0.000 0.000 0.207 279 L C 1.735 178.620 176.870 0.024 0.000 1.078 279 L CA 1.754 56.605 54.840 0.019 0.000 0.749 279 L CB -0.546 41.451 42.059 -0.104 0.000 0.901 279 L HN 0.148 nan 8.230 nan 0.000 0.433 280 Y N 0.352 120.693 120.300 0.069 0.000 2.128 280 Y HA -0.262 4.289 4.550 0.000 0.000 0.284 280 Y C 2.494 178.438 175.900 0.072 0.000 1.154 280 Y CA 1.833 59.973 58.100 0.067 0.000 1.149 280 Y CB -0.696 37.816 38.460 0.087 0.000 0.976 280 Y HN 0.290 nan 8.280 nan 0.000 0.505 281 D N -1.266 119.295 120.400 0.267 0.000 2.178 281 D HA -0.235 4.405 4.640 0.000 0.000 0.201 281 D C 2.017 178.428 176.300 0.185 0.000 0.980 281 D CA 0.946 55.062 54.000 0.193 0.000 0.842 281 D CB -0.626 40.280 40.800 0.178 0.000 0.948 281 D HN 0.510 nan 8.370 nan 0.000 0.472 282 W N 1.584 122.895 121.300 0.018 0.000 2.409 282 W HA -0.091 4.569 4.660 0.000 0.000 0.299 282 W C 1.505 178.003 176.519 -0.035 0.000 1.203 282 W CA 0.681 58.017 57.345 -0.016 0.000 1.298 282 W CB 0.198 29.633 29.460 -0.043 0.000 1.127 282 W HN -0.125 nan 8.180 nan 0.000 0.528 283 K N 0.141 120.491 120.400 -0.084 0.000 2.186 283 K HA -0.071 4.249 4.320 0.000 0.000 0.202 283 K C 1.471 178.025 176.600 -0.076 0.000 1.052 283 K CA 0.550 56.695 56.287 -0.237 0.000 0.965 283 K CB -0.574 31.603 32.500 -0.538 0.000 0.746 283 K HN 0.097 nan 8.250 nan 0.000 0.457 284 N N 1.145 119.875 118.700 0.049 0.000 2.104 284 N HA -0.100 4.640 4.740 0.000 0.000 0.190 284 N C -1.209 174.317 175.510 0.028 0.000 1.024 284 N CA 1.232 54.357 53.050 0.125 0.000 0.853 284 N CB -1.284 37.296 38.487 0.156 0.000 1.008 284 N HN 0.091 nan 8.380 nan 0.000 0.424 285 P HA -0.020 nan 4.420 nan 0.000 0.217 285 P C 1.271 178.508 177.300 -0.105 0.000 1.150 285 P CA 1.386 64.428 63.100 -0.097 0.000 0.832 285 P CB -0.053 31.556 31.700 -0.153 0.000 0.787 286 T N -0.822 113.645 114.554 -0.146 0.000 2.812 286 T HA -0.053 4.297 4.350 0.000 0.000 0.264 286 T C 1.898 176.584 174.700 -0.024 0.000 1.042 286 T CA 1.482 63.514 62.100 -0.114 0.000 1.140 286 T CB -0.816 67.952 68.868 -0.166 0.000 0.870 286 T HN 0.030 nan 8.240 nan 0.000 0.445 287 A N 0.984 123.832 122.820 0.047 0.000 1.930 287 A HA 0.084 4.404 4.320 0.000 0.000 0.217 287 A C 2.258 179.878 177.584 0.061 0.000 1.175 287 A CA 0.926 53.020 52.037 0.094 0.000 0.627 287 A CB -0.715 18.423 19.000 0.230 0.000 0.815 287 A HN 0.523 nan 8.150 nan 0.000 0.443 288 I N -0.850 119.760 120.570 0.066 0.000 2.394 288 I HA -0.211 3.959 4.170 0.000 0.000 0.251 288 I C 2.200 178.322 176.117 0.008 0.000 1.136 288 I CA 1.258 62.595 61.300 0.062 0.000 1.425 288 I CB -0.062 37.956 38.000 0.029 0.000 1.079 288 I HN 0.217 nan 8.210 nan 0.000 0.425 289 K N -0.101 120.286 120.400 -0.021 0.000 2.057 289 K HA -0.167 4.154 4.320 0.000 0.000 0.206 289 K C 2.284 178.859 176.600 -0.041 0.000 1.050 289 K CA 1.517 57.783 56.287 -0.035 0.000 0.935 289 K CB -0.304 32.168 32.500 -0.047 0.000 0.715 289 K HN 0.292 nan 8.250 nan 0.000 0.439 290 S N 1.346 117.016 115.700 -0.050 0.000 2.356 290 S HA -0.091 4.379 4.470 0.000 0.000 0.223 290 S C 2.052 176.566 174.600 -0.144 0.000 1.032 290 S CA 0.884 59.033 58.200 -0.085 0.000 1.005 290 S CB -0.173 62.972 63.200 -0.092 0.000 0.867 290 S HN 0.190 nan 8.310 nan 0.000 0.449 291 L N 0.902 122.036 121.223 -0.148 0.000 2.046 291 L HA -0.066 4.274 4.340 0.000 0.000 0.208 291 L C 2.515 179.346 176.870 -0.064 0.000 1.077 291 L CA 1.050 55.775 54.840 -0.192 0.000 0.747 291 L CB -0.558 41.487 42.059 -0.024 0.000 0.896 291 L HN 0.235 nan 8.230 nan 0.000 0.432 292 V N -0.046 119.859 119.914 -0.015 0.000 2.358 292 V HA -0.262 3.858 4.120 0.000 0.000 0.246 292 V C 2.713 178.802 176.094 -0.008 0.000 1.047 292 V CA 1.706 64.006 62.300 0.001 0.000 1.035 292 V CB -0.815 31.006 31.823 -0.004 0.000 0.658 292 V HN 0.481 nan 8.190 nan 0.000 0.452 293 A N -0.823 121.983 122.820 -0.025 0.000 2.019 293 A HA -0.254 4.066 4.320 0.000 0.000 0.219 293 A C 2.076 179.657 177.584 -0.004 0.000 1.164 293 A CA 1.603 53.630 52.037 -0.017 0.000 0.644 293 A CB -0.391 18.595 19.000 -0.024 0.000 0.805 293 A HN 0.655 nan 8.150 nan 0.000 0.449 294 Q N -1.879 117.913 119.800 -0.014 0.000 2.403 294 Q HA 0.268 4.608 4.340 0.000 0.000 0.203 294 Q C 1.059 177.114 176.000 0.091 0.000 0.932 294 Q CA 0.398 56.225 55.803 0.040 0.000 0.945 294 Q CB 0.261 29.014 28.738 0.025 0.000 1.045 294 Q HN 0.856 nan 8.270 nan 0.000 0.511 295 G N 0.571 109.407 108.800 0.060 0.000 2.192 295 G HA2 -0.197 3.763 3.960 0.000 0.000 0.193 295 G HA3 -0.197 3.763 3.960 0.000 0.000 0.193 295 G C 0.257 175.195 174.900 0.065 0.000 0.999 295 G CA -0.122 45.014 45.100 0.060 0.000 0.659 295 G HN 0.263 nan 8.290 nan 0.000 0.503 296 T N 2.531 117.146 114.554 0.102 0.000 2.940 296 T HA 0.425 4.775 4.350 0.000 0.000 0.309 296 T C 0.086 174.816 174.700 0.050 0.000 1.056 296 T CA 0.392 62.573 62.100 0.135 0.000 1.137 296 T CB 1.188 70.193 68.868 0.228 0.000 0.976 296 T HN 0.218 nan 8.240 nan 0.000 0.547 297 Q N 2.930 122.718 119.800 -0.019 0.000 2.340 297 Q HA 0.385 4.725 4.340 0.000 0.000 0.259 297 Q C -0.406 175.592 176.000 -0.003 0.000 0.964 297 Q CA -0.280 55.488 55.803 -0.058 0.000 0.900 297 Q CB 1.353 29.953 28.738 -0.230 0.000 1.228 297 Q HN 0.585 nan 8.270 nan 0.000 0.449 298 L N 3.434 124.661 121.223 0.007 0.000 2.305 298 L HA 0.508 4.848 4.340 0.000 0.000 0.281 298 L C 0.353 177.194 176.870 -0.049 0.000 1.085 298 L CA -0.459 54.385 54.840 0.006 0.000 0.813 298 L CB 0.495 42.571 42.059 0.028 0.000 1.157 298 L HN 0.219 nan 8.230 nan 0.000 0.436 299 R N 3.425 123.728 120.500 -0.328 0.000 2.604 299 R HA 0.468 4.808 4.340 0.000 0.000 0.281 299 R C -2.766 172.889 176.300 -1.075 0.000 1.020 299 R CA -2.020 53.700 56.100 -0.633 0.000 0.899 299 R CB 2.412 32.127 30.300 -0.974 0.000 1.205 299 R HN 0.276 nan 8.270 nan 0.000 0.450 300 P HA 0.224 nan 4.420 nan 0.000 0.279 300 P C -0.452 176.646 177.300 -0.337 0.000 1.239 300 P CA -0.433 62.040 63.100 -1.044 0.000 0.789 300 P CB 0.412 31.766 31.700 -0.576 0.000 0.933 301 F N 1.009 120.888 119.950 -0.119 0.000 2.529 301 F HA 0.049 4.576 4.527 0.000 0.000 0.365 301 F C 1.825 177.595 175.800 -0.050 0.000 1.102 301 F CA 0.275 58.275 58.000 -0.001 0.000 1.271 301 F CB -0.230 38.803 39.000 0.054 0.000 1.120 301 F HN 0.270 nan 8.300 nan 0.000 0.579 302 S N 3.976 119.776 115.700 0.167 0.000 2.573 302 S HA 0.148 4.618 4.470 0.000 0.000 0.277 302 S C -1.828 172.790 174.600 0.029 0.000 1.346 302 S CA -1.022 57.211 58.200 0.055 0.000 1.034 302 S CB 0.952 64.164 63.200 0.021 0.000 0.879 302 S HN 0.399 nan 8.310 nan 0.000 0.528 303 P HA -0.155 nan 4.420 nan 0.000 0.217 303 P C 1.507 178.767 177.300 -0.068 0.000 1.148 303 P CA 1.306 64.384 63.100 -0.036 0.000 0.828 303 P CB 0.012 31.684 31.700 -0.046 0.000 0.783 304 E N -0.046 120.116 120.200 -0.063 0.000 2.077 304 E HA -0.169 4.181 4.350 0.000 0.000 0.193 304 E C 1.943 178.477 176.600 -0.109 0.000 0.989 304 E CA 1.122 57.473 56.400 -0.083 0.000 0.800 304 E CB -0.518 29.141 29.700 -0.068 0.000 0.746 304 E HN 0.181 nan 8.360 nan 0.000 0.452 305 I N 1.069 121.579 120.570 -0.101 0.000 2.179 305 I HA -0.305 3.865 4.170 0.000 0.000 0.242 305 I C 2.579 178.555 176.117 -0.236 0.000 1.088 305 I CA 0.899 62.101 61.300 -0.164 0.000 1.357 305 I CB -0.198 37.707 38.000 -0.158 0.000 1.051 305 I HN 0.181 nan 8.210 nan 0.000 0.409 306 L N -0.217 120.907 121.223 -0.166 0.000 2.046 306 L HA -0.233 4.107 4.340 0.000 0.000 0.208 306 L C 2.732 179.474 176.870 -0.214 0.000 1.077 306 L CA 1.137 55.872 54.840 -0.174 0.000 0.747 306 L CB -0.696 41.353 42.059 -0.017 0.000 0.896 306 L HN 0.323 nan 8.230 nan 0.000 0.432 307 Q N -0.094 119.589 119.800 -0.195 0.000 2.084 307 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 307 Q C 2.442 178.333 176.000 -0.183 0.000 0.978 307 Q CA 1.826 57.506 55.803 -0.205 0.000 0.844 307 Q CB -0.420 28.214 28.738 -0.174 0.000 0.898 307 Q HN 0.533 nan 8.270 nan 0.000 0.426 308 A N 0.214 122.919 122.820 -0.192 0.000 1.902 308 A HA -0.190 4.130 4.320 0.000 0.000 0.217 308 A C 2.563 179.992 177.584 -0.259 0.000 1.181 308 A CA 1.584 53.505 52.037 -0.192 0.000 0.623 308 A CB -0.940 17.956 19.000 -0.173 0.000 0.818 308 A HN 0.480 nan 8.150 nan 0.000 0.443 309 C N -2.157 116.914 119.300 -0.381 0.000 2.440 309 C HA -0.042 4.418 4.460 0.000 0.000 0.278 309 C C 2.401 177.132 174.990 -0.432 0.000 1.295 309 C CA 0.809 59.484 59.018 -0.573 0.000 1.738 309 C CB -1.699 25.259 27.740 -1.304 0.000 1.987 309 C HN 0.674 nan 8.230 nan 0.000 0.492 310 F N 1.978 121.503 119.950 -0.709 0.000 2.102 310 F HA -0.166 4.361 4.527 0.000 0.000 0.298 310 F C 2.366 177.854 175.800 -0.520 0.000 1.105 310 F CA 1.996 59.378 58.000 -1.030 0.000 1.239 310 F CB -0.368 37.980 39.000 -1.086 0.000 0.991 310 F HN 0.301 nan 8.300 nan 0.000 0.474 311 E N 0.063 120.143 120.200 -0.199 0.000 2.077 311 E HA -0.191 4.159 4.350 0.000 0.000 0.193 311 E C 2.358 178.806 176.600 -0.253 0.000 0.989 311 E CA 0.975 57.269 56.400 -0.176 0.000 0.800 311 E CB -0.408 29.234 29.700 -0.096 0.000 0.746 311 E HN 0.504 nan 8.360 nan 0.000 0.452 312 A N 1.505 124.167 122.820 -0.264 0.000 1.902 312 A HA -0.137 4.183 4.320 0.000 0.000 0.217 312 A C 2.403 179.773 177.584 -0.355 0.000 1.181 312 A CA 1.716 53.597 52.037 -0.260 0.000 0.623 312 A CB -0.715 18.151 19.000 -0.224 0.000 0.818 312 A HN 0.299 nan 8.150 nan 0.000 0.443 313 A N 0.343 122.902 122.820 -0.436 0.000 1.883 313 A HA -0.251 4.069 4.320 0.000 0.000 0.217 313 A C 2.099 179.154 177.584 -0.881 0.000 1.186 313 A CA 1.860 53.489 52.037 -0.681 0.000 0.624 313 A CB -0.795 17.954 19.000 -0.418 0.000 0.822 313 A HN 0.668 nan 8.150 nan 0.000 0.444 314 N N -0.050 118.286 118.700 -0.606 0.000 2.104 314 N HA -0.213 4.527 4.740 0.000 0.000 0.190 314 N C 1.651 177.052 175.510 -0.181 0.000 1.024 314 N CA 1.929 54.779 53.050 -0.335 0.000 0.853 314 N CB -0.208 38.086 38.487 -0.322 0.000 1.008 314 N HN 0.677 nan 8.380 nan 0.000 0.424 315 E N -0.035 120.038 120.200 -0.211 0.000 2.047 315 E HA -0.103 4.247 4.350 0.000 0.000 0.191 315 E C 2.152 178.678 176.600 -0.123 0.000 0.987 315 E CA 1.052 57.374 56.400 -0.130 0.000 0.799 315 E CB 0.044 29.666 29.700 -0.130 0.000 0.752 315 E HN 0.140 nan 8.360 nan 0.000 0.449 316 V N 0.823 120.597 119.914 -0.233 0.000 2.332 316 V HA -0.273 3.847 4.120 0.000 0.000 0.248 316 V C 1.972 178.059 176.094 -0.012 0.000 1.055 316 V CA 1.737 63.918 62.300 -0.198 0.000 1.038 316 V CB -0.607 30.979 31.823 -0.395 0.000 0.651 316 V HN 0.278 nan 8.190 nan 0.000 0.450 317 Y N 0.592 120.902 120.300 0.016 0.000 2.242 317 Y HA -0.026 4.524 4.550 0.000 0.000 0.291 317 Y C 2.524 178.496 175.900 0.119 0.000 1.137 317 Y CA 0.476 58.635 58.100 0.098 0.000 1.181 317 Y CB -1.484 37.112 38.460 0.227 0.000 0.989 317 Y HN 0.200 nan 8.280 nan 0.000 0.527 318 A N 0.346 123.302 122.820 0.228 0.000 1.902 318 A HA -0.219 4.101 4.320 0.000 0.000 0.217 318 A C 2.132 179.777 177.584 0.103 0.000 1.181 318 A CA 1.878 54.011 52.037 0.160 0.000 0.623 318 A CB -0.670 18.386 19.000 0.093 0.000 0.818 318 A HN 0.511 nan 8.150 nan 0.000 0.443 319 E N -1.427 118.807 120.200 0.057 0.000 2.051 319 E HA -0.219 4.131 4.350 0.000 0.000 0.192 319 E C 1.992 178.596 176.600 0.007 0.000 0.991 319 E CA 1.522 57.939 56.400 0.028 0.000 0.799 319 E CB -0.252 29.453 29.700 0.010 0.000 0.748 319 E HN 0.549 nan 8.360 nan 0.000 0.449 320 M N 1.221 120.795 119.600 -0.043 0.000 2.132 320 M HA -0.142 4.338 4.480 0.000 0.000 0.263 320 M C 1.631 177.841 176.300 -0.150 0.000 1.065 320 M CA 1.667 56.820 55.300 -0.246 0.000 1.122 320 M CB -0.027 32.155 32.600 -0.697 0.000 1.365 320 M HN -0.015 nan 8.290 nan 0.000 0.411 321 E N -0.605 119.637 120.200 0.070 0.000 2.118 321 E HA -0.182 4.169 4.350 0.000 0.000 0.195 321 E C 1.925 178.616 176.600 0.152 0.000 0.992 321 E CA 1.297 57.846 56.400 0.247 0.000 0.804 321 E CB -0.296 29.596 29.700 0.321 0.000 0.741 321 E HN 0.629 nan 8.360 nan 0.000 0.458 322 A N 1.076 123.957 122.820 0.102 0.000 1.930 322 A HA -0.147 4.173 4.320 0.000 0.000 0.217 322 A C 2.260 179.883 177.584 0.065 0.000 1.175 322 A CA 1.767 53.852 52.037 0.079 0.000 0.627 322 A CB -0.298 18.740 19.000 0.063 0.000 0.815 322 A HN 0.313 nan 8.150 nan 0.000 0.443 323 S N -1.503 114.225 115.700 0.047 0.000 2.524 323 S HA 0.101 4.571 4.470 0.000 0.000 0.216 323 S C 0.469 175.099 174.600 0.051 0.000 0.987 323 S CA 0.222 58.447 58.200 0.041 0.000 0.909 323 S CB -0.065 63.151 63.200 0.026 0.000 0.781 323 S HN 0.390 nan 8.310 nan 0.000 0.521 324 N N 1.692 120.429 118.700 0.063 0.000 2.664 324 N HA 0.415 5.155 4.740 0.000 0.000 0.257 324 N C -2.698 172.905 175.510 0.154 0.000 1.108 324 N CA -2.015 51.092 53.050 0.095 0.000 0.822 324 N CB 1.846 40.366 38.487 0.054 0.000 1.199 324 N HN -0.093 nan 8.380 nan 0.000 0.529 325 P HA -0.065 nan 4.420 nan 0.000 0.216 325 P C 1.001 178.386 177.300 0.142 0.000 1.150 325 P CA 1.157 64.335 63.100 0.130 0.000 0.837 325 P CB 0.384 32.145 31.700 0.101 0.000 0.786 326 A N -1.259 121.648 122.820 0.144 0.000 1.902 326 A HA -0.195 4.125 4.320 0.000 0.000 0.217 326 A C 2.112 179.734 177.584 0.064 0.000 1.181 326 A CA 1.287 53.393 52.037 0.115 0.000 0.623 326 A CB -1.801 17.294 19.000 0.158 0.000 0.818 326 A HN 0.139 nan 8.150 nan 0.000 0.443 327 F N 0.707 120.623 119.950 -0.057 0.000 2.102 327 F HA -0.154 4.373 4.527 0.000 0.000 0.298 327 F C 2.228 178.054 175.800 0.043 0.000 1.105 327 F CA 2.267 60.224 58.000 -0.072 0.000 1.239 327 F CB -0.157 38.788 39.000 -0.091 0.000 0.991 327 F HN 0.213 nan 8.300 nan 0.000 0.474 328 K N 0.560 121.173 120.400 0.354 0.000 2.057 328 K HA -0.262 4.059 4.320 0.000 0.000 0.207 328 K C 2.351 179.039 176.600 0.146 0.000 1.049 328 K CA 1.726 58.184 56.287 0.285 0.000 0.931 328 K CB -0.281 32.360 32.500 0.235 0.000 0.714 328 K HN 0.269 nan 8.250 nan 0.000 0.440 329 K N 0.659 121.125 120.400 0.111 0.000 2.026 329 K HA -0.133 4.187 4.320 0.000 0.000 0.208 329 K C 2.050 178.699 176.600 0.082 0.000 1.048 329 K CA 1.691 58.032 56.287 0.089 0.000 0.929 329 K CB -0.088 32.468 32.500 0.092 0.000 0.713 329 K HN 0.171 nan 8.250 nan 0.000 0.439 330 I N -0.295 120.303 120.570 0.047 0.000 2.286 330 I HA -0.243 3.927 4.170 0.000 0.000 0.245 330 I C 2.337 178.451 176.117 -0.005 0.000 1.104 330 I CA 0.909 62.252 61.300 0.070 0.000 1.397 330 I CB -0.341 37.674 38.000 0.025 0.000 1.072 330 I HN 0.467 nan 8.210 nan 0.000 0.417 331 W N 2.393 123.469 121.300 -0.373 0.000 2.388 331 W HA -0.221 4.439 4.660 0.000 0.000 0.294 331 W C 1.831 178.220 176.519 -0.217 0.000 1.212 331 W CA 1.080 58.168 57.345 -0.428 0.000 1.271 331 W CB 0.015 29.121 29.460 -0.589 0.000 1.126 331 W HN 0.166 nan 8.180 nan 0.000 0.535 332 D N -0.261 120.063 120.400 -0.127 0.000 2.144 332 D HA -0.184 4.456 4.640 0.000 0.000 0.199 332 D C 2.289 178.504 176.300 -0.141 0.000 0.984 332 D CA 1.671 55.565 54.000 -0.177 0.000 0.834 332 D CB -0.601 40.178 40.800 -0.035 0.000 0.955 332 D HN 0.053 nan 8.370 nan 0.000 0.465 333 S N -0.365 115.316 115.700 -0.030 0.000 2.355 333 S HA -0.067 4.403 4.470 0.000 0.000 0.222 333 S C 2.091 176.671 174.600 -0.034 0.000 1.031 333 S CA 0.528 58.794 58.200 0.110 0.000 0.993 333 S CB -0.200 63.214 63.200 0.356 0.000 0.859 333 S HN 0.167 nan 8.310 nan 0.000 0.453 334 I N 1.214 121.554 120.570 -0.384 0.000 2.179 334 I HA -0.186 3.984 4.170 0.000 0.000 0.242 334 I C 2.588 178.424 176.117 -0.468 0.000 1.088 334 I CA 1.322 62.195 61.300 -0.713 0.000 1.357 334 I CB -0.291 37.253 38.000 -0.760 0.000 1.051 334 I HN 0.272 nan 8.210 nan 0.000 0.409 335 K N 0.794 120.819 120.400 -0.625 0.000 2.147 335 K HA -0.132 4.188 4.320 0.000 0.000 0.205 335 K C 2.255 178.713 176.600 -0.237 0.000 1.049 335 K CA 1.363 57.317 56.287 -0.555 0.000 0.936 335 K CB -0.227 31.817 32.500 -0.760 0.000 0.722 335 K HN 0.320 nan 8.250 nan 0.000 0.446 336 A N 1.074 123.812 122.820 -0.137 0.000 1.902 336 A HA -0.190 4.131 4.320 0.000 0.000 0.217 336 A C 1.961 179.594 177.584 0.083 0.000 1.181 336 A CA 1.282 53.315 52.037 -0.007 0.000 0.623 336 A CB -0.598 18.429 19.000 0.044 0.000 0.818 336 A HN 0.344 nan 8.150 nan 0.000 0.443 337 F N 0.387 120.316 119.950 -0.035 0.000 2.206 337 F HA -0.002 4.525 4.527 0.000 0.000 0.298 337 F C 2.251 178.065 175.800 0.023 0.000 1.090 337 F CA 1.327 59.341 58.000 0.024 0.000 1.323 337 F CB -0.354 38.692 39.000 0.076 0.000 1.028 337 F HN 0.219 nan 8.300 nan 0.000 0.492 338 R N -0.214 120.200 120.500 -0.143 0.000 2.103 338 R HA -0.177 4.163 4.340 0.000 0.000 0.242 338 R C 2.255 178.537 176.300 -0.030 0.000 1.142 338 R CA 1.997 58.024 56.100 -0.123 0.000 0.960 338 R CB -0.592 29.687 30.300 -0.035 0.000 0.858 338 R HN 0.259 nan 8.270 nan 0.000 0.439 339 S N 0.344 116.025 115.700 -0.032 0.000 2.383 339 S HA -0.103 4.368 4.470 0.000 0.000 0.227 339 S C 1.548 176.135 174.600 -0.023 0.000 1.026 339 S CA 1.337 59.546 58.200 0.014 0.000 0.981 339 S CB -0.055 63.147 63.200 0.003 0.000 0.818 339 S HN 0.461 nan 8.310 nan 0.000 0.472 340 E N 0.055 120.197 120.200 -0.096 0.000 2.072 340 E HA -0.192 4.158 4.350 0.000 0.000 0.191 340 E C 1.957 178.457 176.600 -0.166 0.000 0.985 340 E CA 1.189 57.535 56.400 -0.091 0.000 0.801 340 E CB -0.227 29.450 29.700 -0.038 0.000 0.750 340 E HN 0.615 nan 8.360 nan 0.000 0.452 341 H N -0.103 118.624 119.070 -0.572 0.000 2.319 341 H HA -0.173 4.383 4.556 0.000 0.000 0.299 341 H C 1.382 176.506 175.328 -0.340 0.000 1.092 341 H CA 1.710 57.407 56.048 -0.586 0.000 1.302 341 H CB -0.145 29.018 29.762 -0.997 0.000 1.373 341 H HN 0.134 nan 8.280 nan 0.000 0.497 342 Y N -0.149 120.064 120.300 -0.145 0.000 2.583 342 Y HA -0.017 4.534 4.550 0.000 0.000 0.293 342 Y C 2.486 178.309 175.900 -0.128 0.000 1.157 342 Y CA 1.113 59.131 58.100 -0.138 0.000 1.315 342 Y CB -0.139 38.308 38.460 -0.022 0.000 1.021 342 Y HN 0.291 nan 8.280 nan 0.000 0.536 343 T N -0.698 113.871 114.554 0.025 0.000 2.770 343 T HA -0.190 4.160 4.350 0.000 0.000 0.258 343 T C 1.792 176.527 174.700 0.057 0.000 1.039 343 T CA 1.223 63.344 62.100 0.035 0.000 1.143 343 T CB -0.527 68.370 68.868 0.049 0.000 0.866 343 T HN 0.665 nan 8.240 nan 0.000 0.428 344 W N 2.219 123.436 121.300 -0.139 0.000 2.388 344 W HA -0.056 4.604 4.660 0.000 0.000 0.294 344 W C 2.270 178.709 176.519 -0.133 0.000 1.212 344 W CA 0.852 58.125 57.345 -0.120 0.000 1.271 344 W CB -0.271 29.121 29.460 -0.114 0.000 1.126 344 W HN 0.272 nan 8.180 nan 0.000 0.535 345 A N 1.036 123.558 122.820 -0.496 0.000 2.076 345 A HA -0.256 4.064 4.320 0.000 0.000 0.220 345 A C 1.853 179.255 177.584 -0.304 0.000 1.160 345 A CA 1.716 53.416 52.037 -0.561 0.000 0.653 345 A CB -0.835 17.871 19.000 -0.489 0.000 0.801 345 A HN 0.595 nan 8.150 nan 0.000 0.455 346 Q N -0.735 118.945 119.800 -0.200 0.000 2.436 346 Q HA -0.011 4.329 4.340 0.000 0.000 0.209 346 Q C 1.168 177.122 176.000 -0.075 0.000 0.965 346 Q CA 0.248 55.972 55.803 -0.132 0.000 0.910 346 Q CB -0.036 28.614 28.738 -0.148 0.000 0.980 346 Q HN 0.621 nan 8.270 nan 0.000 0.491 347 I N -0.081 120.377 120.570 -0.186 0.000 5.336 347 I HA -0.003 4.167 4.170 0.000 0.000 0.226 347 I C 2.139 178.156 176.117 -0.166 0.000 0.934 347 I CA 0.849 62.069 61.300 -0.132 0.000 1.596 347 I CB -1.548 36.421 38.000 -0.051 0.000 1.414 347 I HN 0.024 nan 8.210 nan 0.000 0.450 348 A N 0.521 123.132 122.820 -0.348 0.000 1.877 348 A HA -0.157 4.163 4.320 0.000 0.000 0.216 348 A C 2.117 179.610 177.584 -0.152 0.000 1.186 348 A CA 1.429 53.342 52.037 -0.207 0.000 0.620 348 A CB -0.641 18.243 19.000 -0.194 0.000 0.822 348 A HN 0.565 nan 8.150 nan 0.000 0.443 349 E N -1.127 118.899 120.200 -0.290 0.000 2.017 349 E HA -0.219 4.131 4.350 0.000 0.000 0.193 349 E C 1.943 178.545 176.600 0.004 0.000 0.997 349 E CA 1.696 58.018 56.400 -0.131 0.000 0.804 349 E CB -0.646 28.928 29.700 -0.209 0.000 0.757 349 E HN 0.787 nan 8.360 nan 0.000 0.448 350 Y N 2.501 122.735 120.300 -0.110 0.000 2.165 350 Y HA -0.184 4.366 4.550 0.000 0.000 0.286 350 Y C 1.946 177.847 175.900 0.002 0.000 1.155 350 Y CA 1.716 59.791 58.100 -0.042 0.000 1.164 350 Y CB -0.191 38.236 38.460 -0.056 0.000 0.978 350 Y HN 0.009 nan 8.280 nan 0.000 0.513 351 N N -0.934 117.779 118.700 0.022 0.000 2.216 351 N HA -0.217 4.523 4.740 0.000 0.000 0.183 351 N C 1.731 177.231 175.510 -0.017 0.000 1.017 351 N CA 1.491 54.526 53.050 -0.026 0.000 0.861 351 N CB -0.679 37.853 38.487 0.075 0.000 0.986 351 N HN 0.497 nan 8.380 nan 0.000 0.428 352 Y N 2.260 122.516 120.300 -0.073 0.000 2.133 352 Y HA -0.167 4.383 4.550 0.000 0.000 0.287 352 Y C 1.918 177.815 175.900 -0.005 0.000 1.134 352 Y CA 1.567 59.651 58.100 -0.027 0.000 1.133 352 Y CB -0.143 38.297 38.460 -0.034 0.000 0.987 352 Y HN -0.059 nan 8.280 nan 0.000 0.502 353 D N -0.808 119.602 120.400 0.016 0.000 2.117 353 D HA -0.155 4.485 4.640 0.000 0.000 0.197 353 D C 2.122 178.303 176.300 -0.198 0.000 0.987 353 D CA 1.912 55.867 54.000 -0.074 0.000 0.829 353 D CB -0.489 40.310 40.800 -0.001 0.000 0.961 353 D HN 0.367 nan 8.370 nan 0.000 0.460 354 T N 0.581 114.951 114.554 -0.306 0.000 2.708 354 T HA -0.170 4.180 4.350 0.000 0.000 0.266 354 T C 1.727 176.303 174.700 -0.207 0.000 1.037 354 T CA 0.772 62.668 62.100 -0.340 0.000 1.146 354 T CB -0.517 67.996 68.868 -0.592 0.000 0.865 354 T HN 0.136 nan 8.240 nan 0.000 0.435 355 F N 1.692 121.466 119.950 -0.293 0.000 2.095 355 F HA -0.153 4.374 4.527 0.000 0.000 0.298 355 F C 2.149 177.791 175.800 -0.264 0.000 1.104 355 F CA 1.310 59.161 58.000 -0.249 0.000 1.232 355 F CB -0.302 38.550 39.000 -0.248 0.000 0.987 355 F HN 0.006 nan 8.300 nan 0.000 0.475 356 M N -0.362 119.075 119.600 -0.271 0.000 2.175 356 M HA -0.202 4.278 4.480 0.000 0.000 0.264 356 M C 2.242 178.378 176.300 -0.272 0.000 1.063 356 M CA 1.615 56.732 55.300 -0.306 0.000 1.119 356 M CB -1.229 31.198 32.600 -0.288 0.000 1.377 356 M HN 0.307 nan 8.290 nan 0.000 0.415 357 M N -0.738 118.723 119.600 -0.231 0.000 2.175 357 M HA -0.145 4.336 4.480 0.000 0.000 0.264 357 M C 2.201 178.376 176.300 -0.209 0.000 1.063 357 M CA 1.068 56.256 55.300 -0.186 0.000 1.119 357 M CB -0.502 32.007 32.600 -0.152 0.000 1.377 357 M HN 0.008 nan 8.290 nan 0.000 0.415 358 V N 0.309 120.064 119.914 -0.265 0.000 2.343 358 V HA -0.263 3.857 4.120 0.000 0.000 0.247 358 V C 2.521 178.429 176.094 -0.311 0.000 1.051 358 V CA 1.595 63.733 62.300 -0.270 0.000 1.036 358 V CB -0.747 30.901 31.823 -0.292 0.000 0.654 358 V HN 0.482 nan 8.190 nan 0.000 0.451 359 Q N -0.322 119.211 119.800 -0.445 0.000 2.084 359 Q HA -0.260 4.080 4.340 0.000 0.000 0.202 359 Q C 2.248 178.116 176.000 -0.221 0.000 0.978 359 Q CA 1.992 57.570 55.803 -0.375 0.000 0.844 359 Q CB -0.475 27.995 28.738 -0.448 0.000 0.898 359 Q HN 0.712 nan 8.270 nan 0.000 0.426 360 Q N 1.380 121.063 119.800 -0.195 0.000 2.030 360 Q HA -0.147 4.193 4.340 0.000 0.000 0.204 360 Q C 1.511 177.442 176.000 -0.115 0.000 0.986 360 Q CA 1.779 57.502 55.803 -0.133 0.000 0.843 360 Q CB -0.277 28.390 28.738 -0.119 0.000 0.904 360 Q HN 0.291 nan 8.270 nan 0.000 0.420 361 N N -0.202 118.424 118.700 -0.123 0.000 2.309 361 N HA -0.053 4.687 4.740 0.000 0.000 0.182 361 N C 1.040 176.496 175.510 -0.091 0.000 1.018 361 N CA 1.245 54.236 53.050 -0.098 0.000 0.876 361 N CB -0.384 38.046 38.487 -0.096 0.000 0.972 361 N HN 0.421 nan 8.380 nan 0.000 0.434 362 A N -0.166 122.588 122.820 -0.110 0.000 2.238 362 A HA 0.392 4.712 4.320 0.000 0.000 0.208 362 A C 1.478 179.015 177.584 -0.078 0.000 1.177 362 A CA 0.743 52.723 52.037 -0.095 0.000 0.804 362 A CB -0.404 18.526 19.000 -0.116 0.000 0.823 362 A HN 0.290 nan 8.150 nan 0.000 0.482 363 G N -0.368 108.385 108.800 -0.079 0.000 2.143 363 G HA2 -0.281 3.680 3.960 0.000 0.000 0.248 363 G HA3 -0.281 3.680 3.960 0.000 0.000 0.248 363 G C 0.729 175.593 174.900 -0.060 0.000 0.991 363 G CA 0.716 45.779 45.100 -0.062 0.000 0.689 363 G HN 0.551 nan 8.290 nan 0.000 0.522 364 K N -0.751 119.601 120.400 -0.079 0.000 2.393 364 K HA 0.347 4.668 4.320 0.000 0.000 0.193 364 K C 1.387 177.952 176.600 -0.058 0.000 1.026 364 K CA 0.069 56.314 56.287 -0.070 0.000 1.064 364 K CB 0.304 32.748 32.500 -0.094 0.000 0.833 364 K HN 0.437 nan 8.250 nan 0.000 0.521 365 L N 0.000 121.185 121.223 -0.063 0.000 2.949 365 L HA 0.000 4.340 4.340 0.000 0.000 0.249 365 L CA 0.000 54.814 54.840 -0.043 0.000 0.813 365 L CB 0.000 42.026 42.059 -0.054 0.000 0.961 365 L HN 0.000 nan 8.230 nan 0.000 0.502