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 1ups_1_B DATA FIRST_RESID 19 DATA SEQUENCE DFPANPIEKA GYKLDFSDEF NGPTLDREKW TDYYLPHWcK DPESAKANYR DATA SEQUENCE FENGSLVEYI TEDQKPWcPE HDGTVRSSAI MSFDKSWIHN FSGTTDNHER DATA SEQUENCE NEWRGYTTKY GYFEIRAKLS NTGGGGHQAW WMVGMQDDTN DWFNSKQTGE DATA SEQUENCE IDILETFFSK KDTWRIAAYG WNDPNFQTSW TISEDKVPSG DPTSEYHIYA DATA SEQUENCE MEWTPTALKF YYDNELFKVI YGSPDYEMGT ILNIYTDAGS GAHNDVWPKE DATA SEQUENCE WAIDYMRVWK PVDGYKXXXX XNNYLIRNRQ TGKFLYIEEN NDKVSYGDIT DATA SEQUENCE LKNEKNAKWS KEYRDGYTLL KNNETGEYLN IENQTGYIEH GKVPKTWWSA DATA SEQUENCE QWSEVPVDGY TRFVNRWKPN MSIHTESYEG VLQYGNVPNT YWTSQWQLIP DATA SEQUENCE VE 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 19 D HA 0.000 nan 4.640 nan 0.000 0.175 19 D C 0.000 176.258 176.300 -0.070 0.000 2.045 19 D CA 0.000 53.980 54.000 -0.034 0.000 0.868 19 D CB 0.000 40.830 40.800 0.050 0.000 0.688 20 F N 3.050 122.805 119.950 -0.324 0.000 2.456 20 F HA 0.304 4.831 4.527 0.000 0.000 0.358 20 F C -1.696 174.033 175.800 -0.119 0.000 1.095 20 F CA -1.112 56.762 58.000 -0.209 0.000 1.216 20 F CB 0.695 39.535 39.000 -0.267 0.000 1.125 20 F HN -0.030 nan 8.300 nan 0.000 0.549 21 P HA 0.093 nan 4.420 nan 0.000 0.268 21 P C -1.071 176.161 177.300 -0.113 0.000 1.205 21 P CA -0.277 62.638 63.100 -0.307 0.000 0.771 21 P CB 0.587 32.059 31.700 -0.380 0.000 0.858 22 A N 3.916 126.737 122.820 0.003 0.000 2.540 22 A HA 0.031 4.351 4.320 0.000 0.000 0.239 22 A C 0.714 178.371 177.584 0.122 0.000 1.061 22 A CA 0.038 52.177 52.037 0.169 0.000 0.758 22 A CB -0.614 18.500 19.000 0.190 0.000 0.991 22 A HN 0.535 nan 8.150 nan 0.000 0.502 23 N N 1.902 120.741 118.700 0.231 0.000 2.415 23 N HA 0.323 5.063 4.740 0.000 0.000 0.248 23 N C -2.190 173.341 175.510 0.034 0.000 1.271 23 N CA -0.982 52.148 53.050 0.133 0.000 0.913 23 N CB -0.064 38.547 38.487 0.206 0.000 1.129 23 N HN 0.511 nan 8.380 nan 0.000 0.444 24 P HA 0.131 nan 4.420 nan 0.000 0.272 24 P C 1.004 178.333 177.300 0.047 0.000 1.230 24 P CA -0.317 62.773 63.100 -0.017 0.000 0.788 24 P CB 0.659 32.337 31.700 -0.036 0.000 0.949 25 I N -1.028 119.559 120.570 0.028 0.000 2.394 25 I HA -0.095 4.075 4.170 0.000 0.000 0.251 25 I C 1.571 177.865 176.117 0.295 0.000 1.136 25 I CA 1.680 63.039 61.300 0.099 0.000 1.425 25 I CB -1.894 36.083 38.000 -0.037 0.000 1.079 25 I HN 0.634 nan 8.210 nan 0.000 0.425 26 E N 1.318 121.608 120.200 0.150 0.000 2.200 26 E HA 0.418 4.768 4.350 0.000 0.000 0.283 26 E C -0.040 176.532 176.600 -0.046 0.000 1.015 26 E CA -0.770 55.708 56.400 0.131 0.000 0.819 26 E CB 0.645 30.375 29.700 0.049 0.000 1.081 26 E HN 0.540 nan 8.360 nan 0.000 0.397 27 K N 1.613 121.890 120.400 -0.205 0.000 2.307 27 K HA 0.619 4.939 4.320 0.000 0.000 0.263 27 K C -0.199 176.262 176.600 -0.231 0.000 0.973 27 K CA -0.511 55.448 56.287 -0.547 0.000 0.846 27 K CB 1.442 33.047 32.500 -1.491 0.000 1.100 27 K HN 0.714 nan 8.250 nan 0.000 0.438 28 A N 2.953 125.670 122.820 -0.172 0.000 2.561 28 A HA 0.310 4.630 4.320 0.000 0.000 0.251 28 A C 1.172 178.778 177.584 0.036 0.000 1.062 28 A CA 1.102 53.102 52.037 -0.061 0.000 0.761 28 A CB -0.828 18.129 19.000 -0.071 0.000 0.986 28 A HN 1.175 nan 8.150 nan 0.000 0.510 29 G N 0.980 109.787 108.800 0.012 0.000 2.179 29 G HA2 -0.246 3.714 3.960 0.000 0.000 0.260 29 G HA3 -0.246 3.714 3.960 0.000 0.000 0.260 29 G C -0.112 174.685 174.900 -0.170 0.000 0.977 29 G CA 0.791 45.852 45.100 -0.065 0.000 0.641 29 G HN 0.910 nan 8.290 nan 0.000 0.533 30 Y N -0.419 119.812 120.300 -0.116 0.000 2.602 30 Y HA 0.729 5.279 4.550 0.000 0.000 0.342 30 Y C 0.431 176.362 175.900 0.052 0.000 1.029 30 Y CA -0.197 57.873 58.100 -0.050 0.000 1.080 30 Y CB 1.594 39.995 38.460 -0.097 0.000 1.284 30 Y HN 0.425 nan 8.280 nan 0.000 0.485 31 K N 1.192 121.762 120.400 0.284 0.000 2.270 31 K HA 0.694 5.014 4.320 0.000 0.000 0.255 31 K C -1.380 175.418 176.600 0.330 0.000 0.936 31 K CA -0.983 55.450 56.287 0.245 0.000 0.809 31 K CB 1.423 33.990 32.500 0.111 0.000 1.131 31 K HN 0.687 nan 8.250 nan 0.000 0.427 32 L N 1.735 123.103 121.223 0.242 0.000 2.418 32 L HA 0.221 4.561 4.340 0.000 0.000 0.274 32 L C 0.632 177.455 176.870 -0.079 0.000 1.135 32 L CA 0.513 55.313 54.840 -0.065 0.000 0.870 32 L CB 1.129 43.074 42.059 -0.191 0.000 1.154 32 L HN 0.923 nan 8.230 nan 0.000 0.462 33 D N 3.199 123.538 120.400 -0.101 0.000 2.380 33 D HA 0.113 4.753 4.640 0.000 0.000 0.212 33 D C -0.757 175.504 176.300 -0.065 0.000 1.021 33 D CA 0.503 54.498 54.000 -0.009 0.000 0.884 33 D CB 0.385 41.249 40.800 0.108 0.000 1.001 33 D HN 0.366 nan 8.370 nan 0.000 0.506 34 F N 0.306 119.993 119.950 -0.439 0.000 2.650 34 F HA 0.482 5.009 4.527 0.000 0.000 0.310 34 F C -1.662 173.836 175.800 -0.503 0.000 1.112 34 F CA -0.649 56.989 58.000 -0.604 0.000 0.986 34 F CB 1.430 39.666 39.000 -1.273 0.000 1.285 34 F HN -0.126 nan 8.300 nan 0.000 0.440 35 S N 3.769 118.746 115.700 -1.205 0.000 2.537 35 S HA 0.610 5.080 4.470 0.000 0.000 0.270 35 S C -2.285 171.704 174.600 -1.019 0.000 1.142 35 S CA -0.752 56.906 58.200 -0.902 0.000 0.870 35 S CB 2.175 65.026 63.200 -0.582 0.000 1.112 35 S HN 0.680 nan 8.310 nan 0.000 0.466 36 D N 0.482 120.468 120.400 -0.691 0.000 2.686 36 D HA 0.324 4.964 4.640 0.000 0.000 0.249 36 D C 0.056 175.964 176.300 -0.653 0.000 1.260 36 D CA -0.367 53.227 54.000 -0.676 0.000 0.910 36 D CB 1.828 42.208 40.800 -0.701 0.000 1.323 36 D HN 0.548 nan 8.370 nan 0.000 0.561 37 E N 2.886 122.854 120.200 -0.386 0.000 2.489 37 E HA 0.044 4.394 4.350 0.000 0.000 0.193 37 E C 0.417 177.037 176.600 0.033 0.000 1.057 37 E CA -0.212 56.102 56.400 -0.143 0.000 0.866 37 E CB -0.022 29.608 29.700 -0.117 0.000 0.916 37 E HN 0.618 nan 8.360 nan 0.000 0.500 38 F N 0.896 120.894 119.950 0.080 0.000 3.090 38 F HA -0.272 4.255 4.527 0.000 0.000 0.282 38 F C 0.963 176.863 175.800 0.167 0.000 0.923 38 F CA -0.078 58.030 58.000 0.181 0.000 0.977 38 F CB -1.506 37.576 39.000 0.137 0.000 0.954 38 F HN 0.116 nan 8.300 nan 0.000 0.695 39 N N 0.547 119.321 118.700 0.122 0.000 2.422 39 N HA 0.227 4.967 4.740 0.000 0.000 0.181 39 N C 1.419 176.842 175.510 -0.145 0.000 1.080 39 N CA 1.196 54.265 53.050 0.032 0.000 0.893 39 N CB 0.258 38.734 38.487 -0.018 0.000 0.973 39 N HN 0.662 nan 8.380 nan 0.000 0.456 40 G N 1.406 109.884 108.800 -0.535 0.000 2.698 40 G HA2 -0.190 3.770 3.960 0.000 0.000 0.225 40 G HA3 -0.190 3.770 3.960 0.000 0.000 0.225 40 G C -1.859 172.776 174.900 -0.442 0.000 1.345 40 G CA -0.083 44.414 45.100 -1.004 0.000 0.871 40 G HN 0.169 nan 8.290 nan 0.000 0.540 41 P HA 0.192 nan 4.420 nan 0.000 0.251 41 P C 0.752 177.860 177.300 -0.320 0.000 1.223 41 P CA 1.759 64.674 63.100 -0.308 0.000 0.796 41 P CB 0.193 31.833 31.700 -0.101 0.000 1.068 42 T N -2.491 111.876 114.554 -0.312 0.000 2.916 42 T HA 0.486 4.836 4.350 0.000 0.000 0.292 42 T C -0.481 174.259 174.700 0.066 0.000 1.064 42 T CA -1.093 61.009 62.100 0.004 0.000 1.011 42 T CB 1.407 70.322 68.868 0.079 0.000 1.152 42 T HN -0.127 nan 8.240 nan 0.000 0.510 43 L N 2.204 123.683 121.223 0.425 0.000 2.455 43 L HA 0.308 4.648 4.340 0.000 0.000 0.272 43 L C 0.188 177.238 176.870 0.300 0.000 1.174 43 L CA 0.223 55.316 54.840 0.421 0.000 0.869 43 L CB 0.136 42.381 42.059 0.309 0.000 1.130 43 L HN 0.772 nan 8.230 nan 0.000 0.474 44 D N 4.539 125.146 120.400 0.344 0.000 2.359 44 D HA 0.050 4.690 4.640 0.000 0.000 0.250 44 D C 0.839 177.335 176.300 0.327 0.000 1.264 44 D CA 0.131 54.296 54.000 0.276 0.000 0.911 44 D CB 0.481 41.422 40.800 0.235 0.000 1.056 44 D HN 0.524 nan 8.370 nan 0.000 0.499 45 R N 2.374 123.009 120.500 0.224 0.000 2.323 45 R HA -0.006 4.334 4.340 0.000 0.000 0.198 45 R C 0.889 177.307 176.300 0.196 0.000 0.988 45 R CA 0.259 56.462 56.100 0.171 0.000 1.041 45 R CB 0.491 30.831 30.300 0.067 0.000 0.926 45 R HN 0.352 nan 8.270 nan 0.000 0.476 46 E N 0.652 121.003 120.200 0.251 0.000 2.435 46 E HA -0.038 4.312 4.350 0.000 0.000 0.195 46 E C 0.993 177.840 176.600 0.412 0.000 1.029 46 E CA 0.838 57.440 56.400 0.337 0.000 0.865 46 E CB 0.426 30.244 29.700 0.197 0.000 0.833 46 E HN 0.310 nan 8.360 nan 0.000 0.510 47 K N -1.451 119.142 120.400 0.322 0.000 2.387 47 K HA 0.110 4.430 4.320 0.000 0.000 0.197 47 K C 0.049 176.615 176.600 -0.057 0.000 1.127 47 K CA 0.270 56.583 56.287 0.043 0.000 0.950 47 K CB 0.731 33.151 32.500 -0.135 0.000 1.017 47 K HN -0.089 nan 8.250 nan 0.000 0.519 48 W N 0.127 121.767 121.300 0.567 0.000 2.936 48 W HA 0.356 5.016 4.660 0.000 0.000 0.338 48 W C -0.317 176.346 176.519 0.240 0.000 1.121 48 W CA -0.881 56.735 57.345 0.452 0.000 1.209 48 W CB 1.625 31.248 29.460 0.272 0.000 1.420 48 W HN -0.337 nan 8.180 nan 0.000 0.516 49 T N 1.027 115.843 114.554 0.437 0.000 2.895 49 T HA 0.227 4.577 4.350 0.000 0.000 0.283 49 T C -0.077 174.759 174.700 0.227 0.000 1.014 49 T CA -0.541 61.677 62.100 0.197 0.000 1.037 49 T CB 0.704 69.621 68.868 0.082 0.000 1.006 49 T HN 0.491 nan 8.240 nan 0.000 0.468 50 D N 2.648 123.162 120.400 0.190 0.000 2.895 50 D HA 0.163 4.803 4.640 0.000 0.000 0.258 50 D C -0.880 175.339 176.300 -0.135 0.000 1.311 50 D CA -0.248 53.763 54.000 0.017 0.000 0.843 50 D CB -0.636 40.186 40.800 0.038 0.000 1.055 50 D HN 0.363 nan 8.370 nan 0.000 0.486 51 Y N -0.040 120.295 120.300 0.058 0.000 2.425 51 Y HA 0.345 4.895 4.550 0.000 0.000 0.344 51 Y C -0.731 175.236 175.900 0.111 0.000 0.969 51 Y CA -1.587 56.565 58.100 0.087 0.000 1.052 51 Y CB 1.419 39.924 38.460 0.074 0.000 1.215 51 Y HN -0.052 nan 8.280 nan 0.000 0.451 52 Y N 4.484 124.829 120.300 0.075 0.000 2.404 52 Y HA 0.307 4.857 4.550 0.000 0.000 0.344 52 Y C 0.320 176.244 175.900 0.039 0.000 0.995 52 Y CA -1.703 56.342 58.100 -0.093 0.000 1.201 52 Y CB 0.014 38.226 38.460 -0.413 0.000 1.151 52 Y HN 0.673 nan 8.280 nan 0.000 0.517 53 L N 8.514 129.714 121.223 -0.039 0.000 4.146 53 L HA -0.265 4.075 4.340 0.000 0.000 0.476 53 L C -1.425 175.370 176.870 -0.124 0.000 1.127 53 L CA -0.037 54.745 54.840 -0.098 0.000 0.669 53 L CB -0.582 41.422 42.059 -0.091 0.000 1.517 53 L HN 0.559 nan 8.230 nan 0.000 0.782 54 P HA -0.177 nan 4.420 nan 0.000 0.225 54 P C 1.339 178.618 177.300 -0.035 0.000 1.148 54 P CA 1.619 64.779 63.100 0.100 0.000 0.779 54 P CB -0.175 31.569 31.700 0.072 0.000 0.780 55 H N -2.362 116.608 119.070 -0.166 0.000 2.521 55 H HA -0.034 4.522 4.556 0.000 0.000 0.286 55 H C 1.350 176.558 175.328 -0.200 0.000 1.034 55 H CA 0.494 56.361 56.048 -0.301 0.000 1.278 55 H CB -1.337 28.071 29.762 -0.591 0.000 1.386 55 H HN 0.292 nan 8.280 nan 0.000 0.567 56 W N 1.247 122.446 121.300 -0.168 0.000 2.905 56 W HA 0.169 4.829 4.660 0.000 0.000 0.251 56 W C 0.260 176.857 176.519 0.130 0.000 1.305 56 W CA -0.457 56.857 57.345 -0.052 0.000 1.465 56 W CB 0.376 29.757 29.460 -0.132 0.000 1.122 56 W HN 0.071 nan 8.180 nan 0.000 0.659 57 c N 0.574 119.272 118.600 0.163 0.000 2.379 57 c HA 0.581 5.151 4.570 0.000 0.000 0.323 57 c C 1.758 175.595 174.090 -0.421 0.000 1.262 57 c CA -0.617 55.694 56.329 -0.030 0.000 1.581 57 c CB 0.799 43.305 42.510 -0.007 0.000 2.221 57 c HN 0.370 nan 8.230 nan 0.000 0.497 58 K N 1.003 121.172 120.400 -0.384 0.000 2.044 58 K HA -0.164 4.156 4.320 0.000 0.000 0.210 58 K C 0.522 176.942 176.600 -0.299 0.000 1.049 58 K CA 2.377 58.388 56.287 -0.460 0.000 0.927 58 K CB -0.287 32.137 32.500 -0.126 0.000 0.713 58 K HN 0.861 nan 8.250 nan 0.000 0.443 59 D N -0.628 119.676 120.400 -0.160 0.000 2.460 59 D HA 0.238 4.878 4.640 0.000 0.000 0.232 59 D C -1.932 174.351 176.300 -0.027 0.000 1.079 59 D CA -2.660 51.291 54.000 -0.080 0.000 0.864 59 D CB 1.764 42.543 40.800 -0.036 0.000 1.048 59 D HN 0.039 nan 8.370 nan 0.000 0.523 60 P HA -0.106 nan 4.420 nan 0.000 0.225 60 P C 0.825 178.264 177.300 0.231 0.000 1.148 60 P CA 0.529 63.666 63.100 0.063 0.000 0.779 60 P CB 0.550 32.215 31.700 -0.059 0.000 0.780 61 E N 0.532 120.843 120.200 0.184 0.000 2.204 61 E HA -0.115 4.235 4.350 0.000 0.000 0.195 61 E C 2.103 178.814 176.600 0.184 0.000 0.990 61 E CA 1.388 57.938 56.400 0.250 0.000 0.821 61 E CB -0.781 29.006 29.700 0.144 0.000 0.750 61 E HN 0.427 nan 8.360 nan 0.000 0.477 62 S N 0.349 116.137 115.700 0.147 0.000 2.442 62 S HA -0.034 4.436 4.470 0.000 0.000 0.236 62 S C 1.904 176.641 174.600 0.228 0.000 1.007 62 S CA 0.943 59.225 58.200 0.136 0.000 0.965 62 S CB -0.044 63.207 63.200 0.084 0.000 0.773 62 S HN 0.209 nan 8.310 nan 0.000 0.504 63 A N 0.343 123.355 122.820 0.321 0.000 2.307 63 A HA 0.409 4.729 4.320 0.000 0.000 0.218 63 A C 0.817 178.526 177.584 0.207 0.000 1.228 63 A CA -0.264 52.039 52.037 0.445 0.000 0.857 63 A CB -0.258 19.095 19.000 0.588 0.000 0.897 63 A HN 0.451 nan 8.150 nan 0.000 0.495 64 K N 1.119 121.511 120.400 -0.013 0.000 2.350 64 K HA 0.479 4.799 4.320 0.000 0.000 0.279 64 K C 0.196 176.672 176.600 -0.207 0.000 1.027 64 K CA 0.395 56.442 56.287 -0.400 0.000 0.969 64 K CB 0.569 32.828 32.500 -0.402 0.000 0.954 64 K HN 0.236 nan 8.250 nan 0.000 0.474 65 A N 4.293 126.982 122.820 -0.218 0.000 2.371 65 A HA 0.298 4.618 4.320 0.000 0.000 0.257 65 A C -0.607 176.887 177.584 -0.150 0.000 1.089 65 A CA -0.595 51.369 52.037 -0.122 0.000 0.794 65 A CB 0.210 19.181 19.000 -0.048 0.000 1.029 65 A HN 0.852 nan 8.150 nan 0.000 0.488 66 N N 0.680 119.210 118.700 -0.283 0.000 2.400 66 N HA 0.620 5.360 4.740 0.000 0.000 0.288 66 N C -1.202 173.899 175.510 -0.681 0.000 1.024 66 N CA 0.174 52.869 53.050 -0.591 0.000 0.894 66 N CB 1.522 39.521 38.487 -0.814 0.000 1.173 66 N HN 0.687 nan 8.380 nan 0.000 0.487 67 Y N -1.123 118.821 120.300 -0.593 0.000 2.713 67 Y HA 0.601 5.151 4.550 0.000 0.000 0.335 67 Y C -0.847 175.014 175.900 -0.065 0.000 1.222 67 Y CA -1.362 56.531 58.100 -0.345 0.000 1.061 67 Y CB 1.077 39.298 38.460 -0.398 0.000 1.314 67 Y HN 0.573 nan 8.280 nan 0.000 0.453 68 R N 0.093 120.636 120.500 0.072 0.000 2.844 68 R HA 0.799 5.139 4.340 0.000 0.000 0.264 68 R C -2.247 173.916 176.300 -0.227 0.000 1.077 68 R CA -0.933 55.175 56.100 0.013 0.000 0.953 68 R CB 1.636 31.997 30.300 0.102 0.000 1.272 68 R HN 0.523 nan 8.270 nan 0.000 0.447 69 F N -0.560 119.448 119.950 0.097 0.000 2.546 69 F HA 0.565 5.092 4.527 0.000 0.000 0.320 69 F C -0.362 175.460 175.800 0.037 0.000 1.076 69 F CA -0.559 57.478 58.000 0.062 0.000 0.928 69 F CB 2.577 41.622 39.000 0.075 0.000 1.189 69 F HN 0.570 nan 8.300 nan 0.000 0.465 70 E N 1.363 121.679 120.200 0.194 0.000 2.307 70 E HA 0.256 4.606 4.350 0.000 0.000 0.280 70 E C -1.160 175.505 176.600 0.108 0.000 0.900 70 E CA -0.621 55.847 56.400 0.114 0.000 0.790 70 E CB 0.813 30.549 29.700 0.059 0.000 1.261 70 E HN 0.765 nan 8.360 nan 0.000 0.405 71 N N 2.848 121.599 118.700 0.085 0.000 2.727 71 N HA -0.273 4.467 4.740 0.000 0.000 0.249 71 N C 0.515 176.057 175.510 0.054 0.000 1.048 71 N CA 0.757 53.842 53.050 0.058 0.000 0.714 71 N CB -0.856 37.663 38.487 0.054 0.000 0.959 71 N HN 0.898 nan 8.380 nan 0.000 0.544 72 G N -2.092 106.761 108.800 0.088 0.000 2.143 72 G HA2 -0.302 3.658 3.960 0.000 0.000 0.248 72 G HA3 -0.302 3.658 3.960 0.000 0.000 0.248 72 G C -0.079 174.910 174.900 0.147 0.000 0.991 72 G CA 0.385 45.542 45.100 0.095 0.000 0.689 72 G HN 0.518 nan 8.290 nan 0.000 0.522 73 S N -0.758 115.043 115.700 0.167 0.000 2.513 73 S HA 0.678 5.148 4.470 0.000 0.000 0.299 73 S C -0.254 174.372 174.600 0.042 0.000 1.087 73 S CA -0.662 57.609 58.200 0.118 0.000 1.012 73 S CB 2.103 65.368 63.200 0.108 0.000 1.044 73 S HN 0.995 nan 8.310 nan 0.000 0.485 74 L N 3.991 125.070 121.223 -0.241 0.000 2.360 74 L HA 0.495 4.835 4.340 0.000 0.000 0.276 74 L C -1.023 175.496 176.870 -0.585 0.000 1.121 74 L CA 0.213 54.631 54.840 -0.704 0.000 0.845 74 L CB 0.440 41.755 42.059 -1.240 0.000 1.143 74 L HN 0.408 nan 8.230 nan 0.000 0.452 75 V N 5.714 125.363 119.914 -0.440 0.000 2.293 75 V HA 0.350 4.470 4.120 0.000 0.000 0.275 75 V C 0.007 176.040 176.094 -0.102 0.000 1.021 75 V CA -0.655 61.508 62.300 -0.227 0.000 0.815 75 V CB 0.782 32.560 31.823 -0.074 0.000 1.025 75 V HN 0.774 nan 8.190 nan 0.000 0.448 76 E N 4.586 124.707 120.200 -0.132 0.000 2.283 76 E HA 0.544 4.894 4.350 0.000 0.000 0.278 76 E C -1.166 175.539 176.600 0.175 0.000 1.027 76 E CA -0.347 56.047 56.400 -0.010 0.000 0.843 76 E CB 1.402 31.102 29.700 -0.000 0.000 1.062 76 E HN 0.740 nan 8.360 nan 0.000 0.401 77 Y N -0.373 119.944 120.300 0.027 0.000 2.588 77 Y HA 0.644 5.194 4.550 0.000 0.000 0.343 77 Y C -1.144 174.785 175.900 0.049 0.000 1.065 77 Y CA -1.322 56.802 58.100 0.040 0.000 1.038 77 Y CB 0.999 39.471 38.460 0.020 0.000 1.297 77 Y HN 0.267 nan 8.280 nan 0.000 0.467 78 I N 3.117 123.846 120.570 0.265 0.000 2.389 78 I HA 0.382 4.552 4.170 0.000 0.000 0.288 78 I C -0.078 176.285 176.117 0.411 0.000 0.999 78 I CA -0.866 60.581 61.300 0.245 0.000 1.129 78 I CB 2.281 40.438 38.000 0.261 0.000 1.288 78 I HN 0.883 nan 8.210 nan 0.000 0.444 79 T N 0.602 115.304 114.554 0.246 0.000 2.874 79 T HA 0.155 4.505 4.350 0.000 0.000 0.281 79 T C 0.963 175.412 174.700 -0.419 0.000 0.994 79 T CA -0.541 61.605 62.100 0.078 0.000 1.015 79 T CB 1.961 70.841 68.868 0.021 0.000 1.028 79 T HN 0.640 nan 8.240 nan 0.000 0.523 80 E N 0.841 120.448 120.200 -0.988 0.000 2.160 80 E HA -0.193 4.157 4.350 0.000 0.000 0.195 80 E C 1.119 177.183 176.600 -0.892 0.000 0.991 80 E CA 1.756 57.035 56.400 -1.868 0.000 0.810 80 E CB -0.218 28.533 29.700 -1.582 0.000 0.742 80 E HN 0.870 nan 8.360 nan 0.000 0.466 81 D N -0.282 119.827 120.400 -0.486 0.000 2.340 81 D HA -0.058 4.582 4.640 0.000 0.000 0.217 81 D C 0.618 176.816 176.300 -0.172 0.000 1.081 81 D CA -0.198 53.636 54.000 -0.277 0.000 0.842 81 D CB -0.664 40.020 40.800 -0.194 0.000 0.934 81 D HN 0.072 nan 8.370 nan 0.000 0.511 82 Q N 1.207 120.911 119.800 -0.161 0.000 2.300 82 Q HA 0.057 4.397 4.340 0.000 0.000 0.280 82 Q C -0.327 175.657 176.000 -0.027 0.000 1.033 82 Q CA 0.031 55.797 55.803 -0.062 0.000 0.903 82 Q CB 0.690 29.418 28.738 -0.016 0.000 1.195 82 Q HN 0.023 nan 8.270 nan 0.000 0.386 83 K N 4.688 125.089 120.400 0.002 0.000 2.098 83 K HA 0.346 4.666 4.320 0.000 0.000 0.257 83 K C -2.336 174.312 176.600 0.079 0.000 0.999 83 K CA -1.848 54.453 56.287 0.024 0.000 0.924 83 K CB 0.495 33.003 32.500 0.014 0.000 1.028 83 K HN 0.506 nan 8.250 nan 0.000 0.466 84 P HA -0.143 nan 4.420 nan 0.000 0.265 84 P C 0.355 177.738 177.300 0.138 0.000 1.187 84 P CA 0.089 63.261 63.100 0.120 0.000 0.766 84 P CB 0.234 31.959 31.700 0.041 0.000 0.820 85 W N 2.774 124.148 121.300 0.123 0.000 2.467 85 W HA 0.086 4.746 4.660 0.000 0.000 0.275 85 W C -0.350 176.260 176.519 0.151 0.000 1.239 85 W CA 0.427 57.863 57.345 0.151 0.000 1.266 85 W CB -0.592 29.017 29.460 0.248 0.000 1.112 85 W HN 0.230 nan 8.180 nan 0.000 0.576 86 c N 3.630 121.753 118.600 -0.795 0.000 3.166 86 c HA 0.226 4.796 4.570 0.000 0.000 0.277 86 c C -0.911 172.869 174.090 -0.516 0.000 0.984 86 c CA -1.072 54.754 56.329 -0.839 0.000 1.142 86 c CB -0.182 41.321 42.510 -1.678 0.000 1.721 86 c HN -0.079 nan 8.230 nan 0.000 0.628 87 P HA -0.144 nan 4.420 nan 0.000 0.220 87 P C 1.424 178.604 177.300 -0.199 0.000 1.148 87 P CA 1.510 64.500 63.100 -0.183 0.000 0.803 87 P CB 0.122 31.754 31.700 -0.113 0.000 0.782 88 E N -0.599 119.428 120.200 -0.289 0.000 2.204 88 E HA -0.191 4.159 4.350 0.000 0.000 0.194 88 E C 1.167 177.422 176.600 -0.575 0.000 0.989 88 E CA 1.190 57.333 56.400 -0.428 0.000 0.824 88 E CB -0.750 28.634 29.700 -0.526 0.000 0.756 88 E HN 0.426 nan 8.360 nan 0.000 0.477 89 H N -0.879 118.116 119.070 -0.125 0.000 3.205 89 H HA 0.191 4.747 4.556 0.000 0.000 0.252 89 H C 0.338 175.708 175.328 0.070 0.000 1.015 89 H CA 0.362 56.349 56.048 -0.101 0.000 1.192 89 H CB 0.803 30.425 29.762 -0.234 0.000 1.474 89 H HN 0.121 nan 8.280 nan 0.000 0.484 90 D N 0.328 120.787 120.400 0.098 0.000 2.571 90 D HA 0.231 4.871 4.640 0.000 0.000 0.239 90 D C 1.319 177.668 176.300 0.083 0.000 1.267 90 D CA 0.589 54.704 54.000 0.191 0.000 0.823 90 D CB 0.516 41.466 40.800 0.251 0.000 1.056 90 D HN 0.460 nan 8.370 nan 0.000 0.494 91 G N 0.785 109.595 108.800 0.018 0.000 2.634 91 G HA2 -0.420 3.540 3.960 0.000 0.000 0.309 91 G HA3 -0.420 3.540 3.960 0.000 0.000 0.309 91 G C 1.275 176.193 174.900 0.030 0.000 1.265 91 G CA 1.274 46.385 45.100 0.019 0.000 0.998 91 G HN 0.444 nan 8.290 nan 0.000 0.551 92 T N -1.040 113.553 114.554 0.065 0.000 3.113 92 T HA 0.308 4.658 4.350 0.000 0.000 0.263 92 T C 1.261 176.051 174.700 0.150 0.000 1.143 92 T CA 0.998 63.153 62.100 0.092 0.000 1.090 92 T CB -0.233 68.693 68.868 0.096 0.000 0.922 92 T HN 1.066 nan 8.240 nan 0.000 0.521 93 V N 2.435 122.465 119.914 0.195 0.000 2.557 93 V HA 0.213 4.333 4.120 0.000 0.000 0.301 93 V C 0.569 176.910 176.094 0.412 0.000 1.026 93 V CA -0.032 62.460 62.300 0.320 0.000 1.137 93 V CB -0.257 31.844 31.823 0.464 0.000 0.917 93 V HN 0.382 nan 8.190 nan 0.000 0.484 94 R N 3.014 123.709 120.500 0.326 0.000 2.460 94 R HA 0.714 5.054 4.340 0.000 0.000 0.303 94 R C -0.346 176.042 176.300 0.145 0.000 0.968 94 R CA -0.020 56.245 56.100 0.276 0.000 0.889 94 R CB 1.833 32.253 30.300 0.201 0.000 1.123 94 R HN 0.776 nan 8.270 nan 0.000 0.455 95 S N 0.513 116.225 115.700 0.019 0.000 2.536 95 S HA 0.572 5.042 4.470 0.000 0.000 0.271 95 S C -1.344 173.072 174.600 -0.306 0.000 1.134 95 S CA -0.608 57.355 58.200 -0.395 0.000 0.897 95 S CB 1.332 63.938 63.200 -0.990 0.000 1.094 95 S HN 0.438 nan 8.310 nan 0.000 0.473 96 S N 2.282 117.772 115.700 -0.350 0.000 2.530 96 S HA 0.822 5.292 4.470 0.000 0.000 0.322 96 S C -0.582 173.825 174.600 -0.321 0.000 1.085 96 S CA -0.456 57.586 58.200 -0.264 0.000 1.096 96 S CB 1.197 64.273 63.200 -0.206 0.000 0.988 96 S HN 0.978 nan 8.310 nan 0.000 0.466 97 A N 3.292 125.937 122.820 -0.291 0.000 2.435 97 A HA 0.887 5.207 4.320 0.000 0.000 0.304 97 A C -0.522 176.954 177.584 -0.180 0.000 1.064 97 A CA -0.911 50.962 52.037 -0.274 0.000 0.727 97 A CB 0.906 19.682 19.000 -0.373 0.000 1.284 97 A HN 0.901 nan 8.150 nan 0.000 0.415 98 I N -1.181 119.276 120.570 -0.187 0.000 2.603 98 I HA 0.845 5.015 4.170 0.000 0.000 0.300 98 I C -0.669 175.512 176.117 0.107 0.000 1.017 98 I CA -0.985 60.258 61.300 -0.096 0.000 1.098 98 I CB 1.959 39.751 38.000 -0.346 0.000 1.279 98 I HN 0.599 nan 8.210 nan 0.000 0.437 99 M N 3.565 123.341 119.600 0.293 0.000 2.501 99 M HA 0.292 4.772 4.480 0.000 0.000 0.293 99 M C 0.283 176.851 176.300 0.447 0.000 1.192 99 M CA -0.704 54.737 55.300 0.236 0.000 0.886 99 M CB 2.387 34.786 32.600 -0.334 0.000 1.710 99 M HN 0.752 nan 8.290 nan 0.000 0.457 100 S N 0.713 116.611 115.700 0.330 0.000 2.743 100 S HA 0.346 4.816 4.470 0.000 0.000 0.230 100 S C -0.335 174.282 174.600 0.029 0.000 0.950 100 S CA -0.338 57.878 58.200 0.027 0.000 0.976 100 S CB -0.783 62.269 63.200 -0.247 0.000 0.779 100 S HN 0.599 nan 8.310 nan 0.000 0.487 101 F N -2.032 118.005 119.950 0.146 0.000 2.773 101 F HA 0.789 5.317 4.527 0.000 0.000 0.314 101 F C -1.982 174.067 175.800 0.414 0.000 1.160 101 F CA -1.229 56.819 58.000 0.079 0.000 0.920 101 F CB 0.759 39.740 39.000 -0.032 0.000 1.323 101 F HN -0.045 nan 8.300 nan 0.000 0.457 102 D N 1.606 122.306 120.400 0.499 0.000 2.613 102 D HA 0.353 4.993 4.640 0.000 0.000 0.230 102 D C -1.858 174.628 176.300 0.311 0.000 1.365 102 D CA -0.206 53.987 54.000 0.322 0.000 0.976 102 D CB 1.736 42.719 40.800 0.305 0.000 1.415 102 D HN 0.891 nan 8.370 nan 0.000 0.589 103 K N 1.993 122.525 120.400 0.220 0.000 2.561 103 K HA 0.431 4.751 4.320 0.000 0.000 0.254 103 K C -0.844 175.565 176.600 -0.319 0.000 0.942 103 K CA -0.566 55.747 56.287 0.044 0.000 0.818 103 K CB 1.376 33.947 32.500 0.118 0.000 1.306 103 K HN 0.249 nan 8.250 nan 0.000 0.435 104 S N 2.207 117.731 115.700 -0.293 0.000 2.558 104 S HA -0.037 4.433 4.470 0.000 0.000 0.287 104 S C -0.141 174.226 174.600 -0.389 0.000 1.321 104 S CA 1.096 59.005 58.200 -0.484 0.000 1.048 104 S CB -0.155 62.920 63.200 -0.208 0.000 0.844 104 S HN 0.846 nan 8.310 nan 0.000 0.512 105 W N -0.910 120.013 121.300 -0.628 0.000 2.062 105 W HA -0.205 4.455 4.660 0.000 0.000 0.257 105 W C -0.089 176.487 176.519 0.095 0.000 1.024 105 W CA -0.351 56.876 57.345 -0.197 0.000 0.471 105 W CB -1.531 27.954 29.460 0.040 0.000 2.039 105 W HN 0.418 nan 8.180 nan 0.000 1.321 106 I N 1.679 122.301 120.570 0.086 0.000 2.618 106 I HA 0.013 4.183 4.170 0.000 0.000 0.284 106 I C 1.391 177.966 176.117 0.764 0.000 1.146 106 I CA 0.418 61.961 61.300 0.404 0.000 1.425 106 I CB -0.462 37.703 38.000 0.275 0.000 1.383 106 I HN 0.193 nan 8.210 nan 0.000 0.562 107 H N 4.362 123.727 119.070 0.493 0.000 2.841 107 H HA -0.222 4.334 4.556 0.000 0.000 0.334 107 H C 0.075 175.335 175.328 -0.112 0.000 1.119 107 H CA 0.132 56.304 56.048 0.207 0.000 1.109 107 H CB -1.045 28.999 29.762 0.471 0.000 1.614 107 H HN 0.634 nan 8.280 nan 0.000 0.397 108 N N 3.054 120.911 118.700 -1.405 0.000 3.245 108 N HA 0.049 4.789 4.740 0.000 0.000 0.296 108 N C 1.066 175.547 175.510 -1.714 0.000 1.254 108 N CA -0.042 51.946 53.050 -1.770 0.000 1.190 108 N CB -0.729 36.503 38.487 -2.091 0.000 1.460 108 N HN 0.549 nan 8.380 nan 0.000 0.538 109 F N 0.054 119.298 119.950 -1.177 0.000 2.250 109 F HA -0.071 4.456 4.527 0.000 0.000 0.301 109 F C 1.852 177.475 175.800 -0.295 0.000 1.077 109 F CA 0.796 58.396 58.000 -0.667 0.000 1.348 109 F CB -0.672 38.139 39.000 -0.316 0.000 1.040 109 F HN 0.263 nan 8.300 nan 0.000 0.509 110 S N -0.756 114.302 115.700 -1.069 0.000 2.535 110 S HA 0.414 4.884 4.470 0.000 0.000 0.214 110 S C 1.704 176.063 174.600 -0.403 0.000 0.980 110 S CA 0.168 58.030 58.200 -0.564 0.000 0.907 110 S CB -0.275 62.521 63.200 -0.673 0.000 0.790 110 S HN 0.998 nan 8.310 nan 0.000 0.510 111 G N 1.270 109.739 108.800 -0.552 0.000 2.179 111 G HA2 -0.269 3.691 3.960 0.000 0.000 0.257 111 G HA3 -0.269 3.691 3.960 0.000 0.000 0.257 111 G C 0.131 174.997 174.900 -0.057 0.000 1.010 111 G CA 0.530 45.498 45.100 -0.220 0.000 0.736 111 G HN 0.809 nan 8.290 nan 0.000 0.513 112 T N -0.356 113.972 114.554 -0.376 0.000 2.898 112 T HA 0.470 4.820 4.350 0.000 0.000 0.301 112 T C 2.026 176.831 174.700 0.174 0.000 1.049 112 T CA 1.192 63.173 62.100 -0.197 0.000 1.095 112 T CB 0.624 69.109 68.868 -0.637 0.000 0.976 112 T HN 0.864 nan 8.240 nan 0.000 0.539 113 T N 0.259 114.980 114.554 0.280 0.000 3.107 113 T HA 0.164 4.514 4.350 0.000 0.000 0.249 113 T C 0.472 175.339 174.700 0.278 0.000 1.096 113 T CA -0.017 62.371 62.100 0.480 0.000 1.012 113 T CB -0.129 68.931 68.868 0.321 0.000 0.977 113 T HN 0.531 nan 8.240 nan 0.000 0.527 114 D N 2.744 123.194 120.400 0.084 0.000 2.688 114 D HA 0.258 4.898 4.640 0.000 0.000 0.228 114 D C -0.214 175.979 176.300 -0.178 0.000 1.116 114 D CA -0.156 53.825 54.000 -0.031 0.000 1.023 114 D CB -0.403 40.484 40.800 0.145 0.000 1.100 114 D HN 0.413 nan 8.370 nan 0.000 0.487 115 N N 0.435 118.866 118.700 -0.448 0.000 2.518 115 N HA 0.162 4.902 4.740 0.000 0.000 0.283 115 N C -1.088 173.998 175.510 -0.708 0.000 1.119 115 N CA -0.368 52.226 53.050 -0.761 0.000 0.983 115 N CB 0.504 37.886 38.487 -1.841 0.000 1.139 115 N HN 0.162 nan 8.380 nan 0.000 0.465 116 H N 0.818 119.711 119.070 -0.296 0.000 2.504 116 H HA 0.326 4.882 4.556 0.000 0.000 0.322 116 H C 0.073 175.288 175.328 -0.188 0.000 1.055 116 H CA -0.438 55.509 56.048 -0.169 0.000 1.231 116 H CB 0.789 30.499 29.762 -0.087 0.000 1.417 116 H HN 0.671 nan 8.280 nan 0.000 0.472 117 E N 3.775 123.937 120.200 -0.062 0.000 2.465 117 E HA 0.145 4.495 4.350 0.000 0.000 0.260 117 E C -0.117 176.459 176.600 -0.041 0.000 0.980 117 E CA -0.277 56.083 56.400 -0.066 0.000 0.927 117 E CB 0.185 29.873 29.700 -0.020 0.000 0.934 117 E HN 0.449 nan 8.360 nan 0.000 0.459 118 R N 2.405 122.872 120.500 -0.055 0.000 2.740 118 R HA 0.397 4.737 4.340 0.000 0.000 0.282 118 R C -0.817 175.485 176.300 0.004 0.000 0.969 118 R CA -1.255 54.828 56.100 -0.028 0.000 0.918 118 R CB 1.318 31.598 30.300 -0.033 0.000 1.175 118 R HN 0.628 nan 8.270 nan 0.000 0.464 119 N N 2.071 120.784 118.700 0.021 0.000 2.420 119 N HA -0.010 4.730 4.740 0.000 0.000 0.262 119 N C 0.000 175.570 175.510 0.099 0.000 1.144 119 N CA 0.040 53.120 53.050 0.050 0.000 0.952 119 N CB 0.868 39.381 38.487 0.044 0.000 1.081 119 N HN 0.483 nan 8.380 nan 0.000 0.480 120 E N 1.931 122.189 120.200 0.096 0.000 2.480 120 E HA -0.063 4.287 4.350 0.000 0.000 0.258 120 E C -1.033 175.696 176.600 0.215 0.000 0.984 120 E CA 0.094 56.571 56.400 0.128 0.000 0.930 120 E CB 0.485 30.229 29.700 0.072 0.000 0.936 120 E HN 0.500 nan 8.360 nan 0.000 0.466 121 W N 4.807 126.138 121.300 0.050 0.000 2.957 121 W HA 0.399 5.059 4.660 0.000 0.000 0.336 121 W C -1.331 175.241 176.519 0.088 0.000 1.087 121 W CA -0.829 56.548 57.345 0.054 0.000 1.235 121 W CB 1.202 30.689 29.460 0.044 0.000 1.399 121 W HN 0.412 nan 8.180 nan 0.000 0.480 122 R N 4.637 124.665 120.500 -0.786 0.000 2.412 122 R HA 0.341 4.681 4.340 0.000 0.000 0.304 122 R C 0.916 176.525 176.300 -1.153 0.000 1.066 122 R CA -0.280 55.356 56.100 -0.774 0.000 0.923 122 R CB 1.483 31.563 30.300 -0.366 0.000 1.156 122 R HN 0.804 nan 8.270 nan 0.000 0.513 123 G N 1.623 109.481 108.800 -1.570 0.000 2.404 123 G HA2 -0.211 3.749 3.960 0.000 0.000 0.214 123 G HA3 -0.211 3.749 3.960 0.000 0.000 0.214 123 G C -0.169 174.506 174.900 -0.375 0.000 1.189 123 G CA 0.929 45.447 45.100 -0.970 0.000 0.789 123 G HN 0.540 nan 8.290 nan 0.000 0.533 124 Y N 1.098 121.071 120.300 -0.546 0.000 2.298 124 Y HA 0.453 5.003 4.550 0.000 0.000 0.322 124 Y C -0.978 174.733 175.900 -0.315 0.000 1.138 124 Y CA -0.860 56.952 58.100 -0.480 0.000 1.127 124 Y CB 1.520 39.407 38.460 -0.956 0.000 1.178 124 Y HN 0.181 nan 8.280 nan 0.000 0.428 125 T N 1.759 115.899 114.554 -0.690 0.000 2.886 125 T HA 0.765 5.115 4.350 0.000 0.000 0.292 125 T C -0.721 173.608 174.700 -0.618 0.000 1.012 125 T CA -0.770 61.015 62.100 -0.525 0.000 0.982 125 T CB 2.063 70.750 68.868 -0.302 0.000 1.018 125 T HN 0.610 nan 8.240 nan 0.000 0.451 126 T N 0.713 115.020 114.554 -0.412 0.000 2.802 126 T HA 0.586 4.936 4.350 0.000 0.000 0.311 126 T C -1.988 172.623 174.700 -0.150 0.000 1.405 126 T CA -0.867 61.054 62.100 -0.299 0.000 1.016 126 T CB 1.983 70.637 68.868 -0.356 0.000 1.352 126 T HN 0.926 nan 8.240 nan 0.000 0.498 127 K N 2.486 122.676 120.400 -0.349 0.000 2.413 127 K HA 0.649 4.969 4.320 0.000 0.000 0.257 127 K C -1.367 174.612 176.600 -1.034 0.000 0.946 127 K CA -0.347 55.400 56.287 -0.900 0.000 0.823 127 K CB 0.555 32.538 32.500 -0.862 0.000 1.109 127 K HN 0.817 nan 8.250 nan 0.000 0.427 128 Y N 0.460 119.815 120.300 -1.575 0.000 2.512 128 Y HA -0.209 4.341 4.550 0.000 0.000 0.020 128 Y C 0.362 176.295 175.900 0.055 0.000 1.708 128 Y CA 0.154 57.733 58.100 -0.867 0.000 1.416 128 Y CB -0.881 37.318 38.460 -0.436 0.000 2.061 128 Y HN 1.002 nan 8.280 nan 0.000 0.255 129 G N 0.017 109.169 108.800 0.587 0.000 2.369 129 G HA2 0.231 4.191 3.960 0.000 0.000 0.307 129 G HA3 0.231 4.191 3.960 0.000 0.000 0.307 129 G C -2.528 172.749 174.900 0.629 0.000 1.327 129 G CA -0.771 44.653 45.100 0.538 0.000 0.963 129 G HN 1.037 nan 8.290 nan 0.000 0.590 130 Y N 0.505 121.033 120.300 0.380 0.000 2.385 130 Y HA 0.714 5.264 4.550 0.000 0.000 0.341 130 Y C -0.605 175.523 175.900 0.380 0.000 0.965 130 Y CA -0.803 57.555 58.100 0.429 0.000 1.180 130 Y CB 0.604 39.191 38.460 0.211 0.000 1.139 130 Y HN 0.390 nan 8.280 nan 0.000 0.502 131 F N 4.114 124.280 119.950 0.360 0.000 2.443 131 F HA 0.477 5.004 4.527 0.000 0.000 0.335 131 F C -0.114 176.109 175.800 0.706 0.000 1.104 131 F CA -0.814 57.540 58.000 0.589 0.000 1.013 131 F CB 1.744 41.099 39.000 0.590 0.000 1.136 131 F HN 0.425 nan 8.300 nan 0.000 0.470 132 E N 4.405 125.158 120.200 0.922 0.000 2.321 132 E HA 0.635 4.985 4.350 0.000 0.000 0.278 132 E C -1.547 175.258 176.600 0.342 0.000 0.902 132 E CA -0.687 56.175 56.400 0.769 0.000 0.758 132 E CB 2.259 32.505 29.700 0.909 0.000 1.213 132 E HN 0.673 nan 8.360 nan 0.000 0.426 133 I N 0.192 120.777 120.570 0.026 0.000 2.892 133 I HA 0.677 4.847 4.170 0.000 0.000 0.306 133 I C -1.087 174.884 176.117 -0.243 0.000 1.078 133 I CA -1.176 59.957 61.300 -0.278 0.000 1.032 133 I CB 2.213 39.849 38.000 -0.608 0.000 1.229 133 I HN 0.447 nan 8.210 nan 0.000 0.435 134 R N 3.444 123.596 120.500 -0.579 0.000 2.437 134 R HA 0.867 5.207 4.340 0.000 0.000 0.310 134 R C -1.474 174.794 176.300 -0.054 0.000 0.955 134 R CA -0.362 55.538 56.100 -0.332 0.000 0.851 134 R CB 1.792 31.729 30.300 -0.605 0.000 1.161 134 R HN 1.020 nan 8.270 nan 0.000 0.446 135 A N 3.780 126.711 122.820 0.185 0.000 2.594 135 A HA 0.458 4.778 4.320 0.000 0.000 0.295 135 A C -1.713 175.908 177.584 0.061 0.000 1.071 135 A CA -0.869 51.242 52.037 0.124 0.000 0.685 135 A CB 1.830 20.845 19.000 0.026 0.000 1.285 135 A HN 0.662 nan 8.150 nan 0.000 0.405 136 K N 2.070 122.301 120.400 -0.282 0.000 2.323 136 K HA 0.679 4.999 4.320 0.000 0.000 0.259 136 K C -1.058 175.542 176.600 -0.001 0.000 0.947 136 K CA -0.530 55.568 56.287 -0.316 0.000 0.819 136 K CB 0.834 32.804 32.500 -0.883 0.000 1.109 136 K HN 0.692 nan 8.250 nan 0.000 0.429 137 L N 1.830 123.124 121.223 0.118 0.000 2.456 137 L HA 0.234 4.574 4.340 0.000 0.000 0.257 137 L C 0.745 177.654 176.870 0.065 0.000 1.162 137 L CA -0.664 54.287 54.840 0.184 0.000 0.808 137 L CB 1.357 43.506 42.059 0.151 0.000 1.136 137 L HN 0.683 nan 8.230 nan 0.000 0.466 138 S N 1.147 116.847 115.700 -0.000 0.000 2.558 138 S HA -0.056 4.414 4.470 0.000 0.000 0.293 138 S C 0.793 175.266 174.600 -0.213 0.000 1.292 138 S CA -0.373 57.683 58.200 -0.239 0.000 1.063 138 S CB 0.023 62.745 63.200 -0.796 0.000 0.831 138 S HN 0.754 nan 8.310 nan 0.000 0.499 139 N N 2.625 121.206 118.700 -0.199 0.000 2.235 139 N HA -0.002 4.738 4.740 0.000 0.000 0.209 139 N C 1.138 176.541 175.510 -0.178 0.000 1.122 139 N CA 0.484 53.452 53.050 -0.138 0.000 0.845 139 N CB -0.414 38.023 38.487 -0.084 0.000 1.004 139 N HN 0.622 nan 8.380 nan 0.000 0.499 140 T N -3.798 110.566 114.554 -0.316 0.000 2.951 140 T HA 0.240 4.590 4.350 0.000 0.000 0.268 140 T C 1.237 175.826 174.700 -0.184 0.000 1.073 140 T CA 0.476 62.399 62.100 -0.296 0.000 1.134 140 T CB -0.882 67.711 68.868 -0.459 0.000 0.884 140 T HN 0.496 nan 8.240 nan 0.000 0.479 141 G N 0.864 109.593 108.800 -0.119 0.000 2.692 141 G HA2 0.292 4.252 3.960 0.000 0.000 0.248 141 G HA3 0.292 4.252 3.960 0.000 0.000 0.248 141 G C 0.441 175.387 174.900 0.078 0.000 1.340 141 G CA -0.149 44.962 45.100 0.019 0.000 0.896 141 G HN 1.965 nan 8.290 nan 0.000 0.570 142 G N -1.951 106.892 108.800 0.071 0.000 2.741 142 G HA2 0.461 4.421 3.960 0.000 0.000 0.222 142 G HA3 0.461 4.421 3.960 0.000 0.000 0.222 142 G C 1.066 176.006 174.900 0.067 0.000 1.364 142 G CA 0.723 45.849 45.100 0.044 0.000 0.866 142 G HN 2.610 nan 8.290 nan 0.000 0.555 143 G N -0.756 108.035 108.800 -0.015 0.000 2.441 143 G HA2 0.763 4.723 3.960 0.000 0.000 0.243 143 G HA3 0.763 4.723 3.960 0.000 0.000 0.243 143 G C 0.828 175.607 174.900 -0.202 0.000 1.281 143 G CA 1.491 46.516 45.100 -0.125 0.000 0.854 143 G HN 2.560 nan 8.290 nan 0.000 0.560 144 G N 1.284 109.746 108.800 -0.564 0.000 2.347 144 G HA2 0.498 4.458 3.960 0.000 0.000 0.477 144 G HA3 0.498 4.458 3.960 0.000 0.000 0.477 144 G C -0.940 172.975 174.900 -1.642 0.000 1.349 144 G CA -0.196 44.303 45.100 -1.001 0.000 1.000 144 G HN 2.050 nan 8.290 nan 0.000 0.605 145 H N -1.592 116.494 119.070 -1.640 0.000 3.003 145 H HA 0.715 5.271 4.556 0.000 0.000 0.327 145 H C -0.988 174.042 175.328 -0.497 0.000 1.353 145 H CA -0.352 55.069 56.048 -1.045 0.000 1.142 145 H CB 1.246 30.626 29.762 -0.637 0.000 1.864 145 H HN 1.001 nan 8.280 nan 0.000 0.529 146 Q N 1.772 121.383 119.800 -0.316 0.000 2.297 146 Q HA 0.817 5.157 4.340 0.000 0.000 0.269 146 Q C -1.272 174.515 176.000 -0.355 0.000 1.051 146 Q CA -1.267 54.140 55.803 -0.661 0.000 0.869 146 Q CB 3.103 30.924 28.738 -1.529 0.000 1.346 146 Q HN 0.775 nan 8.270 nan 0.000 0.457 147 A N 0.927 123.595 122.820 -0.255 0.000 2.488 147 A HA 0.568 4.888 4.320 0.000 0.000 0.298 147 A C -2.345 175.620 177.584 0.635 0.000 1.044 147 A CA -0.657 51.520 52.037 0.234 0.000 0.693 147 A CB 1.377 20.539 19.000 0.271 0.000 1.272 147 A HN 0.715 nan 8.150 nan 0.000 0.402 148 W N 5.667 127.275 121.300 0.514 0.000 2.499 148 W HA 0.761 5.421 4.660 0.000 0.000 0.320 148 W C -1.655 175.243 176.519 0.631 0.000 1.010 148 W CA -1.287 56.405 57.345 0.579 0.000 1.267 148 W CB 0.905 30.667 29.460 0.503 0.000 1.316 148 W HN 0.773 nan 8.180 nan 0.000 0.431 149 W N 6.108 127.608 121.300 0.332 0.000 3.075 149 W HA 0.764 5.424 4.660 0.000 0.000 0.334 149 W C -1.759 174.844 176.519 0.141 0.000 1.243 149 W CA -2.113 55.310 57.345 0.130 0.000 1.170 149 W CB 0.561 30.145 29.460 0.206 0.000 1.452 149 W HN 0.190 nan 8.180 nan 0.000 0.572 150 M N 2.708 122.410 119.600 0.170 0.000 2.530 150 M HA 0.602 5.082 4.480 0.000 0.000 0.307 150 M C -0.435 175.904 176.300 0.065 0.000 1.161 150 M CA -1.047 54.255 55.300 0.004 0.000 0.903 150 M CB 2.596 35.096 32.600 -0.167 0.000 1.711 150 M HN 0.292 nan 8.290 nan 0.000 0.451 151 V N -0.822 119.086 119.914 -0.011 0.000 2.876 151 V HA 0.941 5.062 4.120 0.000 0.000 0.312 151 V C 0.084 176.173 176.094 -0.009 0.000 1.085 151 V CA -0.856 61.479 62.300 0.058 0.000 0.945 151 V CB 1.324 33.193 31.823 0.077 0.000 1.017 151 V HN 0.944 nan 8.190 nan 0.000 0.428 152 G N 2.864 111.730 108.800 0.111 0.000 2.491 152 G HA2 0.361 4.321 3.960 0.000 0.000 0.238 152 G HA3 0.361 4.321 3.960 0.000 0.000 0.238 152 G C 0.430 175.266 174.900 -0.107 0.000 1.277 152 G CA -0.531 44.632 45.100 0.104 0.000 0.851 152 G HN 0.738 nan 8.290 nan 0.000 0.573 153 M N 0.170 119.684 119.600 -0.143 0.000 2.561 153 M HA 0.058 4.538 4.480 0.000 0.000 0.238 153 M C 1.175 177.369 176.300 -0.177 0.000 1.131 153 M CA 0.330 55.498 55.300 -0.219 0.000 1.046 153 M CB -0.881 31.594 32.600 -0.208 0.000 1.532 153 M HN 0.769 nan 8.290 nan 0.000 0.497 154 Q N 0.434 120.100 119.800 -0.224 0.000 2.468 154 Q HA -0.211 4.129 4.340 0.000 0.000 0.289 154 Q C 0.004 175.902 176.000 -0.170 0.000 1.299 154 Q CA 0.473 56.144 55.803 -0.219 0.000 0.838 154 Q CB -1.323 27.349 28.738 -0.110 0.000 1.195 154 Q HN 0.435 nan 8.270 nan 0.000 0.456 155 D N 0.565 120.862 120.400 -0.172 0.000 2.317 155 D HA -0.106 4.534 4.640 0.000 0.000 0.211 155 D C 1.461 177.698 176.300 -0.105 0.000 0.966 155 D CA 1.264 55.196 54.000 -0.114 0.000 0.876 155 D CB 0.031 40.776 40.800 -0.092 0.000 0.927 155 D HN 0.579 nan 8.370 nan 0.000 0.519 156 D N 0.417 120.735 120.400 -0.138 0.000 2.097 156 D HA -0.149 4.491 4.640 0.000 0.000 0.195 156 D C 1.774 178.013 176.300 -0.102 0.000 0.989 156 D CA 1.904 55.835 54.000 -0.116 0.000 0.827 156 D CB -0.707 40.011 40.800 -0.137 0.000 0.966 156 D HN 0.300 nan 8.370 nan 0.000 0.456 157 T N -4.945 109.536 114.554 -0.122 0.000 2.975 157 T HA 0.116 4.466 4.350 0.000 0.000 0.261 157 T C 0.458 175.103 174.700 -0.092 0.000 0.984 157 T CA -0.068 61.966 62.100 -0.110 0.000 0.911 157 T CB -0.108 68.672 68.868 -0.145 0.000 1.127 157 T HN -0.002 nan 8.240 nan 0.000 0.514 158 N N 3.033 121.685 118.700 -0.079 0.000 2.708 158 N HA -0.131 4.609 4.740 0.000 0.000 0.249 158 N C -0.730 174.773 175.510 -0.012 0.000 1.097 158 N CA 1.876 54.913 53.050 -0.022 0.000 0.710 158 N CB -1.195 37.297 38.487 0.008 0.000 1.032 158 N HN 0.920 nan 8.380 nan 0.000 0.551 159 D N -2.727 117.582 120.400 -0.152 0.000 2.798 159 D HA 0.297 4.937 4.640 0.000 0.000 0.308 159 D C 0.692 176.836 176.300 -0.260 0.000 1.187 159 D CA -0.814 52.914 54.000 -0.455 0.000 1.033 159 D CB 0.175 40.522 40.800 -0.756 0.000 1.445 159 D HN 0.043 nan 8.370 nan 0.000 0.550 160 W N -0.187 120.756 121.300 -0.595 0.000 2.726 160 W HA 0.061 4.721 4.660 0.000 0.000 0.285 160 W C 1.164 177.445 176.519 -0.398 0.000 1.110 160 W CA 0.159 57.275 57.345 -0.383 0.000 1.579 160 W CB -0.333 28.921 29.460 -0.344 0.000 1.118 160 W HN 0.294 nan 8.180 nan 0.000 0.556 161 F N 2.159 121.997 119.950 -0.187 0.000 2.216 161 F HA -0.165 4.362 4.527 0.000 0.000 0.300 161 F C 2.054 177.693 175.800 -0.268 0.000 1.085 161 F CA 1.413 59.309 58.000 -0.173 0.000 1.326 161 F CB -0.986 37.985 39.000 -0.047 0.000 1.027 161 F HN -0.066 nan 8.300 nan 0.000 0.497 162 N N -0.769 117.853 118.700 -0.130 0.000 2.353 162 N HA -0.015 4.725 4.740 0.000 0.000 0.185 162 N C 0.631 176.010 175.510 -0.218 0.000 1.098 162 N CA 0.240 53.202 53.050 -0.146 0.000 0.872 162 N CB 0.109 38.524 38.487 -0.120 0.000 0.970 162 N HN 0.048 nan 8.380 nan 0.000 0.467 163 S N 0.915 116.415 115.700 -0.333 0.000 2.565 163 S HA 0.169 4.639 4.470 0.000 0.000 0.276 163 S C 0.911 175.276 174.600 -0.392 0.000 1.326 163 S CA -0.257 57.727 58.200 -0.360 0.000 1.045 163 S CB 0.698 63.650 63.200 -0.413 0.000 0.918 163 S HN -0.032 nan 8.310 nan 0.000 0.505 164 K N 3.211 123.423 120.400 -0.313 0.000 2.399 164 K HA 0.188 4.508 4.320 0.000 0.000 0.204 164 K C -0.166 176.221 176.600 -0.356 0.000 1.023 164 K CA 0.168 56.294 56.287 -0.270 0.000 1.127 164 K CB 0.472 32.881 32.500 -0.151 0.000 0.856 164 K HN 0.658 nan 8.250 nan 0.000 0.514 165 Q N 0.906 120.372 119.800 -0.557 0.000 2.824 165 Q HA 0.108 4.448 4.340 0.000 0.000 0.371 165 Q C -0.044 175.487 176.000 -0.781 0.000 1.071 165 Q CA -0.104 55.022 55.803 -1.128 0.000 1.064 165 Q CB 0.571 28.624 28.738 -1.141 0.000 1.332 165 Q HN 0.146 nan 8.270 nan 0.000 0.445 166 T N -4.292 110.034 114.554 -0.381 0.000 3.200 166 T HA 0.234 4.584 4.350 0.000 0.000 0.284 166 T C 0.859 175.693 174.700 0.223 0.000 1.009 166 T CA -0.284 61.748 62.100 -0.114 0.000 0.907 166 T CB 0.565 69.187 68.868 -0.410 0.000 1.120 166 T HN 0.308 nan 8.240 nan 0.000 0.534 167 G N 1.001 110.000 108.800 0.331 0.000 2.484 167 G HA2 0.392 4.352 3.960 0.000 0.000 0.235 167 G HA3 0.392 4.352 3.960 0.000 0.000 0.235 167 G C -0.683 174.463 174.900 0.410 0.000 1.282 167 G CA -0.375 44.981 45.100 0.426 0.000 0.857 167 G HN 0.553 nan 8.290 nan 0.000 0.571 168 E N 0.860 121.370 120.200 0.516 0.000 2.199 168 E HA 0.464 4.814 4.350 0.000 0.000 0.265 168 E C -0.866 175.974 176.600 0.400 0.000 0.882 168 E CA -0.714 56.002 56.400 0.526 0.000 0.759 168 E CB 1.236 31.453 29.700 0.863 0.000 1.148 168 E HN 0.356 nan 8.360 nan 0.000 0.412 169 I N 3.933 124.663 120.570 0.268 0.000 2.382 169 I HA 0.219 4.390 4.170 0.000 0.000 0.286 169 I C -0.826 175.450 176.117 0.265 0.000 1.002 169 I CA -0.836 60.586 61.300 0.203 0.000 1.135 169 I CB 1.590 39.569 38.000 -0.037 0.000 1.288 169 I HN 0.381 nan 8.210 nan 0.000 0.448 170 D N 7.866 128.436 120.400 0.283 0.000 2.468 170 D HA 0.257 4.897 4.640 0.000 0.000 0.218 170 D C 1.271 177.658 176.300 0.145 0.000 1.155 170 D CA -0.051 54.098 54.000 0.248 0.000 0.924 170 D CB 1.426 42.327 40.800 0.168 0.000 1.029 170 D HN 0.454 nan 8.370 nan 0.000 0.515 171 I N 0.995 121.642 120.570 0.127 0.000 2.315 171 I HA -0.121 4.049 4.170 0.000 0.000 0.248 171 I C 1.055 177.431 176.117 0.433 0.000 1.117 171 I CA 0.981 62.379 61.300 0.164 0.000 1.404 171 I CB 0.138 37.926 38.000 -0.355 0.000 1.071 171 I HN 0.200 nan 8.210 nan 0.000 0.419 172 L N -0.004 121.492 121.223 0.456 0.000 2.464 172 L HA 0.356 4.696 4.340 0.000 0.000 0.266 172 L C -0.172 176.872 176.870 0.291 0.000 0.965 172 L CA -0.212 54.932 54.840 0.506 0.000 0.833 172 L CB 1.869 44.164 42.059 0.394 0.000 1.296 172 L HN -0.076 nan 8.230 nan 0.000 0.405 173 E N 2.139 122.453 120.200 0.190 0.000 2.921 173 E HA 0.163 4.513 4.350 0.000 0.000 0.203 173 E C -0.727 175.951 176.600 0.130 0.000 0.975 173 E CA -0.149 56.318 56.400 0.112 0.000 1.225 173 E CB 0.796 30.475 29.700 -0.035 0.000 1.048 173 E HN 0.697 nan 8.360 nan 0.000 0.477 174 T N 1.697 116.330 114.554 0.132 0.000 2.908 174 T HA 0.010 4.360 4.350 0.000 0.000 0.301 174 T C -0.034 174.812 174.700 0.243 0.000 1.019 174 T CA 0.395 62.580 62.100 0.142 0.000 1.152 174 T CB -0.096 68.836 68.868 0.107 0.000 0.966 174 T HN -0.002 nan 8.240 nan 0.000 0.540 175 F N 2.494 122.393 119.950 -0.084 0.000 2.429 175 F HA 0.310 4.837 4.527 0.000 0.000 0.348 175 F C 1.374 177.189 175.800 0.025 0.000 1.109 175 F CA -1.741 56.179 58.000 -0.132 0.000 1.232 175 F CB -0.249 38.657 39.000 -0.156 0.000 1.157 175 F HN 0.657 nan 8.300 nan 0.000 0.564 176 F N 0.250 120.245 119.950 0.075 0.000 2.202 176 F HA -0.230 4.297 4.527 0.000 0.000 0.301 176 F C 2.336 178.153 175.800 0.029 0.000 1.082 176 F CA 0.922 58.926 58.000 0.006 0.000 1.313 176 F CB -0.318 38.643 39.000 -0.065 0.000 1.024 176 F HN 0.505 nan 8.300 nan 0.000 0.495 177 S N -0.303 115.539 115.700 0.236 0.000 2.603 177 S HA 0.019 4.489 4.470 0.000 0.000 0.220 177 S C 0.496 175.164 174.600 0.114 0.000 0.967 177 S CA -0.038 58.251 58.200 0.148 0.000 0.920 177 S CB -0.327 62.943 63.200 0.117 0.000 0.773 177 S HN 0.290 nan 8.310 nan 0.000 0.529 178 K N 1.914 122.391 120.400 0.128 0.000 2.762 178 K HA 0.230 4.551 4.320 0.000 0.000 0.180 178 K C 0.598 177.238 176.600 0.068 0.000 1.067 178 K CA -0.320 56.004 56.287 0.062 0.000 0.973 178 K CB 0.870 33.370 32.500 0.000 0.000 1.290 178 K HN 0.388 nan 8.250 nan 0.000 0.604 179 K N 0.185 120.625 120.400 0.065 0.000 2.439 179 K HA -0.112 4.208 4.320 0.000 0.000 0.197 179 K C 0.359 176.992 176.600 0.056 0.000 1.041 179 K CA 1.465 57.793 56.287 0.068 0.000 0.970 179 K CB 0.175 32.709 32.500 0.056 0.000 0.773 179 K HN 0.245 nan 8.250 nan 0.000 0.479 180 D N 1.322 121.746 120.400 0.040 0.000 2.368 180 D HA -0.034 4.606 4.640 0.000 0.000 0.218 180 D C 0.255 176.572 176.300 0.028 0.000 1.112 180 D CA -0.079 53.938 54.000 0.027 0.000 0.834 180 D CB 0.089 40.902 40.800 0.022 0.000 0.953 180 D HN 0.255 nan 8.370 nan 0.000 0.505 181 T N -3.849 110.733 114.554 0.048 0.000 2.948 181 T HA 0.493 4.843 4.350 0.000 0.000 0.285 181 T C -1.149 173.647 174.700 0.159 0.000 1.019 181 T CA -0.980 61.168 62.100 0.079 0.000 1.013 181 T CB 1.936 70.819 68.868 0.024 0.000 1.117 181 T HN 0.141 nan 8.240 nan 0.000 0.533 182 W N 2.258 123.538 121.300 -0.032 0.000 2.499 182 W HA 0.550 5.210 4.660 0.000 0.000 0.320 182 W C -0.713 175.794 176.519 -0.020 0.000 1.010 182 W CA -1.914 55.395 57.345 -0.060 0.000 1.267 182 W CB 0.931 30.249 29.460 -0.236 0.000 1.316 182 W HN 0.933 nan 8.180 nan 0.000 0.431 183 R N 6.213 126.837 120.500 0.207 0.000 2.254 183 R HA 0.624 4.964 4.340 0.000 0.000 0.318 183 R C -0.907 175.296 176.300 -0.162 0.000 1.031 183 R CA -0.154 55.901 56.100 -0.075 0.000 0.905 183 R CB 0.502 30.715 30.300 -0.145 0.000 1.050 183 R HN 0.581 nan 8.270 nan 0.000 0.456 184 I N 3.226 123.582 120.570 -0.358 0.000 2.582 184 I HA 0.587 4.757 4.170 0.000 0.000 0.292 184 I C -0.715 175.219 176.117 -0.305 0.000 1.066 184 I CA -0.667 60.349 61.300 -0.474 0.000 1.053 184 I CB 2.241 39.651 38.000 -0.983 0.000 1.241 184 I HN 0.763 nan 8.210 nan 0.000 0.421 185 A N 4.318 127.051 122.820 -0.145 0.000 2.609 185 A HA 1.015 5.335 4.320 0.000 0.000 0.291 185 A C -1.628 176.093 177.584 0.229 0.000 1.096 185 A CA -0.460 51.613 52.037 0.060 0.000 0.684 185 A CB 2.027 21.081 19.000 0.090 0.000 1.282 185 A HN 0.990 nan 8.150 nan 0.000 0.412 186 A N -0.212 122.792 122.820 0.306 0.000 2.605 186 A HA 0.796 5.116 4.320 0.000 0.000 0.294 186 A C -1.856 175.597 177.584 -0.220 0.000 1.062 186 A CA -0.368 51.767 52.037 0.163 0.000 0.682 186 A CB 1.286 20.380 19.000 0.157 0.000 1.278 186 A HN 2.263 nan 8.150 nan 0.000 0.410 187 Y N -0.146 119.805 120.300 -0.583 0.000 2.521 187 Y HA 0.498 5.048 4.550 0.000 0.000 0.326 187 Y C 0.724 176.407 175.900 -0.363 0.000 1.176 187 Y CA -0.313 57.195 58.100 -0.986 0.000 1.079 187 Y CB 1.284 38.312 38.460 -2.386 0.000 1.341 187 Y HN 1.046 nan 8.280 nan 0.000 0.456 188 G N 2.324 110.683 108.800 -0.735 0.000 2.572 188 G HA2 0.004 3.964 3.960 0.000 0.000 0.216 188 G HA3 0.004 3.964 3.960 0.000 0.000 0.216 188 G C 0.287 174.979 174.900 -0.347 0.000 1.133 188 G CA 0.633 45.563 45.100 -0.282 0.000 0.791 188 G HN 0.886 nan 8.290 nan 0.000 0.538 189 W N 0.010 120.518 121.300 -1.319 0.000 2.457 189 W HA -0.302 4.358 4.660 0.000 0.000 0.300 189 W C 1.699 177.992 176.519 -0.378 0.000 1.731 189 W CA 1.622 58.578 57.345 -0.648 0.000 1.793 189 W CB -1.204 28.280 29.460 0.040 0.000 0.920 189 W HN 0.162 nan 8.180 nan 0.000 0.467 190 N N 0.501 119.185 118.700 -0.026 0.000 2.494 190 N HA -0.024 4.716 4.740 0.000 0.000 0.182 190 N C -0.113 175.317 175.510 -0.134 0.000 1.076 190 N CA 1.321 54.280 53.050 -0.151 0.000 0.908 190 N CB -0.564 37.700 38.487 -0.372 0.000 0.967 190 N HN 0.211 nan 8.380 nan 0.000 0.449 191 D N 1.802 122.144 120.400 -0.096 0.000 2.346 191 D HA 0.055 4.695 4.640 0.000 0.000 0.260 191 D C -1.508 174.787 176.300 -0.007 0.000 1.252 191 D CA -1.798 52.196 54.000 -0.010 0.000 0.895 191 D CB 1.347 42.235 40.800 0.146 0.000 1.097 191 D HN 0.118 nan 8.370 nan 0.000 0.489 192 P HA 0.010 nan 4.420 nan 0.000 0.241 192 P C 0.254 177.569 177.300 0.026 0.000 1.191 192 P CA 0.325 63.424 63.100 -0.002 0.000 0.771 192 P CB 0.574 32.273 31.700 -0.001 0.000 0.929 193 N N -1.037 117.708 118.700 0.075 0.000 2.205 193 N HA 0.106 4.846 4.740 0.000 0.000 0.201 193 N C -0.491 175.127 175.510 0.180 0.000 1.128 193 N CA -0.010 53.104 53.050 0.107 0.000 0.867 193 N CB 0.498 39.056 38.487 0.120 0.000 0.996 193 N HN 0.206 nan 8.380 nan 0.000 0.503 194 F N 1.479 121.420 119.950 -0.014 0.000 2.579 194 F HA 0.234 4.761 4.527 0.000 0.000 0.325 194 F C -0.333 175.421 175.800 -0.077 0.000 1.162 194 F CA -0.791 57.188 58.000 -0.035 0.000 0.946 194 F CB 1.100 40.081 39.000 -0.032 0.000 1.211 194 F HN -0.196 nan 8.300 nan 0.000 0.447 195 Q N 3.694 123.056 119.800 -0.731 0.000 2.439 195 Q HA -0.221 4.119 4.340 0.000 0.000 0.361 195 Q C 0.813 176.559 176.000 -0.422 0.000 1.408 195 Q CA 1.105 56.455 55.803 -0.756 0.000 1.052 195 Q CB -1.061 26.849 28.738 -1.380 0.000 1.233 195 Q HN 0.911 nan 8.270 nan 0.000 0.347 196 T N -3.119 111.298 114.554 -0.228 0.000 3.160 196 T HA 0.274 4.624 4.350 0.000 0.000 0.257 196 T C 0.514 175.234 174.700 0.033 0.000 1.147 196 T CA 0.625 62.651 62.100 -0.123 0.000 1.064 196 T CB 0.303 69.126 68.868 -0.074 0.000 0.949 196 T HN 0.274 nan 8.240 nan 0.000 0.526 197 S N -0.241 115.454 115.700 -0.008 0.000 2.548 197 S HA 0.479 4.949 4.470 0.000 0.000 0.286 197 S C -1.181 173.351 174.600 -0.112 0.000 1.098 197 S CA -1.163 57.021 58.200 -0.028 0.000 0.930 197 S CB 0.869 64.043 63.200 -0.044 0.000 1.070 197 S HN 0.505 nan 8.310 nan 0.000 0.480 198 W N 1.919 123.028 121.300 -0.318 0.000 2.343 198 W HA 0.163 4.823 4.660 0.000 0.000 0.337 198 W C 1.105 177.502 176.519 -0.203 0.000 1.320 198 W CA 0.825 57.984 57.345 -0.309 0.000 1.290 198 W CB 0.341 29.539 29.460 -0.436 0.000 1.206 198 W HN 0.435 nan 8.180 nan 0.000 0.565 199 T N 5.609 120.231 114.554 0.113 0.000 2.797 199 T HA 0.713 5.063 4.350 0.000 0.000 0.279 199 T C -0.803 173.920 174.700 0.037 0.000 0.991 199 T CA -0.570 61.541 62.100 0.018 0.000 0.979 199 T CB 0.171 69.001 68.868 -0.064 0.000 0.943 199 T HN 0.269 nan 8.240 nan 0.000 0.444 200 I N 3.866 124.399 120.570 -0.062 0.000 2.656 200 I HA 0.529 4.699 4.170 0.000 0.000 0.292 200 I C -0.334 175.670 176.117 -0.189 0.000 1.144 200 I CA -0.821 60.396 61.300 -0.138 0.000 1.038 200 I CB 2.518 40.395 38.000 -0.205 0.000 1.244 200 I HN 0.741 nan 8.210 nan 0.000 0.420 201 S N 3.168 118.728 115.700 -0.232 0.000 2.588 201 S HA 0.664 5.134 4.470 0.000 0.000 0.275 201 S C -0.938 173.518 174.600 -0.241 0.000 1.130 201 S CA -0.761 57.297 58.200 -0.236 0.000 0.855 201 S CB 2.173 65.225 63.200 -0.246 0.000 1.116 201 S HN 0.735 nan 8.310 nan 0.000 0.472 202 E N 0.557 120.636 120.200 -0.202 0.000 3.909 202 E HA 0.277 4.627 4.350 0.000 0.000 0.236 202 E C -1.500 175.059 176.600 -0.067 0.000 1.222 202 E CA -0.724 55.588 56.400 -0.147 0.000 1.205 202 E CB -0.095 29.466 29.700 -0.232 0.000 1.249 202 E HN 0.461 nan 8.360 nan 0.000 0.411 203 D N 1.660 122.038 120.400 -0.036 0.000 2.378 203 D HA 0.020 4.660 4.640 0.000 0.000 0.238 203 D C 0.059 176.448 176.300 0.149 0.000 1.180 203 D CA -0.041 53.945 54.000 -0.024 0.000 0.895 203 D CB 0.887 41.535 40.800 -0.253 0.000 1.192 203 D HN -0.026 nan 8.370 nan 0.000 0.438 204 K N 0.259 120.707 120.400 0.079 0.000 2.270 204 K HA 0.280 4.600 4.320 0.000 0.000 0.276 204 K C 0.201 176.901 176.600 0.166 0.000 1.023 204 K CA -0.859 55.482 56.287 0.090 0.000 0.955 204 K CB 0.944 33.466 32.500 0.036 0.000 0.975 204 K HN 0.381 nan 8.250 nan 0.000 0.471 205 V N 0.738 120.673 119.914 0.036 0.000 2.843 205 V HA 0.203 4.323 4.120 0.000 0.000 0.305 205 V C -1.037 175.032 176.094 -0.042 0.000 1.065 205 V CA -0.967 61.222 62.300 -0.184 0.000 1.116 205 V CB 0.634 32.026 31.823 -0.718 0.000 0.968 205 V HN 0.825 nan 8.190 nan 0.000 0.487 206 P HA 0.062 nan 4.420 nan 0.000 0.229 206 P C 0.328 177.703 177.300 0.125 0.000 1.160 206 P CA 1.062 64.233 63.100 0.117 0.000 0.777 206 P CB 0.194 32.010 31.700 0.193 0.000 0.814 207 S N -2.705 113.080 115.700 0.141 0.000 2.567 207 S HA 0.606 5.076 4.470 0.000 0.000 0.270 207 S C -0.166 174.529 174.600 0.159 0.000 1.152 207 S CA -0.147 58.156 58.200 0.172 0.000 0.835 207 S CB 1.518 64.852 63.200 0.224 0.000 1.115 207 S HN 0.452 nan 8.310 nan 0.000 0.459 208 G N 0.584 109.480 108.800 0.159 0.000 2.796 208 G HA2 0.163 4.123 3.960 0.000 0.000 0.571 208 G HA3 0.163 4.123 3.960 0.000 0.000 0.571 208 G C -1.127 173.821 174.900 0.080 0.000 1.370 208 G CA 0.084 45.281 45.100 0.162 0.000 0.856 208 G HN 1.252 nan 8.290 nan 0.000 0.538 209 D N 0.340 120.831 120.400 0.151 0.000 2.404 209 D HA 0.616 5.256 4.640 0.000 0.000 0.267 209 D C -1.041 175.350 176.300 0.153 0.000 1.194 209 D CA -1.786 52.283 54.000 0.116 0.000 0.910 209 D CB 1.485 42.357 40.800 0.119 0.000 1.090 209 D HN 0.064 nan 8.370 nan 0.000 0.511 210 P HA -0.145 nan 4.420 nan 0.000 0.218 210 P C 1.140 178.543 177.300 0.172 0.000 1.146 210 P CA 1.290 64.511 63.100 0.202 0.000 0.813 210 P CB 0.132 31.944 31.700 0.186 0.000 0.778 211 T N -5.181 109.437 114.554 0.106 0.000 3.129 211 T HA 0.080 4.430 4.350 0.000 0.000 0.251 211 T C 1.286 176.001 174.700 0.025 0.000 1.117 211 T CA 0.812 62.946 62.100 0.056 0.000 1.034 211 T CB -0.626 68.262 68.868 0.034 0.000 0.968 211 T HN 0.164 nan 8.240 nan 0.000 0.526 212 S N -1.050 114.681 115.700 0.052 0.000 2.787 212 S HA 0.381 4.851 4.470 0.000 0.000 0.255 212 S C -0.209 174.413 174.600 0.037 0.000 1.051 212 S CA -0.728 57.490 58.200 0.030 0.000 1.124 212 S CB 0.359 63.585 63.200 0.043 0.000 1.104 212 S HN 0.553 nan 8.310 nan 0.000 0.623 213 E N 0.192 120.434 120.200 0.070 0.000 2.356 213 E HA 0.424 4.774 4.350 0.000 0.000 0.275 213 E C -1.800 174.801 176.600 0.002 0.000 0.904 213 E CA -0.852 55.591 56.400 0.072 0.000 0.757 213 E CB 1.403 31.217 29.700 0.190 0.000 1.232 213 E HN 0.309 nan 8.360 nan 0.000 0.442 214 Y N 1.751 122.018 120.300 -0.056 0.000 2.377 214 Y HA 0.159 4.709 4.550 0.000 0.000 0.330 214 Y C 0.616 176.291 175.900 -0.375 0.000 1.108 214 Y CA 0.480 58.525 58.100 -0.092 0.000 1.308 214 Y CB 0.508 38.917 38.460 -0.085 0.000 1.216 214 Y HN 0.330 nan 8.280 nan 0.000 0.518 215 H N 2.952 122.055 119.070 0.054 0.000 2.907 215 H HA 0.512 5.068 4.556 0.000 0.000 0.361 215 H C -0.857 174.210 175.328 -0.435 0.000 1.194 215 H CA -0.935 54.941 56.048 -0.287 0.000 1.152 215 H CB 2.217 31.636 29.762 -0.572 0.000 1.867 215 H HN 0.470 nan 8.280 nan 0.000 0.561 216 I N 2.113 122.361 120.570 -0.537 0.000 2.354 216 I HA 0.189 4.359 4.170 0.000 0.000 0.292 216 I C -0.927 174.851 176.117 -0.564 0.000 0.989 216 I CA -0.493 60.605 61.300 -0.337 0.000 1.188 216 I CB 0.735 38.701 38.000 -0.056 0.000 1.342 216 I HN 0.286 nan 8.210 nan 0.000 0.457 217 Y N 4.738 125.036 120.300 -0.004 0.000 2.364 217 Y HA 0.751 5.301 4.550 0.000 0.000 0.340 217 Y C 0.190 176.401 175.900 0.518 0.000 0.975 217 Y CA -0.741 57.380 58.100 0.035 0.000 1.089 217 Y CB 2.002 40.391 38.460 -0.119 0.000 1.192 217 Y HN 0.594 nan 8.280 nan 0.000 0.454 218 A N 4.061 127.358 122.820 0.795 0.000 2.539 218 A HA 0.848 5.168 4.320 0.000 0.000 0.296 218 A C -1.502 176.435 177.584 0.588 0.000 1.073 218 A CA -0.856 51.594 52.037 0.690 0.000 0.700 218 A CB 2.054 21.311 19.000 0.428 0.000 1.296 218 A HN 0.794 nan 8.150 nan 0.000 0.405 219 M N 1.616 121.383 119.600 0.277 0.000 2.263 219 M HA 0.521 5.001 4.480 0.000 0.000 0.295 219 M C -1.176 175.125 176.300 0.001 0.000 1.028 219 M CA -0.204 55.078 55.300 -0.029 0.000 0.921 219 M CB 1.708 34.171 32.600 -0.228 0.000 1.601 219 M HN 0.846 nan 8.290 nan 0.000 0.440 220 E N 4.266 124.482 120.200 0.028 0.000 2.115 220 E HA 0.235 4.585 4.350 0.000 0.000 0.282 220 E C -2.001 174.722 176.600 0.205 0.000 0.987 220 E CA -0.497 56.051 56.400 0.248 0.000 0.797 220 E CB 0.952 30.922 29.700 0.449 0.000 1.086 220 E HN 0.597 nan 8.360 nan 0.000 0.397 221 W N 6.790 128.151 121.300 0.101 0.000 2.294 221 W HA 0.362 5.022 4.660 0.000 0.000 0.314 221 W C -0.962 175.450 176.519 -0.178 0.000 1.044 221 W CA -0.984 56.354 57.345 -0.012 0.000 1.284 221 W CB 0.454 29.964 29.460 0.083 0.000 1.231 221 W HN 0.528 nan 8.180 nan 0.000 0.419 222 T N 3.059 117.490 114.554 -0.206 0.000 2.938 222 T HA 0.516 4.867 4.350 0.000 0.000 0.285 222 T C -2.088 172.167 174.700 -0.743 0.000 1.028 222 T CA -1.977 59.606 62.100 -0.861 0.000 1.005 222 T CB 2.100 70.564 68.868 -0.674 0.000 1.157 222 T HN 0.131 nan 8.240 nan 0.000 0.550 223 P HA -0.014 nan 4.420 nan 0.000 0.223 223 P C 1.222 178.450 177.300 -0.120 0.000 1.144 223 P CA 1.245 64.015 63.100 -0.550 0.000 0.783 223 P CB -0.084 31.378 31.700 -0.396 0.000 0.771 224 T N -6.162 108.336 114.554 -0.094 0.000 2.975 224 T HA 0.628 4.978 4.350 0.000 0.000 0.257 224 T C 0.471 175.226 174.700 0.091 0.000 1.003 224 T CA 0.112 62.230 62.100 0.030 0.000 0.932 224 T CB 0.330 69.220 68.868 0.037 0.000 1.087 224 T HN 0.046 nan 8.240 nan 0.000 0.512 225 A N 0.782 123.635 122.820 0.054 0.000 2.599 225 A HA 0.732 5.052 4.320 0.000 0.000 0.290 225 A C -2.049 175.537 177.584 0.003 0.000 1.101 225 A CA -1.010 51.047 52.037 0.033 0.000 0.674 225 A CB 0.838 19.830 19.000 -0.013 0.000 1.277 225 A HN 0.325 nan 8.150 nan 0.000 0.419 226 L N 1.101 122.276 121.223 -0.079 0.000 2.319 226 L HA 0.513 4.853 4.340 0.000 0.000 0.281 226 L C -0.459 176.189 176.870 -0.370 0.000 1.005 226 L CA -0.419 54.283 54.840 -0.229 0.000 0.828 226 L CB 1.727 43.670 42.059 -0.193 0.000 1.227 226 L HN 0.649 nan 8.230 nan 0.000 0.415 227 K N 3.758 123.915 120.400 -0.405 0.000 2.292 227 K HA 0.637 4.957 4.320 0.000 0.000 0.257 227 K C -1.338 174.974 176.600 -0.481 0.000 0.940 227 K CA -0.487 55.604 56.287 -0.327 0.000 0.811 227 K CB 2.155 34.607 32.500 -0.080 0.000 1.120 227 K HN 0.205 nan 8.250 nan 0.000 0.428 228 F N 1.979 121.806 119.950 -0.205 0.000 2.469 228 F HA 0.411 4.938 4.527 0.000 0.000 0.332 228 F C -0.437 175.341 175.800 -0.038 0.000 1.103 228 F CA -0.797 57.210 58.000 0.011 0.000 0.979 228 F CB 1.078 40.014 39.000 -0.105 0.000 1.137 228 F HN 0.361 nan 8.300 nan 0.000 0.463 229 Y N 1.745 122.464 120.300 0.698 0.000 2.391 229 Y HA 0.386 4.936 4.550 0.000 0.000 0.341 229 Y C -1.114 175.179 175.900 0.655 0.000 0.965 229 Y CA -1.226 57.235 58.100 0.601 0.000 1.067 229 Y CB 1.656 40.377 38.460 0.435 0.000 1.199 229 Y HN 0.511 nan 8.280 nan 0.000 0.450 230 Y N 3.630 124.220 120.300 0.483 0.000 2.328 230 Y HA 0.347 4.898 4.550 0.000 0.000 0.337 230 Y C -0.128 175.709 175.900 -0.105 0.000 0.966 230 Y CA -1.317 56.803 58.100 0.033 0.000 1.136 230 Y CB 0.820 39.245 38.460 -0.057 0.000 1.170 230 Y HN 0.754 nan 8.280 nan 0.000 0.470 231 D N 5.391 125.323 120.400 -0.779 0.000 2.686 231 D HA -0.283 4.357 4.640 0.000 0.000 0.235 231 D C -0.101 175.943 176.300 -0.427 0.000 1.160 231 D CA 1.620 54.970 54.000 -1.082 0.000 0.645 231 D CB -0.947 38.844 40.800 -1.682 0.000 1.039 231 D HN 0.822 nan 8.370 nan 0.000 0.423 232 N N -1.324 117.359 118.700 -0.027 0.000 2.828 232 N HA -0.229 4.511 4.740 0.000 0.000 0.248 232 N C -0.342 175.339 175.510 0.284 0.000 1.044 232 N CA 1.476 54.621 53.050 0.159 0.000 0.851 232 N CB -0.846 37.724 38.487 0.137 0.000 1.136 232 N HN 0.646 nan 8.380 nan 0.000 0.572 233 E N -0.014 120.407 120.200 0.368 0.000 2.238 233 E HA 0.401 4.751 4.350 0.000 0.000 0.267 233 E C -0.286 176.623 176.600 0.515 0.000 0.887 233 E CA -1.036 55.615 56.400 0.419 0.000 0.769 233 E CB 1.929 31.802 29.700 0.288 0.000 1.187 233 E HN 0.062 nan 8.360 nan 0.000 0.416 234 L N 2.974 124.441 121.223 0.407 0.000 2.540 234 L HA 0.009 4.349 4.340 0.000 0.000 0.276 234 L C -0.265 176.717 176.870 0.187 0.000 1.212 234 L CA 1.039 55.917 54.840 0.064 0.000 0.893 234 L CB 0.100 42.161 42.059 0.003 0.000 1.138 234 L HN 0.712 nan 8.230 nan 0.000 0.491 235 F N 3.440 123.375 119.950 -0.026 0.000 2.729 235 F HA 0.402 4.929 4.527 0.000 0.000 0.304 235 F C 0.014 175.754 175.800 -0.100 0.000 1.008 235 F CA -0.224 57.790 58.000 0.023 0.000 1.188 235 F CB 0.399 39.514 39.000 0.191 0.000 0.980 235 F HN 0.489 nan 8.300 nan 0.000 0.627 236 K N 0.561 120.935 120.400 -0.043 0.000 2.578 236 K HA 0.600 4.920 4.320 0.000 0.000 0.269 236 K C -2.145 174.455 176.600 -0.000 0.000 0.941 236 K CA -0.442 55.765 56.287 -0.134 0.000 0.847 236 K CB 2.015 34.372 32.500 -0.238 0.000 1.397 236 K HN -0.186 nan 8.250 nan 0.000 0.422 237 V N 4.621 124.470 119.914 -0.108 0.000 2.638 237 V HA 0.587 4.707 4.120 0.000 0.000 0.306 237 V C -0.541 175.392 176.094 -0.269 0.000 1.052 237 V CA -0.718 61.454 62.300 -0.215 0.000 0.885 237 V CB 1.700 33.267 31.823 -0.426 0.000 0.999 237 V HN 0.665 nan 8.190 nan 0.000 0.424 238 I N 4.421 124.884 120.570 -0.179 0.000 2.389 238 I HA 0.438 4.608 4.170 0.000 0.000 0.288 238 I C -1.059 174.924 176.117 -0.223 0.000 0.999 238 I CA -0.602 60.617 61.300 -0.134 0.000 1.129 238 I CB 1.585 39.634 38.000 0.082 0.000 1.288 238 I HN 0.522 nan 8.210 nan 0.000 0.444 239 Y N 4.447 124.758 120.300 0.018 0.000 2.336 239 Y HA 0.604 5.154 4.550 0.000 0.000 0.335 239 Y C 0.957 176.882 175.900 0.041 0.000 1.046 239 Y CA 0.020 58.126 58.100 0.010 0.000 1.198 239 Y CB 1.370 39.804 38.460 -0.042 0.000 1.182 239 Y HN 0.771 nan 8.280 nan 0.000 0.502 240 G N 1.464 110.396 108.800 0.219 0.000 2.484 240 G HA2 0.306 4.266 3.960 0.000 0.000 0.685 240 G HA3 0.306 4.266 3.960 0.000 0.000 0.685 240 G C -1.215 173.867 174.900 0.303 0.000 1.294 240 G CA -0.564 44.688 45.100 0.252 0.000 0.879 240 G HN 1.058 nan 8.290 nan 0.000 0.646 241 S N 1.129 116.997 115.700 0.279 0.000 2.563 241 S HA 0.782 5.252 4.470 0.000 0.000 0.279 241 S C -3.191 171.296 174.600 -0.188 0.000 1.155 241 S CA -0.551 57.679 58.200 0.049 0.000 0.928 241 S CB 2.372 65.751 63.200 0.297 0.000 1.107 241 S HN 0.623 nan 8.310 nan 0.000 0.462 242 P HA 0.282 nan 4.420 nan 0.000 0.269 242 P C -0.592 176.480 177.300 -0.379 0.000 1.209 242 P CA 0.152 62.726 63.100 -0.878 0.000 0.776 242 P CB 0.352 31.256 31.700 -1.325 0.000 0.876 243 D N 1.244 121.302 120.400 -0.571 0.000 2.892 243 D HA 0.181 4.821 4.640 0.000 0.000 0.291 243 D C -1.079 175.118 176.300 -0.172 0.000 1.341 243 D CA -0.380 53.496 54.000 -0.206 0.000 0.844 243 D CB -0.502 40.304 40.800 0.010 0.000 1.093 243 D HN 0.273 nan 8.370 nan 0.000 0.480 244 Y N -2.395 117.897 120.300 -0.013 0.000 2.638 244 Y HA 0.500 5.050 4.550 0.000 0.000 0.335 244 Y C -0.086 175.805 175.900 -0.016 0.000 1.155 244 Y CA -1.514 56.551 58.100 -0.059 0.000 1.046 244 Y CB 0.401 38.825 38.460 -0.060 0.000 1.303 244 Y HN -0.278 nan 8.280 nan 0.000 0.460 245 E N 1.830 122.100 120.200 0.118 0.000 2.415 245 E HA 0.304 4.654 4.350 0.000 0.000 0.262 245 E C -1.006 175.678 176.600 0.139 0.000 1.038 245 E CA 0.140 56.571 56.400 0.052 0.000 0.921 245 E CB 0.644 30.304 29.700 -0.067 0.000 0.950 245 E HN 0.552 nan 8.360 nan 0.000 0.438 246 M N 0.968 120.639 119.600 0.120 0.000 2.530 246 M HA 0.396 4.876 4.480 0.000 0.000 0.307 246 M C 0.081 176.339 176.300 -0.071 0.000 1.161 246 M CA -0.655 54.658 55.300 0.022 0.000 0.903 246 M CB 2.333 34.923 32.600 -0.017 0.000 1.711 246 M HN 0.532 nan 8.290 nan 0.000 0.451 247 G N 0.643 109.328 108.800 -0.191 0.000 2.462 247 G HA2 0.706 4.666 3.960 0.000 0.000 0.319 247 G HA3 0.706 4.666 3.960 0.000 0.000 0.319 247 G C -1.045 173.932 174.900 0.129 0.000 1.171 247 G CA -0.307 44.735 45.100 -0.097 0.000 0.920 247 G HN 0.575 nan 8.290 nan 0.000 0.499 248 T N 0.364 115.130 114.554 0.353 0.000 2.829 248 T HA 0.568 4.918 4.350 0.000 0.000 0.280 248 T C -0.313 174.623 174.700 0.392 0.000 0.999 248 T CA -0.019 62.313 62.100 0.387 0.000 0.983 248 T CB 1.172 70.375 68.868 0.557 0.000 0.968 248 T HN 0.310 nan 8.240 nan 0.000 0.446 249 I N 3.031 123.673 120.570 0.120 0.000 2.498 249 I HA 0.475 4.645 4.170 0.000 0.000 0.290 249 I C -0.960 175.269 176.117 0.187 0.000 1.032 249 I CA -0.827 60.441 61.300 -0.054 0.000 1.073 249 I CB 1.915 39.461 38.000 -0.756 0.000 1.251 249 I HN 0.306 nan 8.210 nan 0.000 0.426 250 L N 7.192 128.529 121.223 0.189 0.000 2.343 250 L HA 0.540 4.880 4.340 0.000 0.000 0.278 250 L C -0.759 176.211 176.870 0.167 0.000 0.996 250 L CA -0.414 54.584 54.840 0.264 0.000 0.831 250 L CB 1.184 43.234 42.059 -0.015 0.000 1.232 250 L HN 0.724 nan 8.230 nan 0.000 0.413 251 N N 4.373 123.245 118.700 0.287 0.000 3.039 251 N HA 0.603 5.343 4.740 0.000 0.000 0.257 251 N C -1.438 173.972 175.510 -0.167 0.000 1.497 251 N CA -0.697 52.338 53.050 -0.024 0.000 0.861 251 N CB 2.242 40.483 38.487 -0.410 0.000 1.479 251 N HN 0.475 nan 8.380 nan 0.000 0.547 252 I N -1.039 119.280 120.570 -0.418 0.000 2.802 252 I HA 0.594 4.764 4.170 0.000 0.000 0.298 252 I C -1.760 174.009 176.117 -0.579 0.000 1.176 252 I CA -0.714 60.328 61.300 -0.431 0.000 1.025 252 I CB 1.789 39.679 38.000 -0.183 0.000 1.243 252 I HN 0.579 nan 8.210 nan 0.000 0.424 253 Y N 3.592 123.617 120.300 -0.458 0.000 2.545 253 Y HA 0.678 5.228 4.550 0.000 0.000 0.348 253 Y C 0.011 175.744 175.900 -0.278 0.000 1.002 253 Y CA -0.529 57.322 58.100 -0.415 0.000 1.039 253 Y CB 2.467 40.500 38.460 -0.712 0.000 1.271 253 Y HN 0.463 nan 8.280 nan 0.000 0.467 254 T N 0.162 114.762 114.554 0.077 0.000 2.816 254 T HA 0.331 4.681 4.350 0.000 0.000 0.299 254 T C -1.314 173.461 174.700 0.125 0.000 1.230 254 T CA -0.511 61.626 62.100 0.062 0.000 1.007 254 T CB 0.803 69.758 68.868 0.146 0.000 1.289 254 T HN 0.746 nan 8.240 nan 0.000 0.508 255 D N -0.404 120.058 120.400 0.103 0.000 2.837 255 D HA -0.144 4.496 4.640 0.000 0.000 0.230 255 D C 0.136 176.475 176.300 0.065 0.000 1.152 255 D CA 1.195 55.262 54.000 0.112 0.000 0.736 255 D CB -1.362 39.565 40.800 0.211 0.000 1.084 255 D HN 0.754 nan 8.370 nan 0.000 0.429 256 A N -0.238 122.575 122.820 -0.010 0.000 3.200 256 A HA 0.776 5.096 4.320 0.000 0.000 0.208 256 A C 1.790 179.287 177.584 -0.146 0.000 1.360 256 A CA 0.223 52.228 52.037 -0.054 0.000 0.892 256 A CB 0.045 18.986 19.000 -0.098 0.000 1.600 256 A HN 0.103 nan 8.150 nan 0.000 0.501 257 G N -0.385 108.291 108.800 -0.207 0.000 2.559 257 G HA2 -0.011 3.949 3.960 0.000 0.000 0.216 257 G HA3 -0.011 3.949 3.960 0.000 0.000 0.216 257 G C 1.124 175.826 174.900 -0.330 0.000 1.126 257 G CA 1.478 46.440 45.100 -0.229 0.000 0.778 257 G HN 1.116 nan 8.290 nan 0.000 0.543 258 S N -0.533 114.845 115.700 -0.538 0.000 2.634 258 S HA 0.498 4.968 4.470 0.000 0.000 0.221 258 S C 0.932 175.180 174.600 -0.586 0.000 0.952 258 S CA 0.322 57.931 58.200 -0.985 0.000 0.930 258 S CB -0.011 62.221 63.200 -1.613 0.000 0.780 258 S HN 1.450 nan 8.310 nan 0.000 0.498 259 G N 0.368 108.978 108.800 -0.317 0.000 2.617 259 G HA2 0.370 4.330 3.960 0.000 0.000 0.686 259 G HA3 0.370 4.330 3.960 0.000 0.000 0.686 259 G C -0.297 174.521 174.900 -0.138 0.000 1.214 259 G CA -0.753 44.231 45.100 -0.193 0.000 0.796 259 G HN 1.049 nan 8.290 nan 0.000 0.654 260 A N 2.326 125.085 122.820 -0.103 0.000 2.445 260 A HA 0.584 4.904 4.320 0.000 0.000 0.242 260 A C 1.125 178.641 177.584 -0.112 0.000 1.075 260 A CA 0.450 52.427 52.037 -0.100 0.000 0.777 260 A CB -0.129 18.778 19.000 -0.155 0.000 1.013 260 A HN 2.027 nan 8.150 nan 0.000 0.493 261 H N 1.843 120.921 119.070 0.013 0.000 2.972 261 H HA 0.054 4.611 4.556 0.000 0.000 0.343 261 H C 0.211 175.511 175.328 -0.046 0.000 1.054 261 H CA 0.383 56.411 56.048 -0.033 0.000 1.412 261 H CB 0.334 30.120 29.762 0.039 0.000 1.385 261 H HN 0.804 nan 8.280 nan 0.000 0.600 262 N N 2.273 120.956 118.700 -0.029 0.000 2.374 262 N HA -0.046 4.694 4.740 0.000 0.000 0.284 262 N C -0.104 175.406 175.510 0.001 0.000 1.280 262 N CA -0.481 52.547 53.050 -0.036 0.000 0.963 262 N CB 0.298 38.749 38.487 -0.060 0.000 1.141 262 N HN 0.627 nan 8.380 nan 0.000 0.565 263 D N -0.877 119.533 120.400 0.017 0.000 2.358 263 D HA 0.140 4.780 4.640 0.000 0.000 0.224 263 D C -0.395 175.887 176.300 -0.030 0.000 1.123 263 D CA 0.004 54.081 54.000 0.129 0.000 0.833 263 D CB 0.167 41.086 40.800 0.198 0.000 0.946 263 D HN 0.159 nan 8.370 nan 0.000 0.505 264 V N 1.187 120.917 119.914 -0.306 0.000 2.383 264 V HA 0.301 4.421 4.120 0.000 0.000 0.275 264 V C -0.511 175.275 176.094 -0.512 0.000 1.036 264 V CA -0.480 61.663 62.300 -0.261 0.000 0.889 264 V CB 0.886 32.588 31.823 -0.203 0.000 0.985 264 V HN 0.038 nan 8.190 nan 0.000 0.459 265 W N 4.106 125.389 121.300 -0.028 0.000 3.033 265 W HA 0.656 5.316 4.660 0.000 0.000 0.336 265 W C -2.248 174.236 176.519 -0.058 0.000 1.173 265 W CA -1.665 55.658 57.345 -0.037 0.000 1.185 265 W CB 1.019 30.461 29.460 -0.030 0.000 1.425 265 W HN 0.352 nan 8.180 nan 0.000 0.536 266 P HA 0.208 nan 4.420 nan 0.000 0.276 266 P C -0.918 176.441 177.300 0.099 0.000 1.252 266 P CA -0.614 62.670 63.100 0.307 0.000 0.802 266 P CB 0.591 32.400 31.700 0.183 0.000 1.035 267 K N 2.237 122.699 120.400 0.104 0.000 2.349 267 K HA 0.221 4.541 4.320 0.000 0.000 0.288 267 K C 0.363 176.974 176.600 0.019 0.000 1.058 267 K CA 0.082 56.306 56.287 -0.106 0.000 0.953 267 K CB 0.114 32.609 32.500 -0.008 0.000 0.997 267 K HN 0.656 nan 8.250 nan 0.000 0.477 268 E N 2.622 122.781 120.200 -0.068 0.000 2.392 268 E HA 0.565 4.915 4.350 0.000 0.000 0.279 268 E C -0.902 175.777 176.600 0.131 0.000 0.964 268 E CA -1.130 55.328 56.400 0.097 0.000 0.777 268 E CB 1.674 31.430 29.700 0.093 0.000 1.249 268 E HN 0.494 nan 8.360 nan 0.000 0.449 269 W N 0.898 122.137 121.300 -0.102 0.000 3.047 269 W HA 0.832 5.492 4.660 0.000 0.000 0.341 269 W C -1.998 174.443 176.519 -0.130 0.000 1.225 269 W CA -1.578 55.694 57.345 -0.122 0.000 1.150 269 W CB 0.826 30.233 29.460 -0.089 0.000 1.470 269 W HN 0.722 nan 8.180 nan 0.000 0.578 270 A N 2.119 124.793 122.820 -0.243 0.000 2.343 270 A HA 0.787 5.107 4.320 0.000 0.000 0.308 270 A C -1.629 175.685 177.584 -0.451 0.000 1.092 270 A CA -0.766 51.062 52.037 -0.349 0.000 0.751 270 A CB 0.918 19.835 19.000 -0.139 0.000 1.203 270 A HN 0.513 nan 8.150 nan 0.000 0.452 271 I N 2.319 122.548 120.570 -0.567 0.000 2.382 271 I HA 0.246 4.416 4.170 0.000 0.000 0.286 271 I C 0.672 176.700 176.117 -0.149 0.000 1.002 271 I CA -0.236 60.762 61.300 -0.503 0.000 1.135 271 I CB 1.887 39.352 38.000 -0.891 0.000 1.288 271 I HN 0.820 nan 8.210 nan 0.000 0.448 272 D N 5.396 125.800 120.400 0.007 0.000 2.123 272 D HA -0.098 4.542 4.640 0.000 0.000 0.200 272 D C -0.337 176.112 176.300 0.249 0.000 0.976 272 D CA 1.751 55.778 54.000 0.045 0.000 0.831 272 D CB 0.356 41.058 40.800 -0.162 0.000 0.974 272 D HN 0.446 nan 8.370 nan 0.000 0.469 273 Y N -2.294 118.122 120.300 0.194 0.000 2.677 273 Y HA 0.466 5.017 4.550 0.000 0.000 0.334 273 Y C -1.351 174.619 175.900 0.117 0.000 1.196 273 Y CA -1.559 56.623 58.100 0.138 0.000 1.059 273 Y CB 0.649 39.104 38.460 -0.010 0.000 1.315 273 Y HN -0.154 nan 8.280 nan 0.000 0.455 274 M N 3.023 122.788 119.600 0.275 0.000 2.326 274 M HA 0.701 5.181 4.480 0.000 0.000 0.306 274 M C -1.851 174.559 176.300 0.183 0.000 1.054 274 M CA -0.516 54.943 55.300 0.264 0.000 0.922 274 M CB 1.949 34.772 32.600 0.371 0.000 1.632 274 M HN 0.957 nan 8.290 nan 0.000 0.436 275 R N 2.863 123.461 120.500 0.163 0.000 2.686 275 R HA 0.806 5.146 4.340 0.000 0.000 0.283 275 R C -1.711 174.467 176.300 -0.204 0.000 0.978 275 R CA -0.943 54.997 56.100 -0.268 0.000 0.897 275 R CB 2.801 32.629 30.300 -0.786 0.000 1.192 275 R HN 0.535 nan 8.270 nan 0.000 0.457 276 V N 1.984 121.681 119.914 -0.363 0.000 2.577 276 V HA 0.503 4.623 4.120 0.000 0.000 0.303 276 V C -0.655 175.276 176.094 -0.271 0.000 1.042 276 V CA -0.916 61.239 62.300 -0.240 0.000 0.872 276 V CB 1.787 33.486 31.823 -0.207 0.000 0.998 276 V HN 0.606 nan 8.190 nan 0.000 0.423 277 W N 2.605 123.938 121.300 0.055 0.000 2.719 277 W HA 0.636 5.296 4.660 0.000 0.000 0.352 277 W C -0.310 176.349 176.519 0.234 0.000 1.085 277 W CA -0.976 56.445 57.345 0.126 0.000 1.187 277 W CB 2.386 31.890 29.460 0.074 0.000 1.417 277 W HN 0.318 nan 8.180 nan 0.000 0.557 278 K N 2.377 123.064 120.400 0.479 0.000 2.324 278 K HA 0.373 4.693 4.320 0.000 0.000 0.253 278 K C -2.463 174.183 176.600 0.077 0.000 0.932 278 K CA -1.919 54.534 56.287 0.276 0.000 0.799 278 K CB 2.123 34.700 32.500 0.127 0.000 1.154 278 K HN 0.022 nan 8.250 nan 0.000 0.425 279 P HA 0.018 nan 4.420 nan 0.000 0.271 279 P C 1.079 178.117 177.300 -0.437 0.000 1.216 279 P CA -0.204 62.394 63.100 -0.838 0.000 0.771 279 P CB 0.809 31.871 31.700 -1.063 0.000 0.864 280 V N 2.734 122.431 119.914 -0.362 0.000 2.282 280 V HA -0.285 3.835 4.120 0.000 0.000 0.249 280 V C 2.476 178.464 176.094 -0.176 0.000 1.057 280 V CA 3.035 65.218 62.300 -0.194 0.000 1.032 280 V CB -1.711 30.023 31.823 -0.148 0.000 0.645 280 V HN 0.674 nan 8.190 nan 0.000 0.447 281 D N -1.403 118.871 120.400 -0.210 0.000 2.339 281 D HA 0.418 5.058 4.640 0.000 0.000 0.217 281 D C 1.082 177.285 176.300 -0.161 0.000 1.050 281 D CA 1.027 54.935 54.000 -0.153 0.000 0.856 281 D CB -0.047 40.676 40.800 -0.129 0.000 0.922 281 D HN 0.980 nan 8.370 nan 0.000 0.518 282 G N -0.653 108.002 108.800 -0.242 0.000 2.795 282 G HA2 -0.079 3.881 3.960 0.000 0.000 0.664 282 G HA3 -0.079 3.881 3.960 0.000 0.000 0.664 282 G C -0.450 174.262 174.900 -0.314 0.000 1.381 282 G CA -0.540 44.411 45.100 -0.248 0.000 0.853 282 G HN 0.504 nan 8.290 nan 0.000 0.545 283 Y N 1.543 121.800 120.300 -0.071 0.000 2.335 283 Y HA 0.528 5.078 4.550 0.000 0.000 0.331 283 Y C 1.333 177.191 175.900 -0.069 0.000 1.094 283 Y CA -0.022 58.028 58.100 -0.084 0.000 1.253 283 Y CB 1.192 39.564 38.460 -0.146 0.000 1.203 283 Y HN 0.448 nan 8.280 nan 0.000 0.508 291 N N -0.303 118.193 118.700 -0.339 0.000 2.235 291 N HA 0.694 5.434 4.740 0.000 0.000 0.293 291 N C -2.020 173.273 175.510 -0.363 0.000 1.083 291 N CA -0.110 52.827 53.050 -0.188 0.000 0.801 291 N CB 1.868 40.302 38.487 -0.088 0.000 1.559 291 N HN 0.706 nan 8.380 nan 0.000 0.472 292 Y N 0.106 120.509 120.300 0.172 0.000 2.492 292 Y HA 0.476 5.026 4.550 0.000 0.000 0.346 292 Y C 0.042 176.126 175.900 0.307 0.000 0.997 292 Y CA -0.890 57.340 58.100 0.217 0.000 1.025 292 Y CB 1.841 40.432 38.460 0.220 0.000 1.263 292 Y HN 0.191 nan 8.280 nan 0.000 0.454 293 L N 3.760 125.259 121.223 0.460 0.000 2.421 293 L HA 0.550 4.890 4.340 0.000 0.000 0.263 293 L C -0.626 176.572 176.870 0.546 0.000 1.122 293 L CA -0.608 54.554 54.840 0.536 0.000 0.804 293 L CB 0.978 43.311 42.059 0.457 0.000 1.150 293 L HN 0.504 nan 8.230 nan 0.000 0.457 294 I N 2.201 123.086 120.570 0.526 0.000 2.439 294 I HA 0.401 4.571 4.170 0.000 0.000 0.283 294 I C -0.390 175.901 176.117 0.290 0.000 1.023 294 I CA -0.425 61.038 61.300 0.271 0.000 1.100 294 I CB 1.789 39.699 38.000 -0.151 0.000 1.238 294 I HN 0.565 nan 8.210 nan 0.000 0.445 295 R N 5.330 125.932 120.500 0.170 0.000 2.514 295 R HA 0.348 4.688 4.340 0.000 0.000 0.301 295 R C -0.439 175.881 176.300 0.034 0.000 0.962 295 R CA -0.614 55.370 56.100 -0.192 0.000 0.882 295 R CB 1.425 31.387 30.300 -0.563 0.000 1.143 295 R HN 0.616 nan 8.270 nan 0.000 0.452 296 N N 3.072 121.664 118.700 -0.180 0.000 2.488 296 N HA 0.005 4.745 4.740 0.000 0.000 0.274 296 N C 0.632 175.859 175.510 -0.471 0.000 1.111 296 N CA 0.085 52.755 53.050 -0.634 0.000 0.974 296 N CB 1.143 39.193 38.487 -0.729 0.000 1.089 296 N HN 0.643 nan 8.380 nan 0.000 0.465 297 R N 2.484 122.636 120.500 -0.579 0.000 2.081 297 R HA -0.215 4.125 4.340 0.000 0.000 0.235 297 R C 1.756 177.867 176.300 -0.315 0.000 1.131 297 R CA 1.798 57.550 56.100 -0.579 0.000 0.960 297 R CB 0.006 29.640 30.300 -1.110 0.000 0.856 297 R HN 0.642 nan 8.270 nan 0.000 0.436 298 Q N -0.194 119.495 119.800 -0.185 0.000 2.049 298 Q HA -0.099 4.241 4.340 0.000 0.000 0.198 298 Q C 1.818 177.838 176.000 0.033 0.000 0.971 298 Q CA 2.539 58.382 55.803 0.067 0.000 0.833 298 Q CB -0.080 28.703 28.738 0.075 0.000 0.896 298 Q HN 0.465 nan 8.270 nan 0.000 0.434 299 T N -4.464 110.048 114.554 -0.070 0.000 3.051 299 T HA 0.282 4.632 4.350 0.000 0.000 0.255 299 T C 1.405 176.087 174.700 -0.029 0.000 1.085 299 T CA 0.511 62.601 62.100 -0.016 0.000 1.109 299 T CB 0.012 68.837 68.868 -0.073 0.000 0.921 299 T HN 0.561 nan 8.240 nan 0.000 0.488 300 G N 1.857 110.592 108.800 -0.109 0.000 2.155 300 G HA2 -0.228 3.732 3.960 0.000 0.000 0.257 300 G HA3 -0.228 3.732 3.960 0.000 0.000 0.257 300 G C 0.009 174.828 174.900 -0.135 0.000 0.983 300 G CA 0.264 45.296 45.100 -0.113 0.000 0.676 300 G HN 0.611 nan 8.290 nan 0.000 0.528 301 K N -0.579 119.759 120.400 -0.104 0.000 2.090 301 K HA 0.741 5.061 4.320 0.000 0.000 0.249 301 K C -0.163 176.429 176.600 -0.014 0.000 0.995 301 K CA -0.787 55.551 56.287 0.085 0.000 0.914 301 K CB 0.733 33.413 32.500 0.299 0.000 1.057 301 K HN 0.072 nan 8.250 nan 0.000 0.462 302 F N 0.703 120.863 119.950 0.351 0.000 2.450 302 F HA 0.373 4.900 4.527 0.000 0.000 0.332 302 F C 0.591 176.685 175.800 0.490 0.000 1.093 302 F CA -0.930 57.298 58.000 0.379 0.000 1.003 302 F CB 0.975 40.164 39.000 0.315 0.000 1.151 302 F HN 0.066 nan 8.300 nan 0.000 0.474 303 L N 4.030 125.600 121.223 0.579 0.000 2.416 303 L HA 0.236 4.576 4.340 0.000 0.000 0.272 303 L C -0.762 176.586 176.870 0.796 0.000 1.161 303 L CA -0.276 54.853 54.840 0.481 0.000 0.845 303 L CB 0.140 42.193 42.059 -0.011 0.000 1.119 303 L HN 0.672 nan 8.230 nan 0.000 0.464 304 Y N 1.356 121.941 120.300 0.475 0.000 2.689 304 Y HA 0.682 5.232 4.550 0.000 0.000 0.333 304 Y C -1.213 174.798 175.900 0.184 0.000 1.208 304 Y CA -1.466 56.835 58.100 0.335 0.000 1.055 304 Y CB 1.058 39.623 38.460 0.174 0.000 1.304 304 Y HN 0.262 nan 8.280 nan 0.000 0.455 305 I N 2.346 122.943 120.570 0.045 0.000 2.362 305 I HA 0.309 4.479 4.170 0.000 0.000 0.289 305 I C -0.414 175.693 176.117 -0.016 0.000 0.994 305 I CA -0.647 60.550 61.300 -0.171 0.000 1.158 305 I CB 1.723 39.505 38.000 -0.363 0.000 1.315 305 I HN 0.712 nan 8.210 nan 0.000 0.451 306 E N 4.891 125.057 120.200 -0.058 0.000 2.266 306 E HA 0.365 4.715 4.350 0.000 0.000 0.277 306 E C 0.078 176.693 176.600 0.024 0.000 1.018 306 E CA -0.417 56.029 56.400 0.078 0.000 0.840 306 E CB 1.040 30.788 29.700 0.080 0.000 1.082 306 E HN 0.663 nan 8.360 nan 0.000 0.395 307 E N 3.516 123.738 120.200 0.038 0.000 2.413 307 E HA -0.038 4.312 4.350 0.000 0.000 0.263 307 E C 0.227 176.850 176.600 0.038 0.000 1.015 307 E CA 0.172 56.588 56.400 0.027 0.000 0.916 307 E CB -0.096 nan 29.700 nan 0.000 0.947 307 E HN 0.744 nan 8.360 nan 0.000 0.440 308 N N 0.629 119.357 118.700 0.047 0.000 2.725 308 N HA -0.169 4.571 4.740 0.000 0.000 0.249 308 N C -0.711 174.830 175.510 0.051 0.000 1.103 308 N CA 1.177 54.255 53.050 0.046 0.000 0.707 308 N CB -0.833 37.671 38.487 0.028 0.000 1.043 308 N HN 0.685 nan 8.380 nan 0.000 0.553 309 N N 0.873 119.622 118.700 0.082 0.000 2.448 309 N HA 0.191 4.931 4.740 0.000 0.000 0.279 309 N C -0.089 175.529 175.510 0.180 0.000 1.025 309 N CA -0.387 52.711 53.050 0.080 0.000 0.898 309 N CB 1.054 39.565 38.487 0.040 0.000 1.303 309 N HN -0.131 nan 8.380 nan 0.000 0.495 310 D N 1.155 121.607 120.400 0.086 0.000 2.363 310 D HA 0.014 4.654 4.640 0.000 0.000 0.220 310 D C 0.178 176.509 176.300 0.053 0.000 0.994 310 D CA 0.925 54.931 54.000 0.010 0.000 0.890 310 D CB 0.591 41.361 40.800 -0.049 0.000 0.906 310 D HN 0.396 nan 8.370 nan 0.000 0.530 311 K N 0.176 120.655 120.400 0.131 0.000 2.177 311 K HA 0.419 4.739 4.320 0.000 0.000 0.238 311 K C -0.098 176.632 176.600 0.216 0.000 1.015 311 K CA -0.807 55.556 56.287 0.126 0.000 0.922 311 K CB 1.823 34.308 32.500 -0.025 0.000 1.127 311 K HN -0.276 nan 8.250 nan 0.000 0.469 312 V N 1.539 121.547 119.914 0.156 0.000 2.370 312 V HA 0.171 4.291 4.120 0.000 0.000 0.279 312 V C 0.177 176.235 176.094 -0.061 0.000 1.029 312 V CA -0.524 61.809 62.300 0.056 0.000 0.870 312 V CB 1.389 33.272 31.823 0.100 0.000 0.984 312 V HN 0.662 nan 8.190 nan 0.000 0.451 313 S N 3.854 119.386 115.700 -0.279 0.000 2.652 313 S HA 0.714 5.184 4.470 0.000 0.000 0.270 313 S C -0.712 173.744 174.600 -0.240 0.000 1.243 313 S CA -0.359 57.570 58.200 -0.452 0.000 0.999 313 S CB 0.949 63.557 63.200 -0.987 0.000 0.973 313 S HN 0.733 nan 8.310 nan 0.000 0.544 314 Y N -1.824 118.475 120.300 -0.002 0.000 2.576 314 Y HA 0.923 5.473 4.550 0.000 0.000 0.346 314 Y C -0.030 176.110 175.900 0.401 0.000 1.018 314 Y CA -0.949 57.301 58.100 0.249 0.000 1.050 314 Y CB 1.070 39.684 38.460 0.258 0.000 1.280 314 Y HN 0.881 nan 8.280 nan 0.000 0.474 315 G N 0.585 109.835 108.800 0.750 0.000 2.340 315 G HA2 0.280 4.240 3.960 0.000 0.000 0.299 315 G HA3 0.280 4.240 3.960 0.000 0.000 0.299 315 G C -2.017 173.161 174.900 0.463 0.000 1.291 315 G CA -1.096 44.336 45.100 0.553 0.000 0.841 315 G HN 0.601 nan 8.290 nan 0.000 0.500 316 D N -0.086 120.499 120.400 0.309 0.000 2.362 316 D HA 0.352 4.992 4.640 0.000 0.000 0.242 316 D C 0.917 177.294 176.300 0.129 0.000 1.132 316 D CA -0.007 54.148 54.000 0.259 0.000 0.907 316 D CB 1.381 42.279 40.800 0.165 0.000 1.195 316 D HN 0.222 nan 8.370 nan 0.000 0.429 317 I N 1.353 121.960 120.570 0.061 0.000 2.598 317 I HA 0.130 4.300 4.170 0.000 0.000 0.284 317 I C 1.105 177.165 176.117 -0.095 0.000 1.140 317 I CA -0.119 61.107 61.300 -0.122 0.000 1.420 317 I CB -0.151 37.675 38.000 -0.290 0.000 1.387 317 I HN 0.525 nan 8.210 nan 0.000 0.553 318 T N 2.763 117.236 114.554 -0.135 0.000 2.907 318 T HA 0.616 4.966 4.350 0.000 0.000 0.290 318 T C 0.954 175.589 174.700 -0.110 0.000 1.066 318 T CA -0.844 61.193 62.100 -0.104 0.000 1.012 318 T CB 1.388 70.195 68.868 -0.103 0.000 1.184 318 T HN 0.322 nan 8.240 nan 0.000 0.522 319 L N 0.451 121.626 121.223 -0.080 0.000 2.131 319 L HA 0.006 4.346 4.340 0.000 0.000 0.210 319 L C 2.939 179.760 176.870 -0.081 0.000 1.092 319 L CA 1.265 56.061 54.840 -0.073 0.000 0.759 319 L CB -0.445 41.583 42.059 -0.052 0.000 0.903 319 L HN 0.792 nan 8.230 nan 0.000 0.435 320 K N 1.131 121.480 120.400 -0.085 0.000 2.057 320 K HA -0.199 4.121 4.320 0.000 0.000 0.207 320 K C 1.617 178.148 176.600 -0.115 0.000 1.049 320 K CA 1.936 58.173 56.287 -0.083 0.000 0.931 320 K CB -0.038 32.420 32.500 -0.070 0.000 0.714 320 K HN 0.424 nan 8.250 nan 0.000 0.440 321 N N -0.018 118.569 118.700 -0.188 0.000 2.280 321 N HA -0.083 4.657 4.740 0.000 0.000 0.192 321 N C 1.226 176.618 175.510 -0.196 0.000 1.109 321 N CA 0.286 53.178 53.050 -0.265 0.000 0.855 321 N CB 0.261 38.342 38.487 -0.677 0.000 0.974 321 N HN 0.264 nan 8.380 nan 0.000 0.482 322 E N 0.867 120.975 120.200 -0.154 0.000 2.070 322 E HA -0.285 4.065 4.350 0.000 0.000 0.197 322 E C 1.994 178.528 176.600 -0.110 0.000 1.004 322 E CA 2.316 58.639 56.400 -0.129 0.000 0.805 322 E CB -0.034 29.599 29.700 -0.112 0.000 0.744 322 E HN 0.589 nan 8.360 nan 0.000 0.451 323 K N 1.152 121.489 120.400 -0.105 0.000 2.057 323 K HA -0.131 4.189 4.320 0.000 0.000 0.207 323 K C 1.577 178.089 176.600 -0.148 0.000 1.049 323 K CA 1.692 57.912 56.287 -0.111 0.000 0.931 323 K CB -0.918 31.525 32.500 -0.096 0.000 0.714 323 K HN 0.195 nan 8.250 nan 0.000 0.440 324 N N -0.076 118.547 118.700 -0.129 0.000 2.521 324 N HA 0.060 4.800 4.740 0.000 0.000 0.188 324 N C 1.386 176.801 175.510 -0.158 0.000 1.146 324 N CA 0.900 53.862 53.050 -0.146 0.000 0.893 324 N CB 0.427 38.904 38.487 -0.017 0.000 0.975 324 N HN 0.503 nan 8.380 nan 0.000 0.451 325 A N 0.451 123.218 122.820 -0.090 0.000 2.387 325 A HA 0.134 4.454 4.320 0.000 0.000 0.234 325 A C 0.500 178.084 177.584 -0.001 0.000 1.253 325 A CA 0.014 52.102 52.037 0.085 0.000 0.894 325 A CB 0.250 19.332 19.000 0.138 0.000 0.963 325 A HN 0.003 nan 8.150 nan 0.000 0.508 326 K N -0.325 119.909 120.400 -0.277 0.000 2.159 326 K HA 0.481 4.801 4.320 0.000 0.000 0.266 326 K C -1.630 174.735 176.600 -0.392 0.000 0.975 326 K CA -0.282 55.911 56.287 -0.156 0.000 0.865 326 K CB 1.252 33.695 32.500 -0.096 0.000 1.087 326 K HN 0.398 nan 8.250 nan 0.000 0.446 327 W N 0.462 121.821 121.300 0.098 0.000 2.950 327 W HA 0.352 5.012 4.660 0.000 0.000 0.340 327 W C -0.180 176.437 176.519 0.165 0.000 1.139 327 W CA -0.588 56.812 57.345 0.092 0.000 1.188 327 W CB 1.817 31.314 29.460 0.062 0.000 1.426 327 W HN 0.551 nan 8.180 nan 0.000 0.531 328 S N 0.602 116.509 115.700 0.344 0.000 2.600 328 S HA 0.712 5.182 4.470 0.000 0.000 0.300 328 S C -0.963 173.768 174.600 0.217 0.000 1.087 328 S CA -1.265 57.111 58.200 0.293 0.000 0.965 328 S CB 2.047 65.342 63.200 0.159 0.000 1.089 328 S HN 0.402 nan 8.310 nan 0.000 0.496 329 K N 0.962 121.449 120.400 0.146 0.000 2.159 329 K HA 0.523 4.843 4.320 0.000 0.000 0.266 329 K C -0.579 175.857 176.600 -0.274 0.000 0.975 329 K CA -0.520 55.698 56.287 -0.115 0.000 0.865 329 K CB 1.469 33.838 32.500 -0.217 0.000 1.087 329 K HN 0.681 nan 8.250 nan 0.000 0.446 330 E N 1.373 121.357 120.200 -0.360 0.000 2.336 330 E HA 0.372 4.722 4.350 0.000 0.000 0.267 330 E C -1.396 174.913 176.600 -0.484 0.000 0.906 330 E CA -0.884 55.325 56.400 -0.318 0.000 0.781 330 E CB 1.665 31.357 29.700 -0.012 0.000 1.261 330 E HN 0.325 nan 8.360 nan 0.000 0.436 331 Y N -0.643 119.692 120.300 0.059 0.000 2.425 331 Y HA 0.703 5.253 4.550 0.000 0.000 0.344 331 Y C 0.396 176.317 175.900 0.034 0.000 0.969 331 Y CA -0.734 57.392 58.100 0.042 0.000 1.052 331 Y CB 1.872 40.343 38.460 0.018 0.000 1.215 331 Y HN 0.560 nan 8.280 nan 0.000 0.451 332 R N 0.777 121.395 120.500 0.197 0.000 2.533 332 R HA 0.565 4.905 4.340 0.000 0.000 0.288 332 R C -0.521 175.881 176.300 0.170 0.000 1.039 332 R CA -0.670 55.511 56.100 0.134 0.000 0.909 332 R CB 0.275 30.616 30.300 0.069 0.000 1.195 332 R HN 0.756 nan 8.270 nan 0.000 0.438 333 D N 1.198 121.671 120.400 0.123 0.000 2.911 333 D HA -0.216 4.424 4.640 0.000 0.000 0.227 333 D C 1.153 177.475 176.300 0.036 0.000 1.164 333 D CA 3.009 57.076 54.000 0.113 0.000 0.782 333 D CB -1.185 39.712 40.800 0.161 0.000 1.094 333 D HN 2.093 nan 8.370 nan 0.000 0.425 334 G N -1.742 107.052 108.800 -0.010 0.000 2.199 334 G HA2 -0.367 3.593 3.960 0.000 0.000 0.254 334 G HA3 -0.367 3.593 3.960 0.000 0.000 0.254 334 G C 0.175 174.956 174.900 -0.197 0.000 0.982 334 G CA 0.408 45.410 45.100 -0.163 0.000 0.632 334 G HN 0.453 nan 8.290 nan 0.000 0.529 335 Y N 0.944 121.261 120.300 0.028 0.000 2.374 335 Y HA 0.615 5.165 4.550 0.000 0.000 0.322 335 Y C 1.117 177.120 175.900 0.170 0.000 1.275 335 Y CA 0.081 58.215 58.100 0.056 0.000 1.307 335 Y CB 1.363 39.788 38.460 -0.059 0.000 1.282 335 Y HN 0.024 nan 8.280 nan 0.000 0.509 336 T N 3.501 118.277 114.554 0.370 0.000 2.795 336 T HA 0.538 4.888 4.350 0.000 0.000 0.282 336 T C -0.769 174.057 174.700 0.210 0.000 0.980 336 T CA -0.622 61.624 62.100 0.244 0.000 1.012 336 T CB 0.379 69.424 68.868 0.294 0.000 0.936 336 T HN 0.225 nan 8.240 nan 0.000 0.457 337 L N 3.212 124.453 121.223 0.030 0.000 2.325 337 L HA 0.565 4.905 4.340 0.000 0.000 0.278 337 L C -0.424 176.484 176.870 0.062 0.000 1.023 337 L CA -0.530 54.338 54.840 0.048 0.000 0.811 337 L CB 1.092 43.014 42.059 -0.229 0.000 1.249 337 L HN 0.445 nan 8.230 nan 0.000 0.431 338 L N 3.325 124.616 121.223 0.113 0.000 2.294 338 L HA 0.501 4.841 4.340 0.000 0.000 0.283 338 L C -0.199 176.873 176.870 0.337 0.000 1.015 338 L CA -0.387 54.482 54.840 0.048 0.000 0.831 338 L CB 1.220 43.050 42.059 -0.381 0.000 1.217 338 L HN 0.537 nan 8.230 nan 0.000 0.420 339 K N 3.494 124.120 120.400 0.377 0.000 2.206 339 K HA 0.244 4.564 4.320 0.000 0.000 0.264 339 K C -0.342 176.391 176.600 0.223 0.000 0.967 339 K CA -0.665 55.788 56.287 0.276 0.000 0.844 339 K CB 1.218 33.792 32.500 0.123 0.000 1.099 339 K HN 0.474 nan 8.250 nan 0.000 0.441 340 N N 3.725 122.414 118.700 -0.018 0.000 2.452 340 N HA -0.017 4.723 4.740 0.000 0.000 0.266 340 N C 0.041 175.342 175.510 -0.349 0.000 1.175 340 N CA 0.022 52.744 53.050 -0.546 0.000 0.945 340 N CB 0.772 38.844 38.487 -0.693 0.000 1.063 340 N HN 0.610 nan 8.380 nan 0.000 0.472 341 N N 2.595 121.085 118.700 -0.350 0.000 2.223 341 N HA -0.175 4.565 4.740 0.000 0.000 0.185 341 N C 1.164 176.559 175.510 -0.193 0.000 1.016 341 N CA 0.976 53.903 53.050 -0.205 0.000 0.863 341 N CB 0.116 38.511 38.487 -0.153 0.000 0.983 341 N HN 0.694 nan 8.380 nan 0.000 0.429 342 E N -0.172 119.884 120.200 -0.240 0.000 2.102 342 E HA -0.010 4.340 4.350 0.000 0.000 0.190 342 E C 1.672 178.176 176.600 -0.161 0.000 0.971 342 E CA 1.237 57.529 56.400 -0.181 0.000 0.821 342 E CB -0.291 29.301 29.700 -0.179 0.000 0.777 342 E HN 0.367 nan 8.360 nan 0.000 0.460 343 T N -3.625 110.813 114.554 -0.193 0.000 3.044 343 T HA 0.266 4.616 4.350 0.000 0.000 0.250 343 T C 1.574 176.188 174.700 -0.144 0.000 1.081 343 T CA 0.572 62.584 62.100 -0.146 0.000 1.040 343 T CB 0.110 68.896 68.868 -0.137 0.000 0.962 343 T HN 0.335 nan 8.240 nan 0.000 0.506 344 G N 1.324 110.015 108.800 -0.181 0.000 2.168 344 G HA2 -0.250 3.710 3.960 0.000 0.000 0.263 344 G HA3 -0.250 3.710 3.960 0.000 0.000 0.263 344 G C -0.235 174.487 174.900 -0.297 0.000 0.977 344 G CA 0.344 45.315 45.100 -0.214 0.000 0.659 344 G HN 0.686 nan 8.290 nan 0.000 0.533 345 E N -0.727 119.346 120.200 -0.212 0.000 2.283 345 E HA 0.570 4.920 4.350 0.000 0.000 0.271 345 E C -0.558 175.981 176.600 -0.102 0.000 1.031 345 E CA -0.760 55.549 56.400 -0.152 0.000 0.868 345 E CB 0.752 30.480 29.700 0.047 0.000 1.094 345 E HN 0.276 nan 8.360 nan 0.000 0.401 346 Y N 0.809 121.177 120.300 0.113 0.000 2.361 346 Y HA 0.240 4.790 4.550 0.000 0.000 0.332 346 Y C 0.214 176.239 175.900 0.208 0.000 1.101 346 Y CA -0.819 57.370 58.100 0.149 0.000 1.137 346 Y CB 0.684 39.205 38.460 0.101 0.000 1.207 346 Y HN 0.267 nan 8.280 nan 0.000 0.463 347 L N 4.353 125.813 121.223 0.394 0.000 2.410 347 L HA 0.216 4.556 4.340 0.000 0.000 0.273 347 L C -0.284 176.865 176.870 0.465 0.000 1.152 347 L CA 0.001 55.027 54.840 0.309 0.000 0.855 347 L CB 0.185 42.246 42.059 0.003 0.000 1.129 347 L HN 0.863 nan 8.230 nan 0.000 0.463 348 N N 2.729 121.674 118.700 0.408 0.000 2.825 348 N HA 0.533 5.273 4.740 0.000 0.000 0.253 348 N C -0.459 175.225 175.510 0.290 0.000 1.426 348 N CA -0.948 52.319 53.050 0.362 0.000 0.851 348 N CB 1.485 40.148 38.487 0.294 0.000 1.470 348 N HN 0.532 nan 8.380 nan 0.000 0.517 349 I N -4.251 116.419 120.570 0.167 0.000 3.326 349 I HA 0.502 4.672 4.170 0.000 0.000 0.336 349 I C 0.764 176.990 176.117 0.181 0.000 1.543 349 I CA -0.406 60.958 61.300 0.107 0.000 1.013 349 I CB 0.790 38.639 38.000 -0.250 0.000 1.468 349 I HN 0.577 nan 8.210 nan 0.000 0.515 350 E N 2.297 122.581 120.200 0.139 0.000 2.130 350 E HA -0.212 4.138 4.350 0.000 0.000 0.196 350 E C 1.456 178.127 176.600 0.119 0.000 0.998 350 E CA 1.966 58.365 56.400 -0.001 0.000 0.806 350 E CB 0.035 29.676 29.700 -0.098 0.000 0.738 350 E HN 0.588 nan 8.360 nan 0.000 0.459 351 N N 0.393 119.182 118.700 0.149 0.000 2.398 351 N HA -0.022 4.718 4.740 0.000 0.000 0.188 351 N C -0.473 175.146 175.510 0.182 0.000 1.122 351 N CA 0.390 53.527 53.050 0.145 0.000 0.866 351 N CB 0.306 38.864 38.487 0.118 0.000 0.970 351 N HN 0.247 nan 8.380 nan 0.000 0.462 352 Q N -0.194 119.746 119.800 0.234 0.000 2.443 352 Q HA -0.158 4.182 4.340 0.000 0.000 0.337 352 Q C 0.398 176.569 176.000 0.285 0.000 1.401 352 Q CA 0.849 56.814 55.803 0.270 0.000 0.943 352 Q CB -2.016 26.806 28.738 0.140 0.000 1.177 352 Q HN 0.473 nan 8.270 nan 0.000 0.394 353 T N -4.688 110.065 114.554 0.331 0.000 3.107 353 T HA 0.363 4.714 4.350 0.000 0.000 0.249 353 T C 1.415 176.204 174.700 0.149 0.000 1.096 353 T CA 0.760 63.010 62.100 0.249 0.000 1.012 353 T CB 0.796 69.834 68.868 0.284 0.000 0.977 353 T HN 0.964 nan 8.240 nan 0.000 0.527 354 G N 0.303 109.075 108.800 -0.047 0.000 2.195 354 G HA2 -0.211 3.749 3.960 0.000 0.000 0.246 354 G HA3 -0.211 3.749 3.960 0.000 0.000 0.246 354 G C -0.199 174.155 174.900 -0.911 0.000 0.984 354 G CA 0.106 44.747 45.100 -0.764 0.000 0.633 354 G HN 0.628 nan 8.290 nan 0.000 0.525 355 Y N 0.294 120.608 120.300 0.024 0.000 2.485 355 Y HA 0.676 5.226 4.550 0.000 0.000 0.345 355 Y C 0.718 176.809 175.900 0.320 0.000 0.998 355 Y CA -1.542 56.629 58.100 0.120 0.000 1.059 355 Y CB 1.131 39.635 38.460 0.073 0.000 1.234 355 Y HN -0.001 nan 8.280 nan 0.000 0.461 356 I N 2.587 123.402 120.570 0.408 0.000 2.618 356 I HA 0.038 4.209 4.170 0.000 0.000 0.284 356 I C 0.257 176.545 176.117 0.285 0.000 1.146 356 I CA -0.079 61.418 61.300 0.327 0.000 1.425 356 I CB 0.044 38.140 38.000 0.160 0.000 1.383 356 I HN 0.717 nan 8.210 nan 0.000 0.562 357 E N 5.101 125.456 120.200 0.258 0.000 2.239 357 E HA 0.506 4.856 4.350 0.000 0.000 0.261 357 E C -1.006 175.717 176.600 0.205 0.000 1.016 357 E CA -0.675 55.821 56.400 0.160 0.000 0.882 357 E CB 1.546 31.324 29.700 0.130 0.000 1.190 357 E HN 0.674 nan 8.360 nan 0.000 0.415 358 H N -1.605 117.554 119.070 0.148 0.000 2.759 358 H HA 0.795 5.351 4.556 0.000 0.000 0.354 358 H C -0.451 174.938 175.328 0.101 0.000 1.074 358 H CA -1.104 55.029 56.048 0.141 0.000 1.226 358 H CB 1.899 31.740 29.762 0.130 0.000 1.648 358 H HN 0.640 nan 8.280 nan 0.000 0.529 359 G N 1.168 110.067 108.800 0.164 0.000 2.547 359 G HA2 0.274 4.234 3.960 0.000 0.000 0.291 359 G HA3 0.274 4.234 3.960 0.000 0.000 0.291 359 G C -1.256 173.656 174.900 0.020 0.000 1.471 359 G CA -1.352 43.790 45.100 0.069 0.000 0.798 359 G HN 0.534 nan 8.290 nan 0.000 0.504 360 K N 1.266 121.638 120.400 -0.045 0.000 2.449 360 K HA 0.275 4.595 4.320 0.000 0.000 0.237 360 K C 0.814 177.338 176.600 -0.127 0.000 1.265 360 K CA -0.167 56.053 56.287 -0.111 0.000 1.193 360 K CB 0.122 32.554 32.500 -0.113 0.000 1.515 360 K HN 0.506 nan 8.250 nan 0.000 0.259 361 V N -0.986 118.867 119.914 -0.102 0.000 2.997 361 V HA 0.441 4.561 4.120 0.000 0.000 0.311 361 V C -2.430 173.433 176.094 -0.385 0.000 1.066 361 V CA -2.590 59.469 62.300 -0.403 0.000 1.039 361 V CB 0.739 32.290 31.823 -0.453 0.000 1.081 361 V HN 0.245 nan 8.190 nan 0.000 0.467 362 P HA 0.287 nan 4.420 nan 0.000 0.268 362 P C 0.645 177.741 177.300 -0.341 0.000 1.204 362 P CA 0.490 63.271 63.100 -0.533 0.000 0.768 362 P CB 0.502 31.771 31.700 -0.717 0.000 0.842 363 K N 1.535 121.838 120.400 -0.162 0.000 2.360 363 K HA -0.119 4.201 4.320 0.000 0.000 0.201 363 K C 1.537 178.072 176.600 -0.108 0.000 1.046 363 K CA 2.198 58.346 56.287 -0.230 0.000 0.945 363 K CB -1.728 30.679 32.500 -0.156 0.000 0.750 363 K HN 0.716 nan 8.250 nan 0.000 0.464 364 T N -3.488 111.050 114.554 -0.027 0.000 3.085 364 T HA -0.013 4.337 4.350 0.000 0.000 0.263 364 T C 0.486 175.330 174.700 0.241 0.000 1.127 364 T CA -0.371 61.791 62.100 0.103 0.000 1.103 364 T CB -0.428 68.494 68.868 0.091 0.000 0.921 364 T HN 0.439 nan 8.240 nan 0.000 0.510 365 W N 1.447 122.690 121.300 -0.094 0.000 2.368 365 W HA 0.347 5.007 4.660 0.000 0.000 0.316 365 W C 0.266 176.724 176.519 -0.101 0.000 1.375 365 W CA -2.248 54.988 57.345 -0.182 0.000 1.261 365 W CB -0.235 29.092 29.460 -0.222 0.000 1.298 365 W HN 0.231 nan 8.180 nan 0.000 0.539 366 W N 0.999 122.123 121.300 -0.294 0.000 2.465 366 W HA -0.166 4.494 4.660 0.000 0.000 0.268 366 W C 2.430 178.735 176.519 -0.357 0.000 1.242 366 W CA 1.435 58.574 57.345 -0.345 0.000 1.248 366 W CB -1.608 27.666 29.460 -0.310 0.000 1.118 366 W HN 0.390 nan 8.180 nan 0.000 0.587 367 S N -0.115 115.466 115.700 -0.198 0.000 2.474 367 S HA 0.025 4.495 4.470 0.000 0.000 0.235 367 S C 1.699 176.184 174.600 -0.191 0.000 0.997 367 S CA 1.054 59.165 58.200 -0.147 0.000 0.949 367 S CB -0.363 62.706 63.200 -0.218 0.000 0.766 367 S HN 0.066 nan 8.310 nan 0.000 0.517 368 A N 0.059 122.816 122.820 -0.104 0.000 2.387 368 A HA 0.398 4.718 4.320 0.000 0.000 0.234 368 A C 0.612 178.086 177.584 -0.183 0.000 1.253 368 A CA -0.453 51.565 52.037 -0.032 0.000 0.894 368 A CB 0.078 19.099 19.000 0.036 0.000 0.963 368 A HN 0.612 nan 8.150 nan 0.000 0.508 369 Q N -1.173 118.352 119.800 -0.459 0.000 2.342 369 Q HA 0.521 4.861 4.340 0.000 0.000 0.267 369 Q C -1.844 173.774 176.000 -0.636 0.000 1.038 369 Q CA -0.428 55.149 55.803 -0.377 0.000 0.832 369 Q CB 1.766 30.279 28.738 -0.374 0.000 1.323 369 Q HN 0.547 nan 8.270 nan 0.000 0.448 370 W N 0.266 121.630 121.300 0.107 0.000 2.998 370 W HA 0.371 5.031 4.660 0.000 0.000 0.335 370 W C -0.550 176.165 176.519 0.327 0.000 1.110 370 W CA -0.582 56.884 57.345 0.202 0.000 1.230 370 W CB 1.775 31.356 29.460 0.202 0.000 1.405 370 W HN 0.376 nan 8.180 nan 0.000 0.493 371 S N 1.718 117.715 115.700 0.494 0.000 2.505 371 S HA 0.133 4.603 4.470 0.000 0.000 0.276 371 S C -0.218 174.520 174.600 0.230 0.000 1.274 371 S CA -0.551 57.819 58.200 0.283 0.000 1.053 371 S CB 0.637 63.942 63.200 0.175 0.000 0.919 371 S HN 0.407 nan 8.310 nan 0.000 0.490 372 E N 2.571 122.839 120.200 0.113 0.000 2.046 372 E HA 0.296 4.646 4.350 0.000 0.000 0.279 372 E C -1.195 175.350 176.600 -0.092 0.000 0.989 372 E CA -0.341 56.022 56.400 -0.063 0.000 0.798 372 E CB 0.636 30.334 29.700 -0.004 0.000 1.086 372 E HN 0.329 nan 8.360 nan 0.000 0.399 373 V N 6.569 126.402 119.914 -0.135 0.000 2.347 373 V HA 0.288 4.408 4.120 0.000 0.000 0.280 373 V C -2.233 173.806 176.094 -0.092 0.000 1.021 373 V CA -2.176 60.077 62.300 -0.079 0.000 0.847 373 V CB 1.167 32.968 31.823 -0.037 0.000 0.990 373 V HN 0.595 nan 8.190 nan 0.000 0.444 374 P HA 0.333 nan 4.420 nan 0.000 0.276 374 P C -0.891 176.376 177.300 -0.055 0.000 1.243 374 P CA -0.106 62.957 63.100 -0.062 0.000 0.768 374 P CB 1.009 32.673 31.700 -0.060 0.000 0.856 375 V N 3.300 123.202 119.914 -0.021 0.000 2.567 375 V HA 0.201 4.321 4.120 0.000 0.000 0.298 375 V C 0.206 176.328 176.094 0.045 0.000 1.047 375 V CA -0.429 61.869 62.300 -0.003 0.000 0.880 375 V CB 1.376 33.205 31.823 0.008 0.000 1.009 375 V HN 0.583 nan 8.190 nan 0.000 0.429 376 D N 3.961 124.380 120.400 0.033 0.000 2.751 376 D HA -0.181 4.459 4.640 0.000 0.000 0.233 376 D C 1.321 177.697 176.300 0.128 0.000 1.149 376 D CA 2.352 56.399 54.000 0.079 0.000 0.682 376 D CB -1.037 39.816 40.800 0.088 0.000 1.068 376 D HN 1.657 nan 8.370 nan 0.000 0.429 377 G N -2.317 106.506 108.800 0.037 0.000 2.179 377 G HA2 -0.356 3.604 3.960 0.000 0.000 0.260 377 G HA3 -0.356 3.604 3.960 0.000 0.000 0.260 377 G C 0.272 175.015 174.900 -0.262 0.000 0.977 377 G CA 0.666 45.717 45.100 -0.082 0.000 0.641 377 G HN 0.508 nan 8.290 nan 0.000 0.533 378 Y N -0.025 120.218 120.300 -0.095 0.000 2.732 378 Y HA 0.740 5.290 4.550 0.000 0.000 0.327 378 Y C 0.859 176.701 175.900 -0.096 0.000 1.162 378 Y CA -0.303 57.736 58.100 -0.102 0.000 1.238 378 Y CB 1.320 39.680 38.460 -0.166 0.000 1.443 378 Y HN 0.032 nan 8.280 nan 0.000 0.584 379 T N 1.834 116.438 114.554 0.084 0.000 2.824 379 T HA 0.544 4.894 4.350 0.000 0.000 0.282 379 T C -0.714 173.920 174.700 -0.110 0.000 0.993 379 T CA -0.931 61.098 62.100 -0.118 0.000 0.967 379 T CB 0.910 69.607 68.868 -0.285 0.000 0.960 379 T HN 0.329 nan 8.240 nan 0.000 0.441 380 R N 1.530 121.925 120.500 -0.174 0.000 2.604 380 R HA 0.599 4.939 4.340 0.000 0.000 0.287 380 R C -1.143 174.990 176.300 -0.278 0.000 0.970 380 R CA -0.714 55.356 56.100 -0.051 0.000 0.946 380 R CB 1.457 31.791 30.300 0.056 0.000 1.127 380 R HN 0.484 nan 8.270 nan 0.000 0.473 381 F N 1.286 121.318 119.950 0.138 0.000 2.427 381 F HA 0.341 4.868 4.527 0.000 0.000 0.348 381 F C -0.222 175.772 175.800 0.323 0.000 1.125 381 F CA -0.894 57.172 58.000 0.110 0.000 0.989 381 F CB 1.792 40.626 39.000 -0.276 0.000 1.165 381 F HN 0.029 nan 8.300 nan 0.000 0.442 382 V N 3.720 123.958 119.914 0.541 0.000 2.448 382 V HA 0.229 4.349 4.120 0.000 0.000 0.295 382 V C 0.058 176.392 176.094 0.400 0.000 1.025 382 V CA -1.172 61.389 62.300 0.435 0.000 0.859 382 V CB 1.523 33.485 31.823 0.231 0.000 0.988 382 V HN 0.727 nan 8.190 nan 0.000 0.431 383 N N 3.440 122.260 118.700 0.200 0.000 2.454 383 N HA 0.072 4.812 4.740 0.000 0.000 0.254 383 N C 1.189 176.562 175.510 -0.229 0.000 1.228 383 N CA -0.113 52.711 53.050 -0.376 0.000 0.900 383 N CB 1.020 39.190 38.487 -0.528 0.000 1.089 383 N HN 0.688 nan 8.380 nan 0.000 0.449 384 R N 2.920 123.189 120.500 -0.385 0.000 2.062 384 R HA -0.129 4.211 4.340 0.000 0.000 0.229 384 R C 1.810 178.033 176.300 -0.128 0.000 1.128 384 R CA 1.154 57.011 56.100 -0.405 0.000 0.960 384 R CB -0.315 29.410 30.300 -0.959 0.000 0.855 384 R HN 0.740 nan 8.270 nan 0.000 0.432 385 W N 1.640 122.808 121.300 -0.219 0.000 2.381 385 W HA -0.048 4.612 4.660 0.000 0.000 0.301 385 W C -0.115 176.363 176.519 -0.067 0.000 1.205 385 W CA 1.058 58.390 57.345 -0.022 0.000 1.285 385 W CB 0.324 29.730 29.460 -0.091 0.000 1.133 385 W HN -0.208 nan 8.180 nan 0.000 0.521 386 K N 0.866 121.193 120.400 -0.121 0.000 2.562 386 K HA 0.208 4.528 4.320 0.000 0.000 0.206 386 K C -2.091 174.447 176.600 -0.104 0.000 1.033 386 K CA -1.752 54.398 56.287 -0.229 0.000 1.029 386 K CB 0.986 33.289 32.500 -0.328 0.000 1.393 386 K HN 0.006 nan 8.250 nan 0.000 0.539 387 P HA -0.041 nan 4.420 nan 0.000 0.239 387 P C 0.155 177.465 177.300 0.016 0.000 1.184 387 P CA 0.573 63.668 63.100 -0.008 0.000 0.760 387 P CB 0.403 32.103 31.700 -0.001 0.000 0.884 388 N N -0.798 117.905 118.700 0.005 0.000 2.280 388 N HA 0.114 4.854 4.740 0.000 0.000 0.192 388 N C 0.398 175.954 175.510 0.078 0.000 1.109 388 N CA 0.316 53.382 53.050 0.027 0.000 0.855 388 N CB 0.161 38.649 38.487 0.001 0.000 0.974 388 N HN 0.175 nan 8.380 nan 0.000 0.482 389 M N 1.125 120.790 119.600 0.108 0.000 2.129 389 M HA 0.232 4.712 4.480 0.000 0.000 0.348 389 M C 0.293 176.780 176.300 0.312 0.000 1.116 389 M CA -0.379 55.055 55.300 0.223 0.000 1.022 389 M CB 1.015 33.741 32.600 0.210 0.000 1.599 389 M HN -0.114 nan 8.290 nan 0.000 0.449 390 S N 3.497 119.412 115.700 0.358 0.000 2.578 390 S HA 0.767 5.237 4.470 0.000 0.000 0.301 390 S C -0.215 174.654 174.600 0.450 0.000 1.091 390 S CA -0.967 57.473 58.200 0.400 0.000 1.032 390 S CB 1.639 65.017 63.200 0.297 0.000 1.064 390 S HN 0.624 nan 8.310 nan 0.000 0.508 391 I N 3.559 124.353 120.570 0.372 0.000 2.471 391 I HA 0.353 4.523 4.170 0.000 0.000 0.286 391 I C 0.285 176.707 176.117 0.509 0.000 1.079 391 I CA 0.019 61.461 61.300 0.237 0.000 1.398 391 I CB -0.212 37.681 38.000 -0.180 0.000 1.403 391 I HN 0.955 nan 8.210 nan 0.000 0.530 392 H N 1.944 121.229 119.070 0.357 0.000 2.960 392 H HA 0.493 5.049 4.556 0.000 0.000 0.323 392 H C -0.588 174.855 175.328 0.192 0.000 1.326 392 H CA -0.968 55.250 56.048 0.283 0.000 1.124 392 H CB 1.360 31.188 29.762 0.110 0.000 1.853 392 H HN 0.324 nan 8.280 nan 0.000 0.536 393 T N -1.993 112.666 114.554 0.175 0.000 3.584 393 T HA 0.154 4.504 4.350 0.000 0.000 0.259 393 T C 0.577 175.174 174.700 -0.171 0.000 1.009 393 T CA -0.413 61.706 62.100 0.032 0.000 1.103 393 T CB 0.172 68.981 68.868 -0.098 0.000 1.099 393 T HN 0.615 nan 8.240 nan 0.000 0.539 394 E N 1.387 121.688 120.200 0.168 0.000 2.338 394 E HA 0.001 4.351 4.350 0.000 0.000 0.197 394 E C 1.727 178.285 176.600 -0.070 0.000 1.007 394 E CA 0.840 57.165 56.400 -0.125 0.000 0.849 394 E CB -0.371 29.247 29.700 -0.136 0.000 0.774 394 E HN 0.565 nan 8.360 nan 0.000 0.506 395 S N -0.736 115.007 115.700 0.071 0.000 2.524 395 S HA 0.053 4.523 4.470 0.000 0.000 0.216 395 S C -0.484 174.325 174.600 0.349 0.000 0.987 395 S CA 0.026 58.350 58.200 0.205 0.000 0.909 395 S CB -0.266 63.042 63.200 0.180 0.000 0.781 395 S HN 0.408 nan 8.310 nan 0.000 0.521 396 Y N 1.500 121.931 120.300 0.219 0.000 3.078 396 Y HA -0.233 4.317 4.550 0.000 0.000 0.202 396 Y C 0.891 176.956 175.900 0.276 0.000 1.322 396 Y CA 0.223 58.484 58.100 0.269 0.000 1.118 396 Y CB -2.584 35.982 38.460 0.176 0.000 1.343 396 Y HN 0.371 nan 8.280 nan 0.000 0.499 397 E N -0.127 120.297 120.200 0.372 0.000 2.479 397 E HA 0.241 4.591 4.350 0.000 0.000 0.193 397 E C 1.970 178.621 176.600 0.086 0.000 1.049 397 E CA 0.474 57.011 56.400 0.229 0.000 0.870 397 E CB 0.170 30.007 29.700 0.230 0.000 0.944 397 E HN 0.744 nan 8.360 nan 0.000 0.492 398 G N 1.010 109.793 108.800 -0.027 0.000 2.175 398 G HA2 -0.282 3.678 3.960 0.000 0.000 0.244 398 G HA3 -0.282 3.678 3.960 0.000 0.000 0.244 398 G C 0.333 174.790 174.900 -0.738 0.000 0.982 398 G CA 0.371 45.099 45.100 -0.619 0.000 0.641 398 G HN 0.310 nan 8.290 nan 0.000 0.527 399 V N -2.640 117.148 119.914 -0.210 0.000 3.130 399 V HA 0.897 5.017 4.120 0.000 0.000 0.310 399 V C 0.046 176.309 176.094 0.282 0.000 1.158 399 V CA -1.642 60.659 62.300 0.001 0.000 1.029 399 V CB 2.045 33.864 31.823 -0.007 0.000 1.057 399 V HN 0.652 nan 8.190 nan 0.000 0.436 400 L N 2.415 123.789 121.223 0.252 0.000 2.331 400 L HA 0.531 4.871 4.340 0.000 0.000 0.278 400 L C 0.191 177.170 176.870 0.182 0.000 1.106 400 L CA 0.740 55.715 54.840 0.224 0.000 0.824 400 L CB 0.703 42.817 42.059 0.092 0.000 1.142 400 L HN 0.923 nan 8.230 nan 0.000 0.443 401 Q N 3.510 123.295 119.800 -0.025 0.000 2.333 401 Q HA 0.554 4.894 4.340 0.000 0.000 0.266 401 Q C -1.589 174.232 176.000 -0.297 0.000 1.053 401 Q CA -0.654 54.957 55.803 -0.319 0.000 0.890 401 Q CB 2.224 30.579 28.738 -0.638 0.000 1.337 401 Q HN 0.612 nan 8.270 nan 0.000 0.474 402 Y N -2.562 117.563 120.300 -0.291 0.000 2.576 402 Y HA 0.923 5.473 4.550 0.000 0.000 0.346 402 Y C -0.236 175.693 175.900 0.049 0.000 1.018 402 Y CA -0.790 57.261 58.100 -0.081 0.000 1.050 402 Y CB 1.710 40.248 38.460 0.129 0.000 1.280 402 Y HN 0.724 nan 8.280 nan 0.000 0.474 403 G N 1.043 110.070 108.800 0.379 0.000 2.321 403 G HA2 0.191 4.151 3.960 0.000 0.000 0.296 403 G HA3 0.191 4.151 3.960 0.000 0.000 0.296 403 G C -2.248 172.769 174.900 0.196 0.000 1.287 403 G CA -1.282 43.964 45.100 0.243 0.000 0.846 403 G HN 0.790 nan 8.290 nan 0.000 0.508 404 N N 0.148 118.878 118.700 0.050 0.000 2.500 404 N HA 0.502 5.242 4.740 0.000 0.000 0.236 404 N C -0.256 175.173 175.510 -0.135 0.000 1.022 404 N CA -0.003 53.038 53.050 -0.014 0.000 0.935 404 N CB 0.915 39.386 38.487 -0.026 0.000 1.147 404 N HN 1.236 nan 8.380 nan 0.000 0.512 405 V N 1.658 121.467 119.914 -0.175 0.000 3.007 405 V HA 0.791 4.911 4.120 0.000 0.000 0.311 405 V C -2.630 173.291 176.094 -0.288 0.000 1.120 405 V CA -2.203 59.876 62.300 -0.369 0.000 0.980 405 V CB 1.537 33.022 31.823 -0.564 0.000 1.033 405 V HN 0.341 nan 8.190 nan 0.000 0.429 406 P HA 0.308 nan 4.420 nan 0.000 0.269 406 P C 0.270 177.556 177.300 -0.023 0.000 1.215 406 P CA -0.097 62.896 63.100 -0.178 0.000 0.780 406 P CB 0.394 32.001 31.700 -0.155 0.000 0.898 407 N N 0.120 118.833 118.700 0.022 0.000 2.443 407 N HA -0.097 4.643 4.740 0.000 0.000 0.184 407 N C 1.264 176.839 175.510 0.108 0.000 1.037 407 N CA 1.383 54.468 53.050 0.057 0.000 0.896 407 N CB -0.740 37.767 38.487 0.033 0.000 0.959 407 N HN 0.542 nan 8.380 nan 0.000 0.442 408 T N -3.442 111.207 114.554 0.159 0.000 3.100 408 T HA 0.027 4.377 4.350 0.000 0.000 0.253 408 T C 0.668 175.525 174.700 0.261 0.000 1.118 408 T CA -0.051 62.166 62.100 0.195 0.000 1.058 408 T CB -0.488 68.469 68.868 0.149 0.000 0.953 408 T HN 0.122 nan 8.240 nan 0.000 0.515 409 Y N 1.197 121.508 120.300 0.018 0.000 2.480 409 Y HA 0.139 4.689 4.550 0.000 0.000 0.341 409 Y C 0.708 176.648 175.900 0.067 0.000 1.031 409 Y CA -1.587 56.505 58.100 -0.014 0.000 1.295 409 Y CB 0.380 38.792 38.460 -0.080 0.000 1.162 409 Y HN 0.129 nan 8.280 nan 0.000 0.523 410 W N 0.871 122.056 121.300 -0.193 0.000 2.421 410 W HA -0.166 4.494 4.660 0.000 0.000 0.270 410 W C 2.356 178.656 176.519 -0.366 0.000 1.233 410 W CA 1.414 58.579 57.345 -0.299 0.000 1.226 410 W CB -1.316 27.956 29.460 -0.314 0.000 1.121 410 W HN 0.542 nan 8.180 nan 0.000 0.579 411 T N -2.603 111.912 114.554 -0.065 0.000 3.051 411 T HA -0.113 4.237 4.350 0.000 0.000 0.269 411 T C 1.572 176.109 174.700 -0.271 0.000 1.127 411 T CA 1.366 63.316 62.100 -0.250 0.000 1.107 411 T CB -0.530 68.187 68.868 -0.251 0.000 0.898 411 T HN 0.125 nan 8.240 nan 0.000 0.517 412 S N -0.523 115.100 115.700 -0.129 0.000 2.557 412 S HA 0.286 4.756 4.470 0.000 0.000 0.223 412 S C 0.292 174.794 174.600 -0.164 0.000 0.969 412 S CA -0.844 57.356 58.200 0.000 0.000 0.927 412 S CB -0.119 63.167 63.200 0.143 0.000 0.806 412 S HN 0.585 nan 8.310 nan 0.000 0.489 413 Q N 0.462 119.961 119.800 -0.502 0.000 2.312 413 Q HA 0.527 4.867 4.340 0.000 0.000 0.263 413 Q C -1.830 173.770 176.000 -0.666 0.000 0.995 413 Q CA -0.546 55.003 55.803 -0.423 0.000 0.853 413 Q CB 1.421 29.897 28.738 -0.437 0.000 1.300 413 Q HN 0.548 nan 8.270 nan 0.000 0.448 414 W N 1.255 122.570 121.300 0.025 0.000 2.844 414 W HA 0.370 5.030 4.660 0.000 0.000 0.340 414 W C -0.490 176.130 176.519 0.168 0.000 1.093 414 W CA -0.622 56.770 57.345 0.079 0.000 1.212 414 W CB 1.670 31.203 29.460 0.122 0.000 1.422 414 W HN 0.430 nan 8.180 nan 0.000 0.515 415 Q N 2.446 122.469 119.800 0.372 0.000 2.333 415 Q HA 0.494 4.834 4.340 0.000 0.000 0.265 415 Q C -1.531 174.596 176.000 0.213 0.000 0.989 415 Q CA -0.834 55.092 55.803 0.205 0.000 0.842 415 Q CB 1.154 29.968 28.738 0.126 0.000 1.262 415 Q HN 0.486 nan 8.270 nan 0.000 0.451 416 L N 5.524 126.845 121.223 0.163 0.000 2.265 416 L HA 0.418 4.758 4.340 0.000 0.000 0.288 416 L C -0.625 176.427 176.870 0.304 0.000 1.058 416 L CA 0.245 55.200 54.840 0.192 0.000 0.809 416 L CB 1.178 43.214 42.059 -0.038 0.000 1.179 416 L HN 0.628 nan 8.230 nan 0.000 0.429 417 I N 6.065 126.879 120.570 0.407 0.000 2.382 417 I HA 0.329 4.499 4.170 0.000 0.000 0.285 417 I C -2.176 174.140 176.117 0.331 0.000 1.007 417 I CA -1.977 59.529 61.300 0.343 0.000 1.142 417 I CB 1.594 39.784 38.000 0.317 0.000 1.289 417 I HN 0.386 nan 8.210 nan 0.000 0.453 418 P HA 0.068 nan 4.420 nan 0.000 0.265 418 P C -0.783 176.511 177.300 -0.011 0.000 1.193 418 P CA 0.002 63.075 63.100 -0.045 0.000 0.765 418 P CB 0.632 32.306 31.700 -0.044 0.000 0.823 419 V N -0.403 119.471 119.914 -0.067 0.000 3.007 419 V HA 0.532 4.653 4.120 0.000 0.000 0.311 419 V C -0.028 176.032 176.094 -0.057 0.000 1.120 419 V CA -0.958 61.325 62.300 -0.029 0.000 0.980 419 V CB 2.007 33.833 31.823 0.005 0.000 1.033 419 V HN 0.251 nan 8.190 nan 0.000 0.429 420 E N 0.000 120.176 120.200 -0.039 0.000 2.725 420 E HA 0.000 4.350 4.350 0.000 0.000 0.291 420 E CA 0.000 56.376 56.400 -0.041 0.000 0.976 420 E CB 0.000 29.682 29.700 -0.030 0.000 0.812 420 E HN 0.000 nan 8.360 nan 0.000 0.440