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 1n4p_1_J DATA FIRST_RESID 18 DATA SEQUENCE LDFLRDRHVR FFQRCLQVLP ERYSSLETSR LTIAFFALSG LDMLDSLDVV DATA SEQUENCE NKDDIIEWIY SLQVLPTEDR SNLDRCGFRG SSYLGIPFNP SKNPGTAHPY DATA SEQUENCE DSGHIAMTYT GLSCLIILGD DLSRVDKEAC LAGLRALQLE DGSFCAVPEG DATA SEQUENCE SENDMRFVYC ASCICYMLNN WSGMDMKKAI SYIRRSMSYD NGLAQGAGLE DATA SEQUENCE SHGGSTFCGI ASLCLMGKLE EVFSEKELNR IKRWCIMRQQ NGYHGRPNKP DATA SEQUENCE VDTCYSFWVG ATLKLLKIFQ YTNFEKNRNY ILSTQDRLVG GFAKWPDSHP DATA SEQUENCE DALHAYFGIC GLSLMEESGI CKVHPALNVS TRTSERLRDL HQSWKT 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 18 L HA 0.000 nan 4.340 nan 0.000 0.249 18 L C 0.000 176.923 176.870 0.087 0.000 1.165 18 L CA 0.000 54.876 54.840 0.059 0.000 0.813 18 L CB 0.000 42.090 42.059 0.052 0.000 0.961 19 D N -0.622 119.831 120.400 0.088 0.000 2.299 19 D HA 0.371 5.011 4.640 0.000 0.000 0.243 19 D C -0.613 175.804 176.300 0.196 0.000 0.982 19 D CA -0.378 53.699 54.000 0.129 0.000 0.924 19 D CB 1.688 42.538 40.800 0.083 0.000 1.238 19 D HN 0.203 nan 8.370 nan 0.000 0.484 20 F N 1.148 121.146 119.950 0.080 0.000 2.404 20 F HA 0.235 4.762 4.527 0.000 0.000 0.359 20 F C -0.296 175.560 175.800 0.093 0.000 1.134 20 F CA -1.154 56.928 58.000 0.138 0.000 1.160 20 F CB 0.263 39.354 39.000 0.151 0.000 1.186 20 F HN 0.123 nan 8.300 nan 0.000 0.526 21 L N 7.702 128.697 121.223 -0.379 0.000 2.544 21 L HA 0.121 4.461 4.340 0.000 0.000 0.240 21 L C 1.988 178.393 176.870 -0.775 0.000 1.421 21 L CA 0.533 55.057 54.840 -0.526 0.000 1.206 21 L CB -1.367 40.363 42.059 -0.548 0.000 1.463 21 L HN 0.675 nan 8.230 nan 0.000 0.437 22 R N 0.422 120.496 120.500 -0.711 0.000 2.113 22 R HA -0.215 4.125 4.340 0.000 0.000 0.244 22 R C 1.249 177.415 176.300 -0.224 0.000 1.142 22 R CA 2.127 57.941 56.100 -0.477 0.000 0.953 22 R CB 0.150 30.410 30.300 -0.065 0.000 0.860 22 R HN 0.496 nan 8.270 nan 0.000 0.438 23 D N -0.342 119.945 120.400 -0.188 0.000 2.144 23 D HA -0.171 4.469 4.640 0.000 0.000 0.199 23 D C 2.002 178.204 176.300 -0.164 0.000 0.984 23 D CA 1.061 54.989 54.000 -0.120 0.000 0.834 23 D CB -0.221 40.522 40.800 -0.096 0.000 0.955 23 D HN 0.179 nan 8.370 nan 0.000 0.465 24 R N 0.487 120.803 120.500 -0.308 0.000 2.081 24 R HA -0.133 4.207 4.340 0.000 0.000 0.235 24 R C 2.134 178.238 176.300 -0.327 0.000 1.131 24 R CA 1.366 57.253 56.100 -0.354 0.000 0.960 24 R CB -0.445 29.542 30.300 -0.522 0.000 0.856 24 R HN 0.290 nan 8.270 nan 0.000 0.436 25 H N -0.734 118.200 119.070 -0.226 0.000 2.457 25 H HA -0.010 4.546 4.556 0.000 0.000 0.294 25 H C 1.979 177.290 175.328 -0.028 0.000 1.064 25 H CA 1.486 57.402 56.048 -0.219 0.000 1.330 25 H CB -0.081 29.561 29.762 -0.201 0.000 1.395 25 H HN 0.091 nan 8.280 nan 0.000 0.541 26 V N 0.849 120.847 119.914 0.140 0.000 2.358 26 V HA -0.196 3.924 4.120 0.000 0.000 0.246 26 V C 2.574 178.747 176.094 0.132 0.000 1.047 26 V CA 1.459 63.882 62.300 0.205 0.000 1.035 26 V CB -0.262 31.628 31.823 0.112 0.000 0.658 26 V HN 0.172 nan 8.190 nan 0.000 0.452 27 R N -0.411 120.112 120.500 0.037 0.000 2.081 27 R HA -0.084 4.256 4.340 0.000 0.000 0.235 27 R C 2.017 178.313 176.300 -0.007 0.000 1.131 27 R CA 1.549 57.648 56.100 -0.001 0.000 0.960 27 R CB -1.020 29.255 30.300 -0.042 0.000 0.856 27 R HN 0.531 nan 8.270 nan 0.000 0.436 28 F N -0.045 119.808 119.950 -0.162 0.000 2.069 28 F HA -0.226 4.301 4.527 0.000 0.000 0.298 28 F C 1.680 177.370 175.800 -0.183 0.000 1.113 28 F CA 1.667 59.529 58.000 -0.229 0.000 1.214 28 F CB -0.438 38.346 39.000 -0.360 0.000 0.978 28 F HN 0.000 nan 8.300 nan 0.000 0.474 29 F N 0.410 120.452 119.950 0.153 0.000 2.202 29 F HA -0.250 4.277 4.527 0.000 0.000 0.301 29 F C 2.611 178.343 175.800 -0.114 0.000 1.082 29 F CA 1.379 59.391 58.000 0.020 0.000 1.313 29 F CB -0.669 38.385 39.000 0.091 0.000 1.024 29 F HN 0.072 nan 8.300 nan 0.000 0.495 30 Q N -0.015 119.829 119.800 0.072 0.000 2.050 30 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 30 Q C 2.432 178.367 176.000 -0.109 0.000 0.980 30 Q CA 1.200 56.992 55.803 -0.019 0.000 0.840 30 Q CB -0.263 28.461 28.738 -0.022 0.000 0.898 30 Q HN 0.362 nan 8.270 nan 0.000 0.424 31 R N -0.045 120.346 120.500 -0.183 0.000 2.103 31 R HA -0.167 4.173 4.340 0.000 0.000 0.242 31 R C 2.352 178.485 176.300 -0.279 0.000 1.142 31 R CA 1.461 57.412 56.100 -0.249 0.000 0.960 31 R CB -0.529 29.563 30.300 -0.348 0.000 0.858 31 R HN 0.379 nan 8.270 nan 0.000 0.439 32 C N 0.486 119.590 119.300 -0.326 0.000 2.411 32 C HA -0.071 4.389 4.460 0.000 0.000 0.279 32 C C 2.416 177.296 174.990 -0.184 0.000 1.288 32 C CA 0.293 59.151 59.018 -0.267 0.000 1.764 32 C CB -0.838 26.800 27.740 -0.171 0.000 1.974 32 C HN 0.379 nan 8.230 nan 0.000 0.498 33 L N 0.526 121.658 121.223 -0.153 0.000 2.478 33 L HA 0.017 4.357 4.340 0.000 0.000 0.223 33 L C 2.043 178.791 176.870 -0.203 0.000 1.140 33 L CA 1.412 56.148 54.840 -0.175 0.000 0.842 33 L CB -1.409 40.563 42.059 -0.145 0.000 0.953 33 L HN 0.576 nan 8.230 nan 0.000 0.452 34 Q N -1.082 118.610 119.800 -0.180 0.000 2.461 34 Q HA 0.196 4.536 4.340 0.000 0.000 0.519 34 Q C -0.182 175.722 176.000 -0.159 0.000 1.052 34 Q CA 0.031 55.736 55.803 -0.164 0.000 0.623 34 Q CB 0.259 28.915 28.738 -0.137 0.000 4.186 34 Q HN 0.043 nan 8.270 nan 0.000 0.313 35 V N 1.365 121.198 119.914 -0.136 0.000 2.628 35 V HA 0.414 4.534 4.120 0.000 0.000 0.306 35 V C -0.634 175.391 176.094 -0.115 0.000 1.045 35 V CA -0.570 61.664 62.300 -0.109 0.000 0.905 35 V CB 1.608 33.385 31.823 -0.077 0.000 0.997 35 V HN 0.309 nan 8.190 nan 0.000 0.436 36 L N 4.393 125.564 121.223 -0.086 0.000 2.362 36 L HA 0.603 4.943 4.340 0.000 0.000 0.271 36 L C -2.352 174.560 176.870 0.070 0.000 1.002 36 L CA -1.776 53.019 54.840 -0.075 0.000 0.818 36 L CB 1.906 43.869 42.059 -0.161 0.000 1.298 36 L HN 0.447 nan 8.230 nan 0.000 0.420 37 P HA 0.014 nan 4.420 nan 0.000 0.271 37 P C 0.362 177.774 177.300 0.187 0.000 1.233 37 P CA -0.365 62.839 63.100 0.172 0.000 0.789 37 P CB 0.651 32.469 31.700 0.197 0.000 0.951 38 E N 0.649 120.903 120.200 0.089 0.000 2.401 38 E HA -0.195 4.155 4.350 0.000 0.000 0.199 38 E C 1.327 177.938 176.600 0.018 0.000 1.023 38 E CA 0.513 56.950 56.400 0.061 0.000 0.859 38 E CB 0.049 29.768 29.700 0.032 0.000 0.780 38 E HN 0.283 nan 8.360 nan 0.000 0.523 39 R N -0.649 119.820 120.500 -0.053 0.000 2.152 39 R HA -0.155 4.185 4.340 0.000 0.000 0.232 39 R C 0.984 177.083 176.300 -0.336 0.000 1.117 39 R CA 1.205 57.155 56.100 -0.250 0.000 0.981 39 R CB -0.205 29.814 30.300 -0.469 0.000 0.870 39 R HN 0.316 nan 8.270 nan 0.000 0.451 40 Y N 0.671 120.984 120.300 0.023 0.000 2.495 40 Y HA 0.047 4.597 4.550 0.000 0.000 0.293 40 Y C 2.077 177.994 175.900 0.028 0.000 1.186 40 Y CA 0.066 58.184 58.100 0.031 0.000 1.266 40 Y CB -0.054 38.422 38.460 0.027 0.000 1.101 40 Y HN 0.090 nan 8.280 nan 0.000 0.517 41 S N -0.693 115.069 115.700 0.103 0.000 2.402 41 S HA -0.273 4.197 4.470 0.000 0.000 0.233 41 S C 2.078 176.713 174.600 0.059 0.000 1.030 41 S CA 1.482 59.727 58.200 0.075 0.000 1.003 41 S CB -0.836 62.391 63.200 0.044 0.000 0.813 41 S HN 0.541 nan 8.310 nan 0.000 0.477 42 S N 1.493 117.227 115.700 0.057 0.000 2.547 42 S HA 0.177 4.647 4.470 0.000 0.000 0.235 42 S C 1.449 176.081 174.600 0.054 0.000 0.980 42 S CA 0.440 58.666 58.200 0.044 0.000 0.941 42 S CB -0.728 62.499 63.200 0.046 0.000 0.763 42 S HN 0.591 nan 8.310 nan 0.000 0.532 43 L N 0.586 121.863 121.223 0.090 0.000 2.592 43 L HA 0.269 4.609 4.340 0.000 0.000 0.227 43 L C 2.455 179.353 176.870 0.047 0.000 1.127 43 L CA 0.240 55.135 54.840 0.091 0.000 0.884 43 L CB -0.318 41.829 42.059 0.147 0.000 1.065 43 L HN 0.243 nan 8.230 nan 0.000 0.457 44 E N 1.428 121.642 120.200 0.023 0.000 2.048 44 E HA -0.264 4.086 4.350 0.000 0.000 0.202 44 E C 2.022 178.582 176.600 -0.067 0.000 1.021 44 E CA 2.421 58.823 56.400 0.004 0.000 0.825 44 E CB -0.254 29.438 29.700 -0.013 0.000 0.756 44 E HN 0.416 nan 8.360 nan 0.000 0.454 45 T N -2.202 112.220 114.554 -0.220 0.000 3.163 45 T HA -0.005 4.346 4.350 0.000 0.000 0.260 45 T C 0.863 175.465 174.700 -0.164 0.000 1.156 45 T CA 0.720 62.614 62.100 -0.342 0.000 1.072 45 T CB -0.397 68.168 68.868 -0.505 0.000 0.937 45 T HN 0.141 nan 8.240 nan 0.000 0.528 46 S N -0.815 114.840 115.700 -0.074 0.000 2.941 46 S HA 0.414 4.884 4.470 0.000 0.000 0.248 46 S C 0.969 175.581 174.600 0.020 0.000 0.962 46 S CA -0.978 57.188 58.200 -0.056 0.000 1.092 46 S CB 0.214 63.376 63.200 -0.062 0.000 1.113 46 S HN 0.313 nan 8.310 nan 0.000 0.512 47 R N 0.241 120.792 120.500 0.084 0.000 2.120 47 R HA 0.075 4.416 4.340 0.000 0.000 0.234 47 R C 1.949 178.377 176.300 0.212 0.000 1.123 47 R CA 1.093 57.289 56.100 0.161 0.000 0.975 47 R CB -0.395 30.061 30.300 0.260 0.000 0.866 47 R HN 0.398 nan 8.270 nan 0.000 0.446 48 L N 0.951 122.282 121.223 0.180 0.000 2.083 48 L HA -0.160 4.180 4.340 0.000 0.000 0.209 48 L C 2.279 179.141 176.870 -0.013 0.000 1.083 48 L CA 2.299 57.214 54.840 0.124 0.000 0.752 48 L CB -0.829 41.193 42.059 -0.061 0.000 0.899 48 L HN 0.286 nan 8.230 nan 0.000 0.433 49 T N -3.718 110.774 114.554 -0.104 0.000 3.023 49 T HA -0.048 4.302 4.350 0.000 0.000 0.266 49 T C 1.928 176.424 174.700 -0.340 0.000 1.093 49 T CA 0.721 62.652 62.100 -0.282 0.000 1.129 49 T CB -0.360 68.317 68.868 -0.318 0.000 0.899 49 T HN 0.183 nan 8.240 nan 0.000 0.491 50 I N 2.237 122.757 120.570 -0.083 0.000 2.286 50 I HA 0.058 4.228 4.170 0.000 0.000 0.245 50 I C 3.102 179.217 176.117 -0.003 0.000 1.104 50 I CA 1.042 62.369 61.300 0.045 0.000 1.397 50 I CB -1.729 36.319 38.000 0.080 0.000 1.072 50 I HN 0.388 nan 8.210 nan 0.000 0.417 51 A N 0.922 123.739 122.820 -0.005 0.000 1.883 51 A HA -0.276 4.044 4.320 0.000 0.000 0.217 51 A C 2.312 179.825 177.584 -0.119 0.000 1.186 51 A CA 1.579 53.603 52.037 -0.022 0.000 0.624 51 A CB -1.150 17.933 19.000 0.140 0.000 0.822 51 A HN 0.391 nan 8.150 nan 0.000 0.444 52 F N -0.040 119.726 119.950 -0.306 0.000 2.069 52 F HA -0.213 4.314 4.527 0.000 0.000 0.298 52 F C 1.999 177.484 175.800 -0.526 0.000 1.113 52 F CA 1.861 59.586 58.000 -0.459 0.000 1.214 52 F CB -0.612 38.013 39.000 -0.626 0.000 0.978 52 F HN 0.251 nan 8.300 nan 0.000 0.474 53 F N 0.260 119.840 119.950 -0.616 0.000 2.161 53 F HA -0.245 4.282 4.527 0.000 0.000 0.300 53 F C 2.587 177.928 175.800 -0.765 0.000 1.089 53 F CA 0.699 58.180 58.000 -0.865 0.000 1.282 53 F CB -0.814 38.020 39.000 -0.278 0.000 1.010 53 F HN 0.167 nan 8.300 nan 0.000 0.485 54 A N 0.282 122.951 122.820 -0.252 0.000 1.874 54 A HA -0.057 4.263 4.320 0.000 0.000 0.214 54 A C 2.123 179.407 177.584 -0.499 0.000 1.189 54 A CA 0.973 52.851 52.037 -0.265 0.000 0.615 54 A CB -0.909 18.093 19.000 0.005 0.000 0.830 54 A HN 0.330 nan 8.150 nan 0.000 0.443 55 L N -0.820 120.154 121.223 -0.416 0.000 2.027 55 L HA -0.135 4.205 4.340 0.000 0.000 0.206 55 L C 2.883 179.473 176.870 -0.467 0.000 1.074 55 L CA 1.566 56.190 54.840 -0.359 0.000 0.745 55 L CB -0.477 41.426 42.059 -0.260 0.000 0.898 55 L HN 0.461 nan 8.230 nan 0.000 0.433 56 S N -0.113 115.151 115.700 -0.727 0.000 2.402 56 S HA -0.105 4.365 4.470 0.000 0.000 0.229 56 S C 1.968 176.286 174.600 -0.469 0.000 1.021 56 S CA 1.216 59.005 58.200 -0.686 0.000 0.974 56 S CB -0.337 62.077 63.200 -1.311 0.000 0.800 56 S HN 0.524 nan 8.310 nan 0.000 0.484 57 G N 1.442 109.808 108.800 -0.723 0.000 2.402 57 G HA2 -0.075 3.885 3.960 0.000 0.000 0.216 57 G HA3 -0.075 3.885 3.960 0.000 0.000 0.216 57 G C 1.400 175.935 174.900 -0.608 0.000 1.162 57 G CA 0.721 45.314 45.100 -0.845 0.000 0.777 57 G HN 0.501 nan 8.290 nan 0.000 0.539 58 L N 0.388 121.278 121.223 -0.554 0.000 2.046 58 L HA -0.074 4.266 4.340 0.000 0.000 0.208 58 L C 2.595 179.398 176.870 -0.112 0.000 1.077 58 L CA 1.422 56.153 54.840 -0.183 0.000 0.747 58 L CB -0.363 41.621 42.059 -0.126 0.000 0.896 58 L HN 0.189 nan 8.230 nan 0.000 0.432 59 D N 0.053 120.357 120.400 -0.160 0.000 2.123 59 D HA -0.263 4.377 4.640 0.000 0.000 0.196 59 D C 2.115 178.379 176.300 -0.060 0.000 0.992 59 D CA 1.375 55.315 54.000 -0.099 0.000 0.833 59 D CB 0.048 40.776 40.800 -0.121 0.000 0.954 59 D HN 0.047 nan 8.370 nan 0.000 0.455 60 M N -0.473 119.081 119.600 -0.076 0.000 2.279 60 M HA 0.063 4.543 4.480 0.000 0.000 0.264 60 M C 1.425 177.732 176.300 0.012 0.000 1.062 60 M CA 1.103 56.378 55.300 -0.043 0.000 1.099 60 M CB 0.034 32.587 32.600 -0.078 0.000 1.394 60 M HN 0.085 nan 8.290 nan 0.000 0.426 61 L N -1.341 119.909 121.223 0.046 0.000 2.640 61 L HA 0.135 4.475 4.340 0.000 0.000 0.230 61 L C 0.114 177.033 176.870 0.082 0.000 1.123 61 L CA -0.223 54.690 54.840 0.122 0.000 0.900 61 L CB -0.220 41.967 42.059 0.213 0.000 1.146 61 L HN 0.197 nan 8.230 nan 0.000 0.484 62 D N 0.726 121.148 120.400 0.037 0.000 2.828 62 D HA -0.191 4.450 4.640 0.000 0.000 0.241 62 D C 0.186 176.504 176.300 0.029 0.000 1.142 62 D CA 0.638 54.653 54.000 0.025 0.000 0.755 62 D CB -0.772 40.047 40.800 0.031 0.000 1.014 62 D HN 0.209 nan 8.370 nan 0.000 0.420 63 S N 0.142 115.855 115.700 0.021 0.000 3.073 63 S HA 0.185 4.655 4.470 0.000 0.000 0.252 63 S C 1.614 176.217 174.600 0.005 0.000 0.953 63 S CA -0.563 57.652 58.200 0.025 0.000 1.105 63 S CB 0.219 63.452 63.200 0.054 0.000 1.070 63 S HN 0.394 nan 8.310 nan 0.000 0.574 64 L N 2.206 123.421 121.223 -0.013 0.000 2.353 64 L HA -0.137 4.203 4.340 0.000 0.000 0.220 64 L C 2.273 179.134 176.870 -0.015 0.000 1.133 64 L CA 1.257 56.081 54.840 -0.027 0.000 0.798 64 L CB -0.320 41.717 42.059 -0.036 0.000 0.922 64 L HN 0.500 nan 8.230 nan 0.000 0.445 65 D N 0.115 120.511 120.400 -0.006 0.000 2.263 65 D HA -0.148 4.492 4.640 0.000 0.000 0.208 65 D C 1.766 178.063 176.300 -0.005 0.000 0.971 65 D CA 1.407 55.404 54.000 -0.004 0.000 0.867 65 D CB -0.387 40.413 40.800 0.000 0.000 0.929 65 D HN 0.401 nan 8.370 nan 0.000 0.492 66 V N -0.594 119.318 119.914 -0.004 0.000 3.592 66 V HA 0.089 4.209 4.120 0.000 0.000 0.272 66 V C 0.815 176.900 176.094 -0.015 0.000 1.228 66 V CA 0.228 62.525 62.300 -0.006 0.000 1.173 66 V CB -1.184 30.641 31.823 0.003 0.000 0.873 66 V HN 0.208 nan 8.190 nan 0.000 0.476 67 V N -2.609 117.295 119.914 -0.018 0.000 3.040 67 V HA 0.603 4.723 4.120 0.000 0.000 0.312 67 V C -0.259 175.825 176.094 -0.017 0.000 1.115 67 V CA -0.948 61.336 62.300 -0.026 0.000 0.998 67 V CB 1.906 33.707 31.823 -0.037 0.000 1.042 67 V HN 0.221 nan 8.190 nan 0.000 0.433 68 N N 2.102 120.792 118.700 -0.016 0.000 2.663 68 N HA 0.224 4.964 4.740 0.000 0.000 0.250 68 N C 0.936 176.454 175.510 0.013 0.000 1.129 68 N CA -0.036 53.014 53.050 -0.001 0.000 0.995 68 N CB 0.644 39.130 38.487 -0.001 0.000 1.324 68 N HN 0.819 nan 8.380 nan 0.000 0.512 69 K N 1.255 121.664 120.400 0.014 0.000 2.077 69 K HA -0.203 4.117 4.320 0.000 0.000 0.213 69 K C 0.765 177.399 176.600 0.056 0.000 1.051 69 K CA 1.621 57.924 56.287 0.026 0.000 0.929 69 K CB 0.153 32.665 32.500 0.020 0.000 0.715 69 K HN 0.531 nan 8.250 nan 0.000 0.451 70 D N 1.036 121.471 120.400 0.058 0.000 2.123 70 D HA -0.158 4.482 4.640 0.000 0.000 0.196 70 D C 1.590 177.957 176.300 0.111 0.000 0.992 70 D CA 1.181 55.231 54.000 0.082 0.000 0.833 70 D CB -0.233 40.605 40.800 0.064 0.000 0.954 70 D HN 0.227 nan 8.370 nan 0.000 0.455 71 D N 0.932 121.386 120.400 0.090 0.000 2.097 71 D HA -0.092 4.548 4.640 0.000 0.000 0.195 71 D C 2.400 178.806 176.300 0.176 0.000 0.989 71 D CA 0.479 54.546 54.000 0.112 0.000 0.827 71 D CB -0.272 40.560 40.800 0.053 0.000 0.966 71 D HN 0.282 nan 8.370 nan 0.000 0.456 72 I N 0.963 121.616 120.570 0.138 0.000 2.226 72 I HA -0.228 3.942 4.170 0.000 0.000 0.245 72 I C 2.488 178.762 176.117 0.263 0.000 1.100 72 I CA 0.701 62.120 61.300 0.200 0.000 1.374 72 I CB -0.186 37.874 38.000 0.100 0.000 1.057 72 I HN -0.037 nan 8.210 nan 0.000 0.413 73 I N 0.501 121.181 120.570 0.184 0.000 2.264 73 I HA -0.261 3.909 4.170 0.000 0.000 0.248 73 I C 2.506 178.789 176.117 0.276 0.000 1.111 73 I CA 1.225 62.633 61.300 0.180 0.000 1.382 73 I CB -0.409 37.703 38.000 0.188 0.000 1.060 73 I HN 0.269 nan 8.210 nan 0.000 0.418 74 E N -0.148 120.233 120.200 0.303 0.000 2.107 74 E HA -0.243 4.107 4.350 0.000 0.000 0.191 74 E C 1.716 178.522 176.600 0.343 0.000 0.982 74 E CA 1.074 57.674 56.400 0.333 0.000 0.809 74 E CB -0.411 29.489 29.700 0.334 0.000 0.756 74 E HN 0.609 nan 8.360 nan 0.000 0.459 75 W N 1.886 123.316 121.300 0.217 0.000 2.355 75 W HA -0.122 4.538 4.660 0.000 0.000 0.309 75 W C 1.984 178.564 176.519 0.102 0.000 1.206 75 W CA 1.379 58.853 57.345 0.215 0.000 1.284 75 W CB -0.488 29.070 29.460 0.163 0.000 1.145 75 W HN -0.071 nan 8.180 nan 0.000 0.502 76 I N -0.520 120.037 120.570 -0.022 0.000 2.163 76 I HA -0.382 3.788 4.170 0.000 0.000 0.243 76 I C 2.148 178.152 176.117 -0.187 0.000 1.085 76 I CA 1.564 62.698 61.300 -0.276 0.000 1.347 76 I CB -0.925 36.965 38.000 -0.183 0.000 1.044 76 I HN -0.062 nan 8.210 nan 0.000 0.408 77 Y N 1.105 121.393 120.300 -0.021 0.000 2.403 77 Y HA -0.207 4.343 4.550 0.000 0.000 0.291 77 Y C 2.910 178.656 175.900 -0.256 0.000 1.143 77 Y CA 1.348 59.412 58.100 -0.060 0.000 1.257 77 Y CB -0.611 37.825 38.460 -0.038 0.000 0.984 77 Y HN 0.281 nan 8.280 nan 0.000 0.550 78 S N -1.067 114.488 115.700 -0.242 0.000 2.522 78 S HA -0.049 4.421 4.470 0.000 0.000 0.227 78 S C 1.518 175.882 174.600 -0.392 0.000 0.986 78 S CA 0.597 58.508 58.200 -0.481 0.000 0.929 78 S CB -0.611 62.066 63.200 -0.871 0.000 0.769 78 S HN 0.484 nan 8.310 nan 0.000 0.529 79 L N 0.490 121.495 121.223 -0.364 0.000 2.567 79 L HA 0.271 4.611 4.340 0.000 0.000 0.225 79 L C 1.317 177.957 176.870 -0.384 0.000 1.119 79 L CA -0.024 54.625 54.840 -0.318 0.000 0.871 79 L CB -0.209 41.664 42.059 -0.309 0.000 1.036 79 L HN 0.402 nan 8.230 nan 0.000 0.459 80 Q N 1.381 120.819 119.800 -0.603 0.000 2.304 80 Q HA 0.175 4.515 4.340 0.000 0.000 0.260 80 Q C -0.717 174.963 176.000 -0.535 0.000 0.965 80 Q CA -0.207 54.984 55.803 -1.019 0.000 0.898 80 Q CB 1.385 29.509 28.738 -1.023 0.000 1.196 80 Q HN -0.023 nan 8.270 nan 0.000 0.402 81 V N 6.973 126.614 119.914 -0.456 0.000 2.339 81 V HA 0.181 4.301 4.120 0.000 0.000 0.261 81 V C 0.163 176.118 176.094 -0.231 0.000 1.058 81 V CA -0.182 61.959 62.300 -0.266 0.000 0.897 81 V CB 0.188 31.899 31.823 -0.185 0.000 1.052 81 V HN 0.730 nan 8.190 nan 0.000 0.480 82 L N 7.926 129.032 121.223 -0.196 0.000 2.399 82 L HA 0.492 4.832 4.340 0.000 0.000 0.266 82 L C -1.873 174.931 176.870 -0.110 0.000 1.114 82 L CA -1.839 52.911 54.840 -0.151 0.000 0.804 82 L CB 1.427 43.401 42.059 -0.140 0.000 1.146 82 L HN 0.379 nan 8.230 nan 0.000 0.451 83 P HA 0.075 nan 4.420 nan 0.000 0.271 83 P C -0.496 176.765 177.300 -0.065 0.000 1.218 83 P CA -0.366 62.691 63.100 -0.072 0.000 0.780 83 P CB 0.605 32.267 31.700 -0.063 0.000 0.901 84 T N -1.955 112.565 114.554 -0.056 0.000 2.726 84 T HA 0.262 4.612 4.350 0.000 0.000 0.294 84 T C 1.741 176.414 174.700 -0.045 0.000 1.013 84 T CA 0.283 62.353 62.100 -0.049 0.000 0.996 84 T CB -0.318 68.524 68.868 -0.043 0.000 1.016 84 T HN 0.442 nan 8.240 nan 0.000 0.529 85 E N 1.033 121.208 120.200 -0.041 0.000 2.086 85 E HA -0.238 4.112 4.350 0.000 0.000 0.200 85 E C 1.554 178.133 176.600 -0.035 0.000 1.012 85 E CA 1.907 58.284 56.400 -0.037 0.000 0.812 85 E CB -1.407 28.274 29.700 -0.033 0.000 0.743 85 E HN 0.968 nan 8.360 nan 0.000 0.453 86 D N -0.455 119.925 120.400 -0.034 0.000 2.363 86 D HA -0.048 4.593 4.640 0.000 0.000 0.226 86 D C 0.296 176.575 176.300 -0.034 0.000 1.020 86 D CA 0.346 54.327 54.000 -0.032 0.000 0.892 86 D CB -0.567 40.214 40.800 -0.031 0.000 0.900 86 D HN 0.511 nan 8.370 nan 0.000 0.531 87 R N 0.076 120.553 120.500 -0.038 0.000 3.387 87 R HA -0.169 4.171 4.340 0.000 0.000 0.254 87 R C 0.466 176.743 176.300 -0.038 0.000 1.006 87 R CA 0.887 56.963 56.100 -0.040 0.000 0.677 87 R CB -2.819 27.458 30.300 -0.039 0.000 1.063 87 R HN 0.448 nan 8.270 nan 0.000 0.453 88 S N -0.285 115.392 115.700 -0.039 0.000 2.577 88 S HA 0.008 4.478 4.470 0.000 0.000 0.219 88 S C 0.875 175.450 174.600 -0.041 0.000 0.962 88 S CA 0.034 58.211 58.200 -0.038 0.000 0.921 88 S CB 0.181 63.359 63.200 -0.037 0.000 0.789 88 S HN 0.552 nan 8.310 nan 0.000 0.497 89 N N 1.103 119.776 118.700 -0.044 0.000 2.365 89 N HA 0.216 4.956 4.740 0.000 0.000 0.257 89 N C 0.786 176.267 175.510 -0.047 0.000 1.287 89 N CA -0.409 52.613 53.050 -0.047 0.000 0.882 89 N CB -0.464 37.993 38.487 -0.050 0.000 1.250 89 N HN 0.313 nan 8.380 nan 0.000 0.507 90 L N 0.237 121.434 121.223 -0.043 0.000 2.042 90 L HA -0.123 4.217 4.340 0.000 0.000 0.210 90 L C 0.960 177.808 176.870 -0.036 0.000 1.076 90 L CA 1.364 56.179 54.840 -0.041 0.000 0.749 90 L CB -0.239 41.798 42.059 -0.036 0.000 0.893 90 L HN 0.093 nan 8.230 nan 0.000 0.432 91 D N 0.150 120.530 120.400 -0.033 0.000 2.403 91 D HA -0.099 4.541 4.640 0.000 0.000 0.227 91 D C 1.399 177.681 176.300 -0.030 0.000 0.995 91 D CA 0.808 54.791 54.000 -0.028 0.000 0.928 91 D CB 0.065 40.848 40.800 -0.028 0.000 0.887 91 D HN 0.426 nan 8.370 nan 0.000 0.529 92 R N -0.841 119.637 120.500 -0.038 0.000 2.572 92 R HA 0.218 4.558 4.340 0.000 0.000 0.370 92 R C 0.052 176.323 176.300 -0.049 0.000 1.005 92 R CA -0.260 55.816 56.100 -0.040 0.000 1.146 92 R CB 0.371 30.645 30.300 -0.043 0.000 1.390 92 R HN 0.005 nan 8.270 nan 0.000 0.553 93 C N 0.761 120.030 119.300 -0.052 0.000 2.520 93 C HA 0.802 5.262 4.460 0.000 0.000 0.376 93 C C 1.401 176.362 174.990 -0.048 0.000 1.268 93 C CA 0.394 59.370 59.018 -0.071 0.000 2.414 93 C CB 1.030 28.725 27.740 -0.074 0.000 2.521 93 C HN 0.797 nan 8.230 nan 0.000 0.618 94 G N 0.611 109.365 108.800 -0.078 0.000 2.366 94 G HA2 0.261 4.221 3.960 0.000 0.000 0.190 94 G HA3 0.261 4.221 3.960 0.000 0.000 0.190 94 G C -1.641 173.221 174.900 -0.063 0.000 1.299 94 G CA -0.501 44.623 45.100 0.040 0.000 1.056 94 G HN 0.426 nan 8.290 nan 0.000 0.468 95 F N 1.268 121.176 119.950 -0.071 0.000 2.577 95 F HA 0.767 5.294 4.527 0.000 0.000 0.318 95 F C 0.834 176.591 175.800 -0.071 0.000 1.065 95 F CA -0.726 57.213 58.000 -0.101 0.000 0.929 95 F CB 2.138 41.051 39.000 -0.144 0.000 1.237 95 F HN 0.407 nan 8.300 nan 0.000 0.468 96 R N 0.136 120.668 120.500 0.053 0.000 2.532 96 R HA 0.480 4.821 4.340 0.000 0.000 0.272 96 R C 1.009 177.334 176.300 0.041 0.000 1.032 96 R CA -0.305 55.824 56.100 0.048 0.000 1.089 96 R CB 0.651 30.939 30.300 -0.020 0.000 1.098 96 R HN 0.912 nan 8.270 nan 0.000 0.526 97 G N -0.150 108.694 108.800 0.074 0.000 2.511 97 G HA2 -0.086 3.874 3.960 0.000 0.000 0.217 97 G HA3 -0.086 3.874 3.960 0.000 0.000 0.217 97 G C 0.293 175.235 174.900 0.069 0.000 1.133 97 G CA 0.851 45.960 45.100 0.015 0.000 0.792 97 G HN 0.633 nan 8.290 nan 0.000 0.539 98 S N -1.870 113.922 115.700 0.153 0.000 2.714 98 S HA 0.352 4.822 4.470 0.000 0.000 0.280 98 S C 0.315 175.027 174.600 0.187 0.000 1.200 98 S CA 0.498 58.821 58.200 0.206 0.000 0.900 98 S CB 0.709 64.087 63.200 0.297 0.000 1.235 98 S HN 0.501 nan 8.310 nan 0.000 0.512 99 S N 0.180 116.002 115.700 0.203 0.000 2.583 99 S HA 0.153 4.623 4.470 0.000 0.000 0.239 99 S C 1.244 175.877 174.600 0.055 0.000 0.966 99 S CA 0.142 58.393 58.200 0.084 0.000 0.973 99 S CB -1.236 62.046 63.200 0.137 0.000 0.794 99 S HN 1.031 nan 8.310 nan 0.000 0.463 100 Y N 0.688 121.014 120.300 0.044 0.000 2.538 100 Y HA 0.094 4.644 4.550 0.000 0.000 0.287 100 Y C 1.351 177.264 175.900 0.022 0.000 1.157 100 Y CA 0.166 58.289 58.100 0.040 0.000 1.338 100 Y CB -0.765 37.717 38.460 0.037 0.000 0.970 100 Y HN 0.321 nan 8.280 nan 0.000 0.564 101 L N 0.350 121.211 121.223 -0.603 0.000 2.492 101 L HA 0.174 4.515 4.340 0.000 0.000 0.223 101 L C 1.856 178.634 176.870 -0.153 0.000 1.132 101 L CA 0.939 55.507 54.840 -0.453 0.000 0.850 101 L CB -0.569 41.105 42.059 -0.642 0.000 0.966 101 L HN 0.646 nan 8.230 nan 0.000 0.454 102 G N 0.783 109.532 108.800 -0.085 0.000 2.141 102 G HA2 -0.267 3.693 3.960 0.000 0.000 0.242 102 G HA3 -0.267 3.693 3.960 0.000 0.000 0.242 102 G C 0.261 175.172 174.900 0.018 0.000 0.982 102 G CA -0.263 44.840 45.100 0.005 0.000 0.662 102 G HN 0.271 nan 8.290 nan 0.000 0.527 103 I N 2.891 123.445 120.570 -0.027 0.000 2.556 103 I HA 0.196 4.366 4.170 0.000 0.000 0.284 103 I C -0.760 175.370 176.117 0.022 0.000 1.114 103 I CA -1.590 59.707 61.300 -0.005 0.000 1.418 103 I CB 0.569 38.526 38.000 -0.070 0.000 1.394 103 I HN 0.025 nan 8.210 nan 0.000 0.552 104 P HA -0.086 nan 4.420 nan 0.000 0.265 104 P C -0.437 176.921 177.300 0.097 0.000 1.193 104 P CA -0.086 63.062 63.100 0.080 0.000 0.765 104 P CB 0.353 32.090 31.700 0.061 0.000 0.823 105 F N 3.442 123.399 119.950 0.010 0.000 2.612 105 F HA 0.005 4.532 4.527 0.000 0.000 0.389 105 F C 0.631 176.434 175.800 0.005 0.000 1.055 105 F CA 0.996 59.006 58.000 0.016 0.000 1.232 105 F CB -0.000 39.024 39.000 0.040 0.000 1.044 105 F HN 0.387 nan 8.300 nan 0.000 0.560 106 N N 7.032 125.418 118.700 -0.524 0.000 2.932 106 N HA 0.242 4.982 4.740 0.000 0.000 0.242 106 N C -2.908 172.337 175.510 -0.442 0.000 1.351 106 N CA -1.471 51.380 53.050 -0.331 0.000 0.785 106 N CB 1.129 39.517 38.487 -0.165 0.000 1.501 106 N HN 0.137 nan 8.380 nan 0.000 0.584 107 P HA 0.071 nan 4.420 nan 0.000 0.235 107 P C -0.676 176.533 177.300 -0.151 0.000 1.670 107 P CA 0.258 63.208 63.100 -0.250 0.000 1.017 107 P CB -0.560 31.094 31.700 -0.077 0.000 1.945 108 S N -0.953 114.648 115.700 -0.164 0.000 3.559 108 S HA -0.220 4.250 4.470 0.000 0.000 0.369 108 S C 1.270 175.769 174.600 -0.168 0.000 0.987 108 S CA 1.570 59.673 58.200 -0.161 0.000 1.187 108 S CB -1.528 61.582 63.200 -0.151 0.000 0.914 108 S HN 0.766 nan 8.310 nan 0.000 0.480 109 K N 0.281 120.602 120.400 -0.132 0.000 2.467 109 K HA 0.541 4.861 4.320 0.000 0.000 0.231 109 K C 0.772 177.322 176.600 -0.084 0.000 1.065 109 K CA 0.994 57.222 56.287 -0.099 0.000 1.004 109 K CB -1.293 31.168 32.500 -0.065 0.000 1.309 109 K HN 0.923 nan 8.250 nan 0.000 0.462 110 N N 2.369 121.028 118.700 -0.068 0.000 2.288 110 N HA 0.355 5.095 4.740 0.000 0.000 0.237 110 N C -1.580 173.888 175.510 -0.070 0.000 1.311 110 N CA -0.534 52.481 53.050 -0.058 0.000 0.909 110 N CB -0.599 37.862 38.487 -0.043 0.000 1.167 110 N HN 0.586 nan 8.380 nan 0.000 0.476 111 P HA 0.269 nan 4.420 nan 0.000 0.286 111 P C 0.340 177.598 177.300 -0.070 0.000 1.293 111 P CA -0.053 63.008 63.100 -0.065 0.000 0.770 111 P CB -0.197 31.471 31.700 -0.053 0.000 1.206 112 G N -1.320 107.437 108.800 -0.072 0.000 2.406 112 G HA2 0.486 4.446 3.960 0.000 0.000 0.251 112 G HA3 0.486 4.446 3.960 0.000 0.000 0.251 112 G C 0.077 174.946 174.900 -0.052 0.000 1.271 112 G CA 0.066 45.123 45.100 -0.072 0.000 0.859 112 G HN 0.714 nan 8.290 nan 0.000 0.540 113 T N 0.614 115.141 114.554 -0.044 0.000 2.781 113 T HA 0.697 5.047 4.350 0.000 0.000 0.305 113 T C 0.738 175.436 174.700 -0.002 0.000 1.001 113 T CA 0.138 62.225 62.100 -0.022 0.000 0.950 113 T CB 0.300 69.160 68.868 -0.013 0.000 0.955 113 T HN 1.308 nan 8.240 nan 0.000 0.471 114 A N 3.393 126.208 122.820 -0.009 0.000 2.603 114 A HA 0.416 4.736 4.320 0.000 0.000 0.235 114 A C 0.272 177.882 177.584 0.042 0.000 1.035 114 A CA 0.434 52.469 52.037 -0.002 0.000 0.755 114 A CB -0.186 18.797 19.000 -0.028 0.000 0.954 114 A HN 1.019 nan 8.150 nan 0.000 0.511 115 H N 3.067 122.101 119.070 -0.061 0.000 3.099 115 H HA 0.305 4.861 4.556 0.000 0.000 0.342 115 H C -2.431 172.848 175.328 -0.082 0.000 1.054 115 H CA -1.349 54.671 56.048 -0.047 0.000 1.328 115 H CB 1.772 31.512 29.762 -0.036 0.000 1.876 115 H HN 0.355 nan 8.280 nan 0.000 0.495 116 P HA -0.147 nan 4.420 nan 0.000 0.217 116 P C 0.082 177.136 177.300 -0.411 0.000 1.151 116 P CA 1.609 64.562 63.100 -0.244 0.000 0.849 116 P CB 0.088 31.615 31.700 -0.289 0.000 0.787 117 Y N -2.639 117.883 120.300 0.370 0.000 2.682 117 Y HA 0.274 4.824 4.550 0.000 0.000 0.251 117 Y C 0.239 176.124 175.900 -0.026 0.000 1.172 117 Y CA -0.957 57.230 58.100 0.145 0.000 1.186 117 Y CB -0.016 38.527 38.460 0.139 0.000 1.216 117 Y HN -0.146 nan 8.280 nan 0.000 0.540 118 D N 1.436 121.835 120.400 -0.003 0.000 2.249 118 D HA 0.464 5.104 4.640 0.000 0.000 0.246 118 D C -0.161 176.098 176.300 -0.070 0.000 1.114 118 D CA 0.153 54.056 54.000 -0.162 0.000 0.854 118 D CB 0.827 41.468 40.800 -0.264 0.000 1.132 118 D HN 0.157 nan 8.370 nan 0.000 0.461 119 S N 1.583 117.251 115.700 -0.053 0.000 2.611 119 S HA 0.747 5.217 4.470 0.000 0.000 0.268 119 S C 0.101 174.695 174.600 -0.010 0.000 1.156 119 S CA -0.772 57.408 58.200 -0.032 0.000 0.817 119 S CB 0.789 63.984 63.200 -0.009 0.000 1.122 119 S HN 0.481 nan 8.310 nan 0.000 0.466 120 G N -0.061 108.734 108.800 -0.009 0.000 2.580 120 G HA2 0.522 4.482 3.960 0.000 0.000 0.278 120 G HA3 0.522 4.482 3.960 0.000 0.000 0.278 120 G C -0.869 174.075 174.900 0.072 0.000 1.212 120 G CA -0.301 44.819 45.100 0.034 0.000 0.939 120 G HN 0.889 nan 8.290 nan 0.000 0.513 121 H N 0.449 119.516 119.070 -0.005 0.000 2.744 121 H HA 0.223 4.779 4.556 0.000 0.000 0.339 121 H C 1.022 176.308 175.328 -0.070 0.000 1.004 121 H CA -0.706 55.313 56.048 -0.050 0.000 1.257 121 H CB 1.808 31.557 29.762 -0.021 0.000 1.552 121 H HN 0.382 nan 8.280 nan 0.000 0.522 122 I N 4.007 124.433 120.570 -0.239 0.000 2.185 122 I HA -0.342 3.828 4.170 0.000 0.000 0.246 122 I C 1.934 178.093 176.117 0.070 0.000 1.088 122 I CA 1.981 63.197 61.300 -0.139 0.000 1.347 122 I CB -0.056 37.750 38.000 -0.324 0.000 1.041 122 I HN 0.706 nan 8.210 nan 0.000 0.415 123 A N -0.200 122.790 122.820 0.284 0.000 2.066 123 A HA -0.137 4.183 4.320 0.000 0.000 0.218 123 A C 2.108 179.784 177.584 0.153 0.000 1.157 123 A CA 1.148 53.386 52.037 0.334 0.000 0.670 123 A CB -0.281 18.976 19.000 0.429 0.000 0.804 123 A HN 0.427 nan 8.150 nan 0.000 0.453 124 M N -0.868 118.817 119.600 0.142 0.000 2.287 124 M HA -0.006 4.474 4.480 0.000 0.000 0.266 124 M C 2.038 178.289 176.300 -0.081 0.000 1.079 124 M CA 1.556 56.846 55.300 -0.017 0.000 1.146 124 M CB -1.917 30.701 32.600 0.029 0.000 1.374 124 M HN 0.329 nan 8.290 nan 0.000 0.435 125 T N 0.454 115.023 114.554 0.024 0.000 2.746 125 T HA -0.172 4.178 4.350 0.000 0.000 0.267 125 T C 1.702 176.287 174.700 -0.192 0.000 1.039 125 T CA 1.486 63.570 62.100 -0.026 0.000 1.142 125 T CB -0.472 68.451 68.868 0.091 0.000 0.866 125 T HN 0.356 nan 8.240 nan 0.000 0.444 126 Y N 2.996 123.169 120.300 -0.211 0.000 2.089 126 Y HA -0.204 4.346 4.550 0.000 0.000 0.282 126 Y C 2.711 178.404 175.900 -0.346 0.000 1.139 126 Y CA 1.934 59.878 58.100 -0.260 0.000 1.123 126 Y CB -1.258 37.072 38.460 -0.217 0.000 0.980 126 Y HN 0.297 nan 8.280 nan 0.000 0.493 127 T N -2.001 112.002 114.554 -0.918 0.000 2.833 127 T HA -0.043 4.307 4.350 0.000 0.000 0.269 127 T C 2.206 176.535 174.700 -0.619 0.000 1.054 127 T CA 1.100 62.578 62.100 -1.037 0.000 1.135 127 T CB -1.369 67.027 68.868 -0.787 0.000 0.869 127 T HN 0.443 nan 8.240 nan 0.000 0.466 128 G N 1.995 110.432 108.800 -0.604 0.000 2.453 128 G HA2 -0.056 3.904 3.960 0.000 0.000 0.215 128 G HA3 -0.056 3.904 3.960 0.000 0.000 0.215 128 G C 1.499 175.958 174.900 -0.736 0.000 1.201 128 G CA 0.773 45.417 45.100 -0.759 0.000 0.784 128 G HN 0.506 nan 8.290 nan 0.000 0.545 129 L N 0.580 121.370 121.223 -0.722 0.000 2.042 129 L HA -0.129 4.211 4.340 0.000 0.000 0.210 129 L C 3.114 179.818 176.870 -0.276 0.000 1.076 129 L CA 1.406 55.989 54.840 -0.428 0.000 0.749 129 L CB -0.540 41.366 42.059 -0.255 0.000 0.893 129 L HN 0.356 nan 8.230 nan 0.000 0.432 130 S N -0.914 114.601 115.700 -0.308 0.000 2.370 130 S HA -0.233 4.237 4.470 0.000 0.000 0.226 130 S C 2.177 176.712 174.600 -0.109 0.000 1.033 130 S CA 1.671 59.754 58.200 -0.194 0.000 1.011 130 S CB -0.326 62.648 63.200 -0.377 0.000 0.852 130 S HN 0.506 nan 8.310 nan 0.000 0.457 131 C N 1.003 120.212 119.300 -0.151 0.000 2.429 131 C HA 0.063 4.523 4.460 0.000 0.000 0.277 131 C C 2.534 177.453 174.990 -0.118 0.000 1.262 131 C CA 0.619 59.575 59.018 -0.104 0.000 1.733 131 C CB -1.573 26.102 27.740 -0.109 0.000 2.010 131 C HN 0.592 nan 8.230 nan 0.000 0.483 132 L N 0.387 121.503 121.223 -0.178 0.000 2.012 132 L HA -0.202 4.138 4.340 0.000 0.000 0.210 132 L C 2.400 179.230 176.870 -0.067 0.000 1.073 132 L CA 1.688 56.444 54.840 -0.140 0.000 0.748 132 L CB -0.575 41.361 42.059 -0.206 0.000 0.891 132 L HN 0.363 nan 8.230 nan 0.000 0.431 133 I N -0.226 120.302 120.570 -0.071 0.000 2.226 133 I HA -0.326 3.844 4.170 0.000 0.000 0.245 133 I C 2.433 178.521 176.117 -0.048 0.000 1.100 133 I CA 1.513 62.781 61.300 -0.053 0.000 1.374 133 I CB -0.245 37.721 38.000 -0.057 0.000 1.057 133 I HN 0.195 nan 8.210 nan 0.000 0.413 134 I N 0.510 121.049 120.570 -0.052 0.000 2.264 134 I HA -0.290 3.880 4.170 0.000 0.000 0.248 134 I C 2.140 178.227 176.117 -0.051 0.000 1.111 134 I CA 1.470 62.737 61.300 -0.056 0.000 1.382 134 I CB -0.269 37.679 38.000 -0.087 0.000 1.060 134 I HN 0.227 nan 8.210 nan 0.000 0.418 135 L N 0.357 121.554 121.223 -0.043 0.000 2.610 135 L HA 0.095 4.436 4.340 0.000 0.000 0.232 135 L C 1.649 178.517 176.870 -0.005 0.000 1.149 135 L CA 0.693 55.520 54.840 -0.022 0.000 0.872 135 L CB -0.403 41.651 42.059 -0.009 0.000 0.992 135 L HN 0.541 nan 8.230 nan 0.000 0.447 136 G N -0.665 108.129 108.800 -0.010 0.000 2.195 136 G HA2 -0.269 3.691 3.960 0.000 0.000 0.246 136 G HA3 -0.269 3.691 3.960 0.000 0.000 0.246 136 G C 0.259 175.171 174.900 0.019 0.000 0.984 136 G CA 0.133 45.232 45.100 -0.002 0.000 0.633 136 G HN 0.385 nan 8.290 nan 0.000 0.525 137 D N 0.996 121.422 120.400 0.042 0.000 2.378 137 D HA 0.259 4.899 4.640 0.000 0.000 0.238 137 D C 1.208 177.559 176.300 0.084 0.000 1.180 137 D CA 0.795 54.852 54.000 0.095 0.000 0.895 137 D CB 0.648 41.540 40.800 0.153 0.000 1.192 137 D HN 0.355 nan 8.370 nan 0.000 0.438 138 D N 0.738 121.214 120.400 0.127 0.000 2.369 138 D HA 0.033 4.673 4.640 0.000 0.000 0.211 138 D C 1.029 177.487 176.300 0.264 0.000 1.077 138 D CA -0.295 53.785 54.000 0.134 0.000 0.842 138 D CB 0.017 40.892 40.800 0.125 0.000 0.947 138 D HN 0.234 nan 8.370 nan 0.000 0.509 139 L N 0.280 121.676 121.223 0.289 0.000 4.696 139 L HA -0.286 4.054 4.340 0.000 0.000 0.425 139 L C 1.738 178.793 176.870 0.307 0.000 1.115 139 L CA 1.001 56.057 54.840 0.359 0.000 0.996 139 L CB -2.916 39.393 42.059 0.417 0.000 2.077 139 L HN 0.329 nan 8.230 nan 0.000 0.792 140 S N -1.088 114.751 115.700 0.231 0.000 2.419 140 S HA -0.120 4.350 4.470 0.000 0.000 0.233 140 S C 1.656 176.276 174.600 0.033 0.000 1.016 140 S CA 1.259 59.530 58.200 0.119 0.000 0.974 140 S CB -0.249 63.001 63.200 0.084 0.000 0.786 140 S HN 0.672 nan 8.310 nan 0.000 0.492 141 R N 0.750 121.246 120.500 -0.006 0.000 2.310 141 R HA 0.296 4.636 4.340 0.000 0.000 0.202 141 R C -0.511 175.820 176.300 0.053 0.000 0.933 141 R CA -0.035 55.957 56.100 -0.180 0.000 1.054 141 R CB 0.019 29.845 30.300 -0.789 0.000 0.985 141 R HN 0.261 nan 8.270 nan 0.000 0.489 142 V N 2.161 122.211 119.914 0.226 0.000 2.406 142 V HA 0.006 4.126 4.120 0.000 0.000 0.272 142 V C 0.230 176.371 176.094 0.078 0.000 1.043 142 V CA -0.629 61.821 62.300 0.250 0.000 0.915 142 V CB 1.362 33.363 31.823 0.297 0.000 0.988 142 V HN 0.091 nan 8.190 nan 0.000 0.466 143 D N 5.026 125.443 120.400 0.028 0.000 2.498 143 D HA 0.076 4.716 4.640 0.000 0.000 0.229 143 D C 1.305 177.591 176.300 -0.025 0.000 1.188 143 D CA 0.029 54.012 54.000 -0.028 0.000 1.028 143 D CB 0.444 41.212 40.800 -0.054 0.000 1.087 143 D HN 0.520 nan 8.370 nan 0.000 0.510 144 K N 1.507 121.880 120.400 -0.046 0.000 2.044 144 K HA -0.185 4.136 4.320 0.000 0.000 0.210 144 K C 1.469 178.029 176.600 -0.067 0.000 1.049 144 K CA 0.961 57.208 56.287 -0.066 0.000 0.927 144 K CB 0.226 32.632 32.500 -0.156 0.000 0.713 144 K HN 0.340 nan 8.250 nan 0.000 0.443 145 E N 0.469 120.624 120.200 -0.076 0.000 2.153 145 E HA -0.143 4.207 4.350 0.000 0.000 0.194 145 E C 2.015 178.586 176.600 -0.047 0.000 0.988 145 E CA 1.106 57.468 56.400 -0.064 0.000 0.811 145 E CB -0.171 29.489 29.700 -0.065 0.000 0.746 145 E HN 0.347 nan 8.360 nan 0.000 0.466 146 A N 0.649 123.441 122.820 -0.046 0.000 1.898 146 A HA -0.156 4.164 4.320 0.000 0.000 0.216 146 A C 2.621 180.187 177.584 -0.030 0.000 1.181 146 A CA 1.252 53.263 52.037 -0.043 0.000 0.620 146 A CB -0.836 18.131 19.000 -0.055 0.000 0.819 146 A HN 0.335 nan 8.150 nan 0.000 0.442 147 C N -0.574 118.716 119.300 -0.016 0.000 2.429 147 C HA -0.062 4.398 4.460 0.000 0.000 0.277 147 C C 2.634 177.619 174.990 -0.008 0.000 1.262 147 C CA 1.028 60.051 59.018 0.007 0.000 1.733 147 C CB -1.509 26.261 27.740 0.049 0.000 2.010 147 C HN 0.619 nan 8.230 nan 0.000 0.483 148 L N 1.004 122.213 121.223 -0.023 0.000 2.093 148 L HA -0.128 4.212 4.340 0.000 0.000 0.208 148 L C 2.871 179.738 176.870 -0.005 0.000 1.085 148 L CA 1.481 56.306 54.840 -0.024 0.000 0.755 148 L CB -0.799 41.236 42.059 -0.039 0.000 0.904 148 L HN 0.339 nan 8.230 nan 0.000 0.435 149 A N 0.482 123.294 122.820 -0.012 0.000 1.898 149 A HA -0.103 4.217 4.320 0.000 0.000 0.216 149 A C 2.421 180.004 177.584 -0.002 0.000 1.181 149 A CA 1.684 53.715 52.037 -0.009 0.000 0.620 149 A CB -1.194 17.794 19.000 -0.021 0.000 0.819 149 A HN 0.422 nan 8.150 nan 0.000 0.442 150 G N -0.477 108.320 108.800 -0.006 0.000 2.422 150 G HA2 -0.152 3.808 3.960 0.000 0.000 0.218 150 G HA3 -0.152 3.808 3.960 0.000 0.000 0.218 150 G C 1.581 176.492 174.900 0.019 0.000 1.146 150 G CA 0.895 45.992 45.100 -0.004 0.000 0.769 150 G HN 0.404 nan 8.290 nan 0.000 0.547 151 L N -0.176 121.065 121.223 0.030 0.000 1.994 151 L HA -0.071 4.269 4.340 0.000 0.000 0.208 151 L C 3.239 180.213 176.870 0.173 0.000 1.071 151 L CA 1.287 56.173 54.840 0.077 0.000 0.745 151 L CB -0.287 41.789 42.059 0.027 0.000 0.892 151 L HN 0.198 nan 8.230 nan 0.000 0.431 152 R N -0.479 120.092 120.500 0.117 0.000 2.103 152 R HA -0.221 4.119 4.340 0.000 0.000 0.242 152 R C 2.173 178.497 176.300 0.041 0.000 1.142 152 R CA 1.503 57.661 56.100 0.097 0.000 0.960 152 R CB -0.534 29.795 30.300 0.048 0.000 0.858 152 R HN 0.450 nan 8.270 nan 0.000 0.439 153 A N 0.785 123.620 122.820 0.025 0.000 2.070 153 A HA -0.097 4.223 4.320 0.000 0.000 0.220 153 A C 2.012 179.588 177.584 -0.014 0.000 1.159 153 A CA 1.079 53.113 52.037 -0.005 0.000 0.656 153 A CB -0.323 18.672 19.000 -0.009 0.000 0.800 153 A HN 0.209 nan 8.150 nan 0.000 0.453 154 L N -1.106 120.137 121.223 0.034 0.000 2.446 154 L HA 0.038 4.378 4.340 0.000 0.000 0.219 154 L C 1.405 178.212 176.870 -0.105 0.000 1.116 154 L CA 0.024 54.887 54.840 0.039 0.000 0.844 154 L CB -0.212 41.941 42.059 0.158 0.000 0.970 154 L HN 0.491 nan 8.230 nan 0.000 0.457 155 Q N 1.441 121.047 119.800 -0.324 0.000 2.304 155 Q HA 0.298 4.638 4.340 0.000 0.000 0.260 155 Q C -0.533 175.212 176.000 -0.425 0.000 0.965 155 Q CA -0.079 55.222 55.803 -0.836 0.000 0.898 155 Q CB 0.873 29.029 28.738 -0.970 0.000 1.196 155 Q HN 0.238 nan 8.270 nan 0.000 0.402 156 L N 2.507 123.489 121.223 -0.402 0.000 2.448 156 L HA 0.312 4.652 4.340 0.000 0.000 0.258 156 L C 1.845 178.609 176.870 -0.177 0.000 1.104 156 L CA 0.041 54.750 54.840 -0.218 0.000 0.800 156 L CB 0.291 42.252 42.059 -0.163 0.000 1.241 156 L HN 0.888 nan 8.230 nan 0.000 0.472 157 E N 0.822 120.962 120.200 -0.101 0.000 2.085 157 E HA -0.267 4.083 4.350 0.000 0.000 0.194 157 E C 1.341 177.914 176.600 -0.045 0.000 0.994 157 E CA 1.715 58.077 56.400 -0.064 0.000 0.801 157 E CB -0.919 28.761 29.700 -0.033 0.000 0.743 157 E HN 0.894 nan 8.360 nan 0.000 0.453 158 D N -1.810 118.575 120.400 -0.026 0.000 2.378 158 D HA 0.212 4.852 4.640 0.000 0.000 0.227 158 D C 1.506 177.842 176.300 0.059 0.000 1.012 158 D CA 1.308 55.339 54.000 0.051 0.000 0.905 158 D CB -0.063 40.819 40.800 0.137 0.000 0.895 158 D HN 0.927 nan 8.370 nan 0.000 0.532 159 G N -0.321 108.425 108.800 -0.090 0.000 2.232 159 G HA2 -0.284 3.676 3.960 0.000 0.000 0.226 159 G HA3 -0.284 3.676 3.960 0.000 0.000 0.226 159 G C 0.537 175.253 174.900 -0.306 0.000 0.996 159 G CA 0.416 45.446 45.100 -0.118 0.000 0.626 159 G HN 0.836 nan 8.290 nan 0.000 0.509 160 S N -0.156 115.214 115.700 -0.550 0.000 2.661 160 S HA 0.817 5.287 4.470 0.000 0.000 0.265 160 S C -0.161 174.175 174.600 -0.441 0.000 1.225 160 S CA -0.334 57.473 58.200 -0.654 0.000 0.986 160 S CB 1.257 63.742 63.200 -1.191 0.000 1.008 160 S HN 0.544 nan 8.310 nan 0.000 0.565 161 F N -1.260 118.609 119.950 -0.135 0.000 2.593 161 F HA 0.595 5.122 4.527 0.000 0.000 0.320 161 F C 0.371 176.232 175.800 0.101 0.000 1.060 161 F CA -1.011 56.984 58.000 -0.009 0.000 0.940 161 F CB 1.481 40.499 39.000 0.030 0.000 1.268 161 F HN 0.662 nan 8.300 nan 0.000 0.475 162 C N 0.486 119.890 119.300 0.172 0.000 2.345 162 C HA 0.696 5.156 4.460 0.000 0.000 0.370 162 C C 1.477 176.283 174.990 -0.307 0.000 1.209 162 C CA -0.032 59.013 59.018 0.046 0.000 2.133 162 C CB 1.348 29.078 27.740 -0.017 0.000 2.293 162 C HN 0.978 nan 8.230 nan 0.000 0.544 163 A N 0.429 122.866 122.820 -0.639 0.000 1.956 163 A HA 0.367 4.687 4.320 0.000 0.000 0.212 163 A C 0.605 177.781 177.584 -0.681 0.000 1.188 163 A CA 1.216 52.577 52.037 -1.127 0.000 0.675 163 A CB -0.211 17.895 19.000 -1.489 0.000 0.845 163 A HN 1.265 nan 8.150 nan 0.000 0.455 164 V N -4.723 114.974 119.914 -0.362 0.000 2.876 164 V HA 0.509 4.629 4.120 0.000 0.000 0.312 164 V C -2.350 173.692 176.094 -0.086 0.000 1.085 164 V CA -1.667 60.526 62.300 -0.178 0.000 0.945 164 V CB 1.851 33.628 31.823 -0.077 0.000 1.017 164 V HN 0.081 nan 8.190 nan 0.000 0.428 165 P HA -0.117 nan 4.420 nan 0.000 0.219 165 P C 0.923 178.217 177.300 -0.010 0.000 1.146 165 P CA 1.369 64.452 63.100 -0.029 0.000 0.808 165 P CB 0.414 32.098 31.700 -0.026 0.000 0.779 166 E N -0.174 120.032 120.200 0.011 0.000 2.338 166 E HA 0.211 4.561 4.350 0.000 0.000 0.197 166 E C 1.125 177.745 176.600 0.033 0.000 1.007 166 E CA 0.888 57.311 56.400 0.038 0.000 0.849 166 E CB -0.654 29.097 29.700 0.085 0.000 0.774 166 E HN 0.365 nan 8.360 nan 0.000 0.506 167 G N -0.508 108.301 108.800 0.014 0.000 2.640 167 G HA2 0.216 4.176 3.960 0.000 0.000 0.686 167 G HA3 0.216 4.176 3.960 0.000 0.000 0.686 167 G C -0.257 174.661 174.900 0.029 0.000 1.229 167 G CA -0.463 44.648 45.100 0.018 0.000 0.796 167 G HN 0.606 nan 8.290 nan 0.000 0.654 168 S N -0.445 115.279 115.700 0.040 0.000 2.671 168 S HA 0.750 5.220 4.470 0.000 0.000 0.270 168 S C -0.441 174.227 174.600 0.113 0.000 1.166 168 S CA 0.083 58.328 58.200 0.076 0.000 0.868 168 S CB 1.348 64.584 63.200 0.060 0.000 1.190 168 S HN 2.050 nan 8.310 nan 0.000 0.494 169 E N 1.487 121.788 120.200 0.169 0.000 2.392 169 E HA 0.305 4.655 4.350 0.000 0.000 0.259 169 E C -0.865 175.883 176.600 0.248 0.000 1.108 169 E CA -0.406 56.095 56.400 0.168 0.000 0.916 169 E CB 0.088 29.878 29.700 0.151 0.000 0.989 169 E HN 0.736 nan 8.360 nan 0.000 0.432 170 N N 0.863 119.659 118.700 0.159 0.000 2.295 170 N HA 0.387 5.127 4.740 0.000 0.000 0.293 170 N C -1.429 174.108 175.510 0.045 0.000 1.040 170 N CA -0.553 52.596 53.050 0.165 0.000 0.840 170 N CB 2.052 40.583 38.487 0.073 0.000 1.468 170 N HN 0.633 nan 8.380 nan 0.000 0.478 171 D N -0.208 120.173 120.400 -0.032 0.000 2.792 171 D HA 0.134 4.774 4.640 0.000 0.000 0.335 171 D C 0.682 176.956 176.300 -0.042 0.000 1.353 171 D CA -0.694 53.284 54.000 -0.037 0.000 0.839 171 D CB 0.548 41.291 40.800 -0.095 0.000 1.396 171 D HN 0.191 nan 8.370 nan 0.000 0.479 172 M N 0.164 119.824 119.600 0.099 0.000 2.143 172 M HA -0.036 4.444 4.480 0.000 0.000 0.258 172 M C 1.815 178.128 176.300 0.021 0.000 1.071 172 M CA 1.868 57.246 55.300 0.130 0.000 1.088 172 M CB -0.400 32.265 32.600 0.109 0.000 1.360 172 M HN 0.480 nan 8.290 nan 0.000 0.404 173 R N -1.325 119.086 120.500 -0.149 0.000 2.096 173 R HA -0.177 4.163 4.340 0.000 0.000 0.240 173 R C 2.099 178.426 176.300 0.046 0.000 1.139 173 R CA 2.091 58.108 56.100 -0.140 0.000 0.952 173 R CB -0.768 29.300 30.300 -0.385 0.000 0.854 173 R HN 0.439 nan 8.270 nan 0.000 0.436 174 F N -0.292 119.706 119.950 0.081 0.000 2.456 174 F HA -0.093 4.434 4.527 0.000 0.000 0.298 174 F C 2.249 177.996 175.800 -0.088 0.000 1.104 174 F CA -0.099 57.912 58.000 0.018 0.000 1.435 174 F CB 0.003 39.038 39.000 0.059 0.000 1.078 174 F HN -0.161 nan 8.300 nan 0.000 0.546 175 V N -0.422 119.592 119.914 0.167 0.000 2.358 175 V HA -0.320 3.800 4.120 0.000 0.000 0.246 175 V C 2.024 178.116 176.094 -0.003 0.000 1.047 175 V CA 1.737 64.096 62.300 0.099 0.000 1.035 175 V CB -0.749 31.206 31.823 0.219 0.000 0.658 175 V HN 0.382 nan 8.190 nan 0.000 0.452 176 Y N 0.214 120.482 120.300 -0.052 0.000 2.200 176 Y HA -0.254 4.296 4.550 0.000 0.000 0.290 176 Y C 2.525 178.288 175.900 -0.227 0.000 1.137 176 Y CA 1.587 59.626 58.100 -0.102 0.000 1.163 176 Y CB -0.718 37.715 38.460 -0.045 0.000 0.988 176 Y HN 0.235 nan 8.280 nan 0.000 0.518 177 C N 0.322 119.440 119.300 -0.304 0.000 2.432 177 C HA -0.137 4.323 4.460 0.000 0.000 0.277 177 C C 3.084 177.783 174.990 -0.485 0.000 1.249 177 C CA 1.292 60.020 59.018 -0.483 0.000 1.725 177 C CB -1.737 25.945 27.740 -0.096 0.000 2.028 177 C HN 0.737 nan 8.230 nan 0.000 0.477 178 A N 0.307 122.819 122.820 -0.514 0.000 1.908 178 A HA -0.178 4.142 4.320 0.000 0.000 0.218 178 A C 2.262 179.581 177.584 -0.442 0.000 1.181 178 A CA 2.405 54.058 52.037 -0.639 0.000 0.627 178 A CB -0.855 17.300 19.000 -1.409 0.000 0.818 178 A HN 0.565 nan 8.150 nan 0.000 0.445 179 S N -0.932 114.568 115.700 -0.333 0.000 2.356 179 S HA -0.209 4.261 4.470 0.000 0.000 0.223 179 S C 1.957 176.360 174.600 -0.328 0.000 1.032 179 S CA 1.464 59.576 58.200 -0.148 0.000 1.005 179 S CB -0.729 62.496 63.200 0.042 0.000 0.867 179 S HN 0.717 nan 8.310 nan 0.000 0.449 180 C N 1.261 120.259 119.300 -0.505 0.000 2.425 180 C HA 0.010 4.470 4.460 0.000 0.000 0.277 180 C C 2.439 177.299 174.990 -0.217 0.000 1.280 180 C CA 0.272 59.037 59.018 -0.422 0.000 1.744 180 C CB -1.378 25.907 27.740 -0.759 0.000 1.989 180 C HN 0.546 nan 8.230 nan 0.000 0.491 181 I N -0.024 120.387 120.570 -0.265 0.000 2.142 181 I HA -0.238 3.932 4.170 0.000 0.000 0.240 181 I C 2.598 178.553 176.117 -0.270 0.000 1.078 181 I CA 1.488 62.678 61.300 -0.183 0.000 1.343 181 I CB -0.576 37.319 38.000 -0.176 0.000 1.046 181 I HN 0.348 nan 8.210 nan 0.000 0.405 182 C N -0.184 118.823 119.300 -0.488 0.000 2.413 182 C HA -0.237 4.223 4.460 0.000 0.000 0.277 182 C C 2.805 177.263 174.990 -0.887 0.000 1.265 182 C CA 0.803 59.335 59.018 -0.810 0.000 1.752 182 C CB -1.059 25.874 27.740 -1.345 0.000 1.998 182 C HN 0.510 nan 8.230 nan 0.000 0.489 183 Y N 0.936 120.749 120.300 -0.811 0.000 2.163 183 Y HA -0.178 4.372 4.550 0.000 0.000 0.288 183 Y C 2.485 178.347 175.900 -0.064 0.000 1.136 183 Y CA 1.779 59.677 58.100 -0.337 0.000 1.147 183 Y CB -0.358 38.049 38.460 -0.088 0.000 0.987 183 Y HN 0.238 nan 8.280 nan 0.000 0.509 184 M N -0.567 119.112 119.600 0.132 0.000 2.132 184 M HA -0.196 4.284 4.480 0.000 0.000 0.263 184 M C 1.787 178.253 176.300 0.277 0.000 1.065 184 M CA 1.496 56.918 55.300 0.203 0.000 1.122 184 M CB -0.344 32.336 32.600 0.133 0.000 1.365 184 M HN 0.239 nan 8.290 nan 0.000 0.411 185 L N 0.182 121.468 121.223 0.106 0.000 2.610 185 L HA -0.013 4.327 4.340 0.000 0.000 0.232 185 L C 0.409 177.306 176.870 0.045 0.000 1.149 185 L CA -0.116 54.804 54.840 0.133 0.000 0.872 185 L CB -1.035 41.002 42.059 -0.036 0.000 0.992 185 L HN 0.463 nan 8.230 nan 0.000 0.447 186 N N 2.034 120.669 118.700 -0.109 0.000 2.707 186 N HA -0.270 4.470 4.740 0.000 0.000 0.253 186 N C -0.456 174.929 175.510 -0.208 0.000 0.998 186 N CA 0.452 53.305 53.050 -0.328 0.000 0.751 186 N CB -0.834 37.260 38.487 -0.655 0.000 0.920 186 N HN 0.480 nan 8.380 nan 0.000 0.539 187 N N -0.017 118.517 118.700 -0.277 0.000 2.578 187 N HA 0.152 4.892 4.740 0.000 0.000 0.282 187 N C -0.857 174.514 175.510 -0.232 0.000 1.119 187 N CA -0.554 52.407 53.050 -0.149 0.000 0.948 187 N CB 0.071 38.485 38.487 -0.123 0.000 1.546 187 N HN 0.273 nan 8.380 nan 0.000 0.525 188 W N 2.057 123.349 121.300 -0.013 0.000 3.400 188 W HA 0.161 4.821 4.660 0.000 0.000 0.347 188 W C 1.853 178.381 176.519 0.015 0.000 1.218 188 W CA -0.134 57.216 57.345 0.008 0.000 1.837 188 W CB 0.094 29.565 29.460 0.018 0.000 1.067 188 W HN 0.655 nan 8.180 nan 0.000 0.701 189 S N -1.321 114.456 115.700 0.128 0.000 2.555 189 S HA -0.007 4.463 4.470 0.000 0.000 0.230 189 S C 1.957 176.604 174.600 0.078 0.000 0.978 189 S CA 0.867 59.123 58.200 0.092 0.000 0.934 189 S CB -0.420 62.804 63.200 0.040 0.000 0.766 189 S HN 0.270 nan 8.310 nan 0.000 0.533 190 G N 1.386 110.220 108.800 0.057 0.000 2.598 190 G HA2 0.296 4.256 3.960 0.000 0.000 0.215 190 G HA3 0.296 4.256 3.960 0.000 0.000 0.215 190 G C 0.383 175.378 174.900 0.158 0.000 1.131 190 G CA 0.595 45.727 45.100 0.053 0.000 0.785 190 G HN 0.751 nan 8.290 nan 0.000 0.539 191 M N -2.266 117.465 119.600 0.218 0.000 2.644 191 M HA 0.490 4.970 4.480 0.000 0.000 0.273 191 M C -2.162 174.272 176.300 0.224 0.000 1.253 191 M CA -1.043 54.444 55.300 0.313 0.000 0.852 191 M CB 2.143 35.037 32.600 0.490 0.000 1.708 191 M HN -0.180 nan 8.290 nan 0.000 0.471 192 D N 2.189 122.688 120.400 0.165 0.000 2.468 192 D HA 0.245 4.885 4.640 0.000 0.000 0.218 192 D C 0.624 176.993 176.300 0.114 0.000 1.155 192 D CA -0.166 53.891 54.000 0.095 0.000 0.924 192 D CB 0.925 41.743 40.800 0.029 0.000 1.029 192 D HN 0.854 nan 8.370 nan 0.000 0.515 193 M N 3.038 122.711 119.600 0.121 0.000 2.144 193 M HA -0.259 4.221 4.480 0.000 0.000 0.260 193 M C 2.045 178.367 176.300 0.036 0.000 1.067 193 M CA 1.570 56.921 55.300 0.086 0.000 1.095 193 M CB 0.155 32.756 32.600 0.001 0.000 1.365 193 M HN 0.209 nan 8.290 nan 0.000 0.406 194 K N 0.557 120.967 120.400 0.016 0.000 2.032 194 K HA -0.183 4.137 4.320 0.000 0.000 0.209 194 K C 1.736 178.345 176.600 0.014 0.000 1.048 194 K CA 2.107 58.393 56.287 -0.001 0.000 0.927 194 K CB -0.542 31.954 32.500 -0.007 0.000 0.712 194 K HN 0.636 nan 8.250 nan 0.000 0.441 195 K N -0.348 120.067 120.400 0.026 0.000 2.097 195 K HA 0.051 4.371 4.320 0.000 0.000 0.205 195 K C 2.451 179.096 176.600 0.075 0.000 1.050 195 K CA 1.141 57.447 56.287 0.032 0.000 0.938 195 K CB -0.364 32.135 32.500 -0.001 0.000 0.718 195 K HN 0.402 nan 8.250 nan 0.000 0.442 196 A N 1.659 124.541 122.820 0.104 0.000 1.877 196 A HA -0.141 4.179 4.320 0.000 0.000 0.216 196 A C 2.106 179.786 177.584 0.160 0.000 1.186 196 A CA 1.224 53.369 52.037 0.181 0.000 0.620 196 A CB -0.576 18.581 19.000 0.261 0.000 0.822 196 A HN 0.159 nan 8.150 nan 0.000 0.443 197 I N -0.503 120.111 120.570 0.074 0.000 2.264 197 I HA -0.237 3.933 4.170 0.000 0.000 0.248 197 I C 2.838 178.951 176.117 -0.007 0.000 1.111 197 I CA 1.545 62.845 61.300 0.000 0.000 1.382 197 I CB -0.264 37.698 38.000 -0.063 0.000 1.060 197 I HN 0.437 nan 8.210 nan 0.000 0.418 198 S N 0.129 115.842 115.700 0.022 0.000 2.368 198 S HA -0.271 4.199 4.470 0.000 0.000 0.225 198 S C 2.169 176.797 174.600 0.046 0.000 1.030 198 S CA 1.360 59.569 58.200 0.016 0.000 0.999 198 S CB -0.434 62.782 63.200 0.028 0.000 0.844 198 S HN 0.499 nan 8.310 nan 0.000 0.459 199 Y N 1.784 122.083 120.300 -0.001 0.000 2.181 199 Y HA -0.030 4.520 4.550 0.000 0.000 0.288 199 Y C 1.904 177.816 175.900 0.020 0.000 1.146 199 Y CA 1.784 59.892 58.100 0.013 0.000 1.164 199 Y CB -0.338 38.142 38.460 0.034 0.000 0.982 199 Y HN 0.305 nan 8.280 nan 0.000 0.515 200 I N -0.315 120.316 120.570 0.102 0.000 2.226 200 I HA -0.310 3.860 4.170 0.000 0.000 0.245 200 I C 2.540 178.657 176.117 -0.001 0.000 1.100 200 I CA 1.333 62.660 61.300 0.045 0.000 1.374 200 I CB -0.445 37.606 38.000 0.085 0.000 1.057 200 I HN 0.158 nan 8.210 nan 0.000 0.413 201 R N 0.791 121.265 120.500 -0.042 0.000 2.073 201 R HA -0.099 4.241 4.340 0.000 0.000 0.234 201 R C 2.341 178.635 176.300 -0.011 0.000 1.134 201 R CA 1.255 57.354 56.100 -0.003 0.000 0.952 201 R CB -0.268 29.984 30.300 -0.081 0.000 0.850 201 R HN 0.342 nan 8.270 nan 0.000 0.433 202 R N 0.449 120.891 120.500 -0.096 0.000 2.285 202 R HA -0.049 4.291 4.340 0.000 0.000 0.213 202 R C 2.010 178.195 176.300 -0.191 0.000 1.068 202 R CA 1.290 57.312 56.100 -0.131 0.000 1.004 202 R CB -0.040 30.173 30.300 -0.146 0.000 0.873 202 R HN 0.245 nan 8.270 nan 0.000 0.467 203 S N -0.252 115.306 115.700 -0.238 0.000 2.558 203 S HA 0.025 4.495 4.470 0.000 0.000 0.217 203 S C 0.883 175.378 174.600 -0.174 0.000 0.975 203 S CA -0.326 57.725 58.200 -0.248 0.000 0.912 203 S CB 0.023 63.045 63.200 -0.297 0.000 0.776 203 S HN 0.188 nan 8.310 nan 0.000 0.526 204 M N 3.208 122.737 119.600 -0.120 0.000 2.246 204 M HA 0.246 4.726 4.480 0.000 0.000 0.350 204 M C 0.340 176.541 176.300 -0.166 0.000 1.406 204 M CA -0.017 55.188 55.300 -0.157 0.000 1.089 204 M CB 0.755 33.302 32.600 -0.089 0.000 1.782 204 M HN 0.317 nan 8.290 nan 0.000 0.457 205 S N 3.663 119.206 115.700 -0.261 0.000 2.645 205 S HA 0.166 4.636 4.470 0.000 0.000 0.266 205 S C 0.743 175.202 174.600 -0.235 0.000 1.258 205 S CA -0.409 57.637 58.200 -0.257 0.000 0.990 205 S CB 0.490 63.436 63.200 -0.424 0.000 0.967 205 S HN 0.750 nan 8.310 nan 0.000 0.556 206 Y N 0.711 120.968 120.300 -0.071 0.000 2.421 206 Y HA 0.080 4.630 4.550 0.000 0.000 0.292 206 Y C 1.450 177.333 175.900 -0.027 0.000 1.136 206 Y CA 1.201 59.276 58.100 -0.041 0.000 1.255 206 Y CB -0.721 37.726 38.460 -0.021 0.000 0.991 206 Y HN 0.641 nan 8.280 nan 0.000 0.552 207 D N -1.005 118.905 120.400 -0.818 0.000 2.328 207 D HA -0.044 4.596 4.640 0.000 0.000 0.226 207 D C 0.212 176.393 176.300 -0.198 0.000 1.066 207 D CA 0.431 54.196 54.000 -0.391 0.000 0.861 207 D CB -0.646 39.920 40.800 -0.389 0.000 0.912 207 D HN 0.448 nan 8.370 nan 0.000 0.521 208 N N -1.165 117.353 118.700 -0.302 0.000 2.984 208 N HA -0.099 4.641 4.740 0.000 0.000 0.227 208 N C 0.711 175.896 175.510 -0.541 0.000 0.903 208 N CA 1.200 54.073 53.050 -0.294 0.000 0.995 208 N CB -1.550 36.873 38.487 -0.107 0.000 1.065 208 N HN 0.489 nan 8.380 nan 0.000 0.585 209 G N 0.018 108.183 108.800 -1.059 0.000 2.557 209 G HA2 0.606 4.566 3.960 0.000 0.000 0.292 209 G HA3 0.606 4.566 3.960 0.000 0.000 0.292 209 G C -0.287 174.089 174.900 -0.873 0.000 1.237 209 G CA -0.353 43.807 45.100 -1.567 0.000 0.978 209 G HN 0.028 nan 8.290 nan 0.000 0.498 210 L N 0.196 120.985 121.223 -0.724 0.000 2.317 210 L HA 0.703 5.043 4.340 0.000 0.000 0.281 210 L C 0.766 177.443 176.870 -0.323 0.000 1.024 210 L CA -0.550 54.055 54.840 -0.393 0.000 0.810 210 L CB 1.230 43.146 42.059 -0.238 0.000 1.240 210 L HN 0.719 nan 8.230 nan 0.000 0.427 211 A N 1.995 124.679 122.820 -0.226 0.000 2.352 211 A HA 0.511 4.831 4.320 0.000 0.000 0.299 211 A C 0.741 178.268 177.584 -0.094 0.000 1.160 211 A CA -0.305 51.644 52.037 -0.146 0.000 0.933 211 A CB 0.647 19.570 19.000 -0.129 0.000 1.387 211 A HN 0.685 nan 8.150 nan 0.000 0.487 212 Q N -0.712 119.051 119.800 -0.061 0.000 2.224 212 Q HA 0.110 4.450 4.340 0.000 0.000 0.203 212 Q C 0.716 176.748 176.000 0.055 0.000 0.970 212 Q CA 1.350 57.141 55.803 -0.020 0.000 0.865 212 Q CB 0.106 28.817 28.738 -0.045 0.000 0.922 212 Q HN 0.896 nan 8.270 nan 0.000 0.445 213 G N -1.321 107.462 108.800 -0.029 0.000 2.559 213 G HA2 0.504 4.464 3.960 0.000 0.000 0.291 213 G HA3 0.504 4.464 3.960 0.000 0.000 0.291 213 G C -1.551 173.257 174.900 -0.154 0.000 1.424 213 G CA -0.378 44.666 45.100 -0.093 0.000 0.786 213 G HN 0.137 nan 8.290 nan 0.000 0.485 214 A N -0.808 121.889 122.820 -0.206 0.000 2.565 214 A HA 0.515 4.835 4.320 0.000 0.000 0.237 214 A C 1.790 179.340 177.584 -0.057 0.000 1.053 214 A CA 1.846 53.803 52.037 -0.133 0.000 0.755 214 A CB -0.352 18.581 19.000 -0.112 0.000 0.980 214 A HN 2.855 nan 8.150 nan 0.000 0.506 215 G N 0.810 109.587 108.800 -0.038 0.000 2.304 215 G HA2 -0.201 3.759 3.960 0.000 0.000 0.252 215 G HA3 -0.201 3.759 3.960 0.000 0.000 0.252 215 G C 0.202 175.109 174.900 0.012 0.000 1.014 215 G CA 0.436 45.537 45.100 0.002 0.000 0.619 215 G HN 0.796 nan 8.290 nan 0.000 0.525 216 L N 1.326 122.542 121.223 -0.013 0.000 2.476 216 L HA 0.474 4.814 4.340 0.000 0.000 0.255 216 L C 1.071 177.932 176.870 -0.014 0.000 1.218 216 L CA -0.546 54.291 54.840 -0.005 0.000 0.819 216 L CB 0.553 42.603 42.059 -0.015 0.000 1.119 216 L HN 0.484 nan 8.230 nan 0.000 0.485 217 E N 0.319 120.523 120.200 0.006 0.000 2.376 217 E HA 0.108 4.458 4.350 0.000 0.000 0.266 217 E C -0.344 176.236 176.600 -0.033 0.000 1.009 217 E CA -0.410 55.994 56.400 0.007 0.000 0.902 217 E CB 0.666 30.397 29.700 0.053 0.000 0.972 217 E HN 0.634 nan 8.360 nan 0.000 0.439 218 S N 4.463 120.087 115.700 -0.127 0.000 2.568 218 S HA 0.064 4.534 4.470 0.000 0.000 0.282 218 S C -0.180 174.400 174.600 -0.032 0.000 1.338 218 S CA -0.455 57.587 58.200 -0.263 0.000 1.045 218 S CB 0.894 63.686 63.200 -0.680 0.000 0.873 218 S HN 0.662 nan 8.310 nan 0.000 0.516 219 H N 0.360 119.327 119.070 -0.172 0.000 2.996 219 H HA 0.361 4.917 4.556 0.000 0.000 0.368 219 H C 1.161 176.543 175.328 0.091 0.000 1.185 219 H CA -0.026 56.041 56.048 0.031 0.000 1.160 219 H CB 1.658 31.398 29.762 -0.037 0.000 1.820 219 H HN 0.733 nan 8.280 nan 0.000 0.547 220 G N 1.755 110.496 108.800 -0.098 0.000 2.442 220 G HA2 -0.259 3.701 3.960 0.000 0.000 0.219 220 G HA3 -0.259 3.701 3.960 0.000 0.000 0.219 220 G C 1.467 176.466 174.900 0.165 0.000 1.141 220 G CA 0.885 46.046 45.100 0.102 0.000 0.763 220 G HN 0.655 nan 8.290 nan 0.000 0.554 221 G N 0.935 109.879 108.800 0.241 0.000 2.433 221 G HA2 -0.167 3.793 3.960 0.000 0.000 0.216 221 G HA3 -0.167 3.793 3.960 0.000 0.000 0.216 221 G C 2.209 177.037 174.900 -0.120 0.000 1.186 221 G CA 1.811 46.795 45.100 -0.193 0.000 0.779 221 G HN 0.616 nan 8.290 nan 0.000 0.543 222 S N 0.057 115.749 115.700 -0.013 0.000 2.428 222 S HA -0.074 4.396 4.470 0.000 0.000 0.230 222 S C 2.214 176.788 174.600 -0.042 0.000 1.014 222 S CA 1.718 59.886 58.200 -0.052 0.000 0.957 222 S CB -0.534 62.631 63.200 -0.058 0.000 0.784 222 S HN 0.279 nan 8.310 nan 0.000 0.499 223 T N 2.104 116.639 114.554 -0.032 0.000 2.777 223 T HA 0.014 4.364 4.350 0.000 0.000 0.266 223 T C 1.275 175.977 174.700 0.003 0.000 1.040 223 T CA 1.334 63.398 62.100 -0.061 0.000 1.141 223 T CB -0.508 68.317 68.868 -0.073 0.000 0.868 223 T HN 0.497 nan 8.240 nan 0.000 0.444 224 F N 1.504 121.428 119.950 -0.044 0.000 2.102 224 F HA -0.157 4.370 4.527 0.000 0.000 0.298 224 F C 2.414 178.155 175.800 -0.098 0.000 1.105 224 F CA 0.713 58.687 58.000 -0.045 0.000 1.239 224 F CB -0.884 38.138 39.000 0.038 0.000 0.991 224 F HN 0.148 nan 8.300 nan 0.000 0.474 225 C N 1.011 120.170 119.300 -0.234 0.000 2.413 225 C HA -0.120 4.340 4.460 0.000 0.000 0.276 225 C C 3.096 177.992 174.990 -0.156 0.000 1.248 225 C CA 1.320 60.156 59.018 -0.304 0.000 1.742 225 C CB -1.977 25.723 27.740 -0.067 0.000 2.017 225 C HN 0.752 nan 8.230 nan 0.000 0.481 226 G N 0.443 109.195 108.800 -0.080 0.000 2.404 226 G HA2 -0.091 3.869 3.960 0.000 0.000 0.214 226 G HA3 -0.091 3.869 3.960 0.000 0.000 0.214 226 G C 1.384 176.283 174.900 -0.002 0.000 1.189 226 G CA 0.660 45.767 45.100 0.010 0.000 0.789 226 G HN 0.351 nan 8.290 nan 0.000 0.533 227 I N 2.065 122.600 120.570 -0.057 0.000 2.179 227 I HA -0.129 4.041 4.170 0.000 0.000 0.242 227 I C 3.271 179.327 176.117 -0.102 0.000 1.088 227 I CA 1.246 62.527 61.300 -0.032 0.000 1.357 227 I CB -1.371 36.603 38.000 -0.044 0.000 1.051 227 I HN 0.257 nan 8.210 nan 0.000 0.409 228 A N 0.258 122.883 122.820 -0.325 0.000 1.902 228 A HA -0.177 4.143 4.320 0.000 0.000 0.217 228 A C 2.602 180.178 177.584 -0.013 0.000 1.181 228 A CA 2.076 53.941 52.037 -0.286 0.000 0.623 228 A CB -0.767 17.737 19.000 -0.827 0.000 0.818 228 A HN 0.417 nan 8.150 nan 0.000 0.443 229 S N -0.100 115.628 115.700 0.048 0.000 2.359 229 S HA -0.123 4.347 4.470 0.000 0.000 0.224 229 S C 1.829 176.480 174.600 0.086 0.000 1.035 229 S CA 1.544 59.821 58.200 0.128 0.000 1.018 229 S CB -0.479 62.807 63.200 0.143 0.000 0.876 229 S HN 0.523 nan 8.310 nan 0.000 0.448 230 L N 0.581 121.831 121.223 0.044 0.000 2.083 230 L HA -0.166 4.174 4.340 0.000 0.000 0.209 230 L C 2.575 179.455 176.870 0.016 0.000 1.083 230 L CA 0.838 55.684 54.840 0.010 0.000 0.752 230 L CB -0.728 41.340 42.059 0.014 0.000 0.899 230 L HN 0.430 nan 8.230 nan 0.000 0.433 231 C N -0.595 118.728 119.300 0.038 0.000 2.446 231 C HA -0.136 4.324 4.460 0.000 0.000 0.277 231 C C 2.644 177.684 174.990 0.082 0.000 1.275 231 C CA 0.127 59.179 59.018 0.057 0.000 1.727 231 C CB -0.703 27.075 27.740 0.062 0.000 2.010 231 C HN 0.390 nan 8.230 nan 0.000 0.486 232 L N 0.328 121.604 121.223 0.089 0.000 2.127 232 L HA -0.108 4.232 4.340 0.000 0.000 0.211 232 L C 2.345 179.403 176.870 0.313 0.000 1.089 232 L CA 1.842 56.775 54.840 0.155 0.000 0.757 232 L CB -0.718 41.430 42.059 0.149 0.000 0.899 232 L HN 0.380 nan 8.230 nan 0.000 0.434 233 M N -1.688 117.934 119.600 0.037 0.000 2.506 233 M HA 0.177 4.657 4.480 0.000 0.000 0.260 233 M C 1.223 177.397 176.300 -0.209 0.000 1.104 233 M CA 0.770 55.841 55.300 -0.381 0.000 1.112 233 M CB -0.149 32.191 32.600 -0.433 0.000 1.401 233 M HN 0.336 nan 8.290 nan 0.000 0.473 234 G N 2.304 111.079 108.800 -0.041 0.000 2.256 234 G HA2 -0.257 3.703 3.960 0.000 0.000 0.272 234 G HA3 -0.257 3.703 3.960 0.000 0.000 0.272 234 G C 0.148 175.017 174.900 -0.052 0.000 1.076 234 G CA 0.280 45.373 45.100 -0.011 0.000 0.882 234 G HN 0.573 nan 8.290 nan 0.000 0.497 235 K N -0.679 119.684 120.400 -0.062 0.000 2.644 235 K HA 0.355 4.675 4.320 0.000 0.000 0.198 235 K C 1.857 178.423 176.600 -0.058 0.000 1.113 235 K CA -0.536 55.706 56.287 -0.075 0.000 1.073 235 K CB 0.511 32.936 32.500 -0.124 0.000 0.811 235 K HN 0.302 nan 8.250 nan 0.000 0.508 236 L N 1.578 122.797 121.223 -0.007 0.000 1.970 236 L HA -0.223 4.117 4.340 0.000 0.000 0.212 236 L C 1.869 178.770 176.870 0.052 0.000 1.071 236 L CA 1.836 56.703 54.840 0.044 0.000 0.751 236 L CB 0.024 42.131 42.059 0.080 0.000 0.889 236 L HN 0.333 nan 8.230 nan 0.000 0.432 237 E N -0.264 119.962 120.200 0.043 0.000 2.118 237 E HA -0.318 4.032 4.350 0.000 0.000 0.195 237 E C 1.883 178.493 176.600 0.016 0.000 0.992 237 E CA 1.575 58.002 56.400 0.044 0.000 0.804 237 E CB -0.255 29.465 29.700 0.034 0.000 0.741 237 E HN 0.604 nan 8.360 nan 0.000 0.458 238 E N 0.680 120.868 120.200 -0.021 0.000 2.107 238 E HA -0.111 4.239 4.350 0.000 0.000 0.191 238 E C 2.050 178.596 176.600 -0.091 0.000 0.982 238 E CA 0.817 57.188 56.400 -0.048 0.000 0.809 238 E CB 0.319 29.983 29.700 -0.061 0.000 0.756 238 E HN 0.026 nan 8.360 nan 0.000 0.459 239 V N 0.287 120.103 119.914 -0.163 0.000 2.446 239 V HA -0.011 4.109 4.120 0.000 0.000 0.244 239 V C 0.738 176.591 176.094 -0.402 0.000 1.039 239 V CA 1.003 63.095 62.300 -0.347 0.000 1.045 239 V CB -0.188 31.303 31.823 -0.554 0.000 0.681 239 V HN 0.107 nan 8.190 nan 0.000 0.459 240 F N 0.424 120.365 119.950 -0.015 0.000 2.469 240 F HA 0.483 5.010 4.527 0.000 0.000 0.332 240 F C 0.876 176.672 175.800 -0.006 0.000 1.103 240 F CA -0.754 57.238 58.000 -0.014 0.000 0.979 240 F CB 1.568 40.558 39.000 -0.016 0.000 1.137 240 F HN -0.017 nan 8.300 nan 0.000 0.463 241 S N 1.032 116.856 115.700 0.207 0.000 2.617 241 S HA 0.057 4.527 4.470 0.000 0.000 0.259 241 S C 1.100 175.759 174.600 0.098 0.000 1.301 241 S CA -0.423 57.843 58.200 0.111 0.000 0.984 241 S CB 1.152 64.400 63.200 0.080 0.000 0.954 241 S HN 0.872 nan 8.310 nan 0.000 0.572 242 E N 0.690 120.928 120.200 0.064 0.000 2.077 242 E HA -0.211 4.140 4.350 0.000 0.000 0.193 242 E C 1.974 178.596 176.600 0.037 0.000 0.989 242 E CA 1.241 57.671 56.400 0.050 0.000 0.800 242 E CB -0.191 29.532 29.700 0.038 0.000 0.746 242 E HN 0.762 nan 8.360 nan 0.000 0.452 243 K N 0.503 120.922 120.400 0.033 0.000 2.057 243 K HA -0.202 4.118 4.320 0.000 0.000 0.207 243 K C 1.998 178.602 176.600 0.007 0.000 1.049 243 K CA 1.748 58.047 56.287 0.020 0.000 0.931 243 K CB 0.039 32.552 32.500 0.021 0.000 0.714 243 K HN 0.128 nan 8.250 nan 0.000 0.440 244 E N 0.470 120.679 120.200 0.015 0.000 2.051 244 E HA -0.174 4.176 4.350 0.000 0.000 0.192 244 E C 2.051 178.582 176.600 -0.115 0.000 0.991 244 E CA 1.270 57.647 56.400 -0.039 0.000 0.799 244 E CB -0.050 29.675 29.700 0.042 0.000 0.748 244 E HN 0.272 nan 8.360 nan 0.000 0.449 245 L N 0.958 122.151 121.223 -0.051 0.000 2.131 245 L HA -0.209 4.131 4.340 0.000 0.000 0.210 245 L C 1.968 178.820 176.870 -0.031 0.000 1.092 245 L CA 1.063 55.869 54.840 -0.057 0.000 0.759 245 L CB -0.414 41.663 42.059 0.030 0.000 0.903 245 L HN 0.207 nan 8.230 nan 0.000 0.435 246 N N -0.398 118.297 118.700 -0.008 0.000 2.188 246 N HA -0.139 4.601 4.740 0.000 0.000 0.184 246 N C 1.902 177.414 175.510 0.003 0.000 1.018 246 N CA 0.688 53.742 53.050 0.007 0.000 0.858 246 N CB 0.032 38.525 38.487 0.010 0.000 0.989 246 N HN 0.299 nan 8.380 nan 0.000 0.426 247 R N 0.716 121.205 120.500 -0.020 0.000 2.075 247 R HA 0.008 4.349 4.340 0.000 0.000 0.232 247 R C 2.119 178.419 176.300 -0.000 0.000 1.126 247 R CA 0.868 56.961 56.100 -0.012 0.000 0.963 247 R CB -0.219 30.057 30.300 -0.040 0.000 0.858 247 R HN 0.260 nan 8.270 nan 0.000 0.435 248 I N 1.024 121.551 120.570 -0.071 0.000 2.202 248 I HA -0.272 3.898 4.170 0.000 0.000 0.242 248 I C 2.097 178.260 176.117 0.077 0.000 1.091 248 I CA 1.409 62.671 61.300 -0.064 0.000 1.368 248 I CB -0.242 37.623 38.000 -0.226 0.000 1.058 248 I HN 0.115 nan 8.210 nan 0.000 0.410 249 K N 0.425 120.856 120.400 0.052 0.000 2.063 249 K HA -0.252 4.068 4.320 0.000 0.000 0.208 249 K C 2.257 178.922 176.600 0.108 0.000 1.048 249 K CA 1.504 57.846 56.287 0.092 0.000 0.928 249 K CB -0.232 32.315 32.500 0.078 0.000 0.713 249 K HN 0.061 nan 8.250 nan 0.000 0.442 250 R N 0.462 121.015 120.500 0.088 0.000 2.081 250 R HA -0.181 4.159 4.340 0.000 0.000 0.235 250 R C 1.844 178.200 176.300 0.092 0.000 1.131 250 R CA 1.652 57.795 56.100 0.072 0.000 0.960 250 R CB -0.755 29.578 30.300 0.054 0.000 0.856 250 R HN 0.395 nan 8.270 nan 0.000 0.436 251 W N -0.202 121.078 121.300 -0.035 0.000 2.355 251 W HA -0.215 4.445 4.660 0.000 0.000 0.309 251 W C 2.050 178.564 176.519 -0.008 0.000 1.206 251 W CA 1.733 59.053 57.345 -0.041 0.000 1.284 251 W CB -0.574 28.836 29.460 -0.083 0.000 1.145 251 W HN 0.146 nan 8.180 nan 0.000 0.502 252 C N -0.164 119.320 119.300 0.307 0.000 2.432 252 C HA -0.199 4.261 4.460 0.000 0.000 0.277 252 C C 2.677 177.703 174.990 0.060 0.000 1.249 252 C CA 1.212 60.347 59.018 0.196 0.000 1.725 252 C CB -1.534 26.361 27.740 0.259 0.000 2.028 252 C HN 0.445 nan 8.230 nan 0.000 0.477 253 I N 0.444 121.064 120.570 0.082 0.000 2.756 253 I HA -0.139 4.031 4.170 0.000 0.000 0.262 253 I C 1.997 178.091 176.117 -0.039 0.000 1.225 253 I CA 1.086 62.434 61.300 0.081 0.000 1.472 253 I CB -0.071 37.984 38.000 0.092 0.000 1.094 253 I HN 0.272 nan 8.210 nan 0.000 0.454 254 M N -0.240 119.281 119.600 -0.131 0.000 2.619 254 M HA -0.007 4.473 4.480 0.000 0.000 0.251 254 M C 1.707 177.841 176.300 -0.278 0.000 1.106 254 M CA 0.815 55.992 55.300 -0.204 0.000 1.086 254 M CB -0.819 31.641 32.600 -0.234 0.000 1.465 254 M HN 0.158 nan 8.290 nan 0.000 0.506 255 R N 0.339 120.679 120.500 -0.266 0.000 2.235 255 R HA 0.021 4.361 4.340 0.000 0.000 0.213 255 R C 0.920 176.937 176.300 -0.470 0.000 1.059 255 R CA 0.211 56.154 56.100 -0.262 0.000 0.997 255 R CB -0.624 29.644 30.300 -0.053 0.000 0.884 255 R HN 0.540 nan 8.270 nan 0.000 0.462 256 Q N 1.142 120.652 119.800 -0.482 0.000 2.296 256 Q HA -0.007 4.333 4.340 0.000 0.000 0.262 256 Q C 0.249 175.904 176.000 -0.576 0.000 0.981 256 Q CA 0.090 55.393 55.803 -0.833 0.000 0.905 256 Q CB 0.893 29.090 28.738 -0.903 0.000 1.186 256 Q HN -0.005 nan 8.270 nan 0.000 0.399 257 Q N 2.734 122.198 119.800 -0.559 0.000 2.471 257 Q HA 0.117 4.457 4.340 0.000 0.000 0.241 257 Q C 0.174 176.004 176.000 -0.284 0.000 0.886 257 Q CA 1.293 56.865 55.803 -0.385 0.000 0.953 257 Q CB 0.638 29.150 28.738 -0.377 0.000 1.108 257 Q HN 0.877 nan 8.270 nan 0.000 0.575 258 N N -0.897 117.616 118.700 -0.313 0.000 2.529 258 N HA 0.037 4.777 4.740 0.000 0.000 0.328 258 N C 0.730 176.117 175.510 -0.205 0.000 0.606 258 N CA 0.459 53.404 53.050 -0.176 0.000 1.182 258 N CB -0.267 38.179 38.487 -0.068 0.000 1.946 258 N HN 0.099 nan 8.380 nan 0.000 1.584 259 G N -1.025 107.589 108.800 -0.311 0.000 2.606 259 G HA2 0.578 4.538 3.960 0.000 0.000 0.262 259 G HA3 0.578 4.538 3.960 0.000 0.000 0.262 259 G C -1.451 173.252 174.900 -0.329 0.000 1.394 259 G CA -0.342 44.614 45.100 -0.240 0.000 1.044 259 G HN 0.115 nan 8.290 nan 0.000 0.553 260 Y N -0.615 119.623 120.300 -0.104 0.000 2.468 260 Y HA 0.443 4.994 4.550 0.000 0.000 0.342 260 Y C 0.684 176.630 175.900 0.076 0.000 1.021 260 Y CA -0.854 57.217 58.100 -0.048 0.000 1.079 260 Y CB 1.687 40.190 38.460 0.072 0.000 1.226 260 Y HN 0.717 nan 8.280 nan 0.000 0.460 261 H N -1.471 117.608 119.070 0.014 0.000 2.615 261 H HA 0.602 5.158 4.556 0.000 0.000 0.346 261 H C 0.531 175.480 175.328 -0.633 0.000 1.200 261 H CA -0.846 55.127 56.048 -0.126 0.000 1.264 261 H CB 1.915 31.601 29.762 -0.128 0.000 1.699 261 H HN 0.819 nan 8.280 nan 0.000 0.567 262 G N 0.191 108.370 108.800 -1.035 0.000 2.623 262 G HA2 0.067 4.027 3.960 0.000 0.000 0.214 262 G HA3 0.067 4.027 3.960 0.000 0.000 0.214 262 G C 0.219 174.553 174.900 -0.943 0.000 1.138 262 G CA -0.203 43.962 45.100 -1.560 0.000 0.794 262 G HN 0.769 nan 8.290 nan 0.000 0.535 263 R N -1.454 118.572 120.500 -0.790 0.000 2.664 263 R HA 0.371 4.711 4.340 0.000 0.000 0.266 263 R C -3.507 172.283 176.300 -0.849 0.000 1.046 263 R CA -1.990 53.779 56.100 -0.552 0.000 0.885 263 R CB 0.241 30.422 30.300 -0.198 0.000 1.254 263 R HN -0.245 nan 8.270 nan 0.000 0.465 264 P HA -0.090 nan 4.420 nan 0.000 0.263 264 P C -0.510 176.647 177.300 -0.238 0.000 1.168 264 P CA 0.499 63.399 63.100 -0.333 0.000 0.759 264 P CB 0.218 31.847 31.700 -0.119 0.000 0.782 265 N N -0.564 118.076 118.700 -0.100 0.000 2.741 265 N HA -0.174 4.566 4.740 0.000 0.000 0.251 265 N C -0.360 175.126 175.510 -0.040 0.000 1.112 265 N CA 1.309 54.341 53.050 -0.031 0.000 0.750 265 N CB -0.729 37.746 38.487 -0.020 0.000 1.119 265 N HN 0.499 nan 8.380 nan 0.000 0.561 266 K N 0.424 120.767 120.400 -0.095 0.000 2.267 266 K HA 0.481 4.801 4.320 0.000 0.000 0.246 266 K C -2.241 174.419 176.600 0.100 0.000 0.954 266 K CA -1.463 54.809 56.287 -0.025 0.000 0.824 266 K CB 2.048 34.497 32.500 -0.085 0.000 1.167 266 K HN -0.104 nan 8.250 nan 0.000 0.431 267 P HA -0.007 nan 4.420 nan 0.000 0.269 267 P C 0.199 177.649 177.300 0.250 0.000 1.209 267 P CA -0.406 62.760 63.100 0.109 0.000 0.776 267 P CB 0.516 32.199 31.700 -0.029 0.000 0.876 268 V N -0.665 119.338 119.914 0.148 0.000 2.924 268 V HA 0.408 4.528 4.120 0.000 0.000 0.305 268 V C -0.070 176.279 176.094 0.426 0.000 1.073 268 V CA -0.030 62.363 62.300 0.155 0.000 1.098 268 V CB 0.695 32.355 31.823 -0.272 0.000 1.000 268 V HN 0.629 nan 8.190 nan 0.000 0.484 269 D N 1.814 122.512 120.400 0.496 0.000 2.970 269 D HA 0.317 4.957 4.640 0.000 0.000 0.230 269 D C 0.789 177.340 176.300 0.417 0.000 1.276 269 D CA 0.016 54.327 54.000 0.520 0.000 0.910 269 D CB 2.199 43.284 40.800 0.475 0.000 1.590 269 D HN 0.642 nan 8.370 nan 0.000 0.551 270 T N 1.903 116.760 114.554 0.505 0.000 2.684 270 T HA -0.243 4.107 4.350 0.000 0.000 0.267 270 T C 2.008 176.789 174.700 0.134 0.000 1.032 270 T CA 2.385 64.719 62.100 0.389 0.000 1.155 270 T CB -0.638 68.413 68.868 0.305 0.000 0.857 270 T HN 0.782 nan 8.240 nan 0.000 0.457 271 C N 0.410 119.719 119.300 0.014 0.000 2.410 271 C HA -0.063 4.397 4.460 0.000 0.000 0.281 271 C C 2.215 176.984 174.990 -0.367 0.000 1.318 271 C CA -0.145 58.683 59.018 -0.316 0.000 1.776 271 C CB -2.060 25.371 27.740 -0.515 0.000 1.942 271 C HN 0.501 nan 8.230 nan 0.000 0.508 272 Y N 2.000 122.387 120.300 0.144 0.000 2.509 272 Y HA 0.007 4.557 4.550 0.000 0.000 0.293 272 Y C 2.853 178.684 175.900 -0.116 0.000 1.133 272 Y CA 1.226 59.407 58.100 0.136 0.000 1.283 272 Y CB -0.872 37.722 38.460 0.222 0.000 1.001 272 Y HN 0.346 nan 8.280 nan 0.000 0.555 273 S N -0.372 115.328 115.700 0.000 0.000 2.442 273 S HA -0.172 4.298 4.470 0.000 0.000 0.236 273 S C 1.700 176.091 174.600 -0.348 0.000 1.007 273 S CA 1.258 59.351 58.200 -0.178 0.000 0.965 273 S CB -0.405 62.801 63.200 0.010 0.000 0.773 273 S HN 0.545 nan 8.310 nan 0.000 0.504 274 F N 0.035 119.700 119.950 -0.476 0.000 2.315 274 F HA 0.201 4.728 4.527 0.000 0.000 0.284 274 F C 1.619 177.068 175.800 -0.585 0.000 1.049 274 F CA 0.081 57.718 58.000 -0.604 0.000 1.323 274 F CB -0.679 37.886 39.000 -0.726 0.000 1.113 274 F HN 0.162 nan 8.300 nan 0.000 0.544 275 W N 0.499 121.441 121.300 -0.598 0.000 2.301 275 W HA -0.247 4.413 4.660 0.000 0.000 0.325 275 W C 2.352 178.645 176.519 -0.377 0.000 1.250 275 W CA 1.648 58.634 57.345 -0.598 0.000 1.261 275 W CB -0.953 28.406 29.460 -0.168 0.000 1.157 275 W HN -0.163 nan 8.180 nan 0.000 0.473 276 V N 0.265 120.179 119.914 -0.000 0.000 2.346 276 V HA -0.100 4.020 4.120 0.000 0.000 0.244 276 V C 2.372 178.299 176.094 -0.279 0.000 1.037 276 V CA 1.931 64.195 62.300 -0.061 0.000 1.029 276 V CB -1.600 30.209 31.823 -0.024 0.000 0.663 276 V HN 0.389 nan 8.190 nan 0.000 0.454 277 G N 0.093 108.537 108.800 -0.593 0.000 2.440 277 G HA2 -0.252 3.708 3.960 0.000 0.000 0.218 277 G HA3 -0.252 3.708 3.960 0.000 0.000 0.218 277 G C 1.739 176.216 174.900 -0.705 0.000 1.154 277 G CA 1.156 45.837 45.100 -0.698 0.000 0.767 277 G HN 0.602 nan 8.290 nan 0.000 0.552 278 A N 0.045 122.416 122.820 -0.748 0.000 1.969 278 A HA 0.035 4.355 4.320 0.000 0.000 0.218 278 A C 2.519 179.986 177.584 -0.194 0.000 1.169 278 A CA 2.339 54.010 52.037 -0.610 0.000 0.635 278 A CB -0.713 17.604 19.000 -1.138 0.000 0.810 278 A HN 0.311 nan 8.150 nan 0.000 0.445 279 T N 0.510 115.022 114.554 -0.069 0.000 2.737 279 T HA -0.059 4.291 4.350 0.000 0.000 0.265 279 T C 1.803 176.526 174.700 0.038 0.000 1.038 279 T CA 1.391 63.526 62.100 0.059 0.000 1.144 279 T CB -0.380 68.562 68.868 0.123 0.000 0.866 279 T HN 0.373 nan 8.240 nan 0.000 0.434 280 L N 0.764 122.010 121.223 0.039 0.000 2.079 280 L HA -0.126 4.214 4.340 0.000 0.000 0.210 280 L C 2.625 179.574 176.870 0.132 0.000 1.081 280 L CA 1.159 56.082 54.840 0.138 0.000 0.752 280 L CB -0.448 41.781 42.059 0.283 0.000 0.896 280 L HN 0.173 nan 8.230 nan 0.000 0.433 281 K N 0.919 121.329 120.400 0.018 0.000 2.057 281 K HA -0.140 4.180 4.320 0.000 0.000 0.207 281 K C 1.920 178.540 176.600 0.033 0.000 1.049 281 K CA 1.552 57.850 56.287 0.018 0.000 0.931 281 K CB -0.377 32.033 32.500 -0.150 0.000 0.714 281 K HN 0.190 nan 8.250 nan 0.000 0.440 282 L N 0.248 121.485 121.223 0.023 0.000 2.201 282 L HA -0.053 4.287 4.340 0.000 0.000 0.212 282 L C 1.724 178.628 176.870 0.057 0.000 1.105 282 L CA 0.743 55.608 54.840 0.041 0.000 0.775 282 L CB -0.217 41.865 42.059 0.039 0.000 0.913 282 L HN 0.149 nan 8.230 nan 0.000 0.440 283 L N -0.483 120.781 121.223 0.070 0.000 2.611 283 L HA 0.043 4.383 4.340 0.000 0.000 0.229 283 L C 0.562 177.490 176.870 0.097 0.000 1.137 283 L CA 0.045 54.934 54.840 0.082 0.000 0.901 283 L CB -0.239 41.872 42.059 0.086 0.000 1.098 283 L HN 0.193 nan 8.230 nan 0.000 0.456 284 K N 0.536 120.991 120.400 0.091 0.000 3.069 284 K HA -0.204 4.116 4.320 0.000 0.000 0.267 284 K C 0.636 177.292 176.600 0.095 0.000 1.082 284 K CA 1.066 57.403 56.287 0.084 0.000 0.782 284 K CB -1.634 30.910 32.500 0.075 0.000 1.230 284 K HN 0.617 nan 8.250 nan 0.000 0.488 285 I N -4.575 116.078 120.570 0.138 0.000 4.160 285 I HA 0.182 4.352 4.170 0.000 0.000 0.325 285 I C 1.240 177.445 176.117 0.147 0.000 1.455 285 I CA -0.666 60.736 61.300 0.170 0.000 1.142 285 I CB 0.103 38.293 38.000 0.316 0.000 1.262 285 I HN -0.009 nan 8.210 nan 0.000 0.483 286 F N 3.393 123.357 119.950 0.023 0.000 2.269 286 F HA -0.173 4.354 4.527 0.000 0.000 0.301 286 F C 2.537 178.417 175.800 0.134 0.000 1.082 286 F CA 2.315 60.365 58.000 0.083 0.000 1.360 286 F CB -0.105 38.919 39.000 0.040 0.000 1.041 286 F HN 0.387 nan 8.300 nan 0.000 0.512 287 Q N -1.273 118.443 119.800 -0.141 0.000 2.297 287 Q HA -0.251 4.089 4.340 0.000 0.000 0.208 287 Q C 1.158 176.864 176.000 -0.491 0.000 0.981 287 Q CA 1.960 57.548 55.803 -0.359 0.000 0.876 287 Q CB -1.086 27.350 28.738 -0.502 0.000 0.921 287 Q HN 0.614 nan 8.270 nan 0.000 0.446 288 Y N 2.108 122.354 120.300 -0.090 0.000 2.466 288 Y HA 0.124 4.674 4.550 0.000 0.000 0.272 288 Y C 1.146 176.983 175.900 -0.104 0.000 1.169 288 Y CA -0.071 57.968 58.100 -0.101 0.000 1.285 288 Y CB 0.469 38.902 38.460 -0.044 0.000 1.078 288 Y HN 0.172 nan 8.280 nan 0.000 0.523 289 T N -1.854 112.683 114.554 -0.028 0.000 2.824 289 T HA 0.076 4.426 4.350 0.000 0.000 0.277 289 T C 0.083 174.786 174.700 0.004 0.000 0.975 289 T CA -0.972 61.130 62.100 0.003 0.000 0.966 289 T CB 1.162 70.034 68.868 0.007 0.000 1.054 289 T HN 0.082 nan 8.240 nan 0.000 0.533 290 N N 0.711 119.435 118.700 0.040 0.000 2.415 290 N HA 0.150 4.890 4.740 0.000 0.000 0.246 290 N C 0.378 176.019 175.510 0.217 0.000 1.078 290 N CA -0.524 52.559 53.050 0.055 0.000 0.942 290 N CB -0.297 38.188 38.487 -0.002 0.000 1.140 290 N HN 0.718 nan 8.380 nan 0.000 0.501 291 F N 1.426 121.322 119.950 -0.091 0.000 2.113 291 F HA -0.136 4.391 4.527 0.000 0.000 0.297 291 F C 2.302 178.109 175.800 0.011 0.000 1.103 291 F CA 0.565 58.538 58.000 -0.045 0.000 1.248 291 F CB 0.206 39.172 39.000 -0.057 0.000 0.999 291 F HN 0.557 nan 8.300 nan 0.000 0.475 292 E N 1.300 121.627 120.200 0.211 0.000 2.038 292 E HA -0.266 4.085 4.350 0.000 0.000 0.195 292 E C 1.988 178.653 176.600 0.108 0.000 1.000 292 E CA 1.550 58.027 56.400 0.129 0.000 0.803 292 E CB -0.080 29.669 29.700 0.082 0.000 0.750 292 E HN 0.349 nan 8.360 nan 0.000 0.448 293 K N 0.225 120.678 120.400 0.088 0.000 2.097 293 K HA -0.160 4.160 4.320 0.000 0.000 0.206 293 K C 2.116 178.786 176.600 0.117 0.000 1.049 293 K CA 1.309 57.642 56.287 0.076 0.000 0.933 293 K CB -0.172 32.340 32.500 0.021 0.000 0.717 293 K HN 0.085 nan 8.250 nan 0.000 0.442 294 N N 1.422 120.200 118.700 0.129 0.000 2.106 294 N HA -0.169 4.571 4.740 0.000 0.000 0.188 294 N C 1.709 177.336 175.510 0.195 0.000 1.029 294 N CA 1.359 54.526 53.050 0.194 0.000 0.848 294 N CB -0.020 38.625 38.487 0.264 0.000 1.007 294 N HN 0.053 nan 8.380 nan 0.000 0.423 295 R N 0.059 120.638 120.500 0.131 0.000 2.083 295 R HA -0.072 4.268 4.340 0.000 0.000 0.237 295 R C 1.612 177.981 176.300 0.116 0.000 1.137 295 R CA 1.750 57.906 56.100 0.094 0.000 0.951 295 R CB -0.292 30.051 30.300 0.072 0.000 0.851 295 R HN 0.235 nan 8.270 nan 0.000 0.434 296 N N -0.396 118.378 118.700 0.123 0.000 2.069 296 N HA -0.219 4.521 4.740 0.000 0.000 0.191 296 N C 1.377 176.958 175.510 0.118 0.000 1.031 296 N CA 1.569 54.685 53.050 0.112 0.000 0.852 296 N CB -0.501 38.048 38.487 0.103 0.000 1.018 296 N HN 0.303 nan 8.380 nan 0.000 0.423 297 Y N 1.299 121.651 120.300 0.086 0.000 2.114 297 Y HA -0.098 4.452 4.550 0.000 0.000 0.284 297 Y C 2.036 178.019 175.900 0.137 0.000 1.143 297 Y CA 1.437 59.600 58.100 0.105 0.000 1.135 297 Y CB -0.435 38.086 38.460 0.101 0.000 0.980 297 Y HN 0.025 nan 8.280 nan 0.000 0.499 298 I N -0.029 120.616 120.570 0.125 0.000 2.151 298 I HA -0.388 3.782 4.170 0.000 0.000 0.243 298 I C 2.341 178.533 176.117 0.125 0.000 1.080 298 I CA 1.739 63.077 61.300 0.063 0.000 1.339 298 I CB -0.622 37.387 38.000 0.015 0.000 1.039 298 I HN 0.287 nan 8.210 nan 0.000 0.409 299 L N 0.521 121.836 121.223 0.154 0.000 2.201 299 L HA -0.161 4.179 4.340 0.000 0.000 0.212 299 L C 2.675 179.594 176.870 0.082 0.000 1.105 299 L CA 1.426 56.400 54.840 0.223 0.000 0.775 299 L CB -0.613 41.552 42.059 0.178 0.000 0.913 299 L HN 0.394 nan 8.230 nan 0.000 0.440 300 S N -1.597 114.077 115.700 -0.044 0.000 2.515 300 S HA -0.112 4.358 4.470 0.000 0.000 0.231 300 S C 1.678 176.210 174.600 -0.113 0.000 0.987 300 S CA 1.021 59.163 58.200 -0.096 0.000 0.936 300 S CB -0.587 62.524 63.200 -0.149 0.000 0.766 300 S HN 0.548 nan 8.310 nan 0.000 0.528 301 T N -1.619 112.878 114.554 -0.094 0.000 3.145 301 T HA 0.253 4.603 4.350 0.000 0.000 0.255 301 T C 0.278 174.984 174.700 0.011 0.000 1.039 301 T CA -0.543 61.544 62.100 -0.023 0.000 0.928 301 T CB -0.228 68.643 68.868 0.005 0.000 1.029 301 T HN 0.478 nan 8.240 nan 0.000 0.554 302 Q N 1.680 121.437 119.800 -0.072 0.000 2.304 302 Q HA 0.126 4.466 4.340 0.000 0.000 0.260 302 Q C -0.902 174.921 176.000 -0.294 0.000 0.965 302 Q CA -0.426 55.120 55.803 -0.428 0.000 0.898 302 Q CB 0.602 29.121 28.738 -0.366 0.000 1.196 302 Q HN 0.234 nan 8.270 nan 0.000 0.402 303 D N 3.888 124.077 120.400 -0.351 0.000 2.411 303 D HA 0.083 4.723 4.640 0.000 0.000 0.225 303 D C 0.384 176.539 176.300 -0.242 0.000 1.156 303 D CA 0.020 53.887 54.000 -0.222 0.000 0.874 303 D CB 0.596 41.285 40.800 -0.185 0.000 1.034 303 D HN 0.602 nan 8.370 nan 0.000 0.502 304 R N 2.641 123.031 120.500 -0.185 0.000 2.237 304 R HA -0.039 4.301 4.340 0.000 0.000 0.219 304 R C 1.573 177.776 176.300 -0.161 0.000 1.080 304 R CA 0.220 56.208 56.100 -0.187 0.000 0.995 304 R CB 0.403 30.625 30.300 -0.130 0.000 0.875 304 R HN 0.445 nan 8.270 nan 0.000 0.462 305 L N 0.402 121.551 121.223 -0.124 0.000 2.185 305 L HA 0.005 4.345 4.340 0.000 0.000 0.198 305 L C 2.019 178.834 176.870 -0.092 0.000 1.079 305 L CA 1.427 56.211 54.840 -0.094 0.000 0.780 305 L CB -0.364 41.659 42.059 -0.060 0.000 0.955 305 L HN 0.088 nan 8.230 nan 0.000 0.462 306 V N -1.369 118.501 119.914 -0.073 0.000 3.590 306 V HA 0.464 4.584 4.120 0.000 0.000 0.265 306 V C 0.883 176.990 176.094 0.021 0.000 1.239 306 V CA 0.625 62.917 62.300 -0.013 0.000 1.117 306 V CB -0.297 31.552 31.823 0.044 0.000 0.818 306 V HN 0.631 nan 8.190 nan 0.000 0.451 307 G N -0.736 107.968 108.800 -0.160 0.000 2.710 307 G HA2 0.399 4.359 3.960 0.000 0.000 0.668 307 G HA3 0.399 4.359 3.960 0.000 0.000 0.668 307 G C 0.556 175.072 174.900 -0.641 0.000 1.320 307 G CA -0.290 44.615 45.100 -0.325 0.000 0.860 307 G HN 2.431 nan 8.290 nan 0.000 0.538 308 G N -2.056 106.266 108.800 -0.797 0.000 2.855 308 G HA2 0.348 4.308 3.960 0.000 0.000 0.352 308 G HA3 0.348 4.308 3.960 0.000 0.000 0.352 308 G C -0.372 174.002 174.900 -0.877 0.000 1.415 308 G CA 0.365 44.633 45.100 -1.385 0.000 0.871 308 G HN 1.819 nan 8.290 nan 0.000 0.543 309 F N -0.073 119.583 119.950 -0.489 0.000 2.593 309 F HA 0.837 5.364 4.527 0.000 0.000 0.320 309 F C 0.836 176.551 175.800 -0.141 0.000 1.060 309 F CA 0.047 57.910 58.000 -0.228 0.000 0.940 309 F CB 2.070 40.973 39.000 -0.162 0.000 1.268 309 F HN 1.002 nan 8.300 nan 0.000 0.475 310 A N 1.035 123.910 122.820 0.090 0.000 2.344 310 A HA 0.539 4.859 4.320 0.000 0.000 0.307 310 A C 0.785 178.294 177.584 -0.126 0.000 1.151 310 A CA -0.621 51.386 52.037 -0.051 0.000 0.842 310 A CB 1.348 20.321 19.000 -0.045 0.000 1.350 310 A HN 0.861 nan 8.150 nan 0.000 0.459 311 K N -0.944 119.142 120.400 -0.524 0.000 2.103 311 K HA -0.015 4.306 4.320 0.000 0.000 0.204 311 K C -0.448 176.090 176.600 -0.103 0.000 1.052 311 K CA 0.698 56.659 56.287 -0.543 0.000 0.945 311 K CB 0.001 31.809 32.500 -1.153 0.000 0.722 311 K HN 0.591 nan 8.250 nan 0.000 0.443 312 W N 1.731 123.073 121.300 0.070 0.000 2.902 312 W HA 0.410 5.070 4.660 0.000 0.000 0.346 312 W C -2.630 173.902 176.519 0.021 0.000 1.139 312 W CA -3.170 54.250 57.345 0.125 0.000 1.139 312 W CB 0.109 29.639 29.460 0.117 0.000 1.439 312 W HN -0.189 nan 8.180 nan 0.000 0.558 313 P HA -0.009 nan 4.420 nan 0.000 0.271 313 P C -0.073 177.291 177.300 0.107 0.000 1.218 313 P CA 0.582 63.733 63.100 0.085 0.000 0.780 313 P CB 0.784 32.502 31.700 0.029 0.000 0.901 314 D N -2.002 118.434 120.400 0.060 0.000 2.870 314 D HA -0.136 4.504 4.640 0.000 0.000 0.228 314 D C 0.009 176.345 176.300 0.060 0.000 1.147 314 D CA 1.180 55.213 54.000 0.054 0.000 0.757 314 D CB -1.736 39.091 40.800 0.046 0.000 1.091 314 D HN 0.367 nan 8.370 nan 0.000 0.429 315 S N -1.669 114.074 115.700 0.073 0.000 2.648 315 S HA 0.425 4.895 4.470 0.000 0.000 0.305 315 S C -0.403 174.237 174.600 0.067 0.000 1.094 315 S CA -0.587 57.633 58.200 0.033 0.000 0.983 315 S CB 1.236 64.487 63.200 0.086 0.000 1.101 315 S HN 0.211 nan 8.310 nan 0.000 0.514 316 H N 2.403 121.484 119.070 0.018 0.000 2.764 316 H HA 0.278 4.834 4.556 0.000 0.000 0.341 316 H C -1.905 173.427 175.328 0.007 0.000 1.072 316 H CA -1.532 54.531 56.048 0.024 0.000 1.444 316 H CB 0.654 30.449 29.762 0.055 0.000 1.458 316 H HN 0.442 nan 8.280 nan 0.000 0.572 317 P HA 0.066 nan 4.420 nan 0.000 0.276 317 P C -1.060 176.361 177.300 0.201 0.000 1.244 317 P CA -0.378 62.757 63.100 0.059 0.000 0.801 317 P CB 1.452 33.081 31.700 -0.119 0.000 1.006 318 D N -1.342 119.189 120.400 0.218 0.000 2.583 318 D HA 0.457 5.097 4.640 0.000 0.000 0.248 318 D C 0.839 177.351 176.300 0.353 0.000 1.209 318 D CA -0.987 53.214 54.000 0.334 0.000 0.848 318 D CB 0.508 41.476 40.800 0.279 0.000 1.431 318 D HN 0.163 nan 8.370 nan 0.000 0.436 319 A N 0.550 123.590 122.820 0.367 0.000 1.908 319 A HA -0.153 4.167 4.320 0.000 0.000 0.218 319 A C 1.980 179.565 177.584 0.003 0.000 1.181 319 A CA 1.661 53.919 52.037 0.368 0.000 0.627 319 A CB -0.980 18.243 19.000 0.371 0.000 0.818 319 A HN 0.655 nan 8.150 nan 0.000 0.445 320 L N -1.597 119.486 121.223 -0.233 0.000 2.027 320 L HA -0.187 4.153 4.340 0.000 0.000 0.206 320 L C 2.447 179.030 176.870 -0.477 0.000 1.074 320 L CA 2.161 56.488 54.840 -0.855 0.000 0.745 320 L CB -0.358 41.469 42.059 -0.387 0.000 0.898 320 L HN 0.533 nan 8.230 nan 0.000 0.433 321 H N -0.692 118.315 119.070 -0.105 0.000 2.495 321 H HA 0.050 4.606 4.556 0.000 0.000 0.287 321 H C 2.114 177.403 175.328 -0.065 0.000 1.033 321 H CA 0.992 57.012 56.048 -0.047 0.000 1.307 321 H CB -0.075 29.681 29.762 -0.011 0.000 1.401 321 H HN 0.511 nan 8.280 nan 0.000 0.555 322 A N 0.163 123.014 122.820 0.053 0.000 1.872 322 A HA -0.197 4.123 4.320 0.000 0.000 0.214 322 A C 2.050 179.686 177.584 0.087 0.000 1.187 322 A CA 1.348 53.433 52.037 0.080 0.000 0.614 322 A CB -0.868 18.024 19.000 -0.180 0.000 0.826 322 A HN 0.510 nan 8.150 nan 0.000 0.442 323 Y N -0.449 119.786 120.300 -0.108 0.000 2.145 323 Y HA -0.173 4.377 4.550 0.000 0.000 0.286 323 Y C 1.890 177.437 175.900 -0.588 0.000 1.145 323 Y CA 1.698 59.589 58.100 -0.348 0.000 1.148 323 Y CB -0.548 37.505 38.460 -0.679 0.000 0.981 323 Y HN 0.288 nan 8.280 nan 0.000 0.507 324 F N -0.452 119.138 119.950 -0.601 0.000 2.325 324 F HA 0.004 4.531 4.527 0.000 0.000 0.299 324 F C 2.526 177.951 175.800 -0.625 0.000 1.090 324 F CA 0.673 58.205 58.000 -0.780 0.000 1.392 324 F CB -0.574 37.981 39.000 -0.741 0.000 1.053 324 F HN 0.143 nan 8.300 nan 0.000 0.521 325 G N 0.406 108.938 108.800 -0.447 0.000 2.408 325 G HA2 -0.181 3.779 3.960 0.000 0.000 0.217 325 G HA3 -0.181 3.779 3.960 0.000 0.000 0.217 325 G C 1.673 176.114 174.900 -0.765 0.000 1.150 325 G CA 0.625 45.309 45.100 -0.693 0.000 0.776 325 G HN 0.316 nan 8.290 nan 0.000 0.542 326 I N 0.290 120.458 120.570 -0.669 0.000 2.252 326 I HA -0.166 4.005 4.170 0.000 0.000 0.245 326 I C 2.688 178.527 176.117 -0.464 0.000 1.102 326 I CA 0.535 61.554 61.300 -0.468 0.000 1.385 326 I CB -0.181 37.711 38.000 -0.179 0.000 1.064 326 I HN 0.177 nan 8.210 nan 0.000 0.414 327 C N 0.796 119.741 119.300 -0.592 0.000 2.422 327 C HA -0.076 4.384 4.460 0.000 0.000 0.279 327 C C 2.920 177.749 174.990 -0.268 0.000 1.305 327 C CA 0.973 59.686 59.018 -0.508 0.000 1.757 327 C CB -1.682 25.534 27.740 -0.875 0.000 1.962 327 C HN 0.668 nan 8.230 nan 0.000 0.499 328 G N 0.258 108.893 108.800 -0.276 0.000 2.418 328 G HA2 -0.139 3.821 3.960 0.000 0.000 0.217 328 G HA3 -0.139 3.821 3.960 0.000 0.000 0.217 328 G C 1.415 176.167 174.900 -0.246 0.000 1.158 328 G CA 0.562 45.527 45.100 -0.225 0.000 0.771 328 G HN 0.338 nan 8.290 nan 0.000 0.545 329 L N 1.290 122.331 121.223 -0.303 0.000 2.046 329 L HA -0.013 4.327 4.340 0.000 0.000 0.208 329 L C 3.070 179.781 176.870 -0.264 0.000 1.077 329 L CA 1.918 56.579 54.840 -0.298 0.000 0.747 329 L CB -1.091 40.709 42.059 -0.432 0.000 0.896 329 L HN 0.339 nan 8.230 nan 0.000 0.432 330 S N -0.880 114.660 115.700 -0.265 0.000 2.400 330 S HA -0.182 4.288 4.470 0.000 0.000 0.232 330 S C 2.016 176.524 174.600 -0.154 0.000 1.025 330 S CA 0.909 58.992 58.200 -0.196 0.000 0.993 330 S CB -0.162 62.929 63.200 -0.182 0.000 0.808 330 S HN 0.256 nan 8.310 nan 0.000 0.478 331 L N 1.059 122.162 121.223 -0.201 0.000 2.131 331 L HA 0.174 4.514 4.340 0.000 0.000 0.210 331 L C 2.085 178.911 176.870 -0.074 0.000 1.092 331 L CA 1.664 56.360 54.840 -0.240 0.000 0.759 331 L CB -0.689 41.009 42.059 -0.600 0.000 0.903 331 L HN 0.466 nan 8.230 nan 0.000 0.435 332 M N -1.388 118.119 119.600 -0.155 0.000 2.453 332 M HA 0.110 4.590 4.480 0.000 0.000 0.239 332 M C -0.348 175.931 176.300 -0.034 0.000 1.151 332 M CA 0.021 55.146 55.300 -0.291 0.000 0.989 332 M CB 0.118 32.327 32.600 -0.653 0.000 1.548 332 M HN 0.050 nan 8.290 nan 0.000 0.479 333 E N 1.873 122.052 120.200 -0.035 0.000 2.414 333 E HA -0.181 4.169 4.350 0.000 0.000 0.173 333 E C -0.264 176.316 176.600 -0.033 0.000 1.551 333 E CA 0.194 56.587 56.400 -0.013 0.000 0.661 333 E CB -0.797 28.933 29.700 0.049 0.000 1.108 333 E HN 0.372 nan 8.360 nan 0.000 0.365 334 E N 1.143 121.281 120.200 -0.104 0.000 2.259 334 E HA 0.215 4.565 4.350 0.000 0.000 0.281 334 E C -0.408 176.135 176.600 -0.096 0.000 1.027 334 E CA -0.307 56.014 56.400 -0.133 0.000 0.838 334 E CB 1.175 30.697 29.700 -0.298 0.000 1.066 334 E HN 0.193 nan 8.360 nan 0.000 0.401 335 S N 3.502 119.183 115.700 -0.032 0.000 2.546 335 S HA 0.335 4.805 4.470 0.000 0.000 0.290 335 S C 1.026 175.649 174.600 0.038 0.000 1.262 335 S CA 1.050 59.259 58.200 0.014 0.000 1.083 335 S CB -0.487 62.739 63.200 0.044 0.000 0.859 335 S HN 0.959 nan 8.310 nan 0.000 0.495 336 G N 4.026 112.856 108.800 0.051 0.000 2.218 336 G HA2 -0.172 3.788 3.960 0.000 0.000 0.216 336 G HA3 -0.172 3.788 3.960 0.000 0.000 0.216 336 G C 0.003 174.960 174.900 0.096 0.000 0.994 336 G CA -0.018 45.151 45.100 0.115 0.000 0.637 336 G HN 0.755 nan 8.290 nan 0.000 0.505 337 I N 1.760 122.324 120.570 -0.010 0.000 2.378 337 I HA 0.384 4.554 4.170 0.000 0.000 0.291 337 I C 1.016 177.109 176.117 -0.039 0.000 0.992 337 I CA -1.195 60.080 61.300 -0.041 0.000 1.154 337 I CB 1.552 39.441 38.000 -0.184 0.000 1.315 337 I HN 0.115 nan 8.210 nan 0.000 0.448 338 C N 4.387 123.676 119.300 -0.018 0.000 2.727 338 C HA 0.045 4.505 4.460 0.000 0.000 0.401 338 C C 1.013 175.986 174.990 -0.029 0.000 1.294 338 C CA -0.406 58.604 59.018 -0.014 0.000 2.134 338 C CB -0.251 27.487 27.740 -0.004 0.000 2.724 338 C HN 0.711 nan 8.230 nan 0.000 0.677 339 K N 0.909 121.301 120.400 -0.013 0.000 2.350 339 K HA 0.392 4.712 4.320 0.000 0.000 0.279 339 K C -0.517 176.086 176.600 0.005 0.000 1.027 339 K CA -0.168 56.112 56.287 -0.011 0.000 0.969 339 K CB 0.569 33.070 32.500 0.001 0.000 0.954 339 K HN 0.552 nan 8.250 nan 0.000 0.474 340 V N 4.610 124.529 119.914 0.008 0.000 2.547 340 V HA 0.139 4.259 4.120 0.000 0.000 0.299 340 V C -0.631 175.545 176.094 0.138 0.000 1.040 340 V CA -0.717 61.622 62.300 0.064 0.000 0.913 340 V CB 1.410 33.251 31.823 0.030 0.000 0.992 340 V HN 0.841 nan 8.190 nan 0.000 0.449 341 H N 9.023 128.159 119.070 0.109 0.000 3.004 341 H HA 0.321 4.877 4.556 0.000 0.000 0.267 341 H C -1.704 173.753 175.328 0.214 0.000 1.165 341 H CA -1.958 54.171 56.048 0.134 0.000 1.450 341 H CB 1.398 31.238 29.762 0.131 0.000 1.488 341 H HN 0.522 nan 8.280 nan 0.000 0.478 342 P HA -0.209 nan 4.420 nan 0.000 0.217 342 P C 1.025 178.666 177.300 0.568 0.000 1.151 342 P CA 1.878 65.207 63.100 0.382 0.000 0.849 342 P CB 0.262 32.035 31.700 0.121 0.000 0.787 343 A N -1.119 122.053 122.820 0.586 0.000 1.975 343 A HA 0.010 4.330 4.320 0.000 0.000 0.215 343 A C 2.092 179.895 177.584 0.366 0.000 1.170 343 A CA 0.726 53.010 52.037 0.412 0.000 0.656 343 A CB -1.097 18.063 19.000 0.267 0.000 0.821 343 A HN 0.167 nan 8.150 nan 0.000 0.449 344 L N -0.740 120.553 121.223 0.116 0.000 2.529 344 L HA 0.220 4.560 4.340 0.000 0.000 0.223 344 L C 0.522 177.599 176.870 0.346 0.000 1.113 344 L CA 0.833 55.672 54.840 -0.001 0.000 0.861 344 L CB -0.827 40.938 42.059 -0.490 0.000 1.012 344 L HN 0.556 nan 8.230 nan 0.000 0.461 345 N N -0.091 118.913 118.700 0.506 0.000 2.727 345 N HA -0.178 4.562 4.740 0.000 0.000 0.251 345 N C -0.875 174.895 175.510 0.434 0.000 1.040 345 N CA 0.990 54.358 53.050 0.529 0.000 0.712 345 N CB -1.130 37.780 38.487 0.705 0.000 0.912 345 N HN 0.278 nan 8.380 nan 0.000 0.545 346 V N -2.958 117.139 119.914 0.305 0.000 3.178 346 V HA 0.792 4.912 4.120 0.000 0.000 0.302 346 V C 0.438 176.631 176.094 0.166 0.000 1.262 346 V CA -0.513 61.916 62.300 0.215 0.000 1.030 346 V CB 1.409 33.335 31.823 0.170 0.000 1.074 346 V HN 0.530 nan 8.190 nan 0.000 0.438 347 S N 0.450 116.205 115.700 0.092 0.000 2.568 347 S HA 0.145 4.615 4.470 0.000 0.000 0.282 347 S C 1.491 176.153 174.600 0.103 0.000 1.338 347 S CA 0.445 58.687 58.200 0.069 0.000 1.045 347 S CB 0.872 64.085 63.200 0.022 0.000 0.873 347 S HN 2.019 nan 8.310 nan 0.000 0.516 348 T N 0.179 114.792 114.554 0.098 0.000 2.759 348 T HA -0.268 4.082 4.350 0.000 0.000 0.269 348 T C 1.788 176.535 174.700 0.078 0.000 1.042 348 T CA 1.286 63.451 62.100 0.108 0.000 1.140 348 T CB -0.559 68.345 68.868 0.060 0.000 0.864 348 T HN 0.750 nan 8.240 nan 0.000 0.455 349 R N 1.155 121.683 120.500 0.047 0.000 2.094 349 R HA -0.159 4.182 4.340 0.000 0.000 0.239 349 R C 2.326 178.639 176.300 0.022 0.000 1.137 349 R CA 2.247 58.363 56.100 0.026 0.000 0.943 349 R CB -1.100 29.207 30.300 0.013 0.000 0.850 349 R HN 0.470 nan 8.270 nan 0.000 0.433 350 T N 0.475 115.045 114.554 0.026 0.000 2.821 350 T HA -0.120 4.230 4.350 0.000 0.000 0.267 350 T C 1.900 176.613 174.700 0.021 0.000 1.046 350 T CA 1.571 63.678 62.100 0.013 0.000 1.139 350 T CB -0.226 68.651 68.868 0.015 0.000 0.871 350 T HN 0.565 nan 8.240 nan 0.000 0.454 351 S N 1.837 117.583 115.700 0.077 0.000 2.399 351 S HA -0.110 4.360 4.470 0.000 0.000 0.231 351 S C 1.854 176.495 174.600 0.069 0.000 1.022 351 S CA 0.980 59.247 58.200 0.112 0.000 0.983 351 S CB -0.394 62.980 63.200 0.289 0.000 0.803 351 S HN 0.574 nan 8.310 nan 0.000 0.480 352 E N 0.917 121.150 120.200 0.054 0.000 2.107 352 E HA -0.031 4.319 4.350 0.000 0.000 0.191 352 E C 2.367 178.942 176.600 -0.042 0.000 0.982 352 E CA 0.526 56.937 56.400 0.019 0.000 0.809 352 E CB -0.159 29.555 29.700 0.024 0.000 0.756 352 E HN 0.320 nan 8.360 nan 0.000 0.459 353 R N 1.184 121.653 120.500 -0.052 0.000 2.120 353 R HA -0.141 4.199 4.340 0.000 0.000 0.234 353 R C 2.211 178.404 176.300 -0.179 0.000 1.123 353 R CA 0.787 56.832 56.100 -0.092 0.000 0.975 353 R CB -0.303 29.956 30.300 -0.069 0.000 0.866 353 R HN 0.210 nan 8.270 nan 0.000 0.446 354 L N 0.987 122.090 121.223 -0.201 0.000 2.109 354 L HA -0.065 4.275 4.340 0.000 0.000 0.207 354 L C 2.856 179.366 176.870 -0.600 0.000 1.086 354 L CA 2.279 56.879 54.840 -0.399 0.000 0.760 354 L CB -0.733 41.157 42.059 -0.281 0.000 0.910 354 L HN 0.098 nan 8.230 nan 0.000 0.437 355 R N -0.169 120.154 120.500 -0.296 0.000 2.080 355 R HA -0.180 4.160 4.340 0.000 0.000 0.236 355 R C 1.924 178.115 176.300 -0.182 0.000 1.137 355 R CA 2.036 58.029 56.100 -0.178 0.000 0.943 355 R CB -1.965 28.321 30.300 -0.024 0.000 0.846 355 R HN 0.571 nan 8.270 nan 0.000 0.431 356 D N 0.663 120.962 120.400 -0.168 0.000 2.117 356 D HA -0.115 4.525 4.640 0.000 0.000 0.197 356 D C 1.949 178.106 176.300 -0.239 0.000 0.987 356 D CA 1.216 55.130 54.000 -0.144 0.000 0.829 356 D CB -0.365 40.370 40.800 -0.109 0.000 0.961 356 D HN 0.361 nan 8.370 nan 0.000 0.460 357 L N 0.085 121.073 121.223 -0.391 0.000 2.265 357 L HA -0.186 4.154 4.340 0.000 0.000 0.215 357 L C 2.034 178.334 176.870 -0.949 0.000 1.117 357 L CA 1.259 55.720 54.840 -0.632 0.000 0.782 357 L CB -0.106 41.543 42.059 -0.682 0.000 0.914 357 L HN 0.192 nan 8.230 nan 0.000 0.441 358 H N -2.221 116.479 119.070 -0.617 0.000 2.415 358 H HA -0.068 4.488 4.556 0.000 0.000 0.297 358 H C 2.115 177.374 175.328 -0.114 0.000 1.048 358 H CA 0.262 56.073 56.048 -0.394 0.000 1.365 358 H CB 0.452 30.100 29.762 -0.190 0.000 1.421 358 H HN 0.290 nan 8.280 nan 0.000 0.533 359 Q N 0.686 120.493 119.800 0.011 0.000 2.002 359 Q HA -0.144 4.196 4.340 0.000 0.000 0.204 359 Q C 2.537 178.577 176.000 0.066 0.000 0.988 359 Q CA 1.731 57.559 55.803 0.041 0.000 0.843 359 Q CB -0.678 28.064 28.738 0.007 0.000 0.908 359 Q HN 0.454 nan 8.270 nan 0.000 0.420 360 S N -0.735 114.970 115.700 0.010 0.000 2.528 360 S HA -0.125 4.345 4.470 0.000 0.000 0.244 360 S C 1.262 176.016 174.600 0.257 0.000 0.982 360 S CA 0.608 58.853 58.200 0.075 0.000 0.953 360 S CB -0.292 62.919 63.200 0.019 0.000 0.754 360 S HN 0.333 nan 8.310 nan 0.000 0.529 361 W N 1.661 122.989 121.300 0.046 0.000 2.640 361 W HA 0.390 5.050 4.660 0.000 0.000 0.271 361 W C 1.974 178.502 176.519 0.017 0.000 1.218 361 W CA -0.043 57.322 57.345 0.033 0.000 1.382 361 W CB -0.720 28.766 29.460 0.044 0.000 1.067 361 W HN 0.400 nan 8.180 nan 0.000 0.590 362 K N 1.722 122.272 120.400 0.251 0.000 3.000 362 K HA 0.370 4.690 4.320 0.000 0.000 0.265 362 K C 0.252 176.912 176.600 0.100 0.000 1.260 362 K CA 0.981 57.352 56.287 0.139 0.000 1.209 362 K CB -1.557 31.008 32.500 0.108 0.000 1.484 362 K HN 0.240 nan 8.250 nan 0.000 0.283 363 T N 0.000 114.614 114.554 0.099 0.000 3.816 363 T HA 0.000 4.350 4.350 0.000 0.000 0.228 363 T CA 0.000 62.142 62.100 0.070 0.000 1.349 363 T CB 0.000 68.913 68.868 0.075 0.000 0.612 363 T HN 0.000 nan 8.240 nan 0.000 0.658