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 2hp9_1_B DATA FIRST_RESID 19 DATA SEQUENCE MGSITENTSW NKEFSAEAVN GVFVLcKSSS KScATNDLAR ASKEYLPAST DATA SEQUENCE FKIPNAIIGL ETGVIKNEHQ VFKWDGKPRA MKQWERDLTL RGAIQVSAVP DATA SEQUENCE VFQQIAREVG EVRMQKYLKK FSYGNQNISG GIDKFALEGQ LRISAVNQVE DATA SEQUENCE FLESLYLNKL SASKENQLIV KEALVTEAAP EYLVHSKTGF SGVGTESNPG DATA SEQUENCE VAWWVGWVEK ETEVYFFAFN MDIDNESKLP LRKSIPTKIM ESEGIIG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 19 M HA 0.000 nan 4.480 nan 0.000 0.227 19 M C 0.000 176.297 176.300 -0.004 0.000 1.140 19 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 19 M CB 0.000 32.597 32.600 -0.006 0.000 1.302 20 G N 0.443 109.248 108.800 0.009 0.000 2.576 20 G HA2 0.315 4.274 3.960 -0.000 0.000 0.210 20 G HA3 0.315 4.274 3.960 -0.000 0.000 0.210 20 G C 0.209 175.118 174.900 0.016 0.000 1.143 20 G CA 0.986 46.092 45.100 0.011 0.000 0.819 20 G HN 0.902 nan 8.290 nan 0.000 0.534 21 S N -1.466 114.248 115.700 0.024 0.000 2.565 21 S HA 0.692 5.162 4.470 -0.000 0.000 0.269 21 S C -1.494 173.127 174.600 0.035 0.000 1.153 21 S CA -0.806 57.409 58.200 0.025 0.000 0.835 21 S CB 2.124 65.338 63.200 0.024 0.000 1.122 21 S HN 0.393 nan 8.310 nan 0.000 0.462 22 I N 0.934 121.523 120.570 0.031 0.000 2.769 22 I HA 0.727 4.896 4.170 -0.000 0.000 0.298 22 I C -1.434 174.697 176.117 0.024 0.000 1.128 22 I CA -0.165 61.158 61.300 0.038 0.000 1.031 22 I CB 2.345 40.370 38.000 0.043 0.000 1.235 22 I HN 0.910 nan 8.210 nan 0.000 0.423 23 T N 4.631 119.197 114.554 0.020 0.000 2.912 23 T HA 0.277 4.627 4.350 -0.000 0.000 0.299 23 T C -1.078 173.606 174.700 -0.026 0.000 1.052 23 T CA -0.511 61.585 62.100 -0.007 0.000 0.996 23 T CB 1.767 70.625 68.868 -0.017 0.000 1.070 23 T HN 0.578 nan 8.240 nan 0.000 0.465 24 E N 1.940 122.117 120.200 -0.038 0.000 2.229 24 E HA 0.276 4.626 4.350 -0.000 0.000 0.283 24 E C -0.617 175.912 176.600 -0.119 0.000 1.030 24 E CA -0.408 55.958 56.400 -0.057 0.000 0.836 24 E CB 0.410 30.087 29.700 -0.037 0.000 1.068 24 E HN 0.446 nan 8.360 nan 0.000 0.401 25 N N 2.742 121.321 118.700 -0.201 0.000 2.623 25 N HA 0.067 4.807 4.740 -0.000 0.000 0.256 25 N C -0.141 175.186 175.510 -0.304 0.000 1.045 25 N CA -0.374 52.468 53.050 -0.347 0.000 0.863 25 N CB 1.089 39.169 38.487 -0.677 0.000 1.182 25 N HN 0.394 nan 8.380 nan 0.000 0.523 26 T N -0.992 113.465 114.554 -0.163 0.000 3.148 26 T HA -0.050 4.300 4.350 -0.000 0.000 0.253 26 T C 1.504 176.187 174.700 -0.028 0.000 1.134 26 T CA 0.658 62.718 62.100 -0.067 0.000 1.051 26 T CB -0.360 68.484 68.868 -0.039 0.000 0.959 26 T HN 0.367 nan 8.240 nan 0.000 0.525 27 S N -0.315 115.319 115.700 -0.110 0.000 2.453 27 S HA -0.037 4.433 4.470 -0.000 0.000 0.231 27 S C 1.351 176.051 174.600 0.167 0.000 1.005 27 S CA -0.226 57.961 58.200 -0.022 0.000 0.949 27 S CB -0.704 62.445 63.200 -0.085 0.000 0.774 27 S HN 0.650 nan 8.310 nan 0.000 0.510 28 W N 2.507 123.897 121.300 0.151 0.000 3.047 28 W HA 0.351 5.011 4.660 -0.000 0.000 0.250 28 W C 1.639 178.365 176.519 0.346 0.000 1.314 28 W CA -1.016 56.465 57.345 0.228 0.000 1.540 28 W CB -1.322 28.337 29.460 0.332 0.000 1.127 28 W HN 0.367 nan 8.180 nan 0.000 0.679 29 N N 0.991 119.954 118.700 0.438 0.000 2.272 29 N HA -0.182 4.558 4.740 -0.000 0.000 0.185 29 N C 1.784 177.495 175.510 0.336 0.000 1.014 29 N CA 1.183 54.457 53.050 0.373 0.000 0.870 29 N CB -0.345 38.235 38.487 0.154 0.000 0.975 29 N HN 0.272 nan 8.380 nan 0.000 0.433 30 K N 1.361 121.903 120.400 0.237 0.000 2.089 30 K HA -0.180 4.140 4.320 -0.000 0.000 0.210 30 K C 1.208 177.880 176.600 0.119 0.000 1.048 30 K CA 1.274 57.650 56.287 0.148 0.000 0.926 30 K CB 0.158 32.724 32.500 0.111 0.000 0.714 30 K HN 0.127 nan 8.250 nan 0.000 0.448 31 E N -0.244 120.024 120.200 0.113 0.000 2.152 31 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 31 E C 2.005 178.538 176.600 -0.111 0.000 0.983 31 E CA 1.042 57.398 56.400 -0.072 0.000 0.818 31 E CB -0.244 29.312 29.700 -0.240 0.000 0.758 31 E HN 0.384 nan 8.360 nan 0.000 0.467 32 F N 1.504 121.493 119.950 0.065 0.000 2.163 32 F HA -0.077 4.450 4.527 -0.000 0.000 0.297 32 F C 2.675 178.501 175.800 0.044 0.000 1.094 32 F CA 0.893 58.936 58.000 0.073 0.000 1.290 32 F CB -0.393 38.668 39.000 0.102 0.000 1.017 32 F HN -0.118 nan 8.300 nan 0.000 0.483 33 S N 0.328 116.172 115.700 0.240 0.000 2.383 33 S HA -0.217 4.253 4.470 -0.000 0.000 0.229 33 S C 2.345 176.990 174.600 0.076 0.000 1.030 33 S CA 1.053 59.333 58.200 0.133 0.000 1.002 33 S CB -0.758 62.508 63.200 0.109 0.000 0.829 33 S HN 0.374 nan 8.310 nan 0.000 0.467 34 A N 1.517 124.368 122.820 0.051 0.000 1.940 34 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 34 A C 1.844 179.428 177.584 -0.000 0.000 1.176 34 A CA 1.248 53.292 52.037 0.011 0.000 0.631 34 A CB -0.230 18.759 19.000 -0.017 0.000 0.814 34 A HN 0.370 nan 8.150 nan 0.000 0.446 35 E N -1.331 118.869 120.200 0.000 0.000 2.465 35 E HA 0.376 4.726 4.350 -0.000 0.000 0.195 35 E C 0.524 177.135 176.600 0.019 0.000 1.028 35 E CA 0.481 56.874 56.400 -0.012 0.000 0.899 35 E CB 0.042 29.713 29.700 -0.048 0.000 1.032 35 E HN 0.747 nan 8.360 nan 0.000 0.468 36 A N 0.650 123.497 122.820 0.044 0.000 2.687 36 A HA -0.182 4.138 4.320 -0.000 0.000 0.299 36 A C 0.224 177.852 177.584 0.074 0.000 1.497 36 A CA 0.550 52.620 52.037 0.055 0.000 0.751 36 A CB -2.143 16.876 19.000 0.032 0.000 1.048 36 A HN 0.075 nan 8.150 nan 0.000 0.464 37 V N 1.657 121.646 119.914 0.126 0.000 2.398 37 V HA 0.341 4.461 4.120 -0.000 0.000 0.286 37 V C 0.198 176.423 176.094 0.218 0.000 1.026 37 V CA -0.900 61.501 62.300 0.169 0.000 0.868 37 V CB 1.681 33.625 31.823 0.201 0.000 0.982 37 V HN 0.591 nan 8.190 nan 0.000 0.443 38 N N 4.063 122.834 118.700 0.119 0.000 2.420 38 N HA 0.661 5.401 4.740 -0.000 0.000 0.249 38 N C 0.202 175.718 175.510 0.010 0.000 1.033 38 N CA 0.226 53.306 53.050 0.050 0.000 0.944 38 N CB 1.932 40.423 38.487 0.006 0.000 1.113 38 N HN 0.958 nan 8.380 nan 0.000 0.502 39 G N -0.387 108.396 108.800 -0.028 0.000 2.561 39 G HA2 0.522 4.482 3.960 -0.000 0.000 0.310 39 G HA3 0.522 4.482 3.960 -0.000 0.000 0.310 39 G C -1.786 172.949 174.900 -0.274 0.000 1.292 39 G CA -0.328 44.688 45.100 -0.140 0.000 0.811 39 G HN 0.351 nan 8.290 nan 0.000 0.482 40 V N -0.436 119.342 119.914 -0.226 0.000 2.932 40 V HA 0.779 4.899 4.120 -0.000 0.000 0.307 40 V C -2.001 174.272 176.094 0.299 0.000 1.147 40 V CA -0.880 61.389 62.300 -0.051 0.000 0.951 40 V CB 1.847 33.636 31.823 -0.057 0.000 1.031 40 V HN 0.966 nan 8.190 nan 0.000 0.426 41 F N 5.944 126.142 119.950 0.413 0.000 2.482 41 F HA 0.815 5.341 4.527 -0.000 0.000 0.331 41 F C -0.638 175.406 175.800 0.406 0.000 1.115 41 F CA -0.667 57.621 58.000 0.479 0.000 0.955 41 F CB 2.008 41.294 39.000 0.477 0.000 1.136 41 F HN 0.342 nan 8.300 nan 0.000 0.452 42 V N 7.095 126.877 119.914 -0.221 0.000 2.448 42 V HA 0.513 4.633 4.120 -0.000 0.000 0.295 42 V C -1.171 174.638 176.094 -0.475 0.000 1.025 42 V CA -0.768 61.440 62.300 -0.153 0.000 0.859 42 V CB 1.519 33.364 31.823 0.037 0.000 0.988 42 V HN 0.626 nan 8.190 nan 0.000 0.431 43 L N 5.962 127.083 121.223 -0.170 0.000 2.372 43 L HA 0.724 5.064 4.340 -0.000 0.000 0.274 43 L C -0.736 176.263 176.870 0.216 0.000 0.988 43 L CA 0.180 55.005 54.840 -0.025 0.000 0.833 43 L CB 1.279 43.364 42.059 0.044 0.000 1.236 43 L HN 0.787 nan 8.230 nan 0.000 0.410 44 c N 3.792 122.544 118.600 0.252 0.000 2.417 44 c HA 0.527 5.097 4.570 -0.000 0.000 0.324 44 c C -0.072 174.172 174.090 0.256 0.000 1.240 44 c CA -1.067 55.415 56.329 0.254 0.000 1.632 44 c CB 1.458 44.111 42.510 0.238 0.000 2.241 44 c HN 0.779 nan 8.230 nan 0.000 0.499 45 K N 1.677 122.177 120.400 0.166 0.000 2.234 45 K HA 0.229 4.548 4.320 -0.000 0.000 0.277 45 K C 1.043 177.637 176.600 -0.009 0.000 1.038 45 K CA -0.051 56.220 56.287 -0.027 0.000 0.888 45 K CB 0.997 33.502 32.500 0.009 0.000 1.091 45 K HN 0.762 nan 8.250 nan 0.000 0.467 46 S N 2.114 117.768 115.700 -0.077 0.000 2.382 46 S HA -0.152 4.318 4.470 -0.000 0.000 0.228 46 S C 1.719 176.334 174.600 0.025 0.000 1.027 46 S CA 2.110 60.353 58.200 0.072 0.000 0.991 46 S CB -0.091 63.142 63.200 0.056 0.000 0.823 46 S HN 0.807 nan 8.310 nan 0.000 0.469 47 S N 1.321 116.996 115.700 -0.041 0.000 2.356 47 S HA -0.091 4.379 4.470 -0.000 0.000 0.223 47 S C 1.972 176.575 174.600 0.005 0.000 1.032 47 S CA 1.552 59.742 58.200 -0.016 0.000 1.005 47 S CB -0.887 62.292 63.200 -0.035 0.000 0.867 47 S HN 0.677 nan 8.310 nan 0.000 0.449 48 S N 0.559 116.263 115.700 0.007 0.000 2.548 48 S HA 0.289 4.759 4.470 -0.000 0.000 0.215 48 S C 0.609 175.228 174.600 0.031 0.000 0.976 48 S CA 0.002 58.215 58.200 0.022 0.000 0.908 48 S CB -0.307 62.912 63.200 0.030 0.000 0.781 48 S HN 0.348 nan 8.310 nan 0.000 0.519 49 K N 1.182 121.605 120.400 0.038 0.000 3.274 49 K HA -0.134 4.186 4.320 -0.000 0.000 0.300 49 K C -0.126 176.505 176.600 0.052 0.000 1.230 49 K CA 1.092 57.405 56.287 0.044 0.000 0.884 49 K CB -2.770 29.745 32.500 0.026 0.000 1.242 49 K HN 0.824 nan 8.250 nan 0.000 0.467 50 S N -0.589 115.150 115.700 0.065 0.000 2.475 50 S HA 0.630 5.099 4.470 -0.000 0.000 0.298 50 S C 0.414 175.077 174.600 0.106 0.000 1.119 50 S CA -0.876 57.368 58.200 0.072 0.000 1.085 50 S CB 2.166 65.405 63.200 0.065 0.000 1.028 50 S HN 0.240 nan 8.310 nan 0.000 0.489 51 c N 2.129 120.788 118.600 0.099 0.000 2.454 51 c HA 0.984 5.554 4.570 -0.000 0.000 0.336 51 c C 0.527 174.694 174.090 0.128 0.000 1.189 51 c CA -0.430 55.975 56.329 0.127 0.000 1.877 51 c CB 0.813 43.384 42.510 0.103 0.000 2.348 51 c HN 1.129 nan 8.230 nan 0.000 0.508 52 A N 1.335 124.271 122.820 0.193 0.000 2.393 52 A HA 0.865 5.185 4.320 -0.000 0.000 0.306 52 A C -0.589 177.176 177.584 0.302 0.000 1.050 52 A CA -0.244 51.896 52.037 0.171 0.000 0.724 52 A CB 1.676 20.765 19.000 0.149 0.000 1.248 52 A HN 0.830 nan 8.150 nan 0.000 0.424 53 T N 0.220 114.884 114.554 0.183 0.000 2.900 53 T HA 0.361 4.711 4.350 -0.000 0.000 0.303 53 T C 0.697 175.501 174.700 0.174 0.000 1.142 53 T CA -0.142 62.137 62.100 0.297 0.000 1.007 53 T CB 1.004 69.983 68.868 0.185 0.000 1.156 53 T HN 0.789 nan 8.240 nan 0.000 0.490 54 N N 1.997 120.880 118.700 0.304 0.000 2.409 54 N HA -0.001 4.739 4.740 -0.000 0.000 0.179 54 N C -0.194 175.316 175.510 0.001 0.000 1.032 54 N CA 0.471 53.602 53.050 0.135 0.000 0.898 54 N CB 0.315 38.921 38.487 0.198 0.000 0.971 54 N HN 0.545 nan 8.380 nan 0.000 0.441 55 D N 0.171 120.577 120.400 0.010 0.000 2.336 55 D HA 0.237 4.877 4.640 -0.000 0.000 0.248 55 D C 0.879 177.185 176.300 0.010 0.000 1.326 55 D CA -0.412 53.573 54.000 -0.024 0.000 0.973 55 D CB 1.019 41.771 40.800 -0.080 0.000 1.255 55 D HN -0.093 nan 8.370 nan 0.000 0.558 56 L N 1.980 123.209 121.223 0.010 0.000 2.079 56 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 56 L C 2.393 179.273 176.870 0.017 0.000 1.081 56 L CA 1.610 56.461 54.840 0.019 0.000 0.752 56 L CB -0.115 41.949 42.059 0.009 0.000 0.896 56 L HN 0.423 nan 8.230 nan 0.000 0.433 57 A N -0.289 122.535 122.820 0.007 0.000 1.855 57 A HA -0.227 4.093 4.320 -0.000 0.000 0.215 57 A C 2.426 180.020 177.584 0.018 0.000 1.191 57 A CA 1.566 53.607 52.037 0.006 0.000 0.613 57 A CB -0.508 18.491 19.000 -0.002 0.000 0.829 57 A HN 0.303 nan 8.150 nan 0.000 0.442 58 R N -0.552 119.963 120.500 0.025 0.000 2.115 58 R HA -0.011 4.329 4.340 -0.000 0.000 0.226 58 R C 2.232 178.588 176.300 0.094 0.000 1.100 58 R CA 1.032 57.172 56.100 0.066 0.000 0.980 58 R CB -0.335 29.988 30.300 0.038 0.000 0.875 58 R HN 0.459 nan 8.270 nan 0.000 0.445 59 A N -0.228 122.633 122.820 0.069 0.000 2.032 59 A HA -0.136 4.184 4.320 -0.000 0.000 0.221 59 A C 1.912 179.552 177.584 0.093 0.000 1.165 59 A CA 1.931 54.022 52.037 0.090 0.000 0.645 59 A CB -0.164 18.885 19.000 0.081 0.000 0.807 59 A HN 0.332 nan 8.150 nan 0.000 0.453 60 S N -1.099 114.638 115.700 0.061 0.000 2.511 60 S HA 0.131 4.601 4.470 -0.000 0.000 0.214 60 S C 0.527 175.132 174.600 0.008 0.000 0.997 60 S CA -0.272 57.951 58.200 0.038 0.000 0.908 60 S CB 0.172 63.383 63.200 0.018 0.000 0.803 60 S HN 0.539 nan 8.310 nan 0.000 0.504 61 K N 2.548 122.945 120.400 -0.006 0.000 2.412 61 K HA 0.129 4.449 4.320 -0.000 0.000 0.281 61 K C -0.408 176.055 176.600 -0.228 0.000 1.027 61 K CA 0.376 56.569 56.287 -0.155 0.000 0.989 61 K CB 0.460 32.828 32.500 -0.219 0.000 0.935 61 K HN 0.311 nan 8.250 nan 0.000 0.475 62 E N 2.740 122.774 120.200 -0.277 0.000 2.167 62 E HA 0.159 4.508 4.350 -0.000 0.000 0.284 62 E C -1.001 175.434 176.600 -0.275 0.000 1.016 62 E CA -0.276 56.041 56.400 -0.139 0.000 0.817 62 E CB 0.634 30.295 29.700 -0.065 0.000 1.080 62 E HN 0.325 nan 8.360 nan 0.000 0.397 63 Y N 0.994 121.430 120.300 0.226 0.000 2.621 63 Y HA 0.319 4.869 4.550 -0.000 0.000 0.334 63 Y C 0.230 176.332 175.900 0.336 0.000 1.074 63 Y CA -1.208 57.042 58.100 0.250 0.000 1.149 63 Y CB 0.910 39.490 38.460 0.200 0.000 1.302 63 Y HN 0.330 nan 8.280 nan 0.000 0.501 64 L N 4.612 126.110 121.223 0.457 0.000 2.584 64 L HA 0.007 4.347 4.340 -0.000 0.000 0.272 64 L C -1.333 175.805 176.870 0.447 0.000 1.195 64 L CA -1.004 54.036 54.840 0.334 0.000 0.920 64 L CB 0.469 42.668 42.059 0.233 0.000 1.173 64 L HN 0.507 nan 8.230 nan 0.000 0.489 65 P HA -0.189 nan 4.420 nan 0.000 0.220 65 P C 0.903 178.174 177.300 -0.048 0.000 1.148 65 P CA 1.348 64.381 63.100 -0.111 0.000 0.803 65 P CB 0.211 31.933 31.700 0.036 0.000 0.782 66 A N -0.005 122.867 122.820 0.088 0.000 5.483 66 A HA -0.299 4.021 4.320 -0.000 0.000 0.309 66 A C 1.941 179.554 177.584 0.048 0.000 1.898 66 A CA 2.077 54.165 52.037 0.085 0.000 0.716 66 A CB -2.406 16.716 19.000 0.204 0.000 1.309 66 A HN 0.211 nan 8.150 nan 0.000 0.380 67 S N 0.257 116.000 115.700 0.072 0.000 2.507 67 S HA -0.024 4.446 4.470 -0.000 0.000 0.235 67 S C 1.903 176.487 174.600 -0.026 0.000 0.988 67 S CA 2.033 60.237 58.200 0.007 0.000 0.944 67 S CB -0.734 62.495 63.200 0.049 0.000 0.762 67 S HN 1.599 nan 8.310 nan 0.000 0.526 68 T N -0.736 113.807 114.554 -0.019 0.000 2.962 68 T HA -0.050 4.300 4.350 -0.000 0.000 0.270 68 T C 1.405 176.090 174.700 -0.026 0.000 1.088 68 T CA 0.562 62.621 62.100 -0.069 0.000 1.127 68 T CB -0.591 68.115 68.868 -0.269 0.000 0.883 68 T HN 0.369 nan 8.240 nan 0.000 0.493 69 F N 2.101 121.968 119.950 -0.138 0.000 2.365 69 F HA 0.221 4.748 4.527 -0.000 0.000 0.300 69 F C 2.073 177.744 175.800 -0.215 0.000 1.090 69 F CA 0.458 58.361 58.000 -0.163 0.000 1.408 69 F CB -0.261 38.648 39.000 -0.152 0.000 1.060 69 F HN 0.054 nan 8.300 nan 0.000 0.534 70 K N 0.350 120.571 120.400 -0.297 0.000 2.211 70 K HA -0.187 4.133 4.320 -0.000 0.000 0.204 70 K C 1.945 178.340 176.600 -0.341 0.000 1.047 70 K CA 1.719 57.687 56.287 -0.531 0.000 0.935 70 K CB -0.265 31.739 32.500 -0.826 0.000 0.728 70 K HN 0.376 nan 8.250 nan 0.000 0.452 71 I N 1.369 121.811 120.570 -0.213 0.000 2.072 71 I HA -0.230 3.940 4.170 -0.000 0.000 0.235 71 I C -0.855 175.217 176.117 -0.075 0.000 1.058 71 I CA 1.195 62.467 61.300 -0.047 0.000 1.320 71 I CB -1.331 36.748 38.000 0.133 0.000 1.047 71 I HN 0.090 nan 8.210 nan 0.000 0.397 72 P HA -0.190 nan 4.420 nan 0.000 0.217 72 P C 1.114 178.252 177.300 -0.271 0.000 1.150 72 P CA 1.830 64.803 63.100 -0.211 0.000 0.832 72 P CB -0.425 30.889 31.700 -0.642 0.000 0.787 73 N N 0.015 118.356 118.700 -0.599 0.000 2.120 73 N HA -0.149 4.591 4.740 -0.000 0.000 0.188 73 N C 1.860 177.375 175.510 0.009 0.000 1.024 73 N CA 1.152 54.003 53.050 -0.331 0.000 0.852 73 N CB -0.237 38.064 38.487 -0.310 0.000 1.003 73 N HN -0.034 nan 8.380 nan 0.000 0.424 74 A N 1.345 124.240 122.820 0.124 0.000 1.902 74 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 74 A C 2.124 179.743 177.584 0.059 0.000 1.181 74 A CA 1.018 53.170 52.037 0.192 0.000 0.623 74 A CB -0.648 18.503 19.000 0.252 0.000 0.818 74 A HN 0.354 nan 8.150 nan 0.000 0.443 75 I N -0.437 120.147 120.570 0.023 0.000 2.179 75 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 75 I C 2.281 178.387 176.117 -0.019 0.000 1.088 75 I CA 1.458 62.764 61.300 0.011 0.000 1.357 75 I CB -0.405 37.585 38.000 -0.016 0.000 1.051 75 I HN 0.289 nan 8.210 nan 0.000 0.409 76 I N 0.838 121.386 120.570 -0.037 0.000 2.252 76 I HA -0.184 3.986 4.170 -0.000 0.000 0.245 76 I C 2.704 178.703 176.117 -0.197 0.000 1.102 76 I CA 1.544 62.686 61.300 -0.262 0.000 1.385 76 I CB -0.880 36.998 38.000 -0.203 0.000 1.064 76 I HN 0.246 nan 8.210 nan 0.000 0.414 77 G N 0.971 109.726 108.800 -0.075 0.000 2.442 77 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.219 77 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.219 77 G C 1.721 176.600 174.900 -0.035 0.000 1.141 77 G CA 0.599 45.675 45.100 -0.039 0.000 0.763 77 G HN 0.278 nan 8.290 nan 0.000 0.554 78 L N -0.348 120.856 121.223 -0.032 0.000 2.179 78 L HA 0.084 4.424 4.340 -0.000 0.000 0.208 78 L C 2.707 179.551 176.870 -0.043 0.000 1.096 78 L CA 0.995 55.820 54.840 -0.024 0.000 0.779 78 L CB -0.064 41.990 42.059 -0.008 0.000 0.922 78 L HN 0.203 nan 8.230 nan 0.000 0.443 79 E N -0.160 119.984 120.200 -0.094 0.000 2.112 79 E HA -0.156 4.194 4.350 -0.000 0.000 0.190 79 E C 2.009 178.574 176.600 -0.057 0.000 0.979 79 E CA 1.564 57.906 56.400 -0.096 0.000 0.814 79 E CB 0.046 29.617 29.700 -0.216 0.000 0.762 79 E HN 0.410 nan 8.360 nan 0.000 0.460 80 T N -3.536 110.966 114.554 -0.087 0.000 3.113 80 T HA 0.225 4.575 4.350 -0.000 0.000 0.256 80 T C 1.550 176.252 174.700 0.004 0.000 1.131 80 T CA 0.554 62.650 62.100 -0.006 0.000 1.074 80 T CB 0.125 68.994 68.868 0.002 0.000 0.944 80 T HN 0.295 nan 8.240 nan 0.000 0.516 81 G N 0.430 109.225 108.800 -0.010 0.000 2.179 81 G HA2 -0.315 3.644 3.960 -0.000 0.000 0.260 81 G HA3 -0.315 3.644 3.960 -0.000 0.000 0.260 81 G C 0.897 175.793 174.900 -0.007 0.000 0.977 81 G CA 0.228 45.324 45.100 -0.006 0.000 0.641 81 G HN 0.513 nan 8.290 nan 0.000 0.533 82 V N 0.466 120.378 119.914 -0.003 0.000 2.407 82 V HA 0.057 4.177 4.120 -0.000 0.000 0.248 82 V C 1.675 177.774 176.094 0.008 0.000 1.055 82 V CA 1.932 64.236 62.300 0.006 0.000 1.049 82 V CB -0.196 31.636 31.823 0.014 0.000 0.662 82 V HN 0.516 nan 8.190 nan 0.000 0.455 83 I N 0.299 120.875 120.570 0.010 0.000 2.321 83 I HA 0.187 4.357 4.170 -0.000 0.000 0.291 83 I C 1.194 177.288 176.117 -0.038 0.000 0.998 83 I CA -0.047 61.256 61.300 0.006 0.000 1.227 83 I CB 1.381 39.433 38.000 0.087 0.000 1.368 83 I HN 0.019 nan 8.210 nan 0.000 0.466 84 K N 5.541 125.890 120.400 -0.086 0.000 1.969 84 K HA -0.159 4.160 4.320 -0.000 0.000 0.216 84 K C 0.405 176.975 176.600 -0.051 0.000 1.048 84 K CA 1.936 58.182 56.287 -0.069 0.000 0.948 84 K CB 0.200 32.646 32.500 -0.091 0.000 0.726 84 K HN 0.895 nan 8.250 nan 0.000 0.442 85 N N -2.185 116.477 118.700 -0.063 0.000 3.522 85 N HA -0.049 4.690 4.740 -0.000 0.000 0.328 85 N C -0.145 175.310 175.510 -0.092 0.000 1.623 85 N CA -0.555 52.457 53.050 -0.064 0.000 0.812 85 N CB 0.304 38.761 38.487 -0.050 0.000 2.008 85 N HN 0.062 nan 8.380 nan 0.000 0.601 86 E N -0.490 119.602 120.200 -0.179 0.000 2.427 86 E HA -0.145 4.204 4.350 -0.000 0.000 0.196 86 E C -0.063 176.412 176.600 -0.209 0.000 1.028 86 E CA 1.187 57.463 56.400 -0.207 0.000 0.864 86 E CB -0.422 29.115 29.700 -0.271 0.000 0.813 86 E HN 0.754 nan 8.360 nan 0.000 0.514 87 H N 0.275 119.340 119.070 -0.009 0.000 2.586 87 H HA 0.126 4.682 4.556 -0.000 0.000 0.273 87 H C 0.410 175.700 175.328 -0.064 0.000 0.997 87 H CA -0.269 55.768 56.048 -0.018 0.000 1.177 87 H CB 0.414 30.167 29.762 -0.016 0.000 1.471 87 H HN 0.145 nan 8.280 nan 0.000 0.538 88 Q N 1.917 121.690 119.800 -0.044 0.000 2.263 88 Q HA 0.076 4.416 4.340 -0.000 0.000 0.289 88 Q C -0.808 175.019 176.000 -0.288 0.000 1.061 88 Q CA -0.134 55.534 55.803 -0.224 0.000 0.927 88 Q CB 0.635 29.131 28.738 -0.404 0.000 1.154 88 Q HN 0.084 nan 8.270 nan 0.000 0.378 89 V N 6.285 126.057 119.914 -0.237 0.000 2.383 89 V HA 0.216 4.336 4.120 -0.000 0.000 0.275 89 V C -0.476 175.479 176.094 -0.233 0.000 1.036 89 V CA -0.425 61.796 62.300 -0.132 0.000 0.889 89 V CB 0.345 32.158 31.823 -0.017 0.000 0.985 89 V HN 0.698 nan 8.190 nan 0.000 0.459 90 F N 4.297 124.260 119.950 0.022 0.000 2.515 90 F HA 0.319 4.846 4.527 -0.000 0.000 0.353 90 F C 1.122 176.962 175.800 0.066 0.000 1.213 90 F CA -0.390 57.618 58.000 0.013 0.000 1.194 90 F CB -0.035 38.949 39.000 -0.027 0.000 1.488 90 F HN 0.361 nan 8.300 nan 0.000 0.619 91 K N 1.841 122.338 120.400 0.160 0.000 2.448 91 K HA -0.078 4.242 4.320 -0.000 0.000 0.278 91 K C -0.425 176.318 176.600 0.237 0.000 1.009 91 K CA -0.193 56.194 56.287 0.168 0.000 0.995 91 K CB 0.682 33.232 32.500 0.084 0.000 0.917 91 K HN 0.571 nan 8.250 nan 0.000 0.481 92 W N 5.097 126.444 121.300 0.077 0.000 2.335 92 W HA 0.054 4.714 4.660 -0.000 0.000 0.306 92 W C 0.373 176.926 176.519 0.057 0.000 1.216 92 W CA -0.579 56.811 57.345 0.075 0.000 1.237 92 W CB 0.445 29.956 29.460 0.085 0.000 1.243 92 W HN 0.720 nan 8.180 nan 0.000 0.493 93 D N 2.619 122.760 120.400 -0.433 0.000 2.085 93 D HA 0.097 4.737 4.640 -0.000 0.000 0.199 93 D C 1.598 177.361 176.300 -0.895 0.000 0.981 93 D CA 1.832 55.541 54.000 -0.485 0.000 0.834 93 D CB -0.513 40.120 40.800 -0.277 0.000 0.992 93 D HN 0.594 nan 8.370 nan 0.000 0.457 94 G N -1.176 106.796 108.800 -1.381 0.000 3.658 94 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.220 94 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.220 94 G C -0.207 174.397 174.900 -0.493 0.000 0.917 94 G CA -0.484 43.833 45.100 -1.304 0.000 0.865 94 G HN 0.269 nan 8.290 nan 0.000 0.652 95 K N 1.442 121.667 120.400 -0.291 0.000 2.270 95 K HA 0.466 4.785 4.320 -0.000 0.000 0.276 95 K C -2.513 174.232 176.600 0.242 0.000 1.023 95 K CA -1.454 54.838 56.287 0.008 0.000 0.955 95 K CB 0.809 33.313 32.500 0.007 0.000 0.975 95 K HN -0.001 nan 8.250 nan 0.000 0.471 96 P HA 0.086 nan 4.420 nan 0.000 0.267 96 P C -0.687 176.755 177.300 0.236 0.000 1.205 96 P CA 0.127 63.370 63.100 0.238 0.000 0.765 96 P CB 0.701 32.492 31.700 0.151 0.000 0.828 97 R N 1.762 122.422 120.500 0.267 0.000 2.875 97 R HA 0.635 4.975 4.340 -0.000 0.000 0.251 97 R C 1.300 177.735 176.300 0.224 0.000 1.123 97 R CA -0.832 55.439 56.100 0.284 0.000 1.064 97 R CB 0.908 31.442 30.300 0.389 0.000 1.205 97 R HN 0.355 nan 8.270 nan 0.000 0.503 98 A N 0.769 123.774 122.820 0.309 0.000 2.014 98 A HA 0.049 4.369 4.320 -0.000 0.000 0.218 98 A C 0.667 178.193 177.584 -0.097 0.000 1.163 98 A CA 1.207 53.350 52.037 0.177 0.000 0.652 98 A CB 0.037 19.242 19.000 0.342 0.000 0.808 98 A HN 0.454 nan 8.150 nan 0.000 0.449 99 M N -2.118 117.327 119.600 -0.258 0.000 2.572 99 M HA 0.266 4.746 4.480 -0.000 0.000 0.299 99 M C 0.664 176.782 176.300 -0.303 0.000 1.205 99 M CA -0.482 54.484 55.300 -0.558 0.000 0.876 99 M CB 2.302 34.047 32.600 -1.426 0.000 1.728 99 M HN 0.130 nan 8.290 nan 0.000 0.458 100 K N 1.161 121.405 120.400 -0.260 0.000 2.097 100 K HA -0.145 4.175 4.320 -0.000 0.000 0.205 100 K C 1.639 178.127 176.600 -0.186 0.000 1.050 100 K CA 1.873 58.052 56.287 -0.180 0.000 0.938 100 K CB 0.199 32.612 32.500 -0.144 0.000 0.718 100 K HN 0.780 nan 8.250 nan 0.000 0.442 101 Q N -0.926 118.733 119.800 -0.235 0.000 2.291 101 Q HA -0.142 4.198 4.340 -0.000 0.000 0.205 101 Q C 1.008 177.026 176.000 0.029 0.000 0.970 101 Q CA 0.929 56.649 55.803 -0.138 0.000 0.876 101 Q CB -0.160 28.486 28.738 -0.154 0.000 0.935 101 Q HN 0.339 nan 8.270 nan 0.000 0.455 102 W N 1.633 122.893 121.300 -0.066 0.000 3.003 102 W HA 0.214 4.873 4.660 -0.000 0.000 0.257 102 W C 0.151 176.571 176.519 -0.165 0.000 1.308 102 W CA -0.318 56.994 57.345 -0.054 0.000 1.529 102 W CB 0.081 29.545 29.460 0.007 0.000 1.115 102 W HN 0.211 nan 8.180 nan 0.000 0.659 103 E N 1.807 121.924 120.200 -0.138 0.000 2.261 103 E HA 0.162 4.512 4.350 -0.000 0.000 0.308 103 E C 0.389 176.385 176.600 -1.007 0.000 1.400 103 E CA 0.041 56.022 56.400 -0.697 0.000 1.542 103 E CB -0.308 29.055 29.700 -0.560 0.000 1.369 103 E HN 0.218 nan 8.360 nan 0.000 0.493 104 R N -0.915 119.229 120.500 -0.593 0.000 2.741 104 R HA 0.286 4.626 4.340 -0.000 0.000 0.276 104 R C -1.558 174.786 176.300 0.075 0.000 1.028 104 R CA -1.033 54.911 56.100 -0.260 0.000 0.865 104 R CB 0.502 30.713 30.300 -0.147 0.000 1.268 104 R HN -0.188 nan 8.270 nan 0.000 0.475 105 D N 0.814 121.315 120.400 0.169 0.000 2.424 105 D HA 0.349 4.989 4.640 -0.000 0.000 0.244 105 D C -0.571 175.825 176.300 0.159 0.000 1.134 105 D CA 0.437 54.555 54.000 0.197 0.000 0.881 105 D CB 0.704 41.605 40.800 0.169 0.000 1.191 105 D HN 0.329 nan 8.370 nan 0.000 0.445 106 L N 1.276 122.621 121.223 0.202 0.000 2.401 106 L HA 0.402 4.741 4.340 -0.000 0.000 0.266 106 L C 0.714 177.745 176.870 0.267 0.000 0.991 106 L CA -0.874 54.090 54.840 0.207 0.000 0.818 106 L CB 2.166 44.344 42.059 0.198 0.000 1.321 106 L HN 0.418 nan 8.230 nan 0.000 0.413 107 T N -1.426 113.259 114.554 0.218 0.000 2.732 107 T HA 0.168 4.518 4.350 -0.000 0.000 0.287 107 T C 0.929 175.822 174.700 0.321 0.000 0.993 107 T CA -0.532 61.706 62.100 0.230 0.000 0.966 107 T CB 0.783 69.748 68.868 0.161 0.000 1.047 107 T HN 0.445 nan 8.240 nan 0.000 0.527 108 L N 0.242 121.651 121.223 0.311 0.000 2.017 108 L HA 0.056 4.396 4.340 -0.000 0.000 0.208 108 L C 2.902 179.909 176.870 0.228 0.000 1.073 108 L CA 1.820 56.854 54.840 0.323 0.000 0.745 108 L CB -1.080 41.129 42.059 0.249 0.000 0.894 108 L HN 0.828 nan 8.230 nan 0.000 0.432 109 R N -0.816 119.788 120.500 0.173 0.000 2.073 109 R HA -0.122 4.218 4.340 -0.000 0.000 0.234 109 R C 2.214 178.598 176.300 0.140 0.000 1.134 109 R CA 1.445 57.628 56.100 0.139 0.000 0.952 109 R CB -0.857 29.507 30.300 0.108 0.000 0.850 109 R HN 0.535 nan 8.270 nan 0.000 0.433 110 G N 0.056 108.945 108.800 0.148 0.000 2.491 110 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.218 110 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.218 110 G C 1.526 176.518 174.900 0.153 0.000 1.180 110 G CA 0.955 46.141 45.100 0.143 0.000 0.774 110 G HN 0.506 nan 8.290 nan 0.000 0.562 111 A N 0.409 123.329 122.820 0.167 0.000 1.940 111 A HA 0.038 4.358 4.320 -0.000 0.000 0.219 111 A C 2.421 180.119 177.584 0.190 0.000 1.176 111 A CA 1.409 53.544 52.037 0.163 0.000 0.631 111 A CB -0.310 18.723 19.000 0.055 0.000 0.814 111 A HN 0.419 nan 8.150 nan 0.000 0.446 112 I N -0.874 119.799 120.570 0.172 0.000 2.233 112 I HA -0.213 3.957 4.170 -0.000 0.000 0.243 112 I C 2.703 178.849 176.117 0.048 0.000 1.093 112 I CA 0.934 62.251 61.300 0.027 0.000 1.380 112 I CB -0.311 37.725 38.000 0.061 0.000 1.067 112 I HN 0.301 nan 8.210 nan 0.000 0.413 113 Q N 0.427 120.286 119.800 0.098 0.000 2.050 113 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 113 Q C 2.349 178.433 176.000 0.140 0.000 0.980 113 Q CA 2.005 57.873 55.803 0.110 0.000 0.840 113 Q CB -0.650 28.150 28.738 0.102 0.000 0.898 113 Q HN 0.583 nan 8.270 nan 0.000 0.424 114 V N -2.604 117.418 119.914 0.180 0.000 3.573 114 V HA 0.127 4.246 4.120 -0.000 0.000 0.270 114 V C 0.561 176.918 176.094 0.437 0.000 1.221 114 V CA 0.432 62.910 62.300 0.297 0.000 1.163 114 V CB -0.248 31.802 31.823 0.378 0.000 0.847 114 V HN 0.198 nan 8.190 nan 0.000 0.468 115 S N 0.642 116.465 115.700 0.205 0.000 3.628 115 S HA -0.168 4.302 4.470 -0.000 0.000 0.373 115 S C 0.662 175.183 174.600 -0.133 0.000 0.968 115 S CA 0.437 58.683 58.200 0.077 0.000 1.215 115 S CB -1.698 61.609 63.200 0.178 0.000 0.912 115 S HN 1.780 nan 8.310 nan 0.000 0.495 116 A N 0.901 123.493 122.820 -0.380 0.000 2.473 116 A HA 0.443 4.763 4.320 -0.000 0.000 0.282 116 A C 1.327 178.454 177.584 -0.762 0.000 1.163 116 A CA -0.034 51.362 52.037 -1.067 0.000 0.827 116 A CB 0.190 18.881 19.000 -0.515 0.000 1.098 116 A HN 0.542 nan 8.150 nan 0.000 0.515 117 V N 4.930 124.156 119.914 -1.146 0.000 2.270 117 V HA -0.133 3.987 4.120 -0.000 0.000 0.245 117 V C -0.254 175.656 176.094 -0.307 0.000 1.043 117 V CA 2.456 64.429 62.300 -0.544 0.000 1.014 117 V CB -1.334 30.231 31.823 -0.430 0.000 0.645 117 V HN 0.695 nan 8.190 nan 0.000 0.447 118 P HA -0.110 nan 4.420 nan 0.000 0.216 118 P C 1.933 179.170 177.300 -0.105 0.000 1.150 118 P CA 1.237 64.266 63.100 -0.118 0.000 0.837 118 P CB -0.093 31.587 31.700 -0.033 0.000 0.786 119 V N -1.482 118.332 119.914 -0.166 0.000 2.287 119 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 119 V C 2.110 177.998 176.094 -0.342 0.000 1.053 119 V CA 1.874 64.026 62.300 -0.247 0.000 1.027 119 V CB -1.217 30.390 31.823 -0.359 0.000 0.646 119 V HN 0.014 nan 8.190 nan 0.000 0.447 120 F N -0.425 119.347 119.950 -0.297 0.000 2.512 120 F HA -0.038 4.489 4.527 -0.000 0.000 0.296 120 F C 2.515 178.242 175.800 -0.122 0.000 1.110 120 F CA 0.851 58.717 58.000 -0.224 0.000 1.446 120 F CB -0.194 38.677 39.000 -0.214 0.000 1.092 120 F HN 0.119 nan 8.300 nan 0.000 0.554 121 Q N -0.185 119.632 119.800 0.028 0.000 2.061 121 Q HA -0.300 4.040 4.340 -0.000 0.000 0.204 121 Q C 2.143 178.152 176.000 0.014 0.000 0.984 121 Q CA 1.824 57.634 55.803 0.012 0.000 0.846 121 Q CB -0.320 28.410 28.738 -0.014 0.000 0.902 121 Q HN 0.271 nan 8.270 nan 0.000 0.421 122 Q N 0.889 120.679 119.800 -0.017 0.000 2.135 122 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 122 Q C 1.711 177.708 176.000 -0.004 0.000 0.981 122 Q CA 1.486 57.286 55.803 -0.005 0.000 0.856 122 Q CB -0.199 28.538 28.738 -0.002 0.000 0.902 122 Q HN 0.426 nan 8.270 nan 0.000 0.425 123 I N -0.119 120.415 120.570 -0.061 0.000 2.179 123 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 123 I C 2.233 178.371 176.117 0.035 0.000 1.088 123 I CA 1.087 62.356 61.300 -0.052 0.000 1.357 123 I CB -0.568 37.303 38.000 -0.215 0.000 1.051 123 I HN 0.277 nan 8.210 nan 0.000 0.409 124 A N 0.778 123.648 122.820 0.085 0.000 1.908 124 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 124 A C 2.414 180.081 177.584 0.139 0.000 1.181 124 A CA 1.641 53.778 52.037 0.167 0.000 0.627 124 A CB -0.618 18.512 19.000 0.217 0.000 0.818 124 A HN 0.318 nan 8.150 nan 0.000 0.445 125 R N -0.564 119.994 120.500 0.097 0.000 2.096 125 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 125 R C 2.057 178.394 176.300 0.062 0.000 1.127 125 R CA 1.563 57.710 56.100 0.078 0.000 0.968 125 R CB -0.280 30.054 30.300 0.057 0.000 0.861 125 R HN 0.684 nan 8.270 nan 0.000 0.440 126 E N 0.016 120.248 120.200 0.052 0.000 2.152 126 E HA -0.099 4.251 4.350 -0.000 0.000 0.192 126 E C 1.954 178.583 176.600 0.047 0.000 0.983 126 E CA 0.756 57.182 56.400 0.042 0.000 0.818 126 E CB 0.185 29.905 29.700 0.034 0.000 0.758 126 E HN 0.076 nan 8.360 nan 0.000 0.467 127 V N 0.448 120.398 119.914 0.061 0.000 2.358 127 V HA -0.075 4.045 4.120 -0.000 0.000 0.246 127 V C 1.143 177.282 176.094 0.075 0.000 1.047 127 V CA 1.242 63.584 62.300 0.071 0.000 1.035 127 V CB -0.918 30.957 31.823 0.087 0.000 0.658 127 V HN 0.516 nan 8.190 nan 0.000 0.452 128 G N 0.468 109.315 108.800 0.079 0.000 2.787 128 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.685 128 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.685 128 G C 0.505 175.435 174.900 0.050 0.000 1.437 128 G CA 0.171 45.307 45.100 0.060 0.000 0.872 128 G HN 0.539 nan 8.290 nan 0.000 0.566 129 E N -0.448 119.762 120.200 0.017 0.000 2.077 129 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 129 E C 2.411 178.990 176.600 -0.036 0.000 0.989 129 E CA 1.813 58.193 56.400 -0.033 0.000 0.800 129 E CB -0.270 29.397 29.700 -0.056 0.000 0.746 129 E HN 0.523 nan 8.360 nan 0.000 0.452 130 V N 1.571 121.474 119.914 -0.018 0.000 2.255 130 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 130 V C 2.600 178.683 176.094 -0.018 0.000 1.051 130 V CA 2.330 64.615 62.300 -0.025 0.000 1.018 130 V CB -0.677 31.135 31.823 -0.018 0.000 0.641 130 V HN 0.251 nan 8.190 nan 0.000 0.445 131 R N -1.064 119.451 120.500 0.026 0.000 2.090 131 R HA -0.084 4.256 4.340 -0.000 0.000 0.228 131 R C 2.253 178.640 176.300 0.145 0.000 1.110 131 R CA 1.548 57.699 56.100 0.086 0.000 0.973 131 R CB -0.376 30.015 30.300 0.153 0.000 0.869 131 R HN 0.398 nan 8.270 nan 0.000 0.440 132 M N 0.967 120.628 119.600 0.102 0.000 2.086 132 M HA -0.197 4.283 4.480 -0.000 0.000 0.261 132 M C 2.183 178.502 176.300 0.031 0.000 1.067 132 M CA 1.762 57.127 55.300 0.109 0.000 1.116 132 M CB -0.176 32.488 32.600 0.107 0.000 1.348 132 M HN -0.097 nan 8.290 nan 0.000 0.407 133 Q N 0.244 120.019 119.800 -0.042 0.000 2.061 133 Q HA -0.232 4.108 4.340 -0.000 0.000 0.204 133 Q C 2.063 178.010 176.000 -0.088 0.000 0.984 133 Q CA 2.355 58.113 55.803 -0.076 0.000 0.846 133 Q CB -0.335 28.349 28.738 -0.090 0.000 0.902 133 Q HN 0.598 nan 8.270 nan 0.000 0.421 134 K N -1.267 119.061 120.400 -0.121 0.000 2.009 134 K HA -0.207 4.113 4.320 -0.000 0.000 0.210 134 K C 1.871 178.270 176.600 -0.336 0.000 1.049 134 K CA 1.667 57.814 56.287 -0.235 0.000 0.929 134 K CB -0.298 32.012 32.500 -0.317 0.000 0.714 134 K HN 0.279 nan 8.250 nan 0.000 0.440 135 Y N 0.991 121.118 120.300 -0.288 0.000 2.263 135 Y HA -0.092 4.458 4.550 -0.000 0.000 0.292 135 Y C 2.014 177.442 175.900 -0.788 0.000 1.130 135 Y CA 0.962 58.685 58.100 -0.628 0.000 1.179 135 Y CB -0.041 38.018 38.460 -0.668 0.000 0.998 135 Y HN 0.031 nan 8.280 nan 0.000 0.532 136 L N -0.141 120.960 121.223 -0.203 0.000 2.141 136 L HA -0.216 4.124 4.340 -0.000 0.000 0.209 136 L C 2.433 179.338 176.870 0.058 0.000 1.094 136 L CA 1.407 56.250 54.840 0.006 0.000 0.763 136 L CB -0.417 41.715 42.059 0.122 0.000 0.908 136 L HN 0.167 nan 8.230 nan 0.000 0.437 137 K N 0.818 121.200 120.400 -0.030 0.000 2.025 137 K HA -0.178 4.142 4.320 -0.000 0.000 0.207 137 K C 2.106 178.714 176.600 0.014 0.000 1.049 137 K CA 1.286 57.569 56.287 -0.007 0.000 0.933 137 K CB 0.112 32.581 32.500 -0.051 0.000 0.714 137 K HN 0.141 nan 8.250 nan 0.000 0.438 138 K N -0.404 119.957 120.400 -0.066 0.000 2.097 138 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 138 K C 1.770 178.530 176.600 0.266 0.000 1.049 138 K CA 1.209 57.503 56.287 0.011 0.000 0.933 138 K CB -0.090 32.344 32.500 -0.110 0.000 0.717 138 K HN 0.131 nan 8.250 nan 0.000 0.442 139 F N 0.874 120.933 119.950 0.183 0.000 2.710 139 F HA 0.103 4.630 4.527 -0.000 0.000 0.298 139 F C 0.894 176.852 175.800 0.263 0.000 1.137 139 F CA -0.187 57.981 58.000 0.280 0.000 1.444 139 F CB -0.509 38.718 39.000 0.379 0.000 1.111 139 F HN -0.191 nan 8.300 nan 0.000 0.580 140 S N -0.461 115.444 115.700 0.342 0.000 3.682 140 S HA -0.295 4.175 4.470 -0.000 0.000 0.354 140 S C -0.124 174.605 174.600 0.215 0.000 1.034 140 S CA 0.083 58.414 58.200 0.217 0.000 1.084 140 S CB -2.421 60.874 63.200 0.157 0.000 0.903 140 S HN 0.487 nan 8.310 nan 0.000 0.470 141 Y N 2.115 122.486 120.300 0.118 0.000 2.691 141 Y HA 0.445 4.995 4.550 -0.000 0.000 0.338 141 Y C 1.138 177.054 175.900 0.026 0.000 1.148 141 Y CA 1.144 59.259 58.100 0.025 0.000 1.430 141 Y CB -0.300 38.175 38.460 0.024 0.000 1.303 141 Y HN 0.644 nan 8.280 nan 0.000 0.499 142 G N 4.462 113.163 108.800 -0.164 0.000 2.547 142 G HA2 -0.445 3.515 3.960 -0.000 0.000 0.271 142 G HA3 -0.445 3.515 3.960 -0.000 0.000 0.271 142 G C 0.758 175.654 174.900 -0.006 0.000 1.209 142 G CA 0.404 45.436 45.100 -0.114 0.000 0.959 142 G HN 0.817 nan 8.290 nan 0.000 0.563 143 N N 0.724 119.429 118.700 0.008 0.000 2.494 143 N HA 0.011 4.751 4.740 -0.000 0.000 0.182 143 N C 1.157 176.682 175.510 0.025 0.000 1.076 143 N CA 1.556 54.613 53.050 0.012 0.000 0.908 143 N CB -0.216 38.273 38.487 0.003 0.000 0.967 143 N HN 1.132 nan 8.380 nan 0.000 0.449 144 Q N -1.183 118.653 119.800 0.059 0.000 2.493 144 Q HA -0.214 4.126 4.340 -0.000 0.000 0.278 144 Q C -1.167 174.822 176.000 -0.017 0.000 1.216 144 Q CA 0.549 56.383 55.803 0.053 0.000 0.875 144 Q CB -2.558 26.203 28.738 0.038 0.000 1.262 144 Q HN 0.590 nan 8.270 nan 0.000 0.468 145 N N 0.878 119.565 118.700 -0.021 0.000 2.527 145 N HA 0.385 5.125 4.740 -0.000 0.000 0.236 145 N C 0.712 176.132 175.510 -0.151 0.000 0.999 145 N CA -0.230 52.779 53.050 -0.067 0.000 0.935 145 N CB 0.556 39.027 38.487 -0.026 0.000 1.132 145 N HN 0.380 nan 8.380 nan 0.000 0.511 146 I N -0.361 120.010 120.570 -0.331 0.000 3.855 146 I HA 0.342 4.511 4.170 -0.000 0.000 0.327 146 I C -0.186 175.644 176.117 -0.480 0.000 1.359 146 I CA -0.408 60.404 61.300 -0.814 0.000 1.142 146 I CB 0.229 37.574 38.000 -1.093 0.000 1.041 146 I HN 0.141 nan 8.210 nan 0.000 0.403 147 S N 1.704 117.294 115.700 -0.184 0.000 2.592 147 S HA 0.578 5.048 4.470 -0.000 0.000 0.271 147 S C 1.036 175.651 174.600 0.024 0.000 1.326 147 S CA 0.309 58.467 58.200 -0.070 0.000 1.024 147 S CB 1.166 64.339 63.200 -0.046 0.000 0.921 147 S HN 0.771 nan 8.310 nan 0.000 0.527 148 G N 0.452 109.276 108.800 0.040 0.000 2.151 148 G HA2 0.352 4.312 3.960 -0.000 0.000 0.156 148 G HA3 0.352 4.312 3.960 -0.000 0.000 0.156 148 G C 0.383 175.341 174.900 0.096 0.000 1.017 148 G CA -0.241 44.899 45.100 0.067 0.000 0.686 148 G HN 1.722 nan 8.290 nan 0.000 0.503 149 G N -1.347 107.510 108.800 0.096 0.000 3.190 149 G HA2 0.159 4.119 3.960 -0.000 0.000 0.686 149 G HA3 0.159 4.119 3.960 -0.000 0.000 0.686 149 G C 0.594 175.630 174.900 0.228 0.000 1.033 149 G CA -0.026 45.142 45.100 0.113 0.000 0.797 149 G HN 1.480 nan 8.290 nan 0.000 0.567 150 I N 0.917 121.608 120.570 0.201 0.000 2.567 150 I HA -0.017 4.153 4.170 -0.000 0.000 0.257 150 I C 1.926 178.239 176.117 0.326 0.000 1.184 150 I CA 2.458 63.948 61.300 0.316 0.000 1.451 150 I CB 0.013 38.115 38.000 0.169 0.000 1.089 150 I HN 0.645 nan 8.210 nan 0.000 0.441 151 D N -0.994 119.492 120.400 0.143 0.000 2.395 151 D HA 0.027 4.667 4.640 -0.000 0.000 0.213 151 D C 1.090 177.347 176.300 -0.072 0.000 1.110 151 D CA 0.069 54.085 54.000 0.026 0.000 0.835 151 D CB -0.164 40.655 40.800 0.032 0.000 0.965 151 D HN 0.533 nan 8.370 nan 0.000 0.505 152 K N -0.185 120.167 120.400 -0.079 0.000 2.608 152 K HA 0.108 4.428 4.320 -0.000 0.000 0.209 152 K C 0.658 177.172 176.600 -0.142 0.000 1.369 152 K CA -0.383 55.832 56.287 -0.120 0.000 1.029 152 K CB -0.764 31.718 32.500 -0.031 0.000 1.139 152 K HN 0.116 nan 8.250 nan 0.000 0.623 153 F N 0.966 120.861 119.950 -0.092 0.000 2.333 153 F HA 0.172 4.699 4.527 -0.000 0.000 0.300 153 F C 1.818 177.512 175.800 -0.177 0.000 1.083 153 F CA 0.720 58.647 58.000 -0.122 0.000 1.395 153 F CB -0.247 38.672 39.000 -0.135 0.000 1.056 153 F HN 0.031 nan 8.300 nan 0.000 0.529 154 A N 0.096 122.471 122.820 -0.740 0.000 2.095 154 A HA 0.231 4.551 4.320 -0.000 0.000 0.212 154 A C 1.931 179.382 177.584 -0.221 0.000 1.162 154 A CA 0.827 52.530 52.037 -0.556 0.000 0.753 154 A CB -0.577 17.875 19.000 -0.913 0.000 0.840 154 A HN 0.469 nan 8.150 nan 0.000 0.468 155 L N -0.542 120.569 121.223 -0.186 0.000 2.388 155 L HA 0.220 4.560 4.340 -0.000 0.000 0.209 155 L C 1.540 178.385 176.870 -0.042 0.000 1.061 155 L CA 1.753 56.542 54.840 -0.084 0.000 0.834 155 L CB 0.175 42.183 42.059 -0.086 0.000 1.029 155 L HN 0.543 nan 8.230 nan 0.000 0.473 156 E N -2.493 117.684 120.200 -0.038 0.000 2.753 156 E HA 0.272 4.622 4.350 -0.000 0.000 0.218 156 E C 0.837 177.447 176.600 0.017 0.000 0.956 156 E CA 0.365 56.762 56.400 -0.006 0.000 1.244 156 E CB 0.018 29.713 29.700 -0.009 0.000 1.114 156 E HN 0.247 nan 8.360 nan 0.000 0.530 157 G N 1.136 109.953 108.800 0.028 0.000 3.286 157 G HA2 0.068 4.028 3.960 -0.000 0.000 0.173 157 G HA3 0.068 4.028 3.960 -0.000 0.000 0.173 157 G C 0.779 175.719 174.900 0.068 0.000 1.704 157 G CA 0.018 45.160 45.100 0.070 0.000 1.041 157 G HN 0.020 nan 8.290 nan 0.000 0.561 158 Q N -0.959 118.893 119.800 0.088 0.000 2.164 158 Q HA 0.245 4.585 4.340 -0.000 0.000 0.226 158 Q C -0.106 175.931 176.000 0.061 0.000 0.813 158 Q CA -0.464 55.372 55.803 0.055 0.000 0.978 158 Q CB 0.952 29.706 28.738 0.025 0.000 1.149 158 Q HN 0.249 nan 8.270 nan 0.000 0.489 159 L N 2.678 123.963 121.223 0.104 0.000 2.360 159 L HA 0.183 4.522 4.340 -0.000 0.000 0.276 159 L C -0.548 176.377 176.870 0.092 0.000 1.121 159 L CA 0.534 55.438 54.840 0.107 0.000 0.845 159 L CB 0.322 42.480 42.059 0.165 0.000 1.143 159 L HN -0.144 nan 8.230 nan 0.000 0.452 160 R N 6.349 126.892 120.500 0.071 0.000 2.561 160 R HA 0.563 4.903 4.340 -0.000 0.000 0.297 160 R C -1.242 175.072 176.300 0.022 0.000 0.969 160 R CA -0.642 55.499 56.100 0.068 0.000 0.879 160 R CB 1.940 32.256 30.300 0.027 0.000 1.178 160 R HN 0.730 nan 8.270 nan 0.000 0.445 161 I N 0.932 121.528 120.570 0.044 0.000 2.647 161 I HA 0.340 4.510 4.170 -0.000 0.000 0.295 161 I C -0.028 176.195 176.117 0.177 0.000 1.078 161 I CA -0.382 60.878 61.300 -0.067 0.000 1.048 161 I CB 2.175 39.909 38.000 -0.443 0.000 1.239 161 I HN 0.761 nan 8.210 nan 0.000 0.421 162 S N 5.130 120.906 115.700 0.127 0.000 2.687 162 S HA 0.600 5.070 4.470 -0.000 0.000 0.283 162 S C 1.010 175.810 174.600 0.332 0.000 1.170 162 S CA -0.004 58.350 58.200 0.257 0.000 1.008 162 S CB 1.746 65.013 63.200 0.113 0.000 1.026 162 S HN 0.821 nan 8.310 nan 0.000 0.541 163 A N 1.093 124.137 122.820 0.373 0.000 1.933 163 A HA 0.024 4.344 4.320 -0.000 0.000 0.218 163 A C 2.065 179.766 177.584 0.196 0.000 1.175 163 A CA 1.662 53.909 52.037 0.350 0.000 0.628 163 A CB -1.276 17.875 19.000 0.251 0.000 0.814 163 A HN 0.806 nan 8.150 nan 0.000 0.444 164 V N 0.327 120.319 119.914 0.131 0.000 2.427 164 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 164 V C 2.284 178.406 176.094 0.046 0.000 1.051 164 V CA 2.131 64.477 62.300 0.076 0.000 1.048 164 V CB -1.064 30.794 31.823 0.057 0.000 0.666 164 V HN 0.747 nan 8.190 nan 0.000 0.456 165 N N -0.602 118.119 118.700 0.035 0.000 2.120 165 N HA -0.214 4.526 4.740 -0.000 0.000 0.188 165 N C 2.023 177.523 175.510 -0.016 0.000 1.024 165 N CA 1.075 54.118 53.050 -0.013 0.000 0.852 165 N CB 0.020 38.465 38.487 -0.070 0.000 1.003 165 N HN 0.454 nan 8.380 nan 0.000 0.424 166 Q N 0.304 120.096 119.800 -0.014 0.000 2.030 166 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 166 Q C 2.428 178.468 176.000 0.066 0.000 0.986 166 Q CA 1.912 57.720 55.803 0.009 0.000 0.843 166 Q CB -0.573 28.173 28.738 0.014 0.000 0.904 166 Q HN 0.513 nan 8.270 nan 0.000 0.420 167 V N -1.404 118.533 119.914 0.038 0.000 2.407 167 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 167 V C 1.867 177.851 176.094 -0.183 0.000 1.055 167 V CA 1.895 64.180 62.300 -0.025 0.000 1.049 167 V CB -0.768 31.079 31.823 0.040 0.000 0.662 167 V HN 0.217 nan 8.190 nan 0.000 0.455 168 E N 0.033 120.169 120.200 -0.106 0.000 2.077 168 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 168 E C 1.908 178.425 176.600 -0.137 0.000 0.989 168 E CA 1.663 57.978 56.400 -0.140 0.000 0.800 168 E CB -0.306 29.365 29.700 -0.049 0.000 0.746 168 E HN 0.718 nan 8.360 nan 0.000 0.452 169 F N 1.371 121.214 119.950 -0.179 0.000 2.075 169 F HA -0.157 4.370 4.527 -0.000 0.000 0.297 169 F C 1.899 177.553 175.800 -0.244 0.000 1.113 169 F CA 1.317 59.224 58.000 -0.155 0.000 1.218 169 F CB -0.196 38.770 39.000 -0.057 0.000 0.984 169 F HN -0.097 nan 8.300 nan 0.000 0.472 170 L N 0.181 121.230 121.223 -0.290 0.000 2.131 170 L HA -0.192 4.147 4.340 -0.000 0.000 0.210 170 L C 2.519 178.950 176.870 -0.730 0.000 1.092 170 L CA 1.769 56.336 54.840 -0.456 0.000 0.759 170 L CB -0.852 41.152 42.059 -0.092 0.000 0.903 170 L HN 0.299 nan 8.230 nan 0.000 0.435 171 E N 0.023 119.664 120.200 -0.933 0.000 2.077 171 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 171 E C 2.204 178.442 176.600 -0.603 0.000 0.989 171 E CA 1.502 57.162 56.400 -1.232 0.000 0.800 171 E CB 0.128 29.005 29.700 -1.373 0.000 0.746 171 E HN 0.366 nan 8.360 nan 0.000 0.452 172 S N 0.724 116.115 115.700 -0.515 0.000 2.382 172 S HA -0.149 4.321 4.470 -0.000 0.000 0.228 172 S C 1.799 176.132 174.600 -0.446 0.000 1.027 172 S CA 0.918 58.883 58.200 -0.392 0.000 0.991 172 S CB -0.303 62.708 63.200 -0.316 0.000 0.823 172 S HN 0.276 nan 8.310 nan 0.000 0.469 173 L N 0.971 121.816 121.223 -0.631 0.000 2.017 173 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 173 L C 2.020 178.617 176.870 -0.456 0.000 1.073 173 L CA 1.860 56.346 54.840 -0.589 0.000 0.745 173 L CB -1.114 40.517 42.059 -0.713 0.000 0.894 173 L HN 0.375 nan 8.230 nan 0.000 0.432 174 Y N 0.071 119.962 120.300 -0.682 0.000 2.165 174 Y HA -0.210 4.340 4.550 -0.000 0.000 0.286 174 Y C 1.976 177.694 175.900 -0.303 0.000 1.155 174 Y CA 2.009 59.755 58.100 -0.590 0.000 1.164 174 Y CB -0.361 37.705 38.460 -0.655 0.000 0.978 174 Y HN 0.229 nan 8.280 nan 0.000 0.513 175 L N 1.026 122.038 121.223 -0.350 0.000 2.627 175 L HA -0.025 4.315 4.340 -0.000 0.000 0.233 175 L C 0.356 177.067 176.870 -0.265 0.000 1.144 175 L CA 0.501 55.147 54.840 -0.322 0.000 0.892 175 L CB -0.603 41.361 42.059 -0.159 0.000 1.039 175 L HN 0.296 nan 8.230 nan 0.000 0.442 176 N N 0.283 118.817 118.700 -0.276 0.000 2.714 176 N HA -0.230 4.510 4.740 -0.000 0.000 0.250 176 N C 0.740 176.157 175.510 -0.155 0.000 1.117 176 N CA 0.997 53.925 53.050 -0.204 0.000 0.719 176 N CB -0.917 37.471 38.487 -0.164 0.000 1.081 176 N HN 0.494 nan 8.380 nan 0.000 0.557 177 K N 0.137 120.435 120.400 -0.170 0.000 2.444 177 K HA 0.179 4.499 4.320 -0.000 0.000 0.193 177 K C 0.959 177.510 176.600 -0.082 0.000 1.024 177 K CA 0.135 56.353 56.287 -0.115 0.000 1.077 177 K CB 0.381 32.811 32.500 -0.116 0.000 0.833 177 K HN 0.240 nan 8.250 nan 0.000 0.517 178 L N 0.936 122.083 121.223 -0.127 0.000 2.467 178 L HA 0.000 4.340 4.340 -0.000 0.000 0.270 178 L C 1.019 177.954 176.870 0.108 0.000 1.205 178 L CA -0.135 54.672 54.840 -0.055 0.000 0.828 178 L CB 0.797 42.678 42.059 -0.296 0.000 1.101 178 L HN -0.031 nan 8.230 nan 0.000 0.479 179 S N 1.698 117.585 115.700 0.311 0.000 4.053 179 S HA 0.439 4.909 4.470 -0.000 0.000 0.184 179 S C -0.111 174.712 174.600 0.371 0.000 1.324 179 S CA -0.097 58.280 58.200 0.296 0.000 0.956 179 S CB -0.919 62.436 63.200 0.259 0.000 1.503 179 S HN 0.627 nan 8.310 nan 0.000 0.440 180 A N 1.506 124.465 122.820 0.232 0.000 2.581 180 A HA 0.721 5.041 4.320 -0.000 0.000 0.290 180 A C -0.088 177.542 177.584 0.078 0.000 1.119 180 A CA -0.670 51.476 52.037 0.182 0.000 0.670 180 A CB 0.471 19.578 19.000 0.178 0.000 1.280 180 A HN 0.802 nan 8.150 nan 0.000 0.425 181 S N 0.159 115.891 115.700 0.053 0.000 2.572 181 S HA 0.219 4.689 4.470 -0.000 0.000 0.279 181 S C 0.926 175.522 174.600 -0.007 0.000 1.341 181 S CA 0.454 58.666 58.200 0.020 0.000 1.043 181 S CB 1.051 64.261 63.200 0.016 0.000 0.887 181 S HN 0.930 nan 8.310 nan 0.000 0.516 182 K N 1.504 121.892 120.400 -0.020 0.000 2.032 182 K HA -0.228 4.091 4.320 -0.000 0.000 0.209 182 K C 2.131 178.710 176.600 -0.034 0.000 1.048 182 K CA 1.813 58.076 56.287 -0.041 0.000 0.927 182 K CB -0.373 32.100 32.500 -0.045 0.000 0.712 182 K HN 0.884 nan 8.250 nan 0.000 0.441 183 E N 0.334 120.521 120.200 -0.021 0.000 2.065 183 E HA -0.285 4.065 4.350 -0.000 0.000 0.201 183 E C 1.617 178.206 176.600 -0.018 0.000 1.016 183 E CA 1.806 58.196 56.400 -0.017 0.000 0.818 183 E CB -0.074 29.619 29.700 -0.011 0.000 0.749 183 E HN 0.344 nan 8.360 nan 0.000 0.453 184 N N 0.240 118.930 118.700 -0.016 0.000 2.244 184 N HA -0.127 4.613 4.740 -0.000 0.000 0.183 184 N C 1.775 177.272 175.510 -0.021 0.000 1.016 184 N CA 1.042 54.084 53.050 -0.015 0.000 0.866 184 N CB -0.162 38.319 38.487 -0.010 0.000 0.980 184 N HN 0.361 nan 8.380 nan 0.000 0.430 185 Q N 0.160 119.936 119.800 -0.039 0.000 2.167 185 Q HA 0.035 4.375 4.340 -0.000 0.000 0.202 185 Q C 2.064 178.043 176.000 -0.034 0.000 0.970 185 Q CA 0.653 56.416 55.803 -0.066 0.000 0.855 185 Q CB -0.004 28.667 28.738 -0.112 0.000 0.911 185 Q HN 0.341 nan 8.270 nan 0.000 0.438 186 L N 0.196 121.406 121.223 -0.022 0.000 2.017 186 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 186 L C 2.258 179.148 176.870 0.033 0.000 1.073 186 L CA 1.045 55.889 54.840 0.008 0.000 0.745 186 L CB -0.349 41.709 42.059 -0.001 0.000 0.894 186 L HN 0.222 nan 8.230 nan 0.000 0.432 187 I N -0.952 119.626 120.570 0.014 0.000 2.163 187 I HA -0.292 3.878 4.170 -0.000 0.000 0.243 187 I C 2.381 178.527 176.117 0.049 0.000 1.085 187 I CA 1.191 62.501 61.300 0.016 0.000 1.347 187 I CB -0.291 37.703 38.000 -0.009 0.000 1.044 187 I HN 0.020 nan 8.210 nan 0.000 0.408 188 V N 0.540 120.485 119.914 0.052 0.000 2.358 188 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 188 V C 2.381 178.550 176.094 0.125 0.000 1.047 188 V CA 1.654 64.001 62.300 0.079 0.000 1.035 188 V CB -0.656 31.198 31.823 0.051 0.000 0.658 188 V HN 0.364 nan 8.190 nan 0.000 0.452 189 K N -0.228 120.258 120.400 0.143 0.000 2.103 189 K HA -0.229 4.091 4.320 -0.000 0.000 0.207 189 K C 2.218 178.984 176.600 0.277 0.000 1.048 189 K CA 1.642 58.077 56.287 0.247 0.000 0.930 189 K CB -0.105 32.533 32.500 0.230 0.000 0.716 189 K HN 0.518 nan 8.250 nan 0.000 0.444 190 E N 0.295 120.608 120.200 0.189 0.000 2.112 190 E HA -0.080 4.269 4.350 -0.000 0.000 0.190 190 E C 1.775 178.443 176.600 0.114 0.000 0.979 190 E CA 0.520 57.015 56.400 0.158 0.000 0.814 190 E CB 0.074 29.837 29.700 0.104 0.000 0.762 190 E HN 0.280 nan 8.360 nan 0.000 0.460 191 A N 0.650 123.535 122.820 0.109 0.000 2.125 191 A HA -0.091 4.229 4.320 -0.000 0.000 0.219 191 A C 1.909 179.547 177.584 0.091 0.000 1.156 191 A CA 0.746 52.842 52.037 0.098 0.000 0.671 191 A CB -0.260 18.806 19.000 0.110 0.000 0.794 191 A HN 0.254 nan 8.150 nan 0.000 0.459 192 L N -0.275 121.010 121.223 0.104 0.000 2.585 192 L HA 0.090 4.430 4.340 -0.000 0.000 0.226 192 L C 0.065 176.928 176.870 -0.013 0.000 1.113 192 L CA -0.342 54.538 54.840 0.066 0.000 0.876 192 L CB 0.259 42.363 42.059 0.075 0.000 1.072 192 L HN 0.044 nan 8.230 nan 0.000 0.468 193 V N 1.143 121.028 119.914 -0.048 0.000 2.509 193 V HA -0.083 4.037 4.120 -0.000 0.000 0.297 193 V C 1.454 177.489 176.094 -0.098 0.000 1.014 193 V CA 1.269 63.434 62.300 -0.224 0.000 1.127 193 V CB 0.600 32.297 31.823 -0.211 0.000 0.925 193 V HN 0.488 nan 8.190 nan 0.000 0.480 194 T N 0.617 115.120 114.554 -0.085 0.000 2.954 194 T HA 0.266 4.616 4.350 -0.000 0.000 0.252 194 T C 0.323 175.037 174.700 0.022 0.000 0.983 194 T CA -0.092 62.022 62.100 0.024 0.000 0.941 194 T CB 0.549 69.501 68.868 0.140 0.000 1.141 194 T HN 0.604 nan 8.240 nan 0.000 0.500 195 E N 0.361 120.552 120.200 -0.015 0.000 2.291 195 E HA 0.614 4.964 4.350 -0.000 0.000 0.276 195 E C -1.950 174.593 176.600 -0.096 0.000 0.896 195 E CA -0.807 55.586 56.400 -0.012 0.000 0.774 195 E CB 2.067 31.823 29.700 0.094 0.000 1.227 195 E HN 0.368 nan 8.360 nan 0.000 0.413 196 A N 2.907 125.643 122.820 -0.139 0.000 2.319 196 A HA 0.850 5.170 4.320 -0.000 0.000 0.310 196 A C -0.997 176.424 177.584 -0.272 0.000 1.152 196 A CA -0.131 51.788 52.037 -0.195 0.000 0.783 196 A CB 1.408 20.328 19.000 -0.134 0.000 1.184 196 A HN 0.562 nan 8.150 nan 0.000 0.474 197 A N 3.289 125.846 122.820 -0.437 0.000 2.423 197 A HA 0.865 5.185 4.320 -0.000 0.000 0.304 197 A C -2.162 175.245 177.584 -0.295 0.000 1.104 197 A CA -1.717 50.046 52.037 -0.456 0.000 0.757 197 A CB 0.749 19.229 19.000 -0.867 0.000 1.313 197 A HN 0.446 nan 8.150 nan 0.000 0.423 198 P HA -0.143 nan 4.420 nan 0.000 0.217 198 P C 0.441 177.706 177.300 -0.058 0.000 1.148 198 P CA 1.739 64.784 63.100 -0.092 0.000 0.828 198 P CB 0.289 31.955 31.700 -0.057 0.000 0.783 199 E N -2.354 117.810 120.200 -0.061 0.000 2.389 199 E HA 0.086 4.436 4.350 -0.000 0.000 0.199 199 E C 0.292 176.976 176.600 0.140 0.000 0.978 199 E CA 0.171 56.603 56.400 0.053 0.000 0.912 199 E CB -0.322 29.446 29.700 0.114 0.000 0.907 199 E HN 0.438 nan 8.360 nan 0.000 0.494 200 Y N -1.198 119.112 120.300 0.017 0.000 2.562 200 Y HA 0.707 5.257 4.550 -0.000 0.000 0.345 200 Y C -1.457 174.439 175.900 -0.006 0.000 1.045 200 Y CA -2.032 56.080 58.100 0.021 0.000 1.028 200 Y CB 1.048 39.521 38.460 0.022 0.000 1.297 200 Y HN -0.138 nan 8.280 nan 0.000 0.463 201 L N 3.047 124.376 121.223 0.178 0.000 2.385 201 L HA 0.778 5.118 4.340 -0.000 0.000 0.273 201 L C -1.529 175.335 176.870 -0.010 0.000 0.990 201 L CA -0.787 54.055 54.840 0.002 0.000 0.821 201 L CB 2.111 44.155 42.059 -0.025 0.000 1.279 201 L HN 0.699 nan 8.230 nan 0.000 0.412 202 V N 4.620 124.465 119.914 -0.115 0.000 2.357 202 V HA 0.452 4.572 4.120 -0.000 0.000 0.284 202 V C -0.456 175.397 176.094 -0.401 0.000 1.018 202 V CA -0.648 61.582 62.300 -0.116 0.000 0.841 202 V CB 1.117 33.009 31.823 0.115 0.000 0.991 202 V HN 0.635 nan 8.190 nan 0.000 0.437 203 H N 3.384 122.139 119.070 -0.526 0.000 2.467 203 H HA 0.718 5.274 4.556 -0.000 0.000 0.326 203 H C -0.002 175.013 175.328 -0.521 0.000 1.094 203 H CA -0.252 55.381 56.048 -0.692 0.000 1.253 203 H CB 2.105 30.908 29.762 -1.597 0.000 1.439 203 H HN 0.727 nan 8.280 nan 0.000 0.479 204 S N 2.659 118.261 115.700 -0.165 0.000 2.596 204 S HA 0.583 5.052 4.470 -0.000 0.000 0.270 204 S C -1.175 173.435 174.600 0.016 0.000 1.155 204 S CA -1.070 57.037 58.200 -0.156 0.000 0.827 204 S CB 3.280 66.439 63.200 -0.068 0.000 1.130 204 S HN 0.503 nan 8.310 nan 0.000 0.467 205 K N 1.260 121.674 120.400 0.023 0.000 2.553 205 K HA 0.570 4.890 4.320 -0.000 0.000 0.250 205 K C -0.656 176.151 176.600 0.344 0.000 0.953 205 K CA -0.073 56.312 56.287 0.164 0.000 0.800 205 K CB 1.885 34.431 32.500 0.077 0.000 1.243 205 K HN 1.006 nan 8.250 nan 0.000 0.435 206 T N -0.089 114.711 114.554 0.411 0.000 2.899 206 T HA 0.809 5.158 4.350 -0.000 0.000 0.284 206 T C 0.363 175.281 174.700 0.364 0.000 1.004 206 T CA -0.625 61.755 62.100 0.466 0.000 1.043 206 T CB 1.549 70.621 68.868 0.340 0.000 1.013 206 T HN 0.576 nan 8.240 nan 0.000 0.518 207 G N 0.505 109.584 108.800 0.464 0.000 2.731 207 G HA2 0.585 4.545 3.960 -0.000 0.000 0.298 207 G HA3 0.585 4.545 3.960 -0.000 0.000 0.298 207 G C -2.031 173.215 174.900 0.576 0.000 1.424 207 G CA -0.753 44.629 45.100 0.469 0.000 1.029 207 G HN 0.710 nan 8.290 nan 0.000 0.518 208 F N 2.597 122.710 119.950 0.273 0.000 2.787 208 F HA 0.436 4.963 4.527 -0.000 0.000 0.340 208 F C 0.789 176.694 175.800 0.175 0.000 1.232 208 F CA -1.203 56.922 58.000 0.209 0.000 1.051 208 F CB 1.865 40.959 39.000 0.158 0.000 1.330 208 F HN 0.487 nan 8.300 nan 0.000 0.522 209 S N 3.039 118.664 115.700 -0.125 0.000 2.558 209 S HA 0.612 5.082 4.470 -0.000 0.000 0.217 209 S C 0.820 175.155 174.600 -0.442 0.000 0.975 209 S CA 0.324 58.413 58.200 -0.185 0.000 0.912 209 S CB -0.426 62.787 63.200 0.021 0.000 0.776 209 S HN 1.937 nan 8.310 nan 0.000 0.526 210 G N 0.375 108.543 108.800 -1.052 0.000 2.408 210 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.682 210 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.682 210 G C 0.223 174.948 174.900 -0.291 0.000 1.303 210 G CA -0.234 44.388 45.100 -0.797 0.000 0.966 210 G HN 1.024 nan 8.290 nan 0.000 0.560 211 V N -1.181 118.721 119.914 -0.020 0.000 2.951 211 V HA 0.496 4.616 4.120 -0.000 0.000 0.255 211 V C 2.381 178.517 176.094 0.071 0.000 1.088 211 V CA 1.951 64.329 62.300 0.132 0.000 1.109 211 V CB -0.938 30.976 31.823 0.152 0.000 0.724 211 V HN 2.961 nan 8.190 nan 0.000 0.471 212 G N 1.472 110.288 108.800 0.025 0.000 2.583 212 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.292 212 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.292 212 G C 0.233 175.153 174.900 0.033 0.000 1.203 212 G CA 1.426 46.543 45.100 0.027 0.000 0.987 212 G HN 1.484 nan 8.290 nan 0.000 0.554 213 T N -2.062 112.513 114.554 0.036 0.000 2.773 213 T HA 0.682 5.032 4.350 -0.000 0.000 0.278 213 T C 1.254 175.976 174.700 0.035 0.000 1.011 213 T CA 0.655 62.774 62.100 0.033 0.000 1.014 213 T CB 1.894 70.778 68.868 0.027 0.000 1.293 213 T HN 1.131 nan 8.240 nan 0.000 0.554 214 E N 1.037 121.255 120.200 0.030 0.000 2.150 214 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 214 E C 1.764 178.381 176.600 0.028 0.000 0.985 214 E CA 2.023 58.440 56.400 0.029 0.000 0.814 214 E CB -0.660 29.054 29.700 0.024 0.000 0.752 214 E HN 0.658 nan 8.360 nan 0.000 0.466 215 S N -0.189 115.527 115.700 0.027 0.000 2.483 215 S HA 0.084 4.554 4.470 -0.000 0.000 0.221 215 S C 0.419 175.037 174.600 0.031 0.000 1.030 215 S CA -0.082 58.134 58.200 0.026 0.000 0.925 215 S CB -0.165 63.048 63.200 0.022 0.000 0.795 215 S HN 0.134 nan 8.310 nan 0.000 0.511 216 N N 2.882 121.602 118.700 0.034 0.000 2.776 216 N HA 0.483 5.223 4.740 -0.000 0.000 0.245 216 N C -3.170 172.369 175.510 0.048 0.000 1.121 216 N CA -1.345 51.730 53.050 0.041 0.000 0.852 216 N CB 1.447 39.956 38.487 0.038 0.000 1.142 216 N HN 0.241 nan 8.380 nan 0.000 0.514 217 P HA 0.174 nan 4.420 nan 0.000 0.272 217 P C 0.655 177.993 177.300 0.064 0.000 1.230 217 P CA -0.320 62.813 63.100 0.055 0.000 0.788 217 P CB 0.701 32.428 31.700 0.045 0.000 0.949 218 G N -0.058 108.787 108.800 0.075 0.000 2.588 218 G HA2 0.458 4.418 3.960 -0.000 0.000 0.281 218 G HA3 0.458 4.418 3.960 -0.000 0.000 0.281 218 G C -0.990 173.951 174.900 0.069 0.000 1.236 218 G CA -0.386 44.761 45.100 0.078 0.000 0.969 218 G HN 0.489 nan 8.290 nan 0.000 0.504 219 V N -0.653 119.307 119.914 0.076 0.000 2.680 219 V HA 0.798 4.918 4.120 -0.000 0.000 0.309 219 V C -0.205 175.970 176.094 0.136 0.000 1.052 219 V CA -0.337 61.938 62.300 -0.041 0.000 0.908 219 V CB 1.539 33.261 31.823 -0.169 0.000 1.001 219 V HN 1.268 nan 8.190 nan 0.000 0.431 220 A N 5.608 128.447 122.820 0.032 0.000 2.371 220 A HA 0.859 5.178 4.320 -0.000 0.000 0.311 220 A C -1.638 176.021 177.584 0.126 0.000 1.068 220 A CA -0.567 51.605 52.037 0.224 0.000 0.744 220 A CB 1.016 20.134 19.000 0.197 0.000 1.239 220 A HN 0.881 nan 8.150 nan 0.000 0.435 221 W N 0.372 121.859 121.300 0.311 0.000 2.706 221 W HA 0.659 5.319 4.660 -0.000 0.000 0.346 221 W C -0.885 175.962 176.519 0.548 0.000 1.071 221 W CA 0.067 57.639 57.345 0.378 0.000 1.206 221 W CB 1.775 31.407 29.460 0.287 0.000 1.413 221 W HN 0.701 nan 8.180 nan 0.000 0.542 222 W N 4.452 126.175 121.300 0.705 0.000 2.802 222 W HA 0.564 5.224 4.660 -0.000 0.000 0.331 222 W C -1.399 175.509 176.519 0.648 0.000 1.021 222 W CA -1.417 56.265 57.345 0.563 0.000 1.259 222 W CB 0.782 30.486 29.460 0.407 0.000 1.323 222 W HN 0.264 nan 8.180 nan 0.000 0.432 223 V N 4.102 124.111 119.914 0.159 0.000 2.960 223 V HA 1.099 5.219 4.120 -0.000 0.000 0.315 223 V C 0.087 175.721 176.094 -0.767 0.000 1.087 223 V CA -0.125 62.053 62.300 -0.202 0.000 0.982 223 V CB 1.193 33.019 31.823 0.005 0.000 1.039 223 V HN 1.121 nan 8.190 nan 0.000 0.437 224 G N 1.124 109.214 108.800 -1.185 0.000 2.368 224 G HA2 0.450 4.410 3.960 -0.000 0.000 0.269 224 G HA3 0.450 4.410 3.960 -0.000 0.000 0.269 224 G C -1.797 172.745 174.900 -0.596 0.000 1.291 224 G CA -0.078 44.535 45.100 -0.811 0.000 0.903 224 G HN 2.221 nan 8.290 nan 0.000 0.483 225 W N -1.002 120.091 121.300 -0.345 0.000 3.137 225 W HA 0.741 5.401 4.660 -0.000 0.000 0.324 225 W C -1.555 175.055 176.519 0.151 0.000 1.253 225 W CA -1.372 55.929 57.345 -0.073 0.000 1.183 225 W CB 1.345 30.679 29.460 -0.211 0.000 1.424 225 W HN 0.567 nan 8.180 nan 0.000 0.566 226 V N 2.459 122.528 119.914 0.259 0.000 2.409 226 V HA 0.293 4.413 4.120 -0.000 0.000 0.291 226 V C -0.502 175.704 176.094 0.187 0.000 1.020 226 V CA -0.874 61.537 62.300 0.185 0.000 0.848 226 V CB 1.304 33.221 31.823 0.156 0.000 0.990 226 V HN 0.607 nan 8.190 nan 0.000 0.430 227 E N 4.399 124.717 120.200 0.198 0.000 2.044 227 E HA 0.366 4.716 4.350 -0.000 0.000 0.282 227 E C -0.352 176.370 176.600 0.204 0.000 1.031 227 E CA -0.342 56.167 56.400 0.182 0.000 0.824 227 E CB 1.065 30.918 29.700 0.256 0.000 1.076 227 E HN 0.324 nan 8.360 nan 0.000 0.395 228 K N 4.318 124.835 120.400 0.195 0.000 2.463 228 K HA 0.138 4.458 4.320 -0.000 0.000 0.255 228 K C -0.176 176.520 176.600 0.159 0.000 0.942 228 K CA -0.246 56.171 56.287 0.216 0.000 0.814 228 K CB 0.854 33.497 32.500 0.237 0.000 1.122 228 K HN 0.546 nan 8.250 nan 0.000 0.425 229 E N -0.063 120.219 120.200 0.136 0.000 3.259 229 E HA -0.277 4.073 4.350 -0.000 0.000 0.332 229 E C 0.515 177.164 176.600 0.082 0.000 1.477 229 E CA 2.231 58.691 56.400 0.099 0.000 1.742 229 E CB -1.133 28.622 29.700 0.092 0.000 1.842 229 E HN 0.807 nan 8.360 nan 0.000 0.499 230 T N -0.960 113.630 114.554 0.060 0.000 3.122 230 T HA 0.283 4.633 4.350 -0.000 0.000 0.250 230 T C 0.398 175.104 174.700 0.011 0.000 1.067 230 T CA 0.671 62.799 62.100 0.047 0.000 0.966 230 T CB 0.288 69.180 68.868 0.041 0.000 1.002 230 T HN 0.218 nan 8.240 nan 0.000 0.542 231 E N 1.295 121.483 120.200 -0.019 0.000 2.204 231 E HA 0.534 4.884 4.350 -0.000 0.000 0.276 231 E C -1.145 175.309 176.600 -0.243 0.000 0.974 231 E CA -0.831 55.473 56.400 -0.161 0.000 0.815 231 E CB 1.635 31.208 29.700 -0.211 0.000 1.119 231 E HN 0.154 nan 8.360 nan 0.000 0.393 232 V N 4.385 124.037 119.914 -0.437 0.000 2.495 232 V HA 0.390 4.510 4.120 -0.000 0.000 0.298 232 V C -1.067 174.546 176.094 -0.802 0.000 1.031 232 V CA -0.822 61.127 62.300 -0.584 0.000 0.871 232 V CB 0.923 32.238 31.823 -0.848 0.000 0.988 232 V HN 0.595 nan 8.190 nan 0.000 0.432 233 Y N 3.938 123.996 120.300 -0.403 0.000 2.345 233 Y HA 0.639 5.189 4.550 -0.000 0.000 0.331 233 Y C -0.299 175.472 175.900 -0.215 0.000 0.959 233 Y CA -0.737 57.227 58.100 -0.227 0.000 1.204 233 Y CB 1.251 39.698 38.460 -0.021 0.000 1.135 233 Y HN 0.535 nan 8.280 nan 0.000 0.477 234 F N 4.970 125.046 119.950 0.210 0.000 2.394 234 F HA 0.504 5.031 4.527 -0.000 0.000 0.340 234 F C -0.192 175.718 175.800 0.184 0.000 1.105 234 F CA -1.148 56.937 58.000 0.141 0.000 1.124 234 F CB 0.536 39.521 39.000 -0.024 0.000 1.145 234 F HN 0.305 nan 8.300 nan 0.000 0.505 235 F N 0.661 120.736 119.950 0.207 0.000 2.588 235 F HA 0.933 5.460 4.527 -0.000 0.000 0.310 235 F C -1.234 174.631 175.800 0.107 0.000 1.082 235 F CA -1.585 56.432 58.000 0.028 0.000 0.929 235 F CB 1.497 40.514 39.000 0.028 0.000 1.254 235 F HN 0.577 nan 8.300 nan 0.000 0.455 236 A N 3.501 126.476 122.820 0.257 0.000 2.375 236 A HA 0.733 5.053 4.320 -0.000 0.000 0.295 236 A C -2.272 175.655 177.584 0.572 0.000 1.066 236 A CA -0.501 51.774 52.037 0.397 0.000 0.722 236 A CB 0.910 20.110 19.000 0.334 0.000 1.206 236 A HN 0.951 nan 8.150 nan 0.000 0.435 237 F N 3.461 123.771 119.950 0.600 0.000 2.520 237 F HA 0.716 5.243 4.527 -0.000 0.000 0.322 237 F C -0.430 175.525 175.800 0.259 0.000 1.103 237 F CA -0.547 57.772 58.000 0.532 0.000 0.926 237 F CB 1.920 41.314 39.000 0.657 0.000 1.154 237 F HN 0.769 nan 8.300 nan 0.000 0.453 238 N N 4.924 123.135 118.700 -0.814 0.000 2.525 238 N HA 0.734 5.474 4.740 -0.000 0.000 0.270 238 N C -1.659 173.200 175.510 -1.084 0.000 1.321 238 N CA -0.942 51.506 53.050 -1.004 0.000 0.797 238 N CB 1.993 39.555 38.487 -1.542 0.000 1.529 238 N HN 0.739 nan 8.380 nan 0.000 0.491 239 M N -1.789 117.406 119.600 -0.675 0.000 2.465 239 M HA 0.545 5.025 4.480 -0.000 0.000 0.284 239 M C -2.011 174.125 176.300 -0.273 0.000 1.212 239 M CA -0.867 54.207 55.300 -0.377 0.000 0.910 239 M CB 2.103 34.661 32.600 -0.070 0.000 1.725 239 M HN 0.184 nan 8.290 nan 0.000 0.477 240 D N 2.948 123.238 120.400 -0.182 0.000 2.383 240 D HA 0.475 5.115 4.640 -0.000 0.000 0.252 240 D C -0.962 175.333 176.300 -0.008 0.000 1.166 240 D CA 0.409 54.356 54.000 -0.089 0.000 0.879 240 D CB 1.473 42.248 40.800 -0.042 0.000 1.164 240 D HN 0.694 nan 8.370 nan 0.000 0.462 241 I N 1.067 121.661 120.570 0.041 0.000 2.533 241 I HA 0.174 4.344 4.170 -0.000 0.000 0.290 241 I C -0.508 175.680 176.117 0.118 0.000 1.056 241 I CA -0.616 60.737 61.300 0.088 0.000 1.057 241 I CB 1.712 39.792 38.000 0.133 0.000 1.240 241 I HN 0.190 nan 8.210 nan 0.000 0.423 242 D N 4.387 124.840 120.400 0.088 0.000 2.500 242 D HA 0.166 4.806 4.640 -0.000 0.000 0.218 242 D C -0.180 176.172 176.300 0.087 0.000 1.140 242 D CA -0.060 53.992 54.000 0.087 0.000 0.830 242 D CB 0.307 41.141 40.800 0.057 0.000 1.055 242 D HN 0.279 nan 8.370 nan 0.000 0.512 243 N N 0.578 119.321 118.700 0.073 0.000 2.336 243 N HA 0.066 4.806 4.740 -0.000 0.000 0.290 243 N C -0.035 175.481 175.510 0.011 0.000 1.058 243 N CA -0.200 52.880 53.050 0.049 0.000 0.865 243 N CB 2.068 40.567 38.487 0.021 0.000 1.581 243 N HN -0.092 nan 8.380 nan 0.000 0.480 244 E N 0.496 120.703 120.200 0.012 0.000 2.333 244 E HA -0.125 4.225 4.350 -0.000 0.000 0.198 244 E C 1.392 177.923 176.600 -0.115 0.000 1.007 244 E CA 1.001 57.351 56.400 -0.084 0.000 0.845 244 E CB 0.266 29.953 29.700 -0.021 0.000 0.766 244 E HN 0.671 nan 8.360 nan 0.000 0.507 245 S N 0.808 116.466 115.700 -0.069 0.000 2.419 245 S HA -0.074 4.396 4.470 -0.000 0.000 0.233 245 S C 1.601 176.147 174.600 -0.090 0.000 1.016 245 S CA 0.704 58.860 58.200 -0.073 0.000 0.974 245 S CB 0.032 63.204 63.200 -0.047 0.000 0.786 245 S HN 0.049 nan 8.310 nan 0.000 0.492 246 K N 0.597 120.944 120.400 -0.088 0.000 2.404 246 K HA 0.315 4.634 4.320 -0.000 0.000 0.194 246 K C 1.472 177.995 176.600 -0.128 0.000 1.023 246 K CA -0.074 56.161 56.287 -0.087 0.000 1.094 246 K CB -0.306 32.166 32.500 -0.047 0.000 0.841 246 K HN 0.334 nan 8.250 nan 0.000 0.523 247 L N 2.304 123.411 121.223 -0.194 0.000 2.056 247 L HA -0.046 4.294 4.340 -0.000 0.000 0.207 247 L C -1.132 175.608 176.870 -0.217 0.000 1.078 247 L CA 1.691 56.367 54.840 -0.272 0.000 0.749 247 L CB -1.058 40.736 42.059 -0.442 0.000 0.901 247 L HN 0.016 nan 8.230 nan 0.000 0.433 248 P HA -0.147 nan 4.420 nan 0.000 0.223 248 P C 1.840 178.989 177.300 -0.251 0.000 1.144 248 P CA 1.169 64.139 63.100 -0.218 0.000 0.783 248 P CB -0.097 31.490 31.700 -0.188 0.000 0.771 249 L N -0.457 120.640 121.223 -0.211 0.000 2.456 249 L HA -0.094 4.246 4.340 -0.000 0.000 0.224 249 L C 2.590 179.273 176.870 -0.313 0.000 1.148 249 L CA 0.862 55.563 54.840 -0.232 0.000 0.825 249 L CB -0.582 41.394 42.059 -0.138 0.000 0.937 249 L HN 0.086 nan 8.230 nan 0.000 0.450 250 R N 0.008 120.363 120.500 -0.242 0.000 2.189 250 R HA -0.121 4.218 4.340 -0.000 0.000 0.218 250 R C 1.812 177.785 176.300 -0.545 0.000 1.074 250 R CA 1.003 56.972 56.100 -0.218 0.000 0.991 250 R CB -0.132 30.214 30.300 0.076 0.000 0.883 250 R HN 0.271 nan 8.270 nan 0.000 0.457 251 K N 0.763 120.769 120.400 -0.656 0.000 2.214 251 K HA 0.049 4.369 4.320 -0.000 0.000 0.201 251 K C 2.282 178.404 176.600 -0.798 0.000 1.049 251 K CA 1.023 56.705 56.287 -1.008 0.000 0.978 251 K CB 0.316 32.197 32.500 -1.032 0.000 0.842 251 K HN 0.248 nan 8.250 nan 0.000 0.474 252 S N 1.378 116.720 115.700 -0.596 0.000 2.368 252 S HA -0.115 4.355 4.470 -0.000 0.000 0.224 252 S C 2.060 176.343 174.600 -0.528 0.000 1.029 252 S CA 0.863 58.773 58.200 -0.484 0.000 0.988 252 S CB -0.561 62.423 63.200 -0.360 0.000 0.838 252 S HN 0.138 nan 8.310 nan 0.000 0.462 253 I N 2.951 123.138 120.570 -0.637 0.000 2.113 253 I HA -0.086 4.084 4.170 -0.000 0.000 0.238 253 I C -0.455 175.157 176.117 -0.842 0.000 1.070 253 I CA 1.224 62.092 61.300 -0.719 0.000 1.332 253 I CB -1.363 36.154 38.000 -0.805 0.000 1.044 253 I HN 0.265 nan 8.210 nan 0.000 0.402 254 P HA -0.124 nan 4.420 nan 0.000 0.218 254 P C 1.576 178.391 177.300 -0.809 0.000 1.149 254 P CA 1.610 64.022 63.100 -1.147 0.000 0.817 254 P CB -0.261 31.015 31.700 -0.706 0.000 0.785 255 T N 0.695 114.913 114.554 -0.559 0.000 2.652 255 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 255 T C 1.849 176.302 174.700 -0.411 0.000 1.039 255 T CA 1.584 63.437 62.100 -0.413 0.000 1.153 255 T CB -0.528 68.106 68.868 -0.389 0.000 0.863 255 T HN 0.232 nan 8.240 nan 0.000 0.428 256 K N 0.331 120.479 120.400 -0.420 0.000 2.152 256 K HA -0.028 4.292 4.320 -0.000 0.000 0.206 256 K C 2.171 178.552 176.600 -0.363 0.000 1.048 256 K CA 1.121 57.203 56.287 -0.343 0.000 0.933 256 K CB -0.309 32.003 32.500 -0.314 0.000 0.721 256 K HN 0.358 nan 8.250 nan 0.000 0.447 257 I N 0.429 120.674 120.570 -0.541 0.000 2.202 257 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 257 I C 2.330 178.155 176.117 -0.486 0.000 1.091 257 I CA 1.264 62.186 61.300 -0.630 0.000 1.368 257 I CB -0.115 37.194 38.000 -1.150 0.000 1.058 257 I HN 0.161 nan 8.210 nan 0.000 0.410 258 M N -0.182 119.114 119.600 -0.506 0.000 2.296 258 M HA -0.161 4.319 4.480 -0.000 0.000 0.265 258 M C 2.046 178.160 176.300 -0.311 0.000 1.064 258 M CA 1.488 56.562 55.300 -0.376 0.000 1.109 258 M CB -0.275 32.090 32.600 -0.393 0.000 1.396 258 M HN 0.197 nan 8.290 nan 0.000 0.430 259 E N 0.046 120.075 120.200 -0.285 0.000 2.047 259 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 259 E C 2.086 178.594 176.600 -0.154 0.000 0.987 259 E CA 1.735 58.007 56.400 -0.214 0.000 0.799 259 E CB -0.059 29.526 29.700 -0.191 0.000 0.752 259 E HN 0.516 nan 8.360 nan 0.000 0.449 260 S N 0.873 116.490 115.700 -0.138 0.000 2.453 260 S HA -0.082 4.388 4.470 -0.000 0.000 0.231 260 S C 1.626 176.213 174.600 -0.021 0.000 1.005 260 S CA 0.640 58.803 58.200 -0.061 0.000 0.949 260 S CB 0.008 63.192 63.200 -0.027 0.000 0.774 260 S HN 0.113 nan 8.310 nan 0.000 0.510 261 E N 1.109 121.277 120.200 -0.053 0.000 2.427 261 E HA 0.145 4.495 4.350 -0.000 0.000 0.196 261 E C 1.453 178.005 176.600 -0.079 0.000 1.028 261 E CA 0.628 57.016 56.400 -0.020 0.000 0.864 261 E CB -0.384 29.297 29.700 -0.033 0.000 0.813 261 E HN 0.757 nan 8.360 nan 0.000 0.514 262 G N 1.337 110.068 108.800 -0.114 0.000 2.136 262 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.242 262 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.242 262 G C 0.925 175.724 174.900 -0.170 0.000 0.989 262 G CA 0.549 45.585 45.100 -0.107 0.000 0.682 262 G HN 0.324 nan 8.290 nan 0.000 0.522 263 I N 0.280 120.678 120.570 -0.287 0.000 2.270 263 I HA 0.238 4.408 4.170 -0.000 0.000 0.239 263 I C 1.728 177.553 176.117 -0.486 0.000 1.080 263 I CA 1.378 62.438 61.300 -0.400 0.000 1.383 263 I CB -0.070 37.564 38.000 -0.610 0.000 1.097 263 I HN 0.493 nan 8.210 nan 0.000 0.420 264 I N -1.347 118.894 120.570 -0.548 0.000 2.797 264 I HA 0.790 4.960 4.170 -0.000 0.000 0.307 264 I C 0.357 176.239 176.117 -0.391 0.000 1.033 264 I CA -0.703 60.089 61.300 -0.847 0.000 1.071 264 I CB 1.452 38.983 38.000 -0.782 0.000 1.255 264 I HN 0.275 nan 8.210 nan 0.000 0.445 265 G N 0.000 108.700 108.800 -0.166 0.000 5.446 265 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 265 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 265 G CA 0.000 45.120 45.100 0.034 0.000 0.502 265 G HN 0.000 nan 8.290 nan 0.000 0.925