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 1kct_1_A DATA FIRST_RESID 20 DATA SEQUENCE HPTFNKITPN LAEFAFSLYR QLAHQSNSTN IFFSPVSIAA AFAMLSLGAK DATA SEQUENCE GDTHDEILEG LNFNLTEIPE AQIHEGFQEL LRTLNQPDSQ LQLTTGNGLF DATA SEQUENCE LSEGLKLVDK FLEDVKKLYH SEAFTVNFGD TEEAKKQIND YVEKGTQGKI DATA SEQUENCE VDLVKELDRD TVFALVNYIF FKGKWERPFE VKDTEEEDFH VDQVTTVKVP DATA SEQUENCE MMKRLGMFNI QHCKKLSSWV LLMKYLGNAT AIFFLPDEGK LQHLENELTH DATA SEQUENCE DIITKFLENE DRRSASLHLP KLSITGTYDL KSVLGQLGIT KVFSNGADLS DATA SEQUENCE GVTEEAPLKL SKAVHKAVLT IDEKGTEAAG AMFLEAIPMS IPPEVKFNKP DATA SEQUENCE FVFLMIEQNT KSPLFMGKVV NPTQK 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 20 H HA 0.000 nan 4.556 nan 0.000 0.296 20 H C 0.000 175.113 175.328 -0.359 0.000 0.993 20 H CA 0.000 55.945 56.048 -0.172 0.000 1.023 20 H CB 0.000 29.673 29.762 -0.148 0.000 1.292 21 P HA 0.056 nan 4.420 nan 0.000 0.252 21 P C 1.313 178.076 177.300 -0.895 0.000 1.694 21 P CA 0.947 63.575 63.100 -0.787 0.000 1.163 21 P CB -0.456 31.177 31.700 -0.112 0.000 1.934 22 T N -1.349 112.582 114.554 -1.040 0.000 2.867 22 T HA -0.174 4.174 4.350 -0.002 0.000 0.268 22 T C 1.432 175.872 174.700 -0.434 0.000 1.057 22 T CA 0.853 62.603 62.100 -0.584 0.000 1.136 22 T CB -1.051 67.572 68.868 -0.408 0.000 0.874 22 T HN 0.164 nan 8.240 nan 0.000 0.466 23 F N 1.750 121.680 119.950 -0.033 0.000 2.407 23 F HA 0.308 4.834 4.527 -0.003 0.000 0.299 23 F C 1.975 177.779 175.800 0.006 0.000 1.097 23 F CA -0.724 57.273 58.000 -0.004 0.000 1.422 23 F CB -1.515 37.502 39.000 0.028 0.000 1.067 23 F HN 0.120 nan 8.300 nan 0.000 0.539 24 N N 1.646 120.542 118.700 0.326 0.000 2.058 24 N HA -0.187 4.552 4.740 -0.002 0.000 0.191 24 N C 1.571 177.144 175.510 0.105 0.000 1.037 24 N CA 1.655 54.857 53.050 0.253 0.000 0.848 24 N CB -0.186 38.399 38.487 0.164 0.000 1.021 24 N HN 0.405 nan 8.380 nan 0.000 0.422 25 K N 0.591 120.993 120.400 0.003 0.000 2.360 25 K HA -0.133 4.186 4.320 -0.002 0.000 0.201 25 K C 1.785 178.420 176.600 0.059 0.000 1.046 25 K CA 0.941 57.214 56.287 -0.022 0.000 0.940 25 K CB -0.039 32.379 32.500 -0.136 0.000 0.748 25 K HN 0.420 nan 8.250 nan 0.000 0.465 26 I N -3.722 116.908 120.570 0.100 0.000 4.244 26 I HA 0.074 4.243 4.170 -0.002 0.000 0.318 26 I C 1.876 178.159 176.117 0.278 0.000 1.282 26 I CA 0.411 61.912 61.300 0.335 0.000 1.276 26 I CB 0.192 38.229 38.000 0.062 0.000 1.183 26 I HN -0.228 nan 8.210 nan 0.000 0.431 27 T N 1.954 116.628 114.554 0.201 0.000 2.788 27 T HA 0.041 4.389 4.350 -0.002 0.000 0.268 27 T C -0.581 174.174 174.700 0.092 0.000 1.044 27 T CA 2.414 64.613 62.100 0.164 0.000 1.139 27 T CB -0.698 68.273 68.868 0.171 0.000 0.867 27 T HN 0.374 nan 8.240 nan 0.000 0.454 28 P HA 0.119 nan 4.420 nan 0.000 0.216 28 P C 0.320 177.599 177.300 -0.035 0.000 1.151 28 P CA 0.522 63.547 63.100 -0.125 0.000 0.863 28 P CB 0.060 31.634 31.700 -0.210 0.000 0.790 29 N N 0.495 119.199 118.700 0.006 0.000 3.178 29 N HA 0.147 4.885 4.740 -0.002 0.000 0.300 29 N C 0.386 175.767 175.510 -0.215 0.000 1.242 29 N CA 0.317 53.331 53.050 -0.059 0.000 1.192 29 N CB 0.341 38.850 38.487 0.036 0.000 1.463 29 N HN 0.051 nan 8.380 nan 0.000 0.539 30 L N -0.696 120.479 121.223 -0.079 0.000 2.579 30 L HA 0.055 4.394 4.340 -0.002 0.000 0.301 30 L C 1.434 178.363 176.870 0.098 0.000 1.133 30 L CA 0.497 55.326 54.840 -0.019 0.000 1.545 30 L CB -0.786 41.302 42.059 0.048 0.000 2.643 30 L HN 0.145 nan 8.230 nan 0.000 0.517 31 A N -0.399 122.450 122.820 0.049 0.000 1.970 31 A HA -0.006 4.313 4.320 -0.002 0.000 0.216 31 A C 1.825 179.374 177.584 -0.058 0.000 1.170 31 A CA 1.586 53.611 52.037 -0.021 0.000 0.645 31 A CB -0.196 18.866 19.000 0.102 0.000 0.816 31 A HN 0.378 nan 8.150 nan 0.000 0.447 32 E N -1.256 119.019 120.200 0.125 0.000 2.418 32 E HA -0.006 4.343 4.350 -0.002 0.000 0.197 32 E C 1.202 177.918 176.600 0.193 0.000 1.026 32 E CA 0.359 56.920 56.400 0.269 0.000 0.862 32 E CB -0.337 29.475 29.700 0.186 0.000 0.799 32 E HN 0.612 nan 8.360 nan 0.000 0.518 33 F N -0.288 119.620 119.950 -0.069 0.000 2.473 33 F HA 0.233 4.758 4.527 -0.003 0.000 0.294 33 F C 1.796 177.540 175.800 -0.092 0.000 1.103 33 F CA 0.808 58.756 58.000 -0.088 0.000 1.442 33 F CB -0.291 38.627 39.000 -0.137 0.000 1.097 33 F HN 0.043 nan 8.300 nan 0.000 0.547 34 A N 0.594 123.222 122.820 -0.319 0.000 1.865 34 A HA -0.186 4.133 4.320 -0.002 0.000 0.217 34 A C 1.984 179.379 177.584 -0.316 0.000 1.191 34 A CA 1.951 53.749 52.037 -0.398 0.000 0.623 34 A CB -1.566 17.039 19.000 -0.657 0.000 0.826 34 A HN 0.364 nan 8.150 nan 0.000 0.444 35 F N 1.260 121.209 119.950 -0.003 0.000 2.307 35 F HA -0.132 4.394 4.527 -0.002 0.000 0.301 35 F C 2.670 178.411 175.800 -0.098 0.000 1.076 35 F CA 1.007 59.021 58.000 0.024 0.000 1.383 35 F CB -0.956 38.053 39.000 0.016 0.000 1.055 35 F HN 0.116 nan 8.300 nan 0.000 0.526 36 S N 0.620 116.268 115.700 -0.087 0.000 2.349 36 S HA -0.158 4.311 4.470 -0.002 0.000 0.216 36 S C 1.837 176.233 174.600 -0.341 0.000 1.033 36 S CA 1.286 59.354 58.200 -0.220 0.000 1.021 36 S CB -0.671 62.339 63.200 -0.318 0.000 0.968 36 S HN 0.209 nan 8.310 nan 0.000 0.426 37 L N 0.526 121.439 121.223 -0.517 0.000 2.610 37 L HA 0.120 4.459 4.340 -0.002 0.000 0.232 37 L C 1.817 178.264 176.870 -0.705 0.000 1.149 37 L CA 0.703 55.179 54.840 -0.608 0.000 0.872 37 L CB -0.755 40.877 42.059 -0.711 0.000 0.992 37 L HN 0.318 nan 8.230 nan 0.000 0.447 38 Y N 1.912 121.851 120.300 -0.603 0.000 2.176 38 Y HA -0.099 4.450 4.550 -0.002 0.000 0.291 38 Y C 2.228 177.944 175.900 -0.305 0.000 1.122 38 Y CA 1.123 58.948 58.100 -0.458 0.000 1.128 38 Y CB -0.146 38.265 38.460 -0.081 0.000 1.005 38 Y HN 0.238 nan 8.280 nan 0.000 0.509 39 R N 0.689 120.921 120.500 -0.447 0.000 2.404 39 R HA 0.053 4.392 4.340 -0.002 0.000 0.236 39 R C 0.418 176.444 176.300 -0.456 0.000 1.044 39 R CA 0.390 56.187 56.100 -0.504 0.000 1.133 39 R CB -0.212 29.835 30.300 -0.422 0.000 1.142 39 R HN 0.241 nan 8.270 nan 0.000 0.512 40 Q N 0.517 120.098 119.800 -0.366 0.000 2.135 40 Q HA 0.348 4.687 4.340 -0.002 0.000 0.231 40 Q C 0.369 176.247 176.000 -0.204 0.000 0.817 40 Q CA 0.020 55.672 55.803 -0.251 0.000 1.073 40 Q CB 0.527 29.100 28.738 -0.275 0.000 1.176 40 Q HN 0.508 nan 8.270 nan 0.000 0.478 41 L N -1.867 119.225 121.223 -0.218 0.000 2.463 41 L HA 0.486 4.824 4.340 -0.002 0.000 0.208 41 L C 0.866 177.667 176.870 -0.114 0.000 1.082 41 L CA 0.680 55.411 54.840 -0.181 0.000 0.997 41 L CB 0.138 42.024 42.059 -0.288 0.000 1.953 41 L HN 0.098 nan 8.230 nan 0.000 0.499 42 A N -1.262 121.435 122.820 -0.205 0.000 2.324 42 A HA 0.008 4.326 4.320 -0.002 0.000 0.240 42 A C 1.068 178.610 177.584 -0.069 0.000 1.347 42 A CA 0.629 52.544 52.037 -0.203 0.000 1.036 42 A CB -0.977 17.715 19.000 -0.514 0.000 0.917 42 A HN 0.595 nan 8.150 nan 0.000 0.519 43 H N -1.590 117.377 119.070 -0.172 0.000 2.627 43 H HA 0.015 4.569 4.556 -0.002 0.000 0.211 43 H C 1.427 176.698 175.328 -0.096 0.000 0.873 43 H CA 0.828 56.796 56.048 -0.132 0.000 0.969 43 H CB 0.592 30.267 29.762 -0.145 0.000 1.328 43 H HN 0.699 nan 8.280 nan 0.000 0.423 44 Q N 0.267 120.069 119.800 0.004 0.000 2.319 44 Q HA 0.337 4.676 4.340 -0.002 0.000 0.202 44 Q C 0.138 176.123 176.000 -0.025 0.000 0.896 44 Q CA -0.061 55.722 55.803 -0.034 0.000 0.942 44 Q CB 1.442 30.165 28.738 -0.025 0.000 1.083 44 Q HN -0.074 nan 8.270 nan 0.000 0.510 45 S N 0.021 115.710 115.700 -0.019 0.000 2.806 45 S HA 0.507 4.976 4.470 -0.002 0.000 0.306 45 S C -0.617 173.980 174.600 -0.005 0.000 1.167 45 S CA -0.877 57.321 58.200 -0.004 0.000 0.847 45 S CB 1.323 64.536 63.200 0.022 0.000 1.216 45 S HN 0.391 nan 8.310 nan 0.000 0.532 46 N N -0.720 117.985 118.700 0.009 0.000 3.262 46 N HA 0.068 4.807 4.740 -0.002 0.000 0.162 46 N C -0.336 175.186 175.510 0.019 0.000 1.135 46 N CA 0.477 53.535 53.050 0.013 0.000 2.575 46 N CB 0.089 38.577 38.487 0.002 0.000 1.212 46 N HN 0.313 nan 8.380 nan 0.000 0.758 47 S N -1.213 114.505 115.700 0.030 0.000 3.102 47 S HA 0.100 4.569 4.470 -0.002 0.000 0.265 47 S C -0.200 174.431 174.600 0.051 0.000 1.072 47 S CA 0.295 58.514 58.200 0.032 0.000 0.946 47 S CB 0.227 63.440 63.200 0.022 0.000 0.901 47 S HN 0.215 nan 8.310 nan 0.000 0.437 48 T N 2.336 116.934 114.554 0.072 0.000 2.780 48 T HA 0.392 4.741 4.350 -0.002 0.000 0.294 48 T C -0.321 174.468 174.700 0.148 0.000 0.949 48 T CA -0.461 61.704 62.100 0.109 0.000 1.074 48 T CB 0.758 69.713 68.868 0.145 0.000 0.910 48 T HN 0.408 nan 8.240 nan 0.000 0.501 49 N N 2.572 121.358 118.700 0.144 0.000 2.483 49 N HA 0.149 4.887 4.740 -0.002 0.000 0.264 49 N C -0.425 175.250 175.510 0.275 0.000 1.197 49 N CA -0.455 52.695 53.050 0.167 0.000 0.927 49 N CB 0.361 38.916 38.487 0.112 0.000 1.065 49 N HN 0.557 nan 8.380 nan 0.000 0.461 50 I N 4.144 124.902 120.570 0.313 0.000 2.301 50 I HA 0.131 4.299 4.170 -0.002 0.000 0.292 50 I C -0.788 175.635 176.117 0.510 0.000 1.046 50 I CA -0.151 61.407 61.300 0.430 0.000 1.282 50 I CB 0.144 38.376 38.000 0.387 0.000 1.409 50 I HN 0.521 nan 8.210 nan 0.000 0.484 51 F N 9.802 129.972 119.950 0.367 0.000 2.971 51 F HA 0.327 4.852 4.527 -0.003 0.000 0.373 51 F C -0.747 175.209 175.800 0.260 0.000 1.288 51 F CA -1.134 56.992 58.000 0.209 0.000 1.204 51 F CB 0.636 39.705 39.000 0.115 0.000 1.852 51 F HN 0.229 nan 8.300 nan 0.000 0.624 52 F N 1.014 120.879 119.950 -0.142 0.000 2.492 52 F HA 0.755 5.281 4.527 -0.003 0.000 0.327 52 F C -0.378 175.167 175.800 -0.425 0.000 1.079 52 F CA -1.382 56.465 58.000 -0.254 0.000 0.967 52 F CB 1.441 40.368 39.000 -0.121 0.000 1.169 52 F HN 0.052 nan 8.300 nan 0.000 0.472 53 S N 3.231 118.634 115.700 -0.496 0.000 2.423 53 S HA 0.463 4.932 4.470 -0.002 0.000 0.317 53 S C -2.459 172.041 174.600 -0.168 0.000 1.065 53 S CA -1.591 56.328 58.200 -0.469 0.000 1.111 53 S CB 0.290 63.286 63.200 -0.340 0.000 0.968 53 S HN 0.484 nan 8.310 nan 0.000 0.474 54 P HA 0.169 nan 4.420 nan 0.000 0.232 54 P C 0.118 177.382 177.300 -0.060 0.000 1.738 54 P CA 0.249 63.292 63.100 -0.096 0.000 0.948 54 P CB 0.361 31.917 31.700 -0.241 0.000 1.943 55 V N -1.295 118.593 119.914 -0.043 0.000 3.474 55 V HA -0.078 4.041 4.120 -0.002 0.000 0.195 55 V C 1.881 177.936 176.094 -0.065 0.000 1.431 55 V CA 0.740 62.977 62.300 -0.105 0.000 1.268 55 V CB -0.160 31.521 31.823 -0.235 0.000 1.195 55 V HN 0.035 nan 8.190 nan 0.000 0.542 56 S N 1.316 117.036 115.700 0.033 0.000 2.481 56 S HA 0.004 4.473 4.470 -0.002 0.000 0.231 56 S C 1.636 176.244 174.600 0.013 0.000 0.996 56 S CA 1.752 59.981 58.200 0.048 0.000 0.942 56 S CB -0.150 63.189 63.200 0.231 0.000 0.768 56 S HN 0.698 nan 8.310 nan 0.000 0.520 57 I N -0.153 120.453 120.570 0.061 0.000 2.834 57 I HA 0.297 4.465 4.170 -0.002 0.000 0.239 57 I C 2.372 178.628 176.117 0.231 0.000 1.073 57 I CA 0.628 62.008 61.300 0.133 0.000 1.459 57 I CB -1.055 37.039 38.000 0.158 0.000 1.288 57 I HN 0.131 nan 8.210 nan 0.000 0.455 58 A N 0.882 123.872 122.820 0.284 0.000 2.225 58 A HA 0.198 4.516 4.320 -0.002 0.000 0.215 58 A C 2.178 179.806 177.584 0.073 0.000 1.164 58 A CA 1.708 53.789 52.037 0.073 0.000 0.710 58 A CB -0.708 18.365 19.000 0.122 0.000 0.780 58 A HN 0.664 nan 8.150 nan 0.000 0.473 59 A N -0.666 122.123 122.820 -0.052 0.000 1.997 59 A HA 0.537 4.856 4.320 -0.002 0.000 0.214 59 A C 2.286 179.760 177.584 -0.183 0.000 1.458 59 A CA 0.925 52.789 52.037 -0.287 0.000 0.692 59 A CB -1.118 17.565 19.000 -0.528 0.000 1.145 59 A HN 1.023 nan 8.150 nan 0.000 0.515 60 A N -1.790 120.933 122.820 -0.162 0.000 2.186 60 A HA 0.036 4.355 4.320 -0.002 0.000 0.219 60 A C 1.013 178.392 177.584 -0.340 0.000 1.159 60 A CA 1.088 52.990 52.037 -0.224 0.000 0.680 60 A CB -0.659 18.242 19.000 -0.165 0.000 0.787 60 A HN 0.427 nan 8.150 nan 0.000 0.467 61 F N -1.951 117.964 119.950 -0.058 0.000 2.855 61 F HA 0.525 5.050 4.527 -0.002 0.000 0.317 61 F C 1.254 177.037 175.800 -0.028 0.000 1.169 61 F CA 0.246 58.225 58.000 -0.034 0.000 1.299 61 F CB 0.712 39.709 39.000 -0.005 0.000 0.962 61 F HN 0.206 nan 8.300 nan 0.000 0.506 62 A N -0.550 122.283 122.820 0.023 0.000 2.414 62 A HA 0.111 4.429 4.320 -0.002 0.000 0.165 62 A C 1.492 178.998 177.584 -0.130 0.000 1.718 62 A CA 0.295 52.375 52.037 0.070 0.000 1.268 62 A CB -0.331 18.868 19.000 0.332 0.000 1.547 62 A HN 0.229 nan 8.150 nan 0.000 0.462 63 M N -1.044 118.361 119.600 -0.326 0.000 2.659 63 M HA 0.367 4.846 4.480 -0.002 0.000 0.243 63 M C 0.357 176.393 176.300 -0.440 0.000 1.111 63 M CA 1.477 56.249 55.300 -0.879 0.000 1.070 63 M CB -0.337 31.603 32.600 -1.100 0.000 1.525 63 M HN 0.074 nan 8.290 nan 0.000 0.517 64 L N 0.641 121.732 121.223 -0.220 0.000 3.084 64 L HA 0.456 4.795 4.340 -0.002 0.000 0.238 64 L C 0.245 177.143 176.870 0.048 0.000 1.327 64 L CA 0.225 55.026 54.840 -0.066 0.000 1.094 64 L CB -0.236 41.742 42.059 -0.135 0.000 1.477 64 L HN 0.305 nan 8.230 nan 0.000 0.514 65 S N -0.574 115.161 115.700 0.058 0.000 2.593 65 S HA 0.287 4.755 4.470 -0.002 0.000 0.236 65 S C 0.988 175.776 174.600 0.314 0.000 0.991 65 S CA -0.180 58.101 58.200 0.136 0.000 0.963 65 S CB 0.484 63.651 63.200 -0.055 0.000 0.865 65 S HN 0.228 nan 8.310 nan 0.000 0.488 66 L N -0.397 120.997 121.223 0.285 0.000 2.738 66 L HA 0.414 4.752 4.340 -0.002 0.000 0.175 66 L C 1.844 178.885 176.870 0.285 0.000 1.125 66 L CA 0.932 55.964 54.840 0.321 0.000 0.857 66 L CB -1.760 40.507 42.059 0.347 0.000 1.300 66 L HN 0.289 nan 8.230 nan 0.000 0.499 67 G N 0.596 109.549 108.800 0.254 0.000 3.397 67 G HA2 0.438 4.396 3.960 -0.002 0.000 0.248 67 G HA3 0.438 4.396 3.960 -0.002 0.000 0.248 67 G C 0.103 174.779 174.900 -0.373 0.000 1.284 67 G CA 0.879 45.818 45.100 -0.267 0.000 1.570 67 G HN 0.492 nan 8.290 nan 0.000 0.587 68 A N -0.104 122.597 122.820 -0.199 0.000 2.319 68 A HA 0.567 4.886 4.320 -0.002 0.000 0.298 68 A C -0.865 176.547 177.584 -0.286 0.000 1.003 68 A CA -0.782 51.104 52.037 -0.251 0.000 0.901 68 A CB 0.520 19.375 19.000 -0.242 0.000 1.042 68 A HN 0.298 nan 8.150 nan 0.000 0.352 69 K N 1.369 121.542 120.400 -0.379 0.000 2.444 69 K HA 0.789 5.107 4.320 -0.002 0.000 0.252 69 K C 0.755 177.070 176.600 -0.475 0.000 0.993 69 K CA 0.381 56.306 56.287 -0.604 0.000 0.847 69 K CB 2.054 34.443 32.500 -0.185 0.000 1.340 69 K HN 2.488 nan 8.250 nan 0.000 0.446 70 G N 2.221 110.754 108.800 -0.445 0.000 2.848 70 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.246 70 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.246 70 G C 0.022 174.839 174.900 -0.139 0.000 1.374 70 G CA 0.276 45.263 45.100 -0.189 0.000 0.982 70 G HN 0.674 nan 8.290 nan 0.000 0.563 71 D N 1.330 121.665 120.400 -0.108 0.000 2.340 71 D HA 0.316 4.954 4.640 -0.002 0.000 0.220 71 D C 2.299 178.554 176.300 -0.075 0.000 1.039 71 D CA 1.433 55.398 54.000 -0.058 0.000 0.866 71 D CB 0.135 40.909 40.800 -0.043 0.000 0.913 71 D HN 0.441 nan 8.370 nan 0.000 0.523 72 T N -0.745 113.713 114.554 -0.161 0.000 2.673 72 T HA -0.128 4.220 4.350 -0.002 0.000 0.248 72 T C 1.476 176.143 174.700 -0.054 0.000 1.080 72 T CA 0.641 62.648 62.100 -0.155 0.000 1.203 72 T CB -0.715 67.999 68.868 -0.256 0.000 0.893 72 T HN 0.430 nan 8.240 nan 0.000 0.404 73 H N 1.344 120.406 119.070 -0.014 0.000 3.761 73 H HA 0.272 4.827 4.556 -0.003 0.000 0.261 73 H C -0.853 174.488 175.328 0.022 0.000 1.143 73 H CA -0.112 55.943 56.048 0.011 0.000 1.239 73 H CB -0.704 29.071 29.762 0.022 0.000 1.344 73 H HN 0.263 nan 8.280 nan 0.000 0.733 74 D N 0.547 121.043 120.400 0.160 0.000 2.945 74 D HA 0.164 4.802 4.640 -0.002 0.000 0.366 74 D C 0.487 176.825 176.300 0.064 0.000 1.352 74 D CA -0.156 53.910 54.000 0.109 0.000 0.810 74 D CB 0.754 41.602 40.800 0.081 0.000 1.170 74 D HN 0.569 nan 8.370 nan 0.000 0.461 75 E N -0.899 119.344 120.200 0.072 0.000 1.833 75 E HA 0.010 4.358 4.350 -0.002 0.000 0.220 75 E C 1.285 177.924 176.600 0.064 0.000 1.055 75 E CA -0.104 56.324 56.400 0.047 0.000 1.368 75 E CB 0.557 30.270 29.700 0.022 0.000 4.088 75 E HN -0.042 nan 8.360 nan 0.000 0.925 76 I N 1.947 122.584 120.570 0.112 0.000 2.146 76 I HA -0.122 4.047 4.170 -0.002 0.000 0.231 76 I C 2.309 178.501 176.117 0.125 0.000 1.063 76 I CA 1.528 62.930 61.300 0.171 0.000 1.340 76 I CB -1.019 37.092 38.000 0.184 0.000 1.100 76 I HN 0.209 nan 8.210 nan 0.000 0.403 77 L N -0.828 120.470 121.223 0.125 0.000 2.629 77 L HA 0.237 4.576 4.340 -0.002 0.000 0.230 77 L C 1.711 178.656 176.870 0.125 0.000 1.151 77 L CA 0.478 55.405 54.840 0.145 0.000 0.924 77 L CB -0.247 41.887 42.059 0.125 0.000 1.137 77 L HN 0.211 nan 8.230 nan 0.000 0.457 78 E N 0.915 121.162 120.200 0.079 0.000 2.251 78 E HA 0.082 4.431 4.350 -0.002 0.000 0.194 78 E C 2.079 178.687 176.600 0.015 0.000 0.964 78 E CA 1.073 57.507 56.400 0.057 0.000 0.868 78 E CB -0.031 29.706 29.700 0.062 0.000 0.828 78 E HN 0.330 nan 8.360 nan 0.000 0.481 79 G N 0.769 109.568 108.800 -0.001 0.000 2.453 79 G HA2 -0.032 3.926 3.960 -0.002 0.000 0.215 79 G HA3 -0.032 3.926 3.960 -0.002 0.000 0.215 79 G C 0.973 175.781 174.900 -0.153 0.000 1.147 79 G CA -0.002 45.082 45.100 -0.028 0.000 0.802 79 G HN 0.241 nan 8.290 nan 0.000 0.535 80 L N 1.279 122.340 121.223 -0.270 0.000 2.994 80 L HA 0.071 4.410 4.340 -0.002 0.000 0.256 80 L C 1.368 177.722 176.870 -0.860 0.000 1.315 80 L CA 0.317 54.746 54.840 -0.685 0.000 1.143 80 L CB -1.391 40.393 42.059 -0.459 0.000 1.530 80 L HN 0.491 nan 8.230 nan 0.000 0.422 81 N N -0.187 118.224 118.700 -0.482 0.000 1.961 81 N HA -0.290 4.448 4.740 -0.002 0.000 0.215 81 N C 0.169 175.539 175.510 -0.234 0.000 0.579 81 N CA 1.220 54.062 53.050 -0.347 0.000 4.210 81 N CB -0.800 37.434 38.487 -0.422 0.000 0.734 81 N HN 0.219 nan 8.380 nan 0.000 0.239 82 F N 2.034 121.936 119.950 -0.080 0.000 2.604 82 F HA 0.032 4.557 4.527 -0.003 0.000 0.390 82 F C 0.971 176.741 175.800 -0.049 0.000 1.053 82 F CA 0.276 58.233 58.000 -0.072 0.000 1.256 82 F CB -0.091 38.847 39.000 -0.104 0.000 0.996 82 F HN 0.152 nan 8.300 nan 0.000 0.564 83 N N 3.402 122.184 118.700 0.137 0.000 2.609 83 N HA 0.259 4.998 4.740 -0.002 0.000 0.234 83 N C 0.379 175.923 175.510 0.056 0.000 1.001 83 N CA -0.468 52.626 53.050 0.072 0.000 0.926 83 N CB 0.620 39.134 38.487 0.045 0.000 1.130 83 N HN 0.452 nan 8.380 nan 0.000 0.510 84 L N 1.579 122.831 121.223 0.048 0.000 2.683 84 L HA -0.160 4.178 4.340 -0.002 0.000 0.236 84 L C 1.602 178.476 176.870 0.007 0.000 1.179 84 L CA 1.425 56.276 54.840 0.019 0.000 0.822 84 L CB -1.068 41.003 42.059 0.021 0.000 0.952 84 L HN 0.511 nan 8.230 nan 0.000 0.455 85 T N -3.533 111.029 114.554 0.013 0.000 3.000 85 T HA 0.040 4.389 4.350 -0.002 0.000 0.248 85 T C 1.689 176.391 174.700 0.003 0.000 1.034 85 T CA 0.221 62.325 62.100 0.006 0.000 1.060 85 T CB 0.338 69.212 68.868 0.010 0.000 0.983 85 T HN 0.119 nan 8.240 nan 0.000 0.482 86 E N 0.380 120.587 120.200 0.011 0.000 2.086 86 E HA 0.221 4.570 4.350 -0.002 0.000 0.190 86 E C 0.069 176.669 176.600 -0.000 0.000 0.975 86 E CA 0.389 56.795 56.400 0.010 0.000 0.813 86 E CB 0.305 30.020 29.700 0.024 0.000 0.768 86 E HN 0.353 nan 8.360 nan 0.000 0.457 87 I N 0.351 120.920 120.570 -0.003 0.000 2.512 87 I HA 0.323 4.491 4.170 -0.002 0.000 0.287 87 I C -2.761 173.322 176.117 -0.057 0.000 1.069 87 I CA -2.969 58.310 61.300 -0.034 0.000 1.056 87 I CB 1.979 39.957 38.000 -0.036 0.000 1.229 87 I HN -0.181 nan 8.210 nan 0.000 0.429 88 P HA 0.078 nan 4.420 nan 0.000 0.263 88 P C 0.442 177.676 177.300 -0.110 0.000 1.195 88 P CA 0.185 63.237 63.100 -0.080 0.000 0.762 88 P CB 0.657 32.309 31.700 -0.080 0.000 0.799 89 E N 4.372 124.511 120.200 -0.102 0.000 2.007 89 E HA -0.290 4.059 4.350 -0.002 0.000 0.203 89 E C 1.661 178.184 176.600 -0.127 0.000 1.020 89 E CA 1.818 58.157 56.400 -0.101 0.000 0.845 89 E CB -0.477 29.152 29.700 -0.118 0.000 0.779 89 E HN 0.443 nan 8.360 nan 0.000 0.466 90 A N 0.699 123.374 122.820 -0.241 0.000 2.204 90 A HA -0.206 4.113 4.320 -0.002 0.000 0.220 90 A C 1.742 179.185 177.584 -0.233 0.000 1.165 90 A CA 1.444 53.262 52.037 -0.365 0.000 0.671 90 A CB -0.405 18.440 19.000 -0.259 0.000 0.792 90 A HN 0.449 nan 8.150 nan 0.000 0.473 91 Q N -0.511 119.194 119.800 -0.160 0.000 2.824 91 Q HA 0.583 4.921 4.340 -0.002 0.000 0.371 91 Q C -0.234 175.669 176.000 -0.162 0.000 1.071 91 Q CA -0.085 55.633 55.803 -0.142 0.000 1.064 91 Q CB -0.079 28.585 28.738 -0.124 0.000 1.332 91 Q HN 0.614 nan 8.270 nan 0.000 0.445 92 I N -0.969 119.523 120.570 -0.131 0.000 4.840 92 I HA -0.041 4.128 4.170 -0.002 0.000 0.404 92 I C 0.867 176.855 176.117 -0.215 0.000 1.003 92 I CA -0.149 60.992 61.300 -0.266 0.000 1.471 92 I CB 0.540 38.291 38.000 -0.414 0.000 2.537 92 I HN 0.445 nan 8.210 nan 0.000 0.786 93 H N 1.132 120.054 119.070 -0.247 0.000 2.547 93 H HA 0.059 4.614 4.556 -0.002 0.000 0.266 93 H C 0.809 175.993 175.328 -0.239 0.000 0.988 93 H CA 0.689 56.643 56.048 -0.156 0.000 1.147 93 H CB 0.599 30.348 29.762 -0.022 0.000 1.365 93 H HN 0.422 nan 8.280 nan 0.000 0.589 94 E N -0.375 119.744 120.200 -0.134 0.000 2.465 94 E HA 0.067 4.416 4.350 -0.002 0.000 0.209 94 E C 2.303 178.808 176.600 -0.159 0.000 0.951 94 E CA 0.285 56.592 56.400 -0.156 0.000 0.997 94 E CB 0.131 29.753 29.700 -0.131 0.000 1.025 94 E HN 0.281 nan 8.360 nan 0.000 0.500 95 G N 0.694 109.357 108.800 -0.228 0.000 2.485 95 G HA2 -0.235 3.723 3.960 -0.002 0.000 0.221 95 G HA3 -0.235 3.723 3.960 -0.002 0.000 0.221 95 G C 0.901 175.784 174.900 -0.028 0.000 1.115 95 G CA 0.712 45.683 45.100 -0.214 0.000 0.751 95 G HN 0.113 nan 8.290 nan 0.000 0.567 96 F N -0.094 119.780 119.950 -0.128 0.000 2.317 96 F HA 0.221 4.747 4.527 -0.002 0.000 0.293 96 F C 2.386 178.061 175.800 -0.207 0.000 1.085 96 F CA 0.131 58.051 58.000 -0.133 0.000 1.390 96 F CB -0.479 38.449 39.000 -0.121 0.000 1.077 96 F HN 0.141 nan 8.300 nan 0.000 0.517 97 Q N 0.851 120.587 119.800 -0.107 0.000 2.292 97 Q HA -0.020 4.319 4.340 -0.002 0.000 0.235 97 Q C -0.547 175.441 176.000 -0.020 0.000 0.910 97 Q CA 0.510 56.235 55.803 -0.130 0.000 0.952 97 Q CB -0.462 28.168 28.738 -0.179 0.000 1.089 97 Q HN 0.469 nan 8.270 nan 0.000 0.431 98 E N -0.107 120.121 120.200 0.046 0.000 4.071 98 E HA 0.120 4.468 4.350 -0.002 0.000 0.230 98 E C -1.008 175.691 176.600 0.165 0.000 1.138 98 E CA 0.023 56.495 56.400 0.120 0.000 1.388 98 E CB 0.756 30.545 29.700 0.149 0.000 1.220 98 E HN 0.101 nan 8.360 nan 0.000 0.404 99 L N 0.267 121.551 121.223 0.102 0.000 5.239 99 L HA 0.158 4.497 4.340 -0.002 0.000 0.548 99 L C -0.594 176.275 176.870 -0.001 0.000 0.736 99 L CA 0.533 55.421 54.840 0.079 0.000 2.215 99 L CB 0.305 42.468 42.059 0.173 0.000 1.672 99 L HN 0.293 nan 8.230 nan 0.000 0.538 100 L N -1.330 119.890 121.223 -0.006 0.000 4.013 100 L HA 0.363 4.701 4.340 -0.002 0.000 0.387 100 L C 1.182 178.093 176.870 0.068 0.000 1.204 100 L CA -0.017 54.791 54.840 -0.054 0.000 1.313 100 L CB 0.565 42.459 42.059 -0.276 0.000 1.538 100 L HN 0.018 nan 8.230 nan 0.000 0.625 101 R N -1.976 118.565 120.500 0.067 0.000 2.284 101 R HA 0.187 4.525 4.340 -0.002 0.000 0.204 101 R C 1.094 177.435 176.300 0.069 0.000 0.736 101 R CA 0.590 56.739 56.100 0.081 0.000 1.059 101 R CB 0.217 30.564 30.300 0.078 0.000 1.581 101 R HN -0.124 nan 8.270 nan 0.000 0.450 102 T N -0.099 114.499 114.554 0.073 0.000 2.999 102 T HA 0.197 4.546 4.350 -0.002 0.000 0.247 102 T C 0.210 174.942 174.700 0.052 0.000 1.012 102 T CA 0.438 62.582 62.100 0.074 0.000 1.048 102 T CB 0.344 69.280 68.868 0.113 0.000 1.020 102 T HN -0.032 nan 8.240 nan 0.000 0.478 103 L N 2.399 123.651 121.223 0.049 0.000 2.960 103 L HA 0.574 4.913 4.340 -0.002 0.000 0.274 103 L C 0.031 176.920 176.870 0.031 0.000 1.327 103 L CA 0.110 54.968 54.840 0.030 0.000 0.860 103 L CB -0.476 41.593 42.059 0.017 0.000 1.239 103 L HN 0.204 nan 8.230 nan 0.000 0.551 104 N N -0.609 118.120 118.700 0.048 0.000 2.035 104 N HA -0.057 4.682 4.740 -0.002 0.000 0.290 104 N C -0.717 174.836 175.510 0.071 0.000 1.221 104 N CA 0.095 53.185 53.050 0.067 0.000 0.736 104 N CB 0.242 38.785 38.487 0.094 0.000 1.648 104 N HN 0.569 nan 8.380 nan 0.000 0.648 105 Q N 2.430 122.267 119.800 0.061 0.000 2.330 105 Q HA 0.295 4.634 4.340 -0.002 0.000 0.279 105 Q C -2.411 173.611 176.000 0.036 0.000 1.024 105 Q CA -1.239 54.593 55.803 0.047 0.000 0.900 105 Q CB -0.264 28.499 28.738 0.042 0.000 1.221 105 Q HN 0.024 nan 8.270 nan 0.000 0.396 106 P HA -0.240 nan 4.420 nan 0.000 0.231 106 P C -0.516 176.796 177.300 0.019 0.000 1.048 106 P CA 0.828 63.940 63.100 0.020 0.000 0.925 106 P CB 0.069 31.776 31.700 0.012 0.000 0.852 107 D N 1.233 121.645 120.400 0.021 0.000 2.232 107 D HA -0.022 4.616 4.640 -0.002 0.000 0.242 107 D C 1.251 177.556 176.300 0.008 0.000 1.330 107 D CA 0.856 54.865 54.000 0.015 0.000 0.954 107 D CB 0.630 41.438 40.800 0.012 0.000 1.202 107 D HN 0.283 nan 8.370 nan 0.000 0.530 108 S N -1.088 114.614 115.700 0.004 0.000 3.148 108 S HA 0.034 4.502 4.470 -0.002 0.000 0.246 108 S C 1.302 175.897 174.600 -0.008 0.000 1.041 108 S CA -0.363 57.839 58.200 0.003 0.000 0.813 108 S CB 0.750 63.956 63.200 0.010 0.000 0.813 108 S HN 0.391 nan 8.310 nan 0.000 0.546 109 Q N 0.089 119.877 119.800 -0.019 0.000 2.620 109 Q HA 0.382 4.720 4.340 -0.002 0.000 0.232 109 Q C 1.956 177.901 176.000 -0.092 0.000 0.836 109 Q CA 0.064 55.841 55.803 -0.044 0.000 0.938 109 Q CB -0.584 28.137 28.738 -0.029 0.000 1.242 109 Q HN 0.334 nan 8.270 nan 0.000 0.624 110 L N 2.119 123.288 121.223 -0.089 0.000 2.081 110 L HA -0.239 4.099 4.340 -0.002 0.000 0.212 110 L C 1.153 177.971 176.870 -0.086 0.000 1.080 110 L CA 2.080 56.845 54.840 -0.124 0.000 0.754 110 L CB -0.588 41.438 42.059 -0.054 0.000 0.893 110 L HN 0.349 nan 8.230 nan 0.000 0.433 111 Q N -1.869 117.916 119.800 -0.026 0.000 2.024 111 Q HA -0.333 4.005 4.340 -0.002 0.000 0.378 111 Q C 0.323 176.366 176.000 0.072 0.000 0.665 111 Q CA 1.450 57.264 55.803 0.019 0.000 0.962 111 Q CB -1.309 27.440 28.738 0.018 0.000 2.463 111 Q HN 0.344 nan 8.270 nan 0.000 0.806 112 L N -1.895 119.406 121.223 0.131 0.000 0.586 112 L HA -0.169 4.169 4.340 -0.002 0.000 0.356 112 L C -0.376 176.622 176.870 0.213 0.000 0.937 112 L CA 0.997 55.962 54.840 0.208 0.000 1.223 112 L CB -0.741 41.427 42.059 0.182 0.000 0.018 112 L HN 0.827 nan 8.230 nan 0.000 0.091 113 T N -1.427 113.276 114.554 0.248 0.000 3.948 113 T HA 0.164 4.513 4.350 -0.002 0.000 0.303 113 T C -0.097 174.728 174.700 0.209 0.000 0.942 113 T CA 0.078 62.337 62.100 0.264 0.000 1.028 113 T CB 0.423 69.492 68.868 0.335 0.000 1.154 113 T HN 0.599 nan 8.240 nan 0.000 0.471 114 T N 2.024 116.593 114.554 0.024 0.000 2.802 114 T HA 0.563 4.912 4.350 -0.002 0.000 0.305 114 T C 0.612 175.021 174.700 -0.485 0.000 1.053 114 T CA 0.247 62.217 62.100 -0.217 0.000 1.058 114 T CB 0.675 69.450 68.868 -0.157 0.000 0.988 114 T HN 0.635 nan 8.240 nan 0.000 0.539 115 G N 1.434 109.676 108.800 -0.930 0.000 2.682 115 G HA2 0.238 4.197 3.960 -0.002 0.000 0.300 115 G HA3 0.238 4.197 3.960 -0.002 0.000 0.300 115 G C -0.693 173.901 174.900 -0.509 0.000 1.396 115 G CA -0.824 43.804 45.100 -0.787 0.000 1.104 115 G HN 0.583 nan 8.290 nan 0.000 0.587 116 N N 1.705 120.307 118.700 -0.163 0.000 3.027 116 N HA 0.049 4.788 4.740 -0.002 0.000 0.309 116 N C 1.804 177.333 175.510 0.031 0.000 1.222 116 N CA 0.654 53.656 53.050 -0.080 0.000 1.187 116 N CB 1.195 39.643 38.487 -0.065 0.000 1.458 116 N HN 0.752 nan 8.380 nan 0.000 0.535 117 G N 1.458 110.360 108.800 0.172 0.000 2.529 117 G HA2 -0.198 3.760 3.960 -0.002 0.000 0.219 117 G HA3 -0.198 3.760 3.960 -0.002 0.000 0.219 117 G C 0.683 175.586 174.900 0.005 0.000 1.177 117 G CA 0.309 45.625 45.100 0.360 0.000 0.773 117 G HN 0.574 nan 8.290 nan 0.000 0.573 118 L N -2.496 118.725 121.223 -0.004 0.000 0.588 118 L HA -0.156 4.183 4.340 -0.002 0.000 0.356 118 L C -1.676 175.088 176.870 -0.176 0.000 1.005 118 L CA 0.432 55.180 54.840 -0.153 0.000 1.223 118 L CB -0.808 41.099 42.059 -0.254 0.000 0.021 118 L HN 0.333 nan 8.230 nan 0.000 0.093 119 F N 5.368 125.268 119.950 -0.083 0.000 3.051 119 F HA 0.484 5.008 4.527 -0.005 0.000 0.363 119 F C -0.220 175.780 175.800 0.334 0.000 1.257 119 F CA -0.575 57.638 58.000 0.354 0.000 1.126 119 F CB 0.971 40.232 39.000 0.435 0.000 1.476 119 F HN 0.372 nan 8.300 nan 0.000 0.576 120 L N 1.393 122.950 121.223 0.556 0.000 2.492 120 L HA 0.556 4.894 4.340 -0.002 0.000 0.263 120 L C 0.361 177.585 176.870 0.591 0.000 1.062 120 L CA -0.474 54.638 54.840 0.454 0.000 0.817 120 L CB 1.736 43.998 42.059 0.339 0.000 1.441 120 L HN 0.392 nan 8.230 nan 0.000 0.493 121 S N -1.131 114.832 115.700 0.439 0.000 2.617 121 S HA 0.169 4.637 4.470 -0.002 0.000 0.283 121 S C 0.905 175.673 174.600 0.279 0.000 1.189 121 S CA -0.409 58.071 58.200 0.467 0.000 1.036 121 S CB 1.091 64.493 63.200 0.337 0.000 1.014 121 S HN 0.628 nan 8.310 nan 0.000 0.522 122 E N 2.264 122.588 120.200 0.206 0.000 2.085 122 E HA -0.063 4.286 4.350 -0.002 0.000 0.194 122 E C 0.892 177.560 176.600 0.114 0.000 0.994 122 E CA 1.102 57.572 56.400 0.117 0.000 0.801 122 E CB -0.489 29.250 29.700 0.065 0.000 0.743 122 E HN 0.538 nan 8.360 nan 0.000 0.453 123 G N 1.306 110.182 108.800 0.125 0.000 2.770 123 G HA2 0.451 4.410 3.960 -0.002 0.000 0.307 123 G HA3 0.451 4.410 3.960 -0.002 0.000 0.307 123 G C -0.732 174.225 174.900 0.095 0.000 0.863 123 G CA -0.323 44.836 45.100 0.099 0.000 1.595 123 G HN 0.170 nan 8.290 nan 0.000 0.496 124 L N 0.408 121.684 121.223 0.088 0.000 2.731 124 L HA 0.679 5.018 4.340 -0.002 0.000 0.240 124 L C 0.718 177.627 176.870 0.064 0.000 1.041 124 L CA -0.417 54.468 54.840 0.076 0.000 1.198 124 L CB 1.056 43.173 42.059 0.096 0.000 1.597 124 L HN 0.452 nan 8.230 nan 0.000 0.401 125 K N -0.262 120.176 120.400 0.063 0.000 2.479 125 K HA 0.267 4.585 4.320 -0.002 0.000 0.175 125 K C 0.162 176.807 176.600 0.073 0.000 1.873 125 K CA 0.237 56.559 56.287 0.058 0.000 1.147 125 K CB 0.058 32.580 32.500 0.037 0.000 1.777 125 K HN 0.443 nan 8.250 nan 0.000 0.558 126 L N 0.224 121.487 121.223 0.067 0.000 5.860 126 L HA -0.165 4.174 4.340 -0.002 0.000 0.248 126 L C -0.237 176.707 176.870 0.124 0.000 1.276 126 L CA 0.716 55.603 54.840 0.079 0.000 1.578 126 L CB -1.598 40.576 42.059 0.191 0.000 2.207 126 L HN -0.038 nan 8.230 nan 0.000 0.892 127 V N 1.156 121.222 119.914 0.254 0.000 2.435 127 V HA 0.255 4.374 4.120 -0.002 0.000 0.290 127 V C 1.151 177.431 176.094 0.311 0.000 1.030 127 V CA 0.130 62.589 62.300 0.264 0.000 0.881 127 V CB 1.198 33.175 31.823 0.256 0.000 0.983 127 V HN 0.826 nan 8.190 nan 0.000 0.445 128 D N 2.794 123.284 120.400 0.150 0.000 2.277 128 D HA -0.067 4.572 4.640 -0.002 0.000 0.208 128 D C 1.851 178.170 176.300 0.032 0.000 0.962 128 D CA 0.658 54.703 54.000 0.076 0.000 0.865 128 D CB 0.492 41.322 40.800 0.050 0.000 0.939 128 D HN 0.543 nan 8.370 nan 0.000 0.510 129 K N 0.544 120.985 120.400 0.068 0.000 2.211 129 K HA -0.078 4.240 4.320 -0.002 0.000 0.201 129 K C 2.137 178.767 176.600 0.051 0.000 1.052 129 K CA 0.228 56.541 56.287 0.044 0.000 0.973 129 K CB -0.441 32.091 32.500 0.053 0.000 0.766 129 K HN 0.167 nan 8.250 nan 0.000 0.466 130 F N 1.330 121.295 119.950 0.026 0.000 2.234 130 F HA -0.098 4.428 4.527 -0.003 0.000 0.299 130 F C 1.694 177.525 175.800 0.052 0.000 1.087 130 F CA 0.675 58.696 58.000 0.035 0.000 1.340 130 F CB -0.456 38.556 39.000 0.020 0.000 1.031 130 F HN -0.019 nan 8.300 nan 0.000 0.500 131 L N 0.582 121.333 121.223 -0.786 0.000 2.291 131 L HA 0.063 4.401 4.340 -0.002 0.000 0.214 131 L C 1.116 177.779 176.870 -0.344 0.000 1.120 131 L CA 1.242 55.602 54.840 -0.800 0.000 0.799 131 L CB -0.689 41.150 42.059 -0.367 0.000 0.925 131 L HN 0.084 nan 8.230 nan 0.000 0.446 132 E N -0.407 119.681 120.200 -0.188 0.000 2.464 132 E HA 0.143 4.492 4.350 -0.002 0.000 0.260 132 E C -0.476 176.088 176.600 -0.060 0.000 1.318 132 E CA 0.185 56.531 56.400 -0.090 0.000 1.571 132 E CB 0.433 30.107 29.700 -0.044 0.000 1.525 132 E HN 0.444 nan 8.360 nan 0.000 0.449 133 D N -1.874 118.478 120.400 -0.080 0.000 2.488 133 D HA -0.088 4.551 4.640 -0.002 0.000 0.123 133 D C 1.556 177.892 176.300 0.060 0.000 1.487 133 D CA 0.551 54.557 54.000 0.010 0.000 1.423 133 D CB 0.280 41.110 40.800 0.050 0.000 2.171 133 D HN 0.093 nan 8.370 nan 0.000 0.257 134 V N -0.002 119.889 119.914 -0.039 0.000 2.515 134 V HA 0.021 4.140 4.120 -0.002 0.000 0.250 134 V C 1.900 178.031 176.094 0.062 0.000 1.058 134 V CA 1.466 63.801 62.300 0.057 0.000 1.064 134 V CB -0.332 31.436 31.823 -0.091 0.000 0.675 134 V HN 0.069 nan 8.190 nan 0.000 0.461 135 K N 1.503 121.870 120.400 -0.054 0.000 2.137 135 K HA -0.083 4.236 4.320 -0.002 0.000 0.202 135 K C 2.241 178.885 176.600 0.074 0.000 1.052 135 K CA 1.495 57.784 56.287 0.003 0.000 0.961 135 K CB -0.023 32.437 32.500 -0.066 0.000 0.741 135 K HN 0.788 nan 8.250 nan 0.000 0.452 136 K N 0.394 120.818 120.400 0.040 0.000 1.991 136 K HA -0.145 4.173 4.320 -0.002 0.000 0.212 136 K C 2.258 178.921 176.600 0.105 0.000 1.049 136 K CA 1.516 57.836 56.287 0.055 0.000 0.932 136 K CB -0.506 32.005 32.500 0.019 0.000 0.717 136 K HN 0.023 nan 8.250 nan 0.000 0.441 137 L N -0.731 120.521 121.223 0.048 0.000 2.071 137 L HA -0.023 4.316 4.340 -0.002 0.000 0.201 137 L C 2.283 178.966 176.870 -0.311 0.000 1.076 137 L CA 0.938 55.716 54.840 -0.102 0.000 0.755 137 L CB -0.343 41.606 42.059 -0.184 0.000 0.915 137 L HN 0.127 nan 8.230 nan 0.000 0.445 138 Y N -1.195 119.027 120.300 -0.129 0.000 2.546 138 Y HA -0.011 4.537 4.550 -0.003 0.000 0.287 138 Y C 1.136 176.875 175.900 -0.269 0.000 1.158 138 Y CA 0.480 58.421 58.100 -0.265 0.000 1.307 138 Y CB -0.453 37.926 38.460 -0.136 0.000 1.036 138 Y HN 0.264 nan 8.280 nan 0.000 0.532 139 H N -3.190 115.927 119.070 0.079 0.000 4.515 139 H HA -0.252 4.303 4.556 -0.002 0.000 0.114 139 H C 1.115 176.451 175.328 0.014 0.000 0.658 139 H CA 0.298 56.364 56.048 0.031 0.000 1.231 139 H CB -1.631 28.149 29.762 0.030 0.000 0.647 139 H HN 0.150 nan 8.280 nan 0.000 0.590 140 S N 2.182 117.954 115.700 0.120 0.000 4.499 140 S HA -0.127 4.342 4.470 -0.002 0.000 0.536 140 S C 0.012 174.593 174.600 -0.032 0.000 0.899 140 S CA 0.461 58.674 58.200 0.023 0.000 1.317 140 S CB -0.062 63.127 63.200 -0.018 0.000 1.208 140 S HN 0.256 nan 8.310 nan 0.000 0.481 141 E N 3.196 123.372 120.200 -0.039 0.000 2.328 141 E HA 0.472 4.821 4.350 -0.002 0.000 0.265 141 E C 0.264 176.669 176.600 -0.325 0.000 1.057 141 E CA 0.288 56.612 56.400 -0.127 0.000 0.916 141 E CB 0.576 30.235 29.700 -0.067 0.000 0.993 141 E HN 0.600 nan 8.360 nan 0.000 0.446 142 A N 3.260 125.916 122.820 -0.273 0.000 2.337 142 A HA 0.832 5.151 4.320 -0.002 0.000 0.331 142 A C -0.780 176.666 177.584 -0.230 0.000 1.137 142 A CA -0.644 51.201 52.037 -0.320 0.000 0.807 142 A CB 0.605 19.542 19.000 -0.106 0.000 1.250 142 A HN 0.485 nan 8.150 nan 0.000 0.468 143 F N -1.552 118.333 119.950 -0.108 0.000 3.169 143 F HA 0.791 5.317 4.527 -0.001 0.000 0.325 143 F C -0.586 175.165 175.800 -0.083 0.000 1.175 143 F CA -1.093 56.828 58.000 -0.131 0.000 0.887 143 F CB 0.556 39.408 39.000 -0.246 0.000 1.457 143 F HN 0.617 nan 8.300 nan 0.000 0.496 144 T N 0.159 114.815 114.554 0.170 0.000 2.861 144 T HA 0.734 5.083 4.350 -0.002 0.000 0.287 144 T C -1.404 173.215 174.700 -0.135 0.000 1.003 144 T CA -0.843 61.295 62.100 0.064 0.000 0.977 144 T CB 1.491 70.392 68.868 0.056 0.000 0.996 144 T HN 1.429 nan 8.240 nan 0.000 0.448 145 V N 3.016 122.910 119.914 -0.032 0.000 2.697 145 V HA 0.439 4.557 4.120 -0.002 0.000 0.296 145 V C -0.809 175.206 176.094 -0.132 0.000 1.140 145 V CA -0.967 61.245 62.300 -0.147 0.000 0.921 145 V CB 1.486 33.152 31.823 -0.260 0.000 1.036 145 V HN 1.160 nan 8.190 nan 0.000 0.438 146 N N 5.177 123.804 118.700 -0.122 0.000 2.357 146 N HA 0.118 4.856 4.740 -0.002 0.000 0.257 146 N C -0.350 175.034 175.510 -0.211 0.000 1.250 146 N CA 0.677 53.694 53.050 -0.056 0.000 0.862 146 N CB 0.420 38.884 38.487 -0.039 0.000 1.066 146 N HN 0.543 nan 8.380 nan 0.000 0.468 147 F N 1.429 121.409 119.950 0.050 0.000 2.708 147 F HA 0.411 4.939 4.527 0.001 0.000 0.300 147 F C 1.801 177.619 175.800 0.031 0.000 1.118 147 F CA -0.354 57.672 58.000 0.044 0.000 1.307 147 F CB 0.488 39.523 39.000 0.058 0.000 0.986 147 F HN 0.759 nan 8.300 nan 0.000 0.522 148 G N -0.200 108.668 108.800 0.113 0.000 2.404 148 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.214 148 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.214 148 G C 0.049 174.979 174.900 0.049 0.000 1.189 148 G CA 0.359 45.507 45.100 0.079 0.000 0.789 148 G HN 0.377 nan 8.290 nan 0.000 0.533 149 D N 0.397 120.802 120.400 0.008 0.000 2.396 149 D HA 0.345 4.984 4.640 -0.002 0.000 0.225 149 D C 0.758 177.037 176.300 -0.035 0.000 1.121 149 D CA -0.370 53.625 54.000 -0.009 0.000 0.853 149 D CB 0.833 41.619 40.800 -0.023 0.000 1.043 149 D HN 0.052 nan 8.370 nan 0.000 0.500 150 T N 1.287 115.843 114.554 0.003 0.000 3.609 150 T HA 0.025 4.373 4.350 -0.002 0.000 0.245 150 T C 0.739 175.428 174.700 -0.019 0.000 0.980 150 T CA -0.326 61.781 62.100 0.012 0.000 0.940 150 T CB -0.055 68.862 68.868 0.081 0.000 1.105 150 T HN 0.604 nan 8.240 nan 0.000 0.627 151 E N 0.550 120.719 120.200 -0.052 0.000 2.505 151 E HA 0.016 4.365 4.350 -0.002 0.000 0.212 151 E C 1.022 177.583 176.600 -0.067 0.000 0.825 151 E CA 0.028 56.401 56.400 -0.045 0.000 1.333 151 E CB 0.358 30.043 29.700 -0.025 0.000 1.319 151 E HN 0.308 nan 8.360 nan 0.000 0.658 152 E N 0.482 120.626 120.200 -0.094 0.000 2.368 152 E HA 0.198 4.547 4.350 -0.002 0.000 0.188 152 E C 0.558 177.071 176.600 -0.145 0.000 1.061 152 E CA 0.218 56.559 56.400 -0.097 0.000 0.933 152 E CB 0.785 30.432 29.700 -0.088 0.000 1.091 152 E HN 0.317 nan 8.360 nan 0.000 0.458 153 A N 0.058 122.760 122.820 -0.196 0.000 2.055 153 A HA 0.067 4.386 4.320 -0.002 0.000 0.205 153 A C 1.880 179.341 177.584 -0.206 0.000 1.235 153 A CA 0.124 51.981 52.037 -0.299 0.000 0.822 153 A CB 0.301 18.969 19.000 -0.554 0.000 0.903 153 A HN 0.034 nan 8.150 nan 0.000 0.473 154 K N 0.109 120.438 120.400 -0.118 0.000 2.067 154 K HA 0.058 4.377 4.320 -0.002 0.000 0.203 154 K C 1.136 177.731 176.600 -0.009 0.000 1.048 154 K CA 0.667 56.917 56.287 -0.061 0.000 0.954 154 K CB -0.060 32.420 32.500 -0.032 0.000 0.737 154 K HN 0.025 nan 8.250 nan 0.000 0.444 155 K N 1.671 122.062 120.400 -0.016 0.000 2.773 155 K HA -0.081 4.238 4.320 -0.002 0.000 0.222 155 K C 0.750 177.367 176.600 0.030 0.000 0.985 155 K CA 0.750 57.039 56.287 0.004 0.000 1.126 155 K CB 0.065 32.554 32.500 -0.019 0.000 0.919 155 K HN 0.282 nan 8.250 nan 0.000 0.487 156 Q N -1.299 118.554 119.800 0.088 0.000 1.812 156 Q HA 0.156 4.495 4.340 -0.002 0.000 0.196 156 Q C 1.226 177.523 176.000 0.496 0.000 0.679 156 Q CA -0.046 55.893 55.803 0.227 0.000 0.793 156 Q CB 0.397 29.247 28.738 0.186 0.000 1.215 156 Q HN 0.292 nan 8.270 nan 0.000 0.412 157 I N 1.092 121.799 120.570 0.229 0.000 2.834 157 I HA -0.027 4.141 4.170 -0.002 0.000 0.239 157 I C 1.261 177.524 176.117 0.244 0.000 1.073 157 I CA 0.755 62.182 61.300 0.211 0.000 1.459 157 I CB 0.100 37.869 38.000 -0.385 0.000 1.288 157 I HN 0.226 nan 8.210 nan 0.000 0.455 158 N N 0.227 118.996 118.700 0.114 0.000 2.571 158 N HA -0.209 4.529 4.740 -0.002 0.000 0.189 158 N C 0.915 176.492 175.510 0.111 0.000 1.154 158 N CA 1.158 54.272 53.050 0.107 0.000 0.907 158 N CB -0.324 38.201 38.487 0.063 0.000 0.977 158 N HN 0.503 nan 8.380 nan 0.000 0.449 159 D N -0.007 120.482 120.400 0.148 0.000 2.213 159 D HA -0.156 4.482 4.640 -0.002 0.000 0.205 159 D C 1.134 177.560 176.300 0.211 0.000 0.961 159 D CA 0.329 54.415 54.000 0.144 0.000 0.853 159 D CB -0.103 40.780 40.800 0.138 0.000 0.967 159 D HN 0.157 nan 8.370 nan 0.000 0.496 160 Y N 0.215 120.589 120.300 0.123 0.000 2.490 160 Y HA 0.238 4.785 4.550 -0.005 0.000 0.281 160 Y C 0.468 176.354 175.900 -0.024 0.000 1.174 160 Y CA 0.089 58.232 58.100 0.071 0.000 1.295 160 Y CB 0.442 39.027 38.460 0.209 0.000 1.062 160 Y HN -0.095 nan 8.280 nan 0.000 0.522 161 V N -0.449 119.457 119.914 -0.013 0.000 2.887 161 V HA 0.283 4.401 4.120 -0.002 0.000 0.370 161 V C 0.566 176.651 176.094 -0.014 0.000 1.322 161 V CA 0.082 62.370 62.300 -0.020 0.000 1.267 161 V CB 0.260 32.161 31.823 0.131 0.000 1.344 161 V HN 0.208 nan 8.190 nan 0.000 0.573 162 E N 0.460 120.615 120.200 -0.076 0.000 2.527 162 E HA 0.038 4.387 4.350 -0.002 0.000 0.211 162 E C 1.476 178.037 176.600 -0.066 0.000 1.031 162 E CA 0.185 56.571 56.400 -0.025 0.000 1.654 162 E CB 0.604 30.319 29.700 0.024 0.000 2.873 162 E HN 0.377 nan 8.360 nan 0.000 1.109 163 K N 0.874 121.227 120.400 -0.077 0.000 2.305 163 K HA 0.055 4.374 4.320 -0.002 0.000 0.199 163 K C 1.487 177.940 176.600 -0.246 0.000 1.047 163 K CA 1.513 57.786 56.287 -0.024 0.000 0.976 163 K CB 0.165 32.818 32.500 0.256 0.000 0.765 163 K HN 0.131 nan 8.250 nan 0.000 0.474 164 G N -1.344 107.064 108.800 -0.652 0.000 2.894 164 G HA2 -0.045 3.913 3.960 -0.002 0.000 0.202 164 G HA3 -0.045 3.913 3.960 -0.002 0.000 0.202 164 G C 0.920 175.536 174.900 -0.474 0.000 1.130 164 G CA 0.136 44.651 45.100 -0.975 0.000 0.820 164 G HN 0.285 nan 8.290 nan 0.000 0.647 165 T N 1.818 116.192 114.554 -0.300 0.000 3.320 165 T HA 0.053 4.402 4.350 -0.002 0.000 0.262 165 T C 1.067 175.857 174.700 0.149 0.000 1.187 165 T CA 1.022 63.179 62.100 0.095 0.000 1.038 165 T CB -0.428 68.541 68.868 0.168 0.000 0.939 165 T HN 0.540 nan 8.240 nan 0.000 0.550 166 Q N -0.495 119.282 119.800 -0.039 0.000 2.450 166 Q HA -0.230 4.108 4.340 -0.002 0.000 0.255 166 Q C 0.935 176.951 176.000 0.028 0.000 1.003 166 Q CA 0.549 56.277 55.803 -0.125 0.000 1.097 166 Q CB -2.182 26.258 28.738 -0.497 0.000 1.544 166 Q HN 0.830 nan 8.270 nan 0.000 0.531 167 G N -0.348 108.506 108.800 0.089 0.000 2.255 167 G HA2 -0.233 3.725 3.960 -0.002 0.000 0.239 167 G HA3 -0.233 3.725 3.960 -0.002 0.000 0.239 167 G C 0.345 175.351 174.900 0.176 0.000 1.083 167 G CA 0.228 45.398 45.100 0.116 0.000 0.826 167 G HN 0.097 nan 8.290 nan 0.000 0.493 168 K N -0.517 120.002 120.400 0.198 0.000 2.425 168 K HA 0.393 4.712 4.320 -0.002 0.000 0.201 168 K C 1.305 177.970 176.600 0.109 0.000 1.128 168 K CA 0.229 56.607 56.287 0.153 0.000 1.000 168 K CB 0.732 33.318 32.500 0.143 0.000 0.961 168 K HN 0.551 nan 8.250 nan 0.000 0.555 169 I N 2.480 123.120 120.570 0.116 0.000 2.976 169 I HA 0.049 4.217 4.170 -0.002 0.000 0.328 169 I C 0.781 176.949 176.117 0.085 0.000 1.396 169 I CA -0.173 61.188 61.300 0.101 0.000 0.869 169 I CB 0.948 39.027 38.000 0.131 0.000 2.156 169 I HN -0.302 nan 8.210 nan 0.000 0.595 170 V N -1.854 118.103 119.914 0.071 0.000 3.570 170 V HA 0.112 4.231 4.120 -0.002 0.000 0.293 170 V C 0.065 176.187 176.094 0.048 0.000 1.237 170 V CA 0.753 63.087 62.300 0.057 0.000 1.226 170 V CB -1.623 30.232 31.823 0.053 0.000 1.028 170 V HN 0.551 nan 8.190 nan 0.000 0.430 171 D N -1.013 119.417 120.400 0.050 0.000 3.269 171 D HA 0.369 5.008 4.640 -0.002 0.000 0.119 171 D C 0.844 177.172 176.300 0.047 0.000 1.465 171 D CA -0.092 53.932 54.000 0.040 0.000 1.424 171 D CB 0.563 41.381 40.800 0.030 0.000 2.075 171 D HN 0.110 nan 8.370 nan 0.000 0.311 172 L N -1.234 120.014 121.223 0.041 0.000 3.159 172 L HA -0.212 4.126 4.340 -0.002 0.000 0.370 172 L C -0.908 175.987 176.870 0.041 0.000 1.458 172 L CA 1.253 56.121 54.840 0.046 0.000 3.093 172 L CB -0.970 41.132 42.059 0.072 0.000 1.152 172 L HN 0.230 nan 8.230 nan 0.000 0.779 173 V N 1.112 121.050 119.914 0.040 0.000 2.383 173 V HA 0.223 4.342 4.120 -0.002 0.000 0.275 173 V C 0.880 176.986 176.094 0.021 0.000 1.036 173 V CA 0.592 62.909 62.300 0.028 0.000 0.889 173 V CB 1.459 33.291 31.823 0.017 0.000 0.985 173 V HN 0.380 nan 8.190 nan 0.000 0.459 174 K N 2.714 123.126 120.400 0.019 0.000 2.462 174 K HA 0.270 4.589 4.320 -0.002 0.000 0.201 174 K C 0.224 176.833 176.600 0.015 0.000 1.268 174 K CA -0.070 56.227 56.287 0.016 0.000 0.933 174 K CB 0.885 33.394 32.500 0.014 0.000 1.162 174 K HN 0.602 nan 8.250 nan 0.000 0.527 175 E N 0.320 120.531 120.200 0.018 0.000 2.359 175 E HA 0.599 4.947 4.350 -0.002 0.000 0.266 175 E C -1.866 174.751 176.600 0.029 0.000 0.920 175 E CA -0.809 55.604 56.400 0.021 0.000 0.788 175 E CB 1.457 31.168 29.700 0.019 0.000 1.279 175 E HN -0.126 nan 8.360 nan 0.000 0.438 176 L N 1.737 122.983 121.223 0.040 0.000 2.582 176 L HA 0.389 4.728 4.340 -0.002 0.000 0.257 176 L C -1.562 175.351 176.870 0.072 0.000 0.974 176 L CA -0.542 54.337 54.840 0.065 0.000 0.851 176 L CB 2.113 44.230 42.059 0.097 0.000 1.424 176 L HN 0.757 nan 8.230 nan 0.000 0.412 177 D N 0.432 120.879 120.400 0.078 0.000 2.277 177 D HA 0.436 5.075 4.640 -0.002 0.000 0.250 177 D C 0.028 176.399 176.300 0.117 0.000 1.032 177 D CA -0.342 53.699 54.000 0.068 0.000 0.947 177 D CB 1.334 42.153 40.800 0.031 0.000 1.159 177 D HN 0.345 nan 8.370 nan 0.000 0.460 178 R N 1.773 122.331 120.500 0.096 0.000 2.541 178 R HA 0.249 4.588 4.340 -0.002 0.000 0.245 178 R C -0.409 175.964 176.300 0.123 0.000 1.154 178 R CA 0.239 56.413 56.100 0.123 0.000 1.179 178 R CB -0.208 30.141 30.300 0.082 0.000 1.189 178 R HN 0.416 nan 8.270 nan 0.000 0.526 179 D N -1.158 119.293 120.400 0.084 0.000 3.118 179 D HA -0.013 4.626 4.640 -0.002 0.000 0.222 179 D C -0.325 175.901 176.300 -0.124 0.000 1.470 179 D CA 0.938 54.956 54.000 0.029 0.000 1.347 179 D CB -0.673 40.131 40.800 0.006 0.000 1.221 179 D HN 0.106 nan 8.370 nan 0.000 0.326 180 T N 0.802 115.207 114.554 -0.249 0.000 1.525 180 T HA -0.091 4.258 4.350 -0.002 0.000 0.707 180 T C 1.191 175.384 174.700 -0.845 0.000 0.997 180 T CA 0.361 62.137 62.100 -0.539 0.000 3.716 180 T CB -0.667 67.793 68.868 -0.680 0.000 1.813 180 T HN 0.038 nan 8.240 nan 0.000 0.351 181 V N 1.669 121.381 119.914 -0.338 0.000 3.050 181 V HA 0.337 4.456 4.120 -0.002 0.000 0.223 181 V C 1.194 177.328 176.094 0.066 0.000 1.162 181 V CA 0.085 62.317 62.300 -0.113 0.000 1.247 181 V CB -0.493 31.353 31.823 0.039 0.000 1.125 181 V HN 0.793 nan 8.190 nan 0.000 0.508 182 F N 2.659 122.588 119.950 -0.035 0.000 2.640 182 F HA 0.722 5.248 4.527 -0.001 0.000 0.354 182 F C 0.761 176.585 175.800 0.040 0.000 1.213 182 F CA -0.894 57.116 58.000 0.017 0.000 1.314 182 F CB -0.791 38.191 39.000 -0.030 0.000 1.679 182 F HN 0.179 nan 8.300 nan 0.000 0.622 183 A N 2.766 125.532 122.820 -0.090 0.000 2.336 183 A HA 0.758 5.076 4.320 -0.002 0.000 0.278 183 A C -0.845 176.657 177.584 -0.136 0.000 1.371 183 A CA -0.279 51.734 52.037 -0.040 0.000 0.842 183 A CB 0.488 19.533 19.000 0.075 0.000 1.363 183 A HN 0.576 nan 8.150 nan 0.000 0.517 184 L N -2.807 118.421 121.223 0.009 0.000 2.491 184 L HA 0.724 5.063 4.340 -0.002 0.000 0.254 184 L C -1.171 175.783 176.870 0.140 0.000 1.048 184 L CA -0.523 54.319 54.840 0.004 0.000 0.855 184 L CB 2.367 44.395 42.059 -0.052 0.000 1.466 184 L HN 0.466 nan 8.230 nan 0.000 0.409 185 V N 0.596 120.588 119.914 0.131 0.000 2.950 185 V HA 0.352 4.471 4.120 -0.002 0.000 0.295 185 V C -1.315 174.838 176.094 0.098 0.000 1.297 185 V CA -0.604 61.825 62.300 0.215 0.000 0.962 185 V CB 2.262 34.341 31.823 0.426 0.000 1.081 185 V HN 0.824 nan 8.190 nan 0.000 0.432 186 N N 2.935 121.667 118.700 0.053 0.000 2.666 186 N HA 0.290 5.029 4.740 -0.002 0.000 0.253 186 N C -0.702 174.728 175.510 -0.133 0.000 1.621 186 N CA -0.435 52.529 53.050 -0.143 0.000 0.785 186 N CB 0.710 39.162 38.487 -0.058 0.000 1.332 186 N HN 0.723 nan 8.380 nan 0.000 0.514 187 Y N 0.588 120.929 120.300 0.068 0.000 2.245 187 Y HA 0.417 4.968 4.550 0.001 0.000 0.355 187 Y C 0.270 176.212 175.900 0.070 0.000 1.278 187 Y CA -0.404 57.728 58.100 0.054 0.000 1.593 187 Y CB 0.552 38.999 38.460 -0.023 0.000 1.393 187 Y HN 0.087 nan 8.280 nan 0.000 0.662 188 I N 1.176 121.903 120.570 0.262 0.000 2.731 188 I HA 0.222 4.391 4.170 -0.002 0.000 0.286 188 I C -2.356 173.947 176.117 0.309 0.000 1.421 188 I CA -0.662 60.773 61.300 0.224 0.000 1.071 188 I CB 1.241 39.323 38.000 0.136 0.000 1.375 188 I HN 0.738 nan 8.210 nan 0.000 0.425 189 F N 9.633 129.700 119.950 0.195 0.000 2.371 189 F HA 0.407 4.934 4.527 -0.001 0.000 0.343 189 F C -0.230 175.685 175.800 0.193 0.000 1.150 189 F CA -0.732 57.371 58.000 0.171 0.000 1.220 189 F CB 0.369 39.431 39.000 0.102 0.000 1.475 189 F HN 0.490 nan 8.300 nan 0.000 0.521 190 F N 4.866 124.800 119.950 -0.027 0.000 2.724 190 F HA 0.221 4.746 4.527 -0.003 0.000 0.313 190 F C -0.485 175.297 175.800 -0.031 0.000 1.177 190 F CA 0.432 58.453 58.000 0.036 0.000 1.352 190 F CB 0.427 39.485 39.000 0.097 0.000 1.074 190 F HN 0.269 nan 8.300 nan 0.000 0.629 191 K N 1.364 121.100 120.400 -1.106 0.000 2.570 191 K HA 0.569 4.888 4.320 -0.002 0.000 0.256 191 K C -0.850 174.894 176.600 -1.428 0.000 0.939 191 K CA -0.211 55.457 56.287 -1.031 0.000 0.833 191 K CB 1.369 33.670 32.500 -0.330 0.000 1.318 191 K HN 1.012 nan 8.250 nan 0.000 0.433 192 G N 1.475 109.630 108.800 -1.075 0.000 2.632 192 G HA2 0.619 4.578 3.960 -0.002 0.000 0.292 192 G HA3 0.619 4.578 3.960 -0.002 0.000 0.292 192 G C -1.542 173.066 174.900 -0.485 0.000 1.465 192 G CA -0.392 44.236 45.100 -0.786 0.000 0.824 192 G HN 0.455 nan 8.290 nan 0.000 0.509 193 K N -0.954 119.195 120.400 -0.420 0.000 2.756 193 K HA 0.459 4.778 4.320 -0.002 0.000 0.286 193 K C -1.791 174.442 176.600 -0.610 0.000 1.029 193 K CA -0.988 54.955 56.287 -0.574 0.000 0.791 193 K CB 1.115 33.477 32.500 -0.230 0.000 1.481 193 K HN 0.519 nan 8.250 nan 0.000 0.360 194 W N 2.115 123.499 121.300 0.139 0.000 2.656 194 W HA 0.299 4.958 4.660 -0.001 0.000 0.327 194 W C 0.904 177.480 176.519 0.096 0.000 1.041 194 W CA -0.503 56.911 57.345 0.116 0.000 1.229 194 W CB 1.469 30.993 29.460 0.107 0.000 1.397 194 W HN 0.772 nan 8.180 nan 0.000 0.479 195 E N 0.990 121.356 120.200 0.277 0.000 2.031 195 E HA -0.138 4.211 4.350 -0.002 0.000 0.193 195 E C 1.065 177.762 176.600 0.161 0.000 0.994 195 E CA 0.820 57.325 56.400 0.175 0.000 0.800 195 E CB 0.059 29.843 29.700 0.140 0.000 0.752 195 E HN 0.058 nan 8.360 nan 0.000 0.447 196 R N 2.359 122.959 120.500 0.166 0.000 2.522 196 R HA 0.257 4.596 4.340 -0.002 0.000 0.290 196 R C -2.205 174.185 176.300 0.150 0.000 1.216 196 R CA -2.546 53.605 56.100 0.086 0.000 1.250 196 R CB 0.498 30.805 30.300 0.012 0.000 1.143 196 R HN 0.250 nan 8.270 nan 0.000 0.553 197 P HA -0.025 nan 4.420 nan 0.000 0.293 197 P C -0.366 177.049 177.300 0.192 0.000 1.285 197 P CA -0.025 63.250 63.100 0.292 0.000 0.775 197 P CB 0.642 32.503 31.700 0.269 0.000 1.351 198 F N -1.755 118.235 119.950 0.067 0.000 2.640 198 F HA 0.344 4.870 4.527 -0.002 0.000 0.324 198 F C -0.316 175.510 175.800 0.044 0.000 1.077 198 F CA -0.776 57.219 58.000 -0.008 0.000 0.965 198 F CB 1.813 40.792 39.000 -0.035 0.000 1.351 198 F HN 0.112 nan 8.300 nan 0.000 0.487 199 E N 1.301 121.544 120.200 0.071 0.000 2.092 199 E HA 0.285 4.634 4.350 -0.002 0.000 0.271 199 E C 0.127 176.853 176.600 0.211 0.000 0.919 199 E CA -0.290 56.162 56.400 0.087 0.000 0.760 199 E CB 1.567 31.238 29.700 -0.048 0.000 1.106 199 E HN 0.389 nan 8.360 nan 0.000 0.408 200 V N 3.115 123.141 119.914 0.187 0.000 3.383 200 V HA -0.164 3.955 4.120 -0.002 0.000 0.272 200 V C 0.391 176.549 176.094 0.106 0.000 1.181 200 V CA 1.369 63.764 62.300 0.158 0.000 1.171 200 V CB -0.301 31.592 31.823 0.117 0.000 0.800 200 V HN 0.505 nan 8.190 nan 0.000 0.515 201 K N -1.156 119.293 120.400 0.082 0.000 2.399 201 K HA 0.317 4.635 4.320 -0.002 0.000 0.204 201 K C 0.674 177.293 176.600 0.032 0.000 1.023 201 K CA 0.332 56.649 56.287 0.049 0.000 1.127 201 K CB 0.186 32.706 32.500 0.034 0.000 0.856 201 K HN 0.298 nan 8.250 nan 0.000 0.514 202 D N 0.332 120.755 120.400 0.038 0.000 2.388 202 D HA 0.009 4.647 4.640 -0.002 0.000 0.208 202 D C -0.377 175.954 176.300 0.051 0.000 1.035 202 D CA 0.316 54.321 54.000 0.007 0.000 0.875 202 D CB 0.444 41.209 40.800 -0.059 0.000 0.984 202 D HN 0.011 nan 8.370 nan 0.000 0.508 203 T N 2.359 116.970 114.554 0.096 0.000 2.758 203 T HA 0.107 4.455 4.350 -0.002 0.000 0.281 203 T C -0.187 174.555 174.700 0.071 0.000 0.963 203 T CA 0.379 62.541 62.100 0.103 0.000 1.201 203 T CB -0.205 68.727 68.868 0.106 0.000 0.906 203 T HN 0.212 nan 8.240 nan 0.000 0.528 204 E N 1.953 122.196 120.200 0.072 0.000 2.291 204 E HA 0.297 4.645 4.350 -0.002 0.000 0.276 204 E C -0.830 175.812 176.600 0.071 0.000 0.896 204 E CA -1.008 55.429 56.400 0.063 0.000 0.774 204 E CB 1.338 31.073 29.700 0.057 0.000 1.227 204 E HN 0.530 nan 8.360 nan 0.000 0.413 205 E N 3.372 123.607 120.200 0.059 0.000 2.491 205 E HA -0.071 4.278 4.350 -0.002 0.000 0.250 205 E C -0.648 175.995 176.600 0.071 0.000 1.061 205 E CA 0.559 56.996 56.400 0.061 0.000 0.942 205 E CB 0.596 30.325 29.700 0.047 0.000 0.957 205 E HN 0.508 nan 8.360 nan 0.000 0.480 206 E N 3.476 123.729 120.200 0.088 0.000 2.423 206 E HA 0.137 4.486 4.350 -0.002 0.000 0.269 206 E C -1.155 175.522 176.600 0.128 0.000 0.948 206 E CA -0.952 55.505 56.400 0.096 0.000 0.802 206 E CB 1.129 30.886 29.700 0.094 0.000 1.339 206 E HN 0.470 nan 8.360 nan 0.000 0.445 207 D N 1.791 122.281 120.400 0.149 0.000 2.422 207 D HA 0.023 4.661 4.640 -0.002 0.000 0.263 207 D C -0.770 175.768 176.300 0.396 0.000 1.334 207 D CA 0.421 54.591 54.000 0.284 0.000 1.105 207 D CB -0.406 40.560 40.800 0.277 0.000 1.107 207 D HN 0.106 nan 8.370 nan 0.000 0.522 208 F N 3.490 123.548 119.950 0.180 0.000 2.415 208 F HA 0.329 4.854 4.527 -0.003 0.000 0.348 208 F C -0.506 175.395 175.800 0.167 0.000 1.119 208 F CA -0.947 57.142 58.000 0.149 0.000 1.069 208 F CB 0.659 39.700 39.000 0.068 0.000 1.124 208 F HN 0.263 nan 8.300 nan 0.000 0.472 209 H N 5.662 124.547 119.070 -0.307 0.000 2.505 209 H HA 0.463 5.018 4.556 -0.002 0.000 0.338 209 H C -0.081 174.924 175.328 -0.537 0.000 1.057 209 H CA -0.873 54.938 56.048 -0.394 0.000 1.202 209 H CB 2.208 31.884 29.762 -0.143 0.000 1.466 209 H HN 0.529 nan 8.280 nan 0.000 0.499 210 V N 1.654 121.299 119.914 -0.449 0.000 6.227 210 V HA -0.071 4.048 4.120 -0.002 0.000 0.208 210 V C 0.856 176.885 176.094 -0.108 0.000 1.547 210 V CA -0.078 62.040 62.300 -0.303 0.000 0.816 210 V CB 0.201 31.861 31.823 -0.271 0.000 1.454 210 V HN 0.706 nan 8.190 nan 0.000 0.355 211 D N -0.735 119.621 120.400 -0.074 0.000 2.349 211 D HA 0.009 4.648 4.640 -0.002 0.000 0.239 211 D C 0.602 176.896 176.300 -0.010 0.000 1.315 211 D CA 0.404 54.388 54.000 -0.026 0.000 0.937 211 D CB 0.347 41.135 40.800 -0.020 0.000 1.133 211 D HN 0.428 nan 8.370 nan 0.000 0.489 212 Q N -0.364 119.439 119.800 0.005 0.000 2.228 212 Q HA 0.202 4.541 4.340 -0.002 0.000 0.211 212 Q C 0.555 176.560 176.000 0.009 0.000 0.890 212 Q CA -0.221 55.593 55.803 0.018 0.000 0.953 212 Q CB 0.716 29.463 28.738 0.015 0.000 1.053 212 Q HN 0.210 nan 8.270 nan 0.000 0.471 213 V N -0.908 119.003 119.914 -0.005 0.000 3.350 213 V HA 0.017 4.136 4.120 -0.002 0.000 0.246 213 V C 0.561 176.637 176.094 -0.030 0.000 1.363 213 V CA 1.057 63.350 62.300 -0.012 0.000 1.162 213 V CB 1.369 33.185 31.823 -0.012 0.000 0.947 213 V HN 0.348 nan 8.190 nan 0.000 0.454 214 T N 0.462 114.987 114.554 -0.050 0.000 3.255 214 T HA 0.243 4.591 4.350 -0.002 0.000 0.243 214 T C 0.331 174.931 174.700 -0.167 0.000 1.057 214 T CA 0.287 62.328 62.100 -0.097 0.000 1.121 214 T CB -0.558 68.253 68.868 -0.096 0.000 1.104 214 T HN 0.546 nan 8.240 nan 0.000 0.571 215 T N 0.596 115.078 114.554 -0.119 0.000 2.738 215 T HA 0.497 4.846 4.350 -0.002 0.000 0.293 215 T C 0.712 175.029 174.700 -0.639 0.000 0.913 215 T CA -0.668 61.346 62.100 -0.143 0.000 1.103 215 T CB 0.260 69.282 68.868 0.258 0.000 0.880 215 T HN 0.248 nan 8.240 nan 0.000 0.526 216 V N 2.242 121.395 119.914 -1.268 0.000 3.613 216 V HA 0.597 4.716 4.120 -0.002 0.000 0.283 216 V C 0.563 176.380 176.094 -0.461 0.000 1.052 216 V CA -1.166 60.702 62.300 -0.720 0.000 0.937 216 V CB 0.577 32.158 31.823 -0.404 0.000 1.241 216 V HN 0.874 nan 8.190 nan 0.000 0.429 217 K N 0.051 120.366 120.400 -0.143 0.000 3.204 217 K HA 0.341 4.660 4.320 -0.002 0.000 0.196 217 K C -1.239 175.384 176.600 0.037 0.000 1.229 217 K CA -0.138 56.155 56.287 0.009 0.000 0.820 217 K CB 1.704 34.212 32.500 0.013 0.000 1.130 217 K HN 0.358 nan 8.250 nan 0.000 0.569 218 V N 1.841 121.808 119.914 0.089 0.000 2.924 218 V HA 0.155 4.274 4.120 -0.002 0.000 0.305 218 V C -2.138 174.007 176.094 0.085 0.000 1.073 218 V CA -1.758 60.613 62.300 0.119 0.000 1.098 218 V CB 1.235 33.207 31.823 0.249 0.000 1.000 218 V HN 0.299 nan 8.190 nan 0.000 0.484 219 P HA 0.192 nan 4.420 nan 0.000 0.220 219 P C 0.226 177.546 177.300 0.033 0.000 1.806 219 P CA 0.156 63.280 63.100 0.040 0.000 0.976 219 P CB 0.009 31.723 31.700 0.023 0.000 1.952 220 M N 0.446 120.078 119.600 0.054 0.000 1.722 220 M HA 0.050 4.528 4.480 -0.002 0.000 0.130 220 M C 0.815 177.151 176.300 0.059 0.000 1.163 220 M CA 1.350 56.683 55.300 0.056 0.000 0.587 220 M CB -0.037 32.635 32.600 0.120 0.000 0.913 220 M HN 0.114 nan 8.290 nan 0.000 0.257 221 M N -1.278 118.377 119.600 0.093 0.000 2.880 221 M HA 0.447 4.926 4.480 -0.002 0.000 0.269 221 M C -1.626 174.805 176.300 0.218 0.000 1.248 221 M CA -0.778 54.627 55.300 0.176 0.000 0.821 221 M CB 2.750 35.407 32.600 0.094 0.000 1.650 221 M HN 0.375 nan 8.290 nan 0.000 0.479 222 K N 0.304 120.869 120.400 0.275 0.000 2.551 222 K HA 0.831 5.149 4.320 -0.002 0.000 0.269 222 K C -1.534 174.795 176.600 -0.452 0.000 0.949 222 K CA -1.027 55.217 56.287 -0.072 0.000 0.849 222 K CB 3.506 35.921 32.500 -0.141 0.000 1.411 222 K HN 0.737 nan 8.250 nan 0.000 0.432 223 R N 0.669 120.906 120.500 -0.439 0.000 3.176 223 R HA 0.247 4.586 4.340 -0.002 0.000 0.284 223 R C -2.071 174.074 176.300 -0.258 0.000 0.985 223 R CA -0.909 54.901 56.100 -0.484 0.000 0.853 223 R CB 0.337 30.089 30.300 -0.913 0.000 1.309 223 R HN 0.407 nan 8.270 nan 0.000 0.528 224 L N 2.879 123.937 121.223 -0.275 0.000 2.488 224 L HA 0.537 4.875 4.340 -0.002 0.000 0.250 224 L C -0.045 176.493 176.870 -0.553 0.000 1.280 224 L CA 0.301 54.947 54.840 -0.323 0.000 0.929 224 L CB 0.561 42.480 42.059 -0.234 0.000 1.200 224 L HN 0.910 nan 8.230 nan 0.000 0.495 225 G N 2.530 110.628 108.800 -1.170 0.000 2.543 225 G HA2 0.386 4.345 3.960 -0.002 0.000 0.290 225 G HA3 0.386 4.345 3.960 -0.002 0.000 0.290 225 G C 0.316 174.427 174.900 -1.315 0.000 1.310 225 G CA -0.555 43.649 45.100 -1.493 0.000 1.025 225 G HN 0.426 nan 8.290 nan 0.000 0.502 226 M N 0.996 120.068 119.600 -0.880 0.000 3.252 226 M HA 0.255 4.733 4.480 -0.002 0.000 0.252 226 M C -0.824 175.284 176.300 -0.320 0.000 1.162 226 M CA -0.296 54.715 55.300 -0.482 0.000 1.063 226 M CB -0.119 32.313 32.600 -0.280 0.000 1.238 226 M HN 0.195 nan 8.290 nan 0.000 0.564 227 F N 0.899 120.760 119.950 -0.148 0.000 2.623 227 F HA -0.084 4.441 4.527 -0.002 0.000 0.386 227 F C 1.230 176.965 175.800 -0.108 0.000 1.068 227 F CA 0.292 58.203 58.000 -0.148 0.000 1.265 227 F CB -0.538 38.331 39.000 -0.219 0.000 1.026 227 F HN 0.335 nan 8.300 nan 0.000 0.568 228 N N 3.014 121.794 118.700 0.132 0.000 3.117 228 N HA 0.072 4.811 4.740 -0.002 0.000 0.323 228 N C -0.326 175.204 175.510 0.033 0.000 1.245 228 N CA -0.086 53.005 53.050 0.069 0.000 1.191 228 N CB -0.319 38.206 38.487 0.063 0.000 1.451 228 N HN 0.478 nan 8.380 nan 0.000 0.555 229 I N 0.859 121.450 120.570 0.036 0.000 2.304 229 I HA 0.116 4.284 4.170 -0.002 0.000 0.291 229 I C -0.246 175.990 176.117 0.199 0.000 1.018 229 I CA -0.349 60.961 61.300 0.017 0.000 1.260 229 I CB 0.546 38.428 38.000 -0.196 0.000 1.390 229 I HN 0.297 nan 8.210 nan 0.000 0.475 230 Q N 6.835 126.754 119.800 0.198 0.000 2.378 230 Q HA 0.321 4.660 4.340 -0.002 0.000 0.276 230 Q C -1.293 174.890 176.000 0.305 0.000 1.083 230 Q CA -0.681 55.265 55.803 0.237 0.000 0.856 230 Q CB 1.772 30.594 28.738 0.141 0.000 1.383 230 Q HN 0.641 nan 8.270 nan 0.000 0.458 231 H N 1.103 120.210 119.070 0.063 0.000 2.651 231 H HA 0.225 4.780 4.556 -0.002 0.000 0.252 231 H C -1.250 174.071 175.328 -0.013 0.000 1.365 231 H CA -0.296 55.688 56.048 -0.108 0.000 1.539 231 H CB 0.398 29.891 29.762 -0.447 0.000 1.621 231 H HN 0.663 nan 8.280 nan 0.000 0.526 232 C N 3.242 122.545 119.300 0.004 0.000 2.604 232 C HA 0.122 4.581 4.460 -0.002 0.000 0.396 232 C C 2.076 177.096 174.990 0.049 0.000 1.282 232 C CA -0.122 58.955 59.018 0.099 0.000 2.292 232 C CB 0.158 28.051 27.740 0.256 0.000 2.633 232 C HN 0.925 nan 8.230 nan 0.000 0.620 233 K N 2.481 122.936 120.400 0.092 0.000 2.296 233 K HA -0.066 4.253 4.320 -0.002 0.000 0.200 233 K C 2.100 178.789 176.600 0.148 0.000 1.048 233 K CA 0.946 57.300 56.287 0.110 0.000 0.966 233 K CB -0.148 32.407 32.500 0.092 0.000 0.754 233 K HN 0.767 nan 8.250 nan 0.000 0.466 234 K N 1.209 121.667 120.400 0.097 0.000 2.000 234 K HA -0.185 4.134 4.320 -0.002 0.000 0.218 234 K C 1.939 178.467 176.600 -0.121 0.000 1.053 234 K CA 2.130 58.433 56.287 0.026 0.000 0.946 234 K CB -0.147 32.384 32.500 0.052 0.000 0.723 234 K HN 0.272 nan 8.250 nan 0.000 0.446 235 L N -2.607 118.613 121.223 -0.004 0.000 2.575 235 L HA 0.249 4.587 4.340 -0.002 0.000 0.228 235 L C 0.616 177.617 176.870 0.218 0.000 1.075 235 L CA 0.017 54.826 54.840 -0.050 0.000 0.867 235 L CB -0.128 42.052 42.059 0.201 0.000 1.097 235 L HN 0.168 nan 8.230 nan 0.000 0.485 236 S N 0.467 116.269 115.700 0.170 0.000 3.430 236 S HA -0.129 4.340 4.470 -0.002 0.000 0.442 236 S C 0.001 174.535 174.600 -0.110 0.000 0.845 236 S CA 0.621 58.834 58.200 0.022 0.000 1.357 236 S CB -0.797 62.481 63.200 0.132 0.000 0.925 236 S HN 0.810 nan 8.310 nan 0.000 0.642 237 S N 1.004 116.492 115.700 -0.354 0.000 2.761 237 S HA 0.516 4.984 4.470 -0.002 0.000 0.290 237 S C -1.718 172.712 174.600 -0.283 0.000 1.222 237 S CA -0.824 57.236 58.200 -0.234 0.000 0.954 237 S CB 0.550 63.842 63.200 0.152 0.000 1.281 237 S HN 0.584 nan 8.310 nan 0.000 0.527 238 W N 2.367 123.677 121.300 0.016 0.000 2.283 238 W HA 0.534 5.193 4.660 -0.002 0.000 0.317 238 W C -0.809 175.631 176.519 -0.133 0.000 1.042 238 W CA -0.480 56.887 57.345 0.035 0.000 1.348 238 W CB 0.996 30.538 29.460 0.136 0.000 1.216 238 W HN 0.259 nan 8.180 nan 0.000 0.404 239 V N 6.981 126.910 119.914 0.024 0.000 2.258 239 V HA 0.074 4.193 4.120 -0.002 0.000 0.258 239 V C 0.138 176.027 176.094 -0.340 0.000 1.121 239 V CA -0.546 61.428 62.300 -0.544 0.000 0.942 239 V CB -0.456 30.695 31.823 -1.120 0.000 1.170 239 V HN 0.322 nan 8.190 nan 0.000 0.487 240 L N 4.526 125.650 121.223 -0.165 0.000 2.421 240 L HA 0.600 4.939 4.340 -0.002 0.000 0.263 240 L C -0.433 176.421 176.870 -0.027 0.000 1.122 240 L CA 0.063 54.855 54.840 -0.079 0.000 0.804 240 L CB 1.395 43.429 42.059 -0.042 0.000 1.150 240 L HN 0.446 nan 8.230 nan 0.000 0.457 241 L N 4.808 126.009 121.223 -0.037 0.000 2.464 241 L HA 0.532 4.871 4.340 -0.002 0.000 0.266 241 L C -1.549 175.287 176.870 -0.056 0.000 0.965 241 L CA -0.412 54.403 54.840 -0.041 0.000 0.833 241 L CB 2.009 44.063 42.059 -0.008 0.000 1.296 241 L HN 0.628 nan 8.230 nan 0.000 0.405 242 M N 3.621 123.166 119.600 -0.092 0.000 2.518 242 M HA 0.401 4.880 4.480 -0.002 0.000 0.300 242 M C -0.893 175.419 176.300 0.021 0.000 1.175 242 M CA -0.903 54.351 55.300 -0.077 0.000 0.890 242 M CB 2.105 34.619 32.600 -0.143 0.000 1.710 242 M HN 0.445 nan 8.290 nan 0.000 0.453 243 K N 1.817 122.294 120.400 0.128 0.000 2.293 243 K HA 0.451 4.770 4.320 -0.002 0.000 0.267 243 K C -1.106 175.675 176.600 0.301 0.000 1.010 243 K CA -0.070 56.324 56.287 0.178 0.000 0.875 243 K CB 0.460 33.052 32.500 0.154 0.000 1.106 243 K HN 0.329 nan 8.250 nan 0.000 0.450 244 Y N 2.577 123.025 120.300 0.246 0.000 2.296 244 Y HA -0.037 4.512 4.550 -0.002 0.000 0.396 244 Y C 1.405 177.347 175.900 0.069 0.000 1.347 244 Y CA -0.036 58.121 58.100 0.094 0.000 1.875 244 Y CB 0.202 38.668 38.460 0.010 0.000 1.685 244 Y HN 0.448 nan 8.280 nan 0.000 0.642 245 L N -1.440 119.914 121.223 0.219 0.000 2.357 245 L HA 0.406 4.744 4.340 -0.002 0.000 0.211 245 L C 0.937 177.851 176.870 0.074 0.000 1.075 245 L CA 0.431 55.334 54.840 0.106 0.000 0.830 245 L CB -1.182 40.895 42.059 0.029 0.000 0.996 245 L HN 0.455 nan 8.230 nan 0.000 0.467 246 G N -0.278 108.554 108.800 0.055 0.000 2.728 246 G HA2 0.300 4.258 3.960 -0.002 0.000 0.296 246 G HA3 0.300 4.258 3.960 -0.002 0.000 0.296 246 G C -0.339 174.595 174.900 0.057 0.000 1.401 246 G CA -0.513 44.608 45.100 0.036 0.000 1.007 246 G HN 0.063 nan 8.290 nan 0.000 0.527 247 N N -0.262 118.482 118.700 0.074 0.000 2.691 247 N HA -0.197 4.541 4.740 -0.002 0.000 0.259 247 N C 0.464 176.033 175.510 0.098 0.000 0.961 247 N CA 1.204 54.302 53.050 0.080 0.000 0.828 247 N CB -0.281 38.236 38.487 0.050 0.000 0.936 247 N HN 0.905 nan 8.380 nan 0.000 0.553 248 A N -0.824 122.092 122.820 0.161 0.000 2.365 248 A HA 0.696 5.014 4.320 -0.002 0.000 0.318 248 A C 0.152 177.954 177.584 0.362 0.000 1.091 248 A CA -0.471 51.697 52.037 0.219 0.000 0.763 248 A CB 1.147 20.239 19.000 0.152 0.000 1.248 248 A HN 0.247 nan 8.150 nan 0.000 0.442 249 T N 0.669 115.390 114.554 0.278 0.000 3.154 249 T HA 0.636 4.985 4.350 -0.002 0.000 0.381 249 T C 0.321 175.120 174.700 0.166 0.000 1.368 249 T CA 0.144 62.369 62.100 0.209 0.000 1.155 249 T CB 0.546 69.492 68.868 0.131 0.000 1.120 249 T HN 1.406 nan 8.240 nan 0.000 0.570 250 A N 3.518 126.402 122.820 0.107 0.000 2.536 250 A HA 0.587 4.905 4.320 -0.002 0.000 0.234 250 A C 0.118 177.612 177.584 -0.149 0.000 1.076 250 A CA -0.242 51.775 52.037 -0.033 0.000 0.769 250 A CB 0.010 18.789 19.000 -0.370 0.000 1.020 250 A HN 0.932 nan 8.150 nan 0.000 0.508 251 I N -1.001 119.467 120.570 -0.170 0.000 2.934 251 I HA 0.593 4.761 4.170 -0.002 0.000 0.306 251 I C -0.395 175.686 176.117 -0.060 0.000 1.110 251 I CA -0.445 60.831 61.300 -0.041 0.000 1.019 251 I CB 1.908 40.050 38.000 0.238 0.000 1.227 251 I HN 0.681 nan 8.210 nan 0.000 0.434 252 F N 3.068 123.247 119.950 0.381 0.000 2.347 252 F HA 0.464 4.990 4.527 -0.003 0.000 0.266 252 F C -0.273 175.956 175.800 0.715 0.000 0.884 252 F CA -0.269 58.035 58.000 0.507 0.000 1.123 252 F CB -0.078 39.142 39.000 0.368 0.000 1.098 252 F HN 0.263 nan 8.300 nan 0.000 0.803 253 F N -0.253 119.990 119.950 0.488 0.000 2.183 253 F HA 0.019 4.545 4.527 -0.002 0.000 0.318 253 F C -0.579 175.524 175.800 0.505 0.000 1.197 253 F CA -0.461 57.781 58.000 0.403 0.000 0.913 253 F CB -0.702 38.500 39.000 0.335 0.000 4.134 253 F HN -0.001 nan 8.300 nan 0.000 0.138 254 L N 2.292 123.891 121.223 0.625 0.000 3.535 254 L HA 0.432 4.770 4.340 -0.002 0.000 0.231 254 L C -2.613 174.535 176.870 0.464 0.000 0.986 254 L CA -0.784 54.400 54.840 0.574 0.000 1.318 254 L CB 0.934 43.385 42.059 0.654 0.000 1.793 254 L HN 0.213 nan 8.230 nan 0.000 0.685 255 P HA -0.082 nan 4.420 nan 0.000 0.273 255 P C -0.253 177.186 177.300 0.231 0.000 1.193 255 P CA 0.590 63.864 63.100 0.291 0.000 0.777 255 P CB 0.731 32.596 31.700 0.275 0.000 0.803 256 D N 0.853 121.352 120.400 0.165 0.000 2.196 256 D HA -0.018 4.621 4.640 -0.002 0.000 0.228 256 D C 0.430 176.799 176.300 0.115 0.000 1.028 256 D CA 1.267 55.343 54.000 0.127 0.000 0.924 256 D CB 0.027 40.878 40.800 0.084 0.000 1.025 256 D HN 0.356 nan 8.370 nan 0.000 0.438 257 E N -1.491 118.760 120.200 0.086 0.000 3.554 257 E HA 0.458 4.807 4.350 -0.002 0.000 0.286 257 E C -0.328 176.305 176.600 0.055 0.000 1.173 257 E CA 0.137 56.580 56.400 0.071 0.000 1.117 257 E CB 0.323 30.055 29.700 0.052 0.000 1.323 257 E HN 0.320 nan 8.360 nan 0.000 0.394 258 G N 1.330 110.171 108.800 0.068 0.000 2.276 258 G HA2 -0.161 3.797 3.960 -0.002 0.000 0.177 258 G HA3 -0.161 3.797 3.960 -0.002 0.000 0.177 258 G C -0.236 174.703 174.900 0.065 0.000 1.017 258 G CA -0.675 44.458 45.100 0.054 0.000 0.750 258 G HN 0.087 nan 8.290 nan 0.000 0.506 259 K N 0.289 120.744 120.400 0.092 0.000 2.350 259 K HA 0.770 5.088 4.320 -0.002 0.000 0.279 259 K C 0.748 177.425 176.600 0.129 0.000 1.027 259 K CA 0.167 56.523 56.287 0.116 0.000 0.969 259 K CB 1.160 33.751 32.500 0.151 0.000 0.954 259 K HN 0.254 nan 8.250 nan 0.000 0.474 260 L N 0.177 121.472 121.223 0.121 0.000 3.189 260 L HA 0.071 4.410 4.340 -0.002 0.000 0.167 260 L C 0.529 177.467 176.870 0.113 0.000 1.284 260 L CA -0.539 54.365 54.840 0.107 0.000 0.916 260 L CB -0.790 41.306 42.059 0.062 0.000 1.792 260 L HN 0.586 nan 8.230 nan 0.000 0.559 261 Q N 1.048 120.902 119.800 0.090 0.000 2.870 261 Q HA -0.118 4.220 4.340 -0.002 0.000 0.189 261 Q C 0.792 176.903 176.000 0.184 0.000 1.161 261 Q CA 0.956 56.815 55.803 0.094 0.000 1.248 261 Q CB -0.242 28.540 28.738 0.073 0.000 1.302 261 Q HN 0.590 nan 8.270 nan 0.000 0.693 262 H N -1.876 117.209 119.070 0.025 0.000 4.923 262 H HA -0.261 4.293 4.556 -0.002 0.000 0.073 262 H C 0.534 175.886 175.328 0.040 0.000 0.574 262 H CA 1.930 57.996 56.048 0.031 0.000 1.046 262 H CB -0.875 28.913 29.762 0.043 0.000 0.465 262 H HN 0.387 nan 8.280 nan 0.000 0.757 263 L N 1.284 122.551 121.223 0.073 0.000 2.496 263 L HA 0.148 4.487 4.340 -0.002 0.000 0.189 263 L C 2.608 179.493 176.870 0.026 0.000 1.308 263 L CA 1.200 56.062 54.840 0.036 0.000 0.912 263 L CB -1.075 41.077 42.059 0.155 0.000 1.148 263 L HN 0.164 nan 8.230 nan 0.000 0.537 264 E N 0.132 120.393 120.200 0.102 0.000 2.277 264 E HA -0.346 4.002 4.350 -0.002 0.000 0.216 264 E C 1.658 178.269 176.600 0.019 0.000 1.068 264 E CA 2.189 58.664 56.400 0.126 0.000 0.866 264 E CB -0.206 29.537 29.700 0.072 0.000 0.749 264 E HN 0.368 nan 8.360 nan 0.000 0.465 265 N N 0.087 118.784 118.700 -0.005 0.000 2.319 265 N HA -0.055 4.683 4.740 -0.002 0.000 0.189 265 N C 0.694 176.152 175.510 -0.087 0.000 1.042 265 N CA 0.841 53.869 53.050 -0.038 0.000 0.879 265 N CB 0.327 38.814 38.487 0.001 0.000 1.052 265 N HN 0.017 nan 8.380 nan 0.000 0.446 266 E N 0.062 120.209 120.200 -0.089 0.000 2.365 266 E HA 0.075 4.424 4.350 -0.002 0.000 0.188 266 E C -0.470 176.013 176.600 -0.194 0.000 1.102 266 E CA -0.157 56.164 56.400 -0.131 0.000 0.927 266 E CB 0.131 29.754 29.700 -0.128 0.000 1.073 266 E HN 0.321 nan 8.360 nan 0.000 0.467 267 L N 1.410 122.474 121.223 -0.265 0.000 2.319 267 L HA 0.135 4.473 4.340 -0.002 0.000 0.280 267 L C 0.185 176.660 176.870 -0.659 0.000 1.099 267 L CA 0.158 54.768 54.840 -0.384 0.000 0.828 267 L CB 0.924 42.753 42.059 -0.383 0.000 1.150 267 L HN 0.058 nan 8.230 nan 0.000 0.442 268 T N 0.960 115.263 114.554 -0.420 0.000 2.804 268 T HA 0.183 4.531 4.350 -0.002 0.000 0.272 268 T C 0.789 175.466 174.700 -0.037 0.000 0.986 268 T CA -0.433 61.498 62.100 -0.282 0.000 0.999 268 T CB 1.053 69.867 68.868 -0.090 0.000 1.307 268 T HN 0.626 nan 8.240 nan 0.000 0.586 269 H N 0.555 119.668 119.070 0.071 0.000 2.329 269 H HA -0.032 4.523 4.556 -0.002 0.000 0.306 269 H C 0.975 176.365 175.328 0.104 0.000 1.062 269 H CA 1.968 58.127 56.048 0.185 0.000 1.364 269 H CB -0.199 29.660 29.762 0.160 0.000 1.409 269 H HN 0.597 nan 8.280 nan 0.000 0.519 270 D N 1.440 121.819 120.400 -0.035 0.000 2.149 270 D HA -0.145 4.494 4.640 -0.002 0.000 0.198 270 D C 2.289 178.500 176.300 -0.149 0.000 0.990 270 D CA 1.059 54.987 54.000 -0.120 0.000 0.839 270 D CB 0.041 40.837 40.800 -0.006 0.000 0.948 270 D HN 0.312 nan 8.370 nan 0.000 0.460 271 I N 0.973 121.486 120.570 -0.095 0.000 2.248 271 I HA -0.212 3.957 4.170 -0.002 0.000 0.248 271 I C 2.003 178.049 176.117 -0.118 0.000 1.107 271 I CA 1.170 62.406 61.300 -0.106 0.000 1.373 271 I CB -0.753 37.258 38.000 0.018 0.000 1.055 271 I HN 0.166 nan 8.210 nan 0.000 0.418 272 I N -0.475 120.122 120.570 0.045 0.000 2.731 272 I HA -0.075 4.093 4.170 -0.002 0.000 0.260 272 I C 2.422 178.552 176.117 0.021 0.000 1.138 272 I CA 0.713 62.129 61.300 0.194 0.000 1.461 272 I CB -1.922 36.223 38.000 0.241 0.000 1.128 272 I HN 0.114 nan 8.210 nan 0.000 0.438 273 T N 2.064 116.518 114.554 -0.166 0.000 2.649 273 T HA -0.236 4.113 4.350 -0.002 0.000 0.268 273 T C 1.545 176.192 174.700 -0.089 0.000 1.036 273 T CA 1.824 63.810 62.100 -0.190 0.000 1.157 273 T CB -0.304 68.388 68.868 -0.293 0.000 0.861 273 T HN 0.320 nan 8.240 nan 0.000 0.445 274 K N -0.467 119.843 120.400 -0.150 0.000 2.469 274 K HA 0.238 4.557 4.320 -0.002 0.000 0.201 274 K C 0.481 177.013 176.600 -0.114 0.000 1.028 274 K CA -0.018 56.181 56.287 -0.146 0.000 1.170 274 K CB 0.247 32.626 32.500 -0.202 0.000 0.874 274 K HN 0.236 nan 8.250 nan 0.000 0.507 275 F N -0.708 119.262 119.950 0.033 0.000 2.549 275 F HA 0.120 4.645 4.527 -0.002 0.000 0.275 275 F C 1.421 177.246 175.800 0.041 0.000 0.990 275 F CA -0.411 57.612 58.000 0.039 0.000 1.274 275 F CB -0.280 38.754 39.000 0.056 0.000 1.064 275 F HN -0.090 nan 8.300 nan 0.000 0.715 276 L N -0.099 121.271 121.223 0.245 0.000 2.465 276 L HA 0.044 4.383 4.340 -0.002 0.000 0.224 276 L C 1.815 178.744 176.870 0.098 0.000 1.145 276 L CA 1.580 56.511 54.840 0.152 0.000 0.834 276 L CB -0.578 41.557 42.059 0.127 0.000 0.944 276 L HN 0.113 nan 8.230 nan 0.000 0.451 277 E N 0.758 121.006 120.200 0.081 0.000 2.014 277 E HA -0.052 4.297 4.350 -0.002 0.000 0.190 277 E C 0.778 177.414 176.600 0.060 0.000 0.980 277 E CA 0.862 57.295 56.400 0.054 0.000 0.807 277 E CB -0.103 29.615 29.700 0.030 0.000 0.770 277 E HN 0.724 nan 8.360 nan 0.000 0.451 278 N N 0.090 118.833 118.700 0.072 0.000 2.229 278 N HA 0.006 4.745 4.740 -0.002 0.000 0.242 278 N C -0.236 175.314 175.510 0.067 0.000 1.327 278 N CA 0.459 53.550 53.050 0.069 0.000 0.896 278 N CB 0.233 38.769 38.487 0.081 0.000 1.129 278 N HN 0.107 nan 8.380 nan 0.000 0.490 279 E N -0.104 120.131 120.200 0.059 0.000 3.364 279 E HA 0.081 4.429 4.350 -0.002 0.000 0.305 279 E C -1.709 174.916 176.600 0.042 0.000 1.141 279 E CA -0.146 56.285 56.400 0.052 0.000 1.079 279 E CB -0.042 29.685 29.700 0.045 0.000 1.343 279 E HN 0.487 nan 8.360 nan 0.000 0.391 280 D N -0.191 120.237 120.400 0.045 0.000 2.530 280 D HA 0.453 5.091 4.640 -0.002 0.000 0.282 280 D C 0.431 176.743 176.300 0.019 0.000 1.204 280 D CA -0.582 53.438 54.000 0.034 0.000 1.093 280 D CB 0.792 41.618 40.800 0.042 0.000 1.154 280 D HN 0.009 nan 8.370 nan 0.000 0.593 281 R N -0.711 119.794 120.500 0.008 0.000 3.084 281 R HA 0.846 5.185 4.340 -0.002 0.000 0.234 281 R C -0.247 176.041 176.300 -0.019 0.000 1.433 281 R CA -0.626 55.462 56.100 -0.020 0.000 1.053 281 R CB 1.146 31.425 30.300 -0.035 0.000 1.449 281 R HN 0.525 nan 8.270 nan 0.000 0.505 282 R N -1.042 119.422 120.500 -0.059 0.000 3.698 282 R HA 0.117 4.455 4.340 -0.002 0.000 0.262 282 R C -1.854 174.368 176.300 -0.130 0.000 0.894 282 R CA 0.442 56.506 56.100 -0.060 0.000 0.755 282 R CB -0.361 29.921 30.300 -0.029 0.000 1.752 282 R HN 0.803 nan 8.270 nan 0.000 0.437 283 S N -0.826 114.786 115.700 -0.147 0.000 3.108 283 S HA 0.590 5.059 4.470 -0.002 0.000 0.130 283 S C -1.172 173.333 174.600 -0.159 0.000 0.834 283 S CA -0.313 57.764 58.200 -0.204 0.000 0.840 283 S CB -0.513 62.591 63.200 -0.160 0.000 1.527 283 S HN 1.104 nan 8.310 nan 0.000 0.610 284 A N 0.886 123.609 122.820 -0.160 0.000 2.384 284 A HA 0.908 5.226 4.320 -0.002 0.000 0.312 284 A C 0.191 177.690 177.584 -0.142 0.000 1.113 284 A CA -0.750 51.215 52.037 -0.121 0.000 0.779 284 A CB 1.714 20.661 19.000 -0.088 0.000 1.307 284 A HN 0.831 nan 8.150 nan 0.000 0.436 285 S N 1.446 117.062 115.700 -0.140 0.000 2.429 285 S HA 0.220 4.689 4.470 -0.002 0.000 0.292 285 S C 0.079 174.534 174.600 -0.242 0.000 1.183 285 S CA -0.300 57.793 58.200 -0.178 0.000 1.088 285 S CB -0.575 62.519 63.200 -0.176 0.000 1.018 285 S HN 0.603 nan 8.310 nan 0.000 0.511 286 L N 6.769 127.862 121.223 -0.216 0.000 2.361 286 L HA 0.381 4.720 4.340 -0.002 0.000 0.278 286 L C -0.471 176.175 176.870 -0.374 0.000 1.113 286 L CA 0.389 55.031 54.840 -0.330 0.000 0.849 286 L CB -0.194 41.752 42.059 -0.190 0.000 1.155 286 L HN 0.682 nan 8.230 nan 0.000 0.452 287 H N 4.567 123.402 119.070 -0.392 0.000 2.569 287 H HA 0.728 5.282 4.556 -0.002 0.000 0.357 287 H C -1.033 174.118 175.328 -0.297 0.000 1.153 287 H CA -0.649 55.256 56.048 -0.238 0.000 1.193 287 H CB 2.168 31.832 29.762 -0.163 0.000 1.602 287 H HN 0.580 nan 8.280 nan 0.000 0.523 288 L N 4.751 125.978 121.223 0.007 0.000 2.737 288 L HA 0.377 4.715 4.340 -0.002 0.000 0.261 288 L C -3.034 173.777 176.870 -0.099 0.000 0.949 288 L CA -1.512 53.286 54.840 -0.071 0.000 0.952 288 L CB 1.699 43.605 42.059 -0.254 0.000 1.337 288 L HN 0.419 nan 8.230 nan 0.000 0.430 289 P HA 0.212 nan 4.420 nan 0.000 0.274 289 P C -0.979 176.235 177.300 -0.144 0.000 1.237 289 P CA -0.337 62.675 63.100 -0.146 0.000 0.793 289 P CB 0.532 32.057 31.700 -0.292 0.000 0.977 290 K N 1.664 122.009 120.400 -0.091 0.000 2.382 290 K HA 0.199 4.517 4.320 -0.002 0.000 0.275 290 K C -0.416 176.109 176.600 -0.125 0.000 1.009 290 K CA -0.054 56.175 56.287 -0.096 0.000 0.970 290 K CB 0.007 32.472 32.500 -0.059 0.000 0.934 290 K HN 0.288 nan 8.250 nan 0.000 0.479 291 L N 1.686 122.829 121.223 -0.134 0.000 2.295 291 L HA 0.277 4.615 4.340 -0.002 0.000 0.285 291 L C 0.766 177.528 176.870 -0.181 0.000 1.035 291 L CA 0.194 54.921 54.840 -0.190 0.000 0.806 291 L CB 1.399 43.354 42.059 -0.172 0.000 1.214 291 L HN 0.808 nan 8.230 nan 0.000 0.426 292 S N 0.544 116.098 115.700 -0.244 0.000 4.028 292 S HA 0.070 4.539 4.470 -0.002 0.000 0.098 292 S C -0.072 174.379 174.600 -0.248 0.000 0.840 292 S CA -0.575 57.496 58.200 -0.215 0.000 1.167 292 S CB -1.543 61.581 63.200 -0.126 0.000 0.849 292 S HN 0.488 nan 8.310 nan 0.000 0.732 293 I N 2.951 123.312 120.570 -0.348 0.000 2.576 293 I HA 0.472 4.641 4.170 -0.002 0.000 0.288 293 I C 0.704 176.624 176.117 -0.328 0.000 1.126 293 I CA 0.122 61.245 61.300 -0.295 0.000 1.362 293 I CB -0.196 37.636 38.000 -0.281 0.000 1.419 293 I HN 0.322 nan 8.210 nan 0.000 0.533 294 T N 2.574 117.055 114.554 -0.122 0.000 2.810 294 T HA 0.784 5.133 4.350 -0.002 0.000 0.277 294 T C 0.292 175.037 174.700 0.075 0.000 0.973 294 T CA -0.296 61.807 62.100 0.006 0.000 0.949 294 T CB 1.655 70.527 68.868 0.006 0.000 1.075 294 T HN 1.048 nan 8.240 nan 0.000 0.537 295 G N 0.845 109.699 108.800 0.091 0.000 2.020 295 G HA2 0.464 4.423 3.960 -0.002 0.000 0.304 295 G HA3 0.464 4.423 3.960 -0.002 0.000 0.304 295 G C -0.756 173.988 174.900 -0.259 0.000 1.500 295 G CA -0.836 44.228 45.100 -0.060 0.000 1.120 295 G HN 0.837 nan 8.290 nan 0.000 0.555 296 T N 1.848 116.181 114.554 -0.369 0.000 2.806 296 T HA 0.611 4.959 4.350 -0.002 0.000 0.290 296 T C -1.007 173.396 174.700 -0.496 0.000 0.966 296 T CA -0.020 61.916 62.100 -0.274 0.000 1.060 296 T CB 1.046 69.853 68.868 -0.103 0.000 0.927 296 T HN 0.352 nan 8.240 nan 0.000 0.485 297 Y N 1.003 121.450 120.300 0.246 0.000 2.421 297 Y HA 0.425 4.974 4.550 -0.002 0.000 0.339 297 Y C -0.221 175.815 175.900 0.226 0.000 0.996 297 Y CA -1.649 56.609 58.100 0.263 0.000 1.046 297 Y CB 1.739 40.423 38.460 0.374 0.000 1.226 297 Y HN 0.600 nan 8.280 nan 0.000 0.445 298 D N 1.779 122.337 120.400 0.262 0.000 2.177 298 D HA 0.331 4.969 4.640 -0.002 0.000 0.247 298 D C 0.228 176.567 176.300 0.066 0.000 1.063 298 D CA -0.272 53.808 54.000 0.134 0.000 0.867 298 D CB 1.431 42.275 40.800 0.074 0.000 1.168 298 D HN 0.340 nan 8.370 nan 0.000 0.445 299 L N 3.362 124.608 121.223 0.039 0.000 2.240 299 L HA 0.062 4.401 4.340 -0.002 0.000 0.211 299 L C 2.210 178.958 176.870 -0.203 0.000 1.106 299 L CA 0.895 55.718 54.840 -0.029 0.000 0.793 299 L CB -0.742 41.378 42.059 0.102 0.000 0.927 299 L HN 0.478 nan 8.230 nan 0.000 0.446 300 K N -0.070 120.150 120.400 -0.300 0.000 2.097 300 K HA -0.055 4.263 4.320 -0.002 0.000 0.206 300 K C 2.054 178.374 176.600 -0.468 0.000 1.049 300 K CA 1.216 57.065 56.287 -0.731 0.000 0.933 300 K CB -0.002 32.178 32.500 -0.535 0.000 0.717 300 K HN 0.276 nan 8.250 nan 0.000 0.442 301 S N 0.336 115.893 115.700 -0.237 0.000 2.399 301 S HA -0.110 4.359 4.470 -0.002 0.000 0.231 301 S C 1.774 176.294 174.600 -0.134 0.000 1.022 301 S CA 1.435 59.546 58.200 -0.148 0.000 0.983 301 S CB 0.007 63.168 63.200 -0.065 0.000 0.803 301 S HN 0.351 nan 8.310 nan 0.000 0.480 302 V N -2.203 117.625 119.914 -0.144 0.000 3.562 302 V HA 0.371 4.490 4.120 -0.002 0.000 0.270 302 V C 1.260 177.281 176.094 -0.123 0.000 1.418 302 V CA 0.127 62.351 62.300 -0.126 0.000 1.033 302 V CB -0.605 31.135 31.823 -0.139 0.000 0.820 302 V HN 0.323 nan 8.190 nan 0.000 0.441 303 L N 1.447 122.582 121.223 -0.148 0.000 2.610 303 L HA 0.242 4.580 4.340 -0.002 0.000 0.232 303 L C 2.342 179.202 176.870 -0.016 0.000 1.149 303 L CA 1.173 55.960 54.840 -0.088 0.000 0.872 303 L CB -0.604 41.395 42.059 -0.100 0.000 0.992 303 L HN 0.519 nan 8.230 nan 0.000 0.447 304 G N -1.042 107.721 108.800 -0.062 0.000 2.471 304 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.211 304 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.211 304 G C 1.378 176.272 174.900 -0.010 0.000 1.194 304 G CA -0.055 45.038 45.100 -0.013 0.000 0.816 304 G HN 0.178 nan 8.290 nan 0.000 0.545 305 Q N -0.066 119.715 119.800 -0.032 0.000 2.226 305 Q HA -0.022 4.316 4.340 -0.002 0.000 0.204 305 Q C 2.398 178.388 176.000 -0.017 0.000 0.975 305 Q CA 0.593 56.383 55.803 -0.022 0.000 0.866 305 Q CB -0.174 28.548 28.738 -0.027 0.000 0.915 305 Q HN 0.333 nan 8.270 nan 0.000 0.440 306 L N -1.462 119.746 121.223 -0.025 0.000 1.982 306 L HA -0.064 4.274 4.340 -0.002 0.000 0.206 306 L C 1.783 178.659 176.870 0.009 0.000 1.078 306 L CA 2.307 57.138 54.840 -0.016 0.000 0.749 306 L CB -0.752 41.295 42.059 -0.021 0.000 0.894 306 L HN 0.503 nan 8.230 nan 0.000 0.436 307 G N -2.078 106.734 108.800 0.020 0.000 4.226 307 G HA2 -0.040 3.919 3.960 -0.002 0.000 0.220 307 G HA3 -0.040 3.919 3.960 -0.002 0.000 0.220 307 G C 0.507 175.432 174.900 0.041 0.000 0.817 307 G CA -0.439 44.678 45.100 0.030 0.000 0.879 307 G HN 0.188 nan 8.290 nan 0.000 0.669 308 I N 3.603 124.205 120.570 0.053 0.000 3.525 308 I HA 0.105 4.274 4.170 -0.002 0.000 0.311 308 I C 1.921 178.135 176.117 0.161 0.000 1.329 308 I CA 0.066 61.392 61.300 0.043 0.000 1.382 308 I CB -0.647 37.301 38.000 -0.087 0.000 1.328 308 I HN 0.013 nan 8.210 nan 0.000 0.493 309 T N 1.537 116.171 114.554 0.132 0.000 2.275 309 T HA -0.259 4.090 4.350 -0.002 0.000 0.215 309 T C 1.555 176.364 174.700 0.182 0.000 1.557 309 T CA 1.351 63.543 62.100 0.153 0.000 1.287 309 T CB -0.205 68.708 68.868 0.075 0.000 0.868 309 T HN 0.294 nan 8.240 nan 0.000 0.385 310 K N 1.174 121.626 120.400 0.087 0.000 2.675 310 K HA 0.051 4.370 4.320 -0.002 0.000 0.194 310 K C 1.667 178.276 176.600 0.015 0.000 1.029 310 K CA 0.033 56.355 56.287 0.058 0.000 0.980 310 K CB -0.687 31.824 32.500 0.019 0.000 0.803 310 K HN 0.185 nan 8.250 nan 0.000 0.493 311 V N -0.243 119.642 119.914 -0.048 0.000 2.591 311 V HA -0.128 3.991 4.120 -0.002 0.000 0.249 311 V C 0.877 176.833 176.094 -0.230 0.000 1.053 311 V CA 1.365 63.525 62.300 -0.233 0.000 1.068 311 V CB -0.303 31.273 31.823 -0.412 0.000 0.689 311 V HN 0.268 nan 8.190 nan 0.000 0.462 312 F N -0.968 119.040 119.950 0.096 0.000 2.661 312 F HA 0.434 4.959 4.527 -0.003 0.000 0.306 312 F C 1.265 177.092 175.800 0.045 0.000 1.094 312 F CA -0.518 57.537 58.000 0.093 0.000 1.254 312 F CB -0.742 38.318 39.000 0.100 0.000 1.040 312 F HN -0.084 nan 8.300 nan 0.000 0.562 313 S N 0.955 116.788 115.700 0.221 0.000 2.580 313 S HA -0.020 4.448 4.470 -0.002 0.000 0.261 313 S C 1.651 176.299 174.600 0.080 0.000 1.366 313 S CA -0.328 57.948 58.200 0.127 0.000 0.996 313 S CB 0.367 63.615 63.200 0.080 0.000 0.902 313 S HN 0.307 nan 8.310 nan 0.000 0.566 314 N N 0.938 119.670 118.700 0.053 0.000 2.334 314 N HA -0.012 4.726 4.740 -0.002 0.000 0.187 314 N C 0.668 176.189 175.510 0.018 0.000 1.016 314 N CA 1.230 54.300 53.050 0.033 0.000 0.879 314 N CB -0.410 38.091 38.487 0.023 0.000 0.965 314 N HN 0.688 nan 8.380 nan 0.000 0.438 315 G N -1.851 106.956 108.800 0.010 0.000 2.473 315 G HA2 0.604 4.563 3.960 -0.002 0.000 0.298 315 G HA3 0.604 4.563 3.960 -0.002 0.000 0.298 315 G C -1.297 173.589 174.900 -0.023 0.000 1.575 315 G CA 0.057 45.151 45.100 -0.010 0.000 0.846 315 G HN 0.368 nan 8.290 nan 0.000 0.585 316 A N 0.426 123.218 122.820 -0.046 0.000 4.999 316 A HA 0.693 5.012 4.320 -0.002 0.000 0.234 316 A C -1.320 176.208 177.584 -0.093 0.000 0.948 316 A CA 0.110 52.109 52.037 -0.063 0.000 0.605 316 A CB 0.173 19.134 19.000 -0.064 0.000 1.908 316 A HN 0.740 nan 8.150 nan 0.000 0.935 317 D N 0.963 121.292 120.400 -0.117 0.000 3.168 317 D HA 0.285 4.924 4.640 -0.002 0.000 0.255 317 D C 0.441 176.616 176.300 -0.208 0.000 1.314 317 D CA -0.070 53.841 54.000 -0.149 0.000 0.900 317 D CB 0.212 40.925 40.800 -0.145 0.000 1.072 317 D HN 0.285 nan 8.370 nan 0.000 0.487 318 L N 0.024 121.114 121.223 -0.222 0.000 2.592 318 L HA 0.195 4.534 4.340 -0.002 0.000 0.227 318 L C 1.123 177.780 176.870 -0.354 0.000 1.127 318 L CA 0.550 55.189 54.840 -0.335 0.000 0.884 318 L CB -0.186 41.690 42.059 -0.305 0.000 1.065 318 L HN -0.008 nan 8.230 nan 0.000 0.457 319 S N -0.432 115.125 115.700 -0.239 0.000 2.602 319 S HA 0.289 4.758 4.470 -0.002 0.000 0.246 319 S C 1.202 175.689 174.600 -0.189 0.000 1.009 319 S CA 0.055 58.135 58.200 -0.199 0.000 1.052 319 S CB -0.117 63.007 63.200 -0.127 0.000 0.778 319 S HN 0.497 nan 8.310 nan 0.000 0.455 320 G N -0.215 108.439 108.800 -0.243 0.000 4.044 320 G HA2 0.411 4.370 3.960 -0.002 0.000 0.297 320 G HA3 0.411 4.370 3.960 -0.002 0.000 0.297 320 G C 0.146 174.873 174.900 -0.289 0.000 1.101 320 G CA -0.059 44.914 45.100 -0.210 0.000 0.884 320 G HN 0.395 nan 8.290 nan 0.000 0.538 321 V N -1.063 118.626 119.914 -0.375 0.000 3.869 321 V HA 0.325 4.443 4.120 -0.002 0.000 0.310 321 V C 0.735 176.607 176.094 -0.369 0.000 1.641 321 V CA 1.228 63.163 62.300 -0.608 0.000 1.269 321 V CB 0.936 32.135 31.823 -1.040 0.000 0.997 321 V HN 0.340 nan 8.190 nan 0.000 0.435 322 T N -1.391 113.036 114.554 -0.212 0.000 3.870 322 T HA 0.126 4.475 4.350 -0.002 0.000 0.278 322 T C 0.894 175.551 174.700 -0.072 0.000 0.880 322 T CA 1.879 63.915 62.100 -0.106 0.000 1.182 322 T CB 0.021 68.831 68.868 -0.098 0.000 1.010 322 T HN 0.449 nan 8.240 nan 0.000 0.424 323 E N 0.188 120.335 120.200 -0.088 0.000 4.062 323 E HA -0.155 4.193 4.350 -0.002 0.000 0.145 323 E C -0.650 175.921 176.600 -0.048 0.000 0.843 323 E CA 1.453 57.814 56.400 -0.064 0.000 2.798 323 E CB -1.673 28.000 29.700 -0.045 0.000 1.449 323 E HN 0.697 nan 8.360 nan 0.000 0.669 324 E N 1.027 121.207 120.200 -0.034 0.000 2.349 324 E HA 0.646 4.995 4.350 -0.002 0.000 0.262 324 E C 0.149 176.737 176.600 -0.021 0.000 1.088 324 E CA 0.015 56.402 56.400 -0.020 0.000 0.899 324 E CB 0.942 30.639 29.700 -0.005 0.000 1.044 324 E HN 0.891 nan 8.360 nan 0.000 0.420 325 A N 2.430 125.242 122.820 -0.012 0.000 2.203 325 A HA -0.106 4.212 4.320 -0.002 0.000 0.279 325 A C -1.554 176.017 177.584 -0.022 0.000 1.396 325 A CA 0.131 52.163 52.037 -0.008 0.000 0.747 325 A CB -1.857 17.147 19.000 0.007 0.000 1.151 325 A HN 0.660 nan 8.150 nan 0.000 0.345 326 P HA -0.115 nan 4.420 nan 0.000 0.071 326 P C 0.485 177.754 177.300 -0.052 0.000 0.576 326 P CA 0.771 63.844 63.100 -0.046 0.000 1.101 326 P CB -0.321 31.359 31.700 -0.034 0.000 1.695 327 L N 1.955 123.131 121.223 -0.078 0.000 2.536 327 L HA -0.053 4.286 4.340 -0.002 0.000 0.294 327 L C 1.458 178.280 176.870 -0.080 0.000 1.257 327 L CA 0.996 55.784 54.840 -0.086 0.000 0.850 327 L CB 0.163 42.121 42.059 -0.169 0.000 1.105 327 L HN 0.381 nan 8.230 nan 0.000 0.517 328 K N 2.414 122.796 120.400 -0.029 0.000 2.283 328 K HA 0.563 4.881 4.320 -0.002 0.000 0.257 328 K C -1.667 174.992 176.600 0.098 0.000 1.066 328 K CA -1.127 55.170 56.287 0.017 0.000 0.891 328 K CB 1.305 33.833 32.500 0.047 0.000 1.438 328 K HN 0.149 nan 8.250 nan 0.000 0.464 329 L N 1.845 123.173 121.223 0.175 0.000 2.287 329 L HA 0.300 4.638 4.340 -0.002 0.000 0.287 329 L C 0.659 177.710 176.870 0.301 0.000 1.022 329 L CA 0.189 55.207 54.840 0.298 0.000 0.814 329 L CB 1.199 43.437 42.059 0.297 0.000 1.217 329 L HN 0.859 nan 8.230 nan 0.000 0.420 330 S N 3.276 119.103 115.700 0.212 0.000 2.355 330 S HA 0.060 4.529 4.470 -0.002 0.000 0.222 330 S C 0.060 174.742 174.600 0.138 0.000 1.031 330 S CA 0.908 59.174 58.200 0.110 0.000 0.993 330 S CB 0.012 63.212 63.200 0.001 0.000 0.859 330 S HN 0.619 nan 8.310 nan 0.000 0.453 331 K N -1.918 118.604 120.400 0.203 0.000 3.468 331 K HA 0.375 4.694 4.320 -0.002 0.000 0.426 331 K C -2.093 174.633 176.600 0.211 0.000 1.188 331 K CA 0.230 56.648 56.287 0.219 0.000 0.959 331 K CB 0.399 32.962 32.500 0.105 0.000 1.283 331 K HN 0.194 nan 8.250 nan 0.000 0.450 332 A N 1.198 124.179 122.820 0.268 0.000 2.386 332 A HA 0.894 5.212 4.320 -0.002 0.000 0.311 332 A C -1.112 176.575 177.584 0.171 0.000 1.068 332 A CA -0.569 51.607 52.037 0.230 0.000 0.743 332 A CB 1.269 20.495 19.000 0.377 0.000 1.258 332 A HN 0.589 nan 8.150 nan 0.000 0.429 333 V N -0.212 119.791 119.914 0.147 0.000 3.114 333 V HA 0.811 4.929 4.120 -0.002 0.000 0.308 333 V C -0.735 175.505 176.094 0.243 0.000 1.168 333 V CA -0.652 61.751 62.300 0.171 0.000 1.015 333 V CB 1.583 33.499 31.823 0.154 0.000 1.050 333 V HN 1.315 nan 8.190 nan 0.000 0.433 334 H N -0.228 118.922 119.070 0.133 0.000 3.198 334 H HA 0.488 5.042 4.556 -0.003 0.000 0.317 334 H C -0.655 174.739 175.328 0.109 0.000 1.178 334 H CA -0.654 55.464 56.048 0.117 0.000 1.609 334 H CB 1.326 31.155 29.762 0.111 0.000 1.819 334 H HN 0.689 nan 8.280 nan 0.000 0.533 335 K N 3.745 124.215 120.400 0.116 0.000 3.192 335 K HA 0.312 4.630 4.320 -0.002 0.000 0.269 335 K C 0.195 176.835 176.600 0.067 0.000 1.270 335 K CA -0.116 56.197 56.287 0.044 0.000 1.249 335 K CB -0.346 32.191 32.500 0.062 0.000 1.528 335 K HN 0.725 nan 8.250 nan 0.000 0.360 336 A N 1.518 124.338 122.820 0.001 0.000 2.573 336 A HA -0.045 4.274 4.320 -0.002 0.000 0.266 336 A C 0.361 178.144 177.584 0.333 0.000 1.007 336 A CA 0.339 52.420 52.037 0.074 0.000 0.878 336 A CB -0.583 18.284 19.000 -0.222 0.000 0.886 336 A HN 0.429 nan 8.150 nan 0.000 0.507 337 V N 3.928 124.017 119.914 0.292 0.000 2.439 337 V HA 0.611 4.730 4.120 -0.002 0.000 0.282 337 V C 0.223 176.459 176.094 0.237 0.000 1.039 337 V CA -1.182 61.247 62.300 0.216 0.000 0.913 337 V CB 1.382 33.246 31.823 0.069 0.000 0.983 337 V HN 0.811 nan 8.190 nan 0.000 0.460 338 L N 5.397 126.593 121.223 -0.045 0.000 2.305 338 L HA 0.588 4.926 4.340 -0.002 0.000 0.281 338 L C 0.072 176.915 176.870 -0.045 0.000 1.085 338 L CA 0.587 55.265 54.840 -0.271 0.000 0.813 338 L CB 1.368 42.926 42.059 -0.835 0.000 1.157 338 L HN 1.018 nan 8.230 nan 0.000 0.436 339 T N 6.478 121.219 114.554 0.311 0.000 3.658 339 T HA 0.438 4.787 4.350 -0.002 0.000 0.245 339 T C -0.345 174.316 174.700 -0.065 0.000 1.292 339 T CA -0.236 61.873 62.100 0.015 0.000 1.598 339 T CB -0.073 68.618 68.868 -0.294 0.000 0.861 339 T HN 0.348 nan 8.240 nan 0.000 0.663 340 I N 2.422 123.016 120.570 0.041 0.000 2.908 340 I HA 0.423 4.592 4.170 -0.002 0.000 0.300 340 I C -1.080 175.067 176.117 0.050 0.000 1.385 340 I CA -0.640 60.672 61.300 0.020 0.000 1.004 340 I CB 2.736 40.857 38.000 0.203 0.000 1.309 340 I HN 0.416 nan 8.210 nan 0.000 0.449 341 D N 2.283 122.755 120.400 0.120 0.000 1.356 341 D HA -0.049 4.590 4.640 -0.002 0.000 0.782 341 D C 0.337 176.721 176.300 0.140 0.000 0.612 341 D CA 0.670 54.745 54.000 0.126 0.000 1.278 341 D CB 0.435 41.230 40.800 -0.009 0.000 1.260 341 D HN 0.667 nan 8.370 nan 0.000 0.451 342 E N -0.641 119.770 120.200 0.352 0.000 1.947 342 E HA 0.086 4.434 4.350 -0.002 0.000 0.185 342 E C -0.479 176.429 176.600 0.514 0.000 0.897 342 E CA -0.466 56.118 56.400 0.308 0.000 1.263 342 E CB -0.041 29.610 29.700 -0.083 0.000 3.058 342 E HN -0.064 nan 8.360 nan 0.000 0.782 343 K N 1.554 122.133 120.400 0.298 0.000 2.344 343 K HA 0.570 4.888 4.320 -0.002 0.000 0.260 343 K C 0.560 177.340 176.600 0.299 0.000 0.988 343 K CA 1.203 57.614 56.287 0.206 0.000 0.909 343 K CB 0.730 33.260 32.500 0.051 0.000 0.968 343 K HN 0.367 nan 8.250 nan 0.000 0.505 344 G N -1.633 107.291 108.800 0.208 0.000 2.392 344 G HA2 0.303 4.261 3.960 -0.002 0.000 0.260 344 G HA3 0.303 4.261 3.960 -0.002 0.000 0.260 344 G C -0.228 174.756 174.900 0.139 0.000 1.226 344 G CA 0.207 45.432 45.100 0.209 0.000 0.913 344 G HN 0.490 nan 8.290 nan 0.000 0.483 345 T N -1.704 112.930 114.554 0.132 0.000 3.689 345 T HA 0.141 4.489 4.350 -0.002 0.000 0.293 345 T C 1.234 175.987 174.700 0.089 0.000 0.955 345 T CA 1.102 63.260 62.100 0.096 0.000 1.130 345 T CB -0.377 68.536 68.868 0.076 0.000 1.138 345 T HN 0.380 nan 8.240 nan 0.000 0.477 346 E N 1.875 122.127 120.200 0.087 0.000 2.501 346 E HA 0.145 4.494 4.350 -0.002 0.000 0.203 346 E C 1.602 178.252 176.600 0.084 0.000 1.072 346 E CA 0.429 56.872 56.400 0.072 0.000 0.885 346 E CB -0.281 29.446 29.700 0.045 0.000 0.813 346 E HN 0.624 nan 8.360 nan 0.000 0.556 347 A N 0.768 123.644 122.820 0.093 0.000 5.264 347 A HA -0.351 3.968 4.320 -0.002 0.000 0.342 347 A C 1.583 179.242 177.584 0.125 0.000 1.706 347 A CA 2.804 54.903 52.037 0.104 0.000 0.706 347 A CB -1.597 17.466 19.000 0.104 0.000 1.455 347 A HN 0.673 nan 8.150 nan 0.000 0.402 348 A N -4.027 118.930 122.820 0.229 0.000 1.602 348 A HA 0.600 4.918 4.320 -0.002 0.000 0.198 348 A C 1.895 179.619 177.584 0.234 0.000 1.957 348 A CA 1.506 53.820 52.037 0.461 0.000 1.550 348 A CB -0.833 18.295 19.000 0.213 0.000 1.537 348 A HN 2.917 nan 8.150 nan 0.000 0.312 349 G N -0.127 108.732 108.800 0.098 0.000 4.825 349 G HA2 -0.045 3.913 3.960 -0.002 0.000 0.224 349 G HA3 -0.045 3.913 3.960 -0.002 0.000 0.224 349 G C 1.342 176.211 174.900 -0.052 0.000 1.356 349 G CA 2.767 47.874 45.100 0.011 0.000 0.966 349 G HN 2.205 nan 8.290 nan 0.000 0.690 350 A N -2.287 120.447 122.820 -0.143 0.000 1.485 350 A HA 0.594 4.913 4.320 -0.002 0.000 0.211 350 A C 1.802 179.217 177.584 -0.282 0.000 1.759 350 A CA 1.269 53.207 52.037 -0.166 0.000 1.385 350 A CB -0.782 18.134 19.000 -0.140 0.000 1.293 350 A HN 1.249 nan 8.150 nan 0.000 0.400 351 M N 0.004 119.303 119.600 -0.503 0.000 2.103 351 M HA -0.168 4.310 4.480 -0.002 0.000 0.255 351 M C 0.423 176.356 176.300 -0.611 0.000 1.074 351 M CA 2.349 57.235 55.300 -0.690 0.000 1.090 351 M CB -0.273 31.647 32.600 -1.133 0.000 1.325 351 M HN 0.410 nan 8.290 nan 0.000 0.403 352 F N -0.463 119.438 119.950 -0.082 0.000 2.916 352 F HA 0.295 4.820 4.527 -0.002 0.000 0.294 352 F C 0.701 176.431 175.800 -0.117 0.000 1.189 352 F CA -0.232 57.702 58.000 -0.111 0.000 1.369 352 F CB -0.683 38.240 39.000 -0.128 0.000 0.961 352 F HN 0.043 nan 8.300 nan 0.000 0.508 353 L N 0.792 121.993 121.223 -0.036 0.000 2.607 353 L HA 0.120 4.459 4.340 -0.002 0.000 0.228 353 L C 2.079 178.915 176.870 -0.057 0.000 1.123 353 L CA 0.360 55.175 54.840 -0.042 0.000 0.890 353 L CB 0.107 42.136 42.059 -0.050 0.000 1.103 353 L HN 0.318 nan 8.230 nan 0.000 0.468 354 E N -0.277 119.887 120.200 -0.061 0.000 2.441 354 E HA 0.061 4.410 4.350 -0.002 0.000 0.207 354 E C 1.494 178.056 176.600 -0.064 0.000 0.803 354 E CA 0.705 57.067 56.400 -0.064 0.000 1.240 354 E CB 0.033 29.695 29.700 -0.064 0.000 1.233 354 E HN 0.062 nan 8.360 nan 0.000 0.590 355 A N 2.352 125.144 122.820 -0.046 0.000 2.263 355 A HA 0.121 4.440 4.320 -0.002 0.000 0.205 355 A C 2.000 179.550 177.584 -0.058 0.000 1.226 355 A CA 0.832 52.852 52.037 -0.027 0.000 0.810 355 A CB -1.065 17.965 19.000 0.050 0.000 0.784 355 A HN 0.489 nan 8.150 nan 0.000 0.486 356 I N -4.028 116.489 120.570 -0.088 0.000 2.947 356 I HA 0.137 4.306 4.170 -0.002 0.000 0.263 356 I C -1.484 174.532 176.117 -0.169 0.000 1.130 356 I CA -0.097 61.108 61.300 -0.157 0.000 1.448 356 I CB -1.021 36.865 38.000 -0.190 0.000 1.222 356 I HN -0.067 nan 8.210 nan 0.000 0.453 357 P HA 0.159 nan 4.420 nan 0.000 0.244 357 P C 0.498 177.731 177.300 -0.112 0.000 1.632 357 P CA 0.365 63.383 63.100 -0.138 0.000 0.944 357 P CB -0.010 31.625 31.700 -0.109 0.000 1.569 358 M N 0.158 119.689 119.600 -0.115 0.000 3.742 358 M HA 0.143 4.621 4.480 -0.002 0.000 0.197 358 M C -0.450 175.790 176.300 -0.100 0.000 1.417 358 M CA 0.025 55.267 55.300 -0.097 0.000 1.653 358 M CB -0.630 31.914 32.600 -0.093 0.000 1.079 358 M HN -0.141 nan 8.290 nan 0.000 0.558 359 S N 1.238 116.884 115.700 -0.089 0.000 2.549 359 S HA 0.023 4.491 4.470 -0.002 0.000 0.278 359 S C 0.448 175.012 174.600 -0.059 0.000 1.344 359 S CA -0.136 58.019 58.200 -0.076 0.000 1.025 359 S CB 0.928 64.100 63.200 -0.047 0.000 0.851 359 S HN 0.712 nan 8.310 nan 0.000 0.530 360 I N 1.522 122.063 120.570 -0.048 0.000 4.088 360 I HA 0.243 4.411 4.170 -0.002 0.000 0.239 360 I C -1.560 174.552 176.117 -0.009 0.000 1.479 360 I CA -2.072 59.210 61.300 -0.030 0.000 0.897 360 I CB 0.528 38.516 38.000 -0.021 0.000 1.709 360 I HN 0.385 nan 8.210 nan 0.000 0.750 361 P HA -0.019 nan 4.420 nan 0.000 0.216 361 P C -2.185 175.133 177.300 0.030 0.000 1.153 361 P CA 1.067 64.174 63.100 0.013 0.000 0.848 361 P CB -1.029 30.679 31.700 0.013 0.000 0.787 362 P HA 0.157 nan 4.420 nan 0.000 0.307 362 P C -0.118 177.223 177.300 0.068 0.000 1.306 362 P CA 0.176 63.341 63.100 0.108 0.000 0.742 362 P CB 1.036 32.874 31.700 0.231 0.000 1.349 363 E N -2.019 118.243 120.200 0.105 0.000 2.446 363 E HA 0.437 4.786 4.350 -0.002 0.000 0.267 363 E C -0.917 175.581 176.600 -0.170 0.000 0.955 363 E CA -0.960 55.438 56.400 -0.004 0.000 0.842 363 E CB 1.617 31.364 29.700 0.077 0.000 1.504 363 E HN -0.025 nan 8.360 nan 0.000 0.438 364 V N 0.943 120.674 119.914 -0.305 0.000 2.841 364 V HA 0.138 4.256 4.120 -0.002 0.000 0.363 364 V C -0.083 175.774 176.094 -0.394 0.000 1.330 364 V CA -0.409 61.484 62.300 -0.679 0.000 1.207 364 V CB 0.132 31.428 31.823 -0.877 0.000 1.318 364 V HN 0.467 nan 8.190 nan 0.000 0.603 365 K N 1.668 122.054 120.400 -0.024 0.000 2.160 365 K HA 0.052 4.370 4.320 -0.002 0.000 0.263 365 K C -0.063 176.583 176.600 0.076 0.000 1.120 365 K CA -0.114 56.208 56.287 0.058 0.000 1.115 365 K CB -0.156 32.356 32.500 0.022 0.000 0.971 365 K HN 0.225 nan 8.250 nan 0.000 0.400 366 F N 4.083 123.932 119.950 -0.167 0.000 2.626 366 F HA 0.001 4.527 4.527 -0.002 0.000 0.374 366 F C 1.058 176.774 175.800 -0.140 0.000 1.184 366 F CA -0.330 57.472 58.000 -0.329 0.000 1.339 366 F CB -0.820 37.791 39.000 -0.649 0.000 1.730 366 F HN 0.521 nan 8.300 nan 0.000 0.650 367 N N 0.638 119.507 118.700 0.281 0.000 2.280 367 N HA -0.023 4.716 4.740 -0.002 0.000 0.192 367 N C -0.048 175.828 175.510 0.609 0.000 1.109 367 N CA -0.027 53.273 53.050 0.418 0.000 0.855 367 N CB 0.090 38.668 38.487 0.152 0.000 0.974 367 N HN 0.431 nan 8.380 nan 0.000 0.482 368 K N -0.404 120.370 120.400 0.622 0.000 2.422 368 K HA 0.551 4.870 4.320 -0.002 0.000 0.251 368 K C -3.258 173.833 176.600 0.819 0.000 0.933 368 K CA -2.081 54.534 56.287 0.547 0.000 0.798 368 K CB 2.308 35.012 32.500 0.339 0.000 1.238 368 K HN -0.287 nan 8.250 nan 0.000 0.428 369 P HA -0.046 nan 4.420 nan 0.000 0.259 369 P C -1.062 176.526 177.300 0.480 0.000 1.211 369 P CA 0.103 63.569 63.100 0.610 0.000 0.810 369 P CB -0.150 31.723 31.700 0.289 0.000 0.815 370 F N 3.879 123.927 119.950 0.163 0.000 2.695 370 F HA 0.747 5.273 4.527 -0.002 0.000 0.392 370 F C 0.504 176.429 175.800 0.209 0.000 1.209 370 F CA -1.109 56.979 58.000 0.147 0.000 1.138 370 F CB -0.601 38.376 39.000 -0.039 0.000 1.557 370 F HN 0.172 nan 8.300 nan 0.000 0.496 371 V N -2.156 117.912 119.914 0.257 0.000 6.094 371 V HA 0.910 5.028 4.120 -0.002 0.000 0.284 371 V C -0.693 175.756 176.094 0.593 0.000 1.600 371 V CA -0.459 61.953 62.300 0.186 0.000 0.675 371 V CB 0.972 32.837 31.823 0.070 0.000 1.453 371 V HN 1.695 nan 8.190 nan 0.000 0.402 372 F N -2.314 117.694 119.950 0.097 0.000 2.891 372 F HA 0.693 5.218 4.527 -0.003 0.000 0.311 372 F C -1.729 174.087 175.800 0.025 0.000 0.867 372 F CA -0.696 57.429 58.000 0.208 0.000 0.858 372 F CB 0.086 39.281 39.000 0.325 0.000 3.438 372 F HN 0.977 nan 8.300 nan 0.000 0.269 373 L N 0.453 121.655 121.223 -0.035 0.000 3.153 373 L HA 0.565 4.904 4.340 -0.002 0.000 0.265 373 L C -2.164 174.763 176.870 0.094 0.000 0.964 373 L CA -0.401 54.332 54.840 -0.178 0.000 1.048 373 L CB 1.903 43.862 42.059 -0.166 0.000 1.543 373 L HN 0.962 nan 8.230 nan 0.000 0.395 374 M N 2.168 121.817 119.600 0.081 0.000 2.165 374 M HA 0.545 5.024 4.480 -0.002 0.000 0.283 374 M C -0.565 175.783 176.300 0.081 0.000 0.978 374 M CA 0.118 55.536 55.300 0.197 0.000 0.948 374 M CB 1.477 34.288 32.600 0.351 0.000 1.599 374 M HN 0.356 nan 8.290 nan 0.000 0.450 375 I N 0.984 121.620 120.570 0.110 0.000 3.502 375 I HA 0.481 4.650 4.170 -0.002 0.000 0.302 375 I C 0.259 176.421 176.117 0.075 0.000 1.170 375 I CA -0.408 60.936 61.300 0.072 0.000 0.953 375 I CB 0.759 38.813 38.000 0.090 0.000 1.475 375 I HN 0.463 nan 8.210 nan 0.000 0.657 376 E N 1.280 121.508 120.200 0.046 0.000 2.244 376 E HA 0.207 4.555 4.350 -0.002 0.000 0.260 376 E C -0.376 176.234 176.600 0.017 0.000 0.884 376 E CA -0.306 56.113 56.400 0.031 0.000 0.777 376 E CB 1.705 31.403 29.700 -0.003 0.000 1.197 376 E HN 0.498 nan 8.360 nan 0.000 0.416 377 Q N 2.037 121.858 119.800 0.035 0.000 2.437 377 Q HA -0.077 4.262 4.340 -0.002 0.000 0.210 377 Q C 0.289 176.272 176.000 -0.027 0.000 0.972 377 Q CA 1.042 56.857 55.803 0.019 0.000 0.903 377 Q CB 0.150 28.917 28.738 0.048 0.000 0.967 377 Q HN 0.426 nan 8.270 nan 0.000 0.486 378 N N -1.200 117.472 118.700 -0.048 0.000 2.235 378 N HA 0.052 4.791 4.740 -0.002 0.000 0.209 378 N C -0.251 175.117 175.510 -0.236 0.000 1.122 378 N CA 0.120 53.112 53.050 -0.096 0.000 0.845 378 N CB 0.976 39.440 38.487 -0.038 0.000 1.004 378 N HN -0.032 nan 8.380 nan 0.000 0.499 379 T N -1.085 113.338 114.554 -0.218 0.000 2.583 379 T HA 0.257 4.606 4.350 -0.002 0.000 0.201 379 T C -0.696 173.930 174.700 -0.122 0.000 1.084 379 T CA -0.533 61.394 62.100 -0.290 0.000 1.217 379 T CB 1.156 69.935 68.868 -0.148 0.000 2.084 379 T HN -0.197 nan 8.240 nan 0.000 0.418 380 K N 0.752 121.131 120.400 -0.035 0.000 3.223 380 K HA 0.189 4.508 4.320 -0.002 0.000 0.136 380 K C -0.622 176.004 176.600 0.044 0.000 0.971 380 K CA 0.023 56.328 56.287 0.030 0.000 1.041 380 K CB 0.978 33.526 32.500 0.079 0.000 0.652 380 K HN 0.381 nan 8.250 nan 0.000 0.370 381 S N 2.278 117.987 115.700 0.015 0.000 2.510 381 S HA 0.245 4.714 4.470 -0.002 0.000 0.279 381 S C -2.561 172.007 174.600 -0.053 0.000 1.284 381 S CA -0.827 57.369 58.200 -0.006 0.000 1.059 381 S CB 0.405 63.595 63.200 -0.017 0.000 0.901 381 S HN -0.039 nan 8.310 nan 0.000 0.491 382 P HA 0.197 nan 4.420 nan 0.000 0.262 382 P C 0.574 177.680 177.300 -0.323 0.000 1.620 382 P CA -0.547 62.440 63.100 -0.188 0.000 1.089 382 P CB 0.626 32.188 31.700 -0.230 0.000 1.601 383 L N 1.819 122.820 121.223 -0.370 0.000 2.093 383 L HA 0.040 4.378 4.340 -0.002 0.000 0.208 383 L C 0.500 176.649 176.870 -1.202 0.000 1.085 383 L CA 1.782 56.148 54.840 -0.790 0.000 0.755 383 L CB -1.024 40.489 42.059 -0.908 0.000 0.904 383 L HN 0.234 nan 8.230 nan 0.000 0.435 384 F N -1.498 118.111 119.950 -0.568 0.000 2.689 384 F HA 0.424 4.949 4.527 -0.003 0.000 0.332 384 F C 0.086 175.315 175.800 -0.953 0.000 1.209 384 F CA -1.010 56.459 58.000 -0.884 0.000 1.028 384 F CB 0.745 39.134 39.000 -1.018 0.000 1.291 384 F HN -0.214 nan 8.300 nan 0.000 0.500 385 M N 2.569 121.534 119.600 -1.058 0.000 2.444 385 M HA 0.915 5.394 4.480 -0.002 0.000 0.319 385 M C -0.045 175.675 176.300 -0.966 0.000 1.183 385 M CA 0.242 54.923 55.300 -1.031 0.000 1.032 385 M CB 1.877 33.913 32.600 -0.940 0.000 1.569 385 M HN 0.863 nan 8.290 nan 0.000 0.468 386 G N 1.595 109.837 108.800 -0.929 0.000 2.578 386 G HA2 0.452 4.411 3.960 -0.002 0.000 0.302 386 G HA3 0.452 4.411 3.960 -0.002 0.000 0.302 386 G C -1.874 172.908 174.900 -0.197 0.000 1.243 386 G CA -0.665 44.181 45.100 -0.422 0.000 0.843 386 G HN 0.763 nan 8.290 nan 0.000 0.486 387 K N 0.383 120.870 120.400 0.145 0.000 2.335 387 K HA 0.185 4.503 4.320 -0.002 0.000 0.341 387 K C -0.936 175.688 176.600 0.040 0.000 1.578 387 K CA -0.477 55.867 56.287 0.094 0.000 1.032 387 K CB 0.756 33.401 32.500 0.241 0.000 1.422 387 K HN 0.449 nan 8.250 nan 0.000 0.478 388 V N 4.304 124.091 119.914 -0.212 0.000 2.486 388 V HA -0.082 4.037 4.120 -0.002 0.000 0.290 388 V C 1.515 177.618 176.094 0.014 0.000 0.991 388 V CA 0.445 62.630 62.300 -0.190 0.000 1.142 388 V CB 0.786 32.302 31.823 -0.511 0.000 0.926 388 V HN 0.521 nan 8.190 nan 0.000 0.472 389 V N 4.174 124.139 119.914 0.085 0.000 2.374 389 V HA 0.090 4.209 4.120 -0.002 0.000 0.241 389 V C 0.812 176.961 176.094 0.092 0.000 1.034 389 V CA 1.494 63.853 62.300 0.098 0.000 1.037 389 V CB -0.338 31.536 31.823 0.085 0.000 0.682 389 V HN 1.057 nan 8.190 nan 0.000 0.463 390 N N -1.450 117.310 118.700 0.100 0.000 4.389 390 N HA 0.168 4.906 4.740 -0.002 0.000 0.182 390 N C -2.863 172.690 175.510 0.072 0.000 1.101 390 N CA -0.637 52.459 53.050 0.077 0.000 1.036 390 N CB 1.643 40.119 38.487 -0.017 0.000 1.596 390 N HN -0.168 nan 8.380 nan 0.000 0.880 391 P HA -0.108 nan 4.420 nan 0.000 0.229 391 P C 0.415 177.728 177.300 0.022 0.000 1.147 391 P CA 1.116 64.250 63.100 0.057 0.000 0.766 391 P CB 0.143 31.892 31.700 0.082 0.000 0.775 392 T N -1.372 113.190 114.554 0.013 0.000 3.023 392 T HA -0.094 4.254 4.350 -0.002 0.000 0.266 392 T C 0.807 175.508 174.700 0.002 0.000 1.093 392 T CA 0.768 62.869 62.100 0.001 0.000 1.129 392 T CB -0.305 68.558 68.868 -0.008 0.000 0.899 392 T HN 0.433 nan 8.240 nan 0.000 0.491 393 Q N 0.892 120.697 119.800 0.008 0.000 2.462 393 Q HA 0.715 5.054 4.340 -0.002 0.000 0.247 393 Q C -0.517 175.482 176.000 -0.001 0.000 1.044 393 Q CA -0.774 55.033 55.803 0.007 0.000 0.803 393 Q CB 0.819 29.569 28.738 0.020 0.000 1.190 393 Q HN 0.219 nan 8.270 nan 0.000 0.507 394 K N 0.000 120.388 120.400 -0.019 0.000 2.780 394 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 394 K CA 0.000 56.257 56.287 -0.050 0.000 0.838 394 K CB 0.000 32.466 32.500 -0.057 0.000 1.064 394 K HN 0.000 nan 8.250 nan 0.000 0.543