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 3fru_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEPRLPLMYH LAAVSDLSTG LPSFWATGWL GAQQYLTYNN LRQEADPCGA DATA SEQUENCE WIWENQVSWY WEKETTDLKS KEQLFLEAIR TLENQINGTF TLQGLLGCEL DATA SEQUENCE APDNSSLPTA VFALNGEEFM RFNPRTGNWS GEWPETDIVG NLWMKQPEAA DATA SEQUENCE RKESEFLLTS CPERLLGHLE RGRQNLEWKE PPSMRLKARP GNSGSSVLTc DATA SEQUENCE AAFSFYPPEL KFRFLRNGLA SGSGNCSTGP NGDGSFHAWS LLEVKRGDEH DATA SEQUENCE HYQcQVEHEG LAQPLTVDL 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 0.000 0.000 1.274 1 A CA 0.000 52.038 52.037 0.001 0.000 0.836 1 A CB 0.000 19.001 19.000 0.001 0.000 0.831 2 E N 2.242 122.444 120.200 0.002 0.000 2.438 2 E HA 0.334 4.684 4.350 -0.000 0.000 0.261 2 E C -2.316 174.287 176.600 0.004 0.000 1.103 2 E CA -1.422 54.980 56.400 0.002 0.000 0.959 2 E CB -0.047 29.657 29.700 0.007 0.000 0.958 2 E HN 0.324 nan 8.360 nan 0.000 0.447 3 P HA -0.106 nan 4.420 nan 0.000 0.251 3 P C -0.934 176.376 177.300 0.017 0.000 1.154 3 P CA 0.637 63.740 63.100 0.005 0.000 0.805 3 P CB -0.283 31.420 31.700 0.004 0.000 0.759 4 R N 3.113 123.623 120.500 0.017 0.000 2.296 4 R HA 0.372 4.712 4.340 -0.000 0.000 0.327 4 R C 0.055 176.375 176.300 0.033 0.000 1.137 4 R CA -1.092 55.023 56.100 0.024 0.000 1.020 4 R CB -0.058 30.255 30.300 0.021 0.000 1.110 4 R HN 0.287 nan 8.270 nan 0.000 0.499 5 L N 5.789 127.037 121.223 0.042 0.000 2.597 5 L HA 0.147 4.487 4.340 -0.000 0.000 0.271 5 L C -2.117 174.782 176.870 0.049 0.000 1.157 5 L CA -1.258 53.614 54.840 0.053 0.000 0.928 5 L CB 0.183 42.280 42.059 0.063 0.000 1.216 5 L HN 0.508 nan 8.230 nan 0.000 0.481 6 P HA 0.316 nan 4.420 nan 0.000 0.290 6 P C -1.490 175.848 177.300 0.064 0.000 1.275 6 P CA -0.755 62.383 63.100 0.063 0.000 0.841 6 P CB 1.819 33.561 31.700 0.070 0.000 1.042 7 L N 3.631 124.895 121.223 0.069 0.000 2.325 7 L HA 0.602 4.942 4.340 -0.000 0.000 0.281 7 L C -1.026 175.926 176.870 0.137 0.000 1.004 7 L CA -0.213 54.659 54.840 0.053 0.000 0.823 7 L CB 0.918 42.989 42.059 0.020 0.000 1.236 7 L HN 0.231 nan 8.230 nan 0.000 0.415 8 M N 4.912 124.595 119.600 0.140 0.000 2.446 8 M HA 0.387 4.867 4.480 -0.000 0.000 0.294 8 M C -1.558 174.856 176.300 0.189 0.000 1.158 8 M CA -0.262 55.184 55.300 0.244 0.000 0.899 8 M CB 2.130 34.883 32.600 0.255 0.000 1.687 8 M HN 0.466 nan 8.290 nan 0.000 0.455 9 Y N 1.001 121.491 120.300 0.316 0.000 2.377 9 Y HA 0.415 4.965 4.550 -0.000 0.000 0.339 9 Y C 0.055 176.183 175.900 0.380 0.000 1.011 9 Y CA -0.291 57.988 58.100 0.298 0.000 1.093 9 Y CB 1.158 39.778 38.460 0.267 0.000 1.201 9 Y HN 0.522 nan 8.280 nan 0.000 0.455 10 H N 4.764 123.998 119.070 0.272 0.000 2.595 10 H HA 0.498 5.054 4.556 -0.000 0.000 0.313 10 H C -1.009 174.308 175.328 -0.018 0.000 1.023 10 H CA -0.739 55.390 56.048 0.135 0.000 1.218 10 H CB 0.959 30.828 29.762 0.179 0.000 1.403 10 H HN 0.449 nan 8.280 nan 0.000 0.477 11 L N 2.369 123.579 121.223 -0.023 0.000 2.334 11 L HA 0.857 5.197 4.340 -0.000 0.000 0.273 11 L C -0.116 176.512 176.870 -0.404 0.000 1.013 11 L CA -0.934 53.699 54.840 -0.344 0.000 0.816 11 L CB 1.834 43.646 42.059 -0.410 0.000 1.278 11 L HN 0.575 nan 8.230 nan 0.000 0.431 12 A N 1.703 124.047 122.820 -0.794 0.000 2.606 12 A HA 0.970 5.289 4.320 -0.000 0.000 0.293 12 A C -1.501 175.754 177.584 -0.548 0.000 1.082 12 A CA -0.228 51.428 52.037 -0.635 0.000 0.685 12 A CB 1.998 20.363 19.000 -1.059 0.000 1.284 12 A HN 0.943 nan 8.150 nan 0.000 0.408 13 A N -0.021 122.768 122.820 -0.052 0.000 2.574 13 A HA 0.861 5.181 4.320 -0.000 0.000 0.297 13 A C -0.704 177.003 177.584 0.205 0.000 1.062 13 A CA 0.024 52.181 52.037 0.199 0.000 0.686 13 A CB 1.162 20.466 19.000 0.506 0.000 1.285 13 A HN 2.386 nan 8.150 nan 0.000 0.403 14 V N -0.746 119.323 119.914 0.258 0.000 3.130 14 V HA 0.845 4.965 4.120 -0.000 0.000 0.310 14 V C 0.617 176.833 176.094 0.203 0.000 1.158 14 V CA 0.185 62.624 62.300 0.232 0.000 1.029 14 V CB 1.411 33.393 31.823 0.266 0.000 1.057 14 V HN 1.459 nan 8.190 nan 0.000 0.436 15 S N -0.513 115.294 115.700 0.177 0.000 2.468 15 S HA 0.101 4.571 4.470 -0.000 0.000 0.226 15 S C 0.638 175.305 174.600 0.113 0.000 1.051 15 S CA 0.811 59.101 58.200 0.150 0.000 0.943 15 S CB -0.195 63.108 63.200 0.173 0.000 0.810 15 S HN 0.918 nan 8.310 nan 0.000 0.509 16 D N 1.837 122.296 120.400 0.098 0.000 2.352 16 D HA 0.239 4.879 4.640 -0.000 0.000 0.245 16 D C 0.088 176.431 176.300 0.072 0.000 1.224 16 D CA -0.200 53.841 54.000 0.068 0.000 0.879 16 D CB 0.354 41.182 40.800 0.046 0.000 1.057 16 D HN 0.318 nan 8.370 nan 0.000 0.491 17 L N 2.953 124.213 121.223 0.060 0.000 2.872 17 L HA 0.099 4.439 4.340 -0.000 0.000 0.245 17 L C 1.926 178.812 176.870 0.027 0.000 1.211 17 L CA -0.223 54.647 54.840 0.050 0.000 1.013 17 L CB -0.099 41.993 42.059 0.054 0.000 1.326 17 L HN 0.296 nan 8.230 nan 0.000 0.525 18 S N -1.448 114.265 115.700 0.022 0.000 2.515 18 S HA -0.104 4.365 4.470 -0.000 0.000 0.231 18 S C 1.546 176.147 174.600 0.002 0.000 0.987 18 S CA 1.030 59.237 58.200 0.011 0.000 0.936 18 S CB -0.495 62.710 63.200 0.009 0.000 0.766 18 S HN 0.540 nan 8.310 nan 0.000 0.528 19 T N -3.290 111.264 114.554 -0.001 0.000 3.134 19 T HA 0.584 4.933 4.350 -0.000 0.000 0.260 19 T C 1.318 176.000 174.700 -0.029 0.000 1.027 19 T CA 0.198 62.289 62.100 -0.014 0.000 0.913 19 T CB 0.066 68.925 68.868 -0.016 0.000 1.046 19 T HN 1.052 nan 8.240 nan 0.000 0.553 20 G N 1.477 110.263 108.800 -0.024 0.000 2.143 20 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.249 20 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.249 20 G C -0.057 174.804 174.900 -0.065 0.000 0.981 20 G CA 0.003 45.081 45.100 -0.038 0.000 0.665 20 G HN 0.622 nan 8.290 nan 0.000 0.528 21 L N 1.726 122.908 121.223 -0.068 0.000 2.436 21 L HA 0.411 4.750 4.340 -0.000 0.000 0.265 21 L C -0.920 175.923 176.870 -0.046 0.000 1.168 21 L CA -1.822 52.938 54.840 -0.133 0.000 0.815 21 L CB 0.513 42.495 42.059 -0.128 0.000 1.109 21 L HN 0.036 nan 8.230 nan 0.000 0.462 22 P HA 0.158 nan 4.420 nan 0.000 0.276 22 P C -0.035 177.408 177.300 0.239 0.000 1.252 22 P CA -0.508 62.635 63.100 0.071 0.000 0.802 22 P CB 0.979 32.707 31.700 0.048 0.000 1.035 23 S N -0.206 115.640 115.700 0.244 0.000 2.423 23 S HA 0.009 4.479 4.470 -0.000 0.000 0.231 23 S C 0.421 175.278 174.600 0.428 0.000 1.014 23 S CA 0.879 59.259 58.200 0.300 0.000 0.965 23 S CB -0.576 62.761 63.200 0.227 0.000 0.785 23 S HN 0.625 nan 8.310 nan 0.000 0.495 24 F N 0.494 120.604 119.950 0.267 0.000 2.628 24 F HA 0.571 5.097 4.527 -0.000 0.000 0.309 24 F C -2.099 173.863 175.800 0.270 0.000 1.108 24 F CA -1.402 56.713 58.000 0.191 0.000 0.971 24 F CB 1.095 40.155 39.000 0.100 0.000 1.279 24 F HN 0.233 nan 8.300 nan 0.000 0.441 25 W N 4.480 125.227 121.300 -0.921 0.000 3.059 25 W HA 0.903 5.563 4.660 -0.000 0.000 0.329 25 W C -2.123 174.015 176.519 -0.635 0.000 1.246 25 W CA -1.006 55.968 57.345 -0.617 0.000 1.190 25 W CB 0.833 30.126 29.460 -0.278 0.000 1.423 25 W HN 0.931 nan 8.180 nan 0.000 0.571 26 A N 1.387 124.146 122.820 -0.101 0.000 2.612 26 A HA 0.890 5.210 4.320 -0.000 0.000 0.293 26 A C -0.722 176.957 177.584 0.158 0.000 1.075 26 A CA -0.297 51.717 52.037 -0.037 0.000 0.680 26 A CB 1.365 20.360 19.000 -0.008 0.000 1.279 26 A HN 1.334 nan 8.150 nan 0.000 0.411 27 T N -1.340 113.311 114.554 0.163 0.000 2.906 27 T HA 0.848 5.198 4.350 -0.000 0.000 0.295 27 T C -0.044 174.609 174.700 -0.079 0.000 1.075 27 T CA -0.212 61.904 62.100 0.027 0.000 1.005 27 T CB 1.870 70.804 68.868 0.110 0.000 1.136 27 T HN 1.900 nan 8.240 nan 0.000 0.498 28 G N 0.050 108.579 108.800 -0.451 0.000 2.542 28 G HA2 0.627 4.587 3.960 -0.000 0.000 0.311 28 G HA3 0.627 4.587 3.960 -0.000 0.000 0.311 28 G C -2.057 172.518 174.900 -0.541 0.000 1.298 28 G CA -0.993 43.812 45.100 -0.490 0.000 0.973 28 G HN 0.646 nan 8.290 nan 0.000 0.487 29 W N 0.700 121.912 121.300 -0.147 0.000 2.915 29 W HA 0.610 5.270 4.660 -0.000 0.000 0.337 29 W C -0.681 175.817 176.519 -0.035 0.000 1.102 29 W CA -0.885 56.447 57.345 -0.022 0.000 1.224 29 W CB 2.047 31.455 29.460 -0.087 0.000 1.416 29 W HN 0.245 nan 8.180 nan 0.000 0.503 30 L N 3.971 125.272 121.223 0.130 0.000 2.313 30 L HA 0.632 4.972 4.340 -0.000 0.000 0.273 30 L C 0.942 177.920 176.870 0.179 0.000 1.028 30 L CA 0.209 55.040 54.840 -0.015 0.000 0.871 30 L CB 0.345 42.231 42.059 -0.288 0.000 1.242 30 L HN 0.826 nan 8.230 nan 0.000 0.434 31 G N 2.646 111.553 108.800 0.179 0.000 2.527 31 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.268 31 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.268 31 G C 0.655 175.726 174.900 0.285 0.000 1.175 31 G CA 0.234 45.453 45.100 0.198 0.000 0.962 31 G HN 0.756 nan 8.290 nan 0.000 0.560 32 A N 0.482 123.507 122.820 0.342 0.000 2.251 32 A HA 0.501 4.821 4.320 -0.000 0.000 0.209 32 A C 1.152 179.214 177.584 0.797 0.000 1.187 32 A CA 1.650 53.954 52.037 0.445 0.000 0.823 32 A CB -0.377 18.749 19.000 0.210 0.000 0.846 32 A HN 1.060 nan 8.150 nan 0.000 0.486 33 Q N -0.391 119.856 119.800 0.745 0.000 2.309 33 Q HA 0.531 4.871 4.340 -0.000 0.000 0.264 33 Q C -0.528 175.669 176.000 0.328 0.000 1.008 33 Q CA -0.781 55.395 55.803 0.622 0.000 0.853 33 Q CB 1.093 30.154 28.738 0.538 0.000 1.314 33 Q HN 0.332 nan 8.270 nan 0.000 0.448 34 Q N 1.742 121.455 119.800 -0.145 0.000 2.286 34 Q HA 0.073 4.413 4.340 -0.000 0.000 0.257 34 Q C -0.886 174.916 176.000 -0.331 0.000 0.941 34 Q CA -0.227 55.091 55.803 -0.808 0.000 0.912 34 Q CB 0.486 28.493 28.738 -1.218 0.000 1.192 34 Q HN 0.901 nan 8.270 nan 0.000 0.410 35 Y N 3.365 123.328 120.300 -0.562 0.000 2.426 35 Y HA 0.414 4.964 4.550 -0.000 0.000 0.249 35 Y C -0.868 174.906 175.900 -0.211 0.000 1.103 35 Y CA -0.620 57.139 58.100 -0.568 0.000 1.256 35 Y CB 0.609 38.307 38.460 -1.270 0.000 1.208 35 Y HN 0.432 nan 8.280 nan 0.000 0.519 36 L N 0.572 121.279 121.223 -0.860 0.000 2.409 36 L HA 0.780 5.120 4.340 -0.000 0.000 0.262 36 L C -1.273 175.398 176.870 -0.332 0.000 0.992 36 L CA -0.580 53.929 54.840 -0.552 0.000 0.817 36 L CB 2.614 44.201 42.059 -0.786 0.000 1.350 36 L HN 0.075 nan 8.230 nan 0.000 0.411 37 T N 1.817 116.292 114.554 -0.132 0.000 2.909 37 T HA 0.636 4.986 4.350 -0.000 0.000 0.299 37 T C -2.107 172.675 174.700 0.138 0.000 1.073 37 T CA -0.267 61.813 62.100 -0.032 0.000 0.999 37 T CB 1.253 70.077 68.868 -0.073 0.000 1.098 37 T HN 0.586 nan 8.240 nan 0.000 0.477 38 Y N 3.762 124.085 120.300 0.037 0.000 2.474 38 Y HA 0.555 5.104 4.550 -0.000 0.000 0.326 38 Y C -1.594 174.384 175.900 0.131 0.000 1.160 38 Y CA -0.955 57.199 58.100 0.089 0.000 1.056 38 Y CB 1.290 39.829 38.460 0.132 0.000 1.330 38 Y HN 0.956 nan 8.280 nan 0.000 0.447 39 N N 3.163 121.453 118.700 -0.684 0.000 2.367 39 N HA 0.218 4.958 4.740 -0.000 0.000 0.278 39 N C -0.357 174.840 175.510 -0.521 0.000 1.117 39 N CA -0.648 52.123 53.050 -0.464 0.000 0.867 39 N CB 1.134 39.542 38.487 -0.132 0.000 1.649 39 N HN 0.606 nan 8.380 nan 0.000 0.479 40 N N 1.740 120.321 118.700 -0.198 0.000 2.513 40 N HA -0.168 4.572 4.740 -0.000 0.000 0.187 40 N C 0.352 175.856 175.510 -0.011 0.000 1.056 40 N CA 0.899 53.933 53.050 -0.026 0.000 0.907 40 N CB -0.085 38.498 38.487 0.160 0.000 0.954 40 N HN 0.616 nan 8.380 nan 0.000 0.445 41 L N -0.828 120.373 121.223 -0.038 0.000 2.627 41 L HA 0.198 4.538 4.340 -0.000 0.000 0.232 41 L C 1.866 178.722 176.870 -0.023 0.000 1.150 41 L CA 0.159 54.989 54.840 -0.018 0.000 0.917 41 L CB 0.090 42.133 42.059 -0.025 0.000 1.104 41 L HN 0.057 nan 8.230 nan 0.000 0.445 42 R N -0.606 119.872 120.500 -0.036 0.000 2.637 42 R HA 0.014 4.354 4.340 -0.000 0.000 0.262 42 R C 0.770 177.111 176.300 0.068 0.000 0.959 42 R CA 0.402 56.502 56.100 -0.001 0.000 1.061 42 R CB 0.428 30.714 30.300 -0.023 0.000 1.610 42 R HN 0.261 nan 8.270 nan 0.000 0.548 43 Q N 0.099 119.966 119.800 0.112 0.000 2.439 43 Q HA -0.256 4.084 4.340 -0.000 0.000 0.247 43 Q C -1.042 175.196 176.000 0.397 0.000 0.899 43 Q CA 1.800 57.786 55.803 0.306 0.000 1.201 43 Q CB -1.535 27.308 28.738 0.175 0.000 1.608 43 Q HN 0.277 nan 8.270 nan 0.000 0.563 44 E N -0.734 119.714 120.200 0.412 0.000 2.331 44 E HA 0.700 5.050 4.350 -0.000 0.000 0.275 44 E C -1.374 175.460 176.600 0.390 0.000 0.895 44 E CA -0.396 56.192 56.400 0.312 0.000 0.753 44 E CB 2.000 31.794 29.700 0.157 0.000 1.216 44 E HN 0.375 nan 8.360 nan 0.000 0.434 45 A N 3.221 126.203 122.820 0.269 0.000 2.289 45 A HA 0.426 4.746 4.320 -0.000 0.000 0.298 45 A C -0.583 177.095 177.584 0.157 0.000 1.208 45 A CA -0.373 51.832 52.037 0.281 0.000 0.845 45 A CB 0.459 19.622 19.000 0.271 0.000 1.125 45 A HN 0.444 nan 8.150 nan 0.000 0.517 46 D N 2.748 123.126 120.400 -0.037 0.000 2.340 46 D HA 0.570 5.210 4.640 -0.000 0.000 0.240 46 D C -2.644 173.252 176.300 -0.674 0.000 1.001 46 D CA -1.108 52.644 54.000 -0.412 0.000 0.888 46 D CB 1.962 42.602 40.800 -0.267 0.000 1.310 46 D HN 0.302 nan 8.370 nan 0.000 0.474 47 P HA 0.260 nan 4.420 nan 0.000 0.276 47 P C -0.557 176.571 177.300 -0.287 0.000 1.244 47 P CA -0.332 62.351 63.100 -0.695 0.000 0.801 47 P CB 0.956 32.240 31.700 -0.694 0.000 1.006 48 C N 0.546 119.801 119.300 -0.075 0.000 2.507 48 C HA 0.755 5.214 4.460 -0.000 0.000 0.319 48 C C 1.316 176.351 174.990 0.073 0.000 1.208 48 C CA 0.937 59.926 59.018 -0.048 0.000 1.619 48 C CB 0.518 28.203 27.740 -0.092 0.000 2.230 48 C HN 1.003 nan 8.230 nan 0.000 0.492 49 G N 2.371 111.167 108.800 -0.007 0.000 2.634 49 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.309 49 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.309 49 G C 1.216 176.092 174.900 -0.040 0.000 1.265 49 G CA 0.669 45.763 45.100 -0.010 0.000 0.998 49 G HN 1.648 nan 8.290 nan 0.000 0.551 50 A N -1.135 121.608 122.820 -0.130 0.000 2.070 50 A HA 0.103 4.423 4.320 -0.000 0.000 0.220 50 A C 2.040 179.475 177.584 -0.248 0.000 1.159 50 A CA 2.012 53.931 52.037 -0.198 0.000 0.656 50 A CB -0.596 18.129 19.000 -0.457 0.000 0.800 50 A HN 0.801 nan 8.150 nan 0.000 0.453 51 W N -0.520 120.770 121.300 -0.016 0.000 2.611 51 W HA 0.045 4.704 4.660 -0.000 0.000 0.251 51 W C 1.574 178.053 176.519 -0.066 0.000 1.265 51 W CA 0.240 57.599 57.345 0.023 0.000 1.295 51 W CB -0.416 29.109 29.460 0.110 0.000 1.129 51 W HN 0.254 nan 8.180 nan 0.000 0.630 52 I N -1.477 119.021 120.570 -0.121 0.000 2.567 52 I HA -0.230 3.940 4.170 -0.000 0.000 0.257 52 I C 1.186 176.948 176.117 -0.592 0.000 1.184 52 I CA 1.310 62.342 61.300 -0.448 0.000 1.451 52 I CB -0.231 37.353 38.000 -0.694 0.000 1.089 52 I HN 0.047 nan 8.210 nan 0.000 0.441 53 W N 0.518 121.788 121.300 -0.050 0.000 3.239 53 W HA 0.200 4.860 4.660 -0.000 0.000 0.348 53 W C 0.973 177.467 176.519 -0.042 0.000 1.183 53 W CA -0.513 56.795 57.345 -0.062 0.000 1.819 53 W CB -0.067 29.325 29.460 -0.114 0.000 1.091 53 W HN -0.054 nan 8.180 nan 0.000 0.629 54 E N 1.687 121.975 120.200 0.147 0.000 2.373 54 E HA 0.010 4.360 4.350 -0.000 0.000 0.267 54 E C -0.499 176.169 176.600 0.113 0.000 1.032 54 E CA -0.184 56.299 56.400 0.139 0.000 0.889 54 E CB 0.399 30.262 29.700 0.273 0.000 0.984 54 E HN 0.024 nan 8.360 nan 0.000 0.425 55 N N 3.458 122.198 118.700 0.067 0.000 2.402 55 N HA 0.041 4.781 4.740 -0.000 0.000 0.252 55 N C -0.858 174.639 175.510 -0.020 0.000 1.118 55 N CA -0.124 52.944 53.050 0.031 0.000 0.945 55 N CB 0.629 39.125 38.487 0.016 0.000 1.147 55 N HN 0.355 nan 8.380 nan 0.000 0.495 56 Q N 0.956 120.734 119.800 -0.037 0.000 2.359 56 Q HA 0.336 4.676 4.340 -0.000 0.000 0.275 56 Q C -0.341 175.548 176.000 -0.184 0.000 1.082 56 Q CA -0.911 54.807 55.803 -0.142 0.000 0.849 56 Q CB 2.066 30.699 28.738 -0.175 0.000 1.377 56 Q HN 0.448 nan 8.270 nan 0.000 0.452 57 V N 0.086 119.799 119.914 -0.336 0.000 2.872 57 V HA 0.027 4.147 4.120 -0.000 0.000 0.307 57 V C 1.331 177.101 176.094 -0.540 0.000 1.072 57 V CA 0.781 62.725 62.300 -0.594 0.000 1.148 57 V CB 0.680 31.826 31.823 -1.128 0.000 0.954 57 V HN 0.960 nan 8.190 nan 0.000 0.490 58 S N 2.852 118.315 115.700 -0.396 0.000 2.442 58 S HA -0.172 4.298 4.470 -0.000 0.000 0.236 58 S C 1.196 175.810 174.600 0.025 0.000 1.007 58 S CA 1.453 59.601 58.200 -0.086 0.000 0.965 58 S CB -0.880 62.365 63.200 0.075 0.000 0.773 58 S HN 1.233 nan 8.310 nan 0.000 0.504 59 W N -0.800 120.553 121.300 0.088 0.000 3.197 59 W HA 0.411 5.071 4.660 -0.000 0.000 0.274 59 W C 1.513 178.054 176.519 0.038 0.000 1.297 59 W CA -0.859 56.522 57.345 0.060 0.000 1.662 59 W CB -0.764 28.706 29.460 0.017 0.000 1.106 59 W HN 0.142 nan 8.180 nan 0.000 0.663 60 Y N 0.727 120.814 120.300 -0.356 0.000 1.997 60 Y HA -0.349 4.200 4.550 -0.000 0.000 0.265 60 Y C 1.857 177.585 175.900 -0.287 0.000 1.193 60 Y CA 2.747 60.638 58.100 -0.348 0.000 1.106 60 Y CB -0.824 37.346 38.460 -0.482 0.000 0.940 60 Y HN 0.008 nan 8.280 nan 0.000 0.494 61 W N -0.088 121.333 121.300 0.201 0.000 2.519 61 W HA -0.046 4.614 4.660 -0.000 0.000 0.266 61 W C 2.391 178.939 176.519 0.049 0.000 1.253 61 W CA 1.111 58.545 57.345 0.148 0.000 1.274 61 W CB -0.205 29.353 29.460 0.165 0.000 1.114 61 W HN 0.182 nan 8.180 nan 0.000 0.596 62 E N 1.069 121.390 120.200 0.202 0.000 2.112 62 E HA -0.169 4.181 4.350 -0.000 0.000 0.190 62 E C 1.994 178.632 176.600 0.063 0.000 0.979 62 E CA 1.299 57.786 56.400 0.146 0.000 0.814 62 E CB -0.197 29.597 29.700 0.157 0.000 0.762 62 E HN 0.065 nan 8.360 nan 0.000 0.460 63 K N 0.104 120.511 120.400 0.011 0.000 2.155 63 K HA -0.120 4.200 4.320 -0.000 0.000 0.203 63 K C 1.748 178.292 176.600 -0.093 0.000 1.052 63 K CA 1.066 57.329 56.287 -0.039 0.000 0.948 63 K CB 0.092 32.571 32.500 -0.036 0.000 0.728 63 K HN 0.105 nan 8.250 nan 0.000 0.448 64 E N 0.058 120.161 120.200 -0.162 0.000 2.072 64 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 64 E C 1.967 178.551 176.600 -0.027 0.000 0.985 64 E CA 1.368 57.716 56.400 -0.087 0.000 0.801 64 E CB -0.250 29.395 29.700 -0.091 0.000 0.750 64 E HN 0.311 nan 8.360 nan 0.000 0.452 65 T N 1.006 115.558 114.554 -0.002 0.000 2.684 65 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 65 T C 2.152 176.778 174.700 -0.123 0.000 1.036 65 T CA 2.287 64.340 62.100 -0.079 0.000 1.148 65 T CB -0.476 68.404 68.868 0.019 0.000 0.863 65 T HN 0.421 nan 8.240 nan 0.000 0.436 66 T N 0.551 115.069 114.554 -0.059 0.000 2.777 66 T HA -0.114 4.235 4.350 -0.000 0.000 0.266 66 T C 1.572 176.221 174.700 -0.086 0.000 1.040 66 T CA 1.292 63.355 62.100 -0.062 0.000 1.141 66 T CB -0.485 68.365 68.868 -0.030 0.000 0.868 66 T HN 0.163 nan 8.240 nan 0.000 0.444 67 D N 1.387 121.749 120.400 -0.063 0.000 2.144 67 D HA 0.034 4.674 4.640 -0.000 0.000 0.199 67 D C 2.066 178.259 176.300 -0.178 0.000 0.984 67 D CA 0.694 54.653 54.000 -0.068 0.000 0.834 67 D CB -0.364 40.495 40.800 0.098 0.000 0.955 67 D HN 0.369 nan 8.370 nan 0.000 0.465 68 L N 0.308 121.424 121.223 -0.179 0.000 2.156 68 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 68 L C 2.279 179.007 176.870 -0.237 0.000 1.095 68 L CA 0.862 55.567 54.840 -0.225 0.000 0.770 68 L CB -0.119 41.756 42.059 -0.307 0.000 0.914 68 L HN -0.063 nan 8.230 nan 0.000 0.439 69 K N -0.706 119.554 120.400 -0.233 0.000 2.209 69 K HA -0.121 4.199 4.320 -0.000 0.000 0.204 69 K C 2.343 178.836 176.600 -0.179 0.000 1.048 69 K CA 1.043 57.242 56.287 -0.147 0.000 0.940 69 K CB -0.007 32.444 32.500 -0.080 0.000 0.729 69 K HN 0.126 nan 8.250 nan 0.000 0.451 70 S N 0.970 116.556 115.700 -0.191 0.000 2.345 70 S HA -0.108 4.362 4.470 -0.000 0.000 0.220 70 S C 1.722 176.162 174.600 -0.268 0.000 1.031 70 S CA 1.351 59.431 58.200 -0.201 0.000 0.996 70 S CB 0.033 63.117 63.200 -0.193 0.000 0.882 70 S HN 0.201 nan 8.310 nan 0.000 0.445 71 K N 1.022 121.234 120.400 -0.314 0.000 2.147 71 K HA -0.097 4.222 4.320 -0.000 0.000 0.205 71 K C 2.167 178.469 176.600 -0.497 0.000 1.049 71 K CA 1.250 57.334 56.287 -0.339 0.000 0.936 71 K CB -0.092 32.216 32.500 -0.319 0.000 0.722 71 K HN 0.438 nan 8.250 nan 0.000 0.446 72 E N 0.860 120.593 120.200 -0.779 0.000 2.077 72 E HA -0.303 4.047 4.350 -0.000 0.000 0.193 72 E C 2.121 178.388 176.600 -0.555 0.000 0.989 72 E CA 1.321 56.912 56.400 -1.347 0.000 0.800 72 E CB 0.063 29.174 29.700 -0.981 0.000 0.746 72 E HN 0.341 nan 8.360 nan 0.000 0.452 73 Q N 0.355 119.969 119.800 -0.311 0.000 2.079 73 Q HA -0.161 4.179 4.340 -0.000 0.000 0.200 73 Q C 2.390 178.333 176.000 -0.095 0.000 0.974 73 Q CA 1.238 56.947 55.803 -0.158 0.000 0.840 73 Q CB -0.056 28.608 28.738 -0.124 0.000 0.898 73 Q HN 0.383 nan 8.270 nan 0.000 0.430 74 L N -0.200 120.937 121.223 -0.143 0.000 2.017 74 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 74 L C 2.302 179.271 176.870 0.166 0.000 1.073 74 L CA 1.119 55.871 54.840 -0.147 0.000 0.745 74 L CB -0.468 41.230 42.059 -0.601 0.000 0.894 74 L HN 0.237 nan 8.230 nan 0.000 0.432 75 F N 0.041 119.964 119.950 -0.046 0.000 2.075 75 F HA -0.210 4.317 4.527 -0.000 0.000 0.297 75 F C 2.349 178.210 175.800 0.101 0.000 1.113 75 F CA 1.392 59.473 58.000 0.136 0.000 1.218 75 F CB -0.646 38.456 39.000 0.171 0.000 0.984 75 F HN -0.104 nan 8.300 nan 0.000 0.472 76 L N -0.604 120.740 121.223 0.202 0.000 2.127 76 L HA -0.228 4.112 4.340 -0.000 0.000 0.211 76 L C 2.295 179.209 176.870 0.074 0.000 1.089 76 L CA 1.461 56.380 54.840 0.132 0.000 0.757 76 L CB -0.609 41.497 42.059 0.079 0.000 0.899 76 L HN 0.163 nan 8.230 nan 0.000 0.434 77 E N -0.072 120.167 120.200 0.064 0.000 2.107 77 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 77 E C 2.266 178.864 176.600 -0.003 0.000 0.982 77 E CA 1.040 57.460 56.400 0.034 0.000 0.809 77 E CB -0.033 29.695 29.700 0.046 0.000 0.756 77 E HN 0.443 nan 8.360 nan 0.000 0.459 78 A N 0.892 123.723 122.820 0.019 0.000 1.933 78 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 78 A C 2.061 179.524 177.584 -0.202 0.000 1.175 78 A CA 0.989 52.943 52.037 -0.138 0.000 0.628 78 A CB -0.445 18.443 19.000 -0.188 0.000 0.814 78 A HN 0.215 nan 8.150 nan 0.000 0.444 79 I N -0.198 120.302 120.570 -0.118 0.000 2.202 79 I HA -0.202 3.968 4.170 -0.000 0.000 0.242 79 I C 2.560 178.585 176.117 -0.153 0.000 1.091 79 I CA 1.368 62.579 61.300 -0.148 0.000 1.368 79 I CB -1.110 36.894 38.000 0.006 0.000 1.058 79 I HN 0.398 nan 8.210 nan 0.000 0.410 80 R N 0.067 120.524 120.500 -0.072 0.000 2.127 80 R HA -0.129 4.211 4.340 -0.000 0.000 0.238 80 R C 2.176 178.420 176.300 -0.093 0.000 1.134 80 R CA 1.730 57.798 56.100 -0.052 0.000 0.975 80 R CB -0.838 29.451 30.300 -0.019 0.000 0.865 80 R HN 0.374 nan 8.270 nan 0.000 0.447 81 T N 2.066 116.540 114.554 -0.133 0.000 2.674 81 T HA -0.084 4.266 4.350 -0.000 0.000 0.265 81 T C 2.030 176.613 174.700 -0.195 0.000 1.039 81 T CA 1.123 63.134 62.100 -0.148 0.000 1.150 81 T CB -0.223 68.541 68.868 -0.174 0.000 0.864 81 T HN 0.116 nan 8.240 nan 0.000 0.427 82 L N 0.758 121.782 121.223 -0.333 0.000 2.079 82 L HA -0.107 4.233 4.340 -0.000 0.000 0.210 82 L C 2.573 179.263 176.870 -0.301 0.000 1.081 82 L CA 1.386 55.936 54.840 -0.483 0.000 0.752 82 L CB -0.546 40.873 42.059 -1.066 0.000 0.896 82 L HN 0.312 nan 8.230 nan 0.000 0.433 83 E N -0.473 119.611 120.200 -0.194 0.000 2.472 83 E HA -0.152 4.198 4.350 -0.000 0.000 0.200 83 E C 1.542 178.164 176.600 0.038 0.000 1.046 83 E CA 0.325 56.760 56.400 0.058 0.000 0.871 83 E CB -0.029 29.715 29.700 0.073 0.000 0.806 83 E HN 0.511 nan 8.360 nan 0.000 0.533 84 N N -0.229 118.460 118.700 -0.019 0.000 2.454 84 N HA -0.010 4.730 4.740 -0.000 0.000 0.177 84 N C 1.195 176.702 175.510 -0.005 0.000 1.049 84 N CA 0.223 53.268 53.050 -0.009 0.000 0.887 84 N CB 0.450 38.921 38.487 -0.026 0.000 1.095 84 N HN 0.167 nan 8.380 nan 0.000 0.446 85 Q N -0.099 119.690 119.800 -0.019 0.000 2.319 85 Q HA 0.313 4.653 4.340 -0.000 0.000 0.209 85 Q C 0.188 176.201 176.000 0.022 0.000 0.884 85 Q CA 0.462 56.259 55.803 -0.009 0.000 0.938 85 Q CB 1.601 30.318 28.738 -0.035 0.000 1.098 85 Q HN 0.264 nan 8.270 nan 0.000 0.517 86 I N 0.587 121.194 120.570 0.062 0.000 2.865 86 I HA 0.312 4.482 4.170 -0.000 0.000 0.302 86 I C -0.812 175.400 176.117 0.157 0.000 1.140 86 I CA -1.202 60.173 61.300 0.125 0.000 1.021 86 I CB 2.204 40.333 38.000 0.216 0.000 1.233 86 I HN -0.078 nan 8.210 nan 0.000 0.427 87 N N 2.227 120.982 118.700 0.092 0.000 2.498 87 N HA 0.719 5.459 4.740 -0.000 0.000 0.287 87 N C 0.035 175.519 175.510 -0.043 0.000 1.097 87 N CA 0.398 53.471 53.050 0.039 0.000 0.973 87 N CB 1.877 40.367 38.487 0.004 0.000 1.153 87 N HN 0.965 nan 8.380 nan 0.000 0.472 88 G N -0.113 108.634 108.800 -0.089 0.000 2.353 88 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.615 88 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.615 88 G C -0.953 173.725 174.900 -0.371 0.000 1.280 88 G CA -0.508 44.426 45.100 -0.276 0.000 1.000 88 G HN 0.657 nan 8.290 nan 0.000 0.516 89 T N -1.782 112.467 114.554 -0.509 0.000 2.940 89 T HA 0.860 5.210 4.350 -0.000 0.000 0.288 89 T C -0.644 173.679 174.700 -0.628 0.000 1.033 89 T CA -0.659 61.242 62.100 -0.331 0.000 1.033 89 T CB 2.058 70.848 68.868 -0.130 0.000 1.079 89 T HN 0.940 nan 8.240 nan 0.000 0.496 90 F N -0.714 119.223 119.950 -0.022 0.000 2.629 90 F HA 0.699 5.226 4.527 -0.000 0.000 0.316 90 F C 0.098 175.893 175.800 -0.008 0.000 1.081 90 F CA -0.924 57.050 58.000 -0.043 0.000 0.954 90 F CB 2.592 41.545 39.000 -0.078 0.000 1.337 90 F HN 0.578 nan 8.300 nan 0.000 0.474 91 T N 2.979 117.644 114.554 0.185 0.000 3.011 91 T HA 0.449 4.799 4.350 -0.000 0.000 0.303 91 T C -1.475 173.282 174.700 0.094 0.000 0.997 91 T CA -0.433 61.744 62.100 0.128 0.000 1.007 91 T CB 1.142 70.065 68.868 0.092 0.000 1.017 91 T HN 0.462 nan 8.240 nan 0.000 0.443 92 L N 3.686 124.983 121.223 0.123 0.000 2.341 92 L HA 0.598 4.938 4.340 -0.000 0.000 0.278 92 L C -0.806 176.240 176.870 0.292 0.000 1.005 92 L CA -0.549 54.372 54.840 0.135 0.000 0.818 92 L CB 1.706 43.799 42.059 0.057 0.000 1.259 92 L HN 0.688 nan 8.230 nan 0.000 0.418 93 Q N 2.533 122.523 119.800 0.316 0.000 2.423 93 Q HA 0.726 5.066 4.340 -0.000 0.000 0.278 93 Q C -0.713 175.557 176.000 0.451 0.000 1.097 93 Q CA -0.795 55.214 55.803 0.343 0.000 0.809 93 Q CB 2.849 31.670 28.738 0.138 0.000 1.391 93 Q HN 0.776 nan 8.270 nan 0.000 0.428 94 G N 0.620 109.634 108.800 0.357 0.000 2.667 94 G HA2 0.635 4.595 3.960 -0.000 0.000 0.298 94 G HA3 0.635 4.595 3.960 -0.000 0.000 0.298 94 G C -2.080 172.812 174.900 -0.013 0.000 1.377 94 G CA -0.469 44.720 45.100 0.148 0.000 0.964 94 G HN 0.380 nan 8.290 nan 0.000 0.493 95 L N 2.298 123.441 121.223 -0.132 0.000 2.427 95 L HA 0.593 4.933 4.340 -0.000 0.000 0.264 95 L C -1.135 175.746 176.870 0.017 0.000 0.989 95 L CA -0.574 54.257 54.840 -0.015 0.000 0.865 95 L CB 1.011 43.046 42.059 -0.041 0.000 1.209 95 L HN 0.322 nan 8.230 nan 0.000 0.430 96 L N 4.377 125.688 121.223 0.147 0.000 2.346 96 L HA 0.989 5.329 4.340 -0.000 0.000 0.276 96 L C 0.407 177.496 176.870 0.366 0.000 1.006 96 L CA -0.298 54.670 54.840 0.214 0.000 0.817 96 L CB 1.259 43.428 42.059 0.183 0.000 1.272 96 L HN 0.738 nan 8.230 nan 0.000 0.421 97 G N 1.047 110.027 108.800 0.301 0.000 2.335 97 G HA2 0.477 4.437 3.960 -0.000 0.000 0.291 97 G HA3 0.477 4.437 3.960 -0.000 0.000 0.291 97 G C -1.503 173.506 174.900 0.182 0.000 1.261 97 G CA 0.164 45.440 45.100 0.293 0.000 0.871 97 G HN 0.960 nan 8.290 nan 0.000 0.491 98 C N -1.593 117.791 119.300 0.139 0.000 3.284 98 C HA 0.917 5.377 4.460 -0.000 0.000 0.348 98 C C -1.304 173.728 174.990 0.070 0.000 1.448 98 C CA -0.579 58.494 59.018 0.091 0.000 1.223 98 C CB 1.120 28.900 27.740 0.067 0.000 1.588 98 C HN 1.141 nan 8.230 nan 0.000 0.451 99 E N 0.146 120.378 120.200 0.052 0.000 2.393 99 E HA 0.617 4.967 4.350 -0.000 0.000 0.273 99 E C -1.386 175.232 176.600 0.031 0.000 0.918 99 E CA -0.668 55.757 56.400 0.041 0.000 0.773 99 E CB 2.098 31.822 29.700 0.040 0.000 1.275 99 E HN 0.677 nan 8.360 nan 0.000 0.451 100 L N 1.946 123.185 121.223 0.026 0.000 2.292 100 L HA 0.520 4.860 4.340 -0.000 0.000 0.284 100 L C 0.288 177.169 176.870 0.018 0.000 1.065 100 L CA -0.492 54.361 54.840 0.020 0.000 0.806 100 L CB 1.131 43.201 42.059 0.019 0.000 1.175 100 L HN 0.566 nan 8.230 nan 0.000 0.431 101 A N 4.878 127.707 122.820 0.015 0.000 2.272 101 A HA 0.492 4.812 4.320 -0.000 0.000 0.275 101 A C -1.631 175.960 177.584 0.011 0.000 1.096 101 A CA -1.273 50.772 52.037 0.012 0.000 0.822 101 A CB -0.009 18.997 19.000 0.010 0.000 1.088 101 A HN 0.619 nan 8.150 nan 0.000 0.495 102 P HA -0.156 nan 4.420 nan 0.000 0.217 102 P C 0.350 177.655 177.300 0.008 0.000 1.148 102 P CA 1.724 64.829 63.100 0.009 0.000 0.828 102 P CB -0.036 31.668 31.700 0.007 0.000 0.783 103 D N -2.371 118.033 120.400 0.007 0.000 2.336 103 D HA -0.018 4.622 4.640 -0.000 0.000 0.228 103 D C 0.143 176.447 176.300 0.007 0.000 1.120 103 D CA -0.386 53.618 54.000 0.006 0.000 0.839 103 D CB -1.087 39.716 40.800 0.005 0.000 0.932 103 D HN -0.058 nan 8.370 nan 0.000 0.509 104 N N -0.847 117.858 118.700 0.008 0.000 2.878 104 N HA -0.190 4.550 4.740 -0.000 0.000 0.247 104 N C -0.284 175.231 175.510 0.007 0.000 1.021 104 N CA 0.986 54.041 53.050 0.008 0.000 0.873 104 N CB -1.829 36.663 38.487 0.008 0.000 1.128 104 N HN 0.405 nan 8.380 nan 0.000 0.571 105 S N -0.782 114.922 115.700 0.007 0.000 2.669 105 S HA 0.550 5.020 4.470 -0.000 0.000 0.270 105 S C 0.363 174.968 174.600 0.009 0.000 1.225 105 S CA 0.034 58.238 58.200 0.006 0.000 0.991 105 S CB 1.541 64.744 63.200 0.005 0.000 0.987 105 S HN 0.282 nan 8.310 nan 0.000 0.552 106 S N 1.565 117.271 115.700 0.010 0.000 2.554 106 S HA 0.535 5.004 4.470 -0.000 0.000 0.278 106 S C -0.816 173.797 174.600 0.021 0.000 1.242 106 S CA -0.757 57.453 58.200 0.016 0.000 1.051 106 S CB -0.130 63.080 63.200 0.017 0.000 0.986 106 S HN 0.607 nan 8.310 nan 0.000 0.502 107 L N 6.256 127.496 121.223 0.028 0.000 2.384 107 L HA 0.428 4.768 4.340 -0.000 0.000 0.261 107 L C -2.205 174.694 176.870 0.047 0.000 1.024 107 L CA -1.833 53.026 54.840 0.031 0.000 0.899 107 L CB 1.529 43.605 42.059 0.028 0.000 1.243 107 L HN 0.549 nan 8.230 nan 0.000 0.449 108 P HA 0.286 nan 4.420 nan 0.000 0.274 108 P C -0.516 176.838 177.300 0.091 0.000 1.246 108 P CA -0.108 63.041 63.100 0.083 0.000 0.795 108 P CB 1.620 33.373 31.700 0.090 0.000 1.006 109 T N -0.014 114.613 114.554 0.122 0.000 3.032 109 T HA 0.631 4.981 4.350 -0.000 0.000 0.312 109 T C -1.235 173.553 174.700 0.147 0.000 1.078 109 T CA -0.287 61.884 62.100 0.119 0.000 1.028 109 T CB 1.283 70.217 68.868 0.109 0.000 1.091 109 T HN 0.505 nan 8.240 nan 0.000 0.457 110 A N 2.823 125.728 122.820 0.141 0.000 2.667 110 A HA 0.674 4.994 4.320 -0.000 0.000 0.291 110 A C -1.118 176.525 177.584 0.098 0.000 1.123 110 A CA -0.556 51.565 52.037 0.140 0.000 0.832 110 A CB 0.557 19.769 19.000 0.352 0.000 1.396 110 A HN 0.657 nan 8.150 nan 0.000 0.401 111 V N 1.351 121.197 119.914 -0.114 0.000 2.876 111 V HA 0.811 4.931 4.120 -0.000 0.000 0.312 111 V C -0.866 175.042 176.094 -0.310 0.000 1.085 111 V CA -0.733 61.536 62.300 -0.051 0.000 0.945 111 V CB 1.812 33.662 31.823 0.045 0.000 1.017 111 V HN 0.678 nan 8.190 nan 0.000 0.428 112 F N 0.975 121.037 119.950 0.187 0.000 2.593 112 F HA 0.929 5.456 4.527 -0.000 0.000 0.320 112 F C 0.282 176.271 175.800 0.315 0.000 1.060 112 F CA -0.707 57.433 58.000 0.234 0.000 0.940 112 F CB 2.245 41.353 39.000 0.180 0.000 1.268 112 F HN 0.696 nan 8.300 nan 0.000 0.475 113 A N 1.784 124.936 122.820 0.552 0.000 2.515 113 A HA 0.816 5.136 4.320 -0.000 0.000 0.298 113 A C -2.354 175.328 177.584 0.163 0.000 1.059 113 A CA -0.624 51.651 52.037 0.396 0.000 0.698 113 A CB 1.783 20.898 19.000 0.190 0.000 1.289 113 A HN 0.700 nan 8.150 nan 0.000 0.404 114 L N 1.711 122.834 121.223 -0.167 0.000 2.356 114 L HA 0.591 4.931 4.340 -0.000 0.000 0.277 114 L C -0.054 176.692 176.870 -0.207 0.000 0.996 114 L CA 0.102 54.714 54.840 -0.380 0.000 0.822 114 L CB 0.952 42.413 42.059 -0.998 0.000 1.256 114 L HN 0.744 nan 8.230 nan 0.000 0.413 115 N N 4.194 122.837 118.700 -0.095 0.000 2.710 115 N HA -0.211 4.529 4.740 -0.000 0.000 0.249 115 N C 0.904 176.371 175.510 -0.071 0.000 1.059 115 N CA 1.503 54.509 53.050 -0.073 0.000 0.720 115 N CB -1.169 37.253 38.487 -0.109 0.000 0.983 115 N HN 1.209 nan 8.380 nan 0.000 0.544 116 G N -1.774 107.001 108.800 -0.042 0.000 2.176 116 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.232 116 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.232 116 G C -0.360 174.523 174.900 -0.028 0.000 0.986 116 G CA 0.359 45.444 45.100 -0.026 0.000 0.643 116 G HN 0.549 nan 8.290 nan 0.000 0.522 117 E N 0.252 120.420 120.200 -0.054 0.000 2.317 117 E HA 0.455 4.805 4.350 -0.000 0.000 0.270 117 E C -0.478 176.146 176.600 0.040 0.000 0.885 117 E CA -0.941 55.437 56.400 -0.037 0.000 0.760 117 E CB 2.058 31.682 29.700 -0.126 0.000 1.227 117 E HN 0.333 nan 8.360 nan 0.000 0.434 118 E N 1.890 122.158 120.200 0.112 0.000 2.415 118 E HA 0.012 4.362 4.350 -0.000 0.000 0.263 118 E C -0.564 176.221 176.600 0.309 0.000 0.995 118 E CA 0.115 56.651 56.400 0.225 0.000 0.915 118 E CB 0.306 30.123 29.700 0.194 0.000 0.951 118 E HN 0.571 nan 8.360 nan 0.000 0.449 119 F N 3.873 123.888 119.950 0.107 0.000 2.960 119 F HA 0.415 4.942 4.527 -0.000 0.000 0.345 119 F C -0.899 175.039 175.800 0.230 0.000 1.147 119 F CA -0.705 57.382 58.000 0.145 0.000 1.099 119 F CB 0.177 39.132 39.000 -0.075 0.000 1.219 119 F HN 0.413 nan 8.300 nan 0.000 0.525 120 M N 0.831 120.332 119.600 -0.165 0.000 2.694 120 M HA 0.511 4.991 4.480 -0.000 0.000 0.276 120 M C -1.873 174.549 176.300 0.203 0.000 1.167 120 M CA -0.343 54.832 55.300 -0.208 0.000 0.849 120 M CB 2.225 34.336 32.600 -0.814 0.000 1.705 120 M HN 0.146 nan 8.290 nan 0.000 0.504 121 R N 1.160 121.830 120.500 0.283 0.000 2.799 121 R HA 0.768 5.108 4.340 -0.000 0.000 0.270 121 R C -2.225 174.393 176.300 0.530 0.000 1.010 121 R CA -0.564 55.779 56.100 0.404 0.000 0.916 121 R CB 2.343 32.781 30.300 0.229 0.000 1.228 121 R HN 0.612 nan 8.270 nan 0.000 0.469 122 F N 1.659 121.805 119.950 0.326 0.000 2.561 122 F HA 0.436 4.963 4.527 -0.000 0.000 0.313 122 F C -1.237 174.575 175.800 0.020 0.000 1.126 122 F CA -0.787 57.292 58.000 0.132 0.000 0.918 122 F CB 1.727 40.867 39.000 0.233 0.000 1.199 122 F HN 0.323 nan 8.300 nan 0.000 0.444 123 N N 7.848 126.032 118.700 -0.860 0.000 2.469 123 N HA 0.377 5.117 4.740 -0.000 0.000 0.253 123 N C -2.146 172.755 175.510 -1.016 0.000 0.970 123 N CA -2.651 50.006 53.050 -0.654 0.000 0.940 123 N CB 1.926 40.174 38.487 -0.397 0.000 1.128 123 N HN 0.335 nan 8.380 nan 0.000 0.503 124 P HA -0.065 nan 4.420 nan 0.000 0.219 124 P C 0.678 177.847 177.300 -0.218 0.000 1.150 124 P CA 0.894 63.801 63.100 -0.321 0.000 0.814 124 P CB 0.490 32.208 31.700 0.031 0.000 0.787 125 R N -0.059 120.328 120.500 -0.189 0.000 2.280 125 R HA 0.016 4.356 4.340 -0.000 0.000 0.207 125 R C 1.784 177.996 176.300 -0.146 0.000 1.043 125 R CA 1.778 57.803 56.100 -0.126 0.000 1.006 125 R CB -0.997 29.248 30.300 -0.091 0.000 0.885 125 R HN 0.371 nan 8.270 nan 0.000 0.467 126 T N -5.079 109.338 114.554 -0.227 0.000 2.975 126 T HA 0.225 4.575 4.350 -0.000 0.000 0.261 126 T C 1.241 175.796 174.700 -0.242 0.000 0.984 126 T CA 0.487 62.469 62.100 -0.196 0.000 0.911 126 T CB 0.983 69.746 68.868 -0.176 0.000 1.127 126 T HN 0.276 nan 8.240 nan 0.000 0.514 127 G N 1.298 109.857 108.800 -0.401 0.000 2.143 127 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.248 127 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.248 127 G C -0.196 174.431 174.900 -0.454 0.000 0.991 127 G CA 0.123 44.992 45.100 -0.384 0.000 0.689 127 G HN 0.752 nan 8.290 nan 0.000 0.522 128 N N -0.777 117.587 118.700 -0.560 0.000 2.319 128 N HA 0.623 5.363 4.740 -0.000 0.000 0.305 128 N C -0.235 175.121 175.510 -0.257 0.000 1.103 128 N CA -0.787 52.072 53.050 -0.319 0.000 0.815 128 N CB 0.977 39.389 38.487 -0.124 0.000 1.288 128 N HN 0.187 nan 8.380 nan 0.000 0.493 129 W N 1.457 122.863 121.300 0.178 0.000 2.417 129 W HA 0.412 5.071 4.660 -0.000 0.000 0.317 129 W C 0.274 176.818 176.519 0.042 0.000 1.121 129 W CA -0.570 56.883 57.345 0.180 0.000 1.208 129 W CB 1.286 30.841 29.460 0.159 0.000 1.253 129 W HN 0.509 nan 8.180 nan 0.000 0.533 130 S N 1.801 117.641 115.700 0.234 0.000 2.811 130 S HA 1.002 5.472 4.470 -0.000 0.000 0.311 130 S C -0.287 174.352 174.600 0.065 0.000 1.152 130 S CA -0.238 58.029 58.200 0.111 0.000 0.864 130 S CB 2.575 65.818 63.200 0.071 0.000 1.226 130 S HN 0.994 nan 8.310 nan 0.000 0.541 131 G N 0.053 108.880 108.800 0.044 0.000 2.347 131 G HA2 0.351 4.311 3.960 -0.000 0.000 0.321 131 G HA3 0.351 4.311 3.960 -0.000 0.000 0.321 131 G C -1.791 173.120 174.900 0.018 0.000 1.412 131 G CA -0.369 44.766 45.100 0.060 0.000 0.990 131 G HN 0.967 nan 8.290 nan 0.000 0.637 132 E N -0.465 119.711 120.200 -0.040 0.000 3.568 132 E HA 0.473 4.823 4.350 -0.000 0.000 0.213 132 E C -1.384 174.895 176.600 -0.534 0.000 1.197 132 E CA -0.610 55.627 56.400 -0.271 0.000 1.126 132 E CB 0.798 30.270 29.700 -0.380 0.000 1.285 132 E HN 0.467 nan 8.360 nan 0.000 0.418 133 W N 0.115 121.450 121.300 0.059 0.000 3.213 133 W HA 0.287 4.947 4.660 -0.000 0.000 0.318 133 W C -2.151 174.401 176.519 0.055 0.000 1.248 133 W CA -1.958 55.432 57.345 0.074 0.000 1.187 133 W CB 0.956 30.497 29.460 0.135 0.000 1.403 133 W HN -0.047 nan 8.180 nan 0.000 0.556 134 P HA -0.263 nan 4.420 nan 0.000 0.217 134 P C 1.296 178.671 177.300 0.125 0.000 1.151 134 P CA 2.160 65.351 63.100 0.151 0.000 0.849 134 P CB 0.334 32.111 31.700 0.128 0.000 0.787 135 E N -1.077 119.226 120.200 0.172 0.000 2.150 135 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 135 E C 1.784 178.502 176.600 0.197 0.000 0.985 135 E CA 1.295 57.758 56.400 0.104 0.000 0.814 135 E CB -1.807 27.886 29.700 -0.012 0.000 0.752 135 E HN 0.248 nan 8.360 nan 0.000 0.466 136 T N 2.298 117.040 114.554 0.313 0.000 2.665 136 T HA -0.171 4.179 4.350 -0.000 0.000 0.268 136 T C 1.360 176.022 174.700 -0.064 0.000 1.035 136 T CA 1.914 64.062 62.100 0.080 0.000 1.151 136 T CB -0.280 68.642 68.868 0.090 0.000 0.862 136 T HN 0.128 nan 8.240 nan 0.000 0.438 137 D N 0.788 121.180 120.400 -0.013 0.000 2.117 137 D HA 0.015 4.655 4.640 -0.000 0.000 0.198 137 D C 2.147 178.378 176.300 -0.115 0.000 0.982 137 D CA 0.689 54.654 54.000 -0.057 0.000 0.828 137 D CB -0.392 40.396 40.800 -0.020 0.000 0.967 137 D HN 0.369 nan 8.370 nan 0.000 0.464 138 I N 0.512 121.016 120.570 -0.109 0.000 2.208 138 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 138 I C 2.344 178.290 176.117 -0.285 0.000 1.097 138 I CA 0.778 61.981 61.300 -0.163 0.000 1.363 138 I CB -0.177 37.732 38.000 -0.152 0.000 1.051 138 I HN -0.086 nan 8.210 nan 0.000 0.413 139 V N 0.747 120.431 119.914 -0.383 0.000 2.302 139 V HA -0.082 4.038 4.120 -0.000 0.000 0.243 139 V C 2.647 178.181 176.094 -0.935 0.000 1.036 139 V CA 1.928 63.783 62.300 -0.741 0.000 1.020 139 V CB -1.401 29.919 31.823 -0.837 0.000 0.657 139 V HN 0.512 nan 8.190 nan 0.000 0.453 140 G N 0.456 108.827 108.800 -0.715 0.000 2.469 140 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.220 140 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.220 140 G C 1.443 176.153 174.900 -0.317 0.000 1.136 140 G CA 1.267 46.034 45.100 -0.555 0.000 0.759 140 G HN 0.496 nan 8.290 nan 0.000 0.562 141 N N 0.079 118.639 118.700 -0.234 0.000 2.084 141 N HA -0.072 4.668 4.740 -0.000 0.000 0.190 141 N C 2.070 177.502 175.510 -0.130 0.000 1.030 141 N CA 1.017 53.993 53.050 -0.124 0.000 0.849 141 N CB -0.512 37.914 38.487 -0.101 0.000 1.012 141 N HN 0.312 nan 8.380 nan 0.000 0.423 142 L N -0.114 120.973 121.223 -0.226 0.000 2.012 142 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 142 L C 1.556 178.406 176.870 -0.033 0.000 1.073 142 L CA 1.523 56.269 54.840 -0.157 0.000 0.748 142 L CB -0.702 41.211 42.059 -0.244 0.000 0.891 142 L HN 0.201 nan 8.230 nan 0.000 0.431 143 W N -0.811 120.279 121.300 -0.350 0.000 2.721 143 W HA -0.001 4.659 4.660 -0.000 0.000 0.245 143 W C 2.124 178.522 176.519 -0.203 0.000 1.276 143 W CA 0.427 57.509 57.345 -0.438 0.000 1.342 143 W CB -0.831 28.024 29.460 -1.007 0.000 1.135 143 W HN 0.258 nan 8.180 nan 0.000 0.654 144 M N -0.539 119.128 119.600 0.111 0.000 2.428 144 M HA 0.032 4.512 4.480 -0.000 0.000 0.239 144 M C 1.651 178.028 176.300 0.129 0.000 1.121 144 M CA 0.439 55.867 55.300 0.213 0.000 1.019 144 M CB 0.124 32.853 32.600 0.214 0.000 1.485 144 M HN -0.271 nan 8.290 nan 0.000 0.484 145 K N 0.035 120.485 120.400 0.082 0.000 2.362 145 K HA -0.069 4.251 4.320 -0.000 0.000 0.200 145 K C 0.057 176.692 176.600 0.058 0.000 1.046 145 K CA 0.799 57.118 56.287 0.054 0.000 0.952 145 K CB 0.242 32.761 32.500 0.031 0.000 0.753 145 K HN 0.163 nan 8.250 nan 0.000 0.466 146 Q N -1.169 118.678 119.800 0.078 0.000 2.295 146 Q HA 0.165 4.505 4.340 -0.000 0.000 0.259 146 Q C -2.277 173.778 176.000 0.091 0.000 0.966 146 Q CA -1.718 54.124 55.803 0.064 0.000 0.763 146 Q CB 1.885 30.646 28.738 0.038 0.000 1.283 146 Q HN -0.190 nan 8.270 nan 0.000 0.445 147 P HA -0.217 nan 4.420 nan 0.000 0.218 147 P C 0.598 177.940 177.300 0.071 0.000 1.146 147 P CA 1.039 64.189 63.100 0.083 0.000 0.813 147 P CB 0.501 32.234 31.700 0.056 0.000 0.778 148 E N -0.466 119.763 120.200 0.049 0.000 2.077 148 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 148 E C 2.045 178.667 176.600 0.036 0.000 0.989 148 E CA 1.332 57.751 56.400 0.031 0.000 0.800 148 E CB -0.660 29.047 29.700 0.011 0.000 0.746 148 E HN 0.137 nan 8.360 nan 0.000 0.452 149 A N 1.811 124.662 122.820 0.052 0.000 1.870 149 A HA -0.278 4.042 4.320 -0.000 0.000 0.219 149 A C 2.483 180.128 177.584 0.101 0.000 1.224 149 A CA 2.926 54.998 52.037 0.058 0.000 0.650 149 A CB -1.004 18.058 19.000 0.103 0.000 0.836 149 A HN 0.322 nan 8.150 nan 0.000 0.454 150 A N -0.941 121.986 122.820 0.179 0.000 1.908 150 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 150 A C 2.271 179.899 177.584 0.074 0.000 1.181 150 A CA 1.861 53.938 52.037 0.067 0.000 0.627 150 A CB -0.497 18.531 19.000 0.046 0.000 0.818 150 A HN 0.582 nan 8.150 nan 0.000 0.445 151 R N -0.606 119.930 120.500 0.060 0.000 2.075 151 R HA -0.090 4.250 4.340 -0.000 0.000 0.232 151 R C 2.270 178.598 176.300 0.047 0.000 1.126 151 R CA 1.735 57.864 56.100 0.050 0.000 0.963 151 R CB -0.228 30.091 30.300 0.032 0.000 0.858 151 R HN 0.506 nan 8.270 nan 0.000 0.435 152 K N 0.235 120.650 120.400 0.024 0.000 2.057 152 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 152 K C 1.975 178.590 176.600 0.024 0.000 1.050 152 K CA 1.114 57.409 56.287 0.013 0.000 0.935 152 K CB 0.096 32.580 32.500 -0.027 0.000 0.715 152 K HN 0.117 nan 8.250 nan 0.000 0.439 153 E N 0.338 120.520 120.200 -0.029 0.000 2.110 153 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 153 E C 2.093 178.775 176.600 0.137 0.000 0.988 153 E CA 0.875 57.230 56.400 -0.075 0.000 0.804 153 E CB -0.074 29.390 29.700 -0.393 0.000 0.745 153 E HN 0.117 nan 8.360 nan 0.000 0.458 154 S N 0.604 116.423 115.700 0.197 0.000 2.383 154 S HA -0.151 4.319 4.470 -0.000 0.000 0.227 154 S C 1.900 176.591 174.600 0.152 0.000 1.026 154 S CA 0.995 59.333 58.200 0.230 0.000 0.981 154 S CB 0.021 63.312 63.200 0.151 0.000 0.818 154 S HN 0.309 nan 8.310 nan 0.000 0.472 155 E N -0.220 120.052 120.200 0.119 0.000 2.072 155 E HA -0.139 4.211 4.350 -0.000 0.000 0.190 155 E C 1.837 178.501 176.600 0.106 0.000 0.982 155 E CA 0.810 57.262 56.400 0.086 0.000 0.803 155 E CB -0.231 29.505 29.700 0.059 0.000 0.755 155 E HN 0.524 nan 8.360 nan 0.000 0.453 156 F N 1.388 121.328 119.950 -0.015 0.000 2.087 156 F HA -0.265 4.262 4.527 -0.000 0.000 0.299 156 F C 1.888 177.685 175.800 -0.006 0.000 1.100 156 F CA 1.738 59.713 58.000 -0.041 0.000 1.226 156 F CB -0.113 38.835 39.000 -0.087 0.000 0.983 156 F HN 0.015 nan 8.300 nan 0.000 0.479 157 L N -0.619 120.736 121.223 0.221 0.000 2.131 157 L HA -0.124 4.216 4.340 -0.000 0.000 0.206 157 L C 2.164 179.066 176.870 0.052 0.000 1.087 157 L CA 0.851 55.772 54.840 0.136 0.000 0.767 157 L CB -0.505 41.698 42.059 0.239 0.000 0.917 157 L HN 0.178 nan 8.230 nan 0.000 0.441 158 L N -1.743 119.513 121.223 0.055 0.000 2.477 158 L HA 0.060 4.400 4.340 -0.000 0.000 0.220 158 L C 1.880 178.752 176.870 0.004 0.000 1.106 158 L CA 0.460 55.317 54.840 0.028 0.000 0.851 158 L CB -0.155 41.923 42.059 0.032 0.000 0.994 158 L HN 0.186 nan 8.230 nan 0.000 0.462 159 T N -2.102 112.447 114.554 -0.008 0.000 3.238 159 T HA 0.033 4.383 4.350 -0.000 0.000 0.242 159 T C 1.979 176.648 174.700 -0.053 0.000 0.980 159 T CA 0.562 62.649 62.100 -0.021 0.000 1.235 159 T CB 0.288 69.151 68.868 -0.009 0.000 1.069 159 T HN 0.020 nan 8.240 nan 0.000 0.407 160 S N 1.357 117.000 115.700 -0.095 0.000 2.351 160 S HA -0.171 4.299 4.470 -0.000 0.000 0.220 160 S C 2.399 176.891 174.600 -0.180 0.000 1.035 160 S CA 1.294 59.400 58.200 -0.158 0.000 1.031 160 S CB -0.826 62.215 63.200 -0.266 0.000 0.928 160 S HN 0.526 nan 8.310 nan 0.000 0.433 161 C N 2.642 121.794 119.300 -0.246 0.000 2.359 161 C HA -0.099 4.361 4.460 -0.000 0.000 0.277 161 C C -0.014 174.941 174.990 -0.059 0.000 1.192 161 C CA 1.499 60.422 59.018 -0.158 0.000 1.759 161 C CB -1.875 25.794 27.740 -0.119 0.000 2.038 161 C HN 0.509 nan 8.230 nan 0.000 0.448 162 P HA -0.134 nan 4.420 nan 0.000 0.218 162 P C 1.198 178.487 177.300 -0.017 0.000 1.148 162 P CA 1.590 64.681 63.100 -0.015 0.000 0.822 162 P CB -0.191 31.505 31.700 -0.008 0.000 0.784 163 E N 0.033 120.216 120.200 -0.028 0.000 2.017 163 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 163 E C 2.345 178.927 176.600 -0.030 0.000 0.997 163 E CA 1.114 57.501 56.400 -0.021 0.000 0.804 163 E CB -0.126 29.564 29.700 -0.017 0.000 0.757 163 E HN 0.123 nan 8.360 nan 0.000 0.448 164 R N 0.122 120.604 120.500 -0.031 0.000 2.091 164 R HA -0.170 4.170 4.340 -0.000 0.000 0.238 164 R C 2.476 178.754 176.300 -0.037 0.000 1.136 164 R CA 0.947 57.032 56.100 -0.025 0.000 0.959 164 R CB -0.523 29.812 30.300 0.060 0.000 0.856 164 R HN 0.191 nan 8.270 nan 0.000 0.437 165 L N 1.125 122.352 121.223 0.008 0.000 2.012 165 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 165 L C 2.095 178.973 176.870 0.013 0.000 1.073 165 L CA 1.554 56.409 54.840 0.026 0.000 0.748 165 L CB -0.712 41.357 42.059 0.016 0.000 0.891 165 L HN 0.093 nan 8.230 nan 0.000 0.431 166 L N -0.235 120.985 121.223 -0.006 0.000 2.131 166 L HA -0.042 4.298 4.340 -0.000 0.000 0.210 166 L C 2.356 179.209 176.870 -0.028 0.000 1.092 166 L CA 1.887 56.724 54.840 -0.005 0.000 0.759 166 L CB -1.373 40.682 42.059 -0.005 0.000 0.903 166 L HN 0.375 nan 8.230 nan 0.000 0.435 167 G N -2.207 106.542 108.800 -0.085 0.000 2.408 167 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.217 167 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.217 167 G C 1.486 176.276 174.900 -0.183 0.000 1.150 167 G CA 0.567 45.571 45.100 -0.160 0.000 0.776 167 G HN 0.472 nan 8.290 nan 0.000 0.542 168 H N -0.403 118.623 119.070 -0.072 0.000 2.428 168 H HA 0.082 4.638 4.556 -0.000 0.000 0.296 168 H C 2.500 177.853 175.328 0.041 0.000 1.062 168 H CA 0.464 56.488 56.048 -0.039 0.000 1.350 168 H CB -0.113 29.548 29.762 -0.170 0.000 1.403 168 H HN 0.134 nan 8.280 nan 0.000 0.533 169 L N 1.245 122.544 121.223 0.126 0.000 2.261 169 L HA -0.124 4.216 4.340 -0.000 0.000 0.216 169 L C 2.207 179.121 176.870 0.074 0.000 1.114 169 L CA 1.408 56.307 54.840 0.099 0.000 0.777 169 L CB -0.549 41.547 42.059 0.062 0.000 0.910 169 L HN 0.305 nan 8.230 nan 0.000 0.440 170 E N -1.201 119.027 120.200 0.047 0.000 2.110 170 E HA -0.045 4.304 4.350 -0.000 0.000 0.193 170 E C 2.130 178.748 176.600 0.029 0.000 0.950 170 E CA 0.149 56.564 56.400 0.026 0.000 0.840 170 E CB 0.223 29.923 29.700 -0.001 0.000 0.809 170 E HN 0.303 nan 8.360 nan 0.000 0.465 171 R N -0.660 119.856 120.500 0.027 0.000 2.200 171 R HA 0.077 4.417 4.340 -0.000 0.000 0.208 171 R C 1.417 177.764 176.300 0.078 0.000 1.033 171 R CA 0.917 57.037 56.100 0.032 0.000 1.000 171 R CB 0.387 30.684 30.300 -0.005 0.000 0.906 171 R HN 0.033 nan 8.270 nan 0.000 0.462 172 G N 0.044 108.938 108.800 0.158 0.000 4.044 172 G HA2 0.022 3.982 3.960 -0.000 0.000 0.297 172 G HA3 0.022 3.982 3.960 -0.000 0.000 0.297 172 G C 0.697 175.653 174.900 0.093 0.000 1.101 172 G CA -0.529 44.654 45.100 0.137 0.000 0.884 172 G HN 0.094 nan 8.290 nan 0.000 0.538 173 R N 0.053 120.596 120.500 0.071 0.000 2.096 173 R HA -0.173 4.167 4.340 -0.000 0.000 0.240 173 R C 2.250 178.573 176.300 0.039 0.000 1.139 173 R CA 1.997 58.137 56.100 0.066 0.000 0.952 173 R CB -0.177 30.149 30.300 0.044 0.000 0.854 173 R HN 0.439 nan 8.270 nan 0.000 0.436 174 Q N 0.201 119.991 119.800 -0.017 0.000 2.061 174 Q HA -0.211 4.129 4.340 -0.000 0.000 0.204 174 Q C 1.620 177.573 176.000 -0.079 0.000 0.984 174 Q CA 2.408 58.180 55.803 -0.052 0.000 0.846 174 Q CB -0.120 28.558 28.738 -0.101 0.000 0.902 174 Q HN 0.590 nan 8.270 nan 0.000 0.421 175 N N -0.253 118.339 118.700 -0.180 0.000 2.142 175 N HA -0.150 4.590 4.740 -0.000 0.000 0.186 175 N C 1.520 177.076 175.510 0.077 0.000 1.023 175 N CA 0.618 53.521 53.050 -0.245 0.000 0.852 175 N CB -0.004 38.073 38.487 -0.683 0.000 0.998 175 N HN 0.099 nan 8.380 nan 0.000 0.424 176 L N 1.157 122.481 121.223 0.168 0.000 2.275 176 L HA -0.036 4.304 4.340 -0.000 0.000 0.215 176 L C 1.429 178.453 176.870 0.257 0.000 1.119 176 L CA 1.506 56.511 54.840 0.275 0.000 0.790 176 L CB -0.458 41.750 42.059 0.249 0.000 0.919 176 L HN 0.145 nan 8.230 nan 0.000 0.443 177 E N -2.193 118.130 120.200 0.205 0.000 2.463 177 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 177 E C -0.206 176.565 176.600 0.285 0.000 1.041 177 E CA -0.443 56.077 56.400 0.199 0.000 0.879 177 E CB 0.098 29.873 29.700 0.125 0.000 0.997 177 E HN 0.237 nan 8.360 nan 0.000 0.478 178 W N 2.437 123.811 121.300 0.123 0.000 2.534 178 W HA -0.051 4.608 4.660 -0.000 0.000 0.340 178 W C -0.423 176.263 176.519 0.278 0.000 1.352 178 W CA 0.140 57.576 57.345 0.152 0.000 1.305 178 W CB -0.034 29.458 29.460 0.054 0.000 1.299 178 W HN -0.212 nan 8.180 nan 0.000 0.572 179 K N 5.554 126.217 120.400 0.438 0.000 2.701 179 K HA 0.087 4.407 4.320 -0.000 0.000 0.212 179 K C -0.880 175.900 176.600 0.299 0.000 1.035 179 K CA -0.414 56.033 56.287 0.266 0.000 1.048 179 K CB 1.180 33.785 32.500 0.174 0.000 1.234 179 K HN 0.458 nan 8.250 nan 0.000 0.540 180 E N 4.469 124.839 120.200 0.284 0.000 2.165 180 E HA 0.329 4.679 4.350 -0.000 0.000 0.266 180 E C -2.491 174.222 176.600 0.188 0.000 0.889 180 E CA -2.322 54.246 56.400 0.281 0.000 0.756 180 E CB 1.484 31.427 29.700 0.405 0.000 1.131 180 E HN 0.141 nan 8.360 nan 0.000 0.411 181 P HA 0.201 nan 4.420 nan 0.000 0.274 181 P C -2.620 174.653 177.300 -0.045 0.000 1.237 181 P CA -1.451 61.622 63.100 -0.045 0.000 0.793 181 P CB 0.410 32.132 31.700 0.037 0.000 0.977 182 P HA 0.153 nan 4.420 nan 0.000 0.277 182 P C -0.315 177.022 177.300 0.063 0.000 1.240 182 P CA -0.168 62.941 63.100 0.015 0.000 0.798 182 P CB 0.630 32.217 31.700 -0.188 0.000 0.979 183 S N 2.003 117.798 115.700 0.159 0.000 2.525 183 S HA 0.522 4.992 4.470 -0.000 0.000 0.278 183 S C 0.220 174.950 174.600 0.218 0.000 1.234 183 S CA -0.408 57.871 58.200 0.132 0.000 1.058 183 S CB -0.037 63.216 63.200 0.089 0.000 0.983 183 S HN 0.320 nan 8.310 nan 0.000 0.495 184 M N 3.612 123.303 119.600 0.151 0.000 2.528 184 M HA 0.601 5.081 4.480 -0.000 0.000 0.321 184 M C -0.391 176.026 176.300 0.195 0.000 1.153 184 M CA -0.614 54.803 55.300 0.195 0.000 0.951 184 M CB 1.613 34.275 32.600 0.103 0.000 1.705 184 M HN 0.436 nan 8.290 nan 0.000 0.451 185 R N 1.667 122.330 120.500 0.270 0.000 2.626 185 R HA 0.710 5.049 4.340 -0.000 0.000 0.274 185 R C -1.874 174.549 176.300 0.206 0.000 1.031 185 R CA -0.876 55.358 56.100 0.224 0.000 0.898 185 R CB 2.627 33.091 30.300 0.274 0.000 1.222 185 R HN 0.662 nan 8.270 nan 0.000 0.455 186 L N 1.996 123.314 121.223 0.159 0.000 2.406 186 L HA 0.526 4.866 4.340 -0.000 0.000 0.272 186 L C -1.126 175.827 176.870 0.137 0.000 0.980 186 L CA -0.116 54.818 54.840 0.156 0.000 0.831 186 L CB 1.289 43.440 42.059 0.153 0.000 1.253 186 L HN 0.451 nan 8.230 nan 0.000 0.406 187 K N 4.017 124.495 120.400 0.131 0.000 2.477 187 K HA 0.895 5.215 4.320 -0.000 0.000 0.255 187 K C -1.354 175.294 176.600 0.079 0.000 0.952 187 K CA -0.966 55.381 56.287 0.100 0.000 0.826 187 K CB 2.361 34.916 32.500 0.092 0.000 1.331 187 K HN 0.611 nan 8.250 nan 0.000 0.437 188 A N 2.035 124.892 122.820 0.062 0.000 2.337 188 A HA 0.742 5.062 4.320 -0.000 0.000 0.329 188 A C -0.533 177.066 177.584 0.026 0.000 1.146 188 A CA -0.732 51.328 52.037 0.038 0.000 0.800 188 A CB 0.852 19.879 19.000 0.045 0.000 1.220 188 A HN 0.888 nan 8.150 nan 0.000 0.472 189 R N 1.057 121.562 120.500 0.009 0.000 2.764 189 R HA 0.691 5.031 4.340 -0.000 0.000 0.270 189 R C -3.283 173.013 176.300 -0.006 0.000 1.014 189 R CA -1.855 54.247 56.100 0.004 0.000 0.904 189 R CB 0.701 31.001 30.300 0.000 0.000 1.236 189 R HN 0.344 nan 8.270 nan 0.000 0.466 190 P HA 0.117 nan 4.420 nan 0.000 0.265 190 P C -0.479 176.812 177.300 -0.016 0.000 1.193 190 P CA 0.166 63.261 63.100 -0.008 0.000 0.765 190 P CB 1.035 32.733 31.700 -0.005 0.000 0.823 191 G N 1.985 110.773 108.800 -0.020 0.000 3.247 191 G HA2 0.230 4.190 3.960 -0.000 0.000 0.163 191 G HA3 0.230 4.190 3.960 -0.000 0.000 0.163 191 G C -0.061 174.826 174.900 -0.021 0.000 1.206 191 G CA -0.301 44.783 45.100 -0.026 0.000 0.918 191 G HN 0.365 nan 8.290 nan 0.000 0.625 192 N N 0.107 118.793 118.700 -0.024 0.000 2.322 192 N HA 0.270 5.010 4.740 -0.000 0.000 0.270 192 N C 0.314 175.815 175.510 -0.015 0.000 1.286 192 N CA -0.235 52.804 53.050 -0.018 0.000 0.948 192 N CB 0.217 38.692 38.487 -0.020 0.000 1.164 192 N HN 0.250 nan 8.380 nan 0.000 0.551 193 S N -0.076 115.617 115.700 -0.011 0.000 2.596 193 S HA 0.247 4.717 4.470 -0.000 0.000 0.298 193 S C 1.188 175.783 174.600 -0.008 0.000 1.255 193 S CA 0.710 58.906 58.200 -0.008 0.000 1.083 193 S CB -0.603 62.594 63.200 -0.006 0.000 0.837 193 S HN 0.761 nan 8.310 nan 0.000 0.499 194 G N 3.060 111.858 108.800 -0.004 0.000 2.153 194 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.252 194 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.252 194 G C 0.075 174.972 174.900 -0.006 0.000 0.994 194 G CA 0.269 45.368 45.100 -0.002 0.000 0.698 194 G HN 0.755 nan 8.290 nan 0.000 0.521 195 S N -1.257 114.435 115.700 -0.013 0.000 2.627 195 S HA 0.856 5.326 4.470 -0.000 0.000 0.283 195 S C -0.334 174.249 174.600 -0.028 0.000 1.127 195 S CA -0.244 57.940 58.200 -0.025 0.000 0.863 195 S CB 2.329 65.506 63.200 -0.038 0.000 1.121 195 S HN 0.531 nan 8.310 nan 0.000 0.479 196 S N 0.718 116.390 115.700 -0.045 0.000 2.542 196 S HA 0.677 5.147 4.470 -0.000 0.000 0.293 196 S C -1.038 173.513 174.600 -0.082 0.000 1.089 196 S CA -0.596 57.577 58.200 -0.046 0.000 0.961 196 S CB 1.647 64.830 63.200 -0.029 0.000 1.062 196 S HN 0.462 nan 8.310 nan 0.000 0.483 197 V N 3.505 123.378 119.914 -0.069 0.000 2.435 197 V HA 0.474 4.594 4.120 -0.000 0.000 0.290 197 V C -0.635 175.410 176.094 -0.081 0.000 1.030 197 V CA -0.555 61.691 62.300 -0.090 0.000 0.881 197 V CB 1.199 32.985 31.823 -0.061 0.000 0.983 197 V HN 0.671 nan 8.190 nan 0.000 0.445 198 L N 4.443 125.587 121.223 -0.131 0.000 2.307 198 L HA 0.591 4.931 4.340 -0.000 0.000 0.284 198 L C 0.002 176.886 176.870 0.024 0.000 1.023 198 L CA -0.255 54.548 54.840 -0.061 0.000 0.810 198 L CB 1.809 43.791 42.059 -0.127 0.000 1.231 198 L HN 0.543 nan 8.230 nan 0.000 0.423 199 T N 1.379 115.992 114.554 0.099 0.000 2.791 199 T HA 0.187 4.537 4.350 -0.000 0.000 0.288 199 T C -0.595 174.212 174.700 0.177 0.000 0.999 199 T CA -0.318 61.864 62.100 0.137 0.000 0.952 199 T CB 1.222 70.141 68.868 0.086 0.000 0.938 199 T HN 0.586 nan 8.240 nan 0.000 0.444 200 c N 4.564 123.259 118.600 0.158 0.000 2.265 200 c HA 0.800 5.370 4.570 -0.000 0.000 0.332 200 c C 0.539 174.673 174.090 0.074 0.000 1.248 200 c CA -0.401 55.967 56.329 0.064 0.000 1.727 200 c CB -1.907 40.496 42.510 -0.179 0.000 2.348 200 c HN 0.992 nan 8.230 nan 0.000 0.519 201 A N 4.885 127.819 122.820 0.189 0.000 2.318 201 A HA 0.845 5.165 4.320 -0.000 0.000 0.324 201 A C -0.288 177.373 177.584 0.128 0.000 1.170 201 A CA -0.286 51.846 52.037 0.157 0.000 0.810 201 A CB 0.975 20.026 19.000 0.084 0.000 1.198 201 A HN 1.496 nan 8.150 nan 0.000 0.484 202 A N 2.134 124.979 122.820 0.043 0.000 2.304 202 A HA 0.759 5.079 4.320 -0.000 0.000 0.314 202 A C -1.107 176.417 177.584 -0.100 0.000 1.187 202 A CA -0.342 51.722 52.037 0.045 0.000 0.810 202 A CB 0.098 19.052 19.000 -0.075 0.000 1.183 202 A HN 0.633 nan 8.150 nan 0.000 0.487 203 F N 1.270 121.233 119.950 0.022 0.000 2.436 203 F HA 0.480 5.007 4.527 -0.000 0.000 0.340 203 F C 1.053 176.930 175.800 0.127 0.000 1.113 203 F CA -0.352 57.632 58.000 -0.028 0.000 1.022 203 F CB 1.740 40.708 39.000 -0.053 0.000 1.128 203 F HN 0.654 nan 8.300 nan 0.000 0.466 204 S N 2.117 117.979 115.700 0.270 0.000 3.667 204 S HA -0.207 4.263 4.470 -0.000 0.000 0.405 204 S C -0.616 174.105 174.600 0.202 0.000 0.913 204 S CA 0.393 58.709 58.200 0.193 0.000 1.288 204 S CB -2.233 61.096 63.200 0.214 0.000 0.905 204 S HN 0.634 nan 8.310 nan 0.000 0.550 205 F N -1.255 118.744 119.950 0.081 0.000 2.575 205 F HA 0.935 5.462 4.527 -0.000 0.000 0.330 205 F C -0.583 175.233 175.800 0.028 0.000 1.056 205 F CA -1.719 56.252 58.000 -0.049 0.000 0.964 205 F CB 1.006 39.813 39.000 -0.322 0.000 1.258 205 F HN 0.116 nan 8.300 nan 0.000 0.484 206 Y N 1.728 121.986 120.300 -0.069 0.000 2.474 206 Y HA 0.459 5.009 4.550 -0.000 0.000 0.326 206 Y C -2.934 172.913 175.900 -0.089 0.000 1.160 206 Y CA -2.231 55.681 58.100 -0.313 0.000 1.056 206 Y CB 2.198 39.840 38.460 -1.364 0.000 1.330 206 Y HN 0.531 nan 8.280 nan 0.000 0.447 207 P HA 0.180 nan 4.420 nan 0.000 0.274 207 P C -2.425 174.589 177.300 -0.478 0.000 1.260 207 P CA -0.998 61.420 63.100 -1.137 0.000 0.793 207 P CB 0.556 31.828 31.700 -0.713 0.000 1.048 208 P HA -0.021 nan 4.420 nan 0.000 0.225 208 P C 0.047 177.247 177.300 -0.167 0.000 1.156 208 P CA 1.022 63.759 63.100 -0.605 0.000 0.787 208 P CB 0.025 30.927 31.700 -1.330 0.000 0.802 209 E N 0.622 120.694 120.200 -0.213 0.000 2.415 209 E HA 0.277 4.627 4.350 -0.000 0.000 0.260 209 E C -0.048 176.474 176.600 -0.131 0.000 1.016 209 E CA 0.469 56.767 56.400 -0.171 0.000 0.924 209 E CB -0.258 29.325 29.700 -0.196 0.000 0.961 209 E HN 0.150 nan 8.360 nan 0.000 0.459 210 L N 2.178 123.294 121.223 -0.178 0.000 2.518 210 L HA 0.534 4.874 4.340 -0.000 0.000 0.257 210 L C -1.560 175.122 176.870 -0.313 0.000 0.980 210 L CA -0.737 53.923 54.840 -0.299 0.000 0.837 210 L CB 1.786 43.491 42.059 -0.590 0.000 1.410 210 L HN 0.220 nan 8.230 nan 0.000 0.410 211 K N 2.895 123.079 120.400 -0.361 0.000 2.471 211 K HA 0.461 4.781 4.320 -0.000 0.000 0.252 211 K C -1.843 174.553 176.600 -0.340 0.000 0.938 211 K CA -0.423 55.709 56.287 -0.259 0.000 0.796 211 K CB 1.482 33.891 32.500 -0.151 0.000 1.161 211 K HN 0.431 nan 8.250 nan 0.000 0.425 212 F N 2.135 121.998 119.950 -0.145 0.000 2.425 212 F HA 0.494 5.021 4.527 -0.000 0.000 0.331 212 F C 0.586 176.299 175.800 -0.146 0.000 1.085 212 F CA -0.509 57.379 58.000 -0.186 0.000 1.028 212 F CB 1.411 40.289 39.000 -0.203 0.000 1.177 212 F HN 0.348 nan 8.300 nan 0.000 0.487 213 R N 3.330 123.847 120.500 0.028 0.000 2.518 213 R HA 0.373 4.713 4.340 -0.000 0.000 0.287 213 R C -2.004 174.278 176.300 -0.030 0.000 1.135 213 R CA -0.512 55.606 56.100 0.029 0.000 0.967 213 R CB 0.665 30.982 30.300 0.028 0.000 1.212 213 R HN 0.495 nan 8.270 nan 0.000 0.422 214 F N 4.198 124.215 119.950 0.112 0.000 2.418 214 F HA 0.403 4.930 4.527 -0.000 0.000 0.341 214 F C 0.223 176.095 175.800 0.121 0.000 1.120 214 F CA 0.046 58.122 58.000 0.127 0.000 1.232 214 F CB 0.962 40.039 39.000 0.128 0.000 1.175 214 F HN 0.251 nan 8.300 nan 0.000 0.569 215 L N 2.939 124.353 121.223 0.318 0.000 2.370 215 L HA 0.619 4.959 4.340 -0.000 0.000 0.266 215 L C -0.502 176.432 176.870 0.107 0.000 1.002 215 L CA -0.943 53.999 54.840 0.171 0.000 0.818 215 L CB 2.293 44.407 42.059 0.092 0.000 1.325 215 L HN 0.482 nan 8.230 nan 0.000 0.418 216 R N 2.130 122.601 120.500 -0.050 0.000 2.451 216 R HA 0.325 4.665 4.340 -0.000 0.000 0.307 216 R C -0.445 175.752 176.300 -0.173 0.000 0.965 216 R CA -0.452 55.459 56.100 -0.316 0.000 0.865 216 R CB 0.716 30.758 30.300 -0.430 0.000 1.174 216 R HN 0.734 nan 8.270 nan 0.000 0.455 217 N N 2.830 121.447 118.700 -0.138 0.000 2.693 217 N HA -0.225 4.515 4.740 -0.000 0.000 0.249 217 N C 0.602 176.096 175.510 -0.026 0.000 1.119 217 N CA 1.777 54.797 53.050 -0.050 0.000 0.717 217 N CB -1.007 37.456 38.487 -0.040 0.000 1.071 217 N HN 1.080 nan 8.380 nan 0.000 0.555 218 G N -2.076 106.713 108.800 -0.018 0.000 2.217 218 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.246 218 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.246 218 G C -0.028 174.875 174.900 0.004 0.000 0.990 218 G CA 0.397 45.498 45.100 0.000 0.000 0.627 218 G HN 0.391 nan 8.290 nan 0.000 0.522 219 L N 1.113 122.333 121.223 -0.005 0.000 2.334 219 L HA 0.773 5.113 4.340 -0.000 0.000 0.275 219 L C 1.206 178.093 176.870 0.028 0.000 1.036 219 L CA -0.637 54.207 54.840 0.006 0.000 0.807 219 L CB 1.641 43.697 42.059 -0.005 0.000 1.231 219 L HN 0.333 nan 8.230 nan 0.000 0.438 220 A N 1.264 124.106 122.820 0.037 0.000 2.561 220 A HA 0.209 4.529 4.320 -0.000 0.000 0.234 220 A C 0.685 178.315 177.584 0.075 0.000 1.055 220 A CA 0.709 52.783 52.037 0.061 0.000 0.756 220 A CB 0.254 19.282 19.000 0.048 0.000 0.986 220 A HN 0.733 nan 8.150 nan 0.000 0.505 221 S N 1.255 117.030 115.700 0.125 0.000 3.101 221 S HA 0.501 4.971 4.470 -0.000 0.000 0.252 221 S C 0.245 174.934 174.600 0.148 0.000 0.920 221 S CA 1.092 59.372 58.200 0.134 0.000 1.158 221 S CB -0.857 62.447 63.200 0.174 0.000 1.125 221 S HN 2.784 nan 8.310 nan 0.000 0.608 222 G N 0.712 109.602 108.800 0.150 0.000 2.459 222 G HA2 0.065 4.025 3.960 -0.000 0.000 0.685 222 G HA3 0.065 4.025 3.960 -0.000 0.000 0.685 222 G C 0.214 175.259 174.900 0.240 0.000 1.303 222 G CA 0.135 45.323 45.100 0.146 0.000 0.907 222 G HN 1.111 nan 8.290 nan 0.000 0.632 223 S N -0.261 115.558 115.700 0.199 0.000 2.502 223 S HA 0.547 5.017 4.470 -0.000 0.000 0.215 223 S C 1.774 176.544 174.600 0.284 0.000 1.009 223 S CA 1.303 59.644 58.200 0.235 0.000 0.908 223 S CB 0.129 63.411 63.200 0.137 0.000 0.801 223 S HN 2.919 nan 8.310 nan 0.000 0.505 224 G N 1.598 110.509 108.800 0.185 0.000 2.782 224 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.228 224 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.228 224 G C -1.061 173.872 174.900 0.056 0.000 1.372 224 G CA -0.459 44.701 45.100 0.101 0.000 0.862 224 G HN 0.455 nan 8.290 nan 0.000 0.547 225 N N 0.617 119.334 118.700 0.028 0.000 2.415 225 N HA 0.488 5.228 4.740 -0.000 0.000 0.246 225 N C 0.554 176.070 175.510 0.009 0.000 1.078 225 N CA 0.479 53.543 53.050 0.025 0.000 0.942 225 N CB 0.190 38.699 38.487 0.036 0.000 1.140 225 N HN 1.092 nan 8.380 nan 0.000 0.501 226 C N 0.419 119.699 119.300 -0.033 0.000 2.562 226 C HA 0.925 5.385 4.460 -0.000 0.000 0.332 226 C C 0.143 175.009 174.990 -0.207 0.000 1.201 226 C CA -0.655 58.279 59.018 -0.141 0.000 1.803 226 C CB 0.978 28.655 27.740 -0.106 0.000 2.328 226 C HN 0.525 nan 8.230 nan 0.000 0.500 227 S N -0.179 115.221 115.700 -0.501 0.000 2.596 227 S HA 0.849 5.319 4.470 -0.000 0.000 0.270 227 S C -0.721 173.397 174.600 -0.803 0.000 1.155 227 S CA -0.350 57.508 58.200 -0.570 0.000 0.827 227 S CB 1.796 64.679 63.200 -0.528 0.000 1.130 227 S HN 1.331 nan 8.310 nan 0.000 0.467 228 T N -0.788 113.474 114.554 -0.487 0.000 2.883 228 T HA 0.841 5.191 4.350 -0.000 0.000 0.301 228 T C -0.551 174.097 174.700 -0.086 0.000 1.158 228 T CA -0.192 61.733 62.100 -0.291 0.000 1.007 228 T CB 1.605 70.464 68.868 -0.015 0.000 1.186 228 T HN 1.161 nan 8.240 nan 0.000 0.499 229 G N 2.095 110.957 108.800 0.104 0.000 2.692 229 G HA2 0.733 4.693 3.960 -0.000 0.000 0.291 229 G HA3 0.733 4.693 3.960 -0.000 0.000 0.291 229 G C -3.271 171.761 174.900 0.220 0.000 1.423 229 G CA -1.314 43.905 45.100 0.198 0.000 0.843 229 G HN 0.698 nan 8.290 nan 0.000 0.486 230 P HA 0.158 nan 4.420 nan 0.000 0.271 230 P C -0.276 176.996 177.300 -0.047 0.000 1.218 230 P CA -0.241 62.782 63.100 -0.129 0.000 0.780 230 P CB 1.516 33.180 31.700 -0.060 0.000 0.901 231 N N 0.395 119.033 118.700 -0.104 0.000 2.236 231 N HA 0.126 4.866 4.740 -0.000 0.000 0.196 231 N C 1.361 176.895 175.510 0.041 0.000 1.114 231 N CA 0.821 53.894 53.050 0.038 0.000 0.859 231 N CB 0.024 38.563 38.487 0.086 0.000 0.982 231 N HN 0.705 nan 8.380 nan 0.000 0.493 232 G N 0.775 109.575 108.800 -0.001 0.000 2.308 232 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.221 232 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.221 232 G C 0.204 175.112 174.900 0.014 0.000 1.032 232 G CA 0.408 45.518 45.100 0.016 0.000 0.623 232 G HN 0.516 nan 8.290 nan 0.000 0.506 233 D N -0.125 120.289 120.400 0.024 0.000 2.538 233 D HA 0.480 5.120 4.640 -0.000 0.000 0.231 233 D C 1.609 177.956 176.300 0.078 0.000 1.229 233 D CA 0.711 54.737 54.000 0.042 0.000 0.828 233 D CB -0.120 40.716 40.800 0.061 0.000 1.035 233 D HN 1.653 nan 8.370 nan 0.000 0.495 234 G N 0.428 109.252 108.800 0.039 0.000 2.317 234 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.227 234 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.227 234 G C 0.629 175.560 174.900 0.051 0.000 1.042 234 G CA 0.286 45.453 45.100 0.112 0.000 0.623 234 G HN 0.865 nan 8.290 nan 0.000 0.509 235 S N 0.144 115.892 115.700 0.082 0.000 2.641 235 S HA 0.778 5.247 4.470 -0.000 0.000 0.261 235 S C -0.031 174.333 174.600 -0.394 0.000 1.257 235 S CA -0.222 57.962 58.200 -0.027 0.000 0.983 235 S CB 1.188 64.456 63.200 0.113 0.000 0.990 235 S HN 0.541 nan 8.310 nan 0.000 0.572 236 F N -0.767 118.930 119.950 -0.422 0.000 2.575 236 F HA 0.549 5.075 4.527 -0.000 0.000 0.330 236 F C 0.321 175.797 175.800 -0.540 0.000 1.056 236 F CA -0.747 56.914 58.000 -0.565 0.000 0.964 236 F CB 1.839 40.308 39.000 -0.884 0.000 1.258 236 F HN 0.820 nan 8.300 nan 0.000 0.484 237 H N 0.165 119.214 119.070 -0.036 0.000 2.667 237 H HA 0.794 5.350 4.556 -0.000 0.000 0.353 237 H C -1.539 173.970 175.328 0.301 0.000 1.072 237 H CA -0.650 55.512 56.048 0.190 0.000 1.214 237 H CB 1.455 31.322 29.762 0.174 0.000 1.600 237 H HN 0.835 nan 8.280 nan 0.000 0.527 238 A N 3.628 126.825 122.820 0.627 0.000 2.566 238 A HA 0.656 4.976 4.320 -0.000 0.000 0.292 238 A C -2.034 175.811 177.584 0.435 0.000 1.112 238 A CA -0.579 51.658 52.037 0.333 0.000 0.707 238 A CB 1.215 20.418 19.000 0.338 0.000 1.302 238 A HN 0.801 nan 8.150 nan 0.000 0.409 239 W N -0.720 120.694 121.300 0.191 0.000 3.213 239 W HA 0.777 5.437 4.660 -0.000 0.000 0.318 239 W C -0.863 175.450 176.519 -0.344 0.000 1.248 239 W CA -0.565 56.727 57.345 -0.087 0.000 1.187 239 W CB 1.132 30.587 29.460 -0.008 0.000 1.403 239 W HN 0.921 nan 8.180 nan 0.000 0.556 240 S N 1.885 117.386 115.700 -0.331 0.000 2.548 240 S HA 0.751 5.220 4.470 -0.000 0.000 0.276 240 S C -1.373 173.273 174.600 0.077 0.000 1.129 240 S CA -0.717 57.321 58.200 -0.271 0.000 0.931 240 S CB 0.550 63.328 63.200 -0.704 0.000 1.068 240 S HN 0.557 nan 8.310 nan 0.000 0.480 241 L N 4.120 125.403 121.223 0.101 0.000 2.329 241 L HA 0.723 5.063 4.340 -0.000 0.000 0.279 241 L C -1.011 175.789 176.870 -0.116 0.000 1.014 241 L CA -0.994 53.866 54.840 0.034 0.000 0.814 241 L CB 1.664 43.742 42.059 0.031 0.000 1.257 241 L HN 0.512 nan 8.230 nan 0.000 0.424 242 L N 2.567 123.600 121.223 -0.316 0.000 2.431 242 L HA 0.413 4.753 4.340 -0.000 0.000 0.266 242 L C -0.475 176.171 176.870 -0.372 0.000 0.978 242 L CA -0.132 54.419 54.840 -0.481 0.000 0.822 242 L CB 2.230 43.654 42.059 -1.058 0.000 1.310 242 L HN 0.604 nan 8.230 nan 0.000 0.409 243 E N 3.935 123.969 120.200 -0.276 0.000 2.200 243 E HA 0.597 4.947 4.350 -0.000 0.000 0.283 243 E C -1.215 175.230 176.600 -0.259 0.000 1.015 243 E CA -0.607 55.665 56.400 -0.213 0.000 0.819 243 E CB 1.330 30.950 29.700 -0.133 0.000 1.081 243 E HN 0.559 nan 8.360 nan 0.000 0.397 244 V N 0.979 120.740 119.914 -0.254 0.000 3.141 244 V HA 0.548 4.668 4.120 -0.000 0.000 0.312 244 V C -0.594 175.437 176.094 -0.105 0.000 1.157 244 V CA -1.247 60.907 62.300 -0.243 0.000 1.041 244 V CB 1.643 33.183 31.823 -0.471 0.000 1.071 244 V HN 0.635 nan 8.190 nan 0.000 0.441 245 K N 1.306 121.684 120.400 -0.038 0.000 2.412 245 K HA 0.299 4.619 4.320 -0.000 0.000 0.281 245 K C 0.336 176.953 176.600 0.028 0.000 1.027 245 K CA -0.135 56.154 56.287 0.004 0.000 0.989 245 K CB 0.465 32.982 32.500 0.027 0.000 0.935 245 K HN 0.731 nan 8.250 nan 0.000 0.475 246 R N 1.624 122.137 120.500 0.022 0.000 2.538 246 R HA -0.044 4.296 4.340 -0.000 0.000 0.282 246 R C 0.815 177.156 176.300 0.069 0.000 1.009 246 R CA 1.596 57.718 56.100 0.036 0.000 1.063 246 R CB 0.101 30.415 30.300 0.023 0.000 0.945 246 R HN 0.924 nan 8.270 nan 0.000 0.414 247 G N 3.205 112.062 108.800 0.095 0.000 2.258 247 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.233 247 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.233 247 G C 0.321 175.366 174.900 0.241 0.000 1.006 247 G CA 0.249 45.430 45.100 0.135 0.000 0.620 247 G HN 0.682 nan 8.290 nan 0.000 0.511 248 D N 0.823 121.370 120.400 0.246 0.000 2.368 248 D HA 0.331 4.971 4.640 -0.000 0.000 0.218 248 D C 1.875 178.375 176.300 0.333 0.000 1.112 248 D CA 0.407 54.618 54.000 0.352 0.000 0.834 248 D CB 0.161 41.119 40.800 0.262 0.000 0.953 248 D HN 0.544 nan 8.370 nan 0.000 0.505 249 E N 0.019 120.382 120.200 0.271 0.000 2.049 249 E HA -0.257 4.093 4.350 -0.000 0.000 0.198 249 E C 1.716 178.462 176.600 0.244 0.000 1.007 249 E CA 1.486 58.028 56.400 0.236 0.000 0.809 249 E CB -0.639 29.155 29.700 0.157 0.000 0.749 249 E HN 0.644 nan 8.360 nan 0.000 0.450 250 H N -0.931 118.230 119.070 0.151 0.000 2.518 250 H HA -0.078 4.478 4.556 -0.000 0.000 0.294 250 H C 1.478 176.830 175.328 0.041 0.000 1.083 250 H CA 1.602 57.689 56.048 0.064 0.000 1.264 250 H CB -0.295 29.447 29.762 -0.035 0.000 1.370 250 H HN 0.300 nan 8.280 nan 0.000 0.560 251 H N -0.575 118.149 119.070 -0.576 0.000 2.529 251 H HA -0.007 4.549 4.556 -0.000 0.000 0.277 251 H C -0.188 174.934 175.328 -0.345 0.000 0.999 251 H CA 0.579 56.340 56.048 -0.479 0.000 1.256 251 H CB 0.087 29.509 29.762 -0.566 0.000 1.402 251 H HN 0.420 nan 8.280 nan 0.000 0.566 252 Y N 1.042 121.374 120.300 0.055 0.000 2.352 252 Y HA 0.321 4.871 4.550 -0.000 0.000 0.326 252 Y C 0.465 176.439 175.900 0.124 0.000 1.166 252 Y CA -0.375 57.784 58.100 0.098 0.000 1.182 252 Y CB 1.288 39.809 38.460 0.100 0.000 1.216 252 Y HN -0.020 nan 8.280 nan 0.000 0.474 253 Q N 0.564 120.545 119.800 0.303 0.000 2.553 253 Q HA 0.590 4.930 4.340 -0.000 0.000 0.293 253 Q C -1.659 174.474 176.000 0.221 0.000 1.038 253 Q CA -0.914 55.018 55.803 0.215 0.000 0.777 253 Q CB 2.981 31.790 28.738 0.118 0.000 1.487 253 Q HN 0.747 nan 8.270 nan 0.000 0.426 254 c N 0.829 119.483 118.600 0.090 0.000 2.455 254 c HA 0.598 5.168 4.570 -0.000 0.000 0.320 254 c C -1.177 172.890 174.090 -0.038 0.000 1.226 254 c CA -0.023 56.261 56.329 -0.075 0.000 1.569 254 c CB 1.266 43.702 42.510 -0.123 0.000 2.200 254 c HN 0.837 nan 8.230 nan 0.000 0.491 255 Q N 3.496 123.256 119.800 -0.066 0.000 2.323 255 Q HA 0.726 5.066 4.340 -0.000 0.000 0.271 255 Q C -1.134 174.808 176.000 -0.096 0.000 1.048 255 Q CA -0.484 55.288 55.803 -0.053 0.000 0.792 255 Q CB 2.043 30.764 28.738 -0.028 0.000 1.280 255 Q HN 0.816 nan 8.270 nan 0.000 0.441 256 V N 0.007 119.840 119.914 -0.135 0.000 2.864 256 V HA 0.681 4.801 4.120 -0.000 0.000 0.314 256 V C -0.861 175.121 176.094 -0.186 0.000 1.073 256 V CA -0.871 61.283 62.300 -0.244 0.000 0.956 256 V CB 2.036 33.615 31.823 -0.405 0.000 1.023 256 V HN 0.812 nan 8.190 nan 0.000 0.435 257 E N 1.176 121.251 120.200 -0.208 0.000 2.199 257 E HA 0.672 5.022 4.350 -0.000 0.000 0.265 257 E C -1.519 175.009 176.600 -0.121 0.000 0.882 257 E CA -0.524 55.794 56.400 -0.137 0.000 0.759 257 E CB 2.131 31.760 29.700 -0.119 0.000 1.148 257 E HN 0.968 nan 8.360 nan 0.000 0.412 258 H N 0.810 119.763 119.070 -0.194 0.000 3.046 258 H HA 0.136 4.692 4.556 -0.000 0.000 0.363 258 H C 0.139 175.398 175.328 -0.116 0.000 1.203 258 H CA -0.393 55.540 56.048 -0.192 0.000 1.169 258 H CB 1.503 31.116 29.762 -0.248 0.000 1.851 258 H HN 0.512 nan 8.280 nan 0.000 0.546 259 E N 2.167 121.972 120.200 -0.659 0.000 2.219 259 E HA -0.120 4.230 4.350 -0.000 0.000 0.198 259 E C 1.370 177.904 176.600 -0.110 0.000 0.998 259 E CA 1.287 57.475 56.400 -0.353 0.000 0.818 259 E CB -0.066 29.393 29.700 -0.401 0.000 0.741 259 E HN 0.742 nan 8.360 nan 0.000 0.477 260 G N -0.160 108.702 108.800 0.103 0.000 3.088 260 G HA2 0.123 4.083 3.960 -0.000 0.000 0.212 260 G HA3 0.123 4.083 3.960 -0.000 0.000 0.212 260 G C 0.249 175.231 174.900 0.137 0.000 1.173 260 G CA -0.197 45.023 45.100 0.201 0.000 0.779 260 G HN -0.017 nan 8.290 nan 0.000 0.540 261 L N 0.316 121.596 121.223 0.094 0.000 2.322 261 L HA 0.471 4.811 4.340 -0.000 0.000 0.281 261 L C 1.577 178.457 176.870 0.018 0.000 1.014 261 L CA -0.933 53.935 54.840 0.047 0.000 0.815 261 L CB 2.013 44.089 42.059 0.028 0.000 1.247 261 L HN 0.055 nan 8.230 nan 0.000 0.421 262 A N 3.243 126.072 122.820 0.016 0.000 1.978 262 A HA -0.095 4.225 4.320 -0.000 0.000 0.220 262 A C 0.621 178.203 177.584 -0.004 0.000 1.170 262 A CA 1.376 53.417 52.037 0.006 0.000 0.636 262 A CB -0.157 18.848 19.000 0.009 0.000 0.810 262 A HN 0.820 nan 8.150 nan 0.000 0.448 263 Q N -2.634 117.162 119.800 -0.006 0.000 2.687 263 Q HA 0.455 4.795 4.340 -0.000 0.000 0.295 263 Q C -3.099 172.889 176.000 -0.020 0.000 0.920 263 Q CA -2.336 53.458 55.803 -0.015 0.000 0.766 263 Q CB 0.158 28.890 28.738 -0.011 0.000 1.467 263 Q HN -0.072 nan 8.270 nan 0.000 0.415 264 P HA -0.035 nan 4.420 nan 0.000 0.263 264 P C -1.292 175.990 177.300 -0.030 0.000 1.168 264 P CA 0.065 63.142 63.100 -0.038 0.000 0.759 264 P CB 0.227 31.906 31.700 -0.035 0.000 0.782 265 L N 3.691 124.890 121.223 -0.040 0.000 2.313 265 L HA 0.460 4.800 4.340 -0.000 0.000 0.283 265 L C -0.336 176.519 176.870 -0.025 0.000 1.013 265 L CA 0.188 55.011 54.840 -0.028 0.000 0.816 265 L CB 1.493 43.532 42.059 -0.032 0.000 1.236 265 L HN 0.227 nan 8.230 nan 0.000 0.419 266 T N 4.584 119.133 114.554 -0.007 0.000 2.795 266 T HA 0.669 5.019 4.350 -0.000 0.000 0.282 266 T C -0.617 174.094 174.700 0.018 0.000 0.980 266 T CA -0.360 61.743 62.100 0.005 0.000 1.012 266 T CB 1.270 70.145 68.868 0.013 0.000 0.936 266 T HN 0.407 nan 8.240 nan 0.000 0.457 267 V N 3.171 123.103 119.914 0.030 0.000 2.628 267 V HA 0.541 4.661 4.120 -0.000 0.000 0.306 267 V C -0.477 175.660 176.094 0.072 0.000 1.045 267 V CA -1.082 61.248 62.300 0.050 0.000 0.905 267 V CB 2.119 33.978 31.823 0.060 0.000 0.997 267 V HN 0.783 nan 8.190 nan 0.000 0.436 268 D N 2.054 122.498 120.400 0.073 0.000 2.299 268 D HA 0.632 5.272 4.640 -0.000 0.000 0.243 268 D C 0.017 176.373 176.300 0.094 0.000 0.982 268 D CA -0.432 53.619 54.000 0.085 0.000 0.924 268 D CB 2.379 43.220 40.800 0.067 0.000 1.238 268 D HN 0.297 nan 8.370 nan 0.000 0.484 269 L N 0.000 121.286 121.223 0.105 0.000 2.949 269 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 269 L CA 0.000 54.902 54.840 0.103 0.000 0.813 269 L CB 0.000 42.129 42.059 0.116 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502