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 2cde_1_C DATA FIRST_RESID 2 DATA SEQUENCE NQVEQSPQSL IILEGKNCTL QcNYTVSPFS NLRWYKQDTG RGPVSLTIMT DATA SEQUENCE FSENTKSNGR YTATLDADTK QSSLHITASQ LSDSASYIcV VSDRGSTLGR DATA SEQUENCE LYFGRGTQLT VWPDIQKPDP AVYQLRDSKS SDKSVcLFTD FDSQTNVSQS DATA SEQUENCE KDSDVYITDK TVLDMRSMDF KSNSAVAWSN KSDFAcANAF NN 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.668 175.510 0.264 0.000 1.280 2 N CA 0.000 53.186 53.050 0.227 0.000 0.885 2 N CB 0.000 38.557 38.487 0.117 0.000 1.341 3 Q N 2.203 122.107 119.800 0.173 0.000 2.490 3 Q HA 0.373 4.713 4.340 -0.000 0.000 0.255 3 Q C -1.275 174.822 176.000 0.163 0.000 0.997 3 Q CA -0.150 55.743 55.803 0.151 0.000 0.709 3 Q CB 1.969 30.770 28.738 0.104 0.000 1.255 3 Q HN -0.045 nan 8.270 nan 0.000 0.486 4 V N 3.574 123.592 119.914 0.173 0.000 2.432 4 V HA 0.240 4.360 4.120 -0.000 0.000 0.271 4 V C 0.134 176.298 176.094 0.116 0.000 1.046 4 V CA -0.074 62.326 62.300 0.167 0.000 0.945 4 V CB 1.097 32.995 31.823 0.125 0.000 0.992 4 V HN 0.534 nan 8.190 nan 0.000 0.471 5 E N 4.633 124.895 120.200 0.102 0.000 2.145 5 E HA 0.419 4.769 4.350 -0.000 0.000 0.262 5 E C -0.732 175.909 176.600 0.068 0.000 0.883 5 E CA -0.421 56.021 56.400 0.071 0.000 0.748 5 E CB 1.818 31.549 29.700 0.051 0.000 1.140 5 E HN 0.674 nan 8.360 nan 0.000 0.417 6 Q N 1.172 121.018 119.800 0.076 0.000 2.193 6 Q HA 0.628 4.968 4.340 -0.000 0.000 0.246 6 Q C -0.659 175.402 176.000 0.101 0.000 0.959 6 Q CA -0.674 55.191 55.803 0.103 0.000 0.904 6 Q CB 1.830 30.638 28.738 0.118 0.000 1.238 6 Q HN 0.599 nan 8.270 nan 0.000 0.469 7 S N -0.667 115.106 115.700 0.123 0.000 2.580 7 S HA 0.442 4.912 4.470 -0.000 0.000 0.281 7 S C -2.927 171.728 174.600 0.091 0.000 1.129 7 S CA -1.225 57.029 58.200 0.091 0.000 0.862 7 S CB 1.285 64.523 63.200 0.064 0.000 1.090 7 S HN 0.400 nan 8.310 nan 0.000 0.451 8 P HA 0.308 nan 4.420 nan 0.000 0.286 8 P C -0.270 177.070 177.300 0.067 0.000 1.293 8 P CA -0.195 62.938 63.100 0.056 0.000 0.770 8 P CB 0.645 32.368 31.700 0.039 0.000 1.206 9 Q N -1.194 118.638 119.800 0.054 0.000 2.319 9 Q HA 0.142 4.482 4.340 -0.000 0.000 0.209 9 Q C 0.058 176.085 176.000 0.046 0.000 0.884 9 Q CA 0.291 56.127 55.803 0.056 0.000 0.938 9 Q CB 0.357 29.123 28.738 0.047 0.000 1.098 9 Q HN 0.519 nan 8.270 nan 0.000 0.517 10 S N -0.054 115.667 115.700 0.034 0.000 2.626 10 S HA 0.539 5.009 4.470 -0.000 0.000 0.275 10 S C -1.469 173.132 174.600 0.001 0.000 1.175 10 S CA -0.938 57.271 58.200 0.015 0.000 0.982 10 S CB 1.500 64.704 63.200 0.008 0.000 1.093 10 S HN 0.080 nan 8.310 nan 0.000 0.472 11 L N 3.166 124.380 121.223 -0.016 0.000 2.370 11 L HA 0.800 5.140 4.340 -0.000 0.000 0.266 11 L C -1.561 175.250 176.870 -0.099 0.000 1.002 11 L CA -0.990 53.830 54.840 -0.033 0.000 0.818 11 L CB 1.679 43.732 42.059 -0.009 0.000 1.325 11 L HN 0.921 nan 8.230 nan 0.000 0.418 12 I N 6.191 126.697 120.570 -0.108 0.000 2.529 12 I HA 0.468 4.638 4.170 -0.000 0.000 0.284 12 I C -0.635 175.415 176.117 -0.111 0.000 1.088 12 I CA -0.384 60.794 61.300 -0.203 0.000 1.062 12 I CB 1.605 39.457 38.000 -0.247 0.000 1.218 12 I HN 0.647 nan 8.210 nan 0.000 0.442 13 I N 3.908 124.413 120.570 -0.108 0.000 3.239 13 I HA 0.652 4.822 4.170 -0.000 0.000 0.314 13 I C -1.449 174.680 176.117 0.019 0.000 1.126 13 I CA -1.057 60.230 61.300 -0.022 0.000 0.973 13 I CB 2.303 40.293 38.000 -0.018 0.000 1.252 13 I HN 0.309 nan 8.210 nan 0.000 0.463 14 L N 1.112 122.373 121.223 0.063 0.000 2.352 14 L HA 0.530 4.870 4.340 -0.000 0.000 0.269 14 L C 0.141 177.048 176.870 0.062 0.000 1.034 14 L CA -0.866 54.034 54.840 0.101 0.000 0.806 14 L CB 1.126 43.253 42.059 0.113 0.000 1.244 14 L HN 0.642 nan 8.230 nan 0.000 0.447 15 E N 0.637 120.878 120.200 0.070 0.000 2.521 15 E HA 0.016 4.366 4.350 -0.000 0.000 0.270 15 E C 1.085 177.699 176.600 0.023 0.000 1.082 15 E CA 0.956 57.381 56.400 0.041 0.000 0.997 15 E CB 0.084 29.810 29.700 0.044 0.000 0.990 15 E HN 0.883 nan 8.360 nan 0.000 0.458 16 G N 1.462 110.264 108.800 0.002 0.000 2.270 16 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.268 16 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.268 16 G C 0.197 175.092 174.900 -0.008 0.000 0.982 16 G CA 0.789 45.886 45.100 -0.006 0.000 0.628 16 G HN 0.416 nan 8.290 nan 0.000 0.544 17 K N 0.601 121.000 120.400 -0.002 0.000 2.258 17 K HA 0.383 4.703 4.320 -0.000 0.000 0.264 17 K C 0.015 176.601 176.600 -0.025 0.000 1.007 17 K CA -0.296 55.991 56.287 -0.001 0.000 0.941 17 K CB 0.279 32.785 32.500 0.010 0.000 0.966 17 K HN 0.254 nan 8.250 nan 0.000 0.480 18 N N -0.013 118.685 118.700 -0.004 0.000 2.443 18 N HA 0.485 5.225 4.740 -0.000 0.000 0.293 18 N C -1.114 174.410 175.510 0.022 0.000 1.159 18 N CA -0.511 52.532 53.050 -0.012 0.000 0.904 18 N CB 1.234 39.792 38.487 0.118 0.000 1.214 18 N HN 0.695 nan 8.380 nan 0.000 0.513 19 C N -1.882 117.407 119.300 -0.017 0.000 3.312 19 C HA 0.805 5.265 4.460 -0.000 0.000 0.332 19 C C -1.123 173.922 174.990 0.091 0.000 1.340 19 C CA -0.769 58.270 59.018 0.034 0.000 1.265 19 C CB 1.169 28.890 27.740 -0.033 0.000 1.563 19 C HN 0.604 nan 8.230 nan 0.000 0.471 20 T N 1.920 116.522 114.554 0.080 0.000 2.916 20 T HA 0.675 5.025 4.350 -0.000 0.000 0.298 20 T C -0.893 173.787 174.700 -0.033 0.000 1.031 20 T CA -0.333 61.792 62.100 0.042 0.000 0.993 20 T CB 1.280 70.184 68.868 0.059 0.000 1.045 20 T HN 0.709 nan 8.240 nan 0.000 0.454 21 L N 2.652 123.811 121.223 -0.107 0.000 2.334 21 L HA 0.597 4.937 4.340 -0.000 0.000 0.276 21 L C 0.063 176.951 176.870 0.030 0.000 1.014 21 L CA -0.827 53.991 54.840 -0.037 0.000 0.815 21 L CB 1.793 43.823 42.059 -0.048 0.000 1.268 21 L HN 0.462 nan 8.230 nan 0.000 0.428 22 Q N 1.198 121.094 119.800 0.159 0.000 2.387 22 Q HA 0.548 4.888 4.340 -0.000 0.000 0.273 22 Q C -1.516 174.675 176.000 0.318 0.000 1.089 22 Q CA -0.603 55.337 55.803 0.228 0.000 0.824 22 Q CB 3.105 31.906 28.738 0.105 0.000 1.367 22 Q HN 0.617 nan 8.270 nan 0.000 0.443 23 c N 1.832 120.620 118.600 0.313 0.000 2.547 23 c HA 0.701 5.271 4.570 -0.000 0.000 0.313 23 c C -1.297 172.829 174.090 0.059 0.000 1.191 23 c CA -0.278 56.148 56.329 0.162 0.000 1.474 23 c CB 0.826 43.340 42.510 0.006 0.000 2.081 23 c HN 0.946 nan 8.230 nan 0.000 0.476 24 N N 2.028 120.732 118.700 0.007 0.000 2.455 24 N HA 0.880 5.620 4.740 -0.000 0.000 0.278 24 N C -1.393 174.058 175.510 -0.100 0.000 1.291 24 N CA -0.339 52.593 53.050 -0.197 0.000 0.780 24 N CB 1.695 40.101 38.487 -0.134 0.000 1.520 24 N HN 0.769 nan 8.380 nan 0.000 0.486 25 Y N -3.291 117.010 120.300 0.003 0.000 2.895 25 Y HA 0.636 5.186 4.550 -0.000 0.000 0.339 25 Y C -1.418 174.493 175.900 0.019 0.000 1.363 25 Y CA -1.029 57.077 58.100 0.009 0.000 1.085 25 Y CB 0.729 39.185 38.460 -0.006 0.000 1.500 25 Y HN 0.272 nan 8.280 nan 0.000 0.442 26 T N 2.108 116.851 114.554 0.315 0.000 3.305 26 T HA 0.533 4.883 4.350 -0.000 0.000 0.348 26 T C -1.327 173.411 174.700 0.065 0.000 1.394 26 T CA -0.411 61.792 62.100 0.172 0.000 1.549 26 T CB -0.155 68.763 68.868 0.084 0.000 0.962 26 T HN 1.039 nan 8.240 nan 0.000 0.609 27 V N -0.091 119.856 119.914 0.054 0.000 2.604 27 V HA 0.678 4.798 4.120 -0.000 0.000 0.305 27 V C 1.209 177.113 176.094 -0.317 0.000 1.043 27 V CA -0.703 61.451 62.300 -0.242 0.000 0.888 27 V CB 1.679 33.234 31.823 -0.447 0.000 0.995 27 V HN 0.520 nan 8.190 nan 0.000 0.429 28 S N 3.287 118.798 115.700 -0.315 0.000 2.354 28 S HA 0.022 4.492 4.470 -0.000 0.000 0.219 28 S C -1.001 173.271 174.600 -0.546 0.000 1.035 28 S CA 1.565 59.579 58.200 -0.310 0.000 1.037 28 S CB -1.642 61.441 63.200 -0.196 0.000 0.956 28 S HN 0.921 nan 8.310 nan 0.000 0.428 29 P HA 0.675 nan 4.420 nan 0.000 0.298 29 P C -1.592 175.278 177.300 -0.718 0.000 1.341 29 P CA -0.783 61.921 63.100 -0.660 0.000 1.032 29 P CB 1.791 33.339 31.700 -0.253 0.000 1.386 30 F N -1.098 118.804 119.950 -0.080 0.000 2.620 30 F HA 0.703 5.230 4.527 -0.000 0.000 0.320 30 F C 1.132 176.905 175.800 -0.045 0.000 1.069 30 F CA -0.732 57.170 58.000 -0.165 0.000 0.953 30 F CB 1.354 40.178 39.000 -0.293 0.000 1.322 30 F HN 0.425 nan 8.300 nan 0.000 0.479 31 S N -1.610 114.197 115.700 0.179 0.000 2.660 31 S HA 0.287 4.757 4.470 -0.000 0.000 0.262 31 S C -0.544 174.118 174.600 0.104 0.000 1.006 31 S CA -0.285 58.057 58.200 0.237 0.000 1.174 31 S CB 0.018 63.340 63.200 0.203 0.000 0.939 31 S HN 0.553 nan 8.310 nan 0.000 0.438 32 N N 1.141 119.854 118.700 0.021 0.000 2.242 32 N HA 0.703 5.444 4.740 -0.000 0.000 0.292 32 N C -2.212 173.229 175.510 -0.116 0.000 1.125 32 N CA -0.360 52.670 53.050 -0.033 0.000 0.783 32 N CB 2.402 40.875 38.487 -0.022 0.000 1.558 32 N HN 0.338 nan 8.380 nan 0.000 0.472 33 L N 1.573 122.712 121.223 -0.141 0.000 2.491 33 L HA 0.481 4.821 4.340 -0.000 0.000 0.267 33 L C -1.124 175.600 176.870 -0.243 0.000 0.971 33 L CA -0.303 54.397 54.840 -0.233 0.000 0.857 33 L CB 0.955 42.897 42.059 -0.195 0.000 1.226 33 L HN 0.486 nan 8.230 nan 0.000 0.408 34 R N 3.434 123.715 120.500 -0.365 0.000 2.732 34 R HA 0.657 4.997 4.340 -0.000 0.000 0.278 34 R C -1.670 174.304 176.300 -0.543 0.000 0.976 34 R CA -0.417 55.447 56.100 -0.394 0.000 0.963 34 R CB 1.553 31.559 30.300 -0.490 0.000 1.150 34 R HN 0.533 nan 8.270 nan 0.000 0.478 35 W N 1.858 122.946 121.300 -0.353 0.000 2.362 35 W HA 0.362 5.022 4.660 -0.000 0.000 0.316 35 W C -0.787 175.548 176.519 -0.307 0.000 1.024 35 W CA -0.379 56.830 57.345 -0.226 0.000 1.270 35 W CB 0.719 30.098 29.460 -0.135 0.000 1.273 35 W HN 0.411 nan 8.180 nan 0.000 0.424 36 Y N 1.645 122.038 120.300 0.154 0.000 2.403 36 Y HA 0.360 4.910 4.550 0.000 0.000 0.323 36 Y C 0.507 176.466 175.900 0.098 0.000 1.226 36 Y CA -1.255 56.902 58.100 0.094 0.000 1.235 36 Y CB 1.491 39.983 38.460 0.052 0.000 1.248 36 Y HN 0.199 nan 8.280 nan 0.000 0.489 37 K N 2.833 123.343 120.400 0.182 0.000 2.530 37 K HA 0.222 4.542 4.320 -0.000 0.000 0.230 37 K C -1.078 175.469 176.600 -0.089 0.000 1.002 37 K CA -0.434 55.798 56.287 -0.092 0.000 1.014 37 K CB 0.568 33.002 32.500 -0.110 0.000 1.286 37 K HN 0.780 nan 8.250 nan 0.000 0.480 38 Q N 2.484 122.228 119.800 -0.094 0.000 2.259 38 Q HA 0.162 4.502 4.340 -0.000 0.000 0.246 38 Q C -1.168 174.766 176.000 -0.111 0.000 0.920 38 Q CA -0.272 55.492 55.803 -0.066 0.000 0.895 38 Q CB 1.186 29.905 28.738 -0.032 0.000 1.220 38 Q HN 0.512 nan 8.270 nan 0.000 0.439 39 D N 1.151 121.510 120.400 -0.068 0.000 2.342 39 D HA 0.226 4.866 4.640 -0.000 0.000 0.243 39 D C -1.001 175.278 176.300 -0.035 0.000 1.019 39 D CA -0.306 53.658 54.000 -0.059 0.000 0.864 39 D CB 1.696 42.474 40.800 -0.037 0.000 1.315 39 D HN 0.409 nan 8.370 nan 0.000 0.468 40 T N 1.366 115.904 114.554 -0.026 0.000 2.723 40 T HA 0.242 4.592 4.350 -0.000 0.000 0.260 40 T C 1.579 176.273 174.700 -0.009 0.000 1.019 40 T CA 1.286 63.379 62.100 -0.012 0.000 1.155 40 T CB 0.047 68.916 68.868 0.002 0.000 1.024 40 T HN 0.753 nan 8.240 nan 0.000 0.491 41 G N 3.558 112.351 108.800 -0.011 0.000 2.322 41 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.264 41 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.264 41 G C 0.431 175.322 174.900 -0.015 0.000 0.992 41 G CA 0.722 45.816 45.100 -0.011 0.000 0.624 41 G HN 0.753 nan 8.290 nan 0.000 0.543 42 R N 0.440 120.930 120.500 -0.016 0.000 2.607 42 R HA 0.558 4.898 4.340 -0.000 0.000 0.261 42 R C 1.032 177.317 176.300 -0.026 0.000 1.051 42 R CA -0.171 55.918 56.100 -0.017 0.000 1.110 42 R CB 0.711 31.004 30.300 -0.011 0.000 1.158 42 R HN 0.247 nan 8.270 nan 0.000 0.543 43 G N 1.077 109.861 108.800 -0.026 0.000 2.580 43 G HA2 0.353 4.313 3.960 -0.000 0.000 0.278 43 G HA3 0.353 4.313 3.960 -0.000 0.000 0.278 43 G C -2.269 172.612 174.900 -0.033 0.000 1.212 43 G CA -0.982 44.094 45.100 -0.040 0.000 0.939 43 G HN 0.335 nan 8.290 nan 0.000 0.513 44 P HA 0.438 nan 4.420 nan 0.000 0.279 44 P C -0.981 176.357 177.300 0.064 0.000 1.276 44 P CA -0.486 62.611 63.100 -0.006 0.000 0.801 44 P CB 1.803 33.473 31.700 -0.050 0.000 1.127 45 V N 0.142 120.174 119.914 0.198 0.000 2.577 45 V HA 0.185 4.305 4.120 -0.000 0.000 0.303 45 V C 0.379 176.708 176.094 0.391 0.000 1.042 45 V CA -0.706 61.739 62.300 0.241 0.000 0.872 45 V CB 1.501 33.400 31.823 0.126 0.000 0.998 45 V HN 0.679 nan 8.190 nan 0.000 0.423 46 S N 5.208 121.147 115.700 0.399 0.000 2.509 46 S HA 0.293 4.763 4.470 -0.000 0.000 0.287 46 S C 0.720 175.308 174.600 -0.019 0.000 1.248 46 S CA -0.261 57.966 58.200 0.045 0.000 1.089 46 S CB 0.234 63.494 63.200 0.100 0.000 0.900 46 S HN 0.576 nan 8.310 nan 0.000 0.496 47 L N 2.754 123.918 121.223 -0.099 0.000 2.253 47 L HA 0.234 4.574 4.340 -0.000 0.000 0.205 47 L C 0.709 177.558 176.870 -0.035 0.000 1.078 47 L CA 0.404 55.212 54.840 -0.053 0.000 0.805 47 L CB -0.185 41.808 42.059 -0.110 0.000 0.963 47 L HN 0.687 nan 8.230 nan 0.000 0.459 48 T N -0.496 114.023 114.554 -0.057 0.000 2.827 48 T HA 0.517 4.867 4.350 -0.000 0.000 0.328 48 T C -1.039 173.640 174.700 -0.035 0.000 1.598 48 T CA -0.452 61.641 62.100 -0.012 0.000 1.043 48 T CB 2.446 71.337 68.868 0.038 0.000 1.447 48 T HN -0.135 nan 8.240 nan 0.000 0.491 49 I N 2.108 122.670 120.570 -0.013 0.000 2.497 49 I HA 0.414 4.584 4.170 -0.000 0.000 0.284 49 I C -0.570 175.554 176.117 0.010 0.000 1.060 49 I CA -0.649 60.634 61.300 -0.027 0.000 1.071 49 I CB 1.640 39.618 38.000 -0.036 0.000 1.216 49 I HN 0.369 nan 8.210 nan 0.000 0.442 50 M N 4.343 123.953 119.600 0.017 0.000 2.528 50 M HA 0.621 5.101 4.480 -0.000 0.000 0.318 50 M C -0.169 176.140 176.300 0.014 0.000 1.195 50 M CA -0.270 55.045 55.300 0.026 0.000 1.000 50 M CB 2.311 34.936 32.600 0.042 0.000 1.615 50 M HN 0.525 nan 8.290 nan 0.000 0.469 51 T N -0.785 113.794 114.554 0.042 0.000 2.604 51 T HA 0.402 4.752 4.350 -0.000 0.000 0.267 51 T C 0.339 175.092 174.700 0.088 0.000 0.923 51 T CA -0.593 61.568 62.100 0.102 0.000 1.077 51 T CB 0.353 69.340 68.868 0.199 0.000 1.392 51 T HN 0.415 nan 8.240 nan 0.000 0.531 52 F N 2.358 122.312 119.950 0.007 0.000 2.605 52 F HA 0.018 4.545 4.527 -0.000 0.000 0.296 52 F C 1.721 177.519 175.800 -0.004 0.000 1.146 52 F CA 0.084 58.085 58.000 0.000 0.000 1.478 52 F CB -0.905 38.108 39.000 0.021 0.000 1.107 52 F HN 0.286 nan 8.300 nan 0.000 0.600 53 S N 0.662 116.455 115.700 0.156 0.000 2.681 53 S HA 0.238 4.708 4.470 -0.000 0.000 0.313 53 S C 0.222 174.848 174.600 0.044 0.000 1.137 53 S CA -0.956 57.298 58.200 0.089 0.000 1.045 53 S CB -0.661 62.584 63.200 0.075 0.000 1.208 53 S HN 0.516 nan 8.310 nan 0.000 0.523 54 E N 2.363 122.580 120.200 0.028 0.000 2.552 54 E HA -0.190 4.160 4.350 -0.000 0.000 0.269 54 E C 0.197 176.801 176.600 0.007 0.000 1.287 54 E CA -0.386 56.016 56.400 0.003 0.000 1.120 54 E CB 0.001 29.700 29.700 -0.002 0.000 1.010 54 E HN 0.591 nan 8.360 nan 0.000 0.489 55 N N -0.078 118.621 118.700 -0.001 0.000 2.206 55 N HA -0.155 4.585 4.740 -0.000 0.000 0.283 55 N C -0.377 175.133 175.510 0.001 0.000 1.385 55 N CA 1.232 54.281 53.050 -0.002 0.000 1.002 55 N CB -0.166 38.313 38.487 -0.013 0.000 1.423 55 N HN 0.572 nan 8.380 nan 0.000 0.488 56 T N 1.735 116.294 114.554 0.008 0.000 3.192 56 T HA 0.161 4.511 4.350 -0.000 0.000 0.295 56 T C -0.426 174.280 174.700 0.011 0.000 0.947 56 T CA -0.353 61.752 62.100 0.010 0.000 0.916 56 T CB -0.044 68.834 68.868 0.016 0.000 1.169 56 T HN 0.169 nan 8.240 nan 0.000 0.540 57 K N 2.515 122.921 120.400 0.010 0.000 2.130 57 K HA 0.626 4.946 4.320 -0.000 0.000 0.268 57 K C -0.489 176.115 176.600 0.007 0.000 0.983 57 K CA -0.317 55.977 56.287 0.012 0.000 0.893 57 K CB 1.587 34.096 32.500 0.016 0.000 1.066 57 K HN 0.364 nan 8.250 nan 0.000 0.450 58 S N 1.321 117.030 115.700 0.015 0.000 2.536 58 S HA 0.369 4.839 4.470 -0.000 0.000 0.246 58 S C -1.183 173.434 174.600 0.028 0.000 1.077 58 S CA -1.054 57.156 58.200 0.016 0.000 1.091 58 S CB 0.133 63.337 63.200 0.007 0.000 1.148 58 S HN 0.466 nan 8.310 nan 0.000 0.447 59 N N 1.807 120.541 118.700 0.056 0.000 2.442 59 N HA 0.750 5.490 4.740 -0.000 0.000 0.274 59 N C 0.923 176.472 175.510 0.065 0.000 1.002 59 N CA 0.710 53.807 53.050 0.079 0.000 0.910 59 N CB 1.617 40.178 38.487 0.124 0.000 1.244 59 N HN 1.070 nan 8.380 nan 0.000 0.492 60 G N 2.018 110.817 108.800 -0.001 0.000 2.634 60 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.318 60 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.318 60 G C 0.582 175.385 174.900 -0.162 0.000 1.207 60 G CA 0.232 45.279 45.100 -0.088 0.000 0.987 60 G HN 0.611 nan 8.290 nan 0.000 0.547 61 R N -0.242 120.046 120.500 -0.353 0.000 2.432 61 R HA 0.317 4.657 4.340 -0.000 0.000 0.260 61 R C -0.137 175.946 176.300 -0.362 0.000 0.935 61 R CA -0.181 55.709 56.100 -0.350 0.000 1.080 61 R CB 0.286 30.351 30.300 -0.392 0.000 1.155 61 R HN 0.397 nan 8.270 nan 0.000 0.531 62 Y N 0.121 120.347 120.300 -0.123 0.000 2.354 62 Y HA 0.339 4.889 4.550 -0.000 0.000 0.322 62 Y C 0.512 176.324 175.900 -0.148 0.000 1.253 62 Y CA -0.540 57.456 58.100 -0.173 0.000 1.272 62 Y CB 1.620 39.996 38.460 -0.139 0.000 1.255 62 Y HN -0.251 nan 8.280 nan 0.000 0.500 63 T N 1.464 116.010 114.554 -0.012 0.000 3.548 63 T HA 0.596 4.946 4.350 -0.000 0.000 0.329 63 T C -0.653 173.966 174.700 -0.135 0.000 0.960 63 T CA -0.835 61.239 62.100 -0.042 0.000 1.041 63 T CB 0.601 69.475 68.868 0.009 0.000 1.065 63 T HN 0.810 nan 8.240 nan 0.000 0.459 64 A N 2.484 125.219 122.820 -0.142 0.000 2.271 64 A HA 0.867 5.187 4.320 -0.000 0.000 0.288 64 A C 0.113 177.644 177.584 -0.089 0.000 1.094 64 A CA -0.455 51.460 52.037 -0.204 0.000 0.828 64 A CB 0.527 19.472 19.000 -0.093 0.000 1.091 64 A HN 0.685 nan 8.150 nan 0.000 0.493 65 T N 1.450 115.974 114.554 -0.049 0.000 3.293 65 T HA 0.403 4.753 4.350 -0.000 0.000 0.320 65 T C -1.228 173.505 174.700 0.055 0.000 0.995 65 T CA -0.264 61.833 62.100 -0.006 0.000 1.041 65 T CB 0.826 69.672 68.868 -0.037 0.000 1.058 65 T HN 0.603 nan 8.240 nan 0.000 0.453 66 L N 3.541 124.784 121.223 0.033 0.000 2.295 66 L HA 0.536 4.876 4.340 -0.000 0.000 0.285 66 L C 0.186 177.034 176.870 -0.037 0.000 1.035 66 L CA -0.389 54.460 54.840 0.014 0.000 0.806 66 L CB 0.994 43.042 42.059 -0.018 0.000 1.214 66 L HN 0.585 nan 8.230 nan 0.000 0.426 67 D N 3.291 123.654 120.400 -0.061 0.000 2.449 67 D HA 0.040 4.680 4.640 -0.000 0.000 0.236 67 D C 0.865 177.094 176.300 -0.117 0.000 1.149 67 D CA 0.699 54.645 54.000 -0.091 0.000 0.878 67 D CB 1.834 42.558 40.800 -0.126 0.000 1.198 67 D HN 0.801 nan 8.370 nan 0.000 0.446 68 A N 4.170 126.939 122.820 -0.086 0.000 1.837 68 A HA -0.253 4.067 4.320 -0.000 0.000 0.216 68 A C 1.691 179.212 177.584 -0.104 0.000 1.210 68 A CA 2.231 54.225 52.037 -0.071 0.000 0.632 68 A CB -0.685 18.290 19.000 -0.042 0.000 0.843 68 A HN 0.843 nan 8.150 nan 0.000 0.448 69 D N -1.332 119.009 120.400 -0.097 0.000 2.378 69 D HA -0.058 4.582 4.640 -0.000 0.000 0.222 69 D C -0.161 175.990 176.300 -0.249 0.000 0.980 69 D CA 1.339 55.280 54.000 -0.098 0.000 0.907 69 D CB -0.973 39.801 40.800 -0.044 0.000 0.899 69 D HN 0.309 nan 8.370 nan 0.000 0.527 70 T N 0.589 114.958 114.554 -0.308 0.000 3.102 70 T HA -0.160 4.190 4.350 -0.000 0.000 0.447 70 T C 0.843 175.259 174.700 -0.472 0.000 0.772 70 T CA 1.163 62.977 62.100 -0.477 0.000 2.328 70 T CB -1.233 67.106 68.868 -0.882 0.000 1.672 70 T HN 0.655 nan 8.240 nan 0.000 0.625 71 K N 0.199 120.390 120.400 -0.348 0.000 2.462 71 K HA 0.225 4.545 4.320 -0.000 0.000 0.201 71 K C 0.742 176.815 176.600 -0.878 0.000 1.268 71 K CA -0.287 55.701 56.287 -0.498 0.000 0.933 71 K CB 0.655 32.997 32.500 -0.263 0.000 1.162 71 K HN 0.668 nan 8.250 nan 0.000 0.527 72 Q N 0.611 120.150 119.800 -0.435 0.000 2.528 72 Q HA 0.614 4.954 4.340 -0.000 0.000 0.289 72 Q C -1.118 174.852 176.000 -0.050 0.000 1.091 72 Q CA -1.043 54.598 55.803 -0.271 0.000 0.797 72 Q CB 2.302 30.942 28.738 -0.163 0.000 1.466 72 Q HN 0.004 nan 8.270 nan 0.000 0.436 73 S N -0.107 115.651 115.700 0.096 0.000 2.625 73 S HA 0.794 5.264 4.470 -0.000 0.000 0.271 73 S C -1.802 172.989 174.600 0.318 0.000 1.161 73 S CA -0.019 58.321 58.200 0.233 0.000 0.820 73 S CB 1.943 65.377 63.200 0.391 0.000 1.137 73 S HN 1.008 nan 8.310 nan 0.000 0.470 74 S N 1.573 117.407 115.700 0.224 0.000 2.543 74 S HA 0.700 5.170 4.470 -0.000 0.000 0.271 74 S C -1.782 172.596 174.600 -0.371 0.000 1.148 74 S CA -0.729 57.467 58.200 -0.006 0.000 0.914 74 S CB 1.345 64.530 63.200 -0.025 0.000 1.096 74 S HN 0.804 nan 8.310 nan 0.000 0.471 75 L N 3.231 124.001 121.223 -0.756 0.000 2.294 75 L HA 0.626 4.966 4.340 -0.000 0.000 0.283 75 L C -0.739 175.876 176.870 -0.425 0.000 1.015 75 L CA -0.119 54.183 54.840 -0.895 0.000 0.831 75 L CB 0.943 42.047 42.059 -1.592 0.000 1.217 75 L HN 1.033 nan 8.230 nan 0.000 0.420 76 H N 4.902 123.768 119.070 -0.339 0.000 2.479 76 H HA 0.700 5.256 4.556 -0.000 0.000 0.335 76 H C -1.127 174.100 175.328 -0.168 0.000 1.142 76 H CA -0.506 55.412 56.048 -0.216 0.000 1.234 76 H CB 1.165 30.837 29.762 -0.151 0.000 1.503 76 H HN 0.588 nan 8.280 nan 0.000 0.510 77 I N 4.373 124.406 120.570 -0.895 0.000 2.468 77 I HA 0.181 4.351 4.170 -0.000 0.000 0.285 77 I C -0.248 175.432 176.117 -0.729 0.000 1.039 77 I CA -0.628 60.297 61.300 -0.624 0.000 1.074 77 I CB 2.012 39.820 38.000 -0.321 0.000 1.228 77 I HN 0.563 nan 8.210 nan 0.000 0.436 78 T N 4.154 118.409 114.554 -0.499 0.000 2.913 78 T HA 0.406 4.756 4.350 -0.000 0.000 0.287 78 T C 0.611 175.199 174.700 -0.187 0.000 1.008 78 T CA -0.053 61.890 62.100 -0.262 0.000 1.067 78 T CB 1.256 70.051 68.868 -0.121 0.000 0.996 78 T HN 0.834 nan 8.240 nan 0.000 0.513 79 A N 2.878 125.634 122.820 -0.107 0.000 1.852 79 A HA -0.078 4.242 4.320 -0.000 0.000 0.247 79 A C 0.984 178.512 177.584 -0.094 0.000 1.259 79 A CA 0.401 52.391 52.037 -0.078 0.000 0.749 79 A CB -1.948 17.014 19.000 -0.063 0.000 1.176 79 A HN 1.161 nan 8.150 nan 0.000 0.290 80 S N 1.141 116.792 115.700 -0.081 0.000 2.580 80 S HA 0.453 4.923 4.470 -0.000 0.000 0.261 80 S C 0.071 174.652 174.600 -0.031 0.000 1.366 80 S CA 0.487 58.650 58.200 -0.063 0.000 0.996 80 S CB 0.755 63.933 63.200 -0.037 0.000 0.902 80 S HN 0.916 nan 8.310 nan 0.000 0.566 81 Q N -0.207 119.589 119.800 -0.007 0.000 2.386 81 Q HA 0.285 4.625 4.340 -0.000 0.000 0.274 81 Q C 0.745 176.771 176.000 0.044 0.000 1.011 81 Q CA -0.600 55.211 55.803 0.013 0.000 0.867 81 Q CB 1.789 30.524 28.738 -0.006 0.000 1.409 81 Q HN 0.752 nan 8.270 nan 0.000 0.395 82 L N -0.955 120.302 121.223 0.056 0.000 2.270 82 L HA -0.198 4.142 4.340 -0.000 0.000 0.217 82 L C 1.478 178.391 176.870 0.072 0.000 1.107 82 L CA 2.068 56.953 54.840 0.076 0.000 0.772 82 L CB -0.843 41.267 42.059 0.086 0.000 0.902 82 L HN 0.569 nan 8.230 nan 0.000 0.439 83 S N -1.253 114.484 115.700 0.062 0.000 2.522 83 S HA -0.062 4.408 4.470 -0.000 0.000 0.227 83 S C 1.234 175.902 174.600 0.113 0.000 0.986 83 S CA 0.688 58.930 58.200 0.070 0.000 0.929 83 S CB -0.252 62.979 63.200 0.052 0.000 0.769 83 S HN 0.536 nan 8.310 nan 0.000 0.529 84 D N 2.233 122.714 120.400 0.135 0.000 2.301 84 D HA 0.049 4.689 4.640 -0.000 0.000 0.206 84 D C 0.620 177.080 176.300 0.267 0.000 0.979 84 D CA 0.516 54.672 54.000 0.260 0.000 0.874 84 D CB -0.176 40.757 40.800 0.221 0.000 0.968 84 D HN 0.563 nan 8.370 nan 0.000 0.510 85 S N 0.746 116.531 115.700 0.142 0.000 2.596 85 S HA 0.395 4.865 4.470 -0.000 0.000 0.298 85 S C 0.221 174.837 174.600 0.027 0.000 1.255 85 S CA -0.181 58.070 58.200 0.084 0.000 1.083 85 S CB 0.970 64.179 63.200 0.015 0.000 0.837 85 S HN 0.347 nan 8.310 nan 0.000 0.499 86 A N 2.715 125.519 122.820 -0.027 0.000 2.375 86 A HA 0.661 4.981 4.320 -0.000 0.000 0.299 86 A C -0.356 177.083 177.584 -0.243 0.000 1.044 86 A CA -0.449 51.481 52.037 -0.177 0.000 0.585 86 A CB -0.230 18.591 19.000 -0.299 0.000 1.438 86 A HN 1.890 nan 8.150 nan 0.000 0.574 87 S N 0.109 115.642 115.700 -0.278 0.000 2.422 87 S HA 0.689 5.159 4.470 -0.000 0.000 0.298 87 S C -1.246 173.194 174.600 -0.267 0.000 1.118 87 S CA -0.194 57.910 58.200 -0.160 0.000 1.083 87 S CB 0.075 63.239 63.200 -0.060 0.000 0.971 87 S HN 0.663 nan 8.310 nan 0.000 0.478 88 Y N 3.115 123.472 120.300 0.095 0.000 2.335 88 Y HA 0.553 5.103 4.550 0.000 0.000 0.339 88 Y C 0.248 176.272 175.900 0.206 0.000 0.987 88 Y CA -0.939 57.248 58.100 0.145 0.000 1.140 88 Y CB 0.932 39.468 38.460 0.127 0.000 1.173 88 Y HN 0.596 nan 8.280 nan 0.000 0.486 89 I N 2.936 123.700 120.570 0.323 0.000 2.562 89 I HA 0.368 4.538 4.170 -0.000 0.000 0.301 89 I C -0.693 175.468 176.117 0.074 0.000 1.003 89 I CA -0.894 60.538 61.300 0.219 0.000 1.127 89 I CB 1.695 39.825 38.000 0.217 0.000 1.304 89 I HN 0.561 nan 8.210 nan 0.000 0.446 90 c N 7.042 125.535 118.600 -0.178 0.000 2.281 90 c HA 0.746 5.316 4.570 -0.000 0.000 0.323 90 c C -0.338 173.495 174.090 -0.428 0.000 1.270 90 c CA -0.225 55.715 56.329 -0.648 0.000 1.559 90 c CB -0.276 41.624 42.510 -1.017 0.000 2.239 90 c HN 0.544 nan 8.230 nan 0.000 0.488 91 V N 7.315 126.943 119.914 -0.477 0.000 2.540 91 V HA 0.641 4.761 4.120 -0.000 0.000 0.302 91 V C 0.024 175.883 176.094 -0.392 0.000 1.035 91 V CA -0.394 61.624 62.300 -0.469 0.000 0.873 91 V CB 1.490 32.863 31.823 -0.750 0.000 0.992 91 V HN 0.765 nan 8.190 nan 0.000 0.428 92 V N 2.602 122.336 119.914 -0.301 0.000 3.177 92 V HA 0.913 5.033 4.120 -0.000 0.000 0.319 92 V C 0.045 176.057 176.094 -0.136 0.000 1.125 92 V CA -0.562 61.565 62.300 -0.288 0.000 1.029 92 V CB 2.163 33.700 31.823 -0.477 0.000 1.119 92 V HN 1.057 nan 8.190 nan 0.000 0.452 93 S N -0.958 114.664 115.700 -0.129 0.000 2.543 93 S HA 0.424 4.894 4.470 -0.000 0.000 0.271 93 S C -1.635 172.923 174.600 -0.071 0.000 1.148 93 S CA -0.943 57.244 58.200 -0.023 0.000 0.914 93 S CB 1.538 64.745 63.200 0.011 0.000 1.096 93 S HN 0.633 nan 8.310 nan 0.000 0.471 94 D N 3.016 123.385 120.400 -0.052 0.000 2.367 94 D HA 0.216 4.856 4.640 -0.000 0.000 0.255 94 D C 0.858 177.148 176.300 -0.016 0.000 1.300 94 D CA 0.066 54.014 54.000 -0.087 0.000 0.959 94 D CB 0.070 40.839 40.800 -0.051 0.000 1.064 94 D HN 0.665 nan 8.370 nan 0.000 0.509 95 R N 1.536 122.034 120.500 -0.003 0.000 2.640 95 R HA 0.040 4.380 4.340 -0.000 0.000 0.255 95 R C 0.166 176.486 176.300 0.034 0.000 0.882 95 R CA 0.759 56.885 56.100 0.044 0.000 1.082 95 R CB -0.206 30.147 30.300 0.089 0.000 0.883 95 R HN 0.517 nan 8.270 nan 0.000 0.421 96 G N 2.688 111.511 108.800 0.040 0.000 2.258 96 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.182 96 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.182 96 G C 0.265 175.185 174.900 0.034 0.000 1.790 96 G CA -0.175 44.944 45.100 0.032 0.000 1.128 96 G HN 0.901 nan 8.290 nan 0.000 0.606 97 S N 0.107 115.827 115.700 0.032 0.000 2.528 97 S HA -0.062 4.408 4.470 -0.000 0.000 0.244 97 S C 1.692 176.310 174.600 0.029 0.000 0.982 97 S CA 2.206 60.426 58.200 0.032 0.000 0.953 97 S CB 0.076 63.293 63.200 0.029 0.000 0.754 97 S HN 0.633 nan 8.310 nan 0.000 0.529 98 T N 0.361 114.931 114.554 0.026 0.000 3.058 98 T HA 0.394 4.744 4.350 -0.000 0.000 0.247 98 T C 0.563 175.277 174.700 0.024 0.000 0.987 98 T CA -0.080 62.034 62.100 0.023 0.000 1.062 98 T CB 0.025 68.903 68.868 0.017 0.000 1.048 98 T HN 0.240 nan 8.240 nan 0.000 0.468 99 L N 2.094 123.332 121.223 0.025 0.000 2.999 99 L HA 0.547 4.887 4.340 -0.000 0.000 0.263 99 L C -0.127 176.765 176.870 0.036 0.000 1.320 99 L CA -0.511 54.345 54.840 0.027 0.000 0.913 99 L CB 0.675 42.746 42.059 0.020 0.000 1.296 99 L HN 0.202 nan 8.230 nan 0.000 0.546 100 G N 0.550 109.378 108.800 0.046 0.000 2.644 100 G HA2 0.463 4.423 3.960 -0.000 0.000 0.300 100 G HA3 0.463 4.423 3.960 -0.000 0.000 0.300 100 G C -1.065 173.889 174.900 0.090 0.000 1.395 100 G CA -0.529 44.608 45.100 0.062 0.000 0.964 100 G HN 0.187 nan 8.290 nan 0.000 0.511 101 R N 2.076 122.660 120.500 0.139 0.000 2.459 101 R HA 0.555 4.895 4.340 -0.000 0.000 0.281 101 R C -0.515 175.938 176.300 0.256 0.000 1.050 101 R CA -0.645 55.548 56.100 0.154 0.000 1.055 101 R CB 0.606 30.978 30.300 0.119 0.000 1.045 101 R HN 0.292 nan 8.270 nan 0.000 0.495 102 L N 3.777 125.103 121.223 0.172 0.000 2.357 102 L HA 0.315 4.655 4.340 -0.000 0.000 0.273 102 L C -0.938 176.044 176.870 0.187 0.000 1.080 102 L CA -0.132 54.840 54.840 0.220 0.000 0.803 102 L CB 0.847 43.027 42.059 0.202 0.000 1.174 102 L HN 0.527 nan 8.230 nan 0.000 0.443 103 Y N 2.112 122.420 120.300 0.013 0.000 2.526 103 Y HA 0.447 4.997 4.550 0.000 0.000 0.328 103 Y C -0.593 175.330 175.900 0.038 0.000 0.995 103 Y CA -1.035 57.108 58.100 0.072 0.000 1.304 103 Y CB 0.394 38.846 38.460 -0.014 0.000 1.096 103 Y HN 0.253 nan 8.280 nan 0.000 0.499 104 F N 1.301 121.265 119.950 0.024 0.000 2.443 104 F HA 0.483 5.010 4.527 0.000 0.000 0.353 104 F C 1.309 177.119 175.800 0.016 0.000 1.101 104 F CA -0.562 57.444 58.000 0.010 0.000 1.226 104 F CB 0.586 39.575 39.000 -0.018 0.000 1.140 104 F HN 0.517 nan 8.300 nan 0.000 0.557 105 G N 2.621 111.502 108.800 0.136 0.000 2.588 105 G HA2 0.225 4.185 3.960 -0.000 0.000 0.278 105 G HA3 0.225 4.185 3.960 -0.000 0.000 0.278 105 G C 0.736 175.712 174.900 0.126 0.000 1.307 105 G CA -0.646 44.514 45.100 0.099 0.000 1.016 105 G HN 0.689 nan 8.290 nan 0.000 0.503 106 R N -0.581 119.976 120.500 0.095 0.000 2.276 106 R HA 0.286 4.626 4.340 -0.000 0.000 0.196 106 R C 1.214 177.568 176.300 0.090 0.000 0.961 106 R CA 0.681 56.831 56.100 0.083 0.000 1.024 106 R CB -0.033 30.305 30.300 0.063 0.000 0.940 106 R HN 0.961 nan 8.270 nan 0.000 0.480 107 G N 0.526 109.389 108.800 0.106 0.000 2.716 107 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.686 107 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.686 107 G C -0.585 174.390 174.900 0.125 0.000 1.337 107 G CA -0.794 44.383 45.100 0.129 0.000 0.829 107 G HN 0.086 nan 8.290 nan 0.000 0.599 108 T N 1.858 116.513 114.554 0.168 0.000 2.771 108 T HA 0.516 4.866 4.350 -0.000 0.000 0.281 108 T C 0.242 175.021 174.700 0.131 0.000 0.982 108 T CA -0.227 61.963 62.100 0.149 0.000 0.978 108 T CB 1.646 70.625 68.868 0.185 0.000 0.930 108 T HN 0.732 nan 8.240 nan 0.000 0.447 109 Q N 3.414 123.260 119.800 0.078 0.000 2.377 109 Q HA 0.475 4.815 4.340 -0.000 0.000 0.249 109 Q C -1.025 174.996 176.000 0.035 0.000 1.005 109 Q CA -0.638 55.191 55.803 0.043 0.000 0.912 109 Q CB 0.207 28.955 28.738 0.016 0.000 1.223 109 Q HN 0.577 nan 8.270 nan 0.000 0.459 110 L N 3.299 124.560 121.223 0.064 0.000 2.352 110 L HA 0.801 5.141 4.340 -0.000 0.000 0.269 110 L C -0.881 175.959 176.870 -0.050 0.000 1.034 110 L CA 0.151 55.017 54.840 0.043 0.000 0.806 110 L CB 2.192 44.358 42.059 0.178 0.000 1.244 110 L HN 0.629 nan 8.230 nan 0.000 0.447 111 T N 2.293 116.757 114.554 -0.150 0.000 2.933 111 T HA 0.562 4.912 4.350 -0.000 0.000 0.305 111 T C -1.184 173.336 174.700 -0.300 0.000 1.092 111 T CA -0.475 61.437 62.100 -0.313 0.000 1.008 111 T CB 1.696 70.177 68.868 -0.646 0.000 1.102 111 T HN 0.350 nan 8.240 nan 0.000 0.469 112 V N 2.178 121.969 119.914 -0.206 0.000 2.276 112 V HA 0.298 4.418 4.120 -0.000 0.000 0.268 112 V C -0.378 175.797 176.094 0.136 0.000 1.032 112 V CA -1.133 61.138 62.300 -0.048 0.000 0.810 112 V CB -0.093 31.750 31.823 0.034 0.000 1.060 112 V HN 0.849 nan 8.190 nan 0.000 0.446 113 W N 5.124 126.447 121.300 0.037 0.000 2.123 113 W HA 0.227 4.887 4.660 -0.000 0.000 0.351 113 W C -1.754 174.779 176.519 0.023 0.000 1.292 113 W CA -1.657 55.709 57.345 0.034 0.000 1.263 113 W CB 0.671 30.156 29.460 0.041 0.000 1.165 113 W HN 0.259 nan 8.180 nan 0.000 0.590 114 P HA 0.092 nan 4.420 nan 0.000 0.281 114 P C -1.246 176.113 177.300 0.099 0.000 1.249 114 P CA -0.122 63.052 63.100 0.124 0.000 0.810 114 P CB 1.144 32.864 31.700 0.034 0.000 1.008 115 D N 2.042 122.486 120.400 0.073 0.000 2.499 115 D HA 0.322 4.962 4.640 -0.000 0.000 0.225 115 D C 0.021 176.356 176.300 0.058 0.000 1.124 115 D CA -0.065 53.976 54.000 0.068 0.000 0.938 115 D CB -0.335 40.504 40.800 0.063 0.000 1.014 115 D HN 0.235 nan 8.370 nan 0.000 0.517 116 I N 2.115 122.717 120.570 0.053 0.000 2.322 116 I HA 0.032 4.202 4.170 -0.000 0.000 0.292 116 I C 1.471 177.630 176.117 0.070 0.000 1.060 116 I CA -0.185 61.156 61.300 0.069 0.000 1.309 116 I CB 1.082 39.116 38.000 0.056 0.000 1.415 116 I HN 0.234 nan 8.210 nan 0.000 0.492 117 Q N 4.925 124.769 119.800 0.073 0.000 2.245 117 Q HA 0.013 4.353 4.340 -0.000 0.000 0.201 117 Q C 0.015 176.044 176.000 0.049 0.000 0.955 117 Q CA 1.018 56.854 55.803 0.055 0.000 0.870 117 Q CB 0.151 28.917 28.738 0.047 0.000 0.945 117 Q HN 0.538 nan 8.270 nan 0.000 0.461 118 K N 1.574 122.008 120.400 0.058 0.000 2.646 118 K HA 0.286 4.606 4.320 -0.000 0.000 0.210 118 K C -2.419 174.215 176.600 0.057 0.000 1.020 118 K CA -1.214 55.097 56.287 0.040 0.000 1.040 118 K CB 1.666 34.170 32.500 0.007 0.000 1.253 118 K HN 0.027 nan 8.250 nan 0.000 0.532 119 P HA 0.122 nan 4.420 nan 0.000 0.296 119 P C -0.482 176.856 177.300 0.064 0.000 1.295 119 P CA 0.159 63.300 63.100 0.069 0.000 0.754 119 P CB 0.639 32.384 31.700 0.075 0.000 1.311 120 D N -1.273 119.174 120.400 0.078 0.000 3.471 120 D HA 0.049 4.689 4.640 -0.000 0.000 0.154 120 D C -2.762 173.607 176.300 0.115 0.000 1.114 120 D CA -0.490 53.560 54.000 0.084 0.000 1.772 120 D CB -0.243 40.595 40.800 0.065 0.000 0.836 120 D HN 0.124 nan 8.370 nan 0.000 0.846 121 P HA 0.369 nan 4.420 nan 0.000 0.267 121 P C -0.643 176.800 177.300 0.239 0.000 1.195 121 P CA 0.149 63.456 63.100 0.345 0.000 0.773 121 P CB 1.028 33.025 31.700 0.496 0.000 0.837 122 A N 1.454 124.449 122.820 0.292 0.000 2.590 122 A HA 0.485 4.805 4.320 -0.000 0.000 0.296 122 A C -1.552 175.842 177.584 -0.316 0.000 1.050 122 A CA -0.567 51.375 52.037 -0.158 0.000 0.697 122 A CB 0.985 19.765 19.000 -0.365 0.000 1.277 122 A HN 0.239 nan 8.150 nan 0.000 0.411 123 V N 2.238 121.800 119.914 -0.587 0.000 2.409 123 V HA 0.588 4.708 4.120 -0.000 0.000 0.291 123 V C -1.425 174.337 176.094 -0.553 0.000 1.020 123 V CA -0.316 61.679 62.300 -0.507 0.000 0.848 123 V CB 0.956 32.523 31.823 -0.428 0.000 0.990 123 V HN 0.718 nan 8.190 nan 0.000 0.430 124 Y N 2.477 122.755 120.300 -0.035 0.000 2.393 124 Y HA 0.536 5.086 4.550 -0.000 0.000 0.341 124 Y C 0.219 176.117 175.900 -0.003 0.000 0.988 124 Y CA -0.828 57.263 58.100 -0.014 0.000 1.078 124 Y CB 1.668 40.130 38.460 0.005 0.000 1.203 124 Y HN 0.575 nan 8.280 nan 0.000 0.453 125 Q N 3.660 123.557 119.800 0.162 0.000 2.274 125 Q HA 0.580 4.920 4.340 -0.000 0.000 0.256 125 Q C -1.568 174.502 176.000 0.117 0.000 0.927 125 Q CA -0.400 55.471 55.803 0.114 0.000 0.939 125 Q CB 0.732 29.513 28.738 0.072 0.000 1.201 125 Q HN 0.742 nan 8.270 nan 0.000 0.426 126 L N 3.440 124.734 121.223 0.118 0.000 2.334 126 L HA 0.642 4.982 4.340 -0.000 0.000 0.272 126 L C -0.036 176.881 176.870 0.079 0.000 1.020 126 L CA -1.014 53.877 54.840 0.086 0.000 0.812 126 L CB 1.741 43.848 42.059 0.080 0.000 1.264 126 L HN 0.622 nan 8.230 nan 0.000 0.439 127 R N 0.013 120.544 120.500 0.053 0.000 2.720 127 R HA 0.300 4.640 4.340 -0.000 0.000 0.272 127 R C -0.869 175.451 176.300 0.032 0.000 0.991 127 R CA -0.976 55.153 56.100 0.048 0.000 1.010 127 R CB 1.353 31.675 30.300 0.037 0.000 1.141 127 R HN 0.502 nan 8.270 nan 0.000 0.494 128 D N 0.553 120.970 120.400 0.029 0.000 2.389 128 D HA -0.037 4.603 4.640 -0.000 0.000 0.247 128 D C 0.946 177.249 176.300 0.006 0.000 1.128 128 D CA 0.206 54.213 54.000 0.013 0.000 0.884 128 D CB 1.309 42.117 40.800 0.014 0.000 1.194 128 D HN 0.593 nan 8.370 nan 0.000 0.441 129 S N 3.803 119.501 115.700 -0.003 0.000 2.370 129 S HA -0.152 4.318 4.470 -0.000 0.000 0.226 129 S C 0.904 175.503 174.600 -0.003 0.000 1.033 129 S CA 0.880 59.077 58.200 -0.005 0.000 1.011 129 S CB 0.051 63.244 63.200 -0.011 0.000 0.852 129 S HN 0.425 nan 8.310 nan 0.000 0.457 130 K N 2.758 123.156 120.400 -0.003 0.000 2.211 130 K HA 0.307 4.627 4.320 -0.000 0.000 0.275 130 K C -0.306 176.297 176.600 0.004 0.000 1.024 130 K CA -0.148 56.138 56.287 -0.001 0.000 0.887 130 K CB 1.361 33.858 32.500 -0.005 0.000 1.084 130 K HN 0.498 nan 8.250 nan 0.000 0.463 131 S N 1.862 117.566 115.700 0.007 0.000 2.885 131 S HA -0.016 4.454 4.470 -0.000 0.000 0.334 131 S C 0.052 174.660 174.600 0.014 0.000 1.224 131 S CA -0.283 57.924 58.200 0.012 0.000 1.080 131 S CB -0.241 62.965 63.200 0.011 0.000 0.801 131 S HN 0.633 nan 8.310 nan 0.000 0.510 132 S N 1.019 116.731 115.700 0.020 0.000 2.672 132 S HA 0.497 4.967 4.470 -0.000 0.000 0.271 132 S C -0.946 173.675 174.600 0.036 0.000 1.171 132 S CA -0.939 57.276 58.200 0.025 0.000 0.817 132 S CB 1.175 64.388 63.200 0.022 0.000 1.150 132 S HN 0.532 nan 8.310 nan 0.000 0.478 133 D N 0.467 120.892 120.400 0.042 0.000 2.402 133 D HA 0.272 4.912 4.640 -0.000 0.000 0.216 133 D C -0.371 175.974 176.300 0.076 0.000 1.128 133 D CA 0.067 54.100 54.000 0.055 0.000 0.833 133 D CB 0.405 41.235 40.800 0.050 0.000 0.971 133 D HN 0.388 nan 8.370 nan 0.000 0.503 134 K N 0.568 121.012 120.400 0.074 0.000 2.166 134 K HA 0.572 4.892 4.320 -0.000 0.000 0.245 134 K C 0.188 176.857 176.600 0.116 0.000 0.967 134 K CA -0.554 55.792 56.287 0.098 0.000 0.863 134 K CB 2.112 34.658 32.500 0.076 0.000 1.107 134 K HN -0.044 nan 8.250 nan 0.000 0.436 135 S N -1.017 114.791 115.700 0.179 0.000 2.672 135 S HA 0.670 5.140 4.470 -0.000 0.000 0.271 135 S C -1.014 173.775 174.600 0.316 0.000 1.171 135 S CA -0.921 57.400 58.200 0.201 0.000 0.817 135 S CB 1.085 64.403 63.200 0.197 0.000 1.150 135 S HN 0.450 nan 8.310 nan 0.000 0.478 136 V N -2.571 117.522 119.914 0.300 0.000 3.007 136 V HA 0.866 4.986 4.120 -0.000 0.000 0.311 136 V C -0.617 175.684 176.094 0.344 0.000 1.120 136 V CA -0.875 61.671 62.300 0.410 0.000 0.980 136 V CB 0.861 32.860 31.823 0.292 0.000 1.033 136 V HN 1.214 nan 8.190 nan 0.000 0.429 137 c N 3.691 122.537 118.600 0.410 0.000 2.411 137 c HA 0.858 5.428 4.570 -0.000 0.000 0.330 137 c C -0.343 173.869 174.090 0.204 0.000 1.224 137 c CA -0.390 56.078 56.329 0.232 0.000 1.770 137 c CB 0.780 43.382 42.510 0.154 0.000 2.297 137 c HN 0.940 nan 8.230 nan 0.000 0.507 138 L N 3.914 125.174 121.223 0.063 0.000 2.376 138 L HA 0.668 5.008 4.340 -0.000 0.000 0.275 138 L C -1.075 175.749 176.870 -0.076 0.000 0.987 138 L CA -0.285 54.589 54.840 0.057 0.000 0.828 138 L CB 0.890 43.049 42.059 0.167 0.000 1.249 138 L HN 0.610 nan 8.230 nan 0.000 0.409 139 F N 4.607 124.307 119.950 -0.416 0.000 2.410 139 F HA 0.815 5.342 4.527 -0.000 0.000 0.349 139 F C -0.416 175.416 175.800 0.054 0.000 1.117 139 F CA -0.461 57.355 58.000 -0.307 0.000 1.104 139 F CB 1.072 39.794 39.000 -0.464 0.000 1.122 139 F HN 0.660 nan 8.300 nan 0.000 0.483 140 T N 3.453 118.043 114.554 0.061 0.000 2.812 140 T HA 0.291 4.641 4.350 -0.000 0.000 0.294 140 T C -1.302 173.126 174.700 -0.452 0.000 1.159 140 T CA -0.889 60.977 62.100 -0.390 0.000 1.008 140 T CB 1.503 70.332 68.868 -0.065 0.000 1.289 140 T HN 0.480 nan 8.240 nan 0.000 0.514 141 D N 1.067 121.126 120.400 -0.568 0.000 2.735 141 D HA -0.136 4.504 4.640 -0.000 0.000 0.235 141 D C -0.605 175.550 176.300 -0.241 0.000 1.175 141 D CA 0.858 54.677 54.000 -0.303 0.000 0.683 141 D CB -1.353 39.448 40.800 0.003 0.000 1.008 141 D HN 0.443 nan 8.370 nan 0.000 0.416 142 F N -0.809 119.014 119.950 -0.211 0.000 2.522 142 F HA 0.527 5.054 4.527 -0.000 0.000 0.324 142 F C 0.349 176.063 175.800 -0.142 0.000 1.077 142 F CA -2.252 55.643 58.000 -0.175 0.000 0.944 142 F CB 0.607 39.381 39.000 -0.377 0.000 1.175 142 F HN -0.245 nan 8.300 nan 0.000 0.468 143 D N -0.060 120.465 120.400 0.208 0.000 2.423 143 D HA 0.128 4.768 4.640 -0.000 0.000 0.238 143 D C 0.856 177.210 176.300 0.088 0.000 1.142 143 D CA -0.192 53.873 54.000 0.110 0.000 0.884 143 D CB 0.886 41.735 40.800 0.082 0.000 1.199 143 D HN 0.520 nan 8.370 nan 0.000 0.438 144 S N 0.954 116.643 115.700 -0.018 0.000 2.387 144 S HA -0.277 4.193 4.470 -0.000 0.000 0.230 144 S C 1.681 176.168 174.600 -0.187 0.000 1.035 144 S CA 1.262 59.330 58.200 -0.220 0.000 1.014 144 S CB -0.386 62.661 63.200 -0.256 0.000 0.836 144 S HN 0.593 nan 8.310 nan 0.000 0.466 145 Q N 0.660 120.441 119.800 -0.031 0.000 2.308 145 Q HA -0.070 4.270 4.340 -0.000 0.000 0.209 145 Q C 0.315 176.300 176.000 -0.025 0.000 0.985 145 Q CA 0.731 56.542 55.803 0.014 0.000 0.881 145 Q CB -0.542 28.224 28.738 0.047 0.000 0.917 145 Q HN 0.440 nan 8.270 nan 0.000 0.443 146 T N 1.950 116.460 114.554 -0.072 0.000 2.919 146 T HA 0.111 4.461 4.350 -0.000 0.000 0.302 146 T C 0.068 174.652 174.700 -0.193 0.000 1.031 146 T CA -0.248 61.774 62.100 -0.130 0.000 1.127 146 T CB 0.457 69.188 68.868 -0.229 0.000 0.952 146 T HN 0.125 nan 8.240 nan 0.000 0.540 147 N N 1.480 120.103 118.700 -0.129 0.000 2.361 147 N HA 0.358 5.098 4.740 -0.000 0.000 0.302 147 N C -0.957 174.484 175.510 -0.116 0.000 1.074 147 N CA -0.537 52.453 53.050 -0.101 0.000 0.850 147 N CB 1.962 40.432 38.487 -0.028 0.000 1.228 147 N HN 0.246 nan 8.380 nan 0.000 0.491 148 V N 1.954 121.803 119.914 -0.108 0.000 2.304 148 V HA 0.092 4.212 4.120 -0.000 0.000 0.262 148 V C 0.550 176.599 176.094 -0.075 0.000 1.061 148 V CA -0.683 61.568 62.300 -0.083 0.000 0.872 148 V CB -0.070 31.717 31.823 -0.059 0.000 1.077 148 V HN 0.734 nan 8.190 nan 0.000 0.480 149 S N 4.792 120.441 115.700 -0.085 0.000 2.560 149 S HA 0.252 4.722 4.470 -0.000 0.000 0.284 149 S C -0.164 174.352 174.600 -0.140 0.000 1.327 149 S CA -0.571 57.572 58.200 -0.094 0.000 1.055 149 S CB 0.429 63.576 63.200 -0.087 0.000 0.868 149 S HN 0.734 nan 8.310 nan 0.000 0.506 150 Q N 1.883 121.617 119.800 -0.110 0.000 2.243 150 Q HA 0.306 4.646 4.340 -0.000 0.000 0.252 150 Q C 1.549 177.464 176.000 -0.142 0.000 0.909 150 Q CA -0.166 55.562 55.803 -0.125 0.000 0.922 150 Q CB 1.432 30.123 28.738 -0.078 0.000 1.215 150 Q HN 0.973 nan 8.270 nan 0.000 0.427 151 S N 3.605 119.196 115.700 -0.183 0.000 2.427 151 S HA -0.399 4.071 4.470 -0.000 0.000 0.261 151 S C 0.724 175.239 174.600 -0.142 0.000 1.091 151 S CA 2.037 60.126 58.200 -0.185 0.000 1.251 151 S CB -0.361 62.692 63.200 -0.244 0.000 1.160 151 S HN 0.882 nan 8.310 nan 0.000 0.436 152 K N 0.078 120.398 120.400 -0.132 0.000 3.547 152 K HA -0.132 4.188 4.320 -0.000 0.000 0.309 152 K C -1.328 175.205 176.600 -0.112 0.000 1.324 152 K CA 1.305 57.530 56.287 -0.102 0.000 0.988 152 K CB -1.642 30.811 32.500 -0.079 0.000 1.261 152 K HN 0.643 nan 8.250 nan 0.000 0.444 153 D N 0.662 120.973 120.400 -0.149 0.000 2.472 153 D HA 0.087 4.727 4.640 -0.000 0.000 0.234 153 D C 0.789 176.954 176.300 -0.225 0.000 1.088 153 D CA 0.140 54.048 54.000 -0.153 0.000 0.882 153 D CB 1.626 42.344 40.800 -0.136 0.000 1.037 153 D HN 0.045 nan 8.370 nan 0.000 0.520 154 S N 2.562 118.152 115.700 -0.183 0.000 2.465 154 S HA -0.282 4.188 4.470 -0.000 0.000 0.263 154 S C 1.036 175.438 174.600 -0.330 0.000 1.135 154 S CA 1.757 59.836 58.200 -0.201 0.000 1.118 154 S CB 0.011 63.140 63.200 -0.119 0.000 0.994 154 S HN 0.388 nan 8.310 nan 0.000 0.455 155 D N 0.016 120.218 120.400 -0.329 0.000 2.350 155 D HA 0.192 4.832 4.640 -0.000 0.000 0.213 155 D C 0.255 176.149 176.300 -0.677 0.000 1.031 155 D CA 0.189 53.947 54.000 -0.403 0.000 0.861 155 D CB 0.223 40.893 40.800 -0.216 0.000 0.926 155 D HN 0.307 nan 8.370 nan 0.000 0.520 156 V N 1.069 120.567 119.914 -0.694 0.000 2.547 156 V HA 0.269 4.389 4.120 -0.000 0.000 0.299 156 V C -0.819 174.691 176.094 -0.974 0.000 1.040 156 V CA -0.767 61.110 62.300 -0.705 0.000 0.913 156 V CB 1.297 32.925 31.823 -0.324 0.000 0.992 156 V HN -0.052 nan 8.190 nan 0.000 0.449 157 Y N 4.162 124.062 120.300 -0.667 0.000 2.364 157 Y HA 0.735 5.285 4.550 -0.000 0.000 0.340 157 Y C -0.053 175.352 175.900 -0.824 0.000 0.975 157 Y CA -0.852 56.728 58.100 -0.866 0.000 1.089 157 Y CB 1.650 39.236 38.460 -1.455 0.000 1.192 157 Y HN 0.393 nan 8.280 nan 0.000 0.454 158 I N 3.139 123.496 120.570 -0.356 0.000 2.512 158 I HA 0.291 4.461 4.170 -0.000 0.000 0.287 158 I C -0.445 175.633 176.117 -0.065 0.000 1.069 158 I CA -0.876 60.287 61.300 -0.229 0.000 1.056 158 I CB 2.308 40.107 38.000 -0.335 0.000 1.229 158 I HN 0.626 nan 8.210 nan 0.000 0.429 159 T N 0.646 115.267 114.554 0.112 0.000 2.904 159 T HA 0.302 4.652 4.350 -0.000 0.000 0.290 159 T C -0.029 174.747 174.700 0.127 0.000 1.018 159 T CA -0.839 61.363 62.100 0.170 0.000 1.075 159 T CB 1.271 70.312 68.868 0.289 0.000 0.986 159 T HN 0.369 nan 8.240 nan 0.000 0.523 160 D N 1.385 121.850 120.400 0.109 0.000 2.360 160 D HA 0.117 4.757 4.640 -0.000 0.000 0.242 160 D C 0.581 176.957 176.300 0.127 0.000 1.184 160 D CA -0.278 53.778 54.000 0.092 0.000 0.930 160 D CB 0.766 41.624 40.800 0.096 0.000 1.161 160 D HN 0.714 nan 8.370 nan 0.000 0.447 161 K N -0.521 119.937 120.400 0.098 0.000 2.436 161 K HA 0.203 4.523 4.320 -0.000 0.000 0.275 161 K C -0.651 176.002 176.600 0.089 0.000 0.999 161 K CA 0.082 56.447 56.287 0.130 0.000 0.980 161 K CB 0.443 32.987 32.500 0.073 0.000 0.919 161 K HN 0.119 nan 8.250 nan 0.000 0.484 162 T N 2.058 116.662 114.554 0.082 0.000 2.921 162 T HA 0.238 4.588 4.350 -0.000 0.000 0.297 162 T C -1.369 173.323 174.700 -0.014 0.000 1.013 162 T CA -0.881 61.252 62.100 0.055 0.000 0.990 162 T CB 1.778 70.691 68.868 0.075 0.000 1.023 162 T HN 0.532 nan 8.240 nan 0.000 0.447 163 V N 5.126 125.031 119.914 -0.017 0.000 2.472 163 V HA 0.829 4.949 4.120 -0.000 0.000 0.290 163 V C -1.259 174.793 176.094 -0.070 0.000 1.037 163 V CA -0.801 61.452 62.300 -0.079 0.000 0.908 163 V CB 0.889 32.677 31.823 -0.058 0.000 0.985 163 V HN 0.745 nan 8.190 nan 0.000 0.454 164 L N 3.668 124.811 121.223 -0.134 0.000 2.354 164 L HA 0.852 5.192 4.340 -0.000 0.000 0.269 164 L C -0.842 175.925 176.870 -0.172 0.000 1.005 164 L CA -0.594 54.176 54.840 -0.116 0.000 0.819 164 L CB 1.649 43.646 42.059 -0.103 0.000 1.311 164 L HN 0.573 nan 8.230 nan 0.000 0.423 165 D N 2.541 122.873 120.400 -0.113 0.000 2.391 165 D HA 0.545 5.185 4.640 -0.000 0.000 0.245 165 D C -0.959 175.302 176.300 -0.065 0.000 1.069 165 D CA -0.289 53.643 54.000 -0.114 0.000 0.831 165 D CB 1.425 42.188 40.800 -0.062 0.000 1.204 165 D HN 0.689 nan 8.370 nan 0.000 0.503 166 M N 4.378 123.948 119.600 -0.051 0.000 2.754 166 M HA 0.307 4.787 4.480 -0.000 0.000 0.327 166 M C 1.373 177.700 176.300 0.045 0.000 1.288 166 M CA -0.455 54.858 55.300 0.023 0.000 1.324 166 M CB 0.929 33.586 32.600 0.094 0.000 1.169 166 M HN 0.317 nan 8.290 nan 0.000 0.494 167 R N 0.457 120.972 120.500 0.023 0.000 2.112 167 R HA -0.195 4.145 4.340 -0.000 0.000 0.242 167 R C 2.339 178.660 176.300 0.035 0.000 1.137 167 R CA 2.215 58.331 56.100 0.026 0.000 0.944 167 R CB -0.757 29.552 30.300 0.015 0.000 0.857 167 R HN 0.744 nan 8.270 nan 0.000 0.435 168 S N 0.822 116.540 115.700 0.031 0.000 2.400 168 S HA -0.228 4.242 4.470 -0.000 0.000 0.234 168 S C 1.821 176.443 174.600 0.037 0.000 1.049 168 S CA 1.851 60.068 58.200 0.028 0.000 1.039 168 S CB -0.279 62.936 63.200 0.025 0.000 0.856 168 S HN 0.336 nan 8.310 nan 0.000 0.465 169 M N 0.854 120.490 119.600 0.060 0.000 2.333 169 M HA 0.265 4.745 4.480 -0.000 0.000 0.257 169 M C 0.219 176.578 176.300 0.098 0.000 1.078 169 M CA 0.186 55.528 55.300 0.070 0.000 1.005 169 M CB 0.144 32.795 32.600 0.085 0.000 1.444 169 M HN 0.154 nan 8.290 nan 0.000 0.496 170 D N 1.704 122.160 120.400 0.093 0.000 2.708 170 D HA -0.230 4.410 4.640 -0.000 0.000 0.236 170 D C -1.346 175.059 176.300 0.176 0.000 1.146 170 D CA 0.695 54.751 54.000 0.094 0.000 0.662 170 D CB -0.570 40.268 40.800 0.063 0.000 1.059 170 D HN 0.279 nan 8.370 nan 0.000 0.428 171 F N 1.059 121.002 119.950 -0.012 0.000 2.532 171 F HA 0.592 5.119 4.527 -0.000 0.000 0.321 171 F C -0.779 175.008 175.800 -0.022 0.000 1.089 171 F CA -0.829 57.160 58.000 -0.018 0.000 0.926 171 F CB 1.318 40.304 39.000 -0.024 0.000 1.168 171 F HN -0.155 nan 8.300 nan 0.000 0.459 172 K N 4.015 124.067 120.400 -0.579 0.000 2.471 172 K HA 0.594 4.914 4.320 -0.000 0.000 0.252 172 K C -1.411 174.629 176.600 -0.932 0.000 0.938 172 K CA -0.787 55.123 56.287 -0.628 0.000 0.796 172 K CB 2.059 34.421 32.500 -0.229 0.000 1.161 172 K HN 0.668 nan 8.250 nan 0.000 0.425 173 S N 1.823 117.011 115.700 -0.853 0.000 2.547 173 S HA 0.463 4.933 4.470 -0.000 0.000 0.281 173 S C -0.568 173.764 174.600 -0.447 0.000 1.118 173 S CA -1.111 56.704 58.200 -0.643 0.000 0.947 173 S CB 1.268 64.083 63.200 -0.641 0.000 1.053 173 S HN 0.444 nan 8.310 nan 0.000 0.482 174 N N 1.566 119.958 118.700 -0.512 0.000 2.413 174 N HA 0.728 5.468 4.740 -0.000 0.000 0.266 174 N C -0.583 174.498 175.510 -0.714 0.000 1.238 174 N CA -0.362 52.377 53.050 -0.517 0.000 0.972 174 N CB 1.347 39.547 38.487 -0.479 0.000 1.210 174 N HN 1.026 nan 8.380 nan 0.000 0.547 175 S N -2.233 113.245 115.700 -0.370 0.000 2.658 175 S HA 0.590 5.060 4.470 -0.000 0.000 0.312 175 S C -1.544 173.180 174.600 0.206 0.000 1.006 175 S CA -1.190 56.905 58.200 -0.175 0.000 0.855 175 S CB 0.325 63.442 63.200 -0.139 0.000 1.053 175 S HN 0.759 nan 8.310 nan 0.000 0.455 176 A N 2.275 125.347 122.820 0.419 0.000 2.350 176 A HA 0.932 5.252 4.320 -0.000 0.000 0.324 176 A C -0.426 177.564 177.584 0.677 0.000 1.118 176 A CA -0.874 51.495 52.037 0.553 0.000 0.783 176 A CB 1.440 20.873 19.000 0.721 0.000 1.236 176 A HN 1.313 nan 8.150 nan 0.000 0.457 177 V N 0.028 120.327 119.914 0.643 0.000 3.019 177 V HA 0.957 5.077 4.120 -0.000 0.000 0.317 177 V C 0.378 176.954 176.094 0.803 0.000 1.094 177 V CA 0.030 62.743 62.300 0.688 0.000 1.000 177 V CB 1.701 33.830 31.823 0.511 0.000 1.060 177 V HN 1.667 nan 8.190 nan 0.000 0.443 178 A N 1.349 124.696 122.820 0.879 0.000 2.608 178 A HA 0.927 5.247 4.320 -0.000 0.000 0.292 178 A C -2.034 176.086 177.584 0.892 0.000 1.066 178 A CA -0.493 51.944 52.037 0.666 0.000 0.676 178 A CB 1.583 20.892 19.000 0.515 0.000 1.277 178 A HN 1.742 nan 8.150 nan 0.000 0.413 179 W N -0.427 121.064 121.300 0.318 0.000 3.161 179 W HA 0.774 5.434 4.660 -0.000 0.000 0.314 179 W C -0.567 175.802 176.519 -0.251 0.000 1.245 179 W CA 0.022 57.440 57.345 0.123 0.000 1.191 179 W CB 0.566 30.109 29.460 0.138 0.000 1.392 179 W HN 1.159 nan 8.180 nan 0.000 0.568 180 S N -0.305 115.032 115.700 -0.605 0.000 2.998 180 S HA 0.490 4.960 4.470 -0.000 0.000 0.323 180 S C -1.103 173.371 174.600 -0.210 0.000 1.141 180 S CA -0.792 57.046 58.200 -0.604 0.000 0.873 180 S CB 0.905 63.411 63.200 -1.157 0.000 1.315 180 S HN 0.515 nan 8.310 nan 0.000 0.637 181 N N 1.455 120.060 118.700 -0.158 0.000 2.761 181 N HA 0.406 5.146 4.740 -0.000 0.000 0.317 181 N C -0.364 175.136 175.510 -0.017 0.000 1.546 181 N CA -0.326 52.711 53.050 -0.022 0.000 1.015 181 N CB 0.409 38.906 38.487 0.018 0.000 1.343 181 N HN 0.510 nan 8.380 nan 0.000 0.504 182 K N -0.505 119.886 120.400 -0.015 0.000 1.279 182 K HA -0.310 4.010 4.320 -0.000 0.000 0.731 182 K C 0.010 176.661 176.600 0.084 0.000 1.968 182 K CA 0.917 57.249 56.287 0.074 0.000 1.135 182 K CB -0.988 31.555 32.500 0.070 0.000 2.074 182 K HN 0.364 nan 8.250 nan 0.000 0.473 183 S N -0.876 114.881 115.700 0.096 0.000 3.987 183 S HA -0.205 4.265 4.470 -0.000 0.000 0.627 183 S C -0.857 173.816 174.600 0.121 0.000 2.101 183 S CA 0.841 59.092 58.200 0.084 0.000 4.035 183 S CB -0.915 62.316 63.200 0.052 0.000 0.223 183 S HN 0.735 nan 8.310 nan 0.000 0.734 184 D N 2.014 122.477 120.400 0.106 0.000 2.736 184 D HA 0.373 5.013 4.640 -0.000 0.000 0.228 184 D C -0.713 175.717 176.300 0.218 0.000 1.077 184 D CA 0.666 54.735 54.000 0.115 0.000 1.096 184 D CB -0.810 40.034 40.800 0.074 0.000 1.138 184 D HN 0.218 nan 8.370 nan 0.000 0.461 185 F N 0.992 120.955 119.950 0.023 0.000 2.547 185 F HA 0.537 5.064 4.527 0.000 0.000 0.316 185 F C -1.120 174.706 175.800 0.042 0.000 1.121 185 F CA -1.131 56.890 58.000 0.034 0.000 0.911 185 F CB 1.755 40.786 39.000 0.053 0.000 1.179 185 F HN 0.064 nan 8.300 nan 0.000 0.443 186 A N 3.342 125.830 122.820 -0.553 0.000 2.577 186 A HA 0.420 4.740 4.320 -0.000 0.000 0.297 186 A C 0.030 177.308 177.584 -0.511 0.000 1.060 186 A CA -0.548 51.240 52.037 -0.415 0.000 0.697 186 A CB 0.437 19.334 19.000 -0.172 0.000 1.281 186 A HN 0.856 nan 8.150 nan 0.000 0.402 187 c N 1.202 119.582 118.600 -0.367 0.000 2.413 187 c HA 0.062 4.632 4.570 -0.000 0.000 0.292 187 c C 2.788 176.769 174.090 -0.181 0.000 1.435 187 c CA 1.616 57.793 56.329 -0.253 0.000 1.791 187 c CB -1.751 40.664 42.510 -0.158 0.000 1.784 187 c HN 0.945 nan 8.230 nan 0.000 0.548 188 A N 1.695 124.416 122.820 -0.165 0.000 1.854 188 A HA -0.111 4.209 4.320 -0.000 0.000 0.214 188 A C 2.038 179.562 177.584 -0.099 0.000 1.192 188 A CA 1.460 53.424 52.037 -0.122 0.000 0.611 188 A CB -0.501 18.441 19.000 -0.097 0.000 0.832 188 A HN 0.627 nan 8.150 nan 0.000 0.442 189 N N 0.790 119.429 118.700 -0.101 0.000 2.244 189 N HA 0.017 4.757 4.740 -0.000 0.000 0.183 189 N C 1.065 176.554 175.510 -0.035 0.000 1.016 189 N CA 0.925 53.937 53.050 -0.063 0.000 0.866 189 N CB -0.652 37.805 38.487 -0.051 0.000 0.980 189 N HN 0.484 nan 8.380 nan 0.000 0.430 190 A N 0.385 123.179 122.820 -0.043 0.000 2.429 190 A HA 0.234 4.554 4.320 -0.000 0.000 0.242 190 A C -0.042 177.669 177.584 0.212 0.000 1.088 190 A CA -0.254 51.835 52.037 0.087 0.000 0.784 190 A CB -0.437 18.643 19.000 0.134 0.000 1.038 190 A HN 0.290 nan 8.150 nan 0.000 0.501 191 F N -1.072 118.848 119.950 -0.049 0.000 3.067 191 F HA -0.191 4.336 4.527 -0.000 0.000 0.279 191 F C 0.236 175.961 175.800 -0.126 0.000 0.945 191 F CA 1.246 59.201 58.000 -0.074 0.000 0.948 191 F CB -1.682 37.248 39.000 -0.118 0.000 0.898 191 F HN 0.570 nan 8.300 nan 0.000 0.746 192 N N 2.310 121.012 118.700 0.005 0.000 2.678 192 N HA 0.263 5.003 4.740 -0.000 0.000 0.231 192 N C -0.032 175.453 175.510 -0.042 0.000 1.038 192 N CA -0.337 52.696 53.050 -0.029 0.000 0.932 192 N CB 0.272 38.740 38.487 -0.032 0.000 1.176 192 N HN 0.195 nan 8.380 nan 0.000 0.511 193 N N 0.000 118.676 118.700 -0.041 0.000 1.763 193 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 193 N CA 0.000 53.027 53.050 -0.038 0.000 0.885 193 N CB 0.000 38.467 38.487 -0.033 0.000 1.341 193 N HN 0.000 nan 8.380 nan 0.000 0.667