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 1fzw_1_A DATA FIRST_RESID 2 DATA SEQUENCE KRKGIILAGG SGTRLHPATL AISKQLLPVY DKPMIYYPLS TLMLAGIREI DATA SEQUENCE LIISTPQDTP RFQQLLGDGS NWGLDLQYAV QPSPDGLAQA FLIGESFIGN DATA SEQUENCE DLSALVLGDN LYYGHDFHEL LGSASQRQTG ASVFAYHVLD PERYGVVEFD DATA SEQUENCE QGGKAISLEE KPLEPKSNYA VTGLYFYDQQ VVDIARDLKP SPRGELEITD DATA SEQUENCE VNRAYLERGQ LSVEIMGRGY AWLDTGTHDS LLEAGQFIAT LENRQGLKVA DATA SEQUENCE CPEEIAYRQK WIDAAQLEKL AAPLAKNGYG QYLKRLLTET VY 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.606 176.600 0.010 0.000 0.988 2 K CA 0.000 56.288 56.287 0.001 0.000 0.838 2 K CB 0.000 32.486 32.500 -0.022 0.000 1.064 3 R N 2.465 122.984 120.500 0.032 0.000 2.740 3 R HA 0.435 4.775 4.340 -0.000 0.000 0.282 3 R C -1.088 175.238 176.300 0.044 0.000 0.969 3 R CA -0.863 55.269 56.100 0.052 0.000 0.918 3 R CB 1.666 32.030 30.300 0.106 0.000 1.175 3 R HN 0.711 nan 8.270 nan 0.000 0.464 4 K N 0.842 121.262 120.400 0.033 0.000 2.110 4 K HA 0.444 4.764 4.320 -0.000 0.000 0.263 4 K C -0.294 176.412 176.600 0.176 0.000 0.975 4 K CA -0.602 55.713 56.287 0.047 0.000 0.895 4 K CB 1.984 34.386 32.500 -0.164 0.000 1.060 4 K HN 0.732 nan 8.250 nan 0.000 0.448 5 G N 1.824 110.776 108.800 0.254 0.000 2.453 5 G HA2 0.697 4.657 3.960 -0.000 0.000 0.323 5 G HA3 0.697 4.657 3.960 -0.000 0.000 0.323 5 G C -0.823 174.174 174.900 0.162 0.000 1.198 5 G CA -0.660 44.542 45.100 0.169 0.000 0.959 5 G HN 0.473 nan 8.290 nan 0.000 0.482 6 I N 1.027 121.627 120.570 0.050 0.000 2.533 6 I HA 0.376 4.546 4.170 -0.000 0.000 0.290 6 I C -0.842 175.230 176.117 -0.074 0.000 1.056 6 I CA -0.680 60.578 61.300 -0.070 0.000 1.057 6 I CB 2.473 40.412 38.000 -0.102 0.000 1.240 6 I HN 0.197 nan 8.210 nan 0.000 0.423 7 I N 6.311 126.806 120.570 -0.125 0.000 2.355 7 I HA 0.268 4.438 4.170 -0.000 0.000 0.288 7 I C -0.742 175.299 176.117 -0.126 0.000 0.999 7 I CA -0.724 60.522 61.300 -0.089 0.000 1.163 7 I CB 1.915 39.860 38.000 -0.092 0.000 1.316 7 I HN 0.311 nan 8.210 nan 0.000 0.454 8 L N 7.438 128.619 121.223 -0.070 0.000 2.259 8 L HA 0.578 4.918 4.340 -0.000 0.000 0.288 8 L C 0.375 177.223 176.870 -0.036 0.000 1.051 8 L CA 0.102 54.901 54.840 -0.068 0.000 0.824 8 L CB 0.911 42.944 42.059 -0.044 0.000 1.206 8 L HN 0.686 nan 8.230 nan 0.000 0.429 9 A N 4.167 126.938 122.820 -0.081 0.000 3.041 9 A HA 0.744 5.064 4.320 -0.000 0.000 0.307 9 A C 0.493 178.110 177.584 0.055 0.000 1.116 9 A CA 0.154 52.163 52.037 -0.047 0.000 1.001 9 A CB -0.461 18.340 19.000 -0.331 0.000 1.112 9 A HN 0.778 nan 8.150 nan 0.000 0.556 10 G N -0.670 108.165 108.800 0.059 0.000 3.099 10 G HA2 0.727 4.687 3.960 -0.000 0.000 0.151 10 G HA3 0.727 4.687 3.960 -0.000 0.000 0.151 10 G C 0.594 175.544 174.900 0.083 0.000 1.265 10 G CA -0.191 44.960 45.100 0.086 0.000 0.981 10 G HN 1.761 nan 8.290 nan 0.000 0.601 11 G N -1.610 107.227 108.800 0.062 0.000 2.829 11 G HA2 0.120 4.080 3.960 -0.000 0.000 0.628 11 G HA3 0.120 4.080 3.960 -0.000 0.000 0.628 11 G C 1.101 176.032 174.900 0.051 0.000 1.412 11 G CA 0.772 45.900 45.100 0.046 0.000 0.864 11 G HN 1.725 nan 8.290 nan 0.000 0.544 12 S N -0.687 115.028 115.700 0.025 0.000 2.348 12 S HA 0.361 4.830 4.470 -0.000 0.000 0.219 12 S C 2.417 177.028 174.600 0.019 0.000 1.033 12 S CA 1.515 59.725 58.200 0.016 0.000 0.974 12 S CB -0.332 62.842 63.200 -0.042 0.000 0.868 12 S HN 2.901 nan 8.310 nan 0.000 0.459 13 G N 1.067 109.857 108.800 -0.016 0.000 2.256 13 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.272 13 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.272 13 G C 0.476 175.316 174.900 -0.099 0.000 1.076 13 G CA 0.524 45.613 45.100 -0.019 0.000 0.882 13 G HN 0.508 nan 8.290 nan 0.000 0.497 14 T N 0.123 114.539 114.554 -0.230 0.000 2.833 14 T HA -0.072 4.278 4.350 -0.000 0.000 0.269 14 T C 2.445 176.990 174.700 -0.259 0.000 1.054 14 T CA 1.383 63.211 62.100 -0.452 0.000 1.135 14 T CB -0.140 68.519 68.868 -0.349 0.000 0.869 14 T HN 0.600 nan 8.240 nan 0.000 0.466 15 R N 0.804 121.193 120.500 -0.184 0.000 2.249 15 R HA 0.049 4.389 4.340 -0.000 0.000 0.230 15 R C 1.466 177.579 176.300 -0.312 0.000 1.121 15 R CA 0.766 56.746 56.100 -0.200 0.000 0.997 15 R CB -0.405 29.777 30.300 -0.196 0.000 0.867 15 R HN 0.409 nan 8.270 nan 0.000 0.465 16 L N 0.201 121.325 121.223 -0.163 0.000 2.769 16 L HA 0.170 4.510 4.340 -0.000 0.000 0.240 16 L C -0.092 177.002 176.870 0.374 0.000 1.163 16 L CA -0.330 54.504 54.840 -0.010 0.000 0.962 16 L CB -0.114 41.975 42.059 0.051 0.000 1.258 16 L HN 0.055 nan 8.230 nan 0.000 0.513 17 H N 1.458 120.598 119.070 0.116 0.000 2.707 17 H HA 0.129 4.685 4.556 -0.000 0.000 0.359 17 H C -1.385 174.042 175.328 0.164 0.000 1.113 17 H CA -1.775 54.341 56.048 0.114 0.000 1.422 17 H CB 0.685 30.483 29.762 0.059 0.000 1.443 17 H HN -0.082 nan 8.280 nan 0.000 0.591 18 P HA 0.172 nan 4.420 nan 0.000 0.263 18 P C 0.541 177.826 177.300 -0.024 0.000 1.448 18 P CA 0.204 63.289 63.100 -0.025 0.000 0.983 18 P CB 0.193 31.861 31.700 -0.053 0.000 1.481 19 A N 1.254 124.119 122.820 0.075 0.000 1.902 19 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 19 A C 2.074 179.686 177.584 0.047 0.000 1.181 19 A CA 2.417 54.482 52.037 0.047 0.000 0.623 19 A CB -1.698 17.356 19.000 0.089 0.000 0.818 19 A HN 0.371 nan 8.150 nan 0.000 0.443 20 T N -2.246 112.370 114.554 0.103 0.000 3.129 20 T HA 0.247 4.597 4.350 -0.000 0.000 0.251 20 T C 1.551 176.247 174.700 -0.007 0.000 1.117 20 T CA 0.468 62.617 62.100 0.080 0.000 1.034 20 T CB -0.317 68.645 68.868 0.157 0.000 0.968 20 T HN 0.261 nan 8.240 nan 0.000 0.526 21 L N 0.478 121.609 121.223 -0.154 0.000 2.081 21 L HA -0.111 4.228 4.340 -0.000 0.000 0.212 21 L C 3.074 179.887 176.870 -0.096 0.000 1.080 21 L CA 1.573 56.276 54.840 -0.228 0.000 0.754 21 L CB -0.602 41.282 42.059 -0.292 0.000 0.893 21 L HN 0.465 nan 8.230 nan 0.000 0.433 22 A N -0.701 122.078 122.820 -0.067 0.000 1.832 22 A HA 0.012 4.332 4.320 -0.000 0.000 0.214 22 A C 1.018 178.580 177.584 -0.037 0.000 1.204 22 A CA 0.995 53.003 52.037 -0.047 0.000 0.606 22 A CB -0.110 18.866 19.000 -0.040 0.000 0.849 22 A HN 0.248 nan 8.150 nan 0.000 0.445 23 I N -1.207 119.349 120.570 -0.023 0.000 2.647 23 I HA 0.402 4.571 4.170 -0.000 0.000 0.295 23 I C 0.250 176.368 176.117 0.002 0.000 1.078 23 I CA -0.423 60.861 61.300 -0.026 0.000 1.048 23 I CB 2.162 40.142 38.000 -0.035 0.000 1.239 23 I HN 0.169 nan 8.210 nan 0.000 0.421 24 S N 5.714 121.409 115.700 -0.009 0.000 2.558 24 S HA 0.042 4.512 4.470 -0.000 0.000 0.288 24 S C 1.369 176.008 174.600 0.065 0.000 1.318 24 S CA 0.502 58.724 58.200 0.037 0.000 1.056 24 S CB 0.536 63.752 63.200 0.026 0.000 0.853 24 S HN 0.835 nan 8.310 nan 0.000 0.505 25 K N 2.914 123.371 120.400 0.096 0.000 2.089 25 K HA -0.240 4.079 4.320 -0.000 0.000 0.210 25 K C 1.567 178.243 176.600 0.127 0.000 1.048 25 K CA 2.215 58.561 56.287 0.097 0.000 0.926 25 K CB -0.282 32.269 32.500 0.085 0.000 0.714 25 K HN 0.750 nan 8.250 nan 0.000 0.448 26 Q N 0.314 120.235 119.800 0.203 0.000 2.472 26 Q HA 0.078 4.418 4.340 -0.000 0.000 0.208 26 Q C 1.558 177.741 176.000 0.306 0.000 0.958 26 Q CA 0.567 56.547 55.803 0.295 0.000 0.932 26 Q CB 0.225 29.205 28.738 0.403 0.000 1.007 26 Q HN 0.364 nan 8.270 nan 0.000 0.508 27 L N -0.683 120.629 121.223 0.148 0.000 2.513 27 L HA 0.171 4.510 4.340 -0.000 0.000 0.222 27 L C 0.325 177.218 176.870 0.038 0.000 1.096 27 L CA -0.147 54.715 54.840 0.038 0.000 0.857 27 L CB 0.166 42.149 42.059 -0.127 0.000 1.026 27 L HN 0.190 nan 8.230 nan 0.000 0.469 28 L N 1.489 122.744 121.223 0.054 0.000 2.483 28 L HA 0.120 4.460 4.340 -0.000 0.000 0.276 28 L C -2.070 174.829 176.870 0.049 0.000 1.213 28 L CA -1.545 53.319 54.840 0.039 0.000 0.843 28 L CB 0.006 42.093 42.059 0.047 0.000 1.107 28 L HN -0.156 nan 8.230 nan 0.000 0.487 29 P HA 0.190 nan 4.420 nan 0.000 0.282 29 P C -0.973 176.364 177.300 0.061 0.000 1.259 29 P CA -0.413 62.711 63.100 0.039 0.000 0.826 29 P CB 1.331 33.026 31.700 -0.009 0.000 1.064 30 V N 4.462 124.441 119.914 0.109 0.000 2.293 30 V HA 0.173 4.293 4.120 -0.000 0.000 0.275 30 V C 0.505 176.726 176.094 0.210 0.000 1.021 30 V CA 0.087 62.427 62.300 0.066 0.000 0.815 30 V CB -0.658 31.054 31.823 -0.185 0.000 1.025 30 V HN 0.712 nan 8.190 nan 0.000 0.448 31 Y N 4.603 124.925 120.300 0.036 0.000 2.782 31 Y HA -0.434 4.116 4.550 -0.000 0.000 0.474 31 Y C 1.399 177.328 175.900 0.049 0.000 1.124 31 Y CA 2.535 60.662 58.100 0.045 0.000 2.806 31 Y CB -0.902 37.592 38.460 0.057 0.000 1.130 31 Y HN 0.739 nan 8.280 nan 0.000 0.610 32 D N 1.252 121.555 120.400 -0.162 0.000 2.469 32 D HA 0.214 4.854 4.640 -0.000 0.000 0.213 32 D C -0.032 176.201 176.300 -0.111 0.000 1.135 32 D CA 0.577 54.407 54.000 -0.283 0.000 0.834 32 D CB 0.168 40.754 40.800 -0.357 0.000 1.009 32 D HN 0.697 nan 8.370 nan 0.000 0.507 33 K N -0.664 119.714 120.400 -0.037 0.000 2.536 33 K HA 0.558 4.878 4.320 -0.000 0.000 0.269 33 K C -3.440 173.056 176.600 -0.172 0.000 0.965 33 K CA -1.936 54.206 56.287 -0.242 0.000 0.860 33 K CB 1.854 34.197 32.500 -0.261 0.000 1.423 33 K HN -0.365 nan 8.250 nan 0.000 0.438 34 P HA -0.039 nan 4.420 nan 0.000 0.266 34 P C 0.531 177.932 177.300 0.169 0.000 1.195 34 P CA -0.255 62.779 63.100 -0.111 0.000 0.768 34 P CB 0.413 32.024 31.700 -0.148 0.000 0.838 35 M N 4.617 124.377 119.600 0.265 0.000 2.144 35 M HA -0.162 4.318 4.480 -0.000 0.000 0.260 35 M C 1.543 178.136 176.300 0.487 0.000 1.067 35 M CA 1.849 57.367 55.300 0.363 0.000 1.095 35 M CB -1.084 31.637 32.600 0.201 0.000 1.365 35 M HN 0.346 nan 8.290 nan 0.000 0.406 36 I N -0.563 120.275 120.570 0.446 0.000 2.567 36 I HA -0.288 3.882 4.170 -0.000 0.000 0.257 36 I C 1.299 177.718 176.117 0.504 0.000 1.184 36 I CA 0.981 62.545 61.300 0.439 0.000 1.451 36 I CB -0.220 38.049 38.000 0.448 0.000 1.089 36 I HN 0.298 nan 8.210 nan 0.000 0.441 37 Y N 0.184 120.644 120.300 0.267 0.000 2.256 37 Y HA -0.265 4.284 4.550 -0.000 0.000 0.288 37 Y C 2.171 178.099 175.900 0.047 0.000 1.155 37 Y CA 1.162 59.337 58.100 0.125 0.000 1.203 37 Y CB -1.267 37.178 38.460 -0.025 0.000 0.980 37 Y HN 0.250 nan 8.280 nan 0.000 0.530 38 Y N 0.020 120.527 120.300 0.345 0.000 2.109 38 Y HA -0.152 4.398 4.550 -0.000 0.000 0.285 38 Y C 0.047 176.114 175.900 0.278 0.000 1.131 38 Y CA 1.494 59.761 58.100 0.279 0.000 1.121 38 Y CB -2.135 36.459 38.460 0.223 0.000 0.987 38 Y HN 0.063 nan 8.280 nan 0.000 0.495 39 P HA -0.162 nan 4.420 nan 0.000 0.217 39 P C 1.822 179.265 177.300 0.239 0.000 1.150 39 P CA 1.232 64.519 63.100 0.311 0.000 0.832 39 P CB -0.009 31.838 31.700 0.245 0.000 0.787 40 L N 1.194 122.549 121.223 0.221 0.000 2.012 40 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 40 L C 2.687 179.662 176.870 0.176 0.000 1.073 40 L CA 2.649 57.595 54.840 0.176 0.000 0.748 40 L CB -1.624 40.540 42.059 0.174 0.000 0.891 40 L HN 0.046 nan 8.230 nan 0.000 0.431 41 S N -2.343 113.459 115.700 0.170 0.000 2.370 41 S HA -0.233 4.237 4.470 -0.000 0.000 0.226 41 S C 1.917 176.640 174.600 0.205 0.000 1.033 41 S CA 1.695 59.986 58.200 0.153 0.000 1.011 41 S CB -1.309 61.955 63.200 0.106 0.000 0.852 41 S HN 0.559 nan 8.310 nan 0.000 0.457 42 T N 3.732 118.447 114.554 0.269 0.000 2.597 42 T HA -0.102 4.248 4.350 -0.000 0.000 0.267 42 T C 1.760 176.537 174.700 0.129 0.000 1.053 42 T CA 1.967 64.222 62.100 0.257 0.000 1.165 42 T CB -0.866 68.206 68.868 0.340 0.000 0.863 42 T HN 0.384 nan 8.240 nan 0.000 0.427 43 L N 0.221 121.524 121.223 0.133 0.000 2.021 43 L HA -0.205 4.135 4.340 -0.000 0.000 0.215 43 L C 2.767 179.746 176.870 0.183 0.000 1.074 43 L CA 1.700 56.613 54.840 0.121 0.000 0.760 43 L CB -0.716 41.408 42.059 0.108 0.000 0.889 43 L HN 0.340 nan 8.230 nan 0.000 0.433 44 M N -0.652 119.087 119.600 0.232 0.000 2.159 44 M HA -0.206 4.274 4.480 -0.000 0.000 0.263 44 M C 2.216 178.654 176.300 0.229 0.000 1.063 44 M CA 1.666 57.180 55.300 0.357 0.000 1.110 44 M CB -0.399 32.401 32.600 0.334 0.000 1.374 44 M HN 0.227 nan 8.290 nan 0.000 0.411 45 L N -0.296 121.013 121.223 0.143 0.000 2.217 45 L HA -0.037 4.303 4.340 -0.000 0.000 0.211 45 L C 2.577 179.446 176.870 -0.001 0.000 1.107 45 L CA 0.509 55.424 54.840 0.126 0.000 0.783 45 L CB -0.664 41.457 42.059 0.103 0.000 0.919 45 L HN 0.265 nan 8.230 nan 0.000 0.442 46 A N -0.214 122.609 122.820 0.006 0.000 2.235 46 A HA 0.251 4.571 4.320 -0.000 0.000 0.208 46 A C 1.722 179.352 177.584 0.077 0.000 1.172 46 A CA 0.773 52.806 52.037 -0.006 0.000 0.786 46 A CB -0.532 18.553 19.000 0.142 0.000 0.804 46 A HN 0.510 nan 8.150 nan 0.000 0.479 47 G N -1.091 107.827 108.800 0.196 0.000 2.132 47 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.228 47 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.228 47 G C -0.024 175.075 174.900 0.332 0.000 1.000 47 G CA 0.198 45.500 45.100 0.337 0.000 0.693 47 G HN 0.454 nan 8.290 nan 0.000 0.515 48 I N -0.283 120.463 120.570 0.293 0.000 2.336 48 I HA 0.455 4.625 4.170 -0.000 0.000 0.292 48 I C 1.384 177.528 176.117 0.046 0.000 0.991 48 I CA -0.821 60.565 61.300 0.143 0.000 1.227 48 I CB 1.485 39.568 38.000 0.139 0.000 1.366 48 I HN 0.083 nan 8.210 nan 0.000 0.466 49 R N 2.897 123.313 120.500 -0.140 0.000 2.369 49 R HA 0.153 4.493 4.340 -0.000 0.000 0.210 49 R C 0.226 176.456 176.300 -0.117 0.000 0.881 49 R CA -0.051 55.869 56.100 -0.301 0.000 1.031 49 R CB 0.622 30.537 30.300 -0.642 0.000 1.184 49 R HN 0.536 nan 8.270 nan 0.000 0.581 50 E N 1.803 121.988 120.200 -0.026 0.000 2.092 50 E HA 0.347 4.697 4.350 -0.000 0.000 0.271 50 E C -1.125 175.618 176.600 0.237 0.000 0.919 50 E CA -0.242 56.208 56.400 0.083 0.000 0.760 50 E CB 0.697 30.425 29.700 0.047 0.000 1.106 50 E HN 0.049 nan 8.360 nan 0.000 0.408 51 I N 4.486 125.145 120.570 0.149 0.000 2.582 51 I HA 0.271 4.441 4.170 -0.000 0.000 0.292 51 I C -1.124 174.764 176.117 -0.382 0.000 1.066 51 I CA -1.101 60.211 61.300 0.020 0.000 1.053 51 I CB 1.962 39.939 38.000 -0.038 0.000 1.241 51 I HN 0.471 nan 8.210 nan 0.000 0.421 52 L N 7.240 128.020 121.223 -0.738 0.000 2.287 52 L HA 0.590 4.930 4.340 -0.000 0.000 0.287 52 L C -0.955 175.584 176.870 -0.552 0.000 1.022 52 L CA 0.026 54.272 54.840 -0.991 0.000 0.814 52 L CB 1.035 42.135 42.059 -1.598 0.000 1.217 52 L HN 0.403 nan 8.230 nan 0.000 0.420 53 I N 6.511 126.760 120.570 -0.536 0.000 2.312 53 I HA 0.353 4.523 4.170 -0.000 0.000 0.290 53 I C -0.371 175.612 176.117 -0.224 0.000 1.008 53 I CA 0.060 61.135 61.300 -0.375 0.000 1.226 53 I CB 0.944 38.714 38.000 -0.384 0.000 1.371 53 I HN 0.483 nan 8.210 nan 0.000 0.468 54 I N 5.686 126.137 120.570 -0.199 0.000 2.354 54 I HA 0.445 4.615 4.170 -0.000 0.000 0.292 54 I C 0.179 176.249 176.117 -0.077 0.000 0.989 54 I CA 0.081 61.313 61.300 -0.113 0.000 1.188 54 I CB 1.636 39.560 38.000 -0.127 0.000 1.342 54 I HN 0.541 nan 8.210 nan 0.000 0.457 55 S N 2.936 118.645 115.700 0.014 0.000 2.790 55 S HA 0.518 4.988 4.470 -0.000 0.000 0.292 55 S C -0.390 174.273 174.600 0.105 0.000 1.197 55 S CA -0.500 57.755 58.200 0.091 0.000 0.851 55 S CB 1.614 64.967 63.200 0.255 0.000 1.217 55 S HN 0.708 nan 8.310 nan 0.000 0.526 56 T N 0.886 115.521 114.554 0.134 0.000 2.813 56 T HA 0.349 4.699 4.350 -0.000 0.000 0.297 56 T C -2.106 172.643 174.700 0.081 0.000 1.036 56 T CA -0.906 61.248 62.100 0.091 0.000 1.044 56 T CB 0.144 69.064 68.868 0.085 0.000 0.993 56 T HN 0.331 nan 8.240 nan 0.000 0.535 57 P HA -0.147 nan 4.420 nan 0.000 0.218 57 P C 1.841 179.161 177.300 0.034 0.000 1.148 57 P CA 1.033 64.157 63.100 0.040 0.000 0.822 57 P CB -0.007 31.709 31.700 0.027 0.000 0.784 58 Q N -0.739 119.081 119.800 0.034 0.000 2.163 58 Q HA -0.080 4.260 4.340 -0.000 0.000 0.198 58 Q C 1.099 177.104 176.000 0.008 0.000 0.954 58 Q CA 1.400 57.212 55.803 0.015 0.000 0.851 58 Q CB -1.124 27.621 28.738 0.012 0.000 0.928 58 Q HN 0.240 nan 8.270 nan 0.000 0.459 59 D N 1.125 121.551 120.400 0.043 0.000 2.213 59 D HA -0.013 4.627 4.640 -0.000 0.000 0.205 59 D C 1.698 178.056 176.300 0.097 0.000 0.961 59 D CA 1.213 55.224 54.000 0.018 0.000 0.853 59 D CB -0.087 40.766 40.800 0.088 0.000 0.967 59 D HN 0.220 nan 8.370 nan 0.000 0.496 60 T N 1.815 116.471 114.554 0.170 0.000 2.653 60 T HA -0.145 4.205 4.350 -0.000 0.000 0.268 60 T C -0.896 173.830 174.700 0.042 0.000 1.035 60 T CA 1.526 63.742 62.100 0.194 0.000 1.154 60 T CB -1.095 67.851 68.868 0.131 0.000 0.862 60 T HN 0.188 nan 8.240 nan 0.000 0.441 61 P HA -0.013 nan 4.420 nan 0.000 0.220 61 P C 1.340 178.566 177.300 -0.123 0.000 1.148 61 P CA 1.072 64.109 63.100 -0.105 0.000 0.803 61 P CB -0.051 31.605 31.700 -0.074 0.000 0.782 62 R N -1.561 118.867 120.500 -0.119 0.000 2.062 62 R HA -0.006 4.334 4.340 -0.000 0.000 0.229 62 R C 2.261 178.460 176.300 -0.169 0.000 1.128 62 R CA 1.116 57.110 56.100 -0.176 0.000 0.960 62 R CB -0.990 29.152 30.300 -0.262 0.000 0.855 62 R HN 0.193 nan 8.270 nan 0.000 0.432 63 F N 1.397 121.332 119.950 -0.025 0.000 2.095 63 F HA -0.283 4.244 4.527 -0.000 0.000 0.298 63 F C 2.859 178.613 175.800 -0.077 0.000 1.104 63 F CA 1.535 59.560 58.000 0.041 0.000 1.232 63 F CB -0.228 38.866 39.000 0.158 0.000 0.987 63 F HN 0.108 nan 8.300 nan 0.000 0.475 64 Q N 0.251 119.917 119.800 -0.223 0.000 2.096 64 Q HA -0.303 4.036 4.340 -0.000 0.000 0.204 64 Q C 2.310 178.174 176.000 -0.227 0.000 0.982 64 Q CA 1.938 57.373 55.803 -0.612 0.000 0.850 64 Q CB -0.250 28.007 28.738 -0.801 0.000 0.901 64 Q HN 0.505 nan 8.270 nan 0.000 0.422 65 Q N -0.204 119.508 119.800 -0.148 0.000 2.050 65 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 65 Q C 2.083 178.056 176.000 -0.045 0.000 0.980 65 Q CA 1.477 57.226 55.803 -0.089 0.000 0.840 65 Q CB -0.137 28.552 28.738 -0.083 0.000 0.898 65 Q HN 0.432 nan 8.270 nan 0.000 0.424 66 L N 0.112 121.334 121.223 -0.002 0.000 2.027 66 L HA -0.093 4.247 4.340 -0.000 0.000 0.206 66 L C 1.813 178.714 176.870 0.053 0.000 1.074 66 L CA 1.701 56.576 54.840 0.059 0.000 0.745 66 L CB -0.064 42.076 42.059 0.135 0.000 0.898 66 L HN 0.315 nan 8.230 nan 0.000 0.433 67 L N -1.561 119.699 121.223 0.061 0.000 2.638 67 L HA 0.425 4.764 4.340 -0.000 0.000 0.232 67 L C 1.269 178.061 176.870 -0.129 0.000 1.099 67 L CA 0.115 54.918 54.840 -0.062 0.000 0.883 67 L CB -0.538 41.575 42.059 0.090 0.000 1.136 67 L HN 0.407 nan 8.230 nan 0.000 0.492 68 G N 2.098 110.883 108.800 -0.025 0.000 2.641 68 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.254 68 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.254 68 G C 0.269 175.212 174.900 0.072 0.000 1.315 68 G CA 0.305 45.387 45.100 -0.029 0.000 0.907 68 G HN 0.488 nan 8.290 nan 0.000 0.572 69 D N 0.102 120.516 120.400 0.023 0.000 2.363 69 D HA 0.341 4.981 4.640 -0.000 0.000 0.226 69 D C 1.908 178.194 176.300 -0.024 0.000 1.020 69 D CA 1.461 55.488 54.000 0.045 0.000 0.892 69 D CB -0.401 40.418 40.800 0.032 0.000 0.900 69 D HN 2.248 nan 8.370 nan 0.000 0.531 70 G N 0.168 108.907 108.800 -0.102 0.000 2.225 70 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.254 70 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.254 70 G C 1.339 176.199 174.900 -0.066 0.000 0.988 70 G CA 1.036 46.059 45.100 -0.129 0.000 0.625 70 G HN 0.676 nan 8.290 nan 0.000 0.527 71 S N 0.888 116.558 115.700 -0.051 0.000 2.387 71 S HA -0.216 4.254 4.470 -0.000 0.000 0.230 71 S C 1.937 176.553 174.600 0.027 0.000 1.035 71 S CA 1.806 60.004 58.200 -0.004 0.000 1.014 71 S CB -0.399 62.797 63.200 -0.005 0.000 0.836 71 S HN 0.493 nan 8.310 nan 0.000 0.466 72 N N 0.437 119.110 118.700 -0.046 0.000 2.289 72 N HA -0.050 4.690 4.740 -0.000 0.000 0.184 72 N C 0.362 176.059 175.510 0.311 0.000 1.016 72 N CA 1.109 54.177 53.050 0.031 0.000 0.872 72 N CB -0.350 38.054 38.487 -0.138 0.000 0.973 72 N HN 0.655 nan 8.380 nan 0.000 0.433 73 W N -0.240 121.108 121.300 0.081 0.000 2.991 73 W HA 0.471 5.131 4.660 -0.000 0.000 0.391 73 W C 1.080 177.695 176.519 0.160 0.000 1.054 73 W CA -0.323 57.092 57.345 0.117 0.000 1.856 73 W CB -0.776 28.742 29.460 0.097 0.000 1.132 73 W HN 0.058 nan 8.180 nan 0.000 0.601 74 G N 1.005 109.979 108.800 0.290 0.000 2.143 74 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.248 74 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.248 74 G C -0.020 174.881 174.900 0.001 0.000 0.991 74 G CA 0.256 45.453 45.100 0.163 0.000 0.689 74 G HN 0.194 nan 8.290 nan 0.000 0.522 75 L N -0.754 120.501 121.223 0.053 0.000 2.298 75 L HA 0.749 5.089 4.340 -0.000 0.000 0.268 75 L C -0.330 176.519 176.870 -0.035 0.000 1.010 75 L CA -1.082 53.742 54.840 -0.027 0.000 0.812 75 L CB 1.532 43.634 42.059 0.071 0.000 1.331 75 L HN 0.063 nan 8.230 nan 0.000 0.450 76 D N 1.614 121.986 120.400 -0.046 0.000 2.446 76 D HA 0.384 5.023 4.640 -0.000 0.000 0.251 76 D C -1.140 175.142 176.300 -0.029 0.000 1.137 76 D CA -0.196 53.790 54.000 -0.024 0.000 0.890 76 D CB 0.638 41.431 40.800 -0.011 0.000 1.071 76 D HN 0.244 nan 8.370 nan 0.000 0.528 77 L N 2.965 124.142 121.223 -0.076 0.000 2.295 77 L HA 0.486 4.826 4.340 -0.000 0.000 0.285 77 L C 0.370 177.081 176.870 -0.265 0.000 1.035 77 L CA -0.592 54.120 54.840 -0.214 0.000 0.806 77 L CB 1.637 43.580 42.059 -0.194 0.000 1.214 77 L HN 0.296 nan 8.230 nan 0.000 0.426 78 Q N 2.182 121.697 119.800 -0.475 0.000 2.587 78 Q HA 0.607 4.947 4.340 -0.000 0.000 0.293 78 Q C -1.862 173.678 176.000 -0.766 0.000 1.083 78 Q CA -0.826 54.744 55.803 -0.387 0.000 0.792 78 Q CB 3.079 31.706 28.738 -0.184 0.000 1.484 78 Q HN 0.347 nan 8.270 nan 0.000 0.446 79 Y N -0.707 119.515 120.300 -0.129 0.000 2.504 79 Y HA 0.770 5.320 4.550 -0.000 0.000 0.344 79 Y C -0.647 175.196 175.900 -0.095 0.000 1.023 79 Y CA -0.864 57.169 58.100 -0.112 0.000 1.020 79 Y CB 2.382 40.815 38.460 -0.047 0.000 1.282 79 Y HN 0.705 nan 8.280 nan 0.000 0.454 80 A N 1.356 124.198 122.820 0.037 0.000 2.556 80 A HA 0.884 5.204 4.320 -0.000 0.000 0.294 80 A C -1.833 175.767 177.584 0.027 0.000 1.091 80 A CA -0.808 51.238 52.037 0.015 0.000 0.704 80 A CB 1.333 20.309 19.000 -0.039 0.000 1.300 80 A HN 0.454 nan 8.150 nan 0.000 0.406 81 V N 1.056 120.986 119.914 0.026 0.000 2.547 81 V HA 0.484 4.604 4.120 -0.000 0.000 0.299 81 V C 0.068 176.170 176.094 0.014 0.000 1.040 81 V CA -0.433 61.885 62.300 0.030 0.000 0.913 81 V CB 1.573 33.416 31.823 0.034 0.000 0.992 81 V HN 0.898 nan 8.190 nan 0.000 0.449 82 Q N 5.069 124.879 119.800 0.016 0.000 2.372 82 Q HA 0.334 4.673 4.340 -0.000 0.000 0.259 82 Q C -1.960 174.051 176.000 0.018 0.000 0.993 82 Q CA -1.742 54.066 55.803 0.009 0.000 0.854 82 Q CB 2.059 30.797 28.738 0.001 0.000 1.231 82 Q HN 0.466 nan 8.270 nan 0.000 0.462 83 P HA -0.103 nan 4.420 nan 0.000 0.218 83 P C -0.313 176.998 177.300 0.017 0.000 1.148 83 P CA 0.811 63.922 63.100 0.017 0.000 0.822 83 P CB 0.356 32.064 31.700 0.013 0.000 0.784 84 S N -2.200 113.509 115.700 0.015 0.000 2.537 84 S HA 0.425 4.895 4.470 -0.000 0.000 0.270 84 S C -2.974 171.634 174.600 0.013 0.000 1.142 84 S CA -1.743 56.465 58.200 0.015 0.000 0.870 84 S CB 1.112 64.319 63.200 0.011 0.000 1.112 84 S HN -0.248 nan 8.310 nan 0.000 0.466 85 P HA 0.257 nan 4.420 nan 0.000 0.244 85 P C -0.653 176.652 177.300 0.008 0.000 1.723 85 P CA 0.049 63.156 63.100 0.012 0.000 1.110 85 P CB -0.474 31.233 31.700 0.013 0.000 1.972 86 D N 1.286 121.690 120.400 0.007 0.000 2.325 86 D HA 0.300 4.940 4.640 -0.000 0.000 0.225 86 D C 1.172 177.476 176.300 0.006 0.000 1.096 86 D CA 0.661 54.665 54.000 0.006 0.000 0.844 86 D CB 0.029 40.832 40.800 0.005 0.000 0.925 86 D HN 0.398 nan 8.370 nan 0.000 0.513 87 G N -0.069 108.735 108.800 0.007 0.000 2.627 87 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.680 87 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.680 87 G C 0.556 175.458 174.900 0.002 0.000 1.341 87 G CA -0.788 44.317 45.100 0.009 0.000 0.835 87 G HN 0.113 nan 8.290 nan 0.000 0.643 88 L N 1.051 122.278 121.223 0.006 0.000 2.083 88 L HA -0.038 4.302 4.340 -0.000 0.000 0.209 88 L C 3.176 180.027 176.870 -0.032 0.000 1.083 88 L CA 2.016 56.849 54.840 -0.012 0.000 0.752 88 L CB -0.831 41.231 42.059 0.005 0.000 0.899 88 L HN 0.899 nan 8.230 nan 0.000 0.433 89 A N -0.340 122.487 122.820 0.012 0.000 2.076 89 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 89 A C 2.274 179.902 177.584 0.074 0.000 1.160 89 A CA 1.272 53.361 52.037 0.086 0.000 0.653 89 A CB -0.469 18.577 19.000 0.077 0.000 0.801 89 A HN 0.500 nan 8.150 nan 0.000 0.455 90 Q N -0.849 118.953 119.800 0.004 0.000 2.297 90 Q HA -0.184 4.156 4.340 -0.000 0.000 0.208 90 Q C 2.352 178.308 176.000 -0.074 0.000 0.981 90 Q CA 1.083 56.879 55.803 -0.012 0.000 0.876 90 Q CB -0.381 28.346 28.738 -0.018 0.000 0.921 90 Q HN 0.745 nan 8.270 nan 0.000 0.446 91 A N 0.153 122.857 122.820 -0.194 0.000 1.986 91 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 91 A C 1.644 178.995 177.584 -0.388 0.000 1.171 91 A CA 1.302 53.134 52.037 -0.341 0.000 0.640 91 A CB -0.747 17.948 19.000 -0.507 0.000 0.811 91 A HN 0.360 nan 8.150 nan 0.000 0.451 92 F N -0.516 119.424 119.950 -0.016 0.000 2.293 92 F HA 0.036 4.563 4.527 -0.000 0.000 0.297 92 F C 2.043 177.841 175.800 -0.003 0.000 1.089 92 F CA 0.805 58.796 58.000 -0.015 0.000 1.377 92 F CB -0.171 38.788 39.000 -0.069 0.000 1.051 92 F HN 0.107 nan 8.300 nan 0.000 0.511 93 L N -0.376 120.916 121.223 0.115 0.000 2.049 93 L HA -0.146 4.194 4.340 -0.000 0.000 0.203 93 L C 2.311 179.206 176.870 0.043 0.000 1.074 93 L CA 1.120 56.002 54.840 0.070 0.000 0.749 93 L CB -0.751 41.336 42.059 0.047 0.000 0.907 93 L HN 0.064 nan 8.230 nan 0.000 0.439 94 I N 0.506 121.082 120.570 0.011 0.000 2.151 94 I HA -0.254 3.916 4.170 -0.000 0.000 0.243 94 I C 2.107 178.235 176.117 0.017 0.000 1.080 94 I CA 1.743 63.043 61.300 -0.001 0.000 1.339 94 I CB -0.610 37.369 38.000 -0.035 0.000 1.039 94 I HN 0.325 nan 8.210 nan 0.000 0.409 95 G N -0.529 108.282 108.800 0.019 0.000 3.233 95 G HA2 -0.038 3.921 3.960 -0.000 0.000 0.227 95 G HA3 -0.038 3.921 3.960 -0.000 0.000 0.227 95 G C 1.194 176.197 174.900 0.172 0.000 1.175 95 G CA -0.075 45.081 45.100 0.093 0.000 0.781 95 G HN 0.399 nan 8.290 nan 0.000 0.542 96 E N 1.331 121.605 120.200 0.123 0.000 2.065 96 E HA -0.270 4.080 4.350 -0.000 0.000 0.201 96 E C 2.645 179.306 176.600 0.101 0.000 1.016 96 E CA 2.005 58.474 56.400 0.114 0.000 0.818 96 E CB -0.087 29.659 29.700 0.078 0.000 0.749 96 E HN 0.472 nan 8.360 nan 0.000 0.453 97 S N -0.424 115.335 115.700 0.098 0.000 2.406 97 S HA -0.159 4.311 4.470 -0.000 0.000 0.228 97 S C 1.953 176.612 174.600 0.098 0.000 1.020 97 S CA 0.789 59.036 58.200 0.079 0.000 0.965 97 S CB -0.645 62.595 63.200 0.067 0.000 0.798 97 S HN 0.480 nan 8.310 nan 0.000 0.488 98 F N 2.423 122.378 119.950 0.008 0.000 2.126 98 F HA 0.025 4.552 4.527 -0.000 0.000 0.299 98 F C 1.821 177.629 175.800 0.012 0.000 1.096 98 F CA 1.425 59.425 58.000 -0.000 0.000 1.255 98 F CB -0.351 38.638 39.000 -0.017 0.000 0.997 98 F HN 0.190 nan 8.300 nan 0.000 0.479 99 I N 0.013 120.529 120.570 -0.090 0.000 2.286 99 I HA -0.035 4.134 4.170 -0.000 0.000 0.245 99 I C 2.151 178.185 176.117 -0.138 0.000 1.104 99 I CA 0.862 62.069 61.300 -0.156 0.000 1.397 99 I CB -1.310 36.737 38.000 0.078 0.000 1.072 99 I HN 0.464 nan 8.210 nan 0.000 0.417 100 G N 1.512 110.276 108.800 -0.060 0.000 2.622 100 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.307 100 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.307 100 G C 0.294 175.176 174.900 -0.030 0.000 1.226 100 G CA 0.441 45.513 45.100 -0.047 0.000 0.997 100 G HN 0.385 nan 8.290 nan 0.000 0.551 101 N N 2.747 121.425 118.700 -0.038 0.000 2.671 101 N HA 0.310 5.050 4.740 -0.000 0.000 0.303 101 N C -0.791 174.705 175.510 -0.023 0.000 1.351 101 N CA 0.128 53.165 53.050 -0.022 0.000 0.991 101 N CB 0.341 38.817 38.487 -0.020 0.000 1.307 101 N HN 0.467 nan 8.380 nan 0.000 0.512 102 D N 0.001 120.385 120.400 -0.027 0.000 2.423 102 D HA 0.374 5.014 4.640 -0.000 0.000 0.235 102 D C 0.485 176.797 176.300 0.020 0.000 1.011 102 D CA -0.504 53.482 54.000 -0.024 0.000 0.963 102 D CB 2.377 43.132 40.800 -0.074 0.000 1.349 102 D HN -0.056 nan 8.370 nan 0.000 0.508 103 L N 0.898 122.143 121.223 0.036 0.000 2.483 103 L HA 0.177 4.517 4.340 -0.000 0.000 0.276 103 L C 0.983 177.918 176.870 0.109 0.000 1.213 103 L CA 0.306 55.195 54.840 0.082 0.000 0.843 103 L CB 0.395 42.498 42.059 0.073 0.000 1.107 103 L HN 0.409 nan 8.230 nan 0.000 0.487 104 S N 1.006 116.816 115.700 0.184 0.000 2.697 104 S HA 0.942 5.412 4.470 -0.000 0.000 0.289 104 S C -0.898 173.835 174.600 0.221 0.000 1.149 104 S CA -0.563 57.774 58.200 0.227 0.000 0.850 104 S CB 2.329 65.731 63.200 0.337 0.000 1.151 104 S HN 0.819 nan 8.310 nan 0.000 0.491 105 A N 0.239 123.150 122.820 0.151 0.000 2.520 105 A HA 0.782 5.101 4.320 -0.000 0.000 0.298 105 A C -1.703 175.903 177.584 0.036 0.000 1.051 105 A CA -0.621 51.363 52.037 -0.088 0.000 0.690 105 A CB 1.548 20.302 19.000 -0.409 0.000 1.281 105 A HN 1.290 nan 8.150 nan 0.000 0.402 106 L N 2.444 123.715 121.223 0.080 0.000 2.356 106 L HA 0.833 5.173 4.340 -0.000 0.000 0.277 106 L C -1.152 175.802 176.870 0.140 0.000 0.996 106 L CA -0.573 54.349 54.840 0.136 0.000 0.822 106 L CB 1.758 43.966 42.059 0.248 0.000 1.256 106 L HN 0.817 nan 8.230 nan 0.000 0.413 107 V N 5.862 125.831 119.914 0.091 0.000 2.769 107 V HA 0.556 4.675 4.120 -0.000 0.000 0.312 107 V C -0.461 175.731 176.094 0.164 0.000 1.061 107 V CA -0.822 61.557 62.300 0.131 0.000 0.931 107 V CB 2.187 34.072 31.823 0.104 0.000 1.010 107 V HN 0.734 nan 8.190 nan 0.000 0.433 108 L N 5.137 126.491 121.223 0.218 0.000 2.397 108 L HA 0.360 4.699 4.340 -0.000 0.000 0.271 108 L C 1.802 178.771 176.870 0.165 0.000 1.148 108 L CA 0.457 55.414 54.840 0.195 0.000 0.825 108 L CB 0.832 43.034 42.059 0.238 0.000 1.117 108 L HN 0.852 nan 8.230 nan 0.000 0.456 109 G N 1.034 109.908 108.800 0.124 0.000 2.509 109 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.218 109 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.218 109 G C 0.641 175.628 174.900 0.145 0.000 1.124 109 G CA 0.562 45.735 45.100 0.122 0.000 0.776 109 G HN 0.863 nan 8.290 nan 0.000 0.547 110 D N -0.978 119.498 120.400 0.126 0.000 2.538 110 D HA 0.070 4.710 4.640 -0.000 0.000 0.231 110 D C 0.046 176.370 176.300 0.040 0.000 1.229 110 D CA -0.542 53.508 54.000 0.083 0.000 0.828 110 D CB -0.624 40.212 40.800 0.060 0.000 1.035 110 D HN 0.152 nan 8.370 nan 0.000 0.495 111 N N 0.650 119.402 118.700 0.087 0.000 2.405 111 N HA 0.482 5.222 4.740 -0.000 0.000 0.299 111 N C -1.173 174.309 175.510 -0.046 0.000 1.075 111 N CA -0.659 52.402 53.050 0.018 0.000 0.884 111 N CB 2.422 41.008 38.487 0.164 0.000 1.194 111 N HN 0.111 nan 8.380 nan 0.000 0.491 112 L N 2.466 123.549 121.223 -0.234 0.000 2.381 112 L HA 0.565 4.905 4.340 -0.000 0.000 0.268 112 L C -1.771 174.912 176.870 -0.312 0.000 0.997 112 L CA -0.661 54.099 54.840 -0.133 0.000 0.818 112 L CB 1.403 43.324 42.059 -0.229 0.000 1.310 112 L HN 0.540 nan 8.230 nan 0.000 0.416 113 Y N 3.446 123.798 120.300 0.085 0.000 2.442 113 Y HA 0.521 5.071 4.550 -0.000 0.000 0.344 113 Y C -1.211 174.616 175.900 -0.121 0.000 0.976 113 Y CA -0.536 57.475 58.100 -0.147 0.000 1.040 113 Y CB 2.088 40.239 38.460 -0.515 0.000 1.228 113 Y HN 0.531 nan 8.280 nan 0.000 0.451 114 Y N 1.099 121.364 120.300 -0.057 0.000 2.534 114 Y HA 0.858 5.408 4.550 -0.000 0.000 0.345 114 Y C -0.515 175.472 175.900 0.145 0.000 1.031 114 Y CA -0.705 57.424 58.100 0.047 0.000 1.022 114 Y CB 2.317 40.919 38.460 0.236 0.000 1.292 114 Y HN 0.794 nan 8.280 nan 0.000 0.459 115 G N 2.493 110.891 108.800 -0.669 0.000 2.347 115 G HA2 0.179 4.139 3.960 -0.000 0.000 0.303 115 G HA3 0.179 4.139 3.960 -0.000 0.000 0.303 115 G C -2.306 172.456 174.900 -0.229 0.000 1.481 115 G CA -1.176 43.597 45.100 -0.545 0.000 0.914 115 G HN 1.040 nan 8.290 nan 0.000 0.638 116 H N 0.503 119.365 119.070 -0.346 0.000 2.848 116 H HA 0.462 5.018 4.556 -0.000 0.000 0.317 116 H C 0.681 176.038 175.328 0.048 0.000 1.046 116 H CA 1.677 57.647 56.048 -0.131 0.000 1.470 116 H CB 0.729 30.400 29.762 -0.151 0.000 1.483 116 H HN 0.614 nan 8.280 nan 0.000 0.548 117 D N 3.031 123.152 120.400 -0.465 0.000 3.090 117 D HA -0.262 4.378 4.640 -0.000 0.000 0.215 117 D C 0.789 177.183 176.300 0.157 0.000 1.140 117 D CA 0.942 54.789 54.000 -0.254 0.000 0.937 117 D CB -1.784 38.833 40.800 -0.306 0.000 1.108 117 D HN 0.496 nan 8.370 nan 0.000 0.420 118 F N 0.924 120.941 119.950 0.112 0.000 2.126 118 F HA -0.214 4.313 4.527 -0.000 0.000 0.299 118 F C 2.351 178.128 175.800 -0.038 0.000 1.096 118 F CA 2.410 60.432 58.000 0.035 0.000 1.255 118 F CB -0.361 38.667 39.000 0.046 0.000 0.997 118 F HN 0.353 nan 8.300 nan 0.000 0.479 119 H N 0.118 119.163 119.070 -0.041 0.000 2.289 119 H HA -0.191 4.365 4.556 -0.000 0.000 0.296 119 H C 1.859 177.078 175.328 -0.181 0.000 1.091 119 H CA 2.362 58.312 56.048 -0.163 0.000 1.274 119 H CB 0.005 29.717 29.762 -0.084 0.000 1.364 119 H HN 0.271 nan 8.280 nan 0.000 0.490 120 E N 0.482 120.631 120.200 -0.085 0.000 2.150 120 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 120 E C 2.291 178.793 176.600 -0.163 0.000 0.985 120 E CA 0.587 56.914 56.400 -0.122 0.000 0.814 120 E CB -0.326 29.358 29.700 -0.027 0.000 0.752 120 E HN 0.313 nan 8.360 nan 0.000 0.466 121 L N 0.206 121.340 121.223 -0.148 0.000 2.046 121 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 121 L C 1.827 178.547 176.870 -0.250 0.000 1.077 121 L CA 1.524 56.265 54.840 -0.164 0.000 0.747 121 L CB -0.242 41.701 42.059 -0.194 0.000 0.896 121 L HN 0.142 nan 8.230 nan 0.000 0.432 122 L N -1.019 119.932 121.223 -0.453 0.000 2.005 122 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 122 L C 2.587 179.223 176.870 -0.390 0.000 1.072 122 L CA 1.331 55.910 54.840 -0.436 0.000 0.744 122 L CB -1.567 40.145 42.059 -0.579 0.000 0.895 122 L HN 0.415 nan 8.230 nan 0.000 0.433 123 G N -0.821 107.733 108.800 -0.410 0.000 2.469 123 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.220 123 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.220 123 G C 1.747 176.481 174.900 -0.277 0.000 1.136 123 G CA 1.115 46.004 45.100 -0.351 0.000 0.759 123 G HN 0.334 nan 8.290 nan 0.000 0.562 124 S N 0.820 116.367 115.700 -0.255 0.000 2.348 124 S HA -0.011 4.459 4.470 -0.000 0.000 0.221 124 S C 2.822 177.240 174.600 -0.304 0.000 1.033 124 S CA 1.304 59.373 58.200 -0.219 0.000 1.010 124 S CB -0.420 62.688 63.200 -0.153 0.000 0.891 124 S HN 0.602 nan 8.310 nan 0.000 0.442 125 A N 0.618 123.173 122.820 -0.442 0.000 1.898 125 A HA -0.051 4.269 4.320 -0.000 0.000 0.216 125 A C 2.274 179.364 177.584 -0.823 0.000 1.181 125 A CA 1.831 53.437 52.037 -0.717 0.000 0.620 125 A CB -1.026 17.307 19.000 -1.112 0.000 0.819 125 A HN 0.440 nan 8.150 nan 0.000 0.442 126 S N -0.888 114.336 115.700 -0.793 0.000 2.419 126 S HA -0.184 4.286 4.470 -0.000 0.000 0.235 126 S C 1.987 176.480 174.600 -0.179 0.000 1.019 126 S CA 1.616 59.589 58.200 -0.378 0.000 0.982 126 S CB -0.269 62.861 63.200 -0.117 0.000 0.789 126 S HN 0.697 nan 8.310 nan 0.000 0.490 127 Q N -0.079 119.605 119.800 -0.194 0.000 2.424 127 Q HA 0.160 4.500 4.340 -0.000 0.000 0.204 127 Q C 0.270 176.204 176.000 -0.110 0.000 0.933 127 Q CA 0.085 55.817 55.803 -0.119 0.000 0.929 127 Q CB 0.304 28.975 28.738 -0.112 0.000 1.037 127 Q HN 0.379 nan 8.270 nan 0.000 0.511 128 R N 0.760 121.169 120.500 -0.152 0.000 2.590 128 R HA 0.042 4.382 4.340 -0.000 0.000 0.274 128 R C 0.355 176.609 176.300 -0.077 0.000 1.061 128 R CA 0.552 56.578 56.100 -0.123 0.000 1.081 128 R CB 0.399 30.602 30.300 -0.161 0.000 0.984 128 R HN 0.213 nan 8.270 nan 0.000 0.448 129 Q N 0.202 119.973 119.800 -0.049 0.000 2.135 129 Q HA 0.141 4.481 4.340 -0.000 0.000 0.231 129 Q C -0.457 175.540 176.000 -0.005 0.000 0.817 129 Q CA -0.002 55.789 55.803 -0.020 0.000 1.073 129 Q CB 1.669 30.398 28.738 -0.015 0.000 1.176 129 Q HN 0.492 nan 8.270 nan 0.000 0.478 130 T N -1.335 113.211 114.554 -0.013 0.000 2.840 130 T HA 0.556 4.906 4.350 -0.000 0.000 0.317 130 T C -0.138 174.560 174.700 -0.003 0.000 1.401 130 T CA 0.397 62.504 62.100 0.012 0.000 1.028 130 T CB 1.299 70.174 68.868 0.011 0.000 1.317 130 T HN 0.465 nan 8.240 nan 0.000 0.495 131 G N 1.578 110.415 108.800 0.062 0.000 2.575 131 G HA2 0.290 4.250 3.960 -0.000 0.000 0.267 131 G HA3 0.290 4.250 3.960 -0.000 0.000 0.267 131 G C 0.008 174.757 174.900 -0.252 0.000 1.264 131 G CA 0.022 45.144 45.100 0.037 0.000 0.935 131 G HN 1.672 nan 8.290 nan 0.000 0.568 132 A N -1.247 121.272 122.820 -0.503 0.000 2.401 132 A HA 0.889 5.209 4.320 -0.000 0.000 0.310 132 A C -0.089 177.250 177.584 -0.408 0.000 1.075 132 A CA 0.672 52.308 52.037 -0.668 0.000 0.746 132 A CB 1.883 20.252 19.000 -1.053 0.000 1.277 132 A HN 1.812 nan 8.150 nan 0.000 0.425 133 S N -0.126 115.343 115.700 -0.386 0.000 2.557 133 S HA 0.725 5.195 4.470 -0.000 0.000 0.291 133 S C -0.466 173.924 174.600 -0.350 0.000 1.116 133 S CA -0.362 57.619 58.200 -0.364 0.000 0.992 133 S CB 1.511 64.448 63.200 -0.440 0.000 1.028 133 S HN 1.774 nan 8.310 nan 0.000 0.484 134 V N 0.034 119.701 119.914 -0.413 0.000 3.130 134 V HA 0.827 4.947 4.120 -0.000 0.000 0.310 134 V C -1.706 174.087 176.094 -0.503 0.000 1.158 134 V CA -1.029 61.060 62.300 -0.351 0.000 1.029 134 V CB 1.567 33.336 31.823 -0.090 0.000 1.057 134 V HN 0.721 nan 8.190 nan 0.000 0.436 135 F N 1.071 120.944 119.950 -0.129 0.000 2.520 135 F HA 0.888 5.415 4.527 -0.000 0.000 0.322 135 F C 0.514 176.283 175.800 -0.052 0.000 1.103 135 F CA -0.360 57.581 58.000 -0.098 0.000 0.926 135 F CB 2.288 41.184 39.000 -0.174 0.000 1.154 135 F HN 0.921 nan 8.300 nan 0.000 0.453 136 A N 3.074 126.058 122.820 0.273 0.000 2.304 136 A HA 0.677 4.997 4.320 -0.000 0.000 0.323 136 A C -2.106 175.779 177.584 0.502 0.000 1.195 136 A CA -0.535 51.711 52.037 0.348 0.000 0.826 136 A CB 0.643 19.899 19.000 0.426 0.000 1.184 136 A HN 0.731 nan 8.150 nan 0.000 0.496 137 Y N 2.229 122.722 120.300 0.323 0.000 2.406 137 Y HA 0.316 4.866 4.550 -0.000 0.000 0.340 137 Y C 0.046 176.073 175.900 0.212 0.000 0.975 137 Y CA -0.597 57.698 58.100 0.325 0.000 1.056 137 Y CB 1.236 39.833 38.460 0.227 0.000 1.210 137 Y HN 0.802 nan 8.280 nan 0.000 0.448 138 H N 5.948 124.797 119.070 -0.368 0.000 3.026 138 H HA 0.402 4.958 4.556 -0.000 0.000 0.289 138 H C -0.779 174.356 175.328 -0.323 0.000 1.022 138 H CA 0.839 56.502 56.048 -0.643 0.000 1.477 138 H CB 0.145 29.506 29.762 -0.668 0.000 1.510 138 H HN 0.598 nan 8.280 nan 0.000 0.535 139 V N 3.467 123.185 119.914 -0.327 0.000 3.001 139 V HA 0.188 4.307 4.120 -0.000 0.000 0.314 139 V C 0.751 176.781 176.094 -0.107 0.000 1.099 139 V CA -1.021 61.251 62.300 -0.047 0.000 0.989 139 V CB 1.813 33.697 31.823 0.101 0.000 1.040 139 V HN 0.579 nan 8.190 nan 0.000 0.434 140 L N 1.394 122.623 121.223 0.010 0.000 2.240 140 L HA 0.285 4.625 4.340 -0.000 0.000 0.211 140 L C 0.782 177.664 176.870 0.019 0.000 1.106 140 L CA 1.824 56.673 54.840 0.015 0.000 0.793 140 L CB -0.493 41.585 42.059 0.032 0.000 0.927 140 L HN 1.029 nan 8.230 nan 0.000 0.446 141 D N -1.707 118.728 120.400 0.060 0.000 2.502 141 D HA 0.242 4.882 4.640 -0.000 0.000 0.301 141 D C -2.129 174.267 176.300 0.160 0.000 1.202 141 D CA -2.104 51.944 54.000 0.080 0.000 0.878 141 D CB 0.274 41.111 40.800 0.062 0.000 1.062 141 D HN 0.159 nan 8.370 nan 0.000 0.499 142 P HA -0.151 nan 4.420 nan 0.000 0.223 142 P C 1.307 178.712 177.300 0.176 0.000 1.151 142 P CA 0.920 64.139 63.100 0.200 0.000 0.787 142 P CB 0.336 32.091 31.700 0.091 0.000 0.788 143 E N 1.339 121.591 120.200 0.087 0.000 2.331 143 E HA -0.189 4.161 4.350 -0.000 0.000 0.199 143 E C 1.466 178.065 176.600 -0.002 0.000 1.008 143 E CA 0.955 57.381 56.400 0.043 0.000 0.843 143 E CB -0.799 28.911 29.700 0.016 0.000 0.761 143 E HN 0.319 nan 8.360 nan 0.000 0.507 144 R N -0.629 119.832 120.500 -0.064 0.000 2.310 144 R HA 0.172 4.512 4.340 -0.000 0.000 0.202 144 R C 0.010 175.996 176.300 -0.523 0.000 0.933 144 R CA 0.274 56.174 56.100 -0.333 0.000 1.054 144 R CB 0.109 30.101 30.300 -0.513 0.000 0.985 144 R HN 0.188 nan 8.270 nan 0.000 0.489 145 Y N -1.623 118.743 120.300 0.111 0.000 2.805 145 Y HA 0.439 4.989 4.550 -0.000 0.000 0.323 145 Y C 0.863 176.844 175.900 0.136 0.000 1.279 145 Y CA -1.489 56.706 58.100 0.158 0.000 1.103 145 Y CB 0.649 39.256 38.460 0.245 0.000 1.324 145 Y HN -0.132 nan 8.280 nan 0.000 0.498 146 G N 0.610 109.622 108.800 0.353 0.000 2.398 146 G HA2 0.431 4.391 3.960 -0.000 0.000 0.246 146 G HA3 0.431 4.391 3.960 -0.000 0.000 0.246 146 G C -1.195 173.838 174.900 0.221 0.000 1.289 146 G CA -0.172 45.070 45.100 0.236 0.000 0.869 146 G HN 0.323 nan 8.290 nan 0.000 0.543 147 V N 3.066 123.071 119.914 0.151 0.000 2.448 147 V HA 0.412 4.532 4.120 -0.000 0.000 0.295 147 V C 0.114 176.239 176.094 0.052 0.000 1.025 147 V CA -0.915 61.459 62.300 0.124 0.000 0.859 147 V CB 1.511 33.403 31.823 0.115 0.000 0.988 147 V HN 0.591 nan 8.190 nan 0.000 0.431 148 V N 4.730 124.655 119.914 0.018 0.000 2.394 148 V HA 0.521 4.641 4.120 -0.000 0.000 0.282 148 V C -0.041 175.874 176.094 -0.299 0.000 1.031 148 V CA -0.139 62.047 62.300 -0.190 0.000 0.881 148 V CB 1.528 33.158 31.823 -0.322 0.000 0.982 148 V HN 1.045 nan 8.190 nan 0.000 0.451 149 E N 5.452 125.457 120.200 -0.326 0.000 2.191 149 E HA 0.458 4.808 4.350 -0.000 0.000 0.278 149 E C -1.565 174.766 176.600 -0.449 0.000 0.972 149 E CA -0.592 55.660 56.400 -0.247 0.000 0.804 149 E CB 1.175 30.833 29.700 -0.070 0.000 1.110 149 E HN 0.642 nan 8.360 nan 0.000 0.394 150 F N 2.689 122.654 119.950 0.024 0.000 2.450 150 F HA 0.200 4.727 4.527 -0.000 0.000 0.332 150 F C 0.695 176.500 175.800 0.009 0.000 1.093 150 F CA -0.954 57.044 58.000 -0.003 0.000 1.003 150 F CB 0.975 39.949 39.000 -0.044 0.000 1.151 150 F HN 0.481 nan 8.300 nan 0.000 0.474 151 D N 0.563 121.082 120.400 0.198 0.000 2.380 151 D HA 0.022 4.662 4.640 -0.000 0.000 0.254 151 D C 0.817 177.182 176.300 0.109 0.000 1.288 151 D CA -0.236 53.836 54.000 0.120 0.000 1.008 151 D CB 0.472 41.318 40.800 0.077 0.000 1.099 151 D HN 0.330 nan 8.370 nan 0.000 0.537 152 Q N -0.665 119.176 119.800 0.068 0.000 2.224 152 Q HA 0.060 4.400 4.340 -0.000 0.000 0.203 152 Q C 1.945 177.962 176.000 0.028 0.000 0.970 152 Q CA 1.525 57.356 55.803 0.047 0.000 0.865 152 Q CB -0.631 28.129 28.738 0.037 0.000 0.922 152 Q HN 0.764 nan 8.270 nan 0.000 0.445 153 G N -0.725 108.094 108.800 0.031 0.000 2.920 153 G HA2 0.257 4.217 3.960 -0.000 0.000 0.208 153 G HA3 0.257 4.217 3.960 -0.000 0.000 0.208 153 G C 0.882 175.782 174.900 0.000 0.000 1.159 153 G CA 0.384 45.492 45.100 0.014 0.000 0.784 153 G HN 0.455 nan 8.290 nan 0.000 0.535 154 G N -0.291 108.514 108.800 0.008 0.000 2.157 154 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.248 154 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.248 154 G C 0.366 175.316 174.900 0.084 0.000 0.979 154 G CA 0.395 45.461 45.100 -0.057 0.000 0.650 154 G HN 0.702 nan 8.290 nan 0.000 0.529 155 K N 0.977 121.469 120.400 0.152 0.000 2.276 155 K HA 0.661 4.981 4.320 -0.000 0.000 0.283 155 K C 0.825 177.581 176.600 0.260 0.000 1.044 155 K CA 0.048 56.442 56.287 0.177 0.000 0.944 155 K CB 0.632 33.186 32.500 0.090 0.000 1.012 155 K HN 0.592 nan 8.250 nan 0.000 0.472 156 A N 5.217 128.156 122.820 0.199 0.000 2.492 156 A HA 0.188 4.508 4.320 -0.000 0.000 0.254 156 A C 0.862 178.408 177.584 -0.063 0.000 1.091 156 A CA -0.184 51.810 52.037 -0.073 0.000 0.768 156 A CB -0.466 18.439 19.000 -0.157 0.000 1.028 156 A HN 0.908 nan 8.150 nan 0.000 0.498 157 I N 0.454 120.960 120.570 -0.107 0.000 4.456 157 I HA 0.290 4.460 4.170 -0.000 0.000 0.329 157 I C 0.529 176.612 176.117 -0.057 0.000 1.313 157 I CA 0.423 61.694 61.300 -0.050 0.000 1.205 157 I CB 0.231 38.225 38.000 -0.009 0.000 1.179 157 I HN 0.532 nan 8.210 nan 0.000 0.419 158 S N 0.935 116.577 115.700 -0.097 0.000 2.550 158 S HA 0.762 5.232 4.470 -0.000 0.000 0.270 158 S C -1.315 173.242 174.600 -0.073 0.000 1.145 158 S CA -0.657 57.507 58.200 -0.060 0.000 0.852 158 S CB 2.345 65.527 63.200 -0.031 0.000 1.119 158 S HN 0.223 nan 8.310 nan 0.000 0.465 159 L N 1.456 122.662 121.223 -0.028 0.000 2.408 159 L HA 0.684 5.024 4.340 -0.000 0.000 0.268 159 L C -0.645 176.236 176.870 0.020 0.000 0.986 159 L CA -0.375 54.461 54.840 -0.006 0.000 0.820 159 L CB 2.206 44.274 42.059 0.015 0.000 1.303 159 L HN 0.813 nan 8.230 nan 0.000 0.411 160 E N 1.511 121.733 120.200 0.037 0.000 2.314 160 E HA 0.300 4.650 4.350 -0.000 0.000 0.272 160 E C -1.524 175.116 176.600 0.066 0.000 0.884 160 E CA -0.862 55.565 56.400 0.045 0.000 0.753 160 E CB 3.156 32.879 29.700 0.039 0.000 1.213 160 E HN 0.361 nan 8.360 nan 0.000 0.432 161 E N 2.673 122.909 120.200 0.060 0.000 2.115 161 E HA 0.115 4.465 4.350 -0.000 0.000 0.282 161 E C -1.048 175.586 176.600 0.057 0.000 0.987 161 E CA -0.298 56.145 56.400 0.071 0.000 0.797 161 E CB 0.322 30.059 29.700 0.062 0.000 1.086 161 E HN 0.391 nan 8.360 nan 0.000 0.397 162 K N 3.932 124.372 120.400 0.067 0.000 3.490 162 K HA -0.140 4.180 4.320 -0.000 0.000 0.273 162 K C -2.150 174.469 176.600 0.032 0.000 0.916 162 K CA 0.598 56.909 56.287 0.040 0.000 0.718 162 K CB -1.356 31.151 32.500 0.012 0.000 1.477 162 K HN 0.563 nan 8.250 nan 0.000 0.452 163 P HA -0.030 nan 4.420 nan 0.000 0.271 163 P C 0.910 178.226 177.300 0.027 0.000 1.216 163 P CA 0.001 63.121 63.100 0.033 0.000 0.771 163 P CB 0.748 32.472 31.700 0.040 0.000 0.864 164 L N 1.527 122.762 121.223 0.019 0.000 2.201 164 L HA -0.059 4.281 4.340 -0.000 0.000 0.212 164 L C 1.029 177.911 176.870 0.019 0.000 1.105 164 L CA 1.507 56.357 54.840 0.015 0.000 0.775 164 L CB -0.302 41.764 42.059 0.011 0.000 0.913 164 L HN 0.454 nan 8.230 nan 0.000 0.440 165 E N 0.080 120.294 120.200 0.024 0.000 2.593 165 E HA 0.245 4.595 4.350 -0.000 0.000 0.232 165 E C -2.317 174.303 176.600 0.034 0.000 1.026 165 E CA -1.895 54.521 56.400 0.027 0.000 0.772 165 E CB 1.113 30.828 29.700 0.024 0.000 1.310 165 E HN 0.001 nan 8.360 nan 0.000 0.413 166 P HA 0.023 nan 4.420 nan 0.000 0.268 166 P C 0.046 177.378 177.300 0.052 0.000 1.205 166 P CA -0.095 63.034 63.100 0.049 0.000 0.771 166 P CB 0.884 32.617 31.700 0.055 0.000 0.858 167 K N 0.322 120.756 120.400 0.057 0.000 2.459 167 K HA 0.091 4.411 4.320 -0.000 0.000 0.193 167 K C 0.895 177.552 176.600 0.094 0.000 1.030 167 K CA 0.445 56.770 56.287 0.064 0.000 1.026 167 K CB 0.079 32.608 32.500 0.049 0.000 0.809 167 K HN 0.624 nan 8.250 nan 0.000 0.504 168 S N -1.094 114.671 115.700 0.109 0.000 2.688 168 S HA 0.276 4.746 4.470 -0.000 0.000 0.275 168 S C -0.545 174.104 174.600 0.082 0.000 1.175 168 S CA -1.037 57.258 58.200 0.158 0.000 0.818 168 S CB 0.902 64.282 63.200 0.299 0.000 1.157 168 S HN -0.067 nan 8.310 nan 0.000 0.482 169 N N -0.133 118.564 118.700 -0.005 0.000 2.235 169 N HA 0.227 4.967 4.740 -0.000 0.000 0.209 169 N C -1.413 173.838 175.510 -0.433 0.000 1.122 169 N CA 0.188 53.055 53.050 -0.305 0.000 0.845 169 N CB -0.076 38.022 38.487 -0.649 0.000 1.004 169 N HN 0.542 nan 8.380 nan 0.000 0.499 170 Y N 0.984 121.305 120.300 0.035 0.000 2.404 170 Y HA 0.460 5.010 4.550 -0.000 0.000 0.344 170 Y C 0.520 176.501 175.900 0.135 0.000 0.970 170 Y CA -0.851 57.329 58.100 0.134 0.000 1.180 170 Y CB 0.935 39.601 38.460 0.345 0.000 1.138 170 Y HN -0.069 nan 8.280 nan 0.000 0.510 171 A N 3.156 126.113 122.820 0.229 0.000 2.304 171 A HA 0.614 4.934 4.320 -0.000 0.000 0.301 171 A C -0.616 177.044 177.584 0.126 0.000 1.132 171 A CA -0.673 51.481 52.037 0.195 0.000 0.819 171 A CB 0.472 19.551 19.000 0.132 0.000 1.094 171 A HN 0.527 nan 8.150 nan 0.000 0.492 172 V N 3.072 123.045 119.914 0.098 0.000 2.427 172 V HA 0.286 4.406 4.120 -0.000 0.000 0.268 172 V C 1.208 177.195 176.094 -0.179 0.000 1.046 172 V CA 0.201 62.514 62.300 0.022 0.000 0.970 172 V CB 0.450 32.355 31.823 0.136 0.000 1.001 172 V HN 1.095 nan 8.190 nan 0.000 0.476 173 T N 2.104 116.377 114.554 -0.468 0.000 2.766 173 T HA 0.290 4.639 4.350 -0.000 0.000 0.295 173 T C 1.093 175.498 174.700 -0.490 0.000 1.024 173 T CA 0.049 61.584 62.100 -0.943 0.000 1.018 173 T CB 1.259 69.337 68.868 -1.316 0.000 1.002 173 T HN 0.824 nan 8.240 nan 0.000 0.532 174 G N 0.765 109.437 108.800 -0.213 0.000 3.392 174 G HA2 0.430 4.390 3.960 -0.000 0.000 0.247 174 G HA3 0.430 4.390 3.960 -0.000 0.000 0.247 174 G C -0.454 174.351 174.900 -0.158 0.000 1.161 174 G CA -0.310 44.787 45.100 -0.006 0.000 1.739 174 G HN 0.723 nan 8.290 nan 0.000 0.619 175 L N 0.209 121.052 121.223 -0.633 0.000 2.476 175 L HA 0.687 5.027 4.340 -0.000 0.000 0.269 175 L C -1.872 174.570 176.870 -0.713 0.000 0.965 175 L CA -1.431 53.155 54.840 -0.424 0.000 0.845 175 L CB 1.342 43.290 42.059 -0.186 0.000 1.259 175 L HN 0.145 nan 8.230 nan 0.000 0.403 176 Y N 4.493 124.681 120.300 -0.186 0.000 2.457 176 Y HA 0.679 5.229 4.550 -0.000 0.000 0.343 176 Y C -1.024 174.511 175.900 -0.608 0.000 0.994 176 Y CA -0.717 57.205 58.100 -0.296 0.000 1.031 176 Y CB 1.945 40.353 38.460 -0.087 0.000 1.246 176 Y HN 0.380 nan 8.280 nan 0.000 0.449 177 F N 2.383 122.047 119.950 -0.476 0.000 2.507 177 F HA 0.625 5.152 4.527 -0.000 0.000 0.325 177 F C -0.999 174.364 175.800 -0.729 0.000 1.116 177 F CA -1.221 56.537 58.000 -0.403 0.000 0.930 177 F CB 1.397 40.230 39.000 -0.279 0.000 1.146 177 F HN 0.357 nan 8.300 nan 0.000 0.447 178 Y N 1.169 121.522 120.300 0.089 0.000 2.492 178 Y HA 0.307 4.857 4.550 -0.000 0.000 0.346 178 Y C -0.116 175.795 175.900 0.019 0.000 0.997 178 Y CA -1.425 56.648 58.100 -0.045 0.000 1.025 178 Y CB 1.553 39.973 38.460 -0.067 0.000 1.263 178 Y HN 0.614 nan 8.280 nan 0.000 0.454 179 D N -0.029 120.489 120.400 0.197 0.000 2.348 179 D HA 0.010 4.650 4.640 -0.000 0.000 0.272 179 D C 0.511 176.905 176.300 0.157 0.000 1.237 179 D CA -0.136 53.958 54.000 0.157 0.000 1.042 179 D CB 0.413 41.294 40.800 0.134 0.000 1.117 179 D HN 0.633 nan 8.370 nan 0.000 0.548 180 Q N -1.284 118.576 119.800 0.100 0.000 2.541 180 Q HA -0.089 4.251 4.340 -0.000 0.000 0.215 180 Q C 1.670 177.686 176.000 0.026 0.000 0.977 180 Q CA 0.619 56.454 55.803 0.053 0.000 0.934 180 Q CB -0.117 28.637 28.738 0.028 0.000 0.988 180 Q HN 0.493 nan 8.270 nan 0.000 0.521 181 Q N -0.442 119.389 119.800 0.051 0.000 2.435 181 Q HA -0.048 4.292 4.340 -0.000 0.000 0.207 181 Q C 2.013 177.927 176.000 -0.144 0.000 0.956 181 Q CA 0.460 56.231 55.803 -0.052 0.000 0.917 181 Q CB 0.216 28.877 28.738 -0.128 0.000 0.997 181 Q HN 0.194 nan 8.270 nan 0.000 0.497 182 V N -0.196 119.639 119.914 -0.131 0.000 2.379 182 V HA -0.184 3.935 4.120 -0.000 0.000 0.245 182 V C 2.012 177.870 176.094 -0.394 0.000 1.044 182 V CA 1.175 63.227 62.300 -0.413 0.000 1.036 182 V CB 0.006 31.300 31.823 -0.882 0.000 0.664 182 V HN 0.157 nan 8.190 nan 0.000 0.453 183 V N 0.731 120.517 119.914 -0.213 0.000 2.255 183 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 183 V C 2.368 178.408 176.094 -0.089 0.000 1.051 183 V CA 2.623 64.874 62.300 -0.081 0.000 1.018 183 V CB -0.840 30.989 31.823 0.010 0.000 0.641 183 V HN 0.602 nan 8.190 nan 0.000 0.445 184 D N -0.241 120.102 120.400 -0.095 0.000 2.144 184 D HA -0.129 4.511 4.640 -0.000 0.000 0.199 184 D C 2.011 178.240 176.300 -0.119 0.000 0.984 184 D CA 1.242 55.189 54.000 -0.090 0.000 0.834 184 D CB -0.268 40.483 40.800 -0.081 0.000 0.955 184 D HN 0.420 nan 8.370 nan 0.000 0.465 185 I N 0.972 121.434 120.570 -0.180 0.000 2.179 185 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 185 I C 2.390 178.419 176.117 -0.146 0.000 1.088 185 I CA 1.141 62.323 61.300 -0.196 0.000 1.357 185 I CB -0.158 37.665 38.000 -0.295 0.000 1.051 185 I HN -0.053 nan 8.210 nan 0.000 0.409 186 A N 0.540 123.269 122.820 -0.151 0.000 1.969 186 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 186 A C 2.331 179.895 177.584 -0.032 0.000 1.169 186 A CA 1.077 53.070 52.037 -0.074 0.000 0.635 186 A CB -0.500 18.489 19.000 -0.018 0.000 0.810 186 A HN 0.304 nan 8.150 nan 0.000 0.445 187 R N -0.267 120.212 120.500 -0.035 0.000 2.159 187 R HA -0.124 4.216 4.340 -0.000 0.000 0.237 187 R C 0.443 176.728 176.300 -0.026 0.000 1.131 187 R CA 1.421 57.509 56.100 -0.021 0.000 0.982 187 R CB -0.221 30.066 30.300 -0.022 0.000 0.868 187 R HN 0.410 nan 8.270 nan 0.000 0.453 188 D N -0.040 120.335 120.400 -0.041 0.000 2.349 188 D HA 0.103 4.743 4.640 -0.000 0.000 0.214 188 D C 0.299 176.578 176.300 -0.034 0.000 1.063 188 D CA 0.181 54.158 54.000 -0.038 0.000 0.847 188 D CB 0.246 41.016 40.800 -0.050 0.000 0.933 188 D HN 0.082 nan 8.370 nan 0.000 0.513 189 L N 0.964 122.168 121.223 -0.032 0.000 2.452 189 L HA 0.150 4.490 4.340 -0.000 0.000 0.267 189 L C 0.808 177.670 176.870 -0.014 0.000 1.188 189 L CA 0.034 54.860 54.840 -0.024 0.000 0.821 189 L CB 0.556 42.604 42.059 -0.018 0.000 1.102 189 L HN -0.320 nan 8.230 nan 0.000 0.470 190 K N 1.764 122.157 120.400 -0.011 0.000 2.281 190 K HA 0.558 4.878 4.320 -0.000 0.000 0.242 190 K C -2.365 174.233 176.600 -0.002 0.000 0.971 190 K CA -2.068 54.215 56.287 -0.006 0.000 0.834 190 K CB 1.070 33.566 32.500 -0.007 0.000 1.181 190 K HN 0.195 nan 8.250 nan 0.000 0.435 191 P HA 0.051 nan 4.420 nan 0.000 0.270 191 P C -0.154 177.148 177.300 0.002 0.000 1.223 191 P CA -0.165 62.936 63.100 0.002 0.000 0.785 191 P CB 0.506 32.207 31.700 0.002 0.000 0.923 192 S N 0.554 116.257 115.700 0.005 0.000 2.767 192 S HA 0.508 4.978 4.470 -0.000 0.000 0.300 192 S C -1.796 172.807 174.600 0.004 0.000 1.123 192 S CA -1.302 56.901 58.200 0.005 0.000 0.992 192 S CB 0.536 63.741 63.200 0.009 0.000 1.138 192 S HN 0.133 nan 8.310 nan 0.000 0.550 193 P HA -0.132 nan 4.420 nan 0.000 0.214 193 P C 1.411 178.712 177.300 0.002 0.000 1.169 193 P CA 1.535 64.637 63.100 0.003 0.000 0.908 193 P CB -0.100 31.602 31.700 0.004 0.000 0.791 194 R N -1.922 118.580 120.500 0.003 0.000 2.174 194 R HA -0.100 4.240 4.340 -0.000 0.000 0.253 194 R C 1.538 177.838 176.300 0.001 0.000 1.165 194 R CA 1.513 57.614 56.100 0.001 0.000 0.984 194 R CB -1.004 29.297 30.300 0.003 0.000 0.873 194 R HN 0.349 nan 8.270 nan 0.000 0.456 195 G N 0.325 109.127 108.800 0.003 0.000 2.135 195 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.183 195 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.183 195 G C -0.471 174.432 174.900 0.004 0.000 1.004 195 G CA -0.365 44.737 45.100 0.003 0.000 0.677 195 G HN 0.313 nan 8.290 nan 0.000 0.512 196 E N -0.161 120.043 120.200 0.006 0.000 2.202 196 E HA 0.544 4.894 4.350 -0.000 0.000 0.272 196 E C 0.152 176.758 176.600 0.009 0.000 0.951 196 E CA -0.927 55.479 56.400 0.009 0.000 0.813 196 E CB 1.779 31.486 29.700 0.012 0.000 1.151 196 E HN 0.225 nan 8.360 nan 0.000 0.398 197 L N 3.152 124.381 121.223 0.010 0.000 2.342 197 L HA 0.114 4.454 4.340 -0.000 0.000 0.285 197 L C 0.386 177.264 176.870 0.014 0.000 1.095 197 L CA -0.244 54.603 54.840 0.011 0.000 0.843 197 L CB 0.033 42.100 42.059 0.014 0.000 1.201 197 L HN 0.254 nan 8.230 nan 0.000 0.445 198 E N 2.876 123.084 120.200 0.013 0.000 2.289 198 E HA 0.032 4.382 4.350 -0.000 0.000 0.278 198 E C 0.797 177.402 176.600 0.009 0.000 1.032 198 E CA -0.303 56.107 56.400 0.017 0.000 0.854 198 E CB 2.297 32.012 29.700 0.024 0.000 1.046 198 E HN 0.455 nan 8.360 nan 0.000 0.409 199 I N 2.986 123.552 120.570 -0.006 0.000 2.394 199 I HA -0.229 3.941 4.170 -0.000 0.000 0.251 199 I C 1.831 177.943 176.117 -0.007 0.000 1.136 199 I CA 1.579 62.843 61.300 -0.061 0.000 1.425 199 I CB -0.120 37.741 38.000 -0.232 0.000 1.079 199 I HN 0.441 nan 8.210 nan 0.000 0.425 200 T N 0.522 115.098 114.554 0.038 0.000 2.759 200 T HA -0.179 4.171 4.350 -0.000 0.000 0.269 200 T C 1.508 176.242 174.700 0.056 0.000 1.042 200 T CA 1.782 63.925 62.100 0.072 0.000 1.140 200 T CB -0.353 68.564 68.868 0.081 0.000 0.864 200 T HN 0.377 nan 8.240 nan 0.000 0.455 201 D N 0.531 120.950 120.400 0.033 0.000 2.178 201 D HA -0.026 4.614 4.640 -0.000 0.000 0.202 201 D C 2.191 178.501 176.300 0.016 0.000 0.974 201 D CA 0.475 54.487 54.000 0.019 0.000 0.841 201 D CB -0.360 40.443 40.800 0.004 0.000 0.953 201 D HN 0.230 nan 8.370 nan 0.000 0.478 202 V N 1.596 121.518 119.914 0.013 0.000 2.270 202 V HA -0.205 3.915 4.120 -0.000 0.000 0.245 202 V C 2.057 178.246 176.094 0.159 0.000 1.043 202 V CA 1.369 63.670 62.300 0.001 0.000 1.014 202 V CB -0.428 31.343 31.823 -0.087 0.000 0.645 202 V HN 0.127 nan 8.190 nan 0.000 0.447 203 N N 0.332 119.150 118.700 0.195 0.000 2.094 203 N HA -0.214 4.526 4.740 -0.000 0.000 0.191 203 N C 1.938 177.556 175.510 0.180 0.000 1.023 203 N CA 1.535 54.734 53.050 0.248 0.000 0.857 203 N CB -0.526 38.081 38.487 0.200 0.000 1.013 203 N HN 0.417 nan 8.380 nan 0.000 0.426 204 R N 0.690 121.254 120.500 0.106 0.000 2.152 204 R HA -0.006 4.333 4.340 -0.000 0.000 0.232 204 R C 1.867 178.200 176.300 0.056 0.000 1.117 204 R CA 1.166 57.306 56.100 0.067 0.000 0.981 204 R CB -0.083 30.239 30.300 0.036 0.000 0.870 204 R HN 0.212 nan 8.270 nan 0.000 0.451 205 A N -0.344 122.501 122.820 0.042 0.000 1.929 205 A HA -0.140 4.179 4.320 -0.000 0.000 0.216 205 A C 1.748 179.311 177.584 -0.035 0.000 1.176 205 A CA 0.918 52.934 52.037 -0.036 0.000 0.628 205 A CB -0.573 18.359 19.000 -0.114 0.000 0.816 205 A HN 0.450 nan 8.150 nan 0.000 0.444 206 Y N -1.072 119.232 120.300 0.005 0.000 2.242 206 Y HA -0.131 4.419 4.550 -0.000 0.000 0.291 206 Y C 2.239 178.142 175.900 0.006 0.000 1.137 206 Y CA 1.200 59.309 58.100 0.015 0.000 1.181 206 Y CB -0.154 38.338 38.460 0.053 0.000 0.989 206 Y HN 0.347 nan 8.280 nan 0.000 0.527 207 L N 0.597 121.915 121.223 0.158 0.000 2.046 207 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 207 L C 1.931 178.829 176.870 0.047 0.000 1.077 207 L CA 1.856 56.744 54.840 0.079 0.000 0.747 207 L CB -0.627 41.462 42.059 0.049 0.000 0.896 207 L HN 0.172 nan 8.230 nan 0.000 0.432 208 E N -0.591 119.629 120.200 0.034 0.000 2.118 208 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 208 E C 1.733 178.337 176.600 0.007 0.000 0.992 208 E CA 1.248 57.654 56.400 0.010 0.000 0.804 208 E CB -0.062 29.634 29.700 -0.007 0.000 0.741 208 E HN 0.487 nan 8.360 nan 0.000 0.458 209 R N -0.338 120.169 120.500 0.012 0.000 2.391 209 R HA 0.143 4.483 4.340 -0.000 0.000 0.249 209 R C 0.802 177.120 176.300 0.030 0.000 0.957 209 R CA 0.409 56.514 56.100 0.008 0.000 1.093 209 R CB 0.404 30.695 30.300 -0.015 0.000 1.156 209 R HN 0.146 nan 8.270 nan 0.000 0.526 210 G N 1.736 110.558 108.800 0.037 0.000 2.283 210 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.280 210 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.280 210 G C 0.389 175.320 174.900 0.052 0.000 1.029 210 G CA 0.414 45.536 45.100 0.037 0.000 0.840 210 G HN 0.490 nan 8.290 nan 0.000 0.505 211 Q N -1.642 118.216 119.800 0.096 0.000 2.139 211 Q HA 0.386 4.726 4.340 -0.000 0.000 0.219 211 Q C 0.480 176.540 176.000 0.100 0.000 0.805 211 Q CA -0.469 55.409 55.803 0.125 0.000 1.024 211 Q CB 0.988 29.855 28.738 0.217 0.000 1.163 211 Q HN 0.438 nan 8.270 nan 0.000 0.485 212 L N 1.284 122.550 121.223 0.070 0.000 2.260 212 L HA 0.326 4.666 4.340 -0.000 0.000 0.289 212 L C -0.393 176.445 176.870 -0.052 0.000 1.057 212 L CA 0.044 54.877 54.840 -0.012 0.000 0.811 212 L CB 1.564 43.643 42.059 0.034 0.000 1.184 212 L HN -0.154 nan 8.230 nan 0.000 0.429 213 S N 4.574 120.206 115.700 -0.114 0.000 2.430 213 S HA 0.561 5.031 4.470 -0.000 0.000 0.289 213 S C -0.610 173.898 174.600 -0.153 0.000 1.143 213 S CA -0.599 57.527 58.200 -0.123 0.000 1.067 213 S CB 0.470 63.569 63.200 -0.167 0.000 0.964 213 S HN 0.456 nan 8.310 nan 0.000 0.485 214 V N 6.385 126.252 119.914 -0.079 0.000 2.357 214 V HA 0.475 4.594 4.120 -0.000 0.000 0.284 214 V C -0.332 175.748 176.094 -0.024 0.000 1.018 214 V CA -0.662 61.607 62.300 -0.051 0.000 0.841 214 V CB 1.488 33.350 31.823 0.065 0.000 0.991 214 V HN 0.794 nan 8.190 nan 0.000 0.437 215 E N 4.296 124.435 120.200 -0.102 0.000 2.179 215 E HA 0.465 4.815 4.350 -0.000 0.000 0.275 215 E C -0.675 176.011 176.600 0.145 0.000 0.945 215 E CA -0.864 55.534 56.400 -0.003 0.000 0.792 215 E CB 2.585 32.256 29.700 -0.047 0.000 1.125 215 E HN 0.324 nan 8.360 nan 0.000 0.397 216 I N 2.549 123.186 120.570 0.110 0.000 2.471 216 I HA 0.124 4.294 4.170 -0.000 0.000 0.286 216 I C 0.667 176.931 176.117 0.245 0.000 1.079 216 I CA -0.075 61.313 61.300 0.147 0.000 1.398 216 I CB 0.064 38.070 38.000 0.010 0.000 1.403 216 I HN 0.448 nan 8.210 nan 0.000 0.530 217 M N 6.268 126.057 119.600 0.314 0.000 2.069 217 M HA 0.441 4.921 4.480 -0.000 0.000 0.349 217 M C 0.544 177.127 176.300 0.471 0.000 1.194 217 M CA -0.392 55.081 55.300 0.288 0.000 1.081 217 M CB 0.580 33.255 32.600 0.126 0.000 1.500 217 M HN 0.712 nan 8.290 nan 0.000 0.438 218 G N 4.093 113.183 108.800 0.482 0.000 2.690 218 G HA2 0.006 3.966 3.960 -0.000 0.000 0.239 218 G HA3 0.006 3.966 3.960 -0.000 0.000 0.239 218 G C 0.768 175.867 174.900 0.331 0.000 1.233 218 G CA -0.530 44.783 45.100 0.354 0.000 0.847 218 G HN 0.983 nan 8.290 nan 0.000 0.588 219 R N 0.200 120.771 120.500 0.119 0.000 2.189 219 R HA -0.020 4.320 4.340 -0.000 0.000 0.223 219 R C 2.044 178.423 176.300 0.132 0.000 1.092 219 R CA 1.216 57.345 56.100 0.047 0.000 0.989 219 R CB -0.569 29.706 30.300 -0.043 0.000 0.876 219 R HN 0.502 nan 8.270 nan 0.000 0.457 220 G N 0.392 109.236 108.800 0.073 0.000 2.625 220 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.214 220 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.214 220 G C -0.192 174.643 174.900 -0.108 0.000 1.132 220 G CA 0.112 45.192 45.100 -0.033 0.000 0.782 220 G HN 0.293 nan 8.290 nan 0.000 0.538 221 Y N -0.089 120.346 120.300 0.226 0.000 2.361 221 Y HA 0.561 5.111 4.550 -0.000 0.000 0.332 221 Y C 0.464 176.582 175.900 0.363 0.000 1.101 221 Y CA -0.990 57.246 58.100 0.227 0.000 1.137 221 Y CB 1.746 40.319 38.460 0.189 0.000 1.207 221 Y HN 0.069 nan 8.280 nan 0.000 0.463 222 A N 3.195 126.286 122.820 0.453 0.000 2.260 222 A HA 0.429 4.749 4.320 -0.000 0.000 0.308 222 A C -1.769 175.851 177.584 0.060 0.000 1.254 222 A CA -0.422 51.762 52.037 0.245 0.000 0.874 222 A CB 0.011 19.069 19.000 0.096 0.000 1.153 222 A HN 0.772 nan 8.150 nan 0.000 0.527 223 W N 4.755 125.801 121.300 -0.424 0.000 2.475 223 W HA 0.646 5.306 4.660 -0.000 0.000 0.320 223 W C -2.043 174.167 176.519 -0.516 0.000 1.022 223 W CA -1.145 55.801 57.345 -0.666 0.000 1.240 223 W CB 0.763 29.574 29.460 -1.081 0.000 1.328 223 W HN 0.525 nan 8.180 nan 0.000 0.439 224 L N 6.932 127.686 121.223 -0.783 0.000 2.354 224 L HA 0.514 4.854 4.340 -0.000 0.000 0.269 224 L C -0.123 176.291 176.870 -0.760 0.000 1.005 224 L CA -0.966 53.410 54.840 -0.774 0.000 0.819 224 L CB 2.109 43.853 42.059 -0.526 0.000 1.311 224 L HN 0.450 nan 8.230 nan 0.000 0.423 225 D N -0.650 119.367 120.400 -0.638 0.000 2.433 225 D HA 0.207 4.847 4.640 -0.000 0.000 0.236 225 D C -0.034 176.126 176.300 -0.233 0.000 1.026 225 D CA -0.500 53.283 54.000 -0.360 0.000 0.884 225 D CB 2.250 42.912 40.800 -0.230 0.000 1.384 225 D HN 0.512 nan 8.370 nan 0.000 0.477 226 T N -2.056 112.406 114.554 -0.153 0.000 3.240 226 T HA 0.392 4.741 4.350 -0.000 0.000 0.248 226 T C 1.117 175.774 174.700 -0.073 0.000 0.929 226 T CA -0.363 61.670 62.100 -0.112 0.000 0.939 226 T CB -0.514 68.298 68.868 -0.094 0.000 1.114 226 T HN 0.507 nan 8.240 nan 0.000 0.558 227 G N 1.341 110.092 108.800 -0.080 0.000 3.042 227 G HA2 0.330 4.290 3.960 -0.000 0.000 0.212 227 G HA3 0.330 4.290 3.960 -0.000 0.000 0.212 227 G C 0.521 175.350 174.900 -0.119 0.000 1.166 227 G CA 0.183 45.239 45.100 -0.074 0.000 0.767 227 G HN 0.750 nan 8.290 nan 0.000 0.546 228 T N -4.346 110.132 114.554 -0.127 0.000 2.916 228 T HA 0.374 4.724 4.350 -0.000 0.000 0.292 228 T C 0.953 175.583 174.700 -0.117 0.000 1.055 228 T CA -0.692 61.297 62.100 -0.184 0.000 1.009 228 T CB 1.672 70.457 68.868 -0.138 0.000 1.118 228 T HN 0.064 nan 8.240 nan 0.000 0.497 229 H N 1.026 120.085 119.070 -0.018 0.000 2.353 229 H HA -0.100 4.456 4.556 -0.000 0.000 0.298 229 H C 1.460 176.774 175.328 -0.024 0.000 1.103 229 H CA 2.117 58.157 56.048 -0.014 0.000 1.293 229 H CB -0.277 29.481 29.762 -0.006 0.000 1.372 229 H HN 0.664 nan 8.280 nan 0.000 0.501 230 D N 0.068 120.517 120.400 0.083 0.000 2.117 230 D HA -0.116 4.523 4.640 -0.000 0.000 0.198 230 D C 2.380 178.674 176.300 -0.009 0.000 0.982 230 D CA 1.579 55.597 54.000 0.030 0.000 0.828 230 D CB -0.308 40.498 40.800 0.009 0.000 0.967 230 D HN 0.409 nan 8.370 nan 0.000 0.464 231 S N 0.330 116.007 115.700 -0.039 0.000 2.402 231 S HA -0.123 4.347 4.470 -0.000 0.000 0.229 231 S C 2.000 176.552 174.600 -0.080 0.000 1.021 231 S CA 0.517 58.669 58.200 -0.081 0.000 0.974 231 S CB -0.303 62.830 63.200 -0.112 0.000 0.800 231 S HN 0.185 nan 8.310 nan 0.000 0.484 232 L N 0.777 121.974 121.223 -0.044 0.000 2.027 232 L HA 0.192 4.531 4.340 -0.000 0.000 0.206 232 L C 2.245 179.105 176.870 -0.017 0.000 1.074 232 L CA 1.464 56.285 54.840 -0.032 0.000 0.745 232 L CB -1.008 41.055 42.059 0.006 0.000 0.898 232 L HN 0.375 nan 8.230 nan 0.000 0.433 233 L N 0.154 121.379 121.223 0.004 0.000 1.971 233 L HA -0.260 4.080 4.340 -0.000 0.000 0.215 233 L C 2.505 179.370 176.870 -0.007 0.000 1.072 233 L CA 2.049 56.893 54.840 0.007 0.000 0.758 233 L CB -0.933 41.134 42.059 0.013 0.000 0.889 233 L HN 0.434 nan 8.230 nan 0.000 0.433 234 E N -0.796 119.389 120.200 -0.024 0.000 2.097 234 E HA -0.280 4.069 4.350 -0.000 0.000 0.196 234 E C 2.081 178.659 176.600 -0.036 0.000 1.000 234 E CA 1.316 57.697 56.400 -0.032 0.000 0.804 234 E CB -0.319 29.344 29.700 -0.062 0.000 0.740 234 E HN 0.661 nan 8.360 nan 0.000 0.454 235 A N 1.198 123.969 122.820 -0.080 0.000 1.873 235 A HA -0.077 4.243 4.320 -0.000 0.000 0.215 235 A C 2.482 180.050 177.584 -0.028 0.000 1.186 235 A CA 1.670 53.646 52.037 -0.102 0.000 0.616 235 A CB -1.125 17.764 19.000 -0.184 0.000 0.823 235 A HN 0.359 nan 8.150 nan 0.000 0.442 236 G N -0.715 108.077 108.800 -0.013 0.000 2.440 236 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.218 236 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.218 236 G C 1.614 176.499 174.900 -0.025 0.000 1.154 236 G CA 1.426 46.549 45.100 0.039 0.000 0.767 236 G HN 0.584 nan 8.290 nan 0.000 0.552 237 Q N -0.275 119.511 119.800 -0.023 0.000 2.124 237 Q HA -0.052 4.288 4.340 -0.000 0.000 0.202 237 Q C 2.039 177.989 176.000 -0.084 0.000 0.977 237 Q CA 1.265 57.026 55.803 -0.071 0.000 0.850 237 Q CB -0.572 28.151 28.738 -0.024 0.000 0.901 237 Q HN 0.430 nan 8.270 nan 0.000 0.429 238 F N -0.072 119.779 119.950 -0.166 0.000 2.075 238 F HA -0.198 4.329 4.527 -0.000 0.000 0.297 238 F C 1.625 177.289 175.800 -0.227 0.000 1.113 238 F CA 1.307 59.200 58.000 -0.178 0.000 1.218 238 F CB -0.181 38.727 39.000 -0.153 0.000 0.984 238 F HN 0.124 nan 8.300 nan 0.000 0.472 239 I N 0.797 121.341 120.570 -0.042 0.000 2.179 239 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 239 I C 2.803 178.721 176.117 -0.331 0.000 1.088 239 I CA 1.461 62.693 61.300 -0.114 0.000 1.357 239 I CB -2.216 35.835 38.000 0.085 0.000 1.051 239 I HN 0.237 nan 8.210 nan 0.000 0.409 240 A N 0.373 122.828 122.820 -0.609 0.000 1.884 240 A HA -0.273 4.047 4.320 -0.000 0.000 0.219 240 A C 2.480 179.766 177.584 -0.496 0.000 1.197 240 A CA 2.877 54.309 52.037 -1.009 0.000 0.637 240 A CB -1.281 17.072 19.000 -1.078 0.000 0.827 240 A HN 0.424 nan 8.150 nan 0.000 0.450 241 T N 0.069 114.395 114.554 -0.379 0.000 2.777 241 T HA -0.042 4.308 4.350 -0.000 0.000 0.266 241 T C 1.821 176.344 174.700 -0.296 0.000 1.040 241 T CA 1.400 63.322 62.100 -0.297 0.000 1.141 241 T CB -0.350 68.350 68.868 -0.281 0.000 0.868 241 T HN 0.363 nan 8.240 nan 0.000 0.444 242 L N 0.562 121.556 121.223 -0.382 0.000 2.005 242 L HA -0.080 4.259 4.340 -0.000 0.000 0.207 242 L C 2.758 179.515 176.870 -0.188 0.000 1.072 242 L CA 1.498 56.138 54.840 -0.333 0.000 0.744 242 L CB -0.493 41.283 42.059 -0.472 0.000 0.895 242 L HN 0.304 nan 8.230 nan 0.000 0.433 243 E N -0.080 120.017 120.200 -0.171 0.000 2.106 243 E HA -0.176 4.173 4.350 -0.000 0.000 0.192 243 E C 1.897 178.453 176.600 -0.073 0.000 0.984 243 E CA 0.987 57.331 56.400 -0.093 0.000 0.806 243 E CB -0.119 29.558 29.700 -0.038 0.000 0.750 243 E HN 0.484 nan 8.360 nan 0.000 0.458 244 N N 0.890 119.533 118.700 -0.096 0.000 2.244 244 N HA -0.138 4.602 4.740 -0.000 0.000 0.183 244 N C 1.823 177.301 175.510 -0.054 0.000 1.016 244 N CA 0.792 53.807 53.050 -0.058 0.000 0.866 244 N CB -0.174 38.275 38.487 -0.063 0.000 0.980 244 N HN 0.015 nan 8.380 nan 0.000 0.430 245 R N 1.581 122.034 120.500 -0.078 0.000 2.062 245 R HA 0.040 4.380 4.340 -0.000 0.000 0.229 245 R C 1.894 178.175 176.300 -0.032 0.000 1.128 245 R CA 1.498 57.563 56.100 -0.058 0.000 0.960 245 R CB -0.367 29.884 30.300 -0.082 0.000 0.855 245 R HN 0.324 nan 8.270 nan 0.000 0.432 246 Q N -1.354 118.427 119.800 -0.031 0.000 2.212 246 Q HA 0.175 4.515 4.340 -0.000 0.000 0.199 246 Q C 0.845 176.855 176.000 0.017 0.000 0.950 246 Q CA 0.786 56.589 55.803 -0.000 0.000 0.863 246 Q CB 0.334 29.080 28.738 0.014 0.000 0.944 246 Q HN 0.589 nan 8.270 nan 0.000 0.465 247 G N 0.977 109.780 108.800 0.005 0.000 2.160 247 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.251 247 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.251 247 G C -0.140 174.792 174.900 0.053 0.000 1.008 247 G CA 0.230 45.344 45.100 0.024 0.000 0.724 247 G HN 0.179 nan 8.290 nan 0.000 0.514 248 L N -1.268 119.966 121.223 0.017 0.000 2.279 248 L HA 0.680 5.020 4.340 -0.000 0.000 0.262 248 L C 0.426 177.194 176.870 -0.169 0.000 1.019 248 L CA -1.229 53.633 54.840 0.037 0.000 0.823 248 L CB 1.724 43.847 42.059 0.106 0.000 1.358 248 L HN -0.050 nan 8.230 nan 0.000 0.432 249 K N 0.464 120.691 120.400 -0.288 0.000 2.156 249 K HA 0.564 4.884 4.320 -0.000 0.000 0.254 249 K C -1.197 175.399 176.600 -0.007 0.000 0.950 249 K CA -0.793 55.342 56.287 -0.253 0.000 0.849 249 K CB 2.543 34.713 32.500 -0.550 0.000 1.100 249 K HN 0.185 nan 8.250 nan 0.000 0.434 250 V N 1.695 121.646 119.914 0.063 0.000 2.465 250 V HA 0.258 4.378 4.120 -0.000 0.000 0.279 250 V C 0.506 176.652 176.094 0.087 0.000 1.045 250 V CA -0.130 62.261 62.300 0.152 0.000 0.938 250 V CB 0.748 32.717 31.823 0.242 0.000 0.986 250 V HN 1.039 nan 8.190 nan 0.000 0.467 251 A N 3.068 125.942 122.820 0.089 0.000 2.846 251 A HA -0.207 4.113 4.320 -0.000 0.000 0.287 251 A C 0.471 178.027 177.584 -0.046 0.000 1.469 251 A CA 0.566 52.597 52.037 -0.011 0.000 0.757 251 A CB -1.902 16.962 19.000 -0.228 0.000 1.033 251 A HN 1.381 nan 8.150 nan 0.000 0.516 252 C N 0.709 120.016 119.300 0.013 0.000 2.256 252 C HA 0.608 5.068 4.460 -0.000 0.000 0.333 252 C C -0.148 174.781 174.990 -0.103 0.000 1.183 252 C CA -1.306 57.730 59.018 0.029 0.000 1.692 252 C CB -0.152 27.620 27.740 0.052 0.000 2.274 252 C HN 0.516 nan 8.230 nan 0.000 0.509 253 P HA -0.080 nan 4.420 nan 0.000 0.217 253 P C 1.132 178.076 177.300 -0.594 0.000 1.150 253 P CA 1.441 64.228 63.100 -0.521 0.000 0.832 253 P CB 0.217 31.297 31.700 -1.033 0.000 0.787 254 E N -0.212 119.605 120.200 -0.638 0.000 2.110 254 E HA -0.205 4.144 4.350 -0.000 0.000 0.193 254 E C 2.046 178.538 176.600 -0.180 0.000 0.988 254 E CA 1.085 57.221 56.400 -0.440 0.000 0.804 254 E CB -0.601 28.963 29.700 -0.226 0.000 0.745 254 E HN 0.441 nan 8.360 nan 0.000 0.458 255 E N 0.700 120.823 120.200 -0.129 0.000 2.028 255 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 255 E C 2.011 178.584 176.600 -0.045 0.000 0.988 255 E CA 1.086 57.457 56.400 -0.049 0.000 0.799 255 E CB -0.114 29.585 29.700 -0.001 0.000 0.755 255 E HN 0.236 nan 8.360 nan 0.000 0.447 256 I N 1.283 121.798 120.570 -0.092 0.000 2.163 256 I HA -0.290 3.879 4.170 -0.000 0.000 0.243 256 I C 2.673 178.664 176.117 -0.210 0.000 1.085 256 I CA 1.198 62.413 61.300 -0.141 0.000 1.347 256 I CB -0.429 37.507 38.000 -0.108 0.000 1.044 256 I HN 0.227 nan 8.210 nan 0.000 0.408 257 A N -0.044 122.716 122.820 -0.099 0.000 1.940 257 A HA -0.293 4.027 4.320 -0.000 0.000 0.219 257 A C 2.299 179.892 177.584 0.014 0.000 1.176 257 A CA 1.698 53.752 52.037 0.027 0.000 0.631 257 A CB -1.014 18.128 19.000 0.237 0.000 0.814 257 A HN 0.552 nan 8.150 nan 0.000 0.446 258 Y N 0.275 120.513 120.300 -0.103 0.000 2.314 258 Y HA -0.065 4.485 4.550 -0.000 0.000 0.293 258 Y C 2.382 178.198 175.900 -0.140 0.000 1.129 258 Y CA 1.538 59.584 58.100 -0.090 0.000 1.201 258 Y CB -0.209 38.196 38.460 -0.092 0.000 0.999 258 Y HN 0.265 nan 8.280 nan 0.000 0.541 259 R N -0.515 119.835 120.500 -0.249 0.000 2.119 259 R HA -0.061 4.278 4.340 -0.000 0.000 0.222 259 R C 1.832 177.898 176.300 -0.390 0.000 1.088 259 R CA 1.188 57.084 56.100 -0.340 0.000 0.984 259 R CB -0.083 30.073 30.300 -0.239 0.000 0.884 259 R HN 0.394 nan 8.270 nan 0.000 0.447 260 Q N 0.544 120.047 119.800 -0.496 0.000 2.444 260 Q HA 0.032 4.372 4.340 -0.000 0.000 0.206 260 Q C -0.079 175.631 176.000 -0.483 0.000 0.948 260 Q CA 0.295 55.707 55.803 -0.653 0.000 0.946 260 Q CB 0.625 28.550 28.738 -1.356 0.000 1.027 260 Q HN 0.047 nan 8.270 nan 0.000 0.513 261 K N -1.383 118.832 120.400 -0.307 0.000 3.291 261 K HA -0.159 4.161 4.320 -0.000 0.000 0.290 261 K C 0.158 176.847 176.600 0.147 0.000 1.235 261 K CA 0.582 56.806 56.287 -0.104 0.000 0.848 261 K CB -2.083 30.376 32.500 -0.069 0.000 1.295 261 K HN 0.355 nan 8.250 nan 0.000 0.497 262 W N 0.735 122.049 121.300 0.024 0.000 2.770 262 W HA 0.280 4.940 4.660 -0.000 0.000 0.256 262 W C 1.362 177.934 176.519 0.088 0.000 1.291 262 W CA 0.297 57.677 57.345 0.058 0.000 1.396 262 W CB -0.086 29.418 29.460 0.072 0.000 1.114 262 W HN 0.331 nan 8.180 nan 0.000 0.637 263 I N -1.497 119.257 120.570 0.307 0.000 2.994 263 I HA 0.479 4.649 4.170 -0.000 0.000 0.306 263 I C -0.682 175.597 176.117 0.269 0.000 1.195 263 I CA -1.193 60.262 61.300 0.258 0.000 1.001 263 I CB 2.127 40.286 38.000 0.265 0.000 1.244 263 I HN -0.264 nan 8.210 nan 0.000 0.437 264 D N 3.287 123.826 120.400 0.231 0.000 2.569 264 D HA 0.626 5.266 4.640 -0.000 0.000 0.266 264 D C 1.046 177.492 176.300 0.243 0.000 1.164 264 D CA -0.264 53.892 54.000 0.260 0.000 1.071 264 D CB 1.189 42.082 40.800 0.155 0.000 1.183 264 D HN 0.679 nan 8.370 nan 0.000 0.613 265 A N -0.032 122.927 122.820 0.232 0.000 1.883 265 A HA 0.009 4.329 4.320 -0.000 0.000 0.217 265 A C 2.167 179.746 177.584 -0.009 0.000 1.186 265 A CA 2.719 54.787 52.037 0.052 0.000 0.624 265 A CB -1.534 17.515 19.000 0.081 0.000 0.822 265 A HN 0.682 nan 8.150 nan 0.000 0.444 266 A N -0.869 121.974 122.820 0.038 0.000 1.859 266 A HA -0.284 4.035 4.320 -0.000 0.000 0.217 266 A C 2.141 179.743 177.584 0.029 0.000 1.198 266 A CA 2.001 54.055 52.037 0.028 0.000 0.629 266 A CB -0.805 18.220 19.000 0.042 0.000 0.830 266 A HN 0.619 nan 8.150 nan 0.000 0.446 267 Q N -1.314 118.520 119.800 0.057 0.000 2.135 267 Q HA -0.178 4.162 4.340 -0.000 0.000 0.204 267 Q C 2.065 178.098 176.000 0.056 0.000 0.981 267 Q CA 1.584 57.432 55.803 0.076 0.000 0.856 267 Q CB -0.300 28.509 28.738 0.117 0.000 0.902 267 Q HN 0.606 nan 8.270 nan 0.000 0.425 268 L N 0.785 122.003 121.223 -0.008 0.000 2.005 268 L HA -0.188 4.152 4.340 -0.000 0.000 0.207 268 L C 2.150 178.975 176.870 -0.076 0.000 1.072 268 L CA 2.053 56.835 54.840 -0.096 0.000 0.744 268 L CB -0.530 41.315 42.059 -0.356 0.000 0.895 268 L HN 0.192 nan 8.230 nan 0.000 0.433 269 E N -0.402 119.747 120.200 -0.085 0.000 2.147 269 E HA -0.347 4.003 4.350 -0.000 0.000 0.199 269 E C 2.225 178.822 176.600 -0.004 0.000 1.005 269 E CA 1.865 58.233 56.400 -0.052 0.000 0.810 269 E CB -0.163 29.512 29.700 -0.041 0.000 0.736 269 E HN 0.491 nan 8.360 nan 0.000 0.460 270 K N 0.003 120.413 120.400 0.017 0.000 2.217 270 K HA -0.086 4.234 4.320 -0.000 0.000 0.202 270 K C 1.969 178.609 176.600 0.066 0.000 1.051 270 K CA 0.771 57.082 56.287 0.040 0.000 0.952 270 K CB 0.033 32.560 32.500 0.045 0.000 0.736 270 K HN 0.185 nan 8.250 nan 0.000 0.453 271 L N 0.133 121.409 121.223 0.087 0.000 2.156 271 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 271 L C 2.481 179.433 176.870 0.137 0.000 1.095 271 L CA 0.896 55.823 54.840 0.145 0.000 0.770 271 L CB -0.326 41.858 42.059 0.209 0.000 0.914 271 L HN 0.244 nan 8.230 nan 0.000 0.439 272 A N 0.013 122.884 122.820 0.085 0.000 1.929 272 A HA -0.035 4.285 4.320 -0.000 0.000 0.216 272 A C 2.551 180.180 177.584 0.075 0.000 1.176 272 A CA 1.278 53.363 52.037 0.080 0.000 0.628 272 A CB -0.534 18.474 19.000 0.014 0.000 0.816 272 A HN 0.340 nan 8.150 nan 0.000 0.444 273 A N 0.801 123.654 122.820 0.055 0.000 1.873 273 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 273 A C 0.191 177.806 177.584 0.052 0.000 1.193 273 A CA 2.014 54.077 52.037 0.044 0.000 0.629 273 A CB -1.883 17.137 19.000 0.034 0.000 0.826 273 A HN 0.460 nan 8.150 nan 0.000 0.447 274 P HA -0.025 nan 4.420 nan 0.000 0.228 274 P C 0.629 177.968 177.300 0.065 0.000 1.151 274 P CA 0.818 63.951 63.100 0.056 0.000 0.770 274 P CB -0.060 31.675 31.700 0.059 0.000 0.786 275 L N -1.977 119.299 121.223 0.089 0.000 2.818 275 L HA 0.332 4.672 4.340 -0.000 0.000 0.243 275 L C 1.982 178.911 176.870 0.097 0.000 1.185 275 L CA -0.123 54.780 54.840 0.106 0.000 0.988 275 L CB -0.371 41.795 42.059 0.180 0.000 1.292 275 L HN -0.129 nan 8.230 nan 0.000 0.519 276 A N 0.351 123.213 122.820 0.069 0.000 1.972 276 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 276 A C 2.150 179.763 177.584 0.049 0.000 1.169 276 A CA 1.297 53.367 52.037 0.055 0.000 0.635 276 A CB -0.159 18.864 19.000 0.039 0.000 0.810 276 A HN 0.332 nan 8.150 nan 0.000 0.446 277 K N 0.034 120.460 120.400 0.044 0.000 2.555 277 K HA -0.056 4.264 4.320 -0.000 0.000 0.193 277 K C -0.014 176.610 176.600 0.041 0.000 1.032 277 K CA 0.689 56.997 56.287 0.035 0.000 1.004 277 K CB -0.272 32.244 32.500 0.026 0.000 0.804 277 K HN 0.840 nan 8.250 nan 0.000 0.496 278 N N -2.534 116.202 118.700 0.061 0.000 2.453 278 N HA 0.152 4.891 4.740 -0.000 0.000 0.290 278 N C 0.863 176.429 175.510 0.093 0.000 1.250 278 N CA -0.604 52.486 53.050 0.068 0.000 0.815 278 N CB 0.803 39.328 38.487 0.064 0.000 1.381 278 N HN -0.176 nan 8.380 nan 0.000 0.510 279 G N -1.067 107.787 108.800 0.088 0.000 2.471 279 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.219 279 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.219 279 G C 0.771 175.753 174.900 0.137 0.000 1.125 279 G CA 0.515 45.669 45.100 0.091 0.000 0.775 279 G HN 0.612 nan 8.290 nan 0.000 0.548 280 Y N 1.535 121.869 120.300 0.057 0.000 2.163 280 Y HA 0.033 4.583 4.550 -0.000 0.000 0.288 280 Y C 2.811 178.794 175.900 0.138 0.000 1.136 280 Y CA 1.581 59.740 58.100 0.098 0.000 1.147 280 Y CB -0.284 38.215 38.460 0.067 0.000 0.987 280 Y HN 0.146 nan 8.280 nan 0.000 0.509 281 G N -0.761 108.204 108.800 0.275 0.000 2.418 281 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.217 281 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.217 281 G C 1.410 176.363 174.900 0.088 0.000 1.158 281 G CA 0.880 46.086 45.100 0.177 0.000 0.771 281 G HN 0.430 nan 8.290 nan 0.000 0.545 282 Q N -1.070 118.783 119.800 0.089 0.000 2.135 282 Q HA -0.146 4.194 4.340 -0.000 0.000 0.204 282 Q C 2.201 178.227 176.000 0.045 0.000 0.981 282 Q CA 1.459 57.295 55.803 0.055 0.000 0.856 282 Q CB -0.306 28.470 28.738 0.062 0.000 0.902 282 Q HN 0.630 nan 8.270 nan 0.000 0.425 283 Y N 0.910 121.165 120.300 -0.074 0.000 2.163 283 Y HA -0.174 4.376 4.550 -0.000 0.000 0.288 283 Y C 1.675 177.488 175.900 -0.144 0.000 1.136 283 Y CA 1.321 59.346 58.100 -0.127 0.000 1.147 283 Y CB -0.198 38.131 38.460 -0.219 0.000 0.987 283 Y HN 0.011 nan 8.280 nan 0.000 0.509 284 L N -0.015 121.093 121.223 -0.192 0.000 2.083 284 L HA -0.246 4.094 4.340 -0.000 0.000 0.209 284 L C 2.391 179.103 176.870 -0.263 0.000 1.083 284 L CA 1.667 56.337 54.840 -0.283 0.000 0.752 284 L CB -0.586 41.405 42.059 -0.113 0.000 0.899 284 L HN 0.172 nan 8.230 nan 0.000 0.433 285 K N 0.054 120.359 120.400 -0.158 0.000 2.057 285 K HA -0.201 4.119 4.320 -0.000 0.000 0.206 285 K C 2.249 178.756 176.600 -0.154 0.000 1.050 285 K CA 1.237 57.447 56.287 -0.130 0.000 0.935 285 K CB -0.171 32.291 32.500 -0.063 0.000 0.715 285 K HN 0.156 nan 8.250 nan 0.000 0.439 286 R N 1.368 121.771 120.500 -0.161 0.000 2.127 286 R HA -0.089 4.250 4.340 -0.000 0.000 0.238 286 R C 2.009 178.188 176.300 -0.201 0.000 1.134 286 R CA 0.958 56.969 56.100 -0.149 0.000 0.975 286 R CB -0.203 30.032 30.300 -0.109 0.000 0.865 286 R HN 0.151 nan 8.270 nan 0.000 0.447 287 L N 0.659 121.695 121.223 -0.311 0.000 2.265 287 L HA -0.179 4.161 4.340 -0.000 0.000 0.215 287 L C 2.080 178.851 176.870 -0.165 0.000 1.117 287 L CA 0.891 55.566 54.840 -0.275 0.000 0.782 287 L CB -0.293 41.548 42.059 -0.363 0.000 0.914 287 L HN 0.327 nan 8.230 nan 0.000 0.441 288 L N -0.685 120.424 121.223 -0.191 0.000 2.156 288 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 288 L C 2.513 179.351 176.870 -0.054 0.000 1.095 288 L CA 1.719 56.481 54.840 -0.131 0.000 0.770 288 L CB -0.563 41.409 42.059 -0.144 0.000 0.914 288 L HN 0.397 nan 8.230 nan 0.000 0.439 289 T N -4.981 109.532 114.554 -0.068 0.000 3.022 289 T HA 0.076 4.426 4.350 -0.000 0.000 0.250 289 T C 0.691 175.362 174.700 -0.049 0.000 1.060 289 T CA -0.240 61.832 62.100 -0.045 0.000 1.013 289 T CB 0.254 69.097 68.868 -0.042 0.000 0.982 289 T HN 0.116 nan 8.240 nan 0.000 0.508 290 E N 1.721 121.879 120.200 -0.070 0.000 2.175 290 E HA 0.332 4.682 4.350 -0.000 0.000 0.278 290 E C -0.943 175.587 176.600 -0.115 0.000 0.969 290 E CA -0.365 55.984 56.400 -0.084 0.000 0.796 290 E CB 1.250 30.898 29.700 -0.086 0.000 1.104 290 E HN 0.132 nan 8.360 nan 0.000 0.395 291 T N 2.871 117.331 114.554 -0.158 0.000 2.780 291 T HA 0.262 4.611 4.350 -0.000 0.000 0.294 291 T C -0.489 173.962 174.700 -0.415 0.000 0.949 291 T CA -0.362 61.567 62.100 -0.285 0.000 1.074 291 T CB 0.725 69.403 68.868 -0.316 0.000 0.910 291 T HN 0.142 nan 8.240 nan 0.000 0.501 292 V N 5.151 124.819 119.914 -0.409 0.000 2.407 292 V HA 0.382 4.502 4.120 -0.000 0.000 0.291 292 V C -0.724 175.170 176.094 -0.333 0.000 1.018 292 V CA -1.042 61.072 62.300 -0.309 0.000 0.842 292 V CB 0.638 32.387 31.823 -0.124 0.000 0.996 292 V HN 0.811 nan 8.190 nan 0.000 0.426 293 Y N 0.000 120.300 120.300 0.001 0.000 2.660 293 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 293 Y CA 0.000 58.099 58.100 -0.003 0.000 1.940 293 Y CB 0.000 38.461 38.460 0.002 0.000 1.050 293 Y HN 0.000 nan 8.280 nan 0.000 0.758