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 1idj_1_B DATA FIRST_RESID 1 DATA SEQUENCE VGVSGSAEGF AEGVTGGGDA TPVYPDTIDE LVSYLGDDEA RVIVLTKTFD DATA SEQUENCE FTDSEGTTTG TGcAPWGTAS AcQVAIDQDD WcENYEPDAP SVSVEYYNAG DATA SEQUENCE VLGITVTSNK SLIGEGSSGA IKGKGLRIVS GAENIIIQNI AVTDINPKYV DATA SEQUENCE WGGDAITLDD CDLVWIDHVT TARIGRQHYV LGTSADNRVS LTNNYIDGVS DATA SEQUENCE DYSATcDGYH YWGIYLDGDA DLVTMKGNYI YHTSGRSPKV QDNTLLHCVN DATA SEQUENCE NYFYDISGHA FEIGEGGYVL AEGNVFQNVD TVLETYEGAA FTVPSTTAGE DATA SEQUENCE VcSTYLGRDc VINGFGCSGT FSEDSTSFLS DFEGKNIASA SAYTSVASRV DATA SEQUENCE VANAGQGNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.108 176.094 0.023 0.000 1.182 1 V CA 0.000 62.325 62.300 0.042 0.000 1.235 1 V CB 0.000 31.867 31.823 0.073 0.000 1.184 2 G N 1.362 110.167 108.800 0.007 0.000 2.348 2 G HA2 0.507 4.467 3.960 0.000 0.000 0.296 2 G HA3 0.507 4.467 3.960 0.000 0.000 0.296 2 G C -1.342 173.559 174.900 0.002 0.000 1.258 2 G CA -0.229 44.869 45.100 -0.004 0.000 0.868 2 G HN 0.888 nan 8.290 nan 0.000 0.488 3 V N 1.232 121.159 119.914 0.021 0.000 2.529 3 V HA 0.424 4.544 4.120 0.000 0.000 0.292 3 V C 0.940 177.085 176.094 0.085 0.000 1.028 3 V CA 0.394 62.724 62.300 0.049 0.000 1.074 3 V CB 1.047 32.936 31.823 0.110 0.000 0.958 3 V HN 0.751 nan 8.190 nan 0.000 0.481 4 S N 4.178 119.924 115.700 0.077 0.000 2.499 4 S HA 0.685 5.155 4.470 0.000 0.000 0.279 4 S C 0.471 175.196 174.600 0.208 0.000 1.219 4 S CA 0.478 58.734 58.200 0.095 0.000 1.062 4 S CB 0.625 63.843 63.200 0.029 0.000 0.978 4 S HN 1.734 nan 8.310 nan 0.000 0.489 5 G N 3.299 112.207 108.800 0.181 0.000 2.598 5 G HA2 -0.102 3.858 3.960 0.000 0.000 0.244 5 G HA3 -0.102 3.858 3.960 0.000 0.000 0.244 5 G C -0.344 174.689 174.900 0.223 0.000 1.302 5 G CA -0.193 45.032 45.100 0.208 0.000 0.903 5 G HN 1.990 nan 8.290 nan 0.000 0.575 6 S N -1.400 114.345 115.700 0.075 0.000 2.550 6 S HA 0.870 5.340 4.470 0.000 0.000 0.270 6 S C -0.075 174.014 174.600 -0.850 0.000 1.145 6 S CA 0.503 58.535 58.200 -0.279 0.000 0.852 6 S CB 1.520 64.625 63.200 -0.157 0.000 1.119 6 S HN 2.512 nan 8.310 nan 0.000 0.465 7 A N 0.947 122.862 122.820 -1.510 0.000 2.511 7 A HA 0.489 4.809 4.320 0.000 0.000 0.242 7 A C 0.306 177.491 177.584 -0.665 0.000 1.069 7 A CA 0.061 51.120 52.037 -1.630 0.000 0.763 7 A CB -0.188 18.006 19.000 -1.343 0.000 1.001 7 A HN 0.860 nan 8.150 nan 0.000 0.498 8 E N 1.421 121.347 120.200 -0.456 0.000 2.207 8 E HA 0.563 4.913 4.350 0.000 0.000 0.270 8 E C 0.500 177.011 176.600 -0.148 0.000 0.927 8 E CA 0.201 56.474 56.400 -0.211 0.000 0.799 8 E CB 1.298 30.929 29.700 -0.115 0.000 1.172 8 E HN 1.640 nan 8.360 nan 0.000 0.404 9 G N 2.133 110.865 108.800 -0.114 0.000 2.482 9 G HA2 -0.305 3.655 3.960 0.000 0.000 0.214 9 G HA3 -0.305 3.655 3.960 0.000 0.000 0.214 9 G C 0.230 175.065 174.900 -0.108 0.000 1.271 9 G CA -0.103 44.911 45.100 -0.143 0.000 0.944 9 G HN 0.492 nan 8.290 nan 0.000 0.568 10 F N 1.106 121.111 119.950 0.090 0.000 2.154 10 F HA 0.118 4.645 4.527 0.000 0.000 0.301 10 F C 3.028 178.846 175.800 0.029 0.000 1.087 10 F CA 2.431 60.469 58.000 0.063 0.000 1.274 10 F CB -0.608 38.438 39.000 0.077 0.000 1.009 10 F HN 0.743 nan 8.300 nan 0.000 0.485 11 A N -0.359 122.572 122.820 0.185 0.000 2.327 11 A HA 0.014 4.334 4.320 0.000 0.000 0.228 11 A C 0.772 178.345 177.584 -0.019 0.000 1.275 11 A CA -0.222 51.873 52.037 0.096 0.000 0.875 11 A CB -1.083 17.992 19.000 0.125 0.000 0.925 11 A HN 0.319 nan 8.150 nan 0.000 0.493 12 E N -0.070 120.103 120.200 -0.045 0.000 2.493 12 E HA 0.274 4.624 4.350 0.000 0.000 0.255 12 E C 1.148 177.715 176.600 -0.054 0.000 0.999 12 E CA 0.883 57.220 56.400 -0.105 0.000 0.934 12 E CB -0.055 29.599 29.700 -0.075 0.000 0.940 12 E HN 0.598 nan 8.360 nan 0.000 0.473 13 G N 2.670 111.424 108.800 -0.076 0.000 2.296 13 G HA2 -0.253 3.707 3.960 0.000 0.000 0.188 13 G HA3 -0.253 3.707 3.960 0.000 0.000 0.188 13 G C 0.213 175.114 174.900 0.001 0.000 1.000 13 G CA -0.185 44.900 45.100 -0.026 0.000 0.672 13 G HN 0.831 nan 8.290 nan 0.000 0.483 14 V N 0.756 120.675 119.914 0.008 0.000 2.788 14 V HA 0.581 4.701 4.120 0.000 0.000 0.307 14 V C 1.235 177.384 176.094 0.091 0.000 1.069 14 V CA 1.485 63.831 62.300 0.077 0.000 1.173 14 V CB 1.026 32.947 31.823 0.163 0.000 0.925 14 V HN 0.984 nan 8.190 nan 0.000 0.492 15 T N -0.245 114.367 114.554 0.096 0.000 2.969 15 T HA 0.517 4.867 4.350 0.000 0.000 0.258 15 T C 1.295 176.052 174.700 0.095 0.000 0.962 15 T CA 0.891 63.045 62.100 0.089 0.000 0.903 15 T CB 0.146 69.048 68.868 0.057 0.000 1.177 15 T HN 2.069 nan 8.240 nan 0.000 0.511 16 G N 1.538 110.397 108.800 0.098 0.000 2.591 16 G HA2 -0.207 3.753 3.960 0.000 0.000 0.298 16 G HA3 -0.207 3.753 3.960 0.000 0.000 0.298 16 G C 1.086 176.013 174.900 0.046 0.000 1.195 16 G CA 0.180 45.326 45.100 0.076 0.000 0.989 16 G HN 1.143 nan 8.290 nan 0.000 0.551 17 G N 0.664 109.480 108.800 0.027 0.000 2.848 17 G HA2 0.483 4.443 3.960 0.000 0.000 0.208 17 G HA3 0.483 4.443 3.960 0.000 0.000 0.208 17 G C 1.830 176.738 174.900 0.014 0.000 1.152 17 G CA 1.551 46.657 45.100 0.010 0.000 0.789 17 G HN 2.571 nan 8.290 nan 0.000 0.531 18 G N 0.714 109.531 108.800 0.027 0.000 2.531 18 G HA2 -0.288 3.672 3.960 0.000 0.000 0.274 18 G HA3 -0.288 3.672 3.960 0.000 0.000 0.274 18 G C 0.213 175.124 174.900 0.020 0.000 1.159 18 G CA 0.294 45.410 45.100 0.028 0.000 0.969 18 G HN 0.244 nan 8.290 nan 0.000 0.554 19 D N 2.162 122.571 120.400 0.016 0.000 2.525 19 D HA 0.504 5.144 4.640 0.000 0.000 0.229 19 D C 1.145 177.448 176.300 0.005 0.000 1.202 19 D CA 0.696 54.703 54.000 0.012 0.000 0.828 19 D CB 0.125 40.935 40.800 0.016 0.000 1.008 19 D HN 0.828 nan 8.370 nan 0.000 0.493 20 A N 0.478 123.296 122.820 -0.003 0.000 2.445 20 A HA 0.226 4.546 4.320 0.000 0.000 0.242 20 A C 0.789 178.362 177.584 -0.019 0.000 1.075 20 A CA 0.052 52.082 52.037 -0.010 0.000 0.777 20 A CB 0.198 19.187 19.000 -0.019 0.000 1.013 20 A HN 0.053 nan 8.150 nan 0.000 0.493 21 T N 4.476 119.023 114.554 -0.013 0.000 2.829 21 T HA 0.295 4.645 4.350 0.000 0.000 0.293 21 T C -2.204 172.474 174.700 -0.036 0.000 0.970 21 T CA 0.015 62.111 62.100 -0.005 0.000 1.168 21 T CB -0.196 68.679 68.868 0.011 0.000 0.911 21 T HN 0.478 nan 8.240 nan 0.000 0.535 22 P HA 0.169 nan 4.420 nan 0.000 0.265 22 P C -0.491 176.739 177.300 -0.116 0.000 1.193 22 P CA -0.366 62.660 63.100 -0.124 0.000 0.765 22 P CB 0.333 31.982 31.700 -0.085 0.000 0.823 23 V N 1.574 121.296 119.914 -0.321 0.000 2.667 23 V HA 0.548 4.669 4.120 0.000 0.000 0.308 23 V C -1.237 174.649 176.094 -0.347 0.000 1.048 23 V CA -0.768 61.361 62.300 -0.286 0.000 0.928 23 V CB 1.546 32.935 31.823 -0.723 0.000 1.004 23 V HN 0.289 nan 8.190 nan 0.000 0.444 24 Y N 3.275 123.541 120.300 -0.057 0.000 2.555 24 Y HA 0.609 5.159 4.550 0.000 0.000 0.326 24 Y C -2.424 173.570 175.900 0.158 0.000 0.984 24 Y CA -2.603 55.525 58.100 0.046 0.000 1.298 24 Y CB 1.288 39.780 38.460 0.052 0.000 1.094 24 Y HN 0.550 nan 8.280 nan 0.000 0.500 25 P HA 0.073 nan 4.420 nan 0.000 0.268 25 P C 0.064 177.639 177.300 0.458 0.000 1.205 25 P CA 0.219 63.568 63.100 0.415 0.000 0.771 25 P CB 1.287 33.166 31.700 0.299 0.000 0.858 26 D N -0.372 120.224 120.400 0.327 0.000 2.431 26 D HA 0.015 4.655 4.640 0.000 0.000 0.227 26 D C 0.695 177.085 176.300 0.149 0.000 1.030 26 D CA 0.984 55.099 54.000 0.191 0.000 0.897 26 D CB 0.330 41.195 40.800 0.109 0.000 1.058 26 D HN 0.454 nan 8.370 nan 0.000 0.500 27 T N -1.510 113.172 114.554 0.212 0.000 2.930 27 T HA 0.433 4.783 4.350 0.000 0.000 0.290 27 T C 1.667 176.510 174.700 0.237 0.000 1.052 27 T CA -0.874 61.307 62.100 0.135 0.000 1.017 27 T CB 1.736 70.625 68.868 0.035 0.000 1.137 27 T HN -0.006 nan 8.240 nan 0.000 0.511 28 I N -1.290 119.332 120.570 0.087 0.000 2.454 28 I HA -0.060 4.110 4.170 0.000 0.000 0.254 28 I C 1.572 177.701 176.117 0.019 0.000 1.156 28 I CA 1.239 62.513 61.300 -0.043 0.000 1.433 28 I CB -0.507 37.073 38.000 -0.699 0.000 1.082 28 I HN 0.535 nan 8.210 nan 0.000 0.432 29 D N 1.692 122.090 120.400 -0.004 0.000 2.117 29 D HA -0.176 4.464 4.640 0.000 0.000 0.197 29 D C 2.062 178.335 176.300 -0.044 0.000 0.987 29 D CA 1.662 55.658 54.000 -0.008 0.000 0.829 29 D CB -0.001 40.784 40.800 -0.025 0.000 0.961 29 D HN 0.596 nan 8.370 nan 0.000 0.460 30 E N 0.415 120.587 120.200 -0.046 0.000 2.051 30 E HA -0.165 4.185 4.350 0.000 0.000 0.192 30 E C 2.153 178.655 176.600 -0.164 0.000 0.991 30 E CA 0.322 56.617 56.400 -0.174 0.000 0.799 30 E CB -0.055 29.634 29.700 -0.020 0.000 0.748 30 E HN 0.080 nan 8.360 nan 0.000 0.449 31 L N 0.866 122.093 121.223 0.006 0.000 2.012 31 L HA -0.188 4.152 4.340 0.000 0.000 0.210 31 L C 2.234 179.116 176.870 0.020 0.000 1.073 31 L CA 1.519 56.352 54.840 -0.010 0.000 0.748 31 L CB -0.461 41.467 42.059 -0.219 0.000 0.891 31 L HN -0.041 nan 8.230 nan 0.000 0.431 32 V N -0.901 119.044 119.914 0.052 0.000 2.332 32 V HA -0.286 3.834 4.120 0.000 0.000 0.248 32 V C 2.601 178.686 176.094 -0.014 0.000 1.055 32 V CA 1.872 64.199 62.300 0.045 0.000 1.038 32 V CB -0.841 31.040 31.823 0.097 0.000 0.651 32 V HN 0.517 nan 8.190 nan 0.000 0.450 33 S N -1.150 114.496 115.700 -0.090 0.000 2.359 33 S HA -0.213 4.257 4.470 0.000 0.000 0.224 33 S C 1.904 176.448 174.600 -0.093 0.000 1.035 33 S CA 1.857 59.968 58.200 -0.150 0.000 1.018 33 S CB -0.447 62.573 63.200 -0.301 0.000 0.876 33 S HN 0.604 nan 8.310 nan 0.000 0.448 34 Y N 1.595 121.887 120.300 -0.013 0.000 2.224 34 Y HA 0.011 4.561 4.550 0.000 0.000 0.289 34 Y C 2.094 177.974 175.900 -0.033 0.000 1.146 34 Y CA 0.284 58.368 58.100 -0.026 0.000 1.182 34 Y CB -0.756 37.679 38.460 -0.042 0.000 0.983 34 Y HN 0.179 nan 8.280 nan 0.000 0.524 35 L N -1.530 119.760 121.223 0.111 0.000 2.109 35 L HA -0.073 4.267 4.340 0.000 0.000 0.207 35 L C 2.250 179.136 176.870 0.027 0.000 1.086 35 L CA 1.318 56.182 54.840 0.040 0.000 0.760 35 L CB -0.705 41.353 42.059 -0.003 0.000 0.910 35 L HN 0.250 nan 8.230 nan 0.000 0.437 36 G N -1.512 107.301 108.800 0.022 0.000 3.284 36 G HA2 -0.015 3.946 3.960 0.000 0.000 0.236 36 G HA3 -0.015 3.946 3.960 0.000 0.000 0.236 36 G C 0.088 175.000 174.900 0.022 0.000 1.158 36 G CA -0.307 44.801 45.100 0.013 0.000 0.774 36 G HN 0.187 nan 8.290 nan 0.000 0.545 37 D N -0.537 119.889 120.400 0.043 0.000 2.312 37 D HA 0.090 4.730 4.640 0.000 0.000 0.244 37 D C 0.981 177.305 176.300 0.040 0.000 1.328 37 D CA 0.231 54.262 54.000 0.053 0.000 0.965 37 D CB 0.765 41.627 40.800 0.104 0.000 1.140 37 D HN -0.063 nan 8.370 nan 0.000 0.523 38 D N -0.783 119.642 120.400 0.041 0.000 2.423 38 D HA 0.012 4.652 4.640 0.000 0.000 0.212 38 D C -0.201 176.118 176.300 0.033 0.000 1.060 38 D CA 0.261 54.279 54.000 0.031 0.000 0.872 38 D CB 0.469 41.285 40.800 0.026 0.000 1.012 38 D HN 0.330 nan 8.370 nan 0.000 0.503 39 E N 0.957 121.182 120.200 0.042 0.000 2.283 39 E HA 0.467 4.817 4.350 0.000 0.000 0.271 39 E C -0.192 176.426 176.600 0.030 0.000 1.031 39 E CA -0.564 55.858 56.400 0.037 0.000 0.868 39 E CB 1.330 31.056 29.700 0.044 0.000 1.094 39 E HN -0.078 nan 8.360 nan 0.000 0.401 40 A N 3.557 126.389 122.820 0.020 0.000 2.484 40 A HA 0.207 4.527 4.320 0.000 0.000 0.268 40 A C 0.081 177.663 177.584 -0.004 0.000 1.114 40 A CA -0.154 51.890 52.037 0.012 0.000 0.780 40 A CB 0.003 19.010 19.000 0.012 0.000 1.061 40 A HN 0.277 nan 8.150 nan 0.000 0.505 41 R N 1.482 121.973 120.500 -0.015 0.000 2.778 41 R HA 0.623 4.963 4.340 0.000 0.000 0.277 41 R C -1.281 174.971 176.300 -0.080 0.000 0.977 41 R CA -0.889 55.175 56.100 -0.060 0.000 0.950 41 R CB 1.760 32.024 30.300 -0.060 0.000 1.165 41 R HN 0.374 nan 8.270 nan 0.000 0.474 42 V N 3.896 123.730 119.914 -0.133 0.000 2.380 42 V HA 0.351 4.471 4.120 0.000 0.000 0.268 42 V C -0.143 175.811 176.094 -0.234 0.000 1.008 42 V CA -0.550 61.666 62.300 -0.140 0.000 0.823 42 V CB 0.903 32.662 31.823 -0.107 0.000 1.053 42 V HN 0.535 nan 8.190 nan 0.000 0.446 43 I N 4.242 124.676 120.570 -0.228 0.000 2.325 43 I HA 0.341 4.512 4.170 0.000 0.000 0.291 43 I C -0.067 175.882 176.117 -0.279 0.000 1.019 43 I CA -0.360 60.769 61.300 -0.286 0.000 1.302 43 I CB 1.456 39.337 38.000 -0.199 0.000 1.401 43 I HN 0.213 nan 8.210 nan 0.000 0.485 44 V N 7.621 127.290 119.914 -0.409 0.000 2.370 44 V HA 0.325 4.445 4.120 0.000 0.000 0.279 44 V C 0.182 176.181 176.094 -0.159 0.000 1.029 44 V CA -0.622 61.466 62.300 -0.354 0.000 0.870 44 V CB 1.278 32.713 31.823 -0.646 0.000 0.984 44 V HN 0.475 nan 8.190 nan 0.000 0.451 45 L N 5.232 126.437 121.223 -0.030 0.000 2.260 45 L HA 0.346 4.687 4.340 0.000 0.000 0.289 45 L C 1.208 178.199 176.870 0.202 0.000 1.057 45 L CA -0.118 54.815 54.840 0.155 0.000 0.811 45 L CB 1.340 43.474 42.059 0.125 0.000 1.184 45 L HN 0.851 nan 8.230 nan 0.000 0.429 46 T N -0.859 113.862 114.554 0.278 0.000 3.092 46 T HA 0.208 4.558 4.350 0.000 0.000 0.258 46 T C 0.205 174.975 174.700 0.117 0.000 1.031 46 T CA -0.328 61.886 62.100 0.190 0.000 0.925 46 T CB 0.024 69.024 68.868 0.220 0.000 1.036 46 T HN 0.695 nan 8.240 nan 0.000 0.544 47 K N -0.814 119.663 120.400 0.128 0.000 2.680 47 K HA 0.437 4.757 4.320 0.000 0.000 0.295 47 K C -1.606 174.990 176.600 -0.007 0.000 1.052 47 K CA -0.985 55.287 56.287 -0.025 0.000 0.863 47 K CB 0.341 32.728 32.500 -0.188 0.000 1.549 47 K HN -0.180 nan 8.250 nan 0.000 0.391 48 T N 1.546 116.048 114.554 -0.087 0.000 2.749 48 T HA 0.390 4.740 4.350 0.000 0.000 0.295 48 T C -1.011 173.610 174.700 -0.132 0.000 0.936 48 T CA -0.175 61.925 62.100 -0.000 0.000 1.060 48 T CB -0.289 68.574 68.868 -0.009 0.000 0.904 48 T HN 0.256 nan 8.240 nan 0.000 0.500 49 F N 2.761 122.738 119.950 0.045 0.000 2.313 49 F HA 0.277 4.804 4.527 0.000 0.000 0.369 49 F C 0.709 176.538 175.800 0.048 0.000 1.109 49 F CA -1.332 56.679 58.000 0.017 0.000 1.132 49 F CB 0.652 39.719 39.000 0.111 0.000 1.291 49 F HN 0.399 nan 8.300 nan 0.000 0.496 50 D N 2.869 123.278 120.400 0.015 0.000 2.295 50 D HA 0.184 4.824 4.640 0.000 0.000 0.248 50 D C 0.082 176.338 176.300 -0.073 0.000 1.154 50 D CA 0.095 54.109 54.000 0.023 0.000 0.857 50 D CB 0.520 41.292 40.800 -0.047 0.000 1.117 50 D HN 0.323 nan 8.370 nan 0.000 0.468 51 F N 1.158 121.100 119.950 -0.013 0.000 2.720 51 F HA 0.033 4.560 4.527 0.000 0.000 0.301 51 F C 2.279 178.035 175.800 -0.073 0.000 1.103 51 F CA -0.130 57.859 58.000 -0.019 0.000 1.291 51 F CB -0.046 38.954 39.000 -0.001 0.000 1.086 51 F HN 0.292 nan 8.300 nan 0.000 0.592 52 T N 0.592 115.153 114.554 0.012 0.000 2.522 52 T HA -0.328 4.022 4.350 0.000 0.000 0.253 52 T C 1.241 175.770 174.700 -0.285 0.000 1.218 52 T CA 2.376 64.317 62.100 -0.265 0.000 1.155 52 T CB -0.594 67.990 68.868 -0.474 0.000 0.855 52 T HN 0.374 nan 8.240 nan 0.000 0.435 53 D N 0.791 121.090 120.400 -0.169 0.000 2.368 53 D HA 0.141 4.781 4.640 0.000 0.000 0.218 53 D C 1.751 178.099 176.300 0.080 0.000 1.112 53 D CA 0.648 54.688 54.000 0.066 0.000 0.834 53 D CB -0.570 40.304 40.800 0.124 0.000 0.953 53 D HN 0.495 nan 8.370 nan 0.000 0.505 54 S N 0.289 116.024 115.700 0.058 0.000 2.440 54 S HA -0.175 4.295 4.470 0.000 0.000 0.238 54 S C 1.194 175.842 174.600 0.080 0.000 1.010 54 S CA 0.682 58.914 58.200 0.054 0.000 0.972 54 S CB -0.386 62.850 63.200 0.060 0.000 0.774 54 S HN 0.360 nan 8.310 nan 0.000 0.501 55 E N 0.677 120.941 120.200 0.107 0.000 2.734 55 E HA 0.445 4.795 4.350 0.000 0.000 0.211 55 E C 0.792 177.437 176.600 0.075 0.000 0.991 55 E CA -0.080 56.373 56.400 0.088 0.000 1.065 55 E CB 0.791 30.549 29.700 0.097 0.000 1.047 55 E HN 0.586 nan 8.360 nan 0.000 0.470 56 G N 0.838 109.693 108.800 0.092 0.000 2.642 56 G HA2 -0.237 3.723 3.960 0.000 0.000 0.231 56 G HA3 -0.237 3.723 3.960 0.000 0.000 0.231 56 G C -0.150 174.773 174.900 0.038 0.000 1.338 56 G CA -0.295 44.840 45.100 0.060 0.000 0.883 56 G HN 0.125 nan 8.290 nan 0.000 0.570 57 T N 0.411 114.911 114.554 -0.090 0.000 2.893 57 T HA 0.716 5.067 4.350 0.000 0.000 0.293 57 T C -0.335 174.166 174.700 -0.332 0.000 1.027 57 T CA 0.199 62.144 62.100 -0.258 0.000 0.988 57 T CB 1.942 70.633 68.868 -0.293 0.000 1.043 57 T HN 0.848 nan 8.240 nan 0.000 0.461 58 T N 2.421 116.618 114.554 -0.594 0.000 2.829 58 T HA 0.613 4.963 4.350 0.000 0.000 0.280 58 T C -0.378 173.968 174.700 -0.591 0.000 0.999 58 T CA -0.550 61.189 62.100 -0.603 0.000 0.983 58 T CB 1.513 69.920 68.868 -0.769 0.000 0.968 58 T HN 0.503 nan 8.240 nan 0.000 0.446 59 T N 2.204 116.572 114.554 -0.309 0.000 2.797 59 T HA 0.778 5.128 4.350 0.000 0.000 0.279 59 T C 0.245 174.885 174.700 -0.100 0.000 0.991 59 T CA -0.502 61.486 62.100 -0.188 0.000 0.979 59 T CB 1.516 70.309 68.868 -0.125 0.000 0.943 59 T HN 0.884 nan 8.240 nan 0.000 0.444 60 G N 1.270 110.050 108.800 -0.035 0.000 2.650 60 G HA2 0.580 4.540 3.960 0.000 0.000 0.310 60 G HA3 0.580 4.540 3.960 0.000 0.000 0.310 60 G C -1.393 173.528 174.900 0.035 0.000 1.270 60 G CA -0.627 44.482 45.100 0.014 0.000 0.810 60 G HN 0.567 nan 8.290 nan 0.000 0.493 61 T N 0.341 114.922 114.554 0.045 0.000 2.791 61 T HA 0.670 5.020 4.350 0.000 0.000 0.288 61 T C 0.504 175.246 174.700 0.070 0.000 0.999 61 T CA 0.292 62.423 62.100 0.052 0.000 0.952 61 T CB 1.230 70.121 68.868 0.039 0.000 0.938 61 T HN 0.942 nan 8.240 nan 0.000 0.444 62 G N 0.912 109.765 108.800 0.088 0.000 3.039 62 G HA2 0.716 4.676 3.960 0.000 0.000 0.159 62 G HA3 0.716 4.676 3.960 0.000 0.000 0.159 62 G C -0.427 174.544 174.900 0.117 0.000 1.284 62 G CA -0.531 44.639 45.100 0.117 0.000 0.996 62 G HN 1.056 nan 8.290 nan 0.000 0.592 63 c N -3.227 115.457 118.600 0.140 0.000 3.239 63 c HA 0.857 5.428 4.570 0.000 0.000 0.317 63 c C -0.154 173.977 174.090 0.068 0.000 1.310 63 c CA -0.571 55.813 56.329 0.092 0.000 1.371 63 c CB 1.133 43.689 42.510 0.077 0.000 1.714 63 c HN 1.348 nan 8.230 nan 0.000 0.473 64 A N 2.602 125.429 122.820 0.012 0.000 2.644 64 A HA 0.722 5.042 4.320 0.000 0.000 0.343 64 A C -1.477 176.024 177.584 -0.140 0.000 1.324 64 A CA -1.036 50.995 52.037 -0.009 0.000 0.846 64 A CB 0.146 19.180 19.000 0.055 0.000 1.128 64 A HN 0.833 nan 8.150 nan 0.000 0.484 65 P HA 0.007 nan 4.420 nan 0.000 0.245 65 P C 0.033 176.989 177.300 -0.572 0.000 1.206 65 P CA 0.565 63.314 63.100 -0.585 0.000 0.781 65 P CB 0.187 31.364 31.700 -0.872 0.000 0.994 66 W N 0.760 122.112 121.300 0.086 0.000 2.966 66 W HA 0.519 5.179 4.660 0.000 0.000 0.406 66 W C 0.496 177.036 176.519 0.036 0.000 1.027 66 W CA 0.285 57.657 57.345 0.046 0.000 1.930 66 W CB 0.330 29.813 29.460 0.038 0.000 1.144 66 W HN -0.009 nan 8.180 nan 0.000 0.626 67 G N 0.612 109.499 108.800 0.146 0.000 2.539 67 G HA2 -0.143 3.817 3.960 0.000 0.000 0.686 67 G HA3 -0.143 3.817 3.960 0.000 0.000 0.686 67 G C 0.291 175.258 174.900 0.112 0.000 1.258 67 G CA -0.258 44.910 45.100 0.114 0.000 0.846 67 G HN -0.024 nan 8.290 nan 0.000 0.647 68 T N -1.688 112.916 114.554 0.083 0.000 3.105 68 T HA 0.668 5.018 4.350 0.000 0.000 0.253 68 T C 1.173 175.924 174.700 0.084 0.000 1.047 68 T CA 1.379 63.527 62.100 0.080 0.000 0.944 68 T CB 0.483 69.386 68.868 0.058 0.000 1.016 68 T HN 2.093 nan 8.240 nan 0.000 0.544 69 A N 1.849 124.722 122.820 0.089 0.000 2.407 69 A HA 0.525 4.845 4.320 0.000 0.000 0.248 69 A C 1.676 179.323 177.584 0.106 0.000 1.082 69 A CA -0.029 52.058 52.037 0.083 0.000 0.785 69 A CB 0.286 19.330 19.000 0.073 0.000 1.020 69 A HN 0.520 nan 8.150 nan 0.000 0.489 70 S N 1.440 117.199 115.700 0.100 0.000 2.469 70 S HA -0.061 4.409 4.470 0.000 0.000 0.238 70 S C 1.517 176.215 174.600 0.163 0.000 0.998 70 S CA 1.108 59.391 58.200 0.138 0.000 0.957 70 S CB -0.346 62.918 63.200 0.108 0.000 0.764 70 S HN 1.221 nan 8.310 nan 0.000 0.514 71 A N 0.129 123.008 122.820 0.099 0.000 2.123 71 A HA 0.288 4.608 4.320 0.000 0.000 0.214 71 A C 1.152 178.815 177.584 0.132 0.000 1.152 71 A CA 0.069 52.139 52.037 0.055 0.000 0.728 71 A CB -0.718 18.294 19.000 0.020 0.000 0.814 71 A HN 0.625 nan 8.150 nan 0.000 0.464 72 c N 0.907 119.612 118.600 0.175 0.000 2.534 72 c HA 0.517 5.087 4.570 0.000 0.000 0.385 72 c C 0.498 174.734 174.090 0.244 0.000 1.264 72 c CA -0.782 55.666 56.329 0.198 0.000 2.342 72 c CB 0.538 43.176 42.510 0.213 0.000 2.564 72 c HN 0.721 nan 8.230 nan 0.000 0.603 73 Q N 1.309 121.244 119.800 0.225 0.000 2.257 73 Q HA 0.776 5.116 4.340 0.000 0.000 0.262 73 Q C -0.530 175.657 176.000 0.312 0.000 0.997 73 Q CA -0.602 55.288 55.803 0.143 0.000 0.873 73 Q CB 1.301 30.096 28.738 0.096 0.000 1.312 73 Q HN 0.671 nan 8.270 nan 0.000 0.450 74 V N -1.855 118.167 119.914 0.180 0.000 3.267 74 V HA 0.964 5.084 4.120 0.000 0.000 0.317 74 V C -0.467 175.842 176.094 0.358 0.000 1.131 74 V CA -0.740 61.744 62.300 0.305 0.000 1.031 74 V CB 1.159 33.109 31.823 0.211 0.000 1.159 74 V HN 0.990 nan 8.190 nan 0.000 0.454 75 A N 0.974 123.971 122.820 0.296 0.000 2.342 75 A HA 0.815 5.135 4.320 0.000 0.000 0.323 75 A C -0.486 177.220 177.584 0.204 0.000 1.125 75 A CA -0.786 51.378 52.037 0.212 0.000 0.785 75 A CB 0.727 19.815 19.000 0.146 0.000 1.221 75 A HN 0.827 nan 8.150 nan 0.000 0.463 76 I N 1.592 122.235 120.570 0.121 0.000 2.496 76 I HA 0.045 4.215 4.170 0.000 0.000 0.285 76 I C 0.104 176.275 176.117 0.091 0.000 1.080 76 I CA -0.120 61.178 61.300 -0.004 0.000 1.404 76 I CB 0.975 38.807 38.000 -0.280 0.000 1.403 76 I HN 0.666 nan 8.210 nan 0.000 0.539 77 D N 6.700 127.157 120.400 0.095 0.000 2.662 77 D HA -0.043 4.597 4.640 0.000 0.000 0.228 77 D C 0.116 176.430 176.300 0.022 0.000 1.093 77 D CA 0.169 54.246 54.000 0.129 0.000 1.075 77 D CB -0.007 40.862 40.800 0.115 0.000 1.122 77 D HN 0.407 nan 8.370 nan 0.000 0.475 78 Q N 1.435 121.168 119.800 -0.110 0.000 2.267 78 Q HA 0.108 4.448 4.340 0.000 0.000 0.255 78 Q C -0.088 175.770 176.000 -0.236 0.000 0.923 78 Q CA -0.312 55.325 55.803 -0.276 0.000 0.925 78 Q CB 0.633 29.017 28.738 -0.590 0.000 1.195 78 Q HN 0.307 nan 8.270 nan 0.000 0.417 79 D N 3.453 123.762 120.400 -0.152 0.000 2.811 79 D HA -0.219 4.421 4.640 0.000 0.000 0.231 79 D C -0.598 175.720 176.300 0.031 0.000 1.157 79 D CA 1.192 55.146 54.000 -0.078 0.000 0.716 79 D CB -0.472 40.248 40.800 -0.132 0.000 1.077 79 D HN 0.894 nan 8.370 nan 0.000 0.428 80 D N -2.421 118.009 120.400 0.050 0.000 3.012 80 D HA -0.244 4.397 4.640 0.000 0.000 0.222 80 D C 0.861 177.267 176.300 0.175 0.000 1.167 80 D CA 1.293 55.344 54.000 0.085 0.000 0.854 80 D CB -1.358 39.467 40.800 0.042 0.000 1.107 80 D HN 0.683 nan 8.370 nan 0.000 0.421 81 W N 0.489 121.816 121.300 0.046 0.000 2.302 81 W HA -0.378 4.282 4.660 0.000 0.000 0.320 81 W C 2.366 179.036 176.519 0.252 0.000 1.241 81 W CA 2.384 59.847 57.345 0.197 0.000 1.264 81 W CB -0.790 28.719 29.460 0.083 0.000 1.154 81 W HN 0.341 nan 8.180 nan 0.000 0.483 82 c N -0.376 118.399 118.600 0.293 0.000 2.398 82 c HA -0.238 4.332 4.570 0.000 0.000 0.276 82 c C 2.572 176.621 174.090 -0.068 0.000 1.222 82 c CA 1.613 57.974 56.329 0.054 0.000 1.746 82 c CB -1.550 41.048 42.510 0.146 0.000 2.039 82 c HN 0.525 nan 8.230 nan 0.000 0.470 83 E N 1.564 121.755 120.200 -0.013 0.000 2.077 83 E HA -0.192 4.158 4.350 0.000 0.000 0.193 83 E C 1.044 177.575 176.600 -0.114 0.000 0.989 83 E CA 1.581 57.950 56.400 -0.052 0.000 0.800 83 E CB -0.095 29.591 29.700 -0.023 0.000 0.746 83 E HN 0.862 nan 8.360 nan 0.000 0.452 84 N N -1.480 117.133 118.700 -0.144 0.000 2.321 84 N HA 0.045 4.786 4.740 0.000 0.000 0.242 84 N C -0.291 174.851 175.510 -0.613 0.000 1.141 84 N CA 0.085 52.953 53.050 -0.302 0.000 0.864 84 N CB 0.284 38.602 38.487 -0.281 0.000 1.100 84 N HN 0.173 nan 8.380 nan 0.000 0.510 85 Y N -0.320 119.748 120.300 -0.386 0.000 2.589 85 Y HA 0.322 4.872 4.550 0.000 0.000 0.274 85 Y C 0.019 175.635 175.900 -0.475 0.000 1.177 85 Y CA -0.191 57.599 58.100 -0.517 0.000 1.123 85 Y CB 0.898 38.733 38.460 -1.042 0.000 1.330 85 Y HN 0.010 nan 8.280 nan 0.000 0.518 86 E N 0.410 120.406 120.200 -0.340 0.000 4.129 86 E HA 0.275 4.625 4.350 0.000 0.000 0.222 86 E C -2.422 174.071 176.600 -0.178 0.000 1.179 86 E CA -1.278 54.960 56.400 -0.270 0.000 1.334 86 E CB 0.890 30.376 29.700 -0.357 0.000 1.202 86 E HN 0.207 nan 8.360 nan 0.000 0.428 87 P HA -0.128 nan 4.420 nan 0.000 0.231 87 P C 0.720 177.972 177.300 -0.079 0.000 1.158 87 P CA 1.116 64.155 63.100 -0.102 0.000 0.763 87 P CB 0.255 31.895 31.700 -0.100 0.000 0.805 88 D N -1.799 118.549 120.400 -0.087 0.000 2.379 88 D HA 0.107 4.747 4.640 0.000 0.000 0.208 88 D C 0.602 176.861 176.300 -0.068 0.000 1.065 88 D CA -0.133 53.826 54.000 -0.068 0.000 0.848 88 D CB 0.014 40.775 40.800 -0.065 0.000 0.949 88 D HN -0.007 nan 8.370 nan 0.000 0.509 89 A N 2.059 124.826 122.820 -0.089 0.000 2.440 89 A HA 0.433 4.753 4.320 0.000 0.000 0.251 89 A C -2.324 175.233 177.584 -0.045 0.000 1.089 89 A CA -0.964 51.021 52.037 -0.087 0.000 0.779 89 A CB -0.024 18.897 19.000 -0.133 0.000 1.022 89 A HN -0.041 nan 8.150 nan 0.000 0.492 90 P HA 0.183 nan 4.420 nan 0.000 0.271 90 P C -0.062 177.245 177.300 0.010 0.000 1.216 90 P CA -0.064 63.033 63.100 -0.005 0.000 0.771 90 P CB 0.786 32.488 31.700 0.004 0.000 0.864 91 S N 1.711 117.421 115.700 0.018 0.000 2.576 91 S HA 0.481 4.951 4.470 0.000 0.000 0.276 91 S C -0.070 174.556 174.600 0.045 0.000 1.339 91 S CA -0.538 57.682 58.200 0.033 0.000 1.039 91 S CB 0.887 64.104 63.200 0.028 0.000 0.902 91 S HN 0.377 nan 8.310 nan 0.000 0.516 92 V N 1.254 121.206 119.914 0.063 0.000 3.087 92 V HA 0.547 4.667 4.120 0.000 0.000 0.306 92 V C -0.510 175.635 176.094 0.085 0.000 1.187 92 V CA -0.690 61.655 62.300 0.075 0.000 0.999 92 V CB 2.491 34.370 31.823 0.094 0.000 1.049 92 V HN 1.105 nan 8.190 nan 0.000 0.431 93 S N 3.559 119.307 115.700 0.079 0.000 2.548 93 S HA 0.594 5.064 4.470 0.000 0.000 0.277 93 S C -0.362 174.304 174.600 0.110 0.000 1.315 93 S CA -0.146 58.098 58.200 0.072 0.000 1.050 93 S CB 1.184 64.415 63.200 0.051 0.000 0.918 93 S HN 1.284 nan 8.310 nan 0.000 0.497 94 V N 0.609 120.570 119.914 0.078 0.000 2.735 94 V HA 0.759 4.879 4.120 0.000 0.000 0.310 94 V C -0.712 175.351 176.094 -0.050 0.000 1.061 94 V CA -0.749 61.576 62.300 0.041 0.000 0.913 94 V CB 1.863 33.642 31.823 -0.073 0.000 1.005 94 V HN 0.902 nan 8.190 nan 0.000 0.428 95 E N 3.323 123.458 120.200 -0.107 0.000 2.283 95 E HA 0.600 4.950 4.350 0.000 0.000 0.258 95 E C -1.981 174.487 176.600 -0.220 0.000 0.893 95 E CA -0.606 55.682 56.400 -0.187 0.000 0.798 95 E CB 1.933 31.567 29.700 -0.110 0.000 1.242 95 E HN 0.916 nan 8.360 nan 0.000 0.414 96 Y N 1.226 121.288 120.300 -0.397 0.000 2.609 96 Y HA 0.535 5.085 4.550 0.000 0.000 0.342 96 Y C -1.466 174.276 175.900 -0.263 0.000 1.058 96 Y CA -1.437 56.468 58.100 -0.325 0.000 1.055 96 Y CB 0.489 38.727 38.460 -0.369 0.000 1.292 96 Y HN 0.228 nan 8.280 nan 0.000 0.476 97 Y N 1.653 122.031 120.300 0.130 0.000 2.319 97 Y HA 0.243 4.793 4.550 0.000 0.000 0.328 97 Y C 0.903 176.879 175.900 0.127 0.000 1.133 97 Y CA -0.025 58.114 58.100 0.065 0.000 1.265 97 Y CB 0.890 39.406 38.460 0.094 0.000 1.218 97 Y HN 0.719 nan 8.280 nan 0.000 0.508 98 N N 1.787 120.599 118.700 0.188 0.000 2.244 98 N HA -0.149 4.591 4.740 0.000 0.000 0.183 98 N C 1.879 177.489 175.510 0.166 0.000 1.016 98 N CA 1.067 54.214 53.050 0.162 0.000 0.866 98 N CB -0.039 38.491 38.487 0.072 0.000 0.980 98 N HN 0.809 nan 8.380 nan 0.000 0.430 99 A N 0.513 123.438 122.820 0.175 0.000 1.948 99 A HA -0.101 4.219 4.320 0.000 0.000 0.220 99 A C 2.326 179.958 177.584 0.080 0.000 1.177 99 A CA 1.918 54.034 52.037 0.132 0.000 0.636 99 A CB -1.267 17.832 19.000 0.166 0.000 0.815 99 A HN 0.394 nan 8.150 nan 0.000 0.449 100 G N -0.855 108.015 108.800 0.117 0.000 2.421 100 G HA2 -0.013 3.947 3.960 0.000 0.000 0.217 100 G HA3 -0.013 3.947 3.960 0.000 0.000 0.217 100 G C 1.451 176.376 174.900 0.042 0.000 1.143 100 G CA 0.966 46.106 45.100 0.067 0.000 0.784 100 G HN 0.313 nan 8.290 nan 0.000 0.541 101 V N 0.027 119.988 119.914 0.078 0.000 2.317 101 V HA -0.055 4.065 4.120 0.000 0.000 0.251 101 V C 1.060 177.163 176.094 0.013 0.000 1.065 101 V CA 1.174 63.501 62.300 0.045 0.000 1.049 101 V CB -0.397 31.473 31.823 0.078 0.000 0.651 101 V HN 0.266 nan 8.190 nan 0.000 0.450 102 L N -0.887 120.338 121.223 0.003 0.000 2.386 102 L HA 0.769 5.109 4.340 0.000 0.000 0.271 102 L C 0.255 177.089 176.870 -0.060 0.000 0.993 102 L CA 0.132 54.959 54.840 -0.022 0.000 0.819 102 L CB 1.482 43.533 42.059 -0.014 0.000 1.294 102 L HN 0.068 nan 8.230 nan 0.000 0.414 103 G N 3.812 112.566 108.800 -0.078 0.000 2.528 103 G HA2 0.458 4.418 3.960 0.000 0.000 0.289 103 G HA3 0.458 4.418 3.960 0.000 0.000 0.289 103 G C -0.297 174.522 174.900 -0.135 0.000 1.192 103 G CA -0.812 44.211 45.100 -0.129 0.000 0.921 103 G HN 0.656 nan 8.290 nan 0.000 0.512 104 I N 0.809 121.261 120.570 -0.195 0.000 2.598 104 I HA 0.034 4.205 4.170 0.000 0.000 0.284 104 I C 0.665 176.723 176.117 -0.099 0.000 1.140 104 I CA 0.122 61.322 61.300 -0.167 0.000 1.420 104 I CB 0.550 38.414 38.000 -0.226 0.000 1.387 104 I HN 0.206 nan 8.210 nan 0.000 0.553 105 T N 6.475 120.991 114.554 -0.063 0.000 2.834 105 T HA 0.223 4.573 4.350 0.000 0.000 0.298 105 T C 0.057 174.739 174.700 -0.031 0.000 0.966 105 T CA -0.377 61.700 62.100 -0.039 0.000 1.141 105 T CB 0.600 69.454 68.868 -0.023 0.000 0.905 105 T HN 0.240 nan 8.240 nan 0.000 0.535 106 V N 4.943 124.842 119.914 -0.026 0.000 2.398 106 V HA 0.461 4.581 4.120 0.000 0.000 0.286 106 V C 0.864 176.957 176.094 -0.001 0.000 1.026 106 V CA -0.904 61.387 62.300 -0.015 0.000 0.868 106 V CB 1.519 33.330 31.823 -0.020 0.000 0.982 106 V HN 1.100 nan 8.190 nan 0.000 0.443 107 T N 1.534 116.092 114.554 0.006 0.000 2.880 107 T HA 0.483 4.833 4.350 0.000 0.000 0.279 107 T C 0.404 175.115 174.700 0.018 0.000 0.990 107 T CA -0.660 61.448 62.100 0.013 0.000 0.938 107 T CB 1.079 69.956 68.868 0.015 0.000 1.206 107 T HN 0.490 nan 8.240 nan 0.000 0.573 108 S N 1.301 117.014 115.700 0.021 0.000 2.584 108 S HA 0.204 4.675 4.470 0.000 0.000 0.270 108 S C 0.364 174.980 174.600 0.027 0.000 1.346 108 S CA -0.510 57.705 58.200 0.026 0.000 1.018 108 S CB -0.357 62.858 63.200 0.025 0.000 0.899 108 S HN 0.817 nan 8.310 nan 0.000 0.542 109 N N 0.863 119.582 118.700 0.032 0.000 2.714 109 N HA -0.131 4.609 4.740 0.000 0.000 0.253 109 N C -1.070 174.453 175.510 0.023 0.000 1.024 109 N CA 0.945 54.013 53.050 0.030 0.000 0.726 109 N CB -0.801 37.702 38.487 0.026 0.000 0.908 109 N HN 0.416 nan 8.380 nan 0.000 0.542 110 K N 0.113 120.526 120.400 0.022 0.000 2.318 110 K HA 0.548 4.868 4.320 0.000 0.000 0.249 110 K C -0.149 176.452 176.600 0.002 0.000 0.942 110 K CA -0.560 55.730 56.287 0.005 0.000 0.808 110 K CB 2.080 34.581 32.500 0.001 0.000 1.189 110 K HN -0.029 nan 8.250 nan 0.000 0.428 111 S N 1.946 117.632 115.700 -0.023 0.000 2.745 111 S HA 0.284 4.755 4.470 0.000 0.000 0.283 111 S C -1.150 173.406 174.600 -0.073 0.000 1.170 111 S CA -0.634 57.547 58.200 -0.033 0.000 1.119 111 S CB 0.492 63.679 63.200 -0.020 0.000 1.035 111 S HN 0.392 nan 8.310 nan 0.000 0.483 112 L N 6.983 128.159 121.223 -0.079 0.000 2.272 112 L HA 0.618 4.958 4.340 0.000 0.000 0.284 112 L C -0.614 176.193 176.870 -0.104 0.000 1.045 112 L CA -0.420 54.360 54.840 -0.100 0.000 0.842 112 L CB 0.324 42.328 42.059 -0.092 0.000 1.224 112 L HN 0.578 nan 8.230 nan 0.000 0.430 113 I N 1.744 122.248 120.570 -0.110 0.000 2.530 113 I HA 0.812 4.982 4.170 0.000 0.000 0.297 113 I C 0.124 176.198 176.117 -0.072 0.000 1.011 113 I CA -0.560 60.683 61.300 -0.095 0.000 1.107 113 I CB 1.444 39.389 38.000 -0.091 0.000 1.285 113 I HN 0.571 nan 8.210 nan 0.000 0.436 114 G N 3.492 112.266 108.800 -0.043 0.000 2.437 114 G HA2 0.420 4.380 3.960 0.000 0.000 0.319 114 G HA3 0.420 4.380 3.960 0.000 0.000 0.319 114 G C -0.997 173.904 174.900 0.002 0.000 1.158 114 G CA -0.525 44.573 45.100 -0.003 0.000 0.899 114 G HN 0.835 nan 8.290 nan 0.000 0.502 115 E N 0.446 120.667 120.200 0.034 0.000 2.134 115 E HA 0.474 4.824 4.350 0.000 0.000 0.278 115 E C 1.163 177.781 176.600 0.030 0.000 0.959 115 E CA 0.460 56.883 56.400 0.038 0.000 0.783 115 E CB 0.607 30.353 29.700 0.077 0.000 1.095 115 E HN 0.936 nan 8.360 nan 0.000 0.399 116 G N 3.626 112.433 108.800 0.011 0.000 2.634 116 G HA2 -0.341 3.619 3.960 0.000 0.000 0.318 116 G HA3 -0.341 3.619 3.960 0.000 0.000 0.318 116 G C 0.382 175.289 174.900 0.012 0.000 1.207 116 G CA 0.402 45.505 45.100 0.006 0.000 0.987 116 G HN 0.593 nan 8.290 nan 0.000 0.547 117 S N 0.517 116.229 115.700 0.020 0.000 2.711 117 S HA 0.547 5.017 4.470 0.000 0.000 0.247 117 S C 1.141 175.761 174.600 0.033 0.000 1.079 117 S CA 0.667 58.884 58.200 0.028 0.000 1.050 117 S CB 0.969 64.185 63.200 0.025 0.000 0.885 117 S HN 0.692 nan 8.310 nan 0.000 0.498 118 S N 0.985 116.709 115.700 0.039 0.000 2.545 118 S HA 0.198 4.668 4.470 0.000 0.000 0.232 118 S C 1.351 175.996 174.600 0.074 0.000 1.070 118 S CA -0.196 58.032 58.200 0.047 0.000 0.923 118 S CB -0.019 63.209 63.200 0.047 0.000 0.806 118 S HN 0.584 nan 8.310 nan 0.000 0.506 119 G N 1.733 110.582 108.800 0.083 0.000 2.346 119 G HA2 0.519 4.479 3.960 0.000 0.000 0.275 119 G HA3 0.519 4.479 3.960 0.000 0.000 0.275 119 G C -0.418 174.545 174.900 0.106 0.000 1.190 119 G CA 0.330 45.499 45.100 0.115 0.000 1.015 119 G HN 0.564 nan 8.290 nan 0.000 0.441 120 A N 2.827 125.745 122.820 0.162 0.000 2.589 120 A HA 0.715 5.035 4.320 0.000 0.000 0.296 120 A C -0.807 176.899 177.584 0.203 0.000 1.062 120 A CA -0.650 51.463 52.037 0.127 0.000 0.686 120 A CB 1.236 20.284 19.000 0.080 0.000 1.282 120 A HN 0.643 nan 8.150 nan 0.000 0.404 121 I N 1.434 122.084 120.570 0.133 0.000 2.433 121 I HA 0.478 4.648 4.170 0.000 0.000 0.292 121 I C -0.084 176.098 176.117 0.108 0.000 1.001 121 I CA -0.508 60.900 61.300 0.180 0.000 1.119 121 I CB 2.050 40.087 38.000 0.062 0.000 1.289 121 I HN 0.697 nan 8.210 nan 0.000 0.438 122 K N 4.281 124.782 120.400 0.169 0.000 2.345 122 K HA 0.589 4.909 4.320 0.000 0.000 0.255 122 K C 0.534 177.195 176.600 0.101 0.000 0.934 122 K CA -0.060 56.277 56.287 0.083 0.000 0.801 122 K CB 1.762 34.295 32.500 0.054 0.000 1.137 122 K HN 0.822 nan 8.250 nan 0.000 0.424 123 G N 2.769 111.582 108.800 0.021 0.000 2.176 123 G HA2 -0.266 3.694 3.960 0.000 0.000 0.253 123 G HA3 -0.266 3.694 3.960 0.000 0.000 0.253 123 G C -0.227 174.674 174.900 0.001 0.000 0.979 123 G CA 0.668 45.776 45.100 0.013 0.000 0.641 123 G HN 0.589 nan 8.290 nan 0.000 0.530 124 K N -0.482 119.870 120.400 -0.080 0.000 2.557 124 K HA 0.567 4.887 4.320 0.000 0.000 0.261 124 K C 0.469 176.918 176.600 -0.252 0.000 0.932 124 K CA -0.159 55.999 56.287 -0.215 0.000 0.829 124 K CB 1.032 33.242 32.500 -0.483 0.000 1.358 124 K HN 0.486 nan 8.250 nan 0.000 0.430 125 G N 2.311 110.981 108.800 -0.216 0.000 2.671 125 G HA2 0.595 4.555 3.960 0.000 0.000 0.275 125 G HA3 0.595 4.555 3.960 0.000 0.000 0.275 125 G C -0.885 173.890 174.900 -0.209 0.000 1.368 125 G CA -0.827 44.151 45.100 -0.203 0.000 1.044 125 G HN 0.416 nan 8.290 nan 0.000 0.543 126 L N -0.620 120.500 121.223 -0.171 0.000 2.334 126 L HA 0.673 5.013 4.340 0.000 0.000 0.272 126 L C 0.246 177.055 176.870 -0.101 0.000 1.020 126 L CA -0.816 53.941 54.840 -0.139 0.000 0.812 126 L CB 2.020 44.009 42.059 -0.118 0.000 1.264 126 L HN 0.459 nan 8.230 nan 0.000 0.439 127 R N 2.585 123.039 120.500 -0.077 0.000 2.575 127 R HA 0.458 4.798 4.340 0.000 0.000 0.292 127 R C -1.462 174.821 176.300 -0.028 0.000 1.246 127 R CA -0.360 55.711 56.100 -0.048 0.000 0.973 127 R CB 0.833 31.103 30.300 -0.051 0.000 1.187 127 R HN 0.589 nan 8.270 nan 0.000 0.478 128 I N 6.664 127.227 120.570 -0.011 0.000 2.281 128 I HA 0.224 4.394 4.170 0.000 0.000 0.293 128 I C 0.313 176.435 176.117 0.008 0.000 1.085 128 I CA -0.480 60.823 61.300 0.004 0.000 1.257 128 I CB 0.816 38.829 38.000 0.021 0.000 1.430 128 I HN 0.353 nan 8.210 nan 0.000 0.489 129 V N 0.928 120.844 119.914 0.003 0.000 3.087 129 V HA 0.563 4.684 4.120 0.000 0.000 0.311 129 V C 0.522 176.619 176.094 0.005 0.000 1.333 129 V CA -0.875 61.427 62.300 0.004 0.000 1.054 129 V CB 1.428 33.250 31.823 -0.003 0.000 1.123 129 V HN 0.635 nan 8.190 nan 0.000 0.473 130 S N 0.223 115.925 115.700 0.004 0.000 3.581 130 S HA -0.085 4.385 4.470 0.000 0.000 0.354 130 S C 1.379 175.984 174.600 0.008 0.000 1.059 130 S CA 1.569 59.771 58.200 0.004 0.000 1.060 130 S CB -1.740 61.462 63.200 0.003 0.000 0.908 130 S HN 2.810 nan 8.310 nan 0.000 0.475 131 G N -0.582 108.224 108.800 0.010 0.000 2.159 131 G HA2 -0.028 3.932 3.960 0.000 0.000 0.256 131 G HA3 -0.028 3.932 3.960 0.000 0.000 0.256 131 G C 0.264 175.174 174.900 0.017 0.000 0.977 131 G CA 0.380 45.488 45.100 0.013 0.000 0.652 131 G HN 1.997 nan 8.290 nan 0.000 0.531 132 A N 0.184 123.014 122.820 0.018 0.000 2.531 132 A HA 0.542 4.862 4.320 0.000 0.000 0.236 132 A C 0.637 178.239 177.584 0.030 0.000 1.062 132 A CA 1.286 53.336 52.037 0.022 0.000 0.760 132 A CB 0.125 19.137 19.000 0.019 0.000 0.995 132 A HN 1.462 nan 8.150 nan 0.000 0.501 133 E N 0.931 121.151 120.200 0.034 0.000 2.433 133 E HA 0.488 4.838 4.350 0.000 0.000 0.278 133 E C -0.581 176.048 176.600 0.050 0.000 0.976 133 E CA -1.090 55.336 56.400 0.043 0.000 0.793 133 E CB 0.687 30.410 29.700 0.038 0.000 1.311 133 E HN 0.529 nan 8.360 nan 0.000 0.460 134 N N 0.136 118.874 118.700 0.064 0.000 2.648 134 N HA -0.143 4.597 4.740 0.000 0.000 0.265 134 N C -1.755 173.801 175.510 0.077 0.000 1.100 134 N CA 0.669 53.763 53.050 0.073 0.000 0.715 134 N CB -1.133 37.389 38.487 0.058 0.000 0.881 134 N HN 0.616 nan 8.380 nan 0.000 0.548 135 I N 2.031 122.659 120.570 0.096 0.000 2.608 135 I HA 0.518 4.688 4.170 0.000 0.000 0.295 135 I C 0.172 176.361 176.117 0.120 0.000 1.049 135 I CA -0.842 60.509 61.300 0.084 0.000 1.063 135 I CB 1.731 39.767 38.000 0.060 0.000 1.248 135 I HN 0.101 nan 8.210 nan 0.000 0.424 136 I N 6.537 127.156 120.570 0.081 0.000 2.478 136 I HA 0.457 4.627 4.170 0.000 0.000 0.287 136 I C -0.844 175.232 176.117 -0.068 0.000 1.042 136 I CA -0.419 60.911 61.300 0.050 0.000 1.067 136 I CB 2.108 40.176 38.000 0.113 0.000 1.233 136 I HN 0.341 nan 8.210 nan 0.000 0.431 137 I N 6.167 126.651 120.570 -0.142 0.000 2.382 137 I HA 0.402 4.572 4.170 0.000 0.000 0.286 137 I C -0.529 175.446 176.117 -0.237 0.000 1.002 137 I CA -0.345 60.871 61.300 -0.141 0.000 1.135 137 I CB 1.713 39.663 38.000 -0.082 0.000 1.288 137 I HN 0.579 nan 8.210 nan 0.000 0.448 138 Q N 5.479 125.155 119.800 -0.207 0.000 2.359 138 Q HA 0.308 4.648 4.340 0.000 0.000 0.274 138 Q C -0.310 175.628 176.000 -0.102 0.000 1.074 138 Q CA -0.679 54.995 55.803 -0.216 0.000 0.810 138 Q CB 1.735 30.284 28.738 -0.315 0.000 1.342 138 Q HN 0.587 nan 8.270 nan 0.000 0.427 139 N N 1.822 120.500 118.700 -0.036 0.000 2.714 139 N HA -0.204 4.536 4.740 0.000 0.000 0.253 139 N C -1.414 174.098 175.510 0.003 0.000 1.024 139 N CA 1.570 54.620 53.050 0.000 0.000 0.726 139 N CB -1.280 37.177 38.487 -0.051 0.000 0.908 139 N HN 0.580 nan 8.380 nan 0.000 0.542 140 I N -3.754 116.821 120.570 0.009 0.000 3.174 140 I HA 0.922 5.092 4.170 0.000 0.000 0.313 140 I C -0.561 175.566 176.117 0.017 0.000 1.155 140 I CA -1.226 60.080 61.300 0.011 0.000 0.977 140 I CB 2.304 40.297 38.000 -0.011 0.000 1.248 140 I HN 0.095 nan 8.210 nan 0.000 0.453 141 A N 2.874 125.703 122.820 0.015 0.000 2.343 141 A HA 0.789 5.109 4.320 0.000 0.000 0.316 141 A C -1.088 176.477 177.584 -0.032 0.000 1.104 141 A CA -0.610 51.424 52.037 -0.004 0.000 0.768 141 A CB 1.673 20.680 19.000 0.013 0.000 1.213 141 A HN 0.566 nan 8.150 nan 0.000 0.456 142 V N 3.018 122.880 119.914 -0.088 0.000 2.349 142 V HA 0.669 4.789 4.120 0.000 0.000 0.284 142 V C 0.255 176.250 176.094 -0.164 0.000 1.014 142 V CA 0.181 62.407 62.300 -0.122 0.000 0.826 142 V CB 0.897 32.614 31.823 -0.177 0.000 1.009 142 V HN 1.201 nan 8.190 nan 0.000 0.431 143 T N -0.052 114.432 114.554 -0.117 0.000 2.838 143 T HA 0.536 4.886 4.350 0.000 0.000 0.292 143 T C -0.708 173.939 174.700 -0.088 0.000 1.113 143 T CA -0.566 61.455 62.100 -0.132 0.000 1.008 143 T CB 2.109 70.916 68.868 -0.101 0.000 1.259 143 T HN 0.595 nan 8.240 nan 0.000 0.520 144 D N 0.477 120.829 120.400 -0.080 0.000 2.927 144 D HA -0.125 4.515 4.640 0.000 0.000 0.236 144 D C -0.774 175.516 176.300 -0.016 0.000 1.163 144 D CA 0.579 54.559 54.000 -0.033 0.000 0.801 144 D CB -1.067 39.722 40.800 -0.018 0.000 0.975 144 D HN 0.653 nan 8.370 nan 0.000 0.413 145 I N 1.406 121.966 120.570 -0.016 0.000 2.502 145 I HA 0.069 4.239 4.170 0.000 0.000 0.276 145 I C 0.390 176.552 176.117 0.074 0.000 1.057 145 I CA -0.658 60.651 61.300 0.015 0.000 1.163 145 I CB 0.978 38.955 38.000 -0.039 0.000 1.288 145 I HN 0.001 nan 8.210 nan 0.000 0.479 146 N N 4.974 123.771 118.700 0.163 0.000 2.689 146 N HA -0.176 4.564 4.740 0.000 0.000 0.263 146 N C -1.864 173.731 175.510 0.143 0.000 0.987 146 N CA 0.207 53.403 53.050 0.243 0.000 0.782 146 N CB -0.589 38.077 38.487 0.299 0.000 0.903 146 N HN 0.406 nan 8.380 nan 0.000 0.547 147 P HA -0.204 nan 4.420 nan 0.000 0.217 147 P C 1.447 178.758 177.300 0.018 0.000 1.151 147 P CA 1.398 64.559 63.100 0.101 0.000 0.849 147 P CB 0.230 32.040 31.700 0.183 0.000 0.787 148 K N -1.908 118.305 120.400 -0.313 0.000 2.432 148 K HA -0.053 4.267 4.320 0.000 0.000 0.196 148 K C -0.259 175.921 176.600 -0.699 0.000 1.038 148 K CA 0.428 56.230 56.287 -0.809 0.000 0.986 148 K CB 0.056 31.606 32.500 -1.584 0.000 0.782 148 K HN 0.127 nan 8.250 nan 0.000 0.485 149 Y N 0.123 120.375 120.300 -0.079 0.000 2.334 149 Y HA 0.250 4.800 4.550 0.000 0.000 0.336 149 Y C -0.266 175.538 175.900 -0.160 0.000 0.960 149 Y CA -1.169 56.875 58.100 -0.093 0.000 1.164 149 Y CB 1.558 39.938 38.460 -0.133 0.000 1.155 149 Y HN -0.361 nan 8.280 nan 0.000 0.478 150 V N 3.891 123.759 119.914 -0.078 0.000 2.572 150 V HA -0.091 4.029 4.120 0.000 0.000 0.291 150 V C -0.152 175.674 176.094 -0.447 0.000 1.039 150 V CA 0.008 62.004 62.300 -0.507 0.000 1.055 150 V CB -0.281 31.141 31.823 -0.668 0.000 0.969 150 V HN 1.091 nan 8.190 nan 0.000 0.482 151 W N 2.044 123.097 121.300 -0.412 0.000 1.814 151 W HA -0.189 4.471 4.660 0.000 0.000 0.259 151 W C 1.614 177.953 176.519 -0.300 0.000 1.042 151 W CA 0.001 57.121 57.345 -0.374 0.000 0.450 151 W CB -1.747 27.458 29.460 -0.425 0.000 2.061 151 W HN 0.744 nan 8.180 nan 0.000 1.213 152 G N 0.553 109.317 108.800 -0.061 0.000 2.985 152 G HA2 0.455 4.415 3.960 0.000 0.000 0.209 152 G HA3 0.455 4.415 3.960 0.000 0.000 0.209 152 G C 0.650 175.548 174.900 -0.003 0.000 1.165 152 G CA 0.741 45.801 45.100 -0.067 0.000 0.776 152 G HN 0.905 nan 8.290 nan 0.000 0.541 153 G N -0.516 108.276 108.800 -0.013 0.000 2.307 153 G HA2 0.290 4.251 3.960 0.000 0.000 0.348 153 G HA3 0.290 4.251 3.960 0.000 0.000 0.348 153 G C -2.134 172.746 174.900 -0.033 0.000 1.603 153 G CA -0.888 44.206 45.100 -0.010 0.000 0.961 153 G HN 0.012 nan 8.290 nan 0.000 0.686 154 D N 0.345 120.722 120.400 -0.038 0.000 2.350 154 D HA 0.666 5.306 4.640 0.000 0.000 0.245 154 D C 1.183 177.419 176.300 -0.106 0.000 1.036 154 D CA 0.277 54.249 54.000 -0.047 0.000 0.848 154 D CB 2.087 42.879 40.800 -0.012 0.000 1.307 154 D HN 0.623 nan 8.370 nan 0.000 0.469 155 A N 2.401 125.120 122.820 -0.169 0.000 1.825 155 A HA -0.005 4.315 4.320 0.000 0.000 0.214 155 A C 0.837 178.263 177.584 -0.264 0.000 1.206 155 A CA 0.981 52.858 52.037 -0.267 0.000 0.609 155 A CB 0.018 18.762 19.000 -0.428 0.000 0.851 155 A HN 0.529 nan 8.150 nan 0.000 0.445 156 I N 0.739 121.116 120.570 -0.322 0.000 2.389 156 I HA 0.362 4.532 4.170 0.000 0.000 0.288 156 I C -0.951 175.112 176.117 -0.091 0.000 0.999 156 I CA 0.146 61.298 61.300 -0.247 0.000 1.129 156 I CB 0.828 38.585 38.000 -0.405 0.000 1.288 156 I HN -0.004 nan 8.210 nan 0.000 0.444 157 T N 7.301 121.828 114.554 -0.044 0.000 2.786 157 T HA 0.629 4.979 4.350 0.000 0.000 0.283 157 T C -0.349 174.363 174.700 0.019 0.000 0.992 157 T CA -0.398 61.702 62.100 0.000 0.000 0.954 157 T CB 1.539 70.399 68.868 -0.013 0.000 0.934 157 T HN 0.140 nan 8.240 nan 0.000 0.440 158 L N 3.809 125.059 121.223 0.044 0.000 2.316 158 L HA 0.539 4.879 4.340 0.000 0.000 0.280 158 L C -0.406 176.481 176.870 0.028 0.000 1.006 158 L CA -0.348 54.520 54.840 0.046 0.000 0.836 158 L CB 1.450 43.555 42.059 0.077 0.000 1.221 158 L HN 0.542 nan 8.230 nan 0.000 0.418 159 D N 3.468 123.877 120.400 0.016 0.000 2.402 159 D HA 0.315 4.955 4.640 0.000 0.000 0.252 159 D C -1.113 175.191 176.300 0.008 0.000 1.294 159 D CA -0.071 53.933 54.000 0.007 0.000 0.948 159 D CB 0.760 41.559 40.800 -0.001 0.000 1.202 159 D HN 0.472 nan 8.370 nan 0.000 0.561 160 D N 2.786 123.191 120.400 0.010 0.000 4.248 160 D HA -0.165 4.476 4.640 0.000 0.000 0.248 160 D C -0.837 175.472 176.300 0.016 0.000 1.056 160 D CA 0.991 54.997 54.000 0.010 0.000 1.191 160 D CB -1.264 39.540 40.800 0.006 0.000 0.870 160 D HN 0.532 nan 8.370 nan 0.000 0.410 161 C N 1.103 120.415 119.300 0.021 0.000 3.266 161 C HA 0.943 5.403 4.460 0.000 0.000 0.369 161 C C -1.166 173.843 174.990 0.032 0.000 1.580 161 C CA -0.360 58.675 59.018 0.029 0.000 1.165 161 C CB 1.847 29.610 27.740 0.038 0.000 1.835 161 C HN 0.644 nan 8.230 nan 0.000 0.433 162 D N -0.774 119.652 120.400 0.042 0.000 2.706 162 D HA 0.489 5.129 4.640 0.000 0.000 0.227 162 D C -0.686 175.653 176.300 0.065 0.000 1.233 162 D CA -0.503 53.524 54.000 0.046 0.000 0.768 162 D CB 1.320 42.140 40.800 0.033 0.000 1.490 162 D HN 1.253 nan 8.370 nan 0.000 0.458 163 L N 1.141 122.412 121.223 0.079 0.000 3.671 163 L HA -0.159 4.181 4.340 0.000 0.000 0.609 163 L C -1.052 175.896 176.870 0.130 0.000 1.251 163 L CA 0.170 55.070 54.840 0.100 0.000 0.934 163 L CB -1.170 40.938 42.059 0.082 0.000 1.496 163 L HN 0.195 nan 8.230 nan 0.000 0.854 164 V N 0.599 120.607 119.914 0.156 0.000 2.448 164 V HA 0.503 4.623 4.120 0.000 0.000 0.295 164 V C -0.342 175.925 176.094 0.288 0.000 1.025 164 V CA -0.405 62.006 62.300 0.185 0.000 0.859 164 V CB 1.955 33.864 31.823 0.142 0.000 0.988 164 V HN 0.435 nan 8.190 nan 0.000 0.431 165 W N 7.233 128.577 121.300 0.072 0.000 2.475 165 W HA 0.736 5.396 4.660 0.000 0.000 0.320 165 W C -1.270 175.298 176.519 0.080 0.000 1.022 165 W CA -1.573 55.818 57.345 0.076 0.000 1.240 165 W CB 1.164 30.665 29.460 0.068 0.000 1.328 165 W HN 0.412 nan 8.180 nan 0.000 0.439 166 I N 6.281 126.872 120.570 0.035 0.000 2.355 166 I HA 0.231 4.401 4.170 0.000 0.000 0.288 166 I C -0.678 175.300 176.117 -0.230 0.000 0.999 166 I CA -0.424 60.814 61.300 -0.104 0.000 1.163 166 I CB 1.504 39.578 38.000 0.122 0.000 1.316 166 I HN 0.321 nan 8.210 nan 0.000 0.454 167 D N 3.786 123.920 120.400 -0.443 0.000 2.819 167 D HA 0.385 5.025 4.640 0.000 0.000 0.232 167 D C -0.323 175.918 176.300 -0.098 0.000 1.160 167 D CA -0.334 53.471 54.000 -0.324 0.000 0.858 167 D CB 0.887 41.280 40.800 -0.678 0.000 1.610 167 D HN 0.544 nan 8.370 nan 0.000 0.481 168 H N 0.258 119.300 119.070 -0.047 0.000 2.713 168 H HA -0.125 4.432 4.556 0.000 0.000 0.311 168 H C -0.772 174.563 175.328 0.012 0.000 1.175 168 H CA 0.741 56.789 56.048 -0.000 0.000 1.143 168 H CB -1.105 28.643 29.762 -0.023 0.000 1.434 168 H HN 0.057 nan 8.280 nan 0.000 0.418 169 V N 0.532 120.506 119.914 0.101 0.000 2.547 169 V HA 0.409 4.529 4.120 0.000 0.000 0.299 169 V C 0.766 176.936 176.094 0.128 0.000 1.040 169 V CA -0.288 62.068 62.300 0.094 0.000 0.913 169 V CB 2.197 34.069 31.823 0.081 0.000 0.992 169 V HN 0.310 nan 8.190 nan 0.000 0.449 170 T N 3.039 117.644 114.554 0.084 0.000 2.786 170 T HA 0.560 4.910 4.350 0.000 0.000 0.283 170 T C -0.114 174.545 174.700 -0.069 0.000 0.992 170 T CA -0.466 61.666 62.100 0.054 0.000 0.954 170 T CB 1.228 70.159 68.868 0.106 0.000 0.934 170 T HN 0.896 nan 8.240 nan 0.000 0.440 171 T N 0.244 114.715 114.554 -0.138 0.000 2.829 171 T HA 0.883 5.233 4.350 0.000 0.000 0.280 171 T C -0.621 173.871 174.700 -0.347 0.000 0.999 171 T CA -0.974 60.945 62.100 -0.302 0.000 0.983 171 T CB 1.797 70.403 68.868 -0.437 0.000 0.968 171 T HN 0.788 nan 8.240 nan 0.000 0.446 172 A N 2.687 125.279 122.820 -0.381 0.000 2.604 172 A HA 0.778 5.098 4.320 0.000 0.000 0.295 172 A C -0.258 177.177 177.584 -0.247 0.000 1.067 172 A CA -1.227 50.654 52.037 -0.259 0.000 0.683 172 A CB 0.959 19.843 19.000 -0.194 0.000 1.281 172 A HN 0.929 nan 8.150 nan 0.000 0.407 173 R N -0.022 120.367 120.500 -0.185 0.000 3.146 173 R HA -0.157 4.183 4.340 0.000 0.000 0.250 173 R C -0.600 175.625 176.300 -0.125 0.000 0.912 173 R CA 0.692 56.721 56.100 -0.119 0.000 0.633 173 R CB -1.694 28.569 30.300 -0.063 0.000 1.180 173 R HN 0.496 nan 8.270 nan 0.000 0.464 174 I N -0.505 119.956 120.570 -0.182 0.000 2.493 174 I HA 0.203 4.373 4.170 0.000 0.000 0.298 174 I C 2.004 178.159 176.117 0.065 0.000 0.998 174 I CA -0.081 61.148 61.300 -0.119 0.000 1.137 174 I CB 1.267 39.124 38.000 -0.238 0.000 1.310 174 I HN 0.371 nan 8.210 nan 0.000 0.445 175 G N 5.425 114.265 108.800 0.067 0.000 2.421 175 G HA2 -0.144 3.816 3.960 0.000 0.000 0.216 175 G HA3 -0.144 3.816 3.960 0.000 0.000 0.216 175 G C 1.253 176.194 174.900 0.069 0.000 1.171 175 G CA 0.651 45.797 45.100 0.078 0.000 0.775 175 G HN 0.605 nan 8.290 nan 0.000 0.543 176 R N -1.486 119.010 120.500 -0.006 0.000 2.721 176 R HA 0.253 4.593 4.340 0.000 0.000 0.104 176 R C -0.300 176.136 176.300 0.227 0.000 1.052 176 R CA -0.661 55.314 56.100 -0.208 0.000 0.852 176 R CB 0.015 29.969 30.300 -0.577 0.000 0.799 176 R HN 0.039 nan 8.270 nan 0.000 0.373 177 Q N 1.240 121.113 119.800 0.120 0.000 2.330 177 Q HA -0.010 4.330 4.340 0.000 0.000 0.279 177 Q C 0.635 176.803 176.000 0.280 0.000 1.024 177 Q CA 0.655 56.623 55.803 0.276 0.000 0.900 177 Q CB 0.685 29.547 28.738 0.207 0.000 1.221 177 Q HN 0.533 nan 8.270 nan 0.000 0.396 178 H N 0.803 119.949 119.070 0.127 0.000 2.415 178 H HA 0.088 4.644 4.556 0.000 0.000 0.297 178 H C -0.367 174.798 175.328 -0.272 0.000 1.048 178 H CA 1.005 57.015 56.048 -0.063 0.000 1.365 178 H CB 0.364 30.159 29.762 0.055 0.000 1.421 178 H HN 0.453 nan 8.280 nan 0.000 0.533 179 Y N -0.547 119.870 120.300 0.195 0.000 2.386 179 Y HA 0.451 5.001 4.550 0.000 0.000 0.334 179 Y C -0.983 175.001 175.900 0.140 0.000 1.002 179 Y CA -1.080 57.096 58.100 0.127 0.000 1.068 179 Y CB 2.040 40.569 38.460 0.114 0.000 1.203 179 Y HN -0.324 nan 8.280 nan 0.000 0.443 180 V N 4.548 124.592 119.914 0.216 0.000 2.483 180 V HA 0.430 4.550 4.120 0.000 0.000 0.297 180 V C -0.861 175.290 176.094 0.094 0.000 1.027 180 V CA -0.846 61.543 62.300 0.149 0.000 0.855 180 V CB 1.729 33.602 31.823 0.083 0.000 0.995 180 V HN 0.486 nan 8.190 nan 0.000 0.424 181 L N 5.021 126.277 121.223 0.055 0.000 2.262 181 L HA 0.715 5.055 4.340 0.000 0.000 0.288 181 L C 1.334 178.182 176.870 -0.037 0.000 1.035 181 L CA 1.311 56.170 54.840 0.032 0.000 0.820 181 L CB 0.754 42.853 42.059 0.068 0.000 1.204 181 L HN 0.950 nan 8.230 nan 0.000 0.424 182 G N 2.857 111.647 108.800 -0.017 0.000 2.674 182 G HA2 -0.444 3.517 3.960 0.000 0.000 0.375 182 G HA3 -0.444 3.517 3.960 0.000 0.000 0.375 182 G C 0.835 175.702 174.900 -0.055 0.000 1.175 182 G CA 1.396 46.479 45.100 -0.028 0.000 0.925 182 G HN 0.741 nan 8.290 nan 0.000 0.606 183 T N -3.190 111.340 114.554 -0.040 0.000 4.428 183 T HA 0.064 4.414 4.350 0.000 0.000 0.276 183 T C 0.569 175.261 174.700 -0.014 0.000 1.453 183 T CA 1.163 63.242 62.100 -0.035 0.000 1.641 183 T CB -1.068 67.783 68.868 -0.027 0.000 0.939 183 T HN 1.011 nan 8.240 nan 0.000 0.795 184 S N 1.268 116.962 115.700 -0.010 0.000 2.722 184 S HA 0.834 5.304 4.470 0.000 0.000 0.292 184 S C 0.238 174.837 174.600 -0.002 0.000 1.135 184 S CA -0.122 58.076 58.200 -0.003 0.000 1.003 184 S CB 1.497 64.697 63.200 -0.001 0.000 1.067 184 S HN 0.688 nan 8.310 nan 0.000 0.546 185 A N 0.803 123.623 122.820 -0.001 0.000 2.511 185 A HA 0.244 4.564 4.320 0.000 0.000 0.242 185 A C 0.230 177.816 177.584 0.004 0.000 1.069 185 A CA -0.099 51.937 52.037 -0.002 0.000 0.763 185 A CB -0.109 18.888 19.000 -0.006 0.000 1.001 185 A HN 0.818 nan 8.150 nan 0.000 0.498 186 D N 1.108 121.511 120.400 0.005 0.000 2.474 186 D HA 0.037 4.677 4.640 0.000 0.000 0.213 186 D C 0.536 176.845 176.300 0.016 0.000 1.120 186 D CA 0.080 54.092 54.000 0.020 0.000 0.836 186 D CB 0.050 40.870 40.800 0.034 0.000 1.019 186 D HN 0.721 nan 8.370 nan 0.000 0.507 187 N N 1.463 120.157 118.700 -0.010 0.000 1.194 187 N HA -0.283 4.457 4.740 0.000 0.000 0.131 187 N C 0.244 175.731 175.510 -0.039 0.000 0.688 187 N CA 1.184 54.213 53.050 -0.035 0.000 0.927 187 N CB -0.827 37.651 38.487 -0.015 0.000 1.224 187 N HN 0.193 nan 8.380 nan 0.000 0.529 188 R N 1.332 121.833 120.500 0.002 0.000 2.242 188 R HA 0.484 4.824 4.340 0.000 0.000 0.334 188 R C -0.699 175.675 176.300 0.123 0.000 1.071 188 R CA -0.145 55.992 56.100 0.061 0.000 0.922 188 R CB 0.686 31.044 30.300 0.097 0.000 1.023 188 R HN 0.192 nan 8.270 nan 0.000 0.458 189 V N 1.804 121.821 119.914 0.171 0.000 2.709 189 V HA 0.340 4.460 4.120 0.000 0.000 0.308 189 V C -0.457 175.790 176.094 0.255 0.000 1.062 189 V CA -0.773 61.645 62.300 0.197 0.000 0.901 189 V CB 2.409 34.327 31.823 0.159 0.000 1.003 189 V HN 0.678 nan 8.190 nan 0.000 0.425 190 S N 4.910 120.770 115.700 0.267 0.000 2.707 190 S HA 0.632 5.103 4.470 0.000 0.000 0.312 190 S C -0.690 174.113 174.600 0.338 0.000 1.116 190 S CA -0.444 57.921 58.200 0.276 0.000 1.078 190 S CB 0.833 64.144 63.200 0.187 0.000 0.997 190 S HN 0.540 nan 8.310 nan 0.000 0.477 191 L N 4.272 125.614 121.223 0.199 0.000 2.264 191 L HA 0.540 4.880 4.340 0.000 0.000 0.287 191 L C 0.192 177.123 176.870 0.101 0.000 1.039 191 L CA -0.388 54.511 54.840 0.097 0.000 0.829 191 L CB 0.934 42.946 42.059 -0.078 0.000 1.211 191 L HN 0.622 nan 8.230 nan 0.000 0.427 192 T N -1.068 113.577 114.554 0.152 0.000 2.893 192 T HA 0.358 4.709 4.350 0.000 0.000 0.293 192 T C 0.189 174.880 174.700 -0.014 0.000 1.027 192 T CA -0.859 61.310 62.100 0.116 0.000 0.988 192 T CB 1.661 70.689 68.868 0.266 0.000 1.043 192 T HN 0.568 nan 8.240 nan 0.000 0.461 193 N N 1.408 120.057 118.700 -0.085 0.000 2.721 193 N HA -0.154 4.586 4.740 0.000 0.000 0.249 193 N C -0.794 174.607 175.510 -0.182 0.000 1.072 193 N CA 0.603 53.516 53.050 -0.228 0.000 0.710 193 N CB -1.183 36.949 38.487 -0.593 0.000 0.993 193 N HN 0.705 nan 8.380 nan 0.000 0.547 194 N N 0.474 119.155 118.700 -0.031 0.000 2.492 194 N HA 0.225 4.965 4.740 0.000 0.000 0.289 194 N C -0.563 175.069 175.510 0.203 0.000 1.133 194 N CA -0.187 52.909 53.050 0.077 0.000 0.961 194 N CB 0.901 39.437 38.487 0.080 0.000 1.186 194 N HN 0.152 nan 8.380 nan 0.000 0.493 195 Y N 1.803 122.156 120.300 0.088 0.000 2.356 195 Y HA 0.465 5.015 4.550 0.000 0.000 0.334 195 Y C -0.704 175.246 175.900 0.082 0.000 0.958 195 Y CA -1.200 56.951 58.100 0.085 0.000 1.196 195 Y CB 0.250 38.766 38.460 0.094 0.000 1.137 195 Y HN 0.401 nan 8.280 nan 0.000 0.485 196 I N 6.245 126.819 120.570 0.007 0.000 2.287 196 I HA 0.129 4.299 4.170 0.000 0.000 0.290 196 I C -0.418 175.490 176.117 -0.349 0.000 1.069 196 I CA -0.400 60.860 61.300 -0.068 0.000 1.237 196 I CB 0.580 38.600 38.000 0.034 0.000 1.418 196 I HN 0.495 nan 8.210 nan 0.000 0.481 197 D N 5.260 125.341 120.400 -0.532 0.000 2.380 197 D HA 0.205 4.845 4.640 0.000 0.000 0.230 197 D C 1.058 177.229 176.300 -0.215 0.000 1.154 197 D CA -0.203 53.518 54.000 -0.464 0.000 0.859 197 D CB 1.613 42.069 40.800 -0.574 0.000 1.045 197 D HN 0.638 nan 8.370 nan 0.000 0.495 198 G N 2.677 111.326 108.800 -0.251 0.000 2.985 198 G HA2 0.029 3.989 3.960 0.000 0.000 0.209 198 G HA3 0.029 3.989 3.960 0.000 0.000 0.209 198 G C 0.450 175.222 174.900 -0.213 0.000 1.165 198 G CA -0.148 44.824 45.100 -0.214 0.000 0.776 198 G HN 0.428 nan 8.290 nan 0.000 0.541 199 V N 1.439 121.138 119.914 -0.357 0.000 2.425 199 V HA 0.415 4.535 4.120 0.000 0.000 0.276 199 V C 0.388 176.335 176.094 -0.244 0.000 1.017 199 V CA 0.235 62.252 62.300 -0.472 0.000 1.062 199 V CB 0.604 32.138 31.823 -0.481 0.000 0.997 199 V HN 0.190 nan 8.190 nan 0.000 0.476 200 S N 2.474 118.063 115.700 -0.184 0.000 2.588 200 S HA 0.411 4.881 4.470 0.000 0.000 0.275 200 S C 0.376 174.893 174.600 -0.139 0.000 1.130 200 S CA -0.647 57.491 58.200 -0.105 0.000 0.855 200 S CB 1.930 65.130 63.200 0.001 0.000 1.116 200 S HN 0.793 nan 8.310 nan 0.000 0.472 201 D N 0.169 120.451 120.400 -0.197 0.000 2.289 201 D HA 0.161 4.801 4.640 0.000 0.000 0.207 201 D C -0.720 175.227 176.300 -0.588 0.000 0.966 201 D CA 1.204 54.946 54.000 -0.431 0.000 0.868 201 D CB 0.148 40.580 40.800 -0.613 0.000 0.943 201 D HN 0.423 nan 8.370 nan 0.000 0.514 202 Y N -0.312 119.980 120.300 -0.012 0.000 2.391 202 Y HA 0.509 5.059 4.550 0.000 0.000 0.341 202 Y C -0.110 175.796 175.900 0.009 0.000 0.965 202 Y CA -1.279 56.816 58.100 -0.008 0.000 1.067 202 Y CB 2.035 40.475 38.460 -0.033 0.000 1.199 202 Y HN -0.264 nan 8.280 nan 0.000 0.450 203 S N 0.081 115.854 115.700 0.121 0.000 2.556 203 S HA 0.722 5.192 4.470 0.000 0.000 0.271 203 S C 0.261 174.791 174.600 -0.116 0.000 1.135 203 S CA -0.457 57.747 58.200 0.007 0.000 0.858 203 S CB 1.641 64.834 63.200 -0.013 0.000 1.114 203 S HN 0.865 nan 8.310 nan 0.000 0.468 204 A N 1.253 123.844 122.820 -0.382 0.000 2.125 204 A HA 0.086 4.406 4.320 0.000 0.000 0.219 204 A C 1.788 179.045 177.584 -0.544 0.000 1.156 204 A CA 1.731 53.285 52.037 -0.805 0.000 0.671 204 A CB -1.202 16.900 19.000 -1.495 0.000 0.794 204 A HN 1.337 nan 8.150 nan 0.000 0.459 205 T N -5.466 108.883 114.554 -0.341 0.000 3.105 205 T HA 0.208 4.558 4.350 0.000 0.000 0.253 205 T C 0.677 175.336 174.700 -0.069 0.000 1.047 205 T CA 0.371 62.351 62.100 -0.201 0.000 0.944 205 T CB -1.211 67.535 68.868 -0.203 0.000 1.016 205 T HN 0.779 nan 8.240 nan 0.000 0.544 206 c N 2.892 121.475 118.600 -0.028 0.000 4.259 206 c HA -0.130 4.440 4.570 0.000 0.000 0.294 206 c C 0.904 175.012 174.090 0.030 0.000 1.459 206 c CA 0.854 57.200 56.329 0.028 0.000 2.016 206 c CB -2.707 39.836 42.510 0.055 0.000 1.274 206 c HN 0.924 nan 8.230 nan 0.000 0.792 207 D N -1.557 118.871 120.400 0.047 0.000 2.527 207 D HA 0.411 5.051 4.640 0.000 0.000 0.224 207 D C 1.206 177.615 176.300 0.181 0.000 1.217 207 D CA 0.718 54.782 54.000 0.107 0.000 0.819 207 D CB -0.243 40.617 40.800 0.099 0.000 1.061 207 D HN 1.167 nan 8.370 nan 0.000 0.515 208 G N -0.227 108.629 108.800 0.094 0.000 2.157 208 G HA2 -0.273 3.687 3.960 0.000 0.000 0.248 208 G HA3 -0.273 3.687 3.960 0.000 0.000 0.248 208 G C -0.584 174.315 174.900 -0.001 0.000 0.979 208 G CA -0.116 44.993 45.100 0.015 0.000 0.650 208 G HN 0.334 nan 8.290 nan 0.000 0.529 209 Y N 1.100 121.394 120.300 -0.010 0.000 2.331 209 Y HA 0.509 5.060 4.550 0.000 0.000 0.338 209 Y C 0.816 176.648 175.900 -0.113 0.000 0.976 209 Y CA -1.018 57.033 58.100 -0.081 0.000 1.137 209 Y CB 0.877 39.162 38.460 -0.291 0.000 1.172 209 Y HN 0.262 nan 8.280 nan 0.000 0.478 210 H N 3.623 122.629 119.070 -0.107 0.000 2.848 210 H HA -0.061 4.495 4.556 0.000 0.000 0.317 210 H C -0.201 174.929 175.328 -0.330 0.000 1.046 210 H CA 0.599 56.532 56.048 -0.192 0.000 1.470 210 H CB 0.764 30.406 29.762 -0.201 0.000 1.483 210 H HN 0.962 nan 8.280 nan 0.000 0.548 211 Y N 5.449 125.095 120.300 -1.091 0.000 2.347 211 Y HA -0.016 4.534 4.550 0.000 0.000 0.294 211 Y C 0.314 175.488 175.900 -1.210 0.000 1.117 211 Y CA 0.288 57.644 58.100 -1.240 0.000 1.184 211 Y CB 0.362 37.840 38.460 -1.638 0.000 1.047 211 Y HN 0.575 nan 8.280 nan 0.000 0.546 212 W N 1.272 122.100 121.300 -0.787 0.000 1.664 212 W HA 0.462 5.122 4.660 0.000 0.000 0.428 212 W C 1.071 177.445 176.519 -0.240 0.000 0.726 212 W CA -0.259 56.806 57.345 -0.468 0.000 1.774 212 W CB -0.370 28.903 29.460 -0.313 0.000 1.801 212 W HN 0.080 nan 8.180 nan 0.000 0.243 213 G N 1.468 110.162 108.800 -0.177 0.000 2.670 213 G HA2 0.111 4.071 3.960 0.000 0.000 0.215 213 G HA3 0.111 4.071 3.960 0.000 0.000 0.215 213 G C 0.122 175.080 174.900 0.098 0.000 1.359 213 G CA 0.230 45.272 45.100 -0.096 0.000 0.897 213 G HN 0.257 nan 8.290 nan 0.000 0.552 214 I N -0.826 119.781 120.570 0.062 0.000 2.465 214 I HA 0.347 4.517 4.170 0.000 0.000 0.291 214 I C -1.655 174.582 176.117 0.201 0.000 1.014 214 I CA -0.887 60.515 61.300 0.169 0.000 1.093 214 I CB 2.572 40.617 38.000 0.075 0.000 1.267 214 I HN 0.126 nan 8.210 nan 0.000 0.431 215 Y N 7.282 127.653 120.300 0.118 0.000 2.426 215 Y HA 0.423 4.973 4.550 0.000 0.000 0.325 215 Y C -1.367 174.599 175.900 0.110 0.000 0.989 215 Y CA -1.604 56.560 58.100 0.106 0.000 1.284 215 Y CB 1.163 39.694 38.460 0.118 0.000 1.104 215 Y HN 0.271 nan 8.280 nan 0.000 0.481 216 L N 6.230 127.679 121.223 0.377 0.000 2.315 216 L HA 0.253 4.593 4.340 0.000 0.000 0.278 216 L C 0.416 177.361 176.870 0.126 0.000 1.088 216 L CA 0.036 54.990 54.840 0.189 0.000 0.899 216 L CB 0.430 42.596 42.059 0.179 0.000 1.277 216 L HN 0.578 nan 8.230 nan 0.000 0.431 217 D N 1.267 121.629 120.400 -0.063 0.000 2.696 217 D HA 0.227 4.867 4.640 0.000 0.000 0.269 217 D C 0.846 177.108 176.300 -0.063 0.000 1.319 217 D CA -0.162 53.771 54.000 -0.113 0.000 0.826 217 D CB 0.743 41.280 40.800 -0.439 0.000 1.086 217 D HN 0.507 nan 8.370 nan 0.000 0.481 218 G N -0.084 108.707 108.800 -0.015 0.000 2.503 218 G HA2 0.061 4.021 3.960 0.000 0.000 0.257 218 G HA3 0.061 4.021 3.960 0.000 0.000 0.257 218 G C 0.672 175.574 174.900 0.003 0.000 1.214 218 G CA -0.377 44.720 45.100 -0.006 0.000 0.839 218 G HN 0.092 nan 8.290 nan 0.000 0.559 219 D N -0.093 120.308 120.400 0.001 0.000 2.277 219 D HA 0.217 4.857 4.640 0.000 0.000 0.208 219 D C 1.227 177.530 176.300 0.004 0.000 0.962 219 D CA 1.418 55.421 54.000 0.005 0.000 0.865 219 D CB 0.163 40.965 40.800 0.003 0.000 0.939 219 D HN 0.549 nan 8.370 nan 0.000 0.510 220 A N 0.600 123.416 122.820 -0.006 0.000 2.913 220 A HA 0.348 4.668 4.320 0.000 0.000 0.284 220 A C -1.533 176.025 177.584 -0.043 0.000 1.273 220 A CA -0.782 51.242 52.037 -0.023 0.000 0.899 220 A CB 0.217 19.202 19.000 -0.025 0.000 1.444 220 A HN -0.022 nan 8.150 nan 0.000 0.586 221 D N 0.705 121.079 120.400 -0.044 0.000 2.248 221 D HA 0.665 5.305 4.640 0.000 0.000 0.246 221 D C -0.424 175.785 176.300 -0.152 0.000 1.027 221 D CA -0.013 53.950 54.000 -0.063 0.000 0.853 221 D CB 1.874 42.672 40.800 -0.004 0.000 1.243 221 D HN 0.360 nan 8.370 nan 0.000 0.462 222 L N 1.776 122.845 121.223 -0.257 0.000 2.401 222 L HA 0.445 4.785 4.340 0.000 0.000 0.263 222 L C -1.014 175.708 176.870 -0.246 0.000 1.004 222 L CA -0.845 53.602 54.840 -0.655 0.000 0.881 222 L CB 1.188 42.554 42.059 -1.155 0.000 1.219 222 L HN 0.028 nan 8.230 nan 0.000 0.441 223 V N 0.914 120.895 119.914 0.112 0.000 2.435 223 V HA 0.486 4.606 4.120 0.000 0.000 0.290 223 V C 0.282 176.711 176.094 0.559 0.000 1.030 223 V CA -0.393 62.112 62.300 0.342 0.000 0.881 223 V CB 1.843 33.797 31.823 0.219 0.000 0.983 223 V HN 0.589 nan 8.190 nan 0.000 0.445 224 T N 6.282 121.115 114.554 0.465 0.000 2.770 224 T HA 0.570 4.920 4.350 0.000 0.000 0.283 224 T C -0.292 174.510 174.700 0.171 0.000 0.988 224 T CA -0.228 62.051 62.100 0.297 0.000 0.957 224 T CB 0.869 69.824 68.868 0.145 0.000 0.930 224 T HN 0.523 nan 8.240 nan 0.000 0.443 225 M N 3.918 123.591 119.600 0.122 0.000 2.043 225 M HA 0.417 4.897 4.480 0.000 0.000 0.322 225 M C -0.417 175.891 176.300 0.012 0.000 0.962 225 M CA -0.530 54.810 55.300 0.066 0.000 0.927 225 M CB 1.135 33.793 32.600 0.097 0.000 1.466 225 M HN 0.382 nan 8.290 nan 0.000 0.412 226 K N 1.594 121.993 120.400 -0.002 0.000 2.468 226 K HA 0.596 4.916 4.320 0.000 0.000 0.252 226 K C 0.580 177.168 176.600 -0.019 0.000 0.932 226 K CA 0.023 56.296 56.287 -0.024 0.000 0.794 226 K CB 1.862 34.340 32.500 -0.037 0.000 1.241 226 K HN 0.749 nan 8.250 nan 0.000 0.428 227 G N 2.334 111.117 108.800 -0.030 0.000 2.187 227 G HA2 -0.264 3.696 3.960 0.000 0.000 0.261 227 G HA3 -0.264 3.696 3.960 0.000 0.000 0.261 227 G C -0.354 174.523 174.900 -0.037 0.000 1.000 227 G CA 0.250 45.326 45.100 -0.039 0.000 0.718 227 G HN 0.685 nan 8.290 nan 0.000 0.519 228 N N -0.423 118.251 118.700 -0.043 0.000 2.513 228 N HA 0.361 5.101 4.740 0.000 0.000 0.274 228 N C -0.838 174.693 175.510 0.035 0.000 1.189 228 N CA -0.158 52.877 53.050 -0.024 0.000 0.975 228 N CB 0.965 39.396 38.487 -0.093 0.000 1.157 228 N HN 0.125 nan 8.380 nan 0.000 0.465 229 Y N 2.280 122.563 120.300 -0.028 0.000 2.587 229 Y HA 0.385 4.935 4.550 0.000 0.000 0.328 229 Y C -0.942 175.002 175.900 0.074 0.000 0.980 229 Y CA -1.468 56.649 58.100 0.029 0.000 1.272 229 Y CB -0.235 38.272 38.460 0.079 0.000 1.094 229 Y HN 0.313 nan 8.280 nan 0.000 0.503 230 I N 7.857 128.437 120.570 0.016 0.000 2.301 230 I HA 0.159 4.329 4.170 0.000 0.000 0.292 230 I C -0.836 175.285 176.117 0.006 0.000 1.046 230 I CA -0.370 60.866 61.300 -0.105 0.000 1.282 230 I CB 0.176 37.986 38.000 -0.317 0.000 1.409 230 I HN 0.449 nan 8.210 nan 0.000 0.484 231 Y N 5.654 125.840 120.300 -0.191 0.000 2.425 231 Y HA 0.402 4.952 4.550 0.000 0.000 0.344 231 Y C 0.403 176.265 175.900 -0.062 0.000 0.969 231 Y CA -1.493 56.516 58.100 -0.152 0.000 1.052 231 Y CB 0.727 38.995 38.460 -0.321 0.000 1.215 231 Y HN 0.690 nan 8.280 nan 0.000 0.451 232 H N 1.731 120.279 119.070 -0.869 0.000 2.826 232 H HA -0.138 4.418 4.556 0.000 0.000 0.306 232 H C -0.818 174.279 175.328 -0.384 0.000 1.235 232 H CA 1.143 56.672 56.048 -0.865 0.000 1.150 232 H CB -0.870 28.010 29.762 -1.471 0.000 1.409 232 H HN 0.852 nan 8.280 nan 0.000 0.420 233 T N -3.554 110.899 114.554 -0.168 0.000 2.948 233 T HA 0.592 4.942 4.350 0.000 0.000 0.285 233 T C 1.223 175.816 174.700 -0.178 0.000 1.019 233 T CA -0.239 61.763 62.100 -0.164 0.000 1.013 233 T CB 2.008 70.729 68.868 -0.245 0.000 1.117 233 T HN 0.407 nan 8.240 nan 0.000 0.533 234 S N -1.596 113.907 115.700 -0.328 0.000 2.733 234 S HA 0.612 5.082 4.470 0.000 0.000 0.247 234 S C 0.711 174.864 174.600 -0.745 0.000 1.043 234 S CA -0.070 57.884 58.200 -0.409 0.000 1.066 234 S CB 0.236 63.285 63.200 -0.251 0.000 1.045 234 S HN 1.442 nan 8.310 nan 0.000 0.586 235 G N 0.742 108.917 108.800 -1.042 0.000 2.495 235 G HA2 0.512 4.472 3.960 0.000 0.000 0.294 235 G HA3 0.512 4.472 3.960 0.000 0.000 0.294 235 G C -1.243 173.027 174.900 -1.050 0.000 1.397 235 G CA -1.087 43.062 45.100 -1.585 0.000 0.790 235 G HN 0.121 nan 8.290 nan 0.000 0.486 236 R N -1.081 118.974 120.500 -0.742 0.000 3.109 236 R HA -0.151 4.189 4.340 0.000 0.000 0.241 236 R C -0.191 175.924 176.300 -0.309 0.000 0.882 236 R CA 1.008 56.857 56.100 -0.417 0.000 0.604 236 R CB -1.795 28.250 30.300 -0.424 0.000 1.040 236 R HN 0.372 nan 8.270 nan 0.000 0.480 237 S N 0.248 115.780 115.700 -0.281 0.000 2.204 237 S HA 0.278 4.748 4.470 0.000 0.000 0.178 237 S C -2.150 172.256 174.600 -0.323 0.000 1.493 237 S CA -0.802 57.271 58.200 -0.212 0.000 1.266 237 S CB 1.661 64.770 63.200 -0.152 0.000 1.232 237 S HN 0.291 nan 8.310 nan 0.000 0.406 238 P HA 0.487 nan 4.420 nan 0.000 0.291 238 P C -1.328 175.920 177.300 -0.086 0.000 1.304 238 P CA -0.994 62.000 63.100 -0.177 0.000 0.929 238 P CB 1.583 33.244 31.700 -0.066 0.000 1.317 239 K N 0.630 121.032 120.400 0.003 0.000 2.240 239 K HA 0.476 4.796 4.320 0.000 0.000 0.271 239 K C -1.203 175.509 176.600 0.187 0.000 1.018 239 K CA -0.592 55.725 56.287 0.050 0.000 0.874 239 K CB 0.528 32.959 32.500 -0.115 0.000 1.098 239 K HN 0.174 nan 8.250 nan 0.000 0.458 240 V N 5.090 125.124 119.914 0.200 0.000 2.555 240 V HA 0.456 4.576 4.120 0.000 0.000 0.302 240 V C -0.279 175.905 176.094 0.150 0.000 1.038 240 V CA -0.516 61.907 62.300 0.204 0.000 0.887 240 V CB 1.239 33.200 31.823 0.229 0.000 0.991 240 V HN 1.054 nan 8.190 nan 0.000 0.434 241 Q N 1.457 121.333 119.800 0.128 0.000 2.601 241 Q HA 0.410 4.750 4.340 0.000 0.000 0.356 241 Q C -0.337 175.691 176.000 0.048 0.000 0.665 241 Q CA -0.293 55.550 55.803 0.067 0.000 0.968 241 Q CB 0.510 29.318 28.738 0.117 0.000 1.154 241 Q HN 0.443 nan 8.270 nan 0.000 0.492 242 D N 0.256 120.680 120.400 0.041 0.000 4.508 242 D HA -0.298 4.342 4.640 0.000 0.000 0.178 242 D C -0.356 175.962 176.300 0.031 0.000 0.644 242 D CA 2.554 56.575 54.000 0.035 0.000 1.244 242 D CB -1.069 39.751 40.800 0.034 0.000 0.727 242 D HN 0.712 nan 8.370 nan 0.000 0.495 243 N N -1.029 117.698 118.700 0.044 0.000 2.666 243 N HA 0.347 5.087 4.740 0.000 0.000 0.253 243 N C -1.974 173.579 175.510 0.072 0.000 1.621 243 N CA 0.032 53.127 53.050 0.076 0.000 0.785 243 N CB 0.787 39.307 38.487 0.055 0.000 1.332 243 N HN 0.105 nan 8.380 nan 0.000 0.514 244 T N 0.999 115.607 114.554 0.089 0.000 2.807 244 T HA 0.381 4.731 4.350 0.000 0.000 0.279 244 T C -1.001 173.783 174.700 0.140 0.000 0.993 244 T CA -0.382 61.769 62.100 0.086 0.000 0.970 244 T CB 1.518 70.442 68.868 0.093 0.000 0.950 244 T HN 0.164 nan 8.240 nan 0.000 0.441 245 L N 4.968 126.238 121.223 0.077 0.000 2.277 245 L HA 0.655 4.995 4.340 0.000 0.000 0.284 245 L C -1.181 175.808 176.870 0.198 0.000 1.028 245 L CA -0.830 54.067 54.840 0.096 0.000 0.835 245 L CB 0.599 42.581 42.059 -0.128 0.000 1.215 245 L HN 0.533 nan 8.230 nan 0.000 0.425 246 L N 5.176 126.597 121.223 0.330 0.000 2.282 246 L HA 0.455 4.795 4.340 0.000 0.000 0.288 246 L C -1.006 176.241 176.870 0.629 0.000 1.033 246 L CA -0.141 54.963 54.840 0.441 0.000 0.807 246 L CB 0.881 43.173 42.059 0.388 0.000 1.209 246 L HN 0.670 nan 8.230 nan 0.000 0.423 247 H N 5.115 124.511 119.070 0.543 0.000 2.700 247 H HA 0.288 4.844 4.556 0.000 0.000 0.269 247 H C -1.014 174.537 175.328 0.371 0.000 1.222 247 H CA -0.694 55.661 56.048 0.512 0.000 1.254 247 H CB 0.383 30.427 29.762 0.471 0.000 1.413 247 H HN 0.735 nan 8.280 nan 0.000 0.507 248 C N 6.671 126.212 119.300 0.401 0.000 2.227 248 C HA 0.598 5.058 4.460 0.000 0.000 0.333 248 C C -0.378 174.713 174.990 0.168 0.000 1.145 248 C CA -0.461 58.746 59.018 0.316 0.000 1.643 248 C CB -1.621 26.462 27.740 0.570 0.000 2.185 248 C HN 0.647 nan 8.230 nan 0.000 0.497 249 V N 7.322 127.216 119.914 -0.033 0.000 2.709 249 V HA 0.521 4.641 4.120 0.000 0.000 0.308 249 V C 0.206 176.295 176.094 -0.009 0.000 1.062 249 V CA -0.273 61.992 62.300 -0.060 0.000 0.901 249 V CB 1.600 33.251 31.823 -0.286 0.000 1.003 249 V HN 1.024 nan 8.190 nan 0.000 0.425 250 N N 4.181 122.897 118.700 0.028 0.000 2.714 250 N HA -0.169 4.571 4.740 0.000 0.000 0.252 250 N C -0.392 175.121 175.510 0.005 0.000 1.014 250 N CA 0.585 53.642 53.050 0.012 0.000 0.735 250 N CB -0.723 37.757 38.487 -0.013 0.000 0.924 250 N HN 0.745 nan 8.380 nan 0.000 0.540 251 N N 0.355 119.079 118.700 0.041 0.000 2.443 251 N HA 0.276 5.016 4.740 0.000 0.000 0.293 251 N C -1.179 174.348 175.510 0.028 0.000 1.159 251 N CA -0.209 52.827 53.050 -0.023 0.000 0.904 251 N CB 1.069 39.484 38.487 -0.120 0.000 1.214 251 N HN 0.117 nan 8.380 nan 0.000 0.513 252 Y N 1.733 121.910 120.300 -0.205 0.000 2.388 252 Y HA 0.410 4.960 4.550 0.000 0.000 0.328 252 Y C -1.364 174.516 175.900 -0.033 0.000 0.963 252 Y CA -1.492 56.550 58.100 -0.095 0.000 1.240 252 Y CB -0.130 38.236 38.460 -0.158 0.000 1.118 252 Y HN 0.307 nan 8.280 nan 0.000 0.484 253 F N 7.423 127.346 119.950 -0.045 0.000 2.371 253 F HA 0.316 4.843 4.527 0.000 0.000 0.363 253 F C -0.725 175.050 175.800 -0.042 0.000 1.122 253 F CA -0.732 57.257 58.000 -0.019 0.000 1.129 253 F CB 0.473 39.509 39.000 0.060 0.000 1.173 253 F HN 0.416 nan 8.300 nan 0.000 0.489 254 Y N 3.146 123.410 120.300 -0.059 0.000 2.406 254 Y HA 0.420 4.970 4.550 0.000 0.000 0.340 254 Y C -0.332 175.676 175.900 0.179 0.000 0.975 254 Y CA -1.829 56.245 58.100 -0.044 0.000 1.056 254 Y CB 1.202 39.476 38.460 -0.309 0.000 1.210 254 Y HN 0.616 nan 8.280 nan 0.000 0.448 255 D N 4.703 124.824 120.400 -0.465 0.000 3.187 255 D HA -0.190 4.450 4.640 0.000 0.000 0.244 255 D C -1.382 174.807 176.300 -0.186 0.000 1.114 255 D CA 1.067 54.811 54.000 -0.428 0.000 0.920 255 D CB -0.910 39.530 40.800 -0.600 0.000 0.970 255 D HN 0.591 nan 8.370 nan 0.000 0.418 256 I N 1.482 121.978 120.570 -0.124 0.000 2.405 256 I HA 0.126 4.297 4.170 0.000 0.000 0.280 256 I C 0.436 176.385 176.117 -0.280 0.000 1.027 256 I CA -0.639 60.572 61.300 -0.149 0.000 1.161 256 I CB 1.628 39.586 38.000 -0.070 0.000 1.300 256 I HN 0.091 nan 8.210 nan 0.000 0.463 257 S N 4.986 120.337 115.700 -0.581 0.000 2.642 257 S HA 0.706 5.176 4.470 0.000 0.000 0.309 257 S C 0.414 174.696 174.600 -0.530 0.000 1.125 257 S CA 0.428 58.203 58.200 -0.708 0.000 1.055 257 S CB -0.136 62.258 63.200 -1.343 0.000 1.157 257 S HN 1.006 nan 8.310 nan 0.000 0.513 258 G N 3.441 112.051 108.800 -0.316 0.000 2.152 258 G HA2 0.088 4.048 3.960 0.000 0.000 0.058 258 G HA3 0.088 4.048 3.960 0.000 0.000 0.058 258 G C -0.855 173.972 174.900 -0.123 0.000 0.966 258 G CA -0.206 44.763 45.100 -0.219 0.000 1.149 258 G HN 0.854 nan 8.290 nan 0.000 0.402 259 H N -0.074 118.890 119.070 -0.177 0.000 2.928 259 H HA 0.863 5.419 4.556 0.000 0.000 0.371 259 H C 0.457 175.670 175.328 -0.193 0.000 1.186 259 H CA -0.040 55.909 56.048 -0.165 0.000 1.134 259 H CB 1.478 31.160 29.762 -0.133 0.000 1.824 259 H HN 1.072 nan 8.280 nan 0.000 0.554 260 A N 1.897 124.688 122.820 -0.048 0.000 2.179 260 A HA 0.268 4.588 4.320 0.000 0.000 0.224 260 A C 0.032 177.544 177.584 -0.120 0.000 1.759 260 A CA -0.155 51.806 52.037 -0.126 0.000 0.688 260 A CB -0.474 18.451 19.000 -0.125 0.000 1.342 260 A HN 0.383 nan 8.150 nan 0.000 0.543 261 F N 1.297 121.168 119.950 -0.131 0.000 2.471 261 F HA 0.367 4.894 4.527 0.000 0.000 0.353 261 F C 0.435 176.229 175.800 -0.009 0.000 1.113 261 F CA 0.616 58.574 58.000 -0.070 0.000 1.262 261 F CB 0.618 39.514 39.000 -0.174 0.000 1.146 261 F HN 0.310 nan 8.300 nan 0.000 0.578 262 E N 4.375 124.707 120.200 0.219 0.000 2.460 262 E HA 0.330 4.680 4.350 0.000 0.000 0.249 262 E C -1.111 175.597 176.600 0.180 0.000 0.962 262 E CA -0.237 56.241 56.400 0.130 0.000 0.787 262 E CB 1.338 31.070 29.700 0.053 0.000 1.341 262 E HN 0.426 nan 8.360 nan 0.000 0.407 263 I N 2.264 122.961 120.570 0.212 0.000 2.312 263 I HA 0.392 4.562 4.170 0.000 0.000 0.290 263 I C 0.797 176.949 176.117 0.057 0.000 1.008 263 I CA -0.528 60.880 61.300 0.180 0.000 1.226 263 I CB 1.356 39.524 38.000 0.280 0.000 1.371 263 I HN 0.403 nan 8.210 nan 0.000 0.468 264 G N 4.521 113.332 108.800 0.019 0.000 2.613 264 G HA2 0.408 4.368 3.960 0.000 0.000 0.303 264 G HA3 0.408 4.368 3.960 0.000 0.000 0.303 264 G C -0.528 174.305 174.900 -0.111 0.000 1.312 264 G CA -0.608 44.477 45.100 -0.025 0.000 1.036 264 G HN 0.607 nan 8.290 nan 0.000 0.513 265 E N -0.658 119.482 120.200 -0.101 0.000 2.452 265 E HA 0.329 4.680 4.350 0.000 0.000 0.261 265 E C 1.132 177.637 176.600 -0.157 0.000 0.987 265 E CA 1.155 57.471 56.400 -0.141 0.000 0.926 265 E CB 0.600 30.255 29.700 -0.074 0.000 0.934 265 E HN 0.993 nan 8.360 nan 0.000 0.452 266 G N 2.365 110.998 108.800 -0.277 0.000 2.176 266 G HA2 -0.249 3.711 3.960 0.000 0.000 0.253 266 G HA3 -0.249 3.711 3.960 0.000 0.000 0.253 266 G C 0.421 175.068 174.900 -0.422 0.000 0.979 266 G CA -0.196 44.751 45.100 -0.255 0.000 0.641 266 G HN 0.789 nan 8.290 nan 0.000 0.530 267 G N -0.282 108.212 108.800 -0.510 0.000 2.322 267 G HA2 0.617 4.577 3.960 0.000 0.000 0.309 267 G HA3 0.617 4.577 3.960 0.000 0.000 0.309 267 G C -0.880 173.616 174.900 -0.673 0.000 1.121 267 G CA -0.701 44.181 45.100 -0.364 0.000 0.886 267 G HN 0.310 nan 8.290 nan 0.000 0.447 268 Y N 1.308 121.513 120.300 -0.160 0.000 2.350 268 Y HA 0.517 5.067 4.550 0.000 0.000 0.338 268 Y C -0.095 175.673 175.900 -0.219 0.000 0.961 268 Y CA -0.881 56.933 58.100 -0.477 0.000 1.100 268 Y CB 2.632 40.663 38.460 -0.714 0.000 1.179 268 Y HN 0.350 nan 8.280 nan 0.000 0.454 269 V N 4.866 124.766 119.914 -0.023 0.000 2.588 269 V HA 0.407 4.527 4.120 0.000 0.000 0.304 269 V C -1.191 175.217 176.094 0.523 0.000 1.042 269 V CA -0.793 61.693 62.300 0.310 0.000 0.877 269 V CB 2.160 34.161 31.823 0.297 0.000 0.996 269 V HN 0.515 nan 8.190 nan 0.000 0.425 270 L N 4.986 126.592 121.223 0.639 0.000 2.324 270 L HA 0.866 5.206 4.340 0.000 0.000 0.274 270 L C 0.148 177.298 176.870 0.465 0.000 1.012 270 L CA -0.518 54.681 54.840 0.598 0.000 0.859 270 L CB 0.820 43.225 42.059 0.576 0.000 1.224 270 L HN 0.748 nan 8.230 nan 0.000 0.429 271 A N 5.267 128.260 122.820 0.288 0.000 2.253 271 A HA 0.719 5.039 4.320 0.000 0.000 0.316 271 A C -0.449 177.243 177.584 0.180 0.000 1.327 271 A CA -0.376 51.825 52.037 0.274 0.000 0.917 271 A CB 0.238 19.394 19.000 0.260 0.000 1.162 271 A HN 0.774 nan 8.150 nan 0.000 0.535 272 E N 1.275 121.598 120.200 0.205 0.000 2.356 272 E HA 0.600 4.950 4.350 0.000 0.000 0.275 272 E C 0.417 177.090 176.600 0.122 0.000 0.904 272 E CA -0.788 55.696 56.400 0.140 0.000 0.757 272 E CB 1.275 31.071 29.700 0.160 0.000 1.232 272 E HN 1.523 nan 8.360 nan 0.000 0.442 273 G N 2.200 111.062 108.800 0.103 0.000 2.233 273 G HA2 -0.291 3.669 3.960 0.000 0.000 0.270 273 G HA3 -0.291 3.669 3.960 0.000 0.000 0.270 273 G C -0.346 174.600 174.900 0.077 0.000 1.011 273 G CA 0.453 45.619 45.100 0.109 0.000 0.762 273 G HN 0.583 nan 8.290 nan 0.000 0.511 274 N N -0.990 117.727 118.700 0.028 0.000 2.434 274 N HA 0.562 5.302 4.740 0.000 0.000 0.266 274 N C -0.290 175.070 175.510 -0.249 0.000 1.223 274 N CA -0.160 52.843 53.050 -0.079 0.000 0.972 274 N CB 1.933 40.341 38.487 -0.132 0.000 1.207 274 N HN 0.046 nan 8.380 nan 0.000 0.525 275 V N 1.847 121.596 119.914 -0.276 0.000 2.525 275 V HA 0.394 4.514 4.120 0.000 0.000 0.299 275 V C -1.164 174.814 176.094 -0.193 0.000 1.034 275 V CA -0.633 61.563 62.300 -0.173 0.000 0.863 275 V CB 0.830 32.690 31.823 0.061 0.000 0.999 275 V HN 0.439 nan 8.190 nan 0.000 0.423 276 F N 3.484 123.457 119.950 0.037 0.000 2.347 276 F HA 0.564 5.091 4.527 0.000 0.000 0.366 276 F C 0.469 176.397 175.800 0.213 0.000 1.107 276 F CA -0.441 57.632 58.000 0.123 0.000 1.058 276 F CB 1.392 40.370 39.000 -0.036 0.000 1.236 276 F HN 0.300 nan 8.300 nan 0.000 0.456 277 Q N 2.672 122.732 119.800 0.434 0.000 2.348 277 Q HA 0.267 4.607 4.340 0.000 0.000 0.265 277 Q C -0.373 175.838 176.000 0.352 0.000 0.998 277 Q CA -0.584 55.480 55.803 0.436 0.000 0.831 277 Q CB 1.408 30.503 28.738 0.594 0.000 1.251 277 Q HN 0.739 nan 8.270 nan 0.000 0.456 278 N N 0.360 119.210 118.700 0.250 0.000 2.738 278 N HA -0.163 4.577 4.740 0.000 0.000 0.249 278 N C -1.159 174.388 175.510 0.062 0.000 1.047 278 N CA 0.373 53.499 53.050 0.126 0.000 0.707 278 N CB -0.888 37.645 38.487 0.076 0.000 0.937 278 N HN 0.190 nan 8.380 nan 0.000 0.545 279 V N 0.356 120.334 119.914 0.107 0.000 2.313 279 V HA 0.171 4.291 4.120 0.000 0.000 0.278 279 V C 0.934 177.029 176.094 0.002 0.000 1.017 279 V CA -0.667 61.667 62.300 0.057 0.000 0.823 279 V CB 1.552 33.462 31.823 0.144 0.000 1.010 279 V HN 0.186 nan 8.190 nan 0.000 0.443 280 D N 2.858 123.225 120.400 -0.055 0.000 2.108 280 D HA -0.105 4.535 4.640 0.000 0.000 0.190 280 D C 0.875 177.138 176.300 -0.062 0.000 0.995 280 D CA 1.717 55.678 54.000 -0.065 0.000 0.834 280 D CB 0.057 40.796 40.800 -0.101 0.000 0.967 280 D HN 0.557 nan 8.370 nan 0.000 0.446 281 T N 0.369 114.882 114.554 -0.067 0.000 2.815 281 T HA 0.356 4.706 4.350 0.000 0.000 0.289 281 T C 1.249 175.880 174.700 -0.116 0.000 1.000 281 T CA -0.584 61.470 62.100 -0.077 0.000 0.958 281 T CB 2.512 71.360 68.868 -0.034 0.000 0.944 281 T HN -0.258 nan 8.240 nan 0.000 0.442 282 V N 3.005 122.784 119.914 -0.224 0.000 2.488 282 V HA 0.136 4.256 4.120 0.000 0.000 0.246 282 V C 0.515 176.332 176.094 -0.461 0.000 1.046 282 V CA 0.871 62.909 62.300 -0.437 0.000 1.053 282 V CB -0.141 31.235 31.823 -0.744 0.000 0.679 282 V HN 0.601 nan 8.190 nan 0.000 0.458 283 L N -0.195 120.826 121.223 -0.337 0.000 2.404 283 L HA 0.509 4.849 4.340 0.000 0.000 0.272 283 L C 0.219 177.033 176.870 -0.094 0.000 0.980 283 L CA -0.050 54.667 54.840 -0.206 0.000 0.836 283 L CB 1.791 43.749 42.059 -0.168 0.000 1.238 283 L HN 0.053 nan 8.230 nan 0.000 0.408 284 E N 2.153 122.305 120.200 -0.079 0.000 2.045 284 E HA 0.221 4.571 4.350 0.000 0.000 0.195 284 E C -0.225 176.329 176.600 -0.075 0.000 0.953 284 E CA 0.785 57.085 56.400 -0.165 0.000 0.859 284 E CB 0.292 29.687 29.700 -0.508 0.000 0.854 284 E HN 0.617 nan 8.360 nan 0.000 0.471 285 T N 0.388 114.912 114.554 -0.049 0.000 2.845 285 T HA 0.299 4.649 4.350 0.000 0.000 0.288 285 T C -1.310 173.487 174.700 0.161 0.000 0.980 285 T CA -0.110 62.008 62.100 0.030 0.000 1.071 285 T CB 0.708 69.578 68.868 0.003 0.000 0.941 285 T HN 0.206 nan 8.240 nan 0.000 0.487 286 Y N 1.935 122.234 120.300 -0.002 0.000 2.475 286 Y HA 0.331 4.881 4.550 0.000 0.000 0.343 286 Y C 0.292 176.191 175.900 -0.001 0.000 1.068 286 Y CA -1.002 57.105 58.100 0.013 0.000 1.307 286 Y CB 0.688 39.163 38.460 0.025 0.000 1.097 286 Y HN 0.777 nan 8.280 nan 0.000 0.530 287 E N 2.037 122.054 120.200 -0.305 0.000 2.572 287 E HA 0.234 4.585 4.350 0.000 0.000 0.220 287 E C 0.922 177.279 176.600 -0.404 0.000 0.945 287 E CA 0.122 56.331 56.400 -0.319 0.000 1.070 287 E CB 1.232 30.847 29.700 -0.142 0.000 1.090 287 E HN 0.748 nan 8.360 nan 0.000 0.506 288 G N 1.332 109.842 108.800 -0.484 0.000 2.849 288 G HA2 0.655 4.615 3.960 0.000 0.000 0.174 288 G HA3 0.655 4.615 3.960 0.000 0.000 0.174 288 G C -0.715 173.883 174.900 -0.503 0.000 1.370 288 G CA 0.005 44.828 45.100 -0.462 0.000 1.040 288 G HN 0.147 nan 8.290 nan 0.000 0.582 289 A N -1.719 120.902 122.820 -0.333 0.000 2.401 289 A HA 0.905 5.225 4.320 0.000 0.000 0.310 289 A C -0.451 177.214 177.584 0.135 0.000 1.075 289 A CA 0.046 52.087 52.037 0.005 0.000 0.746 289 A CB 1.644 20.735 19.000 0.150 0.000 1.277 289 A HN 2.064 nan 8.150 nan 0.000 0.425 290 A N 0.581 123.675 122.820 0.456 0.000 2.574 290 A HA 0.711 5.032 4.320 0.000 0.000 0.297 290 A C -1.814 176.046 177.584 0.459 0.000 1.062 290 A CA -0.358 51.918 52.037 0.398 0.000 0.686 290 A CB 1.035 20.141 19.000 0.177 0.000 1.285 290 A HN 1.668 nan 8.150 nan 0.000 0.403 291 F N 2.508 122.641 119.950 0.305 0.000 2.445 291 F HA 0.520 5.047 4.527 0.000 0.000 0.348 291 F C 1.029 176.804 175.800 -0.041 0.000 1.125 291 F CA -0.070 57.987 58.000 0.095 0.000 0.983 291 F CB 2.140 41.175 39.000 0.059 0.000 1.198 291 F HN 0.550 nan 8.300 nan 0.000 0.436 292 T N 1.095 115.248 114.554 -0.668 0.000 3.176 292 T HA 0.232 4.582 4.350 0.000 0.000 0.263 292 T C 0.104 174.432 174.700 -0.621 0.000 1.021 292 T CA 0.214 61.926 62.100 -0.646 0.000 0.905 292 T CB -0.938 67.366 68.868 -0.940 0.000 1.057 292 T HN 0.743 nan 8.240 nan 0.000 0.558 293 V N 0.846 120.081 119.914 -1.132 0.000 5.981 293 V HA -0.139 3.981 4.120 0.000 0.000 0.233 293 V C -1.263 174.594 176.094 -0.394 0.000 0.653 293 V CA 0.158 61.995 62.300 -0.773 0.000 0.677 293 V CB -1.820 29.834 31.823 -0.282 0.000 0.632 293 V HN 0.376 nan 8.190 nan 0.000 0.464 294 P HA -0.093 nan 4.420 nan 0.000 0.217 294 P C 0.760 178.002 177.300 -0.096 0.000 1.148 294 P CA 2.090 65.068 63.100 -0.202 0.000 0.828 294 P CB 0.161 31.762 31.700 -0.165 0.000 0.783 295 S N -5.516 110.146 115.700 -0.064 0.000 2.615 295 S HA 0.312 4.782 4.470 0.000 0.000 0.269 295 S C 0.851 175.463 174.600 0.019 0.000 1.161 295 S CA -0.524 57.671 58.200 -0.008 0.000 0.817 295 S CB 0.722 63.924 63.200 0.003 0.000 1.131 295 S HN -0.191 nan 8.310 nan 0.000 0.467 296 T N 1.687 116.263 114.554 0.037 0.000 2.720 296 T HA -0.080 4.270 4.350 0.000 0.000 0.268 296 T C 1.783 176.515 174.700 0.052 0.000 1.037 296 T CA 2.334 64.463 62.100 0.049 0.000 1.144 296 T CB -0.983 67.914 68.868 0.048 0.000 0.864 296 T HN 0.789 nan 8.240 nan 0.000 0.444 297 T N 2.099 116.680 114.554 0.045 0.000 2.746 297 T HA -0.028 4.322 4.350 0.000 0.000 0.267 297 T C 2.419 177.161 174.700 0.070 0.000 1.039 297 T CA 1.134 63.261 62.100 0.045 0.000 1.142 297 T CB -0.558 68.330 68.868 0.034 0.000 0.866 297 T HN 0.456 nan 8.240 nan 0.000 0.444 298 A N 1.369 124.244 122.820 0.091 0.000 1.972 298 A HA 0.157 4.478 4.320 0.000 0.000 0.219 298 A C 2.589 180.341 177.584 0.280 0.000 1.169 298 A CA 1.589 53.733 52.037 0.177 0.000 0.635 298 A CB -1.213 17.883 19.000 0.160 0.000 0.810 298 A HN 0.519 nan 8.150 nan 0.000 0.446 299 G N -0.466 108.449 108.800 0.191 0.000 2.509 299 G HA2 -0.146 3.814 3.960 0.000 0.000 0.218 299 G HA3 -0.146 3.814 3.960 0.000 0.000 0.218 299 G C 1.233 176.210 174.900 0.128 0.000 1.124 299 G CA 0.804 46.026 45.100 0.203 0.000 0.776 299 G HN 0.697 nan 8.290 nan 0.000 0.547 300 E N 0.142 120.391 120.200 0.083 0.000 2.268 300 E HA -0.080 4.270 4.350 0.000 0.000 0.195 300 E C 2.730 179.327 176.600 -0.004 0.000 0.995 300 E CA 0.909 57.327 56.400 0.030 0.000 0.836 300 E CB -0.031 29.680 29.700 0.018 0.000 0.763 300 E HN 0.493 nan 8.360 nan 0.000 0.491 301 V N -1.300 118.612 119.914 -0.003 0.000 2.759 301 V HA -0.214 3.906 4.120 0.000 0.000 0.256 301 V C 2.094 178.153 176.094 -0.058 0.000 1.080 301 V CA 1.225 63.490 62.300 -0.058 0.000 1.101 301 V CB -0.883 30.869 31.823 -0.119 0.000 0.698 301 V HN 0.296 nan 8.190 nan 0.000 0.477 302 c N 0.396 118.967 118.600 -0.048 0.000 2.419 302 c HA -0.089 4.481 4.570 0.000 0.000 0.281 302 c C 3.209 177.268 174.090 -0.052 0.000 1.336 302 c CA 1.442 57.753 56.329 -0.030 0.000 1.770 302 c CB -1.351 41.139 42.510 -0.034 0.000 1.929 302 c HN 0.766 nan 8.230 nan 0.000 0.509 303 S N 0.785 116.436 115.700 -0.082 0.000 2.372 303 S HA -0.238 4.232 4.470 0.000 0.000 0.227 303 S C 1.854 176.342 174.600 -0.186 0.000 1.044 303 S CA 2.554 60.690 58.200 -0.106 0.000 1.050 303 S CB -0.398 62.749 63.200 -0.090 0.000 0.901 303 S HN 0.733 nan 8.310 nan 0.000 0.447 304 T N 0.289 114.631 114.554 -0.353 0.000 2.746 304 T HA -0.069 4.281 4.350 0.000 0.000 0.267 304 T C 1.385 175.753 174.700 -0.555 0.000 1.039 304 T CA 1.862 63.627 62.100 -0.559 0.000 1.142 304 T CB -0.399 67.915 68.868 -0.923 0.000 0.866 304 T HN 0.686 nan 8.240 nan 0.000 0.444 305 Y N 0.390 120.642 120.300 -0.080 0.000 2.353 305 Y HA 0.392 4.943 4.550 0.000 0.000 0.294 305 Y C 2.143 178.017 175.900 -0.043 0.000 1.135 305 Y CA 0.008 58.078 58.100 -0.049 0.000 1.176 305 Y CB -0.381 38.049 38.460 -0.051 0.000 1.124 305 Y HN 0.016 nan 8.280 nan 0.000 0.537 306 L N -0.468 120.785 121.223 0.050 0.000 2.418 306 L HA 0.221 4.561 4.340 0.000 0.000 0.218 306 L C 1.627 178.484 176.870 -0.022 0.000 1.125 306 L CA 0.967 55.790 54.840 -0.029 0.000 0.835 306 L CB -0.621 41.355 42.059 -0.138 0.000 0.953 306 L HN 0.590 nan 8.230 nan 0.000 0.454 307 G N 1.646 110.424 108.800 -0.036 0.000 2.159 307 G HA2 -0.288 3.672 3.960 0.000 0.000 0.256 307 G HA3 -0.288 3.672 3.960 0.000 0.000 0.256 307 G C 0.308 175.187 174.900 -0.035 0.000 0.977 307 G CA 0.588 45.666 45.100 -0.037 0.000 0.652 307 G HN 0.581 nan 8.290 nan 0.000 0.531 308 R N -1.510 118.967 120.500 -0.037 0.000 2.741 308 R HA 0.599 4.939 4.340 0.000 0.000 0.274 308 R C -1.796 174.493 176.300 -0.019 0.000 1.029 308 R CA -0.996 55.090 56.100 -0.024 0.000 0.880 308 R CB 0.277 30.571 30.300 -0.011 0.000 1.264 308 R HN -0.048 nan 8.270 nan 0.000 0.465 309 D N 0.237 120.637 120.400 -0.001 0.000 2.313 309 D HA 0.293 4.933 4.640 0.000 0.000 0.247 309 D C -0.254 176.071 176.300 0.041 0.000 1.094 309 D CA -0.192 53.820 54.000 0.020 0.000 0.925 309 D CB 1.131 41.946 40.800 0.026 0.000 1.188 309 D HN 0.402 nan 8.370 nan 0.000 0.430 310 c N 0.975 119.622 118.600 0.077 0.000 2.398 310 c HA 0.448 5.019 4.570 0.000 0.000 0.364 310 c C 0.329 174.477 174.090 0.097 0.000 1.219 310 c CA -0.659 55.734 56.329 0.107 0.000 2.312 310 c CB 0.953 43.578 42.510 0.192 0.000 2.428 310 c HN 0.244 nan 8.230 nan 0.000 0.564 311 V N 4.586 124.556 119.914 0.095 0.000 2.472 311 V HA 0.372 4.492 4.120 0.000 0.000 0.290 311 V C 0.392 176.539 176.094 0.089 0.000 1.037 311 V CA -0.389 61.967 62.300 0.093 0.000 0.908 311 V CB 1.283 33.163 31.823 0.095 0.000 0.985 311 V HN 0.805 nan 8.190 nan 0.000 0.454 312 I N 1.851 122.478 120.570 0.096 0.000 3.060 312 I HA 0.342 4.512 4.170 0.000 0.000 0.285 312 I C 0.254 176.392 176.117 0.035 0.000 1.190 312 I CA -0.040 61.295 61.300 0.058 0.000 1.363 312 I CB 0.325 38.365 38.000 0.068 0.000 1.396 312 I HN 0.530 nan 8.210 nan 0.000 0.607 313 N N 2.090 120.753 118.700 -0.062 0.000 2.472 313 N HA 0.487 5.227 4.740 0.000 0.000 0.289 313 N C -0.340 174.767 175.510 -0.672 0.000 1.156 313 N CA -0.400 52.507 53.050 -0.239 0.000 0.940 313 N CB 1.851 40.282 38.487 -0.093 0.000 1.200 313 N HN 0.905 nan 8.380 nan 0.000 0.511 314 G N 0.113 108.345 108.800 -0.947 0.000 2.400 314 G HA2 0.677 4.638 3.960 0.000 0.000 0.333 314 G HA3 0.677 4.638 3.960 0.000 0.000 0.333 314 G C -1.354 173.191 174.900 -0.591 0.000 1.143 314 G CA -0.356 44.133 45.100 -1.019 0.000 0.914 314 G HN 0.335 nan 8.290 nan 0.000 0.480 315 F N 0.341 120.282 119.950 -0.015 0.000 2.539 315 F HA 0.625 5.152 4.527 0.000 0.000 0.318 315 F C 0.518 176.388 175.800 0.116 0.000 1.135 315 F CA -0.753 57.319 58.000 0.121 0.000 0.915 315 F CB 2.998 42.035 39.000 0.063 0.000 1.176 315 F HN 0.664 nan 8.300 nan 0.000 0.440 316 G N 0.662 109.651 108.800 0.316 0.000 2.702 316 G HA2 0.443 4.403 3.960 0.000 0.000 0.295 316 G HA3 0.443 4.403 3.960 0.000 0.000 0.295 316 G C -0.387 174.652 174.900 0.231 0.000 1.446 316 G CA -0.800 44.447 45.100 0.244 0.000 0.983 316 G HN 0.964 nan 8.290 nan 0.000 0.520 317 C N 1.331 120.735 119.300 0.174 0.000 4.268 317 C HA -0.123 4.337 4.460 0.000 0.000 0.299 317 C C 1.235 176.305 174.990 0.133 0.000 1.429 317 C CA 0.745 59.843 59.018 0.133 0.000 2.018 317 C CB -2.984 24.836 27.740 0.133 0.000 1.277 317 C HN 0.762 nan 8.230 nan 0.000 0.767 318 S N -0.873 114.923 115.700 0.159 0.000 2.634 318 S HA 0.783 5.253 4.470 0.000 0.000 0.296 318 S C 0.569 175.202 174.600 0.054 0.000 1.104 318 S CA 0.120 58.408 58.200 0.147 0.000 0.920 318 S CB 1.825 65.202 63.200 0.294 0.000 1.111 318 S HN 0.850 nan 8.310 nan 0.000 0.493 319 G N 1.132 109.923 108.800 -0.015 0.000 2.651 319 G HA2 0.444 4.404 3.960 0.000 0.000 0.260 319 G HA3 0.444 4.404 3.960 0.000 0.000 0.260 319 G C 0.185 174.966 174.900 -0.198 0.000 1.216 319 G CA -0.371 44.670 45.100 -0.098 0.000 0.913 319 G HN 0.733 nan 8.290 nan 0.000 0.535 320 T N -2.648 111.750 114.554 -0.260 0.000 2.849 320 T HA 0.543 4.894 4.350 0.000 0.000 0.284 320 T C -0.923 173.614 174.700 -0.272 0.000 1.004 320 T CA -0.337 61.512 62.100 -0.417 0.000 1.021 320 T CB 1.453 70.122 68.868 -0.332 0.000 1.013 320 T HN 0.445 nan 8.240 nan 0.000 0.527 321 F N 0.651 120.260 119.950 -0.568 0.000 3.152 321 F HA 0.493 5.020 4.527 0.000 0.000 0.367 321 F C -1.218 174.383 175.800 -0.330 0.000 1.272 321 F CA -1.249 56.517 58.000 -0.390 0.000 1.172 321 F CB 1.154 39.974 39.000 -0.300 0.000 1.552 321 F HN 0.705 nan 8.300 nan 0.000 0.616 322 S N 5.200 120.697 115.700 -0.338 0.000 2.673 322 S HA 0.557 5.027 4.470 0.000 0.000 0.256 322 S C -1.241 173.139 174.600 -0.366 0.000 1.141 322 S CA -0.669 57.306 58.200 -0.375 0.000 1.109 322 S CB 1.671 64.716 63.200 -0.257 0.000 1.101 322 S HN 0.422 nan 8.310 nan 0.000 0.471 323 E N 2.097 122.028 120.200 -0.448 0.000 2.340 323 E HA 0.406 4.756 4.350 0.000 0.000 0.273 323 E C -1.144 175.369 176.600 -0.144 0.000 0.891 323 E CA -0.669 55.555 56.400 -0.293 0.000 0.757 323 E CB 1.846 31.283 29.700 -0.438 0.000 1.231 323 E HN 0.619 nan 8.360 nan 0.000 0.439 324 D N -0.940 119.503 120.400 0.072 0.000 2.819 324 D HA 0.096 4.736 4.640 0.000 0.000 0.326 324 D C -0.657 175.871 176.300 0.380 0.000 1.408 324 D CA -0.456 53.729 54.000 0.308 0.000 0.811 324 D CB -0.084 40.851 40.800 0.225 0.000 1.148 324 D HN -0.026 nan 8.370 nan 0.000 0.457 325 S N 0.107 116.035 115.700 0.380 0.000 2.516 325 S HA 0.283 4.753 4.470 0.000 0.000 0.282 325 S C 1.286 175.982 174.600 0.161 0.000 1.286 325 S CA 0.090 58.488 58.200 0.330 0.000 1.066 325 S CB 1.060 64.548 63.200 0.480 0.000 0.884 325 S HN 0.488 nan 8.310 nan 0.000 0.491 326 T N -1.440 113.068 114.554 -0.077 0.000 3.010 326 T HA 0.020 4.370 4.350 0.000 0.000 0.257 326 T C 1.928 176.384 174.700 -0.407 0.000 1.020 326 T CA 0.252 62.094 62.100 -0.430 0.000 0.938 326 T CB -0.170 68.449 68.868 -0.415 0.000 1.049 326 T HN 0.558 nan 8.240 nan 0.000 0.522 327 S N 2.911 118.534 115.700 -0.128 0.000 2.392 327 S HA -0.202 4.268 4.470 0.000 0.000 0.232 327 S C 1.712 176.246 174.600 -0.110 0.000 1.041 327 S CA 1.437 59.598 58.200 -0.064 0.000 1.026 327 S CB -1.243 62.003 63.200 0.076 0.000 0.845 327 S HN 0.765 nan 8.310 nan 0.000 0.465 328 F N 1.358 121.237 119.950 -0.119 0.000 2.710 328 F HA 0.425 4.952 4.527 0.000 0.000 0.298 328 F C 1.613 177.316 175.800 -0.162 0.000 1.137 328 F CA -0.376 57.508 58.000 -0.193 0.000 1.444 328 F CB -0.645 38.224 39.000 -0.219 0.000 1.111 328 F HN 0.052 nan 8.300 nan 0.000 0.580 329 L N 1.055 121.787 121.223 -0.818 0.000 2.189 329 L HA -0.229 4.111 4.340 0.000 0.000 0.214 329 L C 2.716 179.211 176.870 -0.626 0.000 1.097 329 L CA 1.527 55.922 54.840 -0.741 0.000 0.764 329 L CB -1.021 40.356 42.059 -1.136 0.000 0.900 329 L HN 0.468 nan 8.230 nan 0.000 0.436 330 S N -1.231 114.061 115.700 -0.679 0.000 2.419 330 S HA -0.189 4.281 4.470 0.000 0.000 0.233 330 S C 1.369 175.945 174.600 -0.040 0.000 1.016 330 S CA 1.202 59.226 58.200 -0.294 0.000 0.974 330 S CB -0.404 62.715 63.200 -0.135 0.000 0.786 330 S HN 0.400 nan 8.310 nan 0.000 0.492 331 D N 0.808 121.173 120.400 -0.060 0.000 2.350 331 D HA 0.043 4.683 4.640 0.000 0.000 0.216 331 D C 0.908 177.159 176.300 -0.081 0.000 0.968 331 D CA 0.601 54.547 54.000 -0.089 0.000 0.894 331 D CB -0.396 40.294 40.800 -0.185 0.000 0.909 331 D HN 0.509 nan 8.370 nan 0.000 0.520 332 F N 1.128 121.094 119.950 0.027 0.000 2.615 332 F HA 0.086 4.613 4.527 0.000 0.000 0.297 332 F C 1.028 176.889 175.800 0.102 0.000 1.124 332 F CA 0.090 58.150 58.000 0.099 0.000 1.451 332 F CB -0.096 38.931 39.000 0.046 0.000 1.103 332 F HN -0.244 nan 8.300 nan 0.000 0.569 333 E N 0.389 120.740 120.200 0.252 0.000 2.417 333 E HA 0.235 4.585 4.350 0.000 0.000 0.261 333 E C 1.166 177.842 176.600 0.127 0.000 1.000 333 E CA 0.686 57.196 56.400 0.182 0.000 0.919 333 E CB 0.157 29.954 29.700 0.162 0.000 0.955 333 E HN 0.395 nan 8.360 nan 0.000 0.455 334 G N 2.764 111.631 108.800 0.111 0.000 2.147 334 G HA2 -0.239 3.721 3.960 0.000 0.000 0.244 334 G HA3 -0.239 3.721 3.960 0.000 0.000 0.244 334 G C -0.007 174.957 174.900 0.106 0.000 1.005 334 G CA 0.021 45.173 45.100 0.086 0.000 0.713 334 G HN 0.320 nan 8.290 nan 0.000 0.515 335 K N -0.227 120.264 120.400 0.152 0.000 2.352 335 K HA 0.443 4.763 4.320 0.000 0.000 0.240 335 K C -0.302 176.390 176.600 0.152 0.000 1.017 335 K CA -1.092 55.321 56.287 0.209 0.000 0.851 335 K CB 0.734 33.460 32.500 0.378 0.000 1.261 335 K HN 0.077 nan 8.250 nan 0.000 0.451 336 N N 1.613 120.391 118.700 0.131 0.000 2.437 336 N HA 0.226 4.966 4.740 0.000 0.000 0.243 336 N C -0.533 174.926 175.510 -0.085 0.000 1.041 336 N CA -0.304 52.763 53.050 0.028 0.000 0.940 336 N CB 0.363 38.863 38.487 0.022 0.000 1.133 336 N HN 0.296 nan 8.380 nan 0.000 0.506 337 I N 1.794 122.339 120.570 -0.043 0.000 2.342 337 I HA 0.199 4.369 4.170 0.000 0.000 0.291 337 I C 0.846 176.961 176.117 -0.003 0.000 1.010 337 I CA -0.533 60.731 61.300 -0.059 0.000 1.308 337 I CB 1.007 38.989 38.000 -0.030 0.000 1.400 337 I HN 0.388 nan 8.210 nan 0.000 0.488 338 A N 5.068 127.919 122.820 0.051 0.000 2.462 338 A HA 0.451 4.771 4.320 0.000 0.000 0.243 338 A C 0.652 178.288 177.584 0.088 0.000 1.076 338 A CA -0.302 51.761 52.037 0.044 0.000 0.773 338 A CB -0.073 18.933 19.000 0.008 0.000 1.010 338 A HN 0.803 nan 8.150 nan 0.000 0.493 339 S N 0.980 116.701 115.700 0.035 0.000 2.600 339 S HA 0.631 5.102 4.470 0.000 0.000 0.265 339 S C 0.068 174.690 174.600 0.038 0.000 1.325 339 S CA -0.061 58.160 58.200 0.035 0.000 1.002 339 S CB 1.132 64.339 63.200 0.012 0.000 0.921 339 S HN 1.927 nan 8.310 nan 0.000 0.554 340 A N 1.281 124.125 122.820 0.040 0.000 2.393 340 A HA 0.741 5.061 4.320 0.000 0.000 0.306 340 A C -0.041 177.556 177.584 0.021 0.000 1.050 340 A CA -0.824 51.235 52.037 0.035 0.000 0.724 340 A CB 1.477 20.518 19.000 0.067 0.000 1.248 340 A HN 0.797 nan 8.150 nan 0.000 0.424 341 S N 0.297 116.002 115.700 0.008 0.000 2.745 341 S HA 0.771 5.241 4.470 0.000 0.000 0.292 341 S C 0.519 175.119 174.600 -0.000 0.000 1.133 341 S CA -0.087 58.108 58.200 -0.008 0.000 0.998 341 S CB 1.518 64.701 63.200 -0.028 0.000 1.087 341 S HN 1.435 nan 8.310 nan 0.000 0.551 342 A N 0.474 123.276 122.820 -0.031 0.000 2.371 342 A HA 0.407 4.727 4.320 0.000 0.000 0.257 342 A C 0.722 178.265 177.584 -0.068 0.000 1.089 342 A CA -0.335 51.675 52.037 -0.044 0.000 0.794 342 A CB -0.418 18.509 19.000 -0.121 0.000 1.029 342 A HN 1.022 nan 8.150 nan 0.000 0.488 343 Y N 1.017 121.293 120.300 -0.040 0.000 2.403 343 Y HA -0.166 4.384 4.550 0.000 0.000 0.291 343 Y C 2.008 177.857 175.900 -0.086 0.000 1.143 343 Y CA 1.700 59.761 58.100 -0.066 0.000 1.257 343 Y CB -1.492 36.933 38.460 -0.058 0.000 0.984 343 Y HN 0.596 nan 8.280 nan 0.000 0.550 344 T N -1.876 112.246 114.554 -0.720 0.000 2.897 344 T HA -0.187 4.163 4.350 0.000 0.000 0.271 344 T C 1.682 176.219 174.700 -0.272 0.000 1.084 344 T CA 1.298 63.074 62.100 -0.540 0.000 1.123 344 T CB -0.780 67.781 68.868 -0.512 0.000 0.865 344 T HN 0.589 nan 8.240 nan 0.000 0.496 345 S N -0.013 115.558 115.700 -0.215 0.000 2.511 345 S HA 0.221 4.691 4.470 0.000 0.000 0.214 345 S C 1.833 176.324 174.600 -0.181 0.000 0.997 345 S CA 0.085 58.182 58.200 -0.172 0.000 0.908 345 S CB -0.325 62.795 63.200 -0.133 0.000 0.803 345 S HN 0.317 nan 8.310 nan 0.000 0.504 346 V N 2.980 122.791 119.914 -0.171 0.000 2.233 346 V HA -0.214 3.906 4.120 0.000 0.000 0.247 346 V C 3.189 179.061 176.094 -0.370 0.000 1.050 346 V CA 2.123 64.305 62.300 -0.196 0.000 1.010 346 V CB -1.598 30.156 31.823 -0.115 0.000 0.637 346 V HN 0.651 nan 8.190 nan 0.000 0.444 347 A N -0.552 121.938 122.820 -0.550 0.000 1.869 347 A HA -0.324 3.996 4.320 0.000 0.000 0.218 347 A C 2.579 179.755 177.584 -0.681 0.000 1.203 347 A CA 2.860 54.274 52.037 -1.039 0.000 0.638 347 A CB -1.124 17.322 19.000 -0.923 0.000 0.831 347 A HN 0.507 nan 8.150 nan 0.000 0.450 348 S N -1.123 114.328 115.700 -0.415 0.000 2.356 348 S HA -0.208 4.262 4.470 0.000 0.000 0.223 348 S C 2.234 176.685 174.600 -0.249 0.000 1.032 348 S CA 1.660 59.687 58.200 -0.289 0.000 1.005 348 S CB -0.363 62.714 63.200 -0.205 0.000 0.867 348 S HN 0.599 nan 8.310 nan 0.000 0.449 349 R N 0.041 120.406 120.500 -0.225 0.000 2.073 349 R HA -0.044 4.296 4.340 0.000 0.000 0.234 349 R C 2.165 178.361 176.300 -0.172 0.000 1.134 349 R CA 1.718 57.719 56.100 -0.165 0.000 0.952 349 R CB -0.466 29.755 30.300 -0.131 0.000 0.850 349 R HN 0.373 nan 8.270 nan 0.000 0.433 350 V N 0.848 120.623 119.914 -0.232 0.000 2.261 350 V HA -0.237 3.883 4.120 0.000 0.000 0.246 350 V C 2.390 178.310 176.094 -0.289 0.000 1.047 350 V CA 1.850 64.018 62.300 -0.220 0.000 1.015 350 V CB -0.436 31.266 31.823 -0.201 0.000 0.642 350 V HN 0.462 nan 8.190 nan 0.000 0.446 351 V N -0.857 118.801 119.914 -0.428 0.000 2.828 351 V HA -0.113 4.007 4.120 0.000 0.000 0.260 351 V C 2.136 178.090 176.094 -0.233 0.000 1.101 351 V CA 2.014 64.043 62.300 -0.451 0.000 1.123 351 V CB -1.171 30.391 31.823 -0.435 0.000 0.704 351 V HN 0.405 nan 8.190 nan 0.000 0.493 352 A N -0.154 122.561 122.820 -0.174 0.000 2.169 352 A HA 0.222 4.542 4.320 0.000 0.000 0.210 352 A C 1.925 179.486 177.584 -0.038 0.000 1.168 352 A CA 0.803 52.781 52.037 -0.099 0.000 0.813 352 A CB -0.248 18.696 19.000 -0.093 0.000 0.861 352 A HN 0.613 nan 8.150 nan 0.000 0.481 353 N N -0.552 118.132 118.700 -0.026 0.000 2.210 353 N HA 0.201 4.941 4.740 0.000 0.000 0.203 353 N C 0.421 175.986 175.510 0.092 0.000 1.175 353 N CA 0.479 53.577 53.050 0.079 0.000 0.894 353 N CB 0.622 39.153 38.487 0.073 0.000 1.041 353 N HN 0.343 nan 8.380 nan 0.000 0.506 354 A N 1.102 123.922 122.820 -0.001 0.000 2.401 354 A HA 0.611 4.931 4.320 0.000 0.000 0.259 354 A C 0.954 178.607 177.584 0.115 0.000 1.103 354 A CA 0.503 52.546 52.037 0.010 0.000 0.789 354 A CB 0.081 19.124 19.000 0.072 0.000 1.035 354 A HN 0.292 nan 8.150 nan 0.000 0.491 355 G N 0.428 109.326 108.800 0.163 0.000 2.712 355 G HA2 0.010 3.970 3.960 0.000 0.000 0.683 355 G HA3 0.010 3.970 3.960 0.000 0.000 0.683 355 G C -0.258 174.806 174.900 0.273 0.000 1.320 355 G CA -0.103 45.155 45.100 0.263 0.000 0.847 355 G HN 1.227 nan 8.290 nan 0.000 0.553 356 Q N 0.726 120.651 119.800 0.209 0.000 2.332 356 Q HA 0.443 4.783 4.340 0.000 0.000 0.263 356 Q C 1.446 177.508 176.000 0.104 0.000 0.979 356 Q CA 1.269 57.156 55.803 0.140 0.000 0.885 356 Q CB 0.489 29.287 28.738 0.099 0.000 1.218 356 Q HN 2.644 nan 8.270 nan 0.000 0.405 357 G N 4.158 112.988 108.800 0.051 0.000 2.234 357 G HA2 -0.233 3.728 3.960 0.000 0.000 0.235 357 G HA3 -0.233 3.728 3.960 0.000 0.000 0.235 357 G C 0.438 175.344 174.900 0.010 0.000 0.997 357 G CA 0.211 45.326 45.100 0.025 0.000 0.623 357 G HN 0.694 nan 8.290 nan 0.000 0.514 358 N N 0.301 119.027 118.700 0.043 0.000 2.276 358 N HA 0.300 5.040 4.740 0.000 0.000 0.212 358 N C 0.678 176.151 175.510 -0.062 0.000 1.127 358 N CA 0.099 53.176 53.050 0.044 0.000 0.834 358 N CB 0.626 39.185 38.487 0.120 0.000 1.014 358 N HN 0.570 nan 8.380 nan 0.000 0.491 359 L N 0.000 121.066 121.223 -0.262 0.000 2.949 359 L HA 0.000 4.340 4.340 0.000 0.000 0.249 359 L CA 0.000 54.520 54.840 -0.533 0.000 0.813 359 L CB 0.000 41.731 42.059 -0.546 0.000 0.961 359 L HN 0.000 nan 8.230 nan 0.000 0.502