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_A 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 1.364 110.168 108.800 0.007 0.000 2.348 2 G HA2 0.507 4.468 3.960 0.002 0.000 0.296 2 G HA3 0.507 4.468 3.960 0.002 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 0.887 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 4.545 4.120 0.002 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 4.179 119.925 115.700 0.077 0.000 2.499 4 S HA 0.685 5.156 4.470 0.002 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 0.626 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 3.298 112.206 108.800 0.181 0.000 2.598 5 G HA2 -0.102 3.859 3.960 0.002 0.000 0.244 5 G HA3 -0.102 3.859 3.960 0.002 0.000 0.244 5 G C -0.344 174.690 174.900 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 5.342 4.470 0.002 0.000 0.270 6 S C -0.075 174.014 174.600 -0.851 0.000 1.145 6 S CA 0.502 58.535 58.200 -0.279 0.000 0.852 6 S CB 1.520 64.625 63.200 -0.158 0.000 1.119 6 S HN 2.512 nan 8.310 nan 0.000 0.465 7 A N 0.945 122.859 122.820 -1.509 0.000 2.511 7 A HA 0.489 4.811 4.320 0.002 0.000 0.242 7 A C 0.305 177.491 177.584 -0.665 0.000 1.069 7 A CA 0.060 51.119 52.037 -1.630 0.000 0.763 7 A CB -0.187 18.007 19.000 -1.343 0.000 1.001 7 A HN 0.860 nan 8.150 nan 0.000 0.498 8 E N 1.417 121.344 120.200 -0.456 0.000 2.207 8 E HA 0.563 4.914 4.350 0.002 0.000 0.270 8 E C 0.499 177.010 176.600 -0.148 0.000 0.927 8 E CA 0.201 56.474 56.400 -0.211 0.000 0.799 8 E CB 1.299 30.930 29.700 -0.115 0.000 1.172 8 E HN 1.640 nan 8.360 nan 0.000 0.404 9 G N 2.133 110.864 108.800 -0.114 0.000 2.482 9 G HA2 -0.305 3.656 3.960 0.002 0.000 0.214 9 G HA3 -0.305 3.656 3.960 0.002 0.000 0.214 9 G C 0.229 175.064 174.900 -0.108 0.000 1.271 9 G CA -0.104 44.910 45.100 -0.143 0.000 0.944 9 G HN 0.492 nan 8.290 nan 0.000 0.568 10 F N 1.106 121.110 119.950 0.090 0.000 2.154 10 F HA 0.118 4.646 4.527 0.002 0.000 0.301 10 F C 3.029 178.846 175.800 0.029 0.000 1.087 10 F CA 2.431 60.469 58.000 0.063 0.000 1.274 10 F CB -0.609 38.437 39.000 0.077 0.000 1.009 10 F HN 0.743 nan 8.300 nan 0.000 0.485 11 A N -0.358 122.573 122.820 0.185 0.000 2.327 11 A HA 0.014 4.335 4.320 0.002 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 -1.084 17.991 19.000 0.125 0.000 0.925 11 A HN 0.319 nan 8.150 nan 0.000 0.493 12 E N -0.071 120.102 120.200 -0.045 0.000 2.493 12 E HA 0.274 4.626 4.350 0.002 0.000 0.255 12 E C 1.148 177.716 176.600 -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 29.600 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 3.708 3.960 0.002 0.000 0.188 13 G HA3 -0.253 3.708 3.960 0.002 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 0.758 120.677 119.914 0.008 0.000 2.788 14 V HA 0.581 4.702 4.120 0.002 0.000 0.307 14 V C 1.235 177.384 176.094 0.091 0.000 1.069 14 V CA 1.486 63.832 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 0.985 nan 8.190 nan 0.000 0.492 15 T N -0.242 114.369 114.554 0.096 0.000 2.969 15 T HA 0.517 4.869 4.350 0.002 0.000 0.258 15 T C 1.295 176.052 174.700 0.095 0.000 0.962 15 T CA 0.892 63.046 62.100 0.089 0.000 0.903 15 T CB 0.147 69.049 68.868 0.057 0.000 1.177 15 T HN 2.069 nan 8.240 nan 0.000 0.511 16 G N 1.537 110.396 108.800 0.098 0.000 2.591 16 G HA2 -0.206 3.755 3.960 0.002 0.000 0.298 16 G HA3 -0.206 3.755 3.960 0.002 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 0.663 109.480 108.800 0.027 0.000 2.848 17 G HA2 0.483 4.445 3.960 0.002 0.000 0.208 17 G HA3 0.483 4.445 3.960 0.002 0.000 0.208 17 G C 1.830 176.739 174.900 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 0.714 109.530 108.800 0.027 0.000 2.531 18 G HA2 -0.288 3.673 3.960 0.002 0.000 0.274 18 G HA3 -0.288 3.673 3.960 0.002 0.000 0.274 18 G C 0.212 175.123 174.900 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 2.162 122.572 120.400 0.016 0.000 2.525 19 D HA 0.504 5.146 4.640 0.002 0.000 0.229 19 D C 1.144 177.447 176.300 0.005 0.000 1.202 19 D CA 0.696 54.703 54.000 0.012 0.000 0.828 19 D CB 0.126 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 0.476 123.295 122.820 -0.003 0.000 2.445 20 A HA 0.227 4.548 4.320 0.002 0.000 0.242 20 A C 0.789 178.362 177.584 -0.019 0.000 1.075 20 A CA 0.051 52.082 52.037 -0.010 0.000 0.777 20 A CB 0.199 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 4.475 119.022 114.554 -0.013 0.000 2.829 21 T HA 0.295 4.646 4.350 0.002 0.000 0.293 21 T C -2.205 172.474 174.700 -0.036 0.000 0.970 21 T CA 0.013 62.110 62.100 -0.005 0.000 1.168 21 T CB -0.195 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 -0.490 176.740 177.300 -0.116 0.000 1.193 22 P CA -0.366 62.660 63.100 -0.123 0.000 0.765 22 P CB 0.333 31.982 31.700 -0.085 0.000 0.823 23 V N 1.576 121.297 119.914 -0.320 0.000 2.667 23 V HA 0.549 4.670 4.120 0.002 0.000 0.308 23 V C -1.237 174.649 176.094 -0.347 0.000 1.048 23 V CA -0.767 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 3.276 123.542 120.300 -0.057 0.000 2.555 24 Y HA 0.609 5.160 4.550 0.002 0.000 0.326 24 Y C -2.424 173.571 175.900 0.158 0.000 0.984 24 Y CA -2.602 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 0.220 63.569 63.100 0.415 0.000 0.771 25 P CB 1.286 33.165 31.700 0.298 0.000 0.858 26 D N -0.371 120.225 120.400 0.327 0.000 2.431 26 D HA 0.015 4.657 4.640 0.002 0.000 0.227 26 D C 0.695 177.084 176.300 0.149 0.000 1.030 26 D CA 0.985 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 -1.510 113.171 114.554 0.212 0.000 2.930 27 T HA 0.433 4.784 4.350 0.002 0.000 0.290 27 T C 1.667 176.510 174.700 0.238 0.000 1.052 27 T CA -0.875 61.307 62.100 0.136 0.000 1.017 27 T CB 1.737 70.626 68.868 0.035 0.000 1.137 27 T HN -0.006 nan 8.240 nan 0.000 0.511 28 I N -1.288 119.335 120.570 0.087 0.000 2.454 28 I HA -0.061 4.110 4.170 0.002 0.000 0.254 28 I C 1.573 177.701 176.117 0.019 0.000 1.156 28 I CA 1.242 62.516 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 1.689 122.086 120.400 -0.004 0.000 2.117 29 D HA -0.176 4.465 4.640 0.002 0.000 0.197 29 D C 2.062 178.335 176.300 -0.044 0.000 0.987 29 D CA 1.662 55.657 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 0.415 120.588 120.200 -0.046 0.000 2.051 30 E HA -0.165 4.186 4.350 0.002 0.000 0.192 30 E C 2.153 178.655 176.600 -0.164 0.000 0.991 30 E CA 0.322 56.618 56.400 -0.174 0.000 0.799 30 E CB -0.055 29.634 29.700 -0.019 0.000 0.748 30 E HN 0.080 nan 8.360 nan 0.000 0.449 31 L N 0.867 122.093 121.223 0.006 0.000 2.012 31 L HA -0.188 4.153 4.340 0.002 0.000 0.210 31 L C 2.234 179.116 176.870 0.020 0.000 1.073 31 L CA 1.520 56.353 54.840 -0.010 0.000 0.748 31 L CB -0.463 41.465 42.059 -0.219 0.000 0.891 31 L HN -0.041 nan 8.230 nan 0.000 0.431 32 V N -0.900 119.045 119.914 0.052 0.000 2.332 32 V HA -0.286 3.835 4.120 0.002 0.000 0.248 32 V C 2.601 178.686 176.094 -0.014 0.000 1.055 32 V CA 1.872 64.200 62.300 0.045 0.000 1.038 32 V CB -0.843 31.038 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 4.258 4.470 0.002 0.000 0.224 33 S C 1.904 176.448 174.600 -0.093 0.000 1.035 33 S CA 1.860 59.970 58.200 -0.150 0.000 1.018 33 S CB -0.447 62.572 63.200 -0.301 0.000 0.876 33 S HN 0.604 nan 8.310 nan 0.000 0.448 34 Y N 1.593 121.885 120.300 -0.013 0.000 2.224 34 Y HA 0.011 4.562 4.550 0.002 0.000 0.289 34 Y C 2.095 177.974 175.900 -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 -1.529 119.761 121.223 0.110 0.000 2.109 35 L HA -0.073 4.269 4.340 0.002 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 41.352 42.059 -0.003 0.000 0.910 35 L HN 0.250 nan 8.230 nan 0.000 0.437 36 G N -1.512 107.302 108.800 0.022 0.000 3.284 36 G HA2 -0.015 3.947 3.960 0.002 0.000 0.236 36 G HA3 -0.015 3.947 3.960 0.002 0.000 0.236 36 G C 0.088 175.001 174.900 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 -0.538 119.888 120.400 0.043 0.000 2.312 37 D HA 0.090 4.731 4.640 0.002 0.000 0.244 37 D C 0.982 177.305 176.300 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 4.653 4.640 0.002 0.000 0.212 38 D C -0.201 176.119 176.300 0.033 0.000 1.060 38 D CA 0.261 54.280 54.000 0.031 0.000 0.872 38 D CB 0.469 41.284 40.800 0.026 0.000 1.012 38 D HN 0.331 nan 8.370 nan 0.000 0.503 39 E N 0.957 121.183 120.200 0.042 0.000 2.283 39 E HA 0.467 4.819 4.350 0.002 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 1.328 31.054 29.700 0.044 0.000 1.094 39 E HN -0.078 nan 8.360 nan 0.000 0.401 40 A N 3.553 126.385 122.820 0.020 0.000 2.484 40 A HA 0.207 4.529 4.320 0.002 0.000 0.268 40 A C 0.081 177.662 177.584 -0.004 0.000 1.114 40 A CA -0.155 51.889 52.037 0.012 0.000 0.780 40 A CB 0.004 19.011 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 4.964 4.340 0.002 0.000 0.277 41 R C -1.281 174.970 176.300 -0.080 0.000 0.977 41 R CA -0.888 55.176 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 3.900 123.734 119.914 -0.133 0.000 2.380 42 V HA 0.351 4.473 4.120 0.002 0.000 0.268 42 V C -0.142 175.812 176.094 -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 4.245 124.678 120.570 -0.228 0.000 2.325 43 I HA 0.341 4.512 4.170 0.002 0.000 0.291 43 I C -0.066 175.883 176.117 -0.279 0.000 1.019 43 I CA -0.359 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 7.622 127.291 119.914 -0.409 0.000 2.370 44 V HA 0.325 4.446 4.120 0.002 0.000 0.279 44 V C 0.183 176.181 176.094 -0.159 0.000 1.029 44 V CA -0.622 61.466 62.300 -0.354 0.000 0.870 44 V CB 1.276 32.712 31.823 -0.645 0.000 0.984 44 V HN 0.475 nan 8.190 nan 0.000 0.451 45 L N 5.234 126.438 121.223 -0.030 0.000 2.260 45 L HA 0.346 4.688 4.340 0.002 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 -0.858 113.863 114.554 0.278 0.000 3.092 46 T HA 0.208 4.559 4.350 0.002 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 -0.815 119.661 120.400 0.128 0.000 2.680 47 K HA 0.437 4.758 4.320 0.002 0.000 0.295 47 K C -1.605 174.990 176.600 -0.007 0.000 1.052 47 K CA -0.985 55.287 56.287 -0.025 0.000 0.863 47 K CB 0.340 32.727 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 0.389 4.741 4.350 0.002 0.000 0.295 48 T C -1.010 173.611 174.700 -0.132 0.000 0.936 48 T CA -0.175 61.925 62.100 -0.001 0.000 1.060 48 T CB -0.289 68.573 68.868 -0.009 0.000 0.904 48 T HN 0.256 nan 8.240 nan 0.000 0.500 49 F N 2.760 122.737 119.950 0.045 0.000 2.313 49 F HA 0.277 4.805 4.527 0.002 0.000 0.369 49 F C 0.708 176.537 175.800 0.048 0.000 1.109 49 F CA -1.334 56.677 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 2.868 123.277 120.400 0.015 0.000 2.295 50 D HA 0.185 4.826 4.640 0.002 0.000 0.248 50 D C 0.081 176.337 176.300 -0.074 0.000 1.154 50 D CA 0.095 54.108 54.000 0.023 0.000 0.857 50 D CB 0.521 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 1.157 121.099 119.950 -0.013 0.000 2.720 51 F HA 0.033 4.562 4.527 0.002 0.000 0.301 51 F C 2.279 178.035 175.800 -0.073 0.000 1.103 51 F CA -0.130 57.858 58.000 -0.019 0.000 1.291 51 F CB -0.045 38.955 39.000 -0.001 0.000 1.086 51 F HN 0.292 nan 8.300 nan 0.000 0.592 52 T N 0.591 115.153 114.554 0.012 0.000 2.522 52 T HA -0.328 4.023 4.350 0.002 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 -0.593 67.991 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 -0.168 0.000 2.368 53 D HA 0.141 4.782 4.640 0.002 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 40.305 40.800 0.124 0.000 0.953 53 D HN 0.495 nan 8.370 nan 0.000 0.505 54 S N 0.290 116.025 115.700 0.058 0.000 2.440 54 S HA -0.175 4.297 4.470 0.002 0.000 0.238 54 S C 1.195 175.842 174.600 0.080 0.000 1.010 54 S CA 0.681 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 0.678 120.942 120.200 0.107 0.000 2.734 55 E HA 0.445 4.796 4.350 0.002 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 0.790 30.548 29.700 0.097 0.000 1.047 55 E HN 0.586 nan 8.360 nan 0.000 0.470 56 G N 0.838 109.692 108.800 0.092 0.000 2.642 56 G HA2 -0.238 3.724 3.960 0.002 0.000 0.231 56 G HA3 -0.238 3.724 3.960 0.002 0.000 0.231 56 G C -0.149 174.773 174.900 0.038 0.000 1.338 56 G CA -0.295 44.841 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 5.068 4.350 0.002 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 -0.259 0.000 0.988 57 T CB 1.941 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 4.964 4.350 0.002 0.000 0.280 58 T C -0.377 173.969 174.700 -0.590 0.000 0.999 58 T CA -0.550 61.188 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 2.202 116.570 114.554 -0.309 0.000 2.797 59 T HA 0.778 5.129 4.350 0.002 0.000 0.279 59 T C 0.245 174.885 174.700 -0.100 0.000 0.991 59 T CA -0.502 61.485 62.100 -0.188 0.000 0.979 59 T CB 1.518 70.311 68.868 -0.125 0.000 0.943 59 T HN 0.884 nan 8.240 nan 0.000 0.444 60 G N 1.268 110.047 108.800 -0.035 0.000 2.650 60 G HA2 0.580 4.541 3.960 0.002 0.000 0.310 60 G HA3 0.580 4.541 3.960 0.002 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 0.341 114.923 114.554 0.045 0.000 2.791 61 T HA 0.670 5.021 4.350 0.002 0.000 0.288 61 T C 0.504 175.246 174.700 0.070 0.000 0.999 61 T CA 0.293 62.424 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 0.911 109.764 108.800 0.088 0.000 3.039 62 G HA2 0.716 4.677 3.960 0.002 0.000 0.159 62 G HA3 0.716 4.677 3.960 0.002 0.000 0.159 62 G C -0.427 174.543 174.900 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 -3.225 115.459 118.600 0.140 0.000 3.239 63 c HA 0.858 5.429 4.570 0.002 0.000 0.317 63 c C -0.153 173.978 174.090 0.068 0.000 1.310 63 c CA -0.570 55.814 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 5.043 4.320 0.002 0.000 0.343 64 A C -1.477 176.023 177.584 -0.140 0.000 1.324 64 A CA -1.036 50.995 52.037 -0.009 0.000 0.846 64 A CB 0.145 19.178 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 0.033 176.990 177.300 -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 0.759 122.111 121.300 0.086 0.000 2.966 66 W HA 0.519 5.180 4.660 0.002 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 0.331 29.814 29.460 0.038 0.000 1.144 66 W HN -0.009 nan 8.180 nan 0.000 0.626 67 G N 0.612 109.500 108.800 0.146 0.000 2.539 67 G HA2 -0.143 3.819 3.960 0.002 0.000 0.686 67 G HA3 -0.143 3.819 3.960 0.002 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 -1.687 112.917 114.554 0.083 0.000 3.105 68 T HA 0.668 5.019 4.350 0.002 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 0.484 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 1.849 124.723 122.820 0.089 0.000 2.407 69 A HA 0.525 4.846 4.320 0.002 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 0.285 19.329 19.000 0.073 0.000 1.020 69 A HN 0.520 nan 8.150 nan 0.000 0.489 70 S N 1.440 117.200 115.700 0.100 0.000 2.469 70 S HA -0.060 4.411 4.470 0.002 0.000 0.238 70 S C 1.517 176.215 174.600 0.163 0.000 0.998 70 S CA 1.107 59.390 58.200 0.138 0.000 0.957 70 S CB -0.347 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 0.129 123.009 122.820 0.099 0.000 2.123 71 A HA 0.287 4.609 4.320 0.002 0.000 0.214 71 A C 1.152 178.816 177.584 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 0.906 119.611 118.600 0.175 0.000 2.534 72 c HA 0.517 5.088 4.570 0.002 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 1.309 121.243 119.800 0.225 0.000 2.257 73 Q HA 0.776 5.117 4.340 0.002 0.000 0.262 73 Q C -0.531 175.656 176.000 0.312 0.000 0.997 73 Q CA -0.601 55.288 55.803 0.143 0.000 0.873 73 Q CB 1.302 30.097 28.738 0.096 0.000 1.312 73 Q HN 0.671 nan 8.270 nan 0.000 0.450 74 V N -1.851 118.171 119.914 0.180 0.000 3.267 74 V HA 0.964 5.085 4.120 0.002 0.000 0.317 74 V C -0.466 175.842 176.094 0.358 0.000 1.131 74 V CA -0.739 61.744 62.300 0.306 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 0.975 123.973 122.820 0.296 0.000 2.342 75 A HA 0.815 5.136 4.320 0.002 0.000 0.323 75 A C -0.485 177.221 177.584 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 19.814 19.000 0.146 0.000 1.221 75 A HN 0.827 nan 8.150 nan 0.000 0.463 76 I N 1.593 122.236 120.570 0.122 0.000 2.496 76 I HA 0.045 4.216 4.170 0.002 0.000 0.285 76 I C 0.104 176.276 176.117 0.091 0.000 1.080 76 I CA -0.120 61.178 61.300 -0.004 0.000 1.404 76 I CB 0.974 38.806 38.000 -0.280 0.000 1.403 76 I HN 0.666 nan 8.210 nan 0.000 0.539 77 D N 6.701 127.158 120.400 0.095 0.000 2.662 77 D HA -0.044 4.598 4.640 0.002 0.000 0.228 77 D C 0.117 176.431 176.300 0.022 0.000 1.093 77 D CA 0.170 54.247 54.000 0.129 0.000 1.075 77 D CB -0.008 40.861 40.800 0.115 0.000 1.122 77 D HN 0.407 nan 8.370 nan 0.000 0.475 78 Q N 1.432 121.166 119.800 -0.110 0.000 2.267 78 Q HA 0.108 4.450 4.340 0.002 0.000 0.255 78 Q C -0.088 175.771 176.000 -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 3.452 123.761 120.400 -0.152 0.000 2.811 79 D HA -0.219 4.422 4.640 0.002 0.000 0.231 79 D C -0.598 175.721 176.300 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 -2.420 118.010 120.400 0.050 0.000 3.012 80 D HA -0.244 4.398 4.640 0.002 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 0.488 121.815 121.300 0.046 0.000 2.302 81 W HA -0.379 4.283 4.660 0.002 0.000 0.320 81 W C 2.366 179.037 176.519 0.252 0.000 1.241 81 W CA 2.384 59.848 57.345 0.197 0.000 1.264 81 W CB -0.791 28.719 29.460 0.083 0.000 1.154 81 W HN 0.342 nan 8.180 nan 0.000 0.483 82 c N -0.378 118.397 118.600 0.292 0.000 2.398 82 c HA -0.238 4.334 4.570 0.002 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 1.563 121.755 120.200 -0.013 0.000 2.077 83 E HA -0.192 4.160 4.350 0.002 0.000 0.193 83 E C 1.044 177.576 176.600 -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 -1.480 117.134 118.700 -0.144 0.000 2.321 84 N HA 0.045 4.787 4.740 0.002 0.000 0.242 84 N C -0.291 174.851 175.510 -0.613 0.000 1.141 84 N CA 0.085 52.954 53.050 -0.302 0.000 0.864 84 N CB 0.283 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 -0.387 0.000 2.589 85 Y HA 0.322 4.873 4.550 0.002 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 0.409 120.405 120.200 -0.340 0.000 4.129 86 E HA 0.275 4.626 4.350 0.002 0.000 0.222 86 E C -2.423 174.071 176.600 -0.178 0.000 1.179 86 E CA -1.278 54.960 56.400 -0.270 0.000 1.334 86 E CB 0.891 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 -0.127 nan 4.420 nan 0.000 0.231 87 P C 0.719 177.971 177.300 -0.079 0.000 1.158 87 P CA 1.115 64.154 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 -1.802 118.546 120.400 -0.087 0.000 2.379 88 D HA 0.107 4.749 4.640 0.002 0.000 0.208 88 D C 0.601 176.860 176.300 -0.068 0.000 1.065 88 D CA -0.134 53.825 54.000 -0.068 0.000 0.848 88 D CB 0.016 40.777 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 0.434 4.755 4.320 0.002 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 -0.023 18.898 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 32.489 31.700 0.004 0.000 0.864 91 S N 1.708 117.419 115.700 0.018 0.000 2.576 91 S HA 0.481 4.952 4.470 0.002 0.000 0.276 91 S C -0.071 174.556 174.600 0.045 0.000 1.339 91 S CA -0.538 57.682 58.200 0.033 0.000 1.039 91 S CB 0.888 64.105 63.200 0.028 0.000 0.902 91 S HN 0.377 nan 8.310 nan 0.000 0.516 92 V N 1.250 121.202 119.914 0.063 0.000 3.087 92 V HA 0.546 4.668 4.120 0.002 0.000 0.306 92 V C -0.511 175.634 176.094 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 3.558 119.306 115.700 0.079 0.000 2.548 93 S HA 0.594 5.065 4.470 0.002 0.000 0.277 93 S C -0.362 174.304 174.600 0.110 0.000 1.315 93 S CA -0.145 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 0.611 120.571 119.914 0.077 0.000 2.735 94 V HA 0.759 4.881 4.120 0.002 0.000 0.310 94 V C -0.712 175.352 176.094 -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 3.321 123.457 120.200 -0.107 0.000 2.265 95 E HA 0.600 4.951 4.350 0.002 0.000 0.262 95 E C -1.982 174.487 176.600 -0.220 0.000 0.889 95 E CA -0.606 55.682 56.400 -0.187 0.000 0.789 95 E CB 1.935 31.569 29.700 -0.110 0.000 1.221 95 E HN 0.917 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 5.086 4.550 0.002 0.000 0.342 96 Y C -1.467 174.276 175.900 -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 38.728 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 4.794 4.550 0.002 0.000 0.328 97 Y C 0.902 176.879 175.900 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 39.407 38.460 0.094 0.000 1.218 97 Y HN 0.718 nan 8.280 nan 0.000 0.508 98 N N 1.785 120.598 118.700 0.188 0.000 2.244 98 N HA -0.149 4.592 4.740 0.002 0.000 0.183 98 N C 1.878 177.488 175.510 0.166 0.000 1.016 98 N CA 1.066 54.213 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 0.808 nan 8.380 nan 0.000 0.430 99 A N 0.513 123.437 122.820 0.175 0.000 1.948 99 A HA -0.100 4.221 4.320 0.002 0.000 0.220 99 A C 2.326 179.958 177.584 0.080 0.000 1.177 99 A CA 1.916 54.033 52.037 0.132 0.000 0.636 99 A CB -1.267 17.833 19.000 0.166 0.000 0.815 99 A HN 0.394 nan 8.150 nan 0.000 0.449 100 G N -0.853 108.017 108.800 0.117 0.000 2.421 100 G HA2 -0.013 3.948 3.960 0.002 0.000 0.217 100 G HA3 -0.013 3.948 3.960 0.002 0.000 0.217 100 G C 1.451 176.376 174.900 0.042 0.000 1.143 100 G CA 0.967 46.107 45.100 0.067 0.000 0.784 100 G HN 0.312 nan 8.290 nan 0.000 0.541 101 V N 0.028 119.988 119.914 0.078 0.000 2.317 101 V HA -0.055 4.066 4.120 0.002 0.000 0.251 101 V C 1.061 177.163 176.094 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 5.111 4.340 0.002 0.000 0.271 102 L C 0.256 177.090 176.870 -0.060 0.000 0.993 102 L CA 0.133 54.960 54.840 -0.022 0.000 0.819 102 L CB 1.482 43.532 42.059 -0.014 0.000 1.294 102 L HN 0.068 nan 8.230 nan 0.000 0.414 103 G N 3.812 112.565 108.800 -0.078 0.000 2.528 103 G HA2 0.458 4.420 3.960 0.002 0.000 0.289 103 G HA3 0.458 4.420 3.960 0.002 0.000 0.289 103 G C -0.297 174.522 174.900 -0.135 0.000 1.192 103 G CA -0.812 44.210 45.100 -0.129 0.000 0.921 103 G HN 0.656 nan 8.290 nan 0.000 0.512 104 I N 0.807 121.260 120.570 -0.195 0.000 2.598 104 I HA 0.035 4.206 4.170 0.002 0.000 0.284 104 I C 0.665 176.722 176.117 -0.099 0.000 1.140 104 I CA 0.123 61.323 61.300 -0.167 0.000 1.420 104 I CB 0.551 38.415 38.000 -0.226 0.000 1.387 104 I HN 0.206 nan 8.210 nan 0.000 0.553 105 T N 6.475 120.992 114.554 -0.063 0.000 2.834 105 T HA 0.224 4.575 4.350 0.002 0.000 0.298 105 T C 0.057 174.738 174.700 -0.031 0.000 0.966 105 T CA -0.377 61.699 62.100 -0.039 0.000 1.141 105 T CB 0.601 69.455 68.868 -0.023 0.000 0.905 105 T HN 0.240 nan 8.240 nan 0.000 0.535 106 V N 4.944 124.843 119.914 -0.026 0.000 2.398 106 V HA 0.461 4.582 4.120 0.002 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 -0.016 0.000 0.868 106 V CB 1.518 33.329 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 4.834 4.350 0.002 0.000 0.279 107 T C 0.404 175.115 174.700 0.018 0.000 0.990 107 T CA -0.660 61.447 62.100 0.013 0.000 0.938 107 T CB 1.078 69.955 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 4.676 4.470 0.002 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 4.610 4.740 0.002 0.000 0.253 109 N C -1.070 174.454 175.510 0.023 0.000 1.024 109 N CA 0.945 54.013 53.050 0.030 0.000 0.726 109 N CB -0.800 37.703 38.487 0.026 0.000 0.908 109 N HN 0.416 nan 8.380 nan 0.000 0.542 110 K N 0.112 120.525 120.400 0.022 0.000 2.318 110 K HA 0.548 4.870 4.320 0.002 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 2.079 34.580 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 4.756 4.470 0.002 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 0.491 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 6.983 128.158 121.223 -0.079 0.000 2.272 112 L HA 0.618 4.959 4.340 0.002 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 1.747 122.251 120.570 -0.110 0.000 2.530 113 I HA 0.812 4.983 4.170 0.002 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 1.443 39.388 38.000 -0.091 0.000 1.285 113 I HN 0.572 nan 8.210 nan 0.000 0.436 114 G N 3.493 112.268 108.800 -0.043 0.000 2.437 114 G HA2 0.420 4.381 3.960 0.002 0.000 0.319 114 G HA3 0.420 4.381 3.960 0.002 0.000 0.319 114 G C -0.997 173.905 174.900 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 0.447 120.667 120.200 0.034 0.000 2.134 115 E HA 0.474 4.826 4.350 0.002 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 3.620 3.960 0.002 0.000 0.318 116 G HA3 -0.341 3.620 3.960 0.002 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 0.516 116.228 115.700 0.020 0.000 2.711 117 S HA 0.547 5.018 4.470 0.002 0.000 0.247 117 S C 1.141 175.760 174.600 0.033 0.000 1.079 117 S CA 0.667 58.884 58.200 0.028 0.000 1.050 117 S CB 0.970 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 0.986 116.709 115.700 0.039 0.000 2.545 118 S HA 0.198 4.669 4.470 0.002 0.000 0.232 118 S C 1.352 175.996 174.600 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 1.733 110.583 108.800 0.083 0.000 2.346 119 G HA2 0.519 4.480 3.960 0.002 0.000 0.275 119 G HA3 0.519 4.480 3.960 0.002 0.000 0.275 119 G C -0.418 174.546 174.900 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 2.826 125.744 122.820 0.162 0.000 2.589 120 A HA 0.716 5.037 4.320 0.002 0.000 0.296 120 A C -0.808 176.898 177.584 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 1.432 122.082 120.570 0.133 0.000 2.433 121 I HA 0.478 4.649 4.170 0.002 0.000 0.292 121 I C -0.085 176.097 176.117 0.109 0.000 1.001 121 I CA -0.508 60.900 61.300 0.180 0.000 1.119 121 I CB 2.051 40.088 38.000 0.062 0.000 1.289 121 I HN 0.697 nan 8.210 nan 0.000 0.438 122 K N 4.280 124.781 120.400 0.169 0.000 2.345 122 K HA 0.589 4.911 4.320 0.002 0.000 0.255 122 K C 0.535 177.195 176.600 0.101 0.000 0.934 122 K CA -0.060 56.277 56.287 0.083 0.000 0.801 122 K CB 1.763 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 2.768 111.581 108.800 0.021 0.000 2.176 123 G HA2 -0.267 3.695 3.960 0.002 0.000 0.253 123 G HA3 -0.267 3.695 3.960 0.002 0.000 0.253 123 G C -0.227 174.674 174.900 0.001 0.000 0.979 123 G CA 0.669 45.777 45.100 0.013 0.000 0.641 123 G HN 0.589 nan 8.290 nan 0.000 0.530 124 K N -0.481 119.871 120.400 -0.080 0.000 2.557 124 K HA 0.567 4.888 4.320 0.002 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 0.485 nan 8.250 nan 0.000 0.430 125 G N 2.312 110.983 108.800 -0.216 0.000 2.671 125 G HA2 0.595 4.556 3.960 0.002 0.000 0.275 125 G HA3 0.595 4.556 3.960 0.002 0.000 0.275 125 G C -0.884 173.890 174.900 -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 -0.620 120.501 121.223 -0.171 0.000 2.334 126 L HA 0.673 5.014 4.340 0.002 0.000 0.272 126 L C 0.245 177.055 176.870 -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 2.586 123.040 120.500 -0.077 0.000 2.575 127 R HA 0.458 4.799 4.340 0.002 0.000 0.292 127 R C -1.461 174.822 176.300 -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 4.395 4.170 0.002 0.000 0.293 128 I C 0.313 176.435 176.117 0.008 0.000 1.085 128 I CA -0.479 60.823 61.300 0.004 0.000 1.257 128 I CB 0.815 38.828 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 4.685 4.120 0.002 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 33.249 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 4.386 4.470 0.002 0.000 0.354 130 S C 1.380 175.984 174.600 0.008 0.000 1.059 130 S CA 1.569 59.772 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 -0.583 108.223 108.800 0.010 0.000 2.159 131 G HA2 -0.028 3.933 3.960 0.002 0.000 0.256 131 G HA3 -0.028 3.933 3.960 0.002 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 0.185 123.015 122.820 0.018 0.000 2.531 132 A HA 0.542 4.863 4.320 0.002 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 19.136 19.000 0.019 0.000 0.995 132 A HN 1.463 nan 8.150 nan 0.000 0.501 133 E N 0.932 121.152 120.200 0.034 0.000 2.433 133 E HA 0.488 4.839 4.350 0.002 0.000 0.278 133 E C -0.581 176.048 176.600 0.050 0.000 0.976 133 E CA -1.089 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 4.598 4.740 0.002 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 2.034 122.662 120.570 0.096 0.000 2.608 135 I HA 0.518 4.689 4.170 0.002 0.000 0.295 135 I C 0.172 176.361 176.117 0.120 0.000 1.049 135 I CA -0.841 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 6.539 127.157 120.570 0.081 0.000 2.478 136 I HA 0.457 4.628 4.170 0.002 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 6.168 126.652 120.570 -0.143 0.000 2.382 137 I HA 0.402 4.573 4.170 0.002 0.000 0.286 137 I C -0.528 175.446 176.117 -0.237 0.000 1.002 137 I CA -0.345 60.870 61.300 -0.141 0.000 1.135 137 I CB 1.712 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 4.650 4.340 0.002 0.000 0.274 138 Q C -0.310 175.628 176.000 -0.102 0.000 1.074 138 Q CA -0.679 54.994 55.803 -0.216 0.000 0.810 138 Q CB 1.736 30.285 28.738 -0.315 0.000 1.342 138 Q HN 0.587 nan 8.270 nan 0.000 0.427 139 N N 1.821 120.500 118.700 -0.036 0.000 2.714 139 N HA -0.204 4.537 4.740 0.002 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 -1.279 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 -3.751 116.824 120.570 0.009 0.000 3.174 140 I HA 0.922 5.094 4.170 0.002 0.000 0.313 140 I C -0.561 175.567 176.117 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 2.875 125.704 122.820 0.015 0.000 2.343 141 A HA 0.789 5.110 4.320 0.002 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 3.018 122.879 119.914 -0.088 0.000 2.349 142 V HA 0.669 4.790 4.120 0.002 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 -0.051 114.433 114.554 -0.117 0.000 2.838 143 T HA 0.536 4.887 4.350 0.002 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 4.516 4.640 0.002 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 4.240 4.170 0.002 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 38.954 38.000 -0.039 0.000 1.288 145 I HN 0.002 nan 8.210 nan 0.000 0.479 146 N N 4.972 123.770 118.700 0.163 0.000 2.689 146 N HA -0.176 4.565 4.740 0.002 0.000 0.263 146 N C -1.864 173.731 175.510 0.142 0.000 0.987 146 N CA 0.207 53.403 53.050 0.243 0.000 0.782 146 N CB -0.589 38.078 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 64.558 63.100 0.101 0.000 0.849 147 P CB 0.231 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 4.269 4.320 0.002 0.000 0.196 148 K C -0.260 175.921 176.600 -0.699 0.000 1.038 148 K CA 0.427 56.230 56.287 -0.808 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 0.122 120.375 120.300 -0.079 0.000 2.334 149 Y HA 0.250 4.801 4.550 0.002 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 3.892 123.759 119.914 -0.078 0.000 2.572 150 V HA -0.091 4.030 4.120 0.002 0.000 0.291 150 V C -0.152 175.674 176.094 -0.447 0.000 1.039 150 V CA 0.010 62.005 62.300 -0.507 0.000 1.055 150 V CB -0.282 31.140 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 4.473 4.660 0.002 0.000 0.259 151 W C 1.613 177.953 176.519 -0.300 0.000 1.042 151 W CA 0.000 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 0.553 109.316 108.800 -0.061 0.000 2.985 152 G HA2 0.455 4.417 3.960 0.002 0.000 0.209 152 G HA3 0.455 4.417 3.960 0.002 0.000 0.209 152 G C 0.649 175.547 174.900 -0.003 0.000 1.165 152 G CA 0.741 45.801 45.100 -0.067 0.000 0.776 152 G HN 0.904 nan 8.290 nan 0.000 0.541 153 G N -0.515 108.277 108.800 -0.013 0.000 2.307 153 G HA2 0.291 4.252 3.960 0.002 0.000 0.348 153 G HA3 0.291 4.252 3.960 0.002 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 0.346 120.723 120.400 -0.038 0.000 2.350 154 D HA 0.666 5.307 4.640 0.002 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 2.086 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 2.404 125.123 122.820 -0.169 0.000 1.825 155 A HA -0.005 4.316 4.320 0.002 0.000 0.214 155 A C 0.837 178.263 177.584 -0.264 0.000 1.206 155 A CA 0.982 52.858 52.037 -0.267 0.000 0.609 155 A CB 0.018 18.761 19.000 -0.428 0.000 0.851 155 A HN 0.529 nan 8.150 nan 0.000 0.445 156 I N 0.736 121.113 120.570 -0.322 0.000 2.389 156 I HA 0.362 4.534 4.170 0.002 0.000 0.288 156 I C -0.951 175.111 176.117 -0.091 0.000 0.999 156 I CA 0.146 61.298 61.300 -0.247 0.000 1.129 156 I CB 0.829 38.586 38.000 -0.405 0.000 1.288 156 I HN -0.004 nan 8.210 nan 0.000 0.444 157 T N 7.300 121.827 114.554 -0.044 0.000 2.786 157 T HA 0.629 4.980 4.350 0.002 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 1.540 70.400 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 4.880 4.340 0.002 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 3.467 123.877 120.400 0.016 0.000 2.402 159 D HA 0.315 4.956 4.640 0.002 0.000 0.252 159 D C -1.114 175.190 176.300 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 -0.164 4.477 4.640 0.002 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 1.101 120.413 119.300 0.021 0.000 3.266 161 C HA 0.943 5.405 4.460 0.002 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 1.848 29.610 27.740 0.038 0.000 1.835 161 C HN 0.643 nan 8.230 nan 0.000 0.433 162 D N -0.774 119.651 120.400 0.042 0.000 2.706 162 D HA 0.489 5.130 4.640 0.002 0.000 0.227 162 D C -0.686 175.653 176.300 0.065 0.000 1.233 162 D CA -0.504 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 1.141 122.411 121.223 0.079 0.000 3.671 163 L HA -0.159 4.182 4.340 0.002 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 -1.169 40.939 42.059 0.082 0.000 1.496 163 L HN 0.195 nan 8.230 nan 0.000 0.854 164 V N 0.603 120.610 119.914 0.156 0.000 2.448 164 V HA 0.503 4.625 4.120 0.002 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 1.956 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 0.735 5.397 4.660 0.002 0.000 0.320 165 W C -1.270 175.297 176.519 0.080 0.000 1.022 165 W CA -1.574 55.816 57.345 0.076 0.000 1.240 165 W CB 1.165 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 6.282 126.873 120.570 0.035 0.000 2.355 166 I HA 0.231 4.402 4.170 0.002 0.000 0.288 166 I C -0.678 175.300 176.117 -0.230 0.000 0.999 166 I CA -0.423 60.815 61.300 -0.104 0.000 1.163 166 I CB 1.503 39.576 38.000 0.122 0.000 1.316 166 I HN 0.321 nan 8.210 nan 0.000 0.454 167 D N 3.787 123.921 120.400 -0.443 0.000 2.819 167 D HA 0.385 5.026 4.640 0.002 0.000 0.232 167 D C -0.323 175.918 176.300 -0.099 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 4.433 4.556 0.002 0.000 0.311 168 H C -0.772 174.564 175.328 0.012 0.000 1.175 168 H CA 0.741 56.789 56.048 -0.000 0.000 1.143 168 H CB -1.106 28.642 29.762 -0.023 0.000 1.434 168 H HN 0.057 nan 8.280 nan 0.000 0.418 169 V N 0.530 120.504 119.914 0.101 0.000 2.547 169 V HA 0.410 4.531 4.120 0.002 0.000 0.299 169 V C 0.765 176.936 176.094 0.128 0.000 1.040 169 V CA -0.287 62.069 62.300 0.094 0.000 0.913 169 V CB 2.198 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 3.035 117.639 114.554 0.084 0.000 2.786 170 T HA 0.560 4.911 4.350 0.002 0.000 0.283 170 T C -0.115 174.544 174.700 -0.069 0.000 0.992 170 T CA -0.467 61.666 62.100 0.054 0.000 0.954 170 T CB 1.229 70.161 68.868 0.106 0.000 0.934 170 T HN 0.896 nan 8.240 nan 0.000 0.440 171 T N 0.244 114.716 114.554 -0.138 0.000 2.829 171 T HA 0.883 5.234 4.350 0.002 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 2.688 125.280 122.820 -0.381 0.000 2.604 172 A HA 0.778 5.099 4.320 0.002 0.000 0.295 172 A C -0.257 177.178 177.584 -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 -0.021 120.368 120.500 -0.185 0.000 3.146 173 R HA -0.157 4.184 4.340 0.002 0.000 0.250 173 R C -0.599 175.625 176.300 -0.125 0.000 0.912 173 R CA 0.692 56.720 56.100 -0.119 0.000 0.633 173 R CB -1.694 28.568 30.300 -0.063 0.000 1.180 173 R HN 0.496 nan 8.270 nan 0.000 0.464 174 I N -0.506 119.955 120.570 -0.182 0.000 2.493 174 I HA 0.203 4.374 4.170 0.002 0.000 0.298 174 I C 2.004 178.160 176.117 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 0.370 nan 8.210 nan 0.000 0.445 175 G N 5.424 114.264 108.800 0.067 0.000 2.421 175 G HA2 -0.143 3.818 3.960 0.002 0.000 0.216 175 G HA3 -0.143 3.818 3.960 0.002 0.000 0.216 175 G C 1.253 176.194 174.900 0.069 0.000 1.171 175 G CA 0.650 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 -1.487 119.009 120.500 -0.006 0.000 2.721 176 R HA 0.253 4.595 4.340 0.002 0.000 0.104 176 R C -0.301 176.135 176.300 0.227 0.000 1.052 176 R CA -0.661 55.314 56.100 -0.208 0.000 0.852 176 R CB 0.016 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 1.239 121.112 119.800 0.120 0.000 2.330 177 Q HA -0.010 4.332 4.340 0.002 0.000 0.279 177 Q C 0.635 176.803 176.000 0.280 0.000 1.024 177 Q CA 0.654 56.622 55.803 0.276 0.000 0.900 177 Q CB 0.686 29.548 28.738 0.207 0.000 1.221 177 Q HN 0.533 nan 8.270 nan 0.000 0.396 178 H N 0.802 119.948 119.070 0.127 0.000 2.415 178 H HA 0.088 4.646 4.556 0.002 0.000 0.297 178 H C -0.367 174.798 175.328 -0.272 0.000 1.048 178 H CA 1.005 57.016 56.048 -0.063 0.000 1.365 178 H CB 0.363 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 -0.548 119.869 120.300 0.195 0.000 2.386 179 Y HA 0.451 5.002 4.550 0.002 0.000 0.334 179 Y C -0.983 175.001 175.900 0.140 0.000 1.002 179 Y CA -1.080 57.097 58.100 0.127 0.000 1.068 179 Y CB 2.041 40.570 38.460 0.114 0.000 1.203 179 Y HN -0.324 nan 8.280 nan 0.000 0.443 180 V N 4.550 124.594 119.914 0.216 0.000 2.483 180 V HA 0.430 4.551 4.120 0.002 0.000 0.297 180 V C -0.862 175.289 176.094 0.094 0.000 1.027 180 V CA -0.846 61.544 62.300 0.149 0.000 0.855 180 V CB 1.729 33.601 31.823 0.083 0.000 0.995 180 V HN 0.486 nan 8.190 nan 0.000 0.424 181 L N 5.022 126.278 121.223 0.055 0.000 2.262 181 L HA 0.715 5.057 4.340 0.002 0.000 0.288 181 L C 1.333 178.181 176.870 -0.037 0.000 1.035 181 L CA 1.312 56.171 54.840 0.032 0.000 0.820 181 L CB 0.754 42.854 42.059 0.068 0.000 1.204 181 L HN 0.950 nan 8.230 nan 0.000 0.424 182 G N 2.858 111.647 108.800 -0.017 0.000 2.674 182 G HA2 -0.443 3.518 3.960 0.002 0.000 0.375 182 G HA3 -0.443 3.518 3.960 0.002 0.000 0.375 182 G C 0.835 175.701 174.900 -0.055 0.000 1.175 182 G CA 1.395 46.478 45.100 -0.028 0.000 0.925 182 G HN 0.741 nan 8.290 nan 0.000 0.606 183 T N -3.187 111.343 114.554 -0.041 0.000 4.428 183 T HA 0.064 4.415 4.350 0.002 0.000 0.276 183 T C 0.569 175.261 174.700 -0.014 0.000 1.453 183 T CA 1.164 63.242 62.100 -0.035 0.000 1.641 183 T CB -1.069 67.783 68.868 -0.027 0.000 0.939 183 T HN 1.012 nan 8.240 nan 0.000 0.795 184 S N 1.269 116.963 115.700 -0.010 0.000 2.722 184 S HA 0.834 5.305 4.470 0.002 0.000 0.292 184 S C 0.239 174.837 174.600 -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 4.565 4.320 0.002 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 0.036 4.678 4.640 0.002 0.000 0.213 186 D C 0.535 176.844 176.300 0.016 0.000 1.120 186 D CA 0.078 54.090 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 1.466 120.159 118.700 -0.010 0.000 1.194 187 N HA -0.283 4.458 4.740 0.002 0.000 0.131 187 N C 0.244 175.731 175.510 -0.039 0.000 0.688 187 N CA 1.184 54.214 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 1.331 121.832 120.500 0.002 0.000 2.242 188 R HA 0.484 4.825 4.340 0.002 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 0.685 31.043 30.300 0.097 0.000 1.023 188 R HN 0.192 nan 8.270 nan 0.000 0.458 189 V N 1.805 121.822 119.914 0.171 0.000 2.709 189 V HA 0.340 4.461 4.120 0.002 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 4.911 120.771 115.700 0.267 0.000 2.707 190 S HA 0.632 5.104 4.470 0.002 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 64.145 63.200 0.186 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 4.881 4.340 0.002 0.000 0.287 191 L C 0.192 177.123 176.870 0.101 0.000 1.039 191 L CA -0.388 54.510 54.840 0.097 0.000 0.829 191 L CB 0.935 42.947 42.059 -0.078 0.000 1.211 191 L HN 0.622 nan 8.230 nan 0.000 0.427 192 T N -1.068 113.578 114.554 0.152 0.000 2.893 192 T HA 0.359 4.710 4.350 0.002 0.000 0.293 192 T C 0.189 174.881 174.700 -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 70.688 68.868 0.266 0.000 1.043 192 T HN 0.568 nan 8.240 nan 0.000 0.461 193 N N 1.409 120.058 118.700 -0.085 0.000 2.721 193 N HA -0.154 4.588 4.740 0.002 0.000 0.249 193 N C -0.795 174.606 175.510 -0.181 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 0.473 119.155 118.700 -0.031 0.000 2.492 194 N HA 0.226 4.967 4.740 0.002 0.000 0.289 194 N C -0.564 175.068 175.510 0.203 0.000 1.133 194 N CA -0.188 52.908 53.050 0.077 0.000 0.961 194 N CB 0.902 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 1.804 122.157 120.300 0.088 0.000 2.356 195 Y HA 0.465 5.016 4.550 0.002 0.000 0.334 195 Y C -0.703 175.247 175.900 0.083 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 6.245 126.820 120.570 0.007 0.000 2.287 196 I HA 0.129 4.300 4.170 0.002 0.000 0.290 196 I C -0.418 175.490 176.117 -0.349 0.000 1.069 196 I CA -0.399 60.860 61.300 -0.068 0.000 1.237 196 I CB 0.579 38.599 38.000 0.034 0.000 1.418 196 I HN 0.495 nan 8.210 nan 0.000 0.481 197 D N 5.261 125.341 120.400 -0.532 0.000 2.380 197 D HA 0.205 4.846 4.640 0.002 0.000 0.230 197 D C 1.058 177.229 176.300 -0.215 0.000 1.154 197 D CA -0.204 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 3.990 3.960 0.002 0.000 0.209 198 G HA3 0.029 3.990 3.960 0.002 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 1.438 121.138 119.914 -0.357 0.000 2.425 199 V HA 0.415 4.536 4.120 0.002 0.000 0.276 199 V C 0.387 176.334 176.094 -0.244 0.000 1.017 199 V CA 0.234 62.251 62.300 -0.472 0.000 1.062 199 V CB 0.605 32.139 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 4.883 4.470 0.002 0.000 0.275 200 S C 0.377 174.893 174.600 -0.139 0.000 1.130 200 S CA -0.647 57.490 58.200 -0.105 0.000 0.855 200 S CB 1.929 65.130 63.200 0.001 0.000 1.116 200 S HN 0.794 nan 8.310 nan 0.000 0.472 201 D N 0.172 120.454 120.400 -0.197 0.000 2.289 201 D HA 0.161 4.802 4.640 0.002 0.000 0.207 201 D C -0.720 175.227 176.300 -0.588 0.000 0.966 201 D CA 1.205 54.946 54.000 -0.431 0.000 0.868 201 D CB 0.147 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 -0.314 119.979 120.300 -0.012 0.000 2.391 202 Y HA 0.508 5.060 4.550 0.002 0.000 0.341 202 Y C -0.111 175.795 175.900 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 5.193 4.470 0.002 0.000 0.271 203 S C 0.261 174.792 174.600 -0.116 0.000 1.135 203 S CA -0.457 57.747 58.200 0.007 0.000 0.858 203 S CB 1.642 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 1.255 123.846 122.820 -0.382 0.000 2.125 204 A HA 0.086 4.407 4.320 0.002 0.000 0.219 204 A C 1.788 179.046 177.584 -0.543 0.000 1.156 204 A CA 1.733 53.287 52.037 -0.805 0.000 0.671 204 A CB -1.203 16.900 19.000 -1.496 0.000 0.794 204 A HN 1.336 nan 8.150 nan 0.000 0.459 205 T N -5.467 108.882 114.554 -0.341 0.000 3.105 205 T HA 0.207 4.559 4.350 0.002 0.000 0.253 205 T C 0.678 175.336 174.700 -0.069 0.000 1.047 205 T CA 0.372 62.352 62.100 -0.201 0.000 0.944 205 T CB -1.210 67.536 68.868 -0.203 0.000 1.016 205 T HN 0.779 nan 8.240 nan 0.000 0.544 206 c N 2.893 121.476 118.600 -0.028 0.000 4.259 206 c HA -0.130 4.442 4.570 0.002 0.000 0.294 206 c C 0.903 175.011 174.090 0.030 0.000 1.459 206 c CA 0.853 57.199 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 0.923 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 5.053 4.640 0.002 0.000 0.224 207 D C 1.206 177.614 176.300 0.181 0.000 1.217 207 D CA 0.717 54.781 54.000 0.107 0.000 0.819 207 D CB -0.242 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 -0.227 108.630 108.800 0.094 0.000 2.157 208 G HA2 -0.273 3.688 3.960 0.002 0.000 0.248 208 G HA3 -0.273 3.688 3.960 0.002 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 1.101 121.395 120.300 -0.010 0.000 2.331 209 Y HA 0.509 5.061 4.550 0.002 0.000 0.338 209 Y C 0.816 176.649 175.900 -0.113 0.000 0.976 209 Y CA -1.018 57.034 58.100 -0.081 0.000 1.137 209 Y CB 0.876 39.161 38.460 -0.291 0.000 1.172 209 Y HN 0.262 nan 8.280 nan 0.000 0.478 210 H N 3.625 122.631 119.070 -0.107 0.000 2.848 210 H HA -0.061 4.496 4.556 0.002 0.000 0.317 210 H C -0.200 174.930 175.328 -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 30.405 29.762 -0.201 0.000 1.483 210 H HN 0.962 nan 8.280 nan 0.000 0.548 211 Y N 5.451 125.096 120.300 -1.091 0.000 2.347 211 Y HA -0.016 4.535 4.550 0.002 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 -1.241 0.000 1.184 211 Y CB 0.362 37.839 38.460 -1.638 0.000 1.047 211 Y HN 0.575 nan 8.280 nan 0.000 0.546 212 W N 1.272 122.099 121.300 -0.787 0.000 1.664 212 W HA 0.462 5.123 4.660 0.002 0.000 0.428 212 W C 1.071 177.446 176.519 -0.240 0.000 0.726 212 W CA -0.259 56.806 57.345 -0.468 0.000 1.774 212 W CB -0.372 28.901 29.460 -0.313 0.000 1.801 212 W HN 0.080 nan 8.180 nan 0.000 0.243 213 G N 1.467 110.161 108.800 -0.177 0.000 2.670 213 G HA2 0.110 4.072 3.960 0.002 0.000 0.215 213 G HA3 0.110 4.072 3.960 0.002 0.000 0.215 213 G C 0.122 175.081 174.900 0.098 0.000 1.359 213 G CA 0.230 45.273 45.100 -0.096 0.000 0.897 213 G HN 0.257 nan 8.290 nan 0.000 0.552 214 I N -0.827 119.780 120.570 0.062 0.000 2.465 214 I HA 0.347 4.519 4.170 0.002 0.000 0.291 214 I C -1.655 174.583 176.117 0.201 0.000 1.014 214 I CA -0.887 60.514 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 7.282 127.652 120.300 0.118 0.000 2.426 215 Y HA 0.423 4.974 4.550 0.002 0.000 0.325 215 Y C -1.368 174.598 175.900 0.110 0.000 0.989 215 Y CA -1.604 56.559 58.100 0.106 0.000 1.284 215 Y CB 1.164 39.695 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 4.594 4.340 0.002 0.000 0.278 216 L C 0.416 177.362 176.870 0.125 0.000 1.088 216 L CA 0.037 54.990 54.840 0.189 0.000 0.899 216 L CB 0.431 42.597 42.059 0.179 0.000 1.277 216 L HN 0.579 nan 8.230 nan 0.000 0.431 217 D N 1.265 121.627 120.400 -0.063 0.000 2.696 217 D HA 0.226 4.868 4.640 0.002 0.000 0.269 217 D C 0.847 177.109 176.300 -0.063 0.000 1.319 217 D CA -0.162 53.771 54.000 -0.113 0.000 0.826 217 D CB 0.744 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 -0.085 108.706 108.800 -0.015 0.000 2.503 218 G HA2 0.061 4.022 3.960 0.002 0.000 0.257 218 G HA3 0.061 4.022 3.960 0.002 0.000 0.257 218 G C 0.671 175.573 174.900 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 -0.097 120.304 120.400 0.001 0.000 2.277 219 D HA 0.218 4.859 4.640 0.002 0.000 0.208 219 D C 1.227 177.529 176.300 0.004 0.000 0.962 219 D CA 1.416 55.420 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 0.600 123.417 122.820 -0.006 0.000 2.913 220 A HA 0.347 4.669 4.320 0.002 0.000 0.284 220 A C -1.532 176.026 177.584 -0.043 0.000 1.273 220 A CA -0.782 51.242 52.037 -0.023 0.000 0.899 220 A CB 0.216 19.201 19.000 -0.025 0.000 1.444 220 A HN -0.022 nan 8.150 nan 0.000 0.586 221 D N 0.703 121.077 120.400 -0.044 0.000 2.248 221 D HA 0.665 5.306 4.640 0.002 0.000 0.246 221 D C -0.424 175.785 176.300 -0.151 0.000 1.027 221 D CA -0.013 53.949 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 1.775 122.844 121.223 -0.257 0.000 2.401 222 L HA 0.445 4.786 4.340 0.002 0.000 0.263 222 L C -1.014 175.708 176.870 -0.247 0.000 1.004 222 L CA -0.845 53.603 54.840 -0.654 0.000 0.881 222 L CB 1.186 42.553 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 2.459 223 V HA 0.486 4.608 4.120 0.002 0.000 0.295 223 V C 0.281 176.710 176.094 0.558 0.000 1.029 223 V CA -0.393 62.112 62.300 0.342 0.000 0.874 223 V CB 1.844 33.799 31.823 0.219 0.000 0.985 223 V HN 0.589 nan 8.190 nan 0.000 0.438 224 T N 6.281 121.114 114.554 0.465 0.000 2.770 224 T HA 0.570 4.921 4.350 0.002 0.000 0.283 224 T C -0.292 174.510 174.700 0.171 0.000 0.988 224 T CA -0.228 62.050 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 4.899 4.480 0.002 0.000 0.322 225 M C -0.416 175.891 176.300 0.012 0.000 0.962 225 M CA -0.529 54.810 55.300 0.066 0.000 0.927 225 M CB 1.133 33.791 32.600 0.097 0.000 1.466 225 M HN 0.382 nan 8.290 nan 0.000 0.412 226 K N 1.595 121.994 120.400 -0.002 0.000 2.468 226 K HA 0.596 4.917 4.320 0.002 0.000 0.252 226 K C 0.579 177.168 176.600 -0.019 0.000 0.932 226 K CA 0.023 56.296 56.287 -0.023 0.000 0.794 226 K CB 1.861 34.339 32.500 -0.037 0.000 1.241 226 K HN 0.749 nan 8.250 nan 0.000 0.428 227 G N 2.336 111.118 108.800 -0.030 0.000 2.187 227 G HA2 -0.264 3.698 3.960 0.002 0.000 0.261 227 G HA3 -0.264 3.698 3.960 0.002 0.000 0.261 227 G C -0.354 174.523 174.900 -0.037 0.000 1.000 227 G CA 0.249 45.325 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 0.362 5.103 4.740 0.002 0.000 0.274 228 N C -0.838 174.693 175.510 0.035 0.000 1.189 228 N CA -0.158 52.878 53.050 -0.024 0.000 0.975 228 N CB 0.966 39.397 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 4.936 4.550 0.002 0.000 0.328 229 Y C -0.944 175.001 175.900 0.074 0.000 0.980 229 Y CA -1.468 56.650 58.100 0.029 0.000 1.272 229 Y CB -0.234 38.273 38.460 0.079 0.000 1.094 229 Y HN 0.313 nan 8.280 nan 0.000 0.503 230 I N 7.862 128.441 120.570 0.016 0.000 2.301 230 I HA 0.160 4.331 4.170 0.002 0.000 0.292 230 I C -0.837 175.283 176.117 0.006 0.000 1.046 230 I CA -0.372 60.865 61.300 -0.105 0.000 1.282 230 I CB 0.177 37.987 38.000 -0.317 0.000 1.409 230 I HN 0.450 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 4.953 4.550 0.002 0.000 0.344 231 Y C 0.403 176.266 175.900 -0.062 0.000 0.969 231 Y CA -1.492 56.517 58.100 -0.153 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 1.731 120.280 119.070 -0.868 0.000 2.826 232 H HA -0.138 4.419 4.556 0.002 0.000 0.306 232 H C -0.819 174.279 175.328 -0.384 0.000 1.235 232 H CA 1.143 56.672 56.048 -0.864 0.000 1.150 232 H CB -0.870 28.009 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 4.943 4.350 0.002 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 2.007 70.729 68.868 -0.245 0.000 1.117 233 T HN 0.408 nan 8.240 nan 0.000 0.533 234 S N -1.598 113.906 115.700 -0.328 0.000 2.733 234 S HA 0.612 5.083 4.470 0.002 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 0.235 63.284 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 4.473 3.960 0.002 0.000 0.294 235 G HA3 0.512 4.473 3.960 0.002 0.000 0.294 235 G C -1.244 173.027 174.900 -1.050 0.000 1.397 235 G CA -1.088 43.061 45.100 -1.586 0.000 0.790 235 G HN 0.121 nan 8.290 nan 0.000 0.486 236 R N -1.080 118.975 120.500 -0.742 0.000 3.109 236 R HA -0.151 4.191 4.340 0.002 0.000 0.241 236 R C -0.192 175.923 176.300 -0.309 0.000 0.882 236 R CA 1.008 56.858 56.100 -0.417 0.000 0.604 236 R CB -1.794 28.251 30.300 -0.425 0.000 1.040 236 R HN 0.372 nan 8.270 nan 0.000 0.480 237 S N 0.250 115.782 115.700 -0.281 0.000 2.204 237 S HA 0.278 4.749 4.470 0.002 0.000 0.178 237 S C -2.151 172.255 174.600 -0.323 0.000 1.493 237 S CA -0.802 57.271 58.200 -0.212 0.000 1.266 237 S CB 1.663 64.772 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 0.631 121.032 120.400 0.003 0.000 2.240 239 K HA 0.476 4.797 4.320 0.002 0.000 0.271 239 K C -1.203 175.509 176.600 0.187 0.000 1.018 239 K CA -0.591 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 4.577 4.120 0.002 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 1.240 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 1.456 121.332 119.800 0.128 0.000 2.601 241 Q HA 0.410 4.751 4.340 0.002 0.000 0.356 241 Q C -0.337 175.692 176.000 0.048 0.000 0.665 241 Q CA -0.292 55.551 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 0.256 120.681 120.400 0.041 0.000 4.508 242 D HA -0.299 4.343 4.640 0.002 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 -1.028 117.698 118.700 0.044 0.000 2.666 243 N HA 0.347 5.088 4.740 0.002 0.000 0.253 243 N C -1.974 173.579 175.510 0.072 0.000 1.621 243 N CA 0.031 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 4.732 4.350 0.002 0.000 0.279 244 T C -1.002 173.782 174.700 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 4.967 126.236 121.223 0.077 0.000 2.277 245 L HA 0.655 4.997 4.340 0.002 0.000 0.284 245 L C -1.182 175.807 176.870 0.197 0.000 1.028 245 L CA -0.831 54.067 54.840 0.095 0.000 0.835 245 L CB 0.601 42.583 42.059 -0.128 0.000 1.215 245 L HN 0.533 nan 8.230 nan 0.000 0.425 246 L N 5.177 126.598 121.223 0.330 0.000 2.282 246 L HA 0.455 4.796 4.340 0.002 0.000 0.288 246 L C -1.007 176.241 176.870 0.629 0.000 1.033 246 L CA -0.141 54.963 54.840 0.440 0.000 0.807 246 L CB 0.882 43.174 42.059 0.387 0.000 1.209 246 L HN 0.670 nan 8.230 nan 0.000 0.423 247 H N 5.114 124.510 119.070 0.543 0.000 2.700 247 H HA 0.288 4.846 4.556 0.002 0.000 0.269 247 H C -1.014 174.536 175.328 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 6.671 126.211 119.300 0.401 0.000 2.227 248 C HA 0.598 5.059 4.460 0.002 0.000 0.333 248 C C -0.378 174.713 174.990 0.167 0.000 1.145 248 C CA -0.461 58.746 59.018 0.316 0.000 1.643 248 C CB -1.620 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 7.324 127.218 119.914 -0.033 0.000 2.709 249 V HA 0.521 4.642 4.120 0.002 0.000 0.308 249 V C 0.206 176.295 176.094 -0.009 0.000 1.062 249 V CA -0.272 61.992 62.300 -0.060 0.000 0.901 249 V CB 1.599 33.251 31.823 -0.286 0.000 1.003 249 V HN 1.025 nan 8.190 nan 0.000 0.425 250 N N 4.181 122.898 118.700 0.028 0.000 2.714 250 N HA -0.169 4.572 4.740 0.002 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 -0.722 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 0.354 119.079 118.700 0.041 0.000 2.443 251 N HA 0.276 5.018 4.740 0.002 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 -0.119 0.000 1.214 251 N HN 0.117 nan 8.380 nan 0.000 0.513 252 Y N 1.733 121.909 120.300 -0.205 0.000 2.388 252 Y HA 0.410 4.961 4.550 0.002 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 38.235 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 4.844 4.527 0.003 0.000 0.363 253 F C -0.724 175.051 175.800 -0.042 0.000 1.122 253 F CA -0.732 57.257 58.000 -0.019 0.000 1.129 253 F CB 0.472 39.508 39.000 0.060 0.000 1.173 253 F HN 0.416 nan 8.300 nan 0.000 0.489 254 Y N 3.146 123.411 120.300 -0.059 0.000 2.406 254 Y HA 0.420 4.971 4.550 0.002 0.000 0.340 254 Y C -0.331 175.676 175.900 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 -0.310 0.000 1.210 254 Y HN 0.615 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 4.451 4.640 0.002 0.000 0.244 255 D C -1.381 174.807 176.300 -0.186 0.000 1.114 255 D CA 1.067 54.810 54.000 -0.428 0.000 0.920 255 D CB -0.911 39.529 40.800 -0.600 0.000 0.970 255 D HN 0.591 nan 8.370 nan 0.000 0.418 256 I N 1.481 121.976 120.570 -0.124 0.000 2.405 256 I HA 0.126 4.298 4.170 0.002 0.000 0.280 256 I C 0.437 176.386 176.117 -0.280 0.000 1.027 256 I CA -0.639 60.572 61.300 -0.149 0.000 1.161 256 I CB 1.627 39.585 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 -0.582 0.000 2.642 257 S HA 0.706 5.177 4.470 0.002 0.000 0.309 257 S C 0.414 174.696 174.600 -0.530 0.000 1.125 257 S CA 0.427 58.202 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 3.442 112.052 108.800 -0.316 0.000 2.152 258 G HA2 0.088 4.049 3.960 0.002 0.000 0.058 258 G HA3 0.088 4.049 3.960 0.002 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 5.420 4.556 0.002 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 1.895 124.686 122.820 -0.048 0.000 2.179 260 A HA 0.268 4.589 4.320 0.002 0.000 0.224 260 A C 0.032 177.544 177.584 -0.120 0.000 1.759 260 A CA -0.156 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 1.295 121.166 119.950 -0.131 0.000 2.471 261 F HA 0.367 4.896 4.527 0.003 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 4.371 124.702 120.200 0.219 0.000 2.460 262 E HA 0.330 4.681 4.350 0.002 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 1.337 31.069 29.700 0.053 0.000 1.341 262 E HN 0.426 nan 8.360 nan 0.000 0.407 263 I N 2.261 122.959 120.570 0.212 0.000 2.312 263 I HA 0.392 4.563 4.170 0.002 0.000 0.290 263 I C 0.798 176.949 176.117 0.057 0.000 1.008 263 I CA -0.527 60.881 61.300 0.180 0.000 1.226 263 I CB 1.356 39.525 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 4.369 3.960 0.002 0.000 0.303 264 G HA3 0.408 4.369 3.960 0.002 0.000 0.303 264 G C -0.529 174.305 174.900 -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 -0.657 119.483 120.200 -0.101 0.000 2.452 265 E HA 0.330 4.681 4.350 0.002 0.000 0.261 265 E C 1.131 177.637 176.600 -0.157 0.000 0.987 265 E CA 1.154 57.470 56.400 -0.141 0.000 0.926 265 E CB 0.600 30.256 29.700 -0.074 0.000 0.934 265 E HN 0.993 nan 8.360 nan 0.000 0.452 266 G N 2.365 110.999 108.800 -0.277 0.000 2.176 266 G HA2 -0.249 3.712 3.960 0.002 0.000 0.253 266 G HA3 -0.249 3.712 3.960 0.002 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 -0.283 108.212 108.800 -0.510 0.000 2.322 267 G HA2 0.617 4.578 3.960 0.002 0.000 0.309 267 G HA3 0.617 4.578 3.960 0.002 0.000 0.309 267 G C -0.879 173.616 174.900 -0.674 0.000 1.121 267 G CA -0.701 44.180 45.100 -0.365 0.000 0.886 267 G HN 0.310 nan 8.290 nan 0.000 0.447 268 Y N 1.308 121.512 120.300 -0.160 0.000 2.350 268 Y HA 0.517 5.068 4.550 0.002 0.000 0.338 268 Y C -0.095 175.673 175.900 -0.220 0.000 0.961 268 Y CA -0.881 56.932 58.100 -0.478 0.000 1.100 268 Y CB 2.632 40.663 38.460 -0.715 0.000 1.179 268 Y HN 0.349 nan 8.280 nan 0.000 0.454 269 V N 4.869 124.769 119.914 -0.023 0.000 2.588 269 V HA 0.407 4.528 4.120 0.002 0.000 0.304 269 V C -1.190 175.218 176.094 0.523 0.000 1.042 269 V CA -0.793 61.693 62.300 0.310 0.000 0.877 269 V CB 2.158 34.159 31.823 0.297 0.000 0.996 269 V HN 0.515 nan 8.190 nan 0.000 0.425 270 L N 4.991 126.598 121.223 0.639 0.000 2.324 270 L HA 0.865 5.207 4.340 0.002 0.000 0.274 270 L C 0.150 177.299 176.870 0.465 0.000 1.012 270 L CA -0.517 54.682 54.840 0.599 0.000 0.859 270 L CB 0.820 43.224 42.059 0.576 0.000 1.224 270 L HN 0.748 nan 8.230 nan 0.000 0.429 271 A N 5.268 128.261 122.820 0.288 0.000 2.253 271 A HA 0.719 5.040 4.320 0.002 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 19.393 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 4.951 4.350 0.002 0.000 0.275 272 E C 0.416 177.090 176.600 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 1.524 nan 8.360 nan 0.000 0.442 273 G N 2.199 111.061 108.800 0.103 0.000 2.233 273 G HA2 -0.291 3.670 3.960 0.002 0.000 0.270 273 G HA3 -0.291 3.670 3.960 0.002 0.000 0.270 273 G C -0.346 174.600 174.900 0.077 0.000 1.011 273 G CA 0.453 45.618 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 5.304 4.740 0.002 0.000 0.266 274 N C -0.291 175.070 175.510 -0.250 0.000 1.223 274 N CA -0.160 52.843 53.050 -0.079 0.000 0.972 274 N CB 1.932 40.340 38.487 -0.132 0.000 1.207 274 N HN 0.046 nan 8.380 nan 0.000 0.525 275 V N 1.848 121.596 119.914 -0.276 0.000 2.525 275 V HA 0.394 4.516 4.120 0.002 0.000 0.299 275 V C -1.165 174.813 176.094 -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 32.689 31.823 0.060 0.000 0.999 275 V HN 0.439 nan 8.190 nan 0.000 0.423 276 F N 3.485 123.457 119.950 0.037 0.000 2.347 276 F HA 0.564 5.092 4.527 0.002 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 2.673 122.734 119.800 0.434 0.000 2.348 277 Q HA 0.267 4.608 4.340 0.002 0.000 0.265 277 Q C -0.374 175.838 176.000 0.352 0.000 0.998 277 Q CA -0.584 55.480 55.803 0.436 0.000 0.831 277 Q CB 1.407 30.502 28.738 0.594 0.000 1.251 277 Q HN 0.739 nan 8.270 nan 0.000 0.456 278 N N 0.361 119.211 118.700 0.250 0.000 2.738 278 N HA -0.163 4.578 4.740 0.002 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 -0.887 37.646 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 4.292 4.120 0.002 0.000 0.278 279 V C 0.933 177.029 176.094 0.002 0.000 1.017 279 V CA -0.667 61.668 62.300 0.058 0.000 0.823 279 V CB 1.553 33.463 31.823 0.144 0.000 1.010 279 V HN 0.187 nan 8.190 nan 0.000 0.443 280 D N 2.857 123.224 120.400 -0.055 0.000 2.108 280 D HA -0.105 4.537 4.640 0.002 0.000 0.190 280 D C 0.875 177.138 176.300 -0.062 0.000 0.995 280 D CA 1.716 55.677 54.000 -0.065 0.000 0.834 280 D CB 0.057 40.797 40.800 -0.101 0.000 0.967 280 D HN 0.557 nan 8.370 nan 0.000 0.446 281 T N 0.370 114.884 114.554 -0.067 0.000 2.815 281 T HA 0.356 4.707 4.350 0.002 0.000 0.289 281 T C 1.249 175.880 174.700 -0.116 0.000 1.000 281 T CA -0.584 61.471 62.100 -0.077 0.000 0.958 281 T CB 2.512 71.359 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 4.257 4.120 0.002 0.000 0.246 282 V C 0.515 176.332 176.094 -0.462 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 -0.194 120.826 121.223 -0.337 0.000 2.404 283 L HA 0.509 4.850 4.340 0.002 0.000 0.272 283 L C 0.220 177.033 176.870 -0.094 0.000 0.980 283 L CA -0.050 54.666 54.840 -0.206 0.000 0.836 283 L CB 1.790 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 4.572 4.350 0.002 0.000 0.195 284 E C -0.226 176.329 176.600 -0.075 0.000 0.953 284 E CA 0.785 57.085 56.400 -0.166 0.000 0.859 284 E CB 0.292 29.687 29.700 -0.509 0.000 0.854 284 E HN 0.617 nan 8.360 nan 0.000 0.471 285 T N 0.387 114.912 114.554 -0.049 0.000 2.845 285 T HA 0.299 4.651 4.350 0.002 0.000 0.288 285 T C -1.310 173.487 174.700 0.161 0.000 0.980 285 T CA -0.111 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 1.936 122.235 120.300 -0.002 0.000 2.475 286 Y HA 0.331 4.882 4.550 0.001 0.000 0.343 286 Y C 0.293 176.193 175.900 -0.001 0.000 1.068 286 Y CA -1.003 57.104 58.100 0.013 0.000 1.307 286 Y CB 0.687 39.162 38.460 0.025 0.000 1.097 286 Y HN 0.777 nan 8.280 nan 0.000 0.530 287 E N 2.035 122.052 120.200 -0.305 0.000 2.572 287 E HA 0.234 4.586 4.350 0.002 0.000 0.220 287 E C 0.923 177.280 176.600 -0.404 0.000 0.945 287 E CA 0.123 56.331 56.400 -0.319 0.000 1.070 287 E CB 1.231 30.846 29.700 -0.142 0.000 1.090 287 E HN 0.748 nan 8.360 nan 0.000 0.506 288 G N 1.333 109.842 108.800 -0.484 0.000 2.849 288 G HA2 0.654 4.616 3.960 0.002 0.000 0.174 288 G HA3 0.654 4.616 3.960 0.002 0.000 0.174 288 G C -0.715 173.884 174.900 -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 5.226 4.320 0.002 0.000 0.310 289 A C -0.451 177.214 177.584 0.135 0.000 1.075 289 A CA 0.047 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 2.063 nan 8.150 nan 0.000 0.425 290 A N 0.582 123.676 122.820 0.456 0.000 2.574 290 A HA 0.711 5.033 4.320 0.002 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 2.509 122.642 119.950 0.305 0.000 2.445 291 F HA 0.520 5.048 4.527 0.002 0.000 0.348 291 F C 1.030 176.805 175.800 -0.041 0.000 1.125 291 F CA -0.070 57.988 58.000 0.095 0.000 0.983 291 F CB 2.139 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 4.583 4.350 0.002 0.000 0.263 292 T C 0.106 174.433 174.700 -0.621 0.000 1.021 292 T CA 0.215 61.927 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 0.847 120.082 119.914 -1.132 0.000 5.981 293 V HA -0.139 3.983 4.120 0.002 0.000 0.233 293 V C -1.264 174.594 176.094 -0.394 0.000 0.653 293 V CA 0.159 61.996 62.300 -0.773 0.000 0.677 293 V CB -1.820 29.833 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 2.089 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 -5.517 110.144 115.700 -0.064 0.000 2.615 295 S HA 0.312 4.783 4.470 0.002 0.000 0.269 295 S C 0.850 175.462 174.600 0.019 0.000 1.161 295 S CA -0.525 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 -0.192 nan 8.310 nan 0.000 0.467 296 T N 1.688 116.264 114.554 0.037 0.000 2.720 296 T HA -0.080 4.272 4.350 0.002 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 -0.982 67.915 68.868 0.048 0.000 0.864 296 T HN 0.789 nan 8.240 nan 0.000 0.444 297 T N 2.100 116.681 114.554 0.045 0.000 2.746 297 T HA -0.029 4.323 4.350 0.002 0.000 0.267 297 T C 2.418 177.160 174.700 0.070 0.000 1.039 297 T CA 1.134 63.261 62.100 0.045 0.000 1.142 297 T CB -0.559 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 0.002 0.000 0.219 298 A C 2.589 180.341 177.584 0.280 0.000 1.169 298 A CA 1.590 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 -0.467 108.448 108.800 0.191 0.000 2.509 299 G HA2 -0.145 3.816 3.960 0.002 0.000 0.218 299 G HA3 -0.145 3.816 3.960 0.002 0.000 0.218 299 G C 1.233 176.210 174.900 0.128 0.000 1.124 299 G CA 0.803 46.025 45.100 0.203 0.000 0.776 299 G HN 0.697 nan 8.290 nan 0.000 0.547 300 E N 0.143 120.393 120.200 0.082 0.000 2.268 300 E HA -0.080 4.271 4.350 0.002 0.000 0.195 300 E C 2.730 179.328 176.600 -0.004 0.000 0.995 300 E CA 0.911 57.329 56.400 0.030 0.000 0.836 300 E CB -0.032 29.679 29.700 0.018 0.000 0.763 300 E HN 0.492 nan 8.360 nan 0.000 0.491 301 V N -1.298 118.615 119.914 -0.003 0.000 2.759 301 V HA -0.214 3.907 4.120 0.002 0.000 0.256 301 V C 2.094 178.154 176.094 -0.058 0.000 1.080 301 V CA 1.227 63.492 62.300 -0.058 0.000 1.101 301 V CB -0.884 30.868 31.823 -0.119 0.000 0.698 301 V HN 0.296 nan 8.190 nan 0.000 0.477 302 c N 0.397 118.968 118.600 -0.048 0.000 2.419 302 c HA -0.089 4.482 4.570 0.002 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 -1.352 41.138 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 4.233 4.470 0.002 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 4.282 4.350 0.002 0.000 0.267 304 T C 1.385 175.752 174.700 -0.555 0.000 1.039 304 T CA 1.861 63.626 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 0.388 120.640 120.300 -0.080 0.000 2.353 305 Y HA 0.393 4.943 4.550 0.001 0.000 0.294 305 Y C 2.142 178.017 175.900 -0.043 0.000 1.135 305 Y CA 0.007 58.078 58.100 -0.049 0.000 1.176 305 Y CB -0.380 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 -0.470 120.783 121.223 0.050 0.000 2.418 306 L HA 0.221 4.562 4.340 0.002 0.000 0.218 306 L C 1.627 178.484 176.870 -0.022 0.000 1.125 306 L CA 0.968 55.791 54.840 -0.029 0.000 0.835 306 L CB -0.619 41.357 42.059 -0.138 0.000 0.953 306 L HN 0.589 nan 8.230 nan 0.000 0.454 307 G N 1.643 110.422 108.800 -0.036 0.000 2.159 307 G HA2 -0.287 3.674 3.960 0.002 0.000 0.256 307 G HA3 -0.287 3.674 3.960 0.002 0.000 0.256 307 G C 0.308 175.187 174.900 -0.035 0.000 0.977 307 G CA 0.587 45.665 45.100 -0.037 0.000 0.652 307 G HN 0.581 nan 8.290 nan 0.000 0.531 308 R N -1.508 118.970 120.500 -0.037 0.000 2.741 308 R HA 0.599 4.940 4.340 0.002 0.000 0.274 308 R C -1.796 174.492 176.300 -0.019 0.000 1.029 308 R CA -0.996 55.089 56.100 -0.024 0.000 0.880 308 R CB 0.278 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 0.236 120.636 120.400 -0.001 0.000 2.313 309 D HA 0.293 4.934 4.640 0.002 0.000 0.247 309 D C -0.254 176.071 176.300 0.041 0.000 1.094 309 D CA -0.192 53.819 54.000 0.020 0.000 0.925 309 D CB 1.131 41.947 40.800 0.026 0.000 1.188 309 D HN 0.402 nan 8.370 nan 0.000 0.430 310 c N 0.975 119.621 118.600 0.077 0.000 2.398 310 c HA 0.448 5.020 4.570 0.002 0.000 0.364 310 c C 0.328 174.477 174.090 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 4.587 124.558 119.914 0.095 0.000 2.472 311 V HA 0.372 4.493 4.120 0.002 0.000 0.290 311 V C 0.392 176.540 176.094 0.089 0.000 1.037 311 V CA -0.389 61.967 62.300 0.093 0.000 0.908 311 V CB 1.281 33.161 31.823 0.095 0.000 0.985 311 V HN 0.805 nan 8.190 nan 0.000 0.454 312 I N 1.854 122.481 120.570 0.096 0.000 3.060 312 I HA 0.342 4.513 4.170 0.002 0.000 0.285 312 I C 0.255 176.392 176.117 0.035 0.000 1.190 312 I CA -0.040 61.294 61.300 0.058 0.000 1.363 312 I CB 0.325 38.366 38.000 0.068 0.000 1.396 312 I HN 0.530 nan 8.210 nan 0.000 0.607 313 N N 2.087 120.750 118.700 -0.062 0.000 2.472 313 N HA 0.487 5.229 4.740 0.002 0.000 0.289 313 N C -0.341 174.766 175.510 -0.672 0.000 1.156 313 N CA -0.400 52.507 53.050 -0.239 0.000 0.940 313 N CB 1.850 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 4.639 3.960 0.002 0.000 0.333 314 G HA3 0.677 4.639 3.960 0.002 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 -1.018 0.000 0.914 314 G HN 0.335 nan 8.290 nan 0.000 0.480 315 F N 0.342 120.283 119.950 -0.015 0.000 2.539 315 F HA 0.625 5.154 4.527 0.002 0.000 0.318 315 F C 0.518 176.388 175.800 0.117 0.000 1.135 315 F CA -0.753 57.319 58.000 0.121 0.000 0.915 315 F CB 2.998 42.036 39.000 0.063 0.000 1.176 315 F HN 0.664 nan 8.300 nan 0.000 0.440 316 G N 0.659 109.649 108.800 0.316 0.000 2.702 316 G HA2 0.443 4.404 3.960 0.002 0.000 0.295 316 G HA3 0.443 4.404 3.960 0.002 0.000 0.295 316 G C -0.387 174.651 174.900 0.231 0.000 1.446 316 G CA -0.800 44.446 45.100 0.244 0.000 0.983 316 G HN 0.964 nan 8.290 nan 0.000 0.520 317 C N 1.331 120.736 119.300 0.174 0.000 4.268 317 C HA -0.123 4.338 4.460 0.002 0.000 0.299 317 C C 1.235 176.305 174.990 0.133 0.000 1.429 317 C CA 0.747 59.844 59.018 0.133 0.000 2.018 317 C CB -2.985 24.835 27.740 0.133 0.000 1.277 317 C HN 0.762 nan 8.230 nan 0.000 0.767 318 S N -0.874 114.922 115.700 0.159 0.000 2.634 318 S HA 0.783 5.255 4.470 0.002 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 65.201 63.200 0.295 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 4.405 3.960 0.002 0.000 0.260 319 G HA3 0.444 4.405 3.960 0.002 0.000 0.260 319 G C 0.185 174.966 174.900 -0.198 0.000 1.216 319 G CA -0.371 44.671 45.100 -0.098 0.000 0.913 319 G HN 0.733 nan 8.290 nan 0.000 0.535 320 T N -2.649 111.749 114.554 -0.260 0.000 2.849 320 T HA 0.544 4.895 4.350 0.002 0.000 0.284 320 T C -0.923 173.614 174.700 -0.272 0.000 1.004 320 T CA -0.338 61.511 62.100 -0.417 0.000 1.021 320 T CB 1.455 70.124 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 5.022 4.527 0.003 0.000 0.367 321 F C -1.219 174.383 175.800 -0.330 0.000 1.272 321 F CA -1.251 56.515 58.000 -0.390 0.000 1.172 321 F CB 1.153 39.973 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 -0.339 0.000 2.673 322 S HA 0.557 5.028 4.470 0.002 0.000 0.256 322 S C -1.240 173.140 174.600 -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 64.717 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 0.407 4.758 4.350 0.002 0.000 0.273 323 E C -1.145 175.369 176.600 -0.144 0.000 0.891 323 E CA -0.669 55.555 56.400 -0.293 0.000 0.757 323 E CB 1.847 31.284 29.700 -0.438 0.000 1.231 323 E HN 0.619 nan 8.360 nan 0.000 0.439 324 D N -0.941 119.502 120.400 0.072 0.000 2.819 324 D HA 0.096 4.737 4.640 0.002 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 0.106 116.035 115.700 0.380 0.000 2.516 325 S HA 0.284 4.755 4.470 0.002 0.000 0.282 325 S C 1.285 175.982 174.600 0.161 0.000 1.286 325 S CA 0.089 58.487 58.200 0.330 0.000 1.066 325 S CB 1.061 64.549 63.200 0.480 0.000 0.884 325 S HN 0.488 nan 8.310 nan 0.000 0.491 326 T N -1.443 113.065 114.554 -0.077 0.000 3.010 326 T HA 0.020 4.371 4.350 0.002 0.000 0.257 326 T C 1.928 176.383 174.700 -0.407 0.000 1.020 326 T CA 0.251 62.093 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 2.910 118.533 115.700 -0.129 0.000 2.392 327 S HA -0.202 4.269 4.470 0.002 0.000 0.232 327 S C 1.711 176.245 174.600 -0.110 0.000 1.041 327 S CA 1.436 59.597 58.200 -0.064 0.000 1.026 327 S CB -1.242 62.004 63.200 0.076 0.000 0.845 327 S HN 0.765 nan 8.310 nan 0.000 0.465 328 F N 1.356 121.234 119.950 -0.119 0.000 2.710 328 F HA 0.425 4.953 4.527 0.002 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 4.113 4.340 0.002 0.000 0.214 329 L C 2.716 179.210 176.870 -0.626 0.000 1.097 329 L CA 1.525 55.921 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 0.467 nan 8.230 nan 0.000 0.436 330 S N -1.230 114.063 115.700 -0.680 0.000 2.419 330 S HA -0.189 4.282 4.470 0.002 0.000 0.233 330 S C 1.369 175.945 174.600 -0.040 0.000 1.016 330 S CA 1.203 59.227 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 0.807 121.172 120.400 -0.060 0.000 2.350 331 D HA 0.044 4.685 4.640 0.002 0.000 0.216 331 D C 0.908 177.160 176.300 -0.081 0.000 0.968 331 D CA 0.600 54.547 54.000 -0.089 0.000 0.894 331 D CB -0.396 40.294 40.800 -0.184 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 4.614 4.527 0.002 0.000 0.297 332 F C 1.029 176.890 175.800 0.102 0.000 1.124 332 F CA 0.091 58.151 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 4.586 4.350 0.002 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 2.764 111.630 108.800 0.111 0.000 2.147 334 G HA2 -0.239 3.722 3.960 0.002 0.000 0.244 334 G HA3 -0.239 3.722 3.960 0.002 0.000 0.244 334 G C -0.007 174.957 174.900 0.106 0.000 1.005 334 G CA 0.021 45.172 45.100 0.086 0.000 0.713 334 G HN 0.320 nan 8.290 nan 0.000 0.515 335 K N -0.226 120.265 120.400 0.152 0.000 2.306 335 K HA 0.443 4.764 4.320 0.002 0.000 0.236 335 K C -0.301 176.390 176.600 0.152 0.000 1.013 335 K CA -1.091 55.321 56.287 0.209 0.000 0.857 335 K CB 0.734 33.460 32.500 0.378 0.000 1.214 335 K HN 0.077 nan 8.250 nan 0.000 0.449 336 N N 1.613 120.392 118.700 0.131 0.000 2.437 336 N HA 0.226 4.967 4.740 0.002 0.000 0.243 336 N C -0.532 174.927 175.510 -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 4.370 4.170 0.002 0.000 0.291 337 I C 0.847 176.962 176.117 -0.003 0.000 1.010 337 I CA -0.532 60.732 61.300 -0.059 0.000 1.308 337 I CB 1.005 38.987 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 0.452 4.774 4.320 0.002 0.000 0.243 338 A C 0.651 178.287 177.584 0.088 0.000 1.076 338 A CA -0.304 51.760 52.037 0.044 0.000 0.773 338 A CB -0.071 18.934 19.000 0.009 0.000 1.010 338 A HN 0.803 nan 8.150 nan 0.000 0.493 339 S N 0.977 116.698 115.700 0.035 0.000 2.600 339 S HA 0.632 5.103 4.470 0.002 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 1.926 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 5.063 4.320 0.002 0.000 0.306 340 A C -0.040 177.556 177.584 0.021 0.000 1.050 340 A CA -0.823 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 5.242 4.470 0.002 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 4.728 4.320 0.002 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 1.018 121.294 120.300 -0.040 0.000 2.403 343 Y HA -0.167 4.385 4.550 0.002 0.000 0.291 343 Y C 2.008 177.856 175.900 -0.086 0.000 1.143 343 Y CA 1.702 59.762 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 -1.878 112.244 114.554 -0.720 0.000 2.897 344 T HA -0.186 4.165 4.350 0.002 0.000 0.271 344 T C 1.681 176.218 174.700 -0.272 0.000 1.084 344 T CA 1.295 63.071 62.100 -0.540 0.000 1.123 344 T CB -0.779 67.782 68.868 -0.512 0.000 0.865 344 T HN 0.589 nan 8.240 nan 0.000 0.496 345 S N -0.014 115.557 115.700 -0.215 0.000 2.511 345 S HA 0.221 4.693 4.470 0.002 0.000 0.214 345 S C 1.832 176.324 174.600 -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 0.316 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 3.907 4.120 0.002 0.000 0.247 346 V C 3.190 179.061 176.094 -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 30.157 31.823 -0.115 0.000 0.637 346 V HN 0.651 nan 8.190 nan 0.000 0.444 347 A N -0.553 121.938 122.820 -0.550 0.000 1.884 347 A HA -0.324 3.997 4.320 0.002 0.000 0.219 347 A C 2.579 179.754 177.584 -0.682 0.000 1.197 347 A CA 2.860 54.273 52.037 -1.039 0.000 0.637 347 A CB -1.123 17.323 19.000 -0.923 0.000 0.827 347 A HN 0.507 nan 8.150 nan 0.000 0.450 348 S N -1.124 114.327 115.700 -0.415 0.000 2.356 348 S HA -0.208 4.263 4.470 0.002 0.000 0.223 348 S C 2.234 176.685 174.600 -0.249 0.000 1.032 348 S CA 1.658 59.685 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 0.042 120.407 120.500 -0.225 0.000 2.073 349 R HA -0.044 4.297 4.340 0.002 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 -0.467 29.754 30.300 -0.131 0.000 0.850 349 R HN 0.373 nan 8.270 nan 0.000 0.433 350 V N 0.849 120.624 119.914 -0.232 0.000 2.261 350 V HA -0.237 3.884 4.120 0.002 0.000 0.246 350 V C 2.390 178.310 176.094 -0.289 0.000 1.047 350 V CA 1.852 64.019 62.300 -0.220 0.000 1.015 350 V CB -0.438 31.264 31.823 -0.201 0.000 0.642 350 V HN 0.462 nan 8.190 nan 0.000 0.446 351 V N -0.857 118.800 119.914 -0.428 0.000 2.828 351 V HA -0.113 4.008 4.120 0.002 0.000 0.260 351 V C 2.136 178.090 176.094 -0.233 0.000 1.101 351 V CA 2.014 64.044 62.300 -0.451 0.000 1.123 351 V CB -1.171 30.390 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 4.544 4.320 0.002 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 -0.551 118.133 118.700 -0.027 0.000 2.210 353 N HA 0.201 4.943 4.740 0.002 0.000 0.203 353 N C 0.421 175.987 175.510 0.092 0.000 1.175 353 N CA 0.480 53.577 53.050 0.079 0.000 0.894 353 N CB 0.621 39.152 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 4.932 4.320 0.002 0.000 0.259 354 A C 0.954 178.608 177.584 0.115 0.000 1.103 354 A CA 0.503 52.546 52.037 0.010 0.000 0.789 354 A CB 0.080 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 3.971 3.960 0.002 0.000 0.683 355 G HA3 0.010 3.971 3.960 0.002 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 0.727 120.652 119.800 0.209 0.000 2.332 356 Q HA 0.443 4.784 4.340 0.002 0.000 0.263 356 Q C 1.446 177.508 176.000 0.104 0.000 0.979 356 Q CA 1.270 57.157 55.803 0.140 0.000 0.885 356 Q CB 0.488 29.286 28.738 0.099 0.000 1.218 356 Q HN 2.644 nan 8.270 nan 0.000 0.405 357 G N 4.158 112.989 108.800 0.051 0.000 2.234 357 G HA2 -0.233 3.729 3.960 0.002 0.000 0.235 357 G HA3 -0.233 3.729 3.960 0.002 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 0.300 119.026 118.700 0.043 0.000 2.276 358 N HA 0.300 5.041 4.740 0.002 0.000 0.212 358 N C 0.678 176.151 175.510 -0.062 0.000 1.127 358 N CA 0.100 53.176 53.050 0.044 0.000 0.834 358 N CB 0.627 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 4.341 4.340 0.002 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 -0.547 0.000 0.961 359 L HN 0.000 nan 8.230 nan 0.000 0.502