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 1t36_1_H DATA FIRST_RESID 2 DATA SEQUENCE IKSALLVLED GTQFHGRAIG ATGSAVGEVV FNTSMTGYQE ILTDPSYSRQ DATA SEQUENCE IVTLTYPHIG NVGTNDADEE SSQVHAQGLV IRDLPLIASN FRNTEDLSSY DATA SEQUENCE LKRHNIVAIA DIDTRKLTRL LREKGAQNGC IIAGDNPDAA LALEKARAFP DATA SEQUENCE GLNGMDLAKE VTTAEAYSWT QGSWTLTGGL PEAKKEDELP FHVVAYDFGA DATA SEQUENCE KRNILRMLVD RGCRLTIVPA QTSAEDVLKM NPDGIFLSNG PGDPAPDDYA DATA SEQUENCE ITAIQKFLET DIPVFGICLG HQLLALASGA KTVKMKFGHH GGNHPVKDVE DATA SEQUENCE KNVVMITAQN HGFAVDEATL PANLRVTHKS LFDGTLQGIH RTDKPAFSFQ DATA SEQUENCE GHPEASPGPH DAAPLFDHFI ELIEQYRKT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.122 176.117 0.008 0.000 1.063 2 I CA 0.000 61.304 61.300 0.007 0.000 1.566 2 I CB 0.000 38.005 38.000 0.008 0.000 1.214 3 K N 5.571 125.976 120.400 0.008 0.000 2.244 3 K HA 0.480 4.801 4.320 0.002 0.000 0.263 3 K C -0.111 176.495 176.600 0.011 0.000 1.103 3 K CA -0.326 55.965 56.287 0.008 0.000 0.966 3 K CB 0.959 33.462 32.500 0.005 0.000 1.429 3 K HN 0.560 nan 8.250 nan 0.000 0.434 4 S N 1.543 117.252 115.700 0.015 0.000 2.572 4 S HA 0.439 4.910 4.470 0.002 0.000 0.279 4 S C -0.010 174.599 174.600 0.014 0.000 1.341 4 S CA -0.587 57.627 58.200 0.023 0.000 1.043 4 S CB 1.020 64.241 63.200 0.035 0.000 0.887 4 S HN 0.646 nan 8.310 nan 0.000 0.516 5 A N 1.395 124.225 122.820 0.016 0.000 2.556 5 A HA 0.873 5.194 4.320 0.002 0.000 0.294 5 A C -1.366 176.203 177.584 -0.026 0.000 1.091 5 A CA -0.781 51.253 52.037 -0.005 0.000 0.704 5 A CB 1.414 20.409 19.000 -0.010 0.000 1.300 5 A HN 0.971 nan 8.150 nan 0.000 0.406 6 L N 0.592 121.780 121.223 -0.058 0.000 2.592 6 L HA 0.801 5.142 4.340 0.002 0.000 0.258 6 L C -2.206 174.613 176.870 -0.085 0.000 0.926 6 L CA -0.397 54.370 54.840 -0.123 0.000 0.885 6 L CB 1.836 43.766 42.059 -0.215 0.000 1.380 6 L HN 1.027 nan 8.230 nan 0.000 0.415 7 L N 5.130 126.317 121.223 -0.060 0.000 2.346 7 L HA 0.972 5.313 4.340 0.002 0.000 0.276 7 L C -1.503 175.397 176.870 0.049 0.000 1.006 7 L CA -0.363 54.471 54.840 -0.008 0.000 0.817 7 L CB 2.155 44.209 42.059 -0.007 0.000 1.272 7 L HN 0.517 nan 8.230 nan 0.000 0.421 8 V N 5.182 125.116 119.914 0.033 0.000 2.841 8 V HA 0.499 4.620 4.120 0.002 0.000 0.310 8 V C -0.211 175.917 176.094 0.057 0.000 1.090 8 V CA -0.651 61.681 62.300 0.053 0.000 0.930 8 V CB 1.777 33.603 31.823 0.005 0.000 1.014 8 V HN 0.725 nan 8.190 nan 0.000 0.425 9 L N 1.787 123.064 121.223 0.090 0.000 2.375 9 L HA 0.510 4.851 4.340 0.002 0.000 0.268 9 L C 1.527 178.429 176.870 0.054 0.000 1.058 9 L CA -0.440 54.446 54.840 0.078 0.000 0.803 9 L CB 1.171 43.306 42.059 0.126 0.000 1.212 9 L HN 0.702 nan 8.230 nan 0.000 0.451 10 E N 1.078 121.310 120.200 0.053 0.000 2.063 10 E HA -0.329 4.022 4.350 0.002 0.000 0.221 10 E C 1.284 177.912 176.600 0.047 0.000 1.052 10 E CA 2.312 58.745 56.400 0.055 0.000 0.891 10 E CB -0.122 29.617 29.700 0.065 0.000 0.792 10 E HN 0.944 nan 8.360 nan 0.000 0.482 11 D N -0.517 119.912 120.400 0.048 0.000 2.401 11 D HA -0.165 4.476 4.640 0.002 0.000 0.217 11 D C 1.143 177.458 176.300 0.025 0.000 0.978 11 D CA 1.370 55.392 54.000 0.037 0.000 0.951 11 D CB -0.598 40.226 40.800 0.040 0.000 0.879 11 D HN 0.496 nan 8.370 nan 0.000 0.497 12 G N -1.347 107.469 108.800 0.025 0.000 2.132 12 G HA2 -0.240 3.721 3.960 0.002 0.000 0.234 12 G HA3 -0.240 3.721 3.960 0.002 0.000 0.234 12 G C 0.159 175.052 174.900 -0.012 0.000 0.989 12 G CA 0.312 45.417 45.100 0.009 0.000 0.676 12 G HN 0.541 nan 8.290 nan 0.000 0.522 13 T N 1.540 116.090 114.554 -0.007 0.000 2.749 13 T HA 0.515 4.866 4.350 0.002 0.000 0.295 13 T C 0.370 174.987 174.700 -0.138 0.000 0.936 13 T CA 0.000 62.049 62.100 -0.086 0.000 1.060 13 T CB 1.466 70.300 68.868 -0.057 0.000 0.904 13 T HN 0.450 nan 8.240 nan 0.000 0.500 14 Q N 1.914 121.561 119.800 -0.255 0.000 2.222 14 Q HA 0.564 4.905 4.340 0.002 0.000 0.252 14 Q C -1.152 174.561 176.000 -0.477 0.000 0.926 14 Q CA -0.514 55.154 55.803 -0.225 0.000 0.899 14 Q CB 1.329 30.040 28.738 -0.044 0.000 1.250 14 Q HN 0.596 nan 8.270 nan 0.000 0.441 15 F N 1.188 121.066 119.950 -0.120 0.000 2.745 15 F HA 0.267 4.795 4.527 0.001 0.000 0.343 15 F C -0.167 175.507 175.800 -0.209 0.000 1.196 15 F CA -0.726 57.233 58.000 -0.069 0.000 1.021 15 F CB 1.151 40.111 39.000 -0.066 0.000 1.297 15 F HN 0.450 nan 8.300 nan 0.000 0.486 16 H N 1.446 120.580 119.070 0.107 0.000 2.481 16 H HA 0.786 5.343 4.556 0.002 0.000 0.339 16 H C 0.324 175.686 175.328 0.055 0.000 1.131 16 H CA -0.142 55.941 56.048 0.058 0.000 1.301 16 H CB 2.012 31.784 29.762 0.016 0.000 1.476 16 H HN 0.848 nan 8.280 nan 0.000 0.529 17 G N 0.883 109.751 108.800 0.114 0.000 2.726 17 G HA2 0.304 4.265 3.960 0.002 0.000 0.198 17 G HA3 0.304 4.265 3.960 0.002 0.000 0.198 17 G C -1.208 173.715 174.900 0.038 0.000 1.195 17 G CA -0.781 44.357 45.100 0.064 0.000 0.951 17 G HN 0.604 nan 8.290 nan 0.000 0.532 18 R N -0.440 120.067 120.500 0.013 0.000 2.673 18 R HA 0.723 5.064 4.340 0.002 0.000 0.281 18 R C -0.747 175.550 176.300 -0.005 0.000 0.991 18 R CA -0.263 55.840 56.100 0.006 0.000 0.896 18 R CB 1.870 32.173 30.300 0.005 0.000 1.201 18 R HN 0.962 nan 8.270 nan 0.000 0.457 19 A N 4.084 126.902 122.820 -0.003 0.000 2.409 19 A HA 0.365 4.686 4.320 0.002 0.000 0.262 19 A C 0.871 178.451 177.584 -0.007 0.000 1.113 19 A CA -0.599 51.434 52.037 -0.007 0.000 0.790 19 A CB -0.150 18.848 19.000 -0.004 0.000 1.046 19 A HN 0.856 nan 8.150 nan 0.000 0.496 20 I N 0.081 120.645 120.570 -0.010 0.000 4.456 20 I HA 0.423 4.594 4.170 0.002 0.000 0.329 20 I C 0.856 176.975 176.117 0.003 0.000 1.313 20 I CA 0.252 61.547 61.300 -0.007 0.000 1.205 20 I CB 0.243 38.232 38.000 -0.019 0.000 1.179 20 I HN 0.540 nan 8.210 nan 0.000 0.419 21 G N 1.213 110.014 108.800 0.002 0.000 3.099 21 G HA2 0.748 4.709 3.960 0.002 0.000 0.151 21 G HA3 0.748 4.709 3.960 0.002 0.000 0.151 21 G C -0.213 174.692 174.900 0.008 0.000 1.265 21 G CA -0.148 44.959 45.100 0.012 0.000 0.981 21 G HN 0.341 nan 8.290 nan 0.000 0.601 22 A N -1.111 121.712 122.820 0.006 0.000 2.327 22 A HA 0.591 4.912 4.320 0.002 0.000 0.255 22 A C 0.446 178.029 177.584 -0.002 0.000 1.099 22 A CA 0.232 52.270 52.037 0.001 0.000 0.801 22 A CB -0.121 18.878 19.000 -0.001 0.000 1.062 22 A HN 0.538 nan 8.150 nan 0.000 0.496 23 T N -0.054 114.499 114.554 -0.003 0.000 2.907 23 T HA 0.664 5.015 4.350 0.002 0.000 0.284 23 T C 0.627 175.325 174.700 -0.004 0.000 1.004 23 T CA 0.677 62.775 62.100 -0.003 0.000 1.063 23 T CB 1.298 70.165 68.868 -0.002 0.000 0.992 23 T HN 2.020 nan 8.240 nan 0.000 0.483 24 G N 1.599 110.396 108.800 -0.004 0.000 2.255 24 G HA2 0.289 4.249 3.960 0.002 0.000 0.216 24 G HA3 0.289 4.249 3.960 0.002 0.000 0.216 24 G C -0.637 174.258 174.900 -0.008 0.000 1.307 24 G CA -0.174 44.923 45.100 -0.004 0.000 1.162 24 G HN 1.346 nan 8.290 nan 0.000 0.494 25 S N -0.725 114.971 115.700 -0.007 0.000 2.595 25 S HA 1.003 5.474 4.470 0.002 0.000 0.281 25 S C -0.350 174.239 174.600 -0.018 0.000 1.117 25 S CA 0.685 58.876 58.200 -0.014 0.000 0.873 25 S CB 1.844 65.038 63.200 -0.009 0.000 1.108 25 S HN 2.536 nan 8.310 nan 0.000 0.477 26 A N 1.305 124.104 122.820 -0.035 0.000 2.475 26 A HA 0.870 5.191 4.320 0.002 0.000 0.301 26 A C -1.235 176.292 177.584 -0.095 0.000 1.059 26 A CA -0.763 51.244 52.037 -0.050 0.000 0.710 26 A CB 1.752 20.722 19.000 -0.050 0.000 1.288 26 A HN 1.215 nan 8.150 nan 0.000 0.408 27 V N 0.418 120.248 119.914 -0.140 0.000 2.971 27 V HA 0.935 5.056 4.120 0.002 0.000 0.309 27 V C 0.436 176.183 176.094 -0.579 0.000 1.130 27 V CA 0.441 62.559 62.300 -0.303 0.000 0.964 27 V CB 2.001 33.689 31.823 -0.225 0.000 1.029 27 V HN 2.019 nan 8.190 nan 0.000 0.427 28 G N 2.278 110.571 108.800 -0.844 0.000 2.315 28 G HA2 0.369 4.330 3.960 0.002 0.000 0.294 28 G HA3 0.369 4.330 3.960 0.002 0.000 0.294 28 G C -1.423 173.184 174.900 -0.487 0.000 1.300 28 G CA -0.687 43.847 45.100 -0.944 0.000 0.843 28 G HN 0.763 nan 8.290 nan 0.000 0.527 29 E N -0.595 119.508 120.200 -0.163 0.000 2.360 29 E HA 0.434 4.785 4.350 0.002 0.000 0.269 29 E C -0.189 176.385 176.600 -0.043 0.000 1.022 29 E CA -0.362 56.036 56.400 -0.004 0.000 0.887 29 E CB 0.997 30.764 29.700 0.111 0.000 0.990 29 E HN 0.327 nan 8.360 nan 0.000 0.426 30 V N 5.634 125.527 119.914 -0.035 0.000 2.427 30 V HA 0.377 4.498 4.120 0.002 0.000 0.286 30 V C 0.152 176.223 176.094 -0.037 0.000 1.034 30 V CA -0.473 61.795 62.300 -0.052 0.000 0.893 30 V CB 1.061 32.851 31.823 -0.054 0.000 0.982 30 V HN 0.587 nan 8.190 nan 0.000 0.452 31 V N 2.024 121.883 119.914 -0.091 0.000 3.167 31 V HA 0.831 4.952 4.120 0.002 0.000 0.310 31 V C -0.961 175.074 176.094 -0.099 0.000 1.207 31 V CA -1.058 61.143 62.300 -0.166 0.000 1.059 31 V CB 2.100 33.654 31.823 -0.448 0.000 1.079 31 V HN 0.794 nan 8.190 nan 0.000 0.446 32 F N 0.194 120.063 119.950 -0.134 0.000 2.565 32 F HA 0.869 5.397 4.527 0.002 0.000 0.313 32 F C -0.998 174.805 175.800 0.004 0.000 1.091 32 F CA -1.083 56.860 58.000 -0.095 0.000 0.915 32 F CB 1.829 40.768 39.000 -0.103 0.000 1.208 32 F HN 0.623 nan 8.300 nan 0.000 0.453 33 N N 1.255 120.075 118.700 0.200 0.000 2.346 33 N HA 0.247 4.988 4.740 0.002 0.000 0.289 33 N C 0.059 175.729 175.510 0.266 0.000 1.027 33 N CA -0.244 52.939 53.050 0.220 0.000 0.864 33 N CB 2.096 40.652 38.487 0.114 0.000 1.370 33 N HN 0.867 nan 8.380 nan 0.000 0.481 34 T N -1.000 113.736 114.554 0.303 0.000 3.169 34 T HA 0.145 4.496 4.350 0.002 0.000 0.250 34 T C 0.107 174.918 174.700 0.185 0.000 1.111 34 T CA -0.241 62.008 62.100 0.248 0.000 1.010 34 T CB -0.414 68.617 68.868 0.272 0.000 0.984 34 T HN 0.285 nan 8.240 nan 0.000 0.537 35 S N 2.236 118.037 115.700 0.167 0.000 2.481 35 S HA 0.273 4.744 4.470 0.002 0.000 0.282 35 S C 1.094 175.757 174.600 0.105 0.000 1.243 35 S CA -0.425 57.848 58.200 0.122 0.000 1.078 35 S CB 0.465 63.733 63.200 0.114 0.000 0.916 35 S HN 0.434 nan 8.310 nan 0.000 0.495 36 M N 1.973 121.591 119.600 0.030 0.000 2.492 36 M HA 0.001 4.482 4.480 0.002 0.000 0.262 36 M C 0.982 177.229 176.300 -0.089 0.000 1.090 36 M CA 0.459 55.696 55.300 -0.106 0.000 1.110 36 M CB -0.392 31.984 32.600 -0.374 0.000 1.407 36 M HN 0.707 nan 8.290 nan 0.000 0.470 37 T N -3.221 111.320 114.554 -0.021 0.000 2.906 37 T HA 0.705 5.056 4.350 0.002 0.000 0.295 37 T C 0.623 175.308 174.700 -0.026 0.000 1.075 37 T CA -0.160 61.929 62.100 -0.018 0.000 1.005 37 T CB 2.051 70.882 68.868 -0.062 0.000 1.136 37 T HN 0.335 nan 8.240 nan 0.000 0.498 38 G N 0.672 109.392 108.800 -0.133 0.000 2.134 38 G HA2 -0.301 3.660 3.960 0.002 0.000 0.209 38 G HA3 -0.301 3.660 3.960 0.002 0.000 0.209 38 G C 0.451 175.252 174.900 -0.165 0.000 0.993 38 G CA 0.653 45.650 45.100 -0.171 0.000 0.669 38 G HN 1.362 nan 8.290 nan 0.000 0.519 39 Y N -0.911 119.364 120.300 -0.041 0.000 2.151 39 Y HA -0.158 4.393 4.550 0.001 0.000 0.284 39 Y C 2.427 178.278 175.900 -0.083 0.000 1.166 39 Y CA 2.180 60.248 58.100 -0.053 0.000 1.163 39 Y CB -0.650 37.785 38.460 -0.041 0.000 0.974 39 Y HN 0.446 nan 8.280 nan 0.000 0.511 40 Q N 0.670 120.228 119.800 -0.404 0.000 2.016 40 Q HA -0.219 4.122 4.340 0.002 0.000 0.200 40 Q C 1.934 177.857 176.000 -0.127 0.000 0.978 40 Q CA 1.993 57.647 55.803 -0.249 0.000 0.833 40 Q CB -0.086 28.399 28.738 -0.420 0.000 0.895 40 Q HN 0.645 nan 8.270 nan 0.000 0.427 41 E N 0.376 120.489 120.200 -0.145 0.000 2.219 41 E HA -0.185 4.166 4.350 0.002 0.000 0.198 41 E C 1.741 178.368 176.600 0.045 0.000 0.998 41 E CA 1.199 57.570 56.400 -0.047 0.000 0.818 41 E CB -0.057 29.604 29.700 -0.064 0.000 0.741 41 E HN 0.417 nan 8.360 nan 0.000 0.477 42 I N -0.161 120.433 120.570 0.041 0.000 2.277 42 I HA -0.205 3.966 4.170 0.002 0.000 0.243 42 I C 1.975 178.154 176.117 0.103 0.000 1.094 42 I CA 0.633 61.998 61.300 0.108 0.000 1.393 42 I CB -0.011 37.986 38.000 -0.005 0.000 1.078 42 I HN 0.095 nan 8.210 nan 0.000 0.417 43 L N 0.191 121.438 121.223 0.040 0.000 2.012 43 L HA -0.227 4.114 4.340 0.002 0.000 0.210 43 L C 2.369 179.328 176.870 0.149 0.000 1.073 43 L CA 2.033 56.909 54.840 0.060 0.000 0.748 43 L CB -1.017 41.081 42.059 0.065 0.000 0.891 43 L HN 0.424 nan 8.230 nan 0.000 0.431 44 T N -3.903 110.741 114.554 0.149 0.000 3.252 44 T HA -0.030 4.321 4.350 0.002 0.000 0.250 44 T C 0.403 175.297 174.700 0.323 0.000 1.123 44 T CA -0.323 61.896 62.100 0.198 0.000 1.006 44 T CB -0.487 68.465 68.868 0.140 0.000 0.992 44 T HN 0.060 nan 8.240 nan 0.000 0.547 45 D N 2.191 122.796 120.400 0.342 0.000 2.277 45 D HA 0.243 4.884 4.640 0.002 0.000 0.249 45 D C -1.591 174.868 176.300 0.266 0.000 1.134 45 D CA -2.661 51.513 54.000 0.290 0.000 0.863 45 D CB 1.972 42.943 40.800 0.285 0.000 1.143 45 D HN -0.015 nan 8.370 nan 0.000 0.458 46 P HA -0.096 nan 4.420 nan 0.000 0.217 46 P C 1.226 178.450 177.300 -0.127 0.000 1.150 46 P CA 0.830 63.664 63.100 -0.443 0.000 0.832 46 P CB 0.172 31.580 31.700 -0.487 0.000 0.787 47 S N -1.631 114.013 115.700 -0.093 0.000 2.462 47 S HA -0.179 4.292 4.470 0.002 0.000 0.243 47 S C 1.199 175.710 174.600 -0.148 0.000 1.003 47 S CA 1.142 59.261 58.200 -0.135 0.000 0.970 47 S CB -1.106 61.959 63.200 -0.225 0.000 0.762 47 S HN 0.239 nan 8.310 nan 0.000 0.510 48 Y N 1.362 121.724 120.300 0.104 0.000 2.466 48 Y HA 0.338 4.889 4.550 0.002 0.000 0.272 48 Y C 1.364 177.334 175.900 0.116 0.000 1.169 48 Y CA -0.819 57.342 58.100 0.101 0.000 1.285 48 Y CB -0.434 38.076 38.460 0.084 0.000 1.078 48 Y HN 0.049 nan 8.280 nan 0.000 0.523 49 S N 0.831 116.672 115.700 0.235 0.000 2.573 49 S HA -0.026 4.445 4.470 0.002 0.000 0.297 49 S C 0.903 175.619 174.600 0.193 0.000 1.280 49 S CA 0.070 58.400 58.200 0.217 0.000 1.061 49 S CB 0.141 63.445 63.200 0.173 0.000 0.812 49 S HN 0.540 nan 8.310 nan 0.000 0.500 50 R N 0.566 121.175 120.500 0.181 0.000 3.862 50 R HA -0.158 4.183 4.340 0.002 0.000 0.470 50 R C 0.024 176.398 176.300 0.124 0.000 0.879 50 R CA 1.629 57.837 56.100 0.180 0.000 1.508 50 R CB -2.110 28.341 30.300 0.251 0.000 2.170 50 R HN 0.820 nan 8.270 nan 0.000 0.496 51 Q N 0.155 120.034 119.800 0.132 0.000 2.227 51 Q HA 0.550 4.891 4.340 0.002 0.000 0.245 51 Q C 0.100 176.107 176.000 0.012 0.000 0.926 51 Q CA -0.445 55.408 55.803 0.083 0.000 0.895 51 Q CB 1.163 29.998 28.738 0.162 0.000 1.230 51 Q HN 0.134 nan 8.270 nan 0.000 0.450 52 I N 2.684 123.224 120.570 -0.050 0.000 2.312 52 I HA 0.194 4.365 4.170 0.002 0.000 0.290 52 I C -0.640 175.407 176.117 -0.117 0.000 1.008 52 I CA -0.612 60.635 61.300 -0.088 0.000 1.226 52 I CB 1.205 39.137 38.000 -0.113 0.000 1.371 52 I HN 0.294 nan 8.210 nan 0.000 0.468 53 V N 6.047 125.875 119.914 -0.144 0.000 2.461 53 V HA 0.254 4.375 4.120 0.002 0.000 0.275 53 V C 0.361 176.359 176.094 -0.159 0.000 1.047 53 V CA -0.138 62.038 62.300 -0.207 0.000 0.955 53 V CB 1.308 32.941 31.823 -0.317 0.000 0.988 53 V HN 0.713 nan 8.190 nan 0.000 0.471 54 T N 6.764 121.236 114.554 -0.136 0.000 2.786 54 T HA 0.631 4.982 4.350 0.002 0.000 0.283 54 T C -0.429 174.247 174.700 -0.041 0.000 0.992 54 T CA -0.353 61.688 62.100 -0.098 0.000 0.954 54 T CB 0.976 69.786 68.868 -0.096 0.000 0.934 54 T HN 0.347 nan 8.240 nan 0.000 0.440 55 L N 3.152 124.345 121.223 -0.049 0.000 2.296 55 L HA 0.351 4.692 4.340 0.002 0.000 0.286 55 L C 2.033 178.899 176.870 -0.007 0.000 1.023 55 L CA -0.774 54.069 54.840 0.005 0.000 0.812 55 L CB 1.481 43.545 42.059 0.010 0.000 1.223 55 L HN 0.832 nan 8.230 nan 0.000 0.421 56 T N -0.125 114.454 114.554 0.043 0.000 2.674 56 T HA -0.230 4.121 4.350 0.002 0.000 0.265 56 T C 0.780 175.484 174.700 0.006 0.000 1.039 56 T CA 0.730 62.829 62.100 -0.002 0.000 1.150 56 T CB -0.388 68.483 68.868 0.004 0.000 0.864 56 T HN 0.330 nan 8.240 nan 0.000 0.427 57 Y N 5.452 125.741 120.300 -0.019 0.000 2.804 57 Y HA 0.156 4.706 4.550 0.001 0.000 0.338 57 Y C -1.505 174.354 175.900 -0.069 0.000 1.252 57 Y CA -2.668 55.419 58.100 -0.022 0.000 1.576 57 Y CB 0.531 39.007 38.460 0.026 0.000 1.223 57 Y HN 0.082 nan 8.280 nan 0.000 0.536 58 P HA -0.195 nan 4.420 nan 0.000 0.215 58 P C -0.253 176.613 177.300 -0.723 0.000 1.153 58 P CA 1.668 64.326 63.100 -0.737 0.000 0.853 58 P CB 0.147 31.368 31.700 -0.798 0.000 0.788 59 H N 0.260 118.924 119.070 -0.675 0.000 2.741 59 H HA 0.262 4.819 4.556 0.001 0.000 0.282 59 H C 0.226 175.515 175.328 -0.066 0.000 1.122 59 H CA -0.373 55.532 56.048 -0.239 0.000 1.293 59 H CB 0.205 29.923 29.762 -0.073 0.000 1.415 59 H HN 0.072 nan 8.280 nan 0.000 0.472 60 I N 1.269 121.798 120.570 -0.069 0.000 2.362 60 I HA 0.235 4.406 4.170 0.002 0.000 0.289 60 I C 1.092 176.906 176.117 -0.504 0.000 0.994 60 I CA -0.184 60.943 61.300 -0.287 0.000 1.158 60 I CB 1.558 39.385 38.000 -0.288 0.000 1.315 60 I HN 0.836 nan 8.210 nan 0.000 0.451 61 G N 5.006 113.229 108.800 -0.960 0.000 2.135 61 G HA2 -0.228 3.733 3.960 0.002 0.000 0.183 61 G HA3 -0.228 3.733 3.960 0.002 0.000 0.183 61 G C 0.627 175.489 174.900 -0.064 0.000 1.004 61 G CA -0.310 44.397 45.100 -0.655 0.000 0.677 61 G HN 0.554 nan 8.290 nan 0.000 0.512 62 N N 0.019 118.758 118.700 0.065 0.000 2.223 62 N HA -0.060 4.681 4.740 0.002 0.000 0.185 62 N C 2.305 177.886 175.510 0.118 0.000 1.016 62 N CA 1.961 55.069 53.050 0.096 0.000 0.863 62 N CB -0.094 38.468 38.487 0.125 0.000 0.983 62 N HN 1.092 nan 8.380 nan 0.000 0.429 63 V N -3.558 116.480 119.914 0.206 0.000 3.376 63 V HA 0.540 4.661 4.120 0.002 0.000 0.313 63 V C 1.211 177.346 176.094 0.069 0.000 1.393 63 V CA 0.015 62.372 62.300 0.095 0.000 1.125 63 V CB -0.410 31.424 31.823 0.018 0.000 1.037 63 V HN 0.272 nan 8.190 nan 0.000 0.440 64 G N 1.729 110.613 108.800 0.141 0.000 2.574 64 G HA2 -0.182 3.779 3.960 0.002 0.000 0.286 64 G HA3 -0.182 3.779 3.960 0.002 0.000 0.286 64 G C 0.191 175.108 174.900 0.029 0.000 1.212 64 G CA 1.071 46.218 45.100 0.078 0.000 0.979 64 G HN 1.820 nan 8.290 nan 0.000 0.557 65 T N -2.115 112.391 114.554 -0.080 0.000 2.843 65 T HA 0.689 5.040 4.350 0.002 0.000 0.302 65 T C -0.761 173.850 174.700 -0.147 0.000 1.232 65 T CA 0.199 62.169 62.100 -0.217 0.000 1.009 65 T CB 2.179 70.760 68.868 -0.478 0.000 1.254 65 T HN 2.378 nan 8.240 nan 0.000 0.504 66 N N -0.902 117.697 118.700 -0.167 0.000 2.636 66 N HA 0.338 5.079 4.740 0.002 0.000 0.261 66 N C -0.357 175.126 175.510 -0.045 0.000 1.195 66 N CA -0.758 52.244 53.050 -0.080 0.000 0.902 66 N CB 1.051 39.477 38.487 -0.102 0.000 1.627 66 N HN 0.364 nan 8.380 nan 0.000 0.491 67 D N 0.910 121.329 120.400 0.031 0.000 2.104 67 D HA -0.155 4.486 4.640 0.002 0.000 0.194 67 D C 1.795 178.120 176.300 0.041 0.000 0.994 67 D CA 2.163 56.205 54.000 0.070 0.000 0.830 67 D CB -0.600 40.256 40.800 0.094 0.000 0.959 67 D HN 0.739 nan 8.370 nan 0.000 0.452 68 A N 0.726 123.560 122.820 0.023 0.000 2.131 68 A HA -0.160 4.161 4.320 0.002 0.000 0.220 68 A C 1.050 178.575 177.584 -0.100 0.000 1.158 68 A CA 1.285 53.327 52.037 0.009 0.000 0.665 68 A CB -0.123 18.921 19.000 0.073 0.000 0.795 68 A HN 0.029 nan 8.150 nan 0.000 0.460 69 D N 0.266 120.587 120.400 -0.132 0.000 2.427 69 D HA 0.137 4.778 4.640 0.002 0.000 0.224 69 D C -0.292 175.952 176.300 -0.094 0.000 1.157 69 D CA 0.092 53.986 54.000 -0.176 0.000 0.828 69 D CB 0.162 40.798 40.800 -0.273 0.000 0.974 69 D HN 0.568 nan 8.370 nan 0.000 0.498 70 E N 0.840 121.035 120.200 -0.008 0.000 2.134 70 E HA 0.133 4.484 4.350 0.002 0.000 0.278 70 E C 0.637 177.289 176.600 0.087 0.000 0.959 70 E CA -0.311 56.123 56.400 0.056 0.000 0.783 70 E CB 1.690 31.461 29.700 0.118 0.000 1.095 70 E HN -0.090 nan 8.360 nan 0.000 0.399 71 E N 0.951 121.209 120.200 0.096 0.000 2.478 71 E HA 0.002 4.353 4.350 0.002 0.000 0.194 71 E C 0.290 176.981 176.600 0.152 0.000 1.045 71 E CA 0.288 56.753 56.400 0.108 0.000 0.868 71 E CB 0.490 30.246 29.700 0.094 0.000 0.885 71 E HN 0.455 nan 8.360 nan 0.000 0.505 72 S N -1.538 114.277 115.700 0.193 0.000 2.596 72 S HA 0.171 4.642 4.470 0.002 0.000 0.270 72 S C 0.814 175.547 174.600 0.222 0.000 1.155 72 S CA -0.032 58.316 58.200 0.246 0.000 0.827 72 S CB 1.311 64.741 63.200 0.384 0.000 1.130 72 S HN -0.064 nan 8.310 nan 0.000 0.467 73 S N 0.197 116.030 115.700 0.222 0.000 2.493 73 S HA 0.026 4.497 4.470 0.002 0.000 0.243 73 S C 0.546 175.225 174.600 0.131 0.000 0.991 73 S CA 1.081 59.380 58.200 0.165 0.000 0.957 73 S CB -1.064 62.220 63.200 0.140 0.000 0.756 73 S HN 1.159 nan 8.310 nan 0.000 0.521 74 Q N -1.708 118.140 119.800 0.080 0.000 2.702 74 Q HA 0.521 4.862 4.340 0.002 0.000 0.289 74 Q C -1.699 174.188 176.000 -0.188 0.000 0.923 74 Q CA -1.144 54.660 55.803 0.002 0.000 0.787 74 Q CB 1.271 29.958 28.738 -0.086 0.000 1.476 74 Q HN -0.063 nan 8.270 nan 0.000 0.402 75 V N 3.325 123.202 119.914 -0.062 0.000 2.377 75 V HA -0.008 4.113 4.120 0.002 0.000 0.254 75 V C 0.848 176.859 176.094 -0.138 0.000 1.060 75 V CA 0.210 62.466 62.300 -0.073 0.000 1.068 75 V CB -0.715 31.088 31.823 -0.033 0.000 1.113 75 V HN 0.738 nan 8.190 nan 0.000 0.484 76 H N 2.915 122.066 119.070 0.135 0.000 2.462 76 H HA 0.137 4.694 4.556 0.002 0.000 0.292 76 H C 1.472 176.883 175.328 0.139 0.000 1.049 76 H CA 0.844 56.975 56.048 0.139 0.000 1.334 76 H CB 0.280 30.133 29.762 0.153 0.000 1.404 76 H HN 0.665 nan 8.280 nan 0.000 0.544 77 A N 1.272 124.219 122.820 0.212 0.000 2.462 77 A HA 0.016 4.337 4.320 0.002 0.000 0.243 77 A C 1.514 179.146 177.584 0.080 0.000 1.076 77 A CA -0.191 51.931 52.037 0.142 0.000 0.773 77 A CB 0.684 19.707 19.000 0.039 0.000 1.010 77 A HN 0.209 nan 8.150 nan 0.000 0.493 78 Q N 1.053 120.887 119.800 0.058 0.000 2.046 78 Q HA 0.165 4.506 4.340 0.002 0.000 0.200 78 Q C 0.855 176.848 176.000 -0.010 0.000 0.975 78 Q CA 2.011 57.827 55.803 0.022 0.000 0.836 78 Q CB -0.131 28.605 28.738 -0.004 0.000 0.896 78 Q HN 1.012 nan 8.270 nan 0.000 0.428 79 G N -1.233 107.547 108.800 -0.034 0.000 2.695 79 G HA2 0.532 4.493 3.960 0.002 0.000 0.290 79 G HA3 0.532 4.493 3.960 0.002 0.000 0.290 79 G C -2.152 172.711 174.900 -0.062 0.000 1.410 79 G CA -0.600 44.472 45.100 -0.048 0.000 0.844 79 G HN 0.118 nan 8.290 nan 0.000 0.478 80 L N 0.597 121.782 121.223 -0.063 0.000 2.385 80 L HA 0.796 5.137 4.340 0.002 0.000 0.273 80 L C -1.004 175.811 176.870 -0.092 0.000 0.990 80 L CA -0.814 53.980 54.840 -0.077 0.000 0.821 80 L CB 2.183 44.209 42.059 -0.055 0.000 1.279 80 L HN 0.338 nan 8.230 nan 0.000 0.412 81 V N 6.673 126.518 119.914 -0.115 0.000 2.407 81 V HA 0.589 4.710 4.120 0.002 0.000 0.291 81 V C -0.079 175.934 176.094 -0.135 0.000 1.018 81 V CA -0.380 61.839 62.300 -0.136 0.000 0.842 81 V CB 1.361 33.077 31.823 -0.178 0.000 0.996 81 V HN 0.770 nan 8.190 nan 0.000 0.426 82 I N 1.960 122.453 120.570 -0.129 0.000 3.174 82 I HA 0.719 4.890 4.170 0.002 0.000 0.313 82 I C 0.601 176.635 176.117 -0.139 0.000 1.155 82 I CA -0.994 60.224 61.300 -0.135 0.000 0.977 82 I CB 2.476 40.394 38.000 -0.135 0.000 1.248 82 I HN 0.415 nan 8.210 nan 0.000 0.453 83 R N 1.751 122.151 120.500 -0.167 0.000 2.064 83 R HA 0.245 4.586 4.340 0.002 0.000 0.221 83 R C -0.390 175.808 176.300 -0.169 0.000 1.136 83 R CA 1.561 57.556 56.100 -0.175 0.000 0.980 83 R CB -0.130 30.028 30.300 -0.236 0.000 0.876 83 R HN 0.893 nan 8.270 nan 0.000 0.437 84 D N -0.954 119.326 120.400 -0.201 0.000 2.934 84 D HA 0.285 4.926 4.640 0.002 0.000 0.230 84 D C -1.891 174.374 176.300 -0.057 0.000 1.204 84 D CA -0.655 53.269 54.000 -0.127 0.000 0.873 84 D CB 1.347 42.048 40.800 -0.165 0.000 1.645 84 D HN 0.044 nan 8.370 nan 0.000 0.502 85 L N 4.993 126.199 121.223 -0.028 0.000 2.280 85 L HA 0.610 4.951 4.340 0.002 0.000 0.287 85 L C -2.325 174.549 176.870 0.007 0.000 1.023 85 L CA -1.664 53.157 54.840 -0.032 0.000 0.819 85 L CB 1.049 43.080 42.059 -0.046 0.000 1.212 85 L HN 0.296 nan 8.230 nan 0.000 0.420 86 P HA -0.013 nan 4.420 nan 0.000 0.267 86 P C 0.713 178.006 177.300 -0.010 0.000 1.200 86 P CA -0.322 62.777 63.100 -0.001 0.000 0.772 86 P CB 0.687 32.366 31.700 -0.034 0.000 0.855 87 L N 2.147 123.363 121.223 -0.013 0.000 2.043 87 L HA -0.072 4.269 4.340 0.002 0.000 0.212 87 L C 1.429 178.297 176.870 -0.004 0.000 1.075 87 L CA 1.752 56.588 54.840 -0.007 0.000 0.752 87 L CB -1.083 40.972 42.059 -0.007 0.000 0.891 87 L HN 0.528 nan 8.230 nan 0.000 0.432 88 I N -5.393 115.173 120.570 -0.008 0.000 3.174 88 I HA 0.755 4.926 4.170 0.002 0.000 0.313 88 I C -0.603 175.516 176.117 0.003 0.000 1.155 88 I CA -1.257 60.044 61.300 0.002 0.000 0.977 88 I CB 1.972 39.976 38.000 0.006 0.000 1.248 88 I HN -0.235 nan 8.210 nan 0.000 0.453 89 A N 1.664 124.493 122.820 0.015 0.000 2.312 89 A HA 0.761 5.082 4.320 0.002 0.000 0.328 89 A C -0.267 177.333 177.584 0.027 0.000 1.158 89 A CA -0.522 51.531 52.037 0.026 0.000 0.821 89 A CB 1.248 20.267 19.000 0.032 0.000 1.170 89 A HN 0.683 nan 8.150 nan 0.000 0.490 90 S N 1.945 117.665 115.700 0.034 0.000 2.383 90 S HA 0.454 4.925 4.470 0.002 0.000 0.196 90 S C -1.203 173.430 174.600 0.055 0.000 1.364 90 S CA -0.664 57.561 58.200 0.042 0.000 1.212 90 S CB -0.298 62.924 63.200 0.037 0.000 1.171 90 S HN 0.793 nan 8.310 nan 0.000 0.456 91 N N 2.528 121.257 118.700 0.049 0.000 2.452 91 N HA 0.162 4.903 4.740 0.002 0.000 0.277 91 N C 0.409 175.926 175.510 0.013 0.000 1.078 91 N CA -0.573 52.502 53.050 0.042 0.000 0.947 91 N CB 0.967 39.438 38.487 -0.027 0.000 1.655 91 N HN 0.450 nan 8.380 nan 0.000 0.490 92 F N 2.951 122.924 119.950 0.038 0.000 2.408 92 F HA 0.126 4.654 4.527 0.001 0.000 0.300 92 F C 1.487 177.319 175.800 0.053 0.000 1.090 92 F CA 0.636 58.662 58.000 0.044 0.000 1.427 92 F CB 0.055 39.083 39.000 0.045 0.000 1.070 92 F HN 0.315 nan 8.300 nan 0.000 0.549 93 R N 0.415 120.350 120.500 -0.942 0.000 2.276 93 R HA 0.028 4.369 4.340 0.002 0.000 0.196 93 R C 0.340 176.476 176.300 -0.273 0.000 0.961 93 R CA 0.112 55.810 56.100 -0.671 0.000 1.024 93 R CB -0.568 29.314 30.300 -0.696 0.000 0.940 93 R HN 0.227 nan 8.270 nan 0.000 0.480 94 N N 1.298 119.884 118.700 -0.191 0.000 2.412 94 N HA -0.080 4.661 4.740 0.002 0.000 0.254 94 N C 0.765 176.250 175.510 -0.041 0.000 1.232 94 N CA 0.773 53.768 53.050 -0.091 0.000 0.880 94 N CB 1.009 39.471 38.487 -0.042 0.000 1.076 94 N HN 0.105 nan 8.380 nan 0.000 0.458 95 T N -0.305 114.239 114.554 -0.017 0.000 2.969 95 T HA 0.242 4.593 4.350 0.002 0.000 0.258 95 T C 0.060 174.789 174.700 0.050 0.000 0.962 95 T CA -0.352 61.761 62.100 0.021 0.000 0.903 95 T CB -0.023 68.864 68.868 0.032 0.000 1.177 95 T HN 0.585 nan 8.240 nan 0.000 0.511 96 E N 1.992 122.224 120.200 0.053 0.000 2.481 96 E HA 0.191 4.542 4.350 0.002 0.000 0.301 96 E C -1.547 175.101 176.600 0.081 0.000 0.948 96 E CA -0.719 55.734 56.400 0.090 0.000 0.804 96 E CB 1.460 31.261 29.700 0.168 0.000 1.265 96 E HN 0.446 nan 8.360 nan 0.000 0.406 97 D N 3.615 124.059 120.400 0.074 0.000 2.390 97 D HA -0.097 4.544 4.640 0.002 0.000 0.236 97 D C 1.109 177.461 176.300 0.087 0.000 1.189 97 D CA -0.356 53.681 54.000 0.062 0.000 0.887 97 D CB 1.209 42.036 40.800 0.045 0.000 1.198 97 D HN 0.403 nan 8.370 nan 0.000 0.444 98 L N 1.870 123.123 121.223 0.050 0.000 2.046 98 L HA -0.189 4.152 4.340 0.002 0.000 0.208 98 L C 2.595 179.520 176.870 0.093 0.000 1.077 98 L CA 1.881 56.752 54.840 0.051 0.000 0.747 98 L CB -1.091 40.931 42.059 -0.061 0.000 0.896 98 L HN 0.626 nan 8.230 nan 0.000 0.432 99 S N -1.371 114.362 115.700 0.056 0.000 2.353 99 S HA -0.216 4.255 4.470 0.002 0.000 0.222 99 S C 2.145 176.797 174.600 0.087 0.000 1.035 99 S CA 1.685 59.918 58.200 0.054 0.000 1.025 99 S CB -0.426 62.792 63.200 0.030 0.000 0.902 99 S HN 0.642 nan 8.310 nan 0.000 0.440 100 S N -0.058 115.699 115.700 0.095 0.000 2.372 100 S HA -0.180 4.291 4.470 0.002 0.000 0.227 100 S C 1.569 176.255 174.600 0.144 0.000 1.044 100 S CA 1.831 60.092 58.200 0.102 0.000 1.050 100 S CB -0.719 62.538 63.200 0.095 0.000 0.901 100 S HN 0.705 nan 8.310 nan 0.000 0.447 101 Y N 2.001 122.338 120.300 0.063 0.000 2.128 101 Y HA -0.146 4.405 4.550 0.002 0.000 0.284 101 Y C 1.984 177.957 175.900 0.121 0.000 1.154 101 Y CA 1.411 59.573 58.100 0.102 0.000 1.149 101 Y CB -0.407 38.085 38.460 0.054 0.000 0.976 101 Y HN 0.153 nan 8.280 nan 0.000 0.505 102 L N -0.018 121.337 121.223 0.221 0.000 2.012 102 L HA -0.291 4.050 4.340 0.002 0.000 0.210 102 L C 2.465 179.369 176.870 0.056 0.000 1.073 102 L CA 1.934 56.848 54.840 0.124 0.000 0.748 102 L CB -0.585 41.532 42.059 0.095 0.000 0.891 102 L HN 0.160 nan 8.230 nan 0.000 0.431 103 K N -0.156 120.272 120.400 0.046 0.000 2.002 103 K HA -0.231 4.090 4.320 0.002 0.000 0.209 103 K C 2.179 178.771 176.600 -0.015 0.000 1.048 103 K CA 1.635 57.932 56.287 0.016 0.000 0.930 103 K CB -0.300 32.211 32.500 0.018 0.000 0.714 103 K HN 0.210 nan 8.250 nan 0.000 0.438 104 R N 0.896 121.382 120.500 -0.023 0.000 2.119 104 R HA -0.198 4.143 4.340 0.002 0.000 0.246 104 R C 1.498 177.679 176.300 -0.199 0.000 1.146 104 R CA 1.808 57.850 56.100 -0.096 0.000 0.962 104 R CB -0.346 29.900 30.300 -0.089 0.000 0.863 104 R HN 0.414 nan 8.270 nan 0.000 0.442 105 H N 0.280 119.196 119.070 -0.257 0.000 2.533 105 H HA 0.088 4.645 4.556 0.002 0.000 0.271 105 H C -0.004 175.249 175.328 -0.125 0.000 1.000 105 H CA 0.051 55.957 56.048 -0.237 0.000 1.149 105 H CB 0.093 29.649 29.762 -0.344 0.000 1.375 105 H HN 0.353 nan 8.280 nan 0.000 0.582 106 N N 1.116 119.804 118.700 -0.020 0.000 2.727 106 N HA -0.168 4.573 4.740 0.002 0.000 0.249 106 N C -0.611 174.904 175.510 0.008 0.000 1.048 106 N CA 0.474 53.516 53.050 -0.013 0.000 0.714 106 N CB -0.976 37.493 38.487 -0.030 0.000 0.959 106 N HN 0.304 nan 8.380 nan 0.000 0.544 107 I N 0.594 121.178 120.570 0.024 0.000 2.428 107 I HA 0.252 4.423 4.170 0.002 0.000 0.296 107 I C 0.963 177.086 176.117 0.010 0.000 0.985 107 I CA -0.769 60.544 61.300 0.023 0.000 1.260 107 I CB 1.467 39.489 38.000 0.037 0.000 1.389 107 I HN -0.228 nan 8.210 nan 0.000 0.484 108 V N 4.814 124.727 119.914 -0.001 0.000 2.368 108 V HA 0.704 4.824 4.120 0.002 0.000 0.266 108 V C 0.431 176.513 176.094 -0.021 0.000 1.045 108 V CA -0.475 61.818 62.300 -0.011 0.000 0.899 108 V CB 0.474 32.286 31.823 -0.017 0.000 1.006 108 V HN 0.890 nan 8.190 nan 0.000 0.470 109 A N 5.755 128.562 122.820 -0.021 0.000 2.475 109 A HA 0.913 5.234 4.320 0.002 0.000 0.301 109 A C -1.020 176.541 177.584 -0.037 0.000 1.059 109 A CA -0.613 51.405 52.037 -0.033 0.000 0.710 109 A CB 1.858 20.842 19.000 -0.026 0.000 1.288 109 A HN 0.815 nan 8.150 nan 0.000 0.408 110 I N 1.240 121.778 120.570 -0.053 0.000 2.533 110 I HA 0.705 4.876 4.170 0.002 0.000 0.290 110 I C -0.203 175.876 176.117 -0.063 0.000 1.056 110 I CA -0.536 60.734 61.300 -0.051 0.000 1.057 110 I CB 1.705 39.674 38.000 -0.051 0.000 1.240 110 I HN 0.903 nan 8.210 nan 0.000 0.423 111 A N 4.389 127.180 122.820 -0.049 0.000 2.387 111 A HA 0.741 5.062 4.320 0.002 0.000 0.303 111 A C -0.532 177.029 177.584 -0.039 0.000 1.145 111 A CA -0.210 51.792 52.037 -0.059 0.000 0.801 111 A CB 1.012 19.976 19.000 -0.060 0.000 1.342 111 A HN 0.797 nan 8.150 nan 0.000 0.440 112 D N -1.526 118.844 120.400 -0.049 0.000 2.956 112 D HA -0.139 4.502 4.640 0.002 0.000 0.223 112 D C -0.371 175.927 176.300 -0.003 0.000 1.102 112 D CA 1.698 55.680 54.000 -0.030 0.000 0.797 112 D CB -2.125 38.668 40.800 -0.011 0.000 1.094 112 D HN 0.919 nan 8.370 nan 0.000 0.438 113 I N -3.739 116.822 120.570 -0.015 0.000 2.846 113 I HA 0.518 4.689 4.170 0.002 0.000 0.307 113 I C 0.279 176.404 176.117 0.013 0.000 1.053 113 I CA -0.877 60.450 61.300 0.045 0.000 1.050 113 I CB 1.460 39.497 38.000 0.062 0.000 1.239 113 I HN -0.296 nan 8.210 nan 0.000 0.439 114 D N 3.064 123.526 120.400 0.103 0.000 2.598 114 D HA -0.022 4.619 4.640 0.002 0.000 0.231 114 D C 1.475 177.775 176.300 0.000 0.000 1.127 114 D CA 0.644 54.685 54.000 0.067 0.000 1.126 114 D CB 0.237 41.115 40.800 0.130 0.000 1.124 114 D HN 0.850 nan 8.370 nan 0.000 0.485 115 T N -0.442 114.048 114.554 -0.107 0.000 2.918 115 T HA -0.242 4.109 4.350 0.002 0.000 0.271 115 T C 1.859 176.459 174.700 -0.165 0.000 1.104 115 T CA 0.858 62.850 62.100 -0.179 0.000 1.114 115 T CB 0.062 68.825 68.868 -0.176 0.000 0.855 115 T HN 0.272 nan 8.240 nan 0.000 0.518 116 R N 1.100 121.530 120.500 -0.116 0.000 2.057 116 R HA 0.036 4.377 4.340 0.002 0.000 0.229 116 R C 2.634 178.869 176.300 -0.107 0.000 1.136 116 R CA 1.497 57.520 56.100 -0.128 0.000 0.952 116 R CB -0.254 29.987 30.300 -0.099 0.000 0.848 116 R HN 0.478 nan 8.270 nan 0.000 0.430 117 K N 0.364 120.753 120.400 -0.018 0.000 2.001 117 K HA -0.230 4.091 4.320 0.002 0.000 0.214 117 K C 2.070 178.713 176.600 0.072 0.000 1.050 117 K CA 1.963 58.285 56.287 0.059 0.000 0.934 117 K CB -0.397 32.224 32.500 0.201 0.000 0.718 117 K HN 0.136 nan 8.250 nan 0.000 0.443 118 L N 1.275 122.538 121.223 0.067 0.000 1.990 118 L HA -0.225 4.116 4.340 0.002 0.000 0.213 118 L C 2.069 178.859 176.870 -0.134 0.000 1.072 118 L CA 2.400 57.191 54.840 -0.081 0.000 0.755 118 L CB -1.057 40.649 42.059 -0.588 0.000 0.889 118 L HN 0.312 nan 8.230 nan 0.000 0.432 119 T N -0.362 114.037 114.554 -0.257 0.000 2.720 119 T HA -0.209 4.142 4.350 0.002 0.000 0.268 119 T C 1.986 176.398 174.700 -0.481 0.000 1.037 119 T CA 1.813 63.600 62.100 -0.521 0.000 1.144 119 T CB -0.292 68.147 68.868 -0.715 0.000 0.864 119 T HN 0.385 nan 8.240 nan 0.000 0.444 120 R N 0.077 120.402 120.500 -0.291 0.000 2.092 120 R HA 0.022 4.363 4.340 0.002 0.000 0.231 120 R C 2.346 178.586 176.300 -0.100 0.000 1.119 120 R CA 0.761 56.742 56.100 -0.198 0.000 0.970 120 R CB -0.499 29.723 30.300 -0.130 0.000 0.864 120 R HN 0.222 nan 8.270 nan 0.000 0.440 121 L N 1.251 122.446 121.223 -0.045 0.000 1.994 121 L HA -0.134 4.207 4.340 0.002 0.000 0.208 121 L C 1.950 178.842 176.870 0.036 0.000 1.071 121 L CA 1.673 56.527 54.840 0.022 0.000 0.745 121 L CB -0.604 41.508 42.059 0.088 0.000 0.892 121 L HN 0.098 nan 8.230 nan 0.000 0.431 122 L N -0.852 120.391 121.223 0.033 0.000 2.017 122 L HA -0.206 4.135 4.340 0.002 0.000 0.208 122 L C 2.751 179.687 176.870 0.110 0.000 1.073 122 L CA 1.637 56.544 54.840 0.111 0.000 0.745 122 L CB -0.899 41.286 42.059 0.211 0.000 0.894 122 L HN 0.290 nan 8.230 nan 0.000 0.432 123 R N 0.311 120.779 120.500 -0.055 0.000 2.096 123 R HA -0.195 4.146 4.340 0.002 0.000 0.240 123 R C 2.257 178.650 176.300 0.154 0.000 1.139 123 R CA 1.744 57.770 56.100 -0.124 0.000 0.952 123 R CB -0.062 30.060 30.300 -0.296 0.000 0.854 123 R HN 0.359 nan 8.270 nan 0.000 0.436 124 E N 0.504 120.748 120.200 0.073 0.000 2.028 124 E HA -0.135 4.216 4.350 0.002 0.000 0.190 124 E C 1.943 178.606 176.600 0.105 0.000 0.984 124 E CA 1.366 57.816 56.400 0.084 0.000 0.800 124 E CB -0.037 29.685 29.700 0.038 0.000 0.758 124 E HN 0.223 nan 8.360 nan 0.000 0.448 125 K N -0.529 119.929 120.400 0.098 0.000 2.361 125 K HA 0.158 4.479 4.320 0.002 0.000 0.196 125 K C 0.483 177.154 176.600 0.118 0.000 1.039 125 K CA 0.593 56.936 56.287 0.093 0.000 1.001 125 K CB 0.705 33.250 32.500 0.074 0.000 0.795 125 K HN 0.264 nan 8.250 nan 0.000 0.495 126 G N -0.045 108.859 108.800 0.174 0.000 2.612 126 G HA2 0.027 3.988 3.960 0.002 0.000 0.686 126 G HA3 0.027 3.988 3.960 0.002 0.000 0.686 126 G C -0.654 174.345 174.900 0.164 0.000 1.274 126 G CA -0.847 44.368 45.100 0.192 0.000 0.849 126 G HN 0.288 nan 8.290 nan 0.000 0.595 127 A N 0.213 123.124 122.820 0.153 0.000 2.531 127 A HA 0.552 4.872 4.320 0.002 0.000 0.236 127 A C 0.611 178.247 177.584 0.087 0.000 1.062 127 A CA 1.494 53.600 52.037 0.115 0.000 0.760 127 A CB 0.450 19.500 19.000 0.082 0.000 0.995 127 A HN 1.024 nan 8.150 nan 0.000 0.501 128 Q N 0.702 120.549 119.800 0.077 0.000 2.389 128 Q HA 0.284 4.625 4.340 0.002 0.000 0.277 128 Q C -1.062 174.969 176.000 0.053 0.000 1.082 128 Q CA -0.943 54.902 55.803 0.071 0.000 0.810 128 Q CB 1.695 30.475 28.738 0.069 0.000 1.374 128 Q HN 0.890 nan 8.270 nan 0.000 0.422 129 N N 0.222 118.963 118.700 0.068 0.000 2.513 129 N HA 0.597 5.338 4.740 0.002 0.000 0.274 129 N C -0.429 175.066 175.510 -0.026 0.000 1.189 129 N CA 0.095 53.158 53.050 0.022 0.000 0.975 129 N CB 1.533 40.110 38.487 0.150 0.000 1.157 129 N HN 0.720 nan 8.380 nan 0.000 0.465 130 G N -1.254 107.477 108.800 -0.115 0.000 2.682 130 G HA2 0.502 4.463 3.960 0.002 0.000 0.290 130 G HA3 0.502 4.463 3.960 0.002 0.000 0.290 130 G C -1.626 173.189 174.900 -0.141 0.000 1.425 130 G CA -0.481 44.570 45.100 -0.082 0.000 0.807 130 G HN 0.710 nan 8.290 nan 0.000 0.482 131 C N 0.567 119.815 119.300 -0.087 0.000 2.535 131 C HA 0.839 5.300 4.460 0.002 0.000 0.319 131 C C -0.519 174.434 174.990 -0.062 0.000 1.171 131 C CA -0.799 58.166 59.018 -0.088 0.000 1.394 131 C CB -0.292 27.410 27.740 -0.064 0.000 1.990 131 C HN 0.654 nan 8.230 nan 0.000 0.466 132 I N 5.092 125.622 120.570 -0.067 0.000 2.437 132 I HA 0.558 4.729 4.170 0.002 0.000 0.298 132 I C -0.236 175.855 176.117 -0.044 0.000 0.984 132 I CA -0.521 60.746 61.300 -0.056 0.000 1.214 132 I CB 1.588 39.553 38.000 -0.059 0.000 1.365 132 I HN 0.558 nan 8.210 nan 0.000 0.469 133 I N 4.990 125.535 120.570 -0.041 0.000 2.447 133 I HA 0.560 4.731 4.170 0.002 0.000 0.287 133 I C -0.406 175.696 176.117 -0.025 0.000 1.023 133 I CA -0.436 60.847 61.300 -0.029 0.000 1.083 133 I CB 1.867 39.852 38.000 -0.025 0.000 1.245 133 I HN 0.600 nan 8.210 nan 0.000 0.434 134 A N 4.711 127.520 122.820 -0.017 0.000 2.330 134 A HA 0.993 5.314 4.320 0.002 0.000 0.313 134 A C -0.094 177.486 177.584 -0.005 0.000 1.124 134 A CA -0.274 51.756 52.037 -0.012 0.000 0.774 134 A CB 1.416 20.409 19.000 -0.012 0.000 1.198 134 A HN 0.920 nan 8.150 nan 0.000 0.465 135 G N 0.210 109.010 108.800 -0.001 0.000 2.325 135 G HA2 0.327 4.288 3.960 0.002 0.000 0.295 135 G HA3 0.327 4.288 3.960 0.002 0.000 0.295 135 G C -0.185 174.719 174.900 0.005 0.000 1.274 135 G CA 0.027 45.128 45.100 0.002 0.000 0.857 135 G HN 0.379 nan 8.290 nan 0.000 0.499 136 D N -0.231 120.173 120.400 0.006 0.000 2.097 136 D HA -0.061 4.580 4.640 0.002 0.000 0.195 136 D C 0.523 176.830 176.300 0.011 0.000 0.989 136 D CA 1.328 55.333 54.000 0.008 0.000 0.827 136 D CB 0.223 41.027 40.800 0.006 0.000 0.966 136 D HN 0.291 nan 8.370 nan 0.000 0.456 137 N N 0.292 118.999 118.700 0.012 0.000 2.697 137 N HA 0.157 4.898 4.740 0.002 0.000 0.253 137 N C -2.700 172.819 175.510 0.015 0.000 1.604 137 N CA -0.739 52.321 53.050 0.016 0.000 0.772 137 N CB 1.822 40.317 38.487 0.014 0.000 1.267 137 N HN -0.069 nan 8.380 nan 0.000 0.510 138 P HA -0.079 nan 4.420 nan 0.000 0.263 138 P C -0.592 176.714 177.300 0.009 0.000 1.162 138 P CA 0.355 63.459 63.100 0.006 0.000 0.758 138 P CB 0.538 32.235 31.700 -0.005 0.000 0.773 139 D N 1.873 122.275 120.400 0.004 0.000 2.317 139 D HA 0.383 5.024 4.640 0.002 0.000 0.234 139 D C 1.118 177.419 176.300 0.002 0.000 1.112 139 D CA -0.503 53.501 54.000 0.008 0.000 0.840 139 D CB 1.080 41.886 40.800 0.009 0.000 1.078 139 D HN 0.267 nan 8.370 nan 0.000 0.486 140 A N 4.202 127.027 122.820 0.009 0.000 1.883 140 A HA -0.060 4.261 4.320 0.002 0.000 0.217 140 A C 2.133 179.719 177.584 0.004 0.000 1.186 140 A CA 2.003 54.042 52.037 0.003 0.000 0.624 140 A CB -0.993 18.021 19.000 0.024 0.000 0.822 140 A HN 0.702 nan 8.150 nan 0.000 0.444 141 A N -0.807 122.018 122.820 0.010 0.000 1.902 141 A HA -0.005 4.316 4.320 0.002 0.000 0.217 141 A C 2.137 179.728 177.584 0.011 0.000 1.181 141 A CA 1.727 53.771 52.037 0.011 0.000 0.623 141 A CB -0.657 18.350 19.000 0.012 0.000 0.818 141 A HN 0.627 nan 8.150 nan 0.000 0.443 142 L N -0.025 121.204 121.223 0.010 0.000 1.989 142 L HA -0.136 4.205 4.340 0.002 0.000 0.211 142 L C 2.760 179.636 176.870 0.010 0.000 1.071 142 L CA 2.290 57.137 54.840 0.011 0.000 0.749 142 L CB -0.997 41.067 42.059 0.009 0.000 0.890 142 L HN 0.382 nan 8.230 nan 0.000 0.431 143 A N -0.736 122.085 122.820 0.001 0.000 1.903 143 A HA -0.272 4.049 4.320 0.002 0.000 0.219 143 A C 2.257 179.842 177.584 0.003 0.000 1.191 143 A CA 2.264 54.297 52.037 -0.006 0.000 0.638 143 A CB -1.161 17.827 19.000 -0.019 0.000 0.823 143 A HN 0.489 nan 8.150 nan 0.000 0.451 144 L N -0.139 121.088 121.223 0.007 0.000 2.093 144 L HA -0.101 4.240 4.340 0.002 0.000 0.208 144 L C 2.137 179.022 176.870 0.025 0.000 1.085 144 L CA 2.412 57.261 54.840 0.015 0.000 0.755 144 L CB -0.861 41.206 42.059 0.014 0.000 0.904 144 L HN 0.600 nan 8.230 nan 0.000 0.435 145 E N -0.335 119.879 120.200 0.024 0.000 2.007 145 E HA -0.261 4.090 4.350 0.002 0.000 0.194 145 E C 2.077 178.704 176.600 0.045 0.000 0.999 145 E CA 1.609 58.028 56.400 0.032 0.000 0.811 145 E CB -0.037 29.679 29.700 0.027 0.000 0.762 145 E HN 0.484 nan 8.360 nan 0.000 0.450 146 K N 0.116 120.540 120.400 0.040 0.000 2.173 146 K HA -0.214 4.107 4.320 0.002 0.000 0.207 146 K C 2.106 178.746 176.600 0.067 0.000 1.046 146 K CA 1.124 57.443 56.287 0.052 0.000 0.929 146 K CB -0.225 32.291 32.500 0.027 0.000 0.720 146 K HN 0.126 nan 8.250 nan 0.000 0.453 147 A N 1.704 124.548 122.820 0.041 0.000 1.873 147 A HA -0.154 4.167 4.320 0.002 0.000 0.215 147 A C 2.142 179.783 177.584 0.096 0.000 1.186 147 A CA 1.314 53.374 52.037 0.040 0.000 0.616 147 A CB -0.308 18.706 19.000 0.023 0.000 0.823 147 A HN 0.212 nan 8.150 nan 0.000 0.442 148 R N -0.831 119.722 120.500 0.088 0.000 2.075 148 R HA 0.099 4.440 4.340 0.002 0.000 0.226 148 R C 2.305 178.671 176.300 0.110 0.000 1.114 148 R CA 0.923 57.077 56.100 0.091 0.000 0.972 148 R CB -0.364 29.973 30.300 0.060 0.000 0.869 148 R HN 0.459 nan 8.270 nan 0.000 0.437 149 A N 0.782 123.669 122.820 0.111 0.000 2.225 149 A HA -0.113 4.208 4.320 0.002 0.000 0.215 149 A C 0.570 178.240 177.584 0.144 0.000 1.164 149 A CA 0.311 52.410 52.037 0.103 0.000 0.710 149 A CB -0.575 18.479 19.000 0.089 0.000 0.780 149 A HN 0.274 nan 8.150 nan 0.000 0.473 150 F N 1.168 121.131 119.950 0.022 0.000 2.504 150 F HA 0.243 4.772 4.527 0.002 0.000 0.369 150 F C -0.856 174.960 175.800 0.026 0.000 1.082 150 F CA -1.788 56.227 58.000 0.025 0.000 1.216 150 F CB 1.040 40.056 39.000 0.027 0.000 1.108 150 F HN 0.051 nan 8.300 nan 0.000 0.554 151 P HA 0.084 nan 4.420 nan 0.000 0.216 151 P C 0.313 177.363 177.300 -0.417 0.000 1.153 151 P CA 1.381 64.249 63.100 -0.385 0.000 0.844 151 P CB -0.245 31.225 31.700 -0.383 0.000 0.787 152 G N -0.833 107.393 108.800 -0.956 0.000 2.733 152 G HA2 -0.192 3.769 3.960 0.002 0.000 0.686 152 G HA3 -0.192 3.769 3.960 0.002 0.000 0.686 152 G C 0.205 175.024 174.900 -0.133 0.000 1.373 152 G CA -0.388 44.508 45.100 -0.340 0.000 0.838 152 G HN 0.090 nan 8.290 nan 0.000 0.588 153 L N 1.452 122.741 121.223 0.110 0.000 1.963 153 L HA -0.094 4.247 4.340 0.002 0.000 0.220 153 L C 2.251 179.200 176.870 0.131 0.000 1.076 153 L CA 2.344 57.276 54.840 0.154 0.000 0.772 153 L CB -1.060 41.145 42.059 0.244 0.000 0.892 153 L HN 0.994 nan 8.230 nan 0.000 0.435 154 N N 0.921 119.722 118.700 0.168 0.000 2.236 154 N HA 0.002 4.743 4.740 0.002 0.000 0.274 154 N C 0.634 176.178 175.510 0.056 0.000 1.339 154 N CA 0.629 53.776 53.050 0.161 0.000 0.845 154 N CB -0.108 38.479 38.487 0.167 0.000 1.091 154 N HN 0.469 nan 8.380 nan 0.000 0.489 155 G N 1.888 110.707 108.800 0.031 0.000 2.546 155 G HA2 -0.225 3.736 3.960 0.002 0.000 0.285 155 G HA3 -0.225 3.736 3.960 0.002 0.000 0.285 155 G C -0.530 174.349 174.900 -0.035 0.000 1.105 155 G CA -0.040 45.048 45.100 -0.020 0.000 1.189 155 G HN 0.756 nan 8.290 nan 0.000 0.534 156 M N 0.504 120.079 119.600 -0.041 0.000 2.322 156 M HA 0.327 4.808 4.480 0.002 0.000 0.285 156 M C -1.700 174.568 176.300 -0.055 0.000 1.119 156 M CA -0.833 54.444 55.300 -0.038 0.000 0.953 156 M CB 1.905 34.497 32.600 -0.014 0.000 1.701 156 M HN 0.168 nan 8.290 nan 0.000 0.479 157 D N 4.246 124.619 120.400 -0.045 0.000 2.456 157 D HA 0.327 4.968 4.640 0.002 0.000 0.219 157 D C 0.179 176.468 176.300 -0.018 0.000 1.126 157 D CA 0.006 53.976 54.000 -0.049 0.000 0.890 157 D CB 0.674 41.448 40.800 -0.043 0.000 1.025 157 D HN 0.626 nan 8.370 nan 0.000 0.511 158 L N 2.788 124.000 121.223 -0.019 0.000 2.189 158 L HA 0.117 4.458 4.340 0.002 0.000 0.199 158 L C 2.499 179.384 176.870 0.024 0.000 1.074 158 L CA 0.530 55.380 54.840 0.017 0.000 0.783 158 L CB -0.519 41.559 42.059 0.031 0.000 0.955 158 L HN 0.407 nan 8.230 nan 0.000 0.460 159 A N 2.013 124.837 122.820 0.006 0.000 1.909 159 A HA -0.353 3.968 4.320 0.002 0.000 0.221 159 A C 2.216 179.850 177.584 0.084 0.000 1.223 159 A CA 2.957 55.027 52.037 0.054 0.000 0.658 159 A CB -0.811 18.205 19.000 0.028 0.000 0.831 159 A HN 0.584 nan 8.150 nan 0.000 0.462 160 K N -1.211 119.224 120.400 0.059 0.000 2.160 160 K HA -0.205 4.116 4.320 0.002 0.000 0.206 160 K C 1.391 178.029 176.600 0.062 0.000 1.047 160 K CA 1.693 58.017 56.287 0.061 0.000 0.930 160 K CB -0.269 32.248 32.500 0.029 0.000 0.720 160 K HN 0.368 nan 8.250 nan 0.000 0.450 161 E N 0.854 121.089 120.200 0.059 0.000 2.204 161 E HA -0.099 4.252 4.350 0.002 0.000 0.194 161 E C 2.119 178.773 176.600 0.090 0.000 0.989 161 E CA 1.511 57.953 56.400 0.071 0.000 0.824 161 E CB 0.147 29.892 29.700 0.076 0.000 0.756 161 E HN 0.521 nan 8.360 nan 0.000 0.477 162 V N -2.705 117.259 119.914 0.083 0.000 3.621 162 V HA 0.200 4.321 4.120 0.002 0.000 0.263 162 V C 1.268 177.418 176.094 0.093 0.000 1.272 162 V CA 0.146 62.495 62.300 0.082 0.000 1.080 162 V CB 0.264 32.080 31.823 -0.013 0.000 0.816 162 V HN -0.034 nan 8.190 nan 0.000 0.451 163 T N 1.747 116.361 114.554 0.101 0.000 2.856 163 T HA 0.204 4.555 4.350 0.002 0.000 0.306 163 T C 0.399 175.165 174.700 0.111 0.000 1.062 163 T CA 1.014 63.182 62.100 0.113 0.000 1.083 163 T CB 0.732 69.680 68.868 0.134 0.000 0.984 163 T HN 0.702 nan 8.240 nan 0.000 0.542 164 T N 2.342 116.977 114.554 0.135 0.000 2.919 164 T HA 0.467 4.818 4.350 0.002 0.000 0.302 164 T C 1.369 176.133 174.700 0.106 0.000 1.031 164 T CA -0.093 62.088 62.100 0.136 0.000 1.127 164 T CB 0.258 69.284 68.868 0.262 0.000 0.952 164 T HN 0.737 nan 8.240 nan 0.000 0.540 165 A N 4.653 127.516 122.820 0.071 0.000 1.834 165 A HA 0.033 4.354 4.320 0.002 0.000 0.216 165 A C 0.872 178.496 177.584 0.066 0.000 1.203 165 A CA 1.348 53.418 52.037 0.055 0.000 0.621 165 A CB -0.541 18.480 19.000 0.034 0.000 0.841 165 A HN 0.915 nan 8.150 nan 0.000 0.446 166 E N -1.363 118.884 120.200 0.078 0.000 2.259 166 E HA 0.651 5.002 4.350 0.002 0.000 0.257 166 E C -0.331 176.378 176.600 0.181 0.000 0.998 166 E CA -0.603 55.854 56.400 0.096 0.000 0.866 166 E CB 1.207 30.951 29.700 0.072 0.000 1.220 166 E HN 0.432 nan 8.360 nan 0.000 0.415 167 A N 0.688 123.604 122.820 0.159 0.000 2.304 167 A HA 0.554 4.875 4.320 0.002 0.000 0.271 167 A C -1.077 176.706 177.584 0.331 0.000 1.091 167 A CA -0.178 51.973 52.037 0.191 0.000 0.812 167 A CB -0.028 19.006 19.000 0.057 0.000 1.056 167 A HN 0.620 nan 8.150 nan 0.000 0.489 168 Y N -1.437 118.892 120.300 0.049 0.000 2.670 168 Y HA 0.717 5.268 4.550 0.002 0.000 0.334 168 Y C -0.334 175.618 175.900 0.087 0.000 1.185 168 Y CA -1.108 57.031 58.100 0.065 0.000 1.053 168 Y CB 0.737 39.242 38.460 0.076 0.000 1.298 168 Y HN 0.621 nan 8.280 nan 0.000 0.459 169 S N 2.031 117.821 115.700 0.150 0.000 2.489 169 S HA 0.482 4.953 4.470 0.002 0.000 0.291 169 S C -1.604 173.094 174.600 0.164 0.000 1.151 169 S CA -0.410 57.830 58.200 0.066 0.000 1.082 169 S CB 0.439 63.660 63.200 0.035 0.000 1.019 169 S HN 0.757 nan 8.310 nan 0.000 0.492 170 W N 4.951 126.222 121.300 -0.047 0.000 2.600 170 W HA 0.435 5.096 4.660 0.001 0.000 0.325 170 W C -0.313 176.198 176.519 -0.014 0.000 1.034 170 W CA -0.699 56.650 57.345 0.007 0.000 1.226 170 W CB 1.656 31.113 29.460 -0.006 0.000 1.379 170 W HN 0.812 nan 8.180 nan 0.000 0.466 171 T N 1.140 115.644 114.554 -0.084 0.000 3.460 171 T HA 0.148 4.499 4.350 0.002 0.000 0.304 171 T C -0.282 174.380 174.700 -0.063 0.000 0.991 171 T CA -0.233 61.869 62.100 0.004 0.000 0.975 171 T CB 0.132 68.979 68.868 -0.035 0.000 1.196 171 T HN 0.497 nan 8.240 nan 0.000 0.490 172 Q N 0.799 120.478 119.800 -0.201 0.000 2.256 172 Q HA 0.618 4.959 4.340 0.002 0.000 0.254 172 Q C 0.370 176.552 176.000 0.304 0.000 0.916 172 Q CA -0.549 55.221 55.803 -0.056 0.000 0.932 172 Q CB 1.255 29.773 28.738 -0.366 0.000 1.207 172 Q HN 0.610 nan 8.270 nan 0.000 0.426 173 G N 1.762 110.652 108.800 0.151 0.000 2.537 173 G HA2 0.283 4.244 3.960 0.002 0.000 0.297 173 G HA3 0.283 4.244 3.960 0.002 0.000 0.297 173 G C -0.478 174.514 174.900 0.154 0.000 1.310 173 G CA -0.473 44.706 45.100 0.132 0.000 1.027 173 G HN 0.608 nan 8.290 nan 0.000 0.505 174 S N -1.270 114.497 115.700 0.112 0.000 2.624 174 S HA 0.257 4.728 4.470 0.002 0.000 0.263 174 S C -0.417 174.301 174.600 0.198 0.000 1.287 174 S CA -0.443 57.847 58.200 0.149 0.000 0.990 174 S CB 0.617 63.874 63.200 0.095 0.000 0.950 174 S HN 0.490 nan 8.310 nan 0.000 0.561 175 W N 1.974 123.295 121.300 0.036 0.000 2.184 175 W HA 0.423 5.084 4.660 0.001 0.000 0.338 175 W C 0.073 176.613 176.519 0.035 0.000 1.257 175 W CA -0.164 57.203 57.345 0.038 0.000 1.243 175 W CB 0.434 29.919 29.460 0.042 0.000 1.122 175 W HN 0.600 nan 8.180 nan 0.000 0.585 176 T N 3.705 117.813 114.554 -0.744 0.000 2.912 176 T HA 0.234 4.585 4.350 0.002 0.000 0.299 176 T C 0.143 173.898 174.700 -1.574 0.000 1.052 176 T CA -0.788 60.810 62.100 -0.836 0.000 0.996 176 T CB 1.590 70.237 68.868 -0.368 0.000 1.070 176 T HN 0.696 nan 8.240 nan 0.000 0.465 177 L N 2.808 123.305 121.223 -1.210 0.000 1.990 177 L HA -0.033 4.308 4.340 0.002 0.000 0.213 177 L C 2.457 179.057 176.870 -0.449 0.000 1.072 177 L CA 2.533 56.904 54.840 -0.780 0.000 0.755 177 L CB -1.262 40.724 42.059 -0.122 0.000 0.889 177 L HN 0.964 nan 8.230 nan 0.000 0.432 178 T N -0.896 113.461 114.554 -0.328 0.000 2.643 178 T HA -0.088 4.263 4.350 0.002 0.000 0.264 178 T C 1.589 176.170 174.700 -0.200 0.000 1.045 178 T CA 1.391 63.374 62.100 -0.196 0.000 1.155 178 T CB -1.039 67.741 68.868 -0.147 0.000 0.863 178 T HN 0.554 nan 8.240 nan 0.000 0.420 179 G N 0.055 108.701 108.800 -0.255 0.000 2.662 179 G HA2 0.450 4.411 3.960 0.002 0.000 0.212 179 G HA3 0.450 4.411 3.960 0.002 0.000 0.212 179 G C 0.840 175.592 174.900 -0.247 0.000 1.141 179 G CA 0.422 45.403 45.100 -0.199 0.000 0.797 179 G HN 0.883 nan 8.290 nan 0.000 0.531 180 G N -0.155 108.343 108.800 -0.503 0.000 2.593 180 G HA2 -0.222 3.739 3.960 0.002 0.000 0.237 180 G HA3 -0.222 3.739 3.960 0.002 0.000 0.237 180 G C -0.165 174.623 174.900 -0.185 0.000 1.312 180 G CA -0.330 44.496 45.100 -0.458 0.000 0.896 180 G HN 0.605 nan 8.290 nan 0.000 0.574 181 L N 3.104 124.384 121.223 0.095 0.000 2.418 181 L HA 0.345 4.686 4.340 0.002 0.000 0.274 181 L C -0.957 175.939 176.870 0.043 0.000 1.135 181 L CA -1.283 53.637 54.840 0.134 0.000 0.870 181 L CB 0.617 42.783 42.059 0.179 0.000 1.154 181 L HN 0.540 nan 8.230 nan 0.000 0.462 182 P HA 0.098 nan 4.420 nan 0.000 0.274 182 P C -0.672 176.618 177.300 -0.017 0.000 1.246 182 P CA -0.516 62.581 63.100 -0.005 0.000 0.795 182 P CB 0.705 32.406 31.700 0.001 0.000 1.006 183 E N 0.064 120.245 120.200 -0.031 0.000 2.338 183 E HA 0.295 4.646 4.350 0.002 0.000 0.272 183 E C 0.097 176.658 176.600 -0.066 0.000 1.029 183 E CA -0.308 56.062 56.400 -0.049 0.000 0.872 183 E CB 0.971 30.645 29.700 -0.043 0.000 1.015 183 E HN 0.521 nan 8.360 nan 0.000 0.417 184 A N 4.630 127.387 122.820 -0.105 0.000 2.584 184 A HA -0.087 4.234 4.320 0.002 0.000 0.239 184 A C 0.533 178.065 177.584 -0.087 0.000 1.043 184 A CA 0.521 52.477 52.037 -0.134 0.000 0.756 184 A CB 0.070 18.949 19.000 -0.202 0.000 0.963 184 A HN 0.460 nan 8.150 nan 0.000 0.511 185 K N 1.680 122.038 120.400 -0.069 0.000 2.276 185 K HA 0.119 4.440 4.320 0.002 0.000 0.259 185 K C -0.040 176.527 176.600 -0.055 0.000 1.001 185 K CA -0.003 56.254 56.287 -0.051 0.000 0.927 185 K CB 0.545 33.023 32.500 -0.036 0.000 0.969 185 K HN 0.639 nan 8.250 nan 0.000 0.490 186 K N 1.657 122.027 120.400 -0.050 0.000 2.270 186 K HA 0.004 4.325 4.320 0.002 0.000 0.276 186 K C 0.909 177.477 176.600 -0.053 0.000 1.023 186 K CA 0.080 56.337 56.287 -0.049 0.000 0.955 186 K CB 0.721 33.195 32.500 -0.044 0.000 0.975 186 K HN 0.457 nan 8.250 nan 0.000 0.471 187 E N 1.347 121.515 120.200 -0.055 0.000 2.267 187 E HA -0.211 4.140 4.350 0.002 0.000 0.197 187 E C 0.708 177.268 176.600 -0.066 0.000 0.998 187 E CA 1.266 57.627 56.400 -0.065 0.000 0.830 187 E CB 0.104 29.762 29.700 -0.069 0.000 0.751 187 E HN 0.604 nan 8.360 nan 0.000 0.491 188 D N 0.025 120.391 120.400 -0.056 0.000 2.349 188 D HA -0.097 4.544 4.640 0.002 0.000 0.224 188 D C 1.030 177.291 176.300 -0.064 0.000 1.029 188 D CA 0.423 54.390 54.000 -0.054 0.000 0.879 188 D CB 0.009 40.784 40.800 -0.042 0.000 0.906 188 D HN 0.212 nan 8.370 nan 0.000 0.528 189 E N -0.235 119.924 120.200 -0.068 0.000 2.460 189 E HA 0.202 4.553 4.350 0.002 0.000 0.200 189 E C 0.185 176.724 176.600 -0.101 0.000 1.011 189 E CA -0.043 56.312 56.400 -0.075 0.000 0.912 189 E CB 0.768 30.432 29.700 -0.060 0.000 0.953 189 E HN 0.261 nan 8.360 nan 0.000 0.494 190 L N 2.201 123.358 121.223 -0.111 0.000 2.301 190 L HA 0.240 4.581 4.340 0.002 0.000 0.278 190 L C -1.758 174.984 176.870 -0.214 0.000 1.022 190 L CA -1.788 52.964 54.840 -0.147 0.000 0.854 190 L CB 1.269 43.275 42.059 -0.088 0.000 1.226 190 L HN -0.137 nan 8.230 nan 0.000 0.429 191 P HA -0.166 nan 4.420 nan 0.000 0.216 191 P C -0.007 177.014 177.300 -0.465 0.000 1.150 191 P CA 1.455 64.244 63.100 -0.519 0.000 0.843 191 P CB 0.033 31.237 31.700 -0.827 0.000 0.787 192 F N -2.273 117.680 119.950 0.006 0.000 2.497 192 F HA 0.484 5.012 4.527 0.002 0.000 0.331 192 F C 0.855 176.701 175.800 0.076 0.000 1.060 192 F CA -1.175 56.844 58.000 0.033 0.000 0.989 192 F CB 0.741 39.737 39.000 -0.006 0.000 1.245 192 F HN -0.211 nan 8.300 nan 0.000 0.486 193 H N 0.621 119.821 119.070 0.215 0.000 2.587 193 H HA 0.695 5.252 4.556 0.002 0.000 0.325 193 H C -1.712 173.680 175.328 0.107 0.000 1.012 193 H CA -0.722 55.399 56.048 0.121 0.000 1.213 193 H CB 1.298 31.113 29.762 0.088 0.000 1.431 193 H HN 0.472 nan 8.280 nan 0.000 0.492 194 V N 6.060 126.261 119.914 0.478 0.000 2.604 194 V HA 0.213 4.334 4.120 0.002 0.000 0.305 194 V C -0.434 175.802 176.094 0.237 0.000 1.043 194 V CA -0.878 61.585 62.300 0.272 0.000 0.888 194 V CB 1.921 33.894 31.823 0.249 0.000 0.995 194 V HN 0.526 nan 8.190 nan 0.000 0.429 195 V N 3.734 123.673 119.914 0.042 0.000 2.350 195 V HA 0.754 4.875 4.120 0.002 0.000 0.276 195 V C 0.401 176.483 176.094 -0.019 0.000 1.028 195 V CA -0.330 61.939 62.300 -0.050 0.000 0.860 195 V CB 1.219 32.921 31.823 -0.203 0.000 0.990 195 V HN 0.990 nan 8.190 nan 0.000 0.453 196 A N 4.617 127.414 122.820 -0.037 0.000 2.318 196 A HA 0.738 5.059 4.320 0.002 0.000 0.317 196 A C -1.117 176.361 177.584 -0.176 0.000 1.159 196 A CA -0.511 51.537 52.037 0.018 0.000 0.799 196 A CB 0.586 19.686 19.000 0.166 0.000 1.194 196 A HN 0.719 nan 8.150 nan 0.000 0.479 197 Y N 1.864 121.969 120.300 -0.325 0.000 2.504 197 Y HA 0.161 4.712 4.550 0.002 0.000 0.351 197 Y C 0.576 175.978 175.900 -0.830 0.000 0.988 197 Y CA 0.216 57.959 58.100 -0.595 0.000 1.239 197 Y CB 0.775 38.698 38.460 -0.896 0.000 1.128 197 Y HN 0.733 nan 8.280 nan 0.000 0.525 198 D N 3.751 123.936 120.400 -0.358 0.000 2.348 198 D HA -0.007 4.634 4.640 0.002 0.000 0.259 198 D C -0.331 175.871 176.300 -0.163 0.000 1.296 198 D CA 0.275 54.151 54.000 -0.206 0.000 0.931 198 D CB 0.042 40.832 40.800 -0.016 0.000 1.067 198 D HN 0.309 nan 8.370 nan 0.000 0.503 199 F N 1.532 121.503 119.950 0.036 0.000 2.664 199 F HA 0.348 4.876 4.527 0.002 0.000 0.303 199 F C 1.750 177.538 175.800 -0.020 0.000 1.092 199 F CA -0.237 57.762 58.000 -0.003 0.000 1.305 199 F CB 0.307 39.269 39.000 -0.063 0.000 1.054 199 F HN 0.559 nan 8.300 nan 0.000 0.565 200 G N 0.503 109.371 108.800 0.114 0.000 2.462 200 G HA2 0.151 4.112 3.960 0.002 0.000 0.124 200 G HA3 0.151 4.112 3.960 0.002 0.000 0.124 200 G C 0.059 174.972 174.900 0.021 0.000 1.062 200 G CA -0.551 44.564 45.100 0.025 0.000 0.764 200 G HN 0.505 nan 8.290 nan 0.000 0.485 201 A N 0.209 123.054 122.820 0.042 0.000 2.498 201 A HA 0.578 4.899 4.320 0.002 0.000 0.239 201 A C 0.746 178.352 177.584 0.036 0.000 1.068 201 A CA 0.515 52.581 52.037 0.049 0.000 0.766 201 A CB 0.380 19.399 19.000 0.032 0.000 1.003 201 A HN 0.486 nan 8.150 nan 0.000 0.497 202 K N 1.383 121.813 120.400 0.050 0.000 2.205 202 K HA 0.208 4.529 4.320 0.002 0.000 0.279 202 K C 1.020 177.587 176.600 -0.056 0.000 1.027 202 K CA -0.466 55.847 56.287 0.043 0.000 0.932 202 K CB 1.053 33.613 32.500 0.101 0.000 1.032 202 K HN 0.717 nan 8.250 nan 0.000 0.466 203 R N 1.543 122.009 120.500 -0.057 0.000 2.103 203 R HA -0.236 4.105 4.340 0.002 0.000 0.242 203 R C 1.702 177.880 176.300 -0.203 0.000 1.142 203 R CA 1.866 57.844 56.100 -0.203 0.000 0.960 203 R CB -0.370 29.952 30.300 0.037 0.000 0.858 203 R HN 0.612 nan 8.270 nan 0.000 0.439 204 N N 0.768 119.437 118.700 -0.052 0.000 2.184 204 N HA -0.162 4.579 4.740 0.002 0.000 0.190 204 N C 1.625 177.080 175.510 -0.091 0.000 1.011 204 N CA 1.096 54.126 53.050 -0.033 0.000 0.867 204 N CB -0.086 38.409 38.487 0.013 0.000 0.993 204 N HN 0.194 nan 8.380 nan 0.000 0.433 205 I N -0.003 120.516 120.570 -0.086 0.000 2.226 205 I HA -0.279 3.892 4.170 0.002 0.000 0.245 205 I C 1.733 177.680 176.117 -0.285 0.000 1.100 205 I CA 0.861 62.102 61.300 -0.098 0.000 1.374 205 I CB -0.194 37.772 38.000 -0.058 0.000 1.057 205 I HN 0.211 nan 8.210 nan 0.000 0.413 206 L N -0.110 120.851 121.223 -0.437 0.000 2.027 206 L HA -0.181 4.160 4.340 0.002 0.000 0.206 206 L C 2.702 179.363 176.870 -0.349 0.000 1.074 206 L CA 1.340 55.811 54.840 -0.615 0.000 0.745 206 L CB -0.861 40.331 42.059 -1.445 0.000 0.898 206 L HN 0.140 nan 8.230 nan 0.000 0.433 207 R N 0.174 120.551 120.500 -0.206 0.000 2.096 207 R HA -0.169 4.172 4.340 0.002 0.000 0.240 207 R C 2.334 178.598 176.300 -0.060 0.000 1.139 207 R CA 1.748 57.884 56.100 0.061 0.000 0.952 207 R CB -0.416 29.971 30.300 0.145 0.000 0.854 207 R HN 0.318 nan 8.270 nan 0.000 0.436 208 M N 0.229 119.697 119.600 -0.221 0.000 2.374 208 M HA -0.131 4.350 4.480 0.002 0.000 0.264 208 M C 1.993 178.051 176.300 -0.404 0.000 1.067 208 M CA 1.288 56.349 55.300 -0.398 0.000 1.103 208 M CB -0.080 32.087 32.600 -0.722 0.000 1.402 208 M HN 0.157 nan 8.290 nan 0.000 0.444 209 L N -1.031 120.024 121.223 -0.279 0.000 2.068 209 L HA -0.126 4.215 4.340 0.002 0.000 0.204 209 L C 2.388 179.255 176.870 -0.005 0.000 1.076 209 L CA 0.637 55.419 54.840 -0.097 0.000 0.753 209 L CB -0.478 41.560 42.059 -0.035 0.000 0.910 209 L HN 0.063 nan 8.230 nan 0.000 0.439 210 V N -0.186 119.739 119.914 0.018 0.000 2.255 210 V HA -0.332 3.789 4.120 0.002 0.000 0.247 210 V C 2.127 178.237 176.094 0.027 0.000 1.051 210 V CA 1.996 64.336 62.300 0.067 0.000 1.018 210 V CB -0.594 31.316 31.823 0.144 0.000 0.641 210 V HN 0.435 nan 8.190 nan 0.000 0.445 211 D N 0.015 120.412 120.400 -0.004 0.000 2.191 211 D HA -0.213 4.428 4.640 0.002 0.000 0.195 211 D C 2.299 178.591 176.300 -0.013 0.000 1.003 211 D CA 1.450 55.437 54.000 -0.022 0.000 0.867 211 D CB -0.302 40.458 40.800 -0.066 0.000 0.926 211 D HN 0.386 nan 8.370 nan 0.000 0.450 212 R N -0.996 119.497 120.500 -0.011 0.000 2.323 212 R HA 0.183 4.524 4.340 0.002 0.000 0.198 212 R C 1.292 177.669 176.300 0.130 0.000 0.988 212 R CA 0.635 56.764 56.100 0.048 0.000 1.041 212 R CB 0.316 30.643 30.300 0.044 0.000 0.926 212 R HN 0.244 nan 8.270 nan 0.000 0.476 213 G N -0.449 108.393 108.800 0.070 0.000 2.163 213 G HA2 -0.233 3.728 3.960 0.002 0.000 0.213 213 G HA3 -0.233 3.728 3.960 0.002 0.000 0.213 213 G C 0.023 174.936 174.900 0.022 0.000 0.991 213 G CA -0.415 44.674 45.100 -0.018 0.000 0.653 213 G HN 0.299 nan 8.290 nan 0.000 0.518 214 C N 1.040 120.427 119.300 0.145 0.000 2.369 214 C HA 0.730 5.191 4.460 0.002 0.000 0.358 214 C C 0.902 175.949 174.990 0.095 0.000 1.274 214 C CA -0.751 58.371 59.018 0.173 0.000 1.935 214 C CB 0.794 28.643 27.740 0.181 0.000 2.431 214 C HN 0.588 nan 8.230 nan 0.000 0.545 215 R N 3.350 123.893 120.500 0.073 0.000 2.229 215 R HA 0.666 5.007 4.340 0.002 0.000 0.328 215 R C -1.335 174.984 176.300 0.032 0.000 1.009 215 R CA -0.320 55.783 56.100 0.005 0.000 0.864 215 R CB 0.348 30.598 30.300 -0.083 0.000 1.085 215 R HN 0.783 nan 8.270 nan 0.000 0.453 216 L N 3.286 124.548 121.223 0.065 0.000 2.329 216 L HA 0.449 4.790 4.340 0.002 0.000 0.279 216 L C -0.214 176.674 176.870 0.030 0.000 1.014 216 L CA -0.872 54.018 54.840 0.084 0.000 0.814 216 L CB 2.247 44.348 42.059 0.070 0.000 1.257 216 L HN 0.592 nan 8.230 nan 0.000 0.424 217 T N 3.888 118.482 114.554 0.067 0.000 2.874 217 T HA 0.453 4.804 4.350 0.002 0.000 0.321 217 T C -0.194 174.434 174.700 -0.120 0.000 1.075 217 T CA -0.357 61.758 62.100 0.025 0.000 0.966 217 T CB 0.179 69.213 68.868 0.277 0.000 1.001 217 T HN 0.121 nan 8.240 nan 0.000 0.476 218 I N 5.194 125.563 120.570 -0.335 0.000 2.352 218 I HA 0.338 4.509 4.170 0.002 0.000 0.290 218 I C 0.427 176.343 176.117 -0.335 0.000 1.036 218 I CA -1.227 59.804 61.300 -0.448 0.000 1.336 218 I CB 0.473 37.909 38.000 -0.940 0.000 1.407 218 I HN 0.321 nan 8.210 nan 0.000 0.497 219 V N 6.407 126.154 119.914 -0.278 0.000 2.715 219 V HA 0.758 4.879 4.120 0.002 0.000 0.310 219 V C -2.611 173.372 176.094 -0.184 0.000 1.054 219 V CA -2.452 59.707 62.300 -0.235 0.000 0.928 219 V CB 1.790 33.403 31.823 -0.350 0.000 1.007 219 V HN 0.467 nan 8.190 nan 0.000 0.437 220 P HA 0.068 nan 4.420 nan 0.000 0.269 220 P C 0.826 178.164 177.300 0.065 0.000 1.205 220 P CA 1.034 64.150 63.100 0.026 0.000 0.780 220 P CB 0.463 32.195 31.700 0.053 0.000 0.858 221 A N 2.405 125.332 122.820 0.178 0.000 1.841 221 A HA -0.267 4.054 4.320 0.002 0.000 0.216 221 A C 1.999 179.866 177.584 0.472 0.000 1.199 221 A CA 1.841 54.113 52.037 0.392 0.000 0.621 221 A CB -1.582 17.650 19.000 0.386 0.000 0.835 221 A HN 0.620 nan 8.150 nan 0.000 0.445 222 Q N -0.214 119.746 119.800 0.266 0.000 2.561 222 Q HA -0.022 4.319 4.340 0.002 0.000 0.217 222 Q C -0.041 176.113 176.000 0.257 0.000 0.980 222 Q CA 0.465 56.388 55.803 0.201 0.000 0.927 222 Q CB -0.433 28.295 28.738 -0.016 0.000 0.980 222 Q HN 0.576 nan 8.270 nan 0.000 0.525 223 T N 1.237 115.959 114.554 0.280 0.000 2.933 223 T HA 0.013 4.364 4.350 0.002 0.000 0.306 223 T C 0.249 175.166 174.700 0.362 0.000 1.045 223 T CA -0.019 62.212 62.100 0.220 0.000 1.143 223 T CB 0.568 69.444 68.868 0.013 0.000 1.003 223 T HN 0.324 nan 8.240 nan 0.000 0.540 224 S N 2.589 118.438 115.700 0.248 0.000 2.580 224 S HA 0.407 4.878 4.470 0.002 0.000 0.274 224 S C 1.659 176.387 174.600 0.214 0.000 1.329 224 S CA -0.491 57.837 58.200 0.214 0.000 1.036 224 S CB 1.099 64.387 63.200 0.147 0.000 0.919 224 S HN 0.774 nan 8.310 nan 0.000 0.515 225 A N 2.149 125.012 122.820 0.072 0.000 2.076 225 A HA -0.090 4.231 4.320 0.002 0.000 0.220 225 A C 1.941 179.587 177.584 0.103 0.000 1.160 225 A CA 1.816 53.784 52.037 -0.115 0.000 0.653 225 A CB -0.869 17.730 19.000 -0.667 0.000 0.801 225 A HN 0.919 nan 8.150 nan 0.000 0.455 226 E N 0.036 120.277 120.200 0.068 0.000 2.021 226 E HA -0.091 4.260 4.350 0.002 0.000 0.189 226 E C 1.509 178.173 176.600 0.107 0.000 0.980 226 E CA 1.144 57.590 56.400 0.076 0.000 0.803 226 E CB -0.253 29.471 29.700 0.041 0.000 0.766 226 E HN 0.463 nan 8.360 nan 0.000 0.449 227 D N -0.357 120.105 120.400 0.104 0.000 2.271 227 D HA -0.123 4.518 4.640 0.002 0.000 0.207 227 D C 1.590 177.941 176.300 0.085 0.000 0.983 227 D CA 0.580 54.630 54.000 0.084 0.000 0.878 227 D CB 0.109 40.953 40.800 0.074 0.000 0.920 227 D HN 0.025 nan 8.370 nan 0.000 0.479 228 V N -0.115 119.883 119.914 0.138 0.000 2.426 228 V HA -0.053 4.068 4.120 0.002 0.000 0.242 228 V C 2.388 178.547 176.094 0.110 0.000 1.036 228 V CA 0.530 62.903 62.300 0.121 0.000 1.044 228 V CB -0.266 31.704 31.823 0.246 0.000 0.688 228 V HN 0.153 nan 8.190 nan 0.000 0.462 229 L N -0.114 121.234 121.223 0.208 0.000 2.349 229 L HA -0.192 4.149 4.340 0.002 0.000 0.220 229 L C 2.415 179.343 176.870 0.097 0.000 1.130 229 L CA 1.464 56.408 54.840 0.173 0.000 0.791 229 L CB -0.485 41.697 42.059 0.205 0.000 0.918 229 L HN 0.308 nan 8.230 nan 0.000 0.444 230 K N -0.293 120.156 120.400 0.081 0.000 2.155 230 K HA -0.049 4.272 4.320 0.002 0.000 0.203 230 K C 2.014 178.641 176.600 0.045 0.000 1.052 230 K CA 1.040 57.363 56.287 0.060 0.000 0.948 230 K CB 0.013 32.547 32.500 0.057 0.000 0.728 230 K HN 0.328 nan 8.250 nan 0.000 0.448 231 M N 0.164 119.778 119.600 0.024 0.000 2.476 231 M HA 0.007 4.488 4.480 0.002 0.000 0.262 231 M C -0.307 175.975 176.300 -0.029 0.000 1.079 231 M CA 0.534 55.834 55.300 -0.002 0.000 1.104 231 M CB -0.408 32.165 32.600 -0.045 0.000 1.409 231 M HN 0.021 nan 8.290 nan 0.000 0.467 232 N N -0.056 118.636 118.700 -0.013 0.000 2.708 232 N HA -0.079 4.662 4.740 0.002 0.000 0.255 232 N C -2.579 172.911 175.510 -0.032 0.000 1.046 232 N CA 0.323 53.384 53.050 0.018 0.000 0.715 232 N CB -1.369 37.152 38.487 0.057 0.000 0.895 232 N HN 0.306 nan 8.380 nan 0.000 0.545 233 P HA 0.077 nan 4.420 nan 0.000 0.270 233 P C 0.359 177.646 177.300 -0.021 0.000 1.223 233 P CA 0.020 62.980 63.100 -0.233 0.000 0.785 233 P CB 0.740 32.283 31.700 -0.263 0.000 0.923 234 D N -0.657 119.753 120.400 0.016 0.000 2.327 234 D HA 0.157 4.798 4.640 0.002 0.000 0.205 234 D C 0.958 177.205 176.300 -0.089 0.000 0.989 234 D CA 0.900 54.966 54.000 0.110 0.000 0.873 234 D CB 0.587 41.501 40.800 0.190 0.000 0.955 234 D HN 0.582 nan 8.370 nan 0.000 0.515 235 G N 0.037 108.788 108.800 -0.083 0.000 2.523 235 G HA2 0.503 4.463 3.960 0.002 0.000 0.291 235 G HA3 0.503 4.463 3.960 0.002 0.000 0.291 235 G C -1.809 173.107 174.900 0.026 0.000 1.450 235 G CA -0.714 44.382 45.100 -0.007 0.000 0.790 235 G HN -0.017 nan 8.290 nan 0.000 0.496 236 I N 0.318 120.896 120.570 0.012 0.000 2.465 236 I HA 0.557 4.728 4.170 0.002 0.000 0.291 236 I C -1.150 174.978 176.117 0.019 0.000 1.014 236 I CA -0.756 60.483 61.300 -0.102 0.000 1.093 236 I CB 2.199 39.934 38.000 -0.442 0.000 1.267 236 I HN 0.473 nan 8.210 nan 0.000 0.431 237 F N 7.035 126.932 119.950 -0.088 0.000 2.495 237 F HA 0.662 5.190 4.527 0.002 0.000 0.327 237 F C -1.330 174.372 175.800 -0.163 0.000 1.103 237 F CA -0.707 57.193 58.000 -0.167 0.000 0.949 237 F CB 1.241 40.181 39.000 -0.101 0.000 1.142 237 F HN 0.158 nan 8.300 nan 0.000 0.457 238 L N 6.312 126.764 121.223 -1.285 0.000 2.301 238 L HA 0.354 4.695 4.340 0.002 0.000 0.278 238 L C 0.380 176.460 176.870 -1.318 0.000 1.022 238 L CA -0.756 53.518 54.840 -0.943 0.000 0.854 238 L CB 0.907 42.703 42.059 -0.438 0.000 1.226 238 L HN 0.772 nan 8.230 nan 0.000 0.429 239 S N 2.887 118.067 115.700 -0.866 0.000 2.598 239 S HA 0.120 4.591 4.470 0.002 0.000 0.256 239 S C 0.455 175.016 174.600 -0.064 0.000 1.350 239 S CA -0.536 57.495 58.200 -0.281 0.000 0.984 239 S CB 0.566 63.763 63.200 -0.005 0.000 0.930 239 S HN 0.733 nan 8.310 nan 0.000 0.577 240 N N 0.690 119.400 118.700 0.017 0.000 2.328 240 N HA 0.585 5.326 4.740 0.002 0.000 0.277 240 N C 0.271 175.836 175.510 0.093 0.000 1.286 240 N CA 0.015 53.077 53.050 0.020 0.000 0.949 240 N CB -0.220 38.318 38.487 0.085 0.000 1.136 240 N HN 1.195 nan 8.380 nan 0.000 0.550 241 G N -1.818 107.016 108.800 0.057 0.000 2.347 241 G HA2 0.250 4.211 3.960 0.002 0.000 0.303 241 G HA3 0.250 4.211 3.960 0.002 0.000 0.303 241 G C -3.320 171.583 174.900 0.005 0.000 1.481 241 G CA -0.939 44.189 45.100 0.046 0.000 0.914 241 G HN 0.510 nan 8.290 nan 0.000 0.638 242 P HA 0.416 nan 4.420 nan 0.000 0.272 242 P C 1.380 178.684 177.300 0.008 0.000 1.248 242 P CA 1.350 64.463 63.100 0.022 0.000 0.799 242 P CB 0.236 31.963 31.700 0.044 0.000 0.997 243 G N 0.178 109.023 108.800 0.075 0.000 2.578 243 G HA2 -0.238 3.723 3.960 0.002 0.000 0.313 243 G HA3 -0.238 3.723 3.960 0.002 0.000 0.313 243 G C -0.561 174.186 174.900 -0.255 0.000 1.324 243 G CA 0.987 46.108 45.100 0.034 0.000 0.955 243 G HN 0.895 nan 8.290 nan 0.000 0.541 244 D N -0.706 119.332 120.400 -0.603 0.000 2.661 244 D HA 0.628 5.269 4.640 0.002 0.000 0.228 244 D C -2.756 173.229 176.300 -0.525 0.000 1.210 244 D CA -1.144 52.400 54.000 -0.761 0.000 0.826 244 D CB 1.843 41.750 40.800 -1.488 0.000 1.542 244 D HN 0.384 nan 8.370 nan 0.000 0.447 245 P HA 0.488 nan 4.420 nan 0.000 0.284 245 P C -1.280 175.844 177.300 -0.293 0.000 1.253 245 P CA -0.643 62.244 63.100 -0.355 0.000 0.800 245 P CB 1.420 32.890 31.700 -0.384 0.000 0.961 246 A N 4.672 127.358 122.820 -0.225 0.000 2.274 246 A HA 0.486 4.807 4.320 0.002 0.000 0.309 246 A C -1.451 176.042 177.584 -0.151 0.000 1.226 246 A CA -1.646 50.289 52.037 -0.170 0.000 0.853 246 A CB 0.030 18.952 19.000 -0.130 0.000 1.146 246 A HN 0.331 nan 8.150 nan 0.000 0.518 247 P HA -0.261 nan 4.420 nan 0.000 0.220 247 P C 0.319 177.547 177.300 -0.119 0.000 1.149 247 P CA 1.839 64.861 63.100 -0.129 0.000 0.829 247 P CB 0.108 31.743 31.700 -0.108 0.000 0.772 248 D N -0.252 120.086 120.400 -0.103 0.000 2.091 248 D HA -0.094 4.547 4.640 0.002 0.000 0.199 248 D C 0.965 177.219 176.300 -0.078 0.000 0.980 248 D CA 0.811 54.761 54.000 -0.083 0.000 0.831 248 D CB -1.403 39.360 40.800 -0.062 0.000 0.987 248 D HN 0.347 nan 8.370 nan 0.000 0.460 249 D N -0.059 120.302 120.400 -0.064 0.000 2.364 249 D HA -0.163 4.478 4.640 0.002 0.000 0.236 249 D C 0.946 177.226 176.300 -0.033 0.000 1.221 249 D CA -0.295 53.705 54.000 0.001 0.000 0.891 249 D CB 0.788 41.594 40.800 0.010 0.000 1.190 249 D HN 0.015 nan 8.370 nan 0.000 0.449 250 Y N 1.066 121.319 120.300 -0.078 0.000 2.062 250 Y HA -0.293 4.258 4.550 0.002 0.000 0.276 250 Y C 2.779 178.630 175.900 -0.081 0.000 1.189 250 Y CA 2.657 60.723 58.100 -0.056 0.000 1.130 250 Y CB -0.950 37.508 38.460 -0.004 0.000 0.959 250 Y HN 0.647 nan 8.280 nan 0.000 0.499 251 A N -0.170 122.669 122.820 0.031 0.000 1.940 251 A HA -0.187 4.134 4.320 0.002 0.000 0.219 251 A C 2.275 179.752 177.584 -0.179 0.000 1.176 251 A CA 1.854 53.832 52.037 -0.099 0.000 0.631 251 A CB -1.131 17.773 19.000 -0.161 0.000 0.814 251 A HN 0.513 nan 8.150 nan 0.000 0.446 252 I N -0.208 120.251 120.570 -0.185 0.000 2.091 252 I HA -0.302 3.869 4.170 0.002 0.000 0.239 252 I C 2.684 178.684 176.117 -0.194 0.000 1.061 252 I CA 1.950 63.134 61.300 -0.194 0.000 1.317 252 I CB -1.082 36.808 38.000 -0.184 0.000 1.031 252 I HN 0.299 nan 8.210 nan 0.000 0.401 253 T N 1.052 115.479 114.554 -0.213 0.000 2.570 253 T HA -0.302 4.049 4.350 0.002 0.000 0.266 253 T C 2.068 176.616 174.700 -0.253 0.000 1.071 253 T CA 1.805 63.764 62.100 -0.236 0.000 1.172 253 T CB -0.737 67.943 68.868 -0.313 0.000 0.864 253 T HN 0.514 nan 8.240 nan 0.000 0.421 254 A N 1.454 124.119 122.820 -0.258 0.000 1.869 254 A HA -0.147 4.174 4.320 0.002 0.000 0.218 254 A C 2.367 179.621 177.584 -0.549 0.000 1.203 254 A CA 2.001 53.815 52.037 -0.373 0.000 0.638 254 A CB -1.147 17.743 19.000 -0.182 0.000 0.831 254 A HN 0.552 nan 8.150 nan 0.000 0.450 255 I N -0.641 119.771 120.570 -0.263 0.000 2.145 255 I HA -0.410 3.761 4.170 0.002 0.000 0.244 255 I C 2.814 178.869 176.117 -0.104 0.000 1.075 255 I CA 2.084 63.355 61.300 -0.049 0.000 1.332 255 I CB -0.593 37.363 38.000 -0.073 0.000 1.033 255 I HN 0.473 nan 8.210 nan 0.000 0.410 256 Q N 0.401 120.102 119.800 -0.165 0.000 2.197 256 Q HA -0.278 4.063 4.340 0.002 0.000 0.207 256 Q C 2.188 178.106 176.000 -0.137 0.000 0.984 256 Q CA 1.699 57.425 55.803 -0.130 0.000 0.869 256 Q CB -0.083 28.574 28.738 -0.135 0.000 0.906 256 Q HN 0.330 nan 8.270 nan 0.000 0.426 257 K N -0.149 120.092 120.400 -0.265 0.000 2.026 257 K HA -0.123 4.198 4.320 0.002 0.000 0.208 257 K C 1.526 178.037 176.600 -0.147 0.000 1.048 257 K CA 1.248 57.371 56.287 -0.272 0.000 0.929 257 K CB -0.124 32.100 32.500 -0.460 0.000 0.713 257 K HN 0.097 nan 8.250 nan 0.000 0.439 258 F N 0.535 120.475 119.950 -0.018 0.000 2.250 258 F HA -0.096 4.432 4.527 0.002 0.000 0.301 258 F C 1.629 177.416 175.800 -0.021 0.000 1.077 258 F CA 0.879 58.871 58.000 -0.014 0.000 1.348 258 F CB -0.564 38.426 39.000 -0.018 0.000 1.040 258 F HN -0.042 nan 8.300 nan 0.000 0.509 259 L N -0.740 120.555 121.223 0.120 0.000 2.478 259 L HA -0.065 4.276 4.340 0.002 0.000 0.223 259 L C 1.896 178.791 176.870 0.041 0.000 1.140 259 L CA 0.751 55.627 54.840 0.061 0.000 0.842 259 L CB -0.424 41.647 42.059 0.020 0.000 0.953 259 L HN 0.106 nan 8.230 nan 0.000 0.452 260 E N -0.820 119.400 120.200 0.033 0.000 2.318 260 E HA -0.045 4.306 4.350 0.002 0.000 0.193 260 E C 1.129 177.761 176.600 0.054 0.000 0.998 260 E CA 0.478 56.894 56.400 0.026 0.000 0.859 260 E CB 0.321 30.022 29.700 0.001 0.000 0.812 260 E HN 0.423 nan 8.360 nan 0.000 0.492 261 T N -1.430 113.174 114.554 0.084 0.000 2.824 261 T HA 0.095 4.446 4.350 0.002 0.000 0.277 261 T C 0.518 175.282 174.700 0.106 0.000 0.975 261 T CA -0.653 61.513 62.100 0.110 0.000 0.966 261 T CB 1.157 70.115 68.868 0.150 0.000 1.054 261 T HN -0.287 nan 8.240 nan 0.000 0.533 262 D N 0.010 120.496 120.400 0.143 0.000 2.340 262 D HA 0.295 4.936 4.640 0.002 0.000 0.217 262 D C 0.356 176.676 176.300 0.034 0.000 1.081 262 D CA -0.081 54.018 54.000 0.165 0.000 0.842 262 D CB -0.191 40.765 40.800 0.260 0.000 0.934 262 D HN 0.537 nan 8.370 nan 0.000 0.511 263 I N 2.626 123.120 120.570 -0.128 0.000 2.598 263 I HA 0.072 4.243 4.170 0.002 0.000 0.284 263 I C -2.012 173.932 176.117 -0.288 0.000 1.140 263 I CA -1.483 59.520 61.300 -0.495 0.000 1.420 263 I CB 0.457 38.289 38.000 -0.279 0.000 1.387 263 I HN -0.308 nan 8.210 nan 0.000 0.553 264 P HA 0.113 nan 4.420 nan 0.000 0.268 264 P C -0.734 176.587 177.300 0.035 0.000 1.204 264 P CA -0.018 63.052 63.100 -0.050 0.000 0.768 264 P CB 0.741 32.462 31.700 0.034 0.000 0.842 265 V N 4.810 124.746 119.914 0.037 0.000 2.483 265 V HA 0.461 4.582 4.120 0.002 0.000 0.297 265 V C -0.751 175.246 176.094 -0.162 0.000 1.027 265 V CA -0.402 61.861 62.300 -0.061 0.000 0.855 265 V CB 1.265 33.054 31.823 -0.056 0.000 0.995 265 V HN 0.385 nan 8.190 nan 0.000 0.424 266 F N 3.834 123.413 119.950 -0.619 0.000 2.507 266 F HA 0.879 5.407 4.527 0.002 0.000 0.328 266 F C 0.212 175.581 175.800 -0.719 0.000 1.136 266 F CA -0.992 56.433 58.000 -0.959 0.000 0.930 266 F CB 1.760 39.763 39.000 -1.662 0.000 1.166 266 F HN 0.566 nan 8.300 nan 0.000 0.436 267 G N 6.281 114.545 108.800 -0.894 0.000 2.482 267 G HA2 0.683 4.644 3.960 0.002 0.000 0.317 267 G HA3 0.683 4.644 3.960 0.002 0.000 0.317 267 G C -1.714 172.684 174.900 -0.837 0.000 1.241 267 G CA -0.754 43.805 45.100 -0.902 0.000 0.967 267 G HN 0.660 nan 8.290 nan 0.000 0.482 268 I N 1.031 121.161 120.570 -0.734 0.000 2.498 268 I HA 0.293 4.464 4.170 0.002 0.000 0.290 268 I C 1.002 176.911 176.117 -0.347 0.000 1.032 268 I CA -0.395 60.622 61.300 -0.472 0.000 1.073 268 I CB 1.687 39.470 38.000 -0.362 0.000 1.251 268 I HN 0.913 nan 8.210 nan 0.000 0.426 269 C N 4.349 123.446 119.300 -0.338 0.000 1.976 269 C HA -0.342 4.119 4.460 0.002 0.000 0.111 269 C C 2.090 176.978 174.990 -0.169 0.000 0.830 269 C CA 1.644 60.487 59.018 -0.292 0.000 0.873 269 C CB -1.629 25.915 27.740 -0.326 0.000 3.215 269 C HN 0.899 nan 8.230 nan 0.000 1.057 270 L N 2.330 123.466 121.223 -0.145 0.000 1.990 270 L HA 0.138 4.479 4.340 0.002 0.000 0.213 270 L C 2.503 179.232 176.870 -0.234 0.000 1.072 270 L CA 3.604 58.342 54.840 -0.170 0.000 0.755 270 L CB -1.455 40.517 42.059 -0.145 0.000 0.889 270 L HN 0.908 nan 8.230 nan 0.000 0.432 271 G N -2.242 106.435 108.800 -0.206 0.000 2.479 271 G HA2 -0.375 3.586 3.960 0.002 0.000 0.220 271 G HA3 -0.375 3.586 3.960 0.002 0.000 0.220 271 G C 1.489 176.214 174.900 -0.292 0.000 1.115 271 G CA 1.075 46.021 45.100 -0.258 0.000 0.757 271 G HN 0.725 nan 8.290 nan 0.000 0.560 272 H N -0.043 118.821 119.070 -0.344 0.000 2.395 272 H HA 0.082 4.639 4.556 0.002 0.000 0.299 272 H C 2.513 177.693 175.328 -0.246 0.000 1.070 272 H CA 1.762 57.630 56.048 -0.300 0.000 1.356 272 H CB -0.018 29.564 29.762 -0.299 0.000 1.401 272 H HN 0.382 nan 8.280 nan 0.000 0.524 273 Q N 0.183 119.754 119.800 -0.382 0.000 2.083 273 Q HA -0.021 4.320 4.340 0.002 0.000 0.198 273 Q C 2.409 178.189 176.000 -0.367 0.000 0.969 273 Q CA 1.406 56.971 55.803 -0.397 0.000 0.838 273 Q CB 0.025 28.613 28.738 -0.251 0.000 0.900 273 Q HN 0.441 nan 8.270 nan 0.000 0.436 274 L N 0.063 121.075 121.223 -0.351 0.000 1.944 274 L HA -0.259 4.082 4.340 0.002 0.000 0.218 274 L C 2.311 179.009 176.870 -0.287 0.000 1.075 274 L CA 1.139 55.779 54.840 -0.334 0.000 0.767 274 L CB -0.731 41.103 42.059 -0.374 0.000 0.890 274 L HN 0.304 nan 8.230 nan 0.000 0.434 275 L N 0.120 121.174 121.223 -0.280 0.000 2.085 275 L HA -0.313 4.028 4.340 0.002 0.000 0.218 275 L C 2.503 179.235 176.870 -0.230 0.000 1.080 275 L CA 2.292 56.992 54.840 -0.234 0.000 0.776 275 L CB -0.726 41.189 42.059 -0.241 0.000 0.891 275 L HN 0.269 nan 8.230 nan 0.000 0.437 276 A N -0.719 121.913 122.820 -0.313 0.000 1.858 276 A HA -0.160 4.161 4.320 0.002 0.000 0.216 276 A C 2.278 179.744 177.584 -0.198 0.000 1.190 276 A CA 1.916 53.791 52.037 -0.270 0.000 0.617 276 A CB -0.946 17.833 19.000 -0.368 0.000 0.827 276 A HN 0.513 nan 8.150 nan 0.000 0.443 277 L N -0.696 120.401 121.223 -0.211 0.000 2.043 277 L HA -0.263 4.078 4.340 0.002 0.000 0.212 277 L C 3.009 179.789 176.870 -0.149 0.000 1.075 277 L CA 1.291 56.026 54.840 -0.175 0.000 0.752 277 L CB -0.460 41.480 42.059 -0.198 0.000 0.891 277 L HN 0.464 nan 8.230 nan 0.000 0.432 278 A N -1.930 120.794 122.820 -0.159 0.000 2.121 278 A HA -0.119 4.202 4.320 0.002 0.000 0.218 278 A C 2.343 179.863 177.584 -0.107 0.000 1.154 278 A CA 1.588 53.543 52.037 -0.136 0.000 0.679 278 A CB -0.256 18.660 19.000 -0.140 0.000 0.795 278 A HN 0.332 nan 8.150 nan 0.000 0.458 279 S N -2.245 113.391 115.700 -0.106 0.000 2.556 279 S HA 0.382 4.853 4.470 0.002 0.000 0.216 279 S C 1.288 175.847 174.600 -0.067 0.000 0.970 279 S CA 0.837 58.991 58.200 -0.077 0.000 0.912 279 S CB 0.257 63.416 63.200 -0.069 0.000 0.790 279 S HN 1.453 nan 8.310 nan 0.000 0.504 280 G N 0.613 109.366 108.800 -0.080 0.000 2.184 280 G HA2 -0.088 3.873 3.960 0.002 0.000 0.206 280 G HA3 -0.088 3.873 3.960 0.002 0.000 0.206 280 G C 0.142 175.002 174.900 -0.067 0.000 0.995 280 G CA -0.068 44.992 45.100 -0.067 0.000 0.651 280 G HN 0.733 nan 8.290 nan 0.000 0.511 281 A N -0.157 122.614 122.820 -0.081 0.000 2.247 281 A HA 0.877 5.198 4.320 0.002 0.000 0.313 281 A C 0.295 177.829 177.584 -0.085 0.000 1.109 281 A CA -0.260 51.731 52.037 -0.075 0.000 0.890 281 A CB 0.862 19.817 19.000 -0.074 0.000 1.239 281 A HN 0.299 nan 8.150 nan 0.000 0.506 282 K N -0.079 120.279 120.400 -0.070 0.000 2.340 282 K HA 0.595 4.916 4.320 0.002 0.000 0.244 282 K C -0.785 175.779 176.600 -0.060 0.000 0.973 282 K CA -0.446 55.801 56.287 -0.066 0.000 0.828 282 K CB 1.886 34.358 32.500 -0.046 0.000 1.226 282 K HN 0.856 nan 8.250 nan 0.000 0.437 283 T N -2.447 112.074 114.554 -0.054 0.000 2.940 283 T HA 0.654 5.005 4.350 0.002 0.000 0.288 283 T C -0.140 174.580 174.700 0.032 0.000 1.033 283 T CA -0.817 61.270 62.100 -0.021 0.000 1.033 283 T CB 1.498 70.338 68.868 -0.047 0.000 1.079 283 T HN 0.468 nan 8.240 nan 0.000 0.496 284 V N -0.847 119.116 119.914 0.082 0.000 2.925 284 V HA 0.687 4.808 4.120 0.002 0.000 0.311 284 V C -0.767 175.402 176.094 0.126 0.000 1.104 284 V CA -1.180 61.173 62.300 0.088 0.000 0.954 284 V CB 2.059 33.893 31.823 0.017 0.000 1.022 284 V HN 1.104 nan 8.190 nan 0.000 0.427 285 K N 4.313 124.748 120.400 0.058 0.000 2.276 285 K HA 0.484 4.805 4.320 0.002 0.000 0.283 285 K C -0.201 176.255 176.600 -0.241 0.000 1.044 285 K CA -0.506 55.630 56.287 -0.253 0.000 0.944 285 K CB 1.101 33.438 32.500 -0.272 0.000 1.012 285 K HN 0.844 nan 8.250 nan 0.000 0.472 286 M N 3.013 122.402 119.600 -0.350 0.000 2.227 286 M HA 0.049 4.530 4.480 0.002 0.000 0.316 286 M C 1.580 177.727 176.300 -0.255 0.000 1.144 286 M CA 0.205 55.324 55.300 -0.302 0.000 1.121 286 M CB 0.848 33.203 32.600 -0.409 0.000 1.440 286 M HN 0.622 nan 8.290 nan 0.000 0.473 287 K N 1.238 121.497 120.400 -0.236 0.000 1.991 287 K HA -0.189 4.132 4.320 0.002 0.000 0.212 287 K C 1.175 177.756 176.600 -0.033 0.000 1.049 287 K CA 2.351 58.561 56.287 -0.128 0.000 0.932 287 K CB 0.051 32.489 32.500 -0.104 0.000 0.717 287 K HN 0.693 nan 8.250 nan 0.000 0.441 288 F N -2.658 117.257 119.950 -0.059 0.000 2.876 288 F HA 0.442 4.970 4.527 0.002 0.000 0.344 288 F C 0.530 176.253 175.800 -0.129 0.000 1.029 288 F CA 0.152 58.120 58.000 -0.054 0.000 1.154 288 F CB 0.325 39.344 39.000 0.031 0.000 1.040 288 F HN 0.241 nan 8.300 nan 0.000 0.576 289 G N 1.161 109.698 108.800 -0.439 0.000 2.568 289 G HA2 -0.144 3.817 3.960 0.002 0.000 0.222 289 G HA3 -0.144 3.817 3.960 0.002 0.000 0.222 289 G C -1.164 173.401 174.900 -0.560 0.000 1.321 289 G CA -0.303 44.437 45.100 -0.600 0.000 0.893 289 G HN 0.784 nan 8.290 nan 0.000 0.569 290 H N 0.278 118.771 119.070 -0.960 0.000 2.991 290 H HA 0.539 5.096 4.556 0.002 0.000 0.304 290 H C -1.007 173.915 175.328 -0.677 0.000 1.040 290 H CA -0.545 55.122 56.048 -0.635 0.000 1.410 290 H CB 0.967 30.367 29.762 -0.604 0.000 1.529 290 H HN 0.583 nan 8.280 nan 0.000 0.509 291 H N 2.180 121.319 119.070 0.116 0.000 2.854 291 H HA 0.551 5.107 4.556 0.002 0.000 0.275 291 H C 0.138 175.572 175.328 0.176 0.000 1.198 291 H CA -0.554 55.568 56.048 0.123 0.000 1.489 291 H CB 1.562 31.369 29.762 0.075 0.000 1.519 291 H HN 0.871 nan 8.280 nan 0.000 0.503 292 G N -0.051 108.917 108.800 0.280 0.000 2.342 292 G HA2 0.408 4.369 3.960 0.002 0.000 0.297 292 G HA3 0.408 4.369 3.960 0.002 0.000 0.297 292 G C -0.185 174.837 174.900 0.203 0.000 1.313 292 G CA -0.295 44.955 45.100 0.250 0.000 0.830 292 G HN 0.507 nan 8.290 nan 0.000 0.506 293 G N -0.696 108.204 108.800 0.167 0.000 3.863 293 G HA2 0.361 4.322 3.960 0.002 0.000 0.290 293 G HA3 0.361 4.322 3.960 0.002 0.000 0.290 293 G C 0.413 175.377 174.900 0.107 0.000 1.018 293 G CA 0.564 45.742 45.100 0.131 0.000 0.824 293 G HN 0.854 nan 8.290 nan 0.000 0.507 294 N N -1.049 117.720 118.700 0.117 0.000 2.238 294 N HA 0.090 4.831 4.740 0.002 0.000 0.235 294 N C -0.279 175.180 175.510 -0.084 0.000 1.209 294 N CA -0.727 52.358 53.050 0.058 0.000 0.879 294 N CB -0.571 37.982 38.487 0.110 0.000 1.136 294 N HN 0.313 nan 8.380 nan 0.000 0.517 295 H N 2.341 121.303 119.070 -0.181 0.000 2.955 295 H HA 0.221 4.778 4.556 0.002 0.000 0.290 295 H C -2.170 172.904 175.328 -0.423 0.000 1.047 295 H CA -1.191 54.569 56.048 -0.480 0.000 1.484 295 H CB 0.913 30.502 29.762 -0.289 0.000 1.501 295 H HN 0.160 nan 8.280 nan 0.000 0.521 296 P HA 0.115 nan 4.420 nan 0.000 0.278 296 P C -1.068 176.245 177.300 0.021 0.000 1.238 296 P CA -0.325 62.647 63.100 -0.213 0.000 0.794 296 P CB 1.778 33.315 31.700 -0.272 0.000 0.955 297 V N 2.194 122.158 119.914 0.084 0.000 2.817 297 V HA 0.321 4.442 4.120 0.002 0.000 0.303 297 V C -0.228 175.972 176.094 0.176 0.000 1.151 297 V CA -0.673 61.719 62.300 0.153 0.000 0.929 297 V CB 2.312 34.265 31.823 0.218 0.000 1.030 297 V HN 0.477 nan 8.190 nan 0.000 0.427 298 K N 2.399 122.896 120.400 0.162 0.000 2.185 298 K HA 0.400 4.721 4.320 0.002 0.000 0.269 298 K C -0.684 175.982 176.600 0.110 0.000 0.987 298 K CA -0.595 55.767 56.287 0.125 0.000 0.865 298 K CB 1.272 33.812 32.500 0.067 0.000 1.090 298 K HN 0.769 nan 8.250 nan 0.000 0.450 299 D N 4.909 125.337 120.400 0.047 0.000 2.470 299 D HA -0.020 4.621 4.640 0.002 0.000 0.226 299 D C 1.300 177.500 176.300 -0.168 0.000 1.196 299 D CA -0.315 53.557 54.000 -0.213 0.000 0.979 299 D CB 0.611 41.362 40.800 -0.082 0.000 1.059 299 D HN 0.418 nan 8.370 nan 0.000 0.515 300 V N 1.686 121.496 119.914 -0.174 0.000 2.546 300 V HA -0.254 3.867 4.120 0.002 0.000 0.254 300 V C 1.717 177.757 176.094 -0.091 0.000 1.076 300 V CA 1.597 63.841 62.300 -0.094 0.000 1.087 300 V CB -0.618 31.168 31.823 -0.062 0.000 0.674 300 V HN 0.322 nan 8.190 nan 0.000 0.470 301 E N 0.429 120.551 120.200 -0.130 0.000 2.072 301 E HA -0.082 4.269 4.350 0.002 0.000 0.190 301 E C 2.199 178.751 176.600 -0.079 0.000 0.982 301 E CA 1.396 57.733 56.400 -0.104 0.000 0.803 301 E CB -0.064 29.557 29.700 -0.132 0.000 0.755 301 E HN 0.666 nan 8.360 nan 0.000 0.453 302 K N -0.231 120.122 120.400 -0.078 0.000 2.352 302 K HA 0.092 4.413 4.320 0.002 0.000 0.194 302 K C 0.110 176.691 176.600 -0.031 0.000 1.038 302 K CA 0.196 56.453 56.287 -0.050 0.000 1.023 302 K CB 0.434 32.907 32.500 -0.044 0.000 0.840 302 K HN -0.056 nan 8.250 nan 0.000 0.519 303 N N 0.641 119.321 118.700 -0.033 0.000 2.771 303 N HA -0.140 4.601 4.740 0.002 0.000 0.249 303 N C -1.370 174.140 175.510 -0.001 0.000 1.069 303 N CA 0.743 53.784 53.050 -0.015 0.000 0.688 303 N CB -1.113 37.367 38.487 -0.011 0.000 0.928 303 N HN 0.116 nan 8.380 nan 0.000 0.551 304 V N -2.595 117.323 119.914 0.006 0.000 2.925 304 V HA 0.888 5.009 4.120 0.002 0.000 0.311 304 V C 0.134 176.254 176.094 0.043 0.000 1.104 304 V CA -0.890 61.423 62.300 0.021 0.000 0.954 304 V CB 2.397 34.231 31.823 0.018 0.000 1.022 304 V HN -0.028 nan 8.190 nan 0.000 0.427 305 V N 5.186 125.128 119.914 0.046 0.000 2.630 305 V HA 0.678 4.799 4.120 0.002 0.000 0.305 305 V C 0.223 176.356 176.094 0.065 0.000 1.046 305 V CA -0.480 61.855 62.300 0.060 0.000 0.934 305 V CB 1.628 33.475 31.823 0.040 0.000 1.003 305 V HN 1.055 nan 8.190 nan 0.000 0.451 306 M N 3.911 123.562 119.600 0.087 0.000 2.518 306 M HA 0.670 5.151 4.480 0.002 0.000 0.300 306 M C -1.571 174.773 176.300 0.074 0.000 1.175 306 M CA -0.819 54.531 55.300 0.083 0.000 0.890 306 M CB 2.330 34.986 32.600 0.094 0.000 1.710 306 M HN 0.185 nan 8.290 nan 0.000 0.453 307 I N 2.715 123.321 120.570 0.059 0.000 2.342 307 I HA 0.507 4.678 4.170 0.002 0.000 0.291 307 I C 0.440 176.611 176.117 0.089 0.000 1.010 307 I CA 0.070 61.396 61.300 0.042 0.000 1.308 307 I CB 1.076 39.091 38.000 0.025 0.000 1.400 307 I HN 0.921 nan 8.210 nan 0.000 0.488 308 T N 2.409 117.029 114.554 0.110 0.000 2.906 308 T HA 0.837 5.188 4.350 0.002 0.000 0.295 308 T C -0.444 174.359 174.700 0.172 0.000 1.075 308 T CA -0.927 61.275 62.100 0.170 0.000 1.005 308 T CB 2.034 71.049 68.868 0.244 0.000 1.136 308 T HN 0.658 nan 8.240 nan 0.000 0.498 309 A N 2.432 125.374 122.820 0.203 0.000 2.362 309 A HA 0.632 4.953 4.320 0.002 0.000 0.276 309 A C -0.012 177.705 177.584 0.221 0.000 1.153 309 A CA -0.554 51.595 52.037 0.186 0.000 0.813 309 A CB 0.201 19.302 19.000 0.168 0.000 1.081 309 A HN 0.709 nan 8.150 nan 0.000 0.507 310 Q N 1.523 121.435 119.800 0.187 0.000 2.356 310 Q HA 0.452 4.793 4.340 0.002 0.000 0.270 310 Q C -1.384 174.717 176.000 0.168 0.000 1.058 310 Q CA -0.582 55.350 55.803 0.214 0.000 0.802 310 Q CB 2.218 31.028 28.738 0.120 0.000 1.303 310 Q HN 0.757 nan 8.270 nan 0.000 0.444 311 N N 1.903 120.736 118.700 0.221 0.000 2.875 311 N HA 0.178 4.919 4.740 0.002 0.000 0.253 311 N C -2.234 173.384 175.510 0.181 0.000 1.296 311 N CA -0.320 52.800 53.050 0.117 0.000 0.816 311 N CB 0.373 38.837 38.487 -0.039 0.000 1.504 311 N HN 0.764 nan 8.380 nan 0.000 0.582 312 H N -0.570 118.432 119.070 -0.115 0.000 3.163 312 H HA 0.391 4.948 4.556 0.002 0.000 0.298 312 H C 0.190 175.386 175.328 -0.220 0.000 1.187 312 H CA -0.869 55.120 56.048 -0.099 0.000 1.525 312 H CB 0.414 30.119 29.762 -0.094 0.000 2.172 312 H HN 0.233 nan 8.280 nan 0.000 0.397 313 G N 2.098 110.838 108.800 -0.100 0.000 2.777 313 G HA2 0.160 4.121 3.960 0.002 0.000 0.211 313 G HA3 0.160 4.121 3.960 0.002 0.000 0.211 313 G C -0.344 174.259 174.900 -0.496 0.000 1.149 313 G CA 0.081 44.990 45.100 -0.318 0.000 0.785 313 G HN 0.353 nan 8.290 nan 0.000 0.536 314 F N 0.074 120.018 119.950 -0.009 0.000 2.497 314 F HA 0.755 5.283 4.527 0.002 0.000 0.331 314 F C 0.371 176.167 175.800 -0.006 0.000 1.060 314 F CA -0.850 57.135 58.000 -0.025 0.000 0.989 314 F CB 2.222 41.195 39.000 -0.045 0.000 1.245 314 F HN 0.077 nan 8.300 nan 0.000 0.486 315 A N 0.449 123.354 122.820 0.142 0.000 2.572 315 A HA 0.716 5.037 4.320 0.002 0.000 0.295 315 A C -1.785 175.812 177.584 0.023 0.000 1.072 315 A CA -0.728 51.334 52.037 0.042 0.000 0.691 315 A CB 1.268 20.257 19.000 -0.019 0.000 1.291 315 A HN 0.448 nan 8.150 nan 0.000 0.404 316 V N 2.487 122.405 119.914 0.006 0.000 2.408 316 V HA 0.150 4.271 4.120 0.002 0.000 0.267 316 V C 0.080 176.170 176.094 -0.006 0.000 1.047 316 V CA -0.334 61.954 62.300 -0.021 0.000 0.937 316 V CB 1.087 32.878 31.823 -0.054 0.000 0.999 316 V HN 0.850 nan 8.190 nan 0.000 0.472 317 D N 4.308 124.699 120.400 -0.016 0.000 2.349 317 D HA -0.043 4.598 4.640 0.002 0.000 0.266 317 D C 1.247 177.544 176.300 -0.005 0.000 1.293 317 D CA 0.308 54.303 54.000 -0.009 0.000 0.926 317 D CB 0.817 41.610 40.800 -0.013 0.000 1.090 317 D HN 0.777 nan 8.370 nan 0.000 0.502 318 E N 3.139 123.344 120.200 0.007 0.000 2.331 318 E HA -0.218 4.133 4.350 0.002 0.000 0.199 318 E C 1.448 178.052 176.600 0.008 0.000 1.008 318 E CA 0.841 57.249 56.400 0.014 0.000 0.843 318 E CB 0.222 29.936 29.700 0.024 0.000 0.761 318 E HN 0.555 nan 8.360 nan 0.000 0.507 319 A N 0.559 123.381 122.820 0.003 0.000 1.929 319 A HA -0.135 4.186 4.320 0.002 0.000 0.216 319 A C 2.372 179.953 177.584 -0.005 0.000 1.176 319 A CA 1.782 53.820 52.037 0.001 0.000 0.628 319 A CB -0.819 18.181 19.000 -0.000 0.000 0.816 319 A HN 0.449 nan 8.150 nan 0.000 0.444 320 T N -2.520 112.028 114.554 -0.011 0.000 3.148 320 T HA 0.219 4.570 4.350 0.002 0.000 0.253 320 T C 0.413 175.101 174.700 -0.020 0.000 1.134 320 T CA -0.233 61.856 62.100 -0.018 0.000 1.051 320 T CB -0.655 68.198 68.868 -0.026 0.000 0.959 320 T HN 0.007 nan 8.240 nan 0.000 0.525 321 L N 3.662 124.877 121.223 -0.014 0.000 2.667 321 L HA 0.230 4.571 4.340 0.002 0.000 0.278 321 L C -1.773 175.091 176.870 -0.010 0.000 1.217 321 L CA -1.132 53.701 54.840 -0.012 0.000 0.935 321 L CB -0.219 41.841 42.059 0.002 0.000 1.193 321 L HN 0.204 nan 8.230 nan 0.000 0.493 322 P HA 0.116 nan 4.420 nan 0.000 0.272 322 P C 0.042 177.343 177.300 0.001 0.000 1.240 322 P CA -0.359 62.735 63.100 -0.010 0.000 0.791 322 P CB 0.616 32.307 31.700 -0.016 0.000 0.978 323 A N 1.644 124.465 122.820 0.003 0.000 2.119 323 A HA -0.156 4.165 4.320 0.002 0.000 0.217 323 A C 1.503 179.099 177.584 0.019 0.000 1.153 323 A CA 1.342 53.386 52.037 0.010 0.000 0.692 323 A CB -1.454 17.551 19.000 0.007 0.000 0.799 323 A HN 0.794 nan 8.150 nan 0.000 0.458 324 N N -0.955 117.756 118.700 0.019 0.000 2.461 324 N HA 0.131 4.872 4.740 0.002 0.000 0.188 324 N C -0.037 175.504 175.510 0.052 0.000 1.134 324 N CA -0.068 53.002 53.050 0.033 0.000 0.878 324 N CB 0.038 38.541 38.487 0.027 0.000 0.972 324 N HN 0.346 nan 8.380 nan 0.000 0.456 325 L N 2.615 123.864 121.223 0.042 0.000 2.295 325 L HA 0.355 4.696 4.340 0.002 0.000 0.281 325 L C -0.017 176.892 176.870 0.065 0.000 1.018 325 L CA -0.876 53.997 54.840 0.055 0.000 0.841 325 L CB 0.976 43.049 42.059 0.024 0.000 1.218 325 L HN 0.298 nan 8.230 nan 0.000 0.424 326 R N 2.780 123.338 120.500 0.097 0.000 2.573 326 R HA 0.640 4.981 4.340 0.002 0.000 0.272 326 R C -0.966 175.396 176.300 0.104 0.000 1.009 326 R CA -0.787 55.364 56.100 0.084 0.000 1.059 326 R CB 1.329 31.671 30.300 0.070 0.000 1.112 326 R HN 0.192 nan 8.270 nan 0.000 0.517 327 V N 2.051 122.009 119.914 0.073 0.000 2.461 327 V HA 0.100 4.221 4.120 0.002 0.000 0.275 327 V C 1.117 177.249 176.094 0.064 0.000 1.047 327 V CA 0.048 62.395 62.300 0.079 0.000 0.955 327 V CB 1.030 32.882 31.823 0.049 0.000 0.988 327 V HN 1.117 nan 8.190 nan 0.000 0.471 328 T N 0.902 115.521 114.554 0.110 0.000 3.056 328 T HA 0.232 4.583 4.350 0.002 0.000 0.243 328 T C 0.422 174.955 174.700 -0.279 0.000 0.995 328 T CA 0.189 62.280 62.100 -0.015 0.000 1.091 328 T CB 0.144 69.106 68.868 0.156 0.000 0.990 328 T HN 0.640 nan 8.240 nan 0.000 0.464 329 H N 0.171 119.309 119.070 0.114 0.000 2.821 329 H HA 0.810 5.367 4.556 0.002 0.000 0.373 329 H C -1.007 174.348 175.328 0.046 0.000 1.165 329 H CA -0.807 55.307 56.048 0.110 0.000 1.154 329 H CB 1.878 31.773 29.762 0.222 0.000 1.765 329 H HN 0.095 nan 8.280 nan 0.000 0.549 330 K N 0.562 121.056 120.400 0.157 0.000 2.498 330 K HA 0.358 4.679 4.320 0.002 0.000 0.254 330 K C -0.809 175.855 176.600 0.106 0.000 0.933 330 K CA -0.893 55.452 56.287 0.096 0.000 0.806 330 K CB 2.803 35.348 32.500 0.075 0.000 1.301 330 K HN 0.537 nan 8.250 nan 0.000 0.432 331 S N 2.475 118.238 115.700 0.105 0.000 2.498 331 S HA 0.054 4.525 4.470 0.002 0.000 0.281 331 S C 0.902 175.615 174.600 0.187 0.000 1.265 331 S CA -0.473 57.831 58.200 0.174 0.000 1.071 331 S CB 0.210 63.571 63.200 0.268 0.000 0.894 331 S HN 0.502 nan 8.310 nan 0.000 0.491 332 L N 5.930 127.240 121.223 0.145 0.000 2.395 332 L HA 0.205 4.546 4.340 0.002 0.000 0.218 332 L C 1.592 178.592 176.870 0.216 0.000 1.130 332 L CA 1.098 56.010 54.840 0.119 0.000 0.826 332 L CB -0.948 41.144 42.059 0.055 0.000 0.941 332 L HN 0.688 nan 8.230 nan 0.000 0.451 333 F N 0.570 120.520 119.950 -0.001 0.000 2.149 333 F HA -0.097 4.431 4.527 0.001 0.000 0.294 333 F C 1.968 177.783 175.800 0.025 0.000 1.095 333 F CA 1.470 59.416 58.000 -0.091 0.000 1.276 333 F CB -0.425 38.334 39.000 -0.402 0.000 1.023 333 F HN 0.366 nan 8.300 nan 0.000 0.480 334 D N -3.219 117.370 120.400 0.316 0.000 2.520 334 D HA 0.208 4.849 4.640 0.002 0.000 0.223 334 D C 1.522 177.919 176.300 0.162 0.000 1.186 334 D CA 0.801 54.927 54.000 0.211 0.000 0.821 334 D CB -0.074 40.859 40.800 0.222 0.000 1.072 334 D HN 0.275 nan 8.370 nan 0.000 0.518 335 G N 0.782 109.684 108.800 0.170 0.000 2.162 335 G HA2 -0.289 3.672 3.960 0.002 0.000 0.260 335 G HA3 -0.289 3.672 3.960 0.002 0.000 0.260 335 G C 0.554 175.516 174.900 0.103 0.000 0.976 335 G CA 0.717 45.888 45.100 0.118 0.000 0.655 335 G HN 0.869 nan 8.290 nan 0.000 0.533 336 T N -1.399 113.235 114.554 0.134 0.000 2.856 336 T HA 0.550 4.901 4.350 0.002 0.000 0.306 336 T C 0.698 175.438 174.700 0.066 0.000 1.062 336 T CA -0.233 61.924 62.100 0.095 0.000 1.083 336 T CB 1.804 70.742 68.868 0.118 0.000 0.984 336 T HN 1.061 nan 8.240 nan 0.000 0.542 337 L N 2.200 123.441 121.223 0.031 0.000 2.455 337 L HA 0.216 4.557 4.340 0.002 0.000 0.272 337 L C 1.082 177.906 176.870 -0.076 0.000 1.174 337 L CA 0.614 55.464 54.840 0.016 0.000 0.869 337 L CB 0.212 42.295 42.059 0.041 0.000 1.130 337 L HN 0.782 nan 8.230 nan 0.000 0.474 338 Q N 3.430 123.171 119.800 -0.099 0.000 2.471 338 Q HA 0.365 4.706 4.340 0.002 0.000 0.259 338 Q C 0.301 176.018 176.000 -0.470 0.000 0.850 338 Q CA 0.651 56.232 55.803 -0.370 0.000 0.981 338 Q CB 1.225 29.739 28.738 -0.373 0.000 1.180 338 Q HN 0.816 nan 8.270 nan 0.000 0.571 339 G N 1.087 109.909 108.800 0.035 0.000 2.642 339 G HA2 0.732 4.693 3.960 0.002 0.000 0.293 339 G HA3 0.732 4.693 3.960 0.002 0.000 0.293 339 G C -0.958 174.154 174.900 0.354 0.000 1.341 339 G CA -0.539 44.732 45.100 0.285 0.000 0.916 339 G HN 0.105 nan 8.290 nan 0.000 0.474 340 I N -1.816 118.991 120.570 0.395 0.000 2.984 340 I HA 0.583 4.754 4.170 0.002 0.000 0.303 340 I C -1.758 174.572 176.117 0.355 0.000 1.381 340 I CA -1.142 60.345 61.300 0.311 0.000 0.988 340 I CB 2.857 40.987 38.000 0.216 0.000 1.307 340 I HN 0.512 nan 8.210 nan 0.000 0.460 341 H N 2.966 122.161 119.070 0.208 0.000 2.865 341 H HA 0.475 5.032 4.556 0.002 0.000 0.362 341 H C -1.150 174.256 175.328 0.131 0.000 1.114 341 H CA -0.727 55.447 56.048 0.209 0.000 1.208 341 H CB 2.726 32.584 29.762 0.160 0.000 1.727 341 H HN 0.522 nan 8.280 nan 0.000 0.534 342 R N 1.927 122.592 120.500 0.275 0.000 2.389 342 R HA 0.055 4.396 4.340 0.002 0.000 0.295 342 R C 1.144 177.628 176.300 0.308 0.000 1.075 342 R CA 0.214 56.446 56.100 0.219 0.000 1.005 342 R CB 0.726 31.096 30.300 0.117 0.000 0.987 342 R HN 0.762 nan 8.270 nan 0.000 0.452 343 T N -1.793 112.862 114.554 0.169 0.000 2.985 343 T HA -0.126 4.225 4.350 0.002 0.000 0.266 343 T C 1.080 175.837 174.700 0.095 0.000 1.076 343 T CA 1.148 63.314 62.100 0.111 0.000 1.135 343 T CB 0.036 68.942 68.868 0.063 0.000 0.890 343 T HN 0.559 nan 8.240 nan 0.000 0.480 344 D N 0.841 121.297 120.400 0.093 0.000 2.197 344 D HA 0.073 4.714 4.640 0.002 0.000 0.212 344 D C 0.863 177.217 176.300 0.090 0.000 0.963 344 D CA 0.819 54.863 54.000 0.074 0.000 0.864 344 D CB -0.083 40.749 40.800 0.053 0.000 1.009 344 D HN 0.163 nan 8.370 nan 0.000 0.479 345 K N 0.137 120.603 120.400 0.109 0.000 2.258 345 K HA 0.433 4.754 4.320 0.002 0.000 0.236 345 K C -2.436 174.258 176.600 0.157 0.000 1.008 345 K CA -2.613 53.740 56.287 0.110 0.000 0.869 345 K CB 1.052 33.597 32.500 0.074 0.000 1.171 345 K HN -0.098 nan 8.250 nan 0.000 0.447 346 P HA 0.257 nan 4.420 nan 0.000 0.212 346 P C -1.321 176.024 177.300 0.076 0.000 1.816 346 P CA -0.202 62.979 63.100 0.135 0.000 0.944 346 P CB 0.084 31.840 31.700 0.094 0.000 1.896 347 A N 2.047 124.868 122.820 0.000 0.000 2.393 347 A HA 0.847 5.168 4.320 0.002 0.000 0.306 347 A C -1.020 176.482 177.584 -0.137 0.000 1.050 347 A CA -0.672 51.347 52.037 -0.029 0.000 0.724 347 A CB 1.355 20.344 19.000 -0.020 0.000 1.248 347 A HN 0.283 nan 8.150 nan 0.000 0.424 348 F N 0.454 120.252 119.950 -0.253 0.000 2.678 348 F HA 0.808 5.336 4.527 0.002 0.000 0.308 348 F C -0.569 175.296 175.800 0.109 0.000 1.118 348 F CA -0.295 57.625 58.000 -0.134 0.000 0.959 348 F CB 1.547 40.421 39.000 -0.210 0.000 1.305 348 F HN 0.873 nan 8.300 nan 0.000 0.443 349 S N 2.405 118.148 115.700 0.073 0.000 2.533 349 S HA 0.738 5.209 4.470 0.002 0.000 0.271 349 S C -1.941 172.817 174.600 0.263 0.000 1.143 349 S CA -0.630 57.590 58.200 0.035 0.000 0.891 349 S CB 1.887 65.103 63.200 0.028 0.000 1.105 349 S HN 1.003 nan 8.310 nan 0.000 0.468 350 F N 1.914 121.766 119.950 -0.164 0.000 2.508 350 F HA 0.601 5.129 4.527 0.001 0.000 0.325 350 F C 1.180 176.599 175.800 -0.635 0.000 1.090 350 F CA -0.901 56.873 58.000 -0.378 0.000 0.945 350 F CB 2.487 41.331 39.000 -0.260 0.000 1.156 350 F HN 0.820 nan 8.300 nan 0.000 0.463 351 Q N 3.143 122.123 119.800 -1.367 0.000 2.245 351 Q HA 0.238 4.579 4.340 0.002 0.000 0.201 351 Q C 0.722 176.212 176.000 -0.851 0.000 0.955 351 Q CA 1.021 56.134 55.803 -1.151 0.000 0.870 351 Q CB -0.119 27.913 28.738 -1.177 0.000 0.945 351 Q HN 0.836 nan 8.270 nan 0.000 0.461 352 G N -1.051 107.144 108.800 -1.009 0.000 2.535 352 G HA2 0.195 4.156 3.960 0.002 0.000 0.303 352 G HA3 0.195 4.156 3.960 0.002 0.000 0.303 352 G C -1.030 173.925 174.900 0.091 0.000 1.237 352 G CA -0.579 44.364 45.100 -0.262 0.000 0.986 352 G HN 0.376 nan 8.290 nan 0.000 0.494 353 H N 0.961 120.163 119.070 0.221 0.000 2.818 353 H HA 0.166 4.723 4.556 0.002 0.000 0.269 353 H C -1.487 173.976 175.328 0.224 0.000 1.277 353 H CA -1.345 54.823 56.048 0.200 0.000 1.290 353 H CB 1.749 31.602 29.762 0.151 0.000 1.479 353 H HN 0.212 nan 8.280 nan 0.000 0.507 354 P HA -0.180 nan 4.420 nan 0.000 0.221 354 P C 1.534 179.070 177.300 0.394 0.000 1.145 354 P CA 1.030 64.233 63.100 0.173 0.000 0.795 354 P CB 0.378 32.017 31.700 -0.101 0.000 0.775 355 E N -0.091 120.377 120.200 0.446 0.000 2.435 355 E HA 0.009 4.360 4.350 0.002 0.000 0.195 355 E C 1.073 177.803 176.600 0.217 0.000 1.029 355 E CA 0.827 57.436 56.400 0.348 0.000 0.865 355 E CB -0.713 29.184 29.700 0.330 0.000 0.833 355 E HN 0.034 nan 8.360 nan 0.000 0.510 356 A N 1.181 124.158 122.820 0.261 0.000 5.395 356 A HA -0.360 3.961 4.320 0.002 0.000 0.324 356 A C 0.880 178.540 177.584 0.125 0.000 1.813 356 A CA 2.595 54.753 52.037 0.203 0.000 0.714 356 A CB -1.937 17.200 19.000 0.229 0.000 1.374 356 A HN 1.072 nan 8.150 nan 0.000 0.390 357 S N -0.758 115.003 115.700 0.102 0.000 3.530 357 S HA -0.021 4.450 4.470 0.002 0.000 0.472 357 S C -1.953 172.659 174.600 0.020 0.000 0.818 357 S CA 0.883 59.108 58.200 0.043 0.000 1.367 357 S CB -0.935 62.282 63.200 0.028 0.000 0.912 357 S HN 1.096 nan 8.310 nan 0.000 0.672 358 P HA 0.802 nan 4.420 nan 0.000 0.283 358 P C 0.613 177.952 177.300 0.064 0.000 1.278 358 P CA 0.690 63.801 63.100 0.019 0.000 0.834 358 P CB 1.119 32.813 31.700 -0.009 0.000 1.150 359 G N -0.333 108.508 108.800 0.069 0.000 2.371 359 G HA2 0.055 4.016 3.960 0.002 0.000 0.663 359 G HA3 0.055 4.016 3.960 0.002 0.000 0.663 359 G C -3.204 171.764 174.900 0.114 0.000 1.311 359 G CA -0.973 44.180 45.100 0.088 0.000 0.985 359 G HN 0.489 nan 8.290 nan 0.000 0.566 360 P HA 0.237 nan 4.420 nan 0.000 0.265 360 P C 0.313 177.744 177.300 0.219 0.000 1.193 360 P CA 0.170 63.312 63.100 0.070 0.000 0.765 360 P CB -0.010 31.728 31.700 0.063 0.000 0.823 361 H N 0.290 119.403 119.070 0.071 0.000 2.553 361 H HA -0.041 4.516 4.556 0.002 0.000 0.269 361 H C 0.774 176.147 175.328 0.075 0.000 1.011 361 H CA -0.267 55.830 56.048 0.081 0.000 1.150 361 H CB 0.005 29.811 29.762 0.074 0.000 1.339 361 H HN 0.432 nan 8.280 nan 0.000 0.604 362 D N 1.697 122.200 120.400 0.171 0.000 2.149 362 D HA -0.182 4.459 4.640 0.002 0.000 0.194 362 D C 2.049 178.395 176.300 0.077 0.000 1.001 362 D CA 1.395 55.460 54.000 0.109 0.000 0.849 362 D CB -0.149 40.700 40.800 0.082 0.000 0.939 362 D HN 0.472 nan 8.370 nan 0.000 0.449 363 A N 0.077 122.935 122.820 0.063 0.000 2.278 363 A HA 0.409 4.730 4.320 0.002 0.000 0.212 363 A C 2.081 179.662 177.584 -0.005 0.000 1.213 363 A CA 0.929 52.923 52.037 -0.071 0.000 0.840 363 A CB -0.251 18.610 19.000 -0.231 0.000 0.866 363 A HN 0.167 nan 8.150 nan 0.000 0.489 364 A N 2.062 124.958 122.820 0.127 0.000 1.873 364 A HA -0.120 4.201 4.320 0.002 0.000 0.218 364 A C 0.272 178.003 177.584 0.245 0.000 1.193 364 A CA 1.958 54.140 52.037 0.241 0.000 0.629 364 A CB -1.735 17.358 19.000 0.155 0.000 0.826 364 A HN 0.473 nan 8.150 nan 0.000 0.447 365 P HA -0.185 nan 4.420 nan 0.000 0.220 365 P C 1.204 178.553 177.300 0.081 0.000 1.142 365 P CA 0.926 64.084 63.100 0.097 0.000 0.801 365 P CB -0.241 31.486 31.700 0.045 0.000 0.764 366 L N -1.887 119.340 121.223 0.007 0.000 2.043 366 L HA -0.176 4.165 4.340 0.002 0.000 0.212 366 L C 2.463 179.290 176.870 -0.073 0.000 1.075 366 L CA 1.874 56.665 54.840 -0.082 0.000 0.752 366 L CB -1.419 40.479 42.059 -0.269 0.000 0.891 366 L HN -0.118 nan 8.230 nan 0.000 0.432 367 F N 0.061 120.030 119.950 0.032 0.000 2.126 367 F HA -0.253 4.275 4.527 0.002 0.000 0.299 367 F C 2.357 178.199 175.800 0.071 0.000 1.096 367 F CA 1.553 59.591 58.000 0.063 0.000 1.255 367 F CB -0.760 38.310 39.000 0.116 0.000 0.997 367 F HN 0.203 nan 8.300 nan 0.000 0.479 368 D N -1.299 119.248 120.400 0.245 0.000 2.182 368 D HA -0.231 4.410 4.640 0.002 0.000 0.201 368 D C 1.970 178.327 176.300 0.095 0.000 0.986 368 D CA 1.565 55.645 54.000 0.133 0.000 0.847 368 D CB -0.685 40.174 40.800 0.097 0.000 0.942 368 D HN 0.342 nan 8.370 nan 0.000 0.467 369 H N 0.481 119.526 119.070 -0.042 0.000 2.293 369 H HA -0.148 4.409 4.556 0.002 0.000 0.300 369 H C 1.840 177.135 175.328 -0.056 0.000 1.082 369 H CA 1.213 57.160 56.048 -0.168 0.000 1.308 369 H CB -0.742 28.722 29.762 -0.497 0.000 1.375 369 H HN 0.024 nan 8.280 nan 0.000 0.495 370 F N 1.131 120.973 119.950 -0.180 0.000 2.091 370 F HA -0.209 4.319 4.527 0.002 0.000 0.299 370 F C 2.182 177.882 175.800 -0.167 0.000 1.103 370 F CA 1.251 59.164 58.000 -0.144 0.000 1.228 370 F CB -0.757 38.086 39.000 -0.262 0.000 0.984 370 F HN 0.191 nan 8.300 nan 0.000 0.477 371 I N 0.448 120.850 120.570 -0.280 0.000 2.286 371 I HA -0.243 3.928 4.170 0.002 0.000 0.248 371 I C 2.353 178.241 176.117 -0.383 0.000 1.115 371 I CA 1.171 62.178 61.300 -0.487 0.000 1.392 371 I CB -1.564 36.279 38.000 -0.262 0.000 1.065 371 I HN 0.265 nan 8.210 nan 0.000 0.418 372 E N 0.656 120.732 120.200 -0.206 0.000 2.130 372 E HA -0.228 4.123 4.350 0.002 0.000 0.196 372 E C 2.398 178.898 176.600 -0.167 0.000 0.998 372 E CA 1.126 57.441 56.400 -0.141 0.000 0.806 372 E CB -0.053 29.616 29.700 -0.051 0.000 0.738 372 E HN 0.460 nan 8.360 nan 0.000 0.459 373 L N 0.119 121.206 121.223 -0.227 0.000 2.023 373 L HA -0.165 4.176 4.340 0.002 0.000 0.205 373 L C 2.450 179.247 176.870 -0.122 0.000 1.073 373 L CA 0.817 55.566 54.840 -0.151 0.000 0.745 373 L CB -0.332 41.661 42.059 -0.110 0.000 0.900 373 L HN 0.158 nan 8.230 nan 0.000 0.435 374 I N -0.026 120.373 120.570 -0.284 0.000 2.163 374 I HA -0.316 3.855 4.170 0.002 0.000 0.243 374 I C 2.502 178.495 176.117 -0.207 0.000 1.085 374 I CA 1.446 62.561 61.300 -0.308 0.000 1.347 374 I CB -0.270 37.318 38.000 -0.686 0.000 1.044 374 I HN 0.265 nan 8.210 nan 0.000 0.408 375 E N 0.185 120.197 120.200 -0.313 0.000 2.097 375 E HA -0.345 4.006 4.350 0.002 0.000 0.196 375 E C 2.162 178.744 176.600 -0.029 0.000 1.000 375 E CA 1.737 58.044 56.400 -0.154 0.000 0.804 375 E CB -0.199 29.433 29.700 -0.113 0.000 0.740 375 E HN 0.580 nan 8.360 nan 0.000 0.454 376 Q N 0.171 119.958 119.800 -0.022 0.000 2.119 376 Q HA -0.233 4.108 4.340 0.002 0.000 0.201 376 Q C 2.054 178.090 176.000 0.060 0.000 0.972 376 Q CA 1.380 57.194 55.803 0.018 0.000 0.847 376 Q CB -0.376 28.372 28.738 0.018 0.000 0.903 376 Q HN 0.452 nan 8.270 nan 0.000 0.433 377 Y N 0.928 121.200 120.300 -0.046 0.000 2.224 377 Y HA -0.171 4.380 4.550 0.002 0.000 0.289 377 Y C 2.119 178.014 175.900 -0.009 0.000 1.146 377 Y CA 1.785 59.872 58.100 -0.022 0.000 1.182 377 Y CB 0.118 38.559 38.460 -0.032 0.000 0.983 377 Y HN 0.055 nan 8.280 nan 0.000 0.524 378 R N 0.240 120.711 120.500 -0.048 0.000 2.075 378 R HA -0.143 4.198 4.340 0.002 0.000 0.232 378 R C 2.290 178.531 176.300 -0.098 0.000 1.126 378 R CA 1.500 57.541 56.100 -0.097 0.000 0.963 378 R CB -0.298 30.037 30.300 0.057 0.000 0.858 378 R HN 0.215 nan 8.270 nan 0.000 0.435 379 K N 0.234 120.606 120.400 -0.046 0.000 2.286 379 K HA -0.084 4.237 4.320 0.002 0.000 0.203 379 K C 0.085 176.649 176.600 -0.060 0.000 1.045 379 K CA 1.127 57.394 56.287 -0.033 0.000 0.935 379 K CB 0.179 32.672 32.500 -0.012 0.000 0.737 379 K HN 0.125 nan 8.250 nan 0.000 0.460 380 T N 0.000 114.488 114.554 -0.110 0.000 3.816 380 T HA 0.000 4.351 4.350 0.002 0.000 0.228 380 T CA 0.000 62.022 62.100 -0.130 0.000 1.349 380 T CB 0.000 68.816 68.868 -0.087 0.000 0.612 380 T HN 0.000 nan 8.240 nan 0.000 0.658