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 1kee_1_B 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 PGDPAPCDYA DATA SEQUENCE ITAIQKFLET DIPVFGIXLG 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 0.000 176.120 176.117 0.005 0.000 1.063 2 I CA 0.000 61.302 61.300 0.003 0.000 1.566 2 I CB 0.000 38.001 38.000 0.001 0.000 1.214 3 K N 5.440 125.843 120.400 0.006 0.000 2.473 3 K HA 0.542 4.862 4.320 0.000 0.000 0.246 3 K C -0.374 176.233 176.600 0.012 0.000 1.011 3 K CA -0.455 55.837 56.287 0.008 0.000 0.984 3 K CB 1.577 34.080 32.500 0.005 0.000 1.250 3 K HN 0.520 nan 8.250 nan 0.000 0.454 4 S N 1.331 117.041 115.700 0.017 0.000 2.600 4 S HA 0.598 5.068 4.470 0.000 0.000 0.265 4 S C -0.292 174.324 174.600 0.027 0.000 1.325 4 S CA -0.552 57.665 58.200 0.028 0.000 1.002 4 S CB 1.142 64.365 63.200 0.038 0.000 0.921 4 S HN 0.669 nan 8.310 nan 0.000 0.554 5 A N 0.995 123.837 122.820 0.038 0.000 2.589 5 A HA 0.703 5.023 4.320 0.000 0.000 0.296 5 A C -1.629 175.975 177.584 0.033 0.000 1.062 5 A CA -0.660 51.391 52.037 0.024 0.000 0.686 5 A CB 1.158 20.163 19.000 0.007 0.000 1.282 5 A HN 0.787 nan 8.150 nan 0.000 0.404 6 L N 1.462 122.689 121.223 0.007 0.000 2.434 6 L HA 0.943 5.283 4.340 0.000 0.000 0.260 6 L C -2.031 174.816 176.870 -0.039 0.000 0.983 6 L CA -0.625 54.196 54.840 -0.033 0.000 0.820 6 L CB 2.058 44.104 42.059 -0.021 0.000 1.361 6 L HN 1.023 nan 8.230 nan 0.000 0.410 7 L N 4.822 126.022 121.223 -0.038 0.000 2.381 7 L HA 0.877 5.217 4.340 0.000 0.000 0.274 7 L C -1.599 175.308 176.870 0.063 0.000 0.988 7 L CA -0.341 54.505 54.840 0.010 0.000 0.824 7 L CB 2.043 44.104 42.059 0.004 0.000 1.263 7 L HN 0.472 nan 8.230 nan 0.000 0.410 8 V N 5.878 125.814 119.914 0.037 0.000 2.540 8 V HA 0.513 4.633 4.120 0.000 0.000 0.302 8 V C 0.040 176.173 176.094 0.064 0.000 1.035 8 V CA -0.602 61.726 62.300 0.046 0.000 0.873 8 V CB 1.736 33.562 31.823 0.005 0.000 0.992 8 V HN 0.706 nan 8.190 nan 0.000 0.428 9 L N 2.241 123.522 121.223 0.096 0.000 2.387 9 L HA 0.478 4.819 4.340 0.000 0.000 0.266 9 L C 1.593 178.500 176.870 0.062 0.000 1.059 9 L CA -0.476 54.416 54.840 0.087 0.000 0.801 9 L CB 1.285 43.422 42.059 0.130 0.000 1.223 9 L HN 0.688 nan 8.230 nan 0.000 0.456 10 E N 0.777 121.015 120.200 0.064 0.000 2.114 10 E HA -0.287 4.063 4.350 0.000 0.000 0.199 10 E C 1.131 177.760 176.600 0.049 0.000 1.008 10 E CA 2.063 58.500 56.400 0.062 0.000 0.810 10 E CB 0.052 29.796 29.700 0.073 0.000 0.739 10 E HN 0.781 nan 8.360 nan 0.000 0.456 11 D N -1.309 119.120 120.400 0.049 0.000 2.378 11 D HA -0.068 4.572 4.640 0.000 0.000 0.222 11 D C 1.293 177.605 176.300 0.020 0.000 0.980 11 D CA 1.092 55.113 54.000 0.035 0.000 0.907 11 D CB 0.007 40.829 40.800 0.036 0.000 0.899 11 D HN 0.318 nan 8.370 nan 0.000 0.527 12 G N -1.006 107.806 108.800 0.019 0.000 2.194 12 G HA2 -0.247 3.713 3.960 0.000 0.000 0.236 12 G HA3 -0.247 3.713 3.960 0.000 0.000 0.236 12 G C 0.381 175.263 174.900 -0.030 0.000 0.987 12 G CA 0.165 45.265 45.100 0.000 0.000 0.635 12 G HN 0.450 nan 8.290 nan 0.000 0.520 13 T N 2.291 116.826 114.554 -0.033 0.000 2.817 13 T HA 0.437 4.787 4.350 0.000 0.000 0.295 13 T C 0.375 174.952 174.700 -0.204 0.000 0.958 13 T CA 0.597 62.618 62.100 -0.132 0.000 1.157 13 T CB 0.778 69.597 68.868 -0.082 0.000 0.898 13 T HN 0.521 nan 8.240 nan 0.000 0.536 14 Q N 2.276 121.860 119.800 -0.359 0.000 2.274 14 Q HA 0.568 4.908 4.340 0.000 0.000 0.260 14 Q C -1.133 174.443 176.000 -0.707 0.000 0.974 14 Q CA -0.610 54.959 55.803 -0.391 0.000 0.876 14 Q CB 1.706 30.279 28.738 -0.275 0.000 1.297 14 Q HN 0.580 nan 8.270 nan 0.000 0.446 15 F N 1.617 121.363 119.950 -0.340 0.000 2.496 15 F HA 0.304 4.831 4.527 0.000 0.000 0.341 15 F C -0.079 175.512 175.800 -0.348 0.000 1.134 15 F CA -0.826 57.028 58.000 -0.243 0.000 0.968 15 F CB 1.155 40.071 39.000 -0.141 0.000 1.205 15 F HN 0.430 nan 8.300 nan 0.000 0.436 16 H N 2.180 121.302 119.070 0.087 0.000 2.517 16 H HA 0.713 5.269 4.556 0.000 0.000 0.317 16 H C 0.259 175.614 175.328 0.045 0.000 1.080 16 H CA -0.360 55.717 56.048 0.048 0.000 1.301 16 H CB 1.781 31.547 29.762 0.007 0.000 1.425 16 H HN 0.870 nan 8.280 nan 0.000 0.471 17 G N 1.949 110.824 108.800 0.125 0.000 2.896 17 G HA2 0.339 4.299 3.960 0.000 0.000 0.247 17 G HA3 0.339 4.299 3.960 0.000 0.000 0.247 17 G C -1.018 173.908 174.900 0.043 0.000 1.187 17 G CA -0.891 44.250 45.100 0.069 0.000 0.837 17 G HN 0.567 nan 8.290 nan 0.000 0.559 18 R N -0.513 119.997 120.500 0.017 0.000 2.670 18 R HA 0.744 5.084 4.340 0.000 0.000 0.289 18 R C -0.398 175.902 176.300 -0.001 0.000 0.965 18 R CA -0.289 55.817 56.100 0.009 0.000 0.899 18 R CB 1.868 32.170 30.300 0.004 0.000 1.173 18 R HN 0.780 nan 8.270 nan 0.000 0.456 19 A N 4.273 127.094 122.820 0.002 0.000 2.450 19 A HA 0.310 4.630 4.320 0.000 0.000 0.255 19 A C 0.817 178.398 177.584 -0.005 0.000 1.096 19 A CA -0.574 51.461 52.037 -0.003 0.000 0.778 19 A CB -0.296 18.704 19.000 0.001 0.000 1.031 19 A HN 0.891 nan 8.150 nan 0.000 0.494 20 I N -0.047 120.518 120.570 -0.009 0.000 4.338 20 I HA 0.478 4.649 4.170 0.000 0.000 0.329 20 I C 0.678 176.797 176.117 0.003 0.000 1.378 20 I CA 0.166 61.463 61.300 -0.006 0.000 1.170 20 I CB 0.312 38.302 38.000 -0.016 0.000 1.206 20 I HN 0.549 nan 8.210 nan 0.000 0.432 21 G N 1.136 109.937 108.800 0.002 0.000 3.302 21 G HA2 0.761 4.721 3.960 0.000 0.000 0.170 21 G HA3 0.761 4.721 3.960 0.000 0.000 0.170 21 G C -0.621 174.280 174.900 0.002 0.000 1.119 21 G CA -0.183 44.922 45.100 0.008 0.000 0.826 21 G HN 0.286 nan 8.290 nan 0.000 0.646 22 A N -0.550 122.269 122.820 -0.002 0.000 2.386 22 A HA 0.586 4.906 4.320 0.000 0.000 0.248 22 A C 0.521 178.101 177.584 -0.007 0.000 1.082 22 A CA 0.145 52.178 52.037 -0.007 0.000 0.789 22 A CB -0.143 18.850 19.000 -0.012 0.000 1.025 22 A HN 0.527 nan 8.150 nan 0.000 0.490 23 T N 0.922 115.473 114.554 -0.006 0.000 2.884 23 T HA 0.586 4.936 4.350 0.000 0.000 0.298 23 T C 0.677 175.374 174.700 -0.006 0.000 0.998 23 T CA 0.880 62.978 62.100 -0.004 0.000 1.124 23 T CB 0.878 69.744 68.868 -0.003 0.000 0.931 23 T HN 1.823 nan 8.240 nan 0.000 0.531 24 G N 1.643 110.440 108.800 -0.005 0.000 2.320 24 G HA2 0.376 4.336 3.960 0.000 0.000 0.274 24 G HA3 0.376 4.336 3.960 0.000 0.000 0.274 24 G C -0.858 174.038 174.900 -0.007 0.000 1.324 24 G CA -0.281 44.816 45.100 -0.005 0.000 0.957 24 G HN 1.117 nan 8.290 nan 0.000 0.481 25 S N -1.005 114.690 115.700 -0.008 0.000 2.599 25 S HA 0.995 5.465 4.470 0.000 0.000 0.294 25 S C -0.274 174.313 174.600 -0.022 0.000 1.094 25 S CA 0.458 58.650 58.200 -0.013 0.000 0.931 25 S CB 1.997 65.194 63.200 -0.005 0.000 1.093 25 S HN 2.499 nan 8.310 nan 0.000 0.488 26 A N 1.367 124.165 122.820 -0.036 0.000 2.455 26 A HA 0.770 5.090 4.320 0.000 0.000 0.300 26 A C -1.275 176.254 177.584 -0.090 0.000 1.040 26 A CA -0.741 51.262 52.037 -0.056 0.000 0.697 26 A CB 1.622 20.586 19.000 -0.060 0.000 1.265 26 A HN 1.193 nan 8.150 nan 0.000 0.407 27 V N 1.058 120.892 119.914 -0.134 0.000 2.638 27 V HA 0.933 5.053 4.120 0.000 0.000 0.306 27 V C 0.496 176.286 176.094 -0.507 0.000 1.052 27 V CA 0.310 62.459 62.300 -0.253 0.000 0.885 27 V CB 1.441 33.172 31.823 -0.155 0.000 0.999 27 V HN 1.772 nan 8.190 nan 0.000 0.424 28 G N 2.716 111.098 108.800 -0.696 0.000 2.430 28 G HA2 0.495 4.455 3.960 0.000 0.000 0.300 28 G HA3 0.495 4.455 3.960 0.000 0.000 0.300 28 G C -1.581 172.969 174.900 -0.584 0.000 1.330 28 G CA -0.642 43.952 45.100 -0.843 0.000 0.813 28 G HN 0.740 nan 8.290 nan 0.000 0.487 29 E N -0.433 119.609 120.200 -0.264 0.000 2.338 29 E HA 0.473 4.823 4.350 0.000 0.000 0.272 29 E C -0.422 176.142 176.600 -0.059 0.000 1.029 29 E CA -0.487 55.900 56.400 -0.022 0.000 0.872 29 E CB 1.273 31.053 29.700 0.134 0.000 1.015 29 E HN 0.241 nan 8.360 nan 0.000 0.417 30 V N 5.420 125.309 119.914 -0.040 0.000 2.439 30 V HA 0.354 4.474 4.120 0.000 0.000 0.282 30 V C 0.066 176.126 176.094 -0.057 0.000 1.039 30 V CA -0.435 61.826 62.300 -0.065 0.000 0.913 30 V CB 1.038 32.822 31.823 -0.066 0.000 0.983 30 V HN 0.585 nan 8.190 nan 0.000 0.460 31 V N 2.465 122.307 119.914 -0.121 0.000 3.078 31 V HA 0.803 4.923 4.120 0.000 0.000 0.311 31 V C -0.914 175.085 176.094 -0.158 0.000 1.138 31 V CA -1.061 61.108 62.300 -0.220 0.000 1.007 31 V CB 2.030 33.535 31.823 -0.529 0.000 1.045 31 V HN 0.742 nan 8.190 nan 0.000 0.432 32 F N 0.951 120.788 119.950 -0.187 0.000 2.508 32 F HA 0.804 5.331 4.527 0.000 0.000 0.325 32 F C -0.597 175.184 175.800 -0.033 0.000 1.090 32 F CA -0.925 57.003 58.000 -0.121 0.000 0.945 32 F CB 1.636 40.572 39.000 -0.107 0.000 1.156 32 F HN 0.654 nan 8.300 nan 0.000 0.463 33 N N 1.637 120.435 118.700 0.163 0.000 2.354 33 N HA 0.195 4.935 4.740 0.000 0.000 0.287 33 N C 0.185 175.844 175.510 0.248 0.000 1.016 33 N CA -0.111 53.049 53.050 0.182 0.000 0.871 33 N CB 2.163 40.711 38.487 0.101 0.000 1.299 33 N HN 0.921 nan 8.380 nan 0.000 0.482 34 T N -1.019 113.705 114.554 0.283 0.000 3.169 34 T HA 0.131 4.481 4.350 0.000 0.000 0.250 34 T C 0.128 174.944 174.700 0.192 0.000 1.111 34 T CA -0.208 62.043 62.100 0.251 0.000 1.010 34 T CB -0.334 68.700 68.868 0.277 0.000 0.984 34 T HN 0.279 nan 8.240 nan 0.000 0.537 35 S N 2.133 117.940 115.700 0.179 0.000 2.481 35 S HA 0.276 4.747 4.470 0.000 0.000 0.282 35 S C 1.130 175.806 174.600 0.127 0.000 1.243 35 S CA -0.409 57.875 58.200 0.139 0.000 1.078 35 S CB 0.486 63.764 63.200 0.129 0.000 0.916 35 S HN 0.405 nan 8.310 nan 0.000 0.495 36 M N 2.078 121.710 119.600 0.053 0.000 2.374 36 M HA -0.052 4.428 4.480 0.000 0.000 0.264 36 M C 1.133 177.416 176.300 -0.029 0.000 1.067 36 M CA 0.751 56.010 55.300 -0.070 0.000 1.103 36 M CB -0.270 32.168 32.600 -0.271 0.000 1.402 36 M HN 0.769 nan 8.290 nan 0.000 0.444 37 T N -4.003 110.563 114.554 0.020 0.000 2.901 37 T HA 0.678 5.028 4.350 0.000 0.000 0.293 37 T C 0.600 175.308 174.700 0.012 0.000 1.084 37 T CA -0.160 61.956 62.100 0.028 0.000 1.008 37 T CB 2.049 70.899 68.868 -0.031 0.000 1.170 37 T HN 0.326 nan 8.240 nan 0.000 0.509 38 G N 0.551 109.290 108.800 -0.101 0.000 2.131 38 G HA2 -0.304 3.656 3.960 0.000 0.000 0.223 38 G HA3 -0.304 3.656 3.960 0.000 0.000 0.223 38 G C 0.467 175.272 174.900 -0.158 0.000 0.990 38 G CA 0.688 45.689 45.100 -0.165 0.000 0.671 38 G HN 1.373 nan 8.290 nan 0.000 0.521 39 Y N -1.026 119.265 120.300 -0.015 0.000 2.193 39 Y HA -0.156 4.394 4.550 0.000 0.000 0.285 39 Y C 2.445 178.321 175.900 -0.039 0.000 1.166 39 Y CA 2.115 60.203 58.100 -0.020 0.000 1.181 39 Y CB -0.628 37.825 38.460 -0.012 0.000 0.976 39 Y HN 0.446 nan 8.280 nan 0.000 0.520 40 Q N 0.626 120.183 119.800 -0.404 0.000 2.046 40 Q HA -0.211 4.129 4.340 0.000 0.000 0.200 40 Q C 1.854 177.792 176.000 -0.104 0.000 0.975 40 Q CA 1.967 57.636 55.803 -0.223 0.000 0.836 40 Q CB -0.028 28.459 28.738 -0.419 0.000 0.896 40 Q HN 0.644 nan 8.270 nan 0.000 0.428 41 E N 0.476 120.592 120.200 -0.139 0.000 2.160 41 E HA -0.167 4.183 4.350 0.000 0.000 0.195 41 E C 1.808 178.428 176.600 0.033 0.000 0.991 41 E CA 1.210 57.575 56.400 -0.058 0.000 0.810 41 E CB -0.074 29.578 29.700 -0.080 0.000 0.742 41 E HN 0.414 nan 8.360 nan 0.000 0.466 42 I N 0.146 120.749 120.570 0.055 0.000 2.252 42 I HA -0.245 3.926 4.170 0.000 0.000 0.245 42 I C 2.000 178.223 176.117 0.177 0.000 1.102 42 I CA 0.848 62.244 61.300 0.160 0.000 1.385 42 I CB -0.074 37.985 38.000 0.097 0.000 1.064 42 I HN 0.108 nan 8.210 nan 0.000 0.414 43 L N 0.155 121.439 121.223 0.101 0.000 2.131 43 L HA -0.182 4.158 4.340 0.000 0.000 0.210 43 L C 2.292 179.264 176.870 0.170 0.000 1.092 43 L CA 1.763 56.669 54.840 0.109 0.000 0.759 43 L CB -0.728 41.408 42.059 0.128 0.000 0.903 43 L HN 0.413 nan 8.230 nan 0.000 0.435 44 T N -4.562 110.089 114.554 0.161 0.000 3.188 44 T HA 0.011 4.362 4.350 0.000 0.000 0.250 44 T C 0.371 175.197 174.700 0.210 0.000 1.077 44 T CA -0.400 61.816 62.100 0.194 0.000 0.967 44 T CB -0.343 68.608 68.868 0.139 0.000 1.006 44 T HN 0.001 nan 8.240 nan 0.000 0.552 45 D N 2.460 122.989 120.400 0.214 0.000 2.316 45 D HA 0.263 4.903 4.640 0.000 0.000 0.245 45 D C -1.551 174.785 176.300 0.060 0.000 1.171 45 D CA -2.677 51.387 54.000 0.107 0.000 0.856 45 D CB 1.876 42.749 40.800 0.122 0.000 1.090 45 D HN -0.021 nan 8.370 nan 0.000 0.476 46 P HA -0.147 nan 4.420 nan 0.000 0.216 46 P C 1.190 178.430 177.300 -0.099 0.000 1.150 46 P CA 0.960 63.788 63.100 -0.453 0.000 0.843 46 P CB 0.164 31.491 31.700 -0.623 0.000 0.787 47 S N -1.929 113.699 115.700 -0.120 0.000 2.462 47 S HA -0.180 4.290 4.470 0.000 0.000 0.243 47 S C 1.136 175.664 174.600 -0.119 0.000 1.003 47 S CA 1.103 59.221 58.200 -0.136 0.000 0.970 47 S CB -1.102 61.965 63.200 -0.222 0.000 0.762 47 S HN 0.243 nan 8.310 nan 0.000 0.510 48 Y N 1.493 121.854 120.300 0.100 0.000 2.461 48 Y HA 0.355 4.905 4.550 0.000 0.000 0.277 48 Y C 1.280 177.253 175.900 0.122 0.000 1.182 48 Y CA -0.935 57.228 58.100 0.104 0.000 1.276 48 Y CB -0.458 38.051 38.460 0.082 0.000 1.087 48 Y HN 0.056 nan 8.280 nan 0.000 0.519 49 S N 0.938 116.797 115.700 0.265 0.000 2.552 49 S HA 0.057 4.527 4.470 0.000 0.000 0.289 49 S C 1.007 175.723 174.600 0.194 0.000 1.304 49 S CA -0.073 58.271 58.200 0.240 0.000 1.063 49 S CB 0.110 63.449 63.200 0.231 0.000 0.848 49 S HN 0.619 nan 8.310 nan 0.000 0.499 50 R N 0.743 121.334 120.500 0.151 0.000 4.000 50 R HA -0.171 4.169 4.340 0.000 0.000 0.362 50 R C -0.326 176.006 176.300 0.054 0.000 1.183 50 R CA 1.070 57.242 56.100 0.119 0.000 1.011 50 R CB -1.737 28.707 30.300 0.239 0.000 1.501 50 R HN 0.727 nan 8.270 nan 0.000 0.553 51 Q N 0.341 120.191 119.800 0.084 0.000 2.309 51 Q HA 0.536 4.876 4.340 0.000 0.000 0.264 51 Q C -0.314 175.669 176.000 -0.028 0.000 1.008 51 Q CA -0.725 55.107 55.803 0.048 0.000 0.853 51 Q CB 1.900 30.742 28.738 0.173 0.000 1.314 51 Q HN 0.134 nan 8.270 nan 0.000 0.448 52 I N 2.841 123.356 120.570 -0.092 0.000 2.297 52 I HA 0.163 4.333 4.170 0.000 0.000 0.291 52 I C -0.501 175.527 176.117 -0.148 0.000 1.033 52 I CA -0.620 60.608 61.300 -0.120 0.000 1.253 52 I CB 1.058 38.978 38.000 -0.134 0.000 1.396 52 I HN 0.251 nan 8.210 nan 0.000 0.476 53 V N 5.669 125.473 119.914 -0.182 0.000 2.432 53 V HA 0.208 4.328 4.120 0.000 0.000 0.271 53 V C 0.429 176.413 176.094 -0.183 0.000 1.046 53 V CA -0.266 61.884 62.300 -0.249 0.000 0.945 53 V CB 0.874 32.454 31.823 -0.406 0.000 0.992 53 V HN 0.670 nan 8.190 nan 0.000 0.471 54 T N 7.084 121.544 114.554 -0.156 0.000 2.771 54 T HA 0.634 4.984 4.350 0.000 0.000 0.281 54 T C -0.285 174.383 174.700 -0.053 0.000 0.982 54 T CA -0.312 61.721 62.100 -0.111 0.000 0.978 54 T CB 0.800 69.608 68.868 -0.102 0.000 0.930 54 T HN 0.383 nan 8.240 nan 0.000 0.447 55 L N 3.117 124.306 121.223 -0.055 0.000 2.307 55 L HA 0.373 4.713 4.340 0.000 0.000 0.284 55 L C 1.969 178.836 176.870 -0.004 0.000 1.023 55 L CA -0.861 53.981 54.840 0.004 0.000 0.810 55 L CB 1.456 43.526 42.059 0.019 0.000 1.231 55 L HN 0.790 nan 8.230 nan 0.000 0.423 56 T N -0.801 113.787 114.554 0.056 0.000 2.857 56 T HA -0.177 4.173 4.350 0.000 0.000 0.266 56 T C 0.687 175.404 174.700 0.027 0.000 1.048 56 T CA 0.643 62.755 62.100 0.019 0.000 1.139 56 T CB -0.264 68.634 68.868 0.050 0.000 0.874 56 T HN 0.343 nan 8.240 nan 0.000 0.455 57 Y N 5.470 125.765 120.300 -0.008 0.000 2.605 57 Y HA 0.233 4.783 4.550 0.000 0.000 0.336 57 Y C -1.446 174.418 175.900 -0.060 0.000 1.111 57 Y CA -3.202 54.892 58.100 -0.010 0.000 1.422 57 Y CB 0.703 39.184 38.460 0.036 0.000 1.193 57 Y HN 0.016 nan 8.280 nan 0.000 0.526 58 P HA -0.236 nan 4.420 nan 0.000 0.215 58 P C -0.193 176.638 177.300 -0.780 0.000 1.163 58 P CA 1.708 64.362 63.100 -0.743 0.000 0.894 58 P CB 0.035 31.302 31.700 -0.722 0.000 0.791 59 H N 0.181 118.752 119.070 -0.832 0.000 2.820 59 H HA 0.215 4.771 4.556 0.000 0.000 0.278 59 H C 0.162 175.394 175.328 -0.160 0.000 1.142 59 H CA -0.302 55.532 56.048 -0.357 0.000 1.346 59 H CB 0.046 29.713 29.762 -0.158 0.000 1.438 59 H HN 0.062 nan 8.280 nan 0.000 0.473 60 I N 1.836 122.336 120.570 -0.117 0.000 2.355 60 I HA 0.219 4.390 4.170 0.000 0.000 0.288 60 I C 1.266 177.088 176.117 -0.492 0.000 0.999 60 I CA -0.095 61.031 61.300 -0.290 0.000 1.163 60 I CB 1.112 38.939 38.000 -0.288 0.000 1.316 60 I HN 0.891 nan 8.210 nan 0.000 0.454 61 G N 5.273 113.600 108.800 -0.788 0.000 2.227 61 G HA2 -0.227 3.733 3.960 0.000 0.000 0.168 61 G HA3 -0.227 3.733 3.960 0.000 0.000 0.168 61 G C 0.795 175.659 174.900 -0.059 0.000 1.006 61 G CA -0.322 44.463 45.100 -0.524 0.000 0.684 61 G HN 0.449 nan 8.290 nan 0.000 0.489 62 N N 0.563 119.283 118.700 0.033 0.000 2.192 62 N HA -0.119 4.621 4.740 0.000 0.000 0.188 62 N C 2.349 177.924 175.510 0.110 0.000 1.013 62 N CA 2.161 55.261 53.050 0.083 0.000 0.863 62 N CB -0.245 38.308 38.487 0.110 0.000 0.990 62 N HN 1.115 nan 8.380 nan 0.000 0.430 63 V N -4.037 115.997 119.914 0.200 0.000 3.621 63 V HA 0.529 4.649 4.120 0.000 0.000 0.285 63 V C 1.145 177.279 176.094 0.067 0.000 1.346 63 V CA 0.245 62.606 62.300 0.101 0.000 1.104 63 V CB -0.422 31.417 31.823 0.027 0.000 0.913 63 V HN 0.339 nan 8.190 nan 0.000 0.432 64 G N 1.413 110.294 108.800 0.135 0.000 2.512 64 G HA2 -0.077 3.883 3.960 0.000 0.000 0.254 64 G HA3 -0.077 3.883 3.960 0.000 0.000 0.254 64 G C 0.091 174.998 174.900 0.011 0.000 1.199 64 G CA 0.664 45.800 45.100 0.061 0.000 0.941 64 G HN 1.843 nan 8.290 nan 0.000 0.569 65 T N -2.112 112.376 114.554 -0.109 0.000 2.843 65 T HA 0.736 5.086 4.350 0.000 0.000 0.302 65 T C -0.744 173.838 174.700 -0.196 0.000 1.232 65 T CA 0.229 62.168 62.100 -0.268 0.000 1.009 65 T CB 2.154 70.679 68.868 -0.571 0.000 1.254 65 T HN 2.476 nan 8.240 nan 0.000 0.504 66 N N -0.936 117.633 118.700 -0.218 0.000 2.636 66 N HA 0.323 5.063 4.740 0.000 0.000 0.261 66 N C -0.455 175.007 175.510 -0.080 0.000 1.195 66 N CA -0.743 52.235 53.050 -0.119 0.000 0.902 66 N CB 0.981 39.390 38.487 -0.131 0.000 1.627 66 N HN 0.358 nan 8.380 nan 0.000 0.491 67 D N 0.842 121.244 120.400 0.004 0.000 2.190 67 D HA -0.140 4.500 4.640 0.000 0.000 0.200 67 D C 1.773 178.084 176.300 0.019 0.000 0.992 67 D CA 1.946 55.975 54.000 0.049 0.000 0.854 67 D CB -0.387 40.461 40.800 0.080 0.000 0.936 67 D HN 0.720 nan 8.370 nan 0.000 0.462 68 A N 0.633 123.441 122.820 -0.020 0.000 2.015 68 A HA -0.140 4.180 4.320 0.000 0.000 0.219 68 A C 1.275 178.766 177.584 -0.156 0.000 1.163 68 A CA 1.185 53.187 52.037 -0.058 0.000 0.646 68 A CB -0.072 18.881 19.000 -0.079 0.000 0.806 68 A HN -0.004 nan 8.150 nan 0.000 0.448 69 D N 0.623 120.912 120.400 -0.185 0.000 2.336 69 D HA 0.103 4.744 4.640 0.000 0.000 0.228 69 D C -0.212 176.012 176.300 -0.127 0.000 1.120 69 D CA 0.174 54.043 54.000 -0.218 0.000 0.839 69 D CB 0.058 40.673 40.800 -0.307 0.000 0.932 69 D HN 0.555 nan 8.370 nan 0.000 0.509 70 E N 0.880 121.055 120.200 -0.042 0.000 2.146 70 E HA 0.097 4.447 4.350 0.000 0.000 0.282 70 E C 0.624 177.250 176.600 0.043 0.000 0.989 70 E CA -0.275 56.143 56.400 0.029 0.000 0.799 70 E CB 1.504 31.260 29.700 0.093 0.000 1.088 70 E HN -0.069 nan 8.360 nan 0.000 0.397 71 E N 0.978 121.202 120.200 0.041 0.000 2.435 71 E HA -0.019 4.331 4.350 0.000 0.000 0.195 71 E C 0.549 177.178 176.600 0.048 0.000 1.029 71 E CA 0.361 56.779 56.400 0.030 0.000 0.865 71 E CB 0.352 30.055 29.700 0.005 0.000 0.833 71 E HN 0.488 nan 8.360 nan 0.000 0.510 72 S N -1.730 114.031 115.700 0.101 0.000 2.752 72 S HA 0.215 4.685 4.470 0.000 0.000 0.284 72 S C 0.804 175.513 174.600 0.182 0.000 1.189 72 S CA -0.020 58.261 58.200 0.135 0.000 0.835 72 S CB 1.111 64.388 63.200 0.127 0.000 1.192 72 S HN -0.074 nan 8.310 nan 0.000 0.506 73 S N -0.125 115.697 115.700 0.204 0.000 2.515 73 S HA 0.129 4.599 4.470 0.000 0.000 0.231 73 S C 0.577 175.290 174.600 0.189 0.000 0.987 73 S CA 0.774 59.082 58.200 0.179 0.000 0.936 73 S CB -0.908 62.380 63.200 0.147 0.000 0.766 73 S HN 0.977 nan 8.310 nan 0.000 0.528 74 Q N -1.175 118.754 119.800 0.216 0.000 2.854 74 Q HA 0.648 4.988 4.340 0.000 0.000 0.331 74 Q C -1.667 174.328 176.000 -0.009 0.000 0.859 74 Q CA -1.220 54.634 55.803 0.085 0.000 0.787 74 Q CB 1.334 30.056 28.738 -0.026 0.000 1.410 74 Q HN -0.018 nan 8.270 nan 0.000 0.510 75 V N 1.928 121.750 119.914 -0.154 0.000 2.383 75 V HA 0.176 4.296 4.120 0.000 0.000 0.275 75 V C 0.376 176.350 176.094 -0.200 0.000 1.036 75 V CA -0.318 61.911 62.300 -0.119 0.000 0.889 75 V CB 0.739 32.446 31.823 -0.193 0.000 0.985 75 V HN 0.735 nan 8.190 nan 0.000 0.459 76 H N 2.934 122.050 119.070 0.075 0.000 2.520 76 H HA 0.266 4.822 4.556 0.000 0.000 0.279 76 H C 1.373 176.766 175.328 0.108 0.000 0.990 76 H CA 0.673 56.781 56.048 0.101 0.000 1.288 76 H CB 0.606 30.440 29.762 0.120 0.000 1.446 76 H HN 0.683 nan 8.280 nan 0.000 0.538 77 A N 1.713 124.638 122.820 0.175 0.000 2.546 77 A HA -0.058 4.263 4.320 0.000 0.000 0.243 77 A C 1.522 179.127 177.584 0.035 0.000 1.063 77 A CA -0.026 52.068 52.037 0.095 0.000 0.757 77 A CB 0.543 19.548 19.000 0.008 0.000 0.991 77 A HN 0.231 nan 8.150 nan 0.000 0.503 78 Q N 1.553 121.363 119.800 0.017 0.000 2.123 78 Q HA 0.179 4.519 4.340 0.000 0.000 0.199 78 Q C 0.753 176.728 176.000 -0.041 0.000 0.966 78 Q CA 1.837 57.629 55.803 -0.019 0.000 0.845 78 Q CB -0.068 28.636 28.738 -0.056 0.000 0.907 78 Q HN 1.079 nan 8.270 nan 0.000 0.439 79 G N -1.086 107.680 108.800 -0.056 0.000 2.623 79 G HA2 0.493 4.453 3.960 0.000 0.000 0.290 79 G HA3 0.493 4.453 3.960 0.000 0.000 0.290 79 G C -2.287 172.565 174.900 -0.080 0.000 1.437 79 G CA -0.586 44.475 45.100 -0.064 0.000 0.798 79 G HN 0.112 nan 8.290 nan 0.000 0.488 80 L N 0.574 121.753 121.223 -0.074 0.000 2.381 80 L HA 0.793 5.133 4.340 0.000 0.000 0.274 80 L C -1.010 175.802 176.870 -0.097 0.000 0.988 80 L CA -0.749 54.040 54.840 -0.085 0.000 0.824 80 L CB 2.164 44.190 42.059 -0.056 0.000 1.263 80 L HN 0.386 nan 8.230 nan 0.000 0.410 81 V N 6.692 126.533 119.914 -0.121 0.000 2.407 81 V HA 0.566 4.687 4.120 0.000 0.000 0.291 81 V C -0.013 175.998 176.094 -0.139 0.000 1.018 81 V CA -0.405 61.811 62.300 -0.140 0.000 0.842 81 V CB 1.183 32.896 31.823 -0.184 0.000 0.996 81 V HN 0.759 nan 8.190 nan 0.000 0.426 82 I N 1.748 122.238 120.570 -0.133 0.000 3.145 82 I HA 0.737 4.907 4.170 0.000 0.000 0.313 82 I C 0.784 176.811 176.117 -0.151 0.000 1.122 82 I CA -1.053 60.161 61.300 -0.143 0.000 0.987 82 I CB 2.426 40.339 38.000 -0.145 0.000 1.236 82 I HN 0.398 nan 8.210 nan 0.000 0.453 83 R N 1.443 121.831 120.500 -0.186 0.000 2.090 83 R HA 0.232 4.573 4.340 0.000 0.000 0.219 83 R C -0.449 175.736 176.300 -0.193 0.000 1.100 83 R CA 1.443 57.427 56.100 -0.193 0.000 0.991 83 R CB 0.002 30.160 30.300 -0.237 0.000 0.893 83 R HN 0.898 nan 8.270 nan 0.000 0.443 84 D N -0.906 119.355 120.400 -0.232 0.000 2.990 84 D HA 0.225 4.865 4.640 0.000 0.000 0.227 84 D C -1.972 174.272 176.300 -0.094 0.000 1.249 84 D CA -0.638 53.260 54.000 -0.170 0.000 0.891 84 D CB 1.264 41.906 40.800 -0.264 0.000 1.647 84 D HN 0.040 nan 8.370 nan 0.000 0.530 85 L N 5.497 126.692 121.223 -0.048 0.000 2.255 85 L HA 0.569 4.909 4.340 0.000 0.000 0.289 85 L C -2.223 174.653 176.870 0.010 0.000 1.046 85 L CA -1.581 53.236 54.840 -0.037 0.000 0.816 85 L CB 0.682 42.715 42.059 -0.044 0.000 1.197 85 L HN 0.296 nan 8.230 nan 0.000 0.427 86 P HA -0.052 nan 4.420 nan 0.000 0.268 86 P C 0.745 178.045 177.300 0.000 0.000 1.208 86 P CA -0.379 62.731 63.100 0.018 0.000 0.777 86 P CB 0.768 32.459 31.700 -0.016 0.000 0.875 87 L N 1.635 122.857 121.223 -0.002 0.000 2.079 87 L HA -0.033 4.307 4.340 0.000 0.000 0.210 87 L C 1.404 178.275 176.870 0.001 0.000 1.081 87 L CA 1.619 56.459 54.840 -0.000 0.000 0.752 87 L CB -1.164 40.893 42.059 -0.003 0.000 0.896 87 L HN 0.528 nan 8.230 nan 0.000 0.433 88 I N -5.112 115.456 120.570 -0.003 0.000 3.074 88 I HA 0.729 4.899 4.170 0.000 0.000 0.310 88 I C -0.617 175.504 176.117 0.006 0.000 1.153 88 I CA -1.152 60.151 61.300 0.004 0.000 0.993 88 I CB 2.039 40.044 38.000 0.007 0.000 1.237 88 I HN -0.227 nan 8.210 nan 0.000 0.443 89 A N 2.095 124.925 122.820 0.016 0.000 2.305 89 A HA 0.749 5.069 4.320 0.000 0.000 0.322 89 A C -0.271 177.329 177.584 0.027 0.000 1.187 89 A CA -0.495 51.557 52.037 0.025 0.000 0.825 89 A CB 1.178 20.195 19.000 0.029 0.000 1.164 89 A HN 0.713 nan 8.150 nan 0.000 0.498 90 S N 2.605 118.325 115.700 0.033 0.000 2.389 90 S HA 0.468 4.938 4.470 0.000 0.000 0.201 90 S C -1.125 173.508 174.600 0.054 0.000 1.422 90 S CA -0.672 57.553 58.200 0.041 0.000 1.216 90 S CB -0.334 62.886 63.200 0.034 0.000 1.130 90 S HN 0.837 nan 8.310 nan 0.000 0.465 91 N N 2.744 121.474 118.700 0.050 0.000 2.516 91 N HA 0.145 4.885 4.740 0.000 0.000 0.268 91 N C 0.496 176.023 175.510 0.030 0.000 1.096 91 N CA -0.604 52.476 53.050 0.049 0.000 0.954 91 N CB 0.908 39.373 38.487 -0.037 0.000 1.676 91 N HN 0.430 nan 8.380 nan 0.000 0.490 92 F N 2.984 122.955 119.950 0.035 0.000 2.307 92 F HA 0.074 4.601 4.527 0.000 0.000 0.301 92 F C 1.527 177.355 175.800 0.046 0.000 1.076 92 F CA 0.736 58.760 58.000 0.040 0.000 1.383 92 F CB -0.011 39.016 39.000 0.044 0.000 1.055 92 F HN 0.345 nan 8.300 nan 0.000 0.526 93 R N 0.532 120.531 120.500 -0.836 0.000 2.276 93 R HA 0.014 4.354 4.340 0.000 0.000 0.196 93 R C 0.310 176.460 176.300 -0.251 0.000 0.961 93 R CA 0.242 55.987 56.100 -0.590 0.000 1.024 93 R CB -0.656 29.213 30.300 -0.718 0.000 0.940 93 R HN 0.262 nan 8.270 nan 0.000 0.480 94 N N 1.400 119.995 118.700 -0.174 0.000 2.454 94 N HA -0.064 4.676 4.740 0.000 0.000 0.260 94 N C 0.588 176.074 175.510 -0.040 0.000 1.218 94 N CA 0.612 53.608 53.050 -0.090 0.000 0.904 94 N CB 1.029 39.491 38.487 -0.043 0.000 1.065 94 N HN 0.079 nan 8.380 nan 0.000 0.462 95 T N -0.131 114.408 114.554 -0.025 0.000 3.004 95 T HA 0.265 4.615 4.350 0.000 0.000 0.266 95 T C 0.068 174.791 174.700 0.038 0.000 0.986 95 T CA -0.420 61.688 62.100 0.013 0.000 0.902 95 T CB -0.094 68.788 68.868 0.023 0.000 1.118 95 T HN 0.615 nan 8.240 nan 0.000 0.522 96 E N 1.614 121.834 120.200 0.033 0.000 2.537 96 E HA 0.281 4.631 4.350 0.000 0.000 0.301 96 E C -1.903 174.733 176.600 0.060 0.000 0.990 96 E CA -0.687 55.754 56.400 0.069 0.000 0.828 96 E CB 1.462 31.243 29.700 0.136 0.000 1.243 96 E HN 0.429 nan 8.360 nan 0.000 0.414 97 D N 2.894 123.335 120.400 0.068 0.000 2.400 97 D HA -0.020 4.621 4.640 0.000 0.000 0.238 97 D C 1.261 177.620 176.300 0.098 0.000 1.157 97 D CA -0.498 53.539 54.000 0.061 0.000 0.889 97 D CB 0.908 41.736 40.800 0.046 0.000 1.199 97 D HN 0.355 nan 8.370 nan 0.000 0.436 98 L N 2.466 123.730 121.223 0.068 0.000 1.971 98 L HA -0.223 4.117 4.340 0.000 0.000 0.215 98 L C 2.291 179.242 176.870 0.135 0.000 1.072 98 L CA 2.208 57.102 54.840 0.089 0.000 0.758 98 L CB -1.279 40.769 42.059 -0.018 0.000 0.889 98 L HN 0.726 nan 8.230 nan 0.000 0.433 99 S N -1.405 114.340 115.700 0.074 0.000 2.365 99 S HA -0.226 4.245 4.470 0.000 0.000 0.225 99 S C 2.084 176.739 174.600 0.091 0.000 1.039 99 S CA 1.738 59.977 58.200 0.066 0.000 1.033 99 S CB -0.414 62.807 63.200 0.034 0.000 0.887 99 S HN 0.684 nan 8.310 nan 0.000 0.447 100 S N -0.162 115.600 115.700 0.103 0.000 2.368 100 S HA -0.117 4.353 4.470 0.000 0.000 0.225 100 S C 1.554 176.248 174.600 0.156 0.000 1.030 100 S CA 1.473 59.736 58.200 0.105 0.000 0.999 100 S CB -0.656 62.605 63.200 0.101 0.000 0.844 100 S HN 0.730 nan 8.310 nan 0.000 0.459 101 Y N 2.313 122.656 120.300 0.072 0.000 2.145 101 Y HA -0.129 4.421 4.550 0.000 0.000 0.286 101 Y C 1.940 177.931 175.900 0.152 0.000 1.145 101 Y CA 1.326 59.500 58.100 0.124 0.000 1.148 101 Y CB -0.453 38.071 38.460 0.107 0.000 0.981 101 Y HN 0.127 nan 8.280 nan 0.000 0.507 102 L N 0.088 121.431 121.223 0.200 0.000 2.012 102 L HA -0.300 4.040 4.340 0.000 0.000 0.210 102 L C 2.479 179.365 176.870 0.028 0.000 1.073 102 L CA 1.991 56.885 54.840 0.089 0.000 0.748 102 L CB -0.614 41.499 42.059 0.089 0.000 0.891 102 L HN 0.170 nan 8.230 nan 0.000 0.431 103 K N -0.229 120.189 120.400 0.029 0.000 2.020 103 K HA -0.254 4.066 4.320 0.000 0.000 0.212 103 K C 2.215 178.791 176.600 -0.039 0.000 1.050 103 K CA 1.742 58.029 56.287 -0.000 0.000 0.929 103 K CB -0.313 32.193 32.500 0.009 0.000 0.714 103 K HN 0.190 nan 8.250 nan 0.000 0.443 104 R N 0.481 120.946 120.500 -0.058 0.000 2.139 104 R HA -0.190 4.150 4.340 0.000 0.000 0.243 104 R C 1.422 177.528 176.300 -0.324 0.000 1.145 104 R CA 1.624 57.629 56.100 -0.158 0.000 0.976 104 R CB -0.175 30.035 30.300 -0.149 0.000 0.866 104 R HN 0.419 nan 8.270 nan 0.000 0.449 105 H N 0.073 119.007 119.070 -0.226 0.000 2.539 105 H HA 0.113 4.669 4.556 0.000 0.000 0.269 105 H C 0.044 175.287 175.328 -0.140 0.000 0.980 105 H CA 0.114 56.026 56.048 -0.227 0.000 1.152 105 H CB 0.198 29.749 29.762 -0.351 0.000 1.407 105 H HN 0.318 nan 8.280 nan 0.000 0.564 106 N N 1.073 119.746 118.700 -0.044 0.000 2.738 106 N HA -0.161 4.579 4.740 0.000 0.000 0.249 106 N C -0.769 174.733 175.510 -0.013 0.000 1.047 106 N CA 0.305 53.335 53.050 -0.032 0.000 0.707 106 N CB -0.920 37.541 38.487 -0.045 0.000 0.937 106 N HN 0.234 nan 8.380 nan 0.000 0.545 107 I N 0.875 121.445 120.570 -0.001 0.000 2.392 107 I HA 0.267 4.437 4.170 0.000 0.000 0.295 107 I C 1.059 177.171 176.117 -0.007 0.000 0.985 107 I CA -0.654 60.645 61.300 -0.003 0.000 1.221 107 I CB 1.507 39.510 38.000 0.006 0.000 1.366 107 I HN -0.250 nan 8.210 nan 0.000 0.467 108 V N 5.781 125.685 119.914 -0.016 0.000 2.455 108 V HA 0.569 4.690 4.120 0.000 0.000 0.273 108 V C 0.546 176.624 176.094 -0.026 0.000 1.045 108 V CA -0.193 62.095 62.300 -0.020 0.000 0.976 108 V CB 0.828 32.637 31.823 -0.024 0.000 0.993 108 V HN 0.931 nan 8.190 nan 0.000 0.475 109 A N 6.120 128.927 122.820 -0.023 0.000 2.475 109 A HA 0.896 5.216 4.320 0.000 0.000 0.301 109 A C -1.089 176.475 177.584 -0.034 0.000 1.059 109 A CA -0.569 51.449 52.037 -0.032 0.000 0.710 109 A CB 1.622 20.608 19.000 -0.024 0.000 1.288 109 A HN 0.815 nan 8.150 nan 0.000 0.408 110 I N 0.908 121.450 120.570 -0.048 0.000 2.608 110 I HA 0.804 4.974 4.170 0.000 0.000 0.295 110 I C -0.088 175.994 176.117 -0.058 0.000 1.049 110 I CA -0.542 60.731 61.300 -0.044 0.000 1.063 110 I CB 1.908 39.881 38.000 -0.045 0.000 1.248 110 I HN 0.947 nan 8.210 nan 0.000 0.424 111 A N 3.898 126.691 122.820 -0.046 0.000 2.437 111 A HA 0.682 5.002 4.320 0.000 0.000 0.292 111 A C -0.677 176.881 177.584 -0.043 0.000 1.173 111 A CA -0.242 51.759 52.037 -0.059 0.000 0.785 111 A CB 0.905 19.871 19.000 -0.056 0.000 1.351 111 A HN 0.826 nan 8.150 nan 0.000 0.431 112 D N -1.406 118.960 120.400 -0.057 0.000 2.835 112 D HA -0.161 4.479 4.640 0.000 0.000 0.230 112 D C -0.223 176.068 176.300 -0.015 0.000 1.130 112 D CA 1.705 55.681 54.000 -0.040 0.000 0.738 112 D CB -2.054 38.734 40.800 -0.019 0.000 1.090 112 D HN 0.922 nan 8.370 nan 0.000 0.433 113 I N -3.487 117.066 120.570 -0.028 0.000 2.693 113 I HA 0.494 4.664 4.170 0.000 0.000 0.303 113 I C 0.259 176.376 176.117 -0.001 0.000 1.025 113 I CA -0.894 60.421 61.300 0.025 0.000 1.086 113 I CB 1.548 39.575 38.000 0.047 0.000 1.268 113 I HN -0.311 nan 8.210 nan 0.000 0.440 114 D N 3.475 123.922 120.400 0.080 0.000 2.482 114 D HA 0.001 4.641 4.640 0.000 0.000 0.244 114 D C 1.376 177.662 176.300 -0.022 0.000 1.242 114 D CA 0.554 54.579 54.000 0.042 0.000 1.097 114 D CB 0.421 41.278 40.800 0.095 0.000 1.109 114 D HN 0.822 nan 8.370 nan 0.000 0.510 115 T N 0.537 115.025 114.554 -0.110 0.000 2.881 115 T HA -0.220 4.130 4.350 0.000 0.000 0.270 115 T C 1.885 176.483 174.700 -0.171 0.000 1.068 115 T CA 0.769 62.763 62.100 -0.177 0.000 1.131 115 T CB 0.070 68.834 68.868 -0.173 0.000 0.871 115 T HN 0.320 nan 8.240 nan 0.000 0.479 116 R N 1.476 121.900 120.500 -0.128 0.000 2.075 116 R HA 0.006 4.346 4.340 0.000 0.000 0.232 116 R C 2.615 178.840 176.300 -0.124 0.000 1.126 116 R CA 1.441 57.457 56.100 -0.140 0.000 0.963 116 R CB -0.234 30.000 30.300 -0.111 0.000 0.858 116 R HN 0.494 nan 8.270 nan 0.000 0.435 117 K N 0.348 120.723 120.400 -0.042 0.000 2.057 117 K HA -0.179 4.141 4.320 0.000 0.000 0.207 117 K C 2.039 178.659 176.600 0.033 0.000 1.049 117 K CA 1.435 57.736 56.287 0.024 0.000 0.931 117 K CB -0.214 32.364 32.500 0.130 0.000 0.714 117 K HN 0.171 nan 8.250 nan 0.000 0.440 118 L N 1.562 122.779 121.223 -0.011 0.000 2.012 118 L HA -0.150 4.190 4.340 0.000 0.000 0.210 118 L C 1.986 178.746 176.870 -0.184 0.000 1.073 118 L CA 2.109 56.853 54.840 -0.159 0.000 0.748 118 L CB -1.075 40.667 42.059 -0.529 0.000 0.891 118 L HN 0.207 nan 8.230 nan 0.000 0.431 119 T N -0.009 114.372 114.554 -0.289 0.000 2.708 119 T HA -0.165 4.186 4.350 0.000 0.000 0.266 119 T C 1.931 176.312 174.700 -0.532 0.000 1.037 119 T CA 1.669 63.433 62.100 -0.559 0.000 1.146 119 T CB -0.193 68.242 68.868 -0.722 0.000 0.865 119 T HN 0.390 nan 8.240 nan 0.000 0.435 120 R N 0.426 120.722 120.500 -0.340 0.000 2.152 120 R HA -0.012 4.328 4.340 0.000 0.000 0.232 120 R C 2.342 178.553 176.300 -0.149 0.000 1.117 120 R CA 0.822 56.775 56.100 -0.246 0.000 0.981 120 R CB -0.558 29.648 30.300 -0.157 0.000 0.870 120 R HN 0.258 nan 8.270 nan 0.000 0.451 121 L N 1.113 122.282 121.223 -0.089 0.000 2.027 121 L HA -0.090 4.250 4.340 0.000 0.000 0.206 121 L C 1.955 178.828 176.870 0.004 0.000 1.074 121 L CA 1.590 56.423 54.840 -0.011 0.000 0.745 121 L CB -0.396 41.699 42.059 0.060 0.000 0.898 121 L HN 0.071 nan 8.230 nan 0.000 0.433 122 L N -0.422 120.798 121.223 -0.004 0.000 2.093 122 L HA -0.168 4.172 4.340 0.000 0.000 0.208 122 L C 2.811 179.727 176.870 0.076 0.000 1.085 122 L CA 1.595 56.487 54.840 0.086 0.000 0.755 122 L CB -0.702 41.478 42.059 0.201 0.000 0.904 122 L HN 0.358 nan 8.230 nan 0.000 0.435 123 R N 0.143 120.569 120.500 -0.123 0.000 2.075 123 R HA -0.149 4.191 4.340 0.000 0.000 0.232 123 R C 2.086 178.409 176.300 0.038 0.000 1.126 123 R CA 1.261 57.193 56.100 -0.280 0.000 0.963 123 R CB -0.029 29.982 30.300 -0.482 0.000 0.858 123 R HN 0.259 nan 8.270 nan 0.000 0.435 124 E N 0.991 121.193 120.200 0.003 0.000 2.046 124 E HA -0.120 4.231 4.350 0.000 0.000 0.190 124 E C 1.497 178.145 176.600 0.080 0.000 0.982 124 E CA 1.410 57.836 56.400 0.042 0.000 0.800 124 E CB 0.073 29.777 29.700 0.006 0.000 0.756 124 E HN 0.315 nan 8.360 nan 0.000 0.449 125 K N -0.526 119.921 120.400 0.078 0.000 2.358 125 K HA 0.247 4.567 4.320 0.000 0.000 0.197 125 K C 0.316 176.984 176.600 0.113 0.000 1.025 125 K CA 0.406 56.743 56.287 0.084 0.000 1.104 125 K CB 1.143 33.679 32.500 0.060 0.000 0.855 125 K HN 0.213 nan 8.250 nan 0.000 0.531 126 G N 1.058 109.961 108.800 0.173 0.000 2.781 126 G HA2 -0.108 3.852 3.960 0.000 0.000 0.683 126 G HA3 -0.108 3.852 3.960 0.000 0.000 0.683 126 G C -0.251 174.749 174.900 0.168 0.000 1.390 126 G CA -0.804 44.419 45.100 0.205 0.000 0.850 126 G HN 0.297 nan 8.290 nan 0.000 0.557 127 A N 0.302 123.219 122.820 0.162 0.000 2.583 127 A HA 0.508 4.828 4.320 0.000 0.000 0.231 127 A C 0.710 178.349 177.584 0.091 0.000 1.065 127 A CA 1.614 53.721 52.037 0.117 0.000 0.760 127 A CB 0.280 19.329 19.000 0.081 0.000 1.001 127 A HN 1.050 nan 8.150 nan 0.000 0.509 128 Q N 0.002 119.851 119.800 0.081 0.000 2.418 128 Q HA 0.282 4.622 4.340 0.000 0.000 0.282 128 Q C -1.349 174.696 176.000 0.074 0.000 1.044 128 Q CA -1.032 54.819 55.803 0.080 0.000 0.813 128 Q CB 1.850 30.633 28.738 0.075 0.000 1.428 128 Q HN 0.866 nan 8.270 nan 0.000 0.402 129 N N -0.080 118.679 118.700 0.100 0.000 2.509 129 N HA 0.680 5.421 4.740 0.000 0.000 0.287 129 N C -0.451 175.076 175.510 0.029 0.000 1.121 129 N CA -0.069 53.034 53.050 0.089 0.000 0.977 129 N CB 1.705 40.353 38.487 0.269 0.000 1.167 129 N HN 0.733 nan 8.380 nan 0.000 0.476 130 G N -1.293 107.472 108.800 -0.058 0.000 2.687 130 G HA2 0.557 4.517 3.960 0.000 0.000 0.291 130 G HA3 0.557 4.517 3.960 0.000 0.000 0.291 130 G C -1.675 173.172 174.900 -0.087 0.000 1.420 130 G CA -0.448 44.625 45.100 -0.045 0.000 0.796 130 G HN 0.692 nan 8.290 nan 0.000 0.485 131 C N 0.112 119.382 119.300 -0.050 0.000 2.782 131 C HA 0.786 5.246 4.460 0.000 0.000 0.328 131 C C -0.967 173.999 174.990 -0.040 0.000 1.145 131 C CA -0.731 58.255 59.018 -0.054 0.000 1.358 131 C CB -0.052 27.672 27.740 -0.027 0.000 1.841 131 C HN 0.645 nan 8.230 nan 0.000 0.477 132 I N 5.683 126.224 120.570 -0.049 0.000 2.404 132 I HA 0.537 4.707 4.170 0.000 0.000 0.293 132 I C -0.410 175.691 176.117 -0.027 0.000 0.992 132 I CA -0.483 60.793 61.300 -0.040 0.000 1.149 132 I CB 1.585 39.554 38.000 -0.051 0.000 1.315 132 I HN 0.537 nan 8.210 nan 0.000 0.446 133 I N 5.533 126.093 120.570 -0.016 0.000 2.447 133 I HA 0.531 4.701 4.170 0.000 0.000 0.287 133 I C -0.272 175.844 176.117 -0.001 0.000 1.023 133 I CA -0.483 60.813 61.300 -0.006 0.000 1.083 133 I CB 1.957 39.958 38.000 0.002 0.000 1.245 133 I HN 0.596 nan 8.210 nan 0.000 0.434 134 A N 5.022 127.841 122.820 -0.002 0.000 2.310 134 A HA 0.935 5.255 4.320 0.000 0.000 0.304 134 A C -0.103 177.484 177.584 0.005 0.000 1.231 134 A CA -0.308 51.731 52.037 0.002 0.000 0.799 134 A CB 0.981 19.979 19.000 -0.003 0.000 1.162 134 A HN 0.904 nan 8.150 nan 0.000 0.486 135 G N 0.550 109.356 108.800 0.009 0.000 2.428 135 G HA2 0.401 4.361 3.960 0.000 0.000 0.304 135 G HA3 0.401 4.361 3.960 0.000 0.000 0.304 135 G C -0.263 174.644 174.900 0.011 0.000 1.303 135 G CA -0.152 44.953 45.100 0.008 0.000 0.825 135 G HN 0.268 nan 8.290 nan 0.000 0.484 136 D N -0.145 120.260 120.400 0.009 0.000 2.126 136 D HA -0.099 4.541 4.640 0.000 0.000 0.190 136 D C 0.680 176.987 176.300 0.012 0.000 1.001 136 D CA 1.521 55.526 54.000 0.009 0.000 0.841 136 D CB 0.142 40.946 40.800 0.006 0.000 0.949 136 D HN 0.308 nan 8.370 nan 0.000 0.446 137 N N 0.265 118.973 118.700 0.013 0.000 2.750 137 N HA 0.197 4.937 4.740 0.000 0.000 0.253 137 N C -2.700 172.823 175.510 0.022 0.000 1.408 137 N CA -0.867 52.193 53.050 0.016 0.000 0.780 137 N CB 1.889 40.383 38.487 0.011 0.000 1.191 137 N HN -0.097 nan 8.380 nan 0.000 0.511 138 P HA -0.029 nan 4.420 nan 0.000 0.260 138 P C -0.662 176.662 177.300 0.040 0.000 1.185 138 P CA 0.184 63.305 63.100 0.035 0.000 0.763 138 P CB 0.526 32.252 31.700 0.044 0.000 0.776 139 D N 2.694 123.112 120.400 0.029 0.000 2.380 139 D HA 0.307 4.947 4.640 0.000 0.000 0.230 139 D C 1.220 177.539 176.300 0.031 0.000 1.154 139 D CA -0.417 53.600 54.000 0.029 0.000 0.859 139 D CB 0.840 41.652 40.800 0.020 0.000 1.045 139 D HN 0.259 nan 8.370 nan 0.000 0.495 140 A N 4.401 127.247 122.820 0.043 0.000 1.873 140 A HA -0.113 4.207 4.320 0.000 0.000 0.218 140 A C 2.185 179.784 177.584 0.025 0.000 1.193 140 A CA 2.076 54.136 52.037 0.039 0.000 0.629 140 A CB -0.976 18.064 19.000 0.066 0.000 0.826 140 A HN 0.680 nan 8.150 nan 0.000 0.447 141 A N -0.616 122.218 122.820 0.024 0.000 1.873 141 A HA -0.127 4.194 4.320 0.000 0.000 0.218 141 A C 2.162 179.757 177.584 0.020 0.000 1.193 141 A CA 1.971 54.020 52.037 0.020 0.000 0.629 141 A CB -0.779 18.232 19.000 0.017 0.000 0.826 141 A HN 0.765 nan 8.150 nan 0.000 0.447 142 L N -0.213 121.021 121.223 0.019 0.000 2.012 142 L HA -0.142 4.198 4.340 0.000 0.000 0.210 142 L C 2.727 179.609 176.870 0.020 0.000 1.073 142 L CA 2.364 57.216 54.840 0.019 0.000 0.748 142 L CB -0.966 41.103 42.059 0.018 0.000 0.891 142 L HN 0.385 nan 8.230 nan 0.000 0.431 143 A N -0.846 121.984 122.820 0.017 0.000 1.908 143 A HA -0.219 4.101 4.320 0.000 0.000 0.218 143 A C 2.234 179.829 177.584 0.018 0.000 1.181 143 A CA 1.920 53.964 52.037 0.013 0.000 0.627 143 A CB -1.047 17.956 19.000 0.005 0.000 0.818 143 A HN 0.478 nan 8.150 nan 0.000 0.445 144 L N 0.227 121.462 121.223 0.019 0.000 2.042 144 L HA -0.169 4.171 4.340 0.000 0.000 0.210 144 L C 2.196 179.086 176.870 0.033 0.000 1.076 144 L CA 2.610 57.464 54.840 0.025 0.000 0.749 144 L CB -0.874 41.197 42.059 0.020 0.000 0.893 144 L HN 0.619 nan 8.230 nan 0.000 0.432 145 E N -0.340 119.879 120.200 0.031 0.000 2.049 145 E HA -0.290 4.060 4.350 0.000 0.000 0.198 145 E C 2.096 178.725 176.600 0.049 0.000 1.007 145 E CA 1.876 58.297 56.400 0.036 0.000 0.809 145 E CB -0.045 29.673 29.700 0.030 0.000 0.749 145 E HN 0.554 nan 8.360 nan 0.000 0.450 146 K N -0.093 120.335 120.400 0.047 0.000 2.147 146 K HA -0.099 4.221 4.320 0.000 0.000 0.205 146 K C 2.116 178.770 176.600 0.089 0.000 1.049 146 K CA 0.900 57.224 56.287 0.063 0.000 0.936 146 K CB -0.083 32.442 32.500 0.042 0.000 0.722 146 K HN 0.114 nan 8.250 nan 0.000 0.446 147 A N 1.836 124.696 122.820 0.068 0.000 1.855 147 A HA -0.137 4.183 4.320 0.000 0.000 0.215 147 A C 2.115 179.781 177.584 0.136 0.000 1.191 147 A CA 1.140 53.226 52.037 0.081 0.000 0.613 147 A CB -0.385 18.644 19.000 0.049 0.000 0.829 147 A HN 0.160 nan 8.150 nan 0.000 0.442 148 R N -0.650 119.909 120.500 0.097 0.000 2.105 148 R HA -0.120 4.221 4.340 0.000 0.000 0.239 148 R C 2.245 178.603 176.300 0.096 0.000 1.135 148 R CA 1.253 57.406 56.100 0.087 0.000 0.967 148 R CB -0.375 29.960 30.300 0.057 0.000 0.861 148 R HN 0.512 nan 8.270 nan 0.000 0.442 149 A N 0.400 123.283 122.820 0.104 0.000 2.167 149 A HA -0.047 4.273 4.320 0.000 0.000 0.214 149 A C 0.680 178.339 177.584 0.125 0.000 1.151 149 A CA -0.168 51.924 52.037 0.092 0.000 0.735 149 A CB -0.345 18.704 19.000 0.082 0.000 0.802 149 A HN 0.296 nan 8.150 nan 0.000 0.467 150 F N 1.171 121.135 119.950 0.023 0.000 2.608 150 F HA 0.168 4.695 4.527 0.000 0.000 0.380 150 F C -1.105 174.713 175.800 0.029 0.000 1.083 150 F CA -1.567 56.449 58.000 0.027 0.000 1.266 150 F CB 0.963 39.981 39.000 0.029 0.000 1.076 150 F HN 0.054 nan 8.300 nan 0.000 0.574 151 P HA 0.077 nan 4.420 nan 0.000 0.217 151 P C 0.053 177.029 177.300 -0.540 0.000 1.150 151 P CA 1.471 64.249 63.100 -0.536 0.000 0.832 151 P CB -0.181 31.233 31.700 -0.478 0.000 0.787 152 G N -1.258 106.944 108.800 -0.997 0.000 2.712 152 G HA2 -0.133 3.827 3.960 0.000 0.000 0.686 152 G HA3 -0.133 3.827 3.960 0.000 0.000 0.686 152 G C -0.161 174.646 174.900 -0.155 0.000 1.181 152 G CA -0.654 44.249 45.100 -0.328 0.000 0.762 152 G HN 0.115 nan 8.290 nan 0.000 0.641 153 L N 1.318 122.613 121.223 0.121 0.000 2.313 153 L HA 0.172 4.512 4.340 0.000 0.000 0.214 153 L C 1.771 178.784 176.870 0.239 0.000 1.119 153 L CA 0.768 55.730 54.840 0.205 0.000 0.809 153 L CB -0.601 41.638 42.059 0.300 0.000 0.933 153 L HN 0.684 nan 8.230 nan 0.000 0.449 154 N N -0.103 118.718 118.700 0.201 0.000 2.440 154 N HA 0.156 4.896 4.740 0.000 0.000 0.265 154 N C 1.044 176.606 175.510 0.087 0.000 1.239 154 N CA 0.694 53.882 53.050 0.230 0.000 0.909 154 N CB 0.173 38.750 38.487 0.150 0.000 1.066 154 N HN 0.353 nan 8.380 nan 0.000 0.474 155 G N 3.224 112.040 108.800 0.027 0.000 2.153 155 G HA2 -0.301 3.659 3.960 0.000 0.000 0.252 155 G HA3 -0.301 3.659 3.960 0.000 0.000 0.252 155 G C 0.039 174.907 174.900 -0.053 0.000 0.994 155 G CA 0.066 45.136 45.100 -0.050 0.000 0.698 155 G HN 0.591 nan 8.290 nan 0.000 0.521 156 M N 1.409 120.990 119.600 -0.031 0.000 2.129 156 M HA 0.429 4.909 4.480 0.000 0.000 0.348 156 M C -0.576 175.705 176.300 -0.030 0.000 1.116 156 M CA -0.777 54.513 55.300 -0.017 0.000 1.022 156 M CB 0.839 33.449 32.600 0.017 0.000 1.599 156 M HN 0.096 nan 8.290 nan 0.000 0.449 157 D N 5.253 125.641 120.400 -0.019 0.000 2.393 157 D HA 0.175 4.815 4.640 0.000 0.000 0.232 157 D C 0.227 176.553 176.300 0.044 0.000 1.192 157 D CA 0.031 54.028 54.000 -0.005 0.000 0.882 157 D CB 0.458 41.278 40.800 0.033 0.000 1.038 157 D HN 0.744 nan 8.370 nan 0.000 0.499 158 L N 3.092 124.342 121.223 0.045 0.000 2.513 158 L HA 0.188 4.528 4.340 0.000 0.000 0.222 158 L C 2.296 179.228 176.870 0.104 0.000 1.096 158 L CA 0.296 55.187 54.840 0.085 0.000 0.857 158 L CB -0.047 42.074 42.059 0.103 0.000 1.026 158 L HN 0.466 nan 8.230 nan 0.000 0.469 159 A N 1.640 124.519 122.820 0.098 0.000 1.940 159 A HA -0.248 4.072 4.320 0.000 0.000 0.219 159 A C 2.293 180.012 177.584 0.224 0.000 1.176 159 A CA 2.113 54.252 52.037 0.169 0.000 0.631 159 A CB -0.394 18.688 19.000 0.136 0.000 0.814 159 A HN 0.519 nan 8.150 nan 0.000 0.446 160 K N -0.685 119.835 120.400 0.199 0.000 2.288 160 K HA -0.094 4.226 4.320 0.000 0.000 0.201 160 K C 1.140 177.795 176.600 0.093 0.000 1.048 160 K CA 1.356 57.716 56.287 0.121 0.000 0.956 160 K CB -0.130 32.386 32.500 0.026 0.000 0.746 160 K HN 0.407 nan 8.250 nan 0.000 0.461 161 E N 1.323 121.586 120.200 0.105 0.000 2.158 161 E HA -0.089 4.261 4.350 0.000 0.000 0.191 161 E C 2.114 178.787 176.600 0.121 0.000 0.982 161 E CA 1.528 57.989 56.400 0.101 0.000 0.823 161 E CB 0.221 29.984 29.700 0.104 0.000 0.766 161 E HN 0.446 nan 8.360 nan 0.000 0.468 162 V N -1.796 118.200 119.914 0.138 0.000 3.643 162 V HA 0.191 4.311 4.120 0.000 0.000 0.280 162 V C 1.134 177.309 176.094 0.134 0.000 1.351 162 V CA -0.111 62.280 62.300 0.151 0.000 1.073 162 V CB 0.263 32.168 31.823 0.136 0.000 0.863 162 V HN -0.067 nan 8.190 nan 0.000 0.436 163 T N 1.729 116.364 114.554 0.135 0.000 2.855 163 T HA 0.181 4.531 4.350 0.000 0.000 0.314 163 T C 0.459 175.229 174.700 0.117 0.000 1.077 163 T CA 1.040 63.217 62.100 0.129 0.000 1.095 163 T CB 0.739 69.698 68.868 0.151 0.000 0.987 163 T HN 0.695 nan 8.240 nan 0.000 0.546 164 T N 2.397 117.030 114.554 0.130 0.000 2.930 164 T HA 0.410 4.760 4.350 0.000 0.000 0.306 164 T C 1.350 176.118 174.700 0.114 0.000 1.045 164 T CA -0.022 62.172 62.100 0.157 0.000 1.134 164 T CB 0.178 69.229 68.868 0.305 0.000 0.961 164 T HN 0.728 nan 8.240 nan 0.000 0.545 165 A N 4.473 127.351 122.820 0.097 0.000 1.845 165 A HA 0.091 4.411 4.320 0.000 0.000 0.215 165 A C 0.734 178.362 177.584 0.073 0.000 1.195 165 A CA 1.167 53.245 52.037 0.069 0.000 0.616 165 A CB -0.381 18.651 19.000 0.054 0.000 0.832 165 A HN 0.908 nan 8.150 nan 0.000 0.443 166 E N -1.134 119.126 120.200 0.100 0.000 2.244 166 E HA 0.653 5.003 4.350 0.000 0.000 0.266 166 E C -0.370 176.337 176.600 0.177 0.000 0.914 166 E CA -0.589 55.873 56.400 0.105 0.000 0.794 166 E CB 1.519 31.270 29.700 0.085 0.000 1.210 166 E HN 0.410 nan 8.360 nan 0.000 0.414 167 A N 1.561 124.449 122.820 0.113 0.000 2.429 167 A HA 0.425 4.746 4.320 0.000 0.000 0.242 167 A C -0.755 176.957 177.584 0.214 0.000 1.088 167 A CA 0.307 52.393 52.037 0.082 0.000 0.784 167 A CB -0.259 18.746 19.000 0.008 0.000 1.038 167 A HN 0.699 nan 8.150 nan 0.000 0.501 168 Y N -1.945 118.383 120.300 0.047 0.000 2.713 168 Y HA 0.654 5.204 4.550 0.000 0.000 0.335 168 Y C -0.527 175.436 175.900 0.105 0.000 1.222 168 Y CA -0.547 57.596 58.100 0.073 0.000 1.061 168 Y CB 0.583 39.096 38.460 0.088 0.000 1.314 168 Y HN 0.754 nan 8.280 nan 0.000 0.453 169 S N 2.101 117.952 115.700 0.251 0.000 2.472 169 S HA 0.537 5.007 4.470 0.000 0.000 0.303 169 S C -1.761 173.028 174.600 0.315 0.000 1.099 169 S CA -0.399 57.913 58.200 0.185 0.000 1.077 169 S CB 0.793 64.058 63.200 0.109 0.000 1.031 169 S HN 0.820 nan 8.310 nan 0.000 0.487 170 W N 4.698 126.049 121.300 0.084 0.000 2.656 170 W HA 0.436 5.096 4.660 0.000 0.000 0.327 170 W C -0.432 176.128 176.519 0.069 0.000 1.041 170 W CA -0.668 56.743 57.345 0.110 0.000 1.229 170 W CB 1.890 31.408 29.460 0.097 0.000 1.397 170 W HN 0.835 nan 8.180 nan 0.000 0.479 171 T N 0.719 115.159 114.554 -0.191 0.000 3.399 171 T HA 0.112 4.462 4.350 0.000 0.000 0.305 171 T C -0.178 174.437 174.700 -0.143 0.000 0.983 171 T CA -0.219 61.853 62.100 -0.047 0.000 0.967 171 T CB 0.253 69.095 68.868 -0.043 0.000 1.186 171 T HN 0.502 nan 8.240 nan 0.000 0.504 172 Q N 0.920 120.458 119.800 -0.437 0.000 2.243 172 Q HA 0.618 4.958 4.340 0.000 0.000 0.252 172 Q C 0.331 176.464 176.000 0.222 0.000 0.909 172 Q CA -0.578 55.101 55.803 -0.206 0.000 0.922 172 Q CB 1.167 29.607 28.738 -0.497 0.000 1.215 172 Q HN 0.513 nan 8.270 nan 0.000 0.427 173 G N 1.799 110.673 108.800 0.124 0.000 2.543 173 G HA2 0.262 4.222 3.960 0.000 0.000 0.290 173 G HA3 0.262 4.222 3.960 0.000 0.000 0.290 173 G C -0.613 174.381 174.900 0.157 0.000 1.310 173 G CA -0.564 44.617 45.100 0.135 0.000 1.025 173 G HN 0.624 nan 8.290 nan 0.000 0.502 174 S N -0.971 114.800 115.700 0.118 0.000 2.585 174 S HA 0.201 4.671 4.470 0.000 0.000 0.273 174 S C -0.422 174.295 174.600 0.194 0.000 1.339 174 S CA -0.387 57.900 58.200 0.145 0.000 1.028 174 S CB 0.597 63.846 63.200 0.082 0.000 0.906 174 S HN 0.465 nan 8.310 nan 0.000 0.528 175 W N 2.865 124.185 121.300 0.033 0.000 2.184 175 W HA 0.419 5.079 4.660 0.000 0.000 0.338 175 W C 0.141 176.680 176.519 0.033 0.000 1.257 175 W CA -0.212 57.153 57.345 0.034 0.000 1.243 175 W CB 0.438 29.920 29.460 0.037 0.000 1.122 175 W HN 0.625 nan 8.180 nan 0.000 0.585 176 T N 3.498 117.615 114.554 -0.729 0.000 2.906 176 T HA 0.253 4.603 4.350 0.000 0.000 0.295 176 T C 0.162 173.878 174.700 -1.641 0.000 1.061 176 T CA -0.759 60.840 62.100 -0.834 0.000 1.000 176 T CB 1.612 70.250 68.868 -0.384 0.000 1.103 176 T HN 0.692 nan 8.240 nan 0.000 0.486 177 L N 2.079 122.583 121.223 -1.199 0.000 2.012 177 L HA -0.006 4.334 4.340 0.000 0.000 0.210 177 L C 2.430 179.045 176.870 -0.426 0.000 1.073 177 L CA 2.307 56.666 54.840 -0.803 0.000 0.748 177 L CB -1.261 40.705 42.059 -0.156 0.000 0.891 177 L HN 0.939 nan 8.230 nan 0.000 0.431 178 T N -0.789 113.570 114.554 -0.325 0.000 2.701 178 T HA -0.044 4.306 4.350 0.000 0.000 0.263 178 T C 1.449 176.029 174.700 -0.201 0.000 1.040 178 T CA 1.338 63.322 62.100 -0.194 0.000 1.147 178 T CB -0.709 68.073 68.868 -0.144 0.000 0.865 178 T HN 0.562 nan 8.240 nan 0.000 0.426 179 G N -0.162 108.474 108.800 -0.272 0.000 3.126 179 G HA2 0.473 4.433 3.960 0.000 0.000 0.224 179 G HA3 0.473 4.433 3.960 0.000 0.000 0.224 179 G C 0.846 175.605 174.900 -0.236 0.000 1.142 179 G CA 0.316 45.292 45.100 -0.206 0.000 0.759 179 G HN 0.791 nan 8.290 nan 0.000 0.550 180 G N 0.240 108.767 108.800 -0.456 0.000 2.575 180 G HA2 -0.276 3.684 3.960 0.000 0.000 0.267 180 G HA3 -0.276 3.684 3.960 0.000 0.000 0.267 180 G C 0.010 174.824 174.900 -0.143 0.000 1.264 180 G CA -0.191 44.702 45.100 -0.345 0.000 0.935 180 G HN 0.565 nan 8.290 nan 0.000 0.568 181 L N 2.942 124.275 121.223 0.182 0.000 2.361 181 L HA 0.329 4.669 4.340 0.000 0.000 0.278 181 L C -1.104 175.807 176.870 0.069 0.000 1.113 181 L CA -1.455 53.501 54.840 0.193 0.000 0.849 181 L CB 0.859 43.051 42.059 0.222 0.000 1.155 181 L HN 0.487 nan 8.230 nan 0.000 0.452 182 P HA 0.087 nan 4.420 nan 0.000 0.274 182 P C -0.596 176.695 177.300 -0.014 0.000 1.256 182 P CA -0.513 62.587 63.100 0.001 0.000 0.795 182 P CB 0.661 32.361 31.700 -0.000 0.000 1.038 183 E N -0.163 120.018 120.200 -0.031 0.000 2.338 183 E HA 0.326 4.676 4.350 0.000 0.000 0.272 183 E C -0.015 176.542 176.600 -0.072 0.000 1.029 183 E CA -0.482 55.889 56.400 -0.049 0.000 0.872 183 E CB 0.760 30.435 29.700 -0.041 0.000 1.015 183 E HN 0.490 nan 8.360 nan 0.000 0.417 184 A N 4.570 127.322 122.820 -0.112 0.000 2.567 184 A HA -0.049 4.271 4.320 0.000 0.000 0.240 184 A C 0.274 177.800 177.584 -0.096 0.000 1.053 184 A CA 0.504 52.451 52.037 -0.149 0.000 0.755 184 A CB 0.134 18.994 19.000 -0.233 0.000 0.978 184 A HN 0.569 nan 8.150 nan 0.000 0.507 185 K N 1.113 121.465 120.400 -0.080 0.000 2.180 185 K HA 0.200 4.521 4.320 0.000 0.000 0.251 185 K C -0.190 176.379 176.600 -0.051 0.000 1.014 185 K CA -0.021 56.235 56.287 -0.052 0.000 0.913 185 K CB 0.389 32.869 32.500 -0.033 0.000 1.008 185 K HN 0.602 nan 8.250 nan 0.000 0.490 186 K N 1.655 122.029 120.400 -0.042 0.000 2.201 186 K HA 0.035 4.356 4.320 0.000 0.000 0.278 186 K C 0.578 177.156 176.600 -0.037 0.000 1.027 186 K CA 0.052 56.316 56.287 -0.039 0.000 0.909 186 K CB 1.062 33.540 32.500 -0.036 0.000 1.062 186 K HN 0.466 nan 8.250 nan 0.000 0.465 187 E N 1.552 121.731 120.200 -0.035 0.000 2.136 187 E HA -0.315 4.035 4.350 0.000 0.000 0.208 187 E C 1.086 177.660 176.600 -0.042 0.000 1.035 187 E CA 2.014 58.392 56.400 -0.036 0.000 0.838 187 E CB 0.054 29.728 29.700 -0.044 0.000 0.748 187 E HN 0.725 nan 8.360 nan 0.000 0.459 188 D N 0.228 120.603 120.400 -0.042 0.000 2.351 188 D HA -0.190 4.450 4.640 0.000 0.000 0.216 188 D C 1.198 177.466 176.300 -0.054 0.000 0.968 188 D CA 0.909 54.882 54.000 -0.045 0.000 0.899 188 D CB -0.292 40.485 40.800 -0.038 0.000 0.907 188 D HN 0.324 nan 8.370 nan 0.000 0.514 189 E N -0.439 119.730 120.200 -0.052 0.000 2.230 189 E HA 0.091 4.442 4.350 0.000 0.000 0.192 189 E C 0.287 176.839 176.600 -0.079 0.000 0.987 189 E CA 0.029 56.394 56.400 -0.058 0.000 0.841 189 E CB 0.242 29.914 29.700 -0.046 0.000 0.783 189 E HN 0.326 nan 8.360 nan 0.000 0.481 190 L N 1.960 123.138 121.223 -0.074 0.000 2.265 190 L HA 0.167 4.507 4.340 0.000 0.000 0.288 190 L C -1.732 175.034 176.870 -0.173 0.000 1.058 190 L CA -1.628 53.152 54.840 -0.099 0.000 0.809 190 L CB 0.713 42.759 42.059 -0.022 0.000 1.179 190 L HN -0.130 nan 8.230 nan 0.000 0.429 191 P HA -0.104 nan 4.420 nan 0.000 0.213 191 P C 0.055 177.070 177.300 -0.476 0.000 1.170 191 P CA 1.213 63.962 63.100 -0.585 0.000 0.893 191 P CB 0.097 31.115 31.700 -1.137 0.000 0.784 192 F N -1.929 118.045 119.950 0.040 0.000 2.411 192 F HA 0.409 4.936 4.527 0.000 0.000 0.324 192 F C 1.186 177.064 175.800 0.129 0.000 1.086 192 F CA -0.849 57.186 58.000 0.059 0.000 1.028 192 F CB 0.256 39.258 39.000 0.003 0.000 1.284 192 F HN -0.059 nan 8.300 nan 0.000 0.501 193 H N 0.703 119.908 119.070 0.224 0.000 2.860 193 H HA 0.584 5.140 4.556 0.000 0.000 0.312 193 H C -1.854 173.547 175.328 0.122 0.000 0.995 193 H CA -0.576 55.553 56.048 0.136 0.000 1.311 193 H CB 1.368 31.186 29.762 0.093 0.000 1.478 193 H HN 0.459 nan 8.280 nan 0.000 0.508 194 V N 5.567 125.457 119.914 -0.039 0.000 2.630 194 V HA 0.227 4.347 4.120 0.000 0.000 0.305 194 V C -0.136 175.800 176.094 -0.263 0.000 1.046 194 V CA -0.756 61.464 62.300 -0.133 0.000 0.934 194 V CB 1.947 33.839 31.823 0.115 0.000 1.003 194 V HN 0.526 nan 8.190 nan 0.000 0.451 195 V N 3.533 123.306 119.914 -0.235 0.000 2.347 195 V HA 0.711 4.831 4.120 0.000 0.000 0.280 195 V C 0.287 176.329 176.094 -0.086 0.000 1.021 195 V CA -0.498 61.682 62.300 -0.199 0.000 0.847 195 V CB 1.334 33.018 31.823 -0.233 0.000 0.990 195 V HN 0.963 nan 8.190 nan 0.000 0.444 196 A N 4.814 127.575 122.820 -0.099 0.000 2.271 196 A HA 0.740 5.060 4.320 0.000 0.000 0.317 196 A C -1.006 176.426 177.584 -0.252 0.000 1.245 196 A CA -0.440 51.574 52.037 -0.039 0.000 0.857 196 A CB 0.332 19.356 19.000 0.041 0.000 1.175 196 A HN 0.702 nan 8.150 nan 0.000 0.512 197 Y N 1.466 121.545 120.300 -0.369 0.000 2.335 197 Y HA 0.235 4.785 4.550 0.000 0.000 0.331 197 Y C 0.532 175.920 175.900 -0.853 0.000 1.094 197 Y CA 0.510 58.212 58.100 -0.663 0.000 1.253 197 Y CB 1.016 38.905 38.460 -0.951 0.000 1.203 197 Y HN 0.712 nan 8.280 nan 0.000 0.508 198 D N 3.588 123.658 120.400 -0.550 0.000 2.428 198 D HA 0.143 4.783 4.640 0.000 0.000 0.221 198 D C -0.784 175.364 176.300 -0.253 0.000 1.123 198 D CA -0.184 53.614 54.000 -0.336 0.000 0.869 198 D CB -0.025 40.696 40.800 -0.131 0.000 1.032 198 D HN 0.276 nan 8.370 nan 0.000 0.506 199 F N 1.682 121.654 119.950 0.038 0.000 2.684 199 F HA 0.391 4.918 4.527 0.000 0.000 0.298 199 F C 1.545 177.345 175.800 -0.000 0.000 1.120 199 F CA -0.560 57.456 58.000 0.026 0.000 1.332 199 F CB 0.368 39.346 39.000 -0.036 0.000 0.986 199 F HN 0.558 nan 8.300 nan 0.000 0.524 200 G N 0.768 109.637 108.800 0.114 0.000 2.754 200 G HA2 0.126 4.086 3.960 0.000 0.000 0.215 200 G HA3 0.126 4.086 3.960 0.000 0.000 0.215 200 G C 0.047 174.935 174.900 -0.020 0.000 1.121 200 G CA -0.511 44.602 45.100 0.021 0.000 0.954 200 G HN 0.579 nan 8.290 nan 0.000 0.511 201 A N 0.518 123.329 122.820 -0.014 0.000 2.520 201 A HA 0.572 4.892 4.320 0.000 0.000 0.245 201 A C 0.816 178.370 177.584 -0.049 0.000 1.072 201 A CA 0.444 52.470 52.037 -0.018 0.000 0.761 201 A CB 0.336 19.317 19.000 -0.032 0.000 1.004 201 A HN 0.542 nan 8.150 nan 0.000 0.499 202 K N 1.896 122.277 120.400 -0.031 0.000 2.322 202 K HA 0.154 4.474 4.320 0.000 0.000 0.283 202 K C 0.914 177.449 176.600 -0.109 0.000 1.042 202 K CA -0.288 55.968 56.287 -0.051 0.000 0.958 202 K CB 0.945 33.431 32.500 -0.024 0.000 0.984 202 K HN 0.719 nan 8.250 nan 0.000 0.473 203 R N 1.507 121.933 120.500 -0.122 0.000 2.159 203 R HA -0.200 4.140 4.340 0.000 0.000 0.237 203 R C 1.518 177.715 176.300 -0.172 0.000 1.131 203 R CA 1.277 57.239 56.100 -0.230 0.000 0.982 203 R CB -0.287 29.979 30.300 -0.058 0.000 0.868 203 R HN 0.521 nan 8.270 nan 0.000 0.453 204 N N 0.972 119.628 118.700 -0.074 0.000 2.309 204 N HA -0.048 4.692 4.740 0.000 0.000 0.182 204 N C 1.504 176.959 175.510 -0.092 0.000 1.018 204 N CA 0.842 53.862 53.050 -0.049 0.000 0.876 204 N CB 0.032 38.507 38.487 -0.020 0.000 0.972 204 N HN 0.193 nan 8.380 nan 0.000 0.434 205 I N 0.063 120.584 120.570 -0.081 0.000 2.202 205 I HA -0.266 3.904 4.170 0.000 0.000 0.242 205 I C 1.798 177.780 176.117 -0.224 0.000 1.091 205 I CA 0.826 62.087 61.300 -0.065 0.000 1.368 205 I CB -0.259 37.754 38.000 0.023 0.000 1.058 205 I HN 0.157 nan 8.210 nan 0.000 0.410 206 L N 0.087 121.115 121.223 -0.325 0.000 2.017 206 L HA -0.208 4.132 4.340 0.000 0.000 0.208 206 L C 2.744 179.481 176.870 -0.220 0.000 1.073 206 L CA 1.498 56.062 54.840 -0.460 0.000 0.745 206 L CB -0.799 40.587 42.059 -1.122 0.000 0.894 206 L HN 0.171 nan 8.230 nan 0.000 0.432 207 R N -0.181 120.261 120.500 -0.096 0.000 2.081 207 R HA -0.100 4.240 4.340 0.000 0.000 0.235 207 R C 2.361 178.662 176.300 0.002 0.000 1.131 207 R CA 1.464 57.655 56.100 0.152 0.000 0.960 207 R CB -0.236 30.172 30.300 0.181 0.000 0.856 207 R HN 0.317 nan 8.270 nan 0.000 0.436 208 M N 0.189 119.688 119.600 -0.167 0.000 2.394 208 M HA -0.111 4.369 4.480 0.000 0.000 0.264 208 M C 1.928 178.025 176.300 -0.339 0.000 1.073 208 M CA 1.185 56.285 55.300 -0.333 0.000 1.111 208 M CB 0.015 32.231 32.600 -0.639 0.000 1.401 208 M HN 0.176 nan 8.290 nan 0.000 0.448 209 L N -0.910 120.176 121.223 -0.228 0.000 2.072 209 L HA -0.147 4.193 4.340 0.000 0.000 0.205 209 L C 2.356 179.255 176.870 0.048 0.000 1.079 209 L CA 0.704 55.513 54.840 -0.052 0.000 0.752 209 L CB -0.467 41.582 42.059 -0.015 0.000 0.906 209 L HN 0.070 nan 8.230 nan 0.000 0.436 210 V N -0.192 119.768 119.914 0.076 0.000 2.332 210 V HA -0.312 3.808 4.120 0.000 0.000 0.248 210 V C 2.014 178.150 176.094 0.069 0.000 1.055 210 V CA 1.882 64.256 62.300 0.123 0.000 1.038 210 V CB -0.582 31.366 31.823 0.208 0.000 0.651 210 V HN 0.449 nan 8.190 nan 0.000 0.450 211 D N 0.018 120.435 120.400 0.029 0.000 2.221 211 D HA -0.160 4.480 4.640 0.000 0.000 0.204 211 D C 2.256 178.569 176.300 0.022 0.000 0.982 211 D CA 1.124 55.128 54.000 0.007 0.000 0.857 211 D CB -0.246 40.531 40.800 -0.038 0.000 0.934 211 D HN 0.404 nan 8.370 nan 0.000 0.475 212 R N -0.801 119.726 120.500 0.044 0.000 2.310 212 R HA 0.258 4.598 4.340 0.000 0.000 0.202 212 R C 1.009 177.413 176.300 0.174 0.000 0.933 212 R CA 0.508 56.672 56.100 0.106 0.000 1.054 212 R CB 0.567 30.943 30.300 0.127 0.000 0.985 212 R HN 0.118 nan 8.270 nan 0.000 0.489 213 G N 0.279 109.144 108.800 0.109 0.000 2.167 213 G HA2 -0.221 3.739 3.960 0.000 0.000 0.194 213 G HA3 -0.221 3.739 3.960 0.000 0.000 0.194 213 G C -0.181 174.770 174.900 0.085 0.000 1.027 213 G CA -0.539 44.574 45.100 0.022 0.000 0.717 213 G HN 0.284 nan 8.290 nan 0.000 0.501 214 C N 0.555 119.964 119.300 0.180 0.000 2.411 214 C HA 0.853 5.313 4.460 0.000 0.000 0.330 214 C C 0.717 175.815 174.990 0.180 0.000 1.224 214 C CA -0.958 58.200 59.018 0.233 0.000 1.770 214 C CB 1.254 29.143 27.740 0.248 0.000 2.297 214 C HN 0.761 nan 8.230 nan 0.000 0.507 215 R N 3.336 123.958 120.500 0.203 0.000 2.338 215 R HA 0.783 5.123 4.340 0.000 0.000 0.317 215 R C -1.500 174.981 176.300 0.303 0.000 0.968 215 R CA -0.403 55.816 56.100 0.198 0.000 0.849 215 R CB 0.562 30.930 30.300 0.114 0.000 1.128 215 R HN 0.740 nan 8.270 nan 0.000 0.448 216 L N 2.074 123.456 121.223 0.265 0.000 2.352 216 L HA 0.539 4.879 4.340 0.000 0.000 0.269 216 L C -0.097 176.896 176.870 0.205 0.000 1.034 216 L CA -1.063 53.918 54.840 0.234 0.000 0.806 216 L CB 2.211 44.370 42.059 0.166 0.000 1.244 216 L HN 0.697 nan 8.230 nan 0.000 0.447 217 T N 2.572 117.203 114.554 0.129 0.000 3.008 217 T HA 0.425 4.775 4.350 0.000 0.000 0.328 217 T C -0.367 174.243 174.700 -0.150 0.000 1.020 217 T CA -0.415 61.716 62.100 0.051 0.000 1.043 217 T CB 0.591 69.605 68.868 0.243 0.000 1.010 217 T HN 0.154 nan 8.240 nan 0.000 0.466 218 I N 4.788 125.139 120.570 -0.365 0.000 2.416 218 I HA 0.375 4.545 4.170 0.000 0.000 0.288 218 I C 0.632 176.508 176.117 -0.402 0.000 1.051 218 I CA -0.824 60.159 61.300 -0.529 0.000 1.375 218 I CB 0.038 37.411 38.000 -1.045 0.000 1.407 218 I HN 0.339 nan 8.210 nan 0.000 0.516 219 V N 5.099 124.789 119.914 -0.372 0.000 2.769 219 V HA 0.696 4.817 4.120 0.000 0.000 0.312 219 V C -2.697 173.227 176.094 -0.283 0.000 1.061 219 V CA -2.525 59.575 62.300 -0.334 0.000 0.931 219 V CB 1.783 33.309 31.823 -0.495 0.000 1.010 219 V HN 0.435 nan 8.190 nan 0.000 0.433 220 P HA 0.186 nan 4.420 nan 0.000 0.268 220 P C 0.874 178.209 177.300 0.059 0.000 1.208 220 P CA 0.690 63.780 63.100 -0.017 0.000 0.777 220 P CB 0.814 32.528 31.700 0.024 0.000 0.875 221 A N 2.932 125.881 122.820 0.216 0.000 1.892 221 A HA -0.270 4.050 4.320 0.000 0.000 0.218 221 A C 1.679 179.711 177.584 0.747 0.000 1.188 221 A CA 1.924 54.332 52.037 0.618 0.000 0.631 221 A CB -1.306 18.098 19.000 0.674 0.000 0.822 221 A HN 0.643 nan 8.150 nan 0.000 0.447 222 Q N 0.139 120.116 119.800 0.296 0.000 2.415 222 Q HA 0.117 4.457 4.340 0.000 0.000 0.206 222 Q C -0.042 176.109 176.000 0.251 0.000 0.946 222 Q CA 0.248 56.144 55.803 0.156 0.000 0.951 222 Q CB -0.138 28.423 28.738 -0.295 0.000 1.026 222 Q HN 0.502 nan 8.270 nan 0.000 0.510 223 T N 1.413 116.158 114.554 0.318 0.000 2.928 223 T HA 0.087 4.437 4.350 0.000 0.000 0.305 223 T C 0.379 175.293 174.700 0.356 0.000 1.035 223 T CA -0.112 62.126 62.100 0.231 0.000 1.145 223 T CB 0.649 69.530 68.868 0.022 0.000 0.963 223 T HN 0.367 nan 8.240 nan 0.000 0.545 224 S N 2.301 118.128 115.700 0.212 0.000 2.548 224 S HA 0.426 4.896 4.470 0.000 0.000 0.277 224 S C 1.652 176.365 174.600 0.190 0.000 1.315 224 S CA -0.492 57.805 58.200 0.161 0.000 1.050 224 S CB 1.048 64.301 63.200 0.088 0.000 0.918 224 S HN 0.783 nan 8.310 nan 0.000 0.497 225 A N 3.113 125.961 122.820 0.046 0.000 1.903 225 A HA -0.178 4.142 4.320 0.000 0.000 0.219 225 A C 2.030 179.697 177.584 0.139 0.000 1.191 225 A CA 2.223 54.206 52.037 -0.091 0.000 0.638 225 A CB -1.315 17.262 19.000 -0.705 0.000 0.823 225 A HN 0.917 nan 8.150 nan 0.000 0.451 226 E N 0.190 120.425 120.200 0.059 0.000 2.035 226 E HA -0.210 4.140 4.350 0.000 0.000 0.204 226 E C 1.718 178.386 176.600 0.114 0.000 1.025 226 E CA 1.678 58.125 56.400 0.078 0.000 0.835 226 E CB -0.435 29.291 29.700 0.044 0.000 0.764 226 E HN 0.588 nan 8.360 nan 0.000 0.457 227 D N -0.583 119.882 120.400 0.108 0.000 2.172 227 D HA -0.146 4.494 4.640 0.000 0.000 0.196 227 D C 1.892 178.263 176.300 0.118 0.000 0.999 227 D CA 0.799 54.858 54.000 0.099 0.000 0.856 227 D CB -0.219 40.633 40.800 0.085 0.000 0.934 227 D HN 0.022 nan 8.370 nan 0.000 0.453 228 V N 0.421 120.445 119.914 0.182 0.000 2.255 228 V HA -0.184 3.936 4.120 0.000 0.000 0.243 228 V C 2.611 178.816 176.094 0.185 0.000 1.038 228 V CA 1.020 63.440 62.300 0.200 0.000 1.008 228 V CB -0.446 31.620 31.823 0.404 0.000 0.645 228 V HN 0.224 nan 8.190 nan 0.000 0.449 229 L N -0.352 121.022 121.223 0.251 0.000 2.089 229 L HA -0.301 4.039 4.340 0.000 0.000 0.213 229 L C 2.549 179.504 176.870 0.143 0.000 1.079 229 L CA 1.813 56.776 54.840 0.206 0.000 0.758 229 L CB -0.701 41.481 42.059 0.206 0.000 0.891 229 L HN 0.334 nan 8.230 nan 0.000 0.433 230 K N -0.358 120.117 120.400 0.125 0.000 2.211 230 K HA -0.163 4.157 4.320 0.000 0.000 0.204 230 K C 2.001 178.662 176.600 0.102 0.000 1.047 230 K CA 1.311 57.658 56.287 0.100 0.000 0.935 230 K CB -0.092 32.459 32.500 0.085 0.000 0.728 230 K HN 0.382 nan 8.250 nan 0.000 0.452 231 M N -0.445 119.225 119.600 0.116 0.000 2.492 231 M HA -0.019 4.461 4.480 0.000 0.000 0.262 231 M C -0.233 176.171 176.300 0.173 0.000 1.090 231 M CA 0.705 56.090 55.300 0.142 0.000 1.110 231 M CB -0.245 32.454 32.600 0.165 0.000 1.407 231 M HN 0.139 nan 8.290 nan 0.000 0.470 232 N N -0.307 118.480 118.700 0.144 0.000 2.783 232 N HA -0.081 4.660 4.740 0.000 0.000 0.247 232 N C -2.598 173.013 175.510 0.168 0.000 1.089 232 N CA -0.242 52.901 53.050 0.155 0.000 0.690 232 N CB -1.261 37.312 38.487 0.143 0.000 0.991 232 N HN 0.281 nan 8.380 nan 0.000 0.552 233 P HA 0.020 nan 4.420 nan 0.000 0.265 233 P C 0.065 177.379 177.300 0.024 0.000 1.193 233 P CA 0.253 63.324 63.100 -0.050 0.000 0.765 233 P CB 0.637 32.237 31.700 -0.167 0.000 0.823 234 D N 0.845 121.263 120.400 0.030 0.000 2.317 234 D HA 0.081 4.721 4.640 0.000 0.000 0.211 234 D C 1.073 177.284 176.300 -0.149 0.000 0.966 234 D CA 1.106 55.159 54.000 0.089 0.000 0.876 234 D CB 0.335 41.231 40.800 0.160 0.000 0.927 234 D HN 0.602 nan 8.370 nan 0.000 0.519 235 G N -0.179 108.523 108.800 -0.163 0.000 2.632 235 G HA2 0.531 4.491 3.960 0.000 0.000 0.292 235 G HA3 0.531 4.491 3.960 0.000 0.000 0.292 235 G C -1.554 173.345 174.900 -0.003 0.000 1.465 235 G CA -0.702 44.330 45.100 -0.114 0.000 0.824 235 G HN -0.014 nan 8.290 nan 0.000 0.509 236 I N 0.482 121.096 120.570 0.073 0.000 2.509 236 I HA 0.563 4.733 4.170 0.000 0.000 0.293 236 I C -1.252 174.942 176.117 0.127 0.000 1.020 236 I CA -0.822 60.459 61.300 -0.032 0.000 1.088 236 I CB 2.246 40.016 38.000 -0.384 0.000 1.267 236 I HN 0.442 nan 8.210 nan 0.000 0.430 237 F N 7.093 127.001 119.950 -0.071 0.000 2.540 237 F HA 0.648 5.176 4.527 0.000 0.000 0.317 237 F C -1.481 174.227 175.800 -0.153 0.000 1.104 237 F CA -0.787 57.107 58.000 -0.176 0.000 0.913 237 F CB 1.350 40.257 39.000 -0.155 0.000 1.170 237 F HN 0.157 nan 8.300 nan 0.000 0.450 238 L N 5.986 126.466 121.223 -1.238 0.000 2.294 238 L HA 0.476 4.816 4.340 0.000 0.000 0.283 238 L C 0.346 176.404 176.870 -1.354 0.000 1.015 238 L CA -0.807 53.501 54.840 -0.886 0.000 0.831 238 L CB 1.099 42.944 42.059 -0.358 0.000 1.217 238 L HN 0.724 nan 8.230 nan 0.000 0.420 239 S N 2.692 117.876 115.700 -0.859 0.000 2.626 239 S HA 0.235 4.705 4.470 0.000 0.000 0.257 239 S C 0.203 174.735 174.600 -0.114 0.000 1.288 239 S CA -0.732 57.231 58.200 -0.395 0.000 0.980 239 S CB 0.667 63.822 63.200 -0.074 0.000 0.975 239 S HN 0.764 nan 8.310 nan 0.000 0.577 240 N N 0.378 119.070 118.700 -0.013 0.000 2.381 240 N HA 0.563 5.303 4.740 0.000 0.000 0.254 240 N C 0.067 175.615 175.510 0.062 0.000 1.264 240 N CA -0.090 52.972 53.050 0.022 0.000 0.942 240 N CB 0.589 39.155 38.487 0.132 0.000 1.190 240 N HN 1.049 nan 8.380 nan 0.000 0.495 241 G N -0.935 107.886 108.800 0.036 0.000 2.387 241 G HA2 0.359 4.319 3.960 0.000 0.000 0.294 241 G HA3 0.359 4.319 3.960 0.000 0.000 0.294 241 G C -3.349 171.563 174.900 0.019 0.000 1.509 241 G CA -0.869 44.256 45.100 0.042 0.000 0.806 241 G HN 0.512 nan 8.290 nan 0.000 0.546 242 P HA 0.567 nan 4.420 nan 0.000 0.276 242 P C 0.859 178.197 177.300 0.063 0.000 1.252 242 P CA 1.153 64.292 63.100 0.066 0.000 0.802 242 P CB 1.220 32.976 31.700 0.093 0.000 1.035 243 G N 0.689 109.562 108.800 0.121 0.000 2.741 243 G HA2 -0.176 3.784 3.960 0.000 0.000 0.222 243 G HA3 -0.176 3.784 3.960 0.000 0.000 0.222 243 G C -0.849 174.000 174.900 -0.084 0.000 1.364 243 G CA -0.399 44.758 45.100 0.095 0.000 0.866 243 G HN 0.669 nan 8.290 nan 0.000 0.555 244 D N 0.885 121.086 120.400 -0.331 0.000 2.351 244 D HA 0.403 5.043 4.640 0.000 0.000 0.251 244 D C -0.412 175.525 176.300 -0.606 0.000 1.137 244 D CA -1.508 51.931 54.000 -0.936 0.000 0.879 244 D CB 1.418 41.825 40.800 -0.656 0.000 1.181 244 D HN 0.047 nan 8.370 nan 0.000 0.448 245 P HA -0.046 nan 4.420 nan 0.000 0.220 245 P C 1.039 178.077 177.300 -0.436 0.000 1.152 245 P CA 0.826 63.642 63.100 -0.475 0.000 0.812 245 P CB 0.113 31.566 31.700 -0.413 0.000 0.792 246 A N 1.880 124.447 122.820 -0.420 0.000 1.881 246 A HA -0.174 4.147 4.320 0.000 0.000 0.219 246 A C -0.099 177.323 177.584 -0.271 0.000 1.215 246 A CA 2.782 54.630 52.037 -0.314 0.000 0.648 246 A CB -2.513 16.322 19.000 -0.274 0.000 0.832 246 A HN 0.258 nan 8.150 nan 0.000 0.455 247 P HA 0.044 nan 4.420 nan 0.000 0.242 247 P C -0.070 177.104 177.300 -0.211 0.000 1.197 247 P CA 0.415 63.407 63.100 -0.179 0.000 0.765 247 P CB -0.659 30.966 31.700 -0.126 0.000 0.936 248 C N 2.170 121.252 119.300 -0.364 0.000 3.305 248 C HA 0.061 4.521 4.460 0.000 0.000 0.566 248 C C 1.898 176.421 174.990 -0.778 0.000 1.178 248 C CA -0.496 58.132 59.018 -0.650 0.000 1.317 248 C CB -2.183 25.032 27.740 -0.876 0.000 1.634 248 C HN 0.369 nan 8.230 nan 0.000 0.643 249 D N 1.944 122.118 120.400 -0.376 0.000 2.192 249 D HA -0.350 4.290 4.640 0.000 0.000 0.189 249 D C 1.455 177.606 176.300 -0.249 0.000 1.007 249 D CA 2.476 56.333 54.000 -0.239 0.000 0.859 249 D CB -0.923 39.830 40.800 -0.078 0.000 0.936 249 D HN 0.673 nan 8.370 nan 0.000 0.447 250 Y N 0.012 120.259 120.300 -0.088 0.000 2.102 250 Y HA -0.129 4.422 4.550 0.000 0.000 0.280 250 Y C 2.805 178.653 175.900 -0.087 0.000 1.178 250 Y CA 1.430 59.495 58.100 -0.059 0.000 1.146 250 Y CB -1.235 37.224 38.460 -0.001 0.000 0.968 250 Y HN 0.148 nan 8.280 nan 0.000 0.504 251 A N 1.594 124.086 122.820 -0.547 0.000 1.898 251 A HA -0.059 4.261 4.320 0.000 0.000 0.216 251 A C 2.294 179.663 177.584 -0.359 0.000 1.181 251 A CA 1.678 53.469 52.037 -0.411 0.000 0.620 251 A CB -0.999 17.582 19.000 -0.698 0.000 0.819 251 A HN 0.568 nan 8.150 nan 0.000 0.442 252 I N -0.384 119.948 120.570 -0.396 0.000 2.091 252 I HA -0.274 3.896 4.170 0.000 0.000 0.239 252 I C 2.616 178.600 176.117 -0.222 0.000 1.061 252 I CA 2.057 63.180 61.300 -0.295 0.000 1.317 252 I CB -1.455 36.378 38.000 -0.279 0.000 1.031 252 I HN 0.248 nan 8.210 nan 0.000 0.401 253 T N 1.091 115.529 114.554 -0.194 0.000 2.635 253 T HA -0.237 4.113 4.350 0.000 0.000 0.267 253 T C 2.052 176.627 174.700 -0.207 0.000 1.040 253 T CA 1.930 63.936 62.100 -0.157 0.000 1.156 253 T CB -0.408 68.397 68.868 -0.104 0.000 0.863 253 T HN 0.537 nan 8.240 nan 0.000 0.430 254 A N 0.793 123.470 122.820 -0.238 0.000 1.877 254 A HA -0.057 4.263 4.320 0.000 0.000 0.216 254 A C 2.299 179.505 177.584 -0.629 0.000 1.186 254 A CA 1.479 53.263 52.037 -0.421 0.000 0.620 254 A CB -0.864 17.969 19.000 -0.278 0.000 0.822 254 A HN 0.522 nan 8.150 nan 0.000 0.443 255 I N -0.589 119.808 120.570 -0.288 0.000 2.208 255 I HA -0.351 3.819 4.170 0.000 0.000 0.245 255 I C 2.801 178.865 176.117 -0.087 0.000 1.097 255 I CA 1.748 63.023 61.300 -0.042 0.000 1.363 255 I CB -0.342 37.620 38.000 -0.063 0.000 1.051 255 I HN 0.436 nan 8.210 nan 0.000 0.413 256 Q N 0.274 119.982 119.800 -0.154 0.000 2.112 256 Q HA -0.295 4.045 4.340 0.000 0.000 0.206 256 Q C 2.198 178.128 176.000 -0.116 0.000 0.987 256 Q CA 1.770 57.505 55.803 -0.113 0.000 0.858 256 Q CB -0.039 28.629 28.738 -0.117 0.000 0.905 256 Q HN 0.281 nan 8.270 nan 0.000 0.420 257 K N -0.303 119.955 120.400 -0.237 0.000 2.057 257 K HA -0.134 4.186 4.320 0.000 0.000 0.207 257 K C 1.568 178.085 176.600 -0.138 0.000 1.049 257 K CA 1.267 57.405 56.287 -0.249 0.000 0.931 257 K CB -0.094 32.170 32.500 -0.394 0.000 0.714 257 K HN 0.109 nan 8.250 nan 0.000 0.440 258 F N 0.487 120.434 119.950 -0.006 0.000 2.186 258 F HA -0.040 4.487 4.527 0.000 0.000 0.299 258 F C 1.725 177.524 175.800 -0.001 0.000 1.090 258 F CA 0.736 58.737 58.000 0.002 0.000 1.307 258 F CB -0.623 38.372 39.000 -0.009 0.000 1.019 258 F HN -0.061 nan 8.300 nan 0.000 0.489 259 L N -0.318 121.003 121.223 0.163 0.000 2.353 259 L HA -0.180 4.160 4.340 0.000 0.000 0.220 259 L C 1.902 178.816 176.870 0.073 0.000 1.133 259 L CA 1.160 56.058 54.840 0.096 0.000 0.798 259 L CB -0.518 41.572 42.059 0.051 0.000 0.922 259 L HN 0.201 nan 8.230 nan 0.000 0.445 260 E N -0.879 119.359 120.200 0.062 0.000 2.435 260 E HA -0.060 4.290 4.350 0.000 0.000 0.195 260 E C 1.156 177.801 176.600 0.074 0.000 1.029 260 E CA 0.568 56.999 56.400 0.050 0.000 0.865 260 E CB 0.239 29.955 29.700 0.027 0.000 0.833 260 E HN 0.496 nan 8.360 nan 0.000 0.510 261 T N -1.889 112.727 114.554 0.104 0.000 2.888 261 T HA 0.139 4.489 4.350 0.000 0.000 0.283 261 T C 0.536 175.305 174.700 0.114 0.000 1.013 261 T CA -0.673 61.498 62.100 0.119 0.000 0.938 261 T CB 1.072 70.030 68.868 0.150 0.000 1.298 261 T HN -0.299 nan 8.240 nan 0.000 0.580 262 D N -0.353 120.135 120.400 0.146 0.000 2.398 262 D HA 0.323 4.963 4.640 0.000 0.000 0.210 262 D C 0.313 176.646 176.300 0.054 0.000 1.094 262 D CA -0.130 53.969 54.000 0.165 0.000 0.839 262 D CB -0.140 40.810 40.800 0.250 0.000 0.963 262 D HN 0.543 nan 8.370 nan 0.000 0.506 263 I N 2.507 123.006 120.570 -0.120 0.000 2.648 263 I HA 0.089 4.259 4.170 0.000 0.000 0.284 263 I C -2.022 173.900 176.117 -0.324 0.000 1.153 263 I CA -1.601 59.365 61.300 -0.557 0.000 1.426 263 I CB 0.292 38.071 38.000 -0.368 0.000 1.381 263 I HN -0.283 nan 8.210 nan 0.000 0.571 264 P HA 0.159 nan 4.420 nan 0.000 0.271 264 P C -0.843 176.514 177.300 0.095 0.000 1.216 264 P CA -0.063 62.994 63.100 -0.072 0.000 0.776 264 P CB 0.805 32.448 31.700 -0.094 0.000 0.881 265 V N 4.241 124.265 119.914 0.182 0.000 2.638 265 V HA 0.530 4.650 4.120 0.000 0.000 0.306 265 V C -0.918 175.243 176.094 0.111 0.000 1.052 265 V CA -0.397 61.975 62.300 0.121 0.000 0.885 265 V CB 1.729 33.563 31.823 0.017 0.000 0.999 265 V HN 0.395 nan 8.190 nan 0.000 0.424 266 F N 3.132 122.865 119.950 -0.360 0.000 2.562 266 F HA 0.861 5.388 4.527 0.000 0.000 0.319 266 F C 0.118 175.556 175.800 -0.604 0.000 1.154 266 F CA -1.033 56.520 58.000 -0.746 0.000 0.931 266 F CB 1.904 40.110 39.000 -1.323 0.000 1.198 266 F HN 0.588 nan 8.300 nan 0.000 0.444 267 G N 6.248 114.583 108.800 -0.775 0.000 2.495 267 G HA2 0.679 4.639 3.960 0.000 0.000 0.318 267 G HA3 0.679 4.639 3.960 0.000 0.000 0.318 267 G C -1.347 173.019 174.900 -0.891 0.000 1.257 267 G CA -0.605 43.980 45.100 -0.859 0.000 0.962 267 G HN 0.689 nan 8.290 nan 0.000 0.483 271 G N -1.029 107.627 108.800 -0.241 0.000 2.534 271 G HA2 -0.226 3.734 3.960 0.000 0.000 0.217 271 G HA3 -0.226 3.734 3.960 0.000 0.000 0.217 271 G C 1.180 175.901 174.900 -0.299 0.000 1.128 271 G CA 1.081 46.004 45.100 -0.295 0.000 0.784 271 G HN 0.665 nan 8.290 nan 0.000 0.542 272 H N -0.019 118.834 119.070 -0.362 0.000 2.372 272 H HA 0.108 4.664 4.556 0.000 0.000 0.301 272 H C 2.512 177.684 175.328 -0.259 0.000 1.065 272 H CA 1.625 57.484 56.048 -0.314 0.000 1.364 272 H CB -0.005 29.561 29.762 -0.326 0.000 1.406 272 H HN 0.348 nan 8.280 nan 0.000 0.521 273 Q N 0.257 119.879 119.800 -0.297 0.000 2.084 273 Q HA -0.081 4.259 4.340 0.000 0.000 0.202 273 Q C 2.461 178.254 176.000 -0.346 0.000 0.978 273 Q CA 1.670 57.271 55.803 -0.337 0.000 0.844 273 Q CB 0.016 28.618 28.738 -0.226 0.000 0.898 273 Q HN 0.472 nan 8.270 nan 0.000 0.426 274 L N 0.055 121.069 121.223 -0.349 0.000 1.989 274 L HA -0.225 4.115 4.340 0.000 0.000 0.211 274 L C 2.355 179.047 176.870 -0.297 0.000 1.071 274 L CA 0.687 55.310 54.840 -0.362 0.000 0.749 274 L CB -0.591 41.203 42.059 -0.442 0.000 0.890 274 L HN 0.301 nan 8.230 nan 0.000 0.431 275 L N 0.448 121.503 121.223 -0.281 0.000 2.013 275 L HA -0.234 4.106 4.340 0.000 0.000 0.212 275 L C 2.642 179.384 176.870 -0.213 0.000 1.073 275 L CA 2.234 56.942 54.840 -0.220 0.000 0.753 275 L CB -0.977 40.954 42.059 -0.214 0.000 0.890 275 L HN 0.191 nan 8.230 nan 0.000 0.432 276 A N -0.679 121.968 122.820 -0.290 0.000 1.908 276 A HA -0.201 4.119 4.320 0.000 0.000 0.218 276 A C 2.328 179.793 177.584 -0.198 0.000 1.181 276 A CA 2.119 53.999 52.037 -0.262 0.000 0.627 276 A CB -0.945 17.828 19.000 -0.378 0.000 0.818 276 A HN 0.535 nan 8.150 nan 0.000 0.445 277 L N -0.927 120.164 121.223 -0.219 0.000 2.046 277 L HA -0.176 4.164 4.340 0.000 0.000 0.208 277 L C 2.955 179.728 176.870 -0.162 0.000 1.077 277 L CA 1.046 55.771 54.840 -0.191 0.000 0.747 277 L CB -0.415 41.508 42.059 -0.227 0.000 0.896 277 L HN 0.434 nan 8.230 nan 0.000 0.432 278 A N -1.364 121.355 122.820 -0.169 0.000 2.172 278 A HA -0.084 4.236 4.320 0.000 0.000 0.216 278 A C 2.187 179.711 177.584 -0.099 0.000 1.154 278 A CA 1.445 53.399 52.037 -0.138 0.000 0.701 278 A CB -0.253 18.663 19.000 -0.140 0.000 0.789 278 A HN 0.388 nan 8.150 nan 0.000 0.465 279 S N -1.907 113.735 115.700 -0.097 0.000 2.540 279 S HA 0.404 4.874 4.470 0.000 0.000 0.218 279 S C 1.243 175.807 174.600 -0.061 0.000 0.977 279 S CA 0.570 58.731 58.200 -0.065 0.000 0.918 279 S CB 0.494 63.663 63.200 -0.051 0.000 0.806 279 S HN 1.524 nan 8.310 nan 0.000 0.496 280 G N 1.251 110.005 108.800 -0.077 0.000 2.148 280 G HA2 -0.083 3.877 3.960 0.000 0.000 0.203 280 G HA3 -0.083 3.877 3.960 0.000 0.000 0.203 280 G C 0.145 175.003 174.900 -0.070 0.000 0.993 280 G CA -0.160 44.900 45.100 -0.068 0.000 0.661 280 G HN 0.769 nan 8.290 nan 0.000 0.518 281 A N -0.256 122.511 122.820 -0.088 0.000 2.246 281 A HA 0.813 5.133 4.320 0.000 0.000 0.291 281 A C 0.381 177.908 177.584 -0.094 0.000 1.103 281 A CA -0.182 51.803 52.037 -0.088 0.000 0.844 281 A CB 0.712 19.648 19.000 -0.106 0.000 1.136 281 A HN 0.270 nan 8.150 nan 0.000 0.500 282 K N 0.747 121.098 120.400 -0.082 0.000 2.324 282 K HA 0.504 4.824 4.320 0.000 0.000 0.253 282 K C -0.868 175.689 176.600 -0.071 0.000 0.932 282 K CA -0.362 55.880 56.287 -0.075 0.000 0.799 282 K CB 1.921 34.390 32.500 -0.052 0.000 1.154 282 K HN 0.859 nan 8.250 nan 0.000 0.425 283 T N -1.599 112.911 114.554 -0.073 0.000 2.895 283 T HA 0.637 4.987 4.350 0.000 0.000 0.283 283 T C 0.201 174.914 174.700 0.022 0.000 1.014 283 T CA -0.747 61.329 62.100 -0.041 0.000 1.037 283 T CB 1.275 70.094 68.868 -0.083 0.000 1.006 283 T HN 0.353 nan 8.240 nan 0.000 0.468 284 V N -0.565 119.396 119.914 0.078 0.000 3.074 284 V HA 0.706 4.826 4.120 0.000 0.000 0.314 284 V C -0.438 175.766 176.094 0.183 0.000 1.117 284 V CA -1.383 60.979 62.300 0.103 0.000 1.014 284 V CB 1.827 33.666 31.823 0.025 0.000 1.057 284 V HN 1.053 nan 8.190 nan 0.000 0.438 285 K N 2.285 122.736 120.400 0.086 0.000 2.234 285 K HA 0.541 4.861 4.320 0.000 0.000 0.277 285 K C -0.351 176.108 176.600 -0.236 0.000 1.038 285 K CA -0.529 55.629 56.287 -0.215 0.000 0.888 285 K CB 1.191 33.547 32.500 -0.240 0.000 1.091 285 K HN 0.791 nan 8.250 nan 0.000 0.467 286 M N 3.046 122.445 119.600 -0.335 0.000 2.232 286 M HA -0.008 4.472 4.480 0.000 0.000 0.321 286 M C 1.635 177.777 176.300 -0.262 0.000 1.101 286 M CA 0.474 55.590 55.300 -0.306 0.000 1.181 286 M CB 0.695 33.035 32.600 -0.433 0.000 1.432 286 M HN 0.620 nan 8.290 nan 0.000 0.457 287 K N 1.445 121.700 120.400 -0.242 0.000 1.987 287 K HA -0.209 4.111 4.320 0.000 0.000 0.216 287 K C 1.126 177.710 176.600 -0.027 0.000 1.051 287 K CA 2.427 58.642 56.287 -0.119 0.000 0.942 287 K CB -0.001 32.455 32.500 -0.074 0.000 0.722 287 K HN 0.717 nan 8.250 nan 0.000 0.444 288 F N -2.648 117.277 119.950 -0.042 0.000 2.834 288 F HA 0.437 4.964 4.527 0.000 0.000 0.332 288 F C 0.594 176.347 175.800 -0.077 0.000 1.056 288 F CA 0.094 58.080 58.000 -0.024 0.000 1.178 288 F CB 0.218 39.264 39.000 0.077 0.000 1.037 288 F HN 0.263 nan 8.300 nan 0.000 0.580 289 G N 1.056 109.548 108.800 -0.514 0.000 2.615 289 G HA2 -0.149 3.811 3.960 0.000 0.000 0.218 289 G HA3 -0.149 3.811 3.960 0.000 0.000 0.218 289 G C -1.238 173.303 174.900 -0.598 0.000 1.339 289 G CA -0.354 44.361 45.100 -0.641 0.000 0.884 289 G HN 0.771 nan 8.290 nan 0.000 0.559 290 H N 0.188 118.685 119.070 -0.955 0.000 2.800 290 H HA 0.596 5.152 4.556 0.000 0.000 0.322 290 H C -0.921 173.962 175.328 -0.741 0.000 0.979 290 H CA -0.617 55.060 56.048 -0.618 0.000 1.277 290 H CB 1.307 30.721 29.762 -0.580 0.000 1.484 290 H HN 0.619 nan 8.280 nan 0.000 0.512 291 H N 2.155 121.291 119.070 0.109 0.000 3.172 291 H HA 0.562 5.118 4.556 0.000 0.000 0.322 291 H C 0.055 175.484 175.328 0.170 0.000 1.003 291 H CA -0.547 55.575 56.048 0.124 0.000 1.466 291 H CB 1.740 31.551 29.762 0.081 0.000 1.673 291 H HN 0.952 nan 8.280 nan 0.000 0.512 292 G N 0.227 109.202 108.800 0.292 0.000 2.317 292 G HA2 0.412 4.372 3.960 0.000 0.000 0.293 292 G HA3 0.412 4.372 3.960 0.000 0.000 0.293 292 G C -0.475 174.557 174.900 0.221 0.000 1.287 292 G CA -0.260 44.997 45.100 0.261 0.000 0.850 292 G HN 0.707 nan 8.290 nan 0.000 0.515 293 G N -0.368 108.545 108.800 0.188 0.000 4.552 293 G HA2 0.421 4.381 3.960 0.000 0.000 0.281 293 G HA3 0.421 4.381 3.960 0.000 0.000 0.281 293 G C 0.266 175.241 174.900 0.126 0.000 1.037 293 G CA 0.622 45.813 45.100 0.152 0.000 0.806 293 G HN 1.045 nan 8.290 nan 0.000 0.495 294 N N -1.054 117.729 118.700 0.139 0.000 2.241 294 N HA 0.081 4.822 4.740 0.000 0.000 0.238 294 N C -0.336 175.149 175.510 -0.042 0.000 1.244 294 N CA -0.607 52.494 53.050 0.085 0.000 0.880 294 N CB -0.444 38.126 38.487 0.137 0.000 1.179 294 N HN 0.323 nan 8.380 nan 0.000 0.513 295 H N 2.830 121.812 119.070 -0.147 0.000 3.017 295 H HA 0.207 4.763 4.556 0.000 0.000 0.276 295 H C -2.180 172.887 175.328 -0.434 0.000 1.062 295 H CA -1.040 54.738 56.048 -0.451 0.000 1.486 295 H CB 0.891 30.499 29.762 -0.257 0.000 1.507 295 H HN 0.145 nan 8.280 nan 0.000 0.508 296 P HA 0.056 nan 4.420 nan 0.000 0.281 296 P C -1.052 176.221 177.300 -0.045 0.000 1.252 296 P CA -0.209 62.742 63.100 -0.248 0.000 0.778 296 P CB 1.540 33.066 31.700 -0.290 0.000 0.895 297 V N 4.078 124.023 119.914 0.052 0.000 2.577 297 V HA 0.361 4.481 4.120 0.000 0.000 0.303 297 V C 0.206 176.399 176.094 0.166 0.000 1.042 297 V CA -0.707 61.669 62.300 0.127 0.000 0.872 297 V CB 2.102 34.026 31.823 0.168 0.000 0.998 297 V HN 0.459 nan 8.190 nan 0.000 0.423 298 K N 2.672 123.173 120.400 0.169 0.000 2.156 298 K HA 0.337 4.657 4.320 0.000 0.000 0.271 298 K C -0.666 176.057 176.600 0.205 0.000 0.995 298 K CA -0.574 55.806 56.287 0.154 0.000 0.890 298 K CB 1.137 33.690 32.500 0.088 0.000 1.073 298 K HN 0.750 nan 8.250 nan 0.000 0.454 299 D N 4.912 125.404 120.400 0.153 0.000 2.453 299 D HA -0.011 4.629 4.640 0.000 0.000 0.223 299 D C 1.331 177.575 176.300 -0.093 0.000 1.183 299 D CA -0.382 53.579 54.000 -0.065 0.000 0.933 299 D CB 0.796 41.602 40.800 0.010 0.000 1.038 299 D HN 0.412 nan 8.370 nan 0.000 0.513 300 V N 2.035 121.886 119.914 -0.106 0.000 2.439 300 V HA -0.273 3.847 4.120 0.000 0.000 0.253 300 V C 1.821 177.876 176.094 -0.066 0.000 1.074 300 V CA 1.668 63.934 62.300 -0.057 0.000 1.076 300 V CB -0.686 31.113 31.823 -0.041 0.000 0.664 300 V HN 0.354 nan 8.190 nan 0.000 0.461 301 E N 0.617 120.752 120.200 -0.109 0.000 2.047 301 E HA -0.141 4.209 4.350 0.000 0.000 0.191 301 E C 2.255 178.816 176.600 -0.066 0.000 0.987 301 E CA 1.787 58.133 56.400 -0.091 0.000 0.799 301 E CB -0.122 29.505 29.700 -0.122 0.000 0.752 301 E HN 0.694 nan 8.360 nan 0.000 0.449 302 K N -0.337 120.025 120.400 -0.064 0.000 2.356 302 K HA 0.084 4.404 4.320 0.000 0.000 0.195 302 K C 0.227 176.816 176.600 -0.019 0.000 1.037 302 K CA 0.329 56.594 56.287 -0.038 0.000 1.014 302 K CB 0.355 32.835 32.500 -0.033 0.000 0.815 302 K HN -0.023 nan 8.250 nan 0.000 0.507 303 N N 0.639 119.329 118.700 -0.016 0.000 2.756 303 N HA -0.142 4.598 4.740 0.000 0.000 0.248 303 N C -1.259 174.259 175.510 0.013 0.000 1.062 303 N CA 0.719 53.770 53.050 0.001 0.000 0.696 303 N CB -1.141 37.346 38.487 -0.000 0.000 0.946 303 N HN 0.135 nan 8.380 nan 0.000 0.548 304 V N -2.673 117.255 119.914 0.023 0.000 2.876 304 V HA 0.904 5.024 4.120 0.000 0.000 0.312 304 V C 0.261 176.388 176.094 0.055 0.000 1.085 304 V CA -0.881 61.439 62.300 0.033 0.000 0.945 304 V CB 2.374 34.214 31.823 0.028 0.000 1.017 304 V HN -0.020 nan 8.190 nan 0.000 0.428 305 V N 5.099 125.042 119.914 0.049 0.000 2.630 305 V HA 0.690 4.810 4.120 0.000 0.000 0.305 305 V C 0.152 176.280 176.094 0.056 0.000 1.046 305 V CA -0.489 61.845 62.300 0.056 0.000 0.934 305 V CB 1.558 33.402 31.823 0.036 0.000 1.003 305 V HN 1.072 nan 8.190 nan 0.000 0.451 306 M N 3.897 123.538 119.600 0.069 0.000 2.518 306 M HA 0.679 5.159 4.480 0.000 0.000 0.300 306 M C -1.433 174.899 176.300 0.053 0.000 1.175 306 M CA -0.799 54.538 55.300 0.062 0.000 0.890 306 M CB 2.348 34.986 32.600 0.063 0.000 1.710 306 M HN 0.196 nan 8.290 nan 0.000 0.453 307 I N 2.774 123.371 120.570 0.045 0.000 2.371 307 I HA 0.434 4.604 4.170 0.000 0.000 0.290 307 I C 0.443 176.608 176.117 0.079 0.000 1.028 307 I CA 0.076 61.397 61.300 0.034 0.000 1.345 307 I CB 0.749 38.763 38.000 0.022 0.000 1.407 307 I HN 0.943 nan 8.210 nan 0.000 0.501 308 T N 2.200 116.813 114.554 0.098 0.000 2.907 308 T HA 0.832 5.182 4.350 0.000 0.000 0.290 308 T C -0.361 174.433 174.700 0.156 0.000 1.066 308 T CA -0.962 61.226 62.100 0.148 0.000 1.012 308 T CB 2.156 71.138 68.868 0.191 0.000 1.184 308 T HN 0.644 nan 8.240 nan 0.000 0.522 309 A N 1.833 124.767 122.820 0.190 0.000 2.252 309 A HA 0.649 4.969 4.320 0.000 0.000 0.309 309 A C -0.074 177.657 177.584 0.245 0.000 1.285 309 A CA -0.655 51.503 52.037 0.202 0.000 0.900 309 A CB 0.283 19.400 19.000 0.194 0.000 1.157 309 A HN 0.655 nan 8.150 nan 0.000 0.536 310 Q N 1.197 121.123 119.800 0.211 0.000 2.348 310 Q HA 0.487 4.827 4.340 0.000 0.000 0.271 310 Q C -1.043 175.095 176.000 0.229 0.000 1.067 310 Q CA -0.606 55.321 55.803 0.206 0.000 0.839 310 Q CB 2.129 30.910 28.738 0.071 0.000 1.354 310 Q HN 0.770 nan 8.270 nan 0.000 0.447 311 N N 1.187 120.032 118.700 0.241 0.000 3.029 311 N HA 0.078 4.818 4.740 0.000 0.000 0.198 311 N C -2.160 173.395 175.510 0.074 0.000 1.444 311 N CA -0.176 52.946 53.050 0.120 0.000 0.784 311 N CB 0.028 38.553 38.487 0.063 0.000 1.539 311 N HN 0.751 nan 8.380 nan 0.000 0.582 312 H N -2.180 116.711 119.070 -0.297 0.000 2.974 312 H HA 0.637 5.193 4.556 0.000 0.000 0.366 312 H C 0.486 175.628 175.328 -0.311 0.000 1.155 312 H CA -0.998 54.919 56.048 -0.218 0.000 1.186 312 H CB 1.378 31.023 29.762 -0.194 0.000 1.799 312 H HN 0.067 nan 8.280 nan 0.000 0.541 313 G N 1.093 109.818 108.800 -0.125 0.000 2.833 313 G HA2 0.185 4.146 3.960 0.000 0.000 0.210 313 G HA3 0.185 4.146 3.960 0.000 0.000 0.210 313 G C -0.588 173.963 174.900 -0.581 0.000 1.139 313 G CA -0.002 44.899 45.100 -0.331 0.000 0.771 313 G HN 0.354 nan 8.290 nan 0.000 0.535 314 F N 0.175 120.109 119.950 -0.027 0.000 2.561 314 F HA 0.787 5.314 4.527 0.000 0.000 0.321 314 F C 0.298 176.091 175.800 -0.011 0.000 1.065 314 F CA -1.002 56.976 58.000 -0.037 0.000 0.934 314 F CB 2.420 41.388 39.000 -0.053 0.000 1.215 314 F HN 0.103 nan 8.300 nan 0.000 0.471 315 A N 0.773 123.680 122.820 0.145 0.000 2.569 315 A HA 0.826 5.146 4.320 0.000 0.000 0.290 315 A C -1.746 175.851 177.584 0.023 0.000 1.136 315 A CA -0.791 51.276 52.037 0.049 0.000 0.710 315 A CB 1.343 20.342 19.000 -0.001 0.000 1.303 315 A HN 0.457 nan 8.150 nan 0.000 0.413 316 V N 1.917 121.831 119.914 0.001 0.000 2.432 316 V HA 0.230 4.350 4.120 0.000 0.000 0.275 316 V C -0.187 175.896 176.094 -0.018 0.000 1.043 316 V CA -0.348 61.927 62.300 -0.041 0.000 0.925 316 V CB 1.305 33.068 31.823 -0.100 0.000 0.985 316 V HN 0.863 nan 8.190 nan 0.000 0.466 317 D N 3.557 123.942 120.400 -0.026 0.000 2.358 317 D HA -0.003 4.638 4.640 0.000 0.000 0.258 317 D C 1.102 177.395 176.300 -0.012 0.000 1.223 317 D CA 0.286 54.277 54.000 -0.015 0.000 0.886 317 D CB 1.127 41.916 40.800 -0.017 0.000 1.120 317 D HN 0.767 nan 8.370 nan 0.000 0.482 318 E N 3.284 123.485 120.200 0.002 0.000 2.106 318 E HA -0.192 4.158 4.350 0.000 0.000 0.192 318 E C 1.529 178.131 176.600 0.003 0.000 0.984 318 E CA 0.982 57.387 56.400 0.008 0.000 0.806 318 E CB 0.055 29.768 29.700 0.021 0.000 0.750 318 E HN 0.539 nan 8.360 nan 0.000 0.458 319 A N 0.339 123.159 122.820 0.001 0.000 2.172 319 A HA -0.105 4.216 4.320 0.000 0.000 0.216 319 A C 2.108 179.687 177.584 -0.007 0.000 1.154 319 A CA 1.678 53.714 52.037 -0.001 0.000 0.701 319 A CB -0.556 18.443 19.000 -0.000 0.000 0.789 319 A HN 0.445 nan 8.150 nan 0.000 0.465 320 T N -3.672 110.874 114.554 -0.014 0.000 3.044 320 T HA 0.404 4.754 4.350 0.000 0.000 0.260 320 T C 0.215 174.901 174.700 -0.024 0.000 1.019 320 T CA -0.476 61.612 62.100 -0.020 0.000 0.921 320 T CB -0.381 68.471 68.868 -0.027 0.000 1.053 320 T HN -0.018 nan 8.240 nan 0.000 0.533 321 L N 3.668 124.879 121.223 -0.019 0.000 2.559 321 L HA 0.301 4.641 4.340 0.000 0.000 0.282 321 L C -1.951 174.910 176.870 -0.015 0.000 1.232 321 L CA -1.264 53.565 54.840 -0.019 0.000 0.885 321 L CB -0.083 41.972 42.059 -0.006 0.000 1.131 321 L HN 0.148 nan 8.230 nan 0.000 0.498 322 P HA 0.166 nan 4.420 nan 0.000 0.277 322 P C -0.073 177.225 177.300 -0.004 0.000 1.240 322 P CA -0.442 62.650 63.100 -0.013 0.000 0.798 322 P CB 0.792 32.482 31.700 -0.018 0.000 0.979 323 A N 2.805 125.624 122.820 -0.003 0.000 2.076 323 A HA -0.216 4.104 4.320 0.000 0.000 0.220 323 A C 1.537 179.125 177.584 0.007 0.000 1.160 323 A CA 1.812 53.850 52.037 0.002 0.000 0.653 323 A CB -1.497 17.503 19.000 -0.001 0.000 0.801 323 A HN 0.806 nan 8.150 nan 0.000 0.455 324 N N -1.081 117.625 118.700 0.010 0.000 2.521 324 N HA 0.118 4.858 4.740 0.000 0.000 0.188 324 N C 0.093 175.626 175.510 0.037 0.000 1.146 324 N CA -0.039 53.023 53.050 0.020 0.000 0.893 324 N CB -0.035 38.465 38.487 0.021 0.000 0.975 324 N HN 0.390 nan 8.380 nan 0.000 0.451 325 L N 2.540 123.781 121.223 0.031 0.000 2.435 325 L HA 0.287 4.627 4.340 0.000 0.000 0.253 325 L C 0.011 176.912 176.870 0.053 0.000 1.087 325 L CA -0.896 53.972 54.840 0.047 0.000 0.950 325 L CB 0.532 42.603 42.059 0.020 0.000 1.304 325 L HN 0.280 nan 8.230 nan 0.000 0.453 326 R N 1.738 122.279 120.500 0.067 0.000 2.594 326 R HA 0.374 4.714 4.340 0.000 0.000 0.272 326 R C -0.888 175.463 176.300 0.084 0.000 1.074 326 R CA -0.543 55.591 56.100 0.056 0.000 1.105 326 R CB 0.969 31.287 30.300 0.030 0.000 1.008 326 R HN 0.149 nan 8.270 nan 0.000 0.472 327 V N 3.514 123.464 119.914 0.060 0.000 2.488 327 V HA 0.057 4.177 4.120 0.000 0.000 0.277 327 V C 1.394 177.520 176.094 0.053 0.000 1.046 327 V CA 0.346 62.691 62.300 0.073 0.000 0.986 327 V CB 1.078 32.934 31.823 0.054 0.000 0.989 327 V HN 1.120 nan 8.190 nan 0.000 0.475 328 T N 0.965 115.572 114.554 0.089 0.000 3.023 328 T HA 0.214 4.564 4.350 0.000 0.000 0.249 328 T C 0.424 174.944 174.700 -0.300 0.000 1.050 328 T CA 0.319 62.386 62.100 -0.056 0.000 1.088 328 T CB 0.084 68.993 68.868 0.068 0.000 0.946 328 T HN 0.681 nan 8.240 nan 0.000 0.480 329 H N -0.304 118.845 119.070 0.133 0.000 2.996 329 H HA 0.752 5.308 4.556 0.000 0.000 0.368 329 H C -1.257 174.113 175.328 0.069 0.000 1.185 329 H CA -0.856 55.271 56.048 0.131 0.000 1.160 329 H CB 1.933 31.850 29.762 0.258 0.000 1.820 329 H HN 0.067 nan 8.280 nan 0.000 0.547 330 K N 0.577 121.092 120.400 0.193 0.000 2.469 330 K HA 0.458 4.778 4.320 0.000 0.000 0.254 330 K C -0.723 175.945 176.600 0.112 0.000 0.939 330 K CA -0.924 55.432 56.287 0.115 0.000 0.812 330 K CB 2.807 35.363 32.500 0.092 0.000 1.301 330 K HN 0.485 nan 8.250 nan 0.000 0.433 331 S N 1.508 117.274 115.700 0.109 0.000 2.564 331 S HA 0.107 4.577 4.470 0.000 0.000 0.278 331 S C 0.713 175.400 174.600 0.146 0.000 1.333 331 S CA -0.416 57.880 58.200 0.159 0.000 1.048 331 S CB 0.351 63.728 63.200 0.294 0.000 0.900 331 S HN 0.478 nan 8.310 nan 0.000 0.505 332 L N 4.999 126.274 121.223 0.086 0.000 2.509 332 L HA 0.303 4.643 4.340 0.000 0.000 0.222 332 L C 1.379 178.352 176.870 0.171 0.000 1.123 332 L CA 0.874 55.758 54.840 0.073 0.000 0.856 332 L CB -0.770 41.297 42.059 0.013 0.000 0.985 332 L HN 0.671 nan 8.230 nan 0.000 0.456 333 F N 0.526 120.456 119.950 -0.032 0.000 2.179 333 F HA -0.036 4.491 4.527 0.000 0.000 0.292 333 F C 1.879 177.689 175.800 0.017 0.000 1.089 333 F CA 1.212 59.152 58.000 -0.099 0.000 1.295 333 F CB -0.315 38.452 39.000 -0.388 0.000 1.041 333 F HN 0.334 nan 8.300 nan 0.000 0.487 334 D N -3.127 117.448 120.400 0.293 0.000 2.525 334 D HA 0.223 4.863 4.640 0.000 0.000 0.231 334 D C 1.591 177.989 176.300 0.164 0.000 1.216 334 D CA 0.815 54.941 54.000 0.211 0.000 0.813 334 D CB 0.065 41.004 40.800 0.231 0.000 1.108 334 D HN 0.289 nan 8.370 nan 0.000 0.524 335 G N 0.751 109.651 108.800 0.168 0.000 2.179 335 G HA2 -0.300 3.660 3.960 0.000 0.000 0.260 335 G HA3 -0.300 3.660 3.960 0.000 0.000 0.260 335 G C 0.608 175.577 174.900 0.114 0.000 0.977 335 G CA 0.642 45.815 45.100 0.122 0.000 0.641 335 G HN 0.904 nan 8.290 nan 0.000 0.533 336 T N -0.754 113.889 114.554 0.149 0.000 2.906 336 T HA 0.430 4.780 4.350 0.000 0.000 0.320 336 T C 0.729 175.475 174.700 0.077 0.000 1.088 336 T CA -0.011 62.157 62.100 0.113 0.000 1.120 336 T CB 1.505 70.442 68.868 0.117 0.000 1.000 336 T HN 1.124 nan 8.240 nan 0.000 0.550 337 L N 2.567 123.816 121.223 0.044 0.000 2.559 337 L HA 0.153 4.493 4.340 0.000 0.000 0.274 337 L C 1.155 177.995 176.870 -0.050 0.000 1.205 337 L CA 0.661 55.523 54.840 0.036 0.000 0.907 337 L CB 0.071 42.167 42.059 0.061 0.000 1.153 337 L HN 0.770 nan 8.230 nan 0.000 0.490 338 Q N 3.577 123.338 119.800 -0.064 0.000 2.422 338 Q HA 0.376 4.716 4.340 0.000 0.000 0.255 338 Q C 0.357 176.156 176.000 -0.335 0.000 0.864 338 Q CA 0.676 56.283 55.803 -0.326 0.000 0.968 338 Q CB 1.310 29.860 28.738 -0.313 0.000 1.130 338 Q HN 0.813 nan 8.270 nan 0.000 0.556 339 G N 1.206 110.088 108.800 0.137 0.000 2.690 339 G HA2 0.675 4.635 3.960 0.000 0.000 0.293 339 G HA3 0.675 4.635 3.960 0.000 0.000 0.293 339 G C -1.149 173.974 174.900 0.371 0.000 1.399 339 G CA -0.550 44.779 45.100 0.382 0.000 0.890 339 G HN 0.113 nan 8.290 nan 0.000 0.485 340 I N -1.648 119.154 120.570 0.386 0.000 2.918 340 I HA 0.715 4.885 4.170 0.000 0.000 0.301 340 I C -1.957 174.367 176.117 0.345 0.000 1.312 340 I CA -1.133 60.339 61.300 0.286 0.000 1.007 340 I CB 2.924 41.027 38.000 0.173 0.000 1.281 340 I HN 0.573 nan 8.210 nan 0.000 0.440 341 H N 3.505 122.694 119.070 0.197 0.000 2.771 341 H HA 0.521 5.077 4.556 0.000 0.000 0.361 341 H C -1.136 174.270 175.328 0.130 0.000 1.108 341 H CA -0.783 55.396 56.048 0.219 0.000 1.201 341 H CB 2.468 32.338 29.762 0.180 0.000 1.681 341 H HN 0.567 nan 8.280 nan 0.000 0.534 342 R N 2.032 122.894 120.500 0.603 0.000 2.401 342 R HA 0.040 4.380 4.340 0.000 0.000 0.299 342 R C 1.172 177.585 176.300 0.189 0.000 1.064 342 R CA 0.518 56.803 56.100 0.310 0.000 1.000 342 R CB 0.364 30.805 30.300 0.236 0.000 0.973 342 R HN 0.845 nan 8.270 nan 0.000 0.438 343 T N -1.513 113.083 114.554 0.071 0.000 2.833 343 T HA -0.161 4.189 4.350 0.000 0.000 0.269 343 T C 0.961 175.660 174.700 -0.002 0.000 1.054 343 T CA 1.454 63.550 62.100 -0.006 0.000 1.135 343 T CB 0.026 68.894 68.868 -0.001 0.000 0.869 343 T HN 0.601 nan 8.240 nan 0.000 0.466 344 D N -0.244 120.178 120.400 0.037 0.000 2.407 344 D HA 0.173 4.813 4.640 0.000 0.000 0.208 344 D C 0.632 176.973 176.300 0.069 0.000 1.083 344 D CA -0.102 53.923 54.000 0.041 0.000 0.844 344 D CB 0.293 41.115 40.800 0.035 0.000 0.967 344 D HN 0.228 nan 8.370 nan 0.000 0.506 345 K N 0.302 120.769 120.400 0.113 0.000 2.466 345 K HA 0.378 4.698 4.320 0.000 0.000 0.260 345 K C -2.734 173.993 176.600 0.212 0.000 1.011 345 K CA -1.760 54.607 56.287 0.132 0.000 0.871 345 K CB 2.417 34.987 32.500 0.116 0.000 1.404 345 K HN -0.245 nan 8.250 nan 0.000 0.450 346 P HA 0.219 nan 4.420 nan 0.000 0.214 346 P C -1.248 176.169 177.300 0.195 0.000 1.807 346 P CA -0.108 63.115 63.100 0.204 0.000 0.921 346 P CB -0.027 31.732 31.700 0.099 0.000 1.835 347 A N 1.705 124.657 122.820 0.220 0.000 2.374 347 A HA 0.817 5.137 4.320 0.000 0.000 0.305 347 A C -0.838 176.793 177.584 0.079 0.000 1.053 347 A CA -0.678 51.454 52.037 0.159 0.000 0.726 347 A CB 1.297 20.366 19.000 0.114 0.000 1.229 347 A HN 0.293 nan 8.150 nan 0.000 0.431 348 F N 0.674 120.494 119.950 -0.216 0.000 2.662 348 F HA 0.875 5.402 4.527 0.000 0.000 0.312 348 F C -0.328 175.550 175.800 0.130 0.000 1.113 348 F CA -0.335 57.554 58.000 -0.185 0.000 0.951 348 F CB 1.554 40.266 39.000 -0.481 0.000 1.344 348 F HN 0.878 nan 8.300 nan 0.000 0.462 349 S N 1.149 116.842 115.700 -0.013 0.000 2.625 349 S HA 0.799 5.269 4.470 0.000 0.000 0.271 349 S C -2.152 172.593 174.600 0.242 0.000 1.161 349 S CA -0.656 57.533 58.200 -0.019 0.000 0.820 349 S CB 2.241 65.450 63.200 0.016 0.000 1.137 349 S HN 1.095 nan 8.310 nan 0.000 0.470 350 F N 1.339 121.187 119.950 -0.171 0.000 2.557 350 F HA 0.549 5.076 4.527 0.000 0.000 0.316 350 F C 0.848 176.249 175.800 -0.665 0.000 1.141 350 F CA -0.731 57.053 58.000 -0.360 0.000 0.922 350 F CB 2.488 41.339 39.000 -0.248 0.000 1.194 350 F HN 0.812 nan 8.300 nan 0.000 0.443 351 Q N 3.557 122.484 119.800 -1.454 0.000 2.167 351 Q HA 0.185 4.525 4.340 0.000 0.000 0.202 351 Q C 1.072 176.427 176.000 -1.076 0.000 0.970 351 Q CA 1.556 56.554 55.803 -1.343 0.000 0.855 351 Q CB -0.266 27.677 28.738 -1.325 0.000 0.911 351 Q HN 0.866 nan 8.270 nan 0.000 0.438 352 G N -1.021 107.013 108.800 -1.278 0.000 2.494 352 G HA2 0.113 4.073 3.960 0.000 0.000 0.270 352 G HA3 0.113 4.073 3.960 0.000 0.000 0.270 352 G C -0.827 173.873 174.900 -0.334 0.000 1.423 352 G CA -0.492 44.248 45.100 -0.600 0.000 1.055 352 G HN 0.431 nan 8.290 nan 0.000 0.536 353 H N 0.640 119.795 119.070 0.142 0.000 2.632 353 H HA 0.211 4.767 4.556 0.000 0.000 0.258 353 H C -1.580 173.872 175.328 0.206 0.000 1.278 353 H CA -1.351 54.787 56.048 0.150 0.000 1.352 353 H CB 1.855 31.676 29.762 0.098 0.000 1.418 353 H HN 0.209 nan 8.280 nan 0.000 0.513 354 P HA -0.207 nan 4.420 nan 0.000 0.218 354 P C 1.504 179.051 177.300 0.412 0.000 1.146 354 P CA 1.136 64.376 63.100 0.234 0.000 0.813 354 P CB 0.400 32.119 31.700 0.032 0.000 0.778 355 E N -0.008 120.462 120.200 0.451 0.000 2.482 355 E HA -0.000 4.350 4.350 0.000 0.000 0.196 355 E C 1.066 177.762 176.600 0.161 0.000 1.047 355 E CA 0.826 57.394 56.400 0.281 0.000 0.869 355 E CB -0.807 29.033 29.700 0.233 0.000 0.836 355 E HN 0.096 nan 8.360 nan 0.000 0.520 356 A N 1.099 124.046 122.820 0.213 0.000 5.476 356 A HA -0.351 3.969 4.320 0.000 0.000 0.327 356 A C 0.881 178.514 177.584 0.082 0.000 1.778 356 A CA 2.448 54.586 52.037 0.169 0.000 0.721 356 A CB -1.895 17.236 19.000 0.218 0.000 1.388 356 A HN 1.003 nan 8.150 nan 0.000 0.397 357 S N -0.850 114.894 115.700 0.074 0.000 3.681 357 S HA -0.035 4.435 4.470 0.000 0.000 0.473 357 S C -1.911 172.677 174.600 -0.020 0.000 0.830 357 S CA 0.852 59.059 58.200 0.011 0.000 1.355 357 S CB -0.967 62.229 63.200 -0.008 0.000 0.892 357 S HN 1.087 nan 8.310 nan 0.000 0.649 358 P HA 0.777 nan 4.420 nan 0.000 0.280 358 P C 0.496 177.833 177.300 0.062 0.000 1.272 358 P CA 0.546 63.652 63.100 0.010 0.000 0.819 358 P CB 1.187 32.879 31.700 -0.013 0.000 1.122 359 G N -0.585 108.260 108.800 0.074 0.000 2.340 359 G HA2 0.132 4.092 3.960 0.000 0.000 0.527 359 G HA3 0.132 4.092 3.960 0.000 0.000 0.527 359 G C -3.310 171.666 174.900 0.128 0.000 1.381 359 G CA -0.957 44.202 45.100 0.098 0.000 1.001 359 G HN 0.443 nan 8.290 nan 0.000 0.626 360 P HA 0.178 nan 4.420 nan 0.000 0.265 360 P C 0.372 177.813 177.300 0.235 0.000 1.187 360 P CA 0.197 63.342 63.100 0.074 0.000 0.766 360 P CB 0.124 31.865 31.700 0.067 0.000 0.820 361 H N 0.132 119.241 119.070 0.065 0.000 2.547 361 H HA -0.051 4.505 4.556 0.000 0.000 0.266 361 H C 0.805 176.174 175.328 0.068 0.000 0.988 361 H CA -0.136 55.955 56.048 0.072 0.000 1.147 361 H CB 0.135 29.935 29.762 0.064 0.000 1.365 361 H HN 0.440 nan 8.280 nan 0.000 0.589 362 D N 1.708 122.214 120.400 0.176 0.000 2.191 362 D HA -0.214 4.426 4.640 0.000 0.000 0.190 362 D C 1.973 178.312 176.300 0.065 0.000 1.007 362 D CA 1.601 55.664 54.000 0.105 0.000 0.865 362 D CB -0.160 40.688 40.800 0.080 0.000 0.929 362 D HN 0.441 nan 8.370 nan 0.000 0.447 363 A N -0.278 122.573 122.820 0.052 0.000 2.278 363 A HA 0.446 4.766 4.320 0.000 0.000 0.212 363 A C 2.039 179.617 177.584 -0.010 0.000 1.213 363 A CA 0.913 52.906 52.037 -0.073 0.000 0.840 363 A CB -0.257 18.630 19.000 -0.190 0.000 0.866 363 A HN 0.179 nan 8.150 nan 0.000 0.489 364 A N 1.645 124.532 122.820 0.111 0.000 1.908 364 A HA -0.068 4.252 4.320 0.000 0.000 0.218 364 A C 0.011 177.749 177.584 0.257 0.000 1.181 364 A CA 1.789 53.962 52.037 0.228 0.000 0.627 364 A CB -1.461 17.612 19.000 0.122 0.000 0.818 364 A HN 0.442 nan 8.150 nan 0.000 0.445 365 P HA -0.115 nan 4.420 nan 0.000 0.224 365 P C 1.136 178.481 177.300 0.075 0.000 1.142 365 P CA 0.627 63.786 63.100 0.098 0.000 0.778 365 P CB -0.168 31.559 31.700 0.044 0.000 0.764 366 L N -2.483 118.741 121.223 0.001 0.000 2.191 366 L HA -0.133 4.207 4.340 0.000 0.000 0.212 366 L C 2.203 178.993 176.870 -0.133 0.000 1.103 366 L CA 1.588 56.370 54.840 -0.097 0.000 0.769 366 L CB -1.023 40.880 42.059 -0.260 0.000 0.908 366 L HN -0.103 nan 8.230 nan 0.000 0.438 367 F N -0.202 119.780 119.950 0.054 0.000 2.146 367 F HA -0.212 4.316 4.527 0.000 0.000 0.298 367 F C 2.310 178.169 175.800 0.099 0.000 1.096 367 F CA 1.314 59.378 58.000 0.106 0.000 1.275 367 F CB -0.558 38.521 39.000 0.132 0.000 1.008 367 F HN 0.117 nan 8.300 nan 0.000 0.480 368 D N -0.934 119.624 120.400 0.264 0.000 2.149 368 D HA -0.273 4.367 4.640 0.000 0.000 0.194 368 D C 2.041 178.395 176.300 0.089 0.000 1.001 368 D CA 1.851 55.940 54.000 0.148 0.000 0.849 368 D CB -0.677 40.188 40.800 0.107 0.000 0.939 368 D HN 0.313 nan 8.370 nan 0.000 0.449 369 H N -0.476 118.548 119.070 -0.076 0.000 2.421 369 H HA -0.120 4.436 4.556 0.000 0.000 0.298 369 H C 1.771 176.998 175.328 -0.169 0.000 1.087 369 H CA 1.030 56.948 56.048 -0.217 0.000 1.330 369 H CB -0.524 28.939 29.762 -0.497 0.000 1.388 369 H HN 0.070 nan 8.280 nan 0.000 0.526 370 F N 0.607 120.390 119.950 -0.279 0.000 2.186 370 F HA -0.123 4.404 4.527 0.000 0.000 0.299 370 F C 1.979 177.651 175.800 -0.214 0.000 1.090 370 F CA 0.871 58.731 58.000 -0.233 0.000 1.307 370 F CB -0.443 38.461 39.000 -0.160 0.000 1.019 370 F HN 0.149 nan 8.300 nan 0.000 0.489 371 I N 0.362 120.797 120.570 -0.225 0.000 2.202 371 I HA -0.252 3.918 4.170 0.000 0.000 0.242 371 I C 2.346 178.216 176.117 -0.410 0.000 1.091 371 I CA 1.281 62.334 61.300 -0.411 0.000 1.368 371 I CB -1.457 36.443 38.000 -0.166 0.000 1.058 371 I HN 0.232 nan 8.210 nan 0.000 0.410 372 E N 0.856 120.907 120.200 -0.248 0.000 2.065 372 E HA -0.247 4.103 4.350 0.000 0.000 0.201 372 E C 2.427 178.886 176.600 -0.236 0.000 1.016 372 E CA 1.366 57.652 56.400 -0.189 0.000 0.818 372 E CB -0.152 29.473 29.700 -0.125 0.000 0.749 372 E HN 0.397 nan 8.360 nan 0.000 0.453 373 L N 0.549 121.576 121.223 -0.325 0.000 2.042 373 L HA -0.242 4.098 4.340 0.000 0.000 0.210 373 L C 2.482 179.212 176.870 -0.233 0.000 1.076 373 L CA 1.075 55.757 54.840 -0.263 0.000 0.749 373 L CB -0.435 41.450 42.059 -0.289 0.000 0.893 373 L HN 0.267 nan 8.230 nan 0.000 0.432 374 I N -0.321 119.994 120.570 -0.424 0.000 2.163 374 I HA -0.283 3.887 4.170 0.000 0.000 0.240 374 I C 2.422 178.360 176.117 -0.299 0.000 1.081 374 I CA 1.349 62.379 61.300 -0.451 0.000 1.353 374 I CB -0.292 37.201 38.000 -0.846 0.000 1.054 374 I HN 0.265 nan 8.210 nan 0.000 0.407 375 E N 0.361 120.331 120.200 -0.383 0.000 2.118 375 E HA -0.314 4.036 4.350 0.000 0.000 0.195 375 E C 2.124 178.686 176.600 -0.063 0.000 0.992 375 E CA 1.402 57.695 56.400 -0.179 0.000 0.804 375 E CB -0.117 29.516 29.700 -0.113 0.000 0.741 375 E HN 0.521 nan 8.360 nan 0.000 0.458 376 Q N -0.112 119.650 119.800 -0.064 0.000 2.311 376 Q HA -0.173 4.167 4.340 0.000 0.000 0.203 376 Q C 1.818 177.831 176.000 0.022 0.000 0.954 376 Q CA 0.764 56.556 55.803 -0.019 0.000 0.885 376 Q CB -0.126 28.600 28.738 -0.021 0.000 0.963 376 Q HN 0.464 nan 8.270 nan 0.000 0.471 377 Y N 0.786 121.029 120.300 -0.094 0.000 2.373 377 Y HA 0.007 4.557 4.550 0.000 0.000 0.293 377 Y C 1.888 177.766 175.900 -0.035 0.000 1.129 377 Y CA 1.113 59.176 58.100 -0.062 0.000 1.226 377 Y CB 0.257 38.669 38.460 -0.082 0.000 1.000 377 Y HN 0.012 nan 8.280 nan 0.000 0.549 378 R N 0.091 120.540 120.500 -0.084 0.000 2.119 378 R HA -0.052 4.288 4.340 0.000 0.000 0.222 378 R C 2.205 178.440 176.300 -0.108 0.000 1.088 378 R CA 1.047 57.079 56.100 -0.114 0.000 0.984 378 R CB -0.096 30.229 30.300 0.042 0.000 0.884 378 R HN 0.180 nan 8.270 nan 0.000 0.447 379 K N -0.143 120.215 120.400 -0.069 0.000 2.152 379 K HA -0.055 4.266 4.320 0.000 0.000 0.206 379 K C 0.488 177.040 176.600 -0.080 0.000 1.048 379 K CA 1.093 57.349 56.287 -0.051 0.000 0.933 379 K CB 0.121 32.604 32.500 -0.029 0.000 0.721 379 K HN 0.066 nan 8.250 nan 0.000 0.447 380 T N 0.000 114.476 114.554 -0.130 0.000 3.816 380 T HA 0.000 4.350 4.350 0.000 0.000 0.228 380 T CA 0.000 62.016 62.100 -0.140 0.000 1.349 380 T CB 0.000 68.792 68.868 -0.127 0.000 0.612 380 T HN 0.000 nan 8.240 nan 0.000 0.658