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 3a46_1_A DATA FIRST_RESID 2 DATA SEQUENCE PEGPEVALTA DILEKYFKGK TLEYIDFISG RYSKSEPEGY DDFIANLPLK DATA SEQUENCE VSNVDTKGKF LWFELFDPND KSNKWYIWNT FGLTGMWSLF EAKYTRAVLS DATA SEQUENCE FDNELMAYFS DMRNFGTFKF SNSEKELKRK LNELGPDFLK NDDIDISKIK DATA SEQUENCE KYKQPIVALL MDQKKIGSGL GNYLVAEILY RAKIDPHKLG SNLTDQEIEN DATA SEQUENCE LWYWIKYETK LAYDSNHIGY MVNLENESSK IGRKNYHPNI HPTEKEFDFL DATA SEQUENCE VYRKKKDPNG NKVIADKIIG SGKNKRTTYW APAIQKLE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.280 177.300 -0.034 0.000 1.155 2 P CA 0.000 63.185 63.100 0.142 0.000 0.800 2 P CB 0.000 31.879 31.700 0.298 0.000 0.726 3 E N -0.284 119.869 120.200 -0.078 0.000 2.281 3 E HA 0.529 4.882 4.350 0.004 0.000 0.257 3 E C 1.206 177.727 176.600 -0.132 0.000 0.971 3 E CA -0.585 55.712 56.400 -0.172 0.000 0.839 3 E CB 1.278 30.751 29.700 -0.378 0.000 1.238 3 E HN 0.265 nan 8.360 nan 0.000 0.412 4 G N 1.499 110.224 108.800 -0.125 0.000 2.649 4 G HA2 -0.264 3.699 3.960 0.004 0.000 0.220 4 G HA3 -0.264 3.699 3.960 0.004 0.000 0.220 4 G C -1.055 173.797 174.900 -0.081 0.000 1.189 4 G CA 1.180 46.220 45.100 -0.101 0.000 0.777 4 G HN 0.411 nan 8.290 nan 0.000 0.602 5 P HA -0.041 nan 4.420 nan 0.000 0.216 5 P C 1.562 178.943 177.300 0.135 0.000 1.150 5 P CA 1.581 64.727 63.100 0.078 0.000 0.843 5 P CB -0.009 31.746 31.700 0.092 0.000 0.787 6 E N -0.963 119.290 120.200 0.088 0.000 2.072 6 E HA -0.103 4.250 4.350 0.004 0.000 0.191 6 E C 1.980 178.637 176.600 0.095 0.000 0.985 6 E CA 0.859 57.342 56.400 0.138 0.000 0.801 6 E CB -1.104 28.713 29.700 0.194 0.000 0.750 6 E HN 0.005 nan 8.360 nan 0.000 0.452 7 V N 0.807 120.665 119.914 -0.092 0.000 2.427 7 V HA -0.235 3.887 4.120 0.004 0.000 0.248 7 V C 2.161 178.206 176.094 -0.083 0.000 1.051 7 V CA 1.709 63.851 62.300 -0.264 0.000 1.048 7 V CB -0.771 30.748 31.823 -0.507 0.000 0.666 7 V HN 0.336 nan 8.190 nan 0.000 0.456 8 A N -0.048 122.751 122.820 -0.035 0.000 1.873 8 A HA -0.171 4.152 4.320 0.004 0.000 0.215 8 A C 2.153 179.842 177.584 0.174 0.000 1.186 8 A CA 1.957 53.998 52.037 0.007 0.000 0.616 8 A CB -0.583 18.368 19.000 -0.081 0.000 0.823 8 A HN 0.430 nan 8.150 nan 0.000 0.442 9 L N -0.127 121.264 121.223 0.281 0.000 2.046 9 L HA -0.103 4.240 4.340 0.004 0.000 0.208 9 L C 2.430 179.393 176.870 0.156 0.000 1.077 9 L CA 2.753 57.729 54.840 0.227 0.000 0.747 9 L CB -1.127 40.998 42.059 0.111 0.000 0.896 9 L HN 0.374 nan 8.230 nan 0.000 0.432 10 T N -0.151 114.512 114.554 0.182 0.000 2.746 10 T HA -0.169 4.184 4.350 0.004 0.000 0.267 10 T C 1.899 176.655 174.700 0.093 0.000 1.039 10 T CA 1.365 63.599 62.100 0.223 0.000 1.142 10 T CB -0.491 68.638 68.868 0.435 0.000 0.866 10 T HN 0.532 nan 8.240 nan 0.000 0.444 11 A N 1.875 124.698 122.820 0.004 0.000 1.902 11 A HA -0.144 4.178 4.320 0.004 0.000 0.217 11 A C 2.111 179.634 177.584 -0.102 0.000 1.181 11 A CA 1.651 53.595 52.037 -0.155 0.000 0.623 11 A CB -0.579 18.277 19.000 -0.241 0.000 0.818 11 A HN 0.348 nan 8.150 nan 0.000 0.443 12 D N 0.104 120.500 120.400 -0.007 0.000 2.117 12 D HA -0.118 4.525 4.640 0.004 0.000 0.197 12 D C 1.866 178.171 176.300 0.008 0.000 0.987 12 D CA 1.197 55.202 54.000 0.008 0.000 0.829 12 D CB -0.315 40.532 40.800 0.078 0.000 0.961 12 D HN 0.542 nan 8.370 nan 0.000 0.460 13 I N 0.533 121.144 120.570 0.068 0.000 2.252 13 I HA -0.209 3.964 4.170 0.004 0.000 0.245 13 I C 2.438 178.669 176.117 0.190 0.000 1.102 13 I CA 0.573 61.961 61.300 0.147 0.000 1.385 13 I CB -0.149 37.988 38.000 0.227 0.000 1.064 13 I HN -0.040 nan 8.210 nan 0.000 0.414 14 L N 0.275 121.582 121.223 0.140 0.000 2.079 14 L HA -0.221 4.122 4.340 0.004 0.000 0.210 14 L C 2.558 179.510 176.870 0.136 0.000 1.081 14 L CA 1.423 56.391 54.840 0.212 0.000 0.752 14 L CB -0.543 41.470 42.059 -0.076 0.000 0.896 14 L HN 0.292 nan 8.230 nan 0.000 0.433 15 E N 0.102 120.289 120.200 -0.022 0.000 2.072 15 E HA -0.261 4.091 4.350 0.004 0.000 0.191 15 E C 2.162 178.706 176.600 -0.094 0.000 0.985 15 E CA 1.053 57.420 56.400 -0.054 0.000 0.801 15 E CB 0.062 29.707 29.700 -0.092 0.000 0.750 15 E HN 0.341 nan 8.360 nan 0.000 0.452 16 K N 0.109 120.418 120.400 -0.152 0.000 2.032 16 K HA -0.199 4.124 4.320 0.004 0.000 0.209 16 K C 1.704 178.010 176.600 -0.490 0.000 1.048 16 K CA 1.558 57.646 56.287 -0.331 0.000 0.927 16 K CB -0.115 32.114 32.500 -0.452 0.000 0.712 16 K HN 0.111 nan 8.250 nan 0.000 0.441 17 Y N -1.472 118.618 120.300 -0.350 0.000 2.490 17 Y HA 0.071 4.624 4.550 0.005 0.000 0.285 17 Y C 1.052 176.338 175.900 -1.024 0.000 1.117 17 Y CA 0.452 58.119 58.100 -0.721 0.000 1.262 17 Y CB 0.450 38.307 38.460 -1.004 0.000 1.043 17 Y HN 0.024 nan 8.280 nan 0.000 0.553 18 F N -0.830 119.085 119.950 -0.058 0.000 2.767 18 F HA 0.252 4.782 4.527 0.004 0.000 0.323 18 F C 0.878 176.629 175.800 -0.081 0.000 1.091 18 F CA -0.875 56.996 58.000 -0.216 0.000 1.192 18 F CB 0.071 38.857 39.000 -0.356 0.000 1.056 18 F HN -0.376 nan 8.300 nan 0.000 0.571 19 K N 0.722 121.168 120.400 0.076 0.000 2.382 19 K HA 0.344 4.667 4.320 0.004 0.000 0.275 19 K C 1.374 178.026 176.600 0.087 0.000 1.009 19 K CA 1.096 57.441 56.287 0.097 0.000 0.970 19 K CB 0.413 32.936 32.500 0.038 0.000 0.934 19 K HN 0.380 nan 8.250 nan 0.000 0.479 20 G N 2.305 111.188 108.800 0.138 0.000 2.245 20 G HA2 -0.272 3.691 3.960 0.004 0.000 0.264 20 G HA3 -0.272 3.691 3.960 0.004 0.000 0.264 20 G C -0.098 174.871 174.900 0.115 0.000 0.985 20 G CA 0.618 45.790 45.100 0.121 0.000 0.625 20 G HN 0.548 nan 8.290 nan 0.000 0.536 21 K N 1.067 121.553 120.400 0.144 0.000 2.154 21 K HA 0.643 4.965 4.320 0.004 0.000 0.264 21 K C 0.364 177.147 176.600 0.306 0.000 1.008 21 K CA 0.205 56.608 56.287 0.194 0.000 0.937 21 K CB 0.815 33.390 32.500 0.125 0.000 1.002 21 K HN 0.080 nan 8.250 nan 0.000 0.469 22 T N 2.567 117.301 114.554 0.299 0.000 2.767 22 T HA 0.326 4.679 4.350 0.004 0.000 0.284 22 T C -0.848 173.972 174.700 0.200 0.000 0.973 22 T CA -0.624 61.587 62.100 0.185 0.000 0.996 22 T CB 0.514 69.412 68.868 0.051 0.000 0.927 22 T HN 0.257 nan 8.240 nan 0.000 0.456 23 L N 3.897 125.100 121.223 -0.034 0.000 2.281 23 L HA 0.373 4.715 4.340 0.004 0.000 0.285 23 L C 0.953 177.634 176.870 -0.316 0.000 1.074 23 L CA 0.415 54.972 54.840 -0.473 0.000 0.817 23 L CB 0.439 42.178 42.059 -0.532 0.000 1.168 23 L HN 0.686 nan 8.230 nan 0.000 0.434 24 E N 3.940 123.969 120.200 -0.286 0.000 2.290 24 E HA 0.072 4.424 4.350 0.004 0.000 0.197 24 E C -0.949 175.596 176.600 -0.092 0.000 0.948 24 E CA 0.254 56.552 56.400 -0.171 0.000 0.895 24 E CB 0.631 30.270 29.700 -0.102 0.000 0.865 24 E HN 0.527 nan 8.360 nan 0.000 0.486 25 Y N -0.159 119.943 120.300 -0.330 0.000 2.604 25 Y HA 0.410 4.962 4.550 0.004 0.000 0.331 25 Y C -2.014 173.714 175.900 -0.286 0.000 1.158 25 Y CA -1.294 56.635 58.100 -0.285 0.000 1.056 25 Y CB 1.383 39.717 38.460 -0.211 0.000 1.330 25 Y HN -0.121 nan 8.280 nan 0.000 0.457 26 I N 4.452 124.470 120.570 -0.921 0.000 2.499 26 I HA 0.466 4.639 4.170 0.004 0.000 0.288 26 I C -1.905 173.653 176.117 -0.932 0.000 1.048 26 I CA -0.307 60.554 61.300 -0.732 0.000 1.062 26 I CB 1.357 39.088 38.000 -0.448 0.000 1.238 26 I HN 0.760 nan 8.210 nan 0.000 0.426 27 D N 5.858 125.843 120.400 -0.692 0.000 2.619 27 D HA 0.430 5.073 4.640 0.004 0.000 0.241 27 D C -1.664 174.291 176.300 -0.576 0.000 1.087 27 D CA -0.199 53.525 54.000 -0.461 0.000 0.851 27 D CB 1.481 42.225 40.800 -0.094 0.000 1.474 27 D HN 0.281 nan 8.370 nan 0.000 0.478 28 F N 3.938 123.789 119.950 -0.166 0.000 2.293 28 F HA 0.271 4.801 4.527 0.004 0.000 0.370 28 F C 1.462 177.236 175.800 -0.043 0.000 1.090 28 F CA -0.706 57.219 58.000 -0.126 0.000 1.133 28 F CB 0.792 39.693 39.000 -0.165 0.000 1.360 28 F HN 0.419 nan 8.300 nan 0.000 0.489 29 I N -0.397 120.227 120.570 0.090 0.000 3.059 29 I HA 0.151 4.323 4.170 0.004 0.000 0.270 29 I C 0.447 176.618 176.117 0.090 0.000 1.238 29 I CA 0.307 61.655 61.300 0.081 0.000 1.478 29 I CB -0.147 37.888 38.000 0.059 0.000 1.097 29 I HN 0.442 nan 8.210 nan 0.000 0.455 30 S N -0.608 115.162 115.700 0.117 0.000 2.636 30 S HA 0.735 5.208 4.470 0.004 0.000 0.266 30 S C -0.145 174.517 174.600 0.103 0.000 1.147 30 S CA -0.215 58.041 58.200 0.093 0.000 0.815 30 S CB 1.106 64.353 63.200 0.077 0.000 1.119 30 S HN 1.184 nan 8.310 nan 0.000 0.470 31 G N 1.738 110.571 108.800 0.054 0.000 2.660 31 G HA2 -0.179 3.783 3.960 0.004 0.000 0.215 31 G HA3 -0.179 3.783 3.960 0.004 0.000 0.215 31 G C 0.490 175.357 174.900 -0.055 0.000 1.345 31 G CA 0.714 45.822 45.100 0.015 0.000 0.877 31 G HN 1.554 nan 8.290 nan 0.000 0.549 32 R N -1.226 119.173 120.500 -0.170 0.000 2.083 32 R HA -0.110 4.232 4.340 0.004 0.000 0.237 32 R C 2.070 178.162 176.300 -0.346 0.000 1.137 32 R CA 2.493 58.408 56.100 -0.308 0.000 0.951 32 R CB -0.561 29.436 30.300 -0.505 0.000 0.851 32 R HN 0.587 nan 8.270 nan 0.000 0.434 33 Y N 2.092 122.301 120.300 -0.153 0.000 2.632 33 Y HA 0.015 4.568 4.550 0.004 0.000 0.301 33 Y C 2.513 178.263 175.900 -0.250 0.000 1.172 33 Y CA 0.699 58.566 58.100 -0.387 0.000 1.328 33 Y CB -0.018 37.817 38.460 -1.041 0.000 1.016 33 Y HN 0.348 nan 8.280 nan 0.000 0.529 34 S N -1.571 114.141 115.700 0.020 0.000 2.470 34 S HA 0.009 4.482 4.470 0.004 0.000 0.222 34 S C 1.758 176.365 174.600 0.011 0.000 1.024 34 S CA 0.077 58.307 58.200 0.050 0.000 0.931 34 S CB 0.125 63.370 63.200 0.075 0.000 0.791 34 S HN 0.090 nan 8.310 nan 0.000 0.513 35 K N 1.307 121.697 120.400 -0.017 0.000 2.186 35 K HA 0.305 4.627 4.320 0.004 0.000 0.202 35 K C 0.453 177.044 176.600 -0.016 0.000 1.052 35 K CA 0.373 56.650 56.287 -0.017 0.000 0.965 35 K CB 0.062 32.544 32.500 -0.029 0.000 0.746 35 K HN 0.381 nan 8.250 nan 0.000 0.457 36 S N 1.197 116.880 115.700 -0.027 0.000 2.649 36 S HA 0.178 4.650 4.470 0.004 0.000 0.274 36 S C -1.228 173.375 174.600 0.004 0.000 1.176 36 S CA -0.659 57.537 58.200 -0.006 0.000 0.988 36 S CB 1.005 64.205 63.200 -0.001 0.000 1.071 36 S HN -0.024 nan 8.310 nan 0.000 0.478 37 E N 3.503 123.681 120.200 -0.037 0.000 2.398 37 E HA 0.269 4.622 4.350 0.004 0.000 0.263 37 E C -2.263 174.280 176.600 -0.095 0.000 1.046 37 E CA -1.641 54.661 56.400 -0.163 0.000 0.908 37 E CB -0.055 29.562 29.700 -0.138 0.000 0.963 37 E HN 0.417 nan 8.360 nan 0.000 0.431 38 P HA -0.024 nan 4.420 nan 0.000 0.270 38 P C -0.096 177.225 177.300 0.036 0.000 1.223 38 P CA 0.036 62.963 63.100 -0.289 0.000 0.785 38 P CB 0.463 31.828 31.700 -0.557 0.000 0.923 39 E N 0.893 121.111 120.200 0.029 0.000 2.415 39 E HA 0.193 4.545 4.350 0.004 0.000 0.263 39 E C 0.954 177.653 176.600 0.164 0.000 0.995 39 E CA 0.674 57.109 56.400 0.060 0.000 0.915 39 E CB -0.457 29.225 29.700 -0.029 0.000 0.951 39 E HN 0.748 nan 8.360 nan 0.000 0.449 40 G N 3.789 112.699 108.800 0.183 0.000 2.155 40 G HA2 -0.367 3.596 3.960 0.004 0.000 0.257 40 G HA3 -0.367 3.596 3.960 0.004 0.000 0.257 40 G C 0.351 175.433 174.900 0.303 0.000 0.983 40 G CA 0.613 45.872 45.100 0.266 0.000 0.676 40 G HN 0.743 nan 8.290 nan 0.000 0.528 41 Y N 1.306 121.667 120.300 0.101 0.000 2.163 41 Y HA -0.036 4.517 4.550 0.004 0.000 0.288 41 Y C 2.389 178.214 175.900 -0.125 0.000 1.136 41 Y CA 2.302 60.310 58.100 -0.154 0.000 1.147 41 Y CB -0.065 38.334 38.460 -0.101 0.000 0.987 41 Y HN 0.273 nan 8.280 nan 0.000 0.509 42 D N 0.142 120.511 120.400 -0.052 0.000 2.123 42 D HA -0.190 4.453 4.640 0.004 0.000 0.196 42 D C 1.775 177.980 176.300 -0.159 0.000 0.992 42 D CA 1.694 55.615 54.000 -0.131 0.000 0.833 42 D CB -0.365 40.443 40.800 0.013 0.000 0.954 42 D HN 0.458 nan 8.370 nan 0.000 0.455 43 D N -0.410 119.971 120.400 -0.032 0.000 2.117 43 D HA -0.123 4.520 4.640 0.004 0.000 0.198 43 D C 1.936 178.068 176.300 -0.280 0.000 0.982 43 D CA 0.337 54.346 54.000 0.015 0.000 0.828 43 D CB -0.373 40.619 40.800 0.320 0.000 0.967 43 D HN 0.209 nan 8.370 nan 0.000 0.464 44 F N 1.611 121.221 119.950 -0.566 0.000 2.069 44 F HA -0.215 4.314 4.527 0.004 0.000 0.298 44 F C 2.181 177.464 175.800 -0.861 0.000 1.113 44 F CA 1.119 58.509 58.000 -1.016 0.000 1.214 44 F CB -0.003 38.520 39.000 -0.795 0.000 0.978 44 F HN -0.166 nan 8.300 nan 0.000 0.474 45 I N 0.946 121.071 120.570 -0.743 0.000 2.335 45 I HA -0.256 3.916 4.170 0.004 0.000 0.251 45 I C 2.652 178.467 176.117 -0.504 0.000 1.129 45 I CA 1.416 62.317 61.300 -0.664 0.000 1.402 45 I CB -2.198 35.442 38.000 -0.601 0.000 1.069 45 I HN 0.274 nan 8.210 nan 0.000 0.424 46 A N 0.330 122.889 122.820 -0.435 0.000 2.121 46 A HA -0.113 4.210 4.320 0.004 0.000 0.218 46 A C 1.862 179.237 177.584 -0.348 0.000 1.154 46 A CA 1.099 52.955 52.037 -0.303 0.000 0.679 46 A CB -0.477 18.407 19.000 -0.194 0.000 0.795 46 A HN 0.449 nan 8.150 nan 0.000 0.458 47 N N -0.577 117.783 118.700 -0.567 0.000 2.205 47 N HA 0.215 4.958 4.740 0.004 0.000 0.201 47 N C -0.103 175.050 175.510 -0.595 0.000 1.128 47 N CA 0.005 52.718 53.050 -0.562 0.000 0.867 47 N CB 0.367 38.396 38.487 -0.763 0.000 0.996 47 N HN 0.390 nan 8.380 nan 0.000 0.503 48 L N 2.340 123.180 121.223 -0.638 0.000 2.453 48 L HA 0.283 4.626 4.340 0.004 0.000 0.261 48 L C -1.591 175.085 176.870 -0.323 0.000 1.179 48 L CA -1.359 53.163 54.840 -0.530 0.000 0.813 48 L CB 0.099 41.842 42.059 -0.527 0.000 1.110 48 L HN -0.065 nan 8.230 nan 0.000 0.466 49 P HA 0.347 nan 4.420 nan 0.000 0.274 49 P C -1.210 175.928 177.300 -0.269 0.000 1.237 49 P CA -0.275 62.672 63.100 -0.255 0.000 0.793 49 P CB 1.317 32.916 31.700 -0.168 0.000 0.977 50 L N 0.291 121.359 121.223 -0.259 0.000 2.434 50 L HA 0.450 4.792 4.340 0.004 0.000 0.260 50 L C 0.168 176.943 176.870 -0.158 0.000 0.983 50 L CA -1.021 53.684 54.840 -0.226 0.000 0.820 50 L CB 2.809 44.734 42.059 -0.223 0.000 1.361 50 L HN 0.352 nan 8.230 nan 0.000 0.410 51 K N 1.359 121.591 120.400 -0.280 0.000 2.205 51 K HA 0.482 4.805 4.320 0.004 0.000 0.279 51 K C -0.948 175.638 176.600 -0.023 0.000 1.027 51 K CA -0.535 55.614 56.287 -0.229 0.000 0.932 51 K CB 1.538 33.705 32.500 -0.555 0.000 1.032 51 K HN 0.342 nan 8.250 nan 0.000 0.466 52 V N 4.659 124.690 119.914 0.195 0.000 2.427 52 V HA -0.019 4.103 4.120 0.004 0.000 0.268 52 V C 1.126 177.416 176.094 0.327 0.000 1.046 52 V CA 0.199 62.697 62.300 0.330 0.000 0.970 52 V CB 0.804 32.882 31.823 0.425 0.000 1.001 52 V HN 1.037 nan 8.190 nan 0.000 0.476 53 S N 4.019 119.955 115.700 0.394 0.000 2.441 53 S HA 0.187 4.659 4.470 0.004 0.000 0.224 53 S C 0.527 175.242 174.600 0.192 0.000 1.043 53 S CA -0.069 58.345 58.200 0.358 0.000 0.948 53 S CB 0.129 63.552 63.200 0.371 0.000 0.810 53 S HN 0.731 nan 8.310 nan 0.000 0.504 54 N N -0.861 117.938 118.700 0.165 0.000 2.708 54 N HA 0.647 5.389 4.740 0.004 0.000 0.257 54 N C -2.174 173.279 175.510 -0.095 0.000 1.373 54 N CA -0.749 52.318 53.050 0.028 0.000 0.843 54 N CB 2.242 40.734 38.487 0.008 0.000 1.503 54 N HN 0.024 nan 8.380 nan 0.000 0.504 55 V N 0.454 120.192 119.914 -0.293 0.000 2.488 55 V HA 0.506 4.629 4.120 0.004 0.000 0.293 55 V C -1.044 174.658 176.094 -0.653 0.000 1.027 55 V CA -0.519 61.423 62.300 -0.596 0.000 0.862 55 V CB 1.487 32.909 31.823 -0.669 0.000 1.008 55 V HN 0.668 nan 8.190 nan 0.000 0.428 56 D N 2.154 121.920 120.400 -1.057 0.000 2.533 56 D HA 0.823 5.465 4.640 0.004 0.000 0.247 56 D C -0.556 174.997 176.300 -1.245 0.000 1.056 56 D CA 0.050 53.352 54.000 -1.163 0.000 1.054 56 D CB 3.038 42.995 40.800 -1.405 0.000 1.400 56 D HN 0.690 nan 8.370 nan 0.000 0.533 57 T N -1.901 112.190 114.554 -0.772 0.000 2.868 57 T HA 0.628 4.980 4.350 0.004 0.000 0.306 57 T C -1.020 173.684 174.700 0.007 0.000 1.224 57 T CA -0.912 60.992 62.100 -0.326 0.000 1.012 57 T CB 2.201 70.923 68.868 -0.242 0.000 1.221 57 T HN 0.298 nan 8.240 nan 0.000 0.499 58 K N 0.909 121.429 120.400 0.200 0.000 2.652 58 K HA 0.516 4.839 4.320 0.004 0.000 0.249 58 K C 0.794 177.450 176.600 0.094 0.000 0.986 58 K CA 0.237 56.623 56.287 0.166 0.000 0.867 58 K CB 0.779 33.437 32.500 0.262 0.000 1.201 58 K HN 1.353 nan 8.250 nan 0.000 0.450 59 G N 3.819 112.615 108.800 -0.006 0.000 2.591 59 G HA2 -0.377 3.585 3.960 0.004 0.000 0.298 59 G HA3 -0.377 3.585 3.960 0.004 0.000 0.298 59 G C 0.250 175.131 174.900 -0.032 0.000 1.195 59 G CA 0.503 45.594 45.100 -0.015 0.000 0.989 59 G HN 0.655 nan 8.290 nan 0.000 0.551 60 K N -0.089 120.306 120.400 -0.008 0.000 2.417 60 K HA 0.349 4.672 4.320 0.004 0.000 0.196 60 K C 0.271 176.878 176.600 0.013 0.000 1.023 60 K CA -0.147 56.102 56.287 -0.063 0.000 1.122 60 K CB 0.352 32.828 32.500 -0.040 0.000 0.850 60 K HN 0.252 nan 8.250 nan 0.000 0.521 61 F N 2.037 121.958 119.950 -0.048 0.000 2.410 61 F HA 0.389 4.918 4.527 0.004 0.000 0.349 61 F C -0.577 175.293 175.800 0.117 0.000 1.117 61 F CA -1.476 56.545 58.000 0.034 0.000 1.104 61 F CB 0.602 39.607 39.000 0.007 0.000 1.122 61 F HN -0.184 nan 8.300 nan 0.000 0.483 62 L N 7.392 128.302 121.223 -0.523 0.000 2.333 62 L HA 0.718 5.060 4.340 0.004 0.000 0.269 62 L C -1.847 174.728 176.870 -0.492 0.000 1.010 62 L CA -0.577 54.014 54.840 -0.414 0.000 0.818 62 L CB 1.649 43.664 42.059 -0.073 0.000 1.306 62 L HN 0.861 nan 8.230 nan 0.000 0.430 63 W N 2.602 123.592 121.300 -0.516 0.000 3.363 63 W HA 0.611 5.273 4.660 0.004 0.000 0.306 63 W C -2.504 173.981 176.519 -0.057 0.000 1.253 63 W CA -1.122 56.086 57.345 -0.229 0.000 1.195 63 W CB 0.347 29.643 29.460 -0.273 0.000 1.366 63 W HN 0.198 nan 8.180 nan 0.000 0.551 64 F N 2.537 122.638 119.950 0.252 0.000 2.421 64 F HA 0.430 4.961 4.527 0.005 0.000 0.337 64 F C 0.361 176.402 175.800 0.401 0.000 1.105 64 F CA -0.864 57.255 58.000 0.199 0.000 1.049 64 F CB 2.020 41.142 39.000 0.204 0.000 1.139 64 F HN 0.479 nan 8.300 nan 0.000 0.479 65 E N 3.633 124.113 120.200 0.467 0.000 2.158 65 E HA 0.648 5.001 4.350 0.004 0.000 0.271 65 E C -1.687 175.111 176.600 0.330 0.000 0.911 65 E CA -0.576 56.036 56.400 0.354 0.000 0.767 65 E CB 1.036 30.958 29.700 0.370 0.000 1.120 65 E HN 0.507 nan 8.360 nan 0.000 0.405 66 L N 4.027 125.424 121.223 0.291 0.000 2.327 66 L HA 0.680 5.023 4.340 0.004 0.000 0.258 66 L C -0.796 176.326 176.870 0.420 0.000 1.024 66 L CA -0.841 54.220 54.840 0.367 0.000 0.825 66 L CB 1.346 43.614 42.059 0.348 0.000 1.386 66 L HN 0.554 nan 8.230 nan 0.000 0.417 67 F N -2.236 117.809 119.950 0.158 0.000 2.693 67 F HA 0.566 5.096 4.527 0.005 0.000 0.309 67 F C -1.224 174.643 175.800 0.112 0.000 1.129 67 F CA -1.185 56.903 58.000 0.146 0.000 0.948 67 F CB 1.111 40.174 39.000 0.105 0.000 1.315 67 F HN 0.379 nan 8.300 nan 0.000 0.447 68 D N 2.990 123.451 120.400 0.101 0.000 2.316 68 D HA 0.379 5.022 4.640 0.004 0.000 0.245 68 D C -1.898 174.418 176.300 0.027 0.000 1.171 68 D CA -2.308 51.670 54.000 -0.038 0.000 0.856 68 D CB 1.830 42.664 40.800 0.057 0.000 1.090 68 D HN 0.249 nan 8.370 nan 0.000 0.476 69 P HA -0.167 nan 4.420 nan 0.000 0.217 69 P C 0.398 177.793 177.300 0.158 0.000 1.158 69 P CA 1.460 64.590 63.100 0.049 0.000 0.887 69 P CB 0.242 31.912 31.700 -0.051 0.000 0.792 70 N N -1.990 116.759 118.700 0.082 0.000 2.494 70 N HA -0.049 4.694 4.740 0.004 0.000 0.182 70 N C 0.194 175.763 175.510 0.098 0.000 1.076 70 N CA 0.633 53.731 53.050 0.079 0.000 0.908 70 N CB -0.156 38.355 38.487 0.041 0.000 0.967 70 N HN 0.089 nan 8.380 nan 0.000 0.449 71 D N -0.176 120.303 120.400 0.132 0.000 2.513 71 D HA 0.177 4.820 4.640 0.004 0.000 0.295 71 D C -0.096 176.327 176.300 0.206 0.000 1.202 71 D CA -0.276 53.806 54.000 0.138 0.000 0.849 71 D CB 0.117 40.984 40.800 0.113 0.000 1.116 71 D HN -0.124 nan 8.370 nan 0.000 0.502 72 K N -0.053 120.473 120.400 0.210 0.000 2.520 72 K HA -0.090 4.233 4.320 0.004 0.000 0.197 72 K C 1.586 178.260 176.600 0.122 0.000 1.043 72 K CA 0.563 56.969 56.287 0.199 0.000 0.944 72 K CB 0.251 32.789 32.500 0.063 0.000 0.770 72 K HN 0.105 nan 8.250 nan 0.000 0.480 73 S N 0.894 116.664 115.700 0.117 0.000 2.425 73 S HA -0.069 4.403 4.470 0.004 0.000 0.225 73 S C 0.662 175.328 174.600 0.109 0.000 1.024 73 S CA 0.016 58.269 58.200 0.088 0.000 0.951 73 S CB -0.115 63.127 63.200 0.070 0.000 0.796 73 S HN 0.343 nan 8.310 nan 0.000 0.498 74 N N 1.730 120.523 118.700 0.155 0.000 2.406 74 N HA 0.027 4.770 4.740 0.004 0.000 0.269 74 N C -1.110 174.548 175.510 0.245 0.000 1.210 74 N CA 0.151 53.314 53.050 0.189 0.000 0.966 74 N CB 0.054 38.691 38.487 0.249 0.000 1.293 74 N HN 0.289 nan 8.380 nan 0.000 0.491 75 K N 3.170 123.634 120.400 0.106 0.000 2.274 75 K HA 0.254 4.576 4.320 0.004 0.000 0.262 75 K C -1.234 175.283 176.600 -0.138 0.000 0.961 75 K CA -0.526 55.806 56.287 0.075 0.000 0.833 75 K CB 1.458 33.975 32.500 0.029 0.000 1.102 75 K HN 0.343 nan 8.250 nan 0.000 0.436 76 W N 1.627 122.896 121.300 -0.051 0.000 2.706 76 W HA 0.419 5.081 4.660 0.004 0.000 0.346 76 W C -0.623 175.809 176.519 -0.145 0.000 1.071 76 W CA -0.322 57.069 57.345 0.077 0.000 1.206 76 W CB 1.065 30.742 29.460 0.362 0.000 1.413 76 W HN 0.423 nan 8.180 nan 0.000 0.542 77 Y N 1.814 122.513 120.300 0.665 0.000 2.512 77 Y HA 0.626 5.178 4.550 0.004 0.000 0.348 77 Y C -0.218 176.016 175.900 0.556 0.000 0.990 77 Y CA -1.248 57.224 58.100 0.620 0.000 1.033 77 Y CB 1.501 40.322 38.460 0.601 0.000 1.259 77 Y HN 0.026 nan 8.280 nan 0.000 0.461 78 I N 2.462 123.432 120.570 0.667 0.000 2.411 78 I HA 0.226 4.399 4.170 0.004 0.000 0.284 78 I C -1.348 175.110 176.117 0.567 0.000 1.012 78 I CA -0.623 60.873 61.300 0.326 0.000 1.119 78 I CB 0.793 38.898 38.000 0.175 0.000 1.261 78 I HN 0.447 nan 8.210 nan 0.000 0.448 79 W N 5.904 127.252 121.300 0.081 0.000 2.316 79 W HA 0.384 5.047 4.660 0.005 0.000 0.311 79 W C 0.336 176.861 176.519 0.011 0.000 1.217 79 W CA -0.656 56.798 57.345 0.181 0.000 1.199 79 W CB 0.428 30.069 29.460 0.302 0.000 1.202 79 W HN 0.399 nan 8.180 nan 0.000 0.528 80 N N 1.365 120.159 118.700 0.156 0.000 2.287 80 N HA 0.376 5.119 4.740 0.004 0.000 0.289 80 N C -1.587 174.017 175.510 0.157 0.000 1.066 80 N CA -0.209 52.807 53.050 -0.056 0.000 0.841 80 N CB 1.930 40.387 38.487 -0.049 0.000 1.599 80 N HN 0.230 nan 8.380 nan 0.000 0.476 81 T N 2.702 117.344 114.554 0.147 0.000 2.841 81 T HA 0.431 4.784 4.350 0.004 0.000 0.283 81 T C 0.354 175.340 174.700 0.477 0.000 1.000 81 T CA -0.344 61.970 62.100 0.358 0.000 0.977 81 T CB 0.694 69.739 68.868 0.295 0.000 0.979 81 T HN 0.368 nan 8.240 nan 0.000 0.446 82 F N 2.245 122.330 119.950 0.225 0.000 2.473 82 F HA 0.312 4.841 4.527 0.005 0.000 0.294 82 F C 2.057 178.026 175.800 0.281 0.000 1.103 82 F CA 0.575 58.767 58.000 0.321 0.000 1.442 82 F CB -0.855 38.318 39.000 0.288 0.000 1.097 82 F HN 0.899 nan 8.300 nan 0.000 0.547 83 G N 0.758 109.812 108.800 0.424 0.000 2.528 83 G HA2 -0.310 3.653 3.960 0.004 0.000 0.262 83 G HA3 -0.310 3.653 3.960 0.004 0.000 0.262 83 G C 0.808 175.898 174.900 0.316 0.000 1.200 83 G CA 0.199 45.512 45.100 0.354 0.000 0.951 83 G HN 0.230 nan 8.290 nan 0.000 0.566 84 L N 1.215 122.634 121.223 0.326 0.000 2.463 84 L HA 0.246 4.588 4.340 0.004 0.000 0.219 84 L C 2.500 179.487 176.870 0.194 0.000 1.088 84 L CA 1.800 56.787 54.840 0.245 0.000 0.849 84 L CB 0.149 42.374 42.059 0.276 0.000 1.012 84 L HN 0.876 nan 8.230 nan 0.000 0.468 85 T N -4.273 110.362 114.554 0.136 0.000 3.209 85 T HA 0.234 4.586 4.350 0.004 0.000 0.295 85 T C 0.802 175.495 174.700 -0.012 0.000 0.977 85 T CA -0.094 62.044 62.100 0.064 0.000 0.922 85 T CB 0.183 69.011 68.868 -0.067 0.000 1.152 85 T HN 0.078 nan 8.240 nan 0.000 0.527 86 G N 1.858 110.682 108.800 0.040 0.000 2.441 86 G HA2 0.558 4.521 3.960 0.004 0.000 0.243 86 G HA3 0.558 4.521 3.960 0.004 0.000 0.243 86 G C -0.596 174.106 174.900 -0.330 0.000 1.281 86 G CA -0.274 44.671 45.100 -0.258 0.000 0.854 86 G HN 0.481 nan 8.290 nan 0.000 0.560 87 M N 0.736 119.884 119.600 -0.753 0.000 2.413 87 M HA 0.319 4.802 4.480 0.004 0.000 0.287 87 M C -1.608 174.407 176.300 -0.476 0.000 1.186 87 M CA -0.475 54.601 55.300 -0.373 0.000 0.927 87 M CB 2.731 35.240 32.600 -0.152 0.000 1.715 87 M HN 0.587 nan 8.290 nan 0.000 0.478 88 W N 1.011 122.271 121.300 -0.066 0.000 2.509 88 W HA 0.752 5.416 4.660 0.005 0.000 0.351 88 W C 0.009 176.576 176.519 0.080 0.000 1.107 88 W CA 0.208 57.611 57.345 0.095 0.000 1.264 88 W CB 1.867 31.469 29.460 0.236 0.000 1.312 88 W HN 0.698 nan 8.180 nan 0.000 0.608 89 S N -0.027 115.901 115.700 0.379 0.000 2.587 89 S HA 0.416 4.889 4.470 0.004 0.000 0.269 89 S C -0.620 174.194 174.600 0.356 0.000 1.154 89 S CA -0.910 57.422 58.200 0.218 0.000 0.824 89 S CB 0.966 64.034 63.200 -0.219 0.000 1.118 89 S HN 0.467 nan 8.310 nan 0.000 0.462 90 L N 0.431 121.854 121.223 0.333 0.000 2.567 90 L HA 0.374 4.717 4.340 0.004 0.000 0.225 90 L C -0.084 177.084 176.870 0.496 0.000 1.119 90 L CA 0.287 55.361 54.840 0.389 0.000 0.871 90 L CB -0.360 41.787 42.059 0.148 0.000 1.036 90 L HN 0.699 nan 8.230 nan 0.000 0.459 91 F N -2.295 117.744 119.950 0.149 0.000 2.593 91 F HA 0.431 4.960 4.527 0.004 0.000 0.320 91 F C 0.250 175.606 175.800 -0.740 0.000 1.060 91 F CA -1.573 56.312 58.000 -0.191 0.000 0.940 91 F CB 0.789 39.717 39.000 -0.119 0.000 1.268 91 F HN -0.210 nan 8.300 nan 0.000 0.475 92 E N 2.363 121.843 120.200 -1.200 0.000 1.775 92 E HA 0.413 4.766 4.350 0.004 0.000 0.266 92 E C 0.116 176.402 176.600 -0.523 0.000 1.191 92 E CA -0.312 55.389 56.400 -1.165 0.000 1.048 92 E CB -0.090 29.151 29.700 -0.765 0.000 1.081 92 E HN 0.855 nan 8.360 nan 0.000 0.434 93 A N 4.160 126.532 122.820 -0.747 0.000 2.281 93 A HA 0.111 4.433 4.320 0.004 0.000 0.271 93 A C 0.399 177.841 177.584 -0.235 0.000 1.196 93 A CA -0.249 51.526 52.037 -0.437 0.000 0.807 93 A CB 0.331 18.953 19.000 -0.631 0.000 1.138 93 A HN 0.632 nan 8.150 nan 0.000 0.506 94 K N -1.293 118.992 120.400 -0.193 0.000 2.258 94 K HA 0.281 4.604 4.320 0.004 0.000 0.264 94 K C -0.922 175.511 176.600 -0.279 0.000 1.007 94 K CA 0.119 56.205 56.287 -0.334 0.000 0.941 94 K CB -0.054 32.142 32.500 -0.507 0.000 0.966 94 K HN 0.649 nan 8.250 nan 0.000 0.480 95 Y N -0.986 119.264 120.300 -0.083 0.000 4.490 95 Y HA -0.277 4.275 4.550 0.004 0.000 0.233 95 Y C 0.091 175.923 175.900 -0.112 0.000 1.101 95 Y CA 0.214 58.258 58.100 -0.094 0.000 2.010 95 Y CB -2.143 36.248 38.460 -0.115 0.000 1.622 95 Y HN 0.536 nan 8.280 nan 0.000 0.675 96 T N 1.671 116.222 114.554 -0.005 0.000 2.867 96 T HA 0.117 4.469 4.350 0.004 0.000 0.297 96 T C 1.196 175.933 174.700 0.062 0.000 0.989 96 T CA -0.183 61.909 62.100 -0.013 0.000 1.159 96 T CB 0.835 69.690 68.868 -0.021 0.000 0.928 96 T HN 0.224 nan 8.240 nan 0.000 0.538 97 R N 1.687 122.251 120.500 0.107 0.000 2.194 97 R HA 0.395 4.738 4.340 0.004 0.000 0.194 97 R C 0.584 176.976 176.300 0.153 0.000 0.985 97 R CA 0.166 56.386 56.100 0.201 0.000 1.104 97 R CB -0.084 30.429 30.300 0.355 0.000 1.092 97 R HN 0.592 nan 8.270 nan 0.000 0.555 98 A N 1.260 124.112 122.820 0.054 0.000 2.355 98 A HA 0.661 4.983 4.320 0.004 0.000 0.317 98 A C -0.853 176.584 177.584 -0.245 0.000 1.094 98 A CA -0.505 51.325 52.037 -0.345 0.000 0.764 98 A CB 1.922 20.502 19.000 -0.700 0.000 1.230 98 A HN -0.059 nan 8.150 nan 0.000 0.448 99 V N 3.300 123.008 119.914 -0.343 0.000 2.407 99 V HA 0.365 4.488 4.120 0.004 0.000 0.291 99 V C -0.989 174.886 176.094 -0.366 0.000 1.018 99 V CA -0.321 61.806 62.300 -0.287 0.000 0.842 99 V CB 1.059 32.800 31.823 -0.137 0.000 0.996 99 V HN 0.715 nan 8.190 nan 0.000 0.426 100 L N 4.115 125.129 121.223 -0.348 0.000 2.272 100 L HA 0.510 4.852 4.340 0.004 0.000 0.289 100 L C 0.495 177.171 176.870 -0.324 0.000 1.032 100 L CA 0.465 55.086 54.840 -0.365 0.000 0.810 100 L CB 1.741 43.626 42.059 -0.290 0.000 1.205 100 L HN 0.584 nan 8.230 nan 0.000 0.422 101 S N 3.787 119.287 115.700 -0.333 0.000 2.422 101 S HA 0.625 5.098 4.470 0.004 0.000 0.308 101 S C -0.366 174.074 174.600 -0.265 0.000 1.097 101 S CA -0.400 57.700 58.200 -0.167 0.000 1.099 101 S CB 0.188 63.354 63.200 -0.056 0.000 0.976 101 S HN 0.209 nan 8.310 nan 0.000 0.471 102 F N 1.349 121.297 119.950 -0.003 0.000 2.461 102 F HA 0.357 4.886 4.527 0.005 0.000 0.332 102 F C 1.123 176.949 175.800 0.044 0.000 1.073 102 F CA -1.021 57.002 58.000 0.039 0.000 1.017 102 F CB 0.506 39.585 39.000 0.131 0.000 1.301 102 F HN 0.385 nan 8.300 nan 0.000 0.492 103 D N 0.678 121.223 120.400 0.242 0.000 2.382 103 D HA -0.022 4.621 4.640 0.004 0.000 0.240 103 D C -0.099 176.288 176.300 0.144 0.000 1.146 103 D CA 0.484 54.565 54.000 0.135 0.000 0.897 103 D CB 0.415 41.274 40.800 0.097 0.000 1.197 103 D HN 0.614 nan 8.370 nan 0.000 0.432 104 N N 2.388 121.145 118.700 0.095 0.000 2.815 104 N HA -0.241 4.502 4.740 0.004 0.000 0.249 104 N C 0.307 175.878 175.510 0.102 0.000 1.114 104 N CA 1.156 54.258 53.050 0.086 0.000 0.717 104 N CB -1.269 37.268 38.487 0.083 0.000 1.074 104 N HN 0.853 nan 8.380 nan 0.000 0.555 105 E N -1.832 118.432 120.200 0.107 0.000 3.799 105 E HA -0.251 4.101 4.350 0.004 0.000 0.320 105 E C -0.487 176.210 176.600 0.162 0.000 0.760 105 E CA 0.539 57.008 56.400 0.115 0.000 1.153 105 E CB -0.585 29.171 29.700 0.094 0.000 1.589 105 E HN 0.340 nan 8.360 nan 0.000 0.448 106 L N 1.455 122.804 121.223 0.211 0.000 2.490 106 L HA 0.148 4.491 4.340 0.004 0.000 0.274 106 L C 0.559 177.642 176.870 0.355 0.000 1.201 106 L CA 1.297 56.308 54.840 0.286 0.000 0.869 106 L CB 0.669 42.921 42.059 0.322 0.000 1.123 106 L HN 0.199 nan 8.230 nan 0.000 0.484 107 M N 3.568 123.369 119.600 0.336 0.000 2.518 107 M HA 0.605 5.088 4.480 0.004 0.000 0.300 107 M C -0.521 175.868 176.300 0.148 0.000 1.175 107 M CA -0.691 54.700 55.300 0.151 0.000 0.890 107 M CB 1.755 34.359 32.600 0.006 0.000 1.710 107 M HN 0.545 nan 8.290 nan 0.000 0.453 108 A N 2.272 124.988 122.820 -0.173 0.000 2.422 108 A HA 0.879 5.201 4.320 0.004 0.000 0.302 108 A C -2.095 175.371 177.584 -0.197 0.000 1.041 108 A CA -0.494 51.527 52.037 -0.026 0.000 0.708 108 A CB 1.351 20.199 19.000 -0.253 0.000 1.257 108 A HN 0.728 nan 8.150 nan 0.000 0.414 109 Y N 0.084 120.544 120.300 0.266 0.000 2.499 109 Y HA 0.651 5.204 4.550 0.004 0.000 0.347 109 Y C -0.772 175.111 175.900 -0.028 0.000 0.987 109 Y CA -0.940 57.204 58.100 0.074 0.000 1.044 109 Y CB 2.166 40.591 38.460 -0.058 0.000 1.245 109 Y HN 0.665 nan 8.280 nan 0.000 0.461 110 F N 3.099 122.873 119.950 -0.293 0.000 2.477 110 F HA 0.687 5.217 4.527 0.004 0.000 0.335 110 F C -0.540 175.086 175.800 -0.289 0.000 1.130 110 F CA -0.605 56.992 58.000 -0.672 0.000 0.948 110 F CB 1.132 39.484 39.000 -1.079 0.000 1.154 110 F HN 0.452 nan 8.300 nan 0.000 0.439 111 S N 3.700 118.901 115.700 -0.831 0.000 2.568 111 S HA 0.714 5.187 4.470 0.004 0.000 0.302 111 S C -1.500 172.660 174.600 -0.734 0.000 1.082 111 S CA -0.608 57.290 58.200 -0.504 0.000 1.009 111 S CB 2.048 65.087 63.200 -0.269 0.000 1.069 111 S HN 0.649 nan 8.310 nan 0.000 0.500 112 D N 1.403 121.595 120.400 -0.348 0.000 2.312 112 D HA 0.132 4.774 4.640 0.004 0.000 0.229 112 D C 0.479 176.622 176.300 -0.261 0.000 1.337 112 D CA -0.441 53.377 54.000 -0.303 0.000 0.964 112 D CB 1.003 41.707 40.800 -0.160 0.000 1.456 112 D HN 0.606 nan 8.370 nan 0.000 0.547 113 M N 2.965 122.301 119.600 -0.440 0.000 2.073 113 M HA -0.171 4.312 4.480 0.004 0.000 0.258 113 M C 1.108 177.053 176.300 -0.591 0.000 1.070 113 M CA 1.713 56.472 55.300 -0.901 0.000 1.103 113 M CB 0.218 32.184 32.600 -1.057 0.000 1.321 113 M HN 0.269 nan 8.290 nan 0.000 0.405 114 R N 0.117 120.312 120.500 -0.509 0.000 2.299 114 R HA 0.082 4.424 4.340 0.004 0.000 0.197 114 R C 0.064 176.013 176.300 -0.585 0.000 0.971 114 R CA 0.321 56.033 56.100 -0.647 0.000 1.030 114 R CB -0.224 29.482 30.300 -0.990 0.000 0.932 114 R HN 0.521 nan 8.270 nan 0.000 0.477 115 N N -0.082 118.444 118.700 -0.289 0.000 2.754 115 N HA -0.186 4.557 4.740 0.004 0.000 0.248 115 N C -0.403 175.186 175.510 0.133 0.000 1.093 115 N CA 0.801 53.815 53.050 -0.060 0.000 0.699 115 N CB -1.201 37.248 38.487 -0.063 0.000 1.016 115 N HN 0.177 nan 8.380 nan 0.000 0.552 116 F N 0.036 120.019 119.950 0.056 0.000 2.754 116 F HA 0.259 4.789 4.527 0.004 0.000 0.297 116 F C 2.205 178.083 175.800 0.130 0.000 1.122 116 F CA -0.038 58.004 58.000 0.069 0.000 1.400 116 F CB -0.352 38.688 39.000 0.067 0.000 1.117 116 F HN 0.035 nan 8.300 nan 0.000 0.587 117 G N 0.344 109.371 108.800 0.379 0.000 2.594 117 G HA2 0.397 4.359 3.960 0.004 0.000 0.243 117 G HA3 0.397 4.359 3.960 0.004 0.000 0.243 117 G C -0.114 174.957 174.900 0.285 0.000 1.229 117 G CA 0.140 45.458 45.100 0.365 0.000 0.843 117 G HN 0.208 nan 8.290 nan 0.000 0.578 118 T N -2.220 112.429 114.554 0.158 0.000 2.906 118 T HA 0.719 5.072 4.350 0.004 0.000 0.295 118 T C -1.064 173.565 174.700 -0.120 0.000 1.075 118 T CA -0.833 61.410 62.100 0.238 0.000 1.005 118 T CB 1.810 70.821 68.868 0.238 0.000 1.136 118 T HN 0.285 nan 8.240 nan 0.000 0.498 119 F N 0.420 120.338 119.950 -0.053 0.000 2.556 119 F HA 0.758 5.288 4.527 0.004 0.000 0.314 119 F C 0.011 175.517 175.800 -0.491 0.000 1.106 119 F CA -0.779 56.997 58.000 -0.373 0.000 0.911 119 F CB 2.635 41.271 39.000 -0.606 0.000 1.190 119 F HN 0.760 nan 8.300 nan 0.000 0.448 120 K N 2.896 123.085 120.400 -0.351 0.000 2.523 120 K HA 0.644 4.967 4.320 0.004 0.000 0.257 120 K C -2.167 174.021 176.600 -0.686 0.000 0.932 120 K CA -0.541 55.478 56.287 -0.446 0.000 0.812 120 K CB 1.626 33.870 32.500 -0.427 0.000 1.326 120 K HN 0.482 nan 8.250 nan 0.000 0.433 121 F N 1.219 121.076 119.950 -0.155 0.000 2.482 121 F HA 0.539 5.068 4.527 0.004 0.000 0.331 121 F C 0.190 176.015 175.800 0.042 0.000 1.115 121 F CA -0.561 57.414 58.000 -0.041 0.000 0.955 121 F CB 2.327 41.286 39.000 -0.069 0.000 1.136 121 F HN 0.406 nan 8.300 nan 0.000 0.452 122 S N 1.685 117.596 115.700 0.350 0.000 2.556 122 S HA 0.412 4.885 4.470 0.004 0.000 0.271 122 S C -0.825 173.879 174.600 0.174 0.000 1.135 122 S CA -0.819 57.495 58.200 0.190 0.000 0.858 122 S CB 1.201 64.388 63.200 -0.022 0.000 1.114 122 S HN 0.742 nan 8.310 nan 0.000 0.468 123 N N 1.407 119.926 118.700 -0.301 0.000 2.416 123 N HA 0.155 4.898 4.740 0.004 0.000 0.267 123 N C -0.908 174.501 175.510 -0.169 0.000 1.294 123 N CA -0.359 52.318 53.050 -0.621 0.000 0.891 123 N CB 0.831 38.203 38.487 -1.859 0.000 1.238 123 N HN 0.260 nan 8.380 nan 0.000 0.508 124 S N 0.113 115.830 115.700 0.029 0.000 2.594 124 S HA 0.186 4.659 4.470 0.004 0.000 0.322 124 S C 0.707 175.303 174.600 -0.007 0.000 1.085 124 S CA -0.548 57.662 58.200 0.017 0.000 1.116 124 S CB 1.252 64.445 63.200 -0.012 0.000 0.979 124 S HN 0.311 nan 8.310 nan 0.000 0.465 125 E N 4.001 124.203 120.200 0.004 0.000 2.208 125 E HA -0.096 4.257 4.350 0.004 0.000 0.193 125 E C 1.203 177.709 176.600 -0.156 0.000 0.988 125 E CA 0.756 57.059 56.400 -0.161 0.000 0.828 125 E CB 0.124 29.838 29.700 0.024 0.000 0.763 125 E HN 0.574 nan 8.360 nan 0.000 0.478 126 K N 0.694 121.050 120.400 -0.073 0.000 2.032 126 K HA -0.198 4.124 4.320 0.004 0.000 0.209 126 K C 2.042 178.599 176.600 -0.072 0.000 1.048 126 K CA 1.267 57.514 56.287 -0.066 0.000 0.927 126 K CB -0.322 32.156 32.500 -0.037 0.000 0.712 126 K HN 0.271 nan 8.250 nan 0.000 0.441 127 E N 0.781 120.965 120.200 -0.027 0.000 2.106 127 E HA -0.163 4.189 4.350 0.004 0.000 0.192 127 E C 2.026 178.656 176.600 0.051 0.000 0.984 127 E CA 0.482 56.915 56.400 0.055 0.000 0.806 127 E CB 0.019 29.795 29.700 0.126 0.000 0.750 127 E HN 0.068 nan 8.360 nan 0.000 0.458 128 L N 1.526 122.699 121.223 -0.082 0.000 2.046 128 L HA -0.160 4.183 4.340 0.004 0.000 0.208 128 L C 2.146 178.691 176.870 -0.541 0.000 1.077 128 L CA 1.885 56.434 54.840 -0.484 0.000 0.747 128 L CB -0.370 41.222 42.059 -0.778 0.000 0.896 128 L HN -0.054 nan 8.230 nan 0.000 0.432 129 K N -0.805 119.377 120.400 -0.362 0.000 2.026 129 K HA -0.172 4.151 4.320 0.004 0.000 0.208 129 K C 2.295 178.744 176.600 -0.253 0.000 1.048 129 K CA 1.519 57.633 56.287 -0.289 0.000 0.929 129 K CB -0.083 32.305 32.500 -0.186 0.000 0.713 129 K HN 0.303 nan 8.250 nan 0.000 0.439 130 R N 0.355 120.738 120.500 -0.195 0.000 2.096 130 R HA -0.152 4.191 4.340 0.004 0.000 0.235 130 R C 2.241 178.411 176.300 -0.218 0.000 1.127 130 R CA 1.409 57.414 56.100 -0.159 0.000 0.968 130 R CB -0.150 30.093 30.300 -0.095 0.000 0.861 130 R HN 0.013 nan 8.270 nan 0.000 0.440 131 K N 1.469 121.680 120.400 -0.315 0.000 2.057 131 K HA -0.095 4.228 4.320 0.004 0.000 0.207 131 K C 1.819 178.100 176.600 -0.531 0.000 1.049 131 K CA 1.415 57.415 56.287 -0.479 0.000 0.931 131 K CB -0.377 31.584 32.500 -0.897 0.000 0.714 131 K HN 0.118 nan 8.250 nan 0.000 0.440 132 L N 0.759 121.667 121.223 -0.524 0.000 2.141 132 L HA -0.115 4.227 4.340 0.004 0.000 0.209 132 L C 1.626 178.342 176.870 -0.258 0.000 1.094 132 L CA 0.923 55.524 54.840 -0.399 0.000 0.763 132 L CB -0.514 41.320 42.059 -0.375 0.000 0.908 132 L HN 0.252 nan 8.230 nan 0.000 0.437 133 N N 0.180 118.744 118.700 -0.227 0.000 2.512 133 N HA -0.118 4.624 4.740 0.004 0.000 0.183 133 N C 1.358 176.777 175.510 -0.152 0.000 1.073 133 N CA 0.732 53.684 53.050 -0.162 0.000 0.911 133 N CB 0.096 38.502 38.487 -0.134 0.000 0.964 133 N HN 0.481 nan 8.380 nan 0.000 0.447 134 E N -0.109 119.981 120.200 -0.182 0.000 2.435 134 E HA 0.110 4.462 4.350 0.004 0.000 0.195 134 E C -0.008 176.501 176.600 -0.151 0.000 1.029 134 E CA 0.188 56.495 56.400 -0.156 0.000 0.865 134 E CB 0.391 29.989 29.700 -0.170 0.000 0.833 134 E HN 0.246 nan 8.360 nan 0.000 0.510 135 L N 0.627 121.749 121.223 -0.168 0.000 2.317 135 L HA 0.396 4.739 4.340 0.004 0.000 0.281 135 L C 0.792 177.580 176.870 -0.138 0.000 1.024 135 L CA -1.008 53.746 54.840 -0.144 0.000 0.810 135 L CB 1.539 43.514 42.059 -0.140 0.000 1.240 135 L HN -0.037 nan 8.230 nan 0.000 0.427 136 G N 2.295 111.007 108.800 -0.147 0.000 2.651 136 G HA2 0.353 4.315 3.960 0.004 0.000 0.260 136 G HA3 0.353 4.315 3.960 0.004 0.000 0.260 136 G C -2.589 172.183 174.900 -0.214 0.000 1.216 136 G CA -1.120 43.871 45.100 -0.181 0.000 0.913 136 G HN 0.352 nan 8.290 nan 0.000 0.535 137 P HA 0.009 nan 4.420 nan 0.000 0.264 137 P C -0.277 176.846 177.300 -0.295 0.000 1.183 137 P CA -0.011 62.949 63.100 -0.234 0.000 0.763 137 P CB 0.528 32.085 31.700 -0.238 0.000 0.807 138 D N 3.031 123.328 120.400 -0.172 0.000 2.363 138 D HA -0.006 4.637 4.640 0.004 0.000 0.263 138 D C 0.826 177.093 176.300 -0.054 0.000 1.258 138 D CA 0.214 54.136 54.000 -0.130 0.000 0.907 138 D CB 0.024 40.750 40.800 -0.123 0.000 1.107 138 D HN 0.297 nan 8.370 nan 0.000 0.495 139 F N 2.666 122.634 119.950 0.030 0.000 2.192 139 F HA -0.239 4.290 4.527 0.003 0.000 0.301 139 F C 2.055 177.947 175.800 0.154 0.000 1.079 139 F CA 0.458 58.548 58.000 0.150 0.000 1.303 139 F CB 0.090 39.167 39.000 0.129 0.000 1.024 139 F HN 0.403 nan 8.300 nan 0.000 0.494 140 L N 0.330 121.617 121.223 0.105 0.000 2.102 140 L HA -0.052 4.290 4.340 0.004 0.000 0.202 140 L C 1.826 178.300 176.870 -0.660 0.000 1.076 140 L CA 1.815 56.536 54.840 -0.198 0.000 0.761 140 L CB -0.516 41.320 42.059 -0.372 0.000 0.921 140 L HN -0.118 nan 8.230 nan 0.000 0.444 141 K N -0.568 119.457 120.400 -0.625 0.000 2.361 141 K HA 0.057 4.380 4.320 0.004 0.000 0.196 141 K C 0.324 176.797 176.600 -0.212 0.000 1.039 141 K CA 0.055 55.936 56.287 -0.677 0.000 1.001 141 K CB -0.078 32.059 32.500 -0.605 0.000 0.795 141 K HN 0.188 nan 8.250 nan 0.000 0.495 142 N N 1.565 120.225 118.700 -0.066 0.000 2.457 142 N HA -0.006 4.737 4.740 0.004 0.000 0.250 142 N C -0.769 174.912 175.510 0.285 0.000 0.982 142 N CA 0.103 53.197 53.050 0.074 0.000 0.941 142 N CB 1.617 40.125 38.487 0.036 0.000 1.120 142 N HN -0.048 nan 8.380 nan 0.000 0.505 143 D N 1.167 121.732 120.400 0.274 0.000 2.340 143 D HA -0.024 4.619 4.640 0.004 0.000 0.220 143 D C -0.475 176.104 176.300 0.465 0.000 1.039 143 D CA 0.641 54.910 54.000 0.448 0.000 0.866 143 D CB 0.320 41.305 40.800 0.308 0.000 0.913 143 D HN 0.566 nan 8.370 nan 0.000 0.523 144 D N 0.460 121.023 120.400 0.272 0.000 2.749 144 D HA 0.103 4.746 4.640 0.004 0.000 0.338 144 D C -0.034 176.245 176.300 -0.034 0.000 1.236 144 D CA -0.379 53.703 54.000 0.137 0.000 0.845 144 D CB -0.110 40.740 40.800 0.082 0.000 1.080 144 D HN 0.204 nan 8.370 nan 0.000 0.497 145 I N 0.226 120.682 120.570 -0.191 0.000 2.499 145 I HA 0.133 4.306 4.170 0.004 0.000 0.296 145 I C 0.180 175.993 176.117 -0.506 0.000 0.992 145 I CA -0.626 60.457 61.300 -0.361 0.000 1.297 145 I CB 1.362 39.102 38.000 -0.434 0.000 1.410 145 I HN -0.028 nan 8.210 nan 0.000 0.507 146 D N 5.634 125.840 120.400 -0.324 0.000 2.479 146 D HA 0.206 4.849 4.640 0.004 0.000 0.218 146 D C 0.964 177.124 176.300 -0.235 0.000 1.131 146 D CA -0.332 53.508 54.000 -0.267 0.000 0.916 146 D CB 0.423 41.130 40.800 -0.155 0.000 1.022 146 D HN 0.479 nan 8.370 nan 0.000 0.515 147 I N 0.638 121.025 120.570 -0.305 0.000 3.428 147 I HA 0.009 4.182 4.170 0.004 0.000 0.286 147 I C 1.548 177.637 176.117 -0.046 0.000 1.287 147 I CA 0.148 61.370 61.300 -0.130 0.000 1.396 147 I CB -0.128 37.824 38.000 -0.080 0.000 1.062 147 I HN 0.213 nan 8.210 nan 0.000 0.471 148 S N 1.192 116.847 115.700 -0.074 0.000 2.469 148 S HA -0.217 4.255 4.470 0.004 0.000 0.238 148 S C 1.962 176.556 174.600 -0.011 0.000 0.998 148 S CA 1.118 59.300 58.200 -0.031 0.000 0.957 148 S CB -0.587 62.587 63.200 -0.043 0.000 0.764 148 S HN 0.672 nan 8.310 nan 0.000 0.514 149 K N 0.683 121.078 120.400 -0.008 0.000 2.442 149 K HA -0.006 4.316 4.320 0.004 0.000 0.198 149 K C 1.577 178.234 176.600 0.095 0.000 1.044 149 K CA 0.787 57.086 56.287 0.019 0.000 0.948 149 K CB -0.233 32.291 32.500 0.041 0.000 0.762 149 K HN 0.333 nan 8.250 nan 0.000 0.472 150 I N 1.934 122.572 120.570 0.112 0.000 2.264 150 I HA -0.301 3.872 4.170 0.004 0.000 0.248 150 I C 1.690 177.886 176.117 0.131 0.000 1.111 150 I CA 1.610 63.009 61.300 0.166 0.000 1.382 150 I CB -0.750 37.318 38.000 0.114 0.000 1.060 150 I HN 0.228 nan 8.210 nan 0.000 0.418 151 K N 0.312 120.742 120.400 0.051 0.000 2.281 151 K HA -0.160 4.162 4.320 0.004 0.000 0.203 151 K C 1.834 178.410 176.600 -0.041 0.000 1.046 151 K CA 0.708 57.002 56.287 0.013 0.000 0.938 151 K CB -0.059 32.439 32.500 -0.004 0.000 0.737 151 K HN 0.127 nan 8.250 nan 0.000 0.458 152 K N 0.291 120.616 120.400 -0.124 0.000 2.432 152 K HA 0.012 4.335 4.320 0.004 0.000 0.196 152 K C -0.183 176.153 176.600 -0.438 0.000 1.038 152 K CA 0.660 56.760 56.287 -0.312 0.000 0.986 152 K CB 0.145 32.364 32.500 -0.469 0.000 0.782 152 K HN 0.127 nan 8.250 nan 0.000 0.485 153 Y N 0.582 120.877 120.300 -0.008 0.000 2.331 153 Y HA 0.203 4.755 4.550 0.004 0.000 0.338 153 Y C 0.347 176.243 175.900 -0.006 0.000 0.976 153 Y CA -0.998 57.098 58.100 -0.008 0.000 1.137 153 Y CB 1.265 39.721 38.460 -0.007 0.000 1.172 153 Y HN -0.329 nan 8.280 nan 0.000 0.478 154 K N 3.271 123.751 120.400 0.133 0.000 3.006 154 K HA 0.216 4.539 4.320 0.004 0.000 0.262 154 K C -0.689 175.959 176.600 0.079 0.000 1.289 154 K CA 0.012 56.345 56.287 0.077 0.000 1.245 154 K CB -0.245 32.281 32.500 0.043 0.000 1.614 154 K HN 0.615 nan 8.250 nan 0.000 0.322 155 Q N -0.140 119.714 119.800 0.090 0.000 2.456 155 Q HA 0.397 4.740 4.340 0.004 0.000 0.283 155 Q C -2.646 173.364 176.000 0.017 0.000 1.084 155 Q CA -2.655 53.174 55.803 0.043 0.000 0.801 155 Q CB 2.070 30.824 28.738 0.026 0.000 1.434 155 Q HN -0.019 nan 8.270 nan 0.000 0.419 156 P HA -0.068 nan 4.420 nan 0.000 0.263 156 P C 0.371 177.639 177.300 -0.053 0.000 1.195 156 P CA 0.179 63.249 63.100 -0.049 0.000 0.762 156 P CB 0.393 32.036 31.700 -0.095 0.000 0.799 157 I N 5.832 126.376 120.570 -0.044 0.000 2.236 157 I HA -0.233 3.939 4.170 0.004 0.000 0.249 157 I C 1.912 177.999 176.117 -0.050 0.000 1.102 157 I CA 1.693 62.977 61.300 -0.027 0.000 1.365 157 I CB -0.587 37.404 38.000 -0.015 0.000 1.051 157 I HN 0.179 nan 8.210 nan 0.000 0.420 158 V N 0.396 120.254 119.914 -0.094 0.000 2.490 158 V HA -0.228 3.894 4.120 0.004 0.000 0.250 158 V C 2.530 178.577 176.094 -0.077 0.000 1.061 158 V CA 1.923 64.167 62.300 -0.094 0.000 1.064 158 V CB -0.693 31.041 31.823 -0.150 0.000 0.670 158 V HN 0.557 nan 8.190 nan 0.000 0.461 159 A N -0.312 122.457 122.820 -0.085 0.000 1.872 159 A HA -0.071 4.252 4.320 0.004 0.000 0.214 159 A C 2.109 179.645 177.584 -0.080 0.000 1.187 159 A CA 1.798 53.788 52.037 -0.079 0.000 0.614 159 A CB -0.550 18.402 19.000 -0.079 0.000 0.826 159 A HN 0.553 nan 8.150 nan 0.000 0.442 160 L N -0.559 120.616 121.223 -0.081 0.000 2.083 160 L HA -0.167 4.176 4.340 0.004 0.000 0.209 160 L C 2.392 179.246 176.870 -0.028 0.000 1.083 160 L CA 0.954 55.734 54.840 -0.100 0.000 0.752 160 L CB -0.488 41.529 42.059 -0.071 0.000 0.899 160 L HN 0.361 nan 8.230 nan 0.000 0.433 161 L N -1.435 119.787 121.223 -0.001 0.000 2.240 161 L HA -0.094 4.249 4.340 0.004 0.000 0.211 161 L C 2.507 179.396 176.870 0.030 0.000 1.106 161 L CA 0.430 55.292 54.840 0.036 0.000 0.793 161 L CB -0.252 41.791 42.059 -0.027 0.000 0.927 161 L HN 0.310 nan 8.230 nan 0.000 0.446 162 M N -0.834 118.758 119.600 -0.013 0.000 2.349 162 M HA -0.032 4.451 4.480 0.004 0.000 0.266 162 M C 0.746 177.037 176.300 -0.016 0.000 1.076 162 M CA 0.729 56.016 55.300 -0.020 0.000 1.126 162 M CB -0.769 31.810 32.600 -0.036 0.000 1.392 162 M HN 0.157 nan 8.290 nan 0.000 0.440 163 D N 1.249 121.632 120.400 -0.029 0.000 2.443 163 D HA -0.055 4.588 4.640 0.004 0.000 0.239 163 D C 0.394 176.682 176.300 -0.021 0.000 1.136 163 D CA 0.363 54.332 54.000 -0.051 0.000 0.879 163 D CB 1.104 41.841 40.800 -0.106 0.000 1.195 163 D HN 0.143 nan 8.370 nan 0.000 0.443 164 Q N 2.634 122.410 119.800 -0.040 0.000 2.319 164 Q HA -0.004 4.339 4.340 0.004 0.000 0.202 164 Q C 0.732 176.684 176.000 -0.079 0.000 0.896 164 Q CA 0.352 56.131 55.803 -0.040 0.000 0.942 164 Q CB 0.715 29.429 28.738 -0.040 0.000 1.083 164 Q HN 0.371 nan 8.270 nan 0.000 0.510 165 K N 0.483 120.829 120.400 -0.090 0.000 2.485 165 K HA 0.161 4.484 4.320 0.004 0.000 0.200 165 K C 1.559 178.095 176.600 -0.107 0.000 1.344 165 K CA 0.578 56.802 56.287 -0.104 0.000 0.948 165 K CB 0.382 32.827 32.500 -0.093 0.000 1.454 165 K HN -0.173 nan 8.250 nan 0.000 0.502 166 K N 0.598 120.923 120.400 -0.125 0.000 2.015 166 K HA -0.124 4.198 4.320 0.004 0.000 0.216 166 K C 1.549 178.110 176.600 -0.064 0.000 1.052 166 K CA 1.940 58.142 56.287 -0.141 0.000 0.937 166 K CB -0.128 32.136 32.500 -0.394 0.000 0.719 166 K HN 0.166 nan 8.250 nan 0.000 0.446 167 I N -1.829 118.702 120.570 -0.064 0.000 3.136 167 I HA 0.176 4.349 4.170 0.004 0.000 0.262 167 I C 1.204 177.157 176.117 -0.274 0.000 1.132 167 I CA 0.617 61.895 61.300 -0.037 0.000 1.450 167 I CB -0.262 37.830 38.000 0.154 0.000 1.315 167 I HN 0.159 nan 8.210 nan 0.000 0.460 168 G N 0.561 109.112 108.800 -0.415 0.000 2.559 168 G HA2 0.515 4.478 3.960 0.004 0.000 0.291 168 G HA3 0.515 4.478 3.960 0.004 0.000 0.291 168 G C -1.354 173.268 174.900 -0.463 0.000 1.424 168 G CA -0.049 44.450 45.100 -1.001 0.000 0.786 168 G HN 0.205 nan 8.290 nan 0.000 0.485 169 S N -1.673 113.810 115.700 -0.362 0.000 2.607 169 S HA 0.850 5.323 4.470 0.004 0.000 0.303 169 S C 0.822 175.483 174.600 0.101 0.000 1.086 169 S CA 0.280 58.447 58.200 -0.055 0.000 0.995 169 S CB 1.945 65.095 63.200 -0.082 0.000 1.084 169 S HN 2.695 nan 8.310 nan 0.000 0.507 170 G N 0.235 109.090 108.800 0.091 0.000 2.307 170 G HA2 -0.159 3.803 3.960 0.004 0.000 0.210 170 G HA3 -0.159 3.803 3.960 0.004 0.000 0.210 170 G C -0.191 174.721 174.900 0.019 0.000 1.005 170 G CA -0.258 44.877 45.100 0.059 0.000 0.634 170 G HN 0.776 nan 8.290 nan 0.000 0.496 171 L N 1.666 122.935 121.223 0.078 0.000 2.349 171 L HA 0.631 4.973 4.340 0.004 0.000 0.275 171 L C 1.163 177.965 176.870 -0.115 0.000 1.115 171 L CA 0.132 54.933 54.840 -0.065 0.000 0.820 171 L CB 1.090 43.100 42.059 -0.082 0.000 1.135 171 L HN 0.331 nan 8.230 nan 0.000 0.445 172 G N 0.870 109.526 108.800 -0.239 0.000 3.108 172 G HA2 0.138 4.100 3.960 0.004 0.000 0.268 172 G HA3 0.138 4.100 3.960 0.004 0.000 0.268 172 G C 0.350 175.116 174.900 -0.223 0.000 1.361 172 G CA -0.475 44.489 45.100 -0.227 0.000 1.047 172 G HN 0.542 nan 8.290 nan 0.000 0.540 173 N N -1.229 117.383 118.700 -0.147 0.000 2.094 173 N HA -0.183 4.559 4.740 0.004 0.000 0.191 173 N C 1.998 177.482 175.510 -0.044 0.000 1.023 173 N CA 2.448 55.482 53.050 -0.027 0.000 0.857 173 N CB -0.347 38.200 38.487 0.099 0.000 1.013 173 N HN 0.636 nan 8.380 nan 0.000 0.426 174 Y N -1.164 118.941 120.300 -0.324 0.000 2.286 174 Y HA 0.192 4.745 4.550 0.004 0.000 0.293 174 Y C 1.992 177.865 175.900 -0.046 0.000 1.124 174 Y CA 0.489 58.272 58.100 -0.528 0.000 1.178 174 Y CB -0.534 37.320 38.460 -1.009 0.000 1.010 174 Y HN -0.061 nan 8.280 nan 0.000 0.536 175 L N 0.280 121.256 121.223 -0.412 0.000 2.046 175 L HA -0.166 4.176 4.340 0.004 0.000 0.208 175 L C 2.482 179.373 176.870 0.035 0.000 1.077 175 L CA 1.008 55.776 54.840 -0.119 0.000 0.747 175 L CB -0.502 41.357 42.059 -0.333 0.000 0.896 175 L HN 0.219 nan 8.230 nan 0.000 0.432 176 V N -0.122 119.777 119.914 -0.024 0.000 2.427 176 V HA -0.261 3.861 4.120 0.004 0.000 0.248 176 V C 2.714 178.872 176.094 0.107 0.000 1.051 176 V CA 1.678 63.989 62.300 0.017 0.000 1.048 176 V CB -0.821 30.992 31.823 -0.016 0.000 0.666 176 V HN 0.473 nan 8.190 nan 0.000 0.456 177 A N -0.346 122.582 122.820 0.180 0.000 1.902 177 A HA -0.198 4.125 4.320 0.004 0.000 0.217 177 A C 2.213 179.973 177.584 0.293 0.000 1.181 177 A CA 1.661 53.860 52.037 0.271 0.000 0.623 177 A CB -0.386 18.860 19.000 0.409 0.000 0.818 177 A HN 0.515 nan 8.150 nan 0.000 0.443 178 E N -0.115 120.280 120.200 0.325 0.000 2.106 178 E HA -0.104 4.249 4.350 0.004 0.000 0.192 178 E C 1.994 178.735 176.600 0.235 0.000 0.984 178 E CA 0.942 57.541 56.400 0.331 0.000 0.806 178 E CB -0.377 29.606 29.700 0.471 0.000 0.750 178 E HN 0.734 nan 8.360 nan 0.000 0.458 179 I N 0.847 121.534 120.570 0.195 0.000 2.252 179 I HA -0.246 3.926 4.170 0.004 0.000 0.245 179 I C 2.380 178.531 176.117 0.057 0.000 1.102 179 I CA 0.826 62.202 61.300 0.126 0.000 1.385 179 I CB -0.190 37.872 38.000 0.104 0.000 1.064 179 I HN 0.035 nan 8.210 nan 0.000 0.414 180 L N -0.728 120.550 121.223 0.092 0.000 2.141 180 L HA -0.223 4.120 4.340 0.004 0.000 0.209 180 L C 2.628 179.542 176.870 0.074 0.000 1.094 180 L CA 1.139 56.023 54.840 0.073 0.000 0.763 180 L CB -0.676 41.430 42.059 0.079 0.000 0.908 180 L HN 0.274 nan 8.230 nan 0.000 0.437 181 Y N 0.869 121.173 120.300 0.007 0.000 2.200 181 Y HA -0.154 4.398 4.550 0.004 0.000 0.290 181 Y C 2.769 178.557 175.900 -0.186 0.000 1.137 181 Y CA 1.294 59.387 58.100 -0.012 0.000 1.163 181 Y CB -0.072 38.409 38.460 0.035 0.000 0.988 181 Y HN -0.051 nan 8.280 nan 0.000 0.518 182 R N 0.300 120.548 120.500 -0.420 0.000 2.096 182 R HA -0.078 4.264 4.340 0.004 0.000 0.235 182 R C 2.285 177.903 176.300 -1.135 0.000 1.127 182 R CA 1.231 56.729 56.100 -1.003 0.000 0.968 182 R CB -1.108 28.410 30.300 -1.304 0.000 0.861 182 R HN 0.457 nan 8.270 nan 0.000 0.440 183 A N 0.870 123.298 122.820 -0.653 0.000 2.208 183 A HA -0.012 4.311 4.320 0.004 0.000 0.209 183 A C 0.407 177.918 177.584 -0.122 0.000 1.161 183 A CA 0.238 52.135 52.037 -0.233 0.000 0.782 183 A CB -0.062 18.983 19.000 0.074 0.000 0.816 183 A HN 0.313 nan 8.150 nan 0.000 0.477 184 K N -1.110 119.168 120.400 -0.203 0.000 3.125 184 K HA -0.154 4.168 4.320 0.004 0.000 0.268 184 K C -0.874 175.729 176.600 0.005 0.000 1.078 184 K CA 0.871 57.089 56.287 -0.115 0.000 0.775 184 K CB -1.848 30.584 32.500 -0.113 0.000 1.253 184 K HN 0.599 nan 8.250 nan 0.000 0.486 185 I N 0.680 121.269 120.570 0.032 0.000 2.404 185 I HA 0.139 4.312 4.170 0.004 0.000 0.293 185 I C 0.548 176.698 176.117 0.054 0.000 0.992 185 I CA -1.001 60.329 61.300 0.050 0.000 1.149 185 I CB 1.352 39.376 38.000 0.040 0.000 1.315 185 I HN 0.035 nan 8.210 nan 0.000 0.446 186 D N 8.164 128.587 120.400 0.039 0.000 2.458 186 D HA 0.046 4.688 4.640 0.004 0.000 0.243 186 D C -1.757 174.401 176.300 -0.238 0.000 1.146 186 D CA -1.384 52.558 54.000 -0.097 0.000 0.877 186 D CB 1.801 42.573 40.800 -0.046 0.000 1.176 186 D HN 0.219 nan 8.370 nan 0.000 0.461 187 P HA -0.119 nan 4.420 nan 0.000 0.216 187 P C 0.545 177.591 177.300 -0.424 0.000 1.150 187 P CA 1.319 64.135 63.100 -0.473 0.000 0.837 187 P CB 0.107 31.368 31.700 -0.731 0.000 0.786 188 H N -1.325 117.501 119.070 -0.406 0.000 2.491 188 H HA 0.012 4.571 4.556 0.004 0.000 0.290 188 H C 0.910 176.153 175.328 -0.141 0.000 1.050 188 H CA 0.542 56.446 56.048 -0.240 0.000 1.309 188 H CB -0.582 29.046 29.762 -0.224 0.000 1.392 188 H HN 0.071 nan 8.280 nan 0.000 0.554 189 K N 1.523 121.911 120.400 -0.021 0.000 2.453 189 K HA -0.025 4.298 4.320 0.004 0.000 0.280 189 K C -0.711 175.890 176.600 0.002 0.000 1.045 189 K CA -0.364 55.923 56.287 -0.000 0.000 1.059 189 K CB 0.132 32.633 32.500 0.001 0.000 0.901 189 K HN 0.003 nan 8.250 nan 0.000 0.475 190 L N 4.453 125.686 121.223 0.018 0.000 2.456 190 L HA 0.060 4.402 4.340 0.004 0.000 0.272 190 L C 1.763 178.656 176.870 0.038 0.000 1.189 190 L CA 0.766 55.623 54.840 0.027 0.000 0.846 190 L CB 0.631 42.709 42.059 0.031 0.000 1.111 190 L HN 0.937 nan 8.230 nan 0.000 0.475 191 G N 1.039 109.874 108.800 0.058 0.000 2.450 191 G HA2 -0.243 3.720 3.960 0.004 0.000 0.220 191 G HA3 -0.243 3.720 3.960 0.004 0.000 0.220 191 G C 1.365 176.302 174.900 0.062 0.000 1.130 191 G CA 0.990 46.135 45.100 0.075 0.000 0.760 191 G HN 0.744 nan 8.290 nan 0.000 0.557 192 S N 0.628 116.360 115.700 0.053 0.000 2.507 192 S HA -0.022 4.450 4.470 0.004 0.000 0.235 192 S C 1.682 176.294 174.600 0.021 0.000 0.988 192 S CA 0.929 59.144 58.200 0.026 0.000 0.944 192 S CB -0.096 63.113 63.200 0.014 0.000 0.762 192 S HN 0.305 nan 8.310 nan 0.000 0.526 193 N N 0.836 119.552 118.700 0.026 0.000 2.236 193 N HA 0.330 5.073 4.740 0.004 0.000 0.196 193 N C -0.267 175.259 175.510 0.027 0.000 1.114 193 N CA 0.015 53.078 53.050 0.023 0.000 0.859 193 N CB 0.064 38.564 38.487 0.022 0.000 0.982 193 N HN 0.435 nan 8.380 nan 0.000 0.493 194 L N 1.582 122.825 121.223 0.033 0.000 2.380 194 L HA 0.141 4.484 4.340 0.004 0.000 0.273 194 L C 1.167 178.059 176.870 0.036 0.000 1.138 194 L CA -0.298 54.566 54.840 0.039 0.000 0.832 194 L CB 0.615 42.704 42.059 0.050 0.000 1.124 194 L HN 0.086 nan 8.230 nan 0.000 0.454 195 T N -2.187 112.390 114.554 0.038 0.000 2.828 195 T HA 0.068 4.420 4.350 0.004 0.000 0.290 195 T C 0.778 175.501 174.700 0.039 0.000 1.019 195 T CA -0.811 61.309 62.100 0.033 0.000 1.031 195 T CB 0.998 69.886 68.868 0.032 0.000 1.001 195 T HN 0.525 nan 8.240 nan 0.000 0.531 196 D N -0.193 120.226 120.400 0.032 0.000 2.219 196 D HA -0.104 4.538 4.640 0.004 0.000 0.205 196 D C 1.954 178.282 176.300 0.047 0.000 0.970 196 D CA 0.720 54.742 54.000 0.035 0.000 0.851 196 D CB 0.016 40.831 40.800 0.024 0.000 0.943 196 D HN 0.484 nan 8.370 nan 0.000 0.488 197 Q N 1.041 120.868 119.800 0.044 0.000 2.083 197 Q HA -0.110 4.232 4.340 0.004 0.000 0.198 197 Q C 1.801 177.843 176.000 0.069 0.000 0.969 197 Q CA 1.055 56.887 55.803 0.048 0.000 0.838 197 Q CB 0.073 28.833 28.738 0.037 0.000 0.900 197 Q HN 0.449 nan 8.270 nan 0.000 0.436 198 E N -0.068 120.174 120.200 0.071 0.000 2.106 198 E HA -0.128 4.225 4.350 0.004 0.000 0.192 198 E C 2.042 178.713 176.600 0.119 0.000 0.984 198 E CA 0.582 57.036 56.400 0.091 0.000 0.806 198 E CB 0.059 29.804 29.700 0.075 0.000 0.750 198 E HN 0.269 nan 8.360 nan 0.000 0.458 199 I N 2.135 122.767 120.570 0.104 0.000 2.127 199 I HA -0.281 3.892 4.170 0.004 0.000 0.241 199 I C 2.597 178.819 176.117 0.175 0.000 1.075 199 I CA 1.684 63.057 61.300 0.121 0.000 1.334 199 I CB -1.392 36.656 38.000 0.079 0.000 1.040 199 I HN 0.252 nan 8.210 nan 0.000 0.405 200 E N 0.884 121.177 120.200 0.154 0.000 2.204 200 E HA -0.261 4.091 4.350 0.004 0.000 0.195 200 E C 1.835 178.567 176.600 0.220 0.000 0.990 200 E CA 1.575 58.097 56.400 0.203 0.000 0.821 200 E CB -0.507 29.273 29.700 0.134 0.000 0.750 200 E HN 0.452 nan 8.360 nan 0.000 0.477 201 N N 0.612 119.421 118.700 0.183 0.000 2.171 201 N HA -0.139 4.603 4.740 0.004 0.000 0.184 201 N C 1.781 177.491 175.510 0.333 0.000 1.021 201 N CA 0.791 53.965 53.050 0.207 0.000 0.854 201 N CB -0.122 38.486 38.487 0.202 0.000 0.994 201 N HN 0.217 nan 8.380 nan 0.000 0.426 202 L N 0.286 121.693 121.223 0.307 0.000 2.017 202 L HA -0.080 4.263 4.340 0.004 0.000 0.208 202 L C 2.056 179.126 176.870 0.333 0.000 1.073 202 L CA 1.633 56.662 54.840 0.315 0.000 0.745 202 L CB -1.050 41.144 42.059 0.224 0.000 0.894 202 L HN 0.453 nan 8.230 nan 0.000 0.432 203 W N -1.013 120.346 121.300 0.099 0.000 2.338 203 W HA -0.361 4.301 4.660 0.002 0.000 0.304 203 W C 2.455 178.968 176.519 -0.009 0.000 1.212 203 W CA 1.518 58.893 57.345 0.050 0.000 1.264 203 W CB -0.429 29.067 29.460 0.059 0.000 1.142 203 W HN 0.392 nan 8.180 nan 0.000 0.512 204 Y N -0.194 119.993 120.300 -0.188 0.000 2.128 204 Y HA -0.292 4.259 4.550 0.003 0.000 0.284 204 Y C 2.089 177.694 175.900 -0.490 0.000 1.154 204 Y CA 2.587 60.388 58.100 -0.498 0.000 1.149 204 Y CB -1.311 36.821 38.460 -0.547 0.000 0.976 204 Y HN -0.051 nan 8.280 nan 0.000 0.505 205 W N -0.045 121.180 121.300 -0.126 0.000 2.467 205 W HA -0.080 4.585 4.660 0.008 0.000 0.275 205 W C 2.275 178.699 176.519 -0.158 0.000 1.239 205 W CA 0.832 58.089 57.345 -0.146 0.000 1.266 205 W CB -0.241 29.222 29.460 0.005 0.000 1.112 205 W HN 0.041 nan 8.180 nan 0.000 0.576 206 I N 0.670 121.237 120.570 -0.005 0.000 2.179 206 I HA -0.333 3.839 4.170 0.004 0.000 0.242 206 I C 2.245 178.221 176.117 -0.235 0.000 1.088 206 I CA 1.498 62.729 61.300 -0.115 0.000 1.357 206 I CB -0.477 37.443 38.000 -0.132 0.000 1.051 206 I HN -0.058 nan 8.210 nan 0.000 0.409 207 K N -0.166 119.875 120.400 -0.598 0.000 2.026 207 K HA -0.233 4.090 4.320 0.004 0.000 0.208 207 K C 2.222 178.586 176.600 -0.393 0.000 1.048 207 K CA 1.726 57.499 56.287 -0.856 0.000 0.929 207 K CB -0.432 31.183 32.500 -1.475 0.000 0.713 207 K HN 0.243 nan 8.250 nan 0.000 0.439 208 Y N 2.276 122.255 120.300 -0.534 0.000 2.097 208 Y HA -0.260 4.292 4.550 0.004 0.000 0.282 208 Y C 2.283 178.192 175.900 0.016 0.000 1.152 208 Y CA 1.581 59.493 58.100 -0.313 0.000 1.136 208 Y CB 0.167 38.375 38.460 -0.419 0.000 0.975 208 Y HN 0.042 nan 8.280 nan 0.000 0.498 209 E N -0.542 119.873 120.200 0.358 0.000 2.072 209 E HA -0.157 4.196 4.350 0.004 0.000 0.191 209 E C 2.293 179.065 176.600 0.285 0.000 0.985 209 E CA 1.855 58.508 56.400 0.421 0.000 0.801 209 E CB -0.760 29.198 29.700 0.430 0.000 0.750 209 E HN 0.686 nan 8.360 nan 0.000 0.452 210 T N -0.425 114.214 114.554 0.143 0.000 2.777 210 T HA -0.133 4.219 4.350 0.004 0.000 0.266 210 T C 1.989 176.772 174.700 0.137 0.000 1.040 210 T CA 1.506 63.669 62.100 0.105 0.000 1.141 210 T CB -0.090 68.832 68.868 0.089 0.000 0.868 210 T HN 0.053 nan 8.240 nan 0.000 0.444 211 K N 0.425 120.907 120.400 0.137 0.000 2.097 211 K HA 0.029 4.351 4.320 0.004 0.000 0.205 211 K C 2.282 178.960 176.600 0.130 0.000 1.050 211 K CA 0.954 57.331 56.287 0.152 0.000 0.938 211 K CB -0.328 32.222 32.500 0.083 0.000 0.718 211 K HN 0.305 nan 8.250 nan 0.000 0.442 212 L N 0.833 122.100 121.223 0.074 0.000 2.056 212 L HA -0.040 4.303 4.340 0.004 0.000 0.207 212 L C 2.165 179.171 176.870 0.226 0.000 1.078 212 L CA 1.981 56.889 54.840 0.114 0.000 0.749 212 L CB -0.617 41.531 42.059 0.148 0.000 0.901 212 L HN 0.206 nan 8.230 nan 0.000 0.433 213 A N -1.204 121.753 122.820 0.228 0.000 1.902 213 A HA -0.286 4.036 4.320 0.004 0.000 0.217 213 A C 2.308 179.929 177.584 0.061 0.000 1.181 213 A CA 1.826 53.850 52.037 -0.020 0.000 0.623 213 A CB -1.261 17.619 19.000 -0.201 0.000 0.818 213 A HN 0.643 nan 8.150 nan 0.000 0.443 214 Y N 1.322 121.624 120.300 0.004 0.000 2.181 214 Y HA -0.192 4.360 4.550 0.003 0.000 0.288 214 Y C 1.470 177.385 175.900 0.024 0.000 1.146 214 Y CA 1.987 60.101 58.100 0.022 0.000 1.164 214 Y CB -0.207 38.285 38.460 0.053 0.000 0.982 214 Y HN 0.347 nan 8.280 nan 0.000 0.515 215 D N -0.224 120.158 120.400 -0.031 0.000 2.348 215 D HA -0.039 4.603 4.640 0.004 0.000 0.216 215 D C 0.785 177.005 176.300 -0.133 0.000 0.970 215 D CA 0.645 54.563 54.000 -0.137 0.000 0.889 215 D CB -0.178 40.605 40.800 -0.028 0.000 0.912 215 D HN 0.163 nan 8.370 nan 0.000 0.524 216 S N 0.604 116.249 115.700 -0.092 0.000 2.584 216 S HA 0.120 4.592 4.470 0.004 0.000 0.270 216 S C 1.231 175.718 174.600 -0.188 0.000 1.346 216 S CA -0.358 57.762 58.200 -0.133 0.000 1.018 216 S CB 0.970 64.124 63.200 -0.078 0.000 0.899 216 S HN 0.178 nan 8.310 nan 0.000 0.542 217 N N 0.614 119.123 118.700 -0.319 0.000 2.227 217 N HA 0.051 4.793 4.740 0.004 0.000 0.196 217 N C -0.555 174.854 175.510 -0.168 0.000 1.142 217 N CA 0.344 53.249 53.050 -0.241 0.000 0.887 217 N CB 0.379 38.749 38.487 -0.195 0.000 1.022 217 N HN 0.787 nan 8.380 nan 0.000 0.500 218 H N -2.040 117.031 119.070 0.002 0.000 2.927 218 H HA 0.354 4.913 4.556 0.005 0.000 0.213 218 H C 0.522 175.829 175.328 -0.035 0.000 1.363 218 H CA -0.453 55.592 56.048 -0.006 0.000 1.369 218 H CB -0.819 28.940 29.762 -0.005 0.000 2.040 218 H HN -0.114 nan 8.280 nan 0.000 0.544 219 I N 0.594 121.173 120.570 0.014 0.000 2.546 219 I HA 0.063 4.236 4.170 0.004 0.000 0.255 219 I C 1.847 177.905 176.117 -0.098 0.000 1.163 219 I CA 1.586 62.852 61.300 -0.058 0.000 1.457 219 I CB 0.063 37.991 38.000 -0.119 0.000 1.092 219 I HN 0.875 nan 8.210 nan 0.000 0.434 220 G N -0.428 108.311 108.800 -0.102 0.000 2.205 220 G HA2 -0.250 3.713 3.960 0.004 0.000 0.180 220 G HA3 -0.250 3.713 3.960 0.004 0.000 0.180 220 G C 0.355 174.996 174.900 -0.431 0.000 1.004 220 G CA -0.415 44.517 45.100 -0.281 0.000 0.670 220 G HN 0.347 nan 8.290 nan 0.000 0.496 221 Y N 0.572 120.950 120.300 0.129 0.000 2.555 221 Y HA 0.543 5.095 4.550 0.004 0.000 0.259 221 Y C 1.599 177.607 175.900 0.180 0.000 1.179 221 Y CA 0.428 58.625 58.100 0.162 0.000 1.230 221 Y CB 0.451 39.033 38.460 0.203 0.000 1.146 221 Y HN 0.401 nan 8.280 nan 0.000 0.526 222 M N -2.556 117.183 119.600 0.231 0.000 4.568 222 M HA 0.324 4.807 4.480 0.004 0.000 0.533 222 M C -0.616 175.786 176.300 0.170 0.000 2.143 222 M CA -0.027 55.410 55.300 0.229 0.000 0.483 222 M CB 0.159 32.923 32.600 0.273 0.000 1.438 222 M HN -0.069 nan 8.290 nan 0.000 0.591 223 V N 1.609 121.602 119.914 0.132 0.000 2.594 223 V HA -0.186 3.937 4.120 0.004 0.000 0.253 223 V C 1.600 177.791 176.094 0.161 0.000 1.069 223 V CA 2.476 64.848 62.300 0.119 0.000 1.082 223 V CB -0.433 31.440 31.823 0.083 0.000 0.680 223 V HN 0.884 nan 8.190 nan 0.000 0.469 224 N N -0.568 118.235 118.700 0.172 0.000 2.573 224 N HA 0.029 4.771 4.740 0.004 0.000 0.187 224 N C 0.943 176.624 175.510 0.285 0.000 1.107 224 N CA 0.712 53.907 53.050 0.241 0.000 0.918 224 N CB 0.036 38.553 38.487 0.051 0.000 0.966 224 N HN 0.439 nan 8.380 nan 0.000 0.448 225 L N -0.523 120.834 121.223 0.223 0.000 3.229 225 L HA 0.194 4.537 4.340 0.004 0.000 0.286 225 L C 1.188 178.158 176.870 0.167 0.000 1.239 225 L CA -0.008 54.959 54.840 0.212 0.000 1.035 225 L CB 0.505 42.702 42.059 0.228 0.000 1.408 225 L HN 0.028 nan 8.230 nan 0.000 0.593 226 E N 0.613 120.905 120.200 0.153 0.000 2.153 226 E HA -0.178 4.174 4.350 0.004 0.000 0.194 226 E C 1.427 178.092 176.600 0.109 0.000 0.988 226 E CA 0.998 57.475 56.400 0.128 0.000 0.811 226 E CB 0.215 29.993 29.700 0.129 0.000 0.746 226 E HN 0.484 nan 8.360 nan 0.000 0.466 227 N N 0.677 119.437 118.700 0.099 0.000 2.142 227 N HA -0.139 4.604 4.740 0.004 0.000 0.186 227 N C 1.578 177.141 175.510 0.089 0.000 1.023 227 N CA 0.876 53.971 53.050 0.076 0.000 0.852 227 N CB -0.060 38.457 38.487 0.050 0.000 0.998 227 N HN 0.162 nan 8.380 nan 0.000 0.424 228 E N 0.834 121.104 120.200 0.115 0.000 2.150 228 E HA -0.000 4.352 4.350 0.004 0.000 0.193 228 E C 1.975 178.646 176.600 0.119 0.000 0.985 228 E CA 0.372 56.862 56.400 0.149 0.000 0.814 228 E CB -0.407 29.409 29.700 0.192 0.000 0.752 228 E HN 0.195 nan 8.360 nan 0.000 0.466 229 S N 1.254 117.011 115.700 0.096 0.000 2.374 229 S HA -0.150 4.322 4.470 0.004 0.000 0.227 229 S C 2.026 176.634 174.600 0.012 0.000 1.037 229 S CA 1.630 59.857 58.200 0.046 0.000 1.024 229 S CB -0.247 62.975 63.200 0.037 0.000 0.861 229 S HN 0.423 nan 8.310 nan 0.000 0.456 230 S N 0.519 116.237 115.700 0.030 0.000 2.603 230 S HA 0.189 4.662 4.470 0.004 0.000 0.220 230 S C 1.021 175.630 174.600 0.016 0.000 0.967 230 S CA 0.125 58.334 58.200 0.016 0.000 0.920 230 S CB -0.103 63.118 63.200 0.035 0.000 0.773 230 S HN 0.393 nan 8.310 nan 0.000 0.529 231 K N 0.461 120.881 120.400 0.032 0.000 2.373 231 K HA 0.465 4.788 4.320 0.004 0.000 0.202 231 K C -0.271 176.333 176.600 0.006 0.000 1.025 231 K CA -0.059 56.246 56.287 0.029 0.000 1.115 231 K CB 0.491 33.030 32.500 0.064 0.000 0.858 231 K HN 0.429 nan 8.250 nan 0.000 0.525 232 I N -0.457 120.109 120.570 -0.008 0.000 2.828 232 I HA 0.354 4.527 4.170 0.004 0.000 0.302 232 I C 0.110 176.193 176.117 -0.056 0.000 1.101 232 I CA -0.818 60.460 61.300 -0.036 0.000 1.031 232 I CB 1.761 39.745 38.000 -0.027 0.000 1.231 232 I HN 0.051 nan 8.210 nan 0.000 0.427 233 G N 4.789 113.552 108.800 -0.062 0.000 2.489 233 G HA2 0.471 4.434 3.960 0.004 0.000 0.271 233 G HA3 0.471 4.434 3.960 0.004 0.000 0.271 233 G C -0.721 174.123 174.900 -0.094 0.000 1.427 233 G CA -0.456 44.602 45.100 -0.069 0.000 1.057 233 G HN 0.520 nan 8.290 nan 0.000 0.532 234 R N -0.295 120.159 120.500 -0.075 0.000 2.604 234 R HA 0.316 4.658 4.340 0.004 0.000 0.281 234 R C -0.721 175.607 176.300 0.047 0.000 1.020 234 R CA -0.988 55.084 56.100 -0.047 0.000 0.899 234 R CB 1.908 32.124 30.300 -0.140 0.000 1.205 234 R HN 0.369 nan 8.270 nan 0.000 0.450 235 K N 1.391 121.849 120.400 0.096 0.000 2.355 235 K HA 0.046 4.368 4.320 0.004 0.000 0.270 235 K C 0.487 176.897 176.600 -0.316 0.000 1.003 235 K CA -0.297 55.829 56.287 -0.269 0.000 0.957 235 K CB 0.536 32.609 32.500 -0.712 0.000 0.939 235 K HN 0.366 nan 8.250 nan 0.000 0.482 236 N N 2.719 121.234 118.700 -0.308 0.000 3.050 236 N HA 0.008 4.750 4.740 0.004 0.000 0.289 236 N C -1.157 174.218 175.510 -0.226 0.000 1.209 236 N CA 0.034 52.977 53.050 -0.177 0.000 1.154 236 N CB -0.494 37.940 38.487 -0.088 0.000 1.444 236 N HN 0.254 nan 8.380 nan 0.000 0.529 237 Y N 0.972 121.203 120.300 -0.114 0.000 2.326 237 Y HA 0.152 4.706 4.550 0.005 0.000 0.333 237 Y C 0.904 176.684 175.900 -0.200 0.000 1.240 237 Y CA -0.117 57.819 58.100 -0.273 0.000 1.365 237 Y CB 0.447 38.616 38.460 -0.486 0.000 1.289 237 Y HN 0.365 nan 8.280 nan 0.000 0.548 238 H N 0.536 119.650 119.070 0.073 0.000 2.496 238 H HA -0.128 4.430 4.556 0.003 0.000 0.323 238 H C -2.091 173.178 175.328 -0.098 0.000 1.054 238 H CA 0.346 56.363 56.048 -0.052 0.000 1.095 238 H CB -1.018 28.658 29.762 -0.143 0.000 1.595 238 H HN 0.566 nan 8.280 nan 0.000 0.388 239 P HA -0.173 nan 4.420 nan 0.000 0.217 239 P C 1.033 178.275 177.300 -0.096 0.000 1.151 239 P CA 1.956 65.048 63.100 -0.012 0.000 0.849 239 P CB 0.145 31.856 31.700 0.017 0.000 0.787 240 N N -1.527 117.111 118.700 -0.105 0.000 2.467 240 N HA 0.016 4.759 4.740 0.004 0.000 0.184 240 N C -0.026 175.250 175.510 -0.390 0.000 1.106 240 N CA -0.061 52.898 53.050 -0.152 0.000 0.892 240 N CB -0.009 38.460 38.487 -0.030 0.000 0.969 240 N HN 0.090 nan 8.380 nan 0.000 0.454 241 I N 1.577 121.864 120.570 -0.472 0.000 2.359 241 I HA 0.153 4.326 4.170 0.004 0.000 0.294 241 I C -0.272 175.465 176.117 -0.633 0.000 0.987 241 I CA -0.433 60.599 61.300 -0.446 0.000 1.225 241 I CB 0.826 38.615 38.000 -0.352 0.000 1.366 241 I HN 0.121 nan 8.210 nan 0.000 0.466 242 H N 5.812 124.881 119.070 -0.001 0.000 2.887 242 H HA 0.368 4.925 4.556 0.002 0.000 0.300 242 H C -2.341 172.973 175.328 -0.025 0.000 1.038 242 H CA -1.777 54.261 56.048 -0.017 0.000 1.352 242 H CB 1.156 30.934 29.762 0.026 0.000 1.473 242 H HN 0.251 nan 8.280 nan 0.000 0.503 243 P HA -0.010 nan 4.420 nan 0.000 0.271 243 P C 1.366 178.697 177.300 0.053 0.000 1.216 243 P CA -0.043 62.867 63.100 -0.315 0.000 0.771 243 P CB 1.154 32.494 31.700 -0.600 0.000 0.864 244 T N -0.557 114.133 114.554 0.226 0.000 2.812 244 T HA -0.084 4.268 4.350 0.004 0.000 0.264 244 T C 0.689 175.455 174.700 0.109 0.000 1.042 244 T CA 0.420 62.621 62.100 0.169 0.000 1.140 244 T CB -0.523 68.463 68.868 0.198 0.000 0.870 244 T HN 0.467 nan 8.240 nan 0.000 0.445 245 E N 2.748 123.019 120.200 0.118 0.000 2.398 245 E HA 0.070 4.422 4.350 0.004 0.000 0.263 245 E C 0.663 177.283 176.600 0.034 0.000 1.046 245 E CA -0.375 56.065 56.400 0.067 0.000 0.908 245 E CB 0.922 30.657 29.700 0.059 0.000 0.963 245 E HN 0.723 nan 8.360 nan 0.000 0.431 246 K N 0.536 120.950 120.400 0.024 0.000 2.400 246 K HA 0.092 4.414 4.320 0.004 0.000 0.194 246 K C 0.017 176.613 176.600 -0.007 0.000 1.033 246 K CA 0.216 56.509 56.287 0.009 0.000 1.021 246 K CB 0.396 32.903 32.500 0.012 0.000 0.808 246 K HN 0.361 nan 8.250 nan 0.000 0.505 247 E N 0.493 120.694 120.200 0.002 0.000 2.321 247 E HA 0.231 4.583 4.350 0.004 0.000 0.278 247 E C -1.757 174.856 176.600 0.023 0.000 0.902 247 E CA -0.880 55.513 56.400 -0.011 0.000 0.758 247 E CB 1.003 30.695 29.700 -0.014 0.000 1.213 247 E HN 0.120 nan 8.360 nan 0.000 0.426 248 F N 2.831 122.715 119.950 -0.110 0.000 2.602 248 F HA 0.283 4.812 4.527 0.003 0.000 0.367 248 F C -0.204 175.471 175.800 -0.208 0.000 1.126 248 F CA 0.962 58.887 58.000 -0.125 0.000 1.321 248 F CB 0.547 39.457 39.000 -0.150 0.000 1.094 248 F HN 0.342 nan 8.300 nan 0.000 0.594 249 D N 4.950 124.975 120.400 -0.624 0.000 2.857 249 D HA 0.208 4.851 4.640 0.004 0.000 0.227 249 D C -1.165 174.839 176.300 -0.493 0.000 1.192 249 D CA -0.241 53.506 54.000 -0.422 0.000 0.857 249 D CB 1.352 42.035 40.800 -0.195 0.000 1.645 249 D HN 0.133 nan 8.370 nan 0.000 0.482 250 F N 2.146 122.073 119.950 -0.038 0.000 2.466 250 F HA 0.098 4.628 4.527 0.005 0.000 0.363 250 F C 1.472 177.236 175.800 -0.062 0.000 1.109 250 F CA -0.529 57.482 58.000 0.019 0.000 1.161 250 F CB 0.491 39.574 39.000 0.138 0.000 1.117 250 F HN 0.239 nan 8.300 nan 0.000 0.539 251 L N 3.332 124.599 121.223 0.073 0.000 2.209 251 L HA 0.023 4.365 4.340 0.004 0.000 0.207 251 L C 1.791 178.513 176.870 -0.247 0.000 1.094 251 L CA 1.085 55.866 54.840 -0.098 0.000 0.790 251 L CB -0.354 41.643 42.059 -0.103 0.000 0.932 251 L HN 0.578 nan 8.230 nan 0.000 0.447 252 V N -2.901 116.925 119.914 -0.146 0.000 3.305 252 V HA 0.153 4.275 4.120 0.004 0.000 0.247 252 V C 0.143 176.184 176.094 -0.088 0.000 1.426 252 V CA -0.529 61.669 62.300 -0.170 0.000 1.162 252 V CB -0.005 31.689 31.823 -0.215 0.000 0.961 252 V HN 0.222 nan 8.190 nan 0.000 0.449 253 Y N 3.140 123.358 120.300 -0.135 0.000 2.745 253 Y HA 0.253 4.806 4.550 0.005 0.000 0.335 253 Y C 1.121 176.537 175.900 -0.807 0.000 1.212 253 Y CA 1.176 59.020 58.100 -0.427 0.000 1.535 253 Y CB -0.104 38.171 38.460 -0.309 0.000 1.220 253 Y HN 0.470 nan 8.280 nan 0.000 0.531 254 R N 2.022 121.228 120.500 -2.157 0.000 3.651 254 R HA -0.193 4.149 4.340 0.004 0.000 0.292 254 R C -1.092 174.797 176.300 -0.685 0.000 1.161 254 R CA 0.870 56.041 56.100 -1.550 0.000 0.787 254 R CB -0.943 28.647 30.300 -1.183 0.000 1.249 254 R HN 0.481 nan 8.270 nan 0.000 0.476 255 K N -0.289 119.801 120.400 -0.517 0.000 2.208 255 K HA 0.247 4.570 4.320 0.004 0.000 0.247 255 K C 0.586 177.118 176.600 -0.113 0.000 0.953 255 K CA -0.846 55.309 56.287 -0.219 0.000 0.837 255 K CB 1.551 33.957 32.500 -0.157 0.000 1.131 255 K HN -0.206 nan 8.250 nan 0.000 0.431 256 K N 1.045 121.401 120.400 -0.073 0.000 2.186 256 K HA -0.010 4.313 4.320 0.004 0.000 0.202 256 K C -0.029 176.544 176.600 -0.045 0.000 1.052 256 K CA 1.221 57.485 56.287 -0.040 0.000 0.965 256 K CB 0.282 32.761 32.500 -0.034 0.000 0.746 256 K HN 0.638 nan 8.250 nan 0.000 0.457 257 K N 0.139 120.504 120.400 -0.059 0.000 2.568 257 K HA 0.208 4.530 4.320 0.004 0.000 0.273 257 K C -1.407 175.144 176.600 -0.083 0.000 0.951 257 K CA -1.010 55.239 56.287 -0.062 0.000 0.854 257 K CB 1.326 33.801 32.500 -0.043 0.000 1.424 257 K HN -0.144 nan 8.250 nan 0.000 0.427 258 D N 0.983 121.325 120.400 -0.097 0.000 2.384 258 D HA 0.096 4.739 4.640 0.004 0.000 0.244 258 D C -1.579 174.692 176.300 -0.048 0.000 1.251 258 D CA -1.592 52.325 54.000 -0.138 0.000 0.961 258 D CB -0.063 40.648 40.800 -0.148 0.000 1.116 258 D HN 0.290 nan 8.370 nan 0.000 0.484 259 P HA -0.094 nan 4.420 nan 0.000 0.222 259 P C 0.180 177.494 177.300 0.024 0.000 1.142 259 P CA 1.048 64.155 63.100 0.012 0.000 0.788 259 P CB 0.052 31.774 31.700 0.037 0.000 0.767 260 N N -1.870 116.852 118.700 0.037 0.000 2.238 260 N HA 0.155 4.897 4.740 0.004 0.000 0.222 260 N C 1.169 176.689 175.510 0.017 0.000 1.133 260 N CA 0.765 53.834 53.050 0.031 0.000 0.854 260 N CB 0.467 38.982 38.487 0.046 0.000 1.041 260 N HN 0.109 nan 8.380 nan 0.000 0.510 261 G N 1.017 109.820 108.800 0.005 0.000 2.176 261 G HA2 -0.279 3.684 3.960 0.004 0.000 0.253 261 G HA3 -0.279 3.684 3.960 0.004 0.000 0.253 261 G C -0.169 174.725 174.900 -0.011 0.000 0.979 261 G CA -0.285 44.812 45.100 -0.005 0.000 0.641 261 G HN 0.415 nan 8.290 nan 0.000 0.530 262 N N 0.539 119.237 118.700 -0.004 0.000 2.520 262 N HA 0.451 5.194 4.740 0.004 0.000 0.273 262 N C 0.256 175.740 175.510 -0.042 0.000 1.155 262 N CA -0.161 52.881 53.050 -0.014 0.000 0.967 262 N CB 0.791 39.287 38.487 0.015 0.000 1.092 262 N HN 0.378 nan 8.380 nan 0.000 0.457 263 K N 1.420 121.783 120.400 -0.062 0.000 2.484 263 K HA 0.073 4.395 4.320 0.004 0.000 0.280 263 K C -1.142 175.385 176.600 -0.122 0.000 1.013 263 K CA 0.002 56.239 56.287 -0.083 0.000 1.029 263 K CB 0.313 32.758 32.500 -0.091 0.000 0.902 263 K HN 0.234 nan 8.250 nan 0.000 0.481 264 V N 7.021 126.875 119.914 -0.099 0.000 2.370 264 V HA 0.329 4.452 4.120 0.004 0.000 0.283 264 V C 0.187 176.228 176.094 -0.088 0.000 1.023 264 V CA -0.709 61.532 62.300 -0.098 0.000 0.857 264 V CB 1.032 32.835 31.823 -0.032 0.000 0.985 264 V HN 0.698 nan 8.190 nan 0.000 0.443 265 I N 3.865 124.312 120.570 -0.205 0.000 2.396 265 I HA 0.506 4.679 4.170 0.004 0.000 0.292 265 I C 0.656 176.752 176.117 -0.034 0.000 0.999 265 I CA -0.318 60.889 61.300 -0.156 0.000 1.310 265 I CB 1.628 39.446 38.000 -0.303 0.000 1.404 265 I HN 0.666 nan 8.210 nan 0.000 0.496 266 A N 5.448 128.224 122.820 -0.074 0.000 2.736 266 A HA 0.295 4.617 4.320 0.004 0.000 0.335 266 A C -0.463 177.026 177.584 -0.159 0.000 1.446 266 A CA -0.504 51.337 52.037 -0.326 0.000 1.028 266 A CB -0.282 18.547 19.000 -0.285 0.000 1.154 266 A HN 0.609 nan 8.150 nan 0.000 0.507 267 D N 1.283 121.663 120.400 -0.033 0.000 2.264 267 D HA 0.284 4.927 4.640 0.004 0.000 0.249 267 D C -0.212 176.070 176.300 -0.031 0.000 1.070 267 D CA 0.052 54.094 54.000 0.071 0.000 0.912 267 D CB 1.023 41.999 40.800 0.293 0.000 1.193 267 D HN 0.167 nan 8.370 nan 0.000 0.427 268 K N 3.732 124.131 120.400 -0.002 0.000 2.360 268 K HA 0.291 4.614 4.320 0.004 0.000 0.235 268 K C 0.672 177.259 176.600 -0.022 0.000 1.077 268 K CA -0.263 56.009 56.287 -0.025 0.000 1.035 268 K CB 0.575 33.070 32.500 -0.010 0.000 1.623 268 K HN 0.435 nan 8.250 nan 0.000 0.462 269 I N 0.771 121.295 120.570 -0.076 0.000 2.556 269 I HA 0.066 4.238 4.170 0.004 0.000 0.251 269 I C 0.951 177.018 176.117 -0.083 0.000 1.105 269 I CA 0.396 61.627 61.300 -0.116 0.000 1.436 269 I CB 0.253 38.073 38.000 -0.300 0.000 1.139 269 I HN 0.266 nan 8.210 nan 0.000 0.438 270 I N 0.686 121.208 120.570 -0.080 0.000 2.677 270 I HA 0.425 4.597 4.170 0.004 0.000 0.305 270 I C 0.809 176.904 176.117 -0.037 0.000 0.988 270 I CA -0.216 61.049 61.300 -0.058 0.000 1.260 270 I CB 0.728 38.694 38.000 -0.058 0.000 1.410 270 I HN 0.305 nan 8.210 nan 0.000 0.523 271 G N 3.461 112.242 108.800 -0.032 0.000 2.877 271 G HA2 -0.058 3.904 3.960 0.004 0.000 0.279 271 G HA3 -0.058 3.904 3.960 0.004 0.000 0.279 271 G C -0.389 174.500 174.900 -0.017 0.000 1.431 271 G CA -0.168 44.917 45.100 -0.024 0.000 0.883 271 G HN 1.102 nan 8.290 nan 0.000 0.547 272 S N -1.550 114.141 115.700 -0.014 0.000 2.819 272 S HA 0.953 5.426 4.470 0.004 0.000 0.299 272 S C 1.650 176.245 174.600 -0.008 0.000 1.192 272 S CA 0.489 58.683 58.200 -0.009 0.000 0.847 272 S CB 1.150 64.344 63.200 -0.009 0.000 1.224 272 S HN 2.887 nan 8.310 nan 0.000 0.537 273 G N 1.779 110.576 108.800 -0.005 0.000 2.700 273 G HA2 -0.347 3.616 3.960 0.004 0.000 0.350 273 G HA3 -0.347 3.616 3.960 0.004 0.000 0.350 273 G C 0.250 175.149 174.900 -0.002 0.000 1.250 273 G CA 1.256 46.354 45.100 -0.004 0.000 0.978 273 G HN 0.903 nan 8.290 nan 0.000 0.551 274 K N 1.899 122.297 120.400 -0.004 0.000 2.493 274 K HA 0.293 4.615 4.320 0.004 0.000 0.207 274 K C 0.978 177.577 176.600 -0.003 0.000 1.033 274 K CA 0.773 57.060 56.287 0.001 0.000 1.161 274 K CB -0.067 32.434 32.500 0.002 0.000 0.873 274 K HN 0.628 nan 8.250 nan 0.000 0.491 275 N N -1.338 117.357 118.700 -0.009 0.000 2.238 275 N HA 0.065 4.807 4.740 0.004 0.000 0.235 275 N C -0.480 175.026 175.510 -0.007 0.000 1.209 275 N CA -0.559 52.484 53.050 -0.013 0.000 0.879 275 N CB 0.385 38.856 38.487 -0.027 0.000 1.136 275 N HN -0.207 nan 8.380 nan 0.000 0.517 276 K N 1.389 121.788 120.400 -0.002 0.000 2.416 276 K HA 0.156 4.479 4.320 0.004 0.000 0.283 276 K C -0.201 176.401 176.600 0.003 0.000 1.037 276 K CA -0.184 56.100 56.287 -0.004 0.000 0.995 276 K CB 0.417 32.915 32.500 -0.003 0.000 0.938 276 K HN 0.114 nan 8.250 nan 0.000 0.475 277 R N 1.944 122.443 120.500 -0.003 0.000 2.598 277 R HA 0.325 4.668 4.340 0.004 0.000 0.279 277 R C -0.437 175.854 176.300 -0.015 0.000 0.984 277 R CA -0.692 55.415 56.100 0.012 0.000 0.999 277 R CB 1.392 31.703 30.300 0.018 0.000 1.114 277 R HN 0.525 nan 8.270 nan 0.000 0.493 278 T N 1.638 116.185 114.554 -0.012 0.000 2.744 278 T HA 0.270 4.622 4.350 0.004 0.000 0.291 278 T C -0.175 174.441 174.700 -0.140 0.000 0.957 278 T CA -0.097 61.922 62.100 -0.135 0.000 1.002 278 T CB 0.813 69.544 68.868 -0.229 0.000 0.919 278 T HN 0.286 nan 8.240 nan 0.000 0.468 279 T N 4.255 118.708 114.554 -0.168 0.000 2.756 279 T HA 0.378 4.731 4.350 0.004 0.000 0.290 279 T C -0.700 173.988 174.700 -0.019 0.000 0.985 279 T CA -0.402 61.675 62.100 -0.038 0.000 0.955 279 T CB 0.092 68.918 68.868 -0.068 0.000 0.930 279 T HN 0.390 nan 8.240 nan 0.000 0.451 280 Y N 4.300 124.733 120.300 0.223 0.000 2.327 280 Y HA 0.549 5.101 4.550 0.004 0.000 0.336 280 Y C 0.173 176.283 175.900 0.350 0.000 1.035 280 Y CA -0.627 57.606 58.100 0.222 0.000 1.165 280 Y CB 0.878 39.394 38.460 0.093 0.000 1.181 280 Y HN 0.633 nan 8.280 nan 0.000 0.494 281 W N 1.147 122.541 121.300 0.157 0.000 3.137 281 W HA 0.810 5.473 4.660 0.004 0.000 0.324 281 W C -2.009 174.587 176.519 0.128 0.000 1.253 281 W CA -2.247 55.186 57.345 0.146 0.000 1.183 281 W CB 1.375 30.915 29.460 0.133 0.000 1.424 281 W HN 0.596 nan 8.180 nan 0.000 0.566 282 A N 3.453 126.339 122.820 0.109 0.000 2.316 282 A HA 0.594 4.916 4.320 0.004 0.000 0.324 282 A C -1.778 175.722 177.584 -0.141 0.000 1.375 282 A CA -1.527 50.458 52.037 -0.087 0.000 0.882 282 A CB 0.923 19.998 19.000 0.126 0.000 1.152 282 A HN 0.307 nan 8.150 nan 0.000 0.512 283 P HA -0.238 nan 4.420 nan 0.000 0.217 283 P C 1.686 178.945 177.300 -0.069 0.000 1.148 283 P CA 2.162 65.010 63.100 -0.420 0.000 0.828 283 P CB 0.322 31.698 31.700 -0.541 0.000 0.783 284 A N -1.756 121.027 122.820 -0.062 0.000 1.969 284 A HA -0.140 4.182 4.320 0.004 0.000 0.218 284 A C 1.930 179.535 177.584 0.035 0.000 1.169 284 A CA 1.522 53.556 52.037 -0.004 0.000 0.635 284 A CB -1.170 17.826 19.000 -0.008 0.000 0.810 284 A HN 0.114 nan 8.150 nan 0.000 0.445 285 I N -1.072 119.540 120.570 0.070 0.000 2.729 285 I HA 0.030 4.203 4.170 0.004 0.000 0.256 285 I C 0.743 176.901 176.117 0.069 0.000 1.115 285 I CA 0.493 61.822 61.300 0.047 0.000 1.446 285 I CB -0.199 37.812 38.000 0.019 0.000 1.176 285 I HN 0.240 nan 8.210 nan 0.000 0.446 286 Q N 2.179 122.095 119.800 0.194 0.000 2.314 286 Q HA 0.315 4.658 4.340 0.004 0.000 0.257 286 Q C -0.514 175.672 176.000 0.309 0.000 0.975 286 Q CA -0.142 55.820 55.803 0.264 0.000 0.933 286 Q CB 1.092 30.105 28.738 0.458 0.000 1.195 286 Q HN 0.007 nan 8.270 nan 0.000 0.426 287 K N 1.784 122.293 120.400 0.181 0.000 2.349 287 K HA 0.449 4.771 4.320 0.004 0.000 0.243 287 K C -0.760 175.902 176.600 0.104 0.000 1.058 287 K CA -1.053 55.329 56.287 0.158 0.000 0.871 287 K CB 0.994 33.557 32.500 0.104 0.000 1.337 287 K HN 0.338 nan 8.250 nan 0.000 0.469 288 L N 1.976 123.249 121.223 0.083 0.000 2.598 288 L HA 0.304 4.647 4.340 0.004 0.000 0.241 288 L C 0.293 177.190 176.870 0.045 0.000 1.244 288 L CA 0.401 55.273 54.840 0.054 0.000 1.198 288 L CB -0.537 41.548 42.059 0.043 0.000 1.448 288 L HN 0.604 nan 8.230 nan 0.000 0.406 289 E N 0.000 120.227 120.200 0.045 0.000 2.725 289 E HA 0.000 4.353 4.350 0.004 0.000 0.291 289 E CA 0.000 56.423 56.400 0.038 0.000 0.976 289 E CB 0.000 29.721 29.700 0.035 0.000 0.812 289 E HN 0.000 nan 8.360 nan 0.000 0.440