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 1ixe_1_C DATA FIRST_RESID 3 DATA SEQUENCE VARGLEGVLF TESRMCYIDG QQGKLYYYGI PIQELAEKSS FEETTFLLLH DATA SEQUENCE GRLPRRQELE EFSAALARRR ALPAHLLESF KRYPVSAHPM SFLRTAVSEF DATA SEQUENCE GMLDPTEGDI SREALYEKGL DLIAKFATIV AANKRLKEGK EPIPPREDLS DATA SEQUENCE HAANFLYMAN GVEPSPEQAR LMDAALILHA EHGFNASTFT AIAAFSTETD DATA SEQUENCE LYSAITAAVA SLKGPRHGGA NEAVMRMIQE IGTPERAREW VREKLAKKER DATA SEQUENCE IMGMGHRVYK AFDPRAGVLE KLARLVXXXX XXXXEYQILK IVEEEAGKVL DATA SEQUENCE NPRGIYPNVD FYSGVVYSDL GFSLEFFTPI FAVARISGWV GHILEYQELD DATA SEQUENCE NRLLRPGAKY VGELDVPYVP LEAR 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.095 176.094 0.002 0.000 1.182 3 V CA 0.000 62.304 62.300 0.006 0.000 1.235 3 V CB 0.000 31.826 31.823 0.005 0.000 1.184 4 A N 3.745 126.566 122.820 0.001 0.000 3.037 4 A HA 0.473 4.790 4.320 -0.004 0.000 0.272 4 A C 0.675 178.252 177.584 -0.013 0.000 1.723 4 A CA -0.058 51.975 52.037 -0.006 0.000 1.413 4 A CB -0.482 18.513 19.000 -0.008 0.000 1.112 4 A HN 1.007 nan 8.150 nan 0.000 0.606 5 R N 1.117 121.611 120.500 -0.010 0.000 2.585 5 R HA 0.266 4.604 4.340 -0.004 0.000 0.275 5 R C 1.360 177.647 176.300 -0.021 0.000 1.018 5 R CA 1.303 57.397 56.100 -0.011 0.000 1.072 5 R CB 0.097 30.393 30.300 -0.007 0.000 0.953 5 R HN 1.227 nan 8.270 nan 0.000 0.419 6 G N 3.726 112.512 108.800 -0.023 0.000 2.186 6 G HA2 -0.317 3.641 3.960 -0.004 0.000 0.266 6 G HA3 -0.317 3.641 3.960 -0.004 0.000 0.266 6 G C 0.621 175.477 174.900 -0.073 0.000 0.982 6 G CA 0.412 45.489 45.100 -0.038 0.000 0.670 6 G HN 0.810 nan 8.290 nan 0.000 0.533 7 L N -1.328 119.853 121.223 -0.070 0.000 4.312 7 L HA -0.215 4.122 4.340 -0.004 0.000 0.427 7 L C 0.996 177.813 176.870 -0.087 0.000 1.149 7 L CA 1.199 55.978 54.840 -0.100 0.000 0.978 7 L CB -1.285 40.649 42.059 -0.210 0.000 1.963 7 L HN 0.750 nan 8.230 nan 0.000 0.970 8 E N 0.485 120.651 120.200 -0.057 0.000 2.465 8 E HA 0.219 4.566 4.350 -0.004 0.000 0.260 8 E C 1.473 178.059 176.600 -0.023 0.000 0.980 8 E CA 0.966 57.343 56.400 -0.038 0.000 0.927 8 E CB 0.375 30.063 29.700 -0.020 0.000 0.934 8 E HN 0.338 nan 8.360 nan 0.000 0.459 9 G N 2.834 111.624 108.800 -0.017 0.000 2.253 9 G HA2 -0.291 3.667 3.960 -0.004 0.000 0.251 9 G HA3 -0.291 3.667 3.960 -0.004 0.000 0.251 9 G C 0.216 175.115 174.900 -0.001 0.000 0.998 9 G CA 0.140 45.237 45.100 -0.004 0.000 0.621 9 G HN 0.552 nan 8.290 nan 0.000 0.524 10 V N 2.421 122.329 119.914 -0.010 0.000 2.439 10 V HA 0.424 4.542 4.120 -0.004 0.000 0.271 10 V C 0.856 176.971 176.094 0.035 0.000 1.040 10 V CA 0.185 62.490 62.300 0.008 0.000 1.002 10 V CB 1.183 33.001 31.823 -0.009 0.000 1.000 10 V HN 0.334 nan 8.190 nan 0.000 0.477 11 L N 6.805 128.047 121.223 0.032 0.000 2.297 11 L HA 0.358 4.695 4.340 -0.004 0.000 0.277 11 L C 0.770 177.635 176.870 -0.008 0.000 1.040 11 L CA -0.314 54.520 54.840 -0.010 0.000 0.867 11 L CB 0.295 42.340 42.059 -0.023 0.000 1.244 11 L HN 0.808 nan 8.230 nan 0.000 0.433 12 F N 0.082 119.966 119.950 -0.111 0.000 2.765 12 F HA 0.369 4.893 4.527 -0.005 0.000 0.302 12 F C 0.602 176.380 175.800 -0.037 0.000 1.111 12 F CA -0.130 57.831 58.000 -0.066 0.000 1.359 12 F CB 0.294 39.259 39.000 -0.057 0.000 1.097 12 F HN 0.396 nan 8.300 nan 0.000 0.577 13 T N -0.185 113.925 114.554 -0.740 0.000 2.718 13 T HA 0.291 4.638 4.350 -0.004 0.000 0.306 13 T C -1.794 172.708 174.700 -0.330 0.000 1.485 13 T CA -0.741 61.045 62.100 -0.523 0.000 0.997 13 T CB 1.683 70.136 68.868 -0.691 0.000 1.504 13 T HN 0.221 nan 8.240 nan 0.000 0.497 14 E N 0.935 121.049 120.200 -0.144 0.000 2.191 14 E HA 0.622 4.970 4.350 -0.004 0.000 0.274 14 E C -1.201 175.436 176.600 0.062 0.000 0.948 14 E CA -0.695 55.683 56.400 -0.037 0.000 0.802 14 E CB 1.941 31.629 29.700 -0.021 0.000 1.137 14 E HN 0.412 nan 8.360 nan 0.000 0.397 15 S N 1.492 117.257 115.700 0.109 0.000 2.540 15 S HA 0.372 4.840 4.470 -0.004 0.000 0.275 15 S C -0.152 174.470 174.600 0.037 0.000 1.123 15 S CA -0.605 57.683 58.200 0.147 0.000 0.907 15 S CB 1.124 64.530 63.200 0.343 0.000 1.081 15 S HN 0.568 nan 8.310 nan 0.000 0.476 16 R N 2.529 122.998 120.500 -0.052 0.000 2.404 16 R HA 0.293 4.630 4.340 -0.004 0.000 0.237 16 R C 1.703 177.729 176.300 -0.457 0.000 0.907 16 R CA 0.153 56.188 56.100 -0.108 0.000 1.063 16 R CB 0.029 30.360 30.300 0.052 0.000 1.134 16 R HN 0.606 nan 8.270 nan 0.000 0.529 17 M N -0.248 118.951 119.600 -0.669 0.000 2.099 17 M HA -0.050 4.427 4.480 -0.004 0.000 0.262 17 M C 0.819 176.797 176.300 -0.536 0.000 1.067 17 M CA 1.039 55.657 55.300 -1.137 0.000 1.124 17 M CB 0.218 32.281 32.600 -0.896 0.000 1.353 17 M HN 0.067 nan 8.290 nan 0.000 0.410 18 C N 0.427 119.598 119.300 -0.217 0.000 2.446 18 C HA 0.480 4.937 4.460 -0.004 0.000 0.329 18 C C -1.358 173.698 174.990 0.110 0.000 1.166 18 C CA -0.967 58.044 59.018 -0.010 0.000 1.341 18 C CB 0.526 28.240 27.740 -0.043 0.000 1.970 18 C HN 0.423 nan 8.230 nan 0.000 0.452 19 Y N 6.358 126.712 120.300 0.090 0.000 2.328 19 Y HA 0.737 5.284 4.550 -0.004 0.000 0.337 19 Y C -0.421 175.557 175.900 0.129 0.000 0.966 19 Y CA -1.031 57.136 58.100 0.113 0.000 1.136 19 Y CB 0.819 39.371 38.460 0.154 0.000 1.170 19 Y HN 0.638 nan 8.280 nan 0.000 0.470 20 I N 6.304 126.514 120.570 -0.601 0.000 2.359 20 I HA 0.163 4.331 4.170 -0.004 0.000 0.284 20 I C -0.474 175.222 176.117 -0.701 0.000 1.018 20 I CA -0.608 60.364 61.300 -0.546 0.000 1.173 20 I CB 1.006 38.654 38.000 -0.586 0.000 1.326 20 I HN 0.540 nan 8.210 nan 0.000 0.462 21 D N 5.822 125.954 120.400 -0.446 0.000 2.435 21 D HA 0.097 4.734 4.640 -0.004 0.000 0.230 21 D C 1.241 177.510 176.300 -0.052 0.000 1.215 21 D CA 0.049 53.916 54.000 -0.223 0.000 0.947 21 D CB 1.410 42.256 40.800 0.077 0.000 1.048 21 D HN 0.753 nan 8.370 nan 0.000 0.512 22 G N 2.869 111.593 108.800 -0.127 0.000 2.432 22 G HA2 -0.245 3.712 3.960 -0.004 0.000 0.219 22 G HA3 -0.245 3.712 3.960 -0.004 0.000 0.219 22 G C 1.314 176.254 174.900 0.067 0.000 1.135 22 G CA 0.386 45.461 45.100 -0.043 0.000 0.767 22 G HN 0.390 nan 8.290 nan 0.000 0.550 23 Q N -0.102 119.720 119.800 0.037 0.000 2.137 23 Q HA 0.040 4.377 4.340 -0.004 0.000 0.198 23 Q C 2.499 178.514 176.000 0.025 0.000 0.960 23 Q CA 0.983 56.810 55.803 0.040 0.000 0.847 23 Q CB -0.028 28.737 28.738 0.044 0.000 0.915 23 Q HN 0.593 nan 8.270 nan 0.000 0.448 24 Q N -1.114 118.710 119.800 0.039 0.000 2.356 24 Q HA 0.191 4.528 4.340 -0.004 0.000 0.205 24 Q C 0.254 176.249 176.000 -0.009 0.000 0.901 24 Q CA 0.379 56.195 55.803 0.022 0.000 0.938 24 Q CB 0.889 29.662 28.738 0.058 0.000 1.081 24 Q HN 0.449 nan 8.270 nan 0.000 0.517 25 G N 2.405 111.213 108.800 0.014 0.000 2.289 25 G HA2 -0.266 3.691 3.960 -0.004 0.000 0.280 25 G HA3 -0.266 3.691 3.960 -0.004 0.000 0.280 25 G C -0.520 174.327 174.900 -0.088 0.000 1.089 25 G CA 0.220 45.272 45.100 -0.079 0.000 0.939 25 G HN 0.155 nan 8.290 nan 0.000 0.499 26 K N -0.995 119.406 120.400 0.002 0.000 2.267 26 K HA 0.856 5.173 4.320 -0.004 0.000 0.246 26 K C -0.635 175.873 176.600 -0.154 0.000 0.954 26 K CA -1.162 55.051 56.287 -0.123 0.000 0.824 26 K CB 2.567 35.042 32.500 -0.042 0.000 1.167 26 K HN 0.290 nan 8.250 nan 0.000 0.431 27 L N 1.976 122.952 121.223 -0.412 0.000 2.482 27 L HA 0.495 4.832 4.340 -0.004 0.000 0.263 27 L C -2.105 174.482 176.870 -0.471 0.000 0.957 27 L CA -0.376 54.312 54.840 -0.253 0.000 0.836 27 L CB 1.435 43.485 42.059 -0.016 0.000 1.324 27 L HN 0.594 nan 8.230 nan 0.000 0.406 28 Y N 3.904 124.283 120.300 0.132 0.000 2.442 28 Y HA 0.585 5.132 4.550 -0.004 0.000 0.344 28 Y C -1.143 174.940 175.900 0.306 0.000 0.976 28 Y CA -0.631 57.558 58.100 0.148 0.000 1.040 28 Y CB 1.931 40.499 38.460 0.181 0.000 1.228 28 Y HN 0.342 nan 8.280 nan 0.000 0.451 29 Y N 2.936 123.364 120.300 0.214 0.000 2.385 29 Y HA 0.215 4.762 4.550 -0.005 0.000 0.341 29 Y C -0.238 175.796 175.900 0.222 0.000 0.965 29 Y CA -1.882 56.310 58.100 0.152 0.000 1.180 29 Y CB -0.281 38.272 38.460 0.155 0.000 1.139 29 Y HN 0.707 nan 8.280 nan 0.000 0.502 30 Y N 1.451 121.881 120.300 0.217 0.000 3.225 30 Y HA -0.256 4.292 4.550 -0.005 0.000 0.211 30 Y C 1.565 177.534 175.900 0.114 0.000 1.223 30 Y CA 1.370 59.542 58.100 0.119 0.000 1.284 30 Y CB -1.023 37.484 38.460 0.079 0.000 1.367 30 Y HN 0.941 nan 8.280 nan 0.000 0.566 31 G N -0.894 108.042 108.800 0.227 0.000 2.299 31 G HA2 -0.333 3.624 3.960 -0.004 0.000 0.237 31 G HA3 -0.333 3.624 3.960 -0.004 0.000 0.237 31 G C 0.259 175.282 174.900 0.205 0.000 1.027 31 G CA -0.046 45.111 45.100 0.095 0.000 0.619 31 G HN 0.443 nan 8.290 nan 0.000 0.513 32 I N 3.224 123.965 120.570 0.285 0.000 2.496 32 I HA 0.289 4.457 4.170 -0.004 0.000 0.285 32 I C -1.926 174.372 176.117 0.301 0.000 1.080 32 I CA -2.024 59.431 61.300 0.258 0.000 1.404 32 I CB 1.145 39.255 38.000 0.183 0.000 1.403 32 I HN -0.088 nan 8.210 nan 0.000 0.539 33 P HA -0.026 nan 4.420 nan 0.000 0.265 33 P C 0.638 177.856 177.300 -0.136 0.000 1.193 33 P CA -0.041 63.059 63.100 0.001 0.000 0.765 33 P CB 0.702 32.421 31.700 0.032 0.000 0.823 34 I N 3.505 123.901 120.570 -0.289 0.000 2.394 34 I HA -0.254 3.913 4.170 -0.004 0.000 0.251 34 I C 1.675 177.658 176.117 -0.223 0.000 1.136 34 I CA 1.901 62.981 61.300 -0.367 0.000 1.425 34 I CB -0.531 37.219 38.000 -0.416 0.000 1.079 34 I HN 0.287 nan 8.210 nan 0.000 0.425 35 Q N 0.464 120.164 119.800 -0.167 0.000 2.170 35 Q HA -0.167 4.171 4.340 -0.004 0.000 0.203 35 Q C 2.122 178.082 176.000 -0.067 0.000 0.976 35 Q CA 1.498 57.238 55.803 -0.106 0.000 0.858 35 Q CB -0.311 28.376 28.738 -0.085 0.000 0.907 35 Q HN 0.496 nan 8.270 nan 0.000 0.433 36 E N 0.308 120.475 120.200 -0.055 0.000 2.015 36 E HA -0.130 4.217 4.350 -0.004 0.000 0.191 36 E C 2.102 178.691 176.600 -0.018 0.000 0.991 36 E CA 0.907 57.295 56.400 -0.020 0.000 0.802 36 E CB -0.314 29.389 29.700 0.005 0.000 0.759 36 E HN 0.358 nan 8.360 nan 0.000 0.447 37 L N 0.728 121.930 121.223 -0.035 0.000 2.013 37 L HA -0.205 4.132 4.340 -0.004 0.000 0.212 37 L C 2.583 179.456 176.870 0.005 0.000 1.073 37 L CA 1.368 56.203 54.840 -0.009 0.000 0.753 37 L CB -0.630 41.405 42.059 -0.040 0.000 0.890 37 L HN 0.077 nan 8.230 nan 0.000 0.432 38 A N -0.747 122.054 122.820 -0.032 0.000 2.076 38 A HA -0.247 4.070 4.320 -0.004 0.000 0.220 38 A C 2.276 179.866 177.584 0.010 0.000 1.160 38 A CA 2.021 54.054 52.037 -0.006 0.000 0.653 38 A CB -0.390 18.584 19.000 -0.044 0.000 0.801 38 A HN 0.568 nan 8.150 nan 0.000 0.455 39 E N -0.909 119.292 120.200 0.001 0.000 2.244 39 E HA 0.026 4.373 4.350 -0.004 0.000 0.196 39 E C 1.573 178.184 176.600 0.018 0.000 0.939 39 E CA 0.525 56.929 56.400 0.006 0.000 0.884 39 E CB 0.105 29.802 29.700 -0.004 0.000 0.850 39 E HN 0.555 nan 8.360 nan 0.000 0.481 40 K N -0.171 120.242 120.400 0.021 0.000 2.367 40 K HA 0.205 4.522 4.320 -0.004 0.000 0.195 40 K C 0.767 177.390 176.600 0.038 0.000 1.060 40 K CA -0.168 56.135 56.287 0.025 0.000 1.022 40 K CB 1.062 33.573 32.500 0.018 0.000 0.894 40 K HN -0.131 nan 8.250 nan 0.000 0.540 41 S N 0.604 116.335 115.700 0.052 0.000 2.713 41 S HA 0.370 4.837 4.470 -0.004 0.000 0.277 41 S C -0.257 174.405 174.600 0.103 0.000 1.168 41 S CA -0.664 57.580 58.200 0.073 0.000 0.994 41 S CB 0.992 64.245 63.200 0.088 0.000 1.054 41 S HN 0.255 nan 8.310 nan 0.000 0.555 42 S N 0.535 116.312 115.700 0.127 0.000 2.634 42 S HA 0.519 4.986 4.470 -0.004 0.000 0.296 42 S C 0.386 175.129 174.600 0.239 0.000 1.104 42 S CA -0.643 57.665 58.200 0.179 0.000 0.920 42 S CB 0.835 64.130 63.200 0.158 0.000 1.111 42 S HN 0.643 nan 8.310 nan 0.000 0.493 43 F N 1.671 121.708 119.950 0.144 0.000 2.161 43 F HA 0.011 4.536 4.527 -0.003 0.000 0.300 43 F C 1.980 177.872 175.800 0.153 0.000 1.089 43 F CA 1.921 60.006 58.000 0.143 0.000 1.282 43 F CB -0.605 38.481 39.000 0.143 0.000 1.010 43 F HN 0.773 nan 8.300 nan 0.000 0.485 44 E N 0.041 120.314 120.200 0.122 0.000 2.106 44 E HA -0.212 4.135 4.350 -0.004 0.000 0.192 44 E C 2.197 178.925 176.600 0.213 0.000 0.984 44 E CA 1.455 57.943 56.400 0.146 0.000 0.806 44 E CB -0.333 29.509 29.700 0.237 0.000 0.750 44 E HN 0.594 nan 8.360 nan 0.000 0.458 45 E N -0.186 120.094 120.200 0.133 0.000 2.046 45 E HA -0.139 4.209 4.350 -0.004 0.000 0.190 45 E C 1.654 178.309 176.600 0.092 0.000 0.982 45 E CA 1.443 57.890 56.400 0.078 0.000 0.800 45 E CB 0.092 29.818 29.700 0.043 0.000 0.756 45 E HN 0.154 nan 8.360 nan 0.000 0.449 46 T N 0.190 114.798 114.554 0.091 0.000 2.746 46 T HA -0.131 4.217 4.350 -0.004 0.000 0.267 46 T C 1.850 176.568 174.700 0.031 0.000 1.039 46 T CA 1.739 63.914 62.100 0.125 0.000 1.142 46 T CB -0.430 68.561 68.868 0.206 0.000 0.866 46 T HN 0.220 nan 8.240 nan 0.000 0.444 47 T N 1.692 116.160 114.554 -0.145 0.000 2.746 47 T HA -0.050 4.297 4.350 -0.004 0.000 0.267 47 T C 1.533 176.205 174.700 -0.047 0.000 1.039 47 T CA 0.960 62.939 62.100 -0.201 0.000 1.142 47 T CB -0.494 68.127 68.868 -0.411 0.000 0.866 47 T HN 0.366 nan 8.240 nan 0.000 0.444 48 F N 1.770 121.588 119.950 -0.219 0.000 2.126 48 F HA -0.062 4.462 4.527 -0.005 0.000 0.299 48 F C 1.942 177.630 175.800 -0.187 0.000 1.096 48 F CA 0.757 58.466 58.000 -0.486 0.000 1.255 48 F CB -0.554 37.968 39.000 -0.797 0.000 0.997 48 F HN 0.056 nan 8.300 nan 0.000 0.479 49 L N 0.428 121.753 121.223 0.170 0.000 2.017 49 L HA -0.175 4.162 4.340 -0.004 0.000 0.208 49 L C 2.080 178.953 176.870 0.005 0.000 1.073 49 L CA 1.874 56.781 54.840 0.111 0.000 0.745 49 L CB -0.956 41.211 42.059 0.180 0.000 0.894 49 L HN 0.236 nan 8.230 nan 0.000 0.432 50 L N -1.265 119.991 121.223 0.056 0.000 2.191 50 L HA -0.194 4.143 4.340 -0.004 0.000 0.212 50 L C 2.347 179.222 176.870 0.008 0.000 1.103 50 L CA 0.936 55.828 54.840 0.086 0.000 0.769 50 L CB -0.428 41.587 42.059 -0.073 0.000 0.908 50 L HN 0.344 nan 8.230 nan 0.000 0.438 51 L N -1.818 119.312 121.223 -0.155 0.000 2.298 51 L HA -0.029 4.308 4.340 -0.004 0.000 0.209 51 L C 2.197 178.749 176.870 -0.530 0.000 1.084 51 L CA 0.522 55.199 54.840 -0.272 0.000 0.816 51 L CB -0.294 41.627 42.059 -0.230 0.000 0.967 51 L HN 0.342 nan 8.230 nan 0.000 0.460 52 H N -0.580 118.162 119.070 -0.547 0.000 2.648 52 H HA 0.179 4.733 4.556 -0.005 0.000 0.265 52 H C 1.393 176.403 175.328 -0.530 0.000 0.961 52 H CA 0.877 56.569 56.048 -0.594 0.000 1.185 52 H CB 1.064 30.250 29.762 -0.959 0.000 1.449 52 H HN 0.382 nan 8.280 nan 0.000 0.523 53 G N 1.907 110.274 108.800 -0.721 0.000 2.136 53 G HA2 -0.276 3.682 3.960 -0.004 0.000 0.242 53 G HA3 -0.276 3.682 3.960 -0.004 0.000 0.242 53 G C 0.280 174.716 174.900 -0.774 0.000 0.989 53 G CA 0.481 44.698 45.100 -1.471 0.000 0.682 53 G HN 0.622 nan 8.290 nan 0.000 0.522 54 R N -1.731 118.564 120.500 -0.343 0.000 2.741 54 R HA 0.636 4.974 4.340 -0.004 0.000 0.276 54 R C -0.764 175.579 176.300 0.072 0.000 1.028 54 R CA -1.303 54.742 56.100 -0.091 0.000 0.865 54 R CB 0.513 30.782 30.300 -0.051 0.000 1.268 54 R HN 0.186 nan 8.270 nan 0.000 0.475 55 L N 2.083 123.324 121.223 0.032 0.000 2.426 55 L HA 0.407 4.744 4.340 -0.004 0.000 0.271 55 L C -1.727 175.044 176.870 -0.165 0.000 1.169 55 L CA -1.817 53.011 54.840 -0.021 0.000 0.836 55 L CB 0.601 42.639 42.059 -0.036 0.000 1.112 55 L HN 0.509 nan 8.230 nan 0.000 0.465 56 P HA 0.268 nan 4.420 nan 0.000 0.279 56 P C -1.010 176.020 177.300 -0.449 0.000 1.252 56 P CA -0.667 61.882 63.100 -0.917 0.000 0.811 56 P CB 1.033 31.606 31.700 -1.879 0.000 1.035 57 R N 0.550 120.840 120.500 -0.350 0.000 2.577 57 R HA 0.229 4.567 4.340 -0.004 0.000 0.269 57 R C 1.811 177.997 176.300 -0.190 0.000 1.084 57 R CA -0.496 55.482 56.100 -0.203 0.000 1.163 57 R CB 0.272 30.489 30.300 -0.138 0.000 1.100 57 R HN 0.430 nan 8.270 nan 0.000 0.547 58 R N 0.792 121.220 120.500 -0.119 0.000 2.168 58 R HA -0.293 4.045 4.340 -0.004 0.000 0.242 58 R C 2.209 178.462 176.300 -0.079 0.000 1.123 58 R CA 2.697 58.745 56.100 -0.086 0.000 0.928 58 R CB -0.640 29.628 30.300 -0.054 0.000 0.873 58 R HN 0.505 nan 8.270 nan 0.000 0.434 59 Q N -0.098 119.664 119.800 -0.064 0.000 2.119 59 Q HA -0.120 4.218 4.340 -0.004 0.000 0.201 59 Q C 2.229 178.203 176.000 -0.043 0.000 0.972 59 Q CA 1.757 57.537 55.803 -0.038 0.000 0.847 59 Q CB -0.333 28.391 28.738 -0.024 0.000 0.903 59 Q HN 0.640 nan 8.270 nan 0.000 0.433 60 E N 0.131 120.269 120.200 -0.103 0.000 2.038 60 E HA -0.196 4.151 4.350 -0.004 0.000 0.195 60 E C 2.079 178.600 176.600 -0.133 0.000 1.000 60 E CA 1.452 57.769 56.400 -0.139 0.000 0.803 60 E CB -0.258 29.245 29.700 -0.328 0.000 0.750 60 E HN 0.260 nan 8.360 nan 0.000 0.448 61 L N 1.544 122.627 121.223 -0.234 0.000 2.046 61 L HA -0.183 4.154 4.340 -0.004 0.000 0.208 61 L C 1.919 178.832 176.870 0.072 0.000 1.077 61 L CA 1.852 56.617 54.840 -0.126 0.000 0.747 61 L CB -0.282 41.682 42.059 -0.157 0.000 0.896 61 L HN -0.054 nan 8.230 nan 0.000 0.432 62 E N 0.126 120.346 120.200 0.033 0.000 2.047 62 E HA -0.170 4.177 4.350 -0.004 0.000 0.191 62 E C 2.171 178.824 176.600 0.088 0.000 0.987 62 E CA 1.523 57.957 56.400 0.057 0.000 0.799 62 E CB -0.192 29.524 29.700 0.028 0.000 0.752 62 E HN 0.596 nan 8.360 nan 0.000 0.449 63 E N -0.529 119.728 120.200 0.096 0.000 2.077 63 E HA -0.185 4.162 4.350 -0.004 0.000 0.193 63 E C 1.880 178.585 176.600 0.174 0.000 0.989 63 E CA 0.847 57.316 56.400 0.115 0.000 0.800 63 E CB -0.252 29.515 29.700 0.113 0.000 0.746 63 E HN 0.192 nan 8.360 nan 0.000 0.452 64 F N 1.628 121.631 119.950 0.089 0.000 2.102 64 F HA -0.219 4.305 4.527 -0.004 0.000 0.298 64 F C 2.365 178.236 175.800 0.117 0.000 1.105 64 F CA 1.559 59.653 58.000 0.157 0.000 1.239 64 F CB -0.243 38.910 39.000 0.254 0.000 0.991 64 F HN -0.152 nan 8.300 nan 0.000 0.474 65 S N 0.213 115.980 115.700 0.111 0.000 2.383 65 S HA -0.095 4.373 4.470 -0.004 0.000 0.227 65 S C 2.252 176.839 174.600 -0.022 0.000 1.026 65 S CA 0.902 59.109 58.200 0.012 0.000 0.981 65 S CB -0.744 62.523 63.200 0.111 0.000 0.818 65 S HN 0.511 nan 8.310 nan 0.000 0.472 66 A N 1.421 124.250 122.820 0.014 0.000 1.969 66 A HA 0.240 4.557 4.320 -0.004 0.000 0.218 66 A C 2.285 179.863 177.584 -0.010 0.000 1.169 66 A CA 1.427 53.473 52.037 0.016 0.000 0.635 66 A CB -0.863 18.158 19.000 0.035 0.000 0.810 66 A HN 0.484 nan 8.150 nan 0.000 0.445 67 A N 0.135 122.929 122.820 -0.045 0.000 1.858 67 A HA -0.059 4.258 4.320 -0.004 0.000 0.216 67 A C 2.152 179.663 177.584 -0.122 0.000 1.190 67 A CA 1.497 53.493 52.037 -0.068 0.000 0.617 67 A CB -0.714 18.242 19.000 -0.073 0.000 0.827 67 A HN 0.453 nan 8.150 nan 0.000 0.443 68 L N -0.668 120.404 121.223 -0.253 0.000 2.012 68 L HA -0.252 4.085 4.340 -0.004 0.000 0.210 68 L C 3.128 179.985 176.870 -0.022 0.000 1.073 68 L CA 1.243 55.970 54.840 -0.188 0.000 0.748 68 L CB -0.631 41.264 42.059 -0.273 0.000 0.891 68 L HN 0.461 nan 8.230 nan 0.000 0.431 69 A N 0.069 122.893 122.820 0.006 0.000 1.940 69 A HA -0.217 4.101 4.320 -0.004 0.000 0.219 69 A C 2.283 179.897 177.584 0.050 0.000 1.176 69 A CA 1.543 53.615 52.037 0.058 0.000 0.631 69 A CB -0.532 18.501 19.000 0.054 0.000 0.814 69 A HN 0.372 nan 8.150 nan 0.000 0.446 70 R N -0.980 119.539 120.500 0.031 0.000 2.339 70 R HA 0.046 4.384 4.340 -0.004 0.000 0.199 70 R C 1.051 177.380 176.300 0.048 0.000 1.018 70 R CA 0.696 56.819 56.100 0.039 0.000 1.036 70 R CB -0.063 30.257 30.300 0.034 0.000 0.899 70 R HN 0.455 nan 8.270 nan 0.000 0.473 71 R N -0.552 119.976 120.500 0.047 0.000 2.508 71 R HA 0.195 4.532 4.340 -0.004 0.000 0.300 71 R C 1.324 177.669 176.300 0.075 0.000 0.970 71 R CA -0.170 55.968 56.100 0.063 0.000 1.102 71 R CB 0.527 30.853 30.300 0.044 0.000 1.246 71 R HN 0.059 nan 8.270 nan 0.000 0.539 72 R N 0.885 121.435 120.500 0.083 0.000 2.115 72 R HA 0.122 4.459 4.340 -0.004 0.000 0.226 72 R C 0.761 177.106 176.300 0.075 0.000 1.100 72 R CA 0.712 56.870 56.100 0.097 0.000 0.980 72 R CB 0.074 30.440 30.300 0.110 0.000 0.875 72 R HN 0.020 nan 8.270 nan 0.000 0.445 73 A N 1.719 124.580 122.820 0.069 0.000 2.477 73 A HA 0.244 4.561 4.320 -0.004 0.000 0.246 73 A C 0.009 177.618 177.584 0.041 0.000 1.078 73 A CA -0.187 51.886 52.037 0.059 0.000 0.770 73 A CB 0.198 19.234 19.000 0.059 0.000 1.011 73 A HN 0.156 nan 8.150 nan 0.000 0.494 74 L N 4.063 125.298 121.223 0.020 0.000 2.350 74 L HA 0.341 4.678 4.340 -0.004 0.000 0.275 74 L C -1.608 175.266 176.870 0.006 0.000 1.099 74 L CA -1.803 53.026 54.840 -0.019 0.000 0.808 74 L CB 0.896 42.911 42.059 -0.073 0.000 1.149 74 L HN 0.574 nan 8.230 nan 0.000 0.442 75 P HA 0.005 nan 4.420 nan 0.000 0.268 75 P C 0.173 177.475 177.300 0.003 0.000 1.205 75 P CA -0.206 62.938 63.100 0.073 0.000 0.771 75 P CB 1.072 32.862 31.700 0.150 0.000 0.858 76 A N 2.435 125.262 122.820 0.012 0.000 1.978 76 A HA -0.262 4.055 4.320 -0.004 0.000 0.220 76 A C 2.186 179.743 177.584 -0.045 0.000 1.170 76 A CA 2.074 54.097 52.037 -0.023 0.000 0.636 76 A CB -1.716 17.282 19.000 -0.003 0.000 0.810 76 A HN 0.782 nan 8.150 nan 0.000 0.448 77 H N -1.213 117.810 119.070 -0.078 0.000 2.352 77 H HA -0.100 4.454 4.556 -0.004 0.000 0.299 77 H C 1.821 177.055 175.328 -0.156 0.000 1.097 77 H CA 1.829 57.827 56.048 -0.084 0.000 1.311 77 H CB -0.083 29.647 29.762 -0.053 0.000 1.377 77 H HN 0.354 nan 8.280 nan 0.000 0.504 78 L N 0.066 121.251 121.223 -0.064 0.000 2.072 78 L HA -0.069 4.269 4.340 -0.004 0.000 0.205 78 L C 2.086 178.460 176.870 -0.827 0.000 1.079 78 L CA 1.310 55.933 54.840 -0.361 0.000 0.752 78 L CB -0.617 41.236 42.059 -0.344 0.000 0.906 78 L HN 0.379 nan 8.230 nan 0.000 0.436 79 L N -0.662 120.189 121.223 -0.620 0.000 2.042 79 L HA -0.218 4.119 4.340 -0.004 0.000 0.210 79 L C 2.568 179.273 176.870 -0.274 0.000 1.076 79 L CA 1.423 55.966 54.840 -0.495 0.000 0.749 79 L CB -0.569 41.364 42.059 -0.210 0.000 0.893 79 L HN 0.325 nan 8.230 nan 0.000 0.432 80 E N 0.312 120.373 120.200 -0.231 0.000 2.058 80 E HA -0.191 4.156 4.350 -0.004 0.000 0.194 80 E C 2.205 178.711 176.600 -0.156 0.000 0.997 80 E CA 1.891 58.188 56.400 -0.171 0.000 0.801 80 E CB -0.126 29.446 29.700 -0.214 0.000 0.746 80 E HN 0.260 nan 8.360 nan 0.000 0.450 81 S N -0.352 115.215 115.700 -0.223 0.000 2.399 81 S HA -0.053 4.414 4.470 -0.004 0.000 0.231 81 S C 1.726 176.264 174.600 -0.104 0.000 1.022 81 S CA 0.813 58.953 58.200 -0.101 0.000 0.983 81 S CB -0.473 62.716 63.200 -0.019 0.000 0.803 81 S HN 0.361 nan 8.310 nan 0.000 0.480 82 F N 1.843 121.497 119.950 -0.493 0.000 2.250 82 F HA -0.138 4.387 4.527 -0.003 0.000 0.301 82 F C 2.247 177.972 175.800 -0.125 0.000 1.077 82 F CA 0.505 58.164 58.000 -0.569 0.000 1.348 82 F CB -0.233 38.624 39.000 -0.237 0.000 1.040 82 F HN 0.222 nan 8.300 nan 0.000 0.509 83 K N 0.306 120.782 120.400 0.126 0.000 2.209 83 K HA -0.132 4.186 4.320 -0.004 0.000 0.204 83 K C 1.590 178.269 176.600 0.132 0.000 1.048 83 K CA 0.996 57.351 56.287 0.113 0.000 0.940 83 K CB -0.121 32.413 32.500 0.057 0.000 0.729 83 K HN 0.300 nan 8.250 nan 0.000 0.451 84 R N -0.570 120.028 120.500 0.165 0.000 2.397 84 R HA 0.095 4.433 4.340 -0.004 0.000 0.241 84 R C -0.357 176.099 176.300 0.260 0.000 0.914 84 R CA -0.287 55.917 56.100 0.174 0.000 1.071 84 R CB 0.368 30.745 30.300 0.129 0.000 1.116 84 R HN 0.024 nan 8.270 nan 0.000 0.524 85 Y N 2.528 122.865 120.300 0.062 0.000 2.650 85 Y HA 0.054 4.600 4.550 -0.006 0.000 0.331 85 Y C -1.845 174.104 175.900 0.082 0.000 1.165 85 Y CA -2.694 55.415 58.100 0.014 0.000 1.473 85 Y CB -0.179 38.194 38.460 -0.145 0.000 1.224 85 Y HN -0.102 nan 8.280 nan 0.000 0.533 86 P HA -0.089 nan 4.420 nan 0.000 0.257 86 P C 0.915 178.315 177.300 0.166 0.000 1.189 86 P CA 0.387 63.557 63.100 0.118 0.000 0.780 86 P CB 0.654 32.385 31.700 0.051 0.000 0.772 87 V N 3.761 123.761 119.914 0.143 0.000 2.626 87 V HA -0.201 3.917 4.120 -0.004 0.000 0.252 87 V C 1.863 177.995 176.094 0.063 0.000 1.067 87 V CA 2.598 64.969 62.300 0.118 0.000 1.081 87 V CB -0.670 31.201 31.823 0.079 0.000 0.686 87 V HN 0.643 nan 8.190 nan 0.000 0.468 88 S N 0.262 115.992 115.700 0.049 0.000 2.522 88 S HA 0.268 4.736 4.470 -0.004 0.000 0.227 88 S C 1.071 175.681 174.600 0.016 0.000 0.986 88 S CA 0.440 58.652 58.200 0.020 0.000 0.929 88 S CB -0.351 62.859 63.200 0.018 0.000 0.769 88 S HN 0.748 nan 8.310 nan 0.000 0.529 89 A N 2.423 125.271 122.820 0.047 0.000 2.406 89 A HA 0.255 4.572 4.320 -0.004 0.000 0.243 89 A C 0.396 177.999 177.584 0.032 0.000 1.082 89 A CA -0.346 51.724 52.037 0.055 0.000 0.786 89 A CB -0.242 18.803 19.000 0.075 0.000 1.029 89 A HN 0.582 nan 8.150 nan 0.000 0.495 90 H N 1.915 120.958 119.070 -0.045 0.000 2.964 90 H HA 0.055 4.609 4.556 -0.004 0.000 0.328 90 H C -1.722 173.547 175.328 -0.098 0.000 1.030 90 H CA -1.061 54.928 56.048 -0.099 0.000 1.445 90 H CB 0.901 30.615 29.762 -0.080 0.000 1.449 90 H HN 0.266 nan 8.280 nan 0.000 0.581 91 P HA -0.208 nan 4.420 nan 0.000 0.217 91 P C 1.760 179.081 177.300 0.036 0.000 1.151 91 P CA 1.318 64.209 63.100 -0.349 0.000 0.849 91 P CB 0.229 31.363 31.700 -0.944 0.000 0.787 92 M N -1.355 118.416 119.600 0.285 0.000 2.229 92 M HA -0.065 4.413 4.480 -0.004 0.000 0.264 92 M C 1.979 178.377 176.300 0.164 0.000 1.063 92 M CA 1.644 57.087 55.300 0.239 0.000 1.114 92 M CB -1.644 31.081 32.600 0.209 0.000 1.387 92 M HN -0.092 nan 8.290 nan 0.000 0.420 93 S N 0.291 116.099 115.700 0.180 0.000 2.383 93 S HA -0.093 4.374 4.470 -0.004 0.000 0.227 93 S C 1.730 176.382 174.600 0.085 0.000 1.026 93 S CA 0.813 59.062 58.200 0.082 0.000 0.981 93 S CB -0.469 62.767 63.200 0.059 0.000 0.818 93 S HN 0.430 nan 8.310 nan 0.000 0.472 94 F N 1.977 121.922 119.950 -0.008 0.000 2.102 94 F HA -0.113 4.412 4.527 -0.004 0.000 0.298 94 F C 1.988 177.815 175.800 0.046 0.000 1.105 94 F CA 1.046 59.059 58.000 0.021 0.000 1.239 94 F CB -0.265 38.727 39.000 -0.012 0.000 0.991 94 F HN 0.141 nan 8.300 nan 0.000 0.474 95 L N 1.013 122.420 121.223 0.307 0.000 2.046 95 L HA -0.159 4.179 4.340 -0.004 0.000 0.208 95 L C 2.577 179.480 176.870 0.056 0.000 1.077 95 L CA 1.812 56.730 54.840 0.130 0.000 0.747 95 L CB -1.009 41.056 42.059 0.010 0.000 0.896 95 L HN 0.158 nan 8.230 nan 0.000 0.432 96 R N -1.194 119.343 120.500 0.062 0.000 2.096 96 R HA -0.184 4.154 4.340 -0.004 0.000 0.240 96 R C 1.994 178.320 176.300 0.042 0.000 1.139 96 R CA 2.257 58.386 56.100 0.047 0.000 0.952 96 R CB -0.507 29.806 30.300 0.022 0.000 0.854 96 R HN 0.444 nan 8.270 nan 0.000 0.436 97 T N 0.606 115.155 114.554 -0.008 0.000 2.746 97 T HA -0.084 4.263 4.350 -0.004 0.000 0.267 97 T C 1.849 176.623 174.700 0.124 0.000 1.039 97 T CA 1.303 63.374 62.100 -0.049 0.000 1.142 97 T CB -0.316 68.341 68.868 -0.352 0.000 0.866 97 T HN 0.468 nan 8.240 nan 0.000 0.444 98 A N 1.111 124.064 122.820 0.221 0.000 1.877 98 A HA -0.066 4.251 4.320 -0.004 0.000 0.216 98 A C 2.604 180.358 177.584 0.284 0.000 1.186 98 A CA 1.488 53.740 52.037 0.359 0.000 0.620 98 A CB -1.103 18.119 19.000 0.370 0.000 0.822 98 A HN 0.346 nan 8.150 nan 0.000 0.443 99 V N -0.366 119.678 119.914 0.217 0.000 2.295 99 V HA -0.227 3.890 4.120 -0.004 0.000 0.246 99 V C 2.841 179.124 176.094 0.315 0.000 1.049 99 V CA 2.369 64.860 62.300 0.318 0.000 1.024 99 V CB -0.876 31.135 31.823 0.314 0.000 0.648 99 V HN 0.690 nan 8.190 nan 0.000 0.447 100 S N -0.603 115.219 115.700 0.203 0.000 2.359 100 S HA -0.300 4.168 4.470 -0.004 0.000 0.224 100 S C 2.109 176.760 174.600 0.084 0.000 1.035 100 S CA 2.225 60.504 58.200 0.131 0.000 1.018 100 S CB -0.317 62.929 63.200 0.078 0.000 0.876 100 S HN 0.714 nan 8.310 nan 0.000 0.448 101 E N -0.936 119.342 120.200 0.129 0.000 2.110 101 E HA -0.145 4.202 4.350 -0.004 0.000 0.193 101 E C 1.812 178.451 176.600 0.066 0.000 0.988 101 E CA 1.126 57.591 56.400 0.109 0.000 0.804 101 E CB -0.304 29.522 29.700 0.210 0.000 0.745 101 E HN 0.640 nan 8.360 nan 0.000 0.458 102 F N 0.810 120.738 119.950 -0.036 0.000 2.134 102 F HA -0.037 4.487 4.527 -0.004 0.000 0.299 102 F C 1.986 177.557 175.800 -0.382 0.000 1.097 102 F CA 1.857 59.789 58.000 -0.113 0.000 1.264 102 F CB -0.772 38.239 39.000 0.018 0.000 1.001 102 F HN 0.049 nan 8.300 nan 0.000 0.479 103 G N 0.339 108.774 108.800 -0.608 0.000 2.440 103 G HA2 -0.277 3.680 3.960 -0.004 0.000 0.218 103 G HA3 -0.277 3.680 3.960 -0.004 0.000 0.218 103 G C 1.701 176.227 174.900 -0.624 0.000 1.154 103 G CA 0.987 45.383 45.100 -1.174 0.000 0.767 103 G HN 0.394 nan 8.290 nan 0.000 0.552 104 M N -0.086 119.313 119.600 -0.334 0.000 2.279 104 M HA 0.063 4.540 4.480 -0.004 0.000 0.264 104 M C 2.298 178.426 176.300 -0.286 0.000 1.062 104 M CA 0.958 56.119 55.300 -0.232 0.000 1.099 104 M CB -0.272 32.244 32.600 -0.140 0.000 1.394 104 M HN 0.172 nan 8.290 nan 0.000 0.426 105 L N -0.705 120.292 121.223 -0.376 0.000 2.492 105 L HA -0.015 4.322 4.340 -0.004 0.000 0.223 105 L C 0.722 177.363 176.870 -0.381 0.000 1.132 105 L CA -0.050 54.568 54.840 -0.371 0.000 0.850 105 L CB -0.372 41.480 42.059 -0.345 0.000 0.966 105 L HN 0.123 nan 8.230 nan 0.000 0.454 106 D N 1.285 121.393 120.400 -0.485 0.000 2.325 106 D HA 0.070 4.707 4.640 -0.004 0.000 0.251 106 D C -1.344 174.843 176.300 -0.189 0.000 1.196 106 D CA -2.181 51.600 54.000 -0.364 0.000 0.866 106 D CB 1.417 41.964 40.800 -0.423 0.000 1.101 106 D HN -0.063 nan 8.370 nan 0.000 0.476 107 P HA -0.099 nan 4.420 nan 0.000 0.222 107 P C 0.550 177.829 177.300 -0.034 0.000 1.147 107 P CA 1.004 64.061 63.100 -0.072 0.000 0.790 107 P CB 0.081 31.749 31.700 -0.052 0.000 0.780 108 T N -4.177 110.370 114.554 -0.011 0.000 3.355 108 T HA 0.233 4.581 4.350 -0.004 0.000 0.276 108 T C 1.212 175.957 174.700 0.075 0.000 1.003 108 T CA -0.527 61.590 62.100 0.028 0.000 0.943 108 T CB -0.065 68.827 68.868 0.039 0.000 1.158 108 T HN 0.036 nan 8.240 nan 0.000 0.513 109 E N 1.550 121.790 120.200 0.065 0.000 2.136 109 E HA -0.188 4.159 4.350 -0.004 0.000 0.202 109 E C 2.120 178.841 176.600 0.202 0.000 1.019 109 E CA 1.878 58.388 56.400 0.184 0.000 0.819 109 E CB -0.709 29.014 29.700 0.037 0.000 0.739 109 E HN 0.708 nan 8.360 nan 0.000 0.458 110 G N 0.566 109.432 108.800 0.109 0.000 2.448 110 G HA2 -0.187 3.770 3.960 -0.004 0.000 0.218 110 G HA3 -0.187 3.770 3.960 -0.004 0.000 0.218 110 G C 0.548 175.501 174.900 0.088 0.000 1.135 110 G CA 0.203 45.358 45.100 0.092 0.000 0.784 110 G HN 0.245 nan 8.290 nan 0.000 0.543 111 D N 0.837 121.287 120.400 0.083 0.000 2.581 111 D HA -0.019 4.618 4.640 -0.004 0.000 0.238 111 D C 1.171 177.527 176.300 0.094 0.000 1.145 111 D CA 0.284 54.330 54.000 0.077 0.000 0.866 111 D CB 0.200 41.043 40.800 0.071 0.000 1.151 111 D HN 0.454 nan 8.370 nan 0.000 0.500 112 I N 0.390 121.021 120.570 0.102 0.000 3.621 112 I HA 0.167 4.335 4.170 -0.004 0.000 0.325 112 I C 0.290 176.495 176.117 0.147 0.000 1.554 112 I CA -0.791 60.600 61.300 0.152 0.000 1.053 112 I CB 0.169 38.300 38.000 0.219 0.000 1.302 112 I HN 0.124 nan 8.210 nan 0.000 0.518 113 S N 0.779 116.540 115.700 0.102 0.000 2.573 113 S HA 0.175 4.642 4.470 -0.004 0.000 0.277 113 S C 1.342 175.999 174.600 0.095 0.000 1.346 113 S CA -0.168 58.085 58.200 0.088 0.000 1.034 113 S CB 1.515 64.754 63.200 0.065 0.000 0.879 113 S HN 0.656 nan 8.310 nan 0.000 0.528 114 R N 1.332 121.882 120.500 0.083 0.000 2.133 114 R HA -0.231 4.106 4.340 -0.004 0.000 0.245 114 R C 1.751 178.100 176.300 0.083 0.000 1.137 114 R CA 2.437 58.579 56.100 0.069 0.000 0.947 114 R CB -0.666 29.653 30.300 0.032 0.000 0.865 114 R HN 0.840 nan 8.270 nan 0.000 0.437 115 E N 0.325 120.569 120.200 0.074 0.000 2.049 115 E HA -0.207 4.140 4.350 -0.004 0.000 0.198 115 E C 1.909 178.593 176.600 0.141 0.000 1.007 115 E CA 1.808 58.272 56.400 0.107 0.000 0.809 115 E CB -0.450 29.296 29.700 0.077 0.000 0.749 115 E HN 0.541 nan 8.360 nan 0.000 0.450 116 A N 0.627 123.508 122.820 0.102 0.000 1.908 116 A HA -0.167 4.150 4.320 -0.004 0.000 0.218 116 A C 2.281 179.907 177.584 0.069 0.000 1.181 116 A CA 1.397 53.487 52.037 0.088 0.000 0.627 116 A CB -0.783 18.264 19.000 0.079 0.000 0.818 116 A HN 0.214 nan 8.150 nan 0.000 0.445 117 L N -2.223 119.041 121.223 0.069 0.000 2.046 117 L HA -0.213 4.124 4.340 -0.004 0.000 0.208 117 L C 2.610 179.491 176.870 0.017 0.000 1.077 117 L CA 1.873 56.724 54.840 0.018 0.000 0.747 117 L CB -0.644 41.422 42.059 0.011 0.000 0.896 117 L HN 0.595 nan 8.230 nan 0.000 0.432 118 Y N 0.799 121.076 120.300 -0.039 0.000 2.114 118 Y HA -0.255 4.292 4.550 -0.004 0.000 0.284 118 Y C 2.720 178.620 175.900 -0.000 0.000 1.143 118 Y CA 1.656 59.730 58.100 -0.043 0.000 1.135 118 Y CB -0.062 38.367 38.460 -0.052 0.000 0.980 118 Y HN 0.075 nan 8.280 nan 0.000 0.499 119 E N 0.747 120.956 120.200 0.015 0.000 2.031 119 E HA -0.203 4.145 4.350 -0.004 0.000 0.193 119 E C 2.119 178.690 176.600 -0.049 0.000 0.994 119 E CA 1.605 57.988 56.400 -0.028 0.000 0.800 119 E CB -0.203 29.546 29.700 0.082 0.000 0.752 119 E HN 0.499 nan 8.360 nan 0.000 0.447 120 K N -0.617 119.777 120.400 -0.010 0.000 2.097 120 K HA -0.100 4.218 4.320 -0.004 0.000 0.206 120 K C 2.124 178.702 176.600 -0.037 0.000 1.049 120 K CA 1.186 57.479 56.287 0.009 0.000 0.933 120 K CB -0.358 32.088 32.500 -0.090 0.000 0.717 120 K HN 0.167 nan 8.250 nan 0.000 0.442 121 G N 1.204 109.931 108.800 -0.122 0.000 2.422 121 G HA2 -0.216 3.741 3.960 -0.004 0.000 0.218 121 G HA3 -0.216 3.741 3.960 -0.004 0.000 0.218 121 G C 1.455 176.265 174.900 -0.150 0.000 1.146 121 G CA 0.474 45.490 45.100 -0.139 0.000 0.769 121 G HN 0.089 nan 8.290 nan 0.000 0.547 122 L N 0.260 121.337 121.223 -0.244 0.000 2.012 122 L HA -0.104 4.234 4.340 -0.004 0.000 0.210 122 L C 2.610 179.431 176.870 -0.081 0.000 1.073 122 L CA 1.382 56.083 54.840 -0.231 0.000 0.748 122 L CB -0.414 41.459 42.059 -0.311 0.000 0.891 122 L HN 0.169 nan 8.230 nan 0.000 0.431 123 D N 0.078 120.487 120.400 0.015 0.000 2.104 123 D HA -0.190 4.447 4.640 -0.004 0.000 0.194 123 D C 2.370 178.751 176.300 0.134 0.000 0.994 123 D CA 1.334 55.412 54.000 0.130 0.000 0.830 123 D CB -0.044 40.946 40.800 0.317 0.000 0.959 123 D HN 0.273 nan 8.370 nan 0.000 0.452 124 L N 0.659 121.980 121.223 0.163 0.000 1.994 124 L HA -0.174 4.163 4.340 -0.004 0.000 0.208 124 L C 2.682 179.617 176.870 0.108 0.000 1.071 124 L CA 0.819 55.781 54.840 0.202 0.000 0.745 124 L CB -0.396 41.756 42.059 0.156 0.000 0.892 124 L HN 0.038 nan 8.230 nan 0.000 0.431 125 I N -0.094 120.454 120.570 -0.036 0.000 2.208 125 I HA -0.312 3.855 4.170 -0.004 0.000 0.245 125 I C 2.793 178.972 176.117 0.103 0.000 1.097 125 I CA 1.278 62.544 61.300 -0.056 0.000 1.363 125 I CB -0.499 37.432 38.000 -0.116 0.000 1.051 125 I HN 0.230 nan 8.210 nan 0.000 0.413 126 A N 0.826 123.707 122.820 0.101 0.000 1.898 126 A HA -0.174 4.143 4.320 -0.004 0.000 0.216 126 A C 2.285 180.026 177.584 0.262 0.000 1.181 126 A CA 1.448 53.612 52.037 0.212 0.000 0.620 126 A CB -0.345 18.717 19.000 0.103 0.000 0.819 126 A HN 0.336 nan 8.150 nan 0.000 0.442 127 K N -1.567 118.942 120.400 0.183 0.000 2.365 127 K HA 0.108 4.425 4.320 -0.004 0.000 0.197 127 K C 1.509 178.238 176.600 0.215 0.000 1.042 127 K CA 0.510 56.870 56.287 0.122 0.000 0.987 127 K CB -0.216 32.226 32.500 -0.096 0.000 0.779 127 K HN 0.520 nan 8.250 nan 0.000 0.484 128 F N 1.668 121.655 119.950 0.062 0.000 2.095 128 F HA -0.304 4.221 4.527 -0.004 0.000 0.298 128 F C 2.539 178.328 175.800 -0.018 0.000 1.104 128 F CA 1.174 59.208 58.000 0.057 0.000 1.232 128 F CB -0.120 38.920 39.000 0.067 0.000 0.987 128 F HN 0.068 nan 8.300 nan 0.000 0.475 129 A N -0.550 122.314 122.820 0.073 0.000 1.933 129 A HA -0.185 4.133 4.320 -0.004 0.000 0.218 129 A C 2.096 179.733 177.584 0.089 0.000 1.175 129 A CA 2.193 54.072 52.037 -0.263 0.000 0.628 129 A CB -1.242 17.442 19.000 -0.525 0.000 0.814 129 A HN 0.374 nan 8.150 nan 0.000 0.444 130 T N 0.381 115.005 114.554 0.117 0.000 2.746 130 T HA -0.099 4.249 4.350 -0.004 0.000 0.267 130 T C 1.799 176.610 174.700 0.185 0.000 1.039 130 T CA 1.516 63.706 62.100 0.150 0.000 1.142 130 T CB -0.415 68.525 68.868 0.120 0.000 0.866 130 T HN 0.434 nan 8.240 nan 0.000 0.444 131 I N 0.772 121.447 120.570 0.176 0.000 2.179 131 I HA -0.153 4.014 4.170 -0.004 0.000 0.242 131 I C 2.512 178.710 176.117 0.136 0.000 1.088 131 I CA 0.974 62.420 61.300 0.243 0.000 1.357 131 I CB -0.458 37.632 38.000 0.150 0.000 1.051 131 I HN 0.082 nan 8.210 nan 0.000 0.409 132 V N 0.975 120.957 119.914 0.114 0.000 2.295 132 V HA -0.284 3.833 4.120 -0.004 0.000 0.246 132 V C 2.720 178.896 176.094 0.136 0.000 1.049 132 V CA 1.953 64.347 62.300 0.158 0.000 1.024 132 V CB -1.029 30.934 31.823 0.233 0.000 0.648 132 V HN 0.493 nan 8.190 nan 0.000 0.447 133 A N 0.122 123.083 122.820 0.234 0.000 1.883 133 A HA -0.186 4.131 4.320 -0.004 0.000 0.217 133 A C 2.436 179.969 177.584 -0.084 0.000 1.186 133 A CA 2.344 54.415 52.037 0.056 0.000 0.624 133 A CB -0.873 18.196 19.000 0.116 0.000 0.822 133 A HN 0.586 nan 8.150 nan 0.000 0.444 134 A N -0.097 122.718 122.820 -0.008 0.000 1.902 134 A HA -0.241 4.076 4.320 -0.004 0.000 0.217 134 A C 2.020 179.479 177.584 -0.208 0.000 1.181 134 A CA 1.830 53.863 52.037 -0.006 0.000 0.623 134 A CB -0.920 18.233 19.000 0.256 0.000 0.818 134 A HN 0.761 nan 8.150 nan 0.000 0.443 135 N N -0.533 117.877 118.700 -0.483 0.000 2.069 135 N HA -0.245 4.492 4.740 -0.004 0.000 0.191 135 N C 1.955 177.257 175.510 -0.347 0.000 1.031 135 N CA 1.692 54.181 53.050 -0.936 0.000 0.852 135 N CB -0.190 37.559 38.487 -1.230 0.000 1.018 135 N HN 0.577 nan 8.380 nan 0.000 0.423 136 K N 0.656 120.852 120.400 -0.340 0.000 2.057 136 K HA -0.116 4.201 4.320 -0.004 0.000 0.207 136 K C 2.107 178.514 176.600 -0.322 0.000 1.049 136 K CA 0.896 56.839 56.287 -0.575 0.000 0.931 136 K CB 0.086 32.005 32.500 -0.967 0.000 0.714 136 K HN 0.120 nan 8.250 nan 0.000 0.440 137 R N 0.734 121.075 120.500 -0.264 0.000 2.081 137 R HA -0.096 4.242 4.340 -0.004 0.000 0.235 137 R C 2.417 178.644 176.300 -0.121 0.000 1.131 137 R CA 1.184 57.173 56.100 -0.186 0.000 0.960 137 R CB -0.815 29.394 30.300 -0.152 0.000 0.856 137 R HN 0.311 nan 8.270 nan 0.000 0.436 138 L N 0.783 121.942 121.223 -0.106 0.000 2.046 138 L HA -0.150 4.188 4.340 -0.004 0.000 0.208 138 L C 2.418 179.267 176.870 -0.034 0.000 1.077 138 L CA 1.406 56.219 54.840 -0.045 0.000 0.747 138 L CB -0.378 41.673 42.059 -0.012 0.000 0.896 138 L HN 0.126 nan 8.230 nan 0.000 0.432 139 K N 0.046 120.416 120.400 -0.049 0.000 2.280 139 K HA -0.149 4.168 4.320 -0.004 0.000 0.202 139 K C 1.464 178.049 176.600 -0.025 0.000 1.047 139 K CA 1.015 57.297 56.287 -0.010 0.000 0.942 139 K CB 0.030 32.563 32.500 0.054 0.000 0.739 139 K HN 0.395 nan 8.250 nan 0.000 0.457 140 E N -0.539 119.624 120.200 -0.061 0.000 2.479 140 E HA 0.049 4.396 4.350 -0.004 0.000 0.193 140 E C 0.430 176.997 176.600 -0.056 0.000 1.049 140 E CA 0.104 56.462 56.400 -0.071 0.000 0.870 140 E CB 0.647 30.277 29.700 -0.116 0.000 0.944 140 E HN 0.393 nan 8.360 nan 0.000 0.492 141 G N 2.111 110.887 108.800 -0.040 0.000 2.198 141 G HA2 -0.307 3.650 3.960 -0.004 0.000 0.257 141 G HA3 -0.307 3.650 3.960 -0.004 0.000 0.257 141 G C -0.042 174.837 174.900 -0.035 0.000 1.042 141 G CA 0.580 45.664 45.100 -0.027 0.000 0.791 141 G HN 0.163 nan 8.290 nan 0.000 0.502 142 K N -0.748 119.623 120.400 -0.049 0.000 2.349 142 K HA 0.607 4.925 4.320 -0.004 0.000 0.243 142 K C -0.399 176.175 176.600 -0.044 0.000 1.058 142 K CA -1.077 55.176 56.287 -0.056 0.000 0.871 142 K CB 1.348 33.795 32.500 -0.087 0.000 1.337 142 K HN 0.051 nan 8.250 nan 0.000 0.469 143 E N 1.816 121.990 120.200 -0.044 0.000 2.249 143 E HA 0.267 4.615 4.350 -0.004 0.000 0.280 143 E C -2.429 174.149 176.600 -0.037 0.000 1.016 143 E CA -2.126 54.259 56.400 -0.024 0.000 0.830 143 E CB 0.918 30.607 29.700 -0.019 0.000 1.081 143 E HN 0.235 nan 8.360 nan 0.000 0.395 144 P HA 0.046 nan 4.420 nan 0.000 0.267 144 P C -0.326 176.959 177.300 -0.025 0.000 1.200 144 P CA 0.456 63.559 63.100 0.005 0.000 0.772 144 P CB 0.437 32.198 31.700 0.101 0.000 0.855 145 I N 4.798 125.329 120.570 -0.065 0.000 2.354 145 I HA 0.288 4.456 4.170 -0.004 0.000 0.292 145 I C -2.038 174.075 176.117 -0.008 0.000 0.989 145 I CA -2.641 58.605 61.300 -0.091 0.000 1.188 145 I CB 1.529 39.357 38.000 -0.286 0.000 1.342 145 I HN 0.166 nan 8.210 nan 0.000 0.457 146 P HA 0.144 nan 4.420 nan 0.000 0.269 146 P C -2.472 174.916 177.300 0.147 0.000 1.209 146 P CA -0.830 62.320 63.100 0.082 0.000 0.776 146 P CB -0.168 31.577 31.700 0.076 0.000 0.876 147 P HA 0.121 nan 4.420 nan 0.000 0.267 147 P C -0.380 177.019 177.300 0.164 0.000 1.200 147 P CA 0.318 63.517 63.100 0.166 0.000 0.772 147 P CB 0.532 32.302 31.700 0.116 0.000 0.855 148 R N 2.248 122.837 120.500 0.150 0.000 2.215 148 R HA 0.140 4.477 4.340 -0.004 0.000 0.336 148 R C 0.896 177.202 176.300 0.010 0.000 0.996 148 R CA -0.218 55.884 56.100 0.003 0.000 0.847 148 R CB 0.602 30.756 30.300 -0.243 0.000 1.127 148 R HN 0.528 nan 8.270 nan 0.000 0.465 149 E N 1.299 121.511 120.200 0.020 0.000 2.347 149 E HA -0.170 4.177 4.350 -0.004 0.000 0.196 149 E C 0.862 177.474 176.600 0.019 0.000 1.008 149 E CA 0.920 57.339 56.400 0.032 0.000 0.852 149 E CB 0.259 29.979 29.700 0.033 0.000 0.783 149 E HN 0.610 nan 8.360 nan 0.000 0.505 150 D N 0.319 120.713 120.400 -0.009 0.000 2.347 150 D HA -0.093 4.544 4.640 -0.004 0.000 0.215 150 D C 0.694 176.989 176.300 -0.008 0.000 0.976 150 D CA 0.330 54.323 54.000 -0.013 0.000 0.884 150 D CB 0.124 40.903 40.800 -0.035 0.000 0.915 150 D HN 0.149 nan 8.370 nan 0.000 0.526 151 L N 1.420 122.637 121.223 -0.011 0.000 2.360 151 L HA 0.209 4.546 4.340 -0.004 0.000 0.271 151 L C 1.014 177.924 176.870 0.067 0.000 1.057 151 L CA -0.939 53.906 54.840 0.009 0.000 0.803 151 L CB 1.681 43.727 42.059 -0.021 0.000 1.207 151 L HN -0.028 nan 8.230 nan 0.000 0.445 152 S N -1.056 114.699 115.700 0.093 0.000 2.580 152 S HA -0.070 4.397 4.470 -0.004 0.000 0.266 152 S C 1.026 175.746 174.600 0.200 0.000 1.354 152 S CA -0.078 58.214 58.200 0.153 0.000 1.008 152 S CB 0.548 63.844 63.200 0.160 0.000 0.898 152 S HN 0.726 nan 8.310 nan 0.000 0.555 153 H N 1.714 120.891 119.070 0.179 0.000 2.319 153 H HA -0.093 4.460 4.556 -0.004 0.000 0.297 153 H C 2.202 177.651 175.328 0.201 0.000 1.097 153 H CA 2.627 58.800 56.048 0.208 0.000 1.285 153 H CB -0.839 29.119 29.762 0.326 0.000 1.368 153 H HN 0.785 nan 8.280 nan 0.000 0.495 154 A N 0.591 123.574 122.820 0.271 0.000 1.858 154 A HA -0.107 4.210 4.320 -0.004 0.000 0.216 154 A C 2.619 180.314 177.584 0.185 0.000 1.190 154 A CA 2.011 54.171 52.037 0.205 0.000 0.617 154 A CB -1.415 17.704 19.000 0.199 0.000 0.827 154 A HN 0.615 nan 8.150 nan 0.000 0.443 155 A N -0.065 122.845 122.820 0.150 0.000 1.898 155 A HA -0.188 4.129 4.320 -0.004 0.000 0.216 155 A C 1.961 179.626 177.584 0.136 0.000 1.181 155 A CA 2.064 54.172 52.037 0.117 0.000 0.620 155 A CB -0.749 18.301 19.000 0.083 0.000 0.819 155 A HN 0.633 nan 8.150 nan 0.000 0.442 156 N N -1.154 117.627 118.700 0.136 0.000 2.188 156 N HA -0.156 4.581 4.740 -0.004 0.000 0.184 156 N C 1.395 177.034 175.510 0.216 0.000 1.018 156 N CA 1.553 54.710 53.050 0.179 0.000 0.858 156 N CB -0.384 38.176 38.487 0.123 0.000 0.989 156 N HN 0.350 nan 8.380 nan 0.000 0.426 157 F N 1.172 121.097 119.950 -0.042 0.000 2.095 157 F HA -0.070 4.455 4.527 -0.004 0.000 0.298 157 F C 1.754 177.580 175.800 0.044 0.000 1.104 157 F CA 1.311 59.281 58.000 -0.051 0.000 1.232 157 F CB -0.678 38.248 39.000 -0.124 0.000 0.987 157 F HN 0.080 nan 8.300 nan 0.000 0.475 158 L N -1.158 120.024 121.223 -0.068 0.000 2.083 158 L HA -0.246 4.092 4.340 -0.004 0.000 0.209 158 L C 2.464 179.252 176.870 -0.137 0.000 1.083 158 L CA 1.633 56.367 54.840 -0.176 0.000 0.752 158 L CB -1.141 40.897 42.059 -0.035 0.000 0.899 158 L HN 0.263 nan 8.230 nan 0.000 0.433 159 Y N 0.836 121.070 120.300 -0.109 0.000 2.114 159 Y HA -0.269 4.279 4.550 -0.003 0.000 0.284 159 Y C 2.559 178.396 175.900 -0.105 0.000 1.143 159 Y CA 1.645 59.690 58.100 -0.091 0.000 1.135 159 Y CB -0.291 38.146 38.460 -0.040 0.000 0.980 159 Y HN 0.019 nan 8.280 nan 0.000 0.499 160 M N -0.294 119.124 119.600 -0.303 0.000 2.279 160 M HA -0.138 4.339 4.480 -0.004 0.000 0.264 160 M C 2.312 178.407 176.300 -0.340 0.000 1.062 160 M CA 1.547 56.629 55.300 -0.365 0.000 1.099 160 M CB -0.381 32.182 32.600 -0.062 0.000 1.394 160 M HN 0.475 nan 8.290 nan 0.000 0.426 161 A N 0.198 122.801 122.820 -0.362 0.000 1.935 161 A HA -0.012 4.306 4.320 -0.004 0.000 0.214 161 A C 1.721 179.012 177.584 -0.488 0.000 1.178 161 A CA 1.030 52.797 52.037 -0.450 0.000 0.640 161 A CB -0.182 18.451 19.000 -0.610 0.000 0.825 161 A HN 0.429 nan 8.150 nan 0.000 0.447 162 N N -1.469 116.964 118.700 -0.445 0.000 2.220 162 N HA 0.159 4.896 4.740 -0.004 0.000 0.195 162 N C 1.138 176.474 175.510 -0.291 0.000 1.123 162 N CA 0.975 53.797 53.050 -0.380 0.000 0.874 162 N CB 0.818 39.096 38.487 -0.347 0.000 0.995 162 N HN 0.567 nan 8.380 nan 0.000 0.498 163 G N 0.877 109.469 108.800 -0.347 0.000 2.184 163 G HA2 -0.269 3.689 3.960 -0.004 0.000 0.264 163 G HA3 -0.269 3.689 3.960 -0.004 0.000 0.264 163 G C 0.055 174.863 174.900 -0.155 0.000 0.975 163 G CA 0.793 45.708 45.100 -0.308 0.000 0.642 163 G HN 0.443 nan 8.290 nan 0.000 0.536 164 V N -2.886 116.984 119.914 -0.073 0.000 2.760 164 V HA 0.802 4.919 4.120 -0.004 0.000 0.309 164 V C 0.028 176.231 176.094 0.181 0.000 1.077 164 V CA -0.850 61.497 62.300 0.078 0.000 0.910 164 V CB 1.928 33.749 31.823 -0.004 0.000 1.008 164 V HN 0.496 nan 8.190 nan 0.000 0.424 165 E N 5.638 125.970 120.200 0.220 0.000 2.452 165 E HA 0.240 4.588 4.350 -0.004 0.000 0.261 165 E C -2.105 174.527 176.600 0.053 0.000 0.987 165 E CA -1.063 55.405 56.400 0.114 0.000 0.926 165 E CB 0.864 30.557 29.700 -0.011 0.000 0.934 165 E HN 0.766 nan 8.360 nan 0.000 0.452 166 P HA 0.030 nan 4.420 nan 0.000 0.279 166 P C -0.823 176.485 177.300 0.013 0.000 1.252 166 P CA -0.564 62.547 63.100 0.018 0.000 0.811 166 P CB 1.210 32.926 31.700 0.026 0.000 1.035 167 S N 1.391 117.094 115.700 0.006 0.000 2.573 167 S HA 0.108 4.575 4.470 -0.004 0.000 0.277 167 S C -1.652 172.956 174.600 0.013 0.000 1.346 167 S CA -0.667 57.536 58.200 0.005 0.000 1.034 167 S CB -0.429 62.771 63.200 -0.000 0.000 0.879 167 S HN 0.280 nan 8.310 nan 0.000 0.528 168 P HA -0.110 nan 4.420 nan 0.000 0.217 168 P C 0.916 178.230 177.300 0.024 0.000 1.148 168 P CA 1.325 64.437 63.100 0.020 0.000 0.828 168 P CB 0.022 31.731 31.700 0.014 0.000 0.783 169 E N -0.934 119.276 120.200 0.017 0.000 2.046 169 E HA -0.151 4.196 4.350 -0.004 0.000 0.190 169 E C 2.200 178.814 176.600 0.023 0.000 0.982 169 E CA 0.911 57.320 56.400 0.015 0.000 0.800 169 E CB -0.812 28.890 29.700 0.004 0.000 0.756 169 E HN 0.227 nan 8.360 nan 0.000 0.449 170 Q N 0.237 120.050 119.800 0.022 0.000 2.135 170 Q HA -0.106 4.232 4.340 -0.004 0.000 0.204 170 Q C 2.251 178.284 176.000 0.056 0.000 0.981 170 Q CA 1.527 57.350 55.803 0.033 0.000 0.856 170 Q CB -0.398 28.352 28.738 0.021 0.000 0.902 170 Q HN 0.323 nan 8.270 nan 0.000 0.425 171 A N 1.125 123.979 122.820 0.056 0.000 1.902 171 A HA -0.186 4.131 4.320 -0.004 0.000 0.217 171 A C 2.153 179.788 177.584 0.086 0.000 1.181 171 A CA 1.334 53.418 52.037 0.079 0.000 0.623 171 A CB -0.458 18.585 19.000 0.072 0.000 0.818 171 A HN 0.239 nan 8.150 nan 0.000 0.443 172 R N -1.269 119.271 120.500 0.067 0.000 2.120 172 R HA -0.092 4.245 4.340 -0.004 0.000 0.234 172 R C 2.045 178.384 176.300 0.065 0.000 1.123 172 R CA 1.280 57.420 56.100 0.066 0.000 0.975 172 R CB -0.405 29.922 30.300 0.045 0.000 0.866 172 R HN 0.510 nan 8.270 nan 0.000 0.446 173 L N 0.365 121.623 121.223 0.058 0.000 2.044 173 L HA -0.101 4.236 4.340 -0.004 0.000 0.205 173 L C 2.200 179.120 176.870 0.084 0.000 1.075 173 L CA 1.663 56.535 54.840 0.053 0.000 0.747 173 L CB -0.432 41.650 42.059 0.038 0.000 0.903 173 L HN 0.067 nan 8.230 nan 0.000 0.435 174 M N -0.303 119.365 119.600 0.113 0.000 2.159 174 M HA -0.179 4.298 4.480 -0.004 0.000 0.263 174 M C 1.818 178.197 176.300 0.132 0.000 1.063 174 M CA 1.921 57.312 55.300 0.151 0.000 1.110 174 M CB -0.747 31.962 32.600 0.182 0.000 1.374 174 M HN 0.420 nan 8.290 nan 0.000 0.411 175 D N -0.326 120.153 120.400 0.131 0.000 2.097 175 D HA -0.067 4.570 4.640 -0.004 0.000 0.195 175 D C 1.894 178.287 176.300 0.156 0.000 0.989 175 D CA 1.820 55.913 54.000 0.155 0.000 0.827 175 D CB -0.143 40.753 40.800 0.160 0.000 0.966 175 D HN 0.450 nan 8.370 nan 0.000 0.456 176 A N 0.515 123.405 122.820 0.118 0.000 1.902 176 A HA 0.021 4.339 4.320 -0.004 0.000 0.217 176 A C 2.367 180.018 177.584 0.111 0.000 1.181 176 A CA 2.241 54.337 52.037 0.097 0.000 0.623 176 A CB -1.122 17.910 19.000 0.052 0.000 0.818 176 A HN 0.308 nan 8.150 nan 0.000 0.443 177 A N -0.027 122.864 122.820 0.118 0.000 1.873 177 A HA -0.138 4.179 4.320 -0.004 0.000 0.218 177 A C 2.199 179.934 177.584 0.252 0.000 1.193 177 A CA 1.687 53.831 52.037 0.178 0.000 0.629 177 A CB -0.761 18.357 19.000 0.197 0.000 0.826 177 A HN 0.490 nan 8.150 nan 0.000 0.447 178 L N -0.712 120.586 121.223 0.126 0.000 2.012 178 L HA -0.227 4.111 4.340 -0.004 0.000 0.210 178 L C 2.568 179.599 176.870 0.268 0.000 1.073 178 L CA 1.623 56.466 54.840 0.006 0.000 0.748 178 L CB -0.622 41.193 42.059 -0.407 0.000 0.891 178 L HN 0.394 nan 8.230 nan 0.000 0.431 179 I N -0.267 120.505 120.570 0.336 0.000 2.208 179 I HA -0.335 3.833 4.170 -0.004 0.000 0.245 179 I C 2.413 178.712 176.117 0.302 0.000 1.097 179 I CA 1.425 62.953 61.300 0.380 0.000 1.363 179 I CB -0.251 37.903 38.000 0.257 0.000 1.051 179 I HN 0.243 nan 8.210 nan 0.000 0.413 180 L N -0.476 120.845 121.223 0.163 0.000 2.201 180 L HA -0.197 4.140 4.340 -0.004 0.000 0.212 180 L C 1.784 178.607 176.870 -0.078 0.000 1.105 180 L CA 1.246 56.081 54.840 -0.009 0.000 0.775 180 L CB -0.607 41.366 42.059 -0.142 0.000 0.913 180 L HN 0.357 nan 8.230 nan 0.000 0.440 181 H N -1.558 117.547 119.070 0.058 0.000 2.586 181 H HA 0.251 4.805 4.556 -0.004 0.000 0.273 181 H C 1.973 177.407 175.328 0.177 0.000 0.997 181 H CA 0.424 56.463 56.048 -0.016 0.000 1.177 181 H CB 0.289 29.862 29.762 -0.315 0.000 1.471 181 H HN 0.177 nan 8.280 nan 0.000 0.538 182 A N 0.374 123.409 122.820 0.357 0.000 1.978 182 A HA -0.094 4.224 4.320 -0.004 0.000 0.220 182 A C 0.812 178.422 177.584 0.044 0.000 1.170 182 A CA 1.660 53.853 52.037 0.259 0.000 0.636 182 A CB 0.076 19.273 19.000 0.327 0.000 0.810 182 A HN 0.392 nan 8.150 nan 0.000 0.448 183 E N -2.340 117.891 120.200 0.051 0.000 2.363 183 E HA 0.417 4.764 4.350 -0.004 0.000 0.281 183 E C -1.085 175.643 176.600 0.212 0.000 0.953 183 E CA -0.574 55.767 56.400 -0.098 0.000 0.778 183 E CB 0.621 29.918 29.700 -0.672 0.000 1.220 183 E HN 0.237 nan 8.360 nan 0.000 0.431 184 H N 3.364 122.484 119.070 0.083 0.000 3.385 184 H HA 0.345 4.898 4.556 -0.004 0.000 0.205 184 H C 0.338 175.685 175.328 0.032 0.000 1.317 184 H CA 0.416 56.544 56.048 0.133 0.000 1.289 184 H CB 0.175 30.078 29.762 0.236 0.000 2.427 184 H HN 0.947 nan 8.280 nan 0.000 0.522 185 G N 0.881 109.609 108.800 -0.121 0.000 2.575 185 G HA2 -0.349 3.608 3.960 -0.004 0.000 0.267 185 G HA3 -0.349 3.608 3.960 -0.004 0.000 0.267 185 G C -0.156 174.404 174.900 -0.568 0.000 1.264 185 G CA 0.298 45.201 45.100 -0.329 0.000 0.935 185 G HN 0.290 nan 8.290 nan 0.000 0.568 186 F N 2.822 122.753 119.950 -0.031 0.000 2.894 186 F HA 0.299 4.824 4.527 -0.004 0.000 0.310 186 F C 1.343 177.174 175.800 0.051 0.000 1.204 186 F CA -0.157 57.862 58.000 0.032 0.000 1.290 186 F CB -0.725 38.379 39.000 0.173 0.000 1.317 186 F HN 0.638 nan 8.300 nan 0.000 0.545 187 N N 0.106 118.889 118.700 0.139 0.000 2.231 187 N HA 0.111 4.848 4.740 -0.004 0.000 0.223 187 N C 1.446 176.987 175.510 0.052 0.000 1.329 187 N CA 0.356 53.452 53.050 0.077 0.000 0.889 187 N CB 0.498 39.089 38.487 0.174 0.000 1.125 187 N HN 0.160 nan 8.380 nan 0.000 0.447 188 A N 0.346 123.029 122.820 -0.228 0.000 1.884 188 A HA -0.281 4.036 4.320 -0.004 0.000 0.219 188 A C 2.299 179.962 177.584 0.131 0.000 1.197 188 A CA 2.693 54.677 52.037 -0.088 0.000 0.637 188 A CB -1.743 17.086 19.000 -0.285 0.000 0.827 188 A HN 0.870 nan 8.150 nan 0.000 0.450 189 S N -1.333 114.555 115.700 0.313 0.000 2.355 189 S HA -0.149 4.318 4.470 -0.004 0.000 0.222 189 S C 1.896 176.588 174.600 0.153 0.000 1.031 189 S CA 1.915 60.311 58.200 0.326 0.000 0.993 189 S CB -1.327 62.245 63.200 0.621 0.000 0.859 189 S HN 0.491 nan 8.310 nan 0.000 0.453 190 T N 1.689 116.469 114.554 0.377 0.000 2.720 190 T HA -0.019 4.329 4.350 -0.004 0.000 0.268 190 T C 1.277 176.093 174.700 0.193 0.000 1.037 190 T CA 1.513 63.760 62.100 0.245 0.000 1.144 190 T CB -0.629 68.295 68.868 0.093 0.000 0.864 190 T HN 0.508 nan 8.240 nan 0.000 0.444 191 F N 1.659 121.673 119.950 0.107 0.000 2.102 191 F HA -0.195 4.330 4.527 -0.005 0.000 0.298 191 F C 2.480 178.239 175.800 -0.069 0.000 1.105 191 F CA 1.275 59.317 58.000 0.070 0.000 1.239 191 F CB -0.404 38.605 39.000 0.014 0.000 0.991 191 F HN 0.066 nan 8.300 nan 0.000 0.474 192 T N 0.752 115.170 114.554 -0.226 0.000 2.684 192 T HA -0.241 4.107 4.350 -0.004 0.000 0.267 192 T C 2.147 176.656 174.700 -0.318 0.000 1.036 192 T CA 1.386 63.277 62.100 -0.348 0.000 1.148 192 T CB -0.822 67.930 68.868 -0.193 0.000 0.863 192 T HN 0.426 nan 8.240 nan 0.000 0.436 193 A N 1.731 124.388 122.820 -0.272 0.000 1.873 193 A HA -0.101 4.216 4.320 -0.004 0.000 0.218 193 A C 2.242 179.747 177.584 -0.132 0.000 1.193 193 A CA 1.404 53.293 52.037 -0.247 0.000 0.629 193 A CB -0.711 18.090 19.000 -0.331 0.000 0.826 193 A HN 0.413 nan 8.150 nan 0.000 0.447 194 I N -0.155 120.341 120.570 -0.125 0.000 2.315 194 I HA -0.196 3.972 4.170 -0.004 0.000 0.248 194 I C 2.956 178.913 176.117 -0.267 0.000 1.117 194 I CA 1.229 62.442 61.300 -0.146 0.000 1.404 194 I CB -1.745 36.144 38.000 -0.186 0.000 1.071 194 I HN 0.372 nan 8.210 nan 0.000 0.419 195 A N 1.334 123.873 122.820 -0.468 0.000 1.873 195 A HA -0.237 4.081 4.320 -0.004 0.000 0.218 195 A C 2.608 180.043 177.584 -0.248 0.000 1.193 195 A CA 2.631 54.372 52.037 -0.493 0.000 0.629 195 A CB -0.938 17.633 19.000 -0.714 0.000 0.826 195 A HN 0.422 nan 8.150 nan 0.000 0.447 196 A N -1.545 121.163 122.820 -0.187 0.000 1.877 196 A HA -0.052 4.265 4.320 -0.004 0.000 0.216 196 A C 2.129 179.711 177.584 -0.002 0.000 1.186 196 A CA 1.604 53.588 52.037 -0.089 0.000 0.620 196 A CB -0.756 18.199 19.000 -0.074 0.000 0.822 196 A HN 0.794 nan 8.150 nan 0.000 0.443 197 F N 1.850 121.742 119.950 -0.097 0.000 2.365 197 F HA -0.141 4.383 4.527 -0.005 0.000 0.300 197 F C 2.495 178.317 175.800 0.036 0.000 1.090 197 F CA 1.631 59.620 58.000 -0.019 0.000 1.408 197 F CB -0.064 38.942 39.000 0.010 0.000 1.060 197 F HN 0.313 nan 8.300 nan 0.000 0.534 198 S N -0.969 114.710 115.700 -0.035 0.000 2.500 198 S HA -0.204 4.263 4.470 -0.004 0.000 0.239 198 S C 1.773 176.306 174.600 -0.112 0.000 0.989 198 S CA 1.268 59.461 58.200 -0.011 0.000 0.951 198 S CB -1.451 61.769 63.200 0.034 0.000 0.759 198 S HN 0.569 nan 8.310 nan 0.000 0.523 199 T N -1.572 112.895 114.554 -0.145 0.000 3.107 199 T HA 0.300 4.647 4.350 -0.004 0.000 0.249 199 T C 0.355 174.953 174.700 -0.171 0.000 1.096 199 T CA 0.305 62.331 62.100 -0.124 0.000 1.012 199 T CB -0.732 68.085 68.868 -0.085 0.000 0.977 199 T HN 0.533 nan 8.240 nan 0.000 0.527 200 E N 0.383 120.385 120.200 -0.330 0.000 2.791 200 E HA -0.177 4.170 4.350 -0.004 0.000 0.271 200 E C 0.124 176.626 176.600 -0.163 0.000 1.044 200 E CA 0.638 56.816 56.400 -0.370 0.000 0.814 200 E CB -2.120 27.441 29.700 -0.231 0.000 1.400 200 E HN 0.627 nan 8.360 nan 0.000 0.423 201 T N 0.937 115.435 114.554 -0.092 0.000 2.748 201 T HA 0.036 4.384 4.350 -0.004 0.000 0.304 201 T C 0.361 175.123 174.700 0.103 0.000 1.041 201 T CA -0.001 62.106 62.100 0.013 0.000 1.033 201 T CB 0.566 69.450 68.868 0.026 0.000 0.995 201 T HN 0.296 nan 8.240 nan 0.000 0.536 202 D N 2.072 122.544 120.400 0.120 0.000 2.360 202 D HA -0.022 4.616 4.640 -0.004 0.000 0.242 202 D C 1.464 177.847 176.300 0.139 0.000 1.184 202 D CA -0.633 53.459 54.000 0.153 0.000 0.930 202 D CB 0.677 41.595 40.800 0.197 0.000 1.161 202 D HN 0.364 nan 8.370 nan 0.000 0.447 203 L N 1.121 122.351 121.223 0.012 0.000 2.042 203 L HA -0.221 4.116 4.340 -0.004 0.000 0.210 203 L C 2.153 178.940 176.870 -0.138 0.000 1.076 203 L CA 1.552 56.309 54.840 -0.139 0.000 0.749 203 L CB -1.031 40.814 42.059 -0.356 0.000 0.893 203 L HN 0.496 nan 8.230 nan 0.000 0.432 204 Y N -1.099 119.272 120.300 0.118 0.000 2.242 204 Y HA -0.149 4.399 4.550 -0.005 0.000 0.291 204 Y C 2.698 178.654 175.900 0.094 0.000 1.137 204 Y CA 1.240 59.422 58.100 0.137 0.000 1.181 204 Y CB -0.976 37.565 38.460 0.136 0.000 0.989 204 Y HN 0.146 nan 8.280 nan 0.000 0.527 205 S N 0.202 116.031 115.700 0.215 0.000 2.359 205 S HA -0.258 4.209 4.470 -0.004 0.000 0.224 205 S C 2.400 177.032 174.600 0.052 0.000 1.035 205 S CA 1.175 59.444 58.200 0.115 0.000 1.018 205 S CB -0.754 62.500 63.200 0.091 0.000 0.876 205 S HN 0.545 nan 8.310 nan 0.000 0.448 206 A N 1.718 124.568 122.820 0.049 0.000 1.908 206 A HA -0.083 4.234 4.320 -0.004 0.000 0.218 206 A C 1.989 179.503 177.584 -0.117 0.000 1.181 206 A CA 1.308 53.334 52.037 -0.017 0.000 0.627 206 A CB -0.614 18.408 19.000 0.037 0.000 0.818 206 A HN 0.421 nan 8.150 nan 0.000 0.445 207 I N 0.058 120.594 120.570 -0.058 0.000 2.353 207 I HA -0.130 4.038 4.170 -0.004 0.000 0.248 207 I C 2.400 178.487 176.117 -0.050 0.000 1.119 207 I CA 1.742 62.991 61.300 -0.087 0.000 1.417 207 I CB -2.007 36.076 38.000 0.140 0.000 1.078 207 I HN 0.233 nan 8.210 nan 0.000 0.421 208 T N 1.523 116.107 114.554 0.051 0.000 2.759 208 T HA -0.126 4.222 4.350 -0.004 0.000 0.269 208 T C 2.066 176.733 174.700 -0.055 0.000 1.042 208 T CA 1.537 63.664 62.100 0.045 0.000 1.140 208 T CB -0.213 68.699 68.868 0.074 0.000 0.864 208 T HN 0.446 nan 8.240 nan 0.000 0.455 209 A N 1.347 124.104 122.820 -0.106 0.000 1.898 209 A HA 0.240 4.558 4.320 -0.004 0.000 0.216 209 A C 2.654 180.090 177.584 -0.247 0.000 1.181 209 A CA 1.669 53.617 52.037 -0.148 0.000 0.620 209 A CB -1.072 17.840 19.000 -0.146 0.000 0.819 209 A HN 0.496 nan 8.150 nan 0.000 0.442 210 A N -0.449 122.096 122.820 -0.457 0.000 1.877 210 A HA -0.017 4.301 4.320 -0.004 0.000 0.216 210 A C 2.232 179.480 177.584 -0.561 0.000 1.186 210 A CA 1.830 53.382 52.037 -0.808 0.000 0.620 210 A CB -1.015 16.814 19.000 -1.952 0.000 0.822 210 A HN 0.387 nan 8.150 nan 0.000 0.443 211 V N -0.012 119.668 119.914 -0.390 0.000 2.287 211 V HA -0.284 3.834 4.120 -0.004 0.000 0.248 211 V C 3.078 179.167 176.094 -0.008 0.000 1.053 211 V CA 2.010 64.311 62.300 0.002 0.000 1.027 211 V CB -1.341 30.556 31.823 0.124 0.000 0.646 211 V HN 0.630 nan 8.190 nan 0.000 0.447 212 A N -0.659 122.130 122.820 -0.052 0.000 1.917 212 A HA -0.284 4.033 4.320 -0.004 0.000 0.219 212 A C 2.567 180.132 177.584 -0.031 0.000 1.182 212 A CA 2.576 54.588 52.037 -0.042 0.000 0.633 212 A CB -0.750 18.218 19.000 -0.053 0.000 0.819 212 A HN 0.519 nan 8.150 nan 0.000 0.448 213 S N -1.156 114.525 115.700 -0.032 0.000 2.377 213 S HA -0.060 4.408 4.470 -0.004 0.000 0.223 213 S C 1.885 176.555 174.600 0.117 0.000 1.030 213 S CA 1.118 59.340 58.200 0.037 0.000 0.970 213 S CB -0.398 62.822 63.200 0.034 0.000 0.830 213 S HN 0.457 nan 8.310 nan 0.000 0.473 214 L N 2.377 123.648 121.223 0.078 0.000 2.187 214 L HA 0.044 4.381 4.340 -0.004 0.000 0.213 214 L C 2.240 179.050 176.870 -0.101 0.000 1.100 214 L CA 1.886 56.668 54.840 -0.097 0.000 0.765 214 L CB -0.635 41.405 42.059 -0.032 0.000 0.904 214 L HN 0.304 nan 8.230 nan 0.000 0.437 215 K N -0.185 120.199 120.400 -0.027 0.000 2.209 215 K HA -0.046 4.272 4.320 -0.004 0.000 0.204 215 K C 0.927 177.493 176.600 -0.056 0.000 1.048 215 K CA 0.647 56.899 56.287 -0.058 0.000 0.940 215 K CB -0.470 31.972 32.500 -0.097 0.000 0.729 215 K HN 0.447 nan 8.250 nan 0.000 0.451 216 G N 2.092 110.893 108.800 0.001 0.000 2.380 216 G HA2 0.014 3.971 3.960 -0.004 0.000 0.242 216 G HA3 0.014 3.971 3.960 -0.004 0.000 0.242 216 G C -1.653 173.284 174.900 0.063 0.000 1.298 216 G CA -1.068 44.049 45.100 0.028 0.000 0.878 216 G HN 0.165 nan 8.290 nan 0.000 0.542 217 P HA -0.137 nan 4.420 nan 0.000 0.221 217 P C 1.383 178.752 177.300 0.115 0.000 1.145 217 P CA 0.850 63.998 63.100 0.082 0.000 0.795 217 P CB 0.298 32.035 31.700 0.061 0.000 0.775 218 R N -2.318 118.249 120.500 0.113 0.000 2.276 218 R HA -0.035 4.302 4.340 -0.004 0.000 0.203 218 R C 1.877 178.287 176.300 0.184 0.000 1.017 218 R CA 0.613 56.785 56.100 0.119 0.000 1.010 218 R CB -0.283 30.064 30.300 0.079 0.000 0.900 218 R HN 0.378 nan 8.270 nan 0.000 0.469 219 H N -1.556 117.559 119.070 0.075 0.000 5.104 219 H HA 0.249 4.803 4.556 -0.004 0.000 0.167 219 H C 1.596 177.010 175.328 0.143 0.000 1.341 219 H CA 0.614 56.715 56.048 0.089 0.000 0.513 219 H CB -0.504 29.290 29.762 0.053 0.000 1.576 219 H HN -0.092 nan 8.280 nan 0.000 0.320 220 G N -0.519 108.114 108.800 -0.278 0.000 2.442 220 G HA2 -0.198 3.760 3.960 -0.004 0.000 0.219 220 G HA3 -0.198 3.760 3.960 -0.004 0.000 0.219 220 G C 1.549 176.531 174.900 0.136 0.000 1.141 220 G CA 0.831 45.809 45.100 -0.203 0.000 0.763 220 G HN 0.632 nan 8.290 nan 0.000 0.554 221 G N 0.671 109.527 108.800 0.094 0.000 2.586 221 G HA2 0.134 4.091 3.960 -0.004 0.000 0.215 221 G HA3 0.134 4.091 3.960 -0.004 0.000 0.215 221 G C 1.784 176.788 174.900 0.173 0.000 1.128 221 G CA 1.175 46.352 45.100 0.128 0.000 0.774 221 G HN 0.630 nan 8.290 nan 0.000 0.543 222 A N 1.148 124.091 122.820 0.204 0.000 2.067 222 A HA -0.062 4.255 4.320 -0.004 0.000 0.219 222 A C 2.272 179.996 177.584 0.234 0.000 1.158 222 A CA 1.453 53.614 52.037 0.207 0.000 0.661 222 A CB -0.284 18.848 19.000 0.220 0.000 0.801 222 A HN 0.350 nan 8.150 nan 0.000 0.452 223 N N 1.008 119.887 118.700 0.298 0.000 2.018 223 N HA -0.234 4.503 4.740 -0.004 0.000 0.196 223 N C 1.721 177.474 175.510 0.405 0.000 1.043 223 N CA 2.053 55.320 53.050 0.362 0.000 0.856 223 N CB -0.617 38.156 38.487 0.477 0.000 1.042 223 N HN 0.876 nan 8.380 nan 0.000 0.423 224 E N 0.491 120.887 120.200 0.326 0.000 2.158 224 E HA 0.083 4.431 4.350 -0.004 0.000 0.191 224 E C 1.880 178.547 176.600 0.111 0.000 0.982 224 E CA 0.913 57.412 56.400 0.165 0.000 0.823 224 E CB -0.187 29.520 29.700 0.012 0.000 0.766 224 E HN 0.269 nan 8.360 nan 0.000 0.468 225 A N 1.675 124.572 122.820 0.128 0.000 1.972 225 A HA -0.090 4.227 4.320 -0.004 0.000 0.219 225 A C 2.471 180.109 177.584 0.090 0.000 1.169 225 A CA 1.256 53.355 52.037 0.102 0.000 0.635 225 A CB -0.687 18.384 19.000 0.118 0.000 0.810 225 A HN 0.189 nan 8.150 nan 0.000 0.446 226 V N -0.828 119.148 119.914 0.104 0.000 2.427 226 V HA -0.257 3.861 4.120 -0.004 0.000 0.248 226 V C 2.526 178.611 176.094 -0.016 0.000 1.051 226 V CA 2.270 64.591 62.300 0.036 0.000 1.048 226 V CB -0.555 31.275 31.823 0.012 0.000 0.666 226 V HN 0.649 nan 8.190 nan 0.000 0.456 227 M N -0.062 119.577 119.600 0.065 0.000 2.200 227 M HA -0.032 4.446 4.480 -0.004 0.000 0.265 227 M C 2.159 178.449 176.300 -0.017 0.000 1.066 227 M CA 1.667 57.002 55.300 0.059 0.000 1.127 227 M CB -0.588 32.122 32.600 0.183 0.000 1.379 227 M HN 0.107 nan 8.290 nan 0.000 0.420 228 R N -0.768 119.725 120.500 -0.012 0.000 2.120 228 R HA -0.132 4.205 4.340 -0.004 0.000 0.234 228 R C 2.313 178.580 176.300 -0.055 0.000 1.123 228 R CA 1.806 57.892 56.100 -0.023 0.000 0.975 228 R CB -0.615 29.690 30.300 0.008 0.000 0.866 228 R HN 0.508 nan 8.270 nan 0.000 0.446 229 M N 0.707 120.261 119.600 -0.077 0.000 2.117 229 M HA -0.174 4.304 4.480 -0.004 0.000 0.262 229 M C 1.880 177.936 176.300 -0.408 0.000 1.065 229 M CA 1.819 56.985 55.300 -0.223 0.000 1.114 229 M CB -0.015 32.475 32.600 -0.182 0.000 1.361 229 M HN 0.099 nan 8.290 nan 0.000 0.408 230 I N 0.192 120.598 120.570 -0.274 0.000 2.286 230 I HA -0.298 3.870 4.170 -0.004 0.000 0.248 230 I C 2.253 178.244 176.117 -0.211 0.000 1.115 230 I CA 1.325 62.468 61.300 -0.262 0.000 1.392 230 I CB -0.523 37.382 38.000 -0.159 0.000 1.065 230 I HN 0.464 nan 8.210 nan 0.000 0.418 231 Q N 0.218 119.932 119.800 -0.144 0.000 2.311 231 Q HA -0.176 4.161 4.340 -0.004 0.000 0.203 231 Q C 1.874 177.814 176.000 -0.099 0.000 0.954 231 Q CA 0.800 56.547 55.803 -0.094 0.000 0.885 231 Q CB -0.044 28.662 28.738 -0.053 0.000 0.963 231 Q HN 0.529 nan 8.270 nan 0.000 0.471 232 E N 0.794 120.907 120.200 -0.146 0.000 2.371 232 E HA -0.054 4.294 4.350 -0.004 0.000 0.194 232 E C 1.578 178.057 176.600 -0.201 0.000 1.012 232 E CA 0.195 56.542 56.400 -0.088 0.000 0.860 232 E CB 0.274 29.991 29.700 0.027 0.000 0.811 232 E HN 0.348 nan 8.360 nan 0.000 0.502 233 I N -0.615 119.704 120.570 -0.419 0.000 2.703 233 I HA 0.076 4.243 4.170 -0.004 0.000 0.259 233 I C 1.950 177.977 176.117 -0.151 0.000 1.151 233 I CA 0.627 61.692 61.300 -0.393 0.000 1.470 233 I CB 0.001 37.688 38.000 -0.522 0.000 1.112 233 I HN 0.347 nan 8.210 nan 0.000 0.437 234 G N 1.501 110.223 108.800 -0.130 0.000 4.825 234 G HA2 -0.363 3.594 3.960 -0.004 0.000 0.224 234 G HA3 -0.363 3.594 3.960 -0.004 0.000 0.224 234 G C 0.666 175.536 174.900 -0.050 0.000 1.356 234 G CA 0.821 45.883 45.100 -0.064 0.000 0.966 234 G HN 0.507 nan 8.290 nan 0.000 0.690 235 T N -1.503 113.029 114.554 -0.038 0.000 2.916 235 T HA 0.738 5.086 4.350 -0.004 0.000 0.292 235 T C -1.698 172.990 174.700 -0.020 0.000 1.064 235 T CA -0.668 61.420 62.100 -0.020 0.000 1.011 235 T CB 3.109 71.975 68.868 -0.002 0.000 1.152 235 T HN 0.237 nan 8.240 nan 0.000 0.510 236 P HA 0.063 nan 4.420 nan 0.000 0.234 236 P C 0.355 177.664 177.300 0.014 0.000 1.167 236 P CA 0.698 63.796 63.100 -0.003 0.000 0.763 236 P CB 0.100 31.802 31.700 0.003 0.000 0.835 237 E N -0.455 119.755 120.200 0.018 0.000 2.437 237 E HA 0.119 4.466 4.350 -0.004 0.000 0.189 237 E C 1.374 177.999 176.600 0.042 0.000 1.054 237 E CA 0.174 56.591 56.400 0.028 0.000 0.874 237 E CB -0.023 29.691 29.700 0.023 0.000 1.011 237 E HN 0.226 nan 8.360 nan 0.000 0.474 238 R N -1.092 119.437 120.500 0.049 0.000 2.541 238 R HA 0.348 4.686 4.340 -0.004 0.000 0.332 238 R C 1.385 177.769 176.300 0.140 0.000 0.951 238 R CA 0.502 56.654 56.100 0.086 0.000 1.136 238 R CB 0.719 31.066 30.300 0.079 0.000 1.449 238 R HN 0.095 nan 8.270 nan 0.000 0.531 239 A N 1.517 124.396 122.820 0.098 0.000 1.854 239 A HA -0.118 4.199 4.320 -0.004 0.000 0.214 239 A C 2.486 180.190 177.584 0.200 0.000 1.192 239 A CA 1.700 53.819 52.037 0.136 0.000 0.611 239 A CB -0.565 18.466 19.000 0.051 0.000 0.832 239 A HN 0.318 nan 8.150 nan 0.000 0.442 240 R N -0.091 120.485 120.500 0.126 0.000 2.117 240 R HA -0.168 4.170 4.340 -0.004 0.000 0.243 240 R C 1.906 178.273 176.300 0.111 0.000 1.143 240 R CA 2.323 58.487 56.100 0.106 0.000 0.968 240 R CB -1.055 29.285 30.300 0.067 0.000 0.863 240 R HN 0.618 nan 8.270 nan 0.000 0.444 241 E N -1.765 118.509 120.200 0.122 0.000 2.385 241 E HA 0.031 4.378 4.350 -0.004 0.000 0.194 241 E C 1.535 178.205 176.600 0.117 0.000 1.013 241 E CA 0.392 56.849 56.400 0.095 0.000 0.866 241 E CB -0.267 29.481 29.700 0.079 0.000 0.832 241 E HN 0.745 nan 8.360 nan 0.000 0.500 242 W N 0.234 121.543 121.300 0.014 0.000 2.407 242 W HA -0.143 4.515 4.660 -0.004 0.000 0.305 242 W C 1.924 178.455 176.519 0.019 0.000 1.196 242 W CA 2.071 59.426 57.345 0.017 0.000 1.311 242 W CB -0.201 29.270 29.460 0.019 0.000 1.135 242 W HN 0.042 nan 8.180 nan 0.000 0.514 243 V N -0.352 119.724 119.914 0.270 0.000 2.515 243 V HA -0.149 3.968 4.120 -0.004 0.000 0.250 243 V C 2.231 178.297 176.094 -0.048 0.000 1.058 243 V CA 1.988 64.361 62.300 0.121 0.000 1.064 243 V CB -1.059 30.891 31.823 0.211 0.000 0.675 243 V HN 0.085 nan 8.190 nan 0.000 0.461 244 R N 0.842 121.326 120.500 -0.027 0.000 2.082 244 R HA -0.079 4.258 4.340 -0.004 0.000 0.234 244 R C 2.463 178.698 176.300 -0.108 0.000 1.136 244 R CA 2.141 58.212 56.100 -0.048 0.000 0.935 244 R CB -0.544 29.744 30.300 -0.020 0.000 0.842 244 R HN 0.652 nan 8.270 nan 0.000 0.430 245 E N 0.156 120.259 120.200 -0.162 0.000 2.072 245 E HA -0.188 4.160 4.350 -0.004 0.000 0.191 245 E C 1.870 178.309 176.600 -0.268 0.000 0.985 245 E CA 0.929 57.212 56.400 -0.194 0.000 0.801 245 E CB -0.249 29.326 29.700 -0.208 0.000 0.750 245 E HN 0.079 nan 8.360 nan 0.000 0.452 246 K N 1.160 121.294 120.400 -0.444 0.000 2.113 246 K HA -0.097 4.220 4.320 -0.004 0.000 0.208 246 K C 2.085 178.538 176.600 -0.244 0.000 1.047 246 K CA 0.952 56.942 56.287 -0.495 0.000 0.928 246 K CB -0.282 31.718 32.500 -0.834 0.000 0.716 246 K HN 0.106 nan 8.250 nan 0.000 0.446 247 L N -1.130 119.991 121.223 -0.170 0.000 2.202 247 L HA 0.104 4.441 4.340 -0.004 0.000 0.205 247 L C 2.332 179.154 176.870 -0.080 0.000 1.083 247 L CA 0.716 55.500 54.840 -0.094 0.000 0.790 247 L CB -0.456 41.566 42.059 -0.061 0.000 0.942 247 L HN 0.172 nan 8.230 nan 0.000 0.452 248 A N 0.392 123.159 122.820 -0.089 0.000 1.902 248 A HA -0.203 4.115 4.320 -0.004 0.000 0.217 248 A C 2.081 179.624 177.584 -0.068 0.000 1.181 248 A CA 1.583 53.579 52.037 -0.069 0.000 0.623 248 A CB -0.296 18.663 19.000 -0.068 0.000 0.818 248 A HN 0.166 nan 8.150 nan 0.000 0.443 249 K N -0.328 120.018 120.400 -0.090 0.000 2.555 249 K HA 0.042 4.359 4.320 -0.004 0.000 0.193 249 K C 0.215 176.777 176.600 -0.064 0.000 1.032 249 K CA 0.549 56.788 56.287 -0.079 0.000 1.004 249 K CB -0.263 32.175 32.500 -0.103 0.000 0.804 249 K HN 0.588 nan 8.250 nan 0.000 0.496 250 K N 0.628 120.990 120.400 -0.063 0.000 3.129 250 K HA -0.220 4.098 4.320 -0.004 0.000 0.273 250 K C -1.018 175.559 176.600 -0.037 0.000 1.123 250 K CA 0.748 57.009 56.287 -0.043 0.000 0.800 250 K CB -1.631 30.851 32.500 -0.031 0.000 1.238 250 K HN 0.389 nan 8.250 nan 0.000 0.492 251 E N 0.763 120.931 120.200 -0.054 0.000 2.242 251 E HA 0.303 4.650 4.350 -0.004 0.000 0.275 251 E C -0.060 176.527 176.600 -0.021 0.000 1.002 251 E CA -0.947 55.431 56.400 -0.036 0.000 0.841 251 E CB 1.201 30.869 29.700 -0.054 0.000 1.109 251 E HN 0.117 nan 8.360 nan 0.000 0.394 252 R N 1.324 121.835 120.500 0.018 0.000 2.615 252 R HA 0.325 4.663 4.340 -0.004 0.000 0.270 252 R C -0.005 176.352 176.300 0.094 0.000 1.081 252 R CA -0.227 55.901 56.100 0.047 0.000 1.154 252 R CB 0.518 30.853 30.300 0.058 0.000 1.063 252 R HN 0.421 nan 8.270 nan 0.000 0.519 253 I N 3.397 124.040 120.570 0.122 0.000 2.307 253 I HA 0.134 4.301 4.170 -0.004 0.000 0.289 253 I C 0.226 176.470 176.117 0.211 0.000 1.021 253 I CA -0.553 60.877 61.300 0.215 0.000 1.224 253 I CB 1.121 39.251 38.000 0.215 0.000 1.376 253 I HN 0.325 nan 8.210 nan 0.000 0.470 254 M N 4.231 123.974 119.600 0.238 0.000 2.252 254 M HA 0.091 4.568 4.480 -0.004 0.000 0.329 254 M C 1.430 177.893 176.300 0.273 0.000 1.101 254 M CA 0.842 56.269 55.300 0.212 0.000 1.117 254 M CB -0.264 32.446 32.600 0.183 0.000 1.563 254 M HN 0.958 nan 8.290 nan 0.000 0.445 255 G N 1.878 110.832 108.800 0.257 0.000 2.320 255 G HA2 -0.201 3.757 3.960 -0.004 0.000 0.242 255 G HA3 -0.201 3.757 3.960 -0.004 0.000 0.242 255 G C 0.290 175.290 174.900 0.167 0.000 1.033 255 G CA -0.108 45.196 45.100 0.341 0.000 0.620 255 G HN 0.528 nan 8.290 nan 0.000 0.517 256 M N 1.013 120.678 119.600 0.108 0.000 2.283 256 M HA 0.576 5.054 4.480 -0.004 0.000 0.314 256 M C 1.069 177.425 176.300 0.092 0.000 1.153 256 M CA 0.568 55.881 55.300 0.021 0.000 1.084 256 M CB 0.114 32.717 32.600 0.004 0.000 1.468 256 M HN 1.812 nan 8.290 nan 0.000 0.474 257 G N 1.168 110.035 108.800 0.112 0.000 2.716 257 G HA2 -0.115 3.843 3.960 -0.004 0.000 0.686 257 G HA3 -0.115 3.843 3.960 -0.004 0.000 0.686 257 G C -1.071 173.973 174.900 0.240 0.000 1.337 257 G CA -0.686 44.505 45.100 0.152 0.000 0.829 257 G HN 1.092 nan 8.290 nan 0.000 0.599 258 H N 0.823 119.973 119.070 0.135 0.000 3.140 258 H HA 0.379 4.932 4.556 -0.005 0.000 0.336 258 H C 1.164 176.549 175.328 0.096 0.000 1.142 258 H CA -0.132 56.003 56.048 0.145 0.000 1.308 258 H CB 1.599 31.505 29.762 0.240 0.000 1.970 258 H HN 0.650 nan 8.280 nan 0.000 0.521 259 R N 2.539 123.018 120.500 -0.035 0.000 2.096 259 R HA -0.047 4.291 4.340 -0.004 0.000 0.235 259 R C 0.791 177.190 176.300 0.165 0.000 1.127 259 R CA 2.434 58.560 56.100 0.043 0.000 0.968 259 R CB -0.456 29.808 30.300 -0.060 0.000 0.861 259 R HN 0.356 nan 8.270 nan 0.000 0.440 260 V N -1.307 118.849 119.914 0.403 0.000 2.788 260 V HA 0.138 4.256 4.120 -0.004 0.000 0.241 260 V C 0.092 176.155 176.094 -0.052 0.000 1.083 260 V CA 0.101 62.444 62.300 0.072 0.000 1.103 260 V CB -0.359 31.370 31.823 -0.155 0.000 0.800 260 V HN 0.030 nan 8.190 nan 0.000 0.476 261 Y N 2.265 122.567 120.300 0.003 0.000 2.480 261 Y HA 0.325 4.872 4.550 -0.005 0.000 0.341 261 Y C 1.152 177.077 175.900 0.042 0.000 1.031 261 Y CA -0.601 57.420 58.100 -0.131 0.000 1.295 261 Y CB 0.511 38.750 38.460 -0.368 0.000 1.162 261 Y HN 0.011 nan 8.280 nan 0.000 0.523 262 K N 2.371 122.886 120.400 0.191 0.000 2.455 262 K HA 0.552 4.870 4.320 -0.004 0.000 0.206 262 K C 0.021 176.667 176.600 0.078 0.000 1.027 262 K CA 0.021 56.426 56.287 0.197 0.000 1.113 262 K CB 0.599 33.187 32.500 0.146 0.000 0.850 262 K HN 0.595 nan 8.250 nan 0.000 0.503 263 A N 0.126 122.865 122.820 -0.136 0.000 2.507 263 A HA 0.616 4.933 4.320 -0.004 0.000 0.284 263 A C -1.327 175.829 177.584 -0.714 0.000 1.281 263 A CA -0.714 50.930 52.037 -0.655 0.000 0.744 263 A CB 0.413 19.231 19.000 -0.304 0.000 1.332 263 A HN 0.108 nan 8.150 nan 0.000 0.454 264 F N 2.101 121.544 119.950 -0.845 0.000 2.502 264 F HA 0.212 4.736 4.527 -0.005 0.000 0.371 264 F C 0.654 176.152 175.800 -0.503 0.000 1.083 264 F CA -0.531 57.183 58.000 -0.478 0.000 1.174 264 F CB 0.135 38.961 39.000 -0.291 0.000 1.096 264 F HN 0.549 nan 8.300 nan 0.000 0.545 265 D N 9.358 129.183 120.400 -0.959 0.000 2.502 265 D HA -0.046 4.592 4.640 -0.004 0.000 0.249 265 D C -1.441 174.276 176.300 -0.971 0.000 1.188 265 D CA -1.194 52.068 54.000 -1.231 0.000 0.890 265 D CB 1.318 41.613 40.800 -0.842 0.000 1.140 265 D HN 0.328 nan 8.370 nan 0.000 0.505 266 P HA -0.168 nan 4.420 nan 0.000 0.218 266 P C 1.124 178.218 177.300 -0.343 0.000 1.148 266 P CA 1.071 63.923 63.100 -0.412 0.000 0.822 266 P CB 0.338 31.856 31.700 -0.303 0.000 0.784 267 R N 0.110 120.395 120.500 -0.359 0.000 2.075 267 R HA 0.020 4.357 4.340 -0.004 0.000 0.232 267 R C 2.600 178.734 176.300 -0.278 0.000 1.126 267 R CA 1.370 57.296 56.100 -0.290 0.000 0.963 267 R CB -1.042 29.072 30.300 -0.310 0.000 0.858 267 R HN 0.135 nan 8.270 nan 0.000 0.435 268 A N 0.952 123.541 122.820 -0.385 0.000 2.019 268 A HA -0.068 4.249 4.320 -0.004 0.000 0.219 268 A C 2.313 179.784 177.584 -0.188 0.000 1.164 268 A CA 1.647 53.514 52.037 -0.282 0.000 0.644 268 A CB -1.022 17.660 19.000 -0.531 0.000 0.805 268 A HN 0.465 nan 8.150 nan 0.000 0.449 269 G N -0.212 108.406 108.800 -0.303 0.000 2.480 269 G HA2 -0.162 3.795 3.960 -0.004 0.000 0.216 269 G HA3 -0.162 3.795 3.960 -0.004 0.000 0.216 269 G C 1.527 176.451 174.900 0.040 0.000 1.200 269 G CA 1.423 46.586 45.100 0.105 0.000 0.782 269 G HN 0.321 nan 8.290 nan 0.000 0.554 270 V N 1.068 120.951 119.914 -0.051 0.000 2.287 270 V HA -0.155 3.963 4.120 -0.004 0.000 0.248 270 V C 2.949 179.014 176.094 -0.049 0.000 1.053 270 V CA 1.635 63.904 62.300 -0.053 0.000 1.027 270 V CB -0.616 31.159 31.823 -0.080 0.000 0.646 270 V HN 0.326 nan 8.190 nan 0.000 0.447 271 L N -0.047 121.145 121.223 -0.051 0.000 2.042 271 L HA -0.189 4.148 4.340 -0.004 0.000 0.210 271 L C 2.801 179.644 176.870 -0.045 0.000 1.076 271 L CA 1.877 56.697 54.840 -0.032 0.000 0.749 271 L CB -0.705 41.355 42.059 0.002 0.000 0.893 271 L HN 0.406 nan 8.230 nan 0.000 0.432 272 E N 1.136 121.299 120.200 -0.061 0.000 2.097 272 E HA -0.307 4.040 4.350 -0.004 0.000 0.196 272 E C 2.083 178.567 176.600 -0.194 0.000 1.000 272 E CA 1.848 58.030 56.400 -0.363 0.000 0.804 272 E CB 0.049 29.608 29.700 -0.235 0.000 0.740 272 E HN 0.421 nan 8.360 nan 0.000 0.454 273 K N 0.233 120.575 120.400 -0.096 0.000 2.025 273 K HA -0.073 4.244 4.320 -0.004 0.000 0.207 273 K C 2.557 179.084 176.600 -0.122 0.000 1.049 273 K CA 1.105 57.337 56.287 -0.091 0.000 0.933 273 K CB -0.196 32.273 32.500 -0.051 0.000 0.714 273 K HN 0.118 nan 8.250 nan 0.000 0.438 274 L N 0.561 121.723 121.223 -0.102 0.000 2.079 274 L HA -0.178 4.159 4.340 -0.004 0.000 0.210 274 L C 2.656 179.440 176.870 -0.143 0.000 1.081 274 L CA 1.311 56.091 54.840 -0.100 0.000 0.752 274 L CB -0.647 41.368 42.059 -0.073 0.000 0.896 274 L HN 0.335 nan 8.230 nan 0.000 0.433 275 A N -0.091 122.630 122.820 -0.165 0.000 1.873 275 A HA -0.217 4.101 4.320 -0.004 0.000 0.215 275 A C 2.469 179.764 177.584 -0.483 0.000 1.186 275 A CA 1.500 53.417 52.037 -0.201 0.000 0.616 275 A CB -0.552 18.420 19.000 -0.046 0.000 0.823 275 A HN 0.306 nan 8.150 nan 0.000 0.442 276 R N -0.263 119.842 120.500 -0.659 0.000 2.096 276 R HA -0.069 4.269 4.340 -0.004 0.000 0.235 276 R C 1.892 177.904 176.300 -0.481 0.000 1.127 276 R CA 1.368 56.898 56.100 -0.950 0.000 0.968 276 R CB -0.401 29.591 30.300 -0.513 0.000 0.861 276 R HN 0.559 nan 8.270 nan 0.000 0.440 277 L N 0.639 121.688 121.223 -0.290 0.000 2.131 277 L HA -0.084 4.253 4.340 -0.004 0.000 0.210 277 L C 1.249 178.018 176.870 -0.168 0.000 1.092 277 L CA 0.471 55.202 54.840 -0.182 0.000 0.759 277 L CB -0.347 41.638 42.059 -0.123 0.000 0.903 277 L HN -0.031 nan 8.230 nan 0.000 0.435 288 Y N 3.062 123.366 120.300 0.006 0.000 2.266 288 Y HA 0.019 4.566 4.550 -0.005 0.000 0.294 288 Y C 2.639 178.574 175.900 0.059 0.000 1.127 288 Y CA 2.138 60.262 58.100 0.040 0.000 1.140 288 Y CB 0.333 38.803 38.460 0.017 0.000 1.071 288 Y HN 0.068 nan 8.280 nan 0.000 0.525 289 Q N 0.416 120.206 119.800 -0.015 0.000 2.084 289 Q HA -0.176 4.161 4.340 -0.004 0.000 0.202 289 Q C 2.037 177.979 176.000 -0.096 0.000 0.978 289 Q CA 2.321 58.063 55.803 -0.102 0.000 0.844 289 Q CB -0.723 28.033 28.738 0.031 0.000 0.898 289 Q HN 0.580 nan 8.270 nan 0.000 0.426 290 I N 0.343 120.878 120.570 -0.059 0.000 2.315 290 I HA -0.256 3.912 4.170 -0.004 0.000 0.251 290 I C 2.037 178.099 176.117 -0.092 0.000 1.125 290 I CA 0.706 61.965 61.300 -0.069 0.000 1.392 290 I CB -0.227 37.721 38.000 -0.087 0.000 1.065 290 I HN 0.193 nan 8.210 nan 0.000 0.424 291 L N 0.421 121.564 121.223 -0.133 0.000 2.162 291 L HA -0.050 4.288 4.340 -0.004 0.000 0.205 291 L C 2.360 179.272 176.870 0.070 0.000 1.086 291 L CA 1.650 56.384 54.840 -0.176 0.000 0.778 291 L CB -0.570 41.341 42.059 -0.245 0.000 0.928 291 L HN 0.029 nan 8.230 nan 0.000 0.446 292 K N 0.014 120.392 120.400 -0.038 0.000 2.103 292 K HA 0.006 4.324 4.320 -0.004 0.000 0.204 292 K C 1.966 178.606 176.600 0.067 0.000 1.052 292 K CA 1.626 57.929 56.287 0.026 0.000 0.945 292 K CB -0.345 32.033 32.500 -0.203 0.000 0.722 292 K HN 0.518 nan 8.250 nan 0.000 0.443 293 I N -0.975 119.614 120.570 0.032 0.000 2.876 293 I HA -0.085 4.082 4.170 -0.004 0.000 0.264 293 I C 1.895 178.066 176.117 0.090 0.000 1.204 293 I CA 0.566 61.895 61.300 0.048 0.000 1.485 293 I CB -0.424 37.593 38.000 0.028 0.000 1.103 293 I HN -0.190 nan 8.210 nan 0.000 0.446 294 V N -1.205 118.788 119.914 0.132 0.000 3.129 294 V HA -0.010 4.107 4.120 -0.004 0.000 0.259 294 V C 2.221 178.449 176.094 0.222 0.000 1.116 294 V CA 1.393 63.809 62.300 0.194 0.000 1.127 294 V CB -0.753 31.194 31.823 0.207 0.000 0.742 294 V HN 0.558 nan 8.190 nan 0.000 0.474 295 E N 0.717 121.061 120.200 0.239 0.000 2.170 295 E HA -0.196 4.151 4.350 -0.004 0.000 0.191 295 E C 2.065 178.681 176.600 0.028 0.000 0.981 295 E CA 1.089 57.545 56.400 0.094 0.000 0.830 295 E CB 0.186 30.012 29.700 0.209 0.000 0.775 295 E HN 0.686 nan 8.360 nan 0.000 0.470 296 E N 0.986 121.217 120.200 0.052 0.000 2.014 296 E HA -0.155 4.193 4.350 -0.004 0.000 0.190 296 E C 1.974 178.581 176.600 0.012 0.000 0.980 296 E CA 1.363 57.774 56.400 0.019 0.000 0.807 296 E CB -0.064 29.650 29.700 0.023 0.000 0.770 296 E HN 0.132 nan 8.360 nan 0.000 0.451 297 E N 0.288 120.510 120.200 0.036 0.000 2.085 297 E HA -0.185 4.162 4.350 -0.004 0.000 0.194 297 E C 1.933 178.547 176.600 0.024 0.000 0.994 297 E CA 1.360 57.781 56.400 0.035 0.000 0.801 297 E CB -0.473 29.264 29.700 0.063 0.000 0.743 297 E HN 0.367 nan 8.360 nan 0.000 0.453 298 A N 0.822 123.664 122.820 0.037 0.000 2.016 298 A HA 0.068 4.386 4.320 -0.004 0.000 0.217 298 A C 2.415 179.970 177.584 -0.050 0.000 1.162 298 A CA 1.373 53.420 52.037 0.016 0.000 0.662 298 A CB -0.676 18.360 19.000 0.060 0.000 0.812 298 A HN 0.310 nan 8.150 nan 0.000 0.450 299 G N 0.411 109.167 108.800 -0.073 0.000 2.421 299 G HA2 -0.211 3.747 3.960 -0.004 0.000 0.216 299 G HA3 -0.211 3.747 3.960 -0.004 0.000 0.216 299 G C 1.509 176.332 174.900 -0.128 0.000 1.171 299 G CA 0.979 45.993 45.100 -0.145 0.000 0.775 299 G HN 0.383 nan 8.290 nan 0.000 0.543 300 K N 0.111 120.468 120.400 -0.072 0.000 2.173 300 K HA -0.078 4.240 4.320 -0.004 0.000 0.207 300 K C 2.242 178.807 176.600 -0.057 0.000 1.046 300 K CA 1.176 57.431 56.287 -0.054 0.000 0.929 300 K CB -0.860 31.623 32.500 -0.028 0.000 0.720 300 K HN 0.355 nan 8.250 nan 0.000 0.453 301 V N -0.156 119.722 119.914 -0.059 0.000 3.570 301 V HA 0.094 4.212 4.120 -0.004 0.000 0.257 301 V C 1.636 177.690 176.094 -0.067 0.000 1.272 301 V CA 0.262 62.532 62.300 -0.050 0.000 1.079 301 V CB 0.211 32.014 31.823 -0.033 0.000 0.829 301 V HN 0.129 nan 8.190 nan 0.000 0.454 302 L N -0.040 121.123 121.223 -0.100 0.000 2.298 302 L HA 0.128 4.465 4.340 -0.004 0.000 0.209 302 L C 2.279 179.022 176.870 -0.212 0.000 1.084 302 L CA 0.551 55.319 54.840 -0.120 0.000 0.816 302 L CB -0.510 41.483 42.059 -0.110 0.000 0.967 302 L HN 0.294 nan 8.230 nan 0.000 0.460 303 N N 0.900 119.402 118.700 -0.329 0.000 2.043 303 N HA -0.139 4.598 4.740 -0.004 0.000 0.193 303 N C -0.832 174.541 175.510 -0.228 0.000 1.037 303 N CA 1.667 54.374 53.050 -0.571 0.000 0.851 303 N CB -1.457 36.716 38.487 -0.523 0.000 1.027 303 N HN 0.271 nan 8.380 nan 0.000 0.422 304 P HA -0.096 nan 4.420 nan 0.000 0.221 304 P C 0.635 177.942 177.300 0.012 0.000 1.145 304 P CA 1.262 64.355 63.100 -0.011 0.000 0.795 304 P CB -0.042 31.650 31.700 -0.014 0.000 0.775 305 R N -0.924 119.568 120.500 -0.014 0.000 2.320 305 R HA 0.254 4.592 4.340 -0.004 0.000 0.211 305 R C 1.383 177.717 176.300 0.055 0.000 0.931 305 R CA 0.559 56.669 56.100 0.015 0.000 1.071 305 R CB -0.440 29.859 30.300 -0.002 0.000 1.025 305 R HN 0.191 nan 8.270 nan 0.000 0.495 306 G N 1.168 110.025 108.800 0.095 0.000 2.159 306 G HA2 -0.264 3.693 3.960 -0.004 0.000 0.256 306 G HA3 -0.264 3.693 3.960 -0.004 0.000 0.256 306 G C -0.052 175.001 174.900 0.255 0.000 0.977 306 G CA -0.231 45.009 45.100 0.233 0.000 0.652 306 G HN 0.164 nan 8.290 nan 0.000 0.531 307 I N 1.212 121.818 120.570 0.060 0.000 2.301 307 I HA 0.592 4.759 4.170 -0.004 0.000 0.292 307 I C 0.116 176.165 176.117 -0.113 0.000 1.046 307 I CA -1.013 60.311 61.300 0.041 0.000 1.282 307 I CB 0.199 38.191 38.000 -0.013 0.000 1.409 307 I HN 0.129 nan 8.210 nan 0.000 0.484 308 Y N 6.775 127.098 120.300 0.038 0.000 2.633 308 Y HA 0.571 5.119 4.550 -0.005 0.000 0.339 308 Y C -2.223 173.632 175.900 -0.076 0.000 1.045 308 Y CA -2.612 55.493 58.100 0.009 0.000 1.098 308 Y CB 1.424 39.934 38.460 0.083 0.000 1.296 308 Y HN 0.371 nan 8.280 nan 0.000 0.494 309 P HA 0.060 nan 4.420 nan 0.000 0.271 309 P C -1.115 176.097 177.300 -0.147 0.000 1.233 309 P CA -0.055 62.862 63.100 -0.305 0.000 0.764 309 P CB 0.717 31.982 31.700 -0.725 0.000 0.825 310 N N 2.403 121.094 118.700 -0.014 0.000 2.385 310 N HA 0.017 4.754 4.740 -0.004 0.000 0.291 310 N C 1.139 176.635 175.510 -0.022 0.000 1.298 310 N CA -0.696 52.373 53.050 0.031 0.000 0.955 310 N CB -0.745 37.897 38.487 0.258 0.000 1.096 310 N HN 0.080 nan 8.380 nan 0.000 0.543 311 V N -0.587 119.309 119.914 -0.030 0.000 2.759 311 V HA -0.122 3.995 4.120 -0.004 0.000 0.256 311 V C 0.435 176.530 176.094 0.002 0.000 1.080 311 V CA 1.744 63.976 62.300 -0.113 0.000 1.101 311 V CB -0.925 30.727 31.823 -0.285 0.000 0.698 311 V HN 0.521 nan 8.190 nan 0.000 0.477 312 D N -0.845 119.615 120.400 0.100 0.000 2.355 312 D HA -0.049 4.588 4.640 -0.004 0.000 0.218 312 D C 1.554 177.910 176.300 0.093 0.000 1.004 312 D CA 0.558 54.640 54.000 0.137 0.000 0.880 312 D CB 0.036 40.964 40.800 0.214 0.000 0.911 312 D HN 0.562 nan 8.370 nan 0.000 0.528 313 F N -0.143 119.732 119.950 -0.125 0.000 2.234 313 F HA -0.119 4.407 4.527 -0.003 0.000 0.296 313 F C 1.215 176.748 175.800 -0.444 0.000 1.089 313 F CA 1.120 58.936 58.000 -0.307 0.000 1.343 313 F CB 0.171 38.903 39.000 -0.446 0.000 1.040 313 F HN -0.115 nan 8.300 nan 0.000 0.498 314 Y N -1.119 119.200 120.300 0.032 0.000 2.453 314 Y HA 0.125 4.672 4.550 -0.005 0.000 0.247 314 Y C 2.499 178.287 175.900 -0.186 0.000 1.124 314 Y CA 0.253 58.317 58.100 -0.061 0.000 1.243 314 Y CB -0.760 37.738 38.460 0.064 0.000 1.213 314 Y HN 0.023 nan 8.280 nan 0.000 0.523 315 S N -0.642 114.972 115.700 -0.143 0.000 2.370 315 S HA -0.173 4.294 4.470 -0.004 0.000 0.226 315 S C 2.440 176.556 174.600 -0.807 0.000 1.033 315 S CA 1.348 59.236 58.200 -0.519 0.000 1.011 315 S CB -1.183 61.745 63.200 -0.453 0.000 0.852 315 S HN 0.430 nan 8.310 nan 0.000 0.457 316 G N 1.893 110.384 108.800 -0.514 0.000 2.529 316 G HA2 -0.213 3.744 3.960 -0.004 0.000 0.219 316 G HA3 -0.213 3.744 3.960 -0.004 0.000 0.219 316 G C 1.473 176.125 174.900 -0.413 0.000 1.177 316 G CA 1.385 46.100 45.100 -0.641 0.000 0.773 316 G HN 0.511 nan 8.290 nan 0.000 0.573 317 V N 0.524 120.340 119.914 -0.162 0.000 2.332 317 V HA -0.212 3.905 4.120 -0.004 0.000 0.248 317 V C 3.038 179.080 176.094 -0.086 0.000 1.055 317 V CA 1.682 63.959 62.300 -0.039 0.000 1.038 317 V CB -0.680 31.182 31.823 0.064 0.000 0.651 317 V HN 0.273 nan 8.190 nan 0.000 0.450 318 V N -0.940 118.860 119.914 -0.191 0.000 2.233 318 V HA -0.286 3.832 4.120 -0.004 0.000 0.247 318 V C 2.295 178.346 176.094 -0.071 0.000 1.050 318 V CA 2.236 64.434 62.300 -0.171 0.000 1.010 318 V CB -0.950 30.706 31.823 -0.277 0.000 0.637 318 V HN 0.466 nan 8.190 nan 0.000 0.444 319 Y N 0.474 120.645 120.300 -0.215 0.000 2.193 319 Y HA -0.223 4.324 4.550 -0.005 0.000 0.285 319 Y C 2.971 178.927 175.900 0.093 0.000 1.166 319 Y CA 1.326 59.328 58.100 -0.165 0.000 1.181 319 Y CB -1.318 36.787 38.460 -0.592 0.000 0.976 319 Y HN 0.246 nan 8.280 nan 0.000 0.520 320 S N -0.560 115.249 115.700 0.183 0.000 2.368 320 S HA -0.200 4.267 4.470 -0.004 0.000 0.224 320 S C 2.109 176.811 174.600 0.170 0.000 1.029 320 S CA 1.409 59.782 58.200 0.289 0.000 0.988 320 S CB -0.492 62.864 63.200 0.260 0.000 0.838 320 S HN 0.618 nan 8.310 nan 0.000 0.462 321 D N 0.626 121.087 120.400 0.102 0.000 2.178 321 D HA -0.089 4.548 4.640 -0.004 0.000 0.201 321 D C 1.702 178.037 176.300 0.059 0.000 0.980 321 D CA 0.885 54.918 54.000 0.055 0.000 0.842 321 D CB -0.112 40.700 40.800 0.021 0.000 0.948 321 D HN 0.442 nan 8.370 nan 0.000 0.472 322 L N -0.302 121.000 121.223 0.130 0.000 2.622 322 L HA 0.086 4.423 4.340 -0.004 0.000 0.233 322 L C 1.617 178.472 176.870 -0.024 0.000 1.156 322 L CA 0.696 55.617 54.840 0.136 0.000 0.866 322 L CB -0.064 42.191 42.059 0.328 0.000 0.980 322 L HN 0.245 nan 8.230 nan 0.000 0.448 323 G N -0.900 107.883 108.800 -0.028 0.000 2.131 323 G HA2 -0.253 3.704 3.960 -0.004 0.000 0.201 323 G HA3 -0.253 3.704 3.960 -0.004 0.000 0.201 323 G C -0.074 174.610 174.900 -0.360 0.000 1.000 323 G CA -0.639 44.325 45.100 -0.226 0.000 0.680 323 G HN 0.145 nan 8.290 nan 0.000 0.514 324 F N 1.786 121.776 119.950 0.067 0.000 2.425 324 F HA 0.684 5.209 4.527 -0.004 0.000 0.331 324 F C 1.143 177.102 175.800 0.264 0.000 1.085 324 F CA -0.174 57.904 58.000 0.129 0.000 1.028 324 F CB 1.782 40.908 39.000 0.210 0.000 1.177 324 F HN 0.242 nan 8.300 nan 0.000 0.487 325 S N 2.887 118.791 115.700 0.340 0.000 2.632 325 S HA 0.305 4.772 4.470 -0.004 0.000 0.267 325 S C 1.174 175.631 174.600 -0.239 0.000 1.276 325 S CA -0.809 57.462 58.200 0.118 0.000 0.998 325 S CB 0.836 64.092 63.200 0.092 0.000 0.953 325 S HN 0.810 nan 8.310 nan 0.000 0.547 326 L N -0.941 119.903 121.223 -0.632 0.000 2.191 326 L HA -0.050 4.287 4.340 -0.004 0.000 0.212 326 L C 2.109 178.473 176.870 -0.844 0.000 1.103 326 L CA 1.888 55.887 54.840 -1.402 0.000 0.769 326 L CB -1.056 40.580 42.059 -0.705 0.000 0.908 326 L HN 0.955 nan 8.230 nan 0.000 0.438 327 E N -0.483 119.444 120.200 -0.455 0.000 2.478 327 E HA -0.130 4.217 4.350 -0.004 0.000 0.198 327 E C 1.180 177.420 176.600 -0.599 0.000 1.046 327 E CA 0.698 56.805 56.400 -0.488 0.000 0.870 327 E CB -0.315 29.059 29.700 -0.543 0.000 0.818 327 E HN 0.583 nan 8.360 nan 0.000 0.527 328 F N -0.365 119.488 119.950 -0.162 0.000 2.678 328 F HA 0.338 4.860 4.527 -0.008 0.000 0.305 328 F C 1.198 177.040 175.800 0.070 0.000 1.090 328 F CA -0.325 57.660 58.000 -0.025 0.000 1.272 328 F CB 0.142 39.204 39.000 0.103 0.000 1.060 328 F HN -0.022 nan 8.300 nan 0.000 0.576 329 F N -0.199 119.759 119.950 0.014 0.000 2.102 329 F HA -0.228 4.298 4.527 -0.002 0.000 0.298 329 F C 2.316 178.101 175.800 -0.025 0.000 1.105 329 F CA 1.214 59.202 58.000 -0.019 0.000 1.239 329 F CB -0.739 38.384 39.000 0.204 0.000 0.991 329 F HN -0.155 nan 8.300 nan 0.000 0.474 330 T N 0.165 114.884 114.554 0.275 0.000 2.821 330 T HA -0.086 4.261 4.350 -0.004 0.000 0.267 330 T C -0.982 173.807 174.700 0.150 0.000 1.046 330 T CA 0.979 63.223 62.100 0.239 0.000 1.139 330 T CB -1.230 67.759 68.868 0.200 0.000 0.871 330 T HN 0.109 nan 8.240 nan 0.000 0.454 331 P HA 0.031 nan 4.420 nan 0.000 0.216 331 P C 1.457 178.763 177.300 0.010 0.000 1.153 331 P CA 0.857 64.004 63.100 0.079 0.000 0.848 331 P CB -0.168 31.598 31.700 0.111 0.000 0.787 332 I N -2.162 118.327 120.570 -0.136 0.000 2.264 332 I HA -0.264 3.903 4.170 -0.004 0.000 0.248 332 I C 2.237 178.203 176.117 -0.253 0.000 1.111 332 I CA 1.198 62.274 61.300 -0.373 0.000 1.382 332 I CB -0.664 36.764 38.000 -0.953 0.000 1.060 332 I HN -0.097 nan 8.210 nan 0.000 0.418 333 F N 2.149 121.906 119.950 -0.321 0.000 2.065 333 F HA -0.281 4.243 4.527 -0.005 0.000 0.298 333 F C 2.532 178.231 175.800 -0.170 0.000 1.112 333 F CA 1.410 59.272 58.000 -0.229 0.000 1.212 333 F CB -0.855 38.090 39.000 -0.092 0.000 0.975 333 F HN 0.043 nan 8.300 nan 0.000 0.476 334 A N -0.364 122.545 122.820 0.148 0.000 1.940 334 A HA -0.136 4.181 4.320 -0.004 0.000 0.219 334 A C 2.389 180.045 177.584 0.121 0.000 1.176 334 A CA 1.831 53.922 52.037 0.088 0.000 0.631 334 A CB -1.365 17.843 19.000 0.347 0.000 0.814 334 A HN 0.257 nan 8.150 nan 0.000 0.446 335 V N -0.477 119.479 119.914 0.070 0.000 2.490 335 V HA -0.243 3.874 4.120 -0.004 0.000 0.250 335 V C 2.887 178.895 176.094 -0.144 0.000 1.061 335 V CA 1.940 64.215 62.300 -0.041 0.000 1.064 335 V CB -0.998 30.547 31.823 -0.464 0.000 0.670 335 V HN 0.645 nan 8.190 nan 0.000 0.461 336 A N 0.122 122.855 122.820 -0.145 0.000 1.861 336 A HA -0.080 4.238 4.320 -0.004 0.000 0.212 336 A C 2.264 179.875 177.584 0.045 0.000 1.199 336 A CA 1.208 53.220 52.037 -0.042 0.000 0.613 336 A CB -0.466 18.558 19.000 0.042 0.000 0.846 336 A HN 0.390 nan 8.150 nan 0.000 0.446 337 R N 0.057 120.475 120.500 -0.137 0.000 2.193 337 R HA -0.065 4.273 4.340 -0.004 0.000 0.229 337 R C 1.536 177.289 176.300 -0.912 0.000 1.110 337 R CA 1.214 57.001 56.100 -0.521 0.000 0.988 337 R CB -1.085 28.720 30.300 -0.825 0.000 0.871 337 R HN 0.482 nan 8.270 nan 0.000 0.458 338 I N 0.089 120.238 120.570 -0.703 0.000 2.264 338 I HA -0.254 3.914 4.170 -0.004 0.000 0.248 338 I C 1.523 177.499 176.117 -0.235 0.000 1.111 338 I CA 1.614 62.605 61.300 -0.515 0.000 1.382 338 I CB -0.346 37.156 38.000 -0.831 0.000 1.060 338 I HN 0.104 nan 8.210 nan 0.000 0.418 339 S N 0.410 116.018 115.700 -0.153 0.000 2.383 339 S HA -0.056 4.411 4.470 -0.004 0.000 0.227 339 S C 2.016 176.553 174.600 -0.106 0.000 1.026 339 S CA 1.082 59.209 58.200 -0.123 0.000 0.981 339 S CB -0.946 62.152 63.200 -0.171 0.000 0.818 339 S HN 0.697 nan 8.310 nan 0.000 0.472 340 G N 0.495 109.213 108.800 -0.137 0.000 2.403 340 G HA2 -0.153 3.804 3.960 -0.004 0.000 0.216 340 G HA3 -0.153 3.804 3.960 -0.004 0.000 0.216 340 G C 1.053 176.035 174.900 0.137 0.000 1.154 340 G CA 0.404 45.466 45.100 -0.064 0.000 0.784 340 G HN 0.417 nan 8.290 nan 0.000 0.538 341 W N 0.747 122.064 121.300 0.028 0.000 2.355 341 W HA -0.027 4.630 4.660 -0.005 0.000 0.309 341 W C 2.583 179.087 176.519 -0.026 0.000 1.206 341 W CA 0.614 57.964 57.345 0.009 0.000 1.284 341 W CB -1.233 28.201 29.460 -0.044 0.000 1.145 341 W HN 0.056 nan 8.180 nan 0.000 0.502 342 V N 0.612 120.619 119.914 0.154 0.000 2.343 342 V HA -0.191 3.927 4.120 -0.004 0.000 0.247 342 V C 2.537 178.624 176.094 -0.012 0.000 1.051 342 V CA 2.162 64.470 62.300 0.014 0.000 1.036 342 V CB -1.570 30.225 31.823 -0.048 0.000 0.654 342 V HN 0.248 nan 8.190 nan 0.000 0.451 343 G N -1.301 107.489 108.800 -0.016 0.000 2.422 343 G HA2 -0.260 3.698 3.960 -0.004 0.000 0.218 343 G HA3 -0.260 3.698 3.960 -0.004 0.000 0.218 343 G C 1.466 176.312 174.900 -0.090 0.000 1.146 343 G CA 0.791 45.850 45.100 -0.068 0.000 0.769 343 G HN 0.556 nan 8.290 nan 0.000 0.547 344 H N 0.154 119.228 119.070 0.007 0.000 2.395 344 H HA 0.101 4.654 4.556 -0.005 0.000 0.299 344 H C 2.702 178.077 175.328 0.078 0.000 1.070 344 H CA 0.905 56.984 56.048 0.051 0.000 1.356 344 H CB 0.115 29.904 29.762 0.044 0.000 1.401 344 H HN 0.330 nan 8.280 nan 0.000 0.524 345 I N 0.546 121.144 120.570 0.047 0.000 2.202 345 I HA -0.264 3.903 4.170 -0.004 0.000 0.242 345 I C 2.392 178.374 176.117 -0.225 0.000 1.091 345 I CA 0.804 61.941 61.300 -0.271 0.000 1.368 345 I CB -0.227 37.454 38.000 -0.532 0.000 1.058 345 I HN 0.117 nan 8.210 nan 0.000 0.410 346 L N 0.417 121.571 121.223 -0.114 0.000 2.012 346 L HA -0.259 4.078 4.340 -0.004 0.000 0.210 346 L C 2.639 179.528 176.870 0.031 0.000 1.073 346 L CA 1.652 56.465 54.840 -0.044 0.000 0.748 346 L CB -0.618 41.417 42.059 -0.041 0.000 0.891 346 L HN 0.319 nan 8.230 nan 0.000 0.431 347 E N -0.456 119.780 120.200 0.059 0.000 2.031 347 E HA -0.290 4.058 4.350 -0.004 0.000 0.193 347 E C 2.279 178.992 176.600 0.188 0.000 0.994 347 E CA 1.368 57.830 56.400 0.104 0.000 0.800 347 E CB -0.258 29.488 29.700 0.076 0.000 0.752 347 E HN 0.399 nan 8.360 nan 0.000 0.447 348 Y N 1.678 122.080 120.300 0.170 0.000 2.151 348 Y HA -0.291 4.256 4.550 -0.004 0.000 0.284 348 Y C 2.406 178.461 175.900 0.259 0.000 1.166 348 Y CA 2.413 60.664 58.100 0.251 0.000 1.163 348 Y CB -0.302 38.373 38.460 0.359 0.000 0.974 348 Y HN 0.163 nan 8.280 nan 0.000 0.511 349 Q N -0.024 119.984 119.800 0.346 0.000 2.124 349 Q HA -0.247 4.090 4.340 -0.004 0.000 0.202 349 Q C 2.286 178.345 176.000 0.098 0.000 0.977 349 Q CA 1.836 57.824 55.803 0.308 0.000 0.850 349 Q CB -0.252 28.730 28.738 0.406 0.000 0.901 349 Q HN 0.711 nan 8.270 nan 0.000 0.429 350 E N -0.055 120.187 120.200 0.071 0.000 2.046 350 E HA -0.130 4.218 4.350 -0.004 0.000 0.190 350 E C 1.646 178.240 176.600 -0.010 0.000 0.982 350 E CA 0.846 57.262 56.400 0.027 0.000 0.800 350 E CB 0.101 29.818 29.700 0.027 0.000 0.756 350 E HN 0.439 nan 8.360 nan 0.000 0.449 351 L N -0.266 120.941 121.223 -0.026 0.000 2.640 351 L HA 0.189 4.526 4.340 -0.004 0.000 0.230 351 L C 1.308 178.099 176.870 -0.132 0.000 1.123 351 L CA -0.025 54.785 54.840 -0.049 0.000 0.900 351 L CB 0.443 42.500 42.059 -0.003 0.000 1.146 351 L HN 0.144 nan 8.230 nan 0.000 0.484 352 D N -0.819 119.419 120.400 -0.270 0.000 2.630 352 D HA -0.051 4.586 4.640 -0.004 0.000 0.137 352 D C 0.459 176.495 176.300 -0.439 0.000 1.483 352 D CA 0.254 54.014 54.000 -0.400 0.000 1.490 352 D CB 0.171 40.605 40.800 -0.609 0.000 1.894 352 D HN -0.034 nan 8.370 nan 0.000 0.269 353 N N 0.244 118.478 118.700 -0.776 0.000 2.735 353 N HA -0.241 4.496 4.740 -0.004 0.000 0.248 353 N C -0.904 174.539 175.510 -0.113 0.000 1.083 353 N CA 0.850 53.726 53.050 -0.290 0.000 0.703 353 N CB -0.848 37.584 38.487 -0.092 0.000 1.005 353 N HN 0.193 nan 8.380 nan 0.000 0.550 354 R N 0.379 120.842 120.500 -0.061 0.000 2.393 354 R HA 0.533 4.870 4.340 -0.004 0.000 0.310 354 R C -0.445 175.977 176.300 0.203 0.000 0.968 354 R CA -0.827 55.320 56.100 0.078 0.000 0.867 354 R CB 0.612 30.953 30.300 0.068 0.000 1.124 354 R HN 0.231 nan 8.270 nan 0.000 0.450 355 L N 4.946 126.224 121.223 0.092 0.000 2.615 355 L HA 0.044 4.381 4.340 -0.004 0.000 0.284 355 L C -1.008 175.909 176.870 0.078 0.000 1.237 355 L CA 1.011 55.886 54.840 0.058 0.000 0.905 355 L CB 0.144 42.208 42.059 0.009 0.000 1.149 355 L HN 0.591 nan 8.230 nan 0.000 0.499 356 L N 6.774 128.018 121.223 0.034 0.000 2.265 356 L HA 0.468 4.806 4.340 -0.004 0.000 0.288 356 L C 0.351 177.202 176.870 -0.031 0.000 1.058 356 L CA -0.446 54.391 54.840 -0.005 0.000 0.809 356 L CB 0.614 42.599 42.059 -0.124 0.000 1.179 356 L HN 0.621 nan 8.230 nan 0.000 0.429 357 R N 5.142 125.638 120.500 -0.007 0.000 2.984 357 R HA 0.324 4.661 4.340 -0.004 0.000 0.252 357 R C -2.314 173.987 176.300 0.001 0.000 1.842 357 R CA -1.033 55.059 56.100 -0.012 0.000 1.389 357 R CB 0.575 30.870 30.300 -0.007 0.000 1.454 357 R HN 0.533 nan 8.270 nan 0.000 0.578 358 P HA 0.570 nan 4.420 nan 0.000 0.302 358 P C -0.016 177.291 177.300 0.011 0.000 1.301 358 P CA -0.329 62.778 63.100 0.012 0.000 0.745 358 P CB 0.876 32.585 31.700 0.016 0.000 1.331 359 G N -2.265 106.545 108.800 0.016 0.000 2.949 359 G HA2 0.648 4.605 3.960 -0.004 0.000 0.285 359 G HA3 0.648 4.605 3.960 -0.004 0.000 0.285 359 G C -1.900 173.016 174.900 0.027 0.000 1.395 359 G CA -0.382 44.730 45.100 0.020 0.000 0.901 359 G HN 0.706 nan 8.290 nan 0.000 0.519 360 A N -0.241 122.603 122.820 0.040 0.000 2.475 360 A HA 0.752 5.069 4.320 -0.004 0.000 0.301 360 A C -0.400 177.226 177.584 0.071 0.000 1.059 360 A CA -0.721 51.347 52.037 0.051 0.000 0.710 360 A CB 1.714 20.751 19.000 0.061 0.000 1.288 360 A HN 0.682 nan 8.150 nan 0.000 0.408 361 K N 1.842 122.277 120.400 0.058 0.000 2.338 361 K HA 0.189 4.506 4.320 -0.004 0.000 0.290 361 K C -1.199 175.458 176.600 0.095 0.000 1.069 361 K CA -0.066 56.261 56.287 0.067 0.000 0.941 361 K CB 0.113 32.633 32.500 0.033 0.000 1.023 361 K HN 0.684 nan 8.250 nan 0.000 0.477 362 Y N 4.735 125.035 120.300 0.001 0.000 2.436 362 Y HA 0.114 4.661 4.550 -0.005 0.000 0.336 362 Y C 0.607 176.507 175.900 0.001 0.000 1.049 362 Y CA -0.074 58.026 58.100 0.001 0.000 1.294 362 Y CB 0.758 39.219 38.460 0.001 0.000 1.179 362 Y HN 0.434 nan 8.280 nan 0.000 0.520 363 V N 3.561 123.167 119.914 -0.513 0.000 3.070 363 V HA 0.583 4.701 4.120 -0.004 0.000 0.345 363 V C 0.663 176.447 176.094 -0.516 0.000 1.403 363 V CA 0.369 62.449 62.300 -0.368 0.000 1.155 363 V CB -0.298 31.412 31.823 -0.189 0.000 1.140 363 V HN 0.835 nan 8.190 nan 0.000 0.505 364 G N 0.054 108.183 108.800 -1.119 0.000 2.702 364 G HA2 0.583 4.541 3.960 -0.004 0.000 0.254 364 G HA3 0.583 4.541 3.960 -0.004 0.000 0.254 364 G C -0.580 174.161 174.900 -0.264 0.000 1.380 364 G CA -0.547 44.132 45.100 -0.702 0.000 1.042 364 G HN 0.275 nan 8.290 nan 0.000 0.557 365 E N -0.712 119.501 120.200 0.021 0.000 2.283 365 E HA 0.511 4.859 4.350 -0.004 0.000 0.267 365 E C -0.531 176.229 176.600 0.267 0.000 1.045 365 E CA -0.234 56.241 56.400 0.126 0.000 0.884 365 E CB 1.961 31.704 29.700 0.072 0.000 1.106 365 E HN 0.184 nan 8.360 nan 0.000 0.408 366 L N 0.764 122.089 121.223 0.170 0.000 2.354 366 L HA 0.270 4.607 4.340 -0.004 0.000 0.264 366 L C -0.017 176.893 176.870 0.066 0.000 1.008 366 L CA -0.693 54.218 54.840 0.118 0.000 0.819 366 L CB 1.502 43.620 42.059 0.098 0.000 1.339 366 L HN 0.473 nan 8.230 nan 0.000 0.420 367 D N 0.242 120.668 120.400 0.043 0.000 2.911 367 D HA -0.142 4.496 4.640 -0.004 0.000 0.227 367 D C -0.060 176.265 176.300 0.041 0.000 1.164 367 D CA 0.484 54.505 54.000 0.034 0.000 0.782 367 D CB -1.093 39.723 40.800 0.027 0.000 1.094 367 D HN 0.116 nan 8.370 nan 0.000 0.425 368 V N 2.005 121.949 119.914 0.050 0.000 2.599 368 V HA 0.079 4.196 4.120 -0.004 0.000 0.300 368 V C -0.753 175.372 176.094 0.052 0.000 1.034 368 V CA -0.523 61.804 62.300 0.046 0.000 1.115 368 V CB 0.487 32.339 31.823 0.050 0.000 0.934 368 V HN 0.090 nan 8.190 nan 0.000 0.485 369 P HA 0.122 nan 4.420 nan 0.000 0.278 369 P C -1.016 176.330 177.300 0.076 0.000 1.238 369 P CA -0.474 62.661 63.100 0.060 0.000 0.794 369 P CB 0.527 32.248 31.700 0.035 0.000 0.955 370 Y N 3.075 123.377 120.300 0.004 0.000 2.624 370 Y HA 0.195 4.742 4.550 -0.005 0.000 0.354 370 Y C -0.183 175.719 175.900 0.003 0.000 1.051 370 Y CA -0.194 57.908 58.100 0.003 0.000 1.377 370 Y CB -0.008 38.453 38.460 0.002 0.000 1.168 370 Y HN 0.051 nan 8.280 nan 0.000 0.525 371 V N 9.559 129.268 119.914 -0.342 0.000 2.530 371 V HA 0.179 4.297 4.120 -0.004 0.000 0.282 371 V C -1.870 174.021 176.094 -0.339 0.000 1.048 371 V CA -1.874 60.285 62.300 -0.234 0.000 0.997 371 V CB 0.651 32.371 31.823 -0.170 0.000 0.987 371 V HN 0.722 nan 8.190 nan 0.000 0.477 372 P HA -0.018 nan 4.420 nan 0.000 0.265 372 P C 0.730 177.976 177.300 -0.091 0.000 1.187 372 P CA -0.153 62.922 63.100 -0.042 0.000 0.766 372 P CB 0.513 32.225 31.700 0.019 0.000 0.820 373 L N 3.965 125.158 121.223 -0.050 0.000 1.997 373 L HA -0.244 4.093 4.340 -0.004 0.000 0.216 373 L C 2.018 178.862 176.870 -0.043 0.000 1.074 373 L CA 2.140 56.949 54.840 -0.052 0.000 0.763 373 L CB -1.122 40.937 42.059 0.000 0.000 0.890 373 L HN 0.478 nan 8.230 nan 0.000 0.434 374 E N -0.302 119.885 120.200 -0.022 0.000 2.347 374 E HA -0.067 4.280 4.350 -0.004 0.000 0.196 374 E C 1.639 178.224 176.600 -0.025 0.000 1.008 374 E CA 1.025 57.414 56.400 -0.018 0.000 0.852 374 E CB -0.664 29.032 29.700 -0.007 0.000 0.783 374 E HN 0.529 nan 8.360 nan 0.000 0.505 375 A N 1.161 123.961 122.820 -0.033 0.000 2.302 375 A HA 0.127 4.444 4.320 -0.004 0.000 0.219 375 A C 0.926 178.482 177.584 -0.046 0.000 1.243 375 A CA -0.277 51.740 52.037 -0.034 0.000 0.856 375 A CB -0.239 18.743 19.000 -0.030 0.000 0.893 375 A HN 0.067 nan 8.150 nan 0.000 0.491 376 R N 0.000 120.467 120.500 -0.054 0.000 2.786 376 R HA 0.000 4.337 4.340 -0.004 0.000 0.208 376 R CA 0.000 56.065 56.100 -0.058 0.000 0.921 376 R CB 0.000 30.252 30.300 -0.080 0.000 0.687 376 R HN 0.000 nan 8.270 nan 0.000 0.535