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 1yo6_1_E DATA FIRST_RESID 2 DATA SEQUENCE SPGSVVVTGA NRGIGLGLVQ QLVKDKNIRH IIATARDVEK ATELKSIKDS DATA SEQUENCE RVHVLPLTVT CDKSLDTFVS KVGEIVGSDG LSLLINNAGV LLSYGTNTEP DATA SEQUENCE NRAVIAEQLD VNTTSVVLLT QKLLPLLKNA ASKESGDQLS VSRAAVITIS DATA SEQUENCE SGLGSITDNT SGSAQFPVLA YRMSKAAINM FGRTLAVDLK DDNVLVVNFC DATA SEQUENCE PGXXXXXXXX XXXXXXVEQS TAELISSFNK LDNSHNGRFF MRNLKPYEF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.602 174.600 0.003 0.000 1.055 2 S CA 0.000 58.205 58.200 0.008 0.000 1.107 2 S CB 0.000 63.202 63.200 0.003 0.000 0.593 3 P HA 0.281 nan 4.420 nan 0.000 0.278 3 P C 1.022 178.322 177.300 0.000 0.000 1.238 3 P CA -0.305 62.794 63.100 -0.001 0.000 0.794 3 P CB 0.674 32.368 31.700 -0.009 0.000 0.955 4 G N 2.444 111.246 108.800 0.005 0.000 2.459 4 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.217 4 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.217 4 G C 0.422 175.341 174.900 0.032 0.000 1.183 4 G CA 0.760 45.866 45.100 0.011 0.000 0.776 4 G HN 0.751 nan 8.290 nan 0.000 0.552 5 S N -1.329 114.399 115.700 0.046 0.000 2.536 5 S HA 0.717 5.186 4.470 -0.001 0.000 0.287 5 S C -1.144 173.468 174.600 0.021 0.000 1.101 5 S CA -0.839 57.400 58.200 0.065 0.000 0.950 5 S CB 2.729 65.979 63.200 0.084 0.000 1.056 5 S HN 0.239 nan 8.310 nan 0.000 0.481 6 V N 1.735 121.662 119.914 0.023 0.000 2.914 6 V HA 0.748 4.867 4.120 -0.001 0.000 0.314 6 V C -0.788 175.326 176.094 0.032 0.000 1.084 6 V CA -0.753 61.554 62.300 0.012 0.000 0.963 6 V CB 2.071 33.900 31.823 0.010 0.000 1.025 6 V HN 0.863 nan 8.190 nan 0.000 0.432 7 V N 2.839 122.780 119.914 0.045 0.000 2.588 7 V HA 0.578 4.698 4.120 -0.001 0.000 0.304 7 V C -0.853 175.293 176.094 0.086 0.000 1.042 7 V CA -0.482 61.882 62.300 0.107 0.000 0.877 7 V CB 2.202 34.127 31.823 0.169 0.000 0.996 7 V HN 0.616 nan 8.190 nan 0.000 0.425 8 V N 3.814 123.779 119.914 0.084 0.000 2.419 8 V HA 0.379 4.498 4.120 -0.001 0.000 0.287 8 V C 0.309 176.415 176.094 0.020 0.000 1.017 8 V CA -0.617 61.713 62.300 0.051 0.000 0.844 8 V CB 1.952 33.803 31.823 0.047 0.000 1.011 8 V HN 1.003 nan 8.190 nan 0.000 0.429 9 T N 0.617 115.170 114.554 -0.002 0.000 2.913 9 T HA 0.509 4.858 4.350 -0.001 0.000 0.297 9 T C 1.053 175.728 174.700 -0.042 0.000 1.029 9 T CA 0.385 62.443 62.100 -0.070 0.000 1.104 9 T CB 1.327 70.149 68.868 -0.076 0.000 0.964 9 T HN 1.943 nan 8.240 nan 0.000 0.532 10 G N 1.203 109.963 108.800 -0.066 0.000 2.371 10 G HA2 0.000 3.960 3.960 -0.001 0.000 0.299 10 G HA3 0.000 3.960 3.960 -0.001 0.000 0.299 10 G C 0.673 175.567 174.900 -0.010 0.000 1.014 10 G CA -0.024 45.056 45.100 -0.035 0.000 1.097 10 G HN 1.529 nan 8.290 nan 0.000 0.512 11 A N 0.317 123.131 122.820 -0.010 0.000 2.275 11 A HA 0.165 4.484 4.320 -0.001 0.000 0.212 11 A C 2.103 179.692 177.584 0.009 0.000 1.201 11 A CA 1.066 53.108 52.037 0.008 0.000 0.843 11 A CB -0.203 18.807 19.000 0.017 0.000 0.873 11 A HN 0.836 nan 8.150 nan 0.000 0.492 12 N N 0.088 118.789 118.700 0.001 0.000 2.381 12 N HA -0.097 4.643 4.740 -0.001 0.000 0.182 12 N C 0.440 175.954 175.510 0.006 0.000 1.025 12 N CA 0.656 53.708 53.050 0.003 0.000 0.888 12 N CB 0.022 38.507 38.487 -0.002 0.000 0.965 12 N HN 0.317 nan 8.380 nan 0.000 0.438 13 R N -0.948 119.557 120.500 0.007 0.000 2.947 13 R HA 0.451 4.790 4.340 -0.001 0.000 0.253 13 R C 1.033 177.341 176.300 0.014 0.000 1.208 13 R CA -0.194 55.911 56.100 0.009 0.000 1.012 13 R CB -0.652 29.652 30.300 0.006 0.000 1.267 13 R HN 0.092 nan 8.270 nan 0.000 0.473 14 G N 1.476 110.283 108.800 0.013 0.000 2.596 14 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.421 14 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.421 14 G C 1.197 176.110 174.900 0.023 0.000 1.364 14 G CA 0.838 45.948 45.100 0.017 0.000 0.954 14 G HN 0.488 nan 8.290 nan 0.000 0.524 15 I N 1.454 122.044 120.570 0.032 0.000 2.091 15 I HA -0.263 3.906 4.170 -0.001 0.000 0.240 15 I C 3.207 179.349 176.117 0.041 0.000 1.046 15 I CA 2.715 64.039 61.300 0.040 0.000 1.306 15 I CB -2.161 35.877 38.000 0.063 0.000 1.018 15 I HN 0.694 nan 8.210 nan 0.000 0.404 16 G N 1.227 110.053 108.800 0.042 0.000 2.529 16 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.219 16 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.219 16 G C 1.741 176.660 174.900 0.033 0.000 1.177 16 G CA 1.104 46.228 45.100 0.039 0.000 0.773 16 G HN 0.367 nan 8.290 nan 0.000 0.573 17 L N 1.659 122.897 121.223 0.025 0.000 2.131 17 L HA 0.142 4.481 4.340 -0.001 0.000 0.210 17 L C 2.684 179.566 176.870 0.020 0.000 1.092 17 L CA 2.338 57.191 54.840 0.021 0.000 0.759 17 L CB -0.937 41.131 42.059 0.015 0.000 0.903 17 L HN 0.167 nan 8.230 nan 0.000 0.435 18 G N -0.868 107.943 108.800 0.019 0.000 2.408 18 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.215 18 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.215 18 G C 1.593 176.502 174.900 0.016 0.000 1.156 18 G CA 0.689 45.797 45.100 0.012 0.000 0.793 18 G HN 0.410 nan 8.290 nan 0.000 0.535 19 L N 0.391 121.631 121.223 0.029 0.000 2.012 19 L HA -0.138 4.201 4.340 -0.001 0.000 0.210 19 L C 3.019 179.916 176.870 0.046 0.000 1.073 19 L CA 0.824 55.692 54.840 0.047 0.000 0.748 19 L CB -0.566 41.540 42.059 0.078 0.000 0.891 19 L HN 0.093 nan 8.230 nan 0.000 0.431 20 V N -0.510 119.429 119.914 0.042 0.000 2.255 20 V HA -0.339 3.780 4.120 -0.001 0.000 0.247 20 V C 2.433 178.546 176.094 0.031 0.000 1.051 20 V CA 1.879 64.203 62.300 0.040 0.000 1.018 20 V CB -0.728 31.119 31.823 0.040 0.000 0.641 20 V HN 0.507 nan 8.190 nan 0.000 0.445 21 Q N -0.599 119.215 119.800 0.024 0.000 2.197 21 Q HA -0.275 4.065 4.340 -0.001 0.000 0.207 21 Q C 2.399 178.407 176.000 0.012 0.000 0.984 21 Q CA 1.628 57.441 55.803 0.016 0.000 0.869 21 Q CB -0.220 28.524 28.738 0.010 0.000 0.906 21 Q HN 0.620 nan 8.270 nan 0.000 0.426 22 Q N -0.149 119.658 119.800 0.011 0.000 2.083 22 Q HA -0.070 4.270 4.340 -0.001 0.000 0.198 22 Q C 2.168 178.177 176.000 0.014 0.000 0.969 22 Q CA 0.775 56.580 55.803 0.004 0.000 0.838 22 Q CB -0.166 28.568 28.738 -0.007 0.000 0.900 22 Q HN 0.318 nan 8.270 nan 0.000 0.436 23 L N 0.894 122.134 121.223 0.029 0.000 2.079 23 L HA -0.139 4.201 4.340 -0.001 0.000 0.210 23 L C 2.591 179.474 176.870 0.022 0.000 1.081 23 L CA 1.508 56.368 54.840 0.032 0.000 0.752 23 L CB -1.998 40.086 42.059 0.041 0.000 0.896 23 L HN 0.174 nan 8.230 nan 0.000 0.433 24 V N -2.471 117.456 119.914 0.021 0.000 2.490 24 V HA -0.244 3.876 4.120 -0.001 0.000 0.250 24 V C 2.376 178.476 176.094 0.010 0.000 1.061 24 V CA 1.391 63.702 62.300 0.017 0.000 1.064 24 V CB -0.872 30.963 31.823 0.019 0.000 0.670 24 V HN 0.379 nan 8.190 nan 0.000 0.461 25 K N 0.639 121.043 120.400 0.007 0.000 2.209 25 K HA -0.093 4.227 4.320 -0.001 0.000 0.204 25 K C 1.056 177.656 176.600 0.001 0.000 1.048 25 K CA 1.216 57.504 56.287 0.002 0.000 0.940 25 K CB -0.289 32.211 32.500 -0.002 0.000 0.729 25 K HN 0.517 nan 8.250 nan 0.000 0.451 26 D N 1.740 122.142 120.400 0.004 0.000 2.470 26 D HA -0.008 4.632 4.640 -0.001 0.000 0.226 26 D C 0.267 176.566 176.300 -0.001 0.000 1.196 26 D CA 0.088 54.090 54.000 0.002 0.000 0.979 26 D CB 0.435 41.239 40.800 0.008 0.000 1.059 26 D HN -0.176 nan 8.370 nan 0.000 0.515 27 K N 2.218 122.616 120.400 -0.004 0.000 2.664 27 K HA -0.024 4.295 4.320 -0.001 0.000 0.193 27 K C 0.430 177.021 176.600 -0.014 0.000 1.028 27 K CA 0.143 56.425 56.287 -0.008 0.000 1.005 27 K CB 0.081 32.577 32.500 -0.007 0.000 0.815 27 K HN 0.421 nan 8.250 nan 0.000 0.496 28 N N 0.232 118.925 118.700 -0.012 0.000 2.236 28 N HA 0.110 4.850 4.740 -0.001 0.000 0.196 28 N C 0.352 175.848 175.510 -0.023 0.000 1.114 28 N CA 0.062 53.103 53.050 -0.016 0.000 0.859 28 N CB 0.797 39.279 38.487 -0.009 0.000 0.982 28 N HN 0.166 nan 8.380 nan 0.000 0.493 29 I N 0.548 121.103 120.570 -0.026 0.000 2.488 29 I HA 0.215 4.384 4.170 -0.001 0.000 0.299 29 I C 1.494 177.562 176.117 -0.082 0.000 0.984 29 I CA -0.486 60.793 61.300 -0.036 0.000 1.250 29 I CB 1.726 39.717 38.000 -0.014 0.000 1.389 29 I HN -0.211 nan 8.210 nan 0.000 0.488 30 R N 1.991 122.406 120.500 -0.141 0.000 2.123 30 R HA 0.152 4.491 4.340 -0.001 0.000 0.209 30 R C -0.228 175.745 176.300 -0.544 0.000 1.078 30 R CA 0.509 56.401 56.100 -0.346 0.000 1.028 30 R CB 0.181 30.228 30.300 -0.421 0.000 0.939 30 R HN 0.599 nan 8.270 nan 0.000 0.463 31 H N -0.445 118.601 119.070 -0.040 0.000 2.823 31 H HA 0.377 4.933 4.556 -0.001 0.000 0.332 31 H C -0.996 174.284 175.328 -0.080 0.000 0.980 31 H CA -0.434 55.552 56.048 -0.102 0.000 1.286 31 H CB 1.939 31.584 29.762 -0.196 0.000 1.541 31 H HN -0.071 nan 8.280 nan 0.000 0.521 32 I N 5.001 125.606 120.570 0.058 0.000 2.371 32 I HA 0.236 4.406 4.170 -0.001 0.000 0.282 32 I C -0.433 175.721 176.117 0.063 0.000 1.031 32 I CA -0.341 60.993 61.300 0.057 0.000 1.180 32 I CB 0.729 38.766 38.000 0.063 0.000 1.336 32 I HN 0.485 nan 8.210 nan 0.000 0.467 33 I N 6.276 126.879 120.570 0.054 0.000 2.287 33 I HA 0.404 4.574 4.170 -0.001 0.000 0.290 33 I C 0.514 176.709 176.117 0.130 0.000 1.069 33 I CA -0.070 61.289 61.300 0.099 0.000 1.237 33 I CB 0.962 39.022 38.000 0.099 0.000 1.418 33 I HN 0.548 nan 8.210 nan 0.000 0.481 34 A N 4.756 127.642 122.820 0.110 0.000 2.305 34 A HA 0.796 5.115 4.320 -0.001 0.000 0.322 34 A C 0.145 177.749 177.584 0.033 0.000 1.187 34 A CA -0.424 51.651 52.037 0.065 0.000 0.825 34 A CB 0.892 19.926 19.000 0.055 0.000 1.164 34 A HN 0.647 nan 8.150 nan 0.000 0.498 35 T N -1.039 113.490 114.554 -0.042 0.000 2.932 35 T HA 0.846 5.196 4.350 -0.001 0.000 0.289 35 T C -0.406 174.242 174.700 -0.087 0.000 1.039 35 T CA -0.120 61.910 62.100 -0.118 0.000 1.024 35 T CB 1.794 70.457 68.868 -0.342 0.000 1.090 35 T HN 1.901 nan 8.240 nan 0.000 0.496 36 A N 1.505 124.276 122.820 -0.081 0.000 2.515 36 A HA 0.684 5.003 4.320 -0.001 0.000 0.298 36 A C 0.978 178.525 177.584 -0.061 0.000 1.059 36 A CA -0.945 51.060 52.037 -0.054 0.000 0.698 36 A CB 1.723 20.708 19.000 -0.025 0.000 1.289 36 A HN 0.986 nan 8.150 nan 0.000 0.404 37 R N 0.171 120.641 120.500 -0.050 0.000 2.075 37 R HA -0.119 4.220 4.340 -0.001 0.000 0.232 37 R C -0.429 175.854 176.300 -0.029 0.000 1.126 37 R CA 2.030 58.104 56.100 -0.044 0.000 0.963 37 R CB 0.096 30.376 30.300 -0.032 0.000 0.858 37 R HN 0.739 nan 8.270 nan 0.000 0.435 38 D N 0.369 120.757 120.400 -0.020 0.000 2.432 38 D HA 0.026 4.665 4.640 -0.001 0.000 0.265 38 D C 0.690 176.985 176.300 -0.008 0.000 1.160 38 D CA -0.266 53.727 54.000 -0.011 0.000 0.911 38 D CB 1.628 42.423 40.800 -0.008 0.000 1.052 38 D HN -0.035 nan 8.370 nan 0.000 0.508 39 V N 4.026 123.936 119.914 -0.006 0.000 2.295 39 V HA -0.206 3.913 4.120 -0.001 0.000 0.246 39 V C 1.688 177.784 176.094 0.003 0.000 1.049 39 V CA 1.975 64.275 62.300 -0.000 0.000 1.024 39 V CB -0.291 31.536 31.823 0.006 0.000 0.648 39 V HN 0.605 nan 8.190 nan 0.000 0.447 40 E N -0.506 119.696 120.200 0.003 0.000 2.339 40 E HA -0.275 4.074 4.350 -0.001 0.000 0.201 40 E C 1.639 178.240 176.600 0.002 0.000 1.015 40 E CA 1.318 57.720 56.400 0.003 0.000 0.841 40 E CB -0.066 29.635 29.700 0.003 0.000 0.754 40 E HN 0.486 nan 8.360 nan 0.000 0.508 41 K N -0.688 119.713 120.400 0.001 0.000 2.374 41 K HA 0.202 4.522 4.320 -0.001 0.000 0.202 41 K C 0.394 176.995 176.600 0.002 0.000 1.040 41 K CA 0.191 56.479 56.287 0.001 0.000 1.085 41 K CB 1.052 33.552 32.500 0.000 0.000 0.873 41 K HN -0.030 nan 8.250 nan 0.000 0.539 42 A N 1.633 124.454 122.820 0.002 0.000 2.958 42 A HA 0.028 4.348 4.320 -0.001 0.000 0.247 42 A C 1.422 179.010 177.584 0.006 0.000 1.679 42 A CA 0.415 52.454 52.037 0.003 0.000 1.345 42 A CB -1.397 17.605 19.000 0.003 0.000 1.013 42 A HN 0.396 nan 8.150 nan 0.000 0.641 43 T N -1.863 112.694 114.554 0.005 0.000 2.665 43 T HA -0.277 4.072 4.350 -0.001 0.000 0.268 43 T C 1.548 176.252 174.700 0.007 0.000 1.035 43 T CA 1.722 63.825 62.100 0.005 0.000 1.151 43 T CB -0.336 68.535 68.868 0.004 0.000 0.862 43 T HN 0.637 nan 8.240 nan 0.000 0.438 44 E N 0.190 120.394 120.200 0.007 0.000 2.106 44 E HA -0.076 4.273 4.350 -0.001 0.000 0.192 44 E C 2.090 178.697 176.600 0.010 0.000 0.984 44 E CA 0.827 57.232 56.400 0.008 0.000 0.806 44 E CB -0.155 29.549 29.700 0.007 0.000 0.750 44 E HN 0.428 nan 8.360 nan 0.000 0.458 45 L N 1.488 122.718 121.223 0.012 0.000 2.044 45 L HA -0.117 4.222 4.340 -0.001 0.000 0.205 45 L C 1.738 178.619 176.870 0.019 0.000 1.075 45 L CA 1.829 56.679 54.840 0.017 0.000 0.747 45 L CB -0.229 41.840 42.059 0.017 0.000 0.903 45 L HN -0.091 nan 8.230 nan 0.000 0.435 46 K N -0.384 120.026 120.400 0.016 0.000 2.442 46 K HA -0.097 4.223 4.320 -0.001 0.000 0.198 46 K C 2.031 178.639 176.600 0.013 0.000 1.044 46 K CA 1.167 57.463 56.287 0.015 0.000 0.948 46 K CB -0.315 32.192 32.500 0.011 0.000 0.762 46 K HN 0.605 nan 8.250 nan 0.000 0.472 47 S N 0.857 116.564 115.700 0.012 0.000 2.461 47 S HA -0.015 4.454 4.470 -0.001 0.000 0.228 47 S C 0.935 175.542 174.600 0.012 0.000 1.005 47 S CA -0.010 58.196 58.200 0.010 0.000 0.942 47 S CB -0.397 62.808 63.200 0.008 0.000 0.776 47 S HN 0.136 nan 8.310 nan 0.000 0.514 48 I N 2.528 123.107 120.570 0.016 0.000 2.662 48 I HA 0.046 4.216 4.170 -0.001 0.000 0.285 48 I C 1.279 177.407 176.117 0.018 0.000 1.161 48 I CA -0.030 61.281 61.300 0.018 0.000 1.415 48 I CB 0.680 38.695 38.000 0.025 0.000 1.385 48 I HN 0.249 nan 8.210 nan 0.000 0.552 49 K N 3.031 123.440 120.400 0.014 0.000 2.137 49 K HA -0.045 4.274 4.320 -0.001 0.000 0.202 49 K C 0.614 177.223 176.600 0.015 0.000 1.052 49 K CA 0.186 56.480 56.287 0.012 0.000 0.961 49 K CB -0.035 32.470 32.500 0.008 0.000 0.741 49 K HN 0.604 nan 8.250 nan 0.000 0.452 50 D N 1.643 122.054 120.400 0.019 0.000 3.046 50 D HA -0.108 4.532 4.640 -0.001 0.000 0.213 50 D C 0.720 177.041 176.300 0.034 0.000 1.074 50 D CA 0.392 54.407 54.000 0.025 0.000 0.785 50 D CB 0.655 41.473 40.800 0.030 0.000 1.160 50 D HN 0.227 nan 8.370 nan 0.000 0.524 51 S N 3.736 119.453 115.700 0.028 0.000 2.607 51 S HA -0.007 4.462 4.470 -0.001 0.000 0.224 51 S C 1.426 176.075 174.600 0.082 0.000 0.969 51 S CA 0.053 58.271 58.200 0.030 0.000 0.927 51 S CB 0.181 63.389 63.200 0.013 0.000 0.772 51 S HN 0.505 nan 8.310 nan 0.000 0.533 52 R N 1.149 121.705 120.500 0.094 0.000 2.246 52 R HA 0.165 4.504 4.340 -0.001 0.000 0.199 52 R C 0.595 177.045 176.300 0.249 0.000 0.984 52 R CA 0.575 56.753 56.100 0.131 0.000 1.015 52 R CB -0.218 30.103 30.300 0.035 0.000 0.930 52 R HN 0.543 nan 8.270 nan 0.000 0.475 53 V N -0.482 119.566 119.914 0.223 0.000 2.465 53 V HA 0.263 4.382 4.120 -0.001 0.000 0.279 53 V C -0.388 175.929 176.094 0.371 0.000 1.045 53 V CA -0.638 61.812 62.300 0.249 0.000 0.938 53 V CB 1.059 32.959 31.823 0.129 0.000 0.986 53 V HN 0.160 nan 8.190 nan 0.000 0.467 54 H N 3.435 122.552 119.070 0.078 0.000 2.762 54 H HA 0.444 4.999 4.556 -0.001 0.000 0.310 54 H C -0.831 174.541 175.328 0.074 0.000 1.004 54 H CA -0.942 55.150 56.048 0.074 0.000 1.267 54 H CB 2.010 31.820 29.762 0.079 0.000 1.437 54 H HN 0.623 nan 8.280 nan 0.000 0.498 55 V N 6.256 126.263 119.914 0.156 0.000 2.397 55 V HA 0.034 4.153 4.120 -0.001 0.000 0.262 55 V C 0.367 176.522 176.094 0.102 0.000 1.047 55 V CA 0.169 62.531 62.300 0.103 0.000 1.003 55 V CB -0.117 31.741 31.823 0.059 0.000 1.037 55 V HN 0.545 nan 8.190 nan 0.000 0.480 56 L N 8.331 129.621 121.223 0.111 0.000 2.331 56 L HA 0.581 4.921 4.340 -0.001 0.000 0.275 56 L C -2.127 174.756 176.870 0.022 0.000 1.022 56 L CA -1.897 53.011 54.840 0.113 0.000 0.812 56 L CB 2.660 44.870 42.059 0.252 0.000 1.257 56 L HN 0.399 nan 8.230 nan 0.000 0.435 57 P HA 0.326 nan 4.420 nan 0.000 0.284 57 P C -1.320 175.934 177.300 -0.076 0.000 1.253 57 P CA -0.411 62.676 63.100 -0.023 0.000 0.800 57 P CB 2.080 33.783 31.700 0.005 0.000 0.961 58 L N 2.055 123.204 121.223 -0.124 0.000 2.641 58 L HA 0.435 4.775 4.340 -0.001 0.000 0.261 58 L C -1.226 175.568 176.870 -0.128 0.000 0.926 58 L CA -0.052 54.681 54.840 -0.178 0.000 0.917 58 L CB 2.047 43.842 42.059 -0.441 0.000 1.361 58 L HN 0.450 nan 8.230 nan 0.000 0.417 59 T N 3.887 118.391 114.554 -0.083 0.000 2.912 59 T HA 0.379 4.729 4.350 -0.001 0.000 0.326 59 T C 1.313 175.982 174.700 -0.052 0.000 1.080 59 T CA 0.041 62.107 62.100 -0.058 0.000 1.000 59 T CB 0.559 69.407 68.868 -0.033 0.000 1.008 59 T HN 0.941 nan 8.240 nan 0.000 0.473 60 V N 3.169 123.047 119.914 -0.060 0.000 2.546 60 V HA -0.102 4.018 4.120 -0.001 0.000 0.254 60 V C 2.350 178.426 176.094 -0.030 0.000 1.076 60 V CA 2.346 64.618 62.300 -0.046 0.000 1.087 60 V CB -1.976 29.818 31.823 -0.047 0.000 0.674 60 V HN 0.944 nan 8.190 nan 0.000 0.470 61 T N -3.075 111.463 114.554 -0.028 0.000 3.085 61 T HA 0.025 4.375 4.350 -0.001 0.000 0.263 61 T C 0.952 175.642 174.700 -0.018 0.000 1.127 61 T CA 0.603 62.688 62.100 -0.024 0.000 1.103 61 T CB -0.921 67.934 68.868 -0.022 0.000 0.921 61 T HN 0.646 nan 8.240 nan 0.000 0.510 62 C N 2.713 122.005 119.300 -0.013 0.000 2.285 62 C HA 0.382 4.842 4.460 -0.001 0.000 0.335 62 C C 1.379 176.371 174.990 0.002 0.000 1.267 62 C CA -0.829 58.186 59.018 -0.006 0.000 1.762 62 C CB -0.232 27.506 27.740 -0.003 0.000 2.365 62 C HN 0.385 nan 8.230 nan 0.000 0.527 63 D N 2.997 123.398 120.400 0.002 0.000 2.144 63 D HA -0.104 4.536 4.640 -0.001 0.000 0.199 63 D C 1.777 178.087 176.300 0.017 0.000 0.984 63 D CA 1.456 55.460 54.000 0.007 0.000 0.834 63 D CB 0.105 40.906 40.800 0.001 0.000 0.955 63 D HN 0.610 nan 8.370 nan 0.000 0.465 64 K N 0.453 120.862 120.400 0.015 0.000 2.057 64 K HA -0.023 4.297 4.320 -0.001 0.000 0.206 64 K C 2.179 178.800 176.600 0.034 0.000 1.050 64 K CA 0.569 56.868 56.287 0.020 0.000 0.935 64 K CB -0.415 32.094 32.500 0.014 0.000 0.715 64 K HN -0.113 nan 8.250 nan 0.000 0.439 65 S N 0.260 115.980 115.700 0.033 0.000 2.359 65 S HA -0.097 4.372 4.470 -0.001 0.000 0.224 65 S C 1.758 176.414 174.600 0.092 0.000 1.035 65 S CA 1.190 59.418 58.200 0.047 0.000 1.018 65 S CB -0.313 62.898 63.200 0.018 0.000 0.876 65 S HN 0.194 nan 8.310 nan 0.000 0.448 66 L N 1.388 122.662 121.223 0.084 0.000 1.971 66 L HA -0.184 4.155 4.340 -0.001 0.000 0.215 66 L C 2.451 179.399 176.870 0.130 0.000 1.072 66 L CA 1.780 56.702 54.840 0.136 0.000 0.758 66 L CB -0.867 41.242 42.059 0.083 0.000 0.889 66 L HN 0.286 nan 8.230 nan 0.000 0.433 67 D N -0.515 119.927 120.400 0.069 0.000 2.149 67 D HA -0.188 4.451 4.640 -0.001 0.000 0.194 67 D C 2.108 178.432 176.300 0.041 0.000 1.001 67 D CA 2.052 56.076 54.000 0.040 0.000 0.849 67 D CB -0.245 40.569 40.800 0.024 0.000 0.939 67 D HN 0.360 nan 8.370 nan 0.000 0.449 68 T N 0.628 115.222 114.554 0.066 0.000 2.701 68 T HA -0.148 4.202 4.350 -0.001 0.000 0.263 68 T C 1.694 176.451 174.700 0.094 0.000 1.040 68 T CA 0.772 62.912 62.100 0.067 0.000 1.147 68 T CB -0.530 68.381 68.868 0.072 0.000 0.865 68 T HN 0.117 nan 8.240 nan 0.000 0.426 69 F N 2.160 122.108 119.950 -0.003 0.000 2.120 69 F HA -0.151 4.376 4.527 -0.001 0.000 0.300 69 F C 2.168 177.963 175.800 -0.008 0.000 1.095 69 F CA 0.770 58.768 58.000 -0.003 0.000 1.249 69 F CB -0.847 38.152 39.000 -0.001 0.000 0.995 69 F HN -0.072 nan 8.300 nan 0.000 0.480 70 V N -0.703 119.088 119.914 -0.206 0.000 2.407 70 V HA -0.269 3.851 4.120 -0.001 0.000 0.248 70 V C 2.698 178.656 176.094 -0.227 0.000 1.055 70 V CA 1.972 64.092 62.300 -0.301 0.000 1.049 70 V CB -0.898 30.860 31.823 -0.108 0.000 0.662 70 V HN 0.514 nan 8.190 nan 0.000 0.455 71 S N -0.859 114.767 115.700 -0.123 0.000 2.368 71 S HA -0.214 4.255 4.470 -0.001 0.000 0.225 71 S C 2.079 176.614 174.600 -0.108 0.000 1.030 71 S CA 1.670 59.818 58.200 -0.088 0.000 0.999 71 S CB -0.126 63.051 63.200 -0.038 0.000 0.844 71 S HN 0.464 nan 8.310 nan 0.000 0.459 72 K N 1.180 121.511 120.400 -0.115 0.000 2.001 72 K HA -0.011 4.308 4.320 -0.001 0.000 0.208 72 K C 2.115 178.613 176.600 -0.170 0.000 1.048 72 K CA 1.502 57.731 56.287 -0.096 0.000 0.932 72 K CB -1.054 31.437 32.500 -0.014 0.000 0.715 72 K HN 0.433 nan 8.250 nan 0.000 0.437 73 V N -1.210 118.509 119.914 -0.325 0.000 2.490 73 V HA -0.111 4.009 4.120 -0.001 0.000 0.250 73 V C 1.926 177.867 176.094 -0.255 0.000 1.061 73 V CA 2.269 64.366 62.300 -0.338 0.000 1.064 73 V CB -1.305 30.217 31.823 -0.502 0.000 0.670 73 V HN 0.252 nan 8.190 nan 0.000 0.461 74 G N -0.140 108.529 108.800 -0.218 0.000 2.418 74 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.217 74 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.217 74 G C 1.554 176.375 174.900 -0.132 0.000 1.158 74 G CA 0.915 45.922 45.100 -0.155 0.000 0.771 74 G HN 0.682 nan 8.290 nan 0.000 0.545 75 E N 0.209 120.338 120.200 -0.118 0.000 2.077 75 E HA -0.107 4.243 4.350 -0.001 0.000 0.193 75 E C 2.495 179.027 176.600 -0.112 0.000 0.989 75 E CA 0.770 57.118 56.400 -0.087 0.000 0.800 75 E CB -0.196 29.470 29.700 -0.056 0.000 0.746 75 E HN 0.511 nan 8.360 nan 0.000 0.452 76 I N 1.115 121.583 120.570 -0.170 0.000 2.202 76 I HA -0.232 3.937 4.170 -0.001 0.000 0.242 76 I C 2.679 178.498 176.117 -0.496 0.000 1.091 76 I CA 1.270 62.392 61.300 -0.297 0.000 1.368 76 I CB -0.239 37.532 38.000 -0.383 0.000 1.058 76 I HN 0.149 nan 8.210 nan 0.000 0.410 77 V N -1.044 118.633 119.914 -0.394 0.000 2.591 77 V HA 0.270 4.390 4.120 -0.001 0.000 0.249 77 V C 1.435 177.449 176.094 -0.134 0.000 1.053 77 V CA 0.741 62.864 62.300 -0.296 0.000 1.068 77 V CB -1.366 30.348 31.823 -0.182 0.000 0.689 77 V HN 0.590 nan 8.190 nan 0.000 0.462 78 G N 1.197 109.928 108.800 -0.114 0.000 2.528 78 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.262 78 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.262 78 G C 0.898 175.773 174.900 -0.042 0.000 1.200 78 G CA 1.358 46.422 45.100 -0.061 0.000 0.951 78 G HN 1.688 nan 8.290 nan 0.000 0.566 79 S N 0.055 115.742 115.700 -0.022 0.000 2.607 79 S HA 0.131 4.601 4.470 -0.001 0.000 0.224 79 S C 1.329 175.922 174.600 -0.011 0.000 0.969 79 S CA 1.640 59.831 58.200 -0.016 0.000 0.927 79 S CB 0.229 63.424 63.200 -0.008 0.000 0.772 79 S HN 0.503 nan 8.310 nan 0.000 0.533 80 D N 1.656 122.051 120.400 -0.008 0.000 2.213 80 D HA 0.319 4.958 4.640 -0.001 0.000 0.205 80 D C 1.358 177.652 176.300 -0.010 0.000 0.961 80 D CA 1.285 55.285 54.000 0.001 0.000 0.853 80 D CB -0.105 40.708 40.800 0.022 0.000 0.967 80 D HN 0.631 nan 8.370 nan 0.000 0.496 81 G N 0.080 108.864 108.800 -0.026 0.000 2.728 81 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.294 81 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.294 81 G C -0.832 174.044 174.900 -0.040 0.000 1.342 81 G CA -0.425 44.654 45.100 -0.036 0.000 0.866 81 G HN 0.270 nan 8.290 nan 0.000 0.534 82 L N 1.122 122.318 121.223 -0.044 0.000 2.262 82 L HA 0.495 4.835 4.340 -0.001 0.000 0.288 82 L C 1.503 178.358 176.870 -0.024 0.000 1.035 82 L CA -0.271 54.543 54.840 -0.043 0.000 0.820 82 L CB 1.202 43.226 42.059 -0.058 0.000 1.204 82 L HN 0.710 nan 8.230 nan 0.000 0.424 83 S N 4.805 120.496 115.700 -0.015 0.000 2.355 83 S HA 0.106 4.576 4.470 -0.001 0.000 0.222 83 S C 0.423 175.008 174.600 -0.024 0.000 1.031 83 S CA 0.710 58.902 58.200 -0.013 0.000 0.993 83 S CB 0.116 63.313 63.200 -0.005 0.000 0.859 83 S HN 0.572 nan 8.310 nan 0.000 0.453 84 L N 1.463 122.669 121.223 -0.029 0.000 2.436 84 L HA 0.564 4.904 4.340 -0.001 0.000 0.268 84 L C -1.969 174.880 176.870 -0.035 0.000 0.974 84 L CA -0.813 53.998 54.840 -0.050 0.000 0.826 84 L CB 1.951 43.960 42.059 -0.084 0.000 1.291 84 L HN 0.177 nan 8.230 nan 0.000 0.406 85 L N 6.418 127.621 121.223 -0.033 0.000 2.325 85 L HA 0.578 4.917 4.340 -0.001 0.000 0.281 85 L C -1.125 175.733 176.870 -0.020 0.000 1.004 85 L CA -0.022 54.821 54.840 0.004 0.000 0.823 85 L CB 1.522 43.603 42.059 0.036 0.000 1.236 85 L HN 0.562 nan 8.230 nan 0.000 0.415 86 I N 5.147 125.710 120.570 -0.011 0.000 2.390 86 I HA 0.419 4.589 4.170 -0.001 0.000 0.283 86 I C -0.722 175.418 176.117 0.038 0.000 1.016 86 I CA -0.420 60.867 61.300 -0.023 0.000 1.151 86 I CB 0.659 38.617 38.000 -0.070 0.000 1.293 86 I HN 0.605 nan 8.210 nan 0.000 0.458 87 N N 6.225 124.962 118.700 0.063 0.000 2.402 87 N HA 0.030 4.769 4.740 -0.001 0.000 0.259 87 N C 0.107 175.663 175.510 0.075 0.000 1.167 87 N CA 0.236 53.330 53.050 0.073 0.000 0.949 87 N CB 0.858 39.402 38.487 0.096 0.000 1.212 87 N HN 0.720 nan 8.380 nan 0.000 0.493 88 N N 1.739 120.475 118.700 0.059 0.000 2.510 88 N HA 0.062 4.802 4.740 -0.001 0.000 0.186 88 N C 0.153 175.694 175.510 0.052 0.000 1.051 88 N CA -0.174 52.916 53.050 0.067 0.000 0.877 88 N CB 0.225 38.749 38.487 0.062 0.000 1.183 88 N HN 0.467 nan 8.380 nan 0.000 0.443 89 A N -0.194 122.641 122.820 0.025 0.000 2.587 89 A HA 0.474 4.794 4.320 -0.001 0.000 0.235 89 A C 0.736 178.337 177.584 0.028 0.000 1.044 89 A CA 0.943 52.986 52.037 0.010 0.000 0.754 89 A CB -0.710 18.276 19.000 -0.023 0.000 0.968 89 A HN 0.575 nan 8.150 nan 0.000 0.509 90 G N -1.029 107.793 108.800 0.037 0.000 2.320 90 G HA2 0.586 4.546 3.960 -0.001 0.000 0.296 90 G HA3 0.586 4.546 3.960 -0.001 0.000 0.296 90 G C -1.231 173.715 174.900 0.077 0.000 1.306 90 G CA 0.199 45.336 45.100 0.061 0.000 0.836 90 G HN 1.991 nan 8.290 nan 0.000 0.517 91 V N -0.816 119.170 119.914 0.120 0.000 3.264 91 V HA 0.785 4.905 4.120 -0.001 0.000 0.294 91 V C -1.615 174.570 176.094 0.152 0.000 1.429 91 V CA -0.765 61.595 62.300 0.099 0.000 1.053 91 V CB 2.137 33.993 31.823 0.055 0.000 1.128 91 V HN 1.246 nan 8.190 nan 0.000 0.452 92 L N 4.329 125.561 121.223 0.015 0.000 2.366 92 L HA 0.615 4.955 4.340 -0.001 0.000 0.266 92 L C -1.429 175.428 176.870 -0.022 0.000 1.010 92 L CA -0.512 54.265 54.840 -0.105 0.000 0.879 92 L CB 1.120 42.903 42.059 -0.459 0.000 1.228 92 L HN 0.626 nan 8.230 nan 0.000 0.439 93 L N 2.904 124.166 121.223 0.065 0.000 2.395 93 L HA 0.322 4.661 4.340 -0.001 0.000 0.269 93 L C 0.646 177.579 176.870 0.106 0.000 1.133 93 L CA 0.548 55.434 54.840 0.076 0.000 0.812 93 L CB 1.603 43.713 42.059 0.085 0.000 1.125 93 L HN 0.519 nan 8.230 nan 0.000 0.452 94 S N 2.985 118.751 115.700 0.109 0.000 2.448 94 S HA 0.445 4.915 4.470 -0.001 0.000 0.279 94 S C -1.205 173.524 174.600 0.214 0.000 1.195 94 S CA 0.014 58.289 58.200 0.125 0.000 1.051 94 S CB -0.403 62.845 63.200 0.080 0.000 0.948 94 S HN 0.430 nan 8.310 nan 0.000 0.493 95 Y N 2.499 122.832 120.300 0.054 0.000 2.376 95 Y HA 0.503 5.053 4.550 -0.001 0.000 0.321 95 Y C -0.078 175.855 175.900 0.056 0.000 1.189 95 Y CA -0.357 57.772 58.100 0.049 0.000 1.069 95 Y CB 1.009 39.498 38.460 0.049 0.000 1.292 95 Y HN 0.787 nan 8.280 nan 0.000 0.430 96 G N 0.824 109.535 108.800 -0.149 0.000 2.818 96 G HA2 0.400 4.359 3.960 -0.001 0.000 0.286 96 G HA3 0.400 4.359 3.960 -0.001 0.000 0.286 96 G C 0.549 175.385 174.900 -0.106 0.000 1.364 96 G CA -0.208 44.870 45.100 -0.036 0.000 0.938 96 G HN 0.714 nan 8.290 nan 0.000 0.490 97 T N -1.770 112.775 114.554 -0.015 0.000 2.788 97 T HA -0.133 4.217 4.350 -0.001 0.000 0.268 97 T C 1.439 176.100 174.700 -0.065 0.000 1.044 97 T CA 1.485 63.580 62.100 -0.008 0.000 1.139 97 T CB -0.134 68.746 68.868 0.020 0.000 0.867 97 T HN 0.310 nan 8.240 nan 0.000 0.454 98 N N 1.325 119.975 118.700 -0.084 0.000 2.461 98 N HA 0.066 4.806 4.740 -0.001 0.000 0.188 98 N C 0.060 175.485 175.510 -0.141 0.000 1.134 98 N CA 0.254 53.251 53.050 -0.088 0.000 0.878 98 N CB -0.082 38.366 38.487 -0.065 0.000 0.972 98 N HN 0.455 nan 8.380 nan 0.000 0.456 99 T N 1.299 115.704 114.554 -0.249 0.000 2.930 99 T HA -0.027 4.323 4.350 -0.001 0.000 0.306 99 T C 0.505 175.041 174.700 -0.273 0.000 1.045 99 T CA -0.144 61.755 62.100 -0.335 0.000 1.134 99 T CB 1.248 69.711 68.868 -0.676 0.000 0.961 99 T HN 0.145 nan 8.240 nan 0.000 0.545 100 E N 3.858 123.959 120.200 -0.164 0.000 2.415 100 E HA 0.049 4.398 4.350 -0.001 0.000 0.260 100 E C -2.074 174.496 176.600 -0.050 0.000 1.016 100 E CA -1.465 54.886 56.400 -0.081 0.000 0.924 100 E CB 0.225 29.900 29.700 -0.043 0.000 0.961 100 E HN 0.266 nan 8.360 nan 0.000 0.459 101 P HA -0.136 nan 4.420 nan 0.000 0.263 101 P C -0.976 176.426 177.300 0.171 0.000 1.162 101 P CA 0.700 63.878 63.100 0.131 0.000 0.758 101 P CB 0.329 32.082 31.700 0.087 0.000 0.773 102 N N 2.149 121.021 118.700 0.286 0.000 2.752 102 N HA 0.043 4.783 4.740 -0.001 0.000 0.268 102 N C 0.450 176.012 175.510 0.088 0.000 1.190 102 N CA -0.462 52.705 53.050 0.194 0.000 0.897 102 N CB 0.762 39.402 38.487 0.255 0.000 1.515 102 N HN 0.210 nan 8.380 nan 0.000 0.567 103 R N 2.651 123.169 120.500 0.029 0.000 2.120 103 R HA -0.025 4.315 4.340 -0.001 0.000 0.234 103 R C 1.594 177.857 176.300 -0.062 0.000 1.123 103 R CA 1.922 58.003 56.100 -0.032 0.000 0.975 103 R CB 0.034 30.326 30.300 -0.014 0.000 0.866 103 R HN 0.557 nan 8.270 nan 0.000 0.446 104 A N 0.426 123.230 122.820 -0.026 0.000 1.883 104 A HA -0.137 4.183 4.320 -0.001 0.000 0.217 104 A C 2.250 179.803 177.584 -0.052 0.000 1.186 104 A CA 1.789 53.809 52.037 -0.028 0.000 0.624 104 A CB -0.683 18.317 19.000 -0.000 0.000 0.822 104 A HN 0.219 nan 8.150 nan 0.000 0.444 105 V N 0.390 120.271 119.914 -0.054 0.000 2.255 105 V HA -0.304 3.815 4.120 -0.001 0.000 0.247 105 V C 2.446 178.419 176.094 -0.202 0.000 1.051 105 V CA 2.178 64.433 62.300 -0.076 0.000 1.018 105 V CB -0.800 31.040 31.823 0.030 0.000 0.641 105 V HN 0.589 nan 8.190 nan 0.000 0.445 106 I N 0.578 120.914 120.570 -0.391 0.000 2.208 106 I HA -0.267 3.902 4.170 -0.001 0.000 0.245 106 I C 2.649 178.658 176.117 -0.181 0.000 1.097 106 I CA 1.584 62.660 61.300 -0.373 0.000 1.363 106 I CB -0.643 37.111 38.000 -0.411 0.000 1.051 106 I HN 0.305 nan 8.210 nan 0.000 0.413 107 A N 0.119 122.858 122.820 -0.134 0.000 1.930 107 A HA -0.236 4.083 4.320 -0.001 0.000 0.217 107 A C 2.335 179.879 177.584 -0.065 0.000 1.175 107 A CA 1.712 53.698 52.037 -0.085 0.000 0.627 107 A CB -0.544 18.417 19.000 -0.064 0.000 0.815 107 A HN 0.474 nan 8.150 nan 0.000 0.443 108 E N -0.981 119.184 120.200 -0.057 0.000 2.107 108 E HA -0.237 4.113 4.350 -0.001 0.000 0.191 108 E C 2.170 178.755 176.600 -0.026 0.000 0.982 108 E CA 1.230 57.610 56.400 -0.034 0.000 0.809 108 E CB -0.043 29.646 29.700 -0.019 0.000 0.756 108 E HN 0.612 nan 8.360 nan 0.000 0.459 109 Q N 0.517 120.297 119.800 -0.032 0.000 2.079 109 Q HA -0.095 4.245 4.340 -0.001 0.000 0.200 109 Q C 1.977 177.961 176.000 -0.026 0.000 0.974 109 Q CA 1.396 57.197 55.803 -0.004 0.000 0.840 109 Q CB -0.069 28.670 28.738 0.003 0.000 0.898 109 Q HN 0.336 nan 8.270 nan 0.000 0.430 110 L N -0.234 120.955 121.223 -0.055 0.000 2.209 110 L HA -0.017 4.323 4.340 -0.001 0.000 0.207 110 L C 1.909 178.740 176.870 -0.066 0.000 1.094 110 L CA 1.056 55.856 54.840 -0.068 0.000 0.790 110 L CB -0.298 41.715 42.059 -0.076 0.000 0.932 110 L HN 0.232 nan 8.230 nan 0.000 0.447 111 D N -0.251 120.115 120.400 -0.057 0.000 2.178 111 D HA -0.137 4.503 4.640 -0.001 0.000 0.202 111 D C 2.037 178.307 176.300 -0.049 0.000 0.974 111 D CA 0.926 54.894 54.000 -0.054 0.000 0.841 111 D CB 0.336 41.109 40.800 -0.044 0.000 0.953 111 D HN 0.004 nan 8.370 nan 0.000 0.478 112 V N 0.264 120.157 119.914 -0.035 0.000 2.300 112 V HA -0.072 4.048 4.120 -0.001 0.000 0.241 112 V C 1.896 177.973 176.094 -0.028 0.000 1.034 112 V CA 1.429 63.715 62.300 -0.024 0.000 1.021 112 V CB -0.547 31.275 31.823 -0.002 0.000 0.662 112 V HN 0.154 nan 8.190 nan 0.000 0.458 113 N N -0.314 118.370 118.700 -0.027 0.000 2.409 113 N HA -0.058 4.681 4.740 -0.001 0.000 0.179 113 N C 1.539 177.002 175.510 -0.078 0.000 1.032 113 N CA 1.416 54.440 53.050 -0.043 0.000 0.898 113 N CB -0.031 38.420 38.487 -0.060 0.000 0.971 113 N HN 0.509 nan 8.380 nan 0.000 0.441 114 T N -1.568 112.930 114.554 -0.093 0.000 3.587 114 T HA -0.012 4.338 4.350 -0.001 0.000 0.221 114 T C 1.809 176.409 174.700 -0.167 0.000 0.921 114 T CA 0.821 62.843 62.100 -0.130 0.000 1.426 114 T CB -0.964 67.832 68.868 -0.121 0.000 1.340 114 T HN 0.055 nan 8.240 nan 0.000 0.423 115 T N 1.966 116.435 114.554 -0.143 0.000 2.653 115 T HA -0.182 4.168 4.350 -0.001 0.000 0.268 115 T C 2.139 176.754 174.700 -0.142 0.000 1.035 115 T CA 2.309 64.320 62.100 -0.149 0.000 1.154 115 T CB -0.788 68.017 68.868 -0.105 0.000 0.862 115 T HN 0.245 nan 8.240 nan 0.000 0.441 116 S N 0.183 115.822 115.700 -0.102 0.000 2.368 116 S HA -0.079 4.391 4.470 -0.001 0.000 0.225 116 S C 2.128 176.676 174.600 -0.086 0.000 1.030 116 S CA 1.387 59.540 58.200 -0.077 0.000 0.999 116 S CB -0.484 62.684 63.200 -0.052 0.000 0.844 116 S HN 0.453 nan 8.310 nan 0.000 0.459 117 V N 1.335 121.184 119.914 -0.107 0.000 2.307 117 V HA -0.121 3.998 4.120 -0.001 0.000 0.245 117 V C 2.315 178.294 176.094 -0.192 0.000 1.045 117 V CA 1.361 63.605 62.300 -0.093 0.000 1.024 117 V CB -0.829 30.953 31.823 -0.067 0.000 0.651 117 V HN 0.334 nan 8.190 nan 0.000 0.449 118 V N -0.473 119.180 119.914 -0.435 0.000 2.392 118 V HA -0.238 3.881 4.120 -0.001 0.000 0.249 118 V C 2.396 178.287 176.094 -0.339 0.000 1.059 118 V CA 1.668 63.486 62.300 -0.803 0.000 1.051 118 V CB -0.553 30.764 31.823 -0.843 0.000 0.658 118 V HN 0.373 nan 8.190 nan 0.000 0.455 119 L N -0.896 120.211 121.223 -0.194 0.000 2.005 119 L HA -0.107 4.233 4.340 -0.001 0.000 0.207 119 L C 2.214 179.072 176.870 -0.021 0.000 1.072 119 L CA 1.760 56.548 54.840 -0.087 0.000 0.744 119 L CB -1.044 40.975 42.059 -0.068 0.000 0.895 119 L HN 0.298 nan 8.230 nan 0.000 0.433 120 L N -1.071 120.152 121.223 0.000 0.000 2.017 120 L HA -0.205 4.135 4.340 -0.001 0.000 0.208 120 L C 2.370 179.291 176.870 0.084 0.000 1.073 120 L CA 2.212 57.091 54.840 0.065 0.000 0.745 120 L CB -1.102 41.010 42.059 0.089 0.000 0.894 120 L HN 0.302 nan 8.230 nan 0.000 0.432 121 T N -0.519 114.095 114.554 0.099 0.000 2.635 121 T HA -0.288 4.061 4.350 -0.001 0.000 0.267 121 T C 1.808 176.584 174.700 0.128 0.000 1.040 121 T CA 2.037 64.234 62.100 0.161 0.000 1.156 121 T CB -0.309 68.766 68.868 0.346 0.000 0.863 121 T HN 0.495 nan 8.240 nan 0.000 0.430 122 Q N 0.709 120.576 119.800 0.112 0.000 2.030 122 Q HA -0.134 4.206 4.340 -0.001 0.000 0.204 122 Q C 2.424 178.451 176.000 0.046 0.000 0.986 122 Q CA 1.456 57.307 55.803 0.080 0.000 0.843 122 Q CB -0.235 28.534 28.738 0.051 0.000 0.904 122 Q HN 0.487 nan 8.270 nan 0.000 0.420 123 K N 0.291 120.712 120.400 0.035 0.000 2.281 123 K HA -0.116 4.204 4.320 -0.001 0.000 0.203 123 K C 1.576 178.178 176.600 0.004 0.000 1.046 123 K CA 0.804 57.102 56.287 0.019 0.000 0.938 123 K CB 0.033 32.548 32.500 0.025 0.000 0.737 123 K HN 0.185 nan 8.250 nan 0.000 0.458 124 L N 0.483 121.716 121.223 0.016 0.000 2.640 124 L HA 0.089 4.428 4.340 -0.001 0.000 0.230 124 L C 1.470 178.339 176.870 -0.001 0.000 1.123 124 L CA -0.136 54.699 54.840 -0.008 0.000 0.900 124 L CB 0.109 42.170 42.059 0.002 0.000 1.146 124 L HN 0.105 nan 8.230 nan 0.000 0.484 125 L N 0.306 121.538 121.223 0.016 0.000 2.083 125 L HA -0.151 4.189 4.340 -0.001 0.000 0.209 125 L C -0.286 176.583 176.870 -0.001 0.000 1.083 125 L CA 1.487 56.336 54.840 0.015 0.000 0.752 125 L CB -1.494 40.581 42.059 0.027 0.000 0.899 125 L HN 0.235 nan 8.230 nan 0.000 0.433 126 P HA -0.196 nan 4.420 nan 0.000 0.215 126 P C 1.890 179.176 177.300 -0.023 0.000 1.157 126 P CA 1.462 64.553 63.100 -0.015 0.000 0.868 126 P CB 0.063 31.751 31.700 -0.020 0.000 0.788 127 L N -1.912 119.290 121.223 -0.034 0.000 2.093 127 L HA -0.152 4.187 4.340 -0.001 0.000 0.208 127 L C 2.471 179.322 176.870 -0.031 0.000 1.085 127 L CA 1.188 56.002 54.840 -0.043 0.000 0.755 127 L CB -0.927 41.091 42.059 -0.069 0.000 0.904 127 L HN -0.042 nan 8.230 nan 0.000 0.435 128 L N -0.407 120.802 121.223 -0.023 0.000 2.027 128 L HA -0.209 4.130 4.340 -0.001 0.000 0.206 128 L C 2.675 179.538 176.870 -0.012 0.000 1.074 128 L CA 1.455 56.286 54.840 -0.015 0.000 0.745 128 L CB -0.414 41.642 42.059 -0.006 0.000 0.898 128 L HN 0.158 nan 8.230 nan 0.000 0.433 129 K N -0.172 120.222 120.400 -0.009 0.000 2.002 129 K HA -0.221 4.099 4.320 -0.001 0.000 0.209 129 K C 1.932 178.527 176.600 -0.009 0.000 1.048 129 K CA 1.829 58.111 56.287 -0.007 0.000 0.930 129 K CB -0.375 32.121 32.500 -0.005 0.000 0.714 129 K HN 0.183 nan 8.250 nan 0.000 0.438 130 N N 1.077 119.770 118.700 -0.012 0.000 2.094 130 N HA -0.214 4.526 4.740 -0.001 0.000 0.191 130 N C 1.551 177.055 175.510 -0.011 0.000 1.023 130 N CA 1.763 54.805 53.050 -0.012 0.000 0.857 130 N CB -0.162 38.314 38.487 -0.018 0.000 1.013 130 N HN 0.215 nan 8.380 nan 0.000 0.426 131 A N -0.340 122.472 122.820 -0.012 0.000 2.015 131 A HA 0.166 4.486 4.320 -0.001 0.000 0.219 131 A C 2.257 179.838 177.584 -0.005 0.000 1.163 131 A CA 1.606 53.638 52.037 -0.009 0.000 0.646 131 A CB -0.924 18.069 19.000 -0.012 0.000 0.806 131 A HN 0.485 nan 8.150 nan 0.000 0.448 132 A N 0.201 123.018 122.820 -0.005 0.000 2.016 132 A HA 0.047 4.366 4.320 -0.001 0.000 0.217 132 A C 2.264 179.847 177.584 -0.001 0.000 1.162 132 A CA 1.551 53.586 52.037 -0.002 0.000 0.662 132 A CB -0.726 18.273 19.000 -0.002 0.000 0.812 132 A HN 0.909 nan 8.150 nan 0.000 0.450 133 S N -0.195 115.504 115.700 -0.002 0.000 2.595 133 S HA -0.034 4.436 4.470 -0.001 0.000 0.235 133 S C 1.219 175.818 174.600 -0.000 0.000 0.974 133 S CA 0.721 58.920 58.200 -0.001 0.000 0.942 133 S CB -0.158 63.041 63.200 -0.003 0.000 0.766 133 S HN 0.384 nan 8.310 nan 0.000 0.536 134 K N 1.227 121.627 120.400 -0.000 0.000 2.486 134 K HA 0.262 4.581 4.320 -0.001 0.000 0.194 134 K C 0.350 176.951 176.600 0.002 0.000 1.033 134 K CA 0.467 56.754 56.287 0.001 0.000 1.004 134 K CB -0.074 32.427 32.500 0.002 0.000 0.798 134 K HN 0.660 nan 8.250 nan 0.000 0.495 135 E N 0.097 120.298 120.200 0.003 0.000 2.336 135 E HA 0.249 4.598 4.350 -0.001 0.000 0.267 135 E C -0.845 175.758 176.600 0.004 0.000 0.906 135 E CA -0.619 55.783 56.400 0.004 0.000 0.781 135 E CB 2.039 31.742 29.700 0.005 0.000 1.261 135 E HN -0.006 nan 8.360 nan 0.000 0.436 136 S N 0.329 116.032 115.700 0.004 0.000 2.593 136 S HA 0.903 5.372 4.470 -0.001 0.000 0.297 136 S C 0.363 174.966 174.600 0.005 0.000 1.112 136 S CA 0.116 58.319 58.200 0.004 0.000 1.043 136 S CB 1.661 64.863 63.200 0.004 0.000 1.054 136 S HN 0.928 nan 8.310 nan 0.000 0.516 137 G N 1.485 110.288 108.800 0.005 0.000 2.549 137 G HA2 -0.041 3.919 3.960 -0.001 0.000 0.404 137 G HA3 -0.041 3.919 3.960 -0.001 0.000 0.404 137 G C -0.458 174.447 174.900 0.008 0.000 1.292 137 G CA 0.013 45.117 45.100 0.007 0.000 0.935 137 G HN 0.942 nan 8.290 nan 0.000 0.512 138 D N -0.390 120.016 120.400 0.010 0.000 2.500 138 D HA 0.027 4.667 4.640 -0.001 0.000 0.217 138 D C 1.029 177.339 176.300 0.016 0.000 1.159 138 D CA 0.210 54.217 54.000 0.012 0.000 0.828 138 D CB 0.097 40.903 40.800 0.011 0.000 1.039 138 D HN 0.814 nan 8.370 nan 0.000 0.512 139 Q N 2.078 121.888 119.800 0.017 0.000 2.262 139 Q HA 0.024 4.363 4.340 -0.001 0.000 0.298 139 Q C -0.448 175.567 176.000 0.025 0.000 1.083 139 Q CA 0.424 56.240 55.803 0.022 0.000 0.962 139 Q CB 1.084 29.834 28.738 0.020 0.000 1.104 139 Q HN 0.318 nan 8.270 nan 0.000 0.376 140 L N 3.112 124.356 121.223 0.035 0.000 2.309 140 L HA 0.584 4.923 4.340 -0.001 0.000 0.282 140 L C 0.215 177.113 176.870 0.046 0.000 1.036 140 L CA -0.529 54.334 54.840 0.039 0.000 0.806 140 L CB 1.668 43.755 42.059 0.048 0.000 1.220 140 L HN 1.014 nan 8.230 nan 0.000 0.429 141 S N 0.289 116.009 115.700 0.034 0.000 2.611 141 S HA 0.262 4.732 4.470 -0.001 0.000 0.268 141 S C 0.197 174.804 174.600 0.012 0.000 1.156 141 S CA -0.292 57.927 58.200 0.032 0.000 0.817 141 S CB 1.458 64.675 63.200 0.029 0.000 1.122 141 S HN 0.440 nan 8.310 nan 0.000 0.466 142 V N -0.333 119.583 119.914 0.003 0.000 3.217 142 V HA 0.122 4.242 4.120 -0.001 0.000 0.264 142 V C 1.602 177.686 176.094 -0.018 0.000 1.135 142 V CA 1.793 64.075 62.300 -0.030 0.000 1.142 142 V CB -1.017 30.771 31.823 -0.057 0.000 0.754 142 V HN 0.756 nan 8.190 nan 0.000 0.484 143 S N 0.143 115.842 115.700 -0.001 0.000 2.446 143 S HA 0.059 4.528 4.470 -0.001 0.000 0.225 143 S C 1.918 176.518 174.600 0.001 0.000 1.016 143 S CA 1.318 59.519 58.200 0.002 0.000 0.943 143 S CB -0.148 63.057 63.200 0.008 0.000 0.786 143 S HN 0.747 nan 8.310 nan 0.000 0.508 144 R N 1.233 121.734 120.500 0.002 0.000 2.055 144 R HA 0.364 4.703 4.340 -0.001 0.000 0.221 144 R C -0.129 176.170 176.300 -0.003 0.000 1.154 144 R CA 1.128 57.229 56.100 0.002 0.000 0.975 144 R CB 0.161 30.465 30.300 0.006 0.000 0.869 144 R HN 0.271 nan 8.270 nan 0.000 0.437 145 A N -0.258 122.559 122.820 -0.006 0.000 2.562 145 A HA 0.630 4.950 4.320 -0.001 0.000 0.305 145 A C -1.707 175.868 177.584 -0.015 0.000 1.059 145 A CA -0.237 51.794 52.037 -0.011 0.000 0.835 145 A CB 1.131 20.126 19.000 -0.008 0.000 1.299 145 A HN 0.441 nan 8.150 nan 0.000 0.392 146 A N 0.811 123.614 122.820 -0.027 0.000 2.604 146 A HA 0.787 5.107 4.320 -0.001 0.000 0.295 146 A C -1.494 176.065 177.584 -0.041 0.000 1.067 146 A CA -0.450 51.567 52.037 -0.034 0.000 0.683 146 A CB 1.501 20.468 19.000 -0.054 0.000 1.281 146 A HN 1.762 nan 8.150 nan 0.000 0.407 147 V N 2.225 122.122 119.914 -0.029 0.000 2.357 147 V HA 0.397 4.517 4.120 -0.001 0.000 0.281 147 V C -1.122 174.969 176.094 -0.005 0.000 1.015 147 V CA -0.097 62.194 62.300 -0.014 0.000 0.827 147 V CB 0.765 32.585 31.823 -0.004 0.000 1.018 147 V HN 0.634 nan 8.190 nan 0.000 0.432 148 I N 4.012 124.559 120.570 -0.040 0.000 2.339 148 I HA 0.467 4.637 4.170 -0.001 0.000 0.290 148 I C 0.562 176.723 176.117 0.074 0.000 0.994 148 I CA 0.358 61.657 61.300 -0.002 0.000 1.191 148 I CB 1.982 39.810 38.000 -0.285 0.000 1.343 148 I HN 0.501 nan 8.210 nan 0.000 0.458 149 T N 6.649 121.307 114.554 0.172 0.000 2.771 149 T HA 0.474 4.824 4.350 -0.001 0.000 0.281 149 T C 0.239 175.077 174.700 0.231 0.000 0.982 149 T CA -0.444 61.758 62.100 0.170 0.000 0.978 149 T CB 0.944 69.902 68.868 0.151 0.000 0.930 149 T HN 0.135 nan 8.240 nan 0.000 0.447 150 I N 3.534 124.222 120.570 0.197 0.000 2.389 150 I HA 0.154 4.323 4.170 -0.001 0.000 0.295 150 I C 1.037 177.261 176.117 0.178 0.000 1.117 150 I CA 0.381 61.820 61.300 0.231 0.000 1.317 150 I CB -0.327 37.781 38.000 0.180 0.000 1.431 150 I HN 0.604 nan 8.210 nan 0.000 0.521 151 S N 4.600 120.422 115.700 0.203 0.000 2.626 151 S HA 0.630 5.099 4.470 -0.001 0.000 0.243 151 S C 0.075 174.772 174.600 0.161 0.000 1.116 151 S CA -0.268 57.961 58.200 0.048 0.000 1.089 151 S CB 1.304 64.346 63.200 -0.264 0.000 1.180 151 S HN 0.676 nan 8.310 nan 0.000 0.523 152 S N -1.908 113.879 115.700 0.144 0.000 2.543 152 S HA 0.506 4.976 4.470 -0.001 0.000 0.274 152 S C 0.615 175.370 174.600 0.257 0.000 1.149 152 S CA 0.049 58.396 58.200 0.245 0.000 0.866 152 S CB 0.750 64.063 63.200 0.188 0.000 1.111 152 S HN 0.868 nan 8.310 nan 0.000 0.457 153 G N 1.991 110.872 108.800 0.135 0.000 2.432 153 G HA2 -0.048 3.911 3.960 -0.001 0.000 0.219 153 G HA3 -0.048 3.911 3.960 -0.001 0.000 0.219 153 G C 1.181 176.051 174.900 -0.051 0.000 1.135 153 G CA 0.829 45.822 45.100 -0.178 0.000 0.767 153 G HN 0.695 nan 8.290 nan 0.000 0.550 154 L N 0.881 122.145 121.223 0.068 0.000 2.187 154 L HA -0.021 4.319 4.340 -0.001 0.000 0.213 154 L C 3.012 179.898 176.870 0.026 0.000 1.100 154 L CA 0.765 55.658 54.840 0.088 0.000 0.765 154 L CB -0.476 41.705 42.059 0.203 0.000 0.904 154 L HN 0.319 nan 8.230 nan 0.000 0.437 155 G N -1.102 107.681 108.800 -0.028 0.000 2.471 155 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.219 155 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.219 155 G C 0.927 175.810 174.900 -0.028 0.000 1.125 155 G CA 0.314 45.359 45.100 -0.092 0.000 0.775 155 G HN 0.303 nan 8.290 nan 0.000 0.548 156 S N 0.060 115.764 115.700 0.007 0.000 2.498 156 S HA 0.234 4.704 4.470 -0.001 0.000 0.281 156 S C 1.593 176.221 174.600 0.047 0.000 1.265 156 S CA -0.651 57.572 58.200 0.039 0.000 1.071 156 S CB 0.273 63.421 63.200 -0.085 0.000 0.894 156 S HN 0.215 nan 8.310 nan 0.000 0.491 157 I N 4.307 124.921 120.570 0.074 0.000 2.141 157 I HA -0.128 4.042 4.170 -0.001 0.000 0.236 157 I C 2.927 179.083 176.117 0.064 0.000 1.071 157 I CA 1.440 62.777 61.300 0.062 0.000 1.345 157 I CB -1.068 36.969 38.000 0.062 0.000 1.066 157 I HN 0.845 nan 8.210 nan 0.000 0.406 158 T N -1.160 113.440 114.554 0.077 0.000 2.721 158 T HA -0.242 4.107 4.350 -0.001 0.000 0.268 158 T C 1.171 175.909 174.700 0.063 0.000 1.038 158 T CA 1.915 64.056 62.100 0.067 0.000 1.145 158 T CB -0.565 68.345 68.868 0.070 0.000 0.858 158 T HN 0.199 nan 8.240 nan 0.000 0.459 159 D N 1.628 122.071 120.400 0.072 0.000 2.325 159 D HA 0.135 4.774 4.640 -0.001 0.000 0.234 159 D C 0.238 176.579 176.300 0.069 0.000 1.122 159 D CA -0.012 54.035 54.000 0.079 0.000 0.850 159 D CB -0.646 40.225 40.800 0.117 0.000 0.921 159 D HN 0.698 nan 8.370 nan 0.000 0.513 160 N N 0.791 119.527 118.700 0.061 0.000 2.558 160 N HA 0.050 4.789 4.740 -0.001 0.000 0.233 160 N C 0.511 176.056 175.510 0.057 0.000 1.038 160 N CA 0.022 53.109 53.050 0.061 0.000 0.934 160 N CB 0.495 39.016 38.487 0.057 0.000 1.175 160 N HN -0.088 nan 8.380 nan 0.000 0.512 161 T N -1.148 113.441 114.554 0.059 0.000 3.040 161 T HA 0.100 4.450 4.350 -0.001 0.000 0.266 161 T C 1.247 175.980 174.700 0.054 0.000 1.005 161 T CA 0.219 62.350 62.100 0.051 0.000 0.906 161 T CB 0.144 69.041 68.868 0.047 0.000 1.082 161 T HN 0.388 nan 8.240 nan 0.000 0.531 162 S N 0.803 116.543 115.700 0.066 0.000 3.148 162 S HA 0.507 4.976 4.470 -0.001 0.000 0.246 162 S C 1.505 176.152 174.600 0.078 0.000 1.041 162 S CA 0.296 58.540 58.200 0.073 0.000 0.813 162 S CB -0.980 62.277 63.200 0.095 0.000 0.813 162 S HN 1.107 nan 8.310 nan 0.000 0.546 163 G N 1.789 110.644 108.800 0.092 0.000 2.528 163 G HA2 -0.045 3.914 3.960 -0.001 0.000 0.231 163 G HA3 -0.045 3.914 3.960 -0.001 0.000 0.231 163 G C 0.472 175.428 174.900 0.094 0.000 0.143 163 G CA 0.938 46.097 45.100 0.098 0.000 1.122 163 G HN 1.518 nan 8.290 nan 0.000 0.525 164 S N 0.301 116.071 115.700 0.117 0.000 2.298 164 S HA -0.315 4.154 4.470 -0.001 0.000 0.240 164 S C 2.502 177.135 174.600 0.054 0.000 1.197 164 S CA 2.100 60.357 58.200 0.095 0.000 1.575 164 S CB -1.463 61.783 63.200 0.078 0.000 2.016 164 S HN 2.526 nan 8.310 nan 0.000 0.604 165 A N 0.432 123.282 122.820 0.051 0.000 1.841 165 A HA -0.152 4.167 4.320 -0.001 0.000 0.216 165 A C 1.900 179.478 177.584 -0.010 0.000 1.199 165 A CA 2.011 54.059 52.037 0.019 0.000 0.621 165 A CB -0.792 18.226 19.000 0.029 0.000 0.835 165 A HN 0.829 nan 8.150 nan 0.000 0.445 166 Q N -1.919 117.898 119.800 0.028 0.000 1.984 166 Q HA 0.098 4.437 4.340 -0.001 0.000 0.196 166 Q C -0.298 175.567 176.000 -0.225 0.000 0.975 166 Q CA 0.632 56.410 55.803 -0.042 0.000 0.827 166 Q CB -0.048 28.786 28.738 0.161 0.000 0.894 166 Q HN 0.564 nan 8.270 nan 0.000 0.438 167 F N 0.732 120.692 119.950 0.017 0.000 2.492 167 F HA 0.279 4.806 4.527 -0.001 0.000 0.327 167 F C -1.932 173.880 175.800 0.021 0.000 1.079 167 F CA -2.848 55.159 58.000 0.012 0.000 0.967 167 F CB 1.209 40.213 39.000 0.006 0.000 1.169 167 F HN -0.052 nan 8.300 nan 0.000 0.472 168 P HA 0.007 nan 4.420 nan 0.000 0.235 168 P C 0.131 177.531 177.300 0.166 0.000 1.720 168 P CA 0.458 63.627 63.100 0.114 0.000 1.003 168 P CB -0.283 31.454 31.700 0.062 0.000 1.968 169 V N -1.326 118.703 119.914 0.191 0.000 3.006 169 V HA 0.116 4.236 4.120 -0.001 0.000 0.357 169 V C 1.620 177.859 176.094 0.240 0.000 1.377 169 V CA -0.325 62.109 62.300 0.224 0.000 1.198 169 V CB -0.213 31.744 31.823 0.224 0.000 1.216 169 V HN 0.045 nan 8.190 nan 0.000 0.520 170 L N 2.403 123.756 121.223 0.217 0.000 1.990 170 L HA -0.013 4.326 4.340 -0.001 0.000 0.213 170 L C 2.581 179.555 176.870 0.172 0.000 1.072 170 L CA 2.939 57.895 54.840 0.193 0.000 0.755 170 L CB -0.988 41.204 42.059 0.221 0.000 0.889 170 L HN 0.355 nan 8.230 nan 0.000 0.432 171 A N -1.816 121.123 122.820 0.198 0.000 1.933 171 A HA -0.266 4.054 4.320 -0.001 0.000 0.218 171 A C 2.305 179.951 177.584 0.104 0.000 1.175 171 A CA 1.714 53.799 52.037 0.080 0.000 0.628 171 A CB -1.182 17.803 19.000 -0.025 0.000 0.814 171 A HN 0.680 nan 8.150 nan 0.000 0.444 172 Y N 0.396 120.722 120.300 0.043 0.000 2.200 172 Y HA -0.149 4.400 4.550 -0.001 0.000 0.290 172 Y C 2.478 178.390 175.900 0.020 0.000 1.137 172 Y CA 1.881 59.998 58.100 0.028 0.000 1.163 172 Y CB -0.281 38.205 38.460 0.043 0.000 0.988 172 Y HN 0.239 nan 8.280 nan 0.000 0.518 173 R N -0.643 119.907 120.500 0.084 0.000 2.096 173 R HA -0.185 4.155 4.340 -0.001 0.000 0.235 173 R C 2.284 178.541 176.300 -0.071 0.000 1.127 173 R CA 1.890 57.986 56.100 -0.007 0.000 0.968 173 R CB -0.261 30.084 30.300 0.075 0.000 0.861 173 R HN 0.432 nan 8.270 nan 0.000 0.440 174 M N -0.070 119.506 119.600 -0.040 0.000 2.123 174 M HA -0.136 4.344 4.480 -0.001 0.000 0.263 174 M C 2.539 178.777 176.300 -0.103 0.000 1.069 174 M CA 1.836 57.103 55.300 -0.055 0.000 1.133 174 M CB -0.372 32.210 32.600 -0.031 0.000 1.356 174 M HN 0.194 nan 8.290 nan 0.000 0.415 175 S N 0.681 116.304 115.700 -0.128 0.000 2.365 175 S HA -0.161 4.309 4.470 -0.001 0.000 0.225 175 S C 1.894 176.374 174.600 -0.200 0.000 1.039 175 S CA 1.063 59.171 58.200 -0.153 0.000 1.033 175 S CB -0.486 62.624 63.200 -0.150 0.000 0.887 175 S HN 0.315 nan 8.310 nan 0.000 0.447 176 K N 1.998 122.216 120.400 -0.302 0.000 2.097 176 K HA 0.226 4.546 4.320 -0.001 0.000 0.205 176 K C 2.541 179.008 176.600 -0.222 0.000 1.050 176 K CA 1.194 57.301 56.287 -0.301 0.000 0.938 176 K CB -1.145 31.109 32.500 -0.411 0.000 0.718 176 K HN 0.522 nan 8.250 nan 0.000 0.442 177 A N 1.597 124.316 122.820 -0.168 0.000 1.902 177 A HA -0.098 4.221 4.320 -0.001 0.000 0.217 177 A C 2.428 179.949 177.584 -0.106 0.000 1.181 177 A CA 2.078 54.046 52.037 -0.114 0.000 0.623 177 A CB -0.578 18.381 19.000 -0.068 0.000 0.818 177 A HN 0.290 nan 8.150 nan 0.000 0.443 178 A N -0.329 122.432 122.820 -0.099 0.000 1.902 178 A HA -0.043 4.276 4.320 -0.001 0.000 0.217 178 A C 2.025 179.579 177.584 -0.049 0.000 1.181 178 A CA 1.554 53.545 52.037 -0.075 0.000 0.623 178 A CB -0.449 18.503 19.000 -0.079 0.000 0.818 178 A HN 0.386 nan 8.150 nan 0.000 0.443 179 I N 0.750 121.280 120.570 -0.067 0.000 2.394 179 I HA -0.164 4.006 4.170 -0.001 0.000 0.251 179 I C 1.543 177.665 176.117 0.007 0.000 1.136 179 I CA 1.205 62.507 61.300 0.003 0.000 1.425 179 I CB -1.253 36.721 38.000 -0.044 0.000 1.079 179 I HN 0.304 nan 8.210 nan 0.000 0.425 180 N N 0.194 118.820 118.700 -0.123 0.000 2.331 180 N HA -0.170 4.569 4.740 -0.001 0.000 0.180 180 N C 1.718 177.144 175.510 -0.140 0.000 1.019 180 N CA 0.833 53.781 53.050 -0.170 0.000 0.881 180 N CB -0.304 38.039 38.487 -0.240 0.000 0.972 180 N HN 0.239 nan 8.380 nan 0.000 0.435 181 M N -0.093 119.439 119.600 -0.113 0.000 2.175 181 M HA -0.002 4.478 4.480 -0.001 0.000 0.264 181 M C 1.697 177.977 176.300 -0.033 0.000 1.063 181 M CA 1.063 56.286 55.300 -0.127 0.000 1.119 181 M CB -0.674 31.875 32.600 -0.085 0.000 1.377 181 M HN 0.063 nan 8.290 nan 0.000 0.415 182 F N 0.542 120.423 119.950 -0.116 0.000 2.102 182 F HA 0.069 4.596 4.527 -0.001 0.000 0.298 182 F C 2.025 177.787 175.800 -0.062 0.000 1.105 182 F CA 1.825 59.777 58.000 -0.079 0.000 1.239 182 F CB -1.257 37.704 39.000 -0.066 0.000 0.991 182 F HN 0.218 nan 8.300 nan 0.000 0.474 183 G N 0.171 108.860 108.800 -0.184 0.000 2.529 183 G HA2 -0.403 3.557 3.960 -0.001 0.000 0.219 183 G HA3 -0.403 3.557 3.960 -0.001 0.000 0.219 183 G C 1.792 176.563 174.900 -0.215 0.000 1.177 183 G CA 1.202 46.156 45.100 -0.244 0.000 0.773 183 G HN 0.337 nan 8.290 nan 0.000 0.573 184 R N 0.216 120.614 120.500 -0.170 0.000 2.083 184 R HA -0.059 4.280 4.340 -0.001 0.000 0.237 184 R C 2.858 179.067 176.300 -0.152 0.000 1.137 184 R CA 2.286 58.283 56.100 -0.171 0.000 0.951 184 R CB -1.158 28.961 30.300 -0.302 0.000 0.851 184 R HN 0.367 nan 8.270 nan 0.000 0.434 185 T N 1.248 115.709 114.554 -0.154 0.000 2.674 185 T HA -0.152 4.197 4.350 -0.001 0.000 0.265 185 T C 1.662 176.274 174.700 -0.147 0.000 1.039 185 T CA 1.358 63.392 62.100 -0.110 0.000 1.150 185 T CB -0.450 68.401 68.868 -0.028 0.000 0.864 185 T HN 0.119 nan 8.240 nan 0.000 0.427 186 L N 1.534 122.575 121.223 -0.303 0.000 1.990 186 L HA -0.123 4.217 4.340 -0.001 0.000 0.213 186 L C 2.727 179.491 176.870 -0.177 0.000 1.072 186 L CA 2.150 56.795 54.840 -0.326 0.000 0.755 186 L CB -1.118 40.532 42.059 -0.682 0.000 0.889 186 L HN 0.285 nan 8.230 nan 0.000 0.432 187 A N -1.569 121.157 122.820 -0.157 0.000 1.986 187 A HA -0.198 4.121 4.320 -0.001 0.000 0.220 187 A C 2.263 179.818 177.584 -0.048 0.000 1.171 187 A CA 2.187 54.180 52.037 -0.073 0.000 0.640 187 A CB -1.059 17.922 19.000 -0.032 0.000 0.811 187 A HN 0.350 nan 8.150 nan 0.000 0.451 188 V N 0.293 120.173 119.914 -0.056 0.000 2.407 188 V HA -0.162 3.957 4.120 -0.001 0.000 0.245 188 V C 1.967 178.043 176.094 -0.030 0.000 1.041 188 V CA 2.042 64.320 62.300 -0.036 0.000 1.040 188 V CB -0.634 31.166 31.823 -0.039 0.000 0.671 188 V HN 0.516 nan 8.190 nan 0.000 0.455 189 D N 0.310 120.687 120.400 -0.037 0.000 2.183 189 D HA -0.004 4.636 4.640 -0.001 0.000 0.203 189 D C 1.528 177.816 176.300 -0.019 0.000 0.969 189 D CA 0.914 54.900 54.000 -0.022 0.000 0.842 189 D CB 0.046 40.837 40.800 -0.015 0.000 0.957 189 D HN 0.350 nan 8.370 nan 0.000 0.484 190 L N 0.920 122.126 121.223 -0.029 0.000 2.851 190 L HA 0.124 4.464 4.340 -0.001 0.000 0.237 190 L C 1.753 178.615 176.870 -0.013 0.000 1.257 190 L CA -0.176 54.651 54.840 -0.020 0.000 1.061 190 L CB 0.199 42.240 42.059 -0.030 0.000 1.372 190 L HN -0.242 nan 8.230 nan 0.000 0.493 191 K N 0.326 120.720 120.400 -0.010 0.000 2.057 191 K HA -0.086 4.233 4.320 -0.001 0.000 0.206 191 K C 1.143 177.743 176.600 -0.001 0.000 1.050 191 K CA 1.182 57.467 56.287 -0.004 0.000 0.935 191 K CB 0.033 32.531 32.500 -0.003 0.000 0.715 191 K HN 0.322 nan 8.250 nan 0.000 0.439 192 D N 1.171 121.569 120.400 -0.002 0.000 2.269 192 D HA -0.082 4.557 4.640 -0.001 0.000 0.208 192 D C 0.797 177.097 176.300 -0.000 0.000 0.963 192 D CA 0.779 54.779 54.000 -0.000 0.000 0.864 192 D CB 0.020 40.819 40.800 -0.001 0.000 0.936 192 D HN 0.228 nan 8.370 nan 0.000 0.505 193 D N 0.387 120.786 120.400 -0.002 0.000 2.340 193 D HA -0.023 4.617 4.640 -0.001 0.000 0.220 193 D C -0.022 176.278 176.300 -0.001 0.000 1.039 193 D CA -0.031 53.968 54.000 -0.002 0.000 0.866 193 D CB -0.080 40.718 40.800 -0.003 0.000 0.913 193 D HN 0.063 nan 8.370 nan 0.000 0.523 194 N N -0.162 118.539 118.700 0.001 0.000 2.721 194 N HA -0.159 4.580 4.740 -0.001 0.000 0.249 194 N C -0.990 174.522 175.510 0.004 0.000 1.072 194 N CA 0.285 53.338 53.050 0.005 0.000 0.710 194 N CB -1.201 37.289 38.487 0.006 0.000 0.993 194 N HN 0.053 nan 8.380 nan 0.000 0.547 195 V N 0.742 120.655 119.914 -0.001 0.000 2.407 195 V HA 0.409 4.529 4.120 -0.001 0.000 0.278 195 V C 0.349 176.442 176.094 -0.001 0.000 1.037 195 V CA -0.857 61.441 62.300 -0.004 0.000 0.900 195 V CB 1.500 33.317 31.823 -0.011 0.000 0.983 195 V HN 0.236 nan 8.190 nan 0.000 0.459 196 L N 7.551 128.778 121.223 0.007 0.000 2.305 196 L HA 0.709 5.048 4.340 -0.001 0.000 0.281 196 L C -0.215 176.666 176.870 0.019 0.000 1.085 196 L CA 0.207 55.062 54.840 0.025 0.000 0.813 196 L CB 1.543 43.626 42.059 0.041 0.000 1.157 196 L HN 0.576 nan 8.230 nan 0.000 0.436 197 V N 5.313 125.245 119.914 0.031 0.000 2.588 197 V HA 0.902 5.022 4.120 -0.001 0.000 0.304 197 V C -1.224 174.934 176.094 0.106 0.000 1.042 197 V CA -0.353 61.960 62.300 0.022 0.000 0.877 197 V CB 1.860 33.640 31.823 -0.072 0.000 0.996 197 V HN 0.622 nan 8.190 nan 0.000 0.425 198 V N 5.005 125.016 119.914 0.162 0.000 2.932 198 V HA 0.548 4.667 4.120 -0.001 0.000 0.307 198 V C -0.541 175.764 176.094 0.351 0.000 1.147 198 V CA -0.734 61.743 62.300 0.295 0.000 0.951 198 V CB 2.277 34.326 31.823 0.377 0.000 1.031 198 V HN 1.009 nan 8.190 nan 0.000 0.426 199 N N 2.523 121.448 118.700 0.375 0.000 2.362 199 N HA 0.723 5.463 4.740 -0.001 0.000 0.298 199 N C -1.607 174.278 175.510 0.625 0.000 1.048 199 N CA -0.358 52.933 53.050 0.402 0.000 0.858 199 N CB 2.299 40.862 38.487 0.126 0.000 1.218 199 N HN 0.427 nan 8.380 nan 0.000 0.488 200 F N 0.317 120.600 119.950 0.556 0.000 2.618 200 F HA 0.485 5.011 4.527 -0.001 0.000 0.332 200 F C 0.061 176.235 175.800 0.623 0.000 1.061 200 F CA -0.860 57.493 58.000 0.590 0.000 0.974 200 F CB 1.448 40.698 39.000 0.416 0.000 1.310 200 F HN 0.313 nan 8.300 nan 0.000 0.491 201 C N 5.429 125.139 119.300 0.683 0.000 2.356 201 C HA 0.443 4.903 4.460 -0.001 0.000 0.324 201 C C -1.251 173.950 174.990 0.352 0.000 1.167 201 C CA -2.008 57.306 59.018 0.493 0.000 1.420 201 C CB 0.260 28.261 27.740 0.434 0.000 2.036 201 C HN 0.654 nan 8.230 nan 0.000 0.435 202 P HA 0.155 nan 4.420 nan 0.000 0.211 202 P C 0.623 178.002 177.300 0.132 0.000 1.179 202 P CA 2.244 65.447 63.100 0.171 0.000 0.910 202 P CB 0.206 31.989 31.700 0.137 0.000 0.785 219 E N 1.009 121.202 120.200 -0.011 0.000 2.265 219 E HA -0.260 4.090 4.350 -0.001 0.000 0.196 219 E C 1.853 178.437 176.600 -0.027 0.000 0.996 219 E CA 1.599 57.989 56.400 -0.017 0.000 0.832 219 E CB 0.120 29.812 29.700 -0.013 0.000 0.756 219 E HN 0.698 nan 8.360 nan 0.000 0.491 220 Q N 0.625 120.410 119.800 -0.024 0.000 2.033 220 Q HA -0.138 4.202 4.340 -0.001 0.000 0.196 220 Q C 2.325 178.301 176.000 -0.040 0.000 0.970 220 Q CA 1.410 57.195 55.803 -0.029 0.000 0.828 220 Q CB -0.059 28.666 28.738 -0.020 0.000 0.895 220 Q HN 0.128 nan 8.270 nan 0.000 0.440 221 S N -0.005 115.677 115.700 -0.029 0.000 2.359 221 S HA -0.214 4.255 4.470 -0.001 0.000 0.222 221 S C 2.120 176.677 174.600 -0.071 0.000 1.038 221 S CA 2.568 60.750 58.200 -0.031 0.000 1.051 221 S CB -0.901 62.297 63.200 -0.004 0.000 0.944 221 S HN 0.757 nan 8.310 nan 0.000 0.433 222 T N 0.282 114.797 114.554 -0.066 0.000 2.720 222 T HA 0.025 4.374 4.350 -0.001 0.000 0.268 222 T C 2.002 176.610 174.700 -0.153 0.000 1.037 222 T CA 1.649 63.689 62.100 -0.100 0.000 1.144 222 T CB -1.195 67.644 68.868 -0.048 0.000 0.864 222 T HN 0.544 nan 8.240 nan 0.000 0.444 223 A N 1.934 124.689 122.820 -0.108 0.000 1.948 223 A HA -0.171 4.149 4.320 -0.001 0.000 0.220 223 A C 2.318 179.806 177.584 -0.160 0.000 1.177 223 A CA 1.907 53.877 52.037 -0.111 0.000 0.636 223 A CB -0.754 18.203 19.000 -0.072 0.000 0.815 223 A HN 0.727 nan 8.150 nan 0.000 0.449 224 E N -0.380 119.723 120.200 -0.161 0.000 2.072 224 E HA -0.076 4.274 4.350 -0.001 0.000 0.190 224 E C 1.995 178.396 176.600 -0.332 0.000 0.982 224 E CA 0.876 57.169 56.400 -0.179 0.000 0.803 224 E CB -0.253 29.380 29.700 -0.111 0.000 0.755 224 E HN 0.627 nan 8.360 nan 0.000 0.453 225 L N 0.943 121.891 121.223 -0.458 0.000 1.989 225 L HA -0.229 4.111 4.340 -0.001 0.000 0.211 225 L C 2.476 178.399 176.870 -1.579 0.000 1.071 225 L CA 0.763 55.015 54.840 -0.980 0.000 0.749 225 L CB -0.425 41.146 42.059 -0.813 0.000 0.890 225 L HN 0.214 nan 8.230 nan 0.000 0.431 226 I N -0.467 119.538 120.570 -0.942 0.000 2.163 226 I HA -0.335 3.834 4.170 -0.001 0.000 0.243 226 I C 2.850 178.748 176.117 -0.364 0.000 1.085 226 I CA 1.689 62.657 61.300 -0.552 0.000 1.347 226 I CB -1.143 36.755 38.000 -0.171 0.000 1.044 226 I HN 0.285 nan 8.210 nan 0.000 0.408 227 S N 0.414 115.935 115.700 -0.299 0.000 2.359 227 S HA -0.169 4.300 4.470 -0.001 0.000 0.224 227 S C 2.161 176.650 174.600 -0.184 0.000 1.035 227 S CA 2.064 60.158 58.200 -0.177 0.000 1.018 227 S CB -0.146 62.969 63.200 -0.141 0.000 0.876 227 S HN 0.462 nan 8.310 nan 0.000 0.448 228 S N 0.597 116.120 115.700 -0.295 0.000 2.507 228 S HA 0.053 4.522 4.470 -0.001 0.000 0.235 228 S C 1.199 175.739 174.600 -0.101 0.000 0.988 228 S CA 0.619 58.698 58.200 -0.202 0.000 0.944 228 S CB -0.397 62.717 63.200 -0.144 0.000 0.762 228 S HN 0.547 nan 8.310 nan 0.000 0.526 229 F N 2.065 121.906 119.950 -0.182 0.000 2.293 229 F HA 0.109 4.636 4.527 -0.001 0.000 0.297 229 F C 1.965 177.707 175.800 -0.098 0.000 1.089 229 F CA 0.061 57.967 58.000 -0.157 0.000 1.377 229 F CB -1.162 37.739 39.000 -0.167 0.000 1.051 229 F HN 0.150 nan 8.300 nan 0.000 0.511 230 N N 0.194 118.952 118.700 0.096 0.000 2.409 230 N HA -0.089 4.650 4.740 -0.001 0.000 0.179 230 N C 1.325 176.848 175.510 0.022 0.000 1.032 230 N CA 0.713 53.792 53.050 0.048 0.000 0.898 230 N CB -0.181 38.321 38.487 0.025 0.000 0.971 230 N HN 0.194 nan 8.380 nan 0.000 0.441 231 K N -0.028 120.366 120.400 -0.010 0.000 2.459 231 K HA 0.133 4.452 4.320 -0.001 0.000 0.193 231 K C -0.072 176.511 176.600 -0.029 0.000 1.030 231 K CA 0.087 56.366 56.287 -0.014 0.000 1.026 231 K CB 0.306 32.783 32.500 -0.038 0.000 0.809 231 K HN 0.135 nan 8.250 nan 0.000 0.504 232 L N 2.795 123.966 121.223 -0.086 0.000 2.456 232 L HA 0.032 4.372 4.340 -0.001 0.000 0.272 232 L C 0.354 177.328 176.870 0.172 0.000 1.189 232 L CA 0.271 55.066 54.840 -0.075 0.000 0.846 232 L CB 0.244 42.284 42.059 -0.032 0.000 1.111 232 L HN 0.332 nan 8.230 nan 0.000 0.475 233 D N 0.666 121.292 120.400 0.376 0.000 2.768 233 D HA 0.063 4.703 4.640 -0.001 0.000 0.327 233 D C 0.070 176.472 176.300 0.170 0.000 1.302 233 D CA -0.654 53.467 54.000 0.201 0.000 0.897 233 D CB 0.574 41.459 40.800 0.142 0.000 1.420 233 D HN 0.311 nan 8.370 nan 0.000 0.494 234 N N 0.234 118.987 118.700 0.088 0.000 2.096 234 N HA -0.243 4.496 4.740 -0.001 0.000 0.195 234 N C 1.681 177.216 175.510 0.043 0.000 1.017 234 N CA 2.270 55.358 53.050 0.063 0.000 0.870 234 N CB -0.462 38.046 38.487 0.035 0.000 1.024 234 N HN 0.469 nan 8.380 nan 0.000 0.434 235 S N -0.228 115.453 115.700 -0.032 0.000 2.440 235 S HA -0.183 4.286 4.470 -0.001 0.000 0.240 235 S C 1.214 175.718 174.600 -0.161 0.000 1.014 235 S CA 0.982 59.097 58.200 -0.142 0.000 0.980 235 S CB -0.320 62.716 63.200 -0.274 0.000 0.775 235 S HN 0.467 nan 8.310 nan 0.000 0.499 236 H N -0.177 118.975 119.070 0.137 0.000 2.622 236 H HA 0.290 4.845 4.556 -0.001 0.000 0.269 236 H C 0.540 176.042 175.328 0.289 0.000 0.977 236 H CA -0.134 56.062 56.048 0.246 0.000 1.179 236 H CB -0.475 29.279 29.762 -0.014 0.000 1.458 236 H HN 0.371 nan 8.280 nan 0.000 0.531 237 N N 0.639 119.493 118.700 0.257 0.000 2.412 237 N HA 0.013 4.753 4.740 -0.001 0.000 0.254 237 N C 1.263 176.880 175.510 0.180 0.000 1.232 237 N CA 1.478 54.641 53.050 0.188 0.000 0.880 237 N CB 0.342 38.893 38.487 0.108 0.000 1.076 237 N HN 0.495 nan 8.380 nan 0.000 0.458 238 G N 1.722 110.615 108.800 0.154 0.000 2.166 238 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.260 238 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.260 238 G C 0.157 175.200 174.900 0.238 0.000 0.986 238 G CA 0.479 45.657 45.100 0.130 0.000 0.683 238 G HN 0.643 nan 8.290 nan 0.000 0.527 239 R N -1.265 119.404 120.500 0.281 0.000 2.856 239 R HA 0.725 5.065 4.340 -0.001 0.000 0.258 239 R C -1.130 175.236 176.300 0.110 0.000 1.066 239 R CA -0.929 55.261 56.100 0.151 0.000 1.045 239 R CB 1.177 31.345 30.300 -0.219 0.000 1.178 239 R HN 0.174 nan 8.270 nan 0.000 0.499 240 F N 2.000 121.667 119.950 -0.471 0.000 2.477 240 F HA 0.494 5.021 4.527 -0.001 0.000 0.335 240 F C -1.518 173.968 175.800 -0.524 0.000 1.130 240 F CA -1.575 56.250 58.000 -0.291 0.000 0.948 240 F CB 0.465 39.391 39.000 -0.123 0.000 1.154 240 F HN 0.349 nan 8.300 nan 0.000 0.439 241 F N 4.198 123.943 119.950 -0.341 0.000 2.712 241 F HA 0.651 5.178 4.527 -0.000 0.000 0.367 241 F C 0.063 175.602 175.800 -0.435 0.000 1.132 241 F CA -1.161 56.529 58.000 -0.516 0.000 1.066 241 F CB 1.098 39.752 39.000 -0.576 0.000 1.416 241 F HN 0.200 nan 8.300 nan 0.000 0.515 242 M N 0.831 120.375 119.600 -0.094 0.000 2.573 242 M HA 0.390 4.870 4.480 -0.001 0.000 0.309 242 M C 1.309 177.754 176.300 0.242 0.000 1.202 242 M CA -0.751 54.564 55.300 0.024 0.000 0.975 242 M CB 1.959 34.460 32.600 -0.166 0.000 1.600 242 M HN 0.631 nan 8.290 nan 0.000 0.479 243 R N 1.091 121.752 120.500 0.268 0.000 2.153 243 R HA -0.200 4.140 4.340 -0.001 0.000 0.252 243 R C 0.726 177.097 176.300 0.119 0.000 1.158 243 R CA 2.120 58.347 56.100 0.212 0.000 0.975 243 R CB -1.010 29.327 30.300 0.061 0.000 0.871 243 R HN 0.780 nan 8.270 nan 0.000 0.450 244 N N 1.836 120.575 118.700 0.065 0.000 2.322 244 N HA 0.007 4.747 4.740 -0.001 0.000 0.216 244 N C 0.359 175.882 175.510 0.021 0.000 1.144 244 N CA 0.171 53.229 53.050 0.014 0.000 0.830 244 N CB 0.184 38.663 38.487 -0.014 0.000 1.034 244 N HN 0.398 nan 8.380 nan 0.000 0.484 245 L N -1.661 119.604 121.223 0.068 0.000 4.429 245 L HA -0.264 4.076 4.340 -0.001 0.000 0.422 245 L C 0.084 177.016 176.870 0.104 0.000 1.149 245 L CA 0.682 55.507 54.840 -0.025 0.000 0.972 245 L CB -1.185 40.806 42.059 -0.113 0.000 2.059 245 L HN 0.301 nan 8.230 nan 0.000 0.870 246 K N 1.091 121.518 120.400 0.046 0.000 2.234 246 K HA 0.367 4.687 4.320 -0.001 0.000 0.282 246 K C -2.082 174.461 176.600 -0.096 0.000 1.039 246 K CA -1.550 54.726 56.287 -0.019 0.000 0.928 246 K CB 1.071 33.492 32.500 -0.133 0.000 1.039 246 K HN -0.202 nan 8.250 nan 0.000 0.470 247 P HA 0.014 nan 4.420 nan 0.000 0.271 247 P C -1.195 175.757 177.300 -0.579 0.000 1.244 247 P CA 0.048 62.882 63.100 -0.443 0.000 0.793 247 P CB 0.325 31.811 31.700 -0.355 0.000 0.984 248 Y N -0.909 119.025 120.300 -0.611 0.000 2.665 248 Y HA 0.300 4.850 4.550 -0.000 0.000 0.336 248 Y C 1.073 176.667 175.900 -0.511 0.000 1.085 248 Y CA -0.347 57.434 58.100 -0.531 0.000 1.096 248 Y CB 1.665 39.689 38.460 -0.727 0.000 1.301 248 Y HN 0.334 nan 8.280 nan 0.000 0.493 249 E N 1.682 121.829 120.200 -0.088 0.000 2.585 249 E HA 0.216 4.565 4.350 -0.001 0.000 0.206 249 E C -1.125 175.468 176.600 -0.011 0.000 1.007 249 E CA -0.157 56.162 56.400 -0.135 0.000 1.028 249 E CB 0.110 29.799 29.700 -0.018 0.000 1.087 249 E HN 0.466 nan 8.360 nan 0.000 0.455 250 F N 0.000 120.030 119.950 0.134 0.000 2.286 250 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 250 F CA 0.000 58.057 58.000 0.095 0.000 1.383 250 F CB 0.000 39.026 39.000 0.043 0.000 1.145 250 F HN 0.000 nan 8.300 nan 0.000 0.574