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 2yve_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRTSKKEMIL RTAIDYIGEY SLETLSYDSL AEATGLSKSG LIYHFPSRHA DATA SEQUENCE LLLGMHELLA DDWDKELRDI TRDPEDPLER LRAVVVTLAE NVSRPELLLL DATA SEQUENCE IDAPSHPDFL NAWRTVNHQW IPDTDDLEND AHKRAVYLVQ LAADGLFVHD DATA SEQUENCE YIHDDVLSKS KRQAMLETIL ELIPS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.606 32.600 0.011 0.000 1.302 2 R N 0.107 120.614 120.500 0.012 0.000 2.290 2 R HA 0.339 4.678 4.340 -0.001 0.000 0.197 2 R C 0.653 176.961 176.300 0.013 0.000 0.913 2 R CA 1.158 57.265 56.100 0.012 0.000 1.040 2 R CB 0.527 30.834 30.300 0.011 0.000 0.992 2 R HN 0.482 nan 8.270 nan 0.000 0.500 3 T N -2.737 111.825 114.554 0.014 0.000 2.804 3 T HA 0.347 4.696 4.350 -0.001 0.000 0.290 3 T C 0.033 174.742 174.700 0.015 0.000 1.099 3 T CA -0.856 61.253 62.100 0.015 0.000 1.011 3 T CB 1.620 70.496 68.868 0.014 0.000 1.291 3 T HN 0.028 nan 8.240 nan 0.000 0.523 4 S N 0.199 115.909 115.700 0.017 0.000 2.593 4 S HA 0.305 4.775 4.470 -0.001 0.000 0.269 4 S C 1.115 175.714 174.600 -0.001 0.000 1.334 4 S CA -0.471 57.740 58.200 0.018 0.000 1.015 4 S CB 0.927 64.143 63.200 0.026 0.000 0.912 4 S HN 0.892 nan 8.310 nan 0.000 0.541 5 K N 1.320 121.714 120.400 -0.011 0.000 2.097 5 K HA -0.042 4.277 4.320 -0.001 0.000 0.205 5 K C 2.086 178.583 176.600 -0.173 0.000 1.050 5 K CA 1.675 57.925 56.287 -0.061 0.000 0.938 5 K CB -0.398 32.084 32.500 -0.032 0.000 0.718 5 K HN 0.751 nan 8.250 nan 0.000 0.442 6 K N 0.581 120.846 120.400 -0.225 0.000 2.032 6 K HA -0.232 4.088 4.320 -0.001 0.000 0.209 6 K C 2.045 178.661 176.600 0.027 0.000 1.048 6 K CA 1.990 58.148 56.287 -0.215 0.000 0.927 6 K CB -0.137 32.308 32.500 -0.092 0.000 0.712 6 K HN 0.305 nan 8.250 nan 0.000 0.441 7 E N 0.183 120.396 120.200 0.022 0.000 2.106 7 E HA -0.208 4.142 4.350 -0.001 0.000 0.192 7 E C 2.099 178.711 176.600 0.020 0.000 0.984 7 E CA 0.994 57.417 56.400 0.037 0.000 0.806 7 E CB -0.057 29.658 29.700 0.026 0.000 0.750 7 E HN 0.294 nan 8.360 nan 0.000 0.458 8 M N 0.962 120.565 119.600 0.004 0.000 2.108 8 M HA -0.184 4.295 4.480 -0.001 0.000 0.261 8 M C 1.994 178.298 176.300 0.006 0.000 1.066 8 M CA 1.505 56.807 55.300 0.004 0.000 1.107 8 M CB -0.431 32.169 32.600 0.000 0.000 1.356 8 M HN 0.231 nan 8.290 nan 0.000 0.406 9 I N 0.297 120.874 120.570 0.013 0.000 2.179 9 I HA -0.331 3.838 4.170 -0.001 0.000 0.242 9 I C 2.225 178.329 176.117 -0.022 0.000 1.088 9 I CA 0.738 62.056 61.300 0.030 0.000 1.357 9 I CB -0.538 37.537 38.000 0.126 0.000 1.051 9 I HN 0.253 nan 8.210 nan 0.000 0.409 10 L N 0.489 121.702 121.223 -0.017 0.000 2.046 10 L HA -0.173 4.167 4.340 -0.001 0.000 0.208 10 L C 2.617 179.445 176.870 -0.070 0.000 1.077 10 L CA 1.748 56.529 54.840 -0.099 0.000 0.747 10 L CB -1.191 40.840 42.059 -0.047 0.000 0.896 10 L HN 0.205 nan 8.230 nan 0.000 0.432 11 R N -1.096 119.387 120.500 -0.028 0.000 2.096 11 R HA -0.072 4.267 4.340 -0.001 0.000 0.235 11 R C 2.038 178.332 176.300 -0.009 0.000 1.127 11 R CA 1.526 57.616 56.100 -0.017 0.000 0.968 11 R CB -1.173 29.125 30.300 -0.003 0.000 0.861 11 R HN 0.375 nan 8.270 nan 0.000 0.440 12 T N 1.248 115.800 114.554 -0.002 0.000 2.821 12 T HA -0.042 4.307 4.350 -0.001 0.000 0.267 12 T C 1.952 176.674 174.700 0.038 0.000 1.046 12 T CA 1.344 63.458 62.100 0.023 0.000 1.139 12 T CB -0.156 68.727 68.868 0.025 0.000 0.871 12 T HN 0.343 nan 8.240 nan 0.000 0.454 13 A N 1.189 123.995 122.820 -0.024 0.000 1.902 13 A HA -0.003 4.316 4.320 -0.001 0.000 0.217 13 A C 2.265 179.855 177.584 0.011 0.000 1.181 13 A CA 1.150 53.163 52.037 -0.041 0.000 0.623 13 A CB -0.761 18.134 19.000 -0.174 0.000 0.818 13 A HN 0.507 nan 8.150 nan 0.000 0.443 14 I N -0.107 120.443 120.570 -0.033 0.000 2.226 14 I HA -0.233 3.936 4.170 -0.001 0.000 0.245 14 I C 1.770 177.885 176.117 -0.004 0.000 1.100 14 I CA 1.472 62.750 61.300 -0.037 0.000 1.374 14 I CB -0.395 37.573 38.000 -0.053 0.000 1.057 14 I HN 0.231 nan 8.210 nan 0.000 0.413 15 D N -0.125 120.285 120.400 0.016 0.000 2.178 15 D HA -0.225 4.415 4.640 -0.001 0.000 0.201 15 D C 1.891 178.209 176.300 0.031 0.000 0.980 15 D CA 1.185 55.193 54.000 0.012 0.000 0.842 15 D CB -0.284 40.529 40.800 0.021 0.000 0.948 15 D HN 0.387 nan 8.370 nan 0.000 0.472 16 Y N 1.324 121.627 120.300 0.005 0.000 2.181 16 Y HA -0.150 4.400 4.550 0.000 0.000 0.288 16 Y C 2.141 178.087 175.900 0.077 0.000 1.146 16 Y CA 1.237 59.383 58.100 0.078 0.000 1.164 16 Y CB -0.305 38.182 38.460 0.046 0.000 0.982 16 Y HN -0.110 nan 8.280 nan 0.000 0.515 17 I N 0.014 120.638 120.570 0.091 0.000 2.286 17 I HA -0.276 3.894 4.170 -0.001 0.000 0.248 17 I C 2.648 178.690 176.117 -0.126 0.000 1.115 17 I CA 1.482 62.776 61.300 -0.010 0.000 1.392 17 I CB -0.942 37.052 38.000 -0.009 0.000 1.065 17 I HN 0.394 nan 8.210 nan 0.000 0.418 18 G N 0.007 108.734 108.800 -0.120 0.000 2.432 18 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.219 18 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.219 18 G C 1.566 176.335 174.900 -0.218 0.000 1.135 18 G CA 0.860 45.873 45.100 -0.145 0.000 0.767 18 G HN 0.492 nan 8.290 nan 0.000 0.550 19 E N -1.789 118.223 120.200 -0.314 0.000 2.250 19 E HA 0.109 4.458 4.350 -0.001 0.000 0.192 19 E C 1.065 177.161 176.600 -0.840 0.000 0.986 19 E CA 0.269 56.342 56.400 -0.544 0.000 0.849 19 E CB 0.145 29.498 29.700 -0.579 0.000 0.797 19 E HN 0.545 nan 8.360 nan 0.000 0.482 20 Y N -0.390 119.646 120.300 -0.440 0.000 2.725 20 Y HA 0.323 4.871 4.550 -0.003 0.000 0.112 20 Y C 0.487 176.231 175.900 -0.260 0.000 0.888 20 Y CA 0.201 58.057 58.100 -0.407 0.000 1.840 20 Y CB 0.405 38.433 38.460 -0.719 0.000 1.177 20 Y HN 0.022 nan 8.280 nan 0.000 0.263 21 S N -1.260 114.431 115.700 -0.015 0.000 2.636 21 S HA 0.280 4.750 4.470 -0.001 0.000 0.268 21 S C -0.408 174.244 174.600 0.086 0.000 1.159 21 S CA -0.611 57.596 58.200 0.013 0.000 0.815 21 S CB 1.148 64.364 63.200 0.027 0.000 1.130 21 S HN 0.267 nan 8.310 nan 0.000 0.471 22 L N 1.169 122.411 121.223 0.032 0.000 2.179 22 L HA 0.310 4.650 4.340 -0.001 0.000 0.208 22 L C 2.394 179.287 176.870 0.038 0.000 1.096 22 L CA 2.303 57.158 54.840 0.025 0.000 0.779 22 L CB -1.145 40.895 42.059 -0.032 0.000 0.922 22 L HN 0.999 nan 8.230 nan 0.000 0.443 23 E N -0.219 120.003 120.200 0.037 0.000 2.070 23 E HA -0.232 4.118 4.350 -0.001 0.000 0.197 23 E C 1.810 178.440 176.600 0.048 0.000 1.004 23 E CA 2.109 58.531 56.400 0.035 0.000 0.805 23 E CB -0.357 29.361 29.700 0.030 0.000 0.744 23 E HN 0.590 nan 8.360 nan 0.000 0.451 24 T N -1.537 113.078 114.554 0.101 0.000 3.144 24 T HA 0.141 4.491 4.350 -0.001 0.000 0.249 24 T C 0.505 175.252 174.700 0.078 0.000 1.089 24 T CA -0.284 61.879 62.100 0.105 0.000 0.989 24 T CB -0.190 68.758 68.868 0.132 0.000 0.992 24 T HN 0.092 nan 8.240 nan 0.000 0.540 25 L N 3.700 124.964 121.223 0.067 0.000 2.418 25 L HA 0.524 4.863 4.340 -0.001 0.000 0.274 25 L C -0.038 176.685 176.870 -0.245 0.000 1.135 25 L CA 0.102 54.816 54.840 -0.210 0.000 0.870 25 L CB 0.074 42.076 42.059 -0.096 0.000 1.154 25 L HN 0.483 nan 8.230 nan 0.000 0.462 26 S N 2.704 118.205 115.700 -0.332 0.000 2.671 26 S HA 0.398 4.868 4.470 -0.001 0.000 0.277 26 S C 0.656 175.109 174.600 -0.245 0.000 1.165 26 S CA -0.673 57.385 58.200 -0.237 0.000 0.822 26 S CB 0.294 63.430 63.200 -0.107 0.000 1.150 26 S HN 0.453 nan 8.310 nan 0.000 0.479 27 Y N 1.177 121.425 120.300 -0.087 0.000 2.224 27 Y HA -0.105 4.444 4.550 -0.001 0.000 0.289 27 Y C 2.199 178.051 175.900 -0.080 0.000 1.146 27 Y CA 1.995 60.059 58.100 -0.060 0.000 1.182 27 Y CB -0.442 38.010 38.460 -0.012 0.000 0.983 27 Y HN 0.651 nan 8.280 nan 0.000 0.524 28 D N -0.722 119.717 120.400 0.065 0.000 2.084 28 D HA -0.163 4.477 4.640 -0.001 0.000 0.194 28 D C 2.316 178.569 176.300 -0.079 0.000 0.990 28 D CA 1.983 55.984 54.000 0.001 0.000 0.826 28 D CB -0.528 40.268 40.800 -0.007 0.000 0.971 28 D HN 0.406 nan 8.370 nan 0.000 0.453 29 S N 0.346 115.934 115.700 -0.187 0.000 2.428 29 S HA -0.098 4.372 4.470 -0.001 0.000 0.230 29 S C 1.975 176.356 174.600 -0.365 0.000 1.014 29 S CA 0.310 58.322 58.200 -0.314 0.000 0.957 29 S CB -0.314 62.559 63.200 -0.546 0.000 0.784 29 S HN 0.128 nan 8.310 nan 0.000 0.499 30 L N 1.854 122.875 121.223 -0.337 0.000 2.179 30 L HA 0.366 4.706 4.340 -0.001 0.000 0.208 30 L C 2.572 179.397 176.870 -0.075 0.000 1.096 30 L CA 1.225 55.921 54.840 -0.239 0.000 0.779 30 L CB -1.196 40.727 42.059 -0.228 0.000 0.922 30 L HN 0.330 nan 8.230 nan 0.000 0.443 31 A N -0.694 122.109 122.820 -0.028 0.000 1.902 31 A HA -0.263 4.057 4.320 -0.001 0.000 0.217 31 A C 2.328 179.919 177.584 0.011 0.000 1.181 31 A CA 1.817 53.869 52.037 0.025 0.000 0.623 31 A CB -0.668 18.358 19.000 0.043 0.000 0.818 31 A HN 0.585 nan 8.150 nan 0.000 0.443 32 E N -0.216 119.978 120.200 -0.010 0.000 2.072 32 E HA -0.106 4.244 4.350 -0.001 0.000 0.191 32 E C 2.098 178.717 176.600 0.032 0.000 0.985 32 E CA 1.002 57.407 56.400 0.008 0.000 0.801 32 E CB -0.245 29.455 29.700 -0.000 0.000 0.750 32 E HN 0.525 nan 8.360 nan 0.000 0.452 33 A N 0.344 123.184 122.820 0.033 0.000 1.969 33 A HA -0.141 4.179 4.320 -0.001 0.000 0.218 33 A C 2.341 179.959 177.584 0.057 0.000 1.169 33 A CA 2.032 54.117 52.037 0.079 0.000 0.635 33 A CB -0.715 18.362 19.000 0.129 0.000 0.810 33 A HN 0.498 nan 8.150 nan 0.000 0.445 34 T N -5.128 109.448 114.554 0.037 0.000 3.051 34 T HA 0.391 4.741 4.350 -0.001 0.000 0.255 34 T C 1.523 176.246 174.700 0.040 0.000 1.085 34 T CA 1.151 63.275 62.100 0.039 0.000 1.109 34 T CB 0.106 68.999 68.868 0.042 0.000 0.921 34 T HN 1.650 nan 8.240 nan 0.000 0.488 35 G N 1.282 110.105 108.800 0.038 0.000 2.179 35 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.260 35 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.260 35 G C -0.061 174.861 174.900 0.038 0.000 0.977 35 G CA 0.299 45.419 45.100 0.034 0.000 0.641 35 G HN 0.631 nan 8.290 nan 0.000 0.533 36 L N 1.189 122.442 121.223 0.049 0.000 2.416 36 L HA 0.666 5.006 4.340 -0.001 0.000 0.262 36 L C 1.381 178.287 176.870 0.060 0.000 1.093 36 L CA -0.340 54.537 54.840 0.061 0.000 0.801 36 L CB 1.437 43.551 42.059 0.092 0.000 1.191 36 L HN 0.368 nan 8.230 nan 0.000 0.459 37 S N -0.136 115.598 115.700 0.057 0.000 2.632 37 S HA 0.152 4.622 4.470 -0.001 0.000 0.267 37 S C 0.816 175.457 174.600 0.069 0.000 1.276 37 S CA -0.648 57.580 58.200 0.047 0.000 0.998 37 S CB 1.433 64.649 63.200 0.026 0.000 0.953 37 S HN 0.641 nan 8.310 nan 0.000 0.547 38 K N 0.881 121.310 120.400 0.049 0.000 2.103 38 K HA -0.123 4.196 4.320 -0.001 0.000 0.207 38 K C 2.164 178.773 176.600 0.014 0.000 1.048 38 K CA 1.882 58.195 56.287 0.043 0.000 0.930 38 K CB -0.933 31.556 32.500 -0.018 0.000 0.716 38 K HN 0.666 nan 8.250 nan 0.000 0.444 39 S N -0.266 115.436 115.700 0.005 0.000 2.370 39 S HA -0.108 4.362 4.470 -0.001 0.000 0.226 39 S C 2.019 176.656 174.600 0.062 0.000 1.033 39 S CA 1.736 59.941 58.200 0.007 0.000 1.011 39 S CB -0.535 62.664 63.200 -0.002 0.000 0.852 39 S HN 0.555 nan 8.310 nan 0.000 0.457 40 G N 1.213 110.060 108.800 0.079 0.000 2.422 40 G HA2 -0.074 3.886 3.960 -0.001 0.000 0.218 40 G HA3 -0.074 3.886 3.960 -0.001 0.000 0.218 40 G C 1.420 176.479 174.900 0.264 0.000 1.146 40 G CA 0.812 45.987 45.100 0.124 0.000 0.769 40 G HN 0.522 nan 8.290 nan 0.000 0.547 41 L N 0.387 121.776 121.223 0.276 0.000 2.072 41 L HA 0.019 4.359 4.340 -0.001 0.000 0.205 41 L C 2.757 179.892 176.870 0.440 0.000 1.079 41 L CA 0.357 55.449 54.840 0.421 0.000 0.752 41 L CB -0.310 42.015 42.059 0.443 0.000 0.906 41 L HN 0.100 nan 8.230 nan 0.000 0.436 42 I N -0.684 120.040 120.570 0.257 0.000 2.361 42 I HA -0.335 3.834 4.170 -0.001 0.000 0.251 42 I C 2.541 178.714 176.117 0.093 0.000 1.133 42 I CA 1.655 63.041 61.300 0.144 0.000 1.413 42 I CB -0.821 37.138 38.000 -0.069 0.000 1.073 42 I HN 0.312 nan 8.210 nan 0.000 0.424 43 Y N 1.842 122.115 120.300 -0.046 0.000 2.165 43 Y HA -0.282 4.268 4.550 -0.001 0.000 0.286 43 Y C 2.831 178.559 175.900 -0.286 0.000 1.155 43 Y CA 1.963 59.951 58.100 -0.186 0.000 1.164 43 Y CB -0.257 38.032 38.460 -0.284 0.000 0.978 43 Y HN 0.244 nan 8.280 nan 0.000 0.513 44 H N -2.001 117.000 119.070 -0.116 0.000 2.415 44 H HA 0.093 4.648 4.556 -0.000 0.000 0.297 44 H C -0.382 174.400 175.328 -0.911 0.000 1.048 44 H CA 0.911 56.631 56.048 -0.546 0.000 1.365 44 H CB 0.009 29.433 29.762 -0.563 0.000 1.421 44 H HN 0.183 nan 8.280 nan 0.000 0.533 45 F N 1.644 121.713 119.950 0.198 0.000 2.646 45 F HA 0.267 4.793 4.527 -0.000 0.000 0.364 45 F C -1.741 174.186 175.800 0.212 0.000 1.137 45 F CA -2.613 55.488 58.000 0.169 0.000 1.085 45 F CB 1.673 40.769 39.000 0.159 0.000 1.331 45 F HN -0.116 nan 8.300 nan 0.000 0.472 46 P HA -0.080 nan 4.420 nan 0.000 0.225 46 P C 0.056 177.497 177.300 0.236 0.000 1.148 46 P CA 0.941 64.135 63.100 0.155 0.000 0.779 46 P CB 0.505 32.239 31.700 0.057 0.000 0.780 47 S N -2.617 113.288 115.700 0.342 0.000 2.596 47 S HA 0.422 4.892 4.470 -0.001 0.000 0.270 47 S C 0.754 175.538 174.600 0.307 0.000 1.155 47 S CA -0.966 57.442 58.200 0.345 0.000 0.827 47 S CB 2.090 65.426 63.200 0.227 0.000 1.130 47 S HN -0.168 nan 8.310 nan 0.000 0.467 48 R N -0.024 120.599 120.500 0.205 0.000 2.120 48 R HA -0.139 4.201 4.340 -0.001 0.000 0.234 48 R C 2.095 178.438 176.300 0.072 0.000 1.123 48 R CA 2.073 58.160 56.100 -0.022 0.000 0.975 48 R CB -0.765 29.517 30.300 -0.030 0.000 0.866 48 R HN 0.911 nan 8.270 nan 0.000 0.446 49 H N -0.238 118.890 119.070 0.097 0.000 2.352 49 H HA -0.073 4.483 4.556 -0.000 0.000 0.299 49 H C 1.726 177.169 175.328 0.193 0.000 1.097 49 H CA 2.207 58.353 56.048 0.165 0.000 1.311 49 H CB -0.115 29.684 29.762 0.061 0.000 1.377 49 H HN 0.341 nan 8.280 nan 0.000 0.504 50 A N 0.372 123.343 122.820 0.251 0.000 1.933 50 A HA -0.099 4.221 4.320 -0.001 0.000 0.218 50 A C 2.375 180.068 177.584 0.182 0.000 1.175 50 A CA 1.457 53.648 52.037 0.256 0.000 0.628 50 A CB -0.843 18.359 19.000 0.336 0.000 0.814 50 A HN 0.495 nan 8.150 nan 0.000 0.444 51 L N -0.176 121.043 121.223 -0.007 0.000 1.994 51 L HA -0.103 4.237 4.340 -0.001 0.000 0.208 51 L C 2.292 178.938 176.870 -0.375 0.000 1.071 51 L CA 1.763 56.315 54.840 -0.481 0.000 0.745 51 L CB -0.534 41.217 42.059 -0.512 0.000 0.892 51 L HN 0.392 nan 8.230 nan 0.000 0.431 52 L N -1.152 119.916 121.223 -0.260 0.000 2.042 52 L HA -0.224 4.116 4.340 -0.001 0.000 0.210 52 L C 2.522 179.263 176.870 -0.215 0.000 1.076 52 L CA 1.162 55.800 54.840 -0.336 0.000 0.749 52 L CB -0.776 41.004 42.059 -0.466 0.000 0.893 52 L HN 0.376 nan 8.230 nan 0.000 0.432 53 L N 0.363 121.577 121.223 -0.016 0.000 2.042 53 L HA -0.103 4.237 4.340 -0.001 0.000 0.210 53 L C 2.353 179.277 176.870 0.090 0.000 1.076 53 L CA 2.182 57.125 54.840 0.170 0.000 0.749 53 L CB -1.178 40.981 42.059 0.167 0.000 0.893 53 L HN 0.149 nan 8.230 nan 0.000 0.432 54 G N -0.769 108.054 108.800 0.038 0.000 2.422 54 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.218 54 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.218 54 G C 1.492 176.358 174.900 -0.058 0.000 1.146 54 G CA 1.161 46.294 45.100 0.054 0.000 0.769 54 G HN 0.465 nan 8.290 nan 0.000 0.547 55 M N -0.338 119.159 119.600 -0.171 0.000 2.132 55 M HA 0.040 4.520 4.480 -0.001 0.000 0.263 55 M C 2.358 178.542 176.300 -0.194 0.000 1.065 55 M CA 0.956 56.127 55.300 -0.214 0.000 1.122 55 M CB -0.391 32.020 32.600 -0.316 0.000 1.365 55 M HN 0.161 nan 8.290 nan 0.000 0.411 56 H N 0.429 119.429 119.070 -0.117 0.000 2.353 56 H HA -0.099 4.457 4.556 0.000 0.000 0.300 56 H C 1.922 177.023 175.328 -0.378 0.000 1.090 56 H CA 1.615 57.587 56.048 -0.127 0.000 1.327 56 H CB -0.252 29.506 29.762 -0.008 0.000 1.383 56 H HN 0.527 nan 8.280 nan 0.000 0.508 57 E N 0.272 120.410 120.200 -0.104 0.000 2.077 57 E HA -0.136 4.213 4.350 -0.001 0.000 0.193 57 E C 2.277 178.782 176.600 -0.158 0.000 0.989 57 E CA 0.565 56.873 56.400 -0.154 0.000 0.800 57 E CB -0.040 29.638 29.700 -0.038 0.000 0.746 57 E HN 0.111 nan 8.360 nan 0.000 0.452 58 L N 0.887 122.049 121.223 -0.102 0.000 2.017 58 L HA -0.154 4.186 4.340 -0.001 0.000 0.208 58 L C 2.034 178.854 176.870 -0.084 0.000 1.073 58 L CA 1.532 56.331 54.840 -0.067 0.000 0.745 58 L CB -0.234 41.802 42.059 -0.039 0.000 0.894 58 L HN 0.111 nan 8.230 nan 0.000 0.432 59 L N -0.859 120.295 121.223 -0.115 0.000 2.093 59 L HA -0.146 4.194 4.340 -0.001 0.000 0.208 59 L C 2.640 179.423 176.870 -0.144 0.000 1.085 59 L CA 1.049 55.864 54.840 -0.041 0.000 0.755 59 L CB -0.895 41.238 42.059 0.123 0.000 0.904 59 L HN 0.366 nan 8.230 nan 0.000 0.435 60 A N -0.045 122.414 122.820 -0.602 0.000 1.898 60 A HA -0.278 4.042 4.320 -0.001 0.000 0.216 60 A C 1.962 179.488 177.584 -0.096 0.000 1.181 60 A CA 2.084 53.773 52.037 -0.581 0.000 0.620 60 A CB -0.588 17.876 19.000 -0.893 0.000 0.819 60 A HN 0.431 nan 8.150 nan 0.000 0.442 61 D N -0.277 120.061 120.400 -0.104 0.000 2.144 61 D HA -0.140 4.499 4.640 -0.001 0.000 0.200 61 D C 1.252 177.571 176.300 0.032 0.000 0.978 61 D CA 1.404 55.392 54.000 -0.020 0.000 0.833 61 D CB -0.131 40.655 40.800 -0.024 0.000 0.961 61 D HN 0.339 nan 8.370 nan 0.000 0.470 62 D N -0.557 119.871 120.400 0.047 0.000 2.123 62 D HA -0.163 4.477 4.640 -0.001 0.000 0.196 62 D C 1.570 177.964 176.300 0.157 0.000 0.992 62 D CA 0.684 54.733 54.000 0.083 0.000 0.833 62 D CB -0.505 40.345 40.800 0.083 0.000 0.954 62 D HN 0.403 nan 8.370 nan 0.000 0.455 63 W N 1.935 123.219 121.300 -0.026 0.000 2.379 63 W HA -0.129 4.531 4.660 0.000 0.000 0.307 63 W C 1.916 178.343 176.519 -0.153 0.000 1.200 63 W CA 1.306 58.618 57.345 -0.054 0.000 1.297 63 W CB -0.799 28.685 29.460 0.039 0.000 1.140 63 W HN -0.067 nan 8.180 nan 0.000 0.507 64 D N -0.047 120.322 120.400 -0.052 0.000 2.123 64 D HA -0.263 4.377 4.640 -0.001 0.000 0.196 64 D C 2.094 178.309 176.300 -0.142 0.000 0.992 64 D CA 2.165 56.054 54.000 -0.184 0.000 0.833 64 D CB -0.248 40.567 40.800 0.025 0.000 0.954 64 D HN 0.149 nan 8.370 nan 0.000 0.455 65 K N -0.137 120.236 120.400 -0.044 0.000 2.057 65 K HA -0.189 4.130 4.320 -0.001 0.000 0.206 65 K C 2.004 178.568 176.600 -0.061 0.000 1.050 65 K CA 1.346 57.619 56.287 -0.023 0.000 0.935 65 K CB -0.081 32.425 32.500 0.010 0.000 0.715 65 K HN 0.014 nan 8.250 nan 0.000 0.439 66 E N 0.958 121.121 120.200 -0.061 0.000 2.077 66 E HA -0.184 4.166 4.350 -0.001 0.000 0.193 66 E C 1.794 178.277 176.600 -0.194 0.000 0.989 66 E CA 1.513 57.875 56.400 -0.062 0.000 0.800 66 E CB -0.306 29.416 29.700 0.037 0.000 0.746 66 E HN 0.365 nan 8.360 nan 0.000 0.452 67 L N -0.058 120.896 121.223 -0.449 0.000 2.056 67 L HA -0.084 4.256 4.340 -0.001 0.000 0.207 67 L C 2.833 179.388 176.870 -0.524 0.000 1.078 67 L CA 1.481 55.822 54.840 -0.832 0.000 0.749 67 L CB -0.374 40.499 42.059 -1.976 0.000 0.901 67 L HN 0.089 nan 8.230 nan 0.000 0.433 68 R N -0.136 120.220 120.500 -0.240 0.000 2.096 68 R HA -0.159 4.180 4.340 -0.001 0.000 0.235 68 R C 1.822 178.142 176.300 0.034 0.000 1.127 68 R CA 1.444 57.594 56.100 0.082 0.000 0.968 68 R CB -0.355 30.023 30.300 0.131 0.000 0.861 68 R HN 0.356 nan 8.270 nan 0.000 0.440 69 D N 0.552 120.938 120.400 -0.022 0.000 2.178 69 D HA -0.105 4.535 4.640 -0.001 0.000 0.202 69 D C 1.681 177.978 176.300 -0.004 0.000 0.974 69 D CA 1.105 55.102 54.000 -0.005 0.000 0.841 69 D CB 0.089 40.882 40.800 -0.012 0.000 0.953 69 D HN 0.421 nan 8.370 nan 0.000 0.478 70 I N -2.638 117.914 120.570 -0.031 0.000 4.018 70 I HA 0.201 4.371 4.170 -0.001 0.000 0.337 70 I C -0.325 175.797 176.117 0.009 0.000 1.327 70 I CA -0.059 61.232 61.300 -0.015 0.000 1.100 70 I CB 0.549 38.532 38.000 -0.028 0.000 1.025 70 I HN -0.363 nan 8.210 nan 0.000 0.396 71 T N 3.786 118.365 114.554 0.040 0.000 2.753 71 T HA 0.436 4.786 4.350 -0.001 0.000 0.297 71 T C 0.058 174.821 174.700 0.105 0.000 0.981 71 T CA -0.501 61.663 62.100 0.106 0.000 0.956 71 T CB 0.753 69.778 68.868 0.262 0.000 0.936 71 T HN 0.164 nan 8.240 nan 0.000 0.463 72 R N 2.375 122.919 120.500 0.074 0.000 2.410 72 R HA 0.233 4.573 4.340 -0.001 0.000 0.288 72 R C 0.062 176.396 176.300 0.056 0.000 1.051 72 R CA -0.523 55.611 56.100 0.056 0.000 1.021 72 R CB 0.346 30.670 30.300 0.039 0.000 1.032 72 R HN 0.738 nan 8.270 nan 0.000 0.481 73 D N 1.808 122.233 120.400 0.042 0.000 2.737 73 D HA -0.095 4.544 4.640 -0.001 0.000 0.238 73 D C -1.387 174.931 176.300 0.029 0.000 1.157 73 D CA 0.201 54.218 54.000 0.028 0.000 0.694 73 D CB -0.064 40.750 40.800 0.023 0.000 1.021 73 D HN 0.383 nan 8.370 nan 0.000 0.420 74 P HA -0.126 nan 4.420 nan 0.000 0.228 74 P C 0.951 178.202 177.300 -0.080 0.000 1.151 74 P CA 0.819 63.919 63.100 0.001 0.000 0.770 74 P CB 0.194 31.900 31.700 0.009 0.000 0.786 75 E N -0.302 119.864 120.200 -0.057 0.000 2.358 75 E HA -0.065 4.285 4.350 -0.001 0.000 0.195 75 E C 0.657 177.229 176.600 -0.047 0.000 1.010 75 E CA 0.158 56.517 56.400 -0.069 0.000 0.856 75 E CB -0.179 29.492 29.700 -0.048 0.000 0.795 75 E HN 0.216 nan 8.360 nan 0.000 0.504 76 D N 0.582 120.970 120.400 -0.020 0.000 2.316 76 D HA 0.039 4.679 4.640 -0.001 0.000 0.245 76 D C -1.875 174.432 176.300 0.010 0.000 1.171 76 D CA -2.522 51.478 54.000 -0.000 0.000 0.856 76 D CB 1.403 42.212 40.800 0.016 0.000 1.090 76 D HN -0.199 nan 8.370 nan 0.000 0.476 77 P HA -0.130 nan 4.420 nan 0.000 0.218 77 P C 1.478 178.817 177.300 0.065 0.000 1.148 77 P CA 0.564 63.684 63.100 0.033 0.000 0.822 77 P CB 0.339 32.066 31.700 0.046 0.000 0.784 78 L N -0.499 120.764 121.223 0.066 0.000 2.156 78 L HA -0.070 4.270 4.340 -0.001 0.000 0.208 78 L C 2.179 179.091 176.870 0.069 0.000 1.095 78 L CA 1.723 56.606 54.840 0.071 0.000 0.770 78 L CB -1.674 40.427 42.059 0.069 0.000 0.914 78 L HN 0.082 nan 8.230 nan 0.000 0.439 79 E N 0.104 120.345 120.200 0.067 0.000 2.152 79 E HA -0.122 4.227 4.350 -0.001 0.000 0.192 79 E C 2.286 178.960 176.600 0.122 0.000 0.983 79 E CA 0.518 56.965 56.400 0.079 0.000 0.818 79 E CB 0.006 29.748 29.700 0.070 0.000 0.758 79 E HN 0.472 nan 8.360 nan 0.000 0.467 80 R N 0.402 120.990 120.500 0.146 0.000 2.081 80 R HA -0.103 4.236 4.340 -0.001 0.000 0.235 80 R C 2.482 178.903 176.300 0.202 0.000 1.131 80 R CA 0.810 57.069 56.100 0.264 0.000 0.960 80 R CB -0.454 29.967 30.300 0.202 0.000 0.856 80 R HN 0.076 nan 8.270 nan 0.000 0.436 81 L N 1.346 122.647 121.223 0.130 0.000 2.046 81 L HA -0.156 4.184 4.340 -0.001 0.000 0.208 81 L C 2.202 179.114 176.870 0.070 0.000 1.077 81 L CA 1.707 56.604 54.840 0.094 0.000 0.747 81 L CB -0.278 41.824 42.059 0.071 0.000 0.896 81 L HN -0.030 nan 8.230 nan 0.000 0.432 82 R N -0.661 119.878 120.500 0.065 0.000 2.091 82 R HA -0.128 4.211 4.340 -0.001 0.000 0.238 82 R C 2.274 178.598 176.300 0.041 0.000 1.136 82 R CA 1.426 57.554 56.100 0.047 0.000 0.959 82 R CB -0.664 29.663 30.300 0.044 0.000 0.856 82 R HN 0.541 nan 8.270 nan 0.000 0.437 83 A N 0.389 123.238 122.820 0.049 0.000 1.898 83 A HA -0.093 4.227 4.320 -0.001 0.000 0.216 83 A C 2.328 179.905 177.584 -0.012 0.000 1.181 83 A CA 1.213 53.255 52.037 0.009 0.000 0.620 83 A CB -0.492 18.503 19.000 -0.007 0.000 0.819 83 A HN 0.123 nan 8.150 nan 0.000 0.442 84 V N -0.256 119.667 119.914 0.016 0.000 2.287 84 V HA -0.252 3.868 4.120 -0.001 0.000 0.248 84 V C 2.602 178.730 176.094 0.056 0.000 1.053 84 V CA 2.087 64.413 62.300 0.044 0.000 1.027 84 V CB -0.727 31.150 31.823 0.090 0.000 0.646 84 V HN 0.382 nan 8.190 nan 0.000 0.447 85 V N -0.386 119.550 119.914 0.037 0.000 2.287 85 V HA -0.246 3.874 4.120 -0.001 0.000 0.248 85 V C 2.413 178.521 176.094 0.024 0.000 1.053 85 V CA 2.026 64.340 62.300 0.022 0.000 1.027 85 V CB -0.496 31.338 31.823 0.018 0.000 0.646 85 V HN 0.414 nan 8.190 nan 0.000 0.447 86 V N 0.938 120.867 119.914 0.024 0.000 2.332 86 V HA -0.278 3.842 4.120 -0.001 0.000 0.248 86 V C 2.821 178.935 176.094 0.034 0.000 1.055 86 V CA 2.618 64.932 62.300 0.023 0.000 1.038 86 V CB -1.205 30.627 31.823 0.015 0.000 0.651 86 V HN 0.856 nan 8.190 nan 0.000 0.450 87 T N -1.762 112.821 114.554 0.048 0.000 2.915 87 T HA -0.083 4.267 4.350 -0.001 0.000 0.269 87 T C 1.620 176.346 174.700 0.044 0.000 1.071 87 T CA 1.237 63.386 62.100 0.082 0.000 1.132 87 T CB -0.360 68.635 68.868 0.211 0.000 0.878 87 T HN 0.412 nan 8.240 nan 0.000 0.479 88 L N 0.301 121.523 121.223 -0.002 0.000 2.591 88 L HA 0.403 4.743 4.340 -0.001 0.000 0.228 88 L C 2.890 179.830 176.870 0.117 0.000 1.133 88 L CA 0.336 55.138 54.840 -0.063 0.000 0.880 88 L CB -0.378 41.568 42.059 -0.188 0.000 1.033 88 L HN 0.357 nan 8.230 nan 0.000 0.450 89 A N -0.350 122.518 122.820 0.080 0.000 2.067 89 A HA -0.098 4.221 4.320 -0.001 0.000 0.217 89 A C 1.115 178.744 177.584 0.076 0.000 1.156 89 A CA 0.329 52.408 52.037 0.070 0.000 0.683 89 A CB -0.175 18.845 19.000 0.034 0.000 0.808 89 A HN 0.395 nan 8.150 nan 0.000 0.455 90 E N 0.750 121.010 120.200 0.101 0.000 2.259 90 E HA 0.203 4.553 4.350 -0.001 0.000 0.281 90 E C -0.479 176.190 176.600 0.115 0.000 1.027 90 E CA -0.611 55.837 56.400 0.079 0.000 0.838 90 E CB 0.293 30.036 29.700 0.071 0.000 1.066 90 E HN 0.421 nan 8.360 nan 0.000 0.401 91 N N 2.389 121.102 118.700 0.021 0.000 2.454 91 N HA -0.033 4.706 4.740 -0.001 0.000 0.254 91 N C -0.504 174.901 175.510 -0.175 0.000 1.228 91 N CA -0.118 52.890 53.050 -0.071 0.000 0.900 91 N CB 0.949 39.376 38.487 -0.101 0.000 1.089 91 N HN 0.292 nan 8.380 nan 0.000 0.449 92 V N 2.646 122.210 119.914 -0.583 0.000 2.999 92 V HA 0.074 4.194 4.120 -0.001 0.000 0.307 92 V C 0.327 176.315 176.094 -0.176 0.000 1.084 92 V CA 0.041 61.931 62.300 -0.683 0.000 1.155 92 V CB 0.629 31.619 31.823 -1.390 0.000 0.975 92 V HN 0.900 nan 8.190 nan 0.000 0.490 93 S N 5.768 121.396 115.700 -0.120 0.000 2.632 93 S HA 0.339 4.809 4.470 -0.001 0.000 0.271 93 S C 1.014 175.525 174.600 -0.149 0.000 1.260 93 S CA 0.147 58.330 58.200 -0.030 0.000 1.010 93 S CB 1.152 64.326 63.200 -0.042 0.000 0.965 93 S HN 0.859 nan 8.310 nan 0.000 0.534 94 R N 1.084 121.464 120.500 -0.201 0.000 2.081 94 R HA -0.001 4.338 4.340 -0.001 0.000 0.235 94 R C -1.038 175.071 176.300 -0.319 0.000 1.131 94 R CA 1.462 57.255 56.100 -0.511 0.000 0.960 94 R CB -1.589 28.450 30.300 -0.434 0.000 0.856 94 R HN 0.536 nan 8.270 nan 0.000 0.436 95 P HA -0.150 nan 4.420 nan 0.000 0.216 95 P C 0.616 177.827 177.300 -0.148 0.000 1.153 95 P CA 1.348 64.356 63.100 -0.153 0.000 0.848 95 P CB -0.020 31.616 31.700 -0.106 0.000 0.787 96 E N -0.635 119.488 120.200 -0.129 0.000 2.077 96 E HA -0.184 4.165 4.350 -0.001 0.000 0.193 96 E C 1.849 178.358 176.600 -0.150 0.000 0.989 96 E CA 0.725 57.070 56.400 -0.091 0.000 0.800 96 E CB -0.604 29.072 29.700 -0.041 0.000 0.746 96 E HN -0.025 nan 8.360 nan 0.000 0.452 97 L N 0.723 121.808 121.223 -0.230 0.000 2.046 97 L HA -0.112 4.228 4.340 -0.001 0.000 0.208 97 L C 2.046 178.793 176.870 -0.206 0.000 1.077 97 L CA 1.498 56.187 54.840 -0.252 0.000 0.747 97 L CB -0.350 41.498 42.059 -0.351 0.000 0.896 97 L HN 0.249 nan 8.230 nan 0.000 0.432 98 L N -1.442 119.655 121.223 -0.210 0.000 2.083 98 L HA -0.227 4.113 4.340 -0.001 0.000 0.209 98 L C 2.457 179.262 176.870 -0.108 0.000 1.083 98 L CA 1.117 55.863 54.840 -0.156 0.000 0.752 98 L CB -0.476 41.489 42.059 -0.156 0.000 0.899 98 L HN 0.300 nan 8.230 nan 0.000 0.433 99 L N -0.763 120.389 121.223 -0.118 0.000 2.056 99 L HA -0.201 4.139 4.340 -0.001 0.000 0.207 99 L C 2.466 179.367 176.870 0.052 0.000 1.078 99 L CA 0.989 55.778 54.840 -0.084 0.000 0.749 99 L CB -0.343 41.582 42.059 -0.223 0.000 0.901 99 L HN 0.233 nan 8.230 nan 0.000 0.433 100 L N -0.436 120.735 121.223 -0.086 0.000 2.042 100 L HA -0.252 4.088 4.340 -0.001 0.000 0.210 100 L C 2.455 179.263 176.870 -0.103 0.000 1.076 100 L CA 1.400 56.116 54.840 -0.206 0.000 0.749 100 L CB -0.415 41.453 42.059 -0.319 0.000 0.893 100 L HN 0.233 nan 8.230 nan 0.000 0.432 101 I N -0.229 120.295 120.570 -0.076 0.000 2.286 101 I HA -0.284 3.885 4.170 -0.001 0.000 0.248 101 I C 1.910 178.033 176.117 0.010 0.000 1.115 101 I CA 1.373 62.646 61.300 -0.044 0.000 1.392 101 I CB -0.221 37.742 38.000 -0.060 0.000 1.065 101 I HN 0.245 nan 8.210 nan 0.000 0.418 102 D N 0.497 120.921 120.400 0.042 0.000 2.323 102 D HA 0.004 4.644 4.640 -0.001 0.000 0.209 102 D C 2.139 178.547 176.300 0.180 0.000 0.973 102 D CA 0.794 54.853 54.000 0.097 0.000 0.874 102 D CB 0.214 41.056 40.800 0.070 0.000 0.930 102 D HN 0.252 nan 8.370 nan 0.000 0.521 103 A N 1.146 124.068 122.820 0.170 0.000 1.948 103 A HA -0.120 4.199 4.320 -0.001 0.000 0.220 103 A C -0.262 177.455 177.584 0.221 0.000 1.177 103 A CA 1.136 53.267 52.037 0.156 0.000 0.636 103 A CB -1.536 17.505 19.000 0.068 0.000 0.815 103 A HN 0.252 nan 8.150 nan 0.000 0.449 104 P HA -0.093 nan 4.420 nan 0.000 0.231 104 P C 1.489 178.862 177.300 0.123 0.000 1.158 104 P CA 1.403 64.566 63.100 0.105 0.000 0.763 104 P CB -0.170 31.569 31.700 0.064 0.000 0.805 105 S N -2.533 113.296 115.700 0.215 0.000 2.474 105 S HA -0.130 4.340 4.470 -0.001 0.000 0.235 105 S C 0.571 175.276 174.600 0.175 0.000 0.997 105 S CA 0.647 58.978 58.200 0.219 0.000 0.949 105 S CB -0.886 62.499 63.200 0.308 0.000 0.766 105 S HN 0.277 nan 8.310 nan 0.000 0.517 106 H N -0.481 118.573 119.070 -0.026 0.000 3.086 106 H HA 0.382 4.937 4.556 -0.001 0.000 0.353 106 H C -2.760 172.413 175.328 -0.258 0.000 1.134 106 H CA -1.253 54.628 56.048 -0.278 0.000 1.248 106 H CB 1.649 31.006 29.762 -0.676 0.000 1.878 106 H HN -0.230 nan 8.280 nan 0.000 0.527 107 P HA -0.143 nan 4.420 nan 0.000 0.219 107 P C 0.669 177.982 177.300 0.021 0.000 1.146 107 P CA 1.250 64.259 63.100 -0.152 0.000 0.808 107 P CB 0.354 31.928 31.700 -0.209 0.000 0.779 108 D N -1.487 119.036 120.400 0.205 0.000 2.144 108 D HA -0.129 4.511 4.640 -0.001 0.000 0.199 108 D C 1.633 177.998 176.300 0.109 0.000 0.984 108 D CA 1.096 55.175 54.000 0.133 0.000 0.834 108 D CB -0.665 40.203 40.800 0.114 0.000 0.955 108 D HN 0.157 nan 8.370 nan 0.000 0.465 109 F N 0.694 120.675 119.950 0.051 0.000 2.163 109 F HA 0.028 4.555 4.527 0.000 0.000 0.297 109 F C 2.441 178.222 175.800 -0.031 0.000 1.094 109 F CA 0.187 58.065 58.000 -0.204 0.000 1.290 109 F CB -1.209 37.503 39.000 -0.481 0.000 1.017 109 F HN -0.064 nan 8.300 nan 0.000 0.483 110 L N -0.052 121.295 121.223 0.207 0.000 2.046 110 L HA -0.257 4.082 4.340 -0.001 0.000 0.208 110 L C 2.286 179.277 176.870 0.202 0.000 1.077 110 L CA 1.746 56.711 54.840 0.209 0.000 0.747 110 L CB -0.793 41.338 42.059 0.120 0.000 0.896 110 L HN 0.183 nan 8.230 nan 0.000 0.432 111 N N 0.207 118.987 118.700 0.133 0.000 2.223 111 N HA -0.177 4.563 4.740 -0.001 0.000 0.185 111 N C 1.753 177.308 175.510 0.075 0.000 1.016 111 N CA 1.324 54.430 53.050 0.094 0.000 0.863 111 N CB -0.020 38.514 38.487 0.078 0.000 0.983 111 N HN 0.297 nan 8.380 nan 0.000 0.429 112 A N -0.888 121.976 122.820 0.073 0.000 1.972 112 A HA -0.097 4.223 4.320 -0.001 0.000 0.219 112 A C 1.605 179.092 177.584 -0.162 0.000 1.169 112 A CA 1.165 53.170 52.037 -0.053 0.000 0.635 112 A CB -0.959 17.992 19.000 -0.082 0.000 0.810 112 A HN 0.593 nan 8.150 nan 0.000 0.446 113 W N -0.781 120.570 121.300 0.085 0.000 3.077 113 W HA 0.159 4.818 4.660 -0.001 0.000 0.266 113 W C 2.229 178.754 176.519 0.010 0.000 1.300 113 W CA -0.093 57.313 57.345 0.101 0.000 1.586 113 W CB 0.173 29.708 29.460 0.125 0.000 1.103 113 W HN 0.129 nan 8.180 nan 0.000 0.652 114 R N -0.019 120.531 120.500 0.084 0.000 2.083 114 R HA -0.107 4.233 4.340 -0.001 0.000 0.237 114 R C 1.807 177.879 176.300 -0.379 0.000 1.137 114 R CA 1.970 57.914 56.100 -0.259 0.000 0.951 114 R CB -1.468 28.722 30.300 -0.183 0.000 0.851 114 R HN 0.136 nan 8.270 nan 0.000 0.434 115 T N 1.305 115.797 114.554 -0.103 0.000 2.708 115 T HA -0.117 4.232 4.350 -0.001 0.000 0.266 115 T C 1.942 176.669 174.700 0.046 0.000 1.037 115 T CA 1.472 63.562 62.100 -0.016 0.000 1.146 115 T CB -0.420 68.462 68.868 0.024 0.000 0.865 115 T HN 0.071 nan 8.240 nan 0.000 0.435 116 V N 2.223 122.198 119.914 0.101 0.000 2.343 116 V HA -0.178 3.942 4.120 -0.001 0.000 0.247 116 V C 2.264 178.481 176.094 0.205 0.000 1.051 116 V CA 1.742 64.157 62.300 0.192 0.000 1.036 116 V CB -0.544 31.391 31.823 0.186 0.000 0.654 116 V HN 0.467 nan 8.190 nan 0.000 0.451 117 N N -0.721 118.103 118.700 0.206 0.000 2.120 117 N HA -0.171 4.569 4.740 -0.001 0.000 0.188 117 N C 1.699 177.357 175.510 0.248 0.000 1.024 117 N CA 1.716 54.910 53.050 0.240 0.000 0.852 117 N CB -0.388 38.249 38.487 0.250 0.000 1.003 117 N HN 0.597 nan 8.380 nan 0.000 0.424 118 H N 1.195 120.337 119.070 0.119 0.000 2.423 118 H HA 0.018 4.574 4.556 -0.000 0.000 0.297 118 H C 1.751 177.057 175.328 -0.036 0.000 1.075 118 H CA 0.875 56.953 56.048 0.050 0.000 1.342 118 H CB -0.032 29.753 29.762 0.040 0.000 1.395 118 H HN 0.424 nan 8.280 nan 0.000 0.530 119 Q N -1.552 118.257 119.800 0.015 0.000 2.269 119 Q HA -0.069 4.271 4.340 -0.001 0.000 0.201 119 Q C 1.155 176.835 176.000 -0.533 0.000 0.946 119 Q CA 0.793 56.402 55.803 -0.322 0.000 0.877 119 Q CB 0.251 28.686 28.738 -0.505 0.000 0.963 119 Q HN 0.519 nan 8.270 nan 0.000 0.472 120 W N -0.520 120.731 121.300 -0.080 0.000 2.835 120 W HA 0.277 4.937 4.660 0.000 0.000 0.278 120 W C 0.134 176.614 176.519 -0.064 0.000 1.075 120 W CA -0.467 56.798 57.345 -0.134 0.000 1.439 120 W CB 1.108 30.359 29.460 -0.347 0.000 0.927 120 W HN -0.153 nan 8.180 nan 0.000 0.604 121 I N 3.812 124.507 120.570 0.209 0.000 2.377 121 I HA 0.248 4.418 4.170 -0.001 0.000 0.293 121 I C -1.812 174.419 176.117 0.191 0.000 0.987 121 I CA -2.793 58.629 61.300 0.202 0.000 1.185 121 I CB 0.433 38.583 38.000 0.250 0.000 1.341 121 I HN -0.342 nan 8.210 nan 0.000 0.455 122 P HA 0.094 nan 4.420 nan 0.000 0.269 122 P C -0.823 176.643 177.300 0.275 0.000 1.209 122 P CA -0.173 63.055 63.100 0.214 0.000 0.776 122 P CB 0.671 32.517 31.700 0.243 0.000 0.876 123 D N 0.288 120.792 120.400 0.172 0.000 2.433 123 D HA 0.227 4.867 4.640 -0.001 0.000 0.255 123 D C 0.643 176.966 176.300 0.038 0.000 1.226 123 D CA -0.471 53.598 54.000 0.116 0.000 1.015 123 D CB -0.225 40.598 40.800 0.038 0.000 1.091 123 D HN 0.349 nan 8.370 nan 0.000 0.527 124 T N -4.022 110.481 114.554 -0.085 0.000 3.266 124 T HA 0.161 4.510 4.350 -0.001 0.000 0.278 124 T C -0.362 174.256 174.700 -0.137 0.000 1.010 124 T CA -0.779 61.169 62.100 -0.253 0.000 0.909 124 T CB -0.560 68.051 68.868 -0.427 0.000 1.122 124 T HN 0.198 nan 8.240 nan 0.000 0.536 125 D N 3.708 124.068 120.400 -0.067 0.000 2.472 125 D HA 0.075 4.714 4.640 -0.001 0.000 0.248 125 D C 0.408 176.683 176.300 -0.041 0.000 1.174 125 D CA 0.765 54.738 54.000 -0.046 0.000 0.883 125 D CB 0.301 41.084 40.800 -0.028 0.000 1.149 125 D HN 0.346 nan 8.370 nan 0.000 0.488 126 D N 1.201 121.577 120.400 -0.040 0.000 2.837 126 D HA -0.244 4.396 4.640 -0.001 0.000 0.230 126 D C 1.475 177.756 176.300 -0.032 0.000 1.152 126 D CA 0.216 54.198 54.000 -0.029 0.000 0.736 126 D CB -1.128 39.663 40.800 -0.016 0.000 1.084 126 D HN 0.477 nan 8.370 nan 0.000 0.429 127 L N 0.301 121.487 121.223 -0.062 0.000 2.043 127 L HA -0.254 4.086 4.340 -0.001 0.000 0.212 127 L C 2.065 178.913 176.870 -0.038 0.000 1.075 127 L CA 1.940 56.738 54.840 -0.071 0.000 0.752 127 L CB -0.015 41.951 42.059 -0.155 0.000 0.891 127 L HN -0.027 nan 8.230 nan 0.000 0.432 128 E N -0.124 120.055 120.200 -0.034 0.000 2.338 128 E HA -0.149 4.200 4.350 -0.001 0.000 0.197 128 E C 0.908 177.504 176.600 -0.007 0.000 1.007 128 E CA 1.279 57.668 56.400 -0.018 0.000 0.849 128 E CB -0.115 29.575 29.700 -0.017 0.000 0.774 128 E HN 0.639 nan 8.360 nan 0.000 0.506 129 N N -0.031 118.666 118.700 -0.006 0.000 2.200 129 N HA 0.043 4.782 4.740 -0.001 0.000 0.224 129 N C -0.819 174.698 175.510 0.011 0.000 1.179 129 N CA -0.043 53.008 53.050 0.002 0.000 0.877 129 N CB 0.908 39.394 38.487 -0.001 0.000 1.072 129 N HN -0.093 nan 8.380 nan 0.000 0.519 130 D N 0.379 120.790 120.400 0.017 0.000 2.421 130 D HA 0.307 4.947 4.640 -0.001 0.000 0.254 130 D C 0.530 176.862 176.300 0.054 0.000 1.238 130 D CA -0.404 53.619 54.000 0.039 0.000 0.919 130 D CB 1.289 42.114 40.800 0.042 0.000 1.152 130 D HN 0.093 nan 8.370 nan 0.000 0.552 131 A N 3.674 126.530 122.820 0.060 0.000 1.940 131 A HA -0.233 4.087 4.320 -0.001 0.000 0.219 131 A C 1.935 179.565 177.584 0.076 0.000 1.176 131 A CA 1.286 53.358 52.037 0.058 0.000 0.631 131 A CB -0.634 18.398 19.000 0.054 0.000 0.814 131 A HN 0.789 nan 8.150 nan 0.000 0.446 132 H N -0.265 118.820 119.070 0.025 0.000 2.357 132 H HA -0.109 4.447 4.556 -0.000 0.000 0.301 132 H C 2.086 177.442 175.328 0.047 0.000 1.082 132 H CA 2.024 58.092 56.048 0.032 0.000 1.342 132 H CB 0.039 29.817 29.762 0.025 0.000 1.389 132 H HN 0.407 nan 8.280 nan 0.000 0.511 133 K N 1.121 121.605 120.400 0.140 0.000 2.097 133 K HA -0.083 4.236 4.320 -0.001 0.000 0.206 133 K C 2.468 179.112 176.600 0.072 0.000 1.049 133 K CA 1.134 57.484 56.287 0.106 0.000 0.933 133 K CB -0.098 32.450 32.500 0.080 0.000 0.717 133 K HN 0.236 nan 8.250 nan 0.000 0.442 134 R N -0.471 120.058 120.500 0.049 0.000 2.092 134 R HA -0.005 4.334 4.340 -0.001 0.000 0.231 134 R C 2.275 178.606 176.300 0.051 0.000 1.119 134 R CA 1.079 57.217 56.100 0.063 0.000 0.970 134 R CB -0.368 29.956 30.300 0.040 0.000 0.864 134 R HN 0.251 nan 8.270 nan 0.000 0.440 135 A N 0.713 123.520 122.820 -0.022 0.000 1.898 135 A HA -0.092 4.228 4.320 -0.001 0.000 0.216 135 A C 2.330 179.873 177.584 -0.068 0.000 1.181 135 A CA 1.185 53.184 52.037 -0.063 0.000 0.620 135 A CB -0.418 18.500 19.000 -0.138 0.000 0.819 135 A HN 0.099 nan 8.150 nan 0.000 0.442 136 V N -1.849 118.006 119.914 -0.097 0.000 2.358 136 V HA -0.231 3.889 4.120 -0.001 0.000 0.246 136 V C 2.319 178.441 176.094 0.047 0.000 1.047 136 V CA 1.887 64.165 62.300 -0.038 0.000 1.035 136 V CB -0.866 30.952 31.823 -0.008 0.000 0.658 136 V HN 0.666 nan 8.190 nan 0.000 0.452 137 Y N -0.292 119.999 120.300 -0.016 0.000 2.352 137 Y HA -0.145 4.404 4.550 -0.000 0.000 0.292 137 Y C 2.119 178.026 175.900 0.012 0.000 1.136 137 Y CA 1.203 59.310 58.100 0.011 0.000 1.227 137 Y CB -0.025 38.446 38.460 0.018 0.000 0.991 137 Y HN 0.217 nan 8.280 nan 0.000 0.545 138 L N -1.014 120.257 121.223 0.080 0.000 2.046 138 L HA -0.153 4.187 4.340 -0.001 0.000 0.208 138 L C 2.178 179.036 176.870 -0.020 0.000 1.077 138 L CA 1.540 56.400 54.840 0.034 0.000 0.747 138 L CB -0.963 41.116 42.059 0.032 0.000 0.896 138 L HN 0.031 nan 8.230 nan 0.000 0.432 139 V N -0.426 119.469 119.914 -0.031 0.000 2.295 139 V HA -0.321 3.799 4.120 -0.001 0.000 0.246 139 V C 2.632 178.681 176.094 -0.074 0.000 1.049 139 V CA 1.885 64.162 62.300 -0.038 0.000 1.024 139 V CB -0.655 31.151 31.823 -0.028 0.000 0.648 139 V HN 0.582 nan 8.190 nan 0.000 0.447 140 Q N 0.078 119.788 119.800 -0.149 0.000 2.096 140 Q HA -0.181 4.159 4.340 -0.001 0.000 0.204 140 Q C 2.016 177.890 176.000 -0.211 0.000 0.982 140 Q CA 1.978 57.643 55.803 -0.231 0.000 0.850 140 Q CB -0.489 27.955 28.738 -0.489 0.000 0.901 140 Q HN 0.627 nan 8.270 nan 0.000 0.422 141 L N -0.457 120.638 121.223 -0.213 0.000 2.046 141 L HA -0.142 4.197 4.340 -0.001 0.000 0.208 141 L C 2.398 179.252 176.870 -0.027 0.000 1.077 141 L CA 1.046 55.827 54.840 -0.099 0.000 0.747 141 L CB -0.775 41.266 42.059 -0.029 0.000 0.896 141 L HN 0.318 nan 8.230 nan 0.000 0.432 142 A N 0.046 122.855 122.820 -0.018 0.000 1.902 142 A HA -0.144 4.175 4.320 -0.001 0.000 0.217 142 A C 2.537 180.133 177.584 0.021 0.000 1.181 142 A CA 1.658 53.703 52.037 0.013 0.000 0.623 142 A CB -0.646 18.359 19.000 0.009 0.000 0.818 142 A HN 0.396 nan 8.150 nan 0.000 0.443 143 A N 0.114 122.934 122.820 -0.001 0.000 1.902 143 A HA -0.180 4.140 4.320 -0.001 0.000 0.217 143 A C 1.749 179.356 177.584 0.038 0.000 1.181 143 A CA 1.858 53.901 52.037 0.010 0.000 0.623 143 A CB -0.580 18.410 19.000 -0.017 0.000 0.818 143 A HN 0.456 nan 8.150 nan 0.000 0.443 144 D N -0.209 120.201 120.400 0.017 0.000 2.144 144 D HA -0.092 4.547 4.640 -0.001 0.000 0.199 144 D C 2.053 178.440 176.300 0.146 0.000 0.984 144 D CA 1.457 55.501 54.000 0.074 0.000 0.834 144 D CB -0.719 40.094 40.800 0.023 0.000 0.955 144 D HN 0.446 nan 8.370 nan 0.000 0.465 145 G N 0.722 109.584 108.800 0.104 0.000 2.422 145 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.218 145 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.218 145 G C 1.587 176.593 174.900 0.176 0.000 1.146 145 G CA 0.311 45.488 45.100 0.128 0.000 0.769 145 G HN 0.204 nan 8.290 nan 0.000 0.547 146 L N -0.337 120.977 121.223 0.151 0.000 2.056 146 L HA 0.140 4.480 4.340 -0.001 0.000 0.207 146 L C 2.400 179.386 176.870 0.193 0.000 1.078 146 L CA 1.276 56.201 54.840 0.142 0.000 0.749 146 L CB -0.720 41.389 42.059 0.084 0.000 0.901 146 L HN 0.227 nan 8.230 nan 0.000 0.433 147 F N -0.207 119.754 119.950 0.018 0.000 2.171 147 F HA -0.155 4.372 4.527 0.001 0.000 0.300 147 F C 2.082 177.896 175.800 0.024 0.000 1.090 147 F CA 1.798 59.794 58.000 -0.006 0.000 1.293 147 F CB -0.258 38.711 39.000 -0.052 0.000 1.013 147 F HN 0.036 nan 8.300 nan 0.000 0.486 148 V N -2.620 117.330 119.914 0.062 0.000 3.621 148 V HA 0.044 4.164 4.120 -0.001 0.000 0.285 148 V C 2.355 178.456 176.094 0.011 0.000 1.346 148 V CA 0.778 63.052 62.300 -0.043 0.000 1.104 148 V CB -0.973 30.845 31.823 -0.008 0.000 0.913 148 V HN 0.443 nan 8.190 nan 0.000 0.432 149 H N 2.513 121.579 119.070 -0.007 0.000 2.292 149 H HA -0.237 4.318 4.556 -0.001 0.000 0.292 149 H C 1.513 176.829 175.328 -0.020 0.000 1.100 149 H CA 2.742 58.824 56.048 0.057 0.000 1.238 149 H CB -0.220 29.579 29.762 0.061 0.000 1.355 149 H HN 0.482 nan 8.280 nan 0.000 0.484 150 D N -0.529 119.859 120.400 -0.020 0.000 2.371 150 D HA -0.095 4.544 4.640 -0.001 0.000 0.221 150 D C 0.949 176.925 176.300 -0.541 0.000 0.986 150 D CA 0.599 54.453 54.000 -0.244 0.000 0.899 150 D CB -0.267 40.313 40.800 -0.366 0.000 0.902 150 D HN 0.507 nan 8.370 nan 0.000 0.530 151 Y N -0.235 119.995 120.300 -0.116 0.000 2.481 151 Y HA 0.259 4.808 4.550 -0.002 0.000 0.247 151 Y C 1.802 177.595 175.900 -0.177 0.000 1.151 151 Y CA -0.299 57.717 58.100 -0.140 0.000 1.238 151 Y CB 0.146 38.515 38.460 -0.151 0.000 1.179 151 Y HN 0.003 nan 8.280 nan 0.000 0.524 152 I N -4.205 116.263 120.570 -0.170 0.000 4.327 152 I HA 0.342 4.512 4.170 -0.001 0.000 0.331 152 I C 0.040 175.853 176.117 -0.506 0.000 1.348 152 I CA 0.041 61.159 61.300 -0.302 0.000 1.152 152 I CB 0.473 38.264 38.000 -0.348 0.000 1.151 152 I HN -0.140 nan 8.210 nan 0.000 0.410 153 H N 2.273 121.180 119.070 -0.271 0.000 2.731 153 H HA 0.282 4.837 4.556 -0.001 0.000 0.368 153 H C 0.179 175.391 175.328 -0.193 0.000 1.168 153 H CA -0.157 55.721 56.048 -0.284 0.000 1.181 153 H CB 2.051 31.489 29.762 -0.540 0.000 1.743 153 H HN 0.156 nan 8.280 nan 0.000 0.547 154 D N 0.058 120.474 120.400 0.026 0.000 2.194 154 D HA -0.117 4.523 4.640 -0.001 0.000 0.204 154 D C 0.035 176.333 176.300 -0.005 0.000 0.964 154 D CA 0.389 54.385 54.000 -0.005 0.000 0.846 154 D CB 0.176 40.976 40.800 0.001 0.000 0.962 154 D HN 0.600 nan 8.370 nan 0.000 0.490 155 D N 1.269 121.684 120.400 0.026 0.000 2.210 155 D HA 0.165 4.805 4.640 -0.001 0.000 0.249 155 D C 0.074 176.438 176.300 0.107 0.000 1.062 155 D CA -0.749 53.279 54.000 0.045 0.000 0.891 155 D CB 2.504 43.333 40.800 0.048 0.000 1.186 155 D HN -0.177 nan 8.370 nan 0.000 0.432 156 V N 1.993 121.929 119.914 0.037 0.000 2.530 156 V HA 0.046 4.166 4.120 -0.001 0.000 0.282 156 V C 0.410 176.494 176.094 -0.017 0.000 1.048 156 V CA -0.783 61.529 62.300 0.019 0.000 0.997 156 V CB 0.966 32.762 31.823 -0.046 0.000 0.987 156 V HN 0.458 nan 8.190 nan 0.000 0.477 157 L N 6.272 127.424 121.223 -0.119 0.000 2.281 157 L HA 0.380 4.720 4.340 -0.001 0.000 0.285 157 L C 0.837 177.610 176.870 -0.162 0.000 1.074 157 L CA 0.588 55.263 54.840 -0.275 0.000 0.817 157 L CB 1.234 42.893 42.059 -0.666 0.000 1.168 157 L HN 0.881 nan 8.230 nan 0.000 0.434 158 S N 3.760 119.389 115.700 -0.118 0.000 2.580 158 S HA 0.056 4.526 4.470 -0.001 0.000 0.266 158 S C 1.196 175.750 174.600 -0.078 0.000 1.354 158 S CA 0.221 58.372 58.200 -0.082 0.000 1.008 158 S CB 0.470 63.632 63.200 -0.064 0.000 0.898 158 S HN 0.810 nan 8.310 nan 0.000 0.555 159 K N 0.956 121.322 120.400 -0.056 0.000 2.063 159 K HA -0.163 4.157 4.320 -0.001 0.000 0.208 159 K C 2.320 178.894 176.600 -0.043 0.000 1.048 159 K CA 1.841 58.101 56.287 -0.045 0.000 0.928 159 K CB -0.658 31.823 32.500 -0.032 0.000 0.713 159 K HN 0.832 nan 8.250 nan 0.000 0.442 160 S N 0.439 116.114 115.700 -0.042 0.000 2.383 160 S HA -0.120 4.349 4.470 -0.001 0.000 0.227 160 S C 1.746 176.319 174.600 -0.045 0.000 1.026 160 S CA 1.042 59.220 58.200 -0.037 0.000 0.981 160 S CB -0.158 63.022 63.200 -0.032 0.000 0.818 160 S HN 0.319 nan 8.310 nan 0.000 0.472 161 K N 0.985 121.348 120.400 -0.061 0.000 2.103 161 K HA 0.113 4.432 4.320 -0.001 0.000 0.204 161 K C 2.598 179.150 176.600 -0.080 0.000 1.052 161 K CA 0.896 57.139 56.287 -0.074 0.000 0.945 161 K CB -0.142 32.299 32.500 -0.098 0.000 0.722 161 K HN 0.321 nan 8.250 nan 0.000 0.443 162 R N 0.674 121.123 120.500 -0.085 0.000 2.096 162 R HA -0.161 4.178 4.340 -0.001 0.000 0.235 162 R C 2.420 178.695 176.300 -0.041 0.000 1.127 162 R CA 1.370 57.427 56.100 -0.071 0.000 0.968 162 R CB -0.139 30.123 30.300 -0.063 0.000 0.861 162 R HN 0.108 nan 8.270 nan 0.000 0.440 163 Q N 0.803 120.583 119.800 -0.034 0.000 2.050 163 Q HA -0.107 4.232 4.340 -0.001 0.000 0.202 163 Q C 1.919 177.907 176.000 -0.020 0.000 0.980 163 Q CA 2.147 57.937 55.803 -0.022 0.000 0.840 163 Q CB -0.293 28.433 28.738 -0.020 0.000 0.898 163 Q HN 0.326 nan 8.270 nan 0.000 0.424 164 A N -0.110 122.694 122.820 -0.026 0.000 1.902 164 A HA -0.162 4.157 4.320 -0.001 0.000 0.217 164 A C 1.976 179.547 177.584 -0.021 0.000 1.181 164 A CA 1.849 53.873 52.037 -0.023 0.000 0.623 164 A CB -0.507 18.477 19.000 -0.027 0.000 0.818 164 A HN 0.429 nan 8.150 nan 0.000 0.443 165 M N -0.929 118.654 119.600 -0.029 0.000 2.229 165 M HA -0.042 4.438 4.480 -0.001 0.000 0.264 165 M C 2.106 178.399 176.300 -0.011 0.000 1.063 165 M CA 0.997 56.283 55.300 -0.023 0.000 1.114 165 M CB -1.415 31.165 32.600 -0.034 0.000 1.387 165 M HN 0.480 nan 8.290 nan 0.000 0.420 166 L N 1.010 122.227 121.223 -0.010 0.000 2.012 166 L HA -0.164 4.175 4.340 -0.001 0.000 0.210 166 L C 2.014 178.884 176.870 0.000 0.000 1.073 166 L CA 2.001 56.840 54.840 -0.001 0.000 0.748 166 L CB -0.823 41.236 42.059 0.000 0.000 0.891 166 L HN 0.327 nan 8.230 nan 0.000 0.431 167 E N -1.065 119.134 120.200 -0.003 0.000 2.110 167 E HA -0.185 4.164 4.350 -0.001 0.000 0.193 167 E C 1.924 178.524 176.600 -0.000 0.000 0.988 167 E CA 1.697 58.097 56.400 -0.001 0.000 0.804 167 E CB -0.214 29.485 29.700 -0.003 0.000 0.745 167 E HN 0.573 nan 8.360 nan 0.000 0.458 168 T N 1.109 115.662 114.554 -0.003 0.000 2.777 168 T HA -0.093 4.257 4.350 -0.001 0.000 0.266 168 T C 1.949 176.650 174.700 0.001 0.000 1.040 168 T CA 0.819 62.918 62.100 -0.002 0.000 1.141 168 T CB -0.126 68.740 68.868 -0.004 0.000 0.868 168 T HN 0.109 nan 8.240 nan 0.000 0.444 169 I N 0.741 121.312 120.570 0.001 0.000 2.252 169 I HA -0.103 4.067 4.170 -0.001 0.000 0.245 169 I C 2.179 178.298 176.117 0.003 0.000 1.102 169 I CA 1.083 62.384 61.300 0.003 0.000 1.385 169 I CB -0.384 37.618 38.000 0.004 0.000 1.064 169 I HN 0.187 nan 8.210 nan 0.000 0.414 170 L N 0.330 121.557 121.223 0.006 0.000 2.131 170 L HA -0.202 4.138 4.340 -0.001 0.000 0.210 170 L C 2.360 179.235 176.870 0.008 0.000 1.092 170 L CA 1.365 56.210 54.840 0.009 0.000 0.759 170 L CB -0.566 41.500 42.059 0.011 0.000 0.903 170 L HN 0.269 nan 8.230 nan 0.000 0.435 171 E N -0.135 120.069 120.200 0.006 0.000 2.204 171 E HA -0.231 4.118 4.350 -0.001 0.000 0.195 171 E C 1.976 178.579 176.600 0.005 0.000 0.990 171 E CA 0.727 57.131 56.400 0.006 0.000 0.821 171 E CB -0.043 29.660 29.700 0.005 0.000 0.750 171 E HN 0.259 nan 8.360 nan 0.000 0.477 172 L N 0.984 122.209 121.223 0.003 0.000 2.395 172 L HA 0.063 4.402 4.340 -0.001 0.000 0.218 172 L C 0.585 177.451 176.870 -0.006 0.000 1.130 172 L CA 0.662 55.501 54.840 -0.001 0.000 0.826 172 L CB 0.060 42.117 42.059 -0.002 0.000 0.941 172 L HN -0.021 nan 8.230 nan 0.000 0.451 173 I N 1.751 122.320 120.570 -0.002 0.000 2.618 173 I HA 0.050 4.220 4.170 -0.001 0.000 0.284 173 I C -1.674 174.443 176.117 0.000 0.000 1.146 173 I CA -1.567 59.730 61.300 -0.005 0.000 1.425 173 I CB 0.055 38.061 38.000 0.011 0.000 1.383 173 I HN 0.048 nan 8.210 nan 0.000 0.562 174 P HA 0.076 nan 4.420 nan 0.000 0.263 174 P C -0.840 176.493 177.300 0.054 0.000 1.195 174 P CA 0.484 63.594 63.100 0.017 0.000 0.762 174 P CB 0.608 32.305 31.700 -0.005 0.000 0.799 175 S N 0.000 115.729 115.700 0.048 0.000 2.498 175 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 175 S CA 0.000 58.227 58.200 0.046 0.000 1.107 175 S CB 0.000 63.220 63.200 0.034 0.000 0.593 175 S HN 0.000 nan 8.310 nan 0.000 0.517