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 2jdf_1_A DATA FIRST_RESID 1 DATA SEQUENCE GKITFYEDRA FQGRSYECTT DCPNLQPYFS RCNSIRVESG CWMIYERPNY DATA SEQUENCE QGHQYFLRRG EYPDYQQWMG LSDSIRSCCL IPPHSGAYRM KIYDRDELRG DATA SEQUENCE QMSELTDDCL SVQDRFHLTE IHSLNVLEGS WILYEMPNYR GRQYLLRPGE DATA SEQUENCE YRRFLDWGAP NAKVGSLRRV MDLXYLE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 175.138 174.900 0.396 0.000 0.946 1 G CA 0.000 45.203 45.100 0.172 0.000 0.502 2 K N 0.183 120.877 120.400 0.490 0.000 2.565 2 K HA 0.654 4.973 4.320 -0.002 0.000 0.251 2 K C -1.899 174.663 176.600 -0.064 0.000 0.956 2 K CA -0.779 55.643 56.287 0.225 0.000 0.809 2 K CB 2.199 34.738 32.500 0.065 0.000 1.267 2 K HN 0.643 nan 8.250 nan 0.000 0.438 3 I N 2.398 122.668 120.570 -0.500 0.000 2.686 3 I HA 0.474 4.643 4.170 -0.002 0.000 0.295 3 I C -1.480 174.154 176.117 -0.805 0.000 1.114 3 I CA -0.384 60.374 61.300 -0.903 0.000 1.038 3 I CB 2.575 39.472 38.000 -1.837 0.000 1.238 3 I HN 0.619 nan 8.210 nan 0.000 0.420 4 T N 6.803 120.919 114.554 -0.730 0.000 2.841 4 T HA 0.524 4.873 4.350 -0.002 0.000 0.285 4 T C -0.880 173.398 174.700 -0.703 0.000 0.991 4 T CA -0.186 61.540 62.100 -0.623 0.000 0.966 4 T CB 0.709 69.344 68.868 -0.389 0.000 0.962 4 T HN 0.223 nan 8.240 nan 0.000 0.438 5 F N 2.409 122.095 119.950 -0.441 0.000 2.404 5 F HA 0.594 5.119 4.527 -0.002 0.000 0.339 5 F C -0.265 175.159 175.800 -0.627 0.000 1.105 5 F CA -0.924 56.790 58.000 -0.478 0.000 1.087 5 F CB 0.876 39.425 39.000 -0.752 0.000 1.143 5 F HN 0.475 nan 8.300 nan 0.000 0.491 6 Y N 0.994 121.281 120.300 -0.021 0.000 2.409 6 Y HA 0.275 4.824 4.550 -0.002 0.000 0.343 6 Y C 1.089 176.979 175.900 -0.016 0.000 0.973 6 Y CA -0.980 57.126 58.100 0.010 0.000 1.064 6 Y CB 1.456 39.983 38.460 0.112 0.000 1.207 6 Y HN 0.636 nan 8.280 nan 0.000 0.452 7 E N 0.996 121.269 120.200 0.123 0.000 2.153 7 E HA -0.106 4.243 4.350 -0.002 0.000 0.194 7 E C -0.462 176.220 176.600 0.137 0.000 0.988 7 E CA 1.078 57.548 56.400 0.117 0.000 0.811 7 E CB 0.252 30.029 29.700 0.129 0.000 0.746 7 E HN 0.639 nan 8.360 nan 0.000 0.466 8 D N -0.116 120.367 120.400 0.138 0.000 2.392 8 D HA 0.144 4.782 4.640 -0.002 0.000 0.246 8 D C 0.094 176.406 176.300 0.021 0.000 1.013 8 D CA -0.559 53.487 54.000 0.077 0.000 0.993 8 D CB 1.134 41.966 40.800 0.053 0.000 1.219 8 D HN 0.025 nan 8.370 nan 0.000 0.538 9 R N -0.396 120.071 120.500 -0.055 0.000 2.774 9 R HA 0.426 4.765 4.340 -0.002 0.000 0.269 9 R C 0.279 176.393 176.300 -0.309 0.000 1.068 9 R CA -0.034 55.960 56.100 -0.178 0.000 1.180 9 R CB 0.157 30.346 30.300 -0.186 0.000 1.077 9 R HN 0.433 nan 8.270 nan 0.000 0.513 10 A N 0.986 123.460 122.820 -0.577 0.000 2.832 10 A HA -0.180 4.139 4.320 -0.002 0.000 0.280 10 A C 0.170 177.260 177.584 -0.824 0.000 1.464 10 A CA 0.914 52.459 52.037 -0.820 0.000 0.804 10 A CB -2.162 16.611 19.000 -0.379 0.000 1.020 10 A HN 1.014 nan 8.150 nan 0.000 0.563 11 F N -3.568 116.173 119.950 -0.349 0.000 3.071 11 F HA -0.215 4.310 4.527 -0.002 0.000 0.295 11 F C 0.532 176.080 175.800 -0.421 0.000 0.919 11 F CA 1.657 59.144 58.000 -0.855 0.000 1.050 11 F CB -2.478 35.957 39.000 -0.942 0.000 1.040 11 F HN 0.736 nan 8.300 nan 0.000 0.692 12 Q N -0.206 119.566 119.800 -0.047 0.000 2.241 12 Q HA 0.719 5.058 4.340 -0.002 0.000 0.262 12 Q C 0.897 177.007 176.000 0.183 0.000 1.014 12 Q CA -0.423 55.425 55.803 0.076 0.000 0.885 12 Q CB 2.183 30.928 28.738 0.011 0.000 1.311 12 Q HN 0.582 nan 8.270 nan 0.000 0.461 13 G N 0.707 109.600 108.800 0.156 0.000 2.741 13 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.222 13 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.222 13 G C -0.893 174.114 174.900 0.178 0.000 1.364 13 G CA -0.767 44.422 45.100 0.149 0.000 0.866 13 G HN 0.565 nan 8.290 nan 0.000 0.555 14 R N 0.243 120.826 120.500 0.139 0.000 2.623 14 R HA 0.458 4.797 4.340 -0.002 0.000 0.271 14 R C 0.869 177.222 176.300 0.089 0.000 1.043 14 R CA 0.824 56.998 56.100 0.124 0.000 1.083 14 R CB 0.579 30.958 30.300 0.131 0.000 0.974 14 R HN 0.997 nan 8.270 nan 0.000 0.436 15 S N 1.476 117.195 115.700 0.031 0.000 2.667 15 S HA 0.546 5.015 4.470 -0.002 0.000 0.292 15 S C -1.523 173.110 174.600 0.055 0.000 1.126 15 S CA -0.883 57.225 58.200 -0.153 0.000 0.881 15 S CB 1.800 64.680 63.200 -0.533 0.000 1.132 15 S HN 0.601 nan 8.310 nan 0.000 0.492 16 Y N 0.343 120.570 120.300 -0.121 0.000 2.441 16 Y HA 0.535 5.084 4.550 -0.002 0.000 0.334 16 Y C -1.004 174.897 175.900 0.001 0.000 1.061 16 Y CA -0.597 57.529 58.100 0.045 0.000 1.032 16 Y CB 1.687 40.345 38.460 0.330 0.000 1.266 16 Y HN 1.006 nan 8.280 nan 0.000 0.441 17 E N 5.358 125.172 120.200 -0.642 0.000 2.175 17 E HA 0.637 4.986 4.350 -0.002 0.000 0.278 17 E C -1.514 174.702 176.600 -0.640 0.000 0.969 17 E CA -0.486 55.598 56.400 -0.527 0.000 0.796 17 E CB 0.948 30.431 29.700 -0.361 0.000 1.104 17 E HN 0.731 nan 8.360 nan 0.000 0.395 18 C N 2.406 121.498 119.300 -0.347 0.000 2.563 18 C HA 0.482 4.941 4.460 -0.002 0.000 0.314 18 C C 0.824 175.835 174.990 0.035 0.000 1.199 18 C CA -0.405 58.539 59.018 -0.124 0.000 1.564 18 C CB 1.417 29.227 27.740 0.116 0.000 2.173 18 C HN 0.919 nan 8.230 nan 0.000 0.485 19 T N -2.097 112.573 114.554 0.193 0.000 3.170 19 T HA 0.315 4.664 4.350 -0.002 0.000 0.288 19 T C 0.056 174.952 174.700 0.328 0.000 0.992 19 T CA -0.046 62.236 62.100 0.303 0.000 0.909 19 T CB 0.250 69.194 68.868 0.127 0.000 1.133 19 T HN 0.713 nan 8.240 nan 0.000 0.530 20 T N 0.395 115.188 114.554 0.399 0.000 2.711 20 T HA 0.419 4.768 4.350 -0.002 0.000 0.302 20 T C -1.717 173.206 174.700 0.371 0.000 1.373 20 T CA -0.509 61.747 62.100 0.260 0.000 1.000 20 T CB 1.504 70.469 68.868 0.162 0.000 1.483 20 T HN 0.044 nan 8.240 nan 0.000 0.499 21 D N 0.697 121.250 120.400 0.254 0.000 2.400 21 D HA 0.354 4.993 4.640 -0.002 0.000 0.238 21 D C -0.322 176.199 176.300 0.369 0.000 1.157 21 D CA 0.299 54.496 54.000 0.329 0.000 0.889 21 D CB 0.616 41.548 40.800 0.220 0.000 1.199 21 D HN 0.547 nan 8.370 nan 0.000 0.436 22 C N 3.579 123.142 119.300 0.439 0.000 2.789 22 C HA 0.288 4.746 4.460 -0.002 0.000 0.367 22 C C -1.986 173.122 174.990 0.197 0.000 1.062 22 C CA -1.343 57.866 59.018 0.319 0.000 1.297 22 C CB 1.257 29.200 27.740 0.338 0.000 1.794 22 C HN 0.455 nan 8.230 nan 0.000 0.474 23 P HA 0.043 nan 4.420 nan 0.000 0.237 23 P C -0.184 176.934 177.300 -0.303 0.000 1.178 23 P CA 0.946 63.810 63.100 -0.393 0.000 0.766 23 P CB 0.142 31.674 31.700 -0.280 0.000 0.876 24 N N -0.094 118.514 118.700 -0.154 0.000 2.699 24 N HA 0.166 4.904 4.740 -0.002 0.000 0.271 24 N C 0.053 175.421 175.510 -0.237 0.000 1.216 24 N CA -0.296 52.629 53.050 -0.208 0.000 0.844 24 N CB 0.311 38.671 38.487 -0.212 0.000 1.462 24 N HN -0.258 nan 8.380 nan 0.000 0.555 25 L N 2.189 123.213 121.223 -0.332 0.000 2.567 25 L HA 0.178 4.517 4.340 -0.002 0.000 0.225 25 L C 1.862 178.196 176.870 -0.894 0.000 1.119 25 L CA 0.244 54.767 54.840 -0.529 0.000 0.871 25 L CB 0.039 41.697 42.059 -0.669 0.000 1.036 25 L HN 0.562 nan 8.230 nan 0.000 0.459 26 Q N 0.582 119.984 119.800 -0.663 0.000 2.152 26 Q HA -0.210 4.129 4.340 -0.002 0.000 0.206 26 Q C -0.563 175.064 176.000 -0.622 0.000 0.985 26 Q CA 1.623 57.084 55.803 -0.570 0.000 0.863 26 Q CB -1.020 27.499 28.738 -0.365 0.000 0.904 26 Q HN 0.443 nan 8.270 nan 0.000 0.422 27 P HA -0.126 nan 4.420 nan 0.000 0.230 27 P C 0.058 176.855 177.300 -0.838 0.000 1.158 27 P CA 1.128 63.725 63.100 -0.840 0.000 0.769 27 P CB 0.065 31.167 31.700 -0.997 0.000 0.807 28 Y N -1.423 118.587 120.300 -0.483 0.000 2.535 28 Y HA 0.312 4.860 4.550 -0.002 0.000 0.266 28 Y C 0.964 176.798 175.900 -0.111 0.000 1.088 28 Y CA -0.653 57.188 58.100 -0.433 0.000 1.285 28 Y CB -0.212 37.646 38.460 -1.003 0.000 1.166 28 Y HN -0.141 nan 8.280 nan 0.000 0.525 29 F N -2.816 117.078 119.950 -0.093 0.000 2.678 29 F HA 0.530 5.056 4.527 -0.002 0.000 0.308 29 F C 0.500 176.265 175.800 -0.059 0.000 1.118 29 F CA -1.171 56.810 58.000 -0.032 0.000 0.959 29 F CB 0.922 39.941 39.000 0.030 0.000 1.305 29 F HN -0.251 nan 8.300 nan 0.000 0.443 30 S N 0.197 116.014 115.700 0.195 0.000 2.535 30 S HA 0.380 4.849 4.470 -0.002 0.000 0.214 30 S C 0.152 174.855 174.600 0.173 0.000 0.980 30 S CA 0.167 58.424 58.200 0.095 0.000 0.907 30 S CB -0.286 62.948 63.200 0.058 0.000 0.790 30 S HN 0.940 nan 8.310 nan 0.000 0.510 31 R N -1.276 119.420 120.500 0.327 0.000 2.709 31 R HA 0.676 5.014 4.340 -0.002 0.000 0.270 31 R C -2.110 174.359 176.300 0.283 0.000 1.038 31 R CA -0.905 55.359 56.100 0.272 0.000 0.872 31 R CB 0.744 31.145 30.300 0.169 0.000 1.259 31 R HN 0.136 nan 8.270 nan 0.000 0.473 32 C N 2.080 121.525 119.300 0.242 0.000 2.442 32 C HA 0.531 4.990 4.460 -0.002 0.000 0.335 32 C C -0.473 174.731 174.990 0.357 0.000 1.134 32 C CA -0.521 58.617 59.018 0.199 0.000 1.344 32 C CB 0.777 28.618 27.740 0.169 0.000 1.956 32 C HN 0.958 nan 8.230 nan 0.000 0.438 33 N N 2.095 120.979 118.700 0.307 0.000 2.184 33 N HA 0.130 4.869 4.740 -0.002 0.000 0.206 33 N C -0.182 175.466 175.510 0.230 0.000 1.151 33 N CA 0.392 53.609 53.050 0.279 0.000 0.878 33 N CB 0.884 39.460 38.487 0.149 0.000 1.014 33 N HN 0.885 nan 8.380 nan 0.000 0.512 34 S N -0.301 115.626 115.700 0.378 0.000 2.552 34 S HA 0.645 5.114 4.470 -0.002 0.000 0.272 34 S C -1.067 173.881 174.600 0.579 0.000 1.150 34 S CA -0.786 57.635 58.200 0.367 0.000 0.849 34 S CB 1.918 65.054 63.200 -0.105 0.000 1.113 34 S HN 0.001 nan 8.310 nan 0.000 0.458 35 I N 0.756 121.711 120.570 0.641 0.000 2.752 35 I HA 0.506 4.675 4.170 -0.002 0.000 0.295 35 I C -0.692 175.681 176.117 0.427 0.000 1.219 35 I CA -0.732 60.793 61.300 0.375 0.000 1.030 35 I CB 2.585 40.504 38.000 -0.135 0.000 1.259 35 I HN 0.576 nan 8.210 nan 0.000 0.423 36 R N 4.247 124.856 120.500 0.181 0.000 2.393 36 R HA 0.599 4.938 4.340 -0.002 0.000 0.315 36 R C -1.342 174.894 176.300 -0.107 0.000 0.952 36 R CA -0.733 55.376 56.100 0.014 0.000 0.842 36 R CB 2.339 32.567 30.300 -0.120 0.000 1.163 36 R HN 0.285 nan 8.270 nan 0.000 0.450 37 V N 3.625 123.522 119.914 -0.028 0.000 2.311 37 V HA 0.057 4.176 4.120 -0.002 0.000 0.275 37 V C 1.282 177.366 176.094 -0.017 0.000 1.022 37 V CA -0.144 62.105 62.300 -0.085 0.000 0.830 37 V CB 1.125 32.963 31.823 0.024 0.000 1.012 37 V HN 0.850 nan 8.190 nan 0.000 0.452 38 E N 3.798 123.972 120.200 -0.043 0.000 2.107 38 E HA -0.051 4.298 4.350 -0.002 0.000 0.191 38 E C 0.674 177.296 176.600 0.037 0.000 0.982 38 E CA 1.096 57.486 56.400 -0.017 0.000 0.809 38 E CB 0.401 30.081 29.700 -0.034 0.000 0.756 38 E HN 0.812 nan 8.360 nan 0.000 0.459 39 S N -1.877 113.889 115.700 0.109 0.000 2.565 39 S HA 0.591 5.060 4.470 -0.002 0.000 0.274 39 S C -0.168 174.581 174.600 0.249 0.000 1.144 39 S CA -0.637 57.644 58.200 0.135 0.000 0.849 39 S CB 1.387 64.639 63.200 0.087 0.000 1.103 39 S HN 0.552 nan 8.310 nan 0.000 0.455 40 G N -0.162 108.730 108.800 0.153 0.000 2.712 40 G HA2 0.056 4.015 3.960 -0.002 0.000 0.683 40 G HA3 0.056 4.015 3.960 -0.002 0.000 0.683 40 G C -0.475 174.478 174.900 0.089 0.000 1.320 40 G CA -0.502 44.639 45.100 0.068 0.000 0.847 40 G HN 1.663 nan 8.290 nan 0.000 0.553 41 C N -0.122 119.131 119.300 -0.078 0.000 2.351 41 C HA 0.848 5.307 4.460 -0.002 0.000 0.326 41 C C -0.271 174.647 174.990 -0.120 0.000 1.272 41 C CA -0.335 58.725 59.018 0.069 0.000 1.650 41 C CB 0.183 28.065 27.740 0.236 0.000 2.257 41 C HN 0.599 nan 8.230 nan 0.000 0.505 42 W N 2.510 123.868 121.300 0.096 0.000 2.950 42 W HA 0.701 5.360 4.660 -0.002 0.000 0.340 42 W C -0.273 176.333 176.519 0.146 0.000 1.139 42 W CA -0.790 56.615 57.345 0.100 0.000 1.188 42 W CB 1.237 30.701 29.460 0.007 0.000 1.426 42 W HN 0.284 nan 8.180 nan 0.000 0.531 43 M N 4.440 124.274 119.600 0.389 0.000 2.181 43 M HA 0.535 5.013 4.480 -0.002 0.000 0.323 43 M C -0.802 175.572 176.300 0.124 0.000 1.004 43 M CA -0.882 54.519 55.300 0.168 0.000 0.941 43 M CB 0.900 33.545 32.600 0.075 0.000 1.579 43 M HN 0.343 nan 8.290 nan 0.000 0.427 44 I N 1.172 121.724 120.570 -0.030 0.000 2.562 44 I HA 0.670 4.839 4.170 -0.002 0.000 0.301 44 I C -1.633 174.433 176.117 -0.085 0.000 1.003 44 I CA -0.812 60.548 61.300 0.100 0.000 1.127 44 I CB 1.652 39.698 38.000 0.076 0.000 1.304 44 I HN 0.570 nan 8.210 nan 0.000 0.446 45 Y N 2.001 122.444 120.300 0.238 0.000 2.485 45 Y HA 0.299 4.848 4.550 -0.002 0.000 0.345 45 Y C 1.138 177.153 175.900 0.191 0.000 0.998 45 Y CA -0.839 57.384 58.100 0.206 0.000 1.059 45 Y CB 1.677 40.245 38.460 0.180 0.000 1.234 45 Y HN 0.720 nan 8.280 nan 0.000 0.461 46 E N 1.711 122.131 120.200 0.367 0.000 2.106 46 E HA -0.067 4.281 4.350 -0.002 0.000 0.192 46 E C -0.088 176.617 176.600 0.175 0.000 0.984 46 E CA 0.961 57.534 56.400 0.289 0.000 0.806 46 E CB 0.323 30.216 29.700 0.321 0.000 0.750 46 E HN 0.522 nan 8.360 nan 0.000 0.458 47 R N 0.431 121.022 120.500 0.151 0.000 2.873 47 R HA 0.425 4.764 4.340 -0.002 0.000 0.264 47 R C -2.552 173.727 176.300 -0.035 0.000 1.026 47 R CA -2.335 53.791 56.100 0.043 0.000 1.002 47 R CB 1.036 31.353 30.300 0.029 0.000 1.174 47 R HN -0.006 nan 8.270 nan 0.000 0.488 48 P HA 0.022 nan 4.420 nan 0.000 0.271 48 P C -0.552 176.564 177.300 -0.307 0.000 1.233 48 P CA -0.024 62.948 63.100 -0.215 0.000 0.789 48 P CB 0.354 31.941 31.700 -0.189 0.000 0.951 49 N N 0.016 118.398 118.700 -0.530 0.000 2.735 49 N HA -0.223 4.516 4.740 -0.002 0.000 0.248 49 N C -0.625 174.489 175.510 -0.660 0.000 1.083 49 N CA 0.824 53.472 53.050 -0.670 0.000 0.703 49 N CB -2.015 36.298 38.487 -0.288 0.000 1.005 49 N HN 0.523 nan 8.380 nan 0.000 0.550 50 Y N -3.158 116.897 120.300 -0.409 0.000 3.589 50 Y HA -0.288 4.261 4.550 -0.002 0.000 0.218 50 Y C 0.759 176.357 175.900 -0.504 0.000 1.234 50 Y CA 0.710 58.208 58.100 -1.003 0.000 1.576 50 Y CB -2.165 35.755 38.460 -0.900 0.000 1.487 50 Y HN 0.281 nan 8.280 nan 0.000 0.616 51 Q N 0.126 119.861 119.800 -0.109 0.000 2.240 51 Q HA 0.760 5.099 4.340 -0.002 0.000 0.260 51 Q C 1.087 177.176 176.000 0.149 0.000 1.018 51 Q CA 0.120 55.951 55.803 0.047 0.000 0.898 51 Q CB 2.034 30.768 28.738 -0.007 0.000 1.301 51 Q HN 0.599 nan 8.270 nan 0.000 0.469 52 G N 0.396 109.258 108.800 0.103 0.000 2.632 52 G HA2 -0.199 3.759 3.960 -0.002 0.000 0.224 52 G HA3 -0.199 3.759 3.960 -0.002 0.000 0.224 52 G C -0.642 174.273 174.900 0.024 0.000 1.341 52 G CA -0.591 44.538 45.100 0.048 0.000 0.880 52 G HN 0.680 nan 8.290 nan 0.000 0.566 53 H N 1.346 120.445 119.070 0.049 0.000 3.001 53 H HA 0.254 4.809 4.556 -0.002 0.000 0.334 53 H C 0.799 175.914 175.328 -0.356 0.000 1.034 53 H CA 1.014 56.967 56.048 -0.158 0.000 1.420 53 H CB 0.391 30.090 29.762 -0.105 0.000 1.405 53 H HN 0.513 nan 8.280 nan 0.000 0.593 54 Q N 2.383 121.867 119.800 -0.527 0.000 2.345 54 Q HA 0.447 4.786 4.340 -0.002 0.000 0.268 54 Q C -1.153 174.317 176.000 -0.883 0.000 1.054 54 Q CA -0.716 54.697 55.803 -0.650 0.000 0.835 54 Q CB 2.093 30.568 28.738 -0.439 0.000 1.339 54 Q HN 0.497 nan 8.270 nan 0.000 0.447 55 Y N 0.554 120.774 120.300 -0.133 0.000 2.433 55 Y HA 0.395 4.944 4.550 -0.002 0.000 0.337 55 Y C -1.051 174.868 175.900 0.032 0.000 1.026 55 Y CA -1.032 57.078 58.100 0.018 0.000 1.037 55 Y CB 1.305 39.824 38.460 0.097 0.000 1.245 55 Y HN 0.580 nan 8.280 nan 0.000 0.443 56 F N 4.550 124.562 119.950 0.104 0.000 2.408 56 F HA 0.773 5.299 4.527 -0.002 0.000 0.344 56 F C -1.698 174.174 175.800 0.120 0.000 1.112 56 F CA -1.285 56.759 58.000 0.073 0.000 1.096 56 F CB 0.482 39.512 39.000 0.050 0.000 1.129 56 F HN 0.345 nan 8.300 nan 0.000 0.486 57 L N 6.421 127.375 121.223 -0.448 0.000 2.401 57 L HA 0.625 4.964 4.340 -0.002 0.000 0.266 57 L C -0.415 176.186 176.870 -0.448 0.000 0.991 57 L CA -0.557 54.005 54.840 -0.463 0.000 0.818 57 L CB 2.463 44.240 42.059 -0.469 0.000 1.321 57 L HN 0.606 nan 8.230 nan 0.000 0.413 58 R N 0.270 120.640 120.500 -0.217 0.000 2.950 58 R HA 0.587 4.926 4.340 -0.002 0.000 0.253 58 R C -0.616 175.760 176.300 0.127 0.000 1.168 58 R CA -1.303 54.762 56.100 -0.058 0.000 1.014 58 R CB 1.230 31.470 30.300 -0.100 0.000 1.228 58 R HN 0.455 nan 8.270 nan 0.000 0.487 59 R N 0.349 120.913 120.500 0.108 0.000 2.494 59 R HA 0.128 4.467 4.340 -0.002 0.000 0.291 59 R C -0.320 176.021 176.300 0.068 0.000 0.953 59 R CA 1.459 57.614 56.100 0.093 0.000 1.098 59 R CB -0.108 30.224 30.300 0.054 0.000 0.911 59 R HN 0.832 nan 8.270 nan 0.000 0.407 60 G N 2.764 111.602 108.800 0.064 0.000 2.337 60 G HA2 0.043 4.002 3.960 -0.002 0.000 0.298 60 G HA3 0.043 4.002 3.960 -0.002 0.000 0.298 60 G C -1.774 173.106 174.900 -0.034 0.000 1.335 60 G CA -0.911 44.154 45.100 -0.058 0.000 0.875 60 G HN 0.540 nan 8.290 nan 0.000 0.579 61 E N -0.320 119.787 120.200 -0.155 0.000 2.176 61 E HA 0.493 4.842 4.350 -0.002 0.000 0.267 61 E C -1.560 175.066 176.600 0.044 0.000 0.893 61 E CA -0.607 55.818 56.400 0.041 0.000 0.761 61 E CB 2.150 31.839 29.700 -0.018 0.000 1.133 61 E HN 0.396 nan 8.360 nan 0.000 0.409 62 Y N 2.905 123.431 120.300 0.376 0.000 2.712 62 Y HA 0.206 4.755 4.550 -0.002 0.000 0.328 62 Y C -1.633 174.373 175.900 0.176 0.000 0.995 62 Y CA -2.463 55.819 58.100 0.304 0.000 1.283 62 Y CB 0.963 39.711 38.460 0.480 0.000 1.092 62 Y HN 0.461 nan 8.280 nan 0.000 0.519 63 P HA -0.098 nan 4.420 nan 0.000 0.230 63 P C -0.414 176.683 177.300 -0.338 0.000 1.158 63 P CA 1.263 64.081 63.100 -0.471 0.000 0.769 63 P CB 0.744 32.209 31.700 -0.392 0.000 0.807 64 D N -1.731 118.523 120.400 -0.242 0.000 2.609 64 D HA -0.010 4.629 4.640 -0.002 0.000 0.239 64 D C 0.638 176.537 176.300 -0.668 0.000 1.229 64 D CA -0.779 52.980 54.000 -0.403 0.000 0.808 64 D CB 0.409 40.933 40.800 -0.461 0.000 1.448 64 D HN -0.053 nan 8.370 nan 0.000 0.433 65 Y N -0.081 119.694 120.300 -0.874 0.000 2.333 65 Y HA -0.062 4.486 4.550 -0.002 0.000 0.290 65 Y C 2.008 177.084 175.900 -1.373 0.000 1.144 65 Y CA 1.119 58.122 58.100 -1.829 0.000 1.228 65 Y CB -0.815 37.012 38.460 -1.056 0.000 0.985 65 Y HN 0.246 nan 8.280 nan 0.000 0.542 66 Q N 0.456 119.790 119.800 -0.777 0.000 2.291 66 Q HA -0.156 4.183 4.340 -0.002 0.000 0.206 66 Q C 2.030 177.864 176.000 -0.276 0.000 0.976 66 Q CA 1.464 57.021 55.803 -0.410 0.000 0.875 66 Q CB -0.240 28.277 28.738 -0.368 0.000 0.927 66 Q HN 0.521 nan 8.270 nan 0.000 0.450 67 Q N -1.009 118.629 119.800 -0.271 0.000 2.291 67 Q HA -0.132 4.206 4.340 -0.002 0.000 0.205 67 Q C 0.870 177.063 176.000 0.323 0.000 0.970 67 Q CA 1.012 56.835 55.803 0.033 0.000 0.876 67 Q CB -0.161 28.647 28.738 0.117 0.000 0.935 67 Q HN 0.732 nan 8.270 nan 0.000 0.455 68 W N -1.416 120.024 121.300 0.233 0.000 3.067 68 W HA 0.510 5.168 4.660 -0.002 0.000 0.417 68 W C 0.003 176.593 176.519 0.119 0.000 1.029 68 W CA -0.766 56.672 57.345 0.156 0.000 1.992 68 W CB -0.379 29.003 29.460 -0.131 0.000 1.122 68 W HN -0.078 nan 8.180 nan 0.000 0.681 69 M N 1.042 120.724 119.600 0.136 0.000 2.682 69 M HA -0.168 4.311 4.480 -0.002 0.000 0.196 69 M C 0.873 177.226 176.300 0.088 0.000 0.542 69 M CA 1.384 56.777 55.300 0.155 0.000 0.593 69 M CB -1.924 30.865 32.600 0.316 0.000 2.183 69 M HN 0.427 nan 8.290 nan 0.000 0.663 70 G N 0.203 108.810 108.800 -0.322 0.000 2.539 70 G HA2 0.473 4.432 3.960 -0.002 0.000 0.258 70 G HA3 0.473 4.432 3.960 -0.002 0.000 0.258 70 G C 0.667 175.437 174.900 -0.217 0.000 1.202 70 G CA -0.653 44.087 45.100 -0.600 0.000 0.851 70 G HN 0.384 nan 8.290 nan 0.000 0.556 71 L N 0.342 121.428 121.223 -0.229 0.000 2.354 71 L HA 0.211 4.550 4.340 -0.002 0.000 0.212 71 L C 1.489 178.059 176.870 -0.500 0.000 1.091 71 L CA 0.803 55.533 54.840 -0.183 0.000 0.828 71 L CB -0.158 41.822 42.059 -0.133 0.000 0.973 71 L HN 0.699 nan 8.230 nan 0.000 0.461 72 S N -2.040 113.167 115.700 -0.822 0.000 2.800 72 S HA 0.183 4.652 4.470 -0.002 0.000 0.293 72 S C -0.859 173.194 174.600 -0.912 0.000 1.209 72 S CA -0.347 57.225 58.200 -1.045 0.000 0.884 72 S CB 1.093 64.078 63.200 -0.358 0.000 1.244 72 S HN 0.120 nan 8.310 nan 0.000 0.540 73 D N 0.210 120.376 120.400 -0.390 0.000 2.427 73 D HA 0.259 4.898 4.640 -0.002 0.000 0.224 73 D C -0.412 175.952 176.300 0.106 0.000 1.157 73 D CA -0.254 53.750 54.000 0.007 0.000 0.828 73 D CB -0.258 40.626 40.800 0.140 0.000 0.974 73 D HN 0.262 nan 8.370 nan 0.000 0.498 74 S N 0.999 116.738 115.700 0.066 0.000 2.404 74 S HA 0.385 4.854 4.470 -0.002 0.000 0.309 74 S C -0.263 174.443 174.600 0.176 0.000 1.076 74 S CA -0.645 57.625 58.200 0.116 0.000 1.095 74 S CB 0.552 63.802 63.200 0.083 0.000 0.972 74 S HN 0.198 nan 8.310 nan 0.000 0.484 75 I N 3.749 124.436 120.570 0.195 0.000 2.468 75 I HA 0.383 4.552 4.170 -0.002 0.000 0.285 75 I C 0.613 176.773 176.117 0.072 0.000 1.039 75 I CA -0.220 61.190 61.300 0.183 0.000 1.074 75 I CB 1.759 39.870 38.000 0.185 0.000 1.228 75 I HN 0.624 nan 8.210 nan 0.000 0.436 76 R N 2.827 123.341 120.500 0.024 0.000 2.509 76 R HA 0.244 4.583 4.340 -0.002 0.000 0.297 76 R C -0.027 176.201 176.300 -0.121 0.000 0.951 76 R CA -0.023 56.005 56.100 -0.119 0.000 1.103 76 R CB 0.921 31.158 30.300 -0.105 0.000 1.283 76 R HN 0.713 nan 8.270 nan 0.000 0.534 77 S N -0.284 115.429 115.700 0.020 0.000 2.565 77 S HA 0.611 5.080 4.470 -0.002 0.000 0.269 77 S C -0.764 174.071 174.600 0.391 0.000 1.153 77 S CA -0.973 57.266 58.200 0.065 0.000 0.835 77 S CB 1.912 64.984 63.200 -0.214 0.000 1.122 77 S HN 0.269 nan 8.310 nan 0.000 0.462 78 C N -0.103 119.520 119.300 0.538 0.000 3.082 78 C HA 0.944 5.403 4.460 -0.002 0.000 0.324 78 C C -0.326 175.127 174.990 0.771 0.000 1.210 78 C CA -0.583 58.870 59.018 0.726 0.000 1.366 78 C CB 0.248 28.390 27.740 0.670 0.000 1.756 78 C HN 1.747 nan 8.230 nan 0.000 0.485 79 C N 2.527 122.242 119.300 0.693 0.000 2.626 79 C HA 0.813 5.272 4.460 -0.002 0.000 0.310 79 C C -0.644 174.459 174.990 0.189 0.000 1.191 79 C CA -0.520 58.717 59.018 0.364 0.000 1.517 79 C CB 0.622 28.392 27.740 0.050 0.000 2.102 79 C HN 1.313 nan 8.230 nan 0.000 0.479 80 L N 4.099 125.214 121.223 -0.180 0.000 2.260 80 L HA 0.574 4.912 4.340 -0.002 0.000 0.289 80 L C -0.070 176.578 176.870 -0.369 0.000 1.057 80 L CA -0.553 53.831 54.840 -0.761 0.000 0.811 80 L CB 0.117 41.620 42.059 -0.925 0.000 1.184 80 L HN 0.709 nan 8.230 nan 0.000 0.429 81 I N 7.818 128.209 120.570 -0.299 0.000 2.436 81 I HA 0.185 4.354 4.170 -0.002 0.000 0.289 81 I C -1.733 174.309 176.117 -0.125 0.000 1.083 81 I CA -1.644 59.583 61.300 -0.122 0.000 1.372 81 I CB 0.292 38.283 38.000 -0.015 0.000 1.408 81 I HN 0.523 nan 8.210 nan 0.000 0.516 82 P HA 0.014 nan 4.420 nan 0.000 0.262 82 P C -2.207 175.086 177.300 -0.011 0.000 1.182 82 P CA -0.575 62.493 63.100 -0.053 0.000 0.761 82 P CB -0.265 31.420 31.700 -0.025 0.000 0.795 83 P HA 0.015 nan 4.420 nan 0.000 0.269 83 P C -0.785 176.548 177.300 0.054 0.000 1.209 83 P CA 0.494 63.610 63.100 0.027 0.000 0.776 83 P CB 0.718 32.421 31.700 0.004 0.000 0.876 84 H N 0.627 119.670 119.070 -0.045 0.000 2.600 84 H HA 0.403 4.958 4.556 -0.002 0.000 0.357 84 H C -1.106 174.150 175.328 -0.119 0.000 1.106 84 H CA -0.482 55.482 56.048 -0.140 0.000 1.193 84 H CB 1.861 31.432 29.762 -0.319 0.000 1.594 84 H HN 0.296 nan 8.280 nan 0.000 0.526 85 S N 1.654 116.968 115.700 -0.642 0.000 2.621 85 S HA 0.680 5.148 4.470 -0.002 0.000 0.302 85 S C 0.008 174.308 174.600 -0.500 0.000 1.093 85 S CA 0.128 58.103 58.200 -0.376 0.000 1.017 85 S CB 1.729 64.796 63.200 -0.221 0.000 1.077 85 S HN 1.120 nan 8.310 nan 0.000 0.517 86 G N 1.027 109.727 108.800 -0.166 0.000 2.632 86 G HA2 0.171 4.130 3.960 -0.002 0.000 0.224 86 G HA3 0.171 4.130 3.960 -0.002 0.000 0.224 86 G C -0.113 174.832 174.900 0.076 0.000 1.341 86 G CA -0.473 44.586 45.100 -0.069 0.000 0.880 86 G HN 1.316 nan 8.290 nan 0.000 0.566 87 A N -0.733 122.160 122.820 0.122 0.000 2.407 87 A HA 0.663 4.981 4.320 -0.002 0.000 0.248 87 A C -0.273 177.476 177.584 0.275 0.000 1.082 87 A CA 0.239 52.411 52.037 0.224 0.000 0.785 87 A CB 0.262 19.362 19.000 0.166 0.000 1.020 87 A HN 1.156 nan 8.150 nan 0.000 0.489 88 Y N 0.176 120.563 120.300 0.145 0.000 2.403 88 Y HA 0.683 5.232 4.550 -0.002 0.000 0.323 88 Y C 0.747 176.839 175.900 0.321 0.000 1.226 88 Y CA -0.151 58.007 58.100 0.096 0.000 1.235 88 Y CB 1.404 39.716 38.460 -0.247 0.000 1.248 88 Y HN 0.773 nan 8.280 nan 0.000 0.489 89 R N 3.488 124.336 120.500 0.580 0.000 2.536 89 R HA 0.621 4.960 4.340 -0.002 0.000 0.269 89 R C -1.948 174.467 176.300 0.191 0.000 1.113 89 R CA -0.647 55.682 56.100 0.382 0.000 0.948 89 R CB 1.163 31.589 30.300 0.210 0.000 1.237 89 R HN 0.885 nan 8.270 nan 0.000 0.441 90 M N 1.725 121.286 119.600 -0.066 0.000 2.413 90 M HA 0.518 4.997 4.480 -0.002 0.000 0.287 90 M C -1.876 174.268 176.300 -0.260 0.000 1.186 90 M CA -0.973 54.148 55.300 -0.298 0.000 0.927 90 M CB 2.800 34.903 32.600 -0.828 0.000 1.715 90 M HN 0.317 nan 8.290 nan 0.000 0.478 91 K N 3.824 124.116 120.400 -0.180 0.000 2.182 91 K HA 0.787 5.106 4.320 -0.002 0.000 0.262 91 K C -0.922 175.524 176.600 -0.257 0.000 0.957 91 K CA -0.731 55.419 56.287 -0.228 0.000 0.842 91 K CB 2.440 34.854 32.500 -0.142 0.000 1.099 91 K HN 0.824 nan 8.250 nan 0.000 0.438 92 I N -0.691 119.614 120.570 -0.443 0.000 2.530 92 I HA 0.506 4.675 4.170 -0.002 0.000 0.297 92 I C -1.255 174.597 176.117 -0.442 0.000 1.011 92 I CA -1.013 60.084 61.300 -0.337 0.000 1.107 92 I CB 1.012 38.746 38.000 -0.443 0.000 1.285 92 I HN 0.420 nan 8.210 nan 0.000 0.436 93 Y N 2.491 122.740 120.300 -0.084 0.000 2.485 93 Y HA 0.316 4.865 4.550 -0.001 0.000 0.345 93 Y C 0.396 176.325 175.900 0.049 0.000 0.998 93 Y CA -0.947 57.142 58.100 -0.017 0.000 1.059 93 Y CB 1.465 39.939 38.460 0.024 0.000 1.234 93 Y HN 0.685 nan 8.280 nan 0.000 0.461 94 D N 0.270 120.791 120.400 0.202 0.000 2.325 94 D HA 0.107 4.745 4.640 -0.002 0.000 0.225 94 D C 0.027 176.476 176.300 0.249 0.000 1.096 94 D CA 0.236 54.380 54.000 0.239 0.000 0.844 94 D CB 0.254 41.139 40.800 0.143 0.000 0.925 94 D HN 0.231 nan 8.370 nan 0.000 0.513 95 R N 0.252 120.887 120.500 0.225 0.000 2.764 95 R HA 0.296 4.635 4.340 -0.002 0.000 0.270 95 R C -0.682 175.698 176.300 0.134 0.000 1.014 95 R CA -0.631 55.521 56.100 0.086 0.000 0.904 95 R CB 1.114 31.437 30.300 0.038 0.000 1.236 95 R HN 0.009 nan 8.270 nan 0.000 0.466 96 D N 1.625 122.061 120.400 0.059 0.000 2.371 96 D HA 0.053 4.692 4.640 -0.002 0.000 0.242 96 D C 0.267 176.547 176.300 -0.033 0.000 1.218 96 D CA 0.215 54.241 54.000 0.044 0.000 0.945 96 D CB 0.518 41.321 40.800 0.004 0.000 1.137 96 D HN 0.325 nan 8.370 nan 0.000 0.464 97 E N -0.103 120.058 120.200 -0.066 0.000 2.586 97 E HA -0.230 4.119 4.350 -0.002 0.000 0.259 97 E C 0.169 176.633 176.600 -0.226 0.000 1.107 97 E CA 0.240 56.569 56.400 -0.117 0.000 0.754 97 E CB -1.612 28.035 29.700 -0.088 0.000 1.335 97 E HN 0.542 nan 8.360 nan 0.000 0.411 98 L N -2.150 118.837 121.223 -0.394 0.000 3.634 98 L HA -0.325 4.014 4.340 -0.002 0.000 0.423 98 L C 0.724 177.218 176.870 -0.626 0.000 1.253 98 L CA 1.308 55.534 54.840 -1.023 0.000 0.885 98 L CB -1.378 40.162 42.059 -0.865 0.000 1.789 98 L HN 0.215 nan 8.230 nan 0.000 0.904 99 R N -0.510 119.878 120.500 -0.186 0.000 2.939 99 R HA 0.853 5.192 4.340 -0.002 0.000 0.254 99 R C 0.741 177.155 176.300 0.189 0.000 1.123 99 R CA -0.274 55.849 56.100 0.038 0.000 1.020 99 R CB 1.537 31.835 30.300 -0.002 0.000 1.206 99 R HN 0.185 nan 8.270 nan 0.000 0.491 100 G N 0.434 109.321 108.800 0.145 0.000 2.660 100 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.215 100 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.215 100 G C -0.995 173.979 174.900 0.125 0.000 1.345 100 G CA -0.790 44.385 45.100 0.125 0.000 0.877 100 G HN 0.501 nan 8.290 nan 0.000 0.549 101 Q N -0.223 119.619 119.800 0.070 0.000 2.311 101 Q HA 0.407 4.745 4.340 -0.002 0.000 0.272 101 Q C 0.495 176.448 176.000 -0.078 0.000 1.012 101 Q CA 0.357 56.167 55.803 0.012 0.000 0.891 101 Q CB 0.972 29.718 28.738 0.013 0.000 1.201 101 Q HN 0.586 nan 8.270 nan 0.000 0.391 102 M N 1.633 121.130 119.600 -0.171 0.000 2.465 102 M HA 0.444 4.923 4.480 -0.002 0.000 0.316 102 M C -1.454 174.653 176.300 -0.322 0.000 1.121 102 M CA -0.305 54.733 55.300 -0.437 0.000 0.934 102 M CB 2.253 34.493 32.600 -0.600 0.000 1.692 102 M HN 0.515 nan 8.290 nan 0.000 0.444 103 S N 2.448 117.900 115.700 -0.413 0.000 2.569 103 S HA 0.509 4.978 4.470 -0.002 0.000 0.280 103 S C -1.391 173.041 174.600 -0.280 0.000 1.111 103 S CA -0.711 57.326 58.200 -0.272 0.000 0.887 103 S CB 2.426 65.435 63.200 -0.318 0.000 1.095 103 S HN 0.720 nan 8.310 nan 0.000 0.476 104 E N 1.783 121.923 120.200 -0.101 0.000 2.183 104 E HA 0.563 4.911 4.350 -0.002 0.000 0.271 104 E C -1.501 175.129 176.600 0.049 0.000 0.919 104 E CA -0.508 55.852 56.400 -0.066 0.000 0.781 104 E CB 0.930 30.617 29.700 -0.022 0.000 1.140 104 E HN 0.466 nan 8.360 nan 0.000 0.402 105 L N 3.169 124.407 121.223 0.024 0.000 2.322 105 L HA 0.382 4.720 4.340 -0.002 0.000 0.281 105 L C 0.661 177.689 176.870 0.263 0.000 1.014 105 L CA -0.216 54.715 54.840 0.153 0.000 0.815 105 L CB 1.856 43.956 42.059 0.068 0.000 1.247 105 L HN 0.750 nan 8.230 nan 0.000 0.421 106 T N -3.124 111.619 114.554 0.316 0.000 3.111 106 T HA 0.279 4.628 4.350 -0.002 0.000 0.284 106 T C -0.078 174.802 174.700 0.301 0.000 0.983 106 T CA -0.345 61.959 62.100 0.340 0.000 0.900 106 T CB 0.324 69.319 68.868 0.211 0.000 1.132 106 T HN 0.429 nan 8.240 nan 0.000 0.531 107 D N 0.240 120.832 120.400 0.319 0.000 2.643 107 D HA 0.296 4.935 4.640 -0.002 0.000 0.283 107 D C -1.353 175.081 176.300 0.223 0.000 1.242 107 D CA -0.376 53.712 54.000 0.146 0.000 0.863 107 D CB 2.314 43.167 40.800 0.090 0.000 1.382 107 D HN -0.046 nan 8.370 nan 0.000 0.444 108 D N 0.091 120.546 120.400 0.090 0.000 2.378 108 D HA 0.142 4.781 4.640 -0.002 0.000 0.238 108 D C -0.122 176.305 176.300 0.211 0.000 1.180 108 D CA 0.317 54.429 54.000 0.186 0.000 0.895 108 D CB 0.835 41.726 40.800 0.151 0.000 1.192 108 D HN 0.161 nan 8.370 nan 0.000 0.438 109 C N 2.881 122.335 119.300 0.257 0.000 2.547 109 C HA 0.278 4.737 4.460 -0.002 0.000 0.327 109 C C 1.474 176.519 174.990 0.091 0.000 1.076 109 C CA -0.622 58.486 59.018 0.149 0.000 1.390 109 C CB -1.110 26.754 27.740 0.206 0.000 1.918 109 C HN 0.624 nan 8.230 nan 0.000 0.438 110 L N 3.014 124.203 121.223 -0.057 0.000 2.291 110 L HA 0.103 4.442 4.340 -0.002 0.000 0.214 110 L C 1.238 178.020 176.870 -0.146 0.000 1.120 110 L CA 1.186 55.884 54.840 -0.236 0.000 0.799 110 L CB 0.002 41.883 42.059 -0.297 0.000 0.925 110 L HN 0.709 nan 8.230 nan 0.000 0.446 111 S N -1.473 114.186 115.700 -0.070 0.000 2.673 111 S HA 0.227 4.695 4.470 -0.002 0.000 0.256 111 S C 0.606 175.204 174.600 -0.004 0.000 1.141 111 S CA -0.612 57.565 58.200 -0.039 0.000 1.109 111 S CB 1.407 64.573 63.200 -0.057 0.000 1.101 111 S HN -0.092 nan 8.310 nan 0.000 0.471 112 V N 4.651 124.604 119.914 0.065 0.000 2.594 112 V HA -0.135 3.984 4.120 -0.002 0.000 0.253 112 V C 2.618 178.786 176.094 0.124 0.000 1.069 112 V CA 2.343 64.742 62.300 0.166 0.000 1.082 112 V CB -0.597 31.333 31.823 0.179 0.000 0.680 112 V HN 0.858 nan 8.190 nan 0.000 0.469 113 Q N 0.607 120.436 119.800 0.048 0.000 2.016 113 Q HA -0.200 4.138 4.340 -0.002 0.000 0.200 113 Q C 1.846 177.865 176.000 0.033 0.000 0.978 113 Q CA 2.180 57.993 55.803 0.017 0.000 0.833 113 Q CB -0.353 28.376 28.738 -0.014 0.000 0.895 113 Q HN 0.583 nan 8.270 nan 0.000 0.427 114 D N -0.575 119.824 120.400 -0.002 0.000 2.144 114 D HA -0.151 4.488 4.640 -0.002 0.000 0.199 114 D C 1.899 178.154 176.300 -0.076 0.000 0.984 114 D CA 1.266 55.255 54.000 -0.019 0.000 0.834 114 D CB -0.168 40.605 40.800 -0.045 0.000 0.955 114 D HN 0.152 nan 8.370 nan 0.000 0.465 115 R N -0.188 120.204 120.500 -0.179 0.000 2.055 115 R HA 0.019 4.358 4.340 -0.002 0.000 0.226 115 R C 1.383 177.379 176.300 -0.506 0.000 1.135 115 R CA 1.227 57.058 56.100 -0.448 0.000 0.959 115 R CB -0.539 29.311 30.300 -0.751 0.000 0.854 115 R HN 0.144 nan 8.270 nan 0.000 0.431 116 F N -1.341 118.632 119.950 0.038 0.000 2.682 116 F HA 0.284 4.810 4.527 -0.002 0.000 0.308 116 F C -0.007 175.864 175.800 0.118 0.000 1.093 116 F CA 0.001 58.030 58.000 0.049 0.000 1.244 116 F CB -0.251 38.757 39.000 0.013 0.000 1.052 116 F HN 0.198 nan 8.300 nan 0.000 0.573 117 H N 0.825 119.969 119.070 0.122 0.000 2.756 117 H HA -0.153 4.404 4.556 0.002 0.000 0.315 117 H C -1.020 174.369 175.328 0.102 0.000 1.210 117 H CA -0.048 56.049 56.048 0.083 0.000 1.150 117 H CB -1.435 28.363 29.762 0.060 0.000 1.463 117 H HN 0.223 nan 8.280 nan 0.000 0.427 118 L N -0.259 120.994 121.223 0.050 0.000 2.370 118 L HA 0.446 4.785 4.340 -0.002 0.000 0.266 118 L C 1.278 178.143 176.870 -0.009 0.000 1.002 118 L CA 0.078 54.932 54.840 0.024 0.000 0.818 118 L CB 2.132 44.238 42.059 0.078 0.000 1.325 118 L HN 0.383 nan 8.230 nan 0.000 0.418 119 T N -3.357 111.180 114.554 -0.028 0.000 3.003 119 T HA 0.345 4.694 4.350 -0.002 0.000 0.261 119 T C 0.276 174.961 174.700 -0.024 0.000 1.003 119 T CA -0.191 61.895 62.100 -0.024 0.000 0.917 119 T CB 0.392 69.237 68.868 -0.038 0.000 1.084 119 T HN 0.538 nan 8.240 nan 0.000 0.522 120 E N 0.416 120.594 120.200 -0.037 0.000 2.367 120 E HA 0.686 5.035 4.350 -0.002 0.000 0.273 120 E C -1.511 175.010 176.600 -0.133 0.000 0.903 120 E CA -0.914 55.420 56.400 -0.110 0.000 0.764 120 E CB 2.761 32.364 29.700 -0.161 0.000 1.252 120 E HN 0.214 nan 8.360 nan 0.000 0.446 121 I N 1.961 122.427 120.570 -0.173 0.000 2.499 121 I HA 0.217 4.386 4.170 -0.002 0.000 0.288 121 I C 0.393 176.493 176.117 -0.030 0.000 1.048 121 I CA -0.566 60.686 61.300 -0.080 0.000 1.062 121 I CB 1.458 39.402 38.000 -0.093 0.000 1.238 121 I HN 0.602 nan 8.210 nan 0.000 0.426 122 H N 3.044 122.272 119.070 0.263 0.000 2.582 122 H HA 0.198 4.752 4.556 -0.002 0.000 0.269 122 H C 0.335 175.858 175.328 0.325 0.000 0.962 122 H CA 0.313 56.538 56.048 0.294 0.000 1.230 122 H CB 0.876 30.745 29.762 0.179 0.000 1.445 122 H HN 0.633 nan 8.280 nan 0.000 0.528 123 S N -0.035 115.918 115.700 0.421 0.000 2.565 123 S HA 0.642 5.110 4.470 -0.002 0.000 0.269 123 S C -1.127 173.687 174.600 0.356 0.000 1.153 123 S CA -0.978 57.442 58.200 0.366 0.000 0.835 123 S CB 2.249 65.527 63.200 0.130 0.000 1.122 123 S HN 0.075 nan 8.310 nan 0.000 0.462 124 L N 1.128 122.542 121.223 0.318 0.000 2.415 124 L HA 0.636 4.975 4.340 -0.002 0.000 0.256 124 L C -0.665 176.343 176.870 0.229 0.000 1.010 124 L CA -0.737 54.221 54.840 0.198 0.000 0.826 124 L CB 2.340 44.342 42.059 -0.095 0.000 1.405 124 L HN 0.922 nan 8.230 nan 0.000 0.410 125 N N 0.516 119.322 118.700 0.175 0.000 2.609 125 N HA 0.390 5.129 4.740 -0.002 0.000 0.268 125 N C -1.568 173.975 175.510 0.055 0.000 1.106 125 N CA -0.370 52.772 53.050 0.154 0.000 0.823 125 N CB 1.583 40.183 38.487 0.188 0.000 1.263 125 N HN 0.291 nan 8.380 nan 0.000 0.533 126 V N 5.260 125.216 119.914 0.069 0.000 2.387 126 V HA 0.103 4.222 4.120 -0.002 0.000 0.260 126 V C 1.376 177.516 176.094 0.078 0.000 1.054 126 V CA -0.064 62.237 62.300 0.002 0.000 0.967 126 V CB 0.680 32.534 31.823 0.051 0.000 1.036 126 V HN 0.688 nan 8.190 nan 0.000 0.481 127 L N 2.438 123.704 121.223 0.072 0.000 2.145 127 L HA 0.281 4.620 4.340 -0.002 0.000 0.201 127 L C 0.789 177.718 176.870 0.099 0.000 1.075 127 L CA 0.882 55.774 54.840 0.086 0.000 0.773 127 L CB 0.135 42.242 42.059 0.079 0.000 0.936 127 L HN 0.509 nan 8.230 nan 0.000 0.451 128 E N 0.378 120.655 120.200 0.128 0.000 2.241 128 E HA 0.488 4.837 4.350 -0.002 0.000 0.263 128 E C -0.374 176.116 176.600 -0.183 0.000 0.882 128 E CA 0.110 56.542 56.400 0.054 0.000 0.769 128 E CB 2.014 31.785 29.700 0.119 0.000 1.185 128 E HN 0.225 nan 8.360 nan 0.000 0.415 129 G N 2.211 110.684 108.800 -0.544 0.000 2.758 129 G HA2 -0.189 3.769 3.960 -0.002 0.000 0.686 129 G HA3 -0.189 3.769 3.960 -0.002 0.000 0.686 129 G C -0.374 174.490 174.900 -0.060 0.000 1.389 129 G CA -0.557 44.015 45.100 -0.881 0.000 0.845 129 G HN 0.402 nan 8.290 nan 0.000 0.572 130 S N -0.157 115.530 115.700 -0.022 0.000 2.616 130 S HA 0.836 5.305 4.470 -0.002 0.000 0.277 130 S C -0.609 174.040 174.600 0.082 0.000 1.234 130 S CA -0.045 58.233 58.200 0.130 0.000 1.028 130 S CB 1.076 64.300 63.200 0.040 0.000 0.988 130 S HN 0.630 nan 8.310 nan 0.000 0.522 131 W N 0.590 121.820 121.300 -0.115 0.000 3.029 131 W HA 0.612 5.271 4.660 -0.002 0.000 0.339 131 W C -1.125 175.222 176.519 -0.287 0.000 1.198 131 W CA -0.715 56.515 57.345 -0.192 0.000 1.148 131 W CB 0.636 30.005 29.460 -0.152 0.000 1.451 131 W HN 0.249 nan 8.180 nan 0.000 0.564 132 I N 2.908 123.423 120.570 -0.092 0.000 2.406 132 I HA 0.369 4.538 4.170 -0.002 0.000 0.290 132 I C -0.651 175.342 176.117 -0.206 0.000 0.999 132 I CA -1.096 60.024 61.300 -0.299 0.000 1.124 132 I CB 1.047 38.700 38.000 -0.577 0.000 1.289 132 I HN 0.345 nan 8.210 nan 0.000 0.441 133 L N 7.397 128.472 121.223 -0.247 0.000 2.275 133 L HA 0.464 4.803 4.340 -0.002 0.000 0.288 133 L C -1.383 175.426 176.870 -0.101 0.000 1.046 133 L CA -0.348 54.405 54.840 -0.145 0.000 0.805 133 L CB 0.832 42.699 42.059 -0.320 0.000 1.193 133 L HN 0.380 nan 8.230 nan 0.000 0.426 134 Y N 2.980 123.357 120.300 0.128 0.000 2.377 134 Y HA 0.171 4.720 4.550 -0.002 0.000 0.339 134 Y C 1.090 177.098 175.900 0.180 0.000 1.011 134 Y CA -0.423 57.781 58.100 0.173 0.000 1.093 134 Y CB 1.826 40.408 38.460 0.203 0.000 1.201 134 Y HN 0.679 nan 8.280 nan 0.000 0.455 135 E N 2.170 122.587 120.200 0.362 0.000 2.110 135 E HA -0.106 4.243 4.350 -0.002 0.000 0.193 135 E C -0.047 176.675 176.600 0.203 0.000 0.988 135 E CA 1.083 57.650 56.400 0.277 0.000 0.804 135 E CB 0.275 30.139 29.700 0.273 0.000 0.745 135 E HN 0.458 nan 8.360 nan 0.000 0.458 136 M N 0.324 120.053 119.600 0.214 0.000 2.724 136 M HA 0.440 4.918 4.480 -0.002 0.000 0.310 136 M C -2.384 173.976 176.300 0.099 0.000 1.217 136 M CA -2.884 52.495 55.300 0.132 0.000 0.894 136 M CB 1.093 33.758 32.600 0.109 0.000 1.719 136 M HN -0.244 nan 8.290 nan 0.000 0.479 137 P HA 0.166 nan 4.420 nan 0.000 0.273 137 P C -0.408 176.821 177.300 -0.117 0.000 1.250 137 P CA 0.140 63.221 63.100 -0.033 0.000 0.793 137 P CB 0.314 31.991 31.700 -0.039 0.000 1.011 138 N N -0.401 118.139 118.700 -0.267 0.000 2.735 138 N HA -0.213 4.526 4.740 -0.002 0.000 0.248 138 N C -0.712 174.541 175.510 -0.429 0.000 1.083 138 N CA 0.714 53.506 53.050 -0.429 0.000 0.703 138 N CB -1.992 36.355 38.487 -0.232 0.000 1.005 138 N HN 0.480 nan 8.380 nan 0.000 0.550 139 Y N -2.599 117.422 120.300 -0.465 0.000 3.168 139 Y HA -0.318 4.231 4.550 -0.002 0.000 0.207 139 Y C 0.903 176.440 175.900 -0.605 0.000 1.280 139 Y CA 0.637 58.028 58.100 -1.181 0.000 1.235 139 Y CB -2.372 35.530 38.460 -0.931 0.000 1.370 139 Y HN 0.328 nan 8.280 nan 0.000 0.537 140 R N -0.536 119.932 120.500 -0.054 0.000 2.939 140 R HA 0.768 5.106 4.340 -0.002 0.000 0.254 140 R C 0.949 177.412 176.300 0.272 0.000 1.123 140 R CA -0.662 55.523 56.100 0.142 0.000 1.020 140 R CB 1.967 32.313 30.300 0.076 0.000 1.206 140 R HN 0.464 nan 8.270 nan 0.000 0.491 141 G N 0.937 109.878 108.800 0.235 0.000 2.741 141 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.222 141 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.222 141 G C -0.844 174.192 174.900 0.227 0.000 1.364 141 G CA -0.686 44.545 45.100 0.219 0.000 0.866 141 G HN 0.544 nan 8.290 nan 0.000 0.555 142 R N 0.497 121.094 120.500 0.161 0.000 2.585 142 R HA 0.262 4.600 4.340 -0.002 0.000 0.275 142 R C 0.612 176.791 176.300 -0.202 0.000 1.018 142 R CA 0.508 56.603 56.100 -0.007 0.000 1.072 142 R CB 0.220 30.536 30.300 0.027 0.000 0.953 142 R HN 0.596 nan 8.270 nan 0.000 0.419 143 Q N 2.088 121.608 119.800 -0.466 0.000 2.266 143 Q HA 0.359 4.698 4.340 -0.002 0.000 0.261 143 Q C -1.334 174.153 176.000 -0.854 0.000 0.985 143 Q CA -0.560 54.894 55.803 -0.582 0.000 0.873 143 Q CB 1.841 30.331 28.738 -0.412 0.000 1.306 143 Q HN 0.471 nan 8.270 nan 0.000 0.447 144 Y N 0.906 121.094 120.300 -0.186 0.000 2.331 144 Y HA 0.258 4.807 4.550 -0.002 0.000 0.326 144 Y C -0.746 175.078 175.900 -0.127 0.000 1.020 144 Y CA -0.985 57.078 58.100 -0.062 0.000 1.136 144 Y CB 1.133 39.635 38.460 0.070 0.000 1.157 144 Y HN 0.508 nan 8.280 nan 0.000 0.444 145 L N 4.969 126.230 121.223 0.063 0.000 2.455 145 L HA 0.334 4.673 4.340 -0.002 0.000 0.272 145 L C -1.019 175.893 176.870 0.070 0.000 1.174 145 L CA 0.228 55.084 54.840 0.026 0.000 0.869 145 L CB 0.132 42.246 42.059 0.092 0.000 1.130 145 L HN 0.591 nan 8.230 nan 0.000 0.474 146 L N 6.868 128.087 121.223 -0.006 0.000 2.301 146 L HA 0.504 4.843 4.340 -0.002 0.000 0.278 146 L C 0.161 177.108 176.870 0.129 0.000 1.022 146 L CA -0.523 54.290 54.840 -0.045 0.000 0.854 146 L CB 0.717 42.614 42.059 -0.271 0.000 1.226 146 L HN 0.674 nan 8.230 nan 0.000 0.429 147 R N 2.802 123.458 120.500 0.260 0.000 2.528 147 R HA 0.422 4.761 4.340 -0.002 0.000 0.271 147 R C -2.359 174.094 176.300 0.254 0.000 1.056 147 R CA -1.891 54.335 56.100 0.210 0.000 1.117 147 R CB 0.251 30.647 30.300 0.160 0.000 1.085 147 R HN 0.239 nan 8.270 nan 0.000 0.530 148 P HA 0.013 nan 4.420 nan 0.000 0.264 148 P C -0.196 177.189 177.300 0.141 0.000 1.179 148 P CA 0.787 63.978 63.100 0.151 0.000 0.763 148 P CB 0.579 32.334 31.700 0.093 0.000 0.806 149 G N 1.343 110.228 108.800 0.141 0.000 2.361 149 G HA2 -0.007 3.952 3.960 -0.002 0.000 0.331 149 G HA3 -0.007 3.952 3.960 -0.002 0.000 0.331 149 G C -1.622 173.333 174.900 0.092 0.000 1.324 149 G CA -0.846 44.289 45.100 0.058 0.000 0.984 149 G HN 0.426 nan 8.290 nan 0.000 0.586 150 E N -0.358 119.822 120.200 -0.033 0.000 2.227 150 E HA 0.504 4.853 4.350 -0.002 0.000 0.282 150 E C -1.283 175.251 176.600 -0.110 0.000 1.015 150 E CA -0.322 56.084 56.400 0.009 0.000 0.823 150 E CB 1.309 30.990 29.700 -0.032 0.000 1.081 150 E HN 0.370 nan 8.360 nan 0.000 0.396 151 Y N 1.799 122.143 120.300 0.073 0.000 2.447 151 Y HA 0.240 4.789 4.550 -0.002 0.000 0.325 151 Y C 0.943 176.904 175.900 0.102 0.000 0.976 151 Y CA -0.585 57.602 58.100 0.144 0.000 1.280 151 Y CB 0.991 39.672 38.460 0.368 0.000 1.104 151 Y HN 0.438 nan 8.280 nan 0.000 0.486 152 R N 1.870 122.418 120.500 0.079 0.000 2.189 152 R HA 0.051 4.390 4.340 -0.002 0.000 0.218 152 R C 0.151 176.446 176.300 -0.008 0.000 1.074 152 R CA 0.753 56.855 56.100 0.004 0.000 0.991 152 R CB 0.185 30.447 30.300 -0.064 0.000 0.883 152 R HN 0.585 nan 8.270 nan 0.000 0.457 153 R N -0.973 119.486 120.500 -0.068 0.000 2.710 153 R HA 0.090 4.429 4.340 -0.002 0.000 0.270 153 R C 0.322 176.255 176.300 -0.611 0.000 1.021 153 R CA -0.727 55.230 56.100 -0.239 0.000 0.889 153 R CB 0.239 30.328 30.300 -0.352 0.000 1.243 153 R HN -0.066 nan 8.270 nan 0.000 0.464 154 F N 0.662 120.125 119.950 -0.813 0.000 2.250 154 F HA -0.011 4.515 4.527 -0.002 0.000 0.301 154 F C 1.273 176.260 175.800 -1.354 0.000 1.077 154 F CA 0.920 57.848 58.000 -1.787 0.000 1.348 154 F CB -0.607 37.818 39.000 -0.958 0.000 1.040 154 F HN 0.362 nan 8.300 nan 0.000 0.509 155 L N 0.571 121.045 121.223 -1.248 0.000 2.191 155 L HA -0.183 4.156 4.340 -0.002 0.000 0.212 155 L C 1.970 178.588 176.870 -0.420 0.000 1.103 155 L CA 1.242 55.650 54.840 -0.719 0.000 0.769 155 L CB -0.896 40.765 42.059 -0.663 0.000 0.908 155 L HN 0.121 nan 8.230 nan 0.000 0.438 156 D N -0.354 119.822 120.400 -0.374 0.000 2.264 156 D HA -0.179 4.460 4.640 -0.002 0.000 0.208 156 D C 1.602 178.067 176.300 0.276 0.000 0.966 156 D CA 1.103 55.077 54.000 -0.043 0.000 0.864 156 D CB -0.105 40.719 40.800 0.040 0.000 0.933 156 D HN 0.661 nan 8.370 nan 0.000 0.499 157 W N -0.588 120.837 121.300 0.210 0.000 3.239 157 W HA 0.501 5.160 4.660 -0.002 0.000 0.368 157 W C 1.111 177.679 176.519 0.081 0.000 1.154 157 W CA -0.099 57.349 57.345 0.172 0.000 1.860 157 W CB -0.262 29.142 29.460 -0.092 0.000 1.094 157 W HN -0.023 nan 8.180 nan 0.000 0.643 158 G N 0.372 109.199 108.800 0.045 0.000 2.159 158 G HA2 -0.096 3.863 3.960 -0.002 0.000 0.256 158 G HA3 -0.096 3.863 3.960 -0.002 0.000 0.256 158 G C 0.490 175.387 174.900 -0.005 0.000 0.977 158 G CA -0.145 45.008 45.100 0.087 0.000 0.652 158 G HN 0.861 nan 8.290 nan 0.000 0.531 159 A N 0.502 123.107 122.820 -0.358 0.000 2.304 159 A HA 0.794 5.113 4.320 -0.002 0.000 0.271 159 A C -0.174 177.402 177.584 -0.013 0.000 1.091 159 A CA -0.618 51.190 52.037 -0.382 0.000 0.812 159 A CB 0.925 19.577 19.000 -0.580 0.000 1.056 159 A HN 0.126 nan 8.150 nan 0.000 0.489 160 P HA 0.019 nan 4.420 nan 0.000 0.240 160 P C -0.403 176.807 177.300 -0.150 0.000 1.190 160 P CA 0.830 63.962 63.100 0.053 0.000 0.781 160 P CB -0.053 31.677 31.700 0.050 0.000 0.931 161 N N -1.788 116.587 118.700 -0.542 0.000 3.277 161 N HA 0.408 5.147 4.740 -0.002 0.000 0.278 161 N C -0.208 174.587 175.510 -1.193 0.000 1.544 161 N CA -0.660 51.684 53.050 -1.176 0.000 0.869 161 N CB -0.171 38.015 38.487 -0.501 0.000 1.584 161 N HN -0.239 nan 8.380 nan 0.000 0.564 162 A N -1.084 121.162 122.820 -0.957 0.000 2.307 162 A HA 0.185 4.504 4.320 -0.002 0.000 0.218 162 A C -0.039 177.444 177.584 -0.168 0.000 1.228 162 A CA -0.098 51.688 52.037 -0.418 0.000 0.857 162 A CB -0.593 18.130 19.000 -0.463 0.000 0.897 162 A HN 0.452 nan 8.150 nan 0.000 0.495 163 K N 0.303 120.618 120.400 -0.143 0.000 2.412 163 K HA 0.396 4.714 4.320 -0.002 0.000 0.281 163 K C -1.049 175.569 176.600 0.031 0.000 1.027 163 K CA 0.186 56.446 56.287 -0.044 0.000 0.989 163 K CB 1.096 33.582 32.500 -0.023 0.000 0.935 163 K HN 0.055 nan 8.250 nan 0.000 0.475 164 V N 1.794 121.724 119.914 0.027 0.000 2.668 164 V HA 0.244 4.363 4.120 -0.002 0.000 0.304 164 V C 0.677 176.811 176.094 0.066 0.000 1.071 164 V CA -0.644 61.684 62.300 0.047 0.000 0.894 164 V CB 1.790 33.599 31.823 -0.024 0.000 1.008 164 V HN 1.051 nan 8.190 nan 0.000 0.425 165 G N 2.761 111.629 108.800 0.114 0.000 2.651 165 G HA2 0.378 4.337 3.960 -0.002 0.000 0.207 165 G HA3 0.378 4.337 3.960 -0.002 0.000 0.207 165 G C 0.369 175.336 174.900 0.112 0.000 1.131 165 G CA 0.834 45.995 45.100 0.102 0.000 0.816 165 G HN 0.887 nan 8.290 nan 0.000 0.534 166 S N -1.167 114.647 115.700 0.190 0.000 2.570 166 S HA 0.740 5.209 4.470 -0.002 0.000 0.270 166 S C -1.502 173.315 174.600 0.361 0.000 1.149 166 S CA -0.809 57.528 58.200 0.228 0.000 0.837 166 S CB 1.942 65.224 63.200 0.137 0.000 1.124 166 S HN 0.103 nan 8.310 nan 0.000 0.465 167 L N 1.122 122.574 121.223 0.382 0.000 2.409 167 L HA 0.674 5.013 4.340 -0.002 0.000 0.272 167 L C -0.318 176.865 176.870 0.522 0.000 0.980 167 L CA -0.552 54.521 54.840 0.389 0.000 0.826 167 L CB 2.191 44.379 42.059 0.215 0.000 1.268 167 L HN 0.787 nan 8.230 nan 0.000 0.407 168 R N 2.782 123.524 120.500 0.403 0.000 2.561 168 R HA 0.538 4.877 4.340 -0.002 0.000 0.297 168 R C -0.791 175.389 176.300 -0.200 0.000 0.969 168 R CA -0.807 55.335 56.100 0.070 0.000 0.879 168 R CB 1.623 31.728 30.300 -0.324 0.000 1.178 168 R HN 0.597 nan 8.270 nan 0.000 0.445 169 R N 2.026 122.149 120.500 -0.628 0.000 2.491 169 R HA 0.159 4.498 4.340 -0.002 0.000 0.283 169 R C -0.401 175.454 176.300 -0.743 0.000 1.072 169 R CA -0.322 55.034 56.100 -1.239 0.000 1.048 169 R CB 1.086 30.312 30.300 -1.790 0.000 0.983 169 R HN 0.261 nan 8.270 nan 0.000 0.450 170 V N 6.100 125.681 119.914 -0.555 0.000 2.372 170 V HA 0.224 4.343 4.120 -0.002 0.000 0.261 170 V C 0.279 176.362 176.094 -0.019 0.000 1.055 170 V CA 0.122 62.248 62.300 -0.290 0.000 0.930 170 V CB 0.214 31.890 31.823 -0.245 0.000 1.031 170 V HN 0.707 nan 8.190 nan 0.000 0.479 171 M N 2.144 121.780 119.600 0.059 0.000 2.433 171 M HA 0.639 5.118 4.480 -0.002 0.000 0.290 171 M C -1.030 175.376 176.300 0.176 0.000 1.173 171 M CA -0.815 54.566 55.300 0.134 0.000 0.905 171 M CB 2.073 34.705 32.600 0.053 0.000 1.692 171 M HN 0.240 nan 8.290 nan 0.000 0.462 172 D N 1.551 122.045 120.400 0.157 0.000 2.361 172 D HA 0.305 4.944 4.640 -0.002 0.000 0.239 172 D C -0.315 176.061 176.300 0.127 0.000 1.200 172 D CA -0.142 53.939 54.000 0.134 0.000 0.915 172 D CB 1.006 41.867 40.800 0.102 0.000 1.170 172 D HN 0.625 nan 8.370 nan 0.000 0.444 176 L N 3.656 124.423 121.223 -0.760 0.000 2.511 176 L HA 0.883 5.222 4.340 -0.002 0.000 0.173 176 L C 0.155 176.556 176.870 -0.781 0.000 1.160 176 L CA 1.743 56.187 54.840 -0.659 0.000 0.964 176 L CB 0.271 42.171 42.059 -0.265 0.000 1.892 176 L HN 1.071 nan 8.230 nan 0.000 0.497 177 E N 0.000 119.921 120.200 -0.464 0.000 2.725 177 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 177 E CA 0.000 nan 56.400 nan 0.000 0.976 177 E CB 0.000 nan 29.700 nan 0.000 0.812 177 E HN 0.000 nan 8.360 nan 0.000 0.440