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 1rcd_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQVRQNFHQD CEAGLNRTVN LKFHSSYVYL SMASYFNRDD VALSNFAKFF DATA SEQUENCE RERSEEEKEH AEKLIEYQNQ RGGRVFLQSV EKPERDDWAN GLEALQTALK DATA SEQUENCE LQKSVNQALL DLHAVAADKS DPHMTDFLES PYLSESVETI KKLGDHITSL DATA SEQUENCE KKLWSSHPGM AEYLFNKHTL G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.588 174.600 -0.020 0.000 1.055 2 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 2 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 3 Q N 2.936 122.720 119.800 -0.027 0.000 2.364 3 Q HA 0.011 4.350 4.340 -0.001 0.000 0.207 3 Q C 1.054 177.030 176.000 -0.041 0.000 0.970 3 Q CA 1.716 57.501 55.803 -0.029 0.000 0.888 3 Q CB -0.174 28.546 28.738 -0.029 0.000 0.951 3 Q HN 0.471 nan 8.270 nan 0.000 0.469 4 V N 0.598 120.478 119.914 -0.055 0.000 3.174 4 V HA 0.011 4.130 4.120 -0.001 0.000 0.254 4 V C 1.277 177.316 176.094 -0.092 0.000 1.120 4 V CA 0.177 62.427 62.300 -0.082 0.000 1.114 4 V CB -0.200 31.558 31.823 -0.107 0.000 0.756 4 V HN 0.282 nan 8.190 nan 0.000 0.467 5 R N 1.719 122.183 120.500 -0.060 0.000 2.484 5 R HA 0.143 4.482 4.340 -0.001 0.000 0.293 5 R C -0.126 176.166 176.300 -0.013 0.000 1.023 5 R CA 0.519 56.602 56.100 -0.028 0.000 1.037 5 R CB 0.121 30.442 30.300 0.034 0.000 0.951 5 R HN 0.440 nan 8.270 nan 0.000 0.418 6 Q N 3.652 123.448 119.800 -0.006 0.000 2.313 6 Q HA 0.058 4.397 4.340 -0.001 0.000 0.260 6 Q C -1.106 174.925 176.000 0.051 0.000 0.972 6 Q CA -0.564 55.244 55.803 0.008 0.000 0.886 6 Q CB 1.191 29.912 28.738 -0.029 0.000 1.373 6 Q HN 0.789 nan 8.270 nan 0.000 0.416 7 N N 2.224 120.972 118.700 0.080 0.000 2.735 7 N HA -0.225 4.515 4.740 -0.001 0.000 0.248 7 N C -1.987 173.657 175.510 0.223 0.000 1.083 7 N CA 0.842 53.961 53.050 0.116 0.000 0.703 7 N CB -0.825 37.714 38.487 0.086 0.000 1.005 7 N HN 0.455 nan 8.380 nan 0.000 0.550 8 F N 1.448 121.402 119.950 0.007 0.000 2.366 8 F HA 0.368 4.895 4.527 -0.001 0.000 0.366 8 F C 0.355 176.176 175.800 0.035 0.000 1.096 8 F CA -1.212 56.800 58.000 0.020 0.000 1.060 8 F CB 0.419 39.399 39.000 -0.034 0.000 1.282 8 F HN 0.178 nan 8.300 nan 0.000 0.450 9 H N 3.563 122.483 119.070 -0.250 0.000 2.652 9 H HA 0.099 4.655 4.556 -0.001 0.000 0.349 9 H C 1.452 176.528 175.328 -0.420 0.000 1.099 9 H CA 0.716 56.612 56.048 -0.254 0.000 1.417 9 H CB 1.149 30.823 29.762 -0.145 0.000 1.457 9 H HN 0.767 nan 8.280 nan 0.000 0.568 10 Q N 2.680 122.176 119.800 -0.506 0.000 2.152 10 Q HA -0.237 4.102 4.340 -0.001 0.000 0.206 10 Q C 0.660 176.602 176.000 -0.096 0.000 0.985 10 Q CA 2.144 57.776 55.803 -0.285 0.000 0.863 10 Q CB 0.102 28.675 28.738 -0.275 0.000 0.904 10 Q HN 0.785 nan 8.270 nan 0.000 0.422 11 D N -0.128 120.377 120.400 0.175 0.000 2.178 11 D HA -0.109 4.531 4.640 -0.001 0.000 0.202 11 D C 1.895 178.185 176.300 -0.016 0.000 0.974 11 D CA 1.076 55.128 54.000 0.087 0.000 0.841 11 D CB -0.388 40.464 40.800 0.086 0.000 0.953 11 D HN 0.328 nan 8.370 nan 0.000 0.478 12 C N 0.463 119.710 119.300 -0.088 0.000 2.457 12 C HA -0.024 4.436 4.460 -0.001 0.000 0.278 12 C C 2.565 177.465 174.990 -0.150 0.000 1.309 12 C CA 0.103 59.052 59.018 -0.115 0.000 1.735 12 C CB -0.603 27.057 27.740 -0.132 0.000 1.992 12 C HN 0.426 nan 8.230 nan 0.000 0.493 13 E N 1.351 121.307 120.200 -0.406 0.000 2.051 13 E HA -0.194 4.156 4.350 -0.001 0.000 0.192 13 E C 2.192 178.807 176.600 0.025 0.000 0.991 13 E CA 1.455 57.747 56.400 -0.179 0.000 0.799 13 E CB -0.165 29.384 29.700 -0.252 0.000 0.748 13 E HN 0.576 nan 8.360 nan 0.000 0.449 14 A N 0.691 123.503 122.820 -0.013 0.000 1.898 14 A HA -0.049 4.270 4.320 -0.001 0.000 0.216 14 A C 2.432 180.042 177.584 0.043 0.000 1.181 14 A CA 1.579 53.630 52.037 0.023 0.000 0.620 14 A CB -1.131 17.865 19.000 -0.007 0.000 0.819 14 A HN 0.455 nan 8.150 nan 0.000 0.442 15 G N -0.366 108.454 108.800 0.034 0.000 2.422 15 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.218 15 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.218 15 G C 1.438 176.381 174.900 0.071 0.000 1.146 15 G CA 1.172 46.300 45.100 0.046 0.000 0.769 15 G HN 0.368 nan 8.290 nan 0.000 0.547 16 L N 1.281 122.566 121.223 0.104 0.000 2.017 16 L HA -0.006 4.333 4.340 -0.001 0.000 0.208 16 L C 2.403 179.344 176.870 0.120 0.000 1.073 16 L CA 1.539 56.460 54.840 0.135 0.000 0.745 16 L CB -0.730 41.469 42.059 0.233 0.000 0.894 16 L HN 0.109 nan 8.230 nan 0.000 0.432 17 N N -0.613 118.168 118.700 0.135 0.000 2.166 17 N HA -0.202 4.537 4.740 -0.001 0.000 0.186 17 N C 2.000 177.581 175.510 0.119 0.000 1.019 17 N CA 1.047 54.184 53.050 0.147 0.000 0.856 17 N CB -0.310 38.290 38.487 0.188 0.000 0.993 17 N HN 0.359 nan 8.380 nan 0.000 0.426 18 R N 0.573 121.128 120.500 0.091 0.000 2.092 18 R HA -0.029 4.310 4.340 -0.001 0.000 0.231 18 R C 1.409 177.752 176.300 0.071 0.000 1.119 18 R CA 1.409 57.553 56.100 0.074 0.000 0.970 18 R CB -0.185 30.146 30.300 0.052 0.000 0.864 18 R HN 0.121 nan 8.270 nan 0.000 0.440 19 T N 0.842 115.432 114.554 0.061 0.000 2.867 19 T HA -0.103 4.246 4.350 -0.001 0.000 0.268 19 T C 1.793 176.506 174.700 0.022 0.000 1.057 19 T CA 1.236 63.360 62.100 0.041 0.000 1.136 19 T CB -0.185 68.697 68.868 0.022 0.000 0.874 19 T HN 0.300 nan 8.240 nan 0.000 0.466 20 V N 1.752 121.680 119.914 0.024 0.000 2.515 20 V HA -0.125 3.995 4.120 -0.001 0.000 0.250 20 V C 2.077 178.177 176.094 0.010 0.000 1.058 20 V CA 1.927 64.196 62.300 -0.052 0.000 1.064 20 V CB -0.714 31.100 31.823 -0.015 0.000 0.675 20 V HN 0.474 nan 8.190 nan 0.000 0.461 21 N N -0.010 118.778 118.700 0.148 0.000 2.142 21 N HA -0.141 4.598 4.740 -0.001 0.000 0.186 21 N C 2.028 177.667 175.510 0.214 0.000 1.023 21 N CA 1.871 55.065 53.050 0.239 0.000 0.852 21 N CB -0.170 38.423 38.487 0.176 0.000 0.998 21 N HN 0.608 nan 8.380 nan 0.000 0.424 22 L N 1.363 122.669 121.223 0.138 0.000 2.012 22 L HA -0.172 4.167 4.340 -0.001 0.000 0.210 22 L C 2.308 179.273 176.870 0.157 0.000 1.073 22 L CA 1.381 56.310 54.840 0.147 0.000 0.748 22 L CB -0.305 41.812 42.059 0.096 0.000 0.891 22 L HN 0.146 nan 8.230 nan 0.000 0.431 23 K N -0.405 120.034 120.400 0.064 0.000 2.097 23 K HA -0.168 4.152 4.320 -0.001 0.000 0.206 23 K C 1.963 178.585 176.600 0.036 0.000 1.049 23 K CA 1.332 57.625 56.287 0.010 0.000 0.933 23 K CB -0.469 31.970 32.500 -0.102 0.000 0.717 23 K HN 0.225 nan 8.250 nan 0.000 0.442 24 F N 0.321 120.347 119.950 0.127 0.000 2.186 24 F HA -0.135 4.391 4.527 -0.001 0.000 0.299 24 F C 2.532 178.418 175.800 0.143 0.000 1.090 24 F CA 1.258 59.320 58.000 0.104 0.000 1.307 24 F CB -0.912 38.130 39.000 0.070 0.000 1.019 24 F HN 0.260 nan 8.300 nan 0.000 0.489 25 H N -0.525 118.713 119.070 0.279 0.000 2.353 25 H HA -0.097 4.459 4.556 -0.001 0.000 0.300 25 H C 2.276 177.716 175.328 0.188 0.000 1.090 25 H CA 1.990 58.180 56.048 0.236 0.000 1.327 25 H CB -0.179 29.684 29.762 0.170 0.000 1.383 25 H HN 0.035 nan 8.280 nan 0.000 0.508 26 S N -0.919 114.820 115.700 0.064 0.000 2.368 26 S HA -0.216 4.254 4.470 -0.001 0.000 0.225 26 S C 2.358 176.973 174.600 0.025 0.000 1.030 26 S CA 1.151 59.322 58.200 -0.048 0.000 0.999 26 S CB -0.542 62.700 63.200 0.069 0.000 0.844 26 S HN 0.539 nan 8.310 nan 0.000 0.459 27 S N 0.183 115.986 115.700 0.172 0.000 2.359 27 S HA -0.166 4.304 4.470 -0.001 0.000 0.224 27 S C 1.767 176.516 174.600 0.248 0.000 1.035 27 S CA 1.126 59.470 58.200 0.239 0.000 1.018 27 S CB -0.520 62.825 63.200 0.242 0.000 0.876 27 S HN 0.556 nan 8.310 nan 0.000 0.448 28 Y N 2.047 122.368 120.300 0.036 0.000 2.181 28 Y HA -0.051 4.498 4.550 -0.001 0.000 0.288 28 Y C 2.409 178.264 175.900 -0.076 0.000 1.146 28 Y CA 0.819 58.918 58.100 -0.000 0.000 1.164 28 Y CB -0.918 37.543 38.460 0.002 0.000 0.982 28 Y HN 0.125 nan 8.280 nan 0.000 0.515 29 V N -0.944 118.873 119.914 -0.160 0.000 2.295 29 V HA -0.329 3.790 4.120 -0.001 0.000 0.246 29 V C 2.063 177.922 176.094 -0.392 0.000 1.049 29 V CA 2.018 64.110 62.300 -0.346 0.000 1.024 29 V CB -0.980 30.532 31.823 -0.518 0.000 0.648 29 V HN 0.299 nan 8.190 nan 0.000 0.447 30 Y N -0.572 119.609 120.300 -0.198 0.000 2.224 30 Y HA -0.180 4.370 4.550 -0.000 0.000 0.289 30 Y C 2.169 178.023 175.900 -0.076 0.000 1.146 30 Y CA 1.375 59.364 58.100 -0.186 0.000 1.182 30 Y CB -0.665 37.754 38.460 -0.067 0.000 0.983 30 Y HN 0.191 nan 8.280 nan 0.000 0.524 31 L N -0.881 120.442 121.223 0.168 0.000 2.046 31 L HA -0.192 4.147 4.340 -0.001 0.000 0.208 31 L C 2.590 179.535 176.870 0.126 0.000 1.077 31 L CA 2.091 57.035 54.840 0.173 0.000 0.747 31 L CB -1.104 41.096 42.059 0.235 0.000 0.896 31 L HN 0.176 nan 8.230 nan 0.000 0.432 32 S N -1.009 114.718 115.700 0.047 0.000 2.356 32 S HA -0.242 4.228 4.470 -0.001 0.000 0.223 32 S C 2.037 176.729 174.600 0.154 0.000 1.032 32 S CA 1.837 60.108 58.200 0.119 0.000 1.005 32 S CB -0.253 63.058 63.200 0.185 0.000 0.867 32 S HN 0.524 nan 8.310 nan 0.000 0.449 33 M N 0.859 120.330 119.600 -0.215 0.000 2.086 33 M HA -0.069 4.410 4.480 -0.001 0.000 0.261 33 M C 2.528 179.014 176.300 0.309 0.000 1.067 33 M CA 1.561 56.649 55.300 -0.353 0.000 1.116 33 M CB -0.629 31.383 32.600 -0.980 0.000 1.348 33 M HN 0.499 nan 8.290 nan 0.000 0.407 34 A N -0.077 122.950 122.820 0.346 0.000 1.883 34 A HA -0.184 4.136 4.320 -0.001 0.000 0.217 34 A C 2.263 180.069 177.584 0.369 0.000 1.186 34 A CA 2.373 54.683 52.037 0.455 0.000 0.624 34 A CB -0.928 18.263 19.000 0.319 0.000 0.822 34 A HN 0.488 nan 8.150 nan 0.000 0.444 35 S N -1.754 114.107 115.700 0.268 0.000 2.382 35 S HA -0.169 4.300 4.470 -0.001 0.000 0.228 35 S C 1.817 176.532 174.600 0.192 0.000 1.027 35 S CA 1.414 59.737 58.200 0.206 0.000 0.991 35 S CB -0.587 62.716 63.200 0.171 0.000 0.823 35 S HN 0.699 nan 8.310 nan 0.000 0.469 36 Y N 1.499 121.858 120.300 0.098 0.000 2.181 36 Y HA -0.134 4.415 4.550 -0.001 0.000 0.288 36 Y C 1.536 177.340 175.900 -0.160 0.000 1.146 36 Y CA 1.299 59.371 58.100 -0.046 0.000 1.164 36 Y CB -0.464 37.971 38.460 -0.041 0.000 0.982 36 Y HN 0.199 nan 8.280 nan 0.000 0.515 37 F N 0.100 120.160 119.950 0.183 0.000 2.699 37 F HA -0.060 4.467 4.527 -0.001 0.000 0.298 37 F C 1.704 177.529 175.800 0.042 0.000 1.154 37 F CA 0.730 58.787 58.000 0.095 0.000 1.457 37 F CB -0.341 38.841 39.000 0.303 0.000 1.106 37 F HN 0.108 nan 8.300 nan 0.000 0.585 38 N N 0.118 118.910 118.700 0.153 0.000 2.336 38 N HA 0.048 4.787 4.740 -0.001 0.000 0.189 38 N C 0.299 175.822 175.510 0.021 0.000 1.113 38 N CA 0.097 53.211 53.050 0.106 0.000 0.858 38 N CB 0.090 38.650 38.487 0.120 0.000 0.970 38 N HN 0.161 nan 8.380 nan 0.000 0.471 39 R N 1.597 122.054 120.500 -0.071 0.000 2.623 39 R HA -0.020 4.319 4.340 -0.001 0.000 0.271 39 R C 1.320 177.576 176.300 -0.073 0.000 1.043 39 R CA 0.096 56.134 56.100 -0.103 0.000 1.083 39 R CB 0.548 30.710 30.300 -0.229 0.000 0.974 39 R HN 0.308 nan 8.270 nan 0.000 0.436 40 D N 2.141 122.516 120.400 -0.042 0.000 2.263 40 D HA -0.196 4.444 4.640 -0.001 0.000 0.208 40 D C 0.351 176.632 176.300 -0.032 0.000 0.971 40 D CA 1.173 55.160 54.000 -0.022 0.000 0.867 40 D CB 0.028 40.822 40.800 -0.010 0.000 0.929 40 D HN 0.613 nan 8.370 nan 0.000 0.492 41 D N 0.403 120.765 120.400 -0.064 0.000 2.328 41 D HA -0.001 4.639 4.640 -0.001 0.000 0.221 41 D C 1.621 177.867 176.300 -0.089 0.000 1.072 41 D CA -0.139 53.823 54.000 -0.062 0.000 0.850 41 D CB 0.595 41.361 40.800 -0.057 0.000 0.922 41 D HN 0.275 nan 8.370 nan 0.000 0.516 42 V N 0.120 119.960 119.914 -0.124 0.000 3.029 42 V HA 0.353 4.473 4.120 -0.001 0.000 0.230 42 V C 1.115 177.215 176.094 0.009 0.000 1.254 42 V CA 0.301 62.521 62.300 -0.133 0.000 1.276 42 V CB -0.517 31.047 31.823 -0.431 0.000 1.080 42 V HN 0.303 nan 8.190 nan 0.000 0.495 43 A N 1.020 123.853 122.820 0.021 0.000 2.466 43 A HA -0.212 4.107 4.320 -0.001 0.000 0.295 43 A C 0.006 177.674 177.584 0.141 0.000 1.465 43 A CA 0.951 53.037 52.037 0.082 0.000 0.744 43 A CB -1.967 17.071 19.000 0.063 0.000 1.098 43 A HN 0.498 nan 8.150 nan 0.000 0.402 44 L N 0.972 122.326 121.223 0.219 0.000 2.502 44 L HA 0.230 4.569 4.340 -0.001 0.000 0.247 44 L C 1.695 178.726 176.870 0.268 0.000 1.180 44 L CA 0.132 55.120 54.840 0.248 0.000 0.956 44 L CB 1.026 43.224 42.059 0.231 0.000 1.282 44 L HN 0.738 nan 8.230 nan 0.000 0.470 45 S N 0.093 115.894 115.700 0.168 0.000 2.387 45 S HA -0.250 4.220 4.470 -0.001 0.000 0.230 45 S C 1.261 175.926 174.600 0.107 0.000 1.035 45 S CA 1.900 60.179 58.200 0.132 0.000 1.014 45 S CB -0.370 62.873 63.200 0.072 0.000 0.836 45 S HN 0.726 nan 8.310 nan 0.000 0.466 46 N N 0.046 118.782 118.700 0.061 0.000 2.409 46 N HA 0.193 4.932 4.740 -0.001 0.000 0.179 46 N C 1.176 176.634 175.510 -0.087 0.000 1.032 46 N CA 0.899 53.923 53.050 -0.044 0.000 0.898 46 N CB -0.236 38.158 38.487 -0.155 0.000 0.971 46 N HN 0.336 nan 8.380 nan 0.000 0.441 47 F N 1.394 121.252 119.950 -0.153 0.000 2.163 47 F HA 0.020 4.546 4.527 -0.001 0.000 0.297 47 F C 2.443 178.172 175.800 -0.118 0.000 1.094 47 F CA 0.801 58.606 58.000 -0.325 0.000 1.290 47 F CB -0.417 38.190 39.000 -0.656 0.000 1.017 47 F HN 0.003 nan 8.300 nan 0.000 0.483 48 A N 0.020 123.030 122.820 0.317 0.000 1.883 48 A HA -0.269 4.051 4.320 -0.001 0.000 0.217 48 A C 2.289 180.008 177.584 0.224 0.000 1.186 48 A CA 2.028 54.296 52.037 0.386 0.000 0.624 48 A CB -0.831 18.373 19.000 0.339 0.000 0.822 48 A HN 0.328 nan 8.150 nan 0.000 0.444 49 K N -1.508 118.964 120.400 0.120 0.000 2.032 49 K HA -0.207 4.113 4.320 -0.001 0.000 0.209 49 K C 1.876 178.482 176.600 0.011 0.000 1.048 49 K CA 1.883 58.202 56.287 0.053 0.000 0.927 49 K CB -0.393 32.117 32.500 0.017 0.000 0.712 49 K HN 0.394 nan 8.250 nan 0.000 0.441 50 F N 0.998 120.817 119.950 -0.218 0.000 2.095 50 F HA -0.201 4.326 4.527 -0.001 0.000 0.298 50 F C 1.704 177.325 175.800 -0.298 0.000 1.104 50 F CA 1.550 59.339 58.000 -0.351 0.000 1.232 50 F CB -0.438 38.194 39.000 -0.613 0.000 0.987 50 F HN -0.020 nan 8.300 nan 0.000 0.475 51 F N 0.260 120.146 119.950 -0.107 0.000 2.325 51 F HA -0.014 4.512 4.527 -0.001 0.000 0.299 51 F C 2.522 178.220 175.800 -0.170 0.000 1.090 51 F CA 1.206 59.096 58.000 -0.185 0.000 1.392 51 F CB -1.055 38.031 39.000 0.144 0.000 1.053 51 F HN -0.092 nan 8.300 nan 0.000 0.521 52 R N 0.911 121.462 120.500 0.086 0.000 2.075 52 R HA -0.121 4.219 4.340 -0.001 0.000 0.232 52 R C 1.951 178.213 176.300 -0.063 0.000 1.126 52 R CA 1.642 57.774 56.100 0.052 0.000 0.963 52 R CB -0.414 29.928 30.300 0.070 0.000 0.858 52 R HN 0.308 nan 8.270 nan 0.000 0.435 53 E N -0.442 119.665 120.200 -0.156 0.000 2.077 53 E HA -0.158 4.191 4.350 -0.001 0.000 0.193 53 E C 2.052 178.460 176.600 -0.319 0.000 0.989 53 E CA 0.818 57.093 56.400 -0.209 0.000 0.800 53 E CB -0.014 29.556 29.700 -0.215 0.000 0.746 53 E HN 0.152 nan 8.360 nan 0.000 0.452 54 R N 0.520 120.696 120.500 -0.541 0.000 2.081 54 R HA -0.087 4.253 4.340 -0.001 0.000 0.235 54 R C 2.492 178.505 176.300 -0.478 0.000 1.131 54 R CA 0.994 56.641 56.100 -0.754 0.000 0.960 54 R CB -1.075 28.315 30.300 -1.517 0.000 0.856 54 R HN 0.101 nan 8.270 nan 0.000 0.436 55 S N 0.853 116.410 115.700 -0.237 0.000 2.353 55 S HA -0.148 4.321 4.470 -0.001 0.000 0.222 55 S C 1.698 176.297 174.600 -0.000 0.000 1.035 55 S CA 1.217 59.437 58.200 0.033 0.000 1.025 55 S CB 0.021 63.294 63.200 0.121 0.000 0.902 55 S HN 0.224 nan 8.310 nan 0.000 0.440 56 E N 0.883 121.058 120.200 -0.042 0.000 2.110 56 E HA -0.095 4.254 4.350 -0.001 0.000 0.193 56 E C 2.227 178.779 176.600 -0.079 0.000 0.988 56 E CA 0.813 57.195 56.400 -0.029 0.000 0.804 56 E CB -0.393 29.289 29.700 -0.029 0.000 0.745 56 E HN 0.558 nan 8.360 nan 0.000 0.458 57 E N 0.699 120.796 120.200 -0.171 0.000 2.077 57 E HA -0.157 4.192 4.350 -0.001 0.000 0.193 57 E C 1.903 178.252 176.600 -0.418 0.000 0.989 57 E CA 0.701 56.928 56.400 -0.288 0.000 0.800 57 E CB 0.074 29.566 29.700 -0.348 0.000 0.746 57 E HN 0.256 nan 8.360 nan 0.000 0.452 58 E N 0.743 120.785 120.200 -0.264 0.000 2.110 58 E HA -0.162 4.188 4.350 -0.001 0.000 0.193 58 E C 1.999 178.559 176.600 -0.065 0.000 0.988 58 E CA 0.651 56.960 56.400 -0.152 0.000 0.804 58 E CB -0.216 29.508 29.700 0.040 0.000 0.745 58 E HN 0.209 nan 8.360 nan 0.000 0.458 59 K N 1.295 121.695 120.400 -0.001 0.000 2.026 59 K HA -0.198 4.122 4.320 -0.001 0.000 0.208 59 K C 2.085 178.713 176.600 0.047 0.000 1.048 59 K CA 1.713 58.044 56.287 0.073 0.000 0.929 59 K CB -0.027 32.567 32.500 0.155 0.000 0.713 59 K HN 0.196 nan 8.250 nan 0.000 0.439 60 E N -0.678 119.548 120.200 0.044 0.000 2.153 60 E HA -0.216 4.133 4.350 -0.001 0.000 0.194 60 E C 1.708 178.432 176.600 0.206 0.000 0.988 60 E CA 1.282 57.745 56.400 0.105 0.000 0.811 60 E CB -0.441 29.313 29.700 0.089 0.000 0.746 60 E HN 0.552 nan 8.360 nan 0.000 0.466 61 H N 0.464 119.568 119.070 0.057 0.000 2.353 61 H HA -0.020 4.536 4.556 -0.001 0.000 0.300 61 H C 2.325 177.652 175.328 -0.002 0.000 1.090 61 H CA 0.737 56.866 56.048 0.136 0.000 1.327 61 H CB 0.064 29.918 29.762 0.153 0.000 1.383 61 H HN 0.385 nan 8.280 nan 0.000 0.508 62 A N 1.375 124.172 122.820 -0.038 0.000 1.908 62 A HA -0.222 4.098 4.320 -0.001 0.000 0.218 62 A C 2.109 179.593 177.584 -0.167 0.000 1.181 62 A CA 1.842 53.673 52.037 -0.343 0.000 0.627 62 A CB -0.373 17.942 19.000 -1.141 0.000 0.818 62 A HN 0.486 nan 8.150 nan 0.000 0.445 63 E N -0.386 119.799 120.200 -0.024 0.000 2.150 63 E HA -0.157 4.192 4.350 -0.001 0.000 0.193 63 E C 2.002 178.678 176.600 0.127 0.000 0.985 63 E CA 1.158 57.617 56.400 0.097 0.000 0.814 63 E CB -0.126 29.657 29.700 0.139 0.000 0.752 63 E HN 0.591 nan 8.360 nan 0.000 0.466 64 K N 0.504 121.004 120.400 0.167 0.000 2.155 64 K HA -0.051 4.269 4.320 -0.001 0.000 0.203 64 K C 2.134 178.899 176.600 0.274 0.000 1.052 64 K CA 0.640 57.078 56.287 0.251 0.000 0.948 64 K CB 0.027 32.737 32.500 0.351 0.000 0.728 64 K HN 0.102 nan 8.250 nan 0.000 0.448 65 L N 0.712 122.031 121.223 0.160 0.000 2.093 65 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 65 L C 2.268 179.218 176.870 0.132 0.000 1.085 65 L CA 0.989 55.909 54.840 0.133 0.000 0.755 65 L CB -0.352 41.708 42.059 0.002 0.000 0.904 65 L HN 0.152 nan 8.230 nan 0.000 0.435 66 I N -0.139 120.492 120.570 0.101 0.000 2.226 66 I HA -0.296 3.874 4.170 -0.001 0.000 0.245 66 I C 2.636 178.793 176.117 0.066 0.000 1.100 66 I CA 1.400 62.755 61.300 0.091 0.000 1.374 66 I CB -0.218 37.845 38.000 0.105 0.000 1.057 66 I HN 0.351 nan 8.210 nan 0.000 0.413 67 E N 0.395 120.646 120.200 0.086 0.000 2.110 67 E HA -0.293 4.056 4.350 -0.001 0.000 0.193 67 E C 2.236 178.835 176.600 -0.002 0.000 0.988 67 E CA 1.305 57.738 56.400 0.055 0.000 0.804 67 E CB -0.149 29.613 29.700 0.103 0.000 0.745 67 E HN 0.491 nan 8.360 nan 0.000 0.458 68 Y N 1.197 121.423 120.300 -0.123 0.000 2.242 68 Y HA -0.234 4.316 4.550 -0.001 0.000 0.291 68 Y C 2.379 178.099 175.900 -0.300 0.000 1.137 68 Y CA 2.087 59.982 58.100 -0.342 0.000 1.181 68 Y CB -0.260 37.752 38.460 -0.746 0.000 0.989 68 Y HN 0.093 nan 8.280 nan 0.000 0.527 69 Q N 0.667 120.396 119.800 -0.119 0.000 2.061 69 Q HA -0.220 4.119 4.340 -0.001 0.000 0.204 69 Q C 1.937 177.809 176.000 -0.214 0.000 0.984 69 Q CA 2.283 58.024 55.803 -0.103 0.000 0.846 69 Q CB -0.468 28.308 28.738 0.064 0.000 0.902 69 Q HN 0.394 nan 8.270 nan 0.000 0.421 70 N N -0.113 118.490 118.700 -0.161 0.000 2.166 70 N HA -0.176 4.564 4.740 -0.001 0.000 0.186 70 N C 1.522 176.889 175.510 -0.239 0.000 1.019 70 N CA 1.324 54.281 53.050 -0.156 0.000 0.856 70 N CB -0.269 38.161 38.487 -0.095 0.000 0.993 70 N HN 0.478 nan 8.380 nan 0.000 0.426 71 Q N 0.382 119.986 119.800 -0.326 0.000 2.124 71 Q HA -0.055 4.285 4.340 -0.001 0.000 0.202 71 Q C 1.072 176.771 176.000 -0.502 0.000 0.977 71 Q CA 1.038 56.616 55.803 -0.374 0.000 0.850 71 Q CB 0.213 28.715 28.738 -0.394 0.000 0.901 71 Q HN 0.119 nan 8.270 nan 0.000 0.429 72 R N -1.044 119.011 120.500 -0.741 0.000 2.297 72 R HA 0.088 4.428 4.340 -0.001 0.000 0.197 72 R C 1.086 177.062 176.300 -0.540 0.000 0.943 72 R CA 0.829 56.400 56.100 -0.881 0.000 1.038 72 R CB 0.324 29.583 30.300 -1.735 0.000 0.957 72 R HN 0.484 nan 8.270 nan 0.000 0.484 73 G N 0.137 108.740 108.800 -0.329 0.000 2.132 73 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.234 73 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.234 73 G C 0.466 175.368 174.900 0.003 0.000 0.989 73 G CA 0.058 45.079 45.100 -0.132 0.000 0.676 73 G HN 0.591 nan 8.290 nan 0.000 0.522 74 G N -0.904 107.917 108.800 0.035 0.000 2.547 74 G HA2 0.619 4.579 3.960 -0.001 0.000 0.291 74 G HA3 0.619 4.579 3.960 -0.001 0.000 0.291 74 G C -0.168 174.792 174.900 0.101 0.000 1.211 74 G CA -0.706 44.545 45.100 0.253 0.000 0.950 74 G HN 0.300 nan 8.290 nan 0.000 0.504 75 R N -0.246 120.327 120.500 0.122 0.000 2.437 75 R HA 0.351 4.691 4.340 -0.001 0.000 0.310 75 R C -0.649 175.620 176.300 -0.051 0.000 0.955 75 R CA -0.710 55.384 56.100 -0.011 0.000 0.851 75 R CB 1.663 31.948 30.300 -0.024 0.000 1.161 75 R HN 0.288 nan 8.270 nan 0.000 0.446 76 V N 4.337 124.156 119.914 -0.158 0.000 2.572 76 V HA 0.247 4.366 4.120 -0.001 0.000 0.291 76 V C -0.163 175.719 176.094 -0.355 0.000 1.039 76 V CA 0.281 62.515 62.300 -0.109 0.000 1.055 76 V CB 0.090 31.881 31.823 -0.053 0.000 0.969 76 V HN 0.451 nan 8.190 nan 0.000 0.482 77 F N 4.670 124.658 119.950 0.062 0.000 2.553 77 F HA 0.550 5.077 4.527 -0.001 0.000 0.335 77 F C -0.110 175.730 175.800 0.067 0.000 1.148 77 F CA -0.450 57.581 58.000 0.052 0.000 0.963 77 F CB 1.443 40.468 39.000 0.041 0.000 1.217 77 F HN 0.227 nan 8.300 nan 0.000 0.441 78 L N 4.012 125.347 121.223 0.188 0.000 2.334 78 L HA 0.490 4.830 4.340 -0.001 0.000 0.277 78 L C -0.051 176.902 176.870 0.138 0.000 1.075 78 L CA -0.650 54.283 54.840 0.154 0.000 0.804 78 L CB 1.066 43.180 42.059 0.091 0.000 1.174 78 L HN 0.482 nan 8.230 nan 0.000 0.438 79 Q N 0.799 120.674 119.800 0.125 0.000 2.378 79 Q HA 0.448 4.787 4.340 -0.001 0.000 0.276 79 Q C -0.734 175.304 176.000 0.063 0.000 1.083 79 Q CA -0.639 55.219 55.803 0.091 0.000 0.856 79 Q CB 2.415 31.207 28.738 0.090 0.000 1.383 79 Q HN 0.609 nan 8.270 nan 0.000 0.458 80 S N -0.055 115.672 115.700 0.045 0.000 2.568 80 S HA 0.177 4.647 4.470 -0.001 0.000 0.282 80 S C -0.198 174.433 174.600 0.052 0.000 1.338 80 S CA -0.435 57.783 58.200 0.031 0.000 1.045 80 S CB 0.407 63.625 63.200 0.031 0.000 0.873 80 S HN 0.324 nan 8.310 nan 0.000 0.516 81 V N 3.283 123.223 119.914 0.042 0.000 2.348 81 V HA 0.235 4.355 4.120 -0.001 0.000 0.270 81 V C 0.336 176.549 176.094 0.198 0.000 1.037 81 V CA -0.668 61.699 62.300 0.112 0.000 0.872 81 V CB 0.942 32.773 31.823 0.014 0.000 1.002 81 V HN 0.815 nan 8.190 nan 0.000 0.464 82 E N 5.377 125.706 120.200 0.215 0.000 2.414 82 E HA 0.128 4.477 4.350 -0.001 0.000 0.263 82 E C 0.418 177.295 176.600 0.461 0.000 1.000 82 E CA -0.156 56.374 56.400 0.216 0.000 0.914 82 E CB 0.543 30.249 29.700 0.009 0.000 0.948 82 E HN 0.709 nan 8.360 nan 0.000 0.444 83 K N 3.707 124.308 120.400 0.334 0.000 2.230 83 K HA 0.298 4.618 4.320 -0.001 0.000 0.253 83 K C -2.204 174.506 176.600 0.182 0.000 1.008 83 K CA -1.462 54.960 56.287 0.225 0.000 0.910 83 K CB -0.059 32.497 32.500 0.094 0.000 0.994 83 K HN 0.239 nan 8.250 nan 0.000 0.495 84 P HA 0.007 nan 4.420 nan 0.000 0.270 84 P C -0.234 177.101 177.300 0.058 0.000 1.223 84 P CA -0.080 63.045 63.100 0.042 0.000 0.785 84 P CB 0.488 32.211 31.700 0.038 0.000 0.923 85 E N 0.329 120.585 120.200 0.094 0.000 2.204 85 E HA -0.066 4.284 4.350 -0.001 0.000 0.194 85 E C 0.397 176.880 176.600 -0.196 0.000 0.989 85 E CA 1.308 57.702 56.400 -0.009 0.000 0.824 85 E CB -0.048 29.675 29.700 0.039 0.000 0.756 85 E HN 0.346 nan 8.360 nan 0.000 0.477 86 R N -0.720 119.528 120.500 -0.421 0.000 2.836 86 R HA 0.329 4.669 4.340 -0.001 0.000 0.269 86 R C -0.266 175.576 176.300 -0.763 0.000 1.010 86 R CA -0.587 55.061 56.100 -0.754 0.000 0.930 86 R CB 1.425 30.932 30.300 -1.321 0.000 1.218 86 R HN -0.061 nan 8.270 nan 0.000 0.473 87 D N -0.499 119.521 120.400 -0.633 0.000 2.454 87 D HA 0.010 4.649 4.640 -0.001 0.000 0.214 87 D C -0.613 175.379 176.300 -0.513 0.000 1.088 87 D CA 0.704 54.461 54.000 -0.405 0.000 0.855 87 D CB 0.917 41.599 40.800 -0.197 0.000 1.025 87 D HN 0.360 nan 8.370 nan 0.000 0.502 88 D N -0.513 119.433 120.400 -0.756 0.000 2.391 88 D HA 0.098 4.738 4.640 -0.001 0.000 0.245 88 D C -0.441 175.142 176.300 -1.194 0.000 1.069 88 D CA -0.566 52.997 54.000 -0.729 0.000 0.831 88 D CB 1.034 41.640 40.800 -0.323 0.000 1.204 88 D HN -0.044 nan 8.370 nan 0.000 0.503 89 W N 3.409 123.898 121.300 -1.352 0.000 3.223 89 W HA 0.349 5.009 4.660 -0.000 0.000 0.389 89 W C 1.657 177.841 176.519 -0.559 0.000 1.118 89 W CA 0.148 56.961 57.345 -0.887 0.000 1.902 89 W CB 0.088 29.070 29.460 -0.796 0.000 1.094 89 W HN 0.731 nan 8.180 nan 0.000 0.666 90 A N 1.139 123.763 122.820 -0.327 0.000 1.283 90 A HA -0.370 3.949 4.320 -0.001 0.000 0.229 90 A C 0.691 178.394 177.584 0.197 0.000 0.488 90 A CA 2.137 54.175 52.037 0.000 0.000 1.094 90 A CB -1.761 17.248 19.000 0.016 0.000 1.470 90 A HN 0.559 nan 8.150 nan 0.000 0.723 91 N N -2.499 116.352 118.700 0.252 0.000 3.179 91 N HA 0.411 5.151 4.740 -0.001 0.000 0.250 91 N C 0.902 176.680 175.510 0.446 0.000 1.507 91 N CA 0.090 53.375 53.050 0.391 0.000 0.883 91 N CB 0.636 39.375 38.487 0.421 0.000 1.435 91 N HN 1.047 nan 8.380 nan 0.000 0.532 92 G N 0.317 109.313 108.800 0.326 0.000 2.442 92 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.219 92 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.219 92 G C 1.231 176.231 174.900 0.167 0.000 1.141 92 G CA 1.169 46.276 45.100 0.012 0.000 0.763 92 G HN 0.403 nan 8.290 nan 0.000 0.554 93 L N 0.461 121.620 121.223 -0.106 0.000 2.056 93 L HA 0.128 4.467 4.340 -0.001 0.000 0.207 93 L C 2.601 179.396 176.870 -0.124 0.000 1.078 93 L CA 2.442 57.091 54.840 -0.318 0.000 0.749 93 L CB -0.595 40.866 42.059 -0.996 0.000 0.901 93 L HN 0.395 nan 8.230 nan 0.000 0.433 94 E N -0.723 119.442 120.200 -0.059 0.000 2.110 94 E HA -0.209 4.140 4.350 -0.001 0.000 0.193 94 E C 2.100 178.774 176.600 0.124 0.000 0.988 94 E CA 1.133 57.549 56.400 0.027 0.000 0.804 94 E CB -0.145 29.587 29.700 0.054 0.000 0.745 94 E HN 0.604 nan 8.360 nan 0.000 0.458 95 A N 0.494 123.450 122.820 0.227 0.000 1.902 95 A HA -0.150 4.169 4.320 -0.001 0.000 0.217 95 A C 2.043 179.762 177.584 0.225 0.000 1.181 95 A CA 1.001 53.164 52.037 0.210 0.000 0.623 95 A CB -0.547 18.722 19.000 0.447 0.000 0.818 95 A HN 0.292 nan 8.150 nan 0.000 0.443 96 L N -0.108 121.325 121.223 0.350 0.000 2.046 96 L HA -0.200 4.139 4.340 -0.001 0.000 0.208 96 L C 2.671 179.657 176.870 0.193 0.000 1.077 96 L CA 2.074 57.121 54.840 0.346 0.000 0.747 96 L CB -1.049 41.144 42.059 0.224 0.000 0.896 96 L HN 0.490 nan 8.230 nan 0.000 0.432 97 Q N -1.713 118.147 119.800 0.099 0.000 2.124 97 Q HA -0.170 4.169 4.340 -0.001 0.000 0.202 97 Q C 2.003 178.039 176.000 0.061 0.000 0.977 97 Q CA 1.951 57.787 55.803 0.056 0.000 0.850 97 Q CB -0.198 28.544 28.738 0.007 0.000 0.901 97 Q HN 0.489 nan 8.270 nan 0.000 0.429 98 T N 0.697 115.287 114.554 0.060 0.000 2.777 98 T HA -0.118 4.231 4.350 -0.001 0.000 0.266 98 T C 1.903 176.596 174.700 -0.013 0.000 1.040 98 T CA 1.122 63.239 62.100 0.028 0.000 1.141 98 T CB -0.243 68.646 68.868 0.034 0.000 0.868 98 T HN 0.384 nan 8.240 nan 0.000 0.444 99 A N 1.332 124.166 122.820 0.023 0.000 1.902 99 A HA -0.016 4.304 4.320 -0.001 0.000 0.217 99 A C 2.232 179.901 177.584 0.142 0.000 1.181 99 A CA 1.249 53.346 52.037 0.101 0.000 0.623 99 A CB -0.809 18.443 19.000 0.420 0.000 0.818 99 A HN 0.407 nan 8.150 nan 0.000 0.443 100 L N -0.156 121.149 121.223 0.137 0.000 2.046 100 L HA -0.148 4.191 4.340 -0.001 0.000 0.208 100 L C 2.221 179.133 176.870 0.071 0.000 1.077 100 L CA 2.283 57.187 54.840 0.106 0.000 0.747 100 L CB -0.469 41.641 42.059 0.084 0.000 0.896 100 L HN 0.344 nan 8.230 nan 0.000 0.432 101 K N -0.986 119.445 120.400 0.052 0.000 2.057 101 K HA -0.182 4.138 4.320 -0.001 0.000 0.207 101 K C 2.015 178.636 176.600 0.034 0.000 1.049 101 K CA 1.564 57.874 56.287 0.038 0.000 0.931 101 K CB -0.431 32.089 32.500 0.032 0.000 0.714 101 K HN 0.250 nan 8.250 nan 0.000 0.440 102 L N 1.478 122.711 121.223 0.017 0.000 2.017 102 L HA -0.192 4.148 4.340 -0.001 0.000 0.208 102 L C 2.165 179.062 176.870 0.046 0.000 1.073 102 L CA 1.760 56.599 54.840 -0.001 0.000 0.745 102 L CB -0.395 41.593 42.059 -0.119 0.000 0.894 102 L HN 0.134 nan 8.230 nan 0.000 0.432 103 Q N 0.092 119.941 119.800 0.082 0.000 2.124 103 Q HA -0.227 4.113 4.340 -0.001 0.000 0.202 103 Q C 2.229 178.274 176.000 0.075 0.000 0.977 103 Q CA 1.722 57.588 55.803 0.105 0.000 0.850 103 Q CB -0.262 28.553 28.738 0.127 0.000 0.901 103 Q HN 0.604 nan 8.270 nan 0.000 0.429 104 K N 0.447 120.882 120.400 0.060 0.000 2.155 104 K HA -0.053 4.266 4.320 -0.001 0.000 0.203 104 K C 2.285 178.911 176.600 0.044 0.000 1.052 104 K CA 1.258 57.573 56.287 0.046 0.000 0.948 104 K CB 0.003 32.526 32.500 0.037 0.000 0.728 104 K HN 0.194 nan 8.250 nan 0.000 0.448 105 S N 0.431 116.159 115.700 0.047 0.000 2.387 105 S HA -0.065 4.405 4.470 -0.001 0.000 0.226 105 S C 2.124 176.757 174.600 0.054 0.000 1.026 105 S CA 0.700 58.928 58.200 0.046 0.000 0.972 105 S CB -0.412 62.816 63.200 0.048 0.000 0.814 105 S HN -0.012 nan 8.310 nan 0.000 0.477 106 V N 2.941 122.894 119.914 0.066 0.000 2.453 106 V HA -0.106 4.014 4.120 -0.001 0.000 0.247 106 V C 2.742 178.877 176.094 0.067 0.000 1.048 106 V CA 1.954 64.300 62.300 0.076 0.000 1.049 106 V CB -1.239 30.643 31.823 0.098 0.000 0.672 106 V HN 0.544 nan 8.190 nan 0.000 0.457 107 N N 0.406 119.142 118.700 0.061 0.000 2.120 107 N HA -0.230 4.510 4.740 -0.001 0.000 0.188 107 N C 1.867 177.399 175.510 0.036 0.000 1.024 107 N CA 1.765 54.844 53.050 0.047 0.000 0.852 107 N CB -0.237 38.273 38.487 0.038 0.000 1.003 107 N HN 0.410 nan 8.380 nan 0.000 0.424 108 Q N 0.145 119.966 119.800 0.035 0.000 2.084 108 Q HA 0.059 4.398 4.340 -0.001 0.000 0.202 108 Q C 1.856 177.877 176.000 0.035 0.000 0.978 108 Q CA 1.931 57.752 55.803 0.029 0.000 0.844 108 Q CB -0.750 28.005 28.738 0.028 0.000 0.898 108 Q HN 0.443 nan 8.270 nan 0.000 0.426 109 A N -0.042 122.803 122.820 0.041 0.000 1.902 109 A HA -0.130 4.190 4.320 -0.001 0.000 0.217 109 A C 2.105 179.716 177.584 0.045 0.000 1.181 109 A CA 1.431 53.494 52.037 0.042 0.000 0.623 109 A CB -0.739 18.289 19.000 0.047 0.000 0.818 109 A HN 0.449 nan 8.150 nan 0.000 0.443 110 L N -0.769 120.482 121.223 0.047 0.000 2.093 110 L HA -0.144 4.196 4.340 -0.001 0.000 0.208 110 L C 2.515 179.427 176.870 0.071 0.000 1.085 110 L CA 0.845 55.715 54.840 0.051 0.000 0.755 110 L CB -0.498 41.591 42.059 0.049 0.000 0.904 110 L HN 0.368 nan 8.230 nan 0.000 0.435 111 L N -0.549 120.703 121.223 0.049 0.000 2.056 111 L HA -0.205 4.135 4.340 -0.001 0.000 0.207 111 L C 2.197 179.115 176.870 0.079 0.000 1.078 111 L CA 1.002 55.868 54.840 0.045 0.000 0.749 111 L CB -0.547 41.517 42.059 0.008 0.000 0.901 111 L HN 0.258 nan 8.230 nan 0.000 0.433 112 D N -0.074 120.362 120.400 0.059 0.000 2.117 112 D HA -0.171 4.468 4.640 -0.001 0.000 0.198 112 D C 2.051 178.389 176.300 0.063 0.000 0.982 112 D CA 0.982 55.014 54.000 0.053 0.000 0.828 112 D CB -0.118 40.704 40.800 0.037 0.000 0.967 112 D HN 0.102 nan 8.370 nan 0.000 0.464 113 L N 0.621 121.885 121.223 0.069 0.000 2.046 113 L HA -0.147 4.192 4.340 -0.001 0.000 0.208 113 L C 2.205 179.121 176.870 0.077 0.000 1.077 113 L CA 1.738 56.617 54.840 0.063 0.000 0.747 113 L CB -0.711 41.383 42.059 0.059 0.000 0.896 113 L HN 0.161 nan 8.230 nan 0.000 0.432 114 H N -0.328 118.755 119.070 0.021 0.000 2.352 114 H HA -0.127 4.428 4.556 -0.001 0.000 0.299 114 H C 1.919 177.260 175.328 0.021 0.000 1.097 114 H CA 1.614 57.676 56.048 0.024 0.000 1.311 114 H CB 0.192 29.963 29.762 0.015 0.000 1.377 114 H HN 0.451 nan 8.280 nan 0.000 0.504 115 A N 0.369 123.294 122.820 0.176 0.000 1.933 115 A HA -0.088 4.232 4.320 -0.001 0.000 0.218 115 A C 2.896 180.492 177.584 0.020 0.000 1.175 115 A CA 1.461 53.562 52.037 0.107 0.000 0.628 115 A CB -0.804 18.244 19.000 0.080 0.000 0.814 115 A HN 0.300 nan 8.150 nan 0.000 0.444 116 V N -0.226 119.690 119.914 0.003 0.000 2.307 116 V HA -0.229 3.890 4.120 -0.001 0.000 0.245 116 V C 3.056 179.115 176.094 -0.058 0.000 1.045 116 V CA 1.880 64.159 62.300 -0.036 0.000 1.024 116 V CB -1.169 30.638 31.823 -0.027 0.000 0.651 116 V HN 0.608 nan 8.190 nan 0.000 0.449 117 A N -0.048 122.739 122.820 -0.056 0.000 1.933 117 A HA -0.121 4.198 4.320 -0.001 0.000 0.218 117 A C 2.407 179.944 177.584 -0.079 0.000 1.175 117 A CA 2.113 54.116 52.037 -0.057 0.000 0.628 117 A CB -0.730 18.221 19.000 -0.081 0.000 0.814 117 A HN 0.567 nan 8.150 nan 0.000 0.444 118 A N -0.127 122.625 122.820 -0.113 0.000 1.898 118 A HA -0.169 4.151 4.320 -0.001 0.000 0.216 118 A C 1.847 179.414 177.584 -0.030 0.000 1.181 118 A CA 2.083 54.083 52.037 -0.062 0.000 0.620 118 A CB -0.692 18.303 19.000 -0.008 0.000 0.819 118 A HN 0.532 nan 8.150 nan 0.000 0.442 119 D N -0.485 119.893 120.400 -0.038 0.000 2.144 119 D HA -0.123 4.516 4.640 -0.001 0.000 0.199 119 D C 1.485 177.743 176.300 -0.069 0.000 0.984 119 D CA 1.149 55.120 54.000 -0.048 0.000 0.834 119 D CB 0.048 40.812 40.800 -0.061 0.000 0.955 119 D HN 0.167 nan 8.370 nan 0.000 0.465 120 K N 0.035 120.381 120.400 -0.090 0.000 2.444 120 K HA 0.157 4.477 4.320 -0.001 0.000 0.193 120 K C 0.131 176.724 176.600 -0.012 0.000 1.024 120 K CA 0.110 56.341 56.287 -0.093 0.000 1.077 120 K CB 0.215 32.629 32.500 -0.144 0.000 0.833 120 K HN -0.032 nan 8.250 nan 0.000 0.517 121 S N 2.038 117.735 115.700 -0.004 0.000 3.711 121 S HA -0.147 4.323 4.470 -0.001 0.000 0.374 121 S C -0.359 174.271 174.600 0.049 0.000 0.969 121 S CA 0.690 58.902 58.200 0.021 0.000 1.198 121 S CB -1.026 62.188 63.200 0.025 0.000 0.903 121 S HN 0.431 nan 8.310 nan 0.000 0.493 122 D N 1.022 121.455 120.400 0.055 0.000 2.458 122 D HA 0.317 4.956 4.640 -0.001 0.000 0.258 122 D C -0.920 175.439 176.300 0.098 0.000 1.134 122 D CA -2.144 51.922 54.000 0.110 0.000 0.915 122 D CB 1.059 41.958 40.800 0.164 0.000 1.028 122 D HN 0.166 nan 8.370 nan 0.000 0.508 123 P HA -0.149 nan 4.420 nan 0.000 0.223 123 P C 1.341 178.714 177.300 0.122 0.000 1.151 123 P CA 0.683 63.835 63.100 0.086 0.000 0.787 123 P CB 0.332 32.080 31.700 0.080 0.000 0.788 124 H N -0.187 118.941 119.070 0.098 0.000 2.357 124 H HA 0.014 4.569 4.556 -0.001 0.000 0.301 124 H C 1.966 177.412 175.328 0.195 0.000 1.082 124 H CA 1.355 57.485 56.048 0.137 0.000 1.342 124 H CB -0.265 29.569 29.762 0.120 0.000 1.389 124 H HN 0.046 nan 8.280 nan 0.000 0.511 125 M N 0.551 120.321 119.600 0.284 0.000 2.200 125 M HA -0.132 4.347 4.480 -0.001 0.000 0.265 125 M C 2.499 178.834 176.300 0.058 0.000 1.066 125 M CA 1.929 57.354 55.300 0.209 0.000 1.127 125 M CB -0.024 32.753 32.600 0.296 0.000 1.379 125 M HN 0.350 nan 8.290 nan 0.000 0.420 126 T N -2.453 112.080 114.554 -0.034 0.000 2.746 126 T HA -0.203 4.146 4.350 -0.001 0.000 0.267 126 T C 1.359 176.093 174.700 0.056 0.000 1.039 126 T CA 1.834 63.827 62.100 -0.178 0.000 1.142 126 T CB -0.777 67.917 68.868 -0.290 0.000 0.866 126 T HN 0.484 nan 8.240 nan 0.000 0.444 127 D N 0.495 120.921 120.400 0.042 0.000 2.097 127 D HA -0.110 4.530 4.640 -0.001 0.000 0.195 127 D C 1.729 178.042 176.300 0.022 0.000 0.989 127 D CA 0.892 54.910 54.000 0.030 0.000 0.827 127 D CB -0.490 40.302 40.800 -0.014 0.000 0.966 127 D HN 0.387 nan 8.370 nan 0.000 0.456 128 F N 0.211 120.061 119.950 -0.166 0.000 2.126 128 F HA -0.117 4.409 4.527 -0.001 0.000 0.299 128 F C 1.766 177.550 175.800 -0.026 0.000 1.096 128 F CA 0.938 58.827 58.000 -0.184 0.000 1.255 128 F CB -0.204 38.512 39.000 -0.472 0.000 0.997 128 F HN 0.022 nan 8.300 nan 0.000 0.479 129 L N 0.599 121.807 121.223 -0.025 0.000 2.156 129 L HA -0.113 4.226 4.340 -0.001 0.000 0.208 129 L C 2.264 179.164 176.870 0.049 0.000 1.095 129 L CA 1.530 56.375 54.840 0.007 0.000 0.770 129 L CB -1.252 40.889 42.059 0.137 0.000 0.914 129 L HN 0.212 nan 8.230 nan 0.000 0.439 130 E N -1.343 118.888 120.200 0.051 0.000 2.051 130 E HA -0.063 4.286 4.350 -0.001 0.000 0.192 130 E C 0.292 176.833 176.600 -0.098 0.000 0.991 130 E CA 0.884 57.280 56.400 -0.006 0.000 0.799 130 E CB 0.100 29.814 29.700 0.023 0.000 0.748 130 E HN 0.214 nan 8.360 nan 0.000 0.449 131 S N -0.262 115.345 115.700 -0.156 0.000 2.594 131 S HA 0.211 4.680 4.470 -0.001 0.000 0.296 131 S C -2.230 172.113 174.600 -0.428 0.000 1.124 131 S CA -1.074 56.977 58.200 -0.248 0.000 1.011 131 S CB 1.998 65.100 63.200 -0.164 0.000 1.016 131 S HN 0.065 nan 8.310 nan 0.000 0.485 132 P HA 0.142 nan 4.420 nan 0.000 0.267 132 P C 0.315 177.212 177.300 -0.672 0.000 1.289 132 P CA 0.051 62.786 63.100 -0.609 0.000 0.866 132 P CB 0.082 31.439 31.700 -0.571 0.000 1.309 133 Y N 0.488 120.561 120.300 -0.379 0.000 2.070 133 Y HA -0.189 4.361 4.550 -0.001 0.000 0.280 133 Y C 2.375 178.175 175.900 -0.166 0.000 1.148 133 Y CA 1.119 59.020 58.100 -0.332 0.000 1.125 133 Y CB -1.614 36.618 38.460 -0.381 0.000 0.975 133 Y HN -0.156 nan 8.280 nan 0.000 0.492 134 L N -0.038 121.172 121.223 -0.021 0.000 2.093 134 L HA -0.183 4.157 4.340 -0.001 0.000 0.208 134 L C 2.556 179.393 176.870 -0.055 0.000 1.085 134 L CA 2.037 56.859 54.840 -0.030 0.000 0.755 134 L CB -1.458 40.569 42.059 -0.053 0.000 0.904 134 L HN 0.371 nan 8.230 nan 0.000 0.435 135 S N -0.237 115.408 115.700 -0.092 0.000 2.368 135 S HA -0.216 4.253 4.470 -0.001 0.000 0.224 135 S C 1.800 176.358 174.600 -0.069 0.000 1.029 135 S CA 1.043 59.192 58.200 -0.085 0.000 0.988 135 S CB -0.609 62.528 63.200 -0.106 0.000 0.838 135 S HN 0.581 nan 8.310 nan 0.000 0.462 136 E N 2.349 122.501 120.200 -0.081 0.000 2.110 136 E HA -0.069 4.281 4.350 -0.001 0.000 0.193 136 E C 1.895 178.499 176.600 0.007 0.000 0.988 136 E CA 1.691 58.071 56.400 -0.034 0.000 0.804 136 E CB -0.939 28.761 29.700 -0.000 0.000 0.745 136 E HN 0.415 nan 8.360 nan 0.000 0.458 137 S N 0.088 115.802 115.700 0.022 0.000 2.353 137 S HA -0.181 4.289 4.470 -0.001 0.000 0.222 137 S C 2.069 176.679 174.600 0.017 0.000 1.035 137 S CA 1.635 59.859 58.200 0.039 0.000 1.025 137 S CB -0.666 62.562 63.200 0.046 0.000 0.902 137 S HN 0.448 nan 8.310 nan 0.000 0.440 138 V N 0.927 120.839 119.914 -0.003 0.000 2.515 138 V HA -0.098 4.022 4.120 -0.001 0.000 0.250 138 V C 1.798 177.883 176.094 -0.015 0.000 1.058 138 V CA 1.775 64.070 62.300 -0.010 0.000 1.064 138 V CB -0.699 31.112 31.823 -0.020 0.000 0.675 138 V HN 0.426 nan 8.190 nan 0.000 0.461 139 E N 0.530 120.717 120.200 -0.021 0.000 2.072 139 E HA -0.141 4.208 4.350 -0.001 0.000 0.191 139 E C 2.312 178.898 176.600 -0.024 0.000 0.985 139 E CA 1.893 58.276 56.400 -0.028 0.000 0.801 139 E CB -0.340 29.339 29.700 -0.035 0.000 0.750 139 E HN 0.692 nan 8.360 nan 0.000 0.452 140 T N 1.300 115.849 114.554 -0.008 0.000 2.777 140 T HA -0.083 4.266 4.350 -0.001 0.000 0.266 140 T C 1.974 176.686 174.700 0.020 0.000 1.040 140 T CA 0.720 62.824 62.100 0.007 0.000 1.141 140 T CB -0.125 68.754 68.868 0.017 0.000 0.868 140 T HN 0.095 nan 8.240 nan 0.000 0.444 141 I N 0.881 121.464 120.570 0.022 0.000 2.226 141 I HA -0.183 3.986 4.170 -0.001 0.000 0.245 141 I C 2.576 178.693 176.117 0.000 0.000 1.100 141 I CA 1.163 62.478 61.300 0.026 0.000 1.374 141 I CB -0.241 37.773 38.000 0.024 0.000 1.057 141 I HN 0.120 nan 8.210 nan 0.000 0.413 142 K N 1.688 122.077 120.400 -0.019 0.000 2.057 142 K HA -0.219 4.101 4.320 -0.001 0.000 0.207 142 K C 2.058 178.612 176.600 -0.077 0.000 1.049 142 K CA 1.663 57.928 56.287 -0.037 0.000 0.931 142 K CB -0.279 32.199 32.500 -0.037 0.000 0.714 142 K HN 0.096 nan 8.250 nan 0.000 0.440 143 K N 0.182 120.516 120.400 -0.110 0.000 2.026 143 K HA -0.114 4.206 4.320 -0.001 0.000 0.208 143 K C 2.063 178.444 176.600 -0.365 0.000 1.048 143 K CA 1.603 57.738 56.287 -0.253 0.000 0.929 143 K CB -0.187 32.190 32.500 -0.205 0.000 0.713 143 K HN 0.183 nan 8.250 nan 0.000 0.439 144 L N -0.000 121.146 121.223 -0.128 0.000 2.083 144 L HA -0.107 4.233 4.340 -0.001 0.000 0.209 144 L C 2.589 179.467 176.870 0.013 0.000 1.083 144 L CA 1.334 56.173 54.840 -0.002 0.000 0.752 144 L CB -0.712 41.425 42.059 0.130 0.000 0.899 144 L HN 0.433 nan 8.230 nan 0.000 0.433 145 G N -0.363 108.433 108.800 -0.006 0.000 2.418 145 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.217 145 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.217 145 G C 1.129 176.037 174.900 0.012 0.000 1.158 145 G CA 0.850 45.955 45.100 0.009 0.000 0.771 145 G HN 0.283 nan 8.290 nan 0.000 0.545 146 D N 0.171 120.559 120.400 -0.021 0.000 2.097 146 D HA -0.088 4.552 4.640 -0.001 0.000 0.195 146 D C 2.255 178.638 176.300 0.138 0.000 0.989 146 D CA 0.946 54.957 54.000 0.019 0.000 0.827 146 D CB -0.420 40.358 40.800 -0.036 0.000 0.966 146 D HN 0.255 nan 8.370 nan 0.000 0.456 147 H N 0.389 119.490 119.070 0.051 0.000 2.319 147 H HA -0.029 4.526 4.556 -0.001 0.000 0.299 147 H C 2.430 177.756 175.328 -0.003 0.000 1.092 147 H CA 0.591 56.715 56.048 0.126 0.000 1.302 147 H CB -0.630 29.172 29.762 0.067 0.000 1.373 147 H HN 0.204 nan 8.280 nan 0.000 0.497 148 I N -0.009 120.623 120.570 0.104 0.000 2.179 148 I HA -0.272 3.897 4.170 -0.001 0.000 0.242 148 I C 2.302 178.407 176.117 -0.020 0.000 1.088 148 I CA 1.550 62.843 61.300 -0.011 0.000 1.357 148 I CB -0.370 37.634 38.000 0.006 0.000 1.051 148 I HN 0.213 nan 8.210 nan 0.000 0.409 149 T N 0.099 114.671 114.554 0.030 0.000 2.684 149 T HA -0.173 4.177 4.350 -0.001 0.000 0.267 149 T C 2.122 176.857 174.700 0.058 0.000 1.036 149 T CA 1.931 64.052 62.100 0.036 0.000 1.148 149 T CB -0.197 68.697 68.868 0.044 0.000 0.863 149 T HN 0.309 nan 8.240 nan 0.000 0.436 150 S N 1.299 117.066 115.700 0.111 0.000 2.356 150 S HA -0.043 4.427 4.470 -0.001 0.000 0.223 150 S C 1.928 176.598 174.600 0.117 0.000 1.032 150 S CA 0.729 59.032 58.200 0.172 0.000 1.005 150 S CB -0.528 62.876 63.200 0.340 0.000 0.867 150 S HN 0.221 nan 8.310 nan 0.000 0.449 151 L N 1.921 123.089 121.223 -0.092 0.000 2.083 151 L HA -0.001 4.339 4.340 -0.001 0.000 0.209 151 L C 1.959 178.852 176.870 0.039 0.000 1.083 151 L CA 1.741 56.451 54.840 -0.217 0.000 0.752 151 L CB -0.559 41.114 42.059 -0.642 0.000 0.899 151 L HN 0.131 nan 8.230 nan 0.000 0.433 152 K N -0.688 119.709 120.400 -0.005 0.000 2.097 152 K HA -0.182 4.138 4.320 -0.001 0.000 0.206 152 K C 2.097 178.779 176.600 0.136 0.000 1.049 152 K CA 1.401 57.716 56.287 0.047 0.000 0.933 152 K CB -0.090 32.403 32.500 -0.012 0.000 0.717 152 K HN 0.329 nan 8.250 nan 0.000 0.442 153 K N 0.783 121.249 120.400 0.110 0.000 2.032 153 K HA -0.123 4.196 4.320 -0.001 0.000 0.209 153 K C 2.114 178.798 176.600 0.140 0.000 1.048 153 K CA 1.245 57.598 56.287 0.111 0.000 0.927 153 K CB -0.142 32.417 32.500 0.099 0.000 0.712 153 K HN 0.105 nan 8.250 nan 0.000 0.441 154 L N -0.426 120.903 121.223 0.178 0.000 2.109 154 L HA -0.148 4.191 4.340 -0.001 0.000 0.207 154 L C 2.415 179.402 176.870 0.195 0.000 1.086 154 L CA 0.773 55.725 54.840 0.186 0.000 0.760 154 L CB -0.443 41.751 42.059 0.225 0.000 0.910 154 L HN 0.437 nan 8.230 nan 0.000 0.437 155 W N 1.471 122.790 121.300 0.031 0.000 2.321 155 W HA -0.271 4.388 4.660 -0.001 0.000 0.306 155 W C 2.775 179.299 176.519 0.008 0.000 1.217 155 W CA 2.177 59.537 57.345 0.026 0.000 1.257 155 W CB -0.122 29.344 29.460 0.011 0.000 1.145 155 W HN 0.360 nan 8.180 nan 0.000 0.509 156 S N -0.454 115.369 115.700 0.206 0.000 2.440 156 S HA -0.161 4.309 4.470 -0.001 0.000 0.238 156 S C 1.738 176.311 174.600 -0.045 0.000 1.010 156 S CA 1.551 59.801 58.200 0.084 0.000 0.972 156 S CB -0.497 62.751 63.200 0.080 0.000 0.774 156 S HN 0.102 nan 8.310 nan 0.000 0.501 157 S N 0.635 116.291 115.700 -0.073 0.000 2.324 157 S HA 0.207 4.676 4.470 -0.001 0.000 0.210 157 S C 0.055 174.357 174.600 -0.496 0.000 1.027 157 S CA 0.290 58.361 58.200 -0.214 0.000 0.945 157 S CB -0.174 62.992 63.200 -0.057 0.000 0.908 157 S HN 0.715 nan 8.310 nan 0.000 0.496 158 H N -0.722 118.283 119.070 -0.108 0.000 3.149 158 H HA 0.279 4.835 4.556 -0.001 0.000 0.334 158 H C -2.446 172.673 175.328 -0.349 0.000 1.000 158 H CA -1.206 54.728 56.048 -0.189 0.000 1.415 158 H CB 2.003 31.694 29.762 -0.119 0.000 1.819 158 H HN 0.009 nan 8.280 nan 0.000 0.486 159 P HA -0.120 nan 4.420 nan 0.000 0.217 159 P C 1.682 178.630 177.300 -0.588 0.000 1.150 159 P CA 1.526 63.925 63.100 -1.169 0.000 0.832 159 P CB 0.330 31.176 31.700 -1.424 0.000 0.787 160 G N -0.439 108.191 108.800 -0.284 0.000 2.433 160 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.216 160 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.216 160 G C 1.580 176.456 174.900 -0.039 0.000 1.186 160 G CA 0.939 45.962 45.100 -0.128 0.000 0.779 160 G HN 0.209 nan 8.290 nan 0.000 0.543 161 M N 0.640 120.220 119.600 -0.033 0.000 2.229 161 M HA 0.139 4.618 4.480 -0.001 0.000 0.264 161 M C 2.789 179.176 176.300 0.145 0.000 1.063 161 M CA 1.380 56.710 55.300 0.051 0.000 1.114 161 M CB -0.040 32.573 32.600 0.023 0.000 1.387 161 M HN 0.296 nan 8.290 nan 0.000 0.420 162 A N 0.486 123.352 122.820 0.078 0.000 1.865 162 A HA -0.237 4.083 4.320 -0.001 0.000 0.217 162 A C 1.868 179.623 177.584 0.284 0.000 1.191 162 A CA 2.166 54.303 52.037 0.167 0.000 0.623 162 A CB -0.908 18.159 19.000 0.111 0.000 0.826 162 A HN 0.640 nan 8.150 nan 0.000 0.444 163 E N -1.884 118.466 120.200 0.249 0.000 2.077 163 E HA -0.211 4.138 4.350 -0.001 0.000 0.193 163 E C 1.927 178.738 176.600 0.353 0.000 0.989 163 E CA 1.462 58.069 56.400 0.345 0.000 0.800 163 E CB -0.328 29.498 29.700 0.211 0.000 0.746 163 E HN 0.779 nan 8.360 nan 0.000 0.452 164 Y N 1.471 121.858 120.300 0.146 0.000 2.114 164 Y HA -0.220 4.330 4.550 -0.001 0.000 0.284 164 Y C 2.002 177.942 175.900 0.065 0.000 1.143 164 Y CA 1.507 59.663 58.100 0.094 0.000 1.135 164 Y CB -0.154 38.328 38.460 0.035 0.000 0.980 164 Y HN -0.064 nan 8.280 nan 0.000 0.499 165 L N -1.446 119.904 121.223 0.212 0.000 2.056 165 L HA -0.195 4.145 4.340 -0.001 0.000 0.207 165 L C 2.307 179.184 176.870 0.011 0.000 1.078 165 L CA 1.438 56.323 54.840 0.076 0.000 0.749 165 L CB -0.708 41.507 42.059 0.259 0.000 0.901 165 L HN 0.263 nan 8.230 nan 0.000 0.433 166 F N 1.020 120.982 119.950 0.019 0.000 2.146 166 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 166 F C 2.528 178.216 175.800 -0.187 0.000 1.096 166 F CA 1.693 59.669 58.000 -0.039 0.000 1.275 166 F CB -0.360 38.679 39.000 0.065 0.000 1.008 166 F HN 0.140 nan 8.300 nan 0.000 0.480 167 N N 0.413 119.167 118.700 0.090 0.000 2.149 167 N HA -0.273 4.466 4.740 -0.001 0.000 0.188 167 N C 1.924 177.251 175.510 -0.305 0.000 1.019 167 N CA 1.591 54.602 53.050 -0.066 0.000 0.857 167 N CB -0.141 38.427 38.487 0.136 0.000 0.997 167 N HN 0.238 nan 8.380 nan 0.000 0.426 168 K N 0.104 120.256 120.400 -0.415 0.000 2.044 168 K HA -0.018 4.301 4.320 -0.001 0.000 0.204 168 K C 1.758 178.088 176.600 -0.450 0.000 1.045 168 K CA 1.504 57.487 56.287 -0.507 0.000 0.951 168 K CB -0.334 31.720 32.500 -0.743 0.000 0.738 168 K HN 0.366 nan 8.250 nan 0.000 0.443 169 H N -1.601 117.320 119.070 -0.249 0.000 2.465 169 H HA 0.114 4.669 4.556 -0.001 0.000 0.289 169 H C 1.190 176.300 175.328 -0.363 0.000 1.022 169 H CA 1.365 57.265 56.048 -0.246 0.000 1.340 169 H CB 0.591 30.257 29.762 -0.160 0.000 1.437 169 H HN 0.151 nan 8.280 nan 0.000 0.539 170 T N 0.219 114.457 114.554 -0.527 0.000 3.004 170 T HA 0.017 4.367 4.350 -0.001 0.000 0.243 170 T C 1.388 175.651 174.700 -0.729 0.000 1.020 170 T CA 0.333 61.980 62.100 -0.755 0.000 1.145 170 T CB 0.139 68.109 68.868 -1.498 0.000 0.876 170 T HN 0.013 nan 8.240 nan 0.000 0.449 171 L N 1.100 121.826 121.223 -0.828 0.000 2.558 171 L HA 0.392 4.732 4.340 -0.001 0.000 0.225 171 L C 1.391 178.035 176.870 -0.376 0.000 1.128 171 L CA 0.184 54.633 54.840 -0.651 0.000 0.868 171 L CB -1.034 40.546 42.059 -0.798 0.000 1.006 171 L HN 0.200 nan 8.230 nan 0.000 0.454 172 G N 0.000 108.606 108.800 -0.323 0.000 5.446 172 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 172 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 172 G CA 0.000 44.974 45.100 -0.211 0.000 0.502 172 G HN 0.000 nan 8.290 nan 0.000 0.925