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 2bm7_1_C DATA FIRST_RESID 4 DATA SEQUENCE WVDCEFTGRD FRDEDLSRLH TERAMFSECD FSGVNLAESQ HRGSAFRNCT DATA SEQUENCE FERTTLWHST FAQCSMLGSV FVACRLRPLT LDDVDFTLAV LGGNDLRGLN DATA SEQUENCE LTGCRLRETS LVDTDLRKCV LRGADLSGAR TTGARLDDAD LRGATVDPVL DATA SEQUENCE WRTASLVGAR VDVDQAVAFA AAHGLCLAGG 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 4 W HA 0.000 nan 4.660 nan 0.000 0.303 4 W C 0.000 176.613 176.519 0.157 0.000 1.175 4 W CA 0.000 57.457 57.345 0.186 0.000 1.226 4 W CB 0.000 29.641 29.460 0.301 0.000 1.126 5 V N 2.202 122.317 119.914 0.336 0.000 2.789 5 V HA 0.341 4.462 4.120 0.000 0.000 0.311 5 V C 0.349 176.526 176.094 0.139 0.000 1.073 5 V CA -0.906 61.517 62.300 0.204 0.000 0.921 5 V CB 2.101 34.007 31.823 0.139 0.000 1.009 5 V HN 0.673 nan 8.190 nan 0.000 0.426 6 D N 0.814 121.269 120.400 0.092 0.000 2.860 6 D HA -0.189 4.451 4.640 0.000 0.000 0.229 6 D C 0.380 176.659 176.300 -0.034 0.000 1.169 6 D CA 1.419 55.437 54.000 0.029 0.000 0.737 6 D CB -0.620 40.194 40.800 0.024 0.000 1.080 6 D HN 0.858 nan 8.370 nan 0.000 0.424 7 C N -1.146 118.119 119.300 -0.058 0.000 2.407 7 C HA 0.801 5.261 4.460 0.000 0.000 0.366 7 C C 0.395 175.115 174.990 -0.449 0.000 1.213 7 C CA -0.815 58.053 59.018 -0.250 0.000 2.011 7 C CB 1.893 29.486 27.740 -0.245 0.000 2.306 7 C HN 0.057 nan 8.230 nan 0.000 0.527 8 E N -0.428 119.335 120.200 -0.727 0.000 2.277 8 E HA 0.764 5.114 4.350 0.000 0.000 0.266 8 E C -1.574 174.352 176.600 -1.124 0.000 0.901 8 E CA -0.177 55.811 56.400 -0.687 0.000 0.782 8 E CB 1.679 31.150 29.700 -0.382 0.000 1.228 8 E HN 0.605 nan 8.360 nan 0.000 0.424 9 F N 0.430 120.229 119.950 -0.252 0.000 2.831 9 F HA 0.323 4.850 4.527 0.000 0.000 0.346 9 F C -0.495 175.266 175.800 -0.065 0.000 1.224 9 F CA -0.673 57.246 58.000 -0.136 0.000 1.048 9 F CB 1.868 40.866 39.000 -0.004 0.000 1.339 9 F HN 0.166 nan 8.300 nan 0.000 0.514 10 T N 0.960 115.537 114.554 0.038 0.000 2.895 10 T HA 0.506 4.856 4.350 0.000 0.000 0.283 10 T C 1.089 175.774 174.700 -0.024 0.000 1.014 10 T CA 0.189 62.295 62.100 0.009 0.000 1.037 10 T CB 1.631 70.481 68.868 -0.030 0.000 1.006 10 T HN 0.957 nan 8.240 nan 0.000 0.468 11 G N 2.190 110.965 108.800 -0.041 0.000 2.391 11 G HA2 -0.326 3.635 3.960 0.000 0.000 0.261 11 G HA3 -0.326 3.635 3.960 0.000 0.000 0.261 11 G C 0.591 175.386 174.900 -0.174 0.000 0.985 11 G CA 0.367 45.412 45.100 -0.092 0.000 0.638 11 G HN 0.640 nan 8.290 nan 0.000 0.562 12 R N 1.091 121.466 120.500 -0.207 0.000 2.547 12 R HA 0.102 4.442 4.340 0.000 0.000 0.269 12 R C -0.103 175.808 176.300 -0.648 0.000 0.968 12 R CA 0.875 56.702 56.100 -0.455 0.000 1.101 12 R CB 0.034 29.977 30.300 -0.594 0.000 0.898 12 R HN 0.539 nan 8.270 nan 0.000 0.416 13 D N 1.865 121.860 120.400 -0.676 0.000 2.453 13 D HA 0.163 4.803 4.640 0.000 0.000 0.238 13 D C -0.321 175.632 176.300 -0.578 0.000 1.088 13 D CA -0.457 53.221 54.000 -0.536 0.000 0.854 13 D CB 0.180 40.802 40.800 -0.296 0.000 1.076 13 D HN 0.298 nan 8.370 nan 0.000 0.533 14 F N 1.680 121.437 119.950 -0.322 0.000 2.732 14 F HA 0.293 4.820 4.527 0.000 0.000 0.303 14 F C 1.225 176.952 175.800 -0.122 0.000 1.110 14 F CA -0.503 57.361 58.000 -0.227 0.000 1.355 14 F CB -0.209 38.604 39.000 -0.312 0.000 1.081 14 F HN 0.087 nan 8.300 nan 0.000 0.565 15 R N 1.916 122.410 120.500 -0.011 0.000 2.474 15 R HA -0.164 4.177 4.340 0.000 0.000 0.290 15 R C 0.339 176.670 176.300 0.050 0.000 0.918 15 R CA 0.989 57.096 56.100 0.011 0.000 1.130 15 R CB -0.292 29.989 30.300 -0.032 0.000 0.881 15 R HN 0.365 nan 8.270 nan 0.000 0.416 16 D N 0.717 121.157 120.400 0.066 0.000 2.882 16 D HA -0.192 4.448 4.640 0.000 0.000 0.229 16 D C -0.282 176.066 176.300 0.080 0.000 1.167 16 D CA 1.364 55.403 54.000 0.064 0.000 0.759 16 D CB -0.467 40.356 40.800 0.039 0.000 1.088 16 D HN 0.647 nan 8.370 nan 0.000 0.425 17 E N 0.414 120.684 120.200 0.117 0.000 2.359 17 E HA 0.300 4.650 4.350 0.000 0.000 0.255 17 E C 0.188 176.856 176.600 0.113 0.000 1.191 17 E CA -0.537 55.939 56.400 0.127 0.000 0.952 17 E CB 1.000 30.812 29.700 0.187 0.000 1.152 17 E HN 0.006 nan 8.360 nan 0.000 0.496 18 D N 1.240 121.701 120.400 0.102 0.000 2.454 18 D HA 0.175 4.815 4.640 0.000 0.000 0.247 18 D C -0.627 175.716 176.300 0.072 0.000 1.129 18 D CA -0.202 53.846 54.000 0.080 0.000 0.877 18 D CB 0.535 41.372 40.800 0.062 0.000 1.082 18 D HN 0.308 nan 8.370 nan 0.000 0.537 19 L N 2.495 123.760 121.223 0.070 0.000 3.094 19 L HA 0.227 4.567 4.340 0.000 0.000 0.254 19 L C 0.784 177.660 176.870 0.009 0.000 1.298 19 L CA -0.504 54.355 54.840 0.031 0.000 1.050 19 L CB 0.223 42.309 42.059 0.045 0.000 1.420 19 L HN 0.110 nan 8.230 nan 0.000 0.548 20 S N 0.576 116.290 115.700 0.024 0.000 2.550 20 S HA 0.034 4.504 4.470 0.000 0.000 0.285 20 S C 1.137 175.737 174.600 0.000 0.000 1.326 20 S CA -0.132 58.085 58.200 0.027 0.000 1.037 20 S CB 0.257 63.477 63.200 0.034 0.000 0.838 20 S HN 0.540 nan 8.310 nan 0.000 0.519 21 R N -1.222 119.286 120.500 0.013 0.000 3.868 21 R HA -0.235 4.105 4.340 0.000 0.000 0.286 21 R C -0.005 176.334 176.300 0.065 0.000 1.220 21 R CA 0.210 56.328 56.100 0.030 0.000 0.828 21 R CB -1.745 28.574 30.300 0.032 0.000 1.185 21 R HN 0.440 nan 8.270 nan 0.000 0.527 22 L N 1.124 122.326 121.223 -0.033 0.000 2.483 22 L HA 0.061 4.401 4.340 0.000 0.000 0.276 22 L C 0.145 176.974 176.870 -0.069 0.000 1.213 22 L CA 0.693 55.464 54.840 -0.115 0.000 0.843 22 L CB 0.373 42.317 42.059 -0.193 0.000 1.107 22 L HN 0.022 nan 8.230 nan 0.000 0.487 23 H N 1.232 120.097 119.070 -0.343 0.000 2.600 23 H HA 0.709 5.265 4.556 0.000 0.000 0.357 23 H C -0.565 174.650 175.328 -0.189 0.000 1.106 23 H CA -0.254 55.618 56.048 -0.294 0.000 1.193 23 H CB 1.769 31.415 29.762 -0.194 0.000 1.594 23 H HN 0.740 nan 8.280 nan 0.000 0.526 24 T N -0.337 114.215 114.554 -0.004 0.000 2.912 24 T HA 0.590 4.940 4.350 0.000 0.000 0.299 24 T C -0.680 174.150 174.700 0.216 0.000 1.052 24 T CA -1.113 61.130 62.100 0.238 0.000 0.996 24 T CB 2.450 71.640 68.868 0.536 0.000 1.070 24 T HN 0.578 nan 8.240 nan 0.000 0.465 25 E N 1.179 121.519 120.200 0.233 0.000 2.283 25 E HA 0.480 4.830 4.350 0.000 0.000 0.258 25 E C -0.085 176.624 176.600 0.181 0.000 0.893 25 E CA -0.803 55.705 56.400 0.180 0.000 0.798 25 E CB 0.762 30.539 29.700 0.129 0.000 1.242 25 E HN 0.732 nan 8.360 nan 0.000 0.414 26 R N 1.615 122.223 120.500 0.180 0.000 3.641 26 R HA -0.211 4.129 4.340 0.000 0.000 0.286 26 R C -0.818 175.547 176.300 0.109 0.000 1.153 26 R CA 0.742 56.924 56.100 0.136 0.000 0.775 26 R CB -1.981 28.372 30.300 0.089 0.000 1.215 26 R HN 0.416 nan 8.270 nan 0.000 0.474 27 A N 1.247 124.169 122.820 0.170 0.000 2.302 27 A HA 0.473 4.794 4.320 0.000 0.000 0.295 27 A C 0.585 178.048 177.584 -0.202 0.000 1.235 27 A CA -0.300 51.742 52.037 0.008 0.000 0.876 27 A CB 0.253 19.407 19.000 0.257 0.000 1.133 27 A HN 0.163 nan 8.150 nan 0.000 0.533 28 M N 4.416 123.826 119.600 -0.317 0.000 2.495 28 M HA 0.277 4.757 4.480 0.000 0.000 0.346 28 M C -1.261 174.883 176.300 -0.260 0.000 1.251 28 M CA -0.653 54.524 55.300 -0.206 0.000 1.249 28 M CB -1.219 31.326 32.600 -0.091 0.000 1.229 28 M HN 0.459 nan 8.290 nan 0.000 0.450 29 F N 1.117 121.084 119.950 0.028 0.000 2.434 29 F HA 0.278 4.805 4.527 0.000 0.000 0.358 29 F C 0.591 176.459 175.800 0.115 0.000 1.136 29 F CA -0.071 57.996 58.000 0.112 0.000 1.157 29 F CB 0.168 39.207 39.000 0.066 0.000 1.167 29 F HN 0.364 nan 8.300 nan 0.000 0.539 30 S N 2.423 118.249 115.700 0.210 0.000 2.437 30 S HA 0.379 4.849 4.470 0.000 0.000 0.305 30 S C -0.146 174.521 174.600 0.113 0.000 1.109 30 S CA -0.969 57.319 58.200 0.147 0.000 1.099 30 S CB 1.107 64.352 63.200 0.075 0.000 1.004 30 S HN 0.617 nan 8.310 nan 0.000 0.475 31 E N -0.257 120.003 120.200 0.099 0.000 2.297 31 E HA -0.187 4.163 4.350 0.000 0.000 0.228 31 E C -0.792 175.794 176.600 -0.023 0.000 1.213 31 E CA 0.431 56.850 56.400 0.032 0.000 0.712 31 E CB -2.351 27.354 29.700 0.008 0.000 1.202 31 E HN 0.648 nan 8.360 nan 0.000 0.376 32 C N 0.368 119.656 119.300 -0.021 0.000 2.411 32 C HA 0.570 5.030 4.460 0.000 0.000 0.330 32 C C 0.490 175.244 174.990 -0.394 0.000 1.224 32 C CA -1.258 57.639 59.018 -0.201 0.000 1.770 32 C CB 1.377 29.052 27.740 -0.109 0.000 2.297 32 C HN 0.370 nan 8.230 nan 0.000 0.507 33 D N -0.266 119.865 120.400 -0.449 0.000 2.225 33 D HA 0.441 5.081 4.640 0.000 0.000 0.249 33 D C -0.621 175.347 176.300 -0.554 0.000 1.052 33 D CA -0.225 53.538 54.000 -0.395 0.000 0.909 33 D CB 0.784 41.440 40.800 -0.240 0.000 1.186 33 D HN 0.560 nan 8.370 nan 0.000 0.431 34 F N 0.252 120.082 119.950 -0.201 0.000 2.880 34 F HA 0.139 4.667 4.527 0.000 0.000 0.328 34 F C 0.983 176.774 175.800 -0.015 0.000 1.146 34 F CA -0.497 57.461 58.000 -0.069 0.000 1.135 34 F CB 0.291 39.230 39.000 -0.102 0.000 1.151 34 F HN 0.055 nan 8.300 nan 0.000 0.523 35 S N 0.489 116.233 115.700 0.072 0.000 2.554 35 S HA 0.268 4.739 4.470 0.000 0.000 0.290 35 S C 1.554 176.203 174.600 0.083 0.000 1.309 35 S CA 1.018 59.258 58.200 0.067 0.000 1.047 35 S CB 0.369 63.576 63.200 0.012 0.000 0.828 35 S HN 0.818 nan 8.310 nan 0.000 0.509 36 G N 1.079 109.920 108.800 0.069 0.000 2.366 36 G HA2 -0.323 3.637 3.960 0.000 0.000 0.263 36 G HA3 -0.323 3.637 3.960 0.000 0.000 0.263 36 G C 0.410 175.350 174.900 0.068 0.000 0.986 36 G CA 0.590 45.720 45.100 0.051 0.000 0.632 36 G HN 0.774 nan 8.290 nan 0.000 0.555 37 V N 0.922 120.908 119.914 0.119 0.000 3.061 37 V HA 0.217 4.337 4.120 0.000 0.000 0.306 37 V C 0.771 176.923 176.094 0.098 0.000 1.118 37 V CA 0.933 63.320 62.300 0.145 0.000 1.231 37 V CB 1.237 33.216 31.823 0.260 0.000 0.956 37 V HN 0.649 nan 8.190 nan 0.000 0.499 38 N N 3.629 122.379 118.700 0.083 0.000 2.511 38 N HA 0.348 5.088 4.740 0.000 0.000 0.249 38 N C -0.316 175.235 175.510 0.069 0.000 0.971 38 N CA -0.290 52.789 53.050 0.048 0.000 0.938 38 N CB 0.806 39.319 38.487 0.044 0.000 1.131 38 N HN 0.601 nan 8.380 nan 0.000 0.505 39 L N 2.064 123.327 121.223 0.066 0.000 2.872 39 L HA 0.487 4.827 4.340 0.000 0.000 0.245 39 L C 0.704 177.637 176.870 0.105 0.000 1.211 39 L CA -0.537 54.355 54.840 0.087 0.000 1.013 39 L CB -0.136 41.983 42.059 0.101 0.000 1.326 39 L HN 0.601 nan 8.230 nan 0.000 0.525 40 A N 0.504 123.407 122.820 0.138 0.000 2.561 40 A HA 0.046 4.366 4.320 0.000 0.000 0.234 40 A C 1.082 178.769 177.584 0.171 0.000 1.055 40 A CA 0.200 52.403 52.037 0.276 0.000 0.756 40 A CB 0.054 19.308 19.000 0.423 0.000 0.986 40 A HN 0.573 nan 8.150 nan 0.000 0.505 41 E N -0.603 119.704 120.200 0.178 0.000 3.170 41 E HA -0.208 4.142 4.350 0.000 0.000 0.284 41 E C 0.390 176.974 176.600 -0.028 0.000 0.967 41 E CA 1.264 57.705 56.400 0.068 0.000 0.919 41 E CB -2.698 27.024 29.700 0.037 0.000 1.469 41 E HN 1.154 nan 8.360 nan 0.000 0.444 42 S N 0.081 115.753 115.700 -0.048 0.000 2.601 42 S HA 0.442 4.912 4.470 0.000 0.000 0.271 42 S C 0.224 174.570 174.600 -0.423 0.000 1.305 42 S CA -0.547 57.532 58.200 -0.203 0.000 1.022 42 S CB 1.983 65.143 63.200 -0.068 0.000 0.940 42 S HN 0.168 nan 8.310 nan 0.000 0.525 43 Q N 1.645 121.004 119.800 -0.735 0.000 2.337 43 Q HA 0.429 4.769 4.340 0.000 0.000 0.266 43 Q C -1.033 174.430 176.000 -0.896 0.000 1.023 43 Q CA -0.644 54.718 55.803 -0.735 0.000 0.829 43 Q CB 1.727 29.990 28.738 -0.792 0.000 1.306 43 Q HN 0.782 nan 8.270 nan 0.000 0.449 44 H N 1.415 120.294 119.070 -0.318 0.000 2.759 44 H HA 0.484 5.040 4.556 0.000 0.000 0.354 44 H C -0.994 174.351 175.328 0.028 0.000 1.074 44 H CA -0.687 55.321 56.048 -0.066 0.000 1.226 44 H CB 2.496 32.265 29.762 0.012 0.000 1.648 44 H HN 0.392 nan 8.280 nan 0.000 0.529 45 R N 0.429 121.042 120.500 0.188 0.000 2.513 45 R HA 0.389 4.729 4.340 0.000 0.000 0.301 45 R C 0.602 177.016 176.300 0.190 0.000 0.968 45 R CA 0.376 56.567 56.100 0.151 0.000 0.872 45 R CB 1.051 31.402 30.300 0.085 0.000 1.177 45 R HN 0.968 nan 8.270 nan 0.000 0.444 46 G N 2.009 110.913 108.800 0.173 0.000 2.296 46 G HA2 -0.289 3.671 3.960 0.000 0.000 0.282 46 G HA3 -0.289 3.671 3.960 0.000 0.000 0.282 46 G C -0.366 174.661 174.900 0.212 0.000 1.014 46 G CA 0.884 46.080 45.100 0.160 0.000 0.812 46 G HN 0.554 nan 8.290 nan 0.000 0.508 47 S N -0.670 115.224 115.700 0.324 0.000 2.687 47 S HA 0.862 5.332 4.470 0.000 0.000 0.283 47 S C 0.444 175.315 174.600 0.452 0.000 1.170 47 S CA 0.073 58.523 58.200 0.416 0.000 1.008 47 S CB 1.949 65.543 63.200 0.657 0.000 1.026 47 S HN 1.512 nan 8.310 nan 0.000 0.541 48 A N 0.867 123.934 122.820 0.411 0.000 2.374 48 A HA 0.828 5.149 4.320 0.000 0.000 0.317 48 A C -1.244 176.659 177.584 0.532 0.000 1.094 48 A CA -0.647 51.640 52.037 0.416 0.000 0.765 48 A CB 0.541 19.672 19.000 0.218 0.000 1.268 48 A HN 0.769 nan 8.150 nan 0.000 0.438 49 F N 1.180 121.285 119.950 0.258 0.000 2.584 49 F HA 0.330 4.857 4.527 0.000 0.000 0.328 49 F C 0.624 176.590 175.800 0.278 0.000 1.407 49 F CA -0.451 57.760 58.000 0.351 0.000 1.145 49 F CB 0.984 40.173 39.000 0.315 0.000 1.440 49 F HN 0.630 nan 8.300 nan 0.000 0.580 50 R N 1.171 121.877 120.500 0.343 0.000 2.489 50 R HA 0.087 4.427 4.340 0.000 0.000 0.287 50 R C 0.345 176.773 176.300 0.214 0.000 1.053 50 R CA 0.212 56.453 56.100 0.235 0.000 1.036 50 R CB 0.061 30.457 30.300 0.160 0.000 0.966 50 R HN 0.503 nan 8.270 nan 0.000 0.432 51 N N 1.781 120.590 118.700 0.182 0.000 2.722 51 N HA -0.253 4.487 4.740 0.000 0.000 0.274 51 N C -1.109 174.469 175.510 0.114 0.000 0.987 51 N CA 0.727 53.859 53.050 0.136 0.000 0.817 51 N CB -0.851 37.689 38.487 0.089 0.000 0.921 51 N HN 0.378 nan 8.380 nan 0.000 0.565 52 C N -0.476 118.908 119.300 0.140 0.000 2.407 52 C HA 0.653 5.113 4.460 0.000 0.000 0.366 52 C C 0.969 175.838 174.990 -0.201 0.000 1.213 52 C CA -0.663 58.356 59.018 0.003 0.000 2.011 52 C CB 1.841 29.646 27.740 0.109 0.000 2.306 52 C HN 0.453 nan 8.230 nan 0.000 0.527 53 T N 1.269 115.607 114.554 -0.360 0.000 2.859 53 T HA 0.598 4.948 4.350 0.000 0.000 0.281 53 T C -1.035 173.275 174.700 -0.652 0.000 1.005 53 T CA 0.061 61.951 62.100 -0.351 0.000 1.025 53 T CB 0.353 69.109 68.868 -0.186 0.000 0.977 53 T HN 0.421 nan 8.240 nan 0.000 0.458 54 F N 1.776 121.626 119.950 -0.167 0.000 2.809 54 F HA 0.296 4.824 4.527 0.000 0.000 0.369 54 F C 0.398 176.140 175.800 -0.097 0.000 1.225 54 F CA -0.755 57.135 58.000 -0.183 0.000 1.201 54 F CB 1.043 39.684 39.000 -0.599 0.000 1.527 54 F HN 0.417 nan 8.300 nan 0.000 0.565 55 E N 2.602 122.846 120.200 0.074 0.000 2.081 55 E HA 0.396 4.746 4.350 0.000 0.000 0.276 55 E C 0.216 176.854 176.600 0.063 0.000 0.950 55 E CA -0.452 55.983 56.400 0.058 0.000 0.776 55 E CB 0.654 30.366 29.700 0.020 0.000 1.094 55 E HN 0.568 nan 8.360 nan 0.000 0.402 56 R N 1.274 121.810 120.500 0.060 0.000 3.651 56 R HA -0.117 4.223 4.340 0.000 0.000 0.292 56 R C -0.520 175.798 176.300 0.030 0.000 1.161 56 R CA 0.994 57.111 56.100 0.029 0.000 0.787 56 R CB -1.952 28.357 30.300 0.015 0.000 1.249 56 R HN 0.381 nan 8.270 nan 0.000 0.476 57 T N 0.143 114.746 114.554 0.082 0.000 2.832 57 T HA 0.217 4.567 4.350 0.000 0.000 0.296 57 T C 0.500 175.196 174.700 -0.008 0.000 0.968 57 T CA -0.045 62.117 62.100 0.103 0.000 1.107 57 T CB 1.465 70.496 68.868 0.271 0.000 0.916 57 T HN 0.009 nan 8.240 nan 0.000 0.517 58 T N 3.966 118.470 114.554 -0.083 0.000 2.771 58 T HA 0.382 4.732 4.350 0.000 0.000 0.291 58 T C 0.810 175.417 174.700 -0.156 0.000 0.954 58 T CA -0.360 61.576 62.100 -0.273 0.000 1.045 58 T CB 0.188 68.798 68.868 -0.430 0.000 0.917 58 T HN 0.438 nan 8.240 nan 0.000 0.484 59 L N 2.581 123.720 121.223 -0.139 0.000 3.298 59 L HA 0.326 4.666 4.340 0.000 0.000 0.296 59 L C -0.085 176.892 176.870 0.178 0.000 1.237 59 L CA -0.746 54.116 54.840 0.037 0.000 1.038 59 L CB 0.375 42.464 42.059 0.049 0.000 1.423 59 L HN 0.666 nan 8.230 nan 0.000 0.605 60 W N -1.096 120.256 121.300 0.088 0.000 2.137 60 W HA 0.288 4.948 4.660 0.000 0.000 0.344 60 W C 0.741 177.359 176.519 0.165 0.000 1.286 60 W CA -0.847 56.547 57.345 0.082 0.000 1.240 60 W CB -0.581 28.948 29.460 0.116 0.000 1.141 60 W HN 0.240 nan 8.180 nan 0.000 0.579 61 H N -0.998 118.207 119.070 0.226 0.000 2.958 61 H HA -0.187 4.369 4.556 0.000 0.000 0.274 61 H C 0.250 175.610 175.328 0.053 0.000 1.184 61 H CA 1.152 57.240 56.048 0.068 0.000 1.143 61 H CB -1.733 28.023 29.762 -0.011 0.000 1.297 61 H HN 0.420 nan 8.280 nan 0.000 0.356 62 S N -0.608 115.172 115.700 0.134 0.000 2.671 62 S HA 0.708 5.178 4.470 0.000 0.000 0.272 62 S C 0.626 175.179 174.600 -0.078 0.000 1.174 62 S CA -0.247 57.953 58.200 0.000 0.000 1.004 62 S CB 1.869 65.062 63.200 -0.011 0.000 1.077 62 S HN 0.315 nan 8.310 nan 0.000 0.553 63 T N 1.578 115.972 114.554 -0.267 0.000 3.293 63 T HA 0.463 4.813 4.350 0.000 0.000 0.320 63 T C -1.587 172.901 174.700 -0.353 0.000 0.995 63 T CA -0.303 61.677 62.100 -0.201 0.000 1.041 63 T CB 0.182 68.956 68.868 -0.156 0.000 1.058 63 T HN 0.349 nan 8.240 nan 0.000 0.453 64 F N 1.965 121.919 119.950 0.005 0.000 2.477 64 F HA 0.746 5.273 4.527 0.000 0.000 0.335 64 F C 0.300 176.094 175.800 -0.011 0.000 1.130 64 F CA -0.831 57.167 58.000 -0.003 0.000 0.948 64 F CB 1.742 40.663 39.000 -0.132 0.000 1.154 64 F HN 0.679 nan 8.300 nan 0.000 0.439 65 A N 2.640 125.558 122.820 0.165 0.000 2.335 65 A HA 0.656 4.977 4.320 0.000 0.000 0.304 65 A C -0.477 177.168 177.584 0.102 0.000 1.118 65 A CA -0.755 51.342 52.037 0.100 0.000 0.757 65 A CB 0.958 19.994 19.000 0.059 0.000 1.188 65 A HN 0.799 nan 8.150 nan 0.000 0.460 66 Q N -0.449 119.392 119.800 0.069 0.000 2.452 66 Q HA -0.177 4.163 4.340 0.000 0.000 0.318 66 Q C -0.461 175.588 176.000 0.083 0.000 1.386 66 Q CA 1.044 56.881 55.803 0.057 0.000 0.872 66 Q CB -2.220 26.553 28.738 0.059 0.000 1.151 66 Q HN 0.771 nan 8.270 nan 0.000 0.417 67 C N -0.509 118.828 119.300 0.061 0.000 2.562 67 C HA 0.840 5.300 4.460 0.000 0.000 0.332 67 C C 0.677 175.643 174.990 -0.040 0.000 1.201 67 C CA -0.465 58.603 59.018 0.083 0.000 1.803 67 C CB 2.277 30.091 27.740 0.123 0.000 2.328 67 C HN 0.569 nan 8.230 nan 0.000 0.500 68 S N 1.217 116.940 115.700 0.037 0.000 2.503 68 S HA 0.684 5.154 4.470 0.000 0.000 0.301 68 S C -0.093 174.494 174.600 -0.022 0.000 1.087 68 S CA -0.438 57.749 58.200 -0.022 0.000 1.042 68 S CB 0.673 63.918 63.200 0.076 0.000 1.043 68 S HN 0.684 nan 8.310 nan 0.000 0.489 69 M N 3.976 123.490 119.600 -0.145 0.000 2.625 69 M HA 0.258 4.738 4.480 0.000 0.000 0.396 69 M C -0.481 175.905 176.300 0.143 0.000 1.174 69 M CA -0.447 54.843 55.300 -0.017 0.000 0.898 69 M CB -0.235 32.186 32.600 -0.299 0.000 1.450 69 M HN 0.572 nan 8.290 nan 0.000 0.522 70 L N 2.788 124.075 121.223 0.107 0.000 2.894 70 L HA 0.194 4.534 4.340 0.000 0.000 0.286 70 L C 1.180 178.149 176.870 0.165 0.000 1.077 70 L CA 2.062 56.975 54.840 0.123 0.000 1.070 70 L CB -0.901 41.217 42.059 0.097 0.000 1.470 70 L HN 0.795 nan 8.230 nan 0.000 0.452 71 G N 2.280 111.188 108.800 0.181 0.000 2.420 71 G HA2 -0.296 3.664 3.960 0.000 0.000 0.221 71 G HA3 -0.296 3.664 3.960 0.000 0.000 0.221 71 G C 0.615 175.649 174.900 0.223 0.000 1.117 71 G CA 0.100 45.304 45.100 0.174 0.000 0.657 71 G HN 0.823 nan 8.290 nan 0.000 0.512 72 S N 0.386 116.261 115.700 0.291 0.000 2.593 72 S HA 0.294 4.764 4.470 0.000 0.000 0.303 72 S C 0.529 175.317 174.600 0.314 0.000 1.267 72 S CA 0.590 58.979 58.200 0.315 0.000 1.047 72 S CB 1.341 64.848 63.200 0.511 0.000 0.777 72 S HN 1.058 nan 8.310 nan 0.000 0.498 73 V N 4.198 124.197 119.914 0.142 0.000 2.483 73 V HA 0.546 4.667 4.120 0.000 0.000 0.295 73 V C -0.468 175.640 176.094 0.023 0.000 1.035 73 V CA -0.510 61.884 62.300 0.156 0.000 0.896 73 V CB 0.965 32.835 31.823 0.079 0.000 0.986 73 V HN 0.719 nan 8.190 nan 0.000 0.447 74 F N 2.718 122.761 119.950 0.155 0.000 2.520 74 F HA 0.753 5.280 4.527 0.000 0.000 0.322 74 F C -0.228 175.612 175.800 0.067 0.000 1.103 74 F CA -0.835 57.244 58.000 0.132 0.000 0.926 74 F CB 2.261 41.266 39.000 0.007 0.000 1.154 74 F HN 0.154 nan 8.300 nan 0.000 0.453 75 V N 2.411 122.441 119.914 0.193 0.000 2.623 75 V HA 0.570 4.691 4.120 0.000 0.000 0.304 75 V C 0.169 176.315 176.094 0.088 0.000 1.054 75 V CA -1.093 61.275 62.300 0.113 0.000 0.882 75 V CB 1.450 33.316 31.823 0.071 0.000 1.002 75 V HN 0.998 nan 8.190 nan 0.000 0.424 76 A N 2.758 125.614 122.820 0.059 0.000 2.744 76 A HA -0.244 4.077 4.320 0.000 0.000 0.300 76 A C 0.653 178.254 177.584 0.028 0.000 1.512 76 A CA 1.112 53.169 52.037 0.034 0.000 0.851 76 A CB -2.195 16.819 19.000 0.023 0.000 0.987 76 A HN 0.914 nan 8.150 nan 0.000 0.507 77 C N -0.726 118.607 119.300 0.055 0.000 2.534 77 C HA 0.536 4.997 4.460 0.000 0.000 0.385 77 C C 1.215 176.191 174.990 -0.023 0.000 1.264 77 C CA -0.621 58.418 59.018 0.035 0.000 2.342 77 C CB 0.591 28.407 27.740 0.128 0.000 2.564 77 C HN 0.649 nan 8.230 nan 0.000 0.603 78 R N 2.295 122.733 120.500 -0.104 0.000 2.235 78 R HA 0.299 4.639 4.340 0.000 0.000 0.338 78 R C -0.021 176.254 176.300 -0.041 0.000 1.087 78 R CA -0.335 55.693 56.100 -0.120 0.000 0.948 78 R CB 0.184 30.228 30.300 -0.427 0.000 1.099 78 R HN 0.524 nan 8.270 nan 0.000 0.483 79 L N 2.764 123.996 121.223 0.015 0.000 2.693 79 L HA 0.196 4.537 4.340 0.000 0.000 0.235 79 L C 0.358 177.262 176.870 0.056 0.000 1.127 79 L CA 0.666 55.513 54.840 0.013 0.000 0.914 79 L CB -0.743 41.261 42.059 -0.092 0.000 1.193 79 L HN 0.507 nan 8.230 nan 0.000 0.502 80 R N 0.726 121.297 120.500 0.119 0.000 2.621 80 R HA 0.644 4.984 4.340 0.000 0.000 0.292 80 R C -2.708 173.625 176.300 0.055 0.000 0.969 80 R CA -1.605 54.533 56.100 0.065 0.000 0.887 80 R CB 1.027 31.340 30.300 0.022 0.000 1.180 80 R HN -0.179 nan 8.270 nan 0.000 0.450 81 P HA 0.222 nan 4.420 nan 0.000 0.274 81 P C -1.127 176.109 177.300 -0.106 0.000 1.237 81 P CA -0.511 62.488 63.100 -0.169 0.000 0.793 81 P CB 1.021 32.553 31.700 -0.280 0.000 0.977 82 L N 0.506 121.698 121.223 -0.051 0.000 2.472 82 L HA 0.467 4.807 4.340 0.000 0.000 0.260 82 L C -0.936 175.943 176.870 0.015 0.000 0.963 82 L CA -0.081 54.768 54.840 0.014 0.000 0.829 82 L CB 2.265 44.347 42.059 0.039 0.000 1.348 82 L HN 0.289 nan 8.230 nan 0.000 0.408 83 T N 5.101 119.683 114.554 0.047 0.000 2.842 83 T HA 0.603 4.953 4.350 0.000 0.000 0.308 83 T C -1.035 173.720 174.700 0.091 0.000 1.041 83 T CA -0.187 61.937 62.100 0.040 0.000 0.964 83 T CB 0.392 69.267 68.868 0.012 0.000 0.972 83 T HN 0.241 nan 8.240 nan 0.000 0.460 84 L N 4.050 125.319 121.223 0.075 0.000 2.287 84 L HA 0.540 4.881 4.340 0.000 0.000 0.287 84 L C -0.061 176.841 176.870 0.055 0.000 1.022 84 L CA -0.659 54.234 54.840 0.088 0.000 0.814 84 L CB 1.238 43.341 42.059 0.074 0.000 1.217 84 L HN 0.574 nan 8.230 nan 0.000 0.420 85 D N 2.689 123.124 120.400 0.059 0.000 2.481 85 D HA 0.298 4.938 4.640 0.000 0.000 0.246 85 D C -0.710 175.606 176.300 0.027 0.000 1.109 85 D CA -0.195 53.827 54.000 0.037 0.000 0.845 85 D CB 0.914 41.736 40.800 0.036 0.000 1.160 85 D HN 0.436 nan 8.370 nan 0.000 0.534 86 D N 2.259 122.666 120.400 0.012 0.000 2.802 86 D HA -0.139 4.502 4.640 0.000 0.000 0.229 86 D C -0.799 175.481 176.300 -0.034 0.000 1.203 86 D CA 0.562 54.561 54.000 -0.002 0.000 0.712 86 D CB -0.607 40.199 40.800 0.010 0.000 0.973 86 D HN 0.107 nan 8.370 nan 0.000 0.407 87 V N 1.187 121.054 119.914 -0.078 0.000 2.435 87 V HA 0.229 4.349 4.120 0.000 0.000 0.290 87 V C 0.424 176.322 176.094 -0.325 0.000 1.030 87 V CA -0.714 61.447 62.300 -0.232 0.000 0.881 87 V CB 2.197 33.843 31.823 -0.295 0.000 0.983 87 V HN 0.132 nan 8.190 nan 0.000 0.445 88 D N 2.945 123.103 120.400 -0.404 0.000 2.177 88 D HA 0.373 5.013 4.640 0.000 0.000 0.247 88 D C -0.472 175.495 176.300 -0.555 0.000 1.063 88 D CA -0.163 53.651 54.000 -0.310 0.000 0.867 88 D CB 1.453 42.164 40.800 -0.149 0.000 1.168 88 D HN 0.353 nan 8.370 nan 0.000 0.445 89 F N 0.797 120.714 119.950 -0.055 0.000 2.815 89 F HA 0.133 4.661 4.527 0.000 0.000 0.323 89 F C 0.799 176.591 175.800 -0.015 0.000 1.151 89 F CA -0.421 57.544 58.000 -0.057 0.000 1.191 89 F CB 0.383 39.311 39.000 -0.120 0.000 1.069 89 F HN 0.133 nan 8.300 nan 0.000 0.514 90 T N 3.223 117.847 114.554 0.117 0.000 2.750 90 T HA 0.067 4.418 4.350 0.000 0.000 0.277 90 T C 1.202 175.968 174.700 0.109 0.000 0.996 90 T CA 0.964 63.118 62.100 0.091 0.000 1.195 90 T CB -0.065 68.838 68.868 0.057 0.000 0.963 90 T HN 0.427 nan 8.240 nan 0.000 0.516 91 L N -0.043 121.238 121.223 0.097 0.000 5.174 91 L HA -0.266 4.075 4.340 0.000 0.000 0.420 91 L C 1.340 178.289 176.870 0.131 0.000 0.973 91 L CA 0.760 55.657 54.840 0.095 0.000 1.381 91 L CB -2.162 39.948 42.059 0.085 0.000 1.819 91 L HN 0.777 nan 8.230 nan 0.000 0.645 92 A N 0.253 123.188 122.820 0.191 0.000 2.536 92 A HA 0.424 4.744 4.320 0.000 0.000 0.234 92 A C 0.326 178.012 177.584 0.170 0.000 1.076 92 A CA 0.533 52.728 52.037 0.264 0.000 0.769 92 A CB 0.300 19.556 19.000 0.427 0.000 1.020 92 A HN 0.126 nan 8.150 nan 0.000 0.508 93 V N 2.907 122.951 119.914 0.217 0.000 2.313 93 V HA 0.251 4.371 4.120 0.000 0.000 0.278 93 V C 0.417 176.598 176.094 0.144 0.000 1.017 93 V CA -0.001 62.382 62.300 0.138 0.000 0.823 93 V CB 0.858 32.757 31.823 0.127 0.000 1.010 93 V HN 0.771 nan 8.190 nan 0.000 0.443 94 L N 3.898 125.129 121.223 0.013 0.000 2.910 94 L HA 0.378 4.718 4.340 0.000 0.000 0.252 94 L C 1.581 178.430 176.870 -0.035 0.000 1.195 94 L CA -0.146 54.662 54.840 -0.053 0.000 1.003 94 L CB 0.383 42.292 42.059 -0.250 0.000 1.328 94 L HN 0.799 nan 8.230 nan 0.000 0.540 95 G N -0.343 108.457 108.800 -0.000 0.000 2.287 95 G HA2 0.223 4.184 3.960 0.000 0.000 0.235 95 G HA3 0.223 4.184 3.960 0.000 0.000 0.235 95 G C 1.223 176.123 174.900 -0.000 0.000 1.258 95 G CA 0.499 45.596 45.100 -0.004 0.000 0.884 95 G HN 0.497 nan 8.290 nan 0.000 0.518 96 G N 1.979 110.772 108.800 -0.012 0.000 2.270 96 G HA2 -0.355 3.605 3.960 0.000 0.000 0.268 96 G HA3 -0.355 3.605 3.960 0.000 0.000 0.268 96 G C 0.768 175.660 174.900 -0.013 0.000 0.982 96 G CA 0.560 45.656 45.100 -0.008 0.000 0.628 96 G HN 0.843 nan 8.290 nan 0.000 0.544 97 N N 1.095 119.781 118.700 -0.022 0.000 2.340 97 N HA 0.328 5.069 4.740 0.000 0.000 0.236 97 N C -0.507 174.972 175.510 -0.053 0.000 1.296 97 N CA 0.636 53.665 53.050 -0.035 0.000 0.896 97 N CB 0.648 39.094 38.487 -0.068 0.000 1.127 97 N HN 0.391 nan 8.380 nan 0.000 0.442 98 D N 0.881 121.252 120.400 -0.049 0.000 2.414 98 D HA 0.290 4.931 4.640 0.000 0.000 0.232 98 D C -0.323 175.937 176.300 -0.067 0.000 1.070 98 D CA -0.412 53.561 54.000 -0.045 0.000 0.839 98 D CB 0.419 41.209 40.800 -0.016 0.000 1.079 98 D HN 0.222 nan 8.370 nan 0.000 0.521 99 L N 2.778 123.947 121.223 -0.090 0.000 2.857 99 L HA 0.358 4.698 4.340 0.000 0.000 0.249 99 L C 1.019 177.842 176.870 -0.078 0.000 1.172 99 L CA -0.370 54.405 54.840 -0.109 0.000 0.980 99 L CB -0.249 41.709 42.059 -0.168 0.000 1.299 99 L HN 0.250 nan 8.230 nan 0.000 0.535 100 R N 0.605 121.073 120.500 -0.054 0.000 2.538 100 R HA 0.170 4.510 4.340 0.000 0.000 0.273 100 R C 1.473 177.750 176.300 -0.039 0.000 0.967 100 R CA 1.211 57.287 56.100 -0.041 0.000 1.101 100 R CB -0.074 30.211 30.300 -0.026 0.000 0.908 100 R HN 0.417 nan 8.270 nan 0.000 0.411 101 G N 2.284 111.061 108.800 -0.038 0.000 2.245 101 G HA2 -0.320 3.640 3.960 0.000 0.000 0.264 101 G HA3 -0.320 3.640 3.960 0.000 0.000 0.264 101 G C 0.307 175.182 174.900 -0.043 0.000 0.985 101 G CA 0.015 45.093 45.100 -0.036 0.000 0.625 101 G HN 0.455 nan 8.290 nan 0.000 0.536 102 L N 0.833 122.024 121.223 -0.053 0.000 2.456 102 L HA 0.242 4.583 4.340 0.000 0.000 0.272 102 L C 0.677 177.519 176.870 -0.047 0.000 1.189 102 L CA -0.466 54.341 54.840 -0.056 0.000 0.846 102 L CB 0.492 42.503 42.059 -0.080 0.000 1.111 102 L HN 0.229 nan 8.230 nan 0.000 0.475 103 N N 3.861 122.540 118.700 -0.035 0.000 2.439 103 N HA 0.237 4.977 4.740 0.000 0.000 0.249 103 N C -0.458 175.040 175.510 -0.020 0.000 1.003 103 N CA -0.198 52.837 53.050 -0.025 0.000 0.942 103 N CB 0.876 39.353 38.487 -0.017 0.000 1.115 103 N HN 0.526 nan 8.380 nan 0.000 0.505 104 L N 2.640 123.848 121.223 -0.023 0.000 3.094 104 L HA 0.223 4.563 4.340 0.000 0.000 0.254 104 L C 0.305 177.174 176.870 -0.002 0.000 1.298 104 L CA -0.351 54.481 54.840 -0.013 0.000 1.050 104 L CB 0.034 42.070 42.059 -0.039 0.000 1.420 104 L HN 0.331 nan 8.230 nan 0.000 0.548 105 T N 1.103 115.657 114.554 0.000 0.000 2.871 105 T HA 0.155 4.506 4.350 0.000 0.000 0.296 105 T C 1.230 175.936 174.700 0.010 0.000 0.998 105 T CA 0.928 63.031 62.100 0.004 0.000 1.162 105 T CB 0.672 69.542 68.868 0.004 0.000 0.947 105 T HN 0.692 nan 8.240 nan 0.000 0.536 106 G N 2.439 111.246 108.800 0.011 0.000 2.338 106 G HA2 -0.243 3.717 3.960 0.000 0.000 0.296 106 G HA3 -0.243 3.717 3.960 0.000 0.000 0.296 106 G C 0.303 175.215 174.900 0.019 0.000 1.040 106 G CA -0.288 44.821 45.100 0.014 0.000 1.004 106 G HN 0.885 nan 8.290 nan 0.000 0.509 107 C N 0.121 119.437 119.300 0.028 0.000 2.341 107 C HA 0.580 5.040 4.460 0.000 0.000 0.338 107 C C 1.209 176.233 174.990 0.057 0.000 1.257 107 C CA -0.885 58.167 59.018 0.055 0.000 1.883 107 C CB 0.753 28.552 27.740 0.099 0.000 2.334 107 C HN 0.612 nan 8.230 nan 0.000 0.524 108 R N 3.296 123.830 120.500 0.056 0.000 2.296 108 R HA 0.326 4.666 4.340 0.000 0.000 0.323 108 R C -0.345 176.014 176.300 0.098 0.000 1.067 108 R CA 0.197 56.328 56.100 0.051 0.000 0.946 108 R CB 0.260 30.577 30.300 0.027 0.000 0.991 108 R HN 0.685 nan 8.270 nan 0.000 0.448 109 L N 4.743 126.003 121.223 0.062 0.000 3.186 109 L HA 0.315 4.655 4.340 0.000 0.000 0.292 109 L C -0.048 176.837 176.870 0.025 0.000 1.303 109 L CA -0.274 54.598 54.840 0.053 0.000 0.940 109 L CB 0.396 42.450 42.059 -0.008 0.000 1.358 109 L HN 0.408 nan 8.230 nan 0.000 0.581 110 R N 0.876 121.397 120.500 0.035 0.000 2.543 110 R HA 0.126 4.466 4.340 0.000 0.000 0.277 110 R C 0.482 176.799 176.300 0.027 0.000 1.074 110 R CA -0.309 55.804 56.100 0.022 0.000 1.076 110 R CB 0.355 30.669 30.300 0.024 0.000 0.993 110 R HN 0.178 nan 8.270 nan 0.000 0.459 111 E N -1.177 119.032 120.200 0.016 0.000 3.049 111 E HA -0.251 4.099 4.350 0.000 0.000 0.272 111 E C -0.360 176.255 176.600 0.025 0.000 1.051 111 E CA 1.338 57.749 56.400 0.019 0.000 0.813 111 E CB -1.636 28.082 29.700 0.029 0.000 1.409 111 E HN 0.670 nan 8.360 nan 0.000 0.454 112 T N 0.876 115.442 114.554 0.019 0.000 2.856 112 T HA 0.209 4.559 4.350 0.000 0.000 0.306 112 T C 0.357 175.053 174.700 -0.006 0.000 1.062 112 T CA 0.338 62.449 62.100 0.017 0.000 1.083 112 T CB 1.408 70.271 68.868 -0.008 0.000 0.984 112 T HN 0.179 nan 8.240 nan 0.000 0.542 113 S N 1.151 116.848 115.700 -0.005 0.000 2.489 113 S HA 0.531 5.001 4.470 0.000 0.000 0.291 113 S C 0.040 174.614 174.600 -0.044 0.000 1.151 113 S CA -0.816 57.376 58.200 -0.013 0.000 1.082 113 S CB 0.076 63.283 63.200 0.012 0.000 1.019 113 S HN 0.607 nan 8.310 nan 0.000 0.492 114 L N 4.777 125.970 121.223 -0.049 0.000 3.439 114 L HA 0.274 4.614 4.340 0.000 0.000 0.313 114 L C -0.226 176.613 176.870 -0.051 0.000 1.292 114 L CA -0.436 54.363 54.840 -0.068 0.000 1.020 114 L CB 1.020 43.026 42.059 -0.088 0.000 1.424 114 L HN 0.647 nan 8.230 nan 0.000 0.612 115 V N -2.387 117.507 119.914 -0.032 0.000 2.539 115 V HA 0.039 4.159 4.120 0.000 0.000 0.300 115 V C 1.045 177.126 176.094 -0.022 0.000 1.019 115 V CA 0.218 62.504 62.300 -0.023 0.000 1.160 115 V CB 0.352 32.168 31.823 -0.012 0.000 0.901 115 V HN 0.547 nan 8.190 nan 0.000 0.481 116 D N 1.318 121.705 120.400 -0.021 0.000 3.006 116 D HA -0.176 4.464 4.640 0.000 0.000 0.208 116 D C 0.655 176.939 176.300 -0.028 0.000 1.116 116 D CA 1.764 55.753 54.000 -0.019 0.000 0.998 116 D CB -0.798 39.995 40.800 -0.011 0.000 1.124 116 D HN 0.955 nan 8.370 nan 0.000 0.413 117 T N 1.391 115.920 114.554 -0.042 0.000 2.908 117 T HA 0.077 4.427 4.350 0.000 0.000 0.301 117 T C 0.127 174.793 174.700 -0.057 0.000 1.019 117 T CA 0.151 62.214 62.100 -0.061 0.000 1.152 117 T CB 1.052 69.867 68.868 -0.089 0.000 0.966 117 T HN 0.092 nan 8.240 nan 0.000 0.540 118 D N 2.827 123.194 120.400 -0.055 0.000 2.359 118 D HA 0.338 4.978 4.640 0.000 0.000 0.230 118 D C -0.193 176.072 176.300 -0.059 0.000 1.118 118 D CA -0.607 53.366 54.000 -0.046 0.000 0.844 118 D CB 0.429 41.210 40.800 -0.032 0.000 1.059 118 D HN 0.242 nan 8.370 nan 0.000 0.493 119 L N 3.055 124.244 121.223 -0.057 0.000 3.289 119 L HA 0.392 4.733 4.340 0.000 0.000 0.291 119 L C 0.565 177.408 176.870 -0.046 0.000 1.279 119 L CA -0.563 54.239 54.840 -0.064 0.000 1.025 119 L CB -0.074 41.935 42.059 -0.082 0.000 1.413 119 L HN 0.146 nan 8.230 nan 0.000 0.593 120 R N 1.127 121.606 120.500 -0.034 0.000 2.640 120 R HA 0.125 4.465 4.340 0.000 0.000 0.270 120 R C 0.727 177.012 176.300 -0.026 0.000 1.024 120 R CA 0.213 56.298 56.100 -0.024 0.000 1.085 120 R CB 0.032 30.322 30.300 -0.017 0.000 0.963 120 R HN 0.130 nan 8.270 nan 0.000 0.426 121 K N -0.710 119.677 120.400 -0.021 0.000 3.472 121 K HA -0.263 4.057 4.320 0.000 0.000 0.315 121 K C -0.233 176.352 176.600 -0.026 0.000 1.320 121 K CA 0.969 57.243 56.287 -0.021 0.000 0.962 121 K CB -1.875 30.613 32.500 -0.019 0.000 1.251 121 K HN 0.600 nan 8.250 nan 0.000 0.443 122 C N 0.781 120.062 119.300 -0.033 0.000 2.727 122 C HA 0.212 4.673 4.460 0.000 0.000 0.401 122 C C 1.236 176.208 174.990 -0.030 0.000 1.294 122 C CA -0.551 58.444 59.018 -0.039 0.000 2.134 122 C CB 0.464 28.171 27.740 -0.054 0.000 2.724 122 C HN 0.183 nan 8.230 nan 0.000 0.677 123 V N 3.918 123.814 119.914 -0.029 0.000 2.313 123 V HA 0.249 4.369 4.120 0.000 0.000 0.278 123 V C 0.220 176.302 176.094 -0.021 0.000 1.017 123 V CA 0.126 62.414 62.300 -0.020 0.000 0.823 123 V CB 1.037 32.851 31.823 -0.016 0.000 1.010 123 V HN 0.745 nan 8.190 nan 0.000 0.443 124 L N 4.637 125.850 121.223 -0.017 0.000 2.965 124 L HA 0.382 4.722 4.340 0.000 0.000 0.254 124 L C 1.052 177.920 176.870 -0.003 0.000 1.220 124 L CA -0.213 54.616 54.840 -0.018 0.000 1.023 124 L CB 0.099 42.139 42.059 -0.030 0.000 1.355 124 L HN 0.505 nan 8.230 nan 0.000 0.545 125 R N 0.917 121.418 120.500 0.002 0.000 2.513 125 R HA 0.127 4.467 4.340 0.000 0.000 0.333 125 R C 1.281 177.588 176.300 0.012 0.000 0.925 125 R CA 0.957 57.063 56.100 0.010 0.000 1.072 125 R CB -0.163 30.142 30.300 0.008 0.000 0.914 125 R HN 0.386 nan 8.270 nan 0.000 0.408 126 G N 1.726 110.537 108.800 0.018 0.000 2.198 126 G HA2 -0.310 3.650 3.960 0.000 0.000 0.260 126 G HA3 -0.310 3.650 3.960 0.000 0.000 0.260 126 G C 0.056 174.964 174.900 0.014 0.000 1.025 126 G CA 0.077 45.188 45.100 0.018 0.000 0.769 126 G HN 0.815 nan 8.290 nan 0.000 0.507 127 A N -0.136 122.689 122.820 0.008 0.000 2.301 127 A HA 0.592 4.912 4.320 0.000 0.000 0.298 127 A C 0.142 177.725 177.584 -0.001 0.000 1.185 127 A CA -0.016 52.022 52.037 0.003 0.000 0.830 127 A CB 0.768 19.763 19.000 -0.009 0.000 1.112 127 A HN 0.323 nan 8.150 nan 0.000 0.508 128 D N 2.572 122.975 120.400 0.005 0.000 2.422 128 D HA 0.295 4.935 4.640 0.000 0.000 0.227 128 D C -0.038 176.256 176.300 -0.011 0.000 1.190 128 D CA -0.141 53.860 54.000 0.002 0.000 0.905 128 D CB 0.377 41.184 40.800 0.011 0.000 1.034 128 D HN 0.225 nan 8.370 nan 0.000 0.507 129 L N 2.369 123.572 121.223 -0.034 0.000 2.653 129 L HA 0.162 4.503 4.340 0.000 0.000 0.232 129 L C 0.895 177.735 176.870 -0.050 0.000 1.169 129 L CA 0.033 54.841 54.840 -0.054 0.000 0.951 129 L CB -0.579 41.421 42.059 -0.098 0.000 1.181 129 L HN 0.218 nan 8.230 nan 0.000 0.460 130 S N 0.890 116.574 115.700 -0.026 0.000 2.673 130 S HA 0.249 4.720 4.470 0.000 0.000 0.308 130 S C 1.313 175.903 174.600 -0.016 0.000 1.246 130 S CA 0.654 58.844 58.200 -0.017 0.000 1.077 130 S CB -0.291 62.909 63.200 0.001 0.000 0.814 130 S HN 0.729 nan 8.310 nan 0.000 0.503 131 G N 3.112 111.899 108.800 -0.021 0.000 2.338 131 G HA2 -0.073 3.887 3.960 0.000 0.000 0.296 131 G HA3 -0.073 3.887 3.960 0.000 0.000 0.296 131 G C 0.036 174.924 174.900 -0.019 0.000 1.040 131 G CA 0.091 45.181 45.100 -0.016 0.000 1.004 131 G HN 1.120 nan 8.290 nan 0.000 0.509 132 A N -0.263 122.536 122.820 -0.036 0.000 2.312 132 A HA 0.866 5.186 4.320 0.000 0.000 0.328 132 A C 0.528 178.088 177.584 -0.042 0.000 1.158 132 A CA -0.576 51.438 52.037 -0.037 0.000 0.821 132 A CB 0.867 19.834 19.000 -0.054 0.000 1.170 132 A HN 0.633 nan 8.150 nan 0.000 0.490 133 R N 0.993 121.474 120.500 -0.033 0.000 2.216 133 R HA 0.348 4.688 4.340 0.000 0.000 0.332 133 R C 0.328 176.602 176.300 -0.043 0.000 1.056 133 R CA 0.632 56.713 56.100 -0.031 0.000 0.901 133 R CB 0.385 30.674 30.300 -0.018 0.000 1.039 133 R HN 0.811 nan 8.270 nan 0.000 0.456 134 T N -0.463 114.061 114.554 -0.051 0.000 3.266 134 T HA 0.113 4.464 4.350 0.000 0.000 0.278 134 T C 0.249 174.924 174.700 -0.041 0.000 1.010 134 T CA -0.483 61.582 62.100 -0.058 0.000 0.909 134 T CB 0.386 69.203 68.868 -0.086 0.000 1.122 134 T HN 0.335 nan 8.240 nan 0.000 0.536 135 T N 2.404 116.940 114.554 -0.029 0.000 2.908 135 T HA 0.400 4.750 4.350 0.000 0.000 0.301 135 T C 1.571 176.261 174.700 -0.016 0.000 1.019 135 T CA 1.194 63.283 62.100 -0.019 0.000 1.152 135 T CB -0.003 68.857 68.868 -0.014 0.000 0.966 135 T HN 0.850 nan 8.240 nan 0.000 0.540 136 G N 2.575 111.370 108.800 -0.009 0.000 2.225 136 G HA2 -0.200 3.761 3.960 0.000 0.000 0.272 136 G HA3 -0.200 3.761 3.960 0.000 0.000 0.272 136 G C 0.372 175.265 174.900 -0.012 0.000 0.996 136 G CA 0.206 45.302 45.100 -0.006 0.000 0.710 136 G HN 1.237 nan 8.290 nan 0.000 0.522 137 A N -0.259 122.548 122.820 -0.021 0.000 2.498 137 A HA 0.587 4.907 4.320 0.000 0.000 0.239 137 A C 0.839 178.409 177.584 -0.023 0.000 1.068 137 A CA 0.241 52.258 52.037 -0.033 0.000 0.766 137 A CB 0.217 19.187 19.000 -0.050 0.000 1.003 137 A HN 0.544 nan 8.150 nan 0.000 0.497 138 R N 2.191 122.675 120.500 -0.027 0.000 2.215 138 R HA 0.413 4.753 4.340 0.000 0.000 0.337 138 R C -0.560 175.726 176.300 -0.025 0.000 1.010 138 R CA -0.103 55.987 56.100 -0.018 0.000 0.871 138 R CB 0.595 30.885 30.300 -0.016 0.000 1.134 138 R HN 0.691 nan 8.270 nan 0.000 0.477 139 L N 2.081 123.295 121.223 -0.014 0.000 3.168 139 L HA 0.213 4.554 4.340 0.000 0.000 0.277 139 L C -0.599 176.269 176.870 -0.002 0.000 1.245 139 L CA -0.252 54.578 54.840 -0.017 0.000 1.035 139 L CB 0.399 42.444 42.059 -0.023 0.000 1.399 139 L HN 0.556 nan 8.230 nan 0.000 0.580 140 D N 0.746 121.146 120.400 0.001 0.000 2.488 140 D HA 0.025 4.666 4.640 0.000 0.000 0.238 140 D C 0.359 176.657 176.300 -0.003 0.000 1.138 140 D CA 0.563 54.566 54.000 0.004 0.000 0.873 140 D CB 0.353 41.155 40.800 0.004 0.000 1.183 140 D HN 0.049 nan 8.370 nan 0.000 0.458 141 D N -0.345 120.054 120.400 -0.003 0.000 3.039 141 D HA -0.216 4.425 4.640 0.000 0.000 0.222 141 D C -0.394 175.901 176.300 -0.009 0.000 1.179 141 D CA 1.156 55.152 54.000 -0.007 0.000 0.880 141 D CB -1.082 39.713 40.800 -0.009 0.000 1.115 141 D HN 0.471 nan 8.370 nan 0.000 0.416 142 A N 0.132 122.949 122.820 -0.006 0.000 2.302 142 A HA 0.431 4.752 4.320 0.000 0.000 0.285 142 A C 0.153 177.737 177.584 0.001 0.000 1.105 142 A CA -0.356 51.676 52.037 -0.009 0.000 0.816 142 A CB 0.879 19.869 19.000 -0.016 0.000 1.067 142 A HN 0.030 nan 8.150 nan 0.000 0.489 143 D N 1.880 122.279 120.400 -0.002 0.000 2.347 143 D HA 0.346 4.986 4.640 0.000 0.000 0.235 143 D C 0.287 176.596 176.300 0.015 0.000 1.149 143 D CA 0.079 54.082 54.000 0.005 0.000 0.850 143 D CB 0.701 41.501 40.800 -0.001 0.000 1.061 143 D HN 0.435 nan 8.370 nan 0.000 0.487 144 L N 3.152 124.399 121.223 0.040 0.000 2.693 144 L HA 0.243 4.583 4.340 0.000 0.000 0.235 144 L C 1.099 178.018 176.870 0.081 0.000 1.127 144 L CA -0.332 54.545 54.840 0.062 0.000 0.914 144 L CB 0.185 42.314 42.059 0.117 0.000 1.193 144 L HN 0.079 nan 8.230 nan 0.000 0.502 145 R N 1.199 121.734 120.500 0.058 0.000 2.494 145 R HA 0.037 4.377 4.340 0.000 0.000 0.291 145 R C 1.259 177.589 176.300 0.051 0.000 0.953 145 R CA 0.931 57.062 56.100 0.051 0.000 1.098 145 R CB -0.115 30.201 30.300 0.026 0.000 0.911 145 R HN 0.356 nan 8.270 nan 0.000 0.407 146 G N 1.534 110.372 108.800 0.063 0.000 2.203 146 G HA2 -0.332 3.628 3.960 0.000 0.000 0.263 146 G HA3 -0.332 3.628 3.960 0.000 0.000 0.263 146 G C 0.090 175.024 174.900 0.056 0.000 1.012 146 G CA 0.300 45.433 45.100 0.055 0.000 0.749 146 G HN 0.837 nan 8.290 nan 0.000 0.512 147 A N -0.311 122.551 122.820 0.070 0.000 2.306 147 A HA 0.783 5.103 4.320 0.000 0.000 0.314 147 A C 0.570 178.189 177.584 0.058 0.000 1.164 147 A CA 0.388 52.452 52.037 0.046 0.000 0.822 147 A CB 0.852 19.867 19.000 0.025 0.000 1.130 147 A HN 0.611 nan 8.150 nan 0.000 0.496 148 T N 2.075 116.649 114.554 0.032 0.000 2.780 148 T HA 0.493 4.843 4.350 0.000 0.000 0.294 148 T C 0.164 174.858 174.700 -0.011 0.000 0.949 148 T CA 0.174 62.294 62.100 0.034 0.000 1.074 148 T CB 0.158 69.043 68.868 0.028 0.000 0.910 148 T HN 1.328 nan 8.240 nan 0.000 0.501 149 V N 0.557 120.462 119.914 -0.013 0.000 3.181 149 V HA 0.702 4.823 4.120 0.000 0.000 0.308 149 V C -1.259 174.787 176.094 -0.080 0.000 1.214 149 V CA -1.275 60.948 62.300 -0.128 0.000 1.053 149 V CB 2.440 34.035 31.823 -0.380 0.000 1.069 149 V HN 0.561 nan 8.190 nan 0.000 0.441 150 D N 1.825 122.147 120.400 -0.130 0.000 2.225 150 D HA 0.453 5.093 4.640 0.000 0.000 0.249 150 D C -1.949 174.319 176.300 -0.053 0.000 1.052 150 D CA -1.684 52.287 54.000 -0.049 0.000 0.909 150 D CB 1.974 42.749 40.800 -0.041 0.000 1.186 150 D HN 0.373 nan 8.370 nan 0.000 0.431 151 P HA -0.181 nan 4.420 nan 0.000 0.216 151 P C 1.600 178.983 177.300 0.138 0.000 1.150 151 P CA 0.597 63.837 63.100 0.234 0.000 0.843 151 P CB 0.320 32.129 31.700 0.181 0.000 0.787 152 V N -0.329 119.607 119.914 0.038 0.000 2.469 152 V HA -0.237 3.883 4.120 0.000 0.000 0.251 152 V C 2.031 178.119 176.094 -0.010 0.000 1.064 152 V CA 1.618 63.925 62.300 0.011 0.000 1.066 152 V CB -1.040 30.776 31.823 -0.012 0.000 0.667 152 V HN 0.037 nan 8.190 nan 0.000 0.461 153 L N -1.240 119.920 121.223 -0.105 0.000 2.056 153 L HA -0.137 4.203 4.340 0.000 0.000 0.207 153 L C 2.236 179.080 176.870 -0.043 0.000 1.078 153 L CA 2.154 56.892 54.840 -0.171 0.000 0.749 153 L CB -0.353 41.473 42.059 -0.388 0.000 0.901 153 L HN 0.474 nan 8.230 nan 0.000 0.433 154 W N 0.030 121.427 121.300 0.161 0.000 2.468 154 W HA -0.116 4.545 4.660 0.000 0.000 0.262 154 W C 2.401 179.123 176.519 0.337 0.000 1.241 154 W CA 0.243 57.776 57.345 0.312 0.000 1.232 154 W CB 0.026 29.681 29.460 0.324 0.000 1.124 154 W HN 0.090 nan 8.180 nan 0.000 0.597 155 R N -1.166 119.518 120.500 0.307 0.000 2.254 155 R HA 0.041 4.381 4.340 0.000 0.000 0.193 155 R C 2.078 178.418 176.300 0.068 0.000 0.929 155 R CA 1.547 57.699 56.100 0.086 0.000 1.038 155 R CB -0.199 30.049 30.300 -0.087 0.000 1.009 155 R HN 0.159 nan 8.270 nan 0.000 0.512 156 T N -2.720 111.877 114.554 0.071 0.000 2.971 156 T HA 0.332 4.683 4.350 0.000 0.000 0.252 156 T C 0.739 175.470 174.700 0.052 0.000 1.022 156 T CA -0.146 61.979 62.100 0.041 0.000 0.980 156 T CB 0.482 69.354 68.868 0.007 0.000 1.044 156 T HN 0.070 nan 8.240 nan 0.000 0.501 157 A N 2.425 125.287 122.820 0.070 0.000 2.363 157 A HA 0.622 4.942 4.320 0.000 0.000 0.270 157 A C 0.631 178.275 177.584 0.101 0.000 1.121 157 A CA -0.426 51.644 52.037 0.055 0.000 0.800 157 A CB 0.228 19.234 19.000 0.010 0.000 1.052 157 A HN 0.662 nan 8.150 nan 0.000 0.493 158 S N 1.830 117.571 115.700 0.067 0.000 2.474 158 S HA 0.487 4.957 4.470 0.000 0.000 0.276 158 S C -0.365 174.281 174.600 0.076 0.000 1.227 158 S CA -0.340 57.907 58.200 0.078 0.000 1.050 158 S CB 0.082 63.311 63.200 0.049 0.000 0.939 158 S HN 0.533 nan 8.310 nan 0.000 0.490 159 L N 3.889 125.173 121.223 0.102 0.000 2.960 159 L HA 0.311 4.651 4.340 0.000 0.000 0.274 159 L C -0.823 176.070 176.870 0.039 0.000 1.327 159 L CA -0.479 54.409 54.840 0.081 0.000 0.860 159 L CB 0.937 43.081 42.059 0.143 0.000 1.239 159 L HN 0.541 nan 8.230 nan 0.000 0.551 160 V N 0.934 120.866 119.914 0.030 0.000 2.427 160 V HA 0.403 4.523 4.120 0.000 0.000 0.268 160 V C 1.419 177.512 176.094 -0.002 0.000 1.046 160 V CA 0.458 62.765 62.300 0.012 0.000 0.970 160 V CB 0.433 32.266 31.823 0.017 0.000 1.001 160 V HN 0.801 nan 8.190 nan 0.000 0.476 161 G N 3.854 112.643 108.800 -0.018 0.000 2.162 161 G HA2 -0.135 3.826 3.960 0.000 0.000 0.260 161 G HA3 -0.135 3.826 3.960 0.000 0.000 0.260 161 G C 0.415 175.303 174.900 -0.020 0.000 0.976 161 G CA 0.111 45.198 45.100 -0.022 0.000 0.655 161 G HN 1.464 nan 8.290 nan 0.000 0.533 162 A N 0.073 122.884 122.820 -0.014 0.000 2.425 162 A HA 0.688 5.008 4.320 0.000 0.000 0.249 162 A C 0.810 178.387 177.584 -0.011 0.000 1.084 162 A CA 0.062 52.101 52.037 0.002 0.000 0.781 162 A CB 0.274 19.296 19.000 0.037 0.000 1.019 162 A HN 0.581 nan 8.150 nan 0.000 0.490 163 R N 0.598 121.097 120.500 -0.001 0.000 2.297 163 R HA 0.519 4.859 4.340 0.000 0.000 0.308 163 R C -0.481 175.824 176.300 0.009 0.000 1.029 163 R CA -0.456 55.638 56.100 -0.011 0.000 0.929 163 R CB 1.134 31.429 30.300 -0.008 0.000 1.046 163 R HN 0.658 nan 8.270 nan 0.000 0.461 164 V N -1.453 118.445 119.914 -0.026 0.000 3.007 164 V HA 0.482 4.602 4.120 0.000 0.000 0.311 164 V C -0.915 175.149 176.094 -0.050 0.000 1.120 164 V CA -1.312 60.976 62.300 -0.021 0.000 0.980 164 V CB 2.144 33.910 31.823 -0.094 0.000 1.033 164 V HN 0.833 nan 8.190 nan 0.000 0.429 165 D N 1.755 122.138 120.400 -0.028 0.000 2.387 165 D HA 0.479 5.119 4.640 0.000 0.000 0.255 165 D C 1.156 177.422 176.300 -0.057 0.000 1.081 165 D CA -0.243 53.738 54.000 -0.033 0.000 0.994 165 D CB 1.507 42.304 40.800 -0.006 0.000 1.127 165 D HN 0.281 nan 8.370 nan 0.000 0.513 166 V N 0.607 120.492 119.914 -0.048 0.000 2.250 166 V HA -0.314 3.806 4.120 0.000 0.000 0.250 166 V C 1.852 177.913 176.094 -0.054 0.000 1.060 166 V CA 2.450 64.719 62.300 -0.053 0.000 1.030 166 V CB -0.664 31.138 31.823 -0.035 0.000 0.643 166 V HN 0.641 nan 8.190 nan 0.000 0.445 167 D N -0.679 119.703 120.400 -0.030 0.000 2.133 167 D HA -0.227 4.413 4.640 0.000 0.000 0.195 167 D C 2.327 178.605 176.300 -0.036 0.000 0.997 167 D CA 1.660 55.650 54.000 -0.018 0.000 0.840 167 D CB -0.149 40.657 40.800 0.010 0.000 0.947 167 D HN 0.593 nan 8.370 nan 0.000 0.452 168 Q N 0.242 120.015 119.800 -0.045 0.000 2.170 168 Q HA -0.085 4.255 4.340 0.000 0.000 0.203 168 Q C 2.236 178.041 176.000 -0.324 0.000 0.976 168 Q CA 1.131 56.870 55.803 -0.107 0.000 0.858 168 Q CB -0.058 28.663 28.738 -0.029 0.000 0.907 168 Q HN 0.206 nan 8.270 nan 0.000 0.433 169 A N 0.339 123.013 122.820 -0.245 0.000 1.902 169 A HA -0.142 4.179 4.320 0.000 0.000 0.217 169 A C 2.319 179.804 177.584 -0.165 0.000 1.181 169 A CA 1.246 53.134 52.037 -0.248 0.000 0.623 169 A CB -0.709 18.189 19.000 -0.170 0.000 0.818 169 A HN 0.214 nan 8.150 nan 0.000 0.443 170 V N -0.124 119.720 119.914 -0.117 0.000 2.332 170 V HA -0.283 3.837 4.120 0.000 0.000 0.248 170 V C 3.061 179.101 176.094 -0.089 0.000 1.055 170 V CA 2.001 64.256 62.300 -0.076 0.000 1.038 170 V CB -1.150 30.647 31.823 -0.043 0.000 0.651 170 V HN 0.632 nan 8.190 nan 0.000 0.450 171 A N -0.660 122.087 122.820 -0.121 0.000 1.902 171 A HA -0.255 4.065 4.320 0.000 0.000 0.217 171 A C 2.106 179.557 177.584 -0.222 0.000 1.181 171 A CA 2.127 54.102 52.037 -0.103 0.000 0.623 171 A CB -0.710 18.291 19.000 0.002 0.000 0.818 171 A HN 0.541 nan 8.150 nan 0.000 0.443 172 F N 0.962 120.483 119.950 -0.714 0.000 2.075 172 F HA -0.059 4.468 4.527 0.000 0.000 0.297 172 F C 2.544 178.114 175.800 -0.382 0.000 1.113 172 F CA 1.456 59.020 58.000 -0.727 0.000 1.218 172 F CB -0.533 37.906 39.000 -0.935 0.000 0.984 172 F HN 0.234 nan 8.300 nan 0.000 0.472 173 A N 0.230 122.913 122.820 -0.228 0.000 2.024 173 A HA -0.070 4.250 4.320 0.000 0.000 0.220 173 A C 2.325 179.827 177.584 -0.137 0.000 1.164 173 A CA 1.792 53.705 52.037 -0.207 0.000 0.643 173 A CB -1.496 17.463 19.000 -0.068 0.000 0.806 173 A HN 0.552 nan 8.150 nan 0.000 0.451 174 A N -0.081 122.684 122.820 -0.093 0.000 1.840 174 A HA 0.281 4.601 4.320 0.000 0.000 0.214 174 A C 2.411 179.997 177.584 0.004 0.000 1.198 174 A CA 1.614 53.634 52.037 -0.028 0.000 0.608 174 A CB -1.174 17.823 19.000 -0.004 0.000 0.839 174 A HN 1.179 nan 8.150 nan 0.000 0.443 175 A N -1.306 121.537 122.820 0.037 0.000 2.285 175 A HA -0.120 4.200 4.320 0.000 0.000 0.214 175 A C 1.177 178.830 177.584 0.114 0.000 1.188 175 A CA 1.645 53.752 52.037 0.117 0.000 0.707 175 A CB -0.762 18.395 19.000 0.261 0.000 0.771 175 A HN 0.624 nan 8.150 nan 0.000 0.488 176 H N -2.049 116.899 119.070 -0.204 0.000 2.475 176 H HA 0.400 4.956 4.556 0.000 0.000 0.276 176 H C 1.464 176.718 175.328 -0.123 0.000 1.126 176 H CA -0.055 55.867 56.048 -0.209 0.000 1.023 176 H CB 0.085 29.635 29.762 -0.354 0.000 1.669 176 H HN 0.438 nan 8.280 nan 0.000 0.573 177 G N 0.047 108.849 108.800 0.004 0.000 2.267 177 G HA2 -0.325 3.635 3.960 0.000 0.000 0.257 177 G HA3 -0.325 3.635 3.960 0.000 0.000 0.257 177 G C 0.187 175.085 174.900 -0.004 0.000 0.998 177 G CA 0.252 45.348 45.100 -0.006 0.000 0.620 177 G HN 0.237 nan 8.290 nan 0.000 0.529 178 L N 0.590 121.809 121.223 -0.006 0.000 2.473 178 L HA 0.508 4.848 4.340 0.000 0.000 0.268 178 L C 0.986 177.850 176.870 -0.009 0.000 1.215 178 L CA -0.111 54.723 54.840 -0.010 0.000 0.823 178 L CB 0.913 42.961 42.059 -0.019 0.000 1.099 178 L HN 0.230 nan 8.230 nan 0.000 0.483 179 C N 2.807 122.102 119.300 -0.008 0.000 2.281 179 C HA 0.484 4.944 4.460 0.000 0.000 0.323 179 C C 1.093 176.079 174.990 -0.007 0.000 1.270 179 C CA -0.362 58.653 59.018 -0.005 0.000 1.559 179 C CB 0.107 27.845 27.740 -0.003 0.000 2.239 179 C HN 0.719 nan 8.230 nan 0.000 0.488 180 L N 2.817 124.036 121.223 -0.007 0.000 2.803 180 L HA 0.231 4.572 4.340 0.000 0.000 0.246 180 L C 2.402 179.270 176.870 -0.003 0.000 1.100 180 L CA 0.691 55.527 54.840 -0.008 0.000 0.919 180 L CB -0.567 41.484 42.059 -0.013 0.000 1.285 180 L HN 0.707 nan 8.230 nan 0.000 0.522 181 A N 0.690 123.510 122.820 0.000 0.000 1.929 181 A HA -0.222 4.098 4.320 0.000 0.000 0.221 181 A C 2.096 179.681 177.584 0.002 0.000 1.211 181 A CA 2.573 54.612 52.037 0.004 0.000 0.657 181 A CB -1.170 17.834 19.000 0.006 0.000 0.827 181 A HN 0.431 nan 8.150 nan 0.000 0.462 182 G N -2.181 106.620 108.800 0.001 0.000 2.651 182 G HA2 0.431 4.392 3.960 0.000 0.000 0.226 182 G HA3 0.431 4.392 3.960 0.000 0.000 0.226 182 G C 1.192 176.091 174.900 -0.001 0.000 1.542 182 G CA 0.500 45.600 45.100 0.000 0.000 0.868 182 G HN 1.626 nan 8.290 nan 0.000 0.588 183 G N 0.000 108.799 108.800 -0.002 0.000 5.446 183 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 183 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 183 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 183 G HN 0.000 nan 8.290 nan 0.000 0.925