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 3ew3_1_A DATA FIRST_RESID 0 DATA SEQUENCE HPPYcRNQPG KcQIPLRDLF DRAVVLSHYI HNLSSEMFSE FDKRYTXXXX DATA SEQUENCE XXTKAINScH TSSLATPEDK EQAQQMNQKD FLSLIVSILR SWNEPLYHLV DATA SEQUENCE TEVRGMQEAP EAILSKAVEI EEQTKRLLEG MELIVSQVHP XXXXNEIYPV DATA SEQUENCE WSGLPSLXXX DEESRLSAYY NLLHcLRRDS HKIDNYLKLL KCRIIHNN 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.247 175.328 -0.136 0.000 0.993 0 H CA 0.000 55.992 56.048 -0.094 0.000 1.023 0 H CB 0.000 29.714 29.762 -0.079 0.000 1.292 1 P HA 0.202 nan 4.420 nan 0.000 0.286 1 P C -2.143 174.958 177.300 -0.332 0.000 1.261 1 P CA -1.499 61.470 63.100 -0.219 0.000 0.821 1 P CB 1.071 32.510 31.700 -0.434 0.000 1.013 2 P HA -0.187 nan 4.420 nan 0.000 0.218 2 P C 0.561 177.796 177.300 -0.108 0.000 1.146 2 P CA 1.517 64.537 63.100 -0.134 0.000 0.813 2 P CB -0.183 31.510 31.700 -0.012 0.000 0.778 3 Y N -2.989 117.313 120.300 0.004 0.000 2.485 3 Y HA 0.481 5.028 4.550 -0.004 0.000 0.260 3 Y C 0.805 176.706 175.900 0.002 0.000 1.173 3 Y CA -1.171 56.928 58.100 -0.003 0.000 1.252 3 Y CB -0.976 37.488 38.460 0.008 0.000 1.123 3 Y HN -0.200 nan 8.280 nan 0.000 0.524 4 c N 1.827 120.368 118.600 -0.098 0.000 2.435 4 c HA 0.858 5.426 4.570 -0.004 0.000 0.333 4 c C 0.060 174.084 174.090 -0.111 0.000 1.202 4 c CA -0.533 55.812 56.329 0.026 0.000 1.830 4 c CB 1.315 43.917 42.510 0.153 0.000 2.326 4 c HN 0.685 nan 8.230 nan 0.000 0.507 5 R N 1.716 122.231 120.500 0.026 0.000 2.829 5 R HA 0.391 4.729 4.340 -0.004 0.000 0.267 5 R C 0.660 176.997 176.300 0.062 0.000 1.051 5 R CA 0.158 56.239 56.100 -0.032 0.000 0.927 5 R CB 0.245 30.517 30.300 -0.047 0.000 1.292 5 R HN 0.948 nan 8.270 nan 0.000 0.445 6 N N -0.473 118.251 118.700 0.041 0.000 3.348 6 N HA -0.338 4.399 4.740 -0.004 0.000 0.192 6 N C -0.889 174.661 175.510 0.067 0.000 0.298 6 N CA 2.051 55.128 53.050 0.045 0.000 2.113 6 N CB -0.712 37.797 38.487 0.037 0.000 1.347 6 N HN 0.599 nan 8.380 nan 0.000 0.389 7 Q N 1.725 121.568 119.800 0.072 0.000 2.368 7 Q HA 0.307 4.645 4.340 -0.004 0.000 0.263 7 Q C -1.842 174.202 176.000 0.074 0.000 1.009 7 Q CA -1.771 54.068 55.803 0.060 0.000 0.818 7 Q CB 1.686 30.446 28.738 0.036 0.000 1.239 7 Q HN 0.328 nan 8.270 nan 0.000 0.464 8 P HA -0.103 nan 4.420 nan 0.000 0.221 8 P C 0.414 177.657 177.300 -0.096 0.000 1.145 8 P CA 0.598 63.621 63.100 -0.129 0.000 0.795 8 P CB 0.278 31.784 31.700 -0.324 0.000 0.775 9 G N -0.673 108.102 108.800 -0.042 0.000 2.451 9 G HA2 0.377 4.335 3.960 -0.004 0.000 0.303 9 G HA3 0.377 4.335 3.960 -0.004 0.000 0.303 9 G C 0.417 175.317 174.900 0.001 0.000 1.166 9 G CA -0.257 44.827 45.100 -0.027 0.000 0.884 9 G HN -0.149 nan 8.290 nan 0.000 0.514 10 K N -1.059 119.343 120.400 0.003 0.000 11.134 10 K HA -0.355 3.963 4.320 -0.004 0.000 0.527 10 K C 1.704 178.325 176.600 0.034 0.000 0.391 10 K CA 1.919 58.216 56.287 0.016 0.000 1.928 10 K CB -1.738 30.773 32.500 0.018 0.000 0.781 10 K HN 1.390 nan 8.250 nan 0.000 1.243 11 c N -1.312 117.320 118.600 0.053 0.000 5.885 11 c HA -0.277 4.290 4.570 -0.004 0.000 0.328 11 c C -0.528 173.642 174.090 0.133 0.000 2.433 11 c CA 2.298 58.684 56.329 0.095 0.000 2.197 11 c CB -1.458 41.101 42.510 0.082 0.000 3.236 11 c HN 0.814 nan 8.230 nan 0.000 0.260 12 Q N -0.660 119.209 119.800 0.115 0.000 3.135 12 Q HA -0.159 4.179 4.340 -0.004 0.000 0.048 12 Q C -0.724 175.334 176.000 0.097 0.000 1.656 12 Q CA 0.922 56.778 55.803 0.089 0.000 0.292 12 Q CB -0.121 28.648 28.738 0.051 0.000 0.586 12 Q HN 0.794 nan 8.270 nan 0.000 0.322 13 I N 5.628 126.219 120.570 0.034 0.000 2.505 13 I HA 0.148 4.316 4.170 -0.004 0.000 0.287 13 I C -1.845 174.133 176.117 -0.232 0.000 1.104 13 I CA -1.266 59.947 61.300 -0.146 0.000 1.387 13 I CB -0.179 37.769 38.000 -0.086 0.000 1.404 13 I HN 0.314 nan 8.210 nan 0.000 0.528 14 P HA -0.040 nan 4.420 nan 0.000 0.266 14 P C 0.798 178.009 177.300 -0.147 0.000 1.193 14 P CA -0.216 62.737 63.100 -0.244 0.000 0.770 14 P CB 0.616 32.123 31.700 -0.323 0.000 0.836 15 L N 3.496 124.690 121.223 -0.049 0.000 1.989 15 L HA -0.226 4.111 4.340 -0.004 0.000 0.211 15 L C 2.584 179.493 176.870 0.066 0.000 1.071 15 L CA 1.960 56.835 54.840 0.058 0.000 0.749 15 L CB -0.786 41.330 42.059 0.094 0.000 0.890 15 L HN 0.325 nan 8.230 nan 0.000 0.431 16 R N 0.909 121.382 120.500 -0.045 0.000 2.293 16 R HA -0.301 4.036 4.340 -0.004 0.000 0.228 16 R C 1.710 177.998 176.300 -0.021 0.000 1.105 16 R CA 2.711 58.758 56.100 -0.088 0.000 0.860 16 R CB -1.387 28.842 30.300 -0.118 0.000 0.923 16 R HN 0.726 nan 8.270 nan 0.000 0.414 17 D N 0.071 120.435 120.400 -0.060 0.000 2.324 17 D HA -0.085 4.553 4.640 -0.004 0.000 0.235 17 D C 1.826 178.117 176.300 -0.015 0.000 1.095 17 D CA 0.300 54.281 54.000 -0.031 0.000 0.871 17 D CB -0.016 40.752 40.800 -0.053 0.000 0.906 17 D HN 0.478 nan 8.370 nan 0.000 0.522 18 L N -0.718 120.511 121.223 0.011 0.000 2.127 18 L HA -0.007 4.331 4.340 -0.004 0.000 0.203 18 L C 1.945 178.819 176.870 0.006 0.000 1.080 18 L CA 0.609 55.445 54.840 -0.006 0.000 0.768 18 L CB -0.129 41.914 42.059 -0.026 0.000 0.924 18 L HN -0.157 nan 8.230 nan 0.000 0.444 19 F N 0.634 120.555 119.950 -0.048 0.000 2.113 19 F HA -0.229 4.297 4.527 -0.003 0.000 0.297 19 F C 2.139 177.925 175.800 -0.024 0.000 1.103 19 F CA 1.524 59.506 58.000 -0.031 0.000 1.248 19 F CB -0.549 38.435 39.000 -0.027 0.000 0.999 19 F HN 0.139 nan 8.300 nan 0.000 0.475 20 D N -0.243 120.268 120.400 0.184 0.000 2.239 20 D HA -0.179 4.459 4.640 -0.004 0.000 0.202 20 D C 2.198 178.526 176.300 0.047 0.000 0.993 20 D CA 1.203 55.259 54.000 0.094 0.000 0.874 20 D CB -0.239 40.594 40.800 0.054 0.000 0.922 20 D HN 0.291 nan 8.370 nan 0.000 0.464 21 R N -0.015 120.502 120.500 0.027 0.000 2.112 21 R HA 0.233 4.570 4.340 -0.004 0.000 0.216 21 R C 2.210 178.505 176.300 -0.009 0.000 1.080 21 R CA 0.902 57.000 56.100 -0.003 0.000 0.996 21 R CB -0.084 30.205 30.300 -0.017 0.000 0.902 21 R HN 0.090 nan 8.270 nan 0.000 0.449 22 A N 0.861 123.670 122.820 -0.018 0.000 1.968 22 A HA -0.049 4.268 4.320 -0.004 0.000 0.217 22 A C 2.269 179.856 177.584 0.005 0.000 1.169 22 A CA 0.929 52.943 52.037 -0.039 0.000 0.638 22 A CB -0.313 18.613 19.000 -0.124 0.000 0.812 22 A HN 0.068 nan 8.150 nan 0.000 0.446 23 V N -0.328 119.615 119.914 0.048 0.000 2.270 23 V HA -0.229 3.889 4.120 -0.004 0.000 0.245 23 V C 2.580 178.719 176.094 0.075 0.000 1.043 23 V CA 1.973 64.317 62.300 0.074 0.000 1.014 23 V CB -0.828 31.056 31.823 0.103 0.000 0.645 23 V HN 0.360 nan 8.190 nan 0.000 0.447 24 V N -0.055 119.884 119.914 0.043 0.000 2.278 24 V HA -0.338 3.780 4.120 -0.004 0.000 0.251 24 V C 2.308 178.450 176.094 0.080 0.000 1.062 24 V CA 2.302 64.617 62.300 0.024 0.000 1.038 24 V CB -0.647 31.162 31.823 -0.024 0.000 0.646 24 V HN 0.435 nan 8.190 nan 0.000 0.447 25 L N 0.621 121.875 121.223 0.052 0.000 1.976 25 L HA -0.173 4.165 4.340 -0.004 0.000 0.209 25 L C 2.750 179.692 176.870 0.120 0.000 1.071 25 L CA 2.088 56.973 54.840 0.075 0.000 0.746 25 L CB -0.853 41.219 42.059 0.023 0.000 0.890 25 L HN 0.552 nan 8.230 nan 0.000 0.432 26 S N -1.839 113.899 115.700 0.064 0.000 2.440 26 S HA -0.290 4.177 4.470 -0.004 0.000 0.238 26 S C 1.766 176.392 174.600 0.044 0.000 1.010 26 S CA 1.454 59.666 58.200 0.020 0.000 0.972 26 S CB -0.776 62.406 63.200 -0.030 0.000 0.774 26 S HN 0.543 nan 8.310 nan 0.000 0.501 27 H N -0.349 118.726 119.070 0.008 0.000 2.363 27 H HA -0.023 4.530 4.556 -0.004 0.000 0.301 27 H C 1.991 177.366 175.328 0.079 0.000 1.074 27 H CA 1.564 57.623 56.048 0.018 0.000 1.354 27 H CB -0.289 29.485 29.762 0.020 0.000 1.397 27 H HN 0.466 nan 8.280 nan 0.000 0.516 28 Y N 0.439 120.842 120.300 0.171 0.000 2.242 28 Y HA -0.115 4.432 4.550 -0.006 0.000 0.291 28 Y C 1.976 177.896 175.900 0.033 0.000 1.137 28 Y CA 1.445 59.606 58.100 0.101 0.000 1.181 28 Y CB -0.133 38.356 38.460 0.048 0.000 0.989 28 Y HN 0.218 nan 8.280 nan 0.000 0.527 29 I N -0.907 119.714 120.570 0.084 0.000 2.110 29 I HA -0.332 3.836 4.170 -0.004 0.000 0.236 29 I C 2.631 178.676 176.117 -0.121 0.000 1.068 29 I CA 1.748 63.024 61.300 -0.040 0.000 1.333 29 I CB -0.859 37.127 38.000 -0.025 0.000 1.054 29 I HN 0.287 nan 8.210 nan 0.000 0.402 30 H N 1.390 120.350 119.070 -0.182 0.000 2.352 30 H HA -0.212 4.342 4.556 -0.003 0.000 0.299 30 H C 1.745 176.958 175.328 -0.192 0.000 1.097 30 H CA 1.660 57.581 56.048 -0.212 0.000 1.311 30 H CB -0.166 29.459 29.762 -0.228 0.000 1.377 30 H HN 0.244 nan 8.280 nan 0.000 0.504 31 N N 0.483 119.130 118.700 -0.088 0.000 2.571 31 N HA -0.083 4.654 4.740 -0.004 0.000 0.189 31 N C 1.826 177.206 175.510 -0.216 0.000 1.154 31 N CA 0.241 53.218 53.050 -0.122 0.000 0.907 31 N CB -0.052 38.419 38.487 -0.026 0.000 0.977 31 N HN 0.485 nan 8.380 nan 0.000 0.449 32 L N -0.803 120.248 121.223 -0.287 0.000 2.577 32 L HA 0.102 4.440 4.340 -0.004 0.000 0.225 32 L C 1.866 178.596 176.870 -0.234 0.000 1.053 32 L CA 0.343 54.998 54.840 -0.309 0.000 0.866 32 L CB -0.180 41.611 42.059 -0.446 0.000 1.132 32 L HN 0.056 nan 8.230 nan 0.000 0.486 33 S N -2.137 113.406 115.700 -0.263 0.000 2.528 33 S HA -0.053 4.415 4.470 -0.004 0.000 0.219 33 S C 1.877 176.334 174.600 -0.238 0.000 0.985 33 S CA 0.918 58.973 58.200 -0.243 0.000 0.914 33 S CB 0.237 63.254 63.200 -0.305 0.000 0.776 33 S HN 0.329 nan 8.310 nan 0.000 0.526 34 S N 1.666 117.180 115.700 -0.311 0.000 2.357 34 S HA 0.011 4.479 4.470 -0.004 0.000 0.221 34 S C 1.677 176.249 174.600 -0.047 0.000 1.031 34 S CA 1.182 59.228 58.200 -0.258 0.000 0.982 34 S CB -0.320 62.665 63.200 -0.358 0.000 0.853 34 S HN 0.745 nan 8.310 nan 0.000 0.458 35 E N 0.292 120.451 120.200 -0.069 0.000 2.427 35 E HA 0.080 4.427 4.350 -0.004 0.000 0.196 35 E C 1.798 178.395 176.600 -0.005 0.000 1.028 35 E CA 0.226 56.613 56.400 -0.021 0.000 0.864 35 E CB -0.028 29.645 29.700 -0.044 0.000 0.813 35 E HN 0.408 nan 8.360 nan 0.000 0.514 36 M N -0.057 119.529 119.600 -0.022 0.000 2.419 36 M HA -0.040 4.437 4.480 -0.004 0.000 0.264 36 M C 1.407 177.744 176.300 0.062 0.000 1.082 36 M CA 0.937 56.229 55.300 -0.013 0.000 1.119 36 M CB 0.077 32.636 32.600 -0.067 0.000 1.398 36 M HN 0.159 nan 8.290 nan 0.000 0.453 37 F N -0.280 119.623 119.950 -0.077 0.000 2.220 37 F HA 0.007 4.530 4.527 -0.006 0.000 0.290 37 F C 2.481 178.321 175.800 0.066 0.000 1.080 37 F CA 1.398 59.382 58.000 -0.027 0.000 1.318 37 F CB -0.602 38.342 39.000 -0.093 0.000 1.063 37 F HN 0.035 nan 8.300 nan 0.000 0.498 38 S N -0.204 115.512 115.700 0.026 0.000 2.440 38 S HA -0.192 4.276 4.470 -0.004 0.000 0.238 38 S C 1.785 176.355 174.600 -0.051 0.000 1.010 38 S CA 1.650 59.819 58.200 -0.052 0.000 0.972 38 S CB -0.358 62.859 63.200 0.027 0.000 0.774 38 S HN 0.488 nan 8.310 nan 0.000 0.501 39 E N -0.426 119.773 120.200 -0.002 0.000 2.250 39 E HA 0.159 4.507 4.350 -0.004 0.000 0.192 39 E C 1.333 177.981 176.600 0.079 0.000 0.986 39 E CA 0.347 56.765 56.400 0.031 0.000 0.849 39 E CB -0.233 29.490 29.700 0.039 0.000 0.797 39 E HN 0.621 nan 8.360 nan 0.000 0.482 40 F N 1.187 121.070 119.950 -0.111 0.000 2.128 40 F HA -0.088 4.435 4.527 -0.005 0.000 0.295 40 F C 1.842 177.621 175.800 -0.036 0.000 1.100 40 F CA 1.496 59.427 58.000 -0.115 0.000 1.260 40 F CB -0.214 38.670 39.000 -0.193 0.000 1.009 40 F HN -0.047 nan 8.300 nan 0.000 0.476 41 D N 0.196 120.496 120.400 -0.168 0.000 2.088 41 D HA -0.193 4.445 4.640 -0.004 0.000 0.191 41 D C 2.190 178.409 176.300 -0.134 0.000 0.992 41 D CA 1.834 55.713 54.000 -0.201 0.000 0.831 41 D CB -0.125 40.499 40.800 -0.294 0.000 0.973 41 D HN 0.191 nan 8.370 nan 0.000 0.447 42 K N -0.223 120.120 120.400 -0.095 0.000 2.000 42 K HA -0.197 4.121 4.320 -0.004 0.000 0.218 42 K C 2.368 178.926 176.600 -0.070 0.000 1.053 42 K CA 1.442 57.691 56.287 -0.064 0.000 0.946 42 K CB -0.265 32.211 32.500 -0.039 0.000 0.723 42 K HN 0.031 nan 8.250 nan 0.000 0.446 43 R N -0.908 119.578 120.500 -0.022 0.000 2.285 43 R HA -0.107 4.231 4.340 -0.004 0.000 0.213 43 R C 0.983 177.121 176.300 -0.269 0.000 1.068 43 R CA 1.225 57.289 56.100 -0.059 0.000 1.004 43 R CB 0.122 30.484 30.300 0.103 0.000 0.873 43 R HN 0.341 nan 8.270 nan 0.000 0.467 44 Y N -2.641 117.462 120.300 -0.327 0.000 2.435 44 Y HA 0.213 4.760 4.550 -0.004 0.000 0.270 44 Y C 0.448 176.170 175.900 -0.295 0.000 1.093 44 Y CA -0.059 57.816 58.100 -0.374 0.000 1.226 44 Y CB 0.945 38.995 38.460 -0.683 0.000 1.289 44 Y HN -0.105 nan 8.280 nan 0.000 0.529 53 K N 1.083 121.377 120.400 -0.177 0.000 2.541 53 K HA 0.781 5.099 4.320 -0.004 0.000 0.250 53 K C -1.876 174.691 176.600 -0.054 0.000 0.950 53 K CA -0.855 55.324 56.287 -0.179 0.000 0.805 53 K CB 1.594 34.048 32.500 -0.077 0.000 1.166 53 K HN 0.880 nan 8.250 nan 0.000 0.430 54 A N 4.877 127.682 122.820 -0.024 0.000 2.679 54 A HA 0.534 4.852 4.320 -0.004 0.000 0.288 54 A C -1.642 175.974 177.584 0.053 0.000 1.160 54 A CA -0.657 51.389 52.037 0.016 0.000 0.763 54 A CB 0.479 19.484 19.000 0.009 0.000 1.270 54 A HN 0.715 nan 8.150 nan 0.000 0.417 55 I N 1.301 121.912 120.570 0.068 0.000 2.586 55 I HA 0.423 4.591 4.170 -0.004 0.000 0.281 55 I C -1.240 174.938 176.117 0.102 0.000 1.145 55 I CA -0.272 61.091 61.300 0.105 0.000 1.073 55 I CB 1.298 39.392 38.000 0.157 0.000 1.238 55 I HN 0.371 nan 8.210 nan 0.000 0.461 56 N N 4.359 123.117 118.700 0.097 0.000 2.480 56 N HA 0.368 5.105 4.740 -0.004 0.000 0.281 56 N C -1.142 174.428 175.510 0.099 0.000 1.381 56 N CA -0.327 52.781 53.050 0.096 0.000 0.903 56 N CB 1.013 39.542 38.487 0.070 0.000 1.274 56 N HN 0.413 nan 8.380 nan 0.000 0.505 57 S N 0.510 116.284 115.700 0.125 0.000 2.652 57 S HA 0.371 4.839 4.470 -0.004 0.000 0.252 57 S C -0.970 173.725 174.600 0.158 0.000 1.219 57 S CA -0.638 57.635 58.200 0.122 0.000 1.151 57 S CB 0.646 63.911 63.200 0.109 0.000 1.080 57 S HN 0.188 nan 8.310 nan 0.000 0.481 58 c N 3.957 122.636 118.600 0.133 0.000 2.456 58 c HA 0.434 5.002 4.570 -0.004 0.000 0.325 58 c C 1.890 176.028 174.090 0.079 0.000 1.217 58 c CA -0.823 55.581 56.329 0.126 0.000 1.687 58 c CB 0.520 43.060 42.510 0.049 0.000 2.270 58 c HN 1.040 nan 8.230 nan 0.000 0.499 59 H N 0.808 119.900 119.070 0.037 0.000 2.518 59 H HA -0.099 4.455 4.556 -0.002 0.000 0.292 59 H C 1.330 176.667 175.328 0.014 0.000 1.068 59 H CA 1.735 57.793 56.048 0.018 0.000 1.275 59 H CB -0.965 28.800 29.762 0.005 0.000 1.375 59 H HN 0.713 nan 8.280 nan 0.000 0.563 60 T N -2.230 112.141 114.554 -0.305 0.000 3.188 60 T HA 0.215 4.563 4.350 -0.004 0.000 0.250 60 T C 1.434 176.114 174.700 -0.034 0.000 1.077 60 T CA 0.184 62.184 62.100 -0.168 0.000 0.967 60 T CB -0.022 68.738 68.868 -0.180 0.000 1.006 60 T HN 0.217 nan 8.240 nan 0.000 0.552 61 S N 1.859 117.554 115.700 -0.008 0.000 2.478 61 S HA -0.014 4.454 4.470 -0.004 0.000 0.222 61 S C 2.289 176.904 174.600 0.024 0.000 1.008 61 S CA 0.702 58.914 58.200 0.019 0.000 0.928 61 S CB -0.174 63.045 63.200 0.031 0.000 0.781 61 S HN 0.817 nan 8.310 nan 0.000 0.518 62 S N 1.376 117.091 115.700 0.026 0.000 2.442 62 S HA 0.063 4.531 4.470 -0.004 0.000 0.236 62 S C 0.628 175.240 174.600 0.020 0.000 1.007 62 S CA 0.288 58.502 58.200 0.024 0.000 0.965 62 S CB -0.603 62.614 63.200 0.027 0.000 0.773 62 S HN 0.346 nan 8.310 nan 0.000 0.504 63 L N 1.514 122.752 121.223 0.025 0.000 2.417 63 L HA 0.421 4.759 4.340 -0.004 0.000 0.268 63 L C 0.918 177.794 176.870 0.011 0.000 1.158 63 L CA -0.354 54.500 54.840 0.023 0.000 0.819 63 L CB 0.546 42.629 42.059 0.041 0.000 1.112 63 L HN 0.255 nan 8.230 nan 0.000 0.458 64 A N 1.995 124.808 122.820 -0.011 0.000 3.029 64 A HA 0.162 4.480 4.320 -0.004 0.000 0.251 64 A C 0.454 178.008 177.584 -0.050 0.000 1.749 64 A CA -0.436 51.581 52.037 -0.033 0.000 1.386 64 A CB -1.357 17.609 19.000 -0.056 0.000 1.043 64 A HN 0.708 nan 8.150 nan 0.000 0.638 65 T N 2.092 116.645 114.554 -0.002 0.000 2.853 65 T HA 0.350 4.698 4.350 -0.004 0.000 0.298 65 T C -2.622 172.095 174.700 0.027 0.000 0.978 65 T CA -0.791 61.331 62.100 0.036 0.000 1.152 65 T CB 0.491 69.429 68.868 0.117 0.000 0.914 65 T HN 0.311 nan 8.240 nan 0.000 0.539 66 P HA 0.284 nan 4.420 nan 0.000 0.279 66 P C -0.140 177.258 177.300 0.164 0.000 1.318 66 P CA -0.245 62.870 63.100 0.025 0.000 0.819 66 P CB 0.308 31.968 31.700 -0.067 0.000 0.927 67 E N 1.862 122.133 120.200 0.118 0.000 2.723 67 E HA 0.155 4.503 4.350 -0.004 0.000 0.219 67 E C -0.324 176.332 176.600 0.094 0.000 1.060 67 E CA -0.116 56.357 56.400 0.123 0.000 1.291 67 E CB 0.408 30.159 29.700 0.085 0.000 1.265 67 E HN 0.424 nan 8.360 nan 0.000 0.438 68 D N -0.118 120.346 120.400 0.107 0.000 2.665 68 D HA 0.061 4.698 4.640 -0.004 0.000 0.287 68 D C 0.159 176.520 176.300 0.101 0.000 1.266 68 D CA -0.431 53.617 54.000 0.080 0.000 0.830 68 D CB 1.634 42.470 40.800 0.059 0.000 1.356 68 D HN -0.034 nan 8.370 nan 0.000 0.437 69 K N 0.539 120.987 120.400 0.079 0.000 2.186 69 K HA -0.082 4.236 4.320 -0.004 0.000 0.202 69 K C 1.441 178.087 176.600 0.076 0.000 1.052 69 K CA 1.128 57.464 56.287 0.082 0.000 0.965 69 K CB 0.132 32.666 32.500 0.057 0.000 0.746 69 K HN 0.191 nan 8.250 nan 0.000 0.457 70 E N 1.470 121.705 120.200 0.059 0.000 2.017 70 E HA -0.213 4.135 4.350 -0.004 0.000 0.193 70 E C 1.900 178.533 176.600 0.055 0.000 0.997 70 E CA 1.893 58.322 56.400 0.048 0.000 0.804 70 E CB -0.191 29.529 29.700 0.035 0.000 0.757 70 E HN 0.375 nan 8.360 nan 0.000 0.448 71 Q N -0.314 119.518 119.800 0.053 0.000 2.197 71 Q HA -0.183 4.155 4.340 -0.004 0.000 0.207 71 Q C 2.100 178.135 176.000 0.058 0.000 0.984 71 Q CA 1.403 57.228 55.803 0.038 0.000 0.869 71 Q CB -0.249 28.507 28.738 0.031 0.000 0.906 71 Q HN 0.402 nan 8.270 nan 0.000 0.426 72 A N 0.953 123.851 122.820 0.130 0.000 1.854 72 A HA -0.219 4.099 4.320 -0.004 0.000 0.214 72 A C 1.908 179.638 177.584 0.244 0.000 1.192 72 A CA 1.289 53.481 52.037 0.259 0.000 0.611 72 A CB -0.532 18.632 19.000 0.274 0.000 0.832 72 A HN 0.314 nan 8.150 nan 0.000 0.442 73 Q N -1.074 118.807 119.800 0.136 0.000 2.561 73 Q HA -0.102 4.236 4.340 -0.004 0.000 0.217 73 Q C 1.577 177.625 176.000 0.080 0.000 0.980 73 Q CA 0.767 56.627 55.803 0.095 0.000 0.927 73 Q CB 0.028 28.801 28.738 0.058 0.000 0.980 73 Q HN 0.603 nan 8.270 nan 0.000 0.525 74 Q N -0.910 118.935 119.800 0.075 0.000 2.317 74 Q HA 0.164 4.501 4.340 -0.004 0.000 0.220 74 Q C -0.068 175.940 176.000 0.013 0.000 0.873 74 Q CA 0.004 55.828 55.803 0.034 0.000 0.936 74 Q CB 0.646 29.391 28.738 0.013 0.000 1.105 74 Q HN 0.375 nan 8.270 nan 0.000 0.520 75 M N 1.751 121.366 119.600 0.025 0.000 2.233 75 M HA 0.192 4.670 4.480 -0.004 0.000 0.355 75 M C -0.167 176.149 176.300 0.027 0.000 1.191 75 M CA -0.373 54.865 55.300 -0.103 0.000 1.101 75 M CB 0.767 33.050 32.600 -0.530 0.000 1.592 75 M HN -0.149 nan 8.290 nan 0.000 0.461 76 N N 3.653 122.333 118.700 -0.033 0.000 2.434 76 N HA -0.089 4.649 4.740 -0.004 0.000 0.268 76 N C 0.833 176.409 175.510 0.110 0.000 1.256 76 N CA 0.401 53.468 53.050 0.029 0.000 0.914 76 N CB 0.760 39.239 38.487 -0.013 0.000 1.088 76 N HN 0.836 nan 8.380 nan 0.000 0.478 77 Q N 4.311 124.206 119.800 0.160 0.000 2.118 77 Q HA -0.330 4.008 4.340 -0.004 0.000 0.211 77 Q C 0.610 176.708 176.000 0.163 0.000 0.998 77 Q CA 1.550 57.470 55.803 0.195 0.000 0.872 77 Q CB -0.047 28.759 28.738 0.113 0.000 0.925 77 Q HN 0.596 nan 8.270 nan 0.000 0.414 78 K N 0.561 121.015 120.400 0.090 0.000 2.044 78 K HA -0.151 4.166 4.320 -0.004 0.000 0.210 78 K C 1.708 178.338 176.600 0.049 0.000 1.049 78 K CA 1.656 57.977 56.287 0.057 0.000 0.927 78 K CB -0.325 32.187 32.500 0.020 0.000 0.713 78 K HN 0.456 nan 8.250 nan 0.000 0.443 79 D N -0.446 119.965 120.400 0.018 0.000 2.348 79 D HA -0.072 4.565 4.640 -0.004 0.000 0.216 79 D C 1.688 177.959 176.300 -0.050 0.000 0.970 79 D CA 0.496 54.472 54.000 -0.039 0.000 0.889 79 D CB -0.089 40.645 40.800 -0.109 0.000 0.912 79 D HN 0.153 nan 8.370 nan 0.000 0.524 80 F N 0.412 120.332 119.950 -0.051 0.000 2.234 80 F HA -0.032 4.493 4.527 -0.005 0.000 0.296 80 F C 2.159 177.935 175.800 -0.040 0.000 1.089 80 F CA 0.309 58.258 58.000 -0.084 0.000 1.343 80 F CB 0.231 39.178 39.000 -0.089 0.000 1.040 80 F HN -0.136 nan 8.300 nan 0.000 0.498 81 L N -0.981 120.364 121.223 0.203 0.000 2.005 81 L HA -0.211 4.127 4.340 -0.004 0.000 0.207 81 L C 2.465 179.383 176.870 0.081 0.000 1.072 81 L CA 1.308 56.217 54.840 0.116 0.000 0.744 81 L CB -1.009 41.093 42.059 0.070 0.000 0.895 81 L HN -0.087 nan 8.230 nan 0.000 0.433 82 S N -0.061 115.672 115.700 0.055 0.000 2.380 82 S HA -0.202 4.266 4.470 -0.004 0.000 0.229 82 S C 1.881 176.508 174.600 0.046 0.000 1.043 82 S CA 1.243 59.465 58.200 0.037 0.000 1.038 82 S CB -0.402 62.805 63.200 0.012 0.000 0.872 82 S HN 0.245 nan 8.310 nan 0.000 0.456 83 L N 1.518 122.763 121.223 0.037 0.000 1.955 83 L HA -0.107 4.230 4.340 -0.004 0.000 0.213 83 L C 2.172 179.112 176.870 0.117 0.000 1.072 83 L CA 1.931 56.798 54.840 0.045 0.000 0.755 83 L CB -1.059 40.976 42.059 -0.040 0.000 0.888 83 L HN 0.336 nan 8.230 nan 0.000 0.432 84 I N -0.464 120.207 120.570 0.169 0.000 2.300 84 I HA -0.324 3.843 4.170 -0.004 0.000 0.252 84 I C 2.188 178.372 176.117 0.111 0.000 1.119 84 I CA 1.188 62.599 61.300 0.185 0.000 1.384 84 I CB -0.192 37.914 38.000 0.177 0.000 1.062 84 I HN 0.155 nan 8.210 nan 0.000 0.426 85 V N -1.242 118.717 119.914 0.075 0.000 3.235 85 V HA -0.052 4.065 4.120 -0.004 0.000 0.259 85 V C 2.194 178.304 176.094 0.028 0.000 1.133 85 V CA 1.061 63.384 62.300 0.038 0.000 1.128 85 V CB 0.080 31.916 31.823 0.022 0.000 0.757 85 V HN 0.285 nan 8.190 nan 0.000 0.469 86 S N 0.499 116.239 115.700 0.067 0.000 2.428 86 S HA 0.019 4.487 4.470 -0.004 0.000 0.230 86 S C 1.812 176.461 174.600 0.083 0.000 1.014 86 S CA 1.257 59.513 58.200 0.094 0.000 0.957 86 S CB -0.159 63.116 63.200 0.125 0.000 0.784 86 S HN 0.536 nan 8.310 nan 0.000 0.499 87 I N 1.219 121.856 120.570 0.112 0.000 2.130 87 I HA -0.132 4.036 4.170 -0.004 0.000 0.234 87 I C 2.059 178.298 176.117 0.205 0.000 1.067 87 I CA 0.940 62.348 61.300 0.180 0.000 1.339 87 I CB -0.658 37.470 38.000 0.214 0.000 1.073 87 I HN 0.178 nan 8.210 nan 0.000 0.405 88 L N 0.521 121.828 121.223 0.139 0.000 2.085 88 L HA -0.310 4.028 4.340 -0.004 0.000 0.218 88 L C 2.851 179.737 176.870 0.027 0.000 1.080 88 L CA 1.742 56.642 54.840 0.100 0.000 0.776 88 L CB -0.693 41.382 42.059 0.026 0.000 0.891 88 L HN 0.220 nan 8.230 nan 0.000 0.437 89 R N -0.354 120.062 120.500 -0.139 0.000 2.073 89 R HA -0.144 4.194 4.340 -0.004 0.000 0.234 89 R C 2.602 178.606 176.300 -0.494 0.000 1.134 89 R CA 1.722 57.572 56.100 -0.418 0.000 0.952 89 R CB -0.454 29.385 30.300 -0.768 0.000 0.850 89 R HN 0.536 nan 8.270 nan 0.000 0.433 90 S N -0.522 114.955 115.700 -0.372 0.000 2.419 90 S HA -0.172 4.296 4.470 -0.004 0.000 0.235 90 S C 1.544 176.047 174.600 -0.161 0.000 1.019 90 S CA 0.799 58.923 58.200 -0.126 0.000 0.982 90 S CB -0.452 62.790 63.200 0.070 0.000 0.789 90 S HN 0.447 nan 8.310 nan 0.000 0.490 91 W N 2.014 123.286 121.300 -0.047 0.000 2.678 91 W HA 0.289 4.943 4.660 -0.009 0.000 0.256 91 W C 2.137 178.591 176.519 -0.108 0.000 1.280 91 W CA -0.038 57.271 57.345 -0.060 0.000 1.345 91 W CB -0.333 29.096 29.460 -0.052 0.000 1.118 91 W HN 0.278 nan 8.180 nan 0.000 0.629 92 N N 0.487 119.237 118.700 0.084 0.000 2.058 92 N HA -0.222 4.515 4.740 -0.004 0.000 0.191 92 N C 1.642 177.184 175.510 0.053 0.000 1.037 92 N CA 1.804 54.887 53.050 0.054 0.000 0.848 92 N CB -0.522 37.964 38.487 -0.001 0.000 1.021 92 N HN 0.210 nan 8.380 nan 0.000 0.422 93 E N 0.100 120.317 120.200 0.027 0.000 2.023 93 E HA -0.138 4.210 4.350 -0.004 0.000 0.196 93 E C -0.878 175.687 176.600 -0.057 0.000 1.003 93 E CA 1.432 57.888 56.400 0.094 0.000 0.809 93 E CB -0.649 29.152 29.700 0.168 0.000 0.755 93 E HN 0.298 nan 8.360 nan 0.000 0.449 94 P HA -0.189 nan 4.420 nan 0.000 0.216 94 P C 1.687 178.756 177.300 -0.384 0.000 1.153 94 P CA 1.263 63.635 63.100 -1.215 0.000 0.858 94 P CB -0.199 30.522 31.700 -1.633 0.000 0.789 95 L N -2.177 119.000 121.223 -0.076 0.000 2.187 95 L HA -0.192 4.145 4.340 -0.004 0.000 0.213 95 L C 2.799 179.755 176.870 0.143 0.000 1.100 95 L CA 1.462 56.345 54.840 0.071 0.000 0.765 95 L CB -0.801 41.330 42.059 0.120 0.000 0.904 95 L HN -0.030 nan 8.230 nan 0.000 0.437 96 Y N -0.826 119.525 120.300 0.085 0.000 2.365 96 Y HA -0.126 4.433 4.550 0.014 0.000 0.293 96 Y C 2.570 178.577 175.900 0.178 0.000 1.119 96 Y CA 1.090 59.269 58.100 0.131 0.000 1.203 96 Y CB -0.122 38.430 38.460 0.153 0.000 1.026 96 Y HN 0.196 nan 8.280 nan 0.000 0.549 97 H N -0.853 118.254 119.070 0.061 0.000 2.357 97 H HA -0.166 4.395 4.556 0.007 0.000 0.301 97 H C 2.304 177.644 175.328 0.019 0.000 1.082 97 H CA 1.154 57.233 56.048 0.051 0.000 1.342 97 H CB -0.112 29.825 29.762 0.292 0.000 1.389 97 H HN 0.282 nan 8.280 nan 0.000 0.511 98 L N 1.259 122.572 121.223 0.151 0.000 1.997 98 L HA -0.188 4.150 4.340 -0.004 0.000 0.216 98 L C 2.352 179.231 176.870 0.014 0.000 1.074 98 L CA 1.610 56.502 54.840 0.086 0.000 0.763 98 L CB -0.687 41.385 42.059 0.022 0.000 0.890 98 L HN 0.107 nan 8.230 nan 0.000 0.434 99 V N -0.916 118.987 119.914 -0.018 0.000 2.548 99 V HA -0.197 3.920 4.120 -0.004 0.000 0.249 99 V C 2.508 178.547 176.094 -0.092 0.000 1.055 99 V CA 1.833 64.104 62.300 -0.048 0.000 1.065 99 V CB -0.541 31.270 31.823 -0.020 0.000 0.681 99 V HN 0.465 nan 8.190 nan 0.000 0.462 100 T N -0.999 113.450 114.554 -0.175 0.000 2.978 100 T HA -0.076 4.272 4.350 -0.004 0.000 0.262 100 T C 1.893 176.532 174.700 -0.101 0.000 1.063 100 T CA 1.027 62.997 62.100 -0.217 0.000 1.140 100 T CB 0.041 68.643 68.868 -0.443 0.000 0.886 100 T HN 0.336 nan 8.240 nan 0.000 0.470 101 E N 0.829 121.008 120.200 -0.035 0.000 2.051 101 E HA -0.011 4.337 4.350 -0.004 0.000 0.189 101 E C 2.229 178.868 176.600 0.064 0.000 0.979 101 E CA 0.548 56.979 56.400 0.051 0.000 0.803 101 E CB -0.504 29.296 29.700 0.168 0.000 0.761 101 E HN 0.190 nan 8.360 nan 0.000 0.451 102 V N 0.711 120.644 119.914 0.032 0.000 2.261 102 V HA -0.247 3.870 4.120 -0.004 0.000 0.246 102 V C 2.539 178.631 176.094 -0.004 0.000 1.047 102 V CA 2.138 64.431 62.300 -0.011 0.000 1.015 102 V CB -0.510 31.265 31.823 -0.080 0.000 0.642 102 V HN 0.221 nan 8.190 nan 0.000 0.446 103 R N -0.069 120.419 120.500 -0.019 0.000 2.097 103 R HA -0.144 4.194 4.340 -0.004 0.000 0.236 103 R C 1.885 178.181 176.300 -0.006 0.000 1.135 103 R CA 1.894 57.984 56.100 -0.016 0.000 0.934 103 R CB -0.797 29.484 30.300 -0.032 0.000 0.846 103 R HN 0.589 nan 8.270 nan 0.000 0.431 104 G N 0.008 108.801 108.800 -0.012 0.000 2.961 104 G HA2 -0.144 3.813 3.960 -0.004 0.000 0.150 104 G HA3 -0.144 3.813 3.960 -0.004 0.000 0.150 104 G C 0.916 175.824 174.900 0.013 0.000 1.864 104 G CA 0.086 45.183 45.100 -0.006 0.000 0.992 104 G HN 0.210 nan 8.290 nan 0.000 0.458 105 M N 0.700 120.310 119.600 0.017 0.000 2.763 105 M HA 0.024 4.501 4.480 -0.004 0.000 0.244 105 M C 0.971 177.299 176.300 0.045 0.000 1.065 105 M CA 0.410 55.727 55.300 0.027 0.000 1.070 105 M CB -0.183 32.431 32.600 0.023 0.000 1.494 105 M HN 0.351 nan 8.290 nan 0.000 0.546 106 Q N 1.763 121.596 119.800 0.055 0.000 2.349 106 Q HA 0.137 4.475 4.340 -0.004 0.000 0.254 106 Q C -0.837 175.197 176.000 0.056 0.000 0.980 106 Q CA 0.012 55.859 55.803 0.073 0.000 0.924 106 Q CB 0.577 29.370 28.738 0.092 0.000 1.209 106 Q HN 0.161 nan 8.270 nan 0.000 0.445 107 E N 2.994 123.228 120.200 0.058 0.000 2.406 107 E HA 0.116 4.464 4.350 -0.004 0.000 0.247 107 E C -0.431 176.202 176.600 0.055 0.000 1.160 107 E CA 0.226 56.656 56.400 0.049 0.000 0.950 107 E CB 0.113 29.841 29.700 0.047 0.000 0.993 107 E HN 0.682 nan 8.360 nan 0.000 0.472 108 A N 5.508 128.354 122.820 0.043 0.000 2.573 108 A HA 0.106 4.424 4.320 -0.004 0.000 0.250 108 A C -1.777 175.841 177.584 0.056 0.000 1.049 108 A CA -0.906 51.156 52.037 0.042 0.000 0.767 108 A CB -0.322 18.694 19.000 0.027 0.000 0.965 108 A HN 0.381 nan 8.150 nan 0.000 0.514 109 P HA 0.335 nan 4.420 nan 0.000 0.325 109 P C -0.517 176.837 177.300 0.090 0.000 1.298 109 P CA -0.968 62.198 63.100 0.110 0.000 0.771 109 P CB 0.235 32.061 31.700 0.211 0.000 1.389 110 E N -0.496 119.775 120.200 0.119 0.000 2.892 110 E HA -0.043 4.304 4.350 -0.004 0.000 0.273 110 E C 0.141 176.777 176.600 0.060 0.000 0.921 110 E CA 0.585 57.040 56.400 0.091 0.000 0.968 110 E CB -0.153 29.626 29.700 0.131 0.000 0.941 110 E HN 0.483 nan 8.360 nan 0.000 0.492 111 A N 4.462 127.304 122.820 0.036 0.000 3.051 111 A HA 0.053 4.371 4.320 -0.004 0.000 0.257 111 A C 1.331 178.919 177.584 0.006 0.000 1.785 111 A CA -0.218 51.829 52.037 0.017 0.000 1.420 111 A CB -0.741 18.267 19.000 0.014 0.000 1.063 111 A HN 0.573 nan 8.150 nan 0.000 0.630 112 I N 0.130 120.701 120.570 0.002 0.000 2.423 112 I HA -0.262 3.906 4.170 -0.004 0.000 0.254 112 I C 2.233 178.325 176.117 -0.042 0.000 1.151 112 I CA 1.076 62.362 61.300 -0.023 0.000 1.421 112 I CB -0.135 37.838 38.000 -0.045 0.000 1.079 112 I HN 0.699 nan 8.210 nan 0.000 0.431 113 L N -0.438 120.763 121.223 -0.037 0.000 1.997 113 L HA -0.323 4.015 4.340 -0.004 0.000 0.216 113 L C 2.599 179.455 176.870 -0.023 0.000 1.074 113 L CA 2.396 57.215 54.840 -0.035 0.000 0.763 113 L CB -0.980 41.067 42.059 -0.020 0.000 0.890 113 L HN 0.230 nan 8.230 nan 0.000 0.434 114 S N -0.542 115.151 115.700 -0.012 0.000 2.380 114 S HA -0.269 4.199 4.470 -0.004 0.000 0.229 114 S C 1.936 176.531 174.600 -0.009 0.000 1.050 114 S CA 2.017 60.215 58.200 -0.003 0.000 1.100 114 S CB -0.336 62.865 63.200 0.001 0.000 0.984 114 S HN 0.555 nan 8.310 nan 0.000 0.434 115 K N 0.909 121.294 120.400 -0.024 0.000 2.280 115 K HA 0.041 4.359 4.320 -0.004 0.000 0.202 115 K C 2.030 178.601 176.600 -0.047 0.000 1.047 115 K CA 1.070 57.332 56.287 -0.042 0.000 0.942 115 K CB -0.371 32.093 32.500 -0.059 0.000 0.739 115 K HN 0.455 nan 8.250 nan 0.000 0.457 116 A N 0.974 123.768 122.820 -0.044 0.000 2.081 116 A HA 0.047 4.365 4.320 -0.004 0.000 0.214 116 A C 2.347 179.920 177.584 -0.017 0.000 1.158 116 A CA 0.281 52.290 52.037 -0.047 0.000 0.724 116 A CB -0.095 18.867 19.000 -0.063 0.000 0.826 116 A HN 0.021 nan 8.150 nan 0.000 0.463 117 V N -0.031 119.881 119.914 -0.003 0.000 2.256 117 V HA -0.173 3.945 4.120 -0.004 0.000 0.240 117 V C 2.433 178.545 176.094 0.029 0.000 1.036 117 V CA 1.832 64.143 62.300 0.018 0.000 1.008 117 V CB -0.707 31.127 31.823 0.019 0.000 0.648 117 V HN 0.496 nan 8.190 nan 0.000 0.453 118 E N 0.139 120.360 120.200 0.035 0.000 2.113 118 E HA -0.274 4.074 4.350 -0.004 0.000 0.210 118 E C 2.225 178.862 176.600 0.062 0.000 1.040 118 E CA 1.930 58.370 56.400 0.065 0.000 0.847 118 E CB -0.358 29.395 29.700 0.087 0.000 0.755 118 E HN 0.426 nan 8.360 nan 0.000 0.459 119 I N 1.075 121.656 120.570 0.019 0.000 2.264 119 I HA -0.226 3.941 4.170 -0.004 0.000 0.248 119 I C 2.420 178.540 176.117 0.005 0.000 1.111 119 I CA 1.211 62.505 61.300 -0.010 0.000 1.382 119 I CB -0.843 37.116 38.000 -0.069 0.000 1.060 119 I HN 0.174 nan 8.210 nan 0.000 0.418 120 E N 0.614 120.826 120.200 0.021 0.000 2.072 120 E HA -0.220 4.128 4.350 -0.004 0.000 0.191 120 E C 1.979 178.606 176.600 0.045 0.000 0.985 120 E CA 1.104 57.530 56.400 0.044 0.000 0.801 120 E CB 0.235 29.977 29.700 0.070 0.000 0.750 120 E HN 0.364 nan 8.360 nan 0.000 0.452 121 E N 0.622 120.849 120.200 0.044 0.000 2.007 121 E HA -0.174 4.174 4.350 -0.004 0.000 0.194 121 E C 2.107 178.725 176.600 0.031 0.000 0.999 121 E CA 1.126 57.549 56.400 0.038 0.000 0.811 121 E CB -0.270 29.453 29.700 0.039 0.000 0.762 121 E HN 0.151 nan 8.360 nan 0.000 0.450 122 Q N 0.062 119.889 119.800 0.045 0.000 2.112 122 Q HA -0.169 4.169 4.340 -0.004 0.000 0.206 122 Q C 2.304 178.319 176.000 0.025 0.000 0.987 122 Q CA 1.826 57.657 55.803 0.046 0.000 0.858 122 Q CB -1.007 27.799 28.738 0.114 0.000 0.905 122 Q HN 0.320 nan 8.270 nan 0.000 0.420 123 T N 1.483 116.048 114.554 0.017 0.000 2.544 123 T HA -0.216 4.132 4.350 -0.004 0.000 0.264 123 T C 1.891 176.593 174.700 0.003 0.000 1.096 123 T CA 1.983 64.083 62.100 -0.001 0.000 1.181 123 T CB -0.243 68.624 68.868 -0.002 0.000 0.864 123 T HN 0.273 nan 8.240 nan 0.000 0.415 124 K N 0.535 120.941 120.400 0.010 0.000 2.103 124 K HA -0.135 4.182 4.320 -0.004 0.000 0.207 124 K C 2.441 179.039 176.600 -0.003 0.000 1.048 124 K CA 1.310 57.600 56.287 0.004 0.000 0.930 124 K CB -0.070 32.436 32.500 0.009 0.000 0.716 124 K HN 0.201 nan 8.250 nan 0.000 0.444 125 R N 0.663 121.162 120.500 -0.001 0.000 2.082 125 R HA -0.186 4.152 4.340 -0.004 0.000 0.234 125 R C 2.204 178.495 176.300 -0.016 0.000 1.136 125 R CA 1.883 57.977 56.100 -0.009 0.000 0.935 125 R CB -0.697 29.598 30.300 -0.008 0.000 0.842 125 R HN 0.244 nan 8.270 nan 0.000 0.430 126 L N 0.919 122.133 121.223 -0.014 0.000 2.187 126 L HA -0.094 4.244 4.340 -0.004 0.000 0.213 126 L C 2.074 178.925 176.870 -0.031 0.000 1.100 126 L CA 1.592 56.417 54.840 -0.024 0.000 0.765 126 L CB -0.425 41.623 42.059 -0.017 0.000 0.904 126 L HN 0.458 nan 8.230 nan 0.000 0.437 127 L N -0.465 120.744 121.223 -0.023 0.000 2.156 127 L HA -0.180 4.157 4.340 -0.004 0.000 0.208 127 L C 2.526 179.379 176.870 -0.027 0.000 1.095 127 L CA 1.639 56.464 54.840 -0.024 0.000 0.770 127 L CB -0.306 41.741 42.059 -0.021 0.000 0.914 127 L HN 0.611 nan 8.230 nan 0.000 0.439 128 E N -1.093 119.092 120.200 -0.025 0.000 2.158 128 E HA -0.098 4.250 4.350 -0.004 0.000 0.191 128 E C 2.009 178.589 176.600 -0.033 0.000 0.982 128 E CA 0.896 57.282 56.400 -0.023 0.000 0.823 128 E CB -0.627 29.063 29.700 -0.017 0.000 0.766 128 E HN 0.393 nan 8.360 nan 0.000 0.468 129 G N 0.632 109.406 108.800 -0.044 0.000 2.471 129 G HA2 -0.154 3.803 3.960 -0.004 0.000 0.219 129 G HA3 -0.154 3.803 3.960 -0.004 0.000 0.219 129 G C 1.489 176.334 174.900 -0.092 0.000 1.125 129 G CA 0.721 45.782 45.100 -0.066 0.000 0.775 129 G HN 0.094 nan 8.290 nan 0.000 0.548 130 M N 0.478 120.033 119.600 -0.075 0.000 2.134 130 M HA 0.106 4.584 4.480 -0.004 0.000 0.262 130 M C 2.316 178.583 176.300 -0.054 0.000 1.076 130 M CA 0.813 56.066 55.300 -0.078 0.000 1.143 130 M CB -1.239 31.331 32.600 -0.049 0.000 1.346 130 M HN 0.298 nan 8.290 nan 0.000 0.421 131 E N 0.103 120.284 120.200 -0.032 0.000 2.160 131 E HA -0.197 4.150 4.350 -0.004 0.000 0.195 131 E C 2.024 178.616 176.600 -0.014 0.000 0.991 131 E CA 0.873 57.265 56.400 -0.012 0.000 0.810 131 E CB -0.206 29.492 29.700 -0.003 0.000 0.742 131 E HN 0.227 nan 8.360 nan 0.000 0.466 132 L N 0.369 121.573 121.223 -0.030 0.000 2.141 132 L HA -0.127 4.211 4.340 -0.004 0.000 0.209 132 L C 2.128 178.974 176.870 -0.039 0.000 1.094 132 L CA 0.794 55.616 54.840 -0.030 0.000 0.763 132 L CB -0.007 42.030 42.059 -0.036 0.000 0.908 132 L HN 0.138 nan 8.230 nan 0.000 0.437 133 I N -1.944 118.581 120.570 -0.075 0.000 2.716 133 I HA -0.093 4.074 4.170 -0.004 0.000 0.259 133 I C 1.971 178.063 176.117 -0.041 0.000 1.172 133 I CA 1.061 62.302 61.300 -0.099 0.000 1.478 133 I CB 0.035 37.887 38.000 -0.246 0.000 1.104 133 I HN -0.055 nan 8.210 nan 0.000 0.439 134 V N -0.418 119.482 119.914 -0.024 0.000 2.719 134 V HA -0.138 3.979 4.120 -0.004 0.000 0.252 134 V C 2.503 178.625 176.094 0.047 0.000 1.065 134 V CA 1.666 63.974 62.300 0.013 0.000 1.086 134 V CB -0.554 31.278 31.823 0.016 0.000 0.700 134 V HN 0.375 nan 8.190 nan 0.000 0.467 135 S N -0.820 114.905 115.700 0.041 0.000 2.402 135 S HA -0.225 4.243 4.470 -0.004 0.000 0.229 135 S C 1.973 176.611 174.600 0.063 0.000 1.021 135 S CA 1.378 59.615 58.200 0.062 0.000 0.974 135 S CB -0.154 63.064 63.200 0.029 0.000 0.800 135 S HN 0.652 nan 8.310 nan 0.000 0.484 136 Q N 0.441 120.266 119.800 0.042 0.000 2.245 136 Q HA 0.024 4.362 4.340 -0.004 0.000 0.201 136 Q C -0.110 175.928 176.000 0.064 0.000 0.955 136 Q CA 0.755 56.583 55.803 0.043 0.000 0.870 136 Q CB 0.340 29.095 28.738 0.028 0.000 0.945 136 Q HN 0.282 nan 8.270 nan 0.000 0.461 137 V N 1.744 121.699 119.914 0.070 0.000 2.260 137 V HA 0.115 4.232 4.120 -0.004 0.000 0.262 137 V C -0.691 175.452 176.094 0.082 0.000 1.163 137 V CA -0.613 61.730 62.300 0.072 0.000 1.194 137 V CB -0.220 31.639 31.823 0.059 0.000 1.339 137 V HN 0.248 nan 8.190 nan 0.000 0.492 138 H N 4.536 123.616 119.070 0.016 0.000 3.046 138 H HA 0.304 4.857 4.556 -0.004 0.000 0.303 138 H C -1.930 173.406 175.328 0.015 0.000 1.002 138 H CA -0.921 55.135 56.048 0.014 0.000 1.460 138 H CB 0.709 30.478 29.762 0.011 0.000 1.493 138 H HN 0.394 nan 8.280 nan 0.000 0.559 145 E N 1.966 122.212 120.200 0.076 0.000 2.456 145 E HA 0.527 4.874 4.350 -0.004 0.000 0.278 145 E C -0.803 175.859 176.600 0.103 0.000 1.034 145 E CA -0.955 55.484 56.400 0.065 0.000 0.846 145 E CB 1.229 30.955 29.700 0.043 0.000 1.460 145 E HN 0.368 nan 8.360 nan 0.000 0.463 146 I N 0.815 121.413 120.570 0.046 0.000 2.638 146 I HA 0.274 4.442 4.170 -0.004 0.000 0.286 146 I C -0.421 175.729 176.117 0.055 0.000 1.088 146 I CA -0.507 60.780 61.300 -0.022 0.000 1.397 146 I CB -0.086 37.870 38.000 -0.073 0.000 1.414 146 I HN 0.494 nan 8.210 nan 0.000 0.566 147 Y N 3.261 123.574 120.300 0.021 0.000 2.553 147 Y HA 0.728 5.275 4.550 -0.005 0.000 0.347 147 Y C -2.835 173.083 175.900 0.030 0.000 1.019 147 Y CA -3.338 54.779 58.100 0.029 0.000 1.032 147 Y CB 0.031 38.514 38.460 0.039 0.000 1.284 147 Y HN 0.340 nan 8.280 nan 0.000 0.466 148 P HA 0.069 nan 4.420 nan 0.000 0.264 148 P C -0.583 176.825 177.300 0.181 0.000 1.193 148 P CA -0.072 63.109 63.100 0.136 0.000 0.763 148 P CB 1.451 33.231 31.700 0.134 0.000 0.810 149 V N 4.600 124.567 119.914 0.088 0.000 2.498 149 V HA 0.058 4.176 4.120 -0.004 0.000 0.279 149 V C 0.161 176.310 176.094 0.090 0.000 1.048 149 V CA -0.445 61.897 62.300 0.071 0.000 0.967 149 V CB 0.651 32.466 31.823 -0.014 0.000 0.988 149 V HN 0.633 nan 8.190 nan 0.000 0.473 150 W N 5.452 126.662 121.300 -0.151 0.000 2.388 150 W HA 0.350 5.003 4.660 -0.011 0.000 0.308 150 W C 1.099 177.484 176.519 -0.223 0.000 1.263 150 W CA -0.338 56.815 57.345 -0.321 0.000 1.286 150 W CB 1.036 30.200 29.460 -0.493 0.000 1.294 150 W HN 0.699 nan 8.180 nan 0.000 0.493 151 S N 2.672 118.011 115.700 -0.602 0.000 2.506 151 S HA 0.149 4.616 4.470 -0.004 0.000 0.219 151 S C 1.396 175.558 174.600 -0.730 0.000 1.031 151 S CA 0.313 58.175 58.200 -0.562 0.000 0.911 151 S CB 0.175 63.226 63.200 -0.248 0.000 0.812 151 S HN 0.647 nan 8.310 nan 0.000 0.497 152 G N 1.855 110.163 108.800 -0.820 0.000 3.325 152 G HA2 0.327 4.284 3.960 -0.004 0.000 0.242 152 G HA3 0.327 4.284 3.960 -0.004 0.000 0.242 152 G C 0.624 175.111 174.900 -0.688 0.000 1.120 152 G CA -0.259 44.567 45.100 -0.456 0.000 1.778 152 G HN 0.429 nan 8.290 nan 0.000 0.610 153 L N 0.415 121.064 121.223 -0.958 0.000 2.023 153 L HA 0.070 4.407 4.340 -0.004 0.000 0.205 153 L C 0.063 176.789 176.870 -0.240 0.000 1.073 153 L CA 1.012 55.419 54.840 -0.721 0.000 0.745 153 L CB -0.099 41.593 42.059 -0.611 0.000 0.900 153 L HN 0.194 nan 8.230 nan 0.000 0.435 154 P HA -0.079 nan 4.420 nan 0.000 0.221 154 P C 1.669 178.920 177.300 -0.082 0.000 1.150 154 P CA 1.371 64.407 63.100 -0.106 0.000 0.800 154 P CB -0.007 31.631 31.700 -0.103 0.000 0.787 155 S N -0.454 115.190 115.700 -0.094 0.000 2.368 155 S HA -0.095 4.373 4.470 -0.004 0.000 0.225 155 S C 1.162 175.697 174.600 -0.108 0.000 1.030 155 S CA 0.802 58.959 58.200 -0.072 0.000 0.999 155 S CB -1.378 61.797 63.200 -0.041 0.000 0.844 155 S HN 0.039 nan 8.310 nan 0.000 0.459 161 E N 1.668 121.900 120.200 0.054 0.000 2.166 161 E HA -0.027 4.321 4.350 -0.004 0.000 0.192 161 E C 1.242 177.896 176.600 0.090 0.000 0.967 161 E CA 0.448 56.898 56.400 0.083 0.000 0.840 161 E CB 0.312 30.064 29.700 0.087 0.000 0.795 161 E HN 0.474 nan 8.360 nan 0.000 0.470 162 E N -0.027 120.210 120.200 0.062 0.000 2.072 162 E HA -0.154 4.194 4.350 -0.004 0.000 0.191 162 E C 1.876 178.512 176.600 0.060 0.000 0.985 162 E CA 1.171 57.604 56.400 0.055 0.000 0.801 162 E CB 0.005 29.723 29.700 0.030 0.000 0.750 162 E HN 0.135 nan 8.360 nan 0.000 0.452 163 S N -0.193 115.536 115.700 0.048 0.000 2.395 163 S HA -0.080 4.388 4.470 -0.004 0.000 0.225 163 S C 1.982 176.610 174.600 0.046 0.000 1.027 163 S CA 0.835 59.060 58.200 0.042 0.000 0.965 163 S CB -0.091 63.123 63.200 0.023 0.000 0.812 163 S HN 0.217 nan 8.310 nan 0.000 0.482 164 R N -0.001 120.521 120.500 0.037 0.000 2.115 164 R HA 0.083 4.421 4.340 -0.004 0.000 0.226 164 R C 2.121 178.451 176.300 0.050 0.000 1.100 164 R CA 1.000 57.092 56.100 -0.013 0.000 0.980 164 R CB -0.338 29.945 30.300 -0.029 0.000 0.875 164 R HN 0.385 nan 8.270 nan 0.000 0.445 165 L N 0.612 121.949 121.223 0.190 0.000 2.156 165 L HA -0.069 4.268 4.340 -0.004 0.000 0.208 165 L C 2.454 179.578 176.870 0.423 0.000 1.095 165 L CA 1.625 56.696 54.840 0.385 0.000 0.770 165 L CB -0.272 41.974 42.059 0.312 0.000 0.914 165 L HN 0.209 nan 8.230 nan 0.000 0.439 166 S N -1.032 114.820 115.700 0.252 0.000 2.402 166 S HA -0.117 4.351 4.470 -0.004 0.000 0.229 166 S C 2.098 176.869 174.600 0.286 0.000 1.021 166 S CA 1.037 59.382 58.200 0.242 0.000 0.974 166 S CB -0.139 63.134 63.200 0.121 0.000 0.800 166 S HN 0.474 nan 8.310 nan 0.000 0.484 167 A N 0.087 123.018 122.820 0.186 0.000 1.897 167 A HA 0.101 4.419 4.320 -0.004 0.000 0.215 167 A C 1.921 179.620 177.584 0.191 0.000 1.181 167 A CA 1.097 53.216 52.037 0.137 0.000 0.620 167 A CB -1.183 17.821 19.000 0.007 0.000 0.821 167 A HN 0.701 nan 8.150 nan 0.000 0.443 168 Y N -2.139 118.253 120.300 0.152 0.000 2.151 168 Y HA -0.354 4.190 4.550 -0.010 0.000 0.284 168 Y C 2.429 178.316 175.900 -0.022 0.000 1.166 168 Y CA 1.813 59.915 58.100 0.004 0.000 1.163 168 Y CB -0.361 38.058 38.460 -0.068 0.000 0.974 168 Y HN 0.513 nan 8.280 nan 0.000 0.511 169 Y N 1.487 121.968 120.300 0.302 0.000 2.070 169 Y HA -0.346 4.201 4.550 -0.005 0.000 0.280 169 Y C 2.167 178.260 175.900 0.322 0.000 1.148 169 Y CA 1.998 60.322 58.100 0.375 0.000 1.125 169 Y CB -0.692 38.029 38.460 0.434 0.000 0.975 169 Y HN 0.097 nan 8.280 nan 0.000 0.492 170 N N 0.465 119.426 118.700 0.434 0.000 2.037 170 N HA -0.241 4.497 4.740 -0.004 0.000 0.196 170 N C 1.781 177.453 175.510 0.270 0.000 1.034 170 N CA 1.650 54.904 53.050 0.339 0.000 0.861 170 N CB -1.084 37.585 38.487 0.303 0.000 1.039 170 N HN 0.374 nan 8.380 nan 0.000 0.427 171 L N 1.024 122.390 121.223 0.239 0.000 1.956 171 L HA -0.117 4.221 4.340 -0.004 0.000 0.216 171 L C 2.108 179.089 176.870 0.184 0.000 1.073 171 L CA 1.467 56.439 54.840 0.220 0.000 0.762 171 L CB -1.049 41.115 42.059 0.176 0.000 0.889 171 L HN 0.178 nan 8.230 nan 0.000 0.433 172 L N -0.286 120.972 121.223 0.058 0.000 2.103 172 L HA -0.344 3.994 4.340 -0.004 0.000 0.215 172 L C 2.691 179.471 176.870 -0.149 0.000 1.080 172 L CA 2.485 57.303 54.840 -0.037 0.000 0.764 172 L CB -1.455 40.561 42.059 -0.071 0.000 0.890 172 L HN 0.663 nan 8.230 nan 0.000 0.435 173 H N -1.388 117.516 119.070 -0.278 0.000 2.363 173 H HA -0.132 4.421 4.556 -0.005 0.000 0.301 173 H C 2.300 177.433 175.328 -0.324 0.000 1.074 173 H CA 1.831 57.537 56.048 -0.570 0.000 1.354 173 H CB 0.264 29.785 29.762 -0.402 0.000 1.397 173 H HN 0.381 nan 8.280 nan 0.000 0.516 174 c N 0.902 119.378 118.600 -0.207 0.000 2.422 174 c HA -0.100 4.468 4.570 -0.004 0.000 0.279 174 c C 2.950 176.992 174.090 -0.080 0.000 1.305 174 c CA 0.590 56.867 56.329 -0.087 0.000 1.757 174 c CB -1.197 41.481 42.510 0.281 0.000 1.962 174 c HN 0.531 nan 8.230 nan 0.000 0.499 175 L N 1.059 122.166 121.223 -0.194 0.000 2.042 175 L HA -0.128 4.210 4.340 -0.004 0.000 0.210 175 L C 2.755 179.300 176.870 -0.542 0.000 1.076 175 L CA 1.807 56.210 54.840 -0.728 0.000 0.749 175 L CB -0.629 41.074 42.059 -0.594 0.000 0.893 175 L HN 0.208 nan 8.230 nan 0.000 0.432 176 R N -0.609 119.597 120.500 -0.490 0.000 2.092 176 R HA -0.125 4.213 4.340 -0.004 0.000 0.231 176 R C 2.475 178.607 176.300 -0.279 0.000 1.119 176 R CA 1.386 57.205 56.100 -0.468 0.000 0.970 176 R CB -0.194 29.715 30.300 -0.651 0.000 0.864 176 R HN 0.379 nan 8.270 nan 0.000 0.440 177 R N 0.076 120.349 120.500 -0.377 0.000 2.073 177 R HA -0.083 4.255 4.340 -0.004 0.000 0.229 177 R C 1.474 177.694 176.300 -0.134 0.000 1.120 177 R CA 1.689 57.628 56.100 -0.267 0.000 0.967 177 R CB 0.060 30.148 30.300 -0.354 0.000 0.862 177 R HN 0.160 nan 8.270 nan 0.000 0.436 178 D N -0.517 119.796 120.400 -0.145 0.000 2.162 178 D HA -0.088 4.549 4.640 -0.004 0.000 0.205 178 D C 1.815 178.015 176.300 -0.166 0.000 0.964 178 D CA 1.543 55.483 54.000 -0.100 0.000 0.847 178 D CB -0.202 40.615 40.800 0.029 0.000 0.988 178 D HN 0.221 nan 8.370 nan 0.000 0.480 179 S N -0.063 115.498 115.700 -0.232 0.000 2.500 179 S HA -0.190 4.278 4.470 -0.004 0.000 0.239 179 S C 1.751 176.276 174.600 -0.125 0.000 0.989 179 S CA 0.832 58.928 58.200 -0.174 0.000 0.951 179 S CB -0.421 62.668 63.200 -0.185 0.000 0.759 179 S HN 0.335 nan 8.310 nan 0.000 0.523 180 H N 1.630 120.568 119.070 -0.219 0.000 2.370 180 H HA 0.197 4.751 4.556 -0.005 0.000 0.304 180 H C 1.850 176.888 175.328 -0.483 0.000 1.055 180 H CA 1.252 56.952 56.048 -0.581 0.000 1.373 180 H CB -0.139 29.316 29.762 -0.512 0.000 1.423 180 H HN 0.396 nan 8.280 nan 0.000 0.533 181 K N 0.518 120.763 120.400 -0.258 0.000 2.000 181 K HA -0.175 4.142 4.320 -0.004 0.000 0.218 181 K C 2.404 178.501 176.600 -0.838 0.000 1.053 181 K CA 2.028 57.959 56.287 -0.593 0.000 0.946 181 K CB -0.209 32.088 32.500 -0.338 0.000 0.723 181 K HN 0.196 nan 8.250 nan 0.000 0.446 182 I N 1.216 121.552 120.570 -0.390 0.000 2.074 182 I HA -0.387 3.780 4.170 -0.004 0.000 0.238 182 I C 2.417 178.401 176.117 -0.221 0.000 1.037 182 I CA 1.967 63.160 61.300 -0.179 0.000 1.301 182 I CB -0.516 37.429 38.000 -0.092 0.000 1.016 182 I HN 0.341 nan 8.210 nan 0.000 0.400 183 D N 0.825 121.046 120.400 -0.298 0.000 2.116 183 D HA -0.275 4.363 4.640 -0.004 0.000 0.193 183 D C 1.971 178.080 176.300 -0.318 0.000 0.998 183 D CA 1.762 55.587 54.000 -0.291 0.000 0.836 183 D CB -0.253 40.307 40.800 -0.400 0.000 0.951 183 D HN 0.232 nan 8.370 nan 0.000 0.449 184 N N -1.543 116.857 118.700 -0.500 0.000 2.381 184 N HA -0.141 4.596 4.740 -0.004 0.000 0.182 184 N C 1.526 176.940 175.510 -0.160 0.000 1.025 184 N CA 0.648 53.462 53.050 -0.393 0.000 0.888 184 N CB -0.016 38.196 38.487 -0.459 0.000 0.965 184 N HN 0.468 nan 8.380 nan 0.000 0.438 185 Y N 0.658 120.875 120.300 -0.139 0.000 2.206 185 Y HA -0.032 4.516 4.550 -0.004 0.000 0.292 185 Y C 2.434 178.224 175.900 -0.183 0.000 1.123 185 Y CA 0.256 58.237 58.100 -0.198 0.000 1.142 185 Y CB -0.097 38.289 38.460 -0.123 0.000 1.006 185 Y HN -0.027 nan 8.280 nan 0.000 0.518 186 L N 0.099 121.366 121.223 0.074 0.000 2.127 186 L HA -0.250 4.087 4.340 -0.004 0.000 0.211 186 L C 2.342 179.273 176.870 0.100 0.000 1.089 186 L CA 1.009 55.914 54.840 0.108 0.000 0.757 186 L CB -0.439 41.669 42.059 0.081 0.000 0.899 186 L HN 0.185 nan 8.230 nan 0.000 0.434 187 K N 0.208 120.619 120.400 0.018 0.000 2.032 187 K HA -0.156 4.162 4.320 -0.004 0.000 0.209 187 K C 2.081 178.666 176.600 -0.025 0.000 1.048 187 K CA 1.319 57.603 56.287 -0.004 0.000 0.927 187 K CB -0.666 31.806 32.500 -0.047 0.000 0.712 187 K HN 0.270 nan 8.250 nan 0.000 0.441 188 L N 0.346 121.542 121.223 -0.045 0.000 1.943 188 L HA -0.258 4.080 4.340 -0.004 0.000 0.215 188 L C 2.342 179.148 176.870 -0.108 0.000 1.074 188 L CA 1.071 55.858 54.840 -0.087 0.000 0.759 188 L CB -0.450 41.517 42.059 -0.153 0.000 0.888 188 L HN 0.069 nan 8.230 nan 0.000 0.433 189 L N 0.069 121.227 121.223 -0.109 0.000 1.971 189 L HA -0.305 4.033 4.340 -0.004 0.000 0.215 189 L C 2.521 179.257 176.870 -0.223 0.000 1.072 189 L CA 1.861 56.657 54.840 -0.074 0.000 0.758 189 L CB -1.086 41.047 42.059 0.123 0.000 0.889 189 L HN 0.275 nan 8.230 nan 0.000 0.433 190 K N -1.291 118.942 120.400 -0.278 0.000 2.127 190 K HA -0.248 4.069 4.320 -0.004 0.000 0.208 190 K C 1.758 178.202 176.600 -0.260 0.000 1.047 190 K CA 2.011 57.936 56.287 -0.603 0.000 0.927 190 K CB -0.311 32.107 32.500 -0.137 0.000 0.716 190 K HN 0.399 nan 8.250 nan 0.000 0.450 191 C N 0.581 119.818 119.300 -0.105 0.000 2.693 191 C HA 0.257 4.715 4.460 -0.004 0.000 0.286 191 C C 2.128 177.094 174.990 -0.040 0.000 1.277 191 C CA -0.538 58.473 59.018 -0.011 0.000 1.705 191 C CB -0.939 26.768 27.740 -0.055 0.000 1.879 191 C HN 0.483 nan 8.230 nan 0.000 0.607 192 R N 0.046 120.489 120.500 -0.095 0.000 2.140 192 R HA 0.176 4.513 4.340 -0.004 0.000 0.200 192 R C 1.686 177.934 176.300 -0.086 0.000 1.069 192 R CA 0.729 56.785 56.100 -0.072 0.000 1.088 192 R CB -0.097 30.160 30.300 -0.071 0.000 1.012 192 R HN 0.415 nan 8.270 nan 0.000 0.500 193 I N 0.750 121.227 120.570 -0.155 0.000 2.272 193 I HA -0.135 4.033 4.170 -0.004 0.000 0.235 193 I C 2.328 178.330 176.117 -0.191 0.000 1.071 193 I CA 0.778 61.982 61.300 -0.160 0.000 1.374 193 I CB -0.479 37.404 38.000 -0.195 0.000 1.121 193 I HN 0.062 nan 8.210 nan 0.000 0.420 194 I N 0.749 121.129 120.570 -0.318 0.000 2.044 194 I HA -0.276 3.892 4.170 -0.004 0.000 0.234 194 I C 0.923 176.809 176.117 -0.384 0.000 1.031 194 I CA 1.600 62.660 61.300 -0.400 0.000 1.305 194 I CB -0.666 36.988 38.000 -0.576 0.000 1.026 194 I HN 0.353 nan 8.210 nan 0.000 0.392 195 H N 0.130 119.117 119.070 -0.138 0.000 2.495 195 H HA 0.300 4.854 4.556 -0.004 0.000 0.348 195 H C -0.427 174.844 175.328 -0.095 0.000 1.113 195 H CA -0.629 55.362 56.048 -0.095 0.000 1.195 195 H CB 0.579 30.295 29.762 -0.077 0.000 1.521 195 H HN 0.233 nan 8.280 nan 0.000 0.509 196 N N 1.640 120.376 118.700 0.060 0.000 2.353 196 N HA -0.099 4.638 4.740 -0.004 0.000 0.185 196 N C 0.159 175.674 175.510 0.007 0.000 1.098 196 N CA -0.268 52.791 53.050 0.014 0.000 0.872 196 N CB 0.043 38.529 38.487 -0.002 0.000 0.970 196 N HN 0.722 nan 8.380 nan 0.000 0.467 197 N N 0.000 118.716 118.700 0.027 0.000 1.763 197 N HA 0.000 4.738 4.740 -0.004 0.000 0.220 197 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 197 N CB 0.000 38.464 38.487 -0.038 0.000 1.341 197 N HN 0.000 nan 8.380 nan 0.000 0.667