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 2zf3_1_D DATA FIRST_RESID 5 DATA SEQUENCE EPPLLPARWS SAYVSYWSPM LPDDQLTSGY CWFDYERDIC RIDGLFNPWS DATA SEQUENCE ERDTGYRLWM SEVGNAASGR TWKQKVAYGR ERTALGEQLC ERPLDDETGP DATA SEQUENCE FAELFLPRDV LRRLGARHIG RRVVLGREAD GWRYQRPGKG PSTLYLDAAS DATA SEQUENCE GTPLRMVTGD EASRASLRDF PNVSEAEIPD AVFAA 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.503 176.600 -0.162 0.000 1.382 5 E CA 0.000 56.354 56.400 -0.076 0.000 0.976 5 E CB 0.000 29.642 29.700 -0.096 0.000 0.812 6 P HA 0.164 nan 4.420 nan 0.000 0.269 6 P C -2.502 174.461 177.300 -0.561 0.000 1.215 6 P CA -0.897 61.714 63.100 -0.815 0.000 0.780 6 P CB -0.217 30.797 31.700 -1.144 0.000 0.898 7 P HA 0.068 nan 4.420 nan 0.000 0.272 7 P C -0.622 176.477 177.300 -0.336 0.000 1.240 7 P CA -0.190 62.712 63.100 -0.331 0.000 0.791 7 P CB 0.470 32.029 31.700 -0.235 0.000 0.978 8 L N 1.321 122.403 121.223 -0.236 0.000 2.399 8 L HA 0.229 4.569 4.340 -0.000 0.000 0.266 8 L C 0.695 177.439 176.870 -0.211 0.000 1.114 8 L CA -0.441 54.262 54.840 -0.228 0.000 0.804 8 L CB -0.404 41.554 42.059 -0.170 0.000 1.146 8 L HN 0.245 nan 8.230 nan 0.000 0.451 9 L N 3.547 124.629 121.223 -0.236 0.000 2.476 9 L HA 0.307 4.646 4.340 -0.000 0.000 0.255 9 L C -1.900 174.941 176.870 -0.047 0.000 1.218 9 L CA -1.056 53.668 54.840 -0.193 0.000 0.819 9 L CB -0.454 41.490 42.059 -0.192 0.000 1.119 9 L HN 0.513 nan 8.230 nan 0.000 0.485 10 P HA 0.023 nan 4.420 nan 0.000 0.267 10 P C -0.170 177.355 177.300 0.375 0.000 1.200 10 P CA 0.068 63.263 63.100 0.158 0.000 0.772 10 P CB 0.542 32.337 31.700 0.159 0.000 0.855 11 A N 4.143 127.130 122.820 0.278 0.000 1.917 11 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 11 A C 0.866 178.688 177.584 0.397 0.000 1.182 11 A CA 1.540 53.768 52.037 0.319 0.000 0.633 11 A CB -0.604 18.506 19.000 0.184 0.000 0.819 11 A HN 0.692 nan 8.150 nan 0.000 0.448 12 R N -1.678 119.014 120.500 0.320 0.000 2.673 12 R HA 0.585 4.925 4.340 -0.000 0.000 0.281 12 R C -1.179 175.342 176.300 0.368 0.000 0.991 12 R CA -0.732 55.516 56.100 0.246 0.000 0.896 12 R CB 1.190 31.600 30.300 0.182 0.000 1.201 12 R HN 0.696 nan 8.270 nan 0.000 0.457 13 W N 0.342 121.711 121.300 0.116 0.000 3.213 13 W HA 0.590 5.250 4.660 -0.000 0.000 0.318 13 W C -1.730 174.876 176.519 0.144 0.000 1.248 13 W CA -1.058 56.344 57.345 0.096 0.000 1.187 13 W CB 1.303 30.772 29.460 0.016 0.000 1.403 13 W HN 0.850 nan 8.180 nan 0.000 0.556 14 S N 1.214 117.027 115.700 0.188 0.000 2.564 14 S HA 0.810 5.280 4.470 -0.000 0.000 0.274 14 S C -1.269 173.275 174.600 -0.094 0.000 1.124 14 S CA -0.695 57.444 58.200 -0.102 0.000 0.869 14 S CB 2.238 65.402 63.200 -0.059 0.000 1.105 14 S HN 0.951 nan 8.310 nan 0.000 0.472 15 S N 0.153 115.509 115.700 -0.573 0.000 2.565 15 S HA 0.690 5.160 4.470 -0.000 0.000 0.274 15 S C -0.484 173.516 174.600 -1.001 0.000 1.144 15 S CA -0.236 57.706 58.200 -0.430 0.000 0.849 15 S CB 1.004 64.316 63.200 0.187 0.000 1.103 15 S HN 1.788 nan 8.310 nan 0.000 0.455 16 A N 2.045 124.546 122.820 -0.531 0.000 2.386 16 A HA 0.632 4.952 4.320 -0.000 0.000 0.246 16 A C -0.606 176.991 177.584 0.022 0.000 1.089 16 A CA 0.231 52.120 52.037 -0.246 0.000 0.790 16 A CB -0.205 18.815 19.000 0.033 0.000 1.042 16 A HN 1.519 nan 8.150 nan 0.000 0.497 17 Y N -1.743 118.547 120.300 -0.015 0.000 2.553 17 Y HA 0.694 5.244 4.550 -0.000 0.000 0.347 17 Y C -1.098 174.772 175.900 -0.050 0.000 1.019 17 Y CA -1.669 56.411 58.100 -0.033 0.000 1.032 17 Y CB 1.047 39.505 38.460 -0.003 0.000 1.284 17 Y HN 0.394 nan 8.280 nan 0.000 0.466 18 V N 2.586 122.568 119.914 0.114 0.000 2.531 18 V HA 0.553 4.673 4.120 -0.000 0.000 0.301 18 V C -0.607 175.627 176.094 0.234 0.000 1.034 18 V CA -0.613 61.757 62.300 0.117 0.000 0.865 18 V CB 1.414 33.272 31.823 0.058 0.000 0.995 18 V HN 0.884 nan 8.190 nan 0.000 0.424 19 S N 4.414 120.269 115.700 0.258 0.000 2.454 19 S HA 0.886 5.356 4.470 -0.000 0.000 0.306 19 S C -0.944 173.740 174.600 0.141 0.000 1.100 19 S CA -0.352 57.895 58.200 0.079 0.000 1.087 19 S CB 0.806 64.038 63.200 0.054 0.000 1.019 19 S HN 0.773 nan 8.310 nan 0.000 0.480 20 Y N 1.627 121.755 120.300 -0.286 0.000 3.044 20 Y HA 0.866 5.416 4.550 -0.000 0.000 0.295 20 Y C -1.936 173.616 175.900 -0.579 0.000 1.754 20 Y CA -1.827 56.136 58.100 -0.227 0.000 1.082 20 Y CB 0.391 38.834 38.460 -0.029 0.000 1.973 20 Y HN 0.575 nan 8.280 nan 0.000 0.427 21 W N -0.196 121.170 121.300 0.110 0.000 3.083 21 W HA 0.715 5.375 4.660 -0.000 0.000 0.333 21 W C -0.903 175.653 176.519 0.061 0.000 1.217 21 W CA -0.827 56.523 57.345 0.010 0.000 1.170 21 W CB 2.349 31.833 29.460 0.039 0.000 1.437 21 W HN 0.526 nan 8.180 nan 0.000 0.557 22 S N 2.968 118.821 115.700 0.255 0.000 2.614 22 S HA 0.583 5.052 4.470 -0.000 0.000 0.288 22 S C -2.586 172.109 174.600 0.159 0.000 1.137 22 S CA -1.644 56.661 58.200 0.174 0.000 0.992 22 S CB 1.026 64.280 63.200 0.089 0.000 1.026 22 S HN 0.127 nan 8.310 nan 0.000 0.486 23 P HA 0.137 nan 4.420 nan 0.000 0.271 23 P C -0.539 176.855 177.300 0.157 0.000 1.233 23 P CA -0.503 62.666 63.100 0.115 0.000 0.789 23 P CB 0.320 32.061 31.700 0.069 0.000 0.951 24 M N 1.969 121.658 119.600 0.147 0.000 2.664 24 M HA 0.165 4.645 4.480 -0.000 0.000 0.332 24 M C -0.820 175.532 176.300 0.086 0.000 1.354 24 M CA -0.616 54.784 55.300 0.166 0.000 1.399 24 M CB -1.451 31.247 32.600 0.162 0.000 1.224 24 M HN 0.074 nan 8.290 nan 0.000 0.479 25 L N 6.031 127.282 121.223 0.047 0.000 2.464 25 L HA 0.267 4.607 4.340 -0.000 0.000 0.264 25 L C -1.073 175.792 176.870 -0.008 0.000 1.199 25 L CA -1.596 53.243 54.840 -0.002 0.000 0.818 25 L CB -0.291 41.740 42.059 -0.046 0.000 1.102 25 L HN 0.406 nan 8.230 nan 0.000 0.473 26 P HA -0.219 nan 4.420 nan 0.000 0.221 26 P C 0.407 177.704 177.300 -0.006 0.000 1.160 26 P CA 1.674 64.770 63.100 -0.007 0.000 0.933 26 P CB 0.254 31.944 31.700 -0.015 0.000 0.793 27 D N -2.003 118.382 120.400 -0.026 0.000 2.340 27 D HA 0.031 4.671 4.640 -0.000 0.000 0.217 27 D C -0.159 176.126 176.300 -0.025 0.000 1.081 27 D CA 0.172 54.160 54.000 -0.020 0.000 0.842 27 D CB -0.475 40.305 40.800 -0.033 0.000 0.934 27 D HN 0.169 nan 8.370 nan 0.000 0.511 28 D N 1.898 122.273 120.400 -0.041 0.000 2.493 28 D HA 0.006 4.646 4.640 -0.000 0.000 0.240 28 D C 0.769 177.144 176.300 0.124 0.000 1.142 28 D CA 0.469 54.450 54.000 -0.032 0.000 0.872 28 D CB 0.853 41.656 40.800 0.005 0.000 1.173 28 D HN -0.048 nan 8.370 nan 0.000 0.467 29 Q N 1.138 121.061 119.800 0.204 0.000 2.227 29 Q HA 0.408 4.748 4.340 -0.000 0.000 0.245 29 Q C -0.376 175.800 176.000 0.294 0.000 0.926 29 Q CA -0.835 55.104 55.803 0.226 0.000 0.895 29 Q CB 1.972 30.838 28.738 0.214 0.000 1.230 29 Q HN 0.332 nan 8.270 nan 0.000 0.450 30 L N 1.716 123.055 121.223 0.192 0.000 2.296 30 L HA 0.510 4.849 4.340 -0.000 0.000 0.286 30 L C -0.521 176.424 176.870 0.126 0.000 1.023 30 L CA 0.113 55.049 54.840 0.160 0.000 0.812 30 L CB 1.441 43.541 42.059 0.069 0.000 1.223 30 L HN 0.746 nan 8.230 nan 0.000 0.421 31 T N 0.814 115.449 114.554 0.135 0.000 2.901 31 T HA 0.908 5.258 4.350 -0.000 0.000 0.293 31 T C -0.453 174.269 174.700 0.037 0.000 1.084 31 T CA -0.379 61.783 62.100 0.103 0.000 1.008 31 T CB 1.628 70.588 68.868 0.153 0.000 1.170 31 T HN 0.705 nan 8.240 nan 0.000 0.509 32 S N -0.533 115.123 115.700 -0.073 0.000 2.632 32 S HA 1.022 5.492 4.470 -0.000 0.000 0.289 32 S C -0.005 174.279 174.600 -0.527 0.000 1.115 32 S CA -0.395 57.618 58.200 -0.311 0.000 0.889 32 S CB 1.673 64.766 63.200 -0.178 0.000 1.116 32 S HN 1.687 nan 8.310 nan 0.000 0.486 33 G N -0.437 107.781 108.800 -0.971 0.000 2.500 33 G HA2 0.524 4.484 3.960 -0.000 0.000 0.299 33 G HA3 0.524 4.484 3.960 -0.000 0.000 0.299 33 G C -2.485 172.174 174.900 -0.402 0.000 1.242 33 G CA -0.569 44.155 45.100 -0.625 0.000 0.859 33 G HN 0.821 nan 8.290 nan 0.000 0.481 34 Y N -0.574 119.640 120.300 -0.144 0.000 2.534 34 Y HA 0.567 5.117 4.550 -0.000 0.000 0.345 34 Y C -0.068 175.774 175.900 -0.097 0.000 1.031 34 Y CA -0.780 57.215 58.100 -0.175 0.000 1.022 34 Y CB 2.152 40.393 38.460 -0.364 0.000 1.292 34 Y HN 1.122 nan 8.280 nan 0.000 0.459 35 C N 2.308 121.299 119.300 -0.515 0.000 2.994 35 C HA 0.733 5.192 4.460 -0.000 0.000 0.305 35 C C -1.734 172.982 174.990 -0.455 0.000 1.251 35 C CA -0.961 57.927 59.018 -0.217 0.000 1.478 35 C CB 1.296 29.082 27.740 0.077 0.000 1.922 35 C HN 0.871 nan 8.230 nan 0.000 0.472 36 W N 1.269 122.451 121.300 -0.198 0.000 2.819 36 W HA 0.651 5.311 4.660 -0.000 0.000 0.337 36 W C -1.665 174.587 176.519 -0.445 0.000 1.077 36 W CA -0.653 56.577 57.345 -0.193 0.000 1.226 36 W CB 2.134 31.529 29.460 -0.109 0.000 1.419 36 W HN 0.596 nan 8.180 nan 0.000 0.502 37 F N 1.890 121.636 119.950 -0.340 0.000 2.507 37 F HA 0.187 4.713 4.527 -0.000 0.000 0.328 37 F C -0.050 175.465 175.800 -0.475 0.000 1.136 37 F CA -0.668 56.975 58.000 -0.596 0.000 0.930 37 F CB 1.537 39.788 39.000 -1.248 0.000 1.166 37 F HN 0.026 nan 8.300 nan 0.000 0.436 38 D N 2.913 123.133 120.400 -0.301 0.000 2.446 38 D HA 0.176 4.816 4.640 -0.000 0.000 0.251 38 D C 0.016 176.172 176.300 -0.239 0.000 1.137 38 D CA -0.285 53.584 54.000 -0.217 0.000 0.890 38 D CB 0.597 41.327 40.800 -0.117 0.000 1.071 38 D HN 0.387 nan 8.370 nan 0.000 0.528 39 Y N 1.351 121.691 120.300 0.067 0.000 2.516 39 Y HA 0.027 4.577 4.550 -0.000 0.000 0.291 39 Y C 2.164 178.072 175.900 0.012 0.000 1.131 39 Y CA 0.399 58.530 58.100 0.053 0.000 1.281 39 Y CB 0.220 38.736 38.460 0.093 0.000 1.013 39 Y HN 0.398 nan 8.280 nan 0.000 0.554 40 E N 0.296 120.572 120.200 0.127 0.000 2.107 40 E HA -0.087 4.262 4.350 -0.000 0.000 0.191 40 E C 1.840 178.445 176.600 0.009 0.000 0.982 40 E CA 0.761 57.202 56.400 0.068 0.000 0.809 40 E CB -0.056 29.682 29.700 0.064 0.000 0.756 40 E HN 0.527 nan 8.360 nan 0.000 0.459 41 R N 0.717 121.187 120.500 -0.051 0.000 2.276 41 R HA -0.011 4.328 4.340 -0.000 0.000 0.196 41 R C -0.008 176.213 176.300 -0.132 0.000 0.961 41 R CA 0.314 56.347 56.100 -0.112 0.000 1.024 41 R CB 0.058 30.242 30.300 -0.193 0.000 0.940 41 R HN -0.030 nan 8.270 nan 0.000 0.480 42 D N 0.714 121.062 120.400 -0.087 0.000 2.760 42 D HA -0.170 4.470 4.640 -0.000 0.000 0.244 42 D C -0.999 175.232 176.300 -0.115 0.000 1.123 42 D CA 0.671 54.656 54.000 -0.025 0.000 0.719 42 D CB -1.042 39.766 40.800 0.014 0.000 1.045 42 D HN 0.355 nan 8.370 nan 0.000 0.426 43 I N -0.250 120.149 120.570 -0.286 0.000 2.918 43 I HA 0.643 4.813 4.170 -0.000 0.000 0.301 43 I C -0.713 175.070 176.117 -0.557 0.000 1.312 43 I CA -0.474 60.543 61.300 -0.472 0.000 1.007 43 I CB 1.678 39.220 38.000 -0.763 0.000 1.281 43 I HN 0.443 nan 8.210 nan 0.000 0.440 44 C N 4.381 123.443 119.300 -0.396 0.000 3.236 44 C HA 0.820 5.279 4.460 -0.000 0.000 0.312 44 C C -1.096 173.910 174.990 0.027 0.000 1.374 44 C CA -0.804 58.024 59.018 -0.316 0.000 1.455 44 C CB 2.122 29.478 27.740 -0.640 0.000 1.834 44 C HN 0.987 nan 8.230 nan 0.000 0.460 45 R N 0.959 121.524 120.500 0.108 0.000 2.584 45 R HA 0.782 5.122 4.340 -0.000 0.000 0.276 45 R C -2.136 174.316 176.300 0.254 0.000 1.046 45 R CA -0.554 55.678 56.100 0.221 0.000 0.906 45 R CB 1.667 32.072 30.300 0.175 0.000 1.215 45 R HN 0.954 nan 8.270 nan 0.000 0.449 46 I N 2.993 123.691 120.570 0.214 0.000 2.512 46 I HA 0.270 4.440 4.170 -0.000 0.000 0.287 46 I C -1.244 174.990 176.117 0.196 0.000 1.069 46 I CA -0.775 60.642 61.300 0.196 0.000 1.056 46 I CB 2.363 40.358 38.000 -0.007 0.000 1.229 46 I HN 0.410 nan 8.210 nan 0.000 0.429 47 D N 4.831 125.426 120.400 0.326 0.000 2.408 47 D HA 0.783 5.422 4.640 -0.000 0.000 0.243 47 D C -0.059 176.392 176.300 0.252 0.000 1.075 47 D CA 0.037 54.177 54.000 0.234 0.000 0.832 47 D CB 2.196 43.290 40.800 0.490 0.000 1.162 47 D HN 0.809 nan 8.370 nan 0.000 0.515 48 G N 0.586 109.394 108.800 0.013 0.000 2.325 48 G HA2 0.254 4.214 3.960 -0.000 0.000 0.297 48 G HA3 0.254 4.214 3.960 -0.000 0.000 0.297 48 G C -1.374 173.558 174.900 0.053 0.000 1.448 48 G CA -1.037 44.166 45.100 0.171 0.000 0.838 48 G HN 0.385 nan 8.290 nan 0.000 0.579 49 L N 0.801 122.163 121.223 0.233 0.000 2.513 49 L HA 0.258 4.598 4.340 -0.000 0.000 0.272 49 L C 0.480 177.455 176.870 0.175 0.000 1.187 49 L CA -0.331 54.637 54.840 0.214 0.000 0.895 49 L CB 0.371 42.554 42.059 0.207 0.000 1.147 49 L HN 0.505 nan 8.230 nan 0.000 0.483 50 F N 4.374 124.323 119.950 -0.002 0.000 2.529 50 F HA 0.109 4.636 4.527 -0.000 0.000 0.365 50 F C 0.515 176.436 175.800 0.201 0.000 1.102 50 F CA 0.275 58.297 58.000 0.036 0.000 1.271 50 F CB 0.343 39.292 39.000 -0.085 0.000 1.120 50 F HN 0.460 nan 8.300 nan 0.000 0.579 51 N N 6.886 125.427 118.700 -0.265 0.000 2.480 51 N HA 0.412 5.152 4.740 -0.000 0.000 0.289 51 N C -3.026 172.471 175.510 -0.022 0.000 1.073 51 N CA -1.792 51.297 53.050 0.064 0.000 0.885 51 N CB 1.865 40.414 38.487 0.104 0.000 1.421 51 N HN 0.234 nan 8.380 nan 0.000 0.503 52 P HA 0.390 nan 4.420 nan 0.000 0.284 52 P C -1.011 176.666 177.300 0.629 0.000 1.258 52 P CA -0.528 62.848 63.100 0.460 0.000 0.824 52 P CB 1.331 33.202 31.700 0.285 0.000 1.038 53 W N 1.930 123.390 121.300 0.267 0.000 2.934 53 W HA 0.206 4.866 4.660 -0.000 0.000 0.333 53 W C -1.143 175.425 176.519 0.083 0.000 1.035 53 W CA -0.584 56.894 57.345 0.222 0.000 1.256 53 W CB 2.207 31.842 29.460 0.293 0.000 1.306 53 W HN 0.307 nan 8.180 nan 0.000 0.430 54 S N 3.431 118.923 115.700 -0.347 0.000 2.423 54 S HA -0.017 4.453 4.470 -0.000 0.000 0.302 54 S C 1.099 175.517 174.600 -0.304 0.000 1.143 54 S CA 0.409 58.446 58.200 -0.271 0.000 1.080 54 S CB 0.708 63.735 63.200 -0.288 0.000 1.081 54 S HN 0.681 nan 8.310 nan 0.000 0.522 55 E N 4.821 124.989 120.200 -0.053 0.000 2.106 55 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 55 E C 2.134 178.703 176.600 -0.053 0.000 0.984 55 E CA 0.987 57.396 56.400 0.015 0.000 0.806 55 E CB -0.012 29.764 29.700 0.128 0.000 0.750 55 E HN 0.848 nan 8.360 nan 0.000 0.458 56 R N 0.248 120.713 120.500 -0.059 0.000 2.115 56 R HA -0.115 4.225 4.340 -0.000 0.000 0.230 56 R C 1.121 177.367 176.300 -0.090 0.000 1.111 56 R CA 1.511 57.579 56.100 -0.054 0.000 0.976 56 R CB -0.369 29.905 30.300 -0.044 0.000 0.870 56 R HN 0.119 nan 8.270 nan 0.000 0.445 57 D N 0.161 120.469 120.400 -0.154 0.000 2.234 57 D HA -0.060 4.580 4.640 -0.000 0.000 0.205 57 D C 1.553 177.732 176.300 -0.201 0.000 0.962 57 D CA 1.361 55.254 54.000 -0.179 0.000 0.855 57 D CB 0.161 40.820 40.800 -0.236 0.000 0.951 57 D HN 0.266 nan 8.370 nan 0.000 0.500 58 T N -2.375 112.017 114.554 -0.270 0.000 2.999 58 T HA 0.339 4.689 4.350 -0.000 0.000 0.247 58 T C 1.369 175.961 174.700 -0.180 0.000 1.012 58 T CA 1.267 63.175 62.100 -0.320 0.000 1.048 58 T CB 0.320 68.805 68.868 -0.638 0.000 1.020 58 T HN 0.228 nan 8.240 nan 0.000 0.478 59 G N 0.352 109.096 108.800 -0.094 0.000 2.259 59 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.217 59 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.217 59 G C -0.020 175.008 174.900 0.213 0.000 1.001 59 G CA 0.170 45.322 45.100 0.087 0.000 0.627 59 G HN 0.836 nan 8.290 nan 0.000 0.501 60 Y N -0.727 119.716 120.300 0.239 0.000 2.615 60 Y HA 0.867 5.417 4.550 -0.000 0.000 0.341 60 Y C -0.130 176.023 175.900 0.422 0.000 1.089 60 Y CA -1.887 56.380 58.100 0.278 0.000 1.049 60 Y CB 0.857 39.449 38.460 0.219 0.000 1.296 60 Y HN 0.117 nan 8.280 nan 0.000 0.470 61 R N 1.623 122.451 120.500 0.547 0.000 2.404 61 R HA 0.511 4.851 4.340 -0.000 0.000 0.291 61 R C -1.515 174.991 176.300 0.344 0.000 1.025 61 R CA -1.035 55.337 56.100 0.452 0.000 0.991 61 R CB 1.931 32.429 30.300 0.331 0.000 1.053 61 R HN 0.791 nan 8.270 nan 0.000 0.479 62 L N 3.399 124.550 121.223 -0.120 0.000 2.282 62 L HA 0.345 4.685 4.340 -0.000 0.000 0.288 62 L C -1.152 175.735 176.870 0.028 0.000 1.033 62 L CA -0.368 54.329 54.840 -0.239 0.000 0.807 62 L CB 0.939 42.326 42.059 -1.120 0.000 1.209 62 L HN 0.592 nan 8.230 nan 0.000 0.423 63 W N 7.648 128.966 121.300 0.030 0.000 2.390 63 W HA 0.638 5.298 4.660 -0.000 0.000 0.312 63 W C -0.943 175.577 176.519 0.001 0.000 1.123 63 W CA -0.773 56.611 57.345 0.065 0.000 1.202 63 W CB 1.176 30.727 29.460 0.152 0.000 1.251 63 W HN 0.590 nan 8.180 nan 0.000 0.511 64 M N 6.032 125.006 119.600 -1.044 0.000 2.378 64 M HA 0.328 4.808 4.480 -0.000 0.000 0.289 64 M C -1.418 174.152 176.300 -1.216 0.000 1.136 64 M CA -0.399 54.306 55.300 -0.993 0.000 0.917 64 M CB 2.090 34.431 32.600 -0.432 0.000 1.669 64 M HN 0.332 nan 8.290 nan 0.000 0.461 65 S N 3.761 118.854 115.700 -1.011 0.000 2.456 65 S HA 0.521 4.991 4.470 -0.000 0.000 0.316 65 S C -1.289 173.152 174.600 -0.265 0.000 1.089 65 S CA -0.588 57.343 58.200 -0.449 0.000 1.101 65 S CB 0.734 63.847 63.200 -0.145 0.000 0.995 65 S HN 0.711 nan 8.310 nan 0.000 0.468 66 E N 2.874 123.023 120.200 -0.084 0.000 2.210 66 E HA 0.596 4.945 4.350 -0.000 0.000 0.266 66 E C -1.311 175.359 176.600 0.117 0.000 0.883 66 E CA -1.110 55.282 56.400 -0.014 0.000 0.761 66 E CB 1.672 31.389 29.700 0.028 0.000 1.156 66 E HN 0.286 nan 8.360 nan 0.000 0.412 67 V N 2.864 122.890 119.914 0.187 0.000 2.313 67 V HA 0.461 4.581 4.120 -0.000 0.000 0.278 67 V C 0.290 176.309 176.094 -0.126 0.000 1.017 67 V CA -0.521 61.859 62.300 0.134 0.000 0.823 67 V CB 1.389 33.359 31.823 0.246 0.000 1.010 67 V HN 0.827 nan 8.190 nan 0.000 0.443 68 G N 2.954 111.514 108.800 -0.400 0.000 2.356 68 G HA2 0.307 4.267 3.960 -0.000 0.000 0.312 68 G HA3 0.307 4.267 3.960 -0.000 0.000 0.312 68 G C -0.215 174.204 174.900 -0.803 0.000 1.096 68 G CA -0.369 43.974 45.100 -1.262 0.000 0.950 68 G HN 0.538 nan 8.290 nan 0.000 0.428 69 N N 2.241 120.620 118.700 -0.535 0.000 2.699 69 N HA 0.336 5.076 4.740 -0.000 0.000 0.232 69 N C 1.155 176.709 175.510 0.075 0.000 1.027 69 N CA -0.259 52.687 53.050 -0.173 0.000 0.920 69 N CB 1.393 39.803 38.487 -0.129 0.000 1.148 69 N HN 0.367 nan 8.380 nan 0.000 0.509 70 A N 2.880 125.815 122.820 0.192 0.000 2.067 70 A HA 0.008 4.328 4.320 -0.000 0.000 0.219 70 A C 1.989 179.623 177.584 0.083 0.000 1.158 70 A CA 1.556 53.720 52.037 0.212 0.000 0.661 70 A CB -0.349 18.747 19.000 0.160 0.000 0.801 70 A HN 0.644 nan 8.150 nan 0.000 0.452 71 A N 0.275 123.114 122.820 0.031 0.000 1.897 71 A HA -0.045 4.275 4.320 -0.000 0.000 0.215 71 A C 2.459 180.049 177.584 0.010 0.000 1.181 71 A CA 2.094 54.135 52.037 0.006 0.000 0.620 71 A CB -0.732 18.254 19.000 -0.023 0.000 0.821 71 A HN 0.951 nan 8.150 nan 0.000 0.443 72 S N -2.184 113.523 115.700 0.011 0.000 2.501 72 S HA 0.371 4.840 4.470 -0.000 0.000 0.220 72 S C 1.418 176.043 174.600 0.041 0.000 0.997 72 S CA 1.119 59.327 58.200 0.015 0.000 0.919 72 S CB -0.183 63.017 63.200 -0.001 0.000 0.778 72 S HN 1.960 nan 8.310 nan 0.000 0.523 73 G N 1.426 110.273 108.800 0.079 0.000 2.137 73 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.237 73 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.237 73 G C -0.086 174.905 174.900 0.151 0.000 1.002 73 G CA -0.119 45.049 45.100 0.113 0.000 0.702 73 G HN 0.531 nan 8.290 nan 0.000 0.515 74 R N -0.521 120.060 120.500 0.136 0.000 2.744 74 R HA 0.715 5.055 4.340 -0.000 0.000 0.279 74 R C -0.779 175.531 176.300 0.015 0.000 0.977 74 R CA -0.397 55.766 56.100 0.105 0.000 0.906 74 R CB 1.880 32.217 30.300 0.061 0.000 1.197 74 R HN 0.185 nan 8.270 nan 0.000 0.463 75 T N 0.796 115.365 114.554 0.024 0.000 2.888 75 T HA 0.560 4.909 4.350 -0.000 0.000 0.284 75 T C -1.567 173.178 174.700 0.076 0.000 1.017 75 T CA -0.505 61.526 62.100 -0.115 0.000 1.022 75 T CB 0.992 69.794 68.868 -0.110 0.000 1.013 75 T HN 0.535 nan 8.240 nan 0.000 0.465 76 W N 3.806 125.033 121.300 -0.122 0.000 2.785 76 W HA 0.691 5.351 4.660 -0.000 0.000 0.333 76 W C -1.493 174.993 176.519 -0.055 0.000 1.062 76 W CA -0.742 56.563 57.345 -0.065 0.000 1.233 76 W CB 1.166 30.588 29.460 -0.063 0.000 1.413 76 W HN 0.559 nan 8.180 nan 0.000 0.489 77 K N 4.508 124.329 120.400 -0.966 0.000 2.471 77 K HA 0.216 4.536 4.320 -0.000 0.000 0.252 77 K C -1.069 174.781 176.600 -1.250 0.000 0.938 77 K CA -0.965 54.775 56.287 -0.912 0.000 0.796 77 K CB 2.433 34.672 32.500 -0.436 0.000 1.161 77 K HN 0.518 nan 8.250 nan 0.000 0.425 78 Q N 3.170 122.283 119.800 -1.145 0.000 2.256 78 Q HA 0.320 4.659 4.340 -0.000 0.000 0.257 78 Q C -1.353 174.440 176.000 -0.344 0.000 0.936 78 Q CA -0.565 54.866 55.803 -0.621 0.000 0.903 78 Q CB 1.067 29.624 28.738 -0.302 0.000 1.263 78 Q HN 0.448 nan 8.270 nan 0.000 0.440 79 K N 2.116 122.419 120.400 -0.162 0.000 2.482 79 K HA 0.557 4.876 4.320 -0.000 0.000 0.251 79 K C -1.586 175.032 176.600 0.030 0.000 0.936 79 K CA -0.693 55.530 56.287 -0.107 0.000 0.791 79 K CB 2.521 34.902 32.500 -0.200 0.000 1.213 79 K HN 0.303 nan 8.250 nan 0.000 0.428 80 V N 1.744 121.758 119.914 0.167 0.000 2.483 80 V HA 0.581 4.701 4.120 -0.000 0.000 0.297 80 V C -0.536 175.522 176.094 -0.060 0.000 1.027 80 V CA -1.010 61.321 62.300 0.052 0.000 0.855 80 V CB 1.635 33.546 31.823 0.147 0.000 0.995 80 V HN 0.928 nan 8.190 nan 0.000 0.424 81 A N 4.448 127.066 122.820 -0.337 0.000 2.328 81 A HA 0.745 5.064 4.320 -0.000 0.000 0.284 81 A C -1.150 176.226 177.584 -0.347 0.000 1.160 81 A CA -0.121 51.637 52.037 -0.465 0.000 0.818 81 A CB 0.128 18.476 19.000 -1.087 0.000 1.087 81 A HN 0.753 nan 8.150 nan 0.000 0.504 82 Y N 1.399 121.744 120.300 0.075 0.000 2.388 82 Y HA 0.499 5.048 4.550 -0.000 0.000 0.328 82 Y C 0.928 176.951 175.900 0.205 0.000 0.963 82 Y CA -0.134 58.035 58.100 0.115 0.000 1.240 82 Y CB 1.971 40.497 38.460 0.109 0.000 1.118 82 Y HN 0.803 nan 8.280 nan 0.000 0.484 83 G N 3.122 112.072 108.800 0.250 0.000 2.379 83 G HA2 0.545 4.505 3.960 -0.000 0.000 0.327 83 G HA3 0.545 4.505 3.960 -0.000 0.000 0.327 83 G C -0.916 174.091 174.900 0.178 0.000 1.145 83 G CA -0.974 44.273 45.100 0.245 0.000 0.905 83 G HN 0.547 nan 8.290 nan 0.000 0.466 84 R N 0.912 121.508 120.500 0.160 0.000 2.298 84 R HA 0.341 4.681 4.340 -0.000 0.000 0.310 84 R C 0.126 176.480 176.300 0.090 0.000 1.068 84 R CA -0.076 56.093 56.100 0.116 0.000 0.957 84 R CB 0.550 30.911 30.300 0.101 0.000 1.003 84 R HN 0.762 nan 8.270 nan 0.000 0.454 85 E N 3.878 124.122 120.200 0.073 0.000 2.331 85 E HA 0.254 4.604 4.350 -0.000 0.000 0.275 85 E C -1.211 175.416 176.600 0.045 0.000 0.895 85 E CA -1.018 55.415 56.400 0.056 0.000 0.753 85 E CB 1.767 31.498 29.700 0.051 0.000 1.216 85 E HN 0.350 nan 8.360 nan 0.000 0.434 86 R N 1.736 122.258 120.500 0.037 0.000 2.340 86 R HA 0.278 4.618 4.340 -0.000 0.000 0.300 86 R C -0.579 175.736 176.300 0.026 0.000 1.069 86 R CA 0.279 56.397 56.100 0.030 0.000 0.984 86 R CB 1.480 31.795 30.300 0.026 0.000 1.003 86 R HN 0.702 nan 8.270 nan 0.000 0.459 87 T N 1.120 115.688 114.554 0.024 0.000 2.724 87 T HA 0.433 4.783 4.350 -0.000 0.000 0.274 87 T C 0.993 175.702 174.700 0.016 0.000 0.984 87 T CA 0.156 62.268 62.100 0.020 0.000 1.024 87 T CB 1.393 70.273 68.868 0.020 0.000 1.320 87 T HN 0.620 nan 8.240 nan 0.000 0.555 88 A N 0.594 123.422 122.820 0.014 0.000 2.019 88 A HA 0.051 4.371 4.320 -0.000 0.000 0.219 88 A C 1.821 179.412 177.584 0.012 0.000 1.164 88 A CA 1.361 53.405 52.037 0.012 0.000 0.644 88 A CB -0.629 18.377 19.000 0.010 0.000 0.805 88 A HN 0.551 nan 8.150 nan 0.000 0.449 89 L N -1.773 119.458 121.223 0.013 0.000 2.492 89 L HA 0.269 4.609 4.340 -0.000 0.000 0.223 89 L C 1.432 178.311 176.870 0.015 0.000 1.132 89 L CA 1.248 56.096 54.840 0.013 0.000 0.850 89 L CB -2.091 39.977 42.059 0.014 0.000 0.966 89 L HN 0.636 nan 8.230 nan 0.000 0.454 90 G N -0.211 108.599 108.800 0.017 0.000 2.384 90 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.204 90 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.204 90 G C -0.511 174.404 174.900 0.024 0.000 1.237 90 G CA -0.635 44.477 45.100 0.019 0.000 1.060 90 G HN 0.114 nan 8.290 nan 0.000 0.514 91 E N 0.445 120.661 120.200 0.027 0.000 2.413 91 E HA 0.526 4.876 4.350 -0.000 0.000 0.263 91 E C 0.255 176.878 176.600 0.039 0.000 1.015 91 E CA 0.638 57.059 56.400 0.035 0.000 0.916 91 E CB 0.674 30.396 29.700 0.036 0.000 0.947 91 E HN 0.691 nan 8.360 nan 0.000 0.440 92 Q N 3.310 123.139 119.800 0.048 0.000 2.352 92 Q HA 0.282 4.621 4.340 -0.000 0.000 0.270 92 Q C -1.478 174.568 176.000 0.076 0.000 1.006 92 Q CA -0.609 55.226 55.803 0.054 0.000 0.880 92 Q CB 0.818 29.582 28.738 0.043 0.000 1.392 92 Q HN 0.514 nan 8.270 nan 0.000 0.401 93 L N 2.342 123.623 121.223 0.097 0.000 2.331 93 L HA 0.411 4.750 4.340 -0.000 0.000 0.278 93 L C -0.164 176.779 176.870 0.122 0.000 1.106 93 L CA -0.633 54.297 54.840 0.149 0.000 0.824 93 L CB 1.072 43.267 42.059 0.227 0.000 1.142 93 L HN 0.645 nan 8.230 nan 0.000 0.443 94 C N 5.119 124.476 119.300 0.094 0.000 2.264 94 C HA 0.310 4.769 4.460 -0.000 0.000 0.324 94 C C 0.314 175.255 174.990 -0.081 0.000 1.267 94 C CA -0.627 58.402 59.018 0.018 0.000 1.618 94 C CB 0.385 28.133 27.740 0.014 0.000 2.278 94 C HN 0.833 nan 8.230 nan 0.000 0.499 95 E N 5.731 125.816 120.200 -0.192 0.000 2.249 95 E HA 0.556 4.906 4.350 -0.000 0.000 0.280 95 E C -0.977 175.421 176.600 -0.337 0.000 1.016 95 E CA -0.294 55.800 56.400 -0.510 0.000 0.830 95 E CB 0.994 30.318 29.700 -0.626 0.000 1.081 95 E HN 0.875 nan 8.360 nan 0.000 0.395 96 R N 2.572 122.845 120.500 -0.379 0.000 2.512 96 R HA 0.451 4.791 4.340 -0.000 0.000 0.291 96 R C -2.697 173.452 176.300 -0.251 0.000 1.097 96 R CA -1.727 54.222 56.100 -0.252 0.000 0.940 96 R CB 1.268 31.451 30.300 -0.195 0.000 1.198 96 R HN 0.292 nan 8.270 nan 0.000 0.429 97 P HA 0.058 nan 4.420 nan 0.000 0.269 97 P C -0.695 176.538 177.300 -0.113 0.000 1.209 97 P CA -0.121 62.909 63.100 -0.115 0.000 0.776 97 P CB 0.997 32.658 31.700 -0.065 0.000 0.876 98 L N 1.188 122.350 121.223 -0.102 0.000 2.286 98 L HA 0.427 4.767 4.340 -0.000 0.000 0.265 98 L C 0.438 177.271 176.870 -0.063 0.000 1.012 98 L CA -1.221 53.562 54.840 -0.095 0.000 0.818 98 L CB 0.769 42.752 42.059 -0.126 0.000 1.337 98 L HN 0.175 nan 8.230 nan 0.000 0.438 99 D N 1.009 121.381 120.400 -0.047 0.000 2.488 99 D HA 0.029 4.669 4.640 -0.000 0.000 0.238 99 D C -0.540 175.721 176.300 -0.065 0.000 1.138 99 D CA 0.214 54.196 54.000 -0.031 0.000 0.873 99 D CB 0.410 41.201 40.800 -0.016 0.000 1.183 99 D HN 0.288 nan 8.370 nan 0.000 0.458 100 D N 1.384 121.756 120.400 -0.047 0.000 2.378 100 D HA 0.108 4.748 4.640 -0.000 0.000 0.238 100 D C 0.362 176.588 176.300 -0.124 0.000 1.180 100 D CA 0.447 54.363 54.000 -0.141 0.000 0.895 100 D CB 0.637 41.467 40.800 0.050 0.000 1.192 100 D HN 0.359 nan 8.370 nan 0.000 0.438 101 E N -0.522 119.534 120.200 -0.240 0.000 2.314 101 E HA 0.463 4.813 4.350 -0.000 0.000 0.272 101 E C -1.445 175.102 176.600 -0.088 0.000 0.884 101 E CA -0.668 55.660 56.400 -0.120 0.000 0.753 101 E CB 1.876 31.505 29.700 -0.118 0.000 1.213 101 E HN 0.251 nan 8.360 nan 0.000 0.432 102 T N 1.428 115.993 114.554 0.020 0.000 2.906 102 T HA 0.867 5.216 4.350 -0.000 0.000 0.295 102 T C -0.699 174.040 174.700 0.064 0.000 1.061 102 T CA 0.057 62.200 62.100 0.072 0.000 1.000 102 T CB 1.514 70.463 68.868 0.134 0.000 1.103 102 T HN 0.647 nan 8.240 nan 0.000 0.486 103 G N 2.500 111.351 108.800 0.084 0.000 2.548 103 G HA2 0.622 4.582 3.960 -0.000 0.000 0.301 103 G HA3 0.622 4.582 3.960 -0.000 0.000 0.301 103 G C -3.332 171.641 174.900 0.121 0.000 1.349 103 G CA -0.940 44.215 45.100 0.091 0.000 0.792 103 G HN 0.605 nan 8.290 nan 0.000 0.481 104 P HA 0.403 nan 4.420 nan 0.000 0.269 104 P C -1.178 176.250 177.300 0.214 0.000 1.209 104 P CA 0.079 63.256 63.100 0.128 0.000 0.776 104 P CB 0.482 32.230 31.700 0.080 0.000 0.876 105 F N 1.899 121.847 119.950 -0.003 0.000 2.959 105 F HA 0.503 5.030 4.527 -0.000 0.000 0.379 105 F C 0.916 176.686 175.800 -0.050 0.000 1.215 105 F CA -0.605 57.372 58.000 -0.037 0.000 1.190 105 F CB 0.400 39.367 39.000 -0.055 0.000 1.574 105 F HN 0.353 nan 8.300 nan 0.000 0.575 106 A N 3.070 125.712 122.820 -0.297 0.000 1.908 106 A HA -0.040 4.280 4.320 -0.000 0.000 0.218 106 A C 0.816 178.219 177.584 -0.302 0.000 1.181 106 A CA 1.904 53.803 52.037 -0.231 0.000 0.627 106 A CB -0.258 18.633 19.000 -0.182 0.000 0.818 106 A HN 0.674 nan 8.150 nan 0.000 0.445 107 E N -1.476 118.357 120.200 -0.611 0.000 2.407 107 E HA 0.479 4.828 4.350 -0.000 0.000 0.279 107 E C -1.364 174.828 176.600 -0.679 0.000 1.012 107 E CA -0.911 55.229 56.400 -0.433 0.000 0.800 107 E CB 0.297 29.856 29.700 -0.236 0.000 1.276 107 E HN 0.159 nan 8.360 nan 0.000 0.452 108 L N 1.718 122.849 121.223 -0.153 0.000 2.483 108 L HA 0.101 4.441 4.340 -0.000 0.000 0.276 108 L C 1.184 178.073 176.870 0.032 0.000 1.213 108 L CA -0.393 54.487 54.840 0.067 0.000 0.843 108 L CB -0.091 42.190 42.059 0.370 0.000 1.107 108 L HN 0.588 nan 8.230 nan 0.000 0.487 109 F N 1.395 121.602 119.950 0.428 0.000 2.250 109 F HA -0.118 4.409 4.527 -0.000 0.000 0.301 109 F C 0.837 176.825 175.800 0.314 0.000 1.077 109 F CA 0.812 59.016 58.000 0.341 0.000 1.348 109 F CB -0.135 39.105 39.000 0.399 0.000 1.040 109 F HN 0.200 nan 8.300 nan 0.000 0.509 110 L N 0.802 122.355 121.223 0.550 0.000 2.489 110 L HA 0.497 4.837 4.340 -0.000 0.000 0.257 110 L C -2.781 174.276 176.870 0.312 0.000 1.215 110 L CA -2.731 52.295 54.840 0.311 0.000 0.915 110 L CB 0.374 42.527 42.059 0.157 0.000 1.146 110 L HN -0.295 nan 8.230 nan 0.000 0.494 111 P HA 0.164 nan 4.420 nan 0.000 0.268 111 P C 0.647 177.763 177.300 -0.307 0.000 1.208 111 P CA -0.007 63.105 63.100 0.019 0.000 0.777 111 P CB 0.693 32.360 31.700 -0.054 0.000 0.875 112 R N 1.986 122.013 120.500 -0.788 0.000 2.105 112 R HA -0.168 4.172 4.340 -0.000 0.000 0.239 112 R C 0.652 176.668 176.300 -0.473 0.000 1.135 112 R CA 1.989 57.494 56.100 -0.992 0.000 0.967 112 R CB -0.295 29.368 30.300 -1.062 0.000 0.861 112 R HN 0.575 nan 8.270 nan 0.000 0.442 113 D N -0.142 120.048 120.400 -0.351 0.000 2.424 113 D HA -0.047 4.593 4.640 -0.000 0.000 0.220 113 D C 1.600 177.725 176.300 -0.291 0.000 1.150 113 D CA 0.251 54.080 54.000 -0.285 0.000 0.831 113 D CB -0.038 40.630 40.800 -0.219 0.000 0.981 113 D HN 0.155 nan 8.370 nan 0.000 0.500 114 V N -0.651 119.077 119.914 -0.310 0.000 2.277 114 V HA -0.358 3.762 4.120 -0.000 0.000 0.253 114 V C 2.371 178.160 176.094 -0.510 0.000 1.067 114 V CA 1.486 63.559 62.300 -0.380 0.000 1.047 114 V CB -1.206 30.377 31.823 -0.400 0.000 0.649 114 V HN 0.251 nan 8.190 nan 0.000 0.447 115 L N -0.736 120.192 121.223 -0.493 0.000 2.141 115 L HA -0.077 4.263 4.340 -0.000 0.000 0.209 115 L C 3.035 179.688 176.870 -0.363 0.000 1.094 115 L CA 1.796 56.347 54.840 -0.483 0.000 0.763 115 L CB -0.571 41.141 42.059 -0.579 0.000 0.908 115 L HN 0.269 nan 8.230 nan 0.000 0.437 116 R N -0.184 120.122 120.500 -0.323 0.000 2.055 116 R HA -0.077 4.263 4.340 -0.000 0.000 0.226 116 R C 2.444 178.639 176.300 -0.176 0.000 1.135 116 R CA 0.899 56.860 56.100 -0.231 0.000 0.959 116 R CB -0.319 29.854 30.300 -0.211 0.000 0.854 116 R HN 0.213 nan 8.270 nan 0.000 0.431 117 R N 1.246 121.634 120.500 -0.186 0.000 2.105 117 R HA -0.096 4.244 4.340 -0.000 0.000 0.239 117 R C 1.159 177.388 176.300 -0.120 0.000 1.135 117 R CA 1.358 57.373 56.100 -0.140 0.000 0.967 117 R CB -0.088 30.127 30.300 -0.142 0.000 0.861 117 R HN 0.201 nan 8.270 nan 0.000 0.442 118 L N 0.857 121.980 121.223 -0.166 0.000 2.791 118 L HA 0.299 4.639 4.340 -0.000 0.000 0.239 118 L C 0.456 177.305 176.870 -0.035 0.000 1.203 118 L CA 0.025 54.808 54.840 -0.096 0.000 1.002 118 L CB 0.646 42.630 42.059 -0.125 0.000 1.295 118 L HN 0.418 nan 8.230 nan 0.000 0.504 119 G N 1.603 110.370 108.800 -0.055 0.000 2.357 119 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.282 119 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.282 119 G C 0.494 175.433 174.900 0.064 0.000 0.910 119 G CA 0.365 45.462 45.100 -0.006 0.000 1.267 119 G HN 0.551 nan 8.290 nan 0.000 0.476 120 A N 0.750 123.607 122.820 0.062 0.000 2.425 120 A HA 0.665 4.984 4.320 -0.000 0.000 0.249 120 A C 0.855 178.658 177.584 0.365 0.000 1.084 120 A CA 0.079 52.259 52.037 0.238 0.000 0.781 120 A CB 0.432 19.581 19.000 0.248 0.000 1.019 120 A HN 0.769 nan 8.150 nan 0.000 0.490 121 R N 0.851 121.551 120.500 0.334 0.000 2.407 121 R HA 0.211 4.551 4.340 -0.000 0.000 0.303 121 R C -0.266 176.133 176.300 0.165 0.000 0.981 121 R CA -0.564 55.700 56.100 0.274 0.000 0.905 121 R CB 0.583 30.958 30.300 0.126 0.000 1.099 121 R HN 0.954 nan 8.270 nan 0.000 0.459 122 H N 5.471 124.426 119.070 -0.191 0.000 2.955 122 H HA 0.044 4.600 4.556 -0.000 0.000 0.290 122 H C 0.529 175.622 175.328 -0.391 0.000 1.047 122 H CA 0.290 55.877 56.048 -0.770 0.000 1.484 122 H CB 0.692 29.876 29.762 -0.964 0.000 1.501 122 H HN 0.567 nan 8.280 nan 0.000 0.521 123 I N 2.441 122.589 120.570 -0.704 0.000 3.891 123 I HA 0.396 4.566 4.170 -0.000 0.000 0.331 123 I C 0.924 176.764 176.117 -0.463 0.000 1.406 123 I CA 0.318 61.361 61.300 -0.429 0.000 1.139 123 I CB 0.380 38.223 38.000 -0.262 0.000 1.056 123 I HN 0.786 nan 8.210 nan 0.000 0.399 124 G N 0.925 109.226 108.800 -0.831 0.000 2.466 124 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.316 124 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.316 124 G C -0.777 173.914 174.900 -0.349 0.000 1.270 124 G CA -0.931 43.898 45.100 -0.450 0.000 0.982 124 G HN 0.404 nan 8.290 nan 0.000 0.506 125 R N -0.092 120.347 120.500 -0.101 0.000 2.750 125 R HA 0.779 5.119 4.340 -0.000 0.000 0.281 125 R C 0.263 176.563 176.300 -0.000 0.000 0.972 125 R CA -0.775 55.317 56.100 -0.012 0.000 0.912 125 R CB 2.136 32.456 30.300 0.032 0.000 1.187 125 R HN 0.950 nan 8.270 nan 0.000 0.464 126 R N -0.759 119.744 120.500 0.006 0.000 2.781 126 R HA 0.468 4.808 4.340 -0.000 0.000 0.269 126 R C -1.359 174.903 176.300 -0.063 0.000 1.025 126 R CA -0.968 55.105 56.100 -0.045 0.000 0.914 126 R CB 0.787 31.032 30.300 -0.092 0.000 1.236 126 R HN 0.175 nan 8.270 nan 0.000 0.465 127 V N 1.862 121.733 119.914 -0.072 0.000 2.408 127 V HA 0.322 4.442 4.120 -0.000 0.000 0.267 127 V C -0.435 175.593 176.094 -0.111 0.000 1.047 127 V CA -0.429 61.831 62.300 -0.066 0.000 0.937 127 V CB 1.113 32.910 31.823 -0.044 0.000 0.999 127 V HN 0.477 nan 8.190 nan 0.000 0.472 128 V N 6.242 126.091 119.914 -0.107 0.000 2.487 128 V HA 0.415 4.535 4.120 -0.000 0.000 0.298 128 V C 0.415 176.478 176.094 -0.051 0.000 1.028 128 V CA -0.794 61.431 62.300 -0.126 0.000 0.860 128 V CB 1.513 33.224 31.823 -0.186 0.000 0.991 128 V HN 0.841 nan 8.190 nan 0.000 0.427 129 L N 5.060 126.258 121.223 -0.041 0.000 3.678 129 L HA -0.279 4.061 4.340 -0.000 0.000 0.425 129 L C 1.496 178.361 176.870 -0.008 0.000 1.240 129 L CA 0.853 55.684 54.840 -0.014 0.000 0.876 129 L CB -1.416 40.648 42.059 0.008 0.000 1.766 129 L HN 1.202 nan 8.230 nan 0.000 0.917 130 G N -1.649 107.141 108.800 -0.017 0.000 2.212 130 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.266 130 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.266 130 G C 0.412 175.309 174.900 -0.004 0.000 0.978 130 G CA 0.524 45.618 45.100 -0.010 0.000 0.632 130 G HN 0.312 nan 8.290 nan 0.000 0.537 131 R N 0.610 121.109 120.500 -0.001 0.000 2.532 131 R HA 0.501 4.841 4.340 -0.000 0.000 0.295 131 R C -0.088 176.216 176.300 0.007 0.000 0.968 131 R CA -0.949 55.156 56.100 0.009 0.000 0.916 131 R CB 1.417 31.730 30.300 0.021 0.000 1.124 131 R HN 0.351 nan 8.270 nan 0.000 0.463 132 E N 1.545 121.754 120.200 0.015 0.000 2.351 132 E HA 0.246 4.595 4.350 -0.000 0.000 0.266 132 E C -1.105 175.522 176.600 0.045 0.000 1.031 132 E CA 0.077 56.489 56.400 0.021 0.000 0.911 132 E CB 0.619 30.334 29.700 0.024 0.000 0.986 132 E HN 0.605 nan 8.360 nan 0.000 0.446 133 A N 4.688 127.542 122.820 0.056 0.000 2.374 133 A HA 0.465 4.785 4.320 -0.000 0.000 0.317 133 A C -0.979 176.700 177.584 0.158 0.000 1.094 133 A CA -0.936 51.172 52.037 0.119 0.000 0.765 133 A CB 1.101 20.180 19.000 0.132 0.000 1.268 133 A HN 0.642 nan 8.150 nan 0.000 0.438 134 D N 1.280 121.794 120.400 0.191 0.000 2.277 134 D HA 0.463 5.103 4.640 -0.000 0.000 0.249 134 D C 0.359 176.664 176.300 0.009 0.000 1.134 134 D CA 0.610 54.687 54.000 0.128 0.000 0.863 134 D CB 1.614 42.574 40.800 0.266 0.000 1.143 134 D HN 0.656 nan 8.370 nan 0.000 0.458 135 G N 2.020 110.637 108.800 -0.306 0.000 2.327 135 G HA2 0.354 4.313 3.960 -0.000 0.000 0.302 135 G HA3 0.354 4.313 3.960 -0.000 0.000 0.302 135 G C -0.981 173.505 174.900 -0.689 0.000 1.113 135 G CA -0.685 44.091 45.100 -0.540 0.000 0.921 135 G HN 0.401 nan 8.290 nan 0.000 0.425 136 W N 2.321 123.449 121.300 -0.286 0.000 2.336 136 W HA 0.493 5.153 4.660 -0.000 0.000 0.315 136 W C 0.505 176.988 176.519 -0.061 0.000 1.016 136 W CA -0.992 56.293 57.345 -0.100 0.000 1.318 136 W CB 1.576 31.030 29.460 -0.010 0.000 1.247 136 W HN 0.395 nan 8.180 nan 0.000 0.414 137 R N 3.884 124.462 120.500 0.131 0.000 2.346 137 R HA 0.542 4.882 4.340 -0.000 0.000 0.311 137 R C -1.028 175.386 176.300 0.191 0.000 0.983 137 R CA -0.422 55.700 56.100 0.036 0.000 0.880 137 R CB 0.890 31.143 30.300 -0.077 0.000 1.100 137 R HN 0.525 nan 8.270 nan 0.000 0.453 138 Y N 0.181 120.493 120.300 0.020 0.000 2.677 138 Y HA 0.465 5.015 4.550 -0.000 0.000 0.334 138 Y C -1.408 174.498 175.900 0.009 0.000 1.154 138 Y CA -1.404 56.710 58.100 0.023 0.000 1.070 138 Y CB 1.147 39.621 38.460 0.022 0.000 1.294 138 Y HN 0.443 nan 8.280 nan 0.000 0.475 139 Q N 1.235 121.114 119.800 0.131 0.000 2.322 139 Q HA 0.465 4.804 4.340 -0.000 0.000 0.265 139 Q C -1.260 174.829 176.000 0.148 0.000 0.985 139 Q CA -0.662 55.167 55.803 0.044 0.000 0.849 139 Q CB 1.306 30.069 28.738 0.042 0.000 1.274 139 Q HN 0.687 nan 8.270 nan 0.000 0.449 140 R N 5.551 126.102 120.500 0.086 0.000 2.291 140 R HA 0.140 4.480 4.340 -0.000 0.000 0.333 140 R C -1.851 174.489 176.300 0.067 0.000 1.082 140 R CA -1.461 54.708 56.100 0.116 0.000 0.948 140 R CB 0.329 30.686 30.300 0.096 0.000 1.009 140 R HN 0.553 nan 8.270 nan 0.000 0.460 141 P HA -0.107 nan 4.420 nan 0.000 0.229 141 P C 0.920 178.238 177.300 0.030 0.000 1.150 141 P CA 0.937 64.063 63.100 0.042 0.000 0.765 141 P CB 0.374 32.096 31.700 0.036 0.000 0.783 142 G N -2.074 106.745 108.800 0.032 0.000 2.848 142 G HA2 0.085 4.045 3.960 -0.000 0.000 0.213 142 G HA3 0.085 4.045 3.960 -0.000 0.000 0.213 142 G C 0.607 175.523 174.900 0.027 0.000 1.101 142 G CA 0.024 45.139 45.100 0.026 0.000 0.778 142 G HN 0.227 nan 8.290 nan 0.000 0.536 143 K N -0.649 119.768 120.400 0.029 0.000 1.995 143 K HA 0.595 4.915 4.320 -0.000 0.000 0.244 143 K C 0.410 177.019 176.600 0.014 0.000 1.045 143 K CA -0.690 55.613 56.287 0.027 0.000 0.905 143 K CB 0.397 32.919 32.500 0.037 0.000 1.543 143 K HN 0.036 nan 8.250 nan 0.000 0.609 144 G N 1.233 110.037 108.800 0.006 0.000 2.525 144 G HA2 0.362 4.322 3.960 -0.000 0.000 0.287 144 G HA3 0.362 4.322 3.960 -0.000 0.000 0.287 144 G C -2.456 172.414 174.900 -0.050 0.000 1.350 144 G CA -1.084 44.008 45.100 -0.014 0.000 1.039 144 G HN 0.235 nan 8.290 nan 0.000 0.513 145 P HA 0.290 nan 4.420 nan 0.000 0.272 145 P C -0.683 176.477 177.300 -0.233 0.000 1.240 145 P CA -0.143 62.870 63.100 -0.145 0.000 0.791 145 P CB 1.392 33.027 31.700 -0.108 0.000 0.978 146 S N -0.945 114.491 115.700 -0.440 0.000 2.564 146 S HA 0.596 5.065 4.470 -0.000 0.000 0.274 146 S C -0.792 173.474 174.600 -0.558 0.000 1.124 146 S CA -0.481 57.392 58.200 -0.545 0.000 0.869 146 S CB 1.808 64.502 63.200 -0.843 0.000 1.105 146 S HN 0.688 nan 8.310 nan 0.000 0.472 147 T N 1.412 115.773 114.554 -0.322 0.000 2.886 147 T HA 0.684 5.034 4.350 -0.000 0.000 0.292 147 T C -1.774 172.839 174.700 -0.146 0.000 1.012 147 T CA -0.579 61.367 62.100 -0.257 0.000 0.982 147 T CB 1.034 69.704 68.868 -0.331 0.000 1.018 147 T HN 0.381 nan 8.240 nan 0.000 0.451 148 L N 5.482 126.681 121.223 -0.041 0.000 2.325 148 L HA 0.607 4.946 4.340 -0.000 0.000 0.281 148 L C -1.675 175.162 176.870 -0.055 0.000 1.004 148 L CA -0.701 54.173 54.840 0.057 0.000 0.823 148 L CB 0.851 43.022 42.059 0.187 0.000 1.236 148 L HN 0.740 nan 8.230 nan 0.000 0.415 149 Y N 5.633 126.008 120.300 0.125 0.000 2.341 149 Y HA 0.532 5.082 4.550 -0.000 0.000 0.340 149 Y C -0.152 175.809 175.900 0.102 0.000 0.997 149 Y CA -0.313 57.850 58.100 0.104 0.000 1.149 149 Y CB 1.079 39.568 38.460 0.048 0.000 1.171 149 Y HN 0.418 nan 8.280 nan 0.000 0.494 150 L N 3.057 124.439 121.223 0.265 0.000 2.331 150 L HA 0.307 4.647 4.340 -0.000 0.000 0.275 150 L C 0.010 176.966 176.870 0.144 0.000 1.022 150 L CA -1.104 53.829 54.840 0.154 0.000 0.812 150 L CB 1.272 43.419 42.059 0.147 0.000 1.257 150 L HN 0.573 nan 8.230 nan 0.000 0.435 151 D N 1.730 122.173 120.400 0.072 0.000 2.426 151 D HA 0.009 4.649 4.640 -0.000 0.000 0.261 151 D C 0.871 177.217 176.300 0.077 0.000 1.245 151 D CA 0.247 54.284 54.000 0.062 0.000 0.917 151 D CB 1.630 42.447 40.800 0.028 0.000 1.123 151 D HN 0.684 nan 8.370 nan 0.000 0.508 152 A N 4.210 127.086 122.820 0.092 0.000 1.978 152 A HA -0.137 4.183 4.320 -0.000 0.000 0.220 152 A C 2.044 179.669 177.584 0.069 0.000 1.170 152 A CA 1.987 54.084 52.037 0.100 0.000 0.636 152 A CB -0.187 18.867 19.000 0.090 0.000 0.810 152 A HN 0.656 nan 8.150 nan 0.000 0.448 153 A N -0.515 122.334 122.820 0.049 0.000 1.911 153 A HA 0.100 4.419 4.320 -0.000 0.000 0.212 153 A C 2.395 179.996 177.584 0.027 0.000 1.189 153 A CA 1.865 53.922 52.037 0.034 0.000 0.639 153 A CB -0.527 18.490 19.000 0.028 0.000 0.839 153 A HN 0.960 nan 8.150 nan 0.000 0.449 154 S N -2.713 113.001 115.700 0.023 0.000 2.497 154 S HA 0.402 4.872 4.470 -0.000 0.000 0.218 154 S C 1.467 176.064 174.600 -0.005 0.000 1.023 154 S CA 1.192 59.399 58.200 0.011 0.000 0.913 154 S CB 0.151 63.358 63.200 0.011 0.000 0.800 154 S HN 1.898 nan 8.310 nan 0.000 0.505 155 G N 1.779 110.576 108.800 -0.005 0.000 2.159 155 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.256 155 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.256 155 G C 0.212 175.048 174.900 -0.107 0.000 0.977 155 G CA 0.432 45.511 45.100 -0.035 0.000 0.652 155 G HN 1.244 nan 8.290 nan 0.000 0.531 156 T N -0.380 114.106 114.554 -0.114 0.000 2.909 156 T HA 0.623 4.973 4.350 -0.000 0.000 0.289 156 T C -2.302 172.234 174.700 -0.274 0.000 1.005 156 T CA -1.640 60.317 62.100 -0.238 0.000 1.084 156 T CB 2.280 71.052 68.868 -0.159 0.000 0.975 156 T HN 0.075 nan 8.240 nan 0.000 0.509 157 P HA 0.180 nan 4.420 nan 0.000 0.268 157 P C -0.064 177.198 177.300 -0.063 0.000 1.204 157 P CA -0.452 62.399 63.100 -0.415 0.000 0.768 157 P CB 0.571 31.658 31.700 -1.023 0.000 0.842 158 L N 2.120 123.440 121.223 0.161 0.000 2.600 158 L HA 0.344 4.684 4.340 -0.000 0.000 0.213 158 L C 0.851 177.872 176.870 0.253 0.000 1.045 158 L CA 1.146 56.115 54.840 0.215 0.000 0.863 158 L CB -0.390 41.748 42.059 0.131 0.000 1.189 158 L HN 0.410 nan 8.230 nan 0.000 0.484 159 R N 0.043 120.711 120.500 0.279 0.000 2.515 159 R HA 0.399 4.739 4.340 -0.000 0.000 0.278 159 R C -1.472 174.971 176.300 0.239 0.000 1.107 159 R CA -0.342 55.855 56.100 0.162 0.000 0.945 159 R CB 1.404 31.772 30.300 0.114 0.000 1.219 159 R HN 0.027 nan 8.270 nan 0.000 0.434 160 M N 5.644 125.316 119.600 0.120 0.000 2.088 160 M HA 0.369 4.848 4.480 -0.000 0.000 0.346 160 M C -1.526 174.754 176.300 -0.034 0.000 1.111 160 M CA -0.642 54.727 55.300 0.116 0.000 1.017 160 M CB 1.449 34.176 32.600 0.213 0.000 1.568 160 M HN 0.360 nan 8.290 nan 0.000 0.445 161 V N 4.577 124.478 119.914 -0.022 0.000 2.347 161 V HA 0.418 4.538 4.120 -0.000 0.000 0.280 161 V C -0.237 175.790 176.094 -0.111 0.000 1.021 161 V CA -0.551 61.697 62.300 -0.088 0.000 0.847 161 V CB 1.395 33.202 31.823 -0.027 0.000 0.990 161 V HN 0.863 nan 8.190 nan 0.000 0.444 162 T N 4.135 118.609 114.554 -0.133 0.000 2.770 162 T HA 0.724 5.074 4.350 -0.000 0.000 0.297 162 T C 0.421 175.075 174.700 -0.077 0.000 0.997 162 T CA 0.328 62.365 62.100 -0.104 0.000 0.949 162 T CB 0.920 69.737 68.868 -0.085 0.000 0.941 162 T HN 1.452 nan 8.240 nan 0.000 0.457 163 G N 2.956 111.714 108.800 -0.071 0.000 2.592 163 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.684 163 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.684 163 G C -1.345 173.529 174.900 -0.044 0.000 1.291 163 G CA -1.016 44.063 45.100 -0.035 0.000 0.891 163 G HN 0.685 nan 8.290 nan 0.000 0.544 164 D N -0.201 120.187 120.400 -0.019 0.000 2.313 164 D HA 0.369 5.009 4.640 -0.000 0.000 0.239 164 D C 1.374 177.676 176.300 0.005 0.000 1.142 164 D CA -0.211 53.779 54.000 -0.016 0.000 0.847 164 D CB 1.278 42.071 40.800 -0.011 0.000 1.082 164 D HN 0.514 nan 8.370 nan 0.000 0.480 165 E N 2.546 122.748 120.200 0.003 0.000 2.219 165 E HA -0.229 4.121 4.350 -0.000 0.000 0.198 165 E C 1.285 177.903 176.600 0.030 0.000 0.998 165 E CA 1.039 57.450 56.400 0.020 0.000 0.818 165 E CB 0.180 29.895 29.700 0.025 0.000 0.741 165 E HN 0.577 nan 8.360 nan 0.000 0.477 166 A N -0.110 122.722 122.820 0.021 0.000 2.208 166 A HA -0.015 4.305 4.320 -0.000 0.000 0.209 166 A C 1.930 179.527 177.584 0.021 0.000 1.161 166 A CA 1.070 53.119 52.037 0.020 0.000 0.782 166 A CB 0.085 19.091 19.000 0.011 0.000 0.816 166 A HN 0.339 nan 8.150 nan 0.000 0.477 167 S N -1.553 114.161 115.700 0.024 0.000 3.142 167 S HA 0.495 4.965 4.470 -0.000 0.000 0.223 167 S C 0.454 175.078 174.600 0.041 0.000 0.939 167 S CA 0.210 58.425 58.200 0.025 0.000 0.826 167 S CB 0.092 63.303 63.200 0.017 0.000 0.823 167 S HN 0.350 nan 8.310 nan 0.000 0.612 168 R N 0.893 121.426 120.500 0.054 0.000 2.572 168 R HA 0.734 5.074 4.340 -0.000 0.000 0.273 168 R C -1.925 174.446 176.300 0.118 0.000 1.168 168 R CA 0.461 56.618 56.100 0.096 0.000 1.021 168 R CB 1.394 31.743 30.300 0.083 0.000 1.249 168 R HN 0.714 nan 8.270 nan 0.000 0.423 169 A N 2.295 125.212 122.820 0.161 0.000 2.572 169 A HA 0.675 4.995 4.320 -0.000 0.000 0.295 169 A C -1.142 176.459 177.584 0.028 0.000 1.072 169 A CA -0.382 51.703 52.037 0.080 0.000 0.691 169 A CB 1.674 20.666 19.000 -0.013 0.000 1.291 169 A HN 0.934 nan 8.150 nan 0.000 0.404 170 S N 0.546 116.085 115.700 -0.269 0.000 2.541 170 S HA 0.787 5.257 4.470 -0.000 0.000 0.283 170 S C -0.706 173.521 174.600 -0.623 0.000 1.196 170 S CA -0.415 57.276 58.200 -0.849 0.000 1.062 170 S CB 0.769 63.309 63.200 -1.101 0.000 1.009 170 S HN 0.616 nan 8.310 nan 0.000 0.502 171 L N 2.061 122.791 121.223 -0.822 0.000 2.365 171 L HA 0.643 4.983 4.340 -0.000 0.000 0.273 171 L C 0.034 176.448 176.870 -0.760 0.000 1.000 171 L CA -0.389 53.982 54.840 -0.781 0.000 0.819 171 L CB 2.016 43.426 42.059 -1.082 0.000 1.284 171 L HN 0.873 nan 8.230 nan 0.000 0.418 172 R N 1.581 121.763 120.500 -0.528 0.000 2.502 172 R HA 0.519 4.859 4.340 -0.000 0.000 0.300 172 R C -1.636 174.274 176.300 -0.650 0.000 0.984 172 R CA -0.569 55.219 56.100 -0.520 0.000 0.882 172 R CB 1.226 31.218 30.300 -0.512 0.000 1.180 172 R HN 0.526 nan 8.270 nan 0.000 0.444 173 D N 3.751 123.869 120.400 -0.469 0.000 2.163 173 D HA 0.256 4.896 4.640 -0.000 0.000 0.248 173 D C -0.913 175.089 176.300 -0.498 0.000 1.035 173 D CA 0.028 53.806 54.000 -0.370 0.000 0.872 173 D CB 1.033 41.817 40.800 -0.026 0.000 1.183 173 D HN 0.339 nan 8.370 nan 0.000 0.445 174 F N 1.864 121.873 119.950 0.098 0.000 2.363 174 F HA 0.302 4.828 4.527 -0.000 0.000 0.366 174 F C -1.566 174.267 175.800 0.055 0.000 1.083 174 F CA -1.996 56.064 58.000 0.099 0.000 1.176 174 F CB 1.632 40.697 39.000 0.109 0.000 1.432 174 F HN 0.146 nan 8.300 nan 0.000 0.482 175 P HA -0.057 nan 4.420 nan 0.000 0.225 175 P C -0.056 177.305 177.300 0.101 0.000 1.156 175 P CA 1.067 64.227 63.100 0.099 0.000 0.787 175 P CB 0.222 31.959 31.700 0.061 0.000 0.802 176 N N -2.186 116.589 118.700 0.124 0.000 2.651 176 N HA 0.071 4.811 4.740 -0.000 0.000 0.277 176 N C -1.050 174.536 175.510 0.127 0.000 1.787 176 N CA -0.500 52.617 53.050 0.111 0.000 0.818 176 N CB -0.712 37.840 38.487 0.108 0.000 1.316 176 N HN -0.291 nan 8.380 nan 0.000 0.503 177 V N 0.587 120.582 119.914 0.134 0.000 2.540 177 V HA 0.173 4.293 4.120 -0.000 0.000 0.297 177 V C 0.703 176.886 176.094 0.149 0.000 1.024 177 V CA 0.107 62.502 62.300 0.158 0.000 1.105 177 V CB 0.585 32.464 31.823 0.094 0.000 0.938 177 V HN 0.609 nan 8.190 nan 0.000 0.482 178 S N 3.481 119.292 115.700 0.185 0.000 2.472 178 S HA 0.384 4.854 4.470 -0.000 0.000 0.303 178 S C 0.418 175.144 174.600 0.209 0.000 1.099 178 S CA -0.723 57.581 58.200 0.173 0.000 1.077 178 S CB 1.416 64.721 63.200 0.175 0.000 1.031 178 S HN 0.813 nan 8.310 nan 0.000 0.487 179 E N 2.396 122.701 120.200 0.175 0.000 2.465 179 E HA 0.258 4.608 4.350 -0.000 0.000 0.195 179 E C 0.516 177.217 176.600 0.168 0.000 1.028 179 E CA -0.332 56.183 56.400 0.191 0.000 0.899 179 E CB 0.627 30.416 29.700 0.148 0.000 1.032 179 E HN 0.719 nan 8.360 nan 0.000 0.468 180 A N 1.559 124.475 122.820 0.159 0.000 2.425 180 A HA 0.030 4.350 4.320 -0.000 0.000 0.242 180 A C 0.333 178.007 177.584 0.150 0.000 1.077 180 A CA -0.127 51.992 52.037 0.137 0.000 0.781 180 A CB 0.284 19.361 19.000 0.128 0.000 1.020 180 A HN 0.147 nan 8.150 nan 0.000 0.494 181 E N -0.047 120.227 120.200 0.123 0.000 2.442 181 E HA 0.157 4.507 4.350 -0.000 0.000 0.262 181 E C -0.789 175.890 176.600 0.133 0.000 1.004 181 E CA 0.537 57.011 56.400 0.122 0.000 0.928 181 E CB 0.377 30.131 29.700 0.091 0.000 0.937 181 E HN 0.476 nan 8.360 nan 0.000 0.446 182 I N 4.988 125.648 120.570 0.150 0.000 2.354 182 I HA 0.225 4.394 4.170 -0.000 0.000 0.292 182 I C -2.056 174.101 176.117 0.065 0.000 0.989 182 I CA -2.308 59.073 61.300 0.135 0.000 1.188 182 I CB 1.180 39.310 38.000 0.217 0.000 1.342 182 I HN 0.264 nan 8.210 nan 0.000 0.457 183 P HA 0.110 nan 4.420 nan 0.000 0.271 183 P C 0.034 177.298 177.300 -0.060 0.000 1.216 183 P CA -0.231 62.851 63.100 -0.031 0.000 0.776 183 P CB 0.659 32.323 31.700 -0.059 0.000 0.881 184 D N 1.964 122.360 120.400 -0.006 0.000 2.203 184 D HA -0.200 4.440 4.640 -0.000 0.000 0.199 184 D C 1.820 178.085 176.300 -0.059 0.000 0.997 184 D CA 1.851 55.864 54.000 0.021 0.000 0.863 184 D CB -0.453 40.351 40.800 0.007 0.000 0.928 184 D HN 0.442 nan 8.370 nan 0.000 0.458 185 A N 0.420 123.167 122.820 -0.121 0.000 2.019 185 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 185 A C 2.482 179.888 177.584 -0.296 0.000 1.164 185 A CA 0.849 52.784 52.037 -0.170 0.000 0.644 185 A CB -0.507 18.408 19.000 -0.141 0.000 0.805 185 A HN 0.167 nan 8.150 nan 0.000 0.449 186 V N -1.591 118.039 119.914 -0.473 0.000 2.407 186 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 186 V C 1.604 177.186 176.094 -0.853 0.000 1.055 186 V CA 1.682 63.457 62.300 -0.874 0.000 1.049 186 V CB -0.812 30.168 31.823 -1.405 0.000 0.662 186 V HN 0.605 nan 8.190 nan 0.000 0.455 187 F N -0.171 119.586 119.950 -0.322 0.000 2.639 187 F HA 0.490 5.017 4.527 -0.000 0.000 0.300 187 F C 1.901 177.550 175.800 -0.252 0.000 1.109 187 F CA 0.060 57.899 58.000 -0.268 0.000 1.335 187 F CB -0.880 37.988 39.000 -0.219 0.000 1.014 187 F HN 0.019 nan 8.300 nan 0.000 0.537 188 A N 0.810 123.540 122.820 -0.149 0.000 2.093 188 A HA 0.139 4.459 4.320 -0.000 0.000 0.222 188 A C 1.687 179.089 177.584 -0.303 0.000 1.162 188 A CA 1.063 52.984 52.037 -0.193 0.000 0.655 188 A CB -0.983 17.895 19.000 -0.203 0.000 0.805 188 A HN 0.742 nan 8.150 nan 0.000 0.461 189 A N 0.000 122.572 122.820 -0.413 0.000 2.254 189 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 189 A CA 0.000 51.633 52.037 -0.674 0.000 0.836 189 A CB 0.000 18.782 19.000 -0.363 0.000 0.831 189 A HN 0.000 nan 8.150 nan 0.000 0.486