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 3oga_1_B DATA FIRST_RESID 2 DATA SEQUENCE RQRTIVCPLI QNDGCYLLCK MADNRGVFPG QWALSGGGVE PGERIEEALR DATA SEQUENCE REIREELGEQ LILSDITPWT FRDDIRXXXX XXXXXXXIYM IYLIFDCVSA DATA SEQUENCE NRDICINDEF QDYAWVKPEE LALYDLNVAT RHTLALKGLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.345 176.300 0.074 0.000 0.893 2 R CA 0.000 56.125 56.100 0.042 0.000 0.921 2 R CB 0.000 30.317 30.300 0.029 0.000 0.687 3 Q N 1.548 121.385 119.800 0.062 0.000 2.322 3 Q HA 0.475 4.815 4.340 0.000 0.000 0.265 3 Q C -0.826 175.194 176.000 0.034 0.000 0.985 3 Q CA -0.540 55.309 55.803 0.076 0.000 0.849 3 Q CB 2.387 31.166 28.738 0.068 0.000 1.274 3 Q HN -0.152 nan 8.270 nan 0.000 0.449 4 R N 1.552 122.056 120.500 0.006 0.000 2.564 4 R HA 0.423 4.763 4.340 0.000 0.000 0.284 4 R C -1.101 175.183 176.300 -0.027 0.000 1.031 4 R CA -0.560 55.536 56.100 -0.007 0.000 0.904 4 R CB 2.299 32.596 30.300 -0.004 0.000 1.199 4 R HN 0.512 nan 8.270 nan 0.000 0.443 5 T N 4.059 118.616 114.554 0.004 0.000 2.767 5 T HA 0.493 4.843 4.350 0.000 0.000 0.288 5 T C 0.317 175.056 174.700 0.065 0.000 0.963 5 T CA -0.389 61.724 62.100 0.022 0.000 1.019 5 T CB 0.725 69.609 68.868 0.027 0.000 0.923 5 T HN 0.225 nan 8.240 nan 0.000 0.468 6 I N 4.400 125.041 120.570 0.118 0.000 2.433 6 I HA 0.401 4.571 4.170 0.000 0.000 0.292 6 I C 0.198 176.427 176.117 0.187 0.000 1.001 6 I CA -1.141 60.254 61.300 0.157 0.000 1.119 6 I CB 1.651 39.790 38.000 0.232 0.000 1.289 6 I HN 0.387 nan 8.210 nan 0.000 0.438 7 V N 3.252 123.267 119.914 0.168 0.000 2.435 7 V HA 0.668 4.788 4.120 0.000 0.000 0.290 7 V C -0.350 175.854 176.094 0.184 0.000 1.030 7 V CA -0.523 61.926 62.300 0.249 0.000 0.881 7 V CB 1.531 33.496 31.823 0.237 0.000 0.983 7 V HN 0.920 nan 8.190 nan 0.000 0.445 8 C N 7.825 127.284 119.300 0.265 0.000 2.397 8 C HA 0.834 5.294 4.460 0.000 0.000 0.325 8 C C -2.965 172.181 174.990 0.260 0.000 1.201 8 C CA -1.198 57.929 59.018 0.181 0.000 1.377 8 C CB 1.877 29.671 27.740 0.091 0.000 2.038 8 C HN 0.944 nan 8.230 nan 0.000 0.457 9 P HA 0.340 nan 4.420 nan 0.000 0.301 9 P C -1.058 176.327 177.300 0.142 0.000 1.338 9 P CA -0.471 62.727 63.100 0.164 0.000 0.834 9 P CB 1.519 33.258 31.700 0.066 0.000 0.967 10 L N 5.470 126.800 121.223 0.179 0.000 2.288 10 L HA 0.387 4.727 4.340 0.000 0.000 0.283 10 L C -0.501 176.461 176.870 0.153 0.000 1.072 10 L CA -0.408 54.527 54.840 0.158 0.000 0.862 10 L CB -0.638 41.512 42.059 0.151 0.000 1.245 10 L HN 0.255 nan 8.230 nan 0.000 0.432 11 I N 5.347 125.985 120.570 0.114 0.000 2.331 11 I HA 0.329 4.499 4.170 0.000 0.000 0.292 11 I C -0.038 176.145 176.117 0.109 0.000 0.998 11 I CA -0.398 60.961 61.300 0.098 0.000 1.267 11 I CB 1.170 39.208 38.000 0.062 0.000 1.386 11 I HN 0.638 nan 8.210 nan 0.000 0.476 12 Q N 6.134 125.957 119.800 0.038 0.000 2.413 12 Q HA 0.546 4.886 4.340 0.000 0.000 0.276 12 Q C -1.354 174.632 176.000 -0.024 0.000 1.099 12 Q CA -1.055 54.685 55.803 -0.105 0.000 0.814 12 Q CB 2.984 31.362 28.738 -0.600 0.000 1.379 12 Q HN 0.578 nan 8.270 nan 0.000 0.436 13 N N 1.450 120.092 118.700 -0.096 0.000 2.478 13 N HA 0.114 4.854 4.740 0.000 0.000 0.291 13 N C -1.292 174.061 175.510 -0.262 0.000 1.090 13 N CA -0.156 52.746 53.050 -0.247 0.000 0.911 13 N CB 1.373 39.557 38.487 -0.505 0.000 1.546 13 N HN 0.762 nan 8.380 nan 0.000 0.500 14 D N 3.114 123.393 120.400 -0.200 0.000 2.686 14 D HA -0.153 4.487 4.640 0.000 0.000 0.235 14 D C 1.088 177.308 176.300 -0.133 0.000 1.160 14 D CA 2.012 55.917 54.000 -0.159 0.000 0.645 14 D CB -1.322 39.375 40.800 -0.172 0.000 1.039 14 D HN 1.048 nan 8.370 nan 0.000 0.423 15 G N -2.265 106.450 108.800 -0.142 0.000 2.225 15 G HA2 -0.363 3.597 3.960 0.000 0.000 0.254 15 G HA3 -0.363 3.597 3.960 0.000 0.000 0.254 15 G C 0.622 175.464 174.900 -0.097 0.000 0.988 15 G CA 0.399 45.436 45.100 -0.105 0.000 0.625 15 G HN 0.653 nan 8.290 nan 0.000 0.527 16 C N 0.001 119.239 119.300 -0.103 0.000 2.397 16 C HA 0.799 5.259 4.460 0.000 0.000 0.343 16 C C -0.023 174.964 174.990 -0.005 0.000 1.188 16 C CA -1.029 58.019 59.018 0.050 0.000 1.992 16 C CB 0.727 28.576 27.740 0.181 0.000 2.358 16 C HN 0.325 nan 8.230 nan 0.000 0.518 17 Y N 1.039 121.447 120.300 0.180 0.000 2.409 17 Y HA 0.563 5.113 4.550 0.000 0.000 0.339 17 Y C 0.094 175.955 175.900 -0.064 0.000 1.033 17 Y CA -0.773 57.385 58.100 0.096 0.000 1.094 17 Y CB 0.984 39.431 38.460 -0.022 0.000 1.210 17 Y HN 0.497 nan 8.280 nan 0.000 0.456 18 L N 4.557 125.670 121.223 -0.185 0.000 2.319 18 L HA 0.460 4.800 4.340 0.000 0.000 0.280 18 L C -1.279 175.382 176.870 -0.349 0.000 1.099 18 L CA 0.089 54.533 54.840 -0.660 0.000 0.828 18 L CB 0.053 41.501 42.059 -1.018 0.000 1.150 18 L HN 0.543 nan 8.230 nan 0.000 0.442 19 L N 4.841 125.865 121.223 -0.332 0.000 2.346 19 L HA 0.572 4.912 4.340 0.000 0.000 0.274 19 L C -1.008 175.830 176.870 -0.053 0.000 1.007 19 L CA -0.670 54.066 54.840 -0.173 0.000 0.818 19 L CB 2.016 43.931 42.059 -0.239 0.000 1.284 19 L HN 0.624 nan 8.230 nan 0.000 0.424 20 C N 1.790 120.971 119.300 -0.198 0.000 2.498 20 C HA 0.366 4.826 4.460 0.000 0.000 0.316 20 C C 0.059 174.735 174.990 -0.523 0.000 1.209 20 C CA -1.076 57.585 59.018 -0.596 0.000 1.518 20 C CB 1.818 28.455 27.740 -1.838 0.000 2.147 20 C HN 0.668 nan 8.230 nan 0.000 0.483 21 K N 3.210 123.181 120.400 -0.716 0.000 2.248 21 K HA 0.462 4.782 4.320 0.000 0.000 0.281 21 K C -0.224 176.263 176.600 -0.188 0.000 1.054 21 K CA -0.208 55.526 56.287 -0.922 0.000 0.903 21 K CB 0.479 32.118 32.500 -1.436 0.000 1.077 21 K HN 0.711 nan 8.250 nan 0.000 0.474 22 M N 3.497 123.061 119.600 -0.061 0.000 2.248 22 M HA 0.000 4.480 4.480 0.000 0.000 0.345 22 M C 1.130 177.415 176.300 -0.025 0.000 1.243 22 M CA 0.117 55.461 55.300 0.073 0.000 1.090 22 M CB 1.142 33.760 32.600 0.030 0.000 1.683 22 M HN 0.812 nan 8.290 nan 0.000 0.450 23 A N 1.661 124.462 122.820 -0.033 0.000 2.067 23 A HA -0.057 4.263 4.320 0.000 0.000 0.217 23 A C 0.809 178.367 177.584 -0.043 0.000 1.156 23 A CA 0.624 52.636 52.037 -0.043 0.000 0.683 23 A CB -0.217 18.752 19.000 -0.052 0.000 0.808 23 A HN 0.809 nan 8.150 nan 0.000 0.455 24 D N 1.724 122.092 120.400 -0.055 0.000 2.357 24 D HA 0.188 4.828 4.640 0.000 0.000 0.265 24 D C -0.510 175.777 176.300 -0.022 0.000 1.334 24 D CA 0.593 54.567 54.000 -0.044 0.000 0.984 24 D CB -0.866 39.901 40.800 -0.055 0.000 1.077 24 D HN 0.409 nan 8.370 nan 0.000 0.514 25 N N 2.073 120.767 118.700 -0.010 0.000 6.554 25 N HA -0.050 4.690 4.740 0.000 0.000 0.159 25 N C -1.141 174.395 175.510 0.042 0.000 1.021 25 N CA -0.628 52.431 53.050 0.015 0.000 0.943 25 N CB 0.549 39.055 38.487 0.032 0.000 1.666 25 N HN 0.519 nan 8.380 nan 0.000 0.686 26 R N 0.405 120.956 120.500 0.084 0.000 2.846 26 R HA 0.802 5.142 4.340 0.000 0.000 0.263 26 R C 0.530 176.933 176.300 0.172 0.000 1.080 26 R CA -0.002 56.155 56.100 0.096 0.000 0.961 26 R CB 0.483 30.821 30.300 0.063 0.000 1.231 26 R HN 0.769 nan 8.270 nan 0.000 0.465 27 G N -0.045 108.825 108.800 0.116 0.000 2.564 27 G HA2 -0.347 3.613 3.960 0.000 0.000 0.273 27 G HA3 -0.347 3.613 3.960 0.000 0.000 0.273 27 G C 0.807 175.737 174.900 0.050 0.000 1.242 27 G CA 0.987 46.148 45.100 0.101 0.000 0.951 27 G HN 1.259 nan 8.290 nan 0.000 0.564 28 V N -2.606 117.272 119.914 -0.061 0.000 3.041 28 V HA 0.381 4.501 4.120 0.000 0.000 0.260 28 V C 1.502 177.480 176.094 -0.193 0.000 1.105 28 V CA 1.619 63.815 62.300 -0.173 0.000 1.125 28 V CB -0.814 30.831 31.823 -0.297 0.000 0.730 28 V HN 0.631 nan 8.190 nan 0.000 0.479 29 F N 3.263 123.221 119.950 0.012 0.000 2.487 29 F HA 0.493 5.020 4.527 -0.000 0.000 0.364 29 F C -1.861 173.947 175.800 0.015 0.000 1.126 29 F CA -2.523 55.486 58.000 0.016 0.000 1.135 29 F CB -0.440 38.568 39.000 0.014 0.000 1.127 29 F HN 0.105 nan 8.300 nan 0.000 0.559 30 P HA 0.144 nan 4.420 nan 0.000 0.272 30 P C 0.232 177.587 177.300 0.091 0.000 1.223 30 P CA -0.398 62.763 63.100 0.102 0.000 0.784 30 P CB 0.711 32.468 31.700 0.096 0.000 0.923 31 G N 1.685 110.499 108.800 0.023 0.000 2.406 31 G HA2 0.136 4.096 3.960 0.000 0.000 0.251 31 G HA3 0.136 4.096 3.960 0.000 0.000 0.251 31 G C -0.365 174.501 174.900 -0.056 0.000 1.271 31 G CA -0.362 44.723 45.100 -0.026 0.000 0.859 31 G HN 0.454 nan 8.290 nan 0.000 0.540 32 Q N -0.037 119.760 119.800 -0.004 0.000 2.249 32 Q HA 0.290 4.630 4.340 0.000 0.000 0.226 32 Q C -0.799 175.187 176.000 -0.022 0.000 0.983 32 Q CA -0.257 55.588 55.803 0.071 0.000 0.930 32 Q CB 1.455 30.269 28.738 0.126 0.000 1.193 32 Q HN 0.648 nan 8.270 nan 0.000 0.508 33 W N 0.015 121.369 121.300 0.091 0.000 2.438 33 W HA 0.595 5.255 4.660 0.000 0.000 0.324 33 W C -0.173 176.357 176.519 0.019 0.000 1.119 33 W CA -0.087 57.284 57.345 0.043 0.000 1.221 33 W CB 1.277 30.761 29.460 0.040 0.000 1.253 33 W HN 0.636 nan 8.180 nan 0.000 0.555 34 A N 1.979 124.904 122.820 0.175 0.000 2.581 34 A HA 0.792 5.112 4.320 0.000 0.000 0.290 34 A C -1.730 175.868 177.584 0.023 0.000 1.119 34 A CA -0.929 51.177 52.037 0.114 0.000 0.670 34 A CB 0.903 20.006 19.000 0.172 0.000 1.280 34 A HN 0.562 nan 8.150 nan 0.000 0.425 35 L N 1.442 122.693 121.223 0.047 0.000 2.357 35 L HA 0.475 4.815 4.340 0.000 0.000 0.273 35 L C 1.047 178.004 176.870 0.144 0.000 1.080 35 L CA -0.637 54.221 54.840 0.031 0.000 0.803 35 L CB 1.674 43.754 42.059 0.036 0.000 1.174 35 L HN 0.910 nan 8.230 nan 0.000 0.443 36 S N 0.548 116.353 115.700 0.174 0.000 2.576 36 S HA 0.531 5.001 4.470 0.000 0.000 0.272 36 S C 0.062 174.744 174.600 0.138 0.000 1.352 36 S CA -0.307 58.080 58.200 0.313 0.000 1.021 36 S CB 1.224 64.591 63.200 0.279 0.000 0.887 36 S HN 0.851 nan 8.310 nan 0.000 0.542 37 G N -0.167 108.685 108.800 0.087 0.000 2.739 37 G HA2 0.626 4.586 3.960 0.000 0.000 0.292 37 G HA3 0.626 4.586 3.960 0.000 0.000 0.292 37 G C -0.546 174.365 174.900 0.017 0.000 1.444 37 G CA -0.423 44.696 45.100 0.033 0.000 1.144 37 G HN 1.040 nan 8.290 nan 0.000 0.550 38 G N -0.148 108.670 108.800 0.029 0.000 2.574 38 G HA2 0.786 4.746 3.960 0.000 0.000 0.299 38 G HA3 0.786 4.746 3.960 0.000 0.000 0.299 38 G C 0.177 175.096 174.900 0.032 0.000 1.298 38 G CA 0.013 45.122 45.100 0.015 0.000 0.952 38 G HN 0.894 nan 8.290 nan 0.000 0.477 39 G N -1.356 107.457 108.800 0.020 0.000 2.616 39 G HA2 0.485 4.445 3.960 0.000 0.000 0.268 39 G HA3 0.485 4.445 3.960 0.000 0.000 0.268 39 G C -0.760 174.155 174.900 0.026 0.000 1.213 39 G CA -0.288 44.828 45.100 0.027 0.000 0.926 39 G HN 0.830 nan 8.290 nan 0.000 0.523 40 V N 0.872 120.803 119.914 0.029 0.000 2.409 40 V HA 0.262 4.382 4.120 0.000 0.000 0.291 40 V C 0.029 176.134 176.094 0.018 0.000 1.020 40 V CA -0.690 61.626 62.300 0.027 0.000 0.848 40 V CB 1.243 33.091 31.823 0.041 0.000 0.990 40 V HN 0.818 nan 8.190 nan 0.000 0.430 41 E N 5.237 125.444 120.200 0.012 0.000 2.374 41 E HA 0.267 4.617 4.350 0.000 0.000 0.260 41 E C -2.407 174.199 176.600 0.009 0.000 1.101 41 E CA -1.647 54.758 56.400 0.008 0.000 0.907 41 E CB 0.474 30.176 29.700 0.004 0.000 1.014 41 E HN 0.454 nan 8.360 nan 0.000 0.427 42 P HA -0.037 nan 4.420 nan 0.000 0.262 42 P C 0.478 177.782 177.300 0.006 0.000 1.182 42 P CA 0.978 64.082 63.100 0.007 0.000 0.761 42 P CB 0.379 32.082 31.700 0.005 0.000 0.795 43 G N 1.666 110.471 108.800 0.007 0.000 2.184 43 G HA2 -0.287 3.673 3.960 0.000 0.000 0.264 43 G HA3 -0.287 3.673 3.960 0.000 0.000 0.264 43 G C 0.154 175.060 174.900 0.009 0.000 0.975 43 G CA 0.050 45.154 45.100 0.007 0.000 0.642 43 G HN 0.628 nan 8.290 nan 0.000 0.536 44 E N 0.599 120.806 120.200 0.011 0.000 2.227 44 E HA 0.508 4.858 4.350 0.000 0.000 0.282 44 E C 0.798 177.409 176.600 0.019 0.000 1.015 44 E CA -0.913 55.494 56.400 0.011 0.000 0.823 44 E CB 0.490 30.196 29.700 0.009 0.000 1.081 44 E HN 0.389 nan 8.360 nan 0.000 0.396 45 R N 3.512 124.023 120.500 0.019 0.000 2.594 45 R HA 0.090 4.430 4.340 0.000 0.000 0.272 45 R C 1.631 177.957 176.300 0.043 0.000 1.074 45 R CA 0.082 56.202 56.100 0.032 0.000 1.105 45 R CB 0.417 30.735 30.300 0.031 0.000 1.008 45 R HN 0.677 nan 8.270 nan 0.000 0.472 46 I N -0.624 119.994 120.570 0.080 0.000 2.208 46 I HA -0.269 3.901 4.170 0.000 0.000 0.245 46 I C 1.909 178.064 176.117 0.065 0.000 1.097 46 I CA 1.597 62.974 61.300 0.128 0.000 1.363 46 I CB -0.340 37.804 38.000 0.240 0.000 1.051 46 I HN 0.708 nan 8.210 nan 0.000 0.413 47 E N 1.367 121.591 120.200 0.041 0.000 2.106 47 E HA -0.288 4.062 4.350 0.000 0.000 0.192 47 E C 2.113 178.644 176.600 -0.115 0.000 0.984 47 E CA 1.310 57.638 56.400 -0.120 0.000 0.806 47 E CB 0.017 29.698 29.700 -0.032 0.000 0.750 47 E HN 0.606 nan 8.360 nan 0.000 0.458 48 E N 0.725 120.898 120.200 -0.045 0.000 2.077 48 E HA -0.149 4.201 4.350 0.000 0.000 0.193 48 E C 1.750 178.323 176.600 -0.046 0.000 0.989 48 E CA 1.565 57.942 56.400 -0.039 0.000 0.800 48 E CB -0.352 29.340 29.700 -0.014 0.000 0.746 48 E HN 0.317 nan 8.360 nan 0.000 0.452 49 A N 0.433 123.232 122.820 -0.035 0.000 1.933 49 A HA -0.126 4.194 4.320 0.000 0.000 0.218 49 A C 2.215 179.763 177.584 -0.059 0.000 1.175 49 A CA 1.513 53.533 52.037 -0.028 0.000 0.628 49 A CB -0.786 18.216 19.000 0.004 0.000 0.814 49 A HN 0.398 nan 8.150 nan 0.000 0.444 50 L N -0.266 120.879 121.223 -0.129 0.000 2.027 50 L HA -0.103 4.237 4.340 0.000 0.000 0.206 50 L C 2.479 179.265 176.870 -0.139 0.000 1.074 50 L CA 1.908 56.630 54.840 -0.196 0.000 0.745 50 L CB -0.464 41.294 42.059 -0.502 0.000 0.898 50 L HN 0.332 nan 8.230 nan 0.000 0.433 51 R N -0.916 119.506 120.500 -0.129 0.000 2.096 51 R HA -0.164 4.176 4.340 0.000 0.000 0.235 51 R C 2.438 178.708 176.300 -0.050 0.000 1.127 51 R CA 1.515 57.566 56.100 -0.082 0.000 0.968 51 R CB -0.423 29.836 30.300 -0.069 0.000 0.861 51 R HN 0.373 nan 8.270 nan 0.000 0.440 52 R N 1.122 121.595 120.500 -0.044 0.000 2.073 52 R HA -0.198 4.142 4.340 0.000 0.000 0.234 52 R C 2.143 178.429 176.300 -0.024 0.000 1.134 52 R CA 1.943 58.025 56.100 -0.028 0.000 0.952 52 R CB -0.087 30.199 30.300 -0.024 0.000 0.850 52 R HN 0.070 nan 8.270 nan 0.000 0.433 53 E N 0.848 121.033 120.200 -0.026 0.000 2.058 53 E HA -0.194 4.156 4.350 0.000 0.000 0.194 53 E C 1.817 178.417 176.600 -0.000 0.000 0.997 53 E CA 1.929 58.322 56.400 -0.013 0.000 0.801 53 E CB -0.316 29.380 29.700 -0.007 0.000 0.746 53 E HN 0.510 nan 8.360 nan 0.000 0.450 54 I N 0.172 120.737 120.570 -0.009 0.000 2.179 54 I HA -0.284 3.886 4.170 0.000 0.000 0.242 54 I C 2.720 178.836 176.117 -0.002 0.000 1.088 54 I CA 1.446 62.745 61.300 -0.002 0.000 1.357 54 I CB -0.326 37.663 38.000 -0.018 0.000 1.051 54 I HN 0.097 nan 8.210 nan 0.000 0.409 55 R N 0.605 121.099 120.500 -0.011 0.000 2.083 55 R HA -0.199 4.141 4.340 0.000 0.000 0.237 55 R C 2.221 178.519 176.300 -0.005 0.000 1.137 55 R CA 1.696 57.791 56.100 -0.009 0.000 0.951 55 R CB -0.389 29.904 30.300 -0.012 0.000 0.851 55 R HN 0.472 nan 8.270 nan 0.000 0.434 56 E N -0.014 120.182 120.200 -0.007 0.000 2.077 56 E HA -0.164 4.186 4.350 0.000 0.000 0.193 56 E C 1.708 178.307 176.600 -0.002 0.000 0.989 56 E CA 0.987 57.381 56.400 -0.009 0.000 0.800 56 E CB 0.163 29.852 29.700 -0.019 0.000 0.746 56 E HN 0.283 nan 8.360 nan 0.000 0.452 57 E N -0.470 119.739 120.200 0.016 0.000 2.431 57 E HA 0.086 4.436 4.350 0.000 0.000 0.200 57 E C 1.672 178.333 176.600 0.101 0.000 0.995 57 E CA 0.297 56.730 56.400 0.056 0.000 0.915 57 E CB 0.717 30.454 29.700 0.062 0.000 0.930 57 E HN 0.259 nan 8.360 nan 0.000 0.496 58 L N -0.651 120.599 121.223 0.044 0.000 2.781 58 L HA 0.356 4.696 4.340 0.000 0.000 0.245 58 L C 0.688 177.539 176.870 -0.031 0.000 1.118 58 L CA 0.150 54.982 54.840 -0.013 0.000 0.918 58 L CB 0.734 42.769 42.059 -0.041 0.000 1.246 58 L HN 0.038 nan 8.230 nan 0.000 0.526 59 G N 0.736 109.530 108.800 -0.010 0.000 2.650 59 G HA2 -0.160 3.800 3.960 0.000 0.000 0.686 59 G HA3 -0.160 3.800 3.960 0.000 0.000 0.686 59 G C -0.002 174.894 174.900 -0.007 0.000 1.205 59 G CA -0.589 44.505 45.100 -0.009 0.000 0.781 59 G HN 0.182 nan 8.290 nan 0.000 0.648 60 E N 0.422 120.620 120.200 -0.005 0.000 2.418 60 E HA -0.153 4.197 4.350 0.000 0.000 0.197 60 E C 2.456 179.054 176.600 -0.003 0.000 1.026 60 E CA 1.111 57.508 56.400 -0.004 0.000 0.862 60 E CB 0.093 29.791 29.700 -0.004 0.000 0.799 60 E HN 0.614 nan 8.360 nan 0.000 0.518 61 Q N 0.762 120.561 119.800 -0.002 0.000 2.311 61 Q HA -0.085 4.255 4.340 0.000 0.000 0.203 61 Q C 0.965 176.967 176.000 0.003 0.000 0.954 61 Q CA 0.376 56.179 55.803 0.001 0.000 0.885 61 Q CB -0.508 28.232 28.738 0.003 0.000 0.963 61 Q HN 0.186 nan 8.270 nan 0.000 0.471 62 L N 2.408 123.634 121.223 0.005 0.000 2.500 62 L HA 0.243 4.583 4.340 0.000 0.000 0.272 62 L C -0.446 176.431 176.870 0.011 0.000 1.149 62 L CA -0.004 54.846 54.840 0.017 0.000 0.897 62 L CB 0.113 42.186 42.059 0.024 0.000 1.178 62 L HN 0.100 nan 8.230 nan 0.000 0.473 63 I N 6.341 126.916 120.570 0.008 0.000 2.353 63 I HA 0.240 4.410 4.170 0.000 0.000 0.293 63 I C -0.464 175.655 176.117 0.005 0.000 0.992 63 I CA -0.590 60.710 61.300 0.001 0.000 1.268 63 I CB 1.113 39.108 38.000 -0.007 0.000 1.387 63 I HN 0.434 nan 8.210 nan 0.000 0.478 64 L N 5.726 126.951 121.223 0.003 0.000 2.257 64 L HA 0.243 4.583 4.340 0.000 0.000 0.290 64 L C 1.277 178.148 176.870 0.003 0.000 1.044 64 L CA -0.152 54.692 54.840 0.006 0.000 0.810 64 L CB 1.598 43.659 42.059 0.003 0.000 1.193 64 L HN 0.738 nan 8.230 nan 0.000 0.425 65 S N 0.271 115.972 115.700 0.001 0.000 2.496 65 S HA 0.043 4.513 4.470 0.000 0.000 0.224 65 S C 0.184 174.789 174.600 0.009 0.000 0.996 65 S CA 0.084 58.284 58.200 -0.001 0.000 0.927 65 S CB -0.023 63.170 63.200 -0.011 0.000 0.774 65 S HN 0.741 nan 8.310 nan 0.000 0.524 66 D N -0.932 119.479 120.400 0.018 0.000 2.769 66 D HA 0.524 5.164 4.640 0.000 0.000 0.219 66 D C -1.726 174.605 176.300 0.052 0.000 1.245 66 D CA -0.491 53.529 54.000 0.034 0.000 0.801 66 D CB 1.388 42.208 40.800 0.033 0.000 1.598 66 D HN 0.200 nan 8.370 nan 0.000 0.485 67 I N 2.553 123.168 120.570 0.074 0.000 2.512 67 I HA 0.405 4.575 4.170 0.000 0.000 0.287 67 I C -0.907 175.325 176.117 0.193 0.000 1.069 67 I CA -0.497 60.873 61.300 0.118 0.000 1.056 67 I CB 2.367 40.396 38.000 0.048 0.000 1.229 67 I HN 0.291 nan 8.210 nan 0.000 0.429 68 T N 6.166 120.880 114.554 0.267 0.000 2.928 68 T HA 0.370 4.720 4.350 0.000 0.000 0.296 68 T C -2.697 172.175 174.700 0.286 0.000 1.000 68 T CA -1.357 60.891 62.100 0.247 0.000 0.989 68 T CB 2.153 71.118 68.868 0.162 0.000 1.005 68 T HN 0.182 nan 8.240 nan 0.000 0.442 69 P HA 0.065 nan 4.420 nan 0.000 0.265 69 P C -0.593 176.770 177.300 0.105 0.000 1.193 69 P CA -0.116 62.933 63.100 -0.086 0.000 0.765 69 P CB 0.771 32.390 31.700 -0.136 0.000 0.823 70 W N 4.128 125.360 121.300 -0.113 0.000 3.411 70 W HA 0.297 4.957 4.660 -0.000 0.000 0.247 70 W C -0.022 176.480 176.519 -0.029 0.000 0.941 70 W CA 1.139 58.466 57.345 -0.030 0.000 2.293 70 W CB -0.183 29.283 29.460 0.010 0.000 1.210 70 W HN 0.296 nan 8.180 nan 0.000 0.584 71 T N -0.380 113.831 114.554 -0.572 0.000 2.681 71 T HA 0.540 4.890 4.350 0.000 0.000 0.296 71 T C -1.674 172.813 174.700 -0.354 0.000 1.157 71 T CA -0.353 61.326 62.100 -0.702 0.000 1.025 71 T CB 0.536 68.599 68.868 -1.340 0.000 1.441 71 T HN 0.166 nan 8.240 nan 0.000 0.504 72 F N 0.007 119.754 119.950 -0.339 0.000 2.664 72 F HA 0.946 5.473 4.527 0.000 0.000 0.317 72 F C -0.471 175.246 175.800 -0.138 0.000 1.108 72 F CA -1.202 56.688 58.000 -0.183 0.000 0.957 72 F CB 1.264 40.180 39.000 -0.139 0.000 1.365 72 F HN 0.920 nan 8.300 nan 0.000 0.475 73 R N -0.204 120.356 120.500 0.100 0.000 2.826 73 R HA 0.597 4.937 4.340 0.000 0.000 0.269 73 R C -2.264 174.006 176.300 -0.050 0.000 1.031 73 R CA -0.930 55.171 56.100 0.002 0.000 0.900 73 R CB 1.417 31.680 30.300 -0.062 0.000 1.318 73 R HN 0.750 nan 8.270 nan 0.000 0.447 74 D N -0.262 120.043 120.400 -0.158 0.000 2.493 74 D HA 0.670 5.310 4.640 0.000 0.000 0.239 74 D C -1.052 174.973 176.300 -0.459 0.000 1.049 74 D CA -0.297 53.468 54.000 -0.391 0.000 1.008 74 D CB 2.078 42.745 40.800 -0.221 0.000 1.398 74 D HN 0.500 nan 8.370 nan 0.000 0.513 75 D N -1.136 118.898 120.400 -0.610 0.000 2.665 75 D HA 0.557 5.197 4.640 0.000 0.000 0.287 75 D C -1.289 174.852 176.300 -0.265 0.000 1.266 75 D CA -0.447 53.317 54.000 -0.392 0.000 0.830 75 D CB 1.728 42.224 40.800 -0.507 0.000 1.356 75 D HN 0.470 nan 8.370 nan 0.000 0.437 76 I N 0.427 120.938 120.570 -0.098 0.000 2.865 76 I HA 0.571 4.741 4.170 0.000 0.000 0.302 76 I C -0.180 175.932 176.117 -0.007 0.000 1.140 76 I CA -0.840 60.451 61.300 -0.015 0.000 1.021 76 I CB 2.524 40.558 38.000 0.056 0.000 1.233 76 I HN 0.426 nan 8.210 nan 0.000 0.427 90 Y N 6.975 127.250 120.300 -0.042 0.000 2.335 90 Y HA 0.677 5.227 4.550 -0.000 0.000 0.339 90 Y C -0.809 175.044 175.900 -0.078 0.000 0.987 90 Y CA -0.645 57.415 58.100 -0.066 0.000 1.140 90 Y CB 0.988 39.414 38.460 -0.057 0.000 1.173 90 Y HN 0.344 nan 8.280 nan 0.000 0.486 91 M N 7.996 127.177 119.600 -0.699 0.000 2.383 91 M HA 0.436 4.916 4.480 0.000 0.000 0.325 91 M C -1.125 174.676 176.300 -0.832 0.000 1.092 91 M CA -0.699 54.246 55.300 -0.591 0.000 0.961 91 M CB 1.581 33.916 32.600 -0.440 0.000 1.672 91 M HN 0.565 nan 8.290 nan 0.000 0.438 92 I N 3.322 123.607 120.570 -0.474 0.000 2.362 92 I HA 0.306 4.476 4.170 0.000 0.000 0.289 92 I C -1.146 174.927 176.117 -0.073 0.000 0.994 92 I CA -0.707 60.404 61.300 -0.315 0.000 1.158 92 I CB 1.112 39.012 38.000 -0.167 0.000 1.315 92 I HN 0.435 nan 8.210 nan 0.000 0.451 93 Y N 6.621 126.893 120.300 -0.047 0.000 2.326 93 Y HA 0.488 5.038 4.550 -0.000 0.000 0.337 93 Y C -0.057 175.869 175.900 0.043 0.000 1.023 93 Y CA -1.146 56.956 58.100 0.004 0.000 1.143 93 Y CB 0.996 39.455 38.460 -0.002 0.000 1.183 93 Y HN 0.307 nan 8.280 nan 0.000 0.485 94 L N 6.018 127.374 121.223 0.222 0.000 2.316 94 L HA 0.540 4.880 4.340 0.000 0.000 0.280 94 L C -0.697 176.239 176.870 0.109 0.000 1.006 94 L CA -0.415 54.483 54.840 0.097 0.000 0.836 94 L CB 0.973 43.074 42.059 0.070 0.000 1.221 94 L HN 0.483 nan 8.230 nan 0.000 0.418 95 I N 3.021 123.605 120.570 0.024 0.000 2.339 95 I HA 0.393 4.563 4.170 0.000 0.000 0.290 95 I C -0.599 175.609 176.117 0.151 0.000 0.994 95 I CA -0.214 61.196 61.300 0.184 0.000 1.191 95 I CB 1.080 39.222 38.000 0.237 0.000 1.343 95 I HN 0.326 nan 8.210 nan 0.000 0.458 96 F N 3.312 123.400 119.950 0.230 0.000 2.480 96 F HA 0.363 4.890 4.527 0.000 0.000 0.329 96 F C 0.381 176.301 175.800 0.200 0.000 1.091 96 F CA -0.856 57.273 58.000 0.215 0.000 0.972 96 F CB 1.324 40.407 39.000 0.138 0.000 1.150 96 F HN 0.375 nan 8.300 nan 0.000 0.467 97 D N 2.337 122.949 120.400 0.352 0.000 2.277 97 D HA 0.362 5.002 4.640 0.000 0.000 0.249 97 D C -0.870 175.539 176.300 0.182 0.000 1.134 97 D CA 0.234 54.351 54.000 0.195 0.000 0.863 97 D CB 1.356 42.211 40.800 0.092 0.000 1.143 97 D HN 0.414 nan 8.370 nan 0.000 0.458 98 C N 1.812 121.191 119.300 0.132 0.000 2.712 98 C HA 0.609 5.069 4.460 0.000 0.000 0.308 98 C C -0.147 174.876 174.990 0.055 0.000 1.201 98 C CA -0.775 58.299 59.018 0.094 0.000 1.554 98 C CB 1.858 29.648 27.740 0.084 0.000 2.117 98 C HN 0.314 nan 8.230 nan 0.000 0.480 99 V N 2.671 122.606 119.914 0.035 0.000 2.487 99 V HA 0.636 4.756 4.120 0.000 0.000 0.298 99 V C 0.111 176.214 176.094 0.015 0.000 1.028 99 V CA -0.172 62.133 62.300 0.008 0.000 0.860 99 V CB 1.944 33.760 31.823 -0.013 0.000 0.991 99 V HN 1.041 nan 8.190 nan 0.000 0.427 100 S N 3.334 119.047 115.700 0.022 0.000 2.565 100 S HA 0.694 5.164 4.470 0.000 0.000 0.290 100 S C 0.932 175.509 174.600 -0.038 0.000 1.150 100 S CA 0.031 58.243 58.200 0.021 0.000 1.058 100 S CB 1.979 65.237 63.200 0.096 0.000 1.032 100 S HN 1.045 nan 8.310 nan 0.000 0.510 101 A N 1.798 124.597 122.820 -0.035 0.000 2.067 101 A HA 0.144 4.464 4.320 0.000 0.000 0.217 101 A C 0.885 178.418 177.584 -0.085 0.000 1.156 101 A CA 0.695 52.699 52.037 -0.055 0.000 0.683 101 A CB -0.768 18.210 19.000 -0.036 0.000 0.808 101 A HN 0.976 nan 8.150 nan 0.000 0.455 102 N N -2.075 116.574 118.700 -0.085 0.000 2.831 102 N HA 0.351 5.091 4.740 0.000 0.000 0.276 102 N C -0.421 174.989 175.510 -0.168 0.000 1.416 102 N CA -0.865 52.114 53.050 -0.118 0.000 0.799 102 N CB 0.658 39.110 38.487 -0.059 0.000 1.554 102 N HN 0.026 nan 8.380 nan 0.000 0.541 103 R N -1.018 119.366 120.500 -0.193 0.000 2.543 103 R HA 0.222 4.562 4.340 0.000 0.000 0.323 103 R C -0.998 175.395 176.300 0.156 0.000 1.002 103 R CA -0.437 55.550 56.100 -0.188 0.000 1.106 103 R CB 0.195 30.096 30.300 -0.664 0.000 1.280 103 R HN 0.486 nan 8.270 nan 0.000 0.549 104 D N 1.627 122.072 120.400 0.076 0.000 2.346 104 D HA 0.125 4.765 4.640 0.000 0.000 0.260 104 D C -0.024 176.289 176.300 0.022 0.000 1.252 104 D CA 0.641 54.681 54.000 0.067 0.000 0.895 104 D CB 0.874 41.692 40.800 0.031 0.000 1.097 104 D HN -0.025 nan 8.370 nan 0.000 0.489 105 I N 2.190 122.708 120.570 -0.087 0.000 2.509 105 I HA 0.303 4.473 4.170 0.000 0.000 0.293 105 I C -0.410 175.571 176.117 -0.227 0.000 1.020 105 I CA -0.627 60.482 61.300 -0.318 0.000 1.088 105 I CB 1.777 39.190 38.000 -0.978 0.000 1.267 105 I HN 0.302 nan 8.210 nan 0.000 0.430 106 C N 7.112 126.333 119.300 -0.132 0.000 2.407 106 C HA 0.502 4.962 4.460 0.000 0.000 0.328 106 C C 0.461 175.444 174.990 -0.011 0.000 1.137 106 C CA -0.815 58.184 59.018 -0.032 0.000 1.390 106 C CB 0.127 27.866 27.740 -0.002 0.000 1.989 106 C HN 0.640 nan 8.230 nan 0.000 0.432 107 I N 1.236 121.827 120.570 0.035 0.000 2.970 107 I HA 0.521 4.691 4.170 0.000 0.000 0.310 107 I C 0.185 176.342 176.117 0.068 0.000 1.010 107 I CA 0.005 61.356 61.300 0.085 0.000 1.228 107 I CB 0.958 39.056 38.000 0.163 0.000 1.433 107 I HN 0.789 nan 8.210 nan 0.000 0.573 108 N N 0.857 119.593 118.700 0.059 0.000 2.517 108 N HA 0.093 4.833 4.740 0.000 0.000 0.121 108 N C 0.453 175.954 175.510 -0.015 0.000 1.776 108 N CA -0.217 52.843 53.050 0.016 0.000 1.255 108 N CB 0.589 39.075 38.487 -0.002 0.000 0.954 108 N HN 0.705 nan 8.380 nan 0.000 0.414 109 D N 0.838 121.202 120.400 -0.060 0.000 2.201 109 D HA -0.023 4.617 4.640 0.000 0.000 0.209 109 D C 1.331 177.525 176.300 -0.177 0.000 0.961 109 D CA 0.796 54.739 54.000 -0.093 0.000 0.861 109 D CB -0.049 40.697 40.800 -0.089 0.000 0.997 109 D HN 0.425 nan 8.370 nan 0.000 0.486 110 E N -1.226 118.783 120.200 -0.319 0.000 2.153 110 E HA -0.105 4.245 4.350 0.000 0.000 0.194 110 E C -0.293 175.852 176.600 -0.758 0.000 0.988 110 E CA 0.688 56.697 56.400 -0.651 0.000 0.811 110 E CB 0.226 29.334 29.700 -0.987 0.000 0.746 110 E HN 0.053 nan 8.360 nan 0.000 0.466 111 F N -0.842 119.075 119.950 -0.055 0.000 2.577 111 F HA 0.238 4.765 4.527 0.000 0.000 0.318 111 F C 0.824 176.587 175.800 -0.062 0.000 1.065 111 F CA -0.838 57.117 58.000 -0.075 0.000 0.929 111 F CB 1.721 40.681 39.000 -0.067 0.000 1.237 111 F HN -0.152 nan 8.300 nan 0.000 0.468 112 Q N -0.756 119.119 119.800 0.124 0.000 2.280 112 Q HA 0.325 4.665 4.340 0.000 0.000 0.228 112 Q C -0.753 175.263 176.000 0.027 0.000 0.857 112 Q CA 0.081 55.910 55.803 0.043 0.000 0.939 112 Q CB 1.425 30.156 28.738 -0.012 0.000 1.114 112 Q HN 0.555 nan 8.270 nan 0.000 0.514 113 D N -0.479 119.917 120.400 -0.007 0.000 2.692 113 D HA 0.309 4.949 4.640 0.000 0.000 0.290 113 D C -1.803 174.515 176.300 0.030 0.000 1.281 113 D CA -0.570 53.426 54.000 -0.007 0.000 0.804 113 D CB 1.712 42.460 40.800 -0.086 0.000 1.331 113 D HN 0.120 nan 8.370 nan 0.000 0.432 114 Y N -1.253 119.063 120.300 0.026 0.000 2.638 114 Y HA 0.850 5.400 4.550 0.000 0.000 0.335 114 Y C -1.838 174.141 175.900 0.131 0.000 1.155 114 Y CA -1.062 57.053 58.100 0.024 0.000 1.046 114 Y CB 1.124 39.481 38.460 -0.171 0.000 1.303 114 Y HN 0.504 nan 8.280 nan 0.000 0.460 115 A N 0.818 123.666 122.820 0.047 0.000 2.574 115 A HA 0.614 4.934 4.320 0.000 0.000 0.297 115 A C -2.525 174.931 177.584 -0.214 0.000 1.062 115 A CA -0.764 51.212 52.037 -0.102 0.000 0.686 115 A CB 0.834 19.725 19.000 -0.181 0.000 1.285 115 A HN 0.769 nan 8.150 nan 0.000 0.403 116 W N 1.826 123.144 121.300 0.030 0.000 2.314 116 W HA 0.557 5.217 4.660 -0.000 0.000 0.310 116 W C -0.459 176.041 176.519 -0.032 0.000 1.075 116 W CA -0.291 57.062 57.345 0.014 0.000 1.253 116 W CB 1.955 31.437 29.460 0.037 0.000 1.238 116 W HN 0.479 nan 8.180 nan 0.000 0.440 117 V N 4.213 124.209 119.914 0.136 0.000 2.555 117 V HA 0.337 4.457 4.120 0.000 0.000 0.302 117 V C 0.159 176.340 176.094 0.145 0.000 1.038 117 V CA -1.777 60.556 62.300 0.056 0.000 0.887 117 V CB 1.478 33.201 31.823 -0.168 0.000 0.991 117 V HN 0.353 nan 8.190 nan 0.000 0.434 118 K N 4.719 125.190 120.400 0.118 0.000 2.382 118 K HA 0.186 4.506 4.320 0.000 0.000 0.275 118 K C -1.636 175.037 176.600 0.121 0.000 1.009 118 K CA -1.269 55.092 56.287 0.122 0.000 0.970 118 K CB 0.805 33.351 32.500 0.076 0.000 0.934 118 K HN 0.352 nan 8.250 nan 0.000 0.479 119 P HA -0.204 nan 4.420 nan 0.000 0.216 119 P C 0.133 177.434 177.300 0.002 0.000 1.150 119 P CA 1.455 64.590 63.100 0.058 0.000 0.843 119 P CB 0.199 31.951 31.700 0.087 0.000 0.787 120 E N -0.538 119.676 120.200 0.023 0.000 2.478 120 E HA -0.091 4.259 4.350 0.000 0.000 0.198 120 E C 1.337 177.945 176.600 0.013 0.000 1.046 120 E CA 0.707 57.112 56.400 0.008 0.000 0.870 120 E CB -0.606 29.101 29.700 0.011 0.000 0.818 120 E HN 0.461 nan 8.360 nan 0.000 0.527 121 E N -0.128 120.091 120.200 0.031 0.000 2.498 121 E HA 0.157 4.507 4.350 0.000 0.000 0.203 121 E C 1.344 178.004 176.600 0.099 0.000 1.013 121 E CA -0.175 56.257 56.400 0.053 0.000 0.927 121 E CB 0.204 29.947 29.700 0.072 0.000 1.012 121 E HN 0.193 nan 8.360 nan 0.000 0.482 122 L N 0.857 122.104 121.223 0.039 0.000 2.079 122 L HA -0.203 4.137 4.340 0.000 0.000 0.210 122 L C 2.515 179.424 176.870 0.066 0.000 1.081 122 L CA 1.346 56.192 54.840 0.011 0.000 0.752 122 L CB -0.383 41.620 42.059 -0.093 0.000 0.896 122 L HN 0.176 nan 8.230 nan 0.000 0.433 123 A N -0.263 122.573 122.820 0.028 0.000 2.070 123 A HA -0.111 4.209 4.320 0.000 0.000 0.220 123 A C 2.192 179.786 177.584 0.016 0.000 1.159 123 A CA 1.123 53.172 52.037 0.019 0.000 0.656 123 A CB -0.569 18.430 19.000 -0.002 0.000 0.800 123 A HN 0.402 nan 8.150 nan 0.000 0.453 124 L N -1.845 119.379 121.223 0.001 0.000 2.291 124 L HA -0.045 4.295 4.340 0.000 0.000 0.214 124 L C 0.488 177.230 176.870 -0.213 0.000 1.120 124 L CA 0.163 54.937 54.840 -0.110 0.000 0.799 124 L CB -0.420 41.529 42.059 -0.184 0.000 0.925 124 L HN 0.380 nan 8.230 nan 0.000 0.446 125 Y N -0.200 119.994 120.300 -0.176 0.000 2.336 125 Y HA 0.023 4.573 4.550 -0.000 0.000 0.331 125 Y C 0.689 176.563 175.900 -0.043 0.000 1.211 125 Y CA -0.615 57.337 58.100 -0.246 0.000 1.346 125 Y CB 0.386 38.554 38.460 -0.487 0.000 1.271 125 Y HN -0.142 nan 8.280 nan 0.000 0.538 126 D N 3.568 124.102 120.400 0.224 0.000 2.470 126 D HA 0.142 4.782 4.640 0.000 0.000 0.226 126 D C -0.866 175.635 176.300 0.335 0.000 1.196 126 D CA 0.068 54.221 54.000 0.254 0.000 0.979 126 D CB -0.413 40.544 40.800 0.262 0.000 1.059 126 D HN 0.396 nan 8.370 nan 0.000 0.515 127 L N 3.048 124.413 121.223 0.236 0.000 2.371 127 L HA 0.182 4.522 4.340 0.000 0.000 0.272 127 L C 1.178 178.148 176.870 0.167 0.000 1.124 127 L CA -1.007 53.962 54.840 0.214 0.000 0.816 127 L CB 0.453 42.596 42.059 0.140 0.000 1.129 127 L HN 0.362 nan 8.230 nan 0.000 0.448 128 N N 2.130 120.923 118.700 0.154 0.000 2.371 128 N HA 0.013 4.753 4.740 0.000 0.000 0.243 128 N C 0.741 176.314 175.510 0.105 0.000 1.287 128 N CA -0.513 52.607 53.050 0.116 0.000 0.911 128 N CB 0.671 39.216 38.487 0.097 0.000 1.142 128 N HN 0.306 nan 8.380 nan 0.000 0.451 129 V N 0.365 120.336 119.914 0.096 0.000 2.282 129 V HA -0.277 3.843 4.120 0.000 0.000 0.249 129 V C 2.426 178.595 176.094 0.125 0.000 1.057 129 V CA 2.702 65.065 62.300 0.106 0.000 1.032 129 V CB -1.500 30.376 31.823 0.088 0.000 0.645 129 V HN 0.886 nan 8.190 nan 0.000 0.447 130 A N -0.609 122.269 122.820 0.096 0.000 1.902 130 A HA -0.209 4.111 4.320 0.000 0.000 0.217 130 A C 2.390 180.026 177.584 0.086 0.000 1.181 130 A CA 2.431 54.517 52.037 0.082 0.000 0.623 130 A CB -0.922 18.067 19.000 -0.019 0.000 0.818 130 A HN 0.515 nan 8.150 nan 0.000 0.443 131 T N -0.787 113.809 114.554 0.069 0.000 2.737 131 T HA -0.137 4.213 4.350 0.000 0.000 0.265 131 T C 2.073 176.827 174.700 0.090 0.000 1.038 131 T CA 1.473 63.615 62.100 0.071 0.000 1.144 131 T CB -0.227 68.683 68.868 0.070 0.000 0.866 131 T HN 0.558 nan 8.240 nan 0.000 0.434 132 R N -0.210 120.352 120.500 0.104 0.000 2.091 132 R HA -0.166 4.174 4.340 0.000 0.000 0.238 132 R C 2.351 178.712 176.300 0.102 0.000 1.136 132 R CA 1.746 57.898 56.100 0.088 0.000 0.959 132 R CB -0.325 30.030 30.300 0.091 0.000 0.856 132 R HN 0.527 nan 8.270 nan 0.000 0.437 133 H N -0.656 118.448 119.070 0.056 0.000 2.353 133 H HA -0.062 4.494 4.556 0.000 0.000 0.300 133 H C 1.718 177.096 175.328 0.083 0.000 1.090 133 H CA 2.496 58.583 56.048 0.064 0.000 1.327 133 H CB 0.030 29.837 29.762 0.075 0.000 1.383 133 H HN 0.161 nan 8.280 nan 0.000 0.508 134 T N 0.446 115.142 114.554 0.238 0.000 2.737 134 T HA -0.104 4.246 4.350 0.000 0.000 0.265 134 T C 2.159 176.977 174.700 0.197 0.000 1.038 134 T CA 1.370 63.619 62.100 0.248 0.000 1.144 134 T CB -0.246 68.751 68.868 0.215 0.000 0.866 134 T HN 0.227 nan 8.240 nan 0.000 0.434 135 L N 0.728 121.995 121.223 0.074 0.000 2.093 135 L HA -0.027 4.314 4.340 0.000 0.000 0.208 135 L C 3.045 179.896 176.870 -0.032 0.000 1.085 135 L CA 0.989 55.810 54.840 -0.033 0.000 0.755 135 L CB -0.696 41.313 42.059 -0.083 0.000 0.904 135 L HN 0.235 nan 8.230 nan 0.000 0.435 136 A N 0.244 123.056 122.820 -0.014 0.000 1.877 136 A HA -0.237 4.083 4.320 0.000 0.000 0.216 136 A C 2.214 179.792 177.584 -0.011 0.000 1.186 136 A CA 1.724 53.738 52.037 -0.039 0.000 0.620 136 A CB -0.730 18.220 19.000 -0.084 0.000 0.822 136 A HN 0.316 nan 8.150 nan 0.000 0.443 137 L N -0.528 120.720 121.223 0.041 0.000 2.131 137 L HA -0.065 4.275 4.340 0.000 0.000 0.210 137 L C 2.094 179.113 176.870 0.248 0.000 1.092 137 L CA 2.409 57.329 54.840 0.134 0.000 0.759 137 L CB -0.440 41.726 42.059 0.179 0.000 0.903 137 L HN 0.307 nan 8.230 nan 0.000 0.435 138 K N 0.073 120.583 120.400 0.184 0.000 2.365 138 K HA 0.148 4.468 4.320 0.000 0.000 0.199 138 K C 1.180 177.722 176.600 -0.097 0.000 1.045 138 K CA 0.856 57.086 56.287 -0.095 0.000 0.962 138 K CB -0.263 31.988 32.500 -0.415 0.000 0.759 138 K HN 0.443 nan 8.250 nan 0.000 0.469 139 G N -0.064 108.705 108.800 -0.050 0.000 2.132 139 G HA2 -0.219 3.741 3.960 0.000 0.000 0.234 139 G HA3 -0.219 3.741 3.960 0.000 0.000 0.234 139 G C 0.480 175.327 174.900 -0.087 0.000 0.989 139 G CA 0.395 45.463 45.100 -0.053 0.000 0.676 139 G HN 0.276 nan 8.290 nan 0.000 0.522 140 L N -0.611 120.534 121.223 -0.131 0.000 2.529 140 L HA 0.415 4.755 4.340 0.000 0.000 0.223 140 L C 1.589 178.387 176.870 -0.121 0.000 1.113 140 L CA 0.248 54.983 54.840 -0.174 0.000 0.861 140 L CB -0.073 41.787 42.059 -0.332 0.000 1.012 140 L HN 0.249 nan 8.230 nan 0.000 0.461 141 L N 0.000 121.174 121.223 -0.082 0.000 2.949 141 L HA 0.000 4.340 4.340 0.000 0.000 0.249 141 L CA 0.000 54.808 54.840 -0.054 0.000 0.813 141 L CB 0.000 42.035 42.059 -0.039 0.000 0.961 141 L HN 0.000 nan 8.230 nan 0.000 0.502