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 2cde_1_A DATA FIRST_RESID 2 DATA SEQUENCE NQVEQSPQSL IILEGKNCTL QcNYTVSPFS NLRWYKQDTG RGPVSLTIMT DATA SEQUENCE FSENTKSNGR YTATLDADTK QSSLHITASQ LSDSASYIcV VSDRGSTLGR DATA SEQUENCE LYFGRGTQLT VWPDIQKPDP AVYQLRDSKS SDKSVcLFTD FDSQTNVSQS DATA SEQUENCE KDSDVYITDK TVLDMRSMDF KSNSAVAWSN KSDFAcANAF NN 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.412 175.510 -0.163 0.000 1.280 2 N CA 0.000 52.759 53.050 -0.484 0.000 0.885 2 N CB 0.000 38.374 38.487 -0.188 0.000 1.341 3 Q N 1.938 121.678 119.800 -0.101 0.000 2.357 3 Q HA 0.468 4.808 4.340 -0.000 0.000 0.266 3 Q C -1.417 174.618 176.000 0.058 0.000 1.021 3 Q CA -0.418 55.389 55.803 0.007 0.000 0.784 3 Q CB 1.847 30.596 28.738 0.018 0.000 1.243 3 Q HN 0.119 nan 8.270 nan 0.000 0.465 4 V N 2.835 122.795 119.914 0.076 0.000 2.328 4 V HA 0.450 4.570 4.120 -0.000 0.000 0.278 4 V C 0.047 176.192 176.094 0.085 0.000 1.021 4 V CA -0.710 61.653 62.300 0.105 0.000 0.838 4 V CB 1.236 33.107 31.823 0.079 0.000 0.999 4 V HN 0.576 nan 8.190 nan 0.000 0.447 5 E N 4.041 124.293 120.200 0.088 0.000 2.133 5 E HA 0.498 4.848 4.350 -0.000 0.000 0.274 5 E C -0.797 175.847 176.600 0.073 0.000 0.930 5 E CA -0.447 55.990 56.400 0.063 0.000 0.770 5 E CB 1.937 31.660 29.700 0.039 0.000 1.104 5 E HN 0.691 nan 8.360 nan 0.000 0.403 6 Q N 1.381 121.226 119.800 0.075 0.000 2.345 6 Q HA 0.571 4.911 4.340 -0.000 0.000 0.268 6 Q C -1.042 175.017 176.000 0.099 0.000 1.054 6 Q CA -0.792 55.075 55.803 0.106 0.000 0.835 6 Q CB 2.302 31.103 28.738 0.105 0.000 1.339 6 Q HN 0.616 nan 8.270 nan 0.000 0.447 7 S N 0.455 116.225 115.700 0.117 0.000 2.537 7 S HA 0.607 5.077 4.470 -0.000 0.000 0.271 7 S C -2.802 171.844 174.600 0.077 0.000 1.148 7 S CA -1.149 57.098 58.200 0.079 0.000 0.868 7 S CB 1.830 65.061 63.200 0.052 0.000 1.115 7 S HN 0.368 nan 8.310 nan 0.000 0.461 8 P HA 0.225 nan 4.420 nan 0.000 0.306 8 P C -0.187 177.141 177.300 0.047 0.000 1.301 8 P CA 0.086 63.204 63.100 0.030 0.000 0.744 8 P CB 0.540 32.242 31.700 0.003 0.000 1.400 9 Q N -1.668 118.153 119.800 0.035 0.000 2.280 9 Q HA 0.162 4.501 4.340 -0.000 0.000 0.244 9 Q C 0.227 176.251 176.000 0.039 0.000 0.847 9 Q CA 0.360 56.191 55.803 0.046 0.000 0.945 9 Q CB 0.644 29.406 28.738 0.040 0.000 1.115 9 Q HN 0.556 nan 8.270 nan 0.000 0.513 10 S N -0.046 115.664 115.700 0.018 0.000 2.537 10 S HA 0.714 5.184 4.470 -0.000 0.000 0.270 10 S C -1.328 173.255 174.600 -0.029 0.000 1.142 10 S CA -0.831 57.371 58.200 0.004 0.000 0.870 10 S CB 2.275 65.480 63.200 0.009 0.000 1.112 10 S HN 0.083 nan 8.310 nan 0.000 0.466 11 L N 1.238 122.425 121.223 -0.060 0.000 2.653 11 L HA 0.769 5.109 4.340 -0.000 0.000 0.257 11 L C -2.199 174.559 176.870 -0.185 0.000 0.969 11 L CA -0.584 54.189 54.840 -0.111 0.000 0.869 11 L CB 1.853 43.848 42.059 -0.107 0.000 1.439 11 L HN 0.975 nan 8.230 nan 0.000 0.414 12 I N 4.400 124.807 120.570 -0.272 0.000 2.571 12 I HA 0.586 4.756 4.170 -0.000 0.000 0.289 12 I C -0.873 174.972 176.117 -0.454 0.000 1.115 12 I CA -0.348 60.660 61.300 -0.486 0.000 1.045 12 I CB 1.886 39.422 38.000 -0.773 0.000 1.238 12 I HN 0.442 nan 8.210 nan 0.000 0.424 13 I N 4.916 125.238 120.570 -0.413 0.000 3.279 13 I HA 0.510 4.680 4.170 -0.000 0.000 0.315 13 I C -0.849 175.161 176.117 -0.179 0.000 1.187 13 I CA -0.933 60.214 61.300 -0.255 0.000 0.953 13 I CB 2.669 40.567 38.000 -0.170 0.000 1.279 13 I HN 0.332 nan 8.210 nan 0.000 0.465 14 L N 0.735 121.918 121.223 -0.067 0.000 2.331 14 L HA 0.456 4.796 4.340 -0.000 0.000 0.268 14 L C 0.129 176.998 176.870 -0.000 0.000 1.015 14 L CA -0.787 54.063 54.840 0.017 0.000 0.807 14 L CB 1.095 43.192 42.059 0.062 0.000 1.293 14 L HN 0.535 nan 8.230 nan 0.000 0.451 15 E N 0.127 120.342 120.200 0.025 0.000 2.447 15 E HA 0.101 4.451 4.350 -0.000 0.000 0.259 15 E C 0.944 177.540 176.600 -0.007 0.000 1.196 15 E CA 0.740 57.144 56.400 0.006 0.000 0.995 15 E CB 0.123 29.836 29.700 0.022 0.000 0.974 15 E HN 0.834 nan 8.360 nan 0.000 0.465 16 G N 0.737 109.525 108.800 -0.020 0.000 2.270 16 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.268 16 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.268 16 G C -0.014 174.865 174.900 -0.035 0.000 0.982 16 G CA 0.868 45.954 45.100 -0.024 0.000 0.628 16 G HN 0.379 nan 8.290 nan 0.000 0.544 17 K N 0.685 121.059 120.400 -0.044 0.000 2.205 17 K HA 0.374 4.694 4.320 -0.000 0.000 0.279 17 K C -0.592 175.959 176.600 -0.082 0.000 1.027 17 K CA -0.607 55.650 56.287 -0.051 0.000 0.932 17 K CB 0.487 32.957 32.500 -0.049 0.000 1.032 17 K HN 0.121 nan 8.250 nan 0.000 0.466 18 N N 2.356 121.017 118.700 -0.064 0.000 2.558 18 N HA 0.096 4.836 4.740 -0.000 0.000 0.233 18 N C -0.162 175.311 175.510 -0.061 0.000 1.038 18 N CA -0.453 52.544 53.050 -0.088 0.000 0.934 18 N CB 0.209 38.711 38.487 0.025 0.000 1.175 18 N HN 0.580 nan 8.380 nan 0.000 0.512 19 C N 0.929 120.148 119.300 -0.136 0.000 2.365 19 C HA 0.929 5.389 4.460 -0.000 0.000 0.374 19 C C 0.536 175.478 174.990 -0.080 0.000 1.318 19 C CA -0.521 58.433 59.018 -0.108 0.000 2.239 19 C CB 0.666 28.312 27.740 -0.157 0.000 2.144 19 C HN 0.728 nan 8.230 nan 0.000 0.581 20 T N -0.165 114.347 114.554 -0.071 0.000 2.886 20 T HA 0.654 5.004 4.350 -0.000 0.000 0.330 20 T C -1.024 173.620 174.700 -0.094 0.000 1.488 20 T CA -0.652 61.410 62.100 -0.063 0.000 1.054 20 T CB 0.775 69.656 68.868 0.020 0.000 1.348 20 T HN 1.679 nan 8.240 nan 0.000 0.489 21 L N -1.011 120.137 121.223 -0.125 0.000 2.540 21 L HA 0.788 5.128 4.340 -0.000 0.000 0.256 21 L C -1.104 175.767 176.870 0.002 0.000 1.001 21 L CA -1.318 53.492 54.840 -0.051 0.000 0.843 21 L CB 2.095 44.140 42.059 -0.024 0.000 1.436 21 L HN 0.750 nan 8.230 nan 0.000 0.410 22 Q N 0.061 119.937 119.800 0.127 0.000 2.495 22 Q HA 0.707 5.047 4.340 -0.000 0.000 0.283 22 Q C -1.548 174.658 176.000 0.344 0.000 1.097 22 Q CA -0.744 55.185 55.803 0.211 0.000 0.836 22 Q CB 3.019 31.816 28.738 0.099 0.000 1.426 22 Q HN 0.727 nan 8.270 nan 0.000 0.459 23 c N 0.715 119.506 118.600 0.319 0.000 2.783 23 c HA 0.683 5.253 4.570 -0.000 0.000 0.312 23 c C -1.520 172.636 174.090 0.110 0.000 1.182 23 c CA -0.258 56.217 56.329 0.242 0.000 1.432 23 c CB 0.955 43.637 42.510 0.286 0.000 1.933 23 c HN 0.920 nan 8.230 nan 0.000 0.473 24 N N 1.995 120.721 118.700 0.043 0.000 2.455 24 N HA 0.892 5.632 4.740 -0.000 0.000 0.278 24 N C -1.388 174.068 175.510 -0.090 0.000 1.291 24 N CA -0.336 52.609 53.050 -0.174 0.000 0.780 24 N CB 1.700 40.111 38.487 -0.127 0.000 1.520 24 N HN 0.774 nan 8.380 nan 0.000 0.486 25 Y N -3.277 117.023 120.300 0.001 0.000 2.895 25 Y HA 0.638 5.188 4.550 -0.000 0.000 0.339 25 Y C -1.424 174.470 175.900 -0.010 0.000 1.363 25 Y CA -1.033 57.058 58.100 -0.015 0.000 1.085 25 Y CB 0.731 39.174 38.460 -0.028 0.000 1.500 25 Y HN 0.274 nan 8.280 nan 0.000 0.442 26 T N 2.125 116.835 114.554 0.260 0.000 3.305 26 T HA 0.534 4.884 4.350 -0.000 0.000 0.348 26 T C -1.323 173.383 174.700 0.010 0.000 1.394 26 T CA -0.412 61.761 62.100 0.123 0.000 1.549 26 T CB -0.158 68.725 68.868 0.025 0.000 0.962 26 T HN 1.043 nan 8.240 nan 0.000 0.609 27 V N -0.086 119.858 119.914 0.050 0.000 2.604 27 V HA 0.676 4.796 4.120 -0.000 0.000 0.305 27 V C 1.209 177.146 176.094 -0.261 0.000 1.043 27 V CA -0.706 61.475 62.300 -0.198 0.000 0.888 27 V CB 1.674 33.302 31.823 -0.324 0.000 0.995 27 V HN 0.523 nan 8.190 nan 0.000 0.429 28 S N 3.318 118.868 115.700 -0.250 0.000 2.354 28 S HA 0.020 4.490 4.470 -0.000 0.000 0.219 28 S C -1.010 173.294 174.600 -0.493 0.000 1.035 28 S CA 1.572 59.616 58.200 -0.260 0.000 1.037 28 S CB -1.640 61.471 63.200 -0.149 0.000 0.956 28 S HN 0.918 nan 8.310 nan 0.000 0.428 29 P HA 0.674 nan 4.420 nan 0.000 0.298 29 P C -1.585 175.336 177.300 -0.632 0.000 1.341 29 P CA -0.787 61.954 63.100 -0.599 0.000 1.032 29 P CB 1.783 33.364 31.700 -0.198 0.000 1.386 30 F N -1.064 118.880 119.950 -0.010 0.000 2.620 30 F HA 0.710 5.237 4.527 -0.000 0.000 0.320 30 F C 1.164 176.973 175.800 0.016 0.000 1.069 30 F CA -0.688 57.258 58.000 -0.089 0.000 0.953 30 F CB 1.357 40.223 39.000 -0.223 0.000 1.322 30 F HN 0.436 nan 8.300 nan 0.000 0.479 31 S N -1.574 114.269 115.700 0.238 0.000 2.961 31 S HA 0.262 4.732 4.470 -0.000 0.000 0.253 31 S C -0.573 174.118 174.600 0.151 0.000 1.029 31 S CA -0.322 58.047 58.200 0.282 0.000 1.087 31 S CB -0.044 63.300 63.200 0.239 0.000 0.932 31 S HN 0.533 nan 8.310 nan 0.000 0.418 32 N N 1.386 120.134 118.700 0.080 0.000 2.269 32 N HA 0.724 5.464 4.740 -0.000 0.000 0.304 32 N C -1.999 173.499 175.510 -0.019 0.000 1.072 32 N CA -0.348 52.723 53.050 0.035 0.000 0.802 32 N CB 2.413 40.917 38.487 0.029 0.000 1.348 32 N HN 0.388 nan 8.380 nan 0.000 0.484 33 L N 1.325 122.537 121.223 -0.018 0.000 2.439 33 L HA 0.521 4.861 4.340 -0.000 0.000 0.270 33 L C -0.973 175.891 176.870 -0.011 0.000 0.972 33 L CA -0.289 54.524 54.840 -0.045 0.000 0.836 33 L CB 1.128 43.188 42.059 0.002 0.000 1.255 33 L HN 0.474 nan 8.230 nan 0.000 0.404 34 R N 3.474 123.921 120.500 -0.088 0.000 2.807 34 R HA 0.585 4.925 4.340 -0.000 0.000 0.276 34 R C -1.834 174.377 176.300 -0.148 0.000 0.979 34 R CA -0.598 55.469 56.100 -0.055 0.000 0.928 34 R CB 2.010 32.297 30.300 -0.021 0.000 1.191 34 R HN 0.574 nan 8.270 nan 0.000 0.471 35 W N 1.516 122.772 121.300 -0.073 0.000 2.600 35 W HA 0.410 5.070 4.660 -0.000 0.000 0.325 35 W C -0.830 175.613 176.519 -0.127 0.000 1.034 35 W CA -0.255 57.105 57.345 0.025 0.000 1.226 35 W CB 1.113 30.605 29.460 0.053 0.000 1.379 35 W HN 0.416 nan 8.180 nan 0.000 0.466 36 Y N 0.929 121.309 120.300 0.134 0.000 2.602 36 Y HA 0.459 5.009 4.550 -0.000 0.000 0.330 36 Y C 0.319 176.150 175.900 -0.114 0.000 1.114 36 Y CA -1.777 56.328 58.100 0.009 0.000 1.182 36 Y CB 1.857 40.323 38.460 0.011 0.000 1.305 36 Y HN 0.236 nan 8.280 nan 0.000 0.502 37 K N 1.732 122.078 120.400 -0.089 0.000 2.954 37 K HA 0.171 4.491 4.320 -0.000 0.000 0.171 37 K C -0.960 175.545 176.600 -0.159 0.000 1.079 37 K CA -0.296 55.727 56.287 -0.439 0.000 0.908 37 K CB 0.429 32.566 32.500 -0.604 0.000 1.142 37 K HN 0.757 nan 8.250 nan 0.000 0.613 38 Q N 2.178 121.963 119.800 -0.025 0.000 2.311 38 Q HA 0.016 4.356 4.340 -0.000 0.000 0.272 38 Q C -0.812 175.199 176.000 0.018 0.000 1.012 38 Q CA 0.467 56.281 55.803 0.018 0.000 0.891 38 Q CB 0.738 29.499 28.738 0.039 0.000 1.201 38 Q HN 0.470 nan 8.270 nan 0.000 0.391 39 D N 2.512 122.924 120.400 0.020 0.000 2.272 39 D HA 0.142 4.782 4.640 -0.000 0.000 0.247 39 D C -0.519 175.804 176.300 0.039 0.000 0.990 39 D CA -0.437 53.585 54.000 0.036 0.000 0.931 39 D CB 1.240 42.057 40.800 0.030 0.000 1.195 39 D HN 0.463 nan 8.370 nan 0.000 0.477 40 T N 0.750 115.334 114.554 0.050 0.000 2.656 40 T HA 0.227 4.577 4.350 -0.000 0.000 0.263 40 T C 1.384 176.103 174.700 0.032 0.000 1.017 40 T CA 1.279 63.406 62.100 0.045 0.000 1.216 40 T CB -0.281 68.618 68.868 0.053 0.000 0.989 40 T HN 0.681 nan 8.240 nan 0.000 0.507 41 G N 3.813 112.627 108.800 0.024 0.000 2.189 41 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.267 41 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.267 41 G C 0.363 175.269 174.900 0.010 0.000 0.975 41 G CA 0.318 45.427 45.100 0.015 0.000 0.644 41 G HN 0.692 nan 8.290 nan 0.000 0.537 42 R N 0.069 120.577 120.500 0.013 0.000 2.691 42 R HA 0.578 4.918 4.340 -0.000 0.000 0.259 42 R C 0.738 177.042 176.300 0.006 0.000 1.048 42 R CA -0.184 55.922 56.100 0.010 0.000 1.086 42 R CB 0.987 31.296 30.300 0.015 0.000 1.166 42 R HN 0.236 nan 8.270 nan 0.000 0.526 43 G N 1.683 110.487 108.800 0.006 0.000 2.420 43 G HA2 0.362 4.322 3.960 -0.000 0.000 0.284 43 G HA3 0.362 4.322 3.960 -0.000 0.000 0.284 43 G C -2.276 172.642 174.900 0.030 0.000 1.177 43 G CA -1.056 44.048 45.100 0.006 0.000 0.841 43 G HN 0.275 nan 8.290 nan 0.000 0.527 44 P HA 0.121 nan 4.420 nan 0.000 0.272 44 P C -0.458 176.967 177.300 0.208 0.000 1.225 44 P CA -0.103 63.070 63.100 0.122 0.000 0.800 44 P CB 0.507 32.237 31.700 0.049 0.000 0.894 45 V N -0.362 119.731 119.914 0.298 0.000 2.733 45 V HA 0.254 4.374 4.120 -0.000 0.000 0.306 45 V C -0.239 175.785 176.094 -0.116 0.000 1.084 45 V CA -0.736 61.631 62.300 0.112 0.000 0.905 45 V CB 1.934 33.736 31.823 -0.036 0.000 1.010 45 V HN 0.613 nan 8.190 nan 0.000 0.424 46 S N 5.191 120.730 115.700 -0.268 0.000 2.414 46 S HA 0.390 4.860 4.470 -0.000 0.000 0.290 46 S C 0.696 175.062 174.600 -0.390 0.000 1.160 46 S CA -0.437 57.402 58.200 -0.602 0.000 1.069 46 S CB 0.185 63.179 63.200 -0.343 0.000 1.012 46 S HN 0.598 nan 8.310 nan 0.000 0.510 47 L N 2.754 123.731 121.223 -0.411 0.000 2.253 47 L HA 0.229 4.569 4.340 -0.000 0.000 0.205 47 L C 0.544 177.298 176.870 -0.193 0.000 1.078 47 L CA 0.354 55.009 54.840 -0.309 0.000 0.805 47 L CB -0.437 41.423 42.059 -0.331 0.000 0.963 47 L HN 0.647 nan 8.230 nan 0.000 0.459 48 T N -0.112 114.357 114.554 -0.142 0.000 2.827 48 T HA 0.515 4.865 4.350 -0.000 0.000 0.328 48 T C -0.945 173.741 174.700 -0.023 0.000 1.598 48 T CA -0.426 61.645 62.100 -0.048 0.000 1.043 48 T CB 2.627 71.511 68.868 0.026 0.000 1.447 48 T HN -0.102 nan 8.240 nan 0.000 0.491 49 I N 2.209 122.778 120.570 -0.002 0.000 2.497 49 I HA 0.415 4.585 4.170 -0.000 0.000 0.284 49 I C -0.548 175.592 176.117 0.040 0.000 1.060 49 I CA -0.655 60.652 61.300 0.012 0.000 1.071 49 I CB 1.636 39.631 38.000 -0.009 0.000 1.216 49 I HN 0.371 nan 8.210 nan 0.000 0.442 50 M N 4.368 124.003 119.600 0.057 0.000 2.528 50 M HA 0.616 5.096 4.480 -0.000 0.000 0.318 50 M C -0.164 176.166 176.300 0.049 0.000 1.195 50 M CA -0.264 55.070 55.300 0.056 0.000 1.000 50 M CB 2.299 34.937 32.600 0.063 0.000 1.615 50 M HN 0.524 nan 8.290 nan 0.000 0.469 51 T N -0.760 113.836 114.554 0.069 0.000 2.604 51 T HA 0.403 4.753 4.350 -0.000 0.000 0.267 51 T C 0.344 175.112 174.700 0.114 0.000 0.923 51 T CA -0.594 61.585 62.100 0.132 0.000 1.077 51 T CB 0.360 69.360 68.868 0.220 0.000 1.392 51 T HN 0.414 nan 8.240 nan 0.000 0.531 52 F N 2.384 122.351 119.950 0.028 0.000 2.605 52 F HA 0.023 4.550 4.527 -0.000 0.000 0.296 52 F C 1.680 177.487 175.800 0.011 0.000 1.146 52 F CA 0.016 58.027 58.000 0.018 0.000 1.478 52 F CB -0.938 38.084 39.000 0.038 0.000 1.107 52 F HN 0.280 nan 8.300 nan 0.000 0.600 53 S N 0.231 116.034 115.700 0.172 0.000 2.405 53 S HA 0.313 4.783 4.470 -0.000 0.000 0.291 53 S C 0.161 174.795 174.600 0.056 0.000 1.137 53 S CA -0.872 57.389 58.200 0.102 0.000 1.061 53 S CB -0.001 63.250 63.200 0.086 0.000 1.001 53 S HN 0.446 nan 8.310 nan 0.000 0.507 54 E N 1.986 122.212 120.200 0.045 0.000 4.205 54 E HA -0.294 4.056 4.350 -0.000 0.000 0.218 54 E C 0.379 176.983 176.600 0.007 0.000 1.537 54 E CA 1.400 57.812 56.400 0.021 0.000 2.546 54 E CB -0.252 29.460 29.700 0.020 0.000 2.138 54 E HN 0.962 nan 8.360 nan 0.000 0.423 55 N N -0.206 118.495 118.700 0.002 0.000 2.291 55 N HA 0.082 4.822 4.740 -0.000 0.000 0.244 55 N C -1.057 174.454 175.510 0.002 0.000 1.216 55 N CA 0.057 53.106 53.050 -0.002 0.000 0.879 55 N CB 1.052 39.531 38.487 -0.014 0.000 1.167 55 N HN 0.201 nan 8.380 nan 0.000 0.515 56 T N 0.482 115.041 114.554 0.009 0.000 3.109 56 T HA 0.404 4.754 4.350 -0.000 0.000 0.311 56 T C -1.048 173.663 174.700 0.019 0.000 1.011 56 T CA -0.627 61.479 62.100 0.010 0.000 1.026 56 T CB 1.933 70.803 68.868 0.003 0.000 1.047 56 T HN 0.050 nan 8.240 nan 0.000 0.448 57 K N 2.018 122.432 120.400 0.024 0.000 2.565 57 K HA 0.602 4.922 4.320 -0.000 0.000 0.251 57 K C -0.631 175.989 176.600 0.034 0.000 0.956 57 K CA -0.814 55.490 56.287 0.028 0.000 0.809 57 K CB 2.155 34.674 32.500 0.032 0.000 1.267 57 K HN 0.697 nan 8.250 nan 0.000 0.438 58 S N 1.448 117.169 115.700 0.035 0.000 2.681 58 S HA 0.530 5.000 4.470 -0.000 0.000 0.299 58 S C -0.305 174.325 174.600 0.050 0.000 1.113 58 S CA -0.776 57.452 58.200 0.048 0.000 1.013 58 S CB 1.604 64.830 63.200 0.043 0.000 1.076 58 S HN 0.652 nan 8.310 nan 0.000 0.534 59 N N 0.043 118.791 118.700 0.079 0.000 2.976 59 N HA 0.311 5.051 4.740 -0.000 0.000 0.220 59 N C 0.394 175.988 175.510 0.139 0.000 1.428 59 N CA 0.733 53.829 53.050 0.077 0.000 0.748 59 N CB 0.627 39.139 38.487 0.041 0.000 1.484 59 N HN 1.281 nan 8.380 nan 0.000 0.578 60 G N 3.037 111.893 108.800 0.094 0.000 2.561 60 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.289 60 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.289 60 G C 0.332 175.267 174.900 0.058 0.000 1.169 60 G CA 0.083 45.237 45.100 0.091 0.000 0.980 60 G HN 0.588 nan 8.290 nan 0.000 0.550 61 R N 0.198 120.710 120.500 0.020 0.000 2.363 61 R HA 0.296 4.636 4.340 -0.000 0.000 0.236 61 R C -0.346 175.705 176.300 -0.415 0.000 0.966 61 R CA 0.180 56.161 56.100 -0.198 0.000 1.100 61 R CB -0.091 30.042 30.300 -0.278 0.000 1.125 61 R HN 0.396 nan 8.270 nan 0.000 0.514 62 Y N -0.798 119.462 120.300 -0.066 0.000 2.429 62 Y HA 0.315 4.865 4.550 -0.000 0.000 0.342 62 Y C 0.257 176.118 175.900 -0.065 0.000 1.004 62 Y CA -0.666 57.387 58.100 -0.078 0.000 1.075 62 Y CB 2.417 40.853 38.460 -0.040 0.000 1.214 62 Y HN -0.232 nan 8.280 nan 0.000 0.455 63 T N 2.437 117.023 114.554 0.053 0.000 3.066 63 T HA 0.632 4.982 4.350 -0.000 0.000 0.318 63 T C -0.507 174.190 174.700 -0.005 0.000 0.979 63 T CA -0.757 61.375 62.100 0.053 0.000 1.025 63 T CB 0.709 69.652 68.868 0.124 0.000 1.002 63 T HN 0.764 nan 8.240 nan 0.000 0.453 64 A N 2.634 125.442 122.820 -0.020 0.000 2.271 64 A HA 0.849 5.169 4.320 -0.000 0.000 0.288 64 A C 0.134 177.704 177.584 -0.023 0.000 1.094 64 A CA -0.487 51.508 52.037 -0.069 0.000 0.828 64 A CB 0.523 19.523 19.000 -0.001 0.000 1.091 64 A HN 0.674 nan 8.150 nan 0.000 0.493 65 T N 1.483 116.029 114.554 -0.013 0.000 3.293 65 T HA 0.401 4.751 4.350 -0.000 0.000 0.320 65 T C -1.223 173.500 174.700 0.039 0.000 0.995 65 T CA -0.260 61.843 62.100 0.004 0.000 1.041 65 T CB 0.814 69.669 68.868 -0.022 0.000 1.058 65 T HN 0.595 nan 8.240 nan 0.000 0.453 66 L N 3.583 124.821 121.223 0.026 0.000 2.295 66 L HA 0.528 4.868 4.340 -0.000 0.000 0.285 66 L C 0.207 177.057 176.870 -0.032 0.000 1.035 66 L CA -0.385 54.462 54.840 0.012 0.000 0.806 66 L CB 0.965 43.018 42.059 -0.010 0.000 1.214 66 L HN 0.584 nan 8.230 nan 0.000 0.426 67 D N 3.311 123.679 120.400 -0.053 0.000 2.449 67 D HA 0.033 4.673 4.640 -0.000 0.000 0.236 67 D C 0.867 177.104 176.300 -0.106 0.000 1.149 67 D CA 0.702 54.653 54.000 -0.083 0.000 0.878 67 D CB 1.815 42.545 40.800 -0.115 0.000 1.198 67 D HN 0.800 nan 8.370 nan 0.000 0.446 68 A N 4.168 126.942 122.820 -0.077 0.000 1.837 68 A HA -0.253 4.067 4.320 -0.000 0.000 0.216 68 A C 1.697 179.226 177.584 -0.092 0.000 1.210 68 A CA 2.237 54.236 52.037 -0.062 0.000 0.632 68 A CB -0.693 18.286 19.000 -0.035 0.000 0.843 68 A HN 0.844 nan 8.150 nan 0.000 0.448 69 D N -1.326 119.022 120.400 -0.086 0.000 2.378 69 D HA -0.054 4.586 4.640 -0.000 0.000 0.222 69 D C -0.235 175.927 176.300 -0.230 0.000 0.980 69 D CA 1.394 55.343 54.000 -0.086 0.000 0.907 69 D CB -0.888 39.891 40.800 -0.035 0.000 0.899 69 D HN 0.360 nan 8.370 nan 0.000 0.527 70 T N 0.256 114.634 114.554 -0.294 0.000 3.316 70 T HA -0.138 4.211 4.350 -0.000 0.000 0.428 70 T C 0.610 175.067 174.700 -0.405 0.000 0.768 70 T CA 0.977 62.790 62.100 -0.479 0.000 2.252 70 T CB -1.666 66.558 68.868 -1.072 0.000 1.703 70 T HN 0.686 nan 8.240 nan 0.000 0.702 71 K N 0.141 120.352 120.400 -0.315 0.000 2.529 71 K HA 0.332 4.652 4.320 -0.000 0.000 0.215 71 K C 0.304 176.543 176.600 -0.602 0.000 1.286 71 K CA -0.431 55.576 56.287 -0.466 0.000 0.997 71 K CB 0.869 33.221 32.500 -0.247 0.000 1.063 71 K HN 0.665 nan 8.250 nan 0.000 0.590 72 Q N 0.081 119.692 119.800 -0.315 0.000 2.545 72 Q HA 0.405 4.745 4.340 -0.000 0.000 0.273 72 Q C -1.564 174.442 176.000 0.010 0.000 0.975 72 Q CA -0.900 54.810 55.803 -0.155 0.000 0.876 72 Q CB 1.813 30.478 28.738 -0.122 0.000 1.472 72 Q HN 0.021 nan 8.270 nan 0.000 0.389 73 S N 0.848 116.633 115.700 0.141 0.000 2.632 73 S HA 0.877 5.347 4.470 -0.000 0.000 0.289 73 S C -1.444 173.286 174.600 0.217 0.000 1.115 73 S CA 0.095 58.420 58.200 0.208 0.000 0.889 73 S CB 2.036 65.461 63.200 0.375 0.000 1.116 73 S HN 1.044 nan 8.310 nan 0.000 0.486 74 S N 2.786 118.533 115.700 0.078 0.000 2.571 74 S HA 0.642 5.112 4.470 -0.000 0.000 0.284 74 S C -1.507 172.927 174.600 -0.278 0.000 1.128 74 S CA -0.724 57.435 58.200 -0.068 0.000 0.970 74 S CB 1.337 64.508 63.200 -0.048 0.000 1.039 74 S HN 0.761 nan 8.310 nan 0.000 0.485 75 L N 4.384 125.260 121.223 -0.578 0.000 2.264 75 L HA 0.553 4.893 4.340 -0.000 0.000 0.287 75 L C -0.607 176.093 176.870 -0.283 0.000 1.039 75 L CA -0.103 54.358 54.840 -0.632 0.000 0.829 75 L CB 0.474 41.824 42.059 -1.183 0.000 1.211 75 L HN 0.990 nan 8.230 nan 0.000 0.427 76 H N 5.378 124.306 119.070 -0.236 0.000 2.604 76 H HA 0.551 5.107 4.556 -0.000 0.000 0.306 76 H C -0.929 174.292 175.328 -0.179 0.000 1.075 76 H CA -0.327 55.614 56.048 -0.178 0.000 1.357 76 H CB 0.551 30.235 29.762 -0.130 0.000 1.426 76 H HN 0.636 nan 8.280 nan 0.000 0.470 77 I N 4.957 125.142 120.570 -0.641 0.000 2.441 77 I HA 0.250 4.420 4.170 -0.000 0.000 0.295 77 I C 0.015 175.684 176.117 -0.746 0.000 0.994 77 I CA -0.655 60.243 61.300 -0.670 0.000 1.144 77 I CB 2.043 39.732 38.000 -0.517 0.000 1.314 77 I HN 0.571 nan 8.210 nan 0.000 0.445 78 T N 3.692 117.891 114.554 -0.592 0.000 2.945 78 T HA 0.503 4.853 4.350 -0.000 0.000 0.286 78 T C 0.177 174.731 174.700 -0.244 0.000 1.025 78 T CA -0.252 61.621 62.100 -0.377 0.000 1.039 78 T CB 1.610 70.330 68.868 -0.247 0.000 1.068 78 T HN 0.820 nan 8.240 nan 0.000 0.497 79 A N 2.587 125.316 122.820 -0.151 0.000 1.999 79 A HA -0.068 4.252 4.320 -0.000 0.000 0.261 79 A C 0.844 178.359 177.584 -0.115 0.000 1.316 79 A CA 0.419 52.394 52.037 -0.103 0.000 0.752 79 A CB -2.058 16.898 19.000 -0.073 0.000 1.166 79 A HN 1.301 nan 8.150 nan 0.000 0.311 80 S N 0.747 116.375 115.700 -0.119 0.000 2.558 80 S HA 0.348 4.818 4.470 -0.000 0.000 0.291 80 S C 0.002 174.569 174.600 -0.054 0.000 1.306 80 S CA 0.453 58.589 58.200 -0.107 0.000 1.056 80 S CB 1.091 64.230 63.200 -0.101 0.000 0.836 80 S HN 1.056 nan 8.310 nan 0.000 0.504 81 Q N 1.824 121.604 119.800 -0.032 0.000 2.337 81 Q HA 0.386 4.726 4.340 -0.000 0.000 0.270 81 Q C 1.064 177.082 176.000 0.031 0.000 1.043 81 Q CA -0.905 54.900 55.803 0.004 0.000 0.794 81 Q CB 1.480 30.225 28.738 0.010 0.000 1.281 81 Q HN 0.896 nan 8.270 nan 0.000 0.446 82 L N 1.061 122.309 121.223 0.043 0.000 2.137 82 L HA -0.183 4.157 4.340 -0.000 0.000 0.213 82 L C 1.654 178.570 176.870 0.077 0.000 1.085 82 L CA 2.140 57.020 54.840 0.066 0.000 0.760 82 L CB -0.888 41.215 42.059 0.072 0.000 0.893 82 L HN 0.627 nan 8.230 nan 0.000 0.434 83 S N -1.012 114.729 115.700 0.069 0.000 2.500 83 S HA -0.143 4.327 4.470 -0.000 0.000 0.239 83 S C 1.345 176.012 174.600 0.111 0.000 0.989 83 S CA 1.034 59.281 58.200 0.078 0.000 0.951 83 S CB -0.528 62.711 63.200 0.064 0.000 0.759 83 S HN 0.562 nan 8.310 nan 0.000 0.523 84 D N 2.232 122.710 120.400 0.129 0.000 2.289 84 D HA 0.021 4.661 4.640 -0.000 0.000 0.207 84 D C 0.547 177.006 176.300 0.264 0.000 0.966 84 D CA 0.639 54.769 54.000 0.216 0.000 0.868 84 D CB -0.218 40.691 40.800 0.183 0.000 0.943 84 D HN 0.620 nan 8.370 nan 0.000 0.514 85 S N 0.742 116.542 115.700 0.168 0.000 2.752 85 S HA 0.348 4.818 4.470 -0.000 0.000 0.329 85 S C 0.144 174.872 174.600 0.213 0.000 1.204 85 S CA -0.377 57.919 58.200 0.159 0.000 1.252 85 S CB 0.344 63.612 63.200 0.114 0.000 1.053 85 S HN 0.279 nan 8.310 nan 0.000 0.533 86 A N 3.021 126.043 122.820 0.337 0.000 2.540 86 A HA 0.752 5.072 4.320 -0.000 0.000 0.291 86 A C -0.185 177.688 177.584 0.482 0.000 1.083 86 A CA -0.560 51.671 52.037 0.323 0.000 0.650 86 A CB 0.309 19.430 19.000 0.201 0.000 1.292 86 A HN 1.525 nan 8.150 nan 0.000 0.435 87 S N -0.161 115.742 115.700 0.339 0.000 2.525 87 S HA 0.725 5.195 4.470 -0.000 0.000 0.278 87 S C -0.899 174.019 174.600 0.529 0.000 1.234 87 S CA -0.217 58.217 58.200 0.389 0.000 1.058 87 S CB 0.252 63.578 63.200 0.210 0.000 0.983 87 S HN 0.554 nan 8.310 nan 0.000 0.495 88 Y N 1.508 121.927 120.300 0.198 0.000 2.364 88 Y HA 0.570 5.120 4.550 -0.000 0.000 0.340 88 Y C 0.043 176.100 175.900 0.262 0.000 0.975 88 Y CA -1.253 57.019 58.100 0.286 0.000 1.089 88 Y CB 1.511 40.209 38.460 0.397 0.000 1.192 88 Y HN 0.529 nan 8.280 nan 0.000 0.454 89 I N 3.115 123.887 120.570 0.336 0.000 2.441 89 I HA 0.305 4.475 4.170 -0.000 0.000 0.295 89 I C -0.678 175.337 176.117 -0.170 0.000 0.994 89 I CA -0.781 60.591 61.300 0.120 0.000 1.144 89 I CB 1.636 39.724 38.000 0.147 0.000 1.314 89 I HN 0.598 nan 8.210 nan 0.000 0.445 90 c N 7.634 125.932 118.600 -0.504 0.000 2.264 90 c HA 0.738 5.308 4.570 -0.000 0.000 0.324 90 c C -0.232 173.547 174.090 -0.518 0.000 1.267 90 c CA -0.200 55.539 56.329 -0.983 0.000 1.618 90 c CB -0.279 41.484 42.510 -1.244 0.000 2.278 90 c HN 0.563 nan 8.230 nan 0.000 0.499 91 V N 7.338 126.959 119.914 -0.489 0.000 2.540 91 V HA 0.632 4.752 4.120 -0.000 0.000 0.302 91 V C 0.018 175.912 176.094 -0.334 0.000 1.035 91 V CA -0.402 61.600 62.300 -0.497 0.000 0.873 91 V CB 1.490 32.753 31.823 -0.933 0.000 0.992 91 V HN 0.776 nan 8.190 nan 0.000 0.428 92 V N 2.589 122.353 119.914 -0.249 0.000 3.177 92 V HA 0.914 5.034 4.120 -0.000 0.000 0.319 92 V C 0.053 176.119 176.094 -0.047 0.000 1.125 92 V CA -0.556 61.625 62.300 -0.199 0.000 1.029 92 V CB 2.156 33.753 31.823 -0.376 0.000 1.119 92 V HN 1.060 nan 8.190 nan 0.000 0.452 93 S N -0.955 114.738 115.700 -0.012 0.000 2.543 93 S HA 0.422 4.892 4.470 -0.000 0.000 0.271 93 S C -1.618 173.024 174.600 0.070 0.000 1.148 93 S CA -0.943 57.299 58.200 0.069 0.000 0.914 93 S CB 1.535 64.746 63.200 0.019 0.000 1.096 93 S HN 0.633 nan 8.310 nan 0.000 0.471 94 D N 3.017 123.487 120.400 0.117 0.000 2.398 94 D HA 0.212 4.852 4.640 -0.000 0.000 0.250 94 D C 0.864 177.192 176.300 0.047 0.000 1.287 94 D CA 0.079 54.113 54.000 0.057 0.000 0.992 94 D CB 0.043 40.896 40.800 0.089 0.000 1.071 94 D HN 0.664 nan 8.370 nan 0.000 0.514 95 R N 1.520 122.054 120.500 0.057 0.000 2.640 95 R HA 0.039 4.378 4.340 -0.000 0.000 0.255 95 R C 0.173 176.504 176.300 0.052 0.000 0.882 95 R CA 0.764 56.911 56.100 0.079 0.000 1.082 95 R CB -0.198 30.176 30.300 0.123 0.000 0.883 95 R HN 0.513 nan 8.270 nan 0.000 0.421 96 G N 2.672 111.501 108.800 0.048 0.000 2.258 96 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.182 96 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.182 96 G C 0.264 175.180 174.900 0.026 0.000 1.790 96 G CA -0.173 44.946 45.100 0.032 0.000 1.128 96 G HN 0.907 nan 8.290 nan 0.000 0.606 97 S N 0.126 115.842 115.700 0.026 0.000 2.528 97 S HA -0.060 4.410 4.470 -0.000 0.000 0.244 97 S C 1.693 176.303 174.600 0.016 0.000 0.982 97 S CA 2.207 60.420 58.200 0.022 0.000 0.953 97 S CB 0.078 63.291 63.200 0.021 0.000 0.754 97 S HN 0.637 nan 8.310 nan 0.000 0.529 98 T N 0.382 114.944 114.554 0.013 0.000 3.058 98 T HA 0.394 4.744 4.350 -0.000 0.000 0.247 98 T C 0.558 175.261 174.700 0.006 0.000 0.987 98 T CA -0.075 62.030 62.100 0.008 0.000 1.062 98 T CB 0.021 68.894 68.868 0.007 0.000 1.048 98 T HN 0.239 nan 8.240 nan 0.000 0.468 99 L N 2.086 123.314 121.223 0.008 0.000 2.999 99 L HA 0.562 4.902 4.340 -0.000 0.000 0.263 99 L C -0.126 176.749 176.870 0.009 0.000 1.320 99 L CA -0.517 54.327 54.840 0.006 0.000 0.913 99 L CB 0.669 42.731 42.059 0.006 0.000 1.296 99 L HN 0.206 nan 8.230 nan 0.000 0.546 100 G N 0.852 109.657 108.800 0.009 0.000 2.666 100 G HA2 0.574 4.534 3.960 -0.000 0.000 0.303 100 G HA3 0.574 4.534 3.960 -0.000 0.000 0.303 100 G C -0.980 173.915 174.900 -0.008 0.000 1.412 100 G CA -0.657 44.452 45.100 0.015 0.000 0.979 100 G HN 0.285 nan 8.290 nan 0.000 0.507 101 R N 1.792 122.276 120.500 -0.027 0.000 2.474 101 R HA 0.681 5.021 4.340 -0.000 0.000 0.295 101 R C -0.501 175.695 176.300 -0.174 0.000 0.980 101 R CA -0.874 55.148 56.100 -0.131 0.000 0.934 101 R CB 1.506 31.662 30.300 -0.240 0.000 1.101 101 R HN 0.417 nan 8.270 nan 0.000 0.469 102 L N 0.897 122.013 121.223 -0.177 0.000 2.289 102 L HA 0.499 4.839 4.340 -0.000 0.000 0.285 102 L C -1.065 175.699 176.870 -0.177 0.000 1.049 102 L CA -1.233 53.526 54.840 -0.135 0.000 0.804 102 L CB 0.413 42.368 42.059 -0.173 0.000 1.195 102 L HN 0.513 nan 8.230 nan 0.000 0.428 103 Y N 2.235 122.492 120.300 -0.071 0.000 2.342 103 Y HA 0.556 5.106 4.550 -0.000 0.000 0.338 103 Y C -0.160 175.717 175.900 -0.038 0.000 0.965 103 Y CA -0.730 57.389 58.100 0.033 0.000 1.159 103 Y CB 0.883 39.339 38.460 -0.008 0.000 1.157 103 Y HN 0.346 nan 8.280 nan 0.000 0.486 104 F N 1.214 121.173 119.950 0.015 0.000 2.370 104 F HA 0.638 5.165 4.527 -0.000 0.000 0.324 104 F C 1.068 176.857 175.800 -0.018 0.000 1.116 104 F CA -0.987 56.984 58.000 -0.048 0.000 1.123 104 F CB 0.850 39.791 39.000 -0.098 0.000 1.238 104 F HN 0.549 nan 8.300 nan 0.000 0.536 105 G N 0.610 109.482 108.800 0.119 0.000 2.434 105 G HA2 0.383 4.343 3.960 -0.000 0.000 0.330 105 G HA3 0.383 4.343 3.960 -0.000 0.000 0.330 105 G C 0.460 175.418 174.900 0.098 0.000 1.155 105 G CA -0.752 44.393 45.100 0.075 0.000 0.917 105 G HN 0.663 nan 8.290 nan 0.000 0.493 106 R N 0.159 120.707 120.500 0.080 0.000 2.241 106 R HA 0.152 4.492 4.340 -0.000 0.000 0.224 106 R C 1.631 177.981 176.300 0.085 0.000 1.101 106 R CA 1.046 57.188 56.100 0.071 0.000 0.995 106 R CB -0.287 30.048 30.300 0.058 0.000 0.870 106 R HN 1.026 nan 8.270 nan 0.000 0.463 107 G N -0.473 108.385 108.800 0.096 0.000 2.660 107 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.215 107 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.215 107 G C -0.738 174.246 174.900 0.141 0.000 1.345 107 G CA -0.407 44.774 45.100 0.135 0.000 0.877 107 G HN 0.144 nan 8.290 nan 0.000 0.549 108 T N 0.414 115.075 114.554 0.178 0.000 3.170 108 T HA 0.460 4.810 4.350 -0.000 0.000 0.315 108 T C -0.319 174.459 174.700 0.130 0.000 0.967 108 T CA -0.385 61.794 62.100 0.132 0.000 1.024 108 T CB 1.661 70.601 68.868 0.121 0.000 1.018 108 T HN 0.807 nan 8.240 nan 0.000 0.449 109 Q N 3.148 123.006 119.800 0.097 0.000 2.276 109 Q HA 0.334 4.674 4.340 -0.000 0.000 0.267 109 Q C -0.638 175.391 176.000 0.049 0.000 1.135 109 Q CA -0.359 55.502 55.803 0.097 0.000 0.910 109 Q CB -0.022 28.760 28.738 0.074 0.000 1.271 109 Q HN 0.608 nan 8.270 nan 0.000 0.417 110 L N 4.016 125.276 121.223 0.062 0.000 2.312 110 L HA 0.610 4.950 4.340 -0.000 0.000 0.281 110 L C -0.831 176.036 176.870 -0.005 0.000 1.070 110 L CA 0.438 55.255 54.840 -0.038 0.000 0.805 110 L CB 1.761 43.720 42.059 -0.167 0.000 1.174 110 L HN 0.599 nan 8.230 nan 0.000 0.434 111 T N 4.359 118.858 114.554 -0.091 0.000 2.886 111 T HA 0.641 4.991 4.350 -0.000 0.000 0.292 111 T C -1.073 173.507 174.700 -0.201 0.000 1.012 111 T CA -0.447 61.589 62.100 -0.107 0.000 0.982 111 T CB 1.665 70.433 68.868 -0.166 0.000 1.018 111 T HN 0.376 nan 8.240 nan 0.000 0.451 112 V N 3.557 123.425 119.914 -0.077 0.000 2.409 112 V HA 0.469 4.589 4.120 -0.000 0.000 0.290 112 V C -0.878 175.308 176.094 0.153 0.000 1.017 112 V CA -1.031 61.244 62.300 -0.043 0.000 0.841 112 V CB 1.075 32.908 31.823 0.017 0.000 1.003 112 V HN 0.757 nan 8.190 nan 0.000 0.426 113 W N 5.336 126.645 121.300 0.015 0.000 2.415 113 W HA 0.587 5.247 4.660 -0.000 0.000 0.355 113 W C -2.184 174.340 176.519 0.008 0.000 1.161 113 W CA -2.670 54.685 57.345 0.017 0.000 1.315 113 W CB 0.614 30.090 29.460 0.027 0.000 1.261 113 W HN 0.259 nan 8.180 nan 0.000 0.636 114 P HA 0.097 nan 4.420 nan 0.000 0.280 114 P C -0.533 176.835 177.300 0.113 0.000 1.272 114 P CA -0.280 62.890 63.100 0.117 0.000 0.819 114 P CB 1.405 33.131 31.700 0.043 0.000 1.122 115 D N 1.416 121.863 120.400 0.079 0.000 2.339 115 D HA 0.199 4.839 4.640 -0.000 0.000 0.256 115 D C 0.332 176.674 176.300 0.071 0.000 1.214 115 D CA 0.170 54.214 54.000 0.075 0.000 0.877 115 D CB 0.427 41.262 40.800 0.059 0.000 1.111 115 D HN 0.262 nan 8.370 nan 0.000 0.478 116 I N 2.453 123.068 120.570 0.075 0.000 2.227 116 I HA 0.037 4.207 4.170 -0.000 0.000 0.297 116 I C 0.556 176.713 176.117 0.067 0.000 1.173 116 I CA -0.054 61.287 61.300 0.069 0.000 1.356 116 I CB -0.239 37.803 38.000 0.069 0.000 1.485 116 I HN -0.026 nan 8.210 nan 0.000 0.604 117 Q N 5.964 125.807 119.800 0.071 0.000 2.322 117 Q HA 0.435 4.775 4.340 -0.000 0.000 0.265 117 Q C -0.519 175.515 176.000 0.056 0.000 0.985 117 Q CA -0.969 54.868 55.803 0.058 0.000 0.849 117 Q CB 1.572 30.341 28.738 0.051 0.000 1.274 117 Q HN 0.363 nan 8.270 nan 0.000 0.449 118 K N 0.754 121.178 120.400 0.040 0.000 3.241 118 K HA -0.114 4.206 4.320 -0.000 0.000 0.270 118 K C -2.309 174.313 176.600 0.037 0.000 1.118 118 K CA -0.080 56.222 56.287 0.025 0.000 0.792 118 K CB -1.437 31.063 32.500 -0.000 0.000 1.283 118 K HN 0.554 nan 8.250 nan 0.000 0.480 119 P HA 0.119 nan 4.420 nan 0.000 0.274 119 P C -0.346 176.987 177.300 0.056 0.000 1.264 119 P CA 0.446 63.583 63.100 0.061 0.000 0.795 119 P CB 0.576 32.317 31.700 0.068 0.000 1.064 120 D N -0.524 119.917 120.400 0.069 0.000 3.496 120 D HA 0.088 4.728 4.640 -0.000 0.000 0.225 120 D C -2.728 173.634 176.300 0.102 0.000 1.490 120 D CA -0.640 53.405 54.000 0.075 0.000 1.147 120 D CB 0.305 41.140 40.800 0.057 0.000 1.335 120 D HN 0.156 nan 8.370 nan 0.000 0.720 121 P HA 0.382 nan 4.420 nan 0.000 0.266 121 P C -0.714 176.730 177.300 0.240 0.000 1.193 121 P CA 0.068 63.366 63.100 0.331 0.000 0.770 121 P CB 1.246 33.234 31.700 0.479 0.000 0.836 122 A N 2.021 125.013 122.820 0.288 0.000 2.590 122 A HA 0.493 4.813 4.320 -0.000 0.000 0.294 122 A C -1.544 175.858 177.584 -0.303 0.000 1.046 122 A CA -0.565 51.392 52.037 -0.134 0.000 0.684 122 A CB 1.028 19.830 19.000 -0.329 0.000 1.279 122 A HN 0.251 nan 8.150 nan 0.000 0.415 123 V N 2.017 121.605 119.914 -0.543 0.000 2.448 123 V HA 0.612 4.732 4.120 -0.000 0.000 0.295 123 V C -1.374 174.404 176.094 -0.527 0.000 1.025 123 V CA -0.337 61.659 62.300 -0.507 0.000 0.859 123 V CB 1.135 32.685 31.823 -0.454 0.000 0.988 123 V HN 0.728 nan 8.190 nan 0.000 0.431 124 Y N 2.409 122.687 120.300 -0.036 0.000 2.429 124 Y HA 0.544 5.094 4.550 -0.000 0.000 0.342 124 Y C 0.202 176.104 175.900 0.003 0.000 1.004 124 Y CA -0.870 57.224 58.100 -0.010 0.000 1.075 124 Y CB 1.661 40.128 38.460 0.011 0.000 1.214 124 Y HN 0.567 nan 8.280 nan 0.000 0.455 125 Q N 3.279 123.185 119.800 0.177 0.000 2.257 125 Q HA 0.624 4.964 4.340 -0.000 0.000 0.255 125 Q C -1.638 174.439 176.000 0.128 0.000 0.920 125 Q CA -0.474 55.406 55.803 0.127 0.000 0.927 125 Q CB 0.832 29.621 28.738 0.085 0.000 1.229 125 Q HN 0.736 nan 8.270 nan 0.000 0.433 126 L N 3.489 124.789 121.223 0.129 0.000 2.334 126 L HA 0.635 4.975 4.340 -0.000 0.000 0.273 126 L C -0.194 176.727 176.870 0.085 0.000 1.013 126 L CA -0.979 53.918 54.840 0.095 0.000 0.816 126 L CB 1.881 43.996 42.059 0.094 0.000 1.278 126 L HN 0.609 nan 8.230 nan 0.000 0.431 127 R N 0.342 120.876 120.500 0.056 0.000 2.598 127 R HA 0.274 4.614 4.340 -0.000 0.000 0.279 127 R C -0.741 175.579 176.300 0.032 0.000 0.984 127 R CA -0.945 55.184 56.100 0.049 0.000 0.999 127 R CB 1.359 31.681 30.300 0.037 0.000 1.114 127 R HN 0.496 nan 8.270 nan 0.000 0.493 128 D N 0.721 121.138 120.400 0.029 0.000 2.424 128 D HA -0.047 4.593 4.640 -0.000 0.000 0.244 128 D C 0.970 177.273 176.300 0.005 0.000 1.134 128 D CA 0.241 54.247 54.000 0.011 0.000 0.881 128 D CB 1.237 42.043 40.800 0.010 0.000 1.191 128 D HN 0.596 nan 8.370 nan 0.000 0.445 129 S N 3.807 119.505 115.700 -0.003 0.000 2.370 129 S HA -0.153 4.317 4.470 -0.000 0.000 0.226 129 S C 0.890 175.488 174.600 -0.003 0.000 1.033 129 S CA 0.891 59.088 58.200 -0.005 0.000 1.011 129 S CB 0.050 63.243 63.200 -0.011 0.000 0.852 129 S HN 0.425 nan 8.310 nan 0.000 0.457 130 K N 2.650 123.047 120.400 -0.005 0.000 2.183 130 K HA 0.315 4.635 4.320 -0.000 0.000 0.274 130 K C -0.323 176.278 176.600 0.002 0.000 1.009 130 K CA -0.143 56.142 56.287 -0.003 0.000 0.888 130 K CB 1.394 33.889 32.500 -0.007 0.000 1.078 130 K HN 0.483 nan 8.250 nan 0.000 0.459 131 S N 1.694 117.397 115.700 0.005 0.000 2.811 131 S HA -0.009 4.461 4.470 -0.000 0.000 0.325 131 S C 0.086 174.693 174.600 0.011 0.000 1.224 131 S CA -0.363 57.842 58.200 0.009 0.000 1.125 131 S CB -0.340 62.865 63.200 0.009 0.000 0.867 131 S HN 0.618 nan 8.310 nan 0.000 0.512 132 S N 1.005 116.715 115.700 0.016 0.000 2.688 132 S HA 0.519 4.989 4.470 -0.000 0.000 0.275 132 S C -0.836 173.782 174.600 0.030 0.000 1.175 132 S CA -0.956 57.256 58.200 0.019 0.000 0.818 132 S CB 1.299 64.508 63.200 0.015 0.000 1.157 132 S HN 0.506 nan 8.310 nan 0.000 0.482 133 D N 0.449 120.870 120.400 0.035 0.000 2.402 133 D HA 0.273 4.913 4.640 -0.000 0.000 0.216 133 D C -0.370 175.969 176.300 0.065 0.000 1.128 133 D CA 0.084 54.112 54.000 0.048 0.000 0.833 133 D CB 0.395 41.221 40.800 0.043 0.000 0.971 133 D HN 0.396 nan 8.370 nan 0.000 0.503 134 K N 0.527 120.965 120.400 0.062 0.000 2.166 134 K HA 0.568 4.888 4.320 -0.000 0.000 0.245 134 K C 0.169 176.831 176.600 0.103 0.000 0.967 134 K CA -0.568 55.769 56.287 0.082 0.000 0.863 134 K CB 2.137 34.672 32.500 0.058 0.000 1.107 134 K HN -0.052 nan 8.250 nan 0.000 0.436 135 S N -1.014 114.784 115.700 0.163 0.000 2.688 135 S HA 0.694 5.164 4.470 -0.000 0.000 0.275 135 S C -1.003 173.775 174.600 0.297 0.000 1.175 135 S CA -0.906 57.407 58.200 0.189 0.000 0.818 135 S CB 1.170 64.484 63.200 0.190 0.000 1.157 135 S HN 0.456 nan 8.310 nan 0.000 0.482 136 V N -2.594 117.494 119.914 0.289 0.000 2.971 136 V HA 0.835 4.955 4.120 -0.000 0.000 0.309 136 V C -0.673 175.623 176.094 0.337 0.000 1.130 136 V CA -0.871 61.668 62.300 0.398 0.000 0.964 136 V CB 0.799 32.807 31.823 0.307 0.000 1.029 136 V HN 1.202 nan 8.190 nan 0.000 0.427 137 c N 4.231 123.069 118.600 0.397 0.000 2.355 137 c HA 0.854 5.424 4.570 -0.000 0.000 0.332 137 c C -0.270 173.951 174.090 0.218 0.000 1.255 137 c CA -0.383 56.085 56.329 0.232 0.000 1.792 137 c CB 0.706 43.303 42.510 0.146 0.000 2.300 137 c HN 0.951 nan 8.230 nan 0.000 0.515 138 L N 4.037 125.308 121.223 0.082 0.000 2.356 138 L HA 0.696 5.036 4.340 -0.000 0.000 0.277 138 L C -1.084 175.737 176.870 -0.082 0.000 0.996 138 L CA -0.261 54.623 54.840 0.073 0.000 0.822 138 L CB 0.921 43.092 42.059 0.186 0.000 1.256 138 L HN 0.603 nan 8.230 nan 0.000 0.413 139 F N 4.461 124.168 119.950 -0.405 0.000 2.420 139 F HA 0.830 5.357 4.527 -0.000 0.000 0.342 139 F C -0.426 175.413 175.800 0.065 0.000 1.113 139 F CA -0.454 57.356 58.000 -0.317 0.000 1.059 139 F CB 1.235 39.921 39.000 -0.524 0.000 1.128 139 F HN 0.675 nan 8.300 nan 0.000 0.475 140 T N 3.343 117.922 114.554 0.042 0.000 2.778 140 T HA 0.278 4.628 4.350 -0.000 0.000 0.293 140 T C -1.316 173.064 174.700 -0.533 0.000 1.144 140 T CA -0.841 61.016 62.100 -0.405 0.000 1.010 140 T CB 1.458 70.277 68.868 -0.082 0.000 1.325 140 T HN 0.491 nan 8.240 nan 0.000 0.515 141 D N 1.045 121.077 120.400 -0.613 0.000 2.697 141 D HA -0.142 4.498 4.640 -0.000 0.000 0.235 141 D C -0.549 175.580 176.300 -0.285 0.000 1.167 141 D CA 0.853 54.648 54.000 -0.340 0.000 0.656 141 D CB -1.422 39.367 40.800 -0.018 0.000 1.025 141 D HN 0.433 nan 8.370 nan 0.000 0.419 142 F N -0.758 119.059 119.950 -0.221 0.000 2.538 142 F HA 0.516 5.043 4.527 -0.000 0.000 0.325 142 F C 0.400 176.111 175.800 -0.148 0.000 1.066 142 F CA -2.260 55.624 58.000 -0.193 0.000 0.946 142 F CB 0.577 39.328 39.000 -0.415 0.000 1.199 142 F HN -0.260 nan 8.300 nan 0.000 0.473 143 D N -0.157 120.357 120.400 0.191 0.000 2.423 143 D HA 0.122 4.762 4.640 -0.000 0.000 0.238 143 D C 0.845 177.193 176.300 0.079 0.000 1.142 143 D CA -0.185 53.879 54.000 0.106 0.000 0.884 143 D CB 0.841 41.693 40.800 0.086 0.000 1.199 143 D HN 0.522 nan 8.370 nan 0.000 0.438 144 S N 1.021 116.717 115.700 -0.007 0.000 2.387 144 S HA -0.274 4.196 4.470 -0.000 0.000 0.230 144 S C 1.669 176.041 174.600 -0.380 0.000 1.035 144 S CA 1.239 59.293 58.200 -0.244 0.000 1.014 144 S CB -0.389 62.732 63.200 -0.132 0.000 0.836 144 S HN 0.594 nan 8.310 nan 0.000 0.466 145 Q N 0.724 120.477 119.800 -0.078 0.000 2.308 145 Q HA -0.061 4.279 4.340 -0.000 0.000 0.209 145 Q C 0.314 176.261 176.000 -0.088 0.000 0.985 145 Q CA 0.684 56.486 55.803 -0.002 0.000 0.881 145 Q CB -0.574 28.216 28.738 0.086 0.000 0.917 145 Q HN 0.424 nan 8.270 nan 0.000 0.443 146 T N 2.065 116.535 114.554 -0.141 0.000 2.930 146 T HA 0.088 4.438 4.350 -0.000 0.000 0.306 146 T C 0.070 174.613 174.700 -0.262 0.000 1.045 146 T CA -0.141 61.851 62.100 -0.180 0.000 1.134 146 T CB 0.387 69.089 68.868 -0.277 0.000 0.961 146 T HN 0.135 nan 8.240 nan 0.000 0.545 147 N N 1.702 120.298 118.700 -0.173 0.000 2.362 147 N HA 0.352 5.092 4.740 -0.000 0.000 0.298 147 N C -0.978 174.449 175.510 -0.139 0.000 1.048 147 N CA -0.518 52.446 53.050 -0.143 0.000 0.858 147 N CB 1.993 40.446 38.487 -0.056 0.000 1.218 147 N HN 0.244 nan 8.380 nan 0.000 0.488 148 V N 2.021 121.852 119.914 -0.137 0.000 2.320 148 V HA 0.109 4.229 4.120 -0.000 0.000 0.265 148 V C 0.649 176.688 176.094 -0.091 0.000 1.048 148 V CA -0.673 61.566 62.300 -0.102 0.000 0.865 148 V CB 0.027 31.799 31.823 -0.084 0.000 1.043 148 V HN 0.732 nan 8.190 nan 0.000 0.474 149 S N 4.833 120.476 115.700 -0.095 0.000 2.568 149 S HA 0.300 4.770 4.470 -0.000 0.000 0.282 149 S C -0.211 174.303 174.600 -0.145 0.000 1.338 149 S CA -0.631 57.509 58.200 -0.099 0.000 1.045 149 S CB 0.526 63.672 63.200 -0.090 0.000 0.873 149 S HN 0.733 nan 8.310 nan 0.000 0.516 150 Q N 1.430 121.159 119.800 -0.118 0.000 2.257 150 Q HA 0.326 4.666 4.340 -0.000 0.000 0.255 150 Q C 1.481 177.393 176.000 -0.147 0.000 0.920 150 Q CA -0.207 55.515 55.803 -0.134 0.000 0.927 150 Q CB 1.549 30.234 28.738 -0.088 0.000 1.229 150 Q HN 0.960 nan 8.270 nan 0.000 0.433 151 S N 3.588 119.175 115.700 -0.189 0.000 2.425 151 S HA -0.397 4.073 4.470 -0.000 0.000 0.256 151 S C 0.773 175.288 174.600 -0.141 0.000 1.101 151 S CA 2.061 60.149 58.200 -0.187 0.000 1.188 151 S CB -0.385 62.670 63.200 -0.241 0.000 1.085 151 S HN 0.879 nan 8.310 nan 0.000 0.439 152 K N 0.337 120.660 120.400 -0.128 0.000 3.426 152 K HA -0.142 4.178 4.320 -0.000 0.000 0.315 152 K C -1.270 175.267 176.600 -0.105 0.000 1.293 152 K CA 1.350 57.579 56.287 -0.098 0.000 0.955 152 K CB -1.580 30.874 32.500 -0.077 0.000 1.238 152 K HN 0.665 nan 8.250 nan 0.000 0.441 153 D N 0.493 120.809 120.400 -0.140 0.000 2.477 153 D HA 0.083 4.723 4.640 -0.000 0.000 0.239 153 D C 0.744 176.922 176.300 -0.204 0.000 1.102 153 D CA 0.049 53.964 54.000 -0.142 0.000 0.901 153 D CB 1.650 42.374 40.800 -0.126 0.000 1.026 153 D HN 0.019 nan 8.370 nan 0.000 0.515 154 S N 2.459 118.061 115.700 -0.163 0.000 2.465 154 S HA -0.275 4.195 4.470 -0.000 0.000 0.263 154 S C 1.034 175.460 174.600 -0.290 0.000 1.135 154 S CA 1.720 59.814 58.200 -0.176 0.000 1.118 154 S CB 0.017 63.155 63.200 -0.103 0.000 0.994 154 S HN 0.382 nan 8.310 nan 0.000 0.455 155 D N 0.024 120.248 120.400 -0.294 0.000 2.339 155 D HA 0.203 4.843 4.640 -0.000 0.000 0.217 155 D C 0.110 176.039 176.300 -0.619 0.000 1.050 155 D CA 0.175 53.954 54.000 -0.369 0.000 0.856 155 D CB 0.328 41.007 40.800 -0.202 0.000 0.922 155 D HN 0.293 nan 8.370 nan 0.000 0.518 156 V N 1.054 120.580 119.914 -0.648 0.000 2.581 156 V HA 0.288 4.408 4.120 -0.000 0.000 0.303 156 V C -0.868 174.673 176.094 -0.923 0.000 1.041 156 V CA -0.843 61.059 62.300 -0.663 0.000 0.907 156 V CB 1.423 33.076 31.823 -0.283 0.000 0.994 156 V HN -0.067 nan 8.190 nan 0.000 0.442 157 Y N 4.221 124.159 120.300 -0.604 0.000 2.341 157 Y HA 0.733 5.283 4.550 -0.000 0.000 0.338 157 Y C -0.036 175.362 175.900 -0.836 0.000 0.965 157 Y CA -0.918 56.680 58.100 -0.837 0.000 1.108 157 Y CB 1.573 39.179 38.460 -1.423 0.000 1.180 157 Y HN 0.403 nan 8.280 nan 0.000 0.458 158 I N 3.313 123.645 120.570 -0.397 0.000 2.512 158 I HA 0.324 4.493 4.170 -0.000 0.000 0.287 158 I C -0.447 175.586 176.117 -0.140 0.000 1.069 158 I CA -0.875 60.244 61.300 -0.302 0.000 1.056 158 I CB 2.324 40.092 38.000 -0.387 0.000 1.229 158 I HN 0.600 nan 8.210 nan 0.000 0.429 159 T N 0.560 115.124 114.554 0.017 0.000 2.913 159 T HA 0.329 4.679 4.350 -0.000 0.000 0.287 159 T C -0.085 174.668 174.700 0.088 0.000 1.008 159 T CA -0.884 61.281 62.100 0.108 0.000 1.067 159 T CB 1.375 70.387 68.868 0.241 0.000 0.996 159 T HN 0.371 nan 8.240 nan 0.000 0.513 160 D N 1.345 121.791 120.400 0.077 0.000 2.360 160 D HA 0.109 4.749 4.640 -0.000 0.000 0.242 160 D C 0.575 176.938 176.300 0.104 0.000 1.184 160 D CA -0.286 53.752 54.000 0.062 0.000 0.930 160 D CB 0.788 41.622 40.800 0.057 0.000 1.161 160 D HN 0.699 nan 8.370 nan 0.000 0.447 161 K N -0.441 120.009 120.400 0.084 0.000 2.436 161 K HA 0.172 4.492 4.320 -0.000 0.000 0.275 161 K C -0.714 175.944 176.600 0.097 0.000 0.999 161 K CA 0.125 56.495 56.287 0.138 0.000 0.980 161 K CB 0.418 32.989 32.500 0.118 0.000 0.919 161 K HN 0.133 nan 8.250 nan 0.000 0.484 162 T N 2.310 116.919 114.554 0.092 0.000 2.921 162 T HA 0.221 4.571 4.350 -0.000 0.000 0.297 162 T C -1.237 173.458 174.700 -0.007 0.000 1.013 162 T CA -0.871 61.260 62.100 0.051 0.000 0.990 162 T CB 1.724 70.632 68.868 0.066 0.000 1.023 162 T HN 0.542 nan 8.240 nan 0.000 0.447 163 V N 5.129 125.029 119.914 -0.023 0.000 2.539 163 V HA 0.842 4.962 4.120 -0.000 0.000 0.292 163 V C -1.206 174.841 176.094 -0.078 0.000 1.045 163 V CA -0.724 61.528 62.300 -0.082 0.000 0.945 163 V CB 0.926 32.708 31.823 -0.068 0.000 0.993 163 V HN 0.753 nan 8.190 nan 0.000 0.464 164 L N 3.396 124.538 121.223 -0.136 0.000 2.388 164 L HA 0.854 5.194 4.340 -0.000 0.000 0.264 164 L C -0.959 175.806 176.870 -0.175 0.000 0.998 164 L CA -0.658 54.111 54.840 -0.118 0.000 0.817 164 L CB 1.733 43.731 42.059 -0.101 0.000 1.338 164 L HN 0.585 nan 8.230 nan 0.000 0.414 165 D N 2.274 122.604 120.400 -0.117 0.000 2.492 165 D HA 0.546 5.186 4.640 -0.000 0.000 0.248 165 D C -0.962 175.300 176.300 -0.064 0.000 1.101 165 D CA -0.306 53.624 54.000 -0.117 0.000 0.840 165 D CB 1.466 42.227 40.800 -0.066 0.000 1.209 165 D HN 0.695 nan 8.370 nan 0.000 0.524 166 M N 4.344 123.915 119.600 -0.048 0.000 2.852 166 M HA 0.293 4.773 4.480 -0.000 0.000 0.321 166 M C 1.377 177.706 176.300 0.049 0.000 1.337 166 M CA -0.417 54.899 55.300 0.027 0.000 1.406 166 M CB 0.767 33.428 32.600 0.102 0.000 1.152 166 M HN 0.333 nan 8.290 nan 0.000 0.508 167 R N 0.450 120.966 120.500 0.027 0.000 2.133 167 R HA -0.205 4.135 4.340 -0.000 0.000 0.245 167 R C 2.353 178.677 176.300 0.039 0.000 1.137 167 R CA 2.240 58.358 56.100 0.030 0.000 0.947 167 R CB -0.755 29.557 30.300 0.019 0.000 0.865 167 R HN 0.734 nan 8.270 nan 0.000 0.437 168 S N 0.908 116.630 115.700 0.035 0.000 2.389 168 S HA -0.233 4.237 4.470 -0.000 0.000 0.231 168 S C 1.850 176.475 174.600 0.040 0.000 1.052 168 S CA 1.863 60.083 58.200 0.032 0.000 1.053 168 S CB -0.311 62.906 63.200 0.028 0.000 0.886 168 S HN 0.328 nan 8.310 nan 0.000 0.456 169 M N 0.979 120.617 119.600 0.063 0.000 2.371 169 M HA 0.247 4.727 4.480 -0.000 0.000 0.246 169 M C 0.302 176.661 176.300 0.099 0.000 1.103 169 M CA 0.250 55.593 55.300 0.072 0.000 1.010 169 M CB 0.004 32.656 32.600 0.088 0.000 1.457 169 M HN 0.187 nan 8.290 nan 0.000 0.486 170 D N 1.480 121.938 120.400 0.096 0.000 2.723 170 D HA -0.228 4.412 4.640 -0.000 0.000 0.236 170 D C -1.277 175.130 176.300 0.178 0.000 1.138 170 D CA 0.662 54.721 54.000 0.097 0.000 0.676 170 D CB -0.589 40.251 40.800 0.067 0.000 1.069 170 D HN 0.282 nan 8.370 nan 0.000 0.430 171 F N 1.089 121.034 119.950 -0.009 0.000 2.532 171 F HA 0.599 5.126 4.527 -0.000 0.000 0.321 171 F C -0.750 175.039 175.800 -0.018 0.000 1.089 171 F CA -0.778 57.213 58.000 -0.015 0.000 0.926 171 F CB 1.305 40.293 39.000 -0.019 0.000 1.168 171 F HN -0.155 nan 8.300 nan 0.000 0.459 172 K N 4.004 124.057 120.400 -0.579 0.000 2.507 172 K HA 0.554 4.874 4.320 -0.000 0.000 0.252 172 K C -1.456 174.596 176.600 -0.913 0.000 0.943 172 K CA -0.768 55.136 56.287 -0.638 0.000 0.808 172 K CB 2.003 34.365 32.500 -0.231 0.000 1.142 172 K HN 0.650 nan 8.250 nan 0.000 0.426 173 S N 1.874 117.041 115.700 -0.887 0.000 2.538 173 S HA 0.455 4.925 4.470 -0.000 0.000 0.288 173 S C -0.450 173.883 174.600 -0.446 0.000 1.108 173 S CA -1.111 56.708 58.200 -0.636 0.000 0.971 173 S CB 1.198 64.039 63.200 -0.599 0.000 1.041 173 S HN 0.431 nan 8.310 nan 0.000 0.483 174 N N 1.719 120.116 118.700 -0.504 0.000 2.408 174 N HA 0.686 5.426 4.740 -0.000 0.000 0.260 174 N C -0.481 174.613 175.510 -0.694 0.000 1.242 174 N CA -0.307 52.445 53.050 -0.495 0.000 0.959 174 N CB 1.238 39.472 38.487 -0.422 0.000 1.201 174 N HN 1.007 nan 8.380 nan 0.000 0.511 175 S N -2.277 113.237 115.700 -0.311 0.000 2.604 175 S HA 0.613 5.083 4.470 -0.000 0.000 0.296 175 S C -1.516 173.225 174.600 0.234 0.000 1.097 175 S CA -1.188 56.947 58.200 -0.108 0.000 0.883 175 S CB 0.459 63.597 63.200 -0.103 0.000 1.081 175 S HN 0.770 nan 8.310 nan 0.000 0.448 176 A N 2.119 125.197 122.820 0.430 0.000 2.374 176 A HA 0.945 5.265 4.320 -0.000 0.000 0.317 176 A C -0.474 177.502 177.584 0.654 0.000 1.094 176 A CA -0.894 51.452 52.037 0.515 0.000 0.765 176 A CB 1.492 20.860 19.000 0.613 0.000 1.268 176 A HN 1.341 nan 8.150 nan 0.000 0.438 177 V N -0.181 120.096 119.914 0.606 0.000 3.103 177 V HA 0.963 5.083 4.120 -0.000 0.000 0.318 177 V C 0.351 176.867 176.094 0.703 0.000 1.114 177 V CA -0.058 62.648 62.300 0.678 0.000 1.020 177 V CB 1.693 33.845 31.823 0.548 0.000 1.085 177 V HN 1.697 nan 8.190 nan 0.000 0.446 178 A N 1.195 124.481 122.820 0.777 0.000 2.605 178 A HA 0.923 5.243 4.320 -0.000 0.000 0.294 178 A C -1.974 176.069 177.584 0.766 0.000 1.062 178 A CA -0.512 51.824 52.037 0.499 0.000 0.682 178 A CB 1.601 20.829 19.000 0.380 0.000 1.278 178 A HN 1.746 nan 8.150 nan 0.000 0.410 179 W N -0.209 121.303 121.300 0.353 0.000 3.057 179 W HA 0.797 5.457 4.660 -0.000 0.000 0.328 179 W C -0.591 175.819 176.519 -0.181 0.000 1.232 179 W CA -0.036 57.421 57.345 0.188 0.000 1.187 179 W CB 0.583 30.142 29.460 0.165 0.000 1.417 179 W HN 1.250 nan 8.180 nan 0.000 0.569 180 S N -0.336 115.057 115.700 -0.511 0.000 2.880 180 S HA 0.468 4.938 4.470 -0.000 0.000 0.308 180 S C -1.234 173.228 174.600 -0.230 0.000 1.195 180 S CA -0.825 57.036 58.200 -0.566 0.000 0.866 180 S CB 0.905 63.420 63.200 -1.141 0.000 1.254 180 S HN 0.515 nan 8.310 nan 0.000 0.571 181 N N 1.582 120.178 118.700 -0.174 0.000 2.920 181 N HA 0.395 5.135 4.740 -0.000 0.000 0.310 181 N C -0.315 175.168 175.510 -0.045 0.000 1.384 181 N CA -0.291 52.734 53.050 -0.042 0.000 1.083 181 N CB 0.321 38.813 38.487 0.009 0.000 1.389 181 N HN 0.606 nan 8.380 nan 0.000 0.521 182 K N -0.526 119.838 120.400 -0.059 0.000 1.279 182 K HA -0.330 3.990 4.320 -0.000 0.000 0.731 182 K C -0.118 176.517 176.600 0.059 0.000 1.968 182 K CA 0.838 57.150 56.287 0.041 0.000 1.135 182 K CB -1.012 31.518 32.500 0.051 0.000 2.074 182 K HN 0.335 nan 8.250 nan 0.000 0.473 183 S N -1.243 114.508 115.700 0.085 0.000 4.001 183 S HA -0.199 4.271 4.470 -0.000 0.000 0.628 183 S C -0.971 173.701 174.600 0.119 0.000 2.073 183 S CA 0.709 58.957 58.200 0.079 0.000 3.995 183 S CB -0.975 62.253 63.200 0.048 0.000 0.226 183 S HN 0.753 nan 8.310 nan 0.000 0.729 184 D N 2.012 122.476 120.400 0.107 0.000 2.736 184 D HA 0.388 5.028 4.640 -0.000 0.000 0.228 184 D C -0.739 175.691 176.300 0.216 0.000 1.077 184 D CA 0.640 54.709 54.000 0.116 0.000 1.096 184 D CB -0.797 40.047 40.800 0.074 0.000 1.138 184 D HN 0.217 nan 8.370 nan 0.000 0.461 185 F N 1.004 120.967 119.950 0.021 0.000 2.529 185 F HA 0.539 5.066 4.527 -0.000 0.000 0.320 185 F C -1.053 174.770 175.800 0.040 0.000 1.118 185 F CA -1.139 56.880 58.000 0.032 0.000 0.915 185 F CB 1.761 40.791 39.000 0.050 0.000 1.161 185 F HN 0.056 nan 8.300 nan 0.000 0.445 186 A N 3.395 125.918 122.820 -0.494 0.000 2.540 186 A HA 0.413 4.733 4.320 -0.000 0.000 0.297 186 A C 0.075 177.381 177.584 -0.463 0.000 1.056 186 A CA -0.561 51.259 52.037 -0.361 0.000 0.700 186 A CB 0.429 19.337 19.000 -0.153 0.000 1.280 186 A HN 0.866 nan 8.150 nan 0.000 0.398 187 c N 1.256 119.659 118.600 -0.329 0.000 2.399 187 c HA 0.024 4.594 4.570 -0.000 0.000 0.296 187 c C 2.790 176.770 174.090 -0.183 0.000 1.415 187 c CA 1.705 57.892 56.329 -0.237 0.000 1.798 187 c CB -1.747 40.678 42.510 -0.141 0.000 1.802 187 c HN 0.943 nan 8.230 nan 0.000 0.549 188 A N 1.603 124.323 122.820 -0.166 0.000 1.840 188 A HA -0.109 4.211 4.320 -0.000 0.000 0.214 188 A C 2.040 179.558 177.584 -0.110 0.000 1.198 188 A CA 1.456 53.417 52.037 -0.127 0.000 0.608 188 A CB -0.529 18.412 19.000 -0.099 0.000 0.839 188 A HN 0.626 nan 8.150 nan 0.000 0.443 189 N N 0.826 119.458 118.700 -0.114 0.000 2.244 189 N HA 0.000 4.740 4.740 -0.000 0.000 0.183 189 N C 1.076 176.549 175.510 -0.061 0.000 1.016 189 N CA 0.937 53.939 53.050 -0.080 0.000 0.866 189 N CB -0.664 37.782 38.487 -0.068 0.000 0.980 189 N HN 0.491 nan 8.380 nan 0.000 0.430 190 A N 0.383 123.154 122.820 -0.082 0.000 2.429 190 A HA 0.218 4.538 4.320 -0.000 0.000 0.242 190 A C -0.012 177.673 177.584 0.167 0.000 1.088 190 A CA -0.250 51.804 52.037 0.028 0.000 0.784 190 A CB -0.450 18.576 19.000 0.043 0.000 1.038 190 A HN 0.296 nan 8.150 nan 0.000 0.501 191 F N -1.101 118.798 119.950 -0.087 0.000 3.090 191 F HA -0.194 4.333 4.527 -0.000 0.000 0.282 191 F C 0.262 175.972 175.800 -0.150 0.000 0.923 191 F CA 1.256 59.191 58.000 -0.108 0.000 0.977 191 F CB -1.691 37.212 39.000 -0.162 0.000 0.954 191 F HN 0.568 nan 8.300 nan 0.000 0.695 192 N N 2.328 121.022 118.700 -0.010 0.000 2.678 192 N HA 0.254 4.994 4.740 -0.000 0.000 0.231 192 N C -0.011 175.470 175.510 -0.049 0.000 1.038 192 N CA -0.304 52.722 53.050 -0.039 0.000 0.932 192 N CB 0.249 38.709 38.487 -0.044 0.000 1.176 192 N HN 0.194 nan 8.380 nan 0.000 0.511 193 N N 0.000 118.672 118.700 -0.046 0.000 1.763 193 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 193 N CA 0.000 53.024 53.050 -0.043 0.000 0.885 193 N CB 0.000 38.465 38.487 -0.037 0.000 1.341 193 N HN 0.000 nan 8.380 nan 0.000 0.667