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 2wrq_1_I DATA FIRST_RESID 2 DATA SEQUENCE EQYYGTGRRK EAVARVFLRP GNGKVTVNGQ DFNEYFQGLV RAVAALEPLR DATA SEQUENCE AVDALGHFDA YITVRGGGKS GQIDAIKLGI ARALVQYNPD YRAKLKPLGF DATA SEQUENCE LTRDARVVER KKYGKHKARR APQYSKR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.716 176.600 0.194 0.000 1.382 2 E CA 0.000 56.536 56.400 0.226 0.000 0.976 2 E CB 0.000 29.793 29.700 0.155 0.000 0.812 3 Q N 0.806 120.745 119.800 0.231 0.000 2.374 3 Q HA 0.255 4.595 4.340 -0.000 0.000 0.250 3 Q C -1.868 174.184 176.000 0.086 0.000 0.918 3 Q CA -0.652 55.268 55.803 0.195 0.000 0.778 3 Q CB 0.945 29.836 28.738 0.255 0.000 1.328 3 Q HN 0.028 nan 8.270 nan 0.000 0.445 4 Y N 2.227 122.230 120.300 -0.495 0.000 2.442 4 Y HA 0.189 4.739 4.550 -0.000 0.000 0.330 4 Y C -0.368 175.520 175.900 -0.020 0.000 1.129 4 Y CA -0.012 57.774 58.100 -0.525 0.000 1.365 4 Y CB 0.246 38.454 38.460 -0.421 0.000 1.233 4 Y HN 0.491 nan 8.280 nan 0.000 0.529 5 Y N 0.815 121.181 120.300 0.110 0.000 2.536 5 Y HA 0.824 5.374 4.550 -0.000 0.000 0.347 5 Y C -0.342 175.503 175.900 -0.091 0.000 1.000 5 Y CA -1.217 56.809 58.100 -0.124 0.000 1.051 5 Y CB 2.432 40.788 38.460 -0.174 0.000 1.259 5 Y HN 0.654 nan 8.280 nan 0.000 0.468 6 G N 2.876 110.606 108.800 -1.784 0.000 2.455 6 G HA2 0.381 4.341 3.960 -0.000 0.000 0.298 6 G HA3 0.381 4.341 3.960 -0.000 0.000 0.298 6 G C -1.152 173.107 174.900 -1.068 0.000 1.349 6 G CA -0.648 43.811 45.100 -1.069 0.000 1.220 6 G HN 0.694 nan 8.290 nan 0.000 0.598 7 T N 0.343 114.556 114.554 -0.568 0.000 2.681 7 T HA 0.653 5.003 4.350 -0.000 0.000 0.333 7 T C 0.806 175.431 174.700 -0.125 0.000 1.049 7 T CA 0.611 62.629 62.100 -0.137 0.000 1.002 7 T CB 1.044 69.984 68.868 0.121 0.000 1.161 7 T HN 1.740 nan 8.240 nan 0.000 0.519 8 G N 0.049 108.826 108.800 -0.040 0.000 2.093 8 G HA2 0.475 4.435 3.960 -0.000 0.000 0.298 8 G HA3 0.475 4.435 3.960 -0.000 0.000 0.298 8 G C -1.476 173.417 174.900 -0.011 0.000 1.713 8 G CA -0.956 44.120 45.100 -0.040 0.000 0.907 8 G HN 0.565 nan 8.290 nan 0.000 0.702 9 R N 1.209 121.702 120.500 -0.011 0.000 2.744 9 R HA 0.699 5.039 4.340 -0.000 0.000 0.279 9 R C -0.313 175.978 176.300 -0.016 0.000 0.977 9 R CA -1.073 55.025 56.100 -0.003 0.000 0.906 9 R CB 2.296 32.600 30.300 0.007 0.000 1.197 9 R HN 0.286 nan 8.270 nan 0.000 0.463 10 R N 2.444 122.936 120.500 -0.014 0.000 2.711 10 R HA 0.126 4.466 4.340 -0.000 0.000 0.350 10 R C -1.352 174.938 176.300 -0.016 0.000 1.146 10 R CA -0.222 55.864 56.100 -0.024 0.000 1.190 10 R CB 0.136 30.413 30.300 -0.037 0.000 1.312 10 R HN 0.762 nan 8.270 nan 0.000 0.635 11 K N 1.824 122.219 120.400 -0.008 0.000 5.472 11 K HA -0.121 4.199 4.320 -0.000 0.000 0.892 11 K C -0.176 176.425 176.600 0.002 0.000 1.918 11 K CA 0.858 57.143 56.287 -0.004 0.000 1.518 11 K CB -0.087 32.407 32.500 -0.009 0.000 2.620 11 K HN 0.448 nan 8.250 nan 0.000 0.228 12 E N -1.893 118.311 120.200 0.006 0.000 3.540 12 E HA -0.300 4.050 4.350 -0.000 0.000 0.294 12 E C -0.110 176.501 176.600 0.019 0.000 0.793 12 E CA 2.080 58.487 56.400 0.012 0.000 0.971 12 E CB -1.293 28.413 29.700 0.009 0.000 1.493 12 E HN 0.736 nan 8.360 nan 0.000 0.464 13 A N 1.091 123.921 122.820 0.018 0.000 2.276 13 A HA 0.558 4.878 4.320 -0.000 0.000 0.316 13 A C 0.021 177.624 177.584 0.033 0.000 1.229 13 A CA -0.421 51.633 52.037 0.029 0.000 0.851 13 A CB 1.345 20.360 19.000 0.024 0.000 1.165 13 A HN -0.008 nan 8.150 nan 0.000 0.513 14 V N 1.613 121.554 119.914 0.046 0.000 2.448 14 V HA 0.746 4.866 4.120 -0.000 0.000 0.295 14 V C 0.221 176.354 176.094 0.065 0.000 1.025 14 V CA -0.232 62.099 62.300 0.051 0.000 0.859 14 V CB 1.486 33.342 31.823 0.055 0.000 0.988 14 V HN 1.214 nan 8.190 nan 0.000 0.431 15 A N 5.217 128.072 122.820 0.059 0.000 2.375 15 A HA 0.700 5.020 4.320 -0.000 0.000 0.291 15 A C -0.264 177.351 177.584 0.051 0.000 1.160 15 A CA -0.720 51.358 52.037 0.067 0.000 0.747 15 A CB 0.910 19.954 19.000 0.073 0.000 1.170 15 A HN 0.777 nan 8.150 nan 0.000 0.458 16 R N 0.961 121.521 120.500 0.101 0.000 2.441 16 R HA 0.569 4.909 4.340 -0.000 0.000 0.284 16 R C -0.937 175.392 176.300 0.048 0.000 1.070 16 R CA -0.208 55.976 56.100 0.141 0.000 1.047 16 R CB 1.395 31.944 30.300 0.414 0.000 1.016 16 R HN 0.453 nan 8.270 nan 0.000 0.477 17 V N 4.220 123.980 119.914 -0.257 0.000 2.638 17 V HA 0.495 4.615 4.120 -0.000 0.000 0.306 17 V C -1.047 174.808 176.094 -0.398 0.000 1.052 17 V CA -0.731 61.451 62.300 -0.196 0.000 0.885 17 V CB 1.660 33.348 31.823 -0.225 0.000 0.999 17 V HN 0.533 nan 8.190 nan 0.000 0.424 18 F N 4.102 124.113 119.950 0.101 0.000 2.565 18 F HA 0.746 5.274 4.527 -0.000 0.000 0.313 18 F C -0.351 175.531 175.800 0.138 0.000 1.091 18 F CA -0.906 57.212 58.000 0.198 0.000 0.915 18 F CB 1.998 41.206 39.000 0.346 0.000 1.208 18 F HN 0.159 nan 8.300 nan 0.000 0.453 19 L N 3.573 124.957 121.223 0.268 0.000 2.377 19 L HA 0.570 4.910 4.340 -0.000 0.000 0.270 19 L C -0.613 176.270 176.870 0.021 0.000 0.991 19 L CA -0.648 54.272 54.840 0.133 0.000 0.851 19 L CB 1.734 43.831 42.059 0.063 0.000 1.218 19 L HN 0.563 nan 8.230 nan 0.000 0.420 20 R N 3.428 123.930 120.500 0.003 0.000 2.239 20 R HA 0.334 4.674 4.340 -0.000 0.000 0.332 20 R C -2.446 173.727 176.300 -0.212 0.000 0.988 20 R CA -1.903 54.152 56.100 -0.075 0.000 0.859 20 R CB 1.124 31.406 30.300 -0.029 0.000 1.148 20 R HN 0.231 nan 8.270 nan 0.000 0.482 21 P HA -0.163 nan 4.420 nan 0.000 0.243 21 P C -0.272 176.792 177.300 -0.394 0.000 1.107 21 P CA 0.862 63.611 63.100 -0.584 0.000 0.848 21 P CB 0.264 31.703 31.700 -0.436 0.000 0.771 22 G N 2.670 111.249 108.800 -0.368 0.000 2.727 22 G HA2 0.331 4.291 3.960 -0.000 0.000 0.289 22 G HA3 0.331 4.291 3.960 -0.000 0.000 0.289 22 G C 0.591 175.355 174.900 -0.226 0.000 1.418 22 G CA -0.641 44.297 45.100 -0.270 0.000 0.818 22 G HN 0.377 nan 8.290 nan 0.000 0.486 23 N N -0.446 118.154 118.700 -0.167 0.000 2.043 23 N HA 0.111 4.851 4.740 -0.000 0.000 0.195 23 N C 1.558 177.048 175.510 -0.032 0.000 1.052 23 N CA 2.979 55.969 53.050 -0.101 0.000 0.891 23 N CB -0.401 38.047 38.487 -0.064 0.000 1.078 23 N HN 1.201 nan 8.380 nan 0.000 0.532 24 G N -1.627 107.166 108.800 -0.011 0.000 3.732 24 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.165 24 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.165 24 G C -0.505 174.399 174.900 0.007 0.000 1.337 24 G CA 0.087 45.197 45.100 0.016 0.000 0.830 24 G HN 0.699 nan 8.290 nan 0.000 0.771 25 K N 0.945 121.350 120.400 0.008 0.000 2.552 25 K HA 0.278 4.598 4.320 -0.000 0.000 0.276 25 K C -0.690 175.921 176.600 0.018 0.000 0.960 25 K CA 0.356 56.655 56.287 0.019 0.000 0.961 25 K CB 0.791 33.306 32.500 0.024 0.000 0.902 25 K HN 0.080 nan 8.250 nan 0.000 0.515 26 V N 1.136 121.070 119.914 0.033 0.000 3.007 26 V HA 0.348 4.468 4.120 -0.000 0.000 0.311 26 V C -0.848 175.305 176.094 0.099 0.000 1.120 26 V CA -0.994 61.329 62.300 0.038 0.000 0.980 26 V CB 2.506 34.284 31.823 -0.075 0.000 1.033 26 V HN 0.993 nan 8.190 nan 0.000 0.429 27 T N 2.258 116.877 114.554 0.108 0.000 2.841 27 T HA 0.635 4.985 4.350 -0.000 0.000 0.285 27 T C -0.762 173.965 174.700 0.044 0.000 0.991 27 T CA -0.447 61.710 62.100 0.096 0.000 0.966 27 T CB 1.604 70.555 68.868 0.139 0.000 0.962 27 T HN 0.390 nan 8.240 nan 0.000 0.438 28 V N 3.824 123.723 119.914 -0.026 0.000 2.409 28 V HA 0.390 4.510 4.120 -0.000 0.000 0.291 28 V C 0.211 176.087 176.094 -0.364 0.000 1.020 28 V CA -1.087 61.132 62.300 -0.136 0.000 0.848 28 V CB 1.021 32.806 31.823 -0.065 0.000 0.990 28 V HN 1.020 nan 8.190 nan 0.000 0.430 29 N N 4.108 122.616 118.700 -0.319 0.000 2.629 29 N HA -0.185 4.555 4.740 -0.000 0.000 0.278 29 N C 1.187 176.541 175.510 -0.260 0.000 1.102 29 N CA 1.194 54.058 53.050 -0.310 0.000 0.759 29 N CB -0.567 37.656 38.487 -0.440 0.000 0.911 29 N HN 1.428 nan 8.380 nan 0.000 0.553 30 G N -0.117 108.622 108.800 -0.103 0.000 2.380 30 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.298 30 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.298 30 G C 0.015 174.859 174.900 -0.093 0.000 0.989 30 G CA 1.116 46.189 45.100 -0.045 0.000 0.836 30 G HN 0.722 nan 8.290 nan 0.000 0.511 31 Q N -0.570 119.137 119.800 -0.155 0.000 2.331 31 Q HA 0.341 4.681 4.340 -0.000 0.000 0.272 31 Q C -1.026 174.936 176.000 -0.064 0.000 1.062 31 Q CA -0.924 54.797 55.803 -0.138 0.000 0.806 31 Q CB 1.401 29.986 28.738 -0.254 0.000 1.312 31 Q HN 0.253 nan 8.270 nan 0.000 0.431 32 D N 3.422 123.826 120.400 0.007 0.000 2.401 32 D HA -0.049 4.591 4.640 -0.000 0.000 0.254 32 D C 0.754 177.132 176.300 0.130 0.000 1.192 32 D CA 0.199 54.247 54.000 0.080 0.000 0.885 32 D CB 0.505 41.351 40.800 0.077 0.000 1.147 32 D HN 0.527 nan 8.370 nan 0.000 0.478 33 F N 5.587 125.545 119.950 0.013 0.000 2.390 33 F HA -0.450 4.077 4.527 -0.000 0.000 0.294 33 F C 1.762 177.616 175.800 0.090 0.000 1.213 33 F CA 2.618 60.656 58.000 0.065 0.000 1.338 33 F CB -1.004 38.077 39.000 0.135 0.000 0.876 33 F HN 0.518 nan 8.300 nan 0.000 0.570 34 N N 0.016 118.853 118.700 0.230 0.000 2.314 34 N HA -0.231 4.509 4.740 -0.000 0.000 0.191 34 N C 1.783 177.310 175.510 0.029 0.000 1.007 34 N CA 1.582 54.691 53.050 0.098 0.000 0.883 34 N CB -0.424 38.168 38.487 0.175 0.000 0.969 34 N HN 0.676 nan 8.380 nan 0.000 0.441 35 E N -0.974 119.244 120.200 0.030 0.000 2.140 35 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 35 E C 1.058 177.652 176.600 -0.010 0.000 0.973 35 E CA 0.221 56.631 56.400 0.016 0.000 0.829 35 E CB -0.054 29.664 29.700 0.030 0.000 0.781 35 E HN 0.458 nan 8.360 nan 0.000 0.466 36 Y N -0.494 119.645 120.300 -0.267 0.000 2.529 36 Y HA 0.090 4.640 4.550 -0.000 0.000 0.290 36 Y C 0.020 175.590 175.900 -0.550 0.000 1.177 36 Y CA 0.723 58.547 58.100 -0.459 0.000 1.305 36 Y CB 0.129 38.181 38.460 -0.680 0.000 1.047 36 Y HN -0.012 nan 8.280 nan 0.000 0.522 37 F N 0.069 119.861 119.950 -0.263 0.000 2.739 37 F HA 0.208 4.735 4.527 -0.000 0.000 0.366 37 F C 0.228 175.882 175.800 -0.243 0.000 1.279 37 F CA -0.687 57.086 58.000 -0.378 0.000 1.151 37 F CB 0.066 38.717 39.000 -0.581 0.000 1.132 37 F HN -0.227 nan 8.300 nan 0.000 0.511 38 Q N 1.132 120.930 119.800 -0.004 0.000 2.286 38 Q HA 0.414 4.754 4.340 -0.000 0.000 0.265 38 Q C 1.008 177.002 176.000 -0.011 0.000 1.080 38 Q CA 1.071 56.872 55.803 -0.003 0.000 0.906 38 Q CB 0.689 29.428 28.738 0.002 0.000 1.227 38 Q HN 0.684 nan 8.270 nan 0.000 0.409 39 G N 3.289 112.081 108.800 -0.014 0.000 2.255 39 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.196 39 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.196 39 G C -0.112 174.765 174.900 -0.039 0.000 0.998 39 G CA -0.351 44.736 45.100 -0.021 0.000 0.656 39 G HN 0.557 nan 8.290 nan 0.000 0.490 40 L N 2.449 123.636 121.223 -0.060 0.000 2.302 40 L HA 0.435 4.775 4.340 -0.000 0.000 0.285 40 L C 0.958 177.773 176.870 -0.091 0.000 1.090 40 L CA -0.845 53.935 54.840 -0.100 0.000 0.866 40 L CB 1.464 43.416 42.059 -0.177 0.000 1.244 40 L HN -0.060 nan 8.230 nan 0.000 0.435 41 V N 3.578 123.455 119.914 -0.062 0.000 2.085 41 V HA 0.049 4.169 4.120 -0.000 0.000 0.282 41 V C 1.201 177.266 176.094 -0.049 0.000 1.787 41 V CA 0.631 62.907 62.300 -0.040 0.000 1.715 41 V CB -1.140 30.668 31.823 -0.024 0.000 1.501 41 V HN 0.885 nan 8.190 nan 0.000 0.506 42 R N 0.406 120.860 120.500 -0.077 0.000 2.700 42 R HA 0.202 4.542 4.340 -0.000 0.000 0.151 42 R C 1.970 178.210 176.300 -0.099 0.000 0.918 42 R CA 0.808 56.859 56.100 -0.081 0.000 1.891 42 R CB -0.278 29.958 30.300 -0.106 0.000 1.667 42 R HN 0.393 nan 8.270 nan 0.000 0.523 43 A N 1.303 124.015 122.820 -0.180 0.000 1.902 43 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 43 A C 1.844 179.472 177.584 0.073 0.000 1.181 43 A CA 1.747 53.641 52.037 -0.238 0.000 0.623 43 A CB -0.813 17.829 19.000 -0.596 0.000 0.818 43 A HN 0.301 nan 8.150 nan 0.000 0.443 44 V N -2.678 117.295 119.914 0.099 0.000 3.207 44 V HA -0.057 4.063 4.120 -0.000 0.000 0.273 44 V C 1.943 178.147 176.094 0.184 0.000 1.182 44 V CA 1.717 64.159 62.300 0.237 0.000 1.186 44 V CB -1.788 30.117 31.823 0.137 0.000 0.801 44 V HN 0.548 nan 8.190 nan 0.000 0.548 45 A N 0.605 123.501 122.820 0.125 0.000 1.901 45 A HA 0.584 4.904 4.320 -0.000 0.000 0.210 45 A C 1.999 179.632 177.584 0.081 0.000 1.208 45 A CA 0.659 52.746 52.037 0.083 0.000 0.644 45 A CB -0.771 18.242 19.000 0.023 0.000 0.863 45 A HN 1.186 nan 8.150 nan 0.000 0.454 46 A N -0.403 122.475 122.820 0.096 0.000 3.078 46 A HA 0.365 4.685 4.320 -0.000 0.000 0.258 46 A C 0.450 178.055 177.584 0.035 0.000 1.971 46 A CA 0.743 52.819 52.037 0.066 0.000 1.524 46 A CB -0.907 18.174 19.000 0.135 0.000 0.871 46 A HN 0.536 nan 8.150 nan 0.000 0.609 47 L N -1.959 119.280 121.223 0.027 0.000 4.747 47 L HA 0.135 4.475 4.340 -0.000 0.000 0.474 47 L C 1.432 178.341 176.870 0.066 0.000 0.968 47 L CA 0.596 55.426 54.840 -0.017 0.000 1.822 47 L CB -0.511 41.493 42.059 -0.091 0.000 1.767 47 L HN 0.309 nan 8.230 nan 0.000 0.617 48 E N 2.299 122.594 120.200 0.157 0.000 2.086 48 E HA -0.171 4.179 4.350 -0.000 0.000 0.200 48 E C -0.684 176.068 176.600 0.253 0.000 1.012 48 E CA 2.640 59.196 56.400 0.261 0.000 0.812 48 E CB -0.878 29.114 29.700 0.487 0.000 0.743 48 E HN 0.359 nan 8.360 nan 0.000 0.453 49 P HA -0.215 nan 4.420 nan 0.000 0.216 49 P C 1.282 178.610 177.300 0.045 0.000 1.157 49 P CA 1.486 64.716 63.100 0.218 0.000 0.880 49 P CB -0.195 31.686 31.700 0.302 0.000 0.791 50 L N -1.391 119.849 121.223 0.028 0.000 2.642 50 L HA -0.063 4.277 4.340 -0.000 0.000 0.236 50 L C 2.179 179.045 176.870 -0.006 0.000 1.169 50 L CA 0.890 55.717 54.840 -0.022 0.000 0.851 50 L CB -0.626 41.402 42.059 -0.051 0.000 0.968 50 L HN -0.070 nan 8.230 nan 0.000 0.453 51 R N -1.222 119.276 120.500 -0.003 0.000 2.468 51 R HA 0.226 4.566 4.340 -0.000 0.000 0.280 51 R C 1.547 177.817 176.300 -0.050 0.000 0.963 51 R CA 0.394 56.487 56.100 -0.012 0.000 1.083 51 R CB 0.404 30.709 30.300 0.008 0.000 1.200 51 R HN 0.197 nan 8.270 nan 0.000 0.541 52 A N 0.418 123.188 122.820 -0.082 0.000 1.970 52 A HA 0.027 4.347 4.320 -0.000 0.000 0.204 52 A C 1.716 179.232 177.584 -0.114 0.000 1.325 52 A CA 0.287 52.250 52.037 -0.124 0.000 0.767 52 A CB 0.121 19.006 19.000 -0.191 0.000 0.949 52 A HN 0.128 nan 8.150 nan 0.000 0.481 53 V N -2.470 117.378 119.914 -0.110 0.000 3.573 53 V HA 0.104 4.224 4.120 -0.000 0.000 0.270 53 V C -0.049 176.031 176.094 -0.023 0.000 1.221 53 V CA 0.515 62.750 62.300 -0.109 0.000 1.163 53 V CB -1.086 30.666 31.823 -0.118 0.000 0.847 53 V HN 0.504 nan 8.190 nan 0.000 0.468 54 D N 0.729 121.119 120.400 -0.017 0.000 2.737 54 D HA -0.235 4.405 4.640 -0.000 0.000 0.233 54 D C 0.973 177.305 176.300 0.054 0.000 1.155 54 D CA 1.124 55.131 54.000 0.012 0.000 0.667 54 D CB -0.867 39.937 40.800 0.005 0.000 1.060 54 D HN 0.812 nan 8.370 nan 0.000 0.427 55 A N -0.082 122.781 122.820 0.072 0.000 2.415 55 A HA 0.240 4.560 4.320 -0.000 0.000 0.248 55 A C 1.862 179.545 177.584 0.164 0.000 1.299 55 A CA -0.222 51.906 52.037 0.152 0.000 0.899 55 A CB -0.018 19.081 19.000 0.166 0.000 0.997 55 A HN 0.376 nan 8.150 nan 0.000 0.506 56 L N -0.653 120.626 121.223 0.093 0.000 2.551 56 L HA 0.019 4.359 4.340 -0.000 0.000 0.230 56 L C 1.043 177.979 176.870 0.110 0.000 1.163 56 L CA 1.078 55.964 54.840 0.078 0.000 0.826 56 L CB 0.084 42.169 42.059 0.043 0.000 0.943 56 L HN 0.348 nan 8.230 nan 0.000 0.452 57 G N -1.463 107.427 108.800 0.150 0.000 3.378 57 G HA2 0.366 4.326 3.960 -0.000 0.000 0.332 57 G HA3 0.366 4.326 3.960 -0.000 0.000 0.332 57 G C -0.330 174.711 174.900 0.235 0.000 1.490 57 G CA -0.126 45.058 45.100 0.141 0.000 1.068 57 G HN 0.390 nan 8.290 nan 0.000 0.492 58 H N 1.329 120.433 119.070 0.057 0.000 2.738 58 H HA -0.104 4.452 4.556 -0.000 0.000 0.246 58 H C -1.347 173.762 175.328 -0.365 0.000 1.213 58 H CA -0.197 55.791 56.048 -0.100 0.000 0.765 58 H CB -0.727 28.988 29.762 -0.078 0.000 1.482 58 H HN 0.452 nan 8.280 nan 0.000 0.341 59 F N 1.465 121.392 119.950 -0.037 0.000 2.617 59 F HA 0.321 4.848 4.527 -0.000 0.000 0.325 59 F C -0.374 175.368 175.800 -0.097 0.000 1.179 59 F CA -0.735 57.200 58.000 -0.109 0.000 0.965 59 F CB 1.473 40.394 39.000 -0.131 0.000 1.232 59 F HN -0.116 nan 8.300 nan 0.000 0.461 60 D N 2.860 123.267 120.400 0.012 0.000 2.232 60 D HA 0.599 5.239 4.640 -0.000 0.000 0.242 60 D C -0.570 175.777 176.300 0.079 0.000 1.093 60 D CA 0.015 54.028 54.000 0.022 0.000 0.845 60 D CB 1.780 42.566 40.800 -0.025 0.000 1.124 60 D HN 0.549 nan 8.370 nan 0.000 0.467 61 A N 2.773 125.648 122.820 0.091 0.000 2.317 61 A HA 0.467 4.787 4.320 -0.000 0.000 0.327 61 A C -1.391 176.320 177.584 0.212 0.000 1.178 61 A CA -0.683 51.436 52.037 0.136 0.000 0.817 61 A CB 0.703 19.741 19.000 0.064 0.000 1.189 61 A HN 0.514 nan 8.150 nan 0.000 0.489 62 Y N 3.406 123.796 120.300 0.151 0.000 2.402 62 Y HA 0.651 5.201 4.550 -0.000 0.000 0.332 62 Y C -0.960 175.093 175.900 0.256 0.000 0.960 62 Y CA -1.208 56.976 58.100 0.140 0.000 1.228 62 Y CB 0.585 39.084 38.460 0.065 0.000 1.120 62 Y HN 0.525 nan 8.280 nan 0.000 0.491 63 I N 5.427 125.879 120.570 -0.196 0.000 2.474 63 I HA 0.421 4.591 4.170 -0.000 0.000 0.294 63 I C -0.495 175.444 176.117 -0.296 0.000 1.005 63 I CA -0.680 60.532 61.300 -0.146 0.000 1.113 63 I CB 2.246 40.266 38.000 0.033 0.000 1.289 63 I HN 0.481 nan 8.210 nan 0.000 0.436 64 T N 5.198 119.646 114.554 -0.176 0.000 2.930 64 T HA 0.301 4.651 4.350 -0.000 0.000 0.313 64 T C -0.560 174.145 174.700 0.008 0.000 1.019 64 T CA -0.266 61.753 62.100 -0.135 0.000 1.004 64 T CB 1.519 70.293 68.868 -0.157 0.000 0.987 64 T HN 0.302 nan 8.240 nan 0.000 0.456 65 V N 3.669 123.605 119.914 0.036 0.000 2.973 65 V HA 0.829 4.949 4.120 -0.000 0.000 0.314 65 V C -0.349 175.790 176.094 0.075 0.000 1.066 65 V CA -0.785 61.569 62.300 0.090 0.000 1.021 65 V CB 1.733 33.657 31.823 0.168 0.000 1.076 65 V HN 0.864 nan 8.190 nan 0.000 0.462 66 R N 2.373 122.921 120.500 0.080 0.000 3.090 66 R HA 0.522 4.862 4.340 -0.000 0.000 0.279 66 R C -0.654 175.683 176.300 0.061 0.000 1.462 66 R CA 0.471 56.611 56.100 0.066 0.000 1.044 66 R CB 0.692 31.024 30.300 0.053 0.000 1.365 66 R HN 1.646 nan 8.270 nan 0.000 0.399 67 G N 1.281 110.119 108.800 0.064 0.000 2.484 67 G HA2 0.383 4.343 3.960 -0.000 0.000 0.685 67 G HA3 0.383 4.343 3.960 -0.000 0.000 0.685 67 G C 0.033 174.961 174.900 0.048 0.000 1.294 67 G CA -0.255 44.875 45.100 0.049 0.000 0.879 67 G HN 1.320 nan 8.290 nan 0.000 0.646 68 G N -0.998 107.822 108.800 0.033 0.000 2.782 68 G HA2 0.520 4.480 3.960 -0.000 0.000 0.228 68 G HA3 0.520 4.480 3.960 -0.000 0.000 0.228 68 G C 0.848 175.762 174.900 0.023 0.000 1.372 68 G CA 0.719 45.833 45.100 0.023 0.000 0.862 68 G HN 2.503 nan 8.290 nan 0.000 0.547 69 G N -0.832 107.972 108.800 0.006 0.000 2.476 69 G HA2 0.587 4.547 3.960 -0.000 0.000 0.286 69 G HA3 0.587 4.547 3.960 -0.000 0.000 0.286 69 G C 0.894 175.786 174.900 -0.013 0.000 1.177 69 G CA 0.685 45.783 45.100 -0.003 0.000 0.870 69 G HN 1.053 nan 8.290 nan 0.000 0.528 70 K N 0.730 121.117 120.400 -0.020 0.000 2.077 70 K HA -0.206 4.114 4.320 -0.000 0.000 0.213 70 K C 2.597 179.107 176.600 -0.150 0.000 1.051 70 K CA 2.456 58.714 56.287 -0.049 0.000 0.929 70 K CB -0.511 31.948 32.500 -0.069 0.000 0.715 70 K HN 0.406 nan 8.250 nan 0.000 0.451 71 S N -1.309 114.302 115.700 -0.147 0.000 2.387 71 S HA -0.019 4.451 4.470 -0.000 0.000 0.226 71 S C 1.950 176.458 174.600 -0.153 0.000 1.026 71 S CA 1.272 59.359 58.200 -0.188 0.000 0.972 71 S CB -0.620 62.498 63.200 -0.136 0.000 0.814 71 S HN 0.569 nan 8.310 nan 0.000 0.477 72 G N 0.574 109.319 108.800 -0.092 0.000 2.408 72 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.217 72 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.217 72 G C 1.387 176.257 174.900 -0.050 0.000 1.150 72 G CA 0.588 45.649 45.100 -0.064 0.000 0.776 72 G HN 0.585 nan 8.290 nan 0.000 0.542 73 Q N -0.090 119.694 119.800 -0.027 0.000 2.096 73 Q HA -0.149 4.191 4.340 -0.000 0.000 0.208 73 Q C 2.566 178.571 176.000 0.009 0.000 0.993 73 Q CA 1.547 57.372 55.803 0.037 0.000 0.862 73 Q CB -0.298 28.520 28.738 0.133 0.000 0.915 73 Q HN 0.551 nan 8.270 nan 0.000 0.416 74 I N 0.658 121.160 120.570 -0.114 0.000 2.202 74 I HA -0.233 3.937 4.170 -0.000 0.000 0.242 74 I C 2.117 178.177 176.117 -0.095 0.000 1.091 74 I CA 1.078 62.288 61.300 -0.150 0.000 1.368 74 I CB -0.295 37.448 38.000 -0.427 0.000 1.058 74 I HN 0.160 nan 8.210 nan 0.000 0.410 75 D N 0.946 121.277 120.400 -0.116 0.000 2.311 75 D HA -0.147 4.493 4.640 -0.000 0.000 0.212 75 D C 1.967 178.205 176.300 -0.102 0.000 0.972 75 D CA 1.306 55.237 54.000 -0.114 0.000 0.887 75 D CB 0.233 40.971 40.800 -0.104 0.000 0.915 75 D HN 0.366 nan 8.370 nan 0.000 0.497 76 A N 0.104 122.885 122.820 -0.065 0.000 1.850 76 A HA 0.043 4.363 4.320 -0.000 0.000 0.212 76 A C 2.442 180.001 177.584 -0.043 0.000 1.208 76 A CA 0.546 52.555 52.037 -0.047 0.000 0.609 76 A CB -0.728 18.264 19.000 -0.015 0.000 0.860 76 A HN 0.255 nan 8.150 nan 0.000 0.448 77 I N 0.333 120.903 120.570 -0.001 0.000 2.229 77 I HA -0.377 3.793 4.170 -0.000 0.000 0.250 77 I C 2.532 178.629 176.117 -0.032 0.000 1.096 77 I CA 2.123 63.435 61.300 0.020 0.000 1.358 77 I CB -0.231 37.844 38.000 0.125 0.000 1.047 77 I HN 0.468 nan 8.210 nan 0.000 0.422 78 K N 0.765 121.125 120.400 -0.067 0.000 2.218 78 K HA -0.226 4.094 4.320 -0.000 0.000 0.205 78 K C 2.117 178.617 176.600 -0.167 0.000 1.046 78 K CA 1.295 57.495 56.287 -0.144 0.000 0.933 78 K CB 0.003 32.349 32.500 -0.256 0.000 0.728 78 K HN 0.300 nan 8.250 nan 0.000 0.454 79 L N 0.205 121.348 121.223 -0.133 0.000 2.202 79 L HA 0.065 4.405 4.340 -0.000 0.000 0.205 79 L C 2.137 178.956 176.870 -0.086 0.000 1.083 79 L CA 1.673 56.450 54.840 -0.105 0.000 0.790 79 L CB -1.203 40.803 42.059 -0.088 0.000 0.942 79 L HN 0.388 nan 8.230 nan 0.000 0.452 80 G N 1.188 109.929 108.800 -0.099 0.000 2.459 80 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.217 80 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.217 80 G C 1.369 176.180 174.900 -0.148 0.000 1.183 80 G CA 0.825 45.834 45.100 -0.151 0.000 0.776 80 G HN 0.358 nan 8.290 nan 0.000 0.552 81 I N 1.660 122.170 120.570 -0.099 0.000 3.164 81 I HA -0.004 4.166 4.170 -0.000 0.000 0.278 81 I C 2.436 178.527 176.117 -0.043 0.000 1.320 81 I CA 0.892 62.144 61.300 -0.080 0.000 1.422 81 I CB -1.463 36.503 38.000 -0.058 0.000 1.066 81 I HN 0.278 nan 8.210 nan 0.000 0.503 82 A N 0.767 123.570 122.820 -0.027 0.000 1.969 82 A HA 0.082 4.402 4.320 -0.000 0.000 0.205 82 A C 2.415 180.005 177.584 0.009 0.000 1.364 82 A CA -0.039 52.018 52.037 0.034 0.000 0.756 82 A CB -0.206 18.841 19.000 0.078 0.000 0.988 82 A HN 0.168 nan 8.150 nan 0.000 0.490 83 R N -0.001 120.479 120.500 -0.033 0.000 2.237 83 R HA 0.027 4.367 4.340 -0.000 0.000 0.219 83 R C 1.557 177.816 176.300 -0.069 0.000 1.080 83 R CA 0.870 56.947 56.100 -0.039 0.000 0.995 83 R CB -0.150 30.115 30.300 -0.058 0.000 0.875 83 R HN 0.446 nan 8.270 nan 0.000 0.462 84 A N 0.238 122.988 122.820 -0.117 0.000 2.278 84 A HA 0.049 4.369 4.320 -0.000 0.000 0.212 84 A C 0.957 178.550 177.584 0.014 0.000 1.213 84 A CA 0.319 52.277 52.037 -0.133 0.000 0.840 84 A CB 0.151 19.002 19.000 -0.248 0.000 0.866 84 A HN 0.293 nan 8.150 nan 0.000 0.489 85 L N -4.640 116.596 121.223 0.022 0.000 3.500 85 L HA 0.324 4.664 4.340 -0.000 0.000 0.320 85 L C 1.300 178.152 176.870 -0.030 0.000 1.205 85 L CA 0.239 55.105 54.840 0.043 0.000 1.117 85 L CB -0.582 41.435 42.059 -0.070 0.000 1.542 85 L HN -0.072 nan 8.230 nan 0.000 0.622 86 V N 0.063 119.989 119.914 0.021 0.000 2.667 86 V HA -0.194 3.926 4.120 -0.000 0.000 0.252 86 V C 2.375 178.466 176.094 -0.005 0.000 1.065 86 V CA 2.165 64.489 62.300 0.039 0.000 1.083 86 V CB 0.339 32.196 31.823 0.057 0.000 0.692 86 V HN 0.720 nan 8.190 nan 0.000 0.468 87 Q N -0.512 119.289 119.800 0.001 0.000 1.946 87 Q HA -0.156 4.184 4.340 -0.000 0.000 0.199 87 Q C 1.259 177.178 176.000 -0.134 0.000 0.979 87 Q CA 1.899 57.677 55.803 -0.041 0.000 0.834 87 Q CB -0.225 28.525 28.738 0.019 0.000 0.899 87 Q HN 0.724 nan 8.270 nan 0.000 0.431 88 Y N 0.989 121.067 120.300 -0.369 0.000 2.687 88 Y HA 0.115 4.665 4.550 -0.000 0.000 0.367 88 Y C -0.384 175.323 175.900 -0.322 0.000 1.119 88 Y CA 0.328 58.117 58.100 -0.519 0.000 1.459 88 Y CB -0.100 37.485 38.460 -1.459 0.000 1.399 88 Y HN 0.155 nan 8.280 nan 0.000 0.481 89 N N -0.783 117.827 118.700 -0.150 0.000 3.901 89 N HA -0.033 4.707 4.740 -0.000 0.000 0.118 89 N C -2.384 173.093 175.510 -0.055 0.000 1.139 89 N CA -0.191 52.743 53.050 -0.193 0.000 2.041 89 N CB 0.595 38.643 38.487 -0.732 0.000 1.618 89 N HN 0.051 nan 8.380 nan 0.000 0.746 90 P HA -0.173 nan 4.420 nan 0.000 0.215 90 P C 0.844 178.212 177.300 0.113 0.000 1.163 90 P CA 1.215 64.340 63.100 0.041 0.000 0.894 90 P CB 0.416 32.122 31.700 0.010 0.000 0.791 91 D N -1.285 119.197 120.400 0.137 0.000 2.280 91 D HA -0.168 4.472 4.640 -0.000 0.000 0.206 91 D C 0.396 176.818 176.300 0.203 0.000 0.988 91 D CA 0.819 54.908 54.000 0.149 0.000 0.886 91 D CB -0.722 40.162 40.800 0.141 0.000 0.914 91 D HN 0.225 nan 8.370 nan 0.000 0.473 92 Y N 0.426 120.734 120.300 0.014 0.000 2.781 92 Y HA -0.002 4.548 4.550 -0.000 0.000 0.365 92 Y C 1.570 177.471 175.900 0.002 0.000 1.291 92 Y CA 0.466 58.571 58.100 0.008 0.000 1.772 92 Y CB 0.040 38.510 38.460 0.017 0.000 1.361 92 Y HN -0.191 nan 8.280 nan 0.000 0.484 93 R N 1.300 121.827 120.500 0.045 0.000 2.771 93 R HA 0.370 4.710 4.340 -0.000 0.000 0.177 93 R C 0.446 176.727 176.300 -0.032 0.000 0.937 93 R CA 0.540 56.653 56.100 0.022 0.000 1.536 93 R CB 0.139 30.457 30.300 0.029 0.000 1.696 93 R HN 0.354 nan 8.270 nan 0.000 0.550 94 A N 1.950 124.730 122.820 -0.067 0.000 3.026 94 A HA 0.382 4.702 4.320 -0.000 0.000 0.272 94 A C -0.011 177.491 177.584 -0.135 0.000 1.782 94 A CA 0.875 52.859 52.037 -0.089 0.000 1.451 94 A CB -0.641 18.308 19.000 -0.085 0.000 1.081 94 A HN 0.470 nan 8.150 nan 0.000 0.611 95 K N -1.563 118.760 120.400 -0.129 0.000 0.935 95 K HA -0.113 4.207 4.320 -0.000 0.000 0.060 95 K C 0.485 176.983 176.600 -0.170 0.000 2.436 95 K CA 0.567 56.750 56.287 -0.173 0.000 0.971 95 K CB -1.283 31.088 32.500 -0.214 0.000 2.719 95 K HN 0.258 nan 8.250 nan 0.000 0.315 96 L N 1.694 122.862 121.223 -0.092 0.000 2.049 96 L HA 0.294 4.634 4.340 -0.000 0.000 0.203 96 L C 2.331 179.207 176.870 0.011 0.000 1.074 96 L CA 2.138 56.970 54.840 -0.013 0.000 0.749 96 L CB -0.421 41.670 42.059 0.053 0.000 0.907 96 L HN 0.326 nan 8.230 nan 0.000 0.439 97 K N -0.125 120.274 120.400 -0.001 0.000 2.025 97 K HA -0.027 4.293 4.320 -0.000 0.000 0.207 97 K C -0.634 175.965 176.600 -0.002 0.000 1.049 97 K CA 1.227 57.520 56.287 0.011 0.000 0.933 97 K CB -1.474 31.029 32.500 0.005 0.000 0.714 97 K HN 0.164 nan 8.250 nan 0.000 0.438 98 P HA -0.206 nan 4.420 nan 0.000 0.203 98 P C -0.069 177.213 177.300 -0.030 0.000 1.087 98 P CA 0.977 64.049 63.100 -0.047 0.000 0.952 98 P CB -0.025 31.623 31.700 -0.088 0.000 0.758 99 L N 0.043 121.212 121.223 -0.089 0.000 2.499 99 L HA 0.007 4.347 4.340 -0.000 0.000 0.273 99 L C 1.828 178.794 176.870 0.160 0.000 1.195 99 L CA 0.861 55.687 54.840 -0.023 0.000 0.882 99 L CB -0.520 41.263 42.059 -0.461 0.000 1.133 99 L HN 0.259 nan 8.230 nan 0.000 0.483 100 G N 2.970 111.897 108.800 0.213 0.000 3.079 100 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.205 100 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.205 100 G C 1.087 176.123 174.900 0.226 0.000 1.203 100 G CA -0.283 44.918 45.100 0.168 0.000 0.929 100 G HN 0.566 nan 8.290 nan 0.000 0.498 101 F N -0.281 119.663 119.950 -0.010 0.000 2.440 101 F HA -0.042 4.485 4.527 -0.000 0.000 0.297 101 F C 2.087 177.881 175.800 -0.010 0.000 1.077 101 F CA 0.498 58.491 58.000 -0.011 0.000 1.462 101 F CB -0.050 38.942 39.000 -0.013 0.000 1.101 101 F HN 0.285 nan 8.300 nan 0.000 0.584 102 L N -1.583 119.727 121.223 0.146 0.000 2.500 102 L HA 0.119 4.459 4.340 -0.000 0.000 0.219 102 L C 0.820 177.711 176.870 0.036 0.000 1.057 102 L CA 0.340 55.225 54.840 0.076 0.000 0.854 102 L CB -0.007 42.095 42.059 0.071 0.000 1.078 102 L HN -0.200 nan 8.230 nan 0.000 0.480 103 T N 1.710 116.286 114.554 0.037 0.000 2.930 103 T HA 0.060 4.410 4.350 -0.000 0.000 0.306 103 T C 0.407 175.104 174.700 -0.004 0.000 1.045 103 T CA -0.101 62.009 62.100 0.017 0.000 1.134 103 T CB 1.019 69.899 68.868 0.021 0.000 0.961 103 T HN 0.200 nan 8.240 nan 0.000 0.545 104 R N 1.425 121.921 120.500 -0.006 0.000 2.783 104 R HA 0.095 4.435 4.340 -0.000 0.000 0.276 104 R C -0.298 175.991 176.300 -0.018 0.000 1.223 104 R CA -0.427 55.663 56.100 -0.016 0.000 1.173 104 R CB 0.344 30.639 30.300 -0.009 0.000 1.157 104 R HN 0.534 nan 8.270 nan 0.000 0.600 105 D N 0.635 121.021 120.400 -0.023 0.000 2.479 105 D HA 0.213 4.853 4.640 -0.000 0.000 0.247 105 D C -1.136 175.155 176.300 -0.015 0.000 1.119 105 D CA -0.188 53.799 54.000 -0.022 0.000 0.922 105 D CB 1.046 41.826 40.800 -0.033 0.000 1.014 105 D HN 0.588 nan 8.370 nan 0.000 0.510 106 A N 4.744 127.559 122.820 -0.009 0.000 2.981 106 A HA 0.232 4.552 4.320 -0.000 0.000 0.280 106 A C 0.216 177.796 177.584 -0.007 0.000 1.797 106 A CA -0.012 52.022 52.037 -0.006 0.000 1.456 106 A CB -0.285 18.713 19.000 -0.003 0.000 1.057 106 A HN 0.459 nan 8.150 nan 0.000 0.602 107 R N 0.873 121.368 120.500 -0.009 0.000 2.549 107 R HA 0.466 4.806 4.340 -0.000 0.000 0.291 107 R C -1.268 175.027 176.300 -0.009 0.000 1.164 107 R CA -0.407 55.688 56.100 -0.009 0.000 0.973 107 R CB 1.949 32.242 30.300 -0.011 0.000 1.210 107 R HN 0.319 nan 8.270 nan 0.000 0.422 108 V N 0.911 120.821 119.914 -0.007 0.000 3.158 108 V HA 0.479 4.599 4.120 -0.000 0.000 0.315 108 V C 0.266 176.357 176.094 -0.005 0.000 1.148 108 V CA -1.190 61.107 62.300 -0.006 0.000 1.042 108 V CB 2.172 33.992 31.823 -0.005 0.000 1.101 108 V HN 0.349 nan 8.190 nan 0.000 0.448 109 V N 1.123 121.035 119.914 -0.004 0.000 2.403 109 V HA 0.100 4.220 4.120 -0.000 0.000 0.265 109 V C 0.590 176.683 176.094 -0.002 0.000 1.034 109 V CA 0.155 62.453 62.300 -0.003 0.000 1.036 109 V CB -0.408 31.413 31.823 -0.002 0.000 1.032 109 V HN 0.890 nan 8.190 nan 0.000 0.478 110 E N 4.628 124.828 120.200 -0.001 0.000 2.415 110 E HA 0.052 4.402 4.350 -0.000 0.000 0.263 110 E C 0.812 177.411 176.600 -0.001 0.000 0.995 110 E CA -0.333 56.067 56.400 -0.001 0.000 0.915 110 E CB 0.546 30.248 29.700 0.002 0.000 0.951 110 E HN 0.659 nan 8.360 nan 0.000 0.449 111 R N 3.522 124.018 120.500 -0.007 0.000 2.817 111 R HA -0.059 4.281 4.340 -0.000 0.000 0.264 111 R C -0.173 176.124 176.300 -0.005 0.000 1.009 111 R CA 0.064 56.157 56.100 -0.011 0.000 1.133 111 R CB 0.572 30.857 30.300 -0.025 0.000 1.013 111 R HN 0.225 nan 8.270 nan 0.000 0.453 112 K N 3.586 123.984 120.400 -0.003 0.000 2.250 112 K HA 0.120 4.440 4.320 -0.000 0.000 0.280 112 K C -1.129 175.475 176.600 0.007 0.000 1.098 112 K CA -0.376 55.920 56.287 0.014 0.000 0.916 112 K CB 0.643 33.159 32.500 0.025 0.000 1.209 112 K HN 0.380 nan 8.250 nan 0.000 0.461 113 K N 4.191 124.604 120.400 0.022 0.000 2.270 113 K HA 0.128 4.448 4.320 -0.000 0.000 0.276 113 K C 0.308 177.005 176.600 0.162 0.000 1.023 113 K CA -0.354 55.950 56.287 0.029 0.000 0.955 113 K CB 0.203 32.741 32.500 0.063 0.000 0.975 113 K HN 0.454 nan 8.250 nan 0.000 0.471 114 Y N -0.762 119.530 120.300 -0.014 0.000 2.142 114 Y HA 0.159 4.709 4.550 -0.000 0.000 0.367 114 Y C 1.567 177.442 175.900 -0.041 0.000 1.278 114 Y CA -0.611 57.477 58.100 -0.020 0.000 1.724 114 Y CB -0.093 38.357 38.460 -0.017 0.000 1.476 114 Y HN 0.706 nan 8.280 nan 0.000 0.685 115 G N 0.291 109.082 108.800 -0.013 0.000 2.412 115 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.252 115 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.252 115 G C 0.020 174.838 174.900 -0.138 0.000 1.038 115 G CA 0.845 45.843 45.100 -0.171 0.000 0.628 115 G HN 0.626 nan 8.290 nan 0.000 0.531 116 K N -0.692 119.674 120.400 -0.057 0.000 2.328 116 K HA 0.531 4.851 4.320 -0.000 0.000 0.246 116 K C 0.742 177.313 176.600 -0.048 0.000 0.955 116 K CA -0.950 55.276 56.287 -0.101 0.000 0.817 116 K CB 1.329 33.817 32.500 -0.019 0.000 1.208 116 K HN 0.121 nan 8.250 nan 0.000 0.432 117 H N 1.352 120.434 119.070 0.020 0.000 2.299 117 H HA -0.001 4.555 4.556 -0.000 0.000 0.302 117 H C 0.220 175.561 175.328 0.021 0.000 1.078 117 H CA 1.411 57.471 56.048 0.020 0.000 1.323 117 H CB 0.442 30.212 29.762 0.013 0.000 1.381 117 H HN 0.317 nan 8.280 nan 0.000 0.498 118 K N -0.130 120.361 120.400 0.153 0.000 3.045 118 K HA 0.433 4.753 4.320 -0.000 0.000 0.211 118 K C 0.485 177.119 176.600 0.057 0.000 1.141 118 K CA 0.360 56.698 56.287 0.085 0.000 1.036 118 K CB 1.317 33.857 32.500 0.067 0.000 0.851 118 K HN 0.251 nan 8.250 nan 0.000 0.462 119 A N 0.594 123.447 122.820 0.055 0.000 4.219 119 A HA -0.322 3.998 4.320 -0.000 0.000 0.252 119 A C 1.584 179.188 177.584 0.033 0.000 0.737 119 A CA 1.946 54.006 52.037 0.039 0.000 1.245 119 A CB -0.904 18.111 19.000 0.026 0.000 1.105 119 A HN 0.482 nan 8.150 nan 0.000 0.713 120 R N -2.144 118.377 120.500 0.035 0.000 2.437 120 R HA 0.151 4.491 4.340 -0.000 0.000 0.184 120 R C 0.932 177.251 176.300 0.033 0.000 0.850 120 R CA -0.065 56.052 56.100 0.028 0.000 1.073 120 R CB 0.040 30.354 30.300 0.024 0.000 1.336 120 R HN 0.437 nan 8.270 nan 0.000 0.640 121 R N 2.677 123.208 120.500 0.050 0.000 2.473 121 R HA 0.079 4.419 4.340 -0.000 0.000 0.315 121 R C -1.071 175.265 176.300 0.059 0.000 0.972 121 R CA 0.319 56.461 56.100 0.070 0.000 1.047 121 R CB 0.322 30.683 30.300 0.102 0.000 0.932 121 R HN 0.136 nan 8.270 nan 0.000 0.411 122 A N 8.142 130.982 122.820 0.033 0.000 2.301 122 A HA 0.446 4.766 4.320 -0.000 0.000 0.298 122 A C -1.997 175.570 177.584 -0.027 0.000 1.185 122 A CA -1.612 50.409 52.037 -0.028 0.000 0.830 122 A CB 0.523 19.507 19.000 -0.028 0.000 1.112 122 A HN 0.610 nan 8.150 nan 0.000 0.508 123 P HA -0.076 nan 4.420 nan 0.000 0.266 123 P C -0.128 177.172 177.300 0.000 0.000 1.186 123 P CA 0.135 63.133 63.100 -0.170 0.000 0.767 123 P CB 0.400 31.877 31.700 -0.371 0.000 0.820 124 Q N 1.708 121.565 119.800 0.095 0.000 2.469 124 Q HA -0.020 4.320 4.340 -0.000 0.000 0.279 124 Q C -1.033 175.044 176.000 0.129 0.000 1.097 124 Q CA 0.349 56.219 55.803 0.110 0.000 0.951 124 Q CB 0.171 28.974 28.738 0.110 0.000 1.297 124 Q HN 0.533 nan 8.270 nan 0.000 0.465 125 Y N 1.133 121.438 120.300 0.007 0.000 2.409 125 Y HA 0.263 4.813 4.550 -0.000 0.000 0.339 125 Y C 0.082 175.982 175.900 0.001 0.000 1.033 125 Y CA -0.688 57.411 58.100 -0.001 0.000 1.094 125 Y CB 1.774 40.232 38.460 -0.003 0.000 1.210 125 Y HN 0.745 nan 8.280 nan 0.000 0.456 126 S N 2.599 118.550 115.700 0.419 0.000 2.998 126 S HA 0.089 4.559 4.470 -0.000 0.000 0.208 126 S C 0.880 175.533 174.600 0.087 0.000 0.876 126 S CA 0.291 58.590 58.200 0.166 0.000 0.836 126 S CB 0.195 63.467 63.200 0.119 0.000 0.817 126 S HN 0.811 nan 8.310 nan 0.000 0.631 127 K N 0.382 120.879 120.400 0.162 0.000 4.998 127 K HA -0.244 4.076 4.320 -0.000 0.000 0.444 127 K C 0.466 177.085 176.600 0.031 0.000 0.393 127 K CA 1.507 57.845 56.287 0.085 0.000 1.908 127 K CB -1.111 31.341 32.500 -0.080 0.000 0.757 127 K HN 0.424 nan 8.250 nan 0.000 0.588 128 R N 0.000 120.505 120.500 0.008 0.000 2.786 128 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 128 R CA 0.000 56.101 56.100 0.002 0.000 0.921 128 R CB 0.000 30.292 30.300 -0.014 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535