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 2b5i_1_D DATA FIRST_RESID 1 DATA SEQUENCE ELcDDDPPEI PHATFKAMAY KEGTMLNcEc KRGFRRIKSG SLYMLcTXXX DATA SEQUENCE XXSSWDNQcQ cTSSXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXHcREPPPW ENEATERIYH FVVGQMVYYQ cVQGYRALHR GPAESVcKMT DATA SEQUENCE HGKTRWTQPQ LIcTG 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.593 176.600 -0.012 0.000 1.382 1 E CA 0.000 56.385 56.400 -0.025 0.000 0.976 1 E CB 0.000 29.684 29.700 -0.027 0.000 0.812 2 L N -0.568 120.649 121.223 -0.010 0.000 2.862 2 L HA 0.409 4.748 4.340 -0.001 0.000 0.169 2 L C 0.572 177.464 176.870 0.037 0.000 1.164 2 L CA 0.574 55.418 54.840 0.006 0.000 0.858 2 L CB 0.294 42.352 42.059 -0.002 0.000 1.329 2 L HN 0.483 nan 8.230 nan 0.000 0.514 3 c N 2.461 121.070 118.600 0.015 0.000 2.910 3 c HA -0.174 4.395 4.570 -0.001 0.000 0.282 3 c C 1.615 175.786 174.090 0.135 0.000 1.027 3 c CA -0.258 56.087 56.329 0.028 0.000 2.632 3 c CB -1.891 40.641 42.510 0.036 0.000 1.573 3 c HN 0.643 nan 8.230 nan 0.000 0.443 4 D N 2.220 122.686 120.400 0.109 0.000 2.106 4 D HA -0.082 4.558 4.640 -0.001 0.000 0.194 4 D C 1.181 177.613 176.300 0.219 0.000 0.988 4 D CA 2.193 56.276 54.000 0.140 0.000 0.845 4 D CB -0.104 40.756 40.800 0.100 0.000 0.990 4 D HN 0.943 nan 8.370 nan 0.000 0.448 5 D N 0.979 121.552 120.400 0.288 0.000 2.469 5 D HA 0.127 4.766 4.640 -0.001 0.000 0.278 5 D C -0.130 176.427 176.300 0.429 0.000 1.231 5 D CA -0.352 53.830 54.000 0.304 0.000 1.075 5 D CB 0.470 41.422 40.800 0.253 0.000 1.121 5 D HN 0.090 nan 8.370 nan 0.000 0.571 6 D N -2.528 117.972 120.400 0.167 0.000 2.374 6 D HA 0.415 5.054 4.640 -0.001 0.000 0.239 6 D C -2.799 173.082 176.300 -0.699 0.000 0.991 6 D CA -2.126 51.801 54.000 -0.121 0.000 0.960 6 D CB 0.123 40.922 40.800 -0.003 0.000 1.284 6 D HN -0.012 nan 8.370 nan 0.000 0.512 7 P HA 0.163 nan 4.420 nan 0.000 0.265 7 P C -2.380 174.622 177.300 -0.496 0.000 1.187 7 P CA -0.500 61.804 63.100 -1.326 0.000 0.766 7 P CB -0.433 30.168 31.700 -1.831 0.000 0.820 8 P HA 0.065 nan 4.420 nan 0.000 0.268 8 P C -0.643 176.715 177.300 0.098 0.000 1.208 8 P CA 0.166 63.239 63.100 -0.046 0.000 0.777 8 P CB 0.376 32.042 31.700 -0.057 0.000 0.875 9 E N 1.702 121.963 120.200 0.101 0.000 2.229 9 E HA 0.330 4.679 4.350 -0.001 0.000 0.283 9 E C -0.298 176.354 176.600 0.087 0.000 1.030 9 E CA -0.427 56.069 56.400 0.159 0.000 0.836 9 E CB 0.511 30.261 29.700 0.083 0.000 1.068 9 E HN 0.254 nan 8.360 nan 0.000 0.401 10 I N 4.504 125.161 120.570 0.145 0.000 2.336 10 I HA 0.237 4.407 4.170 -0.001 0.000 0.292 10 I C -2.184 173.914 176.117 -0.030 0.000 0.991 10 I CA -3.015 58.298 61.300 0.022 0.000 1.227 10 I CB 0.880 38.880 38.000 0.001 0.000 1.366 10 I HN 0.254 nan 8.210 nan 0.000 0.466 11 P HA 0.056 nan 4.420 nan 0.000 0.264 11 P C -0.178 176.915 177.300 -0.345 0.000 1.193 11 P CA 0.509 63.409 63.100 -0.334 0.000 0.763 11 P CB 0.068 31.558 31.700 -0.350 0.000 0.810 12 H N -0.732 118.222 119.070 -0.193 0.000 2.862 12 H HA -0.141 4.415 4.556 -0.001 0.000 0.290 12 H C 0.123 175.278 175.328 -0.288 0.000 1.211 12 H CA 1.069 56.857 56.048 -0.434 0.000 1.140 12 H CB -1.983 27.305 29.762 -0.789 0.000 1.341 12 H HN 0.616 nan 8.280 nan 0.000 0.392 13 A N 0.030 122.822 122.820 -0.046 0.000 2.587 13 A HA 0.749 5.069 4.320 -0.001 0.000 0.293 13 A C 0.459 178.085 177.584 0.071 0.000 1.087 13 A CA 0.034 52.101 52.037 0.051 0.000 0.692 13 A CB 2.053 21.143 19.000 0.150 0.000 1.291 13 A HN 0.413 nan 8.150 nan 0.000 0.407 14 T N -1.412 113.173 114.554 0.051 0.000 2.926 14 T HA 0.862 5.212 4.350 -0.001 0.000 0.289 14 T C -0.495 174.156 174.700 -0.081 0.000 1.054 14 T CA -0.530 61.530 62.100 -0.067 0.000 1.015 14 T CB 1.231 70.012 68.868 -0.144 0.000 1.167 14 T HN 1.524 nan 8.240 nan 0.000 0.526 15 F N -1.047 118.731 119.950 -0.288 0.000 2.577 15 F HA 0.915 5.441 4.527 -0.001 0.000 0.318 15 F C -0.848 174.812 175.800 -0.232 0.000 1.065 15 F CA -1.275 56.438 58.000 -0.479 0.000 0.929 15 F CB 1.771 40.085 39.000 -1.143 0.000 1.237 15 F HN 0.725 nan 8.300 nan 0.000 0.468 16 K N 1.553 121.982 120.400 0.048 0.000 2.508 16 K HA 0.821 5.140 4.320 -0.001 0.000 0.260 16 K C -1.559 175.059 176.600 0.029 0.000 0.949 16 K CA -1.283 55.025 56.287 0.035 0.000 0.834 16 K CB 2.526 35.015 32.500 -0.019 0.000 1.365 16 K HN 0.905 nan 8.250 nan 0.000 0.437 17 A N 1.813 124.571 122.820 -0.104 0.000 2.324 17 A HA 0.419 4.739 4.320 -0.001 0.000 0.330 17 A C 0.446 177.835 177.584 -0.325 0.000 1.165 17 A CA -0.693 51.176 52.037 -0.280 0.000 0.813 17 A CB 1.040 19.629 19.000 -0.686 0.000 1.197 17 A HN 0.946 nan 8.150 nan 0.000 0.484 18 M N 1.015 120.496 119.600 -0.199 0.000 2.357 18 M HA 0.220 4.699 4.480 -0.001 0.000 0.266 18 M C 0.602 176.830 176.300 -0.120 0.000 1.095 18 M CA 1.251 56.454 55.300 -0.162 0.000 1.156 18 M CB 0.106 32.604 32.600 -0.170 0.000 1.365 18 M HN 0.826 nan 8.290 nan 0.000 0.447 19 A N -0.017 122.715 122.820 -0.147 0.000 2.359 19 A HA 0.577 4.897 4.320 -0.001 0.000 0.303 19 A C -1.924 175.631 177.584 -0.048 0.000 1.066 19 A CA -0.558 51.479 52.037 -0.001 0.000 0.730 19 A CB 0.477 19.539 19.000 0.104 0.000 1.211 19 A HN 0.364 nan 8.150 nan 0.000 0.439 20 Y N 2.087 122.531 120.300 0.240 0.000 2.326 20 Y HA 0.343 4.893 4.550 -0.001 0.000 0.337 20 Y C 0.925 176.855 175.900 0.050 0.000 1.023 20 Y CA -0.149 58.082 58.100 0.219 0.000 1.143 20 Y CB 1.309 39.983 38.460 0.356 0.000 1.183 20 Y HN 0.561 nan 8.280 nan 0.000 0.485 21 K N 2.624 123.081 120.400 0.095 0.000 2.219 21 K HA 0.055 4.375 4.320 -0.001 0.000 0.258 21 K C 0.046 176.549 176.600 -0.161 0.000 1.008 21 K CA -0.525 55.623 56.287 -0.232 0.000 0.928 21 K CB 0.567 32.974 32.500 -0.155 0.000 0.983 21 K HN 0.752 nan 8.250 nan 0.000 0.484 22 E N -0.054 119.990 120.200 -0.259 0.000 2.376 22 E HA 0.164 4.514 4.350 -0.001 0.000 0.266 22 E C 0.545 177.084 176.600 -0.101 0.000 1.009 22 E CA 0.042 56.331 56.400 -0.186 0.000 0.902 22 E CB 0.416 30.014 29.700 -0.170 0.000 0.972 22 E HN 0.766 nan 8.360 nan 0.000 0.439 23 G N 2.565 111.316 108.800 -0.082 0.000 2.218 23 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.216 23 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.216 23 G C 0.399 175.319 174.900 0.033 0.000 0.994 23 G CA 0.021 45.105 45.100 -0.026 0.000 0.637 23 G HN 0.830 nan 8.290 nan 0.000 0.505 24 T N 1.325 115.928 114.554 0.081 0.000 2.930 24 T HA 0.586 4.935 4.350 -0.001 0.000 0.306 24 T C 0.518 175.373 174.700 0.259 0.000 1.045 24 T CA 0.259 62.496 62.100 0.228 0.000 1.134 24 T CB 0.202 69.320 68.868 0.418 0.000 0.961 24 T HN 0.283 nan 8.240 nan 0.000 0.545 25 M N 4.884 124.654 119.600 0.284 0.000 2.253 25 M HA 0.432 4.911 4.480 -0.001 0.000 0.314 25 M C -1.158 175.349 176.300 0.345 0.000 1.019 25 M CA -1.049 54.420 55.300 0.281 0.000 0.932 25 M CB 2.014 34.545 32.600 -0.114 0.000 1.606 25 M HN 0.454 nan 8.290 nan 0.000 0.430 26 L N 4.298 125.674 121.223 0.254 0.000 2.287 26 L HA 0.501 4.840 4.340 -0.001 0.000 0.287 26 L C -0.448 176.425 176.870 0.004 0.000 1.022 26 L CA -0.141 54.650 54.840 -0.082 0.000 0.814 26 L CB 0.681 42.514 42.059 -0.377 0.000 1.217 26 L HN 0.546 nan 8.230 nan 0.000 0.420 27 N N 2.831 121.531 118.700 -0.001 0.000 2.381 27 N HA 0.075 4.815 4.740 -0.001 0.000 0.241 27 N C -0.687 174.849 175.510 0.043 0.000 1.279 27 N CA 0.051 53.147 53.050 0.076 0.000 0.896 27 N CB 0.361 38.886 38.487 0.064 0.000 1.118 27 N HN 0.644 nan 8.380 nan 0.000 0.438 28 c N 2.135 120.752 118.600 0.029 0.000 2.250 28 c HA 0.288 4.858 4.570 -0.001 0.000 0.380 28 c C -0.158 174.000 174.090 0.113 0.000 1.075 28 c CA -0.731 55.594 56.329 -0.007 0.000 1.577 28 c CB -1.539 40.867 42.510 -0.174 0.000 1.608 28 c HN 0.439 nan 8.230 nan 0.000 0.477 29 E N 0.567 120.892 120.200 0.209 0.000 2.204 29 E HA 0.436 4.786 4.350 -0.001 0.000 0.276 29 E C -0.558 176.146 176.600 0.173 0.000 0.974 29 E CA -0.206 56.277 56.400 0.138 0.000 0.815 29 E CB 1.775 31.514 29.700 0.064 0.000 1.119 29 E HN 0.487 nan 8.360 nan 0.000 0.393 30 c N 1.654 120.331 118.600 0.128 0.000 2.454 30 c HA 0.383 4.953 4.570 -0.001 0.000 0.336 30 c C 0.792 174.941 174.090 0.098 0.000 1.189 30 c CA -0.792 55.613 56.329 0.128 0.000 1.877 30 c CB 1.302 43.924 42.510 0.185 0.000 2.348 30 c HN 0.711 nan 8.230 nan 0.000 0.508 31 K N 0.653 121.102 120.400 0.082 0.000 2.286 31 K HA 0.188 4.508 4.320 -0.001 0.000 0.256 31 K C 0.049 176.800 176.600 0.252 0.000 0.999 31 K CA 0.013 56.376 56.287 0.127 0.000 0.908 31 K CB 0.361 32.908 32.500 0.078 0.000 0.981 31 K HN 0.486 nan 8.250 nan 0.000 0.500 32 R N 0.421 121.023 120.500 0.170 0.000 2.484 32 R HA 0.102 4.441 4.340 -0.001 0.000 0.293 32 R C 0.778 177.120 176.300 0.071 0.000 1.023 32 R CA 1.379 57.541 56.100 0.103 0.000 1.037 32 R CB 0.080 30.411 30.300 0.051 0.000 0.951 32 R HN 0.890 nan 8.270 nan 0.000 0.418 33 G N 1.213 109.973 108.800 -0.066 0.000 2.141 33 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.242 33 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.242 33 G C -0.337 174.184 174.900 -0.632 0.000 0.982 33 G CA -0.325 44.575 45.100 -0.333 0.000 0.662 33 G HN 0.439 nan 8.290 nan 0.000 0.527 34 F N -0.187 119.766 119.950 0.005 0.000 2.578 34 F HA 0.760 5.286 4.527 -0.001 0.000 0.311 34 F C 0.369 176.180 175.800 0.019 0.000 1.094 34 F CA -1.049 56.959 58.000 0.013 0.000 0.923 34 F CB 1.885 40.897 39.000 0.019 0.000 1.230 34 F HN 0.284 nan 8.300 nan 0.000 0.450 35 R N 0.636 121.259 120.500 0.205 0.000 2.750 35 R HA 0.748 5.088 4.340 -0.001 0.000 0.281 35 R C -1.097 175.272 176.300 0.116 0.000 0.972 35 R CA -1.364 54.810 56.100 0.123 0.000 0.912 35 R CB 1.632 31.970 30.300 0.064 0.000 1.187 35 R HN 0.720 nan 8.270 nan 0.000 0.464 36 R N 2.382 122.930 120.500 0.080 0.000 2.698 36 R HA 0.145 4.484 4.340 -0.001 0.000 0.266 36 R C 0.050 176.363 176.300 0.020 0.000 1.026 36 R CA -0.407 55.717 56.100 0.040 0.000 1.102 36 R CB 0.108 30.408 30.300 -0.000 0.000 0.978 36 R HN 0.503 nan 8.270 nan 0.000 0.436 37 I N 1.886 122.456 120.570 0.000 0.000 3.045 37 I HA -0.093 4.077 4.170 -0.001 0.000 0.288 37 I C 0.807 176.915 176.117 -0.015 0.000 1.238 37 I CA -0.123 61.175 61.300 -0.003 0.000 1.396 37 I CB 0.170 38.160 38.000 -0.018 0.000 1.355 37 I HN 0.734 nan 8.210 nan 0.000 0.601 38 K N 2.498 122.892 120.400 -0.011 0.000 2.448 38 K HA 0.107 4.426 4.320 -0.001 0.000 0.278 38 K C 0.371 176.953 176.600 -0.029 0.000 1.009 38 K CA 0.033 56.310 56.287 -0.016 0.000 0.995 38 K CB 0.388 32.882 32.500 -0.011 0.000 0.917 38 K HN 0.694 nan 8.250 nan 0.000 0.481 39 S N -0.148 115.532 115.700 -0.033 0.000 3.380 39 S HA -0.170 4.299 4.470 -0.001 0.000 0.300 39 S C 0.738 175.299 174.600 -0.064 0.000 1.255 39 S CA 0.760 58.934 58.200 -0.044 0.000 0.963 39 S CB -2.065 61.112 63.200 -0.038 0.000 1.106 39 S HN 1.080 nan 8.310 nan 0.000 0.629 40 G N 0.923 109.681 108.800 -0.069 0.000 2.667 40 G HA2 0.474 4.433 3.960 -0.001 0.000 0.250 40 G HA3 0.474 4.433 3.960 -0.001 0.000 0.250 40 G C -0.053 174.768 174.900 -0.131 0.000 1.212 40 G CA -0.130 44.910 45.100 -0.101 0.000 0.874 40 G HN 0.432 nan 8.290 nan 0.000 0.561 41 S N -0.467 115.124 115.700 -0.181 0.000 2.565 41 S HA 0.168 4.638 4.470 -0.001 0.000 0.274 41 S C 1.525 175.985 174.600 -0.233 0.000 1.309 41 S CA -0.561 57.491 58.200 -0.247 0.000 1.043 41 S CB 1.465 64.489 63.200 -0.294 0.000 0.939 41 S HN 0.433 nan 8.310 nan 0.000 0.504 42 L N 1.618 122.688 121.223 -0.255 0.000 2.313 42 L HA 0.080 4.419 4.340 -0.001 0.000 0.214 42 L C 0.129 176.995 176.870 -0.007 0.000 1.119 42 L CA 0.784 55.563 54.840 -0.101 0.000 0.809 42 L CB -0.203 41.856 42.059 0.001 0.000 0.933 42 L HN 0.783 nan 8.230 nan 0.000 0.449 43 Y N -3.992 116.266 120.300 -0.071 0.000 2.744 43 Y HA 0.672 5.222 4.550 -0.001 0.000 0.330 43 Y C -0.852 175.005 175.900 -0.071 0.000 1.263 43 Y CA -2.035 56.027 58.100 -0.063 0.000 1.065 43 Y CB 0.900 39.350 38.460 -0.016 0.000 1.306 43 Y HN -0.308 nan 8.280 nan 0.000 0.459 44 M N 2.362 122.100 119.600 0.229 0.000 2.364 44 M HA 0.517 4.997 4.480 -0.001 0.000 0.334 44 M C -1.723 174.936 176.300 0.598 0.000 1.107 44 M CA -0.843 54.611 55.300 0.256 0.000 0.988 44 M CB 2.179 34.798 32.600 0.032 0.000 1.673 44 M HN 0.645 nan 8.290 nan 0.000 0.441 45 L N 3.371 124.913 121.223 0.531 0.000 2.333 45 L HA 0.513 4.853 4.340 -0.001 0.000 0.280 45 L C -0.988 175.976 176.870 0.156 0.000 1.004 45 L CA -0.320 54.751 54.840 0.386 0.000 0.820 45 L CB 1.464 43.721 42.059 0.330 0.000 1.247 45 L HN 0.895 nan 8.230 nan 0.000 0.416 46 c N 4.645 123.142 118.600 -0.172 0.000 2.576 46 c HA 0.746 5.316 4.570 -0.001 0.000 0.401 46 c C 0.467 174.388 174.090 -0.281 0.000 1.314 46 c CA 0.189 56.152 56.329 -0.611 0.000 1.855 46 c CB -1.091 40.851 42.510 -0.947 0.000 2.537 46 c HN 1.014 nan 8.230 nan 0.000 0.578 54 S N 0.547 116.173 115.700 -0.123 0.000 2.705 54 S HA 0.845 5.315 4.470 -0.001 0.000 0.280 54 S C -2.059 172.427 174.600 -0.189 0.000 1.174 54 S CA -1.064 57.081 58.200 -0.093 0.000 0.823 54 S CB 0.750 63.975 63.200 0.041 0.000 1.162 54 S HN 0.645 nan 8.310 nan 0.000 0.487 55 W N 1.213 122.539 121.300 0.044 0.000 2.338 55 W HA 0.449 5.108 4.660 -0.001 0.000 0.307 55 W C 0.285 176.811 176.519 0.012 0.000 1.167 55 W CA -0.266 57.099 57.345 0.033 0.000 1.208 55 W CB 0.708 30.184 29.460 0.027 0.000 1.228 55 W HN 0.747 nan 8.180 nan 0.000 0.499 56 D N 1.375 121.896 120.400 0.201 0.000 2.312 56 D HA -0.071 4.568 4.640 -0.001 0.000 0.211 56 D C 0.005 176.343 176.300 0.064 0.000 0.964 56 D CA 1.108 55.170 54.000 0.103 0.000 0.877 56 D CB 0.230 41.074 40.800 0.074 0.000 0.924 56 D HN 0.407 nan 8.370 nan 0.000 0.515 57 N N -0.846 117.898 118.700 0.073 0.000 2.966 57 N HA 0.401 5.141 4.740 -0.001 0.000 0.314 57 N C -1.023 174.441 175.510 -0.077 0.000 1.397 57 N CA -0.774 52.254 53.050 -0.037 0.000 0.776 57 N CB 1.399 39.812 38.487 -0.124 0.000 1.576 57 N HN -0.327 nan 8.380 nan 0.000 0.592 58 Q N 0.865 120.561 119.800 -0.174 0.000 2.263 58 Q HA 0.373 4.712 4.340 -0.001 0.000 0.266 58 Q C -1.545 174.207 176.000 -0.414 0.000 1.002 58 Q CA -0.425 55.221 55.803 -0.261 0.000 0.790 58 Q CB 1.614 30.251 28.738 -0.168 0.000 1.272 58 Q HN 0.733 nan 8.270 nan 0.000 0.435 59 c N 2.381 120.538 118.600 -0.738 0.000 2.601 59 c HA 0.553 5.122 4.570 -0.001 0.000 0.409 59 c C 0.434 173.954 174.090 -0.951 0.000 1.293 59 c CA -0.208 55.500 56.329 -1.035 0.000 2.101 59 c CB 0.523 41.860 42.510 -1.955 0.000 2.639 59 c HN 0.708 nan 8.230 nan 0.000 0.592 60 Q N 0.620 120.097 119.800 -0.539 0.000 2.391 60 Q HA 0.547 4.886 4.340 -0.001 0.000 0.279 60 Q C -1.738 174.243 176.000 -0.032 0.000 1.028 60 Q CA -0.392 55.283 55.803 -0.213 0.000 0.836 60 Q CB 1.998 30.654 28.738 -0.136 0.000 1.414 60 Q HN 0.863 nan 8.270 nan 0.000 0.397 61 c N 1.445 120.100 118.600 0.091 0.000 2.634 61 c HA 0.902 5.472 4.570 -0.001 0.000 0.313 61 c C -0.354 173.813 174.090 0.129 0.000 1.198 61 c CA -0.346 56.056 56.329 0.122 0.000 1.605 61 c CB 1.608 44.197 42.510 0.131 0.000 2.196 61 c HN 0.870 nan 8.230 nan 0.000 0.486 62 T N -0.925 113.743 114.554 0.190 0.000 2.906 62 T HA 0.517 4.867 4.350 -0.001 0.000 0.295 62 T C -0.307 174.586 174.700 0.321 0.000 1.075 62 T CA -0.488 61.747 62.100 0.225 0.000 1.005 62 T CB 1.474 70.410 68.868 0.112 0.000 1.136 62 T HN 0.623 nan 8.240 nan 0.000 0.498 63 S N 1.203 117.056 115.700 0.255 0.000 2.558 63 S HA 0.301 4.771 4.470 -0.001 0.000 0.288 63 S C 0.679 175.240 174.600 -0.065 0.000 1.318 63 S CA -0.322 57.843 58.200 -0.059 0.000 1.056 63 S CB -0.276 62.856 63.200 -0.113 0.000 0.853 63 S HN 0.722 nan 8.310 nan 0.000 0.505 104 c N 1.632 120.304 118.600 0.120 0.000 2.454 104 c HA 0.721 5.290 4.570 -0.001 0.000 0.336 104 c C 0.497 174.843 174.090 0.426 0.000 1.189 104 c CA -0.603 55.802 56.329 0.126 0.000 1.877 104 c CB 1.443 43.762 42.510 -0.319 0.000 2.348 104 c HN 0.763 nan 8.230 nan 0.000 0.508 105 R N 1.132 121.916 120.500 0.474 0.000 2.549 105 R HA 0.424 4.764 4.340 -0.001 0.000 0.267 105 R C -0.219 176.440 176.300 0.598 0.000 1.045 105 R CA -0.301 56.077 56.100 0.464 0.000 1.115 105 R CB 0.393 30.876 30.300 0.304 0.000 1.121 105 R HN 0.735 nan 8.270 nan 0.000 0.543 106 E N 2.707 123.202 120.200 0.490 0.000 2.498 106 E HA 0.083 4.433 4.350 -0.001 0.000 0.252 106 E C -2.080 174.637 176.600 0.194 0.000 1.025 106 E CA -1.126 55.508 56.400 0.389 0.000 0.938 106 E CB 0.263 30.162 29.700 0.331 0.000 0.947 106 E HN 0.289 nan 8.360 nan 0.000 0.478 107 P HA 0.146 nan 4.420 nan 0.000 0.269 107 P C -2.490 174.814 177.300 0.006 0.000 1.209 107 P CA -1.050 61.984 63.100 -0.110 0.000 0.776 107 P CB 0.063 31.468 31.700 -0.492 0.000 0.876 108 P HA 0.126 nan 4.420 nan 0.000 0.266 108 P C -2.353 174.989 177.300 0.069 0.000 1.195 108 P CA -0.821 62.311 63.100 0.054 0.000 0.768 108 P CB -0.938 30.800 31.700 0.063 0.000 0.838 109 P HA 0.083 nan 4.420 nan 0.000 0.275 109 P C -0.842 176.409 177.300 -0.081 0.000 1.276 109 P CA -0.351 62.659 63.100 -0.150 0.000 0.782 109 P CB -0.179 31.419 31.700 -0.171 0.000 0.851 110 W N 2.643 123.875 121.300 -0.112 0.000 2.251 110 W HA 0.393 5.052 4.660 -0.001 0.000 0.329 110 W C 1.400 177.843 176.519 -0.127 0.000 1.234 110 W CA -0.799 56.480 57.345 -0.110 0.000 1.228 110 W CB 0.025 29.416 29.460 -0.115 0.000 1.135 110 W HN 0.374 nan 8.180 nan 0.000 0.576 111 E N 1.822 122.063 120.200 0.068 0.000 2.517 111 E HA -0.372 3.977 4.350 -0.001 0.000 0.251 111 E C 0.008 176.473 176.600 -0.224 0.000 0.990 111 E CA 2.369 58.731 56.400 -0.062 0.000 1.133 111 E CB -0.358 29.332 29.700 -0.016 0.000 1.088 111 E HN 0.611 nan 8.360 nan 0.000 0.516 112 N N 0.804 119.341 118.700 -0.272 0.000 2.417 112 N HA 0.332 5.071 4.740 -0.001 0.000 0.300 112 N C -0.909 174.361 175.510 -0.401 0.000 1.102 112 N CA -0.211 52.552 53.050 -0.478 0.000 0.886 112 N CB 1.738 39.647 38.487 -0.963 0.000 1.203 112 N HN 0.196 nan 8.380 nan 0.000 0.496 113 E N -0.046 119.910 120.200 -0.407 0.000 2.392 113 E HA 0.432 4.782 4.350 -0.001 0.000 0.279 113 E C -1.150 175.313 176.600 -0.229 0.000 0.964 113 E CA -0.822 55.335 56.400 -0.405 0.000 0.777 113 E CB 2.399 31.655 29.700 -0.739 0.000 1.249 113 E HN 0.635 nan 8.360 nan 0.000 0.449 114 A N 1.042 123.774 122.820 -0.146 0.000 2.483 114 A HA 0.132 4.451 4.320 -0.001 0.000 0.238 114 A C 1.049 178.541 177.584 -0.154 0.000 1.070 114 A CA 0.278 52.255 52.037 -0.101 0.000 0.770 114 A CB 0.205 19.171 19.000 -0.056 0.000 1.008 114 A HN 0.686 nan 8.150 nan 0.000 0.497 115 T N 1.254 115.740 114.554 -0.114 0.000 2.746 115 T HA -0.053 4.296 4.350 -0.001 0.000 0.267 115 T C 0.540 175.166 174.700 -0.123 0.000 1.039 115 T CA 1.335 63.364 62.100 -0.118 0.000 1.142 115 T CB -0.131 68.688 68.868 -0.081 0.000 0.866 115 T HN 0.671 nan 8.240 nan 0.000 0.444 116 E N 1.998 122.134 120.200 -0.106 0.000 2.146 116 E HA 0.307 4.656 4.350 -0.001 0.000 0.282 116 E C -0.242 176.281 176.600 -0.128 0.000 0.989 116 E CA -0.173 56.165 56.400 -0.104 0.000 0.799 116 E CB 0.914 30.562 29.700 -0.086 0.000 1.088 116 E HN 0.323 nan 8.360 nan 0.000 0.397 117 R N 2.824 123.239 120.500 -0.142 0.000 2.298 117 R HA 0.321 4.660 4.340 -0.001 0.000 0.310 117 R C 0.224 176.342 176.300 -0.302 0.000 1.068 117 R CA -0.259 55.685 56.100 -0.259 0.000 0.957 117 R CB 0.568 30.680 30.300 -0.313 0.000 1.003 117 R HN 0.409 nan 8.270 nan 0.000 0.454 118 I N 4.786 125.154 120.570 -0.336 0.000 2.312 118 I HA 0.162 4.332 4.170 -0.001 0.000 0.291 118 I C -0.454 175.366 176.117 -0.494 0.000 1.031 118 I CA -0.254 60.867 61.300 -0.299 0.000 1.293 118 I CB 0.376 38.263 38.000 -0.187 0.000 1.403 118 I HN 0.414 nan 8.210 nan 0.000 0.484 119 Y N 4.185 124.286 120.300 -0.331 0.000 2.487 119 Y HA 0.442 4.992 4.550 -0.001 0.000 0.337 119 Y C -0.273 175.170 175.900 -0.763 0.000 1.076 119 Y CA -0.717 57.079 58.100 -0.507 0.000 1.115 119 Y CB 1.399 39.413 38.460 -0.744 0.000 1.235 119 Y HN 0.442 nan 8.280 nan 0.000 0.468 120 H N 1.697 120.651 119.070 -0.194 0.000 2.587 120 H HA 0.385 4.941 4.556 -0.001 0.000 0.325 120 H C -1.215 174.061 175.328 -0.088 0.000 1.012 120 H CA -0.824 55.151 56.048 -0.122 0.000 1.213 120 H CB 0.623 30.353 29.762 -0.053 0.000 1.431 120 H HN 0.433 nan 8.280 nan 0.000 0.492 121 F N 1.471 121.674 119.950 0.422 0.000 2.410 121 F HA 0.536 5.062 4.527 -0.001 0.000 0.324 121 F C 0.575 176.515 175.800 0.233 0.000 1.093 121 F CA -1.131 57.096 58.000 0.378 0.000 1.028 121 F CB 1.096 40.413 39.000 0.528 0.000 1.309 121 F HN 0.290 nan 8.300 nan 0.000 0.499 122 V N -1.390 118.729 119.914 0.341 0.000 3.074 122 V HA 0.662 4.781 4.120 -0.001 0.000 0.314 122 V C -0.339 175.745 176.094 -0.017 0.000 1.117 122 V CA -1.545 60.825 62.300 0.116 0.000 1.014 122 V CB 1.162 33.025 31.823 0.067 0.000 1.057 122 V HN 0.693 nan 8.190 nan 0.000 0.438 123 V N 0.628 120.487 119.914 -0.091 0.000 2.681 123 V HA 0.471 4.591 4.120 -0.001 0.000 0.306 123 V C 1.535 177.552 176.094 -0.129 0.000 1.077 123 V CA 0.960 63.162 62.300 -0.162 0.000 1.224 123 V CB -0.592 31.154 31.823 -0.128 0.000 0.879 123 V HN 2.583 nan 8.190 nan 0.000 0.494 124 G N 2.234 110.933 108.800 -0.169 0.000 2.213 124 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.236 124 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.236 124 G C 0.233 175.077 174.900 -0.094 0.000 0.991 124 G CA 0.307 45.342 45.100 -0.109 0.000 0.629 124 G HN 1.310 nan 8.290 nan 0.000 0.517 125 Q N 0.869 120.599 119.800 -0.116 0.000 2.255 125 Q HA 0.635 4.974 4.340 -0.001 0.000 0.280 125 Q C 0.475 176.417 176.000 -0.098 0.000 1.068 125 Q CA 0.352 56.107 55.803 -0.079 0.000 0.911 125 Q CB 0.365 29.099 28.738 -0.007 0.000 1.157 125 Q HN 0.518 nan 8.270 nan 0.000 0.380 126 M N 3.583 123.131 119.600 -0.087 0.000 2.367 126 M HA 0.547 5.027 4.480 -0.001 0.000 0.339 126 M C -1.397 174.825 176.300 -0.130 0.000 1.177 126 M CA -0.696 54.546 55.300 -0.096 0.000 1.068 126 M CB 1.301 33.817 32.600 -0.140 0.000 1.602 126 M HN 0.458 nan 8.290 nan 0.000 0.457 127 V N 4.664 124.512 119.914 -0.110 0.000 2.524 127 V HA 0.346 4.466 4.120 -0.001 0.000 0.297 127 V C -1.483 174.582 176.094 -0.048 0.000 1.035 127 V CA -0.587 61.626 62.300 -0.144 0.000 0.867 127 V CB 1.683 33.281 31.823 -0.376 0.000 1.004 127 V HN 0.682 nan 8.190 nan 0.000 0.426 128 Y N 4.754 125.013 120.300 -0.068 0.000 2.335 128 Y HA 0.487 5.036 4.550 -0.001 0.000 0.331 128 Y C -0.112 175.795 175.900 0.011 0.000 1.094 128 Y CA 0.048 58.166 58.100 0.029 0.000 1.253 128 Y CB 0.644 39.108 38.460 0.007 0.000 1.203 128 Y HN 0.515 nan 8.280 nan 0.000 0.508 129 Y N 2.005 122.438 120.300 0.222 0.000 2.420 129 Y HA 0.474 5.024 4.550 -0.001 0.000 0.334 129 Y C -0.343 175.665 175.900 0.180 0.000 1.094 129 Y CA -0.955 57.262 58.100 0.195 0.000 1.126 129 Y CB 1.764 40.304 38.460 0.134 0.000 1.217 129 Y HN 0.489 nan 8.280 nan 0.000 0.462 130 Q N 0.621 120.588 119.800 0.278 0.000 2.320 130 Q HA 0.520 4.860 4.340 -0.001 0.000 0.272 130 Q C -1.731 174.357 176.000 0.146 0.000 1.023 130 Q CA -0.873 55.050 55.803 0.201 0.000 0.855 130 Q CB 1.053 29.881 28.738 0.151 0.000 1.367 130 Q HN 0.617 nan 8.270 nan 0.000 0.406 131 c N 2.036 120.713 118.600 0.129 0.000 2.633 131 c HA 0.190 4.760 4.570 -0.001 0.000 0.415 131 c C 1.181 175.335 174.090 0.107 0.000 1.393 131 c CA -0.555 55.836 56.329 0.104 0.000 1.700 131 c CB -0.061 42.529 42.510 0.133 0.000 2.541 131 c HN 0.685 nan 8.230 nan 0.000 0.603 132 V N 6.570 126.519 119.914 0.059 0.000 2.901 132 V HA 0.065 4.185 4.120 -0.001 0.000 0.307 132 V C 0.780 176.988 176.094 0.191 0.000 1.084 132 V CA 0.031 62.379 62.300 0.080 0.000 1.184 132 V CB 0.789 32.619 31.823 0.012 0.000 0.941 132 V HN 0.944 nan 8.190 nan 0.000 0.493 133 Q N 5.259 125.139 119.800 0.134 0.000 2.520 133 Q HA 0.103 4.442 4.340 -0.001 0.000 0.320 133 Q C 0.743 176.829 176.000 0.143 0.000 1.104 133 Q CA 0.730 56.602 55.803 0.116 0.000 1.062 133 Q CB -0.665 28.113 28.738 0.066 0.000 1.005 133 Q HN 1.559 nan 8.270 nan 0.000 0.390 134 G N 2.340 111.197 108.800 0.096 0.000 2.205 134 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.180 134 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.180 134 G C -0.725 174.057 174.900 -0.196 0.000 1.004 134 G CA -0.389 44.686 45.100 -0.041 0.000 0.670 134 G HN 0.547 nan 8.290 nan 0.000 0.496 135 Y N 0.187 120.480 120.300 -0.012 0.000 2.409 135 Y HA 0.736 5.285 4.550 -0.001 0.000 0.343 135 Y C 0.646 176.545 175.900 -0.001 0.000 0.973 135 Y CA -0.982 57.108 58.100 -0.017 0.000 1.064 135 Y CB 1.488 39.946 38.460 -0.003 0.000 1.207 135 Y HN 0.140 nan 8.280 nan 0.000 0.452 136 R N 1.791 122.356 120.500 0.107 0.000 2.308 136 R HA 0.727 5.066 4.340 -0.001 0.000 0.305 136 R C -0.771 175.564 176.300 0.058 0.000 1.053 136 R CA -0.408 55.729 56.100 0.062 0.000 0.957 136 R CB 0.627 30.939 30.300 0.020 0.000 1.022 136 R HN 0.804 nan 8.270 nan 0.000 0.461 137 A N 4.977 127.808 122.820 0.018 0.000 2.274 137 A HA 0.371 4.690 4.320 -0.001 0.000 0.309 137 A C -0.934 176.544 177.584 -0.177 0.000 1.226 137 A CA -0.581 51.393 52.037 -0.104 0.000 0.853 137 A CB 0.577 19.499 19.000 -0.130 0.000 1.146 137 A HN 0.721 nan 8.150 nan 0.000 0.518 138 L N 4.463 125.553 121.223 -0.221 0.000 2.294 138 L HA 0.406 4.745 4.340 -0.001 0.000 0.283 138 L C -0.710 176.023 176.870 -0.228 0.000 1.015 138 L CA -0.457 54.292 54.840 -0.152 0.000 0.831 138 L CB 0.600 42.626 42.059 -0.055 0.000 1.217 138 L HN 0.741 nan 8.230 nan 0.000 0.420 139 H N 4.289 123.372 119.070 0.022 0.000 2.458 139 H HA 0.427 4.983 4.556 -0.001 0.000 0.330 139 H C -0.649 174.682 175.328 0.005 0.000 1.111 139 H CA -0.777 55.279 56.048 0.014 0.000 1.245 139 H CB 1.881 31.654 29.762 0.019 0.000 1.456 139 H HN 0.376 nan 8.280 nan 0.000 0.488 140 R N 1.801 122.371 120.500 0.117 0.000 2.734 140 R HA 0.372 4.711 4.340 -0.001 0.000 0.268 140 R C -0.298 176.030 176.300 0.046 0.000 1.785 140 R CA 0.073 56.210 56.100 0.062 0.000 1.461 140 R CB -0.055 30.263 30.300 0.029 0.000 1.308 140 R HN 1.017 nan 8.270 nan 0.000 0.586 141 G N 2.910 111.737 108.800 0.044 0.000 2.610 141 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.304 141 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.304 141 G C -2.614 172.300 174.900 0.023 0.000 1.309 141 G CA -0.618 44.493 45.100 0.018 0.000 0.906 141 G HN 0.486 nan 8.290 nan 0.000 0.521 142 P HA 0.425 nan 4.420 nan 0.000 0.266 142 P C 0.294 177.603 177.300 0.015 0.000 1.195 142 P CA 0.860 63.951 63.100 -0.015 0.000 0.768 142 P CB 1.040 32.719 31.700 -0.035 0.000 0.838 143 A N 2.086 124.927 122.820 0.035 0.000 2.577 143 A HA 0.152 4.472 4.320 -0.001 0.000 0.280 143 A C 0.660 178.320 177.584 0.127 0.000 1.331 143 A CA -0.163 51.943 52.037 0.116 0.000 0.935 143 A CB -0.369 18.773 19.000 0.236 0.000 1.082 143 A HN 0.616 nan 8.150 nan 0.000 0.525 144 E N -0.960 119.262 120.200 0.037 0.000 2.336 144 E HA 0.572 4.921 4.350 -0.001 0.000 0.267 144 E C -1.250 175.392 176.600 0.070 0.000 0.906 144 E CA -0.773 55.664 56.400 0.062 0.000 0.781 144 E CB 1.309 30.904 29.700 -0.175 0.000 1.261 144 E HN -0.061 nan 8.360 nan 0.000 0.436 145 S N 0.618 116.421 115.700 0.171 0.000 2.473 145 S HA 0.530 4.999 4.470 -0.001 0.000 0.307 145 S C -1.029 173.706 174.600 0.224 0.000 1.094 145 S CA -0.579 57.741 58.200 0.201 0.000 1.070 145 S CB 0.817 64.193 63.200 0.292 0.000 1.019 145 S HN 0.378 nan 8.310 nan 0.000 0.480 146 V N 4.165 124.156 119.914 0.127 0.000 2.448 146 V HA 0.413 4.532 4.120 -0.001 0.000 0.295 146 V C 0.293 176.237 176.094 -0.250 0.000 1.025 146 V CA -1.105 61.174 62.300 -0.036 0.000 0.859 146 V CB 1.167 32.942 31.823 -0.080 0.000 0.988 146 V HN 1.016 nan 8.190 nan 0.000 0.431 147 c N 6.849 125.053 118.600 -0.660 0.000 2.619 147 c HA 0.366 4.935 4.570 -0.001 0.000 0.389 147 c C 0.560 174.367 174.090 -0.472 0.000 1.314 147 c CA -0.273 55.462 56.329 -0.990 0.000 1.678 147 c CB -1.546 40.148 42.510 -1.360 0.000 2.398 147 c HN 0.943 nan 8.230 nan 0.000 0.582 148 K N 4.610 124.799 120.400 -0.351 0.000 2.245 148 K HA 0.640 4.959 4.320 -0.001 0.000 0.234 148 K C -0.514 175.983 176.600 -0.171 0.000 1.021 148 K CA -0.842 55.324 56.287 -0.203 0.000 0.898 148 K CB 1.241 33.660 32.500 -0.134 0.000 1.163 148 K HN 0.450 nan 8.250 nan 0.000 0.459 149 M N 2.401 121.933 119.600 -0.114 0.000 2.106 149 M HA 0.139 4.619 4.480 -0.001 0.000 0.288 149 M C -0.114 176.152 176.300 -0.057 0.000 0.941 149 M CA -0.392 54.856 55.300 -0.087 0.000 0.934 149 M CB 0.990 33.538 32.600 -0.086 0.000 1.551 149 M HN 0.872 nan 8.290 nan 0.000 0.437 150 T N 0.399 114.933 114.554 -0.032 0.000 3.367 150 T HA 0.210 4.560 4.350 -0.001 0.000 0.330 150 T C 0.550 175.262 174.700 0.020 0.000 1.269 150 T CA 0.177 62.279 62.100 0.004 0.000 0.912 150 T CB -0.064 68.819 68.868 0.025 0.000 2.087 150 T HN 0.692 nan 8.240 nan 0.000 0.562 151 H N -0.013 119.045 119.070 -0.020 0.000 3.220 151 H HA 0.401 4.957 4.556 -0.001 0.000 0.225 151 H C 1.463 176.782 175.328 -0.014 0.000 1.869 151 H CA 0.729 56.767 56.048 -0.016 0.000 1.428 151 H CB -1.199 28.556 29.762 -0.012 0.000 1.792 151 H HN 1.027 nan 8.280 nan 0.000 0.595 152 G N 2.266 111.071 108.800 0.008 0.000 2.175 152 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.244 152 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.244 152 G C 0.148 175.062 174.900 0.023 0.000 0.982 152 G CA 0.115 45.224 45.100 0.016 0.000 0.641 152 G HN 0.499 nan 8.290 nan 0.000 0.527 153 K N 2.038 122.455 120.400 0.027 0.000 2.425 153 K HA 0.601 4.920 4.320 -0.001 0.000 0.259 153 K C 0.674 177.269 176.600 -0.008 0.000 0.978 153 K CA 0.187 56.485 56.287 0.018 0.000 0.883 153 K CB 0.946 33.465 32.500 0.031 0.000 1.110 153 K HN 0.364 nan 8.250 nan 0.000 0.436 154 T N 1.492 116.032 114.554 -0.023 0.000 2.899 154 T HA 0.559 4.909 4.350 -0.001 0.000 0.295 154 T C -0.020 174.644 174.700 -0.060 0.000 1.033 154 T CA -0.584 61.473 62.100 -0.072 0.000 1.084 154 T CB 0.722 69.532 68.868 -0.097 0.000 0.979 154 T HN 0.718 nan 8.240 nan 0.000 0.532 155 R N 0.584 121.004 120.500 -0.134 0.000 2.710 155 R HA 0.569 4.908 4.340 -0.001 0.000 0.270 155 R C -2.143 174.037 176.300 -0.200 0.000 1.021 155 R CA -1.271 54.790 56.100 -0.065 0.000 0.889 155 R CB 0.956 31.255 30.300 -0.002 0.000 1.243 155 R HN 0.633 nan 8.270 nan 0.000 0.464 156 W N 1.855 123.149 121.300 -0.009 0.000 2.478 156 W HA 0.351 5.010 4.660 -0.001 0.000 0.318 156 W C 0.355 176.849 176.519 -0.042 0.000 1.062 156 W CA -0.323 57.004 57.345 -0.030 0.000 1.210 156 W CB 2.213 31.651 29.460 -0.036 0.000 1.325 156 W HN 0.684 nan 8.180 nan 0.000 0.496 157 T N -0.234 114.409 114.554 0.148 0.000 2.856 157 T HA 0.110 4.459 4.350 -0.001 0.000 0.306 157 T C -0.093 174.638 174.700 0.051 0.000 1.062 157 T CA -0.525 61.614 62.100 0.065 0.000 1.083 157 T CB 1.063 69.942 68.868 0.018 0.000 0.984 157 T HN 0.345 nan 8.240 nan 0.000 0.542 158 Q N 2.592 122.389 119.800 -0.005 0.000 2.322 158 Q HA 0.350 4.690 4.340 -0.001 0.000 0.256 158 Q C -2.354 173.579 176.000 -0.111 0.000 0.960 158 Q CA -2.369 53.398 55.803 -0.061 0.000 0.934 158 Q CB 0.819 29.528 28.738 -0.048 0.000 1.200 158 Q HN 0.494 nan 8.270 nan 0.000 0.435 159 P HA -0.032 nan 4.420 nan 0.000 0.267 159 P C -0.792 176.396 177.300 -0.185 0.000 1.209 159 P CA 0.121 63.056 63.100 -0.276 0.000 0.763 159 P CB 0.704 31.965 31.700 -0.732 0.000 0.816 160 Q N 2.665 122.414 119.800 -0.084 0.000 3.247 160 Q HA 0.258 4.597 4.340 -0.001 0.000 0.326 160 Q C -0.296 175.694 176.000 -0.017 0.000 1.402 160 Q CA -0.196 55.582 55.803 -0.041 0.000 0.994 160 Q CB -0.051 28.682 28.738 -0.008 0.000 1.647 160 Q HN 0.412 nan 8.270 nan 0.000 0.523 161 L N 0.357 121.538 121.223 -0.071 0.000 2.464 161 L HA 0.565 4.905 4.340 -0.001 0.000 0.266 161 L C -1.565 175.245 176.870 -0.099 0.000 0.965 161 L CA -0.505 54.278 54.840 -0.096 0.000 0.833 161 L CB 1.782 43.796 42.059 -0.075 0.000 1.296 161 L HN 0.136 nan 8.230 nan 0.000 0.405 162 I N 4.195 124.705 120.570 -0.100 0.000 2.433 162 I HA 0.459 4.629 4.170 -0.001 0.000 0.292 162 I C -0.894 175.207 176.117 -0.026 0.000 1.001 162 I CA -0.409 60.863 61.300 -0.048 0.000 1.119 162 I CB 1.856 39.840 38.000 -0.026 0.000 1.289 162 I HN 0.566 nan 8.210 nan 0.000 0.438 163 c N 4.198 122.822 118.600 0.040 0.000 2.298 163 c HA 0.697 5.267 4.570 -0.001 0.000 0.323 163 c C 0.278 174.505 174.090 0.229 0.000 1.284 163 c CA -0.396 56.003 56.329 0.117 0.000 1.577 163 c CB 0.632 43.207 42.510 0.109 0.000 2.249 163 c HN 0.734 nan 8.230 nan 0.000 0.497 164 T N 1.702 116.384 114.554 0.213 0.000 2.907 164 T HA 0.652 5.001 4.350 -0.001 0.000 0.292 164 T C 0.540 175.322 174.700 0.137 0.000 1.043 164 T CA -0.298 61.915 62.100 0.188 0.000 1.003 164 T CB 1.788 70.704 68.868 0.081 0.000 1.084 164 T HN 0.868 nan 8.240 nan 0.000 0.483 165 G N 0.000 108.765 108.800 -0.058 0.000 5.446 165 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 165 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 165 G CA 0.000 44.848 45.100 -0.420 0.000 0.502 165 G HN 0.000 nan 8.290 nan 0.000 0.925