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 1wbi_1_G DATA FIRST_RESID 2 DATA SEQUENCE RKcSLTGEWD NDLGSIMTIG AVNDNGEFDG TYITAVADNP GNITLSPLLG DATA SEQUENCE IQHKRASQPT FGFTVHWNFS ESTSVFVGQc FVDRSGKEVL KTKWLQRLAV DATA SEQUENCE DDISDDWIAT RVGNNDFTRQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.308 176.300 0.013 0.000 0.893 2 R CA 0.000 56.104 56.100 0.007 0.000 0.921 2 R CB 0.000 30.306 30.300 0.011 0.000 0.687 3 K N 1.953 122.367 120.400 0.024 0.000 2.355 3 K HA 0.142 4.463 4.320 0.000 0.000 0.270 3 K C 0.302 176.934 176.600 0.054 0.000 1.003 3 K CA 0.302 56.614 56.287 0.042 0.000 0.957 3 K CB 0.592 33.122 32.500 0.051 0.000 0.939 3 K HN 0.883 nan 8.250 nan 0.000 0.482 4 c N 0.926 119.578 118.600 0.087 0.000 4.417 4 c HA -0.154 4.416 4.570 0.000 0.000 0.284 4 c C 0.877 174.983 174.090 0.026 0.000 1.379 4 c CA 0.824 57.198 56.329 0.076 0.000 1.918 4 c CB -2.569 39.972 42.510 0.052 0.000 1.280 4 c HN 0.791 nan 8.230 nan 0.000 0.783 5 S N -0.447 115.270 115.700 0.027 0.000 2.481 5 S HA 0.498 4.968 4.470 0.000 0.000 0.276 5 S C 0.953 175.545 174.600 -0.013 0.000 1.247 5 S CA -0.599 57.593 58.200 -0.013 0.000 1.053 5 S CB 0.391 63.584 63.200 -0.011 0.000 0.925 5 S HN 0.472 nan 8.310 nan 0.000 0.491 6 L N 3.970 125.091 121.223 -0.170 0.000 2.376 6 L HA -0.002 4.338 4.340 0.000 0.000 0.219 6 L C 1.191 178.025 176.870 -0.060 0.000 1.133 6 L CA 0.319 55.004 54.840 -0.258 0.000 0.816 6 L CB -0.779 40.748 42.059 -0.887 0.000 0.933 6 L HN 0.602 nan 8.230 nan 0.000 0.449 7 T N 0.794 115.285 114.554 -0.105 0.000 2.905 7 T HA 0.341 4.691 4.350 0.000 0.000 0.299 7 T C 0.619 175.290 174.700 -0.048 0.000 1.024 7 T CA 0.862 62.918 62.100 -0.073 0.000 1.151 7 T CB 0.671 69.501 68.868 -0.064 0.000 0.987 7 T HN 0.636 nan 8.240 nan 0.000 0.535 8 G N 3.060 111.816 108.800 -0.073 0.000 2.280 8 G HA2 0.175 4.136 3.960 0.000 0.000 0.277 8 G HA3 0.175 4.136 3.960 0.000 0.000 0.277 8 G C -1.878 172.903 174.900 -0.199 0.000 1.288 8 G CA -0.965 44.024 45.100 -0.185 0.000 1.075 8 G HN 0.603 nan 8.290 nan 0.000 0.480 9 E N -0.722 119.249 120.200 -0.382 0.000 2.210 9 E HA 0.717 5.067 4.350 0.000 0.000 0.266 9 E C -1.275 175.072 176.600 -0.421 0.000 0.883 9 E CA -0.232 56.016 56.400 -0.253 0.000 0.761 9 E CB 1.584 31.182 29.700 -0.169 0.000 1.156 9 E HN 0.562 nan 8.360 nan 0.000 0.412 10 W N 1.437 122.699 121.300 -0.064 0.000 3.033 10 W HA 0.440 5.100 4.660 0.000 0.000 0.336 10 W C -0.923 175.641 176.519 0.075 0.000 1.173 10 W CA -0.650 56.709 57.345 0.022 0.000 1.185 10 W CB 1.535 31.015 29.460 0.032 0.000 1.425 10 W HN 0.424 nan 8.180 nan 0.000 0.536 11 D N 0.189 120.798 120.400 0.349 0.000 2.523 11 D HA 0.527 5.167 4.640 0.000 0.000 0.236 11 D C -0.633 175.734 176.300 0.112 0.000 1.094 11 D CA -0.819 53.298 54.000 0.195 0.000 0.942 11 D CB 1.112 41.956 40.800 0.075 0.000 1.447 11 D HN 0.290 nan 8.370 nan 0.000 0.479 12 N N -1.391 117.235 118.700 -0.123 0.000 2.619 12 N HA 0.212 4.952 4.740 0.000 0.000 0.294 12 N C 0.362 175.799 175.510 -0.121 0.000 1.279 12 N CA -0.671 52.175 53.050 -0.339 0.000 0.867 12 N CB 0.617 38.543 38.487 -0.936 0.000 1.329 12 N HN 0.441 nan 8.380 nan 0.000 0.557 13 D N -0.477 119.869 120.400 -0.090 0.000 2.310 13 D HA -0.123 4.517 4.640 0.000 0.000 0.212 13 D C 1.114 177.423 176.300 0.015 0.000 0.965 13 D CA 0.787 54.783 54.000 -0.007 0.000 0.879 13 D CB -0.043 40.772 40.800 0.025 0.000 0.921 13 D HN 0.479 nan 8.370 nan 0.000 0.510 14 L N -0.498 120.734 121.223 0.016 0.000 2.558 14 L HA 0.239 4.579 4.340 0.000 0.000 0.225 14 L C 1.773 178.660 176.870 0.028 0.000 1.128 14 L CA 0.535 55.400 54.840 0.042 0.000 0.868 14 L CB 0.066 42.171 42.059 0.078 0.000 1.006 14 L HN 0.284 nan 8.230 nan 0.000 0.454 15 G N -0.771 108.035 108.800 0.009 0.000 2.176 15 G HA2 -0.252 3.708 3.960 0.000 0.000 0.232 15 G HA3 -0.252 3.708 3.960 0.000 0.000 0.232 15 G C 0.350 175.255 174.900 0.008 0.000 0.986 15 G CA 0.177 45.283 45.100 0.009 0.000 0.643 15 G HN 0.288 nan 8.290 nan 0.000 0.522 16 S N -0.015 115.693 115.700 0.013 0.000 2.579 16 S HA 0.653 5.123 4.470 0.000 0.000 0.275 16 S C 0.392 174.952 174.600 -0.066 0.000 1.345 16 S CA 0.248 58.448 58.200 0.001 0.000 1.031 16 S CB 1.153 64.411 63.200 0.096 0.000 0.892 16 S HN 0.435 nan 8.310 nan 0.000 0.529 17 I N 2.275 122.762 120.570 -0.139 0.000 2.608 17 I HA 0.510 4.680 4.170 0.000 0.000 0.295 17 I C -0.356 175.601 176.117 -0.268 0.000 1.049 17 I CA -0.593 60.642 61.300 -0.107 0.000 1.063 17 I CB 1.742 39.713 38.000 -0.048 0.000 1.248 17 I HN 0.599 nan 8.210 nan 0.000 0.424 18 M N 2.949 122.462 119.600 -0.145 0.000 2.501 18 M HA 0.671 5.152 4.480 0.000 0.000 0.293 18 M C -1.509 174.769 176.300 -0.037 0.000 1.192 18 M CA -0.403 54.785 55.300 -0.188 0.000 0.886 18 M CB 2.378 34.777 32.600 -0.336 0.000 1.710 18 M HN 0.308 nan 8.290 nan 0.000 0.457 19 T N 3.569 118.090 114.554 -0.055 0.000 2.792 19 T HA 0.695 5.045 4.350 0.000 0.000 0.280 19 T C -0.540 174.125 174.700 -0.058 0.000 0.990 19 T CA -0.463 61.618 62.100 -0.033 0.000 0.960 19 T CB 1.143 69.990 68.868 -0.035 0.000 0.939 19 T HN 0.593 nan 8.240 nan 0.000 0.439 20 I N 2.063 122.598 120.570 -0.059 0.000 2.441 20 I HA 0.561 4.731 4.170 0.000 0.000 0.295 20 I C 1.094 177.174 176.117 -0.063 0.000 0.994 20 I CA -0.768 60.468 61.300 -0.107 0.000 1.144 20 I CB 1.885 39.711 38.000 -0.291 0.000 1.314 20 I HN 0.731 nan 8.210 nan 0.000 0.445 21 G N 3.250 112.039 108.800 -0.020 0.000 2.531 21 G HA2 0.583 4.544 3.960 0.000 0.000 0.253 21 G HA3 0.583 4.544 3.960 0.000 0.000 0.253 21 G C -0.188 174.711 174.900 -0.001 0.000 1.439 21 G CA -0.460 44.637 45.100 -0.006 0.000 1.056 21 G HN 0.757 nan 8.290 nan 0.000 0.555 22 A N -1.390 121.436 122.820 0.011 0.000 2.462 22 A HA 0.458 4.778 4.320 0.000 0.000 0.243 22 A C 0.034 177.648 177.584 0.050 0.000 1.076 22 A CA -0.125 51.920 52.037 0.013 0.000 0.773 22 A CB 0.317 19.323 19.000 0.010 0.000 1.010 22 A HN 0.713 nan 8.150 nan 0.000 0.493 23 V N 4.521 124.461 119.914 0.044 0.000 2.383 23 V HA 0.184 4.304 4.120 0.000 0.000 0.275 23 V C 0.490 176.621 176.094 0.061 0.000 1.036 23 V CA -0.674 61.680 62.300 0.091 0.000 0.889 23 V CB 0.578 32.441 31.823 0.066 0.000 0.985 23 V HN 1.087 nan 8.190 nan 0.000 0.459 24 N N 3.408 122.146 118.700 0.063 0.000 2.366 24 N HA 0.109 4.849 4.740 0.000 0.000 0.277 24 N C 0.548 176.075 175.510 0.028 0.000 1.275 24 N CA -0.492 52.578 53.050 0.033 0.000 0.964 24 N CB 0.364 38.863 38.487 0.019 0.000 1.167 24 N HN 0.415 nan 8.380 nan 0.000 0.568 25 D N -1.055 119.354 120.400 0.016 0.000 2.263 25 D HA -0.101 4.539 4.640 0.000 0.000 0.208 25 D C 0.534 176.841 176.300 0.012 0.000 0.971 25 D CA 1.139 55.148 54.000 0.014 0.000 0.867 25 D CB -0.431 40.374 40.800 0.008 0.000 0.929 25 D HN 0.633 nan 8.370 nan 0.000 0.492 26 N N -0.700 118.003 118.700 0.005 0.000 2.398 26 N HA 0.130 4.871 4.740 0.000 0.000 0.188 26 N C 1.017 176.523 175.510 -0.007 0.000 1.122 26 N CA 0.342 53.387 53.050 -0.008 0.000 0.866 26 N CB 0.792 39.267 38.487 -0.019 0.000 0.970 26 N HN 0.128 nan 8.380 nan 0.000 0.462 27 G N 1.180 109.996 108.800 0.026 0.000 2.157 27 G HA2 -0.265 3.695 3.960 0.000 0.000 0.248 27 G HA3 -0.265 3.695 3.960 0.000 0.000 0.248 27 G C -0.265 174.700 174.900 0.108 0.000 0.979 27 G CA -0.173 44.967 45.100 0.068 0.000 0.650 27 G HN 0.370 nan 8.290 nan 0.000 0.529 28 E N -0.395 119.828 120.200 0.038 0.000 2.313 28 E HA 0.643 4.993 4.350 0.000 0.000 0.272 28 E C 0.010 176.645 176.600 0.059 0.000 1.038 28 E CA -0.275 56.093 56.400 -0.053 0.000 0.863 28 E CB 0.705 30.356 29.700 -0.082 0.000 1.060 28 E HN 0.642 nan 8.360 nan 0.000 0.402 29 F N -0.675 119.255 119.950 -0.033 0.000 2.654 29 F HA 0.502 5.029 4.527 0.000 0.000 0.308 29 F C -1.201 174.561 175.800 -0.062 0.000 1.108 29 F CA -1.380 56.588 58.000 -0.054 0.000 0.957 29 F CB 1.126 40.078 39.000 -0.080 0.000 1.309 29 F HN 0.337 nan 8.300 nan 0.000 0.446 30 D N -0.088 120.404 120.400 0.153 0.000 2.553 30 D HA 0.894 5.534 4.640 0.000 0.000 0.249 30 D C -0.179 176.180 176.300 0.099 0.000 1.062 30 D CA -0.768 53.274 54.000 0.071 0.000 1.085 30 D CB 1.636 42.436 40.800 -0.001 0.000 1.350 30 D HN 1.133 nan 8.370 nan 0.000 0.575 31 G N -1.811 107.005 108.800 0.027 0.000 2.340 31 G HA2 0.498 4.459 3.960 0.000 0.000 0.299 31 G HA3 0.498 4.459 3.960 0.000 0.000 0.299 31 G C -1.629 173.266 174.900 -0.008 0.000 1.291 31 G CA -0.748 44.349 45.100 -0.006 0.000 0.841 31 G HN 0.605 nan 8.290 nan 0.000 0.500 32 T N 0.119 114.669 114.554 -0.007 0.000 2.881 32 T HA 0.558 4.908 4.350 0.000 0.000 0.290 32 T C -1.683 173.052 174.700 0.059 0.000 1.000 32 T CA -0.188 61.935 62.100 0.039 0.000 0.978 32 T CB 1.642 70.532 68.868 0.037 0.000 0.997 32 T HN 0.496 nan 8.240 nan 0.000 0.443 33 Y N 3.042 123.350 120.300 0.012 0.000 2.352 33 Y HA 0.648 5.198 4.550 0.000 0.000 0.339 33 Y C -0.645 175.374 175.900 0.200 0.000 0.992 33 Y CA -1.092 57.053 58.100 0.074 0.000 1.100 33 Y CB 0.821 39.298 38.460 0.029 0.000 1.192 33 Y HN 0.550 nan 8.280 nan 0.000 0.458 34 I N 5.633 126.271 120.570 0.113 0.000 2.405 34 I HA 0.168 4.338 4.170 0.000 0.000 0.280 34 I C 0.033 176.296 176.117 0.244 0.000 1.027 34 I CA -0.589 60.834 61.300 0.205 0.000 1.161 34 I CB 1.342 39.381 38.000 0.065 0.000 1.300 34 I HN 0.517 nan 8.210 nan 0.000 0.463 35 T N 3.933 118.791 114.554 0.507 0.000 2.884 35 T HA 0.326 4.676 4.350 0.000 0.000 0.298 35 T C 1.154 175.947 174.700 0.155 0.000 0.998 35 T CA -0.037 62.314 62.100 0.418 0.000 1.124 35 T CB 1.216 70.306 68.868 0.371 0.000 0.931 35 T HN 0.719 nan 8.240 nan 0.000 0.531 36 A N 4.373 127.261 122.820 0.113 0.000 2.169 36 A HA 0.383 4.703 4.320 0.000 0.000 0.212 36 A C 0.829 178.421 177.584 0.014 0.000 1.153 36 A CA 0.815 52.878 52.037 0.043 0.000 0.756 36 A CB -0.225 18.798 19.000 0.038 0.000 0.813 36 A HN 1.007 nan 8.150 nan 0.000 0.471 37 V N -5.352 114.569 119.914 0.012 0.000 3.007 37 V HA 0.960 5.080 4.120 0.000 0.000 0.311 37 V C -0.558 175.492 176.094 -0.074 0.000 1.120 37 V CA -0.538 61.746 62.300 -0.025 0.000 0.980 37 V CB 1.153 32.971 31.823 -0.008 0.000 1.033 37 V HN 1.151 nan 8.190 nan 0.000 0.429 38 A N 1.198 123.971 122.820 -0.079 0.000 2.586 38 A HA 0.583 4.903 4.320 0.000 0.000 0.291 38 A C 0.179 177.725 177.584 -0.062 0.000 1.062 38 A CA 0.024 52.005 52.037 -0.093 0.000 0.666 38 A CB 1.080 20.071 19.000 -0.014 0.000 1.281 38 A HN 0.795 nan 8.150 nan 0.000 0.421 39 D N 0.669 121.030 120.400 -0.066 0.000 2.149 39 D HA -0.128 4.512 4.640 0.000 0.000 0.194 39 D C -0.134 176.155 176.300 -0.019 0.000 1.001 39 D CA 1.622 55.597 54.000 -0.041 0.000 0.849 39 D CB 0.091 40.861 40.800 -0.051 0.000 0.939 39 D HN 0.499 nan 8.370 nan 0.000 0.449 40 N N 0.178 118.880 118.700 0.002 0.000 2.664 40 N HA 0.132 4.872 4.740 0.000 0.000 0.257 40 N C -2.145 173.327 175.510 -0.063 0.000 1.108 40 N CA -1.012 52.031 53.050 -0.011 0.000 0.822 40 N CB 2.383 40.881 38.487 0.019 0.000 1.199 40 N HN -0.064 nan 8.380 nan 0.000 0.529 41 P HA -0.097 nan 4.420 nan 0.000 0.218 41 P C 1.485 178.699 177.300 -0.143 0.000 1.148 41 P CA 1.034 64.059 63.100 -0.126 0.000 0.822 41 P CB 0.254 31.907 31.700 -0.079 0.000 0.784 42 G N -0.621 108.121 108.800 -0.096 0.000 2.559 42 G HA2 -0.190 3.770 3.960 0.000 0.000 0.216 42 G HA3 -0.190 3.770 3.960 0.000 0.000 0.216 42 G C 1.341 176.180 174.900 -0.102 0.000 1.126 42 G CA 0.352 45.403 45.100 -0.082 0.000 0.778 42 G HN 0.246 nan 8.290 nan 0.000 0.543 43 N N -0.095 118.519 118.700 -0.143 0.000 2.254 43 N HA 0.163 4.903 4.740 0.000 0.000 0.190 43 N C 0.632 175.857 175.510 -0.475 0.000 1.107 43 N CA -0.273 52.689 53.050 -0.148 0.000 0.869 43 N CB 0.510 39.013 38.487 0.026 0.000 0.983 43 N HN 0.258 nan 8.380 nan 0.000 0.487 44 I N 1.708 121.847 120.570 -0.718 0.000 2.752 44 I HA -0.075 4.096 4.170 0.000 0.000 0.289 44 I C 0.789 176.552 176.117 -0.591 0.000 1.197 44 I CA 0.538 61.125 61.300 -1.188 0.000 1.432 44 I CB 0.285 37.886 38.000 -0.665 0.000 1.359 44 I HN 0.088 nan 8.210 nan 0.000 0.571 45 T N 3.945 118.245 114.554 -0.423 0.000 2.865 45 T HA 0.546 4.896 4.350 0.000 0.000 0.294 45 T C -0.330 174.506 174.700 0.227 0.000 1.119 45 T CA -1.118 60.997 62.100 0.025 0.000 1.007 45 T CB 1.056 70.016 68.868 0.152 0.000 1.225 45 T HN 0.296 nan 8.240 nan 0.000 0.515 46 L N 1.980 123.318 121.223 0.192 0.000 2.525 46 L HA 0.401 4.741 4.340 0.000 0.000 0.278 46 L C 0.273 177.316 176.870 0.289 0.000 1.218 46 L CA -0.003 54.968 54.840 0.218 0.000 0.878 46 L CB 0.362 42.501 42.059 0.132 0.000 1.127 46 L HN 0.729 nan 8.230 nan 0.000 0.492 47 S N 3.342 119.227 115.700 0.308 0.000 2.536 47 S HA 0.542 5.012 4.470 0.000 0.000 0.287 47 S C -2.505 172.163 174.600 0.115 0.000 1.101 47 S CA -1.080 57.267 58.200 0.246 0.000 0.950 47 S CB 2.362 65.740 63.200 0.296 0.000 1.056 47 S HN 0.427 nan 8.310 nan 0.000 0.481 48 P HA 0.480 nan 4.420 nan 0.000 0.278 48 P C -1.268 176.009 177.300 -0.039 0.000 1.238 48 P CA -0.636 62.469 63.100 0.009 0.000 0.794 48 P CB 0.556 32.244 31.700 -0.020 0.000 0.955 49 L N 1.130 122.335 121.223 -0.031 0.000 2.333 49 L HA 0.909 5.249 4.340 0.000 0.000 0.263 49 L C -1.353 175.496 176.870 -0.034 0.000 1.014 49 L CA -1.092 53.732 54.840 -0.027 0.000 0.820 49 L CB 1.748 43.775 42.059 -0.054 0.000 1.352 49 L HN 0.186 nan 8.230 nan 0.000 0.421 50 L N 0.976 122.178 121.223 -0.035 0.000 2.526 50 L HA 1.003 5.343 4.340 0.000 0.000 0.263 50 L C -0.321 176.407 176.870 -0.237 0.000 0.943 50 L CA 0.540 55.291 54.840 -0.149 0.000 0.859 50 L CB 1.855 43.844 42.059 -0.117 0.000 1.313 50 L HN 1.105 nan 8.230 nan 0.000 0.406 51 G N 3.815 112.191 108.800 -0.707 0.000 2.619 51 G HA2 0.708 4.668 3.960 0.000 0.000 0.305 51 G HA3 0.708 4.668 3.960 0.000 0.000 0.305 51 G C -1.886 172.369 174.900 -1.075 0.000 1.330 51 G CA -0.553 44.061 45.100 -0.810 0.000 0.789 51 G HN 0.576 nan 8.290 nan 0.000 0.487 52 I N 0.218 120.496 120.570 -0.486 0.000 2.656 52 I HA 0.407 4.577 4.170 0.000 0.000 0.292 52 I C -0.545 175.727 176.117 0.257 0.000 1.144 52 I CA -0.848 60.371 61.300 -0.135 0.000 1.038 52 I CB 2.470 40.407 38.000 -0.105 0.000 1.244 52 I HN 0.753 nan 8.210 nan 0.000 0.420 53 Q N 4.222 124.240 119.800 0.362 0.000 2.348 53 Q HA 0.527 4.867 4.340 0.000 0.000 0.271 53 Q C -1.026 175.053 176.000 0.131 0.000 1.067 53 Q CA -0.932 55.073 55.803 0.338 0.000 0.839 53 Q CB 1.968 30.896 28.738 0.317 0.000 1.354 53 Q HN 0.520 nan 8.270 nan 0.000 0.447 54 H N 1.142 120.299 119.070 0.144 0.000 2.815 54 H HA 0.088 4.644 4.556 0.000 0.000 0.350 54 H C 0.020 175.392 175.328 0.074 0.000 1.080 54 H CA 0.372 56.472 56.048 0.085 0.000 1.433 54 H CB 1.354 31.151 29.762 0.059 0.000 1.432 54 H HN 0.675 nan 8.280 nan 0.000 0.592 55 K N 2.118 122.609 120.400 0.152 0.000 2.329 55 K HA 0.070 4.390 4.320 0.000 0.000 0.198 55 K C 2.073 178.723 176.600 0.084 0.000 1.085 55 K CA 0.032 56.377 56.287 0.097 0.000 0.961 55 K CB 0.466 33.005 32.500 0.065 0.000 0.971 55 K HN 0.438 nan 8.250 nan 0.000 0.502 56 R N 1.227 121.781 120.500 0.090 0.000 2.073 56 R HA 0.081 4.421 4.340 0.000 0.000 0.229 56 R C 0.872 177.203 176.300 0.052 0.000 1.120 56 R CA 0.521 56.659 56.100 0.063 0.000 0.967 56 R CB -0.168 30.168 30.300 0.060 0.000 0.862 56 R HN 0.037 nan 8.270 nan 0.000 0.436 57 A N 1.039 123.892 122.820 0.056 0.000 2.540 57 A HA 0.005 4.325 4.320 0.000 0.000 0.239 57 A C 1.303 178.904 177.584 0.028 0.000 1.061 57 A CA 0.467 52.520 52.037 0.027 0.000 0.758 57 A CB 0.370 19.367 19.000 -0.005 0.000 0.991 57 A HN 0.445 nan 8.150 nan 0.000 0.502 58 S N 1.454 117.167 115.700 0.023 0.000 2.423 58 S HA -0.096 4.374 4.470 0.000 0.000 0.231 58 S C 0.665 175.277 174.600 0.021 0.000 1.014 58 S CA 1.361 59.578 58.200 0.029 0.000 0.965 58 S CB -0.141 63.080 63.200 0.036 0.000 0.785 58 S HN 0.740 nan 8.310 nan 0.000 0.495 59 Q N 2.189 121.983 119.800 -0.009 0.000 2.907 59 Q HA 0.398 4.738 4.340 0.000 0.000 0.262 59 Q C -2.863 173.063 176.000 -0.123 0.000 0.997 59 Q CA -1.988 53.765 55.803 -0.083 0.000 0.797 59 Q CB 1.834 30.506 28.738 -0.109 0.000 1.228 59 Q HN 0.424 nan 8.270 nan 0.000 0.466 60 P HA 0.022 nan 4.420 nan 0.000 0.278 60 P C 0.096 177.434 177.300 0.064 0.000 1.238 60 P CA -0.045 63.075 63.100 0.033 0.000 0.794 60 P CB 1.128 32.906 31.700 0.130 0.000 0.955 61 T N 0.202 114.780 114.554 0.040 0.000 2.828 61 T HA 0.639 4.989 4.350 0.000 0.000 0.290 61 T C -0.107 174.756 174.700 0.271 0.000 1.019 61 T CA -0.209 61.912 62.100 0.035 0.000 1.031 61 T CB 0.036 68.872 68.868 -0.053 0.000 1.001 61 T HN 0.468 nan 8.240 nan 0.000 0.531 62 F N -2.300 117.723 119.950 0.122 0.000 2.773 62 F HA 0.804 5.331 4.527 0.000 0.000 0.314 62 F C -0.562 175.329 175.800 0.152 0.000 1.160 62 F CA -1.054 57.048 58.000 0.170 0.000 0.920 62 F CB 1.028 40.144 39.000 0.193 0.000 1.323 62 F HN 0.975 nan 8.300 nan 0.000 0.457 63 G N 0.289 109.319 108.800 0.383 0.000 2.690 63 G HA2 0.778 4.738 3.960 0.000 0.000 0.291 63 G HA3 0.778 4.738 3.960 0.000 0.000 0.291 63 G C -2.208 172.955 174.900 0.439 0.000 1.403 63 G CA -0.788 44.453 45.100 0.235 0.000 0.864 63 G HN 1.385 nan 8.290 nan 0.000 0.480 64 F N -1.795 118.303 119.950 0.246 0.000 2.693 64 F HA 0.807 5.334 4.527 0.000 0.000 0.309 64 F C -0.677 175.193 175.800 0.118 0.000 1.129 64 F CA -1.207 56.864 58.000 0.119 0.000 0.948 64 F CB 1.383 40.492 39.000 0.183 0.000 1.315 64 F HN 0.476 nan 8.300 nan 0.000 0.447 65 T N 1.992 116.691 114.554 0.241 0.000 2.823 65 T HA 0.651 5.001 4.350 0.000 0.000 0.279 65 T C -0.987 173.776 174.700 0.106 0.000 0.998 65 T CA -0.638 61.527 62.100 0.108 0.000 0.994 65 T CB 1.784 70.665 68.868 0.021 0.000 0.960 65 T HN 0.576 nan 8.240 nan 0.000 0.448 66 V N 4.150 124.018 119.914 -0.077 0.000 2.357 66 V HA 0.265 4.385 4.120 0.000 0.000 0.284 66 V C 0.049 175.779 176.094 -0.606 0.000 1.018 66 V CA -0.922 61.123 62.300 -0.425 0.000 0.841 66 V CB 1.059 32.334 31.823 -0.913 0.000 0.991 66 V HN 0.849 nan 8.190 nan 0.000 0.437 67 H N 4.987 123.773 119.070 -0.474 0.000 2.820 67 H HA 0.180 4.736 4.556 0.000 0.000 0.278 67 H C -0.867 174.235 175.328 -0.375 0.000 1.142 67 H CA -0.711 55.127 56.048 -0.351 0.000 1.346 67 H CB 0.363 30.026 29.762 -0.164 0.000 1.438 67 H HN 0.675 nan 8.280 nan 0.000 0.473 68 W N 5.371 126.469 121.300 -0.337 0.000 2.308 68 W HA 0.032 4.693 4.660 0.001 0.000 0.324 68 W C 1.060 177.309 176.519 -0.451 0.000 1.387 68 W CA -0.684 56.393 57.345 -0.447 0.000 1.250 68 W CB 0.398 29.429 29.460 -0.715 0.000 1.257 68 W HN 0.593 nan 8.180 nan 0.000 0.554 69 N N 2.079 120.843 118.700 0.106 0.000 2.398 69 N HA 0.010 4.751 4.740 0.000 0.000 0.188 69 N C 0.550 176.185 175.510 0.209 0.000 1.122 69 N CA 0.434 53.607 53.050 0.204 0.000 0.866 69 N CB -0.115 38.558 38.487 0.310 0.000 0.970 69 N HN 0.479 nan 8.380 nan 0.000 0.462 70 F N -2.037 117.996 119.950 0.138 0.000 2.781 70 F HA 0.510 5.037 4.527 0.000 0.000 0.322 70 F C 0.382 176.203 175.800 0.035 0.000 1.108 70 F CA -0.793 57.254 58.000 0.077 0.000 1.179 70 F CB -0.167 38.875 39.000 0.069 0.000 1.072 70 F HN -0.134 nan 8.300 nan 0.000 0.545 71 S N -0.918 114.606 115.700 -0.294 0.000 2.656 71 S HA 0.386 4.856 4.470 0.000 0.000 0.273 71 S C -0.004 174.493 174.600 -0.173 0.000 1.168 71 S CA -0.677 57.403 58.200 -0.200 0.000 0.817 71 S CB 1.488 64.518 63.200 -0.283 0.000 1.146 71 S HN 0.034 nan 8.310 nan 0.000 0.475 72 E N 0.883 121.014 120.200 -0.116 0.000 2.489 72 E HA 0.205 4.555 4.350 0.000 0.000 0.193 72 E C 0.547 177.095 176.600 -0.086 0.000 1.057 72 E CA 0.108 56.451 56.400 -0.096 0.000 0.866 72 E CB 0.374 30.039 29.700 -0.058 0.000 0.916 72 E HN 0.500 nan 8.360 nan 0.000 0.500 73 S N 0.171 115.825 115.700 -0.075 0.000 2.603 73 S HA 0.290 4.760 4.470 0.000 0.000 0.268 73 S C 0.002 174.687 174.600 0.142 0.000 1.317 73 S CA -0.061 58.149 58.200 0.017 0.000 1.012 73 S CB 0.818 63.990 63.200 -0.047 0.000 0.926 73 S HN -0.042 nan 8.310 nan 0.000 0.539 74 T N 2.736 117.371 114.554 0.135 0.000 2.893 74 T HA 0.554 4.904 4.350 0.000 0.000 0.293 74 T C -1.142 173.635 174.700 0.128 0.000 1.027 74 T CA -0.593 61.538 62.100 0.052 0.000 0.988 74 T CB 1.678 70.531 68.868 -0.024 0.000 1.043 74 T HN 0.504 nan 8.240 nan 0.000 0.461 75 S N 1.388 117.131 115.700 0.072 0.000 2.566 75 S HA 0.831 5.302 4.470 0.000 0.000 0.298 75 S C -0.343 174.254 174.600 -0.006 0.000 1.083 75 S CA -0.836 57.416 58.200 0.086 0.000 0.978 75 S CB 1.650 64.978 63.200 0.213 0.000 1.073 75 S HN 0.757 nan 8.310 nan 0.000 0.491 76 V N -0.078 119.797 119.914 -0.065 0.000 2.823 76 V HA 0.812 4.932 4.120 0.000 0.000 0.312 76 V C -1.449 174.512 176.094 -0.222 0.000 1.072 76 V CA -0.854 61.407 62.300 -0.065 0.000 0.937 76 V CB 1.171 32.965 31.823 -0.050 0.000 1.013 76 V HN 0.759 nan 8.190 nan 0.000 0.430 77 F N 2.202 121.924 119.950 -0.380 0.000 2.551 77 F HA 0.847 5.374 4.527 0.000 0.000 0.316 77 F C -0.126 175.462 175.800 -0.354 0.000 1.089 77 F CA -0.912 56.870 58.000 -0.363 0.000 0.915 77 F CB 2.397 40.935 39.000 -0.769 0.000 1.186 77 F HN 0.590 nan 8.300 nan 0.000 0.456 78 V N 1.786 121.658 119.914 -0.070 0.000 2.925 78 V HA 0.985 5.105 4.120 0.000 0.000 0.311 78 V C -0.582 175.312 176.094 -0.333 0.000 1.104 78 V CA -0.008 62.153 62.300 -0.231 0.000 0.954 78 V CB 1.857 33.587 31.823 -0.155 0.000 1.022 78 V HN 0.974 nan 8.190 nan 0.000 0.427 79 G N 3.744 112.102 108.800 -0.737 0.000 2.427 79 G HA2 0.495 4.455 3.960 0.000 0.000 0.306 79 G HA3 0.495 4.455 3.960 0.000 0.000 0.306 79 G C -1.833 172.637 174.900 -0.717 0.000 1.280 79 G CA -0.341 44.399 45.100 -0.600 0.000 0.837 79 G HN 0.803 nan 8.290 nan 0.000 0.482 80 Q N -1.189 118.440 119.800 -0.285 0.000 2.331 80 Q HA 0.522 4.862 4.340 0.000 0.000 0.272 80 Q C -1.298 174.647 176.000 -0.092 0.000 1.062 80 Q CA -0.722 54.943 55.803 -0.229 0.000 0.806 80 Q CB 2.563 31.039 28.738 -0.437 0.000 1.312 80 Q HN 0.816 nan 8.270 nan 0.000 0.431 81 c N 4.749 123.321 118.600 -0.047 0.000 2.347 81 c HA 0.685 5.255 4.570 0.000 0.000 0.353 81 c C -1.045 172.888 174.090 -0.261 0.000 1.273 81 c CA -0.306 56.005 56.329 -0.029 0.000 1.861 81 c CB -0.937 41.581 42.510 0.013 0.000 2.420 81 c HN 0.707 nan 8.230 nan 0.000 0.542 82 F N 4.231 124.267 119.950 0.144 0.000 2.492 82 F HA 0.671 5.198 4.527 0.000 0.000 0.327 82 F C 0.115 175.983 175.800 0.113 0.000 1.079 82 F CA -0.638 57.430 58.000 0.113 0.000 0.967 82 F CB 1.826 40.887 39.000 0.101 0.000 1.169 82 F HN 0.278 nan 8.300 nan 0.000 0.472 83 V N 1.918 122.001 119.914 0.282 0.000 2.531 83 V HA 0.312 4.433 4.120 0.000 0.000 0.301 83 V C -0.765 175.422 176.094 0.156 0.000 1.034 83 V CA -0.899 61.512 62.300 0.186 0.000 0.865 83 V CB 1.572 33.473 31.823 0.130 0.000 0.995 83 V HN 0.758 nan 8.190 nan 0.000 0.424 84 D N 4.001 124.475 120.400 0.123 0.000 2.432 84 D HA 0.235 4.875 4.640 0.000 0.000 0.258 84 D C 1.221 177.561 176.300 0.067 0.000 1.146 84 D CA -0.816 53.236 54.000 0.087 0.000 1.015 84 D CB 0.769 41.611 40.800 0.070 0.000 1.107 84 D HN 0.510 nan 8.370 nan 0.000 0.529 85 R N -0.522 120.008 120.500 0.050 0.000 2.148 85 R HA -0.114 4.226 4.340 0.000 0.000 0.227 85 R C 1.587 177.908 176.300 0.035 0.000 1.103 85 R CA 1.491 57.616 56.100 0.041 0.000 0.983 85 R CB -0.760 29.559 30.300 0.032 0.000 0.874 85 R HN 0.432 nan 8.270 nan 0.000 0.451 86 S N -0.355 115.366 115.700 0.035 0.000 2.515 86 S HA 0.116 4.586 4.470 0.000 0.000 0.231 86 S C 1.490 176.109 174.600 0.031 0.000 0.987 86 S CA 0.362 58.580 58.200 0.029 0.000 0.936 86 S CB 0.048 63.264 63.200 0.027 0.000 0.766 86 S HN 0.723 nan 8.310 nan 0.000 0.528 87 G N 0.898 109.724 108.800 0.043 0.000 2.144 87 G HA2 -0.252 3.708 3.960 0.000 0.000 0.218 87 G HA3 -0.252 3.708 3.960 0.000 0.000 0.218 87 G C -0.119 174.813 174.900 0.055 0.000 0.988 87 G CA 0.085 45.212 45.100 0.045 0.000 0.659 87 G HN 0.755 nan 8.290 nan 0.000 0.522 88 K N 1.096 121.535 120.400 0.065 0.000 2.339 88 K HA 0.433 4.754 4.320 0.000 0.000 0.286 88 K C 0.068 176.745 176.600 0.130 0.000 1.050 88 K CA -0.205 56.130 56.287 0.079 0.000 0.956 88 K CB 0.309 32.853 32.500 0.075 0.000 0.990 88 K HN 0.393 nan 8.250 nan 0.000 0.475 89 E N 2.386 122.682 120.200 0.160 0.000 2.216 89 E HA 0.295 4.645 4.350 0.000 0.000 0.279 89 E C -1.152 175.651 176.600 0.338 0.000 0.997 89 E CA -0.885 55.669 56.400 0.257 0.000 0.817 89 E CB 2.044 31.931 29.700 0.311 0.000 1.096 89 E HN 0.220 nan 8.360 nan 0.000 0.393 90 V N 4.008 124.133 119.914 0.351 0.000 2.638 90 V HA 0.263 4.384 4.120 0.000 0.000 0.306 90 V C -0.609 175.702 176.094 0.361 0.000 1.052 90 V CA -0.823 61.697 62.300 0.366 0.000 0.885 90 V CB 1.419 33.426 31.823 0.305 0.000 0.999 90 V HN 0.549 nan 8.190 nan 0.000 0.424 91 L N 5.137 126.545 121.223 0.307 0.000 2.261 91 L HA 0.512 4.852 4.340 0.000 0.000 0.289 91 L C 0.096 177.231 176.870 0.442 0.000 1.059 91 L CA -0.580 54.436 54.840 0.293 0.000 0.816 91 L CB 0.662 42.736 42.059 0.025 0.000 1.191 91 L HN 0.444 nan 8.230 nan 0.000 0.431 92 K N 3.399 124.058 120.400 0.432 0.000 2.267 92 K HA 0.379 4.699 4.320 0.000 0.000 0.282 92 K C 0.142 176.929 176.600 0.311 0.000 1.078 92 K CA -0.173 56.339 56.287 0.376 0.000 0.903 92 K CB 1.526 34.269 32.500 0.404 0.000 1.111 92 K HN 0.687 nan 8.250 nan 0.000 0.475 93 T N 0.073 114.841 114.554 0.357 0.000 2.907 93 T HA 0.612 4.962 4.350 0.000 0.000 0.292 93 T C -0.390 174.455 174.700 0.243 0.000 1.043 93 T CA -0.934 61.363 62.100 0.329 0.000 1.003 93 T CB 2.094 71.337 68.868 0.625 0.000 1.084 93 T HN 0.308 nan 8.240 nan 0.000 0.483 94 K N 1.276 121.745 120.400 0.116 0.000 2.328 94 K HA 0.691 5.011 4.320 0.000 0.000 0.246 94 K C -0.957 175.621 176.600 -0.037 0.000 0.955 94 K CA -0.942 55.320 56.287 -0.042 0.000 0.817 94 K CB 2.035 34.465 32.500 -0.116 0.000 1.208 94 K HN 0.813 nan 8.250 nan 0.000 0.432 95 W N 2.282 123.446 121.300 -0.226 0.000 3.031 95 W HA 0.612 5.273 4.660 0.000 0.000 0.337 95 W C -1.888 174.447 176.519 -0.307 0.000 1.187 95 W CA -1.059 56.004 57.345 -0.470 0.000 1.166 95 W CB 0.501 29.341 29.460 -1.033 0.000 1.437 95 W HN 0.293 nan 8.180 nan 0.000 0.551 96 L N 2.118 123.416 121.223 0.125 0.000 2.365 96 L HA 0.382 4.722 4.340 0.000 0.000 0.273 96 L C -0.162 176.843 176.870 0.225 0.000 1.000 96 L CA -0.727 54.210 54.840 0.161 0.000 0.819 96 L CB 2.273 44.345 42.059 0.021 0.000 1.284 96 L HN 0.510 nan 8.230 nan 0.000 0.418 97 Q N 3.141 123.119 119.800 0.296 0.000 2.333 97 Q HA 0.410 4.750 4.340 0.000 0.000 0.265 97 Q C -0.897 175.153 176.000 0.083 0.000 0.989 97 Q CA -0.929 54.960 55.803 0.143 0.000 0.842 97 Q CB 1.935 30.714 28.738 0.069 0.000 1.262 97 Q HN 0.456 nan 8.270 nan 0.000 0.451 98 R N 4.079 124.610 120.500 0.052 0.000 2.265 98 R HA 0.348 4.688 4.340 0.000 0.000 0.319 98 R C -1.170 175.127 176.300 -0.006 0.000 1.006 98 R CA -0.277 55.831 56.100 0.013 0.000 0.880 98 R CB 0.544 30.849 30.300 0.007 0.000 1.077 98 R HN 0.485 nan 8.270 nan 0.000 0.454 99 L N 3.150 124.351 121.223 -0.036 0.000 2.343 99 L HA 0.580 4.920 4.340 0.000 0.000 0.275 99 L C 0.249 177.084 176.870 -0.058 0.000 1.056 99 L CA -0.867 53.938 54.840 -0.057 0.000 0.804 99 L CB 1.083 43.095 42.059 -0.079 0.000 1.203 99 L HN 0.847 nan 8.230 nan 0.000 0.440 100 A N 2.814 125.601 122.820 -0.056 0.000 2.409 100 A HA 0.552 4.872 4.320 0.000 0.000 0.267 100 A C -0.031 177.518 177.584 -0.057 0.000 1.127 100 A CA -0.357 51.650 52.037 -0.049 0.000 0.795 100 A CB 0.356 19.331 19.000 -0.041 0.000 1.061 100 A HN 0.599 nan 8.150 nan 0.000 0.502 101 V N 0.071 119.952 119.914 -0.056 0.000 2.919 101 V HA 0.541 4.662 4.120 0.000 0.000 0.316 101 V C 0.168 176.242 176.094 -0.033 0.000 1.077 101 V CA -0.594 61.672 62.300 -0.057 0.000 0.977 101 V CB 1.882 33.655 31.823 -0.084 0.000 1.039 101 V HN 0.700 nan 8.190 nan 0.000 0.441 102 D N 0.613 120.998 120.400 -0.024 0.000 2.249 102 D HA 0.114 4.754 4.640 0.000 0.000 0.205 102 D C 0.068 176.366 176.300 -0.003 0.000 0.962 102 D CA 1.405 55.398 54.000 -0.011 0.000 0.860 102 D CB 0.300 41.096 40.800 -0.007 0.000 0.955 102 D HN 0.837 nan 8.370 nan 0.000 0.505 103 D N -0.444 119.957 120.400 0.000 0.000 2.649 103 D HA 0.120 4.760 4.640 0.000 0.000 0.249 103 D C 0.917 177.228 176.300 0.018 0.000 1.112 103 D CA -0.618 53.391 54.000 0.014 0.000 0.850 103 D CB 1.461 42.276 40.800 0.024 0.000 1.399 103 D HN -0.108 nan 8.370 nan 0.000 0.503 104 I N 2.705 123.288 120.570 0.022 0.000 2.399 104 I HA -0.274 3.896 4.170 0.000 0.000 0.254 104 I C 1.628 177.779 176.117 0.056 0.000 1.146 104 I CA 1.601 62.918 61.300 0.030 0.000 1.412 104 I CB 0.180 38.196 38.000 0.026 0.000 1.076 104 I HN 0.431 nan 8.210 nan 0.000 0.432 105 S N -0.840 114.900 115.700 0.067 0.000 2.515 105 S HA -0.094 4.376 4.470 0.000 0.000 0.231 105 S C 1.236 175.950 174.600 0.189 0.000 0.987 105 S CA 0.789 59.054 58.200 0.108 0.000 0.936 105 S CB -0.278 62.974 63.200 0.085 0.000 0.766 105 S HN 0.453 nan 8.310 nan 0.000 0.528 106 D N 1.271 121.745 120.400 0.123 0.000 2.342 106 D HA 0.145 4.785 4.640 0.000 0.000 0.221 106 D C 0.906 177.150 176.300 -0.094 0.000 1.101 106 D CA 0.151 54.194 54.000 0.071 0.000 0.837 106 D CB -0.017 40.771 40.800 -0.021 0.000 0.938 106 D HN 0.501 nan 8.370 nan 0.000 0.508 107 D N 0.612 121.032 120.400 0.033 0.000 2.182 107 D HA -0.177 4.463 4.640 0.000 0.000 0.201 107 D C 2.095 178.367 176.300 -0.047 0.000 0.986 107 D CA 0.966 54.958 54.000 -0.013 0.000 0.847 107 D CB -0.033 40.793 40.800 0.044 0.000 0.942 107 D HN 0.348 nan 8.370 nan 0.000 0.467 108 W N 0.598 121.896 121.300 -0.002 0.000 2.364 108 W HA -0.136 4.524 4.660 0.000 0.000 0.281 108 W C 1.559 178.076 176.519 -0.002 0.000 1.219 108 W CA 0.150 57.493 57.345 -0.003 0.000 1.220 108 W CB -1.117 28.341 29.460 -0.004 0.000 1.127 108 W HN 0.074 nan 8.180 nan 0.000 0.556 109 I N 1.580 121.444 120.570 -1.177 0.000 3.251 109 I HA 0.005 4.175 4.170 0.000 0.000 0.277 109 I C 2.325 178.139 176.117 -0.505 0.000 1.268 109 I CA 0.972 61.533 61.300 -1.232 0.000 1.449 109 I CB -0.227 36.887 38.000 -1.478 0.000 1.083 109 I HN -0.014 nan 8.210 nan 0.000 0.464 110 A N -0.535 122.094 122.820 -0.318 0.000 2.275 110 A HA 0.200 4.520 4.320 0.000 0.000 0.212 110 A C 0.656 178.181 177.584 -0.098 0.000 1.201 110 A CA 0.268 52.194 52.037 -0.186 0.000 0.843 110 A CB -0.172 18.742 19.000 -0.144 0.000 0.873 110 A HN 0.286 nan 8.150 nan 0.000 0.492 111 T N 1.001 115.511 114.554 -0.074 0.000 2.815 111 T HA 0.446 4.796 4.350 0.000 0.000 0.289 111 T C -0.272 174.428 174.700 -0.000 0.000 1.000 111 T CA -0.466 61.622 62.100 -0.020 0.000 0.958 111 T CB 1.245 70.107 68.868 -0.010 0.000 0.944 111 T HN 0.355 nan 8.240 nan 0.000 0.442 112 R N 1.457 121.990 120.500 0.056 0.000 2.457 112 R HA 0.751 5.091 4.340 0.000 0.000 0.284 112 R C -0.689 175.643 176.300 0.055 0.000 1.024 112 R CA -0.742 55.417 56.100 0.098 0.000 1.025 112 R CB 1.706 32.148 30.300 0.236 0.000 1.063 112 R HN 0.376 nan 8.270 nan 0.000 0.493 113 V N 1.361 121.170 119.914 -0.175 0.000 2.769 113 V HA 0.910 5.031 4.120 0.000 0.000 0.312 113 V C -0.264 175.188 176.094 -1.069 0.000 1.061 113 V CA -0.054 61.942 62.300 -0.507 0.000 0.931 113 V CB 1.882 33.521 31.823 -0.307 0.000 1.010 113 V HN 0.961 nan 8.190 nan 0.000 0.433 114 G N 4.281 112.016 108.800 -1.775 0.000 2.494 114 G HA2 0.446 4.406 3.960 0.000 0.000 0.308 114 G HA3 0.446 4.406 3.960 0.000 0.000 0.308 114 G C -1.603 172.479 174.900 -1.362 0.000 1.263 114 G CA -0.255 43.860 45.100 -1.642 0.000 0.840 114 G HN 1.124 nan 8.290 nan 0.000 0.479 115 N N -0.655 117.676 118.700 -0.616 0.000 2.416 115 N HA 0.566 5.306 4.740 0.000 0.000 0.276 115 N C -1.498 174.212 175.510 0.332 0.000 1.261 115 N CA -0.752 52.232 53.050 -0.110 0.000 0.790 115 N CB 2.296 40.753 38.487 -0.050 0.000 1.554 115 N HN 0.595 nan 8.380 nan 0.000 0.481 116 N N -0.698 118.245 118.700 0.406 0.000 2.446 116 N HA 0.288 5.028 4.740 0.000 0.000 0.272 116 N C -2.313 173.371 175.510 0.290 0.000 1.127 116 N CA -0.588 52.665 53.050 0.339 0.000 0.896 116 N CB 1.952 40.669 38.487 0.384 0.000 1.658 116 N HN 0.446 nan 8.380 nan 0.000 0.483 117 D N 1.145 121.629 120.400 0.140 0.000 2.278 117 D HA 0.411 5.051 4.640 0.000 0.000 0.245 117 D C -1.026 175.335 176.300 0.102 0.000 1.052 117 D CA 0.059 54.187 54.000 0.212 0.000 0.834 117 D CB 1.145 42.045 40.800 0.168 0.000 1.194 117 D HN 0.232 nan 8.370 nan 0.000 0.481 118 F N 0.472 120.557 119.950 0.224 0.000 2.492 118 F HA 0.505 5.032 4.527 0.000 0.000 0.327 118 F C 1.044 177.046 175.800 0.337 0.000 1.079 118 F CA -0.653 57.491 58.000 0.240 0.000 0.967 118 F CB 2.064 41.145 39.000 0.135 0.000 1.169 118 F HN 0.106 nan 8.300 nan 0.000 0.472 119 T N -0.999 113.891 114.554 0.560 0.000 2.887 119 T HA 0.532 4.882 4.350 0.000 0.000 0.292 119 T C -0.450 174.468 174.700 0.364 0.000 1.087 119 T CA -1.341 61.046 62.100 0.479 0.000 1.009 119 T CB 1.535 70.546 68.868 0.239 0.000 1.203 119 T HN 0.466 nan 8.240 nan 0.000 0.518 120 R N 1.336 121.822 120.500 -0.024 0.000 2.623 120 R HA 0.163 4.504 4.340 0.000 0.000 0.271 120 R C 0.613 176.812 176.300 -0.167 0.000 1.043 120 R CA -0.268 55.590 56.100 -0.403 0.000 1.083 120 R CB 0.543 30.530 30.300 -0.521 0.000 0.974 120 R HN 0.696 nan 8.270 nan 0.000 0.436 121 Q N 0.000 119.688 119.800 -0.186 0.000 2.315 121 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 121 Q CA 0.000 55.755 55.803 -0.080 0.000 1.022 121 Q CB 0.000 28.698 28.738 -0.067 0.000 1.108 121 Q HN 0.000 nan 8.270 nan 0.000 0.481