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 2osh_1_A DATA FIRST_RESID 1 DATA SEQUENCE NLYQFKNMIQ cTVPSRSWCD FADYGcYcGK GGSGTPVDDL DRccQVHDNc DATA SEQUENCE YNEAEKISGc WPYFKTYSYE cSQGTLTcKG GNNAcAAAVc DcDRLAAIcF DATA SEQUENCE AGAPYTDANY NIDLKARcQ 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.490 175.510 -0.034 0.000 1.280 1 N CA 0.000 52.980 53.050 -0.116 0.000 0.885 1 N CB 0.000 38.451 38.487 -0.061 0.000 1.341 2 L N -0.239 120.958 121.223 -0.043 0.000 2.046 2 L HA 0.067 4.361 4.340 -0.075 0.000 0.208 2 L C 2.020 178.898 176.870 0.013 0.000 1.077 2 L CA 1.681 56.529 54.840 0.014 0.000 0.747 2 L CB -1.264 40.718 42.059 -0.128 0.000 0.896 2 L HN 0.742 nan 8.230 nan 0.000 0.432 3 Y N 0.325 120.551 120.300 -0.122 0.000 2.114 3 Y HA -0.365 4.139 4.550 -0.077 0.000 0.282 3 Y C 2.611 178.435 175.900 -0.125 0.000 1.165 3 Y CA 2.120 60.126 58.100 -0.157 0.000 1.148 3 Y CB -0.264 38.126 38.460 -0.116 0.000 0.972 3 Y HN 0.316 nan 8.280 nan 0.000 0.504 4 Q N -1.304 118.429 119.800 -0.112 0.000 2.096 4 Q HA -0.214 4.081 4.340 -0.075 0.000 0.204 4 Q C 2.151 178.060 176.000 -0.153 0.000 0.982 4 Q CA 1.791 57.480 55.803 -0.190 0.000 0.850 4 Q CB -0.513 27.988 28.738 -0.395 0.000 0.901 4 Q HN 0.561 nan 8.270 nan 0.000 0.422 5 F N 2.090 121.928 119.950 -0.187 0.000 2.134 5 F HA -0.180 4.305 4.527 -0.069 0.000 0.299 5 F C 2.229 177.904 175.800 -0.208 0.000 1.097 5 F CA 1.576 59.481 58.000 -0.158 0.000 1.264 5 F CB -0.347 38.630 39.000 -0.038 0.000 1.001 5 F HN -0.101 nan 8.300 nan 0.000 0.479 6 K N 0.399 120.565 120.400 -0.391 0.000 2.059 6 K HA -0.269 4.006 4.320 -0.075 0.000 0.212 6 K C 1.915 178.262 176.600 -0.421 0.000 1.050 6 K CA 2.066 58.046 56.287 -0.512 0.000 0.927 6 K CB -0.566 31.485 32.500 -0.749 0.000 0.714 6 K HN 0.352 nan 8.250 nan 0.000 0.447 7 N N 0.317 118.777 118.700 -0.401 0.000 2.188 7 N HA -0.114 4.581 4.740 -0.075 0.000 0.184 7 N C 1.979 177.433 175.510 -0.092 0.000 1.018 7 N CA 1.454 54.360 53.050 -0.239 0.000 0.858 7 N CB -0.102 38.270 38.487 -0.192 0.000 0.989 7 N HN 0.345 nan 8.380 nan 0.000 0.426 8 M N 0.763 120.303 119.600 -0.100 0.000 2.080 8 M HA -0.151 4.283 4.480 -0.075 0.000 0.260 8 M C 2.109 178.311 176.300 -0.163 0.000 1.068 8 M CA 1.433 56.690 55.300 -0.071 0.000 1.109 8 M CB -0.392 32.162 32.600 -0.077 0.000 1.342 8 M HN 0.091 nan 8.290 nan 0.000 0.405 9 I N 0.002 120.385 120.570 -0.312 0.000 2.163 9 I HA -0.342 3.782 4.170 -0.075 0.000 0.243 9 I C 2.405 178.457 176.117 -0.108 0.000 1.085 9 I CA 1.551 62.670 61.300 -0.300 0.000 1.347 9 I CB -0.611 37.167 38.000 -0.369 0.000 1.044 9 I HN 0.389 nan 8.210 nan 0.000 0.408 10 Q N -0.352 119.412 119.800 -0.061 0.000 2.181 10 Q HA -0.265 4.030 4.340 -0.075 0.000 0.205 10 Q C 2.482 178.478 176.000 -0.006 0.000 0.980 10 Q CA 1.777 57.581 55.803 0.001 0.000 0.862 10 Q CB -0.442 28.290 28.738 -0.010 0.000 0.905 10 Q HN 0.648 nan 8.270 nan 0.000 0.429 11 c N 0.363 118.951 118.600 -0.021 0.000 2.446 11 c HA -0.100 4.425 4.570 -0.075 0.000 0.277 11 c C 2.919 177.003 174.090 -0.009 0.000 1.275 11 c CA 1.651 57.979 56.329 -0.003 0.000 1.727 11 c CB -0.839 41.686 42.510 0.026 0.000 2.010 11 c HN 0.734 nan 8.230 nan 0.000 0.486 12 T N -2.326 112.208 114.554 -0.033 0.000 3.040 12 T HA 0.144 4.448 4.350 -0.075 0.000 0.252 12 T C 0.584 175.280 174.700 -0.008 0.000 1.064 12 T CA 0.871 62.953 62.100 -0.030 0.000 1.110 12 T CB -0.144 68.686 68.868 -0.064 0.000 0.921 12 T HN 0.225 nan 8.240 nan 0.000 0.480 13 V N 3.437 123.350 119.914 -0.002 0.000 2.446 13 V HA 0.336 4.411 4.120 -0.075 0.000 0.257 13 V C -1.799 174.337 176.094 0.070 0.000 1.036 13 V CA -1.515 60.819 62.300 0.057 0.000 1.196 13 V CB 0.707 32.601 31.823 0.118 0.000 1.446 13 V HN 0.254 nan 8.190 nan 0.000 0.558 14 P HA -0.093 nan 4.420 nan 0.000 0.226 14 P C 1.619 178.937 177.300 0.030 0.000 1.153 14 P CA 1.250 64.373 63.100 0.037 0.000 0.777 14 P CB 0.271 31.983 31.700 0.022 0.000 0.794 15 S N -1.362 114.353 115.700 0.025 0.000 2.481 15 S HA 0.006 4.431 4.470 -0.075 0.000 0.231 15 S C 1.107 175.692 174.600 -0.026 0.000 0.996 15 S CA 0.058 58.257 58.200 -0.001 0.000 0.942 15 S CB -0.446 62.751 63.200 -0.004 0.000 0.768 15 S HN 0.107 nan 8.310 nan 0.000 0.520 16 R N 1.937 122.442 120.500 0.008 0.000 2.589 16 R HA 0.462 4.756 4.340 -0.075 0.000 0.293 16 R C -0.515 175.789 176.300 0.006 0.000 0.963 16 R CA -0.332 55.737 56.100 -0.050 0.000 0.905 16 R CB 1.630 31.891 30.300 -0.065 0.000 1.144 16 R HN 0.386 nan 8.270 nan 0.000 0.459 17 S N 2.471 118.116 115.700 -0.092 0.000 2.549 17 S HA -0.021 4.404 4.470 -0.075 0.000 0.283 17 S C 1.522 176.108 174.600 -0.024 0.000 1.320 17 S CA -0.906 57.252 58.200 -0.071 0.000 1.058 17 S CB 0.374 63.455 63.200 -0.199 0.000 0.882 17 S HN 0.891 nan 8.310 nan 0.000 0.498 18 W N 2.361 123.697 121.300 0.059 0.000 2.325 18 W HA -0.251 4.390 4.660 -0.032 0.000 0.299 18 W C 1.437 178.052 176.519 0.159 0.000 1.215 18 W CA 1.150 58.571 57.345 0.126 0.000 1.244 18 W CB -2.151 27.317 29.460 0.013 0.000 1.140 18 W HN 0.792 nan 8.180 nan 0.000 0.523 19 C N 1.488 120.206 119.300 -0.971 0.000 2.409 19 C HA -0.178 4.236 4.460 -0.075 0.000 0.284 19 C C 1.882 176.697 174.990 -0.291 0.000 1.354 19 C CA 0.947 59.398 59.018 -0.945 0.000 1.787 19 C CB -1.658 25.445 27.740 -1.062 0.000 1.900 19 C HN 0.218 nan 8.230 nan 0.000 0.520 20 D N 0.915 121.127 120.400 -0.314 0.000 2.263 20 D HA -0.051 4.544 4.640 -0.075 0.000 0.208 20 D C 1.329 177.551 176.300 -0.130 0.000 0.971 20 D CA 1.173 54.963 54.000 -0.349 0.000 0.867 20 D CB -0.361 39.931 40.800 -0.846 0.000 0.929 20 D HN 0.569 nan 8.370 nan 0.000 0.492 21 F N -0.384 119.637 119.950 0.118 0.000 2.695 21 F HA 0.371 4.859 4.527 -0.066 0.000 0.303 21 F C 1.995 177.901 175.800 0.176 0.000 1.091 21 F CA -0.261 57.794 58.000 0.092 0.000 1.300 21 F CB 0.092 39.109 39.000 0.029 0.000 1.071 21 F HN -0.110 nan 8.300 nan 0.000 0.578 22 A N -1.201 121.804 122.820 0.308 0.000 2.132 22 A HA 0.060 4.335 4.320 -0.075 0.000 0.213 22 A C 0.296 177.994 177.584 0.190 0.000 1.154 22 A CA 0.847 53.045 52.037 0.269 0.000 0.753 22 A CB -0.010 19.099 19.000 0.182 0.000 0.826 22 A HN 0.151 nan 8.150 nan 0.000 0.469 23 D N -1.509 118.979 120.400 0.146 0.000 2.586 23 D HA 0.310 4.905 4.640 -0.075 0.000 0.254 23 D C -1.756 174.471 176.300 -0.122 0.000 1.248 23 D CA -0.215 53.748 54.000 -0.063 0.000 0.843 23 D CB -0.031 40.602 40.800 -0.279 0.000 1.332 23 D HN 0.162 nan 8.370 nan 0.000 0.523 24 Y N 1.959 122.209 120.300 -0.083 0.000 2.421 24 Y HA 0.524 5.025 4.550 -0.082 0.000 0.339 24 Y C 0.662 176.525 175.900 -0.060 0.000 0.996 24 Y CA 0.580 58.626 58.100 -0.090 0.000 1.046 24 Y CB 1.551 39.979 38.460 -0.053 0.000 1.226 24 Y HN 0.479 nan 8.280 nan 0.000 0.445 25 G N 2.511 111.083 108.800 -0.381 0.000 2.601 25 G HA2 -0.310 3.604 3.960 -0.075 0.000 0.261 25 G HA3 -0.310 3.604 3.960 -0.075 0.000 0.261 25 G C 0.646 175.502 174.900 -0.074 0.000 1.289 25 G CA -0.061 44.915 45.100 -0.207 0.000 0.920 25 G HN 0.943 nan 8.290 nan 0.000 0.571 26 c N -1.115 117.487 118.600 0.004 0.000 2.563 26 c HA 0.383 4.908 4.570 -0.075 0.000 0.268 26 c C 1.987 175.903 174.090 -0.290 0.000 1.365 26 c CA 1.397 57.647 56.329 -0.131 0.000 1.754 26 c CB -1.147 41.283 42.510 -0.134 0.000 1.932 26 c HN 0.494 nan 8.230 nan 0.000 0.536 27 Y N -1.396 118.954 120.300 0.083 0.000 2.467 27 Y HA 0.243 4.747 4.550 -0.076 0.000 0.259 27 Y C 1.415 177.420 175.900 0.175 0.000 1.084 27 Y CA -0.288 57.885 58.100 0.121 0.000 1.275 27 Y CB -0.167 38.365 38.460 0.120 0.000 1.208 27 Y HN 0.090 nan 8.280 nan 0.000 0.511 28 c N 1.888 120.679 118.600 0.318 0.000 2.464 28 c HA 0.546 5.070 4.570 -0.075 0.000 0.370 28 c C 1.496 175.748 174.090 0.269 0.000 1.267 28 c CA 0.241 56.766 56.329 0.326 0.000 1.781 28 c CB -0.662 42.035 42.510 0.312 0.000 2.431 28 c HN 0.867 nan 8.230 nan 0.000 0.556 29 G N 2.709 111.691 108.800 0.304 0.000 2.131 29 G HA2 -0.141 3.773 3.960 -0.075 0.000 0.223 29 G HA3 -0.141 3.773 3.960 -0.075 0.000 0.223 29 G C -0.237 174.794 174.900 0.217 0.000 0.990 29 G CA 0.422 45.677 45.100 0.257 0.000 0.671 29 G HN 0.626 nan 8.290 nan 0.000 0.521 30 K N -1.841 118.694 120.400 0.226 0.000 2.454 30 K HA 0.632 4.907 4.320 -0.075 0.000 0.279 30 K C 1.569 178.311 176.600 0.237 0.000 1.020 30 K CA 0.167 56.582 56.287 0.215 0.000 0.850 30 K CB 0.221 32.784 32.500 0.106 0.000 1.529 30 K HN 0.413 nan 8.250 nan 0.000 0.390 31 G N -0.071 108.841 108.800 0.187 0.000 2.418 31 G HA2 0.198 4.113 3.960 -0.075 0.000 0.217 31 G HA3 0.198 4.113 3.960 -0.075 0.000 0.217 31 G C 0.525 175.509 174.900 0.139 0.000 1.158 31 G CA 1.237 46.441 45.100 0.172 0.000 0.771 31 G HN 1.085 nan 8.290 nan 0.000 0.545 32 G N -1.567 107.215 108.800 -0.031 0.000 2.788 32 G HA2 0.412 4.327 3.960 -0.075 0.000 0.686 32 G HA3 0.412 4.327 3.960 -0.075 0.000 0.686 32 G C -0.316 174.342 174.900 -0.402 0.000 1.147 32 G CA 0.186 45.035 45.100 -0.418 0.000 0.755 32 G HN 1.746 nan 8.290 nan 0.000 0.634 33 S N 0.705 115.986 115.700 -0.698 0.000 2.615 33 S HA 1.064 5.488 4.470 -0.075 0.000 0.269 33 S C 0.921 175.400 174.600 -0.202 0.000 1.161 33 S CA 0.549 58.599 58.200 -0.249 0.000 0.817 33 S CB 1.462 64.587 63.200 -0.124 0.000 1.131 33 S HN 3.184 nan 8.310 nan 0.000 0.467 34 G N 0.751 109.570 108.800 0.032 0.000 2.598 34 G HA2 -0.065 3.850 3.960 -0.075 0.000 0.244 34 G HA3 -0.065 3.850 3.960 -0.075 0.000 0.244 34 G C -0.301 174.721 174.900 0.205 0.000 1.302 34 G CA -0.176 44.967 45.100 0.073 0.000 0.903 34 G HN 1.545 nan 8.290 nan 0.000 0.575 35 T N 4.284 118.927 114.554 0.147 0.000 2.767 35 T HA 0.589 4.893 4.350 -0.075 0.000 0.288 35 T C -2.012 172.806 174.700 0.195 0.000 0.963 35 T CA -0.348 61.843 62.100 0.151 0.000 1.019 35 T CB 1.674 70.586 68.868 0.073 0.000 0.923 35 T HN 0.609 nan 8.240 nan 0.000 0.468 36 P HA 0.054 nan 4.420 nan 0.000 0.268 36 P C 1.157 178.518 177.300 0.101 0.000 1.205 36 P CA -0.271 62.946 63.100 0.195 0.000 0.771 36 P CB 0.626 32.361 31.700 0.058 0.000 0.858 37 V N -0.945 119.018 119.914 0.082 0.000 3.129 37 V HA 0.071 4.146 4.120 -0.075 0.000 0.259 37 V C 0.424 176.531 176.094 0.022 0.000 1.116 37 V CA 1.325 63.637 62.300 0.020 0.000 1.127 37 V CB -1.064 30.727 31.823 -0.053 0.000 0.742 37 V HN 0.648 nan 8.190 nan 0.000 0.474 38 D N -2.644 117.790 120.400 0.057 0.000 2.879 38 D HA 0.115 4.710 4.640 -0.075 0.000 0.346 38 D C 0.085 176.429 176.300 0.073 0.000 1.390 38 D CA -0.009 54.027 54.000 0.060 0.000 0.838 38 D CB 0.031 40.871 40.800 0.066 0.000 1.416 38 D HN -0.115 nan 8.370 nan 0.000 0.493 39 D N -0.497 119.941 120.400 0.062 0.000 2.097 39 D HA -0.073 4.522 4.640 -0.075 0.000 0.195 39 D C 1.889 178.225 176.300 0.059 0.000 0.989 39 D CA 1.051 55.083 54.000 0.054 0.000 0.827 39 D CB -0.151 40.677 40.800 0.047 0.000 0.966 39 D HN 0.266 nan 8.370 nan 0.000 0.456 40 L N 1.161 122.413 121.223 0.049 0.000 2.046 40 L HA -0.152 4.143 4.340 -0.075 0.000 0.208 40 L C 1.582 178.474 176.870 0.037 0.000 1.077 40 L CA 1.833 56.655 54.840 -0.029 0.000 0.747 40 L CB -0.685 41.238 42.059 -0.228 0.000 0.896 40 L HN -0.152 nan 8.230 nan 0.000 0.432 41 D N -0.729 119.778 120.400 0.179 0.000 2.218 41 D HA -0.166 4.428 4.640 -0.075 0.000 0.204 41 D C 2.287 178.663 176.300 0.127 0.000 0.976 41 D CA 0.973 55.107 54.000 0.224 0.000 0.853 41 D CB 0.083 41.023 40.800 0.234 0.000 0.939 41 D HN 0.335 nan 8.370 nan 0.000 0.481 42 R N -0.626 119.913 120.500 0.065 0.000 2.090 42 R HA -0.038 4.257 4.340 -0.075 0.000 0.228 42 R C 2.565 178.883 176.300 0.030 0.000 1.110 42 R CA 0.994 57.093 56.100 -0.003 0.000 0.973 42 R CB -0.487 29.814 30.300 0.002 0.000 0.869 42 R HN 0.276 nan 8.270 nan 0.000 0.440 43 c N 0.073 118.734 118.600 0.102 0.000 2.376 43 c HA -0.229 4.296 4.570 -0.075 0.000 0.275 43 c C 2.891 177.134 174.090 0.255 0.000 1.200 43 c CA 0.549 56.999 56.329 0.201 0.000 1.756 43 c CB -0.984 41.740 42.510 0.357 0.000 2.050 43 c HN 0.622 nan 8.230 nan 0.000 0.460 44 c N -0.241 118.527 118.600 0.279 0.000 2.435 44 c HA -0.130 4.395 4.570 -0.075 0.000 0.279 44 c C 2.744 176.949 174.090 0.192 0.000 1.321 44 c CA 1.236 57.765 56.329 0.334 0.000 1.752 44 c CB -1.631 41.097 42.510 0.363 0.000 1.959 44 c HN 0.728 nan 8.230 nan 0.000 0.500 45 Q N 0.813 120.572 119.800 -0.067 0.000 2.050 45 Q HA -0.158 4.136 4.340 -0.075 0.000 0.202 45 Q C 2.145 178.037 176.000 -0.180 0.000 0.980 45 Q CA 1.903 57.426 55.803 -0.466 0.000 0.840 45 Q CB -0.044 28.185 28.738 -0.849 0.000 0.898 45 Q HN 0.494 nan 8.270 nan 0.000 0.424 46 V N 0.807 120.669 119.914 -0.085 0.000 2.407 46 V HA -0.280 3.795 4.120 -0.075 0.000 0.248 46 V C 2.406 178.486 176.094 -0.023 0.000 1.055 46 V CA 2.161 64.436 62.300 -0.043 0.000 1.049 46 V CB -0.933 30.880 31.823 -0.017 0.000 0.662 46 V HN 0.572 nan 8.190 nan 0.000 0.455 47 H N 0.254 119.259 119.070 -0.109 0.000 2.290 47 H HA -0.192 4.319 4.556 -0.075 0.000 0.298 47 H C 2.157 177.307 175.328 -0.297 0.000 1.087 47 H CA 2.073 57.969 56.048 -0.254 0.000 1.291 47 H CB 0.097 29.691 29.762 -0.281 0.000 1.369 47 H HN 0.410 nan 8.280 nan 0.000 0.492 48 D N 0.337 120.637 120.400 -0.167 0.000 2.097 48 D HA -0.137 4.458 4.640 -0.075 0.000 0.195 48 D C 1.955 178.253 176.300 -0.003 0.000 0.989 48 D CA 0.808 54.764 54.000 -0.074 0.000 0.827 48 D CB -0.496 40.421 40.800 0.195 0.000 0.966 48 D HN 0.372 nan 8.370 nan 0.000 0.456 49 N N 0.101 118.798 118.700 -0.004 0.000 2.166 49 N HA -0.126 4.569 4.740 -0.075 0.000 0.186 49 N C 1.851 177.366 175.510 0.008 0.000 1.019 49 N CA 0.440 53.497 53.050 0.012 0.000 0.856 49 N CB -0.736 37.742 38.487 -0.014 0.000 0.993 49 N HN 0.223 nan 8.380 nan 0.000 0.426 50 c N 0.005 118.584 118.600 -0.035 0.000 2.440 50 c HA -0.081 4.444 4.570 -0.075 0.000 0.278 50 c C 2.324 176.466 174.090 0.087 0.000 1.295 50 c CA 0.326 56.647 56.329 -0.013 0.000 1.738 50 c CB -1.323 41.148 42.510 -0.064 0.000 1.987 50 c HN 0.365 nan 8.230 nan 0.000 0.492 51 Y N 2.001 122.208 120.300 -0.154 0.000 2.200 51 Y HA -0.066 4.438 4.550 -0.076 0.000 0.290 51 Y C 2.430 178.314 175.900 -0.026 0.000 1.137 51 Y CA 1.589 59.628 58.100 -0.102 0.000 1.163 51 Y CB -1.078 37.321 38.460 -0.102 0.000 0.988 51 Y HN 0.425 nan 8.280 nan 0.000 0.518 52 N N 0.245 119.037 118.700 0.152 0.000 2.149 52 N HA -0.179 4.516 4.740 -0.075 0.000 0.188 52 N C 1.873 177.420 175.510 0.061 0.000 1.019 52 N CA 1.467 54.573 53.050 0.094 0.000 0.857 52 N CB -0.363 38.172 38.487 0.081 0.000 0.997 52 N HN 0.360 nan 8.380 nan 0.000 0.426 53 E N 0.946 121.175 120.200 0.050 0.000 2.072 53 E HA 0.068 4.373 4.350 -0.075 0.000 0.190 53 E C 1.778 178.388 176.600 0.017 0.000 0.982 53 E CA 1.156 57.573 56.400 0.027 0.000 0.803 53 E CB -0.382 29.329 29.700 0.017 0.000 0.755 53 E HN 0.287 nan 8.360 nan 0.000 0.453 54 A N 1.030 123.861 122.820 0.019 0.000 2.024 54 A HA -0.180 4.095 4.320 -0.075 0.000 0.220 54 A C 1.952 179.523 177.584 -0.022 0.000 1.164 54 A CA 1.528 53.558 52.037 -0.012 0.000 0.643 54 A CB -0.567 18.419 19.000 -0.024 0.000 0.806 54 A HN 0.239 nan 8.150 nan 0.000 0.451 55 E N 0.155 120.360 120.200 0.009 0.000 2.333 55 E HA -0.145 4.160 4.350 -0.075 0.000 0.198 55 E C 1.505 178.121 176.600 0.027 0.000 1.007 55 E CA 0.840 57.260 56.400 0.033 0.000 0.845 55 E CB -0.157 29.582 29.700 0.064 0.000 0.766 55 E HN 0.664 nan 8.360 nan 0.000 0.507 56 K N 0.238 120.646 120.400 0.012 0.000 2.439 56 K HA 0.056 4.331 4.320 -0.075 0.000 0.197 56 K C 0.898 177.492 176.600 -0.010 0.000 1.041 56 K CA 0.245 56.537 56.287 0.008 0.000 0.970 56 K CB 0.204 32.708 32.500 0.008 0.000 0.773 56 K HN 0.093 nan 8.250 nan 0.000 0.479 57 I N 1.537 122.087 120.570 -0.033 0.000 2.441 57 I HA -0.042 4.083 4.170 -0.075 0.000 0.287 57 I C 0.665 176.733 176.117 -0.082 0.000 1.049 57 I CA -0.353 60.911 61.300 -0.059 0.000 1.381 57 I CB 1.278 39.229 38.000 -0.080 0.000 1.409 57 I HN -0.045 nan 8.210 nan 0.000 0.523 58 S N 4.790 120.449 115.700 -0.068 0.000 2.575 58 S HA 0.168 4.593 4.470 -0.075 0.000 0.295 58 S C 1.227 175.723 174.600 -0.172 0.000 1.267 58 S CA 0.694 58.853 58.200 -0.069 0.000 1.074 58 S CB -0.066 63.109 63.200 -0.041 0.000 0.829 58 S HN 1.090 nan 8.310 nan 0.000 0.497 59 G N 3.143 111.816 108.800 -0.211 0.000 2.168 59 G HA2 -0.277 3.638 3.960 -0.075 0.000 0.263 59 G HA3 -0.277 3.638 3.960 -0.075 0.000 0.263 59 G C 0.408 174.528 174.900 -1.300 0.000 0.977 59 G CA 0.227 44.974 45.100 -0.589 0.000 0.659 59 G HN 1.047 nan 8.290 nan 0.000 0.533 60 c N 2.822 120.929 118.600 -0.820 0.000 2.246 60 c HA 0.704 5.229 4.570 -0.075 0.000 0.329 60 c C -0.101 173.696 174.090 -0.489 0.000 1.221 60 c CA -0.958 54.993 56.329 -0.629 0.000 1.697 60 c CB -0.946 41.398 42.510 -0.276 0.000 2.312 60 c HN 0.363 nan 8.230 nan 0.000 0.509 61 W N 7.503 128.819 121.300 0.027 0.000 2.466 61 W HA 0.324 4.938 4.660 -0.076 0.000 0.303 61 W C -2.158 174.372 176.519 0.018 0.000 0.999 61 W CA -2.511 54.871 57.345 0.063 0.000 1.437 61 W CB 0.251 29.822 29.460 0.185 0.000 1.274 61 W HN 0.521 nan 8.180 nan 0.000 0.417 62 P HA -0.225 nan 4.420 nan 0.000 0.217 62 P C 1.318 178.447 177.300 -0.285 0.000 1.148 62 P CA 1.776 64.641 63.100 -0.392 0.000 0.828 62 P CB 0.203 31.236 31.700 -1.112 0.000 0.783 63 Y N -2.670 117.402 120.300 -0.379 0.000 2.509 63 Y HA 0.003 4.509 4.550 -0.073 0.000 0.293 63 Y C 1.679 177.162 175.900 -0.696 0.000 1.133 63 Y CA 0.744 58.523 58.100 -0.535 0.000 1.283 63 Y CB -0.673 37.317 38.460 -0.783 0.000 1.001 63 Y HN -0.012 nan 8.280 nan 0.000 0.555 64 F N -1.442 118.640 119.950 0.219 0.000 2.778 64 F HA 0.240 4.722 4.527 -0.074 0.000 0.314 64 F C 0.901 176.778 175.800 0.129 0.000 1.073 64 F CA -0.620 57.492 58.000 0.186 0.000 1.218 64 F CB -0.011 39.136 39.000 0.244 0.000 1.037 64 F HN -0.443 nan 8.300 nan 0.000 0.594 65 K N 2.043 122.581 120.400 0.229 0.000 2.419 65 K HA 0.098 4.372 4.320 -0.075 0.000 0.282 65 K C -0.405 176.195 176.600 0.000 0.000 1.056 65 K CA 0.408 56.758 56.287 0.105 0.000 1.035 65 K CB -0.059 32.469 32.500 0.048 0.000 0.921 65 K HN -0.041 nan 8.250 nan 0.000 0.472 66 T N 6.671 121.222 114.554 -0.006 0.000 2.723 66 T HA 0.207 4.512 4.350 -0.075 0.000 0.297 66 T C -0.394 174.285 174.700 -0.035 0.000 0.925 66 T CA -0.273 61.768 62.100 -0.099 0.000 1.030 66 T CB -0.348 68.508 68.868 -0.021 0.000 0.905 66 T HN 0.470 nan 8.240 nan 0.000 0.502 67 Y N 0.852 121.200 120.300 0.081 0.000 2.593 67 Y HA 0.790 5.294 4.550 -0.076 0.000 0.330 67 Y C 0.484 176.474 175.900 0.150 0.000 1.223 67 Y CA -2.009 56.139 58.100 0.080 0.000 1.350 67 Y CB 0.404 38.891 38.460 0.044 0.000 1.499 67 Y HN 0.414 nan 8.280 nan 0.000 0.554 68 S N 0.932 116.892 115.700 0.434 0.000 2.456 68 S HA 0.661 5.086 4.470 -0.075 0.000 0.316 68 S C -1.578 173.265 174.600 0.406 0.000 1.089 68 S CA -0.441 57.957 58.200 0.330 0.000 1.101 68 S CB -0.433 62.864 63.200 0.162 0.000 0.995 68 S HN 0.775 nan 8.310 nan 0.000 0.468 69 Y N 1.375 121.788 120.300 0.189 0.000 2.638 69 Y HA 0.747 5.251 4.550 -0.077 0.000 0.335 69 Y C -1.223 174.728 175.900 0.085 0.000 1.155 69 Y CA -1.125 57.054 58.100 0.132 0.000 1.046 69 Y CB 0.871 39.447 38.460 0.193 0.000 1.303 69 Y HN 0.563 nan 8.280 nan 0.000 0.460 70 E N 1.328 121.459 120.200 -0.115 0.000 2.293 70 E HA 0.571 4.876 4.350 -0.075 0.000 0.270 70 E C -1.904 174.649 176.600 -0.077 0.000 0.879 70 E CA -0.969 55.297 56.400 -0.223 0.000 0.756 70 E CB 2.202 31.843 29.700 -0.098 0.000 1.208 70 E HN 0.955 nan 8.360 nan 0.000 0.428 71 c N 3.856 122.385 118.600 -0.118 0.000 2.322 71 c HA 0.832 5.357 4.570 -0.075 0.000 0.324 71 c C -1.093 172.979 174.090 -0.030 0.000 1.249 71 c CA -0.061 56.263 56.329 -0.009 0.000 1.453 71 c CB -0.648 41.884 42.510 0.036 0.000 2.145 71 c HN 0.638 nan 8.230 nan 0.000 0.466 72 S N 4.413 120.105 115.700 -0.014 0.000 2.542 72 S HA 0.528 4.952 4.470 -0.075 0.000 0.276 72 S C -0.830 173.766 174.600 -0.007 0.000 1.148 72 S CA -0.495 57.696 58.200 -0.015 0.000 0.886 72 S CB 1.134 64.320 63.200 -0.023 0.000 1.109 72 S HN 0.964 nan 8.310 nan 0.000 0.458 73 Q N 0.854 120.651 119.800 -0.006 0.000 2.451 73 Q HA -0.173 4.121 4.340 -0.075 0.000 0.305 73 Q C 1.054 177.054 176.000 -0.001 0.000 1.345 73 Q CA 1.163 56.964 55.803 -0.003 0.000 0.854 73 Q CB -1.967 26.769 28.738 -0.004 0.000 1.162 73 Q HN 2.327 nan 8.270 nan 0.000 0.440 74 G N -1.476 107.324 108.800 0.001 0.000 2.148 74 G HA2 -0.310 3.605 3.960 -0.075 0.000 0.254 74 G HA3 -0.310 3.605 3.960 -0.075 0.000 0.254 74 G C 0.056 174.957 174.900 0.003 0.000 0.981 74 G CA 0.433 45.535 45.100 0.002 0.000 0.670 74 G HN 0.381 nan 8.290 nan 0.000 0.528 75 T N 0.376 114.933 114.554 0.005 0.000 2.886 75 T HA 0.617 4.922 4.350 -0.075 0.000 0.292 75 T C -0.862 173.851 174.700 0.020 0.000 1.012 75 T CA -0.598 61.506 62.100 0.007 0.000 0.982 75 T CB 2.216 71.086 68.868 0.004 0.000 1.018 75 T HN 0.215 nan 8.240 nan 0.000 0.451 76 L N 3.284 124.522 121.223 0.026 0.000 2.295 76 L HA 0.647 4.941 4.340 -0.075 0.000 0.285 76 L C -0.079 176.821 176.870 0.049 0.000 1.035 76 L CA -0.011 54.865 54.840 0.061 0.000 0.806 76 L CB 1.273 43.359 42.059 0.045 0.000 1.214 76 L HN 0.735 nan 8.230 nan 0.000 0.426 77 T N 2.671 117.271 114.554 0.077 0.000 2.881 77 T HA 0.303 4.608 4.350 -0.075 0.000 0.291 77 T C -0.515 174.240 174.700 0.090 0.000 0.990 77 T CA -0.406 61.726 62.100 0.053 0.000 0.976 77 T CB 0.809 69.694 68.868 0.028 0.000 0.970 77 T HN 0.514 nan 8.240 nan 0.000 0.438 78 c N 4.430 123.056 118.600 0.044 0.000 2.482 78 c HA 0.340 4.865 4.570 -0.075 0.000 0.378 78 c C 1.072 175.184 174.090 0.037 0.000 1.284 78 c CA -0.778 55.571 56.329 0.034 0.000 1.826 78 c CB -0.863 41.609 42.510 -0.064 0.000 2.473 78 c HN 0.759 nan 8.230 nan 0.000 0.562 79 K N 1.819 122.259 120.400 0.067 0.000 2.098 79 K HA 0.466 4.740 4.320 -0.075 0.000 0.257 79 K C 0.771 177.391 176.600 0.033 0.000 0.999 79 K CA -0.142 56.172 56.287 0.046 0.000 0.924 79 K CB 0.836 33.368 32.500 0.053 0.000 1.028 79 K HN 0.863 nan 8.250 nan 0.000 0.466 80 G N -0.710 108.103 108.800 0.021 0.000 2.554 80 G HA2 0.336 4.250 3.960 -0.075 0.000 0.238 80 G HA3 0.336 4.250 3.960 -0.075 0.000 0.238 80 G C 0.799 175.712 174.900 0.023 0.000 1.259 80 G CA 0.369 45.479 45.100 0.016 0.000 0.843 80 G HN 0.735 nan 8.290 nan 0.000 0.582 81 G N 0.730 109.542 108.800 0.019 0.000 2.254 81 G HA2 -0.276 3.639 3.960 -0.075 0.000 0.225 81 G HA3 -0.276 3.639 3.960 -0.075 0.000 0.225 81 G C 0.511 175.428 174.900 0.029 0.000 1.003 81 G CA 0.106 45.219 45.100 0.022 0.000 0.622 81 G HN 0.805 nan 8.290 nan 0.000 0.507 82 N N 2.400 121.122 118.700 0.036 0.000 2.447 82 N HA 0.239 4.934 4.740 -0.075 0.000 0.263 82 N C 0.842 176.362 175.510 0.017 0.000 1.226 82 N CA 0.540 53.614 53.050 0.041 0.000 0.906 82 N CB 0.557 39.069 38.487 0.042 0.000 1.060 82 N HN 0.820 nan 8.380 nan 0.000 0.468 83 N N 1.054 119.761 118.700 0.011 0.000 2.285 83 N HA 0.103 4.798 4.740 -0.075 0.000 0.262 83 N C 0.957 176.457 175.510 -0.017 0.000 1.299 83 N CA -0.103 52.942 53.050 -0.008 0.000 0.930 83 N CB -0.064 38.411 38.487 -0.019 0.000 1.157 83 N HN 0.367 nan 8.380 nan 0.000 0.532 84 A N -0.561 122.242 122.820 -0.028 0.000 1.908 84 A HA -0.175 4.100 4.320 -0.075 0.000 0.218 84 A C 2.591 180.150 177.584 -0.041 0.000 1.181 84 A CA 1.877 53.894 52.037 -0.033 0.000 0.627 84 A CB -1.407 17.571 19.000 -0.036 0.000 0.818 84 A HN 0.840 nan 8.150 nan 0.000 0.445 85 c N -0.649 117.917 118.600 -0.056 0.000 2.436 85 c HA 0.088 4.612 4.570 -0.075 0.000 0.277 85 c C 3.132 177.202 174.090 -0.033 0.000 1.241 85 c CA 1.386 57.673 56.329 -0.070 0.000 1.721 85 c CB -1.377 41.059 42.510 -0.124 0.000 2.043 85 c HN 0.699 nan 8.230 nan 0.000 0.472 86 A N 0.574 123.394 122.820 0.000 0.000 1.908 86 A HA 0.055 4.329 4.320 -0.075 0.000 0.218 86 A C 2.502 180.095 177.584 0.016 0.000 1.181 86 A CA 2.515 54.597 52.037 0.075 0.000 0.627 86 A CB -1.241 17.821 19.000 0.103 0.000 0.818 86 A HN 0.988 nan 8.150 nan 0.000 0.445 87 A N -0.495 122.313 122.820 -0.019 0.000 1.969 87 A HA 0.247 4.521 4.320 -0.075 0.000 0.218 87 A C 2.451 179.984 177.584 -0.085 0.000 1.169 87 A CA 1.855 53.858 52.037 -0.056 0.000 0.635 87 A CB -0.823 18.155 19.000 -0.035 0.000 0.810 87 A HN 0.983 nan 8.150 nan 0.000 0.445 88 A N -0.580 122.202 122.820 -0.062 0.000 1.872 88 A HA 0.056 4.331 4.320 -0.075 0.000 0.214 88 A C 2.188 179.733 177.584 -0.067 0.000 1.187 88 A CA 1.687 53.689 52.037 -0.057 0.000 0.614 88 A CB -0.819 18.156 19.000 -0.041 0.000 0.826 88 A HN 0.357 nan 8.150 nan 0.000 0.442 89 V N -1.161 118.716 119.914 -0.062 0.000 2.453 89 V HA -0.245 3.830 4.120 -0.075 0.000 0.247 89 V C 2.634 178.616 176.094 -0.188 0.000 1.048 89 V CA 1.680 63.961 62.300 -0.031 0.000 1.049 89 V CB -0.984 30.863 31.823 0.040 0.000 0.672 89 V HN 0.779 nan 8.190 nan 0.000 0.457 90 c N 0.481 118.778 118.600 -0.504 0.000 2.429 90 c HA -0.197 4.328 4.570 -0.075 0.000 0.277 90 c C 2.586 176.389 174.090 -0.478 0.000 1.262 90 c CA 1.789 57.506 56.329 -1.021 0.000 1.733 90 c CB -0.941 41.016 42.510 -0.922 0.000 2.010 90 c HN 0.704 nan 8.230 nan 0.000 0.483 91 D N -0.706 119.536 120.400 -0.264 0.000 2.144 91 D HA -0.098 4.496 4.640 -0.075 0.000 0.200 91 D C 2.187 178.411 176.300 -0.126 0.000 0.978 91 D CA 1.495 55.399 54.000 -0.160 0.000 0.833 91 D CB -0.221 40.517 40.800 -0.104 0.000 0.961 91 D HN 0.580 nan 8.370 nan 0.000 0.470 92 c N 0.466 119.013 118.600 -0.090 0.000 2.398 92 c HA -0.130 4.394 4.570 -0.075 0.000 0.276 92 c C 2.216 176.270 174.090 -0.059 0.000 1.222 92 c CA 0.819 57.127 56.329 -0.036 0.000 1.746 92 c CB -0.844 41.690 42.510 0.041 0.000 2.039 92 c HN 0.420 nan 8.230 nan 0.000 0.470 93 D N -0.254 120.063 120.400 -0.137 0.000 2.123 93 D HA -0.081 4.513 4.640 -0.075 0.000 0.200 93 D C 2.370 178.545 176.300 -0.209 0.000 0.976 93 D CA 0.763 54.595 54.000 -0.281 0.000 0.831 93 D CB -0.528 40.200 40.800 -0.119 0.000 0.974 93 D HN 0.451 nan 8.370 nan 0.000 0.469 94 R N 0.463 120.845 120.500 -0.196 0.000 2.081 94 R HA -0.046 4.248 4.340 -0.075 0.000 0.235 94 R C 2.284 178.498 176.300 -0.143 0.000 1.131 94 R CA 0.775 56.785 56.100 -0.150 0.000 0.960 94 R CB -0.328 29.891 30.300 -0.135 0.000 0.856 94 R HN 0.192 nan 8.270 nan 0.000 0.436 95 L N 0.173 121.314 121.223 -0.136 0.000 2.141 95 L HA -0.073 4.221 4.340 -0.075 0.000 0.209 95 L C 2.671 179.452 176.870 -0.149 0.000 1.094 95 L CA 1.063 55.837 54.840 -0.109 0.000 0.763 95 L CB -0.419 41.596 42.059 -0.074 0.000 0.908 95 L HN 0.311 nan 8.230 nan 0.000 0.437 96 A N 0.048 122.720 122.820 -0.247 0.000 1.873 96 A HA -0.120 4.155 4.320 -0.075 0.000 0.215 96 A C 2.536 179.684 177.584 -0.727 0.000 1.186 96 A CA 1.514 53.283 52.037 -0.446 0.000 0.616 96 A CB -0.673 17.877 19.000 -0.750 0.000 0.823 96 A HN 0.365 nan 8.150 nan 0.000 0.442 97 A N 0.024 122.513 122.820 -0.552 0.000 1.908 97 A HA -0.118 4.157 4.320 -0.075 0.000 0.218 97 A C 2.109 179.524 177.584 -0.282 0.000 1.181 97 A CA 1.611 53.330 52.037 -0.529 0.000 0.627 97 A CB -0.666 18.160 19.000 -0.291 0.000 0.818 97 A HN 0.508 nan 8.150 nan 0.000 0.445 98 I N -1.070 119.397 120.570 -0.172 0.000 2.179 98 I HA -0.315 3.810 4.170 -0.075 0.000 0.242 98 I C 2.692 178.798 176.117 -0.018 0.000 1.088 98 I CA 1.317 62.573 61.300 -0.074 0.000 1.357 98 I CB -0.537 37.430 38.000 -0.055 0.000 1.051 98 I HN 0.539 nan 8.210 nan 0.000 0.409 99 c N 0.924 119.519 118.600 -0.008 0.000 2.413 99 c HA -0.232 4.293 4.570 -0.075 0.000 0.276 99 c C 2.842 177.066 174.090 0.224 0.000 1.236 99 c CA 0.767 57.155 56.329 0.099 0.000 1.735 99 c CB -1.107 41.475 42.510 0.121 0.000 2.031 99 c HN 0.438 nan 8.230 nan 0.000 0.474 100 F N 1.901 121.787 119.950 -0.108 0.000 2.120 100 F HA -0.096 4.385 4.527 -0.076 0.000 0.300 100 F C 2.617 178.372 175.800 -0.074 0.000 1.095 100 F CA 1.296 59.197 58.000 -0.165 0.000 1.249 100 F CB -1.679 36.999 39.000 -0.537 0.000 0.995 100 F HN 0.324 nan 8.300 nan 0.000 0.480 101 A N 0.062 122.956 122.820 0.123 0.000 1.883 101 A HA -0.089 4.186 4.320 -0.075 0.000 0.217 101 A C 2.521 180.156 177.584 0.085 0.000 1.186 101 A CA 1.942 54.026 52.037 0.079 0.000 0.624 101 A CB -1.462 17.555 19.000 0.029 0.000 0.822 101 A HN 0.397 nan 8.150 nan 0.000 0.444 102 G N -1.493 107.354 108.800 0.078 0.000 2.985 102 G HA2 0.428 4.343 3.960 -0.075 0.000 0.209 102 G HA3 0.428 4.343 3.960 -0.075 0.000 0.209 102 G C 0.479 175.422 174.900 0.073 0.000 1.165 102 G CA 0.671 45.810 45.100 0.065 0.000 0.776 102 G HN 0.803 nan 8.290 nan 0.000 0.541 103 A N 1.114 123.991 122.820 0.095 0.000 2.306 103 A HA 0.718 4.993 4.320 -0.075 0.000 0.314 103 A C -2.173 175.465 177.584 0.090 0.000 1.164 103 A CA -1.354 50.733 52.037 0.082 0.000 0.822 103 A CB 0.859 19.903 19.000 0.073 0.000 1.130 103 A HN 0.119 nan 8.150 nan 0.000 0.496 104 P HA 0.115 nan 4.420 nan 0.000 0.271 104 P C -1.320 176.036 177.300 0.094 0.000 1.218 104 P CA 0.303 63.455 63.100 0.086 0.000 0.780 104 P CB 0.241 31.981 31.700 0.067 0.000 0.901 105 Y N 1.302 121.592 120.300 -0.017 0.000 2.342 105 Y HA 0.322 4.829 4.550 -0.072 0.000 0.338 105 Y C -0.297 175.632 175.900 0.049 0.000 0.965 105 Y CA -0.140 57.926 58.100 -0.056 0.000 1.159 105 Y CB 1.002 39.358 38.460 -0.172 0.000 1.157 105 Y HN 0.194 nan 8.280 nan 0.000 0.486 106 T N 6.490 121.048 114.554 0.008 0.000 2.756 106 T HA 0.105 4.410 4.350 -0.075 0.000 0.290 106 T C 0.626 175.337 174.700 0.019 0.000 0.985 106 T CA -0.554 61.580 62.100 0.056 0.000 0.955 106 T CB 0.714 69.597 68.868 0.025 0.000 0.930 106 T HN 0.640 nan 8.240 nan 0.000 0.451 107 D N 2.795 123.275 120.400 0.133 0.000 2.265 107 D HA -0.108 4.487 4.640 -0.075 0.000 0.208 107 D C 2.085 178.420 176.300 0.059 0.000 0.977 107 D CA 0.736 54.833 54.000 0.162 0.000 0.871 107 D CB 0.121 40.998 40.800 0.129 0.000 0.925 107 D HN 0.657 nan 8.370 nan 0.000 0.485 108 A N 0.843 123.657 122.820 -0.009 0.000 2.067 108 A HA -0.147 4.128 4.320 -0.075 0.000 0.219 108 A C 1.801 179.304 177.584 -0.135 0.000 1.158 108 A CA 1.046 53.054 52.037 -0.048 0.000 0.661 108 A CB -0.574 18.397 19.000 -0.047 0.000 0.801 108 A HN 0.250 nan 8.150 nan 0.000 0.452 109 N N -2.258 116.278 118.700 -0.273 0.000 2.353 109 N HA 0.079 4.774 4.740 -0.075 0.000 0.185 109 N C -0.088 174.992 175.510 -0.716 0.000 1.098 109 N CA -0.266 52.435 53.050 -0.581 0.000 0.872 109 N CB 0.058 38.008 38.487 -0.894 0.000 0.970 109 N HN 0.567 nan 8.380 nan 0.000 0.467 110 Y N 2.570 122.608 120.300 -0.438 0.000 2.442 110 Y HA -0.036 4.482 4.550 -0.053 0.000 0.330 110 Y C 0.807 176.624 175.900 -0.140 0.000 1.129 110 Y CA -0.308 57.686 58.100 -0.177 0.000 1.365 110 Y CB 0.041 38.528 38.460 0.044 0.000 1.233 110 Y HN 0.183 nan 8.280 nan 0.000 0.529 111 N N 5.233 123.487 118.700 -0.745 0.000 2.696 111 N HA -0.243 4.451 4.740 -0.075 0.000 0.256 111 N C -0.672 174.679 175.510 -0.264 0.000 1.031 111 N CA 0.388 53.114 53.050 -0.540 0.000 0.730 111 N CB -0.771 37.369 38.487 -0.579 0.000 0.894 111 N HN 0.749 nan 8.380 nan 0.000 0.544 112 I N -2.327 118.098 120.570 -0.241 0.000 2.886 112 I HA 0.293 4.417 4.170 -0.075 0.000 0.299 112 I C 0.547 176.585 176.117 -0.131 0.000 1.044 112 I CA -0.568 60.630 61.300 -0.169 0.000 1.310 112 I CB 0.771 38.663 38.000 -0.179 0.000 1.441 112 I HN -0.043 nan 8.210 nan 0.000 0.578 113 D N 4.070 124.411 120.400 -0.098 0.000 2.367 113 D HA 0.147 4.742 4.640 -0.075 0.000 0.255 113 D C 0.969 177.224 176.300 -0.075 0.000 1.300 113 D CA 0.125 54.079 54.000 -0.076 0.000 0.959 113 D CB 0.541 41.306 40.800 -0.058 0.000 1.064 113 D HN 0.609 nan 8.370 nan 0.000 0.509 114 L N 3.373 124.548 121.223 -0.079 0.000 2.083 114 L HA -0.156 4.139 4.340 -0.075 0.000 0.209 114 L C 2.325 179.157 176.870 -0.064 0.000 1.083 114 L CA 0.922 55.713 54.840 -0.080 0.000 0.752 114 L CB -0.262 41.748 42.059 -0.083 0.000 0.899 114 L HN 0.290 nan 8.230 nan 0.000 0.433 115 K N 0.242 120.612 120.400 -0.050 0.000 2.147 115 K HA -0.102 4.173 4.320 -0.075 0.000 0.205 115 K C 2.125 178.704 176.600 -0.034 0.000 1.049 115 K CA 1.366 57.630 56.287 -0.038 0.000 0.936 115 K CB -0.152 32.330 32.500 -0.030 0.000 0.722 115 K HN 0.315 nan 8.250 nan 0.000 0.446 116 A N 0.767 123.565 122.820 -0.037 0.000 1.997 116 A HA 0.047 4.322 4.320 -0.075 0.000 0.212 116 A C 1.772 179.337 177.584 -0.033 0.000 1.178 116 A CA 0.471 52.489 52.037 -0.032 0.000 0.698 116 A CB 0.140 19.121 19.000 -0.031 0.000 0.842 116 A HN 0.113 nan 8.150 nan 0.000 0.458 117 R N -1.918 118.557 120.500 -0.042 0.000 2.373 117 R HA 0.169 4.464 4.340 -0.075 0.000 0.221 117 R C -0.142 176.135 176.300 -0.038 0.000 0.893 117 R CA 0.410 56.485 56.100 -0.041 0.000 1.049 117 R CB 0.362 30.631 30.300 -0.053 0.000 1.119 117 R HN 0.419 nan 8.270 nan 0.000 0.535 118 c N 1.418 119.989 118.600 -0.049 0.000 2.624 118 c HA 0.347 4.872 4.570 -0.075 0.000 0.263 118 c C 0.299 174.360 174.090 -0.048 0.000 1.587 118 c CA -0.749 55.545 56.329 -0.060 0.000 1.718 118 c CB -0.860 41.581 42.510 -0.115 0.000 3.050 118 c HN 0.375 nan 8.230 nan 0.000 0.517 119 Q N 0.000 119.786 119.800 -0.024 0.000 2.315 119 Q HA 0.000 4.295 4.340 -0.075 0.000 0.214 119 Q CA 0.000 55.795 55.803 -0.013 0.000 1.022 119 Q CB 0.000 28.731 28.738 -0.011 0.000 1.108 119 Q HN 0.000 nan 8.270 nan 0.000 0.481