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 3cae_1_H DATA FIRST_RESID 17 DATA SEQUENCE MGLEDKVSKQ LESKGIKFEY EEWKVPYSNN QQNYSSHTYT PDFLLPNGIF DATA SEQUENCE VETKGLWESD DRKKHLLIRE QHPELDIRIV FSSSRTKLYK GSPTSYGEFC DATA SEQUENCE EKHGIKFADK LIPAEWIKEP KKEVPFDRLK RK 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 17 M HA 0.000 nan 4.480 nan 0.000 0.227 17 M C 0.000 176.325 176.300 0.042 0.000 1.140 17 M CA 0.000 55.328 55.300 0.048 0.000 0.988 17 M CB 0.000 32.627 32.600 0.045 0.000 1.302 18 G N 2.969 111.786 108.800 0.028 0.000 2.545 18 G HA2 -0.208 3.749 3.960 -0.005 0.000 0.217 18 G HA3 -0.208 3.749 3.960 -0.005 0.000 0.217 18 G C 1.029 175.941 174.900 0.019 0.000 1.218 18 G CA 1.457 46.569 45.100 0.021 0.000 0.787 18 G HN 0.602 nan 8.290 nan 0.000 0.571 19 L N 0.775 122.007 121.223 0.015 0.000 2.012 19 L HA -0.066 4.270 4.340 -0.005 0.000 0.210 19 L C 2.656 179.535 176.870 0.016 0.000 1.073 19 L CA 2.858 57.704 54.840 0.010 0.000 0.748 19 L CB -0.806 41.255 42.059 0.005 0.000 0.891 19 L HN 0.501 nan 8.230 nan 0.000 0.431 20 E N -0.975 119.244 120.200 0.032 0.000 2.070 20 E HA -0.308 4.038 4.350 -0.005 0.000 0.197 20 E C 1.926 178.576 176.600 0.082 0.000 1.004 20 E CA 1.682 58.118 56.400 0.059 0.000 0.805 20 E CB -0.307 29.444 29.700 0.086 0.000 0.744 20 E HN 0.715 nan 8.360 nan 0.000 0.451 21 D N 0.373 120.816 120.400 0.072 0.000 2.097 21 D HA -0.166 4.470 4.640 -0.005 0.000 0.197 21 D C 1.771 178.083 176.300 0.020 0.000 0.984 21 D CA 1.047 55.079 54.000 0.053 0.000 0.826 21 D CB 0.066 40.890 40.800 0.040 0.000 0.973 21 D HN 0.107 nan 8.370 nan 0.000 0.460 22 K N 0.232 120.640 120.400 0.012 0.000 2.127 22 K HA -0.136 4.181 4.320 -0.005 0.000 0.208 22 K C 2.263 178.853 176.600 -0.017 0.000 1.047 22 K CA 0.970 57.256 56.287 -0.001 0.000 0.927 22 K CB -0.020 32.479 32.500 -0.002 0.000 0.716 22 K HN 0.117 nan 8.250 nan 0.000 0.450 23 V N 1.480 121.379 119.914 -0.025 0.000 2.307 23 V HA -0.250 3.866 4.120 -0.005 0.000 0.245 23 V C 2.517 178.536 176.094 -0.125 0.000 1.045 23 V CA 2.138 64.399 62.300 -0.065 0.000 1.024 23 V CB -0.516 31.269 31.823 -0.063 0.000 0.651 23 V HN 0.433 nan 8.190 nan 0.000 0.449 24 S N 0.294 115.932 115.700 -0.104 0.000 2.370 24 S HA -0.286 4.181 4.470 -0.005 0.000 0.226 24 S C 1.952 176.517 174.600 -0.057 0.000 1.033 24 S CA 1.612 59.711 58.200 -0.170 0.000 1.011 24 S CB -0.518 62.692 63.200 0.017 0.000 0.852 24 S HN 0.587 nan 8.310 nan 0.000 0.457 25 K N 1.241 121.635 120.400 -0.011 0.000 2.063 25 K HA -0.226 4.091 4.320 -0.005 0.000 0.208 25 K C 2.636 179.239 176.600 0.005 0.000 1.048 25 K CA 1.705 58.000 56.287 0.013 0.000 0.928 25 K CB -0.328 32.176 32.500 0.006 0.000 0.713 25 K HN 0.687 nan 8.250 nan 0.000 0.442 26 Q N 1.198 120.981 119.800 -0.027 0.000 2.096 26 Q HA -0.189 4.148 4.340 -0.005 0.000 0.204 26 Q C 2.020 178.005 176.000 -0.025 0.000 0.982 26 Q CA 1.399 57.185 55.803 -0.028 0.000 0.850 26 Q CB -0.102 28.608 28.738 -0.046 0.000 0.901 26 Q HN 0.308 nan 8.270 nan 0.000 0.422 27 L N 0.259 121.438 121.223 -0.074 0.000 2.109 27 L HA -0.131 4.205 4.340 -0.005 0.000 0.207 27 L C 2.350 179.307 176.870 0.146 0.000 1.086 27 L CA 1.343 56.159 54.840 -0.040 0.000 0.760 27 L CB -0.279 41.546 42.059 -0.391 0.000 0.910 27 L HN 0.275 nan 8.230 nan 0.000 0.437 28 E N -0.155 120.159 120.200 0.189 0.000 2.106 28 E HA -0.197 4.150 4.350 -0.005 0.000 0.192 28 E C 2.305 178.963 176.600 0.096 0.000 0.984 28 E CA 1.467 57.982 56.400 0.191 0.000 0.806 28 E CB -0.093 29.704 29.700 0.161 0.000 0.750 28 E HN 0.496 nan 8.360 nan 0.000 0.458 29 S N 1.203 116.940 115.700 0.062 0.000 2.399 29 S HA -0.146 4.321 4.470 -0.005 0.000 0.231 29 S C 1.619 176.242 174.600 0.038 0.000 1.022 29 S CA 0.992 59.215 58.200 0.038 0.000 0.983 29 S CB -0.135 63.079 63.200 0.023 0.000 0.803 29 S HN 0.107 nan 8.310 nan 0.000 0.480 30 K N 0.854 121.282 120.400 0.047 0.000 2.437 30 K HA 0.283 4.600 4.320 -0.005 0.000 0.198 30 K C 0.974 177.608 176.600 0.057 0.000 1.024 30 K CA 0.278 56.590 56.287 0.043 0.000 1.148 30 K CB -0.156 32.365 32.500 0.036 0.000 0.860 30 K HN 0.511 nan 8.250 nan 0.000 0.515 31 G N 2.452 111.294 108.800 0.070 0.000 2.341 31 G HA2 -0.238 3.719 3.960 -0.005 0.000 0.292 31 G HA3 -0.238 3.719 3.960 -0.005 0.000 0.292 31 G C 0.064 175.017 174.900 0.088 0.000 1.021 31 G CA -0.094 45.048 45.100 0.069 0.000 0.905 31 G HN 0.235 nan 8.290 nan 0.000 0.508 32 I N -0.031 120.626 120.570 0.145 0.000 2.352 32 I HA 0.184 4.351 4.170 -0.005 0.000 0.290 32 I C 0.926 177.185 176.117 0.237 0.000 1.036 32 I CA -0.266 61.145 61.300 0.184 0.000 1.336 32 I CB 1.311 39.440 38.000 0.214 0.000 1.407 32 I HN 0.088 nan 8.210 nan 0.000 0.497 33 K N 7.825 128.297 120.400 0.119 0.000 2.127 33 K HA 0.226 4.543 4.320 -0.005 0.000 0.261 33 K C -0.404 176.228 176.600 0.054 0.000 1.129 33 K CA -0.255 56.038 56.287 0.011 0.000 0.993 33 K CB 0.040 32.536 32.500 -0.007 0.000 1.410 33 K HN 0.420 nan 8.250 nan 0.000 0.380 34 F N -0.383 119.604 119.950 0.061 0.000 2.461 34 F HA 0.550 5.074 4.527 -0.005 0.000 0.332 34 F C -0.166 175.704 175.800 0.116 0.000 1.073 34 F CA -1.215 56.836 58.000 0.084 0.000 1.017 34 F CB 0.757 39.809 39.000 0.086 0.000 1.301 34 F HN 0.102 nan 8.300 nan 0.000 0.492 35 E N 0.113 120.513 120.200 0.332 0.000 2.187 35 E HA 0.228 4.575 4.350 -0.005 0.000 0.268 35 E C -2.070 174.799 176.600 0.448 0.000 0.896 35 E CA -0.925 55.632 56.400 0.261 0.000 0.766 35 E CB 1.703 31.583 29.700 0.299 0.000 1.142 35 E HN 0.641 nan 8.360 nan 0.000 0.408 36 Y N 2.703 123.124 120.300 0.201 0.000 2.341 36 Y HA 0.092 4.639 4.550 -0.005 0.000 0.340 36 Y C -0.072 175.901 175.900 0.122 0.000 0.997 36 Y CA -0.497 57.740 58.100 0.229 0.000 1.149 36 Y CB 0.567 39.156 38.460 0.215 0.000 1.171 36 Y HN 0.651 nan 8.280 nan 0.000 0.494 37 E N 2.875 122.914 120.200 -0.268 0.000 2.162 37 E HA -0.366 3.981 4.350 -0.005 0.000 0.209 37 E C 0.708 177.259 176.600 -0.081 0.000 1.328 37 E CA 0.948 57.212 56.400 -0.228 0.000 0.712 37 E CB -0.363 29.099 29.700 -0.397 0.000 1.107 37 E HN 0.757 nan 8.360 nan 0.000 0.347 38 E N -0.251 119.934 120.200 -0.025 0.000 2.162 38 E HA 0.018 4.365 4.350 -0.005 0.000 0.193 38 E C -0.015 176.385 176.600 -0.334 0.000 0.953 38 E CA 0.726 57.020 56.400 -0.176 0.000 0.849 38 E CB 0.305 29.897 29.700 -0.180 0.000 0.810 38 E HN 0.347 nan 8.360 nan 0.000 0.470 39 W N 1.304 122.612 121.300 0.013 0.000 2.516 39 W HA 0.503 5.160 4.660 -0.006 0.000 0.343 39 W C -0.232 176.293 176.519 0.010 0.000 1.094 39 W CA -0.717 56.636 57.345 0.013 0.000 1.250 39 W CB 1.093 30.564 29.460 0.019 0.000 1.308 39 W HN -0.283 nan 8.180 nan 0.000 0.588 40 K N 1.468 122.019 120.400 0.251 0.000 2.316 40 K HA 0.584 4.901 4.320 -0.005 0.000 0.251 40 K C -1.308 175.399 176.600 0.178 0.000 0.934 40 K CA -1.096 55.287 56.287 0.161 0.000 0.802 40 K CB 2.360 34.917 32.500 0.094 0.000 1.171 40 K HN 0.151 nan 8.250 nan 0.000 0.426 41 V N 3.616 123.624 119.914 0.157 0.000 2.350 41 V HA 0.236 4.353 4.120 -0.005 0.000 0.276 41 V C -2.208 174.004 176.094 0.195 0.000 1.028 41 V CA -1.742 60.650 62.300 0.154 0.000 0.860 41 V CB 0.631 32.529 31.823 0.125 0.000 0.990 41 V HN 0.644 nan 8.190 nan 0.000 0.453 42 P HA 0.474 nan 4.420 nan 0.000 0.282 42 P C -1.190 176.192 177.300 0.137 0.000 1.274 42 P CA -0.074 63.078 63.100 0.088 0.000 0.770 42 P CB 0.217 31.944 31.700 0.045 0.000 0.867 43 Y N -0.588 119.721 120.300 0.015 0.000 2.615 43 Y HA 0.740 5.287 4.550 -0.005 0.000 0.341 43 Y C -0.836 175.069 175.900 0.008 0.000 1.089 43 Y CA -1.375 56.731 58.100 0.010 0.000 1.049 43 Y CB 1.094 39.560 38.460 0.009 0.000 1.296 43 Y HN 0.317 nan 8.280 nan 0.000 0.470 44 S N 2.065 117.771 115.700 0.010 0.000 2.473 44 S HA 0.390 4.857 4.470 -0.005 0.000 0.307 44 S C -1.158 173.497 174.600 0.092 0.000 1.094 44 S CA -0.874 57.281 58.200 -0.076 0.000 1.070 44 S CB 1.365 64.549 63.200 -0.027 0.000 1.019 44 S HN 0.803 nan 8.310 nan 0.000 0.480 45 N N 3.332 122.053 118.700 0.035 0.000 2.414 45 N HA 0.086 4.823 4.740 -0.005 0.000 0.256 45 N C -0.871 174.681 175.510 0.071 0.000 1.029 45 N CA -0.322 52.816 53.050 0.147 0.000 0.948 45 N CB 0.595 39.179 38.487 0.162 0.000 1.102 45 N HN 0.850 nan 8.380 nan 0.000 0.496 46 N N 3.140 121.884 118.700 0.073 0.000 2.415 46 N HA 0.062 4.799 4.740 -0.005 0.000 0.246 46 N C -0.506 175.029 175.510 0.042 0.000 1.078 46 N CA -0.202 52.874 53.050 0.043 0.000 0.942 46 N CB 1.086 39.594 38.487 0.036 0.000 1.140 46 N HN 0.502 nan 8.380 nan 0.000 0.501 47 Q N 1.279 121.099 119.800 0.033 0.000 2.260 47 Q HA 0.174 4.511 4.340 -0.005 0.000 0.242 47 Q C -0.450 175.569 176.000 0.032 0.000 0.932 47 Q CA -0.202 55.624 55.803 0.038 0.000 0.891 47 Q CB 1.512 30.269 28.738 0.031 0.000 1.222 47 Q HN 0.521 nan 8.270 nan 0.000 0.453 48 Q N 2.069 121.903 119.800 0.056 0.000 2.456 48 Q HA 0.258 4.595 4.340 -0.005 0.000 0.252 48 Q C -1.116 174.939 176.000 0.091 0.000 1.042 48 Q CA -0.204 55.627 55.803 0.048 0.000 0.766 48 Q CB 0.912 29.720 28.738 0.117 0.000 1.196 48 Q HN 0.518 nan 8.270 nan 0.000 0.504 49 N N 1.680 120.389 118.700 0.015 0.000 2.472 49 N HA 0.204 4.941 4.740 -0.005 0.000 0.277 49 N C -1.352 174.150 175.510 -0.014 0.000 1.081 49 N CA -0.171 52.909 53.050 0.050 0.000 0.973 49 N CB 0.829 39.325 38.487 0.016 0.000 1.105 49 N HN 0.339 nan 8.380 nan 0.000 0.470 50 Y N 1.050 121.327 120.300 -0.038 0.000 2.369 50 Y HA 0.205 4.753 4.550 -0.003 0.000 0.337 50 Y C 0.102 175.940 175.900 -0.103 0.000 0.961 50 Y CA -0.462 57.601 58.100 -0.062 0.000 1.186 50 Y CB 1.171 39.597 38.460 -0.056 0.000 1.139 50 Y HN 0.371 nan 8.280 nan 0.000 0.494 51 S N 2.264 117.905 115.700 -0.098 0.000 2.457 51 S HA 0.364 4.831 4.470 -0.005 0.000 0.289 51 S C -0.367 173.943 174.600 -0.483 0.000 1.163 51 S CA -0.949 57.107 58.200 -0.240 0.000 1.078 51 S CB 0.577 63.640 63.200 -0.229 0.000 0.987 51 S HN 0.646 nan 8.310 nan 0.000 0.482 52 S N 3.192 118.694 115.700 -0.330 0.000 2.513 52 S HA 0.569 5.036 4.470 -0.005 0.000 0.276 52 S C -0.581 173.828 174.600 -0.317 0.000 1.254 52 S CA -0.605 57.443 58.200 -0.253 0.000 1.053 52 S CB 0.355 63.511 63.200 -0.073 0.000 0.958 52 S HN 0.806 nan 8.310 nan 0.000 0.491 53 H N -0.038 119.057 119.070 0.041 0.000 2.931 53 H HA 0.747 5.300 4.556 -0.005 0.000 0.331 53 H C -0.256 175.095 175.328 0.039 0.000 1.273 53 H CA -1.184 54.885 56.048 0.034 0.000 1.171 53 H CB 1.906 31.683 29.762 0.025 0.000 1.898 53 H HN 0.810 nan 8.280 nan 0.000 0.562 54 T N -1.591 113.079 114.554 0.194 0.000 2.916 54 T HA 0.459 4.805 4.350 -0.005 0.000 0.292 54 T C -1.586 173.210 174.700 0.160 0.000 1.055 54 T CA -0.900 61.273 62.100 0.121 0.000 1.009 54 T CB 1.840 70.751 68.868 0.072 0.000 1.118 54 T HN 0.548 nan 8.240 nan 0.000 0.497 55 Y N 0.722 120.993 120.300 -0.049 0.000 2.354 55 Y HA 0.524 5.071 4.550 -0.005 0.000 0.330 55 Y C -1.048 174.792 175.900 -0.099 0.000 1.011 55 Y CA -0.655 57.404 58.100 -0.068 0.000 1.099 55 Y CB 1.894 40.300 38.460 -0.090 0.000 1.179 55 Y HN 0.892 nan 8.280 nan 0.000 0.442 56 T N 8.794 123.125 114.554 -0.371 0.000 2.770 56 T HA 0.415 4.762 4.350 -0.005 0.000 0.297 56 T C -2.571 171.796 174.700 -0.555 0.000 0.997 56 T CA -1.295 60.582 62.100 -0.372 0.000 0.949 56 T CB 1.091 69.842 68.868 -0.194 0.000 0.941 56 T HN 0.410 nan 8.240 nan 0.000 0.457 57 P HA 0.210 nan 4.420 nan 0.000 0.272 57 P C 0.547 177.719 177.300 -0.212 0.000 1.240 57 P CA -0.425 62.491 63.100 -0.307 0.000 0.791 57 P CB 0.728 32.432 31.700 0.007 0.000 0.978 58 D N -0.424 119.848 120.400 -0.213 0.000 2.183 58 D HA 0.050 4.687 4.640 -0.005 0.000 0.205 58 D C 0.168 176.033 176.300 -0.725 0.000 0.962 58 D CA 1.473 55.168 54.000 -0.508 0.000 0.849 58 D CB 0.065 40.509 40.800 -0.594 0.000 0.978 58 D HN 0.284 nan 8.370 nan 0.000 0.488 59 F N 0.112 120.096 119.950 0.056 0.000 2.578 59 F HA 0.356 4.879 4.527 -0.005 0.000 0.311 59 F C -0.524 175.289 175.800 0.022 0.000 1.094 59 F CA -1.205 56.821 58.000 0.043 0.000 0.923 59 F CB 1.971 40.990 39.000 0.032 0.000 1.230 59 F HN -0.334 nan 8.300 nan 0.000 0.450 60 L N 4.755 126.054 121.223 0.126 0.000 2.318 60 L HA 0.545 4.881 4.340 -0.005 0.000 0.277 60 L C -0.925 175.893 176.870 -0.085 0.000 1.008 60 L CA -0.537 54.208 54.840 -0.158 0.000 0.846 60 L CB 0.504 42.413 42.059 -0.252 0.000 1.220 60 L HN 0.539 nan 8.230 nan 0.000 0.423 61 L N 6.750 127.916 121.223 -0.095 0.000 2.467 61 L HA 0.213 4.550 4.340 -0.005 0.000 0.270 61 L C -1.062 175.772 176.870 -0.061 0.000 1.205 61 L CA -1.319 53.497 54.840 -0.041 0.000 0.828 61 L CB 0.200 42.253 42.059 -0.010 0.000 1.101 61 L HN 0.468 nan 8.230 nan 0.000 0.479 62 P HA -0.147 nan 4.420 nan 0.000 0.218 62 P C 0.571 177.863 177.300 -0.013 0.000 1.148 62 P CA 1.064 64.156 63.100 -0.013 0.000 0.822 62 P CB -0.042 31.655 31.700 -0.006 0.000 0.784 63 N N -1.108 117.581 118.700 -0.019 0.000 2.434 63 N HA 0.063 4.800 4.740 -0.005 0.000 0.196 63 N C 1.243 176.733 175.510 -0.034 0.000 1.183 63 N CA 0.764 53.806 53.050 -0.015 0.000 0.849 63 N CB -1.071 37.414 38.487 -0.004 0.000 0.992 63 N HN 0.206 nan 8.380 nan 0.000 0.460 64 G N -0.120 108.636 108.800 -0.073 0.000 2.253 64 G HA2 -0.281 3.676 3.960 -0.005 0.000 0.251 64 G HA3 -0.281 3.676 3.960 -0.005 0.000 0.251 64 G C 0.043 174.803 174.900 -0.234 0.000 0.998 64 G CA 0.164 45.187 45.100 -0.128 0.000 0.621 64 G HN 0.409 nan 8.290 nan 0.000 0.524 65 I N 0.809 121.282 120.570 -0.162 0.000 2.754 65 I HA 0.380 4.547 4.170 -0.005 0.000 0.285 65 I C 0.379 176.369 176.117 -0.211 0.000 1.166 65 I CA 0.091 61.322 61.300 -0.115 0.000 1.417 65 I CB 0.335 38.298 38.000 -0.062 0.000 1.382 65 I HN -0.006 nan 8.210 nan 0.000 0.588 66 F N 4.356 124.307 119.950 0.002 0.000 2.469 66 F HA 0.528 5.052 4.527 -0.005 0.000 0.332 66 F C -0.010 175.837 175.800 0.078 0.000 1.103 66 F CA -0.633 57.388 58.000 0.036 0.000 0.979 66 F CB 1.809 40.808 39.000 -0.003 0.000 1.137 66 F HN -0.005 nan 8.300 nan 0.000 0.463 67 V N 2.310 122.419 119.914 0.325 0.000 2.588 67 V HA 0.422 4.539 4.120 -0.005 0.000 0.304 67 V C -1.053 175.213 176.094 0.287 0.000 1.042 67 V CA -0.713 61.779 62.300 0.320 0.000 0.877 67 V CB 1.980 34.021 31.823 0.363 0.000 0.996 67 V HN 0.662 nan 8.190 nan 0.000 0.425 68 E N 3.101 123.419 120.200 0.196 0.000 2.165 68 E HA 0.522 4.869 4.350 -0.005 0.000 0.266 68 E C -0.155 176.479 176.600 0.058 0.000 0.889 68 E CA -0.387 56.073 56.400 0.100 0.000 0.756 68 E CB 1.566 31.328 29.700 0.103 0.000 1.131 68 E HN 0.798 nan 8.360 nan 0.000 0.411 69 T N 2.041 116.654 114.554 0.100 0.000 2.897 69 T HA 0.592 4.938 4.350 -0.005 0.000 0.294 69 T C -0.124 174.593 174.700 0.028 0.000 1.004 69 T CA -0.788 61.365 62.100 0.088 0.000 1.106 69 T CB 1.053 70.029 68.868 0.179 0.000 0.949 69 T HN 0.283 nan 8.240 nan 0.000 0.520 70 K N 1.306 121.716 120.400 0.016 0.000 2.553 70 K HA 0.621 4.938 4.320 -0.005 0.000 0.250 70 K C 0.505 177.234 176.600 0.214 0.000 0.953 70 K CA -0.315 56.014 56.287 0.070 0.000 0.800 70 K CB 1.426 33.852 32.500 -0.124 0.000 1.243 70 K HN 0.710 nan 8.250 nan 0.000 0.435 71 G N 2.710 111.632 108.800 0.204 0.000 2.724 71 G HA2 0.111 4.068 3.960 -0.005 0.000 0.217 71 G HA3 0.111 4.068 3.960 -0.005 0.000 0.217 71 G C -0.670 174.406 174.900 0.293 0.000 1.251 71 G CA 0.078 45.306 45.100 0.213 0.000 0.867 71 G HN 0.422 nan 8.290 nan 0.000 0.590 72 L N -0.323 121.057 121.223 0.261 0.000 2.307 72 L HA 0.669 5.006 4.340 -0.005 0.000 0.282 72 L C -1.572 175.499 176.870 0.335 0.000 1.051 72 L CA -1.071 53.954 54.840 0.310 0.000 0.804 72 L CB 1.641 43.817 42.059 0.194 0.000 1.197 72 L HN 0.254 nan 8.230 nan 0.000 0.431 73 W N 6.267 127.545 121.300 -0.037 0.000 2.483 73 W HA 0.402 5.059 4.660 -0.005 0.000 0.291 73 W C -0.291 176.007 176.519 -0.369 0.000 0.997 73 W CA -0.807 56.320 57.345 -0.363 0.000 1.591 73 W CB 0.427 29.313 29.460 -0.957 0.000 1.434 73 W HN 0.523 nan 8.180 nan 0.000 0.420 74 E N 0.903 121.009 120.200 -0.157 0.000 2.428 74 E HA -0.080 4.267 4.350 -0.005 0.000 0.257 74 E C 1.244 177.558 176.600 -0.478 0.000 1.197 74 E CA 0.228 56.485 56.400 -0.240 0.000 0.974 74 E CB 0.904 30.551 29.700 -0.089 0.000 0.976 74 E HN 0.288 nan 8.360 nan 0.000 0.463 75 S N 0.835 116.324 115.700 -0.352 0.000 2.382 75 S HA -0.162 4.304 4.470 -0.005 0.000 0.228 75 S C 1.089 175.499 174.600 -0.317 0.000 1.027 75 S CA 1.591 59.568 58.200 -0.371 0.000 0.991 75 S CB -0.072 63.069 63.200 -0.098 0.000 0.823 75 S HN 0.386 nan 8.310 nan 0.000 0.469 76 D N 1.128 121.406 120.400 -0.204 0.000 2.078 76 D HA -0.136 4.501 4.640 -0.005 0.000 0.193 76 D C 1.682 177.868 176.300 -0.191 0.000 0.990 76 D CA 1.240 55.149 54.000 -0.151 0.000 0.827 76 D CB -0.812 39.932 40.800 -0.093 0.000 0.975 76 D HN 0.393 nan 8.370 nan 0.000 0.451 77 D N 0.827 121.101 120.400 -0.209 0.000 2.133 77 D HA -0.156 4.481 4.640 -0.005 0.000 0.192 77 D C 2.204 178.324 176.300 -0.299 0.000 1.001 77 D CA 0.914 54.821 54.000 -0.156 0.000 0.844 77 D CB 0.074 40.842 40.800 -0.054 0.000 0.944 77 D HN 0.183 nan 8.370 nan 0.000 0.447 78 R N 0.453 120.500 120.500 -0.755 0.000 2.075 78 R HA -0.100 4.237 4.340 -0.005 0.000 0.230 78 R C 2.521 178.665 176.300 -0.261 0.000 1.140 78 R CA 1.170 56.759 56.100 -0.853 0.000 0.928 78 R CB -0.273 29.170 30.300 -1.429 0.000 0.834 78 R HN 0.185 nan 8.270 nan 0.000 0.429 79 K N 1.057 121.319 120.400 -0.230 0.000 2.034 79 K HA -0.255 4.062 4.320 -0.005 0.000 0.214 79 K C 2.195 178.765 176.600 -0.049 0.000 1.051 79 K CA 1.798 58.039 56.287 -0.076 0.000 0.931 79 K CB -0.282 32.171 32.500 -0.080 0.000 0.715 79 K HN 0.139 nan 8.250 nan 0.000 0.446 80 K N 0.534 120.877 120.400 -0.094 0.000 2.113 80 K HA -0.266 4.051 4.320 -0.005 0.000 0.208 80 K C 2.219 178.707 176.600 -0.188 0.000 1.047 80 K CA 1.568 57.779 56.287 -0.127 0.000 0.928 80 K CB -0.196 32.210 32.500 -0.157 0.000 0.716 80 K HN 0.302 nan 8.250 nan 0.000 0.446 81 H N 1.098 120.053 119.070 -0.192 0.000 2.267 81 H HA -0.130 4.423 4.556 -0.005 0.000 0.297 81 H C 2.215 177.511 175.328 -0.053 0.000 1.080 81 H CA 2.155 58.118 56.048 -0.142 0.000 1.278 81 H CB -0.314 29.524 29.762 0.126 0.000 1.365 81 H HN 0.194 nan 8.280 nan 0.000 0.489 82 L N 0.408 121.745 121.223 0.190 0.000 2.089 82 L HA -0.257 4.080 4.340 -0.005 0.000 0.213 82 L C 3.047 179.953 176.870 0.060 0.000 1.079 82 L CA 0.948 55.880 54.840 0.155 0.000 0.758 82 L CB -0.511 41.649 42.059 0.168 0.000 0.891 82 L HN 0.259 nan 8.230 nan 0.000 0.433 83 L N -0.498 120.730 121.223 0.008 0.000 1.994 83 L HA -0.241 4.096 4.340 -0.005 0.000 0.208 83 L C 2.504 179.368 176.870 -0.011 0.000 1.071 83 L CA 1.475 56.315 54.840 0.001 0.000 0.745 83 L CB -0.339 41.712 42.059 -0.013 0.000 0.892 83 L HN 0.210 nan 8.230 nan 0.000 0.431 84 I N -0.658 119.859 120.570 -0.088 0.000 2.335 84 I HA -0.313 3.854 4.170 -0.005 0.000 0.251 84 I C 2.682 178.781 176.117 -0.029 0.000 1.129 84 I CA 1.227 62.474 61.300 -0.089 0.000 1.402 84 I CB -0.326 37.493 38.000 -0.302 0.000 1.069 84 I HN 0.210 nan 8.210 nan 0.000 0.424 85 R N 0.701 121.177 120.500 -0.039 0.000 2.057 85 R HA -0.131 4.206 4.340 -0.005 0.000 0.229 85 R C 2.235 178.558 176.300 0.038 0.000 1.136 85 R CA 1.487 57.600 56.100 0.022 0.000 0.952 85 R CB -0.408 29.941 30.300 0.082 0.000 0.848 85 R HN 0.403 nan 8.270 nan 0.000 0.430 86 E N 1.058 121.280 120.200 0.036 0.000 2.049 86 E HA -0.261 4.086 4.350 -0.005 0.000 0.198 86 E C 2.089 178.686 176.600 -0.004 0.000 1.007 86 E CA 1.514 57.928 56.400 0.023 0.000 0.809 86 E CB -0.088 29.629 29.700 0.028 0.000 0.749 86 E HN 0.400 nan 8.360 nan 0.000 0.450 87 Q N -0.589 119.205 119.800 -0.010 0.000 2.369 87 Q HA -0.027 4.309 4.340 -0.005 0.000 0.206 87 Q C 0.349 176.196 176.000 -0.255 0.000 0.963 87 Q CA 0.655 56.396 55.803 -0.103 0.000 0.894 87 Q CB 0.367 29.064 28.738 -0.067 0.000 0.965 87 Q HN 0.345 nan 8.270 nan 0.000 0.475 88 H N -0.381 118.666 119.070 -0.039 0.000 2.511 88 H HA 0.135 4.689 4.556 -0.004 0.000 0.228 88 H C -1.930 173.373 175.328 -0.041 0.000 1.424 88 H CA -1.463 54.556 56.048 -0.049 0.000 1.321 88 H CB 1.083 30.797 29.762 -0.079 0.000 1.720 88 H HN 0.130 nan 8.280 nan 0.000 0.512 89 P HA -0.138 nan 4.420 nan 0.000 0.231 89 P C 1.194 178.517 177.300 0.039 0.000 1.158 89 P CA 0.915 64.036 63.100 0.036 0.000 0.763 89 P CB 0.367 32.076 31.700 0.014 0.000 0.805 90 E N 0.044 120.276 120.200 0.053 0.000 2.478 90 E HA 0.011 4.358 4.350 -0.005 0.000 0.194 90 E C 0.448 177.077 176.600 0.049 0.000 1.045 90 E CA 0.119 56.547 56.400 0.048 0.000 0.868 90 E CB -0.371 29.361 29.700 0.053 0.000 0.885 90 E HN 0.320 nan 8.360 nan 0.000 0.505 91 L N 1.533 122.781 121.223 0.041 0.000 2.322 91 L HA 0.358 4.695 4.340 -0.005 0.000 0.279 91 L C -0.124 176.779 176.870 0.056 0.000 1.036 91 L CA -0.829 54.026 54.840 0.024 0.000 0.807 91 L CB 1.375 43.351 42.059 -0.138 0.000 1.226 91 L HN -0.152 nan 8.230 nan 0.000 0.433 92 D N 3.812 124.300 120.400 0.147 0.000 2.454 92 D HA 0.422 5.059 4.640 -0.005 0.000 0.225 92 D C -0.741 175.672 176.300 0.187 0.000 1.081 92 D CA -0.160 53.905 54.000 0.109 0.000 0.864 92 D CB 0.808 41.641 40.800 0.054 0.000 1.040 92 D HN 0.266 nan 8.370 nan 0.000 0.517 93 I N 4.330 124.968 120.570 0.112 0.000 2.382 93 I HA 0.371 4.537 4.170 -0.005 0.000 0.286 93 I C 0.466 176.681 176.117 0.164 0.000 1.002 93 I CA -0.697 60.701 61.300 0.163 0.000 1.135 93 I CB 1.305 39.363 38.000 0.096 0.000 1.288 93 I HN 0.019 nan 8.210 nan 0.000 0.448 94 R N 6.251 126.815 120.500 0.107 0.000 2.832 94 R HA 0.766 5.103 4.340 -0.005 0.000 0.271 94 R C -0.999 175.376 176.300 0.126 0.000 0.996 94 R CA -1.039 55.073 56.100 0.020 0.000 0.977 94 R CB 2.559 32.625 30.300 -0.390 0.000 1.168 94 R HN 0.469 nan 8.270 nan 0.000 0.482 95 I N 1.336 121.935 120.570 0.049 0.000 2.433 95 I HA 0.294 4.460 4.170 -0.005 0.000 0.292 95 I C -0.567 175.429 176.117 -0.202 0.000 1.001 95 I CA -1.079 60.089 61.300 -0.219 0.000 1.119 95 I CB 2.215 39.721 38.000 -0.823 0.000 1.289 95 I HN 0.157 nan 8.210 nan 0.000 0.438 96 V N 6.796 126.612 119.914 -0.164 0.000 2.370 96 V HA 0.412 4.529 4.120 -0.005 0.000 0.279 96 V C -0.248 175.761 176.094 -0.141 0.000 1.029 96 V CA -0.319 61.928 62.300 -0.088 0.000 0.870 96 V CB 1.159 32.975 31.823 -0.011 0.000 0.984 96 V HN 0.427 nan 8.190 nan 0.000 0.451 97 F N 1.867 121.847 119.950 0.050 0.000 2.450 97 F HA 0.337 4.860 4.527 -0.005 0.000 0.328 97 F C 1.579 177.402 175.800 0.039 0.000 1.068 97 F CA -0.430 57.588 58.000 0.030 0.000 1.007 97 F CB 2.161 41.190 39.000 0.048 0.000 1.251 97 F HN 0.467 nan 8.300 nan 0.000 0.492 98 S N -0.424 115.440 115.700 0.274 0.000 2.421 98 S HA -0.054 4.413 4.470 -0.005 0.000 0.224 98 S C 0.482 175.137 174.600 0.091 0.000 1.035 98 S CA 0.432 58.714 58.200 0.137 0.000 0.953 98 S CB 0.200 63.464 63.200 0.106 0.000 0.810 98 S HN 0.432 nan 8.310 nan 0.000 0.497 99 S N 1.287 117.021 115.700 0.057 0.000 2.381 99 S HA 0.249 4.715 4.470 -0.005 0.000 0.193 99 S C 0.794 175.270 174.600 -0.207 0.000 1.287 99 S CA -0.263 57.902 58.200 -0.058 0.000 1.199 99 S CB 0.439 63.566 63.200 -0.121 0.000 1.214 99 S HN 0.293 nan 8.310 nan 0.000 0.444 100 S N 3.444 119.095 115.700 -0.081 0.000 2.493 100 S HA -0.078 4.388 4.470 -0.005 0.000 0.243 100 S C 1.602 176.041 174.600 -0.269 0.000 0.991 100 S CA 0.429 58.484 58.200 -0.241 0.000 0.957 100 S CB -0.319 62.990 63.200 0.182 0.000 0.756 100 S HN 0.748 nan 8.310 nan 0.000 0.521 101 R N 0.877 121.260 120.500 -0.196 0.000 2.240 101 R HA 0.097 4.433 4.340 -0.005 0.000 0.203 101 R C 0.260 176.386 176.300 -0.291 0.000 1.011 101 R CA 0.519 56.515 56.100 -0.173 0.000 1.007 101 R CB -0.563 29.681 30.300 -0.093 0.000 0.911 101 R HN 0.370 nan 8.270 nan 0.000 0.468 102 T N 2.439 116.696 114.554 -0.494 0.000 2.946 102 T HA -0.013 4.334 4.350 -0.005 0.000 0.312 102 T C 0.414 174.720 174.700 -0.658 0.000 1.066 102 T CA 0.499 62.208 62.100 -0.652 0.000 1.138 102 T CB 0.662 68.902 68.868 -1.047 0.000 1.014 102 T HN -0.101 nan 8.240 nan 0.000 0.544 103 K N 3.441 123.616 120.400 -0.375 0.000 2.205 103 K HA 0.272 4.588 4.320 -0.005 0.000 0.279 103 K C 1.538 178.062 176.600 -0.127 0.000 1.027 103 K CA -0.419 55.752 56.287 -0.193 0.000 0.932 103 K CB 1.203 33.648 32.500 -0.092 0.000 1.032 103 K HN 0.503 nan 8.250 nan 0.000 0.466 104 L N 1.707 122.904 121.223 -0.043 0.000 1.991 104 L HA -0.239 4.097 4.340 -0.005 0.000 0.221 104 L C 0.293 176.935 176.870 -0.379 0.000 1.079 104 L CA 1.827 56.565 54.840 -0.171 0.000 0.778 104 L CB -0.372 41.506 42.059 -0.301 0.000 0.893 104 L HN 0.472 nan 8.230 nan 0.000 0.437 105 Y N -1.082 119.222 120.300 0.005 0.000 2.462 105 Y HA 0.302 4.848 4.550 -0.006 0.000 0.346 105 Y C 0.144 176.036 175.900 -0.013 0.000 0.976 105 Y CA -1.962 56.134 58.100 -0.008 0.000 1.044 105 Y CB 1.003 39.450 38.460 -0.021 0.000 1.230 105 Y HN -0.105 nan 8.280 nan 0.000 0.455 106 K N 1.489 121.986 120.400 0.162 0.000 2.504 106 K HA 0.144 4.460 4.320 -0.005 0.000 0.278 106 K C 0.955 177.591 176.600 0.060 0.000 1.025 106 K CA 1.642 57.972 56.287 0.071 0.000 1.093 106 K CB -0.194 32.337 32.500 0.052 0.000 0.873 106 K HN 1.048 nan 8.250 nan 0.000 0.483 107 G N 2.290 111.110 108.800 0.033 0.000 2.258 107 G HA2 -0.290 3.666 3.960 -0.005 0.000 0.233 107 G HA3 -0.290 3.666 3.960 -0.005 0.000 0.233 107 G C 0.193 175.114 174.900 0.034 0.000 1.006 107 G CA 0.438 45.555 45.100 0.027 0.000 0.620 107 G HN 0.869 nan 8.290 nan 0.000 0.511 108 S N 1.808 117.540 115.700 0.053 0.000 2.579 108 S HA 0.505 4.972 4.470 -0.005 0.000 0.275 108 S C -0.237 174.381 174.600 0.030 0.000 1.345 108 S CA -0.036 58.198 58.200 0.056 0.000 1.031 108 S CB 1.418 64.667 63.200 0.083 0.000 0.892 108 S HN 0.248 nan 8.310 nan 0.000 0.529 109 P HA 0.152 nan 4.420 nan 0.000 0.251 109 P C -0.238 177.080 177.300 0.030 0.000 1.223 109 P CA 0.176 63.292 63.100 0.027 0.000 0.796 109 P CB -0.003 31.716 31.700 0.032 0.000 1.068 110 T N 0.773 115.351 114.554 0.040 0.000 2.795 110 T HA 0.376 4.723 4.350 -0.005 0.000 0.282 110 T C 0.491 175.211 174.700 0.034 0.000 0.980 110 T CA -0.291 61.843 62.100 0.056 0.000 1.012 110 T CB 1.353 70.277 68.868 0.095 0.000 0.936 110 T HN 0.068 nan 8.240 nan 0.000 0.457 111 S N 2.639 118.358 115.700 0.032 0.000 2.730 111 S HA 0.405 4.872 4.470 -0.005 0.000 0.284 111 S C 0.950 175.619 174.600 0.116 0.000 1.153 111 S CA -0.904 57.286 58.200 -0.017 0.000 0.995 111 S CB 0.525 63.672 63.200 -0.087 0.000 1.058 111 S HN 0.713 nan 8.310 nan 0.000 0.552 112 Y N 0.259 120.419 120.300 -0.233 0.000 2.181 112 Y HA -0.067 4.480 4.550 -0.005 0.000 0.288 112 Y C 2.786 178.517 175.900 -0.282 0.000 1.146 112 Y CA 0.455 58.394 58.100 -0.267 0.000 1.164 112 Y CB -0.793 37.048 38.460 -1.031 0.000 0.982 112 Y HN 0.885 nan 8.280 nan 0.000 0.515 113 G N 0.324 108.944 108.800 -0.299 0.000 2.453 113 G HA2 -0.265 3.692 3.960 -0.005 0.000 0.215 113 G HA3 -0.265 3.692 3.960 -0.005 0.000 0.215 113 G C 1.223 176.033 174.900 -0.150 0.000 1.201 113 G CA 1.220 45.969 45.100 -0.585 0.000 0.784 113 G HN 0.387 nan 8.290 nan 0.000 0.545 114 E N -0.263 119.966 120.200 0.048 0.000 2.049 114 E HA -0.185 4.162 4.350 -0.005 0.000 0.198 114 E C 2.086 178.794 176.600 0.180 0.000 1.007 114 E CA 1.224 57.704 56.400 0.134 0.000 0.809 114 E CB -0.378 29.395 29.700 0.122 0.000 0.749 114 E HN 0.421 nan 8.360 nan 0.000 0.450 115 F N 0.985 120.976 119.950 0.069 0.000 2.192 115 F HA -0.294 4.229 4.527 -0.005 0.000 0.301 115 F C 2.040 177.906 175.800 0.109 0.000 1.079 115 F CA 1.141 59.190 58.000 0.080 0.000 1.303 115 F CB -0.177 38.827 39.000 0.008 0.000 1.024 115 F HN 0.065 nan 8.300 nan 0.000 0.494 116 C N 0.774 120.198 119.300 0.207 0.000 2.466 116 C HA -0.112 4.344 4.460 -0.005 0.000 0.278 116 C C 2.600 177.708 174.990 0.197 0.000 1.288 116 C CA 1.287 60.402 59.018 0.162 0.000 1.722 116 C CB -1.054 26.703 27.740 0.030 0.000 2.017 116 C HN 0.552 nan 8.230 nan 0.000 0.488 117 E N 0.860 121.210 120.200 0.250 0.000 2.051 117 E HA -0.244 4.103 4.350 -0.005 0.000 0.192 117 E C 2.113 178.799 176.600 0.143 0.000 0.991 117 E CA 1.005 57.553 56.400 0.247 0.000 0.799 117 E CB -0.235 29.610 29.700 0.242 0.000 0.748 117 E HN 0.550 nan 8.360 nan 0.000 0.449 118 K N 0.429 120.899 120.400 0.115 0.000 2.015 118 K HA -0.193 4.124 4.320 -0.005 0.000 0.216 118 K C 1.359 177.976 176.600 0.028 0.000 1.052 118 K CA 1.719 58.048 56.287 0.071 0.000 0.937 118 K CB -0.153 32.404 32.500 0.097 0.000 0.719 118 K HN 0.232 nan 8.250 nan 0.000 0.446 119 H N -1.114 117.828 119.070 -0.213 0.000 2.567 119 H HA 0.227 4.779 4.556 -0.005 0.000 0.294 119 H C 0.280 175.583 175.328 -0.042 0.000 1.050 119 H CA 0.290 56.243 56.048 -0.157 0.000 1.168 119 H CB 0.115 29.718 29.762 -0.264 0.000 1.422 119 H HN 0.472 nan 8.280 nan 0.000 0.562 120 G N 1.390 110.259 108.800 0.115 0.000 2.372 120 G HA2 -0.273 3.684 3.960 -0.005 0.000 0.290 120 G HA3 -0.273 3.684 3.960 -0.005 0.000 0.290 120 G C -0.173 174.808 174.900 0.134 0.000 0.965 120 G CA 0.074 45.242 45.100 0.113 0.000 1.263 120 G HN 0.458 nan 8.290 nan 0.000 0.498 121 I N 0.182 120.861 120.570 0.181 0.000 2.378 121 I HA 0.285 4.451 4.170 -0.005 0.000 0.291 121 I C 0.554 176.828 176.117 0.263 0.000 0.992 121 I CA -0.862 60.550 61.300 0.186 0.000 1.154 121 I CB 1.685 39.771 38.000 0.144 0.000 1.315 121 I HN 0.064 nan 8.210 nan 0.000 0.448 122 K N 6.952 127.430 120.400 0.131 0.000 2.349 122 K HA 0.431 4.747 4.320 -0.005 0.000 0.288 122 K C -0.832 175.923 176.600 0.258 0.000 1.058 122 K CA -0.018 56.317 56.287 0.079 0.000 0.953 122 K CB 0.631 32.988 32.500 -0.238 0.000 0.997 122 K HN 0.428 nan 8.250 nan 0.000 0.477 123 F N 0.085 120.207 119.950 0.286 0.000 2.650 123 F HA 0.852 5.375 4.527 -0.006 0.000 0.320 123 F C -1.135 174.865 175.800 0.333 0.000 1.091 123 F CA -1.190 56.980 58.000 0.283 0.000 0.962 123 F CB 1.365 40.441 39.000 0.128 0.000 1.363 123 F HN 0.455 nan 8.300 nan 0.000 0.482 124 A N 0.798 123.813 122.820 0.325 0.000 2.610 124 A HA 0.646 4.962 4.320 -0.005 0.000 0.291 124 A C -2.261 175.423 177.584 0.167 0.000 1.086 124 A CA -0.861 51.194 52.037 0.030 0.000 0.677 124 A CB 1.375 20.106 19.000 -0.448 0.000 1.278 124 A HN 0.731 nan 8.150 nan 0.000 0.414 125 D N 1.182 121.635 120.400 0.089 0.000 2.163 125 D HA 0.564 5.201 4.640 -0.005 0.000 0.248 125 D C 0.400 176.707 176.300 0.013 0.000 1.035 125 D CA -0.057 54.011 54.000 0.113 0.000 0.872 125 D CB 1.444 42.312 40.800 0.112 0.000 1.183 125 D HN 0.590 nan 8.370 nan 0.000 0.445 126 K N -0.348 120.074 120.400 0.037 0.000 7.118 126 K HA -0.217 4.100 4.320 -0.005 0.000 0.461 126 K C -0.185 176.388 176.600 -0.045 0.000 0.407 126 K CA 1.209 57.497 56.287 0.001 0.000 1.885 126 K CB -0.836 31.659 32.500 -0.008 0.000 0.873 126 K HN 0.309 nan 8.250 nan 0.000 0.809 127 L N 0.336 121.497 121.223 -0.102 0.000 2.424 127 L HA 0.489 4.825 4.340 -0.005 0.000 0.258 127 L C 0.126 176.838 176.870 -0.262 0.000 0.995 127 L CA -0.715 54.032 54.840 -0.155 0.000 0.821 127 L CB 1.428 43.401 42.059 -0.142 0.000 1.383 127 L HN 0.105 nan 8.230 nan 0.000 0.410 128 I N 3.538 123.943 120.570 -0.275 0.000 2.662 128 I HA 0.030 4.197 4.170 -0.005 0.000 0.285 128 I C -1.743 174.097 176.117 -0.462 0.000 1.161 128 I CA -1.128 59.946 61.300 -0.377 0.000 1.415 128 I CB 0.318 38.206 38.000 -0.188 0.000 1.385 128 I HN 0.283 nan 8.210 nan 0.000 0.552 129 P HA 0.003 nan 4.420 nan 0.000 0.268 129 P C 0.417 177.516 177.300 -0.334 0.000 1.204 129 P CA 0.018 62.735 63.100 -0.638 0.000 0.768 129 P CB 1.004 32.093 31.700 -1.020 0.000 0.842 130 A N 4.029 126.735 122.820 -0.191 0.000 1.917 130 A HA -0.246 4.071 4.320 -0.005 0.000 0.219 130 A C 1.914 179.488 177.584 -0.017 0.000 1.182 130 A CA 1.525 53.511 52.037 -0.086 0.000 0.633 130 A CB -0.874 18.084 19.000 -0.070 0.000 0.819 130 A HN 0.530 nan 8.150 nan 0.000 0.448 131 E N -0.443 119.750 120.200 -0.011 0.000 2.048 131 E HA -0.265 4.081 4.350 -0.005 0.000 0.202 131 E C 1.755 178.489 176.600 0.223 0.000 1.021 131 E CA 1.557 58.014 56.400 0.095 0.000 0.825 131 E CB -0.730 29.045 29.700 0.126 0.000 0.756 131 E HN 0.847 nan 8.360 nan 0.000 0.454 132 W N 1.131 122.410 121.300 -0.035 0.000 2.302 132 W HA -0.148 4.509 4.660 -0.004 0.000 0.320 132 W C 2.504 179.004 176.519 -0.031 0.000 1.241 132 W CA 0.662 57.988 57.345 -0.030 0.000 1.264 132 W CB -1.331 28.108 29.460 -0.034 0.000 1.154 132 W HN 0.071 nan 8.180 nan 0.000 0.483 133 I N 0.117 120.810 120.570 0.204 0.000 2.208 133 I HA -0.300 3.867 4.170 -0.005 0.000 0.245 133 I C 1.984 178.139 176.117 0.063 0.000 1.097 133 I CA 1.602 62.958 61.300 0.093 0.000 1.363 133 I CB -0.816 37.203 38.000 0.031 0.000 1.051 133 I HN -0.052 nan 8.210 nan 0.000 0.413 134 K N 0.924 121.361 120.400 0.062 0.000 2.525 134 K HA 0.045 4.362 4.320 -0.005 0.000 0.192 134 K C 0.214 176.839 176.600 0.042 0.000 1.029 134 K CA 0.173 56.484 56.287 0.041 0.000 1.029 134 K CB -0.091 32.428 32.500 0.031 0.000 0.814 134 K HN 0.413 nan 8.250 nan 0.000 0.503 135 E N 2.486 122.719 120.200 0.056 0.000 2.373 135 E HA 0.041 4.388 4.350 -0.005 0.000 0.267 135 E C -2.304 174.307 176.600 0.017 0.000 1.032 135 E CA -1.973 54.448 56.400 0.035 0.000 0.889 135 E CB 0.448 30.163 29.700 0.026 0.000 0.984 135 E HN 0.030 nan 8.360 nan 0.000 0.425 136 P HA -0.095 nan 4.420 nan 0.000 0.262 136 P C -0.451 176.851 177.300 0.005 0.000 1.199 136 P CA 0.340 63.445 63.100 0.008 0.000 0.763 136 P CB 0.459 32.163 31.700 0.007 0.000 0.790 137 K N 4.259 124.663 120.400 0.007 0.000 2.559 137 K HA -0.040 4.277 4.320 -0.005 0.000 0.279 137 K C 0.263 176.870 176.600 0.011 0.000 0.967 137 K CA 0.374 56.666 56.287 0.008 0.000 1.000 137 K CB 0.248 32.755 32.500 0.012 0.000 0.890 137 K HN 0.552 nan 8.250 nan 0.000 0.501 138 K N 2.391 122.800 120.400 0.014 0.000 2.525 138 K HA 0.250 4.566 4.320 -0.005 0.000 0.254 138 K C -1.087 175.536 176.600 0.039 0.000 0.934 138 K CA -1.075 55.225 56.287 0.022 0.000 0.802 138 K CB 1.525 34.034 32.500 0.014 0.000 1.295 138 K HN 0.302 nan 8.250 nan 0.000 0.433 139 E N 1.634 121.864 120.200 0.051 0.000 2.442 139 E HA 0.064 4.411 4.350 -0.005 0.000 0.262 139 E C -0.493 176.152 176.600 0.076 0.000 1.004 139 E CA -0.096 56.352 56.400 0.081 0.000 0.928 139 E CB 1.251 30.996 29.700 0.076 0.000 0.937 139 E HN 0.398 nan 8.360 nan 0.000 0.446 140 V N 5.737 125.718 119.914 0.112 0.000 2.378 140 V HA 0.189 4.306 4.120 -0.005 0.000 0.288 140 V C -2.031 174.013 176.094 -0.084 0.000 1.016 140 V CA -1.616 60.653 62.300 -0.050 0.000 0.840 140 V CB 1.756 33.401 31.823 -0.297 0.000 0.994 140 V HN 0.519 nan 8.190 nan 0.000 0.431 141 P HA 0.108 nan 4.420 nan 0.000 0.252 141 P C 0.619 177.884 177.300 -0.058 0.000 1.694 141 P CA 0.059 63.160 63.100 0.001 0.000 1.163 141 P CB -0.031 31.678 31.700 0.014 0.000 1.934 142 F N 1.547 121.539 119.950 0.070 0.000 2.171 142 F HA -0.172 4.352 4.527 -0.005 0.000 0.300 142 F C 2.013 177.842 175.800 0.048 0.000 1.090 142 F CA 1.517 59.557 58.000 0.066 0.000 1.293 142 F CB -0.724 38.309 39.000 0.054 0.000 1.013 142 F HN 0.181 nan 8.300 nan 0.000 0.486 143 D N 0.029 120.554 120.400 0.208 0.000 2.182 143 D HA -0.159 4.478 4.640 -0.005 0.000 0.201 143 D C 2.090 178.440 176.300 0.085 0.000 0.986 143 D CA 0.847 54.924 54.000 0.127 0.000 0.847 143 D CB -0.407 40.455 40.800 0.102 0.000 0.942 143 D HN 0.277 nan 8.370 nan 0.000 0.467 144 R N 0.124 120.664 120.500 0.066 0.000 2.193 144 R HA 0.142 4.479 4.340 -0.005 0.000 0.213 144 R C 1.240 177.556 176.300 0.027 0.000 1.055 144 R CA 0.075 56.206 56.100 0.052 0.000 0.995 144 R CB -0.134 30.200 30.300 0.058 0.000 0.893 144 R HN 0.270 nan 8.270 nan 0.000 0.459 145 L N 0.674 121.901 121.223 0.007 0.000 2.448 145 L HA 0.297 4.634 4.340 -0.005 0.000 0.258 145 L C 0.109 177.000 176.870 0.035 0.000 1.104 145 L CA -0.526 54.304 54.840 -0.016 0.000 0.800 145 L CB 0.685 42.715 42.059 -0.049 0.000 1.241 145 L HN -0.220 nan 8.230 nan 0.000 0.472 146 K N 1.366 121.781 120.400 0.024 0.000 2.545 146 K HA 0.337 4.654 4.320 -0.005 0.000 0.252 146 K C -1.039 175.588 176.600 0.045 0.000 0.948 146 K CA -0.764 55.547 56.287 0.039 0.000 0.827 146 K CB 2.069 34.585 32.500 0.027 0.000 1.128 146 K HN 0.496 nan 8.250 nan 0.000 0.429 147 R N 2.144 122.683 120.500 0.065 0.000 2.637 147 R HA 0.202 4.539 4.340 -0.005 0.000 0.269 147 R C -0.151 176.171 176.300 0.038 0.000 1.089 147 R CA -0.567 55.572 56.100 0.065 0.000 1.177 147 R CB 0.606 30.952 30.300 0.078 0.000 1.091 147 R HN 0.535 nan 8.270 nan 0.000 0.540 148 K N 0.000 120.417 120.400 0.029 0.000 2.780 148 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 148 K CA 0.000 56.296 56.287 0.015 0.000 0.838 148 K CB 0.000 32.502 32.500 0.003 0.000 1.064 148 K HN 0.000 nan 8.250 nan 0.000 0.543