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 1z9c_1_C DATA FIRST_RESID 7 DATA SEQUENCE HMKLENQLSF LLYASSREMT KQYKPLLDKL NITYPQYLAL LLLWEHETLT DATA SEQUENCE VKKMGEQLYL DSGTLTPMLK RMEQQGLITR KRSEEDERSV LISLTEDGAL DATA SEQUENCE LKEKAVDIPG TILGLSKQSG EDLKQLKSAL YTLLETLH 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 7 H HA 0.000 nan 4.556 nan 0.000 0.296 7 H C 0.000 175.323 175.328 -0.008 0.000 0.993 7 H CA 0.000 56.047 56.048 -0.002 0.000 1.023 7 H CB 0.000 29.762 29.762 0.001 0.000 1.292 8 M N 1.000 120.659 119.600 0.099 0.000 2.346 8 M HA 0.152 4.632 4.480 0.001 0.000 0.280 8 M C 0.870 177.171 176.300 0.001 0.000 1.075 8 M CA 0.181 55.502 55.300 0.035 0.000 0.989 8 M CB 0.358 32.967 32.600 0.015 0.000 1.447 8 M HN 0.210 nan 8.290 nan 0.000 0.511 9 K N 1.369 121.775 120.400 0.010 0.000 2.276 9 K HA 0.310 4.631 4.320 0.001 0.000 0.283 9 K C 0.848 177.411 176.600 -0.062 0.000 1.044 9 K CA -0.277 55.995 56.287 -0.025 0.000 0.944 9 K CB 0.372 32.871 32.500 -0.002 0.000 1.012 9 K HN 0.223 nan 8.250 nan 0.000 0.472 10 L N 2.063 123.198 121.223 -0.146 0.000 1.957 10 L HA -0.236 4.105 4.340 0.001 0.000 0.228 10 L C 2.363 179.079 176.870 -0.256 0.000 1.086 10 L CA 2.888 57.544 54.840 -0.308 0.000 0.796 10 L CB -0.349 41.390 42.059 -0.532 0.000 0.900 10 L HN 0.913 nan 8.230 nan 0.000 0.439 11 E N -0.210 119.870 120.200 -0.200 0.000 2.504 11 E HA -0.252 4.099 4.350 0.001 0.000 0.206 11 E C 0.922 177.629 176.600 0.178 0.000 1.109 11 E CA 1.559 58.043 56.400 0.140 0.000 0.906 11 E CB -1.344 28.435 29.700 0.131 0.000 0.843 11 E HN 0.829 nan 8.360 nan 0.000 0.584 12 N N 0.212 118.968 118.700 0.094 0.000 2.184 12 N HA 0.010 4.750 4.740 0.001 0.000 0.206 12 N C -0.172 175.375 175.510 0.063 0.000 1.151 12 N CA -0.255 52.835 53.050 0.065 0.000 0.878 12 N CB 0.404 38.905 38.487 0.024 0.000 1.014 12 N HN 0.034 nan 8.380 nan 0.000 0.512 13 Q N 1.642 121.512 119.800 0.116 0.000 2.286 13 Q HA 0.109 4.450 4.340 0.001 0.000 0.257 13 Q C 1.168 177.243 176.000 0.125 0.000 0.941 13 Q CA -0.118 55.748 55.803 0.104 0.000 0.912 13 Q CB 2.314 31.121 28.738 0.116 0.000 1.192 13 Q HN 0.274 nan 8.270 nan 0.000 0.410 14 L N 2.640 123.899 121.223 0.059 0.000 1.971 14 L HA -0.332 4.008 4.340 0.001 0.000 0.215 14 L C 2.052 178.949 176.870 0.046 0.000 1.072 14 L CA 2.492 57.356 54.840 0.039 0.000 0.758 14 L CB -0.396 41.672 42.059 0.015 0.000 0.889 14 L HN 0.794 nan 8.230 nan 0.000 0.433 15 S N -0.532 115.199 115.700 0.053 0.000 2.387 15 S HA -0.328 4.142 4.470 0.001 0.000 0.230 15 S C 1.942 176.595 174.600 0.087 0.000 1.035 15 S CA 1.698 59.929 58.200 0.052 0.000 1.014 15 S CB -1.333 61.888 63.200 0.035 0.000 0.836 15 S HN 0.590 nan 8.310 nan 0.000 0.466 16 F N 2.252 122.216 119.950 0.024 0.000 2.216 16 F HA 0.084 4.611 4.527 0.001 0.000 0.300 16 F C 1.866 177.741 175.800 0.124 0.000 1.085 16 F CA 1.022 59.066 58.000 0.074 0.000 1.326 16 F CB -0.182 38.840 39.000 0.037 0.000 1.027 16 F HN 0.139 nan 8.300 nan 0.000 0.497 17 L N -0.141 120.956 121.223 -0.210 0.000 2.072 17 L HA -0.196 4.145 4.340 0.001 0.000 0.205 17 L C 2.388 179.123 176.870 -0.226 0.000 1.079 17 L CA 0.981 55.655 54.840 -0.277 0.000 0.752 17 L CB -0.739 41.275 42.059 -0.074 0.000 0.906 17 L HN 0.236 nan 8.230 nan 0.000 0.436 18 L N -1.279 119.880 121.223 -0.107 0.000 1.976 18 L HA -0.278 4.063 4.340 0.001 0.000 0.209 18 L C 2.660 179.492 176.870 -0.065 0.000 1.071 18 L CA 1.614 56.415 54.840 -0.065 0.000 0.746 18 L CB -0.894 41.156 42.059 -0.015 0.000 0.890 18 L HN 0.156 nan 8.230 nan 0.000 0.432 19 Y N 0.830 121.023 120.300 -0.178 0.000 2.114 19 Y HA -0.378 4.173 4.550 0.001 0.000 0.282 19 Y C 2.444 178.209 175.900 -0.224 0.000 1.165 19 Y CA 1.818 59.826 58.100 -0.154 0.000 1.148 19 Y CB -0.160 38.252 38.460 -0.080 0.000 0.972 19 Y HN 0.135 nan 8.280 nan 0.000 0.504 20 A N -1.089 121.505 122.820 -0.378 0.000 1.929 20 A HA -0.124 4.197 4.320 0.001 0.000 0.216 20 A C 2.421 179.817 177.584 -0.312 0.000 1.176 20 A CA 1.499 53.261 52.037 -0.458 0.000 0.628 20 A CB -1.310 17.296 19.000 -0.657 0.000 0.816 20 A HN 0.532 nan 8.150 nan 0.000 0.444 21 S N -0.416 115.129 115.700 -0.257 0.000 2.353 21 S HA -0.185 4.286 4.470 0.001 0.000 0.222 21 S C 2.376 176.876 174.600 -0.165 0.000 1.035 21 S CA 2.189 60.285 58.200 -0.174 0.000 1.025 21 S CB -0.580 62.541 63.200 -0.132 0.000 0.902 21 S HN 0.628 nan 8.310 nan 0.000 0.440 22 S N 0.880 116.479 115.700 -0.168 0.000 2.359 22 S HA -0.149 4.321 4.470 0.001 0.000 0.222 22 S C 2.078 176.539 174.600 -0.232 0.000 1.038 22 S CA 1.653 59.748 58.200 -0.175 0.000 1.051 22 S CB -0.501 62.617 63.200 -0.136 0.000 0.944 22 S HN 0.648 nan 8.310 nan 0.000 0.433 23 R N 0.501 120.845 120.500 -0.260 0.000 2.105 23 R HA -0.024 4.317 4.340 0.001 0.000 0.239 23 R C 2.438 178.614 176.300 -0.207 0.000 1.135 23 R CA 1.493 57.438 56.100 -0.258 0.000 0.967 23 R CB -0.229 29.878 30.300 -0.322 0.000 0.861 23 R HN 0.432 nan 8.270 nan 0.000 0.442 24 E N 0.428 120.518 120.200 -0.184 0.000 2.106 24 E HA -0.187 4.163 4.350 0.001 0.000 0.192 24 E C 1.835 178.366 176.600 -0.116 0.000 0.984 24 E CA 1.014 57.335 56.400 -0.132 0.000 0.806 24 E CB -0.169 29.463 29.700 -0.112 0.000 0.750 24 E HN 0.184 nan 8.360 nan 0.000 0.458 25 M N 0.755 120.278 119.600 -0.129 0.000 2.065 25 M HA -0.151 4.329 4.480 0.001 0.000 0.259 25 M C 2.135 178.376 176.300 -0.099 0.000 1.069 25 M CA 1.705 56.952 55.300 -0.088 0.000 1.110 25 M CB -0.718 31.819 32.600 -0.106 0.000 1.328 25 M HN -0.036 nan 8.290 nan 0.000 0.405 26 T N 0.615 115.004 114.554 -0.276 0.000 2.737 26 T HA -0.190 4.161 4.350 0.001 0.000 0.269 26 T C 1.986 176.607 174.700 -0.131 0.000 1.040 26 T CA 2.339 64.221 62.100 -0.363 0.000 1.142 26 T CB -0.589 68.035 68.868 -0.406 0.000 0.861 26 T HN 0.638 nan 8.240 nan 0.000 0.456 27 K N 1.015 121.355 120.400 -0.100 0.000 2.288 27 K HA 0.018 4.339 4.320 0.001 0.000 0.201 27 K C 2.055 178.634 176.600 -0.035 0.000 1.048 27 K CA 0.854 57.107 56.287 -0.057 0.000 0.956 27 K CB -0.507 31.956 32.500 -0.062 0.000 0.746 27 K HN 0.306 nan 8.250 nan 0.000 0.461 28 Q N -1.563 118.219 119.800 -0.031 0.000 2.432 28 Q HA 0.080 4.421 4.340 0.001 0.000 0.205 28 Q C 1.019 176.976 176.000 -0.072 0.000 0.945 28 Q CA 0.784 56.556 55.803 -0.051 0.000 0.924 28 Q CB 0.045 28.744 28.738 -0.066 0.000 1.016 28 Q HN 0.802 nan 8.270 nan 0.000 0.503 29 Y N 0.148 120.364 120.300 -0.140 0.000 2.509 29 Y HA 0.064 4.614 4.550 0.001 0.000 0.270 29 Y C 2.173 178.018 175.900 -0.092 0.000 1.103 29 Y CA 0.276 58.296 58.100 -0.134 0.000 1.278 29 Y CB 0.470 38.832 38.460 -0.163 0.000 1.087 29 Y HN -0.123 nan 8.280 nan 0.000 0.542 30 K N 0.733 121.176 120.400 0.072 0.000 2.015 30 K HA -0.202 4.119 4.320 0.001 0.000 0.216 30 K C -0.825 175.787 176.600 0.021 0.000 1.052 30 K CA 2.158 58.469 56.287 0.039 0.000 0.937 30 K CB -1.571 30.935 32.500 0.010 0.000 0.719 30 K HN 0.219 nan 8.250 nan 0.000 0.446 31 P HA -0.137 nan 4.420 nan 0.000 0.213 31 P C 1.623 178.916 177.300 -0.011 0.000 1.170 31 P CA 1.355 64.448 63.100 -0.012 0.000 0.898 31 P CB -0.134 31.549 31.700 -0.028 0.000 0.787 32 L N -1.605 119.598 121.223 -0.034 0.000 2.042 32 L HA -0.187 4.153 4.340 0.001 0.000 0.210 32 L C 2.518 179.391 176.870 0.006 0.000 1.076 32 L CA 1.517 56.335 54.840 -0.038 0.000 0.749 32 L CB -1.211 40.783 42.059 -0.108 0.000 0.893 32 L HN -0.016 nan 8.230 nan 0.000 0.432 33 L N -0.704 120.537 121.223 0.029 0.000 2.156 33 L HA -0.145 4.196 4.340 0.001 0.000 0.208 33 L C 2.203 179.112 176.870 0.065 0.000 1.095 33 L CA 0.737 55.617 54.840 0.067 0.000 0.770 33 L CB -0.625 41.491 42.059 0.095 0.000 0.914 33 L HN 0.275 nan 8.230 nan 0.000 0.439 34 D N 0.974 121.402 120.400 0.046 0.000 2.228 34 D HA -0.207 4.434 4.640 0.001 0.000 0.203 34 D C 2.286 178.610 176.300 0.040 0.000 0.988 34 D CA 1.796 55.820 54.000 0.039 0.000 0.864 34 D CB 0.254 41.069 40.800 0.025 0.000 0.928 34 D HN 0.358 nan 8.370 nan 0.000 0.469 35 K N 0.811 121.234 120.400 0.039 0.000 2.057 35 K HA -0.030 4.290 4.320 0.001 0.000 0.206 35 K C 2.192 178.826 176.600 0.057 0.000 1.050 35 K CA 0.707 57.017 56.287 0.039 0.000 0.935 35 K CB -1.031 31.487 32.500 0.030 0.000 0.715 35 K HN 0.224 nan 8.250 nan 0.000 0.439 36 L N -0.012 121.260 121.223 0.082 0.000 2.599 36 L HA 0.093 4.433 4.340 0.001 0.000 0.230 36 L C 0.831 177.759 176.870 0.097 0.000 1.141 36 L CA 0.424 55.330 54.840 0.110 0.000 0.877 36 L CB -0.567 41.597 42.059 0.175 0.000 1.009 36 L HN 0.585 nan 8.230 nan 0.000 0.447 37 N N 0.954 119.699 118.700 0.074 0.000 2.741 37 N HA -0.219 4.522 4.740 0.001 0.000 0.251 37 N C -0.207 175.342 175.510 0.065 0.000 1.112 37 N CA 0.978 54.064 53.050 0.061 0.000 0.750 37 N CB -1.204 37.314 38.487 0.052 0.000 1.119 37 N HN 0.664 nan 8.380 nan 0.000 0.561 38 I N -4.188 116.432 120.570 0.083 0.000 3.067 38 I HA 0.708 4.879 4.170 0.001 0.000 0.312 38 I C 0.835 177.001 176.117 0.082 0.000 1.073 38 I CA -0.520 60.827 61.300 0.079 0.000 1.016 38 I CB 1.988 40.049 38.000 0.101 0.000 1.227 38 I HN 0.099 nan 8.210 nan 0.000 0.456 39 T N -0.789 113.806 114.554 0.068 0.000 2.897 39 T HA 0.258 4.608 4.350 0.001 0.000 0.278 39 T C 0.755 175.519 174.700 0.108 0.000 0.981 39 T CA -0.190 61.959 62.100 0.081 0.000 0.973 39 T CB 1.091 69.994 68.868 0.059 0.000 1.092 39 T HN 0.719 nan 8.240 nan 0.000 0.543 40 Y N 2.118 122.410 120.300 -0.012 0.000 2.097 40 Y HA 0.076 4.627 4.550 0.001 0.000 0.282 40 Y C -1.050 174.850 175.900 -0.001 0.000 1.152 40 Y CA 1.359 59.426 58.100 -0.055 0.000 1.136 40 Y CB -1.681 36.691 38.460 -0.148 0.000 0.975 40 Y HN 0.501 nan 8.280 nan 0.000 0.498 41 P HA -0.186 nan 4.420 nan 0.000 0.215 41 P C 1.361 178.536 177.300 -0.208 0.000 1.153 41 P CA 2.421 65.389 63.100 -0.219 0.000 0.853 41 P CB -0.123 31.537 31.700 -0.067 0.000 0.788 42 Q N -1.801 117.929 119.800 -0.116 0.000 2.096 42 Q HA -0.232 4.108 4.340 0.001 0.000 0.204 42 Q C 2.152 178.045 176.000 -0.178 0.000 0.982 42 Q CA 1.470 57.201 55.803 -0.120 0.000 0.850 42 Q CB -0.823 27.885 28.738 -0.051 0.000 0.901 42 Q HN 0.340 nan 8.270 nan 0.000 0.422 43 Y N 1.041 121.186 120.300 -0.259 0.000 2.274 43 Y HA -0.207 4.344 4.550 0.001 0.000 0.290 43 Y C 1.647 177.322 175.900 -0.375 0.000 1.145 43 Y CA 1.171 59.108 58.100 -0.270 0.000 1.203 43 Y CB 0.023 38.400 38.460 -0.138 0.000 0.984 43 Y HN 0.017 nan 8.280 nan 0.000 0.533 44 L N -0.420 120.532 121.223 -0.452 0.000 2.072 44 L HA -0.103 4.238 4.340 0.001 0.000 0.205 44 L C 2.848 179.463 176.870 -0.425 0.000 1.079 44 L CA 0.911 55.461 54.840 -0.482 0.000 0.752 44 L CB -1.019 40.791 42.059 -0.415 0.000 0.906 44 L HN 0.296 nan 8.230 nan 0.000 0.436 45 A N 0.070 122.674 122.820 -0.361 0.000 1.940 45 A HA -0.196 4.125 4.320 0.001 0.000 0.219 45 A C 2.179 179.502 177.584 -0.434 0.000 1.176 45 A CA 1.513 53.360 52.037 -0.315 0.000 0.631 45 A CB -0.537 18.317 19.000 -0.242 0.000 0.814 45 A HN 0.246 nan 8.150 nan 0.000 0.446 46 L N -0.250 120.588 121.223 -0.641 0.000 2.027 46 L HA -0.076 4.264 4.340 0.001 0.000 0.206 46 L C 2.409 178.615 176.870 -1.107 0.000 1.074 46 L CA 1.423 55.607 54.840 -1.093 0.000 0.745 46 L CB -0.943 40.174 42.059 -1.569 0.000 0.898 46 L HN 0.392 nan 8.230 nan 0.000 0.433 47 L N -1.442 119.269 121.223 -0.855 0.000 2.351 47 L HA -0.259 4.081 4.340 0.001 0.000 0.220 47 L C 2.298 179.052 176.870 -0.193 0.000 1.127 47 L CA 0.910 55.523 54.840 -0.378 0.000 0.786 47 L CB -0.481 41.349 42.059 -0.382 0.000 0.914 47 L HN 0.313 nan 8.230 nan 0.000 0.443 48 L N -1.575 119.493 121.223 -0.258 0.000 2.145 48 L HA -0.108 4.233 4.340 0.001 0.000 0.201 48 L C 2.349 179.168 176.870 -0.085 0.000 1.075 48 L CA 0.226 54.983 54.840 -0.138 0.000 0.773 48 L CB -0.245 41.720 42.059 -0.157 0.000 0.936 48 L HN 0.161 nan 8.230 nan 0.000 0.451 49 L N -0.691 120.425 121.223 -0.178 0.000 2.046 49 L HA -0.210 4.131 4.340 0.001 0.000 0.208 49 L C 2.353 179.256 176.870 0.056 0.000 1.077 49 L CA 1.759 56.544 54.840 -0.093 0.000 0.747 49 L CB -1.414 40.532 42.059 -0.189 0.000 0.896 49 L HN 0.403 nan 8.230 nan 0.000 0.432 50 W N 0.360 121.639 121.300 -0.036 0.000 2.468 50 W HA -0.118 4.542 4.660 0.001 0.000 0.262 50 W C 2.503 179.008 176.519 -0.023 0.000 1.241 50 W CA 1.522 58.847 57.345 -0.033 0.000 1.232 50 W CB -1.092 28.337 29.460 -0.051 0.000 1.124 50 W HN 0.407 nan 8.180 nan 0.000 0.597 51 E N -0.979 119.336 120.200 0.191 0.000 2.415 51 E HA -0.029 4.322 4.350 0.001 0.000 0.197 51 E C 0.350 177.018 176.600 0.114 0.000 1.007 51 E CA 0.687 57.160 56.400 0.122 0.000 0.890 51 E CB -0.214 29.543 29.700 0.095 0.000 0.891 51 E HN 0.197 nan 8.360 nan 0.000 0.496 52 H N -1.381 117.709 119.070 0.032 0.000 3.221 52 H HA 0.426 4.982 4.556 0.001 0.000 0.324 52 H C 1.129 176.463 175.328 0.009 0.000 1.212 52 H CA 0.680 56.736 56.048 0.013 0.000 1.624 52 H CB 0.752 30.510 29.762 -0.007 0.000 1.899 52 H HN 0.252 nan 8.280 nan 0.000 0.538 53 E N 2.578 122.865 120.200 0.146 0.000 2.279 53 E HA -0.134 4.217 4.350 0.001 0.000 0.205 53 E C 0.217 176.904 176.600 0.145 0.000 1.028 53 E CA 1.984 58.461 56.400 0.128 0.000 0.830 53 E CB -0.051 29.689 29.700 0.067 0.000 0.736 53 E HN 0.477 nan 8.360 nan 0.000 0.478 54 T N -0.602 114.111 114.554 0.265 0.000 2.928 54 T HA 0.656 5.007 4.350 0.001 0.000 0.296 54 T C -0.692 173.986 174.700 -0.036 0.000 1.000 54 T CA -0.441 61.724 62.100 0.109 0.000 0.989 54 T CB 1.007 69.932 68.868 0.094 0.000 1.005 54 T HN 0.304 nan 8.240 nan 0.000 0.442 55 L N 2.176 123.347 121.223 -0.086 0.000 2.376 55 L HA 0.689 5.030 4.340 0.001 0.000 0.258 55 L C 0.523 177.329 176.870 -0.107 0.000 1.013 55 L CA -1.252 53.493 54.840 -0.159 0.000 0.822 55 L CB 2.582 44.544 42.059 -0.163 0.000 1.388 55 L HN 0.679 nan 8.230 nan 0.000 0.413 56 T N -2.308 112.180 114.554 -0.110 0.000 2.918 56 T HA 0.312 4.663 4.350 0.001 0.000 0.283 56 T C 1.091 175.744 174.700 -0.079 0.000 1.001 56 T CA -0.790 61.263 62.100 -0.079 0.000 1.041 56 T CB 1.703 70.528 68.868 -0.071 0.000 1.028 56 T HN 0.250 nan 8.240 nan 0.000 0.511 57 V N 1.862 121.738 119.914 -0.063 0.000 2.469 57 V HA -0.102 4.019 4.120 0.001 0.000 0.251 57 V C 3.224 179.280 176.094 -0.064 0.000 1.064 57 V CA 2.427 64.690 62.300 -0.061 0.000 1.066 57 V CB -1.917 29.878 31.823 -0.046 0.000 0.667 57 V HN 1.112 nan 8.190 nan 0.000 0.461 58 K N 0.775 121.139 120.400 -0.060 0.000 1.973 58 K HA -0.241 4.080 4.320 0.001 0.000 0.212 58 K C 2.462 179.015 176.600 -0.079 0.000 1.047 58 K CA 2.566 58.817 56.287 -0.059 0.000 0.937 58 K CB -1.361 31.108 32.500 -0.050 0.000 0.721 58 K HN 0.548 nan 8.250 nan 0.000 0.440 59 K N 0.879 121.224 120.400 -0.091 0.000 2.044 59 K HA -0.067 4.254 4.320 0.001 0.000 0.210 59 K C 2.510 179.035 176.600 -0.125 0.000 1.049 59 K CA 2.146 58.365 56.287 -0.112 0.000 0.927 59 K CB -0.850 31.571 32.500 -0.133 0.000 0.713 59 K HN 0.594 nan 8.250 nan 0.000 0.443 60 M N -0.122 119.407 119.600 -0.119 0.000 2.080 60 M HA -0.083 4.397 4.480 0.001 0.000 0.260 60 M C 2.703 178.929 176.300 -0.123 0.000 1.068 60 M CA 1.836 57.062 55.300 -0.123 0.000 1.109 60 M CB -0.573 31.959 32.600 -0.113 0.000 1.342 60 M HN 0.554 nan 8.290 nan 0.000 0.405 61 G N 0.048 108.787 108.800 -0.102 0.000 2.421 61 G HA2 -0.250 3.711 3.960 0.001 0.000 0.216 61 G HA3 -0.250 3.711 3.960 0.001 0.000 0.216 61 G C 1.504 176.322 174.900 -0.138 0.000 1.171 61 G CA 1.468 46.513 45.100 -0.092 0.000 0.775 61 G HN 0.559 nan 8.290 nan 0.000 0.543 62 E N 0.609 120.717 120.200 -0.153 0.000 2.130 62 E HA -0.210 4.141 4.350 0.001 0.000 0.196 62 E C 2.241 178.594 176.600 -0.411 0.000 0.998 62 E CA 1.805 58.072 56.400 -0.221 0.000 0.806 62 E CB -0.670 28.937 29.700 -0.155 0.000 0.738 62 E HN 0.703 nan 8.360 nan 0.000 0.459 63 Q N -1.270 118.333 119.800 -0.328 0.000 2.356 63 Q HA 0.331 4.672 4.340 0.001 0.000 0.205 63 Q C 1.997 177.813 176.000 -0.308 0.000 0.901 63 Q CA 0.257 55.837 55.803 -0.371 0.000 0.938 63 Q CB 0.664 29.279 28.738 -0.204 0.000 1.081 63 Q HN 0.482 nan 8.270 nan 0.000 0.517 64 L N -1.090 120.006 121.223 -0.211 0.000 2.616 64 L HA 0.153 4.494 4.340 0.001 0.000 0.229 64 L C -0.337 176.603 176.870 0.117 0.000 1.110 64 L CA -0.085 54.732 54.840 -0.039 0.000 0.884 64 L CB 0.199 42.218 42.059 -0.066 0.000 1.115 64 L HN 0.174 nan 8.230 nan 0.000 0.481 65 Y N -0.654 119.607 120.300 -0.064 0.000 3.689 65 Y HA -0.253 4.298 4.550 0.001 0.000 0.221 65 Y C 0.210 176.099 175.900 -0.017 0.000 1.247 65 Y CA 0.069 58.142 58.100 -0.044 0.000 1.671 65 Y CB -2.138 36.294 38.460 -0.045 0.000 1.521 65 Y HN 0.132 nan 8.280 nan 0.000 0.632 66 L N 0.154 121.410 121.223 0.056 0.000 2.211 66 L HA 0.693 5.033 4.340 0.001 0.000 0.259 66 L C 0.095 176.974 176.870 0.015 0.000 1.031 66 L CA -1.007 53.856 54.840 0.038 0.000 0.877 66 L CB 1.568 43.632 42.059 0.009 0.000 1.457 66 L HN 0.176 nan 8.230 nan 0.000 0.466 67 D N -2.056 118.351 120.400 0.011 0.000 2.636 67 D HA 0.135 4.775 4.640 0.001 0.000 0.275 67 D C 0.397 176.694 176.300 -0.006 0.000 1.130 67 D CA -0.016 53.986 54.000 0.003 0.000 1.031 67 D CB 1.423 42.232 40.800 0.015 0.000 1.451 67 D HN 0.435 nan 8.370 nan 0.000 0.505 68 S N -0.707 114.988 115.700 -0.008 0.000 2.419 68 S HA -0.072 4.399 4.470 0.001 0.000 0.233 68 S C 2.099 176.695 174.600 -0.006 0.000 1.016 68 S CA 1.460 59.653 58.200 -0.012 0.000 0.974 68 S CB -1.221 61.972 63.200 -0.011 0.000 0.786 68 S HN 0.722 nan 8.310 nan 0.000 0.492 69 G N 0.901 109.701 108.800 -0.000 0.000 2.507 69 G HA2 -0.174 3.786 3.960 0.001 0.000 0.221 69 G HA3 -0.174 3.786 3.960 0.001 0.000 0.221 69 G C 1.408 176.310 174.900 0.003 0.000 1.119 69 G CA 1.563 46.665 45.100 0.003 0.000 0.751 69 G HN 0.594 nan 8.290 nan 0.000 0.574 70 T N 0.039 114.594 114.554 0.001 0.000 3.046 70 T HA 0.218 4.569 4.350 0.001 0.000 0.242 70 T C 2.400 177.093 174.700 -0.012 0.000 1.018 70 T CA -0.098 62.001 62.100 -0.001 0.000 1.131 70 T CB 0.036 68.907 68.868 0.004 0.000 0.904 70 T HN 0.102 nan 8.240 nan 0.000 0.459 71 L N 1.049 122.261 121.223 -0.018 0.000 2.046 71 L HA -0.103 4.238 4.340 0.001 0.000 0.208 71 L C 2.840 179.693 176.870 -0.028 0.000 1.077 71 L CA 1.196 56.018 54.840 -0.030 0.000 0.747 71 L CB -1.012 41.024 42.059 -0.037 0.000 0.896 71 L HN 0.282 nan 8.230 nan 0.000 0.432 72 T N 0.056 114.598 114.554 -0.021 0.000 2.665 72 T HA -0.122 4.229 4.350 0.001 0.000 0.268 72 T C -0.523 174.167 174.700 -0.016 0.000 1.035 72 T CA 1.706 63.795 62.100 -0.018 0.000 1.151 72 T CB -0.911 67.949 68.868 -0.013 0.000 0.862 72 T HN 0.258 nan 8.240 nan 0.000 0.438 73 P HA 0.080 nan 4.420 nan 0.000 0.217 73 P C 1.736 179.028 177.300 -0.014 0.000 1.154 73 P CA 0.734 63.828 63.100 -0.010 0.000 0.841 73 P CB -0.126 31.571 31.700 -0.005 0.000 0.788 74 M N -0.905 118.683 119.600 -0.019 0.000 2.117 74 M HA -0.134 4.347 4.480 0.001 0.000 0.262 74 M C 1.794 178.074 176.300 -0.033 0.000 1.065 74 M CA 1.828 57.112 55.300 -0.026 0.000 1.114 74 M CB -0.621 31.959 32.600 -0.035 0.000 1.361 74 M HN -0.137 nan 8.290 nan 0.000 0.408 75 L N -0.032 121.168 121.223 -0.037 0.000 2.046 75 L HA -0.241 4.100 4.340 0.001 0.000 0.208 75 L C 2.463 179.316 176.870 -0.029 0.000 1.077 75 L CA 1.396 56.212 54.840 -0.041 0.000 0.747 75 L CB -0.689 41.344 42.059 -0.042 0.000 0.896 75 L HN 0.298 nan 8.230 nan 0.000 0.432 76 K N -0.026 120.361 120.400 -0.021 0.000 2.009 76 K HA -0.188 4.133 4.320 0.001 0.000 0.210 76 K C 2.250 178.843 176.600 -0.011 0.000 1.049 76 K CA 1.455 57.733 56.287 -0.014 0.000 0.929 76 K CB -0.160 32.334 32.500 -0.010 0.000 0.714 76 K HN 0.221 nan 8.250 nan 0.000 0.440 77 R N 0.289 120.783 120.500 -0.011 0.000 2.127 77 R HA -0.062 4.278 4.340 0.001 0.000 0.238 77 R C 2.269 178.564 176.300 -0.008 0.000 1.134 77 R CA 1.384 57.480 56.100 -0.006 0.000 0.975 77 R CB -0.153 30.144 30.300 -0.005 0.000 0.865 77 R HN 0.246 nan 8.270 nan 0.000 0.447 78 M N -0.295 119.294 119.600 -0.017 0.000 2.319 78 M HA -0.127 4.354 4.480 0.001 0.000 0.265 78 M C 2.170 178.462 176.300 -0.013 0.000 1.068 78 M CA 1.308 56.596 55.300 -0.021 0.000 1.118 78 M CB -0.040 32.534 32.600 -0.043 0.000 1.395 78 M HN 0.176 nan 8.290 nan 0.000 0.435 79 E N 0.547 120.739 120.200 -0.012 0.000 2.086 79 E HA -0.161 4.189 4.350 0.001 0.000 0.190 79 E C 1.750 178.350 176.600 0.000 0.000 0.975 79 E CA 0.777 57.173 56.400 -0.006 0.000 0.813 79 E CB 0.110 29.805 29.700 -0.009 0.000 0.768 79 E HN 0.548 nan 8.360 nan 0.000 0.457 80 Q N 0.034 119.834 119.800 -0.000 0.000 2.364 80 Q HA -0.149 4.192 4.340 0.001 0.000 0.209 80 Q C 1.718 177.722 176.000 0.007 0.000 0.977 80 Q CA 0.933 56.738 55.803 0.003 0.000 0.885 80 Q CB 0.064 28.804 28.738 0.002 0.000 0.941 80 Q HN 0.290 nan 8.270 nan 0.000 0.464 81 Q N -0.931 118.874 119.800 0.008 0.000 2.319 81 Q HA 0.088 4.428 4.340 0.001 0.000 0.202 81 Q C 0.445 176.456 176.000 0.018 0.000 0.896 81 Q CA 0.331 56.142 55.803 0.014 0.000 0.942 81 Q CB 0.646 29.393 28.738 0.015 0.000 1.083 81 Q HN 0.467 nan 8.270 nan 0.000 0.510 82 G N 1.002 109.811 108.800 0.014 0.000 2.179 82 G HA2 -0.266 3.695 3.960 0.001 0.000 0.257 82 G HA3 -0.266 3.695 3.960 0.001 0.000 0.257 82 G C 0.440 175.355 174.900 0.025 0.000 1.010 82 G CA 0.577 45.688 45.100 0.018 0.000 0.736 82 G HN 0.412 nan 8.290 nan 0.000 0.513 83 L N -0.824 120.412 121.223 0.021 0.000 2.375 83 L HA 0.417 4.758 4.340 0.001 0.000 0.215 83 L C 1.532 178.410 176.870 0.014 0.000 1.108 83 L CA 1.094 55.950 54.840 0.028 0.000 0.830 83 L CB -0.144 41.923 42.059 0.014 0.000 0.959 83 L HN 0.628 nan 8.230 nan 0.000 0.457 84 I N -6.226 114.344 120.570 -0.000 0.000 3.279 84 I HA 0.584 4.755 4.170 0.001 0.000 0.315 84 I C -0.575 175.540 176.117 -0.004 0.000 1.225 84 I CA -0.611 60.685 61.300 -0.007 0.000 0.947 84 I CB 2.328 40.310 38.000 -0.031 0.000 1.293 84 I HN -0.399 nan 8.210 nan 0.000 0.468 85 T N 0.865 115.416 114.554 -0.004 0.000 2.907 85 T HA 0.640 4.991 4.350 0.001 0.000 0.292 85 T C -1.085 173.609 174.700 -0.009 0.000 1.043 85 T CA -0.714 61.384 62.100 -0.003 0.000 1.003 85 T CB 1.330 70.200 68.868 0.003 0.000 1.084 85 T HN 0.710 nan 8.240 nan 0.000 0.483 86 R N 1.635 122.130 120.500 -0.009 0.000 2.621 86 R HA 0.795 5.135 4.340 0.001 0.000 0.292 86 R C -0.891 175.404 176.300 -0.009 0.000 0.969 86 R CA -1.100 54.992 56.100 -0.013 0.000 0.887 86 R CB 1.780 32.071 30.300 -0.015 0.000 1.180 86 R HN 0.669 nan 8.270 nan 0.000 0.450 87 K N 0.648 121.042 120.400 -0.011 0.000 2.543 87 K HA 0.649 4.970 4.320 0.001 0.000 0.255 87 K C -0.411 176.182 176.600 -0.010 0.000 0.934 87 K CA -0.529 55.754 56.287 -0.008 0.000 0.810 87 K CB 1.230 33.727 32.500 -0.005 0.000 1.315 87 K HN 0.796 nan 8.250 nan 0.000 0.433 88 R N 0.782 121.277 120.500 -0.009 0.000 2.570 88 R HA 0.526 4.867 4.340 0.001 0.000 0.277 88 R C 0.732 177.026 176.300 -0.010 0.000 1.039 88 R CA 0.551 56.645 56.100 -0.010 0.000 1.065 88 R CB 0.026 30.321 30.300 -0.008 0.000 0.964 88 R HN 1.495 nan 8.270 nan 0.000 0.428 89 S N 0.958 116.651 115.700 -0.012 0.000 2.549 89 S HA 0.348 4.819 4.470 0.001 0.000 0.286 89 S C 1.671 176.266 174.600 -0.008 0.000 1.314 89 S CA 0.475 58.668 58.200 -0.011 0.000 1.062 89 S CB 0.616 63.807 63.200 -0.014 0.000 0.865 89 S HN 0.959 nan 8.310 nan 0.000 0.498 90 E N 2.974 123.171 120.200 -0.005 0.000 2.170 90 E HA -0.020 4.330 4.350 0.001 0.000 0.191 90 E C 1.744 178.342 176.600 -0.004 0.000 0.981 90 E CA 1.151 57.549 56.400 -0.004 0.000 0.830 90 E CB -0.709 28.990 29.700 -0.002 0.000 0.775 90 E HN 0.933 nan 8.360 nan 0.000 0.470 91 E N -0.291 119.906 120.200 -0.005 0.000 2.150 91 E HA -0.136 4.215 4.350 0.001 0.000 0.193 91 E C -0.179 176.416 176.600 -0.007 0.000 0.985 91 E CA 1.180 57.577 56.400 -0.005 0.000 0.814 91 E CB 0.278 29.975 29.700 -0.006 0.000 0.752 91 E HN 0.346 nan 8.360 nan 0.000 0.466 92 D N -0.111 120.284 120.400 -0.009 0.000 2.375 92 D HA 0.030 4.671 4.640 0.001 0.000 0.241 92 D C -0.168 176.126 176.300 -0.010 0.000 1.361 92 D CA -0.242 53.752 54.000 -0.010 0.000 0.995 92 D CB 1.086 41.878 40.800 -0.012 0.000 1.312 92 D HN -0.080 nan 8.370 nan 0.000 0.576 93 E N 1.734 121.929 120.200 -0.008 0.000 2.501 93 E HA -0.106 4.245 4.350 0.001 0.000 0.203 93 E C 1.200 177.794 176.600 -0.009 0.000 1.072 93 E CA 0.514 56.909 56.400 -0.008 0.000 0.885 93 E CB 0.315 30.011 29.700 -0.006 0.000 0.813 93 E HN 0.484 nan 8.360 nan 0.000 0.556 94 R N 0.224 120.718 120.500 -0.010 0.000 2.140 94 R HA 0.019 4.360 4.340 0.001 0.000 0.213 94 R C 1.391 177.683 176.300 -0.014 0.000 1.059 94 R CA 0.551 56.645 56.100 -0.011 0.000 1.000 94 R CB 0.239 30.533 30.300 -0.011 0.000 0.910 94 R HN 0.026 nan 8.270 nan 0.000 0.455 95 S N -0.698 114.992 115.700 -0.016 0.000 2.722 95 S HA 0.582 5.052 4.470 0.001 0.000 0.292 95 S C -0.124 174.464 174.600 -0.021 0.000 1.135 95 S CA -0.893 57.294 58.200 -0.021 0.000 1.003 95 S CB 2.104 65.288 63.200 -0.026 0.000 1.067 95 S HN -0.141 nan 8.310 nan 0.000 0.546 96 V N 1.554 121.453 119.914 -0.025 0.000 2.680 96 V HA 0.470 4.590 4.120 0.001 0.000 0.309 96 V C -0.877 175.198 176.094 -0.031 0.000 1.052 96 V CA -0.938 61.348 62.300 -0.025 0.000 0.908 96 V CB 1.722 33.530 31.823 -0.024 0.000 1.001 96 V HN 0.783 nan 8.190 nan 0.000 0.431 97 L N 4.710 125.918 121.223 -0.026 0.000 2.289 97 L HA 0.558 4.898 4.340 0.001 0.000 0.285 97 L C -0.401 176.453 176.870 -0.028 0.000 1.049 97 L CA -0.246 54.577 54.840 -0.029 0.000 0.804 97 L CB 1.342 43.390 42.059 -0.018 0.000 1.195 97 L HN 0.472 nan 8.230 nan 0.000 0.428 98 I N 2.119 122.667 120.570 -0.037 0.000 2.354 98 I HA 0.355 4.526 4.170 0.001 0.000 0.292 98 I C 0.213 176.317 176.117 -0.023 0.000 0.989 98 I CA 0.376 61.654 61.300 -0.037 0.000 1.188 98 I CB 1.766 39.732 38.000 -0.057 0.000 1.342 98 I HN 0.497 nan 8.210 nan 0.000 0.457 99 S N 5.792 121.485 115.700 -0.011 0.000 2.536 99 S HA 0.609 5.080 4.470 0.001 0.000 0.287 99 S C -0.460 174.145 174.600 0.009 0.000 1.101 99 S CA -0.678 57.527 58.200 0.008 0.000 0.950 99 S CB 1.480 64.689 63.200 0.015 0.000 1.056 99 S HN 0.367 nan 8.310 nan 0.000 0.481 100 L N 2.250 123.489 121.223 0.027 0.000 2.461 100 L HA 0.260 4.601 4.340 0.001 0.000 0.272 100 L C 0.809 177.707 176.870 0.046 0.000 1.197 100 L CA 0.205 55.071 54.840 0.043 0.000 0.836 100 L CB 0.694 42.805 42.059 0.088 0.000 1.105 100 L HN 0.587 nan 8.230 nan 0.000 0.477 101 T N 1.033 115.618 114.554 0.051 0.000 2.862 101 T HA 0.114 4.465 4.350 0.001 0.000 0.276 101 T C 1.030 175.766 174.700 0.060 0.000 0.974 101 T CA -0.598 61.529 62.100 0.045 0.000 0.966 101 T CB 1.300 70.191 68.868 0.039 0.000 1.072 101 T HN 0.598 nan 8.240 nan 0.000 0.538 102 E N 0.322 120.550 120.200 0.047 0.000 2.107 102 E HA -0.129 4.222 4.350 0.001 0.000 0.191 102 E C 1.346 177.980 176.600 0.055 0.000 0.982 102 E CA 0.786 57.213 56.400 0.046 0.000 0.809 102 E CB 0.003 29.720 29.700 0.028 0.000 0.756 102 E HN 0.508 nan 8.360 nan 0.000 0.459 103 D N -0.036 120.396 120.400 0.052 0.000 2.190 103 D HA -0.126 4.515 4.640 0.001 0.000 0.200 103 D C 1.889 178.245 176.300 0.094 0.000 0.992 103 D CA 1.324 55.359 54.000 0.058 0.000 0.854 103 D CB -0.341 40.488 40.800 0.048 0.000 0.936 103 D HN 0.253 nan 8.370 nan 0.000 0.462 104 G N -0.158 108.709 108.800 0.111 0.000 2.403 104 G HA2 -0.073 3.887 3.960 0.001 0.000 0.216 104 G HA3 -0.073 3.887 3.960 0.001 0.000 0.216 104 G C 1.628 176.715 174.900 0.312 0.000 1.154 104 G CA 0.846 46.055 45.100 0.181 0.000 0.784 104 G HN 0.370 nan 8.290 nan 0.000 0.538 105 A N 0.499 123.444 122.820 0.210 0.000 1.897 105 A HA 0.167 4.488 4.320 0.001 0.000 0.215 105 A C 2.291 179.882 177.584 0.012 0.000 1.181 105 A CA 1.101 53.237 52.037 0.164 0.000 0.620 105 A CB -0.383 18.671 19.000 0.090 0.000 0.821 105 A HN 0.251 nan 8.150 nan 0.000 0.443 106 L N -0.725 120.513 121.223 0.024 0.000 2.081 106 L HA -0.175 4.166 4.340 0.001 0.000 0.212 106 L C 2.318 179.165 176.870 -0.038 0.000 1.080 106 L CA 1.496 56.324 54.840 -0.021 0.000 0.754 106 L CB -1.082 40.981 42.059 0.008 0.000 0.893 106 L HN 0.446 nan 8.230 nan 0.000 0.433 107 L N -0.277 120.980 121.223 0.057 0.000 2.261 107 L HA -0.224 4.117 4.340 0.001 0.000 0.216 107 L C 2.506 179.331 176.870 -0.075 0.000 1.114 107 L CA 1.586 56.495 54.840 0.115 0.000 0.777 107 L CB -0.656 41.594 42.059 0.319 0.000 0.910 107 L HN 0.304 nan 8.230 nan 0.000 0.440 108 K N -0.189 119.921 120.400 -0.484 0.000 2.057 108 K HA -0.209 4.112 4.320 0.001 0.000 0.207 108 K C 1.997 178.198 176.600 -0.666 0.000 1.049 108 K CA 1.716 57.208 56.287 -1.326 0.000 0.931 108 K CB -0.096 31.491 32.500 -1.521 0.000 0.714 108 K HN 0.484 nan 8.250 nan 0.000 0.440 109 E N 1.520 121.504 120.200 -0.358 0.000 2.268 109 E HA -0.163 4.187 4.350 0.001 0.000 0.195 109 E C 1.635 178.155 176.600 -0.134 0.000 0.995 109 E CA 1.434 57.708 56.400 -0.210 0.000 0.836 109 E CB -0.402 29.216 29.700 -0.137 0.000 0.763 109 E HN 0.471 nan 8.360 nan 0.000 0.491 110 K N -0.939 119.399 120.400 -0.104 0.000 2.305 110 K HA 0.278 4.599 4.320 0.001 0.000 0.199 110 K C 2.273 178.879 176.600 0.011 0.000 1.047 110 K CA 0.642 56.913 56.287 -0.026 0.000 0.976 110 K CB 0.366 32.877 32.500 0.017 0.000 0.765 110 K HN 0.332 nan 8.250 nan 0.000 0.474 111 A N 0.789 123.609 122.820 -0.001 0.000 2.147 111 A HA 0.011 4.332 4.320 0.001 0.000 0.211 111 A C 1.992 179.627 177.584 0.084 0.000 1.160 111 A CA 0.123 52.243 52.037 0.137 0.000 0.781 111 A CB -0.223 18.997 19.000 0.367 0.000 0.842 111 A HN 0.085 nan 8.150 nan 0.000 0.475 112 V N 1.961 121.852 119.914 -0.038 0.000 2.357 112 V HA -0.305 3.816 4.120 0.001 0.000 0.257 112 V C 1.611 177.714 176.094 0.015 0.000 1.082 112 V CA 2.898 65.178 62.300 -0.033 0.000 1.078 112 V CB -0.475 31.305 31.823 -0.072 0.000 0.663 112 V HN 0.844 nan 8.190 nan 0.000 0.455 113 D N -2.004 118.404 120.400 0.013 0.000 2.388 113 D HA 0.068 4.708 4.640 0.001 0.000 0.221 113 D C 1.569 177.870 176.300 0.003 0.000 1.133 113 D CA 0.055 54.059 54.000 0.006 0.000 0.831 113 D CB -0.374 40.420 40.800 -0.010 0.000 0.962 113 D HN 0.504 nan 8.370 nan 0.000 0.502 114 I N 0.554 121.145 120.570 0.036 0.000 2.233 114 I HA -0.095 4.076 4.170 0.001 0.000 0.243 114 I C -0.565 175.519 176.117 -0.054 0.000 1.093 114 I CA 0.744 62.030 61.300 -0.022 0.000 1.380 114 I CB -1.091 36.927 38.000 0.029 0.000 1.067 114 I HN -0.021 nan 8.210 nan 0.000 0.413 115 P HA -0.162 nan 4.420 nan 0.000 0.216 115 P C 1.580 178.878 177.300 -0.003 0.000 1.153 115 P CA 1.815 64.953 63.100 0.062 0.000 0.858 115 P CB -0.233 31.541 31.700 0.124 0.000 0.789 116 G N -0.780 108.018 108.800 -0.004 0.000 2.552 116 G HA2 -0.286 3.675 3.960 0.001 0.000 0.216 116 G HA3 -0.286 3.675 3.960 0.001 0.000 0.216 116 G C 1.487 176.359 174.900 -0.047 0.000 1.240 116 G CA 1.922 47.011 45.100 -0.018 0.000 0.796 116 G HN 0.156 nan 8.290 nan 0.000 0.568 117 T N 1.606 116.120 114.554 -0.067 0.000 2.714 117 T HA -0.177 4.174 4.350 0.001 0.000 0.268 117 T C 2.273 176.899 174.700 -0.124 0.000 1.036 117 T CA 1.228 63.273 62.100 -0.092 0.000 1.148 117 T CB -0.120 68.681 68.868 -0.111 0.000 0.856 117 T HN 0.101 nan 8.240 nan 0.000 0.462 118 I N 0.705 121.176 120.570 -0.165 0.000 2.110 118 I HA -0.049 4.122 4.170 0.001 0.000 0.236 118 I C 2.379 178.444 176.117 -0.087 0.000 1.068 118 I CA 0.895 62.082 61.300 -0.188 0.000 1.333 118 I CB -1.468 36.383 38.000 -0.249 0.000 1.054 118 I HN 0.226 nan 8.210 nan 0.000 0.402 119 L N 1.742 122.937 121.223 -0.047 0.000 2.137 119 L HA -0.161 4.180 4.340 0.001 0.000 0.213 119 L C 2.012 178.867 176.870 -0.026 0.000 1.085 119 L CA 2.155 56.983 54.840 -0.019 0.000 0.760 119 L CB -1.246 40.811 42.059 -0.003 0.000 0.893 119 L HN 0.265 nan 8.230 nan 0.000 0.434 120 G N -1.754 107.023 108.800 -0.038 0.000 3.026 120 G HA2 0.094 4.055 3.960 0.001 0.000 0.208 120 G HA3 0.094 4.055 3.960 0.001 0.000 0.208 120 G C 1.198 176.074 174.900 -0.040 0.000 1.169 120 G CA 0.426 45.505 45.100 -0.034 0.000 0.788 120 G HN 0.467 nan 8.290 nan 0.000 0.533 121 L N -0.131 121.063 121.223 -0.048 0.000 2.803 121 L HA 0.135 4.475 4.340 0.001 0.000 0.246 121 L C 2.631 179.477 176.870 -0.040 0.000 1.100 121 L CA 0.750 55.560 54.840 -0.049 0.000 0.919 121 L CB 0.246 42.262 42.059 -0.071 0.000 1.285 121 L HN 0.278 nan 8.230 nan 0.000 0.522 122 S N -0.636 115.043 115.700 -0.034 0.000 2.346 122 S HA -0.064 4.407 4.470 0.001 0.000 0.204 122 S C 1.293 175.884 174.600 -0.016 0.000 1.008 122 S CA 0.160 58.346 58.200 -0.023 0.000 0.925 122 S CB -0.320 62.872 63.200 -0.014 0.000 0.903 122 S HN 0.078 nan 8.310 nan 0.000 0.537 123 K N 2.728 123.122 120.400 -0.011 0.000 2.686 123 K HA 0.172 4.493 4.320 0.001 0.000 0.244 123 K C 0.711 177.306 176.600 -0.009 0.000 1.262 123 K CA 0.349 56.633 56.287 -0.007 0.000 1.199 123 K CB -0.768 31.731 32.500 -0.001 0.000 1.428 123 K HN 0.613 nan 8.250 nan 0.000 0.247 124 Q N 0.923 120.716 119.800 -0.011 0.000 2.225 124 Q HA 0.077 4.417 4.340 0.001 0.000 0.222 124 Q C -0.173 175.822 176.000 -0.008 0.000 0.887 124 Q CA 0.241 56.037 55.803 -0.011 0.000 0.958 124 Q CB -0.123 28.606 28.738 -0.015 0.000 1.058 124 Q HN 0.503 nan 8.270 nan 0.000 0.459 125 S N -3.012 112.685 115.700 -0.006 0.000 2.243 125 S HA 0.493 4.963 4.470 0.001 0.000 0.296 125 S C 0.627 175.226 174.600 -0.001 0.000 0.803 125 S CA -0.032 58.166 58.200 -0.004 0.000 0.898 125 S CB -0.223 62.974 63.200 -0.004 0.000 1.230 125 S HN 1.954 nan 8.310 nan 0.000 0.420 126 G N 2.488 111.288 108.800 -0.000 0.000 2.602 126 G HA2 -0.172 3.788 3.960 0.001 0.000 0.317 126 G HA3 -0.172 3.788 3.960 0.001 0.000 0.317 126 G C 0.105 175.007 174.900 0.002 0.000 1.327 126 G CA 1.129 46.230 45.100 0.002 0.000 0.971 126 G HN 2.273 nan 8.290 nan 0.000 0.540 127 E N -0.700 119.502 120.200 0.004 0.000 2.560 127 E HA -0.216 4.135 4.350 0.001 0.000 0.158 127 E C -0.273 176.330 176.600 0.006 0.000 1.709 127 E CA 0.741 57.144 56.400 0.004 0.000 0.653 127 E CB -1.177 28.525 29.700 0.002 0.000 1.090 127 E HN 0.668 nan 8.360 nan 0.000 0.355 128 D N 3.138 123.543 120.400 0.008 0.000 2.479 128 D HA -0.072 4.569 4.640 0.001 0.000 0.257 128 D C 0.931 177.238 176.300 0.012 0.000 1.230 128 D CA 0.032 54.038 54.000 0.010 0.000 0.912 128 D CB 0.526 41.333 40.800 0.012 0.000 1.130 128 D HN 0.428 nan 8.370 nan 0.000 0.515 129 L N 4.496 125.726 121.223 0.012 0.000 2.737 129 L HA -0.042 4.299 4.340 0.001 0.000 0.246 129 L C 1.872 178.754 176.870 0.019 0.000 1.153 129 L CA 0.836 55.684 54.840 0.013 0.000 0.920 129 L CB -0.114 41.952 42.059 0.012 0.000 1.090 129 L HN 0.267 nan 8.230 nan 0.000 0.430 130 K N -1.217 119.196 120.400 0.022 0.000 2.214 130 K HA 0.102 4.423 4.320 0.001 0.000 0.201 130 K C 1.615 178.236 176.600 0.034 0.000 1.049 130 K CA 0.708 57.012 56.287 0.029 0.000 0.978 130 K CB 0.167 32.684 32.500 0.028 0.000 0.842 130 K HN 0.435 nan 8.250 nan 0.000 0.474 131 Q N 0.739 120.557 119.800 0.029 0.000 2.389 131 Q HA -0.008 4.333 4.340 0.001 0.000 0.204 131 Q C 1.861 177.879 176.000 0.030 0.000 0.944 131 Q CA 0.277 56.098 55.803 0.031 0.000 0.908 131 Q CB 0.058 28.811 28.738 0.024 0.000 1.002 131 Q HN 0.055 nan 8.270 nan 0.000 0.493 132 L N 1.056 122.293 121.223 0.023 0.000 2.072 132 L HA -0.115 4.226 4.340 0.001 0.000 0.205 132 L C 1.761 178.644 176.870 0.023 0.000 1.079 132 L CA 1.801 56.652 54.840 0.018 0.000 0.752 132 L CB -0.184 41.881 42.059 0.010 0.000 0.906 132 L HN -0.075 nan 8.230 nan 0.000 0.436 133 K N -0.515 119.901 120.400 0.026 0.000 2.002 133 K HA -0.091 4.230 4.320 0.001 0.000 0.209 133 K C 2.059 178.699 176.600 0.068 0.000 1.048 133 K CA 1.602 57.903 56.287 0.023 0.000 0.930 133 K CB -0.438 32.071 32.500 0.014 0.000 0.714 133 K HN 0.321 nan 8.250 nan 0.000 0.438 134 S N 1.462 117.216 115.700 0.090 0.000 2.368 134 S HA -0.238 4.233 4.470 0.001 0.000 0.226 134 S C 2.262 176.930 174.600 0.114 0.000 1.044 134 S CA 1.549 59.825 58.200 0.128 0.000 1.062 134 S CB -0.489 62.763 63.200 0.086 0.000 0.931 134 S HN 0.481 nan 8.310 nan 0.000 0.440 135 A N 1.031 123.893 122.820 0.070 0.000 1.986 135 A HA -0.085 4.235 4.320 0.001 0.000 0.220 135 A C 2.125 179.745 177.584 0.061 0.000 1.171 135 A CA 1.360 53.429 52.037 0.053 0.000 0.640 135 A CB -0.691 18.329 19.000 0.033 0.000 0.811 135 A HN 0.482 nan 8.150 nan 0.000 0.451 136 L N -2.832 118.430 121.223 0.065 0.000 2.162 136 L HA -0.070 4.270 4.340 0.001 0.000 0.205 136 L C 2.479 179.422 176.870 0.121 0.000 1.086 136 L CA 1.011 55.883 54.840 0.053 0.000 0.778 136 L CB -0.470 41.595 42.059 0.010 0.000 0.928 136 L HN 0.573 nan 8.230 nan 0.000 0.446 137 Y N 0.378 120.680 120.300 0.003 0.000 2.352 137 Y HA -0.253 4.298 4.550 0.001 0.000 0.292 137 Y C 2.481 178.390 175.900 0.015 0.000 1.136 137 Y CA 1.020 59.127 58.100 0.012 0.000 1.227 137 Y CB 0.302 38.776 38.460 0.023 0.000 0.991 137 Y HN 0.172 nan 8.280 nan 0.000 0.545 138 T N 0.297 114.947 114.554 0.161 0.000 2.937 138 T HA -0.123 4.227 4.350 0.001 0.000 0.260 138 T C 1.647 176.383 174.700 0.060 0.000 1.051 138 T CA 0.821 62.959 62.100 0.062 0.000 1.141 138 T CB -0.298 68.593 68.868 0.039 0.000 0.879 138 T HN 0.211 nan 8.240 nan 0.000 0.459 139 L N 1.451 122.711 121.223 0.062 0.000 1.994 139 L HA 0.038 4.379 4.340 0.001 0.000 0.208 139 L C 2.176 179.070 176.870 0.039 0.000 1.071 139 L CA 1.491 56.355 54.840 0.039 0.000 0.745 139 L CB -0.858 41.216 42.059 0.025 0.000 0.892 139 L HN 0.141 nan 8.230 nan 0.000 0.431 140 L N 0.015 121.266 121.223 0.046 0.000 1.990 140 L HA -0.272 4.069 4.340 0.001 0.000 0.213 140 L C 2.410 179.325 176.870 0.076 0.000 1.072 140 L CA 2.077 56.920 54.840 0.005 0.000 0.755 140 L CB -0.875 41.194 42.059 0.017 0.000 0.889 140 L HN 0.450 nan 8.230 nan 0.000 0.432 141 E N -1.188 119.084 120.200 0.120 0.000 2.033 141 E HA -0.262 4.088 4.350 0.001 0.000 0.199 141 E C 1.943 178.625 176.600 0.136 0.000 1.011 141 E CA 2.153 58.632 56.400 0.131 0.000 0.815 141 E CB -0.458 29.272 29.700 0.050 0.000 0.755 141 E HN 0.584 nan 8.360 nan 0.000 0.451 142 T N 1.974 116.577 114.554 0.081 0.000 2.607 142 T HA -0.173 4.178 4.350 0.001 0.000 0.267 142 T C 1.842 176.583 174.700 0.069 0.000 1.049 142 T CA 1.185 63.322 62.100 0.061 0.000 1.162 142 T CB -0.364 68.527 68.868 0.037 0.000 0.863 142 T HN 0.114 nan 8.240 nan 0.000 0.424 143 L N 0.332 121.595 121.223 0.066 0.000 2.642 143 L HA 0.052 4.393 4.340 0.001 0.000 0.236 143 L C 1.129 178.070 176.870 0.118 0.000 1.169 143 L CA 0.229 55.105 54.840 0.060 0.000 0.851 143 L CB -0.715 41.360 42.059 0.027 0.000 0.968 143 L HN 0.336 nan 8.230 nan 0.000 0.453 144 H N 0.000 119.098 119.070 0.046 0.000 2.539 144 H HA 0.000 4.557 4.556 0.001 0.000 0.296 144 H CA 0.000 56.102 56.048 0.090 0.000 1.023 144 H CB 0.000 29.868 29.762 0.177 0.000 1.292 144 H HN 0.000 nan 8.280 nan 0.000 0.496