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 1d7b_1_B DATA FIRST_RESID 2 DATA SEQUENCE SASQFTDPTT GFQFTGITDP VHDVTYGFVF PPLATSGAQS TEFIGEVVAP DATA SEQUENCE IASKWIGIAL GGAMNNDLLL VAWANGNQIV SSTRWATGYV QPTAYTGTAT DATA SEQUENCE LTTLPETTIN STHWKWVFRC QGCTEWNNGG GIDVTSQGVL AWAFSNVAVD DATA SEQUENCE DPSDPQSTFS EHTDFGFFGI DYSTAHSANY QNYLN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.695 174.600 0.159 0.000 1.055 2 S CA 0.000 58.300 58.200 0.167 0.000 1.107 2 S CB 0.000 63.261 63.200 0.102 0.000 0.593 3 A N 2.352 125.308 122.820 0.227 0.000 2.346 3 A HA 0.855 5.176 4.320 0.000 0.000 0.252 3 A C 0.475 178.148 177.584 0.149 0.000 1.089 3 A CA -0.012 52.134 52.037 0.182 0.000 0.797 3 A CB 0.199 19.393 19.000 0.324 0.000 1.047 3 A HN 1.422 nan 8.150 nan 0.000 0.494 4 S N -0.015 115.789 115.700 0.173 0.000 2.638 4 S HA 0.575 5.045 4.470 0.000 0.000 0.274 4 S C -0.923 173.838 174.600 0.268 0.000 1.157 4 S CA -0.927 57.380 58.200 0.178 0.000 0.826 4 S CB 0.907 64.186 63.200 0.133 0.000 1.139 4 S HN 0.728 nan 8.310 nan 0.000 0.474 5 Q N 0.318 120.244 119.800 0.210 0.000 2.299 5 Q HA 0.692 5.032 4.340 0.000 0.000 0.246 5 Q C -0.941 175.227 176.000 0.280 0.000 0.935 5 Q CA -0.392 55.526 55.803 0.192 0.000 0.887 5 Q CB 0.788 29.593 28.738 0.111 0.000 1.223 5 Q HN 0.666 nan 8.270 nan 0.000 0.439 6 F N -2.739 117.280 119.950 0.116 0.000 2.741 6 F HA 0.575 5.102 4.527 0.000 0.000 0.311 6 F C -1.244 174.625 175.800 0.115 0.000 1.149 6 F CA -1.019 57.037 58.000 0.093 0.000 0.930 6 F CB 1.259 40.302 39.000 0.072 0.000 1.312 6 F HN 0.218 nan 8.300 nan 0.000 0.450 7 T N 1.337 116.032 114.554 0.234 0.000 2.823 7 T HA 0.229 4.579 4.350 0.000 0.000 0.279 7 T C -1.325 173.503 174.700 0.213 0.000 0.998 7 T CA -0.448 61.714 62.100 0.103 0.000 0.994 7 T CB 1.279 70.186 68.868 0.066 0.000 0.960 7 T HN 0.706 nan 8.240 nan 0.000 0.448 8 D N 3.955 124.444 120.400 0.149 0.000 2.371 8 D HA 0.097 4.737 4.640 0.000 0.000 0.256 8 D C -1.278 175.040 176.300 0.030 0.000 1.193 8 D CA -1.873 52.212 54.000 0.142 0.000 0.881 8 D CB 1.597 42.460 40.800 0.105 0.000 1.143 8 D HN 0.161 nan 8.370 nan 0.000 0.473 9 P HA -0.046 nan 4.420 nan 0.000 0.225 9 P C 0.995 178.270 177.300 -0.041 0.000 1.156 9 P CA 0.675 63.770 63.100 -0.009 0.000 0.787 9 P CB 0.403 32.094 31.700 -0.016 0.000 0.802 10 T N -0.777 113.736 114.554 -0.069 0.000 2.901 10 T HA -0.054 4.297 4.350 0.000 0.000 0.252 10 T C 1.884 176.507 174.700 -0.128 0.000 1.035 10 T CA 2.122 64.167 62.100 -0.092 0.000 1.142 10 T CB -0.945 67.858 68.868 -0.109 0.000 0.869 10 T HN 0.288 nan 8.240 nan 0.000 0.442 11 T N -1.292 113.141 114.554 -0.203 0.000 3.037 11 T HA 0.400 4.750 4.350 0.000 0.000 0.252 11 T C 1.975 176.570 174.700 -0.175 0.000 1.073 11 T CA 0.922 62.825 62.100 -0.329 0.000 1.091 11 T CB -0.199 68.175 68.868 -0.824 0.000 0.935 11 T HN 0.548 nan 8.240 nan 0.000 0.488 12 G N 1.250 109.989 108.800 -0.101 0.000 2.162 12 G HA2 -0.216 3.744 3.960 0.000 0.000 0.260 12 G HA3 -0.216 3.744 3.960 0.000 0.000 0.260 12 G C -0.069 174.826 174.900 -0.009 0.000 0.976 12 G CA 0.009 45.098 45.100 -0.018 0.000 0.655 12 G HN 0.492 nan 8.290 nan 0.000 0.533 13 F N 0.978 120.651 119.950 -0.462 0.000 2.553 13 F HA 0.401 4.928 4.527 0.000 0.000 0.356 13 F C 1.201 176.539 175.800 -0.770 0.000 1.142 13 F CA -0.511 56.900 58.000 -0.982 0.000 1.322 13 F CB 0.490 38.618 39.000 -1.454 0.000 1.126 13 F HN 0.172 nan 8.300 nan 0.000 0.599 14 Q N 2.360 121.883 119.800 -0.462 0.000 2.347 14 Q HA 0.435 4.775 4.340 0.000 0.000 0.262 14 Q C -1.243 174.450 176.000 -0.512 0.000 0.980 14 Q CA -0.271 55.327 55.803 -0.341 0.000 0.867 14 Q CB 1.201 29.892 28.738 -0.078 0.000 1.242 14 Q HN 0.368 nan 8.270 nan 0.000 0.453 15 F N -0.155 119.522 119.950 -0.455 0.000 2.557 15 F HA 0.544 5.072 4.527 0.001 0.000 0.336 15 F C 0.466 176.012 175.800 -0.423 0.000 1.058 15 F CA -0.813 56.893 58.000 -0.490 0.000 0.988 15 F CB 1.870 40.380 39.000 -0.817 0.000 1.275 15 F HN 0.162 nan 8.300 nan 0.000 0.488 16 T N 0.576 115.236 114.554 0.175 0.000 2.792 16 T HA 0.721 5.071 4.350 0.000 0.000 0.280 16 T C -0.002 175.002 174.700 0.507 0.000 0.990 16 T CA -0.499 61.779 62.100 0.297 0.000 0.960 16 T CB 1.290 70.343 68.868 0.309 0.000 0.939 16 T HN 0.993 nan 8.240 nan 0.000 0.439 17 G N 2.205 111.336 108.800 0.552 0.000 2.441 17 G HA2 0.572 4.533 3.960 0.000 0.000 0.225 17 G HA3 0.572 4.533 3.960 0.000 0.000 0.225 17 G C -1.866 173.072 174.900 0.063 0.000 1.200 17 G CA -0.329 45.032 45.100 0.435 0.000 0.947 17 G HN 0.979 nan 8.290 nan 0.000 0.484 18 I N -2.885 117.553 120.570 -0.220 0.000 3.102 18 I HA 0.823 4.993 4.170 0.000 0.000 0.310 18 I C -1.001 174.930 176.117 -0.309 0.000 1.246 18 I CA -0.990 60.111 61.300 -0.333 0.000 0.979 18 I CB 2.235 39.926 38.000 -0.514 0.000 1.267 18 I HN 0.422 nan 8.210 nan 0.000 0.451 19 T N 1.665 116.043 114.554 -0.293 0.000 2.786 19 T HA 0.280 4.630 4.350 0.000 0.000 0.283 19 T C -0.863 173.718 174.700 -0.198 0.000 0.992 19 T CA -0.087 61.848 62.100 -0.275 0.000 0.954 19 T CB 0.866 69.548 68.868 -0.309 0.000 0.934 19 T HN 0.773 nan 8.240 nan 0.000 0.440 20 D N 4.864 125.138 120.400 -0.210 0.000 2.358 20 D HA 0.118 4.758 4.640 0.000 0.000 0.258 20 D C -0.983 175.190 176.300 -0.211 0.000 1.223 20 D CA -1.917 51.961 54.000 -0.204 0.000 0.886 20 D CB 1.092 41.630 40.800 -0.436 0.000 1.120 20 D HN 0.132 nan 8.370 nan 0.000 0.482 21 P HA -0.108 nan 4.420 nan 0.000 0.229 21 P C 1.270 178.432 177.300 -0.229 0.000 1.160 21 P CA 0.248 63.248 63.100 -0.167 0.000 0.777 21 P CB 0.373 32.004 31.700 -0.115 0.000 0.814 22 V N 0.578 120.311 119.914 -0.301 0.000 2.323 22 V HA -0.152 3.969 4.120 0.000 0.000 0.244 22 V C 2.325 177.968 176.094 -0.751 0.000 1.041 22 V CA 1.742 63.730 62.300 -0.521 0.000 1.025 22 V CB -1.339 30.098 31.823 -0.643 0.000 0.656 22 V HN 0.245 nan 8.190 nan 0.000 0.451 23 H N -1.246 117.570 119.070 -0.423 0.000 2.652 23 H HA 0.179 4.736 4.556 0.000 0.000 0.274 23 H C 0.225 175.330 175.328 -0.371 0.000 1.021 23 H CA 0.220 55.937 56.048 -0.552 0.000 1.187 23 H CB 0.306 29.405 29.762 -1.105 0.000 1.505 23 H HN 0.399 nan 8.280 nan 0.000 0.530 24 D N 1.111 121.355 120.400 -0.259 0.000 2.772 24 D HA -0.137 4.503 4.640 0.000 0.000 0.233 24 D C -0.279 175.872 176.300 -0.248 0.000 1.143 24 D CA 0.316 54.185 54.000 -0.218 0.000 0.700 24 D CB -1.338 39.371 40.800 -0.151 0.000 1.076 24 D HN 0.106 nan 8.370 nan 0.000 0.430 25 V N 0.831 120.542 119.914 -0.337 0.000 2.432 25 V HA 0.266 4.386 4.120 0.000 0.000 0.275 25 V C 0.958 176.691 176.094 -0.602 0.000 1.043 25 V CA -0.075 61.927 62.300 -0.496 0.000 0.925 25 V CB 1.972 33.442 31.823 -0.588 0.000 0.985 25 V HN 0.019 nan 8.190 nan 0.000 0.466 26 T N 5.201 119.388 114.554 -0.611 0.000 2.795 26 T HA 0.586 4.936 4.350 0.000 0.000 0.282 26 T C -0.942 173.383 174.700 -0.624 0.000 0.980 26 T CA -0.017 61.763 62.100 -0.533 0.000 1.012 26 T CB 0.433 69.028 68.868 -0.455 0.000 0.936 26 T HN 0.453 nan 8.240 nan 0.000 0.457 27 Y N 0.952 121.118 120.300 -0.222 0.000 2.328 27 Y HA 0.628 5.179 4.550 0.001 0.000 0.336 27 Y C 0.631 176.445 175.900 -0.144 0.000 0.960 27 Y CA -0.959 57.071 58.100 -0.116 0.000 1.134 27 Y CB 1.986 40.553 38.460 0.178 0.000 1.166 27 Y HN 0.814 nan 8.280 nan 0.000 0.464 28 G N 2.596 111.136 108.800 -0.434 0.000 2.638 28 G HA2 0.727 4.687 3.960 0.000 0.000 0.302 28 G HA3 0.727 4.687 3.960 0.000 0.000 0.302 28 G C -1.916 172.414 174.900 -0.951 0.000 1.365 28 G CA -0.702 44.128 45.100 -0.450 0.000 0.987 28 G HN 0.344 nan 8.290 nan 0.000 0.495 29 F N 0.476 120.564 119.950 0.231 0.000 2.556 29 F HA 0.714 5.241 4.527 0.001 0.000 0.314 29 F C -0.172 175.841 175.800 0.355 0.000 1.106 29 F CA -1.095 57.059 58.000 0.258 0.000 0.911 29 F CB 2.751 41.898 39.000 0.246 0.000 1.190 29 F HN 0.429 nan 8.300 nan 0.000 0.448 30 V N 3.915 124.042 119.914 0.354 0.000 2.851 30 V HA 0.666 4.787 4.120 0.000 0.000 0.307 30 V C -1.795 174.406 176.094 0.177 0.000 1.129 30 V CA -0.749 61.743 62.300 0.320 0.000 0.932 30 V CB 1.921 33.882 31.823 0.230 0.000 1.024 30 V HN 0.593 nan 8.190 nan 0.000 0.426 31 F N 5.749 125.773 119.950 0.123 0.000 2.579 31 F HA 0.777 5.304 4.527 0.000 0.000 0.324 31 F C -2.134 173.518 175.800 -0.247 0.000 1.058 31 F CA -2.439 55.509 58.000 -0.086 0.000 0.944 31 F CB 1.869 40.664 39.000 -0.341 0.000 1.245 31 F HN 0.324 nan 8.300 nan 0.000 0.477 32 P HA 0.145 nan 4.420 nan 0.000 0.271 32 P C -2.644 174.677 177.300 0.034 0.000 1.233 32 P CA -1.165 61.644 63.100 -0.486 0.000 0.789 32 P CB -0.232 31.148 31.700 -0.534 0.000 0.951 33 P HA 0.022 nan 4.420 nan 0.000 0.265 33 P C -0.125 177.130 177.300 -0.075 0.000 1.187 33 P CA 0.444 63.545 63.100 0.003 0.000 0.766 33 P CB 0.158 31.843 31.700 -0.024 0.000 0.820 34 L N 1.862 122.947 121.223 -0.230 0.000 2.499 34 L HA 0.194 4.534 4.340 0.000 0.000 0.273 34 L C 0.929 177.703 176.870 -0.159 0.000 1.195 34 L CA -0.033 54.613 54.840 -0.323 0.000 0.882 34 L CB 0.071 41.880 42.059 -0.416 0.000 1.133 34 L HN 0.405 nan 8.230 nan 0.000 0.483 35 A N 2.146 124.891 122.820 -0.126 0.000 2.304 35 A HA 0.561 4.881 4.320 0.000 0.000 0.301 35 A C 0.715 178.252 177.584 -0.079 0.000 1.132 35 A CA -0.009 51.980 52.037 -0.081 0.000 0.819 35 A CB 0.860 19.825 19.000 -0.058 0.000 1.094 35 A HN 0.855 nan 8.150 nan 0.000 0.492 36 T N -2.184 112.335 114.554 -0.059 0.000 3.019 36 T HA 0.063 4.413 4.350 0.000 0.000 0.247 36 T C 1.387 176.064 174.700 -0.039 0.000 0.992 36 T CA 1.026 63.096 62.100 -0.051 0.000 1.036 36 T CB -0.006 68.834 68.868 -0.047 0.000 1.063 36 T HN 0.373 nan 8.240 nan 0.000 0.476 37 S N 0.954 116.634 115.700 -0.033 0.000 2.593 37 S HA 0.505 4.975 4.470 0.000 0.000 0.217 37 S C 0.893 175.478 174.600 -0.024 0.000 0.966 37 S CA -0.026 58.158 58.200 -0.026 0.000 0.914 37 S CB 0.091 63.278 63.200 -0.021 0.000 0.776 37 S HN 0.841 nan 8.310 nan 0.000 0.523 38 G N 0.246 109.030 108.800 -0.027 0.000 2.680 38 G HA2 0.688 4.648 3.960 0.000 0.000 0.290 38 G HA3 0.688 4.648 3.960 0.000 0.000 0.290 38 G C -0.728 174.156 174.900 -0.027 0.000 1.355 38 G CA -0.570 44.516 45.100 -0.023 0.000 0.903 38 G HN 0.295 nan 8.290 nan 0.000 0.474 39 A N 0.178 122.985 122.820 -0.022 0.000 2.448 39 A HA 0.493 4.813 4.320 0.000 0.000 0.239 39 A C 0.585 178.154 177.584 -0.024 0.000 1.080 39 A CA -0.080 51.942 52.037 -0.024 0.000 0.779 39 A CB 0.167 19.157 19.000 -0.017 0.000 1.026 39 A HN 0.544 nan 8.150 nan 0.000 0.499 40 Q N 0.734 120.517 119.800 -0.029 0.000 2.417 40 Q HA 0.200 4.541 4.340 0.000 0.000 0.241 40 Q C 0.752 176.755 176.000 0.005 0.000 1.008 40 Q CA 0.066 55.855 55.803 -0.022 0.000 0.901 40 Q CB 0.629 29.349 28.738 -0.029 0.000 1.259 40 Q HN 0.805 nan 8.270 nan 0.000 0.489 41 S N 0.065 115.777 115.700 0.020 0.000 2.576 41 S HA 0.036 4.506 4.470 0.000 0.000 0.272 41 S C 0.799 175.447 174.600 0.080 0.000 1.352 41 S CA 0.345 58.568 58.200 0.038 0.000 1.021 41 S CB 0.310 63.517 63.200 0.012 0.000 0.887 41 S HN 0.667 nan 8.310 nan 0.000 0.542 42 T N 0.146 114.755 114.554 0.092 0.000 3.134 42 T HA 0.283 4.633 4.350 0.000 0.000 0.260 42 T C 0.244 175.057 174.700 0.187 0.000 1.027 42 T CA -0.274 61.907 62.100 0.134 0.000 0.913 42 T CB -0.451 68.485 68.868 0.113 0.000 1.046 42 T HN 0.789 nan 8.240 nan 0.000 0.553 43 E N 0.930 121.227 120.200 0.161 0.000 2.299 43 E HA 0.693 5.043 4.350 0.000 0.000 0.260 43 E C -0.773 175.939 176.600 0.186 0.000 0.944 43 E CA -1.311 55.164 56.400 0.126 0.000 0.815 43 E CB 1.498 31.256 29.700 0.097 0.000 1.252 43 E HN 0.358 nan 8.360 nan 0.000 0.418 44 F N -1.337 118.650 119.950 0.062 0.000 2.745 44 F HA 0.645 5.173 4.527 0.000 0.000 0.316 44 F C -1.641 174.189 175.800 0.050 0.000 1.155 44 F CA -1.365 56.566 58.000 -0.115 0.000 0.937 44 F CB 0.916 39.421 39.000 -0.824 0.000 1.361 44 F HN 0.339 nan 8.300 nan 0.000 0.472 45 I N 0.905 121.624 120.570 0.249 0.000 2.530 45 I HA 0.782 4.952 4.170 0.000 0.000 0.297 45 I C 0.115 176.165 176.117 -0.112 0.000 1.011 45 I CA -0.645 60.623 61.300 -0.052 0.000 1.107 45 I CB 1.917 39.873 38.000 -0.073 0.000 1.285 45 I HN 0.987 nan 8.210 nan 0.000 0.436 46 G N 3.842 112.092 108.800 -0.917 0.000 2.725 46 G HA2 0.753 4.713 3.960 0.000 0.000 0.288 46 G HA3 0.753 4.713 3.960 0.000 0.000 0.288 46 G C -1.800 172.338 174.900 -1.270 0.000 1.399 46 G CA -0.442 44.016 45.100 -1.070 0.000 0.859 46 G HN 0.638 nan 8.290 nan 0.000 0.479 47 E N -1.605 118.009 120.200 -0.977 0.000 2.356 47 E HA 0.630 4.980 4.350 0.000 0.000 0.275 47 E C -1.836 174.596 176.600 -0.280 0.000 0.904 47 E CA -0.938 55.109 56.400 -0.588 0.000 0.757 47 E CB 2.533 31.796 29.700 -0.727 0.000 1.232 47 E HN 0.327 nan 8.360 nan 0.000 0.442 48 V N 2.368 122.267 119.914 -0.026 0.000 2.407 48 V HA 0.332 4.452 4.120 0.000 0.000 0.291 48 V C -0.744 175.211 176.094 -0.231 0.000 1.018 48 V CA -0.772 61.462 62.300 -0.109 0.000 0.842 48 V CB 1.649 33.589 31.823 0.195 0.000 0.996 48 V HN 0.623 nan 8.190 nan 0.000 0.426 49 V N 4.353 124.033 119.914 -0.390 0.000 2.334 49 V HA 0.835 4.955 4.120 0.000 0.000 0.281 49 V C 0.298 176.123 176.094 -0.449 0.000 1.016 49 V CA -0.392 61.696 62.300 -0.353 0.000 0.832 49 V CB 1.270 32.919 31.823 -0.291 0.000 0.999 49 V HN 0.947 nan 8.190 nan 0.000 0.439 50 A N 7.022 129.494 122.820 -0.580 0.000 2.371 50 A HA 0.952 5.272 4.320 0.000 0.000 0.311 50 A C -2.983 174.353 177.584 -0.415 0.000 1.068 50 A CA -2.022 49.624 52.037 -0.651 0.000 0.744 50 A CB 1.848 20.090 19.000 -1.265 0.000 1.239 50 A HN 0.585 nan 8.150 nan 0.000 0.435 51 P HA 0.100 nan 4.420 nan 0.000 0.268 51 P C 1.174 178.367 177.300 -0.178 0.000 1.208 51 P CA -0.188 62.664 63.100 -0.412 0.000 0.777 51 P CB 0.336 31.866 31.700 -0.282 0.000 0.875 52 I N -0.114 120.397 120.570 -0.098 0.000 2.700 52 I HA -0.165 4.005 4.170 0.000 0.000 0.261 52 I C 1.603 177.804 176.117 0.139 0.000 1.219 52 I CA 1.479 62.864 61.300 0.141 0.000 1.463 52 I CB -0.946 37.112 38.000 0.098 0.000 1.092 52 I HN 0.164 nan 8.210 nan 0.000 0.452 53 A N 0.963 123.825 122.820 0.070 0.000 2.209 53 A HA 0.060 4.380 4.320 0.000 0.000 0.212 53 A C 1.396 179.053 177.584 0.122 0.000 1.158 53 A CA 0.475 52.568 52.037 0.093 0.000 0.742 53 A CB -0.607 18.448 19.000 0.091 0.000 0.790 53 A HN 0.495 nan 8.150 nan 0.000 0.472 54 S N 1.285 117.092 115.700 0.177 0.000 2.423 54 S HA 0.190 4.661 4.470 0.000 0.000 0.302 54 S C 0.816 175.513 174.600 0.161 0.000 1.143 54 S CA -0.438 57.818 58.200 0.095 0.000 1.080 54 S CB 0.865 64.182 63.200 0.195 0.000 1.081 54 S HN 0.306 nan 8.310 nan 0.000 0.522 55 K N 1.992 122.311 120.400 -0.134 0.000 2.243 55 K HA 0.095 4.416 4.320 0.000 0.000 0.201 55 K C 0.506 177.148 176.600 0.071 0.000 1.051 55 K CA 0.554 56.816 56.287 -0.041 0.000 0.970 55 K CB 0.228 32.650 32.500 -0.130 0.000 0.755 55 K HN 0.892 nan 8.250 nan 0.000 0.465 56 W N -0.295 120.925 121.300 -0.133 0.000 3.363 56 W HA 0.473 5.133 4.660 0.000 0.000 0.306 56 W C -1.565 174.983 176.519 0.047 0.000 1.253 56 W CA -0.924 56.410 57.345 -0.020 0.000 1.195 56 W CB 0.607 29.909 29.460 -0.264 0.000 1.366 56 W HN -0.399 nan 8.180 nan 0.000 0.551 57 I N 2.558 123.495 120.570 0.611 0.000 2.545 57 I HA 0.652 4.822 4.170 0.000 0.000 0.292 57 I C 0.354 176.896 176.117 0.709 0.000 1.040 57 I CA -0.539 61.091 61.300 0.550 0.000 1.068 57 I CB 1.454 39.770 38.000 0.528 0.000 1.251 57 I HN 0.668 nan 8.210 nan 0.000 0.424 58 G N 5.836 115.062 108.800 0.711 0.000 2.481 58 G HA2 0.809 4.769 3.960 0.000 0.000 0.315 58 G HA3 0.809 4.769 3.960 0.000 0.000 0.315 58 G C -1.169 174.047 174.900 0.526 0.000 1.231 58 G CA -0.459 44.998 45.100 0.595 0.000 0.968 58 G HN 0.420 nan 8.290 nan 0.000 0.482 59 I N 1.046 121.880 120.570 0.441 0.000 2.436 59 I HA 0.499 4.669 4.170 0.000 0.000 0.289 59 I C 0.262 176.518 176.117 0.230 0.000 1.010 59 I CA -0.896 60.650 61.300 0.409 0.000 1.098 59 I CB 2.279 40.628 38.000 0.581 0.000 1.266 59 I HN 0.543 nan 8.210 nan 0.000 0.434 60 A N 6.966 129.857 122.820 0.118 0.000 2.280 60 A HA 0.513 4.833 4.320 0.000 0.000 0.320 60 A C 0.753 178.341 177.584 0.006 0.000 1.366 60 A CA -0.427 51.607 52.037 -0.005 0.000 0.938 60 A CB 0.294 19.251 19.000 -0.072 0.000 1.157 60 A HN 0.895 nan 8.150 nan 0.000 0.536 61 L N 2.375 123.615 121.223 0.028 0.000 2.362 61 L HA -0.040 4.300 4.340 0.000 0.000 0.219 61 L C 2.114 179.129 176.870 0.243 0.000 1.134 61 L CA 1.336 56.270 54.840 0.156 0.000 0.807 61 L CB 0.080 42.330 42.059 0.319 0.000 0.927 61 L HN 0.811 nan 8.230 nan 0.000 0.447 62 G N -1.748 107.162 108.800 0.183 0.000 3.277 62 G HA2 0.332 4.292 3.960 0.000 0.000 0.243 62 G HA3 0.332 4.292 3.960 0.000 0.000 0.243 62 G C 1.130 176.085 174.900 0.092 0.000 1.107 62 G CA 0.389 45.645 45.100 0.260 0.000 0.771 62 G HN 0.392 nan 8.290 nan 0.000 0.544 63 G N -1.449 107.368 108.800 0.028 0.000 2.143 63 G HA2 0.228 4.188 3.960 0.000 0.000 0.249 63 G HA3 0.228 4.188 3.960 0.000 0.000 0.249 63 G C 0.255 175.221 174.900 0.110 0.000 0.981 63 G CA 0.393 45.521 45.100 0.047 0.000 0.665 63 G HN 1.615 nan 8.290 nan 0.000 0.528 64 A N -1.429 121.400 122.820 0.014 0.000 2.609 64 A HA 0.841 5.161 4.320 0.000 0.000 0.291 64 A C 0.705 178.223 177.584 -0.110 0.000 1.096 64 A CA 0.482 52.523 52.037 0.007 0.000 0.684 64 A CB 0.803 19.802 19.000 -0.002 0.000 1.282 64 A HN 0.795 nan 8.150 nan 0.000 0.412 65 M N 0.517 120.046 119.600 -0.118 0.000 2.175 65 M HA -0.025 4.455 4.480 0.000 0.000 0.264 65 M C -0.080 176.035 176.300 -0.308 0.000 1.063 65 M CA 1.335 56.531 55.300 -0.174 0.000 1.119 65 M CB -0.102 32.444 32.600 -0.090 0.000 1.377 65 M HN 0.710 nan 8.290 nan 0.000 0.415 66 N N 1.450 119.934 118.700 -0.360 0.000 2.417 66 N HA 0.166 4.906 4.740 0.000 0.000 0.300 66 N C -0.696 174.554 175.510 -0.432 0.000 1.102 66 N CA -0.263 52.534 53.050 -0.421 0.000 0.886 66 N CB 1.054 39.289 38.487 -0.419 0.000 1.203 66 N HN 0.180 nan 8.380 nan 0.000 0.496 67 N N 1.300 119.638 118.700 -0.604 0.000 2.738 67 N HA -0.165 4.575 4.740 0.000 0.000 0.249 67 N C -1.277 173.747 175.510 -0.809 0.000 1.047 67 N CA 1.161 53.897 53.050 -0.523 0.000 0.707 67 N CB -1.034 37.478 38.487 0.043 0.000 0.937 67 N HN 0.769 nan 8.380 nan 0.000 0.545 68 D N -1.825 117.646 120.400 -1.548 0.000 2.609 68 D HA 0.262 4.902 4.640 0.000 0.000 0.239 68 D C -0.335 174.930 176.300 -1.725 0.000 1.229 68 D CA -0.801 52.318 54.000 -1.469 0.000 0.808 68 D CB 0.564 40.971 40.800 -0.656 0.000 1.448 68 D HN -0.038 nan 8.370 nan 0.000 0.433 69 L N 0.476 120.507 121.223 -1.985 0.000 2.462 69 L HA 0.293 4.633 4.340 0.000 0.000 0.272 69 L C -0.794 175.725 176.870 -0.585 0.000 1.166 69 L CA 0.288 54.438 54.840 -1.149 0.000 0.880 69 L CB -0.216 41.069 42.059 -1.290 0.000 1.142 69 L HN 0.367 nan 8.230 nan 0.000 0.473 70 L N 5.992 127.022 121.223 -0.322 0.000 2.334 70 L HA 0.556 4.896 4.340 0.000 0.000 0.273 70 L C -0.707 176.175 176.870 0.019 0.000 1.013 70 L CA -0.786 53.994 54.840 -0.100 0.000 0.816 70 L CB 1.464 43.491 42.059 -0.053 0.000 1.278 70 L HN 0.455 nan 8.230 nan 0.000 0.431 71 L N 3.012 124.314 121.223 0.130 0.000 2.322 71 L HA 0.699 5.039 4.340 0.000 0.000 0.281 71 L C -0.759 176.235 176.870 0.207 0.000 1.014 71 L CA -0.828 54.117 54.840 0.175 0.000 0.815 71 L CB 2.041 44.241 42.059 0.235 0.000 1.247 71 L HN 0.286 nan 8.230 nan 0.000 0.421 72 V N 1.920 121.899 119.914 0.107 0.000 2.656 72 V HA 0.905 5.026 4.120 0.000 0.000 0.307 72 V C -0.219 175.765 176.094 -0.183 0.000 1.051 72 V CA -0.445 61.908 62.300 0.089 0.000 0.893 72 V CB 1.768 33.651 31.823 0.101 0.000 0.999 72 V HN 0.920 nan 8.190 nan 0.000 0.426 73 A N 3.787 126.527 122.820 -0.134 0.000 2.587 73 A HA 1.031 5.351 4.320 0.000 0.000 0.293 73 A C -1.900 175.529 177.584 -0.258 0.000 1.087 73 A CA -0.631 51.028 52.037 -0.630 0.000 0.692 73 A CB 1.856 20.098 19.000 -1.264 0.000 1.291 73 A HN 1.507 nan 8.150 nan 0.000 0.407 74 W N -0.876 120.015 121.300 -0.681 0.000 3.146 74 W HA 0.746 5.406 4.660 0.000 0.000 0.319 74 W C -0.329 175.550 176.519 -1.066 0.000 1.258 74 W CA -0.572 56.265 57.345 -0.848 0.000 1.189 74 W CB 0.963 30.180 29.460 -0.405 0.000 1.412 74 W HN 1.210 nan 8.180 nan 0.000 0.567 75 A N 2.386 124.570 122.820 -1.061 0.000 2.363 75 A HA 0.474 4.794 4.320 0.000 0.000 0.270 75 A C -0.634 176.841 177.584 -0.182 0.000 1.121 75 A CA -0.397 51.221 52.037 -0.698 0.000 0.800 75 A CB 0.388 18.949 19.000 -0.732 0.000 1.052 75 A HN 0.646 nan 8.150 nan 0.000 0.493 76 N N 1.600 120.228 118.700 -0.120 0.000 2.746 76 N HA 0.481 5.222 4.740 0.000 0.000 0.250 76 N C 0.601 176.089 175.510 -0.037 0.000 1.146 76 N CA 1.013 54.061 53.050 -0.003 0.000 0.828 76 N CB 0.466 38.995 38.487 0.070 0.000 1.158 76 N HN 1.341 nan 8.380 nan 0.000 0.519 77 G N 3.128 111.909 108.800 -0.032 0.000 2.543 77 G HA2 -0.363 3.597 3.960 0.000 0.000 0.286 77 G HA3 -0.363 3.597 3.960 0.000 0.000 0.286 77 G C 0.342 175.228 174.900 -0.022 0.000 1.153 77 G CA 0.351 45.439 45.100 -0.019 0.000 0.968 77 G HN 0.713 nan 8.290 nan 0.000 0.544 78 N N 1.989 120.680 118.700 -0.016 0.000 2.251 78 N HA 0.111 4.851 4.740 0.000 0.000 0.217 78 N C 0.449 175.949 175.510 -0.016 0.000 1.124 78 N CA 0.870 53.918 53.050 -0.003 0.000 0.843 78 N CB 0.451 38.942 38.487 0.007 0.000 1.024 78 N HN 0.965 nan 8.380 nan 0.000 0.501 79 Q N 0.107 119.874 119.800 -0.055 0.000 2.397 79 Q HA 0.486 4.826 4.340 0.000 0.000 0.275 79 Q C -0.928 174.959 176.000 -0.188 0.000 1.090 79 Q CA -0.958 54.795 55.803 -0.084 0.000 0.809 79 Q CB 1.918 30.609 28.738 -0.078 0.000 1.362 79 Q HN -0.112 nan 8.270 nan 0.000 0.431 80 I N 2.042 122.482 120.570 -0.217 0.000 2.441 80 I HA 0.227 4.397 4.170 0.000 0.000 0.287 80 I C -0.143 175.655 176.117 -0.531 0.000 1.049 80 I CA -0.662 60.368 61.300 -0.450 0.000 1.381 80 I CB 1.188 38.926 38.000 -0.438 0.000 1.409 80 I HN 0.478 nan 8.210 nan 0.000 0.523 81 V N 6.406 125.821 119.914 -0.831 0.000 2.398 81 V HA 0.556 4.677 4.120 0.000 0.000 0.286 81 V C 0.219 175.563 176.094 -1.250 0.000 1.026 81 V CA -0.279 61.447 62.300 -0.956 0.000 0.868 81 V CB 1.563 32.746 31.823 -1.067 0.000 0.982 81 V HN 0.979 nan 8.190 nan 0.000 0.443 82 S N 3.234 118.423 115.700 -0.851 0.000 2.618 82 S HA 0.957 5.427 4.470 0.000 0.000 0.277 82 S C -0.671 173.688 174.600 -0.403 0.000 1.138 82 S CA -0.442 57.294 58.200 -0.775 0.000 0.844 82 S CB 2.385 65.122 63.200 -0.772 0.000 1.127 82 S HN 1.134 nan 8.310 nan 0.000 0.474 83 S N -0.157 115.390 115.700 -0.254 0.000 2.565 83 S HA 0.735 5.206 4.470 0.000 0.000 0.269 83 S C -0.727 173.884 174.600 0.020 0.000 1.153 83 S CA -0.648 57.508 58.200 -0.075 0.000 0.835 83 S CB 0.961 64.135 63.200 -0.044 0.000 1.122 83 S HN 1.462 nan 8.310 nan 0.000 0.462 84 T N 0.569 115.170 114.554 0.078 0.000 2.799 84 T HA 0.766 5.116 4.350 0.000 0.000 0.286 84 T C -0.245 174.548 174.700 0.156 0.000 0.973 84 T CA -0.827 61.336 62.100 0.105 0.000 1.035 84 T CB 0.528 69.483 68.868 0.144 0.000 0.932 84 T HN 0.754 nan 8.240 nan 0.000 0.469 85 R N 1.636 122.212 120.500 0.128 0.000 2.885 85 R HA 0.578 4.918 4.340 0.000 0.000 0.260 85 R C -1.522 174.912 176.300 0.222 0.000 1.107 85 R CA -0.984 55.225 56.100 0.182 0.000 0.978 85 R CB 2.104 32.484 30.300 0.133 0.000 1.227 85 R HN 0.747 nan 8.270 nan 0.000 0.473 86 W N -0.218 121.087 121.300 0.008 0.000 3.296 86 W HA 0.630 5.290 4.660 0.000 0.000 0.314 86 W C -2.041 174.461 176.519 -0.029 0.000 1.238 86 W CA -0.336 56.996 57.345 -0.021 0.000 1.193 86 W CB 2.367 31.866 29.460 0.065 0.000 1.383 86 W HN 0.688 nan 8.180 nan 0.000 0.545 87 A N 1.864 124.596 122.820 -0.147 0.000 2.393 87 A HA 0.590 4.910 4.320 0.000 0.000 0.306 87 A C 0.281 177.832 177.584 -0.054 0.000 1.050 87 A CA -0.013 51.997 52.037 -0.046 0.000 0.724 87 A CB 1.583 20.509 19.000 -0.123 0.000 1.248 87 A HN 0.566 nan 8.150 nan 0.000 0.424 88 T N -0.764 113.830 114.554 0.067 0.000 3.014 88 T HA 0.487 4.837 4.350 0.000 0.000 0.250 88 T C 0.884 175.550 174.700 -0.056 0.000 1.060 88 T CA 0.726 62.871 62.100 0.076 0.000 1.040 88 T CB 0.189 69.141 68.868 0.139 0.000 0.971 88 T HN 1.376 nan 8.240 nan 0.000 0.497 89 G N -0.401 108.340 108.800 -0.098 0.000 2.921 89 G HA2 0.508 4.468 3.960 0.000 0.000 0.291 89 G HA3 0.508 4.468 3.960 0.000 0.000 0.291 89 G C -1.531 173.244 174.900 -0.209 0.000 1.370 89 G CA -1.096 43.909 45.100 -0.158 0.000 0.847 89 G HN 0.147 nan 8.290 nan 0.000 0.532 90 Y N 1.115 121.413 120.300 -0.003 0.000 2.851 90 Y HA 0.385 4.935 4.550 0.000 0.000 0.369 90 Y C 0.946 176.839 175.900 -0.011 0.000 1.226 90 Y CA -0.296 57.800 58.100 -0.006 0.000 1.949 90 Y CB -0.548 37.911 38.460 -0.002 0.000 2.059 90 Y HN 0.421 nan 8.280 nan 0.000 0.420 91 V N -2.327 117.623 119.914 0.060 0.000 3.167 91 V HA 0.465 4.585 4.120 0.000 0.000 0.310 91 V C -0.173 175.901 176.094 -0.033 0.000 1.207 91 V CA -1.916 60.395 62.300 0.019 0.000 1.059 91 V CB 1.539 33.365 31.823 0.004 0.000 1.079 91 V HN 0.067 nan 8.190 nan 0.000 0.446 92 Q N 2.050 121.792 119.800 -0.097 0.000 3.113 92 Q HA 0.062 4.402 4.340 0.000 0.000 0.355 92 Q C -2.371 173.536 176.000 -0.155 0.000 1.078 92 Q CA 0.137 55.813 55.803 -0.210 0.000 1.197 92 Q CB -0.556 28.027 28.738 -0.257 0.000 0.954 92 Q HN 0.666 nan 8.270 nan 0.000 0.415 93 P HA 0.037 nan 4.420 nan 0.000 0.265 93 P C -0.941 176.329 177.300 -0.050 0.000 1.193 93 P CA 0.059 63.136 63.100 -0.039 0.000 0.765 93 P CB 0.882 32.594 31.700 0.020 0.000 0.823 94 T N -0.769 113.803 114.554 0.030 0.000 2.927 94 T HA 0.731 5.082 4.350 0.000 0.000 0.286 94 T C -0.119 174.640 174.700 0.099 0.000 1.040 94 T CA -1.130 60.989 62.100 0.032 0.000 1.010 94 T CB 1.033 69.912 68.868 0.017 0.000 1.177 94 T HN 0.322 nan 8.240 nan 0.000 0.546 95 A N 0.877 123.742 122.820 0.076 0.000 2.546 95 A HA 0.338 4.658 4.320 0.000 0.000 0.243 95 A C -0.174 177.500 177.584 0.149 0.000 1.063 95 A CA -0.294 51.806 52.037 0.106 0.000 0.757 95 A CB -0.805 18.229 19.000 0.057 0.000 0.991 95 A HN 0.805 nan 8.150 nan 0.000 0.503 96 Y N 2.816 123.155 120.300 0.064 0.000 2.610 96 Y HA 0.182 4.732 4.550 0.000 0.000 0.332 96 Y C 1.686 177.573 175.900 -0.023 0.000 1.201 96 Y CA 0.928 59.059 58.100 0.051 0.000 1.465 96 Y CB 0.690 39.208 38.460 0.096 0.000 1.283 96 Y HN 0.752 nan 8.280 nan 0.000 0.563 97 T N 1.524 115.723 114.554 -0.592 0.000 3.086 97 T HA 0.352 4.702 4.350 0.000 0.000 0.250 97 T C 0.862 175.135 174.700 -0.713 0.000 1.074 97 T CA 0.176 61.962 62.100 -0.523 0.000 0.988 97 T CB -0.339 68.299 68.868 -0.383 0.000 0.988 97 T HN 0.711 nan 8.240 nan 0.000 0.530 98 G N 0.751 108.667 108.800 -1.472 0.000 2.532 98 G HA2 0.489 4.450 3.960 0.000 0.000 0.291 98 G HA3 0.489 4.450 3.960 0.000 0.000 0.291 98 G C -0.752 173.900 174.900 -0.413 0.000 1.349 98 G CA -0.653 43.900 45.100 -0.913 0.000 1.038 98 G HN 0.230 nan 8.290 nan 0.000 0.518 99 T N 0.650 115.187 114.554 -0.029 0.000 2.727 99 T HA 0.583 4.933 4.350 0.000 0.000 0.298 99 T C -0.002 174.865 174.700 0.279 0.000 0.942 99 T CA 0.290 62.453 62.100 0.105 0.000 0.997 99 T CB 0.756 69.672 68.868 0.079 0.000 0.917 99 T HN 0.944 nan 8.240 nan 0.000 0.487 100 A N 3.169 126.158 122.820 0.282 0.000 2.488 100 A HA 0.677 4.998 4.320 0.000 0.000 0.295 100 A C -0.254 177.440 177.584 0.183 0.000 1.045 100 A CA -0.891 51.313 52.037 0.279 0.000 0.703 100 A CB 1.415 20.629 19.000 0.357 0.000 1.271 100 A HN 0.571 nan 8.150 nan 0.000 0.400 101 T N 2.946 117.581 114.554 0.135 0.000 2.791 101 T HA 0.518 4.868 4.350 0.000 0.000 0.288 101 T C -0.474 174.284 174.700 0.096 0.000 0.999 101 T CA -0.154 62.009 62.100 0.105 0.000 0.952 101 T CB 0.612 69.532 68.868 0.086 0.000 0.938 101 T HN 0.484 nan 8.240 nan 0.000 0.444 102 L N 3.610 124.898 121.223 0.109 0.000 2.257 102 L HA 0.431 4.772 4.340 0.000 0.000 0.290 102 L C 0.021 176.982 176.870 0.151 0.000 1.044 102 L CA -0.372 54.548 54.840 0.134 0.000 0.810 102 L CB 1.055 43.211 42.059 0.161 0.000 1.193 102 L HN 0.638 nan 8.230 nan 0.000 0.425 103 T N 1.266 115.914 114.554 0.157 0.000 2.786 103 T HA 0.222 4.572 4.350 0.000 0.000 0.283 103 T C 0.058 174.878 174.700 0.199 0.000 0.992 103 T CA -0.434 61.754 62.100 0.148 0.000 0.954 103 T CB 1.325 70.251 68.868 0.095 0.000 0.934 103 T HN 0.397 nan 8.240 nan 0.000 0.440 104 T N 5.037 119.737 114.554 0.244 0.000 2.799 104 T HA 0.281 4.632 4.350 0.000 0.000 0.296 104 T C 0.556 175.353 174.700 0.163 0.000 0.947 104 T CA -0.197 62.078 62.100 0.291 0.000 1.141 104 T CB -0.105 68.963 68.868 0.334 0.000 0.891 104 T HN 0.308 nan 8.240 nan 0.000 0.533 105 L N 6.211 127.504 121.223 0.116 0.000 2.439 105 L HA 0.294 4.635 4.340 0.000 0.000 0.259 105 L C -0.945 175.969 176.870 0.074 0.000 1.129 105 L CA -2.251 52.636 54.840 0.078 0.000 0.803 105 L CB 0.778 42.873 42.059 0.059 0.000 1.161 105 L HN 0.385 nan 8.230 nan 0.000 0.462 106 P HA -0.083 nan 4.420 nan 0.000 0.230 106 P C 0.631 177.938 177.300 0.012 0.000 1.158 106 P CA 0.802 63.926 63.100 0.040 0.000 0.769 106 P CB 0.251 31.970 31.700 0.032 0.000 0.807 107 E N -0.729 119.457 120.200 -0.024 0.000 2.516 107 E HA -0.012 4.338 4.350 0.000 0.000 0.199 107 E C 0.312 176.885 176.600 -0.045 0.000 1.069 107 E CA 0.446 56.786 56.400 -0.100 0.000 0.876 107 E CB -0.974 28.561 29.700 -0.274 0.000 0.843 107 E HN 0.157 nan 8.360 nan 0.000 0.530 108 T N 1.726 116.302 114.554 0.037 0.000 2.853 108 T HA 0.153 4.503 4.350 0.000 0.000 0.298 108 T C 0.070 174.831 174.700 0.101 0.000 0.978 108 T CA 0.175 62.347 62.100 0.119 0.000 1.152 108 T CB 0.461 69.457 68.868 0.214 0.000 0.914 108 T HN 0.142 nan 8.240 nan 0.000 0.539 109 T N 1.870 116.492 114.554 0.113 0.000 2.876 109 T HA 0.751 5.101 4.350 0.000 0.000 0.289 109 T C -0.431 174.359 174.700 0.150 0.000 1.014 109 T CA -0.895 61.261 62.100 0.094 0.000 0.986 109 T CB 1.190 70.088 68.868 0.049 0.000 1.021 109 T HN 0.433 nan 8.240 nan 0.000 0.458 110 I N 3.202 123.850 120.570 0.129 0.000 2.466 110 I HA 0.481 4.652 4.170 0.000 0.000 0.289 110 I C -0.518 175.670 176.117 0.119 0.000 1.026 110 I CA -0.832 60.564 61.300 0.160 0.000 1.078 110 I CB 1.824 39.901 38.000 0.127 0.000 1.249 110 I HN 0.889 nan 8.210 nan 0.000 0.429 111 N N 2.241 121.022 118.700 0.135 0.000 3.513 111 N HA 0.272 5.013 4.740 0.000 0.000 0.351 111 N C 0.514 176.082 175.510 0.097 0.000 1.624 111 N CA -0.348 52.760 53.050 0.097 0.000 0.712 111 N CB 0.204 38.741 38.487 0.084 0.000 2.106 111 N HN 0.355 nan 8.380 nan 0.000 0.649 112 S N -2.264 113.481 115.700 0.074 0.000 2.461 112 S HA -0.059 4.411 4.470 0.000 0.000 0.228 112 S C 1.158 175.787 174.600 0.047 0.000 1.005 112 S CA 1.393 59.626 58.200 0.056 0.000 0.942 112 S CB -1.125 62.099 63.200 0.039 0.000 0.776 112 S HN 0.840 nan 8.310 nan 0.000 0.514 113 T N -2.607 111.987 114.554 0.066 0.000 2.959 113 T HA 0.383 4.733 4.350 0.000 0.000 0.254 113 T C 0.014 174.578 174.700 -0.226 0.000 1.003 113 T CA -0.221 61.855 62.100 -0.039 0.000 0.950 113 T CB -0.072 68.812 68.868 0.028 0.000 1.090 113 T HN 0.491 nan 8.240 nan 0.000 0.503 114 H N -0.054 119.039 119.070 0.040 0.000 3.012 114 H HA 0.564 5.120 4.556 0.001 0.000 0.367 114 H C -1.339 174.068 175.328 0.131 0.000 1.211 114 H CA -1.409 54.645 56.048 0.010 0.000 1.139 114 H CB 1.104 30.826 29.762 -0.067 0.000 1.838 114 H HN 0.366 nan 8.280 nan 0.000 0.550 115 W N 1.463 122.846 121.300 0.138 0.000 2.529 115 W HA 0.602 5.262 4.660 0.000 0.000 0.321 115 W C -1.195 175.390 176.519 0.109 0.000 1.047 115 W CA -1.062 56.343 57.345 0.100 0.000 1.216 115 W CB 1.232 30.734 29.460 0.069 0.000 1.357 115 W HN 0.491 nan 8.180 nan 0.000 0.489 116 K N 3.726 124.310 120.400 0.306 0.000 2.521 116 K HA 0.195 4.516 4.320 0.000 0.000 0.248 116 K C -1.537 175.270 176.600 0.345 0.000 0.978 116 K CA -0.459 55.937 56.287 0.181 0.000 0.947 116 K CB 1.018 33.542 32.500 0.040 0.000 1.165 116 K HN 0.475 nan 8.250 nan 0.000 0.445 117 W N 5.991 127.431 121.300 0.232 0.000 2.342 117 W HA 0.319 4.979 4.660 0.000 0.000 0.310 117 W C -1.285 175.375 176.519 0.234 0.000 1.128 117 W CA -0.664 56.851 57.345 0.283 0.000 1.322 117 W CB 0.694 30.409 29.460 0.425 0.000 1.251 117 W HN 0.150 nan 8.180 nan 0.000 0.439 118 V N 9.569 129.507 119.914 0.039 0.000 2.370 118 V HA 0.497 4.617 4.120 0.000 0.000 0.283 118 V C -0.286 175.658 176.094 -0.251 0.000 1.023 118 V CA -0.642 61.555 62.300 -0.172 0.000 0.857 118 V CB 0.115 31.891 31.823 -0.077 0.000 0.985 118 V HN 0.298 nan 8.190 nan 0.000 0.443 119 F N 2.271 121.923 119.950 -0.497 0.000 2.613 119 F HA 0.801 5.329 4.527 0.001 0.000 0.314 119 F C -0.617 175.031 175.800 -0.254 0.000 1.075 119 F CA -1.420 56.301 58.000 -0.465 0.000 0.945 119 F CB 1.743 40.184 39.000 -0.932 0.000 1.310 119 F HN 0.386 nan 8.300 nan 0.000 0.467 120 R N 1.491 121.989 120.500 -0.003 0.000 2.393 120 R HA 0.673 5.013 4.340 0.000 0.000 0.310 120 R C -1.928 174.389 176.300 0.029 0.000 0.968 120 R CA -0.527 55.547 56.100 -0.043 0.000 0.867 120 R CB 1.500 31.794 30.300 -0.010 0.000 1.124 120 R HN 1.011 nan 8.270 nan 0.000 0.450 121 C N 5.097 124.296 119.300 -0.168 0.000 2.335 121 C HA 0.375 4.835 4.460 0.000 0.000 0.318 121 C C -0.639 174.244 174.990 -0.179 0.000 1.150 121 C CA -0.422 58.461 59.018 -0.225 0.000 1.466 121 C CB 0.816 28.195 27.740 -0.601 0.000 2.024 121 C HN 0.821 nan 8.230 nan 0.000 0.429 122 Q N 2.242 122.037 119.800 -0.008 0.000 2.241 122 Q HA 0.502 4.842 4.340 0.000 0.000 0.254 122 Q C 0.949 177.015 176.000 0.110 0.000 0.917 122 Q CA 0.394 56.229 55.803 0.054 0.000 0.919 122 Q CB 1.618 30.398 28.738 0.071 0.000 1.237 122 Q HN 1.084 nan 8.270 nan 0.000 0.434 123 G N 1.300 110.185 108.800 0.142 0.000 2.147 123 G HA2 -0.274 3.686 3.960 0.000 0.000 0.244 123 G HA3 -0.274 3.686 3.960 0.000 0.000 0.244 123 G C 0.397 175.472 174.900 0.292 0.000 1.005 123 G CA 0.141 45.361 45.100 0.201 0.000 0.713 123 G HN 0.722 nan 8.290 nan 0.000 0.515 124 C N 0.131 119.608 119.300 0.295 0.000 2.926 124 C HA 0.338 4.798 4.460 0.000 0.000 0.272 124 C C 2.574 177.953 174.990 0.650 0.000 1.249 124 C CA 1.260 60.557 59.018 0.466 0.000 1.691 124 C CB -0.684 27.262 27.740 0.344 0.000 1.983 124 C HN 0.843 nan 8.230 nan 0.000 0.615 125 T N -2.348 112.440 114.554 0.389 0.000 3.044 125 T HA 0.145 4.496 4.350 0.000 0.000 0.250 125 T C 0.176 174.726 174.700 -0.251 0.000 1.081 125 T CA 0.476 62.661 62.100 0.142 0.000 1.040 125 T CB 0.091 69.038 68.868 0.131 0.000 0.962 125 T HN 0.550 nan 8.240 nan 0.000 0.506 126 E N 0.679 120.787 120.200 -0.153 0.000 2.246 126 E HA 0.419 4.769 4.350 0.000 0.000 0.266 126 E C -1.185 175.435 176.600 0.034 0.000 0.880 126 E CA -0.980 55.273 56.400 -0.245 0.000 0.762 126 E CB 1.375 31.037 29.700 -0.062 0.000 1.180 126 E HN 0.309 nan 8.360 nan 0.000 0.416 127 W N 1.828 123.248 121.300 0.200 0.000 2.655 127 W HA 0.197 4.858 4.660 0.000 0.000 0.358 127 W C 1.131 177.779 176.519 0.215 0.000 1.100 127 W CA -1.082 56.441 57.345 0.296 0.000 1.195 127 W CB 0.215 29.926 29.460 0.419 0.000 1.403 127 W HN 0.519 nan 8.180 nan 0.000 0.589 128 N N 0.946 119.910 118.700 0.441 0.000 2.434 128 N HA -0.156 4.584 4.740 0.000 0.000 0.196 128 N C 0.234 175.779 175.510 0.059 0.000 1.183 128 N CA 0.371 53.505 53.050 0.140 0.000 0.849 128 N CB -0.734 37.728 38.487 -0.042 0.000 0.992 128 N HN 0.437 nan 8.380 nan 0.000 0.460 129 N N -0.695 118.095 118.700 0.151 0.000 2.236 129 N HA 0.125 4.865 4.740 0.000 0.000 0.196 129 N C 1.076 176.680 175.510 0.158 0.000 1.114 129 N CA 0.562 53.689 53.050 0.128 0.000 0.859 129 N CB -0.078 38.540 38.487 0.217 0.000 0.982 129 N HN 0.259 nan 8.380 nan 0.000 0.493 130 G N -1.168 107.729 108.800 0.162 0.000 2.175 130 G HA2 -0.172 3.788 3.960 0.000 0.000 0.244 130 G HA3 -0.172 3.788 3.960 0.000 0.000 0.244 130 G C 0.364 175.316 174.900 0.086 0.000 0.982 130 G CA 0.027 45.187 45.100 0.100 0.000 0.641 130 G HN 0.775 nan 8.290 nan 0.000 0.527 131 G N -0.877 108.035 108.800 0.186 0.000 2.532 131 G HA2 0.920 4.880 3.960 0.000 0.000 0.291 131 G HA3 0.920 4.880 3.960 0.000 0.000 0.291 131 G C 0.513 175.173 174.900 -0.400 0.000 1.349 131 G CA 0.542 45.689 45.100 0.078 0.000 1.038 131 G HN 1.761 nan 8.290 nan 0.000 0.518 132 G N -1.645 106.584 108.800 -0.950 0.000 2.345 132 G HA2 0.441 4.401 3.960 0.000 0.000 0.285 132 G HA3 0.441 4.401 3.960 0.000 0.000 0.285 132 G C -1.000 173.338 174.900 -0.937 0.000 1.297 132 G CA -0.300 43.778 45.100 -1.703 0.000 0.875 132 G HN 1.234 nan 8.290 nan 0.000 0.506 133 I N -1.757 118.427 120.570 -0.644 0.000 2.648 133 I HA 0.724 4.894 4.170 0.000 0.000 0.304 133 I C -1.219 174.693 176.117 -0.343 0.000 1.009 133 I CA -0.938 60.135 61.300 -0.379 0.000 1.114 133 I CB 2.222 39.986 38.000 -0.394 0.000 1.293 133 I HN 0.345 nan 8.210 nan 0.000 0.449 134 D N 4.255 124.494 120.400 -0.269 0.000 2.412 134 D HA 0.215 4.856 4.640 0.000 0.000 0.224 134 D C 0.807 176.939 176.300 -0.280 0.000 1.093 134 D CA -0.636 53.237 54.000 -0.211 0.000 0.850 134 D CB 1.836 42.573 40.800 -0.105 0.000 1.046 134 D HN 0.519 nan 8.370 nan 0.000 0.507 135 V N 1.997 121.715 119.914 -0.328 0.000 3.510 135 V HA 0.030 4.151 4.120 0.000 0.000 0.270 135 V C 1.393 177.465 176.094 -0.036 0.000 1.201 135 V CA 1.375 63.438 62.300 -0.394 0.000 1.166 135 V CB -1.048 30.545 31.823 -0.384 0.000 0.825 135 V HN 0.641 nan 8.190 nan 0.000 0.484 136 T N -2.299 112.228 114.554 -0.045 0.000 3.069 136 T HA 0.314 4.664 4.350 0.000 0.000 0.252 136 T C 0.856 175.569 174.700 0.021 0.000 1.053 136 T CA 0.508 62.599 62.100 -0.015 0.000 0.964 136 T CB -0.003 68.829 68.868 -0.059 0.000 1.005 136 T HN 0.827 nan 8.240 nan 0.000 0.532 137 S N 0.353 116.084 115.700 0.052 0.000 2.998 137 S HA 0.703 5.173 4.470 0.000 0.000 0.307 137 S C -1.376 173.285 174.600 0.103 0.000 1.063 137 S CA -0.907 57.327 58.200 0.057 0.000 0.895 137 S CB 1.234 64.448 63.200 0.025 0.000 1.362 137 S HN 0.169 nan 8.310 nan 0.000 0.657 138 Q N -0.219 119.609 119.800 0.047 0.000 2.256 138 Q HA 0.794 5.135 4.340 0.000 0.000 0.257 138 Q C 0.139 176.140 176.000 0.001 0.000 0.936 138 Q CA 0.083 55.879 55.803 -0.013 0.000 0.903 138 Q CB 1.563 30.286 28.738 -0.025 0.000 1.263 138 Q HN 0.995 nan 8.270 nan 0.000 0.440 139 G N -0.212 108.527 108.800 -0.103 0.000 2.870 139 G HA2 0.692 4.652 3.960 0.000 0.000 0.299 139 G HA3 0.692 4.652 3.960 0.000 0.000 0.299 139 G C -1.540 173.277 174.900 -0.139 0.000 1.324 139 G CA -0.602 44.482 45.100 -0.027 0.000 0.808 139 G HN 0.400 nan 8.290 nan 0.000 0.535 140 V N 0.389 120.248 119.914 -0.092 0.000 2.588 140 V HA 0.582 4.702 4.120 0.000 0.000 0.304 140 V C -0.309 175.667 176.094 -0.197 0.000 1.042 140 V CA -0.506 61.706 62.300 -0.147 0.000 0.877 140 V CB 1.443 33.227 31.823 -0.065 0.000 0.996 140 V HN 0.585 nan 8.190 nan 0.000 0.425 141 L N 3.300 124.241 121.223 -0.470 0.000 2.334 141 L HA 0.983 5.323 4.340 0.000 0.000 0.270 141 L C 0.151 176.751 176.870 -0.451 0.000 1.018 141 L CA -0.462 54.048 54.840 -0.550 0.000 0.811 141 L CB 2.012 43.465 42.059 -1.009 0.000 1.271 141 L HN 0.793 nan 8.230 nan 0.000 0.443 142 A N 1.066 123.731 122.820 -0.258 0.000 2.515 142 A HA 0.805 5.125 4.320 0.000 0.000 0.296 142 A C -1.863 175.638 177.584 -0.139 0.000 1.094 142 A CA -0.562 51.288 52.037 -0.313 0.000 0.718 142 A CB 1.639 20.408 19.000 -0.386 0.000 1.307 142 A HN 0.756 nan 8.150 nan 0.000 0.408 143 W N -0.575 120.606 121.300 -0.199 0.000 2.962 143 W HA 0.826 5.487 4.660 0.001 0.000 0.341 143 W C -0.651 175.849 176.519 -0.031 0.000 1.155 143 W CA -0.776 56.503 57.345 -0.109 0.000 1.165 143 W CB 1.552 30.771 29.460 -0.402 0.000 1.435 143 W HN 1.202 nan 8.180 nan 0.000 0.546 144 A N 2.319 125.420 122.820 0.468 0.000 2.414 144 A HA 0.825 5.145 4.320 0.000 0.000 0.306 144 A C -2.374 175.440 177.584 0.384 0.000 1.054 144 A CA -0.674 51.544 52.037 0.301 0.000 0.724 144 A CB 2.126 21.261 19.000 0.225 0.000 1.267 144 A HN 0.673 nan 8.150 nan 0.000 0.418 145 F N 1.631 121.598 119.950 0.027 0.000 2.551 145 F HA 0.755 5.282 4.527 0.000 0.000 0.316 145 F C -0.106 175.315 175.800 -0.631 0.000 1.089 145 F CA -0.155 57.676 58.000 -0.282 0.000 0.915 145 F CB 2.142 40.993 39.000 -0.248 0.000 1.186 145 F HN 0.596 nan 8.300 nan 0.000 0.456 146 S N 2.983 117.668 115.700 -1.692 0.000 2.549 146 S HA 0.339 4.809 4.470 0.000 0.000 0.280 146 S C -0.610 173.174 174.600 -1.359 0.000 1.109 146 S CA -0.767 56.626 58.200 -1.345 0.000 0.905 146 S CB 1.069 63.472 63.200 -1.330 0.000 1.081 146 S HN 0.787 nan 8.310 nan 0.000 0.477 147 N N 2.495 120.801 118.700 -0.657 0.000 2.273 147 N HA 0.151 4.891 4.740 0.000 0.000 0.231 147 N C -0.783 174.625 175.510 -0.171 0.000 1.134 147 N CA -0.112 52.736 53.050 -0.336 0.000 0.856 147 N CB 0.336 38.834 38.487 0.017 0.000 1.068 147 N HN 0.226 nan 8.380 nan 0.000 0.510 148 V N 0.840 120.642 119.914 -0.186 0.000 2.448 148 V HA 0.677 4.797 4.120 0.000 0.000 0.295 148 V C 0.483 176.554 176.094 -0.039 0.000 1.025 148 V CA -1.392 60.868 62.300 -0.067 0.000 0.859 148 V CB 1.052 32.871 31.823 -0.006 0.000 0.988 148 V HN 0.415 nan 8.190 nan 0.000 0.431 149 A N 4.551 127.339 122.820 -0.054 0.000 2.507 149 A HA 0.430 4.751 4.320 0.000 0.000 0.235 149 A C 0.508 178.022 177.584 -0.118 0.000 1.070 149 A CA 0.200 52.176 52.037 -0.102 0.000 0.768 149 A CB 0.226 19.159 19.000 -0.111 0.000 1.011 149 A HN 1.498 nan 8.150 nan 0.000 0.502 150 V N 0.083 119.803 119.914 -0.323 0.000 3.237 150 V HA 0.123 4.243 4.120 0.000 0.000 0.305 150 V C 0.758 176.697 176.094 -0.258 0.000 1.096 150 V CA 0.359 62.411 62.300 -0.413 0.000 1.130 150 V CB 0.270 31.444 31.823 -1.082 0.000 1.048 150 V HN 0.829 nan 8.190 nan 0.000 0.484 151 D N 0.778 121.078 120.400 -0.166 0.000 2.178 151 D HA -0.018 4.622 4.640 0.000 0.000 0.202 151 D C 0.560 176.796 176.300 -0.106 0.000 0.974 151 D CA 2.156 56.092 54.000 -0.107 0.000 0.841 151 D CB 0.023 40.774 40.800 -0.081 0.000 0.953 151 D HN 0.925 nan 8.370 nan 0.000 0.478 152 D N -1.368 118.957 120.400 -0.125 0.000 2.381 152 D HA 0.157 4.797 4.640 0.000 0.000 0.245 152 D C -2.259 174.023 176.300 -0.030 0.000 1.297 152 D CA -1.807 52.156 54.000 -0.062 0.000 0.931 152 D CB 1.499 42.285 40.800 -0.024 0.000 1.334 152 D HN -0.223 nan 8.370 nan 0.000 0.535 153 P HA -0.102 nan 4.420 nan 0.000 0.219 153 P C 1.190 178.676 177.300 0.311 0.000 1.146 153 P CA 0.914 64.047 63.100 0.055 0.000 0.808 153 P CB 0.216 31.900 31.700 -0.027 0.000 0.779 154 S N -2.564 113.223 115.700 0.146 0.000 2.561 154 S HA -0.020 4.450 4.470 0.000 0.000 0.225 154 S C 0.794 175.461 174.600 0.111 0.000 0.977 154 S CA 0.107 58.373 58.200 0.109 0.000 0.926 154 S CB -0.711 62.518 63.200 0.048 0.000 0.769 154 S HN 0.019 nan 8.310 nan 0.000 0.533 155 D N 2.253 122.749 120.400 0.159 0.000 2.274 155 D HA 0.388 5.028 4.640 0.000 0.000 0.239 155 D C -2.049 174.391 176.300 0.233 0.000 1.104 155 D CA -2.545 51.538 54.000 0.139 0.000 0.840 155 D CB 1.849 42.708 40.800 0.098 0.000 1.100 155 D HN -0.069 nan 8.370 nan 0.000 0.477 156 P HA -0.082 nan 4.420 nan 0.000 0.220 156 P C 0.617 177.995 177.300 0.130 0.000 1.148 156 P CA 0.881 63.974 63.100 -0.010 0.000 0.803 156 P CB 0.339 31.988 31.700 -0.086 0.000 0.782 157 Q N -0.763 119.116 119.800 0.132 0.000 2.222 157 Q HA 0.141 4.481 4.340 0.000 0.000 0.206 157 Q C 0.460 176.533 176.000 0.121 0.000 0.877 157 Q CA -0.034 55.839 55.803 0.117 0.000 0.958 157 Q CB -0.410 28.358 28.738 0.050 0.000 1.075 157 Q HN 0.124 nan 8.270 nan 0.000 0.483 158 S N 1.578 117.408 115.700 0.218 0.000 2.558 158 S HA 0.033 4.503 4.470 0.000 0.000 0.287 158 S C 0.556 175.144 174.600 -0.020 0.000 1.321 158 S CA 0.044 58.301 58.200 0.094 0.000 1.048 158 S CB 0.483 63.713 63.200 0.050 0.000 0.844 158 S HN 0.466 nan 8.310 nan 0.000 0.512 159 T N 2.055 116.525 114.554 -0.140 0.000 2.788 159 T HA 0.657 5.007 4.350 0.000 0.000 0.287 159 T C -0.228 174.294 174.700 -0.297 0.000 1.007 159 T CA -0.422 61.470 62.100 -0.346 0.000 1.005 159 T CB 0.335 69.054 68.868 -0.249 0.000 1.012 159 T HN 0.797 nan 8.240 nan 0.000 0.530 160 F N -2.823 116.982 119.950 -0.242 0.000 2.877 160 F HA 0.703 5.231 4.527 0.001 0.000 0.319 160 F C -0.717 175.018 175.800 -0.107 0.000 1.174 160 F CA -1.484 56.371 58.000 -0.242 0.000 0.903 160 F CB 0.644 39.353 39.000 -0.485 0.000 1.357 160 F HN 0.598 nan 8.300 nan 0.000 0.472 161 S N -0.466 115.427 115.700 0.322 0.000 2.672 161 S HA 0.301 4.771 4.470 0.000 0.000 0.276 161 S C -0.570 174.266 174.600 0.394 0.000 1.207 161 S CA -0.789 57.553 58.200 0.237 0.000 1.002 161 S CB 1.304 64.604 63.200 0.167 0.000 0.998 161 S HN 0.748 nan 8.310 nan 0.000 0.542 162 E N 1.060 121.375 120.200 0.193 0.000 2.481 162 E HA -0.084 4.266 4.350 0.000 0.000 0.263 162 E C -0.365 176.322 176.600 0.144 0.000 0.992 162 E CA -0.275 56.168 56.400 0.072 0.000 0.938 162 E CB 0.248 29.894 29.700 -0.089 0.000 0.933 162 E HN 0.712 nan 8.360 nan 0.000 0.453 163 H N 1.041 120.384 119.070 0.454 0.000 2.948 163 H HA 0.006 4.562 4.556 0.000 0.000 0.351 163 H C 1.056 176.462 175.328 0.130 0.000 1.079 163 H CA 0.411 56.541 56.048 0.136 0.000 1.407 163 H CB 0.401 30.241 29.762 0.130 0.000 1.373 163 H HN 0.545 nan 8.280 nan 0.000 0.605 164 T N -2.403 112.263 114.554 0.186 0.000 3.065 164 T HA 0.074 4.424 4.350 0.000 0.000 0.252 164 T C 0.184 175.040 174.700 0.260 0.000 1.099 164 T CA 0.574 62.796 62.100 0.204 0.000 1.063 164 T CB 0.121 69.087 68.868 0.163 0.000 0.948 164 T HN 0.658 nan 8.240 nan 0.000 0.506 165 D N 0.058 120.643 120.400 0.308 0.000 2.599 165 D HA 0.576 5.216 4.640 0.000 0.000 0.252 165 D C -1.636 174.735 176.300 0.119 0.000 1.232 165 D CA -1.072 53.046 54.000 0.196 0.000 0.819 165 D CB 1.987 42.987 40.800 0.333 0.000 1.401 165 D HN 0.201 nan 8.370 nan 0.000 0.429 166 F N -0.805 118.942 119.950 -0.338 0.000 2.686 166 F HA 0.901 5.428 4.527 0.000 0.000 0.311 166 F C -0.376 174.495 175.800 -1.549 0.000 1.128 166 F CA -0.649 56.747 58.000 -1.008 0.000 0.946 166 F CB 1.462 39.950 39.000 -0.853 0.000 1.336 166 F HN 0.464 nan 8.300 nan 0.000 0.457 167 G N 0.092 107.612 108.800 -2.134 0.000 2.600 167 G HA2 0.662 4.622 3.960 0.000 0.000 0.293 167 G HA3 0.662 4.622 3.960 0.000 0.000 0.293 167 G C -2.509 171.540 174.900 -1.418 0.000 1.408 167 G CA -0.985 43.206 45.100 -1.515 0.000 0.782 167 G HN 0.623 nan 8.290 nan 0.000 0.482 168 F N -0.562 119.273 119.950 -0.192 0.000 2.593 168 F HA 0.854 5.381 4.527 0.000 0.000 0.320 168 F C -0.367 175.570 175.800 0.229 0.000 1.060 168 F CA -0.931 57.037 58.000 -0.052 0.000 0.940 168 F CB 2.517 41.482 39.000 -0.058 0.000 1.268 168 F HN 0.587 nan 8.300 nan 0.000 0.475 169 F N -1.070 119.015 119.950 0.225 0.000 2.650 169 F HA 0.804 5.332 4.527 0.001 0.000 0.310 169 F C -0.467 175.382 175.800 0.082 0.000 1.112 169 F CA -1.637 56.459 58.000 0.162 0.000 0.986 169 F CB 0.745 39.852 39.000 0.178 0.000 1.285 169 F HN 0.680 nan 8.300 nan 0.000 0.440 170 G N 2.148 111.059 108.800 0.186 0.000 2.432 170 G HA2 0.529 4.490 3.960 0.000 0.000 0.257 170 G HA3 0.529 4.490 3.960 0.000 0.000 0.257 170 G C -1.394 173.538 174.900 0.054 0.000 1.238 170 G CA -0.694 44.426 45.100 0.033 0.000 0.838 170 G HN 1.073 nan 8.290 nan 0.000 0.547 171 I N 0.951 121.432 120.570 -0.150 0.000 2.569 171 I HA 0.297 4.467 4.170 0.000 0.000 0.290 171 I C -1.466 174.437 176.117 -0.357 0.000 1.088 171 I CA -0.993 60.176 61.300 -0.217 0.000 1.047 171 I CB 2.436 40.212 38.000 -0.372 0.000 1.237 171 I HN 0.360 nan 8.210 nan 0.000 0.421 172 D N 6.470 126.761 120.400 -0.181 0.000 2.453 172 D HA 0.111 4.751 4.640 0.000 0.000 0.223 172 D C 0.485 176.720 176.300 -0.108 0.000 1.183 172 D CA 0.123 54.051 54.000 -0.120 0.000 0.933 172 D CB 0.364 41.151 40.800 -0.022 0.000 1.038 172 D HN 0.443 nan 8.370 nan 0.000 0.513 173 Y N 1.307 121.556 120.300 -0.085 0.000 2.403 173 Y HA -0.209 4.341 4.550 0.000 0.000 0.291 173 Y C 2.648 178.494 175.900 -0.090 0.000 1.143 173 Y CA 1.245 59.214 58.100 -0.217 0.000 1.257 173 Y CB -0.449 37.803 38.460 -0.347 0.000 0.984 173 Y HN 0.426 nan 8.280 nan 0.000 0.550 174 S N -1.309 114.480 115.700 0.148 0.000 2.474 174 S HA -0.138 4.332 4.470 0.000 0.000 0.235 174 S C 1.734 176.455 174.600 0.202 0.000 0.997 174 S CA 1.299 59.599 58.200 0.167 0.000 0.949 174 S CB -0.941 62.300 63.200 0.068 0.000 0.766 174 S HN 0.538 nan 8.310 nan 0.000 0.517 175 T N -2.576 112.062 114.554 0.140 0.000 3.069 175 T HA 0.589 4.940 4.350 0.000 0.000 0.252 175 T C 1.167 175.954 174.700 0.145 0.000 1.053 175 T CA 0.187 62.366 62.100 0.131 0.000 0.964 175 T CB 0.253 69.173 68.868 0.087 0.000 1.005 175 T HN 0.445 nan 8.240 nan 0.000 0.532 176 A N 0.992 123.883 122.820 0.118 0.000 2.415 176 A HA 0.294 4.614 4.320 0.000 0.000 0.248 176 A C 0.358 177.980 177.584 0.064 0.000 1.299 176 A CA -0.535 51.576 52.037 0.124 0.000 0.899 176 A CB -0.451 18.681 19.000 0.220 0.000 0.997 176 A HN 0.650 nan 8.150 nan 0.000 0.506 177 H N -0.175 118.993 119.070 0.164 0.000 2.481 177 H HA 0.476 5.032 4.556 0.000 0.000 0.339 177 H C -0.552 174.830 175.328 0.090 0.000 1.131 177 H CA 0.155 56.289 56.048 0.144 0.000 1.301 177 H CB 1.653 31.448 29.762 0.056 0.000 1.476 177 H HN 0.231 nan 8.280 nan 0.000 0.529 178 S N 0.396 116.196 115.700 0.167 0.000 2.521 178 S HA 0.437 4.907 4.470 0.000 0.000 0.295 178 S C 0.766 175.358 174.600 -0.013 0.000 1.098 178 S CA -0.213 58.013 58.200 0.043 0.000 0.999 178 S CB 1.347 64.521 63.200 -0.043 0.000 1.034 178 S HN 0.747 nan 8.310 nan 0.000 0.483 179 A N 3.881 126.675 122.820 -0.043 0.000 2.121 179 A HA 0.031 4.351 4.320 0.000 0.000 0.218 179 A C 1.415 178.912 177.584 -0.146 0.000 1.154 179 A CA 0.948 52.946 52.037 -0.064 0.000 0.679 179 A CB -0.413 18.559 19.000 -0.047 0.000 0.795 179 A HN 0.802 nan 8.150 nan 0.000 0.458 180 N N -1.448 117.083 118.700 -0.283 0.000 2.370 180 N HA 0.003 4.743 4.740 0.000 0.000 0.198 180 N C 0.897 175.898 175.510 -0.848 0.000 1.156 180 N CA 0.133 52.881 53.050 -0.504 0.000 0.839 180 N CB -0.330 37.814 38.487 -0.573 0.000 0.989 180 N HN 0.670 nan 8.380 nan 0.000 0.468 181 Y N 1.892 121.790 120.300 -0.670 0.000 2.128 181 Y HA -0.316 4.234 4.550 0.000 0.000 0.284 181 Y C 2.574 178.230 175.900 -0.407 0.000 1.154 181 Y CA 1.947 59.691 58.100 -0.593 0.000 1.149 181 Y CB 0.051 38.364 38.460 -0.245 0.000 0.976 181 Y HN 0.032 nan 8.280 nan 0.000 0.505 182 Q N 0.546 120.278 119.800 -0.114 0.000 2.096 182 Q HA -0.232 4.108 4.340 0.000 0.000 0.204 182 Q C 1.713 177.611 176.000 -0.170 0.000 0.982 182 Q CA 2.488 58.235 55.803 -0.093 0.000 0.850 182 Q CB -0.369 28.351 28.738 -0.030 0.000 0.901 182 Q HN 0.699 nan 8.270 nan 0.000 0.422 183 N N -1.465 117.101 118.700 -0.222 0.000 2.166 183 N HA -0.177 4.563 4.740 0.000 0.000 0.186 183 N C 1.206 176.661 175.510 -0.091 0.000 1.019 183 N CA 1.058 54.028 53.050 -0.134 0.000 0.856 183 N CB -0.190 38.233 38.487 -0.106 0.000 0.993 183 N HN 0.233 nan 8.380 nan 0.000 0.426 184 Y N 1.228 121.254 120.300 -0.456 0.000 2.207 184 Y HA -0.080 4.471 4.550 0.000 0.000 0.287 184 Y C 2.038 177.726 175.900 -0.353 0.000 1.156 184 Y CA 0.417 58.076 58.100 -0.737 0.000 1.182 184 Y CB -0.832 36.807 38.460 -1.368 0.000 0.979 184 Y HN 0.119 nan 8.280 nan 0.000 0.521 185 L N -0.315 120.794 121.223 -0.189 0.000 2.141 185 L HA -0.151 4.190 4.340 0.000 0.000 0.209 185 L C 0.776 177.635 176.870 -0.018 0.000 1.094 185 L CA 0.769 55.541 54.840 -0.114 0.000 0.763 185 L CB -0.491 41.488 42.059 -0.132 0.000 0.908 185 L HN 0.231 nan 8.230 nan 0.000 0.437 186 N N 0.000 118.695 118.700 -0.009 0.000 1.763 186 N HA 0.000 4.740 4.740 0.000 0.000 0.220 186 N CA 0.000 53.062 53.050 0.020 0.000 0.885 186 N CB 0.000 38.492 38.487 0.008 0.000 1.341 186 N HN 0.000 nan 8.380 nan 0.000 0.667