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 3fo1_1_H DATA FIRST_RESID 1 DATA SEQUENCE DVQLLESGPG LVAPSQSLSI TcTVSGFSLT NYGVDWVRQP PGKGLEWVGV DATA SEQUENCE IWSGGSTNYN SALMSRLSIS KDNSKSQVFL KMNSLQTDDT AVYYcAKHWG DATA SEQUENCE GYYIPYGMDH WGQGTTVTVS SASTKGPSVF PLAPXXXXXS GGTAALGcLV DATA SEQUENCE KDYFPEPVTV SWNSGALTSG VHTFPAVLQS SGLYSLSSVV TVPSSSLGTQ DATA SEQUENCE TYIcNVNHKP SNTKVDKKVE P VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.254 176.300 -0.076 0.000 2.045 1 D CA 0.000 53.978 54.000 -0.037 0.000 0.868 1 D CB 0.000 40.784 40.800 -0.027 0.000 0.688 2 V N 2.397 122.200 119.914 -0.185 0.000 2.485 2 V HA 0.164 4.280 4.120 -0.007 0.000 0.287 2 V C 0.323 176.265 176.094 -0.253 0.000 1.022 2 V CA 0.482 62.611 62.300 -0.284 0.000 1.067 2 V CB 0.602 31.967 31.823 -0.764 0.000 0.967 2 V HN 0.380 nan 8.190 nan 0.000 0.479 3 Q N 4.103 123.864 119.800 -0.065 0.000 2.397 3 Q HA 0.759 5.095 4.340 -0.007 0.000 0.275 3 Q C -1.690 174.336 176.000 0.043 0.000 1.090 3 Q CA -0.775 55.014 55.803 -0.024 0.000 0.809 3 Q CB 2.762 31.489 28.738 -0.018 0.000 1.362 3 Q HN 0.583 nan 8.270 nan 0.000 0.431 4 L N 2.216 123.461 121.223 0.037 0.000 2.438 4 L HA 0.570 4.906 4.340 -0.007 0.000 0.270 4 L C -1.653 175.229 176.870 0.021 0.000 0.972 4 L CA -0.392 54.463 54.840 0.025 0.000 0.831 4 L CB 1.926 43.993 42.059 0.014 0.000 1.273 4 L HN 0.416 nan 8.230 nan 0.000 0.405 5 L N 2.614 123.836 121.223 -0.002 0.000 2.409 5 L HA 0.605 4.941 4.340 -0.007 0.000 0.272 5 L C -0.706 176.178 176.870 0.023 0.000 0.980 5 L CA -0.282 54.569 54.840 0.019 0.000 0.826 5 L CB 1.926 43.993 42.059 0.013 0.000 1.268 5 L HN 0.490 nan 8.230 nan 0.000 0.407 6 E N 1.973 122.208 120.200 0.058 0.000 2.283 6 E HA 0.582 4.928 4.350 -0.007 0.000 0.278 6 E C -0.858 175.790 176.600 0.080 0.000 1.027 6 E CA -0.089 56.377 56.400 0.110 0.000 0.843 6 E CB 1.059 30.857 29.700 0.164 0.000 1.062 6 E HN 0.516 nan 8.360 nan 0.000 0.401 7 S N 1.363 117.117 115.700 0.090 0.000 2.707 7 S HA 0.777 5.242 4.470 -0.007 0.000 0.312 7 S C -0.152 174.469 174.600 0.036 0.000 1.116 7 S CA -0.963 57.266 58.200 0.049 0.000 1.078 7 S CB 1.581 64.809 63.200 0.046 0.000 0.997 7 S HN 0.588 nan 8.310 nan 0.000 0.477 8 G N 1.883 110.683 108.800 -0.001 0.000 2.818 8 G HA2 0.756 4.712 3.960 -0.007 0.000 0.286 8 G HA3 0.756 4.712 3.960 -0.007 0.000 0.286 8 G C -2.387 172.480 174.900 -0.055 0.000 1.364 8 G CA -1.358 43.718 45.100 -0.040 0.000 0.938 8 G HN 0.478 nan 8.290 nan 0.000 0.490 9 P HA 0.196 nan 4.420 nan 0.000 0.267 9 P C 1.298 178.549 177.300 -0.081 0.000 1.289 9 P CA 1.038 64.095 63.100 -0.071 0.000 0.866 9 P CB 0.974 32.632 31.700 -0.071 0.000 1.309 10 G N 0.591 109.338 108.800 -0.089 0.000 2.779 10 G HA2 -0.289 3.667 3.960 -0.007 0.000 0.230 10 G HA3 -0.289 3.667 3.960 -0.007 0.000 0.230 10 G C -0.263 174.577 174.900 -0.100 0.000 1.243 10 G CA 0.425 45.465 45.100 -0.101 0.000 0.769 10 G HN 0.533 nan 8.290 nan 0.000 0.516 11 L N 0.849 122.025 121.223 -0.080 0.000 2.441 11 L HA 0.799 5.135 4.340 -0.007 0.000 0.270 11 L C -0.537 176.319 176.870 -0.023 0.000 0.973 11 L CA -1.074 53.737 54.840 -0.048 0.000 0.842 11 L CB 2.205 44.244 42.059 -0.033 0.000 1.239 11 L HN 0.295 nan 8.230 nan 0.000 0.406 12 V N 4.045 123.952 119.914 -0.011 0.000 2.680 12 V HA 0.857 4.973 4.120 -0.007 0.000 0.309 12 V C 0.330 176.435 176.094 0.019 0.000 1.052 12 V CA -0.562 61.731 62.300 -0.012 0.000 0.908 12 V CB 1.711 33.508 31.823 -0.044 0.000 1.001 12 V HN 0.947 nan 8.190 nan 0.000 0.431 13 A N 5.984 128.814 122.820 0.017 0.000 2.371 13 A HA 0.721 5.037 4.320 -0.007 0.000 0.257 13 A C -2.486 175.107 177.584 0.016 0.000 1.089 13 A CA -1.413 50.641 52.037 0.027 0.000 0.794 13 A CB -0.055 18.958 19.000 0.022 0.000 1.029 13 A HN 0.645 nan 8.150 nan 0.000 0.488 14 P HA 0.041 nan 4.420 nan 0.000 0.264 14 P C 0.734 178.036 177.300 0.004 0.000 1.183 14 P CA 1.694 64.803 63.100 0.016 0.000 0.763 14 P CB 0.773 32.484 31.700 0.020 0.000 0.807 15 S N -0.069 115.629 115.700 -0.002 0.000 2.261 15 S HA -0.230 4.236 4.470 -0.007 0.000 0.247 15 S C 0.351 174.940 174.600 -0.019 0.000 1.195 15 S CA 0.813 59.008 58.200 -0.009 0.000 1.464 15 S CB -2.118 61.078 63.200 -0.007 0.000 1.835 15 S HN 0.571 nan 8.310 nan 0.000 0.598 16 Q N 1.642 121.430 119.800 -0.021 0.000 2.171 16 Q HA 0.686 5.021 4.340 -0.007 0.000 0.217 16 Q C 0.218 176.190 176.000 -0.047 0.000 0.995 16 Q CA -0.140 55.645 55.803 -0.031 0.000 0.979 16 Q CB 1.191 29.914 28.738 -0.026 0.000 1.152 16 Q HN 0.690 nan 8.270 nan 0.000 0.525 17 S N 0.037 115.701 115.700 -0.060 0.000 2.565 17 S HA 0.591 5.057 4.470 -0.007 0.000 0.290 17 S C -0.888 173.648 174.600 -0.106 0.000 1.150 17 S CA -0.879 57.271 58.200 -0.084 0.000 1.058 17 S CB 1.019 64.168 63.200 -0.084 0.000 1.032 17 S HN 0.451 nan 8.310 nan 0.000 0.510 18 L N 2.103 123.239 121.223 -0.146 0.000 2.307 18 L HA 0.718 5.054 4.340 -0.007 0.000 0.284 18 L C -0.821 175.924 176.870 -0.209 0.000 1.023 18 L CA 0.073 54.795 54.840 -0.196 0.000 0.810 18 L CB 1.727 43.615 42.059 -0.284 0.000 1.231 18 L HN 0.795 nan 8.230 nan 0.000 0.423 19 S N 6.342 121.934 115.700 -0.180 0.000 2.659 19 S HA 0.675 5.141 4.470 -0.007 0.000 0.312 19 S C -0.523 173.994 174.600 -0.138 0.000 1.114 19 S CA -0.345 57.763 58.200 -0.153 0.000 1.063 19 S CB 0.763 63.903 63.200 -0.099 0.000 0.996 19 S HN 0.523 nan 8.310 nan 0.000 0.478 20 I N 2.255 122.717 120.570 -0.179 0.000 2.530 20 I HA 0.438 4.604 4.170 -0.007 0.000 0.297 20 I C -0.051 176.105 176.117 0.065 0.000 1.011 20 I CA -0.343 60.892 61.300 -0.109 0.000 1.107 20 I CB 2.211 40.053 38.000 -0.263 0.000 1.285 20 I HN 0.393 nan 8.210 nan 0.000 0.436 21 T N 4.054 118.712 114.554 0.173 0.000 2.797 21 T HA 0.241 4.587 4.350 -0.007 0.000 0.279 21 T C -0.892 173.927 174.700 0.199 0.000 0.991 21 T CA -0.358 61.862 62.100 0.200 0.000 0.979 21 T CB 1.245 70.222 68.868 0.182 0.000 0.943 21 T HN 0.620 nan 8.240 nan 0.000 0.444 22 c N 4.503 123.190 118.600 0.145 0.000 2.255 22 c HA 0.637 5.203 4.570 -0.007 0.000 0.326 22 c C 0.435 174.454 174.090 -0.119 0.000 1.258 22 c CA -0.249 56.074 56.329 -0.010 0.000 1.676 22 c CB -1.205 41.181 42.510 -0.207 0.000 2.314 22 c HN 0.927 nan 8.230 nan 0.000 0.509 23 T N 5.391 119.895 114.554 -0.083 0.000 2.795 23 T HA 0.572 4.918 4.350 -0.007 0.000 0.282 23 T C -0.342 174.293 174.700 -0.110 0.000 0.980 23 T CA -0.354 61.683 62.100 -0.105 0.000 1.012 23 T CB 1.418 70.249 68.868 -0.061 0.000 0.936 23 T HN 0.567 nan 8.240 nan 0.000 0.457 24 V N 2.067 121.880 119.914 -0.167 0.000 2.769 24 V HA 0.802 4.918 4.120 -0.007 0.000 0.312 24 V C -0.214 175.728 176.094 -0.254 0.000 1.061 24 V CA -0.564 61.606 62.300 -0.217 0.000 0.931 24 V CB 2.399 33.990 31.823 -0.386 0.000 1.010 24 V HN 0.917 nan 8.190 nan 0.000 0.433 25 S N 0.931 116.510 115.700 -0.202 0.000 2.541 25 S HA 0.667 5.133 4.470 -0.007 0.000 0.271 25 S C 0.471 175.038 174.600 -0.055 0.000 1.133 25 S CA 0.411 58.525 58.200 -0.142 0.000 0.876 25 S CB 1.638 64.796 63.200 -0.070 0.000 1.105 25 S HN 1.804 nan 8.310 nan 0.000 0.470 26 G N 1.642 110.414 108.800 -0.045 0.000 2.179 26 G HA2 -0.196 3.759 3.960 -0.007 0.000 0.260 26 G HA3 -0.196 3.759 3.960 -0.007 0.000 0.260 26 G C -0.169 174.831 174.900 0.168 0.000 0.977 26 G CA 0.925 46.052 45.100 0.046 0.000 0.641 26 G HN 1.529 nan 8.290 nan 0.000 0.533 27 F N -1.314 118.584 119.950 -0.086 0.000 2.741 27 F HA 0.846 5.369 4.527 -0.007 0.000 0.313 27 F C -0.512 175.296 175.800 0.012 0.000 1.153 27 F CA -1.314 56.659 58.000 -0.045 0.000 0.931 27 F CB 1.121 39.996 39.000 -0.207 0.000 1.335 27 F HN 0.318 nan 8.300 nan 0.000 0.460 28 S N 1.152 116.927 115.700 0.126 0.000 2.451 28 S HA 0.512 4.978 4.470 -0.007 0.000 0.301 28 S C 0.628 175.289 174.600 0.101 0.000 1.116 28 S CA -0.780 57.416 58.200 -0.008 0.000 1.093 28 S CB 0.825 64.067 63.200 0.071 0.000 1.017 28 S HN 0.789 nan 8.310 nan 0.000 0.482 29 L N 3.754 124.931 121.223 -0.077 0.000 2.353 29 L HA -0.057 4.279 4.340 -0.007 0.000 0.220 29 L C 2.767 179.690 176.870 0.089 0.000 1.133 29 L CA 1.424 56.284 54.840 0.034 0.000 0.798 29 L CB -0.892 41.131 42.059 -0.060 0.000 0.922 29 L HN 0.860 nan 8.230 nan 0.000 0.445 30 T N -3.694 110.899 114.554 0.064 0.000 2.915 30 T HA -0.096 4.250 4.350 -0.007 0.000 0.269 30 T C 1.494 176.223 174.700 0.049 0.000 1.071 30 T CA 1.235 63.366 62.100 0.053 0.000 1.132 30 T CB -0.174 68.713 68.868 0.031 0.000 0.878 30 T HN 0.275 nan 8.240 nan 0.000 0.479 31 N N -0.165 118.582 118.700 0.077 0.000 2.250 31 N HA 0.217 4.953 4.740 -0.007 0.000 0.190 31 N C -0.950 174.404 175.510 -0.260 0.000 1.116 31 N CA 0.074 53.075 53.050 -0.082 0.000 0.881 31 N CB 0.414 38.848 38.487 -0.088 0.000 1.006 31 N HN 0.503 nan 8.380 nan 0.000 0.491 32 Y N -0.399 119.990 120.300 0.148 0.000 2.492 32 Y HA 0.577 5.122 4.550 -0.007 0.000 0.346 32 Y C 0.745 176.683 175.900 0.064 0.000 0.997 32 Y CA -1.431 56.749 58.100 0.133 0.000 1.025 32 Y CB 1.583 40.136 38.460 0.155 0.000 1.263 32 Y HN -0.174 nan 8.280 nan 0.000 0.454 33 G N 1.077 109.966 108.800 0.148 0.000 2.444 33 G HA2 0.507 4.463 3.960 -0.007 0.000 0.268 33 G HA3 0.507 4.463 3.960 -0.007 0.000 0.268 33 G C -1.269 173.180 174.900 -0.752 0.000 1.203 33 G CA -0.365 44.562 45.100 -0.289 0.000 0.835 33 G HN 0.421 nan 8.290 nan 0.000 0.543 34 V N 2.126 121.633 119.914 -0.679 0.000 2.604 34 V HA 0.342 4.458 4.120 -0.007 0.000 0.305 34 V C -0.761 175.002 176.094 -0.552 0.000 1.043 34 V CA -0.889 61.060 62.300 -0.584 0.000 0.888 34 V CB 2.002 33.608 31.823 -0.361 0.000 0.995 34 V HN 0.715 nan 8.190 nan 0.000 0.429 35 D N 1.951 122.086 120.400 -0.441 0.000 2.268 35 D HA 0.406 5.042 4.640 -0.007 0.000 0.249 35 D C -1.088 174.996 176.300 -0.360 0.000 1.008 35 D CA -0.116 53.766 54.000 -0.196 0.000 0.939 35 D CB 2.079 42.905 40.800 0.043 0.000 1.170 35 D HN 0.465 nan 8.370 nan 0.000 0.468 36 W N 0.639 121.824 121.300 -0.192 0.000 2.532 36 W HA 0.457 5.113 4.660 -0.007 0.000 0.321 36 W C -0.667 175.767 176.519 -0.142 0.000 1.037 36 W CA -0.535 56.733 57.345 -0.129 0.000 1.220 36 W CB 1.497 30.897 29.460 -0.099 0.000 1.361 36 W HN -0.067 nan 8.180 nan 0.000 0.468 37 V N 4.244 124.308 119.914 0.249 0.000 2.914 37 V HA 0.666 4.782 4.120 -0.007 0.000 0.314 37 V C -0.216 176.061 176.094 0.305 0.000 1.084 37 V CA -1.272 61.192 62.300 0.272 0.000 0.963 37 V CB 2.006 34.059 31.823 0.383 0.000 1.025 37 V HN 0.581 nan 8.190 nan 0.000 0.432 38 R N 2.530 123.115 120.500 0.141 0.000 2.836 38 R HA 0.804 5.140 4.340 -0.007 0.000 0.269 38 R C -1.338 174.970 176.300 0.013 0.000 1.010 38 R CA -0.913 55.124 56.100 -0.105 0.000 0.930 38 R CB 2.296 32.221 30.300 -0.626 0.000 1.218 38 R HN 0.651 nan 8.270 nan 0.000 0.473 39 Q N 2.088 121.860 119.800 -0.046 0.000 2.350 39 Q HA 0.399 4.735 4.340 -0.007 0.000 0.255 39 Q C -2.605 173.388 176.000 -0.011 0.000 0.951 39 Q CA -2.088 53.743 55.803 0.047 0.000 0.751 39 Q CB 2.464 31.314 28.738 0.186 0.000 1.296 39 Q HN 0.457 nan 8.270 nan 0.000 0.453 40 P HA 0.163 nan 4.420 nan 0.000 0.271 40 P C -2.550 174.774 177.300 0.040 0.000 1.216 40 P CA -1.178 61.930 63.100 0.014 0.000 0.776 40 P CB 0.032 31.747 31.700 0.025 0.000 0.881 41 P HA -0.047 nan 4.420 nan 0.000 0.257 41 P C 1.112 178.449 177.300 0.062 0.000 1.162 41 P CA 1.724 64.863 63.100 0.064 0.000 0.762 41 P CB -0.339 31.410 31.700 0.082 0.000 0.753 42 G N 1.311 110.148 108.800 0.060 0.000 2.189 42 G HA2 -0.272 3.684 3.960 -0.007 0.000 0.267 42 G HA3 -0.272 3.684 3.960 -0.007 0.000 0.267 42 G C 0.318 175.247 174.900 0.048 0.000 0.975 42 G CA 0.471 45.604 45.100 0.055 0.000 0.644 42 G HN 0.530 nan 8.290 nan 0.000 0.537 43 K N -0.110 120.319 120.400 0.049 0.000 2.313 43 K HA 0.733 5.049 4.320 -0.007 0.000 0.235 43 K C 0.990 177.620 176.600 0.050 0.000 1.035 43 K CA 0.202 56.517 56.287 0.047 0.000 0.868 43 K CB 0.827 33.354 32.500 0.046 0.000 1.232 43 K HN 0.426 nan 8.250 nan 0.000 0.459 44 G N 0.328 109.159 108.800 0.051 0.000 2.572 44 G HA2 0.311 4.267 3.960 -0.007 0.000 0.261 44 G HA3 0.311 4.267 3.960 -0.007 0.000 0.261 44 G C -0.522 174.423 174.900 0.076 0.000 1.197 44 G CA -0.589 44.545 45.100 0.057 0.000 0.870 44 G HN 0.407 nan 8.290 nan 0.000 0.548 45 L N 0.460 121.736 121.223 0.088 0.000 2.416 45 L HA 0.209 4.545 4.340 -0.007 0.000 0.272 45 L C 0.392 177.355 176.870 0.155 0.000 1.161 45 L CA 0.349 55.269 54.840 0.134 0.000 0.845 45 L CB 0.609 42.751 42.059 0.139 0.000 1.119 45 L HN 0.518 nan 8.230 nan 0.000 0.464 46 E N 2.554 122.854 120.200 0.168 0.000 2.185 46 E HA 0.103 4.449 4.350 -0.007 0.000 0.261 46 E C -1.304 175.442 176.600 0.244 0.000 0.879 46 E CA -0.708 55.800 56.400 0.181 0.000 0.756 46 E CB 1.500 31.264 29.700 0.107 0.000 1.152 46 E HN 0.397 nan 8.360 nan 0.000 0.416 47 W N 4.772 126.147 121.300 0.125 0.000 2.381 47 W HA 0.048 4.704 4.660 -0.007 0.000 0.321 47 W C 0.079 176.685 176.519 0.144 0.000 1.407 47 W CA 0.168 57.594 57.345 0.135 0.000 1.274 47 W CB 0.551 30.080 29.460 0.115 0.000 1.310 47 W HN 0.365 nan 8.180 nan 0.000 0.551 48 V N 5.890 125.501 119.914 -0.504 0.000 2.575 48 V HA 0.435 4.551 4.120 -0.007 0.000 0.242 48 V C 1.215 176.799 176.094 -0.851 0.000 1.045 48 V CA 1.339 63.383 62.300 -0.427 0.000 1.065 48 V CB -0.557 31.192 31.823 -0.123 0.000 0.717 48 V HN 0.817 nan 8.190 nan 0.000 0.467 49 G N -1.300 106.667 108.800 -1.389 0.000 2.321 49 G HA2 0.476 4.432 3.960 -0.007 0.000 0.296 49 G HA3 0.476 4.432 3.960 -0.007 0.000 0.296 49 G C -2.082 172.537 174.900 -0.468 0.000 1.287 49 G CA 0.358 44.828 45.100 -1.049 0.000 0.846 49 G HN 0.390 nan 8.290 nan 0.000 0.508 50 V N -0.622 119.228 119.914 -0.108 0.000 3.204 50 V HA 0.836 4.952 4.120 -0.007 0.000 0.298 50 V C -1.724 174.239 176.094 -0.219 0.000 1.328 50 V CA -0.763 61.474 62.300 -0.105 0.000 1.035 50 V CB 2.006 33.762 31.823 -0.112 0.000 1.095 50 V HN 1.274 nan 8.190 nan 0.000 0.442 51 I N 4.448 124.846 120.570 -0.286 0.000 2.500 51 I HA 0.529 4.695 4.170 -0.007 0.000 0.286 51 I C -0.966 175.033 176.117 -0.197 0.000 1.063 51 I CA -0.311 60.897 61.300 -0.154 0.000 1.062 51 I CB 1.143 39.158 38.000 0.025 0.000 1.223 51 I HN 0.813 nan 8.210 nan 0.000 0.435 52 W N 4.792 126.122 121.300 0.050 0.000 2.086 52 W HA 0.231 4.887 4.660 -0.007 0.000 0.355 52 W C 1.834 178.372 176.519 0.031 0.000 1.313 52 W CA 0.084 57.461 57.345 0.054 0.000 1.358 52 W CB 0.705 30.197 29.460 0.054 0.000 1.166 52 W HN 0.620 nan 8.180 nan 0.000 0.630 53 S N 0.138 116.025 115.700 0.310 0.000 2.359 53 S HA -0.183 4.282 4.470 -0.007 0.000 0.224 53 S C 1.884 176.561 174.600 0.128 0.000 1.035 53 S CA 1.287 59.584 58.200 0.162 0.000 1.018 53 S CB -1.338 61.923 63.200 0.100 0.000 0.876 53 S HN 0.767 nan 8.310 nan 0.000 0.448 54 G N 0.533 109.410 108.800 0.128 0.000 2.586 54 G HA2 0.335 4.291 3.960 -0.007 0.000 0.215 54 G HA3 0.335 4.291 3.960 -0.007 0.000 0.215 54 G C 1.097 176.056 174.900 0.099 0.000 1.128 54 G CA 0.403 45.554 45.100 0.084 0.000 0.774 54 G HN 1.389 nan 8.290 nan 0.000 0.543 55 G N -0.770 108.116 108.800 0.145 0.000 2.218 55 G HA2 -0.191 3.765 3.960 -0.007 0.000 0.216 55 G HA3 -0.191 3.765 3.960 -0.007 0.000 0.216 55 G C 0.760 175.759 174.900 0.164 0.000 0.994 55 G CA 0.664 45.845 45.100 0.135 0.000 0.637 55 G HN 1.486 nan 8.290 nan 0.000 0.505 56 S N 0.468 116.291 115.700 0.205 0.000 2.584 56 S HA 0.633 5.099 4.470 -0.007 0.000 0.270 56 S C 0.349 175.161 174.600 0.353 0.000 1.346 56 S CA 1.120 59.456 58.200 0.227 0.000 1.018 56 S CB 1.599 64.890 63.200 0.153 0.000 0.899 56 S HN 1.820 nan 8.310 nan 0.000 0.542 57 T N -0.584 114.097 114.554 0.212 0.000 2.901 57 T HA 0.725 5.071 4.350 -0.007 0.000 0.293 57 T C -1.246 173.416 174.700 -0.063 0.000 1.084 57 T CA -1.037 61.086 62.100 0.037 0.000 1.008 57 T CB 1.211 69.939 68.868 -0.234 0.000 1.170 57 T HN 0.708 nan 8.240 nan 0.000 0.509 58 N N -0.361 118.222 118.700 -0.194 0.000 2.277 58 N HA 0.664 5.400 4.740 -0.007 0.000 0.286 58 N C -1.929 173.403 175.510 -0.296 0.000 1.140 58 N CA -0.695 52.270 53.050 -0.142 0.000 0.799 58 N CB 1.554 40.247 38.487 0.343 0.000 1.596 58 N HN 0.660 nan 8.380 nan 0.000 0.473 59 Y N -0.742 119.700 120.300 0.237 0.000 2.570 59 Y HA 0.444 4.990 4.550 -0.006 0.000 0.345 59 Y C 0.501 176.519 175.900 0.196 0.000 1.014 59 Y CA -1.138 57.005 58.100 0.072 0.000 1.063 59 Y CB 0.911 39.389 38.460 0.028 0.000 1.272 59 Y HN 0.438 nan 8.280 nan 0.000 0.477 60 N N 0.640 119.476 118.700 0.226 0.000 2.293 60 N HA -0.094 4.642 4.740 -0.007 0.000 0.253 60 N C 0.646 176.295 175.510 0.231 0.000 1.248 60 N CA 0.751 53.956 53.050 0.258 0.000 0.845 60 N CB 0.978 39.521 38.487 0.093 0.000 1.073 60 N HN 0.788 nan 8.380 nan 0.000 0.464 61 S N 3.304 119.137 115.700 0.222 0.000 2.368 61 S HA -0.137 4.329 4.470 -0.007 0.000 0.225 61 S C 1.833 176.501 174.600 0.113 0.000 1.030 61 S CA 1.368 59.664 58.200 0.159 0.000 0.999 61 S CB -0.244 63.040 63.200 0.140 0.000 0.844 61 S HN 0.783 nan 8.310 nan 0.000 0.459 62 A N 0.707 123.590 122.820 0.105 0.000 2.015 62 A HA 0.108 4.424 4.320 -0.007 0.000 0.219 62 A C 1.850 179.464 177.584 0.050 0.000 1.163 62 A CA 1.016 53.097 52.037 0.073 0.000 0.646 62 A CB -0.356 18.688 19.000 0.073 0.000 0.806 62 A HN 0.487 nan 8.150 nan 0.000 0.448 63 L N -1.016 120.234 121.223 0.046 0.000 2.701 63 L HA 0.132 4.468 4.340 -0.007 0.000 0.238 63 L C 2.353 179.199 176.870 -0.041 0.000 1.106 63 L CA 0.578 55.420 54.840 0.002 0.000 0.898 63 L CB -0.279 41.777 42.059 -0.006 0.000 1.188 63 L HN 0.603 nan 8.230 nan 0.000 0.508 64 M N -0.438 119.162 119.600 0.001 0.000 2.346 64 M HA -0.114 4.362 4.480 -0.007 0.000 0.263 64 M C 2.068 178.307 176.300 -0.102 0.000 1.064 64 M CA 2.115 57.391 55.300 -0.041 0.000 1.083 64 M CB -0.559 32.131 32.600 0.149 0.000 1.399 64 M HN 0.198 nan 8.290 nan 0.000 0.435 65 S N 0.293 115.962 115.700 -0.051 0.000 2.522 65 S HA 0.059 4.525 4.470 -0.007 0.000 0.227 65 S C 1.761 176.309 174.600 -0.086 0.000 0.986 65 S CA 0.203 58.372 58.200 -0.052 0.000 0.929 65 S CB -0.246 62.944 63.200 -0.017 0.000 0.769 65 S HN 0.733 nan 8.310 nan 0.000 0.529 66 R N -0.454 119.977 120.500 -0.114 0.000 2.446 66 R HA 0.470 4.806 4.340 -0.007 0.000 0.254 66 R C -0.209 175.977 176.300 -0.191 0.000 0.918 66 R CA -0.162 55.865 56.100 -0.122 0.000 1.069 66 R CB 0.352 30.602 30.300 -0.083 0.000 1.194 66 R HN 0.336 nan 8.270 nan 0.000 0.534 67 L N 1.534 122.577 121.223 -0.301 0.000 2.343 67 L HA 0.385 4.721 4.340 -0.007 0.000 0.275 67 L C -0.300 176.217 176.870 -0.588 0.000 1.056 67 L CA -0.470 54.109 54.840 -0.435 0.000 0.804 67 L CB 1.808 43.544 42.059 -0.540 0.000 1.203 67 L HN 0.051 nan 8.230 nan 0.000 0.440 68 S N 2.903 118.359 115.700 -0.406 0.000 2.562 68 S HA 0.613 5.079 4.470 -0.007 0.000 0.274 68 S C -1.046 173.547 174.600 -0.011 0.000 1.160 68 S CA -0.794 57.267 58.200 -0.232 0.000 0.933 68 S CB 1.244 64.377 63.200 -0.112 0.000 1.100 68 S HN 0.397 nan 8.310 nan 0.000 0.468 69 I N 3.106 123.822 120.570 0.244 0.000 2.404 69 I HA 0.697 4.863 4.170 -0.007 0.000 0.293 69 I C 0.172 176.426 176.117 0.228 0.000 0.992 69 I CA -0.210 61.220 61.300 0.216 0.000 1.149 69 I CB 2.168 40.341 38.000 0.289 0.000 1.315 69 I HN 0.977 nan 8.210 nan 0.000 0.446 70 S N 5.221 121.069 115.700 0.246 0.000 2.720 70 S HA 0.869 5.335 4.470 -0.007 0.000 0.287 70 S C -1.047 173.763 174.600 0.351 0.000 1.168 70 S CA -0.910 57.446 58.200 0.259 0.000 0.832 70 S CB 2.571 65.901 63.200 0.216 0.000 1.166 70 S HN 0.697 nan 8.310 nan 0.000 0.493 71 K N -0.550 120.039 120.400 0.315 0.000 2.578 71 K HA 0.616 4.932 4.320 -0.007 0.000 0.287 71 K C -2.332 174.421 176.600 0.256 0.000 1.010 71 K CA -0.776 55.651 56.287 0.233 0.000 0.889 71 K CB 1.597 34.135 32.500 0.062 0.000 1.514 71 K HN 0.466 nan 8.250 nan 0.000 0.424 72 D N 0.793 121.303 120.400 0.184 0.000 2.375 72 D HA 0.242 4.878 4.640 -0.007 0.000 0.259 72 D C -0.355 175.970 176.300 0.042 0.000 1.235 72 D CA -0.374 53.720 54.000 0.157 0.000 0.924 72 D CB 0.981 41.934 40.800 0.255 0.000 1.143 72 D HN 0.577 nan 8.370 nan 0.000 0.529 73 N N 0.748 119.466 118.700 0.028 0.000 2.149 73 N HA -0.194 4.542 4.740 -0.007 0.000 0.188 73 N C 1.873 177.371 175.510 -0.020 0.000 1.019 73 N CA 1.424 54.470 53.050 -0.008 0.000 0.857 73 N CB -0.074 38.419 38.487 0.010 0.000 0.997 73 N HN 0.504 nan 8.380 nan 0.000 0.426 74 S N 0.197 115.899 115.700 0.003 0.000 2.402 74 S HA -0.022 4.444 4.470 -0.007 0.000 0.229 74 S C 1.538 176.131 174.600 -0.012 0.000 1.021 74 S CA 0.869 59.068 58.200 -0.002 0.000 0.974 74 S CB -0.085 63.123 63.200 0.013 0.000 0.800 74 S HN 0.232 nan 8.310 nan 0.000 0.484 75 K N 0.732 121.131 120.400 -0.002 0.000 2.374 75 K HA 0.299 4.615 4.320 -0.007 0.000 0.196 75 K C -0.089 176.472 176.600 -0.064 0.000 1.023 75 K CA 0.404 56.685 56.287 -0.011 0.000 1.103 75 K CB 0.269 32.794 32.500 0.042 0.000 0.848 75 K HN 0.314 nan 8.250 nan 0.000 0.528 76 S N 1.473 117.110 115.700 -0.105 0.000 3.682 76 S HA -0.190 4.276 4.470 -0.007 0.000 0.354 76 S C -0.466 174.008 174.600 -0.211 0.000 1.034 76 S CA 0.783 58.870 58.200 -0.188 0.000 1.084 76 S CB -1.274 61.798 63.200 -0.215 0.000 0.903 76 S HN 0.458 nan 8.310 nan 0.000 0.470 77 Q N -0.584 119.079 119.800 -0.227 0.000 2.394 77 Q HA 0.770 5.106 4.340 -0.007 0.000 0.273 77 Q C -0.712 174.933 176.000 -0.592 0.000 1.089 77 Q CA -0.833 54.728 55.803 -0.403 0.000 0.812 77 Q CB 2.460 30.944 28.738 -0.423 0.000 1.353 77 Q HN 0.211 nan 8.270 nan 0.000 0.438 78 V N 2.238 121.765 119.914 -0.646 0.000 2.709 78 V HA 0.562 4.678 4.120 -0.007 0.000 0.308 78 V C -1.375 174.486 176.094 -0.388 0.000 1.062 78 V CA -0.716 61.317 62.300 -0.445 0.000 0.901 78 V CB 1.428 33.196 31.823 -0.092 0.000 1.003 78 V HN 0.575 nan 8.190 nan 0.000 0.425 79 F N 4.189 124.277 119.950 0.229 0.000 2.520 79 F HA 0.711 5.234 4.527 -0.007 0.000 0.322 79 F C -0.241 175.530 175.800 -0.048 0.000 1.103 79 F CA -0.714 57.347 58.000 0.101 0.000 0.926 79 F CB 1.801 40.813 39.000 0.021 0.000 1.154 79 F HN 0.327 nan 8.300 nan 0.000 0.453 80 L N 4.390 125.478 121.223 -0.226 0.000 2.322 80 L HA 0.615 4.950 4.340 -0.007 0.000 0.281 80 L C -1.132 175.534 176.870 -0.340 0.000 1.014 80 L CA -0.323 54.181 54.840 -0.559 0.000 0.815 80 L CB 1.023 42.267 42.059 -1.359 0.000 1.247 80 L HN 0.587 nan 8.230 nan 0.000 0.421 81 K N 6.464 126.712 120.400 -0.252 0.000 2.318 81 K HA 0.646 4.962 4.320 -0.007 0.000 0.249 81 K C -1.303 175.159 176.600 -0.229 0.000 0.942 81 K CA -0.828 55.331 56.287 -0.213 0.000 0.808 81 K CB 2.827 35.241 32.500 -0.144 0.000 1.189 81 K HN 0.705 nan 8.250 nan 0.000 0.428 82 M N 2.376 121.852 119.600 -0.206 0.000 2.274 82 M HA 0.293 4.769 4.480 -0.007 0.000 0.272 82 M C -1.944 174.275 176.300 -0.136 0.000 1.053 82 M CA -0.553 54.639 55.300 -0.179 0.000 0.978 82 M CB 1.613 34.100 32.600 -0.187 0.000 1.836 82 M HN 0.507 nan 8.290 nan 0.000 0.484 83 N N 1.500 120.134 118.700 -0.111 0.000 2.478 83 N HA 0.500 5.236 4.740 -0.007 0.000 0.275 83 N C -0.556 174.916 175.510 -0.063 0.000 1.221 83 N CA -0.236 52.764 53.050 -0.083 0.000 0.979 83 N CB 1.273 39.715 38.487 -0.074 0.000 1.202 83 N HN 0.843 nan 8.380 nan 0.000 0.564 84 S N -0.516 115.155 115.700 -0.047 0.000 3.550 84 S HA -0.177 4.289 4.470 -0.007 0.000 0.372 84 S C 0.148 174.734 174.600 -0.024 0.000 0.966 84 S CA 0.083 58.265 58.200 -0.031 0.000 1.229 84 S CB -1.720 61.464 63.200 -0.027 0.000 0.917 84 S HN 0.367 nan 8.310 nan 0.000 0.496 85 L N 0.983 122.190 121.223 -0.027 0.000 2.490 85 L HA 0.092 4.428 4.340 -0.007 0.000 0.274 85 L C 1.053 177.926 176.870 0.005 0.000 1.201 85 L CA 0.606 55.437 54.840 -0.015 0.000 0.869 85 L CB 0.277 42.321 42.059 -0.024 0.000 1.123 85 L HN 0.467 nan 8.230 nan 0.000 0.484 86 Q N 0.984 120.796 119.800 0.019 0.000 2.204 86 Q HA 0.242 4.578 4.340 -0.007 0.000 0.254 86 Q C 1.013 177.040 176.000 0.044 0.000 0.981 86 Q CA -0.682 55.138 55.803 0.029 0.000 0.897 86 Q CB 1.718 30.474 28.738 0.030 0.000 1.273 86 Q HN 0.595 nan 8.270 nan 0.000 0.464 87 T N 0.461 115.043 114.554 0.046 0.000 2.665 87 T HA -0.214 4.132 4.350 -0.007 0.000 0.268 87 T C 0.821 175.561 174.700 0.067 0.000 1.035 87 T CA 1.974 64.109 62.100 0.060 0.000 1.151 87 T CB -0.291 68.608 68.868 0.052 0.000 0.862 87 T HN 0.629 nan 8.240 nan 0.000 0.438 88 D N 0.917 121.351 120.400 0.057 0.000 2.220 88 D HA -0.124 4.512 4.640 -0.007 0.000 0.198 88 D C 1.654 177.998 176.300 0.073 0.000 1.001 88 D CA 1.052 55.087 54.000 0.058 0.000 0.875 88 D CB -0.190 40.639 40.800 0.048 0.000 0.921 88 D HN 0.398 nan 8.370 nan 0.000 0.454 89 D N -0.593 119.861 120.400 0.090 0.000 2.355 89 D HA -0.022 4.614 4.640 -0.007 0.000 0.218 89 D C 0.123 176.544 176.300 0.202 0.000 1.004 89 D CA 0.344 54.431 54.000 0.146 0.000 0.880 89 D CB -0.152 40.727 40.800 0.131 0.000 0.911 89 D HN 0.104 nan 8.370 nan 0.000 0.528 90 T N 1.664 116.302 114.554 0.141 0.000 2.778 90 T HA 0.340 4.686 4.350 -0.007 0.000 0.282 90 T C 0.253 175.030 174.700 0.128 0.000 0.983 90 T CA 0.191 62.378 62.100 0.144 0.000 1.193 90 T CB 0.471 69.409 68.868 0.117 0.000 0.938 90 T HN 0.166 nan 8.240 nan 0.000 0.523 91 A N 3.299 126.222 122.820 0.172 0.000 2.544 91 A HA 0.605 4.921 4.320 -0.007 0.000 0.291 91 A C -1.046 176.575 177.584 0.062 0.000 1.055 91 A CA -0.829 51.220 52.037 0.020 0.000 0.651 91 A CB 0.925 19.772 19.000 -0.256 0.000 1.296 91 A HN 0.542 nan 8.150 nan 0.000 0.431 92 V N 1.243 121.110 119.914 -0.079 0.000 2.406 92 V HA 0.392 4.508 4.120 -0.007 0.000 0.272 92 V C -1.135 174.792 176.094 -0.279 0.000 1.043 92 V CA 0.055 62.269 62.300 -0.145 0.000 0.915 92 V CB 0.272 31.948 31.823 -0.245 0.000 0.988 92 V HN 0.626 nan 8.190 nan 0.000 0.466 93 Y N 4.705 124.890 120.300 -0.191 0.000 2.331 93 Y HA 0.573 5.119 4.550 -0.007 0.000 0.338 93 Y C -0.220 175.673 175.900 -0.012 0.000 0.976 93 Y CA -0.670 57.427 58.100 -0.004 0.000 1.137 93 Y CB 1.040 39.552 38.460 0.086 0.000 1.172 93 Y HN 0.538 nan 8.280 nan 0.000 0.478 94 Y N 1.842 122.371 120.300 0.381 0.000 2.387 94 Y HA 0.543 5.089 4.550 -0.007 0.000 0.336 94 Y C 0.232 176.122 175.900 -0.016 0.000 1.067 94 Y CA -1.292 56.960 58.100 0.255 0.000 1.114 94 Y CB 1.184 39.882 38.460 0.397 0.000 1.208 94 Y HN 0.644 nan 8.280 nan 0.000 0.458 95 c N 0.698 119.156 118.600 -0.236 0.000 2.391 95 c HA 0.997 5.563 4.570 -0.007 0.000 0.339 95 c C -0.031 173.757 174.090 -0.503 0.000 1.205 95 c CA -0.871 55.005 56.329 -0.755 0.000 1.937 95 c CB 0.142 41.913 42.510 -1.231 0.000 2.341 95 c HN 0.986 nan 8.230 nan 0.000 0.516 96 A N 2.594 125.018 122.820 -0.660 0.000 2.422 96 A HA 0.721 5.037 4.320 -0.007 0.000 0.302 96 A C -0.610 176.668 177.584 -0.510 0.000 1.041 96 A CA -0.555 51.008 52.037 -0.790 0.000 0.708 96 A CB 0.957 19.034 19.000 -1.539 0.000 1.257 96 A HN 1.045 nan 8.150 nan 0.000 0.414 97 K N 2.323 122.491 120.400 -0.387 0.000 2.218 97 K HA 0.304 4.620 4.320 -0.007 0.000 0.276 97 K C -0.594 175.936 176.600 -0.117 0.000 1.022 97 K CA -0.293 55.794 56.287 -0.334 0.000 0.946 97 K CB 0.292 32.427 32.500 -0.609 0.000 1.000 97 K HN 0.905 nan 8.250 nan 0.000 0.468 98 H N 1.914 120.920 119.070 -0.107 0.000 2.732 98 H HA 0.034 4.586 4.556 -0.007 0.000 0.351 98 H C -1.123 174.314 175.328 0.182 0.000 1.090 98 H CA -0.431 55.639 56.048 0.038 0.000 1.431 98 H CB 0.683 30.489 29.762 0.073 0.000 1.447 98 H HN 0.611 nan 8.280 nan 0.000 0.582 99 W N 2.405 123.770 121.300 0.107 0.000 3.129 99 W HA 0.421 5.077 4.660 -0.007 0.000 0.333 99 W C -0.599 175.923 176.519 0.006 0.000 1.141 99 W CA 0.364 57.759 57.345 0.084 0.000 1.224 99 W CB 1.313 30.791 29.460 0.030 0.000 1.393 99 W HN 0.995 nan 8.180 nan 0.000 0.499 100 G N 2.547 110.683 108.800 -1.107 0.000 2.746 100 G HA2 0.471 4.427 3.960 -0.007 0.000 0.685 100 G HA3 0.471 4.427 3.960 -0.007 0.000 0.685 100 G C 0.185 174.326 174.900 -1.264 0.000 1.350 100 G CA 0.120 44.319 45.100 -1.502 0.000 0.837 100 G HN 2.494 nan 8.290 nan 0.000 0.564 101 G N -1.061 106.647 108.800 -1.820 0.000 2.760 101 G HA2 0.179 4.135 3.960 -0.007 0.000 0.246 101 G HA3 0.179 4.135 3.960 -0.007 0.000 0.246 101 G C 0.285 174.887 174.900 -0.497 0.000 1.359 101 G CA 0.858 45.223 45.100 -1.226 0.000 0.861 101 G HN 2.226 nan 8.290 nan 0.000 0.541 102 Y N 0.016 120.015 120.300 -0.501 0.000 2.347 102 Y HA 0.344 4.890 4.550 -0.007 0.000 0.274 102 Y C 2.748 178.488 175.900 -0.268 0.000 1.124 102 Y CA 2.419 60.286 58.100 -0.388 0.000 1.208 102 Y CB -0.335 37.853 38.460 -0.453 0.000 1.142 102 Y HN 0.769 nan 8.280 nan 0.000 0.506 103 Y N -1.280 118.940 120.300 -0.134 0.000 2.445 103 Y HA 0.525 5.071 4.550 -0.007 0.000 0.247 103 Y C -0.439 175.389 175.900 -0.120 0.000 1.129 103 Y CA -1.069 56.887 58.100 -0.241 0.000 1.251 103 Y CB -0.173 38.113 38.460 -0.290 0.000 1.176 103 Y HN -0.129 nan 8.280 nan 0.000 0.522 104 I N 4.581 125.150 120.570 -0.002 0.000 2.410 104 I HA 0.372 4.538 4.170 -0.007 0.000 0.286 104 I C -2.486 173.603 176.117 -0.047 0.000 1.009 104 I CA -2.590 58.766 61.300 0.093 0.000 1.111 104 I CB 1.886 39.965 38.000 0.131 0.000 1.262 104 I HN -0.165 nan 8.210 nan 0.000 0.443 105 P HA -0.047 nan 4.420 nan 0.000 0.266 105 P C -0.072 177.217 177.300 -0.019 0.000 1.195 105 P CA 0.099 63.080 63.100 -0.198 0.000 0.768 105 P CB 0.525 31.955 31.700 -0.450 0.000 0.838 106 Y N 1.563 121.811 120.300 -0.088 0.000 2.373 106 Y HA 0.166 4.712 4.550 -0.007 0.000 0.293 106 Y C 1.926 177.906 175.900 0.133 0.000 1.129 106 Y CA 0.976 59.078 58.100 0.004 0.000 1.226 106 Y CB -0.623 37.817 38.460 -0.032 0.000 1.000 106 Y HN 0.556 nan 8.280 nan 0.000 0.549 107 G N -1.416 107.590 108.800 0.345 0.000 2.430 107 G HA2 0.443 4.399 3.960 -0.007 0.000 0.300 107 G HA3 0.443 4.399 3.960 -0.007 0.000 0.300 107 G C -1.484 173.560 174.900 0.239 0.000 1.330 107 G CA -1.095 44.175 45.100 0.284 0.000 0.813 107 G HN -0.118 nan 8.290 nan 0.000 0.487 108 M N 2.086 121.804 119.600 0.197 0.000 2.044 108 M HA 0.258 4.734 4.480 -0.007 0.000 0.333 108 M C 0.449 176.830 176.300 0.133 0.000 1.004 108 M CA -0.747 54.617 55.300 0.106 0.000 0.954 108 M CB 1.771 34.331 32.600 -0.066 0.000 1.468 108 M HN 0.739 nan 8.290 nan 0.000 0.414 109 D N 0.858 121.275 120.400 0.028 0.000 2.240 109 D HA -0.038 4.598 4.640 -0.007 0.000 0.206 109 D C 0.179 176.307 176.300 -0.286 0.000 0.963 109 D CA 1.252 55.142 54.000 -0.182 0.000 0.863 109 D CB 0.316 40.892 40.800 -0.373 0.000 0.973 109 D HN 0.451 nan 8.370 nan 0.000 0.501 110 H N -1.080 117.974 119.070 -0.025 0.000 2.600 110 H HA 0.320 4.872 4.556 -0.007 0.000 0.357 110 H C -1.071 174.275 175.328 0.030 0.000 1.106 110 H CA -0.701 55.364 56.048 0.029 0.000 1.193 110 H CB 1.134 30.829 29.762 -0.111 0.000 1.594 110 H HN 0.013 nan 8.280 nan 0.000 0.526 111 W N 0.775 122.089 121.300 0.023 0.000 2.781 111 W HA 0.511 5.167 4.660 -0.007 0.000 0.345 111 W C 0.715 177.256 176.519 0.037 0.000 1.085 111 W CA -0.672 56.670 57.345 -0.005 0.000 1.198 111 W CB 1.233 30.651 29.460 -0.070 0.000 1.423 111 W HN 0.682 nan 8.180 nan 0.000 0.532 112 G N 0.287 109.254 108.800 0.277 0.000 2.621 112 G HA2 0.113 4.069 3.960 -0.007 0.000 0.271 112 G HA3 0.113 4.069 3.960 -0.007 0.000 0.271 112 G C 0.294 175.398 174.900 0.339 0.000 1.236 112 G CA -0.398 44.837 45.100 0.224 0.000 0.958 112 G HN 0.614 nan 8.290 nan 0.000 0.512 113 Q N -0.698 119.243 119.800 0.235 0.000 2.369 113 Q HA 0.182 4.518 4.340 -0.007 0.000 0.206 113 Q C 1.274 177.433 176.000 0.266 0.000 0.963 113 Q CA 0.757 56.694 55.803 0.223 0.000 0.894 113 Q CB -0.079 28.729 28.738 0.118 0.000 0.965 113 Q HN 1.042 nan 8.270 nan 0.000 0.475 114 G N 0.353 109.269 108.800 0.193 0.000 2.721 114 G HA2 -0.201 3.755 3.960 -0.007 0.000 0.686 114 G HA3 -0.201 3.755 3.960 -0.007 0.000 0.686 114 G C -0.669 174.188 174.900 -0.072 0.000 1.236 114 G CA -0.139 44.832 45.100 -0.216 0.000 0.786 114 G HN 0.100 nan 8.290 nan 0.000 0.616 115 T N 0.649 115.175 114.554 -0.046 0.000 2.863 115 T HA 0.749 5.095 4.350 -0.007 0.000 0.285 115 T C 0.344 175.053 174.700 0.015 0.000 1.009 115 T CA 0.368 62.471 62.100 0.004 0.000 0.989 115 T CB 1.274 70.166 68.868 0.041 0.000 1.004 115 T HN 0.981 nan 8.240 nan 0.000 0.455 116 T N 3.848 118.399 114.554 -0.005 0.000 2.744 116 T HA 0.529 4.875 4.350 -0.007 0.000 0.291 116 T C -0.396 174.308 174.700 0.007 0.000 0.957 116 T CA -0.477 61.629 62.100 0.009 0.000 1.002 116 T CB 0.861 69.714 68.868 -0.026 0.000 0.919 116 T HN 0.462 nan 8.240 nan 0.000 0.468 117 V N 4.266 124.221 119.914 0.069 0.000 2.384 117 V HA 0.408 4.524 4.120 -0.007 0.000 0.287 117 V C 0.292 176.416 176.094 0.050 0.000 1.020 117 V CA -0.802 61.511 62.300 0.022 0.000 0.850 117 V CB 1.575 33.372 31.823 -0.043 0.000 0.987 117 V HN 0.944 nan 8.190 nan 0.000 0.436 118 T N 4.355 118.908 114.554 -0.001 0.000 2.771 118 T HA 0.458 4.804 4.350 -0.007 0.000 0.281 118 T C -0.129 174.608 174.700 0.062 0.000 0.982 118 T CA -0.376 61.746 62.100 0.036 0.000 0.978 118 T CB 1.581 70.433 68.868 -0.027 0.000 0.930 118 T HN 0.327 nan 8.240 nan 0.000 0.447 119 V N 3.858 123.829 119.914 0.094 0.000 2.353 119 V HA 0.643 4.759 4.120 -0.007 0.000 0.264 119 V C 0.239 176.408 176.094 0.125 0.000 1.049 119 V CA -0.137 62.214 62.300 0.085 0.000 0.896 119 V CB 0.587 32.450 31.823 0.066 0.000 1.025 119 V HN 0.986 nan 8.190 nan 0.000 0.475 120 S N 3.080 118.865 115.700 0.141 0.000 2.552 120 S HA 0.342 4.808 4.470 -0.007 0.000 0.272 120 S C 0.639 175.320 174.600 0.136 0.000 1.150 120 S CA 0.085 58.391 58.200 0.176 0.000 0.849 120 S CB 2.080 65.498 63.200 0.364 0.000 1.113 120 S HN 0.778 nan 8.310 nan 0.000 0.458 121 S N 1.867 117.618 115.700 0.084 0.000 2.548 121 S HA 0.478 4.943 4.470 -0.007 0.000 0.215 121 S C 0.911 175.543 174.600 0.054 0.000 0.976 121 S CA 0.209 58.441 58.200 0.054 0.000 0.908 121 S CB -0.230 62.983 63.200 0.022 0.000 0.781 121 S HN 1.176 nan 8.310 nan 0.000 0.519 122 A N 1.892 124.749 122.820 0.062 0.000 2.332 122 A HA 0.675 4.991 4.320 -0.007 0.000 0.258 122 A C 0.413 178.101 177.584 0.173 0.000 1.087 122 A CA -0.296 51.751 52.037 0.017 0.000 0.802 122 A CB 0.542 19.385 19.000 -0.261 0.000 1.042 122 A HN 0.394 nan 8.150 nan 0.000 0.489 123 S N -0.040 115.743 115.700 0.137 0.000 2.654 123 S HA 0.494 4.960 4.470 -0.007 0.000 0.283 123 S C 0.340 175.109 174.600 0.282 0.000 1.180 123 S CA -0.292 58.012 58.200 0.173 0.000 1.021 123 S CB 0.637 63.895 63.200 0.098 0.000 1.018 123 S HN 0.778 nan 8.310 nan 0.000 0.532 124 T N 3.144 117.837 114.554 0.231 0.000 2.940 124 T HA 0.234 4.580 4.350 -0.007 0.000 0.309 124 T C -0.255 174.595 174.700 0.250 0.000 1.056 124 T CA 0.359 62.608 62.100 0.249 0.000 1.137 124 T CB 0.092 69.043 68.868 0.139 0.000 0.976 124 T HN 0.603 nan 8.240 nan 0.000 0.547 125 K N 1.508 122.101 120.400 0.321 0.000 2.535 125 K HA 0.546 4.862 4.320 -0.007 0.000 0.250 125 K C -0.084 176.660 176.600 0.239 0.000 0.948 125 K CA -0.677 55.757 56.287 0.245 0.000 0.796 125 K CB 1.422 34.046 32.500 0.206 0.000 1.216 125 K HN 0.731 nan 8.250 nan 0.000 0.432 126 G N 3.592 112.503 108.800 0.185 0.000 2.476 126 G HA2 0.391 4.347 3.960 -0.007 0.000 0.269 126 G HA3 0.391 4.347 3.960 -0.007 0.000 0.269 126 G C -2.452 172.458 174.900 0.016 0.000 1.195 126 G CA -1.143 44.028 45.100 0.120 0.000 0.843 126 G HN 0.434 nan 8.290 nan 0.000 0.545 127 P HA 0.226 nan 4.420 nan 0.000 0.278 127 P C -0.282 176.956 177.300 -0.103 0.000 1.238 127 P CA -0.332 62.735 63.100 -0.055 0.000 0.794 127 P CB 1.438 33.028 31.700 -0.184 0.000 0.955 128 S N 0.742 116.365 115.700 -0.129 0.000 2.537 128 S HA 0.350 4.816 4.470 -0.007 0.000 0.275 128 S C 0.033 174.280 174.600 -0.588 0.000 1.272 128 S CA -0.496 57.488 58.200 -0.360 0.000 1.050 128 S CB 0.441 63.444 63.200 -0.328 0.000 0.961 128 S HN 0.230 nan 8.310 nan 0.000 0.496 129 V N 4.393 123.884 119.914 -0.705 0.000 2.407 129 V HA 0.530 4.646 4.120 -0.007 0.000 0.291 129 V C -1.059 174.687 176.094 -0.579 0.000 1.018 129 V CA -0.679 61.302 62.300 -0.531 0.000 0.842 129 V CB 0.421 32.080 31.823 -0.273 0.000 0.996 129 V HN 0.713 nan 8.190 nan 0.000 0.426 130 F N 5.579 125.545 119.950 0.026 0.000 2.522 130 F HA 0.721 5.243 4.527 -0.007 0.000 0.324 130 F C -2.178 173.652 175.800 0.050 0.000 1.077 130 F CA -2.999 55.022 58.000 0.035 0.000 0.944 130 F CB 1.717 40.740 39.000 0.038 0.000 1.175 130 F HN 0.267 nan 8.300 nan 0.000 0.468 131 P HA 0.257 nan 4.420 nan 0.000 0.275 131 P C -0.990 176.419 177.300 0.182 0.000 1.228 131 P CA -0.211 63.002 63.100 0.189 0.000 0.786 131 P CB 1.138 32.933 31.700 0.158 0.000 0.927 132 L N 1.860 123.191 121.223 0.181 0.000 2.283 132 L HA 0.492 4.828 4.340 -0.007 0.000 0.281 132 L C 0.694 177.633 176.870 0.115 0.000 1.033 132 L CA -0.867 54.057 54.840 0.140 0.000 0.848 132 L CB 0.951 43.100 42.059 0.150 0.000 1.226 132 L HN 0.356 nan 8.230 nan 0.000 0.429 133 A N 5.775 128.647 122.820 0.087 0.000 2.409 133 A HA 0.630 4.946 4.320 -0.007 0.000 0.262 133 A C -1.763 175.845 177.584 0.041 0.000 1.113 133 A CA -0.998 51.081 52.037 0.069 0.000 0.790 133 A CB -0.270 18.767 19.000 0.062 0.000 1.046 133 A HN 0.503 nan 8.150 nan 0.000 0.496 141 G N 1.987 110.783 108.800 -0.006 0.000 2.934 141 G HA2 -0.286 3.670 3.960 -0.007 0.000 0.231 141 G HA3 -0.286 3.670 3.960 -0.007 0.000 0.231 141 G C 0.778 175.675 174.900 -0.005 0.000 1.235 141 G CA 0.690 45.787 45.100 -0.005 0.000 0.812 141 G HN 1.806 nan 8.290 nan 0.000 0.521 142 G N -1.366 107.429 108.800 -0.007 0.000 5.103 142 G HA2 0.503 4.459 3.960 -0.007 0.000 0.233 142 G HA3 0.503 4.459 3.960 -0.007 0.000 0.233 142 G C -0.281 174.611 174.900 -0.013 0.000 0.910 142 G CA 1.191 46.287 45.100 -0.007 0.000 0.763 142 G HN 0.962 nan 8.290 nan 0.000 0.290 143 T N 0.536 115.079 114.554 -0.019 0.000 2.952 143 T HA 0.701 5.047 4.350 -0.007 0.000 0.305 143 T C -0.907 173.770 174.700 -0.039 0.000 1.064 143 T CA -0.007 62.075 62.100 -0.031 0.000 1.008 143 T CB 1.965 70.817 68.868 -0.027 0.000 1.078 143 T HN 0.702 nan 8.240 nan 0.000 0.459 144 A N 2.065 124.846 122.820 -0.065 0.000 2.343 144 A HA 0.853 5.169 4.320 -0.007 0.000 0.308 144 A C -0.189 177.323 177.584 -0.119 0.000 1.092 144 A CA -0.761 51.229 52.037 -0.078 0.000 0.751 144 A CB 0.972 19.924 19.000 -0.080 0.000 1.203 144 A HN 1.042 nan 8.150 nan 0.000 0.452 145 A N 2.436 125.204 122.820 -0.087 0.000 2.320 145 A HA 0.667 4.983 4.320 -0.007 0.000 0.287 145 A C -0.144 177.379 177.584 -0.102 0.000 1.181 145 A CA -0.202 51.778 52.037 -0.095 0.000 0.831 145 A CB -0.283 18.698 19.000 -0.032 0.000 1.102 145 A HN 1.886 nan 8.150 nan 0.000 0.513 146 L N 0.714 121.835 121.223 -0.171 0.000 2.303 146 L HA 1.105 5.441 4.340 -0.007 0.000 0.256 146 L C 0.045 176.872 176.870 -0.072 0.000 1.034 146 L CA -0.199 54.576 54.840 -0.108 0.000 0.832 146 L CB 1.809 43.776 42.059 -0.153 0.000 1.403 146 L HN 1.046 nan 8.230 nan 0.000 0.419 147 G N -1.196 107.698 108.800 0.157 0.000 2.489 147 G HA2 0.546 4.502 3.960 -0.007 0.000 0.305 147 G HA3 0.546 4.502 3.960 -0.007 0.000 0.305 147 G C -2.042 173.142 174.900 0.474 0.000 1.311 147 G CA -0.421 44.925 45.100 0.410 0.000 0.813 147 G HN 0.817 nan 8.290 nan 0.000 0.480 148 c N -0.553 118.291 118.600 0.407 0.000 2.626 148 c HA 0.724 5.290 4.570 -0.007 0.000 0.310 148 c C -0.530 173.671 174.090 0.186 0.000 1.191 148 c CA -0.572 55.881 56.329 0.206 0.000 1.517 148 c CB 0.976 43.492 42.510 0.011 0.000 2.102 148 c HN 0.770 nan 8.230 nan 0.000 0.479 149 L N 4.135 125.468 121.223 0.184 0.000 2.265 149 L HA 0.666 5.002 4.340 -0.007 0.000 0.289 149 L C -0.584 176.373 176.870 0.146 0.000 1.033 149 L CA 0.211 55.175 54.840 0.207 0.000 0.814 149 L CB 1.006 43.238 42.059 0.289 0.000 1.203 149 L HN 0.522 nan 8.230 nan 0.000 0.423 150 V N 5.916 125.904 119.914 0.124 0.000 2.328 150 V HA 0.487 4.603 4.120 -0.007 0.000 0.278 150 V C 0.033 176.246 176.094 0.200 0.000 1.021 150 V CA -0.655 61.680 62.300 0.058 0.000 0.838 150 V CB 1.013 32.816 31.823 -0.032 0.000 0.999 150 V HN 0.739 nan 8.190 nan 0.000 0.447 151 K N 2.717 123.222 120.400 0.175 0.000 2.375 151 K HA 0.479 4.795 4.320 -0.007 0.000 0.249 151 K C -1.049 175.687 176.600 0.227 0.000 0.942 151 K CA -0.626 55.806 56.287 0.242 0.000 0.806 151 K CB 1.361 34.041 32.500 0.300 0.000 1.227 151 K HN 0.636 nan 8.250 nan 0.000 0.430 152 D N 2.177 122.681 120.400 0.174 0.000 3.133 152 D HA -0.227 4.409 4.640 -0.007 0.000 0.239 152 D C -1.426 174.966 176.300 0.154 0.000 1.136 152 D CA 1.338 55.402 54.000 0.107 0.000 0.898 152 D CB -1.206 39.656 40.800 0.104 0.000 0.959 152 D HN 0.498 nan 8.370 nan 0.000 0.415 153 Y N -1.032 119.305 120.300 0.062 0.000 2.562 153 Y HA 0.791 5.338 4.550 -0.005 0.000 0.345 153 Y C -1.492 174.543 175.900 0.224 0.000 1.045 153 Y CA -1.771 56.316 58.100 -0.023 0.000 1.028 153 Y CB 1.653 39.910 38.460 -0.339 0.000 1.297 153 Y HN 0.003 nan 8.280 nan 0.000 0.463 154 F N 4.281 124.315 119.950 0.140 0.000 2.654 154 F HA 0.690 5.215 4.527 -0.003 0.000 0.314 154 F C -3.141 172.869 175.800 0.350 0.000 1.116 154 F CA -1.985 56.155 58.000 0.233 0.000 1.017 154 F CB 2.359 41.451 39.000 0.153 0.000 1.285 154 F HN 0.452 nan 8.300 nan 0.000 0.448 155 P HA 0.234 nan 4.420 nan 0.000 0.284 155 P C -0.894 176.340 177.300 -0.111 0.000 1.292 155 P CA -0.257 62.360 63.100 -0.805 0.000 0.800 155 P CB 1.062 32.215 31.700 -0.911 0.000 1.188 156 E N 0.365 120.374 120.200 -0.318 0.000 2.422 156 E HA 0.135 4.481 4.350 -0.007 0.000 0.260 156 E C -1.791 174.775 176.600 -0.057 0.000 1.108 156 E CA -0.735 55.571 56.400 -0.156 0.000 0.943 156 E CB -0.439 29.069 29.700 -0.320 0.000 0.961 156 E HN 0.427 nan 8.360 nan 0.000 0.443 157 P HA 0.230 nan 4.420 nan 0.000 0.286 157 P C -0.722 176.609 177.300 0.053 0.000 1.292 157 P CA -0.584 62.528 63.100 0.021 0.000 0.842 157 P CB 1.032 32.723 31.700 -0.014 0.000 1.207 158 V N -3.613 116.252 119.914 -0.082 0.000 2.732 158 V HA 0.712 4.828 4.120 -0.007 0.000 0.310 158 V C 0.001 176.032 176.094 -0.106 0.000 1.053 158 V CA -0.533 61.662 62.300 -0.175 0.000 0.957 158 V CB 1.201 32.728 31.823 -0.493 0.000 1.018 158 V HN 0.624 nan 8.190 nan 0.000 0.452 159 T N 2.434 116.932 114.554 -0.094 0.000 2.867 159 T HA 0.691 5.037 4.350 -0.007 0.000 0.282 159 T C -0.809 173.831 174.700 -0.100 0.000 1.000 159 T CA -0.283 61.774 62.100 -0.072 0.000 1.042 159 T CB 1.150 69.986 68.868 -0.055 0.000 0.973 159 T HN 0.817 nan 8.240 nan 0.000 0.465 160 V N 4.649 124.513 119.914 -0.083 0.000 2.588 160 V HA 0.732 4.848 4.120 -0.007 0.000 0.304 160 V C 0.021 176.051 176.094 -0.106 0.000 1.042 160 V CA -0.798 61.424 62.300 -0.130 0.000 0.877 160 V CB 1.693 33.449 31.823 -0.111 0.000 0.996 160 V HN 1.061 nan 8.190 nan 0.000 0.425 161 S N 3.205 118.793 115.700 -0.186 0.000 2.704 161 S HA 0.835 5.301 4.470 -0.007 0.000 0.296 161 S C -1.892 172.545 174.600 -0.272 0.000 1.138 161 S CA -0.713 57.429 58.200 -0.097 0.000 0.875 161 S CB 2.050 65.233 63.200 -0.029 0.000 1.151 161 S HN 0.527 nan 8.310 nan 0.000 0.500 162 W N 0.812 122.123 121.300 0.019 0.000 2.683 162 W HA 0.531 5.187 4.660 -0.007 0.000 0.329 162 W C -0.417 176.128 176.519 0.043 0.000 1.037 162 W CA -0.242 57.131 57.345 0.047 0.000 1.232 162 W CB 1.007 30.509 29.460 0.070 0.000 1.390 162 W HN 0.857 nan 8.180 nan 0.000 0.465 163 N N 1.864 120.709 118.700 0.241 0.000 2.727 163 N HA -0.229 4.507 4.740 -0.007 0.000 0.251 163 N C 0.161 175.716 175.510 0.074 0.000 1.040 163 N CA 1.484 54.615 53.050 0.136 0.000 0.712 163 N CB -1.806 36.762 38.487 0.135 0.000 0.912 163 N HN 0.520 nan 8.380 nan 0.000 0.545 164 S N -2.464 113.258 115.700 0.037 0.000 3.533 164 S HA -0.147 4.319 4.470 -0.007 0.000 0.347 164 S C 1.466 176.082 174.600 0.026 0.000 1.101 164 S CA 1.893 60.100 58.200 0.012 0.000 1.009 164 S CB -1.494 61.708 63.200 0.003 0.000 0.916 164 S HN 1.713 nan 8.310 nan 0.000 0.496 165 G N -0.520 108.312 108.800 0.054 0.000 2.217 165 G HA2 -0.159 3.797 3.960 -0.007 0.000 0.246 165 G HA3 -0.159 3.797 3.960 -0.007 0.000 0.246 165 G C 0.961 175.899 174.900 0.063 0.000 0.990 165 G CA 0.905 46.040 45.100 0.057 0.000 0.627 165 G HN 1.646 nan 8.290 nan 0.000 0.522 166 A N -0.677 122.181 122.820 0.063 0.000 1.940 166 A HA 0.399 4.715 4.320 -0.007 0.000 0.219 166 A C 1.350 178.973 177.584 0.066 0.000 1.176 166 A CA 1.833 53.901 52.037 0.052 0.000 0.631 166 A CB -0.060 18.965 19.000 0.040 0.000 0.814 166 A HN 1.343 nan 8.150 nan 0.000 0.446 167 L N -0.509 120.781 121.223 0.112 0.000 2.262 167 L HA 0.478 4.814 4.340 -0.007 0.000 0.288 167 L C 0.775 177.701 176.870 0.093 0.000 1.035 167 L CA 0.375 55.282 54.840 0.111 0.000 0.820 167 L CB 1.355 43.519 42.059 0.175 0.000 1.204 167 L HN 0.132 nan 8.230 nan 0.000 0.424 168 T N 0.761 115.335 114.554 0.034 0.000 3.056 168 T HA 0.194 4.540 4.350 -0.007 0.000 0.243 168 T C 0.602 175.276 174.700 -0.044 0.000 0.995 168 T CA 0.241 62.346 62.100 0.009 0.000 1.091 168 T CB 0.289 69.159 68.868 0.005 0.000 0.990 168 T HN 0.591 nan 8.240 nan 0.000 0.464 169 S N 0.442 116.110 115.700 -0.054 0.000 2.580 169 S HA 0.461 4.927 4.470 -0.007 0.000 0.274 169 S C 1.370 175.886 174.600 -0.140 0.000 1.329 169 S CA 0.237 58.386 58.200 -0.086 0.000 1.036 169 S CB 0.844 64.008 63.200 -0.060 0.000 0.919 169 S HN 0.728 nan 8.310 nan 0.000 0.515 170 G N 0.737 109.428 108.800 -0.182 0.000 2.179 170 G HA2 -0.241 3.715 3.960 -0.007 0.000 0.260 170 G HA3 -0.241 3.715 3.960 -0.007 0.000 0.260 170 G C 0.065 174.765 174.900 -0.332 0.000 0.977 170 G CA 0.077 45.039 45.100 -0.229 0.000 0.641 170 G HN 0.713 nan 8.290 nan 0.000 0.533 171 V N 1.853 121.562 119.914 -0.343 0.000 2.546 171 V HA 0.575 4.691 4.120 -0.007 0.000 0.284 171 V C 0.183 175.999 176.094 -0.463 0.000 1.050 171 V CA -0.525 61.590 62.300 -0.307 0.000 0.981 171 V CB 1.497 33.244 31.823 -0.126 0.000 0.990 171 V HN 0.344 nan 8.190 nan 0.000 0.474 172 H N 2.032 121.024 119.070 -0.130 0.000 3.078 172 H HA 0.327 4.879 4.556 -0.007 0.000 0.319 172 H C -0.581 174.571 175.328 -0.293 0.000 0.995 172 H CA -0.440 55.442 56.048 -0.276 0.000 1.417 172 H CB 1.801 31.307 29.762 -0.426 0.000 1.598 172 H HN 0.591 nan 8.280 nan 0.000 0.515 173 T N 5.108 119.608 114.554 -0.090 0.000 2.832 173 T HA 0.241 4.587 4.350 -0.007 0.000 0.313 173 T C 0.587 175.254 174.700 -0.054 0.000 1.035 173 T CA -0.499 61.599 62.100 -0.004 0.000 0.950 173 T CB -0.290 68.617 68.868 0.064 0.000 0.984 173 T HN 0.170 nan 8.240 nan 0.000 0.486 174 F N 3.685 123.713 119.950 0.131 0.000 2.563 174 F HA 0.251 4.774 4.527 -0.006 0.000 0.363 174 F C -1.409 174.453 175.800 0.102 0.000 1.123 174 F CA -1.932 56.130 58.000 0.104 0.000 1.307 174 F CB -0.227 38.828 39.000 0.092 0.000 1.115 174 F HN 0.338 nan 8.300 nan 0.000 0.592 175 P HA 0.032 nan 4.420 nan 0.000 0.266 175 P C -0.769 176.672 177.300 0.236 0.000 1.186 175 P CA -0.090 63.136 63.100 0.210 0.000 0.767 175 P CB 0.355 32.163 31.700 0.179 0.000 0.820 176 A N 2.644 125.595 122.820 0.219 0.000 2.366 176 A HA 0.421 4.737 4.320 -0.007 0.000 0.249 176 A C -0.283 177.451 177.584 0.251 0.000 1.084 176 A CA -0.154 52.042 52.037 0.265 0.000 0.794 176 A CB 0.304 19.477 19.000 0.288 0.000 1.034 176 A HN 0.381 nan 8.150 nan 0.000 0.491 177 V N 2.045 122.095 119.914 0.227 0.000 2.604 177 V HA 0.317 4.433 4.120 -0.007 0.000 0.305 177 V C -0.547 175.584 176.094 0.063 0.000 1.043 177 V CA -0.601 61.783 62.300 0.140 0.000 0.888 177 V CB 1.586 33.450 31.823 0.069 0.000 0.995 177 V HN 0.829 nan 8.190 nan 0.000 0.429 178 L N 5.392 126.572 121.223 -0.070 0.000 2.319 178 L HA 0.387 4.723 4.340 -0.007 0.000 0.280 178 L C 0.335 177.086 176.870 -0.198 0.000 1.099 178 L CA 0.674 55.300 54.840 -0.357 0.000 0.828 178 L CB 0.862 42.643 42.059 -0.464 0.000 1.150 178 L HN 0.710 nan 8.230 nan 0.000 0.442 179 Q N 1.899 121.575 119.800 -0.206 0.000 2.249 179 Q HA 0.233 4.569 4.340 -0.007 0.000 0.226 179 Q C 1.227 177.146 176.000 -0.134 0.000 0.983 179 Q CA 0.225 55.951 55.803 -0.127 0.000 0.930 179 Q CB 0.971 29.652 28.738 -0.095 0.000 1.193 179 Q HN 0.819 nan 8.270 nan 0.000 0.508 180 S N -0.471 115.173 115.700 -0.094 0.000 2.419 180 S HA -0.175 4.290 4.470 -0.007 0.000 0.233 180 S C 1.824 176.364 174.600 -0.100 0.000 1.016 180 S CA 1.316 59.464 58.200 -0.088 0.000 0.974 180 S CB -0.445 62.718 63.200 -0.061 0.000 0.786 180 S HN 0.679 nan 8.310 nan 0.000 0.492 181 S N 0.949 116.590 115.700 -0.099 0.000 2.537 181 S HA 0.221 4.687 4.470 -0.007 0.000 0.240 181 S C 1.735 176.240 174.600 -0.159 0.000 0.981 181 S CA 0.835 58.972 58.200 -0.106 0.000 0.948 181 S CB -1.283 61.868 63.200 -0.083 0.000 0.759 181 S HN 1.658 nan 8.310 nan 0.000 0.531 182 G N 0.231 108.908 108.800 -0.205 0.000 2.162 182 G HA2 -0.226 3.730 3.960 -0.007 0.000 0.260 182 G HA3 -0.226 3.730 3.960 -0.007 0.000 0.260 182 G C -0.132 174.548 174.900 -0.366 0.000 0.976 182 G CA 0.453 45.373 45.100 -0.300 0.000 0.655 182 G HN 0.573 nan 8.290 nan 0.000 0.533 183 L N -0.757 120.304 121.223 -0.271 0.000 2.330 183 L HA 0.710 5.046 4.340 -0.007 0.000 0.271 183 L C 0.358 177.053 176.870 -0.292 0.000 1.013 183 L CA -1.563 53.161 54.840 -0.194 0.000 0.816 183 L CB 1.223 43.234 42.059 -0.080 0.000 1.287 183 L HN 0.064 nan 8.230 nan 0.000 0.435 184 Y N 0.168 120.269 120.300 -0.332 0.000 2.354 184 Y HA 0.487 5.034 4.550 -0.004 0.000 0.322 184 Y C 0.494 176.165 175.900 -0.381 0.000 1.253 184 Y CA 0.036 57.853 58.100 -0.471 0.000 1.272 184 Y CB 1.886 39.808 38.460 -0.896 0.000 1.255 184 Y HN 0.442 nan 8.280 nan 0.000 0.500 185 S N 1.935 117.678 115.700 0.072 0.000 2.533 185 S HA 0.783 5.249 4.470 -0.007 0.000 0.271 185 S C -1.721 173.044 174.600 0.274 0.000 1.143 185 S CA -0.645 57.685 58.200 0.216 0.000 0.891 185 S CB 0.532 63.813 63.200 0.136 0.000 1.105 185 S HN 0.589 nan 8.310 nan 0.000 0.468 186 L N 1.318 122.731 121.223 0.316 0.000 2.510 186 L HA 1.029 5.365 4.340 -0.007 0.000 0.252 186 L C -0.830 176.181 176.870 0.235 0.000 1.091 186 L CA -0.692 54.308 54.840 0.267 0.000 0.888 186 L CB 1.552 43.786 42.059 0.293 0.000 1.507 186 L HN 0.602 nan 8.230 nan 0.000 0.407 187 S N -0.678 115.190 115.700 0.280 0.000 2.547 187 S HA 0.765 5.231 4.470 -0.007 0.000 0.281 187 S C -0.808 174.040 174.600 0.415 0.000 1.118 187 S CA -0.313 58.066 58.200 0.298 0.000 0.947 187 S CB 1.472 64.819 63.200 0.245 0.000 1.053 187 S HN 1.048 nan 8.310 nan 0.000 0.482 188 S N 2.081 117.986 115.700 0.343 0.000 2.462 188 S HA 0.725 5.191 4.470 -0.007 0.000 0.294 188 S C -0.114 174.757 174.600 0.452 0.000 1.144 188 S CA -0.385 58.040 58.200 0.376 0.000 1.088 188 S CB 0.299 63.716 63.200 0.362 0.000 1.009 188 S HN 1.577 nan 8.310 nan 0.000 0.484 189 V N 2.740 122.847 119.914 0.323 0.000 3.019 189 V HA 0.986 5.102 4.120 -0.007 0.000 0.317 189 V C -0.471 175.569 176.094 -0.090 0.000 1.094 189 V CA -0.738 61.669 62.300 0.177 0.000 1.000 189 V CB 1.516 33.471 31.823 0.221 0.000 1.060 189 V HN 0.759 nan 8.190 nan 0.000 0.443 190 V N 1.268 120.989 119.914 -0.322 0.000 2.851 190 V HA 0.624 4.740 4.120 -0.007 0.000 0.307 190 V C -0.236 175.640 176.094 -0.362 0.000 1.129 190 V CA 0.147 62.162 62.300 -0.476 0.000 0.932 190 V CB 2.451 33.707 31.823 -0.944 0.000 1.024 190 V HN 1.186 nan 8.190 nan 0.000 0.426 191 T N 6.442 120.845 114.554 -0.252 0.000 2.771 191 T HA 0.608 4.954 4.350 -0.007 0.000 0.291 191 T C -0.201 174.368 174.700 -0.218 0.000 0.954 191 T CA 0.039 62.025 62.100 -0.191 0.000 1.045 191 T CB 0.998 69.805 68.868 -0.103 0.000 0.917 191 T HN 1.194 nan 8.240 nan 0.000 0.484 192 V N 1.727 121.505 119.914 -0.227 0.000 3.074 192 V HA 0.793 4.909 4.120 -0.007 0.000 0.314 192 V C -2.994 173.046 176.094 -0.090 0.000 1.117 192 V CA -3.411 58.777 62.300 -0.187 0.000 1.014 192 V CB 1.639 33.247 31.823 -0.359 0.000 1.057 192 V HN 0.453 nan 8.190 nan 0.000 0.438 193 P HA 0.282 nan 4.420 nan 0.000 0.271 193 P C 0.745 178.048 177.300 0.005 0.000 1.226 193 P CA 0.263 63.361 63.100 -0.005 0.000 0.765 193 P CB 1.143 32.854 31.700 0.019 0.000 0.835 194 S N 2.052 117.749 115.700 -0.004 0.000 2.400 194 S HA -0.149 4.317 4.470 -0.007 0.000 0.232 194 S C 1.771 176.384 174.600 0.022 0.000 1.025 194 S CA 1.860 60.062 58.200 0.004 0.000 0.993 194 S CB -0.660 62.539 63.200 -0.001 0.000 0.808 194 S HN 0.678 nan 8.310 nan 0.000 0.478 195 S N 1.087 116.800 115.700 0.021 0.000 2.547 195 S HA -0.034 4.431 4.470 -0.007 0.000 0.235 195 S C 1.740 176.364 174.600 0.039 0.000 0.980 195 S CA 1.021 59.236 58.200 0.025 0.000 0.941 195 S CB -0.297 62.913 63.200 0.018 0.000 0.763 195 S HN 0.585 nan 8.310 nan 0.000 0.532 196 S N 1.110 116.848 115.700 0.062 0.000 2.475 196 S HA 0.161 4.627 4.470 -0.007 0.000 0.224 196 S C 1.599 176.274 174.600 0.125 0.000 1.042 196 S CA 0.065 58.319 58.200 0.091 0.000 0.935 196 S CB -0.671 62.612 63.200 0.138 0.000 0.801 196 S HN 0.272 nan 8.310 nan 0.000 0.509 197 L N 2.590 123.901 121.223 0.146 0.000 2.198 197 L HA -0.116 4.220 4.340 -0.007 0.000 0.218 197 L C 2.524 179.459 176.870 0.108 0.000 1.084 197 L CA 1.897 56.830 54.840 0.155 0.000 0.779 197 L CB -1.471 40.640 42.059 0.087 0.000 0.890 197 L HN 0.600 nan 8.230 nan 0.000 0.439 198 G N -2.812 106.028 108.800 0.068 0.000 2.453 198 G HA2 -0.119 3.837 3.960 -0.007 0.000 0.215 198 G HA3 -0.119 3.837 3.960 -0.007 0.000 0.215 198 G C 1.541 176.459 174.900 0.030 0.000 1.147 198 G CA 0.993 46.120 45.100 0.045 0.000 0.802 198 G HN 0.485 nan 8.290 nan 0.000 0.535 199 T N -2.815 111.753 114.554 0.023 0.000 3.018 199 T HA 0.239 4.585 4.350 -0.007 0.000 0.246 199 T C 0.990 175.669 174.700 -0.035 0.000 1.026 199 T CA 0.069 62.168 62.100 -0.002 0.000 1.081 199 T CB 0.197 69.064 68.868 -0.002 0.000 0.970 199 T HN 0.168 nan 8.240 nan 0.000 0.475 200 Q N 3.163 122.930 119.800 -0.055 0.000 2.257 200 Q HA 0.479 4.814 4.340 -0.007 0.000 0.255 200 Q C -0.310 175.522 176.000 -0.280 0.000 0.920 200 Q CA -0.358 55.321 55.803 -0.207 0.000 0.927 200 Q CB 1.322 29.887 28.738 -0.289 0.000 1.229 200 Q HN 0.501 nan 8.270 nan 0.000 0.433 201 T N 1.208 115.581 114.554 -0.301 0.000 2.882 201 T HA 0.490 4.836 4.350 -0.007 0.000 0.287 201 T C -0.852 173.595 174.700 -0.421 0.000 0.992 201 T CA -0.390 61.582 62.100 -0.213 0.000 1.076 201 T CB 0.485 69.308 68.868 -0.074 0.000 0.961 201 T HN 0.456 nan 8.240 nan 0.000 0.490 202 Y N 1.895 122.268 120.300 0.122 0.000 2.338 202 Y HA 0.555 5.101 4.550 -0.007 0.000 0.328 202 Y C -0.110 175.948 175.900 0.263 0.000 0.965 202 Y CA -1.290 56.943 58.100 0.222 0.000 1.208 202 Y CB 1.128 39.719 38.460 0.217 0.000 1.132 202 Y HN 0.597 nan 8.280 nan 0.000 0.469 203 I N 3.947 124.710 120.570 0.321 0.000 2.378 203 I HA 0.363 4.529 4.170 -0.007 0.000 0.291 203 I C -0.234 175.870 176.117 -0.023 0.000 0.992 203 I CA -0.890 60.492 61.300 0.137 0.000 1.154 203 I CB 1.025 39.050 38.000 0.042 0.000 1.315 203 I HN 0.640 nan 8.210 nan 0.000 0.448 204 c N 3.480 121.845 118.600 -0.391 0.000 2.369 204 c HA 0.523 5.089 4.570 -0.007 0.000 0.358 204 c C -0.068 173.732 174.090 -0.484 0.000 1.274 204 c CA -0.793 54.972 56.329 -0.940 0.000 1.935 204 c CB -0.790 40.773 42.510 -1.578 0.000 2.431 204 c HN 0.828 nan 8.230 nan 0.000 0.545 205 N N 2.699 121.150 118.700 -0.416 0.000 2.485 205 N HA 0.512 5.247 4.740 -0.007 0.000 0.243 205 N C -0.944 174.425 175.510 -0.236 0.000 0.987 205 N CA -0.451 52.453 53.050 -0.243 0.000 0.940 205 N CB 1.586 39.980 38.487 -0.155 0.000 1.122 205 N HN 0.640 nan 8.380 nan 0.000 0.509 206 V N 2.204 121.993 119.914 -0.207 0.000 2.394 206 V HA 0.341 4.457 4.120 -0.007 0.000 0.282 206 V C -0.204 175.808 176.094 -0.135 0.000 1.031 206 V CA -0.715 61.473 62.300 -0.186 0.000 0.881 206 V CB 1.181 32.881 31.823 -0.204 0.000 0.982 206 V HN 0.645 nan 8.190 nan 0.000 0.451 207 N N 2.402 121.033 118.700 -0.115 0.000 2.442 207 N HA 0.280 5.016 4.740 -0.007 0.000 0.274 207 N C -0.846 174.638 175.510 -0.044 0.000 1.002 207 N CA -0.425 52.580 53.050 -0.075 0.000 0.910 207 N CB 0.922 39.368 38.487 -0.069 0.000 1.244 207 N HN 0.795 nan 8.380 nan 0.000 0.492 208 H N 3.207 122.191 119.070 -0.143 0.000 2.691 208 H HA 0.168 4.720 4.556 -0.007 0.000 0.281 208 H C 0.455 175.733 175.328 -0.083 0.000 1.121 208 H CA -0.361 55.603 56.048 -0.139 0.000 1.254 208 H CB 0.995 30.668 29.762 -0.148 0.000 1.390 208 H HN 0.512 nan 8.280 nan 0.000 0.491 209 K N 4.472 124.712 120.400 -0.267 0.000 2.002 209 K HA -0.041 4.275 4.320 -0.007 0.000 0.209 209 K C -1.036 175.372 176.600 -0.319 0.000 1.048 209 K CA 1.350 57.499 56.287 -0.230 0.000 0.930 209 K CB -0.679 31.726 32.500 -0.159 0.000 0.714 209 K HN 0.448 nan 8.250 nan 0.000 0.438 210 P HA -0.200 nan 4.420 nan 0.000 0.218 210 P C 0.787 177.938 177.300 -0.248 0.000 1.150 210 P CA 1.903 64.773 63.100 -0.383 0.000 0.841 210 P CB -0.043 31.376 31.700 -0.469 0.000 0.784 211 S N -3.513 112.026 115.700 -0.268 0.000 2.556 211 S HA 0.126 4.591 4.470 -0.007 0.000 0.216 211 S C 0.712 175.303 174.600 -0.015 0.000 0.970 211 S CA -0.091 58.105 58.200 -0.007 0.000 0.912 211 S CB -1.024 62.304 63.200 0.214 0.000 0.790 211 S HN -0.035 nan 8.310 nan 0.000 0.504 212 N N 1.892 120.550 118.700 -0.069 0.000 2.721 212 N HA -0.134 4.602 4.740 -0.007 0.000 0.249 212 N C -0.455 175.045 175.510 -0.016 0.000 1.072 212 N CA 1.340 54.363 53.050 -0.044 0.000 0.710 212 N CB -1.742 36.725 38.487 -0.034 0.000 0.993 212 N HN 0.870 nan 8.380 nan 0.000 0.547 213 T N -2.464 112.093 114.554 0.005 0.000 2.824 213 T HA 0.652 4.998 4.350 -0.007 0.000 0.280 213 T C -0.111 174.581 174.700 -0.014 0.000 0.995 213 T CA -0.765 61.342 62.100 0.011 0.000 1.009 213 T CB 2.218 71.112 68.868 0.042 0.000 0.955 213 T HN 0.118 nan 8.240 nan 0.000 0.452 214 K N 2.393 122.774 120.400 -0.031 0.000 2.579 214 K HA 0.599 4.915 4.320 -0.007 0.000 0.250 214 K C -1.437 175.127 176.600 -0.060 0.000 0.952 214 K CA -0.792 55.465 56.287 -0.049 0.000 0.857 214 K CB 2.275 34.749 32.500 -0.044 0.000 1.123 214 K HN 0.487 nan 8.250 nan 0.000 0.433 215 V N 2.638 122.502 119.914 -0.083 0.000 2.444 215 V HA 0.270 4.386 4.120 -0.007 0.000 0.294 215 V C -0.838 175.189 176.094 -0.112 0.000 1.022 215 V CA -0.949 61.294 62.300 -0.094 0.000 0.850 215 V CB 1.729 33.482 31.823 -0.116 0.000 0.992 215 V HN 0.669 nan 8.190 nan 0.000 0.426 216 D N 3.880 124.225 120.400 -0.091 0.000 2.392 216 D HA 0.433 5.069 4.640 -0.007 0.000 0.228 216 D C -0.298 175.954 176.300 -0.079 0.000 1.074 216 D CA -0.462 53.482 54.000 -0.094 0.000 0.838 216 D CB 2.127 42.889 40.800 -0.064 0.000 1.067 216 D HN 0.317 nan 8.370 nan 0.000 0.511 217 K N 1.913 122.254 120.400 -0.098 0.000 2.339 217 K HA 0.261 4.577 4.320 -0.007 0.000 0.264 217 K C -0.522 176.075 176.600 -0.005 0.000 0.986 217 K CA -0.651 55.605 56.287 -0.052 0.000 0.866 217 K CB 0.913 33.374 32.500 -0.065 0.000 1.103 217 K HN 0.017 nan 8.250 nan 0.000 0.441 218 K N 2.041 122.463 120.400 0.037 0.000 2.379 218 K HA 0.178 4.494 4.320 -0.007 0.000 0.284 218 K C -0.624 176.054 176.600 0.130 0.000 1.044 218 K CA -0.372 55.969 56.287 0.089 0.000 0.974 218 K CB 0.904 33.447 32.500 0.072 0.000 0.962 218 K HN 0.188 nan 8.250 nan 0.000 0.474 219 V N 4.553 124.594 119.914 0.212 0.000 2.259 219 V HA 0.091 4.207 4.120 -0.007 0.000 0.267 219 V C 0.014 176.229 176.094 0.202 0.000 1.051 219 V CA -0.536 61.899 62.300 0.225 0.000 0.830 219 V CB 0.226 32.248 31.823 0.332 0.000 1.080 219 V HN 0.715 nan 8.190 nan 0.000 0.467 220 E N 4.798 125.084 120.200 0.144 0.000 2.283 220 E HA 0.417 4.763 4.350 -0.007 0.000 0.267 220 E C -2.129 174.529 176.600 0.096 0.000 1.045 220 E CA -1.659 54.812 56.400 0.119 0.000 0.884 220 E CB 0.875 30.629 29.700 0.089 0.000 1.106 220 E HN 0.423 nan 8.360 nan 0.000 0.408 221 P HA 0.000 nan 4.420 nan 0.000 0.216 221 P CA 0.000 63.136 63.100 0.060 0.000 0.800 221 P CB 0.000 31.732 31.700 0.053 0.000 0.726