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 3lxf_1_B DATA FIRST_RESID 2 DATA SEQUENCE TAILVTTRDG TRTEIQAEPG LSLMEALRDA GIDELLALCG GCCSCATCHV DATA SEQUENCE LVAPAFADRL PALSGDENDL LDSSDHRTPH SRLSCQITIN DKLEGLEVEI DATA SEQUENCE APED 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.690 174.700 -0.017 0.000 1.109 2 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 2 T CB 0.000 68.869 68.868 0.001 0.000 0.612 3 A N 0.592 123.402 122.820 -0.015 0.000 2.309 3 A HA 0.727 5.047 4.320 0.001 0.000 0.290 3 A C -0.442 177.111 177.584 -0.052 0.000 1.206 3 A CA -0.514 51.509 52.037 -0.025 0.000 0.850 3 A CB -0.658 18.335 19.000 -0.012 0.000 1.118 3 A HN 0.718 nan 8.150 nan 0.000 0.523 4 I N 2.831 123.364 120.570 -0.063 0.000 2.509 4 I HA 0.276 4.446 4.170 0.001 0.000 0.293 4 I C -0.752 175.318 176.117 -0.079 0.000 1.020 4 I CA -0.380 60.861 61.300 -0.099 0.000 1.088 4 I CB 1.958 39.897 38.000 -0.101 0.000 1.267 4 I HN 0.361 nan 8.210 nan 0.000 0.430 5 L N 6.949 128.114 121.223 -0.095 0.000 2.262 5 L HA 0.465 4.805 4.340 0.001 0.000 0.288 5 L C -0.312 176.517 176.870 -0.069 0.000 1.035 5 L CA -0.391 54.409 54.840 -0.066 0.000 0.820 5 L CB 1.096 43.123 42.059 -0.053 0.000 1.204 5 L HN 0.295 nan 8.230 nan 0.000 0.424 6 V N 4.423 124.306 119.914 -0.053 0.000 2.384 6 V HA 0.522 4.642 4.120 0.001 0.000 0.287 6 V C 0.088 176.158 176.094 -0.040 0.000 1.020 6 V CA -0.110 62.160 62.300 -0.049 0.000 0.850 6 V CB 1.998 33.795 31.823 -0.044 0.000 0.987 6 V HN 0.880 nan 8.190 nan 0.000 0.436 7 T N 5.784 120.313 114.554 -0.041 0.000 2.767 7 T HA 0.441 4.791 4.350 0.001 0.000 0.288 7 T C 0.331 175.007 174.700 -0.041 0.000 0.963 7 T CA -0.068 62.010 62.100 -0.037 0.000 1.019 7 T CB 1.013 69.860 68.868 -0.035 0.000 0.923 7 T HN 0.977 nan 8.240 nan 0.000 0.468 8 T N 1.404 115.935 114.554 -0.038 0.000 2.788 8 T HA 0.325 4.675 4.350 0.001 0.000 0.280 8 T C 1.515 176.186 174.700 -0.049 0.000 0.984 8 T CA -0.842 61.233 62.100 -0.041 0.000 0.972 8 T CB 0.933 69.781 68.868 -0.033 0.000 1.039 8 T HN 0.481 nan 8.240 nan 0.000 0.530 9 R N 0.676 121.143 120.500 -0.055 0.000 2.105 9 R HA -0.095 4.246 4.340 0.001 0.000 0.239 9 R C 1.745 178.011 176.300 -0.056 0.000 1.135 9 R CA 1.797 57.856 56.100 -0.069 0.000 0.967 9 R CB -0.458 29.799 30.300 -0.073 0.000 0.861 9 R HN 0.864 nan 8.270 nan 0.000 0.442 10 D N -1.286 119.089 120.400 -0.042 0.000 2.352 10 D HA 0.032 4.673 4.640 0.001 0.000 0.232 10 D C 1.088 177.369 176.300 -0.030 0.000 1.055 10 D CA 0.839 54.819 54.000 -0.034 0.000 0.891 10 D CB 0.207 40.991 40.800 -0.027 0.000 0.897 10 D HN 0.306 nan 8.370 nan 0.000 0.529 11 G N -0.063 108.717 108.800 -0.033 0.000 2.225 11 G HA2 -0.289 3.672 3.960 0.001 0.000 0.254 11 G HA3 -0.289 3.672 3.960 0.001 0.000 0.254 11 G C 0.542 175.428 174.900 -0.024 0.000 0.988 11 G CA 0.494 45.577 45.100 -0.028 0.000 0.625 11 G HN 0.860 nan 8.290 nan 0.000 0.527 12 T N -1.225 113.315 114.554 -0.023 0.000 2.907 12 T HA 0.572 4.922 4.350 0.001 0.000 0.298 12 T C 0.195 174.882 174.700 -0.022 0.000 1.017 12 T CA 0.151 62.239 62.100 -0.020 0.000 1.118 12 T CB 2.056 70.913 68.868 -0.018 0.000 0.948 12 T HN 0.622 nan 8.240 nan 0.000 0.531 13 R N 1.550 122.038 120.500 -0.019 0.000 2.589 13 R HA 0.576 4.917 4.340 0.001 0.000 0.293 13 R C -1.105 175.183 176.300 -0.020 0.000 0.963 13 R CA -0.600 55.488 56.100 -0.021 0.000 0.905 13 R CB 1.459 31.748 30.300 -0.018 0.000 1.144 13 R HN 0.848 nan 8.270 nan 0.000 0.459 14 T N 2.600 117.141 114.554 -0.023 0.000 2.971 14 T HA 0.141 4.492 4.350 0.001 0.000 0.304 14 T C -1.192 173.494 174.700 -0.024 0.000 1.038 14 T CA -0.683 61.404 62.100 -0.021 0.000 1.007 14 T CB 1.657 70.513 68.868 -0.021 0.000 1.055 14 T HN 0.600 nan 8.240 nan 0.000 0.451 15 E N 3.395 123.583 120.200 -0.020 0.000 2.289 15 E HA 0.494 4.844 4.350 0.001 0.000 0.278 15 E C -0.406 176.181 176.600 -0.022 0.000 1.032 15 E CA -0.618 55.769 56.400 -0.022 0.000 0.854 15 E CB 0.508 30.198 29.700 -0.016 0.000 1.046 15 E HN 0.658 nan 8.360 nan 0.000 0.409 16 I N 0.617 121.171 120.570 -0.027 0.000 2.740 16 I HA 0.406 4.577 4.170 0.001 0.000 0.303 16 I C -0.966 175.138 176.117 -0.023 0.000 1.044 16 I CA -1.090 60.196 61.300 -0.023 0.000 1.064 16 I CB 1.996 39.981 38.000 -0.025 0.000 1.249 16 I HN 0.397 nan 8.210 nan 0.000 0.433 17 Q N 3.985 123.774 119.800 -0.017 0.000 2.303 17 Q HA 0.698 5.038 4.340 0.001 0.000 0.257 17 Q C -0.692 175.299 176.000 -0.015 0.000 0.941 17 Q CA -0.666 55.129 55.803 -0.014 0.000 0.931 17 Q CB 1.963 30.695 28.738 -0.009 0.000 1.215 17 Q HN 0.811 nan 8.270 nan 0.000 0.437 18 A N 3.105 125.916 122.820 -0.016 0.000 2.318 18 A HA 0.301 4.622 4.320 0.001 0.000 0.317 18 A C -0.539 177.039 177.584 -0.010 0.000 1.159 18 A CA -0.645 51.383 52.037 -0.016 0.000 0.799 18 A CB 0.880 19.866 19.000 -0.023 0.000 1.194 18 A HN 0.715 nan 8.150 nan 0.000 0.479 19 E N 2.705 122.901 120.200 -0.008 0.000 2.344 19 E HA 0.189 4.539 4.350 0.001 0.000 0.270 19 E C -2.256 174.343 176.600 -0.003 0.000 1.021 19 E CA -1.530 54.867 56.400 -0.004 0.000 0.887 19 E CB 0.539 30.237 29.700 -0.003 0.000 0.997 19 E HN 0.345 nan 8.360 nan 0.000 0.429 20 P HA -0.008 nan 4.420 nan 0.000 0.266 20 P C 0.472 177.773 177.300 0.002 0.000 1.195 20 P CA 0.793 63.894 63.100 0.001 0.000 0.768 20 P CB 0.635 32.337 31.700 0.004 0.000 0.838 21 G N 0.909 109.711 108.800 0.003 0.000 2.284 21 G HA2 -0.233 3.728 3.960 0.001 0.000 0.247 21 G HA3 -0.233 3.728 3.960 0.001 0.000 0.247 21 G C -0.068 174.833 174.900 0.002 0.000 1.012 21 G CA -0.286 44.816 45.100 0.003 0.000 0.618 21 G HN 0.443 nan 8.290 nan 0.000 0.521 22 L N 2.006 123.229 121.223 -0.000 0.000 2.466 22 L HA 0.636 4.976 4.340 0.001 0.000 0.257 22 L C 1.581 178.450 176.870 -0.001 0.000 1.189 22 L CA 0.118 54.958 54.840 -0.001 0.000 0.813 22 L CB 1.143 43.201 42.059 -0.003 0.000 1.118 22 L HN 0.639 nan 8.230 nan 0.000 0.471 23 S N 0.810 116.509 115.700 -0.000 0.000 2.603 23 S HA 0.155 4.626 4.470 0.001 0.000 0.268 23 S C 1.082 175.680 174.600 -0.004 0.000 1.317 23 S CA -0.487 57.713 58.200 -0.000 0.000 1.012 23 S CB 0.496 63.697 63.200 0.002 0.000 0.926 23 S HN 0.535 nan 8.310 nan 0.000 0.539 24 L N 1.960 123.180 121.223 -0.005 0.000 2.042 24 L HA -0.098 4.243 4.340 0.001 0.000 0.210 24 L C 2.423 179.289 176.870 -0.007 0.000 1.076 24 L CA 2.054 56.888 54.840 -0.010 0.000 0.749 24 L CB -0.891 41.160 42.059 -0.013 0.000 0.893 24 L HN 0.928 nan 8.230 nan 0.000 0.432 25 M N -0.552 119.048 119.600 -0.000 0.000 2.080 25 M HA -0.249 4.232 4.480 0.001 0.000 0.260 25 M C 2.090 178.390 176.300 -0.001 0.000 1.068 25 M CA 2.028 57.330 55.300 0.002 0.000 1.109 25 M CB -0.596 32.008 32.600 0.008 0.000 1.342 25 M HN 0.444 nan 8.290 nan 0.000 0.405 26 E N 0.005 120.204 120.200 -0.001 0.000 2.077 26 E HA -0.145 4.205 4.350 0.001 0.000 0.193 26 E C 2.016 178.613 176.600 -0.005 0.000 0.989 26 E CA 1.357 57.756 56.400 -0.002 0.000 0.800 26 E CB -0.184 29.515 29.700 -0.002 0.000 0.746 26 E HN 0.664 nan 8.360 nan 0.000 0.452 27 A N 1.054 123.869 122.820 -0.008 0.000 1.877 27 A HA -0.172 4.149 4.320 0.001 0.000 0.216 27 A C 2.084 179.660 177.584 -0.013 0.000 1.186 27 A CA 0.993 53.023 52.037 -0.011 0.000 0.620 27 A CB -0.469 18.521 19.000 -0.016 0.000 0.822 27 A HN 0.108 nan 8.150 nan 0.000 0.443 28 L N -0.017 121.198 121.223 -0.014 0.000 2.012 28 L HA -0.164 4.176 4.340 0.001 0.000 0.210 28 L C 2.647 179.510 176.870 -0.011 0.000 1.073 28 L CA 1.871 56.702 54.840 -0.015 0.000 0.748 28 L CB -1.030 41.021 42.059 -0.014 0.000 0.891 28 L HN 0.386 nan 8.230 nan 0.000 0.431 29 R N -0.790 119.705 120.500 -0.008 0.000 2.090 29 R HA -0.126 4.214 4.340 0.001 0.000 0.228 29 R C 1.796 178.092 176.300 -0.006 0.000 1.110 29 R CA 1.146 57.243 56.100 -0.006 0.000 0.973 29 R CB -0.370 29.928 30.300 -0.003 0.000 0.869 29 R HN 0.345 nan 8.270 nan 0.000 0.440 30 D N 0.882 121.278 120.400 -0.007 0.000 2.178 30 D HA -0.104 4.537 4.640 0.001 0.000 0.201 30 D C 1.283 177.579 176.300 -0.008 0.000 0.980 30 D CA 1.210 55.206 54.000 -0.006 0.000 0.842 30 D CB -0.019 40.777 40.800 -0.006 0.000 0.948 30 D HN 0.227 nan 8.370 nan 0.000 0.472 31 A N -0.642 122.172 122.820 -0.010 0.000 2.302 31 A HA 0.450 4.771 4.320 0.001 0.000 0.219 31 A C 1.659 179.236 177.584 -0.011 0.000 1.243 31 A CA 0.826 52.856 52.037 -0.011 0.000 0.856 31 A CB -0.349 18.642 19.000 -0.014 0.000 0.893 31 A HN 0.215 nan 8.150 nan 0.000 0.491 32 G N -0.365 108.429 108.800 -0.009 0.000 2.148 32 G HA2 -0.206 3.754 3.960 0.001 0.000 0.254 32 G HA3 -0.206 3.754 3.960 0.001 0.000 0.254 32 G C 0.130 175.024 174.900 -0.010 0.000 0.981 32 G CA 0.146 45.240 45.100 -0.009 0.000 0.670 32 G HN 0.434 nan 8.290 nan 0.000 0.528 33 I N 1.977 122.540 120.570 -0.012 0.000 2.532 33 I HA 0.106 4.276 4.170 0.001 0.000 0.302 33 I C 1.042 177.152 176.117 -0.011 0.000 1.176 33 I CA -0.370 60.922 61.300 -0.013 0.000 1.975 33 I CB -0.454 37.536 38.000 -0.016 0.000 1.536 33 I HN 0.014 nan 8.210 nan 0.000 0.919 34 D N 2.909 123.303 120.400 -0.009 0.000 2.263 34 D HA -0.211 4.429 4.640 0.001 0.000 0.208 34 D C 1.882 178.178 176.300 -0.007 0.000 0.971 34 D CA 1.022 55.017 54.000 -0.007 0.000 0.867 34 D CB 0.241 41.037 40.800 -0.006 0.000 0.929 34 D HN 0.668 nan 8.370 nan 0.000 0.492 35 E N 0.379 120.573 120.200 -0.010 0.000 2.338 35 E HA -0.149 4.201 4.350 0.001 0.000 0.197 35 E C 0.802 177.397 176.600 -0.008 0.000 1.007 35 E CA 0.102 56.496 56.400 -0.011 0.000 0.849 35 E CB -0.151 29.539 29.700 -0.017 0.000 0.774 35 E HN 0.093 nan 8.360 nan 0.000 0.506 36 L N 2.718 123.937 121.223 -0.006 0.000 2.401 36 L HA 0.234 4.574 4.340 0.001 0.000 0.283 36 L C -0.616 176.257 176.870 0.006 0.000 1.151 36 L CA -0.136 54.704 54.840 0.000 0.000 0.942 36 L CB 0.305 42.363 42.059 -0.001 0.000 1.283 36 L HN 0.116 nan 8.230 nan 0.000 0.442 37 L N 4.485 125.714 121.223 0.010 0.000 2.456 37 L HA 0.285 4.625 4.340 0.001 0.000 0.272 37 L C 0.817 177.696 176.870 0.016 0.000 1.189 37 L CA 0.168 55.015 54.840 0.012 0.000 0.846 37 L CB 0.659 42.727 42.059 0.015 0.000 1.111 37 L HN 0.746 nan 8.230 nan 0.000 0.475 38 A N 3.523 126.350 122.820 0.013 0.000 3.248 38 A HA 0.280 4.601 4.320 0.001 0.000 0.315 38 A C 0.874 178.465 177.584 0.012 0.000 0.974 38 A CA -0.451 51.595 52.037 0.014 0.000 0.939 38 A CB 0.155 19.161 19.000 0.010 0.000 1.061 38 A HN 0.607 nan 8.150 nan 0.000 0.481 39 L N 0.526 121.757 121.223 0.014 0.000 2.081 39 L HA -0.202 4.139 4.340 0.001 0.000 0.212 39 L C 2.763 179.639 176.870 0.009 0.000 1.080 39 L CA 2.540 57.386 54.840 0.011 0.000 0.754 39 L CB -1.328 40.739 42.059 0.013 0.000 0.893 39 L HN 0.882 nan 8.230 nan 0.000 0.433 40 C N -1.767 117.538 119.300 0.009 0.000 2.514 40 C HA 0.456 4.917 4.460 0.001 0.000 0.271 40 C C 1.664 176.657 174.990 0.005 0.000 1.399 40 C CA 0.087 59.109 59.018 0.006 0.000 1.765 40 C CB -0.758 26.985 27.740 0.005 0.000 1.893 40 C HN 0.719 nan 8.230 nan 0.000 0.531 41 G N -0.062 108.742 108.800 0.006 0.000 2.140 41 G HA2 0.321 4.281 3.960 0.001 0.000 0.211 41 G HA3 0.321 4.281 3.960 0.001 0.000 0.211 41 G C 0.920 175.823 174.900 0.005 0.000 1.013 41 G CA 0.434 45.536 45.100 0.005 0.000 0.705 41 G HN 2.143 nan 8.290 nan 0.000 0.508 42 G N -2.090 106.714 108.800 0.006 0.000 2.176 42 G HA2 -0.158 3.803 3.960 0.001 0.000 0.252 42 G HA3 -0.158 3.803 3.960 0.001 0.000 0.252 42 G C 0.856 175.759 174.900 0.004 0.000 1.024 42 G CA 0.631 45.734 45.100 0.005 0.000 0.755 42 G HN 1.493 nan 8.290 nan 0.000 0.507 43 C N -0.303 118.999 119.300 0.003 0.000 2.563 43 C HA 0.527 4.987 4.460 0.001 0.000 0.307 43 C C 1.869 176.859 174.990 0.000 0.000 1.371 43 C CA 0.075 59.094 59.018 0.001 0.000 1.772 43 C CB -1.609 26.132 27.740 0.001 0.000 2.283 43 C HN 1.420 nan 8.230 nan 0.000 0.570 44 C N 1.267 120.567 119.300 -0.000 0.000 4.167 44 C HA -0.158 4.303 4.460 0.001 0.000 0.302 44 C C 1.172 176.159 174.990 -0.005 0.000 1.384 44 C CA 1.165 60.181 59.018 -0.004 0.000 2.041 44 C CB -2.368 25.369 27.740 -0.005 0.000 1.303 44 C HN 0.772 nan 8.230 nan 0.000 0.718 45 S N -1.114 114.585 115.700 -0.002 0.000 2.847 45 S HA 0.350 4.820 4.470 0.001 0.000 0.254 45 S C 0.256 174.856 174.600 -0.001 0.000 1.039 45 S CA 0.403 58.602 58.200 -0.003 0.000 1.113 45 S CB 0.457 63.657 63.200 -0.001 0.000 1.092 45 S HN 1.140 nan 8.310 nan 0.000 0.620 46 C N -0.669 118.632 119.300 0.001 0.000 3.321 46 C HA 0.972 5.432 4.460 0.001 0.000 0.363 46 C C 0.577 175.570 174.990 0.006 0.000 1.705 46 C CA -0.295 58.726 59.018 0.006 0.000 1.298 46 C CB 0.981 28.729 27.740 0.013 0.000 2.086 46 C HN 0.180 nan 8.230 nan 0.000 0.438 47 A N -0.293 122.539 122.820 0.020 0.000 2.594 47 A HA 0.401 4.722 4.320 0.001 0.000 0.287 47 A C 1.193 178.828 177.584 0.085 0.000 1.227 47 A CA 0.798 52.852 52.037 0.028 0.000 0.952 47 A CB -0.798 18.213 19.000 0.018 0.000 1.161 47 A HN 1.495 nan 8.150 nan 0.000 0.524 48 T N -3.805 110.788 114.554 0.065 0.000 3.107 48 T HA 0.002 4.352 4.350 0.001 0.000 0.249 48 T C 1.208 175.949 174.700 0.068 0.000 1.096 48 T CA 0.851 62.993 62.100 0.070 0.000 1.012 48 T CB -1.130 67.764 68.868 0.044 0.000 0.977 48 T HN 0.847 nan 8.240 nan 0.000 0.527 49 C N 0.219 119.564 119.300 0.074 0.000 2.884 49 C HA 0.418 4.878 4.460 0.001 0.000 0.287 49 C C 1.011 176.070 174.990 0.115 0.000 1.310 49 C CA -1.406 57.652 59.018 0.067 0.000 1.725 49 C CB -2.560 25.205 27.740 0.041 0.000 2.060 49 C HN 0.687 nan 8.230 nan 0.000 0.618 50 H N 1.803 120.882 119.070 0.015 0.000 3.157 50 H HA 0.344 4.901 4.556 0.000 0.000 0.299 50 H C 0.010 175.347 175.328 0.016 0.000 0.961 50 H CA 0.826 56.886 56.048 0.021 0.000 1.428 50 H CB 0.648 30.430 29.762 0.035 0.000 1.459 50 H HN 0.573 nan 8.280 nan 0.000 0.566 51 V N 3.538 123.607 119.914 0.259 0.000 3.001 51 V HA 0.443 4.564 4.120 0.001 0.000 0.314 51 V C -0.535 175.636 176.094 0.129 0.000 1.099 51 V CA -1.264 61.087 62.300 0.085 0.000 0.989 51 V CB 2.122 33.971 31.823 0.044 0.000 1.040 51 V HN 0.583 nan 8.190 nan 0.000 0.434 52 L N 2.949 124.192 121.223 0.033 0.000 2.257 52 L HA 0.588 4.929 4.340 0.001 0.000 0.290 52 L C -0.296 176.612 176.870 0.062 0.000 1.044 52 L CA -0.680 54.205 54.840 0.075 0.000 0.810 52 L CB 1.438 43.517 42.059 0.033 0.000 1.193 52 L HN 0.508 nan 8.230 nan 0.000 0.425 53 V N 2.791 122.769 119.914 0.106 0.000 2.546 53 V HA 0.367 4.487 4.120 0.001 0.000 0.284 53 V C 0.846 176.973 176.094 0.054 0.000 1.050 53 V CA -0.650 61.697 62.300 0.079 0.000 0.981 53 V CB 1.502 33.398 31.823 0.121 0.000 0.990 53 V HN 0.896 nan 8.190 nan 0.000 0.474 54 A N 6.714 129.561 122.820 0.046 0.000 2.546 54 A HA 0.299 4.619 4.320 0.001 0.000 0.243 54 A C -1.212 176.371 177.584 -0.000 0.000 1.063 54 A CA -0.653 51.411 52.037 0.046 0.000 0.757 54 A CB -0.177 18.923 19.000 0.167 0.000 0.991 54 A HN 0.756 nan 8.150 nan 0.000 0.503 55 P HA -0.198 nan 4.420 nan 0.000 0.216 55 P C 1.643 178.891 177.300 -0.088 0.000 1.150 55 P CA 2.107 64.951 63.100 -0.426 0.000 0.837 55 P CB 0.110 31.511 31.700 -0.499 0.000 0.786 56 A N -1.731 121.048 122.820 -0.069 0.000 2.042 56 A HA -0.195 4.126 4.320 0.001 0.000 0.222 56 A C 1.674 179.100 177.584 -0.263 0.000 1.167 56 A CA 1.580 53.515 52.037 -0.169 0.000 0.649 56 A CB -1.729 17.120 19.000 -0.251 0.000 0.809 56 A HN 0.190 nan 8.150 nan 0.000 0.457 57 F N -1.256 118.687 119.950 -0.012 0.000 2.749 57 F HA 0.317 4.844 4.527 0.001 0.000 0.300 57 F C 2.345 178.167 175.800 0.037 0.000 1.103 57 F CA 0.181 58.187 58.000 0.011 0.000 1.342 57 F CB -0.012 38.992 39.000 0.006 0.000 1.098 57 F HN 0.230 nan 8.300 nan 0.000 0.586 58 A N 0.947 123.883 122.820 0.193 0.000 1.903 58 A HA -0.300 4.021 4.320 0.001 0.000 0.219 58 A C 2.117 179.770 177.584 0.115 0.000 1.191 58 A CA 2.333 54.478 52.037 0.181 0.000 0.638 58 A CB -0.910 18.225 19.000 0.225 0.000 0.823 58 A HN 0.468 nan 8.150 nan 0.000 0.451 59 D N -0.543 119.900 120.400 0.072 0.000 2.310 59 D HA -0.166 4.474 4.640 0.001 0.000 0.212 59 D C 1.619 177.952 176.300 0.054 0.000 0.965 59 D CA 1.077 55.103 54.000 0.043 0.000 0.879 59 D CB -0.498 40.307 40.800 0.008 0.000 0.921 59 D HN 0.563 nan 8.370 nan 0.000 0.510 60 R N -0.405 120.150 120.500 0.091 0.000 2.317 60 R HA 0.327 4.668 4.340 0.001 0.000 0.208 60 R C 0.319 176.686 176.300 0.111 0.000 0.914 60 R CA -0.140 56.026 56.100 0.111 0.000 1.060 60 R CB 0.543 30.954 30.300 0.184 0.000 1.015 60 R HN 0.188 nan 8.270 nan 0.000 0.498 61 L N 1.891 123.176 121.223 0.103 0.000 2.331 61 L HA 0.439 4.779 4.340 0.001 0.000 0.275 61 L C -2.071 174.832 176.870 0.055 0.000 1.022 61 L CA -2.470 52.418 54.840 0.080 0.000 0.812 61 L CB 1.092 43.204 42.059 0.087 0.000 1.257 61 L HN -0.173 nan 8.230 nan 0.000 0.435 62 P HA 0.131 nan 4.420 nan 0.000 0.269 62 P C -0.598 176.718 177.300 0.027 0.000 1.215 62 P CA -0.471 62.646 63.100 0.030 0.000 0.780 62 P CB 0.489 32.203 31.700 0.023 0.000 0.898 63 A N 2.263 125.094 122.820 0.020 0.000 2.531 63 A HA 0.309 4.629 4.320 0.001 0.000 0.236 63 A C 0.320 177.910 177.584 0.010 0.000 1.062 63 A CA -0.248 51.798 52.037 0.014 0.000 0.760 63 A CB -0.711 18.294 19.000 0.009 0.000 0.995 63 A HN 0.551 nan 8.150 nan 0.000 0.501 64 L N 1.843 123.069 121.223 0.005 0.000 2.436 64 L HA 0.637 4.977 4.340 0.001 0.000 0.265 64 L C 0.658 177.525 176.870 -0.005 0.000 1.168 64 L CA -0.534 54.305 54.840 -0.001 0.000 0.815 64 L CB -0.469 41.586 42.059 -0.007 0.000 1.109 64 L HN 0.734 nan 8.230 nan 0.000 0.462 65 S N 0.657 116.353 115.700 -0.007 0.000 2.645 65 S HA 0.578 5.048 4.470 0.001 0.000 0.266 65 S C 1.212 175.804 174.600 -0.013 0.000 1.258 65 S CA -0.192 58.003 58.200 -0.008 0.000 0.990 65 S CB 0.863 64.059 63.200 -0.007 0.000 0.967 65 S HN 1.024 nan 8.310 nan 0.000 0.556 66 G N 0.397 109.189 108.800 -0.012 0.000 2.418 66 G HA2 -0.143 3.817 3.960 0.001 0.000 0.217 66 G HA3 -0.143 3.817 3.960 0.001 0.000 0.217 66 G C 0.875 175.765 174.900 -0.017 0.000 1.158 66 G CA 0.784 45.876 45.100 -0.015 0.000 0.771 66 G HN 0.738 nan 8.290 nan 0.000 0.545 67 D N 0.103 120.493 120.400 -0.015 0.000 2.097 67 D HA -0.081 4.559 4.640 0.001 0.000 0.195 67 D C 2.264 178.550 176.300 -0.023 0.000 0.989 67 D CA 1.142 55.132 54.000 -0.016 0.000 0.827 67 D CB -0.268 40.525 40.800 -0.012 0.000 0.966 67 D HN 0.552 nan 8.370 nan 0.000 0.456 68 E N 0.450 120.636 120.200 -0.023 0.000 2.051 68 E HA -0.254 4.097 4.350 0.001 0.000 0.192 68 E C 1.845 178.416 176.600 -0.047 0.000 0.991 68 E CA 1.249 57.629 56.400 -0.033 0.000 0.799 68 E CB -0.071 29.613 29.700 -0.026 0.000 0.748 68 E HN 0.099 nan 8.360 nan 0.000 0.449 69 N N 0.630 119.306 118.700 -0.039 0.000 2.069 69 N HA -0.190 4.551 4.740 0.001 0.000 0.191 69 N C 1.471 176.953 175.510 -0.047 0.000 1.031 69 N CA 2.016 55.040 53.050 -0.045 0.000 0.852 69 N CB -0.140 38.327 38.487 -0.033 0.000 1.018 69 N HN 0.162 nan 8.380 nan 0.000 0.423 70 D N -0.193 120.185 120.400 -0.037 0.000 2.104 70 D HA -0.129 4.512 4.640 0.001 0.000 0.194 70 D C 1.846 178.122 176.300 -0.040 0.000 0.994 70 D CA 0.683 54.664 54.000 -0.033 0.000 0.830 70 D CB -0.393 40.393 40.800 -0.024 0.000 0.959 70 D HN 0.204 nan 8.370 nan 0.000 0.452 71 L N 0.622 121.819 121.223 -0.043 0.000 2.046 71 L HA -0.101 4.239 4.340 0.001 0.000 0.208 71 L C 2.498 179.321 176.870 -0.079 0.000 1.077 71 L CA 1.125 55.936 54.840 -0.049 0.000 0.747 71 L CB -1.117 40.915 42.059 -0.044 0.000 0.896 71 L HN 0.111 nan 8.230 nan 0.000 0.432 72 L N -0.892 120.259 121.223 -0.120 0.000 2.127 72 L HA -0.235 4.105 4.340 0.001 0.000 0.211 72 L C 2.084 178.879 176.870 -0.125 0.000 1.089 72 L CA 0.995 55.712 54.840 -0.205 0.000 0.757 72 L CB -0.569 41.349 42.059 -0.235 0.000 0.899 72 L HN 0.260 nan 8.230 nan 0.000 0.434 73 D N -0.500 119.855 120.400 -0.074 0.000 2.263 73 D HA -0.130 4.510 4.640 0.001 0.000 0.208 73 D C 2.342 178.621 176.300 -0.035 0.000 0.971 73 D CA 1.450 55.422 54.000 -0.045 0.000 0.867 73 D CB 0.092 40.870 40.800 -0.036 0.000 0.929 73 D HN 0.369 nan 8.370 nan 0.000 0.492 74 S N -0.679 115.000 115.700 -0.035 0.000 2.447 74 S HA -0.071 4.400 4.470 0.001 0.000 0.233 74 S C 1.238 175.829 174.600 -0.016 0.000 1.006 74 S CA 0.094 58.281 58.200 -0.022 0.000 0.957 74 S CB -0.051 63.139 63.200 -0.016 0.000 0.773 74 S HN 0.048 nan 8.310 nan 0.000 0.507 75 S N 1.225 116.922 115.700 -0.005 0.000 2.499 75 S HA 0.189 4.659 4.470 0.001 0.000 0.275 75 S C 0.458 175.039 174.600 -0.033 0.000 1.257 75 S CA -0.648 57.572 58.200 0.032 0.000 1.050 75 S CB 0.444 63.750 63.200 0.176 0.000 0.937 75 S HN 0.266 nan 8.310 nan 0.000 0.490 76 D N 2.702 122.999 120.400 -0.172 0.000 2.384 76 D HA -0.062 4.578 4.640 0.001 0.000 0.222 76 D C 0.711 176.819 176.300 -0.320 0.000 0.976 76 D CA 0.960 54.795 54.000 -0.274 0.000 0.915 76 D CB 0.018 40.599 40.800 -0.364 0.000 0.896 76 D HN 0.694 nan 8.370 nan 0.000 0.523 77 H N -0.228 118.897 119.070 0.092 0.000 2.542 77 H HA 0.119 4.676 4.556 0.001 0.000 0.283 77 H C 0.682 176.108 175.328 0.162 0.000 1.059 77 H CA -0.305 55.793 56.048 0.083 0.000 1.162 77 H CB 0.296 30.066 29.762 0.014 0.000 1.539 77 H HN 0.019 nan 8.280 nan 0.000 0.543 78 R N 2.654 123.306 120.500 0.254 0.000 2.623 78 R HA 0.096 4.437 4.340 0.001 0.000 0.271 78 R C 0.127 176.517 176.300 0.149 0.000 1.043 78 R CA 0.319 56.557 56.100 0.229 0.000 1.083 78 R CB 0.409 30.749 30.300 0.067 0.000 0.974 78 R HN 0.208 nan 8.270 nan 0.000 0.436 79 T N 0.675 115.322 114.554 0.155 0.000 2.888 79 T HA 0.475 4.825 4.350 0.001 0.000 0.288 79 T C -2.038 172.688 174.700 0.043 0.000 1.063 79 T CA -1.948 60.213 62.100 0.102 0.000 1.010 79 T CB 1.863 70.815 68.868 0.139 0.000 1.214 79 T HN 0.423 nan 8.240 nan 0.000 0.533 80 P HA -0.043 nan 4.420 nan 0.000 0.221 80 P C 0.915 178.037 177.300 -0.296 0.000 1.145 80 P CA 1.043 64.033 63.100 -0.183 0.000 0.795 80 P CB -0.054 31.481 31.700 -0.274 0.000 0.775 81 H N -2.334 116.773 119.070 0.062 0.000 2.551 81 H HA 0.264 4.821 4.556 0.000 0.000 0.271 81 H C 0.399 175.780 175.328 0.088 0.000 0.984 81 H CA 0.033 56.122 56.048 0.068 0.000 1.164 81 H CB 0.074 29.876 29.762 0.067 0.000 1.437 81 H HN 0.061 nan 8.280 nan 0.000 0.550 82 S N 2.105 117.909 115.700 0.174 0.000 2.552 82 S HA 0.138 4.608 4.470 0.001 0.000 0.289 82 S C 0.740 175.402 174.600 0.104 0.000 1.304 82 S CA 0.062 58.388 58.200 0.210 0.000 1.063 82 S CB 0.766 64.085 63.200 0.199 0.000 0.848 82 S HN 0.294 nan 8.310 nan 0.000 0.499 83 R N 1.646 122.224 120.500 0.130 0.000 2.771 83 R HA 0.421 4.761 4.340 0.001 0.000 0.274 83 R C -1.054 175.281 176.300 0.058 0.000 0.987 83 R CA -0.797 55.339 56.100 0.060 0.000 0.908 83 R CB 0.955 31.294 30.300 0.065 0.000 1.213 83 R HN 0.533 nan 8.270 nan 0.000 0.468 84 L N 2.071 123.299 121.223 0.007 0.000 2.315 84 L HA 0.107 4.447 4.340 0.001 0.000 0.283 84 L C 1.649 178.538 176.870 0.031 0.000 1.089 84 L CA -0.075 54.776 54.840 0.019 0.000 0.833 84 L CB 1.141 43.195 42.059 -0.008 0.000 1.170 84 L HN 0.815 nan 8.230 nan 0.000 0.442 85 S N 0.435 116.161 115.700 0.043 0.000 2.442 85 S HA -0.189 4.281 4.470 0.001 0.000 0.236 85 S C 1.740 176.349 174.600 0.016 0.000 1.007 85 S CA 0.837 59.054 58.200 0.027 0.000 0.965 85 S CB -0.670 62.544 63.200 0.023 0.000 0.773 85 S HN 0.898 nan 8.310 nan 0.000 0.504 86 C N 0.199 119.508 119.300 0.015 0.000 2.511 86 C HA 0.268 4.729 4.460 0.001 0.000 0.277 86 C C 2.044 177.039 174.990 0.007 0.000 1.451 86 C CA -0.284 58.740 59.018 0.009 0.000 1.735 86 C CB -1.136 26.610 27.740 0.009 0.000 1.704 86 C HN 0.411 nan 8.230 nan 0.000 0.571 87 Q N 0.648 120.453 119.800 0.008 0.000 2.319 87 Q HA 0.425 4.766 4.340 0.001 0.000 0.202 87 Q C 0.307 176.313 176.000 0.010 0.000 0.896 87 Q CA 0.344 56.151 55.803 0.007 0.000 0.942 87 Q CB 0.476 29.217 28.738 0.004 0.000 1.083 87 Q HN 0.742 nan 8.270 nan 0.000 0.510 88 I N 1.705 122.282 120.570 0.010 0.000 2.312 88 I HA 0.141 4.311 4.170 0.001 0.000 0.290 88 I C -0.145 175.976 176.117 0.007 0.000 1.008 88 I CA -0.277 61.030 61.300 0.011 0.000 1.226 88 I CB 1.660 39.666 38.000 0.011 0.000 1.371 88 I HN -0.260 nan 8.210 nan 0.000 0.468 89 T N 6.972 121.532 114.554 0.009 0.000 2.761 89 T HA 0.306 4.656 4.350 0.001 0.000 0.296 89 T C 0.468 175.171 174.700 0.006 0.000 0.934 89 T CA -0.430 61.674 62.100 0.007 0.000 1.091 89 T CB 0.306 69.179 68.868 0.008 0.000 0.896 89 T HN 0.173 nan 8.240 nan 0.000 0.515 90 I N 5.105 125.676 120.570 0.001 0.000 2.683 90 I HA 0.143 4.314 4.170 0.001 0.000 0.286 90 I C 0.679 176.799 176.117 0.005 0.000 1.175 90 I CA 0.187 61.486 61.300 -0.002 0.000 1.429 90 I CB -0.895 37.100 38.000 -0.007 0.000 1.371 90 I HN 0.853 nan 8.210 nan 0.000 0.569 91 N N 1.444 120.150 118.700 0.009 0.000 2.961 91 N HA 0.287 5.027 4.740 0.001 0.000 0.245 91 N C 0.172 175.696 175.510 0.023 0.000 1.404 91 N CA -0.148 52.911 53.050 0.015 0.000 0.880 91 N CB 0.620 39.118 38.487 0.019 0.000 1.461 91 N HN 0.326 nan 8.380 nan 0.000 0.510 92 D N -0.154 120.261 120.400 0.024 0.000 2.228 92 D HA -0.196 4.445 4.640 0.001 0.000 0.203 92 D C 1.224 177.553 176.300 0.049 0.000 0.988 92 D CA 1.516 55.535 54.000 0.031 0.000 0.864 92 D CB -0.385 40.430 40.800 0.026 0.000 0.928 92 D HN 0.589 nan 8.370 nan 0.000 0.469 93 K N -0.969 119.464 120.400 0.055 0.000 2.504 93 K HA 0.033 4.353 4.320 0.001 0.000 0.195 93 K C 0.920 177.600 176.600 0.134 0.000 1.036 93 K CA 0.174 56.509 56.287 0.080 0.000 0.984 93 K CB 0.050 32.589 32.500 0.065 0.000 0.788 93 K HN 0.273 nan 8.250 nan 0.000 0.488 94 L N 0.861 122.143 121.223 0.098 0.000 2.607 94 L HA 0.098 4.438 4.340 0.001 0.000 0.228 94 L C 0.119 177.012 176.870 0.038 0.000 1.123 94 L CA 0.298 55.183 54.840 0.076 0.000 0.890 94 L CB -0.230 41.825 42.059 -0.006 0.000 1.103 94 L HN 0.000 nan 8.230 nan 0.000 0.468 95 E N 0.989 121.239 120.200 0.083 0.000 2.694 95 E HA 0.250 4.601 4.350 0.001 0.000 0.250 95 E C 1.406 178.073 176.600 0.112 0.000 0.963 95 E CA 0.960 57.400 56.400 0.067 0.000 0.949 95 E CB -0.174 29.569 29.700 0.072 0.000 0.911 95 E HN 0.365 nan 8.360 nan 0.000 0.500 96 G N 3.378 112.191 108.800 0.021 0.000 2.159 96 G HA2 -0.304 3.656 3.960 0.001 0.000 0.256 96 G HA3 -0.304 3.656 3.960 0.001 0.000 0.256 96 G C 0.054 174.803 174.900 -0.251 0.000 0.977 96 G CA 0.033 45.154 45.100 0.034 0.000 0.652 96 G HN 0.654 nan 8.290 nan 0.000 0.531 97 L N 1.162 122.025 121.223 -0.600 0.000 2.540 97 L HA 0.521 4.861 4.340 0.001 0.000 0.276 97 L C 0.388 176.878 176.870 -0.633 0.000 1.212 97 L CA 0.370 54.489 54.840 -1.201 0.000 0.893 97 L CB 0.370 41.990 42.059 -0.730 0.000 1.138 97 L HN 0.308 nan 8.230 nan 0.000 0.491 98 E N 4.341 124.189 120.200 -0.587 0.000 2.151 98 E HA 0.579 4.930 4.350 0.001 0.000 0.275 98 E C -1.125 175.380 176.600 -0.158 0.000 0.936 98 E CA -0.660 55.609 56.400 -0.217 0.000 0.777 98 E CB 1.771 31.435 29.700 -0.060 0.000 1.108 98 E HN 0.552 nan 8.360 nan 0.000 0.401 99 V N -0.116 119.733 119.914 -0.109 0.000 2.925 99 V HA 0.544 4.665 4.120 0.001 0.000 0.311 99 V C -0.645 175.419 176.094 -0.049 0.000 1.104 99 V CA -0.983 61.277 62.300 -0.066 0.000 0.954 99 V CB 1.972 33.758 31.823 -0.062 0.000 1.022 99 V HN 0.696 nan 8.190 nan 0.000 0.427 100 E N 3.115 123.293 120.200 -0.038 0.000 2.171 100 E HA 0.493 4.843 4.350 0.001 0.000 0.271 100 E C -0.831 175.733 176.600 -0.061 0.000 0.916 100 E CA -1.042 55.330 56.400 -0.047 0.000 0.774 100 E CB 1.650 31.322 29.700 -0.047 0.000 1.128 100 E HN 0.730 nan 8.360 nan 0.000 0.403 101 I N 3.140 123.671 120.570 -0.066 0.000 2.668 101 I HA 0.023 4.193 4.170 0.001 0.000 0.285 101 I C 0.833 176.867 176.117 -0.140 0.000 1.168 101 I CA 0.178 61.431 61.300 -0.079 0.000 1.424 101 I CB -0.350 37.614 38.000 -0.061 0.000 1.377 101 I HN 0.532 nan 8.210 nan 0.000 0.560 102 A N 9.468 132.155 122.820 -0.222 0.000 2.498 102 A HA 0.387 4.707 4.320 0.001 0.000 0.239 102 A C -2.075 175.338 177.584 -0.286 0.000 1.068 102 A CA -0.842 50.968 52.037 -0.378 0.000 0.766 102 A CB -0.669 17.765 19.000 -0.944 0.000 1.003 102 A HN 0.521 nan 8.150 nan 0.000 0.497 103 P HA 0.056 nan 4.420 nan 0.000 0.268 103 P C -0.227 176.897 177.300 -0.294 0.000 1.208 103 P CA 0.035 62.870 63.100 -0.442 0.000 0.777 103 P CB 0.339 31.526 31.700 -0.855 0.000 0.875 104 E N 2.506 122.628 120.200 -0.129 0.000 2.452 104 E HA 0.037 4.387 4.350 0.001 0.000 0.261 104 E C -0.282 176.427 176.600 0.182 0.000 0.987 104 E CA 0.663 57.079 56.400 0.027 0.000 0.926 104 E CB -0.018 29.692 29.700 0.018 0.000 0.934 104 E HN 0.480 nan 8.360 nan 0.000 0.452 105 D N 0.000 120.498 120.400 0.163 0.000 6.856 105 D HA 0.000 4.640 4.640 0.001 0.000 0.175 105 D CA 0.000 54.092 54.000 0.153 0.000 0.868 105 D CB 0.000 40.869 40.800 0.116 0.000 0.688 105 D HN 0.000 nan 8.370 nan 0.000 0.683