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 3ipr_1_F DATA FIRST_RESID 1 DATA SEQUENCE MLGIVIATHG ALSDGAKDAA TVIMGATENI ETVNLNSGDD VQALGGQIKT DATA SEQUENCE AIENVQQGDG VLVMVDLLSA SPYNQAVLVI NELEPALQKK IFVVSGTNLP DATA SEQUENCE MVLEAINHQL LGTPIAEAAQ AIVAQGKESV QAWDISMTSF 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 L N 3.546 124.776 121.223 0.011 0.000 2.540 2 L HA 0.515 4.855 4.340 -0.000 0.000 0.276 2 L C 0.173 177.051 176.870 0.015 0.000 1.212 2 L CA 1.219 56.065 54.840 0.011 0.000 0.893 2 L CB 0.602 42.667 42.059 0.010 0.000 1.138 2 L HN 0.679 nan 8.230 nan 0.000 0.491 3 G N 5.919 114.728 108.800 0.016 0.000 2.425 3 G HA2 0.614 4.574 3.960 -0.000 0.000 0.302 3 G HA3 0.614 4.574 3.960 -0.000 0.000 0.302 3 G C -0.868 174.045 174.900 0.022 0.000 1.159 3 G CA -0.641 44.469 45.100 0.017 0.000 0.865 3 G HN 0.691 nan 8.290 nan 0.000 0.515 4 I N 0.648 121.231 120.570 0.021 0.000 2.499 4 I HA 0.298 4.468 4.170 -0.000 0.000 0.288 4 I C -0.848 175.282 176.117 0.022 0.000 1.048 4 I CA -0.896 60.419 61.300 0.025 0.000 1.062 4 I CB 2.572 40.588 38.000 0.026 0.000 1.238 4 I HN 0.077 nan 8.210 nan 0.000 0.426 5 V N 7.093 127.021 119.914 0.024 0.000 2.407 5 V HA 0.452 4.572 4.120 -0.000 0.000 0.291 5 V C -0.065 176.042 176.094 0.022 0.000 1.018 5 V CA -0.417 61.894 62.300 0.018 0.000 0.842 5 V CB 1.946 33.777 31.823 0.013 0.000 0.996 5 V HN 0.467 nan 8.190 nan 0.000 0.426 6 I N 4.598 125.180 120.570 0.020 0.000 2.307 6 I HA 0.682 4.852 4.170 -0.000 0.000 0.289 6 I C 0.375 176.502 176.117 0.016 0.000 1.021 6 I CA -0.271 61.043 61.300 0.024 0.000 1.224 6 I CB 1.428 39.443 38.000 0.025 0.000 1.376 6 I HN 0.658 nan 8.210 nan 0.000 0.470 7 A N 5.195 128.025 122.820 0.016 0.000 2.319 7 A HA 0.844 5.164 4.320 -0.000 0.000 0.310 7 A C -0.064 177.518 177.584 -0.003 0.000 1.152 7 A CA -0.368 51.668 52.037 -0.002 0.000 0.783 7 A CB 1.142 20.135 19.000 -0.012 0.000 1.184 7 A HN 0.732 nan 8.150 nan 0.000 0.474 8 T N -0.480 114.063 114.554 -0.018 0.000 2.696 8 T HA 0.640 4.990 4.350 -0.000 0.000 0.291 8 T C -0.573 174.084 174.700 -0.073 0.000 1.095 8 T CA -0.674 61.424 62.100 -0.004 0.000 1.026 8 T CB 0.434 69.341 68.868 0.065 0.000 1.390 8 T HN 0.582 nan 8.240 nan 0.000 0.513 9 H N -0.191 118.893 119.070 0.023 0.000 2.525 9 H HA 0.598 5.154 4.556 -0.000 0.000 0.339 9 H C 1.387 176.725 175.328 0.016 0.000 1.109 9 H CA 1.246 57.305 56.048 0.019 0.000 1.352 9 H CB 0.478 30.250 29.762 0.017 0.000 1.461 9 H HN 1.240 nan 8.280 nan 0.000 0.533 10 G N 1.176 110.042 108.800 0.110 0.000 2.578 10 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.275 10 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.275 10 G C 0.929 175.858 174.900 0.048 0.000 1.271 10 G CA 0.272 45.414 45.100 0.070 0.000 0.941 10 G HN 0.933 nan 8.290 nan 0.000 0.564 11 A N -0.907 121.937 122.820 0.040 0.000 2.276 11 A HA 0.457 4.777 4.320 -0.000 0.000 0.212 11 A C 2.228 179.831 177.584 0.032 0.000 1.230 11 A CA 1.610 53.665 52.037 0.030 0.000 0.844 11 A CB -0.204 18.810 19.000 0.023 0.000 0.860 11 A HN 1.606 nan 8.150 nan 0.000 0.486 12 L N 0.888 122.137 121.223 0.043 0.000 2.042 12 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 12 L C 2.728 179.619 176.870 0.035 0.000 1.076 12 L CA 2.889 57.755 54.840 0.043 0.000 0.749 12 L CB -0.784 41.312 42.059 0.061 0.000 0.893 12 L HN 0.519 nan 8.230 nan 0.000 0.432 13 S N -1.127 114.593 115.700 0.033 0.000 2.353 13 S HA -0.259 4.211 4.470 -0.000 0.000 0.222 13 S C 1.702 176.314 174.600 0.021 0.000 1.035 13 S CA 1.602 59.818 58.200 0.026 0.000 1.025 13 S CB -1.222 61.989 63.200 0.019 0.000 0.902 13 S HN 0.602 nan 8.310 nan 0.000 0.440 14 D N 1.951 122.362 120.400 0.019 0.000 2.117 14 D HA 0.086 4.726 4.640 -0.000 0.000 0.197 14 D C 2.260 178.569 176.300 0.015 0.000 0.987 14 D CA 1.273 55.282 54.000 0.015 0.000 0.829 14 D CB -0.773 40.035 40.800 0.014 0.000 0.961 14 D HN 0.547 nan 8.370 nan 0.000 0.460 15 G N 0.603 109.413 108.800 0.018 0.000 2.440 15 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.218 15 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.218 15 G C 1.669 176.579 174.900 0.016 0.000 1.154 15 G CA 0.958 46.068 45.100 0.016 0.000 0.767 15 G HN 0.362 nan 8.290 nan 0.000 0.552 16 A N 0.622 123.454 122.820 0.019 0.000 1.902 16 A HA -0.000 4.319 4.320 -0.000 0.000 0.217 16 A C 2.212 179.805 177.584 0.016 0.000 1.181 16 A CA 2.105 54.154 52.037 0.019 0.000 0.623 16 A CB -0.403 18.611 19.000 0.024 0.000 0.818 16 A HN 0.415 nan 8.150 nan 0.000 0.443 17 K N -0.501 119.908 120.400 0.016 0.000 2.148 17 K HA -0.210 4.110 4.320 -0.000 0.000 0.204 17 K C 1.622 178.228 176.600 0.010 0.000 1.050 17 K CA 1.727 58.021 56.287 0.013 0.000 0.942 17 K CB -0.198 32.309 32.500 0.013 0.000 0.724 17 K HN 0.441 nan 8.250 nan 0.000 0.446 18 D N -0.197 120.209 120.400 0.010 0.000 2.149 18 D HA -0.052 4.588 4.640 -0.000 0.000 0.201 18 D C 1.647 177.951 176.300 0.006 0.000 0.972 18 D CA 1.139 55.144 54.000 0.007 0.000 0.835 18 D CB 0.081 40.885 40.800 0.008 0.000 0.966 18 D HN 0.321 nan 8.370 nan 0.000 0.476 19 A N 0.308 123.133 122.820 0.008 0.000 1.930 19 A HA 0.105 4.425 4.320 -0.000 0.000 0.217 19 A C 2.301 179.888 177.584 0.005 0.000 1.175 19 A CA 1.741 53.782 52.037 0.006 0.000 0.627 19 A CB -0.831 18.174 19.000 0.008 0.000 0.815 19 A HN 0.296 nan 8.150 nan 0.000 0.443 20 A N -1.055 121.768 122.820 0.006 0.000 1.969 20 A HA -0.021 4.299 4.320 -0.000 0.000 0.218 20 A C 2.241 179.826 177.584 0.002 0.000 1.169 20 A CA 2.072 54.111 52.037 0.005 0.000 0.635 20 A CB -1.016 17.989 19.000 0.008 0.000 0.810 20 A HN 0.406 nan 8.150 nan 0.000 0.445 21 T N -0.425 114.130 114.554 0.003 0.000 2.821 21 T HA -0.080 4.270 4.350 -0.000 0.000 0.267 21 T C 1.790 176.490 174.700 -0.000 0.000 1.046 21 T CA 1.468 63.569 62.100 0.001 0.000 1.139 21 T CB -0.270 68.599 68.868 0.002 0.000 0.871 21 T HN 0.147 nan 8.240 nan 0.000 0.454 22 V N 0.948 120.862 119.914 -0.000 0.000 2.626 22 V HA -0.037 4.083 4.120 -0.000 0.000 0.252 22 V C 2.123 178.215 176.094 -0.004 0.000 1.067 22 V CA 1.258 63.557 62.300 -0.002 0.000 1.081 22 V CB -0.482 31.340 31.823 -0.001 0.000 0.686 22 V HN 0.493 nan 8.190 nan 0.000 0.468 23 I N -1.508 119.060 120.570 -0.004 0.000 2.729 23 I HA -0.059 4.111 4.170 -0.000 0.000 0.256 23 I C 2.295 178.407 176.117 -0.007 0.000 1.115 23 I CA 0.728 62.024 61.300 -0.006 0.000 1.446 23 I CB -0.170 37.827 38.000 -0.006 0.000 1.176 23 I HN 0.191 nan 8.210 nan 0.000 0.446 24 M N -0.019 119.577 119.600 -0.006 0.000 2.193 24 M HA 0.104 4.584 4.480 -0.000 0.000 0.265 24 M C 1.876 178.172 176.300 -0.007 0.000 1.071 24 M CA 1.617 56.912 55.300 -0.007 0.000 1.140 24 M CB -1.066 31.530 32.600 -0.007 0.000 1.369 24 M HN 0.483 nan 8.290 nan 0.000 0.423 25 G N -0.235 108.563 108.800 -0.005 0.000 2.278 25 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.210 25 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.210 25 G C 0.230 175.128 174.900 -0.003 0.000 1.000 25 G CA 0.292 45.390 45.100 -0.004 0.000 0.635 25 G HN 0.932 nan 8.290 nan 0.000 0.495 26 A N -1.453 121.365 122.820 -0.002 0.000 2.566 26 A HA 0.990 5.310 4.320 -0.000 0.000 0.290 26 A C -0.296 177.288 177.584 -0.000 0.000 1.071 26 A CA 0.812 52.849 52.037 -0.001 0.000 0.658 26 A CB 0.789 19.788 19.000 -0.001 0.000 1.285 26 A HN 2.002 nan 8.150 nan 0.000 0.427 27 T N -1.690 112.865 114.554 0.001 0.000 2.883 27 T HA 0.783 5.133 4.350 -0.000 0.000 0.296 27 T C -0.949 173.753 174.700 0.004 0.000 1.117 27 T CA -0.435 61.666 62.100 0.003 0.000 1.006 27 T CB 1.980 70.851 68.868 0.005 0.000 1.191 27 T HN 1.264 nan 8.240 nan 0.000 0.508 28 E N 0.753 120.956 120.200 0.005 0.000 2.290 28 E HA 0.513 4.863 4.350 -0.000 0.000 0.274 28 E C -0.564 176.041 176.600 0.008 0.000 0.889 28 E CA -0.328 56.075 56.400 0.005 0.000 0.760 28 E CB 1.202 30.904 29.700 0.004 0.000 1.206 28 E HN 0.793 nan 8.360 nan 0.000 0.419 29 N N 2.788 121.492 118.700 0.007 0.000 2.756 29 N HA -0.165 4.575 4.740 -0.000 0.000 0.248 29 N C -1.546 173.970 175.510 0.011 0.000 1.062 29 N CA 1.080 54.135 53.050 0.009 0.000 0.696 29 N CB -1.098 37.394 38.487 0.009 0.000 0.946 29 N HN 0.564 nan 8.380 nan 0.000 0.548 30 I N 0.067 120.644 120.570 0.010 0.000 2.418 30 I HA 0.285 4.455 4.170 -0.000 0.000 0.287 30 I C 0.055 176.178 176.117 0.010 0.000 1.008 30 I CA -0.694 60.614 61.300 0.012 0.000 1.104 30 I CB 1.707 39.715 38.000 0.013 0.000 1.264 30 I HN 0.013 nan 8.210 nan 0.000 0.438 31 E N 4.331 124.538 120.200 0.011 0.000 2.195 31 E HA 0.476 4.826 4.350 -0.000 0.000 0.271 31 E C -0.839 175.766 176.600 0.009 0.000 0.923 31 E CA -0.373 56.032 56.400 0.008 0.000 0.790 31 E CB 2.584 32.288 29.700 0.006 0.000 1.155 31 E HN 0.635 nan 8.360 nan 0.000 0.402 32 T N -1.058 113.500 114.554 0.007 0.000 2.829 32 T HA 0.636 4.986 4.350 -0.000 0.000 0.280 32 T C -0.210 174.492 174.700 0.002 0.000 0.999 32 T CA -0.743 61.361 62.100 0.007 0.000 0.983 32 T CB 1.371 70.245 68.868 0.010 0.000 0.968 32 T HN 0.069 nan 8.240 nan 0.000 0.446 33 V N 2.853 122.766 119.914 -0.001 0.000 2.680 33 V HA 0.580 4.700 4.120 -0.000 0.000 0.309 33 V C -0.760 175.325 176.094 -0.014 0.000 1.052 33 V CA -1.033 61.262 62.300 -0.009 0.000 0.908 33 V CB 1.893 33.706 31.823 -0.015 0.000 1.001 33 V HN 1.023 nan 8.190 nan 0.000 0.431 34 N N 2.918 121.608 118.700 -0.016 0.000 2.269 34 N HA 0.694 5.434 4.740 -0.000 0.000 0.304 34 N C -1.326 174.164 175.510 -0.034 0.000 1.072 34 N CA -0.590 52.449 53.050 -0.019 0.000 0.802 34 N CB 2.362 40.849 38.487 -0.000 0.000 1.348 34 N HN 0.562 nan 8.380 nan 0.000 0.484 35 L N 2.021 123.210 121.223 -0.057 0.000 2.318 35 L HA 0.537 4.877 4.340 -0.000 0.000 0.277 35 L C -1.043 175.826 176.870 -0.002 0.000 1.008 35 L CA -0.363 54.438 54.840 -0.065 0.000 0.846 35 L CB 0.065 42.017 42.059 -0.178 0.000 1.220 35 L HN 0.523 nan 8.230 nan 0.000 0.423 36 N N 2.036 120.745 118.700 0.015 0.000 2.502 36 N HA 0.352 5.092 4.740 -0.000 0.000 0.280 36 N C -0.490 175.046 175.510 0.042 0.000 1.223 36 N CA -0.641 52.430 53.050 0.036 0.000 0.966 36 N CB 1.376 39.877 38.487 0.024 0.000 1.203 36 N HN 0.542 nan 8.380 nan 0.000 0.565 37 S N -0.181 115.545 115.700 0.043 0.000 2.544 37 S HA 0.262 4.732 4.470 -0.000 0.000 0.290 37 S C 1.348 175.964 174.600 0.027 0.000 1.276 37 S CA 0.675 58.898 58.200 0.037 0.000 1.075 37 S CB 0.046 63.264 63.200 0.029 0.000 0.849 37 S HN 0.831 nan 8.310 nan 0.000 0.494 38 G N 3.311 112.127 108.800 0.026 0.000 2.241 38 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.244 38 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.244 38 G C -0.249 174.660 174.900 0.016 0.000 0.998 38 G CA -0.073 45.038 45.100 0.019 0.000 0.621 38 G HN 0.644 nan 8.290 nan 0.000 0.519 39 D N 1.230 121.640 120.400 0.017 0.000 2.399 39 D HA 0.415 5.055 4.640 -0.000 0.000 0.241 39 D C -0.057 176.249 176.300 0.010 0.000 1.133 39 D CA 0.124 54.130 54.000 0.010 0.000 0.890 39 D CB 0.919 41.722 40.800 0.005 0.000 1.201 39 D HN 0.200 nan 8.370 nan 0.000 0.432 40 D N 0.745 121.148 120.400 0.005 0.000 2.313 40 D HA 0.033 4.673 4.640 -0.000 0.000 0.239 40 D C 1.297 177.598 176.300 0.000 0.000 1.142 40 D CA -0.646 53.357 54.000 0.005 0.000 0.847 40 D CB 1.236 42.038 40.800 0.003 0.000 1.082 40 D HN 0.106 nan 8.370 nan 0.000 0.480 41 V N 2.571 122.487 119.914 0.003 0.000 2.982 41 V HA -0.184 3.936 4.120 -0.000 0.000 0.265 41 V C 1.794 177.885 176.094 -0.005 0.000 1.122 41 V CA 1.380 63.679 62.300 -0.003 0.000 1.143 41 V CB -0.445 31.381 31.823 0.005 0.000 0.726 41 V HN 0.560 nan 8.190 nan 0.000 0.507 42 Q N 1.430 121.229 119.800 -0.003 0.000 2.224 42 Q HA -0.038 4.302 4.340 -0.000 0.000 0.203 42 Q C 1.989 177.984 176.000 -0.008 0.000 0.970 42 Q CA 2.094 57.895 55.803 -0.004 0.000 0.865 42 Q CB -0.156 28.580 28.738 -0.002 0.000 0.922 42 Q HN 0.769 nan 8.270 nan 0.000 0.445 43 A N 0.163 122.979 122.820 -0.008 0.000 2.275 43 A HA 0.063 4.383 4.320 -0.000 0.000 0.212 43 A C 1.764 179.339 177.584 -0.014 0.000 1.201 43 A CA 0.021 52.052 52.037 -0.010 0.000 0.843 43 A CB -0.127 18.869 19.000 -0.007 0.000 0.873 43 A HN 0.357 nan 8.150 nan 0.000 0.492 44 L N -0.001 121.212 121.223 -0.018 0.000 2.109 44 L HA 0.081 4.421 4.340 -0.000 0.000 0.207 44 L C 2.257 179.111 176.870 -0.026 0.000 1.086 44 L CA 2.216 57.041 54.840 -0.026 0.000 0.760 44 L CB -0.923 41.115 42.059 -0.035 0.000 0.910 44 L HN 0.276 nan 8.230 nan 0.000 0.437 45 G N -0.886 107.900 108.800 -0.024 0.000 2.440 45 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.218 45 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.218 45 G C 1.507 176.394 174.900 -0.022 0.000 1.154 45 G CA 0.613 45.697 45.100 -0.026 0.000 0.767 45 G HN 0.585 nan 8.290 nan 0.000 0.552 46 G N 0.034 108.823 108.800 -0.018 0.000 2.402 46 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.216 46 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.216 46 G C 1.789 176.680 174.900 -0.014 0.000 1.162 46 G CA 1.018 46.109 45.100 -0.015 0.000 0.777 46 G HN 0.505 nan 8.290 nan 0.000 0.539 47 Q N -0.303 119.488 119.800 -0.015 0.000 2.084 47 Q HA 0.009 4.349 4.340 -0.000 0.000 0.202 47 Q C 2.605 178.597 176.000 -0.015 0.000 0.978 47 Q CA 0.930 56.725 55.803 -0.014 0.000 0.844 47 Q CB -0.170 28.559 28.738 -0.015 0.000 0.898 47 Q HN 0.518 nan 8.270 nan 0.000 0.426 48 I N 0.656 121.214 120.570 -0.020 0.000 2.202 48 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 48 I C 2.513 178.620 176.117 -0.017 0.000 1.091 48 I CA 1.105 62.392 61.300 -0.020 0.000 1.368 48 I CB -0.294 37.689 38.000 -0.029 0.000 1.058 48 I HN 0.169 nan 8.210 nan 0.000 0.410 49 K N 0.587 120.976 120.400 -0.019 0.000 2.074 49 K HA -0.208 4.112 4.320 -0.000 0.000 0.209 49 K C 2.035 178.629 176.600 -0.011 0.000 1.048 49 K CA 2.060 58.337 56.287 -0.016 0.000 0.926 49 K CB -0.083 32.407 32.500 -0.017 0.000 0.713 49 K HN 0.233 nan 8.250 nan 0.000 0.444 50 T N 0.423 114.971 114.554 -0.009 0.000 2.821 50 T HA -0.074 4.276 4.350 -0.000 0.000 0.267 50 T C 1.748 176.446 174.700 -0.004 0.000 1.046 50 T CA 1.146 63.242 62.100 -0.006 0.000 1.139 50 T CB -0.172 68.692 68.868 -0.006 0.000 0.871 50 T HN 0.416 nan 8.240 nan 0.000 0.454 51 A N 1.174 123.991 122.820 -0.005 0.000 1.898 51 A HA 0.035 4.355 4.320 -0.000 0.000 0.216 51 A C 2.238 179.822 177.584 0.000 0.000 1.181 51 A CA 1.047 53.083 52.037 -0.002 0.000 0.620 51 A CB -0.707 18.292 19.000 -0.002 0.000 0.819 51 A HN 0.507 nan 8.150 nan 0.000 0.442 52 I N -0.331 120.238 120.570 -0.001 0.000 2.361 52 I HA -0.259 3.911 4.170 -0.000 0.000 0.251 52 I C 2.437 178.555 176.117 0.003 0.000 1.133 52 I CA 1.504 62.805 61.300 0.002 0.000 1.413 52 I CB -0.350 37.649 38.000 -0.002 0.000 1.073 52 I HN 0.447 nan 8.210 nan 0.000 0.424 53 E N 0.639 120.839 120.200 -0.000 0.000 2.107 53 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 53 E C 1.741 178.342 176.600 0.002 0.000 0.982 53 E CA 0.890 57.291 56.400 0.000 0.000 0.809 53 E CB -0.090 29.609 29.700 -0.002 0.000 0.756 53 E HN 0.468 nan 8.360 nan 0.000 0.459 54 N N 0.544 119.245 118.700 0.002 0.000 2.381 54 N HA -0.116 4.624 4.740 -0.000 0.000 0.182 54 N C 1.752 177.264 175.510 0.004 0.000 1.025 54 N CA 1.242 54.293 53.050 0.003 0.000 0.888 54 N CB 0.141 38.629 38.487 0.002 0.000 0.965 54 N HN 0.198 nan 8.380 nan 0.000 0.438 55 V N -2.420 117.497 119.914 0.006 0.000 3.643 55 V HA 0.208 4.328 4.120 -0.000 0.000 0.280 55 V C 0.667 176.767 176.094 0.009 0.000 1.351 55 V CA -0.291 62.014 62.300 0.008 0.000 1.073 55 V CB -0.452 31.378 31.823 0.010 0.000 0.863 55 V HN -0.086 nan 8.190 nan 0.000 0.436 56 Q N 1.976 121.782 119.800 0.009 0.000 2.289 56 Q HA 0.259 4.599 4.340 -0.000 0.000 0.273 56 Q C 0.209 176.214 176.000 0.008 0.000 1.029 56 Q CA 1.027 56.836 55.803 0.010 0.000 0.896 56 Q CB 0.772 29.515 28.738 0.009 0.000 1.182 56 Q HN 0.721 nan 8.270 nan 0.000 0.385 57 Q N 3.223 123.029 119.800 0.009 0.000 2.038 57 Q HA 0.266 4.606 4.340 -0.000 0.000 0.240 57 Q C 0.396 176.400 176.000 0.007 0.000 0.831 57 Q CA 0.158 55.965 55.803 0.007 0.000 1.068 57 Q CB 0.845 29.587 28.738 0.007 0.000 1.241 57 Q HN 1.070 nan 8.270 nan 0.000 0.435 58 G N 1.222 110.027 108.800 0.009 0.000 2.179 58 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.260 58 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.260 58 G C 0.222 175.128 174.900 0.010 0.000 0.977 58 G CA 0.624 45.730 45.100 0.010 0.000 0.641 58 G HN 0.366 nan 8.290 nan 0.000 0.533 59 D N 0.478 120.884 120.400 0.009 0.000 2.395 59 D HA 0.482 5.122 4.640 -0.000 0.000 0.213 59 D C 1.413 177.717 176.300 0.006 0.000 1.110 59 D CA 1.389 55.392 54.000 0.005 0.000 0.835 59 D CB 0.395 41.196 40.800 0.003 0.000 0.965 59 D HN 1.577 nan 8.370 nan 0.000 0.505 60 G N -0.461 108.350 108.800 0.019 0.000 2.661 60 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.685 60 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.685 60 G C -1.085 173.836 174.900 0.035 0.000 1.298 60 G CA -0.696 44.426 45.100 0.035 0.000 0.855 60 G HN 0.155 nan 8.290 nan 0.000 0.560 61 V N 0.372 120.320 119.914 0.057 0.000 2.668 61 V HA 0.598 4.718 4.120 -0.000 0.000 0.304 61 V C -0.519 175.620 176.094 0.075 0.000 1.071 61 V CA -0.819 61.511 62.300 0.050 0.000 0.894 61 V CB 1.669 33.515 31.823 0.038 0.000 1.008 61 V HN 0.953 nan 8.190 nan 0.000 0.425 62 L N 5.885 127.142 121.223 0.057 0.000 2.255 62 L HA 0.559 4.899 4.340 -0.000 0.000 0.289 62 L C -0.199 176.707 176.870 0.061 0.000 1.046 62 L CA -0.005 54.879 54.840 0.073 0.000 0.816 62 L CB 1.518 43.602 42.059 0.042 0.000 1.197 62 L HN 0.489 nan 8.230 nan 0.000 0.427 63 V N 6.566 126.520 119.914 0.067 0.000 2.318 63 V HA 0.371 4.491 4.120 -0.000 0.000 0.271 63 V C 0.352 176.480 176.094 0.057 0.000 1.030 63 V CA -0.386 61.940 62.300 0.043 0.000 0.844 63 V CB 0.859 32.693 31.823 0.018 0.000 1.015 63 V HN 0.677 nan 8.190 nan 0.000 0.460 64 M N 6.378 126.011 119.600 0.055 0.000 2.113 64 M HA 0.588 5.068 4.480 -0.000 0.000 0.352 64 M C -0.402 175.938 176.300 0.067 0.000 1.170 64 M CA -0.593 54.747 55.300 0.066 0.000 1.053 64 M CB 1.541 34.176 32.600 0.058 0.000 1.601 64 M HN 0.540 nan 8.290 nan 0.000 0.459 65 V N -0.229 119.740 119.914 0.092 0.000 2.919 65 V HA 0.509 4.629 4.120 -0.000 0.000 0.316 65 V C 0.318 176.474 176.094 0.103 0.000 1.077 65 V CA -0.721 61.638 62.300 0.099 0.000 0.977 65 V CB 1.689 33.596 31.823 0.140 0.000 1.039 65 V HN 0.888 nan 8.190 nan 0.000 0.441 66 D N 2.180 122.644 120.400 0.106 0.000 2.103 66 D HA -0.003 4.637 4.640 -0.000 0.000 0.199 66 D C 0.576 176.931 176.300 0.092 0.000 0.978 66 D CA 1.164 55.228 54.000 0.107 0.000 0.829 66 D CB -0.056 40.832 40.800 0.148 0.000 0.981 66 D HN 0.536 nan 8.370 nan 0.000 0.464 67 L N 0.197 121.487 121.223 0.112 0.000 2.362 67 L HA 0.339 4.679 4.340 -0.000 0.000 0.271 67 L C -0.737 176.116 176.870 -0.028 0.000 1.002 67 L CA -1.509 53.359 54.840 0.046 0.000 0.818 67 L CB 2.531 44.626 42.059 0.059 0.000 1.298 67 L HN -0.010 nan 8.230 nan 0.000 0.420 68 L N 2.267 123.401 121.223 -0.148 0.000 2.410 68 L HA 0.235 4.575 4.340 -0.000 0.000 0.273 68 L C 0.917 177.536 176.870 -0.417 0.000 1.144 68 L CA 1.060 55.641 54.840 -0.431 0.000 0.863 68 L CB 0.875 42.729 42.059 -0.341 0.000 1.140 68 L HN 0.795 nan 8.230 nan 0.000 0.463 69 S N 1.584 116.870 115.700 -0.690 0.000 2.929 69 S HA -0.203 4.267 4.470 -0.000 0.000 0.271 69 S C 0.595 175.212 174.600 0.027 0.000 1.295 69 S CA 1.064 59.143 58.200 -0.201 0.000 1.277 69 S CB -1.871 61.241 63.200 -0.146 0.000 1.557 69 S HN 1.246 nan 8.310 nan 0.000 0.666 70 A N 0.709 123.567 122.820 0.065 0.000 2.275 70 A HA 0.758 5.078 4.320 -0.000 0.000 0.282 70 A C 1.467 179.157 177.584 0.177 0.000 1.275 70 A CA 0.633 52.759 52.037 0.149 0.000 0.842 70 A CB -0.083 19.061 19.000 0.239 0.000 1.280 70 A HN 0.353 nan 8.150 nan 0.000 0.508 71 S N 0.299 116.095 115.700 0.159 0.000 2.348 71 S HA -0.077 4.393 4.470 -0.000 0.000 0.221 71 S C -0.694 173.916 174.600 0.016 0.000 1.033 71 S CA 2.131 60.368 58.200 0.062 0.000 1.010 71 S CB -1.228 61.980 63.200 0.013 0.000 0.891 71 S HN 0.605 nan 8.310 nan 0.000 0.442 72 P HA -0.135 nan 4.420 nan 0.000 0.216 72 P C 1.169 178.499 177.300 0.051 0.000 1.153 72 P CA 1.028 64.108 63.100 -0.034 0.000 0.858 72 P CB -0.041 31.618 31.700 -0.067 0.000 0.789 73 Y N 0.773 121.067 120.300 -0.009 0.000 2.089 73 Y HA -0.223 4.327 4.550 -0.000 0.000 0.282 73 Y C 2.058 177.955 175.900 -0.005 0.000 1.139 73 Y CA 1.701 59.802 58.100 0.002 0.000 1.123 73 Y CB -0.927 37.544 38.460 0.018 0.000 0.980 73 Y HN -0.135 nan 8.280 nan 0.000 0.493 74 N N 0.160 118.968 118.700 0.181 0.000 2.061 74 N HA -0.203 4.537 4.740 -0.000 0.000 0.193 74 N C 1.636 177.111 175.510 -0.058 0.000 1.030 74 N CA 1.704 54.785 53.050 0.051 0.000 0.856 74 N CB -0.532 38.020 38.487 0.109 0.000 1.023 74 N HN 0.489 nan 8.380 nan 0.000 0.424 75 Q N 0.634 120.413 119.800 -0.035 0.000 2.119 75 Q HA 0.099 4.439 4.340 -0.000 0.000 0.201 75 Q C 2.099 178.051 176.000 -0.080 0.000 0.972 75 Q CA 0.998 56.771 55.803 -0.049 0.000 0.847 75 Q CB -0.557 28.160 28.738 -0.034 0.000 0.903 75 Q HN 0.400 nan 8.270 nan 0.000 0.433 76 A N 0.439 123.195 122.820 -0.107 0.000 1.877 76 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 76 A C 2.452 179.937 177.584 -0.165 0.000 1.186 76 A CA 1.607 53.572 52.037 -0.120 0.000 0.620 76 A CB -0.772 18.154 19.000 -0.124 0.000 0.822 76 A HN 0.198 nan 8.150 nan 0.000 0.443 77 V N 0.214 119.968 119.914 -0.266 0.000 2.332 77 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 77 V C 2.519 178.518 176.094 -0.159 0.000 1.055 77 V CA 2.013 64.148 62.300 -0.275 0.000 1.038 77 V CB -0.739 30.838 31.823 -0.410 0.000 0.651 77 V HN 0.561 nan 8.190 nan 0.000 0.450 78 L N -0.885 120.266 121.223 -0.119 0.000 2.217 78 L HA -0.078 4.262 4.340 -0.000 0.000 0.211 78 L C 2.363 179.194 176.870 -0.065 0.000 1.107 78 L CA 0.577 55.371 54.840 -0.075 0.000 0.783 78 L CB -0.443 41.586 42.059 -0.051 0.000 0.919 78 L HN 0.200 nan 8.230 nan 0.000 0.442 79 V N 0.285 120.157 119.914 -0.069 0.000 2.283 79 V HA -0.257 3.863 4.120 -0.000 0.000 0.243 79 V C 2.329 178.390 176.094 -0.056 0.000 1.039 79 V CA 1.665 63.933 62.300 -0.054 0.000 1.016 79 V CB -0.126 31.667 31.823 -0.050 0.000 0.650 79 V HN 0.270 nan 8.190 nan 0.000 0.449 80 I N 0.638 121.165 120.570 -0.072 0.000 2.194 80 I HA -0.322 3.848 4.170 -0.000 0.000 0.246 80 I C 2.353 178.431 176.117 -0.066 0.000 1.093 80 I CA 2.148 63.405 61.300 -0.071 0.000 1.355 80 I CB -0.578 37.363 38.000 -0.099 0.000 1.046 80 I HN 0.418 nan 8.210 nan 0.000 0.413 81 N N 0.851 119.509 118.700 -0.071 0.000 2.258 81 N HA -0.202 4.538 4.740 -0.000 0.000 0.187 81 N C 0.816 176.299 175.510 -0.044 0.000 1.012 81 N CA 1.144 54.158 53.050 -0.060 0.000 0.870 81 N CB 0.100 38.552 38.487 -0.058 0.000 0.977 81 N HN 0.194 nan 8.380 nan 0.000 0.434 82 E N 0.168 120.345 120.200 -0.039 0.000 2.663 82 E HA 0.206 4.556 4.350 -0.000 0.000 0.240 82 E C -0.620 175.965 176.600 -0.026 0.000 1.227 82 E CA -0.064 56.318 56.400 -0.029 0.000 1.528 82 E CB 0.206 29.890 29.700 -0.026 0.000 1.472 82 E HN 0.387 nan 8.360 nan 0.000 0.433 83 L N 0.280 121.486 121.223 -0.028 0.000 2.303 83 L HA 0.365 4.705 4.340 -0.000 0.000 0.256 83 L C 0.167 177.026 176.870 -0.019 0.000 1.034 83 L CA -1.270 53.557 54.840 -0.022 0.000 0.832 83 L CB 1.513 43.558 42.059 -0.024 0.000 1.403 83 L HN -0.080 nan 8.230 nan 0.000 0.419 84 E N 1.238 121.430 120.200 -0.014 0.000 2.324 84 E HA 0.096 4.446 4.350 -0.000 0.000 0.271 84 E C -1.918 174.676 176.600 -0.011 0.000 1.028 84 E CA -2.147 54.246 56.400 -0.011 0.000 0.890 84 E CB 0.393 30.089 29.700 -0.007 0.000 1.004 84 E HN 0.235 nan 8.360 nan 0.000 0.431 85 P HA -0.270 nan 4.420 nan 0.000 0.219 85 P C 0.954 178.251 177.300 -0.004 0.000 1.145 85 P CA 2.186 65.280 63.100 -0.011 0.000 0.813 85 P CB 0.284 31.978 31.700 -0.010 0.000 0.771 86 A N -0.948 121.872 122.820 -0.001 0.000 1.845 86 A HA -0.171 4.149 4.320 -0.000 0.000 0.215 86 A C 2.163 179.753 177.584 0.010 0.000 1.195 86 A CA 1.435 53.475 52.037 0.005 0.000 0.616 86 A CB -1.479 17.524 19.000 0.005 0.000 0.832 86 A HN 0.095 nan 8.150 nan 0.000 0.443 87 L N -0.042 121.185 121.223 0.006 0.000 1.961 87 L HA -0.294 4.046 4.340 -0.000 0.000 0.210 87 L C 3.064 179.940 176.870 0.010 0.000 1.072 87 L CA 1.924 56.770 54.840 0.009 0.000 0.749 87 L CB -1.088 40.972 42.059 0.002 0.000 0.889 87 L HN 0.692 nan 8.230 nan 0.000 0.432 88 Q N 0.696 120.490 119.800 -0.010 0.000 2.217 88 Q HA -0.282 4.058 4.340 -0.000 0.000 0.209 88 Q C 1.788 177.768 176.000 -0.033 0.000 0.988 88 Q CA 1.812 57.597 55.803 -0.031 0.000 0.878 88 Q CB -0.530 28.178 28.738 -0.049 0.000 0.909 88 Q HN 0.491 nan 8.270 nan 0.000 0.424 89 K N 0.624 121.023 120.400 -0.003 0.000 2.442 89 K HA -0.010 4.310 4.320 -0.000 0.000 0.198 89 K C 0.720 177.389 176.600 0.114 0.000 1.042 89 K CA 0.807 57.106 56.287 0.021 0.000 0.958 89 K CB 0.187 32.704 32.500 0.029 0.000 0.766 89 K HN 0.207 nan 8.250 nan 0.000 0.474 90 K N 0.782 121.253 120.400 0.118 0.000 2.758 90 K HA 0.297 4.617 4.320 -0.000 0.000 0.208 90 K C -0.669 176.064 176.600 0.222 0.000 1.091 90 K CA -0.047 56.360 56.287 0.200 0.000 1.059 90 K CB 0.757 33.319 32.500 0.104 0.000 0.801 90 K HN -0.009 nan 8.250 nan 0.000 0.470 91 I N 1.114 121.808 120.570 0.207 0.000 2.439 91 I HA 0.373 4.543 4.170 -0.000 0.000 0.285 91 I C -0.988 175.208 176.117 0.132 0.000 1.021 91 I CA -0.846 60.551 61.300 0.161 0.000 1.091 91 I CB 1.088 39.107 38.000 0.031 0.000 1.242 91 I HN -0.120 nan 8.210 nan 0.000 0.439 92 F N 5.240 125.176 119.950 -0.023 0.000 2.522 92 F HA 0.573 5.100 4.527 -0.000 0.000 0.324 92 F C -0.027 175.764 175.800 -0.015 0.000 1.077 92 F CA -0.974 57.015 58.000 -0.019 0.000 0.944 92 F CB 2.114 41.105 39.000 -0.015 0.000 1.175 92 F HN -0.052 nan 8.300 nan 0.000 0.468 93 V N 3.817 123.784 119.914 0.089 0.000 2.384 93 V HA 0.552 4.672 4.120 -0.000 0.000 0.287 93 V C -0.691 175.489 176.094 0.144 0.000 1.020 93 V CA -0.893 61.449 62.300 0.069 0.000 0.850 93 V CB 1.461 33.252 31.823 -0.054 0.000 0.987 93 V HN 0.557 nan 8.190 nan 0.000 0.436 94 V N 2.170 122.170 119.914 0.144 0.000 2.459 94 V HA 0.761 4.881 4.120 -0.000 0.000 0.295 94 V C 0.070 176.249 176.094 0.142 0.000 1.029 94 V CA -0.323 62.061 62.300 0.141 0.000 0.874 94 V CB 1.429 33.318 31.823 0.108 0.000 0.985 94 V HN 0.699 nan 8.190 nan 0.000 0.438 95 S N 2.471 118.252 115.700 0.134 0.000 2.690 95 S HA 0.773 5.243 4.470 -0.000 0.000 0.291 95 S C 1.013 175.648 174.600 0.058 0.000 1.138 95 S CA 0.165 58.425 58.200 0.101 0.000 1.013 95 S CB 1.342 64.570 63.200 0.046 0.000 1.053 95 S HN 2.271 nan 8.310 nan 0.000 0.539 96 G N 2.149 110.976 108.800 0.045 0.000 2.323 96 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.292 96 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.292 96 G C 0.192 175.117 174.900 0.041 0.000 1.040 96 G CA 0.424 45.544 45.100 0.034 0.000 0.942 96 G HN 1.080 nan 8.290 nan 0.000 0.506 97 T N -1.212 113.373 114.554 0.052 0.000 2.930 97 T HA 0.506 4.856 4.350 -0.000 0.000 0.306 97 T C 0.548 175.273 174.700 0.040 0.000 1.045 97 T CA 0.454 62.583 62.100 0.048 0.000 1.134 97 T CB 1.080 69.980 68.868 0.054 0.000 0.961 97 T HN 1.039 nan 8.240 nan 0.000 0.545 98 N N 2.792 121.513 118.700 0.036 0.000 2.701 98 N HA 0.403 5.143 4.740 -0.000 0.000 0.290 98 N C 0.575 176.101 175.510 0.028 0.000 1.338 98 N CA -1.183 51.885 53.050 0.030 0.000 0.799 98 N CB 0.334 38.837 38.487 0.027 0.000 1.491 98 N HN 0.417 nan 8.380 nan 0.000 0.540 99 L N -0.021 121.216 121.223 0.023 0.000 1.989 99 L HA 0.129 4.469 4.340 -0.000 0.000 0.211 99 L C -1.071 175.811 176.870 0.019 0.000 1.071 99 L CA 2.027 56.878 54.840 0.019 0.000 0.749 99 L CB -1.641 40.426 42.059 0.014 0.000 0.890 99 L HN 0.591 nan 8.230 nan 0.000 0.431 100 P HA -0.210 nan 4.420 nan 0.000 0.217 100 P C 1.946 179.261 177.300 0.026 0.000 1.151 100 P CA 1.941 65.052 63.100 0.018 0.000 0.849 100 P CB -0.103 31.608 31.700 0.019 0.000 0.787 101 M N -1.782 117.837 119.600 0.032 0.000 2.132 101 M HA -0.113 4.367 4.480 -0.000 0.000 0.263 101 M C 1.986 178.312 176.300 0.045 0.000 1.065 101 M CA 1.420 56.745 55.300 0.042 0.000 1.122 101 M CB -0.834 31.792 32.600 0.044 0.000 1.365 101 M HN -0.210 nan 8.290 nan 0.000 0.411 102 V N 0.715 120.651 119.914 0.036 0.000 2.427 102 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 102 V C 2.248 178.359 176.094 0.027 0.000 1.051 102 V CA 1.463 63.783 62.300 0.033 0.000 1.048 102 V CB -0.522 31.317 31.823 0.027 0.000 0.666 102 V HN 0.452 nan 8.190 nan 0.000 0.456 103 L N -0.258 120.976 121.223 0.019 0.000 2.027 103 L HA -0.181 4.159 4.340 -0.000 0.000 0.206 103 L C 2.642 179.514 176.870 0.002 0.000 1.074 103 L CA 1.825 56.669 54.840 0.006 0.000 0.745 103 L CB -0.598 41.461 42.059 0.000 0.000 0.898 103 L HN 0.354 nan 8.230 nan 0.000 0.433 104 E N 0.619 120.831 120.200 0.019 0.000 2.118 104 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 104 E C 2.069 178.724 176.600 0.091 0.000 0.992 104 E CA 1.563 57.981 56.400 0.030 0.000 0.804 104 E CB -0.085 29.663 29.700 0.081 0.000 0.741 104 E HN 0.384 nan 8.360 nan 0.000 0.458 105 A N 0.413 123.295 122.820 0.104 0.000 1.877 105 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 105 A C 2.368 180.002 177.584 0.084 0.000 1.186 105 A CA 1.588 53.698 52.037 0.121 0.000 0.620 105 A CB -0.724 18.318 19.000 0.071 0.000 0.822 105 A HN 0.353 nan 8.150 nan 0.000 0.443 106 I N 0.258 120.849 120.570 0.034 0.000 2.226 106 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 106 I C 2.517 178.622 176.117 -0.019 0.000 1.100 106 I CA 1.492 62.798 61.300 0.011 0.000 1.374 106 I CB -0.482 37.519 38.000 0.001 0.000 1.057 106 I HN 0.550 nan 8.210 nan 0.000 0.413 107 N N 0.603 119.261 118.700 -0.071 0.000 2.149 107 N HA -0.261 4.479 4.740 -0.000 0.000 0.188 107 N C 1.904 177.296 175.510 -0.196 0.000 1.019 107 N CA 1.521 54.476 53.050 -0.159 0.000 0.857 107 N CB -0.113 38.222 38.487 -0.253 0.000 0.997 107 N HN 0.460 nan 8.380 nan 0.000 0.426 108 H N 0.627 119.686 119.070 -0.018 0.000 2.462 108 H HA 0.017 4.573 4.556 -0.000 0.000 0.292 108 H C 1.917 177.231 175.328 -0.023 0.000 1.049 108 H CA 0.717 56.750 56.048 -0.025 0.000 1.334 108 H CB 0.101 29.842 29.762 -0.035 0.000 1.404 108 H HN 0.475 nan 8.280 nan 0.000 0.544 109 Q N -0.070 119.780 119.800 0.082 0.000 2.050 109 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 109 Q C 2.167 178.181 176.000 0.023 0.000 0.980 109 Q CA 0.938 56.767 55.803 0.043 0.000 0.840 109 Q CB 0.128 28.883 28.738 0.027 0.000 0.898 109 Q HN 0.189 nan 8.270 nan 0.000 0.424 110 L N 0.166 121.392 121.223 0.004 0.000 2.017 110 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 110 L C 2.118 178.985 176.870 -0.006 0.000 1.073 110 L CA 1.645 56.480 54.840 -0.008 0.000 0.745 110 L CB -0.847 41.197 42.059 -0.025 0.000 0.894 110 L HN 0.245 nan 8.230 nan 0.000 0.432 111 L N -0.907 120.312 121.223 -0.008 0.000 2.376 111 L HA 0.046 4.386 4.340 -0.000 0.000 0.219 111 L C 1.481 178.366 176.870 0.026 0.000 1.133 111 L CA 0.711 55.552 54.840 0.003 0.000 0.816 111 L CB -0.628 41.428 42.059 -0.004 0.000 0.933 111 L HN 0.569 nan 8.230 nan 0.000 0.449 112 G N 0.269 109.090 108.800 0.035 0.000 2.147 112 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.244 112 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.244 112 G C 0.276 175.195 174.900 0.031 0.000 1.005 112 G CA 0.296 45.412 45.100 0.027 0.000 0.713 112 G HN 0.275 nan 8.290 nan 0.000 0.515 113 T N 3.125 117.721 114.554 0.070 0.000 2.902 113 T HA 0.420 4.770 4.350 -0.000 0.000 0.301 113 T C -1.415 173.257 174.700 -0.045 0.000 1.012 113 T CA -0.045 62.082 62.100 0.046 0.000 1.151 113 T CB 1.326 70.287 68.868 0.156 0.000 0.946 113 T HN 0.321 nan 8.240 nan 0.000 0.542 114 P HA 0.082 nan 4.420 nan 0.000 0.264 114 P C 1.135 178.318 177.300 -0.195 0.000 1.193 114 P CA -0.189 62.852 63.100 -0.098 0.000 0.763 114 P CB 0.670 32.324 31.700 -0.075 0.000 0.810 115 I N 3.377 123.816 120.570 -0.217 0.000 2.151 115 I HA -0.360 3.810 4.170 -0.000 0.000 0.243 115 I C 2.124 177.818 176.117 -0.705 0.000 1.080 115 I CA 2.179 63.251 61.300 -0.379 0.000 1.339 115 I CB -0.363 37.465 38.000 -0.288 0.000 1.039 115 I HN 0.436 nan 8.210 nan 0.000 0.409 116 A N 0.006 122.395 122.820 -0.718 0.000 1.927 116 A HA -0.349 3.971 4.320 -0.000 0.000 0.220 116 A C 2.300 179.601 177.584 -0.471 0.000 1.185 116 A CA 2.356 53.908 52.037 -0.807 0.000 0.639 116 A CB -0.868 18.014 19.000 -0.197 0.000 0.820 116 A HN 0.711 nan 8.150 nan 0.000 0.451 117 E N -0.543 119.464 120.200 -0.321 0.000 2.158 117 E HA 0.039 4.389 4.350 -0.000 0.000 0.191 117 E C 2.030 178.430 176.600 -0.333 0.000 0.982 117 E CA 0.775 57.033 56.400 -0.236 0.000 0.823 117 E CB -0.228 29.378 29.700 -0.157 0.000 0.766 117 E HN 0.536 nan 8.360 nan 0.000 0.468 118 A N 1.280 123.820 122.820 -0.468 0.000 1.898 118 A HA -0.025 4.295 4.320 -0.000 0.000 0.216 118 A C 2.409 179.732 177.584 -0.434 0.000 1.181 118 A CA 1.520 53.146 52.037 -0.684 0.000 0.620 118 A CB -0.723 17.925 19.000 -0.587 0.000 0.819 118 A HN 0.399 nan 8.150 nan 0.000 0.442 119 A N -0.833 121.757 122.820 -0.383 0.000 1.902 119 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 119 A C 2.152 179.679 177.584 -0.095 0.000 1.181 119 A CA 1.615 53.530 52.037 -0.204 0.000 0.623 119 A CB -0.541 18.328 19.000 -0.219 0.000 0.818 119 A HN 0.607 nan 8.150 nan 0.000 0.443 120 Q N -0.850 118.880 119.800 -0.117 0.000 2.084 120 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 120 Q C 2.456 178.438 176.000 -0.030 0.000 0.978 120 Q CA 1.490 57.267 55.803 -0.043 0.000 0.844 120 Q CB -0.377 28.336 28.738 -0.041 0.000 0.898 120 Q HN 0.683 nan 8.270 nan 0.000 0.426 121 A N 0.650 123.432 122.820 -0.063 0.000 1.972 121 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 121 A C 1.987 179.599 177.584 0.047 0.000 1.169 121 A CA 0.933 52.978 52.037 0.013 0.000 0.635 121 A CB -0.471 18.573 19.000 0.074 0.000 0.810 121 A HN 0.278 nan 8.150 nan 0.000 0.446 122 I N -0.245 120.334 120.570 0.014 0.000 2.233 122 I HA -0.170 4.000 4.170 -0.000 0.000 0.243 122 I C 2.557 178.699 176.117 0.041 0.000 1.093 122 I CA 1.368 62.694 61.300 0.044 0.000 1.380 122 I CB -0.269 37.750 38.000 0.032 0.000 1.067 122 I HN 0.312 nan 8.210 nan 0.000 0.413 123 V N 0.022 119.958 119.914 0.036 0.000 2.515 123 V HA -0.145 3.975 4.120 -0.000 0.000 0.250 123 V C 2.517 178.632 176.094 0.035 0.000 1.058 123 V CA 1.664 63.989 62.300 0.041 0.000 1.064 123 V CB -0.911 30.941 31.823 0.049 0.000 0.675 123 V HN 0.305 nan 8.190 nan 0.000 0.461 124 A N -0.142 122.697 122.820 0.032 0.000 1.902 124 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 124 A C 2.232 179.834 177.584 0.031 0.000 1.181 124 A CA 2.192 54.247 52.037 0.029 0.000 0.623 124 A CB -0.709 18.307 19.000 0.027 0.000 0.818 124 A HN 0.645 nan 8.150 nan 0.000 0.443 125 Q N -0.308 119.514 119.800 0.037 0.000 2.167 125 Q HA 0.012 4.352 4.340 -0.000 0.000 0.202 125 Q C 1.906 177.925 176.000 0.033 0.000 0.970 125 Q CA 1.711 57.536 55.803 0.037 0.000 0.855 125 Q CB -0.733 28.032 28.738 0.046 0.000 0.911 125 Q HN 0.535 nan 8.270 nan 0.000 0.438 126 G N 0.240 109.061 108.800 0.035 0.000 2.402 126 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.216 126 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.216 126 G C 1.262 176.179 174.900 0.029 0.000 1.162 126 G CA 0.740 45.860 45.100 0.033 0.000 0.777 126 G HN 0.313 nan 8.290 nan 0.000 0.539 127 K N 0.091 120.507 120.400 0.028 0.000 2.057 127 K HA -0.041 4.279 4.320 -0.000 0.000 0.206 127 K C 2.340 178.955 176.600 0.025 0.000 1.050 127 K CA 1.152 57.454 56.287 0.025 0.000 0.935 127 K CB -0.134 32.380 32.500 0.023 0.000 0.715 127 K HN 0.374 nan 8.250 nan 0.000 0.439 128 E N 0.811 121.026 120.200 0.025 0.000 2.150 128 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 128 E C 1.779 178.395 176.600 0.026 0.000 0.985 128 E CA 1.348 57.763 56.400 0.025 0.000 0.814 128 E CB 0.122 29.836 29.700 0.023 0.000 0.752 128 E HN 0.294 nan 8.360 nan 0.000 0.466 129 S N -0.378 115.337 115.700 0.025 0.000 2.474 129 S HA -0.028 4.442 4.470 -0.000 0.000 0.235 129 S C 0.884 175.501 174.600 0.028 0.000 0.997 129 S CA 0.117 58.332 58.200 0.024 0.000 0.949 129 S CB 0.057 63.270 63.200 0.023 0.000 0.766 129 S HN -0.001 nan 8.310 nan 0.000 0.517 130 V N 3.668 123.599 119.914 0.029 0.000 2.389 130 V HA 0.456 4.576 4.120 -0.000 0.000 0.264 130 V C 0.010 176.126 176.094 0.037 0.000 1.049 130 V CA -0.364 61.954 62.300 0.031 0.000 0.932 130 V CB 0.017 31.856 31.823 0.026 0.000 1.011 130 V HN 0.747 nan 8.190 nan 0.000 0.475 131 Q N 4.532 124.359 119.800 0.046 0.000 2.738 131 Q HA 0.887 5.227 4.340 -0.000 0.000 0.301 131 Q C -1.355 174.692 176.000 0.078 0.000 0.901 131 Q CA -1.076 54.762 55.803 0.059 0.000 0.756 131 Q CB 2.287 31.064 28.738 0.065 0.000 1.463 131 Q HN 0.652 nan 8.270 nan 0.000 0.432 132 A N 0.053 122.930 122.820 0.095 0.000 2.454 132 A HA 0.829 5.149 4.320 -0.000 0.000 0.302 132 A C -2.223 175.479 177.584 0.197 0.000 1.079 132 A CA -0.568 51.544 52.037 0.125 0.000 0.731 132 A CB 1.344 20.389 19.000 0.075 0.000 1.299 132 A HN 0.735 nan 8.150 nan 0.000 0.413 133 W N 1.536 122.844 121.300 0.013 0.000 2.950 133 W HA 0.621 5.281 4.660 0.000 0.000 0.340 133 W C -1.527 174.998 176.519 0.009 0.000 1.139 133 W CA -0.143 57.211 57.345 0.015 0.000 1.188 133 W CB 1.767 31.236 29.460 0.015 0.000 1.426 133 W HN 0.940 nan 8.180 nan 0.000 0.531 134 D N 3.086 122.818 120.400 -1.113 0.000 2.655 134 D HA 0.164 4.804 4.640 -0.000 0.000 0.229 134 D C 0.168 175.451 176.300 -1.695 0.000 1.229 134 D CA -0.705 52.618 54.000 -1.128 0.000 0.807 134 D CB 1.228 41.745 40.800 -0.472 0.000 1.514 134 D HN 0.320 nan 8.370 nan 0.000 0.444 135 I N 1.725 121.544 120.570 -1.252 0.000 2.182 135 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 135 I C 1.763 177.620 176.117 -0.433 0.000 1.073 135 I CA 2.444 63.333 61.300 -0.685 0.000 1.335 135 I CB -0.317 37.530 38.000 -0.255 0.000 1.031 135 I HN 0.619 nan 8.210 nan 0.000 0.420 136 S N -1.134 114.345 115.700 -0.369 0.000 2.954 136 S HA -0.028 4.442 4.470 -0.000 0.000 0.234 136 S C 1.312 175.799 174.600 -0.188 0.000 0.978 136 S CA 0.603 58.676 58.200 -0.212 0.000 1.045 136 S CB -0.513 62.592 63.200 -0.159 0.000 0.807 136 S HN 0.628 nan 8.310 nan 0.000 0.508 137 M N -0.820 118.619 119.600 -0.269 0.000 2.180 137 M HA 0.145 4.625 4.480 -0.000 0.000 0.289 137 M C 1.837 178.200 176.300 0.106 0.000 1.089 137 M CA 0.529 55.762 55.300 -0.113 0.000 1.120 137 M CB 0.318 32.760 32.600 -0.262 0.000 1.864 137 M HN 0.375 nan 8.290 nan 0.000 0.636 138 T N 0.440 115.046 114.554 0.086 0.000 2.978 138 T HA 0.074 4.424 4.350 -0.000 0.000 0.262 138 T C 0.710 175.262 174.700 -0.247 0.000 1.063 138 T CA 1.079 63.314 62.100 0.226 0.000 1.140 138 T CB -0.084 69.125 68.868 0.569 0.000 0.886 138 T HN 0.483 nan 8.240 nan 0.000 0.470 139 S N 2.052 117.663 115.700 -0.149 0.000 2.681 139 S HA 0.414 4.884 4.470 -0.000 0.000 0.313 139 S C 0.137 174.719 174.600 -0.030 0.000 1.137 139 S CA -0.959 57.132 58.200 -0.181 0.000 1.045 139 S CB -1.161 61.984 63.200 -0.091 0.000 1.208 139 S HN 0.393 nan 8.310 nan 0.000 0.523 140 F N 0.000 119.969 119.950 0.032 0.000 2.286 140 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 140 F CA 0.000 58.013 58.000 0.022 0.000 1.383 140 F CB 0.000 39.016 39.000 0.027 0.000 1.145 140 F HN 0.000 nan 8.300 nan 0.000 0.574