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 3hx2_1_J DATA FIRST_RESID 1 DATA SEQUENCE MSSQIRQNYS TDVEAAVNSL VNLYLQASYT YLSLGFYFDR DDVALEGVSH DATA SEQUENCE FFRELAEEKR EGYERLLKMQ NQRGGRALFQ DIKKPAEDEW GKTPDAMKAA DATA SEQUENCE MALEKKLNQA LLDLHALGSA RTDPHLCDFL ETHFLDEEVK LIKKMGDHLT DATA SEQUENCE NLHRLGG 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 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 S N 0.014 115.715 115.700 0.001 0.000 2.536 2 S HA 0.728 5.196 4.470 -0.002 0.000 0.287 2 S C -1.147 173.456 174.600 0.005 0.000 1.101 2 S CA -0.113 58.089 58.200 0.005 0.000 0.950 2 S CB 1.471 64.674 63.200 0.005 0.000 1.056 2 S HN 0.832 nan 8.310 nan 0.000 0.481 3 S N 2.294 117.999 115.700 0.009 0.000 2.563 3 S HA -0.006 4.463 4.470 -0.002 0.000 0.294 3 S C 1.585 176.184 174.600 -0.002 0.000 1.279 3 S CA 0.457 58.658 58.200 0.002 0.000 1.069 3 S CB 0.332 63.533 63.200 0.001 0.000 0.828 3 S HN 0.801 nan 8.310 nan 0.000 0.497 4 Q N 4.085 123.881 119.800 -0.007 0.000 2.439 4 Q HA -0.108 4.231 4.340 -0.002 0.000 0.211 4 Q C 1.399 177.391 176.000 -0.014 0.000 0.978 4 Q CA 1.778 57.576 55.803 -0.008 0.000 0.897 4 Q CB -0.636 28.097 28.738 -0.008 0.000 0.956 4 Q HN 0.968 nan 8.270 nan 0.000 0.483 5 I N -3.171 117.387 120.570 -0.021 0.000 4.082 5 I HA 0.285 4.454 4.170 -0.002 0.000 0.337 5 I C 0.740 176.834 176.117 -0.039 0.000 1.352 5 I CA -0.833 60.446 61.300 -0.034 0.000 1.097 5 I CB 0.264 38.235 38.000 -0.049 0.000 1.048 5 I HN -0.084 nan 8.210 nan 0.000 0.393 6 R N 2.931 123.421 120.500 -0.017 0.000 2.537 6 R HA 0.223 4.562 4.340 -0.002 0.000 0.280 6 R C -0.514 175.795 176.300 0.014 0.000 1.058 6 R CA 0.394 56.499 56.100 0.008 0.000 1.057 6 R CB 0.454 30.784 30.300 0.050 0.000 0.973 6 R HN 0.540 nan 8.270 nan 0.000 0.438 7 Q N 3.407 123.223 119.800 0.027 0.000 2.429 7 Q HA 0.041 4.380 4.340 -0.002 0.000 0.247 7 Q C -1.105 174.925 176.000 0.051 0.000 0.915 7 Q CA -0.321 55.496 55.803 0.024 0.000 0.971 7 Q CB 0.988 29.724 28.738 -0.004 0.000 1.468 7 Q HN 0.875 nan 8.270 nan 0.000 0.439 8 N N 2.057 120.791 118.700 0.058 0.000 2.741 8 N HA -0.270 4.469 4.740 -0.002 0.000 0.250 8 N C -1.965 173.623 175.510 0.130 0.000 1.115 8 N CA 1.066 54.157 53.050 0.067 0.000 0.724 8 N CB -0.713 37.808 38.487 0.057 0.000 1.090 8 N HN 0.558 nan 8.380 nan 0.000 0.558 9 Y N 1.267 121.549 120.300 -0.030 0.000 2.721 9 Y HA 0.423 4.971 4.550 -0.002 0.000 0.328 9 Y C 0.019 175.900 175.900 -0.031 0.000 1.003 9 Y CA -0.972 57.108 58.100 -0.034 0.000 1.275 9 Y CB 0.040 38.471 38.460 -0.049 0.000 1.097 9 Y HN 0.241 nan 8.280 nan 0.000 0.514 10 S N 1.455 116.990 115.700 -0.274 0.000 2.560 10 S HA -0.017 4.452 4.470 -0.002 0.000 0.284 10 S C 1.394 175.755 174.600 -0.399 0.000 1.327 10 S CA 0.119 58.163 58.200 -0.259 0.000 1.055 10 S CB 1.049 64.141 63.200 -0.180 0.000 0.868 10 S HN 0.803 nan 8.310 nan 0.000 0.506 11 T N -0.440 113.965 114.554 -0.247 0.000 3.007 11 T HA -0.085 4.264 4.350 -0.002 0.000 0.270 11 T C 0.728 175.309 174.700 -0.198 0.000 1.107 11 T CA 1.305 63.273 62.100 -0.219 0.000 1.118 11 T CB -0.643 68.151 68.868 -0.123 0.000 0.889 11 T HN 0.644 nan 8.240 nan 0.000 0.506 12 D N 1.132 121.424 120.400 -0.179 0.000 2.084 12 D HA -0.035 4.603 4.640 -0.002 0.000 0.196 12 D C 2.253 178.460 176.300 -0.156 0.000 0.985 12 D CA 1.086 55.006 54.000 -0.135 0.000 0.826 12 D CB -0.363 40.373 40.800 -0.107 0.000 0.978 12 D HN 0.260 nan 8.370 nan 0.000 0.456 13 V N 0.773 120.553 119.914 -0.222 0.000 2.295 13 V HA -0.252 3.866 4.120 -0.002 0.000 0.246 13 V C 2.354 178.309 176.094 -0.232 0.000 1.049 13 V CA 1.948 64.119 62.300 -0.214 0.000 1.024 13 V CB -0.568 31.105 31.823 -0.250 0.000 0.648 13 V HN 0.275 nan 8.190 nan 0.000 0.447 14 E N 0.635 120.578 120.200 -0.429 0.000 2.086 14 E HA -0.316 4.032 4.350 -0.002 0.000 0.200 14 E C 2.089 178.633 176.600 -0.094 0.000 1.012 14 E CA 2.026 58.282 56.400 -0.241 0.000 0.812 14 E CB -0.306 29.234 29.700 -0.265 0.000 0.743 14 E HN 0.565 nan 8.360 nan 0.000 0.453 15 A N 0.693 123.447 122.820 -0.110 0.000 1.968 15 A HA 0.091 4.410 4.320 -0.002 0.000 0.217 15 A C 2.347 179.901 177.584 -0.050 0.000 1.169 15 A CA 1.425 53.419 52.037 -0.072 0.000 0.638 15 A CB -0.551 18.407 19.000 -0.070 0.000 0.812 15 A HN 0.445 nan 8.150 nan 0.000 0.446 16 A N -0.487 122.300 122.820 -0.054 0.000 1.930 16 A HA 0.058 4.376 4.320 -0.002 0.000 0.217 16 A C 2.187 179.766 177.584 -0.008 0.000 1.175 16 A CA 1.592 53.612 52.037 -0.028 0.000 0.627 16 A CB -0.760 18.221 19.000 -0.032 0.000 0.815 16 A HN 0.313 nan 8.150 nan 0.000 0.443 17 V N 1.157 121.065 119.914 -0.010 0.000 2.261 17 V HA -0.271 3.848 4.120 -0.002 0.000 0.246 17 V C 2.218 178.323 176.094 0.017 0.000 1.047 17 V CA 2.119 64.425 62.300 0.010 0.000 1.015 17 V CB -0.874 30.968 31.823 0.032 0.000 0.642 17 V HN 0.584 nan 8.190 nan 0.000 0.446 18 N N 0.002 118.696 118.700 -0.011 0.000 2.348 18 N HA -0.128 4.611 4.740 -0.002 0.000 0.185 18 N C 1.988 177.500 175.510 0.003 0.000 1.019 18 N CA 1.630 54.659 53.050 -0.034 0.000 0.880 18 N CB -0.073 38.361 38.487 -0.088 0.000 0.965 18 N HN 0.418 nan 8.380 nan 0.000 0.437 19 S N 0.868 116.576 115.700 0.013 0.000 2.388 19 S HA 0.017 4.486 4.470 -0.002 0.000 0.223 19 S C 1.865 176.503 174.600 0.062 0.000 1.034 19 S CA 0.030 58.247 58.200 0.027 0.000 0.963 19 S CB -0.041 63.167 63.200 0.012 0.000 0.827 19 S HN 0.141 nan 8.310 nan 0.000 0.481 20 L N 2.099 123.370 121.223 0.080 0.000 2.083 20 L HA -0.008 4.331 4.340 -0.002 0.000 0.209 20 L C 2.106 179.134 176.870 0.264 0.000 1.083 20 L CA 1.427 56.358 54.840 0.151 0.000 0.752 20 L CB -0.719 41.417 42.059 0.128 0.000 0.899 20 L HN 0.105 nan 8.230 nan 0.000 0.433 21 V N 0.114 120.148 119.914 0.199 0.000 2.261 21 V HA -0.314 3.805 4.120 -0.002 0.000 0.246 21 V C 2.503 178.698 176.094 0.169 0.000 1.047 21 V CA 2.062 64.502 62.300 0.233 0.000 1.015 21 V CB -0.914 31.020 31.823 0.184 0.000 0.642 21 V HN 0.634 nan 8.190 nan 0.000 0.446 22 N N 0.129 118.898 118.700 0.115 0.000 2.166 22 N HA -0.176 4.563 4.740 -0.002 0.000 0.186 22 N C 1.882 177.438 175.510 0.076 0.000 1.019 22 N CA 1.474 54.569 53.050 0.074 0.000 0.856 22 N CB -0.084 38.442 38.487 0.065 0.000 0.993 22 N HN 0.386 nan 8.380 nan 0.000 0.426 23 L N 0.451 121.728 121.223 0.090 0.000 2.046 23 L HA -0.099 4.240 4.340 -0.002 0.000 0.208 23 L C 1.858 178.749 176.870 0.034 0.000 1.077 23 L CA 1.527 56.390 54.840 0.038 0.000 0.747 23 L CB -0.913 41.149 42.059 0.006 0.000 0.896 23 L HN 0.152 nan 8.230 nan 0.000 0.432 24 Y N -1.126 119.256 120.300 0.136 0.000 2.263 24 Y HA -0.174 4.375 4.550 -0.002 0.000 0.292 24 Y C 2.332 178.384 175.900 0.254 0.000 1.130 24 Y CA 1.419 59.665 58.100 0.244 0.000 1.179 24 Y CB -0.130 38.555 38.460 0.375 0.000 0.998 24 Y HN 0.116 nan 8.280 nan 0.000 0.532 25 L N -0.366 120.966 121.223 0.180 0.000 2.083 25 L HA -0.273 4.066 4.340 -0.002 0.000 0.209 25 L C 2.500 179.443 176.870 0.122 0.000 1.083 25 L CA 1.577 56.386 54.840 -0.052 0.000 0.752 25 L CB -0.431 41.452 42.059 -0.294 0.000 0.899 25 L HN 0.259 nan 8.230 nan 0.000 0.433 26 Q N -0.506 119.365 119.800 0.119 0.000 2.123 26 Q HA -0.175 4.164 4.340 -0.002 0.000 0.199 26 Q C 2.305 178.375 176.000 0.118 0.000 0.966 26 Q CA 1.443 57.326 55.803 0.134 0.000 0.845 26 Q CB -0.039 28.741 28.738 0.069 0.000 0.907 26 Q HN 0.521 nan 8.270 nan 0.000 0.439 27 A N -0.100 122.770 122.820 0.082 0.000 1.898 27 A HA -0.180 4.139 4.320 -0.002 0.000 0.216 27 A C 2.155 179.813 177.584 0.124 0.000 1.181 27 A CA 1.721 53.764 52.037 0.011 0.000 0.620 27 A CB -0.964 18.029 19.000 -0.012 0.000 0.819 27 A HN 0.440 nan 8.150 nan 0.000 0.442 28 S N -1.826 114.053 115.700 0.299 0.000 2.356 28 S HA -0.200 4.269 4.470 -0.002 0.000 0.223 28 S C 1.978 176.785 174.600 0.344 0.000 1.032 28 S CA 1.627 60.049 58.200 0.369 0.000 1.005 28 S CB -0.557 62.899 63.200 0.427 0.000 0.867 28 S HN 0.591 nan 8.310 nan 0.000 0.449 29 Y N 2.610 122.992 120.300 0.136 0.000 2.224 29 Y HA -0.052 4.496 4.550 -0.002 0.000 0.289 29 Y C 2.565 178.512 175.900 0.077 0.000 1.146 29 Y CA 1.730 59.892 58.100 0.104 0.000 1.182 29 Y CB -1.235 37.268 38.460 0.073 0.000 0.983 29 Y HN 0.319 nan 8.280 nan 0.000 0.524 30 T N -0.395 114.199 114.554 0.067 0.000 2.701 30 T HA -0.200 4.149 4.350 -0.002 0.000 0.263 30 T C 1.635 176.187 174.700 -0.247 0.000 1.040 30 T CA 1.728 63.743 62.100 -0.141 0.000 1.147 30 T CB -0.682 68.015 68.868 -0.284 0.000 0.865 30 T HN 0.257 nan 8.240 nan 0.000 0.426 31 Y N 1.143 121.363 120.300 -0.133 0.000 2.274 31 Y HA -0.010 4.539 4.550 -0.002 0.000 0.290 31 Y C 2.171 178.051 175.900 -0.033 0.000 1.145 31 Y CA -0.003 57.991 58.100 -0.177 0.000 1.203 31 Y CB -0.840 37.580 38.460 -0.066 0.000 0.984 31 Y HN 0.116 nan 8.280 nan 0.000 0.533 32 L N -0.904 120.482 121.223 0.272 0.000 2.046 32 L HA -0.165 4.173 4.340 -0.002 0.000 0.208 32 L C 2.552 179.649 176.870 0.378 0.000 1.077 32 L CA 2.190 57.241 54.840 0.352 0.000 0.747 32 L CB -1.193 41.110 42.059 0.407 0.000 0.896 32 L HN 0.155 nan 8.230 nan 0.000 0.432 33 S N -0.885 114.964 115.700 0.249 0.000 2.356 33 S HA -0.168 4.301 4.470 -0.002 0.000 0.223 33 S C 2.112 176.837 174.600 0.208 0.000 1.032 33 S CA 1.561 59.928 58.200 0.278 0.000 1.005 33 S CB -0.492 62.880 63.200 0.285 0.000 0.867 33 S HN 0.498 nan 8.310 nan 0.000 0.449 34 L N 0.903 121.979 121.223 -0.244 0.000 2.042 34 L HA -0.057 4.282 4.340 -0.002 0.000 0.210 34 L C 2.694 179.686 176.870 0.203 0.000 1.076 34 L CA 1.325 55.855 54.840 -0.516 0.000 0.749 34 L CB -1.014 40.388 42.059 -1.095 0.000 0.893 34 L HN 0.531 nan 8.230 nan 0.000 0.432 35 G N -0.436 108.502 108.800 0.229 0.000 2.511 35 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.216 35 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.216 35 G C 1.231 176.222 174.900 0.153 0.000 1.218 35 G CA 0.668 45.901 45.100 0.221 0.000 0.788 35 G HN 0.278 nan 8.290 nan 0.000 0.560 36 F N -0.404 119.700 119.950 0.256 0.000 2.641 36 F HA 0.086 4.612 4.527 -0.002 0.000 0.298 36 F C 2.088 178.037 175.800 0.250 0.000 1.146 36 F CA 0.459 58.594 58.000 0.226 0.000 1.464 36 F CB -0.162 38.950 39.000 0.187 0.000 1.101 36 F HN 0.252 nan 8.300 nan 0.000 0.585 37 Y N -0.556 119.927 120.300 0.305 0.000 2.206 37 Y HA -0.136 4.413 4.550 -0.002 0.000 0.292 37 Y C 1.697 177.631 175.900 0.056 0.000 1.123 37 Y CA 1.260 59.471 58.100 0.184 0.000 1.142 37 Y CB -0.818 37.765 38.460 0.206 0.000 1.006 37 Y HN 0.007 nan 8.280 nan 0.000 0.518 38 F N 0.126 120.084 119.950 0.013 0.000 2.748 38 F HA 0.001 4.527 4.527 -0.002 0.000 0.299 38 F C 1.703 177.462 175.800 -0.067 0.000 1.154 38 F CA 1.206 59.151 58.000 -0.092 0.000 1.446 38 F CB -0.209 38.837 39.000 0.076 0.000 1.112 38 F HN 0.100 nan 8.300 nan 0.000 0.584 39 D N -0.158 120.306 120.400 0.107 0.000 2.340 39 D HA 0.010 4.649 4.640 -0.002 0.000 0.220 39 D C 0.694 177.027 176.300 0.055 0.000 1.039 39 D CA 0.111 54.151 54.000 0.068 0.000 0.866 39 D CB 0.185 41.007 40.800 0.038 0.000 0.913 39 D HN 0.025 nan 8.370 nan 0.000 0.523 40 R N 0.867 121.366 120.500 -0.001 0.000 2.590 40 R HA 0.033 4.372 4.340 -0.002 0.000 0.274 40 R C 1.281 177.563 176.300 -0.029 0.000 1.061 40 R CA 0.371 56.460 56.100 -0.018 0.000 1.081 40 R CB 0.557 30.798 30.300 -0.098 0.000 0.984 40 R HN 0.286 nan 8.270 nan 0.000 0.448 41 D N 1.972 122.371 120.400 -0.001 0.000 2.309 41 D HA -0.173 4.466 4.640 -0.002 0.000 0.212 41 D C 0.276 176.567 176.300 -0.015 0.000 0.968 41 D CA 1.126 55.126 54.000 -0.000 0.000 0.882 41 D CB 0.039 40.847 40.800 0.012 0.000 0.918 41 D HN 0.608 nan 8.370 nan 0.000 0.503 42 D N 0.109 120.488 120.400 -0.035 0.000 2.360 42 D HA -0.010 4.629 4.640 -0.002 0.000 0.210 42 D C 1.820 178.077 176.300 -0.073 0.000 1.047 42 D CA -0.106 53.871 54.000 -0.038 0.000 0.854 42 D CB 0.232 41.018 40.800 -0.024 0.000 0.936 42 D HN 0.236 nan 8.370 nan 0.000 0.514 43 V N 0.405 120.242 119.914 -0.129 0.000 2.721 43 V HA 0.348 4.467 4.120 -0.002 0.000 0.236 43 V C 1.146 177.213 176.094 -0.045 0.000 1.116 43 V CA 0.258 62.446 62.300 -0.186 0.000 1.148 43 V CB -0.836 30.674 31.823 -0.522 0.000 0.886 43 V HN 0.341 nan 8.190 nan 0.000 0.490 44 A N 1.033 123.839 122.820 -0.025 0.000 2.203 44 A HA -0.203 4.116 4.320 -0.002 0.000 0.279 44 A C -0.086 177.539 177.584 0.068 0.000 1.396 44 A CA 0.848 52.901 52.037 0.026 0.000 0.747 44 A CB -1.807 17.200 19.000 0.012 0.000 1.151 44 A HN 0.485 nan 8.150 nan 0.000 0.345 45 L N 0.688 121.990 121.223 0.132 0.000 2.470 45 L HA 0.239 4.577 4.340 -0.002 0.000 0.253 45 L C 1.323 178.235 176.870 0.070 0.000 1.163 45 L CA 0.008 54.922 54.840 0.122 0.000 0.932 45 L CB 1.022 43.220 42.059 0.232 0.000 1.213 45 L HN 0.805 nan 8.230 nan 0.000 0.485 46 E N 1.772 121.987 120.200 0.026 0.000 2.130 46 E HA -0.206 4.143 4.350 -0.002 0.000 0.196 46 E C 1.831 178.423 176.600 -0.013 0.000 0.998 46 E CA 1.831 58.233 56.400 0.003 0.000 0.806 46 E CB 0.294 29.980 29.700 -0.022 0.000 0.738 46 E HN 0.816 nan 8.360 nan 0.000 0.459 47 G N 0.251 109.021 108.800 -0.051 0.000 2.414 47 G HA2 -0.230 3.728 3.960 -0.002 0.000 0.215 47 G HA3 -0.230 3.728 3.960 -0.002 0.000 0.215 47 G C 1.643 176.472 174.900 -0.118 0.000 1.188 47 G CA 0.983 46.037 45.100 -0.078 0.000 0.783 47 G HN 0.235 nan 8.290 nan 0.000 0.537 48 V N 0.966 120.741 119.914 -0.230 0.000 2.295 48 V HA -0.197 3.922 4.120 -0.002 0.000 0.246 48 V C 3.037 178.936 176.094 -0.324 0.000 1.049 48 V CA 2.266 64.292 62.300 -0.457 0.000 1.024 48 V CB -0.698 30.621 31.823 -0.839 0.000 0.648 48 V HN 0.501 nan 8.190 nan 0.000 0.447 49 S N -0.853 114.792 115.700 -0.093 0.000 2.365 49 S HA -0.351 4.117 4.470 -0.002 0.000 0.225 49 S C 2.156 176.770 174.600 0.023 0.000 1.039 49 S CA 2.255 60.501 58.200 0.076 0.000 1.033 49 S CB -0.634 62.624 63.200 0.096 0.000 0.887 49 S HN 0.787 nan 8.310 nan 0.000 0.447 50 H N -0.997 118.025 119.070 -0.080 0.000 2.353 50 H HA -0.125 4.430 4.556 -0.002 0.000 0.300 50 H C 2.078 177.361 175.328 -0.075 0.000 1.090 50 H CA 1.789 57.792 56.048 -0.076 0.000 1.327 50 H CB -0.464 29.260 29.762 -0.064 0.000 1.383 50 H HN 0.580 nan 8.280 nan 0.000 0.508 51 F N 0.818 120.566 119.950 -0.337 0.000 2.126 51 F HA -0.204 4.322 4.527 -0.002 0.000 0.299 51 F C 1.848 177.368 175.800 -0.466 0.000 1.096 51 F CA 1.491 59.210 58.000 -0.468 0.000 1.255 51 F CB -0.917 37.723 39.000 -0.599 0.000 0.997 51 F HN 0.082 nan 8.300 nan 0.000 0.479 52 F N 0.005 119.748 119.950 -0.347 0.000 2.234 52 F HA -0.009 4.517 4.527 -0.002 0.000 0.296 52 F C 2.421 177.996 175.800 -0.375 0.000 1.089 52 F CA 0.535 58.270 58.000 -0.443 0.000 1.343 52 F CB -0.359 38.566 39.000 -0.124 0.000 1.040 52 F HN -0.243 nan 8.300 nan 0.000 0.498 53 R N 0.493 120.933 120.500 -0.100 0.000 2.148 53 R HA -0.130 4.209 4.340 -0.002 0.000 0.227 53 R C 1.737 177.919 176.300 -0.196 0.000 1.103 53 R CA 1.162 57.200 56.100 -0.104 0.000 0.983 53 R CB -0.373 29.862 30.300 -0.109 0.000 0.874 53 R HN 0.435 nan 8.270 nan 0.000 0.451 54 E N 0.692 120.683 120.200 -0.349 0.000 2.076 54 E HA -0.097 4.251 4.350 -0.002 0.000 0.190 54 E C 1.998 178.398 176.600 -0.333 0.000 0.979 54 E CA 0.724 56.918 56.400 -0.344 0.000 0.807 54 E CB 0.017 29.470 29.700 -0.411 0.000 0.761 54 E HN 0.254 nan 8.360 nan 0.000 0.454 55 L N 0.708 121.623 121.223 -0.513 0.000 2.131 55 L HA -0.157 4.182 4.340 -0.002 0.000 0.210 55 L C 2.552 179.196 176.870 -0.377 0.000 1.092 55 L CA 0.883 55.339 54.840 -0.640 0.000 0.759 55 L CB -0.404 40.856 42.059 -1.333 0.000 0.903 55 L HN 0.134 nan 8.230 nan 0.000 0.435 56 A N -0.244 122.450 122.820 -0.209 0.000 1.933 56 A HA -0.248 4.071 4.320 -0.002 0.000 0.218 56 A C 2.205 179.818 177.584 0.048 0.000 1.175 56 A CA 1.927 54.009 52.037 0.075 0.000 0.628 56 A CB -0.372 18.711 19.000 0.139 0.000 0.814 56 A HN 0.346 nan 8.150 nan 0.000 0.444 57 E N -0.017 120.158 120.200 -0.041 0.000 2.158 57 E HA -0.081 4.268 4.350 -0.002 0.000 0.191 57 E C 1.909 178.459 176.600 -0.083 0.000 0.982 57 E CA 1.181 57.548 56.400 -0.055 0.000 0.823 57 E CB -0.180 29.478 29.700 -0.070 0.000 0.766 57 E HN 0.713 nan 8.360 nan 0.000 0.468 58 E N -0.034 120.109 120.200 -0.095 0.000 2.077 58 E HA -0.180 4.168 4.350 -0.002 0.000 0.193 58 E C 1.799 178.383 176.600 -0.026 0.000 0.989 58 E CA 0.900 57.247 56.400 -0.088 0.000 0.800 58 E CB 0.068 29.709 29.700 -0.099 0.000 0.746 58 E HN 0.032 nan 8.360 nan 0.000 0.452 59 K N 0.685 121.137 120.400 0.087 0.000 2.057 59 K HA -0.125 4.194 4.320 -0.002 0.000 0.206 59 K C 2.018 178.646 176.600 0.045 0.000 1.050 59 K CA 0.833 57.288 56.287 0.280 0.000 0.935 59 K CB -0.401 32.368 32.500 0.449 0.000 0.715 59 K HN 0.066 nan 8.250 nan 0.000 0.439 60 R N 1.404 121.824 120.500 -0.133 0.000 2.127 60 R HA -0.129 4.210 4.340 -0.002 0.000 0.238 60 R C 1.792 177.674 176.300 -0.696 0.000 1.134 60 R CA 1.493 57.215 56.100 -0.629 0.000 0.975 60 R CB 0.062 30.203 30.300 -0.265 0.000 0.865 60 R HN 0.282 nan 8.270 nan 0.000 0.447 61 E N -1.260 118.732 120.200 -0.346 0.000 2.152 61 E HA -0.068 4.281 4.350 -0.002 0.000 0.192 61 E C 1.805 178.237 176.600 -0.280 0.000 0.983 61 E CA 0.803 57.035 56.400 -0.280 0.000 0.818 61 E CB -0.043 29.533 29.700 -0.207 0.000 0.758 61 E HN 0.541 nan 8.360 nan 0.000 0.467 62 G N 1.131 109.770 108.800 -0.267 0.000 2.433 62 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.216 62 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.216 62 G C 1.473 176.311 174.900 -0.104 0.000 1.186 62 G CA 1.245 46.190 45.100 -0.258 0.000 0.779 62 G HN 0.426 nan 8.290 nan 0.000 0.543 63 Y N 0.087 120.346 120.300 -0.069 0.000 2.439 63 Y HA 0.299 4.848 4.550 -0.002 0.000 0.292 63 Y C 2.226 178.187 175.900 0.101 0.000 1.130 63 Y CA 0.913 59.044 58.100 0.053 0.000 1.254 63 Y CB -0.416 38.145 38.460 0.170 0.000 1.000 63 Y HN 0.301 nan 8.280 nan 0.000 0.554 64 E N 0.646 120.823 120.200 -0.039 0.000 2.107 64 E HA -0.137 4.212 4.350 -0.002 0.000 0.191 64 E C 2.257 178.907 176.600 0.085 0.000 0.982 64 E CA 0.606 57.026 56.400 0.035 0.000 0.809 64 E CB -0.090 29.535 29.700 -0.126 0.000 0.756 64 E HN 0.448 nan 8.360 nan 0.000 0.459 65 R N 0.470 121.009 120.500 0.065 0.000 2.115 65 R HA -0.078 4.261 4.340 -0.002 0.000 0.230 65 R C 2.281 178.787 176.300 0.343 0.000 1.111 65 R CA 0.631 56.814 56.100 0.138 0.000 0.976 65 R CB -0.033 30.271 30.300 0.005 0.000 0.870 65 R HN 0.170 nan 8.270 nan 0.000 0.445 66 L N 0.453 121.890 121.223 0.357 0.000 2.017 66 L HA -0.198 4.141 4.340 -0.002 0.000 0.208 66 L C 2.340 179.281 176.870 0.118 0.000 1.073 66 L CA 1.223 56.211 54.840 0.247 0.000 0.745 66 L CB -0.317 41.854 42.059 0.186 0.000 0.894 66 L HN 0.247 nan 8.230 nan 0.000 0.432 67 L N -0.505 120.819 121.223 0.169 0.000 2.131 67 L HA -0.225 4.114 4.340 -0.002 0.000 0.210 67 L C 2.591 179.511 176.870 0.083 0.000 1.092 67 L CA 0.949 55.871 54.840 0.138 0.000 0.759 67 L CB -0.352 41.847 42.059 0.234 0.000 0.903 67 L HN 0.168 nan 8.230 nan 0.000 0.435 68 K N -0.016 120.442 120.400 0.096 0.000 2.097 68 K HA -0.183 4.136 4.320 -0.002 0.000 0.206 68 K C 2.093 178.711 176.600 0.030 0.000 1.049 68 K CA 1.386 57.713 56.287 0.067 0.000 0.933 68 K CB -0.161 32.387 32.500 0.080 0.000 0.717 68 K HN 0.096 nan 8.250 nan 0.000 0.442 69 M N 0.225 119.833 119.600 0.014 0.000 2.200 69 M HA -0.162 4.316 4.480 -0.002 0.000 0.265 69 M C 1.964 178.142 176.300 -0.205 0.000 1.066 69 M CA 1.673 56.901 55.300 -0.121 0.000 1.127 69 M CB -0.260 32.056 32.600 -0.473 0.000 1.379 69 M HN 0.174 nan 8.290 nan 0.000 0.420 70 Q N 1.231 120.946 119.800 -0.143 0.000 2.045 70 Q HA -0.212 4.126 4.340 -0.002 0.000 0.206 70 Q C 1.349 177.261 176.000 -0.147 0.000 0.991 70 Q CA 2.791 58.520 55.803 -0.125 0.000 0.851 70 Q CB -0.337 28.381 28.738 -0.033 0.000 0.911 70 Q HN 0.599 nan 8.270 nan 0.000 0.418 71 N N -0.528 118.120 118.700 -0.086 0.000 2.331 71 N HA -0.093 4.646 4.740 -0.002 0.000 0.180 71 N C 1.405 176.850 175.510 -0.108 0.000 1.019 71 N CA 1.006 54.012 53.050 -0.073 0.000 0.881 71 N CB -0.017 38.455 38.487 -0.025 0.000 0.972 71 N HN 0.346 nan 8.380 nan 0.000 0.435 72 Q N -0.230 119.491 119.800 -0.131 0.000 2.230 72 Q HA 0.054 4.393 4.340 -0.002 0.000 0.202 72 Q C 1.273 177.128 176.000 -0.241 0.000 0.963 72 Q CA 0.745 56.463 55.803 -0.142 0.000 0.866 72 Q CB 0.231 28.913 28.738 -0.094 0.000 0.931 72 Q HN 0.267 nan 8.270 nan 0.000 0.452 73 R N -1.206 119.060 120.500 -0.391 0.000 2.173 73 R HA 0.044 4.383 4.340 -0.002 0.000 0.208 73 R C 1.482 177.555 176.300 -0.379 0.000 1.035 73 R CA 1.076 56.821 56.100 -0.592 0.000 1.004 73 R CB 0.264 29.734 30.300 -1.384 0.000 0.917 73 R HN 0.430 nan 8.270 nan 0.000 0.462 74 G N -0.908 107.746 108.800 -0.244 0.000 2.260 74 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.179 74 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.179 74 G C 0.565 175.469 174.900 0.007 0.000 1.002 74 G CA -0.180 44.873 45.100 -0.078 0.000 0.677 74 G HN 0.606 nan 8.290 nan 0.000 0.486 75 G N -0.296 108.513 108.800 0.015 0.000 2.716 75 G HA2 0.492 4.450 3.960 -0.002 0.000 0.251 75 G HA3 0.492 4.450 3.960 -0.002 0.000 0.251 75 G C -0.146 174.780 174.900 0.044 0.000 1.224 75 G CA -0.162 45.044 45.100 0.177 0.000 0.891 75 G HN 0.355 nan 8.290 nan 0.000 0.561 76 R N -0.635 119.879 120.500 0.024 0.000 2.575 76 R HA 0.532 4.871 4.340 -0.002 0.000 0.293 76 R C -0.190 176.052 176.300 -0.097 0.000 0.983 76 R CA -0.742 55.338 56.100 -0.034 0.000 0.887 76 R CB 1.667 31.949 30.300 -0.031 0.000 1.184 76 R HN 0.684 nan 8.270 nan 0.000 0.445 77 A N 3.929 126.654 122.820 -0.159 0.000 2.440 77 A HA 0.519 4.838 4.320 -0.002 0.000 0.251 77 A C -0.268 177.023 177.584 -0.488 0.000 1.089 77 A CA -0.075 51.741 52.037 -0.368 0.000 0.779 77 A CB 0.307 19.042 19.000 -0.441 0.000 1.022 77 A HN 0.589 nan 8.150 nan 0.000 0.492 78 L N 2.795 123.669 121.223 -0.581 0.000 2.446 78 L HA 0.429 4.768 4.340 -0.002 0.000 0.268 78 L C -1.442 175.149 176.870 -0.466 0.000 0.975 78 L CA -0.299 54.290 54.840 -0.419 0.000 0.848 78 L CB 1.463 43.407 42.059 -0.190 0.000 1.225 78 L HN 0.667 nan 8.230 nan 0.000 0.410 79 F N 1.904 121.849 119.950 -0.008 0.000 2.404 79 F HA 0.526 5.052 4.527 -0.002 0.000 0.339 79 F C 0.513 176.302 175.800 -0.018 0.000 1.105 79 F CA -0.547 57.441 58.000 -0.020 0.000 1.087 79 F CB 1.270 40.253 39.000 -0.028 0.000 1.143 79 F HN 0.359 nan 8.300 nan 0.000 0.491 80 Q N 0.882 120.785 119.800 0.172 0.000 2.359 80 Q HA 0.300 4.639 4.340 -0.002 0.000 0.275 80 Q C -1.058 174.987 176.000 0.075 0.000 1.082 80 Q CA -1.075 54.783 55.803 0.091 0.000 0.849 80 Q CB 1.639 30.410 28.738 0.055 0.000 1.377 80 Q HN 0.527 nan 8.270 nan 0.000 0.452 81 D N 0.733 121.163 120.400 0.050 0.000 2.506 81 D HA 0.070 4.709 4.640 -0.002 0.000 0.234 81 D C -0.199 176.128 176.300 0.044 0.000 1.143 81 D CA 0.641 54.664 54.000 0.038 0.000 0.871 81 D CB 0.412 41.233 40.800 0.034 0.000 1.190 81 D HN 0.252 nan 8.370 nan 0.000 0.459 82 I N 2.042 122.639 120.570 0.045 0.000 2.304 82 I HA 0.108 4.277 4.170 -0.002 0.000 0.291 82 I C 0.733 176.941 176.117 0.153 0.000 1.018 82 I CA -0.729 60.620 61.300 0.081 0.000 1.260 82 I CB 0.851 38.873 38.000 0.037 0.000 1.390 82 I HN 0.097 nan 8.210 nan 0.000 0.475 83 K N 7.847 128.321 120.400 0.122 0.000 2.416 83 K HA 0.071 4.389 4.320 -0.002 0.000 0.283 83 K C 0.282 176.941 176.600 0.098 0.000 1.037 83 K CA -0.403 55.940 56.287 0.094 0.000 0.995 83 K CB 0.590 33.116 32.500 0.043 0.000 0.938 83 K HN 0.557 nan 8.250 nan 0.000 0.475 84 K N 4.312 124.737 120.400 0.041 0.000 2.397 84 K HA 0.081 4.400 4.320 -0.002 0.000 0.265 84 K C -2.389 174.094 176.600 -0.195 0.000 0.982 84 K CA -1.097 55.100 56.287 -0.150 0.000 0.931 84 K CB -0.081 32.361 32.500 -0.097 0.000 0.943 84 K HN 0.250 nan 8.250 nan 0.000 0.501 85 P HA -0.055 nan 4.420 nan 0.000 0.268 85 P C -0.029 177.201 177.300 -0.118 0.000 1.208 85 P CA 0.113 63.146 63.100 -0.111 0.000 0.777 85 P CB 0.781 32.494 31.700 0.022 0.000 0.875 86 A N 2.028 124.796 122.820 -0.087 0.000 2.070 86 A HA -0.114 4.205 4.320 -0.002 0.000 0.220 86 A C 0.779 178.141 177.584 -0.371 0.000 1.159 86 A CA 1.553 53.482 52.037 -0.182 0.000 0.656 86 A CB -0.376 18.552 19.000 -0.121 0.000 0.800 86 A HN 0.528 nan 8.150 nan 0.000 0.453 87 E N -1.714 118.084 120.200 -0.669 0.000 2.416 87 E HA 0.322 4.670 4.350 -0.002 0.000 0.273 87 E C -0.906 175.225 176.600 -0.782 0.000 0.935 87 E CA -0.612 55.242 56.400 -0.910 0.000 0.784 87 E CB 1.099 29.892 29.700 -1.512 0.000 1.301 87 E HN 0.114 nan 8.360 nan 0.000 0.454 88 D N 0.311 120.345 120.400 -0.610 0.000 2.423 88 D HA 0.114 4.752 4.640 -0.002 0.000 0.212 88 D C -0.452 175.617 176.300 -0.384 0.000 1.060 88 D CA 0.640 54.436 54.000 -0.340 0.000 0.872 88 D CB 1.138 41.823 40.800 -0.192 0.000 1.012 88 D HN 0.315 nan 8.370 nan 0.000 0.503 89 E N -0.558 119.226 120.200 -0.694 0.000 2.314 89 E HA 0.253 4.602 4.350 -0.002 0.000 0.272 89 E C -0.654 175.259 176.600 -1.144 0.000 0.884 89 E CA -0.629 55.301 56.400 -0.783 0.000 0.753 89 E CB 1.713 31.210 29.700 -0.337 0.000 1.213 89 E HN -0.014 nan 8.360 nan 0.000 0.432 90 W N 1.773 122.270 121.300 -1.337 0.000 2.926 90 W HA 0.354 5.013 4.660 -0.002 0.000 0.419 90 W C 1.049 177.404 176.519 -0.273 0.000 0.993 90 W CA 0.194 57.152 57.345 -0.645 0.000 2.025 90 W CB 0.514 29.701 29.460 -0.455 0.000 1.152 90 W HN 0.975 nan 8.180 nan 0.000 0.659 91 G N 1.557 110.313 108.800 -0.072 0.000 2.574 91 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.286 91 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.286 91 G C 0.527 175.601 174.900 0.290 0.000 1.212 91 G CA 0.284 45.469 45.100 0.141 0.000 0.979 91 G HN 0.164 nan 8.290 nan 0.000 0.557 92 K N -0.368 120.188 120.400 0.261 0.000 2.179 92 K HA 0.521 4.840 4.320 -0.002 0.000 0.238 92 K C 2.030 178.903 176.600 0.456 0.000 1.033 92 K CA 0.067 56.540 56.287 0.309 0.000 0.926 92 K CB 0.328 32.955 32.500 0.211 0.000 1.151 92 K HN 0.502 nan 8.250 nan 0.000 0.492 93 T N 1.457 116.283 114.554 0.453 0.000 2.652 93 T HA -0.110 4.239 4.350 -0.002 0.000 0.267 93 T C -1.190 173.706 174.700 0.326 0.000 1.039 93 T CA 1.433 63.791 62.100 0.429 0.000 1.153 93 T CB -0.952 68.052 68.868 0.227 0.000 0.863 93 T HN 0.449 nan 8.240 nan 0.000 0.428 94 P HA -0.048 nan 4.420 nan 0.000 0.218 94 P C 0.994 178.428 177.300 0.224 0.000 1.148 94 P CA 1.026 64.250 63.100 0.207 0.000 0.822 94 P CB -0.083 31.721 31.700 0.173 0.000 0.784 95 D N -0.542 120.005 120.400 0.245 0.000 2.084 95 D HA -0.091 4.547 4.640 -0.002 0.000 0.196 95 D C 2.051 178.521 176.300 0.283 0.000 0.985 95 D CA 1.535 55.671 54.000 0.227 0.000 0.826 95 D CB -0.875 40.047 40.800 0.205 0.000 0.978 95 D HN 0.047 nan 8.370 nan 0.000 0.456 96 A N 0.820 123.877 122.820 0.395 0.000 1.933 96 A HA -0.179 4.139 4.320 -0.002 0.000 0.218 96 A C 2.147 179.952 177.584 0.367 0.000 1.175 96 A CA 1.629 53.915 52.037 0.415 0.000 0.628 96 A CB -0.485 18.922 19.000 0.679 0.000 0.814 96 A HN 0.123 nan 8.150 nan 0.000 0.444 97 M N 0.014 119.864 119.600 0.417 0.000 2.086 97 M HA -0.095 4.384 4.480 -0.002 0.000 0.261 97 M C 1.824 178.291 176.300 0.278 0.000 1.067 97 M CA 1.854 57.393 55.300 0.399 0.000 1.116 97 M CB -0.452 32.328 32.600 0.300 0.000 1.348 97 M HN 0.380 nan 8.290 nan 0.000 0.407 98 K N -0.603 119.925 120.400 0.213 0.000 2.097 98 K HA -0.045 4.274 4.320 -0.002 0.000 0.206 98 K C 1.980 178.661 176.600 0.135 0.000 1.049 98 K CA 1.358 57.737 56.287 0.153 0.000 0.933 98 K CB -0.450 32.125 32.500 0.126 0.000 0.717 98 K HN 0.428 nan 8.250 nan 0.000 0.442 99 A N 1.494 124.404 122.820 0.150 0.000 1.933 99 A HA -0.131 4.187 4.320 -0.002 0.000 0.218 99 A C 2.358 179.968 177.584 0.044 0.000 1.175 99 A CA 1.892 54.000 52.037 0.118 0.000 0.628 99 A CB -0.670 18.455 19.000 0.208 0.000 0.814 99 A HN 0.336 nan 8.150 nan 0.000 0.444 100 A N -0.825 122.037 122.820 0.069 0.000 1.897 100 A HA -0.036 4.283 4.320 -0.002 0.000 0.215 100 A C 2.214 179.888 177.584 0.149 0.000 1.181 100 A CA 1.970 54.065 52.037 0.096 0.000 0.620 100 A CB -0.492 18.736 19.000 0.380 0.000 0.821 100 A HN 0.630 nan 8.150 nan 0.000 0.443 101 M N 0.216 119.914 119.600 0.164 0.000 2.117 101 M HA -0.053 4.425 4.480 -0.002 0.000 0.262 101 M C 2.103 178.452 176.300 0.081 0.000 1.065 101 M CA 1.920 57.298 55.300 0.129 0.000 1.114 101 M CB -0.335 32.336 32.600 0.118 0.000 1.361 101 M HN 0.349 nan 8.290 nan 0.000 0.408 102 A N 0.214 123.072 122.820 0.064 0.000 1.858 102 A HA -0.138 4.181 4.320 -0.002 0.000 0.216 102 A C 2.094 179.686 177.584 0.013 0.000 1.190 102 A CA 1.821 53.879 52.037 0.036 0.000 0.617 102 A CB -1.284 17.736 19.000 0.035 0.000 0.827 102 A HN 0.608 nan 8.150 nan 0.000 0.443 103 L N -0.290 120.925 121.223 -0.012 0.000 2.127 103 L HA -0.145 4.194 4.340 -0.002 0.000 0.211 103 L C 2.014 178.867 176.870 -0.029 0.000 1.089 103 L CA 2.210 57.014 54.840 -0.060 0.000 0.757 103 L CB -0.566 41.388 42.059 -0.175 0.000 0.899 103 L HN 0.363 nan 8.230 nan 0.000 0.434 104 E N -0.105 120.113 120.200 0.031 0.000 2.076 104 E HA -0.131 4.218 4.350 -0.002 0.000 0.190 104 E C 2.118 178.744 176.600 0.043 0.000 0.979 104 E CA 0.787 57.224 56.400 0.062 0.000 0.807 104 E CB -0.204 29.564 29.700 0.113 0.000 0.761 104 E HN 0.542 nan 8.360 nan 0.000 0.454 105 K N 1.071 121.495 120.400 0.039 0.000 2.103 105 K HA -0.155 4.164 4.320 -0.002 0.000 0.207 105 K C 2.158 178.769 176.600 0.018 0.000 1.048 105 K CA 0.889 57.195 56.287 0.032 0.000 0.930 105 K CB -0.089 32.429 32.500 0.030 0.000 0.716 105 K HN 0.025 nan 8.250 nan 0.000 0.444 106 K N 1.454 121.855 120.400 0.002 0.000 2.002 106 K HA -0.121 4.198 4.320 -0.002 0.000 0.209 106 K C 2.218 178.803 176.600 -0.024 0.000 1.048 106 K CA 1.049 57.328 56.287 -0.013 0.000 0.930 106 K CB -0.100 32.382 32.500 -0.030 0.000 0.714 106 K HN 0.017 nan 8.250 nan 0.000 0.438 107 L N 1.206 122.398 121.223 -0.051 0.000 2.046 107 L HA -0.210 4.129 4.340 -0.002 0.000 0.208 107 L C 2.487 179.363 176.870 0.010 0.000 1.077 107 L CA 1.272 56.059 54.840 -0.088 0.000 0.747 107 L CB -0.773 41.165 42.059 -0.201 0.000 0.896 107 L HN 0.342 nan 8.230 nan 0.000 0.432 108 N N 0.212 118.937 118.700 0.043 0.000 2.061 108 N HA -0.278 4.461 4.740 -0.002 0.000 0.193 108 N C 1.897 177.442 175.510 0.058 0.000 1.030 108 N CA 1.731 54.825 53.050 0.072 0.000 0.856 108 N CB -0.118 38.407 38.487 0.063 0.000 1.023 108 N HN 0.195 nan 8.380 nan 0.000 0.424 109 Q N 0.112 119.935 119.800 0.038 0.000 2.050 109 Q HA 0.063 4.402 4.340 -0.002 0.000 0.202 109 Q C 1.963 177.985 176.000 0.037 0.000 0.980 109 Q CA 2.128 57.951 55.803 0.034 0.000 0.840 109 Q CB -0.880 27.871 28.738 0.022 0.000 0.898 109 Q HN 0.444 nan 8.270 nan 0.000 0.424 110 A N 0.043 122.879 122.820 0.026 0.000 1.948 110 A HA -0.189 4.130 4.320 -0.002 0.000 0.220 110 A C 2.125 179.739 177.584 0.050 0.000 1.177 110 A CA 1.617 53.671 52.037 0.028 0.000 0.636 110 A CB -0.829 18.177 19.000 0.010 0.000 0.815 110 A HN 0.455 nan 8.150 nan 0.000 0.449 111 L N -1.030 120.233 121.223 0.067 0.000 2.005 111 L HA -0.157 4.182 4.340 -0.002 0.000 0.207 111 L C 2.586 179.516 176.870 0.101 0.000 1.072 111 L CA 1.154 56.042 54.840 0.082 0.000 0.744 111 L CB -0.559 41.568 42.059 0.114 0.000 0.895 111 L HN 0.359 nan 8.230 nan 0.000 0.433 112 L N -0.414 120.864 121.223 0.091 0.000 2.079 112 L HA -0.246 4.093 4.340 -0.002 0.000 0.210 112 L C 2.227 179.167 176.870 0.117 0.000 1.081 112 L CA 1.045 55.949 54.840 0.107 0.000 0.752 112 L CB -0.608 41.494 42.059 0.073 0.000 0.896 112 L HN 0.290 nan 8.230 nan 0.000 0.433 113 D N -0.097 120.349 120.400 0.077 0.000 2.084 113 D HA -0.193 4.446 4.640 -0.002 0.000 0.194 113 D C 2.015 178.348 176.300 0.056 0.000 0.990 113 D CA 1.075 55.108 54.000 0.055 0.000 0.826 113 D CB -0.288 40.533 40.800 0.034 0.000 0.971 113 D HN 0.112 nan 8.370 nan 0.000 0.453 114 L N 0.442 121.703 121.223 0.064 0.000 2.131 114 L HA -0.155 4.183 4.340 -0.002 0.000 0.210 114 L C 2.062 178.982 176.870 0.083 0.000 1.092 114 L CA 1.784 56.657 54.840 0.056 0.000 0.759 114 L CB -0.673 41.416 42.059 0.050 0.000 0.903 114 L HN 0.207 nan 8.230 nan 0.000 0.435 115 H N -0.679 118.412 119.070 0.036 0.000 2.326 115 H HA -0.079 4.476 4.556 -0.002 0.000 0.301 115 H C 1.959 177.307 175.328 0.034 0.000 1.081 115 H CA 1.313 57.388 56.048 0.046 0.000 1.334 115 H CB 0.346 30.140 29.762 0.053 0.000 1.385 115 H HN 0.460 nan 8.280 nan 0.000 0.504 116 A N 1.386 124.213 122.820 0.012 0.000 1.933 116 A HA -0.152 4.167 4.320 -0.002 0.000 0.218 116 A C 2.460 180.005 177.584 -0.064 0.000 1.175 116 A CA 1.404 53.418 52.037 -0.037 0.000 0.628 116 A CB -0.778 18.236 19.000 0.024 0.000 0.814 116 A HN 0.444 nan 8.150 nan 0.000 0.444 117 L N 0.257 121.457 121.223 -0.038 0.000 2.083 117 L HA -0.016 4.323 4.340 -0.002 0.000 0.209 117 L C 2.287 179.119 176.870 -0.064 0.000 1.083 117 L CA 2.387 57.202 54.840 -0.042 0.000 0.752 117 L CB -1.206 40.835 42.059 -0.030 0.000 0.899 117 L HN 0.268 nan 8.230 nan 0.000 0.433 118 G N -1.379 107.371 108.800 -0.083 0.000 2.421 118 G HA2 -0.252 3.706 3.960 -0.002 0.000 0.216 118 G HA3 -0.252 3.706 3.960 -0.002 0.000 0.216 118 G C 1.562 176.395 174.900 -0.111 0.000 1.171 118 G CA 0.881 45.929 45.100 -0.086 0.000 0.775 118 G HN 0.490 nan 8.290 nan 0.000 0.543 119 S N 1.135 116.725 115.700 -0.183 0.000 2.359 119 S HA -0.096 4.373 4.470 -0.002 0.000 0.224 119 S C 2.818 177.375 174.600 -0.072 0.000 1.035 119 S CA 1.375 59.491 58.200 -0.139 0.000 1.018 119 S CB -0.518 62.594 63.200 -0.147 0.000 0.876 119 S HN 0.624 nan 8.310 nan 0.000 0.448 120 A N 2.141 124.923 122.820 -0.064 0.000 1.873 120 A HA -0.137 4.181 4.320 -0.002 0.000 0.218 120 A C 1.938 179.500 177.584 -0.037 0.000 1.193 120 A CA 1.342 53.354 52.037 -0.042 0.000 0.629 120 A CB -0.407 18.569 19.000 -0.039 0.000 0.826 120 A HN 0.288 nan 8.150 nan 0.000 0.447 121 R N 0.344 120.819 120.500 -0.042 0.000 2.325 121 R HA 0.039 4.377 4.340 -0.002 0.000 0.214 121 R C 0.435 176.723 176.300 -0.020 0.000 0.961 121 R CA 0.899 56.978 56.100 -0.035 0.000 1.086 121 R CB -1.505 28.766 30.300 -0.049 0.000 1.037 121 R HN 0.831 nan 8.270 nan 0.000 0.493 122 T N -0.868 113.674 114.554 -0.020 0.000 3.549 122 T HA -0.215 4.133 4.350 -0.002 0.000 0.398 122 T C -0.293 174.416 174.700 0.016 0.000 0.766 122 T CA 0.796 62.892 62.100 -0.006 0.000 2.007 122 T CB -1.531 67.338 68.868 0.000 0.000 1.727 122 T HN 0.186 nan 8.240 nan 0.000 0.693 123 D N 1.903 122.315 120.400 0.021 0.000 2.485 123 D HA 0.322 4.960 4.640 -0.002 0.000 0.256 123 D C -0.431 175.921 176.300 0.086 0.000 1.141 123 D CA -2.448 51.594 54.000 0.070 0.000 0.942 123 D CB 1.336 42.185 40.800 0.082 0.000 1.003 123 D HN 0.266 nan 8.370 nan 0.000 0.507 124 P HA -0.196 nan 4.420 nan 0.000 0.218 124 P C 1.392 178.774 177.300 0.138 0.000 1.149 124 P CA 0.927 64.085 63.100 0.097 0.000 0.817 124 P CB 0.212 31.963 31.700 0.084 0.000 0.785 125 H N 0.459 119.585 119.070 0.093 0.000 2.321 125 H HA -0.086 4.469 4.556 -0.002 0.000 0.300 125 H C 1.988 177.420 175.328 0.172 0.000 1.087 125 H CA 1.279 57.398 56.048 0.118 0.000 1.319 125 H CB -0.537 29.275 29.762 0.083 0.000 1.379 125 H HN -0.000 nan 8.280 nan 0.000 0.501 126 L N 0.470 121.833 121.223 0.233 0.000 2.141 126 L HA -0.133 4.205 4.340 -0.002 0.000 0.209 126 L C 2.687 179.693 176.870 0.226 0.000 1.094 126 L CA 1.233 56.193 54.840 0.200 0.000 0.763 126 L CB -0.636 41.534 42.059 0.185 0.000 0.908 126 L HN 0.303 nan 8.230 nan 0.000 0.437 127 C N -0.405 119.006 119.300 0.186 0.000 2.453 127 C HA -0.136 4.322 4.460 -0.002 0.000 0.277 127 C C 2.466 177.620 174.990 0.275 0.000 1.262 127 C CA 1.004 60.191 59.018 0.281 0.000 1.718 127 C CB -0.879 26.957 27.740 0.159 0.000 2.031 127 C HN 0.695 nan 8.230 nan 0.000 0.480 128 D N -0.085 120.402 120.400 0.146 0.000 2.097 128 D HA -0.186 4.453 4.640 -0.002 0.000 0.195 128 D C 1.869 178.203 176.300 0.057 0.000 0.989 128 D CA 1.159 55.196 54.000 0.060 0.000 0.827 128 D CB -0.408 40.388 40.800 -0.006 0.000 0.966 128 D HN 0.443 nan 8.370 nan 0.000 0.456 129 F N 0.538 120.445 119.950 -0.071 0.000 2.154 129 F HA -0.141 4.385 4.527 -0.002 0.000 0.301 129 F C 1.822 177.748 175.800 0.209 0.000 1.087 129 F CA 1.317 59.348 58.000 0.051 0.000 1.274 129 F CB -0.152 38.865 39.000 0.028 0.000 1.009 129 F HN 0.045 nan 8.300 nan 0.000 0.485 130 L N -0.413 121.043 121.223 0.388 0.000 2.162 130 L HA -0.082 4.257 4.340 -0.002 0.000 0.205 130 L C 2.346 179.296 176.870 0.134 0.000 1.086 130 L CA 1.028 56.065 54.840 0.328 0.000 0.778 130 L CB -0.619 41.619 42.059 0.298 0.000 0.928 130 L HN 0.069 nan 8.230 nan 0.000 0.446 131 E N -0.377 119.840 120.200 0.028 0.000 2.051 131 E HA -0.197 4.151 4.350 -0.002 0.000 0.192 131 E C 2.074 178.606 176.600 -0.112 0.000 0.991 131 E CA 1.917 58.278 56.400 -0.065 0.000 0.799 131 E CB -0.088 29.574 29.700 -0.063 0.000 0.748 131 E HN 0.381 nan 8.360 nan 0.000 0.449 132 T N 0.058 114.485 114.554 -0.211 0.000 2.701 132 T HA -0.111 4.238 4.350 -0.002 0.000 0.263 132 T C 1.491 175.872 174.700 -0.532 0.000 1.040 132 T CA 1.184 63.026 62.100 -0.429 0.000 1.147 132 T CB -0.173 68.291 68.868 -0.673 0.000 0.865 132 T HN 0.269 nan 8.240 nan 0.000 0.426 133 H N -1.396 117.515 119.070 -0.264 0.000 2.595 133 H HA 0.288 4.843 4.556 -0.002 0.000 0.265 133 H C 1.142 176.165 175.328 -0.509 0.000 0.953 133 H CA 0.461 56.243 56.048 -0.443 0.000 1.197 133 H CB 0.303 29.630 29.762 -0.725 0.000 1.438 133 H HN 0.392 nan 8.280 nan 0.000 0.531 134 F N -0.538 119.382 119.950 -0.050 0.000 2.581 134 F HA 0.133 4.659 4.527 -0.001 0.000 0.278 134 F C 2.238 178.053 175.800 0.025 0.000 1.000 134 F CA -0.116 57.898 58.000 0.025 0.000 1.230 134 F CB 0.026 39.084 39.000 0.096 0.000 1.008 134 F HN -0.129 nan 8.300 nan 0.000 0.695 135 L N 0.449 121.782 121.223 0.183 0.000 1.956 135 L HA -0.268 4.071 4.340 -0.002 0.000 0.216 135 L C 2.102 178.998 176.870 0.043 0.000 1.073 135 L CA 2.198 57.085 54.840 0.079 0.000 0.762 135 L CB -0.632 41.419 42.059 -0.014 0.000 0.889 135 L HN 0.154 nan 8.230 nan 0.000 0.433 136 D N -0.482 119.918 120.400 0.001 0.000 2.178 136 D HA -0.179 4.460 4.640 -0.002 0.000 0.201 136 D C 2.091 178.387 176.300 -0.006 0.000 0.980 136 D CA 0.860 54.851 54.000 -0.015 0.000 0.842 136 D CB 0.142 40.917 40.800 -0.042 0.000 0.948 136 D HN 0.206 nan 8.370 nan 0.000 0.472 137 E N 0.402 120.600 120.200 -0.005 0.000 2.110 137 E HA -0.143 4.205 4.350 -0.002 0.000 0.193 137 E C 2.001 178.623 176.600 0.035 0.000 0.988 137 E CA 0.692 57.087 56.400 -0.007 0.000 0.804 137 E CB -0.121 29.551 29.700 -0.047 0.000 0.745 137 E HN 0.470 nan 8.360 nan 0.000 0.458 138 E N 0.609 120.856 120.200 0.078 0.000 2.046 138 E HA -0.084 4.265 4.350 -0.002 0.000 0.190 138 E C 2.419 179.055 176.600 0.059 0.000 0.982 138 E CA 0.480 56.938 56.400 0.096 0.000 0.800 138 E CB -0.257 29.523 29.700 0.133 0.000 0.756 138 E HN 0.063 nan 8.360 nan 0.000 0.449 139 V N 2.087 122.026 119.914 0.041 0.000 2.252 139 V HA -0.300 3.818 4.120 -0.002 0.000 0.249 139 V C 2.343 178.446 176.094 0.014 0.000 1.056 139 V CA 2.027 64.341 62.300 0.023 0.000 1.022 139 V CB -0.479 31.351 31.823 0.010 0.000 0.641 139 V HN 0.235 nan 8.190 nan 0.000 0.445 140 K N -0.547 119.858 120.400 0.007 0.000 2.097 140 K HA -0.173 4.146 4.320 -0.002 0.000 0.206 140 K C 2.105 178.704 176.600 -0.001 0.000 1.049 140 K CA 1.432 57.717 56.287 -0.004 0.000 0.933 140 K CB -0.389 32.104 32.500 -0.011 0.000 0.717 140 K HN 0.306 nan 8.250 nan 0.000 0.442 141 L N 1.465 122.698 121.223 0.017 0.000 2.093 141 L HA -0.074 4.264 4.340 -0.002 0.000 0.208 141 L C 1.854 178.748 176.870 0.040 0.000 1.085 141 L CA 1.414 56.273 54.840 0.032 0.000 0.755 141 L CB -0.191 41.897 42.059 0.049 0.000 0.904 141 L HN 0.101 nan 8.230 nan 0.000 0.435 142 I N -0.468 120.126 120.570 0.040 0.000 2.252 142 I HA -0.251 3.918 4.170 -0.002 0.000 0.245 142 I C 2.428 178.551 176.117 0.010 0.000 1.102 142 I CA 1.224 62.549 61.300 0.041 0.000 1.385 142 I CB -0.353 37.673 38.000 0.043 0.000 1.064 142 I HN 0.222 nan 8.210 nan 0.000 0.414 143 K N 1.739 122.135 120.400 -0.006 0.000 2.097 143 K HA -0.215 4.103 4.320 -0.002 0.000 0.206 143 K C 2.025 178.582 176.600 -0.073 0.000 1.049 143 K CA 1.651 57.922 56.287 -0.028 0.000 0.933 143 K CB -0.231 32.255 32.500 -0.024 0.000 0.717 143 K HN 0.100 nan 8.250 nan 0.000 0.442 144 K N -0.263 120.080 120.400 -0.095 0.000 2.026 144 K HA -0.099 4.219 4.320 -0.002 0.000 0.208 144 K C 2.126 178.497 176.600 -0.381 0.000 1.048 144 K CA 1.824 57.976 56.287 -0.224 0.000 0.929 144 K CB -0.125 32.289 32.500 -0.143 0.000 0.713 144 K HN 0.168 nan 8.250 nan 0.000 0.439 145 M N -0.301 119.212 119.600 -0.146 0.000 2.117 145 M HA -0.087 4.392 4.480 -0.002 0.000 0.262 145 M C 2.168 178.455 176.300 -0.022 0.000 1.065 145 M CA 1.776 57.052 55.300 -0.039 0.000 1.114 145 M CB -0.308 32.371 32.600 0.131 0.000 1.361 145 M HN 0.350 nan 8.290 nan 0.000 0.408 146 G N -0.114 108.673 108.800 -0.021 0.000 2.450 146 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.220 146 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.220 146 G C 1.067 175.962 174.900 -0.009 0.000 1.130 146 G CA 1.144 46.244 45.100 -0.000 0.000 0.760 146 G HN 0.355 nan 8.290 nan 0.000 0.557 147 D N -0.087 120.276 120.400 -0.062 0.000 2.149 147 D HA -0.040 4.598 4.640 -0.002 0.000 0.201 147 D C 2.174 178.508 176.300 0.058 0.000 0.972 147 D CA 0.717 54.697 54.000 -0.033 0.000 0.835 147 D CB -0.251 40.499 40.800 -0.084 0.000 0.966 147 D HN 0.261 nan 8.370 nan 0.000 0.476 148 H N 0.409 119.457 119.070 -0.037 0.000 2.389 148 H HA 0.061 4.616 4.556 -0.002 0.000 0.299 148 H C 2.379 177.700 175.328 -0.013 0.000 1.081 148 H CA 0.388 56.395 56.048 -0.068 0.000 1.345 148 H CB -0.500 29.175 29.762 -0.145 0.000 1.393 148 H HN 0.136 nan 8.280 nan 0.000 0.520 149 L N -0.082 121.227 121.223 0.144 0.000 2.017 149 L HA -0.174 4.164 4.340 -0.002 0.000 0.208 149 L C 2.379 179.315 176.870 0.109 0.000 1.073 149 L CA 1.688 56.599 54.840 0.118 0.000 0.745 149 L CB -0.612 41.501 42.059 0.091 0.000 0.894 149 L HN 0.247 nan 8.230 nan 0.000 0.432 150 T N -0.605 113.996 114.554 0.080 0.000 2.759 150 T HA -0.166 4.183 4.350 -0.002 0.000 0.269 150 T C 1.694 176.460 174.700 0.110 0.000 1.042 150 T CA 1.322 63.469 62.100 0.079 0.000 1.140 150 T CB -0.229 68.666 68.868 0.046 0.000 0.864 150 T HN 0.336 nan 8.240 nan 0.000 0.455 151 N N 0.820 119.574 118.700 0.090 0.000 2.207 151 N HA 0.113 4.852 4.740 -0.002 0.000 0.182 151 N C 1.943 177.487 175.510 0.056 0.000 1.020 151 N CA 0.719 53.806 53.050 0.062 0.000 0.858 151 N CB -0.220 38.290 38.487 0.039 0.000 0.991 151 N HN 0.320 nan 8.380 nan 0.000 0.427 152 L N 0.671 121.933 121.223 0.066 0.000 2.083 152 L HA -0.179 4.160 4.340 -0.002 0.000 0.209 152 L C 2.519 179.445 176.870 0.093 0.000 1.083 152 L CA 1.073 55.949 54.840 0.060 0.000 0.752 152 L CB -0.569 41.533 42.059 0.072 0.000 0.899 152 L HN 0.365 nan 8.230 nan 0.000 0.433 153 H N 0.544 119.634 119.070 0.034 0.000 2.428 153 H HA -0.149 4.406 4.556 -0.002 0.000 0.296 153 H C 2.356 177.698 175.328 0.024 0.000 1.062 153 H CA 1.300 57.369 56.048 0.034 0.000 1.350 153 H CB 0.262 30.046 29.762 0.036 0.000 1.403 153 H HN 0.251 nan 8.280 nan 0.000 0.533 154 R N 0.859 121.389 120.500 0.051 0.000 2.148 154 R HA -0.010 4.328 4.340 -0.002 0.000 0.223 154 R C 1.296 177.570 176.300 -0.043 0.000 1.088 154 R CA 0.406 56.504 56.100 -0.003 0.000 0.985 154 R CB -0.086 30.238 30.300 0.041 0.000 0.880 154 R HN 0.293 nan 8.270 nan 0.000 0.451 155 L N 0.920 122.124 121.223 -0.032 0.000 2.873 155 L HA 0.143 4.482 4.340 -0.002 0.000 0.252 155 L C 1.417 178.259 176.870 -0.047 0.000 1.266 155 L CA -0.084 54.737 54.840 -0.032 0.000 1.111 155 L CB 0.095 42.143 42.059 -0.019 0.000 1.440 155 L HN 0.349 nan 8.230 nan 0.000 0.427 156 G N -0.346 108.404 108.800 -0.083 0.000 2.664 156 G HA2 0.279 4.238 3.960 -0.002 0.000 0.216 156 G HA3 0.279 4.238 3.960 -0.002 0.000 0.216 156 G C 0.603 175.468 174.900 -0.058 0.000 1.243 156 G CA 0.601 45.649 45.100 -0.087 0.000 0.859 156 G HN 0.428 nan 8.290 nan 0.000 0.574 157 G N 0.000 108.763 108.800 -0.062 0.000 5.446 157 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 157 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 157 G CA 0.000 45.077 45.100 -0.038 0.000 0.502 157 G HN 0.000 nan 8.290 nan 0.000 0.925