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 1sir_1_A DATA FIRST_RESID 3 DATA SEQUENCE EFDWQDPLVL EEQLTTDEIL IRDTFRTYCQ ERLMPRILLA NRNEVFHREI DATA SEQUENCE ISEMGELGVL GPTIKGYGCA GVSSVAYGLL ARELERVDSG YRSAMSVQSS DATA SEQUENCE LVMHPIYAYG SEEQRQKYLP QLAKGELLGC FGLTEPNSGS DPSSMETRAH DATA SEQUENCE YNSSNKSYTL NGTKTWITNS PMADLFVVWA RCEDGCIRGF LLEKGMRGLS DATA SEQUENCE APRIQGKFSL RASATGMIIM DGVEVPEENV LPGASSLGGP FGCLNNARYG DATA SEQUENCE IAWGVLGASE FCLHTARQYA LDRMQFGVPL ARNQLIQKKL ADMLTEITLG DATA SEQUENCE LHACLQLGRL KDQDKAAPEM VSLLKRNNCG KALDIARQAR DMLGGNGISD DATA SEQUENCE EYHVIRHAMN LEAVNTYEGT HDIHALILGR AITGIQAFTA 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.689 176.600 0.148 0.000 1.382 3 E CA 0.000 56.461 56.400 0.101 0.000 0.976 3 E CB 0.000 29.747 29.700 0.078 0.000 0.812 4 F N 2.776 122.747 119.950 0.035 0.000 2.408 4 F HA 0.492 5.020 4.527 0.002 0.000 0.344 4 F C -0.607 175.229 175.800 0.060 0.000 1.112 4 F CA -0.659 57.368 58.000 0.045 0.000 1.096 4 F CB 1.319 40.351 39.000 0.053 0.000 1.129 4 F HN -0.093 nan 8.300 nan 0.000 0.486 5 D N 7.364 127.363 120.400 -0.668 0.000 2.440 5 D HA 0.087 4.728 4.640 0.002 0.000 0.239 5 D C 0.772 176.587 176.300 -0.807 0.000 1.084 5 D CA -0.702 52.971 54.000 -0.546 0.000 0.843 5 D CB 0.514 41.102 40.800 -0.354 0.000 1.097 5 D HN 0.704 nan 8.370 nan 0.000 0.531 6 W N 3.632 124.591 121.300 -0.569 0.000 2.468 6 W HA -0.087 4.575 4.660 0.003 0.000 0.262 6 W C 0.423 176.811 176.519 -0.219 0.000 1.241 6 W CA 0.208 57.332 57.345 -0.369 0.000 1.232 6 W CB -0.535 28.875 29.460 -0.083 0.000 1.124 6 W HN 0.437 nan 8.180 nan 0.000 0.597 7 Q N 0.440 119.695 119.800 -0.909 0.000 2.472 7 Q HA -0.068 4.273 4.340 0.002 0.000 0.208 7 Q C -0.223 175.590 176.000 -0.311 0.000 0.958 7 Q CA 0.944 56.301 55.803 -0.743 0.000 0.932 7 Q CB 0.016 28.248 28.738 -0.844 0.000 1.007 7 Q HN 0.097 nan 8.270 nan 0.000 0.508 8 D N -1.328 118.904 120.400 -0.281 0.000 3.250 8 D HA 0.147 4.788 4.640 0.002 0.000 0.252 8 D C -2.290 173.923 176.300 -0.145 0.000 1.342 8 D CA -1.509 52.407 54.000 -0.140 0.000 0.807 8 D CB 0.795 41.526 40.800 -0.114 0.000 1.449 8 D HN -0.223 nan 8.370 nan 0.000 0.610 9 P HA -0.164 nan 4.420 nan 0.000 0.216 9 P C 0.855 178.190 177.300 0.059 0.000 1.167 9 P CA 0.886 63.946 63.100 -0.065 0.000 0.914 9 P CB 0.317 32.120 31.700 0.173 0.000 0.793 10 L N -1.637 119.650 121.223 0.106 0.000 2.783 10 L HA 0.102 4.443 4.340 0.002 0.000 0.236 10 L C -0.048 176.883 176.870 0.101 0.000 1.225 10 L CA -0.177 54.685 54.840 0.036 0.000 1.026 10 L CB -1.020 40.882 42.059 -0.261 0.000 1.314 10 L HN -0.247 nan 8.230 nan 0.000 0.489 11 V N 0.301 120.270 119.914 0.092 0.000 5.957 11 V HA -0.271 3.850 4.120 0.002 0.000 0.225 11 V C 1.687 177.873 176.094 0.154 0.000 0.661 11 V CA 0.776 63.123 62.300 0.078 0.000 0.571 11 V CB -1.626 30.226 31.823 0.048 0.000 0.361 11 V HN 0.453 nan 8.190 nan 0.000 0.495 12 L N 1.670 122.983 121.223 0.151 0.000 2.056 12 L HA -0.041 4.300 4.340 0.002 0.000 0.207 12 L C 2.204 179.116 176.870 0.069 0.000 1.078 12 L CA 2.667 57.565 54.840 0.095 0.000 0.749 12 L CB -0.327 41.692 42.059 -0.067 0.000 0.901 12 L HN 0.668 nan 8.230 nan 0.000 0.433 13 E N 0.646 120.870 120.200 0.041 0.000 2.095 13 E HA -0.311 4.041 4.350 0.002 0.000 0.212 13 E C 1.844 178.466 176.600 0.037 0.000 1.044 13 E CA 2.255 58.672 56.400 0.028 0.000 0.857 13 E CB -0.368 29.335 29.700 0.007 0.000 0.764 13 E HN 0.658 nan 8.360 nan 0.000 0.462 14 E N -0.619 119.606 120.200 0.041 0.000 2.520 14 E HA -0.125 4.227 4.350 0.002 0.000 0.201 14 E C 0.895 177.526 176.600 0.053 0.000 1.122 14 E CA 0.124 56.548 56.400 0.041 0.000 0.896 14 E CB 0.102 29.824 29.700 0.037 0.000 0.891 14 E HN 0.304 nan 8.360 nan 0.000 0.533 15 Q N -0.503 119.337 119.800 0.066 0.000 2.217 15 Q HA 0.201 4.542 4.340 0.002 0.000 0.217 15 Q C 0.291 176.332 176.000 0.067 0.000 0.844 15 Q CA 0.169 56.018 55.803 0.077 0.000 0.957 15 Q CB 1.000 29.804 28.738 0.110 0.000 1.127 15 Q HN 0.269 nan 8.270 nan 0.000 0.503 16 L N 1.728 122.983 121.223 0.052 0.000 2.322 16 L HA 0.378 4.719 4.340 0.002 0.000 0.279 16 L C 0.773 177.658 176.870 0.025 0.000 1.036 16 L CA -0.708 54.155 54.840 0.039 0.000 0.807 16 L CB 1.387 43.464 42.059 0.030 0.000 1.226 16 L HN -0.050 nan 8.230 nan 0.000 0.433 17 T N -2.754 111.810 114.554 0.018 0.000 2.828 17 T HA 0.073 4.424 4.350 0.002 0.000 0.290 17 T C 1.357 176.060 174.700 0.006 0.000 1.019 17 T CA -0.049 62.058 62.100 0.012 0.000 1.031 17 T CB 1.101 69.974 68.868 0.007 0.000 1.001 17 T HN 0.806 nan 8.240 nan 0.000 0.531 18 T N -0.562 113.994 114.554 0.004 0.000 2.759 18 T HA -0.166 4.185 4.350 0.002 0.000 0.269 18 T C 1.332 176.030 174.700 -0.003 0.000 1.042 18 T CA 1.507 63.608 62.100 0.002 0.000 1.140 18 T CB -0.605 68.264 68.868 0.002 0.000 0.864 18 T HN 0.693 nan 8.240 nan 0.000 0.455 19 D N 1.664 122.061 120.400 -0.007 0.000 2.078 19 D HA -0.095 4.546 4.640 0.002 0.000 0.193 19 D C 2.247 178.536 176.300 -0.018 0.000 0.990 19 D CA 1.391 55.383 54.000 -0.013 0.000 0.827 19 D CB -0.296 40.493 40.800 -0.018 0.000 0.975 19 D HN 0.580 nan 8.370 nan 0.000 0.451 20 E N 0.679 120.867 120.200 -0.019 0.000 2.065 20 E HA -0.188 4.163 4.350 0.002 0.000 0.201 20 E C 2.410 178.999 176.600 -0.019 0.000 1.016 20 E CA 0.815 57.197 56.400 -0.029 0.000 0.818 20 E CB -0.188 29.495 29.700 -0.028 0.000 0.749 20 E HN 0.314 nan 8.360 nan 0.000 0.453 21 I N 0.561 121.127 120.570 -0.007 0.000 2.286 21 I HA -0.261 3.910 4.170 0.002 0.000 0.248 21 I C 2.512 178.633 176.117 0.007 0.000 1.115 21 I CA 0.569 61.871 61.300 0.002 0.000 1.392 21 I CB -0.168 37.835 38.000 0.005 0.000 1.065 21 I HN 0.133 nan 8.210 nan 0.000 0.418 22 L N 0.971 122.196 121.223 0.003 0.000 2.017 22 L HA -0.185 4.156 4.340 0.002 0.000 0.208 22 L C 2.371 179.250 176.870 0.015 0.000 1.073 22 L CA 1.848 56.692 54.840 0.008 0.000 0.745 22 L CB -0.334 41.725 42.059 0.000 0.000 0.894 22 L HN 0.088 nan 8.230 nan 0.000 0.432 23 I N -0.665 119.905 120.570 0.001 0.000 2.163 23 I HA -0.335 3.837 4.170 0.002 0.000 0.243 23 I C 2.780 178.925 176.117 0.047 0.000 1.085 23 I CA 1.621 62.920 61.300 -0.003 0.000 1.347 23 I CB -0.470 37.503 38.000 -0.045 0.000 1.044 23 I HN 0.343 nan 8.210 nan 0.000 0.408 24 R N 1.081 121.605 120.500 0.041 0.000 2.082 24 R HA -0.219 4.122 4.340 0.002 0.000 0.234 24 R C 1.929 178.294 176.300 0.108 0.000 1.136 24 R CA 2.375 58.524 56.100 0.082 0.000 0.935 24 R CB -0.326 29.996 30.300 0.037 0.000 0.842 24 R HN 0.277 nan 8.270 nan 0.000 0.430 25 D N -0.283 120.156 120.400 0.065 0.000 2.149 25 D HA -0.130 4.512 4.640 0.002 0.000 0.198 25 D C 1.816 178.166 176.300 0.083 0.000 0.990 25 D CA 1.841 55.875 54.000 0.057 0.000 0.839 25 D CB -0.459 40.360 40.800 0.033 0.000 0.948 25 D HN 0.334 nan 8.370 nan 0.000 0.460 26 T N 0.134 114.747 114.554 0.099 0.000 2.674 26 T HA -0.130 4.221 4.350 0.002 0.000 0.265 26 T C 1.844 176.675 174.700 0.219 0.000 1.039 26 T CA 0.657 62.829 62.100 0.121 0.000 1.150 26 T CB -0.574 68.347 68.868 0.089 0.000 0.864 26 T HN 0.198 nan 8.240 nan 0.000 0.427 27 F N 1.678 121.655 119.950 0.044 0.000 2.102 27 F HA -0.100 4.428 4.527 0.002 0.000 0.298 27 F C 2.827 178.699 175.800 0.120 0.000 1.105 27 F CA 1.064 59.118 58.000 0.089 0.000 1.239 27 F CB -0.017 39.019 39.000 0.059 0.000 0.991 27 F HN -0.060 nan 8.300 nan 0.000 0.474 28 R N -0.075 120.487 120.500 0.104 0.000 2.133 28 R HA -0.196 4.145 4.340 0.002 0.000 0.247 28 R C 1.865 178.138 176.300 -0.046 0.000 1.151 28 R CA 2.175 58.260 56.100 -0.025 0.000 0.971 28 R CB -0.639 29.668 30.300 0.012 0.000 0.866 28 R HN 0.228 nan 8.270 nan 0.000 0.447 29 T N -0.091 114.476 114.554 0.022 0.000 2.746 29 T HA -0.209 4.143 4.350 0.002 0.000 0.267 29 T C 1.345 176.043 174.700 -0.002 0.000 1.039 29 T CA 1.617 63.727 62.100 0.016 0.000 1.142 29 T CB -0.469 68.431 68.868 0.053 0.000 0.866 29 T HN 0.476 nan 8.240 nan 0.000 0.444 30 Y N 1.093 121.347 120.300 -0.077 0.000 2.145 30 Y HA -0.218 4.333 4.550 0.002 0.000 0.286 30 Y C 2.583 178.370 175.900 -0.188 0.000 1.145 30 Y CA 0.989 59.029 58.100 -0.101 0.000 1.148 30 Y CB -0.767 37.669 38.460 -0.040 0.000 0.981 30 Y HN 0.188 nan 8.280 nan 0.000 0.507 31 C N 0.844 119.855 119.300 -0.483 0.000 2.413 31 C HA -0.203 4.259 4.460 0.002 0.000 0.276 31 C C 2.584 177.365 174.990 -0.348 0.000 1.248 31 C CA 1.287 59.994 59.018 -0.519 0.000 1.742 31 C CB -0.995 26.489 27.740 -0.426 0.000 2.017 31 C HN 0.637 nan 8.230 nan 0.000 0.481 32 Q N 0.313 119.972 119.800 -0.234 0.000 2.187 32 Q HA -0.043 4.299 4.340 0.002 0.000 0.199 32 Q C 1.863 177.773 176.000 -0.151 0.000 0.957 32 Q CA 1.129 56.841 55.803 -0.152 0.000 0.857 32 Q CB -0.298 28.387 28.738 -0.089 0.000 0.929 32 Q HN 0.729 nan 8.270 nan 0.000 0.453 33 E N -0.388 119.706 120.200 -0.177 0.000 2.216 33 E HA 0.010 4.362 4.350 0.002 0.000 0.192 33 E C 1.767 178.250 176.600 -0.195 0.000 0.973 33 E CA 0.200 56.514 56.400 -0.142 0.000 0.851 33 E CB 0.477 30.124 29.700 -0.089 0.000 0.804 33 E HN 0.055 nan 8.360 nan 0.000 0.477 34 R N -0.211 120.076 120.500 -0.355 0.000 2.191 34 R HA 0.199 4.541 4.340 0.002 0.000 0.196 34 R C 2.228 178.285 176.300 -0.404 0.000 0.991 34 R CA 0.290 56.149 56.100 -0.402 0.000 1.075 34 R CB -0.213 29.741 30.300 -0.576 0.000 1.040 34 R HN 0.150 nan 8.270 nan 0.000 0.526 35 L N 0.057 120.994 121.223 -0.477 0.000 2.130 35 L HA 0.060 4.401 4.340 0.002 0.000 0.200 35 L C 2.404 179.220 176.870 -0.091 0.000 1.075 35 L CA 0.589 55.262 54.840 -0.278 0.000 0.768 35 L CB -0.370 41.524 42.059 -0.274 0.000 0.933 35 L HN 0.023 nan 8.230 nan 0.000 0.451 36 M N 0.530 120.053 119.600 -0.127 0.000 2.106 36 M HA -0.132 4.350 4.480 0.002 0.000 0.259 36 M C -0.439 175.817 176.300 -0.073 0.000 1.068 36 M CA 2.109 57.345 55.300 -0.105 0.000 1.100 36 M CB -1.771 30.759 32.600 -0.117 0.000 1.351 36 M HN 0.074 nan 8.290 nan 0.000 0.404 37 P HA -0.102 nan 4.420 nan 0.000 0.234 37 P C 0.471 177.748 177.300 -0.039 0.000 1.167 37 P CA 1.093 64.163 63.100 -0.049 0.000 0.763 37 P CB -0.366 31.297 31.700 -0.062 0.000 0.835 38 R N -1.796 118.674 120.500 -0.050 0.000 2.437 38 R HA 0.257 4.598 4.340 0.002 0.000 0.257 38 R C 1.715 178.042 176.300 0.044 0.000 0.927 38 R CA -0.324 55.746 56.100 -0.049 0.000 1.078 38 R CB -0.775 29.395 30.300 -0.217 0.000 1.161 38 R HN -0.028 nan 8.270 nan 0.000 0.529 39 I N 1.060 121.662 120.570 0.053 0.000 2.406 39 I HA -0.061 4.111 4.170 0.002 0.000 0.249 39 I C 1.754 177.893 176.117 0.036 0.000 1.122 39 I CA 0.638 61.953 61.300 0.025 0.000 1.431 39 I CB -0.007 37.942 38.000 -0.085 0.000 1.087 39 I HN 0.273 nan 8.210 nan 0.000 0.424 40 L N 0.378 121.651 121.223 0.082 0.000 1.971 40 L HA -0.213 4.128 4.340 0.002 0.000 0.215 40 L C 2.203 179.107 176.870 0.057 0.000 1.072 40 L CA 2.153 57.047 54.840 0.090 0.000 0.758 40 L CB -0.696 41.419 42.059 0.093 0.000 0.889 40 L HN 0.257 nan 8.230 nan 0.000 0.433 41 L N -1.112 120.150 121.223 0.065 0.000 2.240 41 L HA 0.001 4.343 4.340 0.002 0.000 0.211 41 L C 2.572 179.496 176.870 0.091 0.000 1.106 41 L CA 0.686 55.568 54.840 0.069 0.000 0.793 41 L CB -0.846 41.256 42.059 0.072 0.000 0.927 41 L HN 0.360 nan 8.230 nan 0.000 0.446 42 A N 0.649 123.545 122.820 0.126 0.000 1.930 42 A HA -0.227 4.094 4.320 0.002 0.000 0.217 42 A C 2.048 179.688 177.584 0.094 0.000 1.175 42 A CA 2.079 54.224 52.037 0.179 0.000 0.627 42 A CB -0.591 18.583 19.000 0.290 0.000 0.815 42 A HN 0.472 nan 8.150 nan 0.000 0.443 43 N N -0.544 118.177 118.700 0.035 0.000 2.207 43 N HA -0.119 4.622 4.740 0.002 0.000 0.182 43 N C 1.896 177.407 175.510 0.003 0.000 1.020 43 N CA 1.330 54.374 53.050 -0.010 0.000 0.858 43 N CB -0.282 38.177 38.487 -0.047 0.000 0.991 43 N HN 0.433 nan 8.380 nan 0.000 0.427 44 R N -0.144 120.369 120.500 0.022 0.000 2.105 44 R HA 0.010 4.352 4.340 0.002 0.000 0.239 44 R C 0.117 176.426 176.300 0.014 0.000 1.135 44 R CA 1.474 57.589 56.100 0.025 0.000 0.967 44 R CB -0.054 30.266 30.300 0.033 0.000 0.861 44 R HN 0.343 nan 8.270 nan 0.000 0.442 45 N N 0.875 119.588 118.700 0.022 0.000 2.234 45 N HA 0.020 4.761 4.740 0.002 0.000 0.227 45 N C -0.939 174.576 175.510 0.009 0.000 1.151 45 N CA 0.111 53.169 53.050 0.014 0.000 0.865 45 N CB 0.910 39.413 38.487 0.026 0.000 1.066 45 N HN 0.209 nan 8.380 nan 0.000 0.515 46 E N 0.038 120.241 120.200 0.004 0.000 2.269 46 E HA -0.158 4.194 4.350 0.002 0.000 0.223 46 E C -0.854 175.780 176.600 0.057 0.000 1.244 46 E CA 0.278 56.685 56.400 0.012 0.000 0.713 46 E CB -1.469 28.214 29.700 -0.027 0.000 1.178 46 E HN 0.047 nan 8.360 nan 0.000 0.370 47 V N 1.187 121.156 119.914 0.092 0.000 2.435 47 V HA 0.478 4.599 4.120 0.002 0.000 0.290 47 V C -0.180 176.054 176.094 0.233 0.000 1.030 47 V CA -0.462 61.894 62.300 0.093 0.000 0.881 47 V CB 1.205 33.040 31.823 0.021 0.000 0.983 47 V HN 0.311 nan 8.190 nan 0.000 0.445 48 F N 4.377 124.340 119.950 0.022 0.000 2.403 48 F HA 0.532 5.060 4.527 0.002 0.000 0.355 48 F C 0.154 175.975 175.800 0.034 0.000 1.119 48 F CA -0.782 57.287 58.000 0.115 0.000 1.007 48 F CB 0.729 39.790 39.000 0.101 0.000 1.194 48 F HN 0.598 nan 8.300 nan 0.000 0.443 49 H N 5.657 124.512 119.070 -0.358 0.000 3.015 49 H HA 0.178 4.736 4.556 0.002 0.000 0.268 49 H C 1.263 176.085 175.328 -0.843 0.000 1.113 49 H CA -0.137 55.642 56.048 -0.448 0.000 1.479 49 H CB 0.554 30.186 29.762 -0.216 0.000 1.493 49 H HN 0.513 nan 8.280 nan 0.000 0.486 50 R N 2.862 122.972 120.500 -0.651 0.000 2.159 50 R HA -0.166 4.175 4.340 0.002 0.000 0.237 50 R C 0.722 176.862 176.300 -0.266 0.000 1.131 50 R CA 1.247 57.032 56.100 -0.525 0.000 0.982 50 R CB 0.182 30.332 30.300 -0.249 0.000 0.868 50 R HN 0.685 nan 8.270 nan 0.000 0.453 51 E N 0.295 120.395 120.200 -0.167 0.000 2.118 51 E HA -0.165 4.186 4.350 0.002 0.000 0.195 51 E C 1.974 178.541 176.600 -0.056 0.000 0.992 51 E CA 1.344 57.701 56.400 -0.072 0.000 0.804 51 E CB -0.386 29.301 29.700 -0.023 0.000 0.741 51 E HN 0.388 nan 8.360 nan 0.000 0.458 52 I N 0.607 121.120 120.570 -0.095 0.000 2.300 52 I HA -0.290 3.881 4.170 0.002 0.000 0.252 52 I C 1.756 177.889 176.117 0.027 0.000 1.119 52 I CA 0.797 62.072 61.300 -0.041 0.000 1.384 52 I CB -0.363 37.558 38.000 -0.132 0.000 1.062 52 I HN 0.165 nan 8.210 nan 0.000 0.426 53 I N 0.002 120.582 120.570 0.016 0.000 2.406 53 I HA -0.153 4.018 4.170 0.002 0.000 0.249 53 I C 2.618 178.742 176.117 0.012 0.000 1.122 53 I CA 1.275 62.606 61.300 0.051 0.000 1.431 53 I CB -1.092 36.955 38.000 0.078 0.000 1.087 53 I HN 0.150 nan 8.210 nan 0.000 0.424 54 S N 0.673 116.369 115.700 -0.006 0.000 2.355 54 S HA -0.155 4.316 4.470 0.002 0.000 0.222 54 S C 1.830 176.412 174.600 -0.029 0.000 1.031 54 S CA 1.104 59.295 58.200 -0.014 0.000 0.993 54 S CB -0.183 63.009 63.200 -0.014 0.000 0.859 54 S HN 0.471 nan 8.310 nan 0.000 0.453 55 E N 1.121 121.309 120.200 -0.021 0.000 2.038 55 E HA -0.137 4.214 4.350 0.002 0.000 0.195 55 E C 2.074 178.568 176.600 -0.177 0.000 1.000 55 E CA 1.274 57.641 56.400 -0.056 0.000 0.803 55 E CB -0.263 29.477 29.700 0.066 0.000 0.750 55 E HN 0.462 nan 8.360 nan 0.000 0.448 56 M N 0.203 119.726 119.600 -0.128 0.000 2.279 56 M HA -0.077 4.404 4.480 0.002 0.000 0.264 56 M C 2.363 178.593 176.300 -0.117 0.000 1.062 56 M CA 1.225 56.445 55.300 -0.134 0.000 1.099 56 M CB -0.280 32.332 32.600 0.020 0.000 1.394 56 M HN 0.211 nan 8.290 nan 0.000 0.426 57 G N 0.425 109.180 108.800 -0.075 0.000 2.418 57 G HA2 -0.189 3.772 3.960 0.002 0.000 0.217 57 G HA3 -0.189 3.772 3.960 0.002 0.000 0.217 57 G C 1.303 176.156 174.900 -0.078 0.000 1.158 57 G CA 0.681 45.744 45.100 -0.062 0.000 0.771 57 G HN 0.478 nan 8.290 nan 0.000 0.545 58 E N 0.044 120.192 120.200 -0.086 0.000 2.023 58 E HA -0.119 4.233 4.350 0.002 0.000 0.196 58 E C 2.415 178.954 176.600 -0.102 0.000 1.003 58 E CA 0.890 57.241 56.400 -0.081 0.000 0.809 58 E CB -0.277 29.378 29.700 -0.076 0.000 0.755 58 E HN 0.256 nan 8.360 nan 0.000 0.449 59 L N -0.212 120.922 121.223 -0.149 0.000 2.351 59 L HA -0.087 4.255 4.340 0.002 0.000 0.220 59 L C 1.611 178.391 176.870 -0.151 0.000 1.127 59 L CA 1.631 56.379 54.840 -0.153 0.000 0.786 59 L CB -0.924 41.011 42.059 -0.206 0.000 0.914 59 L HN 0.402 nan 8.230 nan 0.000 0.443 60 G N -1.610 107.104 108.800 -0.143 0.000 2.182 60 G HA2 -0.240 3.721 3.960 0.002 0.000 0.248 60 G HA3 -0.240 3.721 3.960 0.002 0.000 0.248 60 G C 0.804 175.593 174.900 -0.185 0.000 1.042 60 G CA 0.289 45.307 45.100 -0.136 0.000 0.775 60 G HN 0.204 nan 8.290 nan 0.000 0.501 61 V N -0.448 119.323 119.914 -0.238 0.000 3.052 61 V HA 0.205 4.326 4.120 0.002 0.000 0.254 61 V C 1.535 177.498 176.094 -0.218 0.000 1.100 61 V CA 0.519 62.626 62.300 -0.322 0.000 1.112 61 V CB -0.094 31.398 31.823 -0.553 0.000 0.738 61 V HN 0.343 nan 8.190 nan 0.000 0.469 62 L N 1.695 122.827 121.223 -0.151 0.000 2.477 62 L HA 0.443 4.785 4.340 0.002 0.000 0.272 62 L C 1.348 178.126 176.870 -0.153 0.000 1.157 62 L CA 1.026 55.797 54.840 -0.114 0.000 0.889 62 L CB -0.506 41.513 42.059 -0.066 0.000 1.158 62 L HN 0.390 nan 8.230 nan 0.000 0.473 63 G N 5.033 113.715 108.800 -0.197 0.000 2.372 63 G HA2 -0.211 3.750 3.960 0.002 0.000 0.297 63 G HA3 -0.211 3.750 3.960 0.002 0.000 0.297 63 G C -1.222 173.510 174.900 -0.279 0.000 1.005 63 G CA 0.118 45.062 45.100 -0.260 0.000 1.173 63 G HN 0.629 nan 8.290 nan 0.000 0.511 64 P HA -0.110 nan 4.420 nan 0.000 0.223 64 P C 1.750 178.908 177.300 -0.236 0.000 1.151 64 P CA 1.827 64.775 63.100 -0.254 0.000 0.787 64 P CB -0.057 31.500 31.700 -0.238 0.000 0.788 65 T N -3.384 110.990 114.554 -0.299 0.000 3.081 65 T HA 0.142 4.493 4.350 0.002 0.000 0.255 65 T C 1.104 175.657 174.700 -0.244 0.000 1.113 65 T CA -0.155 61.808 62.100 -0.228 0.000 1.082 65 T CB -0.665 68.072 68.868 -0.218 0.000 0.939 65 T HN -0.023 nan 8.240 nan 0.000 0.506 66 I N 1.938 122.307 120.570 -0.334 0.000 2.648 66 I HA 0.197 4.368 4.170 0.002 0.000 0.284 66 I C -0.015 175.962 176.117 -0.234 0.000 1.153 66 I CA -0.428 60.580 61.300 -0.488 0.000 1.426 66 I CB 0.656 38.294 38.000 -0.602 0.000 1.381 66 I HN -0.078 nan 8.210 nan 0.000 0.571 67 K N 4.872 125.196 120.400 -0.126 0.000 2.268 67 K HA 0.614 4.935 4.320 0.002 0.000 0.276 67 K C 0.081 176.769 176.600 0.146 0.000 1.080 67 K CA 0.049 56.354 56.287 0.029 0.000 0.910 67 K CB 0.952 33.497 32.500 0.074 0.000 1.163 67 K HN 0.863 nan 8.250 nan 0.000 0.465 68 G N 1.358 110.208 108.800 0.082 0.000 2.483 68 G HA2 -0.179 3.782 3.960 0.002 0.000 0.521 68 G HA3 -0.179 3.782 3.960 0.002 0.000 0.521 68 G C -0.804 174.193 174.900 0.163 0.000 1.278 68 G CA -0.516 44.608 45.100 0.041 0.000 0.965 68 G HN 0.492 nan 8.290 nan 0.000 0.504 69 Y N -1.073 119.233 120.300 0.010 0.000 3.978 69 Y HA -0.076 4.476 4.550 0.002 0.000 0.219 69 Y C 2.229 178.117 175.900 -0.019 0.000 1.153 69 Y CA 2.394 60.498 58.100 0.006 0.000 1.718 69 Y CB -1.586 36.895 38.460 0.034 0.000 1.541 69 Y HN 2.709 nan 8.280 nan 0.000 0.640 70 G N -2.229 106.601 108.800 0.049 0.000 2.136 70 G HA2 -0.276 3.685 3.960 0.002 0.000 0.242 70 G HA3 -0.276 3.685 3.960 0.002 0.000 0.242 70 G C -0.005 174.893 174.900 -0.004 0.000 0.989 70 G CA -0.273 44.836 45.100 0.015 0.000 0.682 70 G HN 0.608 nan 8.290 nan 0.000 0.522 71 C N 0.060 119.358 119.300 -0.004 0.000 2.366 71 C HA 0.755 5.217 4.460 0.002 0.000 0.345 71 C C 2.190 177.139 174.990 -0.068 0.000 1.209 71 C CA 0.215 59.201 59.018 -0.054 0.000 2.050 71 C CB 1.165 28.855 27.740 -0.083 0.000 2.359 71 C HN 0.939 nan 8.230 nan 0.000 0.527 72 A N 1.749 124.513 122.820 -0.093 0.000 2.024 72 A HA 0.238 4.559 4.320 0.002 0.000 0.220 72 A C 1.768 179.303 177.584 -0.083 0.000 1.164 72 A CA 1.598 53.581 52.037 -0.090 0.000 0.643 72 A CB -1.138 17.796 19.000 -0.111 0.000 0.806 72 A HN 2.272 nan 8.150 nan 0.000 0.451 73 G N -0.621 108.119 108.800 -0.099 0.000 2.350 73 G HA2 -0.065 3.896 3.960 0.002 0.000 0.298 73 G HA3 -0.065 3.896 3.960 0.002 0.000 0.298 73 G C 0.332 175.187 174.900 -0.075 0.000 1.037 73 G CA 0.739 45.787 45.100 -0.087 0.000 1.074 73 G HN 1.693 nan 8.290 nan 0.000 0.511 74 V N -2.325 117.535 119.914 -0.090 0.000 3.503 74 V HA 0.939 5.061 4.120 0.002 0.000 0.294 74 V C 1.076 177.135 176.094 -0.058 0.000 1.102 74 V CA 0.014 62.272 62.300 -0.071 0.000 0.979 74 V CB 1.257 33.033 31.823 -0.080 0.000 1.240 74 V HN 1.448 nan 8.190 nan 0.000 0.444 75 S N -0.502 115.174 115.700 -0.040 0.000 2.617 75 S HA 0.271 4.742 4.470 0.002 0.000 0.269 75 S C 1.035 175.637 174.600 0.002 0.000 1.292 75 S CA 0.209 58.395 58.200 -0.022 0.000 1.010 75 S CB 1.016 64.207 63.200 -0.014 0.000 0.944 75 S HN 0.856 nan 8.310 nan 0.000 0.536 76 S N 0.872 116.579 115.700 0.013 0.000 2.400 76 S HA -0.102 4.369 4.470 0.002 0.000 0.232 76 S C 1.847 176.528 174.600 0.135 0.000 1.025 76 S CA 1.174 59.414 58.200 0.067 0.000 0.993 76 S CB -0.610 62.512 63.200 -0.131 0.000 0.808 76 S HN 0.578 nan 8.310 nan 0.000 0.478 77 V N 1.915 121.851 119.914 0.036 0.000 2.295 77 V HA -0.191 3.931 4.120 0.002 0.000 0.246 77 V C 2.666 178.556 176.094 -0.340 0.000 1.049 77 V CA 1.681 63.905 62.300 -0.127 0.000 1.024 77 V CB -1.218 30.599 31.823 -0.010 0.000 0.648 77 V HN 0.546 nan 8.190 nan 0.000 0.447 78 A N -1.058 121.666 122.820 -0.159 0.000 1.902 78 A HA -0.289 4.032 4.320 0.002 0.000 0.217 78 A C 2.212 179.712 177.584 -0.141 0.000 1.181 78 A CA 2.124 54.070 52.037 -0.152 0.000 0.623 78 A CB -0.866 18.083 19.000 -0.084 0.000 0.818 78 A HN 0.706 nan 8.150 nan 0.000 0.443 79 Y N 0.392 120.560 120.300 -0.220 0.000 2.165 79 Y HA -0.152 4.400 4.550 0.002 0.000 0.286 79 Y C 2.404 178.128 175.900 -0.293 0.000 1.155 79 Y CA 1.057 59.049 58.100 -0.181 0.000 1.164 79 Y CB -0.366 38.060 38.460 -0.058 0.000 0.978 79 Y HN 0.318 nan 8.280 nan 0.000 0.513 80 G N 0.662 109.039 108.800 -0.705 0.000 2.402 80 G HA2 -0.243 3.719 3.960 0.002 0.000 0.216 80 G HA3 -0.243 3.719 3.960 0.002 0.000 0.216 80 G C 1.553 175.892 174.900 -0.936 0.000 1.162 80 G CA 1.048 45.281 45.100 -1.445 0.000 0.777 80 G HN 0.432 nan 8.290 nan 0.000 0.539 81 L N -0.045 120.690 121.223 -0.812 0.000 2.127 81 L HA -0.030 4.311 4.340 0.002 0.000 0.211 81 L C 2.859 179.681 176.870 -0.080 0.000 1.089 81 L CA 0.467 55.102 54.840 -0.343 0.000 0.757 81 L CB -0.310 41.600 42.059 -0.248 0.000 0.899 81 L HN 0.209 nan 8.230 nan 0.000 0.434 82 L N -0.697 120.484 121.223 -0.071 0.000 2.044 82 L HA -0.136 4.206 4.340 0.002 0.000 0.205 82 L C 2.885 179.894 176.870 0.232 0.000 1.075 82 L CA 1.077 55.992 54.840 0.125 0.000 0.747 82 L CB -0.707 41.319 42.059 -0.056 0.000 0.903 82 L HN 0.208 nan 8.230 nan 0.000 0.435 83 A N 0.060 122.912 122.820 0.053 0.000 1.933 83 A HA -0.250 4.072 4.320 0.002 0.000 0.218 83 A C 2.427 180.077 177.584 0.109 0.000 1.175 83 A CA 1.771 53.849 52.037 0.068 0.000 0.628 83 A CB -0.598 18.336 19.000 -0.111 0.000 0.814 83 A HN 0.350 nan 8.150 nan 0.000 0.444 84 R N -0.542 120.019 120.500 0.102 0.000 2.075 84 R HA -0.130 4.212 4.340 0.002 0.000 0.232 84 R C 1.758 178.128 176.300 0.117 0.000 1.126 84 R CA 1.523 57.705 56.100 0.136 0.000 0.963 84 R CB -0.141 30.273 30.300 0.191 0.000 0.858 84 R HN 0.438 nan 8.270 nan 0.000 0.435 85 E N 0.750 121.028 120.200 0.130 0.000 2.107 85 E HA -0.164 4.187 4.350 0.002 0.000 0.191 85 E C 2.031 178.642 176.600 0.018 0.000 0.982 85 E CA 0.656 57.100 56.400 0.072 0.000 0.809 85 E CB -0.164 29.593 29.700 0.095 0.000 0.756 85 E HN 0.396 nan 8.360 nan 0.000 0.459 86 L N 0.623 121.907 121.223 0.100 0.000 2.005 86 L HA -0.184 4.158 4.340 0.002 0.000 0.207 86 L C 2.509 179.438 176.870 0.099 0.000 1.072 86 L CA 1.395 56.295 54.840 0.100 0.000 0.744 86 L CB -0.142 42.072 42.059 0.259 0.000 0.895 86 L HN 0.098 nan 8.230 nan 0.000 0.433 87 E N -0.126 120.140 120.200 0.109 0.000 2.204 87 E HA -0.278 4.074 4.350 0.002 0.000 0.195 87 E C 2.212 178.865 176.600 0.088 0.000 0.990 87 E CA 0.766 57.219 56.400 0.088 0.000 0.821 87 E CB 0.012 29.770 29.700 0.096 0.000 0.750 87 E HN 0.190 nan 8.360 nan 0.000 0.477 88 R N -0.376 120.171 120.500 0.077 0.000 2.193 88 R HA -0.113 4.228 4.340 0.002 0.000 0.229 88 R C 1.567 177.866 176.300 -0.001 0.000 1.110 88 R CA 1.129 57.275 56.100 0.076 0.000 0.988 88 R CB 0.153 30.489 30.300 0.060 0.000 0.871 88 R HN 0.143 nan 8.270 nan 0.000 0.458 89 V N -0.552 119.338 119.914 -0.041 0.000 2.403 89 V HA 0.045 4.166 4.120 0.002 0.000 0.239 89 V C 0.675 176.623 176.094 -0.243 0.000 1.041 89 V CA 1.186 63.401 62.300 -0.142 0.000 1.051 89 V CB 0.082 31.876 31.823 -0.049 0.000 0.704 89 V HN 0.326 nan 8.190 nan 0.000 0.472 90 D N -1.898 118.387 120.400 -0.192 0.000 2.836 90 D HA 0.134 4.775 4.640 0.002 0.000 0.215 90 D C 0.275 176.460 176.300 -0.191 0.000 1.255 90 D CA 0.019 53.804 54.000 -0.360 0.000 0.822 90 D CB 2.217 42.655 40.800 -0.604 0.000 1.656 90 D HN -0.005 nan 8.370 nan 0.000 0.511 91 S N 1.336 116.925 115.700 -0.184 0.000 2.399 91 S HA -0.062 4.410 4.470 0.002 0.000 0.231 91 S C 1.815 176.405 174.600 -0.018 0.000 1.022 91 S CA 1.253 59.420 58.200 -0.055 0.000 0.983 91 S CB -0.016 63.145 63.200 -0.064 0.000 0.803 91 S HN 0.653 nan 8.310 nan 0.000 0.480 92 G N 0.454 109.187 108.800 -0.113 0.000 2.446 92 G HA2 -0.202 3.759 3.960 0.002 0.000 0.217 92 G HA3 -0.202 3.759 3.960 0.002 0.000 0.217 92 G C 1.139 176.094 174.900 0.091 0.000 1.168 92 G CA 0.649 45.711 45.100 -0.063 0.000 0.771 92 G HN 0.569 nan 8.290 nan 0.000 0.551 93 Y N 0.047 120.368 120.300 0.035 0.000 2.114 93 Y HA -0.118 4.434 4.550 0.002 0.000 0.284 93 Y C 3.163 179.126 175.900 0.105 0.000 1.143 93 Y CA 0.884 59.041 58.100 0.095 0.000 1.135 93 Y CB -0.136 38.379 38.460 0.091 0.000 0.980 93 Y HN 0.025 nan 8.280 nan 0.000 0.499 94 R N 0.722 121.380 120.500 0.263 0.000 2.127 94 R HA -0.161 4.180 4.340 0.002 0.000 0.238 94 R C 2.158 178.561 176.300 0.172 0.000 1.134 94 R CA 1.494 57.718 56.100 0.206 0.000 0.975 94 R CB -0.608 29.787 30.300 0.159 0.000 0.865 94 R HN 0.208 nan 8.270 nan 0.000 0.447 95 S N 0.120 115.913 115.700 0.155 0.000 2.368 95 S HA -0.108 4.363 4.470 0.002 0.000 0.225 95 S C 1.894 176.539 174.600 0.076 0.000 1.030 95 S CA 1.257 59.533 58.200 0.126 0.000 0.999 95 S CB -0.140 63.151 63.200 0.152 0.000 0.844 95 S HN 0.564 nan 8.310 nan 0.000 0.459 96 A N 1.199 124.067 122.820 0.080 0.000 1.898 96 A HA 0.004 4.326 4.320 0.002 0.000 0.216 96 A C 2.088 179.736 177.584 0.107 0.000 1.181 96 A CA 1.378 53.452 52.037 0.061 0.000 0.620 96 A CB -0.533 18.518 19.000 0.085 0.000 0.819 96 A HN 0.496 nan 8.150 nan 0.000 0.442 97 M N -0.451 119.239 119.600 0.150 0.000 2.374 97 M HA -0.061 4.420 4.480 0.002 0.000 0.264 97 M C 2.012 178.392 176.300 0.133 0.000 1.067 97 M CA 1.527 56.917 55.300 0.149 0.000 1.103 97 M CB -0.503 32.219 32.600 0.204 0.000 1.402 97 M HN 0.403 nan 8.290 nan 0.000 0.444 98 S N -0.268 115.506 115.700 0.124 0.000 2.395 98 S HA -0.050 4.422 4.470 0.002 0.000 0.225 98 S C 1.784 176.407 174.600 0.038 0.000 1.027 98 S CA 0.912 59.179 58.200 0.112 0.000 0.965 98 S CB -0.014 63.228 63.200 0.069 0.000 0.812 98 S HN 0.392 nan 8.310 nan 0.000 0.482 99 V N 1.517 121.438 119.914 0.011 0.000 2.270 99 V HA -0.158 3.963 4.120 0.002 0.000 0.245 99 V C 2.533 178.638 176.094 0.019 0.000 1.043 99 V CA 2.045 64.339 62.300 -0.010 0.000 1.014 99 V CB -0.848 30.980 31.823 0.008 0.000 0.645 99 V HN 0.405 nan 8.190 nan 0.000 0.447 100 Q N 0.597 120.416 119.800 0.032 0.000 2.077 100 Q HA -0.202 4.139 4.340 0.002 0.000 0.206 100 Q C 2.306 178.308 176.000 0.003 0.000 0.989 100 Q CA 2.731 58.548 55.803 0.025 0.000 0.853 100 Q CB -0.406 28.353 28.738 0.035 0.000 0.907 100 Q HN 0.650 nan 8.270 nan 0.000 0.418 101 S N -0.939 114.754 115.700 -0.012 0.000 2.336 101 S HA 0.001 4.472 4.470 0.002 0.000 0.216 101 S C 1.945 176.505 174.600 -0.065 0.000 1.032 101 S CA 1.115 59.267 58.200 -0.081 0.000 0.973 101 S CB -0.185 62.917 63.200 -0.162 0.000 0.888 101 S HN 0.317 nan 8.310 nan 0.000 0.455 102 S N 0.589 116.274 115.700 -0.025 0.000 2.517 102 S HA 0.354 4.826 4.470 0.002 0.000 0.214 102 S C 1.310 175.891 174.600 -0.032 0.000 0.991 102 S CA 0.098 58.278 58.200 -0.034 0.000 0.906 102 S CB 0.081 63.279 63.200 -0.003 0.000 0.789 102 S HN 0.275 nan 8.310 nan 0.000 0.513 103 L N -0.261 120.938 121.223 -0.041 0.000 2.672 103 L HA 0.277 4.618 4.340 0.002 0.000 0.236 103 L C 1.301 178.306 176.870 0.225 0.000 1.092 103 L CA 0.187 54.970 54.840 -0.095 0.000 0.887 103 L CB 0.310 42.146 42.059 -0.372 0.000 1.168 103 L HN 0.146 nan 8.230 nan 0.000 0.502 104 V N -1.174 118.832 119.914 0.154 0.000 3.001 104 V HA 0.034 4.156 4.120 0.002 0.000 0.228 104 V C 2.066 178.217 176.094 0.095 0.000 1.204 104 V CA 0.535 62.922 62.300 0.143 0.000 1.247 104 V CB 0.131 31.993 31.823 0.064 0.000 1.093 104 V HN 0.153 nan 8.190 nan 0.000 0.504 105 M N 0.078 119.708 119.600 0.049 0.000 2.117 105 M HA -0.179 4.302 4.480 0.002 0.000 0.262 105 M C 2.307 178.623 176.300 0.028 0.000 1.065 105 M CA 2.093 57.398 55.300 0.010 0.000 1.114 105 M CB -0.704 31.869 32.600 -0.045 0.000 1.361 105 M HN 0.492 nan 8.290 nan 0.000 0.408 106 H N 0.967 120.020 119.070 -0.029 0.000 2.293 106 H HA -0.088 4.470 4.556 0.002 0.000 0.300 106 H C -0.880 174.469 175.328 0.034 0.000 1.082 106 H CA 2.073 58.111 56.048 -0.017 0.000 1.308 106 H CB -1.143 28.601 29.762 -0.031 0.000 1.375 106 H HN 0.157 nan 8.280 nan 0.000 0.495 107 P HA -0.122 nan 4.420 nan 0.000 0.217 107 P C 1.987 179.322 177.300 0.059 0.000 1.150 107 P CA 1.199 64.418 63.100 0.199 0.000 0.832 107 P CB -0.118 31.933 31.700 0.584 0.000 0.787 108 I N -1.630 118.968 120.570 0.046 0.000 2.226 108 I HA -0.263 3.908 4.170 0.002 0.000 0.245 108 I C 2.801 178.877 176.117 -0.069 0.000 1.100 108 I CA 1.542 62.844 61.300 0.003 0.000 1.374 108 I CB -0.786 37.221 38.000 0.011 0.000 1.057 108 I HN -0.115 nan 8.210 nan 0.000 0.413 109 Y N 1.617 121.759 120.300 -0.264 0.000 2.145 109 Y HA -0.250 4.302 4.550 0.002 0.000 0.286 109 Y C 2.488 178.160 175.900 -0.380 0.000 1.145 109 Y CA 1.721 59.611 58.100 -0.350 0.000 1.148 109 Y CB -0.296 37.953 38.460 -0.352 0.000 0.981 109 Y HN 0.093 nan 8.280 nan 0.000 0.507 110 A N -1.423 121.078 122.820 -0.531 0.000 1.975 110 A HA -0.057 4.264 4.320 0.002 0.000 0.215 110 A C 1.363 178.557 177.584 -0.650 0.000 1.170 110 A CA 1.304 52.876 52.037 -0.776 0.000 0.656 110 A CB -0.898 17.401 19.000 -1.169 0.000 0.821 110 A HN 0.660 nan 8.150 nan 0.000 0.449 111 Y N -0.758 119.479 120.300 -0.106 0.000 2.531 111 Y HA 0.392 4.944 4.550 0.003 0.000 0.249 111 Y C 1.429 177.285 175.900 -0.074 0.000 1.168 111 Y CA -0.480 57.585 58.100 -0.057 0.000 1.226 111 Y CB 0.253 38.728 38.460 0.025 0.000 1.177 111 Y HN 0.304 nan 8.280 nan 0.000 0.527 112 G N 0.545 109.337 108.800 -0.012 0.000 2.511 112 G HA2 0.409 4.371 3.960 0.002 0.000 0.316 112 G HA3 0.409 4.371 3.960 0.002 0.000 0.316 112 G C -0.336 174.540 174.900 -0.040 0.000 1.210 112 G CA -0.567 44.521 45.100 -0.020 0.000 0.969 112 G HN 0.152 nan 8.290 nan 0.000 0.492 113 S N -1.108 114.582 115.700 -0.016 0.000 2.646 113 S HA 0.259 4.730 4.470 0.002 0.000 0.276 113 S C 1.043 175.637 174.600 -0.011 0.000 1.222 113 S CA -0.090 58.102 58.200 -0.012 0.000 1.014 113 S CB 1.973 65.176 63.200 0.005 0.000 0.991 113 S HN 0.628 nan 8.310 nan 0.000 0.533 114 E N 0.976 121.176 120.200 -0.000 0.000 2.097 114 E HA -0.239 4.112 4.350 0.002 0.000 0.196 114 E C 1.789 178.416 176.600 0.044 0.000 1.000 114 E CA 2.052 58.472 56.400 0.034 0.000 0.804 114 E CB -0.361 29.365 29.700 0.043 0.000 0.740 114 E HN 0.853 nan 8.360 nan 0.000 0.454 115 E N -0.197 120.017 120.200 0.022 0.000 2.070 115 E HA -0.305 4.046 4.350 0.002 0.000 0.197 115 E C 2.106 178.703 176.600 -0.005 0.000 1.004 115 E CA 1.675 58.080 56.400 0.008 0.000 0.805 115 E CB -0.086 29.617 29.700 0.005 0.000 0.744 115 E HN 0.456 nan 8.360 nan 0.000 0.451 116 Q N -0.081 119.733 119.800 0.024 0.000 2.050 116 Q HA -0.153 4.188 4.340 0.002 0.000 0.202 116 Q C 2.432 178.477 176.000 0.074 0.000 0.980 116 Q CA 1.267 57.119 55.803 0.083 0.000 0.840 116 Q CB -0.164 28.654 28.738 0.133 0.000 0.898 116 Q HN 0.201 nan 8.270 nan 0.000 0.424 117 R N 0.418 120.925 120.500 0.013 0.000 2.097 117 R HA -0.178 4.164 4.340 0.002 0.000 0.236 117 R C 2.410 178.738 176.300 0.047 0.000 1.135 117 R CA 1.486 57.538 56.100 -0.081 0.000 0.934 117 R CB -0.237 29.918 30.300 -0.241 0.000 0.846 117 R HN 0.315 nan 8.270 nan 0.000 0.431 118 Q N 0.519 120.406 119.800 0.145 0.000 2.112 118 Q HA -0.214 4.128 4.340 0.002 0.000 0.206 118 Q C 2.002 178.015 176.000 0.022 0.000 0.987 118 Q CA 1.476 57.372 55.803 0.155 0.000 0.858 118 Q CB -0.212 28.580 28.738 0.090 0.000 0.905 118 Q HN 0.319 nan 8.270 nan 0.000 0.420 119 K N -0.802 119.533 120.400 -0.108 0.000 2.155 119 K HA -0.135 4.187 4.320 0.002 0.000 0.203 119 K C 1.241 177.585 176.600 -0.426 0.000 1.052 119 K CA 1.043 57.129 56.287 -0.334 0.000 0.948 119 K CB 0.175 32.329 32.500 -0.576 0.000 0.728 119 K HN 0.106 nan 8.250 nan 0.000 0.448 120 Y N -0.173 120.142 120.300 0.024 0.000 2.594 120 Y HA 0.143 4.694 4.550 0.002 0.000 0.283 120 Y C 1.853 177.759 175.900 0.010 0.000 1.140 120 Y CA -0.176 57.932 58.100 0.013 0.000 1.261 120 Y CB -0.296 38.165 38.460 0.001 0.000 1.358 120 Y HN -0.168 nan 8.280 nan 0.000 0.513 121 L N 0.526 121.837 121.223 0.147 0.000 2.054 121 L HA -0.258 4.083 4.340 0.002 0.000 0.220 121 L C -0.640 176.289 176.870 0.099 0.000 1.081 121 L CA 2.045 56.926 54.840 0.069 0.000 0.780 121 L CB -1.725 40.297 42.059 -0.062 0.000 0.893 121 L HN 0.209 nan 8.230 nan 0.000 0.438 122 P HA -0.160 nan 4.420 nan 0.000 0.216 122 P C 1.527 178.865 177.300 0.063 0.000 1.153 122 P CA 1.189 64.344 63.100 0.093 0.000 0.848 122 P CB 0.007 31.758 31.700 0.085 0.000 0.787 123 Q N -0.722 119.124 119.800 0.076 0.000 2.084 123 Q HA -0.119 4.222 4.340 0.002 0.000 0.202 123 Q C 2.193 178.231 176.000 0.064 0.000 0.978 123 Q CA 1.211 57.058 55.803 0.073 0.000 0.844 123 Q CB -0.742 28.061 28.738 0.107 0.000 0.898 123 Q HN 0.295 nan 8.270 nan 0.000 0.426 124 L N 0.208 121.475 121.223 0.074 0.000 2.027 124 L HA -0.170 4.171 4.340 0.002 0.000 0.206 124 L C 2.590 179.470 176.870 0.015 0.000 1.074 124 L CA 0.982 55.847 54.840 0.042 0.000 0.745 124 L CB -0.695 41.386 42.059 0.037 0.000 0.898 124 L HN 0.201 nan 8.230 nan 0.000 0.433 125 A N -0.059 122.767 122.820 0.011 0.000 1.940 125 A HA -0.252 4.069 4.320 0.002 0.000 0.219 125 A C 2.300 179.873 177.584 -0.018 0.000 1.176 125 A CA 1.859 53.888 52.037 -0.015 0.000 0.631 125 A CB -0.409 18.587 19.000 -0.007 0.000 0.814 125 A HN 0.312 nan 8.150 nan 0.000 0.446 126 K N -1.810 118.589 120.400 -0.003 0.000 2.486 126 K HA 0.160 4.481 4.320 0.002 0.000 0.194 126 K C 0.923 177.518 176.600 -0.008 0.000 1.033 126 K CA 0.530 56.811 56.287 -0.009 0.000 1.004 126 K CB -0.143 32.357 32.500 -0.000 0.000 0.798 126 K HN 0.719 nan 8.250 nan 0.000 0.495 127 G N 1.697 110.498 108.800 0.002 0.000 2.160 127 G HA2 -0.261 3.700 3.960 0.002 0.000 0.244 127 G HA3 -0.261 3.700 3.960 0.002 0.000 0.244 127 G C 0.196 175.104 174.900 0.014 0.000 1.022 127 G CA 0.401 45.506 45.100 0.008 0.000 0.741 127 G HN 0.484 nan 8.290 nan 0.000 0.508 128 E N -0.960 119.252 120.200 0.022 0.000 2.447 128 E HA 0.274 4.626 4.350 0.002 0.000 0.195 128 E C 0.806 177.428 176.600 0.037 0.000 1.028 128 E CA 0.230 56.646 56.400 0.026 0.000 0.876 128 E CB 0.573 30.290 29.700 0.030 0.000 0.885 128 E HN 0.505 nan 8.360 nan 0.000 0.500 129 L N 2.377 123.624 121.223 0.040 0.000 2.372 129 L HA 0.311 4.653 4.340 0.002 0.000 0.273 129 L C -0.885 175.996 176.870 0.019 0.000 0.989 129 L CA -0.637 54.227 54.840 0.040 0.000 0.841 129 L CB 2.130 44.230 42.059 0.067 0.000 1.225 129 L HN 0.094 nan 8.230 nan 0.000 0.414 130 L N 3.516 124.745 121.223 0.009 0.000 2.281 130 L HA 0.621 4.963 4.340 0.002 0.000 0.285 130 L C 0.218 177.049 176.870 -0.066 0.000 1.074 130 L CA 0.353 55.199 54.840 0.008 0.000 0.817 130 L CB 1.117 43.204 42.059 0.046 0.000 1.168 130 L HN 0.676 nan 8.230 nan 0.000 0.434 131 G N 3.960 112.717 108.800 -0.071 0.000 2.735 131 G HA2 0.698 4.660 3.960 0.002 0.000 0.301 131 G HA3 0.698 4.660 3.960 0.002 0.000 0.301 131 G C -1.029 173.791 174.900 -0.134 0.000 1.279 131 G CA -0.281 44.729 45.100 -0.149 0.000 1.019 131 G HN 0.907 nan 8.290 nan 0.000 0.497 132 C N -2.545 116.662 119.300 -0.156 0.000 3.288 132 C HA 0.814 5.275 4.460 0.002 0.000 0.318 132 C C -1.212 173.853 174.990 0.126 0.000 1.356 132 C CA -1.412 57.587 59.018 -0.032 0.000 1.359 132 C CB 0.867 28.540 27.740 -0.112 0.000 1.688 132 C HN 0.704 nan 8.230 nan 0.000 0.467 133 F N 1.592 121.567 119.950 0.042 0.000 2.403 133 F HA 0.636 5.165 4.527 0.003 0.000 0.355 133 F C 0.521 176.425 175.800 0.174 0.000 1.119 133 F CA 0.039 58.122 58.000 0.138 0.000 1.007 133 F CB 1.155 40.243 39.000 0.146 0.000 1.194 133 F HN 1.067 nan 8.300 nan 0.000 0.443 134 G N 6.837 115.602 108.800 -0.058 0.000 2.607 134 G HA2 0.410 4.371 3.960 0.002 0.000 0.332 134 G HA3 0.410 4.371 3.960 0.002 0.000 0.332 134 G C -0.354 174.532 174.900 -0.023 0.000 1.046 134 G CA -0.226 44.881 45.100 0.011 0.000 1.099 134 G HN 0.719 nan 8.290 nan 0.000 0.451 135 L N 2.216 123.445 121.223 0.009 0.000 2.614 135 L HA 0.392 4.733 4.340 0.002 0.000 0.185 135 L C 1.465 178.379 176.870 0.074 0.000 1.098 135 L CA 0.889 55.736 54.840 0.013 0.000 0.852 135 L CB -0.134 41.908 42.059 -0.027 0.000 1.213 135 L HN 0.288 nan 8.230 nan 0.000 0.491 136 T N 1.858 116.492 114.554 0.133 0.000 2.937 136 T HA 0.204 4.555 4.350 0.002 0.000 0.316 136 T C -0.224 174.555 174.700 0.132 0.000 1.079 136 T CA 0.213 62.401 62.100 0.147 0.000 1.131 136 T CB 0.282 69.275 68.868 0.209 0.000 1.000 136 T HN 0.263 nan 8.240 nan 0.000 0.549 137 E N 2.350 122.622 120.200 0.120 0.000 2.392 137 E HA 0.244 4.596 4.350 0.002 0.000 0.269 137 E C -1.929 174.741 176.600 0.118 0.000 0.924 137 E CA -2.292 54.167 56.400 0.098 0.000 0.784 137 E CB 1.746 31.483 29.700 0.063 0.000 1.292 137 E HN 0.197 nan 8.360 nan 0.000 0.447 138 P HA -0.143 nan 4.420 nan 0.000 0.217 138 P C 0.285 177.645 177.300 0.101 0.000 1.151 138 P CA 1.394 64.558 63.100 0.106 0.000 0.849 138 P CB 0.193 31.932 31.700 0.065 0.000 0.787 139 N N -2.106 116.640 118.700 0.077 0.000 2.275 139 N HA 0.144 4.886 4.740 0.002 0.000 0.236 139 N C -0.717 174.830 175.510 0.063 0.000 1.154 139 N CA 0.123 53.213 53.050 0.066 0.000 0.866 139 N CB 0.376 38.893 38.487 0.050 0.000 1.093 139 N HN -0.150 nan 8.380 nan 0.000 0.515 140 S N -1.070 114.675 115.700 0.074 0.000 2.737 140 S HA 0.666 5.137 4.470 0.002 0.000 0.269 140 S C 0.242 174.892 174.600 0.084 0.000 1.150 140 S CA -0.482 57.758 58.200 0.066 0.000 1.077 140 S CB 0.317 63.548 63.200 0.051 0.000 1.075 140 S HN 0.270 nan 8.310 nan 0.000 0.476 141 G N 2.079 110.927 108.800 0.080 0.000 2.467 141 G HA2 0.158 4.120 3.960 0.002 0.000 0.178 141 G HA3 0.158 4.120 3.960 0.002 0.000 0.178 141 G C 1.060 176.007 174.900 0.077 0.000 1.461 141 G CA 0.284 45.437 45.100 0.089 0.000 0.675 141 G HN 0.601 nan 8.290 nan 0.000 0.659 142 S N 0.473 116.210 115.700 0.062 0.000 2.447 142 S HA 0.031 4.502 4.470 0.002 0.000 0.233 142 S C 0.398 175.019 174.600 0.035 0.000 1.006 142 S CA 0.990 59.218 58.200 0.048 0.000 0.957 142 S CB -0.009 63.223 63.200 0.053 0.000 0.773 142 S HN 0.433 nan 8.310 nan 0.000 0.507 143 D N 0.475 120.900 120.400 0.041 0.000 2.462 143 D HA 0.332 4.974 4.640 0.002 0.000 0.249 143 D C -2.256 174.066 176.300 0.036 0.000 1.117 143 D CA -2.328 51.688 54.000 0.027 0.000 0.900 143 D CB 1.294 42.110 40.800 0.025 0.000 1.039 143 D HN -0.063 nan 8.370 nan 0.000 0.516 144 P HA -0.041 nan 4.420 nan 0.000 0.229 144 P C 0.837 178.130 177.300 -0.012 0.000 1.160 144 P CA 0.522 63.629 63.100 0.012 0.000 0.777 144 P CB 0.202 31.891 31.700 -0.018 0.000 0.814 145 S N -2.293 113.408 115.700 0.003 0.000 2.786 145 S HA 0.096 4.567 4.470 0.002 0.000 0.223 145 S C 1.440 176.042 174.600 0.003 0.000 0.956 145 S CA 0.289 58.485 58.200 -0.006 0.000 0.961 145 S CB -0.820 62.380 63.200 -0.001 0.000 0.784 145 S HN -0.035 nan 8.310 nan 0.000 0.519 146 S N 1.131 116.836 115.700 0.009 0.000 2.701 146 S HA 0.359 4.830 4.470 0.002 0.000 0.242 146 S C 0.581 175.191 174.600 0.017 0.000 1.025 146 S CA -0.808 57.401 58.200 0.016 0.000 1.016 146 S CB -0.402 62.813 63.200 0.024 0.000 0.977 146 S HN 0.727 nan 8.310 nan 0.000 0.546 147 M N 0.615 120.222 119.600 0.012 0.000 2.252 147 M HA 0.337 4.818 4.480 0.002 0.000 0.333 147 M C 0.284 176.591 176.300 0.010 0.000 1.111 147 M CA 0.684 55.992 55.300 0.014 0.000 1.140 147 M CB 0.276 32.882 32.600 0.010 0.000 1.538 147 M HN -0.034 nan 8.290 nan 0.000 0.448 148 E N 0.197 120.404 120.200 0.011 0.000 2.498 148 E HA 0.112 4.464 4.350 0.002 0.000 0.203 148 E C -0.379 176.215 176.600 -0.011 0.000 1.013 148 E CA -0.055 56.347 56.400 0.005 0.000 0.927 148 E CB 0.711 30.418 29.700 0.011 0.000 1.012 148 E HN 0.765 nan 8.360 nan 0.000 0.482 149 T N 2.741 117.285 114.554 -0.016 0.000 2.751 149 T HA 0.146 4.498 4.350 0.002 0.000 0.290 149 T C 0.063 174.719 174.700 -0.074 0.000 0.919 149 T CA 0.036 62.110 62.100 -0.043 0.000 1.136 149 T CB 0.245 69.092 68.868 -0.034 0.000 0.875 149 T HN -0.067 nan 8.240 nan 0.000 0.532 150 R N 2.056 122.483 120.500 -0.122 0.000 2.540 150 R HA 0.703 5.045 4.340 0.002 0.000 0.287 150 R C -0.504 175.602 176.300 -0.323 0.000 0.980 150 R CA -0.742 55.226 56.100 -0.220 0.000 0.966 150 R CB 1.796 31.927 30.300 -0.281 0.000 1.106 150 R HN 0.589 nan 8.270 nan 0.000 0.480 151 A N 3.550 126.168 122.820 -0.336 0.000 2.310 151 A HA 0.390 4.712 4.320 0.002 0.000 0.304 151 A C -0.807 176.701 177.584 -0.126 0.000 1.231 151 A CA -0.742 51.112 52.037 -0.306 0.000 0.799 151 A CB 0.523 19.238 19.000 -0.475 0.000 1.162 151 A HN 0.619 nan 8.150 nan 0.000 0.486 152 H N 1.060 120.203 119.070 0.123 0.000 2.487 152 H HA 0.263 4.821 4.556 0.002 0.000 0.333 152 H C -1.194 174.266 175.328 0.219 0.000 1.114 152 H CA 0.220 56.365 56.048 0.162 0.000 1.310 152 H CB 1.314 31.110 29.762 0.055 0.000 1.462 152 H HN 0.672 nan 8.280 nan 0.000 0.516 153 Y N 2.542 122.930 120.300 0.146 0.000 2.308 153 Y HA 0.132 4.684 4.550 0.002 0.000 0.329 153 Y C -0.142 175.676 175.900 -0.137 0.000 1.111 153 Y CA -0.785 57.200 58.100 -0.191 0.000 1.179 153 Y CB 0.696 39.015 38.460 -0.234 0.000 1.201 153 Y HN 0.475 nan 8.280 nan 0.000 0.483 154 N N 4.537 122.649 118.700 -0.980 0.000 2.816 154 N HA 0.055 4.797 4.740 0.002 0.000 0.236 154 N C 0.770 175.673 175.510 -1.012 0.000 1.076 154 N CA 0.294 52.915 53.050 -0.715 0.000 0.902 154 N CB 1.164 39.412 38.487 -0.399 0.000 1.149 154 N HN 0.808 nan 8.380 nan 0.000 0.506 155 S N 0.657 115.830 115.700 -0.878 0.000 2.400 155 S HA -0.292 4.179 4.470 0.002 0.000 0.234 155 S C 2.043 176.485 174.600 -0.263 0.000 1.049 155 S CA 1.916 59.848 58.200 -0.446 0.000 1.039 155 S CB -0.348 62.803 63.200 -0.082 0.000 0.856 155 S HN 0.559 nan 8.310 nan 0.000 0.465 156 S N 3.936 119.495 115.700 -0.234 0.000 2.336 156 S HA -0.091 4.380 4.470 0.002 0.000 0.214 156 S C 1.608 176.125 174.600 -0.138 0.000 1.032 156 S CA 1.082 59.196 58.200 -0.144 0.000 1.001 156 S CB -0.929 62.199 63.200 -0.119 0.000 0.953 156 S HN 0.605 nan 8.310 nan 0.000 0.430 157 N N 1.553 120.151 118.700 -0.170 0.000 2.521 157 N HA 0.051 4.792 4.740 0.002 0.000 0.188 157 N C -0.533 174.904 175.510 -0.121 0.000 1.146 157 N CA 0.375 53.350 53.050 -0.125 0.000 0.893 157 N CB -0.300 38.118 38.487 -0.114 0.000 0.975 157 N HN 0.289 nan 8.380 nan 0.000 0.451 158 K N 1.010 121.300 120.400 -0.183 0.000 3.974 158 K HA -0.145 4.176 4.320 0.002 0.000 0.280 158 K C -0.319 176.254 176.600 -0.046 0.000 0.949 158 K CA 0.534 56.773 56.287 -0.080 0.000 0.817 158 K CB -1.896 30.619 32.500 0.026 0.000 1.535 158 K HN 0.579 nan 8.250 nan 0.000 0.444 159 S N -1.022 114.562 115.700 -0.192 0.000 2.636 159 S HA 0.711 5.182 4.470 0.002 0.000 0.266 159 S C -1.197 173.297 174.600 -0.176 0.000 1.147 159 S CA -1.130 57.042 58.200 -0.047 0.000 0.815 159 S CB 1.585 64.775 63.200 -0.017 0.000 1.119 159 S HN 0.172 nan 8.310 nan 0.000 0.470 160 Y N -0.043 120.295 120.300 0.063 0.000 2.524 160 Y HA 0.682 5.233 4.550 0.002 0.000 0.344 160 Y C 0.292 176.137 175.900 -0.092 0.000 1.012 160 Y CA -0.708 57.404 58.100 0.019 0.000 1.068 160 Y CB 2.628 41.080 38.460 -0.014 0.000 1.249 160 Y HN 0.719 nan 8.280 nan 0.000 0.468 161 T N 3.986 118.588 114.554 0.080 0.000 2.770 161 T HA 0.494 4.845 4.350 0.002 0.000 0.283 161 T C -0.933 173.727 174.700 -0.066 0.000 0.988 161 T CA -0.532 61.566 62.100 -0.002 0.000 0.957 161 T CB 0.309 69.193 68.868 0.027 0.000 0.930 161 T HN 0.198 nan 8.240 nan 0.000 0.443 162 L N 4.682 125.812 121.223 -0.155 0.000 2.295 162 L HA 0.517 4.858 4.340 0.002 0.000 0.285 162 L C 0.231 177.020 176.870 -0.134 0.000 1.035 162 L CA -0.299 54.409 54.840 -0.219 0.000 0.806 162 L CB 1.043 42.901 42.059 -0.336 0.000 1.214 162 L HN 0.522 nan 8.230 nan 0.000 0.426 163 N N 2.278 120.908 118.700 -0.116 0.000 2.295 163 N HA 0.842 5.583 4.740 0.002 0.000 0.293 163 N C -0.371 175.097 175.510 -0.070 0.000 1.040 163 N CA -0.343 52.666 53.050 -0.068 0.000 0.840 163 N CB 2.539 41.016 38.487 -0.017 0.000 1.468 163 N HN 0.745 nan 8.380 nan 0.000 0.478 164 G N -0.124 108.642 108.800 -0.057 0.000 2.337 164 G HA2 0.273 4.234 3.960 0.002 0.000 0.298 164 G HA3 0.273 4.234 3.960 0.002 0.000 0.298 164 G C -1.763 173.115 174.900 -0.037 0.000 1.335 164 G CA -0.527 44.548 45.100 -0.042 0.000 0.875 164 G HN 0.338 nan 8.290 nan 0.000 0.579 165 T N 1.264 115.806 114.554 -0.019 0.000 2.928 165 T HA 0.619 4.971 4.350 0.002 0.000 0.296 165 T C -0.830 173.875 174.700 0.009 0.000 1.000 165 T CA -0.722 61.371 62.100 -0.012 0.000 0.989 165 T CB 1.661 70.523 68.868 -0.011 0.000 1.005 165 T HN 0.440 nan 8.240 nan 0.000 0.442 166 K N 2.095 122.505 120.400 0.016 0.000 2.221 166 K HA 0.723 5.044 4.320 0.002 0.000 0.258 166 K C -0.098 176.529 176.600 0.045 0.000 0.944 166 K CA -0.653 55.663 56.287 0.049 0.000 0.823 166 K CB 2.173 34.712 32.500 0.065 0.000 1.113 166 K HN 0.611 nan 8.250 nan 0.000 0.431 167 T N -0.095 114.502 114.554 0.073 0.000 2.916 167 T HA 0.461 4.812 4.350 0.002 0.000 0.292 167 T C -0.960 173.828 174.700 0.146 0.000 1.064 167 T CA -0.310 61.795 62.100 0.009 0.000 1.011 167 T CB 0.281 69.107 68.868 -0.070 0.000 1.152 167 T HN 0.695 nan 8.240 nan 0.000 0.510 168 W N 1.842 123.187 121.300 0.074 0.000 5.563 168 W HA -0.118 4.544 4.660 0.002 0.000 0.396 168 W C -0.466 176.109 176.519 0.095 0.000 1.519 168 W CA -0.368 57.028 57.345 0.085 0.000 0.953 168 W CB -1.290 28.229 29.460 0.098 0.000 2.691 168 W HN 0.358 nan 8.180 nan 0.000 1.444 169 I N 0.735 121.429 120.570 0.207 0.000 2.336 169 I HA 0.184 4.355 4.170 0.002 0.000 0.292 169 I C 1.154 177.355 176.117 0.139 0.000 0.991 169 I CA -0.410 61.000 61.300 0.184 0.000 1.227 169 I CB 0.753 38.843 38.000 0.150 0.000 1.366 169 I HN -0.200 nan 8.210 nan 0.000 0.466 170 T N 7.121 121.752 114.554 0.129 0.000 2.870 170 T HA 0.130 4.481 4.350 0.002 0.000 0.300 170 T C 0.953 175.660 174.700 0.012 0.000 0.989 170 T CA 0.138 62.276 62.100 0.063 0.000 1.139 170 T CB 0.189 69.082 68.868 0.042 0.000 0.920 170 T HN 0.619 nan 8.240 nan 0.000 0.537 171 N N 0.599 119.278 118.700 -0.034 0.000 2.967 171 N HA -0.250 4.491 4.740 0.002 0.000 0.218 171 N C 1.663 177.153 175.510 -0.034 0.000 0.870 171 N CA 1.586 54.614 53.050 -0.038 0.000 1.030 171 N CB -1.640 36.825 38.487 -0.036 0.000 1.027 171 N HN 0.755 nan 8.380 nan 0.000 0.603 172 S N 0.554 116.246 115.700 -0.014 0.000 2.380 172 S HA -0.094 4.377 4.470 0.002 0.000 0.229 172 S C -0.740 173.909 174.600 0.082 0.000 1.043 172 S CA 1.732 59.941 58.200 0.015 0.000 1.038 172 S CB -1.206 62.079 63.200 0.141 0.000 0.872 172 S HN 0.239 nan 8.310 nan 0.000 0.456 173 P HA -0.062 nan 4.420 nan 0.000 0.217 173 P C 1.153 178.512 177.300 0.098 0.000 1.148 173 P CA 1.354 64.508 63.100 0.090 0.000 0.828 173 P CB -0.228 31.513 31.700 0.068 0.000 0.783 174 M N -3.938 115.716 119.600 0.090 0.000 3.004 174 M HA 0.614 5.096 4.480 0.002 0.000 0.365 174 M C -0.189 176.137 176.300 0.044 0.000 1.317 174 M CA -0.682 54.672 55.300 0.090 0.000 0.821 174 M CB 1.005 33.683 32.600 0.131 0.000 1.387 174 M HN -0.317 nan 8.290 nan 0.000 0.501 175 A N 0.256 123.047 122.820 -0.049 0.000 2.282 175 A HA 0.624 4.945 4.320 0.002 0.000 0.319 175 A C 0.041 177.538 177.584 -0.145 0.000 1.121 175 A CA -0.521 51.385 52.037 -0.220 0.000 0.836 175 A CB 0.877 19.503 19.000 -0.623 0.000 1.146 175 A HN 0.529 nan 8.150 nan 0.000 0.494 176 D N -0.540 119.781 120.400 -0.132 0.000 2.514 176 D HA 0.125 4.766 4.640 0.002 0.000 0.249 176 D C -0.356 175.972 176.300 0.047 0.000 1.036 176 D CA 0.480 54.495 54.000 0.026 0.000 0.911 176 D CB 0.357 41.180 40.800 0.038 0.000 1.145 176 D HN 0.290 nan 8.370 nan 0.000 0.495 177 L N 0.623 121.767 121.223 -0.131 0.000 2.346 177 L HA 0.443 4.785 4.340 0.002 0.000 0.276 177 L C -1.630 175.101 176.870 -0.232 0.000 1.006 177 L CA -0.652 54.133 54.840 -0.091 0.000 0.817 177 L CB 1.502 43.439 42.059 -0.202 0.000 1.272 177 L HN -0.261 nan 8.230 nan 0.000 0.421 178 F N 4.607 124.499 119.950 -0.097 0.000 2.460 178 F HA 0.494 5.022 4.527 0.003 0.000 0.341 178 F C -0.146 175.574 175.800 -0.135 0.000 1.130 178 F CA -1.043 56.910 58.000 -0.079 0.000 0.962 178 F CB 1.841 40.802 39.000 -0.065 0.000 1.171 178 F HN 0.052 nan 8.300 nan 0.000 0.436 179 V N 5.182 125.095 119.914 -0.002 0.000 2.320 179 V HA 0.308 4.429 4.120 0.002 0.000 0.265 179 V C -0.110 175.780 176.094 -0.341 0.000 1.048 179 V CA -0.570 61.622 62.300 -0.181 0.000 0.865 179 V CB 0.628 32.415 31.823 -0.059 0.000 1.043 179 V HN 0.499 nan 8.190 nan 0.000 0.474 180 V N 4.043 123.728 119.914 -0.382 0.000 2.547 180 V HA 0.535 4.656 4.120 0.002 0.000 0.299 180 V C -0.777 175.010 176.094 -0.512 0.000 1.040 180 V CA -0.812 61.295 62.300 -0.321 0.000 0.913 180 V CB 1.950 33.715 31.823 -0.097 0.000 0.992 180 V HN 0.868 nan 8.190 nan 0.000 0.449 181 W N 2.429 123.664 121.300 -0.109 0.000 2.532 181 W HA 0.806 5.468 4.660 0.002 0.000 0.321 181 W C -0.002 176.502 176.519 -0.025 0.000 1.037 181 W CA -0.297 56.995 57.345 -0.089 0.000 1.220 181 W CB 1.812 31.136 29.460 -0.227 0.000 1.361 181 W HN 0.735 nan 8.180 nan 0.000 0.468 182 A N 2.947 125.919 122.820 0.254 0.000 2.469 182 A HA 0.846 5.167 4.320 0.002 0.000 0.299 182 A C -1.135 176.519 177.584 0.116 0.000 1.098 182 A CA -1.230 50.882 52.037 0.125 0.000 0.737 182 A CB 1.607 20.605 19.000 -0.004 0.000 1.312 182 A HN 0.678 nan 8.150 nan 0.000 0.414 183 R N 0.487 121.007 120.500 0.033 0.000 2.357 183 R HA 0.514 4.855 4.340 0.002 0.000 0.296 183 R C -0.789 175.515 176.300 0.007 0.000 1.052 183 R CA -0.211 55.901 56.100 0.019 0.000 0.988 183 R CB 0.347 30.647 30.300 -0.000 0.000 1.025 183 R HN 0.786 nan 8.270 nan 0.000 0.469 184 C N 2.565 121.886 119.300 0.035 0.000 2.345 184 C HA 0.212 4.674 4.460 0.002 0.000 0.370 184 C C 1.600 176.629 174.990 0.065 0.000 1.209 184 C CA -0.633 58.422 59.018 0.062 0.000 2.133 184 C CB 1.399 29.203 27.740 0.107 0.000 2.293 184 C HN 0.883 nan 8.230 nan 0.000 0.544 185 E N 0.920 121.189 120.200 0.115 0.000 2.265 185 E HA -0.185 4.166 4.350 0.002 0.000 0.196 185 E C 1.278 177.933 176.600 0.090 0.000 0.996 185 E CA 1.337 57.814 56.400 0.128 0.000 0.832 185 E CB -0.031 29.785 29.700 0.194 0.000 0.756 185 E HN 0.715 nan 8.360 nan 0.000 0.491 186 D N -1.094 119.353 120.400 0.078 0.000 2.355 186 D HA -0.022 4.619 4.640 0.002 0.000 0.218 186 D C 1.410 177.731 176.300 0.035 0.000 1.004 186 D CA 0.905 54.935 54.000 0.050 0.000 0.880 186 D CB 0.577 41.399 40.800 0.037 0.000 0.911 186 D HN 0.253 nan 8.370 nan 0.000 0.528 187 G N 0.054 108.876 108.800 0.036 0.000 2.258 187 G HA2 -0.287 3.674 3.960 0.002 0.000 0.233 187 G HA3 -0.287 3.674 3.960 0.002 0.000 0.233 187 G C 0.525 175.432 174.900 0.011 0.000 1.006 187 G CA 0.130 45.244 45.100 0.023 0.000 0.620 187 G HN 0.475 nan 8.290 nan 0.000 0.511 188 C N 0.900 120.205 119.300 0.009 0.000 2.649 188 C HA 0.654 5.116 4.460 0.002 0.000 0.377 188 C C 0.751 175.740 174.990 -0.003 0.000 1.321 188 C CA 0.382 59.396 59.018 -0.007 0.000 2.368 188 C CB 0.432 28.162 27.740 -0.017 0.000 2.597 188 C HN 0.877 nan 8.230 nan 0.000 0.678 189 I N 1.509 122.069 120.570 -0.016 0.000 2.389 189 I HA 0.632 4.803 4.170 0.002 0.000 0.288 189 I C -0.246 175.884 176.117 0.022 0.000 0.999 189 I CA -0.126 61.182 61.300 0.014 0.000 1.129 189 I CB 0.511 38.506 38.000 -0.009 0.000 1.288 189 I HN 0.660 nan 8.210 nan 0.000 0.444 190 R N 4.113 124.601 120.500 -0.021 0.000 2.923 190 R HA 0.860 5.202 4.340 0.002 0.000 0.252 190 R C -0.178 175.881 176.300 -0.400 0.000 1.130 190 R CA -1.140 54.828 56.100 -0.219 0.000 1.043 190 R CB 1.359 31.338 30.300 -0.534 0.000 1.205 190 R HN 0.826 nan 8.270 nan 0.000 0.495 191 G N 0.496 108.795 108.800 -0.834 0.000 2.388 191 G HA2 0.622 4.583 3.960 0.002 0.000 0.330 191 G HA3 0.622 4.583 3.960 0.002 0.000 0.330 191 G C -1.223 172.930 174.900 -1.246 0.000 1.142 191 G CA -0.362 43.897 45.100 -1.402 0.000 0.908 191 G HN 0.247 nan 8.290 nan 0.000 0.473 192 F N 0.310 119.894 119.950 -0.611 0.000 2.551 192 F HA 0.496 5.024 4.527 0.002 0.000 0.316 192 F C 0.123 175.735 175.800 -0.313 0.000 1.089 192 F CA -0.850 56.928 58.000 -0.371 0.000 0.915 192 F CB 2.392 41.212 39.000 -0.301 0.000 1.186 192 F HN 0.084 nan 8.300 nan 0.000 0.456 193 L N 4.603 125.806 121.223 -0.034 0.000 2.272 193 L HA 0.555 4.896 4.340 0.002 0.000 0.289 193 L C -0.730 176.145 176.870 0.008 0.000 1.032 193 L CA -0.415 54.385 54.840 -0.067 0.000 0.810 193 L CB 0.980 42.973 42.059 -0.110 0.000 1.205 193 L HN 0.479 nan 8.230 nan 0.000 0.422 194 L N 3.060 124.302 121.223 0.031 0.000 2.319 194 L HA 0.607 4.948 4.340 0.002 0.000 0.267 194 L C -0.407 176.548 176.870 0.142 0.000 1.011 194 L CA -0.761 54.097 54.840 0.029 0.000 0.818 194 L CB 2.394 44.393 42.059 -0.099 0.000 1.316 194 L HN 0.579 nan 8.230 nan 0.000 0.432 195 E N 0.663 120.919 120.200 0.093 0.000 2.288 195 E HA 0.288 4.640 4.350 0.002 0.000 0.268 195 E C -1.263 175.414 176.600 0.129 0.000 0.885 195 E CA -1.071 55.436 56.400 0.178 0.000 0.767 195 E CB 2.578 32.360 29.700 0.137 0.000 1.220 195 E HN 0.431 nan 8.360 nan 0.000 0.427 196 K N 0.201 120.753 120.400 0.254 0.000 2.485 196 K HA 0.247 4.568 4.320 0.002 0.000 0.277 196 K C 0.754 177.394 176.600 0.067 0.000 0.990 196 K CA 0.614 57.007 56.287 0.176 0.000 0.994 196 K CB 0.327 32.958 32.500 0.219 0.000 0.906 196 K HN 0.723 nan 8.250 nan 0.000 0.488 197 G N 2.353 111.162 108.800 0.015 0.000 2.254 197 G HA2 -0.263 3.699 3.960 0.002 0.000 0.225 197 G HA3 -0.263 3.699 3.960 0.002 0.000 0.225 197 G C 0.126 175.014 174.900 -0.020 0.000 1.003 197 G CA -0.026 45.077 45.100 0.005 0.000 0.622 197 G HN 0.588 nan 8.290 nan 0.000 0.507 198 M N 1.316 120.890 119.600 -0.042 0.000 2.284 198 M HA 0.245 4.726 4.480 0.002 0.000 0.351 198 M C 0.965 177.225 176.300 -0.067 0.000 1.443 198 M CA -0.100 55.168 55.300 -0.054 0.000 1.031 198 M CB 0.473 33.025 32.600 -0.080 0.000 1.893 198 M HN 0.298 nan 8.290 nan 0.000 0.456 199 R N 2.059 122.530 120.500 -0.049 0.000 2.538 199 R HA 0.176 4.517 4.340 0.002 0.000 0.282 199 R C 0.976 177.237 176.300 -0.064 0.000 1.009 199 R CA 1.705 57.776 56.100 -0.048 0.000 1.063 199 R CB -0.090 30.189 30.300 -0.036 0.000 0.945 199 R HN 0.899 nan 8.270 nan 0.000 0.414 200 G N 2.671 111.432 108.800 -0.065 0.000 2.194 200 G HA2 -0.270 3.692 3.960 0.002 0.000 0.236 200 G HA3 -0.270 3.692 3.960 0.002 0.000 0.236 200 G C -0.581 174.259 174.900 -0.100 0.000 0.987 200 G CA 0.109 45.165 45.100 -0.073 0.000 0.635 200 G HN 0.576 nan 8.290 nan 0.000 0.520 201 L N 2.652 123.799 121.223 -0.126 0.000 2.272 201 L HA 0.811 5.152 4.340 0.002 0.000 0.289 201 L C 0.255 177.033 176.870 -0.153 0.000 1.032 201 L CA -0.191 54.537 54.840 -0.187 0.000 0.810 201 L CB 1.612 43.496 42.059 -0.291 0.000 1.205 201 L HN 0.684 nan 8.230 nan 0.000 0.422 202 S N 3.459 119.080 115.700 -0.133 0.000 2.569 202 S HA 0.948 5.420 4.470 0.002 0.000 0.280 202 S C -0.626 173.946 174.600 -0.047 0.000 1.111 202 S CA -0.309 57.848 58.200 -0.072 0.000 0.887 202 S CB 1.899 65.071 63.200 -0.047 0.000 1.095 202 S HN 1.076 nan 8.310 nan 0.000 0.476 203 A N 2.312 125.142 122.820 0.016 0.000 3.127 203 A HA 0.641 4.962 4.320 0.002 0.000 0.319 203 A C -2.840 174.774 177.584 0.051 0.000 1.104 203 A CA -1.245 50.834 52.037 0.070 0.000 0.802 203 A CB 0.298 19.429 19.000 0.219 0.000 1.193 203 A HN 0.637 nan 8.150 nan 0.000 0.479 204 P HA 0.229 nan 4.420 nan 0.000 0.274 204 P C -0.225 177.063 177.300 -0.019 0.000 1.231 204 P CA -0.274 62.823 63.100 -0.005 0.000 0.790 204 P CB 0.908 32.594 31.700 -0.023 0.000 0.951 205 R N 1.449 121.938 120.500 -0.019 0.000 2.594 205 R HA 0.354 4.696 4.340 0.002 0.000 0.272 205 R C 0.237 176.491 176.300 -0.078 0.000 1.074 205 R CA -0.453 55.628 56.100 -0.032 0.000 1.105 205 R CB 0.136 30.429 30.300 -0.013 0.000 1.008 205 R HN 0.490 nan 8.270 nan 0.000 0.472 206 I N 3.239 123.739 120.570 -0.115 0.000 2.428 206 I HA 0.151 4.323 4.170 0.002 0.000 0.296 206 I C 0.085 176.136 176.117 -0.110 0.000 0.985 206 I CA -0.465 60.719 61.300 -0.192 0.000 1.260 206 I CB 1.566 39.331 38.000 -0.393 0.000 1.389 206 I HN 0.381 nan 8.210 nan 0.000 0.484 207 Q N 3.312 123.058 119.800 -0.091 0.000 2.348 207 Q HA 0.433 4.774 4.340 0.002 0.000 0.271 207 Q C 0.440 176.429 176.000 -0.019 0.000 1.067 207 Q CA -0.470 55.304 55.803 -0.048 0.000 0.839 207 Q CB 1.988 30.704 28.738 -0.035 0.000 1.354 207 Q HN 0.951 nan 8.270 nan 0.000 0.447 208 G N 1.482 110.259 108.800 -0.038 0.000 2.142 208 G HA2 -0.259 3.703 3.960 0.002 0.000 0.225 208 G HA3 -0.259 3.703 3.960 0.002 0.000 0.225 208 G C -0.185 174.718 174.900 0.005 0.000 1.015 208 G CA 0.043 45.135 45.100 -0.013 0.000 0.716 208 G HN 0.381 nan 8.290 nan 0.000 0.508 209 K N -0.834 119.526 120.400 -0.067 0.000 2.218 209 K HA 0.589 4.910 4.320 0.002 0.000 0.276 209 K C -0.220 176.247 176.600 -0.221 0.000 1.022 209 K CA -0.473 55.821 56.287 0.012 0.000 0.946 209 K CB 0.473 33.014 32.500 0.067 0.000 1.000 209 K HN 0.071 nan 8.250 nan 0.000 0.468 210 F N 1.046 121.033 119.950 0.062 0.000 2.749 210 F HA 0.215 4.743 4.527 0.002 0.000 0.380 210 F C -0.216 175.586 175.800 0.003 0.000 1.365 210 F CA -0.247 57.770 58.000 0.028 0.000 1.186 210 F CB 1.190 40.204 39.000 0.024 0.000 1.080 210 F HN 0.311 nan 8.300 nan 0.000 0.513 211 S N 0.062 115.820 115.700 0.097 0.000 2.560 211 S HA 0.469 4.941 4.470 0.002 0.000 0.283 211 S C -0.394 174.205 174.600 -0.001 0.000 1.141 211 S CA -0.579 57.640 58.200 0.031 0.000 0.902 211 S CB 0.562 63.764 63.200 0.003 0.000 1.104 211 S HN 0.320 nan 8.310 nan 0.000 0.454 212 L N 3.670 124.869 121.223 -0.040 0.000 3.678 212 L HA -0.247 4.095 4.340 0.002 0.000 0.425 212 L C 1.470 178.319 176.870 -0.035 0.000 1.240 212 L CA 0.422 55.234 54.840 -0.046 0.000 0.876 212 L CB -1.241 40.816 42.059 -0.003 0.000 1.766 212 L HN 0.738 nan 8.230 nan 0.000 0.917 213 R N 0.646 121.116 120.500 -0.050 0.000 2.148 213 R HA -0.024 4.317 4.340 0.002 0.000 0.227 213 R C 1.971 178.257 176.300 -0.022 0.000 1.103 213 R CA 1.353 57.424 56.100 -0.048 0.000 0.983 213 R CB -0.073 30.183 30.300 -0.073 0.000 0.874 213 R HN 0.571 nan 8.270 nan 0.000 0.451 214 A N 0.515 123.308 122.820 -0.045 0.000 2.291 214 A HA 0.077 4.398 4.320 0.002 0.000 0.220 214 A C 0.385 178.012 177.584 0.071 0.000 1.262 214 A CA 0.076 52.129 52.037 0.027 0.000 0.867 214 A CB 0.052 18.969 19.000 -0.138 0.000 0.888 214 A HN 0.136 nan 8.150 nan 0.000 0.487 215 S N -0.578 115.100 115.700 -0.036 0.000 2.513 215 S HA 0.685 5.157 4.470 0.002 0.000 0.299 215 S C -0.305 174.199 174.600 -0.160 0.000 1.087 215 S CA 0.001 58.086 58.200 -0.192 0.000 1.012 215 S CB 1.399 64.530 63.200 -0.115 0.000 1.044 215 S HN 0.872 nan 8.310 nan 0.000 0.485 216 A N 3.246 125.877 122.820 -0.316 0.000 2.289 216 A HA 0.683 5.004 4.320 0.002 0.000 0.298 216 A C -0.105 177.451 177.584 -0.047 0.000 1.208 216 A CA -0.364 51.616 52.037 -0.095 0.000 0.845 216 A CB 0.176 19.175 19.000 -0.002 0.000 1.125 216 A HN 0.807 nan 8.150 nan 0.000 0.517 217 T N 1.140 115.701 114.554 0.012 0.000 2.886 217 T HA 0.775 5.127 4.350 0.002 0.000 0.292 217 T C 0.190 174.888 174.700 -0.003 0.000 1.012 217 T CA 0.032 62.161 62.100 0.048 0.000 0.982 217 T CB 1.947 70.900 68.868 0.143 0.000 1.018 217 T HN 1.324 nan 8.240 nan 0.000 0.451 218 G N 1.374 110.171 108.800 -0.005 0.000 2.706 218 G HA2 0.698 4.660 3.960 0.002 0.000 0.307 218 G HA3 0.698 4.660 3.960 0.002 0.000 0.307 218 G C -1.419 173.457 174.900 -0.040 0.000 1.307 218 G CA -0.945 44.126 45.100 -0.048 0.000 0.790 218 G HN 0.627 nan 8.290 nan 0.000 0.503 219 M N -0.356 119.223 119.600 -0.035 0.000 2.792 219 M HA 0.614 5.095 4.480 0.002 0.000 0.294 219 M C -0.737 175.593 176.300 0.050 0.000 1.215 219 M CA -0.598 54.694 55.300 -0.015 0.000 0.883 219 M CB 2.200 34.766 32.600 -0.056 0.000 1.620 219 M HN 0.202 nan 8.290 nan 0.000 0.511 220 I N 2.113 122.710 120.570 0.044 0.000 2.521 220 I HA 0.378 4.549 4.170 0.002 0.000 0.277 220 I C -1.191 174.906 176.117 -0.033 0.000 1.054 220 I CA -0.225 61.096 61.300 0.035 0.000 1.117 220 I CB 0.883 38.936 38.000 0.088 0.000 1.217 220 I HN 0.514 nan 8.210 nan 0.000 0.469 221 I N 6.268 126.803 120.570 -0.059 0.000 2.331 221 I HA 0.385 4.556 4.170 0.002 0.000 0.292 221 I C -0.201 175.858 176.117 -0.097 0.000 0.998 221 I CA -0.314 60.947 61.300 -0.065 0.000 1.267 221 I CB 1.284 39.253 38.000 -0.052 0.000 1.386 221 I HN 0.441 nan 8.210 nan 0.000 0.476 222 M N 5.826 125.370 119.600 -0.093 0.000 2.043 222 M HA 0.306 4.787 4.480 0.002 0.000 0.322 222 M C -1.118 175.132 176.300 -0.083 0.000 0.962 222 M CA -0.380 54.853 55.300 -0.111 0.000 0.927 222 M CB 1.091 33.611 32.600 -0.132 0.000 1.466 222 M HN 0.390 nan 8.290 nan 0.000 0.412 223 D N 3.641 123.995 120.400 -0.076 0.000 2.499 223 D HA 0.245 4.886 4.640 0.002 0.000 0.225 223 D C 0.880 177.148 176.300 -0.054 0.000 1.124 223 D CA 0.016 53.983 54.000 -0.055 0.000 0.938 223 D CB 1.219 41.990 40.800 -0.047 0.000 1.014 223 D HN 1.045 nan 8.370 nan 0.000 0.517 224 G N 1.757 110.527 108.800 -0.049 0.000 2.323 224 G HA2 -0.279 3.682 3.960 0.002 0.000 0.292 224 G HA3 -0.279 3.682 3.960 0.002 0.000 0.292 224 G C 0.439 175.304 174.900 -0.059 0.000 1.040 224 G CA -0.261 44.813 45.100 -0.042 0.000 0.942 224 G HN 0.447 nan 8.290 nan 0.000 0.506 225 V N -0.004 119.859 119.914 -0.084 0.000 2.521 225 V HA 0.290 4.412 4.120 0.002 0.000 0.286 225 V C 0.829 176.871 176.094 -0.087 0.000 1.034 225 V CA 0.170 62.413 62.300 -0.096 0.000 1.045 225 V CB 1.532 33.274 31.823 -0.136 0.000 0.974 225 V HN 0.540 nan 8.190 nan 0.000 0.480 226 E N 4.169 124.332 120.200 -0.060 0.000 2.174 226 E HA 0.497 4.849 4.350 0.002 0.000 0.282 226 E C -1.260 175.330 176.600 -0.016 0.000 0.992 226 E CA -0.484 55.895 56.400 -0.036 0.000 0.803 226 E CB 1.470 31.153 29.700 -0.028 0.000 1.090 226 E HN 0.532 nan 8.360 nan 0.000 0.396 227 V N 6.681 126.605 119.914 0.016 0.000 2.417 227 V HA 0.351 4.473 4.120 0.002 0.000 0.291 227 V C -2.195 173.989 176.094 0.151 0.000 1.024 227 V CA -2.086 60.257 62.300 0.072 0.000 0.861 227 V CB 1.350 33.215 31.823 0.069 0.000 0.985 227 V HN 0.770 nan 8.190 nan 0.000 0.436 228 P HA 0.155 nan 4.420 nan 0.000 0.270 228 P C 0.828 178.254 177.300 0.210 0.000 1.223 228 P CA -0.105 63.075 63.100 0.133 0.000 0.785 228 P CB 0.853 32.611 31.700 0.097 0.000 0.923 229 E N 1.264 121.586 120.200 0.202 0.000 2.150 229 E HA -0.187 4.164 4.350 0.002 0.000 0.193 229 E C 1.424 178.133 176.600 0.182 0.000 0.985 229 E CA 0.910 57.463 56.400 0.256 0.000 0.814 229 E CB -0.014 29.811 29.700 0.208 0.000 0.752 229 E HN 0.589 nan 8.360 nan 0.000 0.466 230 E N 0.556 120.833 120.200 0.129 0.000 2.515 230 E HA -0.139 4.213 4.350 0.002 0.000 0.201 230 E C 0.524 177.186 176.600 0.102 0.000 1.071 230 E CA 0.623 57.081 56.400 0.096 0.000 0.880 230 E CB -0.482 29.263 29.700 0.075 0.000 0.828 230 E HN 0.325 nan 8.360 nan 0.000 0.540 231 N N 0.526 119.301 118.700 0.125 0.000 2.230 231 N HA 0.102 4.843 4.740 0.002 0.000 0.202 231 N C -0.673 174.862 175.510 0.042 0.000 1.119 231 N CA -0.174 52.942 53.050 0.110 0.000 0.851 231 N CB 1.168 39.736 38.487 0.135 0.000 0.990 231 N HN -0.077 nan 8.380 nan 0.000 0.497 232 V N 2.132 122.052 119.914 0.009 0.000 2.432 232 V HA 0.154 4.276 4.120 0.002 0.000 0.275 232 V C 0.198 176.161 176.094 -0.218 0.000 1.043 232 V CA -0.617 61.557 62.300 -0.209 0.000 0.925 232 V CB 1.548 33.281 31.823 -0.150 0.000 0.985 232 V HN 0.152 nan 8.190 nan 0.000 0.466 233 L N 10.131 131.150 121.223 -0.341 0.000 2.600 233 L HA 0.199 4.540 4.340 0.002 0.000 0.278 233 L C -0.701 176.075 176.870 -0.157 0.000 1.139 233 L CA -1.059 53.658 54.840 -0.204 0.000 0.933 233 L CB 0.496 42.413 42.059 -0.238 0.000 1.266 233 L HN 0.472 nan 8.230 nan 0.000 0.471 234 P HA -0.069 nan 4.420 nan 0.000 0.228 234 P C 1.053 178.342 177.300 -0.019 0.000 1.151 234 P CA 0.953 64.024 63.100 -0.048 0.000 0.770 234 P CB 0.400 32.088 31.700 -0.020 0.000 0.786 235 G N -0.630 108.188 108.800 0.029 0.000 2.887 235 G HA2 0.326 4.287 3.960 0.002 0.000 0.211 235 G HA3 0.326 4.287 3.960 0.002 0.000 0.211 235 G C 0.515 175.418 174.900 0.005 0.000 1.152 235 G CA 0.299 45.453 45.100 0.090 0.000 0.769 235 G HN 0.457 nan 8.290 nan 0.000 0.541 236 A N 0.253 123.011 122.820 -0.103 0.000 2.273 236 A HA 0.675 4.996 4.320 0.002 0.000 0.315 236 A C 0.562 178.072 177.584 -0.125 0.000 1.256 236 A CA -0.332 51.566 52.037 -0.232 0.000 0.851 236 A CB 1.283 20.151 19.000 -0.220 0.000 1.172 236 A HN 0.039 nan 8.150 nan 0.000 0.508 237 S N 0.693 116.322 115.700 -0.119 0.000 2.559 237 S HA 0.370 4.841 4.470 0.002 0.000 0.226 237 S C 0.571 175.123 174.600 -0.080 0.000 1.000 237 S CA 0.447 58.596 58.200 -0.086 0.000 0.948 237 S CB 0.139 63.302 63.200 -0.062 0.000 0.870 237 S HN 0.804 nan 8.310 nan 0.000 0.497 238 S N -0.450 115.181 115.700 -0.115 0.000 2.703 238 S HA 0.424 4.895 4.470 0.002 0.000 0.273 238 S C -0.314 174.147 174.600 -0.232 0.000 1.178 238 S CA -0.558 57.568 58.200 -0.124 0.000 0.838 238 S CB -0.135 63.016 63.200 -0.081 0.000 1.178 238 S HN 0.022 nan 8.310 nan 0.000 0.494 239 L N 2.087 123.154 121.223 -0.261 0.000 2.450 239 L HA 0.066 4.408 4.340 0.002 0.000 0.225 239 L C 2.442 179.030 176.870 -0.471 0.000 1.145 239 L CA 1.908 56.432 54.840 -0.526 0.000 0.801 239 L CB -0.907 40.872 42.059 -0.466 0.000 0.924 239 L HN 0.810 nan 8.230 nan 0.000 0.447 240 G N -0.689 107.998 108.800 -0.189 0.000 2.432 240 G HA2 -0.155 3.807 3.960 0.002 0.000 0.219 240 G HA3 -0.155 3.807 3.960 0.002 0.000 0.219 240 G C 1.629 176.415 174.900 -0.189 0.000 1.135 240 G CA 0.690 45.753 45.100 -0.062 0.000 0.767 240 G HN 0.490 nan 8.290 nan 0.000 0.550 241 G N 1.870 110.406 108.800 -0.440 0.000 2.484 241 G HA2 -0.100 3.862 3.960 0.002 0.000 0.215 241 G HA3 -0.100 3.862 3.960 0.002 0.000 0.215 241 G C 0.428 175.018 174.900 -0.516 0.000 1.219 241 G CA 1.314 45.998 45.100 -0.693 0.000 0.791 241 G HN 0.439 nan 8.290 nan 0.000 0.550 242 P HA -0.110 nan 4.420 nan 0.000 0.216 242 P C 1.454 178.617 177.300 -0.227 0.000 1.150 242 P CA 1.003 63.619 63.100 -0.807 0.000 0.837 242 P CB -0.194 30.672 31.700 -1.389 0.000 0.786 243 F N 0.821 120.667 119.950 -0.174 0.000 2.234 243 F HA 0.031 4.559 4.527 0.002 0.000 0.299 243 F C 2.751 178.549 175.800 -0.002 0.000 1.087 243 F CA 1.036 58.991 58.000 -0.075 0.000 1.340 243 F CB -1.939 37.012 39.000 -0.082 0.000 1.031 243 F HN -0.020 nan 8.300 nan 0.000 0.500 244 G N -0.750 108.190 108.800 0.233 0.000 2.418 244 G HA2 -0.247 3.715 3.960 0.002 0.000 0.217 244 G HA3 -0.247 3.715 3.960 0.002 0.000 0.217 244 G C 1.741 176.776 174.900 0.224 0.000 1.158 244 G CA 1.277 46.545 45.100 0.280 0.000 0.771 244 G HN 0.433 nan 8.290 nan 0.000 0.545 245 C N 0.330 119.783 119.300 0.254 0.000 2.453 245 C HA 0.116 4.578 4.460 0.002 0.000 0.277 245 C C 2.866 177.819 174.990 -0.062 0.000 1.262 245 C CA 0.326 59.416 59.018 0.120 0.000 1.718 245 C CB -1.208 26.665 27.740 0.220 0.000 2.031 245 C HN 0.412 nan 8.230 nan 0.000 0.480 246 L N 1.292 122.503 121.223 -0.020 0.000 2.043 246 L HA -0.205 4.136 4.340 0.002 0.000 0.212 246 L C 2.317 179.201 176.870 0.023 0.000 1.075 246 L CA 1.661 56.489 54.840 -0.020 0.000 0.752 246 L CB -0.772 41.362 42.059 0.125 0.000 0.891 246 L HN 0.392 nan 8.230 nan 0.000 0.432 247 N N -0.139 118.593 118.700 0.054 0.000 2.223 247 N HA -0.151 4.591 4.740 0.002 0.000 0.185 247 N C 1.597 177.138 175.510 0.053 0.000 1.016 247 N CA 0.864 53.950 53.050 0.060 0.000 0.863 247 N CB -0.088 38.437 38.487 0.062 0.000 0.983 247 N HN 0.266 nan 8.380 nan 0.000 0.429 248 N N -0.268 118.415 118.700 -0.028 0.000 2.354 248 N HA 0.015 4.757 4.740 0.002 0.000 0.179 248 N C 1.368 176.956 175.510 0.130 0.000 1.021 248 N CA 0.769 53.813 53.050 -0.010 0.000 0.887 248 N CB 0.037 38.348 38.487 -0.294 0.000 0.974 248 N HN 0.238 nan 8.380 nan 0.000 0.437 249 A N 1.696 124.538 122.820 0.036 0.000 1.872 249 A HA -0.045 4.277 4.320 0.002 0.000 0.214 249 A C 2.201 179.820 177.584 0.057 0.000 1.187 249 A CA 0.796 52.855 52.037 0.037 0.000 0.614 249 A CB -0.321 18.625 19.000 -0.090 0.000 0.826 249 A HN 0.183 nan 8.150 nan 0.000 0.442 250 R N -1.878 118.659 120.500 0.062 0.000 2.105 250 R HA -0.172 4.169 4.340 0.002 0.000 0.239 250 R C 2.122 178.461 176.300 0.065 0.000 1.135 250 R CA 1.690 57.827 56.100 0.062 0.000 0.967 250 R CB -0.590 29.753 30.300 0.072 0.000 0.861 250 R HN 0.742 nan 8.270 nan 0.000 0.442 251 Y N 0.882 121.188 120.300 0.011 0.000 2.097 251 Y HA -0.173 4.378 4.550 0.002 0.000 0.282 251 Y C 2.365 178.289 175.900 0.039 0.000 1.152 251 Y CA 1.793 59.916 58.100 0.039 0.000 1.136 251 Y CB -0.633 37.864 38.460 0.063 0.000 0.975 251 Y HN 0.034 nan 8.280 nan 0.000 0.498 252 G N 0.420 109.128 108.800 -0.154 0.000 2.432 252 G HA2 -0.232 3.729 3.960 0.002 0.000 0.219 252 G HA3 -0.232 3.729 3.960 0.002 0.000 0.219 252 G C 1.641 176.431 174.900 -0.182 0.000 1.135 252 G CA 1.228 46.075 45.100 -0.421 0.000 0.767 252 G HN 0.533 nan 8.290 nan 0.000 0.550 253 I N 1.290 121.820 120.570 -0.066 0.000 2.315 253 I HA -0.134 4.037 4.170 0.002 0.000 0.248 253 I C 3.244 179.338 176.117 -0.037 0.000 1.117 253 I CA 0.789 62.091 61.300 0.003 0.000 1.404 253 I CB -0.147 37.898 38.000 0.075 0.000 1.071 253 I HN 0.232 nan 8.210 nan 0.000 0.419 254 A N 0.364 123.121 122.820 -0.104 0.000 1.908 254 A HA -0.229 4.092 4.320 0.002 0.000 0.218 254 A C 1.975 179.436 177.584 -0.206 0.000 1.181 254 A CA 1.527 53.459 52.037 -0.175 0.000 0.627 254 A CB -0.978 17.877 19.000 -0.242 0.000 0.818 254 A HN 0.501 nan 8.150 nan 0.000 0.445 255 W N -0.416 120.698 121.300 -0.311 0.000 2.413 255 W HA 0.109 4.770 4.660 0.002 0.000 0.315 255 W C 2.606 179.032 176.519 -0.155 0.000 1.186 255 W CA 1.415 58.604 57.345 -0.260 0.000 1.326 255 W CB -1.044 28.203 29.460 -0.355 0.000 1.153 255 W HN 0.370 nan 8.180 nan 0.000 0.489 256 G N 1.126 109.994 108.800 0.114 0.000 2.766 256 G HA2 -0.442 3.520 3.960 0.002 0.000 0.222 256 G HA3 -0.442 3.520 3.960 0.002 0.000 0.222 256 G C 1.498 176.442 174.900 0.072 0.000 1.225 256 G CA 3.038 48.188 45.100 0.082 0.000 0.784 256 G HN 0.410 nan 8.290 nan 0.000 0.631 257 V N -0.425 119.515 119.914 0.043 0.000 2.660 257 V HA -0.144 3.978 4.120 0.002 0.000 0.257 257 V C 2.684 178.802 176.094 0.040 0.000 1.088 257 V CA 2.128 64.452 62.300 0.040 0.000 1.106 257 V CB -0.584 31.247 31.823 0.014 0.000 0.686 257 V HN 0.401 nan 8.190 nan 0.000 0.481 258 L N 0.969 122.205 121.223 0.022 0.000 2.156 258 L HA 0.090 4.431 4.340 0.002 0.000 0.208 258 L C 2.836 179.743 176.870 0.061 0.000 1.095 258 L CA 1.387 56.237 54.840 0.017 0.000 0.770 258 L CB -1.134 40.903 42.059 -0.038 0.000 0.914 258 L HN 0.493 nan 8.230 nan 0.000 0.439 259 G N -0.282 108.569 108.800 0.085 0.000 2.402 259 G HA2 -0.196 3.765 3.960 0.002 0.000 0.216 259 G HA3 -0.196 3.765 3.960 0.002 0.000 0.216 259 G C 1.802 176.765 174.900 0.105 0.000 1.162 259 G CA 0.737 45.894 45.100 0.096 0.000 0.777 259 G HN 0.432 nan 8.290 nan 0.000 0.539 260 A N 1.008 123.895 122.820 0.112 0.000 1.902 260 A HA -0.013 4.309 4.320 0.002 0.000 0.217 260 A C 2.716 180.329 177.584 0.047 0.000 1.181 260 A CA 2.331 54.444 52.037 0.126 0.000 0.623 260 A CB -0.660 18.476 19.000 0.226 0.000 0.818 260 A HN 0.319 nan 8.150 nan 0.000 0.443 261 S N -0.245 115.498 115.700 0.071 0.000 2.356 261 S HA -0.184 4.287 4.470 0.002 0.000 0.223 261 S C 1.840 176.500 174.600 0.099 0.000 1.032 261 S CA 1.512 59.752 58.200 0.067 0.000 1.005 261 S CB -0.383 62.850 63.200 0.056 0.000 0.867 261 S HN 0.694 nan 8.310 nan 0.000 0.449 262 E N 0.216 120.491 120.200 0.125 0.000 2.085 262 E HA -0.180 4.172 4.350 0.002 0.000 0.194 262 E C 1.789 178.521 176.600 0.221 0.000 0.994 262 E CA 1.240 57.761 56.400 0.200 0.000 0.801 262 E CB -0.248 29.542 29.700 0.149 0.000 0.743 262 E HN 0.542 nan 8.360 nan 0.000 0.453 263 F N 0.868 120.795 119.950 -0.039 0.000 2.126 263 F HA -0.261 4.267 4.527 0.002 0.000 0.299 263 F C 2.165 177.936 175.800 -0.048 0.000 1.096 263 F CA 1.254 59.192 58.000 -0.102 0.000 1.255 263 F CB -0.303 38.546 39.000 -0.250 0.000 0.997 263 F HN 0.054 nan 8.300 nan 0.000 0.479 264 C N 0.122 119.467 119.300 0.075 0.000 2.432 264 C HA -0.134 4.328 4.460 0.002 0.000 0.277 264 C C 2.665 177.654 174.990 -0.001 0.000 1.249 264 C CA 0.868 59.902 59.018 0.027 0.000 1.725 264 C CB -1.480 26.287 27.740 0.046 0.000 2.028 264 C HN 0.653 nan 8.230 nan 0.000 0.477 265 L N 0.489 121.750 121.223 0.063 0.000 2.012 265 L HA -0.179 4.162 4.340 0.002 0.000 0.210 265 L C 2.597 179.479 176.870 0.021 0.000 1.073 265 L CA 2.034 56.906 54.840 0.053 0.000 0.748 265 L CB -1.212 40.920 42.059 0.121 0.000 0.891 265 L HN 0.463 nan 8.230 nan 0.000 0.431 266 H N -1.330 117.736 119.070 -0.007 0.000 2.353 266 H HA -0.110 4.447 4.556 0.002 0.000 0.300 266 H C 1.960 177.220 175.328 -0.112 0.000 1.090 266 H CA 1.855 57.913 56.048 0.015 0.000 1.327 266 H CB -0.129 29.638 29.762 0.008 0.000 1.383 266 H HN 0.413 nan 8.280 nan 0.000 0.508 267 T N 0.795 115.269 114.554 -0.134 0.000 2.737 267 T HA -0.089 4.262 4.350 0.002 0.000 0.265 267 T C 2.352 177.045 174.700 -0.011 0.000 1.038 267 T CA 1.024 63.036 62.100 -0.146 0.000 1.144 267 T CB -0.369 68.329 68.868 -0.284 0.000 0.866 267 T HN 0.413 nan 8.240 nan 0.000 0.434 268 A N 1.894 124.696 122.820 -0.029 0.000 1.877 268 A HA -0.138 4.183 4.320 0.002 0.000 0.216 268 A C 2.288 179.874 177.584 0.003 0.000 1.186 268 A CA 1.983 54.019 52.037 -0.002 0.000 0.620 268 A CB -0.675 18.308 19.000 -0.027 0.000 0.822 268 A HN 0.451 nan 8.150 nan 0.000 0.443 269 R N -1.075 119.373 120.500 -0.086 0.000 2.094 269 R HA -0.212 4.129 4.340 0.002 0.000 0.239 269 R C 2.363 178.608 176.300 -0.093 0.000 1.137 269 R CA 1.913 57.909 56.100 -0.174 0.000 0.943 269 R CB -0.334 29.719 30.300 -0.412 0.000 0.850 269 R HN 0.489 nan 8.270 nan 0.000 0.433 270 Q N -0.375 119.408 119.800 -0.029 0.000 2.061 270 Q HA -0.229 4.113 4.340 0.002 0.000 0.204 270 Q C 1.908 177.941 176.000 0.054 0.000 0.984 270 Q CA 1.763 57.579 55.803 0.021 0.000 0.846 270 Q CB -0.587 28.191 28.738 0.066 0.000 0.902 270 Q HN 0.485 nan 8.270 nan 0.000 0.421 271 Y N 0.856 121.145 120.300 -0.017 0.000 2.207 271 Y HA -0.255 4.296 4.550 0.002 0.000 0.287 271 Y C 2.158 178.044 175.900 -0.023 0.000 1.156 271 Y CA 1.645 59.744 58.100 -0.002 0.000 1.182 271 Y CB -0.294 38.165 38.460 -0.002 0.000 0.979 271 Y HN 0.150 nan 8.280 nan 0.000 0.521 272 A N -0.504 122.357 122.820 0.069 0.000 1.969 272 A HA -0.112 4.209 4.320 0.002 0.000 0.218 272 A C 2.185 179.727 177.584 -0.070 0.000 1.169 272 A CA 1.659 53.692 52.037 -0.006 0.000 0.635 272 A CB -0.850 18.142 19.000 -0.013 0.000 0.810 272 A HN 0.538 nan 8.150 nan 0.000 0.445 273 L N -0.946 120.232 121.223 -0.074 0.000 2.162 273 L HA -0.049 4.292 4.340 0.002 0.000 0.205 273 L C 1.770 178.587 176.870 -0.087 0.000 1.086 273 L CA 0.971 55.767 54.840 -0.074 0.000 0.778 273 L CB -0.364 41.658 42.059 -0.061 0.000 0.928 273 L HN 0.238 nan 8.230 nan 0.000 0.446 274 D N -0.385 119.945 120.400 -0.116 0.000 2.162 274 D HA -0.065 4.576 4.640 0.002 0.000 0.205 274 D C 1.160 177.339 176.300 -0.202 0.000 0.964 274 D CA 0.537 54.458 54.000 -0.131 0.000 0.847 274 D CB -0.071 40.665 40.800 -0.107 0.000 0.988 274 D HN -0.032 nan 8.370 nan 0.000 0.480 275 R N 0.777 121.062 120.500 -0.358 0.000 2.438 275 R HA 0.302 4.643 4.340 0.002 0.000 0.287 275 R C -0.590 175.591 176.300 -0.198 0.000 1.077 275 R CA 0.295 56.157 56.100 -0.397 0.000 1.034 275 R CB 0.165 29.981 30.300 -0.807 0.000 0.993 275 R HN -0.107 nan 8.270 nan 0.000 0.459 276 M N 3.645 123.165 119.600 -0.134 0.000 2.393 276 M HA 0.394 4.876 4.480 0.002 0.000 0.299 276 M C -0.930 175.339 176.300 -0.052 0.000 1.103 276 M CA -0.936 54.324 55.300 -0.067 0.000 0.910 276 M CB 2.509 35.077 32.600 -0.054 0.000 1.659 276 M HN 0.449 nan 8.290 nan 0.000 0.445 277 Q N 1.672 121.475 119.800 0.005 0.000 2.379 277 Q HA 0.480 4.822 4.340 0.002 0.000 0.278 277 Q C -0.762 175.313 176.000 0.125 0.000 1.068 277 Q CA -0.454 55.327 55.803 -0.037 0.000 0.816 277 Q CB 2.425 31.164 28.738 0.001 0.000 1.387 277 Q HN 0.785 nan 8.270 nan 0.000 0.413 278 F N 0.778 120.715 119.950 -0.023 0.000 3.084 278 F HA -0.289 4.239 4.527 0.002 0.000 0.286 278 F C 1.173 176.960 175.800 -0.022 0.000 0.855 278 F CA 1.433 59.421 58.000 -0.020 0.000 1.091 278 F CB -1.847 37.142 39.000 -0.019 0.000 1.177 278 F HN 0.920 nan 8.300 nan 0.000 0.542 279 G N -1.905 106.939 108.800 0.073 0.000 2.579 279 G HA2 -0.210 3.751 3.960 0.002 0.000 0.222 279 G HA3 -0.210 3.751 3.960 0.002 0.000 0.222 279 G C 0.239 175.159 174.900 0.033 0.000 1.201 279 G CA 0.303 45.429 45.100 0.044 0.000 0.710 279 G HN 1.451 nan 8.290 nan 0.000 0.516 280 V N -0.638 119.309 119.914 0.054 0.000 3.234 280 V HA 0.859 4.981 4.120 0.002 0.000 0.317 280 V C -2.049 174.055 176.094 0.017 0.000 1.081 280 V CA -1.792 60.523 62.300 0.026 0.000 1.037 280 V CB 1.535 33.371 31.823 0.021 0.000 1.148 280 V HN 0.391 nan 8.190 nan 0.000 0.453 281 P HA 0.265 nan 4.420 nan 0.000 0.275 281 P C 1.006 178.298 177.300 -0.013 0.000 1.228 281 P CA -0.286 62.797 63.100 -0.027 0.000 0.786 281 P CB 1.179 32.854 31.700 -0.042 0.000 0.927 282 L N 2.169 123.382 121.223 -0.018 0.000 2.081 282 L HA -0.241 4.100 4.340 0.002 0.000 0.212 282 L C 2.486 179.350 176.870 -0.010 0.000 1.080 282 L CA 2.047 56.891 54.840 0.008 0.000 0.754 282 L CB -1.121 40.950 42.059 0.021 0.000 0.893 282 L HN 0.408 nan 8.230 nan 0.000 0.433 283 A N -0.687 122.115 122.820 -0.031 0.000 2.225 283 A HA -0.178 4.143 4.320 0.002 0.000 0.215 283 A C 2.334 179.892 177.584 -0.045 0.000 1.164 283 A CA 1.037 53.046 52.037 -0.047 0.000 0.710 283 A CB -0.461 18.498 19.000 -0.068 0.000 0.780 283 A HN 0.214 nan 8.150 nan 0.000 0.473 284 R N 0.560 121.041 120.500 -0.033 0.000 2.246 284 R HA 0.052 4.393 4.340 0.002 0.000 0.199 284 R C -0.503 175.775 176.300 -0.037 0.000 0.984 284 R CA 0.154 56.235 56.100 -0.032 0.000 1.015 284 R CB -0.305 29.981 30.300 -0.022 0.000 0.930 284 R HN 0.520 nan 8.270 nan 0.000 0.475 285 N N 1.423 120.101 118.700 -0.037 0.000 2.514 285 N HA 0.022 4.763 4.740 0.002 0.000 0.277 285 N C 0.780 176.262 175.510 -0.047 0.000 1.126 285 N CA -0.059 52.963 53.050 -0.048 0.000 0.978 285 N CB 1.200 39.657 38.487 -0.050 0.000 1.106 285 N HN 0.111 nan 8.380 nan 0.000 0.461 286 Q N 0.730 120.500 119.800 -0.050 0.000 2.096 286 Q HA -0.139 4.202 4.340 0.002 0.000 0.204 286 Q C 1.370 177.345 176.000 -0.042 0.000 0.982 286 Q CA 1.243 57.018 55.803 -0.046 0.000 0.850 286 Q CB 0.004 28.714 28.738 -0.046 0.000 0.901 286 Q HN 0.437 nan 8.270 nan 0.000 0.422 287 L N 0.384 121.582 121.223 -0.043 0.000 2.042 287 L HA -0.208 4.133 4.340 0.002 0.000 0.210 287 L C 2.132 178.983 176.870 -0.031 0.000 1.076 287 L CA 1.462 56.280 54.840 -0.036 0.000 0.749 287 L CB -0.694 41.343 42.059 -0.036 0.000 0.893 287 L HN 0.287 nan 8.230 nan 0.000 0.432 288 I N -0.859 119.693 120.570 -0.030 0.000 2.202 288 I HA -0.272 3.899 4.170 0.002 0.000 0.242 288 I C 2.496 178.590 176.117 -0.039 0.000 1.091 288 I CA 1.205 62.489 61.300 -0.026 0.000 1.368 288 I CB -1.075 36.913 38.000 -0.019 0.000 1.058 288 I HN 0.438 nan 8.210 nan 0.000 0.410 289 Q N 0.377 120.149 119.800 -0.046 0.000 2.084 289 Q HA -0.255 4.087 4.340 0.002 0.000 0.202 289 Q C 2.254 178.226 176.000 -0.047 0.000 0.978 289 Q CA 1.564 57.334 55.803 -0.055 0.000 0.844 289 Q CB -0.210 28.495 28.738 -0.055 0.000 0.898 289 Q HN 0.450 nan 8.270 nan 0.000 0.426 290 K N 1.336 121.713 120.400 -0.039 0.000 2.097 290 K HA -0.182 4.140 4.320 0.002 0.000 0.206 290 K C 1.809 178.392 176.600 -0.028 0.000 1.049 290 K CA 1.259 57.527 56.287 -0.033 0.000 0.933 290 K CB 0.111 32.593 32.500 -0.030 0.000 0.717 290 K HN 0.032 nan 8.250 nan 0.000 0.442 291 K N 0.606 120.989 120.400 -0.029 0.000 2.026 291 K HA -0.107 4.215 4.320 0.002 0.000 0.208 291 K C 2.183 178.767 176.600 -0.026 0.000 1.048 291 K CA 1.537 57.809 56.287 -0.024 0.000 0.929 291 K CB -0.177 32.309 32.500 -0.024 0.000 0.713 291 K HN 0.157 nan 8.250 nan 0.000 0.439 292 L N 0.575 121.773 121.223 -0.042 0.000 2.079 292 L HA -0.219 4.123 4.340 0.002 0.000 0.210 292 L C 2.609 179.460 176.870 -0.031 0.000 1.081 292 L CA 1.139 55.945 54.840 -0.057 0.000 0.752 292 L CB -0.668 41.328 42.059 -0.105 0.000 0.896 292 L HN 0.239 nan 8.230 nan 0.000 0.433 293 A N -0.056 122.749 122.820 -0.025 0.000 1.877 293 A HA -0.236 4.085 4.320 0.002 0.000 0.216 293 A C 1.981 179.572 177.584 0.011 0.000 1.186 293 A CA 1.985 54.020 52.037 -0.004 0.000 0.620 293 A CB -0.544 18.447 19.000 -0.015 0.000 0.822 293 A HN 0.356 nan 8.150 nan 0.000 0.443 294 D N -0.343 120.058 120.400 0.001 0.000 2.144 294 D HA -0.147 4.494 4.640 0.002 0.000 0.199 294 D C 2.083 178.392 176.300 0.016 0.000 0.984 294 D CA 1.492 55.496 54.000 0.006 0.000 0.834 294 D CB -0.325 40.474 40.800 -0.002 0.000 0.955 294 D HN 0.531 nan 8.370 nan 0.000 0.465 295 M N -0.062 119.547 119.600 0.016 0.000 2.059 295 M HA -0.155 4.326 4.480 0.002 0.000 0.259 295 M C 2.261 178.591 176.300 0.050 0.000 1.072 295 M CA 0.931 56.247 55.300 0.028 0.000 1.117 295 M CB -0.403 32.211 32.600 0.022 0.000 1.320 295 M HN 0.015 nan 8.290 nan 0.000 0.408 296 L N 0.534 121.796 121.223 0.065 0.000 2.043 296 L HA -0.181 4.160 4.340 0.002 0.000 0.212 296 L C 2.305 179.234 176.870 0.097 0.000 1.075 296 L CA 2.090 56.994 54.840 0.107 0.000 0.752 296 L CB -1.127 41.020 42.059 0.147 0.000 0.891 296 L HN 0.285 nan 8.230 nan 0.000 0.432 297 T N -0.503 114.095 114.554 0.073 0.000 2.652 297 T HA -0.165 4.186 4.350 0.002 0.000 0.267 297 T C 1.737 176.466 174.700 0.048 0.000 1.039 297 T CA 1.622 63.758 62.100 0.060 0.000 1.153 297 T CB -0.221 68.669 68.868 0.036 0.000 0.863 297 T HN 0.353 nan 8.240 nan 0.000 0.428 298 E N 0.764 120.985 120.200 0.035 0.000 2.072 298 E HA -0.006 4.346 4.350 0.002 0.000 0.191 298 E C 2.303 178.914 176.600 0.019 0.000 0.985 298 E CA 0.659 57.072 56.400 0.021 0.000 0.801 298 E CB -0.426 29.284 29.700 0.015 0.000 0.750 298 E HN 0.524 nan 8.360 nan 0.000 0.452 299 I N 0.938 121.528 120.570 0.033 0.000 2.163 299 I HA -0.274 3.898 4.170 0.002 0.000 0.243 299 I C 2.308 178.438 176.117 0.021 0.000 1.085 299 I CA 1.405 62.720 61.300 0.026 0.000 1.347 299 I CB -0.576 37.459 38.000 0.058 0.000 1.044 299 I HN 0.081 nan 8.210 nan 0.000 0.408 300 T N 1.655 116.249 114.554 0.066 0.000 2.684 300 T HA -0.164 4.188 4.350 0.002 0.000 0.267 300 T C 1.962 176.740 174.700 0.131 0.000 1.036 300 T CA 1.387 63.559 62.100 0.120 0.000 1.148 300 T CB -0.438 68.519 68.868 0.149 0.000 0.863 300 T HN 0.243 nan 8.240 nan 0.000 0.436 301 L N 0.629 121.893 121.223 0.069 0.000 2.042 301 L HA -0.058 4.284 4.340 0.002 0.000 0.210 301 L C 3.024 179.890 176.870 -0.007 0.000 1.076 301 L CA 1.476 56.340 54.840 0.041 0.000 0.749 301 L CB -1.096 40.971 42.059 0.014 0.000 0.893 301 L HN 0.368 nan 8.230 nan 0.000 0.432 302 G N -0.122 108.646 108.800 -0.054 0.000 2.402 302 G HA2 -0.184 3.777 3.960 0.002 0.000 0.216 302 G HA3 -0.184 3.777 3.960 0.002 0.000 0.216 302 G C 1.669 176.412 174.900 -0.262 0.000 1.162 302 G CA 0.341 45.356 45.100 -0.142 0.000 0.777 302 G HN 0.173 nan 8.290 nan 0.000 0.539 303 L N -0.270 120.804 121.223 -0.248 0.000 1.989 303 L HA -0.128 4.214 4.340 0.002 0.000 0.211 303 L C 2.800 179.377 176.870 -0.488 0.000 1.071 303 L CA 1.352 55.938 54.840 -0.425 0.000 0.749 303 L CB -0.427 41.435 42.059 -0.328 0.000 0.890 303 L HN 0.310 nan 8.230 nan 0.000 0.431 304 H N -1.139 117.838 119.070 -0.156 0.000 2.495 304 H HA -0.017 4.540 4.556 0.002 0.000 0.287 304 H C 2.127 177.391 175.328 -0.107 0.000 1.033 304 H CA 1.082 57.074 56.048 -0.094 0.000 1.307 304 H CB 0.161 29.900 29.762 -0.039 0.000 1.401 304 H HN 0.398 nan 8.280 nan 0.000 0.555 305 A N 0.407 123.185 122.820 -0.069 0.000 1.872 305 A HA -0.118 4.203 4.320 0.002 0.000 0.214 305 A C 2.735 180.227 177.584 -0.153 0.000 1.187 305 A CA 1.008 52.998 52.037 -0.079 0.000 0.614 305 A CB -1.007 17.938 19.000 -0.092 0.000 0.826 305 A HN 0.430 nan 8.150 nan 0.000 0.442 306 C N -1.146 117.923 119.300 -0.385 0.000 2.413 306 C HA -0.110 4.351 4.460 0.002 0.000 0.276 306 C C 2.558 177.438 174.990 -0.185 0.000 1.248 306 C CA 1.268 59.916 59.018 -0.617 0.000 1.742 306 C CB -1.445 25.261 27.740 -1.724 0.000 2.017 306 C HN 0.687 nan 8.230 nan 0.000 0.481 307 L N 1.191 122.332 121.223 -0.136 0.000 1.990 307 L HA -0.210 4.131 4.340 0.002 0.000 0.213 307 L C 2.621 179.629 176.870 0.230 0.000 1.072 307 L CA 2.485 57.480 54.840 0.258 0.000 0.755 307 L CB -1.019 41.124 42.059 0.141 0.000 0.889 307 L HN 0.343 nan 8.230 nan 0.000 0.432 308 Q N -0.571 119.304 119.800 0.125 0.000 2.045 308 Q HA -0.275 4.066 4.340 0.002 0.000 0.206 308 Q C 2.171 178.254 176.000 0.138 0.000 0.991 308 Q CA 2.640 58.510 55.803 0.113 0.000 0.851 308 Q CB -0.875 27.906 28.738 0.072 0.000 0.911 308 Q HN 0.524 nan 8.270 nan 0.000 0.418 309 L N -0.057 121.260 121.223 0.156 0.000 2.042 309 L HA -0.048 4.293 4.340 0.002 0.000 0.210 309 L C 2.123 179.151 176.870 0.262 0.000 1.076 309 L CA 2.508 57.468 54.840 0.200 0.000 0.749 309 L CB -1.196 41.009 42.059 0.243 0.000 0.893 309 L HN 0.375 nan 8.230 nan 0.000 0.432 310 G N -0.925 108.141 108.800 0.444 0.000 2.440 310 G HA2 -0.263 3.698 3.960 0.002 0.000 0.218 310 G HA3 -0.263 3.698 3.960 0.002 0.000 0.218 310 G C 1.641 176.638 174.900 0.162 0.000 1.154 310 G CA 0.623 45.961 45.100 0.396 0.000 0.767 310 G HN 0.277 nan 8.290 nan 0.000 0.552 311 R N 0.079 120.675 120.500 0.161 0.000 2.092 311 R HA 0.136 4.478 4.340 0.002 0.000 0.231 311 R C 2.643 178.980 176.300 0.061 0.000 1.119 311 R CA 0.458 56.616 56.100 0.096 0.000 0.970 311 R CB -1.043 29.315 30.300 0.097 0.000 0.864 311 R HN 0.400 nan 8.270 nan 0.000 0.440 312 L N 0.662 121.925 121.223 0.066 0.000 2.141 312 L HA -0.103 4.238 4.340 0.002 0.000 0.209 312 L C 2.642 179.521 176.870 0.015 0.000 1.094 312 L CA 1.144 56.008 54.840 0.041 0.000 0.763 312 L CB -0.309 41.779 42.059 0.048 0.000 0.908 312 L HN 0.167 nan 8.230 nan 0.000 0.437 313 K N 0.084 120.479 120.400 -0.009 0.000 2.001 313 K HA -0.178 4.144 4.320 0.002 0.000 0.208 313 K C 1.570 178.139 176.600 -0.052 0.000 1.048 313 K CA 1.475 57.719 56.287 -0.072 0.000 0.932 313 K CB 0.032 32.397 32.500 -0.225 0.000 0.715 313 K HN 0.220 nan 8.250 nan 0.000 0.437 314 D N 0.749 121.128 120.400 -0.035 0.000 2.309 314 D HA -0.136 4.505 4.640 0.002 0.000 0.212 314 D C 1.269 177.568 176.300 -0.001 0.000 0.968 314 D CA 1.096 55.086 54.000 -0.018 0.000 0.882 314 D CB 0.150 40.948 40.800 -0.003 0.000 0.918 314 D HN 0.367 nan 8.370 nan 0.000 0.503 315 Q N -0.017 119.786 119.800 0.005 0.000 2.360 315 Q HA 0.001 4.342 4.340 0.002 0.000 0.202 315 Q C -0.412 175.595 176.000 0.011 0.000 0.915 315 Q CA -0.145 55.664 55.803 0.011 0.000 0.943 315 Q CB 0.715 29.463 28.738 0.018 0.000 1.064 315 Q HN 0.002 nan 8.270 nan 0.000 0.511 316 D N 0.270 120.673 120.400 0.005 0.000 2.723 316 D HA -0.166 4.475 4.640 0.002 0.000 0.236 316 D C 0.017 176.325 176.300 0.014 0.000 1.138 316 D CA 0.983 54.989 54.000 0.010 0.000 0.676 316 D CB -0.567 40.242 40.800 0.016 0.000 1.069 316 D HN 0.172 nan 8.370 nan 0.000 0.430 317 K N -0.874 119.533 120.400 0.012 0.000 2.477 317 K HA 0.385 4.706 4.320 0.002 0.000 0.208 317 K C 0.086 176.697 176.600 0.019 0.000 1.117 317 K CA 0.366 56.664 56.287 0.017 0.000 1.039 317 K CB 1.145 33.657 32.500 0.020 0.000 0.937 317 K HN 0.202 nan 8.250 nan 0.000 0.570 318 A N 0.850 123.678 122.820 0.013 0.000 2.328 318 A HA 0.733 5.054 4.320 0.002 0.000 0.284 318 A C -0.225 177.371 177.584 0.021 0.000 1.160 318 A CA -0.390 51.657 52.037 0.017 0.000 0.818 318 A CB 0.514 19.514 19.000 -0.001 0.000 1.087 318 A HN 0.240 nan 8.150 nan 0.000 0.504 319 A N 3.892 126.728 122.820 0.027 0.000 2.320 319 A HA 0.746 5.068 4.320 0.002 0.000 0.334 319 A C -1.751 175.852 177.584 0.031 0.000 1.147 319 A CA -1.843 50.210 52.037 0.027 0.000 0.820 319 A CB 0.600 19.615 19.000 0.024 0.000 1.218 319 A HN 0.519 nan 8.150 nan 0.000 0.482 320 P HA -0.212 nan 4.420 nan 0.000 0.216 320 P C 0.813 178.133 177.300 0.034 0.000 1.154 320 P CA 1.768 64.886 63.100 0.030 0.000 0.865 320 P CB 0.250 31.955 31.700 0.008 0.000 0.789 321 E N -1.195 119.021 120.200 0.028 0.000 2.085 321 E HA -0.175 4.177 4.350 0.002 0.000 0.194 321 E C 2.032 178.646 176.600 0.025 0.000 0.994 321 E CA 1.341 57.760 56.400 0.030 0.000 0.801 321 E CB -0.935 28.779 29.700 0.024 0.000 0.743 321 E HN 0.267 nan 8.360 nan 0.000 0.453 322 M N -0.152 119.464 119.600 0.026 0.000 2.106 322 M HA -0.198 4.283 4.480 0.002 0.000 0.259 322 M C 2.133 178.447 176.300 0.023 0.000 1.068 322 M CA 1.238 56.553 55.300 0.025 0.000 1.100 322 M CB -0.353 32.269 32.600 0.038 0.000 1.351 322 M HN 0.038 nan 8.290 nan 0.000 0.404 323 V N -0.864 119.074 119.914 0.041 0.000 2.453 323 V HA -0.193 3.928 4.120 0.002 0.000 0.247 323 V C 2.351 178.423 176.094 -0.038 0.000 1.048 323 V CA 1.790 64.115 62.300 0.041 0.000 1.049 323 V CB -0.519 31.355 31.823 0.085 0.000 0.672 323 V HN 0.412 nan 8.190 nan 0.000 0.457 324 S N -0.115 115.578 115.700 -0.011 0.000 2.382 324 S HA -0.173 4.299 4.470 0.002 0.000 0.228 324 S C 1.913 176.426 174.600 -0.146 0.000 1.027 324 S CA 1.765 59.935 58.200 -0.050 0.000 0.991 324 S CB -0.371 62.934 63.200 0.175 0.000 0.823 324 S HN 0.532 nan 8.310 nan 0.000 0.469 325 L N 1.045 122.225 121.223 -0.071 0.000 2.017 325 L HA -0.078 4.263 4.340 0.002 0.000 0.208 325 L C 1.964 178.763 176.870 -0.117 0.000 1.073 325 L CA 1.455 56.248 54.840 -0.079 0.000 0.745 325 L CB -0.191 41.844 42.059 -0.039 0.000 0.894 325 L HN 0.309 nan 8.230 nan 0.000 0.432 326 L N -0.570 120.585 121.223 -0.113 0.000 2.179 326 L HA -0.134 4.208 4.340 0.002 0.000 0.208 326 L C 2.643 179.406 176.870 -0.178 0.000 1.096 326 L CA 0.559 55.316 54.840 -0.138 0.000 0.779 326 L CB -0.624 41.353 42.059 -0.135 0.000 0.922 326 L HN 0.260 nan 8.230 nan 0.000 0.443 327 K N 1.273 121.542 120.400 -0.218 0.000 2.025 327 K HA -0.209 4.112 4.320 0.002 0.000 0.207 327 K C 2.188 178.608 176.600 -0.299 0.000 1.049 327 K CA 1.519 57.650 56.287 -0.259 0.000 0.933 327 K CB -0.110 32.183 32.500 -0.345 0.000 0.714 327 K HN 0.169 nan 8.250 nan 0.000 0.438 328 R N 0.700 120.952 120.500 -0.413 0.000 2.070 328 R HA -0.178 4.163 4.340 0.002 0.000 0.233 328 R C 2.177 178.306 176.300 -0.285 0.000 1.137 328 R CA 2.101 57.947 56.100 -0.424 0.000 0.945 328 R CB -0.411 29.634 30.300 -0.425 0.000 0.845 328 R HN 0.227 nan 8.270 nan 0.000 0.430 329 N N 0.256 118.847 118.700 -0.181 0.000 2.006 329 N HA -0.195 4.547 4.740 0.002 0.000 0.196 329 N C 1.303 176.790 175.510 -0.040 0.000 1.057 329 N CA 2.527 55.533 53.050 -0.073 0.000 0.853 329 N CB -0.375 38.069 38.487 -0.072 0.000 1.051 329 N HN 0.371 nan 8.380 nan 0.000 0.423 330 N N -0.862 117.790 118.700 -0.080 0.000 2.137 330 N HA -0.173 4.568 4.740 0.002 0.000 0.190 330 N C 1.698 177.191 175.510 -0.029 0.000 1.017 330 N CA 1.336 54.345 53.050 -0.067 0.000 0.859 330 N CB -0.275 38.142 38.487 -0.117 0.000 1.002 330 N HN 0.352 nan 8.380 nan 0.000 0.428 331 C N 0.254 119.538 119.300 -0.026 0.000 2.440 331 C HA -0.011 4.450 4.460 0.002 0.000 0.278 331 C C 2.854 177.882 174.990 0.063 0.000 1.295 331 C CA 0.672 59.697 59.018 0.011 0.000 1.738 331 C CB -1.410 26.334 27.740 0.007 0.000 1.987 331 C HN 0.583 nan 8.230 nan 0.000 0.492 332 G N 0.370 109.253 108.800 0.139 0.000 2.414 332 G HA2 -0.180 3.781 3.960 0.002 0.000 0.215 332 G HA3 -0.180 3.781 3.960 0.002 0.000 0.215 332 G C 1.613 176.549 174.900 0.060 0.000 1.188 332 G CA 0.851 46.049 45.100 0.164 0.000 0.783 332 G HN 0.409 nan 8.290 nan 0.000 0.537 333 K N 0.910 121.342 120.400 0.053 0.000 2.063 333 K HA 0.090 4.412 4.320 0.002 0.000 0.208 333 K C 2.797 179.408 176.600 0.018 0.000 1.048 333 K CA 1.251 57.552 56.287 0.025 0.000 0.928 333 K CB -0.639 31.870 32.500 0.015 0.000 0.713 333 K HN 0.237 nan 8.250 nan 0.000 0.442 334 A N 0.700 123.532 122.820 0.019 0.000 1.908 334 A HA -0.195 4.127 4.320 0.002 0.000 0.218 334 A C 2.190 179.790 177.584 0.027 0.000 1.181 334 A CA 1.502 53.553 52.037 0.024 0.000 0.627 334 A CB -0.738 18.276 19.000 0.024 0.000 0.818 334 A HN 0.264 nan 8.150 nan 0.000 0.445 335 L N -0.498 120.737 121.223 0.019 0.000 1.989 335 L HA -0.235 4.106 4.340 0.002 0.000 0.211 335 L C 2.213 179.087 176.870 0.007 0.000 1.071 335 L CA 1.969 56.815 54.840 0.010 0.000 0.749 335 L CB -0.623 41.432 42.059 -0.006 0.000 0.890 335 L HN 0.419 nan 8.230 nan 0.000 0.431 336 D N -0.075 120.325 120.400 -0.000 0.000 2.149 336 D HA -0.199 4.443 4.640 0.002 0.000 0.198 336 D C 2.183 178.485 176.300 0.004 0.000 0.990 336 D CA 1.398 55.395 54.000 -0.004 0.000 0.839 336 D CB -0.089 40.706 40.800 -0.009 0.000 0.948 336 D HN 0.391 nan 8.370 nan 0.000 0.460 337 I N 1.362 121.940 120.570 0.013 0.000 2.179 337 I HA -0.254 3.917 4.170 0.002 0.000 0.242 337 I C 2.624 178.755 176.117 0.024 0.000 1.088 337 I CA 1.035 62.346 61.300 0.019 0.000 1.357 337 I CB -0.258 37.759 38.000 0.028 0.000 1.051 337 I HN -0.086 nan 8.210 nan 0.000 0.409 338 A N 1.040 123.882 122.820 0.037 0.000 1.883 338 A HA -0.244 4.077 4.320 0.002 0.000 0.217 338 A C 2.388 179.994 177.584 0.036 0.000 1.186 338 A CA 1.810 53.880 52.037 0.055 0.000 0.624 338 A CB -0.685 18.363 19.000 0.080 0.000 0.822 338 A HN 0.333 nan 8.150 nan 0.000 0.444 339 R N -1.011 119.500 120.500 0.019 0.000 2.096 339 R HA -0.119 4.223 4.340 0.002 0.000 0.235 339 R C 2.419 178.715 176.300 -0.005 0.000 1.127 339 R CA 1.364 57.466 56.100 0.004 0.000 0.968 339 R CB -0.257 30.039 30.300 -0.006 0.000 0.861 339 R HN 0.535 nan 8.270 nan 0.000 0.440 340 Q N 0.141 119.939 119.800 -0.005 0.000 2.119 340 Q HA -0.033 4.308 4.340 0.002 0.000 0.201 340 Q C 2.210 178.200 176.000 -0.017 0.000 0.972 340 Q CA 1.541 57.337 55.803 -0.012 0.000 0.847 340 Q CB -0.177 28.556 28.738 -0.009 0.000 0.903 340 Q HN 0.344 nan 8.270 nan 0.000 0.433 341 A N 1.359 124.173 122.820 -0.009 0.000 1.883 341 A HA -0.209 4.112 4.320 0.002 0.000 0.217 341 A C 2.177 179.734 177.584 -0.044 0.000 1.186 341 A CA 1.474 53.501 52.037 -0.018 0.000 0.624 341 A CB -0.465 18.541 19.000 0.010 0.000 0.822 341 A HN 0.118 nan 8.150 nan 0.000 0.444 342 R N 0.291 120.776 120.500 -0.025 0.000 2.083 342 R HA -0.173 4.168 4.340 0.002 0.000 0.237 342 R C 1.884 178.140 176.300 -0.073 0.000 1.137 342 R CA 2.053 58.127 56.100 -0.043 0.000 0.951 342 R CB -0.963 29.329 30.300 -0.014 0.000 0.851 342 R HN 0.697 nan 8.270 nan 0.000 0.434 343 D N -0.148 120.222 120.400 -0.050 0.000 2.178 343 D HA -0.153 4.489 4.640 0.002 0.000 0.201 343 D C 1.799 178.067 176.300 -0.053 0.000 0.980 343 D CA 1.038 55.010 54.000 -0.047 0.000 0.842 343 D CB 0.111 40.893 40.800 -0.029 0.000 0.948 343 D HN 0.282 nan 8.370 nan 0.000 0.472 344 M N -0.032 119.533 119.600 -0.059 0.000 2.394 344 M HA -0.035 4.446 4.480 0.002 0.000 0.264 344 M C 1.941 178.181 176.300 -0.099 0.000 1.073 344 M CA 0.593 55.867 55.300 -0.043 0.000 1.111 344 M CB 0.168 32.754 32.600 -0.024 0.000 1.401 344 M HN 0.033 nan 8.290 nan 0.000 0.448 345 L N -0.293 120.765 121.223 -0.277 0.000 2.591 345 L HA 0.180 4.521 4.340 0.002 0.000 0.228 345 L C 1.364 178.024 176.870 -0.349 0.000 1.133 345 L CA 0.092 54.542 54.840 -0.650 0.000 0.880 345 L CB -1.296 40.262 42.059 -0.836 0.000 1.033 345 L HN 0.506 nan 8.230 nan 0.000 0.450 346 G N 0.924 109.629 108.800 -0.157 0.000 2.566 346 G HA2 -0.363 3.598 3.960 0.002 0.000 0.280 346 G HA3 -0.363 3.598 3.960 0.002 0.000 0.280 346 G C 0.930 175.758 174.900 -0.119 0.000 1.225 346 G CA 0.028 45.076 45.100 -0.086 0.000 0.966 346 G HN 0.319 nan 8.290 nan 0.000 0.560 347 G N -0.092 108.658 108.800 -0.084 0.000 2.469 347 G HA2 -0.283 3.678 3.960 0.002 0.000 0.219 347 G HA3 -0.283 3.678 3.960 0.002 0.000 0.219 347 G C 1.583 176.402 174.900 -0.135 0.000 1.150 347 G CA 1.761 46.812 45.100 -0.082 0.000 0.763 347 G HN 0.755 nan 8.290 nan 0.000 0.561 348 N N 1.214 119.772 118.700 -0.236 0.000 2.205 348 N HA -0.109 4.632 4.740 0.002 0.000 0.186 348 N C 2.316 177.574 175.510 -0.420 0.000 1.015 348 N CA 1.258 54.036 53.050 -0.453 0.000 0.862 348 N CB -0.830 37.093 38.487 -0.940 0.000 0.986 348 N HN 0.329 nan 8.380 nan 0.000 0.429 349 G N 1.512 110.102 108.800 -0.350 0.000 2.499 349 G HA2 -0.204 3.758 3.960 0.002 0.000 0.221 349 G HA3 -0.204 3.758 3.960 0.002 0.000 0.221 349 G C 1.409 176.260 174.900 -0.082 0.000 1.109 349 G CA 0.731 45.702 45.100 -0.214 0.000 0.749 349 G HN 0.559 nan 8.290 nan 0.000 0.568 350 I N -1.543 118.988 120.570 -0.065 0.000 3.793 350 I HA 0.359 4.531 4.170 0.002 0.000 0.315 350 I C 0.747 176.874 176.117 0.018 0.000 1.275 350 I CA -0.215 61.074 61.300 -0.018 0.000 1.214 350 I CB 0.341 38.327 38.000 -0.024 0.000 1.018 350 I HN 0.020 nan 8.210 nan 0.000 0.439 351 S N 2.297 118.025 115.700 0.047 0.000 2.457 351 S HA 0.146 4.618 4.470 0.002 0.000 0.289 351 S C 0.944 175.600 174.600 0.094 0.000 1.163 351 S CA -0.395 57.864 58.200 0.099 0.000 1.078 351 S CB 0.822 64.138 63.200 0.193 0.000 0.987 351 S HN 0.535 nan 8.310 nan 0.000 0.482 352 D N 3.563 123.985 120.400 0.036 0.000 2.309 352 D HA -0.160 4.481 4.640 0.002 0.000 0.212 352 D C 1.204 177.394 176.300 -0.185 0.000 0.968 352 D CA 0.869 54.856 54.000 -0.021 0.000 0.882 352 D CB -0.175 40.624 40.800 -0.001 0.000 0.918 352 D HN 0.648 nan 8.370 nan 0.000 0.503 353 E N -0.895 119.223 120.200 -0.136 0.000 2.267 353 E HA -0.164 4.187 4.350 0.002 0.000 0.197 353 E C 0.646 176.915 176.600 -0.553 0.000 0.998 353 E CA 0.856 57.075 56.400 -0.301 0.000 0.830 353 E CB -0.273 29.319 29.700 -0.180 0.000 0.751 353 E HN 0.540 nan 8.360 nan 0.000 0.491 354 Y N -1.494 118.655 120.300 -0.252 0.000 2.467 354 Y HA 0.141 4.692 4.550 0.002 0.000 0.250 354 Y C 0.815 176.729 175.900 0.023 0.000 1.155 354 Y CA 0.371 58.403 58.100 -0.114 0.000 1.249 354 Y CB 0.416 38.842 38.460 -0.056 0.000 1.146 354 Y HN 0.125 nan 8.280 nan 0.000 0.524 355 H N -3.291 115.926 119.070 0.244 0.000 5.083 355 H HA -0.290 4.268 4.556 0.002 0.000 0.082 355 H C 1.960 177.476 175.328 0.312 0.000 0.560 355 H CA 1.641 57.834 56.048 0.242 0.000 1.129 355 H CB -1.598 28.342 29.762 0.298 0.000 0.554 355 H HN 0.263 nan 8.280 nan 0.000 0.676 356 V N 1.591 121.766 119.914 0.436 0.000 2.317 356 V HA -0.262 3.860 4.120 0.002 0.000 0.251 356 V C 2.699 178.927 176.094 0.224 0.000 1.065 356 V CA 2.305 64.802 62.300 0.327 0.000 1.049 356 V CB -0.756 31.177 31.823 0.182 0.000 0.651 356 V HN 0.302 nan 8.190 nan 0.000 0.450 357 I N 0.104 120.764 120.570 0.148 0.000 2.264 357 I HA -0.251 3.920 4.170 0.002 0.000 0.248 357 I C 2.580 178.750 176.117 0.089 0.000 1.111 357 I CA 1.917 63.271 61.300 0.091 0.000 1.382 357 I CB -0.470 37.566 38.000 0.061 0.000 1.060 357 I HN 0.220 nan 8.210 nan 0.000 0.418 358 R N -0.953 119.604 120.500 0.094 0.000 2.075 358 R HA -0.212 4.129 4.340 0.002 0.000 0.232 358 R C 2.309 178.575 176.300 -0.057 0.000 1.126 358 R CA 1.840 57.943 56.100 0.004 0.000 0.963 358 R CB -0.415 29.859 30.300 -0.043 0.000 0.858 358 R HN 0.458 nan 8.270 nan 0.000 0.435 359 H N -0.265 118.810 119.070 0.009 0.000 2.326 359 H HA 0.031 4.589 4.556 0.002 0.000 0.301 359 H C 1.985 177.315 175.328 0.004 0.000 1.081 359 H CA 1.849 57.893 56.048 -0.006 0.000 1.334 359 H CB -0.121 29.660 29.762 0.031 0.000 1.385 359 H HN 0.415 nan 8.280 nan 0.000 0.504 360 A N 0.565 123.470 122.820 0.142 0.000 1.908 360 A HA -0.248 4.073 4.320 0.002 0.000 0.218 360 A C 2.289 179.891 177.584 0.030 0.000 1.181 360 A CA 2.037 54.117 52.037 0.072 0.000 0.627 360 A CB -0.647 18.386 19.000 0.055 0.000 0.818 360 A HN 0.352 nan 8.150 nan 0.000 0.445 361 M N -0.792 118.823 119.600 0.026 0.000 2.175 361 M HA -0.129 4.352 4.480 0.002 0.000 0.264 361 M C 1.915 178.202 176.300 -0.020 0.000 1.063 361 M CA 1.562 56.869 55.300 0.013 0.000 1.119 361 M CB -0.446 32.181 32.600 0.045 0.000 1.377 361 M HN 0.547 nan 8.290 nan 0.000 0.415 362 N N 0.366 119.038 118.700 -0.046 0.000 2.106 362 N HA -0.089 4.652 4.740 0.002 0.000 0.188 362 N C 1.538 176.988 175.510 -0.100 0.000 1.029 362 N CA 0.970 53.967 53.050 -0.088 0.000 0.848 362 N CB -0.133 38.273 38.487 -0.134 0.000 1.007 362 N HN 0.283 nan 8.380 nan 0.000 0.423 363 L N 0.795 121.985 121.223 -0.056 0.000 2.450 363 L HA -0.119 4.222 4.340 0.002 0.000 0.224 363 L C 2.172 178.990 176.870 -0.087 0.000 1.149 363 L CA 0.664 55.469 54.840 -0.058 0.000 0.816 363 L CB -0.262 41.798 42.059 0.001 0.000 0.932 363 L HN 0.221 nan 8.230 nan 0.000 0.449 364 E N 0.841 120.991 120.200 -0.084 0.000 2.047 364 E HA -0.163 4.188 4.350 0.002 0.000 0.191 364 E C 2.242 178.752 176.600 -0.151 0.000 0.987 364 E CA 1.510 57.857 56.400 -0.088 0.000 0.799 364 E CB -0.047 29.617 29.700 -0.060 0.000 0.752 364 E HN 0.356 nan 8.360 nan 0.000 0.449 365 A N -0.113 122.583 122.820 -0.207 0.000 1.929 365 A HA -0.080 4.241 4.320 0.002 0.000 0.216 365 A C 2.423 179.644 177.584 -0.604 0.000 1.176 365 A CA 1.338 53.176 52.037 -0.332 0.000 0.628 365 A CB -0.596 18.229 19.000 -0.292 0.000 0.816 365 A HN 0.185 nan 8.150 nan 0.000 0.444 366 V N 1.040 120.598 119.914 -0.594 0.000 2.332 366 V HA -0.286 3.835 4.120 0.002 0.000 0.248 366 V C 2.277 178.170 176.094 -0.336 0.000 1.055 366 V CA 2.139 64.018 62.300 -0.701 0.000 1.038 366 V CB -1.031 30.616 31.823 -0.293 0.000 0.651 366 V HN 0.750 nan 8.190 nan 0.000 0.450 367 N N -0.728 117.871 118.700 -0.168 0.000 2.520 367 N HA -0.124 4.618 4.740 0.002 0.000 0.185 367 N C 1.531 177.049 175.510 0.012 0.000 1.068 367 N CA 1.376 54.412 53.050 -0.023 0.000 0.911 367 N CB 0.226 38.722 38.487 0.014 0.000 0.961 367 N HN 0.525 nan 8.380 nan 0.000 0.446 368 T N -0.671 113.838 114.554 -0.075 0.000 2.988 368 T HA 0.032 4.383 4.350 0.002 0.000 0.240 368 T C 0.605 175.359 174.700 0.090 0.000 1.014 368 T CA 0.047 62.136 62.100 -0.018 0.000 1.155 368 T CB -0.106 68.702 68.868 -0.100 0.000 0.872 368 T HN 0.301 nan 8.240 nan 0.000 0.440 369 Y N 1.094 121.394 120.300 0.000 0.000 2.299 369 Y HA 0.403 4.954 4.550 0.002 0.000 0.335 369 Y C 0.303 176.246 175.900 0.072 0.000 1.287 369 Y CA -1.215 56.899 58.100 0.023 0.000 1.424 369 Y CB 0.436 38.904 38.460 0.013 0.000 1.326 369 Y HN 0.016 nan 8.280 nan 0.000 0.567 370 E N 0.530 120.899 120.200 0.281 0.000 2.513 370 E HA -0.163 4.189 4.350 0.002 0.000 0.257 370 E C 0.172 176.948 176.600 0.294 0.000 1.098 370 E CA 1.414 57.933 56.400 0.198 0.000 0.752 370 E CB -1.840 27.961 29.700 0.168 0.000 1.324 370 E HN 1.415 nan 8.360 nan 0.000 0.403 371 G N 0.217 109.121 108.800 0.174 0.000 3.409 371 G HA2 -0.117 3.844 3.960 0.002 0.000 0.686 371 G HA3 -0.117 3.844 3.960 0.002 0.000 0.686 371 G C 0.287 175.262 174.900 0.124 0.000 1.017 371 G CA 0.168 45.252 45.100 -0.025 0.000 0.854 371 G HN 0.675 nan 8.290 nan 0.000 0.508 372 T N 0.855 115.448 114.554 0.065 0.000 2.855 372 T HA 0.244 4.595 4.350 0.002 0.000 0.314 372 T C 1.440 176.261 174.700 0.201 0.000 1.077 372 T CA 0.564 62.740 62.100 0.126 0.000 1.095 372 T CB 1.125 70.042 68.868 0.081 0.000 0.987 372 T HN 0.775 nan 8.240 nan 0.000 0.546 373 H N 1.047 120.186 119.070 0.115 0.000 2.353 373 H HA -0.139 4.418 4.556 0.002 0.000 0.298 373 H C 1.470 176.856 175.328 0.097 0.000 1.103 373 H CA 2.539 58.653 56.048 0.111 0.000 1.293 373 H CB -0.100 29.689 29.762 0.045 0.000 1.372 373 H HN 0.714 nan 8.280 nan 0.000 0.501 374 D N 0.296 120.827 120.400 0.219 0.000 2.149 374 D HA -0.107 4.535 4.640 0.002 0.000 0.201 374 D C 2.478 178.814 176.300 0.061 0.000 0.972 374 D CA 0.255 54.333 54.000 0.130 0.000 0.835 374 D CB 0.082 40.932 40.800 0.083 0.000 0.966 374 D HN 0.317 nan 8.370 nan 0.000 0.476 375 I N 1.388 121.988 120.570 0.050 0.000 2.208 375 I HA -0.232 3.940 4.170 0.002 0.000 0.245 375 I C 2.146 178.261 176.117 -0.003 0.000 1.097 375 I CA 1.349 62.671 61.300 0.038 0.000 1.363 375 I CB -1.090 36.898 38.000 -0.019 0.000 1.051 375 I HN 0.158 nan 8.210 nan 0.000 0.413 376 H N 0.281 119.368 119.070 0.028 0.000 2.491 376 H HA 0.035 4.592 4.556 0.002 0.000 0.290 376 H C 2.119 177.425 175.328 -0.037 0.000 1.050 376 H CA 1.241 57.280 56.048 -0.015 0.000 1.309 376 H CB 0.174 29.886 29.762 -0.084 0.000 1.392 376 H HN 0.310 nan 8.280 nan 0.000 0.554 377 A N 0.841 123.694 122.820 0.054 0.000 1.898 377 A HA -0.046 4.276 4.320 0.002 0.000 0.214 377 A C 2.331 179.882 177.584 -0.055 0.000 1.183 377 A CA 0.422 52.461 52.037 0.002 0.000 0.622 377 A CB -0.283 18.724 19.000 0.013 0.000 0.824 377 A HN 0.151 nan 8.150 nan 0.000 0.444 378 L N 0.078 121.222 121.223 -0.131 0.000 2.131 378 L HA -0.109 4.233 4.340 0.002 0.000 0.210 378 L C 2.366 179.098 176.870 -0.230 0.000 1.092 378 L CA 1.384 55.994 54.840 -0.384 0.000 0.759 378 L CB -1.296 40.217 42.059 -0.909 0.000 0.903 378 L HN 0.398 nan 8.230 nan 0.000 0.435 379 I N -0.700 119.907 120.570 0.061 0.000 2.179 379 I HA -0.329 3.842 4.170 0.002 0.000 0.242 379 I C 2.491 178.652 176.117 0.073 0.000 1.088 379 I CA 1.097 62.509 61.300 0.186 0.000 1.357 379 I CB -0.180 37.908 38.000 0.147 0.000 1.051 379 I HN 0.184 nan 8.210 nan 0.000 0.409 380 L N 0.360 121.606 121.223 0.038 0.000 2.083 380 L HA -0.150 4.191 4.340 0.002 0.000 0.209 380 L C 2.648 179.515 176.870 -0.005 0.000 1.083 380 L CA 1.564 56.414 54.840 0.016 0.000 0.752 380 L CB -1.070 40.993 42.059 0.006 0.000 0.899 380 L HN 0.331 nan 8.230 nan 0.000 0.433 381 G N -0.513 108.265 108.800 -0.036 0.000 2.422 381 G HA2 -0.266 3.696 3.960 0.002 0.000 0.218 381 G HA3 -0.266 3.696 3.960 0.002 0.000 0.218 381 G C 1.759 176.633 174.900 -0.044 0.000 1.146 381 G CA 0.430 45.496 45.100 -0.056 0.000 0.769 381 G HN 0.240 nan 8.290 nan 0.000 0.547 382 R N 0.661 121.143 120.500 -0.030 0.000 2.092 382 R HA 0.042 4.383 4.340 0.002 0.000 0.231 382 R C 2.755 179.070 176.300 0.024 0.000 1.119 382 R CA 1.446 57.557 56.100 0.018 0.000 0.970 382 R CB -0.383 29.987 30.300 0.117 0.000 0.864 382 R HN 0.275 nan 8.270 nan 0.000 0.440 383 A N 1.095 123.930 122.820 0.024 0.000 1.898 383 A HA -0.070 4.251 4.320 0.002 0.000 0.216 383 A C 2.173 179.762 177.584 0.010 0.000 1.181 383 A CA 1.095 53.144 52.037 0.019 0.000 0.620 383 A CB -0.348 18.664 19.000 0.020 0.000 0.819 383 A HN 0.333 nan 8.150 nan 0.000 0.442 384 I N 0.020 120.591 120.570 0.002 0.000 2.252 384 I HA -0.181 3.990 4.170 0.002 0.000 0.245 384 I C 2.651 178.766 176.117 -0.003 0.000 1.102 384 I CA 1.844 63.142 61.300 -0.002 0.000 1.385 384 I CB -0.288 37.707 38.000 -0.008 0.000 1.064 384 I HN 0.552 nan 8.210 nan 0.000 0.414 385 T N -3.044 111.506 114.554 -0.007 0.000 3.023 385 T HA 0.280 4.632 4.350 0.002 0.000 0.249 385 T C 1.614 176.315 174.700 0.000 0.000 1.050 385 T CA 0.559 62.655 62.100 -0.006 0.000 1.088 385 T CB 0.679 69.538 68.868 -0.015 0.000 0.946 385 T HN 0.460 nan 8.240 nan 0.000 0.480 386 G N 1.437 110.241 108.800 0.006 0.000 2.159 386 G HA2 -0.173 3.788 3.960 0.002 0.000 0.256 386 G HA3 -0.173 3.788 3.960 0.002 0.000 0.256 386 G C -0.053 174.856 174.900 0.016 0.000 0.977 386 G CA 0.182 45.290 45.100 0.013 0.000 0.652 386 G HN 0.662 nan 8.290 nan 0.000 0.531 387 I N 0.899 121.475 120.570 0.010 0.000 2.436 387 I HA 0.329 4.500 4.170 0.002 0.000 0.289 387 I C 0.370 176.493 176.117 0.010 0.000 1.010 387 I CA -0.966 60.340 61.300 0.010 0.000 1.098 387 I CB 1.839 39.837 38.000 -0.003 0.000 1.266 387 I HN 0.131 nan 8.210 nan 0.000 0.434 388 Q N 5.578 125.404 119.800 0.043 0.000 2.327 388 Q HA 0.410 4.751 4.340 0.002 0.000 0.254 388 Q C -0.520 175.482 176.000 0.003 0.000 0.952 388 Q CA -0.100 55.753 55.803 0.083 0.000 0.884 388 Q CB 1.801 30.653 28.738 0.190 0.000 1.224 388 Q HN 0.833 nan 8.270 nan 0.000 0.422 389 A N 4.213 126.948 122.820 -0.143 0.000 2.568 389 A HA 0.277 4.598 4.320 0.002 0.000 0.287 389 A C 0.168 177.613 177.584 -0.233 0.000 0.967 389 A CA -0.444 51.486 52.037 -0.177 0.000 1.004 389 A CB -0.028 18.845 19.000 -0.212 0.000 1.233 389 A HN 0.690 nan 8.150 nan 0.000 0.513 390 F N 1.214 121.158 119.950 -0.011 0.000 2.187 390 F HA 0.040 4.568 4.527 0.002 0.000 0.295 390 F C 1.938 177.736 175.800 -0.003 0.000 1.091 390 F CA 1.686 59.680 58.000 -0.011 0.000 1.308 390 F CB -0.123 38.867 39.000 -0.017 0.000 1.030 390 F HN 0.301 nan 8.300 nan 0.000 0.487 391 T N -1.939 112.728 114.554 0.188 0.000 2.870 391 T HA 0.827 5.179 4.350 0.002 0.000 0.277 391 T C -0.086 174.651 174.700 0.062 0.000 1.000 391 T CA -0.602 61.562 62.100 0.106 0.000 0.982 391 T CB 1.414 70.339 68.868 0.095 0.000 1.249 391 T HN 0.099 nan 8.240 nan 0.000 0.589 392 A N 0.000 122.847 122.820 0.046 0.000 2.254 392 A HA 0.000 4.321 4.320 0.002 0.000 0.244 392 A CA 0.000 52.055 52.037 0.030 0.000 0.836 392 A CB 0.000 19.015 19.000 0.024 0.000 0.831 392 A HN 0.000 nan 8.150 nan 0.000 0.486