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 2r0m_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 LEAVNTYDGT 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 0.000 176.690 176.600 0.150 0.000 1.382 3 E CA 0.000 56.460 56.400 0.100 0.000 0.976 3 E CB 0.000 29.746 29.700 0.076 0.000 0.812 4 F N 2.494 122.462 119.950 0.031 0.000 2.404 4 F HA 0.498 5.026 4.527 0.000 0.000 0.339 4 F C -0.545 175.282 175.800 0.044 0.000 1.105 4 F CA -0.581 57.443 58.000 0.041 0.000 1.087 4 F CB 1.354 40.389 39.000 0.058 0.000 1.143 4 F HN -0.074 nan 8.300 nan 0.000 0.491 5 D N 7.048 127.003 120.400 -0.742 0.000 2.462 5 D HA 0.081 4.722 4.640 0.000 0.000 0.245 5 D C 0.694 176.443 176.300 -0.919 0.000 1.122 5 D CA -0.660 52.967 54.000 -0.623 0.000 0.864 5 D CB 0.457 41.003 40.800 -0.424 0.000 1.098 5 D HN 0.704 nan 8.370 nan 0.000 0.541 6 W N 3.590 124.540 121.300 -0.584 0.000 2.538 6 W HA -0.100 4.561 4.660 0.000 0.000 0.254 6 W C 0.509 176.915 176.519 -0.188 0.000 1.249 6 W CA 0.196 57.342 57.345 -0.332 0.000 1.253 6 W CB -0.579 28.872 29.460 -0.016 0.000 1.130 6 W HN 0.428 nan 8.180 nan 0.000 0.618 7 Q N 0.379 119.550 119.800 -1.048 0.000 2.269 7 Q HA -0.087 4.253 4.340 0.000 0.000 0.201 7 Q C -0.022 175.759 176.000 -0.364 0.000 0.946 7 Q CA 1.172 56.453 55.803 -0.871 0.000 0.877 7 Q CB 0.019 28.137 28.738 -1.033 0.000 0.963 7 Q HN 0.093 nan 8.270 nan 0.000 0.472 8 D N -0.994 119.201 120.400 -0.342 0.000 2.714 8 D HA 0.175 4.815 4.640 0.000 0.000 0.264 8 D C -2.242 173.950 176.300 -0.180 0.000 1.231 8 D CA -1.878 52.017 54.000 -0.175 0.000 0.802 8 D CB 1.000 41.716 40.800 -0.140 0.000 1.319 8 D HN -0.219 nan 8.370 nan 0.000 0.528 9 P HA -0.184 nan 4.420 nan 0.000 0.216 9 P C 0.917 178.233 177.300 0.027 0.000 1.167 9 P CA 0.856 63.882 63.100 -0.122 0.000 0.933 9 P CB 0.299 32.076 31.700 0.128 0.000 0.793 10 L N -1.741 119.543 121.223 0.101 0.000 2.653 10 L HA 0.080 4.420 4.340 0.000 0.000 0.232 10 L C 0.071 177.021 176.870 0.133 0.000 1.169 10 L CA -0.007 54.874 54.840 0.068 0.000 0.951 10 L CB -1.131 40.816 42.059 -0.188 0.000 1.181 10 L HN -0.219 nan 8.230 nan 0.000 0.460 11 V N 0.080 120.054 119.914 0.100 0.000 6.125 11 V HA -0.253 3.867 4.120 0.000 0.000 0.281 11 V C 1.589 177.761 176.094 0.130 0.000 0.591 11 V CA 0.714 63.059 62.300 0.075 0.000 0.617 11 V CB -1.816 30.037 31.823 0.050 0.000 0.336 11 V HN 0.414 nan 8.190 nan 0.000 0.650 12 L N 1.025 122.308 121.223 0.099 0.000 2.201 12 L HA -0.002 4.338 4.340 0.000 0.000 0.212 12 L C 2.101 178.988 176.870 0.029 0.000 1.105 12 L CA 2.512 57.359 54.840 0.013 0.000 0.775 12 L CB -0.228 41.749 42.059 -0.136 0.000 0.913 12 L HN 0.625 nan 8.230 nan 0.000 0.440 13 E N 0.639 120.851 120.200 0.021 0.000 2.070 13 E HA -0.239 4.111 4.350 0.000 0.000 0.197 13 E C 1.632 178.248 176.600 0.027 0.000 1.004 13 E CA 1.698 58.107 56.400 0.016 0.000 0.805 13 E CB -0.195 29.504 29.700 -0.002 0.000 0.744 13 E HN 0.632 nan 8.360 nan 0.000 0.451 14 E N -0.341 119.880 120.200 0.035 0.000 2.382 14 E HA -0.071 4.279 4.350 0.000 0.000 0.190 14 E C 0.563 177.192 176.600 0.049 0.000 1.125 14 E CA -0.017 56.405 56.400 0.036 0.000 0.929 14 E CB 0.189 29.910 29.700 0.035 0.000 1.053 14 E HN 0.249 nan 8.360 nan 0.000 0.475 15 Q N -0.586 119.247 119.800 0.055 0.000 2.185 15 Q HA 0.218 4.558 4.340 0.000 0.000 0.234 15 Q C 0.360 176.395 176.000 0.058 0.000 0.819 15 Q CA 0.156 55.998 55.803 0.066 0.000 0.961 15 Q CB 1.150 29.941 28.738 0.089 0.000 1.140 15 Q HN 0.254 nan 8.270 nan 0.000 0.492 16 L N 1.494 122.743 121.223 0.044 0.000 2.344 16 L HA 0.477 4.818 4.340 0.000 0.000 0.272 16 L C 0.612 177.495 176.870 0.023 0.000 1.035 16 L CA -0.776 54.084 54.840 0.034 0.000 0.807 16 L CB 1.421 43.495 42.059 0.026 0.000 1.237 16 L HN -0.083 nan 8.230 nan 0.000 0.442 17 T N -3.769 110.794 114.554 0.015 0.000 2.909 17 T HA 0.152 4.502 4.350 0.000 0.000 0.286 17 T C 1.215 175.918 174.700 0.005 0.000 1.002 17 T CA -0.145 61.961 62.100 0.010 0.000 1.074 17 T CB 1.368 70.240 68.868 0.007 0.000 0.984 17 T HN 0.789 nan 8.240 nan 0.000 0.495 18 T N 0.011 114.567 114.554 0.004 0.000 2.802 18 T HA -0.195 4.155 4.350 0.000 0.000 0.269 18 T C 1.119 175.818 174.700 -0.001 0.000 1.062 18 T CA 1.556 63.658 62.100 0.003 0.000 1.133 18 T CB -0.559 68.310 68.868 0.003 0.000 0.852 18 T HN 0.687 nan 8.240 nan 0.000 0.485 19 D N 1.507 121.904 120.400 -0.005 0.000 2.110 19 D HA -0.023 4.618 4.640 0.000 0.000 0.202 19 D C 2.282 178.574 176.300 -0.014 0.000 0.975 19 D CA 1.102 55.096 54.000 -0.010 0.000 0.839 19 D CB -0.403 40.388 40.800 -0.015 0.000 0.996 19 D HN 0.550 nan 8.370 nan 0.000 0.464 20 E N 0.609 120.799 120.200 -0.017 0.000 2.114 20 E HA -0.175 4.176 4.350 0.000 0.000 0.199 20 E C 2.338 178.929 176.600 -0.015 0.000 1.008 20 E CA 0.726 57.109 56.400 -0.027 0.000 0.810 20 E CB -0.105 29.579 29.700 -0.027 0.000 0.739 20 E HN 0.319 nan 8.360 nan 0.000 0.456 21 I N 0.423 120.991 120.570 -0.003 0.000 2.202 21 I HA -0.254 3.916 4.170 0.000 0.000 0.242 21 I C 2.521 178.646 176.117 0.013 0.000 1.091 21 I CA 0.572 61.876 61.300 0.006 0.000 1.368 21 I CB -0.226 37.779 38.000 0.007 0.000 1.058 21 I HN 0.139 nan 8.210 nan 0.000 0.410 22 L N 1.318 122.547 121.223 0.009 0.000 1.970 22 L HA -0.235 4.106 4.340 0.000 0.000 0.212 22 L C 2.436 179.321 176.870 0.026 0.000 1.071 22 L CA 1.963 56.812 54.840 0.016 0.000 0.751 22 L CB -0.444 41.619 42.059 0.008 0.000 0.889 22 L HN 0.102 nan 8.230 nan 0.000 0.432 23 I N -0.736 119.841 120.570 0.011 0.000 2.113 23 I HA -0.394 3.776 4.170 0.000 0.000 0.242 23 I C 2.755 178.906 176.117 0.057 0.000 1.064 23 I CA 1.863 63.170 61.300 0.012 0.000 1.320 23 I CB -0.650 37.331 38.000 -0.032 0.000 1.028 23 I HN 0.390 nan 8.210 nan 0.000 0.406 24 R N 1.257 121.785 120.500 0.045 0.000 2.103 24 R HA -0.238 4.102 4.340 0.000 0.000 0.234 24 R C 2.014 178.388 176.300 0.122 0.000 1.132 24 R CA 2.614 58.764 56.100 0.084 0.000 0.925 24 R CB -0.398 29.930 30.300 0.045 0.000 0.842 24 R HN 0.323 nan 8.270 nan 0.000 0.430 25 D N -0.181 120.267 120.400 0.080 0.000 2.106 25 D HA -0.162 4.479 4.640 0.000 0.000 0.191 25 D C 1.902 178.261 176.300 0.099 0.000 0.997 25 D CA 2.134 56.178 54.000 0.073 0.000 0.834 25 D CB -0.825 40.003 40.800 0.046 0.000 0.956 25 D HN 0.369 nan 8.370 nan 0.000 0.448 26 T N 0.598 115.216 114.554 0.106 0.000 2.624 26 T HA -0.223 4.128 4.350 0.000 0.000 0.268 26 T C 1.856 176.686 174.700 0.216 0.000 1.041 26 T CA 1.129 63.305 62.100 0.127 0.000 1.159 26 T CB -0.755 68.174 68.868 0.103 0.000 0.863 26 T HN 0.204 nan 8.240 nan 0.000 0.434 27 F N 1.544 121.529 119.950 0.059 0.000 2.171 27 F HA -0.062 4.465 4.527 0.000 0.000 0.300 27 F C 2.769 178.649 175.800 0.133 0.000 1.090 27 F CA 1.035 59.099 58.000 0.106 0.000 1.293 27 F CB -0.031 39.015 39.000 0.076 0.000 1.013 27 F HN -0.062 nan 8.300 nan 0.000 0.486 28 R N -0.211 120.360 120.500 0.119 0.000 2.159 28 R HA -0.153 4.187 4.340 0.000 0.000 0.237 28 R C 1.692 177.975 176.300 -0.029 0.000 1.131 28 R CA 1.944 58.047 56.100 0.005 0.000 0.982 28 R CB -0.424 29.906 30.300 0.051 0.000 0.868 28 R HN 0.221 nan 8.270 nan 0.000 0.453 29 T N -0.391 114.178 114.554 0.025 0.000 2.896 29 T HA -0.142 4.208 4.350 0.000 0.000 0.263 29 T C 1.292 175.993 174.700 0.003 0.000 1.050 29 T CA 1.243 63.355 62.100 0.020 0.000 1.140 29 T CB -0.371 68.530 68.868 0.055 0.000 0.877 29 T HN 0.437 nan 8.240 nan 0.000 0.457 30 Y N 1.176 121.416 120.300 -0.100 0.000 2.163 30 Y HA -0.198 4.352 4.550 0.000 0.000 0.288 30 Y C 2.530 178.303 175.900 -0.213 0.000 1.136 30 Y CA 0.926 58.947 58.100 -0.132 0.000 1.147 30 Y CB -0.697 37.697 38.460 -0.109 0.000 0.987 30 Y HN 0.162 nan 8.280 nan 0.000 0.509 31 C N 0.857 119.864 119.300 -0.488 0.000 2.413 31 C HA -0.203 4.258 4.460 0.000 0.000 0.276 31 C C 2.656 177.452 174.990 -0.324 0.000 1.236 31 C CA 1.263 59.970 59.018 -0.519 0.000 1.735 31 C CB -0.996 26.484 27.740 -0.434 0.000 2.031 31 C HN 0.633 nan 8.230 nan 0.000 0.474 32 Q N 0.644 120.323 119.800 -0.202 0.000 2.049 32 Q HA -0.093 4.247 4.340 0.000 0.000 0.198 32 Q C 2.024 177.944 176.000 -0.133 0.000 0.971 32 Q CA 1.377 57.108 55.803 -0.120 0.000 0.833 32 Q CB -0.484 28.220 28.738 -0.055 0.000 0.896 32 Q HN 0.721 nan 8.270 nan 0.000 0.434 33 E N -0.053 120.059 120.200 -0.147 0.000 2.072 33 E HA -0.089 4.261 4.350 0.000 0.000 0.190 33 E C 1.947 178.439 176.600 -0.180 0.000 0.982 33 E CA 0.598 56.923 56.400 -0.124 0.000 0.803 33 E CB 0.235 29.891 29.700 -0.073 0.000 0.755 33 E HN 0.098 nan 8.360 nan 0.000 0.453 34 R N -0.197 120.099 120.500 -0.341 0.000 2.225 34 R HA 0.181 4.521 4.340 0.000 0.000 0.194 34 R C 2.211 178.272 176.300 -0.399 0.000 0.957 34 R CA 0.300 56.163 56.100 -0.395 0.000 1.042 34 R CB -0.031 29.924 30.300 -0.574 0.000 1.004 34 R HN 0.193 nan 8.270 nan 0.000 0.509 35 L N -0.293 120.668 121.223 -0.436 0.000 2.185 35 L HA 0.085 4.426 4.340 0.000 0.000 0.198 35 L C 2.299 179.132 176.870 -0.062 0.000 1.079 35 L CA 0.362 55.066 54.840 -0.227 0.000 0.780 35 L CB -0.415 41.516 42.059 -0.215 0.000 0.955 35 L HN -0.028 nan 8.230 nan 0.000 0.462 36 M N 0.751 120.292 119.600 -0.098 0.000 2.089 36 M HA -0.152 4.328 4.480 0.000 0.000 0.257 36 M C -0.375 175.895 176.300 -0.051 0.000 1.071 36 M CA 2.181 57.434 55.300 -0.078 0.000 1.096 36 M CB -1.959 30.591 32.600 -0.083 0.000 1.330 36 M HN 0.095 nan 8.290 nan 0.000 0.403 37 P HA -0.120 nan 4.420 nan 0.000 0.231 37 P C 0.433 177.715 177.300 -0.030 0.000 1.158 37 P CA 1.189 64.268 63.100 -0.036 0.000 0.763 37 P CB -0.365 31.305 31.700 -0.050 0.000 0.805 38 R N -1.867 118.611 120.500 -0.036 0.000 2.508 38 R HA 0.285 4.625 4.340 0.000 0.000 0.300 38 R C 1.528 177.851 176.300 0.038 0.000 0.970 38 R CA -0.325 55.751 56.100 -0.040 0.000 1.102 38 R CB -0.641 29.557 30.300 -0.170 0.000 1.246 38 R HN -0.026 nan 8.270 nan 0.000 0.539 39 I N 0.697 121.291 120.570 0.042 0.000 2.852 39 I HA 0.042 4.212 4.170 0.000 0.000 0.264 39 I C 1.569 177.701 176.117 0.026 0.000 1.179 39 I CA 0.302 61.601 61.300 -0.001 0.000 1.480 39 I CB 0.226 38.161 38.000 -0.109 0.000 1.111 39 I HN 0.271 nan 8.210 nan 0.000 0.441 40 L N 0.300 121.571 121.223 0.081 0.000 2.042 40 L HA -0.152 4.189 4.340 0.000 0.000 0.210 40 L C 2.008 178.904 176.870 0.043 0.000 1.076 40 L CA 2.081 56.970 54.840 0.081 0.000 0.749 40 L CB -0.624 41.485 42.059 0.083 0.000 0.893 40 L HN 0.261 nan 8.230 nan 0.000 0.432 41 L N -1.465 119.790 121.223 0.054 0.000 2.298 41 L HA 0.110 4.451 4.340 0.000 0.000 0.209 41 L C 2.580 179.501 176.870 0.085 0.000 1.084 41 L CA 0.668 55.544 54.840 0.061 0.000 0.816 41 L CB -0.846 41.255 42.059 0.070 0.000 0.967 41 L HN 0.272 nan 8.230 nan 0.000 0.460 42 A N 0.919 123.813 122.820 0.124 0.000 1.940 42 A HA -0.280 4.041 4.320 0.000 0.000 0.219 42 A C 2.008 179.641 177.584 0.082 0.000 1.176 42 A CA 2.459 54.606 52.037 0.182 0.000 0.631 42 A CB -0.739 18.427 19.000 0.277 0.000 0.814 42 A HN 0.508 nan 8.150 nan 0.000 0.446 43 N N -1.026 117.683 118.700 0.016 0.000 2.290 43 N HA -0.093 4.647 4.740 0.000 0.000 0.179 43 N C 1.898 177.399 175.510 -0.016 0.000 1.016 43 N CA 1.154 54.188 53.050 -0.028 0.000 0.871 43 N CB -0.218 38.233 38.487 -0.061 0.000 0.987 43 N HN 0.460 nan 8.380 nan 0.000 0.431 44 R N -0.061 120.442 120.500 0.004 0.000 2.081 44 R HA 0.069 4.409 4.340 0.000 0.000 0.235 44 R C 0.152 176.451 176.300 -0.003 0.000 1.131 44 R CA 1.302 57.406 56.100 0.006 0.000 0.960 44 R CB 0.008 30.318 30.300 0.017 0.000 0.856 44 R HN 0.317 nan 8.270 nan 0.000 0.436 45 N N 1.346 120.052 118.700 0.010 0.000 2.321 45 N HA 0.016 4.756 4.740 0.000 0.000 0.242 45 N C -1.029 174.481 175.510 0.000 0.000 1.141 45 N CA 0.107 53.160 53.050 0.005 0.000 0.864 45 N CB 0.852 39.351 38.487 0.020 0.000 1.100 45 N HN 0.212 nan 8.380 nan 0.000 0.510 46 E N 0.303 120.497 120.200 -0.010 0.000 2.246 46 E HA -0.162 4.188 4.350 0.000 0.000 0.173 46 E C -0.990 175.635 176.600 0.042 0.000 1.532 46 E CA 0.289 56.689 56.400 -0.000 0.000 0.672 46 E CB -1.072 28.608 29.700 -0.033 0.000 1.078 46 E HN 0.034 nan 8.360 nan 0.000 0.338 47 V N 2.114 122.077 119.914 0.082 0.000 2.531 47 V HA 0.471 4.591 4.120 0.000 0.000 0.301 47 V C -0.386 175.833 176.094 0.209 0.000 1.034 47 V CA -0.649 61.697 62.300 0.076 0.000 0.865 47 V CB 1.529 33.347 31.823 -0.008 0.000 0.995 47 V HN 0.373 nan 8.190 nan 0.000 0.424 48 F N 4.184 124.137 119.950 0.005 0.000 2.375 48 F HA 0.517 5.045 4.527 0.000 0.000 0.361 48 F C 0.391 176.196 175.800 0.008 0.000 1.117 48 F CA -0.655 57.403 58.000 0.097 0.000 1.037 48 F CB 0.654 39.712 39.000 0.096 0.000 1.192 48 F HN 0.637 nan 8.300 nan 0.000 0.452 49 H N 5.858 124.715 119.070 -0.356 0.000 3.224 49 H HA 0.122 4.678 4.556 0.000 0.000 0.265 49 H C 1.470 176.337 175.328 -0.768 0.000 1.461 49 H CA -0.033 55.761 56.048 -0.423 0.000 1.509 49 H CB 0.109 29.754 29.762 -0.194 0.000 1.686 49 H HN 0.530 nan 8.280 nan 0.000 0.514 50 R N 2.362 122.421 120.500 -0.734 0.000 2.190 50 R HA -0.291 4.050 4.340 0.000 0.000 0.255 50 R C 0.903 177.015 176.300 -0.313 0.000 1.143 50 R CA 2.164 57.919 56.100 -0.574 0.000 0.965 50 R CB -0.051 30.101 30.300 -0.247 0.000 0.889 50 R HN 0.653 nan 8.270 nan 0.000 0.448 51 E N 0.202 120.295 120.200 -0.179 0.000 2.219 51 E HA -0.162 4.189 4.350 0.000 0.000 0.198 51 E C 2.055 178.620 176.600 -0.060 0.000 0.998 51 E CA 1.258 57.611 56.400 -0.080 0.000 0.818 51 E CB -0.433 29.247 29.700 -0.033 0.000 0.741 51 E HN 0.494 nan 8.360 nan 0.000 0.477 52 I N 0.433 120.936 120.570 -0.111 0.000 2.248 52 I HA -0.287 3.883 4.170 0.000 0.000 0.248 52 I C 1.832 177.969 176.117 0.034 0.000 1.107 52 I CA 0.820 62.092 61.300 -0.047 0.000 1.373 52 I CB -0.250 37.660 38.000 -0.149 0.000 1.055 52 I HN 0.163 nan 8.210 nan 0.000 0.418 53 I N 0.277 120.863 120.570 0.026 0.000 2.202 53 I HA -0.233 3.937 4.170 0.000 0.000 0.242 53 I C 2.690 178.821 176.117 0.024 0.000 1.091 53 I CA 1.493 62.835 61.300 0.071 0.000 1.368 53 I CB -1.227 36.832 38.000 0.098 0.000 1.058 53 I HN 0.179 nan 8.210 nan 0.000 0.410 54 S N 0.680 116.381 115.700 0.001 0.000 2.370 54 S HA -0.215 4.255 4.470 0.000 0.000 0.226 54 S C 1.798 176.382 174.600 -0.025 0.000 1.033 54 S CA 1.410 59.604 58.200 -0.010 0.000 1.011 54 S CB -0.317 62.876 63.200 -0.012 0.000 0.852 54 S HN 0.524 nan 8.310 nan 0.000 0.457 55 E N 1.049 121.238 120.200 -0.018 0.000 2.051 55 E HA -0.079 4.271 4.350 0.000 0.000 0.192 55 E C 2.072 178.553 176.600 -0.199 0.000 0.991 55 E CA 1.091 57.450 56.400 -0.069 0.000 0.799 55 E CB -0.277 29.459 29.700 0.060 0.000 0.748 55 E HN 0.490 nan 8.360 nan 0.000 0.449 56 M N 0.517 120.040 119.600 -0.130 0.000 2.279 56 M HA -0.069 4.411 4.480 0.000 0.000 0.264 56 M C 2.361 178.603 176.300 -0.097 0.000 1.062 56 M CA 1.228 56.460 55.300 -0.112 0.000 1.099 56 M CB -0.323 32.303 32.600 0.044 0.000 1.394 56 M HN 0.210 nan 8.290 nan 0.000 0.426 57 G N 0.346 109.106 108.800 -0.066 0.000 2.402 57 G HA2 -0.180 3.781 3.960 0.000 0.000 0.216 57 G HA3 -0.180 3.781 3.960 0.000 0.000 0.216 57 G C 1.371 176.230 174.900 -0.069 0.000 1.162 57 G CA 0.552 45.619 45.100 -0.054 0.000 0.777 57 G HN 0.479 nan 8.290 nan 0.000 0.539 58 E N -0.233 119.919 120.200 -0.080 0.000 2.106 58 E HA -0.048 4.302 4.350 0.000 0.000 0.192 58 E C 2.324 178.871 176.600 -0.088 0.000 0.984 58 E CA 0.427 56.782 56.400 -0.074 0.000 0.806 58 E CB -0.097 29.561 29.700 -0.069 0.000 0.750 58 E HN 0.267 nan 8.360 nan 0.000 0.458 59 L N -0.362 120.784 121.223 -0.127 0.000 2.362 59 L HA 0.032 4.373 4.340 0.000 0.000 0.219 59 L C 1.512 178.313 176.870 -0.116 0.000 1.134 59 L CA 1.327 56.095 54.840 -0.121 0.000 0.807 59 L CB -0.652 41.316 42.059 -0.151 0.000 0.927 59 L HN 0.252 nan 8.230 nan 0.000 0.447 60 G N -1.046 107.686 108.800 -0.114 0.000 2.198 60 G HA2 -0.241 3.719 3.960 0.000 0.000 0.257 60 G HA3 -0.241 3.719 3.960 0.000 0.000 0.257 60 G C 0.818 175.627 174.900 -0.152 0.000 1.042 60 G CA 0.351 45.383 45.100 -0.112 0.000 0.791 60 G HN 0.203 nan 8.290 nan 0.000 0.502 61 V N -0.526 119.276 119.914 -0.187 0.000 3.235 61 V HA 0.214 4.334 4.120 0.000 0.000 0.259 61 V C 1.465 177.449 176.094 -0.183 0.000 1.133 61 V CA 0.415 62.557 62.300 -0.262 0.000 1.128 61 V CB -0.095 31.456 31.823 -0.454 0.000 0.757 61 V HN 0.341 nan 8.190 nan 0.000 0.469 62 L N 1.597 122.746 121.223 -0.124 0.000 2.367 62 L HA 0.498 4.838 4.340 0.000 0.000 0.275 62 L C 1.290 178.078 176.870 -0.136 0.000 1.129 62 L CA 0.787 55.571 54.840 -0.094 0.000 0.839 62 L CB -0.421 41.607 42.059 -0.052 0.000 1.133 62 L HN 0.408 nan 8.230 nan 0.000 0.453 63 G N 5.218 113.914 108.800 -0.174 0.000 2.352 63 G HA2 -0.196 3.764 3.960 0.000 0.000 0.283 63 G HA3 -0.196 3.764 3.960 0.000 0.000 0.283 63 G C -1.521 173.227 174.900 -0.252 0.000 0.946 63 G CA 0.100 45.063 45.100 -0.229 0.000 1.317 63 G HN 0.622 nan 8.290 nan 0.000 0.478 64 P HA -0.059 nan 4.420 nan 0.000 0.230 64 P C 1.759 178.920 177.300 -0.230 0.000 1.168 64 P CA 1.677 64.629 63.100 -0.247 0.000 0.793 64 P CB 0.115 31.673 31.700 -0.237 0.000 0.851 65 T N -2.845 111.538 114.554 -0.286 0.000 3.054 65 T HA 0.129 4.479 4.350 0.000 0.000 0.259 65 T C 1.166 175.754 174.700 -0.187 0.000 1.092 65 T CA -0.094 61.884 62.100 -0.204 0.000 1.121 65 T CB -0.857 67.892 68.868 -0.198 0.000 0.912 65 T HN -0.058 nan 8.240 nan 0.000 0.489 66 I N 1.996 122.396 120.570 -0.284 0.000 2.710 66 I HA 0.146 4.317 4.170 0.000 0.000 0.286 66 I C 0.144 176.092 176.117 -0.281 0.000 1.181 66 I CA -0.195 60.826 61.300 -0.465 0.000 1.430 66 I CB 0.452 38.016 38.000 -0.725 0.000 1.367 66 I HN -0.043 nan 8.210 nan 0.000 0.577 67 K N 4.494 124.783 120.400 -0.184 0.000 2.234 67 K HA 0.613 4.933 4.320 0.000 0.000 0.277 67 K C 0.241 176.848 176.600 0.012 0.000 1.038 67 K CA 0.263 56.528 56.287 -0.038 0.000 0.888 67 K CB 1.211 33.737 32.500 0.044 0.000 1.091 67 K HN 0.849 nan 8.250 nan 0.000 0.467 68 G N 1.762 110.538 108.800 -0.041 0.000 2.660 68 G HA2 -0.273 3.688 3.960 0.000 0.000 0.215 68 G HA3 -0.273 3.688 3.960 0.000 0.000 0.215 68 G C -0.585 174.305 174.900 -0.018 0.000 1.345 68 G CA -0.189 44.846 45.100 -0.108 0.000 0.877 68 G HN 0.615 nan 8.290 nan 0.000 0.549 69 Y N -1.155 119.113 120.300 -0.053 0.000 4.538 69 Y HA -0.111 4.440 4.550 0.000 0.000 0.225 69 Y C 2.433 178.293 175.900 -0.067 0.000 1.074 69 Y CA 2.586 60.655 58.100 -0.052 0.000 1.942 69 Y CB -1.635 36.791 38.460 -0.057 0.000 1.618 69 Y HN 2.717 nan 8.280 nan 0.000 0.642 70 G N -2.402 106.403 108.800 0.008 0.000 2.141 70 G HA2 -0.291 3.669 3.960 0.000 0.000 0.242 70 G HA3 -0.291 3.669 3.960 0.000 0.000 0.242 70 G C 0.131 175.010 174.900 -0.036 0.000 0.982 70 G CA -0.248 44.843 45.100 -0.015 0.000 0.662 70 G HN 0.612 nan 8.290 nan 0.000 0.527 71 C N 0.157 119.428 119.300 -0.048 0.000 2.364 71 C HA 0.769 5.229 4.460 0.000 0.000 0.356 71 C C 2.305 177.237 174.990 -0.097 0.000 1.201 71 C CA 0.193 59.156 59.018 -0.092 0.000 2.227 71 C CB 1.066 28.721 27.740 -0.142 0.000 2.387 71 C HN 0.902 nan 8.230 nan 0.000 0.546 72 A N 1.600 124.355 122.820 -0.109 0.000 1.908 72 A HA 0.237 4.557 4.320 0.000 0.000 0.218 72 A C 1.858 179.386 177.584 -0.093 0.000 1.181 72 A CA 1.903 53.881 52.037 -0.099 0.000 0.627 72 A CB -1.242 17.691 19.000 -0.110 0.000 0.818 72 A HN 2.368 nan 8.150 nan 0.000 0.445 73 G N -1.015 107.717 108.800 -0.113 0.000 2.272 73 G HA2 -0.056 3.904 3.960 0.000 0.000 0.280 73 G HA3 -0.056 3.904 3.960 0.000 0.000 0.280 73 G C 0.326 175.180 174.900 -0.076 0.000 1.067 73 G CA 0.740 45.784 45.100 -0.094 0.000 0.902 73 G HN 1.702 nan 8.290 nan 0.000 0.500 74 V N -2.238 117.622 119.914 -0.090 0.000 3.513 74 V HA 0.926 5.046 4.120 0.000 0.000 0.297 74 V C 1.133 177.191 176.094 -0.060 0.000 1.058 74 V CA 0.041 62.298 62.300 -0.072 0.000 1.003 74 V CB 1.238 33.012 31.823 -0.081 0.000 1.236 74 V HN 1.495 nan 8.190 nan 0.000 0.436 75 S N -0.377 115.297 115.700 -0.043 0.000 2.617 75 S HA 0.274 4.744 4.470 0.000 0.000 0.269 75 S C 1.037 175.635 174.600 -0.003 0.000 1.292 75 S CA 0.180 58.365 58.200 -0.025 0.000 1.010 75 S CB 1.046 64.237 63.200 -0.015 0.000 0.944 75 S HN 0.861 nan 8.310 nan 0.000 0.536 76 S N 0.955 116.658 115.700 0.006 0.000 2.382 76 S HA -0.105 4.366 4.470 0.000 0.000 0.228 76 S C 1.896 176.573 174.600 0.129 0.000 1.027 76 S CA 1.205 59.440 58.200 0.058 0.000 0.991 76 S CB -0.670 62.451 63.200 -0.132 0.000 0.823 76 S HN 0.580 nan 8.310 nan 0.000 0.469 77 V N 2.125 122.061 119.914 0.037 0.000 2.295 77 V HA -0.218 3.902 4.120 0.000 0.000 0.246 77 V C 2.702 178.585 176.094 -0.352 0.000 1.049 77 V CA 1.743 63.964 62.300 -0.132 0.000 1.024 77 V CB -1.270 30.547 31.823 -0.010 0.000 0.648 77 V HN 0.557 nan 8.190 nan 0.000 0.447 78 A N -1.324 121.398 122.820 -0.164 0.000 1.978 78 A HA -0.281 4.039 4.320 0.000 0.000 0.220 78 A C 2.189 179.687 177.584 -0.143 0.000 1.170 78 A CA 2.104 54.048 52.037 -0.154 0.000 0.636 78 A CB -0.796 18.154 19.000 -0.084 0.000 0.810 78 A HN 0.714 nan 8.150 nan 0.000 0.448 79 Y N 0.234 120.392 120.300 -0.235 0.000 2.163 79 Y HA -0.100 4.451 4.550 0.000 0.000 0.288 79 Y C 2.489 178.197 175.900 -0.320 0.000 1.136 79 Y CA 1.024 59.007 58.100 -0.194 0.000 1.147 79 Y CB -0.420 38.007 38.460 -0.056 0.000 0.987 79 Y HN 0.324 nan 8.280 nan 0.000 0.509 80 G N 0.762 109.115 108.800 -0.745 0.000 2.418 80 G HA2 -0.265 3.695 3.960 0.000 0.000 0.217 80 G HA3 -0.265 3.695 3.960 0.000 0.000 0.217 80 G C 1.587 175.905 174.900 -0.971 0.000 1.158 80 G CA 1.150 45.349 45.100 -1.502 0.000 0.771 80 G HN 0.433 nan 8.290 nan 0.000 0.545 81 L N -0.121 120.571 121.223 -0.884 0.000 2.079 81 L HA -0.049 4.291 4.340 0.000 0.000 0.210 81 L C 2.938 179.739 176.870 -0.115 0.000 1.081 81 L CA 0.589 55.206 54.840 -0.371 0.000 0.752 81 L CB -0.363 41.535 42.059 -0.268 0.000 0.896 81 L HN 0.210 nan 8.230 nan 0.000 0.433 82 L N -0.554 120.588 121.223 -0.135 0.000 2.017 82 L HA -0.202 4.138 4.340 0.000 0.000 0.208 82 L C 2.858 179.796 176.870 0.112 0.000 1.073 82 L CA 1.268 56.096 54.840 -0.020 0.000 0.745 82 L CB -0.675 41.276 42.059 -0.180 0.000 0.894 82 L HN 0.251 nan 8.230 nan 0.000 0.432 83 A N -0.185 122.613 122.820 -0.038 0.000 1.972 83 A HA -0.234 4.087 4.320 0.000 0.000 0.219 83 A C 2.424 180.063 177.584 0.093 0.000 1.169 83 A CA 1.572 53.615 52.037 0.010 0.000 0.635 83 A CB -0.566 18.329 19.000 -0.175 0.000 0.810 83 A HN 0.352 nan 8.150 nan 0.000 0.446 84 R N -0.474 120.083 120.500 0.095 0.000 2.092 84 R HA -0.126 4.214 4.340 0.000 0.000 0.231 84 R C 1.661 178.046 176.300 0.142 0.000 1.119 84 R CA 1.515 57.702 56.100 0.145 0.000 0.970 84 R CB -0.137 30.288 30.300 0.209 0.000 0.864 84 R HN 0.439 nan 8.270 nan 0.000 0.440 85 E N 0.814 121.120 120.200 0.176 0.000 2.107 85 E HA -0.157 4.194 4.350 0.000 0.000 0.191 85 E C 2.045 178.719 176.600 0.124 0.000 0.982 85 E CA 0.601 57.096 56.400 0.159 0.000 0.809 85 E CB -0.198 29.637 29.700 0.224 0.000 0.756 85 E HN 0.383 nan 8.360 nan 0.000 0.459 86 L N 0.725 122.082 121.223 0.224 0.000 2.027 86 L HA -0.190 4.150 4.340 0.000 0.000 0.206 86 L C 2.467 179.428 176.870 0.151 0.000 1.074 86 L CA 1.387 56.350 54.840 0.205 0.000 0.745 86 L CB -0.069 42.200 42.059 0.351 0.000 0.898 86 L HN 0.103 nan 8.230 nan 0.000 0.433 87 E N -0.145 120.137 120.200 0.137 0.000 2.204 87 E HA -0.263 4.087 4.350 0.000 0.000 0.194 87 E C 2.216 178.880 176.600 0.106 0.000 0.989 87 E CA 0.562 57.023 56.400 0.102 0.000 0.824 87 E CB 0.022 29.778 29.700 0.094 0.000 0.756 87 E HN 0.211 nan 8.360 nan 0.000 0.477 88 R N -0.203 120.359 120.500 0.103 0.000 2.249 88 R HA -0.137 4.203 4.340 0.000 0.000 0.230 88 R C 1.415 177.726 176.300 0.019 0.000 1.121 88 R CA 1.207 57.367 56.100 0.100 0.000 0.997 88 R CB 0.116 30.478 30.300 0.103 0.000 0.867 88 R HN 0.134 nan 8.270 nan 0.000 0.465 89 V N -0.681 119.234 119.914 0.002 0.000 2.391 89 V HA 0.060 4.181 4.120 0.000 0.000 0.237 89 V C 0.653 176.654 176.094 -0.154 0.000 1.046 89 V CA 1.108 63.356 62.300 -0.087 0.000 1.053 89 V CB 0.065 31.890 31.823 0.004 0.000 0.704 89 V HN 0.321 nan 8.190 nan 0.000 0.475 90 D N -1.656 118.668 120.400 -0.126 0.000 2.878 90 D HA 0.166 4.806 4.640 0.000 0.000 0.211 90 D C 0.383 176.593 176.300 -0.151 0.000 1.271 90 D CA 0.030 53.848 54.000 -0.304 0.000 0.845 90 D CB 2.266 42.743 40.800 -0.538 0.000 1.679 90 D HN 0.006 nan 8.370 nan 0.000 0.536 91 S N 1.575 117.163 115.700 -0.186 0.000 2.383 91 S HA -0.093 4.377 4.470 0.000 0.000 0.229 91 S C 1.856 176.455 174.600 -0.001 0.000 1.030 91 S CA 1.421 59.583 58.200 -0.063 0.000 1.002 91 S CB -0.101 63.039 63.200 -0.099 0.000 0.829 91 S HN 0.679 nan 8.310 nan 0.000 0.467 92 G N 0.319 109.078 108.800 -0.068 0.000 2.446 92 G HA2 -0.215 3.745 3.960 0.000 0.000 0.217 92 G HA3 -0.215 3.745 3.960 0.000 0.000 0.217 92 G C 1.156 176.129 174.900 0.122 0.000 1.168 92 G CA 0.719 45.813 45.100 -0.010 0.000 0.771 92 G HN 0.554 nan 8.290 nan 0.000 0.551 93 Y N 0.108 120.420 120.300 0.021 0.000 2.070 93 Y HA -0.163 4.387 4.550 0.000 0.000 0.280 93 Y C 3.206 179.161 175.900 0.092 0.000 1.148 93 Y CA 1.036 59.185 58.100 0.082 0.000 1.125 93 Y CB -0.116 38.399 38.460 0.091 0.000 0.975 93 Y HN 0.049 nan 8.280 nan 0.000 0.492 94 R N 0.831 121.489 120.500 0.263 0.000 2.127 94 R HA -0.151 4.189 4.340 0.000 0.000 0.238 94 R C 2.009 178.399 176.300 0.152 0.000 1.134 94 R CA 1.664 57.883 56.100 0.197 0.000 0.975 94 R CB -0.544 29.848 30.300 0.154 0.000 0.865 94 R HN 0.243 nan 8.270 nan 0.000 0.447 95 S N 0.396 116.178 115.700 0.136 0.000 2.402 95 S HA -0.066 4.404 4.470 0.000 0.000 0.229 95 S C 1.977 176.604 174.600 0.044 0.000 1.021 95 S CA 1.026 59.287 58.200 0.102 0.000 0.974 95 S CB -0.134 63.153 63.200 0.145 0.000 0.800 95 S HN 0.529 nan 8.310 nan 0.000 0.484 96 A N 2.114 124.954 122.820 0.033 0.000 1.858 96 A HA -0.050 4.270 4.320 0.000 0.000 0.216 96 A C 2.107 179.729 177.584 0.063 0.000 1.190 96 A CA 1.534 53.561 52.037 -0.016 0.000 0.617 96 A CB -0.706 18.252 19.000 -0.070 0.000 0.827 96 A HN 0.439 nan 8.150 nan 0.000 0.443 97 M N 0.177 119.849 119.600 0.120 0.000 2.149 97 M HA -0.147 4.334 4.480 0.000 0.000 0.261 97 M C 2.113 178.482 176.300 0.115 0.000 1.064 97 M CA 2.134 57.513 55.300 0.131 0.000 1.102 97 M CB -0.698 32.010 32.600 0.180 0.000 1.369 97 M HN 0.415 nan 8.290 nan 0.000 0.408 98 S N 0.044 115.808 115.700 0.107 0.000 2.368 98 S HA -0.112 4.358 4.470 0.000 0.000 0.225 98 S C 1.888 176.513 174.600 0.041 0.000 1.030 98 S CA 1.412 59.671 58.200 0.097 0.000 0.999 98 S CB -0.360 62.871 63.200 0.052 0.000 0.844 98 S HN 0.416 nan 8.310 nan 0.000 0.459 99 V N 1.682 121.603 119.914 0.011 0.000 2.237 99 V HA -0.234 3.886 4.120 0.000 0.000 0.245 99 V C 2.574 178.688 176.094 0.034 0.000 1.046 99 V CA 2.155 64.457 62.300 0.004 0.000 1.007 99 V CB -0.853 30.977 31.823 0.013 0.000 0.638 99 V HN 0.376 nan 8.190 nan 0.000 0.445 100 Q N 0.444 120.266 119.800 0.037 0.000 2.062 100 Q HA -0.212 4.129 4.340 0.000 0.000 0.209 100 Q C 2.311 178.323 176.000 0.020 0.000 0.996 100 Q CA 2.787 58.608 55.803 0.031 0.000 0.859 100 Q CB -0.519 28.242 28.738 0.038 0.000 0.920 100 Q HN 0.655 nan 8.270 nan 0.000 0.415 101 S N -0.756 114.955 115.700 0.019 0.000 2.336 101 S HA -0.054 4.416 4.470 0.000 0.000 0.214 101 S C 2.022 176.616 174.600 -0.010 0.000 1.032 101 S CA 1.277 59.460 58.200 -0.028 0.000 1.001 101 S CB -0.429 62.740 63.200 -0.050 0.000 0.953 101 S HN 0.378 nan 8.310 nan 0.000 0.430 102 S N 0.837 116.552 115.700 0.026 0.000 2.501 102 S HA 0.287 4.757 4.470 0.000 0.000 0.220 102 S C 1.437 176.042 174.600 0.008 0.000 0.997 102 S CA 0.352 58.556 58.200 0.008 0.000 0.919 102 S CB -0.035 63.181 63.200 0.027 0.000 0.778 102 S HN 0.273 nan 8.310 nan 0.000 0.523 103 L N -0.377 120.851 121.223 0.009 0.000 2.672 103 L HA 0.285 4.626 4.340 0.000 0.000 0.236 103 L C 1.455 178.498 176.870 0.288 0.000 1.092 103 L CA 0.166 55.023 54.840 0.029 0.000 0.887 103 L CB 0.247 42.163 42.059 -0.237 0.000 1.168 103 L HN 0.123 nan 8.230 nan 0.000 0.502 104 V N -1.005 119.013 119.914 0.175 0.000 2.911 104 V HA 0.056 4.176 4.120 0.000 0.000 0.237 104 V C 2.048 178.193 176.094 0.086 0.000 1.156 104 V CA 0.792 63.174 62.300 0.138 0.000 1.180 104 V CB 0.440 32.297 31.823 0.056 0.000 0.932 104 V HN 0.197 nan 8.190 nan 0.000 0.483 105 M N -0.282 119.353 119.600 0.059 0.000 2.081 105 M HA -0.100 4.380 4.480 0.000 0.000 0.261 105 M C 2.370 178.701 176.300 0.052 0.000 1.075 105 M CA 1.997 57.309 55.300 0.020 0.000 1.133 105 M CB -0.826 31.755 32.600 -0.031 0.000 1.330 105 M HN 0.439 nan 8.290 nan 0.000 0.414 106 H N 1.196 120.263 119.070 -0.006 0.000 2.357 106 H HA -0.120 4.436 4.556 0.000 0.000 0.296 106 H C -0.984 174.342 175.328 -0.002 0.000 1.108 106 H CA 2.088 58.147 56.048 0.018 0.000 1.273 106 H CB -1.258 28.501 29.762 -0.006 0.000 1.367 106 H HN 0.188 nan 8.280 nan 0.000 0.498 107 P HA -0.077 nan 4.420 nan 0.000 0.218 107 P C 2.073 179.368 177.300 -0.008 0.000 1.152 107 P CA 0.970 64.130 63.100 0.100 0.000 0.826 107 P CB -0.027 31.988 31.700 0.526 0.000 0.790 108 I N -1.302 119.275 120.570 0.011 0.000 2.179 108 I HA -0.261 3.909 4.170 0.000 0.000 0.242 108 I C 2.768 178.839 176.117 -0.076 0.000 1.088 108 I CA 1.485 62.775 61.300 -0.017 0.000 1.357 108 I CB -0.829 37.165 38.000 -0.011 0.000 1.051 108 I HN -0.121 nan 8.210 nan 0.000 0.409 109 Y N 1.702 121.838 120.300 -0.273 0.000 2.224 109 Y HA -0.207 4.344 4.550 0.000 0.000 0.289 109 Y C 2.260 177.943 175.900 -0.362 0.000 1.146 109 Y CA 1.518 59.407 58.100 -0.350 0.000 1.182 109 Y CB -0.205 38.052 38.460 -0.338 0.000 0.983 109 Y HN 0.107 nan 8.280 nan 0.000 0.524 110 A N -2.402 120.029 122.820 -0.647 0.000 2.252 110 A HA 0.169 4.490 4.320 0.000 0.000 0.213 110 A C 0.997 178.219 177.584 -0.604 0.000 1.188 110 A CA 0.243 51.777 52.037 -0.838 0.000 0.863 110 A CB -0.503 17.817 19.000 -1.134 0.000 0.893 110 A HN 0.611 nan 8.150 nan 0.000 0.495 111 Y N -1.207 119.002 120.300 -0.151 0.000 2.527 111 Y HA 0.327 4.878 4.550 0.001 0.000 0.247 111 Y C 1.459 177.305 175.900 -0.089 0.000 1.138 111 Y CA -0.409 57.643 58.100 -0.080 0.000 1.228 111 Y CB 0.724 39.188 38.460 0.006 0.000 1.252 111 Y HN 0.334 nan 8.280 nan 0.000 0.531 112 G N 0.646 109.451 108.800 0.008 0.000 2.511 112 G HA2 0.390 4.350 3.960 0.000 0.000 0.316 112 G HA3 0.390 4.350 3.960 0.000 0.000 0.316 112 G C -0.194 174.691 174.900 -0.024 0.000 1.210 112 G CA -0.456 44.638 45.100 -0.011 0.000 0.969 112 G HN 0.121 nan 8.290 nan 0.000 0.492 113 S N -1.129 114.565 115.700 -0.009 0.000 2.645 113 S HA 0.222 4.692 4.470 0.000 0.000 0.266 113 S C 1.125 175.727 174.600 0.003 0.000 1.258 113 S CA 0.144 58.342 58.200 -0.003 0.000 0.990 113 S CB 1.737 64.941 63.200 0.007 0.000 0.967 113 S HN 0.638 nan 8.310 nan 0.000 0.556 114 E N 0.446 120.659 120.200 0.020 0.000 2.106 114 E HA -0.170 4.181 4.350 0.000 0.000 0.192 114 E C 1.833 178.468 176.600 0.058 0.000 0.984 114 E CA 1.612 58.047 56.400 0.057 0.000 0.806 114 E CB -0.337 29.404 29.700 0.069 0.000 0.750 114 E HN 0.769 nan 8.360 nan 0.000 0.458 115 E N 0.033 120.252 120.200 0.032 0.000 2.110 115 E HA -0.248 4.102 4.350 0.000 0.000 0.193 115 E C 1.950 178.549 176.600 -0.003 0.000 0.988 115 E CA 1.274 57.683 56.400 0.014 0.000 0.804 115 E CB 0.022 29.726 29.700 0.006 0.000 0.745 115 E HN 0.482 nan 8.360 nan 0.000 0.458 116 Q N -0.129 119.684 119.800 0.022 0.000 2.016 116 Q HA -0.127 4.213 4.340 0.000 0.000 0.200 116 Q C 2.423 178.461 176.000 0.063 0.000 0.978 116 Q CA 1.093 56.939 55.803 0.072 0.000 0.833 116 Q CB -0.161 28.641 28.738 0.107 0.000 0.895 116 Q HN 0.188 nan 8.270 nan 0.000 0.427 117 R N 0.494 120.993 120.500 -0.003 0.000 2.097 117 R HA -0.175 4.165 4.340 0.000 0.000 0.236 117 R C 2.419 178.705 176.300 -0.024 0.000 1.135 117 R CA 1.377 57.399 56.100 -0.130 0.000 0.934 117 R CB -0.287 29.796 30.300 -0.363 0.000 0.846 117 R HN 0.302 nan 8.270 nan 0.000 0.431 118 Q N 0.713 120.582 119.800 0.115 0.000 2.096 118 Q HA -0.232 4.108 4.340 0.000 0.000 0.208 118 Q C 2.047 178.062 176.000 0.024 0.000 0.993 118 Q CA 1.624 57.521 55.803 0.157 0.000 0.862 118 Q CB -0.239 28.562 28.738 0.105 0.000 0.915 118 Q HN 0.310 nan 8.270 nan 0.000 0.416 119 K N -0.911 119.428 120.400 -0.101 0.000 2.148 119 K HA -0.151 4.169 4.320 0.000 0.000 0.204 119 K C 1.393 177.763 176.600 -0.384 0.000 1.050 119 K CA 1.125 57.230 56.287 -0.303 0.000 0.942 119 K CB 0.135 32.324 32.500 -0.519 0.000 0.724 119 K HN 0.115 nan 8.250 nan 0.000 0.446 120 Y N -0.090 120.211 120.300 0.001 0.000 2.576 120 Y HA 0.130 4.680 4.550 0.000 0.000 0.282 120 Y C 1.895 177.783 175.900 -0.021 0.000 1.139 120 Y CA -0.095 57.999 58.100 -0.011 0.000 1.265 120 Y CB -0.363 38.084 38.460 -0.022 0.000 1.376 120 Y HN -0.171 nan 8.280 nan 0.000 0.511 121 L N 0.452 121.741 121.223 0.109 0.000 2.085 121 L HA -0.268 4.073 4.340 0.000 0.000 0.218 121 L C -0.656 176.246 176.870 0.053 0.000 1.080 121 L CA 1.997 56.849 54.840 0.020 0.000 0.776 121 L CB -1.797 40.187 42.059 -0.124 0.000 0.891 121 L HN 0.221 nan 8.230 nan 0.000 0.437 122 P HA -0.184 nan 4.420 nan 0.000 0.214 122 P C 1.461 178.786 177.300 0.042 0.000 1.162 122 P CA 1.322 64.460 63.100 0.063 0.000 0.879 122 P CB 0.003 31.741 31.700 0.063 0.000 0.786 123 Q N -1.065 118.769 119.800 0.056 0.000 2.291 123 Q HA -0.059 4.282 4.340 0.000 0.000 0.205 123 Q C 2.085 178.113 176.000 0.046 0.000 0.970 123 Q CA 0.880 56.715 55.803 0.053 0.000 0.876 123 Q CB -0.534 28.249 28.738 0.076 0.000 0.935 123 Q HN 0.292 nan 8.270 nan 0.000 0.455 124 L N -0.142 121.111 121.223 0.050 0.000 2.044 124 L HA -0.088 4.252 4.340 0.000 0.000 0.205 124 L C 2.498 179.370 176.870 0.002 0.000 1.075 124 L CA 0.863 55.718 54.840 0.025 0.000 0.747 124 L CB -0.572 41.498 42.059 0.018 0.000 0.903 124 L HN 0.201 nan 8.230 nan 0.000 0.435 125 A N -0.054 122.762 122.820 -0.007 0.000 1.933 125 A HA -0.238 4.082 4.320 0.000 0.000 0.218 125 A C 2.319 179.888 177.584 -0.025 0.000 1.175 125 A CA 1.729 53.749 52.037 -0.028 0.000 0.628 125 A CB -0.372 18.609 19.000 -0.032 0.000 0.814 125 A HN 0.268 nan 8.150 nan 0.000 0.444 126 K N -1.792 118.601 120.400 -0.010 0.000 2.365 126 K HA 0.101 4.422 4.320 0.000 0.000 0.199 126 K C 0.973 177.567 176.600 -0.009 0.000 1.045 126 K CA 0.671 56.950 56.287 -0.012 0.000 0.962 126 K CB -0.169 32.330 32.500 -0.003 0.000 0.759 126 K HN 0.721 nan 8.250 nan 0.000 0.469 127 G N 1.145 109.946 108.800 0.001 0.000 2.149 127 G HA2 -0.252 3.708 3.960 0.000 0.000 0.235 127 G HA3 -0.252 3.708 3.960 0.000 0.000 0.235 127 G C 0.212 175.120 174.900 0.013 0.000 1.018 127 G CA 0.475 45.580 45.100 0.009 0.000 0.728 127 G HN 0.486 nan 8.290 nan 0.000 0.508 128 E N -0.933 119.277 120.200 0.017 0.000 2.385 128 E HA 0.242 4.593 4.350 0.000 0.000 0.194 128 E C 0.889 177.507 176.600 0.030 0.000 1.013 128 E CA 0.265 56.678 56.400 0.021 0.000 0.866 128 E CB 0.475 30.189 29.700 0.023 0.000 0.832 128 E HN 0.497 nan 8.360 nan 0.000 0.500 129 L N 2.585 123.828 121.223 0.033 0.000 2.345 129 L HA 0.280 4.620 4.340 0.000 0.000 0.274 129 L C -0.811 176.064 176.870 0.009 0.000 0.999 129 L CA -0.615 54.243 54.840 0.031 0.000 0.849 129 L CB 1.742 43.837 42.059 0.059 0.000 1.220 129 L HN 0.106 nan 8.230 nan 0.000 0.422 130 L N 3.704 124.927 121.223 -0.000 0.000 2.281 130 L HA 0.575 4.916 4.340 0.000 0.000 0.285 130 L C 0.265 177.089 176.870 -0.077 0.000 1.074 130 L CA 0.392 55.232 54.840 0.001 0.000 0.817 130 L CB 0.992 43.077 42.059 0.043 0.000 1.168 130 L HN 0.624 nan 8.230 nan 0.000 0.434 131 G N 4.143 112.897 108.800 -0.078 0.000 2.735 131 G HA2 0.688 4.648 3.960 0.000 0.000 0.301 131 G HA3 0.688 4.648 3.960 0.000 0.000 0.301 131 G C -1.068 173.756 174.900 -0.126 0.000 1.279 131 G CA -0.295 44.714 45.100 -0.153 0.000 1.019 131 G HN 0.905 nan 8.290 nan 0.000 0.497 132 C N -2.404 116.809 119.300 -0.145 0.000 3.173 132 C HA 0.784 5.244 4.460 0.000 0.000 0.310 132 C C -1.071 173.990 174.990 0.119 0.000 1.306 132 C CA -1.411 57.595 59.018 -0.021 0.000 1.426 132 C CB 0.804 28.497 27.740 -0.078 0.000 1.800 132 C HN 0.680 nan 8.230 nan 0.000 0.470 133 F N 2.093 122.071 119.950 0.047 0.000 2.332 133 F HA 0.626 5.153 4.527 0.000 0.000 0.368 133 F C 0.575 176.473 175.800 0.163 0.000 1.110 133 F CA 0.024 58.103 58.000 0.132 0.000 1.087 133 F CB 0.817 39.891 39.000 0.124 0.000 1.235 133 F HN 1.045 nan 8.300 nan 0.000 0.470 134 G N 6.878 115.618 108.800 -0.099 0.000 2.607 134 G HA2 0.411 4.371 3.960 0.000 0.000 0.332 134 G HA3 0.411 4.371 3.960 0.000 0.000 0.332 134 G C -0.322 174.535 174.900 -0.071 0.000 1.046 134 G CA -0.269 44.822 45.100 -0.015 0.000 1.099 134 G HN 0.751 nan 8.290 nan 0.000 0.451 135 L N 2.274 123.472 121.223 -0.042 0.000 2.638 135 L HA 0.389 4.730 4.340 0.000 0.000 0.195 135 L C 1.418 178.317 176.870 0.049 0.000 1.065 135 L CA 0.771 55.595 54.840 -0.027 0.000 0.859 135 L CB -0.128 41.885 42.059 -0.077 0.000 1.269 135 L HN 0.286 nan 8.230 nan 0.000 0.484 136 T N 1.996 116.618 114.554 0.112 0.000 2.946 136 T HA 0.166 4.516 4.350 0.000 0.000 0.311 136 T C -0.194 174.576 174.700 0.117 0.000 1.063 136 T CA 0.293 62.472 62.100 0.131 0.000 1.139 136 T CB 0.198 69.187 68.868 0.201 0.000 0.994 136 T HN 0.296 nan 8.240 nan 0.000 0.547 137 E N 2.500 122.764 120.200 0.107 0.000 2.392 137 E HA 0.247 4.597 4.350 0.000 0.000 0.269 137 E C -1.923 174.740 176.600 0.104 0.000 0.924 137 E CA -2.339 54.111 56.400 0.083 0.000 0.784 137 E CB 1.695 31.425 29.700 0.050 0.000 1.292 137 E HN 0.206 nan 8.360 nan 0.000 0.447 138 P HA -0.118 nan 4.420 nan 0.000 0.217 138 P C 0.364 177.716 177.300 0.087 0.000 1.148 138 P CA 1.253 64.402 63.100 0.082 0.000 0.828 138 P CB 0.222 31.945 31.700 0.037 0.000 0.783 139 N N -1.940 116.799 118.700 0.066 0.000 2.234 139 N HA 0.126 4.866 4.740 0.000 0.000 0.227 139 N C -0.592 174.952 175.510 0.058 0.000 1.151 139 N CA 0.258 53.344 53.050 0.059 0.000 0.865 139 N CB 0.309 38.822 38.487 0.042 0.000 1.066 139 N HN -0.142 nan 8.380 nan 0.000 0.515 140 S N -0.982 114.759 115.700 0.068 0.000 2.673 140 S HA 0.623 5.093 4.470 0.000 0.000 0.256 140 S C 0.422 175.069 174.600 0.077 0.000 1.141 140 S CA -0.539 57.697 58.200 0.059 0.000 1.109 140 S CB 0.224 63.448 63.200 0.041 0.000 1.101 140 S HN 0.273 nan 8.310 nan 0.000 0.471 141 G N 1.998 110.846 108.800 0.079 0.000 2.621 141 G HA2 0.148 4.108 3.960 0.000 0.000 0.209 141 G HA3 0.148 4.108 3.960 0.000 0.000 0.209 141 G C 1.091 176.038 174.900 0.079 0.000 1.379 141 G CA 0.289 45.443 45.100 0.090 0.000 0.766 141 G HN 0.605 nan 8.290 nan 0.000 0.599 142 S N 0.345 116.089 115.700 0.072 0.000 2.470 142 S HA 0.070 4.540 4.470 0.000 0.000 0.225 142 S C 0.367 175.002 174.600 0.059 0.000 1.006 142 S CA 0.555 58.797 58.200 0.070 0.000 0.934 142 S CB 0.110 63.355 63.200 0.075 0.000 0.778 142 S HN 0.418 nan 8.310 nan 0.000 0.517 143 D N 1.042 121.472 120.400 0.049 0.000 2.477 143 D HA 0.321 4.961 4.640 0.000 0.000 0.239 143 D C -2.248 174.068 176.300 0.026 0.000 1.102 143 D CA -2.408 51.610 54.000 0.031 0.000 0.901 143 D CB 1.348 42.165 40.800 0.028 0.000 1.026 143 D HN -0.045 nan 8.370 nan 0.000 0.515 144 P HA -0.057 nan 4.420 nan 0.000 0.225 144 P C 1.019 178.300 177.300 -0.031 0.000 1.156 144 P CA 0.562 63.641 63.100 -0.035 0.000 0.787 144 P CB 0.131 31.744 31.700 -0.144 0.000 0.802 145 S N -1.972 113.724 115.700 -0.008 0.000 2.805 145 S HA 0.040 4.510 4.470 0.000 0.000 0.230 145 S C 1.441 176.042 174.600 0.002 0.000 0.968 145 S CA 0.555 58.753 58.200 -0.004 0.000 0.976 145 S CB -1.035 62.168 63.200 0.004 0.000 0.787 145 S HN -0.017 nan 8.310 nan 0.000 0.533 146 S N 0.811 116.514 115.700 0.005 0.000 2.780 146 S HA 0.371 4.841 4.470 0.000 0.000 0.248 146 S C 0.538 175.146 174.600 0.014 0.000 1.036 146 S CA -0.793 57.414 58.200 0.013 0.000 1.061 146 S CB -0.340 62.872 63.200 0.021 0.000 1.037 146 S HN 0.735 nan 8.310 nan 0.000 0.584 147 M N 0.430 120.034 119.600 0.007 0.000 2.240 147 M HA 0.388 4.868 4.480 0.000 0.000 0.317 147 M C 0.350 176.655 176.300 0.007 0.000 1.087 147 M CA 0.623 55.928 55.300 0.009 0.000 1.176 147 M CB 0.305 32.908 32.600 0.005 0.000 1.439 147 M HN -0.068 nan 8.290 nan 0.000 0.452 148 E N -0.234 119.970 120.200 0.006 0.000 2.490 148 E HA 0.125 4.475 4.350 0.000 0.000 0.209 148 E C -0.405 176.186 176.600 -0.016 0.000 0.971 148 E CA -0.049 56.352 56.400 0.000 0.000 0.988 148 E CB 0.785 30.489 29.700 0.006 0.000 1.029 148 E HN 0.772 nan 8.360 nan 0.000 0.496 149 T N 2.757 117.297 114.554 -0.023 0.000 2.793 149 T HA 0.118 4.468 4.350 0.000 0.000 0.289 149 T C 0.102 174.751 174.700 -0.084 0.000 0.956 149 T CA 0.231 62.299 62.100 -0.053 0.000 1.177 149 T CB 0.312 69.150 68.868 -0.051 0.000 0.897 149 T HN -0.053 nan 8.240 nan 0.000 0.533 150 R N 1.803 122.224 120.500 -0.132 0.000 2.664 150 R HA 0.712 5.052 4.340 0.000 0.000 0.286 150 R C -0.624 175.463 176.300 -0.355 0.000 0.967 150 R CA -0.834 55.125 56.100 -0.235 0.000 0.933 150 R CB 1.998 32.135 30.300 -0.273 0.000 1.146 150 R HN 0.617 nan 8.270 nan 0.000 0.468 151 A N 3.369 125.962 122.820 -0.378 0.000 2.310 151 A HA 0.420 4.740 4.320 0.000 0.000 0.304 151 A C -0.785 176.707 177.584 -0.152 0.000 1.231 151 A CA -0.731 51.109 52.037 -0.328 0.000 0.799 151 A CB 0.515 19.224 19.000 -0.486 0.000 1.162 151 A HN 0.626 nan 8.150 nan 0.000 0.486 152 H N 0.799 119.935 119.070 0.111 0.000 2.483 152 H HA 0.333 4.889 4.556 0.000 0.000 0.338 152 H C -1.373 174.045 175.328 0.148 0.000 1.152 152 H CA 0.107 56.231 56.048 0.127 0.000 1.264 152 H CB 1.522 31.306 29.762 0.037 0.000 1.510 152 H HN 0.667 nan 8.280 nan 0.000 0.530 153 Y N 1.877 122.196 120.300 0.032 0.000 2.341 153 Y HA 0.172 4.723 4.550 0.000 0.000 0.337 153 Y C -0.228 175.574 175.900 -0.163 0.000 1.014 153 Y CA -0.942 56.999 58.100 -0.266 0.000 1.111 153 Y CB 0.849 39.087 38.460 -0.369 0.000 1.194 153 Y HN 0.482 nan 8.280 nan 0.000 0.462 154 N N 4.745 122.875 118.700 -0.949 0.000 2.678 154 N HA 0.053 4.793 4.740 0.000 0.000 0.231 154 N C 0.722 175.572 175.510 -1.101 0.000 1.038 154 N CA 0.274 52.884 53.050 -0.732 0.000 0.932 154 N CB 1.337 39.576 38.487 -0.414 0.000 1.176 154 N HN 0.817 nan 8.380 nan 0.000 0.511 155 S N 1.294 116.508 115.700 -0.809 0.000 2.374 155 S HA -0.256 4.215 4.470 0.000 0.000 0.227 155 S C 2.131 176.567 174.600 -0.273 0.000 1.037 155 S CA 1.718 59.654 58.200 -0.440 0.000 1.024 155 S CB -0.386 62.753 63.200 -0.102 0.000 0.861 155 S HN 0.578 nan 8.310 nan 0.000 0.456 156 S N 3.940 119.502 115.700 -0.229 0.000 2.351 156 S HA -0.145 4.325 4.470 0.000 0.000 0.220 156 S C 1.652 176.173 174.600 -0.132 0.000 1.035 156 S CA 1.337 59.452 58.200 -0.142 0.000 1.031 156 S CB -0.902 62.227 63.200 -0.118 0.000 0.928 156 S HN 0.603 nan 8.310 nan 0.000 0.433 157 N N 1.142 119.739 118.700 -0.172 0.000 2.467 157 N HA 0.091 4.831 4.740 0.000 0.000 0.184 157 N C -0.361 175.089 175.510 -0.100 0.000 1.106 157 N CA 0.393 53.372 53.050 -0.118 0.000 0.892 157 N CB -0.244 38.178 38.487 -0.108 0.000 0.969 157 N HN 0.291 nan 8.380 nan 0.000 0.454 158 K N 0.640 120.941 120.400 -0.165 0.000 3.239 158 K HA -0.114 4.206 4.320 0.000 0.000 0.270 158 K C -0.496 176.134 176.600 0.049 0.000 1.083 158 K CA 0.458 56.735 56.287 -0.017 0.000 0.782 158 K CB -2.060 30.474 32.500 0.056 0.000 1.290 158 K HN 0.542 nan 8.250 nan 0.000 0.474 159 S N -1.689 113.961 115.700 -0.084 0.000 2.643 159 S HA 0.755 5.226 4.470 0.000 0.000 0.270 159 S C -0.979 173.620 174.600 -0.002 0.000 1.166 159 S CA -1.041 57.209 58.200 0.083 0.000 0.815 159 S CB 1.866 65.098 63.200 0.054 0.000 1.139 159 S HN 0.145 nan 8.310 nan 0.000 0.472 160 Y N -0.107 120.276 120.300 0.138 0.000 2.549 160 Y HA 0.679 5.230 4.550 0.000 0.000 0.339 160 Y C 0.272 176.143 175.900 -0.048 0.000 1.053 160 Y CA -0.721 57.431 58.100 0.086 0.000 1.105 160 Y CB 2.653 41.147 38.460 0.056 0.000 1.258 160 Y HN 0.706 nan 8.280 nan 0.000 0.478 161 T N 3.776 118.392 114.554 0.103 0.000 2.791 161 T HA 0.502 4.852 4.350 0.000 0.000 0.288 161 T C -0.997 173.669 174.700 -0.057 0.000 0.999 161 T CA -0.565 61.544 62.100 0.014 0.000 0.952 161 T CB 0.333 69.225 68.868 0.040 0.000 0.938 161 T HN 0.189 nan 8.240 nan 0.000 0.444 162 L N 4.342 125.477 121.223 -0.146 0.000 2.322 162 L HA 0.555 4.896 4.340 0.000 0.000 0.279 162 L C 0.318 177.114 176.870 -0.123 0.000 1.036 162 L CA -0.375 54.339 54.840 -0.211 0.000 0.807 162 L CB 1.026 42.888 42.059 -0.328 0.000 1.226 162 L HN 0.521 nan 8.230 nan 0.000 0.433 163 N N 1.912 120.549 118.700 -0.106 0.000 2.310 163 N HA 0.824 5.564 4.740 0.000 0.000 0.292 163 N C -0.486 174.984 175.510 -0.066 0.000 1.049 163 N CA -0.371 52.642 53.050 -0.061 0.000 0.849 163 N CB 2.588 41.070 38.487 -0.008 0.000 1.532 163 N HN 0.759 nan 8.380 nan 0.000 0.479 164 G N -0.021 108.744 108.800 -0.058 0.000 2.336 164 G HA2 0.230 4.190 3.960 0.000 0.000 0.300 164 G HA3 0.230 4.190 3.960 0.000 0.000 0.300 164 G C -1.739 173.133 174.900 -0.046 0.000 1.375 164 G CA -0.575 44.497 45.100 -0.046 0.000 0.885 164 G HN 0.311 nan 8.290 nan 0.000 0.599 165 T N 1.477 116.013 114.554 -0.030 0.000 2.848 165 T HA 0.647 4.997 4.350 0.000 0.000 0.285 165 T C -0.633 174.063 174.700 -0.008 0.000 0.995 165 T CA -0.713 61.371 62.100 -0.026 0.000 0.970 165 T CB 1.617 70.470 68.868 -0.025 0.000 0.976 165 T HN 0.430 nan 8.240 nan 0.000 0.441 166 K N 2.071 122.470 120.400 -0.002 0.000 2.270 166 K HA 0.701 5.021 4.320 0.000 0.000 0.255 166 K C -0.121 176.495 176.600 0.027 0.000 0.936 166 K CA -0.650 55.656 56.287 0.031 0.000 0.809 166 K CB 2.281 34.808 32.500 0.046 0.000 1.131 166 K HN 0.605 nan 8.250 nan 0.000 0.427 167 T N -0.227 114.357 114.554 0.051 0.000 2.907 167 T HA 0.438 4.788 4.350 0.000 0.000 0.290 167 T C -0.781 174.006 174.700 0.145 0.000 1.066 167 T CA -0.310 61.779 62.100 -0.019 0.000 1.012 167 T CB 0.282 69.063 68.868 -0.145 0.000 1.184 167 T HN 0.727 nan 8.240 nan 0.000 0.522 168 W N 1.411 122.753 121.300 0.069 0.000 5.121 168 W HA -0.133 4.528 4.660 0.000 0.000 0.372 168 W C -0.275 176.298 176.519 0.089 0.000 1.394 168 W CA -0.497 56.896 57.345 0.081 0.000 0.885 168 W CB -1.323 28.192 29.460 0.092 0.000 2.520 168 W HN 0.354 nan 8.180 nan 0.000 1.455 169 I N 1.007 121.724 120.570 0.245 0.000 2.301 169 I HA 0.106 4.277 4.170 0.000 0.000 0.292 169 I C 1.268 177.480 176.117 0.158 0.000 1.046 169 I CA -0.121 61.300 61.300 0.201 0.000 1.282 169 I CB 0.146 38.247 38.000 0.168 0.000 1.409 169 I HN -0.199 nan 8.210 nan 0.000 0.484 170 T N 7.552 122.189 114.554 0.139 0.000 2.928 170 T HA 0.039 4.389 4.350 0.000 0.000 0.305 170 T C 1.101 175.815 174.700 0.023 0.000 1.035 170 T CA 0.341 62.483 62.100 0.071 0.000 1.145 170 T CB 0.170 69.057 68.868 0.032 0.000 0.963 170 T HN 0.639 nan 8.240 nan 0.000 0.545 171 N N 0.535 119.222 118.700 -0.022 0.000 2.927 171 N HA -0.279 4.461 4.740 0.000 0.000 0.215 171 N C 1.729 177.236 175.510 -0.005 0.000 0.868 171 N CA 1.764 54.795 53.050 -0.032 0.000 1.075 171 N CB -1.719 36.740 38.487 -0.045 0.000 0.989 171 N HN 0.776 nan 8.380 nan 0.000 0.609 172 S N 0.969 116.681 115.700 0.019 0.000 2.408 172 S HA -0.172 4.298 4.470 0.000 0.000 0.241 172 S C -0.719 173.951 174.600 0.117 0.000 1.080 172 S CA 2.121 60.363 58.200 0.070 0.000 1.109 172 S CB -1.358 61.955 63.200 0.188 0.000 0.966 172 S HN 0.289 nan 8.310 nan 0.000 0.449 173 P HA -0.057 nan 4.420 nan 0.000 0.217 173 P C 1.090 178.453 177.300 0.105 0.000 1.148 173 P CA 1.467 64.630 63.100 0.105 0.000 0.828 173 P CB -0.217 31.533 31.700 0.084 0.000 0.783 174 M N -3.775 115.880 119.600 0.093 0.000 3.200 174 M HA 0.660 5.141 4.480 0.000 0.000 0.335 174 M C -0.541 175.777 176.300 0.031 0.000 1.446 174 M CA -0.756 54.596 55.300 0.087 0.000 0.691 174 M CB 1.176 33.853 32.600 0.128 0.000 1.409 174 M HN -0.318 nan 8.290 nan 0.000 0.488 175 A N 0.118 122.897 122.820 -0.069 0.000 2.320 175 A HA 0.694 5.014 4.320 0.000 0.000 0.334 175 A C -0.094 177.351 177.584 -0.231 0.000 1.147 175 A CA -0.542 51.330 52.037 -0.275 0.000 0.820 175 A CB 1.091 19.672 19.000 -0.698 0.000 1.218 175 A HN 0.589 nan 8.150 nan 0.000 0.482 176 D N -0.242 120.037 120.400 -0.202 0.000 2.514 176 D HA 0.118 4.758 4.640 0.000 0.000 0.249 176 D C -0.309 175.973 176.300 -0.030 0.000 1.036 176 D CA 0.555 54.535 54.000 -0.034 0.000 0.911 176 D CB 0.438 41.243 40.800 0.009 0.000 1.145 176 D HN 0.313 nan 8.370 nan 0.000 0.495 177 L N 0.606 121.707 121.223 -0.202 0.000 2.341 177 L HA 0.448 4.788 4.340 0.000 0.000 0.278 177 L C -1.673 175.014 176.870 -0.305 0.000 1.005 177 L CA -0.599 54.147 54.840 -0.156 0.000 0.818 177 L CB 1.473 43.392 42.059 -0.234 0.000 1.259 177 L HN -0.281 nan 8.230 nan 0.000 0.418 178 F N 4.646 124.535 119.950 -0.101 0.000 2.449 178 F HA 0.505 5.032 4.527 0.000 0.000 0.342 178 F C -0.130 175.585 175.800 -0.142 0.000 1.127 178 F CA -0.974 56.974 58.000 -0.086 0.000 0.975 178 F CB 1.924 40.884 39.000 -0.067 0.000 1.146 178 F HN 0.063 nan 8.300 nan 0.000 0.444 179 V N 5.204 125.112 119.914 -0.010 0.000 2.284 179 V HA 0.268 4.388 4.120 0.000 0.000 0.260 179 V C -0.143 175.766 176.094 -0.308 0.000 1.084 179 V CA -0.603 61.588 62.300 -0.182 0.000 0.894 179 V CB 0.504 32.259 31.823 -0.113 0.000 1.119 179 V HN 0.499 nan 8.190 nan 0.000 0.484 180 V N 3.529 123.266 119.914 -0.295 0.000 2.539 180 V HA 0.474 4.594 4.120 0.000 0.000 0.292 180 V C -0.600 175.252 176.094 -0.405 0.000 1.045 180 V CA -0.809 61.346 62.300 -0.243 0.000 0.945 180 V CB 1.579 33.348 31.823 -0.089 0.000 0.993 180 V HN 0.827 nan 8.190 nan 0.000 0.464 181 W N 2.510 123.744 121.300 -0.111 0.000 2.475 181 W HA 0.777 5.437 4.660 0.000 0.000 0.317 181 W C 0.061 176.568 176.519 -0.019 0.000 1.046 181 W CA -0.221 57.081 57.345 -0.071 0.000 1.215 181 W CB 1.729 31.072 29.460 -0.195 0.000 1.335 181 W HN 0.749 nan 8.180 nan 0.000 0.471 182 A N 3.117 126.091 122.820 0.257 0.000 2.469 182 A HA 0.815 5.135 4.320 0.000 0.000 0.299 182 A C -1.149 176.514 177.584 0.132 0.000 1.098 182 A CA -1.228 50.876 52.037 0.111 0.000 0.737 182 A CB 1.584 20.534 19.000 -0.083 0.000 1.312 182 A HN 0.663 nan 8.150 nan 0.000 0.414 183 R N 1.058 121.583 120.500 0.041 0.000 2.234 183 R HA 0.475 4.816 4.340 0.000 0.000 0.324 183 R C -0.589 175.718 176.300 0.013 0.000 1.054 183 R CA -0.294 55.826 56.100 0.034 0.000 0.912 183 R CB 0.070 30.375 30.300 0.009 0.000 1.030 183 R HN 0.800 nan 8.270 nan 0.000 0.455 184 C N 2.876 122.212 119.300 0.059 0.000 2.517 184 C HA 0.168 4.629 4.460 0.000 0.000 0.357 184 C C 1.799 176.827 174.990 0.064 0.000 1.485 184 C CA -0.613 58.453 59.018 0.081 0.000 2.148 184 C CB 0.952 28.785 27.740 0.155 0.000 2.019 184 C HN 0.853 nan 8.230 nan 0.000 0.576 185 E N 0.819 121.082 120.200 0.105 0.000 2.152 185 E HA -0.167 4.183 4.350 0.000 0.000 0.192 185 E C 1.670 178.318 176.600 0.080 0.000 0.983 185 E CA 1.294 57.757 56.400 0.106 0.000 0.818 185 E CB -0.089 29.703 29.700 0.153 0.000 0.758 185 E HN 0.726 nan 8.360 nan 0.000 0.467 186 D N -0.869 119.576 120.400 0.075 0.000 2.219 186 D HA -0.121 4.519 4.640 0.000 0.000 0.205 186 D C 1.508 177.832 176.300 0.040 0.000 0.970 186 D CA 1.360 55.391 54.000 0.050 0.000 0.851 186 D CB 0.230 41.054 40.800 0.041 0.000 0.943 186 D HN 0.311 nan 8.370 nan 0.000 0.488 187 G N 0.007 108.832 108.800 0.042 0.000 2.491 187 G HA2 -0.249 3.711 3.960 0.000 0.000 0.203 187 G HA3 -0.249 3.711 3.960 0.000 0.000 0.203 187 G C 0.378 175.294 174.900 0.027 0.000 1.052 187 G CA -0.026 45.092 45.100 0.031 0.000 0.675 187 G HN 0.473 nan 8.290 nan 0.000 0.504 188 C N 2.250 121.564 119.300 0.024 0.000 2.657 188 C HA 0.538 4.998 4.460 0.000 0.000 0.420 188 C C 1.136 176.144 174.990 0.030 0.000 1.323 188 C CA 0.279 59.307 59.018 0.017 0.000 1.894 188 C CB -0.730 27.013 27.740 0.005 0.000 2.681 188 C HN 0.770 nan 8.230 nan 0.000 0.613 189 I N 2.329 122.917 120.570 0.031 0.000 2.396 189 I HA 0.670 4.840 4.170 0.000 0.000 0.292 189 I C 0.039 176.216 176.117 0.100 0.000 0.999 189 I CA 0.129 61.472 61.300 0.073 0.000 1.310 189 I CB 0.551 38.585 38.000 0.057 0.000 1.404 189 I HN 0.627 nan 8.210 nan 0.000 0.496 190 R N 3.660 124.222 120.500 0.104 0.000 2.960 190 R HA 0.815 5.155 4.340 0.000 0.000 0.249 190 R C -0.449 175.698 176.300 -0.255 0.000 1.192 190 R CA -1.145 54.899 56.100 -0.092 0.000 1.035 190 R CB 1.647 31.706 30.300 -0.402 0.000 1.234 190 R HN 0.898 nan 8.270 nan 0.000 0.493 191 G N 0.835 109.146 108.800 -0.814 0.000 2.417 191 G HA2 0.594 4.554 3.960 0.000 0.000 0.320 191 G HA3 0.594 4.554 3.960 0.000 0.000 0.320 191 G C -1.144 173.045 174.900 -1.185 0.000 1.204 191 G CA -0.342 43.922 45.100 -1.393 0.000 0.923 191 G HN 0.237 nan 8.290 nan 0.000 0.466 192 F N 1.074 120.655 119.950 -0.614 0.000 2.480 192 F HA 0.499 5.026 4.527 0.000 0.000 0.329 192 F C 0.369 175.971 175.800 -0.330 0.000 1.091 192 F CA -0.880 56.884 58.000 -0.393 0.000 0.972 192 F CB 2.221 41.033 39.000 -0.313 0.000 1.150 192 F HN 0.068 nan 8.300 nan 0.000 0.467 193 L N 4.672 125.848 121.223 -0.079 0.000 2.264 193 L HA 0.512 4.852 4.340 0.000 0.000 0.289 193 L C -0.678 176.193 176.870 0.002 0.000 1.044 193 L CA -0.397 54.390 54.840 -0.090 0.000 0.807 193 L CB 0.890 42.875 42.059 -0.124 0.000 1.192 193 L HN 0.471 nan 8.230 nan 0.000 0.425 194 L N 3.250 124.494 121.223 0.035 0.000 2.354 194 L HA 0.574 4.914 4.340 0.000 0.000 0.269 194 L C -0.454 176.531 176.870 0.191 0.000 1.005 194 L CA -0.723 54.158 54.840 0.068 0.000 0.819 194 L CB 2.452 44.491 42.059 -0.034 0.000 1.311 194 L HN 0.588 nan 8.230 nan 0.000 0.423 195 E N 1.244 121.533 120.200 0.149 0.000 2.227 195 E HA 0.301 4.651 4.350 0.000 0.000 0.268 195 E C -1.072 175.644 176.600 0.193 0.000 0.907 195 E CA -0.991 55.535 56.400 0.210 0.000 0.786 195 E CB 2.524 32.318 29.700 0.157 0.000 1.191 195 E HN 0.430 nan 8.360 nan 0.000 0.411 196 K N 0.259 120.838 120.400 0.298 0.000 2.414 196 K HA 0.332 4.652 4.320 0.000 0.000 0.272 196 K C 0.757 177.417 176.600 0.099 0.000 0.993 196 K CA 0.413 56.836 56.287 0.225 0.000 0.964 196 K CB 0.518 33.180 32.500 0.270 0.000 0.925 196 K HN 0.667 nan 8.250 nan 0.000 0.487 197 G N 1.766 110.594 108.800 0.045 0.000 2.254 197 G HA2 -0.253 3.707 3.960 0.000 0.000 0.225 197 G HA3 -0.253 3.707 3.960 0.000 0.000 0.225 197 G C 0.123 175.024 174.900 0.002 0.000 1.003 197 G CA 0.007 45.123 45.100 0.027 0.000 0.622 197 G HN 0.568 nan 8.290 nan 0.000 0.507 198 M N 1.074 120.665 119.600 -0.015 0.000 2.252 198 M HA 0.270 4.750 4.480 0.000 0.000 0.348 198 M C 0.931 177.202 176.300 -0.048 0.000 1.334 198 M CA -0.084 55.197 55.300 -0.032 0.000 1.071 198 M CB 0.524 33.092 32.600 -0.054 0.000 1.763 198 M HN 0.273 nan 8.290 nan 0.000 0.452 199 R N 1.677 122.155 120.500 -0.036 0.000 2.489 199 R HA 0.280 4.620 4.340 0.000 0.000 0.287 199 R C 0.899 177.166 176.300 -0.055 0.000 1.053 199 R CA 1.624 57.701 56.100 -0.038 0.000 1.036 199 R CB 0.036 30.319 30.300 -0.027 0.000 0.966 199 R HN 0.884 nan 8.270 nan 0.000 0.432 200 G N 2.814 111.577 108.800 -0.061 0.000 2.284 200 G HA2 -0.262 3.698 3.960 0.000 0.000 0.216 200 G HA3 -0.262 3.698 3.960 0.000 0.000 0.216 200 G C -0.601 174.239 174.900 -0.100 0.000 1.009 200 G CA 0.028 45.086 45.100 -0.072 0.000 0.625 200 G HN 0.577 nan 8.290 nan 0.000 0.501 201 L N 3.128 124.273 121.223 -0.130 0.000 2.260 201 L HA 0.766 5.107 4.340 0.000 0.000 0.289 201 L C 0.292 177.061 176.870 -0.167 0.000 1.057 201 L CA -0.069 54.651 54.840 -0.200 0.000 0.811 201 L CB 1.315 43.187 42.059 -0.311 0.000 1.184 201 L HN 0.631 nan 8.230 nan 0.000 0.429 202 S N 3.566 119.179 115.700 -0.146 0.000 2.542 202 S HA 0.906 5.377 4.470 0.000 0.000 0.293 202 S C -0.350 174.209 174.600 -0.069 0.000 1.089 202 S CA -0.328 57.822 58.200 -0.084 0.000 0.961 202 S CB 1.887 65.054 63.200 -0.055 0.000 1.062 202 S HN 0.947 nan 8.310 nan 0.000 0.483 203 A N 2.529 125.348 122.820 -0.002 0.000 3.258 203 A HA 0.587 4.907 4.320 0.000 0.000 0.318 203 A C -2.421 175.192 177.584 0.048 0.000 0.990 203 A CA -1.456 50.615 52.037 0.056 0.000 0.885 203 A CB -0.190 18.931 19.000 0.201 0.000 1.090 203 A HN 0.659 nan 8.150 nan 0.000 0.479 204 P HA 0.066 nan 4.420 nan 0.000 0.270 204 P C -0.204 177.094 177.300 -0.004 0.000 1.227 204 P CA -0.046 63.053 63.100 -0.003 0.000 0.788 204 P CB 0.705 32.389 31.700 -0.025 0.000 0.926 205 R N 1.347 121.842 120.500 -0.008 0.000 2.598 205 R HA 0.533 4.874 4.340 0.000 0.000 0.279 205 R C -0.309 175.961 176.300 -0.049 0.000 0.984 205 R CA -0.832 55.262 56.100 -0.011 0.000 0.999 205 R CB 0.536 30.843 30.300 0.011 0.000 1.114 205 R HN 0.383 nan 8.270 nan 0.000 0.493 206 I N 3.593 124.123 120.570 -0.067 0.000 2.396 206 I HA 0.188 4.358 4.170 0.000 0.000 0.292 206 I C 0.085 176.175 176.117 -0.046 0.000 0.999 206 I CA -0.723 60.506 61.300 -0.117 0.000 1.310 206 I CB 1.668 39.518 38.000 -0.250 0.000 1.404 206 I HN 0.508 nan 8.210 nan 0.000 0.496 207 Q N 3.266 123.041 119.800 -0.040 0.000 2.297 207 Q HA 0.437 4.777 4.340 0.000 0.000 0.269 207 Q C 0.678 176.686 176.000 0.013 0.000 1.051 207 Q CA -0.444 55.351 55.803 -0.015 0.000 0.869 207 Q CB 1.722 30.453 28.738 -0.012 0.000 1.346 207 Q HN 0.946 nan 8.270 nan 0.000 0.457 208 G N 0.993 109.785 108.800 -0.012 0.000 2.147 208 G HA2 -0.289 3.672 3.960 0.000 0.000 0.244 208 G HA3 -0.289 3.672 3.960 0.000 0.000 0.244 208 G C -0.054 174.859 174.900 0.022 0.000 1.005 208 G CA 0.334 45.447 45.100 0.021 0.000 0.713 208 G HN 0.380 nan 8.290 nan 0.000 0.515 209 K N -0.827 119.541 120.400 -0.054 0.000 2.350 209 K HA 0.485 4.805 4.320 0.000 0.000 0.279 209 K C -0.160 176.295 176.600 -0.241 0.000 1.027 209 K CA -0.101 56.187 56.287 0.003 0.000 0.969 209 K CB 0.239 32.764 32.500 0.042 0.000 0.954 209 K HN 0.097 nan 8.250 nan 0.000 0.474 210 F N 1.141 121.122 119.950 0.051 0.000 2.749 210 F HA 0.199 4.726 4.527 0.000 0.000 0.380 210 F C -0.244 175.551 175.800 -0.008 0.000 1.365 210 F CA -0.255 57.756 58.000 0.019 0.000 1.186 210 F CB 1.219 40.230 39.000 0.018 0.000 1.080 210 F HN 0.306 nan 8.300 nan 0.000 0.513 211 S N 0.204 115.945 115.700 0.068 0.000 2.583 211 S HA 0.441 4.911 4.470 0.000 0.000 0.294 211 S C -0.461 174.125 174.600 -0.023 0.000 1.121 211 S CA -0.584 57.619 58.200 0.005 0.000 0.910 211 S CB 0.511 63.698 63.200 -0.022 0.000 1.102 211 S HN 0.331 nan 8.310 nan 0.000 0.451 212 L N 3.900 125.089 121.223 -0.056 0.000 3.660 212 L HA -0.249 4.092 4.340 0.000 0.000 0.440 212 L C 1.467 178.316 176.870 -0.035 0.000 1.262 212 L CA 0.442 55.251 54.840 -0.052 0.000 0.837 212 L CB -1.146 40.907 42.059 -0.011 0.000 1.689 212 L HN 0.748 nan 8.230 nan 0.000 0.890 213 R N 0.567 121.033 120.500 -0.057 0.000 2.092 213 R HA -0.048 4.292 4.340 0.000 0.000 0.231 213 R C 2.145 178.435 176.300 -0.017 0.000 1.119 213 R CA 1.408 57.476 56.100 -0.053 0.000 0.970 213 R CB -0.125 30.121 30.300 -0.090 0.000 0.864 213 R HN 0.584 nan 8.270 nan 0.000 0.440 214 A N 0.449 123.247 122.820 -0.037 0.000 2.239 214 A HA -0.001 4.320 4.320 0.000 0.000 0.209 214 A C 0.833 178.500 177.584 0.139 0.000 1.171 214 A CA 0.420 52.481 52.037 0.039 0.000 0.768 214 A CB 0.015 18.923 19.000 -0.153 0.000 0.790 214 A HN 0.159 nan 8.150 nan 0.000 0.478 215 S N -0.507 115.204 115.700 0.020 0.000 2.472 215 S HA 0.635 5.106 4.470 0.000 0.000 0.303 215 S C -0.086 174.473 174.600 -0.070 0.000 1.099 215 S CA -0.117 58.022 58.200 -0.102 0.000 1.077 215 S CB 1.059 64.206 63.200 -0.089 0.000 1.031 215 S HN 0.748 nan 8.310 nan 0.000 0.487 216 A N 3.806 126.530 122.820 -0.160 0.000 2.366 216 A HA 0.629 4.949 4.320 0.000 0.000 0.272 216 A C -0.009 177.576 177.584 0.001 0.000 1.135 216 A CA -0.256 51.778 52.037 -0.006 0.000 0.804 216 A CB 0.099 19.152 19.000 0.089 0.000 1.064 216 A HN 0.780 nan 8.150 nan 0.000 0.499 217 T N 1.375 115.965 114.554 0.058 0.000 2.921 217 T HA 0.724 5.074 4.350 0.000 0.000 0.297 217 T C 0.254 174.994 174.700 0.066 0.000 1.013 217 T CA 0.087 62.248 62.100 0.102 0.000 0.990 217 T CB 1.869 70.861 68.868 0.206 0.000 1.023 217 T HN 1.232 nan 8.240 nan 0.000 0.447 218 G N 1.624 110.460 108.800 0.061 0.000 2.911 218 G HA2 0.784 4.744 3.960 0.000 0.000 0.299 218 G HA3 0.784 4.744 3.960 0.000 0.000 0.299 218 G C -1.321 173.584 174.900 0.008 0.000 1.283 218 G CA -0.937 44.172 45.100 0.015 0.000 0.805 218 G HN 0.610 nan 8.290 nan 0.000 0.548 219 M N -0.541 119.058 119.600 -0.002 0.000 2.852 219 M HA 0.608 5.089 4.480 0.000 0.000 0.301 219 M C -1.046 175.280 176.300 0.043 0.000 1.229 219 M CA -0.674 54.624 55.300 -0.004 0.000 0.832 219 M CB 2.500 35.061 32.600 -0.065 0.000 1.726 219 M HN 0.198 nan 8.290 nan 0.000 0.497 220 I N 1.977 122.560 120.570 0.022 0.000 2.476 220 I HA 0.411 4.581 4.170 0.000 0.000 0.281 220 I C -1.232 174.849 176.117 -0.059 0.000 1.040 220 I CA -0.251 61.044 61.300 -0.008 0.000 1.094 220 I CB 1.244 39.261 38.000 0.029 0.000 1.219 220 I HN 0.497 nan 8.210 nan 0.000 0.450 221 I N 6.567 127.086 120.570 -0.084 0.000 2.336 221 I HA 0.441 4.611 4.170 0.000 0.000 0.292 221 I C -0.356 175.693 176.117 -0.113 0.000 0.991 221 I CA -0.430 60.821 61.300 -0.082 0.000 1.227 221 I CB 1.514 39.474 38.000 -0.066 0.000 1.366 221 I HN 0.441 nan 8.210 nan 0.000 0.466 222 M N 5.540 125.078 119.600 -0.103 0.000 2.046 222 M HA 0.303 4.784 4.480 0.000 0.000 0.309 222 M C -1.226 175.023 176.300 -0.085 0.000 0.935 222 M CA -0.515 54.715 55.300 -0.116 0.000 0.915 222 M CB 1.443 33.962 32.600 -0.135 0.000 1.474 222 M HN 0.328 nan 8.290 nan 0.000 0.415 223 D N 3.551 123.905 120.400 -0.077 0.000 2.638 223 D HA 0.305 4.945 4.640 0.000 0.000 0.245 223 D C 0.841 177.111 176.300 -0.051 0.000 1.176 223 D CA 0.299 54.266 54.000 -0.055 0.000 0.996 223 D CB 0.726 41.496 40.800 -0.048 0.000 1.012 223 D HN 1.015 nan 8.370 nan 0.000 0.515 224 G N 0.860 109.630 108.800 -0.049 0.000 2.324 224 G HA2 -0.241 3.719 3.960 0.000 0.000 0.292 224 G HA3 -0.241 3.719 3.960 0.000 0.000 0.292 224 G C 0.197 175.065 174.900 -0.052 0.000 1.079 224 G CA -0.435 44.641 45.100 -0.039 0.000 1.026 224 G HN 0.375 nan 8.290 nan 0.000 0.506 225 V N 0.665 120.534 119.914 -0.075 0.000 2.389 225 V HA 0.290 4.411 4.120 0.000 0.000 0.264 225 V C 0.879 176.933 176.094 -0.067 0.000 1.049 225 V CA -0.176 62.075 62.300 -0.082 0.000 0.932 225 V CB 1.424 33.174 31.823 -0.120 0.000 1.011 225 V HN 0.584 nan 8.190 nan 0.000 0.475 226 E N 4.407 124.584 120.200 -0.038 0.000 2.223 226 E HA 0.411 4.761 4.350 0.000 0.000 0.282 226 E C -1.055 175.554 176.600 0.015 0.000 1.046 226 E CA -0.337 56.057 56.400 -0.010 0.000 0.857 226 E CB 1.117 30.812 29.700 -0.009 0.000 1.055 226 E HN 0.539 nan 8.360 nan 0.000 0.409 227 V N 6.364 126.313 119.914 0.058 0.000 2.555 227 V HA 0.376 4.496 4.120 0.000 0.000 0.302 227 V C -2.257 173.948 176.094 0.185 0.000 1.038 227 V CA -2.164 60.202 62.300 0.110 0.000 0.887 227 V CB 1.522 33.423 31.823 0.130 0.000 0.991 227 V HN 0.751 nan 8.190 nan 0.000 0.434 228 P HA 0.225 nan 4.420 nan 0.000 0.274 228 P C 0.790 178.233 177.300 0.239 0.000 1.231 228 P CA -0.233 62.966 63.100 0.165 0.000 0.790 228 P CB 0.854 32.622 31.700 0.113 0.000 0.951 229 E N 1.486 121.838 120.200 0.253 0.000 2.118 229 E HA -0.225 4.125 4.350 0.000 0.000 0.195 229 E C 1.386 178.091 176.600 0.175 0.000 0.992 229 E CA 1.094 57.671 56.400 0.295 0.000 0.804 229 E CB -0.024 29.825 29.700 0.248 0.000 0.741 229 E HN 0.589 nan 8.360 nan 0.000 0.458 230 E N 0.405 120.681 120.200 0.126 0.000 2.515 230 E HA -0.139 4.211 4.350 0.000 0.000 0.201 230 E C 0.595 177.243 176.600 0.080 0.000 1.071 230 E CA 0.636 57.087 56.400 0.084 0.000 0.880 230 E CB -0.491 29.250 29.700 0.070 0.000 0.828 230 E HN 0.356 nan 8.360 nan 0.000 0.540 231 N N 0.480 119.237 118.700 0.095 0.000 2.205 231 N HA 0.092 4.832 4.740 0.000 0.000 0.201 231 N C -0.514 174.976 175.510 -0.033 0.000 1.128 231 N CA -0.176 52.918 53.050 0.073 0.000 0.867 231 N CB 1.099 39.653 38.487 0.113 0.000 0.996 231 N HN -0.079 nan 8.380 nan 0.000 0.503 232 V N 2.000 121.861 119.914 -0.088 0.000 2.546 232 V HA 0.129 4.249 4.120 0.000 0.000 0.284 232 V C 0.224 176.138 176.094 -0.300 0.000 1.050 232 V CA -0.516 61.569 62.300 -0.359 0.000 0.981 232 V CB 1.608 33.215 31.823 -0.360 0.000 0.990 232 V HN 0.128 nan 8.190 nan 0.000 0.474 233 L N 9.325 130.297 121.223 -0.418 0.000 2.433 233 L HA 0.258 4.599 4.340 0.000 0.000 0.284 233 L C -0.766 175.987 176.870 -0.194 0.000 1.120 233 L CA -1.243 53.446 54.840 -0.252 0.000 0.879 233 L CB 0.658 42.549 42.059 -0.280 0.000 1.232 233 L HN 0.481 nan 8.230 nan 0.000 0.454 234 P HA -0.069 nan 4.420 nan 0.000 0.228 234 P C 0.930 178.203 177.300 -0.044 0.000 1.151 234 P CA 0.797 63.851 63.100 -0.075 0.000 0.770 234 P CB 0.410 32.086 31.700 -0.041 0.000 0.786 235 G N -0.876 107.921 108.800 -0.006 0.000 3.337 235 G HA2 0.431 4.392 3.960 0.000 0.000 0.246 235 G HA3 0.431 4.392 3.960 0.000 0.000 0.246 235 G C 0.256 175.116 174.900 -0.068 0.000 1.131 235 G CA 0.185 45.312 45.100 0.047 0.000 0.773 235 G HN 0.439 nan 8.290 nan 0.000 0.544 236 A N -0.067 122.660 122.820 -0.155 0.000 2.651 236 A HA 0.633 4.953 4.320 0.000 0.000 0.290 236 A C 0.529 178.042 177.584 -0.118 0.000 1.185 236 A CA -0.307 51.578 52.037 -0.252 0.000 0.746 236 A CB 1.012 19.820 19.000 -0.321 0.000 1.213 236 A HN 0.006 nan 8.150 nan 0.000 0.429 237 S N 0.380 116.020 115.700 -0.100 0.000 2.593 237 S HA 0.306 4.777 4.470 0.000 0.000 0.217 237 S C 0.808 175.383 174.600 -0.041 0.000 0.966 237 S CA 0.918 59.080 58.200 -0.064 0.000 0.914 237 S CB 0.014 63.185 63.200 -0.049 0.000 0.776 237 S HN 0.844 nan 8.310 nan 0.000 0.523 238 S N -0.861 114.807 115.700 -0.052 0.000 2.724 238 S HA 0.358 4.829 4.470 0.000 0.000 0.278 238 S C -0.143 174.394 174.600 -0.104 0.000 1.190 238 S CA -0.639 57.534 58.200 -0.045 0.000 0.860 238 S CB -0.317 62.867 63.200 -0.028 0.000 1.206 238 S HN 0.010 nan 8.310 nan 0.000 0.507 239 L N 1.842 123.002 121.223 -0.105 0.000 2.468 239 L HA -0.031 4.310 4.340 0.000 0.000 0.225 239 L C 2.369 179.141 176.870 -0.164 0.000 1.139 239 L CA 2.136 56.850 54.840 -0.209 0.000 0.792 239 L CB -1.007 41.027 42.059 -0.040 0.000 0.916 239 L HN 0.773 nan 8.230 nan 0.000 0.446 240 G N -1.014 107.752 108.800 -0.056 0.000 2.572 240 G HA2 -0.001 3.959 3.960 0.000 0.000 0.216 240 G HA3 -0.001 3.959 3.960 0.000 0.000 0.216 240 G C 1.598 176.418 174.900 -0.133 0.000 1.133 240 G CA 0.533 45.636 45.100 0.004 0.000 0.791 240 G HN 0.488 nan 8.290 nan 0.000 0.538 241 G N 1.962 110.555 108.800 -0.345 0.000 2.484 241 G HA2 -0.105 3.855 3.960 0.000 0.000 0.215 241 G HA3 -0.105 3.855 3.960 0.000 0.000 0.215 241 G C 0.429 175.102 174.900 -0.379 0.000 1.219 241 G CA 1.297 46.116 45.100 -0.469 0.000 0.791 241 G HN 0.422 nan 8.290 nan 0.000 0.550 242 P HA -0.052 nan 4.420 nan 0.000 0.216 242 P C 1.467 178.645 177.300 -0.203 0.000 1.153 242 P CA 0.805 63.520 63.100 -0.642 0.000 0.844 242 P CB -0.180 30.838 31.700 -1.136 0.000 0.787 243 F N 0.894 120.737 119.950 -0.178 0.000 2.269 243 F HA 0.007 4.534 4.527 0.000 0.000 0.301 243 F C 2.645 178.437 175.800 -0.012 0.000 1.082 243 F CA 1.205 59.153 58.000 -0.086 0.000 1.360 243 F CB -1.704 37.239 39.000 -0.094 0.000 1.041 243 F HN -0.016 nan 8.300 nan 0.000 0.512 244 G N -1.117 107.819 108.800 0.228 0.000 2.394 244 G HA2 -0.191 3.769 3.960 0.000 0.000 0.214 244 G HA3 -0.191 3.769 3.960 0.000 0.000 0.214 244 G C 1.740 176.771 174.900 0.219 0.000 1.176 244 G CA 1.038 46.297 45.100 0.265 0.000 0.786 244 G HN 0.413 nan 8.290 nan 0.000 0.533 245 C N 0.454 119.907 119.300 0.255 0.000 2.453 245 C HA 0.128 4.588 4.460 0.000 0.000 0.277 245 C C 2.821 177.773 174.990 -0.064 0.000 1.262 245 C CA 0.173 59.252 59.018 0.101 0.000 1.718 245 C CB -1.232 26.666 27.740 0.262 0.000 2.031 245 C HN 0.397 nan 8.230 nan 0.000 0.480 246 L N 1.281 122.476 121.223 -0.045 0.000 2.034 246 L HA -0.269 4.072 4.340 0.000 0.000 0.217 246 L C 2.354 179.229 176.870 0.008 0.000 1.077 246 L CA 1.957 56.762 54.840 -0.058 0.000 0.769 246 L CB -0.794 41.315 42.059 0.084 0.000 0.890 246 L HN 0.437 nan 8.230 nan 0.000 0.435 247 N N -0.114 118.618 118.700 0.053 0.000 2.120 247 N HA -0.173 4.567 4.740 0.000 0.000 0.188 247 N C 1.560 177.100 175.510 0.049 0.000 1.024 247 N CA 1.118 54.206 53.050 0.064 0.000 0.852 247 N CB -0.149 38.377 38.487 0.066 0.000 1.003 247 N HN 0.277 nan 8.380 nan 0.000 0.424 248 N N 0.116 118.794 118.700 -0.036 0.000 2.289 248 N HA -0.109 4.631 4.740 0.000 0.000 0.184 248 N C 1.410 176.975 175.510 0.092 0.000 1.016 248 N CA 1.045 54.070 53.050 -0.042 0.000 0.872 248 N CB -0.110 38.170 38.487 -0.345 0.000 0.973 248 N HN 0.286 nan 8.380 nan 0.000 0.433 249 A N 1.584 124.412 122.820 0.014 0.000 1.874 249 A HA -0.035 4.285 4.320 0.000 0.000 0.214 249 A C 2.225 179.840 177.584 0.053 0.000 1.189 249 A CA 0.746 52.793 52.037 0.016 0.000 0.615 249 A CB -0.333 18.601 19.000 -0.111 0.000 0.830 249 A HN 0.178 nan 8.150 nan 0.000 0.443 250 R N -1.902 118.635 120.500 0.061 0.000 2.127 250 R HA -0.176 4.165 4.340 0.000 0.000 0.238 250 R C 2.061 178.407 176.300 0.076 0.000 1.134 250 R CA 1.686 57.823 56.100 0.061 0.000 0.975 250 R CB -0.574 29.764 30.300 0.063 0.000 0.865 250 R HN 0.738 nan 8.270 nan 0.000 0.447 251 Y N 0.744 121.059 120.300 0.025 0.000 2.097 251 Y HA -0.201 4.349 4.550 0.000 0.000 0.282 251 Y C 2.438 178.373 175.900 0.058 0.000 1.152 251 Y CA 1.812 59.950 58.100 0.064 0.000 1.136 251 Y CB -0.659 37.858 38.460 0.095 0.000 0.975 251 Y HN 0.064 nan 8.280 nan 0.000 0.498 252 G N 0.460 109.223 108.800 -0.062 0.000 2.442 252 G HA2 -0.270 3.691 3.960 0.000 0.000 0.219 252 G HA3 -0.270 3.691 3.960 0.000 0.000 0.219 252 G C 1.621 176.431 174.900 -0.151 0.000 1.141 252 G CA 1.416 46.322 45.100 -0.323 0.000 0.763 252 G HN 0.541 nan 8.290 nan 0.000 0.554 253 I N 1.241 121.780 120.570 -0.052 0.000 2.315 253 I HA -0.119 4.052 4.170 0.000 0.000 0.248 253 I C 3.264 179.352 176.117 -0.048 0.000 1.117 253 I CA 0.785 62.084 61.300 -0.003 0.000 1.404 253 I CB -0.236 37.801 38.000 0.062 0.000 1.071 253 I HN 0.231 nan 8.210 nan 0.000 0.419 254 A N 0.408 123.161 122.820 -0.112 0.000 1.908 254 A HA -0.233 4.087 4.320 0.000 0.000 0.218 254 A C 1.994 179.435 177.584 -0.239 0.000 1.181 254 A CA 1.586 53.507 52.037 -0.193 0.000 0.627 254 A CB -0.995 17.850 19.000 -0.259 0.000 0.818 254 A HN 0.531 nan 8.150 nan 0.000 0.445 255 W N -0.393 120.718 121.300 -0.315 0.000 2.441 255 W HA 0.131 4.791 4.660 0.000 0.000 0.302 255 W C 2.569 178.989 176.519 -0.165 0.000 1.191 255 W CA 1.139 58.322 57.345 -0.270 0.000 1.327 255 W CB -0.817 28.417 29.460 -0.376 0.000 1.128 255 W HN 0.365 nan 8.180 nan 0.000 0.522 256 G N 1.075 109.929 108.800 0.090 0.000 2.628 256 G HA2 -0.387 3.573 3.960 0.000 0.000 0.217 256 G HA3 -0.387 3.573 3.960 0.000 0.000 0.217 256 G C 1.513 176.445 174.900 0.053 0.000 1.240 256 G CA 2.820 47.960 45.100 0.067 0.000 0.792 256 G HN 0.309 nan 8.290 nan 0.000 0.593 257 V N -0.332 119.595 119.914 0.022 0.000 2.511 257 V HA -0.197 3.923 4.120 0.000 0.000 0.257 257 V C 2.693 178.797 176.094 0.017 0.000 1.088 257 V CA 2.049 64.360 62.300 0.018 0.000 1.098 257 V CB -0.670 31.147 31.823 -0.009 0.000 0.674 257 V HN 0.372 nan 8.190 nan 0.000 0.470 258 L N 0.904 122.124 121.223 -0.004 0.000 2.201 258 L HA 0.045 4.386 4.340 0.000 0.000 0.212 258 L C 2.772 179.654 176.870 0.020 0.000 1.105 258 L CA 1.429 56.260 54.840 -0.015 0.000 0.775 258 L CB -1.037 40.982 42.059 -0.068 0.000 0.913 258 L HN 0.523 nan 8.230 nan 0.000 0.440 259 G N -0.632 108.202 108.800 0.056 0.000 2.403 259 G HA2 -0.139 3.821 3.960 0.000 0.000 0.216 259 G HA3 -0.139 3.821 3.960 0.000 0.000 0.216 259 G C 1.769 176.714 174.900 0.074 0.000 1.154 259 G CA 0.656 45.795 45.100 0.065 0.000 0.784 259 G HN 0.430 nan 8.290 nan 0.000 0.538 260 A N 0.888 123.771 122.820 0.105 0.000 1.930 260 A HA 0.064 4.385 4.320 0.000 0.000 0.217 260 A C 2.680 180.305 177.584 0.068 0.000 1.175 260 A CA 2.140 54.276 52.037 0.164 0.000 0.627 260 A CB -0.469 18.710 19.000 0.300 0.000 0.815 260 A HN 0.293 nan 8.150 nan 0.000 0.443 261 S N -0.154 115.575 115.700 0.049 0.000 2.355 261 S HA -0.159 4.312 4.470 0.000 0.000 0.222 261 S C 1.830 176.422 174.600 -0.013 0.000 1.031 261 S CA 1.461 59.675 58.200 0.023 0.000 0.993 261 S CB -0.351 62.859 63.200 0.017 0.000 0.859 261 S HN 0.701 nan 8.310 nan 0.000 0.453 262 E N 0.216 120.383 120.200 -0.055 0.000 2.118 262 E HA -0.172 4.179 4.350 0.000 0.000 0.195 262 E C 1.771 178.141 176.600 -0.383 0.000 0.992 262 E CA 1.143 57.415 56.400 -0.214 0.000 0.804 262 E CB -0.232 29.326 29.700 -0.238 0.000 0.741 262 E HN 0.520 nan 8.360 nan 0.000 0.458 263 F N 0.845 120.604 119.950 -0.318 0.000 2.134 263 F HA -0.217 4.310 4.527 0.000 0.000 0.299 263 F C 2.107 177.787 175.800 -0.200 0.000 1.097 263 F CA 1.114 58.943 58.000 -0.284 0.000 1.264 263 F CB -0.284 38.526 39.000 -0.317 0.000 1.001 263 F HN 0.032 nan 8.300 nan 0.000 0.479 264 C N 0.093 119.407 119.300 0.024 0.000 2.440 264 C HA -0.102 4.358 4.460 0.000 0.000 0.278 264 C C 2.661 177.635 174.990 -0.027 0.000 1.295 264 C CA 0.747 59.776 59.018 0.017 0.000 1.738 264 C CB -1.478 26.286 27.740 0.039 0.000 1.987 264 C HN 0.643 nan 8.230 nan 0.000 0.492 265 L N 0.743 121.965 121.223 -0.002 0.000 1.994 265 L HA -0.168 4.172 4.340 0.000 0.000 0.208 265 L C 2.518 179.476 176.870 0.147 0.000 1.071 265 L CA 2.033 56.923 54.840 0.084 0.000 0.745 265 L CB -1.149 41.011 42.059 0.169 0.000 0.892 265 L HN 0.471 nan 8.230 nan 0.000 0.431 266 H N -1.780 117.268 119.070 -0.036 0.000 2.421 266 H HA -0.119 4.437 4.556 0.000 0.000 0.298 266 H C 1.827 177.071 175.328 -0.140 0.000 1.087 266 H CA 1.258 57.283 56.048 -0.037 0.000 1.330 266 H CB -0.019 29.720 29.762 -0.040 0.000 1.388 266 H HN 0.424 nan 8.280 nan 0.000 0.526 267 T N 0.397 114.879 114.554 -0.120 0.000 2.812 267 T HA -0.052 4.298 4.350 0.000 0.000 0.264 267 T C 2.367 177.074 174.700 0.013 0.000 1.042 267 T CA 0.829 62.864 62.100 -0.108 0.000 1.140 267 T CB -0.213 68.552 68.868 -0.172 0.000 0.870 267 T HN 0.429 nan 8.240 nan 0.000 0.445 268 A N 1.950 124.767 122.820 -0.005 0.000 1.873 268 A HA -0.070 4.250 4.320 0.000 0.000 0.215 268 A C 2.276 179.875 177.584 0.024 0.000 1.186 268 A CA 1.758 53.803 52.037 0.013 0.000 0.616 268 A CB -0.626 18.368 19.000 -0.010 0.000 0.823 268 A HN 0.427 nan 8.150 nan 0.000 0.442 269 R N -0.971 119.505 120.500 -0.041 0.000 2.094 269 R HA -0.223 4.117 4.340 0.000 0.000 0.239 269 R C 2.342 178.588 176.300 -0.090 0.000 1.137 269 R CA 1.979 57.999 56.100 -0.134 0.000 0.943 269 R CB -0.333 29.773 30.300 -0.324 0.000 0.850 269 R HN 0.483 nan 8.270 nan 0.000 0.433 270 Q N -0.303 119.473 119.800 -0.040 0.000 2.002 270 Q HA -0.230 4.110 4.340 0.000 0.000 0.204 270 Q C 1.942 177.968 176.000 0.044 0.000 0.988 270 Q CA 1.891 57.693 55.803 -0.003 0.000 0.843 270 Q CB -0.737 28.022 28.738 0.035 0.000 0.908 270 Q HN 0.480 nan 8.270 nan 0.000 0.420 271 Y N 0.962 121.246 120.300 -0.027 0.000 2.102 271 Y HA -0.316 4.234 4.550 0.000 0.000 0.280 271 Y C 2.228 178.106 175.900 -0.036 0.000 1.178 271 Y CA 2.032 60.121 58.100 -0.018 0.000 1.146 271 Y CB -0.416 38.028 38.460 -0.027 0.000 0.968 271 Y HN 0.180 nan 8.280 nan 0.000 0.504 272 A N -0.363 122.525 122.820 0.114 0.000 1.978 272 A HA -0.161 4.159 4.320 0.000 0.000 0.220 272 A C 2.232 179.787 177.584 -0.049 0.000 1.170 272 A CA 1.872 53.926 52.037 0.028 0.000 0.636 272 A CB -0.943 18.065 19.000 0.014 0.000 0.810 272 A HN 0.566 nan 8.150 nan 0.000 0.448 273 L N -1.060 120.124 121.223 -0.065 0.000 2.127 273 L HA -0.067 4.273 4.340 0.000 0.000 0.203 273 L C 1.982 178.797 176.870 -0.092 0.000 1.080 273 L CA 1.034 55.829 54.840 -0.075 0.000 0.768 273 L CB -0.561 41.452 42.059 -0.077 0.000 0.924 273 L HN 0.259 nan 8.230 nan 0.000 0.444 274 D N 0.089 120.417 120.400 -0.120 0.000 2.117 274 D HA -0.116 4.525 4.640 0.000 0.000 0.198 274 D C 1.212 177.378 176.300 -0.224 0.000 0.982 274 D CA 0.811 54.719 54.000 -0.153 0.000 0.828 274 D CB -0.074 40.635 40.800 -0.152 0.000 0.967 274 D HN -0.003 nan 8.370 nan 0.000 0.464 275 R N 0.772 121.052 120.500 -0.366 0.000 2.340 275 R HA 0.243 4.583 4.340 0.000 0.000 0.300 275 R C -0.471 175.721 176.300 -0.180 0.000 1.069 275 R CA 0.190 56.062 56.100 -0.379 0.000 0.984 275 R CB 0.227 30.121 30.300 -0.678 0.000 1.003 275 R HN -0.122 nan 8.270 nan 0.000 0.459 276 M N 3.659 123.182 119.600 -0.128 0.000 2.456 276 M HA 0.417 4.897 4.480 0.000 0.000 0.324 276 M C -0.791 175.476 176.300 -0.055 0.000 1.124 276 M CA -0.940 54.321 55.300 -0.065 0.000 0.959 276 M CB 2.340 34.908 32.600 -0.053 0.000 1.692 276 M HN 0.455 nan 8.290 nan 0.000 0.444 277 Q N 1.947 121.745 119.800 -0.005 0.000 2.320 277 Q HA 0.393 4.734 4.340 0.000 0.000 0.272 277 Q C -0.967 175.098 176.000 0.109 0.000 1.023 277 Q CA -0.342 55.429 55.803 -0.055 0.000 0.855 277 Q CB 2.374 31.093 28.738 -0.033 0.000 1.367 277 Q HN 0.791 nan 8.270 nan 0.000 0.406 278 F N 0.774 120.712 119.950 -0.020 0.000 2.965 278 F HA -0.257 4.270 4.527 0.000 0.000 0.287 278 F C 1.130 176.918 175.800 -0.019 0.000 0.790 278 F CA 1.454 59.443 58.000 -0.017 0.000 1.279 278 F CB -1.760 37.230 39.000 -0.016 0.000 1.409 278 F HN 0.905 nan 8.300 nan 0.000 0.446 279 G N -1.739 107.107 108.800 0.076 0.000 2.253 279 G HA2 -0.107 3.853 3.960 0.000 0.000 0.251 279 G HA3 -0.107 3.853 3.960 0.000 0.000 0.251 279 G C 0.151 175.073 174.900 0.037 0.000 0.998 279 G CA 0.409 45.537 45.100 0.046 0.000 0.621 279 G HN 1.519 nan 8.290 nan 0.000 0.524 280 V N -2.668 117.281 119.914 0.059 0.000 3.158 280 V HA 0.936 5.056 4.120 0.000 0.000 0.315 280 V C -2.429 173.678 176.094 0.021 0.000 1.148 280 V CA -2.269 60.049 62.300 0.031 0.000 1.042 280 V CB 1.951 33.792 31.823 0.031 0.000 1.101 280 V HN 0.161 nan 8.190 nan 0.000 0.448 281 P HA 0.324 nan 4.420 nan 0.000 0.280 281 P C 0.956 178.254 177.300 -0.003 0.000 1.244 281 P CA -0.245 62.842 63.100 -0.021 0.000 0.784 281 P CB 1.453 33.131 31.700 -0.035 0.000 0.913 282 L N 2.925 124.147 121.223 -0.001 0.000 2.089 282 L HA -0.256 4.084 4.340 0.000 0.000 0.213 282 L C 2.521 179.396 176.870 0.007 0.000 1.079 282 L CA 2.120 56.975 54.840 0.026 0.000 0.758 282 L CB -1.191 40.894 42.059 0.043 0.000 0.891 282 L HN 0.393 nan 8.230 nan 0.000 0.433 283 A N -0.693 122.118 122.820 -0.015 0.000 2.234 283 A HA -0.192 4.128 4.320 0.000 0.000 0.216 283 A C 2.322 179.887 177.584 -0.032 0.000 1.167 283 A CA 1.119 53.136 52.037 -0.032 0.000 0.698 283 A CB -0.506 18.461 19.000 -0.056 0.000 0.779 283 A HN 0.233 nan 8.150 nan 0.000 0.475 284 R N 0.508 120.995 120.500 -0.021 0.000 2.297 284 R HA 0.052 4.392 4.340 0.000 0.000 0.197 284 R C -0.655 175.631 176.300 -0.025 0.000 0.943 284 R CA 0.105 56.192 56.100 -0.022 0.000 1.038 284 R CB -0.255 30.036 30.300 -0.015 0.000 0.957 284 R HN 0.545 nan 8.270 nan 0.000 0.484 285 N N 1.084 119.771 118.700 -0.022 0.000 2.479 285 N HA 0.059 4.799 4.740 0.000 0.000 0.285 285 N C 0.681 176.173 175.510 -0.030 0.000 1.075 285 N CA -0.224 52.808 53.050 -0.031 0.000 0.967 285 N CB 1.373 39.843 38.487 -0.028 0.000 1.137 285 N HN 0.049 nan 8.380 nan 0.000 0.472 286 Q N 0.626 120.405 119.800 -0.035 0.000 2.061 286 Q HA -0.129 4.212 4.340 0.000 0.000 0.204 286 Q C 1.360 177.344 176.000 -0.027 0.000 0.984 286 Q CA 1.268 57.052 55.803 -0.032 0.000 0.846 286 Q CB -0.043 28.674 28.738 -0.034 0.000 0.902 286 Q HN 0.416 nan 8.270 nan 0.000 0.421 287 L N 0.370 121.577 121.223 -0.028 0.000 2.187 287 L HA -0.193 4.147 4.340 0.000 0.000 0.213 287 L C 2.022 178.882 176.870 -0.015 0.000 1.100 287 L CA 1.395 56.222 54.840 -0.022 0.000 0.765 287 L CB -0.429 41.617 42.059 -0.022 0.000 0.904 287 L HN 0.300 nan 8.230 nan 0.000 0.437 288 I N -1.265 119.296 120.570 -0.014 0.000 2.400 288 I HA -0.172 3.998 4.170 0.000 0.000 0.248 288 I C 2.357 178.463 176.117 -0.018 0.000 1.109 288 I CA 0.862 62.156 61.300 -0.010 0.000 1.425 288 I CB -0.927 37.070 38.000 -0.004 0.000 1.094 288 I HN 0.401 nan 8.210 nan 0.000 0.425 289 Q N 0.685 120.471 119.800 -0.024 0.000 2.119 289 Q HA -0.234 4.107 4.340 0.000 0.000 0.201 289 Q C 2.170 178.158 176.000 -0.020 0.000 0.972 289 Q CA 1.247 57.033 55.803 -0.028 0.000 0.847 289 Q CB -0.224 28.495 28.738 -0.031 0.000 0.903 289 Q HN 0.465 nan 8.270 nan 0.000 0.433 290 K N 1.583 121.973 120.400 -0.017 0.000 2.097 290 K HA -0.160 4.160 4.320 0.000 0.000 0.206 290 K C 1.858 178.455 176.600 -0.005 0.000 1.049 290 K CA 1.170 57.451 56.287 -0.011 0.000 0.933 290 K CB 0.127 32.619 32.500 -0.013 0.000 0.717 290 K HN 0.036 nan 8.250 nan 0.000 0.442 291 K N 0.596 120.992 120.400 -0.007 0.000 2.026 291 K HA -0.111 4.209 4.320 0.000 0.000 0.208 291 K C 2.181 178.783 176.600 0.003 0.000 1.048 291 K CA 1.501 57.786 56.287 -0.003 0.000 0.929 291 K CB -0.163 32.334 32.500 -0.006 0.000 0.713 291 K HN 0.171 nan 8.250 nan 0.000 0.439 292 L N 0.553 121.773 121.223 -0.004 0.000 2.083 292 L HA -0.173 4.168 4.340 0.000 0.000 0.209 292 L C 2.629 179.513 176.870 0.023 0.000 1.083 292 L CA 0.967 55.807 54.840 -0.001 0.000 0.752 292 L CB -0.668 41.368 42.059 -0.037 0.000 0.899 292 L HN 0.216 nan 8.230 nan 0.000 0.433 293 A N 0.211 123.042 122.820 0.017 0.000 1.865 293 A HA -0.246 4.075 4.320 0.000 0.000 0.217 293 A C 1.970 179.579 177.584 0.042 0.000 1.191 293 A CA 2.093 54.150 52.037 0.033 0.000 0.623 293 A CB -0.559 18.449 19.000 0.013 0.000 0.826 293 A HN 0.385 nan 8.150 nan 0.000 0.444 294 D N -0.395 120.021 120.400 0.027 0.000 2.144 294 D HA -0.125 4.516 4.640 0.000 0.000 0.200 294 D C 2.095 178.417 176.300 0.036 0.000 0.978 294 D CA 1.417 55.433 54.000 0.027 0.000 0.833 294 D CB -0.346 40.463 40.800 0.014 0.000 0.961 294 D HN 0.527 nan 8.370 nan 0.000 0.470 295 M N 0.135 119.759 119.600 0.040 0.000 2.067 295 M HA -0.153 4.327 4.480 0.000 0.000 0.260 295 M C 2.296 178.639 176.300 0.072 0.000 1.069 295 M CA 0.982 56.311 55.300 0.048 0.000 1.117 295 M CB -0.370 32.260 32.600 0.049 0.000 1.334 295 M HN 0.020 nan 8.290 nan 0.000 0.407 296 L N 0.462 121.746 121.223 0.102 0.000 2.042 296 L HA -0.151 4.189 4.340 0.000 0.000 0.210 296 L C 2.272 179.213 176.870 0.119 0.000 1.076 296 L CA 2.063 56.990 54.840 0.144 0.000 0.749 296 L CB -1.105 41.074 42.059 0.200 0.000 0.893 296 L HN 0.244 nan 8.230 nan 0.000 0.432 297 T N -0.431 114.179 114.554 0.094 0.000 2.708 297 T HA -0.134 4.216 4.350 0.000 0.000 0.266 297 T C 1.719 176.453 174.700 0.055 0.000 1.037 297 T CA 1.547 63.692 62.100 0.075 0.000 1.146 297 T CB -0.190 68.710 68.868 0.053 0.000 0.865 297 T HN 0.370 nan 8.240 nan 0.000 0.435 298 E N 0.770 120.995 120.200 0.042 0.000 2.106 298 E HA 0.029 4.379 4.350 0.000 0.000 0.192 298 E C 2.289 178.899 176.600 0.017 0.000 0.984 298 E CA 0.551 56.965 56.400 0.023 0.000 0.806 298 E CB -0.360 29.349 29.700 0.016 0.000 0.750 298 E HN 0.510 nan 8.360 nan 0.000 0.458 299 I N 1.051 121.639 120.570 0.031 0.000 2.142 299 I HA -0.279 3.892 4.170 0.000 0.000 0.240 299 I C 2.327 178.454 176.117 0.017 0.000 1.078 299 I CA 1.442 62.752 61.300 0.017 0.000 1.343 299 I CB -0.559 37.467 38.000 0.043 0.000 1.046 299 I HN 0.087 nan 8.210 nan 0.000 0.405 300 T N 1.558 116.151 114.554 0.065 0.000 2.635 300 T HA -0.205 4.145 4.350 0.000 0.000 0.267 300 T C 1.964 176.738 174.700 0.123 0.000 1.040 300 T CA 1.465 63.635 62.100 0.117 0.000 1.156 300 T CB -0.515 68.439 68.868 0.143 0.000 0.863 300 T HN 0.221 nan 8.240 nan 0.000 0.430 301 L N 0.586 121.848 121.223 0.066 0.000 2.013 301 L HA -0.118 4.222 4.340 0.000 0.000 0.212 301 L C 2.996 179.864 176.870 -0.003 0.000 1.073 301 L CA 1.588 56.450 54.840 0.038 0.000 0.753 301 L CB -1.059 41.008 42.059 0.013 0.000 0.890 301 L HN 0.398 nan 8.230 nan 0.000 0.432 302 G N -0.256 108.514 108.800 -0.050 0.000 2.433 302 G HA2 -0.220 3.741 3.960 0.000 0.000 0.216 302 G HA3 -0.220 3.741 3.960 0.000 0.000 0.216 302 G C 1.609 176.365 174.900 -0.239 0.000 1.186 302 G CA 0.606 45.625 45.100 -0.136 0.000 0.779 302 G HN 0.191 nan 8.290 nan 0.000 0.543 303 L N -0.243 120.840 121.223 -0.233 0.000 1.963 303 L HA -0.228 4.112 4.340 0.000 0.000 0.220 303 L C 2.807 179.428 176.870 -0.414 0.000 1.076 303 L CA 1.775 56.381 54.840 -0.389 0.000 0.772 303 L CB -0.624 41.268 42.059 -0.278 0.000 0.892 303 L HN 0.315 nan 8.230 nan 0.000 0.435 304 H N -0.931 118.050 119.070 -0.149 0.000 2.457 304 H HA -0.121 4.435 4.556 0.000 0.000 0.297 304 H C 2.129 177.397 175.328 -0.099 0.000 1.092 304 H CA 1.284 57.281 56.048 -0.086 0.000 1.309 304 H CB 0.025 29.764 29.762 -0.038 0.000 1.382 304 H HN 0.452 nan 8.280 nan 0.000 0.535 305 A N 0.415 123.203 122.820 -0.053 0.000 1.854 305 A HA -0.134 4.186 4.320 0.000 0.000 0.214 305 A C 2.816 180.314 177.584 -0.144 0.000 1.192 305 A CA 1.164 53.158 52.037 -0.072 0.000 0.611 305 A CB -1.081 17.864 19.000 -0.092 0.000 0.832 305 A HN 0.459 nan 8.150 nan 0.000 0.442 306 C N -1.088 117.988 119.300 -0.373 0.000 2.401 306 C HA -0.124 4.336 4.460 0.000 0.000 0.276 306 C C 2.562 177.443 174.990 -0.182 0.000 1.233 306 C CA 1.303 59.955 59.018 -0.609 0.000 1.753 306 C CB -1.471 25.270 27.740 -1.666 0.000 2.029 306 C HN 0.694 nan 8.230 nan 0.000 0.478 307 L N 1.411 122.551 121.223 -0.139 0.000 1.971 307 L HA -0.212 4.129 4.340 0.000 0.000 0.215 307 L C 2.608 179.615 176.870 0.228 0.000 1.072 307 L CA 2.627 57.614 54.840 0.244 0.000 0.758 307 L CB -1.255 40.867 42.059 0.105 0.000 0.889 307 L HN 0.376 nan 8.230 nan 0.000 0.433 308 Q N -0.532 119.343 119.800 0.125 0.000 2.062 308 Q HA -0.277 4.063 4.340 0.000 0.000 0.209 308 Q C 2.176 178.262 176.000 0.144 0.000 0.996 308 Q CA 2.722 58.595 55.803 0.117 0.000 0.859 308 Q CB -0.978 27.807 28.738 0.077 0.000 0.920 308 Q HN 0.523 nan 8.270 nan 0.000 0.415 309 L N 0.094 121.413 121.223 0.161 0.000 2.042 309 L HA -0.033 4.307 4.340 0.000 0.000 0.210 309 L C 2.148 179.190 176.870 0.288 0.000 1.076 309 L CA 2.462 57.427 54.840 0.209 0.000 0.749 309 L CB -1.251 40.953 42.059 0.242 0.000 0.893 309 L HN 0.399 nan 8.230 nan 0.000 0.432 310 G N -0.815 108.265 108.800 0.467 0.000 2.476 310 G HA2 -0.299 3.661 3.960 0.000 0.000 0.218 310 G HA3 -0.299 3.661 3.960 0.000 0.000 0.218 310 G C 1.661 176.669 174.900 0.181 0.000 1.164 310 G CA 0.767 46.133 45.100 0.444 0.000 0.768 310 G HN 0.273 nan 8.290 nan 0.000 0.560 311 R N 0.295 120.895 120.500 0.168 0.000 2.070 311 R HA 0.067 4.407 4.340 0.000 0.000 0.232 311 R C 2.734 179.072 176.300 0.063 0.000 1.138 311 R CA 0.761 56.920 56.100 0.098 0.000 0.936 311 R CB -1.389 28.968 30.300 0.096 0.000 0.839 311 R HN 0.426 nan 8.270 nan 0.000 0.429 312 L N 0.991 122.255 121.223 0.068 0.000 2.129 312 L HA -0.195 4.146 4.340 0.000 0.000 0.212 312 L C 2.684 179.565 176.870 0.019 0.000 1.087 312 L CA 1.412 56.278 54.840 0.044 0.000 0.757 312 L CB -0.446 41.643 42.059 0.051 0.000 0.896 312 L HN 0.232 nan 8.230 nan 0.000 0.434 313 K N 0.161 120.561 120.400 -0.001 0.000 2.002 313 K HA -0.198 4.122 4.320 0.000 0.000 0.209 313 K C 1.653 178.225 176.600 -0.047 0.000 1.048 313 K CA 1.732 57.980 56.287 -0.065 0.000 0.930 313 K CB -0.040 32.333 32.500 -0.212 0.000 0.714 313 K HN 0.256 nan 8.250 nan 0.000 0.438 314 D N 0.652 121.033 120.400 -0.032 0.000 2.311 314 D HA -0.140 4.501 4.640 0.000 0.000 0.212 314 D C 1.240 177.540 176.300 -0.001 0.000 0.972 314 D CA 1.122 55.112 54.000 -0.016 0.000 0.887 314 D CB 0.130 40.929 40.800 -0.003 0.000 0.915 314 D HN 0.406 nan 8.370 nan 0.000 0.497 315 Q N -0.084 119.719 119.800 0.005 0.000 2.319 315 Q HA 0.027 4.367 4.340 0.000 0.000 0.202 315 Q C -0.279 175.727 176.000 0.009 0.000 0.896 315 Q CA -0.146 55.664 55.803 0.011 0.000 0.942 315 Q CB 0.836 29.584 28.738 0.017 0.000 1.083 315 Q HN 0.098 nan 8.270 nan 0.000 0.510 316 D N 0.732 121.134 120.400 0.004 0.000 2.746 316 D HA -0.158 4.483 4.640 0.000 0.000 0.236 316 D C -0.378 175.928 176.300 0.011 0.000 1.129 316 D CA 0.829 54.834 54.000 0.007 0.000 0.691 316 D CB -0.397 40.410 40.800 0.011 0.000 1.077 316 D HN 0.238 nan 8.370 nan 0.000 0.432 317 K N -0.474 119.933 120.400 0.012 0.000 2.676 317 K HA 0.361 4.681 4.320 0.000 0.000 0.205 317 K C -0.008 176.604 176.600 0.020 0.000 1.084 317 K CA -0.012 56.285 56.287 0.017 0.000 1.057 317 K CB 1.465 33.977 32.500 0.019 0.000 0.791 317 K HN 0.196 nan 8.250 nan 0.000 0.484 318 A N 0.846 123.675 122.820 0.015 0.000 2.290 318 A HA 0.804 5.124 4.320 0.000 0.000 0.310 318 A C -0.368 177.230 177.584 0.023 0.000 1.202 318 A CA -0.551 51.498 52.037 0.020 0.000 0.837 318 A CB 0.762 19.765 19.000 0.004 0.000 1.139 318 A HN 0.255 nan 8.150 nan 0.000 0.509 319 A N 3.606 126.444 122.820 0.029 0.000 2.340 319 A HA 0.764 5.085 4.320 0.000 0.000 0.331 319 A C -1.865 175.739 177.584 0.033 0.000 1.140 319 A CA -1.857 50.196 52.037 0.027 0.000 0.801 319 A CB 0.677 19.690 19.000 0.023 0.000 1.234 319 A HN 0.505 nan 8.150 nan 0.000 0.469 320 P HA -0.215 nan 4.420 nan 0.000 0.216 320 P C 0.766 178.091 177.300 0.041 0.000 1.154 320 P CA 1.827 64.946 63.100 0.032 0.000 0.865 320 P CB 0.238 31.941 31.700 0.005 0.000 0.789 321 E N -1.420 118.798 120.200 0.032 0.000 2.153 321 E HA -0.138 4.213 4.350 0.000 0.000 0.194 321 E C 2.021 178.640 176.600 0.031 0.000 0.988 321 E CA 1.152 57.574 56.400 0.036 0.000 0.811 321 E CB -0.790 28.926 29.700 0.025 0.000 0.746 321 E HN 0.268 nan 8.360 nan 0.000 0.466 322 M N -0.105 119.514 119.600 0.031 0.000 2.080 322 M HA -0.185 4.296 4.480 0.000 0.000 0.260 322 M C 2.141 178.458 176.300 0.029 0.000 1.068 322 M CA 1.206 56.523 55.300 0.030 0.000 1.109 322 M CB -0.248 32.377 32.600 0.043 0.000 1.342 322 M HN 0.044 nan 8.290 nan 0.000 0.405 323 V N -0.569 119.375 119.914 0.050 0.000 2.343 323 V HA -0.235 3.885 4.120 0.000 0.000 0.247 323 V C 2.345 178.424 176.094 -0.025 0.000 1.051 323 V CA 1.985 64.316 62.300 0.052 0.000 1.036 323 V CB -0.678 31.203 31.823 0.097 0.000 0.654 323 V HN 0.428 nan 8.190 nan 0.000 0.451 324 S N -0.117 115.586 115.700 0.004 0.000 2.370 324 S HA -0.217 4.253 4.470 0.000 0.000 0.226 324 S C 1.918 176.433 174.600 -0.141 0.000 1.033 324 S CA 1.913 60.091 58.200 -0.037 0.000 1.011 324 S CB -0.452 62.887 63.200 0.232 0.000 0.852 324 S HN 0.522 nan 8.310 nan 0.000 0.457 325 L N 1.142 122.329 121.223 -0.060 0.000 1.989 325 L HA -0.122 4.218 4.340 0.000 0.000 0.211 325 L C 2.097 178.900 176.870 -0.112 0.000 1.071 325 L CA 1.493 56.289 54.840 -0.073 0.000 0.749 325 L CB -0.244 41.794 42.059 -0.035 0.000 0.890 325 L HN 0.315 nan 8.230 nan 0.000 0.431 326 L N -0.526 120.633 121.223 -0.106 0.000 2.109 326 L HA -0.180 4.160 4.340 0.000 0.000 0.207 326 L C 2.704 179.472 176.870 -0.170 0.000 1.086 326 L CA 0.812 55.572 54.840 -0.133 0.000 0.760 326 L CB -0.658 41.320 42.059 -0.134 0.000 0.910 326 L HN 0.290 nan 8.230 nan 0.000 0.437 327 K N 1.188 121.465 120.400 -0.205 0.000 2.026 327 K HA -0.222 4.098 4.320 0.000 0.000 0.208 327 K C 2.188 178.622 176.600 -0.277 0.000 1.048 327 K CA 1.596 57.738 56.287 -0.241 0.000 0.929 327 K CB -0.156 32.156 32.500 -0.313 0.000 0.713 327 K HN 0.170 nan 8.250 nan 0.000 0.439 328 R N 0.723 120.990 120.500 -0.387 0.000 2.080 328 R HA -0.188 4.152 4.340 0.000 0.000 0.236 328 R C 2.189 178.339 176.300 -0.250 0.000 1.137 328 R CA 2.219 58.085 56.100 -0.389 0.000 0.943 328 R CB -0.454 29.616 30.300 -0.384 0.000 0.846 328 R HN 0.253 nan 8.270 nan 0.000 0.431 329 N N 0.085 118.688 118.700 -0.162 0.000 2.039 329 N HA -0.177 4.563 4.740 0.000 0.000 0.193 329 N C 1.295 176.782 175.510 -0.040 0.000 1.044 329 N CA 2.427 55.437 53.050 -0.066 0.000 0.847 329 N CB -0.304 38.143 38.487 -0.067 0.000 1.030 329 N HN 0.396 nan 8.380 nan 0.000 0.422 330 N N -0.882 117.769 118.700 -0.081 0.000 2.149 330 N HA -0.146 4.595 4.740 0.000 0.000 0.188 330 N C 1.543 177.031 175.510 -0.037 0.000 1.019 330 N CA 1.221 54.227 53.050 -0.073 0.000 0.857 330 N CB -0.213 38.201 38.487 -0.122 0.000 0.997 330 N HN 0.346 nan 8.380 nan 0.000 0.426 331 C N 0.166 119.447 119.300 -0.030 0.000 2.435 331 C HA 0.007 4.467 4.460 0.000 0.000 0.279 331 C C 2.801 177.819 174.990 0.048 0.000 1.321 331 C CA 0.563 59.582 59.018 0.001 0.000 1.752 331 C CB -1.354 26.385 27.740 -0.002 0.000 1.959 331 C HN 0.577 nan 8.230 nan 0.000 0.500 332 G N 0.437 109.305 108.800 0.113 0.000 2.394 332 G HA2 -0.150 3.810 3.960 0.000 0.000 0.214 332 G HA3 -0.150 3.810 3.960 0.000 0.000 0.214 332 G C 1.620 176.543 174.900 0.037 0.000 1.176 332 G CA 0.686 45.852 45.100 0.111 0.000 0.786 332 G HN 0.410 nan 8.290 nan 0.000 0.533 333 K N 0.949 121.370 120.400 0.035 0.000 2.057 333 K HA 0.118 4.438 4.320 0.000 0.000 0.207 333 K C 2.691 179.296 176.600 0.009 0.000 1.049 333 K CA 1.201 57.496 56.287 0.014 0.000 0.931 333 K CB -0.491 32.013 32.500 0.006 0.000 0.714 333 K HN 0.239 nan 8.250 nan 0.000 0.440 334 A N 0.210 123.034 122.820 0.008 0.000 2.067 334 A HA -0.076 4.244 4.320 0.000 0.000 0.219 334 A C 2.049 179.642 177.584 0.017 0.000 1.158 334 A CA 0.992 53.037 52.037 0.013 0.000 0.661 334 A CB -0.438 18.569 19.000 0.010 0.000 0.801 334 A HN 0.231 nan 8.150 nan 0.000 0.452 335 L N -0.772 120.455 121.223 0.006 0.000 2.095 335 L HA -0.102 4.238 4.340 0.000 0.000 0.204 335 L C 1.905 178.774 176.870 -0.002 0.000 1.080 335 L CA 1.247 56.086 54.840 -0.002 0.000 0.759 335 L CB -0.388 41.660 42.059 -0.019 0.000 0.914 335 L HN 0.348 nan 8.230 nan 0.000 0.439 336 D N 0.333 120.729 120.400 -0.006 0.000 2.097 336 D HA -0.210 4.430 4.640 0.000 0.000 0.195 336 D C 2.205 178.507 176.300 0.003 0.000 0.989 336 D CA 1.390 55.386 54.000 -0.007 0.000 0.827 336 D CB -0.198 40.597 40.800 -0.009 0.000 0.966 336 D HN 0.326 nan 8.370 nan 0.000 0.456 337 I N 1.473 122.049 120.570 0.010 0.000 2.194 337 I HA -0.312 3.859 4.170 0.000 0.000 0.246 337 I C 2.559 178.690 176.117 0.023 0.000 1.093 337 I CA 1.197 62.507 61.300 0.017 0.000 1.355 337 I CB -0.291 37.723 38.000 0.023 0.000 1.046 337 I HN -0.062 nan 8.210 nan 0.000 0.413 338 A N 1.130 123.969 122.820 0.032 0.000 1.845 338 A HA -0.219 4.101 4.320 0.000 0.000 0.215 338 A C 2.378 179.980 177.584 0.030 0.000 1.195 338 A CA 1.690 53.757 52.037 0.049 0.000 0.616 338 A CB -0.689 18.352 19.000 0.069 0.000 0.832 338 A HN 0.320 nan 8.150 nan 0.000 0.443 339 R N -0.797 119.712 120.500 0.015 0.000 2.127 339 R HA -0.149 4.191 4.340 0.000 0.000 0.238 339 R C 2.407 178.703 176.300 -0.007 0.000 1.134 339 R CA 1.444 57.544 56.100 0.001 0.000 0.975 339 R CB -0.283 30.013 30.300 -0.008 0.000 0.865 339 R HN 0.542 nan 8.270 nan 0.000 0.447 340 Q N 0.237 120.035 119.800 -0.004 0.000 2.049 340 Q HA -0.033 4.307 4.340 0.000 0.000 0.198 340 Q C 2.315 178.306 176.000 -0.015 0.000 0.971 340 Q CA 1.669 57.467 55.803 -0.009 0.000 0.833 340 Q CB -0.355 28.380 28.738 -0.004 0.000 0.896 340 Q HN 0.356 nan 8.270 nan 0.000 0.434 341 A N 1.486 124.301 122.820 -0.008 0.000 1.892 341 A HA -0.223 4.097 4.320 0.000 0.000 0.218 341 A C 2.171 179.726 177.584 -0.048 0.000 1.188 341 A CA 1.638 53.663 52.037 -0.019 0.000 0.631 341 A CB -0.488 18.516 19.000 0.006 0.000 0.822 341 A HN 0.120 nan 8.150 nan 0.000 0.447 342 R N 0.191 120.674 120.500 -0.029 0.000 2.105 342 R HA -0.153 4.187 4.340 0.000 0.000 0.239 342 R C 1.848 178.103 176.300 -0.074 0.000 1.135 342 R CA 1.888 57.959 56.100 -0.047 0.000 0.967 342 R CB -0.899 29.391 30.300 -0.016 0.000 0.861 342 R HN 0.711 nan 8.270 nan 0.000 0.442 343 D N -0.065 120.303 120.400 -0.052 0.000 2.097 343 D HA -0.149 4.491 4.640 0.000 0.000 0.197 343 D C 1.841 178.103 176.300 -0.063 0.000 0.984 343 D CA 1.174 55.144 54.000 -0.049 0.000 0.826 343 D CB 0.082 40.864 40.800 -0.029 0.000 0.973 343 D HN 0.228 nan 8.370 nan 0.000 0.460 344 M N 0.190 119.752 119.600 -0.064 0.000 2.346 344 M HA -0.104 4.377 4.480 0.000 0.000 0.263 344 M C 1.728 177.952 176.300 -0.127 0.000 1.064 344 M CA 0.760 56.026 55.300 -0.056 0.000 1.083 344 M CB 0.094 32.674 32.600 -0.033 0.000 1.399 344 M HN 0.054 nan 8.290 nan 0.000 0.435 345 L N -0.469 120.582 121.223 -0.287 0.000 2.611 345 L HA 0.221 4.561 4.340 0.000 0.000 0.229 345 L C 1.446 178.090 176.870 -0.376 0.000 1.137 345 L CA -0.131 54.325 54.840 -0.640 0.000 0.901 345 L CB -1.364 40.191 42.059 -0.841 0.000 1.098 345 L HN 0.494 nan 8.230 nan 0.000 0.456 346 G N 1.309 110.008 108.800 -0.167 0.000 2.652 346 G HA2 -0.404 3.556 3.960 0.000 0.000 0.318 346 G HA3 -0.404 3.556 3.960 0.000 0.000 0.318 346 G C 1.000 175.836 174.900 -0.108 0.000 1.295 346 G CA 0.283 45.328 45.100 -0.091 0.000 0.999 346 G HN 0.366 nan 8.290 nan 0.000 0.548 347 G N -0.063 108.693 108.800 -0.073 0.000 2.446 347 G HA2 -0.237 3.724 3.960 0.000 0.000 0.217 347 G HA3 -0.237 3.724 3.960 0.000 0.000 0.217 347 G C 1.596 176.443 174.900 -0.089 0.000 1.168 347 G CA 1.670 46.735 45.100 -0.059 0.000 0.771 347 G HN 0.715 nan 8.290 nan 0.000 0.551 348 N N 1.310 119.911 118.700 -0.166 0.000 2.137 348 N HA -0.117 4.623 4.740 0.000 0.000 0.190 348 N C 2.292 177.644 175.510 -0.263 0.000 1.017 348 N CA 1.301 54.185 53.050 -0.276 0.000 0.859 348 N CB -0.896 37.131 38.487 -0.766 0.000 1.002 348 N HN 0.326 nan 8.380 nan 0.000 0.428 349 G N 1.435 110.055 108.800 -0.299 0.000 2.499 349 G HA2 -0.207 3.754 3.960 0.000 0.000 0.221 349 G HA3 -0.207 3.754 3.960 0.000 0.000 0.221 349 G C 1.382 176.247 174.900 -0.058 0.000 1.109 349 G CA 0.806 45.792 45.100 -0.189 0.000 0.749 349 G HN 0.567 nan 8.290 nan 0.000 0.568 350 I N -1.648 118.900 120.570 -0.037 0.000 3.812 350 I HA 0.395 4.565 4.170 0.000 0.000 0.320 350 I C 0.681 176.816 176.117 0.031 0.000 1.276 350 I CA -0.280 61.019 61.300 -0.002 0.000 1.164 350 I CB 0.421 38.415 38.000 -0.009 0.000 1.009 350 I HN 0.003 nan 8.210 nan 0.000 0.431 351 S N 2.058 117.797 115.700 0.066 0.000 2.442 351 S HA 0.170 4.640 4.470 0.000 0.000 0.297 351 S C 1.014 175.655 174.600 0.069 0.000 1.131 351 S CA -0.465 57.789 58.200 0.091 0.000 1.092 351 S CB 0.833 64.133 63.200 0.166 0.000 0.998 351 S HN 0.526 nan 8.310 nan 0.000 0.478 352 D N 3.407 123.813 120.400 0.010 0.000 2.309 352 D HA -0.173 4.467 4.640 0.000 0.000 0.212 352 D C 1.101 177.258 176.300 -0.239 0.000 0.968 352 D CA 0.844 54.812 54.000 -0.054 0.000 0.882 352 D CB -0.161 40.622 40.800 -0.029 0.000 0.918 352 D HN 0.757 nan 8.370 nan 0.000 0.503 353 E N -1.278 118.799 120.200 -0.205 0.000 2.409 353 E HA -0.133 4.217 4.350 0.000 0.000 0.198 353 E C 0.532 176.791 176.600 -0.569 0.000 1.024 353 E CA 0.482 56.654 56.400 -0.380 0.000 0.861 353 E CB -0.099 29.450 29.700 -0.251 0.000 0.788 353 E HN 0.359 nan 8.360 nan 0.000 0.521 354 Y N -1.060 119.099 120.300 -0.235 0.000 2.507 354 Y HA 0.123 4.673 4.550 0.000 0.000 0.254 354 Y C 0.701 176.637 175.900 0.060 0.000 1.171 354 Y CA 0.208 58.269 58.100 -0.064 0.000 1.238 354 Y CB 0.321 38.756 38.460 -0.043 0.000 1.148 354 Y HN 0.145 nan 8.280 nan 0.000 0.525 355 H N -3.195 116.002 119.070 0.212 0.000 5.197 355 H HA -0.298 4.258 4.556 0.000 0.000 0.082 355 H C 1.991 177.469 175.328 0.249 0.000 0.552 355 H CA 1.719 57.887 56.048 0.200 0.000 1.126 355 H CB -1.544 28.348 29.762 0.216 0.000 0.581 355 H HN 0.257 nan 8.280 nan 0.000 0.658 356 V N 1.499 121.626 119.914 0.354 0.000 2.324 356 V HA -0.265 3.855 4.120 0.000 0.000 0.250 356 V C 2.697 178.908 176.094 0.195 0.000 1.060 356 V CA 2.248 64.701 62.300 0.256 0.000 1.042 356 V CB -0.749 31.160 31.823 0.143 0.000 0.650 356 V HN 0.295 nan 8.190 nan 0.000 0.450 357 I N 0.156 120.806 120.570 0.134 0.000 2.264 357 I HA -0.268 3.902 4.170 0.000 0.000 0.248 357 I C 2.590 178.758 176.117 0.084 0.000 1.111 357 I CA 1.997 63.348 61.300 0.085 0.000 1.382 357 I CB -0.451 37.585 38.000 0.060 0.000 1.060 357 I HN 0.221 nan 8.210 nan 0.000 0.418 358 R N -0.964 119.595 120.500 0.098 0.000 2.081 358 R HA -0.225 4.115 4.340 0.000 0.000 0.235 358 R C 2.300 178.564 176.300 -0.061 0.000 1.131 358 R CA 1.884 57.994 56.100 0.016 0.000 0.960 358 R CB -0.389 29.910 30.300 -0.002 0.000 0.856 358 R HN 0.461 nan 8.270 nan 0.000 0.436 359 H N -0.259 118.805 119.070 -0.010 0.000 2.357 359 H HA 0.064 4.621 4.556 0.000 0.000 0.301 359 H C 1.938 177.258 175.328 -0.014 0.000 1.082 359 H CA 1.722 57.756 56.048 -0.024 0.000 1.342 359 H CB -0.211 29.551 29.762 0.001 0.000 1.389 359 H HN 0.406 nan 8.280 nan 0.000 0.511 360 A N 0.760 123.646 122.820 0.111 0.000 1.865 360 A HA -0.266 4.054 4.320 0.000 0.000 0.217 360 A C 2.337 179.926 177.584 0.008 0.000 1.191 360 A CA 2.150 54.218 52.037 0.050 0.000 0.623 360 A CB -0.766 18.259 19.000 0.041 0.000 0.826 360 A HN 0.338 nan 8.150 nan 0.000 0.444 361 M N -0.515 119.089 119.600 0.007 0.000 2.080 361 M HA -0.219 4.261 4.480 0.000 0.000 0.260 361 M C 1.983 178.255 176.300 -0.046 0.000 1.068 361 M CA 2.091 57.388 55.300 -0.004 0.000 1.109 361 M CB -0.719 31.898 32.600 0.029 0.000 1.342 361 M HN 0.552 nan 8.290 nan 0.000 0.405 362 N N 0.416 119.065 118.700 -0.086 0.000 2.084 362 N HA -0.124 4.616 4.740 0.000 0.000 0.190 362 N C 1.512 176.939 175.510 -0.140 0.000 1.030 362 N CA 1.044 54.015 53.050 -0.131 0.000 0.849 362 N CB -0.260 38.104 38.487 -0.205 0.000 1.012 362 N HN 0.295 nan 8.380 nan 0.000 0.423 363 L N 0.680 121.841 121.223 -0.103 0.000 2.633 363 L HA -0.064 4.276 4.340 0.000 0.000 0.235 363 L C 2.045 178.844 176.870 -0.118 0.000 1.163 363 L CA 0.416 55.196 54.840 -0.101 0.000 0.859 363 L CB -0.155 41.882 42.059 -0.036 0.000 0.973 363 L HN 0.177 nan 8.230 nan 0.000 0.451 364 E N 0.836 120.969 120.200 -0.112 0.000 2.107 364 E HA -0.135 4.215 4.350 0.000 0.000 0.191 364 E C 2.201 178.700 176.600 -0.167 0.000 0.982 364 E CA 1.339 57.675 56.400 -0.107 0.000 0.809 364 E CB 0.064 29.719 29.700 -0.074 0.000 0.756 364 E HN 0.371 nan 8.360 nan 0.000 0.459 365 A N -0.273 122.406 122.820 -0.236 0.000 1.935 365 A HA -0.016 4.304 4.320 0.000 0.000 0.214 365 A C 2.362 179.547 177.584 -0.666 0.000 1.178 365 A CA 1.038 52.855 52.037 -0.366 0.000 0.640 365 A CB -0.463 18.341 19.000 -0.326 0.000 0.825 365 A HN 0.163 nan 8.150 nan 0.000 0.447 366 V N 1.000 120.515 119.914 -0.664 0.000 2.392 366 V HA -0.283 3.837 4.120 0.000 0.000 0.249 366 V C 2.174 178.049 176.094 -0.366 0.000 1.059 366 V CA 2.194 64.041 62.300 -0.755 0.000 1.051 366 V CB -1.052 30.572 31.823 -0.331 0.000 0.658 366 V HN 0.753 nan 8.190 nan 0.000 0.455 367 N N -1.037 117.543 118.700 -0.201 0.000 2.515 367 N HA -0.093 4.647 4.740 0.000 0.000 0.185 367 N C 1.531 177.038 175.510 -0.005 0.000 1.109 367 N CA 0.989 54.013 53.050 -0.044 0.000 0.903 367 N CB 0.235 38.725 38.487 0.006 0.000 0.969 367 N HN 0.465 nan 8.380 nan 0.000 0.450 368 T N -0.825 113.672 114.554 -0.095 0.000 3.046 368 T HA 0.035 4.385 4.350 0.000 0.000 0.242 368 T C 0.338 175.079 174.700 0.068 0.000 1.018 368 T CA 0.039 62.120 62.100 -0.032 0.000 1.131 368 T CB 0.020 68.824 68.868 -0.106 0.000 0.904 368 T HN 0.292 nan 8.240 nan 0.000 0.459 369 Y N 0.700 120.996 120.300 -0.007 0.000 2.316 369 Y HA 0.458 5.009 4.550 0.000 0.000 0.324 369 Y C 0.247 176.182 175.900 0.059 0.000 1.267 369 Y CA -1.239 56.868 58.100 0.011 0.000 1.311 369 Y CB 0.586 39.039 38.460 -0.012 0.000 1.267 369 Y HN -0.015 nan 8.280 nan 0.000 0.516 370 D N 1.348 121.923 120.400 0.293 0.000 2.835 370 D HA -0.136 4.505 4.640 0.000 0.000 0.230 370 D C 0.055 176.538 176.300 0.306 0.000 1.130 370 D CA 1.733 55.851 54.000 0.196 0.000 0.738 370 D CB -1.393 39.494 40.800 0.145 0.000 1.090 370 D HN 1.558 nan 8.370 nan 0.000 0.433 371 G N 0.330 109.265 108.800 0.224 0.000 3.035 371 G HA2 0.065 4.026 3.960 0.000 0.000 0.674 371 G HA3 0.065 4.026 3.960 0.000 0.000 0.674 371 G C 0.311 175.327 174.900 0.193 0.000 1.159 371 G CA 0.472 45.623 45.100 0.085 0.000 1.098 371 G HN 0.829 nan 8.290 nan 0.000 0.473 372 T N 0.375 114.998 114.554 0.115 0.000 2.788 372 T HA 0.100 4.451 4.350 0.000 0.000 0.333 372 T C 1.441 176.268 174.700 0.213 0.000 1.090 372 T CA 0.770 62.959 62.100 0.148 0.000 1.094 372 T CB 0.872 69.800 68.868 0.100 0.000 0.999 372 T HN 0.711 nan 8.240 nan 0.000 0.549 373 H N 1.036 120.175 119.070 0.116 0.000 2.290 373 H HA -0.120 4.436 4.556 0.000 0.000 0.298 373 H C 1.693 177.077 175.328 0.093 0.000 1.087 373 H CA 2.575 58.689 56.048 0.109 0.000 1.291 373 H CB -0.212 29.576 29.762 0.044 0.000 1.369 373 H HN 0.737 nan 8.280 nan 0.000 0.492 374 D N 0.433 120.969 120.400 0.226 0.000 2.178 374 D HA -0.129 4.511 4.640 0.000 0.000 0.202 374 D C 2.434 178.766 176.300 0.053 0.000 0.974 374 D CA 0.348 54.426 54.000 0.130 0.000 0.841 374 D CB 0.147 40.999 40.800 0.087 0.000 0.953 374 D HN 0.318 nan 8.370 nan 0.000 0.478 375 I N 1.487 122.089 120.570 0.054 0.000 2.127 375 I HA -0.240 3.930 4.170 0.000 0.000 0.241 375 I C 2.266 178.370 176.117 -0.022 0.000 1.075 375 I CA 1.432 62.752 61.300 0.033 0.000 1.334 375 I CB -1.180 36.817 38.000 -0.005 0.000 1.040 375 I HN 0.151 nan 8.210 nan 0.000 0.405 376 H N 0.439 119.524 119.070 0.026 0.000 2.489 376 H HA -0.056 4.500 4.556 0.000 0.000 0.295 376 H C 2.130 177.427 175.328 -0.052 0.000 1.082 376 H CA 1.344 57.381 56.048 -0.018 0.000 1.295 376 H CB 0.040 29.752 29.762 -0.084 0.000 1.380 376 H HN 0.331 nan 8.280 nan 0.000 0.548 377 A N 0.909 123.745 122.820 0.027 0.000 1.897 377 A HA -0.084 4.236 4.320 0.000 0.000 0.215 377 A C 2.363 179.898 177.584 -0.082 0.000 1.181 377 A CA 0.699 52.725 52.037 -0.019 0.000 0.620 377 A CB -0.358 18.642 19.000 0.000 0.000 0.821 377 A HN 0.160 nan 8.150 nan 0.000 0.443 378 L N 0.003 121.123 121.223 -0.172 0.000 2.141 378 L HA -0.076 4.264 4.340 0.000 0.000 0.209 378 L C 2.365 179.038 176.870 -0.328 0.000 1.094 378 L CA 1.289 55.873 54.840 -0.426 0.000 0.763 378 L CB -1.260 40.241 42.059 -0.930 0.000 0.908 378 L HN 0.399 nan 8.230 nan 0.000 0.437 379 I N -0.842 119.709 120.570 -0.033 0.000 2.179 379 I HA -0.333 3.837 4.170 0.000 0.000 0.242 379 I C 2.451 178.595 176.117 0.046 0.000 1.088 379 I CA 1.113 62.498 61.300 0.142 0.000 1.357 379 I CB -0.217 37.862 38.000 0.133 0.000 1.051 379 I HN 0.183 nan 8.210 nan 0.000 0.409 380 L N 0.396 121.628 121.223 0.015 0.000 2.083 380 L HA -0.137 4.203 4.340 0.000 0.000 0.209 380 L C 2.618 179.475 176.870 -0.021 0.000 1.083 380 L CA 1.561 56.402 54.840 0.002 0.000 0.752 380 L CB -0.904 41.153 42.059 -0.002 0.000 0.899 380 L HN 0.313 nan 8.230 nan 0.000 0.433 381 G N -0.798 107.968 108.800 -0.058 0.000 2.422 381 G HA2 -0.233 3.727 3.960 0.000 0.000 0.218 381 G HA3 -0.233 3.727 3.960 0.000 0.000 0.218 381 G C 1.748 176.615 174.900 -0.056 0.000 1.140 381 G CA 0.277 45.336 45.100 -0.069 0.000 0.775 381 G HN 0.206 nan 8.290 nan 0.000 0.545 382 R N 0.708 121.177 120.500 -0.052 0.000 2.066 382 R HA 0.029 4.369 4.340 0.000 0.000 0.232 382 R C 2.753 179.060 176.300 0.012 0.000 1.131 382 R CA 1.466 57.566 56.100 -0.001 0.000 0.955 382 R CB -0.465 29.888 30.300 0.087 0.000 0.851 382 R HN 0.249 nan 8.270 nan 0.000 0.432 383 A N 0.621 123.449 122.820 0.014 0.000 2.067 383 A HA -0.063 4.257 4.320 0.000 0.000 0.219 383 A C 2.061 179.647 177.584 0.004 0.000 1.158 383 A CA 1.057 53.101 52.037 0.011 0.000 0.661 383 A CB -0.229 18.779 19.000 0.014 0.000 0.801 383 A HN 0.373 nan 8.150 nan 0.000 0.452 384 I N -0.839 119.728 120.570 -0.004 0.000 2.628 384 I HA -0.095 4.075 4.170 0.000 0.000 0.255 384 I C 2.595 178.708 176.117 -0.007 0.000 1.119 384 I CA 1.582 62.878 61.300 -0.006 0.000 1.448 384 I CB -0.067 37.926 38.000 -0.011 0.000 1.133 384 I HN 0.468 nan 8.210 nan 0.000 0.438 385 T N -2.731 111.816 114.554 -0.011 0.000 3.040 385 T HA 0.257 4.607 4.350 0.000 0.000 0.252 385 T C 1.653 176.350 174.700 -0.004 0.000 1.064 385 T CA 0.643 62.736 62.100 -0.010 0.000 1.110 385 T CB 0.606 69.463 68.868 -0.018 0.000 0.921 385 T HN 0.443 nan 8.240 nan 0.000 0.480 386 G N 1.459 110.259 108.800 -0.000 0.000 2.176 386 G HA2 -0.171 3.789 3.960 0.000 0.000 0.253 386 G HA3 -0.171 3.789 3.960 0.000 0.000 0.253 386 G C -0.026 174.881 174.900 0.011 0.000 0.979 386 G CA 0.121 45.225 45.100 0.007 0.000 0.641 386 G HN 0.662 nan 8.290 nan 0.000 0.530 387 I N 0.991 121.563 120.570 0.004 0.000 2.404 387 I HA 0.345 4.515 4.170 0.000 0.000 0.293 387 I C 0.464 176.587 176.117 0.010 0.000 0.992 387 I CA -0.950 60.354 61.300 0.007 0.000 1.149 387 I CB 1.793 39.790 38.000 -0.005 0.000 1.315 387 I HN 0.057 nan 8.210 nan 0.000 0.446 388 Q N 5.144 124.970 119.800 0.043 0.000 2.304 388 Q HA 0.332 4.672 4.340 0.000 0.000 0.260 388 Q C -0.362 175.654 176.000 0.027 0.000 0.965 388 Q CA -0.042 55.818 55.803 0.096 0.000 0.898 388 Q CB 1.655 30.489 28.738 0.160 0.000 1.196 388 Q HN 0.851 nan 8.270 nan 0.000 0.402 389 A N 4.555 127.315 122.820 -0.100 0.000 2.610 389 A HA 0.250 4.570 4.320 0.000 0.000 0.291 389 A C 0.206 177.671 177.584 -0.197 0.000 1.116 389 A CA -0.412 51.531 52.037 -0.156 0.000 0.963 389 A CB 0.019 18.894 19.000 -0.207 0.000 1.220 389 A HN 0.707 nan 8.150 nan 0.000 0.530 390 F N 1.010 120.954 119.950 -0.011 0.000 2.416 390 F HA 0.097 4.624 4.527 0.000 0.000 0.296 390 F C 1.755 177.554 175.800 -0.001 0.000 1.099 390 F CA 1.503 59.497 58.000 -0.009 0.000 1.427 390 F CB 0.197 39.188 39.000 -0.014 0.000 1.079 390 F HN 0.334 nan 8.300 nan 0.000 0.536 391 T N -2.897 111.762 114.554 0.175 0.000 2.618 391 T HA 0.817 5.167 4.350 0.000 0.000 0.286 391 T C -0.321 174.417 174.700 0.063 0.000 1.027 391 T CA -0.522 61.641 62.100 0.104 0.000 1.063 391 T CB 1.010 69.937 68.868 0.098 0.000 1.440 391 T HN 0.002 nan 8.240 nan 0.000 0.505 392 A N 0.000 122.849 122.820 0.049 0.000 2.254 392 A HA 0.000 4.320 4.320 0.000 0.000 0.244 392 A CA 0.000 52.057 52.037 0.034 0.000 0.836 392 A CB 0.000 19.016 19.000 0.027 0.000 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