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 1of6_1_G DATA FIRST_RESID 19 DATA SEQUENCE AEEDVRILGY DPLASPALLQ VQIPATPTSL ETAKRGRREA IDIITGKDDR DATA SEQUENCE VLVIVGPCSI HDLEAAQEYA LRLKKLSDEL KGDLSIIMRA YLEKPXXXXG DATA SEQUENCE WKGLINDPDV NNTFNINKGL QSARQLFVNL TNIGLPIGSE MLDTISPQYL DATA SEQUENCE ADLVSFGAIG ARTTESQLHR ELASGLSFPV GFKNGTDGTL NVAVDACQAA DATA SEQUENCE AHSHHFMGVT KHGVAAITTT KGNEHCFVIL RGGKKGTNYD AKSVAEAKAQ DATA SEQUENCE LPAGSNGLMI DYSHGNSNKD FRNQPKVNDV VCEQIANGEN AITGVMIESN DATA SEQUENCE INEGNQXIPA EXXAGLKYGV SITDACIGWE TTEDVLRKLA AAVRQRREV 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 19 A HA 0.000 nan 4.320 nan 0.000 0.244 19 A C 0.000 177.588 177.584 0.007 0.000 1.274 19 A CA 0.000 52.040 52.037 0.005 0.000 0.836 19 A CB 0.000 19.003 19.000 0.005 0.000 0.831 20 E N 2.422 122.627 120.200 0.007 0.000 1.993 20 E HA 0.443 4.793 4.350 -0.000 0.000 0.271 20 E C -0.382 176.225 176.600 0.012 0.000 1.008 20 E CA 0.061 56.466 56.400 0.008 0.000 0.814 20 E CB 0.488 30.192 29.700 0.006 0.000 1.098 20 E HN 0.625 nan 8.360 nan 0.000 0.407 21 E N 2.742 122.952 120.200 0.017 0.000 2.393 21 E HA 0.154 4.504 4.350 -0.000 0.000 0.273 21 E C -0.857 175.763 176.600 0.033 0.000 0.918 21 E CA -0.784 55.631 56.400 0.025 0.000 0.773 21 E CB 1.362 31.080 29.700 0.030 0.000 1.275 21 E HN 0.412 nan 8.360 nan 0.000 0.451 22 D N 0.233 120.657 120.400 0.039 0.000 3.012 22 D HA -0.176 4.464 4.640 -0.000 0.000 0.222 22 D C 0.980 177.288 176.300 0.013 0.000 1.167 22 D CA 1.147 55.171 54.000 0.041 0.000 0.854 22 D CB -1.538 39.320 40.800 0.098 0.000 1.107 22 D HN 0.303 nan 8.370 nan 0.000 0.421 23 V N -1.985 117.932 119.914 0.005 0.000 2.809 23 V HA -0.038 4.082 4.120 -0.000 0.000 0.256 23 V C 1.537 177.621 176.094 -0.017 0.000 1.080 23 V CA 1.315 63.613 62.300 -0.003 0.000 1.102 23 V CB -0.054 31.768 31.823 -0.001 0.000 0.705 23 V HN 0.228 nan 8.190 nan 0.000 0.475 24 R N 0.466 120.950 120.500 -0.026 0.000 2.552 24 R HA 0.452 4.792 4.340 -0.000 0.000 0.314 24 R C -0.662 175.594 176.300 -0.073 0.000 1.041 24 R CA -0.268 55.806 56.100 -0.044 0.000 1.076 24 R CB 0.457 30.734 30.300 -0.039 0.000 1.290 24 R HN 0.362 nan 8.270 nan 0.000 0.563 25 I N 1.658 122.181 120.570 -0.079 0.000 2.382 25 I HA 0.079 4.249 4.170 -0.000 0.000 0.285 25 I C 0.882 176.927 176.117 -0.120 0.000 1.007 25 I CA -0.648 60.564 61.300 -0.146 0.000 1.142 25 I CB 1.693 39.572 38.000 -0.202 0.000 1.289 25 I HN 0.014 nan 8.210 nan 0.000 0.453 26 L N 5.210 126.349 121.223 -0.139 0.000 2.179 26 L HA 0.279 4.619 4.340 -0.000 0.000 0.208 26 L C 1.149 177.967 176.870 -0.086 0.000 1.096 26 L CA 0.803 55.583 54.840 -0.100 0.000 0.779 26 L CB -0.487 41.505 42.059 -0.113 0.000 0.922 26 L HN 0.800 nan 8.230 nan 0.000 0.443 27 G N -3.297 105.415 108.800 -0.147 0.000 0.000 27 G HA2 0.349 4.309 3.960 -0.000 0.000 0.000 27 G HA3 0.349 4.309 3.960 -0.000 0.000 0.000 27 G C -2.044 172.739 174.900 -0.195 0.000 0.000 27 G CA -0.659 44.394 45.100 -0.078 0.000 0.000 27 G HN -0.206 nan 8.290 nan 0.000 0.000 28 Y N 0.851 121.133 120.300 -0.030 0.000 2.334 28 Y HA 0.506 5.056 4.550 -0.000 0.000 0.336 28 Y C -0.198 175.690 175.900 -0.021 0.000 0.960 28 Y CA -0.758 57.327 58.100 -0.025 0.000 1.164 28 Y CB 1.850 40.301 38.460 -0.015 0.000 1.155 28 Y HN 0.283 nan 8.280 nan 0.000 0.478 29 D N 4.364 124.816 120.400 0.087 0.000 2.181 29 D HA 0.413 5.052 4.640 -0.000 0.000 0.248 29 D C -2.232 174.103 176.300 0.058 0.000 1.020 29 D CA -1.537 52.493 54.000 0.050 0.000 0.891 29 D CB 1.252 42.056 40.800 0.008 0.000 1.187 29 D HN 0.302 nan 8.370 nan 0.000 0.443 30 P HA 0.350 nan 4.420 nan 0.000 0.274 30 P C -1.010 176.315 177.300 0.042 0.000 1.231 30 P CA -0.696 62.433 63.100 0.047 0.000 0.790 30 P CB 0.609 32.331 31.700 0.037 0.000 0.951 31 L N 1.478 122.735 121.223 0.056 0.000 2.406 31 L HA 0.662 5.002 4.340 -0.000 0.000 0.272 31 L C -0.358 176.568 176.870 0.094 0.000 0.980 31 L CA -0.990 53.889 54.840 0.064 0.000 0.831 31 L CB 1.235 43.346 42.059 0.086 0.000 1.253 31 L HN 0.563 nan 8.230 nan 0.000 0.406 32 A N 3.301 126.174 122.820 0.089 0.000 2.531 32 A HA 0.446 4.766 4.320 -0.000 0.000 0.236 32 A C 0.581 178.303 177.584 0.229 0.000 1.062 32 A CA 0.529 52.639 52.037 0.121 0.000 0.760 32 A CB -0.302 18.761 19.000 0.105 0.000 0.995 32 A HN 1.006 nan 8.150 nan 0.000 0.501 33 S N 2.377 118.154 115.700 0.127 0.000 2.600 33 S HA 0.343 4.812 4.470 -0.000 0.000 0.265 33 S C -1.939 172.626 174.600 -0.058 0.000 1.325 33 S CA -0.674 57.547 58.200 0.034 0.000 1.002 33 S CB 0.481 63.651 63.200 -0.050 0.000 0.921 33 S HN 0.448 nan 8.310 nan 0.000 0.554 34 P HA -0.045 nan 4.420 nan 0.000 0.215 34 P C 1.600 178.759 177.300 -0.235 0.000 1.153 34 P CA 1.949 64.666 63.100 -0.638 0.000 0.853 34 P CB -0.236 31.020 31.700 -0.740 0.000 0.788 35 A N -0.980 121.693 122.820 -0.246 0.000 1.933 35 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 35 A C 2.150 179.650 177.584 -0.139 0.000 1.175 35 A CA 1.387 53.291 52.037 -0.222 0.000 0.628 35 A CB -1.640 17.107 19.000 -0.423 0.000 0.814 35 A HN 0.137 nan 8.150 nan 0.000 0.444 36 L N -0.985 120.173 121.223 -0.108 0.000 2.005 36 L HA -0.091 4.249 4.340 -0.000 0.000 0.207 36 L C 2.295 179.170 176.870 0.007 0.000 1.072 36 L CA 1.830 56.648 54.840 -0.037 0.000 0.744 36 L CB -0.512 41.543 42.059 -0.007 0.000 0.895 36 L HN 0.332 nan 8.230 nan 0.000 0.433 37 L N -0.565 120.691 121.223 0.055 0.000 2.042 37 L HA -0.277 4.063 4.340 -0.000 0.000 0.210 37 L C 2.558 179.457 176.870 0.049 0.000 1.076 37 L CA 1.832 56.721 54.840 0.083 0.000 0.749 37 L CB -0.549 41.627 42.059 0.194 0.000 0.893 37 L HN 0.421 nan 8.230 nan 0.000 0.432 38 Q N -1.761 118.054 119.800 0.026 0.000 2.170 38 Q HA -0.160 4.180 4.340 -0.000 0.000 0.203 38 Q C 2.128 178.132 176.000 0.006 0.000 0.976 38 Q CA 1.532 57.343 55.803 0.013 0.000 0.858 38 Q CB 0.002 28.734 28.738 -0.011 0.000 0.907 38 Q HN 0.438 nan 8.270 nan 0.000 0.433 39 V N 0.247 120.158 119.914 -0.004 0.000 2.446 39 V HA -0.208 3.912 4.120 -0.000 0.000 0.244 39 V C 1.962 178.061 176.094 0.007 0.000 1.039 39 V CA 1.464 63.763 62.300 -0.001 0.000 1.045 39 V CB -0.311 31.505 31.823 -0.011 0.000 0.681 39 V HN 0.315 nan 8.190 nan 0.000 0.459 40 Q N -0.258 119.549 119.800 0.010 0.000 2.084 40 Q HA -0.009 4.331 4.340 -0.000 0.000 0.202 40 Q C 0.612 176.620 176.000 0.015 0.000 0.978 40 Q CA 1.214 57.025 55.803 0.013 0.000 0.844 40 Q CB 0.073 28.820 28.738 0.015 0.000 0.898 40 Q HN 0.537 nan 8.270 nan 0.000 0.426 41 I N 1.957 122.538 120.570 0.019 0.000 2.697 41 I HA 0.269 4.438 4.170 -0.000 0.000 0.279 41 I C -2.386 173.747 176.117 0.026 0.000 1.171 41 I CA -2.116 59.197 61.300 0.021 0.000 1.135 41 I CB 0.906 38.917 38.000 0.018 0.000 1.445 41 I HN -0.096 nan 8.210 nan 0.000 0.541 42 P HA 0.243 nan 4.420 nan 0.000 0.277 42 P C -0.286 177.034 177.300 0.033 0.000 1.240 42 P CA -0.288 62.827 63.100 0.026 0.000 0.798 42 P CB 1.214 32.926 31.700 0.020 0.000 0.979 43 A N 2.159 125.001 122.820 0.037 0.000 2.401 43 A HA 0.497 4.817 4.320 -0.000 0.000 0.259 43 A C 0.782 178.386 177.584 0.032 0.000 1.103 43 A CA -0.109 51.953 52.037 0.042 0.000 0.789 43 A CB -0.550 18.479 19.000 0.048 0.000 1.035 43 A HN 0.642 nan 8.150 nan 0.000 0.491 44 T N 0.542 115.115 114.554 0.031 0.000 2.849 44 T HA 0.407 4.757 4.350 -0.000 0.000 0.284 44 T C -1.891 172.824 174.700 0.024 0.000 1.004 44 T CA -1.358 60.757 62.100 0.024 0.000 1.021 44 T CB 0.633 69.514 68.868 0.022 0.000 1.013 44 T HN 0.320 nan 8.240 nan 0.000 0.527 45 P HA -0.075 nan 4.420 nan 0.000 0.217 45 P C 1.484 178.795 177.300 0.019 0.000 1.148 45 P CA 1.113 64.225 63.100 0.019 0.000 0.828 45 P CB -0.198 31.511 31.700 0.016 0.000 0.783 46 T N -1.573 112.991 114.554 0.017 0.000 2.857 46 T HA -0.063 4.287 4.350 -0.000 0.000 0.266 46 T C 1.962 176.672 174.700 0.017 0.000 1.048 46 T CA 1.401 63.511 62.100 0.015 0.000 1.139 46 T CB -0.737 68.139 68.868 0.013 0.000 0.874 46 T HN 0.088 nan 8.240 nan 0.000 0.455 47 S N 1.596 117.310 115.700 0.022 0.000 2.359 47 S HA 0.002 4.472 4.470 -0.000 0.000 0.224 47 S C 2.047 176.663 174.600 0.026 0.000 1.035 47 S CA 1.002 59.218 58.200 0.026 0.000 1.018 47 S CB -0.504 62.719 63.200 0.038 0.000 0.876 47 S HN 0.361 nan 8.310 nan 0.000 0.448 48 L N 1.404 122.645 121.223 0.029 0.000 2.017 48 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 48 L C 2.622 179.509 176.870 0.028 0.000 1.073 48 L CA 1.490 56.349 54.840 0.032 0.000 0.745 48 L CB -0.901 41.178 42.059 0.033 0.000 0.894 48 L HN 0.444 nan 8.230 nan 0.000 0.432 49 E N -0.464 119.750 120.200 0.023 0.000 2.077 49 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 49 E C 1.958 178.568 176.600 0.017 0.000 0.989 49 E CA 1.704 58.116 56.400 0.020 0.000 0.800 49 E CB -0.623 29.087 29.700 0.016 0.000 0.746 49 E HN 0.337 nan 8.360 nan 0.000 0.452 50 T N 1.135 115.697 114.554 0.013 0.000 2.720 50 T HA -0.175 4.175 4.350 -0.000 0.000 0.268 50 T C 2.086 176.789 174.700 0.004 0.000 1.037 50 T CA 1.485 63.588 62.100 0.006 0.000 1.144 50 T CB -0.346 68.523 68.868 0.003 0.000 0.864 50 T HN 0.381 nan 8.240 nan 0.000 0.444 51 A N 1.454 124.278 122.820 0.008 0.000 1.898 51 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 51 A C 2.277 179.876 177.584 0.025 0.000 1.181 51 A CA 1.677 53.716 52.037 0.004 0.000 0.620 51 A CB -0.426 18.581 19.000 0.011 0.000 0.819 51 A HN 0.422 nan 8.150 nan 0.000 0.442 52 K N -0.776 119.646 120.400 0.036 0.000 2.057 52 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 52 K C 2.368 178.989 176.600 0.036 0.000 1.050 52 K CA 1.445 57.760 56.287 0.047 0.000 0.935 52 K CB -0.160 32.366 32.500 0.043 0.000 0.715 52 K HN 0.461 nan 8.250 nan 0.000 0.439 53 R N 0.272 120.786 120.500 0.023 0.000 2.073 53 R HA -0.119 4.221 4.340 -0.000 0.000 0.234 53 R C 2.280 178.586 176.300 0.010 0.000 1.134 53 R CA 1.789 57.897 56.100 0.014 0.000 0.952 53 R CB -0.590 29.715 30.300 0.008 0.000 0.850 53 R HN 0.323 nan 8.270 nan 0.000 0.433 54 G N 0.662 109.467 108.800 0.009 0.000 2.469 54 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.219 54 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.219 54 G C 1.453 176.368 174.900 0.025 0.000 1.150 54 G CA 0.872 45.976 45.100 0.008 0.000 0.763 54 G HN 0.347 nan 8.290 nan 0.000 0.561 55 R N -0.257 120.270 120.500 0.047 0.000 2.075 55 R HA 0.037 4.377 4.340 -0.000 0.000 0.232 55 R C 2.678 178.992 176.300 0.023 0.000 1.126 55 R CA 1.079 57.223 56.100 0.073 0.000 0.963 55 R CB -0.360 30.009 30.300 0.116 0.000 0.858 55 R HN 0.299 nan 8.270 nan 0.000 0.435 56 R N 1.728 122.236 120.500 0.014 0.000 2.083 56 R HA -0.180 4.160 4.340 -0.000 0.000 0.237 56 R C 1.523 177.805 176.300 -0.030 0.000 1.137 56 R CA 1.904 57.998 56.100 -0.009 0.000 0.951 56 R CB -0.129 30.174 30.300 0.005 0.000 0.851 56 R HN 0.330 nan 8.270 nan 0.000 0.434 57 E N -0.017 120.170 120.200 -0.022 0.000 2.150 57 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 57 E C 1.957 178.525 176.600 -0.053 0.000 0.985 57 E CA 1.064 57.443 56.400 -0.034 0.000 0.814 57 E CB -0.044 29.640 29.700 -0.027 0.000 0.752 57 E HN 0.516 nan 8.360 nan 0.000 0.466 58 A N 1.293 124.086 122.820 -0.046 0.000 1.897 58 A HA -0.100 4.220 4.320 -0.000 0.000 0.215 58 A C 2.169 179.692 177.584 -0.101 0.000 1.181 58 A CA 0.643 52.641 52.037 -0.064 0.000 0.620 58 A CB -0.491 18.514 19.000 0.008 0.000 0.821 58 A HN 0.094 nan 8.150 nan 0.000 0.443 59 I N 0.277 120.767 120.570 -0.133 0.000 2.113 59 I HA -0.333 3.837 4.170 -0.000 0.000 0.242 59 I C 1.917 177.937 176.117 -0.161 0.000 1.064 59 I CA 1.846 62.981 61.300 -0.275 0.000 1.320 59 I CB -0.463 37.294 38.000 -0.405 0.000 1.028 59 I HN 0.260 nan 8.210 nan 0.000 0.406 60 D N 0.581 120.918 120.400 -0.104 0.000 2.149 60 D HA -0.144 4.495 4.640 -0.000 0.000 0.198 60 D C 2.148 178.410 176.300 -0.063 0.000 0.990 60 D CA 1.373 55.334 54.000 -0.064 0.000 0.839 60 D CB -0.139 40.634 40.800 -0.045 0.000 0.948 60 D HN 0.367 nan 8.370 nan 0.000 0.460 61 I N 0.738 121.258 120.570 -0.085 0.000 2.277 61 I HA -0.118 4.052 4.170 -0.000 0.000 0.243 61 I C 2.342 178.394 176.117 -0.109 0.000 1.094 61 I CA 0.471 61.715 61.300 -0.092 0.000 1.393 61 I CB -0.141 37.793 38.000 -0.111 0.000 1.078 61 I HN -0.005 nan 8.210 nan 0.000 0.417 62 I N -1.036 119.445 120.570 -0.148 0.000 2.830 62 I HA -0.124 4.046 4.170 -0.000 0.000 0.263 62 I C 1.951 178.041 176.117 -0.046 0.000 1.230 62 I CA 1.516 62.724 61.300 -0.154 0.000 1.480 62 I CB -0.674 37.160 38.000 -0.277 0.000 1.095 62 I HN 0.226 nan 8.210 nan 0.000 0.455 63 T N -2.774 111.765 114.554 -0.025 0.000 3.086 63 T HA 0.499 4.849 4.350 -0.000 0.000 0.250 63 T C 1.497 176.204 174.700 0.011 0.000 1.074 63 T CA 0.306 62.420 62.100 0.022 0.000 0.988 63 T CB 0.467 69.367 68.868 0.054 0.000 0.988 63 T HN 0.663 nan 8.240 nan 0.000 0.530 64 G N 1.791 110.586 108.800 -0.009 0.000 2.217 64 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.246 64 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.246 64 G C 0.920 175.817 174.900 -0.005 0.000 0.990 64 G CA 0.358 45.455 45.100 -0.004 0.000 0.627 64 G HN 0.524 nan 8.290 nan 0.000 0.522 65 K N -0.091 120.305 120.400 -0.007 0.000 2.148 65 K HA 0.037 4.357 4.320 -0.000 0.000 0.204 65 K C 0.635 177.228 176.600 -0.012 0.000 1.050 65 K CA 1.269 57.552 56.287 -0.006 0.000 0.942 65 K CB 0.046 32.543 32.500 -0.006 0.000 0.724 65 K HN 0.430 nan 8.250 nan 0.000 0.446 66 D N -0.200 120.187 120.400 -0.021 0.000 2.575 66 D HA 0.029 4.669 4.640 -0.000 0.000 0.236 66 D C -0.951 175.333 176.300 -0.026 0.000 1.075 66 D CA -0.727 53.259 54.000 -0.023 0.000 0.860 66 D CB 1.609 42.391 40.800 -0.029 0.000 1.475 66 D HN -0.018 nan 8.370 nan 0.000 0.474 67 D N 0.990 121.377 120.400 -0.022 0.000 2.462 67 D HA 0.108 4.748 4.640 -0.000 0.000 0.221 67 D C 0.263 176.549 176.300 -0.024 0.000 1.173 67 D CA -0.275 53.712 54.000 -0.021 0.000 0.831 67 D CB 0.077 40.869 40.800 -0.013 0.000 1.001 67 D HN 0.126 nan 8.370 nan 0.000 0.499 68 R N -0.344 120.138 120.500 -0.030 0.000 2.738 68 R HA 0.518 4.858 4.340 -0.000 0.000 0.275 68 R C -0.290 175.982 176.300 -0.046 0.000 1.121 68 R CA -0.602 55.477 56.100 -0.034 0.000 1.207 68 R CB 0.858 31.137 30.300 -0.036 0.000 1.141 68 R HN -0.079 nan 8.270 nan 0.000 0.571 69 V N 1.938 121.822 119.914 -0.050 0.000 2.459 69 V HA 0.197 4.317 4.120 -0.000 0.000 0.295 69 V C -0.549 175.492 176.094 -0.089 0.000 1.029 69 V CA -0.818 61.443 62.300 -0.065 0.000 0.874 69 V CB 1.657 33.453 31.823 -0.045 0.000 0.985 69 V HN 0.400 nan 8.190 nan 0.000 0.438 70 L N 6.636 127.783 121.223 -0.126 0.000 2.305 70 L HA 0.595 4.935 4.340 -0.000 0.000 0.281 70 L C -0.462 176.306 176.870 -0.169 0.000 1.085 70 L CA 0.516 55.264 54.840 -0.154 0.000 0.813 70 L CB 1.360 43.293 42.059 -0.210 0.000 1.157 70 L HN 0.441 nan 8.230 nan 0.000 0.436 71 V N 6.717 126.535 119.914 -0.159 0.000 2.443 71 V HA 0.415 4.535 4.120 -0.000 0.000 0.293 71 V C -0.450 175.544 176.094 -0.166 0.000 1.021 71 V CA -0.589 61.613 62.300 -0.164 0.000 0.848 71 V CB 1.584 33.335 31.823 -0.121 0.000 0.998 71 V HN 0.501 nan 8.190 nan 0.000 0.424 72 I N 5.805 126.253 120.570 -0.204 0.000 2.312 72 I HA 0.572 4.742 4.170 -0.000 0.000 0.290 72 I C -0.183 175.879 176.117 -0.092 0.000 1.008 72 I CA -0.518 60.685 61.300 -0.161 0.000 1.226 72 I CB 1.240 39.090 38.000 -0.251 0.000 1.371 72 I HN 0.363 nan 8.210 nan 0.000 0.468 73 V N 5.735 125.636 119.914 -0.022 0.000 2.777 73 V HA 0.988 5.108 4.120 -0.000 0.000 0.306 73 V C -0.246 175.911 176.094 0.105 0.000 1.112 73 V CA 0.308 62.618 62.300 0.017 0.000 0.917 73 V CB 1.714 33.555 31.823 0.030 0.000 1.018 73 V HN 1.057 nan 8.190 nan 0.000 0.426 74 G N 5.936 114.771 108.800 0.059 0.000 2.333 74 G HA2 0.369 4.329 3.960 -0.000 0.000 0.288 74 G HA3 0.369 4.329 3.960 -0.000 0.000 0.288 74 G C -3.561 171.231 174.900 -0.180 0.000 1.286 74 G CA -0.460 44.620 45.100 -0.034 0.000 0.865 74 G HN 0.644 nan 8.290 nan 0.000 0.506 75 P HA 0.230 nan 4.420 nan 0.000 0.269 75 P C 1.251 178.469 177.300 -0.137 0.000 1.215 75 P CA -0.173 62.795 63.100 -0.220 0.000 0.780 75 P CB 1.030 32.589 31.700 -0.235 0.000 0.898 76 C N 1.560 120.797 119.300 -0.104 0.000 2.391 76 C HA -0.088 4.372 4.460 -0.000 0.000 0.276 76 C C 1.160 176.155 174.990 0.009 0.000 1.217 76 C CA 2.097 61.080 59.018 -0.059 0.000 1.766 76 C CB -1.277 26.464 27.740 0.001 0.000 2.046 76 C HN 0.780 nan 8.230 nan 0.000 0.475 77 S N -0.980 114.767 115.700 0.079 0.000 2.537 77 S HA 0.586 5.055 4.470 -0.000 0.000 0.271 77 S C -1.262 173.459 174.600 0.201 0.000 1.148 77 S CA -0.815 57.517 58.200 0.219 0.000 0.868 77 S CB 0.890 64.305 63.200 0.359 0.000 1.115 77 S HN 0.158 nan 8.310 nan 0.000 0.461 78 I N 5.295 126.009 120.570 0.240 0.000 2.312 78 I HA 0.347 4.517 4.170 -0.000 0.000 0.290 78 I C 1.219 177.460 176.117 0.208 0.000 1.008 78 I CA -0.363 61.010 61.300 0.122 0.000 1.226 78 I CB 0.594 38.653 38.000 0.098 0.000 1.371 78 I HN 1.045 nan 8.210 nan 0.000 0.468 79 H N 2.890 121.900 119.070 -0.100 0.000 2.874 79 H HA 0.257 4.813 4.556 -0.000 0.000 0.264 79 H C -0.576 174.636 175.328 -0.193 0.000 1.007 79 H CA -0.243 55.630 56.048 -0.292 0.000 1.207 79 H CB 1.219 30.399 29.762 -0.971 0.000 1.487 79 H HN 0.449 nan 8.280 nan 0.000 0.505 80 D N 0.741 120.701 120.400 -0.733 0.000 2.593 80 D HA 0.180 4.820 4.640 -0.000 0.000 0.251 80 D C 0.442 176.568 176.300 -0.290 0.000 1.140 80 D CA -0.615 53.089 54.000 -0.493 0.000 0.855 80 D CB 2.219 42.610 40.800 -0.681 0.000 1.267 80 D HN 0.060 nan 8.370 nan 0.000 0.532 81 L N 4.075 125.212 121.223 -0.143 0.000 2.068 81 L HA 0.079 4.419 4.340 -0.000 0.000 0.204 81 L C 2.611 179.447 176.870 -0.057 0.000 1.076 81 L CA 2.176 56.974 54.840 -0.069 0.000 0.753 81 L CB -0.487 41.558 42.059 -0.023 0.000 0.910 81 L HN 0.666 nan 8.230 nan 0.000 0.439 82 E N -0.330 119.842 120.200 -0.045 0.000 2.110 82 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 82 E C 2.191 178.783 176.600 -0.013 0.000 0.988 82 E CA 1.428 57.827 56.400 -0.002 0.000 0.804 82 E CB -1.062 28.662 29.700 0.041 0.000 0.745 82 E HN 0.592 nan 8.360 nan 0.000 0.458 83 A N 0.558 123.294 122.820 -0.139 0.000 1.969 83 A HA 0.351 4.671 4.320 -0.000 0.000 0.218 83 A C 2.759 180.247 177.584 -0.160 0.000 1.169 83 A CA 1.979 53.850 52.037 -0.278 0.000 0.635 83 A CB -0.459 18.128 19.000 -0.689 0.000 0.810 83 A HN 0.924 nan 8.150 nan 0.000 0.445 84 A N -0.987 121.749 122.820 -0.140 0.000 1.929 84 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 84 A C 2.114 179.717 177.584 0.031 0.000 1.176 84 A CA 1.864 53.861 52.037 -0.067 0.000 0.628 84 A CB -0.415 18.546 19.000 -0.065 0.000 0.816 84 A HN 0.488 nan 8.150 nan 0.000 0.444 85 Q N 0.007 119.816 119.800 0.015 0.000 2.167 85 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 85 Q C 1.902 177.911 176.000 0.015 0.000 0.970 85 Q CA 2.051 57.868 55.803 0.023 0.000 0.855 85 Q CB -0.244 28.503 28.738 0.015 0.000 0.911 85 Q HN 0.772 nan 8.270 nan 0.000 0.438 86 E N -1.456 118.757 120.200 0.022 0.000 2.046 86 E HA -0.198 4.152 4.350 -0.000 0.000 0.190 86 E C 1.703 178.269 176.600 -0.057 0.000 0.982 86 E CA 0.877 57.276 56.400 -0.002 0.000 0.800 86 E CB -0.251 29.485 29.700 0.061 0.000 0.756 86 E HN 0.534 nan 8.360 nan 0.000 0.449 87 Y N 0.856 121.068 120.300 -0.147 0.000 2.224 87 Y HA -0.196 4.354 4.550 -0.000 0.000 0.289 87 Y C 1.999 177.788 175.900 -0.185 0.000 1.146 87 Y CA 1.673 59.651 58.100 -0.204 0.000 1.182 87 Y CB -0.419 37.962 38.460 -0.133 0.000 0.983 87 Y HN 0.120 nan 8.280 nan 0.000 0.524 88 A N 0.512 123.381 122.820 0.083 0.000 1.908 88 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 88 A C 2.286 179.805 177.584 -0.109 0.000 1.181 88 A CA 1.947 54.000 52.037 0.027 0.000 0.627 88 A CB -1.227 17.810 19.000 0.062 0.000 0.818 88 A HN 0.572 nan 8.150 nan 0.000 0.445 89 L N -1.201 119.947 121.223 -0.125 0.000 2.127 89 L HA -0.211 4.129 4.340 -0.000 0.000 0.211 89 L C 2.886 179.639 176.870 -0.195 0.000 1.089 89 L CA 1.422 56.184 54.840 -0.131 0.000 0.757 89 L CB -0.344 41.648 42.059 -0.112 0.000 0.899 89 L HN 0.400 nan 8.230 nan 0.000 0.434 90 R N -0.866 119.413 120.500 -0.368 0.000 2.066 90 R HA -0.070 4.270 4.340 -0.000 0.000 0.224 90 R C 2.135 178.231 176.300 -0.339 0.000 1.122 90 R CA 0.674 56.465 56.100 -0.513 0.000 0.974 90 R CB -0.430 29.178 30.300 -1.155 0.000 0.871 90 R HN 0.139 nan 8.270 nan 0.000 0.435 91 L N 1.888 122.871 121.223 -0.399 0.000 2.131 91 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 91 L C 2.164 179.035 176.870 0.003 0.000 1.092 91 L CA 1.762 56.578 54.840 -0.040 0.000 0.759 91 L CB -0.337 41.662 42.059 -0.099 0.000 0.903 91 L HN -0.084 nan 8.230 nan 0.000 0.435 92 K N 0.653 121.020 120.400 -0.054 0.000 1.965 92 K HA -0.242 4.078 4.320 -0.000 0.000 0.214 92 K C 2.241 178.838 176.600 -0.005 0.000 1.046 92 K CA 2.255 58.529 56.287 -0.022 0.000 0.944 92 K CB -0.652 31.827 32.500 -0.034 0.000 0.726 92 K HN 0.285 nan 8.250 nan 0.000 0.441 93 K N -0.087 120.304 120.400 -0.016 0.000 2.107 93 K HA -0.217 4.103 4.320 -0.000 0.000 0.211 93 K C 2.064 178.688 176.600 0.039 0.000 1.049 93 K CA 1.897 58.187 56.287 0.005 0.000 0.927 93 K CB -0.386 32.109 32.500 -0.008 0.000 0.714 93 K HN 0.214 nan 8.250 nan 0.000 0.452 94 L N 0.782 122.055 121.223 0.084 0.000 2.141 94 L HA -0.117 4.223 4.340 -0.000 0.000 0.209 94 L C 2.339 179.237 176.870 0.048 0.000 1.094 94 L CA 1.823 56.722 54.840 0.099 0.000 0.763 94 L CB -0.684 41.489 42.059 0.190 0.000 0.908 94 L HN 0.213 nan 8.230 nan 0.000 0.437 95 S N -0.848 114.876 115.700 0.039 0.000 2.356 95 S HA -0.197 4.273 4.470 -0.000 0.000 0.223 95 S C 1.714 176.319 174.600 0.008 0.000 1.032 95 S CA 1.476 59.686 58.200 0.017 0.000 1.005 95 S CB -0.371 62.837 63.200 0.013 0.000 0.867 95 S HN 0.558 nan 8.310 nan 0.000 0.449 96 D N 1.039 121.444 120.400 0.009 0.000 2.116 96 D HA -0.142 4.498 4.640 -0.000 0.000 0.193 96 D C 1.954 178.257 176.300 0.006 0.000 0.998 96 D CA 1.436 55.439 54.000 0.005 0.000 0.836 96 D CB -0.525 40.278 40.800 0.004 0.000 0.951 96 D HN 0.688 nan 8.370 nan 0.000 0.449 97 E N 0.023 120.230 120.200 0.011 0.000 2.072 97 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 97 E C 1.754 178.355 176.600 0.002 0.000 0.985 97 E CA 0.607 57.012 56.400 0.008 0.000 0.801 97 E CB 0.017 29.725 29.700 0.015 0.000 0.750 97 E HN 0.240 nan 8.360 nan 0.000 0.452 98 L N 1.030 122.254 121.223 0.001 0.000 2.607 98 L HA 0.096 4.436 4.340 -0.000 0.000 0.228 98 L C 2.158 179.023 176.870 -0.009 0.000 1.123 98 L CA 0.074 54.910 54.840 -0.007 0.000 0.890 98 L CB -0.130 41.922 42.059 -0.012 0.000 1.103 98 L HN 0.123 nan 8.230 nan 0.000 0.468 99 K N 0.669 121.065 120.400 -0.006 0.000 2.160 99 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 99 K C 1.882 178.475 176.600 -0.011 0.000 1.047 99 K CA 1.690 57.972 56.287 -0.009 0.000 0.930 99 K CB -0.669 31.827 32.500 -0.006 0.000 0.720 99 K HN 0.213 nan 8.250 nan 0.000 0.450 100 G N 0.922 109.717 108.800 -0.009 0.000 2.448 100 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.219 100 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.219 100 G C 0.921 175.813 174.900 -0.013 0.000 1.127 100 G CA 1.085 46.179 45.100 -0.010 0.000 0.766 100 G HN 0.460 nan 8.290 nan 0.000 0.552 101 D N -1.034 119.357 120.400 -0.015 0.000 2.457 101 D HA 0.195 4.835 4.640 -0.000 0.000 0.254 101 D C 0.587 176.873 176.300 -0.024 0.000 1.097 101 D CA 0.087 54.077 54.000 -0.017 0.000 0.870 101 D CB 1.028 41.819 40.800 -0.014 0.000 1.253 101 D HN 0.209 nan 8.370 nan 0.000 0.500 102 L N 0.443 121.650 121.223 -0.026 0.000 2.381 102 L HA 0.393 4.732 4.340 -0.000 0.000 0.268 102 L C -0.362 176.486 176.870 -0.038 0.000 0.997 102 L CA -0.661 54.157 54.840 -0.036 0.000 0.818 102 L CB 2.697 44.734 42.059 -0.036 0.000 1.310 102 L HN -0.238 nan 8.230 nan 0.000 0.416 103 S N 2.530 118.200 115.700 -0.051 0.000 2.433 103 S HA 0.691 5.161 4.470 -0.000 0.000 0.310 103 S C -0.726 173.841 174.600 -0.056 0.000 1.097 103 S CA -0.409 57.763 58.200 -0.048 0.000 1.103 103 S CB 0.510 63.677 63.200 -0.054 0.000 0.992 103 S HN 0.427 nan 8.310 nan 0.000 0.469 104 I N 5.621 126.168 120.570 -0.038 0.000 2.378 104 I HA 0.508 4.678 4.170 -0.000 0.000 0.291 104 I C -0.638 175.465 176.117 -0.024 0.000 0.992 104 I CA -0.511 60.769 61.300 -0.032 0.000 1.154 104 I CB 1.581 39.576 38.000 -0.008 0.000 1.315 104 I HN 0.550 nan 8.210 nan 0.000 0.448 105 I N 6.567 127.118 120.570 -0.032 0.000 2.466 105 I HA 0.372 4.542 4.170 -0.000 0.000 0.289 105 I C -0.295 175.833 176.117 0.018 0.000 1.026 105 I CA -0.636 60.654 61.300 -0.016 0.000 1.078 105 I CB 2.033 40.011 38.000 -0.038 0.000 1.249 105 I HN 0.543 nan 8.210 nan 0.000 0.429 106 M N 6.127 125.752 119.600 0.043 0.000 2.162 106 M HA 0.329 4.809 4.480 -0.000 0.000 0.356 106 M C -0.044 176.312 176.300 0.093 0.000 1.303 106 M CA -0.254 55.101 55.300 0.092 0.000 1.116 106 M CB 0.421 33.087 32.600 0.110 0.000 1.632 106 M HN 0.471 nan 8.290 nan 0.000 0.469 107 R N 4.033 124.604 120.500 0.118 0.000 2.483 107 R HA 0.117 4.456 4.340 -0.000 0.000 0.329 107 R C -0.342 176.064 176.300 0.177 0.000 0.961 107 R CA 0.146 56.362 56.100 0.194 0.000 1.041 107 R CB -0.064 30.260 30.300 0.039 0.000 0.930 107 R HN 0.716 nan 8.270 nan 0.000 0.413 108 A N 5.123 128.070 122.820 0.210 0.000 3.150 108 A HA 0.256 4.576 4.320 -0.000 0.000 0.328 108 A C -1.025 176.745 177.584 0.310 0.000 1.104 108 A CA -0.583 51.555 52.037 0.168 0.000 0.937 108 A CB 0.178 19.154 19.000 -0.041 0.000 1.073 108 A HN 0.543 nan 8.150 nan 0.000 0.497 109 Y N -0.090 120.273 120.300 0.106 0.000 2.316 109 Y HA 0.427 4.977 4.550 -0.000 0.000 0.324 109 Y C 1.006 176.992 175.900 0.144 0.000 1.267 109 Y CA -0.673 57.499 58.100 0.121 0.000 1.311 109 Y CB 0.965 39.481 38.460 0.093 0.000 1.267 109 Y HN 0.337 nan 8.280 nan 0.000 0.516 110 L N 0.084 121.456 121.223 0.248 0.000 2.685 110 L HA 0.297 4.637 4.340 -0.000 0.000 0.235 110 L C -0.077 176.801 176.870 0.013 0.000 1.070 110 L CA 0.490 55.409 54.840 0.132 0.000 0.888 110 L CB 0.053 42.138 42.059 0.043 0.000 1.203 110 L HN 0.648 nan 8.230 nan 0.000 0.499 111 E N -1.047 119.172 120.200 0.032 0.000 2.446 111 E HA 0.479 4.829 4.350 -0.000 0.000 0.276 111 E C -1.208 175.429 176.600 0.062 0.000 0.969 111 E CA -0.927 55.431 56.400 -0.069 0.000 0.800 111 E CB 2.404 32.028 29.700 -0.127 0.000 1.341 111 E HN -0.258 nan 8.360 nan 0.000 0.460 112 K N 1.520 121.941 120.400 0.034 0.000 2.259 112 K HA 0.433 4.753 4.320 -0.000 0.000 0.252 112 K C -2.493 174.115 176.600 0.013 0.000 0.936 112 K CA -1.704 54.621 56.287 0.063 0.000 0.810 112 K CB 0.649 33.215 32.500 0.111 0.000 1.143 112 K HN 0.172 nan 8.250 nan 0.000 0.427 119 W N 3.120 124.373 121.300 -0.078 0.000 2.409 119 W HA 0.218 4.878 4.660 -0.000 0.000 0.338 119 W C 0.871 177.337 176.519 -0.087 0.000 1.273 119 W CA 0.221 57.510 57.345 -0.094 0.000 1.299 119 W CB 0.769 30.171 29.460 -0.097 0.000 1.192 119 W HN 0.498 nan 8.180 nan 0.000 0.565 120 K N 4.634 124.677 120.400 -0.593 0.000 2.404 120 K HA 0.350 4.670 4.320 -0.000 0.000 0.194 120 K C 0.763 176.818 176.600 -0.908 0.000 1.023 120 K CA 0.598 56.524 56.287 -0.601 0.000 1.094 120 K CB -0.092 32.128 32.500 -0.467 0.000 0.841 120 K HN 0.756 nan 8.250 nan 0.000 0.523 121 G N 0.529 108.178 108.800 -1.918 0.000 2.655 121 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.680 121 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.680 121 G C -0.113 174.108 174.900 -1.132 0.000 1.302 121 G CA -0.652 43.295 45.100 -1.921 0.000 0.872 121 G HN 0.049 nan 8.290 nan 0.000 0.540 122 L N 0.198 121.139 121.223 -0.469 0.000 2.217 122 L HA 0.285 4.625 4.340 -0.000 0.000 0.211 122 L C 2.663 179.480 176.870 -0.088 0.000 1.107 122 L CA 2.124 56.962 54.840 -0.003 0.000 0.783 122 L CB -0.461 41.679 42.059 0.135 0.000 0.919 122 L HN 0.617 nan 8.230 nan 0.000 0.442 123 I N -0.864 119.608 120.570 -0.163 0.000 2.277 123 I HA -0.193 3.977 4.170 -0.000 0.000 0.243 123 I C 2.030 178.078 176.117 -0.115 0.000 1.094 123 I CA 0.749 61.966 61.300 -0.138 0.000 1.393 123 I CB -0.447 37.465 38.000 -0.146 0.000 1.078 123 I HN 0.269 nan 8.210 nan 0.000 0.417 124 N N 0.251 118.857 118.700 -0.156 0.000 2.106 124 N HA -0.145 4.595 4.740 -0.000 0.000 0.188 124 N C 0.625 176.041 175.510 -0.156 0.000 1.029 124 N CA 1.325 54.305 53.050 -0.117 0.000 0.848 124 N CB -0.143 38.218 38.487 -0.210 0.000 1.007 124 N HN 0.229 nan 8.380 nan 0.000 0.423 125 D N 0.037 120.313 120.400 -0.207 0.000 2.613 125 D HA 0.198 4.838 4.640 -0.000 0.000 0.312 125 D C -1.961 174.413 176.300 0.124 0.000 1.202 125 D CA -2.022 51.923 54.000 -0.092 0.000 0.825 125 D CB 0.821 41.516 40.800 -0.176 0.000 1.113 125 D HN -0.017 nan 8.370 nan 0.000 0.502 126 P HA -0.067 nan 4.420 nan 0.000 0.223 126 P C 0.358 177.744 177.300 0.142 0.000 1.144 126 P CA 0.852 64.031 63.100 0.132 0.000 0.783 126 P CB 0.527 32.258 31.700 0.053 0.000 0.771 127 D N -0.776 119.695 120.400 0.117 0.000 2.349 127 D HA 0.024 4.664 4.640 -0.000 0.000 0.214 127 D C 0.985 177.332 176.300 0.080 0.000 1.063 127 D CA 0.259 54.306 54.000 0.078 0.000 0.847 127 D CB 0.069 40.898 40.800 0.049 0.000 0.933 127 D HN 0.014 nan 8.370 nan 0.000 0.513 128 V N 0.280 120.294 119.914 0.167 0.000 4.448 128 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 128 V C 0.576 176.688 176.094 0.030 0.000 0.492 128 V CA 1.753 64.105 62.300 0.086 0.000 0.835 128 V CB -2.962 28.741 31.823 -0.200 0.000 0.834 128 V HN 0.588 nan 8.190 nan 0.000 1.243 129 N N -0.266 118.470 118.700 0.062 0.000 2.145 129 N HA 0.058 4.798 4.740 -0.000 0.000 0.219 129 N C 0.535 176.055 175.510 0.017 0.000 1.266 129 N CA 0.263 53.328 53.050 0.026 0.000 0.902 129 N CB 0.355 38.854 38.487 0.020 0.000 1.078 129 N HN 1.214 nan 8.380 nan 0.000 0.513 130 N N 0.543 119.246 118.700 0.006 0.000 2.825 130 N HA -0.111 4.629 4.740 -0.000 0.000 0.253 130 N C -0.636 174.839 175.510 -0.058 0.000 1.097 130 N CA 1.088 54.096 53.050 -0.071 0.000 0.673 130 N CB -1.594 36.868 38.487 -0.043 0.000 0.923 130 N HN 0.354 nan 8.380 nan 0.000 0.561 131 T N -0.482 114.040 114.554 -0.054 0.000 3.018 131 T HA 0.269 4.619 4.350 -0.000 0.000 0.246 131 T C 0.165 174.960 174.700 0.158 0.000 1.026 131 T CA 0.435 62.561 62.100 0.044 0.000 1.081 131 T CB -0.086 68.810 68.868 0.046 0.000 0.970 131 T HN 0.370 nan 8.240 nan 0.000 0.475 132 F N 2.427 122.374 119.950 -0.005 0.000 2.071 132 F HA -0.111 4.416 4.527 -0.000 0.000 0.401 132 F C 0.312 176.099 175.800 -0.021 0.000 1.162 132 F CA -0.149 57.836 58.000 -0.025 0.000 1.315 132 F CB -0.830 38.152 39.000 -0.031 0.000 2.060 132 F HN 0.241 nan 8.300 nan 0.000 0.735 133 N N 3.314 122.099 118.700 0.141 0.000 2.805 133 N HA 0.242 4.982 4.740 -0.000 0.000 0.216 133 N C 0.451 175.978 175.510 0.028 0.000 1.447 133 N CA -0.321 52.773 53.050 0.074 0.000 0.785 133 N CB 0.022 38.538 38.487 0.048 0.000 1.458 133 N HN 0.346 nan 8.380 nan 0.000 0.547 134 I N 0.725 121.313 120.570 0.029 0.000 2.315 134 I HA -0.215 3.955 4.170 -0.000 0.000 0.251 134 I C 2.172 178.242 176.117 -0.079 0.000 1.125 134 I CA 0.962 62.245 61.300 -0.029 0.000 1.392 134 I CB -0.157 37.824 38.000 -0.031 0.000 1.065 134 I HN 0.462 nan 8.210 nan 0.000 0.424 135 N N 0.287 118.953 118.700 -0.056 0.000 2.142 135 N HA -0.202 4.538 4.740 -0.000 0.000 0.186 135 N C 1.954 177.422 175.510 -0.072 0.000 1.023 135 N CA 1.121 54.127 53.050 -0.073 0.000 0.852 135 N CB -0.114 38.354 38.487 -0.032 0.000 0.998 135 N HN 0.422 nan 8.380 nan 0.000 0.424 136 K N 0.450 120.825 120.400 -0.041 0.000 2.062 136 K HA -0.046 4.274 4.320 -0.000 0.000 0.205 136 K C 1.969 178.540 176.600 -0.049 0.000 1.051 136 K CA 1.196 57.464 56.287 -0.032 0.000 0.941 136 K CB -0.278 32.218 32.500 -0.007 0.000 0.719 136 K HN 0.096 nan 8.250 nan 0.000 0.440 137 G N 1.326 110.092 108.800 -0.057 0.000 2.442 137 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.219 137 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.219 137 G C 1.449 176.268 174.900 -0.135 0.000 1.141 137 G CA 0.665 45.719 45.100 -0.076 0.000 0.763 137 G HN 0.205 nan 8.290 nan 0.000 0.554 138 L N -0.306 120.805 121.223 -0.188 0.000 2.109 138 L HA -0.055 4.285 4.340 -0.000 0.000 0.207 138 L C 3.174 179.922 176.870 -0.202 0.000 1.086 138 L CA 0.913 55.588 54.840 -0.275 0.000 0.760 138 L CB -0.389 41.389 42.059 -0.468 0.000 0.910 138 L HN 0.259 nan 8.230 nan 0.000 0.437 139 Q N -0.560 119.160 119.800 -0.134 0.000 2.061 139 Q HA -0.197 4.143 4.340 -0.000 0.000 0.204 139 Q C 2.395 178.348 176.000 -0.079 0.000 0.984 139 Q CA 1.911 57.665 55.803 -0.081 0.000 0.846 139 Q CB -0.210 28.500 28.738 -0.046 0.000 0.902 139 Q HN 0.424 nan 8.270 nan 0.000 0.421 140 S N 0.696 116.351 115.700 -0.075 0.000 2.383 140 S HA -0.112 4.358 4.470 -0.000 0.000 0.227 140 S C 2.069 176.609 174.600 -0.100 0.000 1.026 140 S CA 0.912 59.080 58.200 -0.054 0.000 0.981 140 S CB -0.229 62.957 63.200 -0.023 0.000 0.818 140 S HN 0.491 nan 8.310 nan 0.000 0.472 141 A N 1.773 124.480 122.820 -0.189 0.000 1.902 141 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 141 A C 2.103 179.360 177.584 -0.545 0.000 1.181 141 A CA 1.497 53.304 52.037 -0.383 0.000 0.623 141 A CB -0.477 18.245 19.000 -0.463 0.000 0.818 141 A HN 0.415 nan 8.150 nan 0.000 0.443 142 R N -1.165 119.127 120.500 -0.345 0.000 2.062 142 R HA -0.149 4.191 4.340 -0.000 0.000 0.229 142 R C 2.430 178.703 176.300 -0.046 0.000 1.128 142 R CA 1.585 57.562 56.100 -0.206 0.000 0.960 142 R CB -0.281 29.962 30.300 -0.094 0.000 0.855 142 R HN 0.502 nan 8.270 nan 0.000 0.432 143 Q N 1.058 120.836 119.800 -0.035 0.000 2.062 143 Q HA -0.220 4.120 4.340 -0.000 0.000 0.209 143 Q C 1.994 178.024 176.000 0.051 0.000 0.996 143 Q CA 2.035 57.845 55.803 0.011 0.000 0.859 143 Q CB -0.587 28.152 28.738 0.002 0.000 0.920 143 Q HN 0.369 nan 8.270 nan 0.000 0.415 144 L N -0.603 120.653 121.223 0.054 0.000 2.013 144 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 144 L C 1.969 179.003 176.870 0.274 0.000 1.073 144 L CA 1.903 56.827 54.840 0.139 0.000 0.753 144 L CB -0.731 41.423 42.059 0.158 0.000 0.890 144 L HN 0.240 nan 8.230 nan 0.000 0.432 145 F N -1.066 118.891 119.950 0.011 0.000 2.206 145 F HA -0.070 4.457 4.527 -0.000 0.000 0.298 145 F C 2.454 178.260 175.800 0.010 0.000 1.090 145 F CA 1.013 59.018 58.000 0.008 0.000 1.323 145 F CB -1.214 37.787 39.000 0.002 0.000 1.028 145 F HN -0.068 nan 8.300 nan 0.000 0.492 146 V N 0.325 120.362 119.914 0.205 0.000 2.307 146 V HA -0.292 3.828 4.120 -0.000 0.000 0.245 146 V C 2.243 178.386 176.094 0.082 0.000 1.045 146 V CA 1.821 64.190 62.300 0.114 0.000 1.024 146 V CB -0.703 31.169 31.823 0.081 0.000 0.651 146 V HN 0.236 nan 8.190 nan 0.000 0.449 147 N N 0.470 119.218 118.700 0.080 0.000 2.037 147 N HA -0.189 4.551 4.740 -0.000 0.000 0.196 147 N C 1.743 177.281 175.510 0.047 0.000 1.034 147 N CA 1.734 54.817 53.050 0.056 0.000 0.861 147 N CB -0.624 37.896 38.487 0.056 0.000 1.039 147 N HN 0.403 nan 8.380 nan 0.000 0.427 148 L N 0.172 121.430 121.223 0.058 0.000 2.017 148 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 148 L C 2.377 179.258 176.870 0.018 0.000 1.073 148 L CA 1.754 56.616 54.840 0.037 0.000 0.745 148 L CB -1.199 40.880 42.059 0.033 0.000 0.894 148 L HN 0.355 nan 8.230 nan 0.000 0.432 149 T N -3.932 110.633 114.554 0.018 0.000 2.985 149 T HA -0.118 4.232 4.350 -0.000 0.000 0.266 149 T C 1.554 176.262 174.700 0.014 0.000 1.076 149 T CA 1.111 63.215 62.100 0.006 0.000 1.135 149 T CB -0.512 68.359 68.868 0.005 0.000 0.890 149 T HN 0.175 nan 8.240 nan 0.000 0.480 150 N N 1.768 120.482 118.700 0.023 0.000 2.520 150 N HA 0.018 4.758 4.740 -0.000 0.000 0.185 150 N C 1.394 176.911 175.510 0.013 0.000 1.068 150 N CA 0.755 53.817 53.050 0.020 0.000 0.911 150 N CB -0.577 37.925 38.487 0.025 0.000 0.961 150 N HN 0.819 nan 8.380 nan 0.000 0.446 151 I N -5.590 114.986 120.570 0.009 0.000 3.976 151 I HA 0.542 4.712 4.170 -0.000 0.000 0.337 151 I C 0.983 177.100 176.117 -0.000 0.000 1.359 151 I CA 0.057 61.359 61.300 0.003 0.000 1.098 151 I CB 0.330 38.329 38.000 -0.001 0.000 1.027 151 I HN -0.009 nan 8.210 nan 0.000 0.394 152 G N 1.788 110.589 108.800 0.002 0.000 2.163 152 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.213 152 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.213 152 G C -0.424 174.474 174.900 -0.002 0.000 0.991 152 G CA -0.034 45.066 45.100 0.000 0.000 0.653 152 G HN 0.297 nan 8.290 nan 0.000 0.518 153 L N 2.263 123.485 121.223 -0.002 0.000 2.262 153 L HA 0.671 5.011 4.340 -0.000 0.000 0.288 153 L C -2.061 174.801 176.870 -0.014 0.000 1.035 153 L CA -2.651 52.187 54.840 -0.003 0.000 0.820 153 L CB 0.919 42.982 42.059 0.006 0.000 1.204 153 L HN -0.117 nan 8.230 nan 0.000 0.424 154 P HA 0.232 nan 4.420 nan 0.000 0.269 154 P C -0.840 176.430 177.300 -0.049 0.000 1.209 154 P CA 0.043 63.122 63.100 -0.035 0.000 0.776 154 P CB 0.523 32.211 31.700 -0.021 0.000 0.876 155 I N -1.441 119.065 120.570 -0.106 0.000 2.785 155 I HA 0.895 5.064 4.170 -0.000 0.000 0.302 155 I C -0.272 175.765 176.117 -0.133 0.000 1.069 155 I CA -1.066 60.147 61.300 -0.146 0.000 1.045 155 I CB 2.547 40.351 38.000 -0.328 0.000 1.236 155 I HN 0.337 nan 8.210 nan 0.000 0.429 156 G N 1.688 110.482 108.800 -0.009 0.000 2.537 156 G HA2 0.699 4.659 3.960 -0.000 0.000 0.308 156 G HA3 0.699 4.659 3.960 -0.000 0.000 0.308 156 G C -1.470 173.386 174.900 -0.073 0.000 1.237 156 G CA -0.682 44.494 45.100 0.126 0.000 0.968 156 G HN 0.755 nan 8.290 nan 0.000 0.481 157 S N -1.411 114.087 115.700 -0.336 0.000 2.611 157 S HA 0.392 4.862 4.470 -0.000 0.000 0.268 157 S C -1.365 172.750 174.600 -0.809 0.000 1.156 157 S CA -0.663 57.140 58.200 -0.662 0.000 0.817 157 S CB 1.774 64.814 63.200 -0.266 0.000 1.122 157 S HN 0.714 nan 8.310 nan 0.000 0.466 158 E N 1.587 121.234 120.200 -0.923 0.000 2.313 158 E HA 0.290 4.640 4.350 -0.000 0.000 0.276 158 E C -0.654 175.794 176.600 -0.253 0.000 1.031 158 E CA -0.409 55.682 56.400 -0.515 0.000 0.857 158 E CB 0.500 29.999 29.700 -0.335 0.000 1.040 158 E HN 0.418 nan 8.360 nan 0.000 0.408 159 M N 5.859 125.351 119.600 -0.180 0.000 2.151 159 M HA 0.084 4.564 4.480 -0.000 0.000 0.349 159 M C 0.107 176.413 176.300 0.010 0.000 1.284 159 M CA -0.273 54.985 55.300 -0.070 0.000 1.173 159 M CB 0.690 33.247 32.600 -0.072 0.000 1.469 159 M HN 0.629 nan 8.290 nan 0.000 0.439 160 L N 1.734 122.964 121.223 0.013 0.000 2.127 160 L HA 0.096 4.436 4.340 -0.000 0.000 0.203 160 L C 1.141 178.091 176.870 0.133 0.000 1.080 160 L CA 1.561 56.438 54.840 0.061 0.000 0.768 160 L CB -0.450 41.615 42.059 0.009 0.000 0.924 160 L HN 0.635 nan 8.230 nan 0.000 0.444 161 D N -4.189 116.216 120.400 0.007 0.000 2.768 161 D HA 0.040 4.680 4.640 -0.000 0.000 0.327 161 D C 0.363 176.586 176.300 -0.128 0.000 1.302 161 D CA 0.386 54.328 54.000 -0.097 0.000 0.897 161 D CB 1.232 42.018 40.800 -0.024 0.000 1.420 161 D HN -0.070 nan 8.370 nan 0.000 0.494 162 T N -2.043 112.434 114.554 -0.127 0.000 3.085 162 T HA 0.044 4.394 4.350 -0.000 0.000 0.263 162 T C 1.502 176.246 174.700 0.074 0.000 1.127 162 T CA 0.595 62.666 62.100 -0.049 0.000 1.103 162 T CB -0.100 68.790 68.868 0.036 0.000 0.921 162 T HN 0.257 nan 8.240 nan 0.000 0.510 163 I N 2.072 122.687 120.570 0.075 0.000 3.194 163 I HA 0.140 4.310 4.170 -0.000 0.000 0.271 163 I C 2.672 178.917 176.117 0.213 0.000 1.150 163 I CA 0.405 61.786 61.300 0.135 0.000 1.440 163 I CB -0.636 37.452 38.000 0.147 0.000 1.276 163 I HN 0.352 nan 8.210 nan 0.000 0.457 164 S N 1.207 117.008 115.700 0.169 0.000 2.423 164 S HA 0.006 4.476 4.470 -0.000 0.000 0.231 164 S C -0.551 174.179 174.600 0.218 0.000 1.014 164 S CA 0.641 58.965 58.200 0.205 0.000 0.965 164 S CB -1.851 61.371 63.200 0.036 0.000 0.785 164 S HN 0.220 nan 8.310 nan 0.000 0.495 165 P HA -0.032 nan 4.420 nan 0.000 0.222 165 P C 1.540 178.931 177.300 0.152 0.000 1.147 165 P CA 0.891 64.083 63.100 0.153 0.000 0.790 165 P CB -0.115 31.661 31.700 0.127 0.000 0.780 166 Q N -1.804 118.058 119.800 0.105 0.000 2.364 166 Q HA -0.102 4.238 4.340 -0.000 0.000 0.207 166 Q C 1.245 177.195 176.000 -0.085 0.000 0.970 166 Q CA 1.274 57.065 55.803 -0.020 0.000 0.888 166 Q CB -0.464 28.183 28.738 -0.152 0.000 0.951 166 Q HN 0.458 nan 8.270 nan 0.000 0.469 167 Y N -1.216 119.093 120.300 0.015 0.000 2.511 167 Y HA 0.076 4.625 4.550 -0.000 0.000 0.279 167 Y C 1.649 177.545 175.900 -0.006 0.000 1.157 167 Y CA 0.465 58.558 58.100 -0.011 0.000 1.300 167 Y CB 0.587 39.020 38.460 -0.044 0.000 1.052 167 Y HN -0.013 nan 8.280 nan 0.000 0.529 168 L N -2.720 118.608 121.223 0.175 0.000 3.284 168 L HA 0.306 4.646 4.340 -0.000 0.000 0.294 168 L C 2.081 179.079 176.870 0.214 0.000 1.183 168 L CA 0.419 55.368 54.840 0.181 0.000 1.056 168 L CB -0.054 42.100 42.059 0.159 0.000 1.513 168 L HN -0.009 nan 8.230 nan 0.000 0.601 169 A N 1.190 124.127 122.820 0.195 0.000 1.972 169 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 169 A C 1.832 179.541 177.584 0.208 0.000 1.169 169 A CA 1.896 54.087 52.037 0.256 0.000 0.635 169 A CB -0.461 18.712 19.000 0.288 0.000 0.810 169 A HN 0.588 nan 8.150 nan 0.000 0.446 170 D N 0.192 120.679 120.400 0.145 0.000 2.311 170 D HA -0.157 4.483 4.640 -0.000 0.000 0.212 170 D C 1.343 177.698 176.300 0.091 0.000 0.972 170 D CA 1.041 55.108 54.000 0.112 0.000 0.887 170 D CB -0.406 40.443 40.800 0.082 0.000 0.915 170 D HN 0.520 nan 8.370 nan 0.000 0.497 171 L N -0.205 121.072 121.223 0.091 0.000 2.731 171 L HA 0.208 4.548 4.340 -0.000 0.000 0.240 171 L C 0.225 177.048 176.870 -0.077 0.000 1.120 171 L CA -0.186 54.685 54.840 0.052 0.000 0.913 171 L CB 1.139 43.294 42.059 0.159 0.000 1.213 171 L HN -0.187 nan 8.230 nan 0.000 0.515 172 V N -0.497 119.318 119.914 -0.165 0.000 2.435 172 V HA 0.211 4.331 4.120 -0.000 0.000 0.290 172 V C 0.809 176.626 176.094 -0.462 0.000 1.030 172 V CA 0.052 62.094 62.300 -0.431 0.000 0.881 172 V CB 1.785 33.206 31.823 -0.671 0.000 0.983 172 V HN 0.087 nan 8.190 nan 0.000 0.445 173 S N 3.792 119.307 115.700 -0.309 0.000 2.502 173 S HA 0.297 4.767 4.470 -0.000 0.000 0.215 173 S C -0.174 174.424 174.600 -0.002 0.000 1.009 173 S CA 0.160 58.296 58.200 -0.107 0.000 0.908 173 S CB 0.150 63.344 63.200 -0.010 0.000 0.801 173 S HN 0.639 nan 8.310 nan 0.000 0.505 174 F N 0.713 120.469 119.950 -0.324 0.000 2.596 174 F HA 0.656 5.183 4.527 -0.000 0.000 0.311 174 F C -0.651 175.016 175.800 -0.222 0.000 1.116 174 F CA -0.751 57.176 58.000 -0.120 0.000 0.957 174 F CB 0.903 39.905 39.000 0.003 0.000 1.250 174 F HN -0.070 nan 8.300 nan 0.000 0.444 175 G N 3.132 111.359 108.800 -0.956 0.000 2.530 175 G HA2 0.736 4.696 3.960 -0.000 0.000 0.316 175 G HA3 0.736 4.696 3.960 -0.000 0.000 0.316 175 G C -1.835 172.376 174.900 -1.149 0.000 1.298 175 G CA -0.574 44.066 45.100 -0.768 0.000 0.948 175 G HN 1.009 nan 8.290 nan 0.000 0.486 176 A N 1.967 124.282 122.820 -0.841 0.000 2.337 176 A HA 0.812 5.132 4.320 -0.000 0.000 0.329 176 A C -0.571 176.786 177.584 -0.378 0.000 1.146 176 A CA -0.657 51.061 52.037 -0.531 0.000 0.800 176 A CB 1.064 19.980 19.000 -0.140 0.000 1.220 176 A HN 0.649 nan 8.150 nan 0.000 0.472 177 I N 2.512 122.852 120.570 -0.383 0.000 2.354 177 I HA 0.355 4.525 4.170 -0.000 0.000 0.286 177 I C 1.130 177.180 176.117 -0.111 0.000 1.007 177 I CA -0.319 60.825 61.300 -0.261 0.000 1.167 177 I CB 1.516 39.306 38.000 -0.351 0.000 1.320 177 I HN 0.822 nan 8.210 nan 0.000 0.458 178 G N 3.602 112.350 108.800 -0.087 0.000 2.732 178 G HA2 0.222 4.182 3.960 -0.000 0.000 0.244 178 G HA3 0.222 4.182 3.960 -0.000 0.000 0.244 178 G C 1.077 175.955 174.900 -0.037 0.000 1.226 178 G CA 0.217 45.286 45.100 -0.052 0.000 0.860 178 G HN 0.804 nan 8.290 nan 0.000 0.583 179 A N 0.270 123.071 122.820 -0.030 0.000 1.978 179 A HA -0.083 4.237 4.320 -0.000 0.000 0.220 179 A C 2.389 179.958 177.584 -0.025 0.000 1.170 179 A CA 1.380 53.412 52.037 -0.009 0.000 0.636 179 A CB -0.212 18.786 19.000 -0.004 0.000 0.810 179 A HN 0.642 nan 8.150 nan 0.000 0.448 180 R N -0.751 119.717 120.500 -0.052 0.000 2.236 180 R HA -0.024 4.316 4.340 -0.000 0.000 0.208 180 R C 1.128 177.365 176.300 -0.105 0.000 1.036 180 R CA 1.450 57.512 56.100 -0.062 0.000 1.001 180 R CB -0.155 30.110 30.300 -0.060 0.000 0.896 180 R HN 0.697 nan 8.270 nan 0.000 0.464 181 T N -4.389 110.070 114.554 -0.159 0.000 3.091 181 T HA 0.121 4.471 4.350 -0.000 0.000 0.277 181 T C 1.404 176.030 174.700 -0.124 0.000 0.996 181 T CA -0.196 61.733 62.100 -0.284 0.000 0.897 181 T CB 0.683 69.097 68.868 -0.756 0.000 1.109 181 T HN -0.172 nan 8.240 nan 0.000 0.534 182 T N 2.609 117.160 114.554 -0.004 0.000 2.833 182 T HA -0.054 4.296 4.350 -0.000 0.000 0.269 182 T C 1.684 176.377 174.700 -0.012 0.000 1.054 182 T CA 1.364 63.523 62.100 0.097 0.000 1.135 182 T CB -0.193 68.737 68.868 0.103 0.000 0.869 182 T HN 0.546 nan 8.240 nan 0.000 0.466 183 E N 0.921 121.104 120.200 -0.029 0.000 2.358 183 E HA 0.039 4.389 4.350 -0.000 0.000 0.195 183 E C 0.943 177.529 176.600 -0.023 0.000 1.010 183 E CA -0.091 56.286 56.400 -0.039 0.000 0.856 183 E CB 0.115 29.798 29.700 -0.029 0.000 0.795 183 E HN 0.207 nan 8.360 nan 0.000 0.504 184 S N 1.119 116.820 115.700 0.001 0.000 2.481 184 S HA -0.047 4.423 4.470 -0.000 0.000 0.282 184 S C 0.960 175.601 174.600 0.067 0.000 1.243 184 S CA -0.355 57.881 58.200 0.061 0.000 1.078 184 S CB 1.076 64.361 63.200 0.142 0.000 0.916 184 S HN 0.058 nan 8.310 nan 0.000 0.495 185 Q N 4.674 124.482 119.800 0.015 0.000 2.112 185 Q HA -0.148 4.192 4.340 -0.000 0.000 0.206 185 Q C 1.806 177.760 176.000 -0.078 0.000 0.987 185 Q CA 2.383 58.162 55.803 -0.040 0.000 0.858 185 Q CB -0.485 28.234 28.738 -0.032 0.000 0.905 185 Q HN 0.900 nan 8.270 nan 0.000 0.420 186 L N -0.946 120.245 121.223 -0.053 0.000 2.093 186 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 186 L C 1.584 178.267 176.870 -0.312 0.000 1.085 186 L CA 1.587 56.322 54.840 -0.176 0.000 0.755 186 L CB -0.192 41.767 42.059 -0.165 0.000 0.904 186 L HN 0.327 nan 8.230 nan 0.000 0.435 187 H N -0.412 118.579 119.070 -0.132 0.000 2.436 187 H HA 0.032 4.588 4.556 -0.000 0.000 0.294 187 H C 2.292 177.593 175.328 -0.046 0.000 1.048 187 H CA 1.189 57.173 56.048 -0.106 0.000 1.353 187 H CB 0.073 29.819 29.762 -0.027 0.000 1.414 187 H HN 0.263 nan 8.280 nan 0.000 0.536 188 R N 0.577 121.122 120.500 0.075 0.000 2.096 188 R HA -0.105 4.235 4.340 -0.000 0.000 0.235 188 R C 1.839 178.055 176.300 -0.141 0.000 1.127 188 R CA 1.434 57.555 56.100 0.035 0.000 0.968 188 R CB -0.023 30.214 30.300 -0.104 0.000 0.861 188 R HN 0.511 nan 8.270 nan 0.000 0.440 189 E N 0.612 120.611 120.200 -0.334 0.000 2.046 189 E HA -0.168 4.182 4.350 -0.000 0.000 0.190 189 E C 1.956 178.353 176.600 -0.338 0.000 0.982 189 E CA 0.696 56.842 56.400 -0.424 0.000 0.800 189 E CB -0.098 29.399 29.700 -0.339 0.000 0.756 189 E HN 0.079 nan 8.360 nan 0.000 0.449 190 L N 1.421 122.263 121.223 -0.635 0.000 1.990 190 L HA -0.238 4.102 4.340 -0.000 0.000 0.213 190 L C 2.277 178.999 176.870 -0.246 0.000 1.072 190 L CA 2.284 56.718 54.840 -0.675 0.000 0.755 190 L CB -0.658 41.024 42.059 -0.628 0.000 0.889 190 L HN 0.069 nan 8.230 nan 0.000 0.432 191 A N -1.013 121.725 122.820 -0.136 0.000 2.024 191 A HA -0.242 4.078 4.320 -0.000 0.000 0.220 191 A C 2.433 180.002 177.584 -0.025 0.000 1.164 191 A CA 1.983 53.974 52.037 -0.077 0.000 0.643 191 A CB -1.170 17.868 19.000 0.064 0.000 0.806 191 A HN 0.723 nan 8.150 nan 0.000 0.451 192 S N -1.267 114.461 115.700 0.046 0.000 2.507 192 S HA 0.151 4.620 4.470 -0.000 0.000 0.235 192 S C 1.450 176.102 174.600 0.086 0.000 0.988 192 S CA 1.159 59.435 58.200 0.127 0.000 0.944 192 S CB -0.322 63.063 63.200 0.310 0.000 0.762 192 S HN 0.730 nan 8.310 nan 0.000 0.526 193 G N 0.262 109.098 108.800 0.059 0.000 3.228 193 G HA2 0.437 4.397 3.960 -0.000 0.000 0.245 193 G HA3 0.437 4.397 3.960 -0.000 0.000 0.245 193 G C 0.098 174.959 174.900 -0.065 0.000 1.051 193 G CA -0.473 44.663 45.100 0.061 0.000 0.809 193 G HN 0.415 nan 8.290 nan 0.000 0.531 194 L N 1.056 122.149 121.223 -0.218 0.000 2.375 194 L HA 0.259 4.599 4.340 -0.000 0.000 0.271 194 L C 1.064 177.588 176.870 -0.578 0.000 1.107 194 L CA -0.477 54.053 54.840 -0.516 0.000 0.806 194 L CB 1.754 43.317 42.059 -0.827 0.000 1.146 194 L HN -0.053 nan 8.230 nan 0.000 0.447 195 S N 2.175 117.519 115.700 -0.594 0.000 2.851 195 S HA 0.179 4.649 4.470 -0.000 0.000 0.227 195 S C -0.421 174.161 174.600 -0.030 0.000 0.958 195 S CA 0.052 58.137 58.200 -0.191 0.000 0.990 195 S CB -0.781 62.452 63.200 0.054 0.000 0.790 195 S HN 0.445 nan 8.310 nan 0.000 0.509 196 F N -2.105 117.893 119.950 0.081 0.000 2.711 196 F HA 0.652 5.178 4.527 -0.000 0.000 0.313 196 F C -3.517 172.364 175.800 0.135 0.000 1.141 196 F CA -3.393 54.669 58.000 0.103 0.000 0.941 196 F CB -0.050 38.987 39.000 0.063 0.000 1.349 196 F HN -0.349 nan 8.300 nan 0.000 0.464 197 P HA 0.326 nan 4.420 nan 0.000 0.271 197 P C -1.097 176.413 177.300 0.350 0.000 1.216 197 P CA -0.200 63.169 63.100 0.449 0.000 0.776 197 P CB 1.173 33.185 31.700 0.519 0.000 0.881 198 V N 3.290 123.272 119.914 0.114 0.000 2.444 198 V HA 0.579 4.699 4.120 -0.000 0.000 0.294 198 V C 0.635 176.355 176.094 -0.623 0.000 1.022 198 V CA -0.560 61.578 62.300 -0.271 0.000 0.850 198 V CB 1.779 33.388 31.823 -0.357 0.000 0.992 198 V HN 0.690 nan 8.190 nan 0.000 0.426 199 G N 3.492 111.818 108.800 -0.790 0.000 2.320 199 G HA2 0.588 4.548 3.960 -0.000 0.000 0.300 199 G HA3 0.588 4.548 3.960 -0.000 0.000 0.300 199 G C -1.036 173.535 174.900 -0.547 0.000 1.126 199 G CA -0.193 44.366 45.100 -0.902 0.000 0.896 199 G HN 0.408 nan 8.290 nan 0.000 0.436 200 F N 1.946 121.762 119.950 -0.224 0.000 2.385 200 F HA 0.351 4.878 4.527 -0.000 0.000 0.360 200 F C 1.070 176.849 175.800 -0.035 0.000 1.122 200 F CA -0.549 57.390 58.000 -0.101 0.000 1.090 200 F CB 1.705 40.661 39.000 -0.073 0.000 1.150 200 F HN 0.215 nan 8.300 nan 0.000 0.472 201 K N 3.818 124.301 120.400 0.138 0.000 2.295 201 K HA 0.096 4.415 4.320 -0.000 0.000 0.270 201 K C 0.447 177.114 176.600 0.111 0.000 1.011 201 K CA -0.535 55.819 56.287 0.111 0.000 0.953 201 K CB 0.504 33.042 32.500 0.065 0.000 0.956 201 K HN 0.698 nan 8.250 nan 0.000 0.477 202 N N 0.412 119.172 118.700 0.099 0.000 2.297 202 N HA -0.018 4.722 4.740 -0.000 0.000 0.232 202 N C 0.269 175.812 175.510 0.055 0.000 1.311 202 N CA -0.369 52.726 53.050 0.076 0.000 0.897 202 N CB 0.289 38.821 38.487 0.076 0.000 1.137 202 N HN 0.528 nan 8.380 nan 0.000 0.449 203 G N -1.069 107.754 108.800 0.038 0.000 2.636 203 G HA2 0.115 4.075 3.960 -0.000 0.000 0.246 203 G HA3 0.115 4.075 3.960 -0.000 0.000 0.246 203 G C 1.288 176.206 174.900 0.030 0.000 1.216 203 G CA 0.044 45.160 45.100 0.026 0.000 0.854 203 G HN 0.725 nan 8.290 nan 0.000 0.572 204 T N -1.390 113.177 114.554 0.022 0.000 2.897 204 T HA -0.171 4.179 4.350 -0.000 0.000 0.271 204 T C 1.442 176.161 174.700 0.030 0.000 1.084 204 T CA 1.692 63.808 62.100 0.026 0.000 1.123 204 T CB -0.152 68.726 68.868 0.018 0.000 0.865 204 T HN 0.666 nan 8.240 nan 0.000 0.496 205 D N 1.106 121.521 120.400 0.025 0.000 2.363 205 D HA 0.150 4.790 4.640 -0.000 0.000 0.226 205 D C 1.674 177.992 176.300 0.031 0.000 1.020 205 D CA 0.609 54.624 54.000 0.025 0.000 0.892 205 D CB -0.559 40.252 40.800 0.018 0.000 0.900 205 D HN 0.608 nan 8.370 nan 0.000 0.531 206 G N 1.215 110.038 108.800 0.039 0.000 2.179 206 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.260 206 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.260 206 G C 0.543 175.468 174.900 0.042 0.000 0.977 206 G CA 0.654 45.782 45.100 0.047 0.000 0.641 206 G HN 0.701 nan 8.290 nan 0.000 0.533 207 T N -1.158 113.416 114.554 0.033 0.000 2.922 207 T HA 0.682 5.032 4.350 -0.000 0.000 0.285 207 T C 1.285 176.006 174.700 0.033 0.000 1.005 207 T CA -0.121 61.996 62.100 0.030 0.000 1.061 207 T CB 1.679 70.560 68.868 0.020 0.000 1.007 207 T HN 0.261 nan 8.240 nan 0.000 0.502 208 L N 1.382 122.625 121.223 0.034 0.000 2.515 208 L HA 0.291 4.631 4.340 -0.000 0.000 0.223 208 L C 2.137 179.023 176.870 0.026 0.000 1.079 208 L CA 0.444 55.309 54.840 0.042 0.000 0.857 208 L CB -1.260 40.828 42.059 0.048 0.000 1.050 208 L HN 0.526 nan 8.230 nan 0.000 0.476 209 N N 0.680 119.389 118.700 0.015 0.000 2.192 209 N HA -0.173 4.567 4.740 -0.000 0.000 0.188 209 N C 1.915 177.415 175.510 -0.018 0.000 1.013 209 N CA 1.656 54.707 53.050 0.002 0.000 0.863 209 N CB -0.604 37.884 38.487 0.001 0.000 0.990 209 N HN 0.415 nan 8.380 nan 0.000 0.430 210 V N -2.386 117.516 119.914 -0.020 0.000 2.591 210 V HA 0.172 4.292 4.120 -0.000 0.000 0.249 210 V C 2.063 178.105 176.094 -0.086 0.000 1.053 210 V CA 1.349 63.620 62.300 -0.048 0.000 1.068 210 V CB -1.012 30.791 31.823 -0.032 0.000 0.689 210 V HN 0.232 nan 8.190 nan 0.000 0.462 211 A N 0.444 123.239 122.820 -0.042 0.000 1.968 211 A HA 0.001 4.321 4.320 -0.000 0.000 0.217 211 A C 2.319 179.851 177.584 -0.086 0.000 1.169 211 A CA 1.907 53.917 52.037 -0.045 0.000 0.638 211 A CB -0.672 18.369 19.000 0.068 0.000 0.812 211 A HN 0.441 nan 8.150 nan 0.000 0.446 212 V N 0.690 120.581 119.914 -0.038 0.000 2.323 212 V HA -0.197 3.923 4.120 -0.000 0.000 0.244 212 V C 2.046 178.099 176.094 -0.068 0.000 1.041 212 V CA 2.089 64.377 62.300 -0.020 0.000 1.025 212 V CB -0.785 31.044 31.823 0.009 0.000 0.656 212 V HN 0.485 nan 8.190 nan 0.000 0.451 213 D N 0.733 121.079 120.400 -0.089 0.000 2.182 213 D HA -0.150 4.490 4.640 -0.000 0.000 0.201 213 D C 2.165 178.349 176.300 -0.193 0.000 0.986 213 D CA 1.661 55.598 54.000 -0.105 0.000 0.847 213 D CB -0.274 40.469 40.800 -0.095 0.000 0.942 213 D HN 0.468 nan 8.370 nan 0.000 0.467 214 A N 0.520 123.122 122.820 -0.364 0.000 1.854 214 A HA -0.153 4.167 4.320 -0.000 0.000 0.214 214 A C 2.575 179.768 177.584 -0.652 0.000 1.192 214 A CA 1.220 52.818 52.037 -0.732 0.000 0.611 214 A CB -1.038 17.098 19.000 -1.440 0.000 0.832 214 A HN 0.337 nan 8.150 nan 0.000 0.442 215 C N -0.500 118.531 119.300 -0.448 0.000 2.376 215 C HA -0.226 4.234 4.460 -0.000 0.000 0.275 215 C C 2.957 177.965 174.990 0.029 0.000 1.200 215 C CA 1.471 60.464 59.018 -0.042 0.000 1.756 215 C CB -1.548 26.237 27.740 0.074 0.000 2.050 215 C HN 0.659 nan 8.230 nan 0.000 0.460 216 Q N 0.283 120.092 119.800 0.015 0.000 2.096 216 Q HA -0.174 4.166 4.340 -0.000 0.000 0.204 216 Q C 2.544 178.654 176.000 0.182 0.000 0.982 216 Q CA 1.809 57.667 55.803 0.090 0.000 0.850 216 Q CB -0.423 28.354 28.738 0.064 0.000 0.901 216 Q HN 0.785 nan 8.270 nan 0.000 0.422 217 A N 1.445 124.311 122.820 0.077 0.000 1.858 217 A HA -0.125 4.194 4.320 -0.000 0.000 0.216 217 A C 2.334 180.085 177.584 0.277 0.000 1.190 217 A CA 1.725 53.837 52.037 0.127 0.000 0.617 217 A CB -0.848 18.143 19.000 -0.014 0.000 0.827 217 A HN 0.401 nan 8.150 nan 0.000 0.443 218 A N -0.528 122.388 122.820 0.161 0.000 2.125 218 A HA 0.240 4.559 4.320 -0.000 0.000 0.219 218 A C 2.216 179.934 177.584 0.224 0.000 1.156 218 A CA 1.665 53.838 52.037 0.227 0.000 0.671 218 A CB -0.716 18.450 19.000 0.277 0.000 0.794 218 A HN 1.066 nan 8.150 nan 0.000 0.459 219 A N -1.294 121.643 122.820 0.195 0.000 2.167 219 A HA 0.079 4.399 4.320 -0.000 0.000 0.214 219 A C 1.060 178.660 177.584 0.026 0.000 1.151 219 A CA 0.176 52.262 52.037 0.082 0.000 0.735 219 A CB -0.376 18.641 19.000 0.028 0.000 0.802 219 A HN 0.659 nan 8.150 nan 0.000 0.467 220 H N -0.730 118.370 119.070 0.051 0.000 2.508 220 H HA 0.333 4.889 4.556 -0.000 0.000 0.344 220 H C -0.143 175.101 175.328 -0.140 0.000 1.192 220 H CA -0.236 55.768 56.048 -0.074 0.000 1.290 220 H CB 1.317 30.983 29.762 -0.161 0.000 1.571 220 H HN 0.237 nan 8.280 nan 0.000 0.555 221 S N 0.670 116.337 115.700 -0.056 0.000 2.528 221 S HA 0.147 4.617 4.470 -0.000 0.000 0.277 221 S C -0.704 173.755 174.600 -0.235 0.000 1.297 221 S CA -0.209 57.949 58.200 -0.070 0.000 1.052 221 S CB -0.163 63.024 63.200 -0.023 0.000 0.917 221 S HN 0.514 nan 8.310 nan 0.000 0.492 222 H N 1.547 120.700 119.070 0.137 0.000 2.907 222 H HA 0.496 5.052 4.556 -0.000 0.000 0.361 222 H C -0.745 174.689 175.328 0.177 0.000 1.194 222 H CA -0.774 55.394 56.048 0.199 0.000 1.152 222 H CB 1.300 31.181 29.762 0.198 0.000 1.867 222 H HN 0.674 nan 8.280 nan 0.000 0.561 223 H N 1.429 120.633 119.070 0.223 0.000 2.539 223 H HA 0.282 4.838 4.556 -0.000 0.000 0.332 223 H C -1.115 174.315 175.328 0.171 0.000 1.031 223 H CA -0.616 55.491 56.048 0.098 0.000 1.206 223 H CB 1.425 31.208 29.762 0.035 0.000 1.446 223 H HN 0.424 nan 8.280 nan 0.000 0.496 224 F N 0.617 120.631 119.950 0.106 0.000 2.603 224 F HA 0.474 5.001 4.527 -0.000 0.000 0.317 224 F C -0.846 174.970 175.800 0.026 0.000 1.066 224 F CA -1.580 56.449 58.000 0.049 0.000 0.941 224 F CB 1.270 40.270 39.000 0.000 0.000 1.291 224 F HN 0.166 nan 8.300 nan 0.000 0.472 225 M N 3.205 122.948 119.600 0.238 0.000 2.383 225 M HA 0.360 4.840 4.480 -0.000 0.000 0.337 225 M C 0.189 176.618 176.300 0.214 0.000 1.422 225 M CA 0.020 55.395 55.300 0.124 0.000 1.333 225 M CB -0.639 32.035 32.600 0.122 0.000 1.488 225 M HN 0.994 nan 8.290 nan 0.000 0.454 226 G N 1.813 110.615 108.800 0.003 0.000 3.119 226 G HA2 0.697 4.657 3.960 -0.000 0.000 0.206 226 G HA3 0.697 4.657 3.960 -0.000 0.000 0.206 226 G C -1.181 173.733 174.900 0.024 0.000 1.313 226 G CA -0.499 44.665 45.100 0.108 0.000 1.010 226 G HN 0.454 nan 8.290 nan 0.000 0.578 227 V N 0.188 120.116 119.914 0.023 0.000 2.709 227 V HA 0.642 4.762 4.120 -0.000 0.000 0.308 227 V C 0.519 176.594 176.094 -0.033 0.000 1.062 227 V CA -0.093 62.207 62.300 0.000 0.000 0.901 227 V CB 1.863 33.696 31.823 0.017 0.000 1.003 227 V HN 1.218 nan 8.190 nan 0.000 0.425 228 T N 3.144 117.680 114.554 -0.030 0.000 2.754 228 T HA 0.306 4.656 4.350 -0.000 0.000 0.286 228 T C 1.081 175.750 174.700 -0.052 0.000 0.997 228 T CA -0.465 61.619 62.100 -0.028 0.000 0.982 228 T CB 0.588 69.462 68.868 0.011 0.000 1.027 228 T HN 0.603 nan 8.240 nan 0.000 0.529 229 K N -0.025 120.348 120.400 -0.045 0.000 2.211 229 K HA -0.127 4.193 4.320 -0.000 0.000 0.204 229 K C 1.571 178.069 176.600 -0.170 0.000 1.047 229 K CA 1.480 57.695 56.287 -0.119 0.000 0.935 229 K CB -0.463 31.982 32.500 -0.091 0.000 0.728 229 K HN 0.707 nan 8.250 nan 0.000 0.452 230 H N -1.328 117.701 119.070 -0.069 0.000 2.526 230 H HA 0.146 4.701 4.556 -0.000 0.000 0.274 230 H C 0.954 176.260 175.328 -0.038 0.000 0.999 230 H CA 0.670 56.690 56.048 -0.047 0.000 1.157 230 H CB 0.635 30.378 29.762 -0.033 0.000 1.407 230 H HN 0.416 nan 8.280 nan 0.000 0.568 231 G N 0.119 108.936 108.800 0.028 0.000 2.144 231 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 231 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 231 G C -0.170 174.752 174.900 0.036 0.000 0.988 231 G CA 0.232 45.345 45.100 0.022 0.000 0.659 231 G HN 0.334 nan 8.290 nan 0.000 0.522 232 V N 0.825 120.758 119.914 0.031 0.000 2.547 232 V HA 0.837 4.957 4.120 -0.000 0.000 0.299 232 V C 0.877 176.976 176.094 0.009 0.000 1.040 232 V CA 0.016 62.328 62.300 0.020 0.000 0.913 232 V CB 1.563 33.393 31.823 0.012 0.000 0.992 232 V HN 1.519 nan 8.190 nan 0.000 0.449 233 A N 5.040 127.866 122.820 0.011 0.000 2.511 233 A HA 0.705 5.024 4.320 -0.000 0.000 0.242 233 A C 0.274 177.850 177.584 -0.014 0.000 1.069 233 A CA 0.662 52.703 52.037 0.006 0.000 0.763 233 A CB -0.015 18.995 19.000 0.017 0.000 1.001 233 A HN 1.932 nan 8.150 nan 0.000 0.498 234 A N 2.095 124.894 122.820 -0.036 0.000 2.594 234 A HA 0.674 4.994 4.320 -0.000 0.000 0.291 234 A C -0.621 176.904 177.584 -0.098 0.000 1.105 234 A CA -0.664 51.338 52.037 -0.058 0.000 0.694 234 A CB 0.695 19.654 19.000 -0.068 0.000 1.291 234 A HN 0.763 nan 8.150 nan 0.000 0.410 235 I N 1.732 122.249 120.570 -0.089 0.000 2.379 235 I HA 0.250 4.420 4.170 -0.000 0.000 0.290 235 I C -0.109 175.882 176.117 -0.211 0.000 1.063 235 I CA 0.331 61.567 61.300 -0.107 0.000 1.351 235 I CB 1.170 39.165 38.000 -0.008 0.000 1.410 235 I HN 0.511 nan 8.210 nan 0.000 0.505 236 T N 4.685 118.991 114.554 -0.412 0.000 2.770 236 T HA 0.250 4.599 4.350 -0.000 0.000 0.297 236 T C 0.149 174.529 174.700 -0.533 0.000 0.997 236 T CA -0.444 61.320 62.100 -0.560 0.000 0.949 236 T CB 0.768 69.030 68.868 -1.010 0.000 0.941 236 T HN 0.465 nan 8.240 nan 0.000 0.457 237 T N 3.824 118.125 114.554 -0.421 0.000 2.845 237 T HA 0.549 4.899 4.350 -0.000 0.000 0.288 237 T C 0.747 175.304 174.700 -0.239 0.000 0.980 237 T CA -0.647 61.165 62.100 -0.480 0.000 1.071 237 T CB 0.893 69.443 68.868 -0.530 0.000 0.941 237 T HN 0.733 nan 8.240 nan 0.000 0.487 238 T N -0.007 114.471 114.554 -0.127 0.000 2.950 238 T HA 0.502 4.852 4.350 -0.000 0.000 0.288 238 T C 0.949 175.640 174.700 -0.014 0.000 1.035 238 T CA -0.989 61.106 62.100 -0.007 0.000 1.028 238 T CB 2.041 70.992 68.868 0.138 0.000 1.109 238 T HN 0.470 nan 8.240 nan 0.000 0.514 239 K N 0.234 120.632 120.400 -0.003 0.000 2.262 239 K HA 0.393 4.713 4.320 -0.000 0.000 0.200 239 K C 0.815 177.411 176.600 -0.006 0.000 1.049 239 K CA 0.716 56.994 56.287 -0.015 0.000 0.979 239 K CB -0.444 32.042 32.500 -0.023 0.000 0.773 239 K HN 1.188 nan 8.250 nan 0.000 0.474 240 G N 1.059 109.876 108.800 0.029 0.000 2.784 240 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.686 240 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.686 240 G C -1.527 173.373 174.900 -0.001 0.000 1.156 240 G CA -0.719 44.404 45.100 0.039 0.000 0.757 240 G HN 0.252 nan 8.290 nan 0.000 0.642 241 N N 0.946 119.658 118.700 0.020 0.000 2.479 241 N HA 0.346 5.086 4.740 -0.000 0.000 0.261 241 N C 1.237 176.728 175.510 -0.032 0.000 0.979 241 N CA -0.269 52.771 53.050 -0.016 0.000 0.930 241 N CB 1.397 39.895 38.487 0.019 0.000 1.172 241 N HN 0.729 nan 8.380 nan 0.000 0.499 242 E N 2.712 122.807 120.200 -0.175 0.000 2.479 242 E HA -0.053 4.297 4.350 -0.000 0.000 0.193 242 E C -0.399 176.160 176.600 -0.069 0.000 1.049 242 E CA 0.648 56.949 56.400 -0.164 0.000 0.870 242 E CB -0.305 29.261 29.700 -0.224 0.000 0.944 242 E HN 0.656 nan 8.360 nan 0.000 0.492 243 H N -0.013 119.137 119.070 0.133 0.000 2.524 243 H HA 0.314 4.869 4.556 -0.000 0.000 0.297 243 H C -0.538 174.959 175.328 0.282 0.000 1.115 243 H CA -0.832 55.332 56.048 0.194 0.000 1.027 243 H CB 0.111 29.978 29.762 0.175 0.000 1.591 243 H HN 0.068 nan 8.280 nan 0.000 0.543 244 C N 2.034 121.533 119.300 0.332 0.000 2.388 244 C HA 0.423 4.883 4.460 -0.000 0.000 0.362 244 C C -0.013 175.218 174.990 0.402 0.000 1.266 244 C CA -0.643 58.557 59.018 0.304 0.000 2.028 244 C CB -1.235 26.697 27.740 0.320 0.000 2.440 244 C HN 0.559 nan 8.230 nan 0.000 0.547 245 F N 0.801 120.908 119.950 0.261 0.000 2.650 245 F HA 0.829 5.356 4.527 -0.000 0.000 0.320 245 F C -0.833 175.117 175.800 0.251 0.000 1.091 245 F CA -1.429 56.705 58.000 0.223 0.000 0.962 245 F CB 0.362 39.468 39.000 0.177 0.000 1.363 245 F HN 0.194 nan 8.300 nan 0.000 0.482 246 V N 2.704 122.846 119.914 0.379 0.000 2.439 246 V HA 0.404 4.524 4.120 -0.000 0.000 0.282 246 V C -0.044 176.235 176.094 0.309 0.000 1.039 246 V CA -0.553 61.906 62.300 0.264 0.000 0.913 246 V CB 1.338 33.283 31.823 0.203 0.000 0.983 246 V HN 0.616 nan 8.190 nan 0.000 0.460 247 I N 5.763 126.471 120.570 0.230 0.000 2.378 247 I HA 0.401 4.570 4.170 -0.000 0.000 0.291 247 I C -0.555 175.671 176.117 0.181 0.000 0.992 247 I CA -0.438 61.002 61.300 0.232 0.000 1.154 247 I CB 1.647 39.773 38.000 0.211 0.000 1.315 247 I HN 0.351 nan 8.210 nan 0.000 0.448 248 L N 7.302 128.634 121.223 0.180 0.000 2.257 248 L HA 0.408 4.748 4.340 -0.000 0.000 0.290 248 L C 0.380 177.355 176.870 0.174 0.000 1.044 248 L CA -0.423 54.515 54.840 0.163 0.000 0.810 248 L CB 0.564 42.722 42.059 0.164 0.000 1.193 248 L HN 0.671 nan 8.230 nan 0.000 0.425 249 R N 1.502 122.096 120.500 0.157 0.000 2.616 249 R HA 0.446 4.786 4.340 -0.000 0.000 0.427 249 R C 0.477 176.870 176.300 0.155 0.000 1.030 249 R CA -0.112 56.088 56.100 0.167 0.000 1.133 249 R CB -0.039 30.353 30.300 0.154 0.000 1.444 249 R HN 0.604 nan 8.270 nan 0.000 0.578 250 G N -0.135 108.754 108.800 0.149 0.000 2.591 250 G HA2 0.127 4.087 3.960 -0.000 0.000 0.278 250 G HA3 0.127 4.087 3.960 -0.000 0.000 0.278 250 G C 0.409 175.369 174.900 0.099 0.000 1.293 250 G CA 0.299 45.476 45.100 0.129 0.000 0.930 250 G HN 1.251 nan 8.290 nan 0.000 0.562 251 G N -2.239 106.613 108.800 0.087 0.000 2.291 251 G HA2 0.388 4.348 3.960 -0.000 0.000 0.249 251 G HA3 0.388 4.348 3.960 -0.000 0.000 0.249 251 G C 0.594 175.527 174.900 0.055 0.000 1.340 251 G CA 0.459 45.600 45.100 0.068 0.000 1.017 251 G HN 1.184 nan 8.290 nan 0.000 0.470 252 K N 0.134 120.560 120.400 0.043 0.000 2.074 252 K HA -0.085 4.235 4.320 -0.000 0.000 0.209 252 K C 3.009 179.628 176.600 0.032 0.000 1.048 252 K CA 3.115 59.423 56.287 0.035 0.000 0.926 252 K CB -0.420 32.097 32.500 0.027 0.000 0.713 252 K HN 0.673 nan 8.250 nan 0.000 0.444 253 K N 0.520 120.939 120.400 0.032 0.000 2.057 253 K HA 0.025 4.345 4.320 -0.000 0.000 0.207 253 K C 0.924 177.541 176.600 0.028 0.000 1.049 253 K CA 1.716 58.019 56.287 0.026 0.000 0.931 253 K CB -0.716 31.799 32.500 0.025 0.000 0.714 253 K HN 0.558 nan 8.250 nan 0.000 0.440 254 G N -1.815 107.009 108.800 0.039 0.000 2.321 254 G HA2 0.379 4.339 3.960 -0.000 0.000 0.298 254 G HA3 0.379 4.339 3.960 -0.000 0.000 0.298 254 G C -0.162 174.780 174.900 0.071 0.000 1.385 254 G CA -0.087 45.040 45.100 0.045 0.000 0.856 254 G HN 0.824 nan 8.290 nan 0.000 0.584 255 T N -1.282 113.331 114.554 0.100 0.000 2.855 255 T HA 0.365 4.715 4.350 -0.000 0.000 0.322 255 T C 0.682 175.441 174.700 0.098 0.000 1.088 255 T CA 0.762 62.967 62.100 0.176 0.000 1.104 255 T CB 0.930 70.009 68.868 0.353 0.000 0.996 255 T HN 1.706 nan 8.240 nan 0.000 0.549 256 N N -0.256 118.542 118.700 0.164 0.000 2.545 256 N HA 0.042 4.782 4.740 -0.000 0.000 0.283 256 N C -0.291 175.278 175.510 0.099 0.000 1.596 256 N CA -0.796 52.292 53.050 0.063 0.000 0.862 256 N CB -0.695 37.834 38.487 0.071 0.000 1.422 256 N HN 0.870 nan 8.380 nan 0.000 0.489 257 Y N -0.839 119.486 120.300 0.042 0.000 2.524 257 Y HA 0.448 4.998 4.550 -0.000 0.000 0.266 257 Y C -0.465 175.446 175.900 0.018 0.000 1.180 257 Y CA -1.290 56.836 58.100 0.043 0.000 1.244 257 Y CB -0.154 38.325 38.460 0.031 0.000 1.125 257 Y HN 0.027 nan 8.280 nan 0.000 0.524 258 D N 0.060 120.218 120.400 -0.404 0.000 2.384 258 D HA 0.396 5.036 4.640 -0.000 0.000 0.250 258 D C 0.844 177.066 176.300 -0.130 0.000 1.029 258 D CA -0.211 53.596 54.000 -0.321 0.000 0.990 258 D CB 2.040 42.578 40.800 -0.436 0.000 1.175 258 D HN 0.131 nan 8.370 nan 0.000 0.532 259 A N 0.435 123.203 122.820 -0.086 0.000 1.969 259 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 259 A C 2.085 179.646 177.584 -0.038 0.000 1.169 259 A CA 1.179 53.193 52.037 -0.040 0.000 0.635 259 A CB -0.528 18.455 19.000 -0.028 0.000 0.810 259 A HN 0.614 nan 8.150 nan 0.000 0.445 260 K N -0.255 120.111 120.400 -0.056 0.000 2.057 260 K HA -0.067 4.253 4.320 -0.000 0.000 0.206 260 K C 2.166 178.745 176.600 -0.035 0.000 1.050 260 K CA 1.493 57.755 56.287 -0.043 0.000 0.935 260 K CB -0.091 32.380 32.500 -0.050 0.000 0.715 260 K HN 0.458 nan 8.250 nan 0.000 0.439 261 S N 0.174 115.842 115.700 -0.053 0.000 2.436 261 S HA -0.049 4.421 4.470 -0.000 0.000 0.228 261 S C 1.855 176.455 174.600 0.000 0.000 1.014 261 S CA 0.556 58.738 58.200 -0.031 0.000 0.950 261 S CB 0.165 63.333 63.200 -0.053 0.000 0.784 261 S HN 0.039 nan 8.310 nan 0.000 0.504 262 V N 1.914 121.829 119.914 0.000 0.000 2.379 262 V HA -0.103 4.017 4.120 -0.000 0.000 0.245 262 V C 2.629 178.736 176.094 0.022 0.000 1.044 262 V CA 1.622 63.937 62.300 0.025 0.000 1.036 262 V CB -1.044 30.797 31.823 0.030 0.000 0.664 262 V HN 0.520 nan 8.190 nan 0.000 0.453 263 A N -0.645 122.181 122.820 0.010 0.000 1.930 263 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 263 A C 2.176 179.768 177.584 0.014 0.000 1.175 263 A CA 1.750 53.794 52.037 0.012 0.000 0.627 263 A CB -0.466 18.537 19.000 0.004 0.000 0.815 263 A HN 0.584 nan 8.150 nan 0.000 0.443 264 E N -0.306 119.900 120.200 0.010 0.000 2.070 264 E HA -0.211 4.139 4.350 -0.000 0.000 0.197 264 E C 2.354 178.969 176.600 0.024 0.000 1.004 264 E CA 1.141 57.549 56.400 0.014 0.000 0.805 264 E CB -0.285 29.421 29.700 0.009 0.000 0.744 264 E HN 0.617 nan 8.360 nan 0.000 0.451 265 A N 1.446 124.285 122.820 0.032 0.000 1.883 265 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 265 A C 1.957 179.568 177.584 0.045 0.000 1.186 265 A CA 1.844 53.908 52.037 0.045 0.000 0.624 265 A CB -0.409 18.627 19.000 0.060 0.000 0.822 265 A HN 0.093 nan 8.150 nan 0.000 0.444 266 K N -0.317 120.108 120.400 0.040 0.000 2.152 266 K HA -0.060 4.260 4.320 -0.000 0.000 0.206 266 K C 2.132 178.751 176.600 0.033 0.000 1.048 266 K CA 1.094 57.404 56.287 0.039 0.000 0.933 266 K CB -0.304 32.215 32.500 0.033 0.000 0.721 266 K HN 0.467 nan 8.250 nan 0.000 0.447 267 A N 1.146 123.982 122.820 0.027 0.000 2.014 267 A HA -0.159 4.160 4.320 -0.000 0.000 0.218 267 A C 1.776 179.374 177.584 0.024 0.000 1.163 267 A CA 1.040 53.091 52.037 0.023 0.000 0.652 267 A CB -0.199 18.812 19.000 0.017 0.000 0.808 267 A HN 0.297 nan 8.150 nan 0.000 0.449 268 Q N -0.570 119.247 119.800 0.028 0.000 2.451 268 Q HA 0.222 4.562 4.340 -0.000 0.000 0.206 268 Q C -0.311 175.710 176.000 0.035 0.000 0.947 268 Q CA -0.012 55.809 55.803 0.029 0.000 0.937 268 Q CB -0.023 28.733 28.738 0.029 0.000 1.025 268 Q HN 0.552 nan 8.270 nan 0.000 0.511 269 L N 3.218 124.466 121.223 0.041 0.000 2.290 269 L HA 0.302 4.642 4.340 -0.000 0.000 0.284 269 L C -1.846 175.050 176.870 0.043 0.000 1.078 269 L CA -1.770 53.099 54.840 0.049 0.000 0.815 269 L CB 0.303 42.397 42.059 0.059 0.000 1.162 269 L HN 0.031 nan 8.230 nan 0.000 0.435 270 P HA 0.326 nan 4.420 nan 0.000 0.281 270 P C -0.846 176.478 177.300 0.040 0.000 1.281 270 P CA -0.688 62.435 63.100 0.039 0.000 0.811 270 P CB 0.903 32.626 31.700 0.039 0.000 1.154 271 A N -0.526 122.314 122.820 0.034 0.000 2.531 271 A HA 0.402 4.722 4.320 -0.000 0.000 0.236 271 A C 1.367 178.973 177.584 0.037 0.000 1.062 271 A CA 0.940 52.996 52.037 0.032 0.000 0.760 271 A CB -1.488 17.528 19.000 0.025 0.000 0.995 271 A HN 0.997 nan 8.150 nan 0.000 0.501 272 G N 0.941 109.765 108.800 0.040 0.000 2.213 272 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.236 272 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.236 272 G C 0.700 175.641 174.900 0.068 0.000 0.991 272 G CA 0.806 45.934 45.100 0.046 0.000 0.629 272 G HN 2.277 nan 8.290 nan 0.000 0.517 273 S N 0.845 116.588 115.700 0.072 0.000 2.563 273 S HA 0.487 4.957 4.470 -0.000 0.000 0.284 273 S C 0.482 175.146 174.600 0.106 0.000 1.331 273 S CA 0.264 58.521 58.200 0.096 0.000 1.047 273 S CB 1.202 64.453 63.200 0.085 0.000 0.859 273 S HN 0.448 nan 8.310 nan 0.000 0.514 274 N N 0.735 119.522 118.700 0.144 0.000 2.491 274 N HA 0.461 5.201 4.740 -0.000 0.000 0.279 274 N C 0.495 176.066 175.510 0.102 0.000 1.236 274 N CA -0.142 52.987 53.050 0.132 0.000 0.982 274 N CB 0.437 39.043 38.487 0.198 0.000 1.194 274 N HN 0.908 nan 8.380 nan 0.000 0.582 275 G N 0.073 108.895 108.800 0.036 0.000 2.491 275 G HA2 0.298 4.258 3.960 -0.000 0.000 0.238 275 G HA3 0.298 4.258 3.960 -0.000 0.000 0.238 275 G C 0.226 175.149 174.900 0.038 0.000 1.277 275 G CA -0.325 44.780 45.100 0.008 0.000 0.851 275 G HN 0.377 nan 8.290 nan 0.000 0.573 276 L N 1.249 122.516 121.223 0.073 0.000 2.456 276 L HA 0.269 4.609 4.340 -0.000 0.000 0.272 276 L C 0.737 177.663 176.870 0.094 0.000 1.189 276 L CA -0.002 54.914 54.840 0.127 0.000 0.846 276 L CB 0.748 42.878 42.059 0.118 0.000 1.111 276 L HN 0.489 nan 8.230 nan 0.000 0.475 277 M N 3.920 123.638 119.600 0.196 0.000 2.508 277 M HA 0.562 5.042 4.480 -0.000 0.000 0.327 277 M C -1.156 175.249 176.300 0.174 0.000 1.160 277 M CA -0.369 55.028 55.300 0.160 0.000 0.980 277 M CB 1.655 34.432 32.600 0.294 0.000 1.693 277 M HN 0.451 nan 8.290 nan 0.000 0.452 278 I N 3.344 123.998 120.570 0.140 0.000 2.411 278 I HA 0.244 4.414 4.170 -0.000 0.000 0.284 278 I C -0.944 175.276 176.117 0.171 0.000 1.012 278 I CA -0.773 60.644 61.300 0.196 0.000 1.119 278 I CB 1.526 39.688 38.000 0.269 0.000 1.261 278 I HN 0.602 nan 8.210 nan 0.000 0.448 279 D N 5.347 125.855 120.400 0.180 0.000 2.317 279 D HA 0.070 4.710 4.640 -0.000 0.000 0.252 279 D C 0.509 176.960 176.300 0.251 0.000 1.174 279 D CA 0.203 54.300 54.000 0.162 0.000 0.866 279 D CB 0.776 41.690 40.800 0.190 0.000 1.127 279 D HN 0.268 nan 8.370 nan 0.000 0.467 280 Y N 1.606 121.905 120.300 -0.002 0.000 2.395 280 Y HA 0.031 4.581 4.550 -0.000 0.000 0.293 280 Y C 1.761 177.605 175.900 -0.093 0.000 1.123 280 Y CA 0.104 58.152 58.100 -0.086 0.000 1.227 280 Y CB -0.504 37.906 38.460 -0.083 0.000 1.012 280 Y HN 0.261 nan 8.280 nan 0.000 0.552 281 S N -2.197 113.561 115.700 0.097 0.000 2.647 281 S HA 0.436 4.906 4.470 -0.000 0.000 0.284 281 S C -0.292 174.291 174.600 -0.029 0.000 1.134 281 S CA 0.249 58.414 58.200 -0.059 0.000 1.027 281 S CB 0.323 63.387 63.200 -0.227 0.000 1.180 281 S HN 0.535 nan 8.310 nan 0.000 0.521 282 H N -0.915 118.183 119.070 0.046 0.000 1.452 282 H HA -0.214 4.342 4.556 -0.000 0.000 0.090 282 H C 1.360 176.718 175.328 0.050 0.000 0.789 282 H CA 1.197 57.272 56.048 0.045 0.000 1.901 282 H CB -1.583 28.206 29.762 0.044 0.000 2.257 282 H HN 0.717 nan 8.280 nan 0.000 0.961 283 G N -0.350 108.567 108.800 0.195 0.000 2.498 283 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.219 283 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.219 283 G C 1.210 176.177 174.900 0.110 0.000 1.119 283 G CA 1.233 46.410 45.100 0.128 0.000 0.766 283 G HN 0.476 nan 8.290 nan 0.000 0.552 284 N N 0.072 118.837 118.700 0.107 0.000 2.392 284 N HA 0.040 4.780 4.740 -0.000 0.000 0.177 284 N C 1.867 177.347 175.510 -0.050 0.000 1.066 284 N CA 0.257 53.352 53.050 0.075 0.000 0.895 284 N CB 0.301 38.830 38.487 0.070 0.000 0.988 284 N HN 0.084 nan 8.380 nan 0.000 0.457 285 S N 0.460 116.143 115.700 -0.028 0.000 2.593 285 S HA 0.050 4.520 4.470 -0.000 0.000 0.217 285 S C 0.168 174.755 174.600 -0.022 0.000 0.966 285 S CA -0.292 57.877 58.200 -0.052 0.000 0.914 285 S CB -0.505 62.677 63.200 -0.029 0.000 0.776 285 S HN 0.389 nan 8.310 nan 0.000 0.523 286 N N 2.063 120.772 118.700 0.014 0.000 2.696 286 N HA -0.242 4.498 4.740 -0.000 0.000 0.271 286 N C 0.178 175.698 175.510 0.016 0.000 0.997 286 N CA 0.690 53.756 53.050 0.027 0.000 0.801 286 N CB -0.664 37.841 38.487 0.029 0.000 0.913 286 N HN 0.354 nan 8.380 nan 0.000 0.557 287 K N -2.906 117.509 120.400 0.025 0.000 3.587 287 K HA -0.251 4.069 4.320 -0.000 0.000 0.294 287 K C -0.656 175.959 176.600 0.025 0.000 1.279 287 K CA 1.477 57.781 56.287 0.028 0.000 1.004 287 K CB -0.898 31.617 32.500 0.024 0.000 1.276 287 K HN 0.537 nan 8.250 nan 0.000 0.459 288 D N -0.185 120.214 120.400 -0.002 0.000 2.696 288 D HA 0.257 4.896 4.640 -0.000 0.000 0.251 288 D C 0.639 176.901 176.300 -0.063 0.000 1.188 288 D CA -0.798 53.173 54.000 -0.048 0.000 0.876 288 D CB 0.833 41.561 40.800 -0.120 0.000 1.334 288 D HN 0.006 nan 8.370 nan 0.000 0.540 289 F N 2.898 122.821 119.950 -0.046 0.000 2.502 289 F HA 0.166 4.693 4.527 -0.000 0.000 0.298 289 F C 1.615 177.385 175.800 -0.050 0.000 1.111 289 F CA 0.364 58.331 58.000 -0.055 0.000 1.445 289 F CB -0.173 38.797 39.000 -0.051 0.000 1.081 289 F HN 0.175 nan 8.300 nan 0.000 0.558 290 R N 0.851 120.933 120.500 -0.696 0.000 2.189 290 R HA -0.042 4.298 4.340 -0.000 0.000 0.223 290 R C 1.543 177.703 176.300 -0.234 0.000 1.092 290 R CA 0.997 56.784 56.100 -0.521 0.000 0.989 290 R CB -0.548 29.425 30.300 -0.545 0.000 0.876 290 R HN 0.352 nan 8.270 nan 0.000 0.457 291 N N 0.959 119.544 118.700 -0.191 0.000 2.573 291 N HA -0.134 4.606 4.740 -0.000 0.000 0.187 291 N C 1.207 176.615 175.510 -0.170 0.000 1.107 291 N CA 0.741 53.696 53.050 -0.158 0.000 0.918 291 N CB 0.121 38.522 38.487 -0.144 0.000 0.966 291 N HN 0.450 nan 8.380 nan 0.000 0.448 292 Q N 0.650 120.393 119.800 -0.095 0.000 1.975 292 Q HA -0.123 4.217 4.340 -0.000 0.000 0.205 292 Q C -0.626 175.271 176.000 -0.171 0.000 0.990 292 Q CA 1.423 57.189 55.803 -0.061 0.000 0.845 292 Q CB -1.196 27.598 28.738 0.095 0.000 0.913 292 Q HN 0.280 nan 8.270 nan 0.000 0.420 293 P HA -0.207 nan 4.420 nan 0.000 0.217 293 P C 0.866 178.049 177.300 -0.194 0.000 1.151 293 P CA 1.542 64.568 63.100 -0.124 0.000 0.849 293 P CB -0.008 31.647 31.700 -0.075 0.000 0.787 294 K N -0.778 119.505 120.400 -0.195 0.000 2.057 294 K HA -0.084 4.236 4.320 -0.000 0.000 0.206 294 K C 1.906 178.356 176.600 -0.250 0.000 1.050 294 K CA 1.080 57.262 56.287 -0.175 0.000 0.935 294 K CB -0.740 31.679 32.500 -0.135 0.000 0.715 294 K HN -0.083 nan 8.250 nan 0.000 0.439 295 V N 1.731 121.360 119.914 -0.476 0.000 2.287 295 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 295 V C 2.035 177.695 176.094 -0.722 0.000 1.053 295 V CA 2.072 63.915 62.300 -0.762 0.000 1.027 295 V CB -0.729 30.487 31.823 -1.010 0.000 0.646 295 V HN 0.431 nan 8.190 nan 0.000 0.447 296 N N 0.696 118.866 118.700 -0.884 0.000 2.060 296 N HA -0.218 4.522 4.740 -0.000 0.000 0.195 296 N C 1.484 176.857 175.510 -0.228 0.000 1.028 296 N CA 2.168 54.845 53.050 -0.621 0.000 0.861 296 N CB -0.317 38.022 38.487 -0.247 0.000 1.029 296 N HN 0.503 nan 8.380 nan 0.000 0.428 297 D N -0.629 119.673 120.400 -0.163 0.000 2.117 297 D HA -0.075 4.565 4.640 -0.000 0.000 0.198 297 D C 2.057 178.337 176.300 -0.033 0.000 0.982 297 D CA 0.689 54.647 54.000 -0.071 0.000 0.828 297 D CB -0.468 40.299 40.800 -0.055 0.000 0.967 297 D HN 0.120 nan 8.370 nan 0.000 0.464 298 V N 0.906 120.814 119.914 -0.011 0.000 2.407 298 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 298 V C 2.573 178.702 176.094 0.058 0.000 1.055 298 V CA 0.981 63.316 62.300 0.057 0.000 1.049 298 V CB -0.277 31.655 31.823 0.181 0.000 0.662 298 V HN 0.047 nan 8.190 nan 0.000 0.455 299 V N -1.308 118.631 119.914 0.042 0.000 2.239 299 V HA -0.259 3.861 4.120 -0.000 0.000 0.242 299 V C 2.528 178.658 176.094 0.060 0.000 1.038 299 V CA 2.060 64.408 62.300 0.079 0.000 1.002 299 V CB -0.877 31.028 31.823 0.138 0.000 0.641 299 V HN 0.608 nan 8.190 nan 0.000 0.449 300 C N 0.039 119.366 119.300 0.044 0.000 2.385 300 C HA -0.279 4.181 4.460 -0.000 0.000 0.275 300 C C 2.794 177.796 174.990 0.020 0.000 1.199 300 C CA 1.866 60.903 59.018 0.032 0.000 1.782 300 C CB -1.095 26.655 27.740 0.016 0.000 2.068 300 C HN 0.705 nan 8.230 nan 0.000 0.471 301 E N -0.078 120.130 120.200 0.014 0.000 2.110 301 E HA -0.254 4.096 4.350 -0.000 0.000 0.193 301 E C 2.161 178.769 176.600 0.014 0.000 0.988 301 E CA 1.258 57.664 56.400 0.010 0.000 0.804 301 E CB -0.142 29.561 29.700 0.005 0.000 0.745 301 E HN 0.703 nan 8.360 nan 0.000 0.458 302 Q N -0.013 119.800 119.800 0.022 0.000 2.123 302 Q HA -0.090 4.250 4.340 -0.000 0.000 0.199 302 Q C 2.253 178.267 176.000 0.022 0.000 0.966 302 Q CA 1.137 56.953 55.803 0.022 0.000 0.845 302 Q CB 0.084 28.841 28.738 0.032 0.000 0.907 302 Q HN 0.374 nan 8.270 nan 0.000 0.439 303 I N 0.445 121.031 120.570 0.027 0.000 2.133 303 I HA -0.250 3.920 4.170 -0.000 0.000 0.238 303 I C 2.439 178.565 176.117 0.014 0.000 1.074 303 I CA 0.820 62.133 61.300 0.023 0.000 1.342 303 I CB -0.554 37.463 38.000 0.029 0.000 1.053 303 I HN 0.152 nan 8.210 nan 0.000 0.404 304 A N 0.865 123.693 122.820 0.012 0.000 1.985 304 A HA -0.269 4.050 4.320 -0.000 0.000 0.223 304 A C 1.742 179.329 177.584 0.005 0.000 1.189 304 A CA 2.285 54.326 52.037 0.007 0.000 0.658 304 A CB -0.765 18.238 19.000 0.005 0.000 0.820 304 A HN 0.517 nan 8.150 nan 0.000 0.464 305 N N -1.037 117.667 118.700 0.007 0.000 2.295 305 N HA 0.268 5.008 4.740 -0.000 0.000 0.221 305 N C 0.887 176.401 175.510 0.006 0.000 1.129 305 N CA 0.930 53.983 53.050 0.005 0.000 0.836 305 N CB 0.447 38.937 38.487 0.004 0.000 1.040 305 N HN 0.721 nan 8.380 nan 0.000 0.494 306 G N 1.210 110.014 108.800 0.007 0.000 2.132 306 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.234 306 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.234 306 G C -0.045 174.860 174.900 0.009 0.000 0.989 306 G CA -0.084 45.020 45.100 0.007 0.000 0.676 306 G HN 0.366 nan 8.290 nan 0.000 0.522 307 E N 0.859 121.066 120.200 0.012 0.000 2.104 307 E HA 0.396 4.746 4.350 -0.000 0.000 0.278 307 E C 1.261 177.870 176.600 0.015 0.000 1.127 307 E CA -0.345 56.064 56.400 0.016 0.000 0.897 307 E CB 0.041 29.753 29.700 0.021 0.000 1.043 307 E HN 0.242 nan 8.360 nan 0.000 0.410 308 N N 3.580 122.287 118.700 0.013 0.000 2.353 308 N HA 0.020 4.760 4.740 -0.000 0.000 0.185 308 N C 0.706 176.222 175.510 0.010 0.000 1.098 308 N CA 0.696 53.752 53.050 0.009 0.000 0.872 308 N CB 0.520 39.011 38.487 0.007 0.000 0.970 308 N HN 0.499 nan 8.380 nan 0.000 0.467 309 A N 0.518 123.349 122.820 0.018 0.000 2.167 309 A HA 0.137 4.457 4.320 -0.000 0.000 0.214 309 A C 0.976 178.576 177.584 0.027 0.000 1.151 309 A CA 0.228 52.280 52.037 0.025 0.000 0.735 309 A CB -0.134 18.886 19.000 0.034 0.000 0.802 309 A HN 0.127 nan 8.150 nan 0.000 0.467 310 I N 1.168 121.752 120.570 0.025 0.000 2.291 310 I HA 0.118 4.288 4.170 -0.000 0.000 0.290 310 I C 1.266 177.382 176.117 -0.000 0.000 1.050 310 I CA 0.052 61.370 61.300 0.029 0.000 1.245 310 I CB 1.497 39.528 38.000 0.052 0.000 1.405 310 I HN 0.271 nan 8.210 nan 0.000 0.478 311 T N 0.694 115.228 114.554 -0.034 0.000 3.023 311 T HA 0.361 4.710 4.350 -0.000 0.000 0.253 311 T C 0.588 175.218 174.700 -0.118 0.000 1.038 311 T CA -0.192 61.861 62.100 -0.079 0.000 0.962 311 T CB 0.491 69.290 68.868 -0.114 0.000 1.018 311 T HN 0.583 nan 8.240 nan 0.000 0.521 312 G N 0.836 109.575 108.800 -0.102 0.000 2.690 312 G HA2 0.612 4.572 3.960 -0.000 0.000 0.293 312 G HA3 0.612 4.572 3.960 -0.000 0.000 0.293 312 G C -1.412 173.441 174.900 -0.077 0.000 1.399 312 G CA -0.358 44.663 45.100 -0.132 0.000 0.890 312 G HN 0.856 nan 8.290 nan 0.000 0.485 313 V N -1.409 118.420 119.914 -0.142 0.000 3.007 313 V HA 0.907 5.027 4.120 -0.000 0.000 0.311 313 V C -0.496 175.427 176.094 -0.285 0.000 1.120 313 V CA -1.142 61.022 62.300 -0.228 0.000 0.980 313 V CB 1.929 33.490 31.823 -0.436 0.000 1.033 313 V HN 0.995 nan 8.190 nan 0.000 0.429 314 M N 3.724 123.147 119.600 -0.294 0.000 2.535 314 M HA 0.783 5.263 4.480 -0.000 0.000 0.314 314 M C -1.918 174.201 176.300 -0.303 0.000 1.153 314 M CA -0.726 54.440 55.300 -0.223 0.000 0.924 314 M CB 2.024 34.596 32.600 -0.045 0.000 1.710 314 M HN 0.819 nan 8.290 nan 0.000 0.451 315 I N 2.715 123.158 120.570 -0.211 0.000 2.644 315 I HA 0.282 4.452 4.170 -0.000 0.000 0.291 315 I C -1.084 174.987 176.117 -0.076 0.000 1.180 315 I CA -0.585 60.622 61.300 -0.155 0.000 1.040 315 I CB 2.535 40.428 38.000 -0.179 0.000 1.255 315 I HN 0.676 nan 8.210 nan 0.000 0.422 316 E N 4.113 124.275 120.200 -0.063 0.000 2.174 316 E HA 0.511 4.861 4.350 -0.000 0.000 0.282 316 E C -0.771 175.802 176.600 -0.045 0.000 0.992 316 E CA -0.351 55.999 56.400 -0.083 0.000 0.803 316 E CB 1.926 31.537 29.700 -0.148 0.000 1.090 316 E HN 0.459 nan 8.360 nan 0.000 0.396 317 S N 3.773 119.452 115.700 -0.035 0.000 2.566 317 S HA 0.399 4.869 4.470 -0.000 0.000 0.273 317 S C -1.228 173.373 174.600 0.001 0.000 1.157 317 S CA -0.820 57.412 58.200 0.054 0.000 0.938 317 S CB 1.270 64.576 63.200 0.176 0.000 1.087 317 S HN 0.478 nan 8.310 nan 0.000 0.474 318 N N 2.192 120.926 118.700 0.057 0.000 3.283 318 N HA 0.535 5.275 4.740 -0.000 0.000 0.338 318 N C 1.116 176.819 175.510 0.322 0.000 1.517 318 N CA -0.683 52.352 53.050 -0.026 0.000 0.733 318 N CB 1.083 39.501 38.487 -0.115 0.000 1.797 318 N HN 0.632 nan 8.380 nan 0.000 0.637 319 I N 0.475 121.195 120.570 0.251 0.000 2.286 319 I HA -0.144 4.026 4.170 -0.000 0.000 0.248 319 I C 0.208 176.460 176.117 0.225 0.000 1.115 319 I CA 1.052 62.518 61.300 0.276 0.000 1.392 319 I CB -0.097 38.000 38.000 0.161 0.000 1.065 319 I HN 0.278 nan 8.210 nan 0.000 0.418 320 N N 0.297 119.071 118.700 0.123 0.000 2.321 320 N HA 0.232 4.972 4.740 -0.000 0.000 0.290 320 N C -0.891 174.619 175.510 -0.000 0.000 1.212 320 N CA -0.589 52.512 53.050 0.086 0.000 0.767 320 N CB 1.518 40.049 38.487 0.073 0.000 1.494 320 N HN 0.143 nan 8.380 nan 0.000 0.479 321 E N -0.144 120.046 120.200 -0.017 0.000 2.376 321 E HA 0.533 4.883 4.350 -0.000 0.000 0.254 321 E C 0.680 177.091 176.600 -0.316 0.000 1.213 321 E CA -0.563 55.734 56.400 -0.173 0.000 0.945 321 E CB 0.329 30.033 29.700 0.008 0.000 1.057 321 E HN 0.666 nan 8.360 nan 0.000 0.479 322 G N 0.889 109.214 108.800 -0.792 0.000 2.693 322 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.226 322 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.226 322 G C -0.625 174.055 174.900 -0.366 0.000 1.354 322 G CA -0.018 44.730 45.100 -0.586 0.000 0.873 322 G HN 1.134 nan 8.290 nan 0.000 0.562 323 N N -0.754 117.832 118.700 -0.190 0.000 3.479 323 N HA 0.728 5.468 4.740 -0.000 0.000 0.336 323 N C -0.249 175.208 175.510 -0.089 0.000 1.623 323 N CA 0.269 53.239 53.050 -0.134 0.000 0.759 323 N CB 0.916 39.338 38.487 -0.108 0.000 2.016 323 N HN 1.642 nan 8.380 nan 0.000 0.637 327 P HA 0.761 nan 4.420 nan 0.000 0.285 327 P C -0.683 176.600 177.300 -0.028 0.000 1.280 327 P CA -0.852 62.226 63.100 -0.036 0.000 0.862 327 P CB 1.074 32.755 31.700 -0.032 0.000 1.153 328 A N 1.047 123.856 122.820 -0.018 0.000 2.512 328 A HA 0.309 4.629 4.320 -0.000 0.000 0.278 328 A C 0.438 178.014 177.584 -0.013 0.000 1.128 328 A CA 0.925 52.954 52.037 -0.012 0.000 0.818 328 A CB -1.528 17.468 19.000 -0.007 0.000 1.044 328 A HN 0.679 nan 8.150 nan 0.000 0.526 333 G N 0.151 108.942 108.800 -0.014 0.000 3.159 333 G HA2 0.472 4.432 3.960 -0.000 0.000 0.232 333 G HA3 0.472 4.432 3.960 -0.000 0.000 0.232 333 G C 0.404 175.295 174.900 -0.016 0.000 1.116 333 G CA -0.033 45.059 45.100 -0.012 0.000 0.767 333 G HN 0.322 nan 8.290 nan 0.000 0.547 334 L N 0.572 121.781 121.223 -0.024 0.000 2.439 334 L HA 0.435 4.775 4.340 -0.000 0.000 0.269 334 L C 1.677 178.555 176.870 0.014 0.000 1.179 334 L CA -0.465 54.355 54.840 -0.033 0.000 0.828 334 L CB 0.536 42.552 42.059 -0.072 0.000 1.106 334 L HN 0.263 nan 8.230 nan 0.000 0.467 335 K N 2.555 122.963 120.400 0.013 0.000 2.958 335 K HA -0.031 4.289 4.320 -0.000 0.000 0.358 335 K C -0.398 176.288 176.600 0.143 0.000 0.994 335 K CA 1.245 57.567 56.287 0.058 0.000 1.119 335 K CB -0.260 32.263 32.500 0.039 0.000 0.961 335 K HN 0.660 nan 8.250 nan 0.000 0.529 336 Y N -2.583 117.713 120.300 -0.008 0.000 2.519 336 Y HA 0.435 4.985 4.550 -0.000 0.000 0.336 336 Y C 0.822 176.719 175.900 -0.006 0.000 1.089 336 Y CA -0.067 58.029 58.100 -0.006 0.000 1.025 336 Y CB 1.806 40.257 38.460 -0.015 0.000 1.318 336 Y HN 1.232 nan 8.280 nan 0.000 0.452 337 G N 2.631 111.150 108.800 -0.468 0.000 2.179 337 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.257 337 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.257 337 G C -0.969 173.866 174.900 -0.109 0.000 1.010 337 G CA 0.438 45.359 45.100 -0.298 0.000 0.736 337 G HN 0.910 nan 8.290 nan 0.000 0.513 338 V N 0.764 120.634 119.914 -0.073 0.000 2.384 338 V HA 0.628 4.748 4.120 -0.000 0.000 0.287 338 V C 1.007 177.070 176.094 -0.051 0.000 1.020 338 V CA -0.176 62.086 62.300 -0.063 0.000 0.850 338 V CB 1.606 33.398 31.823 -0.052 0.000 0.987 338 V HN 0.692 nan 8.190 nan 0.000 0.436 339 S N 5.206 120.857 115.700 -0.081 0.000 2.626 339 S HA 0.042 4.512 4.470 -0.000 0.000 0.303 339 S C 1.031 175.531 174.600 -0.166 0.000 1.256 339 S CA -0.148 58.001 58.200 -0.084 0.000 1.069 339 S CB -0.056 63.079 63.200 -0.109 0.000 0.807 339 S HN 0.745 nan 8.310 nan 0.000 0.500 340 I N 2.900 123.286 120.570 -0.308 0.000 3.749 340 I HA 0.173 4.343 4.170 -0.000 0.000 0.314 340 I C 0.757 176.804 176.117 -0.116 0.000 1.267 340 I CA 0.008 61.113 61.300 -0.326 0.000 1.169 340 I CB -0.859 36.761 38.000 -0.635 0.000 1.009 340 I HN 0.690 nan 8.210 nan 0.000 0.444 341 T N -2.425 112.111 114.554 -0.031 0.000 2.233 341 T HA 0.313 4.662 4.350 -0.000 0.000 0.172 341 T C 0.138 174.847 174.700 0.014 0.000 0.740 341 T CA -0.249 61.883 62.100 0.054 0.000 1.172 341 T CB -0.067 68.892 68.868 0.151 0.000 2.941 341 T HN 0.046 nan 8.240 nan 0.000 0.398 342 D N 1.603 122.013 120.400 0.017 0.000 2.312 342 D HA 0.637 5.277 4.640 -0.000 0.000 0.248 342 D C -0.303 175.944 176.300 -0.089 0.000 1.086 342 D CA -0.253 53.737 54.000 -0.017 0.000 0.948 342 D CB 1.193 41.982 40.800 -0.019 0.000 1.162 342 D HN 0.761 nan 8.370 nan 0.000 0.446 343 A N 0.893 123.648 122.820 -0.108 0.000 2.320 343 A HA 0.438 4.758 4.320 -0.000 0.000 0.287 343 A C -0.259 177.136 177.584 -0.316 0.000 1.181 343 A CA -0.461 51.428 52.037 -0.246 0.000 0.831 343 A CB 0.090 18.990 19.000 -0.166 0.000 1.102 343 A HN 0.591 nan 8.150 nan 0.000 0.513 344 C N 3.211 122.250 119.300 -0.435 0.000 2.376 344 C HA 0.575 5.035 4.460 -0.000 0.000 0.335 344 C C 0.819 175.578 174.990 -0.385 0.000 1.229 344 C CA -0.841 57.997 59.018 -0.301 0.000 1.867 344 C CB 0.050 27.674 27.740 -0.194 0.000 2.319 344 C HN 0.836 nan 8.230 nan 0.000 0.515 345 I N 1.458 121.997 120.570 -0.052 0.000 2.892 345 I HA 0.508 4.678 4.170 -0.000 0.000 0.287 345 I C 0.702 176.847 176.117 0.047 0.000 1.205 345 I CA 0.383 61.743 61.300 0.100 0.000 1.409 345 I CB 0.058 38.165 38.000 0.178 0.000 1.367 345 I HN 0.717 nan 8.210 nan 0.000 0.597 346 G N 3.343 112.200 108.800 0.095 0.000 2.557 346 G HA2 0.077 4.037 3.960 -0.000 0.000 0.292 346 G HA3 0.077 4.037 3.960 -0.000 0.000 0.292 346 G C 0.187 175.198 174.900 0.186 0.000 1.237 346 G CA -0.694 44.489 45.100 0.138 0.000 0.978 346 G HN 1.075 nan 8.290 nan 0.000 0.498 347 W N 0.044 121.392 121.300 0.081 0.000 2.335 347 W HA -0.140 4.520 4.660 -0.000 0.000 0.311 347 W C 1.947 178.490 176.519 0.039 0.000 1.213 347 W CA 1.887 59.272 57.345 0.068 0.000 1.274 347 W CB 0.135 29.624 29.460 0.049 0.000 1.148 347 W HN 0.701 nan 8.180 nan 0.000 0.498 348 E N -0.041 120.107 120.200 -0.085 0.000 2.051 348 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 348 E C 2.066 178.549 176.600 -0.195 0.000 0.991 348 E CA 2.614 58.918 56.400 -0.161 0.000 0.799 348 E CB -1.077 28.638 29.700 0.025 0.000 0.748 348 E HN 0.037 nan 8.360 nan 0.000 0.449 349 T N 0.320 114.818 114.554 -0.093 0.000 2.822 349 T HA -0.161 4.189 4.350 -0.000 0.000 0.270 349 T C 1.782 176.391 174.700 -0.151 0.000 1.064 349 T CA 1.734 63.788 62.100 -0.077 0.000 1.131 349 T CB -0.426 68.450 68.868 0.013 0.000 0.858 349 T HN 0.226 nan 8.240 nan 0.000 0.483 350 T N 1.380 115.771 114.554 -0.272 0.000 2.770 350 T HA -0.016 4.334 4.350 -0.000 0.000 0.258 350 T C 1.836 176.263 174.700 -0.455 0.000 1.039 350 T CA 0.934 62.835 62.100 -0.331 0.000 1.143 350 T CB -0.258 68.423 68.868 -0.312 0.000 0.866 350 T HN 0.461 nan 8.240 nan 0.000 0.428 351 E N 0.947 120.681 120.200 -0.777 0.000 2.119 351 E HA -0.274 4.076 4.350 -0.000 0.000 0.221 351 E C 1.970 178.411 176.600 -0.265 0.000 1.062 351 E CA 1.951 58.032 56.400 -0.531 0.000 0.894 351 E CB -0.192 29.195 29.700 -0.523 0.000 0.785 351 E HN 0.429 nan 8.360 nan 0.000 0.472 352 D N -0.356 119.917 120.400 -0.210 0.000 2.144 352 D HA -0.123 4.516 4.640 -0.000 0.000 0.199 352 D C 2.045 178.292 176.300 -0.089 0.000 0.984 352 D CA 0.765 54.694 54.000 -0.118 0.000 0.834 352 D CB -0.370 40.377 40.800 -0.087 0.000 0.955 352 D HN 0.081 nan 8.370 nan 0.000 0.465 353 V N 0.857 120.717 119.914 -0.090 0.000 2.358 353 V HA -0.179 3.941 4.120 -0.000 0.000 0.246 353 V C 2.556 178.639 176.094 -0.018 0.000 1.047 353 V CA 1.114 63.399 62.300 -0.025 0.000 1.035 353 V CB -0.342 31.497 31.823 0.026 0.000 0.658 353 V HN 0.185 nan 8.190 nan 0.000 0.452 354 L N -0.826 120.355 121.223 -0.070 0.000 2.049 354 L HA -0.083 4.256 4.340 -0.000 0.000 0.203 354 L C 2.795 179.636 176.870 -0.048 0.000 1.074 354 L CA 1.377 56.180 54.840 -0.062 0.000 0.749 354 L CB -0.591 41.407 42.059 -0.102 0.000 0.907 354 L HN 0.190 nan 8.230 nan 0.000 0.439 355 R N 0.388 120.849 120.500 -0.064 0.000 2.119 355 R HA -0.269 4.070 4.340 -0.000 0.000 0.246 355 R C 2.280 178.563 176.300 -0.028 0.000 1.146 355 R CA 1.913 57.986 56.100 -0.044 0.000 0.962 355 R CB -0.400 29.869 30.300 -0.052 0.000 0.863 355 R HN 0.278 nan 8.270 nan 0.000 0.442 356 K N 0.966 121.350 120.400 -0.026 0.000 2.148 356 K HA -0.067 4.253 4.320 -0.000 0.000 0.204 356 K C 2.070 178.671 176.600 0.001 0.000 1.050 356 K CA 0.749 57.028 56.287 -0.014 0.000 0.942 356 K CB 0.016 32.507 32.500 -0.016 0.000 0.724 356 K HN 0.152 nan 8.250 nan 0.000 0.446 357 L N 0.425 121.654 121.223 0.010 0.000 2.027 357 L HA -0.125 4.215 4.340 -0.000 0.000 0.206 357 L C 2.427 179.300 176.870 0.006 0.000 1.074 357 L CA 1.354 56.208 54.840 0.024 0.000 0.745 357 L CB -0.529 41.550 42.059 0.034 0.000 0.898 357 L HN 0.326 nan 8.230 nan 0.000 0.433 358 A N -0.003 122.813 122.820 -0.007 0.000 1.892 358 A HA -0.295 4.025 4.320 -0.000 0.000 0.218 358 A C 2.434 180.013 177.584 -0.007 0.000 1.188 358 A CA 2.104 54.135 52.037 -0.011 0.000 0.631 358 A CB -0.906 18.084 19.000 -0.015 0.000 0.822 358 A HN 0.536 nan 8.150 nan 0.000 0.447 359 A N -0.430 122.386 122.820 -0.007 0.000 1.902 359 A HA 0.140 4.459 4.320 -0.000 0.000 0.217 359 A C 2.490 180.073 177.584 -0.002 0.000 1.181 359 A CA 2.216 54.249 52.037 -0.005 0.000 0.623 359 A CB -0.980 18.015 19.000 -0.007 0.000 0.818 359 A HN 1.164 nan 8.150 nan 0.000 0.443 360 A N -0.773 122.049 122.820 0.002 0.000 1.969 360 A HA 0.088 4.408 4.320 -0.000 0.000 0.218 360 A C 2.206 179.793 177.584 0.006 0.000 1.169 360 A CA 1.591 53.632 52.037 0.007 0.000 0.635 360 A CB -0.696 18.314 19.000 0.015 0.000 0.810 360 A HN 0.337 nan 8.150 nan 0.000 0.445 361 V N -0.021 119.894 119.914 0.003 0.000 2.270 361 V HA -0.252 3.868 4.120 -0.000 0.000 0.245 361 V C 2.578 178.670 176.094 -0.003 0.000 1.043 361 V CA 2.090 64.389 62.300 -0.001 0.000 1.014 361 V CB -0.800 31.020 31.823 -0.007 0.000 0.645 361 V HN 0.530 nan 8.190 nan 0.000 0.447 362 R N -0.342 120.156 120.500 -0.004 0.000 2.133 362 R HA -0.300 4.040 4.340 -0.000 0.000 0.245 362 R C 2.431 178.729 176.300 -0.002 0.000 1.137 362 R CA 2.182 58.279 56.100 -0.004 0.000 0.947 362 R CB -0.513 29.784 30.300 -0.004 0.000 0.865 362 R HN 0.391 nan 8.270 nan 0.000 0.437 363 Q N 0.746 120.545 119.800 -0.001 0.000 2.135 363 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 363 Q C 1.917 177.917 176.000 0.000 0.000 0.981 363 Q CA 1.644 57.446 55.803 -0.000 0.000 0.856 363 Q CB -0.245 28.493 28.738 0.000 0.000 0.902 363 Q HN 0.209 nan 8.270 nan 0.000 0.425 364 R N -0.520 119.980 120.500 0.001 0.000 2.096 364 R HA -0.066 4.274 4.340 -0.000 0.000 0.235 364 R C 2.255 178.555 176.300 0.000 0.000 1.127 364 R CA 1.297 57.398 56.100 0.002 0.000 0.968 364 R CB -0.010 30.291 30.300 0.002 0.000 0.861 364 R HN 0.174 nan 8.270 nan 0.000 0.440 365 R N -0.019 120.480 120.500 -0.001 0.000 2.091 365 R HA -0.182 4.158 4.340 -0.000 0.000 0.238 365 R C 2.178 178.478 176.300 -0.001 0.000 1.136 365 R CA 1.774 57.873 56.100 -0.002 0.000 0.959 365 R CB -0.244 30.054 30.300 -0.003 0.000 0.856 365 R HN 0.187 nan 8.270 nan 0.000 0.437 366 E N 0.494 120.693 120.200 -0.001 0.000 2.038 366 E HA -0.112 4.238 4.350 -0.000 0.000 0.195 366 E C 0.565 177.165 176.600 0.000 0.000 1.000 366 E CA 0.900 57.300 56.400 -0.001 0.000 0.803 366 E CB -0.145 29.554 29.700 -0.001 0.000 0.750 366 E HN -0.020 nan 8.360 nan 0.000 0.448 367 V N 0.000 119.914 119.914 0.001 0.000 2.409 367 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 367 V CA 0.000 62.301 62.300 0.001 0.000 1.235 367 V CB 0.000 31.824 31.823 0.002 0.000 1.184 367 V HN 0.000 nan 8.190 nan 0.000 0.556