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 3c0q_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIRLGYPCEN LTLGATTNRT LRLAHLTEER VREKAAENLR DLERILRFNA DATA SEQUENCE DHGFALFRIG QHLIPFASHP LFPYDWEGAY EEELARLGAL ARAFGQRLSM DATA SEQUENCE HPGQYVNPGS PDPEVVERSL AELRYSARLL SLLGAEDGVL VLHLGGAYGE DATA SEQUENCE KGKALRRFVE NLRGEEEVLR YLALANDERL WNVEEVLKAA EALGVPVVVD DATA SEQUENCE TLHHALNPGR LPLEEALRLA FPTWRGRPXV HLASQDPKKR PGAHAFRVTR DATA SEQUENCE EDWERLLSAL PGPADVMVEA KGKEQGL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.324 176.300 0.040 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.621 32.600 0.035 0.000 1.302 2 I N 1.319 121.914 120.570 0.042 0.000 2.545 2 I HA 0.550 4.718 4.170 -0.004 0.000 0.292 2 I C -0.810 175.336 176.117 0.048 0.000 1.040 2 I CA -0.255 61.085 61.300 0.067 0.000 1.068 2 I CB 2.133 40.215 38.000 0.136 0.000 1.251 2 I HN 0.175 nan 8.210 nan 0.000 0.424 3 R N 5.842 126.371 120.500 0.048 0.000 2.637 3 R HA 0.774 5.112 4.340 -0.004 0.000 0.291 3 R C -1.368 174.992 176.300 0.100 0.000 0.963 3 R CA -0.736 55.395 56.100 0.050 0.000 0.901 3 R CB 1.661 31.977 30.300 0.027 0.000 1.160 3 R HN 0.476 nan 8.270 nan 0.000 0.457 4 L N 1.065 122.368 121.223 0.134 0.000 2.330 4 L HA 0.793 5.130 4.340 -0.004 0.000 0.271 4 L C 0.426 177.517 176.870 0.368 0.000 1.013 4 L CA -0.823 54.166 54.840 0.249 0.000 0.816 4 L CB 2.131 44.345 42.059 0.258 0.000 1.287 4 L HN 0.770 nan 8.230 nan 0.000 0.435 5 G N 0.468 109.486 108.800 0.364 0.000 2.708 5 G HA2 0.684 4.642 3.960 -0.004 0.000 0.289 5 G HA3 0.684 4.642 3.960 -0.004 0.000 0.289 5 G C -2.128 172.937 174.900 0.277 0.000 1.416 5 G CA -0.392 44.887 45.100 0.298 0.000 0.829 5 G HN 0.537 nan 8.290 nan 0.000 0.480 6 Y N -1.847 118.505 120.300 0.087 0.000 2.588 6 Y HA 0.866 5.413 4.550 -0.004 0.000 0.343 6 Y C -2.964 172.890 175.900 -0.077 0.000 1.065 6 Y CA -3.276 54.814 58.100 -0.017 0.000 1.038 6 Y CB 1.765 40.183 38.460 -0.070 0.000 1.297 6 Y HN 0.485 nan 8.280 nan 0.000 0.467 7 P HA 0.357 nan 4.420 nan 0.000 0.293 7 P C -0.263 176.898 177.300 -0.232 0.000 1.291 7 P CA 0.014 62.908 63.100 -0.343 0.000 0.867 7 P CB 2.105 33.651 31.700 -0.256 0.000 1.074 8 C N 0.040 119.020 119.300 -0.533 0.000 5.885 8 C HA -0.202 4.255 4.460 -0.004 0.000 0.328 8 C C 0.728 175.849 174.990 0.219 0.000 2.432 8 C CA 1.680 60.608 59.018 -0.150 0.000 2.196 8 C CB -2.016 25.661 27.740 -0.104 0.000 3.235 8 C HN 0.863 nan 8.230 nan 0.000 0.261 9 E N 1.292 121.645 120.200 0.255 0.000 2.449 9 E HA 0.598 4.946 4.350 -0.004 0.000 0.278 9 E C -1.161 175.556 176.600 0.195 0.000 0.992 9 E CA -0.690 55.832 56.400 0.204 0.000 0.807 9 E CB 1.457 31.197 29.700 0.067 0.000 1.350 9 E HN 0.367 nan 8.360 nan 0.000 0.462 10 N N 1.799 120.500 118.700 0.001 0.000 2.399 10 N HA 0.228 4.966 4.740 -0.004 0.000 0.284 10 N C 0.310 175.663 175.510 -0.262 0.000 1.025 10 N CA -0.428 52.483 53.050 -0.231 0.000 0.885 10 N CB 1.660 39.922 38.487 -0.375 0.000 1.339 10 N HN 0.700 nan 8.380 nan 0.000 0.487 11 L N 1.724 122.774 121.223 -0.288 0.000 2.044 11 L HA -0.081 4.256 4.340 -0.004 0.000 0.205 11 L C 2.000 178.759 176.870 -0.186 0.000 1.075 11 L CA 1.254 55.982 54.840 -0.186 0.000 0.747 11 L CB -0.604 41.379 42.059 -0.126 0.000 0.903 11 L HN 0.546 nan 8.230 nan 0.000 0.435 12 T N 0.271 114.669 114.554 -0.259 0.000 2.788 12 T HA -0.140 4.208 4.350 -0.004 0.000 0.268 12 T C 1.941 176.524 174.700 -0.194 0.000 1.044 12 T CA 1.165 63.146 62.100 -0.198 0.000 1.139 12 T CB -0.282 68.463 68.868 -0.204 0.000 0.867 12 T HN 0.197 nan 8.240 nan 0.000 0.454 13 L N 0.511 121.556 121.223 -0.296 0.000 2.179 13 L HA 0.227 4.565 4.340 -0.004 0.000 0.208 13 L C 2.130 178.920 176.870 -0.133 0.000 1.096 13 L CA 0.649 55.358 54.840 -0.219 0.000 0.779 13 L CB -0.860 41.019 42.059 -0.300 0.000 0.922 13 L HN 0.518 nan 8.230 nan 0.000 0.443 14 G N 0.614 109.336 108.800 -0.130 0.000 2.221 14 G HA2 -0.249 3.709 3.960 -0.004 0.000 0.265 14 G HA3 -0.249 3.709 3.960 -0.004 0.000 0.265 14 G C 0.207 175.065 174.900 -0.070 0.000 1.041 14 G CA 0.221 45.273 45.100 -0.080 0.000 0.807 14 G HN 0.529 nan 8.290 nan 0.000 0.502 15 A N -0.550 122.212 122.820 -0.097 0.000 2.301 15 A HA 0.907 5.225 4.320 -0.004 0.000 0.312 15 A C 0.291 177.856 177.584 -0.033 0.000 1.182 15 A CA 0.572 52.566 52.037 -0.071 0.000 0.826 15 A CB 1.680 20.616 19.000 -0.106 0.000 1.134 15 A HN 1.298 nan 8.150 nan 0.000 0.501 16 T N -0.095 114.458 114.554 -0.002 0.000 2.933 16 T HA 0.504 4.852 4.350 -0.004 0.000 0.305 16 T C 0.644 175.375 174.700 0.051 0.000 1.092 16 T CA 0.325 62.447 62.100 0.037 0.000 1.008 16 T CB 1.311 70.193 68.868 0.024 0.000 1.102 16 T HN 1.073 nan 8.240 nan 0.000 0.469 17 T N 0.596 115.207 114.554 0.095 0.000 3.092 17 T HA 0.282 4.629 4.350 -0.004 0.000 0.258 17 T C 0.723 175.459 174.700 0.060 0.000 1.031 17 T CA -0.152 61.999 62.100 0.084 0.000 0.925 17 T CB -0.132 68.829 68.868 0.156 0.000 1.036 17 T HN 0.380 nan 8.240 nan 0.000 0.544 18 N N 1.310 120.047 118.700 0.063 0.000 2.338 18 N HA 0.295 5.033 4.740 -0.004 0.000 0.251 18 N C -0.344 175.206 175.510 0.068 0.000 1.199 18 N CA -0.398 52.709 53.050 0.095 0.000 0.879 18 N CB 0.232 38.774 38.487 0.091 0.000 1.159 18 N HN 0.400 nan 8.380 nan 0.000 0.514 19 R N -0.182 120.333 120.500 0.026 0.000 2.537 19 R HA 0.187 4.524 4.340 -0.004 0.000 0.280 19 R C 0.394 176.653 176.300 -0.068 0.000 1.058 19 R CA 0.445 56.535 56.100 -0.017 0.000 1.057 19 R CB 0.933 31.234 30.300 0.002 0.000 0.973 19 R HN 0.018 nan 8.270 nan 0.000 0.438 20 T N 2.183 116.646 114.554 -0.152 0.000 2.645 20 T HA 0.766 5.114 4.350 -0.004 0.000 0.273 20 T C -1.387 173.279 174.700 -0.056 0.000 0.960 20 T CA -0.880 61.090 62.100 -0.217 0.000 1.051 20 T CB 0.913 69.408 68.868 -0.623 0.000 1.366 20 T HN 0.504 nan 8.240 nan 0.000 0.536 21 L N -0.261 120.987 121.223 0.042 0.000 2.469 21 L HA 0.747 5.085 4.340 -0.004 0.000 0.256 21 L C -0.419 176.585 176.870 0.223 0.000 1.006 21 L CA -1.551 53.375 54.840 0.142 0.000 0.832 21 L CB 1.992 44.172 42.059 0.202 0.000 1.421 21 L HN 0.791 nan 8.230 nan 0.000 0.410 22 R N 0.946 121.503 120.500 0.095 0.000 2.594 22 R HA 0.197 4.535 4.340 -0.004 0.000 0.272 22 R C 0.554 176.866 176.300 0.020 0.000 1.074 22 R CA -0.682 55.439 56.100 0.034 0.000 1.105 22 R CB 0.940 31.149 30.300 -0.151 0.000 1.008 22 R HN 0.764 nan 8.270 nan 0.000 0.472 23 L N 3.393 124.564 121.223 -0.087 0.000 2.189 23 L HA -0.187 4.151 4.340 -0.004 0.000 0.214 23 L C 2.385 179.123 176.870 -0.220 0.000 1.097 23 L CA 2.234 56.826 54.840 -0.413 0.000 0.764 23 L CB -0.884 40.934 42.059 -0.402 0.000 0.900 23 L HN 0.996 nan 8.230 nan 0.000 0.436 24 A N -2.119 120.663 122.820 -0.062 0.000 2.054 24 A HA -0.294 4.024 4.320 -0.004 0.000 0.223 24 A C 1.895 179.540 177.584 0.103 0.000 1.169 24 A CA 2.435 54.500 52.037 0.046 0.000 0.655 24 A CB -0.398 18.629 19.000 0.044 0.000 0.812 24 A HN 0.824 nan 8.150 nan 0.000 0.462 25 H N -5.523 113.478 119.070 -0.116 0.000 1.797 25 H HA -0.087 4.467 4.556 -0.004 0.000 0.115 25 H C -0.365 174.907 175.328 -0.092 0.000 0.752 25 H CA 0.250 56.248 56.048 -0.083 0.000 0.412 25 H CB -0.802 28.927 29.762 -0.054 0.000 0.314 25 H HN 0.357 nan 8.280 nan 0.000 0.207 26 L N 4.815 125.986 121.223 -0.088 0.000 2.505 26 L HA 0.208 4.546 4.340 -0.004 0.000 0.279 26 L C 0.461 177.255 176.870 -0.126 0.000 1.211 26 L CA 0.838 55.592 54.840 -0.143 0.000 1.059 26 L CB -0.253 41.598 42.059 -0.347 0.000 1.340 26 L HN 0.316 nan 8.230 nan 0.000 0.447 27 T N -1.179 113.323 114.554 -0.086 0.000 2.924 27 T HA 0.316 4.664 4.350 -0.004 0.000 0.291 27 T C 0.784 175.457 174.700 -0.045 0.000 1.045 27 T CA -0.357 61.695 62.100 -0.080 0.000 1.015 27 T CB 1.516 70.333 68.868 -0.085 0.000 1.103 27 T HN 0.517 nan 8.240 nan 0.000 0.496 28 E N 0.735 120.913 120.200 -0.037 0.000 2.065 28 E HA -0.303 4.044 4.350 -0.004 0.000 0.201 28 E C 1.759 178.334 176.600 -0.043 0.000 1.016 28 E CA 2.042 58.429 56.400 -0.022 0.000 0.818 28 E CB -0.101 29.528 29.700 -0.118 0.000 0.749 28 E HN 0.862 nan 8.360 nan 0.000 0.453 29 E N -0.099 120.068 120.200 -0.056 0.000 2.058 29 E HA -0.271 4.077 4.350 -0.004 0.000 0.194 29 E C 2.293 178.897 176.600 0.006 0.000 0.997 29 E CA 1.370 57.747 56.400 -0.038 0.000 0.801 29 E CB -0.001 29.672 29.700 -0.044 0.000 0.746 29 E HN 0.097 nan 8.360 nan 0.000 0.450 30 R N -0.341 120.162 120.500 0.005 0.000 2.081 30 R HA -0.122 4.216 4.340 -0.004 0.000 0.235 30 R C 2.323 178.679 176.300 0.093 0.000 1.131 30 R CA 1.433 57.552 56.100 0.032 0.000 0.960 30 R CB -0.210 30.092 30.300 0.005 0.000 0.856 30 R HN 0.123 nan 8.270 nan 0.000 0.436 31 V N 0.190 120.184 119.914 0.134 0.000 2.407 31 V HA -0.139 3.978 4.120 -0.004 0.000 0.245 31 V C 2.170 178.437 176.094 0.288 0.000 1.041 31 V CA 1.486 63.925 62.300 0.233 0.000 1.040 31 V CB -0.464 31.531 31.823 0.286 0.000 0.671 31 V HN 0.261 nan 8.190 nan 0.000 0.455 32 R N 0.796 121.457 120.500 0.269 0.000 2.103 32 R HA -0.253 4.085 4.340 -0.004 0.000 0.242 32 R C 2.399 178.821 176.300 0.205 0.000 1.142 32 R CA 2.135 58.402 56.100 0.279 0.000 0.960 32 R CB -0.325 30.033 30.300 0.095 0.000 0.858 32 R HN 0.855 nan 8.270 nan 0.000 0.439 33 E N 0.213 120.489 120.200 0.127 0.000 2.208 33 E HA -0.118 4.229 4.350 -0.004 0.000 0.193 33 E C 1.615 178.266 176.600 0.085 0.000 0.988 33 E CA 0.720 57.175 56.400 0.091 0.000 0.828 33 E CB 0.093 29.828 29.700 0.059 0.000 0.763 33 E HN -0.008 nan 8.360 nan 0.000 0.478 34 K N 0.867 121.327 120.400 0.100 0.000 2.076 34 K HA 0.088 4.406 4.320 -0.004 0.000 0.204 34 K C 2.188 178.826 176.600 0.063 0.000 1.051 34 K CA 1.173 57.507 56.287 0.078 0.000 0.949 34 K CB -0.413 32.141 32.500 0.089 0.000 0.726 34 K HN 0.256 nan 8.250 nan 0.000 0.443 35 A N 1.553 124.427 122.820 0.089 0.000 1.858 35 A HA -0.101 4.217 4.320 -0.004 0.000 0.216 35 A C 2.420 179.973 177.584 -0.051 0.000 1.190 35 A CA 2.218 54.249 52.037 -0.009 0.000 0.617 35 A CB -0.796 18.193 19.000 -0.017 0.000 0.827 35 A HN 0.273 nan 8.150 nan 0.000 0.443 36 A N -0.077 122.762 122.820 0.033 0.000 1.884 36 A HA -0.275 4.043 4.320 -0.004 0.000 0.219 36 A C 1.921 179.518 177.584 0.022 0.000 1.197 36 A CA 2.006 54.069 52.037 0.045 0.000 0.637 36 A CB -0.768 18.290 19.000 0.096 0.000 0.827 36 A HN 0.663 nan 8.150 nan 0.000 0.450 37 E N -0.408 119.809 120.200 0.028 0.000 2.058 37 E HA -0.208 4.140 4.350 -0.004 0.000 0.194 37 E C 1.946 178.550 176.600 0.007 0.000 0.997 37 E CA 1.213 57.624 56.400 0.019 0.000 0.801 37 E CB -0.249 29.465 29.700 0.023 0.000 0.746 37 E HN 0.574 nan 8.360 nan 0.000 0.450 38 N N 0.762 119.462 118.700 0.000 0.000 2.069 38 N HA -0.144 4.594 4.740 -0.004 0.000 0.191 38 N C 1.953 177.456 175.510 -0.013 0.000 1.031 38 N CA 0.965 54.013 53.050 -0.004 0.000 0.852 38 N CB -0.308 38.173 38.487 -0.010 0.000 1.018 38 N HN 0.135 nan 8.380 nan 0.000 0.423 39 L N 0.693 121.894 121.223 -0.038 0.000 2.093 39 L HA -0.041 4.297 4.340 -0.004 0.000 0.208 39 L C 2.604 179.471 176.870 -0.004 0.000 1.085 39 L CA 0.807 55.626 54.840 -0.034 0.000 0.755 39 L CB -0.296 41.720 42.059 -0.071 0.000 0.904 39 L HN 0.159 nan 8.230 nan 0.000 0.435 40 R N 0.354 120.856 120.500 0.004 0.000 2.081 40 R HA -0.197 4.141 4.340 -0.004 0.000 0.235 40 R C 1.654 177.954 176.300 -0.000 0.000 1.131 40 R CA 2.059 58.167 56.100 0.012 0.000 0.960 40 R CB -0.197 30.114 30.300 0.017 0.000 0.856 40 R HN 0.302 nan 8.270 nan 0.000 0.436 41 D N 0.649 121.044 120.400 -0.010 0.000 2.178 41 D HA -0.135 4.503 4.640 -0.004 0.000 0.202 41 D C 1.769 178.033 176.300 -0.061 0.000 0.974 41 D CA 0.534 54.517 54.000 -0.029 0.000 0.841 41 D CB -0.158 40.630 40.800 -0.019 0.000 0.953 41 D HN 0.151 nan 8.370 nan 0.000 0.478 42 L N 1.303 122.502 121.223 -0.039 0.000 2.012 42 L HA -0.162 4.176 4.340 -0.004 0.000 0.210 42 L C 2.023 178.842 176.870 -0.085 0.000 1.073 42 L CA 1.877 56.676 54.840 -0.069 0.000 0.748 42 L CB -0.620 41.443 42.059 0.007 0.000 0.891 42 L HN 0.004 nan 8.230 nan 0.000 0.431 43 E N -0.641 119.547 120.200 -0.019 0.000 2.051 43 E HA -0.254 4.093 4.350 -0.004 0.000 0.192 43 E C 2.291 178.894 176.600 0.004 0.000 0.991 43 E CA 1.304 57.716 56.400 0.021 0.000 0.799 43 E CB -0.111 29.619 29.700 0.049 0.000 0.748 43 E HN 0.493 nan 8.360 nan 0.000 0.449 44 R N 0.037 120.528 120.500 -0.015 0.000 2.105 44 R HA -0.154 4.184 4.340 -0.004 0.000 0.239 44 R C 2.452 178.736 176.300 -0.028 0.000 1.135 44 R CA 1.483 57.577 56.100 -0.009 0.000 0.967 44 R CB -0.393 29.893 30.300 -0.024 0.000 0.861 44 R HN 0.325 nan 8.270 nan 0.000 0.442 45 I N 0.817 121.307 120.570 -0.133 0.000 2.193 45 I HA -0.257 3.911 4.170 -0.004 0.000 0.240 45 I C 2.283 178.294 176.117 -0.176 0.000 1.084 45 I CA 1.147 62.305 61.300 -0.236 0.000 1.365 45 I CB -0.240 37.400 38.000 -0.600 0.000 1.064 45 I HN 0.074 nan 8.210 nan 0.000 0.410 46 L N 0.174 121.280 121.223 -0.196 0.000 2.013 46 L HA -0.264 4.074 4.340 -0.004 0.000 0.212 46 L C 2.762 179.507 176.870 -0.209 0.000 1.073 46 L CA 1.634 56.414 54.840 -0.099 0.000 0.753 46 L CB -0.781 41.325 42.059 0.078 0.000 0.890 46 L HN 0.198 nan 8.230 nan 0.000 0.432 47 R N -0.770 119.633 120.500 -0.162 0.000 2.081 47 R HA -0.183 4.155 4.340 -0.004 0.000 0.235 47 R C 2.319 178.505 176.300 -0.189 0.000 1.131 47 R CA 1.738 57.655 56.100 -0.305 0.000 0.960 47 R CB -0.538 29.737 30.300 -0.042 0.000 0.856 47 R HN 0.231 nan 8.270 nan 0.000 0.436 48 F N 2.428 122.302 119.950 -0.126 0.000 2.102 48 F HA -0.212 4.314 4.527 -0.003 0.000 0.298 48 F C 1.805 177.680 175.800 0.125 0.000 1.105 48 F CA 1.552 59.566 58.000 0.023 0.000 1.239 48 F CB -0.256 38.715 39.000 -0.047 0.000 0.991 48 F HN -0.075 nan 8.300 nan 0.000 0.474 49 N N 1.007 119.821 118.700 0.190 0.000 2.061 49 N HA -0.217 4.521 4.740 -0.004 0.000 0.193 49 N C 2.032 177.549 175.510 0.013 0.000 1.030 49 N CA 1.773 54.941 53.050 0.195 0.000 0.856 49 N CB -1.051 37.525 38.487 0.148 0.000 1.023 49 N HN 0.442 nan 8.380 nan 0.000 0.424 50 A N 0.412 123.083 122.820 -0.249 0.000 1.958 50 A HA -0.173 4.145 4.320 -0.004 0.000 0.221 50 A C 1.479 178.917 177.584 -0.244 0.000 1.178 50 A CA 1.908 53.733 52.037 -0.353 0.000 0.642 50 A CB -0.413 17.985 19.000 -1.004 0.000 0.816 50 A HN 0.173 nan 8.150 nan 0.000 0.453 51 D N -2.029 118.196 120.400 -0.291 0.000 2.340 51 D HA 0.099 4.737 4.640 -0.004 0.000 0.217 51 D C 0.257 176.155 176.300 -0.671 0.000 1.081 51 D CA 0.293 54.047 54.000 -0.410 0.000 0.842 51 D CB -0.022 40.516 40.800 -0.437 0.000 0.934 51 D HN 0.620 nan 8.370 nan 0.000 0.511 52 H N -1.480 117.435 119.070 -0.257 0.000 2.865 52 H HA 0.236 4.790 4.556 -0.004 0.000 0.247 52 H C 0.921 176.151 175.328 -0.164 0.000 1.181 52 H CA 0.225 56.149 56.048 -0.206 0.000 0.975 52 H CB 0.965 30.511 29.762 -0.359 0.000 1.899 52 H HN 0.057 nan 8.280 nan 0.000 0.651 53 G N 1.430 110.169 108.800 -0.102 0.000 2.305 53 G HA2 -0.300 3.658 3.960 -0.004 0.000 0.287 53 G HA3 -0.300 3.658 3.960 -0.004 0.000 0.287 53 G C -0.406 174.336 174.900 -0.265 0.000 1.036 53 G CA 0.230 45.223 45.100 -0.177 0.000 0.887 53 G HN 0.209 nan 8.290 nan 0.000 0.505 54 F N -0.811 119.190 119.950 0.084 0.000 2.458 54 F HA 0.651 5.177 4.527 -0.001 0.000 0.336 54 F C 0.816 176.667 175.800 0.085 0.000 1.114 54 F CA -0.256 57.827 58.000 0.138 0.000 0.987 54 F CB 2.172 41.327 39.000 0.260 0.000 1.130 54 F HN 0.103 nan 8.300 nan 0.000 0.458 55 A N 2.615 125.584 122.820 0.248 0.000 2.419 55 A HA 0.509 4.826 4.320 -0.004 0.000 0.233 55 A C -0.518 177.151 177.584 0.143 0.000 1.217 55 A CA 0.254 52.384 52.037 0.156 0.000 0.944 55 A CB 0.254 19.311 19.000 0.095 0.000 1.025 55 A HN 0.437 nan 8.150 nan 0.000 0.524 56 L N -0.937 120.386 121.223 0.167 0.000 2.381 56 L HA 0.755 5.092 4.340 -0.004 0.000 0.268 56 L C -1.077 175.848 176.870 0.092 0.000 0.997 56 L CA -0.866 54.039 54.840 0.107 0.000 0.818 56 L CB 1.481 43.588 42.059 0.079 0.000 1.310 56 L HN 0.221 nan 8.230 nan 0.000 0.416 57 F N 2.469 122.337 119.950 -0.137 0.000 2.615 57 F HA 0.506 5.031 4.527 -0.004 0.000 0.312 57 F C -0.623 175.077 175.800 -0.167 0.000 1.119 57 F CA -0.744 57.104 58.000 -0.252 0.000 0.979 57 F CB 1.460 40.302 39.000 -0.264 0.000 1.266 57 F HN 0.465 nan 8.300 nan 0.000 0.444 58 R N 7.021 126.877 120.500 -1.074 0.000 2.229 58 R HA 0.595 4.933 4.340 -0.004 0.000 0.332 58 R C -1.011 174.613 176.300 -1.127 0.000 0.989 58 R CA -0.496 55.125 56.100 -0.797 0.000 0.842 58 R CB 0.620 30.624 30.300 -0.494 0.000 1.119 58 R HN 0.772 nan 8.270 nan 0.000 0.456 59 I N 3.218 123.456 120.570 -0.552 0.000 2.529 59 I HA 0.135 4.303 4.170 -0.004 0.000 0.284 59 I C 1.263 177.238 176.117 -0.236 0.000 1.082 59 I CA -0.014 61.129 61.300 -0.262 0.000 1.406 59 I CB 1.292 39.248 38.000 -0.073 0.000 1.405 59 I HN 0.695 nan 8.210 nan 0.000 0.548 60 G N 3.896 112.609 108.800 -0.145 0.000 2.491 60 G HA2 0.037 3.995 3.960 -0.004 0.000 0.242 60 G HA3 0.037 3.995 3.960 -0.004 0.000 0.242 60 G C 0.608 175.417 174.900 -0.151 0.000 1.266 60 G CA -0.419 44.602 45.100 -0.133 0.000 0.844 60 G HN 0.639 nan 8.290 nan 0.000 0.571 61 Q N 0.594 120.251 119.800 -0.237 0.000 2.181 61 Q HA -0.128 4.210 4.340 -0.004 0.000 0.205 61 Q C 1.690 177.553 176.000 -0.229 0.000 0.980 61 Q CA 1.445 57.093 55.803 -0.258 0.000 0.862 61 Q CB -0.197 28.319 28.738 -0.370 0.000 0.905 61 Q HN 0.870 nan 8.270 nan 0.000 0.429 62 H N -0.388 118.642 119.070 -0.065 0.000 2.547 62 H HA 0.041 4.595 4.556 -0.004 0.000 0.274 62 H C 1.610 176.882 175.328 -0.092 0.000 1.024 62 H CA -0.402 55.573 56.048 -0.121 0.000 1.155 62 H CB 0.121 29.794 29.762 -0.148 0.000 1.344 62 H HN 0.041 nan 8.280 nan 0.000 0.598 63 L N 0.648 121.879 121.223 0.012 0.000 1.978 63 L HA -0.159 4.179 4.340 -0.004 0.000 0.218 63 L C 0.442 177.271 176.870 -0.068 0.000 1.075 63 L CA 1.683 56.509 54.840 -0.023 0.000 0.767 63 L CB -0.003 42.027 42.059 -0.049 0.000 0.890 63 L HN 0.183 nan 8.230 nan 0.000 0.434 64 I N 0.762 121.260 120.570 -0.120 0.000 2.306 64 I HA 0.294 4.462 4.170 -0.004 0.000 0.288 64 I C -2.254 173.744 176.117 -0.199 0.000 1.036 64 I CA -2.476 58.710 61.300 -0.190 0.000 1.221 64 I CB 0.085 37.807 38.000 -0.465 0.000 1.385 64 I HN 0.035 nan 8.210 nan 0.000 0.472 65 P HA 0.131 nan 4.420 nan 0.000 0.268 65 P C -0.128 177.219 177.300 0.079 0.000 1.204 65 P CA 0.012 63.092 63.100 -0.034 0.000 0.768 65 P CB 0.099 31.849 31.700 0.083 0.000 0.842 66 F N 0.365 120.311 119.950 -0.007 0.000 3.100 66 F HA -0.294 4.231 4.527 -0.003 0.000 0.283 66 F C 1.666 177.376 175.800 -0.150 0.000 0.900 66 F CA 0.775 58.786 58.000 0.018 0.000 1.010 66 F CB -2.407 36.671 39.000 0.131 0.000 1.029 66 F HN 0.394 nan 8.300 nan 0.000 0.637 67 A N -0.266 122.149 122.820 -0.675 0.000 2.070 67 A HA -0.091 4.227 4.320 -0.004 0.000 0.220 67 A C 2.139 179.221 177.584 -0.836 0.000 1.159 67 A CA 1.799 52.959 52.037 -1.462 0.000 0.656 67 A CB -0.475 17.237 19.000 -2.146 0.000 0.800 67 A HN 0.690 nan 8.150 nan 0.000 0.453 68 S N -1.706 113.699 115.700 -0.491 0.000 2.540 68 S HA 0.087 4.554 4.470 -0.004 0.000 0.218 68 S C 0.627 175.259 174.600 0.054 0.000 0.977 68 S CA -0.436 57.694 58.200 -0.117 0.000 0.918 68 S CB -0.550 62.623 63.200 -0.045 0.000 0.806 68 S HN 0.601 nan 8.310 nan 0.000 0.496 69 H N 3.224 122.338 119.070 0.075 0.000 3.001 69 H HA 0.126 4.680 4.556 -0.004 0.000 0.334 69 H C -1.799 173.606 175.328 0.127 0.000 1.034 69 H CA -0.572 55.562 56.048 0.144 0.000 1.420 69 H CB 1.167 31.054 29.762 0.209 0.000 1.405 69 H HN 0.084 nan 8.280 nan 0.000 0.593 70 P HA -0.104 nan 4.420 nan 0.000 0.219 70 P C 0.884 178.264 177.300 0.134 0.000 1.146 70 P CA 1.165 64.243 63.100 -0.037 0.000 0.808 70 P CB 0.185 31.796 31.700 -0.149 0.000 0.779 71 L N -2.535 118.903 121.223 0.357 0.000 2.872 71 L HA 0.252 4.590 4.340 -0.004 0.000 0.245 71 L C 0.494 177.501 176.870 0.228 0.000 1.211 71 L CA -0.825 54.179 54.840 0.274 0.000 1.013 71 L CB -0.489 41.699 42.059 0.215 0.000 1.326 71 L HN -0.103 nan 8.230 nan 0.000 0.525 72 F N 4.117 124.157 119.950 0.151 0.000 2.590 72 F HA 0.095 4.620 4.527 -0.003 0.000 0.389 72 F C -0.846 174.980 175.800 0.043 0.000 1.049 72 F CA -1.567 56.474 58.000 0.067 0.000 1.199 72 F CB 0.668 39.703 39.000 0.059 0.000 1.058 72 F HN 0.008 nan 8.300 nan 0.000 0.556 73 P HA -0.053 nan 4.420 nan 0.000 0.242 73 P C -1.323 176.006 177.300 0.049 0.000 1.197 73 P CA 1.077 64.081 63.100 -0.159 0.000 0.765 73 P CB -0.306 31.315 31.700 -0.132 0.000 0.936 74 Y N -3.722 116.535 120.300 -0.073 0.000 2.788 74 Y HA 0.550 5.098 4.550 -0.004 0.000 0.335 74 Y C -1.092 175.016 175.900 0.345 0.000 1.287 74 Y CA -1.860 56.308 58.100 0.112 0.000 1.068 74 Y CB -0.264 38.211 38.460 0.026 0.000 1.340 74 Y HN -0.395 nan 8.280 nan 0.000 0.449 75 D N 2.796 123.401 120.400 0.342 0.000 2.416 75 D HA 0.020 4.658 4.640 -0.004 0.000 0.240 75 D C 0.774 177.185 176.300 0.184 0.000 1.250 75 D CA -0.491 53.596 54.000 0.145 0.000 0.967 75 D CB -0.017 40.819 40.800 0.060 0.000 1.059 75 D HN 0.749 nan 8.370 nan 0.000 0.512 76 W N 3.325 124.685 121.300 0.099 0.000 2.467 76 W HA -0.034 4.624 4.660 -0.004 0.000 0.275 76 W C 0.918 177.527 176.519 0.150 0.000 1.239 76 W CA 0.030 57.450 57.345 0.125 0.000 1.266 76 W CB -0.330 29.133 29.460 0.004 0.000 1.112 76 W HN 0.293 nan 8.180 nan 0.000 0.576 77 E N 1.176 120.944 120.200 -0.721 0.000 2.017 77 E HA -0.121 4.227 4.350 -0.004 0.000 0.193 77 E C 2.711 179.219 176.600 -0.153 0.000 0.997 77 E CA 1.662 57.714 56.400 -0.580 0.000 0.804 77 E CB -0.769 28.486 29.700 -0.742 0.000 0.757 77 E HN 0.342 nan 8.360 nan 0.000 0.448 78 G N 1.241 109.957 108.800 -0.141 0.000 2.476 78 G HA2 -0.334 3.624 3.960 -0.004 0.000 0.218 78 G HA3 -0.334 3.624 3.960 -0.004 0.000 0.218 78 G C 1.685 176.572 174.900 -0.022 0.000 1.164 78 G CA 1.265 46.333 45.100 -0.054 0.000 0.768 78 G HN 0.367 nan 8.290 nan 0.000 0.560 79 A N -0.410 122.389 122.820 -0.035 0.000 1.902 79 A HA 0.081 4.399 4.320 -0.004 0.000 0.217 79 A C 2.049 179.525 177.584 -0.180 0.000 1.181 79 A CA 1.595 53.521 52.037 -0.186 0.000 0.623 79 A CB -0.355 18.439 19.000 -0.344 0.000 0.818 79 A HN 0.442 nan 8.150 nan 0.000 0.443 80 Y N -0.067 120.384 120.300 0.251 0.000 2.481 80 Y HA 0.145 4.693 4.550 -0.003 0.000 0.247 80 Y C 1.999 178.007 175.900 0.180 0.000 1.151 80 Y CA -0.130 58.115 58.100 0.243 0.000 1.238 80 Y CB -0.209 38.458 38.460 0.345 0.000 1.179 80 Y HN 0.673 nan 8.280 nan 0.000 0.524 81 E N 0.936 121.277 120.200 0.234 0.000 2.085 81 E HA -0.296 4.052 4.350 -0.004 0.000 0.194 81 E C 1.732 178.411 176.600 0.133 0.000 0.994 81 E CA 1.815 58.308 56.400 0.155 0.000 0.801 81 E CB -0.250 29.491 29.700 0.069 0.000 0.743 81 E HN 0.596 nan 8.360 nan 0.000 0.453 82 E N 1.038 121.310 120.200 0.121 0.000 2.047 82 E HA -0.226 4.122 4.350 -0.004 0.000 0.191 82 E C 2.214 178.882 176.600 0.112 0.000 0.987 82 E CA 1.222 57.680 56.400 0.097 0.000 0.799 82 E CB -0.009 29.738 29.700 0.079 0.000 0.752 82 E HN 0.351 nan 8.360 nan 0.000 0.449 83 E N 0.022 120.316 120.200 0.156 0.000 2.204 83 E HA -0.139 4.209 4.350 -0.004 0.000 0.194 83 E C 2.143 178.820 176.600 0.129 0.000 0.989 83 E CA 0.524 57.012 56.400 0.147 0.000 0.824 83 E CB 0.093 29.907 29.700 0.191 0.000 0.756 83 E HN 0.361 nan 8.360 nan 0.000 0.477 84 L N -0.076 121.240 121.223 0.156 0.000 2.131 84 L HA -0.073 4.265 4.340 -0.004 0.000 0.206 84 L C 2.559 179.485 176.870 0.094 0.000 1.087 84 L CA 0.757 55.675 54.840 0.130 0.000 0.767 84 L CB -0.320 41.845 42.059 0.178 0.000 0.917 84 L HN 0.104 nan 8.230 nan 0.000 0.441 85 A N 0.017 122.890 122.820 0.089 0.000 1.908 85 A HA -0.245 4.073 4.320 -0.004 0.000 0.218 85 A C 2.435 180.049 177.584 0.049 0.000 1.181 85 A CA 1.637 53.712 52.037 0.063 0.000 0.627 85 A CB -0.531 18.503 19.000 0.056 0.000 0.818 85 A HN 0.282 nan 8.150 nan 0.000 0.445 86 R N -0.573 119.960 120.500 0.055 0.000 2.073 86 R HA -0.044 4.294 4.340 -0.004 0.000 0.234 86 R C 2.066 178.389 176.300 0.039 0.000 1.134 86 R CA 1.536 57.660 56.100 0.041 0.000 0.952 86 R CB -0.422 29.909 30.300 0.051 0.000 0.850 86 R HN 0.555 nan 8.270 nan 0.000 0.433 87 L N -0.693 120.562 121.223 0.055 0.000 2.191 87 L HA -0.096 4.242 4.340 -0.004 0.000 0.212 87 L C 2.427 179.329 176.870 0.054 0.000 1.103 87 L CA 1.258 56.132 54.840 0.058 0.000 0.769 87 L CB -0.502 41.594 42.059 0.060 0.000 0.908 87 L HN 0.418 nan 8.230 nan 0.000 0.438 88 G N -0.730 108.098 108.800 0.047 0.000 2.430 88 G HA2 -0.122 3.836 3.960 -0.004 0.000 0.216 88 G HA3 -0.122 3.836 3.960 -0.004 0.000 0.216 88 G C 1.783 176.696 174.900 0.022 0.000 1.146 88 G CA 0.656 45.781 45.100 0.042 0.000 0.793 88 G HN 0.433 nan 8.290 nan 0.000 0.537 89 A N 0.712 123.534 122.820 0.003 0.000 1.877 89 A HA 0.073 4.390 4.320 -0.004 0.000 0.216 89 A C 2.333 179.861 177.584 -0.094 0.000 1.186 89 A CA 1.315 53.332 52.037 -0.033 0.000 0.620 89 A CB -0.475 18.506 19.000 -0.032 0.000 0.822 89 A HN 0.266 nan 8.150 nan 0.000 0.443 90 L N -0.196 120.967 121.223 -0.100 0.000 1.990 90 L HA -0.209 4.129 4.340 -0.004 0.000 0.213 90 L C 3.052 179.855 176.870 -0.112 0.000 1.072 90 L CA 2.075 56.788 54.840 -0.213 0.000 0.755 90 L CB -1.469 40.585 42.059 -0.009 0.000 0.889 90 L HN 0.435 nan 8.230 nan 0.000 0.432 91 A N -0.673 122.192 122.820 0.075 0.000 1.884 91 A HA -0.284 4.034 4.320 -0.004 0.000 0.219 91 A C 2.464 180.106 177.584 0.097 0.000 1.197 91 A CA 2.201 54.324 52.037 0.145 0.000 0.637 91 A CB -0.561 18.505 19.000 0.110 0.000 0.827 91 A HN 0.423 nan 8.150 nan 0.000 0.450 92 R N -0.883 119.633 120.500 0.027 0.000 2.073 92 R HA -0.067 4.271 4.340 -0.004 0.000 0.234 92 R C 2.519 178.808 176.300 -0.018 0.000 1.134 92 R CA 1.223 57.333 56.100 0.015 0.000 0.952 92 R CB -0.563 29.739 30.300 0.004 0.000 0.850 92 R HN 0.523 nan 8.270 nan 0.000 0.433 93 A N 0.577 123.325 122.820 -0.120 0.000 2.024 93 A HA -0.147 4.170 4.320 -0.004 0.000 0.220 93 A C 1.428 178.928 177.584 -0.140 0.000 1.164 93 A CA 1.286 53.201 52.037 -0.204 0.000 0.643 93 A CB -0.377 18.390 19.000 -0.389 0.000 0.806 93 A HN 0.217 nan 8.150 nan 0.000 0.451 94 F N -0.631 119.333 119.950 0.022 0.000 2.732 94 F HA 0.347 4.871 4.527 -0.004 0.000 0.303 94 F C 1.841 177.658 175.800 0.029 0.000 1.110 94 F CA -0.311 57.703 58.000 0.024 0.000 1.355 94 F CB -0.554 38.463 39.000 0.029 0.000 1.081 94 F HN 0.328 nan 8.300 nan 0.000 0.565 95 G N 0.562 109.469 108.800 0.177 0.000 2.203 95 G HA2 -0.278 3.679 3.960 -0.004 0.000 0.263 95 G HA3 -0.278 3.679 3.960 -0.004 0.000 0.263 95 G C 0.312 175.285 174.900 0.122 0.000 1.012 95 G CA -0.070 45.101 45.100 0.118 0.000 0.749 95 G HN 0.242 nan 8.290 nan 0.000 0.512 96 Q N -0.475 119.417 119.800 0.153 0.000 2.288 96 Q HA 0.396 4.734 4.340 -0.004 0.000 0.254 96 Q C 0.530 176.594 176.000 0.105 0.000 0.932 96 Q CA -0.216 55.670 55.803 0.138 0.000 0.902 96 Q CB 1.256 30.092 28.738 0.164 0.000 1.203 96 Q HN 0.529 nan 8.270 nan 0.000 0.415 97 R N 2.982 123.537 120.500 0.091 0.000 2.310 97 R HA 0.448 4.786 4.340 -0.004 0.000 0.324 97 R C -0.732 175.608 176.300 0.067 0.000 0.955 97 R CA -0.353 55.788 56.100 0.069 0.000 0.830 97 R CB 0.494 30.820 30.300 0.043 0.000 1.154 97 R HN 0.521 nan 8.270 nan 0.000 0.458 98 L N 2.840 124.100 121.223 0.060 0.000 2.360 98 L HA 0.541 4.879 4.340 -0.004 0.000 0.271 98 L C 0.077 176.941 176.870 -0.010 0.000 1.057 98 L CA -0.486 54.377 54.840 0.037 0.000 0.803 98 L CB 1.817 43.901 42.059 0.042 0.000 1.207 98 L HN 0.763 nan 8.230 nan 0.000 0.445 99 S N 1.602 117.261 115.700 -0.068 0.000 2.625 99 S HA 0.829 5.297 4.470 -0.004 0.000 0.271 99 S C -0.954 173.559 174.600 -0.145 0.000 1.161 99 S CA -1.021 57.129 58.200 -0.084 0.000 0.820 99 S CB 2.157 65.332 63.200 -0.042 0.000 1.137 99 S HN 0.523 nan 8.310 nan 0.000 0.470 100 M N 1.606 121.127 119.600 -0.133 0.000 2.575 100 M HA 0.468 4.946 4.480 -0.004 0.000 0.284 100 M C -1.703 174.554 176.300 -0.072 0.000 1.253 100 M CA -0.498 54.719 55.300 -0.138 0.000 0.861 100 M CB 2.464 34.948 32.600 -0.192 0.000 1.733 100 M HN 0.892 nan 8.290 nan 0.000 0.462 101 H N 1.841 120.831 119.070 -0.134 0.000 3.036 101 H HA 0.472 5.026 4.556 -0.004 0.000 0.295 101 H C -2.813 172.464 175.328 -0.085 0.000 1.124 101 H CA -1.958 54.035 56.048 -0.091 0.000 1.507 101 H CB 1.158 30.868 29.762 -0.086 0.000 1.591 101 H HN 0.238 nan 8.280 nan 0.000 0.510 102 P HA 0.089 nan 4.420 nan 0.000 0.269 102 P C 0.618 177.991 177.300 0.122 0.000 1.217 102 P CA -0.024 63.131 63.100 0.092 0.000 0.783 102 P CB 0.803 32.551 31.700 0.081 0.000 0.898 103 G N 0.725 109.560 108.800 0.059 0.000 2.667 103 G HA2 0.038 3.996 3.960 -0.004 0.000 0.250 103 G HA3 0.038 3.996 3.960 -0.004 0.000 0.250 103 G C 0.911 175.846 174.900 0.059 0.000 1.212 103 G CA -0.256 44.867 45.100 0.039 0.000 0.874 103 G HN 0.638 nan 8.290 nan 0.000 0.561 104 Q N -0.975 118.806 119.800 -0.032 0.000 2.173 104 Q HA -0.242 4.096 4.340 -0.004 0.000 0.208 104 Q C 1.307 177.229 176.000 -0.129 0.000 0.989 104 Q CA 1.891 57.616 55.803 -0.130 0.000 0.872 104 Q CB -0.368 28.178 28.738 -0.320 0.000 0.909 104 Q HN 0.594 nan 8.270 nan 0.000 0.420 105 Y N 0.644 121.001 120.300 0.094 0.000 2.502 105 Y HA 0.208 4.756 4.550 -0.003 0.000 0.295 105 Y C 0.183 176.156 175.900 0.122 0.000 1.193 105 Y CA -0.473 57.693 58.100 0.110 0.000 1.295 105 Y CB 0.717 39.238 38.460 0.101 0.000 1.059 105 Y HN -0.083 nan 8.280 nan 0.000 0.514 106 V N 2.077 122.127 119.914 0.227 0.000 2.339 106 V HA 0.153 4.271 4.120 -0.004 0.000 0.261 106 V C -0.174 176.046 176.094 0.210 0.000 1.058 106 V CA -0.331 62.085 62.300 0.193 0.000 0.897 106 V CB 0.220 32.133 31.823 0.151 0.000 1.052 106 V HN 0.249 nan 8.190 nan 0.000 0.480 107 N N 7.028 125.862 118.700 0.225 0.000 2.640 107 N HA 0.398 5.135 4.740 -0.004 0.000 0.262 107 N C -2.276 173.369 175.510 0.225 0.000 1.174 107 N CA -1.752 51.461 53.050 0.271 0.000 0.791 107 N CB 2.564 41.254 38.487 0.338 0.000 1.279 107 N HN 0.142 nan 8.380 nan 0.000 0.535 108 P HA 0.135 nan 4.420 nan 0.000 0.237 108 P C 1.018 178.391 177.300 0.122 0.000 1.178 108 P CA 0.515 63.649 63.100 0.057 0.000 0.766 108 P CB 0.242 31.850 31.700 -0.153 0.000 0.876 109 G N -0.804 108.186 108.800 0.317 0.000 3.042 109 G HA2 -0.033 3.925 3.960 -0.004 0.000 0.212 109 G HA3 -0.033 3.925 3.960 -0.004 0.000 0.212 109 G C 0.516 175.537 174.900 0.201 0.000 1.166 109 G CA 0.041 45.328 45.100 0.311 0.000 0.767 109 G HN 0.303 nan 8.290 nan 0.000 0.546 110 S N 1.286 117.059 115.700 0.122 0.000 2.560 110 S HA 0.198 4.666 4.470 -0.004 0.000 0.284 110 S C -0.321 174.153 174.600 -0.210 0.000 1.327 110 S CA -0.908 57.178 58.200 -0.191 0.000 1.055 110 S CB 1.467 64.547 63.200 -0.200 0.000 0.868 110 S HN 0.076 nan 8.310 nan 0.000 0.506 111 P HA -0.061 nan 4.420 nan 0.000 0.220 111 P C 0.058 177.270 177.300 -0.147 0.000 1.148 111 P CA 0.649 63.639 63.100 -0.183 0.000 0.803 111 P CB -0.143 31.447 31.700 -0.184 0.000 0.782 112 D N 1.138 121.421 120.400 -0.194 0.000 2.336 112 D HA 0.059 4.697 4.640 -0.004 0.000 0.249 112 D C -1.204 175.056 176.300 -0.067 0.000 1.213 112 D CA -2.328 51.606 54.000 -0.110 0.000 0.870 112 D CB 0.988 41.726 40.800 -0.103 0.000 1.076 112 D HN 0.054 nan 8.370 nan 0.000 0.483 113 P HA -0.141 nan 4.420 nan 0.000 0.219 113 P C 0.983 178.271 177.300 -0.021 0.000 1.146 113 P CA 0.659 63.742 63.100 -0.028 0.000 0.808 113 P CB 0.624 32.310 31.700 -0.022 0.000 0.779 114 E N -0.255 119.932 120.200 -0.022 0.000 2.208 114 E HA -0.048 4.300 4.350 -0.004 0.000 0.193 114 E C 2.003 178.599 176.600 -0.008 0.000 0.988 114 E CA 0.591 56.982 56.400 -0.016 0.000 0.828 114 E CB -0.529 29.160 29.700 -0.018 0.000 0.763 114 E HN 0.106 nan 8.360 nan 0.000 0.478 115 V N 0.178 120.089 119.914 -0.005 0.000 2.649 115 V HA -0.132 3.986 4.120 -0.004 0.000 0.248 115 V C 2.411 178.525 176.094 0.035 0.000 1.054 115 V CA 0.701 63.016 62.300 0.024 0.000 1.073 115 V CB -0.070 31.774 31.823 0.035 0.000 0.699 115 V HN 0.046 nan 8.190 nan 0.000 0.463 116 V N 0.109 120.030 119.914 0.012 0.000 2.295 116 V HA -0.231 3.887 4.120 -0.004 0.000 0.246 116 V C 2.591 178.691 176.094 0.010 0.000 1.049 116 V CA 2.232 64.540 62.300 0.013 0.000 1.024 116 V CB -0.500 31.320 31.823 -0.005 0.000 0.648 116 V HN 0.552 nan 8.190 nan 0.000 0.447 117 E N 0.354 120.555 120.200 0.003 0.000 2.077 117 E HA -0.179 4.168 4.350 -0.004 0.000 0.193 117 E C 2.364 178.971 176.600 0.011 0.000 0.989 117 E CA 1.248 57.649 56.400 0.002 0.000 0.800 117 E CB -0.192 29.505 29.700 -0.005 0.000 0.746 117 E HN 0.302 nan 8.360 nan 0.000 0.452 118 R N -0.062 120.446 120.500 0.014 0.000 2.092 118 R HA 0.042 4.380 4.340 -0.004 0.000 0.231 118 R C 2.509 178.840 176.300 0.052 0.000 1.119 118 R CA 1.121 57.235 56.100 0.023 0.000 0.970 118 R CB -0.732 29.578 30.300 0.016 0.000 0.864 118 R HN 0.132 nan 8.270 nan 0.000 0.440 119 S N 1.393 117.129 115.700 0.060 0.000 2.355 119 S HA -0.021 4.447 4.470 -0.004 0.000 0.222 119 S C 2.093 176.723 174.600 0.051 0.000 1.031 119 S CA 0.857 59.102 58.200 0.075 0.000 0.993 119 S CB -0.165 63.087 63.200 0.088 0.000 0.859 119 S HN 0.196 nan 8.310 nan 0.000 0.453 120 L N 1.071 122.310 121.223 0.026 0.000 2.131 120 L HA -0.122 4.216 4.340 -0.004 0.000 0.210 120 L C 2.683 179.577 176.870 0.039 0.000 1.092 120 L CA 0.998 55.845 54.840 0.012 0.000 0.759 120 L CB -0.613 41.441 42.059 -0.008 0.000 0.903 120 L HN 0.315 nan 8.230 nan 0.000 0.435 121 A N -0.035 122.816 122.820 0.051 0.000 1.873 121 A HA -0.246 4.072 4.320 -0.004 0.000 0.215 121 A C 2.202 179.860 177.584 0.123 0.000 1.186 121 A CA 1.810 53.893 52.037 0.076 0.000 0.616 121 A CB -0.419 18.614 19.000 0.056 0.000 0.823 121 A HN 0.359 nan 8.150 nan 0.000 0.442 122 E N 0.123 120.392 120.200 0.116 0.000 2.110 122 E HA -0.123 4.224 4.350 -0.004 0.000 0.193 122 E C 1.818 178.507 176.600 0.147 0.000 0.988 122 E CA 1.202 57.703 56.400 0.169 0.000 0.804 122 E CB -0.372 29.405 29.700 0.128 0.000 0.745 122 E HN 0.600 nan 8.360 nan 0.000 0.458 123 L N -0.277 120.992 121.223 0.077 0.000 2.056 123 L HA -0.104 4.234 4.340 -0.004 0.000 0.207 123 L C 2.650 179.537 176.870 0.028 0.000 1.078 123 L CA 1.362 56.218 54.840 0.027 0.000 0.749 123 L CB -0.275 41.786 42.059 0.004 0.000 0.901 123 L HN 0.054 nan 8.230 nan 0.000 0.433 124 R N -1.150 119.392 120.500 0.070 0.000 2.096 124 R HA -0.215 4.123 4.340 -0.004 0.000 0.235 124 R C 2.299 178.684 176.300 0.142 0.000 1.127 124 R CA 1.679 57.833 56.100 0.089 0.000 0.968 124 R CB -0.490 29.866 30.300 0.093 0.000 0.861 124 R HN 0.348 nan 8.270 nan 0.000 0.440 125 Y N 1.079 121.421 120.300 0.070 0.000 2.163 125 Y HA -0.146 4.402 4.550 -0.003 0.000 0.288 125 Y C 2.146 178.063 175.900 0.028 0.000 1.136 125 Y CA 1.490 59.654 58.100 0.107 0.000 1.147 125 Y CB -0.557 37.895 38.460 -0.014 0.000 0.987 125 Y HN -0.133 nan 8.280 nan 0.000 0.509 126 S N 0.956 116.336 115.700 -0.533 0.000 2.359 126 S HA -0.237 4.231 4.470 -0.004 0.000 0.224 126 S C 2.314 176.676 174.600 -0.396 0.000 1.035 126 S CA 1.526 59.352 58.200 -0.623 0.000 1.018 126 S CB -1.034 61.958 63.200 -0.348 0.000 0.876 126 S HN 0.701 nan 8.310 nan 0.000 0.448 127 A N 1.631 124.323 122.820 -0.213 0.000 1.933 127 A HA -0.104 4.214 4.320 -0.004 0.000 0.218 127 A C 2.055 179.550 177.584 -0.148 0.000 1.175 127 A CA 1.821 53.749 52.037 -0.181 0.000 0.628 127 A CB -0.510 18.535 19.000 0.075 0.000 0.814 127 A HN 0.338 nan 8.150 nan 0.000 0.444 128 R N -0.471 120.021 120.500 -0.014 0.000 2.081 128 R HA -0.072 4.266 4.340 -0.004 0.000 0.235 128 R C 1.801 178.150 176.300 0.082 0.000 1.131 128 R CA 1.458 57.611 56.100 0.089 0.000 0.960 128 R CB -1.059 29.368 30.300 0.211 0.000 0.856 128 R HN 0.359 nan 8.270 nan 0.000 0.436 129 L N 0.515 121.755 121.223 0.030 0.000 1.971 129 L HA -0.157 4.181 4.340 -0.004 0.000 0.215 129 L C 2.185 178.984 176.870 -0.118 0.000 1.072 129 L CA 1.860 56.681 54.840 -0.030 0.000 0.758 129 L CB -0.887 40.987 42.059 -0.308 0.000 0.889 129 L HN 0.298 nan 8.230 nan 0.000 0.433 130 L N -1.558 119.478 121.223 -0.311 0.000 2.081 130 L HA -0.269 4.069 4.340 -0.004 0.000 0.212 130 L C 2.444 179.177 176.870 -0.229 0.000 1.080 130 L CA 1.465 56.051 54.840 -0.424 0.000 0.754 130 L CB -0.675 40.783 42.059 -1.002 0.000 0.893 130 L HN 0.252 nan 8.230 nan 0.000 0.433 131 S N -0.115 115.509 115.700 -0.126 0.000 2.368 131 S HA -0.094 4.374 4.470 -0.004 0.000 0.224 131 S C 1.958 176.599 174.600 0.068 0.000 1.029 131 S CA 1.030 59.285 58.200 0.092 0.000 0.988 131 S CB -0.235 63.055 63.200 0.150 0.000 0.838 131 S HN 0.299 nan 8.310 nan 0.000 0.462 132 L N 0.855 122.115 121.223 0.061 0.000 2.131 132 L HA -0.040 4.298 4.340 -0.004 0.000 0.210 132 L C 1.800 178.714 176.870 0.073 0.000 1.092 132 L CA 0.928 55.818 54.840 0.083 0.000 0.759 132 L CB -0.403 41.741 42.059 0.143 0.000 0.903 132 L HN 0.292 nan 8.230 nan 0.000 0.435 133 L N -0.428 120.825 121.223 0.049 0.000 2.554 133 L HA 0.104 4.442 4.340 -0.004 0.000 0.226 133 L C 1.298 178.195 176.870 0.046 0.000 1.137 133 L CA 0.337 55.203 54.840 0.042 0.000 0.863 133 L CB -0.485 41.585 42.059 0.018 0.000 0.985 133 L HN 0.407 nan 8.230 nan 0.000 0.451 134 G N 1.040 109.875 108.800 0.058 0.000 2.338 134 G HA2 -0.264 3.694 3.960 -0.004 0.000 0.296 134 G HA3 -0.264 3.694 3.960 -0.004 0.000 0.296 134 G C 0.272 175.220 174.900 0.081 0.000 1.040 134 G CA 0.244 45.387 45.100 0.072 0.000 1.004 134 G HN 0.480 nan 8.290 nan 0.000 0.509 135 A N 0.157 123.036 122.820 0.099 0.000 2.774 135 A HA 0.649 4.967 4.320 -0.004 0.000 0.326 135 A C 1.401 179.108 177.584 0.205 0.000 1.478 135 A CA 0.235 52.340 52.037 0.113 0.000 1.099 135 A CB 0.267 19.303 19.000 0.061 0.000 1.148 135 A HN 0.368 nan 8.150 nan 0.000 0.519 136 E N 1.655 121.940 120.200 0.142 0.000 2.058 136 E HA -0.198 4.150 4.350 -0.004 0.000 0.194 136 E C 0.538 177.213 176.600 0.125 0.000 0.997 136 E CA 1.755 58.225 56.400 0.117 0.000 0.801 136 E CB -0.043 29.692 29.700 0.058 0.000 0.746 136 E HN 0.913 nan 8.360 nan 0.000 0.450 137 D N 0.085 120.558 120.400 0.122 0.000 2.336 137 D HA 0.086 4.724 4.640 -0.004 0.000 0.228 137 D C 0.759 177.160 176.300 0.168 0.000 1.120 137 D CA -0.079 53.995 54.000 0.124 0.000 0.839 137 D CB -0.639 40.212 40.800 0.085 0.000 0.932 137 D HN -0.056 nan 8.370 nan 0.000 0.509 138 G N 0.042 108.980 108.800 0.230 0.000 2.491 138 G HA2 0.382 4.340 3.960 -0.004 0.000 0.238 138 G HA3 0.382 4.340 3.960 -0.004 0.000 0.238 138 G C -0.227 174.839 174.900 0.276 0.000 1.277 138 G CA -0.255 44.964 45.100 0.198 0.000 0.851 138 G HN 0.123 nan 8.290 nan 0.000 0.573 139 V N 2.580 122.585 119.914 0.152 0.000 2.680 139 V HA 0.480 4.598 4.120 -0.004 0.000 0.309 139 V C -0.024 176.101 176.094 0.051 0.000 1.052 139 V CA -0.798 61.597 62.300 0.157 0.000 0.908 139 V CB 1.978 33.919 31.823 0.197 0.000 1.001 139 V HN 0.655 nan 8.190 nan 0.000 0.431 140 L N 4.544 125.792 121.223 0.042 0.000 2.353 140 L HA 0.578 4.916 4.340 -0.004 0.000 0.270 140 L C -0.992 175.825 176.870 -0.089 0.000 1.003 140 L CA -0.438 54.377 54.840 -0.042 0.000 0.862 140 L CB 1.488 43.537 42.059 -0.017 0.000 1.221 140 L HN 0.480 nan 8.230 nan 0.000 0.430 141 V N 5.330 125.130 119.914 -0.190 0.000 2.439 141 V HA 0.405 4.523 4.120 -0.004 0.000 0.282 141 V C -0.282 175.548 176.094 -0.440 0.000 1.039 141 V CA -0.507 61.595 62.300 -0.329 0.000 0.913 141 V CB 1.683 33.250 31.823 -0.427 0.000 0.983 141 V HN 0.478 nan 8.190 nan 0.000 0.460 142 L N 4.805 125.860 121.223 -0.280 0.000 2.409 142 L HA 0.573 4.911 4.340 -0.004 0.000 0.272 142 L C -0.233 176.571 176.870 -0.111 0.000 0.980 142 L CA -0.250 54.512 54.840 -0.130 0.000 0.826 142 L CB 1.638 43.721 42.059 0.041 0.000 1.268 142 L HN 0.606 nan 8.230 nan 0.000 0.407 143 H N 4.367 123.494 119.070 0.094 0.000 2.615 143 H HA 0.165 4.719 4.556 -0.004 0.000 0.363 143 H C 0.622 175.871 175.328 -0.132 0.000 1.148 143 H CA -0.172 55.892 56.048 0.027 0.000 1.401 143 H CB 1.437 31.260 29.762 0.102 0.000 1.461 143 H HN 0.549 nan 8.280 nan 0.000 0.588 144 L N 1.420 122.461 121.223 -0.303 0.000 2.552 144 L HA 0.039 4.377 4.340 -0.004 0.000 0.227 144 L C 1.431 177.991 176.870 -0.516 0.000 1.146 144 L CA 1.413 55.654 54.840 -0.998 0.000 0.858 144 L CB -0.643 40.249 42.059 -1.944 0.000 0.969 144 L HN 1.066 nan 8.230 nan 0.000 0.451 145 G N -1.415 107.366 108.800 -0.032 0.000 2.796 145 G HA2 -0.136 3.822 3.960 -0.004 0.000 0.226 145 G HA3 -0.136 3.822 3.960 -0.004 0.000 0.226 145 G C 0.377 175.412 174.900 0.225 0.000 1.381 145 G CA -0.651 44.523 45.100 0.125 0.000 0.867 145 G HN 0.574 nan 8.290 nan 0.000 0.552 146 G N -0.763 108.076 108.800 0.065 0.000 2.380 146 G HA2 0.609 4.566 3.960 -0.004 0.000 0.242 146 G HA3 0.609 4.566 3.960 -0.004 0.000 0.242 146 G C 0.954 175.870 174.900 0.027 0.000 1.298 146 G CA 0.749 45.768 45.100 -0.135 0.000 0.878 146 G HN 2.083 nan 8.290 nan 0.000 0.542 147 A N 2.829 125.660 122.820 0.017 0.000 2.416 147 A HA 0.347 4.665 4.320 -0.004 0.000 0.252 147 A C 0.194 177.851 177.584 0.123 0.000 1.353 147 A CA -0.715 51.389 52.037 0.112 0.000 0.996 147 A CB -0.877 18.101 19.000 -0.037 0.000 0.961 147 A HN 0.664 nan 8.150 nan 0.000 0.523 148 Y N 0.032 120.380 120.300 0.080 0.000 2.585 148 Y HA -0.071 4.477 4.550 -0.004 0.000 0.413 148 Y C 1.770 177.698 175.900 0.045 0.000 1.201 148 Y CA 1.579 59.715 58.100 0.061 0.000 1.634 148 Y CB -0.883 37.621 38.460 0.073 0.000 1.116 148 Y HN 0.771 nan 8.280 nan 0.000 0.474 149 G N 1.248 110.129 108.800 0.135 0.000 4.951 149 G HA2 -0.284 3.673 3.960 -0.004 0.000 0.295 149 G HA3 -0.284 3.673 3.960 -0.004 0.000 0.295 149 G C -0.039 174.888 174.900 0.045 0.000 1.540 149 G CA 0.396 45.547 45.100 0.084 0.000 1.044 149 G HN 0.601 nan 8.290 nan 0.000 0.731 150 E N 0.509 120.744 120.200 0.058 0.000 2.430 150 E HA 0.456 4.803 4.350 -0.004 0.000 0.279 150 E C -0.291 176.346 176.600 0.061 0.000 1.003 150 E CA -0.374 56.040 56.400 0.023 0.000 0.801 150 E CB 1.650 31.351 29.700 0.001 0.000 1.313 150 E HN 0.699 nan 8.360 nan 0.000 0.459 151 K N -0.255 120.155 120.400 0.016 0.000 2.155 151 K HA 0.632 4.950 4.320 -0.004 0.000 0.237 151 K C 0.879 177.562 176.600 0.138 0.000 1.040 151 K CA 0.193 56.545 56.287 0.109 0.000 0.912 151 K CB 0.827 33.257 32.500 -0.117 0.000 1.137 151 K HN 0.677 nan 8.250 nan 0.000 0.498 152 G N 0.276 109.228 108.800 0.253 0.000 3.206 152 G HA2 -0.360 3.597 3.960 -0.004 0.000 0.217 152 G HA3 -0.360 3.597 3.960 -0.004 0.000 0.217 152 G C 1.141 176.132 174.900 0.152 0.000 1.350 152 G CA 0.501 45.709 45.100 0.180 0.000 0.836 152 G HN 0.661 nan 8.290 nan 0.000 0.548 153 K N 1.412 121.891 120.400 0.131 0.000 2.057 153 K HA 0.248 4.566 4.320 -0.004 0.000 0.206 153 K C 2.925 179.612 176.600 0.146 0.000 1.050 153 K CA 1.832 58.188 56.287 0.115 0.000 0.935 153 K CB -0.388 32.168 32.500 0.093 0.000 0.715 153 K HN 0.683 nan 8.250 nan 0.000 0.439 154 A N 1.616 124.554 122.820 0.197 0.000 1.902 154 A HA -0.169 4.149 4.320 -0.004 0.000 0.217 154 A C 2.131 179.847 177.584 0.220 0.000 1.181 154 A CA 1.318 53.502 52.037 0.245 0.000 0.623 154 A CB -0.615 18.586 19.000 0.334 0.000 0.818 154 A HN 0.384 nan 8.150 nan 0.000 0.443 155 L N -0.409 120.944 121.223 0.216 0.000 2.042 155 L HA -0.178 4.160 4.340 -0.004 0.000 0.210 155 L C 2.558 179.506 176.870 0.130 0.000 1.076 155 L CA 2.336 57.223 54.840 0.078 0.000 0.749 155 L CB -0.354 41.779 42.059 0.124 0.000 0.893 155 L HN 0.454 nan 8.230 nan 0.000 0.432 156 R N -0.745 119.831 120.500 0.127 0.000 2.081 156 R HA -0.151 4.186 4.340 -0.004 0.000 0.235 156 R C 2.489 178.846 176.300 0.096 0.000 1.131 156 R CA 1.537 57.696 56.100 0.097 0.000 0.960 156 R CB -0.159 30.188 30.300 0.079 0.000 0.856 156 R HN 0.355 nan 8.270 nan 0.000 0.436 157 R N -0.646 119.922 120.500 0.113 0.000 2.081 157 R HA -0.160 4.178 4.340 -0.004 0.000 0.235 157 R C 2.193 178.554 176.300 0.102 0.000 1.131 157 R CA 1.669 57.825 56.100 0.092 0.000 0.960 157 R CB -0.478 29.881 30.300 0.097 0.000 0.856 157 R HN 0.216 nan 8.270 nan 0.000 0.436 158 F N 1.168 121.112 119.950 -0.010 0.000 2.091 158 F HA -0.283 4.242 4.527 -0.004 0.000 0.299 158 F C 2.095 177.864 175.800 -0.052 0.000 1.103 158 F CA 1.598 59.573 58.000 -0.041 0.000 1.228 158 F CB -0.256 38.686 39.000 -0.097 0.000 0.984 158 F HN -0.256 nan 8.300 nan 0.000 0.477 159 V N 0.050 120.014 119.914 0.083 0.000 2.358 159 V HA -0.259 3.859 4.120 -0.004 0.000 0.246 159 V C 2.205 178.260 176.094 -0.066 0.000 1.047 159 V CA 2.196 64.489 62.300 -0.012 0.000 1.035 159 V CB -0.708 31.146 31.823 0.052 0.000 0.658 159 V HN 0.330 nan 8.190 nan 0.000 0.452 160 E N 0.502 120.684 120.200 -0.031 0.000 2.051 160 E HA -0.202 4.146 4.350 -0.004 0.000 0.192 160 E C 2.013 178.573 176.600 -0.066 0.000 0.991 160 E CA 1.406 57.785 56.400 -0.036 0.000 0.799 160 E CB -0.206 29.488 29.700 -0.011 0.000 0.748 160 E HN 0.544 nan 8.360 nan 0.000 0.449 161 N N 0.202 118.849 118.700 -0.087 0.000 2.459 161 N HA -0.087 4.651 4.740 -0.004 0.000 0.181 161 N C 1.138 176.555 175.510 -0.155 0.000 1.046 161 N CA 0.621 53.608 53.050 -0.105 0.000 0.904 161 N CB 0.159 38.590 38.487 -0.093 0.000 0.964 161 N HN 0.094 nan 8.380 nan 0.000 0.444 162 L N 0.540 121.631 121.223 -0.220 0.000 2.590 162 L HA 0.149 4.487 4.340 -0.004 0.000 0.227 162 L C 2.043 178.824 176.870 -0.149 0.000 1.099 162 L CA 0.593 55.294 54.840 -0.231 0.000 0.872 162 L CB -0.370 41.461 42.059 -0.379 0.000 1.088 162 L HN 0.210 nan 8.230 nan 0.000 0.479 163 R N -0.939 119.492 120.500 -0.114 0.000 2.189 163 R HA 0.027 4.365 4.340 -0.004 0.000 0.218 163 R C 1.887 178.147 176.300 -0.066 0.000 1.074 163 R CA 1.293 57.343 56.100 -0.083 0.000 0.991 163 R CB -0.684 29.578 30.300 -0.063 0.000 0.883 163 R HN 0.133 nan 8.270 nan 0.000 0.457 164 G N 1.105 109.868 108.800 -0.062 0.000 2.430 164 G HA2 -0.119 3.839 3.960 -0.004 0.000 0.216 164 G HA3 -0.119 3.839 3.960 -0.004 0.000 0.216 164 G C 0.280 175.152 174.900 -0.047 0.000 1.146 164 G CA -0.149 44.923 45.100 -0.048 0.000 0.793 164 G HN 0.262 nan 8.290 nan 0.000 0.537 165 E N 1.283 121.450 120.200 -0.056 0.000 1.774 165 E HA 0.087 4.435 4.350 -0.004 0.000 0.265 165 E C 0.620 177.195 176.600 -0.042 0.000 1.207 165 E CA 0.002 56.375 56.400 -0.045 0.000 1.054 165 E CB 1.095 30.762 29.700 -0.055 0.000 1.074 165 E HN 0.310 nan 8.360 nan 0.000 0.433 166 E N 1.892 122.071 120.200 -0.035 0.000 2.216 166 E HA -0.125 4.223 4.350 -0.004 0.000 0.192 166 E C 1.614 178.190 176.600 -0.039 0.000 0.988 166 E CA 0.677 57.051 56.400 -0.044 0.000 0.834 166 E CB 0.211 29.886 29.700 -0.042 0.000 0.772 166 E HN 0.473 nan 8.360 nan 0.000 0.479 167 E N -0.556 119.642 120.200 -0.004 0.000 2.106 167 E HA -0.122 4.226 4.350 -0.004 0.000 0.192 167 E C 1.822 178.479 176.600 0.095 0.000 0.984 167 E CA 0.940 57.366 56.400 0.043 0.000 0.806 167 E CB 0.237 29.985 29.700 0.081 0.000 0.750 167 E HN 0.111 nan 8.360 nan 0.000 0.458 168 V N 1.283 121.233 119.914 0.060 0.000 2.358 168 V HA -0.242 3.876 4.120 -0.004 0.000 0.246 168 V C 2.330 178.439 176.094 0.026 0.000 1.047 168 V CA 1.288 63.628 62.300 0.067 0.000 1.035 168 V CB -0.324 31.502 31.823 0.004 0.000 0.658 168 V HN 0.330 nan 8.190 nan 0.000 0.452 169 L N -0.394 120.804 121.223 -0.042 0.000 2.362 169 L HA -0.105 4.233 4.340 -0.004 0.000 0.219 169 L C 2.605 179.393 176.870 -0.136 0.000 1.134 169 L CA 1.063 55.851 54.840 -0.087 0.000 0.807 169 L CB -0.532 41.471 42.059 -0.093 0.000 0.927 169 L HN 0.262 nan 8.230 nan 0.000 0.447 170 R N -0.543 119.838 120.500 -0.199 0.000 2.120 170 R HA -0.176 4.162 4.340 -0.004 0.000 0.234 170 R C 1.539 177.519 176.300 -0.534 0.000 1.123 170 R CA 1.629 57.480 56.100 -0.417 0.000 0.975 170 R CB 0.064 29.995 30.300 -0.613 0.000 0.866 170 R HN 0.332 nan 8.270 nan 0.000 0.446 171 Y N -1.156 119.111 120.300 -0.055 0.000 2.483 171 Y HA 0.168 4.716 4.550 -0.004 0.000 0.258 171 Y C 0.180 176.037 175.900 -0.072 0.000 1.083 171 Y CA -0.785 57.286 58.100 -0.049 0.000 1.283 171 Y CB 0.206 38.639 38.460 -0.044 0.000 1.178 171 Y HN -0.040 nan 8.280 nan 0.000 0.515 172 L N 1.569 122.810 121.223 0.029 0.000 2.499 172 L HA 0.425 4.763 4.340 -0.004 0.000 0.273 172 L C 0.079 176.883 176.870 -0.110 0.000 1.195 172 L CA -0.154 54.664 54.840 -0.036 0.000 0.882 172 L CB -0.013 42.009 42.059 -0.062 0.000 1.133 172 L HN 0.135 nan 8.230 nan 0.000 0.483 173 A N 5.810 128.561 122.820 -0.115 0.000 2.515 173 A HA 0.788 5.106 4.320 -0.004 0.000 0.296 173 A C -1.368 176.139 177.584 -0.128 0.000 1.094 173 A CA -0.726 51.199 52.037 -0.187 0.000 0.718 173 A CB 1.154 20.035 19.000 -0.198 0.000 1.307 173 A HN 0.655 nan 8.150 nan 0.000 0.408 174 L N 0.841 121.990 121.223 -0.123 0.000 2.334 174 L HA 0.785 5.123 4.340 -0.004 0.000 0.276 174 L C 0.341 177.167 176.870 -0.074 0.000 1.014 174 L CA -0.660 54.130 54.840 -0.083 0.000 0.815 174 L CB 1.950 43.978 42.059 -0.052 0.000 1.268 174 L HN 0.847 nan 8.230 nan 0.000 0.428 175 A N 2.151 124.926 122.820 -0.074 0.000 2.355 175 A HA 0.566 4.884 4.320 -0.004 0.000 0.324 175 A C -0.699 177.023 177.584 0.229 0.000 1.117 175 A CA -0.834 51.214 52.037 0.019 0.000 0.785 175 A CB 1.072 20.014 19.000 -0.097 0.000 1.254 175 A HN 0.783 nan 8.150 nan 0.000 0.453 176 N N 2.176 121.038 118.700 0.270 0.000 2.525 176 N HA 0.176 4.913 4.740 -0.004 0.000 0.271 176 N C -1.069 174.669 175.510 0.380 0.000 1.194 176 N CA -0.139 53.094 53.050 0.306 0.000 0.964 176 N CB 1.194 39.834 38.487 0.256 0.000 1.126 176 N HN 0.764 nan 8.380 nan 0.000 0.452 177 D N -0.242 120.245 120.400 0.145 0.000 2.449 177 D HA 0.067 4.705 4.640 -0.004 0.000 0.250 177 D C 0.616 176.770 176.300 -0.244 0.000 1.050 177 D CA -0.481 53.336 54.000 -0.306 0.000 1.024 177 D CB 1.333 41.889 40.800 -0.407 0.000 1.218 177 D HN 0.652 nan 8.370 nan 0.000 0.566 178 E N 0.126 120.059 120.200 -0.445 0.000 2.427 178 E HA -0.081 4.267 4.350 -0.004 0.000 0.196 178 E C 1.132 177.645 176.600 -0.146 0.000 1.028 178 E CA 0.508 56.796 56.400 -0.187 0.000 0.864 178 E CB 0.363 29.977 29.700 -0.144 0.000 0.813 178 E HN 0.388 nan 8.360 nan 0.000 0.514 179 R N -0.260 120.134 120.500 -0.176 0.000 2.006 179 R HA 0.331 4.669 4.340 -0.004 0.000 0.181 179 R C 2.449 178.624 176.300 -0.208 0.000 1.617 179 R CA 0.143 56.143 56.100 -0.167 0.000 1.276 179 R CB 0.046 30.246 30.300 -0.167 0.000 1.107 179 R HN 0.066 nan 8.270 nan 0.000 0.474 180 L N -1.041 120.018 121.223 -0.274 0.000 2.253 180 L HA 0.119 4.457 4.340 -0.004 0.000 0.205 180 L C -0.028 176.424 176.870 -0.696 0.000 1.078 180 L CA 0.480 54.976 54.840 -0.573 0.000 0.805 180 L CB 0.201 41.770 42.059 -0.817 0.000 0.963 180 L HN 0.166 nan 8.230 nan 0.000 0.459 181 W N 1.479 122.729 121.300 -0.083 0.000 2.338 181 W HA 0.299 4.957 4.660 -0.004 0.000 0.315 181 W C 0.025 176.533 176.519 -0.019 0.000 1.005 181 W CA -1.042 56.270 57.345 -0.056 0.000 1.380 181 W CB 0.345 29.762 29.460 -0.071 0.000 1.235 181 W HN -0.019 nan 8.180 nan 0.000 0.409 182 N N -0.219 118.578 118.700 0.161 0.000 2.379 182 N HA 0.220 4.958 4.740 -0.004 0.000 0.260 182 N C 0.611 176.230 175.510 0.182 0.000 1.254 182 N CA -0.621 52.514 53.050 0.142 0.000 0.958 182 N CB 0.309 38.839 38.487 0.072 0.000 1.208 182 N HN 0.138 nan 8.380 nan 0.000 0.532 183 V N -0.009 120.019 119.914 0.189 0.000 2.287 183 V HA -0.237 3.881 4.120 -0.004 0.000 0.248 183 V C 2.286 178.454 176.094 0.123 0.000 1.053 183 V CA 1.960 64.358 62.300 0.163 0.000 1.027 183 V CB -1.037 30.888 31.823 0.170 0.000 0.646 183 V HN 0.703 nan 8.190 nan 0.000 0.447 184 E N -0.200 120.069 120.200 0.115 0.000 2.070 184 E HA -0.291 4.057 4.350 -0.004 0.000 0.197 184 E C 2.287 178.946 176.600 0.099 0.000 1.004 184 E CA 1.870 58.325 56.400 0.090 0.000 0.805 184 E CB -0.132 29.614 29.700 0.077 0.000 0.744 184 E HN 0.691 nan 8.360 nan 0.000 0.451 185 E N -0.234 120.049 120.200 0.138 0.000 2.106 185 E HA -0.145 4.203 4.350 -0.004 0.000 0.192 185 E C 2.100 178.790 176.600 0.151 0.000 0.984 185 E CA 0.911 57.428 56.400 0.196 0.000 0.806 185 E CB 0.164 30.069 29.700 0.341 0.000 0.750 185 E HN 0.075 nan 8.360 nan 0.000 0.458 186 V N 1.162 121.149 119.914 0.122 0.000 2.453 186 V HA -0.193 3.925 4.120 -0.004 0.000 0.247 186 V C 2.176 178.274 176.094 0.007 0.000 1.048 186 V CA 1.126 63.442 62.300 0.027 0.000 1.049 186 V CB -0.274 31.578 31.823 0.048 0.000 0.672 186 V HN 0.270 nan 8.190 nan 0.000 0.457 187 L N -0.380 120.864 121.223 0.035 0.000 2.127 187 L HA -0.199 4.139 4.340 -0.004 0.000 0.211 187 L C 2.646 179.521 176.870 0.009 0.000 1.089 187 L CA 1.557 56.409 54.840 0.019 0.000 0.757 187 L CB -0.493 41.587 42.059 0.036 0.000 0.899 187 L HN 0.262 nan 8.230 nan 0.000 0.434 188 K N -0.135 120.279 120.400 0.023 0.000 2.031 188 K HA -0.101 4.216 4.320 -0.004 0.000 0.205 188 K C 2.153 178.757 176.600 0.007 0.000 1.049 188 K CA 1.251 57.551 56.287 0.023 0.000 0.939 188 K CB -0.022 32.506 32.500 0.047 0.000 0.717 188 K HN 0.268 nan 8.250 nan 0.000 0.438 189 A N 1.233 124.046 122.820 -0.011 0.000 1.877 189 A HA -0.103 4.215 4.320 -0.004 0.000 0.216 189 A C 2.329 179.911 177.584 -0.004 0.000 1.186 189 A CA 1.957 53.983 52.037 -0.018 0.000 0.620 189 A CB -0.658 18.279 19.000 -0.106 0.000 0.822 189 A HN 0.383 nan 8.150 nan 0.000 0.443 190 A N -0.430 122.373 122.820 -0.028 0.000 1.908 190 A HA -0.224 4.093 4.320 -0.004 0.000 0.218 190 A C 2.046 179.595 177.584 -0.059 0.000 1.181 190 A CA 1.894 53.899 52.037 -0.053 0.000 0.627 190 A CB -0.581 18.369 19.000 -0.084 0.000 0.818 190 A HN 0.669 nan 8.150 nan 0.000 0.445 191 E N -0.314 119.861 120.200 -0.042 0.000 2.110 191 E HA -0.107 4.241 4.350 -0.004 0.000 0.193 191 E C 2.102 178.683 176.600 -0.031 0.000 0.988 191 E CA 0.872 57.249 56.400 -0.037 0.000 0.804 191 E CB -0.220 29.468 29.700 -0.020 0.000 0.745 191 E HN 0.561 nan 8.360 nan 0.000 0.458 192 A N 0.551 123.360 122.820 -0.018 0.000 1.969 192 A HA -0.100 4.218 4.320 -0.004 0.000 0.218 192 A C 2.011 179.579 177.584 -0.027 0.000 1.169 192 A CA 0.906 52.935 52.037 -0.013 0.000 0.635 192 A CB -0.266 18.737 19.000 0.004 0.000 0.810 192 A HN 0.289 nan 8.150 nan 0.000 0.445 193 L N -1.612 119.589 121.223 -0.037 0.000 2.554 193 L HA 0.235 4.573 4.340 -0.004 0.000 0.225 193 L C 1.529 178.355 176.870 -0.074 0.000 1.104 193 L CA 0.488 55.293 54.840 -0.058 0.000 0.866 193 L CB 0.011 42.031 42.059 -0.065 0.000 1.047 193 L HN 0.536 nan 8.230 nan 0.000 0.468 194 G N 1.385 110.139 108.800 -0.076 0.000 2.221 194 G HA2 -0.225 3.733 3.960 -0.004 0.000 0.265 194 G HA3 -0.225 3.733 3.960 -0.004 0.000 0.265 194 G C 0.068 174.891 174.900 -0.128 0.000 1.041 194 G CA 0.354 45.400 45.100 -0.091 0.000 0.807 194 G HN 0.267 nan 8.290 nan 0.000 0.502 195 V N -3.304 116.519 119.914 -0.151 0.000 2.919 195 V HA 0.981 5.099 4.120 -0.004 0.000 0.316 195 V C -1.757 174.152 176.094 -0.308 0.000 1.077 195 V CA -2.322 59.847 62.300 -0.218 0.000 0.977 195 V CB 2.225 33.939 31.823 -0.182 0.000 1.039 195 V HN 0.137 nan 8.190 nan 0.000 0.441 196 P HA 0.409 nan 4.420 nan 0.000 0.277 196 P C -0.933 176.007 177.300 -0.600 0.000 1.271 196 P CA -0.388 62.219 63.100 -0.821 0.000 0.795 196 P CB 1.366 31.975 31.700 -1.818 0.000 1.101 197 V N 0.645 120.289 119.914 -0.451 0.000 2.448 197 V HA 0.211 4.329 4.120 -0.004 0.000 0.295 197 V C 0.159 176.379 176.094 0.210 0.000 1.025 197 V CA -0.758 61.493 62.300 -0.081 0.000 0.859 197 V CB 1.956 33.785 31.823 0.009 0.000 0.988 197 V HN 0.215 nan 8.190 nan 0.000 0.431 198 V N 5.856 125.864 119.914 0.158 0.000 2.333 198 V HA 0.291 4.409 4.120 -0.004 0.000 0.274 198 V C 0.102 176.218 176.094 0.036 0.000 1.028 198 V CA -0.495 61.892 62.300 0.146 0.000 0.851 198 V CB 1.631 33.403 31.823 -0.085 0.000 1.000 198 V HN 0.634 nan 8.190 nan 0.000 0.456 199 V N 4.625 124.593 119.914 0.090 0.000 2.455 199 V HA 0.187 4.305 4.120 -0.004 0.000 0.273 199 V C 0.407 176.511 176.094 0.018 0.000 1.045 199 V CA -0.182 62.159 62.300 0.068 0.000 0.976 199 V CB 1.299 33.163 31.823 0.069 0.000 0.993 199 V HN 0.851 nan 8.190 nan 0.000 0.475 200 D N 4.019 124.457 120.400 0.063 0.000 2.443 200 D HA 0.108 4.746 4.640 -0.004 0.000 0.221 200 D C 1.412 177.741 176.300 0.049 0.000 1.097 200 D CA 0.155 54.182 54.000 0.046 0.000 0.865 200 D CB 1.834 42.680 40.800 0.077 0.000 1.034 200 D HN 0.736 nan 8.370 nan 0.000 0.511 201 T N 1.845 116.405 114.554 0.010 0.000 2.699 201 T HA -0.253 4.095 4.350 -0.004 0.000 0.268 201 T C 1.916 176.641 174.700 0.042 0.000 1.036 201 T CA 0.821 62.937 62.100 0.027 0.000 1.147 201 T CB -0.160 68.689 68.868 -0.032 0.000 0.862 201 T HN 0.339 nan 8.240 nan 0.000 0.446 202 L N 0.970 122.158 121.223 -0.057 0.000 2.056 202 L HA 0.068 4.405 4.340 -0.004 0.000 0.207 202 L C 2.495 179.402 176.870 0.061 0.000 1.078 202 L CA 1.752 56.557 54.840 -0.058 0.000 0.749 202 L CB -0.893 41.053 42.059 -0.188 0.000 0.901 202 L HN 0.459 nan 8.230 nan 0.000 0.433 203 H N -2.126 116.977 119.070 0.055 0.000 2.353 203 H HA -0.184 4.371 4.556 -0.003 0.000 0.300 203 H C 2.043 177.410 175.328 0.066 0.000 1.090 203 H CA 1.202 57.287 56.048 0.062 0.000 1.327 203 H CB -0.113 29.714 29.762 0.109 0.000 1.383 203 H HN 0.505 nan 8.280 nan 0.000 0.508 204 H N 1.044 120.199 119.070 0.142 0.000 2.353 204 H HA -0.077 4.477 4.556 -0.003 0.000 0.300 204 H C 2.285 177.641 175.328 0.046 0.000 1.090 204 H CA 1.206 57.302 56.048 0.081 0.000 1.327 204 H CB 0.013 29.810 29.762 0.058 0.000 1.383 204 H HN 0.403 nan 8.280 nan 0.000 0.508 205 A N 1.326 124.158 122.820 0.021 0.000 1.883 205 A HA -0.141 4.177 4.320 -0.004 0.000 0.217 205 A C 2.823 180.359 177.584 -0.080 0.000 1.186 205 A CA 1.528 53.540 52.037 -0.041 0.000 0.624 205 A CB -0.928 18.084 19.000 0.020 0.000 0.822 205 A HN 0.437 nan 8.150 nan 0.000 0.444 206 L N -1.382 119.823 121.223 -0.031 0.000 2.093 206 L HA -0.062 4.276 4.340 -0.004 0.000 0.208 206 L C 0.959 177.789 176.870 -0.068 0.000 1.085 206 L CA 1.199 56.020 54.840 -0.032 0.000 0.755 206 L CB -0.186 41.877 42.059 0.008 0.000 0.904 206 L HN 0.475 nan 8.230 nan 0.000 0.435 207 N N -0.876 117.772 118.700 -0.087 0.000 2.752 207 N HA 0.149 4.887 4.740 -0.004 0.000 0.260 207 N C -2.084 173.327 175.510 -0.165 0.000 1.562 207 N CA -1.425 51.565 53.050 -0.099 0.000 0.788 207 N CB 0.869 39.321 38.487 -0.059 0.000 1.192 207 N HN -0.161 nan 8.380 nan 0.000 0.503 208 P HA 0.206 nan 4.420 nan 0.000 0.230 208 P C 0.948 178.151 177.300 -0.162 0.000 1.168 208 P CA 0.887 63.686 63.100 -0.503 0.000 0.793 208 P CB 0.402 31.819 31.700 -0.473 0.000 0.851 209 G N 2.259 111.009 108.800 -0.084 0.000 2.543 209 G HA2 -0.325 3.633 3.960 -0.004 0.000 0.286 209 G HA3 -0.325 3.633 3.960 -0.004 0.000 0.286 209 G C 0.707 175.598 174.900 -0.015 0.000 1.153 209 G CA 0.611 45.697 45.100 -0.024 0.000 0.968 209 G HN 0.468 nan 8.290 nan 0.000 0.544 210 R N -0.020 120.491 120.500 0.019 0.000 2.535 210 R HA 0.436 4.773 4.340 -0.004 0.000 0.323 210 R C 0.525 176.856 176.300 0.051 0.000 0.979 210 R CA -0.228 55.886 56.100 0.022 0.000 1.120 210 R CB 0.101 30.410 30.300 0.014 0.000 1.306 210 R HN 0.440 nan 8.270 nan 0.000 0.540 211 L N 2.983 124.266 121.223 0.099 0.000 2.305 211 L HA 0.464 4.802 4.340 -0.004 0.000 0.281 211 L C -2.248 174.753 176.870 0.218 0.000 1.085 211 L CA -2.343 52.580 54.840 0.138 0.000 0.813 211 L CB 0.744 42.893 42.059 0.150 0.000 1.157 211 L HN -0.220 nan 8.230 nan 0.000 0.436 212 P HA 0.056 nan 4.420 nan 0.000 0.274 212 P C 0.533 177.890 177.300 0.094 0.000 1.246 212 P CA -0.633 62.558 63.100 0.151 0.000 0.795 212 P CB 0.806 32.542 31.700 0.060 0.000 1.006 213 L N 2.104 123.374 121.223 0.077 0.000 1.971 213 L HA -0.249 4.088 4.340 -0.004 0.000 0.215 213 L C 2.081 178.832 176.870 -0.199 0.000 1.072 213 L CA 2.092 56.809 54.840 -0.206 0.000 0.758 213 L CB -1.415 40.598 42.059 -0.076 0.000 0.889 213 L HN 0.439 nan 8.230 nan 0.000 0.433 214 E N -0.434 119.699 120.200 -0.113 0.000 2.171 214 E HA -0.324 4.024 4.350 -0.004 0.000 0.197 214 E C 1.957 178.477 176.600 -0.134 0.000 0.997 214 E CA 1.714 58.038 56.400 -0.127 0.000 0.810 214 E CB -0.637 29.015 29.700 -0.079 0.000 0.738 214 E HN 0.722 nan 8.360 nan 0.000 0.467 215 E N 1.449 121.594 120.200 -0.091 0.000 2.107 215 E HA 0.007 4.355 4.350 -0.004 0.000 0.191 215 E C 2.033 178.585 176.600 -0.080 0.000 0.982 215 E CA 1.502 57.864 56.400 -0.063 0.000 0.809 215 E CB -0.318 29.373 29.700 -0.015 0.000 0.756 215 E HN 0.278 nan 8.360 nan 0.000 0.459 216 A N 0.629 123.373 122.820 -0.127 0.000 1.902 216 A HA -0.107 4.211 4.320 -0.004 0.000 0.217 216 A C 2.276 179.785 177.584 -0.125 0.000 1.181 216 A CA 1.363 53.320 52.037 -0.133 0.000 0.623 216 A CB -0.737 18.078 19.000 -0.307 0.000 0.818 216 A HN 0.334 nan 8.150 nan 0.000 0.443 217 L N -1.473 119.615 121.223 -0.224 0.000 2.017 217 L HA -0.154 4.184 4.340 -0.004 0.000 0.208 217 L C 2.796 179.432 176.870 -0.389 0.000 1.073 217 L CA 1.729 56.350 54.840 -0.365 0.000 0.745 217 L CB -0.437 41.262 42.059 -0.600 0.000 0.894 217 L HN 0.347 nan 8.230 nan 0.000 0.432 218 R N -0.008 120.323 120.500 -0.281 0.000 2.152 218 R HA -0.104 4.234 4.340 -0.004 0.000 0.232 218 R C 2.196 178.479 176.300 -0.028 0.000 1.117 218 R CA 1.033 57.033 56.100 -0.165 0.000 0.981 218 R CB -0.025 30.204 30.300 -0.117 0.000 0.870 218 R HN 0.318 nan 8.270 nan 0.000 0.451 219 L N -1.233 119.985 121.223 -0.008 0.000 2.127 219 L HA 0.068 4.406 4.340 -0.004 0.000 0.203 219 L C 2.414 179.349 176.870 0.109 0.000 1.080 219 L CA 0.862 55.729 54.840 0.045 0.000 0.768 219 L CB -0.375 41.703 42.059 0.031 0.000 0.924 219 L HN 0.235 nan 8.230 nan 0.000 0.444 220 A N -0.151 122.760 122.820 0.151 0.000 1.930 220 A HA -0.174 4.144 4.320 -0.004 0.000 0.217 220 A C 2.006 179.877 177.584 0.480 0.000 1.175 220 A CA 1.134 53.334 52.037 0.272 0.000 0.627 220 A CB -0.570 18.612 19.000 0.303 0.000 0.815 220 A HN 0.240 nan 8.150 nan 0.000 0.443 221 F N 0.324 120.378 119.950 0.172 0.000 2.095 221 F HA -0.040 4.484 4.527 -0.005 0.000 0.298 221 F C -0.391 175.555 175.800 0.244 0.000 1.104 221 F CA 1.307 59.439 58.000 0.219 0.000 1.232 221 F CB -1.883 37.168 39.000 0.085 0.000 0.987 221 F HN 0.189 nan 8.300 nan 0.000 0.475 222 P HA -0.118 nan 4.420 nan 0.000 0.223 222 P C 1.522 178.902 177.300 0.132 0.000 1.144 222 P CA 1.881 65.092 63.100 0.185 0.000 0.783 222 P CB -0.582 31.191 31.700 0.122 0.000 0.771 223 T N -6.039 108.584 114.554 0.115 0.000 3.072 223 T HA -0.112 4.236 4.350 -0.004 0.000 0.266 223 T C 0.215 174.800 174.700 -0.192 0.000 1.127 223 T CA 0.047 62.103 62.100 -0.073 0.000 1.107 223 T CB -0.745 68.019 68.868 -0.173 0.000 0.910 223 T HN -0.015 nan 8.240 nan 0.000 0.513 224 W N 1.903 123.183 121.300 -0.034 0.000 2.338 224 W HA 0.625 5.284 4.660 -0.002 0.000 0.307 224 W C 1.108 177.597 176.519 -0.050 0.000 1.167 224 W CA -1.523 55.784 57.345 -0.064 0.000 1.208 224 W CB 1.042 30.429 29.460 -0.122 0.000 1.228 224 W HN -0.126 nan 8.180 nan 0.000 0.499 225 R N 2.284 122.872 120.500 0.147 0.000 2.070 225 R HA 0.010 4.348 4.340 -0.004 0.000 0.232 225 R C 1.745 178.110 176.300 0.109 0.000 1.138 225 R CA 1.316 57.470 56.100 0.089 0.000 0.936 225 R CB -1.307 29.017 30.300 0.042 0.000 0.839 225 R HN 0.603 nan 8.270 nan 0.000 0.429 226 G N 1.025 109.913 108.800 0.146 0.000 2.679 226 G HA2 0.142 4.100 3.960 -0.004 0.000 0.202 226 G HA3 0.142 4.100 3.960 -0.004 0.000 0.202 226 G C -0.717 174.193 174.900 0.016 0.000 1.566 226 G CA -0.535 44.614 45.100 0.081 0.000 1.074 226 G HN 0.299 nan 8.290 nan 0.000 0.564 227 R N 0.489 120.929 120.500 -0.100 0.000 2.297 227 R HA 0.420 4.757 4.340 -0.004 0.000 0.308 227 R C -2.720 173.192 176.300 -0.647 0.000 1.029 227 R CA -1.368 54.565 56.100 -0.278 0.000 0.929 227 R CB 0.930 31.097 30.300 -0.221 0.000 1.046 227 R HN 0.151 nan 8.270 nan 0.000 0.461 231 H N 3.064 122.122 119.070 -0.019 0.000 2.476 231 H HA 0.700 5.254 4.556 -0.004 0.000 0.328 231 H C -0.870 174.391 175.328 -0.111 0.000 1.073 231 H CA -0.716 55.303 56.048 -0.048 0.000 1.229 231 H CB 2.132 31.885 29.762 -0.014 0.000 1.432 231 H HN 0.421 nan 8.280 nan 0.000 0.477 232 L N 3.463 124.653 121.223 -0.056 0.000 2.333 232 L HA 0.730 5.068 4.340 -0.004 0.000 0.280 232 L C -1.117 175.626 176.870 -0.213 0.000 1.004 232 L CA -0.222 54.498 54.840 -0.200 0.000 0.820 232 L CB 1.046 42.862 42.059 -0.405 0.000 1.247 232 L HN 0.767 nan 8.230 nan 0.000 0.416 233 A N 2.909 125.598 122.820 -0.218 0.000 2.594 233 A HA 0.906 5.224 4.320 -0.004 0.000 0.291 233 A C -1.194 176.268 177.584 -0.203 0.000 1.105 233 A CA -0.596 51.299 52.037 -0.236 0.000 0.694 233 A CB 1.687 20.434 19.000 -0.421 0.000 1.291 233 A HN 0.594 nan 8.150 nan 0.000 0.410 234 S N 0.169 115.773 115.700 -0.159 0.000 2.536 234 S HA 0.523 4.991 4.470 -0.004 0.000 0.298 234 S C -0.501 174.047 174.600 -0.087 0.000 1.083 234 S CA -0.439 57.706 58.200 -0.091 0.000 0.995 234 S CB 1.624 64.809 63.200 -0.024 0.000 1.058 234 S HN 0.789 nan 8.310 nan 0.000 0.488 235 Q N 2.345 122.111 119.800 -0.056 0.000 2.300 235 Q HA 0.043 4.381 4.340 -0.004 0.000 0.280 235 Q C -0.415 175.589 176.000 0.007 0.000 1.033 235 Q CA 0.344 56.131 55.803 -0.028 0.000 0.903 235 Q CB 0.380 29.110 28.738 -0.013 0.000 1.195 235 Q HN 0.552 nan 8.270 nan 0.000 0.386 236 D N 5.458 125.874 120.400 0.027 0.000 2.371 236 D HA 0.037 4.675 4.640 -0.004 0.000 0.256 236 D C -1.671 174.649 176.300 0.033 0.000 1.193 236 D CA -1.508 52.520 54.000 0.047 0.000 0.881 236 D CB 1.224 42.063 40.800 0.065 0.000 1.143 236 D HN 0.490 nan 8.370 nan 0.000 0.473 237 P HA -0.038 nan 4.420 nan 0.000 0.230 237 P C 0.524 177.836 177.300 0.019 0.000 1.158 237 P CA 0.754 63.867 63.100 0.022 0.000 0.769 237 P CB 0.414 32.128 31.700 0.023 0.000 0.807 238 K N -0.844 119.570 120.400 0.022 0.000 2.360 238 K HA 0.163 4.481 4.320 -0.004 0.000 0.196 238 K C 0.853 177.464 176.600 0.018 0.000 1.049 238 K CA 0.196 56.493 56.287 0.017 0.000 1.049 238 K CB 0.638 33.148 32.500 0.016 0.000 0.881 238 K HN 0.182 nan 8.250 nan 0.000 0.542 239 K N 1.592 122.007 120.400 0.025 0.000 2.258 239 K HA 0.268 4.586 4.320 -0.004 0.000 0.236 239 K C -0.136 176.477 176.600 0.022 0.000 1.008 239 K CA -0.959 55.343 56.287 0.026 0.000 0.869 239 K CB 1.243 33.766 32.500 0.039 0.000 1.171 239 K HN -0.007 nan 8.250 nan 0.000 0.447 240 R N 0.522 121.034 120.500 0.019 0.000 2.758 240 R HA 0.048 4.386 4.340 -0.004 0.000 0.263 240 R C -2.559 173.751 176.300 0.017 0.000 1.010 240 R CA -1.021 55.087 56.100 0.013 0.000 1.114 240 R CB -1.051 29.254 30.300 0.008 0.000 0.985 240 R HN 0.219 nan 8.270 nan 0.000 0.439 241 P HA -0.006 nan 4.420 nan 0.000 0.261 241 P C 0.684 177.997 177.300 0.022 0.000 1.183 241 P CA 1.553 64.658 63.100 0.008 0.000 0.761 241 P CB 0.458 32.153 31.700 -0.008 0.000 0.785 242 G N 2.198 111.023 108.800 0.041 0.000 2.258 242 G HA2 -0.206 3.752 3.960 -0.004 0.000 0.233 242 G HA3 -0.206 3.752 3.960 -0.004 0.000 0.233 242 G C 0.444 175.431 174.900 0.145 0.000 1.006 242 G CA -0.036 45.119 45.100 0.091 0.000 0.620 242 G HN 0.845 nan 8.290 nan 0.000 0.511 243 A N 1.415 124.304 122.820 0.115 0.000 2.511 243 A HA 0.522 4.840 4.320 -0.004 0.000 0.242 243 A C 0.364 178.047 177.584 0.165 0.000 1.069 243 A CA 0.082 52.216 52.037 0.162 0.000 0.763 243 A CB -0.103 18.953 19.000 0.093 0.000 1.001 243 A HN 0.548 nan 8.150 nan 0.000 0.498 244 H N 1.318 120.402 119.070 0.024 0.000 2.646 244 H HA 0.357 4.911 4.556 -0.004 0.000 0.325 244 H C 0.810 176.158 175.328 0.033 0.000 1.075 244 H CA 0.188 56.244 56.048 0.014 0.000 1.421 244 H CB 1.206 30.962 29.762 -0.009 0.000 1.461 244 H HN 0.862 nan 8.280 nan 0.000 0.525 245 A N 3.173 126.054 122.820 0.101 0.000 2.366 245 A HA -0.001 4.317 4.320 -0.004 0.000 0.249 245 A C 0.912 178.588 177.584 0.153 0.000 1.084 245 A CA -0.360 51.750 52.037 0.122 0.000 0.794 245 A CB 0.079 19.131 19.000 0.086 0.000 1.034 245 A HN 0.825 nan 8.150 nan 0.000 0.491 246 F N 0.265 120.242 119.950 0.046 0.000 2.269 246 F HA -0.011 4.514 4.527 -0.004 0.000 0.301 246 F C 1.236 177.066 175.800 0.050 0.000 1.082 246 F CA 2.007 60.031 58.000 0.041 0.000 1.360 246 F CB 0.099 39.117 39.000 0.029 0.000 1.041 246 F HN 0.620 nan 8.300 nan 0.000 0.512 247 R N 0.072 120.670 120.500 0.164 0.000 2.604 247 R HA 0.432 4.770 4.340 -0.004 0.000 0.281 247 R C -1.789 174.577 176.300 0.110 0.000 1.020 247 R CA -0.734 55.441 56.100 0.126 0.000 0.899 247 R CB 1.669 32.108 30.300 0.231 0.000 1.205 247 R HN -0.182 nan 8.270 nan 0.000 0.450 248 V N 4.241 124.218 119.914 0.106 0.000 2.479 248 V HA 0.078 4.196 4.120 -0.004 0.000 0.281 248 V C 0.719 176.915 176.094 0.170 0.000 1.031 248 V CA 0.060 62.412 62.300 0.087 0.000 1.038 248 V CB 0.880 32.698 31.823 -0.007 0.000 0.981 248 V HN 0.949 nan 8.190 nan 0.000 0.478 249 T N 2.789 117.415 114.554 0.120 0.000 2.900 249 T HA 0.153 4.501 4.350 -0.004 0.000 0.307 249 T C 1.125 175.930 174.700 0.175 0.000 1.065 249 T CA -0.305 61.872 62.100 0.128 0.000 1.105 249 T CB 0.827 69.745 68.868 0.084 0.000 0.979 249 T HN 0.561 nan 8.240 nan 0.000 0.544 250 R N 0.569 121.161 120.500 0.154 0.000 2.096 250 R HA -0.083 4.255 4.340 -0.004 0.000 0.235 250 R C 2.313 178.706 176.300 0.155 0.000 1.127 250 R CA 1.606 57.803 56.100 0.161 0.000 0.968 250 R CB -0.345 30.010 30.300 0.092 0.000 0.861 250 R HN 0.814 nan 8.270 nan 0.000 0.440 251 E N 0.309 120.574 120.200 0.108 0.000 2.058 251 E HA -0.197 4.151 4.350 -0.004 0.000 0.194 251 E C 1.553 178.211 176.600 0.098 0.000 0.997 251 E CA 1.629 58.081 56.400 0.087 0.000 0.801 251 E CB -0.187 29.548 29.700 0.059 0.000 0.746 251 E HN 0.297 nan 8.360 nan 0.000 0.450 252 D N -0.870 119.586 120.400 0.093 0.000 2.178 252 D HA -0.143 4.495 4.640 -0.004 0.000 0.202 252 D C 1.426 177.768 176.300 0.071 0.000 0.974 252 D CA 0.568 54.600 54.000 0.052 0.000 0.841 252 D CB -0.146 40.654 40.800 0.000 0.000 0.953 252 D HN 0.270 nan 8.370 nan 0.000 0.478 253 W N 1.750 123.061 121.300 0.019 0.000 2.409 253 W HA -0.048 4.611 4.660 -0.002 0.000 0.299 253 W C 1.908 178.436 176.519 0.015 0.000 1.203 253 W CA 0.849 58.206 57.345 0.020 0.000 1.298 253 W CB -0.138 29.335 29.460 0.022 0.000 1.127 253 W HN 0.106 nan 8.180 nan 0.000 0.528 254 E N -0.331 120.031 120.200 0.269 0.000 2.106 254 E HA -0.199 4.148 4.350 -0.004 0.000 0.192 254 E C 2.135 178.801 176.600 0.111 0.000 0.984 254 E CA 1.129 57.625 56.400 0.159 0.000 0.806 254 E CB -0.275 29.487 29.700 0.103 0.000 0.750 254 E HN 0.200 nan 8.360 nan 0.000 0.458 255 R N 0.286 120.838 120.500 0.088 0.000 2.105 255 R HA -0.147 4.191 4.340 -0.004 0.000 0.239 255 R C 2.374 178.696 176.300 0.038 0.000 1.135 255 R CA 0.863 56.993 56.100 0.051 0.000 0.967 255 R CB -0.255 30.068 30.300 0.038 0.000 0.861 255 R HN 0.129 nan 8.270 nan 0.000 0.442 256 L N 0.763 122.013 121.223 0.045 0.000 2.068 256 L HA -0.050 4.288 4.340 -0.004 0.000 0.204 256 L C 1.894 178.806 176.870 0.069 0.000 1.076 256 L CA 1.501 56.354 54.840 0.023 0.000 0.753 256 L CB -0.274 41.757 42.059 -0.047 0.000 0.910 256 L HN 0.089 nan 8.230 nan 0.000 0.439 257 L N -1.145 120.165 121.223 0.145 0.000 2.046 257 L HA -0.186 4.152 4.340 -0.004 0.000 0.208 257 L C 2.491 179.402 176.870 0.069 0.000 1.077 257 L CA 1.329 56.252 54.840 0.137 0.000 0.747 257 L CB -0.878 41.283 42.059 0.170 0.000 0.896 257 L HN 0.220 nan 8.230 nan 0.000 0.432 258 S N 0.126 115.858 115.700 0.053 0.000 2.370 258 S HA -0.181 4.286 4.470 -0.004 0.000 0.226 258 S C 2.022 176.620 174.600 -0.003 0.000 1.033 258 S CA 1.424 59.639 58.200 0.024 0.000 1.011 258 S CB -0.264 62.950 63.200 0.023 0.000 0.852 258 S HN 0.518 nan 8.310 nan 0.000 0.457 259 A N 0.408 123.217 122.820 -0.017 0.000 2.208 259 A HA 0.316 4.634 4.320 -0.004 0.000 0.209 259 A C 0.698 178.212 177.584 -0.116 0.000 1.161 259 A CA 0.061 52.059 52.037 -0.065 0.000 0.782 259 A CB -0.290 18.664 19.000 -0.077 0.000 0.816 259 A HN 0.405 nan 8.150 nan 0.000 0.477 260 L N 1.126 122.304 121.223 -0.074 0.000 2.418 260 L HA 0.147 4.485 4.340 -0.004 0.000 0.274 260 L C -1.184 175.626 176.870 -0.099 0.000 1.135 260 L CA -1.183 53.599 54.840 -0.097 0.000 0.870 260 L CB 0.880 42.962 42.059 0.039 0.000 1.154 260 L HN 0.182 nan 8.230 nan 0.000 0.462 261 P HA 0.186 nan 4.420 nan 0.000 0.255 261 P C 0.330 177.650 177.300 0.034 0.000 1.248 261 P CA 0.277 63.316 63.100 -0.102 0.000 0.807 261 P CB 0.806 32.393 31.700 -0.187 0.000 1.150 262 G N -0.254 108.626 108.800 0.134 0.000 2.430 262 G HA2 0.401 4.359 3.960 -0.004 0.000 0.300 262 G HA3 0.401 4.359 3.960 -0.004 0.000 0.300 262 G C -3.435 171.598 174.900 0.222 0.000 1.330 262 G CA -0.894 44.318 45.100 0.187 0.000 0.813 262 G HN -0.307 nan 8.290 nan 0.000 0.487 263 P HA 0.486 nan 4.420 nan 0.000 0.267 263 P C -0.269 177.033 177.300 0.004 0.000 1.200 263 P CA 0.354 63.490 63.100 0.060 0.000 0.772 263 P CB 1.321 33.027 31.700 0.009 0.000 0.855 264 A N 1.483 124.287 122.820 -0.026 0.000 2.606 264 A HA 0.535 4.853 4.320 -0.004 0.000 0.293 264 A C -1.523 175.987 177.584 -0.122 0.000 1.082 264 A CA -0.613 51.326 52.037 -0.164 0.000 0.685 264 A CB 1.107 20.098 19.000 -0.015 0.000 1.284 264 A HN 0.382 nan 8.150 nan 0.000 0.408 265 D N 1.215 121.489 120.400 -0.212 0.000 2.274 265 D HA 0.462 5.100 4.640 -0.004 0.000 0.239 265 D C -0.638 175.618 176.300 -0.072 0.000 1.104 265 D CA 0.126 54.055 54.000 -0.119 0.000 0.840 265 D CB 1.674 42.382 40.800 -0.154 0.000 1.100 265 D HN 0.169 nan 8.370 nan 0.000 0.477 266 V N 3.473 123.397 119.914 0.016 0.000 2.350 266 V HA 0.228 4.346 4.120 -0.004 0.000 0.276 266 V C 0.162 176.289 176.094 0.056 0.000 1.028 266 V CA -0.771 61.548 62.300 0.031 0.000 0.860 266 V CB 1.353 33.201 31.823 0.042 0.000 0.990 266 V HN 0.437 nan 8.190 nan 0.000 0.453 267 M N 7.246 126.879 119.600 0.054 0.000 2.077 267 M HA 0.391 4.869 4.480 -0.004 0.000 0.348 267 M C -0.640 175.640 176.300 -0.033 0.000 1.252 267 M CA 0.093 55.405 55.300 0.020 0.000 1.096 267 M CB 0.955 33.542 32.600 -0.021 0.000 1.568 267 M HN 0.368 nan 8.290 nan 0.000 0.456 268 V N 6.265 126.184 119.914 0.009 0.000 2.387 268 V HA 0.129 4.247 4.120 -0.004 0.000 0.260 268 V C 0.142 176.226 176.094 -0.016 0.000 1.054 268 V CA -0.110 62.171 62.300 -0.032 0.000 0.967 268 V CB -0.185 31.674 31.823 0.059 0.000 1.036 268 V HN 0.758 nan 8.190 nan 0.000 0.481 269 E N 4.232 124.408 120.200 -0.040 0.000 2.069 269 E HA 0.556 4.904 4.350 -0.004 0.000 0.254 269 E C 0.062 176.739 176.600 0.129 0.000 1.088 269 E CA -0.122 56.297 56.400 0.032 0.000 1.017 269 E CB 0.932 30.695 29.700 0.105 0.000 1.226 269 E HN 0.795 nan 8.360 nan 0.000 0.458 270 A N 1.547 124.378 122.820 0.017 0.000 2.356 270 A HA 0.378 4.696 4.320 -0.004 0.000 0.323 270 A C 0.595 178.101 177.584 -0.130 0.000 1.119 270 A CA -0.730 51.290 52.037 -0.029 0.000 0.790 270 A CB 1.168 20.113 19.000 -0.092 0.000 1.273 270 A HN 0.186 nan 8.150 nan 0.000 0.452 271 K N 1.231 121.544 120.400 -0.146 0.000 2.280 271 K HA -0.031 4.287 4.320 -0.004 0.000 0.202 271 K C 1.670 177.966 176.600 -0.507 0.000 1.047 271 K CA 1.682 57.863 56.287 -0.177 0.000 0.942 271 K CB -0.287 32.247 32.500 0.057 0.000 0.739 271 K HN 0.766 nan 8.250 nan 0.000 0.457 272 G N 0.084 108.254 108.800 -1.050 0.000 2.920 272 G HA2 -0.092 3.865 3.960 -0.004 0.000 0.208 272 G HA3 -0.092 3.865 3.960 -0.004 0.000 0.208 272 G C 0.063 174.634 174.900 -0.548 0.000 1.159 272 G CA -0.070 44.236 45.100 -1.322 0.000 0.784 272 G HN 0.065 nan 8.290 nan 0.000 0.535 273 K N 0.450 120.634 120.400 -0.360 0.000 1.751 273 K HA -0.252 4.066 4.320 -0.004 0.000 0.134 273 K C 1.793 178.141 176.600 -0.421 0.000 1.167 273 K CA 1.790 57.905 56.287 -0.287 0.000 0.330 273 K CB -1.431 30.888 32.500 -0.302 0.000 0.663 273 K HN 0.471 nan 8.250 nan 0.000 0.817 274 E N 2.517 122.202 120.200 -0.858 0.000 2.409 274 E HA -0.158 4.190 4.350 -0.004 0.000 0.198 274 E C 1.116 177.606 176.600 -0.184 0.000 1.024 274 E CA 1.364 57.263 56.400 -0.837 0.000 0.861 274 E CB -0.072 28.874 29.700 -1.257 0.000 0.788 274 E HN 0.511 nan 8.360 nan 0.000 0.521 275 Q N 0.198 119.887 119.800 -0.185 0.000 2.360 275 Q HA 0.148 4.486 4.340 -0.004 0.000 0.202 275 Q C 1.740 177.727 176.000 -0.021 0.000 0.915 275 Q CA 0.769 56.547 55.803 -0.041 0.000 0.943 275 Q CB 0.426 29.147 28.738 -0.028 0.000 1.064 275 Q HN 0.419 nan 8.270 nan 0.000 0.511 276 G N 0.620 109.377 108.800 -0.071 0.000 2.848 276 G HA2 0.073 4.030 3.960 -0.004 0.000 0.208 276 G HA3 0.073 4.030 3.960 -0.004 0.000 0.208 276 G C 0.581 175.575 174.900 0.156 0.000 1.152 276 G CA 0.004 45.077 45.100 -0.046 0.000 0.789 276 G HN 0.055 nan 8.290 nan 0.000 0.531 277 L N 0.000 121.375 121.223 0.253 0.000 2.949 277 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 277 L CA 0.000 55.090 54.840 0.418 0.000 0.813 277 L CB 0.000 42.215 42.059 0.261 0.000 0.961 277 L HN 0.000 nan 8.230 nan 0.000 0.502