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 1lbx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDERDALRIS REIAGEVRKA IASMPLRERV KDVGMGKDGT PTKAADRVAE DATA SEQUENCE DAALEILRKE RVTVVTEESG VLGEGDVFVA LDPLDGTFNA TRGIPVYSVS DATA SEQUENCE LCFSYSDKLK DAFFGYVYNL ATGDEYYADS SGAYRNGERI EVSDAEELYC DATA SEQUENCE NAIIYYPDRK FPFKRMRIFG SAATELCFFA DGSFDCFLDI RPGKMLRIYD DATA SEQUENCE AAAGVFIAEK AGGKVTELDG ESLGNKKFDM QERLNIVAAN EKLHPKLLEL DATA SEQUENCE IK 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 0.000 176.331 176.300 0.051 0.000 1.140 1 M CA 0.000 55.326 55.300 0.043 0.000 0.988 1 M CB 0.000 32.658 32.600 0.097 0.000 1.302 2 D N 1.648 122.095 120.400 0.078 0.000 2.614 2 D HA 0.283 4.929 4.640 0.010 0.000 0.264 2 D C 0.326 176.740 176.300 0.190 0.000 1.092 2 D CA -0.463 53.630 54.000 0.154 0.000 1.071 2 D CB 0.624 41.482 40.800 0.096 0.000 1.443 2 D HN 0.737 nan 8.370 nan 0.000 0.528 3 E N -0.097 120.249 120.200 0.243 0.000 2.472 3 E HA -0.127 4.229 4.350 0.010 0.000 0.200 3 E C 1.165 177.684 176.600 -0.136 0.000 1.046 3 E CA 0.542 57.012 56.400 0.117 0.000 0.871 3 E CB -0.140 29.789 29.700 0.381 0.000 0.806 3 E HN 0.324 nan 8.360 nan 0.000 0.533 4 R N 0.868 121.312 120.500 -0.093 0.000 2.100 4 R HA -0.007 4.339 4.340 0.010 0.000 0.220 4 R C 1.638 177.774 176.300 -0.273 0.000 1.091 4 R CA 1.223 57.235 56.100 -0.146 0.000 0.986 4 R CB -0.035 30.229 30.300 -0.061 0.000 0.888 4 R HN 0.153 nan 8.270 nan 0.000 0.444 5 D N 1.493 121.734 120.400 -0.264 0.000 2.117 5 D HA -0.082 4.564 4.640 0.010 0.000 0.198 5 D C 1.943 177.910 176.300 -0.554 0.000 0.982 5 D CA 1.411 55.227 54.000 -0.307 0.000 0.828 5 D CB -0.326 40.357 40.800 -0.194 0.000 0.967 5 D HN 0.200 nan 8.370 nan 0.000 0.464 6 A N 1.117 123.415 122.820 -0.870 0.000 1.948 6 A HA -0.185 4.141 4.320 0.010 0.000 0.220 6 A C 2.173 178.800 177.584 -1.595 0.000 1.177 6 A CA 1.300 52.358 52.037 -1.631 0.000 0.636 6 A CB -0.698 16.979 19.000 -2.204 0.000 0.815 6 A HN 0.256 nan 8.150 nan 0.000 0.449 7 L N -0.054 120.295 121.223 -1.458 0.000 2.044 7 L HA -0.063 4.283 4.340 0.010 0.000 0.205 7 L C 2.474 179.024 176.870 -0.534 0.000 1.075 7 L CA 2.495 56.816 54.840 -0.867 0.000 0.747 7 L CB -0.656 41.087 42.059 -0.526 0.000 0.903 7 L HN 0.495 nan 8.230 nan 0.000 0.435 8 R N -0.344 119.893 120.500 -0.439 0.000 2.081 8 R HA -0.154 4.192 4.340 0.010 0.000 0.235 8 R C 2.266 178.400 176.300 -0.278 0.000 1.131 8 R CA 2.172 58.097 56.100 -0.292 0.000 0.960 8 R CB -0.524 29.640 30.300 -0.227 0.000 0.856 8 R HN 0.488 nan 8.270 nan 0.000 0.436 9 I N 0.494 120.870 120.570 -0.323 0.000 2.353 9 I HA -0.176 4.000 4.170 0.010 0.000 0.248 9 I C 2.272 178.253 176.117 -0.227 0.000 1.119 9 I CA 1.069 62.235 61.300 -0.223 0.000 1.417 9 I CB -0.010 37.889 38.000 -0.169 0.000 1.078 9 I HN 0.182 nan 8.210 nan 0.000 0.421 10 S N -0.111 115.367 115.700 -0.371 0.000 2.387 10 S HA -0.111 4.365 4.470 0.010 0.000 0.226 10 S C 2.096 176.346 174.600 -0.583 0.000 1.026 10 S CA 0.966 58.871 58.200 -0.492 0.000 0.972 10 S CB -0.126 62.607 63.200 -0.777 0.000 0.814 10 S HN 0.276 nan 8.310 nan 0.000 0.477 11 R N 0.999 121.208 120.500 -0.487 0.000 2.096 11 R HA -0.025 4.321 4.340 0.010 0.000 0.235 11 R C 2.202 178.381 176.300 -0.201 0.000 1.127 11 R CA 1.343 57.283 56.100 -0.266 0.000 0.968 11 R CB -0.051 30.142 30.300 -0.178 0.000 0.861 11 R HN 0.443 nan 8.270 nan 0.000 0.440 12 E N 0.053 120.143 120.200 -0.184 0.000 2.047 12 E HA -0.174 4.183 4.350 0.010 0.000 0.191 12 E C 1.968 178.492 176.600 -0.126 0.000 0.987 12 E CA 1.340 57.660 56.400 -0.133 0.000 0.799 12 E CB -0.039 29.593 29.700 -0.113 0.000 0.752 12 E HN 0.383 nan 8.360 nan 0.000 0.449 13 I N 1.078 121.569 120.570 -0.131 0.000 2.361 13 I HA -0.229 3.947 4.170 0.010 0.000 0.251 13 I C 2.570 178.626 176.117 -0.102 0.000 1.133 13 I CA 0.758 62.002 61.300 -0.092 0.000 1.413 13 I CB -0.442 37.520 38.000 -0.064 0.000 1.073 13 I HN 0.054 nan 8.210 nan 0.000 0.424 14 A N 1.414 124.133 122.820 -0.169 0.000 1.902 14 A HA -0.097 4.229 4.320 0.010 0.000 0.217 14 A C 2.472 179.858 177.584 -0.330 0.000 1.181 14 A CA 1.884 53.739 52.037 -0.304 0.000 0.623 14 A CB -1.365 17.335 19.000 -0.500 0.000 0.818 14 A HN 0.441 nan 8.150 nan 0.000 0.443 15 G N -0.472 108.187 108.800 -0.235 0.000 2.459 15 G HA2 -0.204 3.762 3.960 0.010 0.000 0.217 15 G HA3 -0.204 3.762 3.960 0.010 0.000 0.217 15 G C 1.435 176.291 174.900 -0.073 0.000 1.183 15 G CA 1.123 46.141 45.100 -0.136 0.000 0.776 15 G HN 0.434 nan 8.290 nan 0.000 0.552 16 E N 0.300 120.461 120.200 -0.064 0.000 2.028 16 E HA -0.058 4.299 4.350 0.010 0.000 0.191 16 E C 2.912 179.504 176.600 -0.014 0.000 0.988 16 E CA 0.632 57.012 56.400 -0.033 0.000 0.799 16 E CB -0.910 28.769 29.700 -0.034 0.000 0.755 16 E HN 0.247 nan 8.360 nan 0.000 0.447 17 V N 1.335 121.241 119.914 -0.014 0.000 2.490 17 V HA -0.234 3.893 4.120 0.010 0.000 0.250 17 V C 2.546 178.672 176.094 0.053 0.000 1.061 17 V CA 1.703 64.015 62.300 0.020 0.000 1.064 17 V CB -0.452 31.392 31.823 0.034 0.000 0.670 17 V HN 0.183 nan 8.190 nan 0.000 0.461 18 R N 0.211 120.738 120.500 0.045 0.000 2.070 18 R HA -0.175 4.171 4.340 0.010 0.000 0.233 18 R C 2.482 178.830 176.300 0.080 0.000 1.137 18 R CA 1.731 57.890 56.100 0.100 0.000 0.945 18 R CB -0.194 30.164 30.300 0.096 0.000 0.845 18 R HN 0.461 nan 8.270 nan 0.000 0.430 19 K N 0.071 120.497 120.400 0.043 0.000 2.020 19 K HA -0.211 4.115 4.320 0.010 0.000 0.212 19 K C 2.146 178.768 176.600 0.036 0.000 1.050 19 K CA 1.573 57.881 56.287 0.035 0.000 0.929 19 K CB -0.412 32.097 32.500 0.016 0.000 0.714 19 K HN 0.234 nan 8.250 nan 0.000 0.443 20 A N 2.190 125.028 122.820 0.029 0.000 1.863 20 A HA -0.239 4.087 4.320 0.010 0.000 0.218 20 A C 2.177 179.780 177.584 0.031 0.000 1.233 20 A CA 2.036 54.087 52.037 0.023 0.000 0.655 20 A CB -0.719 18.292 19.000 0.018 0.000 0.839 20 A HN 0.187 nan 8.150 nan 0.000 0.454 21 I N -0.504 120.097 120.570 0.050 0.000 2.286 21 I HA -0.184 3.992 4.170 0.010 0.000 0.245 21 I C 3.006 179.160 176.117 0.062 0.000 1.104 21 I CA 1.348 62.678 61.300 0.051 0.000 1.397 21 I CB -1.797 36.251 38.000 0.078 0.000 1.072 21 I HN 0.406 nan 8.210 nan 0.000 0.417 22 A N 1.777 124.649 122.820 0.087 0.000 1.849 22 A HA -0.280 4.046 4.320 0.010 0.000 0.217 22 A C 2.568 180.185 177.584 0.055 0.000 1.202 22 A CA 3.128 55.217 52.037 0.086 0.000 0.629 22 A CB -1.187 17.866 19.000 0.088 0.000 0.834 22 A HN 0.554 nan 8.150 nan 0.000 0.447 23 S N -0.823 114.902 115.700 0.042 0.000 2.419 23 S HA -0.096 4.380 4.470 0.010 0.000 0.235 23 S C 1.098 175.710 174.600 0.021 0.000 1.019 23 S CA 1.122 59.339 58.200 0.028 0.000 0.982 23 S CB -0.691 62.522 63.200 0.022 0.000 0.789 23 S HN 0.595 nan 8.310 nan 0.000 0.490 24 M N 4.194 123.805 119.600 0.019 0.000 2.292 24 M HA 0.270 4.756 4.480 0.010 0.000 0.342 24 M C -2.368 173.935 176.300 0.005 0.000 1.538 24 M CA -2.158 53.146 55.300 0.008 0.000 1.163 24 M CB 0.750 33.352 32.600 0.002 0.000 1.823 24 M HN 0.022 nan 8.290 nan 0.000 0.462 25 P HA -0.050 nan 4.420 nan 0.000 0.271 25 P C 0.428 177.720 177.300 -0.014 0.000 1.238 25 P CA -0.074 63.025 63.100 -0.002 0.000 0.794 25 P CB 0.642 32.340 31.700 -0.003 0.000 0.959 26 L N -0.035 121.178 121.223 -0.017 0.000 2.109 26 L HA -0.111 4.235 4.340 0.010 0.000 0.207 26 L C 2.875 179.721 176.870 -0.040 0.000 1.086 26 L CA 1.417 56.235 54.840 -0.035 0.000 0.760 26 L CB -0.591 41.447 42.059 -0.034 0.000 0.910 26 L HN 0.391 nan 8.230 nan 0.000 0.437 27 R N 0.253 120.736 120.500 -0.028 0.000 2.112 27 R HA -0.197 4.149 4.340 0.010 0.000 0.242 27 R C 2.319 178.603 176.300 -0.028 0.000 1.137 27 R CA 1.866 57.950 56.100 -0.027 0.000 0.944 27 R CB -0.128 30.162 30.300 -0.017 0.000 0.857 27 R HN 0.382 nan 8.270 nan 0.000 0.435 28 E N -0.052 120.134 120.200 -0.023 0.000 2.106 28 E HA -0.191 4.165 4.350 0.010 0.000 0.192 28 E C 2.065 178.647 176.600 -0.031 0.000 0.984 28 E CA 0.765 57.152 56.400 -0.022 0.000 0.806 28 E CB -0.223 29.467 29.700 -0.017 0.000 0.750 28 E HN 0.356 nan 8.360 nan 0.000 0.458 29 R N 0.659 121.135 120.500 -0.040 0.000 2.133 29 R HA -0.149 4.198 4.340 0.010 0.000 0.245 29 R C 2.304 178.569 176.300 -0.059 0.000 1.137 29 R CA 1.468 57.534 56.100 -0.057 0.000 0.947 29 R CB -0.779 29.474 30.300 -0.079 0.000 0.865 29 R HN 0.062 nan 8.270 nan 0.000 0.437 30 V N 1.728 121.607 119.914 -0.060 0.000 3.541 30 V HA -0.046 4.080 4.120 0.010 0.000 0.272 30 V C 0.414 176.488 176.094 -0.034 0.000 1.215 30 V CA 0.655 62.922 62.300 -0.056 0.000 1.176 30 V CB -0.613 31.169 31.823 -0.067 0.000 0.854 30 V HN 0.134 nan 8.190 nan 0.000 0.496 31 K N 1.167 121.549 120.400 -0.029 0.000 2.339 31 K HA 0.118 4.444 4.320 0.010 0.000 0.286 31 K C -0.348 176.243 176.600 -0.014 0.000 1.050 31 K CA -0.303 55.972 56.287 -0.019 0.000 0.956 31 K CB 0.449 32.939 32.500 -0.017 0.000 0.990 31 K HN 0.216 nan 8.250 nan 0.000 0.475 32 D N 2.309 122.704 120.400 -0.008 0.000 2.358 32 D HA 0.001 4.647 4.640 0.010 0.000 0.258 32 D C 0.374 176.671 176.300 -0.005 0.000 1.223 32 D CA 0.141 54.139 54.000 -0.004 0.000 0.886 32 D CB 0.967 41.767 40.800 0.001 0.000 1.120 32 D HN 0.266 nan 8.370 nan 0.000 0.482 33 V N 1.048 120.958 119.914 -0.007 0.000 3.070 33 V HA 0.711 4.837 4.120 0.010 0.000 0.345 33 V C 0.610 176.700 176.094 -0.007 0.000 1.403 33 V CA 0.454 62.750 62.300 -0.008 0.000 1.155 33 V CB -0.152 31.665 31.823 -0.011 0.000 1.140 33 V HN 0.620 nan 8.190 nan 0.000 0.505 34 G N 0.340 109.138 108.800 -0.004 0.000 2.343 34 G HA2 0.162 4.128 3.960 0.010 0.000 0.465 34 G HA3 0.162 4.128 3.960 0.010 0.000 0.465 34 G C -1.189 173.710 174.900 -0.002 0.000 1.282 34 G CA -0.349 44.749 45.100 -0.004 0.000 0.996 34 G HN 0.500 nan 8.290 nan 0.000 0.521 35 M N 0.608 120.207 119.600 -0.002 0.000 2.404 35 M HA 0.648 5.134 4.480 0.010 0.000 0.338 35 M C 0.862 177.159 176.300 -0.005 0.000 1.150 35 M CA 0.438 55.738 55.300 -0.000 0.000 1.016 35 M CB 1.587 34.189 32.600 0.003 0.000 1.672 35 M HN 1.195 nan 8.290 nan 0.000 0.448 36 G N 1.907 110.704 108.800 -0.005 0.000 2.528 36 G HA2 0.335 4.301 3.960 0.010 0.000 0.289 36 G HA3 0.335 4.301 3.960 0.010 0.000 0.289 36 G C -0.650 174.244 174.900 -0.009 0.000 1.192 36 G CA -0.608 44.483 45.100 -0.014 0.000 0.921 36 G HN 0.524 nan 8.290 nan 0.000 0.512 37 K N 1.441 121.831 120.400 -0.017 0.000 2.307 37 K HA 0.194 4.520 4.320 0.010 0.000 0.240 37 K C 0.170 176.775 176.600 0.008 0.000 1.214 37 K CA -0.105 56.179 56.287 -0.006 0.000 1.149 37 K CB 0.211 32.705 32.500 -0.010 0.000 1.668 37 K HN 0.776 nan 8.250 nan 0.000 0.314 38 D N -0.898 119.514 120.400 0.021 0.000 3.321 38 D HA -0.066 4.580 4.640 0.010 0.000 0.516 38 D C 0.861 177.184 176.300 0.039 0.000 0.678 38 D CA 0.855 54.882 54.000 0.045 0.000 1.004 38 D CB -0.410 40.439 40.800 0.081 0.000 1.598 38 D HN 0.353 nan 8.370 nan 0.000 0.266 39 G N 1.045 109.861 108.800 0.026 0.000 3.211 39 G HA2 -0.245 3.722 3.960 0.010 0.000 0.206 39 G HA3 -0.245 3.722 3.960 0.010 0.000 0.206 39 G C 0.529 175.444 174.900 0.024 0.000 1.418 39 G CA 0.658 45.772 45.100 0.023 0.000 0.958 39 G HN 1.079 nan 8.290 nan 0.000 0.567 40 T N 2.888 117.462 114.554 0.033 0.000 2.695 40 T HA 0.459 4.815 4.350 0.010 0.000 0.264 40 T C -1.792 172.923 174.700 0.025 0.000 0.993 40 T CA -0.045 62.075 62.100 0.034 0.000 1.248 40 T CB 0.626 69.523 68.868 0.048 0.000 0.946 40 T HN 0.420 nan 8.240 nan 0.000 0.526 41 P HA 0.057 nan 4.420 nan 0.000 0.269 41 P C 0.001 177.307 177.300 0.011 0.000 1.205 41 P CA 0.013 63.123 63.100 0.016 0.000 0.780 41 P CB 0.234 31.947 31.700 0.021 0.000 0.858 42 T N 2.755 117.310 114.554 0.002 0.000 2.749 42 T HA 0.315 4.671 4.350 0.010 0.000 0.287 42 T C 0.029 174.726 174.700 -0.005 0.000 0.970 42 T CA -0.769 61.327 62.100 -0.006 0.000 0.980 42 T CB 0.472 69.331 68.868 -0.014 0.000 0.924 42 T HN 0.225 nan 8.240 nan 0.000 0.456 43 K N 1.479 121.875 120.400 -0.007 0.000 2.123 43 K HA 0.650 4.976 4.320 0.010 0.000 0.248 43 K C 1.415 178.003 176.600 -0.020 0.000 0.969 43 K CA -1.014 55.265 56.287 -0.012 0.000 0.882 43 K CB 1.345 33.837 32.500 -0.013 0.000 1.080 43 K HN 0.466 nan 8.250 nan 0.000 0.441 44 A N 1.558 124.365 122.820 -0.021 0.000 1.971 44 A HA -0.288 4.038 4.320 0.010 0.000 0.222 44 A C 2.154 179.722 177.584 -0.027 0.000 1.182 44 A CA 2.623 54.647 52.037 -0.022 0.000 0.649 44 A CB -0.904 18.083 19.000 -0.022 0.000 0.818 44 A HN 0.842 nan 8.150 nan 0.000 0.458 45 A N -0.569 122.229 122.820 -0.037 0.000 1.969 45 A HA -0.119 4.207 4.320 0.010 0.000 0.218 45 A C 1.778 179.343 177.584 -0.033 0.000 1.169 45 A CA 1.628 53.638 52.037 -0.044 0.000 0.635 45 A CB -0.441 18.511 19.000 -0.080 0.000 0.810 45 A HN 0.525 nan 8.150 nan 0.000 0.445 46 D N -0.291 120.092 120.400 -0.029 0.000 2.077 46 D HA -0.176 4.470 4.640 0.010 0.000 0.193 46 D C 2.093 178.378 176.300 -0.026 0.000 0.989 46 D CA 1.681 55.666 54.000 -0.025 0.000 0.831 46 D CB -0.379 40.407 40.800 -0.022 0.000 0.979 46 D HN 0.310 nan 8.370 nan 0.000 0.449 47 R N 1.091 121.576 120.500 -0.025 0.000 2.113 47 R HA -0.144 4.202 4.340 0.010 0.000 0.244 47 R C 2.264 178.551 176.300 -0.022 0.000 1.142 47 R CA 1.163 57.248 56.100 -0.025 0.000 0.953 47 R CB -0.901 29.387 30.300 -0.021 0.000 0.860 47 R HN 0.052 nan 8.270 nan 0.000 0.438 48 V N 0.300 120.204 119.914 -0.018 0.000 2.332 48 V HA -0.247 3.879 4.120 0.010 0.000 0.248 48 V C 2.283 178.371 176.094 -0.010 0.000 1.055 48 V CA 2.118 64.410 62.300 -0.013 0.000 1.038 48 V CB -0.827 30.991 31.823 -0.010 0.000 0.651 48 V HN 0.592 nan 8.190 nan 0.000 0.450 49 A N -1.125 121.691 122.820 -0.008 0.000 1.975 49 A HA -0.122 4.204 4.320 0.010 0.000 0.215 49 A C 2.237 179.813 177.584 -0.014 0.000 1.170 49 A CA 1.269 53.306 52.037 -0.000 0.000 0.656 49 A CB -0.336 18.674 19.000 0.016 0.000 0.821 49 A HN 0.574 nan 8.150 nan 0.000 0.449 50 E N 0.207 120.391 120.200 -0.027 0.000 2.031 50 E HA -0.241 4.115 4.350 0.010 0.000 0.193 50 E C 1.276 177.853 176.600 -0.038 0.000 0.994 50 E CA 1.351 57.726 56.400 -0.043 0.000 0.800 50 E CB -0.128 29.538 29.700 -0.057 0.000 0.752 50 E HN 0.490 nan 8.360 nan 0.000 0.447 51 D N 0.298 120.680 120.400 -0.031 0.000 2.177 51 D HA -0.265 4.381 4.640 0.010 0.000 0.189 51 D C 1.835 178.120 176.300 -0.025 0.000 1.002 51 D CA 1.850 55.833 54.000 -0.027 0.000 0.845 51 D CB -0.622 40.165 40.800 -0.022 0.000 0.960 51 D HN 0.324 nan 8.370 nan 0.000 0.447 52 A N 0.990 123.797 122.820 -0.021 0.000 1.892 52 A HA -0.145 4.181 4.320 0.010 0.000 0.218 52 A C 2.350 179.919 177.584 -0.026 0.000 1.188 52 A CA 3.113 55.138 52.037 -0.020 0.000 0.631 52 A CB -0.980 18.012 19.000 -0.013 0.000 0.822 52 A HN 0.292 nan 8.150 nan 0.000 0.447 53 A N -0.372 122.432 122.820 -0.026 0.000 1.865 53 A HA -0.083 4.243 4.320 0.010 0.000 0.217 53 A C 2.205 179.767 177.584 -0.038 0.000 1.191 53 A CA 1.573 53.590 52.037 -0.032 0.000 0.623 53 A CB -0.729 18.251 19.000 -0.034 0.000 0.826 53 A HN 0.469 nan 8.150 nan 0.000 0.444 54 L N -0.809 120.389 121.223 -0.042 0.000 2.042 54 L HA -0.245 4.101 4.340 0.010 0.000 0.210 54 L C 2.671 179.520 176.870 -0.035 0.000 1.076 54 L CA 2.155 56.969 54.840 -0.044 0.000 0.749 54 L CB -0.685 41.347 42.059 -0.045 0.000 0.893 54 L HN 0.603 nan 8.230 nan 0.000 0.432 55 E N 0.476 120.658 120.200 -0.031 0.000 2.219 55 E HA -0.235 4.121 4.350 0.010 0.000 0.198 55 E C 1.798 178.382 176.600 -0.028 0.000 0.998 55 E CA 1.438 57.821 56.400 -0.028 0.000 0.818 55 E CB -0.032 29.652 29.700 -0.025 0.000 0.741 55 E HN 0.528 nan 8.360 nan 0.000 0.477 56 I N -0.989 119.564 120.570 -0.029 0.000 2.685 56 I HA -0.064 4.113 4.170 0.010 0.000 0.251 56 I C 2.138 178.243 176.117 -0.020 0.000 1.102 56 I CA 0.140 61.423 61.300 -0.029 0.000 1.442 56 I CB -0.194 37.785 38.000 -0.036 0.000 1.194 56 I HN 0.049 nan 8.210 nan 0.000 0.448 57 L N 0.693 121.907 121.223 -0.016 0.000 1.990 57 L HA -0.246 4.100 4.340 0.010 0.000 0.213 57 L C 2.735 179.599 176.870 -0.010 0.000 1.072 57 L CA 1.620 56.458 54.840 -0.002 0.000 0.755 57 L CB -0.506 41.540 42.059 -0.023 0.000 0.889 57 L HN 0.177 nan 8.230 nan 0.000 0.432 58 R N 0.507 120.993 120.500 -0.023 0.000 2.211 58 R HA -0.192 4.154 4.340 0.010 0.000 0.240 58 R C 1.500 177.788 176.300 -0.020 0.000 1.144 58 R CA 1.325 57.410 56.100 -0.026 0.000 0.992 58 R CB -0.367 29.916 30.300 -0.029 0.000 0.869 58 R HN 0.495 nan 8.270 nan 0.000 0.462 59 K N 0.680 121.070 120.400 -0.017 0.000 2.596 59 K HA 0.124 4.450 4.320 0.010 0.000 0.211 59 K C -0.448 176.146 176.600 -0.011 0.000 1.046 59 K CA 0.089 56.366 56.287 -0.016 0.000 1.202 59 K CB 0.478 32.967 32.500 -0.019 0.000 0.925 59 K HN -0.124 nan 8.250 nan 0.000 0.486 60 E N 1.464 121.662 120.200 -0.004 0.000 2.312 60 E HA 0.273 4.629 4.350 0.010 0.000 0.267 60 E C -0.605 175.999 176.600 0.007 0.000 0.894 60 E CA -0.910 55.495 56.400 0.008 0.000 0.773 60 E CB 1.575 31.294 29.700 0.032 0.000 1.241 60 E HN 0.169 nan 8.360 nan 0.000 0.432 61 R N 1.143 121.650 120.500 0.012 0.000 3.701 61 R HA 0.215 4.562 4.340 0.010 0.000 0.210 61 R C 0.184 176.485 176.300 0.002 0.000 1.598 61 R CA -0.132 55.968 56.100 0.001 0.000 1.427 61 R CB -0.755 29.546 30.300 0.002 0.000 1.339 61 R HN 0.284 nan 8.270 nan 0.000 0.720 62 V N -2.277 117.624 119.914 -0.021 0.000 3.114 62 V HA 0.566 4.692 4.120 0.010 0.000 0.308 62 V C -0.232 175.770 176.094 -0.152 0.000 1.168 62 V CA -0.854 61.415 62.300 -0.051 0.000 1.015 62 V CB 2.473 34.317 31.823 0.036 0.000 1.050 62 V HN 0.236 nan 8.190 nan 0.000 0.433 63 T N 2.575 116.932 114.554 -0.328 0.000 2.749 63 T HA 0.624 4.980 4.350 0.010 0.000 0.287 63 T C -0.307 174.241 174.700 -0.254 0.000 0.970 63 T CA -0.271 61.581 62.100 -0.414 0.000 0.980 63 T CB 1.226 69.568 68.868 -0.878 0.000 0.924 63 T HN 0.729 nan 8.240 nan 0.000 0.456 64 V N 4.516 124.353 119.914 -0.128 0.000 2.394 64 V HA 0.348 4.474 4.120 0.010 0.000 0.282 64 V C -0.073 176.006 176.094 -0.025 0.000 1.031 64 V CA -0.671 61.585 62.300 -0.074 0.000 0.881 64 V CB 1.655 33.425 31.823 -0.089 0.000 0.982 64 V HN 0.732 nan 8.190 nan 0.000 0.451 65 V N 4.351 124.267 119.914 0.004 0.000 2.294 65 V HA 0.447 4.573 4.120 0.010 0.000 0.272 65 V C 0.239 176.258 176.094 -0.125 0.000 1.027 65 V CA -0.167 62.139 62.300 0.010 0.000 0.823 65 V CB 1.076 32.972 31.823 0.122 0.000 1.030 65 V HN 0.906 nan 8.190 nan 0.000 0.457 66 T N 1.947 116.384 114.554 -0.195 0.000 2.940 66 T HA 0.348 4.704 4.350 0.010 0.000 0.288 66 T C 0.930 175.317 174.700 -0.521 0.000 1.045 66 T CA -0.277 61.615 62.100 -0.346 0.000 1.018 66 T CB 2.295 71.034 68.868 -0.216 0.000 1.151 66 T HN 0.834 nan 8.240 nan 0.000 0.529 67 E N 0.511 120.316 120.200 -0.659 0.000 2.028 67 E HA -0.090 4.266 4.350 0.010 0.000 0.190 67 E C 1.461 177.909 176.600 -0.252 0.000 0.984 67 E CA 1.418 57.449 56.400 -0.615 0.000 0.800 67 E CB 0.114 29.538 29.700 -0.460 0.000 0.758 67 E HN 0.608 nan 8.360 nan 0.000 0.448 68 E N -0.163 119.930 120.200 -0.179 0.000 2.042 68 E HA 0.031 4.387 4.350 0.010 0.000 0.189 68 E C 1.437 177.990 176.600 -0.079 0.000 0.974 68 E CA 1.124 57.465 56.400 -0.098 0.000 0.806 68 E CB 0.264 29.919 29.700 -0.076 0.000 0.769 68 E HN 0.025 nan 8.360 nan 0.000 0.451 69 S N 0.376 116.024 115.700 -0.087 0.000 2.743 69 S HA 0.333 4.809 4.470 0.010 0.000 0.230 69 S C 0.949 175.518 174.600 -0.052 0.000 0.950 69 S CA 0.126 58.290 58.200 -0.060 0.000 0.976 69 S CB -0.265 62.900 63.200 -0.058 0.000 0.779 69 S HN 0.476 nan 8.310 nan 0.000 0.487 70 G N 1.820 110.587 108.800 -0.056 0.000 2.634 70 G HA2 -0.315 3.651 3.960 0.010 0.000 0.309 70 G HA3 -0.315 3.651 3.960 0.010 0.000 0.309 70 G C -0.054 174.835 174.900 -0.018 0.000 1.265 70 G CA 0.192 45.278 45.100 -0.024 0.000 0.998 70 G HN 0.589 nan 8.290 nan 0.000 0.551 71 V N 1.146 121.066 119.914 0.011 0.000 2.539 71 V HA 0.739 4.865 4.120 0.010 0.000 0.292 71 V C 0.614 176.703 176.094 -0.008 0.000 1.045 71 V CA -0.226 62.086 62.300 0.020 0.000 0.945 71 V CB 1.193 33.055 31.823 0.065 0.000 0.993 71 V HN 0.701 nan 8.190 nan 0.000 0.464 72 L N 2.955 124.159 121.223 -0.031 0.000 2.424 72 L HA 0.889 5.235 4.340 0.010 0.000 0.258 72 L C 0.455 177.286 176.870 -0.066 0.000 0.995 72 L CA -0.155 54.659 54.840 -0.043 0.000 0.821 72 L CB 2.136 44.167 42.059 -0.046 0.000 1.383 72 L HN 0.988 nan 8.230 nan 0.000 0.410 73 G N 1.787 110.552 108.800 -0.058 0.000 2.681 73 G HA2 -0.126 3.840 3.960 0.010 0.000 0.220 73 G HA3 -0.126 3.840 3.960 0.010 0.000 0.220 73 G C -0.894 173.954 174.900 -0.086 0.000 1.353 73 G CA -0.314 44.746 45.100 -0.067 0.000 0.872 73 G HN 0.687 nan 8.290 nan 0.000 0.557 74 E N -1.146 119.000 120.200 -0.091 0.000 2.433 74 E HA 0.708 5.064 4.350 0.010 0.000 0.273 74 E C -0.007 176.525 176.600 -0.114 0.000 0.950 74 E CA -0.451 55.889 56.400 -0.099 0.000 0.796 74 E CB 2.146 31.815 29.700 -0.052 0.000 1.330 74 E HN 2.236 nan 8.360 nan 0.000 0.455 75 G N 0.871 109.606 108.800 -0.109 0.000 2.351 75 G HA2 -0.041 3.925 3.960 0.010 0.000 0.472 75 G HA3 -0.041 3.925 3.960 0.010 0.000 0.472 75 G C -0.734 174.123 174.900 -0.071 0.000 1.570 75 G CA -0.815 44.240 45.100 -0.075 0.000 0.921 75 G HN 0.461 nan 8.290 nan 0.000 0.674 76 D N -0.635 119.788 120.400 0.038 0.000 2.264 76 D HA 0.037 4.683 4.640 0.010 0.000 0.208 76 D C 1.706 178.157 176.300 0.253 0.000 0.966 76 D CA 0.942 55.029 54.000 0.145 0.000 0.864 76 D CB 0.273 41.141 40.800 0.114 0.000 0.933 76 D HN 0.385 nan 8.370 nan 0.000 0.499 77 V N 1.415 121.436 119.914 0.178 0.000 2.530 77 V HA 0.153 4.279 4.120 0.010 0.000 0.282 77 V C -0.022 176.191 176.094 0.199 0.000 1.048 77 V CA -0.293 62.175 62.300 0.280 0.000 0.997 77 V CB 0.651 32.643 31.823 0.281 0.000 0.987 77 V HN -0.131 nan 8.190 nan 0.000 0.477 78 F N 3.264 123.329 119.950 0.192 0.000 2.492 78 F HA 0.699 5.231 4.527 0.010 0.000 0.327 78 F C 0.023 175.960 175.800 0.228 0.000 1.079 78 F CA -0.728 57.390 58.000 0.197 0.000 0.967 78 F CB 2.127 41.224 39.000 0.161 0.000 1.169 78 F HN 0.134 nan 8.300 nan 0.000 0.472 79 V N 2.502 122.572 119.914 0.259 0.000 2.447 79 V HA 0.629 4.755 4.120 0.010 0.000 0.292 79 V C -0.435 175.575 176.094 -0.139 0.000 1.021 79 V CA -1.059 61.158 62.300 -0.138 0.000 0.850 79 V CB 1.275 32.834 31.823 -0.441 0.000 1.005 79 V HN 0.890 nan 8.190 nan 0.000 0.426 80 A N 5.227 127.861 122.820 -0.310 0.000 2.328 80 A HA 0.850 5.176 4.320 0.010 0.000 0.284 80 A C -0.876 176.546 177.584 -0.272 0.000 1.160 80 A CA -0.271 51.496 52.037 -0.451 0.000 0.818 80 A CB 0.782 19.197 19.000 -0.975 0.000 1.087 80 A HN 0.915 nan 8.150 nan 0.000 0.504 81 L N 2.360 123.472 121.223 -0.184 0.000 2.406 81 L HA 0.537 4.883 4.340 0.010 0.000 0.272 81 L C -1.409 175.371 176.870 -0.149 0.000 0.980 81 L CA -0.220 54.526 54.840 -0.156 0.000 0.831 81 L CB 2.069 44.022 42.059 -0.176 0.000 1.253 81 L HN 0.611 nan 8.230 nan 0.000 0.406 82 D N 6.748 127.119 120.400 -0.047 0.000 2.472 82 D HA 0.417 5.063 4.640 0.010 0.000 0.234 82 D C -1.945 174.354 176.300 -0.002 0.000 1.088 82 D CA -1.907 52.080 54.000 -0.021 0.000 0.882 82 D CB 2.034 42.890 40.800 0.094 0.000 1.037 82 D HN 0.351 nan 8.370 nan 0.000 0.520 83 P HA -0.004 nan 4.420 nan 0.000 0.225 83 P C 0.292 177.618 177.300 0.044 0.000 1.156 83 P CA 0.201 63.301 63.100 -0.000 0.000 0.787 83 P CB 0.746 32.425 31.700 -0.035 0.000 0.802 84 L N 0.215 121.464 121.223 0.043 0.000 2.563 84 L HA 0.457 4.803 4.340 0.010 0.000 0.259 84 L C -1.613 175.312 176.870 0.091 0.000 1.034 84 L CA -0.818 54.071 54.840 0.080 0.000 0.899 84 L CB 1.162 43.246 42.059 0.042 0.000 1.159 84 L HN -0.355 nan 8.230 nan 0.000 0.456 85 D N 3.507 123.978 120.400 0.119 0.000 2.313 85 D HA 0.629 5.275 4.640 0.010 0.000 0.239 85 D C 0.944 177.341 176.300 0.161 0.000 1.142 85 D CA 1.108 55.174 54.000 0.110 0.000 0.847 85 D CB 0.985 41.827 40.800 0.071 0.000 1.082 85 D HN 0.881 nan 8.370 nan 0.000 0.480 86 G N 2.571 111.465 108.800 0.157 0.000 2.181 86 G HA2 -0.242 3.724 3.960 0.010 0.000 0.152 86 G HA3 -0.242 3.724 3.960 0.010 0.000 0.152 86 G C 1.114 176.119 174.900 0.176 0.000 1.026 86 G CA 0.133 45.363 45.100 0.217 0.000 0.699 86 G HN 0.531 nan 8.290 nan 0.000 0.497 87 T N 0.335 114.954 114.554 0.108 0.000 2.624 87 T HA -0.251 4.105 4.350 0.010 0.000 0.268 87 T C 1.921 176.655 174.700 0.057 0.000 1.041 87 T CA 1.990 64.107 62.100 0.029 0.000 1.159 87 T CB -0.288 68.609 68.868 0.048 0.000 0.863 87 T HN 0.621 nan 8.240 nan 0.000 0.434 88 F N 2.783 122.739 119.950 0.009 0.000 2.115 88 F HA -0.246 4.288 4.527 0.011 0.000 0.300 88 F C 2.077 177.893 175.800 0.027 0.000 1.092 88 F CA 1.468 59.482 58.000 0.024 0.000 1.245 88 F CB -0.350 38.685 39.000 0.059 0.000 0.995 88 F HN 0.076 nan 8.300 nan 0.000 0.481 89 N N 0.811 119.678 118.700 0.277 0.000 2.039 89 N HA -0.155 4.591 4.740 0.010 0.000 0.193 89 N C 2.071 177.585 175.510 0.006 0.000 1.044 89 N CA 1.687 54.875 53.050 0.231 0.000 0.847 89 N CB -1.220 37.511 38.487 0.408 0.000 1.030 89 N HN 0.378 nan 8.380 nan 0.000 0.422 90 A N 0.393 123.003 122.820 -0.351 0.000 1.997 90 A HA -0.209 4.117 4.320 0.010 0.000 0.221 90 A C 2.306 179.662 177.584 -0.380 0.000 1.172 90 A CA 2.555 54.030 52.037 -0.938 0.000 0.645 90 A CB -1.202 17.093 19.000 -1.176 0.000 0.813 90 A HN 0.594 nan 8.150 nan 0.000 0.454 91 T N -3.085 111.321 114.554 -0.247 0.000 3.014 91 T HA 0.003 4.359 4.350 0.010 0.000 0.263 91 T C 1.679 176.271 174.700 -0.179 0.000 1.078 91 T CA 0.925 62.908 62.100 -0.194 0.000 1.135 91 T CB -0.189 68.561 68.868 -0.196 0.000 0.895 91 T HN 0.564 nan 8.240 nan 0.000 0.480 92 R N 0.820 121.205 120.500 -0.190 0.000 2.334 92 R HA 0.370 4.716 4.340 0.010 0.000 0.212 92 R C 1.686 177.966 176.300 -0.034 0.000 0.897 92 R CA 0.477 56.488 56.100 -0.148 0.000 1.056 92 R CB 0.214 30.378 30.300 -0.227 0.000 1.046 92 R HN 0.548 nan 8.270 nan 0.000 0.513 93 G N 2.117 110.926 108.800 0.016 0.000 2.132 93 G HA2 -0.239 3.727 3.960 0.010 0.000 0.228 93 G HA3 -0.239 3.727 3.960 0.010 0.000 0.228 93 G C 0.068 175.066 174.900 0.164 0.000 1.000 93 G CA -0.284 44.876 45.100 0.101 0.000 0.693 93 G HN 0.243 nan 8.290 nan 0.000 0.515 94 I N 2.022 122.712 120.570 0.200 0.000 2.322 94 I HA 0.207 4.383 4.170 0.010 0.000 0.292 94 I C -1.177 175.113 176.117 0.288 0.000 1.060 94 I CA -2.169 59.264 61.300 0.222 0.000 1.309 94 I CB 1.228 39.363 38.000 0.226 0.000 1.415 94 I HN -0.106 nan 8.210 nan 0.000 0.492 95 P HA -0.004 nan 4.420 nan 0.000 0.286 95 P C -0.357 176.879 177.300 -0.107 0.000 1.577 95 P CA 0.408 63.502 63.100 -0.009 0.000 0.805 95 P CB -0.398 31.297 31.700 -0.009 0.000 1.706 96 V N 2.029 121.962 119.914 0.031 0.000 2.357 96 V HA 0.426 4.552 4.120 0.010 0.000 0.281 96 V C -0.667 175.515 176.094 0.148 0.000 1.015 96 V CA -0.709 61.599 62.300 0.014 0.000 0.827 96 V CB 0.358 32.258 31.823 0.128 0.000 1.018 96 V HN 0.240 nan 8.190 nan 0.000 0.432 97 Y N 1.673 122.005 120.300 0.054 0.000 2.573 97 Y HA 0.831 5.386 4.550 0.009 0.000 0.328 97 Y C -0.613 175.320 175.900 0.054 0.000 1.170 97 Y CA -0.857 57.277 58.100 0.057 0.000 1.078 97 Y CB 1.013 39.520 38.460 0.079 0.000 1.341 97 Y HN 0.327 nan 8.280 nan 0.000 0.459 98 S N 0.515 116.341 115.700 0.211 0.000 2.705 98 S HA 0.668 5.144 4.470 0.010 0.000 0.280 98 S C -1.782 172.934 174.600 0.194 0.000 1.174 98 S CA -0.903 57.398 58.200 0.168 0.000 0.823 98 S CB 2.022 65.263 63.200 0.068 0.000 1.162 98 S HN 1.032 nan 8.310 nan 0.000 0.487 99 V N 1.841 121.891 119.914 0.225 0.000 2.328 99 V HA 0.711 4.837 4.120 0.010 0.000 0.278 99 V C -0.450 175.765 176.094 0.202 0.000 1.021 99 V CA -0.050 62.370 62.300 0.201 0.000 0.838 99 V CB 0.936 32.892 31.823 0.221 0.000 0.999 99 V HN 0.817 nan 8.190 nan 0.000 0.447 100 S N 6.448 122.225 115.700 0.128 0.000 2.451 100 S HA 0.850 5.326 4.470 0.010 0.000 0.301 100 S C -1.005 173.647 174.600 0.087 0.000 1.116 100 S CA -0.521 57.747 58.200 0.112 0.000 1.093 100 S CB 1.036 64.264 63.200 0.046 0.000 1.017 100 S HN 0.664 nan 8.310 nan 0.000 0.482 101 L N 4.061 125.364 121.223 0.133 0.000 2.439 101 L HA 0.552 4.898 4.340 0.010 0.000 0.270 101 L C -0.928 175.976 176.870 0.057 0.000 0.972 101 L CA -0.255 54.617 54.840 0.053 0.000 0.836 101 L CB 1.809 43.983 42.059 0.191 0.000 1.255 101 L HN 0.766 nan 8.230 nan 0.000 0.404 102 C N 3.998 123.213 119.300 -0.141 0.000 2.431 102 C HA 0.746 5.212 4.460 0.010 0.000 0.321 102 C C -0.842 174.066 174.990 -0.136 0.000 1.202 102 C CA -0.690 58.287 59.018 -0.067 0.000 1.398 102 C CB 0.135 27.846 27.740 -0.048 0.000 2.047 102 C HN 0.580 nan 8.230 nan 0.000 0.465 103 F N 3.622 123.472 119.950 -0.166 0.000 2.443 103 F HA 0.703 5.235 4.527 0.009 0.000 0.335 103 F C 0.563 176.214 175.800 -0.248 0.000 1.104 103 F CA -0.165 57.691 58.000 -0.240 0.000 1.013 103 F CB 1.902 40.474 39.000 -0.713 0.000 1.136 103 F HN 0.544 nan 8.300 nan 0.000 0.470 104 S N 1.428 117.352 115.700 0.372 0.000 2.546 104 S HA 0.397 4.873 4.470 0.010 0.000 0.274 104 S C -0.394 174.400 174.600 0.323 0.000 1.121 104 S CA -0.573 57.810 58.200 0.306 0.000 0.887 104 S CB 0.586 63.742 63.200 -0.074 0.000 1.094 104 S HN 0.454 nan 8.310 nan 0.000 0.474 105 Y N 2.409 122.873 120.300 0.274 0.000 2.619 105 Y HA 0.246 4.803 4.550 0.011 0.000 0.308 105 Y C 1.464 177.408 175.900 0.073 0.000 1.192 105 Y CA 0.636 58.777 58.100 0.068 0.000 1.319 105 Y CB -0.517 37.903 38.460 -0.068 0.000 1.030 105 Y HN 0.695 nan 8.280 nan 0.000 0.517 106 S N -1.604 114.178 115.700 0.136 0.000 2.656 106 S HA 0.236 4.712 4.470 0.010 0.000 0.273 106 S C -0.134 174.142 174.600 -0.541 0.000 1.168 106 S CA -0.507 57.642 58.200 -0.086 0.000 0.817 106 S CB 1.212 64.342 63.200 -0.116 0.000 1.146 106 S HN 0.124 nan 8.310 nan 0.000 0.475 107 D N -0.063 119.745 120.400 -0.988 0.000 2.328 107 D HA 0.225 4.871 4.640 0.010 0.000 0.226 107 D C -0.078 175.693 176.300 -0.882 0.000 1.066 107 D CA 0.050 53.203 54.000 -1.411 0.000 0.861 107 D CB -0.205 39.785 40.800 -1.350 0.000 0.912 107 D HN 0.145 nan 8.370 nan 0.000 0.521 108 K N 0.576 120.583 120.400 -0.655 0.000 2.185 108 K HA 0.216 4.542 4.320 0.010 0.000 0.269 108 K C 0.679 177.031 176.600 -0.413 0.000 0.987 108 K CA -0.874 55.173 56.287 -0.399 0.000 0.865 108 K CB 1.678 34.053 32.500 -0.208 0.000 1.090 108 K HN -0.116 nan 8.250 nan 0.000 0.450 109 L N 3.931 125.037 121.223 -0.194 0.000 2.043 109 L HA -0.176 4.170 4.340 0.010 0.000 0.212 109 L C 1.876 178.763 176.870 0.028 0.000 1.075 109 L CA 1.946 56.796 54.840 0.017 0.000 0.752 109 L CB -0.388 41.773 42.059 0.170 0.000 0.891 109 L HN 0.781 nan 8.230 nan 0.000 0.432 110 K N -0.849 119.562 120.400 0.019 0.000 2.286 110 K HA -0.209 4.118 4.320 0.010 0.000 0.203 110 K C 0.414 177.064 176.600 0.083 0.000 1.045 110 K CA 1.764 58.088 56.287 0.062 0.000 0.935 110 K CB -0.312 32.210 32.500 0.036 0.000 0.737 110 K HN 0.449 nan 8.250 nan 0.000 0.460 111 D N 0.864 121.281 120.400 0.029 0.000 2.395 111 D HA 0.124 4.771 4.640 0.010 0.000 0.226 111 D C -0.383 175.988 176.300 0.118 0.000 1.146 111 D CA 0.054 54.112 54.000 0.098 0.000 0.830 111 D CB 0.548 41.394 40.800 0.076 0.000 0.958 111 D HN 0.272 nan 8.370 nan 0.000 0.501 112 A N 0.567 123.431 122.820 0.074 0.000 2.440 112 A HA 0.314 4.640 4.320 0.010 0.000 0.251 112 A C 0.452 177.980 177.584 -0.093 0.000 1.089 112 A CA -0.206 51.787 52.037 -0.072 0.000 0.779 112 A CB -0.155 18.709 19.000 -0.226 0.000 1.022 112 A HN 0.301 nan 8.150 nan 0.000 0.492 113 F N -0.086 119.655 119.950 -0.348 0.000 2.746 113 F HA 0.663 5.197 4.527 0.011 0.000 0.320 113 F C -0.396 175.383 175.800 -0.035 0.000 1.097 113 F CA -0.852 57.053 58.000 -0.159 0.000 1.195 113 F CB 0.279 39.112 39.000 -0.278 0.000 1.056 113 F HN 0.379 nan 8.300 nan 0.000 0.562 114 F N 0.888 120.285 119.950 -0.922 0.000 2.688 114 F HA 0.721 5.254 4.527 0.009 0.000 0.308 114 F C -0.742 174.836 175.800 -0.371 0.000 1.117 114 F CA -0.956 56.760 58.000 -0.472 0.000 0.976 114 F CB 1.664 40.336 39.000 -0.547 0.000 1.291 114 F HN 0.099 nan 8.300 nan 0.000 0.439 115 G N 2.758 111.166 108.800 -0.653 0.000 2.612 115 G HA2 0.588 4.554 3.960 0.010 0.000 0.298 115 G HA3 0.588 4.554 3.960 0.010 0.000 0.298 115 G C -2.744 172.040 174.900 -0.193 0.000 1.336 115 G CA -0.845 44.144 45.100 -0.184 0.000 0.953 115 G HN 0.851 nan 8.290 nan 0.000 0.482 116 Y N 0.697 120.986 120.300 -0.018 0.000 2.376 116 Y HA 0.493 5.049 4.550 0.010 0.000 0.321 116 Y C -1.407 174.594 175.900 0.170 0.000 1.189 116 Y CA -0.709 57.467 58.100 0.125 0.000 1.069 116 Y CB 1.911 40.572 38.460 0.336 0.000 1.292 116 Y HN 0.539 nan 8.280 nan 0.000 0.430 117 V N 6.561 126.402 119.914 -0.122 0.000 2.577 117 V HA 0.382 4.508 4.120 0.010 0.000 0.303 117 V C -1.589 174.484 176.094 -0.036 0.000 1.042 117 V CA -0.913 61.381 62.300 -0.009 0.000 0.872 117 V CB 1.864 33.664 31.823 -0.038 0.000 0.998 117 V HN 0.660 nan 8.190 nan 0.000 0.423 118 Y N 3.693 123.983 120.300 -0.018 0.000 2.326 118 Y HA 0.413 4.969 4.550 0.010 0.000 0.329 118 Y C 0.378 176.307 175.900 0.048 0.000 0.973 118 Y CA -0.549 57.562 58.100 0.019 0.000 1.162 118 Y CB 1.481 40.034 38.460 0.155 0.000 1.147 118 Y HN 0.778 nan 8.280 nan 0.000 0.456 119 N N 6.096 124.642 118.700 -0.256 0.000 2.423 119 N HA 0.042 4.788 4.740 0.010 0.000 0.275 119 N C 0.640 176.015 175.510 -0.224 0.000 1.283 119 N CA 0.035 52.949 53.050 -0.227 0.000 0.932 119 N CB 0.553 38.904 38.487 -0.226 0.000 1.185 119 N HN 0.825 nan 8.380 nan 0.000 0.483 120 L N 2.791 124.002 121.223 -0.020 0.000 2.549 120 L HA -0.068 4.278 4.340 0.010 0.000 0.229 120 L C 2.065 178.902 176.870 -0.055 0.000 1.158 120 L CA 0.365 55.296 54.840 0.152 0.000 0.842 120 L CB -0.280 41.996 42.059 0.361 0.000 0.952 120 L HN 0.616 nan 8.230 nan 0.000 0.452 121 A N -0.064 122.521 122.820 -0.392 0.000 1.943 121 A HA -0.064 4.263 4.320 0.010 0.000 0.213 121 A C 2.215 179.706 177.584 -0.154 0.000 1.181 121 A CA 1.482 53.311 52.037 -0.347 0.000 0.653 121 A CB -0.298 18.348 19.000 -0.590 0.000 0.833 121 A HN 0.404 nan 8.150 nan 0.000 0.451 122 T N -5.398 109.047 114.554 -0.181 0.000 3.040 122 T HA 0.418 4.775 4.350 0.010 0.000 0.266 122 T C 1.226 175.826 174.700 -0.166 0.000 1.005 122 T CA 1.101 63.121 62.100 -0.134 0.000 0.906 122 T CB 0.189 68.983 68.868 -0.124 0.000 1.082 122 T HN 1.658 nan 8.240 nan 0.000 0.531 123 G N 1.812 110.457 108.800 -0.259 0.000 2.225 123 G HA2 -0.207 3.759 3.960 0.010 0.000 0.267 123 G HA3 -0.207 3.759 3.960 0.010 0.000 0.267 123 G C -0.392 174.168 174.900 -0.566 0.000 1.024 123 G CA 0.145 45.022 45.100 -0.371 0.000 0.784 123 G HN 0.607 nan 8.290 nan 0.000 0.507 124 D N 0.451 120.505 120.400 -0.577 0.000 2.308 124 D HA 0.348 4.994 4.640 0.010 0.000 0.251 124 D C 0.303 176.247 176.300 -0.594 0.000 1.127 124 D CA 0.292 54.017 54.000 -0.458 0.000 0.876 124 D CB 1.135 41.761 40.800 -0.291 0.000 1.176 124 D HN 0.504 nan 8.370 nan 0.000 0.446 125 E N 2.683 122.618 120.200 -0.442 0.000 2.176 125 E HA 0.242 4.598 4.350 0.010 0.000 0.267 125 E C -1.309 175.059 176.600 -0.387 0.000 0.893 125 E CA -0.674 55.564 56.400 -0.270 0.000 0.761 125 E CB 0.901 30.643 29.700 0.070 0.000 1.133 125 E HN 0.327 nan 8.360 nan 0.000 0.409 126 Y N 3.691 123.884 120.300 -0.178 0.000 2.364 126 Y HA 0.382 4.937 4.550 0.010 0.000 0.340 126 Y C -0.439 175.384 175.900 -0.129 0.000 0.975 126 Y CA -0.680 57.342 58.100 -0.129 0.000 1.089 126 Y CB 1.206 39.581 38.460 -0.142 0.000 1.192 126 Y HN 0.457 nan 8.280 nan 0.000 0.454 127 Y N 0.170 120.481 120.300 0.018 0.000 2.705 127 Y HA 0.950 5.505 4.550 0.009 0.000 0.332 127 Y C -1.795 174.130 175.900 0.041 0.000 1.221 127 Y CA -1.936 56.146 58.100 -0.030 0.000 1.059 127 Y CB 1.332 39.860 38.460 0.113 0.000 1.298 127 Y HN 0.645 nan 8.280 nan 0.000 0.459 128 A N 2.062 124.874 122.820 -0.014 0.000 2.456 128 A HA 0.621 4.947 4.320 0.010 0.000 0.288 128 A C -1.607 176.153 177.584 0.295 0.000 1.042 128 A CA -0.113 51.946 52.037 0.036 0.000 0.738 128 A CB 0.910 19.902 19.000 -0.014 0.000 1.266 128 A HN 0.963 nan 8.150 nan 0.000 0.407 129 D N 1.140 121.763 120.400 0.372 0.000 2.723 129 D HA 0.395 5.041 4.640 0.010 0.000 0.205 129 D C 1.361 177.889 176.300 0.380 0.000 1.295 129 D CA 0.690 54.995 54.000 0.507 0.000 1.112 129 D CB -0.316 40.847 40.800 0.606 0.000 1.193 129 D HN 0.543 nan 8.370 nan 0.000 0.610 130 S N -0.927 114.979 115.700 0.344 0.000 2.478 130 S HA -0.053 4.423 4.470 0.010 0.000 0.222 130 S C 1.890 176.599 174.600 0.181 0.000 1.008 130 S CA 1.117 59.465 58.200 0.247 0.000 0.928 130 S CB -0.800 62.542 63.200 0.238 0.000 0.781 130 S HN 0.526 nan 8.310 nan 0.000 0.518 131 S N 0.951 116.788 115.700 0.228 0.000 2.436 131 S HA 0.482 4.958 4.470 0.010 0.000 0.228 131 S C 1.109 175.781 174.600 0.120 0.000 1.014 131 S CA 0.512 58.840 58.200 0.213 0.000 0.950 131 S CB -0.638 62.752 63.200 0.317 0.000 0.784 131 S HN 1.449 nan 8.310 nan 0.000 0.504 132 G N -0.166 108.667 108.800 0.055 0.000 2.369 132 G HA2 0.450 4.416 3.960 0.010 0.000 0.307 132 G HA3 0.450 4.416 3.960 0.010 0.000 0.307 132 G C -0.830 173.803 174.900 -0.446 0.000 1.327 132 G CA -0.558 44.391 45.100 -0.251 0.000 0.963 132 G HN 0.906 nan 8.290 nan 0.000 0.590 133 A N -0.525 121.972 122.820 -0.537 0.000 2.340 133 A HA 0.866 5.192 4.320 0.010 0.000 0.268 133 A C -0.860 176.265 177.584 -0.765 0.000 1.100 133 A CA -0.037 51.710 52.037 -0.482 0.000 0.803 133 A CB 0.316 19.132 19.000 -0.306 0.000 1.043 133 A HN 1.259 nan 8.150 nan 0.000 0.488 134 Y N -0.268 119.827 120.300 -0.340 0.000 2.562 134 Y HA 0.657 5.212 4.550 0.009 0.000 0.345 134 Y C 0.144 175.925 175.900 -0.199 0.000 1.045 134 Y CA -0.816 57.117 58.100 -0.279 0.000 1.028 134 Y CB 2.057 40.296 38.460 -0.368 0.000 1.297 134 Y HN 0.753 nan 8.280 nan 0.000 0.463 135 R N 2.280 122.772 120.500 -0.014 0.000 2.451 135 R HA 0.349 4.695 4.340 0.010 0.000 0.307 135 R C -0.875 175.336 176.300 -0.149 0.000 0.965 135 R CA -0.480 55.489 56.100 -0.220 0.000 0.865 135 R CB 0.441 30.597 30.300 -0.240 0.000 1.174 135 R HN 0.920 nan 8.270 nan 0.000 0.455 136 N N 3.098 121.697 118.700 -0.168 0.000 2.710 136 N HA -0.218 4.528 4.740 0.010 0.000 0.249 136 N C 0.497 176.013 175.510 0.010 0.000 1.059 136 N CA 1.789 54.796 53.050 -0.071 0.000 0.720 136 N CB -1.099 37.323 38.487 -0.109 0.000 0.983 136 N HN 1.103 nan 8.380 nan 0.000 0.544 137 G N -1.354 107.486 108.800 0.067 0.000 2.132 137 G HA2 -0.286 3.680 3.960 0.010 0.000 0.234 137 G HA3 -0.286 3.680 3.960 0.010 0.000 0.234 137 G C -0.261 174.700 174.900 0.101 0.000 0.989 137 G CA 0.461 45.602 45.100 0.068 0.000 0.676 137 G HN 0.552 nan 8.290 nan 0.000 0.522 138 E N -0.930 119.353 120.200 0.139 0.000 2.288 138 E HA 0.590 4.946 4.350 0.010 0.000 0.268 138 E C 0.093 176.783 176.600 0.150 0.000 0.885 138 E CA -1.060 55.426 56.400 0.145 0.000 0.767 138 E CB 1.357 31.083 29.700 0.043 0.000 1.220 138 E HN 0.231 nan 8.360 nan 0.000 0.427 139 R N 3.205 123.743 120.500 0.064 0.000 2.288 139 R HA 0.225 4.571 4.340 0.010 0.000 0.330 139 R C -0.140 176.059 176.300 -0.167 0.000 1.069 139 R CA -0.032 55.942 56.100 -0.210 0.000 0.941 139 R CB -0.123 30.053 30.300 -0.205 0.000 0.998 139 R HN 0.431 nan 8.270 nan 0.000 0.452 140 I N -0.237 120.210 120.570 -0.205 0.000 2.797 140 I HA 0.527 4.703 4.170 0.010 0.000 0.310 140 I C -0.217 175.793 176.117 -0.179 0.000 0.990 140 I CA -0.732 60.482 61.300 -0.143 0.000 1.228 140 I CB 1.516 39.462 38.000 -0.089 0.000 1.406 140 I HN 0.406 nan 8.210 nan 0.000 0.534 141 E N 2.142 122.251 120.200 -0.152 0.000 2.413 141 E HA 0.433 4.789 4.350 0.010 0.000 0.277 141 E C -0.958 175.532 176.600 -0.184 0.000 0.958 141 E CA -0.719 55.584 56.400 -0.162 0.000 0.779 141 E CB 2.707 32.333 29.700 -0.125 0.000 1.278 141 E HN 0.475 nan 8.360 nan 0.000 0.456 142 V N 0.874 120.658 119.914 -0.217 0.000 3.489 142 V HA 0.201 4.327 4.120 0.010 0.000 0.297 142 V C 1.111 177.117 176.094 -0.146 0.000 1.071 142 V CA -0.207 61.925 62.300 -0.281 0.000 1.074 142 V CB 0.994 32.606 31.823 -0.352 0.000 1.188 142 V HN 0.858 nan 8.190 nan 0.000 0.458 143 S N 0.413 116.052 115.700 -0.102 0.000 2.646 143 S HA 0.393 4.869 4.470 0.010 0.000 0.273 143 S C -0.249 174.352 174.600 0.002 0.000 1.168 143 S CA 0.118 58.298 58.200 -0.034 0.000 1.013 143 S CB 1.167 64.362 63.200 -0.008 0.000 1.098 143 S HN 0.909 nan 8.310 nan 0.000 0.544 144 D N -1.237 119.173 120.400 0.016 0.000 2.881 144 D HA 0.412 5.059 4.640 0.010 0.000 0.325 144 D C -0.528 175.794 176.300 0.037 0.000 1.621 144 D CA -0.259 53.757 54.000 0.026 0.000 0.785 144 D CB -0.266 40.538 40.800 0.008 0.000 1.233 144 D HN 0.664 nan 8.370 nan 0.000 0.447 145 A N 1.182 124.032 122.820 0.049 0.000 2.318 145 A HA 0.491 4.817 4.320 0.010 0.000 0.317 145 A C 0.993 178.619 177.584 0.069 0.000 1.159 145 A CA -0.675 51.393 52.037 0.052 0.000 0.799 145 A CB 1.090 20.118 19.000 0.046 0.000 1.194 145 A HN 0.095 nan 8.150 nan 0.000 0.479 146 E N 1.846 122.084 120.200 0.063 0.000 2.516 146 E HA -0.076 4.280 4.350 0.010 0.000 0.199 146 E C -0.453 176.188 176.600 0.069 0.000 1.069 146 E CA 0.310 56.751 56.400 0.068 0.000 0.876 146 E CB -0.110 29.622 29.700 0.054 0.000 0.843 146 E HN 0.688 nan 8.360 nan 0.000 0.530 147 E N 1.049 121.295 120.200 0.076 0.000 2.324 147 E HA 0.099 4.455 4.350 0.010 0.000 0.271 147 E C 1.103 177.764 176.600 0.102 0.000 1.028 147 E CA -0.148 56.303 56.400 0.086 0.000 0.890 147 E CB 0.910 30.676 29.700 0.111 0.000 1.004 147 E HN 0.068 nan 8.360 nan 0.000 0.431 148 L N 2.767 124.024 121.223 0.057 0.000 2.129 148 L HA -0.216 4.130 4.340 0.010 0.000 0.212 148 L C 1.153 178.050 176.870 0.045 0.000 1.087 148 L CA 1.069 55.897 54.840 -0.020 0.000 0.757 148 L CB -0.344 41.628 42.059 -0.146 0.000 0.896 148 L HN 0.715 nan 8.230 nan 0.000 0.434 149 Y N 1.880 122.172 120.300 -0.014 0.000 2.604 149 Y HA 0.042 4.599 4.550 0.011 0.000 0.341 149 Y C 0.708 176.666 175.900 0.098 0.000 1.249 149 Y CA -0.997 57.126 58.100 0.039 0.000 1.926 149 Y CB -0.184 38.284 38.460 0.013 0.000 1.941 149 Y HN 0.310 nan 8.280 nan 0.000 0.426 150 C N 1.151 120.500 119.300 0.082 0.000 3.119 150 C HA 0.568 5.034 4.460 0.010 0.000 0.359 150 C C -0.689 174.305 174.990 0.008 0.000 1.486 150 C CA -1.307 57.743 59.018 0.053 0.000 1.556 150 C CB 1.375 29.214 27.740 0.165 0.000 2.063 150 C HN 0.563 nan 8.230 nan 0.000 0.454 151 N N 1.519 120.170 118.700 -0.082 0.000 2.439 151 N HA 0.550 5.296 4.740 0.010 0.000 0.249 151 N C -0.376 175.116 175.510 -0.030 0.000 1.003 151 N CA 0.278 53.217 53.050 -0.185 0.000 0.942 151 N CB 1.519 39.724 38.487 -0.470 0.000 1.115 151 N HN 1.026 nan 8.380 nan 0.000 0.505 152 A N 2.518 125.291 122.820 -0.078 0.000 2.340 152 A HA 0.682 5.008 4.320 0.010 0.000 0.331 152 A C -0.157 177.423 177.584 -0.008 0.000 1.140 152 A CA -0.639 51.262 52.037 -0.226 0.000 0.801 152 A CB 0.756 19.050 19.000 -1.177 0.000 1.234 152 A HN 0.601 nan 8.150 nan 0.000 0.469 153 I N 2.261 122.755 120.570 -0.126 0.000 2.312 153 I HA 0.448 4.624 4.170 0.010 0.000 0.290 153 I C -0.402 175.421 176.117 -0.491 0.000 1.008 153 I CA -0.075 61.047 61.300 -0.296 0.000 1.226 153 I CB 1.167 39.067 38.000 -0.167 0.000 1.371 153 I HN 0.602 nan 8.210 nan 0.000 0.468 154 I N 5.461 125.756 120.570 -0.457 0.000 2.534 154 I HA 0.434 4.610 4.170 0.010 0.000 0.288 154 I C -1.799 174.161 176.117 -0.262 0.000 1.077 154 I CA -0.398 60.659 61.300 -0.405 0.000 1.051 154 I CB 1.338 39.120 38.000 -0.364 0.000 1.234 154 I HN 0.324 nan 8.210 nan 0.000 0.425 155 Y N 7.194 127.349 120.300 -0.241 0.000 2.504 155 Y HA 0.533 5.089 4.550 0.010 0.000 0.339 155 Y C -0.847 174.923 175.900 -0.216 0.000 0.974 155 Y CA -0.249 57.735 58.100 -0.193 0.000 1.232 155 Y CB 0.534 38.731 38.460 -0.437 0.000 1.108 155 Y HN 0.465 nan 8.280 nan 0.000 0.509 156 Y N 2.871 123.207 120.300 0.061 0.000 2.576 156 Y HA 0.455 5.011 4.550 0.010 0.000 0.346 156 Y C -2.309 173.649 175.900 0.096 0.000 1.018 156 Y CA -3.274 54.839 58.100 0.021 0.000 1.050 156 Y CB 2.569 41.044 38.460 0.025 0.000 1.280 156 Y HN 0.330 nan 8.280 nan 0.000 0.474 157 P HA 0.093 nan 4.420 nan 0.000 0.280 157 P C -0.814 176.570 177.300 0.139 0.000 1.300 157 P CA 0.014 63.328 63.100 0.357 0.000 0.785 157 P CB 0.626 32.501 31.700 0.293 0.000 0.874 158 D N 2.835 123.285 120.400 0.082 0.000 2.423 158 D HA 0.004 4.650 4.640 0.010 0.000 0.208 158 D C 0.880 177.113 176.300 -0.111 0.000 1.068 158 D CA 0.510 54.514 54.000 0.006 0.000 0.860 158 D CB 0.280 41.109 40.800 0.050 0.000 0.992 158 D HN 0.285 nan 8.370 nan 0.000 0.504 159 R N 0.123 120.447 120.500 -0.293 0.000 3.315 159 R HA 0.555 4.901 4.340 0.010 0.000 0.239 159 R C -0.702 175.258 176.300 -0.567 0.000 1.532 159 R CA -0.830 55.040 56.100 -0.384 0.000 1.033 159 R CB 0.587 30.666 30.300 -0.368 0.000 1.586 159 R HN -0.236 nan 8.270 nan 0.000 0.512 160 K N 0.579 120.667 120.400 -0.520 0.000 2.274 160 K HA 0.452 4.778 4.320 0.010 0.000 0.262 160 K C -1.111 175.256 176.600 -0.390 0.000 0.961 160 K CA -0.289 55.768 56.287 -0.384 0.000 0.833 160 K CB 1.443 33.838 32.500 -0.175 0.000 1.102 160 K HN 0.251 nan 8.250 nan 0.000 0.436 161 F N 2.298 122.257 119.950 0.015 0.000 2.541 161 F HA 0.350 4.883 4.527 0.010 0.000 0.331 161 F C -1.262 174.474 175.800 -0.106 0.000 1.057 161 F CA -2.115 55.848 58.000 -0.061 0.000 0.975 161 F CB 1.437 40.491 39.000 0.091 0.000 1.246 161 F HN 0.415 nan 8.300 nan 0.000 0.484 162 P HA 0.207 nan 4.420 nan 0.000 0.241 162 P C -0.921 176.349 177.300 -0.050 0.000 1.783 162 P CA 0.115 63.188 63.100 -0.045 0.000 1.052 162 P CB -0.479 31.157 31.700 -0.106 0.000 1.594 163 F N 0.676 120.738 119.950 0.185 0.000 2.384 163 F HA 0.295 4.829 4.527 0.011 0.000 0.338 163 F C 2.077 177.854 175.800 -0.037 0.000 1.103 163 F CA -0.779 57.252 58.000 0.052 0.000 1.157 163 F CB 1.788 40.792 39.000 0.006 0.000 1.167 163 F HN -0.181 nan 8.300 nan 0.000 0.529 164 K N 1.826 122.128 120.400 -0.164 0.000 2.097 164 K HA 0.056 4.382 4.320 0.010 0.000 0.205 164 K C 0.074 176.577 176.600 -0.161 0.000 1.050 164 K CA 1.319 57.275 56.287 -0.552 0.000 0.938 164 K CB 0.340 32.214 32.500 -1.043 0.000 0.718 164 K HN 0.555 nan 8.250 nan 0.000 0.442 165 R N -0.019 120.439 120.500 -0.070 0.000 2.584 165 R HA 0.340 4.686 4.340 0.010 0.000 0.276 165 R C -1.296 175.006 176.300 0.004 0.000 1.046 165 R CA -0.538 55.541 56.100 -0.034 0.000 0.906 165 R CB 1.884 32.123 30.300 -0.101 0.000 1.215 165 R HN 0.089 nan 8.270 nan 0.000 0.449 166 M N 3.502 123.113 119.600 0.019 0.000 2.142 166 M HA 0.485 4.971 4.480 0.010 0.000 0.299 166 M C -0.753 175.513 176.300 -0.057 0.000 0.960 166 M CA -0.721 54.562 55.300 -0.029 0.000 0.920 166 M CB 1.872 34.464 32.600 -0.013 0.000 1.541 166 M HN 0.198 nan 8.290 nan 0.000 0.429 167 R N 4.140 124.590 120.500 -0.084 0.000 2.686 167 R HA 0.739 5.085 4.340 0.010 0.000 0.286 167 R C -1.211 174.785 176.300 -0.506 0.000 0.969 167 R CA -0.635 55.259 56.100 -0.344 0.000 0.898 167 R CB 2.045 32.136 30.300 -0.348 0.000 1.183 167 R HN 0.744 nan 8.270 nan 0.000 0.456 168 I N 2.358 122.559 120.570 -0.615 0.000 2.493 168 I HA 0.306 4.482 4.170 0.010 0.000 0.279 168 I C -0.098 175.769 176.117 -0.418 0.000 1.045 168 I CA -0.317 60.653 61.300 -0.550 0.000 1.106 168 I CB 0.973 38.663 38.000 -0.517 0.000 1.216 168 I HN 0.515 nan 8.210 nan 0.000 0.459 169 F N 2.870 122.787 119.950 -0.055 0.000 2.678 169 F HA 0.311 4.844 4.527 0.010 0.000 0.305 169 F C 1.786 177.667 175.800 0.136 0.000 1.090 169 F CA -0.069 57.970 58.000 0.066 0.000 1.272 169 F CB 0.847 39.923 39.000 0.127 0.000 1.060 169 F HN 0.708 nan 8.300 nan 0.000 0.576 170 G N 1.348 110.353 108.800 0.341 0.000 2.221 170 G HA2 -0.235 3.731 3.960 0.010 0.000 0.265 170 G HA3 -0.235 3.731 3.960 0.010 0.000 0.265 170 G C 0.178 175.251 174.900 0.288 0.000 1.041 170 G CA 0.515 45.825 45.100 0.348 0.000 0.807 170 G HN 0.511 nan 8.290 nan 0.000 0.502 171 S N -1.320 114.539 115.700 0.266 0.000 2.397 171 S HA 0.691 5.167 4.470 0.010 0.000 0.190 171 S C 1.267 175.886 174.600 0.031 0.000 1.100 171 S CA 0.723 58.994 58.200 0.119 0.000 1.150 171 S CB 0.410 63.662 63.200 0.086 0.000 1.302 171 S HN 1.787 nan 8.310 nan 0.000 0.417 172 A N 3.570 126.401 122.820 0.019 0.000 1.986 172 A HA 0.138 4.465 4.320 0.010 0.000 0.220 172 A C 2.346 179.776 177.584 -0.258 0.000 1.171 172 A CA 2.076 54.076 52.037 -0.061 0.000 0.640 172 A CB -1.113 17.813 19.000 -0.122 0.000 0.811 172 A HN 1.412 nan 8.150 nan 0.000 0.451 173 A N -0.961 121.742 122.820 -0.195 0.000 1.858 173 A HA -0.096 4.230 4.320 0.010 0.000 0.216 173 A C 2.344 179.725 177.584 -0.339 0.000 1.190 173 A CA 2.366 54.267 52.037 -0.226 0.000 0.617 173 A CB -1.260 17.668 19.000 -0.119 0.000 0.827 173 A HN 0.445 nan 8.150 nan 0.000 0.443 174 T N -0.257 114.071 114.554 -0.377 0.000 2.770 174 T HA -0.093 4.263 4.350 0.010 0.000 0.263 174 T C 1.778 175.893 174.700 -0.975 0.000 1.039 174 T CA 1.466 63.163 62.100 -0.671 0.000 1.142 174 T CB -0.283 68.199 68.868 -0.644 0.000 0.868 174 T HN 0.617 nan 8.240 nan 0.000 0.435 175 E N 0.813 120.623 120.200 -0.649 0.000 2.097 175 E HA -0.110 4.246 4.350 0.010 0.000 0.196 175 E C 2.064 178.512 176.600 -0.254 0.000 1.000 175 E CA 0.929 57.121 56.400 -0.347 0.000 0.804 175 E CB -0.351 29.461 29.700 0.187 0.000 0.740 175 E HN 0.361 nan 8.360 nan 0.000 0.454 176 L N -0.020 120.910 121.223 -0.488 0.000 2.265 176 L HA -0.200 4.146 4.340 0.010 0.000 0.215 176 L C 2.244 179.002 176.870 -0.188 0.000 1.117 176 L CA 0.598 55.166 54.840 -0.454 0.000 0.782 176 L CB -0.059 41.638 42.059 -0.603 0.000 0.914 176 L HN 0.308 nan 8.230 nan 0.000 0.441 177 C N -1.419 117.635 119.300 -0.410 0.000 2.485 177 C HA -0.056 4.410 4.460 0.010 0.000 0.278 177 C C 2.567 177.393 174.990 -0.274 0.000 1.356 177 C CA 0.024 58.702 59.018 -0.566 0.000 1.747 177 C CB -0.772 26.192 27.740 -1.293 0.000 2.001 177 C HN 0.472 nan 8.230 nan 0.000 0.501 178 F N 0.251 120.044 119.950 -0.261 0.000 2.134 178 F HA -0.191 4.341 4.527 0.008 0.000 0.299 178 F C 2.328 178.188 175.800 0.099 0.000 1.097 178 F CA 1.433 59.395 58.000 -0.064 0.000 1.264 178 F CB -0.540 38.409 39.000 -0.085 0.000 1.001 178 F HN 0.291 nan 8.300 nan 0.000 0.479 179 F N 1.147 121.219 119.950 0.203 0.000 2.171 179 F HA -0.128 4.404 4.527 0.010 0.000 0.300 179 F C 2.184 178.034 175.800 0.083 0.000 1.090 179 F CA 1.323 59.429 58.000 0.176 0.000 1.293 179 F CB -0.350 38.742 39.000 0.154 0.000 1.013 179 F HN -0.138 nan 8.300 nan 0.000 0.486 180 A N -0.581 122.024 122.820 -0.358 0.000 2.119 180 A HA -0.073 4.253 4.320 0.010 0.000 0.216 180 A C 1.821 179.221 177.584 -0.307 0.000 1.152 180 A CA 1.318 53.040 52.037 -0.526 0.000 0.708 180 A CB -0.780 18.065 19.000 -0.259 0.000 0.805 180 A HN 0.457 nan 8.150 nan 0.000 0.460 181 D N -1.054 119.268 120.400 -0.131 0.000 2.091 181 D HA 0.120 4.766 4.640 0.010 0.000 0.199 181 D C 1.661 177.927 176.300 -0.056 0.000 0.980 181 D CA 2.227 56.226 54.000 -0.001 0.000 0.831 181 D CB 0.054 40.937 40.800 0.138 0.000 0.987 181 D HN 0.503 nan 8.370 nan 0.000 0.460 182 G N -1.262 107.502 108.800 -0.060 0.000 2.421 182 G HA2 -0.212 3.754 3.960 0.010 0.000 0.188 182 G HA3 -0.212 3.754 3.960 0.010 0.000 0.188 182 G C 1.402 176.299 174.900 -0.004 0.000 1.001 182 G CA 0.687 45.755 45.100 -0.054 0.000 0.693 182 G HN 0.252 nan 8.290 nan 0.000 0.479 183 S N -0.091 115.640 115.700 0.052 0.000 2.365 183 S HA 0.153 4.629 4.470 0.010 0.000 0.225 183 S C 0.671 175.295 174.600 0.040 0.000 1.039 183 S CA 1.174 59.411 58.200 0.061 0.000 1.033 183 S CB -0.126 63.143 63.200 0.115 0.000 0.887 183 S HN 0.370 nan 8.310 nan 0.000 0.447 184 F N 0.885 120.883 119.950 0.079 0.000 2.538 184 F HA 0.389 4.921 4.527 0.008 0.000 0.325 184 F C 0.971 176.879 175.800 0.180 0.000 1.066 184 F CA -1.419 56.658 58.000 0.129 0.000 0.946 184 F CB 1.203 40.325 39.000 0.203 0.000 1.199 184 F HN -0.125 nan 8.300 nan 0.000 0.473 185 D N 0.604 121.160 120.400 0.260 0.000 2.249 185 D HA 0.025 4.672 4.640 0.010 0.000 0.205 185 D C 0.048 176.567 176.300 0.365 0.000 0.962 185 D CA 1.129 55.268 54.000 0.232 0.000 0.860 185 D CB 0.360 41.230 40.800 0.115 0.000 0.955 185 D HN 0.429 nan 8.370 nan 0.000 0.505 186 C N -1.261 118.227 119.300 0.312 0.000 3.082 186 C HA 0.697 5.163 4.460 0.010 0.000 0.324 186 C C -0.917 174.071 174.990 -0.005 0.000 1.210 186 C CA -1.512 57.579 59.018 0.122 0.000 1.366 186 C CB 0.407 28.161 27.740 0.023 0.000 1.756 186 C HN 0.051 nan 8.230 nan 0.000 0.485 187 F N 2.135 121.830 119.950 -0.426 0.000 2.450 187 F HA 0.891 5.424 4.527 0.009 0.000 0.332 187 F C -0.956 174.698 175.800 -0.243 0.000 1.093 187 F CA -0.917 56.901 58.000 -0.304 0.000 1.003 187 F CB 1.291 40.083 39.000 -0.348 0.000 1.151 187 F HN 0.696 nan 8.300 nan 0.000 0.474 188 L N 5.533 126.259 121.223 -0.828 0.000 2.516 188 L HA 0.307 4.653 4.340 0.010 0.000 0.267 188 L C -1.402 175.155 176.870 -0.522 0.000 0.957 188 L CA -0.357 54.200 54.840 -0.473 0.000 0.860 188 L CB 1.942 43.801 42.059 -0.333 0.000 1.265 188 L HN 0.484 nan 8.230 nan 0.000 0.403 189 D N 4.075 124.338 120.400 -0.229 0.000 2.456 189 D HA 0.301 4.947 4.640 0.010 0.000 0.287 189 D C 0.650 176.903 176.300 -0.079 0.000 1.186 189 D CA -0.130 53.792 54.000 -0.130 0.000 0.916 189 D CB 0.964 41.746 40.800 -0.031 0.000 1.029 189 D HN 0.568 nan 8.370 nan 0.000 0.498 190 I N -0.602 119.925 120.570 -0.072 0.000 3.861 190 I HA 0.297 4.473 4.170 0.010 0.000 0.329 190 I C 0.384 176.483 176.117 -0.031 0.000 1.321 190 I CA -0.471 60.808 61.300 -0.034 0.000 1.126 190 I CB 0.004 38.002 38.000 -0.004 0.000 1.018 190 I HN -0.201 nan 8.210 nan 0.000 0.407 191 R N 2.686 123.144 120.500 -0.070 0.000 2.504 191 R HA 0.057 4.403 4.340 0.010 0.000 0.291 191 R C -1.416 174.854 176.300 -0.050 0.000 0.974 191 R CA -0.737 55.316 56.100 -0.078 0.000 1.077 191 R CB 0.260 30.463 30.300 -0.161 0.000 0.926 191 R HN 0.159 nan 8.270 nan 0.000 0.407 192 P HA -0.100 nan 4.420 nan 0.000 0.214 192 P C 0.675 177.960 177.300 -0.024 0.000 1.162 192 P CA 1.026 64.117 63.100 -0.016 0.000 0.879 192 P CB 0.165 31.864 31.700 -0.002 0.000 0.786 193 G N 1.118 109.902 108.800 -0.027 0.000 3.284 193 G HA2 -0.007 3.960 3.960 0.010 0.000 0.251 193 G HA3 -0.007 3.960 3.960 0.010 0.000 0.251 193 G C -0.277 174.593 174.900 -0.049 0.000 0.913 193 G CA -0.382 44.700 45.100 -0.029 0.000 1.947 193 G HN 0.186 nan 8.290 nan 0.000 0.635 194 K N 0.253 120.620 120.400 -0.055 0.000 2.508 194 K HA -0.136 4.190 4.320 0.010 0.000 0.262 194 K C 0.691 177.240 176.600 -0.084 0.000 1.016 194 K CA 0.718 56.962 56.287 -0.072 0.000 1.122 194 K CB 0.246 32.712 32.500 -0.057 0.000 0.778 194 K HN 0.246 nan 8.250 nan 0.000 0.469 195 M N 2.045 121.576 119.600 -0.116 0.000 2.313 195 M HA 0.106 4.592 4.480 0.010 0.000 0.400 195 M C -0.964 175.243 176.300 -0.155 0.000 0.989 195 M CA -0.375 54.853 55.300 -0.121 0.000 0.977 195 M CB 0.297 32.822 32.600 -0.124 0.000 1.808 195 M HN 0.375 nan 8.290 nan 0.000 0.613 196 L N 1.981 123.104 121.223 -0.167 0.000 2.305 196 L HA 0.398 4.744 4.340 0.010 0.000 0.281 196 L C 0.472 177.200 176.870 -0.237 0.000 1.085 196 L CA 0.350 55.071 54.840 -0.199 0.000 0.813 196 L CB 0.551 42.505 42.059 -0.175 0.000 1.157 196 L HN 0.069 nan 8.230 nan 0.000 0.436 197 R N 2.260 122.541 120.500 -0.365 0.000 2.674 197 R HA 0.271 4.617 4.340 0.010 0.000 0.266 197 R C 1.003 176.926 176.300 -0.629 0.000 1.016 197 R CA -0.917 54.837 56.100 -0.577 0.000 1.062 197 R CB 0.756 30.450 30.300 -1.010 0.000 1.142 197 R HN 0.500 nan 8.270 nan 0.000 0.517 198 I N 1.589 121.810 120.570 -0.581 0.000 2.423 198 I HA -0.281 3.895 4.170 0.010 0.000 0.254 198 I C 1.447 177.319 176.117 -0.408 0.000 1.151 198 I CA 1.629 62.699 61.300 -0.383 0.000 1.421 198 I CB -0.344 37.503 38.000 -0.256 0.000 1.079 198 I HN 0.638 nan 8.210 nan 0.000 0.431 199 Y N -1.619 118.556 120.300 -0.208 0.000 2.397 199 Y HA 0.191 4.747 4.550 0.010 0.000 0.292 199 Y C 1.991 177.794 175.900 -0.160 0.000 1.115 199 Y CA 0.278 58.242 58.100 -0.227 0.000 1.208 199 Y CB -1.403 36.941 38.460 -0.192 0.000 1.046 199 Y HN 0.060 nan 8.280 nan 0.000 0.552 200 D N 0.947 121.278 120.400 -0.115 0.000 2.264 200 D HA -0.027 4.620 4.640 0.010 0.000 0.208 200 D C 1.806 178.021 176.300 -0.141 0.000 0.966 200 D CA 1.485 55.438 54.000 -0.078 0.000 0.864 200 D CB 0.056 40.788 40.800 -0.114 0.000 0.933 200 D HN 0.543 nan 8.370 nan 0.000 0.499 201 A N -0.115 122.598 122.820 -0.178 0.000 2.312 201 A HA 0.490 4.816 4.320 0.010 0.000 0.215 201 A C 2.003 179.519 177.584 -0.113 0.000 1.256 201 A CA 0.662 52.597 52.037 -0.169 0.000 0.966 201 A CB 0.215 19.113 19.000 -0.170 0.000 1.053 201 A HN 0.114 nan 8.150 nan 0.000 0.510 202 A N 0.417 123.173 122.820 -0.107 0.000 1.969 202 A HA 0.230 4.556 4.320 0.010 0.000 0.218 202 A C 2.340 179.946 177.584 0.036 0.000 1.169 202 A CA 1.908 53.929 52.037 -0.027 0.000 0.635 202 A CB -0.712 18.232 19.000 -0.093 0.000 0.810 202 A HN 0.970 nan 8.150 nan 0.000 0.445 203 A N -0.303 122.515 122.820 -0.004 0.000 1.855 203 A HA 0.178 4.504 4.320 0.010 0.000 0.215 203 A C 2.451 180.063 177.584 0.047 0.000 1.191 203 A CA 1.860 53.924 52.037 0.046 0.000 0.613 203 A CB -1.510 17.508 19.000 0.030 0.000 0.829 203 A HN 0.697 nan 8.150 nan 0.000 0.442 204 G N -0.273 108.494 108.800 -0.055 0.000 2.514 204 G HA2 -0.201 3.765 3.960 0.010 0.000 0.217 204 G HA3 -0.201 3.765 3.960 0.010 0.000 0.217 204 G C 1.543 176.409 174.900 -0.057 0.000 1.198 204 G CA 1.533 46.561 45.100 -0.120 0.000 0.780 204 G HN 0.339 nan 8.290 nan 0.000 0.565 205 V N 0.342 120.229 119.914 -0.045 0.000 2.277 205 V HA -0.264 3.862 4.120 0.010 0.000 0.253 205 V C 2.387 178.523 176.094 0.070 0.000 1.067 205 V CA 2.318 64.622 62.300 0.006 0.000 1.047 205 V CB -0.620 31.219 31.823 0.027 0.000 0.649 205 V HN 0.404 nan 8.190 nan 0.000 0.447 206 F N -0.260 119.676 119.950 -0.023 0.000 2.259 206 F HA -0.044 4.489 4.527 0.009 0.000 0.298 206 F C 1.946 177.725 175.800 -0.034 0.000 1.088 206 F CA 1.376 59.371 58.000 -0.008 0.000 1.358 206 F CB -0.059 38.947 39.000 0.009 0.000 1.040 206 F HN 0.071 nan 8.300 nan 0.000 0.505 207 I N -0.145 120.422 120.570 -0.006 0.000 2.406 207 I HA -0.121 4.055 4.170 0.010 0.000 0.249 207 I C 2.594 178.609 176.117 -0.170 0.000 1.122 207 I CA 0.999 62.229 61.300 -0.117 0.000 1.431 207 I CB -0.806 37.162 38.000 -0.054 0.000 1.087 207 I HN 0.154 nan 8.210 nan 0.000 0.424 208 A N 0.569 123.335 122.820 -0.091 0.000 1.858 208 A HA -0.204 4.122 4.320 0.010 0.000 0.216 208 A C 2.249 179.792 177.584 -0.068 0.000 1.190 208 A CA 1.581 53.602 52.037 -0.028 0.000 0.617 208 A CB -0.583 18.567 19.000 0.250 0.000 0.827 208 A HN 0.390 nan 8.150 nan 0.000 0.443 209 E N -0.016 120.130 120.200 -0.090 0.000 2.097 209 E HA -0.201 4.155 4.350 0.010 0.000 0.196 209 E C 1.669 178.142 176.600 -0.212 0.000 1.000 209 E CA 1.197 57.521 56.400 -0.127 0.000 0.804 209 E CB -0.223 29.395 29.700 -0.138 0.000 0.740 209 E HN 0.455 nan 8.360 nan 0.000 0.454 210 K N 0.123 120.317 120.400 -0.342 0.000 2.439 210 K HA 0.033 4.359 4.320 0.010 0.000 0.197 210 K C 1.793 178.245 176.600 -0.247 0.000 1.041 210 K CA 0.551 56.644 56.287 -0.323 0.000 0.970 210 K CB 0.171 32.411 32.500 -0.434 0.000 0.773 210 K HN 0.035 nan 8.250 nan 0.000 0.479 211 A N 0.358 123.040 122.820 -0.229 0.000 2.119 211 A HA 0.149 4.475 4.320 0.010 0.000 0.216 211 A C 1.436 178.906 177.584 -0.191 0.000 1.152 211 A CA 1.260 53.161 52.037 -0.226 0.000 0.708 211 A CB -0.049 18.794 19.000 -0.261 0.000 0.805 211 A HN 0.371 nan 8.150 nan 0.000 0.460 212 G N -2.434 106.278 108.800 -0.146 0.000 2.175 212 G HA2 0.060 4.026 3.960 0.010 0.000 0.182 212 G HA3 0.060 4.026 3.960 0.010 0.000 0.182 212 G C 0.611 175.485 174.900 -0.042 0.000 1.003 212 G CA 0.067 45.109 45.100 -0.096 0.000 0.666 212 G HN 1.247 nan 8.290 nan 0.000 0.506 213 G N -0.369 108.423 108.800 -0.014 0.000 2.537 213 G HA2 0.522 4.488 3.960 0.010 0.000 0.273 213 G HA3 0.522 4.488 3.960 0.010 0.000 0.273 213 G C -0.238 174.725 174.900 0.106 0.000 1.189 213 G CA -0.222 44.985 45.100 0.179 0.000 0.881 213 G HN 0.333 nan 8.290 nan 0.000 0.535 214 K N 0.641 121.104 120.400 0.105 0.000 2.521 214 K HA 0.441 4.767 4.320 0.010 0.000 0.248 214 K C -0.993 175.509 176.600 -0.163 0.000 0.978 214 K CA -0.419 55.803 56.287 -0.108 0.000 0.947 214 K CB 1.367 33.707 32.500 -0.267 0.000 1.165 214 K HN 0.258 nan 8.250 nan 0.000 0.445 215 V N 2.640 122.499 119.914 -0.092 0.000 2.398 215 V HA 0.493 4.620 4.120 0.010 0.000 0.286 215 V C 0.221 176.287 176.094 -0.046 0.000 1.026 215 V CA -0.691 61.575 62.300 -0.057 0.000 0.868 215 V CB 1.083 32.892 31.823 -0.023 0.000 0.982 215 V HN 0.887 nan 8.190 nan 0.000 0.443 216 T N 0.331 114.897 114.554 0.019 0.000 2.812 216 T HA 0.688 5.044 4.350 0.010 0.000 0.294 216 T C -0.519 174.224 174.700 0.073 0.000 1.159 216 T CA -0.752 61.376 62.100 0.047 0.000 1.008 216 T CB 2.192 71.107 68.868 0.078 0.000 1.289 216 T HN 0.648 nan 8.240 nan 0.000 0.514 217 E N 0.011 120.244 120.200 0.054 0.000 2.391 217 E HA 0.307 4.663 4.350 0.010 0.000 0.255 217 E C 1.364 177.993 176.600 0.050 0.000 1.187 217 E CA -0.426 55.998 56.400 0.040 0.000 0.941 217 E CB 0.288 30.003 29.700 0.024 0.000 1.010 217 E HN 0.677 nan 8.360 nan 0.000 0.458 218 L N 1.103 122.342 121.223 0.027 0.000 2.085 218 L HA -0.310 4.036 4.340 0.010 0.000 0.218 218 L C 0.857 177.739 176.870 0.019 0.000 1.080 218 L CA 2.579 57.429 54.840 0.016 0.000 0.776 218 L CB -0.361 41.701 42.059 0.006 0.000 0.891 218 L HN 0.730 nan 8.230 nan 0.000 0.437 219 D N -1.759 118.658 120.400 0.027 0.000 2.328 219 D HA 0.152 4.798 4.640 0.010 0.000 0.221 219 D C 1.354 177.685 176.300 0.051 0.000 1.072 219 D CA 0.654 54.672 54.000 0.029 0.000 0.850 219 D CB 0.208 41.022 40.800 0.023 0.000 0.922 219 D HN 0.373 nan 8.370 nan 0.000 0.516 220 G N 0.780 109.632 108.800 0.086 0.000 2.179 220 G HA2 -0.343 3.623 3.960 0.010 0.000 0.260 220 G HA3 -0.343 3.623 3.960 0.010 0.000 0.260 220 G C 0.076 175.030 174.900 0.091 0.000 0.977 220 G CA 0.204 45.392 45.100 0.146 0.000 0.641 220 G HN 0.670 nan 8.290 nan 0.000 0.533 221 E N 1.111 121.346 120.200 0.058 0.000 2.344 221 E HA 0.552 4.909 4.350 0.010 0.000 0.270 221 E C 0.459 177.079 176.600 0.032 0.000 1.021 221 E CA 0.035 56.458 56.400 0.038 0.000 0.887 221 E CB 0.996 30.713 29.700 0.028 0.000 0.997 221 E HN 0.078 nan 8.360 nan 0.000 0.429 222 S N 2.505 118.218 115.700 0.022 0.000 2.560 222 S HA -0.010 4.467 4.470 0.010 0.000 0.276 222 S C 0.912 175.525 174.600 0.021 0.000 1.350 222 S CA -0.247 57.962 58.200 0.016 0.000 1.024 222 S CB 0.259 63.468 63.200 0.014 0.000 0.864 222 S HN 0.580 nan 8.310 nan 0.000 0.536 223 L N 2.547 123.785 121.223 0.026 0.000 2.667 223 L HA 0.233 4.579 4.340 0.010 0.000 0.232 223 L C 2.258 179.154 176.870 0.043 0.000 1.138 223 L CA 0.095 54.954 54.840 0.032 0.000 0.921 223 L CB -0.740 41.340 42.059 0.034 0.000 1.180 223 L HN 0.888 nan 8.230 nan 0.000 0.487 224 G N 0.905 109.728 108.800 0.039 0.000 2.672 224 G HA2 -0.305 3.661 3.960 0.010 0.000 0.218 224 G HA3 -0.305 3.661 3.960 0.010 0.000 0.218 224 G C 0.994 175.907 174.900 0.022 0.000 1.238 224 G CA 0.678 45.801 45.100 0.039 0.000 0.791 224 G HN 0.369 nan 8.290 nan 0.000 0.606 225 N N 1.534 120.240 118.700 0.010 0.000 2.906 225 N HA 0.078 4.824 4.740 0.010 0.000 0.282 225 N C -0.259 175.249 175.510 -0.003 0.000 1.293 225 N CA 0.393 53.439 53.050 -0.008 0.000 1.059 225 N CB 0.241 38.723 38.487 -0.008 0.000 1.388 225 N HN 0.234 nan 8.380 nan 0.000 0.533 226 K N 1.014 121.423 120.400 0.016 0.000 2.183 226 K HA 0.272 4.598 4.320 0.010 0.000 0.274 226 K C 0.272 176.909 176.600 0.062 0.000 1.009 226 K CA -0.368 55.944 56.287 0.042 0.000 0.888 226 K CB 1.983 34.523 32.500 0.066 0.000 1.078 226 K HN 0.012 nan 8.250 nan 0.000 0.459 227 K N 1.475 121.913 120.400 0.063 0.000 2.118 227 K HA 0.275 4.601 4.320 0.010 0.000 0.264 227 K C -0.294 176.475 176.600 0.281 0.000 1.000 227 K CA -0.242 56.085 56.287 0.068 0.000 0.929 227 K CB 0.637 33.149 32.500 0.019 0.000 1.021 227 K HN 0.407 nan 8.250 nan 0.000 0.463 228 F N 3.739 123.641 119.950 -0.079 0.000 2.499 228 F HA 0.116 4.649 4.527 0.011 0.000 0.353 228 F C -0.110 175.732 175.800 0.068 0.000 1.196 228 F CA -0.614 57.388 58.000 0.004 0.000 1.244 228 F CB 0.244 39.261 39.000 0.029 0.000 1.577 228 F HN 0.616 nan 8.300 nan 0.000 0.614 229 D N 0.836 121.355 120.400 0.198 0.000 2.639 229 D HA 0.166 4.812 4.640 0.010 0.000 0.271 229 D C -0.179 176.199 176.300 0.129 0.000 1.254 229 D CA -0.843 53.254 54.000 0.161 0.000 0.810 229 D CB 1.073 41.949 40.800 0.127 0.000 1.351 229 D HN 0.145 nan 8.370 nan 0.000 0.427 230 M N 0.267 119.948 119.600 0.134 0.000 2.704 230 M HA 0.091 4.577 4.480 0.010 0.000 0.215 230 M C 1.103 177.447 176.300 0.073 0.000 1.156 230 M CA 0.567 55.954 55.300 0.145 0.000 1.002 230 M CB -0.120 32.560 32.600 0.133 0.000 1.781 230 M HN 0.524 nan 8.290 nan 0.000 0.486 231 Q N -0.564 119.264 119.800 0.046 0.000 2.431 231 Q HA 0.152 4.498 4.340 0.010 0.000 0.244 231 Q C -0.001 175.994 176.000 -0.007 0.000 0.880 231 Q CA 0.394 56.209 55.803 0.020 0.000 0.954 231 Q CB 0.427 29.180 28.738 0.025 0.000 1.105 231 Q HN 0.188 nan 8.270 nan 0.000 0.558 232 E N 1.721 121.912 120.200 -0.014 0.000 2.413 232 E HA 0.073 4.429 4.350 0.010 0.000 0.263 232 E C -0.552 175.996 176.600 -0.086 0.000 1.015 232 E CA 0.442 56.818 56.400 -0.039 0.000 0.916 232 E CB 0.605 30.288 29.700 -0.029 0.000 0.947 232 E HN 0.280 nan 8.360 nan 0.000 0.440 233 R N 2.460 122.915 120.500 -0.075 0.000 2.575 233 R HA 0.511 4.857 4.340 0.010 0.000 0.293 233 R C -0.417 175.837 176.300 -0.077 0.000 0.983 233 R CA -0.667 55.379 56.100 -0.090 0.000 0.887 233 R CB 1.445 31.705 30.300 -0.067 0.000 1.184 233 R HN 0.334 nan 8.270 nan 0.000 0.445 234 L N 1.876 123.043 121.223 -0.094 0.000 2.319 234 L HA 0.537 4.883 4.340 0.010 0.000 0.267 234 L C -0.300 176.533 176.870 -0.062 0.000 1.011 234 L CA -1.137 53.662 54.840 -0.068 0.000 0.818 234 L CB 2.131 44.147 42.059 -0.072 0.000 1.316 234 L HN 0.492 nan 8.230 nan 0.000 0.432 235 N N 1.909 120.588 118.700 -0.036 0.000 2.314 235 N HA 0.673 5.419 4.740 0.010 0.000 0.304 235 N C -1.196 174.318 175.510 0.006 0.000 1.073 235 N CA -0.352 52.683 53.050 -0.024 0.000 0.822 235 N CB 2.941 41.416 38.487 -0.021 0.000 1.280 235 N HN 0.399 nan 8.380 nan 0.000 0.489 236 I N 0.960 121.549 120.570 0.032 0.000 2.647 236 I HA 0.376 4.552 4.170 0.010 0.000 0.295 236 I C -0.754 175.403 176.117 0.067 0.000 1.078 236 I CA -0.843 60.504 61.300 0.078 0.000 1.048 236 I CB 2.652 40.748 38.000 0.160 0.000 1.239 236 I HN 0.026 nan 8.210 nan 0.000 0.421 237 V N 4.916 124.875 119.914 0.076 0.000 2.445 237 V HA 0.696 4.822 4.120 0.010 0.000 0.283 237 V C -0.327 175.828 176.094 0.101 0.000 1.014 237 V CA -0.372 61.963 62.300 0.058 0.000 0.852 237 V CB 1.380 33.228 31.823 0.042 0.000 1.021 237 V HN 0.792 nan 8.190 nan 0.000 0.435 238 A N 3.928 126.703 122.820 -0.075 0.000 2.350 238 A HA 1.075 5.401 4.320 0.010 0.000 0.324 238 A C -0.152 177.177 177.584 -0.426 0.000 1.118 238 A CA 0.137 51.984 52.037 -0.316 0.000 0.783 238 A CB 1.929 20.506 19.000 -0.705 0.000 1.236 238 A HN 1.764 nan 8.150 nan 0.000 0.457 239 A N 1.548 124.340 122.820 -0.046 0.000 2.490 239 A HA 0.567 4.893 4.320 0.010 0.000 0.292 239 A C -0.559 177.253 177.584 0.381 0.000 1.047 239 A CA -0.406 51.821 52.037 0.315 0.000 0.632 239 A CB 0.154 19.294 19.000 0.235 0.000 1.323 239 A HN 1.352 nan 8.150 nan 0.000 0.448 240 N N 0.549 119.438 118.700 0.315 0.000 2.340 240 N HA -0.007 4.739 4.740 0.010 0.000 0.236 240 N C 0.235 175.835 175.510 0.149 0.000 1.296 240 N CA 0.279 53.436 53.050 0.178 0.000 0.896 240 N CB 0.691 39.249 38.487 0.119 0.000 1.127 240 N HN 0.656 nan 8.380 nan 0.000 0.442 241 E N 1.606 121.860 120.200 0.090 0.000 2.049 241 E HA -0.234 4.122 4.350 0.010 0.000 0.198 241 E C 1.567 178.233 176.600 0.111 0.000 1.007 241 E CA 1.765 58.211 56.400 0.078 0.000 0.809 241 E CB -0.315 29.410 29.700 0.041 0.000 0.749 241 E HN 0.616 nan 8.360 nan 0.000 0.450 242 K N 0.627 121.081 120.400 0.090 0.000 2.009 242 K HA -0.146 4.180 4.320 0.010 0.000 0.210 242 K C 2.159 178.817 176.600 0.097 0.000 1.049 242 K CA 1.099 57.435 56.287 0.081 0.000 0.929 242 K CB -0.282 32.255 32.500 0.063 0.000 0.714 242 K HN 0.034 nan 8.250 nan 0.000 0.440 243 L N 0.102 121.396 121.223 0.118 0.000 2.492 243 L HA -0.015 4.331 4.340 0.010 0.000 0.223 243 L C 2.012 178.954 176.870 0.121 0.000 1.132 243 L CA 1.229 56.137 54.840 0.113 0.000 0.850 243 L CB -0.368 41.768 42.059 0.128 0.000 0.966 243 L HN 0.297 nan 8.230 nan 0.000 0.454 244 H N 1.201 120.308 119.070 0.061 0.000 2.290 244 H HA -0.081 4.481 4.556 0.010 0.000 0.298 244 H C -0.723 174.626 175.328 0.035 0.000 1.087 244 H CA 2.365 58.440 56.048 0.045 0.000 1.291 244 H CB -0.885 28.902 29.762 0.042 0.000 1.369 244 H HN 0.285 nan 8.280 nan 0.000 0.492 245 P HA -0.186 nan 4.420 nan 0.000 0.215 245 P C 1.499 178.769 177.300 -0.050 0.000 1.157 245 P CA 1.653 64.750 63.100 -0.005 0.000 0.874 245 P CB -0.129 31.599 31.700 0.048 0.000 0.790 246 K N -0.329 120.060 120.400 -0.018 0.000 2.020 246 K HA -0.154 4.172 4.320 0.010 0.000 0.212 246 K C 2.311 178.886 176.600 -0.043 0.000 1.050 246 K CA 1.518 57.794 56.287 -0.018 0.000 0.929 246 K CB -0.960 31.544 32.500 0.006 0.000 0.714 246 K HN 0.204 nan 8.250 nan 0.000 0.443 247 L N 0.859 122.043 121.223 -0.065 0.000 2.093 247 L HA -0.164 4.182 4.340 0.010 0.000 0.208 247 L C 2.412 179.218 176.870 -0.106 0.000 1.085 247 L CA 0.866 55.665 54.840 -0.067 0.000 0.755 247 L CB -0.560 41.458 42.059 -0.068 0.000 0.904 247 L HN 0.064 nan 8.230 nan 0.000 0.435 248 L N -0.338 120.773 121.223 -0.186 0.000 1.989 248 L HA -0.237 4.109 4.340 0.010 0.000 0.211 248 L C 2.871 179.707 176.870 -0.056 0.000 1.071 248 L CA 1.676 56.431 54.840 -0.141 0.000 0.749 248 L CB -0.682 41.285 42.059 -0.154 0.000 0.890 248 L HN 0.338 nan 8.230 nan 0.000 0.431 249 E N 0.531 120.705 120.200 -0.043 0.000 2.085 249 E HA -0.275 4.081 4.350 0.010 0.000 0.194 249 E C 2.307 178.908 176.600 0.001 0.000 0.994 249 E CA 1.630 58.020 56.400 -0.016 0.000 0.801 249 E CB -0.215 29.477 29.700 -0.013 0.000 0.743 249 E HN 0.471 nan 8.360 nan 0.000 0.453 250 L N 1.205 122.427 121.223 -0.001 0.000 1.990 250 L HA -0.211 4.135 4.340 0.010 0.000 0.213 250 L C 2.454 179.378 176.870 0.090 0.000 1.072 250 L CA 2.163 57.023 54.840 0.034 0.000 0.755 250 L CB -0.342 41.722 42.059 0.009 0.000 0.889 250 L HN 0.312 nan 8.230 nan 0.000 0.432 251 I N -3.189 117.423 120.570 0.071 0.000 3.812 251 I HA 0.143 4.319 4.170 0.010 0.000 0.320 251 I C 1.110 177.258 176.117 0.052 0.000 1.276 251 I CA -0.060 61.301 61.300 0.102 0.000 1.164 251 I CB -0.611 37.436 38.000 0.080 0.000 1.009 251 I HN 0.030 nan 8.210 nan 0.000 0.431 252 K N 0.000 120.417 120.400 0.028 0.000 2.780 252 K HA 0.000 4.326 4.320 0.010 0.000 0.191 252 K CA 0.000 56.295 56.287 0.014 0.000 0.838 252 K CB 0.000 32.503 32.500 0.005 0.000 1.064 252 K HN 0.000 nan 8.250 nan 0.000 0.543