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 1lbv_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 0.000 176.285 176.300 -0.026 0.000 1.140 1 M CA 0.000 55.322 55.300 0.036 0.000 0.988 1 M CB 0.000 32.673 32.600 0.122 0.000 1.302 2 D N 2.546 122.917 120.400 -0.049 0.000 2.689 2 D HA 0.335 4.980 4.640 0.008 0.000 0.255 2 D C 0.534 176.842 176.300 0.013 0.000 1.113 2 D CA -0.065 53.897 54.000 -0.064 0.000 1.115 2 D CB 0.324 41.105 40.800 -0.033 0.000 1.334 2 D HN 0.733 nan 8.370 nan 0.000 0.621 3 E N -0.242 120.018 120.200 0.100 0.000 2.204 3 E HA -0.183 4.172 4.350 0.008 0.000 0.195 3 E C 1.649 178.098 176.600 -0.252 0.000 0.990 3 E CA 0.677 57.107 56.400 0.049 0.000 0.821 3 E CB -0.199 29.673 29.700 0.287 0.000 0.750 3 E HN 0.303 nan 8.360 nan 0.000 0.477 4 R N 0.933 121.343 120.500 -0.150 0.000 2.066 4 R HA -0.085 4.260 4.340 0.008 0.000 0.232 4 R C 1.965 178.091 176.300 -0.289 0.000 1.131 4 R CA 1.593 57.578 56.100 -0.191 0.000 0.955 4 R CB -0.143 30.097 30.300 -0.099 0.000 0.851 4 R HN 0.215 nan 8.270 nan 0.000 0.432 5 D N 0.801 121.052 120.400 -0.248 0.000 2.123 5 D HA -0.157 4.487 4.640 0.008 0.000 0.196 5 D C 1.835 177.869 176.300 -0.444 0.000 0.992 5 D CA 1.630 55.479 54.000 -0.252 0.000 0.833 5 D CB -0.238 40.475 40.800 -0.145 0.000 0.954 5 D HN 0.256 nan 8.370 nan 0.000 0.455 6 A N 0.824 123.213 122.820 -0.719 0.000 1.933 6 A HA -0.141 4.184 4.320 0.008 0.000 0.218 6 A C 2.182 178.956 177.584 -1.350 0.000 1.175 6 A CA 0.964 52.157 52.037 -1.406 0.000 0.628 6 A CB -0.653 17.165 19.000 -1.970 0.000 0.814 6 A HN 0.231 nan 8.150 nan 0.000 0.444 7 L N 0.024 120.463 121.223 -1.307 0.000 2.056 7 L HA -0.105 4.240 4.340 0.008 0.000 0.207 7 L C 2.459 179.036 176.870 -0.488 0.000 1.078 7 L CA 2.452 56.802 54.840 -0.816 0.000 0.749 7 L CB -0.597 41.108 42.059 -0.588 0.000 0.901 7 L HN 0.502 nan 8.230 nan 0.000 0.433 8 R N -0.383 119.876 120.500 -0.403 0.000 2.073 8 R HA -0.147 4.197 4.340 0.008 0.000 0.234 8 R C 2.301 178.457 176.300 -0.241 0.000 1.134 8 R CA 2.121 58.063 56.100 -0.263 0.000 0.952 8 R CB -0.465 29.716 30.300 -0.198 0.000 0.850 8 R HN 0.456 nan 8.270 nan 0.000 0.433 9 I N 0.827 121.248 120.570 -0.248 0.000 2.286 9 I HA -0.230 3.945 4.170 0.008 0.000 0.248 9 I C 2.289 178.305 176.117 -0.168 0.000 1.115 9 I CA 1.273 62.484 61.300 -0.148 0.000 1.392 9 I CB -0.098 37.879 38.000 -0.038 0.000 1.065 9 I HN 0.168 nan 8.210 nan 0.000 0.418 10 S N 0.269 115.789 115.700 -0.299 0.000 2.368 10 S HA -0.136 4.339 4.470 0.008 0.000 0.224 10 S C 2.082 176.351 174.600 -0.551 0.000 1.029 10 S CA 1.105 59.007 58.200 -0.497 0.000 0.988 10 S CB -0.266 62.333 63.200 -1.002 0.000 0.838 10 S HN 0.350 nan 8.310 nan 0.000 0.462 11 R N 0.978 121.204 120.500 -0.456 0.000 2.081 11 R HA -0.099 4.246 4.340 0.008 0.000 0.235 11 R C 2.486 178.680 176.300 -0.177 0.000 1.131 11 R CA 1.458 57.426 56.100 -0.221 0.000 0.960 11 R CB -0.223 29.998 30.300 -0.132 0.000 0.856 11 R HN 0.532 nan 8.270 nan 0.000 0.436 12 E N 0.807 120.911 120.200 -0.160 0.000 2.077 12 E HA -0.190 4.165 4.350 0.008 0.000 0.193 12 E C 1.866 178.402 176.600 -0.106 0.000 0.989 12 E CA 1.114 57.446 56.400 -0.113 0.000 0.800 12 E CB -0.004 29.641 29.700 -0.093 0.000 0.746 12 E HN 0.292 nan 8.360 nan 0.000 0.452 13 I N 0.794 121.297 120.570 -0.112 0.000 2.252 13 I HA -0.219 3.956 4.170 0.008 0.000 0.245 13 I C 2.476 178.537 176.117 -0.092 0.000 1.102 13 I CA 1.013 62.264 61.300 -0.082 0.000 1.385 13 I CB -0.190 37.774 38.000 -0.060 0.000 1.064 13 I HN 0.185 nan 8.210 nan 0.000 0.414 14 A N 0.590 123.317 122.820 -0.154 0.000 1.968 14 A HA -0.045 4.279 4.320 0.008 0.000 0.217 14 A C 2.405 179.804 177.584 -0.309 0.000 1.169 14 A CA 1.552 53.428 52.037 -0.269 0.000 0.638 14 A CB -1.250 17.440 19.000 -0.516 0.000 0.812 14 A HN 0.447 nan 8.150 nan 0.000 0.446 15 G N -0.479 108.183 108.800 -0.231 0.000 2.421 15 G HA2 -0.218 3.747 3.960 0.008 0.000 0.216 15 G HA3 -0.218 3.747 3.960 0.008 0.000 0.216 15 G C 1.478 176.343 174.900 -0.059 0.000 1.171 15 G CA 1.265 46.287 45.100 -0.130 0.000 0.775 15 G HN 0.500 nan 8.290 nan 0.000 0.543 16 E N -0.074 120.095 120.200 -0.052 0.000 2.107 16 E HA -0.024 4.331 4.350 0.008 0.000 0.191 16 E C 2.706 179.303 176.600 -0.004 0.000 0.982 16 E CA 0.436 56.822 56.400 -0.023 0.000 0.809 16 E CB -0.218 29.466 29.700 -0.027 0.000 0.756 16 E HN 0.214 nan 8.360 nan 0.000 0.459 17 V N 0.429 120.340 119.914 -0.004 0.000 2.453 17 V HA -0.147 3.978 4.120 0.008 0.000 0.247 17 V C 2.472 178.608 176.094 0.071 0.000 1.048 17 V CA 1.821 64.141 62.300 0.033 0.000 1.049 17 V CB -0.447 31.404 31.823 0.047 0.000 0.672 17 V HN 0.222 nan 8.190 nan 0.000 0.457 18 R N 0.593 121.141 120.500 0.079 0.000 2.073 18 R HA -0.178 4.167 4.340 0.008 0.000 0.234 18 R C 2.387 178.748 176.300 0.101 0.000 1.134 18 R CA 1.726 57.908 56.100 0.138 0.000 0.952 18 R CB -0.157 30.253 30.300 0.184 0.000 0.850 18 R HN 0.466 nan 8.270 nan 0.000 0.433 19 K N -0.016 120.422 120.400 0.063 0.000 2.057 19 K HA -0.108 4.217 4.320 0.008 0.000 0.207 19 K C 2.141 178.767 176.600 0.044 0.000 1.049 19 K CA 1.466 57.782 56.287 0.048 0.000 0.931 19 K CB -0.187 32.330 32.500 0.028 0.000 0.714 19 K HN 0.227 nan 8.250 nan 0.000 0.440 20 A N 1.457 124.299 122.820 0.038 0.000 1.902 20 A HA -0.142 4.182 4.320 0.008 0.000 0.217 20 A C 2.072 179.679 177.584 0.039 0.000 1.181 20 A CA 1.265 53.320 52.037 0.030 0.000 0.623 20 A CB -0.343 18.669 19.000 0.021 0.000 0.818 20 A HN 0.100 nan 8.150 nan 0.000 0.443 21 I N -0.280 120.327 120.570 0.062 0.000 2.406 21 I HA -0.095 4.080 4.170 0.008 0.000 0.249 21 I C 2.850 179.013 176.117 0.076 0.000 1.122 21 I CA 1.108 62.448 61.300 0.066 0.000 1.431 21 I CB -1.514 36.550 38.000 0.107 0.000 1.087 21 I HN 0.342 nan 8.210 nan 0.000 0.424 22 A N 0.186 123.063 122.820 0.094 0.000 1.972 22 A HA -0.139 4.186 4.320 0.008 0.000 0.219 22 A C 2.347 179.966 177.584 0.058 0.000 1.169 22 A CA 1.766 53.857 52.037 0.090 0.000 0.635 22 A CB -0.602 18.453 19.000 0.091 0.000 0.810 22 A HN 0.411 nan 8.150 nan 0.000 0.446 23 S N -1.144 114.583 115.700 0.044 0.000 2.603 23 S HA 0.201 4.676 4.470 0.008 0.000 0.220 23 S C 0.571 175.183 174.600 0.021 0.000 0.967 23 S CA 0.057 58.275 58.200 0.030 0.000 0.920 23 S CB -0.284 62.931 63.200 0.024 0.000 0.773 23 S HN 0.583 nan 8.310 nan 0.000 0.529 24 M N 3.241 122.853 119.600 0.020 0.000 2.111 24 M HA 0.308 4.793 4.480 0.008 0.000 0.351 24 M C -2.772 173.530 176.300 0.003 0.000 1.214 24 M CA -2.479 52.825 55.300 0.007 0.000 1.120 24 M CB 0.937 33.536 32.600 -0.001 0.000 1.443 24 M HN -0.165 nan 8.290 nan 0.000 0.429 25 P HA -0.021 nan 4.420 nan 0.000 0.268 25 P C 0.395 177.687 177.300 -0.014 0.000 1.208 25 P CA 0.053 63.153 63.100 -0.001 0.000 0.777 25 P CB 0.523 32.222 31.700 -0.001 0.000 0.875 26 L N 1.412 122.624 121.223 -0.018 0.000 2.187 26 L HA -0.208 4.137 4.340 0.008 0.000 0.213 26 L C 2.424 179.271 176.870 -0.037 0.000 1.100 26 L CA 1.556 56.373 54.840 -0.037 0.000 0.765 26 L CB -0.838 41.198 42.059 -0.039 0.000 0.904 26 L HN 0.410 nan 8.230 nan 0.000 0.437 27 R N -0.180 120.305 120.500 -0.024 0.000 2.096 27 R HA -0.114 4.231 4.340 0.008 0.000 0.235 27 R C 1.893 178.181 176.300 -0.021 0.000 1.127 27 R CA 0.998 57.085 56.100 -0.022 0.000 0.968 27 R CB -0.460 29.832 30.300 -0.013 0.000 0.861 27 R HN 0.331 nan 8.270 nan 0.000 0.440 28 E N 1.299 121.488 120.200 -0.019 0.000 2.112 28 E HA -0.060 4.295 4.350 0.008 0.000 0.190 28 E C 2.098 178.683 176.600 -0.025 0.000 0.979 28 E CA 0.787 57.176 56.400 -0.018 0.000 0.814 28 E CB -0.082 29.610 29.700 -0.013 0.000 0.762 28 E HN 0.378 nan 8.360 nan 0.000 0.460 29 R N 0.423 120.901 120.500 -0.036 0.000 2.091 29 R HA -0.067 4.278 4.340 0.008 0.000 0.238 29 R C 2.290 178.560 176.300 -0.050 0.000 1.136 29 R CA 1.134 57.204 56.100 -0.051 0.000 0.959 29 R CB -0.455 29.797 30.300 -0.079 0.000 0.856 29 R HN 0.004 nan 8.270 nan 0.000 0.437 30 V N 1.630 121.515 119.914 -0.049 0.000 3.573 30 V HA -0.000 4.125 4.120 0.008 0.000 0.270 30 V C 0.251 176.331 176.094 -0.023 0.000 1.221 30 V CA 0.462 62.736 62.300 -0.044 0.000 1.163 30 V CB -0.393 31.397 31.823 -0.056 0.000 0.847 30 V HN 0.154 nan 8.190 nan 0.000 0.468 31 K N 1.327 121.715 120.400 -0.019 0.000 2.319 31 K HA 0.140 4.465 4.320 0.008 0.000 0.265 31 K C -0.352 176.244 176.600 -0.006 0.000 1.000 31 K CA -0.239 56.042 56.287 -0.010 0.000 0.943 31 K CB 0.313 32.807 32.500 -0.010 0.000 0.950 31 K HN 0.231 nan 8.250 nan 0.000 0.485 32 D N 0.981 121.381 120.400 -0.001 0.000 2.264 32 D HA 0.122 4.767 4.640 0.008 0.000 0.249 32 D C 0.143 176.443 176.300 -0.001 0.000 1.070 32 D CA -0.216 53.785 54.000 0.002 0.000 0.912 32 D CB 1.605 42.408 40.800 0.006 0.000 1.193 32 D HN 0.125 nan 8.370 nan 0.000 0.427 33 V N 0.209 120.122 119.914 -0.002 0.000 2.988 33 V HA 0.482 4.607 4.120 0.008 0.000 0.356 33 V C 0.632 176.724 176.094 -0.003 0.000 1.380 33 V CA -0.207 62.091 62.300 -0.003 0.000 1.184 33 V CB -0.158 31.661 31.823 -0.006 0.000 1.204 33 V HN 0.817 nan 8.190 nan 0.000 0.530 34 G N 0.852 109.652 108.800 -0.000 0.000 2.719 34 G HA2 -0.137 3.828 3.960 0.008 0.000 0.686 34 G HA3 -0.137 3.828 3.960 0.008 0.000 0.686 34 G C -0.637 174.264 174.900 0.001 0.000 1.201 34 G CA -0.226 44.874 45.100 0.000 0.000 0.768 34 G HN 0.411 nan 8.290 nan 0.000 0.629 35 M N 1.306 120.907 119.600 0.003 0.000 2.250 35 M HA 0.502 4.987 4.480 0.008 0.000 0.325 35 M C 1.283 177.584 176.300 0.001 0.000 1.084 35 M CA 1.201 56.503 55.300 0.004 0.000 1.161 35 M CB 0.261 32.864 32.600 0.005 0.000 1.481 35 M HN 1.178 nan 8.290 nan 0.000 0.449 36 G N 2.236 111.037 108.800 0.001 0.000 2.568 36 G HA2 0.319 4.284 3.960 0.008 0.000 0.293 36 G HA3 0.319 4.284 3.960 0.008 0.000 0.293 36 G C 0.005 174.906 174.900 0.001 0.000 1.347 36 G CA -0.577 44.522 45.100 -0.002 0.000 1.039 36 G HN 0.652 nan 8.290 nan 0.000 0.523 37 K N -0.308 120.092 120.400 0.001 0.000 2.015 37 K HA 0.046 4.371 4.320 0.008 0.000 0.215 37 K C 1.379 177.985 176.600 0.010 0.000 1.027 37 K CA 0.848 57.138 56.287 0.005 0.000 0.960 37 K CB -0.621 31.882 32.500 0.004 0.000 0.798 37 K HN 0.464 nan 8.250 nan 0.000 0.447 38 D N 0.352 120.760 120.400 0.014 0.000 2.663 38 D HA 0.216 4.861 4.640 0.008 0.000 0.243 38 D C -0.252 176.060 176.300 0.021 0.000 1.218 38 D CA -0.015 53.997 54.000 0.020 0.000 0.846 38 D CB -0.341 40.476 40.800 0.029 0.000 1.014 38 D HN 0.344 nan 8.370 nan 0.000 0.476 39 G N -1.365 107.445 108.800 0.016 0.000 2.606 39 G HA2 0.392 4.357 3.960 0.008 0.000 0.300 39 G HA3 0.392 4.357 3.960 0.008 0.000 0.300 39 G C -0.141 174.768 174.900 0.014 0.000 1.360 39 G CA -0.253 44.857 45.100 0.017 0.000 0.783 39 G HN 0.144 nan 8.290 nan 0.000 0.484 40 T N -0.951 113.613 114.554 0.017 0.000 2.698 40 T HA 0.527 4.882 4.350 0.008 0.000 0.295 40 T C -2.229 172.480 174.700 0.015 0.000 1.007 40 T CA -0.782 61.329 62.100 0.017 0.000 0.980 40 T CB 0.748 69.630 68.868 0.023 0.000 1.036 40 T HN 0.286 nan 8.240 nan 0.000 0.526 41 P HA 0.150 nan 4.420 nan 0.000 0.267 41 P C -0.317 176.990 177.300 0.012 0.000 1.201 41 P CA 0.001 63.108 63.100 0.012 0.000 0.775 41 P CB 0.032 31.741 31.700 0.014 0.000 0.854 42 T N 2.966 117.523 114.554 0.006 0.000 2.882 42 T HA 0.255 4.610 4.350 0.008 0.000 0.287 42 T C 0.173 174.874 174.700 0.003 0.000 0.992 42 T CA -0.652 61.450 62.100 0.003 0.000 1.076 42 T CB 0.469 69.334 68.868 -0.005 0.000 0.961 42 T HN 0.147 nan 8.240 nan 0.000 0.490 43 K N 1.582 121.983 120.400 0.002 0.000 2.144 43 K HA 0.464 4.789 4.320 0.008 0.000 0.270 43 K C 1.270 177.862 176.600 -0.012 0.000 1.005 43 K CA -0.480 55.804 56.287 -0.004 0.000 0.932 43 K CB 1.140 33.637 32.500 -0.004 0.000 1.021 43 K HN 0.649 nan 8.250 nan 0.000 0.462 44 A N 2.338 125.149 122.820 -0.015 0.000 1.948 44 A HA -0.215 4.109 4.320 0.008 0.000 0.220 44 A C 2.022 179.593 177.584 -0.021 0.000 1.177 44 A CA 2.389 54.416 52.037 -0.017 0.000 0.636 44 A CB -0.495 18.495 19.000 -0.017 0.000 0.815 44 A HN 0.765 nan 8.150 nan 0.000 0.449 45 A N -0.430 122.372 122.820 -0.031 0.000 2.015 45 A HA -0.136 4.189 4.320 0.008 0.000 0.219 45 A C 1.768 179.336 177.584 -0.027 0.000 1.163 45 A CA 1.617 53.631 52.037 -0.039 0.000 0.646 45 A CB -0.399 18.556 19.000 -0.074 0.000 0.806 45 A HN 0.515 nan 8.150 nan 0.000 0.448 46 D N -0.111 120.275 120.400 -0.022 0.000 2.103 46 D HA -0.116 4.529 4.640 0.008 0.000 0.199 46 D C 2.204 178.493 176.300 -0.018 0.000 0.978 46 D CA 1.132 55.122 54.000 -0.016 0.000 0.829 46 D CB -0.284 40.508 40.800 -0.013 0.000 0.981 46 D HN 0.499 nan 8.370 nan 0.000 0.464 47 R N 0.779 121.268 120.500 -0.018 0.000 2.092 47 R HA -0.028 4.317 4.340 0.008 0.000 0.231 47 R C 2.427 178.717 176.300 -0.016 0.000 1.119 47 R CA 0.576 56.664 56.100 -0.019 0.000 0.970 47 R CB -0.707 29.583 30.300 -0.017 0.000 0.864 47 R HN 0.093 nan 8.270 nan 0.000 0.440 48 V N 1.712 121.618 119.914 -0.013 0.000 2.358 48 V HA -0.193 3.932 4.120 0.008 0.000 0.246 48 V C 2.601 178.693 176.094 -0.004 0.000 1.047 48 V CA 1.910 64.205 62.300 -0.008 0.000 1.035 48 V CB -0.623 31.197 31.823 -0.005 0.000 0.658 48 V HN 0.391 nan 8.190 nan 0.000 0.452 49 A N -0.170 122.649 122.820 -0.001 0.000 1.898 49 A HA -0.238 4.086 4.320 0.008 0.000 0.216 49 A C 2.202 179.782 177.584 -0.007 0.000 1.181 49 A CA 1.911 53.953 52.037 0.008 0.000 0.620 49 A CB -0.443 18.571 19.000 0.023 0.000 0.819 49 A HN 0.592 nan 8.150 nan 0.000 0.442 50 E N 0.271 120.460 120.200 -0.018 0.000 2.051 50 E HA -0.211 4.144 4.350 0.008 0.000 0.192 50 E C 1.340 177.921 176.600 -0.032 0.000 0.991 50 E CA 1.607 57.988 56.400 -0.033 0.000 0.799 50 E CB -0.145 29.529 29.700 -0.043 0.000 0.748 50 E HN 0.510 nan 8.360 nan 0.000 0.449 51 D N -0.009 120.376 120.400 -0.025 0.000 2.117 51 D HA -0.156 4.489 4.640 0.008 0.000 0.197 51 D C 1.782 178.068 176.300 -0.023 0.000 0.987 51 D CA 1.477 55.463 54.000 -0.024 0.000 0.829 51 D CB -0.423 40.366 40.800 -0.019 0.000 0.961 51 D HN 0.340 nan 8.370 nan 0.000 0.460 52 A N 0.750 123.559 122.820 -0.017 0.000 1.930 52 A HA 0.035 4.360 4.320 0.008 0.000 0.217 52 A C 2.265 179.835 177.584 -0.023 0.000 1.175 52 A CA 1.983 54.010 52.037 -0.017 0.000 0.627 52 A CB -0.511 18.484 19.000 -0.008 0.000 0.815 52 A HN 0.237 nan 8.150 nan 0.000 0.443 53 A N -0.231 122.574 122.820 -0.024 0.000 1.872 53 A HA 0.091 4.416 4.320 0.008 0.000 0.214 53 A C 2.129 179.687 177.584 -0.043 0.000 1.187 53 A CA 1.238 53.256 52.037 -0.032 0.000 0.614 53 A CB -0.559 18.423 19.000 -0.029 0.000 0.826 53 A HN 0.435 nan 8.150 nan 0.000 0.442 54 L N -0.433 120.762 121.223 -0.046 0.000 2.083 54 L HA -0.165 4.180 4.340 0.008 0.000 0.209 54 L C 2.512 179.357 176.870 -0.042 0.000 1.083 54 L CA 1.223 56.032 54.840 -0.051 0.000 0.752 54 L CB -0.614 41.413 42.059 -0.053 0.000 0.899 54 L HN 0.385 nan 8.230 nan 0.000 0.433 55 E N 0.230 120.410 120.200 -0.035 0.000 2.204 55 E HA -0.180 4.175 4.350 0.008 0.000 0.195 55 E C 2.205 178.787 176.600 -0.030 0.000 0.990 55 E CA 1.204 57.585 56.400 -0.030 0.000 0.821 55 E CB 0.034 29.719 29.700 -0.025 0.000 0.750 55 E HN 0.594 nan 8.360 nan 0.000 0.477 56 I N 0.272 120.822 120.570 -0.033 0.000 2.429 56 I HA -0.157 4.018 4.170 0.008 0.000 0.247 56 I C 2.507 178.606 176.117 -0.031 0.000 1.099 56 I CA 0.339 61.620 61.300 -0.032 0.000 1.422 56 I CB -0.083 37.896 38.000 -0.036 0.000 1.112 56 I HN 0.054 nan 8.210 nan 0.000 0.430 57 L N 0.791 121.991 121.223 -0.038 0.000 2.056 57 L HA -0.154 4.191 4.340 0.008 0.000 0.207 57 L C 2.676 179.520 176.870 -0.043 0.000 1.078 57 L CA 1.474 56.288 54.840 -0.043 0.000 0.749 57 L CB -0.304 41.710 42.059 -0.074 0.000 0.901 57 L HN 0.213 nan 8.230 nan 0.000 0.433 58 R N -0.512 119.960 120.500 -0.047 0.000 2.237 58 R HA -0.106 4.239 4.340 0.008 0.000 0.219 58 R C 1.756 178.036 176.300 -0.034 0.000 1.080 58 R CA 0.398 56.470 56.100 -0.047 0.000 0.995 58 R CB -0.022 30.251 30.300 -0.046 0.000 0.875 58 R HN 0.169 nan 8.270 nan 0.000 0.462 59 K N 0.783 121.167 120.400 -0.027 0.000 2.439 59 K HA 0.016 4.341 4.320 0.008 0.000 0.197 59 K C 0.430 177.022 176.600 -0.014 0.000 1.041 59 K CA 0.768 57.042 56.287 -0.021 0.000 0.970 59 K CB 0.108 32.596 32.500 -0.020 0.000 0.773 59 K HN 0.195 nan 8.250 nan 0.000 0.479 60 E N 0.488 120.683 120.200 -0.009 0.000 2.250 60 E HA 0.159 4.514 4.350 0.008 0.000 0.269 60 E C -0.271 176.331 176.600 0.003 0.000 1.018 60 E CA -0.601 55.805 56.400 0.009 0.000 0.873 60 E CB 0.928 30.652 29.700 0.041 0.000 1.134 60 E HN -0.134 nan 8.360 nan 0.000 0.403 61 R N 1.252 121.762 120.500 0.017 0.000 3.247 61 R HA 0.134 4.479 4.340 0.008 0.000 0.212 61 R C -0.221 176.084 176.300 0.008 0.000 1.604 61 R CA -0.067 56.038 56.100 0.009 0.000 1.279 61 R CB -0.676 29.636 30.300 0.020 0.000 1.277 61 R HN 0.251 nan 8.270 nan 0.000 0.669 62 V N -1.965 117.927 119.914 -0.036 0.000 3.159 62 V HA 0.552 4.677 4.120 0.008 0.000 0.308 62 V C -0.288 175.690 176.094 -0.193 0.000 1.190 62 V CA -0.922 61.327 62.300 -0.085 0.000 1.037 62 V CB 2.382 34.165 31.823 -0.066 0.000 1.060 62 V HN 0.140 nan 8.190 nan 0.000 0.437 63 T N 2.228 116.558 114.554 -0.373 0.000 2.743 63 T HA 0.611 4.966 4.350 0.008 0.000 0.292 63 T C -0.200 174.293 174.700 -0.345 0.000 0.972 63 T CA -0.205 61.589 62.100 -0.510 0.000 0.967 63 T CB 0.970 69.173 68.868 -1.109 0.000 0.926 63 T HN 0.712 nan 8.240 nan 0.000 0.459 64 V N 4.420 124.218 119.914 -0.194 0.000 2.567 64 V HA 0.521 4.645 4.120 0.008 0.000 0.289 64 V C 0.022 176.083 176.094 -0.054 0.000 1.049 64 V CA -0.625 61.602 62.300 -0.122 0.000 0.969 64 V CB 1.615 33.363 31.823 -0.125 0.000 0.995 64 V HN 0.663 nan 8.190 nan 0.000 0.471 65 V N 3.420 123.333 119.914 -0.003 0.000 2.531 65 V HA 0.764 4.889 4.120 0.008 0.000 0.301 65 V C -0.040 175.927 176.094 -0.213 0.000 1.034 65 V CA -0.388 61.922 62.300 0.017 0.000 0.865 65 V CB 1.904 33.892 31.823 0.274 0.000 0.995 65 V HN 1.054 nan 8.190 nan 0.000 0.424 66 T N -0.657 113.649 114.554 -0.412 0.000 2.896 66 T HA 0.465 4.820 4.350 0.008 0.000 0.297 66 T C 0.640 174.830 174.700 -0.851 0.000 1.108 66 T CA -0.214 61.450 62.100 -0.727 0.000 1.004 66 T CB 2.388 71.034 68.868 -0.370 0.000 1.159 66 T HN 0.703 nan 8.240 nan 0.000 0.499 67 E N 0.582 120.212 120.200 -0.950 0.000 2.051 67 E HA -0.210 4.145 4.350 0.008 0.000 0.192 67 E C 1.658 178.151 176.600 -0.179 0.000 0.991 67 E CA 1.572 57.728 56.400 -0.407 0.000 0.799 67 E CB -0.020 29.598 29.700 -0.136 0.000 0.748 67 E HN 0.821 nan 8.360 nan 0.000 0.449 68 E N -0.876 119.220 120.200 -0.172 0.000 2.216 68 E HA -0.018 4.337 4.350 0.008 0.000 0.192 68 E C 1.136 177.682 176.600 -0.089 0.000 0.988 68 E CA 0.817 57.158 56.400 -0.097 0.000 0.834 68 E CB 0.281 29.931 29.700 -0.082 0.000 0.772 68 E HN 0.097 nan 8.360 nan 0.000 0.479 69 S N -0.804 114.823 115.700 -0.121 0.000 2.578 69 S HA 0.297 4.772 4.470 0.008 0.000 0.228 69 S C 0.444 175.001 174.600 -0.071 0.000 1.022 69 S CA 0.185 58.334 58.200 -0.086 0.000 0.967 69 S CB 1.265 64.411 63.200 -0.089 0.000 0.914 69 S HN 0.538 nan 8.310 nan 0.000 0.515 70 G N 1.629 110.378 108.800 -0.084 0.000 2.569 70 G HA2 -0.267 3.698 3.960 0.008 0.000 0.259 70 G HA3 -0.267 3.698 3.960 0.008 0.000 0.259 70 G C -0.299 174.589 174.900 -0.020 0.000 1.263 70 G CA -0.314 44.768 45.100 -0.030 0.000 0.928 70 G HN 0.520 nan 8.290 nan 0.000 0.572 71 V N 1.068 120.995 119.914 0.023 0.000 2.455 71 V HA 0.530 4.655 4.120 0.008 0.000 0.273 71 V C 0.765 176.850 176.094 -0.014 0.000 1.045 71 V CA 0.205 62.523 62.300 0.030 0.000 0.976 71 V CB 0.701 32.571 31.823 0.078 0.000 0.993 71 V HN 0.629 nan 8.190 nan 0.000 0.475 72 L N 4.928 126.122 121.223 -0.048 0.000 2.362 72 L HA 0.911 5.256 4.340 0.008 0.000 0.275 72 L C 0.582 177.400 176.870 -0.087 0.000 0.998 72 L CA -0.102 54.702 54.840 -0.060 0.000 0.820 72 L CB 1.708 43.729 42.059 -0.064 0.000 1.270 72 L HN 0.944 nan 8.230 nan 0.000 0.415 73 G N 2.286 111.041 108.800 -0.075 0.000 2.685 73 G HA2 -0.115 3.850 3.960 0.008 0.000 0.387 73 G HA3 -0.115 3.850 3.960 0.008 0.000 0.387 73 G C -0.159 174.676 174.900 -0.109 0.000 1.324 73 G CA 0.087 45.134 45.100 -0.089 0.000 0.878 73 G HN 0.881 nan 8.290 nan 0.000 0.527 74 E N -0.524 119.611 120.200 -0.109 0.000 2.862 74 E HA 0.336 4.691 4.350 0.008 0.000 0.204 74 E C 0.875 177.415 176.600 -0.101 0.000 0.966 74 E CA 0.547 56.889 56.400 -0.097 0.000 1.257 74 E CB 0.162 29.838 29.700 -0.039 0.000 1.053 74 E HN 1.495 nan 8.360 nan 0.000 0.487 75 G N 1.133 109.854 108.800 -0.132 0.000 2.664 75 G HA2 0.028 3.993 3.960 0.008 0.000 0.242 75 G HA3 0.028 3.993 3.960 0.008 0.000 0.242 75 G C 0.174 175.027 174.900 -0.078 0.000 1.225 75 G CA -0.050 45.002 45.100 -0.080 0.000 0.849 75 G HN -0.053 nan 8.290 nan 0.000 0.581 76 D N -0.795 119.638 120.400 0.054 0.000 2.289 76 D HA -0.029 4.616 4.640 0.008 0.000 0.207 76 D C 1.336 177.817 176.300 0.300 0.000 0.966 76 D CA 0.268 54.378 54.000 0.183 0.000 0.868 76 D CB 0.128 41.024 40.800 0.161 0.000 0.943 76 D HN 0.093 nan 8.370 nan 0.000 0.514 77 V N 2.190 122.242 119.914 0.230 0.000 2.479 77 V HA 0.038 4.163 4.120 0.008 0.000 0.281 77 V C 0.061 176.266 176.094 0.185 0.000 1.031 77 V CA -0.101 62.382 62.300 0.306 0.000 1.038 77 V CB -0.167 31.845 31.823 0.315 0.000 0.981 77 V HN -0.117 nan 8.190 nan 0.000 0.478 78 F N 3.964 123.986 119.950 0.119 0.000 2.399 78 F HA 0.580 5.112 4.527 0.008 0.000 0.334 78 F C 0.225 176.103 175.800 0.130 0.000 1.097 78 F CA -0.539 57.534 58.000 0.122 0.000 1.076 78 F CB 1.823 40.889 39.000 0.110 0.000 1.162 78 F HN 0.155 nan 8.300 nan 0.000 0.495 79 V N 3.149 123.143 119.914 0.133 0.000 2.376 79 V HA 0.566 4.691 4.120 0.008 0.000 0.287 79 V C -0.202 175.839 176.094 -0.088 0.000 1.015 79 V CA -1.206 61.016 62.300 -0.130 0.000 0.834 79 V CB 1.272 32.785 31.823 -0.517 0.000 1.001 79 V HN 0.887 nan 8.190 nan 0.000 0.428 80 A N 5.711 128.341 122.820 -0.316 0.000 2.396 80 A HA 0.664 4.989 4.320 0.008 0.000 0.279 80 A C -0.690 176.757 177.584 -0.228 0.000 1.165 80 A CA 0.034 51.817 52.037 -0.424 0.000 0.824 80 A CB 0.074 18.393 19.000 -1.136 0.000 1.100 80 A HN 0.901 nan 8.150 nan 0.000 0.516 81 L N 2.633 123.783 121.223 -0.121 0.000 2.381 81 L HA 0.643 4.988 4.340 0.008 0.000 0.274 81 L C -1.287 175.525 176.870 -0.097 0.000 0.988 81 L CA -0.348 54.420 54.840 -0.120 0.000 0.824 81 L CB 2.120 44.091 42.059 -0.147 0.000 1.263 81 L HN 0.570 nan 8.230 nan 0.000 0.410 82 D N 5.895 126.273 120.400 -0.036 0.000 2.440 82 D HA 0.466 5.110 4.640 0.008 0.000 0.239 82 D C -2.170 174.129 176.300 -0.002 0.000 1.084 82 D CA -2.045 51.941 54.000 -0.024 0.000 0.843 82 D CB 2.538 43.353 40.800 0.025 0.000 1.097 82 D HN 0.338 nan 8.370 nan 0.000 0.531 83 P HA 0.025 nan 4.420 nan 0.000 0.221 83 P C -0.091 177.239 177.300 0.050 0.000 1.150 83 P CA 0.357 63.464 63.100 0.012 0.000 0.800 83 P CB 0.345 32.036 31.700 -0.014 0.000 0.787 84 L N -0.286 120.965 121.223 0.046 0.000 2.595 84 L HA 0.394 4.739 4.340 0.008 0.000 0.259 84 L C -1.520 175.396 176.870 0.075 0.000 1.033 84 L CA -0.918 53.970 54.840 0.080 0.000 0.901 84 L CB 0.970 43.061 42.059 0.054 0.000 1.151 84 L HN -0.341 nan 8.230 nan 0.000 0.453 85 D N 3.619 124.073 120.400 0.091 0.000 2.295 85 D HA 0.599 5.244 4.640 0.008 0.000 0.248 85 D C 0.985 177.362 176.300 0.128 0.000 1.154 85 D CA 1.269 55.317 54.000 0.080 0.000 0.857 85 D CB 1.053 41.878 40.800 0.042 0.000 1.117 85 D HN 0.904 nan 8.370 nan 0.000 0.468 86 G N 2.658 111.537 108.800 0.133 0.000 2.226 86 G HA2 -0.238 3.726 3.960 0.008 0.000 0.176 86 G HA3 -0.238 3.726 3.960 0.008 0.000 0.176 86 G C 1.041 176.027 174.900 0.144 0.000 1.042 86 G CA 0.202 45.415 45.100 0.189 0.000 0.732 86 G HN 0.537 nan 8.290 nan 0.000 0.494 87 T N 0.125 114.738 114.554 0.098 0.000 2.788 87 T HA -0.106 4.249 4.350 0.008 0.000 0.268 87 T C 1.932 176.659 174.700 0.045 0.000 1.044 87 T CA 1.700 63.815 62.100 0.025 0.000 1.139 87 T CB -0.191 68.700 68.868 0.037 0.000 0.867 87 T HN 0.531 nan 8.240 nan 0.000 0.454 88 F N 3.093 123.047 119.950 0.007 0.000 2.091 88 F HA -0.208 4.325 4.527 0.010 0.000 0.299 88 F C 2.049 177.860 175.800 0.018 0.000 1.103 88 F CA 1.352 59.364 58.000 0.020 0.000 1.228 88 F CB -0.421 38.612 39.000 0.054 0.000 0.984 88 F HN 0.069 nan 8.300 nan 0.000 0.477 89 N N 0.599 119.364 118.700 0.109 0.000 2.120 89 N HA -0.133 4.612 4.740 0.008 0.000 0.188 89 N C 1.999 177.448 175.510 -0.102 0.000 1.024 89 N CA 1.460 54.548 53.050 0.064 0.000 0.852 89 N CB -0.935 37.722 38.487 0.283 0.000 1.003 89 N HN 0.414 nan 8.380 nan 0.000 0.424 90 A N 0.489 123.121 122.820 -0.314 0.000 1.933 90 A HA -0.127 4.198 4.320 0.008 0.000 0.218 90 A C 2.248 179.606 177.584 -0.378 0.000 1.175 90 A CA 2.155 53.734 52.037 -0.763 0.000 0.628 90 A CB -1.057 17.346 19.000 -0.994 0.000 0.814 90 A HN 0.509 nan 8.150 nan 0.000 0.444 91 T N -3.696 110.698 114.554 -0.267 0.000 3.085 91 T HA 0.089 4.444 4.350 0.008 0.000 0.263 91 T C 1.416 175.998 174.700 -0.197 0.000 1.127 91 T CA 1.028 63.006 62.100 -0.202 0.000 1.103 91 T CB -0.115 68.650 68.868 -0.171 0.000 0.921 91 T HN 0.424 nan 8.240 nan 0.000 0.510 92 R N -0.018 120.349 120.500 -0.223 0.000 2.543 92 R HA 0.435 4.780 4.340 0.008 0.000 0.323 92 R C 1.347 177.602 176.300 -0.075 0.000 1.002 92 R CA 0.287 56.280 56.100 -0.177 0.000 1.106 92 R CB 0.498 30.627 30.300 -0.285 0.000 1.280 92 R HN 0.425 nan 8.270 nan 0.000 0.549 93 G N 1.566 110.341 108.800 -0.041 0.000 2.198 93 G HA2 -0.286 3.679 3.960 0.008 0.000 0.260 93 G HA3 -0.286 3.679 3.960 0.008 0.000 0.260 93 G C 0.046 175.015 174.900 0.114 0.000 1.025 93 G CA 0.031 45.162 45.100 0.052 0.000 0.769 93 G HN 0.276 nan 8.290 nan 0.000 0.507 94 I N 1.556 122.208 120.570 0.138 0.000 2.325 94 I HA 0.225 4.400 4.170 0.008 0.000 0.291 94 I C -1.290 175.006 176.117 0.297 0.000 1.019 94 I CA -2.344 59.069 61.300 0.187 0.000 1.302 94 I CB 1.522 39.622 38.000 0.166 0.000 1.401 94 I HN -0.103 nan 8.210 nan 0.000 0.485 95 P HA 0.057 nan 4.420 nan 0.000 0.237 95 P C -0.343 176.941 177.300 -0.027 0.000 1.723 95 P CA 0.254 63.392 63.100 0.063 0.000 0.882 95 P CB -0.213 31.503 31.700 0.026 0.000 1.810 96 V N 2.322 122.303 119.914 0.111 0.000 2.380 96 V HA 0.326 4.451 4.120 0.008 0.000 0.268 96 V C -0.759 175.433 176.094 0.163 0.000 1.008 96 V CA -0.599 61.745 62.300 0.074 0.000 0.823 96 V CB -0.180 31.753 31.823 0.184 0.000 1.053 96 V HN 0.226 nan 8.190 nan 0.000 0.446 97 Y N 0.833 121.163 120.300 0.050 0.000 2.552 97 Y HA 0.888 5.442 4.550 0.007 0.000 0.337 97 Y C -0.475 175.450 175.900 0.041 0.000 1.094 97 Y CA -0.963 57.165 58.100 0.046 0.000 1.028 97 Y CB 1.539 40.037 38.460 0.064 0.000 1.321 97 Y HN 0.187 nan 8.280 nan 0.000 0.456 98 S N 0.814 116.620 115.700 0.177 0.000 2.638 98 S HA 0.612 5.087 4.470 0.008 0.000 0.274 98 S C -1.601 173.097 174.600 0.163 0.000 1.157 98 S CA -0.950 57.329 58.200 0.132 0.000 0.826 98 S CB 2.060 65.280 63.200 0.034 0.000 1.139 98 S HN 0.933 nan 8.310 nan 0.000 0.474 99 V N 1.566 121.601 119.914 0.202 0.000 2.509 99 V HA 0.799 4.924 4.120 0.008 0.000 0.284 99 V C -0.330 175.866 176.094 0.171 0.000 1.047 99 V CA 0.059 62.464 62.300 0.175 0.000 0.952 99 V CB 1.452 33.387 31.823 0.186 0.000 0.988 99 V HN 0.872 nan 8.190 nan 0.000 0.469 100 S N 6.119 121.886 115.700 0.112 0.000 2.532 100 S HA 0.838 5.313 4.470 0.008 0.000 0.299 100 S C -1.287 173.356 174.600 0.073 0.000 1.105 100 S CA -0.617 57.638 58.200 0.092 0.000 1.018 100 S CB 1.102 64.311 63.200 0.015 0.000 1.021 100 S HN 0.682 nan 8.310 nan 0.000 0.483 101 L N 3.635 124.932 121.223 0.123 0.000 2.436 101 L HA 0.633 4.978 4.340 0.008 0.000 0.268 101 L C -0.841 176.062 176.870 0.055 0.000 0.974 101 L CA -0.535 54.336 54.840 0.050 0.000 0.826 101 L CB 1.948 44.096 42.059 0.149 0.000 1.291 101 L HN 0.738 nan 8.230 nan 0.000 0.406 102 C N 3.577 122.805 119.300 -0.120 0.000 2.364 102 C HA 0.712 5.177 4.460 0.008 0.000 0.324 102 C C -0.694 174.242 174.990 -0.090 0.000 1.234 102 C CA -0.644 58.320 59.018 -0.090 0.000 1.417 102 C CB -0.070 27.567 27.740 -0.171 0.000 2.101 102 C HN 0.581 nan 8.230 nan 0.000 0.466 103 F N 3.884 123.660 119.950 -0.290 0.000 2.404 103 F HA 0.635 5.166 4.527 0.007 0.000 0.339 103 F C 0.733 176.223 175.800 -0.516 0.000 1.105 103 F CA 0.133 57.872 58.000 -0.435 0.000 1.087 103 F CB 1.791 40.241 39.000 -0.917 0.000 1.143 103 F HN 0.581 nan 8.300 nan 0.000 0.491 104 S N 1.808 117.542 115.700 0.057 0.000 2.569 104 S HA 0.427 4.902 4.470 0.008 0.000 0.280 104 S C -0.409 174.343 174.600 0.254 0.000 1.111 104 S CA -0.481 57.779 58.200 0.099 0.000 0.887 104 S CB 0.638 63.800 63.200 -0.063 0.000 1.095 104 S HN 0.451 nan 8.310 nan 0.000 0.476 105 Y N 2.280 122.804 120.300 0.373 0.000 2.462 105 Y HA 0.313 4.868 4.550 0.009 0.000 0.293 105 Y C 1.322 177.306 175.900 0.139 0.000 1.195 105 Y CA 0.380 58.626 58.100 0.244 0.000 1.276 105 Y CB -0.253 38.283 38.460 0.127 0.000 1.082 105 Y HN 0.689 nan 8.280 nan 0.000 0.514 106 S N -2.072 113.727 115.700 0.166 0.000 2.757 106 S HA 0.180 4.655 4.470 0.008 0.000 0.285 106 S C 0.047 174.382 174.600 -0.443 0.000 1.196 106 S CA -0.351 57.824 58.200 -0.041 0.000 0.856 106 S CB 1.011 64.154 63.200 -0.095 0.000 1.212 106 S HN 0.106 nan 8.310 nan 0.000 0.516 107 D N -0.066 119.802 120.400 -0.887 0.000 2.340 107 D HA 0.133 4.778 4.640 0.008 0.000 0.220 107 D C 0.039 175.789 176.300 -0.917 0.000 1.039 107 D CA 0.144 53.355 54.000 -1.315 0.000 0.866 107 D CB -0.136 39.739 40.800 -1.540 0.000 0.913 107 D HN 0.458 nan 8.370 nan 0.000 0.523 108 K N 0.191 120.211 120.400 -0.633 0.000 2.110 108 K HA 0.190 4.515 4.320 0.008 0.000 0.263 108 K C 0.697 177.022 176.600 -0.459 0.000 0.975 108 K CA -0.879 55.136 56.287 -0.454 0.000 0.895 108 K CB 2.322 34.687 32.500 -0.225 0.000 1.060 108 K HN -0.134 nan 8.250 nan 0.000 0.448 109 L N 4.067 125.147 121.223 -0.239 0.000 2.127 109 L HA -0.204 4.141 4.340 0.008 0.000 0.211 109 L C 1.907 178.805 176.870 0.046 0.000 1.089 109 L CA 1.912 56.763 54.840 0.018 0.000 0.757 109 L CB -0.477 41.685 42.059 0.171 0.000 0.899 109 L HN 0.634 nan 8.230 nan 0.000 0.434 110 K N -2.005 118.404 120.400 0.016 0.000 2.360 110 K HA -0.113 4.212 4.320 0.008 0.000 0.201 110 K C 0.833 177.493 176.600 0.101 0.000 1.046 110 K CA 1.499 57.828 56.287 0.070 0.000 0.945 110 K CB -0.349 32.175 32.500 0.041 0.000 0.750 110 K HN 0.298 nan 8.250 nan 0.000 0.464 111 D N 1.260 121.699 120.400 0.065 0.000 2.340 111 D HA 0.128 4.773 4.640 0.008 0.000 0.217 111 D C 0.001 176.410 176.300 0.182 0.000 1.081 111 D CA 0.096 54.183 54.000 0.145 0.000 0.842 111 D CB 0.402 41.277 40.800 0.124 0.000 0.934 111 D HN 0.362 nan 8.370 nan 0.000 0.511 112 A N 0.756 123.635 122.820 0.099 0.000 2.587 112 A HA 0.087 4.412 4.320 0.008 0.000 0.235 112 A C 0.515 178.065 177.584 -0.056 0.000 1.044 112 A CA 0.338 52.328 52.037 -0.079 0.000 0.754 112 A CB -0.275 18.620 19.000 -0.176 0.000 0.968 112 A HN 0.320 nan 8.150 nan 0.000 0.509 113 F N -0.348 119.421 119.950 -0.302 0.000 2.817 113 F HA 0.653 5.185 4.527 0.009 0.000 0.333 113 F C -0.368 175.432 175.800 0.000 0.000 1.085 113 F CA -0.853 57.106 58.000 -0.068 0.000 1.170 113 F CB 0.271 39.230 39.000 -0.068 0.000 1.066 113 F HN 0.377 nan 8.300 nan 0.000 0.564 114 F N 0.860 120.262 119.950 -0.913 0.000 2.650 114 F HA 0.708 5.239 4.527 0.008 0.000 0.310 114 F C -0.599 174.939 175.800 -0.436 0.000 1.112 114 F CA -0.924 56.787 58.000 -0.481 0.000 0.986 114 F CB 1.852 40.537 39.000 -0.526 0.000 1.285 114 F HN 0.130 nan 8.300 nan 0.000 0.440 115 G N 3.010 111.479 108.800 -0.551 0.000 2.620 115 G HA2 0.561 4.526 3.960 0.008 0.000 0.301 115 G HA3 0.561 4.526 3.960 0.008 0.000 0.301 115 G C -2.768 171.989 174.900 -0.238 0.000 1.347 115 G CA -0.759 44.227 45.100 -0.190 0.000 0.971 115 G HN 0.757 nan 8.290 nan 0.000 0.488 116 Y N 1.003 121.244 120.300 -0.098 0.000 2.442 116 Y HA 0.570 5.125 4.550 0.008 0.000 0.330 116 Y C -1.458 174.512 175.900 0.116 0.000 1.100 116 Y CA -0.762 57.368 58.100 0.050 0.000 1.034 116 Y CB 2.242 40.832 38.460 0.216 0.000 1.285 116 Y HN 0.531 nan 8.280 nan 0.000 0.440 117 V N 6.893 126.720 119.914 -0.145 0.000 2.567 117 V HA 0.287 4.412 4.120 0.008 0.000 0.298 117 V C -1.659 174.398 176.094 -0.062 0.000 1.047 117 V CA -0.832 61.444 62.300 -0.040 0.000 0.880 117 V CB 1.685 33.454 31.823 -0.089 0.000 1.009 117 V HN 0.677 nan 8.190 nan 0.000 0.429 118 Y N 4.685 124.930 120.300 -0.091 0.000 2.328 118 Y HA 0.511 5.066 4.550 0.009 0.000 0.336 118 Y C 0.248 176.155 175.900 0.012 0.000 0.960 118 Y CA -0.555 57.515 58.100 -0.049 0.000 1.134 118 Y CB 1.454 39.946 38.460 0.055 0.000 1.166 118 Y HN 0.692 nan 8.280 nan 0.000 0.464 119 N N 6.351 124.882 118.700 -0.282 0.000 2.405 119 N HA 0.052 4.797 4.740 0.008 0.000 0.260 119 N C 0.361 175.715 175.510 -0.260 0.000 1.152 119 N CA 0.441 53.357 53.050 -0.224 0.000 0.948 119 N CB 0.777 39.145 38.487 -0.197 0.000 1.111 119 N HN 1.001 nan 8.380 nan 0.000 0.485 120 L N 2.983 124.166 121.223 -0.067 0.000 2.376 120 L HA -0.029 4.316 4.340 0.008 0.000 0.219 120 L C 2.131 178.938 176.870 -0.104 0.000 1.133 120 L CA 0.775 55.674 54.840 0.100 0.000 0.816 120 L CB -0.151 42.082 42.059 0.290 0.000 0.933 120 L HN 0.583 nan 8.230 nan 0.000 0.449 121 A N -0.217 122.322 122.820 -0.469 0.000 1.903 121 A HA -0.112 4.213 4.320 0.008 0.000 0.213 121 A C 2.314 179.788 177.584 -0.184 0.000 1.185 121 A CA 1.783 53.573 52.037 -0.411 0.000 0.628 121 A CB -0.490 18.104 19.000 -0.676 0.000 0.830 121 A HN 0.423 nan 8.150 nan 0.000 0.446 122 T N -5.636 108.796 114.554 -0.202 0.000 3.010 122 T HA 0.418 4.773 4.350 0.008 0.000 0.257 122 T C 1.352 175.947 174.700 -0.175 0.000 1.020 122 T CA 1.125 63.137 62.100 -0.148 0.000 0.938 122 T CB 0.314 69.103 68.868 -0.130 0.000 1.049 122 T HN 1.674 nan 8.240 nan 0.000 0.522 123 G N 1.799 110.431 108.800 -0.279 0.000 2.155 123 G HA2 -0.216 3.749 3.960 0.008 0.000 0.257 123 G HA3 -0.216 3.749 3.960 0.008 0.000 0.257 123 G C -0.346 174.221 174.900 -0.555 0.000 0.983 123 G CA 0.133 45.000 45.100 -0.389 0.000 0.676 123 G HN 0.602 nan 8.290 nan 0.000 0.528 124 D N 0.668 120.771 120.400 -0.495 0.000 2.424 124 D HA 0.362 5.007 4.640 0.008 0.000 0.244 124 D C 0.430 176.414 176.300 -0.526 0.000 1.134 124 D CA 0.425 54.176 54.000 -0.414 0.000 0.881 124 D CB 1.071 41.704 40.800 -0.279 0.000 1.191 124 D HN 0.517 nan 8.370 nan 0.000 0.445 125 E N 2.424 122.404 120.200 -0.366 0.000 2.155 125 E HA 0.202 4.557 4.350 0.008 0.000 0.264 125 E C -1.261 175.194 176.600 -0.242 0.000 0.886 125 E CA -0.642 55.647 56.400 -0.185 0.000 0.752 125 E CB 0.608 30.368 29.700 0.100 0.000 1.133 125 E HN 0.318 nan 8.360 nan 0.000 0.414 126 Y N 3.632 123.832 120.300 -0.167 0.000 2.377 126 Y HA 0.399 4.954 4.550 0.008 0.000 0.339 126 Y C -0.443 175.411 175.900 -0.077 0.000 1.011 126 Y CA -0.612 57.422 58.100 -0.110 0.000 1.093 126 Y CB 1.264 39.642 38.460 -0.137 0.000 1.201 126 Y HN 0.444 nan 8.280 nan 0.000 0.455 127 Y N 0.141 120.483 120.300 0.070 0.000 2.624 127 Y HA 0.919 5.473 4.550 0.007 0.000 0.334 127 Y C -1.808 174.136 175.900 0.074 0.000 1.155 127 Y CA -1.798 56.298 58.100 -0.007 0.000 1.046 127 Y CB 0.998 39.528 38.460 0.118 0.000 1.316 127 Y HN 0.691 nan 8.280 nan 0.000 0.457 128 A N 2.186 125.041 122.820 0.058 0.000 2.486 128 A HA 0.815 5.140 4.320 0.008 0.000 0.300 128 A C -1.654 176.170 177.584 0.401 0.000 1.048 128 A CA -0.041 52.072 52.037 0.126 0.000 0.696 128 A CB 1.558 20.555 19.000 -0.006 0.000 1.278 128 A HN 1.052 nan 8.150 nan 0.000 0.405 129 D N -0.521 120.153 120.400 0.457 0.000 3.009 129 D HA 0.363 5.007 4.640 0.008 0.000 0.318 129 D C 1.023 177.552 176.300 0.382 0.000 1.273 129 D CA 0.431 54.785 54.000 0.589 0.000 1.001 129 D CB -0.147 41.069 40.800 0.693 0.000 1.411 129 D HN 0.541 nan 8.370 nan 0.000 0.577 130 S N -0.922 114.996 115.700 0.363 0.000 2.469 130 S HA -0.135 4.340 4.470 0.008 0.000 0.238 130 S C 1.576 176.280 174.600 0.175 0.000 0.998 130 S CA 1.308 59.654 58.200 0.243 0.000 0.957 130 S CB -0.894 62.444 63.200 0.230 0.000 0.764 130 S HN 0.597 nan 8.310 nan 0.000 0.514 131 S N 0.245 116.080 115.700 0.225 0.000 2.558 131 S HA 0.556 5.031 4.470 0.008 0.000 0.217 131 S C 1.069 175.720 174.600 0.084 0.000 0.975 131 S CA 0.142 58.453 58.200 0.186 0.000 0.912 131 S CB -0.321 63.047 63.200 0.279 0.000 0.776 131 S HN 1.350 nan 8.310 nan 0.000 0.526 132 G N 0.345 109.160 108.800 0.024 0.000 2.298 132 G HA2 0.409 4.373 3.960 0.008 0.000 0.309 132 G HA3 0.409 4.373 3.960 0.008 0.000 0.309 132 G C -0.958 173.740 174.900 -0.336 0.000 1.279 132 G CA -0.525 44.451 45.100 -0.206 0.000 1.042 132 G HN 1.113 nan 8.290 nan 0.000 0.480 133 A N -0.757 121.725 122.820 -0.564 0.000 2.337 133 A HA 0.935 5.260 4.320 0.008 0.000 0.329 133 A C -1.198 175.947 177.584 -0.731 0.000 1.146 133 A CA -0.471 51.279 52.037 -0.478 0.000 0.800 133 A CB 1.072 19.890 19.000 -0.304 0.000 1.220 133 A HN 1.320 nan 8.150 nan 0.000 0.472 134 Y N -0.041 120.021 120.300 -0.395 0.000 2.553 134 Y HA 0.692 5.246 4.550 0.007 0.000 0.347 134 Y C 0.219 175.968 175.900 -0.251 0.000 1.019 134 Y CA -0.681 57.196 58.100 -0.372 0.000 1.032 134 Y CB 2.239 40.307 38.460 -0.653 0.000 1.284 134 Y HN 0.732 nan 8.280 nan 0.000 0.466 135 R N 2.380 122.839 120.500 -0.068 0.000 2.435 135 R HA 0.333 4.678 4.340 0.008 0.000 0.308 135 R C -0.935 175.275 176.300 -0.150 0.000 0.975 135 R CA -0.450 55.491 56.100 -0.265 0.000 0.867 135 R CB 0.337 30.414 30.300 -0.372 0.000 1.171 135 R HN 0.903 nan 8.270 nan 0.000 0.470 136 N N 3.095 121.716 118.700 -0.131 0.000 2.725 136 N HA -0.200 4.545 4.740 0.008 0.000 0.251 136 N C 0.494 176.025 175.510 0.036 0.000 1.031 136 N CA 1.653 54.679 53.050 -0.041 0.000 0.720 136 N CB -1.052 37.380 38.487 -0.091 0.000 0.930 136 N HN 1.107 nan 8.380 nan 0.000 0.543 137 G N -0.808 108.058 108.800 0.110 0.000 2.155 137 G HA2 -0.319 3.646 3.960 0.008 0.000 0.257 137 G HA3 -0.319 3.646 3.960 0.008 0.000 0.257 137 G C -0.327 174.673 174.900 0.166 0.000 0.983 137 G CA 0.773 45.945 45.100 0.120 0.000 0.676 137 G HN 0.680 nan 8.290 nan 0.000 0.528 138 E N 0.008 120.305 120.200 0.161 0.000 2.199 138 E HA 0.540 4.895 4.350 0.008 0.000 0.265 138 E C 0.107 176.748 176.600 0.067 0.000 0.882 138 E CA -1.138 55.337 56.400 0.126 0.000 0.759 138 E CB 1.873 31.590 29.700 0.029 0.000 1.148 138 E HN 0.272 nan 8.360 nan 0.000 0.412 139 R N 2.478 122.967 120.500 -0.019 0.000 2.640 139 R HA 0.142 4.487 4.340 0.008 0.000 0.270 139 R C 0.282 176.447 176.300 -0.224 0.000 1.024 139 R CA 0.408 56.307 56.100 -0.334 0.000 1.085 139 R CB 0.279 30.373 30.300 -0.343 0.000 0.963 139 R HN 0.587 nan 8.270 nan 0.000 0.426 140 I N -0.556 119.851 120.570 -0.271 0.000 2.957 140 I HA 0.601 4.776 4.170 0.008 0.000 0.310 140 I C -0.736 175.264 176.117 -0.196 0.000 1.063 140 I CA -0.947 60.247 61.300 -0.177 0.000 1.033 140 I CB 2.307 40.235 38.000 -0.120 0.000 1.230 140 I HN 0.550 nan 8.210 nan 0.000 0.447 141 E N 2.683 122.786 120.200 -0.163 0.000 2.392 141 E HA 0.368 4.723 4.350 0.008 0.000 0.279 141 E C -0.968 175.521 176.600 -0.185 0.000 0.964 141 E CA -0.799 55.497 56.400 -0.172 0.000 0.777 141 E CB 2.087 31.706 29.700 -0.135 0.000 1.249 141 E HN 0.728 nan 8.360 nan 0.000 0.449 142 V N 0.382 120.154 119.914 -0.237 0.000 3.096 142 V HA 0.412 4.537 4.120 0.008 0.000 0.306 142 V C 0.742 176.759 176.094 -0.127 0.000 1.088 142 V CA 0.040 62.171 62.300 -0.281 0.000 1.129 142 V CB 0.604 32.196 31.823 -0.385 0.000 1.014 142 V HN 0.830 nan 8.190 nan 0.000 0.486 143 S N 1.497 117.153 115.700 -0.074 0.000 2.600 143 S HA 0.219 4.694 4.470 0.008 0.000 0.265 143 S C 0.293 174.903 174.600 0.016 0.000 1.325 143 S CA 0.136 58.325 58.200 -0.018 0.000 1.002 143 S CB 0.920 64.124 63.200 0.008 0.000 0.921 143 S HN 1.083 nan 8.310 nan 0.000 0.554 144 D N -0.123 120.287 120.400 0.016 0.000 2.427 144 D HA 0.368 5.013 4.640 0.008 0.000 0.224 144 D C 0.509 176.837 176.300 0.046 0.000 1.157 144 D CA -0.290 53.728 54.000 0.030 0.000 0.828 144 D CB -0.511 40.297 40.800 0.015 0.000 0.974 144 D HN 0.727 nan 8.370 nan 0.000 0.498 145 A N 1.348 124.203 122.820 0.059 0.000 2.546 145 A HA 0.194 4.519 4.320 0.008 0.000 0.243 145 A C 1.131 178.763 177.584 0.080 0.000 1.063 145 A CA -0.037 52.041 52.037 0.068 0.000 0.757 145 A CB 0.173 19.219 19.000 0.076 0.000 0.991 145 A HN 0.463 nan 8.150 nan 0.000 0.503 146 E N 1.221 121.466 120.200 0.075 0.000 2.601 146 E HA 0.140 4.495 4.350 0.008 0.000 0.219 146 E C -0.570 176.079 176.600 0.082 0.000 0.964 146 E CA -0.114 56.332 56.400 0.076 0.000 1.050 146 E CB 0.198 29.934 29.700 0.060 0.000 1.068 146 E HN 0.761 nan 8.360 nan 0.000 0.496 147 E N 0.989 121.246 120.200 0.096 0.000 2.222 147 E HA 0.302 4.657 4.350 0.008 0.000 0.272 147 E C 0.599 177.283 176.600 0.139 0.000 0.982 147 E CA -0.426 56.040 56.400 0.110 0.000 0.842 147 E CB 1.815 31.591 29.700 0.128 0.000 1.144 147 E HN -0.051 nan 8.360 nan 0.000 0.397 148 L N 0.709 122.009 121.223 0.129 0.000 2.275 148 L HA -0.095 4.250 4.340 0.008 0.000 0.215 148 L C 0.799 177.795 176.870 0.210 0.000 1.119 148 L CA 0.731 55.650 54.840 0.132 0.000 0.790 148 L CB -0.113 41.960 42.059 0.023 0.000 0.919 148 L HN 0.618 nan 8.230 nan 0.000 0.443 149 Y N 1.927 122.273 120.300 0.076 0.000 2.532 149 Y HA 0.125 4.681 4.550 0.009 0.000 0.337 149 Y C 0.490 176.471 175.900 0.135 0.000 1.274 149 Y CA -1.248 56.911 58.100 0.099 0.000 1.817 149 Y CB -0.159 38.333 38.460 0.053 0.000 1.769 149 Y HN 0.256 nan 8.280 nan 0.000 0.447 150 C N 2.068 121.412 119.300 0.072 0.000 3.161 150 C HA 0.561 5.026 4.460 0.008 0.000 0.330 150 C C -0.740 174.230 174.990 -0.033 0.000 1.396 150 C CA -1.295 57.735 59.018 0.020 0.000 1.536 150 C CB 1.452 29.255 27.740 0.106 0.000 1.978 150 C HN 0.615 nan 8.230 nan 0.000 0.454 151 N N 1.579 120.254 118.700 -0.042 0.000 2.437 151 N HA 0.543 5.288 4.740 0.008 0.000 0.243 151 N C -0.421 175.179 175.510 0.149 0.000 1.041 151 N CA 0.328 53.372 53.050 -0.011 0.000 0.940 151 N CB 1.482 39.845 38.487 -0.207 0.000 1.133 151 N HN 1.016 nan 8.380 nan 0.000 0.506 152 A N 3.094 125.911 122.820 -0.005 0.000 2.342 152 A HA 0.611 4.936 4.320 0.008 0.000 0.323 152 A C 0.086 177.550 177.584 -0.201 0.000 1.125 152 A CA -0.696 51.199 52.037 -0.238 0.000 0.785 152 A CB 0.847 19.210 19.000 -1.061 0.000 1.221 152 A HN 0.616 nan 8.150 nan 0.000 0.463 153 I N 2.878 123.306 120.570 -0.236 0.000 2.371 153 I HA 0.405 4.580 4.170 0.008 0.000 0.290 153 I C -0.204 175.654 176.117 -0.431 0.000 1.028 153 I CA 0.031 61.137 61.300 -0.323 0.000 1.345 153 I CB 0.865 38.790 38.000 -0.124 0.000 1.407 153 I HN 0.614 nan 8.210 nan 0.000 0.501 154 I N 6.571 126.886 120.570 -0.426 0.000 2.610 154 I HA 0.310 4.484 4.170 0.008 0.000 0.289 154 I C -1.705 174.214 176.117 -0.331 0.000 1.163 154 I CA -0.522 60.541 61.300 -0.394 0.000 1.044 154 I CB 1.672 39.460 38.000 -0.354 0.000 1.251 154 I HN 0.377 nan 8.210 nan 0.000 0.424 155 Y N 7.457 127.514 120.300 -0.405 0.000 2.434 155 Y HA 0.486 5.041 4.550 0.007 0.000 0.341 155 Y C -0.899 174.796 175.900 -0.342 0.000 0.965 155 Y CA -0.327 57.470 58.100 -0.505 0.000 1.205 155 Y CB 0.775 38.839 38.460 -0.660 0.000 1.121 155 Y HN 0.374 nan 8.280 nan 0.000 0.507 156 Y N 3.416 123.747 120.300 0.052 0.000 2.536 156 Y HA 0.479 5.033 4.550 0.007 0.000 0.347 156 Y C -2.190 173.760 175.900 0.084 0.000 1.000 156 Y CA -3.086 55.016 58.100 0.003 0.000 1.051 156 Y CB 2.143 40.603 38.460 0.000 0.000 1.259 156 Y HN 0.413 nan 8.280 nan 0.000 0.468 157 P HA 0.028 nan 4.420 nan 0.000 0.267 157 P C -0.435 176.976 177.300 0.184 0.000 1.205 157 P CA 0.299 63.605 63.100 0.344 0.000 0.765 157 P CB 0.693 32.551 31.700 0.264 0.000 0.828 158 D N 2.264 122.723 120.400 0.098 0.000 2.510 158 D HA 0.038 4.683 4.640 0.008 0.000 0.234 158 D C 0.506 176.706 176.300 -0.167 0.000 1.178 158 D CA 0.096 54.082 54.000 -0.022 0.000 0.816 158 D CB 0.650 41.465 40.800 0.025 0.000 1.143 158 D HN 0.361 nan 8.370 nan 0.000 0.526 159 R N -0.209 120.076 120.500 -0.358 0.000 2.829 159 R HA 0.368 4.712 4.340 0.008 0.000 0.267 159 R C -1.147 174.901 176.300 -0.419 0.000 1.051 159 R CA -0.761 55.111 56.100 -0.380 0.000 0.927 159 R CB 0.566 30.608 30.300 -0.430 0.000 1.292 159 R HN -0.228 nan 8.270 nan 0.000 0.445 160 K N 0.765 120.989 120.400 -0.293 0.000 2.451 160 K HA 0.246 4.571 4.320 0.008 0.000 0.280 160 K C -0.751 175.675 176.600 -0.291 0.000 1.020 160 K CA 0.616 56.786 56.287 -0.194 0.000 1.008 160 K CB 0.184 32.618 32.500 -0.110 0.000 0.917 160 K HN 0.263 nan 8.250 nan 0.000 0.478 161 F N 1.988 121.895 119.950 -0.071 0.000 2.593 161 F HA 0.250 4.782 4.527 0.008 0.000 0.320 161 F C -1.283 174.374 175.800 -0.239 0.000 1.060 161 F CA -2.107 55.770 58.000 -0.206 0.000 0.940 161 F CB 2.147 41.045 39.000 -0.169 0.000 1.268 161 F HN 0.457 nan 8.300 nan 0.000 0.475 162 P HA 0.139 nan 4.420 nan 0.000 0.261 162 P C -0.487 176.789 177.300 -0.039 0.000 1.352 162 P CA 0.202 63.236 63.100 -0.111 0.000 0.891 162 P CB -0.243 31.372 31.700 -0.142 0.000 1.383 163 F N 0.801 120.830 119.950 0.131 0.000 2.450 163 F HA 0.195 4.727 4.527 0.009 0.000 0.339 163 F C 2.214 177.970 175.800 -0.073 0.000 1.146 163 F CA -0.523 57.483 58.000 0.011 0.000 1.267 163 F CB 1.096 40.071 39.000 -0.042 0.000 1.178 163 F HN -0.243 nan 8.300 nan 0.000 0.585 164 K N 1.324 121.594 120.400 -0.216 0.000 2.103 164 K HA 0.036 4.361 4.320 0.008 0.000 0.204 164 K C 0.064 176.563 176.600 -0.168 0.000 1.052 164 K CA 1.183 57.097 56.287 -0.621 0.000 0.945 164 K CB 0.291 32.170 32.500 -1.035 0.000 0.722 164 K HN 0.640 nan 8.250 nan 0.000 0.443 165 R N -0.239 120.233 120.500 -0.047 0.000 2.668 165 R HA 0.393 4.738 4.340 0.008 0.000 0.272 165 R C -1.102 175.230 176.300 0.053 0.000 1.019 165 R CA -0.588 55.528 56.100 0.028 0.000 0.894 165 R CB 2.040 32.361 30.300 0.035 0.000 1.228 165 R HN -0.005 nan 8.270 nan 0.000 0.460 166 M N 2.482 122.109 119.600 0.045 0.000 2.321 166 M HA 0.573 5.058 4.480 0.008 0.000 0.315 166 M C -0.534 175.718 176.300 -0.079 0.000 1.052 166 M CA -0.865 54.415 55.300 -0.033 0.000 0.936 166 M CB 2.019 34.625 32.600 0.010 0.000 1.639 166 M HN 0.243 nan 8.290 nan 0.000 0.433 167 R N 2.895 123.285 120.500 -0.184 0.000 2.795 167 R HA 0.789 5.134 4.340 0.008 0.000 0.275 167 R C -1.425 174.572 176.300 -0.506 0.000 0.981 167 R CA -0.757 55.119 56.100 -0.374 0.000 0.917 167 R CB 2.289 32.331 30.300 -0.429 0.000 1.202 167 R HN 0.760 nan 8.270 nan 0.000 0.469 168 I N 1.890 122.078 120.570 -0.637 0.000 2.540 168 I HA 0.244 4.419 4.170 0.008 0.000 0.280 168 I C -0.045 175.812 176.117 -0.434 0.000 1.083 168 I CA -0.156 60.816 61.300 -0.546 0.000 1.080 168 I CB 1.256 38.966 38.000 -0.483 0.000 1.205 168 I HN 0.520 nan 8.210 nan 0.000 0.459 169 F N 2.719 122.667 119.950 -0.003 0.000 2.714 169 F HA 0.313 4.844 4.527 0.008 0.000 0.294 169 F C 1.893 177.795 175.800 0.170 0.000 1.120 169 F CA 0.442 58.508 58.000 0.110 0.000 1.398 169 F CB 0.615 39.720 39.000 0.174 0.000 1.120 169 F HN 0.665 nan 8.300 nan 0.000 0.589 170 G N 0.573 109.603 108.800 0.383 0.000 2.130 170 G HA2 -0.198 3.767 3.960 0.008 0.000 0.216 170 G HA3 -0.198 3.767 3.960 0.008 0.000 0.216 170 G C 0.215 175.291 174.900 0.294 0.000 0.999 170 G CA 0.201 45.516 45.100 0.359 0.000 0.686 170 G HN 0.413 nan 8.290 nan 0.000 0.515 171 S N -0.785 115.068 115.700 0.255 0.000 2.413 171 S HA 0.689 5.164 4.470 0.008 0.000 0.170 171 S C 1.315 175.921 174.600 0.011 0.000 1.294 171 S CA 0.800 59.066 58.200 0.110 0.000 1.201 171 S CB 0.241 63.489 63.200 0.081 0.000 1.328 171 S HN 1.736 nan 8.310 nan 0.000 0.418 172 A N 3.470 126.287 122.820 -0.004 0.000 1.940 172 A HA 0.108 4.433 4.320 0.008 0.000 0.219 172 A C 2.365 179.773 177.584 -0.294 0.000 1.176 172 A CA 2.049 54.027 52.037 -0.097 0.000 0.631 172 A CB -1.095 17.834 19.000 -0.118 0.000 0.814 172 A HN 1.317 nan 8.150 nan 0.000 0.446 173 A N -0.816 121.871 122.820 -0.222 0.000 1.883 173 A HA -0.118 4.207 4.320 0.008 0.000 0.217 173 A C 2.316 179.680 177.584 -0.365 0.000 1.186 173 A CA 2.392 54.277 52.037 -0.253 0.000 0.624 173 A CB -1.300 17.612 19.000 -0.146 0.000 0.822 173 A HN 0.473 nan 8.150 nan 0.000 0.444 174 T N -0.076 114.247 114.554 -0.385 0.000 2.821 174 T HA -0.101 4.254 4.350 0.008 0.000 0.267 174 T C 1.690 175.812 174.700 -0.962 0.000 1.046 174 T CA 1.528 63.235 62.100 -0.655 0.000 1.139 174 T CB -0.235 68.270 68.868 -0.605 0.000 0.871 174 T HN 0.663 nan 8.240 nan 0.000 0.454 175 E N 0.818 120.623 120.200 -0.658 0.000 2.152 175 E HA 0.039 4.394 4.350 0.008 0.000 0.192 175 E C 2.069 178.458 176.600 -0.351 0.000 0.983 175 E CA 0.550 56.683 56.400 -0.445 0.000 0.818 175 E CB -0.264 29.495 29.700 0.099 0.000 0.758 175 E HN 0.384 nan 8.360 nan 0.000 0.467 176 L N 0.198 121.065 121.223 -0.594 0.000 2.201 176 L HA -0.187 4.158 4.340 0.008 0.000 0.212 176 L C 2.226 178.935 176.870 -0.267 0.000 1.105 176 L CA 0.560 55.098 54.840 -0.503 0.000 0.775 176 L CB -0.094 41.610 42.059 -0.591 0.000 0.913 176 L HN 0.303 nan 8.230 nan 0.000 0.440 177 C N -1.235 117.779 119.300 -0.477 0.000 2.485 177 C HA -0.061 4.404 4.460 0.008 0.000 0.278 177 C C 2.552 177.347 174.990 -0.326 0.000 1.356 177 C CA 0.026 58.657 59.018 -0.646 0.000 1.747 177 C CB -0.764 26.134 27.740 -1.404 0.000 2.001 177 C HN 0.462 nan 8.230 nan 0.000 0.501 178 F N 0.056 119.851 119.950 -0.257 0.000 2.202 178 F HA -0.180 4.351 4.527 0.007 0.000 0.301 178 F C 2.281 178.159 175.800 0.129 0.000 1.082 178 F CA 1.275 59.273 58.000 -0.004 0.000 1.313 178 F CB -0.477 38.553 39.000 0.051 0.000 1.024 178 F HN 0.301 nan 8.300 nan 0.000 0.495 179 F N 1.009 121.062 119.950 0.171 0.000 2.163 179 F HA -0.044 4.487 4.527 0.008 0.000 0.297 179 F C 2.358 178.195 175.800 0.062 0.000 1.094 179 F CA 1.143 59.229 58.000 0.143 0.000 1.290 179 F CB -0.425 38.638 39.000 0.105 0.000 1.017 179 F HN -0.133 nan 8.300 nan 0.000 0.483 180 A N 0.730 123.347 122.820 -0.338 0.000 1.940 180 A HA -0.270 4.055 4.320 0.008 0.000 0.219 180 A C 1.552 178.965 177.584 -0.285 0.000 1.176 180 A CA 2.041 53.823 52.037 -0.426 0.000 0.631 180 A CB -1.075 17.784 19.000 -0.236 0.000 0.814 180 A HN 0.662 nan 8.150 nan 0.000 0.446 181 D N -3.129 117.213 120.400 -0.096 0.000 2.340 181 D HA 0.331 4.976 4.640 0.008 0.000 0.217 181 D C 1.063 177.330 176.300 -0.056 0.000 1.081 181 D CA 0.838 54.820 54.000 -0.030 0.000 0.842 181 D CB -0.353 40.524 40.800 0.128 0.000 0.934 181 D HN 0.793 nan 8.370 nan 0.000 0.511 182 G N -0.200 108.549 108.800 -0.085 0.000 2.175 182 G HA2 -0.358 3.607 3.960 0.008 0.000 0.244 182 G HA3 -0.358 3.607 3.960 0.008 0.000 0.244 182 G C 1.351 176.245 174.900 -0.011 0.000 0.982 182 G CA 0.427 45.493 45.100 -0.057 0.000 0.641 182 G HN 0.310 nan 8.290 nan 0.000 0.527 183 S N -0.592 115.125 115.700 0.028 0.000 2.370 183 S HA 0.181 4.656 4.470 0.008 0.000 0.226 183 S C 0.838 175.366 174.600 -0.120 0.000 1.033 183 S CA 1.118 59.297 58.200 -0.035 0.000 1.011 183 S CB -0.082 63.122 63.200 0.006 0.000 0.852 183 S HN 0.438 nan 8.310 nan 0.000 0.457 184 F N 0.854 120.869 119.950 0.108 0.000 2.523 184 F HA 0.371 4.902 4.527 0.006 0.000 0.329 184 F C 0.964 176.891 175.800 0.212 0.000 1.061 184 F CA -1.030 57.059 58.000 0.149 0.000 0.967 184 F CB 1.168 40.297 39.000 0.216 0.000 1.218 184 F HN -0.128 nan 8.300 nan 0.000 0.480 185 D N 0.386 120.975 120.400 0.315 0.000 2.305 185 D HA 0.074 4.719 4.640 0.008 0.000 0.206 185 D C -0.045 176.454 176.300 0.331 0.000 0.974 185 D CA 0.913 55.076 54.000 0.273 0.000 0.871 185 D CB 0.303 41.183 40.800 0.134 0.000 0.947 185 D HN 0.428 nan 8.370 nan 0.000 0.516 186 C N -1.669 117.755 119.300 0.207 0.000 3.311 186 C HA 0.744 5.209 4.460 0.008 0.000 0.325 186 C C -1.260 173.657 174.990 -0.122 0.000 1.352 186 C CA -1.490 57.447 59.018 -0.134 0.000 1.308 186 C CB 0.898 28.533 27.740 -0.175 0.000 1.619 186 C HN 0.067 nan 8.230 nan 0.000 0.469 187 F N 1.433 121.092 119.950 -0.484 0.000 2.518 187 F HA 0.828 5.360 4.527 0.007 0.000 0.323 187 F C -1.267 174.373 175.800 -0.267 0.000 1.129 187 F CA -0.861 56.959 58.000 -0.300 0.000 0.920 187 F CB 1.123 39.979 39.000 -0.239 0.000 1.160 187 F HN 0.690 nan 8.300 nan 0.000 0.440 188 L N 5.954 126.755 121.223 -0.703 0.000 2.376 188 L HA 0.417 4.761 4.340 0.008 0.000 0.275 188 L C -1.304 175.189 176.870 -0.629 0.000 0.987 188 L CA -0.690 53.843 54.840 -0.512 0.000 0.828 188 L CB 1.797 43.633 42.059 -0.373 0.000 1.249 188 L HN 0.500 nan 8.230 nan 0.000 0.409 189 D N 4.566 124.727 120.400 -0.397 0.000 2.454 189 D HA 0.308 4.953 4.640 0.008 0.000 0.247 189 D C 0.290 176.503 176.300 -0.146 0.000 1.129 189 D CA -0.307 53.525 54.000 -0.280 0.000 0.877 189 D CB 1.466 42.114 40.800 -0.254 0.000 1.082 189 D HN 0.589 nan 8.370 nan 0.000 0.537 190 I N 0.307 120.816 120.570 -0.102 0.000 3.927 190 I HA 0.366 4.541 4.170 0.008 0.000 0.332 190 I C 0.224 176.332 176.117 -0.014 0.000 1.485 190 I CA -0.675 60.603 61.300 -0.038 0.000 1.131 190 I CB 0.164 38.172 38.000 0.014 0.000 1.092 190 I HN -0.155 nan 8.210 nan 0.000 0.410 191 R N 2.635 123.107 120.500 -0.047 0.000 2.458 191 R HA 0.154 4.499 4.340 0.008 0.000 0.303 191 R C -1.448 174.847 176.300 -0.008 0.000 1.013 191 R CA -1.103 54.983 56.100 -0.022 0.000 1.026 191 R CB 0.276 30.534 30.300 -0.071 0.000 0.948 191 R HN 0.118 nan 8.270 nan 0.000 0.417 192 P HA -0.098 nan 4.420 nan 0.000 0.218 192 P C 0.623 177.926 177.300 0.005 0.000 1.149 192 P CA 0.953 64.060 63.100 0.010 0.000 0.817 192 P CB 0.253 31.964 31.700 0.019 0.000 0.785 193 G N 1.387 110.193 108.800 0.011 0.000 3.101 193 G HA2 0.033 3.997 3.960 0.008 0.000 0.272 193 G HA3 0.033 3.997 3.960 0.008 0.000 0.272 193 G C -0.138 174.755 174.900 -0.011 0.000 0.801 193 G CA -0.426 44.678 45.100 0.007 0.000 1.978 193 G HN 0.154 nan 8.290 nan 0.000 0.591 194 K N 1.305 121.692 120.400 -0.021 0.000 2.530 194 K HA 0.028 4.353 4.320 0.008 0.000 0.280 194 K C 0.556 177.129 176.600 -0.046 0.000 1.004 194 K CA 0.341 56.603 56.287 -0.041 0.000 1.071 194 K CB 0.705 33.184 32.500 -0.035 0.000 0.876 194 K HN 0.264 nan 8.250 nan 0.000 0.487 195 M N 1.709 121.265 119.600 -0.073 0.000 2.188 195 M HA 0.062 4.546 4.480 0.008 0.000 0.310 195 M C -0.179 176.067 176.300 -0.091 0.000 0.993 195 M CA -0.271 54.987 55.300 -0.070 0.000 1.127 195 M CB -0.281 32.277 32.600 -0.070 0.000 1.927 195 M HN 0.464 nan 8.290 nan 0.000 0.655 196 L N 3.105 124.252 121.223 -0.127 0.000 2.513 196 L HA 0.119 4.463 4.340 0.008 0.000 0.272 196 L C 0.186 176.987 176.870 -0.115 0.000 1.187 196 L CA 0.825 55.584 54.840 -0.135 0.000 0.895 196 L CB 0.109 42.084 42.059 -0.140 0.000 1.147 196 L HN 0.151 nan 8.230 nan 0.000 0.483 197 R N 3.861 124.289 120.500 -0.120 0.000 2.598 197 R HA 0.276 4.621 4.340 0.008 0.000 0.279 197 R C 1.007 177.131 176.300 -0.292 0.000 0.984 197 R CA -0.861 55.124 56.100 -0.191 0.000 0.999 197 R CB 1.223 31.446 30.300 -0.129 0.000 1.114 197 R HN 0.721 nan 8.270 nan 0.000 0.493 198 I N 1.456 121.749 120.570 -0.462 0.000 2.423 198 I HA -0.267 3.908 4.170 0.008 0.000 0.254 198 I C 1.056 176.897 176.117 -0.461 0.000 1.151 198 I CA 1.546 62.593 61.300 -0.421 0.000 1.421 198 I CB -0.069 37.710 38.000 -0.369 0.000 1.079 198 I HN 0.625 nan 8.210 nan 0.000 0.431 199 Y N -0.352 119.858 120.300 -0.151 0.000 2.352 199 Y HA -0.154 4.400 4.550 0.008 0.000 0.292 199 Y C 2.059 177.866 175.900 -0.156 0.000 1.136 199 Y CA 0.919 58.909 58.100 -0.183 0.000 1.227 199 Y CB -0.504 37.880 38.460 -0.127 0.000 0.991 199 Y HN 0.189 nan 8.280 nan 0.000 0.545 200 D N -0.731 119.651 120.400 -0.030 0.000 2.367 200 D HA 0.148 4.793 4.640 0.008 0.000 0.207 200 D C 1.843 178.066 176.300 -0.129 0.000 1.034 200 D CA 0.731 54.694 54.000 -0.062 0.000 0.861 200 D CB 0.308 41.078 40.800 -0.050 0.000 0.943 200 D HN 0.361 nan 8.370 nan 0.000 0.515 201 A N 0.793 123.525 122.820 -0.147 0.000 1.997 201 A HA 0.338 4.662 4.320 0.008 0.000 0.212 201 A C 2.199 179.709 177.584 -0.122 0.000 1.178 201 A CA 1.019 52.966 52.037 -0.150 0.000 0.698 201 A CB -0.125 18.804 19.000 -0.119 0.000 0.842 201 A HN 0.143 nan 8.150 nan 0.000 0.458 202 A N 0.466 123.207 122.820 -0.132 0.000 1.845 202 A HA 0.151 4.476 4.320 0.008 0.000 0.215 202 A C 2.507 180.076 177.584 -0.025 0.000 1.195 202 A CA 2.202 54.187 52.037 -0.087 0.000 0.616 202 A CB -1.182 17.664 19.000 -0.257 0.000 0.832 202 A HN 1.040 nan 8.150 nan 0.000 0.443 203 A N -0.631 122.150 122.820 -0.064 0.000 1.902 203 A HA 0.098 4.423 4.320 0.008 0.000 0.217 203 A C 2.421 180.014 177.584 0.015 0.000 1.181 203 A CA 2.038 54.076 52.037 0.002 0.000 0.623 203 A CB -1.432 17.564 19.000 -0.007 0.000 0.818 203 A HN 0.801 nan 8.150 nan 0.000 0.443 204 G N -0.741 108.012 108.800 -0.078 0.000 2.422 204 G HA2 -0.078 3.887 3.960 0.008 0.000 0.218 204 G HA3 -0.078 3.887 3.960 0.008 0.000 0.218 204 G C 1.477 176.330 174.900 -0.079 0.000 1.146 204 G CA 1.188 46.202 45.100 -0.143 0.000 0.769 204 G HN 0.322 nan 8.290 nan 0.000 0.547 205 V N 0.173 120.068 119.914 -0.033 0.000 2.358 205 V HA -0.089 4.036 4.120 0.008 0.000 0.246 205 V C 2.286 178.429 176.094 0.081 0.000 1.047 205 V CA 1.635 63.949 62.300 0.025 0.000 1.035 205 V CB -0.578 31.268 31.823 0.040 0.000 0.658 205 V HN 0.363 nan 8.190 nan 0.000 0.452 206 F N 0.636 120.572 119.950 -0.023 0.000 2.102 206 F HA -0.176 4.355 4.527 0.007 0.000 0.298 206 F C 2.097 177.878 175.800 -0.032 0.000 1.105 206 F CA 1.727 59.723 58.000 -0.007 0.000 1.239 206 F CB -0.236 38.764 39.000 0.001 0.000 0.991 206 F HN 0.051 nan 8.300 nan 0.000 0.474 207 I N 0.079 120.665 120.570 0.027 0.000 2.179 207 I HA -0.294 3.881 4.170 0.008 0.000 0.242 207 I C 2.666 178.684 176.117 -0.165 0.000 1.088 207 I CA 1.274 62.513 61.300 -0.101 0.000 1.357 207 I CB -0.988 36.984 38.000 -0.046 0.000 1.051 207 I HN 0.201 nan 8.210 nan 0.000 0.409 208 A N 0.290 123.046 122.820 -0.106 0.000 1.972 208 A HA -0.217 4.108 4.320 0.008 0.000 0.219 208 A C 2.205 179.730 177.584 -0.097 0.000 1.169 208 A CA 1.662 53.639 52.037 -0.100 0.000 0.635 208 A CB -0.541 18.533 19.000 0.124 0.000 0.810 208 A HN 0.461 nan 8.150 nan 0.000 0.446 209 E N -0.356 119.785 120.200 -0.098 0.000 2.072 209 E HA -0.132 4.223 4.350 0.008 0.000 0.191 209 E C 1.820 178.303 176.600 -0.196 0.000 0.985 209 E CA 0.865 57.196 56.400 -0.115 0.000 0.801 209 E CB -0.059 29.577 29.700 -0.107 0.000 0.750 209 E HN 0.316 nan 8.360 nan 0.000 0.452 210 K N 0.398 120.612 120.400 -0.311 0.000 2.209 210 K HA -0.062 4.263 4.320 0.008 0.000 0.204 210 K C 1.809 178.268 176.600 -0.235 0.000 1.048 210 K CA 0.902 57.004 56.287 -0.309 0.000 0.940 210 K CB -0.093 32.165 32.500 -0.403 0.000 0.729 210 K HN 0.058 nan 8.250 nan 0.000 0.451 211 A N -0.003 122.678 122.820 -0.231 0.000 2.235 211 A HA 0.211 4.536 4.320 0.008 0.000 0.208 211 A C 1.308 178.777 177.584 -0.191 0.000 1.172 211 A CA 1.126 53.027 52.037 -0.227 0.000 0.786 211 A CB -0.144 18.700 19.000 -0.259 0.000 0.804 211 A HN 0.381 nan 8.150 nan 0.000 0.479 212 G N -2.345 106.365 108.800 -0.150 0.000 2.168 212 G HA2 0.026 3.990 3.960 0.008 0.000 0.197 212 G HA3 0.026 3.990 3.960 0.008 0.000 0.197 212 G C 0.585 175.456 174.900 -0.049 0.000 0.997 212 G CA 0.042 45.083 45.100 -0.097 0.000 0.658 212 G HN 1.297 nan 8.290 nan 0.000 0.513 213 G N -0.306 108.477 108.800 -0.028 0.000 2.476 213 G HA2 0.550 4.515 3.960 0.008 0.000 0.286 213 G HA3 0.550 4.515 3.960 0.008 0.000 0.286 213 G C -0.198 174.766 174.900 0.106 0.000 1.177 213 G CA -0.084 45.112 45.100 0.159 0.000 0.870 213 G HN 0.430 nan 8.290 nan 0.000 0.528 214 K N 0.253 120.711 120.400 0.097 0.000 2.211 214 K HA 0.537 4.862 4.320 0.008 0.000 0.275 214 K C -1.131 175.442 176.600 -0.046 0.000 1.024 214 K CA -0.465 55.772 56.287 -0.084 0.000 0.887 214 K CB 1.303 33.624 32.500 -0.299 0.000 1.084 214 K HN 0.187 nan 8.250 nan 0.000 0.463 215 V N 3.839 123.728 119.914 -0.041 0.000 2.569 215 V HA 0.391 4.516 4.120 0.008 0.000 0.301 215 V C -0.367 175.753 176.094 0.043 0.000 1.044 215 V CA -0.703 61.622 62.300 0.042 0.000 0.874 215 V CB 1.596 33.459 31.823 0.067 0.000 1.002 215 V HN 1.053 nan 8.190 nan 0.000 0.424 216 T N 0.348 114.978 114.554 0.126 0.000 2.838 216 T HA 0.612 4.967 4.350 0.008 0.000 0.292 216 T C -0.436 174.323 174.700 0.098 0.000 1.113 216 T CA -0.757 61.411 62.100 0.114 0.000 1.008 216 T CB 2.277 71.244 68.868 0.164 0.000 1.259 216 T HN 0.426 nan 8.240 nan 0.000 0.520 217 E N 0.038 120.277 120.200 0.066 0.000 2.435 217 E HA 0.195 4.550 4.350 0.008 0.000 0.254 217 E C 1.392 178.016 176.600 0.041 0.000 1.289 217 E CA -0.268 56.157 56.400 0.042 0.000 0.983 217 E CB 0.431 30.147 29.700 0.028 0.000 1.010 217 E HN 0.618 nan 8.360 nan 0.000 0.509 218 L N 0.804 122.038 121.223 0.018 0.000 2.131 218 L HA -0.213 4.132 4.340 0.008 0.000 0.210 218 L C 1.606 178.483 176.870 0.012 0.000 1.092 218 L CA 1.410 56.253 54.840 0.005 0.000 0.759 218 L CB -0.545 41.514 42.059 0.001 0.000 0.903 218 L HN 0.483 nan 8.230 nan 0.000 0.435 219 D N -1.230 119.184 120.400 0.024 0.000 2.340 219 D HA 0.029 4.674 4.640 0.008 0.000 0.220 219 D C 1.425 177.753 176.300 0.048 0.000 1.039 219 D CA 0.872 54.888 54.000 0.028 0.000 0.866 219 D CB 0.254 41.067 40.800 0.023 0.000 0.913 219 D HN 0.269 nan 8.370 nan 0.000 0.523 220 G N 0.434 109.279 108.800 0.074 0.000 2.176 220 G HA2 -0.300 3.665 3.960 0.008 0.000 0.232 220 G HA3 -0.300 3.665 3.960 0.008 0.000 0.232 220 G C 0.007 174.957 174.900 0.084 0.000 0.986 220 G CA 0.084 45.259 45.100 0.125 0.000 0.643 220 G HN 0.581 nan 8.290 nan 0.000 0.522 221 E N 1.301 121.535 120.200 0.056 0.000 2.392 221 E HA 0.454 4.809 4.350 0.008 0.000 0.264 221 E C 0.984 177.606 176.600 0.037 0.000 1.024 221 E CA 0.333 56.756 56.400 0.039 0.000 0.903 221 E CB 0.440 30.157 29.700 0.028 0.000 0.963 221 E HN 0.326 nan 8.360 nan 0.000 0.432 222 S N 3.208 118.924 115.700 0.027 0.000 2.568 222 S HA 0.011 4.486 4.470 0.008 0.000 0.282 222 S C 0.834 175.450 174.600 0.027 0.000 1.338 222 S CA -0.260 57.954 58.200 0.024 0.000 1.045 222 S CB 0.342 63.554 63.200 0.020 0.000 0.873 222 S HN 0.582 nan 8.310 nan 0.000 0.516 223 L N 4.204 125.447 121.223 0.033 0.000 2.640 223 L HA 0.291 4.636 4.340 0.008 0.000 0.230 223 L C 2.383 179.277 176.870 0.039 0.000 1.123 223 L CA 0.210 55.072 54.840 0.035 0.000 0.900 223 L CB -0.547 41.538 42.059 0.044 0.000 1.146 223 L HN 0.899 nan 8.230 nan 0.000 0.484 224 G N 0.352 109.174 108.800 0.037 0.000 2.462 224 G HA2 -0.256 3.709 3.960 0.008 0.000 0.220 224 G HA3 -0.256 3.709 3.960 0.008 0.000 0.220 224 G C 1.318 176.222 174.900 0.006 0.000 1.121 224 G CA 0.592 45.712 45.100 0.035 0.000 0.758 224 G HN 0.304 nan 8.290 nan 0.000 0.559 225 N N 0.104 118.803 118.700 -0.001 0.000 2.412 225 N HA 0.051 4.795 4.740 0.008 0.000 0.184 225 N C 0.481 175.974 175.510 -0.028 0.000 1.101 225 N CA 0.189 53.225 53.050 -0.022 0.000 0.881 225 N CB 0.143 38.621 38.487 -0.015 0.000 0.969 225 N HN 0.113 nan 8.380 nan 0.000 0.459 226 K N 1.588 121.986 120.400 -0.004 0.000 2.448 226 K HA 0.062 4.386 4.320 0.008 0.000 0.278 226 K C 0.284 176.882 176.600 -0.003 0.000 1.009 226 K CA 0.425 56.716 56.287 0.006 0.000 0.995 226 K CB 0.787 33.305 32.500 0.031 0.000 0.917 226 K HN 0.087 nan 8.250 nan 0.000 0.481 227 K N 2.012 122.408 120.400 -0.007 0.000 2.156 227 K HA 0.309 4.634 4.320 0.008 0.000 0.250 227 K C 1.096 177.788 176.600 0.153 0.000 0.955 227 K CA -0.525 55.734 56.287 -0.047 0.000 0.855 227 K CB 0.937 33.380 32.500 -0.094 0.000 1.101 227 K HN 0.413 nan 8.250 nan 0.000 0.434 228 F N 0.852 120.755 119.950 -0.077 0.000 2.367 228 F HA -0.134 4.399 4.527 0.009 0.000 0.298 228 F C 1.541 177.405 175.800 0.107 0.000 1.094 228 F CA 0.346 58.357 58.000 0.019 0.000 1.409 228 F CB 0.251 39.322 39.000 0.117 0.000 1.064 228 F HN 0.626 nan 8.300 nan 0.000 0.528 229 D N -1.110 119.439 120.400 0.247 0.000 2.433 229 D HA 0.044 4.689 4.640 0.008 0.000 0.211 229 D C 0.449 176.827 176.300 0.129 0.000 1.114 229 D CA 0.392 54.533 54.000 0.234 0.000 0.837 229 D CB 0.150 41.130 40.800 0.300 0.000 0.984 229 D HN 0.079 nan 8.370 nan 0.000 0.505 230 M N 1.447 121.089 119.600 0.070 0.000 1.986 230 M HA 0.324 4.809 4.480 0.008 0.000 0.247 230 M C -1.020 175.294 176.300 0.023 0.000 0.851 230 M CA -0.330 54.994 55.300 0.039 0.000 0.785 230 M CB 1.213 33.819 32.600 0.010 0.000 1.554 230 M HN -0.242 nan 8.290 nan 0.000 0.361 231 Q N 1.212 121.029 119.800 0.028 0.000 2.293 231 Q HA 0.469 4.814 4.340 0.008 0.000 0.251 231 Q C -0.515 175.470 176.000 -0.025 0.000 0.930 231 Q CA 0.276 56.070 55.803 -0.016 0.000 0.893 231 Q CB 1.588 30.311 28.738 -0.026 0.000 1.215 231 Q HN 0.397 nan 8.270 nan 0.000 0.425 232 E N 1.206 121.377 120.200 -0.048 0.000 2.266 232 E HA 0.387 4.742 4.350 0.008 0.000 0.268 232 E C -0.778 175.785 176.600 -0.062 0.000 0.879 232 E CA -1.074 55.302 56.400 -0.040 0.000 0.762 232 E CB 1.393 31.077 29.700 -0.027 0.000 1.199 232 E HN 0.282 nan 8.360 nan 0.000 0.422 233 R N 1.755 122.226 120.500 -0.050 0.000 2.641 233 R HA 0.360 4.705 4.340 0.008 0.000 0.269 233 R C -0.201 176.067 176.300 -0.053 0.000 1.074 233 R CA -0.087 55.976 56.100 -0.060 0.000 1.133 233 R CB 0.030 30.302 30.300 -0.047 0.000 1.029 233 R HN 0.440 nan 8.270 nan 0.000 0.488 234 L N 1.375 122.560 121.223 -0.062 0.000 2.322 234 L HA 0.463 4.808 4.340 0.008 0.000 0.269 234 L C 0.203 177.045 176.870 -0.045 0.000 1.012 234 L CA -0.712 54.100 54.840 -0.046 0.000 0.815 234 L CB 1.560 43.593 42.059 -0.043 0.000 1.295 234 L HN 0.505 nan 8.230 nan 0.000 0.438 235 N N 1.241 119.924 118.700 -0.028 0.000 2.319 235 N HA 0.713 5.457 4.740 0.008 0.000 0.305 235 N C -1.398 174.110 175.510 -0.004 0.000 1.103 235 N CA -0.718 52.314 53.050 -0.029 0.000 0.815 235 N CB 2.258 40.729 38.487 -0.027 0.000 1.288 235 N HN 0.288 nan 8.380 nan 0.000 0.493 236 I N 1.692 122.262 120.570 0.001 0.000 2.656 236 I HA 0.336 4.511 4.170 0.008 0.000 0.292 236 I C -1.026 175.096 176.117 0.009 0.000 1.144 236 I CA -0.680 60.647 61.300 0.045 0.000 1.038 236 I CB 2.002 40.084 38.000 0.136 0.000 1.244 236 I HN 0.214 nan 8.210 nan 0.000 0.420 237 V N 4.278 124.208 119.914 0.026 0.000 2.444 237 V HA 0.770 4.895 4.120 0.008 0.000 0.294 237 V C 0.005 176.136 176.094 0.061 0.000 1.022 237 V CA -0.471 61.811 62.300 -0.030 0.000 0.850 237 V CB 1.683 33.423 31.823 -0.138 0.000 0.992 237 V HN 0.871 nan 8.190 nan 0.000 0.426 238 A N 4.152 126.930 122.820 -0.071 0.000 2.359 238 A HA 1.037 5.361 4.320 0.008 0.000 0.303 238 A C -0.307 176.951 177.584 -0.543 0.000 1.066 238 A CA 0.092 51.995 52.037 -0.223 0.000 0.730 238 A CB 1.706 20.490 19.000 -0.359 0.000 1.211 238 A HN 1.671 nan 8.150 nan 0.000 0.439 239 A N 2.296 125.030 122.820 -0.143 0.000 2.540 239 A HA 0.676 5.001 4.320 0.008 0.000 0.291 239 A C -0.468 177.346 177.584 0.382 0.000 1.083 239 A CA -0.358 51.739 52.037 0.099 0.000 0.650 239 A CB 0.341 19.399 19.000 0.095 0.000 1.292 239 A HN 1.658 nan 8.150 nan 0.000 0.435 240 N N -0.035 118.875 118.700 0.350 0.000 2.288 240 N HA 0.248 4.993 4.740 0.008 0.000 0.237 240 N C 0.468 176.075 175.510 0.161 0.000 1.311 240 N CA 0.499 53.679 53.050 0.218 0.000 0.909 240 N CB 0.317 38.891 38.487 0.146 0.000 1.167 240 N HN 0.675 nan 8.380 nan 0.000 0.476 241 E N -0.551 119.707 120.200 0.096 0.000 2.160 241 E HA -0.186 4.169 4.350 0.008 0.000 0.195 241 E C 1.026 177.680 176.600 0.089 0.000 0.991 241 E CA 1.594 58.035 56.400 0.068 0.000 0.810 241 E CB 0.045 29.765 29.700 0.034 0.000 0.742 241 E HN 0.623 nan 8.360 nan 0.000 0.466 242 K N -0.688 119.764 120.400 0.088 0.000 2.076 242 K HA -0.041 4.284 4.320 0.008 0.000 0.204 242 K C 2.010 178.669 176.600 0.097 0.000 1.051 242 K CA 0.859 57.194 56.287 0.080 0.000 0.949 242 K CB -0.085 32.454 32.500 0.065 0.000 0.726 242 K HN 0.108 nan 8.250 nan 0.000 0.443 243 L N 0.891 122.184 121.223 0.117 0.000 2.240 243 L HA -0.068 4.277 4.340 0.008 0.000 0.211 243 L C 2.339 179.279 176.870 0.116 0.000 1.106 243 L CA 1.433 56.341 54.840 0.112 0.000 0.793 243 L CB -0.460 41.673 42.059 0.122 0.000 0.927 243 L HN 0.266 nan 8.230 nan 0.000 0.446 244 H N 1.089 120.188 119.070 0.049 0.000 2.290 244 H HA -0.077 4.483 4.556 0.008 0.000 0.298 244 H C -0.748 174.597 175.328 0.028 0.000 1.087 244 H CA 2.294 58.361 56.048 0.031 0.000 1.291 244 H CB -1.045 28.736 29.762 0.033 0.000 1.369 244 H HN 0.270 nan 8.280 nan 0.000 0.492 245 P HA -0.131 nan 4.420 nan 0.000 0.218 245 P C 1.354 178.657 177.300 0.005 0.000 1.148 245 P CA 1.577 64.722 63.100 0.074 0.000 0.822 245 P CB -0.138 31.621 31.700 0.097 0.000 0.784 246 K N -0.532 119.877 120.400 0.014 0.000 2.155 246 K HA -0.002 4.322 4.320 0.008 0.000 0.203 246 K C 2.285 178.876 176.600 -0.015 0.000 1.052 246 K CA 0.872 57.165 56.287 0.009 0.000 0.948 246 K CB -0.429 32.089 32.500 0.030 0.000 0.728 246 K HN 0.205 nan 8.250 nan 0.000 0.448 247 L N 0.879 122.072 121.223 -0.049 0.000 2.072 247 L HA -0.130 4.215 4.340 0.008 0.000 0.205 247 L C 2.311 179.123 176.870 -0.096 0.000 1.079 247 L CA 0.751 55.551 54.840 -0.067 0.000 0.752 247 L CB -0.361 41.633 42.059 -0.108 0.000 0.906 247 L HN 0.171 nan 8.230 nan 0.000 0.436 248 L N -0.418 120.706 121.223 -0.166 0.000 2.043 248 L HA -0.234 4.111 4.340 0.008 0.000 0.212 248 L C 2.734 179.581 176.870 -0.040 0.000 1.075 248 L CA 1.397 56.166 54.840 -0.118 0.000 0.752 248 L CB -0.564 41.425 42.059 -0.116 0.000 0.891 248 L HN 0.373 nan 8.230 nan 0.000 0.432 249 E N -0.199 119.987 120.200 -0.023 0.000 2.072 249 E HA -0.188 4.167 4.350 0.008 0.000 0.190 249 E C 2.071 178.678 176.600 0.012 0.000 0.982 249 E CA 0.730 57.129 56.400 -0.000 0.000 0.803 249 E CB -0.279 29.423 29.700 0.004 0.000 0.755 249 E HN 0.269 nan 8.360 nan 0.000 0.453 250 L N 2.095 123.326 121.223 0.013 0.000 1.944 250 L HA -0.205 4.140 4.340 0.008 0.000 0.218 250 L C 2.447 179.372 176.870 0.093 0.000 1.075 250 L CA 1.912 56.778 54.840 0.043 0.000 0.767 250 L CB -0.832 41.240 42.059 0.021 0.000 0.890 250 L HN 0.192 nan 8.230 nan 0.000 0.434 251 I N -2.604 118.024 120.570 0.096 0.000 2.800 251 I HA -0.186 3.988 4.170 0.008 0.000 0.266 251 I C 1.420 177.594 176.117 0.096 0.000 1.249 251 I CA 0.399 61.788 61.300 0.148 0.000 1.458 251 I CB -0.880 37.172 38.000 0.088 0.000 1.093 251 I HN 0.173 nan 8.210 nan 0.000 0.466 252 K N 0.000 120.432 120.400 0.053 0.000 2.780 252 K HA 0.000 4.325 4.320 0.008 0.000 0.191 252 K CA 0.000 56.307 56.287 0.033 0.000 0.838 252 K CB 0.000 32.512 32.500 0.019 0.000 1.064 252 K HN 0.000 nan 8.250 nan 0.000 0.543