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 3i0r_1_B DATA FIRST_RESID 5 DATA SEQUENCE IETVPVKLKP GMDGPKVKQW PLTEEKIKAL VEICTEMEKE GKISKIGPEN DATA SEQUENCE PYNTPVFAIK KKDSTKWRKL VDFRELNKRT QDFWEVQLGI PHPAGLKKKK DATA SEQUENCE SVTVLDVGDA YFSVPLDEDF RKYTAFTIPS INNETPGIRY QYNVLPQGWK DATA SEQUENCE GSPAIFQSSM TKILEPFRKQ NPDIVIYQYM DDLYVGSDLE IGQHRTKIEE DATA SEQUENCE LRQHLLRWGL TXXXXXXXXX XXXXXXGYEL HPDKWTVQPI VLPEKDSWTV DATA SEQUENCE NDIQKLVGKL NWASQIYPGI KVRQLCKLLR GTKALTEVIP LTEEAELELA DATA SEQUENCE ENREILKEPV HGVYYDPSKD LIAEIQKQGQ GQWTYQIYQE PFKNLKTGKY DATA SEQUENCE ARXXXXHTND VKQLTEAVQK ITTESIVIWG KTPKFKLPIQ KETWETWWTE DATA SEQUENCE YWQATWIPEW EFVNTPPLVK LWYQ 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.153 176.117 0.061 0.000 1.063 5 I CA 0.000 61.339 61.300 0.065 0.000 1.566 5 I CB 0.000 38.051 38.000 0.085 0.000 1.214 6 E N 3.962 124.193 120.200 0.052 0.000 2.442 6 E HA 0.169 4.518 4.350 -0.001 0.000 0.262 6 E C -0.281 176.353 176.600 0.057 0.000 1.004 6 E CA -0.031 56.398 56.400 0.049 0.000 0.928 6 E CB 0.985 30.710 29.700 0.042 0.000 0.937 6 E HN 0.534 nan 8.360 nan 0.000 0.446 7 T N -0.067 114.521 114.554 0.057 0.000 2.837 7 T HA 0.342 4.692 4.350 -0.001 0.000 0.285 7 T C 0.293 175.031 174.700 0.062 0.000 0.984 7 T CA -0.645 61.493 62.100 0.064 0.000 1.049 7 T CB 1.377 70.283 68.868 0.064 0.000 0.947 7 T HN 0.543 nan 8.240 nan 0.000 0.472 8 V N 4.325 124.283 119.914 0.072 0.000 2.529 8 V HA 0.422 4.541 4.120 -0.001 0.000 0.292 8 V C -2.452 173.677 176.094 0.058 0.000 1.028 8 V CA -1.565 60.784 62.300 0.081 0.000 1.074 8 V CB -0.103 31.790 31.823 0.117 0.000 0.958 8 V HN 0.884 nan 8.190 nan 0.000 0.481 9 P HA 0.367 nan 4.420 nan 0.000 0.281 9 P C -0.959 176.334 177.300 -0.013 0.000 1.252 9 P CA -0.117 63.005 63.100 0.037 0.000 0.778 9 P CB 1.214 32.948 31.700 0.057 0.000 0.895 10 V N 3.964 123.822 119.914 -0.093 0.000 2.417 10 V HA 0.422 4.541 4.120 -0.001 0.000 0.291 10 V C 0.539 176.619 176.094 -0.025 0.000 1.024 10 V CA -0.734 61.376 62.300 -0.317 0.000 0.861 10 V CB 1.363 32.717 31.823 -0.783 0.000 0.985 10 V HN 0.555 nan 8.190 nan 0.000 0.436 11 K N 3.982 124.376 120.400 -0.009 0.000 2.118 11 K HA 0.731 5.051 4.320 -0.001 0.000 0.254 11 K C -1.038 175.666 176.600 0.173 0.000 0.961 11 K CA -0.769 55.594 56.287 0.126 0.000 0.876 11 K CB 1.793 34.359 32.500 0.110 0.000 1.077 11 K HN 0.341 nan 8.250 nan 0.000 0.440 12 L N 1.856 123.167 121.223 0.147 0.000 2.479 12 L HA 0.271 4.611 4.340 -0.001 0.000 0.249 12 L C 0.128 177.034 176.870 0.061 0.000 1.178 12 L CA -0.063 54.813 54.840 0.061 0.000 0.811 12 L CB 0.487 42.461 42.059 -0.141 0.000 1.187 12 L HN 0.652 nan 8.230 nan 0.000 0.480 13 K N 2.418 122.844 120.400 0.043 0.000 2.322 13 K HA 0.199 4.518 4.320 -0.001 0.000 0.283 13 K C -2.203 174.410 176.600 0.021 0.000 1.042 13 K CA -1.493 54.816 56.287 0.036 0.000 0.958 13 K CB 0.120 32.639 32.500 0.031 0.000 0.984 13 K HN 0.358 nan 8.250 nan 0.000 0.473 14 P HA -0.171 nan 4.420 nan 0.000 0.261 14 P C 0.704 178.016 177.300 0.019 0.000 1.165 14 P CA 0.991 64.104 63.100 0.023 0.000 0.759 14 P CB 0.389 32.101 31.700 0.020 0.000 0.772 15 G N 1.881 110.694 108.800 0.021 0.000 2.220 15 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.269 15 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.269 15 G C 0.191 175.104 174.900 0.022 0.000 0.977 15 G CA 0.748 45.861 45.100 0.022 0.000 0.634 15 G HN 0.770 nan 8.290 nan 0.000 0.539 16 M N -0.315 119.295 119.600 0.016 0.000 2.716 16 M HA 0.807 5.287 4.480 -0.001 0.000 0.307 16 M C -0.872 175.425 176.300 -0.006 0.000 1.223 16 M CA -0.643 54.666 55.300 0.015 0.000 0.871 16 M CB 2.392 35.002 32.600 0.016 0.000 1.739 16 M HN 0.158 nan 8.290 nan 0.000 0.475 17 D N 0.698 121.103 120.400 0.010 0.000 2.636 17 D HA 0.548 5.188 4.640 -0.001 0.000 0.275 17 D C -0.087 176.196 176.300 -0.028 0.000 1.130 17 D CA -0.283 53.705 54.000 -0.020 0.000 1.031 17 D CB 1.112 41.986 40.800 0.123 0.000 1.451 17 D HN 0.899 nan 8.370 nan 0.000 0.505 18 G N -0.183 108.525 108.800 -0.154 0.000 2.825 18 G HA2 0.288 4.248 3.960 -0.001 0.000 0.241 18 G HA3 0.288 4.248 3.960 -0.001 0.000 0.241 18 G C -2.147 172.873 174.900 0.200 0.000 1.239 18 G CA -0.543 44.395 45.100 -0.270 0.000 0.859 18 G HN 0.526 nan 8.290 nan 0.000 0.598 19 P HA 0.257 nan 4.420 nan 0.000 0.278 19 P C -0.927 176.535 177.300 0.269 0.000 1.238 19 P CA -0.184 63.037 63.100 0.201 0.000 0.794 19 P CB 1.064 32.863 31.700 0.165 0.000 0.955 20 K N 1.903 122.398 120.400 0.158 0.000 2.679 20 K HA 0.380 4.700 4.320 -0.001 0.000 0.188 20 K C -0.756 175.878 176.600 0.057 0.000 1.055 20 K CA -0.724 55.618 56.287 0.092 0.000 1.006 20 K CB 0.983 33.496 32.500 0.021 0.000 1.317 20 K HN 0.165 nan 8.250 nan 0.000 0.584 21 V N 2.293 122.246 119.914 0.065 0.000 2.439 21 V HA 0.170 4.290 4.120 -0.001 0.000 0.282 21 V C 0.466 176.551 176.094 -0.016 0.000 1.039 21 V CA -0.778 61.547 62.300 0.042 0.000 0.913 21 V CB 1.503 33.375 31.823 0.082 0.000 0.983 21 V HN 0.562 nan 8.190 nan 0.000 0.460 22 K N 3.519 123.872 120.400 -0.079 0.000 2.414 22 K HA 0.128 4.447 4.320 -0.001 0.000 0.272 22 K C -0.018 176.442 176.600 -0.234 0.000 0.993 22 K CA -0.242 55.943 56.287 -0.170 0.000 0.964 22 K CB 0.665 33.013 32.500 -0.254 0.000 0.925 22 K HN 0.702 nan 8.250 nan 0.000 0.487 23 Q N 2.952 122.631 119.800 -0.201 0.000 2.260 23 Q HA 0.186 4.525 4.340 -0.001 0.000 0.242 23 Q C -1.644 174.204 176.000 -0.253 0.000 0.932 23 Q CA -0.082 55.620 55.803 -0.168 0.000 0.891 23 Q CB 0.643 29.333 28.738 -0.081 0.000 1.222 23 Q HN 0.530 nan 8.270 nan 0.000 0.453 24 W N 4.245 125.560 121.300 0.026 0.000 2.315 24 W HA 0.379 5.038 4.660 -0.002 0.000 0.316 24 W C -1.735 174.815 176.519 0.051 0.000 1.211 24 W CA -1.935 55.477 57.345 0.113 0.000 1.201 24 W CB 0.779 30.441 29.460 0.335 0.000 1.184 24 W HN 0.622 nan 8.180 nan 0.000 0.544 25 P HA -0.081 nan 4.420 nan 0.000 0.263 25 P C -0.775 176.619 177.300 0.157 0.000 1.168 25 P CA 0.349 63.542 63.100 0.156 0.000 0.759 25 P CB 0.340 32.119 31.700 0.132 0.000 0.782 26 L N 2.478 123.738 121.223 0.062 0.000 2.354 26 L HA 0.515 4.855 4.340 -0.001 0.000 0.264 26 L C 0.516 177.356 176.870 -0.049 0.000 1.008 26 L CA -0.364 54.484 54.840 0.013 0.000 0.819 26 L CB 1.832 43.890 42.059 -0.001 0.000 1.339 26 L HN 0.368 nan 8.230 nan 0.000 0.420 27 T N -2.383 112.114 114.554 -0.095 0.000 2.913 27 T HA 0.264 4.613 4.350 -0.001 0.000 0.287 27 T C 0.958 175.592 174.700 -0.109 0.000 1.008 27 T CA -0.334 61.706 62.100 -0.100 0.000 1.067 27 T CB 0.944 69.744 68.868 -0.113 0.000 0.996 27 T HN 0.695 nan 8.240 nan 0.000 0.513 28 E N 1.185 121.335 120.200 -0.084 0.000 2.055 28 E HA -0.356 3.994 4.350 -0.001 0.000 0.209 28 E C 1.923 178.446 176.600 -0.128 0.000 1.036 28 E CA 2.452 58.801 56.400 -0.084 0.000 0.849 28 E CB -0.229 29.439 29.700 -0.053 0.000 0.767 28 E HN 0.956 nan 8.360 nan 0.000 0.461 29 E N 0.357 120.486 120.200 -0.119 0.000 2.114 29 E HA -0.269 4.080 4.350 -0.001 0.000 0.199 29 E C 2.009 178.334 176.600 -0.458 0.000 1.008 29 E CA 1.767 58.065 56.400 -0.171 0.000 0.810 29 E CB -0.201 29.493 29.700 -0.010 0.000 0.739 29 E HN 0.092 nan 8.360 nan 0.000 0.456 30 K N 0.621 120.740 120.400 -0.468 0.000 2.103 30 K HA 0.050 4.370 4.320 -0.001 0.000 0.204 30 K C 2.022 178.379 176.600 -0.405 0.000 1.052 30 K CA 1.083 57.002 56.287 -0.614 0.000 0.945 30 K CB -0.123 32.139 32.500 -0.398 0.000 0.722 30 K HN 0.215 nan 8.250 nan 0.000 0.443 31 I N 0.950 121.371 120.570 -0.249 0.000 2.202 31 I HA -0.311 3.858 4.170 -0.001 0.000 0.242 31 I C 1.961 177.982 176.117 -0.161 0.000 1.091 31 I CA 1.281 62.486 61.300 -0.159 0.000 1.368 31 I CB -0.245 37.696 38.000 -0.098 0.000 1.058 31 I HN 0.126 nan 8.210 nan 0.000 0.410 32 K N 1.117 121.411 120.400 -0.176 0.000 2.020 32 K HA -0.219 4.100 4.320 -0.001 0.000 0.212 32 K C 2.298 178.785 176.600 -0.187 0.000 1.050 32 K CA 1.784 57.986 56.287 -0.142 0.000 0.929 32 K CB -0.443 31.987 32.500 -0.116 0.000 0.714 32 K HN 0.326 nan 8.250 nan 0.000 0.443 33 A N 1.597 124.196 122.820 -0.368 0.000 1.948 33 A HA -0.173 4.147 4.320 -0.001 0.000 0.220 33 A C 2.162 179.626 177.584 -0.200 0.000 1.177 33 A CA 1.470 53.269 52.037 -0.397 0.000 0.636 33 A CB -0.663 17.743 19.000 -0.990 0.000 0.815 33 A HN 0.198 nan 8.150 nan 0.000 0.449 34 L N -0.770 120.337 121.223 -0.193 0.000 2.179 34 L HA -0.098 4.242 4.340 -0.001 0.000 0.208 34 L C 2.440 179.283 176.870 -0.044 0.000 1.096 34 L CA 0.642 55.422 54.840 -0.100 0.000 0.779 34 L CB -0.405 41.602 42.059 -0.087 0.000 0.922 34 L HN 0.247 nan 8.230 nan 0.000 0.443 35 V N -0.071 119.819 119.914 -0.041 0.000 2.407 35 V HA -0.256 3.864 4.120 -0.001 0.000 0.248 35 V C 2.296 178.386 176.094 -0.006 0.000 1.055 35 V CA 1.649 63.949 62.300 -0.000 0.000 1.049 35 V CB -0.409 31.414 31.823 -0.001 0.000 0.662 35 V HN 0.443 nan 8.190 nan 0.000 0.455 36 E N 0.124 120.313 120.200 -0.020 0.000 2.007 36 E HA -0.192 4.158 4.350 -0.001 0.000 0.194 36 E C 2.191 178.787 176.600 -0.006 0.000 0.999 36 E CA 1.653 58.052 56.400 -0.003 0.000 0.811 36 E CB -0.272 29.435 29.700 0.011 0.000 0.762 36 E HN 0.509 nan 8.360 nan 0.000 0.450 37 I N 0.721 121.286 120.570 -0.008 0.000 2.185 37 I HA -0.385 3.785 4.170 -0.001 0.000 0.246 37 I C 2.408 178.494 176.117 -0.052 0.000 1.088 37 I CA 0.922 62.218 61.300 -0.006 0.000 1.347 37 I CB -0.255 37.746 38.000 0.002 0.000 1.041 37 I HN 0.286 nan 8.210 nan 0.000 0.415 38 C N -0.281 118.963 119.300 -0.093 0.000 2.464 38 C HA -0.069 4.390 4.460 -0.001 0.000 0.278 38 C C 2.954 177.833 174.990 -0.185 0.000 1.375 38 C CA 0.994 59.871 59.018 -0.235 0.000 1.761 38 C CB -0.957 26.590 27.740 -0.322 0.000 1.944 38 C HN 0.508 nan 8.230 nan 0.000 0.509 39 T N 0.647 115.171 114.554 -0.050 0.000 2.643 39 T HA -0.204 4.146 4.350 -0.001 0.000 0.264 39 T C 1.718 176.405 174.700 -0.022 0.000 1.045 39 T CA 1.939 64.037 62.100 -0.004 0.000 1.155 39 T CB -0.297 68.579 68.868 0.014 0.000 0.863 39 T HN 0.547 nan 8.240 nan 0.000 0.420 40 E N 0.596 120.785 120.200 -0.019 0.000 2.160 40 E HA -0.070 4.279 4.350 -0.001 0.000 0.195 40 E C 2.008 178.592 176.600 -0.026 0.000 0.991 40 E CA 1.238 57.633 56.400 -0.009 0.000 0.810 40 E CB -0.212 29.495 29.700 0.010 0.000 0.742 40 E HN 0.515 nan 8.360 nan 0.000 0.466 41 M N -0.675 118.882 119.600 -0.072 0.000 2.388 41 M HA -0.011 4.468 4.480 -0.001 0.000 0.265 41 M C 2.214 178.439 176.300 -0.125 0.000 1.088 41 M CA 1.016 56.248 55.300 -0.112 0.000 1.134 41 M CB -0.049 32.434 32.600 -0.195 0.000 1.384 41 M HN 0.115 nan 8.290 nan 0.000 0.447 42 E N 1.355 121.490 120.200 -0.108 0.000 2.028 42 E HA -0.171 4.179 4.350 -0.001 0.000 0.191 42 E C 1.807 178.393 176.600 -0.023 0.000 0.988 42 E CA 1.247 57.618 56.400 -0.048 0.000 0.799 42 E CB 0.182 29.901 29.700 0.031 0.000 0.755 42 E HN 0.317 nan 8.360 nan 0.000 0.447 43 K N 0.484 120.876 120.400 -0.013 0.000 2.015 43 K HA -0.249 4.071 4.320 -0.001 0.000 0.220 43 K C 1.975 178.571 176.600 -0.008 0.000 1.055 43 K CA 2.145 58.429 56.287 -0.005 0.000 0.951 43 K CB -0.284 32.217 32.500 0.001 0.000 0.725 43 K HN 0.203 nan 8.250 nan 0.000 0.449 44 E N -0.415 119.777 120.200 -0.013 0.000 2.533 44 E HA -0.042 4.307 4.350 -0.001 0.000 0.201 44 E C 0.731 177.318 176.600 -0.022 0.000 1.097 44 E CA 0.347 56.743 56.400 -0.007 0.000 0.887 44 E CB -0.118 29.586 29.700 0.007 0.000 0.855 44 E HN 0.564 nan 8.360 nan 0.000 0.540 45 G N 1.332 110.113 108.800 -0.032 0.000 2.187 45 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.261 45 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.261 45 G C 1.019 175.878 174.900 -0.068 0.000 1.000 45 G CA 0.715 45.794 45.100 -0.035 0.000 0.718 45 G HN 0.161 nan 8.290 nan 0.000 0.519 46 K N -0.361 119.960 120.400 -0.132 0.000 2.167 46 K HA 0.232 4.551 4.320 -0.001 0.000 0.203 46 K C 1.620 178.064 176.600 -0.259 0.000 1.052 46 K CA 1.503 57.651 56.287 -0.231 0.000 0.956 46 K CB 0.119 32.383 32.500 -0.392 0.000 0.735 46 K HN 0.902 nan 8.250 nan 0.000 0.451 47 I N -2.815 117.605 120.570 -0.250 0.000 3.095 47 I HA 0.419 4.588 4.170 -0.001 0.000 0.310 47 I C -1.247 174.839 176.117 -0.051 0.000 1.196 47 I CA -0.892 60.267 61.300 -0.234 0.000 0.985 47 I CB 2.629 40.377 38.000 -0.420 0.000 1.250 47 I HN -0.282 nan 8.210 nan 0.000 0.446 48 S N 2.123 117.844 115.700 0.034 0.000 2.548 48 S HA 0.442 4.911 4.470 -0.001 0.000 0.276 48 S C -0.806 173.807 174.600 0.021 0.000 1.129 48 S CA -1.087 57.149 58.200 0.060 0.000 0.931 48 S CB 1.844 65.042 63.200 -0.004 0.000 1.068 48 S HN 0.548 nan 8.310 nan 0.000 0.480 49 K N 1.849 122.198 120.400 -0.084 0.000 2.518 49 K HA 0.228 4.547 4.320 -0.001 0.000 0.276 49 K C 0.061 176.525 176.600 -0.226 0.000 0.974 49 K CA 0.341 56.421 56.287 -0.345 0.000 0.986 49 K CB 0.017 32.325 32.500 -0.320 0.000 0.901 49 K HN 0.700 nan 8.250 nan 0.000 0.497 50 I N -2.833 117.582 120.570 -0.258 0.000 3.239 50 I HA 0.654 4.824 4.170 -0.001 0.000 0.314 50 I C 0.022 176.041 176.117 -0.164 0.000 1.126 50 I CA -1.135 60.062 61.300 -0.173 0.000 0.973 50 I CB 2.211 40.119 38.000 -0.153 0.000 1.252 50 I HN 0.503 nan 8.210 nan 0.000 0.463 51 G N 0.448 109.174 108.800 -0.123 0.000 2.537 51 G HA2 0.611 4.570 3.960 -0.001 0.000 0.323 51 G HA3 0.611 4.570 3.960 -0.001 0.000 0.323 51 G C -2.114 172.725 174.900 -0.101 0.000 1.207 51 G CA -1.585 43.449 45.100 -0.110 0.000 0.976 51 G HN 0.544 nan 8.290 nan 0.000 0.487 52 P HA -0.113 nan 4.420 nan 0.000 0.226 52 P C 1.153 178.400 177.300 -0.089 0.000 1.146 52 P CA 0.869 63.915 63.100 -0.091 0.000 0.773 52 P CB 0.240 31.892 31.700 -0.080 0.000 0.772 53 E N -0.604 119.546 120.200 -0.082 0.000 2.516 53 E HA -0.088 4.261 4.350 -0.001 0.000 0.199 53 E C 0.091 176.640 176.600 -0.084 0.000 1.069 53 E CA 0.221 56.574 56.400 -0.078 0.000 0.876 53 E CB -0.714 28.948 29.700 -0.064 0.000 0.843 53 E HN 0.127 nan 8.360 nan 0.000 0.530 54 N N 2.033 120.680 118.700 -0.089 0.000 2.501 54 N HA 0.143 4.882 4.740 -0.001 0.000 0.245 54 N C -1.894 173.530 175.510 -0.142 0.000 0.974 54 N CA -1.805 51.199 53.050 -0.076 0.000 0.941 54 N CB 1.745 40.213 38.487 -0.032 0.000 1.122 54 N HN -0.064 nan 8.380 nan 0.000 0.507 55 P HA 0.062 nan 4.420 nan 0.000 0.245 55 P C -0.243 176.852 177.300 -0.342 0.000 1.203 55 P CA 0.265 63.156 63.100 -0.347 0.000 0.792 55 P CB 0.200 31.630 31.700 -0.450 0.000 0.997 56 Y N 1.218 121.508 120.300 -0.015 0.000 2.379 56 Y HA 0.366 4.915 4.550 -0.001 0.000 0.337 56 Y C 1.073 176.984 175.900 0.018 0.000 1.238 56 Y CA 0.302 58.414 58.100 0.020 0.000 1.405 56 Y CB 0.115 38.608 38.460 0.054 0.000 1.310 56 Y HN -0.065 nan 8.280 nan 0.000 0.569 57 N N -0.745 118.081 118.700 0.209 0.000 2.555 57 N HA 0.461 5.201 4.740 -0.001 0.000 0.265 57 N C -1.901 173.682 175.510 0.123 0.000 1.135 57 N CA -0.462 52.668 53.050 0.132 0.000 0.925 57 N CB 1.635 40.154 38.487 0.053 0.000 1.662 57 N HN 0.542 nan 8.380 nan 0.000 0.489 58 T N 2.544 117.162 114.554 0.107 0.000 2.916 58 T HA 0.578 4.928 4.350 -0.001 0.000 0.298 58 T C -2.830 171.853 174.700 -0.028 0.000 1.031 58 T CA -0.878 61.242 62.100 0.032 0.000 0.993 58 T CB 2.122 70.979 68.868 -0.019 0.000 1.045 58 T HN 0.293 nan 8.240 nan 0.000 0.454 59 P HA 0.579 nan 4.420 nan 0.000 0.276 59 P C -1.196 175.838 177.300 -0.443 0.000 1.252 59 P CA -0.612 62.368 63.100 -0.200 0.000 0.802 59 P CB 0.829 32.506 31.700 -0.039 0.000 1.035 60 V N 2.180 121.683 119.914 -0.684 0.000 2.851 60 V HA 0.618 4.737 4.120 -0.001 0.000 0.307 60 V C -1.481 174.140 176.094 -0.788 0.000 1.129 60 V CA -0.372 61.549 62.300 -0.631 0.000 0.932 60 V CB 1.064 32.655 31.823 -0.387 0.000 1.024 60 V HN 0.341 nan 8.190 nan 0.000 0.426 61 F N 3.081 122.989 119.950 -0.070 0.000 2.650 61 F HA 0.921 5.447 4.527 -0.001 0.000 0.320 61 F C 0.291 176.023 175.800 -0.114 0.000 1.091 61 F CA -0.589 57.346 58.000 -0.109 0.000 0.962 61 F CB 1.970 40.868 39.000 -0.171 0.000 1.363 61 F HN 0.609 nan 8.300 nan 0.000 0.482 62 A N 1.506 124.369 122.820 0.071 0.000 2.342 62 A HA 0.909 5.228 4.320 -0.001 0.000 0.323 62 A C -0.673 177.000 177.584 0.148 0.000 1.125 62 A CA -0.588 51.484 52.037 0.059 0.000 0.785 62 A CB 0.897 19.829 19.000 -0.113 0.000 1.221 62 A HN 0.771 nan 8.150 nan 0.000 0.463 63 I N -1.610 119.087 120.570 0.212 0.000 3.522 63 I HA 0.774 4.944 4.170 -0.001 0.000 0.292 63 I C 0.233 176.461 176.117 0.186 0.000 1.147 63 I CA -0.960 60.445 61.300 0.174 0.000 1.032 63 I CB 1.858 39.920 38.000 0.103 0.000 1.337 63 I HN 0.562 nan 8.210 nan 0.000 0.496 64 K N 0.152 120.556 120.400 0.005 0.000 2.493 64 K HA 0.356 4.676 4.320 -0.001 0.000 0.201 64 K C -0.644 175.887 176.600 -0.115 0.000 1.355 64 K CA 0.083 56.294 56.287 -0.126 0.000 0.953 64 K CB 0.540 32.864 32.500 -0.293 0.000 1.316 64 K HN 0.629 nan 8.250 nan 0.000 0.522 65 K N 1.331 121.666 120.400 -0.107 0.000 6.556 65 K HA -0.145 4.174 4.320 -0.001 0.000 0.677 65 K C -1.407 175.115 176.600 -0.131 0.000 2.523 65 K CA 0.214 56.418 56.287 -0.138 0.000 1.914 65 K CB -0.109 32.310 32.500 -0.135 0.000 2.518 65 K HN 0.134 nan 8.250 nan 0.000 0.185 66 K N 2.911 123.228 120.400 -0.138 0.000 2.404 66 K HA -0.157 4.163 4.320 -0.001 0.000 0.271 66 K C -0.555 176.002 176.600 -0.071 0.000 1.130 66 K CA 1.546 57.778 56.287 -0.091 0.000 1.181 66 K CB -0.061 32.389 32.500 -0.084 0.000 0.840 66 K HN 0.564 nan 8.250 nan 0.000 0.483 67 D N 1.406 121.772 120.400 -0.056 0.000 2.716 67 D HA -0.152 4.487 4.640 -0.001 0.000 0.239 67 D C -1.236 175.022 176.300 -0.071 0.000 1.125 67 D CA 1.092 55.063 54.000 -0.050 0.000 0.681 67 D CB -0.713 40.071 40.800 -0.026 0.000 1.070 67 D HN 0.275 nan 8.370 nan 0.000 0.432 68 S N -1.642 113.999 115.700 -0.099 0.000 2.547 68 S HA 0.521 4.990 4.470 -0.001 0.000 0.281 68 S C 1.110 175.610 174.600 -0.167 0.000 1.118 68 S CA -0.163 57.968 58.200 -0.115 0.000 0.947 68 S CB 1.761 64.893 63.200 -0.112 0.000 1.053 68 S HN 0.268 nan 8.310 nan 0.000 0.482 69 T N 0.169 114.622 114.554 -0.169 0.000 3.054 69 T HA 0.212 4.561 4.350 -0.001 0.000 0.259 69 T C 0.551 175.055 174.700 -0.327 0.000 1.092 69 T CA 0.416 62.372 62.100 -0.239 0.000 1.121 69 T CB -0.134 68.633 68.868 -0.168 0.000 0.912 69 T HN 0.367 nan 8.240 nan 0.000 0.489 70 K N 1.335 121.609 120.400 -0.210 0.000 2.338 70 K HA 0.170 4.489 4.320 -0.001 0.000 0.290 70 K C -0.789 175.743 176.600 -0.113 0.000 1.069 70 K CA -0.716 55.488 56.287 -0.139 0.000 0.941 70 K CB 0.151 32.620 32.500 -0.052 0.000 1.023 70 K HN 0.428 nan 8.250 nan 0.000 0.477 71 W N 3.606 124.888 121.300 -0.030 0.000 2.377 71 W HA -0.126 4.533 4.660 -0.001 0.000 0.341 71 W C 0.854 177.357 176.519 -0.027 0.000 1.240 71 W CA -0.005 57.321 57.345 -0.031 0.000 1.311 71 W CB 0.320 29.764 29.460 -0.026 0.000 1.175 71 W HN 0.545 nan 8.180 nan 0.000 0.571 72 R N 1.899 122.576 120.500 0.295 0.000 2.626 72 R HA 0.465 4.804 4.340 -0.001 0.000 0.274 72 R C -1.427 174.948 176.300 0.125 0.000 1.031 72 R CA -1.245 54.947 56.100 0.154 0.000 0.898 72 R CB 1.068 31.413 30.300 0.075 0.000 1.222 72 R HN 0.282 nan 8.270 nan 0.000 0.455 73 K N 2.415 122.867 120.400 0.087 0.000 2.298 73 K HA 0.429 4.748 4.320 -0.001 0.000 0.280 73 K C -1.183 175.453 176.600 0.060 0.000 1.032 73 K CA -0.467 55.848 56.287 0.047 0.000 0.958 73 K CB 0.826 33.341 32.500 0.025 0.000 0.978 73 K HN 0.586 nan 8.250 nan 0.000 0.472 74 L N 5.601 126.852 121.223 0.047 0.000 2.446 74 L HA 0.404 4.743 4.340 -0.001 0.000 0.268 74 L C -1.679 175.204 176.870 0.023 0.000 0.975 74 L CA -0.629 54.266 54.840 0.091 0.000 0.848 74 L CB 1.660 43.821 42.059 0.171 0.000 1.225 74 L HN 0.515 nan 8.230 nan 0.000 0.410 75 V N 3.306 123.188 119.914 -0.053 0.000 2.567 75 V HA 0.358 4.477 4.120 -0.001 0.000 0.289 75 V C -0.264 175.688 176.094 -0.237 0.000 1.049 75 V CA -0.516 61.604 62.300 -0.301 0.000 0.969 75 V CB 1.617 33.117 31.823 -0.537 0.000 0.995 75 V HN 0.765 nan 8.190 nan 0.000 0.471 76 D N 2.854 123.097 120.400 -0.263 0.000 2.500 76 D HA 0.266 4.905 4.640 -0.001 0.000 0.219 76 D C 0.045 176.253 176.300 -0.153 0.000 1.137 76 D CA -0.383 53.590 54.000 -0.046 0.000 0.946 76 D CB 0.127 41.056 40.800 0.215 0.000 1.022 76 D HN 0.341 nan 8.370 nan 0.000 0.518 77 F N 1.937 121.963 119.950 0.127 0.000 2.697 77 F HA 0.247 4.774 4.527 -0.001 0.000 0.297 77 F C 2.029 177.902 175.800 0.121 0.000 1.203 77 F CA -0.168 57.909 58.000 0.129 0.000 1.421 77 F CB -0.037 39.064 39.000 0.168 0.000 1.033 77 F HN 0.233 nan 8.300 nan 0.000 0.512 78 R N -0.169 120.453 120.500 0.204 0.000 2.081 78 R HA -0.162 4.177 4.340 -0.001 0.000 0.235 78 R C 2.048 178.452 176.300 0.173 0.000 1.131 78 R CA 1.249 57.437 56.100 0.146 0.000 0.960 78 R CB -0.146 30.174 30.300 0.032 0.000 0.856 78 R HN 0.142 nan 8.270 nan 0.000 0.436 79 E N 1.297 121.602 120.200 0.174 0.000 2.015 79 E HA -0.129 4.221 4.350 -0.001 0.000 0.191 79 E C 1.875 178.599 176.600 0.207 0.000 0.991 79 E CA 0.975 57.475 56.400 0.167 0.000 0.802 79 E CB -0.410 29.378 29.700 0.146 0.000 0.759 79 E HN 0.191 nan 8.360 nan 0.000 0.447 80 L N 0.813 122.193 121.223 0.262 0.000 2.043 80 L HA -0.277 4.062 4.340 -0.001 0.000 0.212 80 L C 1.762 178.850 176.870 0.363 0.000 1.075 80 L CA 1.561 56.567 54.840 0.277 0.000 0.752 80 L CB -0.310 41.959 42.059 0.350 0.000 0.891 80 L HN 0.186 nan 8.230 nan 0.000 0.432 81 N N 0.170 119.102 118.700 0.387 0.000 2.166 81 N HA -0.177 4.562 4.740 -0.001 0.000 0.186 81 N C 1.630 177.494 175.510 0.591 0.000 1.019 81 N CA 1.156 54.468 53.050 0.437 0.000 0.856 81 N CB -0.145 38.438 38.487 0.159 0.000 0.993 81 N HN 0.391 nan 8.380 nan 0.000 0.426 82 K N 0.652 121.278 120.400 0.376 0.000 2.211 82 K HA 0.012 4.331 4.320 -0.001 0.000 0.203 82 K C 1.051 177.785 176.600 0.222 0.000 1.050 82 K CA 0.682 57.141 56.287 0.287 0.000 0.945 82 K CB -0.005 32.605 32.500 0.183 0.000 0.732 82 K HN 0.216 nan 8.250 nan 0.000 0.451 83 R N 0.854 121.485 120.500 0.218 0.000 2.449 83 R HA 0.039 4.378 4.340 -0.001 0.000 0.262 83 R C 0.674 177.075 176.300 0.168 0.000 1.006 83 R CA 0.557 56.738 56.100 0.134 0.000 1.104 83 R CB 0.201 30.535 30.300 0.057 0.000 1.206 83 R HN 0.249 nan 8.270 nan 0.000 0.538 84 T N -4.754 109.972 114.554 0.286 0.000 3.151 84 T HA -0.115 4.234 4.350 -0.001 0.000 0.257 84 T C 1.529 176.368 174.700 0.233 0.000 0.872 84 T CA -0.184 62.132 62.100 0.359 0.000 0.873 84 T CB -0.048 69.203 68.868 0.637 0.000 1.272 84 T HN 0.125 nan 8.240 nan 0.000 0.543 85 Q N 2.254 122.118 119.800 0.108 0.000 2.336 85 Q HA -0.380 3.960 4.340 -0.001 0.000 0.218 85 Q C 1.546 177.161 176.000 -0.643 0.000 1.011 85 Q CA 2.791 58.160 55.803 -0.723 0.000 0.949 85 Q CB -0.783 27.722 28.738 -0.387 0.000 0.965 85 Q HN 0.596 nan 8.270 nan 0.000 0.419 86 D N -1.210 119.053 120.400 -0.229 0.000 2.117 86 D HA -0.186 4.453 4.640 -0.001 0.000 0.197 86 D C 1.417 177.645 176.300 -0.120 0.000 0.987 86 D CA 1.525 55.430 54.000 -0.159 0.000 0.829 86 D CB -0.284 40.492 40.800 -0.040 0.000 0.961 86 D HN 0.476 nan 8.370 nan 0.000 0.460 87 F N 0.823 120.686 119.950 -0.144 0.000 2.060 87 F HA -0.103 4.424 4.527 -0.001 0.000 0.295 87 F C 2.066 177.815 175.800 -0.086 0.000 1.120 87 F CA 1.897 59.853 58.000 -0.074 0.000 1.205 87 F CB -0.652 38.359 39.000 0.017 0.000 0.986 87 F HN 0.219 nan 8.300 nan 0.000 0.470 88 W N 0.826 122.081 121.300 -0.074 0.000 2.525 88 W HA -0.044 4.616 4.660 -0.001 0.000 0.259 88 W C 1.549 177.931 176.519 -0.230 0.000 1.253 88 W CA 1.140 58.322 57.345 -0.272 0.000 1.262 88 W CB -0.885 28.456 29.460 -0.199 0.000 1.122 88 W HN 0.298 nan 8.180 nan 0.000 0.607 89 E N 1.202 121.121 120.200 -0.469 0.000 2.307 89 E HA -0.105 4.244 4.350 -0.001 0.000 0.192 89 E C 2.275 178.723 176.600 -0.254 0.000 0.967 89 E CA 0.987 57.137 56.400 -0.416 0.000 1.042 89 E CB -0.074 29.110 29.700 -0.860 0.000 1.126 89 E HN 0.014 nan 8.360 nan 0.000 0.484 90 V N -0.002 119.748 119.914 -0.274 0.000 3.380 90 V HA 0.020 4.140 4.120 -0.001 0.000 0.268 90 V C 1.839 177.842 176.094 -0.151 0.000 1.168 90 V CA 1.056 63.252 62.300 -0.174 0.000 1.156 90 V CB 0.300 32.031 31.823 -0.154 0.000 0.785 90 V HN 0.187 nan 8.190 nan 0.000 0.487 91 Q N -0.191 119.488 119.800 -0.201 0.000 2.477 91 Q HA 0.379 4.719 4.340 -0.001 0.000 0.252 91 Q C 0.974 176.827 176.000 -0.244 0.000 0.869 91 Q CA 0.574 56.259 55.803 -0.197 0.000 0.969 91 Q CB 1.099 29.711 28.738 -0.209 0.000 1.144 91 Q HN 0.663 nan 8.270 nan 0.000 0.577 92 L N 0.865 121.897 121.223 -0.318 0.000 3.165 92 L HA 0.409 4.748 4.340 -0.001 0.000 0.327 92 L C 0.119 176.883 176.870 -0.177 0.000 1.294 92 L CA -0.518 54.146 54.840 -0.294 0.000 0.838 92 L CB 1.384 43.135 42.059 -0.513 0.000 1.274 92 L HN 0.002 nan 8.230 nan 0.000 0.590 93 G N 0.790 109.526 108.800 -0.108 0.000 2.380 93 G HA2 0.485 4.445 3.960 -0.001 0.000 0.262 93 G HA3 0.485 4.445 3.960 -0.001 0.000 0.262 93 G C -0.155 174.766 174.900 0.034 0.000 1.243 93 G CA -0.288 44.802 45.100 -0.018 0.000 0.865 93 G HN 0.170 nan 8.290 nan 0.000 0.513 94 I N 3.563 124.193 120.570 0.099 0.000 2.452 94 I HA 0.112 4.281 4.170 -0.001 0.000 0.287 94 I C -1.476 174.755 176.117 0.190 0.000 1.079 94 I CA -1.355 60.033 61.300 0.147 0.000 1.387 94 I CB 1.158 39.275 38.000 0.195 0.000 1.404 94 I HN 0.320 nan 8.210 nan 0.000 0.522 95 P HA 0.081 nan 4.420 nan 0.000 0.270 95 P C -1.060 176.328 177.300 0.146 0.000 1.223 95 P CA -0.053 63.121 63.100 0.124 0.000 0.785 95 P CB 0.364 32.108 31.700 0.073 0.000 0.923 96 H N 1.376 120.440 119.070 -0.010 0.000 2.646 96 H HA 0.362 4.917 4.556 -0.001 0.000 0.328 96 H C -2.189 173.048 175.328 -0.152 0.000 0.998 96 H CA -1.963 53.989 56.048 -0.161 0.000 1.225 96 H CB 0.631 30.282 29.762 -0.185 0.000 1.457 96 H HN 0.234 nan 8.280 nan 0.000 0.505 97 P HA 0.134 nan 4.420 nan 0.000 0.274 97 P C 0.367 177.341 177.300 -0.544 0.000 1.291 97 P CA -0.191 62.620 63.100 -0.482 0.000 0.815 97 P CB 1.110 32.592 31.700 -0.362 0.000 0.897 98 A N 3.827 126.512 122.820 -0.226 0.000 2.186 98 A HA -0.049 4.271 4.320 -0.001 0.000 0.219 98 A C 2.171 179.681 177.584 -0.124 0.000 1.159 98 A CA 1.638 53.611 52.037 -0.107 0.000 0.680 98 A CB -1.024 17.974 19.000 -0.004 0.000 0.787 98 A HN 0.579 nan 8.150 nan 0.000 0.467 99 G N -0.202 108.512 108.800 -0.142 0.000 2.403 99 G HA2 -0.086 3.873 3.960 -0.001 0.000 0.216 99 G HA3 -0.086 3.873 3.960 -0.001 0.000 0.216 99 G C 1.377 176.212 174.900 -0.109 0.000 1.154 99 G CA 0.958 45.999 45.100 -0.098 0.000 0.784 99 G HN 0.455 nan 8.290 nan 0.000 0.538 100 L N 1.955 123.080 121.223 -0.163 0.000 2.021 100 L HA -0.153 4.186 4.340 -0.001 0.000 0.215 100 L C 2.823 179.629 176.870 -0.106 0.000 1.074 100 L CA 2.734 57.500 54.840 -0.122 0.000 0.760 100 L CB -0.603 41.354 42.059 -0.171 0.000 0.889 100 L HN 0.505 nan 8.230 nan 0.000 0.433 101 K N -1.239 119.089 120.400 -0.120 0.000 2.439 101 K HA -0.134 4.185 4.320 -0.001 0.000 0.197 101 K C 1.780 178.312 176.600 -0.113 0.000 1.041 101 K CA 1.017 57.238 56.287 -0.110 0.000 0.970 101 K CB -0.208 32.230 32.500 -0.103 0.000 0.773 101 K HN 0.363 nan 8.250 nan 0.000 0.479 102 K N 1.185 121.530 120.400 -0.093 0.000 2.044 102 K HA 0.031 4.351 4.320 -0.001 0.000 0.204 102 K C 0.274 176.817 176.600 -0.095 0.000 1.049 102 K CA 0.424 56.664 56.287 -0.079 0.000 0.945 102 K CB 0.044 32.512 32.500 -0.052 0.000 0.724 102 K HN 0.040 nan 8.250 nan 0.000 0.440 103 K N 1.891 122.238 120.400 -0.088 0.000 2.559 103 K HA -0.105 4.214 4.320 -0.001 0.000 0.279 103 K C 0.800 177.327 176.600 -0.121 0.000 0.967 103 K CA 0.576 56.814 56.287 -0.081 0.000 1.000 103 K CB 0.322 32.791 32.500 -0.052 0.000 0.890 103 K HN 0.071 nan 8.250 nan 0.000 0.501 104 K N 0.441 120.782 120.400 -0.098 0.000 2.288 104 K HA -0.018 4.302 4.320 -0.001 0.000 0.201 104 K C -0.050 176.493 176.600 -0.095 0.000 1.048 104 K CA 0.733 56.962 56.287 -0.096 0.000 0.956 104 K CB 0.305 32.764 32.500 -0.069 0.000 0.746 104 K HN 0.385 nan 8.250 nan 0.000 0.461 105 S N -0.011 115.568 115.700 -0.202 0.000 2.614 105 S HA 0.324 4.793 4.470 -0.001 0.000 0.275 105 S C -1.244 173.154 174.600 -0.336 0.000 1.161 105 S CA -0.794 57.168 58.200 -0.397 0.000 0.969 105 S CB 2.455 65.175 63.200 -0.799 0.000 1.059 105 S HN -0.169 nan 8.310 nan 0.000 0.482 106 V N 3.497 123.246 119.914 -0.274 0.000 2.376 106 V HA 0.439 4.559 4.120 -0.001 0.000 0.287 106 V C -0.069 176.038 176.094 0.021 0.000 1.015 106 V CA -0.481 61.798 62.300 -0.035 0.000 0.834 106 V CB 1.715 33.550 31.823 0.020 0.000 1.001 106 V HN 0.918 nan 8.190 nan 0.000 0.428 107 T N 4.368 119.032 114.554 0.184 0.000 2.882 107 T HA 0.545 4.894 4.350 -0.001 0.000 0.287 107 T C -0.188 174.537 174.700 0.043 0.000 0.992 107 T CA -0.343 61.834 62.100 0.129 0.000 1.076 107 T CB 1.822 70.779 68.868 0.149 0.000 0.961 107 T HN 0.302 nan 8.240 nan 0.000 0.490 108 V N 4.377 124.295 119.914 0.006 0.000 2.409 108 V HA 0.438 4.558 4.120 -0.001 0.000 0.291 108 V C -0.437 175.564 176.094 -0.155 0.000 1.020 108 V CA -0.698 61.494 62.300 -0.180 0.000 0.848 108 V CB 1.113 32.912 31.823 -0.041 0.000 0.990 108 V HN 0.684 nan 8.190 nan 0.000 0.430 109 L N 3.979 125.071 121.223 -0.218 0.000 2.333 109 L HA 0.535 4.875 4.340 -0.001 0.000 0.280 109 L C -0.202 176.555 176.870 -0.187 0.000 1.004 109 L CA -0.668 54.072 54.840 -0.167 0.000 0.820 109 L CB 1.899 43.868 42.059 -0.149 0.000 1.247 109 L HN 0.511 nan 8.230 nan 0.000 0.416 110 D N 2.353 122.649 120.400 -0.173 0.000 2.425 110 D HA 0.108 4.747 4.640 -0.001 0.000 0.247 110 D C 0.048 176.223 176.300 -0.208 0.000 1.147 110 D CA 0.340 54.228 54.000 -0.185 0.000 0.879 110 D CB 1.827 42.521 40.800 -0.176 0.000 1.179 110 D HN 0.205 nan 8.370 nan 0.000 0.456 111 V N 3.756 123.514 119.914 -0.259 0.000 3.329 111 V HA 0.160 4.280 4.120 -0.001 0.000 0.317 111 V C 1.905 177.675 176.094 -0.541 0.000 1.495 111 V CA 0.380 62.478 62.300 -0.337 0.000 1.105 111 V CB 0.864 32.509 31.823 -0.297 0.000 0.985 111 V HN 0.746 nan 8.190 nan 0.000 0.475 112 G N 0.371 108.875 108.800 -0.494 0.000 2.507 112 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.221 112 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.221 112 G C 0.989 175.419 174.900 -0.782 0.000 1.119 112 G CA 1.642 46.364 45.100 -0.629 0.000 0.751 112 G HN 0.542 nan 8.290 nan 0.000 0.574 113 D N 0.615 120.657 120.400 -0.597 0.000 2.104 113 D HA 0.037 4.676 4.640 -0.001 0.000 0.194 113 D C 2.748 178.828 176.300 -0.366 0.000 0.994 113 D CA 1.349 55.056 54.000 -0.488 0.000 0.830 113 D CB -0.337 40.303 40.800 -0.267 0.000 0.959 113 D HN 0.310 nan 8.370 nan 0.000 0.452 114 A N 0.650 123.200 122.820 -0.450 0.000 1.906 114 A HA -0.363 3.957 4.320 -0.001 0.000 0.236 114 A C 1.957 179.362 177.584 -0.297 0.000 1.793 114 A CA 2.486 54.227 52.037 -0.492 0.000 0.813 114 A CB -1.751 16.639 19.000 -1.016 0.000 0.841 114 A HN 0.360 nan 8.150 nan 0.000 0.491 115 Y N -0.903 119.164 120.300 -0.389 0.000 2.132 115 Y HA -0.266 4.284 4.550 -0.001 0.000 0.280 115 Y C 2.268 178.340 175.900 0.286 0.000 1.193 115 Y CA 0.805 58.867 58.100 -0.063 0.000 1.157 115 Y CB -1.580 36.906 38.460 0.042 0.000 0.966 115 Y HN 0.421 nan 8.280 nan 0.000 0.511 116 F N 0.209 120.256 119.950 0.162 0.000 2.481 116 F HA -0.176 4.350 4.527 -0.001 0.000 0.297 116 F C 1.147 177.043 175.800 0.159 0.000 1.095 116 F CA 0.741 58.840 58.000 0.165 0.000 1.465 116 F CB -0.160 38.909 39.000 0.115 0.000 1.098 116 F HN 0.059 nan 8.300 nan 0.000 0.585 117 S N -0.917 114.989 115.700 0.343 0.000 2.668 117 S HA 0.410 4.880 4.470 -0.001 0.000 0.244 117 S C -0.474 174.290 174.600 0.274 0.000 1.140 117 S CA -0.537 57.818 58.200 0.258 0.000 1.134 117 S CB -0.057 63.278 63.200 0.224 0.000 0.954 117 S HN -0.111 nan 8.310 nan 0.000 0.490 118 V N 2.272 122.364 119.914 0.295 0.000 2.487 118 V HA 0.511 4.630 4.120 -0.001 0.000 0.298 118 V C -2.735 173.479 176.094 0.200 0.000 1.028 118 V CA -2.276 60.182 62.300 0.263 0.000 0.860 118 V CB 1.810 33.838 31.823 0.341 0.000 0.991 118 V HN 0.164 nan 8.190 nan 0.000 0.427 119 P HA 0.144 nan 4.420 nan 0.000 0.271 119 P C -0.505 176.866 177.300 0.119 0.000 1.216 119 P CA -0.166 63.005 63.100 0.119 0.000 0.776 119 P CB 0.602 32.359 31.700 0.094 0.000 0.881 120 L N 3.480 124.768 121.223 0.109 0.000 2.290 120 L HA 0.176 4.516 4.340 -0.001 0.000 0.284 120 L C 0.528 177.444 176.870 0.075 0.000 1.078 120 L CA -0.488 54.409 54.840 0.094 0.000 0.815 120 L CB 0.558 42.674 42.059 0.096 0.000 1.162 120 L HN 0.442 nan 8.230 nan 0.000 0.435 121 D N 4.011 124.445 120.400 0.057 0.000 2.877 121 D HA -0.204 4.435 4.640 -0.001 0.000 0.220 121 D C 1.069 177.417 176.300 0.081 0.000 1.089 121 D CA 0.607 54.644 54.000 0.061 0.000 0.811 121 D CB 0.859 41.683 40.800 0.039 0.000 1.162 121 D HN 0.536 nan 8.370 nan 0.000 0.513 122 E N 2.616 122.850 120.200 0.056 0.000 2.085 122 E HA -0.201 4.149 4.350 -0.001 0.000 0.194 122 E C 0.605 177.214 176.600 0.015 0.000 0.994 122 E CA 1.068 57.488 56.400 0.033 0.000 0.801 122 E CB 0.094 29.807 29.700 0.022 0.000 0.743 122 E HN 0.582 nan 8.360 nan 0.000 0.453 123 D N -1.076 119.343 120.400 0.032 0.000 2.336 123 D HA -0.040 4.599 4.640 -0.001 0.000 0.229 123 D C 1.025 177.316 176.300 -0.016 0.000 1.061 123 D CA 0.088 54.085 54.000 -0.004 0.000 0.875 123 D CB -0.160 40.657 40.800 0.028 0.000 0.904 123 D HN 0.174 nan 8.370 nan 0.000 0.525 124 F N 0.657 120.534 119.950 -0.121 0.000 2.653 124 F HA 0.154 4.681 4.527 -0.001 0.000 0.288 124 F C 1.978 177.631 175.800 -0.244 0.000 1.121 124 F CA -0.055 57.873 58.000 -0.118 0.000 1.384 124 F CB 0.373 39.336 39.000 -0.063 0.000 1.115 124 F HN -0.274 nan 8.300 nan 0.000 0.599 125 R N 1.276 121.752 120.500 -0.040 0.000 2.153 125 R HA -0.262 4.077 4.340 -0.001 0.000 0.252 125 R C 2.075 178.251 176.300 -0.207 0.000 1.158 125 R CA 2.258 58.322 56.100 -0.060 0.000 0.975 125 R CB -0.737 29.555 30.300 -0.014 0.000 0.871 125 R HN 0.394 nan 8.270 nan 0.000 0.450 126 K N -0.400 119.747 120.400 -0.422 0.000 2.280 126 K HA -0.150 4.170 4.320 -0.001 0.000 0.202 126 K C 1.010 177.351 176.600 -0.432 0.000 1.047 126 K CA 1.372 57.432 56.287 -0.378 0.000 0.942 126 K CB -0.182 32.078 32.500 -0.399 0.000 0.739 126 K HN 0.201 nan 8.250 nan 0.000 0.457 127 Y N 2.499 122.490 120.300 -0.515 0.000 2.616 127 Y HA -0.041 4.508 4.550 -0.001 0.000 0.296 127 Y C 1.907 177.653 175.900 -0.257 0.000 1.154 127 Y CA 0.981 58.677 58.100 -0.674 0.000 1.325 127 Y CB -0.220 37.536 38.460 -1.174 0.000 1.007 127 Y HN 0.317 nan 8.280 nan 0.000 0.542 128 T N -2.790 111.793 114.554 0.048 0.000 3.214 128 T HA 0.586 4.936 4.350 -0.001 0.000 0.264 128 T C 0.655 175.585 174.700 0.383 0.000 1.012 128 T CA -0.169 62.105 62.100 0.290 0.000 0.901 128 T CB -0.594 68.447 68.868 0.288 0.000 1.070 128 T HN 0.159 nan 8.240 nan 0.000 0.561 129 A N 1.871 124.825 122.820 0.223 0.000 2.540 129 A HA 0.541 4.860 4.320 -0.001 0.000 0.239 129 A C -0.018 177.712 177.584 0.242 0.000 1.061 129 A CA -0.323 51.798 52.037 0.140 0.000 0.758 129 A CB -0.542 18.512 19.000 0.090 0.000 0.991 129 A HN 0.809 nan 8.150 nan 0.000 0.502 130 F N -0.338 119.681 119.950 0.115 0.000 2.675 130 F HA 0.885 5.412 4.527 -0.001 0.000 0.324 130 F C -0.213 175.619 175.800 0.054 0.000 1.106 130 F CA -0.875 57.160 58.000 0.059 0.000 0.970 130 F CB 1.323 40.349 39.000 0.043 0.000 1.385 130 F HN 0.373 nan 8.300 nan 0.000 0.489 131 T N 1.873 116.567 114.554 0.233 0.000 2.900 131 T HA 0.594 4.943 4.350 -0.001 0.000 0.295 131 T C -0.812 173.987 174.700 0.164 0.000 1.044 131 T CA -0.501 61.654 62.100 0.093 0.000 0.995 131 T CB 1.826 70.704 68.868 0.015 0.000 1.072 131 T HN 0.582 nan 8.240 nan 0.000 0.473 132 I N 4.532 125.175 120.570 0.121 0.000 2.328 132 I HA 0.317 4.486 4.170 -0.001 0.000 0.287 132 I C -2.057 174.074 176.117 0.023 0.000 1.012 132 I CA -2.383 58.972 61.300 0.091 0.000 1.195 132 I CB 1.807 39.880 38.000 0.121 0.000 1.350 132 I HN 0.315 nan 8.210 nan 0.000 0.464 133 P HA 0.175 nan 4.420 nan 0.000 0.276 133 P C -0.689 176.599 177.300 -0.021 0.000 1.261 133 P CA -0.308 62.782 63.100 -0.016 0.000 0.800 133 P CB 1.221 32.911 31.700 -0.016 0.000 1.066 134 S N -0.498 115.186 115.700 -0.026 0.000 2.566 134 S HA 0.556 5.026 4.470 -0.001 0.000 0.298 134 S C 0.150 174.734 174.600 -0.026 0.000 1.083 134 S CA -0.946 57.238 58.200 -0.027 0.000 0.978 134 S CB 0.502 63.685 63.200 -0.029 0.000 1.073 134 S HN 0.275 nan 8.310 nan 0.000 0.491 135 I N 2.495 123.049 120.570 -0.027 0.000 2.813 135 I HA 0.093 4.263 4.170 -0.001 0.000 0.287 135 I C 1.296 177.400 176.117 -0.022 0.000 1.196 135 I CA 0.131 61.416 61.300 -0.025 0.000 1.421 135 I CB -0.085 37.900 38.000 -0.026 0.000 1.365 135 I HN 0.933 nan 8.210 nan 0.000 0.591 136 N N 4.296 122.985 118.700 -0.019 0.000 2.661 136 N HA -0.279 4.460 4.740 -0.001 0.000 0.249 136 N C 0.311 175.808 175.510 -0.021 0.000 1.142 136 N CA 1.163 54.203 53.050 -0.018 0.000 0.727 136 N CB -0.885 37.593 38.487 -0.016 0.000 1.099 136 N HN 0.809 nan 8.380 nan 0.000 0.558 137 N N -1.087 117.599 118.700 -0.024 0.000 2.678 137 N HA -0.239 4.500 4.740 -0.001 0.000 0.250 137 N C 0.579 176.072 175.510 -0.028 0.000 1.136 137 N CA 1.382 54.415 53.050 -0.028 0.000 0.757 137 N CB -1.090 37.379 38.487 -0.029 0.000 1.135 137 N HN 0.691 nan 8.380 nan 0.000 0.565 138 E N -0.302 119.883 120.200 -0.026 0.000 2.267 138 E HA -0.096 4.253 4.350 -0.001 0.000 0.197 138 E C 0.901 177.484 176.600 -0.028 0.000 0.998 138 E CA 1.437 57.822 56.400 -0.025 0.000 0.830 138 E CB 0.122 29.809 29.700 -0.022 0.000 0.751 138 E HN 0.626 nan 8.360 nan 0.000 0.491 139 T N -1.701 112.833 114.554 -0.032 0.000 2.916 139 T HA 0.409 4.759 4.350 -0.001 0.000 0.305 139 T C -2.974 171.701 174.700 -0.043 0.000 1.119 139 T CA -2.252 59.826 62.100 -0.037 0.000 1.008 139 T CB 1.991 70.837 68.868 -0.036 0.000 1.129 139 T HN -0.312 nan 8.240 nan 0.000 0.480 140 P HA 0.344 nan 4.420 nan 0.000 0.267 140 P C 0.708 177.970 177.300 -0.064 0.000 1.200 140 P CA 0.041 63.106 63.100 -0.059 0.000 0.772 140 P CB 0.102 31.762 31.700 -0.066 0.000 0.855 141 G N 1.940 110.701 108.800 -0.064 0.000 2.594 141 G HA2 0.266 4.225 3.960 -0.001 0.000 0.243 141 G HA3 0.266 4.225 3.960 -0.001 0.000 0.243 141 G C -0.228 174.617 174.900 -0.092 0.000 1.229 141 G CA -0.619 44.445 45.100 -0.059 0.000 0.843 141 G HN 0.430 nan 8.290 nan 0.000 0.578 142 I N 1.408 121.925 120.570 -0.089 0.000 2.452 142 I HA 0.182 4.351 4.170 -0.001 0.000 0.287 142 I C 0.706 176.659 176.117 -0.273 0.000 1.079 142 I CA 0.063 61.252 61.300 -0.186 0.000 1.387 142 I CB 0.573 38.508 38.000 -0.109 0.000 1.404 142 I HN 0.187 nan 8.210 nan 0.000 0.522 143 R N 6.273 126.523 120.500 -0.417 0.000 2.393 143 R HA 0.548 4.888 4.340 -0.001 0.000 0.310 143 R C -1.288 174.604 176.300 -0.680 0.000 0.968 143 R CA -0.795 55.056 56.100 -0.415 0.000 0.867 143 R CB 1.671 31.806 30.300 -0.274 0.000 1.124 143 R HN 0.435 nan 8.270 nan 0.000 0.450 144 Y N 0.363 120.284 120.300 -0.631 0.000 2.633 144 Y HA 0.300 4.849 4.550 -0.001 0.000 0.339 144 Y C 0.222 175.751 175.900 -0.619 0.000 1.045 144 Y CA -0.758 56.925 58.100 -0.696 0.000 1.098 144 Y CB 2.125 39.962 38.460 -1.039 0.000 1.296 144 Y HN 0.458 nan 8.280 nan 0.000 0.494 145 Q N -0.065 119.653 119.800 -0.137 0.000 2.418 145 Q HA 0.469 4.808 4.340 -0.001 0.000 0.282 145 Q C -2.144 173.902 176.000 0.078 0.000 1.044 145 Q CA -1.046 54.767 55.803 0.017 0.000 0.813 145 Q CB 1.958 30.705 28.738 0.014 0.000 1.428 145 Q HN 0.650 nan 8.270 nan 0.000 0.402 146 Y N 1.453 121.836 120.300 0.138 0.000 2.346 146 Y HA 0.162 4.712 4.550 -0.001 0.000 0.330 146 Y C 0.593 176.514 175.900 0.035 0.000 1.178 146 Y CA 0.627 58.788 58.100 0.100 0.000 1.331 146 Y CB 1.218 39.759 38.460 0.134 0.000 1.253 146 Y HN 0.796 nan 8.280 nan 0.000 0.529 147 N N 0.058 118.830 118.700 0.120 0.000 2.407 147 N HA 0.090 4.829 4.740 -0.001 0.000 0.182 147 N C -0.569 175.005 175.510 0.107 0.000 1.079 147 N CA 0.154 53.253 53.050 0.081 0.000 0.882 147 N CB 0.523 39.026 38.487 0.027 0.000 1.106 147 N HN 0.339 nan 8.380 nan 0.000 0.461 148 V N -0.960 119.032 119.914 0.130 0.000 3.096 148 V HA 0.430 4.549 4.120 -0.001 0.000 0.319 148 V C 0.331 176.550 176.094 0.209 0.000 1.082 148 V CA -1.343 61.046 62.300 0.148 0.000 1.022 148 V CB 1.057 32.935 31.823 0.091 0.000 1.103 148 V HN -0.016 nan 8.190 nan 0.000 0.455 149 L N 3.566 124.925 121.223 0.227 0.000 2.584 149 L HA 0.249 4.589 4.340 -0.001 0.000 0.272 149 L C -1.956 175.061 176.870 0.246 0.000 1.195 149 L CA -0.895 54.075 54.840 0.217 0.000 0.920 149 L CB 0.495 42.654 42.059 0.167 0.000 1.173 149 L HN 0.586 nan 8.230 nan 0.000 0.489 150 P HA 0.164 nan 4.420 nan 0.000 0.284 150 P C -1.352 176.045 177.300 0.161 0.000 1.258 150 P CA -0.737 62.271 63.100 -0.153 0.000 0.824 150 P CB 0.950 32.169 31.700 -0.801 0.000 1.038 151 Q N 0.155 120.155 119.800 0.334 0.000 2.299 151 Q HA 0.428 4.768 4.340 -0.001 0.000 0.246 151 Q C 1.073 177.277 176.000 0.341 0.000 0.935 151 Q CA 0.013 56.019 55.803 0.337 0.000 0.887 151 Q CB 0.387 29.269 28.738 0.239 0.000 1.223 151 Q HN 0.869 nan 8.270 nan 0.000 0.439 152 G N 1.254 110.223 108.800 0.282 0.000 2.225 152 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.254 152 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.254 152 G C -0.590 174.514 174.900 0.339 0.000 0.988 152 G CA 0.084 45.392 45.100 0.346 0.000 0.625 152 G HN 0.687 nan 8.290 nan 0.000 0.527 153 W N 2.588 123.764 121.300 -0.207 0.000 2.322 153 W HA 0.700 5.359 4.660 -0.001 0.000 0.307 153 W C 1.048 177.314 176.519 -0.422 0.000 1.220 153 W CA -1.024 55.975 57.345 -0.577 0.000 1.210 153 W CB 0.608 29.496 29.460 -0.954 0.000 1.223 153 W HN 0.038 nan 8.180 nan 0.000 0.511 154 K N 3.256 123.146 120.400 -0.851 0.000 2.360 154 K HA -0.079 4.241 4.320 -0.001 0.000 0.201 154 K C 2.047 177.917 176.600 -1.216 0.000 1.046 154 K CA 1.165 56.767 56.287 -1.141 0.000 0.945 154 K CB -0.113 31.241 32.500 -1.911 0.000 0.750 154 K HN 0.776 nan 8.250 nan 0.000 0.464 155 G N 0.388 107.824 108.800 -2.274 0.000 2.422 155 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.218 155 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.218 155 G C 1.481 175.641 174.900 -1.233 0.000 1.140 155 G CA 0.533 44.391 45.100 -2.071 0.000 0.775 155 G HN 0.161 nan 8.290 nan 0.000 0.545 156 S N 1.397 116.418 115.700 -1.131 0.000 2.353 156 S HA -0.077 4.392 4.470 -0.001 0.000 0.222 156 S C 0.392 174.535 174.600 -0.762 0.000 1.035 156 S CA 1.662 59.378 58.200 -0.807 0.000 1.025 156 S CB -0.686 61.929 63.200 -0.975 0.000 0.902 156 S HN 0.406 nan 8.310 nan 0.000 0.440 157 P HA -0.005 nan 4.420 nan 0.000 0.217 157 P C 1.309 178.562 177.300 -0.078 0.000 1.151 157 P CA 1.429 64.435 63.100 -0.156 0.000 0.828 157 P CB -0.127 31.514 31.700 -0.098 0.000 0.788 158 A N 0.440 123.148 122.820 -0.187 0.000 1.851 158 A HA -0.187 4.133 4.320 -0.001 0.000 0.216 158 A C 2.403 179.930 177.584 -0.096 0.000 1.195 158 A CA 1.841 53.785 52.037 -0.156 0.000 0.622 158 A CB -1.720 17.126 19.000 -0.258 0.000 0.831 158 A HN 0.108 nan 8.150 nan 0.000 0.444 159 I N -2.158 118.391 120.570 -0.036 0.000 2.163 159 I HA -0.246 3.924 4.170 -0.001 0.000 0.243 159 I C 2.090 178.252 176.117 0.074 0.000 1.085 159 I CA 1.591 62.931 61.300 0.067 0.000 1.347 159 I CB -0.193 37.880 38.000 0.122 0.000 1.044 159 I HN 0.425 nan 8.210 nan 0.000 0.408 160 F N 0.925 120.843 119.950 -0.054 0.000 2.769 160 F HA -0.001 4.525 4.527 -0.001 0.000 0.304 160 F C 2.122 177.940 175.800 0.030 0.000 1.158 160 F CA 0.326 58.344 58.000 0.031 0.000 1.398 160 F CB -0.299 38.780 39.000 0.132 0.000 1.094 160 F HN 0.078 nan 8.300 nan 0.000 0.553 161 Q N 0.035 119.858 119.800 0.038 0.000 1.993 161 Q HA -0.203 4.137 4.340 -0.001 0.000 0.202 161 Q C 2.495 178.430 176.000 -0.107 0.000 0.984 161 Q CA 2.426 58.234 55.803 0.009 0.000 0.837 161 Q CB -0.122 28.612 28.738 -0.006 0.000 0.902 161 Q HN 0.509 nan 8.270 nan 0.000 0.423 162 S N -0.218 115.399 115.700 -0.139 0.000 2.383 162 S HA -0.156 4.314 4.470 -0.001 0.000 0.229 162 S C 2.097 176.553 174.600 -0.239 0.000 1.030 162 S CA 1.511 59.624 58.200 -0.146 0.000 1.002 162 S CB -0.435 62.702 63.200 -0.105 0.000 0.829 162 S HN 0.249 nan 8.310 nan 0.000 0.467 163 S N 1.739 117.167 115.700 -0.453 0.000 2.356 163 S HA -0.026 4.443 4.470 -0.001 0.000 0.223 163 S C 1.828 176.144 174.600 -0.474 0.000 1.032 163 S CA 1.465 59.316 58.200 -0.583 0.000 1.005 163 S CB -0.535 62.000 63.200 -1.108 0.000 0.867 163 S HN 0.455 nan 8.310 nan 0.000 0.449 164 M N 2.129 121.498 119.600 -0.385 0.000 2.089 164 M HA -0.151 4.328 4.480 -0.001 0.000 0.257 164 M C 1.987 178.206 176.300 -0.135 0.000 1.071 164 M CA 1.792 57.059 55.300 -0.056 0.000 1.096 164 M CB -1.491 31.187 32.600 0.129 0.000 1.330 164 M HN 0.238 nan 8.290 nan 0.000 0.403 165 T N 1.011 115.492 114.554 -0.123 0.000 2.708 165 T HA -0.143 4.207 4.350 -0.001 0.000 0.266 165 T C 1.784 176.415 174.700 -0.115 0.000 1.037 165 T CA 1.640 63.686 62.100 -0.090 0.000 1.146 165 T CB -0.201 68.630 68.868 -0.062 0.000 0.865 165 T HN 0.315 nan 8.240 nan 0.000 0.435 166 K N 1.476 121.791 120.400 -0.142 0.000 1.978 166 K HA -0.024 4.296 4.320 -0.001 0.000 0.214 166 K C 2.243 178.699 176.600 -0.241 0.000 1.049 166 K CA 1.252 57.466 56.287 -0.123 0.000 0.939 166 K CB -1.218 31.235 32.500 -0.079 0.000 0.721 166 K HN 0.373 nan 8.250 nan 0.000 0.441 167 I N 1.313 121.580 120.570 -0.505 0.000 2.147 167 I HA -0.321 3.849 4.170 -0.001 0.000 0.245 167 I C 2.321 178.205 176.117 -0.389 0.000 1.059 167 I CA 1.533 62.337 61.300 -0.827 0.000 1.320 167 I CB -0.399 37.091 38.000 -0.851 0.000 1.021 167 I HN 0.074 nan 8.210 nan 0.000 0.415 168 L N -0.012 121.074 121.223 -0.229 0.000 2.492 168 L HA -0.069 4.270 4.340 -0.001 0.000 0.223 168 L C 2.511 179.358 176.870 -0.039 0.000 1.132 168 L CA 0.196 54.958 54.840 -0.130 0.000 0.850 168 L CB -0.510 41.494 42.059 -0.093 0.000 0.966 168 L HN 0.312 nan 8.230 nan 0.000 0.454 169 E N 1.679 121.857 120.200 -0.037 0.000 2.023 169 E HA -0.200 4.149 4.350 -0.001 0.000 0.196 169 E C -0.588 176.036 176.600 0.040 0.000 1.003 169 E CA 1.829 58.234 56.400 0.008 0.000 0.809 169 E CB -1.029 28.676 29.700 0.009 0.000 0.755 169 E HN 0.285 nan 8.360 nan 0.000 0.449 170 P HA -0.170 nan 4.420 nan 0.000 0.214 170 P C 1.838 179.172 177.300 0.057 0.000 1.163 170 P CA 1.215 64.377 63.100 0.103 0.000 0.883 170 P CB -0.579 31.252 31.700 0.217 0.000 0.788 171 F N 1.177 121.003 119.950 -0.207 0.000 2.161 171 F HA -0.177 4.349 4.527 -0.001 0.000 0.300 171 F C 2.584 178.294 175.800 -0.150 0.000 1.089 171 F CA 1.548 59.356 58.000 -0.320 0.000 1.282 171 F CB -0.367 38.274 39.000 -0.598 0.000 1.010 171 F HN -0.282 nan 8.300 nan 0.000 0.485 172 R N 0.337 120.914 120.500 0.128 0.000 2.070 172 R HA -0.195 4.145 4.340 -0.001 0.000 0.233 172 R C 2.414 178.695 176.300 -0.031 0.000 1.137 172 R CA 1.709 57.851 56.100 0.069 0.000 0.945 172 R CB -0.581 29.761 30.300 0.070 0.000 0.845 172 R HN 0.233 nan 8.270 nan 0.000 0.430 173 K N 0.998 121.385 120.400 -0.022 0.000 2.089 173 K HA -0.252 4.068 4.320 -0.001 0.000 0.210 173 K C 1.955 178.510 176.600 -0.075 0.000 1.048 173 K CA 1.857 58.125 56.287 -0.031 0.000 0.926 173 K CB -0.003 32.493 32.500 -0.007 0.000 0.714 173 K HN 0.301 nan 8.250 nan 0.000 0.448 174 Q N -0.521 119.199 119.800 -0.133 0.000 2.378 174 Q HA -0.046 4.294 4.340 -0.001 0.000 0.205 174 Q C -0.207 175.655 176.000 -0.229 0.000 0.954 174 Q CA 0.733 56.435 55.803 -0.168 0.000 0.901 174 Q CB 0.228 28.855 28.738 -0.185 0.000 0.981 174 Q HN 0.295 nan 8.270 nan 0.000 0.483 175 N N -0.086 118.443 118.700 -0.285 0.000 2.723 175 N HA 0.139 4.878 4.740 -0.001 0.000 0.290 175 N C -2.462 172.974 175.510 -0.123 0.000 1.882 175 N CA -0.926 51.972 53.050 -0.254 0.000 0.851 175 N CB 1.304 39.518 38.487 -0.455 0.000 1.234 175 N HN -0.060 nan 8.380 nan 0.000 0.491 176 P HA -0.026 nan 4.420 nan 0.000 0.236 176 P C -0.288 177.003 177.300 -0.015 0.000 1.172 176 P CA 0.984 64.062 63.100 -0.036 0.000 0.759 176 P CB 0.277 31.960 31.700 -0.029 0.000 0.843 177 D N -0.962 119.428 120.400 -0.016 0.000 2.501 177 D HA 0.186 4.825 4.640 -0.001 0.000 0.226 177 D C 0.232 176.548 176.300 0.027 0.000 1.198 177 D CA 0.058 54.060 54.000 0.003 0.000 0.830 177 D CB 0.337 41.136 40.800 -0.001 0.000 1.014 177 D HN 0.196 nan 8.370 nan 0.000 0.496 178 I N 1.475 122.072 120.570 0.045 0.000 2.362 178 I HA 0.236 4.405 4.170 -0.001 0.000 0.289 178 I C 0.132 176.311 176.117 0.104 0.000 0.994 178 I CA -0.839 60.519 61.300 0.098 0.000 1.158 178 I CB 2.039 40.139 38.000 0.167 0.000 1.315 178 I HN -0.365 nan 8.210 nan 0.000 0.451 179 V N 7.281 127.249 119.914 0.091 0.000 2.607 179 V HA 0.394 4.513 4.120 -0.001 0.000 0.289 179 V C 0.253 176.418 176.094 0.118 0.000 1.053 179 V CA -0.340 62.008 62.300 0.081 0.000 0.996 179 V CB 1.877 33.725 31.823 0.041 0.000 0.995 179 V HN 0.465 nan 8.190 nan 0.000 0.476 180 I N 4.698 125.341 120.570 0.121 0.000 2.468 180 I HA 0.329 4.498 4.170 -0.001 0.000 0.284 180 I C -1.412 174.828 176.117 0.205 0.000 1.038 180 I CA -0.545 60.837 61.300 0.137 0.000 1.083 180 I CB 1.562 39.606 38.000 0.073 0.000 1.223 180 I HN 0.658 nan 8.210 nan 0.000 0.443 181 Y N 6.900 127.274 120.300 0.124 0.000 2.352 181 Y HA 0.461 5.010 4.550 -0.001 0.000 0.339 181 Y C -0.451 175.604 175.900 0.258 0.000 0.992 181 Y CA -0.823 57.362 58.100 0.142 0.000 1.100 181 Y CB 1.557 40.064 38.460 0.078 0.000 1.192 181 Y HN 0.591 nan 8.280 nan 0.000 0.458 182 Q N 5.661 125.312 119.800 -0.248 0.000 2.282 182 Q HA 0.360 4.699 4.340 -0.001 0.000 0.260 182 Q C -2.290 173.370 176.000 -0.566 0.000 0.964 182 Q CA -0.869 54.776 55.803 -0.263 0.000 0.880 182 Q CB 1.394 30.100 28.738 -0.053 0.000 1.286 182 Q HN 0.805 nan 8.270 nan 0.000 0.445 183 Y N 6.853 126.928 120.300 -0.375 0.000 2.402 183 Y HA 0.329 4.879 4.550 -0.001 0.000 0.325 183 Y C -0.057 175.869 175.900 0.043 0.000 1.009 183 Y CA -0.361 57.626 58.100 -0.188 0.000 1.278 183 Y CB 0.494 38.879 38.460 -0.125 0.000 1.105 183 Y HN 1.026 nan 8.280 nan 0.000 0.476 184 M N 1.174 120.568 119.600 -0.344 0.000 7.319 184 M HA -0.373 4.107 4.480 -0.001 0.000 0.289 184 M C 0.004 176.337 176.300 0.054 0.000 0.480 184 M CA 2.081 57.274 55.300 -0.180 0.000 1.311 184 M CB -0.998 31.487 32.600 -0.190 0.000 0.421 184 M HN 0.559 nan 8.290 nan 0.000 0.505 185 D N 1.365 121.821 120.400 0.094 0.000 2.339 185 D HA 0.182 4.822 4.640 -0.001 0.000 0.217 185 D C -0.263 175.990 176.300 -0.079 0.000 1.050 185 D CA 0.656 54.644 54.000 -0.020 0.000 0.856 185 D CB -0.032 40.746 40.800 -0.036 0.000 0.922 185 D HN 0.359 nan 8.370 nan 0.000 0.518 186 D N 0.468 120.877 120.400 0.015 0.000 2.340 186 D HA 0.314 4.953 4.640 -0.001 0.000 0.240 186 D C -0.480 175.765 176.300 -0.091 0.000 1.001 186 D CA -0.643 53.312 54.000 -0.074 0.000 0.888 186 D CB 2.550 43.300 40.800 -0.083 0.000 1.310 186 D HN -0.165 nan 8.370 nan 0.000 0.474 187 L N 1.467 122.570 121.223 -0.200 0.000 2.329 187 L HA 0.351 4.691 4.340 -0.001 0.000 0.279 187 L C -1.288 175.449 176.870 -0.223 0.000 1.014 187 L CA -0.767 53.999 54.840 -0.122 0.000 0.814 187 L CB 0.887 42.872 42.059 -0.124 0.000 1.257 187 L HN 0.282 nan 8.230 nan 0.000 0.424 188 Y N 3.526 123.844 120.300 0.030 0.000 2.342 188 Y HA 0.550 5.100 4.550 -0.001 0.000 0.338 188 Y C -0.083 175.870 175.900 0.089 0.000 0.965 188 Y CA -0.739 57.421 58.100 0.100 0.000 1.159 188 Y CB 1.694 40.270 38.460 0.193 0.000 1.157 188 Y HN 0.191 nan 8.280 nan 0.000 0.486 189 V N 3.422 123.436 119.914 0.166 0.000 2.350 189 V HA 0.708 4.828 4.120 -0.001 0.000 0.285 189 V C 0.254 176.470 176.094 0.202 0.000 1.014 189 V CA -0.786 61.593 62.300 0.132 0.000 0.831 189 V CB 1.376 33.210 31.823 0.019 0.000 1.000 189 V HN 0.913 nan 8.190 nan 0.000 0.433 190 G N 2.902 111.813 108.800 0.185 0.000 2.470 190 G HA2 0.684 4.643 3.960 -0.001 0.000 0.320 190 G HA3 0.684 4.643 3.960 -0.001 0.000 0.320 190 G C -0.415 174.585 174.900 0.165 0.000 1.245 190 G CA -0.238 44.958 45.100 0.160 0.000 0.935 190 G HN 0.872 nan 8.290 nan 0.000 0.476 191 S N 0.345 116.156 115.700 0.185 0.000 2.627 191 S HA 0.520 4.990 4.470 -0.001 0.000 0.283 191 S C -0.641 173.998 174.600 0.066 0.000 1.127 191 S CA -0.769 57.536 58.200 0.175 0.000 0.863 191 S CB 2.568 65.986 63.200 0.362 0.000 1.121 191 S HN 0.285 nan 8.310 nan 0.000 0.479 192 D N 0.853 121.286 120.400 0.056 0.000 2.368 192 D HA 0.327 4.966 4.640 -0.001 0.000 0.218 192 D C 0.151 176.466 176.300 0.025 0.000 1.112 192 D CA 0.065 54.074 54.000 0.016 0.000 0.834 192 D CB 0.031 40.835 40.800 0.006 0.000 0.953 192 D HN 0.460 nan 8.370 nan 0.000 0.505 193 L N 0.761 122.025 121.223 0.068 0.000 2.453 193 L HA 0.120 4.459 4.340 -0.001 0.000 0.261 193 L C 1.228 178.130 176.870 0.053 0.000 1.179 193 L CA -0.505 54.378 54.840 0.071 0.000 0.813 193 L CB 0.600 42.724 42.059 0.108 0.000 1.110 193 L HN -0.086 nan 8.230 nan 0.000 0.466 194 E N 0.893 121.118 120.200 0.041 0.000 2.565 194 E HA -0.179 4.171 4.350 -0.001 0.000 0.268 194 E C 0.836 177.478 176.600 0.069 0.000 1.000 194 E CA 0.161 56.582 56.400 0.035 0.000 0.964 194 E CB 0.663 30.381 29.700 0.030 0.000 0.955 194 E HN 0.511 nan 8.360 nan 0.000 0.459 195 I N 4.687 125.290 120.570 0.056 0.000 2.208 195 I HA -0.165 4.004 4.170 -0.001 0.000 0.245 195 I C 1.952 178.153 176.117 0.140 0.000 1.097 195 I CA 2.360 63.719 61.300 0.099 0.000 1.363 195 I CB -0.573 37.469 38.000 0.070 0.000 1.051 195 I HN 0.669 nan 8.210 nan 0.000 0.413 196 G N -0.844 108.009 108.800 0.089 0.000 2.418 196 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.217 196 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.217 196 G C 1.608 176.557 174.900 0.081 0.000 1.158 196 G CA 0.810 45.956 45.100 0.076 0.000 0.771 196 G HN 0.484 nan 8.290 nan 0.000 0.545 197 Q N -0.854 118.997 119.800 0.084 0.000 2.050 197 Q HA -0.112 4.227 4.340 -0.001 0.000 0.202 197 Q C 2.205 178.264 176.000 0.099 0.000 0.980 197 Q CA 1.510 57.358 55.803 0.076 0.000 0.840 197 Q CB -0.234 28.544 28.738 0.066 0.000 0.898 197 Q HN 0.725 nan 8.270 nan 0.000 0.424 198 H N 0.737 119.833 119.070 0.043 0.000 2.257 198 H HA -0.149 4.406 4.556 -0.001 0.000 0.292 198 H C 1.943 177.306 175.328 0.058 0.000 1.075 198 H CA 2.259 58.339 56.048 0.052 0.000 1.212 198 H CB 0.096 29.887 29.762 0.048 0.000 1.354 198 H HN 0.065 nan 8.280 nan 0.000 0.497 199 R N -0.733 119.823 120.500 0.092 0.000 2.140 199 R HA -0.173 4.167 4.340 -0.001 0.000 0.250 199 R C 2.402 178.697 176.300 -0.008 0.000 1.150 199 R CA 1.961 58.075 56.100 0.024 0.000 0.966 199 R CB -1.032 29.318 30.300 0.083 0.000 0.869 199 R HN 0.440 nan 8.270 nan 0.000 0.445 200 T N 1.499 116.066 114.554 0.022 0.000 2.674 200 T HA -0.097 4.252 4.350 -0.001 0.000 0.265 200 T C 1.797 176.516 174.700 0.032 0.000 1.039 200 T CA 1.118 63.236 62.100 0.029 0.000 1.150 200 T CB -0.048 68.844 68.868 0.039 0.000 0.864 200 T HN 0.139 nan 8.240 nan 0.000 0.427 201 K N 0.820 121.233 120.400 0.022 0.000 2.152 201 K HA -0.026 4.294 4.320 -0.001 0.000 0.206 201 K C 2.162 178.812 176.600 0.083 0.000 1.048 201 K CA 0.788 57.130 56.287 0.091 0.000 0.933 201 K CB -0.548 32.001 32.500 0.081 0.000 0.721 201 K HN 0.310 nan 8.250 nan 0.000 0.447 202 I N 1.256 121.770 120.570 -0.094 0.000 2.142 202 I HA -0.234 3.935 4.170 -0.001 0.000 0.240 202 I C 2.461 178.547 176.117 -0.051 0.000 1.078 202 I CA 1.305 62.528 61.300 -0.128 0.000 1.343 202 I CB -1.165 36.726 38.000 -0.183 0.000 1.046 202 I HN 0.193 nan 8.210 nan 0.000 0.405 203 E N 1.467 121.660 120.200 -0.011 0.000 2.049 203 E HA -0.290 4.060 4.350 -0.001 0.000 0.198 203 E C 2.143 178.780 176.600 0.061 0.000 1.007 203 E CA 2.043 58.453 56.400 0.017 0.000 0.809 203 E CB -0.403 29.312 29.700 0.025 0.000 0.749 203 E HN 0.486 nan 8.360 nan 0.000 0.450 204 E N -0.160 120.110 120.200 0.117 0.000 2.097 204 E HA -0.219 4.131 4.350 -0.001 0.000 0.196 204 E C 2.217 179.004 176.600 0.311 0.000 1.000 204 E CA 1.417 57.952 56.400 0.226 0.000 0.804 204 E CB -0.342 29.535 29.700 0.295 0.000 0.740 204 E HN 0.433 nan 8.360 nan 0.000 0.454 205 L N 0.503 121.808 121.223 0.136 0.000 2.056 205 L HA -0.153 4.186 4.340 -0.001 0.000 0.207 205 L C 2.576 179.406 176.870 -0.067 0.000 1.078 205 L CA 1.222 55.918 54.840 -0.241 0.000 0.749 205 L CB -0.278 41.349 42.059 -0.720 0.000 0.901 205 L HN 0.198 nan 8.230 nan 0.000 0.433 206 R N -0.564 119.914 120.500 -0.036 0.000 2.117 206 R HA -0.212 4.127 4.340 -0.001 0.000 0.243 206 R C 2.192 178.520 176.300 0.047 0.000 1.143 206 R CA 1.371 57.463 56.100 -0.012 0.000 0.968 206 R CB -0.225 30.066 30.300 -0.014 0.000 0.863 206 R HN 0.532 nan 8.270 nan 0.000 0.444 207 Q N -0.266 119.584 119.800 0.083 0.000 2.020 207 Q HA -0.164 4.175 4.340 -0.001 0.000 0.202 207 Q C 2.078 178.135 176.000 0.095 0.000 0.982 207 Q CA 1.450 57.292 55.803 0.066 0.000 0.838 207 Q CB -0.568 28.192 28.738 0.037 0.000 0.899 207 Q HN 0.603 nan 8.270 nan 0.000 0.423 208 H N 0.007 119.136 119.070 0.099 0.000 2.289 208 H HA -0.154 4.401 4.556 -0.001 0.000 0.296 208 H C 2.158 177.612 175.328 0.210 0.000 1.091 208 H CA 1.272 57.421 56.048 0.167 0.000 1.274 208 H CB -0.008 29.811 29.762 0.095 0.000 1.364 208 H HN 0.108 nan 8.280 nan 0.000 0.490 209 L N 0.676 122.025 121.223 0.210 0.000 1.990 209 L HA -0.184 4.156 4.340 -0.001 0.000 0.213 209 L C 2.611 179.608 176.870 0.211 0.000 1.072 209 L CA 1.128 56.053 54.840 0.143 0.000 0.755 209 L CB -1.281 40.788 42.059 0.016 0.000 0.889 209 L HN 0.229 nan 8.230 nan 0.000 0.432 210 L N -0.934 120.372 121.223 0.138 0.000 2.551 210 L HA -0.157 4.183 4.340 -0.001 0.000 0.230 210 L C 2.117 179.061 176.870 0.122 0.000 1.163 210 L CA 1.354 56.254 54.840 0.100 0.000 0.826 210 L CB -0.531 41.559 42.059 0.052 0.000 0.943 210 L HN 0.064 nan 8.230 nan 0.000 0.452 211 R N -1.699 118.925 120.500 0.206 0.000 2.300 211 R HA 0.087 4.426 4.340 -0.001 0.000 0.199 211 R C 1.107 177.431 176.300 0.040 0.000 0.920 211 R CA 0.534 56.690 56.100 0.093 0.000 1.046 211 R CB -0.161 30.166 30.300 0.044 0.000 0.984 211 R HN 0.512 nan 8.270 nan 0.000 0.493 212 W N -1.389 119.938 121.300 0.045 0.000 2.870 212 W HA 0.310 4.969 4.660 -0.001 0.000 0.358 212 W C 0.449 177.004 176.519 0.059 0.000 1.043 212 W CA 0.447 57.833 57.345 0.068 0.000 1.692 212 W CB 1.262 30.784 29.460 0.103 0.000 1.100 212 W HN 0.310 nan 8.180 nan 0.000 0.557 213 G N 0.689 109.618 108.800 0.216 0.000 2.391 213 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.204 213 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.204 213 G C 0.420 175.364 174.900 0.073 0.000 1.012 213 G CA -0.299 44.875 45.100 0.123 0.000 0.651 213 G HN -0.003 nan 8.290 nan 0.000 0.494 214 L N 0.991 122.262 121.223 0.080 0.000 2.473 214 L HA 0.479 4.819 4.340 -0.001 0.000 0.280 214 L C 0.947 177.802 176.870 -0.024 0.000 1.266 214 L CA 1.075 55.908 54.840 -0.012 0.000 0.824 214 L CB -0.151 41.890 42.059 -0.030 0.000 1.091 214 L HN 0.347 nan 8.230 nan 0.000 0.534 232 Y N 2.664 122.943 120.300 -0.036 0.000 2.852 232 Y HA 0.307 4.857 4.550 -0.001 0.000 0.343 232 Y C 0.497 176.385 175.900 -0.019 0.000 1.280 232 Y CA 0.455 58.542 58.100 -0.021 0.000 1.604 232 Y CB 0.201 38.645 38.460 -0.026 0.000 1.216 232 Y HN 0.375 nan 8.280 nan 0.000 0.541 233 E N 5.546 125.699 120.200 -0.077 0.000 2.102 233 E HA 0.455 4.804 4.350 -0.001 0.000 0.263 233 E C -1.468 174.891 176.600 -0.402 0.000 0.894 233 E CA -0.392 55.899 56.400 -0.181 0.000 0.746 233 E CB 0.431 30.088 29.700 -0.071 0.000 1.129 233 E HN 0.570 nan 8.360 nan 0.000 0.416 234 L N 3.608 124.534 121.223 -0.495 0.000 2.334 234 L HA 0.482 4.822 4.340 -0.001 0.000 0.273 234 L C -0.293 176.117 176.870 -0.766 0.000 1.013 234 L CA -0.879 53.669 54.840 -0.488 0.000 0.816 234 L CB 1.588 43.503 42.059 -0.240 0.000 1.278 234 L HN 0.545 nan 8.230 nan 0.000 0.431 235 H N 1.673 120.540 119.070 -0.338 0.000 2.423 235 H HA 0.202 4.758 4.556 -0.001 0.000 0.237 235 H C -2.191 172.691 175.328 -0.742 0.000 1.391 235 H CA -1.576 54.222 56.048 -0.416 0.000 1.453 235 H CB 1.052 30.654 29.762 -0.268 0.000 1.484 235 H HN 0.349 nan 8.280 nan 0.000 0.505 236 P HA -0.226 nan 4.420 nan 0.000 0.202 236 P C 1.717 178.571 177.300 -0.743 0.000 1.149 236 P CA 1.546 63.782 63.100 -1.440 0.000 0.931 236 P CB 0.150 31.347 31.700 -0.839 0.000 0.762 237 D N 0.347 120.524 120.400 -0.371 0.000 3.248 237 D HA -0.287 4.353 4.640 -0.001 0.000 0.190 237 D C 0.704 176.926 176.300 -0.130 0.000 1.167 237 D CA 1.778 55.671 54.000 -0.179 0.000 0.914 237 D CB -0.859 39.864 40.800 -0.128 0.000 0.880 237 D HN 0.279 nan 8.370 nan 0.000 0.498 238 K N -0.243 120.044 120.400 -0.190 0.000 2.862 238 K HA 0.080 4.399 4.320 -0.001 0.000 0.229 238 K C -0.543 176.080 176.600 0.040 0.000 1.107 238 K CA -0.421 55.823 56.287 -0.072 0.000 1.222 238 K CB 0.147 32.608 32.500 -0.065 0.000 1.067 238 K HN 0.186 nan 8.250 nan 0.000 0.464 239 W N 0.748 122.060 121.300 0.020 0.000 2.520 239 W HA 0.290 4.949 4.660 -0.001 0.000 0.323 239 W C 0.539 177.073 176.519 0.026 0.000 1.062 239 W CA -0.800 56.562 57.345 0.028 0.000 1.215 239 W CB 1.201 30.671 29.460 0.016 0.000 1.340 239 W HN 0.108 nan 8.180 nan 0.000 0.516 240 T N -2.485 112.230 114.554 0.268 0.000 2.627 240 T HA 0.394 4.744 4.350 -0.001 0.000 0.294 240 T C 0.887 175.666 174.700 0.132 0.000 1.230 240 T CA -0.140 62.060 62.100 0.167 0.000 1.084 240 T CB 0.323 69.263 68.868 0.120 0.000 1.693 240 T HN 0.282 nan 8.240 nan 0.000 0.465 241 V N 0.054 120.033 119.914 0.109 0.000 2.230 241 V HA 0.110 4.229 4.120 -0.001 0.000 0.156 241 V C 1.071 177.222 176.094 0.095 0.000 0.794 241 V CA 2.358 64.720 62.300 0.104 0.000 1.101 241 V CB -1.546 30.333 31.823 0.094 0.000 0.693 241 V HN 1.812 nan 8.190 nan 0.000 0.483 242 Q N -2.335 117.522 119.800 0.095 0.000 2.269 242 Q HA 0.014 4.354 4.340 -0.001 0.000 0.263 242 Q C -2.682 173.393 176.000 0.125 0.000 0.736 242 Q CA 0.308 56.167 55.803 0.094 0.000 1.291 242 Q CB -2.724 26.053 28.738 0.065 0.000 0.998 242 Q HN 0.745 nan 8.270 nan 0.000 0.855 243 P HA -0.004 nan 4.420 nan 0.000 0.257 243 P C 0.168 177.557 177.300 0.149 0.000 1.162 243 P CA 0.602 63.771 63.100 0.115 0.000 0.762 243 P CB 0.253 31.989 31.700 0.060 0.000 0.753 244 I N 2.593 123.301 120.570 0.231 0.000 2.906 244 I HA -0.084 4.085 4.170 -0.001 0.000 0.302 244 I C 0.487 176.704 176.117 0.166 0.000 1.220 244 I CA 0.397 61.851 61.300 0.256 0.000 1.441 244 I CB -0.054 38.202 38.000 0.426 0.000 1.336 244 I HN 0.048 nan 8.210 nan 0.000 0.565 245 V N 8.051 128.046 119.914 0.136 0.000 2.370 245 V HA 0.306 4.425 4.120 -0.001 0.000 0.283 245 V C 0.174 176.335 176.094 0.112 0.000 1.023 245 V CA -0.567 61.795 62.300 0.104 0.000 0.857 245 V CB 1.521 33.394 31.823 0.083 0.000 0.985 245 V HN 0.442 nan 8.190 nan 0.000 0.443 246 L N 7.998 129.289 121.223 0.113 0.000 2.265 246 L HA 0.414 4.753 4.340 -0.001 0.000 0.288 246 L C -1.889 175.078 176.870 0.161 0.000 1.058 246 L CA -1.597 53.329 54.840 0.143 0.000 0.809 246 L CB 1.235 43.370 42.059 0.128 0.000 1.179 246 L HN 0.456 nan 8.230 nan 0.000 0.429 247 P HA -0.051 nan 4.420 nan 0.000 0.263 247 P C -0.797 176.618 177.300 0.190 0.000 1.168 247 P CA 0.344 63.522 63.100 0.130 0.000 0.759 247 P CB 0.399 32.139 31.700 0.066 0.000 0.782 248 E N 2.613 122.869 120.200 0.092 0.000 2.222 248 E HA 0.573 4.922 4.350 -0.001 0.000 0.272 248 E C -0.193 176.400 176.600 -0.012 0.000 0.982 248 E CA -0.813 55.651 56.400 0.107 0.000 0.842 248 E CB 1.235 30.978 29.700 0.071 0.000 1.144 248 E HN 0.401 nan 8.360 nan 0.000 0.397 249 K N 0.175 120.576 120.400 0.001 0.000 2.976 249 K HA 0.095 4.414 4.320 -0.001 0.000 0.326 249 K C -2.230 174.317 176.600 -0.088 0.000 1.180 249 K CA -1.002 55.194 56.287 -0.151 0.000 0.936 249 K CB 0.143 32.388 32.500 -0.426 0.000 1.355 249 K HN 0.397 nan 8.250 nan 0.000 0.388 250 D N 1.313 121.668 120.400 -0.076 0.000 2.256 250 D HA 0.561 5.201 4.640 -0.001 0.000 0.250 250 D C -0.571 175.670 176.300 -0.098 0.000 1.093 250 D CA 0.067 54.059 54.000 -0.014 0.000 0.882 250 D CB 1.612 42.415 40.800 0.005 0.000 1.185 250 D HN 0.768 nan 8.370 nan 0.000 0.437 251 S N 0.123 115.820 115.700 -0.004 0.000 3.099 251 S HA -0.055 4.414 4.470 -0.001 0.000 0.855 251 S C -1.671 172.803 174.600 -0.211 0.000 1.015 251 S CA -0.487 57.696 58.200 -0.029 0.000 1.280 251 S CB -0.641 62.513 63.200 -0.077 0.000 0.907 251 S HN 0.611 nan 8.310 nan 0.000 0.246 252 W N 1.770 123.072 121.300 0.003 0.000 3.097 252 W HA 0.340 4.999 4.660 -0.001 0.000 0.325 252 W C 0.108 176.630 176.519 0.005 0.000 1.056 252 W CA -0.634 56.714 57.345 0.005 0.000 1.254 252 W CB 1.270 30.733 29.460 0.005 0.000 1.202 252 W HN 0.647 nan 8.180 nan 0.000 0.400 253 T N 1.503 116.161 114.554 0.173 0.000 2.795 253 T HA 0.010 4.360 4.350 -0.001 0.000 0.314 253 T C 1.367 176.165 174.700 0.163 0.000 1.069 253 T CA 0.066 62.243 62.100 0.128 0.000 1.071 253 T CB 1.071 69.981 68.868 0.070 0.000 0.988 253 T HN 0.263 nan 8.240 nan 0.000 0.543 254 V N 2.751 122.729 119.914 0.106 0.000 2.252 254 V HA -0.246 3.873 4.120 -0.001 0.000 0.249 254 V C 2.638 178.795 176.094 0.103 0.000 1.056 254 V CA 1.953 64.307 62.300 0.090 0.000 1.022 254 V CB -0.847 31.011 31.823 0.058 0.000 0.641 254 V HN 0.843 nan 8.190 nan 0.000 0.445 255 N N 0.654 119.408 118.700 0.090 0.000 2.036 255 N HA -0.279 4.461 4.740 -0.001 0.000 0.199 255 N C 1.519 177.109 175.510 0.133 0.000 1.036 255 N CA 2.514 55.617 53.050 0.088 0.000 0.870 255 N CB -0.247 38.276 38.487 0.061 0.000 1.055 255 N HN 0.588 nan 8.380 nan 0.000 0.436 256 D N 0.643 121.155 120.400 0.187 0.000 2.123 256 D HA -0.113 4.526 4.640 -0.001 0.000 0.196 256 D C 2.071 178.611 176.300 0.400 0.000 0.992 256 D CA 0.885 55.072 54.000 0.311 0.000 0.833 256 D CB -0.455 40.577 40.800 0.386 0.000 0.954 256 D HN 0.469 nan 8.370 nan 0.000 0.455 257 I N 0.705 121.462 120.570 0.312 0.000 2.252 257 I HA -0.245 3.924 4.170 -0.001 0.000 0.245 257 I C 2.423 178.584 176.117 0.073 0.000 1.102 257 I CA 0.888 62.250 61.300 0.104 0.000 1.385 257 I CB -0.358 37.648 38.000 0.011 0.000 1.064 257 I HN -0.010 nan 8.210 nan 0.000 0.414 258 Q N 1.423 121.278 119.800 0.092 0.000 1.956 258 Q HA -0.266 4.074 4.340 -0.001 0.000 0.208 258 Q C 2.226 178.287 176.000 0.101 0.000 0.998 258 Q CA 1.679 57.529 55.803 0.078 0.000 0.855 258 Q CB -0.437 28.346 28.738 0.074 0.000 0.928 258 Q HN 0.472 nan 8.270 nan 0.000 0.418 259 K N 0.381 120.855 120.400 0.124 0.000 2.160 259 K HA -0.154 4.166 4.320 -0.001 0.000 0.206 259 K C 2.106 178.804 176.600 0.163 0.000 1.047 259 K CA 0.782 57.154 56.287 0.142 0.000 0.930 259 K CB -0.164 32.412 32.500 0.128 0.000 0.720 259 K HN 0.176 nan 8.250 nan 0.000 0.450 260 L N 0.880 122.203 121.223 0.167 0.000 1.988 260 L HA -0.127 4.213 4.340 -0.001 0.000 0.207 260 L C 2.334 179.242 176.870 0.063 0.000 1.071 260 L CA 1.480 56.401 54.840 0.134 0.000 0.744 260 L CB -1.018 41.080 42.059 0.065 0.000 0.893 260 L HN 0.072 nan 8.230 nan 0.000 0.433 261 V N 0.617 120.543 119.914 0.021 0.000 2.252 261 V HA -0.223 3.896 4.120 -0.001 0.000 0.249 261 V C 2.535 178.641 176.094 0.021 0.000 1.056 261 V CA 2.301 64.599 62.300 -0.004 0.000 1.022 261 V CB -1.192 30.620 31.823 -0.017 0.000 0.641 261 V HN 0.590 nan 8.190 nan 0.000 0.445 262 G N -0.414 108.428 108.800 0.070 0.000 2.649 262 G HA2 -0.471 3.488 3.960 -0.001 0.000 0.220 262 G HA3 -0.471 3.488 3.960 -0.001 0.000 0.220 262 G C 1.670 176.627 174.900 0.095 0.000 1.189 262 G CA 1.537 46.711 45.100 0.123 0.000 0.777 262 G HN 0.616 nan 8.290 nan 0.000 0.602 263 K N -0.185 120.322 120.400 0.178 0.000 2.097 263 K HA 0.059 4.378 4.320 -0.001 0.000 0.206 263 K C 2.643 179.305 176.600 0.103 0.000 1.049 263 K CA 0.905 57.314 56.287 0.203 0.000 0.933 263 K CB -0.244 32.400 32.500 0.240 0.000 0.717 263 K HN 0.371 nan 8.250 nan 0.000 0.442 264 L N 1.291 122.545 121.223 0.051 0.000 2.017 264 L HA -0.236 4.103 4.340 -0.001 0.000 0.208 264 L C 2.517 179.337 176.870 -0.083 0.000 1.073 264 L CA 1.434 56.275 54.840 0.003 0.000 0.745 264 L CB -0.708 41.337 42.059 -0.024 0.000 0.894 264 L HN 0.420 nan 8.230 nan 0.000 0.432 265 N N -0.256 118.373 118.700 -0.119 0.000 2.036 265 N HA -0.327 4.413 4.740 -0.001 0.000 0.199 265 N C 1.910 177.213 175.510 -0.345 0.000 1.036 265 N CA 2.514 55.442 53.050 -0.204 0.000 0.870 265 N CB -0.362 38.019 38.487 -0.178 0.000 1.055 265 N HN 0.452 nan 8.380 nan 0.000 0.436 266 W N 1.757 122.634 121.300 -0.705 0.000 2.318 266 W HA -0.187 4.473 4.660 -0.001 0.000 0.313 266 W C 2.490 178.684 176.519 -0.542 0.000 1.221 266 W CA 2.679 59.472 57.345 -0.919 0.000 1.266 266 W CB -0.695 27.937 29.460 -1.380 0.000 1.150 266 W HN 0.230 nan 8.180 nan 0.000 0.496 267 A N 0.615 123.156 122.820 -0.465 0.000 1.883 267 A HA -0.125 4.195 4.320 -0.001 0.000 0.217 267 A C 1.633 178.892 177.584 -0.542 0.000 1.186 267 A CA 1.687 53.338 52.037 -0.643 0.000 0.624 267 A CB -1.654 17.325 19.000 -0.036 0.000 0.822 267 A HN 0.371 nan 8.150 nan 0.000 0.444 268 S N -2.189 113.295 115.700 -0.361 0.000 2.584 268 S HA 0.404 4.873 4.470 -0.001 0.000 0.270 268 S C 0.452 174.774 174.600 -0.462 0.000 1.346 268 S CA 0.487 58.507 58.200 -0.300 0.000 1.018 268 S CB 1.404 64.478 63.200 -0.210 0.000 0.899 268 S HN 0.607 nan 8.310 nan 0.000 0.542 269 Q N -0.816 118.756 119.800 -0.381 0.000 7.550 269 Q HA -0.192 4.148 4.340 -0.001 0.000 0.353 269 Q C 0.982 176.729 176.000 -0.421 0.000 1.261 269 Q CA 1.279 56.814 55.803 -0.446 0.000 0.522 269 Q CB -1.435 26.885 28.738 -0.696 0.000 0.181 269 Q HN 0.844 nan 8.270 nan 0.000 0.868 270 I N -0.937 119.308 120.570 -0.542 0.000 3.339 270 I HA 0.107 4.277 4.170 -0.001 0.000 0.285 270 I C -0.190 175.618 176.117 -0.516 0.000 1.201 270 I CA 0.425 61.422 61.300 -0.505 0.000 1.434 270 I CB 0.648 38.298 38.000 -0.582 0.000 1.152 270 I HN 0.122 nan 8.210 nan 0.000 0.443 271 Y N 3.790 123.927 120.300 -0.272 0.000 2.385 271 Y HA 0.436 4.985 4.550 -0.001 0.000 0.341 271 Y C -2.309 173.506 175.900 -0.142 0.000 0.965 271 Y CA -2.815 55.180 58.100 -0.174 0.000 1.180 271 Y CB 0.669 39.027 38.460 -0.169 0.000 1.139 271 Y HN 0.078 nan 8.280 nan 0.000 0.502 272 P HA 0.172 nan 4.420 nan 0.000 0.276 272 P C 0.762 178.082 177.300 0.034 0.000 1.243 272 P CA 0.642 63.762 63.100 0.034 0.000 0.768 272 P CB 1.119 32.856 31.700 0.062 0.000 0.856 273 G N 2.767 111.565 108.800 -0.004 0.000 2.238 273 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.217 273 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.217 273 G C 0.295 175.174 174.900 -0.035 0.000 0.996 273 G CA -0.470 44.620 45.100 -0.016 0.000 0.632 273 G HN 0.411 nan 8.290 nan 0.000 0.503 274 I N 0.877 121.424 120.570 -0.037 0.000 3.411 274 I HA 0.179 4.348 4.170 -0.001 0.000 0.291 274 I C 0.684 176.764 176.117 -0.062 0.000 1.273 274 I CA 0.817 62.083 61.300 -0.056 0.000 1.366 274 I CB -0.165 37.793 38.000 -0.069 0.000 1.327 274 I HN 0.281 nan 8.210 nan 0.000 0.596 275 K N 2.179 122.539 120.400 -0.067 0.000 2.569 275 K HA 0.452 4.771 4.320 -0.001 0.000 0.259 275 K C -0.208 176.350 176.600 -0.070 0.000 0.932 275 K CA -0.440 55.809 56.287 -0.065 0.000 0.833 275 K CB 2.487 34.952 32.500 -0.058 0.000 1.340 275 K HN 0.326 nan 8.250 nan 0.000 0.429 276 V N 1.515 121.387 119.914 -0.070 0.000 3.219 276 V HA 0.023 4.143 4.120 -0.001 0.000 0.214 276 V C 2.008 178.061 176.094 -0.068 0.000 1.433 276 V CA 0.759 63.016 62.300 -0.072 0.000 1.301 276 V CB 0.398 32.177 31.823 -0.074 0.000 1.160 276 V HN 0.817 nan 8.190 nan 0.000 0.505 277 R N -0.038 120.426 120.500 -0.060 0.000 2.139 277 R HA -0.219 4.120 4.340 -0.001 0.000 0.243 277 R C 2.126 178.394 176.300 -0.054 0.000 1.145 277 R CA 2.252 58.321 56.100 -0.053 0.000 0.976 277 R CB -0.139 30.133 30.300 -0.046 0.000 0.866 277 R HN 0.535 nan 8.270 nan 0.000 0.449 278 Q N 0.607 120.372 119.800 -0.058 0.000 1.993 278 Q HA -0.199 4.141 4.340 -0.001 0.000 0.202 278 Q C 2.155 178.110 176.000 -0.075 0.000 0.984 278 Q CA 1.180 56.946 55.803 -0.061 0.000 0.837 278 Q CB -0.546 28.155 28.738 -0.061 0.000 0.902 278 Q HN 0.372 nan 8.270 nan 0.000 0.423 279 L N 0.639 121.806 121.223 -0.093 0.000 2.137 279 L HA -0.256 4.083 4.340 -0.001 0.000 0.213 279 L C 2.408 179.218 176.870 -0.100 0.000 1.085 279 L CA 1.543 56.310 54.840 -0.122 0.000 0.760 279 L CB -0.911 41.063 42.059 -0.141 0.000 0.893 279 L HN 0.384 nan 8.230 nan 0.000 0.434 280 C N 0.405 119.661 119.300 -0.075 0.000 2.455 280 C HA -0.194 4.265 4.460 -0.001 0.000 0.281 280 C C 2.717 177.680 174.990 -0.046 0.000 1.237 280 C CA 1.006 59.990 59.018 -0.056 0.000 1.726 280 C CB -0.629 27.083 27.740 -0.047 0.000 2.068 280 C HN 0.460 nan 8.230 nan 0.000 0.466 281 K N 0.077 120.451 120.400 -0.042 0.000 2.448 281 K HA -0.222 4.098 4.320 -0.001 0.000 0.200 281 K C 1.528 178.108 176.600 -0.033 0.000 1.045 281 K CA 1.130 57.397 56.287 -0.033 0.000 0.933 281 K CB -0.334 32.147 32.500 -0.032 0.000 0.755 281 K HN 0.558 nan 8.250 nan 0.000 0.481 282 L N 0.435 121.631 121.223 -0.045 0.000 2.131 282 L HA -0.122 4.218 4.340 -0.001 0.000 0.210 282 L C 0.990 177.845 176.870 -0.024 0.000 1.092 282 L CA 0.762 55.577 54.840 -0.042 0.000 0.759 282 L CB -0.067 41.950 42.059 -0.070 0.000 0.903 282 L HN 0.114 nan 8.230 nan 0.000 0.435 283 L N -0.314 120.895 121.223 -0.024 0.000 2.343 283 L HA 0.468 4.807 4.340 -0.001 0.000 0.275 283 L C -0.474 176.391 176.870 -0.009 0.000 1.056 283 L CA -0.317 54.517 54.840 -0.010 0.000 0.804 283 L CB 1.192 43.246 42.059 -0.008 0.000 1.203 283 L HN 0.117 nan 8.230 nan 0.000 0.440 284 R N 2.261 122.759 120.500 -0.003 0.000 6.815 284 R HA 0.351 4.690 4.340 -0.001 0.000 0.270 284 R C -0.923 175.378 176.300 0.001 0.000 0.799 284 R CA -0.026 56.072 56.100 -0.003 0.000 1.714 284 R CB 0.330 30.625 30.300 -0.007 0.000 1.269 284 R HN 0.952 nan 8.270 nan 0.000 0.811 285 G N 0.995 109.797 108.800 0.003 0.000 2.697 285 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.686 285 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.686 285 G C -0.045 174.859 174.900 0.008 0.000 1.179 285 G CA -0.371 44.732 45.100 0.005 0.000 0.765 285 G HN 0.768 nan 8.290 nan 0.000 0.649 286 T N -0.338 114.221 114.554 0.008 0.000 4.508 286 T HA 0.423 4.773 4.350 -0.001 0.000 0.232 286 T C 0.772 175.479 174.700 0.012 0.000 1.027 286 T CA 0.261 62.367 62.100 0.011 0.000 0.999 286 T CB -0.436 68.438 68.868 0.010 0.000 1.402 286 T HN 0.678 nan 8.240 nan 0.000 1.003 287 K N 1.284 121.692 120.400 0.014 0.000 2.219 287 K HA 0.571 4.891 4.320 -0.001 0.000 0.258 287 K C 0.582 177.193 176.600 0.018 0.000 1.008 287 K CA -0.727 55.570 56.287 0.016 0.000 0.928 287 K CB 0.597 33.107 32.500 0.018 0.000 0.983 287 K HN 0.484 nan 8.250 nan 0.000 0.484 288 A N 2.106 124.937 122.820 0.018 0.000 2.462 288 A HA 0.103 4.422 4.320 -0.001 0.000 0.243 288 A C 1.300 178.898 177.584 0.024 0.000 1.076 288 A CA -0.339 51.709 52.037 0.018 0.000 0.773 288 A CB -0.055 18.954 19.000 0.016 0.000 1.010 288 A HN 0.794 nan 8.150 nan 0.000 0.493 289 L N 1.690 122.927 121.223 0.024 0.000 1.989 289 L HA -0.151 4.188 4.340 -0.001 0.000 0.211 289 L C 2.503 179.393 176.870 0.033 0.000 1.071 289 L CA 1.983 56.841 54.840 0.030 0.000 0.749 289 L CB -0.723 41.352 42.059 0.027 0.000 0.890 289 L HN 0.920 nan 8.230 nan 0.000 0.431 290 T N -2.521 112.047 114.554 0.024 0.000 3.509 290 T HA -0.014 4.335 4.350 -0.001 0.000 0.250 290 T C 0.353 175.066 174.700 0.023 0.000 1.076 290 T CA -0.143 61.969 62.100 0.020 0.000 0.966 290 T CB -0.583 68.292 68.868 0.012 0.000 1.046 290 T HN 0.275 nan 8.240 nan 0.000 0.591 291 E N 1.769 121.988 120.200 0.032 0.000 2.073 291 E HA 0.412 4.761 4.350 -0.001 0.000 0.269 291 E C -0.383 176.244 176.600 0.046 0.000 0.917 291 E CA -0.876 55.544 56.400 0.032 0.000 0.757 291 E CB 1.089 30.806 29.700 0.029 0.000 1.111 291 E HN 0.273 nan 8.360 nan 0.000 0.410 292 V N 5.505 125.445 119.914 0.043 0.000 2.673 292 V HA 0.141 4.261 4.120 -0.001 0.000 0.303 292 V C 0.605 176.739 176.094 0.066 0.000 1.046 292 V CA 0.071 62.406 62.300 0.059 0.000 1.126 292 V CB -0.312 31.536 31.823 0.041 0.000 0.934 292 V HN 0.636 nan 8.190 nan 0.000 0.487 293 I N 1.760 122.386 120.570 0.093 0.000 2.656 293 I HA 0.697 4.866 4.170 -0.001 0.000 0.292 293 I C -2.637 173.528 176.117 0.080 0.000 1.144 293 I CA -2.481 58.863 61.300 0.073 0.000 1.038 293 I CB 2.289 40.322 38.000 0.056 0.000 1.244 293 I HN 0.414 nan 8.210 nan 0.000 0.420 294 P HA 0.053 nan 4.420 nan 0.000 0.269 294 P C -1.134 176.185 177.300 0.032 0.000 1.185 294 P CA 0.294 63.419 63.100 0.043 0.000 0.769 294 P CB 0.175 31.890 31.700 0.024 0.000 0.809 295 L N -0.335 120.904 121.223 0.027 0.000 2.372 295 L HA 0.485 4.824 4.340 -0.001 0.000 0.273 295 L C 0.601 177.460 176.870 -0.019 0.000 0.989 295 L CA -0.932 53.904 54.840 -0.008 0.000 0.841 295 L CB 1.221 43.294 42.059 0.023 0.000 1.225 295 L HN 0.288 nan 8.230 nan 0.000 0.414 296 T N -2.087 112.444 114.554 -0.039 0.000 2.919 296 T HA 0.236 4.585 4.350 -0.001 0.000 0.302 296 T C 0.522 175.197 174.700 -0.042 0.000 1.031 296 T CA -0.275 61.805 62.100 -0.034 0.000 1.127 296 T CB 1.502 70.348 68.868 -0.036 0.000 0.952 296 T HN 0.695 nan 8.240 nan 0.000 0.540 297 E N 1.026 121.209 120.200 -0.028 0.000 2.419 297 E HA 0.138 4.488 4.350 -0.001 0.000 0.190 297 E C 0.907 177.489 176.600 -0.030 0.000 1.040 297 E CA -0.109 56.276 56.400 -0.025 0.000 0.900 297 E CB 0.299 29.993 29.700 -0.010 0.000 1.054 297 E HN 0.782 nan 8.360 nan 0.000 0.462 298 E N -0.592 119.586 120.200 -0.037 0.000 2.175 298 E HA 0.135 4.484 4.350 -0.001 0.000 0.195 298 E C 1.817 178.387 176.600 -0.051 0.000 0.934 298 E CA 0.855 57.232 56.400 -0.038 0.000 0.870 298 E CB -0.788 28.892 29.700 -0.034 0.000 0.838 298 E HN 0.137 nan 8.360 nan 0.000 0.474 299 A N 1.131 123.913 122.820 -0.063 0.000 2.139 299 A HA -0.237 4.083 4.320 -0.001 0.000 0.221 299 A C 1.982 179.504 177.584 -0.102 0.000 1.159 299 A CA 1.756 53.740 52.037 -0.089 0.000 0.662 299 A CB -0.594 18.343 19.000 -0.104 0.000 0.796 299 A HN 0.203 nan 8.150 nan 0.000 0.463 300 E N -0.815 119.339 120.200 -0.078 0.000 2.285 300 E HA 0.030 4.379 4.350 -0.001 0.000 0.194 300 E C 1.671 178.243 176.600 -0.047 0.000 0.997 300 E CA 0.405 56.767 56.400 -0.063 0.000 0.845 300 E CB -0.149 29.531 29.700 -0.034 0.000 0.782 300 E HN 0.644 nan 8.360 nan 0.000 0.491 301 L N 0.147 121.342 121.223 -0.047 0.000 2.127 301 L HA -0.057 4.282 4.340 -0.001 0.000 0.203 301 L C 2.155 178.998 176.870 -0.046 0.000 1.080 301 L CA 0.983 55.800 54.840 -0.039 0.000 0.768 301 L CB -0.146 41.892 42.059 -0.035 0.000 0.924 301 L HN 0.104 nan 8.230 nan 0.000 0.444 302 E N 0.099 120.265 120.200 -0.057 0.000 2.013 302 E HA -0.287 4.063 4.350 -0.001 0.000 0.202 302 E C 2.223 178.786 176.600 -0.062 0.000 1.018 302 E CA 1.575 57.937 56.400 -0.062 0.000 0.834 302 E CB -0.367 29.289 29.700 -0.073 0.000 0.770 302 E HN 0.305 nan 8.360 nan 0.000 0.459 303 L N 0.453 121.630 121.223 -0.076 0.000 2.113 303 L HA -0.402 3.937 4.340 -0.001 0.000 0.237 303 L C 2.530 179.380 176.870 -0.033 0.000 1.113 303 L CA 1.978 56.780 54.840 -0.063 0.000 0.837 303 L CB -0.573 41.442 42.059 -0.074 0.000 0.929 303 L HN 0.250 nan 8.230 nan 0.000 0.449 304 A N -0.812 121.990 122.820 -0.029 0.000 1.835 304 A HA -0.257 4.062 4.320 -0.001 0.000 0.215 304 A C 2.048 179.614 177.584 -0.030 0.000 1.199 304 A CA 2.074 54.100 52.037 -0.019 0.000 0.615 304 A CB -0.670 18.320 19.000 -0.016 0.000 0.838 304 A HN 0.560 nan 8.150 nan 0.000 0.444 305 E N -0.302 119.875 120.200 -0.038 0.000 2.274 305 E HA -0.104 4.246 4.350 -0.001 0.000 0.194 305 E C 1.836 178.399 176.600 -0.062 0.000 0.996 305 E CA 0.846 57.219 56.400 -0.046 0.000 0.840 305 E CB -0.209 29.465 29.700 -0.043 0.000 0.772 305 E HN 0.725 nan 8.360 nan 0.000 0.491 306 N N 0.453 119.116 118.700 -0.062 0.000 2.058 306 N HA -0.131 4.608 4.740 -0.001 0.000 0.191 306 N C 1.825 177.283 175.510 -0.087 0.000 1.037 306 N CA 0.629 53.632 53.050 -0.078 0.000 0.848 306 N CB 0.032 38.483 38.487 -0.061 0.000 1.021 306 N HN -0.007 nan 8.380 nan 0.000 0.422 307 R N 1.268 121.738 120.500 -0.050 0.000 2.112 307 R HA -0.233 4.107 4.340 -0.001 0.000 0.242 307 R C 2.068 178.334 176.300 -0.056 0.000 1.137 307 R CA 1.604 57.683 56.100 -0.035 0.000 0.944 307 R CB -0.335 29.962 30.300 -0.005 0.000 0.857 307 R HN 0.382 nan 8.270 nan 0.000 0.435 308 E N 0.399 120.568 120.200 -0.053 0.000 2.028 308 E HA -0.271 4.079 4.350 -0.001 0.000 0.217 308 E C 1.952 178.495 176.600 -0.095 0.000 1.039 308 E CA 2.315 58.681 56.400 -0.058 0.000 0.882 308 E CB -0.252 29.417 29.700 -0.051 0.000 0.794 308 E HN 0.310 nan 8.360 nan 0.000 0.488 309 I N 0.736 121.231 120.570 -0.126 0.000 2.248 309 I HA -0.283 3.886 4.170 -0.001 0.000 0.248 309 I C 2.437 178.353 176.117 -0.335 0.000 1.107 309 I CA 0.493 61.677 61.300 -0.193 0.000 1.373 309 I CB -0.331 37.544 38.000 -0.207 0.000 1.055 309 I HN 0.252 nan 8.210 nan 0.000 0.418 310 L N 1.364 122.395 121.223 -0.319 0.000 2.447 310 L HA -0.189 4.150 4.340 -0.001 0.000 0.225 310 L C 2.346 179.064 176.870 -0.253 0.000 1.148 310 L CA 1.738 56.339 54.840 -0.397 0.000 0.808 310 L CB -0.959 40.999 42.059 -0.169 0.000 0.928 310 L HN 0.451 nan 8.230 nan 0.000 0.448 311 K N -1.755 118.555 120.400 -0.150 0.000 2.361 311 K HA 0.104 4.423 4.320 -0.001 0.000 0.194 311 K C 0.218 176.800 176.600 -0.030 0.000 1.032 311 K CA -0.187 56.071 56.287 -0.049 0.000 1.048 311 K CB 0.235 32.723 32.500 -0.020 0.000 0.842 311 K HN 0.119 nan 8.250 nan 0.000 0.526 312 E N 2.495 122.646 120.200 -0.082 0.000 2.371 312 E HA 0.243 4.593 4.350 -0.001 0.000 0.257 312 E C -2.309 174.339 176.600 0.081 0.000 1.134 312 E CA -2.461 53.930 56.400 -0.014 0.000 0.919 312 E CB -0.206 29.471 29.700 -0.039 0.000 1.025 312 E HN 0.004 nan 8.360 nan 0.000 0.438 313 P HA 0.017 nan 4.420 nan 0.000 0.270 313 P C -0.451 177.000 177.300 0.251 0.000 1.223 313 P CA -0.271 62.928 63.100 0.165 0.000 0.785 313 P CB 0.392 32.153 31.700 0.103 0.000 0.923 314 V N 2.439 122.502 119.914 0.249 0.000 2.493 314 V HA -0.066 4.054 4.120 -0.001 0.000 0.292 314 V C 0.773 176.940 176.094 0.122 0.000 1.016 314 V CA 0.263 62.671 62.300 0.180 0.000 1.097 314 V CB -1.068 30.722 31.823 -0.054 0.000 0.947 314 V HN 0.544 nan 8.190 nan 0.000 0.479 315 H N 4.071 123.175 119.070 0.057 0.000 2.848 315 H HA 0.458 5.014 4.556 -0.001 0.000 0.317 315 H C 1.010 176.335 175.328 -0.005 0.000 1.046 315 H CA 0.704 56.763 56.048 0.019 0.000 1.470 315 H CB 0.644 30.431 29.762 0.040 0.000 1.483 315 H HN 0.876 nan 8.280 nan 0.000 0.548 316 G N 3.160 111.745 108.800 -0.359 0.000 2.211 316 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.201 316 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.201 316 G C -0.526 174.287 174.900 -0.145 0.000 0.997 316 G CA 0.036 44.978 45.100 -0.263 0.000 0.652 316 G HN 0.676 nan 8.290 nan 0.000 0.500 317 V N 1.751 121.469 119.914 -0.326 0.000 2.350 317 V HA 0.711 4.831 4.120 -0.001 0.000 0.276 317 V C -0.226 175.566 176.094 -0.503 0.000 1.028 317 V CA -0.691 61.455 62.300 -0.256 0.000 0.860 317 V CB 0.490 32.224 31.823 -0.149 0.000 0.990 317 V HN 0.259 nan 8.190 nan 0.000 0.453 318 Y N 2.718 123.037 120.300 0.031 0.000 2.562 318 Y HA 0.501 5.050 4.550 -0.001 0.000 0.343 318 Y C -0.330 175.613 175.900 0.071 0.000 1.025 318 Y CA -1.220 56.923 58.100 0.072 0.000 1.082 318 Y CB 1.588 40.075 38.460 0.045 0.000 1.264 318 Y HN 0.622 nan 8.280 nan 0.000 0.478 319 Y N 2.407 122.801 120.300 0.156 0.000 2.436 319 Y HA 0.224 4.774 4.550 -0.001 0.000 0.343 319 Y C -0.362 175.543 175.900 0.008 0.000 1.008 319 Y CA -0.989 57.108 58.100 -0.005 0.000 1.241 319 Y CB 0.337 38.806 38.460 0.015 0.000 1.153 319 Y HN 0.548 nan 8.280 nan 0.000 0.521 320 D N 9.015 129.042 120.400 -0.622 0.000 2.411 320 D HA 0.266 4.905 4.640 -0.001 0.000 0.225 320 D C -2.115 173.614 176.300 -0.951 0.000 1.156 320 D CA -2.676 50.983 54.000 -0.569 0.000 0.874 320 D CB 1.616 42.235 40.800 -0.302 0.000 1.034 320 D HN 0.357 nan 8.370 nan 0.000 0.502 321 P HA -0.119 nan 4.420 nan 0.000 0.226 321 P C 0.894 178.030 177.300 -0.272 0.000 1.146 321 P CA 0.883 63.664 63.100 -0.532 0.000 0.773 321 P CB 0.133 31.763 31.700 -0.116 0.000 0.772 322 S N -2.631 112.916 115.700 -0.256 0.000 2.605 322 S HA 0.115 4.584 4.470 -0.001 0.000 0.217 322 S C 0.669 175.175 174.600 -0.156 0.000 0.958 322 S CA -0.015 58.089 58.200 -0.160 0.000 0.919 322 S CB -0.428 62.695 63.200 -0.128 0.000 0.780 322 S HN -0.069 nan 8.310 nan 0.000 0.507 323 K N 2.322 122.593 120.400 -0.215 0.000 2.507 323 K HA 0.285 4.605 4.320 -0.001 0.000 0.252 323 K C -1.306 175.202 176.600 -0.152 0.000 0.943 323 K CA -0.573 55.611 56.287 -0.172 0.000 0.808 323 K CB 1.475 33.864 32.500 -0.186 0.000 1.142 323 K HN 0.193 nan 8.250 nan 0.000 0.426 324 D N 2.093 122.429 120.400 -0.107 0.000 2.694 324 D HA -0.128 4.511 4.640 -0.001 0.000 0.223 324 D C 0.281 176.479 176.300 -0.169 0.000 1.158 324 D CA 0.872 54.807 54.000 -0.108 0.000 0.859 324 D CB 0.677 41.416 40.800 -0.102 0.000 1.210 324 D HN 0.272 nan 8.370 nan 0.000 0.506 325 L N 1.774 122.873 121.223 -0.207 0.000 2.334 325 L HA 0.503 4.843 4.340 -0.001 0.000 0.275 325 L C 0.288 176.909 176.870 -0.414 0.000 1.036 325 L CA -0.688 53.948 54.840 -0.340 0.000 0.807 325 L CB 1.023 42.847 42.059 -0.391 0.000 1.231 325 L HN 0.186 nan 8.230 nan 0.000 0.438 326 I N 1.590 121.808 120.570 -0.587 0.000 2.689 326 I HA 0.707 4.876 4.170 -0.001 0.000 0.299 326 I C -0.493 175.148 176.117 -0.793 0.000 1.059 326 I CA -0.692 60.197 61.300 -0.686 0.000 1.055 326 I CB 2.195 39.729 38.000 -0.777 0.000 1.243 326 I HN 0.595 nan 8.210 nan 0.000 0.425 327 A N 4.189 126.609 122.820 -0.667 0.000 2.381 327 A HA 0.663 4.983 4.320 -0.001 0.000 0.299 327 A C -1.060 176.364 177.584 -0.266 0.000 1.049 327 A CA -0.463 51.265 52.037 -0.515 0.000 0.715 327 A CB 1.543 20.037 19.000 -0.844 0.000 1.222 327 A HN 0.761 nan 8.150 nan 0.000 0.428 328 E N 1.781 121.952 120.200 -0.047 0.000 2.195 328 E HA 0.723 5.072 4.350 -0.001 0.000 0.271 328 E C -1.249 175.415 176.600 0.107 0.000 0.923 328 E CA -0.490 55.941 56.400 0.051 0.000 0.790 328 E CB 1.378 31.152 29.700 0.124 0.000 1.155 328 E HN 0.627 nan 8.360 nan 0.000 0.402 329 I N 3.112 123.754 120.570 0.120 0.000 2.498 329 I HA 0.264 4.433 4.170 -0.001 0.000 0.290 329 I C -0.881 175.339 176.117 0.170 0.000 1.032 329 I CA -0.904 60.501 61.300 0.174 0.000 1.073 329 I CB 1.996 40.099 38.000 0.172 0.000 1.251 329 I HN 0.459 nan 8.210 nan 0.000 0.426 330 Q N 4.467 124.376 119.800 0.181 0.000 2.345 330 Q HA 0.454 4.793 4.340 -0.001 0.000 0.268 330 Q C -0.732 175.382 176.000 0.189 0.000 1.054 330 Q CA -0.804 55.084 55.803 0.141 0.000 0.835 330 Q CB 2.579 31.342 28.738 0.043 0.000 1.339 330 Q HN 0.358 nan 8.270 nan 0.000 0.447 331 K N 1.565 121.998 120.400 0.054 0.000 2.172 331 K HA 0.219 4.539 4.320 -0.001 0.000 0.276 331 K C -0.717 175.695 176.600 -0.314 0.000 1.013 331 K CA -0.329 55.789 56.287 -0.282 0.000 0.913 331 K CB 0.689 32.979 32.500 -0.350 0.000 1.055 331 K HN 0.490 nan 8.250 nan 0.000 0.461 332 Q N 3.044 122.574 119.800 -0.448 0.000 2.928 332 Q HA 0.170 4.510 4.340 -0.001 0.000 0.353 332 Q C 0.446 176.260 176.000 -0.311 0.000 0.870 332 Q CA -0.258 55.376 55.803 -0.282 0.000 0.963 332 Q CB 1.089 29.725 28.738 -0.170 0.000 1.419 332 Q HN 1.028 nan 8.270 nan 0.000 0.396 333 G N 2.096 110.696 108.800 -0.333 0.000 2.462 333 G HA2 -0.386 3.574 3.960 -0.001 0.000 0.803 333 G HA3 -0.386 3.574 3.960 -0.001 0.000 0.803 333 G C 0.084 174.836 174.900 -0.247 0.000 1.391 333 G CA 0.507 45.444 45.100 -0.272 0.000 0.893 333 G HN 0.617 nan 8.290 nan 0.000 0.508 334 Q N -1.701 118.003 119.800 -0.159 0.000 2.411 334 Q HA -0.063 4.277 4.340 -0.001 0.000 0.305 334 Q C 1.580 177.509 176.000 -0.118 0.000 1.273 334 Q CA 2.104 57.838 55.803 -0.114 0.000 0.895 334 Q CB -1.898 26.785 28.738 -0.092 0.000 1.198 334 Q HN 2.610 nan 8.270 nan 0.000 0.470 335 G N -0.571 108.151 108.800 -0.130 0.000 2.296 335 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.282 335 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.282 335 G C -0.244 174.630 174.900 -0.042 0.000 1.014 335 G CA 0.848 45.917 45.100 -0.050 0.000 0.812 335 G HN 0.637 nan 8.290 nan 0.000 0.508 336 Q N -2.133 117.501 119.800 -0.277 0.000 2.359 336 Q HA 0.772 5.112 4.340 -0.001 0.000 0.274 336 Q C -1.055 174.728 176.000 -0.362 0.000 1.074 336 Q CA -1.155 54.568 55.803 -0.133 0.000 0.810 336 Q CB 1.530 30.242 28.738 -0.042 0.000 1.342 336 Q HN 0.322 nan 8.270 nan 0.000 0.427 337 W N 0.681 122.043 121.300 0.104 0.000 3.022 337 W HA 0.632 5.292 4.660 -0.001 0.000 0.335 337 W C -0.592 176.020 176.519 0.156 0.000 1.133 337 W CA -0.671 56.753 57.345 0.131 0.000 1.219 337 W CB 2.069 31.645 29.460 0.193 0.000 1.409 337 W HN 0.736 nan 8.180 nan 0.000 0.507 338 T N -0.308 114.424 114.554 0.297 0.000 2.945 338 T HA 0.843 5.192 4.350 -0.001 0.000 0.286 338 T C -1.147 173.661 174.700 0.180 0.000 1.025 338 T CA -0.570 61.623 62.100 0.156 0.000 1.039 338 T CB 1.758 70.629 68.868 0.005 0.000 1.068 338 T HN 0.565 nan 8.240 nan 0.000 0.497 339 Y N -0.773 119.518 120.300 -0.014 0.000 2.552 339 Y HA 0.736 5.285 4.550 -0.001 0.000 0.337 339 Y C -1.692 174.164 175.900 -0.074 0.000 1.094 339 Y CA -1.370 56.703 58.100 -0.046 0.000 1.028 339 Y CB 1.277 39.753 38.460 0.025 0.000 1.321 339 Y HN 0.658 nan 8.280 nan 0.000 0.456 340 Q N 3.229 123.068 119.800 0.066 0.000 2.372 340 Q HA 0.709 5.048 4.340 -0.001 0.000 0.273 340 Q C -1.404 174.713 176.000 0.194 0.000 1.078 340 Q CA -0.639 55.217 55.803 0.088 0.000 0.806 340 Q CB 3.252 32.023 28.738 0.055 0.000 1.332 340 Q HN 0.779 nan 8.270 nan 0.000 0.435 341 I N 3.169 123.843 120.570 0.174 0.000 2.441 341 I HA 0.640 4.809 4.170 -0.001 0.000 0.295 341 I C -1.052 175.080 176.117 0.025 0.000 0.994 341 I CA -0.990 60.295 61.300 -0.025 0.000 1.144 341 I CB 0.880 38.890 38.000 0.016 0.000 1.314 341 I HN 0.697 nan 8.210 nan 0.000 0.445 342 Y N 2.400 122.598 120.300 -0.169 0.000 2.741 342 Y HA 0.375 4.925 4.550 -0.001 0.000 0.339 342 Y C -0.516 175.271 175.900 -0.189 0.000 1.226 342 Y CA -0.982 57.021 58.100 -0.162 0.000 1.072 342 Y CB 0.975 39.374 38.460 -0.103 0.000 1.331 342 Y HN 0.406 nan 8.280 nan 0.000 0.453 343 Q N -0.169 119.644 119.800 0.022 0.000 2.246 343 Q HA 0.309 4.648 4.340 -0.001 0.000 0.222 343 Q C -0.862 175.197 176.000 0.098 0.000 0.851 343 Q CA 0.264 56.032 55.803 -0.059 0.000 0.945 343 Q CB 1.014 29.684 28.738 -0.113 0.000 1.122 343 Q HN 0.530 nan 8.270 nan 0.000 0.508 344 E N 0.704 121.077 120.200 0.289 0.000 2.313 344 E HA 0.259 4.609 4.350 -0.001 0.000 0.280 344 E C -2.775 173.840 176.600 0.025 0.000 0.898 344 E CA -1.993 54.492 56.400 0.141 0.000 0.803 344 E CB 2.029 31.755 29.700 0.043 0.000 1.286 344 E HN -0.116 nan 8.360 nan 0.000 0.401 345 P HA -0.077 nan 4.420 nan 0.000 0.265 345 P C 0.141 177.252 177.300 -0.315 0.000 1.167 345 P CA 0.809 63.670 63.100 -0.399 0.000 0.760 345 P CB 0.060 31.670 31.700 -0.150 0.000 0.783 346 F N -0.917 118.745 119.950 -0.481 0.000 2.658 346 F HA -0.318 4.208 4.527 -0.001 0.000 0.528 346 F C 0.800 176.421 175.800 -0.298 0.000 0.527 346 F CA 1.342 59.151 58.000 -0.319 0.000 0.927 346 F CB -1.350 37.501 39.000 -0.249 0.000 1.675 346 F HN 0.296 nan 8.300 nan 0.000 0.263 347 K N 1.952 122.290 120.400 -0.102 0.000 2.142 347 K HA 0.228 4.548 4.320 -0.001 0.000 0.250 347 K C -0.438 176.147 176.600 -0.024 0.000 1.148 347 K CA -0.144 56.097 56.287 -0.078 0.000 1.040 347 K CB -0.146 32.325 32.500 -0.049 0.000 1.569 347 K HN 0.073 nan 8.250 nan 0.000 0.361 348 N N 2.378 121.064 118.700 -0.023 0.000 2.483 348 N HA -0.020 4.719 4.740 -0.001 0.000 0.264 348 N C 0.455 176.013 175.510 0.080 0.000 1.197 348 N CA -0.252 52.849 53.050 0.084 0.000 0.927 348 N CB 0.721 39.273 38.487 0.107 0.000 1.065 348 N HN 0.226 nan 8.380 nan 0.000 0.461 349 L N 1.467 122.757 121.223 0.113 0.000 2.418 349 L HA 0.173 4.513 4.340 -0.001 0.000 0.218 349 L C 0.688 177.705 176.870 0.245 0.000 1.125 349 L CA 1.210 56.135 54.840 0.142 0.000 0.835 349 L CB -1.031 41.043 42.059 0.025 0.000 0.953 349 L HN 0.701 nan 8.230 nan 0.000 0.454 350 K N -1.489 119.038 120.400 0.213 0.000 2.818 350 K HA 0.353 4.673 4.320 -0.001 0.000 0.287 350 K C -1.456 175.218 176.600 0.125 0.000 1.061 350 K CA -0.070 56.339 56.287 0.203 0.000 0.858 350 K CB 0.904 33.579 32.500 0.293 0.000 1.456 350 K HN -0.115 nan 8.250 nan 0.000 0.364 351 T N -0.141 114.417 114.554 0.007 0.000 3.435 351 T HA 0.703 5.052 4.350 -0.001 0.000 0.344 351 T C -0.458 174.015 174.700 -0.378 0.000 1.211 351 T CA -0.089 61.879 62.100 -0.221 0.000 1.104 351 T CB 1.288 70.153 68.868 -0.005 0.000 1.196 351 T HN 0.848 nan 8.240 nan 0.000 0.471 352 G N 1.892 110.102 108.800 -0.983 0.000 2.911 352 G HA2 0.866 4.826 3.960 -0.001 0.000 0.299 352 G HA3 0.866 4.826 3.960 -0.001 0.000 0.299 352 G C -1.581 173.071 174.900 -0.414 0.000 1.283 352 G CA -0.965 43.802 45.100 -0.555 0.000 0.805 352 G HN 1.051 nan 8.290 nan 0.000 0.548 353 K N -1.679 118.752 120.400 0.052 0.000 2.512 353 K HA 0.690 5.009 4.320 -0.001 0.000 0.263 353 K C -2.074 174.777 176.600 0.418 0.000 0.966 353 K CA -1.048 55.389 56.287 0.249 0.000 0.851 353 K CB 2.406 34.999 32.500 0.155 0.000 1.395 353 K HN 0.601 nan 8.250 nan 0.000 0.440 354 Y N 0.494 120.966 120.300 0.287 0.000 2.468 354 Y HA 0.707 5.256 4.550 -0.001 0.000 0.342 354 Y C -1.421 174.630 175.900 0.251 0.000 1.021 354 Y CA -0.953 57.285 58.100 0.231 0.000 1.079 354 Y CB 2.329 40.898 38.460 0.181 0.000 1.226 354 Y HN 0.910 nan 8.280 nan 0.000 0.460 355 A N 5.548 128.181 122.820 -0.311 0.000 2.414 355 A HA 0.601 4.920 4.320 -0.001 0.000 0.306 355 A C -0.833 176.462 177.584 -0.482 0.000 1.054 355 A CA -0.990 50.897 52.037 -0.250 0.000 0.724 355 A CB 1.029 19.972 19.000 -0.095 0.000 1.267 355 A HN 1.019 nan 8.150 nan 0.000 0.418 362 T N 2.815 117.286 114.554 -0.138 0.000 2.829 362 T HA 0.355 4.704 4.350 -0.001 0.000 0.280 362 T C 0.422 175.076 174.700 -0.076 0.000 0.999 362 T CA -0.713 61.289 62.100 -0.162 0.000 0.983 362 T CB 1.919 70.698 68.868 -0.149 0.000 0.968 362 T HN 0.689 nan 8.240 nan 0.000 0.446 363 N N 0.922 119.557 118.700 -0.109 0.000 2.671 363 N HA 0.364 5.103 4.740 -0.001 0.000 0.303 363 N C 0.329 175.830 175.510 -0.015 0.000 1.277 363 N CA -0.890 52.117 53.050 -0.072 0.000 0.933 363 N CB 0.272 38.684 38.487 -0.125 0.000 1.190 363 N HN 0.213 nan 8.380 nan 0.000 0.600 364 D N -0.669 119.763 120.400 0.053 0.000 2.117 364 D HA -0.071 4.569 4.640 -0.001 0.000 0.197 364 D C 1.715 178.090 176.300 0.126 0.000 0.987 364 D CA 0.988 55.133 54.000 0.242 0.000 0.829 364 D CB -0.164 40.776 40.800 0.235 0.000 0.961 364 D HN 0.302 nan 8.370 nan 0.000 0.460 365 V N 0.678 120.582 119.914 -0.017 0.000 2.255 365 V HA -0.220 3.900 4.120 -0.001 0.000 0.243 365 V C 2.386 178.348 176.094 -0.220 0.000 1.038 365 V CA 1.560 63.843 62.300 -0.027 0.000 1.008 365 V CB -0.473 31.340 31.823 -0.016 0.000 0.645 365 V HN 0.102 nan 8.190 nan 0.000 0.449 366 K N 0.083 120.128 120.400 -0.592 0.000 2.163 366 K HA -0.319 4.000 4.320 -0.001 0.000 0.210 366 K C 2.145 178.500 176.600 -0.409 0.000 1.048 366 K CA 2.177 57.868 56.287 -0.993 0.000 0.928 366 K CB -0.270 31.667 32.500 -0.939 0.000 0.716 366 K HN 0.519 nan 8.250 nan 0.000 0.459 367 Q N -0.711 118.943 119.800 -0.243 0.000 2.049 367 Q HA -0.058 4.281 4.340 -0.001 0.000 0.198 367 Q C 1.930 177.654 176.000 -0.459 0.000 0.971 367 Q CA 1.202 56.895 55.803 -0.183 0.000 0.833 367 Q CB -0.155 28.593 28.738 0.015 0.000 0.896 367 Q HN 0.271 nan 8.270 nan 0.000 0.434 368 L N 0.324 121.195 121.223 -0.587 0.000 2.042 368 L HA -0.186 4.153 4.340 -0.001 0.000 0.210 368 L C 1.964 178.718 176.870 -0.193 0.000 1.076 368 L CA 2.022 56.520 54.840 -0.570 0.000 0.749 368 L CB -0.952 40.938 42.059 -0.282 0.000 0.893 368 L HN 0.186 nan 8.230 nan 0.000 0.432 369 T N -0.504 114.089 114.554 0.066 0.000 2.708 369 T HA -0.184 4.166 4.350 -0.001 0.000 0.266 369 T C 1.697 176.389 174.700 -0.013 0.000 1.037 369 T CA 1.722 63.970 62.100 0.246 0.000 1.146 369 T CB -0.195 68.832 68.868 0.266 0.000 0.865 369 T HN 0.461 nan 8.240 nan 0.000 0.435 370 E N 1.034 121.156 120.200 -0.130 0.000 2.085 370 E HA -0.102 4.248 4.350 -0.001 0.000 0.194 370 E C 2.550 178.840 176.600 -0.516 0.000 0.994 370 E CA 1.027 57.295 56.400 -0.221 0.000 0.801 370 E CB -0.241 29.431 29.700 -0.046 0.000 0.743 370 E HN 0.477 nan 8.360 nan 0.000 0.453 371 A N 0.897 123.277 122.820 -0.733 0.000 1.877 371 A HA -0.160 4.160 4.320 -0.001 0.000 0.216 371 A C 2.519 179.789 177.584 -0.523 0.000 1.186 371 A CA 1.261 52.742 52.037 -0.926 0.000 0.620 371 A CB -0.747 17.799 19.000 -0.756 0.000 0.822 371 A HN 0.127 nan 8.150 nan 0.000 0.443 372 V N -0.183 119.495 119.914 -0.394 0.000 2.332 372 V HA -0.350 3.770 4.120 -0.001 0.000 0.248 372 V C 2.697 178.669 176.094 -0.204 0.000 1.055 372 V CA 2.447 64.487 62.300 -0.433 0.000 1.038 372 V CB -0.879 30.692 31.823 -0.419 0.000 0.651 372 V HN 0.659 nan 8.190 nan 0.000 0.450 373 Q N -0.545 119.168 119.800 -0.144 0.000 2.046 373 Q HA -0.201 4.138 4.340 -0.001 0.000 0.200 373 Q C 2.490 178.528 176.000 0.064 0.000 0.975 373 Q CA 1.558 57.367 55.803 0.010 0.000 0.836 373 Q CB -0.291 28.289 28.738 -0.264 0.000 0.896 373 Q HN 0.432 nan 8.270 nan 0.000 0.428 374 K N 1.064 121.398 120.400 -0.110 0.000 2.000 374 K HA -0.226 4.093 4.320 -0.001 0.000 0.218 374 K C 1.942 178.458 176.600 -0.139 0.000 1.053 374 K CA 1.777 57.993 56.287 -0.119 0.000 0.946 374 K CB -0.472 31.845 32.500 -0.305 0.000 0.723 374 K HN 0.232 nan 8.250 nan 0.000 0.446 375 I N 0.670 121.097 120.570 -0.239 0.000 2.208 375 I HA -0.278 3.892 4.170 -0.001 0.000 0.245 375 I C 2.379 178.465 176.117 -0.052 0.000 1.097 375 I CA 1.511 62.665 61.300 -0.244 0.000 1.363 375 I CB -0.564 37.275 38.000 -0.269 0.000 1.051 375 I HN 0.240 nan 8.210 nan 0.000 0.413 376 T N -0.336 114.274 114.554 0.094 0.000 2.720 376 T HA -0.237 4.112 4.350 -0.001 0.000 0.268 376 T C 2.039 176.650 174.700 -0.148 0.000 1.037 376 T CA 2.297 64.386 62.100 -0.018 0.000 1.144 376 T CB -0.373 68.395 68.868 -0.166 0.000 0.864 376 T HN 0.539 nan 8.240 nan 0.000 0.444 377 T N 0.795 115.359 114.554 0.016 0.000 2.812 377 T HA -0.044 4.305 4.350 -0.001 0.000 0.264 377 T C 1.777 176.500 174.700 0.038 0.000 1.042 377 T CA 1.444 63.621 62.100 0.128 0.000 1.140 377 T CB -0.290 68.850 68.868 0.454 0.000 0.870 377 T HN 0.462 nan 8.240 nan 0.000 0.445 378 E N 0.878 121.034 120.200 -0.072 0.000 2.086 378 E HA -0.159 4.190 4.350 -0.001 0.000 0.200 378 E C 2.410 178.874 176.600 -0.226 0.000 1.012 378 E CA 1.626 57.873 56.400 -0.254 0.000 0.812 378 E CB -0.334 28.980 29.700 -0.644 0.000 0.743 378 E HN 0.599 nan 8.360 nan 0.000 0.453 379 S N 0.332 115.930 115.700 -0.170 0.000 2.382 379 S HA -0.158 4.312 4.470 -0.001 0.000 0.228 379 S C 1.988 176.487 174.600 -0.169 0.000 1.027 379 S CA 0.925 59.083 58.200 -0.071 0.000 0.991 379 S CB -0.218 63.001 63.200 0.031 0.000 0.823 379 S HN 0.197 nan 8.310 nan 0.000 0.469 380 I N 0.953 121.355 120.570 -0.280 0.000 2.361 380 I HA -0.105 4.065 4.170 -0.001 0.000 0.251 380 I C 2.258 178.192 176.117 -0.305 0.000 1.133 380 I CA 0.879 61.928 61.300 -0.419 0.000 1.413 380 I CB -0.174 37.494 38.000 -0.552 0.000 1.073 380 I HN 0.217 nan 8.210 nan 0.000 0.424 381 V N 0.583 120.352 119.914 -0.242 0.000 2.591 381 V HA -0.151 3.968 4.120 -0.001 0.000 0.249 381 V C 2.069 178.054 176.094 -0.182 0.000 1.053 381 V CA 1.435 63.634 62.300 -0.167 0.000 1.068 381 V CB -0.099 31.731 31.823 0.013 0.000 0.689 381 V HN 0.319 nan 8.190 nan 0.000 0.462 382 I N -1.861 118.465 120.570 -0.406 0.000 2.400 382 I HA -0.091 4.079 4.170 -0.001 0.000 0.248 382 I C 2.000 177.603 176.117 -0.856 0.000 1.109 382 I CA 1.303 62.151 61.300 -0.753 0.000 1.425 382 I CB -0.174 36.933 38.000 -1.489 0.000 1.094 382 I HN 0.388 nan 8.210 nan 0.000 0.425 383 W N 0.268 121.271 121.300 -0.495 0.000 2.865 383 W HA 0.356 5.016 4.660 -0.001 0.000 0.300 383 W C 1.490 177.389 176.519 -1.033 0.000 1.096 383 W CA 0.651 57.500 57.345 -0.827 0.000 1.524 383 W CB -0.100 28.819 29.460 -0.902 0.000 0.991 383 W HN 0.309 nan 8.180 nan 0.000 0.571 384 G N 2.239 110.638 108.800 -0.669 0.000 2.148 384 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.254 384 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.254 384 G C 0.248 175.086 174.900 -0.104 0.000 0.981 384 G CA 1.092 45.959 45.100 -0.388 0.000 0.670 384 G HN 0.314 nan 8.290 nan 0.000 0.528 385 K N -0.692 119.618 120.400 -0.149 0.000 2.466 385 K HA 0.756 5.075 4.320 -0.001 0.000 0.260 385 K C -0.356 176.148 176.600 -0.160 0.000 1.011 385 K CA -0.095 56.167 56.287 -0.041 0.000 0.871 385 K CB 1.642 34.198 32.500 0.093 0.000 1.404 385 K HN 0.530 nan 8.250 nan 0.000 0.450 386 T N -0.369 114.117 114.554 -0.113 0.000 2.859 386 T HA 0.542 4.892 4.350 -0.001 0.000 0.281 386 T C -2.310 172.308 174.700 -0.136 0.000 1.005 386 T CA -1.741 60.258 62.100 -0.168 0.000 1.025 386 T CB 1.369 70.133 68.868 -0.172 0.000 0.977 386 T HN 0.500 nan 8.240 nan 0.000 0.458 387 P HA 0.337 nan 4.420 nan 0.000 0.276 387 P C -1.020 176.073 177.300 -0.344 0.000 1.261 387 P CA -0.667 62.201 63.100 -0.386 0.000 0.800 387 P CB 0.626 31.924 31.700 -0.671 0.000 1.066 388 K N 0.873 121.064 120.400 -0.349 0.000 2.234 388 K HA 0.379 4.699 4.320 -0.001 0.000 0.277 388 K C -1.208 175.217 176.600 -0.292 0.000 1.038 388 K CA -0.240 55.918 56.287 -0.215 0.000 0.888 388 K CB -0.428 31.972 32.500 -0.166 0.000 1.091 388 K HN 0.154 nan 8.250 nan 0.000 0.467 389 F N 3.175 123.057 119.950 -0.113 0.000 2.396 389 F HA 0.336 4.862 4.527 -0.001 0.000 0.343 389 F C 0.450 176.149 175.800 -0.168 0.000 1.104 389 F CA -0.335 57.590 58.000 -0.125 0.000 1.161 389 F CB 1.366 40.314 39.000 -0.087 0.000 1.146 389 F HN 0.328 nan 8.300 nan 0.000 0.522 390 K N 4.638 125.039 120.400 0.002 0.000 2.292 390 K HA 0.451 4.771 4.320 -0.001 0.000 0.270 390 K C -1.078 175.498 176.600 -0.040 0.000 1.062 390 K CA -0.148 56.111 56.287 -0.048 0.000 0.916 390 K CB 0.689 33.176 32.500 -0.022 0.000 1.166 390 K HN 0.482 nan 8.250 nan 0.000 0.458 391 L N 5.118 126.253 121.223 -0.147 0.000 2.289 391 L HA 0.395 4.735 4.340 -0.001 0.000 0.285 391 L C -1.857 175.019 176.870 0.009 0.000 1.049 391 L CA -2.163 52.588 54.840 -0.148 0.000 0.804 391 L CB 1.228 43.025 42.059 -0.437 0.000 1.195 391 L HN 0.397 nan 8.230 nan 0.000 0.428 392 P HA 0.245 nan 4.420 nan 0.000 0.230 392 P C -0.611 176.771 177.300 0.136 0.000 1.791 392 P CA 0.367 63.535 63.100 0.114 0.000 1.020 392 P CB 0.339 32.131 31.700 0.153 0.000 1.977 393 I N -1.219 119.437 120.570 0.143 0.000 2.947 393 I HA 0.218 4.388 4.170 -0.001 0.000 0.301 393 I C -1.200 174.975 176.117 0.095 0.000 1.453 393 I CA -1.064 60.320 61.300 0.140 0.000 0.984 393 I CB 2.733 40.838 38.000 0.176 0.000 1.333 393 I HN -0.171 nan 8.210 nan 0.000 0.475 394 Q N 4.831 124.654 119.800 0.037 0.000 2.297 394 Q HA 0.081 4.420 4.340 -0.001 0.000 0.267 394 Q C 0.865 176.692 176.000 -0.290 0.000 1.006 394 Q CA 0.238 56.005 55.803 -0.060 0.000 0.896 394 Q CB 1.347 30.086 28.738 0.002 0.000 1.186 394 Q HN 0.645 nan 8.270 nan 0.000 0.392 395 K N 3.234 123.247 120.400 -0.645 0.000 2.081 395 K HA -0.348 3.972 4.320 -0.001 0.000 0.222 395 K C 1.106 177.427 176.600 -0.465 0.000 1.055 395 K CA 2.570 58.179 56.287 -1.130 0.000 0.954 395 K CB 0.177 32.347 32.500 -0.550 0.000 0.732 395 K HN 0.588 nan 8.250 nan 0.000 0.458 396 E N -0.363 119.734 120.200 -0.171 0.000 2.031 396 E HA -0.139 4.210 4.350 -0.001 0.000 0.193 396 E C 2.063 178.660 176.600 -0.006 0.000 0.994 396 E CA 2.091 58.475 56.400 -0.027 0.000 0.800 396 E CB -0.520 29.198 29.700 0.031 0.000 0.752 396 E HN 0.414 nan 8.360 nan 0.000 0.447 397 T N 0.827 115.412 114.554 0.051 0.000 2.607 397 T HA -0.229 4.120 4.350 -0.001 0.000 0.267 397 T C 1.415 176.242 174.700 0.212 0.000 1.049 397 T CA 1.421 63.639 62.100 0.196 0.000 1.162 397 T CB -0.669 68.321 68.868 0.203 0.000 0.863 397 T HN 0.402 nan 8.240 nan 0.000 0.424 398 W N 2.019 123.279 121.300 -0.066 0.000 2.318 398 W HA -0.235 4.425 4.660 -0.000 0.000 0.313 398 W C 2.034 178.544 176.519 -0.015 0.000 1.221 398 W CA 1.830 59.127 57.345 -0.080 0.000 1.266 398 W CB -0.372 28.945 29.460 -0.240 0.000 1.150 398 W HN 0.384 nan 8.180 nan 0.000 0.496 399 E N -0.480 119.651 120.200 -0.114 0.000 2.038 399 E HA -0.277 4.072 4.350 -0.001 0.000 0.195 399 E C 2.339 178.735 176.600 -0.341 0.000 1.000 399 E CA 2.976 59.206 56.400 -0.284 0.000 0.803 399 E CB -0.631 28.819 29.700 -0.417 0.000 0.750 399 E HN 0.227 nan 8.360 nan 0.000 0.448 400 T N -1.576 112.804 114.554 -0.290 0.000 2.720 400 T HA -0.198 4.152 4.350 -0.001 0.000 0.268 400 T C 1.468 175.809 174.700 -0.600 0.000 1.037 400 T CA 1.651 63.482 62.100 -0.448 0.000 1.144 400 T CB -0.312 68.260 68.868 -0.494 0.000 0.864 400 T HN 0.369 nan 8.240 nan 0.000 0.444 401 W N 0.182 121.342 121.300 -0.233 0.000 2.812 401 W HA 0.309 4.968 4.660 -0.001 0.000 0.263 401 W C 2.217 178.510 176.519 -0.376 0.000 1.284 401 W CA -0.566 56.641 57.345 -0.230 0.000 1.430 401 W CB -0.052 29.376 29.460 -0.053 0.000 1.088 401 W HN 0.434 nan 8.180 nan 0.000 0.623 402 W N 0.815 121.776 121.300 -0.566 0.000 2.402 402 W HA -0.093 4.567 4.660 -0.000 0.000 0.286 402 W C 1.341 177.636 176.519 -0.374 0.000 1.221 402 W CA 1.758 58.657 57.345 -0.744 0.000 1.257 402 W CB -1.908 26.486 29.460 -1.776 0.000 1.120 402 W HN -0.141 nan 8.180 nan 0.000 0.551 403 T N -0.142 113.440 114.554 -1.620 0.000 3.025 403 T HA -0.171 4.179 4.350 -0.001 0.000 0.270 403 T C 1.310 175.626 174.700 -0.640 0.000 1.126 403 T CA 1.344 62.639 62.100 -1.343 0.000 1.105 403 T CB -0.368 67.652 68.868 -1.414 0.000 0.884 403 T HN 0.054 nan 8.240 nan 0.000 0.522 404 E N 0.666 120.484 120.200 -0.637 0.000 2.268 404 E HA -0.034 4.316 4.350 -0.001 0.000 0.195 404 E C 0.807 176.912 176.600 -0.825 0.000 0.995 404 E CA 1.015 56.955 56.400 -0.767 0.000 0.836 404 E CB -0.110 28.982 29.700 -1.012 0.000 0.763 404 E HN 0.787 nan 8.360 nan 0.000 0.491 405 Y N -2.427 117.856 120.300 -0.029 0.000 2.441 405 Y HA 0.139 4.689 4.550 -0.001 0.000 0.266 405 Y C 0.905 176.823 175.900 0.031 0.000 1.093 405 Y CA -1.137 56.967 58.100 0.006 0.000 1.246 405 Y CB -0.159 38.311 38.460 0.016 0.000 1.262 405 Y HN 0.001 nan 8.280 nan 0.000 0.518 406 W N 4.053 125.340 121.300 -0.021 0.000 2.343 406 W HA 0.002 4.661 4.660 -0.001 0.000 0.337 406 W C 0.109 176.588 176.519 -0.066 0.000 1.320 406 W CA 1.250 58.608 57.345 0.021 0.000 1.290 406 W CB 0.729 30.218 29.460 0.048 0.000 1.206 406 W HN 0.313 nan 8.180 nan 0.000 0.565 407 Q N 3.307 122.800 119.800 -0.511 0.000 2.140 407 Q HA 0.208 4.547 4.340 -0.001 0.000 0.227 407 Q C 0.528 176.208 176.000 -0.534 0.000 0.798 407 Q CA -0.234 55.345 55.803 -0.374 0.000 0.987 407 Q CB 1.122 29.672 28.738 -0.314 0.000 1.161 407 Q HN 0.417 nan 8.270 nan 0.000 0.480 408 A N 0.255 122.482 122.820 -0.987 0.000 2.287 408 A HA 0.299 4.619 4.320 -0.001 0.000 0.273 408 A C 1.152 178.458 177.584 -0.463 0.000 1.091 408 A CA 0.210 51.635 52.037 -1.021 0.000 0.817 408 A CB 0.380 18.106 19.000 -2.123 0.000 1.069 408 A HN 0.278 nan 8.150 nan 0.000 0.492 409 T N -2.187 112.027 114.554 -0.565 0.000 3.057 409 T HA 0.100 4.449 4.350 -0.001 0.000 0.254 409 T C 0.597 175.322 174.700 0.042 0.000 1.094 409 T CA 0.187 62.192 62.100 -0.159 0.000 1.088 409 T CB -0.278 68.522 68.868 -0.115 0.000 0.934 409 T HN 0.691 nan 8.240 nan 0.000 0.497 410 W N 0.980 122.504 121.300 0.373 0.000 2.367 410 W HA 0.743 5.403 4.660 -0.001 0.000 0.369 410 W C -0.930 175.882 176.519 0.487 0.000 1.276 410 W CA -1.639 55.928 57.345 0.370 0.000 1.415 410 W CB 0.469 30.142 29.460 0.354 0.000 1.306 410 W HN -0.069 nan 8.180 nan 0.000 0.669 411 I N 2.533 123.525 120.570 0.704 0.000 2.534 411 I HA 0.201 4.370 4.170 -0.001 0.000 0.286 411 I C -2.012 174.180 176.117 0.126 0.000 1.094 411 I CA -2.120 59.376 61.300 0.327 0.000 1.055 411 I CB 2.077 40.009 38.000 -0.113 0.000 1.225 411 I HN 0.010 nan 8.210 nan 0.000 0.435 412 P HA 0.323 nan 4.420 nan 0.000 0.312 412 P C -0.851 176.236 177.300 -0.355 0.000 1.308 412 P CA -0.400 62.706 63.100 0.010 0.000 0.743 412 P CB 0.908 32.770 31.700 0.270 0.000 1.364 413 E N -0.915 119.171 120.200 -0.191 0.000 2.204 413 E HA 0.411 4.761 4.350 -0.001 0.000 0.276 413 E C -0.929 175.583 176.600 -0.147 0.000 0.974 413 E CA -0.288 55.911 56.400 -0.336 0.000 0.815 413 E CB 0.930 30.532 29.700 -0.164 0.000 1.119 413 E HN 0.428 nan 8.360 nan 0.000 0.393 414 W N 0.711 121.916 121.300 -0.158 0.000 3.118 414 W HA 0.586 5.245 4.660 -0.001 0.000 0.328 414 W C -0.742 175.452 176.519 -0.542 0.000 1.239 414 W CA -0.901 56.241 57.345 -0.338 0.000 1.176 414 W CB 0.489 29.634 29.460 -0.525 0.000 1.433 414 W HN 0.329 nan 8.180 nan 0.000 0.562 415 E N 0.187 120.144 120.200 -0.405 0.000 2.450 415 E HA 0.705 5.054 4.350 -0.001 0.000 0.272 415 E C -1.738 174.247 176.600 -1.025 0.000 0.967 415 E CA -1.186 54.840 56.400 -0.622 0.000 0.818 415 E CB 2.457 32.032 29.700 -0.209 0.000 1.401 415 E HN 0.251 nan 8.360 nan 0.000 0.450 416 F N 0.790 120.751 119.950 0.019 0.000 2.529 416 F HA 0.528 5.054 4.527 -0.001 0.000 0.320 416 F C -0.222 175.588 175.800 0.016 0.000 1.118 416 F CA -0.909 57.081 58.000 -0.017 0.000 0.915 416 F CB 1.669 40.664 39.000 -0.009 0.000 1.161 416 F HN 0.208 nan 8.300 nan 0.000 0.445 417 V N -0.484 119.518 119.914 0.147 0.000 3.181 417 V HA 0.614 4.733 4.120 -0.001 0.000 0.308 417 V C -1.064 175.087 176.094 0.096 0.000 1.214 417 V CA -0.927 61.434 62.300 0.103 0.000 1.053 417 V CB 2.441 34.302 31.823 0.064 0.000 1.069 417 V HN 0.683 nan 8.190 nan 0.000 0.441 418 N N 1.819 120.566 118.700 0.078 0.000 3.228 418 N HA 0.258 4.998 4.740 -0.001 0.000 0.289 418 N C -0.214 175.325 175.510 0.049 0.000 1.419 418 N CA -0.030 53.058 53.050 0.064 0.000 1.088 418 N CB 0.517 39.039 38.487 0.059 0.000 1.357 418 N HN 0.970 nan 8.380 nan 0.000 0.504 419 T N 2.623 117.206 114.554 0.048 0.000 2.216 419 T HA -0.096 4.253 4.350 -0.001 0.000 0.176 419 T C -2.140 172.565 174.700 0.008 0.000 1.068 419 T CA -0.464 61.655 62.100 0.032 0.000 1.433 419 T CB -0.417 68.463 68.868 0.020 0.000 0.984 419 T HN 0.319 nan 8.240 nan 0.000 0.431 420 P HA 0.019 nan 4.420 nan 0.000 0.263 420 P C -1.448 175.789 177.300 -0.105 0.000 1.175 420 P CA -1.366 61.728 63.100 -0.011 0.000 0.761 420 P CB 0.183 31.908 31.700 0.042 0.000 0.794 421 P HA -0.129 nan 4.420 nan 0.000 0.217 421 P C 1.300 178.407 177.300 -0.321 0.000 1.148 421 P CA 1.528 64.531 63.100 -0.162 0.000 0.828 421 P CB 0.168 31.801 31.700 -0.111 0.000 0.783 422 L N -1.582 119.318 121.223 -0.538 0.000 2.362 422 L HA 0.013 4.353 4.340 -0.001 0.000 0.204 422 L C 2.653 178.564 176.870 -1.598 0.000 1.060 422 L CA 0.323 54.471 54.840 -1.153 0.000 0.827 422 L CB -0.999 40.270 42.059 -1.317 0.000 1.027 422 L HN -0.286 nan 8.230 nan 0.000 0.474 423 V N 1.270 120.541 119.914 -1.071 0.000 2.353 423 V HA -0.457 3.663 4.120 -0.001 0.000 0.260 423 V C 2.628 178.601 176.094 -0.202 0.000 1.091 423 V CA 2.552 64.677 62.300 -0.291 0.000 1.088 423 V CB -0.795 31.083 31.823 0.093 0.000 0.672 423 V HN 0.512 nan 8.190 nan 0.000 0.455 424 K N 0.098 120.332 120.400 -0.277 0.000 2.063 424 K HA -0.208 4.111 4.320 -0.001 0.000 0.208 424 K C 1.977 178.466 176.600 -0.185 0.000 1.048 424 K CA 2.182 58.369 56.287 -0.166 0.000 0.928 424 K CB -0.163 32.232 32.500 -0.175 0.000 0.713 424 K HN 0.634 nan 8.250 nan 0.000 0.442 425 L N -1.926 119.080 121.223 -0.362 0.000 2.130 425 L HA 0.058 4.397 4.340 -0.001 0.000 0.200 425 L C 2.086 178.816 176.870 -0.234 0.000 1.075 425 L CA 0.068 54.744 54.840 -0.272 0.000 0.768 425 L CB -1.208 40.684 42.059 -0.279 0.000 0.933 425 L HN 0.092 nan 8.230 nan 0.000 0.451 426 W N 0.570 121.621 121.300 -0.415 0.000 2.316 426 W HA -0.229 4.431 4.660 -0.001 0.000 0.275 426 W C 1.904 177.769 176.519 -1.091 0.000 1.198 426 W CA 0.946 57.789 57.345 -0.837 0.000 1.161 426 W CB -1.295 27.277 29.460 -1.479 0.000 1.135 426 W HN 0.331 nan 8.180 nan 0.000 0.567 427 Y N -1.410 118.692 120.300 -0.332 0.000 2.430 427 Y HA 0.131 4.680 4.550 -0.001 0.000 0.248 427 Y C 1.753 177.591 175.900 -0.103 0.000 1.108 427 Y CA -0.351 57.612 58.100 -0.227 0.000 1.264 427 Y CB -0.651 37.699 38.460 -0.184 0.000 1.172 427 Y HN -0.175 nan 8.280 nan 0.000 0.520 428 Q N 0.000 119.812 119.800 0.020 0.000 2.315 428 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 428 Q CA 0.000 55.809 55.803 0.009 0.000 1.022 428 Q CB 0.000 28.717 28.738 -0.035 0.000 1.108 428 Q HN 0.000 nan 8.270 nan 0.000 0.481