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 2gg8_1_A DATA FIRST_RESID 2 DATA SEQUENCE AISIKTPEDI EKMRVAGRLA AEVLEMIEPY VKPGVSTGEL DRICNDYIVN DATA SEQUENCE EQHAVSACLG YHGYPKSVCI SINEVVCHGI PDDAKLLKDG DIVNIDVTVI DATA SEQUENCE KDGFHGDTSK MFIVGKPTIM GERLCRITQE SLYLALRMVK PGINLREIGA DATA SEQUENCE AIQKFVEAEG FSVVREYCGH GIGRGFHEEP QVLHYDSRET NVVLKPGMTF DATA SEQUENCE TIEPMVNAGK KEIRTMKDGW TVKTKDRSLS AQYEHTIVVT DNGCEILTLR DATA SEQUENCE KDDTIPAIIS HDE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.607 177.584 0.039 0.000 1.274 2 A CA 0.000 52.054 52.037 0.029 0.000 0.836 2 A CB 0.000 19.017 19.000 0.029 0.000 0.831 3 I N 1.913 122.504 120.570 0.036 0.000 2.494 3 I HA 0.098 4.470 4.170 0.336 0.000 0.289 3 I C 1.131 177.286 176.117 0.063 0.000 1.106 3 I CA 0.035 61.365 61.300 0.050 0.000 1.369 3 I CB 1.155 39.179 38.000 0.039 0.000 1.410 3 I HN 0.328 nan 8.210 nan 0.000 0.523 4 S N 6.958 122.707 115.700 0.080 0.000 2.575 4 S HA 0.084 4.756 4.470 0.336 0.000 0.295 4 S C 0.003 174.659 174.600 0.093 0.000 1.267 4 S CA -0.410 57.845 58.200 0.091 0.000 1.074 4 S CB -0.060 63.209 63.200 0.115 0.000 0.829 4 S HN 0.295 nan 8.310 nan 0.000 0.497 5 I N 5.577 126.195 120.570 0.079 0.000 2.307 5 I HA 0.332 4.703 4.170 0.336 0.000 0.289 5 I C 0.329 176.490 176.117 0.073 0.000 1.021 5 I CA -0.693 60.650 61.300 0.072 0.000 1.224 5 I CB 0.942 38.973 38.000 0.053 0.000 1.376 5 I HN 0.551 nan 8.210 nan 0.000 0.470 6 K N 3.922 124.366 120.400 0.073 0.000 2.326 6 K HA 0.268 4.790 4.320 0.336 0.000 0.275 6 K C 0.679 177.295 176.600 0.026 0.000 1.018 6 K CA -0.152 56.172 56.287 0.063 0.000 0.962 6 K CB 0.542 33.069 32.500 0.044 0.000 0.953 6 K HN 0.722 nan 8.250 nan 0.000 0.475 7 T N -0.168 114.398 114.554 0.019 0.000 2.816 7 T HA 0.230 4.781 4.350 0.336 0.000 0.282 7 T C -1.747 172.933 174.700 -0.032 0.000 0.993 7 T CA -1.707 60.394 62.100 0.001 0.000 0.994 7 T CB 0.871 69.746 68.868 0.011 0.000 1.025 7 T HN 0.257 nan 8.240 nan 0.000 0.529 8 P HA -0.056 nan 4.420 nan 0.000 0.216 8 P C 1.166 178.423 177.300 -0.072 0.000 1.150 8 P CA 1.043 64.115 63.100 -0.048 0.000 0.837 8 P CB 0.002 31.683 31.700 -0.032 0.000 0.786 9 E N -0.479 119.683 120.200 -0.064 0.000 2.077 9 E HA -0.172 4.380 4.350 0.336 0.000 0.193 9 E C 1.706 178.202 176.600 -0.173 0.000 0.989 9 E CA 1.245 57.595 56.400 -0.084 0.000 0.800 9 E CB -0.914 28.760 29.700 -0.043 0.000 0.746 9 E HN 0.281 nan 8.360 nan 0.000 0.452 10 D N 0.414 120.697 120.400 -0.196 0.000 2.117 10 D HA -0.111 4.731 4.640 0.336 0.000 0.197 10 D C 1.985 177.982 176.300 -0.505 0.000 0.987 10 D CA 0.835 54.560 54.000 -0.458 0.000 0.829 10 D CB -0.208 40.466 40.800 -0.210 0.000 0.961 10 D HN 0.195 nan 8.370 nan 0.000 0.460 11 I N 0.749 121.169 120.570 -0.249 0.000 2.286 11 I HA -0.251 4.120 4.170 0.336 0.000 0.248 11 I C 2.359 178.362 176.117 -0.190 0.000 1.115 11 I CA 0.963 62.152 61.300 -0.185 0.000 1.392 11 I CB -0.132 37.806 38.000 -0.104 0.000 1.065 11 I HN -0.075 nan 8.210 nan 0.000 0.418 12 E N 1.732 121.826 120.200 -0.177 0.000 2.110 12 E HA -0.221 4.331 4.350 0.336 0.000 0.193 12 E C 2.010 178.506 176.600 -0.173 0.000 0.988 12 E CA 1.611 57.925 56.400 -0.143 0.000 0.804 12 E CB -0.060 29.576 29.700 -0.106 0.000 0.745 12 E HN 0.308 nan 8.360 nan 0.000 0.458 13 K N -0.561 119.668 120.400 -0.285 0.000 2.148 13 K HA -0.064 4.458 4.320 0.336 0.000 0.204 13 K C 2.037 178.499 176.600 -0.230 0.000 1.050 13 K CA 1.322 57.438 56.287 -0.285 0.000 0.942 13 K CB -0.091 32.137 32.500 -0.453 0.000 0.724 13 K HN 0.214 nan 8.250 nan 0.000 0.446 14 M N 0.447 119.871 119.600 -0.293 0.000 2.229 14 M HA -0.103 4.578 4.480 0.336 0.000 0.264 14 M C 1.905 178.169 176.300 -0.061 0.000 1.063 14 M CA 1.491 56.723 55.300 -0.114 0.000 1.114 14 M CB -0.659 31.882 32.600 -0.097 0.000 1.387 14 M HN 0.113 nan 8.290 nan 0.000 0.420 15 R N -0.451 119.998 120.500 -0.084 0.000 2.081 15 R HA -0.092 4.449 4.340 0.336 0.000 0.235 15 R C 2.261 178.538 176.300 -0.038 0.000 1.131 15 R CA 1.218 57.283 56.100 -0.058 0.000 0.960 15 R CB -0.497 29.764 30.300 -0.065 0.000 0.856 15 R HN 0.203 nan 8.270 nan 0.000 0.436 16 V N 0.887 120.775 119.914 -0.043 0.000 2.295 16 V HA -0.254 4.068 4.120 0.336 0.000 0.246 16 V C 2.415 178.501 176.094 -0.013 0.000 1.049 16 V CA 2.094 64.378 62.300 -0.027 0.000 1.024 16 V CB -0.676 31.130 31.823 -0.029 0.000 0.648 16 V HN 0.420 nan 8.190 nan 0.000 0.447 17 A N 0.234 123.051 122.820 -0.004 0.000 1.929 17 A HA 0.016 4.538 4.320 0.336 0.000 0.216 17 A C 2.377 179.970 177.584 0.015 0.000 1.176 17 A CA 1.639 53.680 52.037 0.007 0.000 0.628 17 A CB -1.033 17.988 19.000 0.035 0.000 0.816 17 A HN 0.525 nan 8.150 nan 0.000 0.444 18 G N -0.459 108.353 108.800 0.019 0.000 2.408 18 G HA2 -0.217 3.945 3.960 0.336 0.000 0.217 18 G HA3 -0.217 3.945 3.960 0.336 0.000 0.217 18 G C 1.718 176.640 174.900 0.037 0.000 1.150 18 G CA 0.942 46.062 45.100 0.033 0.000 0.776 18 G HN 0.557 nan 8.290 nan 0.000 0.542 19 R N 0.002 120.513 120.500 0.019 0.000 2.073 19 R HA 0.056 4.598 4.340 0.336 0.000 0.234 19 R C 2.505 178.829 176.300 0.041 0.000 1.134 19 R CA 1.031 57.147 56.100 0.026 0.000 0.952 19 R CB -0.383 29.922 30.300 0.008 0.000 0.850 19 R HN 0.378 nan 8.270 nan 0.000 0.433 20 L N 0.441 121.680 121.223 0.026 0.000 2.012 20 L HA -0.166 4.376 4.340 0.336 0.000 0.210 20 L C 2.796 179.705 176.870 0.064 0.000 1.073 20 L CA 1.432 56.291 54.840 0.031 0.000 0.748 20 L CB -0.671 41.381 42.059 -0.011 0.000 0.891 20 L HN 0.350 nan 8.230 nan 0.000 0.431 21 A N 0.096 122.948 122.820 0.053 0.000 1.908 21 A HA -0.238 4.283 4.320 0.336 0.000 0.218 21 A C 2.537 180.180 177.584 0.099 0.000 1.181 21 A CA 1.990 54.068 52.037 0.069 0.000 0.627 21 A CB -0.802 18.233 19.000 0.058 0.000 0.818 21 A HN 0.431 nan 8.150 nan 0.000 0.445 22 A N -0.315 122.566 122.820 0.102 0.000 1.902 22 A HA -0.192 4.330 4.320 0.336 0.000 0.217 22 A C 1.918 179.574 177.584 0.120 0.000 1.181 22 A CA 1.688 53.795 52.037 0.117 0.000 0.623 22 A CB -0.536 18.532 19.000 0.113 0.000 0.818 22 A HN 0.660 nan 8.150 nan 0.000 0.443 23 E N -0.335 119.941 120.200 0.127 0.000 2.208 23 E HA -0.075 4.477 4.350 0.336 0.000 0.193 23 E C 1.916 178.634 176.600 0.196 0.000 0.988 23 E CA 0.935 57.431 56.400 0.161 0.000 0.828 23 E CB -0.222 29.588 29.700 0.183 0.000 0.763 23 E HN 0.428 nan 8.360 nan 0.000 0.478 24 V N 1.581 121.621 119.914 0.211 0.000 2.332 24 V HA -0.272 4.050 4.120 0.336 0.000 0.248 24 V C 2.268 178.415 176.094 0.088 0.000 1.055 24 V CA 1.541 63.941 62.300 0.166 0.000 1.038 24 V CB -0.416 31.505 31.823 0.162 0.000 0.651 24 V HN 0.290 nan 8.190 nan 0.000 0.450 25 L N -0.559 120.744 121.223 0.133 0.000 2.156 25 L HA -0.123 4.419 4.340 0.336 0.000 0.208 25 L C 2.577 179.573 176.870 0.210 0.000 1.095 25 L CA 1.336 56.297 54.840 0.201 0.000 0.770 25 L CB -0.531 41.634 42.059 0.178 0.000 0.914 25 L HN 0.403 nan 8.230 nan 0.000 0.439 26 E N -0.241 120.039 120.200 0.134 0.000 2.047 26 E HA -0.258 4.294 4.350 0.336 0.000 0.191 26 E C 2.202 178.843 176.600 0.068 0.000 0.987 26 E CA 1.104 57.569 56.400 0.109 0.000 0.799 26 E CB -0.172 29.578 29.700 0.084 0.000 0.752 26 E HN 0.325 nan 8.360 nan 0.000 0.449 27 M N 1.039 120.629 119.600 -0.017 0.000 2.108 27 M HA -0.172 4.509 4.480 0.336 0.000 0.261 27 M C 2.207 178.518 176.300 0.017 0.000 1.066 27 M CA 1.423 56.640 55.300 -0.139 0.000 1.107 27 M CB -0.299 31.922 32.600 -0.631 0.000 1.356 27 M HN 0.138 nan 8.290 nan 0.000 0.406 28 I N 0.983 121.568 120.570 0.025 0.000 2.546 28 I HA -0.171 4.200 4.170 0.336 0.000 0.255 28 I C 2.312 178.497 176.117 0.115 0.000 1.163 28 I CA 1.036 62.382 61.300 0.076 0.000 1.457 28 I CB -0.606 37.347 38.000 -0.078 0.000 1.092 28 I HN 0.362 nan 8.210 nan 0.000 0.434 29 E N 1.329 121.599 120.200 0.118 0.000 2.086 29 E HA -0.226 4.326 4.350 0.336 0.000 0.200 29 E C -0.579 176.025 176.600 0.007 0.000 1.012 29 E CA 2.045 58.533 56.400 0.146 0.000 0.812 29 E CB -1.304 28.558 29.700 0.269 0.000 0.743 29 E HN 0.330 nan 8.360 nan 0.000 0.453 30 P HA -0.126 nan 4.420 nan 0.000 0.222 30 P C 0.740 177.845 177.300 -0.325 0.000 1.147 30 P CA 1.226 64.173 63.100 -0.254 0.000 0.790 30 P CB -0.407 31.042 31.700 -0.418 0.000 0.780 31 Y N -1.208 119.029 120.300 -0.105 0.000 2.517 31 Y HA 0.045 4.796 4.550 0.336 0.000 0.281 31 Y C 1.229 177.045 175.900 -0.140 0.000 1.125 31 Y CA -0.109 57.923 58.100 -0.114 0.000 1.283 31 Y CB -0.502 37.882 38.460 -0.127 0.000 1.042 31 Y HN -0.339 nan 8.280 nan 0.000 0.547 32 V N 3.144 123.017 119.914 -0.069 0.000 2.324 32 V HA 0.076 4.397 4.120 0.336 0.000 0.244 32 V C -0.079 175.972 176.094 -0.070 0.000 1.144 32 V CA 0.126 62.334 62.300 -0.153 0.000 1.158 32 V CB -0.960 30.622 31.823 -0.403 0.000 1.254 32 V HN 0.082 nan 8.190 nan 0.000 0.492 33 K N 4.235 124.608 120.400 -0.045 0.000 2.508 33 K HA 0.547 5.069 4.320 0.336 0.000 0.260 33 K C -2.958 173.631 176.600 -0.017 0.000 0.949 33 K CA -2.557 53.716 56.287 -0.025 0.000 0.834 33 K CB 2.197 34.682 32.500 -0.025 0.000 1.365 33 K HN 0.042 nan 8.250 nan 0.000 0.437 34 P HA 0.025 nan 4.420 nan 0.000 0.265 34 P C 0.673 177.969 177.300 -0.008 0.000 1.187 34 P CA 1.046 64.141 63.100 -0.007 0.000 0.766 34 P CB 0.387 32.085 31.700 -0.003 0.000 0.820 35 G N 0.961 109.756 108.800 -0.007 0.000 2.184 35 G HA2 -0.248 3.914 3.960 0.336 0.000 0.264 35 G HA3 -0.248 3.914 3.960 0.336 0.000 0.264 35 G C 0.261 175.156 174.900 -0.007 0.000 0.975 35 G CA 0.075 45.172 45.100 -0.006 0.000 0.642 35 G HN 0.668 nan 8.290 nan 0.000 0.536 36 V N 1.776 121.684 119.914 -0.010 0.000 2.775 36 V HA 0.645 4.967 4.120 0.336 0.000 0.299 36 V C 1.022 177.105 176.094 -0.019 0.000 1.062 36 V CA 0.538 62.831 62.300 -0.011 0.000 1.063 36 V CB 1.588 33.405 31.823 -0.009 0.000 0.994 36 V HN 1.258 nan 8.190 nan 0.000 0.483 37 S N 2.926 118.614 115.700 -0.021 0.000 2.617 37 S HA 0.268 4.939 4.470 0.336 0.000 0.283 37 S C 1.145 175.725 174.600 -0.034 0.000 1.189 37 S CA 0.123 58.308 58.200 -0.024 0.000 1.036 37 S CB 1.468 64.656 63.200 -0.021 0.000 1.014 37 S HN 1.083 nan 8.310 nan 0.000 0.522 38 T N -0.406 114.128 114.554 -0.032 0.000 2.915 38 T HA 0.056 4.608 4.350 0.336 0.000 0.269 38 T C 1.964 176.640 174.700 -0.040 0.000 1.071 38 T CA 1.054 63.131 62.100 -0.038 0.000 1.132 38 T CB -1.219 67.635 68.868 -0.023 0.000 0.878 38 T HN 0.837 nan 8.240 nan 0.000 0.479 39 G N 1.405 110.183 108.800 -0.036 0.000 2.440 39 G HA2 -0.243 3.918 3.960 0.336 0.000 0.218 39 G HA3 -0.243 3.918 3.960 0.336 0.000 0.218 39 G C 1.462 176.332 174.900 -0.050 0.000 1.154 39 G CA 1.089 46.164 45.100 -0.041 0.000 0.767 39 G HN 0.608 nan 8.290 nan 0.000 0.552 40 E N 0.471 120.640 120.200 -0.051 0.000 2.058 40 E HA -0.083 4.469 4.350 0.336 0.000 0.194 40 E C 2.510 179.051 176.600 -0.098 0.000 0.997 40 E CA 0.875 57.236 56.400 -0.065 0.000 0.801 40 E CB -0.452 29.218 29.700 -0.051 0.000 0.746 40 E HN 0.447 nan 8.360 nan 0.000 0.450 41 L N 0.345 121.511 121.223 -0.096 0.000 2.042 41 L HA -0.189 4.353 4.340 0.336 0.000 0.210 41 L C 2.382 179.183 176.870 -0.116 0.000 1.076 41 L CA 1.831 56.594 54.840 -0.129 0.000 0.749 41 L CB -0.592 41.394 42.059 -0.121 0.000 0.893 41 L HN 0.285 nan 8.230 nan 0.000 0.432 42 D N -0.087 120.269 120.400 -0.074 0.000 2.123 42 D HA -0.204 4.637 4.640 0.336 0.000 0.196 42 D C 2.306 178.572 176.300 -0.056 0.000 0.992 42 D CA 1.302 55.273 54.000 -0.049 0.000 0.833 42 D CB 0.122 40.904 40.800 -0.030 0.000 0.954 42 D HN 0.091 nan 8.370 nan 0.000 0.455 43 R N -0.140 120.319 120.500 -0.069 0.000 2.094 43 R HA -0.131 4.410 4.340 0.336 0.000 0.239 43 R C 2.594 178.841 176.300 -0.087 0.000 1.137 43 R CA 1.553 57.613 56.100 -0.068 0.000 0.943 43 R CB -0.532 29.727 30.300 -0.067 0.000 0.850 43 R HN 0.362 nan 8.270 nan 0.000 0.433 44 I N 0.146 120.625 120.570 -0.151 0.000 2.163 44 I HA -0.378 3.994 4.170 0.336 0.000 0.243 44 I C 2.580 178.612 176.117 -0.141 0.000 1.085 44 I CA 1.164 62.328 61.300 -0.227 0.000 1.347 44 I CB -0.392 37.322 38.000 -0.477 0.000 1.044 44 I HN 0.280 nan 8.210 nan 0.000 0.408 45 C N 0.243 119.477 119.300 -0.111 0.000 2.432 45 C HA -0.174 4.488 4.460 0.336 0.000 0.277 45 C C 2.749 177.762 174.990 0.039 0.000 1.249 45 C CA 1.206 60.211 59.018 -0.022 0.000 1.725 45 C CB -1.467 26.260 27.740 -0.022 0.000 2.028 45 C HN 0.569 nan 8.230 nan 0.000 0.477 46 N N 0.725 119.429 118.700 0.007 0.000 2.120 46 N HA -0.161 4.780 4.740 0.336 0.000 0.188 46 N C 1.101 176.625 175.510 0.022 0.000 1.024 46 N CA 1.695 54.753 53.050 0.014 0.000 0.852 46 N CB -0.262 38.225 38.487 0.000 0.000 1.003 46 N HN 0.451 nan 8.380 nan 0.000 0.424 47 D N -0.096 120.316 120.400 0.019 0.000 2.104 47 D HA -0.179 4.663 4.640 0.336 0.000 0.194 47 D C 1.660 177.991 176.300 0.052 0.000 0.994 47 D CA 0.985 55.000 54.000 0.025 0.000 0.830 47 D CB -0.642 40.165 40.800 0.011 0.000 0.959 47 D HN 0.403 nan 8.370 nan 0.000 0.452 48 Y N 0.927 121.188 120.300 -0.065 0.000 2.097 48 Y HA -0.209 4.541 4.550 0.334 0.000 0.282 48 Y C 2.325 178.188 175.900 -0.062 0.000 1.152 48 Y CA 1.341 59.403 58.100 -0.064 0.000 1.136 48 Y CB -0.197 38.225 38.460 -0.062 0.000 0.975 48 Y HN -0.083 nan 8.280 nan 0.000 0.498 49 I N -1.040 119.536 120.570 0.010 0.000 2.151 49 I HA -0.366 4.006 4.170 0.336 0.000 0.243 49 I C 2.073 178.134 176.117 -0.094 0.000 1.080 49 I CA 1.524 62.785 61.300 -0.066 0.000 1.339 49 I CB -0.466 37.535 38.000 0.001 0.000 1.039 49 I HN 0.145 nan 8.210 nan 0.000 0.409 50 V N 0.451 120.338 119.914 -0.045 0.000 2.379 50 V HA -0.164 4.157 4.120 0.336 0.000 0.243 50 V C 1.814 177.923 176.094 0.026 0.000 1.035 50 V CA 2.002 64.299 62.300 -0.005 0.000 1.035 50 V CB -0.727 31.102 31.823 0.009 0.000 0.673 50 V HN 0.423 nan 8.190 nan 0.000 0.457 51 N N -0.578 118.108 118.700 -0.023 0.000 2.290 51 N HA -0.065 4.877 4.740 0.336 0.000 0.179 51 N C 1.741 177.142 175.510 -0.182 0.000 1.016 51 N CA 1.025 54.077 53.050 0.002 0.000 0.871 51 N CB 0.209 38.696 38.487 0.001 0.000 0.987 51 N HN 0.548 nan 8.380 nan 0.000 0.431 52 E N 0.851 120.834 120.200 -0.362 0.000 2.094 52 E HA 0.026 4.578 4.350 0.336 0.000 0.193 52 E C 1.497 177.641 176.600 -0.760 0.000 0.950 52 E CA 0.384 56.455 56.400 -0.549 0.000 0.842 52 E CB 0.055 29.440 29.700 -0.525 0.000 0.816 52 E HN 0.264 nan 8.360 nan 0.000 0.465 53 Q N 0.295 119.724 119.800 -0.619 0.000 2.436 53 Q HA -0.057 4.485 4.340 0.336 0.000 0.209 53 Q C -0.444 175.400 176.000 -0.261 0.000 0.965 53 Q CA 0.339 55.881 55.803 -0.435 0.000 0.910 53 Q CB 0.091 28.626 28.738 -0.338 0.000 0.980 53 Q HN 0.315 nan 8.270 nan 0.000 0.491 54 H N -1.431 117.563 119.070 -0.126 0.000 2.604 54 H HA -0.165 4.592 4.556 0.335 0.000 0.321 54 H C -0.350 174.931 175.328 -0.078 0.000 1.132 54 H CA 0.861 56.858 56.048 -0.085 0.000 1.129 54 H CB -1.831 27.889 29.762 -0.069 0.000 1.526 54 H HN 0.412 nan 8.280 nan 0.000 0.415 55 A N -0.372 122.449 122.820 0.003 0.000 2.443 55 A HA 0.897 5.418 4.320 0.336 0.000 0.278 55 A C 0.215 177.776 177.584 -0.039 0.000 1.252 55 A CA -0.098 51.919 52.037 -0.034 0.000 0.816 55 A CB 1.925 20.887 19.000 -0.065 0.000 1.369 55 A HN 0.604 nan 8.150 nan 0.000 0.446 56 V N -2.138 117.736 119.914 -0.065 0.000 2.962 56 V HA 0.794 5.115 4.120 0.336 0.000 0.313 56 V C 0.086 176.132 176.094 -0.079 0.000 1.099 56 V CA -0.274 61.991 62.300 -0.059 0.000 0.971 56 V CB 1.309 33.099 31.823 -0.055 0.000 1.028 56 V HN 1.273 nan 8.190 nan 0.000 0.430 57 S N 2.344 118.015 115.700 -0.048 0.000 2.533 57 S HA 0.499 5.170 4.470 0.336 0.000 0.282 57 S C 1.304 175.859 174.600 -0.076 0.000 1.304 57 S CA 0.164 58.334 58.200 -0.050 0.000 1.063 57 S CB 0.921 64.123 63.200 0.003 0.000 0.881 57 S HN 1.751 nan 8.310 nan 0.000 0.493 58 A N 4.050 126.764 122.820 -0.177 0.000 2.119 58 A HA 0.056 4.578 4.320 0.336 0.000 0.216 58 A C 2.080 179.634 177.584 -0.049 0.000 1.152 58 A CA 0.741 52.621 52.037 -0.262 0.000 0.708 58 A CB -0.811 17.749 19.000 -0.733 0.000 0.805 58 A HN 0.925 nan 8.150 nan 0.000 0.460 59 C N -1.200 118.134 119.300 0.056 0.000 2.485 59 C HA 0.190 4.851 4.460 0.336 0.000 0.278 59 C C 1.077 176.249 174.990 0.303 0.000 1.356 59 C CA -0.421 58.727 59.018 0.217 0.000 1.747 59 C CB -1.374 26.415 27.740 0.082 0.000 2.001 59 C HN 0.569 nan 8.230 nan 0.000 0.501 60 L N 1.867 123.214 121.223 0.206 0.000 2.597 60 L HA 0.438 4.980 4.340 0.336 0.000 0.271 60 L C 1.164 178.146 176.870 0.186 0.000 1.157 60 L CA 1.516 56.460 54.840 0.174 0.000 0.928 60 L CB -0.456 41.655 42.059 0.087 0.000 1.216 60 L HN 0.552 nan 8.230 nan 0.000 0.481 61 G N 3.321 112.233 108.800 0.186 0.000 2.217 61 G HA2 -0.346 3.816 3.960 0.336 0.000 0.246 61 G HA3 -0.346 3.816 3.960 0.336 0.000 0.246 61 G C 0.076 175.156 174.900 0.301 0.000 0.990 61 G CA 0.214 45.429 45.100 0.192 0.000 0.627 61 G HN 0.693 nan 8.290 nan 0.000 0.522 62 Y N 3.001 123.451 120.300 0.250 0.000 2.537 62 Y HA 0.405 5.130 4.550 0.292 0.000 0.339 62 Y C 1.609 177.789 175.900 0.467 0.000 1.066 62 Y CA 0.456 58.760 58.100 0.339 0.000 1.357 62 Y CB -0.489 38.199 38.460 0.380 0.000 1.175 62 Y HN 0.479 nan 8.280 nan 0.000 0.525 63 H N 3.539 122.565 119.070 -0.074 0.000 2.781 63 H HA -0.252 4.506 4.556 0.338 0.000 0.301 63 H C 1.371 176.889 175.328 0.318 0.000 1.124 63 H CA 0.960 57.032 56.048 0.039 0.000 1.154 63 H CB -1.309 28.412 29.762 -0.068 0.000 1.355 63 H HN 1.118 nan 8.280 nan 0.000 0.385 64 G N -0.475 108.542 108.800 0.362 0.000 2.157 64 G HA2 -0.359 3.802 3.960 0.336 0.000 0.248 64 G HA3 -0.359 3.802 3.960 0.336 0.000 0.248 64 G C -0.014 175.093 174.900 0.346 0.000 0.979 64 G CA 0.212 45.517 45.100 0.341 0.000 0.650 64 G HN 0.621 nan 8.290 nan 0.000 0.529 65 Y N 2.542 122.895 120.300 0.088 0.000 2.721 65 Y HA 0.344 5.102 4.550 0.346 0.000 0.329 65 Y C -0.386 175.334 175.900 -0.299 0.000 1.211 65 Y CA -0.512 57.244 58.100 -0.574 0.000 1.512 65 Y CB 1.053 39.080 38.460 -0.721 0.000 1.249 65 Y HN 0.080 nan 8.280 nan 0.000 0.549 66 P HA -0.013 nan 4.420 nan 0.000 0.240 66 P C -0.480 176.535 177.300 -0.475 0.000 1.190 66 P CA 1.017 63.779 63.100 -0.563 0.000 0.781 66 P CB 0.634 32.061 31.700 -0.454 0.000 0.931 67 K N -1.228 118.779 120.400 -0.656 0.000 2.349 67 K HA 0.426 4.947 4.320 0.336 0.000 0.243 67 K C 0.972 177.618 176.600 0.077 0.000 1.058 67 K CA -0.668 55.480 56.287 -0.232 0.000 0.871 67 K CB 0.988 33.348 32.500 -0.233 0.000 1.337 67 K HN -0.323 nan 8.250 nan 0.000 0.469 68 S N -0.229 115.523 115.700 0.087 0.000 2.470 68 S HA 0.052 4.723 4.470 0.336 0.000 0.222 68 S C 0.792 175.463 174.600 0.118 0.000 1.024 68 S CA -0.122 58.139 58.200 0.101 0.000 0.931 68 S CB 0.233 63.458 63.200 0.041 0.000 0.791 68 S HN 0.462 nan 8.310 nan 0.000 0.513 69 V N -1.748 118.245 119.914 0.131 0.000 3.102 69 V HA 0.672 4.993 4.120 0.336 0.000 0.312 69 V C -0.851 175.316 176.094 0.121 0.000 1.135 69 V CA -1.392 60.961 62.300 0.089 0.000 1.022 69 V CB 1.203 33.056 31.823 0.051 0.000 1.056 69 V HN 0.092 nan 8.190 nan 0.000 0.436 70 C N 2.415 121.738 119.300 0.038 0.000 2.319 70 C HA 0.745 5.406 4.460 0.336 0.000 0.335 70 C C 0.053 175.078 174.990 0.059 0.000 1.274 70 C CA -0.322 58.730 59.018 0.056 0.000 1.806 70 C CB -0.361 27.363 27.740 -0.028 0.000 2.329 70 C HN 0.740 nan 8.230 nan 0.000 0.524 71 I N 3.002 123.614 120.570 0.069 0.000 2.411 71 I HA 0.285 4.656 4.170 0.336 0.000 0.284 71 I C -0.158 175.981 176.117 0.038 0.000 1.012 71 I CA 0.325 61.648 61.300 0.038 0.000 1.119 71 I CB 1.251 39.258 38.000 0.011 0.000 1.261 71 I HN 0.564 nan 8.210 nan 0.000 0.448 72 S N 7.087 122.802 115.700 0.025 0.000 2.530 72 S HA 0.625 5.296 4.470 0.336 0.000 0.322 72 S C -0.348 174.254 174.600 0.003 0.000 1.085 72 S CA -0.443 57.766 58.200 0.014 0.000 1.096 72 S CB 1.105 64.303 63.200 -0.005 0.000 0.988 72 S HN 0.344 nan 8.310 nan 0.000 0.466 73 I N 3.872 124.445 120.570 0.005 0.000 2.377 73 I HA 0.374 4.745 4.170 0.336 0.000 0.293 73 I C 0.610 176.723 176.117 -0.006 0.000 0.987 73 I CA -0.324 60.976 61.300 0.000 0.000 1.185 73 I CB 1.051 39.053 38.000 0.003 0.000 1.341 73 I HN 0.575 nan 8.210 nan 0.000 0.455 74 N N 3.964 122.656 118.700 -0.013 0.000 1.629 74 N HA -0.293 4.649 4.740 0.336 0.000 0.153 74 N C 1.156 176.651 175.510 -0.025 0.000 0.652 74 N CA 1.950 54.989 53.050 -0.018 0.000 1.156 74 N CB -0.668 37.813 38.487 -0.010 0.000 1.324 74 N HN 0.821 nan 8.380 nan 0.000 0.449 75 E N 2.454 122.643 120.200 -0.017 0.000 2.502 75 E HA 0.094 4.646 4.350 0.336 0.000 0.194 75 E C 0.116 176.707 176.600 -0.015 0.000 1.062 75 E CA 0.216 56.604 56.400 -0.019 0.000 0.867 75 E CB -0.157 29.537 29.700 -0.011 0.000 0.888 75 E HN 0.350 nan 8.360 nan 0.000 0.510 76 V N 2.127 122.035 119.914 -0.011 0.000 2.521 76 V HA -0.046 4.275 4.120 0.336 0.000 0.286 76 V C 1.600 177.675 176.094 -0.031 0.000 1.034 76 V CA -0.144 62.151 62.300 -0.008 0.000 1.045 76 V CB 1.388 33.216 31.823 0.009 0.000 0.974 76 V HN 0.024 nan 8.190 nan 0.000 0.480 77 V N 3.821 123.707 119.914 -0.046 0.000 2.379 77 V HA -0.001 4.320 4.120 0.336 0.000 0.243 77 V C 0.776 176.789 176.094 -0.135 0.000 1.035 77 V CA 1.539 63.793 62.300 -0.076 0.000 1.035 77 V CB 0.358 32.146 31.823 -0.059 0.000 0.673 77 V HN 1.100 nan 8.190 nan 0.000 0.457 78 C N -2.748 116.439 119.300 -0.188 0.000 3.275 78 C HA 0.552 5.214 4.460 0.336 0.000 0.340 78 C C 0.259 175.180 174.990 -0.115 0.000 1.366 78 C CA -0.533 58.333 59.018 -0.253 0.000 1.227 78 C CB 0.707 28.102 27.740 -0.575 0.000 1.512 78 C HN 0.738 nan 8.230 nan 0.000 0.461 79 H N -0.777 118.257 119.070 -0.061 0.000 2.992 79 H HA -0.134 4.618 4.556 0.328 0.000 0.266 79 H C 0.990 176.407 175.328 0.148 0.000 1.200 79 H CA 0.488 56.557 56.048 0.034 0.000 1.135 79 H CB -1.389 28.476 29.762 0.173 0.000 1.282 79 H HN 1.317 nan 8.280 nan 0.000 0.351 80 G N 1.318 110.229 108.800 0.185 0.000 2.202 80 G HA2 0.269 4.431 3.960 0.336 0.000 0.251 80 G HA3 0.269 4.431 3.960 0.336 0.000 0.251 80 G C 0.382 175.384 174.900 0.170 0.000 1.219 80 G CA -0.141 45.047 45.100 0.145 0.000 0.943 80 G HN 0.374 nan 8.290 nan 0.000 0.465 81 I N 4.641 125.295 120.570 0.139 0.000 2.325 81 I HA 0.139 4.511 4.170 0.336 0.000 0.291 81 I C -1.885 174.243 176.117 0.018 0.000 1.019 81 I CA -1.890 59.448 61.300 0.064 0.000 1.302 81 I CB 1.651 39.637 38.000 -0.024 0.000 1.401 81 I HN 0.257 nan 8.210 nan 0.000 0.485 82 P HA -0.040 nan 4.420 nan 0.000 0.261 82 P C -0.958 176.321 177.300 -0.035 0.000 1.173 82 P CA 0.536 63.626 63.100 -0.016 0.000 0.760 82 P CB 0.348 32.034 31.700 -0.022 0.000 0.783 83 D N 1.871 122.257 120.400 -0.025 0.000 2.886 83 D HA 0.100 4.942 4.640 0.336 0.000 0.216 83 D C -0.034 176.254 176.300 -0.020 0.000 1.256 83 D CA -0.478 53.508 54.000 -0.023 0.000 0.844 83 D CB 0.996 41.789 40.800 -0.011 0.000 1.669 83 D HN 0.034 nan 8.370 nan 0.000 0.513 84 D N 2.092 122.480 120.400 -0.020 0.000 2.224 84 D HA 0.011 4.853 4.640 0.336 0.000 0.205 84 D C 1.723 178.016 176.300 -0.012 0.000 0.965 84 D CA 1.201 55.191 54.000 -0.017 0.000 0.852 84 D CB -0.176 40.614 40.800 -0.018 0.000 0.947 84 D HN 0.468 nan 8.370 nan 0.000 0.494 85 A N 0.033 122.848 122.820 -0.008 0.000 2.168 85 A HA -0.068 4.454 4.320 0.336 0.000 0.215 85 A C 1.280 178.862 177.584 -0.004 0.000 1.152 85 A CA 0.393 52.427 52.037 -0.005 0.000 0.716 85 A CB -0.233 18.766 19.000 -0.001 0.000 0.794 85 A HN -0.065 nan 8.150 nan 0.000 0.465 86 K N 1.010 121.407 120.400 -0.005 0.000 2.250 86 K HA 0.504 5.026 4.320 0.336 0.000 0.280 86 K C -1.022 175.573 176.600 -0.009 0.000 1.098 86 K CA 0.021 56.306 56.287 -0.004 0.000 0.916 86 K CB -0.215 32.284 32.500 -0.002 0.000 1.209 86 K HN 0.329 nan 8.250 nan 0.000 0.461 87 L N 5.899 127.118 121.223 -0.007 0.000 2.295 87 L HA 0.415 4.957 4.340 0.336 0.000 0.285 87 L C -0.029 176.836 176.870 -0.009 0.000 1.035 87 L CA -1.047 53.787 54.840 -0.009 0.000 0.806 87 L CB 1.057 43.112 42.059 -0.006 0.000 1.214 87 L HN 0.385 nan 8.230 nan 0.000 0.426 88 L N 4.222 125.436 121.223 -0.014 0.000 2.461 88 L HA 0.283 4.825 4.340 0.336 0.000 0.272 88 L C 0.204 177.069 176.870 -0.007 0.000 1.197 88 L CA 0.077 54.909 54.840 -0.013 0.000 0.836 88 L CB 0.175 42.220 42.059 -0.024 0.000 1.105 88 L HN 0.684 nan 8.230 nan 0.000 0.477 89 K N 0.168 120.566 120.400 -0.003 0.000 2.533 89 K HA 0.304 4.826 4.320 0.336 0.000 0.272 89 K C -1.278 175.325 176.600 0.004 0.000 0.985 89 K CA -1.007 55.280 56.287 -0.000 0.000 0.876 89 K CB 1.493 33.994 32.500 0.001 0.000 1.452 89 K HN 0.365 nan 8.250 nan 0.000 0.439 90 D N 0.041 120.444 120.400 0.005 0.000 2.662 90 D HA 0.120 4.962 4.640 0.336 0.000 0.233 90 D C 1.086 177.392 176.300 0.009 0.000 1.129 90 D CA 3.030 57.035 54.000 0.008 0.000 0.851 90 D CB 0.025 40.829 40.800 0.007 0.000 1.152 90 D HN 0.823 nan 8.370 nan 0.000 0.507 91 G N 2.930 111.738 108.800 0.013 0.000 2.213 91 G HA2 -0.250 3.911 3.960 0.336 0.000 0.236 91 G HA3 -0.250 3.911 3.960 0.336 0.000 0.236 91 G C 0.068 174.976 174.900 0.013 0.000 0.991 91 G CA -0.059 45.049 45.100 0.013 0.000 0.629 91 G HN 0.603 nan 8.290 nan 0.000 0.517 92 D N 1.049 121.457 120.400 0.013 0.000 2.414 92 D HA 0.446 5.288 4.640 0.336 0.000 0.242 92 D C 1.201 177.512 176.300 0.018 0.000 1.129 92 D CA 0.400 54.407 54.000 0.011 0.000 0.885 92 D CB 0.890 41.696 40.800 0.009 0.000 1.198 92 D HN 0.807 nan 8.370 nan 0.000 0.437 93 I N -1.179 119.397 120.570 0.010 0.000 2.392 93 I HA 0.576 4.947 4.170 0.336 0.000 0.295 93 I C -0.894 175.231 176.117 0.013 0.000 0.985 93 I CA -0.744 60.563 61.300 0.012 0.000 1.221 93 I CB 1.595 39.588 38.000 -0.011 0.000 1.366 93 I HN -0.097 nan 8.210 nan 0.000 0.467 94 V N 5.719 125.659 119.914 0.043 0.000 2.569 94 V HA 0.367 4.689 4.120 0.336 0.000 0.301 94 V C -0.489 175.666 176.094 0.102 0.000 1.044 94 V CA -0.592 61.746 62.300 0.063 0.000 0.874 94 V CB 1.460 33.324 31.823 0.068 0.000 1.002 94 V HN 0.884 nan 8.190 nan 0.000 0.424 95 N N 4.866 123.587 118.700 0.036 0.000 2.426 95 N HA 0.560 5.502 4.740 0.336 0.000 0.275 95 N C -1.224 174.333 175.510 0.078 0.000 1.019 95 N CA -0.335 52.721 53.050 0.010 0.000 0.941 95 N CB 1.503 39.949 38.487 -0.069 0.000 1.123 95 N HN 0.663 nan 8.380 nan 0.000 0.486 96 I N 2.055 122.723 120.570 0.164 0.000 2.362 96 I HA 0.184 4.555 4.170 0.336 0.000 0.289 96 I C -0.469 175.704 176.117 0.094 0.000 0.994 96 I CA -0.785 60.595 61.300 0.133 0.000 1.158 96 I CB 1.686 39.785 38.000 0.164 0.000 1.315 96 I HN 0.361 nan 8.210 nan 0.000 0.451 97 D N 6.364 126.800 120.400 0.060 0.000 2.408 97 D HA 0.480 5.321 4.640 0.336 0.000 0.243 97 D C -1.129 175.209 176.300 0.064 0.000 1.075 97 D CA -0.242 53.792 54.000 0.057 0.000 0.832 97 D CB 2.021 42.852 40.800 0.052 0.000 1.162 97 D HN 0.102 nan 8.370 nan 0.000 0.515 98 V N 3.273 123.231 119.914 0.073 0.000 2.495 98 V HA 0.597 4.918 4.120 0.336 0.000 0.298 98 V C 0.014 176.140 176.094 0.053 0.000 1.031 98 V CA -0.539 61.797 62.300 0.061 0.000 0.871 98 V CB 2.069 33.934 31.823 0.069 0.000 0.988 98 V HN 0.640 nan 8.190 nan 0.000 0.432 99 T N 3.830 118.384 114.554 -0.000 0.000 2.928 99 T HA 0.606 5.158 4.350 0.336 0.000 0.296 99 T C -0.562 174.040 174.700 -0.163 0.000 1.000 99 T CA -0.503 61.535 62.100 -0.103 0.000 0.989 99 T CB 1.691 70.380 68.868 -0.299 0.000 1.005 99 T HN 0.764 nan 8.240 nan 0.000 0.442 100 V N 1.365 121.192 119.914 -0.147 0.000 2.815 100 V HA 0.807 5.129 4.120 0.336 0.000 0.314 100 V C -0.848 175.090 176.094 -0.259 0.000 1.064 100 V CA -1.175 61.030 62.300 -0.159 0.000 0.952 100 V CB 1.513 33.287 31.823 -0.082 0.000 1.020 100 V HN 0.870 nan 8.190 nan 0.000 0.439 101 I N 2.852 123.238 120.570 -0.306 0.000 2.378 101 I HA 0.708 5.079 4.170 0.336 0.000 0.291 101 I C -0.409 175.588 176.117 -0.199 0.000 0.992 101 I CA -0.576 60.479 61.300 -0.408 0.000 1.154 101 I CB 1.744 39.429 38.000 -0.524 0.000 1.315 101 I HN 0.673 nan 8.210 nan 0.000 0.448 102 K N 4.824 125.147 120.400 -0.128 0.000 2.565 102 K HA 0.285 4.807 4.320 0.336 0.000 0.249 102 K C -0.446 176.163 176.600 0.014 0.000 0.958 102 K CA -0.302 55.956 56.287 -0.047 0.000 0.806 102 K CB 0.932 33.416 32.500 -0.027 0.000 1.194 102 K HN 0.524 nan 8.250 nan 0.000 0.434 103 D N 3.649 124.058 120.400 0.015 0.000 2.772 103 D HA -0.180 4.662 4.640 0.336 0.000 0.233 103 D C 0.651 177.026 176.300 0.126 0.000 1.143 103 D CA 2.533 56.572 54.000 0.066 0.000 0.700 103 D CB -1.113 39.734 40.800 0.078 0.000 1.076 103 D HN 1.038 nan 8.370 nan 0.000 0.430 104 G N -1.962 106.836 108.800 -0.003 0.000 2.217 104 G HA2 -0.283 3.879 3.960 0.336 0.000 0.246 104 G HA3 -0.283 3.879 3.960 0.336 0.000 0.246 104 G C 0.282 174.984 174.900 -0.329 0.000 0.990 104 G CA 0.199 45.215 45.100 -0.139 0.000 0.627 104 G HN 0.457 nan 8.290 nan 0.000 0.522 105 F N 0.562 120.457 119.950 -0.092 0.000 2.522 105 F HA 0.736 5.463 4.527 0.335 0.000 0.324 105 F C 0.593 176.305 175.800 -0.146 0.000 1.077 105 F CA -0.945 57.035 58.000 -0.034 0.000 0.944 105 F CB 1.535 40.538 39.000 0.005 0.000 1.175 105 F HN 0.040 nan 8.300 nan 0.000 0.468 106 H N 0.154 119.271 119.070 0.080 0.000 2.467 106 H HA 0.623 5.408 4.556 0.382 0.000 0.331 106 H C 0.142 175.475 175.328 0.007 0.000 1.120 106 H CA -0.716 55.302 56.048 -0.050 0.000 1.270 106 H CB 1.472 31.143 29.762 -0.153 0.000 1.466 106 H HN 0.741 nan 8.280 nan 0.000 0.504 107 G N 1.230 110.065 108.800 0.060 0.000 2.590 107 G HA2 0.414 4.575 3.960 0.336 0.000 0.310 107 G HA3 0.414 4.575 3.960 0.336 0.000 0.310 107 G C -1.366 173.567 174.900 0.055 0.000 1.347 107 G CA -0.482 44.657 45.100 0.065 0.000 0.963 107 G HN 0.592 nan 8.290 nan 0.000 0.494 108 D N 0.320 120.782 120.400 0.102 0.000 2.686 108 D HA 0.638 5.480 4.640 0.336 0.000 0.249 108 D C -0.756 175.628 176.300 0.141 0.000 1.260 108 D CA -0.204 53.882 54.000 0.143 0.000 0.910 108 D CB 2.137 43.098 40.800 0.267 0.000 1.323 108 D HN 0.375 nan 8.370 nan 0.000 0.561 109 T N 1.064 115.689 114.554 0.118 0.000 2.885 109 T HA 0.681 5.232 4.350 0.336 0.000 0.322 109 T C -1.604 173.124 174.700 0.047 0.000 1.387 109 T CA -0.365 61.784 62.100 0.082 0.000 1.041 109 T CB 1.006 69.939 68.868 0.108 0.000 1.287 109 T HN 0.416 nan 8.240 nan 0.000 0.491 110 S N 2.348 118.037 115.700 -0.018 0.000 2.607 110 S HA 0.907 5.579 4.470 0.336 0.000 0.273 110 S C -1.422 173.077 174.600 -0.169 0.000 1.148 110 S CA -0.883 57.288 58.200 -0.048 0.000 0.833 110 S CB 2.082 65.261 63.200 -0.036 0.000 1.130 110 S HN 1.110 nan 8.310 nan 0.000 0.470 111 K N 0.126 120.363 120.400 -0.271 0.000 2.522 111 K HA 0.641 5.162 4.320 0.336 0.000 0.275 111 K C -1.212 174.959 176.600 -0.715 0.000 1.006 111 K CA -1.134 54.783 56.287 -0.617 0.000 0.890 111 K CB 1.212 33.434 32.500 -0.462 0.000 1.475 111 K HN 0.480 nan 8.250 nan 0.000 0.441 112 M N 1.659 120.623 119.600 -1.059 0.000 2.318 112 M HA 0.424 5.106 4.480 0.336 0.000 0.347 112 M C -1.133 174.885 176.300 -0.470 0.000 1.175 112 M CA -0.347 54.614 55.300 -0.565 0.000 1.075 112 M CB 0.167 32.471 32.600 -0.492 0.000 1.614 112 M HN 0.571 nan 8.290 nan 0.000 0.456 113 F N 2.473 122.357 119.950 -0.109 0.000 2.495 113 F HA 0.604 5.332 4.527 0.334 0.000 0.327 113 F C 0.132 175.912 175.800 -0.032 0.000 1.103 113 F CA -0.649 57.324 58.000 -0.045 0.000 0.949 113 F CB 1.354 40.334 39.000 -0.034 0.000 1.142 113 F HN 0.360 nan 8.300 nan 0.000 0.457 114 I N 3.435 124.096 120.570 0.152 0.000 2.377 114 I HA 0.385 4.757 4.170 0.336 0.000 0.293 114 I C -0.818 175.353 176.117 0.090 0.000 0.987 114 I CA -0.994 60.361 61.300 0.091 0.000 1.185 114 I CB 1.731 39.765 38.000 0.057 0.000 1.341 114 I HN 0.198 nan 8.210 nan 0.000 0.455 115 V N 6.163 126.114 119.914 0.061 0.000 2.407 115 V HA 0.561 4.883 4.120 0.336 0.000 0.278 115 V C 0.956 177.067 176.094 0.028 0.000 1.037 115 V CA 0.430 62.755 62.300 0.042 0.000 0.900 115 V CB 0.556 32.393 31.823 0.023 0.000 0.983 115 V HN 1.136 nan 8.190 nan 0.000 0.459 116 G N 5.934 114.748 108.800 0.024 0.000 2.596 116 G HA2 -0.267 3.895 3.960 0.336 0.000 0.304 116 G HA3 -0.267 3.895 3.960 0.336 0.000 0.304 116 G C 0.029 174.941 174.900 0.020 0.000 1.189 116 G CA 0.371 45.481 45.100 0.017 0.000 0.986 116 G HN 0.739 nan 8.290 nan 0.000 0.548 117 K N 2.060 122.470 120.400 0.017 0.000 2.264 117 K HA 0.480 5.002 4.320 0.336 0.000 0.277 117 K C -2.670 173.942 176.600 0.020 0.000 1.067 117 K CA -1.581 54.717 56.287 0.017 0.000 0.900 117 K CB 1.586 34.094 32.500 0.013 0.000 1.124 117 K HN 0.172 nan 8.250 nan 0.000 0.469 118 P HA -0.131 nan 4.420 nan 0.000 0.263 118 P C -0.074 177.239 177.300 0.021 0.000 1.168 118 P CA 0.432 63.547 63.100 0.025 0.000 0.759 118 P CB 0.338 32.054 31.700 0.027 0.000 0.782 119 T N 0.328 114.895 114.554 0.020 0.000 2.904 119 T HA 0.188 4.739 4.350 0.336 0.000 0.290 119 T C 1.330 176.045 174.700 0.025 0.000 1.018 119 T CA -0.595 61.517 62.100 0.020 0.000 1.075 119 T CB 0.414 69.292 68.868 0.017 0.000 0.986 119 T HN 0.010 nan 8.240 nan 0.000 0.523 120 I N 1.311 121.897 120.570 0.027 0.000 2.151 120 I HA -0.109 4.263 4.170 0.336 0.000 0.243 120 I C 2.384 178.529 176.117 0.046 0.000 1.080 120 I CA 1.481 62.801 61.300 0.034 0.000 1.339 120 I CB -1.018 37.000 38.000 0.031 0.000 1.039 120 I HN 0.756 nan 8.210 nan 0.000 0.409 121 M N 0.421 120.047 119.600 0.045 0.000 2.156 121 M HA 0.037 4.719 4.480 0.336 0.000 0.264 121 M C 2.231 178.554 176.300 0.039 0.000 1.067 121 M CA 1.937 57.274 55.300 0.061 0.000 1.131 121 M CB -1.391 31.241 32.600 0.052 0.000 1.368 121 M HN 0.185 nan 8.290 nan 0.000 0.416 122 G N -0.051 108.758 108.800 0.015 0.000 2.476 122 G HA2 -0.293 3.869 3.960 0.336 0.000 0.218 122 G HA3 -0.293 3.869 3.960 0.336 0.000 0.218 122 G C 1.499 176.409 174.900 0.018 0.000 1.164 122 G CA 1.167 46.266 45.100 -0.000 0.000 0.768 122 G HN 0.552 nan 8.290 nan 0.000 0.560 123 E N 0.807 121.028 120.200 0.035 0.000 2.058 123 E HA -0.198 4.353 4.350 0.336 0.000 0.194 123 E C 2.495 179.134 176.600 0.065 0.000 0.997 123 E CA 1.358 57.785 56.400 0.046 0.000 0.801 123 E CB -0.295 29.430 29.700 0.043 0.000 0.746 123 E HN 0.498 nan 8.360 nan 0.000 0.450 124 R N 0.030 120.583 120.500 0.089 0.000 2.073 124 R HA -0.161 4.381 4.340 0.336 0.000 0.234 124 R C 2.720 179.142 176.300 0.204 0.000 1.134 124 R CA 1.528 57.719 56.100 0.151 0.000 0.952 124 R CB -0.479 29.936 30.300 0.192 0.000 0.850 124 R HN 0.221 nan 8.270 nan 0.000 0.433 125 L N 0.582 121.863 121.223 0.096 0.000 2.042 125 L HA -0.193 4.349 4.340 0.336 0.000 0.210 125 L C 2.099 178.958 176.870 -0.018 0.000 1.076 125 L CA 1.745 56.496 54.840 -0.148 0.000 0.749 125 L CB -0.665 41.167 42.059 -0.379 0.000 0.893 125 L HN 0.341 nan 8.230 nan 0.000 0.432 126 C N -0.593 118.729 119.300 0.037 0.000 2.446 126 C HA -0.095 4.567 4.460 0.336 0.000 0.277 126 C C 2.892 177.957 174.990 0.125 0.000 1.275 126 C CA 0.975 60.071 59.018 0.130 0.000 1.727 126 C CB -1.005 26.808 27.740 0.123 0.000 2.010 126 C HN 0.620 nan 8.230 nan 0.000 0.486 127 R N 0.921 121.465 120.500 0.073 0.000 2.066 127 R HA -0.094 4.447 4.340 0.336 0.000 0.232 127 R C 1.987 178.311 176.300 0.039 0.000 1.131 127 R CA 1.687 57.796 56.100 0.016 0.000 0.955 127 R CB -0.262 30.062 30.300 0.040 0.000 0.851 127 R HN 0.294 nan 8.270 nan 0.000 0.432 128 I N 1.209 121.873 120.570 0.157 0.000 2.208 128 I HA -0.215 4.157 4.170 0.336 0.000 0.245 128 I C 2.076 178.354 176.117 0.267 0.000 1.097 128 I CA 1.588 63.054 61.300 0.276 0.000 1.363 128 I CB -1.429 36.770 38.000 0.332 0.000 1.051 128 I HN 0.282 nan 8.210 nan 0.000 0.413 129 T N 0.189 114.833 114.554 0.150 0.000 2.737 129 T HA -0.237 4.314 4.350 0.336 0.000 0.265 129 T C 1.867 176.529 174.700 -0.063 0.000 1.038 129 T CA 1.425 63.593 62.100 0.112 0.000 1.144 129 T CB -0.230 68.732 68.868 0.157 0.000 0.866 129 T HN 0.380 nan 8.240 nan 0.000 0.434 130 Q N 0.810 120.377 119.800 -0.389 0.000 2.061 130 Q HA -0.186 4.355 4.340 0.336 0.000 0.204 130 Q C 2.142 177.744 176.000 -0.664 0.000 0.984 130 Q CA 1.631 56.867 55.803 -0.944 0.000 0.846 130 Q CB -0.077 27.775 28.738 -1.476 0.000 0.902 130 Q HN 0.615 nan 8.270 nan 0.000 0.421 131 E N -0.016 119.975 120.200 -0.349 0.000 2.153 131 E HA -0.175 4.377 4.350 0.336 0.000 0.194 131 E C 2.098 178.530 176.600 -0.280 0.000 0.988 131 E CA 1.259 57.514 56.400 -0.240 0.000 0.811 131 E CB -0.053 29.635 29.700 -0.019 0.000 0.746 131 E HN 0.440 nan 8.360 nan 0.000 0.466 132 S N 1.018 116.666 115.700 -0.087 0.000 2.382 132 S HA -0.165 4.506 4.470 0.336 0.000 0.228 132 S C 2.060 176.647 174.600 -0.023 0.000 1.027 132 S CA 0.825 59.003 58.200 -0.037 0.000 0.991 132 S CB -0.260 63.083 63.200 0.239 0.000 0.823 132 S HN 0.210 nan 8.310 nan 0.000 0.469 133 L N 0.582 121.789 121.223 -0.026 0.000 2.017 133 L HA 0.035 4.576 4.340 0.336 0.000 0.208 133 L C 2.313 179.298 176.870 0.192 0.000 1.073 133 L CA 1.795 56.677 54.840 0.071 0.000 0.745 133 L CB -1.308 40.776 42.059 0.042 0.000 0.894 133 L HN 0.246 nan 8.230 nan 0.000 0.432 134 Y N 0.564 120.816 120.300 -0.080 0.000 2.128 134 Y HA -0.227 4.523 4.550 0.333 0.000 0.284 134 Y C 2.632 178.479 175.900 -0.090 0.000 1.154 134 Y CA 1.490 59.543 58.100 -0.077 0.000 1.149 134 Y CB -1.199 37.195 38.460 -0.110 0.000 0.976 134 Y HN 0.349 nan 8.280 nan 0.000 0.505 135 L N -0.781 120.448 121.223 0.010 0.000 2.083 135 L HA -0.104 4.438 4.340 0.336 0.000 0.209 135 L C 2.198 179.070 176.870 0.004 0.000 1.083 135 L CA 2.139 56.941 54.840 -0.063 0.000 0.752 135 L CB -1.372 40.550 42.059 -0.230 0.000 0.899 135 L HN 0.134 nan 8.230 nan 0.000 0.433 136 A N 1.196 124.041 122.820 0.040 0.000 1.902 136 A HA -0.144 4.378 4.320 0.336 0.000 0.217 136 A C 2.357 180.002 177.584 0.101 0.000 1.181 136 A CA 1.844 53.935 52.037 0.090 0.000 0.623 136 A CB -0.859 18.224 19.000 0.138 0.000 0.818 136 A HN 0.548 nan 8.150 nan 0.000 0.443 137 L N -1.025 120.258 121.223 0.099 0.000 2.079 137 L HA -0.204 4.338 4.340 0.336 0.000 0.210 137 L C 2.673 179.572 176.870 0.049 0.000 1.081 137 L CA 1.422 56.300 54.840 0.062 0.000 0.752 137 L CB -0.434 41.641 42.059 0.027 0.000 0.896 137 L HN 0.362 nan 8.230 nan 0.000 0.433 138 R N -0.639 119.889 120.500 0.046 0.000 2.316 138 R HA -0.009 4.533 4.340 0.336 0.000 0.202 138 R C 1.899 178.303 176.300 0.173 0.000 1.029 138 R CA 0.731 56.878 56.100 0.078 0.000 1.018 138 R CB -0.058 30.258 30.300 0.025 0.000 0.888 138 R HN 0.438 nan 8.270 nan 0.000 0.471 139 M N -0.057 119.603 119.600 0.100 0.000 2.492 139 M HA 0.073 4.755 4.480 0.336 0.000 0.255 139 M C 0.230 176.527 176.300 -0.005 0.000 1.139 139 M CA 0.186 55.512 55.300 0.044 0.000 1.096 139 M CB 0.849 33.473 32.600 0.040 0.000 1.360 139 M HN -0.209 nan 8.290 nan 0.000 0.480 140 V N 4.210 124.157 119.914 0.055 0.000 2.485 140 V HA 0.042 4.364 4.120 0.336 0.000 0.287 140 V C 0.057 176.142 176.094 -0.015 0.000 1.022 140 V CA 0.511 62.847 62.300 0.061 0.000 1.067 140 V CB -0.830 31.053 31.823 0.100 0.000 0.967 140 V HN 0.416 nan 8.190 nan 0.000 0.479 141 K N 4.583 124.959 120.400 -0.040 0.000 2.660 141 K HA 0.463 4.985 4.320 0.336 0.000 0.285 141 K C -3.420 173.157 176.600 -0.039 0.000 0.997 141 K CA -1.909 54.330 56.287 -0.080 0.000 0.861 141 K CB 1.475 33.807 32.500 -0.278 0.000 1.469 141 K HN 0.185 nan 8.250 nan 0.000 0.395 142 P HA -0.014 nan 4.420 nan 0.000 0.263 142 P C 0.719 178.006 177.300 -0.021 0.000 1.175 142 P CA 2.025 65.121 63.100 -0.005 0.000 0.761 142 P CB 0.475 32.174 31.700 -0.001 0.000 0.794 143 G N 2.677 111.471 108.800 -0.011 0.000 2.234 143 G HA2 -0.313 3.849 3.960 0.336 0.000 0.260 143 G HA3 -0.313 3.849 3.960 0.336 0.000 0.260 143 G C 0.325 175.210 174.900 -0.025 0.000 0.987 143 G CA -0.018 45.072 45.100 -0.017 0.000 0.625 143 G HN 0.615 nan 8.290 nan 0.000 0.532 144 I N 1.461 122.012 120.570 -0.031 0.000 2.836 144 I HA 0.283 4.654 4.170 0.336 0.000 0.285 144 I C 0.732 176.834 176.117 -0.026 0.000 1.174 144 I CA -0.473 60.809 61.300 -0.031 0.000 1.405 144 I CB 0.559 38.537 38.000 -0.037 0.000 1.385 144 I HN 0.333 nan 8.210 nan 0.000 0.594 145 N N 5.302 123.984 118.700 -0.031 0.000 2.509 145 N HA 0.169 5.111 4.740 0.336 0.000 0.287 145 N C 0.806 176.283 175.510 -0.055 0.000 1.121 145 N CA -0.662 52.361 53.050 -0.044 0.000 0.977 145 N CB 1.251 39.712 38.487 -0.043 0.000 1.167 145 N HN 0.695 nan 8.380 nan 0.000 0.476 146 L N 2.462 123.630 121.223 -0.091 0.000 2.131 146 L HA -0.151 4.391 4.340 0.336 0.000 0.210 146 L C 2.718 179.532 176.870 -0.094 0.000 1.092 146 L CA 0.969 55.740 54.840 -0.114 0.000 0.759 146 L CB -0.365 41.577 42.059 -0.196 0.000 0.903 146 L HN 0.685 nan 8.230 nan 0.000 0.435 147 R N 0.658 121.104 120.500 -0.089 0.000 2.103 147 R HA -0.229 4.312 4.340 0.336 0.000 0.242 147 R C 2.054 178.324 176.300 -0.050 0.000 1.142 147 R CA 1.922 57.972 56.100 -0.084 0.000 0.960 147 R CB -0.167 30.089 30.300 -0.074 0.000 0.858 147 R HN 0.444 nan 8.270 nan 0.000 0.439 148 E N 0.064 120.246 120.200 -0.030 0.000 2.130 148 E HA -0.235 4.317 4.350 0.336 0.000 0.196 148 E C 2.051 178.657 176.600 0.010 0.000 0.998 148 E CA 1.730 58.126 56.400 -0.007 0.000 0.806 148 E CB -0.156 29.539 29.700 -0.008 0.000 0.738 148 E HN 0.482 nan 8.360 nan 0.000 0.459 149 I N 0.443 121.017 120.570 0.008 0.000 2.277 149 I HA -0.110 4.261 4.170 0.336 0.000 0.243 149 I C 2.625 178.778 176.117 0.059 0.000 1.094 149 I CA 0.921 62.245 61.300 0.041 0.000 1.393 149 I CB -0.573 37.460 38.000 0.055 0.000 1.078 149 I HN 0.136 nan 8.210 nan 0.000 0.417 150 G N 0.828 109.639 108.800 0.017 0.000 2.469 150 G HA2 -0.287 3.875 3.960 0.336 0.000 0.219 150 G HA3 -0.287 3.875 3.960 0.336 0.000 0.219 150 G C 1.841 176.783 174.900 0.070 0.000 1.150 150 G CA 0.963 46.078 45.100 0.025 0.000 0.763 150 G HN 0.488 nan 8.290 nan 0.000 0.561 151 A N 0.968 123.813 122.820 0.041 0.000 1.930 151 A HA 0.340 4.862 4.320 0.336 0.000 0.217 151 A C 2.790 180.432 177.584 0.097 0.000 1.175 151 A CA 2.107 54.184 52.037 0.067 0.000 0.627 151 A CB -0.655 18.369 19.000 0.039 0.000 0.815 151 A HN 0.776 nan 8.150 nan 0.000 0.443 152 A N -0.160 122.713 122.820 0.089 0.000 1.930 152 A HA -0.008 4.513 4.320 0.336 0.000 0.217 152 A C 2.090 179.762 177.584 0.146 0.000 1.175 152 A CA 1.364 53.461 52.037 0.101 0.000 0.627 152 A CB -0.525 18.516 19.000 0.069 0.000 0.815 152 A HN 0.485 nan 8.150 nan 0.000 0.443 153 I N -0.703 119.962 120.570 0.157 0.000 2.202 153 I HA -0.291 4.081 4.170 0.336 0.000 0.242 153 I C 2.814 179.079 176.117 0.247 0.000 1.091 153 I CA 1.779 63.202 61.300 0.206 0.000 1.368 153 I CB -0.315 37.818 38.000 0.221 0.000 1.058 153 I HN 0.517 nan 8.210 nan 0.000 0.410 154 Q N 1.252 121.184 119.800 0.219 0.000 2.084 154 Q HA -0.258 4.284 4.340 0.336 0.000 0.202 154 Q C 2.326 178.426 176.000 0.168 0.000 0.978 154 Q CA 1.519 57.444 55.803 0.203 0.000 0.844 154 Q CB -0.013 28.853 28.738 0.212 0.000 0.898 154 Q HN 0.264 nan 8.270 nan 0.000 0.426 155 K N 0.019 120.516 120.400 0.161 0.000 2.032 155 K HA -0.189 4.332 4.320 0.336 0.000 0.209 155 K C 1.954 178.641 176.600 0.145 0.000 1.048 155 K CA 1.469 57.836 56.287 0.133 0.000 0.927 155 K CB -0.438 32.138 32.500 0.126 0.000 0.712 155 K HN 0.239 nan 8.250 nan 0.000 0.441 156 F N 1.357 121.339 119.950 0.053 0.000 2.075 156 F HA -0.201 4.527 4.527 0.335 0.000 0.297 156 F C 2.152 177.977 175.800 0.042 0.000 1.113 156 F CA 1.211 59.237 58.000 0.042 0.000 1.218 156 F CB -0.557 38.475 39.000 0.053 0.000 0.984 156 F HN -0.231 nan 8.300 nan 0.000 0.472 157 V N 0.674 120.657 119.914 0.116 0.000 2.287 157 V HA -0.328 3.994 4.120 0.336 0.000 0.248 157 V C 2.297 178.381 176.094 -0.016 0.000 1.053 157 V CA 2.476 64.819 62.300 0.071 0.000 1.027 157 V CB -0.705 31.247 31.823 0.215 0.000 0.646 157 V HN 0.382 nan 8.190 nan 0.000 0.447 158 E N 0.099 120.305 120.200 0.011 0.000 2.072 158 E HA -0.152 4.399 4.350 0.336 0.000 0.191 158 E C 2.290 178.828 176.600 -0.103 0.000 0.985 158 E CA 1.113 57.502 56.400 -0.018 0.000 0.801 158 E CB -0.401 29.312 29.700 0.022 0.000 0.750 158 E HN 0.581 nan 8.360 nan 0.000 0.452 159 A N 1.560 124.307 122.820 -0.122 0.000 2.093 159 A HA -0.230 4.291 4.320 0.336 0.000 0.222 159 A C 1.712 179.124 177.584 -0.287 0.000 1.162 159 A CA 1.345 53.278 52.037 -0.173 0.000 0.655 159 A CB -0.284 18.625 19.000 -0.152 0.000 0.805 159 A HN 0.082 nan 8.150 nan 0.000 0.461 160 E N -1.250 118.700 120.200 -0.417 0.000 2.465 160 E HA 0.195 4.746 4.350 0.336 0.000 0.191 160 E C 1.209 177.373 176.600 -0.727 0.000 1.053 160 E CA 0.573 56.584 56.400 -0.648 0.000 0.869 160 E CB -0.425 28.705 29.700 -0.949 0.000 0.977 160 E HN 0.775 nan 8.360 nan 0.000 0.483 161 G N 1.517 110.084 108.800 -0.389 0.000 2.225 161 G HA2 -0.279 3.883 3.960 0.336 0.000 0.267 161 G HA3 -0.279 3.883 3.960 0.336 0.000 0.267 161 G C -0.032 174.829 174.900 -0.065 0.000 1.024 161 G CA 0.352 45.318 45.100 -0.222 0.000 0.784 161 G HN 0.112 nan 8.290 nan 0.000 0.507 162 F N 0.395 120.317 119.950 -0.045 0.000 2.518 162 F HA 0.852 5.581 4.527 0.336 0.000 0.338 162 F C 0.850 176.642 175.800 -0.013 0.000 1.065 162 F CA -1.576 56.408 58.000 -0.027 0.000 1.012 162 F CB 1.640 40.623 39.000 -0.029 0.000 1.297 162 F HN 0.407 nan 8.300 nan 0.000 0.489 163 S N -0.509 115.314 115.700 0.205 0.000 2.570 163 S HA 0.781 5.453 4.470 0.336 0.000 0.286 163 S C -1.474 173.180 174.600 0.089 0.000 1.099 163 S CA -0.794 57.470 58.200 0.107 0.000 0.913 163 S CB 1.583 64.819 63.200 0.061 0.000 1.085 163 S HN 0.302 nan 8.310 nan 0.000 0.480 164 V N 2.589 122.548 119.914 0.075 0.000 2.383 164 V HA 0.319 4.640 4.120 0.336 0.000 0.275 164 V C 0.016 176.127 176.094 0.029 0.000 1.036 164 V CA -0.710 61.639 62.300 0.082 0.000 0.889 164 V CB 1.387 33.297 31.823 0.144 0.000 0.985 164 V HN 0.828 nan 8.190 nan 0.000 0.459 165 V N 7.442 127.392 119.914 0.059 0.000 2.540 165 V HA 0.111 4.433 4.120 0.336 0.000 0.297 165 V C 1.451 177.571 176.094 0.044 0.000 1.024 165 V CA -0.066 62.266 62.300 0.054 0.000 1.105 165 V CB 0.625 32.515 31.823 0.111 0.000 0.938 165 V HN 0.805 nan 8.190 nan 0.000 0.482 166 R N 3.127 123.579 120.500 -0.080 0.000 2.140 166 R HA 0.041 4.583 4.340 0.336 0.000 0.213 166 R C 1.734 178.014 176.300 -0.033 0.000 1.059 166 R CA 0.520 56.508 56.100 -0.187 0.000 1.000 166 R CB -0.062 30.026 30.300 -0.353 0.000 0.910 166 R HN 0.708 nan 8.270 nan 0.000 0.455 167 E N -0.550 119.582 120.200 -0.113 0.000 2.285 167 E HA -0.008 4.543 4.350 0.336 0.000 0.194 167 E C -0.354 175.932 176.600 -0.523 0.000 0.997 167 E CA 0.731 56.916 56.400 -0.359 0.000 0.845 167 E CB 0.073 29.412 29.700 -0.601 0.000 0.782 167 E HN 0.217 nan 8.360 nan 0.000 0.491 168 Y N -1.155 119.193 120.300 0.080 0.000 2.409 168 Y HA 0.446 5.187 4.550 0.319 0.000 0.339 168 Y C -0.154 175.869 175.900 0.205 0.000 1.033 168 Y CA -1.194 56.972 58.100 0.111 0.000 1.094 168 Y CB 1.312 39.818 38.460 0.077 0.000 1.210 168 Y HN -0.182 nan 8.280 nan 0.000 0.456 169 C N 1.183 120.675 119.300 0.320 0.000 2.889 169 C HA 0.782 5.444 4.460 0.336 0.000 0.307 169 C C 0.913 176.106 174.990 0.339 0.000 1.251 169 C CA -1.056 58.083 59.018 0.202 0.000 1.593 169 C CB 1.491 29.257 27.740 0.044 0.000 2.104 169 C HN 1.092 nan 8.230 nan 0.000 0.476 170 G N 0.048 108.988 108.800 0.234 0.000 2.684 170 G HA2 0.523 4.684 3.960 0.336 0.000 0.255 170 G HA3 0.523 4.684 3.960 0.336 0.000 0.255 170 G C -0.817 174.229 174.900 0.245 0.000 1.219 170 G CA 0.130 45.402 45.100 0.287 0.000 0.901 170 G HN 1.048 nan 8.290 nan 0.000 0.548 171 H N -3.141 116.064 119.070 0.226 0.000 3.064 171 H HA 0.572 5.316 4.556 0.312 0.000 0.352 171 H C 0.304 175.767 175.328 0.225 0.000 1.260 171 H CA -0.731 55.431 56.048 0.190 0.000 1.160 171 H CB 0.453 30.374 29.762 0.265 0.000 1.879 171 H HN 0.815 nan 8.280 nan 0.000 0.544 172 G N 0.765 109.713 108.800 0.247 0.000 2.568 172 G HA2 0.294 4.456 3.960 0.336 0.000 0.231 172 G HA3 0.294 4.456 3.960 0.336 0.000 0.231 172 G C -0.466 174.616 174.900 0.304 0.000 1.261 172 G CA 0.205 45.459 45.100 0.258 0.000 0.855 172 G HN 0.857 nan 8.290 nan 0.000 0.576 173 I N 0.584 121.296 120.570 0.237 0.000 2.841 173 I HA 0.669 5.040 4.170 0.336 0.000 0.298 173 I C 0.390 176.626 176.117 0.199 0.000 1.304 173 I CA 0.132 61.558 61.300 0.210 0.000 1.019 173 I CB 1.878 40.003 38.000 0.209 0.000 1.282 173 I HN 0.959 nan 8.210 nan 0.000 0.432 174 G N 4.943 113.858 108.800 0.191 0.000 2.667 174 G HA2 0.109 4.270 3.960 0.336 0.000 0.081 174 G HA3 0.109 4.270 3.960 0.336 0.000 0.081 174 G C 0.279 175.246 174.900 0.111 0.000 1.105 174 G CA -0.377 44.910 45.100 0.312 0.000 1.326 174 G HN 0.512 nan 8.290 nan 0.000 0.603 175 R N 0.556 120.926 120.500 -0.217 0.000 2.152 175 R HA 0.065 4.607 4.340 0.336 0.000 0.232 175 R C 1.379 177.666 176.300 -0.021 0.000 1.117 175 R CA 1.023 56.932 56.100 -0.319 0.000 0.981 175 R CB -0.321 29.778 30.300 -0.335 0.000 0.870 175 R HN 0.398 nan 8.270 nan 0.000 0.451 176 G N -0.866 107.905 108.800 -0.048 0.000 2.371 176 G HA2 0.172 4.333 3.960 0.336 0.000 0.326 176 G HA3 0.172 4.333 3.960 0.336 0.000 0.326 176 G C -0.062 174.617 174.900 -0.368 0.000 1.127 176 G CA -0.667 44.376 45.100 -0.095 0.000 0.885 176 G HN -0.021 nan 8.290 nan 0.000 0.477 177 F N 1.253 120.727 119.950 -0.792 0.000 2.102 177 F HA 0.022 4.767 4.527 0.363 0.000 0.298 177 F C 0.780 176.178 175.800 -0.671 0.000 1.105 177 F CA 0.792 58.212 58.000 -0.967 0.000 1.239 177 F CB -0.332 38.179 39.000 -0.814 0.000 0.991 177 F HN 0.435 nan 8.300 nan 0.000 0.474 178 H N 0.148 119.224 119.070 0.010 0.000 2.762 178 H HA 0.430 5.020 4.556 0.057 0.000 0.310 178 H C -0.602 174.772 175.328 0.076 0.000 1.004 178 H CA -0.643 55.392 56.048 -0.022 0.000 1.267 178 H CB 0.809 30.457 29.762 -0.189 0.000 1.437 178 H HN 0.149 nan 8.280 nan 0.000 0.498 179 E N 1.686 122.016 120.200 0.216 0.000 2.299 179 E HA 0.253 4.805 4.350 0.336 0.000 0.260 179 E C -0.409 176.283 176.600 0.152 0.000 0.944 179 E CA -1.098 55.399 56.400 0.161 0.000 0.815 179 E CB 1.952 31.736 29.700 0.141 0.000 1.252 179 E HN 0.529 nan 8.360 nan 0.000 0.418 180 E N 2.175 122.436 120.200 0.101 0.000 2.415 180 E HA 0.055 4.607 4.350 0.336 0.000 0.262 180 E C -2.057 174.581 176.600 0.063 0.000 1.038 180 E CA -1.177 55.262 56.400 0.065 0.000 0.921 180 E CB 0.227 29.950 29.700 0.038 0.000 0.950 180 E HN 0.191 nan 8.360 nan 0.000 0.438 181 P HA 0.049 nan 4.420 nan 0.000 0.280 181 P C -1.128 176.161 177.300 -0.019 0.000 1.272 181 P CA -0.559 62.512 63.100 -0.049 0.000 0.819 181 P CB 0.679 32.282 31.700 -0.161 0.000 1.122 182 Q N 0.005 119.786 119.800 -0.032 0.000 2.296 182 Q HA 0.294 4.835 4.340 0.336 0.000 0.262 182 Q C -0.466 175.463 176.000 -0.119 0.000 0.981 182 Q CA -0.433 55.351 55.803 -0.031 0.000 0.905 182 Q CB 0.473 29.189 28.738 -0.036 0.000 1.186 182 Q HN 0.182 nan 8.270 nan 0.000 0.399 183 V N 5.295 125.138 119.914 -0.119 0.000 2.277 183 V HA 0.219 4.540 4.120 0.336 0.000 0.269 183 V C 0.135 176.012 176.094 -0.362 0.000 1.036 183 V CA -0.419 61.753 62.300 -0.214 0.000 0.821 183 V CB 0.207 31.951 31.823 -0.131 0.000 1.052 183 V HN 0.639 nan 8.190 nan 0.000 0.462 184 L N 4.213 125.230 121.223 -0.344 0.000 2.371 184 L HA 0.381 4.923 4.340 0.336 0.000 0.272 184 L C 0.729 177.382 176.870 -0.363 0.000 1.124 184 L CA -0.330 54.273 54.840 -0.395 0.000 0.816 184 L CB 0.573 42.321 42.059 -0.519 0.000 1.129 184 L HN 0.702 nan 8.230 nan 0.000 0.448 185 H N 1.919 121.079 119.070 0.149 0.000 2.568 185 H HA 0.208 4.967 4.556 0.337 0.000 0.302 185 H C -0.881 174.615 175.328 0.280 0.000 1.065 185 H CA -0.225 55.939 56.048 0.192 0.000 1.140 185 H CB -0.183 29.708 29.762 0.214 0.000 1.474 185 H HN 0.520 nan 8.280 nan 0.000 0.545 186 Y N -3.394 116.965 120.300 0.099 0.000 2.705 186 Y HA 0.398 5.148 4.550 0.333 0.000 0.332 186 Y C -1.440 174.483 175.900 0.039 0.000 1.221 186 Y CA -1.910 56.238 58.100 0.080 0.000 1.059 186 Y CB 0.966 39.472 38.460 0.076 0.000 1.298 186 Y HN -0.176 nan 8.280 nan 0.000 0.459 187 D N 1.272 121.719 120.400 0.079 0.000 2.308 187 D HA 0.441 5.282 4.640 0.336 0.000 0.251 187 D C -0.979 175.271 176.300 -0.084 0.000 1.127 187 D CA 0.414 54.395 54.000 -0.033 0.000 0.876 187 D CB 1.333 42.163 40.800 0.051 0.000 1.176 187 D HN 0.784 nan 8.370 nan 0.000 0.446 188 S N 3.156 118.757 115.700 -0.165 0.000 2.572 188 S HA 0.262 4.934 4.470 0.336 0.000 0.274 188 S C 0.661 175.215 174.600 -0.077 0.000 1.150 188 S CA -0.818 57.311 58.200 -0.119 0.000 0.944 188 S CB 1.357 64.412 63.200 -0.242 0.000 1.071 188 S HN 0.550 nan 8.310 nan 0.000 0.479 189 R N 2.556 123.036 120.500 -0.032 0.000 2.170 189 R HA -0.058 4.484 4.340 0.336 0.000 0.242 189 R C 1.616 177.891 176.300 -0.042 0.000 1.145 189 R CA 1.957 58.039 56.100 -0.030 0.000 0.984 189 R CB -0.085 30.208 30.300 -0.013 0.000 0.869 189 R HN 0.811 nan 8.270 nan 0.000 0.455 190 E N -0.535 119.635 120.200 -0.051 0.000 2.338 190 E HA -0.065 4.486 4.350 0.336 0.000 0.197 190 E C -0.272 176.286 176.600 -0.069 0.000 1.007 190 E CA 0.758 57.126 56.400 -0.053 0.000 0.849 190 E CB 0.223 29.892 29.700 -0.051 0.000 0.774 190 E HN 0.256 nan 8.360 nan 0.000 0.506 191 T N 1.000 115.499 114.554 -0.092 0.000 2.761 191 T HA 0.159 4.711 4.350 0.336 0.000 0.296 191 T C 0.009 174.661 174.700 -0.080 0.000 0.934 191 T CA -0.081 61.958 62.100 -0.102 0.000 1.091 191 T CB 0.415 69.198 68.868 -0.141 0.000 0.896 191 T HN 0.103 nan 8.240 nan 0.000 0.515 192 N N 2.771 121.427 118.700 -0.074 0.000 2.785 192 N HA 0.326 5.267 4.740 0.336 0.000 0.224 192 N C -1.640 173.834 175.510 -0.060 0.000 1.448 192 N CA -0.191 52.824 53.050 -0.060 0.000 0.748 192 N CB 0.613 39.074 38.487 -0.044 0.000 1.385 192 N HN 0.265 nan 8.380 nan 0.000 0.538 193 V N 2.050 121.918 119.914 -0.076 0.000 2.444 193 V HA 0.419 4.740 4.120 0.336 0.000 0.294 193 V C -0.032 176.020 176.094 -0.070 0.000 1.022 193 V CA -0.671 61.582 62.300 -0.080 0.000 0.850 193 V CB 1.711 33.458 31.823 -0.127 0.000 0.992 193 V HN 0.102 nan 8.190 nan 0.000 0.426 194 V N 6.458 126.345 119.914 -0.045 0.000 2.370 194 V HA 0.385 4.707 4.120 0.336 0.000 0.279 194 V C 0.255 176.338 176.094 -0.017 0.000 1.029 194 V CA -0.437 61.845 62.300 -0.030 0.000 0.870 194 V CB 1.467 33.278 31.823 -0.020 0.000 0.984 194 V HN 0.636 nan 8.190 nan 0.000 0.451 195 L N 5.581 126.801 121.223 -0.006 0.000 2.461 195 L HA 0.399 4.940 4.340 0.336 0.000 0.272 195 L C 0.037 176.931 176.870 0.040 0.000 1.197 195 L CA -0.087 54.773 54.840 0.035 0.000 0.836 195 L CB 0.400 42.509 42.059 0.083 0.000 1.105 195 L HN 0.481 nan 8.230 nan 0.000 0.477 196 K N 2.189 122.627 120.400 0.064 0.000 2.469 196 K HA 0.467 4.988 4.320 0.336 0.000 0.254 196 K C -2.558 174.076 176.600 0.057 0.000 0.939 196 K CA -2.710 53.605 56.287 0.047 0.000 0.812 196 K CB 1.416 33.938 32.500 0.037 0.000 1.301 196 K HN 0.054 nan 8.250 nan 0.000 0.433 197 P HA 0.045 nan 4.420 nan 0.000 0.261 197 P C 0.606 177.927 177.300 0.035 0.000 1.183 197 P CA 1.059 64.177 63.100 0.030 0.000 0.761 197 P CB 0.322 32.033 31.700 0.018 0.000 0.785 198 G N 2.231 111.051 108.800 0.033 0.000 2.175 198 G HA2 -0.273 3.888 3.960 0.336 0.000 0.244 198 G HA3 -0.273 3.888 3.960 0.336 0.000 0.244 198 G C 0.220 175.161 174.900 0.067 0.000 0.982 198 G CA -0.238 44.883 45.100 0.035 0.000 0.641 198 G HN 0.456 nan 8.290 nan 0.000 0.527 199 M N 1.874 121.538 119.600 0.106 0.000 2.249 199 M HA 0.416 5.097 4.480 0.336 0.000 0.340 199 M C 0.830 177.225 176.300 0.158 0.000 1.166 199 M CA 1.282 56.689 55.300 0.178 0.000 1.115 199 M CB 0.445 33.208 32.600 0.272 0.000 1.606 199 M HN 0.448 nan 8.290 nan 0.000 0.448 200 T N 0.812 115.476 114.554 0.184 0.000 2.861 200 T HA 0.848 5.399 4.350 0.336 0.000 0.287 200 T C -0.779 174.041 174.700 0.200 0.000 1.003 200 T CA -0.818 61.324 62.100 0.071 0.000 0.977 200 T CB 1.236 70.143 68.868 0.065 0.000 0.996 200 T HN 0.643 nan 8.240 nan 0.000 0.448 201 F N -1.517 118.445 119.950 0.020 0.000 2.817 201 F HA 0.792 5.511 4.527 0.319 0.000 0.317 201 F C -0.500 175.268 175.800 -0.053 0.000 1.168 201 F CA -1.147 56.840 58.000 -0.022 0.000 0.911 201 F CB 0.831 39.824 39.000 -0.013 0.000 1.337 201 F HN 0.777 nan 8.300 nan 0.000 0.464 202 T N -0.564 114.045 114.554 0.092 0.000 2.940 202 T HA 0.856 5.408 4.350 0.336 0.000 0.288 202 T C -0.876 173.968 174.700 0.241 0.000 1.033 202 T CA -0.676 61.436 62.100 0.020 0.000 1.033 202 T CB 1.763 70.501 68.868 -0.217 0.000 1.079 202 T HN 0.734 nan 8.240 nan 0.000 0.496 203 I N 1.712 122.428 120.570 0.242 0.000 2.499 203 I HA 0.402 4.774 4.170 0.336 0.000 0.288 203 I C -0.295 175.987 176.117 0.275 0.000 1.048 203 I CA -0.710 60.807 61.300 0.361 0.000 1.062 203 I CB 2.137 40.330 38.000 0.323 0.000 1.238 203 I HN 0.989 nan 8.210 nan 0.000 0.426 204 E N 6.181 126.567 120.200 0.309 0.000 3.711 204 E HA 0.287 4.839 4.350 0.336 0.000 0.267 204 E C -2.892 173.483 176.600 -0.375 0.000 1.198 204 E CA -1.553 54.876 56.400 0.047 0.000 1.150 204 E CB 0.795 30.614 29.700 0.198 0.000 1.297 204 E HN 0.176 nan 8.360 nan 0.000 0.399 205 P HA 0.012 nan 4.420 nan 0.000 0.267 205 P C -0.414 176.776 177.300 -0.182 0.000 1.205 205 P CA 0.279 62.989 63.100 -0.651 0.000 0.765 205 P CB 0.711 32.243 31.700 -0.278 0.000 0.828 206 M N 2.991 122.552 119.600 -0.064 0.000 2.149 206 M HA 0.320 5.002 4.480 0.336 0.000 0.342 206 M C -0.493 175.817 176.300 0.017 0.000 1.068 206 M CA -0.718 54.580 55.300 -0.003 0.000 0.991 206 M CB 1.659 34.278 32.600 0.032 0.000 1.596 206 M HN 0.021 nan 8.290 nan 0.000 0.439 207 V N 4.029 123.938 119.914 -0.009 0.000 2.409 207 V HA 0.400 4.722 4.120 0.336 0.000 0.291 207 V C -0.424 175.615 176.094 -0.090 0.000 1.020 207 V CA -0.978 61.314 62.300 -0.013 0.000 0.848 207 V CB 1.629 33.455 31.823 0.006 0.000 0.990 207 V HN 0.746 nan 8.190 nan 0.000 0.430 208 N N 3.017 121.678 118.700 -0.065 0.000 2.456 208 N HA 0.485 5.426 4.740 0.336 0.000 0.288 208 N C 0.939 176.355 175.510 -0.157 0.000 1.059 208 N CA -0.047 52.944 53.050 -0.099 0.000 0.946 208 N CB 2.076 40.543 38.487 -0.032 0.000 1.150 208 N HN 0.701 nan 8.380 nan 0.000 0.479 209 A N 1.800 124.470 122.820 -0.250 0.000 1.930 209 A HA 0.082 4.604 4.320 0.336 0.000 0.217 209 A C 1.356 178.993 177.584 0.090 0.000 1.175 209 A CA 1.644 53.563 52.037 -0.195 0.000 0.627 209 A CB -0.682 18.192 19.000 -0.211 0.000 0.815 209 A HN 0.644 nan 8.150 nan 0.000 0.443 210 G N -0.426 108.394 108.800 0.032 0.000 3.137 210 G HA2 0.414 4.576 3.960 0.336 0.000 0.163 210 G HA3 0.414 4.576 3.960 0.336 0.000 0.163 210 G C -0.127 174.800 174.900 0.045 0.000 1.602 210 G CA -0.478 44.651 45.100 0.049 0.000 1.067 210 G HN 0.387 nan 8.290 nan 0.000 0.568 211 K N 0.205 120.620 120.400 0.025 0.000 2.126 211 K HA 0.228 4.749 4.320 0.336 0.000 0.257 211 K C 1.403 178.007 176.600 0.008 0.000 1.007 211 K CA -0.185 56.112 56.287 0.017 0.000 0.928 211 K CB 1.464 33.969 32.500 0.009 0.000 1.013 211 K HN 0.529 nan 8.250 nan 0.000 0.473 212 K N 0.280 120.680 120.400 -0.001 0.000 2.366 212 K HA -0.027 4.495 4.320 0.336 0.000 0.198 212 K C -0.442 176.149 176.600 -0.016 0.000 1.044 212 K CA 0.844 57.124 56.287 -0.012 0.000 0.973 212 K CB 0.135 32.613 32.500 -0.036 0.000 0.767 212 K HN 0.372 nan 8.250 nan 0.000 0.475 213 E N 2.002 122.193 120.200 -0.015 0.000 2.384 213 E HA 0.157 4.708 4.350 0.336 0.000 0.266 213 E C -0.072 176.528 176.600 -0.001 0.000 1.012 213 E CA -0.033 56.359 56.400 -0.013 0.000 0.901 213 E CB 0.653 30.346 29.700 -0.013 0.000 0.967 213 E HN 0.437 nan 8.360 nan 0.000 0.435 214 I N -0.858 119.715 120.570 0.005 0.000 2.846 214 I HA 0.713 5.084 4.170 0.336 0.000 0.307 214 I C -0.460 175.669 176.117 0.020 0.000 1.053 214 I CA -1.339 59.975 61.300 0.023 0.000 1.050 214 I CB 2.171 40.206 38.000 0.058 0.000 1.239 214 I HN 0.259 nan 8.210 nan 0.000 0.439 215 R N 1.547 122.063 120.500 0.026 0.000 2.744 215 R HA 0.626 5.167 4.340 0.336 0.000 0.279 215 R C -1.308 175.014 176.300 0.037 0.000 0.977 215 R CA -0.345 55.769 56.100 0.023 0.000 0.906 215 R CB 2.347 32.656 30.300 0.015 0.000 1.197 215 R HN 0.869 nan 8.270 nan 0.000 0.463 216 T N 4.601 119.176 114.554 0.035 0.000 2.837 216 T HA 0.345 4.897 4.350 0.336 0.000 0.285 216 T C 0.241 174.961 174.700 0.034 0.000 0.984 216 T CA -0.675 61.452 62.100 0.045 0.000 1.049 216 T CB 0.916 69.806 68.868 0.037 0.000 0.947 216 T HN 0.313 nan 8.240 nan 0.000 0.472 217 M N 1.950 121.581 119.600 0.051 0.000 2.114 217 M HA 0.324 5.005 4.480 0.336 0.000 0.280 217 M C 1.425 177.747 176.300 0.037 0.000 1.209 217 M CA -0.298 55.030 55.300 0.047 0.000 1.044 217 M CB 0.016 32.656 32.600 0.066 0.000 1.404 217 M HN 0.556 nan 8.290 nan 0.000 0.499 218 K N 0.471 120.891 120.400 0.034 0.000 2.525 218 K HA -0.099 4.423 4.320 0.336 0.000 0.192 218 K C 0.592 177.215 176.600 0.039 0.000 1.029 218 K CA 0.691 56.993 56.287 0.025 0.000 1.029 218 K CB -0.140 32.373 32.500 0.021 0.000 0.814 218 K HN 0.568 nan 8.250 nan 0.000 0.503 219 D N -0.447 119.995 120.400 0.070 0.000 2.349 219 D HA -0.007 4.834 4.640 0.336 0.000 0.224 219 D C 1.142 177.506 176.300 0.107 0.000 1.029 219 D CA 0.612 54.678 54.000 0.111 0.000 0.879 219 D CB -0.047 40.848 40.800 0.157 0.000 0.906 219 D HN 0.154 nan 8.370 nan 0.000 0.528 220 G N -0.778 108.030 108.800 0.013 0.000 2.168 220 G HA2 -0.331 3.830 3.960 0.336 0.000 0.263 220 G HA3 -0.331 3.830 3.960 0.336 0.000 0.263 220 G C 0.513 175.226 174.900 -0.312 0.000 0.977 220 G CA 0.592 45.596 45.100 -0.158 0.000 0.659 220 G HN 0.453 nan 8.290 nan 0.000 0.533 221 W N -0.818 120.552 121.300 0.115 0.000 4.011 221 W HA 0.304 5.158 4.660 0.322 0.000 0.213 221 W C 1.184 177.816 176.519 0.189 0.000 1.060 221 W CA 0.517 57.971 57.345 0.183 0.000 1.775 221 W CB 0.150 29.732 29.460 0.204 0.000 0.793 221 W HN 0.130 nan 8.180 nan 0.000 0.863 222 T N 2.911 117.685 114.554 0.366 0.000 2.817 222 T HA 0.266 4.818 4.350 0.336 0.000 0.295 222 T C -0.088 174.700 174.700 0.146 0.000 0.958 222 T CA 0.239 62.481 62.100 0.237 0.000 1.157 222 T CB 0.648 69.616 68.868 0.167 0.000 0.898 222 T HN -0.343 nan 8.240 nan 0.000 0.536 223 V N 5.444 125.410 119.914 0.086 0.000 2.398 223 V HA 0.466 4.787 4.120 0.336 0.000 0.286 223 V C 0.278 176.380 176.094 0.014 0.000 1.026 223 V CA -0.713 61.605 62.300 0.030 0.000 0.868 223 V CB 1.322 33.113 31.823 -0.054 0.000 0.982 223 V HN 0.747 nan 8.190 nan 0.000 0.443 224 K N 1.596 122.010 120.400 0.023 0.000 2.400 224 K HA 0.594 5.115 4.320 0.336 0.000 0.246 224 K C -0.089 176.517 176.600 0.011 0.000 0.995 224 K CA -0.795 55.499 56.287 0.013 0.000 0.840 224 K CB 2.205 34.715 32.500 0.017 0.000 1.293 224 K HN 0.790 nan 8.250 nan 0.000 0.445 225 T N -1.159 113.395 114.554 0.001 0.000 2.928 225 T HA 0.031 4.583 4.350 0.336 0.000 0.305 225 T C 1.085 175.788 174.700 0.004 0.000 1.035 225 T CA -0.223 61.878 62.100 0.001 0.000 1.145 225 T CB 1.010 69.873 68.868 -0.009 0.000 0.963 225 T HN 0.683 nan 8.240 nan 0.000 0.545 226 K N 1.336 121.739 120.400 0.004 0.000 2.152 226 K HA -0.179 4.343 4.320 0.336 0.000 0.206 226 K C 1.320 177.922 176.600 0.003 0.000 1.048 226 K CA 1.884 58.174 56.287 0.004 0.000 0.933 226 K CB -0.124 32.377 32.500 0.001 0.000 0.721 226 K HN 0.864 nan 8.250 nan 0.000 0.447 227 D N -1.063 119.338 120.400 0.002 0.000 2.369 227 D HA -0.002 4.840 4.640 0.336 0.000 0.211 227 D C 0.098 176.399 176.300 0.002 0.000 1.077 227 D CA -0.135 53.867 54.000 0.003 0.000 0.842 227 D CB 0.111 40.914 40.800 0.004 0.000 0.947 227 D HN 0.173 nan 8.370 nan 0.000 0.509 228 R N -0.510 119.990 120.500 0.000 0.000 3.994 228 R HA -0.179 4.362 4.340 0.336 0.000 0.403 228 R C 0.141 176.437 176.300 -0.006 0.000 1.126 228 R CA 0.928 57.028 56.100 -0.002 0.000 1.143 228 R CB -2.417 27.884 30.300 0.002 0.000 1.695 228 R HN 0.496 nan 8.270 nan 0.000 0.555 229 S N 0.273 115.968 115.700 -0.009 0.000 2.596 229 S HA 0.350 5.022 4.470 0.336 0.000 0.260 229 S C 0.805 175.384 174.600 -0.036 0.000 1.336 229 S CA -0.731 57.459 58.200 -0.017 0.000 0.993 229 S CB 0.886 64.078 63.200 -0.013 0.000 0.923 229 S HN 0.262 nan 8.310 nan 0.000 0.567 230 L N 1.328 122.517 121.223 -0.057 0.000 2.452 230 L HA 0.448 4.990 4.340 0.336 0.000 0.267 230 L C 0.704 177.509 176.870 -0.108 0.000 1.188 230 L CA -0.221 54.572 54.840 -0.078 0.000 0.821 230 L CB 0.971 42.973 42.059 -0.094 0.000 1.102 230 L HN 0.778 nan 8.230 nan 0.000 0.470 231 S N 0.545 116.187 115.700 -0.096 0.000 2.541 231 S HA 0.868 5.540 4.470 0.336 0.000 0.280 231 S C -1.077 173.463 174.600 -0.100 0.000 1.112 231 S CA -0.352 57.787 58.200 -0.102 0.000 0.925 231 S CB 1.772 64.932 63.200 -0.067 0.000 1.067 231 S HN 0.743 nan 8.310 nan 0.000 0.479 232 A N 2.668 125.426 122.820 -0.103 0.000 2.556 232 A HA 0.881 5.402 4.320 0.336 0.000 0.294 232 A C -1.175 176.373 177.584 -0.061 0.000 1.091 232 A CA -0.609 51.374 52.037 -0.089 0.000 0.704 232 A CB 1.964 20.920 19.000 -0.074 0.000 1.300 232 A HN 0.763 nan 8.150 nan 0.000 0.406 233 Q N 0.247 119.991 119.800 -0.093 0.000 2.352 233 Q HA 0.607 5.149 4.340 0.336 0.000 0.270 233 Q C -2.346 173.564 176.000 -0.150 0.000 1.006 233 Q CA -0.391 55.374 55.803 -0.063 0.000 0.880 233 Q CB 1.773 30.465 28.738 -0.076 0.000 1.392 233 Q HN 0.748 nan 8.270 nan 0.000 0.401 234 Y N 0.627 120.862 120.300 -0.107 0.000 2.536 234 Y HA 0.536 5.286 4.550 0.333 0.000 0.347 234 Y C -0.567 175.263 175.900 -0.117 0.000 1.000 234 Y CA -0.727 57.291 58.100 -0.137 0.000 1.051 234 Y CB 2.537 40.888 38.460 -0.182 0.000 1.259 234 Y HN 0.631 nan 8.280 nan 0.000 0.468 235 E N 1.502 121.708 120.200 0.011 0.000 2.308 235 E HA 0.399 4.951 4.350 0.336 0.000 0.275 235 E C -1.961 174.596 176.600 -0.072 0.000 0.890 235 E CA -0.691 55.721 56.400 0.020 0.000 0.754 235 E CB 1.366 31.108 29.700 0.070 0.000 1.207 235 E HN 0.662 nan 8.360 nan 0.000 0.426 236 H N 1.286 120.422 119.070 0.110 0.000 2.895 236 H HA 0.381 5.137 4.556 0.333 0.000 0.373 236 H C -0.949 174.393 175.328 0.024 0.000 1.174 236 H CA -0.515 55.576 56.048 0.072 0.000 1.144 236 H CB 2.352 32.154 29.762 0.066 0.000 1.793 236 H HN 0.423 nan 8.280 nan 0.000 0.551 237 T N 3.949 118.596 114.554 0.155 0.000 2.837 237 T HA 0.533 5.085 4.350 0.336 0.000 0.285 237 T C 0.637 175.301 174.700 -0.060 0.000 0.984 237 T CA -0.584 61.531 62.100 0.026 0.000 1.049 237 T CB 0.308 69.203 68.868 0.046 0.000 0.947 237 T HN 0.482 nan 8.240 nan 0.000 0.472 238 I N -0.110 120.342 120.570 -0.197 0.000 2.934 238 I HA 0.880 5.251 4.170 0.336 0.000 0.306 238 I C -1.132 174.803 176.117 -0.303 0.000 1.110 238 I CA -1.322 59.818 61.300 -0.266 0.000 1.019 238 I CB 2.088 39.888 38.000 -0.333 0.000 1.227 238 I HN 0.372 nan 8.210 nan 0.000 0.434 239 V N 5.007 124.791 119.914 -0.217 0.000 2.459 239 V HA 0.462 4.783 4.120 0.336 0.000 0.295 239 V C -0.152 175.858 176.094 -0.140 0.000 1.029 239 V CA -0.551 61.652 62.300 -0.161 0.000 0.874 239 V CB 1.948 33.717 31.823 -0.090 0.000 0.985 239 V HN 0.618 nan 8.190 nan 0.000 0.438 240 V N 6.946 126.808 119.914 -0.087 0.000 2.521 240 V HA 0.296 4.617 4.120 0.336 0.000 0.286 240 V C 0.894 176.983 176.094 -0.009 0.000 1.034 240 V CA 0.645 62.935 62.300 -0.017 0.000 1.045 240 V CB 0.923 32.790 31.823 0.074 0.000 0.974 240 V HN 1.098 nan 8.190 nan 0.000 0.480 241 T N 0.377 114.926 114.554 -0.008 0.000 2.889 241 T HA 0.290 4.841 4.350 0.336 0.000 0.278 241 T C 0.785 175.489 174.700 0.007 0.000 0.995 241 T CA -0.661 61.435 62.100 -0.006 0.000 0.966 241 T CB 1.270 70.132 68.868 -0.011 0.000 1.237 241 T HN 0.516 nan 8.240 nan 0.000 0.591 242 D N 1.071 121.475 120.400 0.006 0.000 2.218 242 D HA -0.078 4.763 4.640 0.336 0.000 0.204 242 D C 1.132 177.441 176.300 0.016 0.000 0.976 242 D CA 1.227 55.233 54.000 0.009 0.000 0.853 242 D CB -0.013 40.790 40.800 0.005 0.000 0.939 242 D HN 0.743 nan 8.370 nan 0.000 0.481 243 N N -0.965 117.752 118.700 0.028 0.000 2.240 243 N HA 0.176 5.117 4.740 0.336 0.000 0.240 243 N C 0.639 176.223 175.510 0.123 0.000 1.277 243 N CA 0.017 53.101 53.050 0.056 0.000 0.873 243 N CB 1.212 39.733 38.487 0.056 0.000 1.222 243 N HN 0.135 nan 8.380 nan 0.000 0.507 244 G N 0.013 108.870 108.800 0.094 0.000 2.609 244 G HA2 0.340 4.501 3.960 0.336 0.000 0.082 244 G HA3 0.340 4.501 3.960 0.336 0.000 0.082 244 G C -1.569 173.366 174.900 0.059 0.000 1.075 244 G CA 0.071 45.271 45.100 0.166 0.000 1.172 244 G HN 0.715 nan 8.290 nan 0.000 0.532 245 C N -0.986 118.334 119.300 0.034 0.000 3.236 245 C HA 0.915 5.577 4.460 0.336 0.000 0.312 245 C C -0.799 174.152 174.990 -0.065 0.000 1.374 245 C CA -0.623 58.374 59.018 -0.035 0.000 1.455 245 C CB 1.356 29.056 27.740 -0.066 0.000 1.834 245 C HN 1.084 nan 8.230 nan 0.000 0.460 246 E N 0.709 120.852 120.200 -0.095 0.000 2.210 246 E HA 0.644 5.195 4.350 0.336 0.000 0.266 246 E C -1.343 175.172 176.600 -0.140 0.000 0.883 246 E CA -0.615 55.720 56.400 -0.108 0.000 0.761 246 E CB 1.377 31.023 29.700 -0.089 0.000 1.156 246 E HN 0.702 nan 8.360 nan 0.000 0.412 247 I N 6.162 126.630 120.570 -0.171 0.000 2.337 247 I HA 0.065 4.437 4.170 0.336 0.000 0.291 247 I C 0.967 176.979 176.117 -0.174 0.000 1.046 247 I CA -0.131 61.035 61.300 -0.224 0.000 1.324 247 I CB 0.848 38.629 38.000 -0.366 0.000 1.409 247 I HN 0.660 nan 8.210 nan 0.000 0.494 248 L N 4.735 125.887 121.223 -0.120 0.000 2.509 248 L HA 0.003 4.545 4.340 0.336 0.000 0.222 248 L C 1.462 178.315 176.870 -0.028 0.000 1.123 248 L CA 0.584 55.383 54.840 -0.068 0.000 0.856 248 L CB -0.400 41.632 42.059 -0.046 0.000 0.985 248 L HN 0.731 nan 8.230 nan 0.000 0.456 249 T N -2.712 111.835 114.554 -0.010 0.000 3.248 249 T HA 0.280 4.831 4.350 0.336 0.000 0.271 249 T C 0.043 174.808 174.700 0.107 0.000 1.005 249 T CA -0.366 61.799 62.100 0.109 0.000 0.902 249 T CB -0.064 68.966 68.868 0.270 0.000 1.102 249 T HN -0.087 nan 8.240 nan 0.000 0.548 250 L N 2.548 123.732 121.223 -0.065 0.000 2.456 250 L HA 0.430 4.972 4.340 0.336 0.000 0.272 250 L C 0.280 177.189 176.870 0.064 0.000 1.189 250 L CA 0.145 54.942 54.840 -0.071 0.000 0.846 250 L CB 0.465 42.441 42.059 -0.138 0.000 1.111 250 L HN 0.247 nan 8.230 nan 0.000 0.475 251 R N 2.980 123.554 120.500 0.123 0.000 2.828 251 R HA 0.368 4.909 4.340 0.336 0.000 0.264 251 R C 0.694 177.035 176.300 0.068 0.000 1.022 251 R CA -1.081 55.080 56.100 0.101 0.000 1.021 251 R CB 0.847 31.220 30.300 0.122 0.000 1.163 251 R HN 0.388 nan 8.270 nan 0.000 0.494 252 K N 1.429 121.862 120.400 0.055 0.000 2.211 252 K HA -0.158 4.363 4.320 0.336 0.000 0.204 252 K C 1.106 177.734 176.600 0.046 0.000 1.047 252 K CA 1.675 57.986 56.287 0.041 0.000 0.935 252 K CB -0.138 32.384 32.500 0.036 0.000 0.728 252 K HN 0.698 nan 8.250 nan 0.000 0.452 253 D N 0.020 120.457 120.400 0.060 0.000 2.347 253 D HA -0.071 4.770 4.640 0.336 0.000 0.213 253 D C 0.007 176.362 176.300 0.092 0.000 0.985 253 D CA 0.015 54.052 54.000 0.061 0.000 0.879 253 D CB -0.122 40.706 40.800 0.047 0.000 0.919 253 D HN -0.000 nan 8.370 nan 0.000 0.526 254 D N 1.280 121.755 120.400 0.125 0.000 2.400 254 D HA 0.006 4.847 4.640 0.336 0.000 0.238 254 D C 0.860 177.231 176.300 0.118 0.000 1.157 254 D CA 0.840 54.955 54.000 0.192 0.000 0.889 254 D CB 1.307 42.219 40.800 0.187 0.000 1.199 254 D HN 0.209 nan 8.370 nan 0.000 0.436 255 T N -0.746 113.911 114.554 0.172 0.000 3.331 255 T HA 0.398 4.950 4.350 0.336 0.000 0.282 255 T C 0.362 175.023 174.700 -0.066 0.000 1.010 255 T CA -0.491 61.656 62.100 0.078 0.000 0.928 255 T CB -0.175 68.772 68.868 0.131 0.000 1.154 255 T HN 0.295 nan 8.240 nan 0.000 0.516 256 I N 2.108 122.518 120.570 -0.267 0.000 2.689 256 I HA 0.539 4.911 4.170 0.336 0.000 0.299 256 I C -2.405 173.546 176.117 -0.275 0.000 1.059 256 I CA -2.985 58.054 61.300 -0.435 0.000 1.055 256 I CB 2.563 39.975 38.000 -0.981 0.000 1.243 256 I HN -0.042 nan 8.210 nan 0.000 0.425 257 P HA 0.147 nan 4.420 nan 0.000 0.271 257 P C 0.047 177.239 177.300 -0.180 0.000 1.218 257 P CA -0.208 62.793 63.100 -0.164 0.000 0.780 257 P CB 1.128 32.746 31.700 -0.137 0.000 0.901 258 A N 3.519 126.251 122.820 -0.146 0.000 1.908 258 A HA -0.085 4.437 4.320 0.336 0.000 0.218 258 A C 1.175 178.678 177.584 -0.135 0.000 1.181 258 A CA 1.219 53.169 52.037 -0.146 0.000 0.627 258 A CB -0.834 18.102 19.000 -0.107 0.000 0.818 258 A HN 0.586 nan 8.150 nan 0.000 0.445 259 I N 0.150 120.653 120.570 -0.113 0.000 2.362 259 I HA 0.355 4.726 4.170 0.336 0.000 0.289 259 I C -1.054 175.001 176.117 -0.102 0.000 0.994 259 I CA -0.265 60.978 61.300 -0.095 0.000 1.158 259 I CB 1.739 39.695 38.000 -0.074 0.000 1.315 259 I HN 0.092 nan 8.210 nan 0.000 0.451 260 I N 5.337 125.850 120.570 -0.094 0.000 2.330 260 I HA 0.275 4.646 4.170 0.336 0.000 0.289 260 I C 0.046 176.112 176.117 -0.087 0.000 1.001 260 I CA -0.134 61.098 61.300 -0.114 0.000 1.193 260 I CB 1.632 39.573 38.000 -0.098 0.000 1.345 260 I HN 0.474 nan 8.210 nan 0.000 0.461 261 S N 5.360 120.970 115.700 -0.149 0.000 2.478 261 S HA 0.404 5.076 4.470 0.336 0.000 0.312 261 S C 0.024 174.512 174.600 -0.186 0.000 1.094 261 S CA -0.576 57.572 58.200 -0.087 0.000 1.081 261 S CB 0.577 63.740 63.200 -0.061 0.000 1.007 261 S HN 0.592 nan 8.310 nan 0.000 0.475 262 H N 3.187 122.242 119.070 -0.025 0.000 2.524 262 H HA 0.318 5.075 4.556 0.336 0.000 0.297 262 H C -0.907 174.412 175.328 -0.015 0.000 1.115 262 H CA -0.304 55.732 56.048 -0.019 0.000 1.027 262 H CB 0.225 29.979 29.762 -0.014 0.000 1.591 262 H HN 0.502 nan 8.280 nan 0.000 0.543 263 D N 0.783 121.212 120.400 0.048 0.000 2.481 263 D HA 0.173 5.014 4.640 0.336 0.000 0.244 263 D C 0.302 176.606 176.300 0.007 0.000 1.057 263 D CA -0.491 53.528 54.000 0.032 0.000 0.848 263 D CB 1.904 42.717 40.800 0.022 0.000 1.388 263 D HN 0.063 nan 8.370 nan 0.000 0.475 264 E N 0.000 120.205 120.200 0.008 0.000 2.725 264 E HA 0.000 4.552 4.350 0.336 0.000 0.291 264 E CA 0.000 56.400 56.400 0.001 0.000 0.976 264 E CB 0.000 29.703 29.700 0.004 0.000 0.812 264 E HN 0.000 nan 8.360 nan 0.000 0.440