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 1oo8_1_A DATA FIRST_RESID 24 DATA SEQUENCE NKITPNLAEF AFSLYRQLAH QSNSTNILFS PVSIAAAFAM LSLGAKGDTH DATA SEQUENCE DEILEGLNFN LTEIPEAQIH EGFQELLRTL NQPDSQLQLT TGNGLFLSEG DATA SEQUENCE LKLVDKFLED VKKLYHSEAF TVNFGDTEEA KKQINDYVEK GTQGKIVDLV DATA SEQUENCE KELDRDTVFA LVNYIFFKGK WERPFEVKDT EEEDFHVDQV TTVKVPMMKR DATA SEQUENCE LGMFNIQHSK KLSSWVLLMK YLGNATAIFF LPDEGKLQHL ENELTHDIIT DATA SEQUENCE KFLENEDRRS ASLHLPKLSI TGTYDLKSVL GQLGITKVFS NGADLSGVTE DATA SEQUENCE EAPLKLSKAV HKAVLTIDEK GTEAAGAMFL EAIPRSIPPE VKFNKPFVFL DATA SEQUENCE IIEQNTKAPL FMGRVVNPTQ 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 24 N HA 0.000 nan 4.740 nan 0.000 0.220 24 N C 0.000 175.497 175.510 -0.022 0.000 1.280 24 N CA 0.000 53.034 53.050 -0.026 0.000 0.885 24 N CB 0.000 38.452 38.487 -0.058 0.000 1.341 25 K N -0.010 120.366 120.400 -0.041 0.000 2.604 25 K HA 0.321 4.647 4.320 0.010 0.000 0.201 25 K C 1.344 177.930 176.600 -0.024 0.000 1.733 25 K CA 0.706 56.978 56.287 -0.025 0.000 1.115 25 K CB -0.614 31.871 32.500 -0.025 0.000 1.532 25 K HN 0.502 nan 8.250 nan 0.000 0.595 26 I N -1.944 118.590 120.570 -0.060 0.000 3.956 26 I HA 0.254 4.430 4.170 0.010 0.000 0.333 26 I C 1.663 177.717 176.117 -0.104 0.000 1.302 26 I CA 0.397 61.684 61.300 -0.022 0.000 1.122 26 I CB 0.755 38.714 38.000 -0.068 0.000 1.013 26 I HN -0.021 nan 8.210 nan 0.000 0.405 27 T N 2.878 117.362 114.554 -0.117 0.000 2.652 27 T HA -0.050 4.307 4.350 0.010 0.000 0.267 27 T C -0.345 174.183 174.700 -0.286 0.000 1.039 27 T CA 2.237 64.244 62.100 -0.155 0.000 1.153 27 T CB -1.034 67.791 68.868 -0.071 0.000 0.863 27 T HN 0.335 nan 8.240 nan 0.000 0.428 28 P HA -0.083 nan 4.420 nan 0.000 0.216 28 P C 1.410 178.540 177.300 -0.285 0.000 1.153 28 P CA 1.010 63.883 63.100 -0.378 0.000 0.858 28 P CB -0.114 31.509 31.700 -0.129 0.000 0.789 29 N N -0.762 117.793 118.700 -0.242 0.000 2.142 29 N HA -0.095 4.652 4.740 0.010 0.000 0.186 29 N C 1.813 177.127 175.510 -0.327 0.000 1.023 29 N CA 1.058 53.900 53.050 -0.347 0.000 0.852 29 N CB -0.708 37.411 38.487 -0.613 0.000 0.998 29 N HN 0.197 nan 8.380 nan 0.000 0.424 30 L N 1.120 122.184 121.223 -0.266 0.000 2.046 30 L HA -0.119 4.228 4.340 0.010 0.000 0.208 30 L C 2.543 179.337 176.870 -0.126 0.000 1.077 30 L CA 0.897 55.665 54.840 -0.119 0.000 0.747 30 L CB -0.410 41.598 42.059 -0.085 0.000 0.896 30 L HN 0.121 nan 8.230 nan 0.000 0.432 31 A N -0.625 122.035 122.820 -0.265 0.000 1.902 31 A HA -0.207 4.120 4.320 0.010 0.000 0.217 31 A C 2.188 179.577 177.584 -0.325 0.000 1.181 31 A CA 1.530 53.349 52.037 -0.364 0.000 0.623 31 A CB -0.338 18.410 19.000 -0.420 0.000 0.818 31 A HN 0.332 nan 8.150 nan 0.000 0.443 32 E N -1.138 119.003 120.200 -0.099 0.000 2.152 32 E HA -0.104 4.253 4.350 0.010 0.000 0.192 32 E C 1.690 178.305 176.600 0.024 0.000 0.983 32 E CA 0.764 57.198 56.400 0.057 0.000 0.818 32 E CB -0.395 29.326 29.700 0.035 0.000 0.758 32 E HN 0.677 nan 8.360 nan 0.000 0.467 33 F N 1.773 121.619 119.950 -0.173 0.000 2.102 33 F HA -0.155 4.377 4.527 0.008 0.000 0.298 33 F C 2.167 177.899 175.800 -0.113 0.000 1.105 33 F CA 1.512 59.419 58.000 -0.154 0.000 1.239 33 F CB -0.587 38.303 39.000 -0.185 0.000 0.991 33 F HN -0.031 nan 8.300 nan 0.000 0.474 34 A N 0.337 122.955 122.820 -0.337 0.000 1.865 34 A HA -0.195 4.131 4.320 0.010 0.000 0.217 34 A C 2.112 179.575 177.584 -0.202 0.000 1.191 34 A CA 2.004 53.837 52.037 -0.340 0.000 0.623 34 A CB -1.601 17.165 19.000 -0.390 0.000 0.826 34 A HN 0.420 nan 8.150 nan 0.000 0.444 35 F N 0.115 120.039 119.950 -0.043 0.000 2.234 35 F HA -0.080 4.452 4.527 0.009 0.000 0.299 35 F C 2.913 178.685 175.800 -0.045 0.000 1.087 35 F CA 1.021 59.010 58.000 -0.019 0.000 1.340 35 F CB -0.951 38.024 39.000 -0.042 0.000 1.031 35 F HN 0.255 nan 8.300 nan 0.000 0.500 36 S N 0.256 115.981 115.700 0.042 0.000 2.356 36 S HA -0.167 4.309 4.470 0.010 0.000 0.223 36 S C 2.104 176.589 174.600 -0.193 0.000 1.032 36 S CA 1.136 59.300 58.200 -0.059 0.000 1.005 36 S CB -0.550 62.611 63.200 -0.064 0.000 0.867 36 S HN 0.257 nan 8.310 nan 0.000 0.449 37 L N 0.575 121.567 121.223 -0.385 0.000 2.156 37 L HA 0.096 4.443 4.340 0.010 0.000 0.208 37 L C 1.958 178.545 176.870 -0.471 0.000 1.095 37 L CA 1.832 56.328 54.840 -0.572 0.000 0.770 37 L CB -1.218 40.223 42.059 -1.030 0.000 0.914 37 L HN 0.544 nan 8.230 nan 0.000 0.439 38 Y N 0.336 120.467 120.300 -0.282 0.000 2.145 38 Y HA -0.231 4.325 4.550 0.010 0.000 0.286 38 Y C 2.666 178.462 175.900 -0.174 0.000 1.145 38 Y CA 1.838 59.892 58.100 -0.077 0.000 1.148 38 Y CB -0.104 38.441 38.460 0.141 0.000 0.981 38 Y HN 0.110 nan 8.280 nan 0.000 0.507 39 R N 0.039 120.468 120.500 -0.118 0.000 2.120 39 R HA -0.198 4.148 4.340 0.010 0.000 0.234 39 R C 2.462 178.351 176.300 -0.685 0.000 1.123 39 R CA 1.560 57.394 56.100 -0.443 0.000 0.975 39 R CB -0.347 29.755 30.300 -0.329 0.000 0.866 39 R HN 0.521 nan 8.270 nan 0.000 0.446 40 Q N 0.922 120.473 119.800 -0.415 0.000 2.050 40 Q HA -0.154 4.192 4.340 0.010 0.000 0.202 40 Q C 1.970 177.803 176.000 -0.279 0.000 0.980 40 Q CA 1.351 56.976 55.803 -0.298 0.000 0.840 40 Q CB 0.028 28.617 28.738 -0.248 0.000 0.898 40 Q HN 0.375 nan 8.270 nan 0.000 0.424 41 L N 0.143 121.147 121.223 -0.365 0.000 2.156 41 L HA -0.078 4.269 4.340 0.010 0.000 0.208 41 L C 2.503 179.214 176.870 -0.265 0.000 1.095 41 L CA 0.852 55.510 54.840 -0.304 0.000 0.770 41 L CB -0.438 41.388 42.059 -0.390 0.000 0.914 41 L HN 0.265 nan 8.230 nan 0.000 0.439 42 A N -1.133 121.438 122.820 -0.415 0.000 2.016 42 A HA -0.154 4.172 4.320 0.010 0.000 0.217 42 A C 1.891 179.461 177.584 -0.022 0.000 1.162 42 A CA 0.951 52.810 52.037 -0.295 0.000 0.662 42 A CB -0.724 18.002 19.000 -0.456 0.000 0.812 42 A HN 0.487 nan 8.150 nan 0.000 0.450 43 H N -1.012 117.993 119.070 -0.108 0.000 2.535 43 H HA 0.026 4.587 4.556 0.009 0.000 0.273 43 H C 1.831 177.132 175.328 -0.046 0.000 0.983 43 H CA 0.717 56.731 56.048 -0.057 0.000 1.238 43 H CB 0.222 29.954 29.762 -0.049 0.000 1.412 43 H HN 0.603 nan 8.280 nan 0.000 0.562 44 Q N 0.071 119.907 119.800 0.060 0.000 2.378 44 Q HA 0.048 4.395 4.340 0.010 0.000 0.205 44 Q C 0.196 176.211 176.000 0.025 0.000 0.954 44 Q CA 0.362 56.181 55.803 0.027 0.000 0.901 44 Q CB 0.706 29.445 28.738 0.001 0.000 0.981 44 Q HN 0.055 nan 8.270 nan 0.000 0.483 45 S N -0.834 114.882 115.700 0.027 0.000 2.597 45 S HA 0.165 4.641 4.470 0.010 0.000 0.274 45 S C -1.398 173.223 174.600 0.035 0.000 1.132 45 S CA -0.754 57.464 58.200 0.029 0.000 0.835 45 S CB 0.351 63.567 63.200 0.027 0.000 1.092 45 S HN 0.477 nan 8.310 nan 0.000 0.457 46 N N 0.092 118.819 118.700 0.044 0.000 2.194 46 N HA 0.150 4.896 4.740 0.010 0.000 0.231 46 N C 0.495 176.045 175.510 0.066 0.000 1.247 46 N CA 0.117 53.202 53.050 0.058 0.000 0.884 46 N CB 0.694 39.219 38.487 0.064 0.000 1.146 46 N HN 0.368 nan 8.380 nan 0.000 0.516 47 S N -0.550 115.183 115.700 0.056 0.000 2.666 47 S HA 0.073 4.549 4.470 0.010 0.000 0.239 47 S C 0.497 175.130 174.600 0.054 0.000 1.031 47 S CA -0.337 57.899 58.200 0.060 0.000 1.015 47 S CB -0.147 63.084 63.200 0.052 0.000 0.981 47 S HN 0.293 nan 8.310 nan 0.000 0.547 48 T N 1.182 115.768 114.554 0.052 0.000 2.875 48 T HA 0.552 4.908 4.350 0.010 0.000 0.284 48 T C -0.336 174.406 174.700 0.070 0.000 0.995 48 T CA -0.793 61.338 62.100 0.053 0.000 1.060 48 T CB 0.785 69.684 68.868 0.053 0.000 0.967 48 T HN 0.031 nan 8.240 nan 0.000 0.476 49 N N 1.400 120.145 118.700 0.074 0.000 2.444 49 N HA 0.475 5.221 4.740 0.010 0.000 0.255 49 N C -0.527 175.076 175.510 0.155 0.000 1.255 49 N CA -0.439 52.672 53.050 0.101 0.000 0.933 49 N CB 0.431 38.971 38.487 0.088 0.000 1.143 49 N HN 0.652 nan 8.380 nan 0.000 0.453 50 I N 1.194 121.887 120.570 0.205 0.000 2.619 50 I HA 0.391 4.567 4.170 0.010 0.000 0.292 50 I C -1.190 175.129 176.117 0.336 0.000 1.100 50 I CA -0.836 60.642 61.300 0.296 0.000 1.043 50 I CB 2.147 40.270 38.000 0.205 0.000 1.239 50 I HN 0.170 nan 8.210 nan 0.000 0.420 51 L N 8.422 129.936 121.223 0.484 0.000 2.639 51 L HA 0.637 4.983 4.340 0.010 0.000 0.264 51 L C -1.753 175.513 176.870 0.660 0.000 0.948 51 L CA -0.130 54.969 54.840 0.432 0.000 0.912 51 L CB 1.494 43.785 42.059 0.387 0.000 1.294 51 L HN 0.532 nan 8.230 nan 0.000 0.412 52 F N 1.654 121.852 119.950 0.412 0.000 2.741 52 F HA 0.808 5.343 4.527 0.012 0.000 0.313 52 F C -1.096 174.887 175.800 0.305 0.000 1.153 52 F CA -0.951 57.328 58.000 0.464 0.000 0.931 52 F CB 1.514 40.620 39.000 0.178 0.000 1.335 52 F HN 0.367 nan 8.300 nan 0.000 0.460 53 S N 2.015 117.915 115.700 0.334 0.000 2.520 53 S HA 0.507 4.984 4.470 0.010 0.000 0.324 53 S C -2.166 172.441 174.600 0.010 0.000 1.069 53 S CA -1.577 56.557 58.200 -0.110 0.000 1.121 53 S CB 1.098 64.151 63.200 -0.245 0.000 0.971 53 S HN 0.505 nan 8.310 nan 0.000 0.463 54 P HA -0.132 nan 4.420 nan 0.000 0.215 54 P C 1.553 178.978 177.300 0.208 0.000 1.157 54 P CA 0.854 64.079 63.100 0.209 0.000 0.874 54 P CB 0.109 31.846 31.700 0.062 0.000 0.790 55 V N -0.394 119.557 119.914 0.063 0.000 2.255 55 V HA -0.265 3.862 4.120 0.010 0.000 0.247 55 V C 2.618 178.762 176.094 0.083 0.000 1.051 55 V CA 2.501 64.862 62.300 0.102 0.000 1.018 55 V CB -1.497 30.329 31.823 0.004 0.000 0.641 55 V HN 0.224 nan 8.190 nan 0.000 0.445 56 S N -0.433 115.266 115.700 -0.001 0.000 2.359 56 S HA -0.211 4.265 4.470 0.010 0.000 0.223 56 S C 1.888 176.510 174.600 0.038 0.000 1.039 56 S CA 2.218 60.426 58.200 0.014 0.000 1.042 56 S CB -0.393 62.838 63.200 0.053 0.000 0.915 56 S HN 0.491 nan 8.310 nan 0.000 0.439 57 I N 1.364 121.940 120.570 0.010 0.000 2.202 57 I HA -0.133 4.044 4.170 0.010 0.000 0.242 57 I C 2.796 178.957 176.117 0.072 0.000 1.091 57 I CA 1.091 62.424 61.300 0.054 0.000 1.368 57 I CB -0.555 37.452 38.000 0.012 0.000 1.058 57 I HN 0.381 nan 8.210 nan 0.000 0.410 58 A N 0.780 123.608 122.820 0.014 0.000 1.902 58 A HA -0.170 4.157 4.320 0.010 0.000 0.217 58 A C 2.518 179.935 177.584 -0.279 0.000 1.181 58 A CA 1.916 53.845 52.037 -0.180 0.000 0.623 58 A CB -0.857 18.114 19.000 -0.049 0.000 0.818 58 A HN 0.434 nan 8.150 nan 0.000 0.443 59 A N -0.317 122.280 122.820 -0.372 0.000 1.969 59 A HA 0.223 4.549 4.320 0.010 0.000 0.218 59 A C 2.441 179.919 177.584 -0.175 0.000 1.169 59 A CA 1.808 53.476 52.037 -0.615 0.000 0.635 59 A CB -0.861 17.974 19.000 -0.275 0.000 0.810 59 A HN 1.021 nan 8.150 nan 0.000 0.445 60 A N -1.110 121.696 122.820 -0.024 0.000 1.902 60 A HA 0.002 4.328 4.320 0.010 0.000 0.217 60 A C 1.841 179.357 177.584 -0.113 0.000 1.181 60 A CA 1.622 53.665 52.037 0.010 0.000 0.623 60 A CB -0.606 18.502 19.000 0.181 0.000 0.818 60 A HN 0.469 nan 8.150 nan 0.000 0.443 61 F N -0.633 119.211 119.950 -0.177 0.000 2.530 61 F HA 0.253 4.785 4.527 0.009 0.000 0.292 61 F C 2.638 178.316 175.800 -0.203 0.000 1.109 61 F CA 0.154 58.056 58.000 -0.163 0.000 1.450 61 F CB -0.507 38.416 39.000 -0.129 0.000 1.114 61 F HN 0.229 nan 8.300 nan 0.000 0.560 62 A N 0.188 122.945 122.820 -0.105 0.000 1.933 62 A HA -0.228 4.098 4.320 0.010 0.000 0.218 62 A C 2.299 179.746 177.584 -0.229 0.000 1.175 62 A CA 1.789 53.765 52.037 -0.102 0.000 0.628 62 A CB -0.775 18.114 19.000 -0.185 0.000 0.814 62 A HN 0.417 nan 8.150 nan 0.000 0.444 63 M N -1.111 118.072 119.600 -0.695 0.000 2.086 63 M HA -0.122 4.364 4.480 0.010 0.000 0.261 63 M C 2.019 178.088 176.300 -0.385 0.000 1.067 63 M CA 1.989 56.620 55.300 -1.115 0.000 1.116 63 M CB -0.234 31.699 32.600 -1.111 0.000 1.348 63 M HN 0.336 nan 8.290 nan 0.000 0.407 64 L N 0.917 121.988 121.223 -0.253 0.000 2.187 64 L HA -0.166 4.181 4.340 0.010 0.000 0.213 64 L C 2.675 179.517 176.870 -0.047 0.000 1.100 64 L CA 2.116 56.896 54.840 -0.100 0.000 0.765 64 L CB -0.631 41.260 42.059 -0.279 0.000 0.904 64 L HN 0.613 nan 8.230 nan 0.000 0.437 65 S N -1.535 114.137 115.700 -0.048 0.000 2.469 65 S HA -0.159 4.317 4.470 0.010 0.000 0.238 65 S C 1.909 176.600 174.600 0.152 0.000 0.998 65 S CA 1.019 59.228 58.200 0.015 0.000 0.957 65 S CB -0.742 62.416 63.200 -0.070 0.000 0.764 65 S HN 0.523 nan 8.310 nan 0.000 0.514 66 L N 0.649 121.920 121.223 0.080 0.000 2.217 66 L HA 0.134 4.480 4.340 0.010 0.000 0.211 66 L C 2.272 179.178 176.870 0.061 0.000 1.107 66 L CA 0.963 55.848 54.840 0.075 0.000 0.783 66 L CB -0.575 41.513 42.059 0.049 0.000 0.919 66 L HN 0.563 nan 8.230 nan 0.000 0.442 67 G N -0.637 108.113 108.800 -0.084 0.000 3.707 67 G HA2 0.560 4.526 3.960 0.010 0.000 0.286 67 G HA3 0.560 4.526 3.960 0.010 0.000 0.286 67 G C 0.006 174.731 174.900 -0.291 0.000 1.112 67 G CA 0.416 45.240 45.100 -0.461 0.000 0.861 67 G HN 0.260 nan 8.290 nan 0.000 0.534 68 A N 0.313 123.076 122.820 -0.095 0.000 2.479 68 A HA 0.937 5.263 4.320 0.010 0.000 0.296 68 A C -0.639 176.952 177.584 0.011 0.000 1.121 68 A CA -0.785 51.228 52.037 -0.039 0.000 0.743 68 A CB 2.065 21.073 19.000 0.012 0.000 1.323 68 A HN 0.191 nan 8.150 nan 0.000 0.415 69 K N -0.209 120.186 120.400 -0.008 0.000 2.509 69 K HA 0.676 5.002 4.320 0.010 0.000 0.266 69 K C 0.426 177.021 176.600 -0.009 0.000 0.987 69 K CA -0.333 55.914 56.287 -0.066 0.000 0.868 69 K CB 2.080 34.517 32.500 -0.103 0.000 1.421 69 K HN 1.922 nan 8.250 nan 0.000 0.444 70 G N 1.673 110.449 108.800 -0.039 0.000 2.574 70 G HA2 -0.352 3.614 3.960 0.010 0.000 0.286 70 G HA3 -0.352 3.614 3.960 0.010 0.000 0.286 70 G C 0.313 175.252 174.900 0.065 0.000 1.212 70 G CA 0.785 45.889 45.100 0.005 0.000 0.979 70 G HN 0.719 nan 8.290 nan 0.000 0.557 71 D N 0.022 120.447 120.400 0.043 0.000 2.144 71 D HA 0.006 4.652 4.640 0.010 0.000 0.199 71 D C 2.716 179.047 176.300 0.051 0.000 0.984 71 D CA 2.028 56.057 54.000 0.047 0.000 0.834 71 D CB -0.770 40.047 40.800 0.029 0.000 0.955 71 D HN 0.464 nan 8.370 nan 0.000 0.465 72 T N -0.051 114.528 114.554 0.041 0.000 2.652 72 T HA -0.214 4.143 4.350 0.010 0.000 0.267 72 T C 1.789 176.519 174.700 0.050 0.000 1.039 72 T CA 1.408 63.522 62.100 0.024 0.000 1.153 72 T CB -0.418 68.449 68.868 -0.001 0.000 0.863 72 T HN 0.345 nan 8.240 nan 0.000 0.428 73 H N 1.428 120.484 119.070 -0.023 0.000 2.357 73 H HA -0.069 4.492 4.556 0.008 0.000 0.301 73 H C 1.520 176.856 175.328 0.013 0.000 1.082 73 H CA 1.715 57.758 56.048 -0.009 0.000 1.342 73 H CB -0.304 29.449 29.762 -0.014 0.000 1.389 73 H HN 0.267 nan 8.280 nan 0.000 0.511 74 D N 0.397 120.899 120.400 0.170 0.000 2.149 74 D HA -0.108 4.538 4.640 0.010 0.000 0.201 74 D C 2.239 178.548 176.300 0.015 0.000 0.972 74 D CA 0.949 55.007 54.000 0.097 0.000 0.835 74 D CB -0.157 40.724 40.800 0.135 0.000 0.966 74 D HN 0.558 nan 8.370 nan 0.000 0.476 75 E N 0.071 120.283 120.200 0.020 0.000 2.110 75 E HA -0.147 4.210 4.350 0.010 0.000 0.193 75 E C 1.987 178.588 176.600 0.002 0.000 0.988 75 E CA 0.648 57.058 56.400 0.017 0.000 0.804 75 E CB 0.010 29.724 29.700 0.023 0.000 0.745 75 E HN 0.279 nan 8.360 nan 0.000 0.458 76 I N 0.704 121.260 120.570 -0.023 0.000 2.163 76 I HA -0.286 3.890 4.170 0.010 0.000 0.240 76 I C 2.334 178.441 176.117 -0.016 0.000 1.081 76 I CA 0.897 62.190 61.300 -0.011 0.000 1.353 76 I CB -0.189 37.810 38.000 -0.002 0.000 1.054 76 I HN 0.186 nan 8.210 nan 0.000 0.407 77 L N 0.226 121.416 121.223 -0.056 0.000 2.191 77 L HA -0.171 4.175 4.340 0.010 0.000 0.212 77 L C 2.222 179.183 176.870 0.152 0.000 1.103 77 L CA 1.278 56.143 54.840 0.043 0.000 0.769 77 L CB -0.528 41.474 42.059 -0.094 0.000 0.908 77 L HN 0.319 nan 8.230 nan 0.000 0.438 78 E N -0.217 120.023 120.200 0.067 0.000 2.385 78 E HA -0.034 4.322 4.350 0.010 0.000 0.194 78 E C 2.115 178.734 176.600 0.031 0.000 1.013 78 E CA 0.630 57.070 56.400 0.067 0.000 0.866 78 E CB 0.037 29.768 29.700 0.052 0.000 0.832 78 E HN 0.498 nan 8.360 nan 0.000 0.500 79 G N 0.882 109.689 108.800 0.012 0.000 2.712 79 G HA2 -0.075 3.892 3.960 0.010 0.000 0.212 79 G HA3 -0.075 3.892 3.960 0.010 0.000 0.212 79 G C 1.280 176.155 174.900 -0.040 0.000 1.142 79 G CA -0.001 45.100 45.100 0.002 0.000 0.789 79 G HN 0.088 nan 8.290 nan 0.000 0.535 80 L N 0.306 121.454 121.223 -0.125 0.000 2.741 80 L HA 0.245 4.591 4.340 0.010 0.000 0.237 80 L C 0.219 176.838 176.870 -0.420 0.000 1.178 80 L CA -0.353 54.243 54.840 -0.407 0.000 0.973 80 L CB -0.255 41.634 42.059 -0.284 0.000 1.255 80 L HN 0.109 nan 8.230 nan 0.000 0.498 81 N N 0.647 119.231 118.700 -0.195 0.000 2.746 81 N HA -0.189 4.557 4.740 0.010 0.000 0.250 81 N C -1.041 174.243 175.510 -0.376 0.000 1.055 81 N CA 0.900 53.820 53.050 -0.215 0.000 0.699 81 N CB -1.093 37.293 38.487 -0.168 0.000 0.919 81 N HN 0.122 nan 8.380 nan 0.000 0.548 82 F N 0.534 120.468 119.950 -0.027 0.000 2.529 82 F HA 0.292 4.824 4.527 0.008 0.000 0.320 82 F C 0.766 176.556 175.800 -0.017 0.000 1.118 82 F CA -1.143 56.839 58.000 -0.030 0.000 0.915 82 F CB 1.377 40.349 39.000 -0.047 0.000 1.161 82 F HN -0.092 nan 8.300 nan 0.000 0.445 83 N N 3.796 122.609 118.700 0.188 0.000 2.602 83 N HA 0.245 4.992 4.740 0.010 0.000 0.238 83 N C 0.685 176.252 175.510 0.095 0.000 1.084 83 N CA -0.022 53.092 53.050 0.108 0.000 0.952 83 N CB 0.372 38.903 38.487 0.073 0.000 1.244 83 N HN 0.687 nan 8.380 nan 0.000 0.512 84 L N 1.307 122.580 121.223 0.084 0.000 2.551 84 L HA -0.126 4.220 4.340 0.010 0.000 0.230 84 L C 1.184 178.082 176.870 0.046 0.000 1.163 84 L CA 0.900 55.775 54.840 0.058 0.000 0.826 84 L CB -0.423 41.675 42.059 0.065 0.000 0.943 84 L HN 0.531 nan 8.230 nan 0.000 0.452 85 T N -1.090 113.492 114.554 0.046 0.000 3.100 85 T HA -0.031 4.325 4.350 0.010 0.000 0.253 85 T C 1.366 176.085 174.700 0.032 0.000 1.118 85 T CA 0.853 62.974 62.100 0.036 0.000 1.058 85 T CB 0.057 68.945 68.868 0.033 0.000 0.953 85 T HN 0.638 nan 8.240 nan 0.000 0.515 86 E N -0.026 120.196 120.200 0.037 0.000 2.633 86 E HA 0.267 4.624 4.350 0.010 0.000 0.222 86 E C 0.266 176.884 176.600 0.030 0.000 0.899 86 E CA -0.239 56.180 56.400 0.032 0.000 1.292 86 E CB 0.571 30.292 29.700 0.035 0.000 1.257 86 E HN 0.383 nan 8.360 nan 0.000 0.626 87 I N 2.211 122.800 120.570 0.032 0.000 2.498 87 I HA 0.442 4.618 4.170 0.010 0.000 0.290 87 I C -2.805 173.304 176.117 -0.014 0.000 1.032 87 I CA -2.845 58.463 61.300 0.013 0.000 1.073 87 I CB 2.206 40.225 38.000 0.032 0.000 1.251 87 I HN -0.166 nan 8.210 nan 0.000 0.426 88 P HA 0.222 nan 4.420 nan 0.000 0.276 88 P C 0.076 177.345 177.300 -0.053 0.000 1.253 88 P CA -0.139 62.949 63.100 -0.020 0.000 0.766 88 P CB 0.741 32.435 31.700 -0.009 0.000 0.845 89 E N 2.708 122.889 120.200 -0.031 0.000 2.114 89 E HA -0.301 4.055 4.350 0.010 0.000 0.199 89 E C 1.889 178.481 176.600 -0.014 0.000 1.008 89 E CA 1.792 58.161 56.400 -0.051 0.000 0.810 89 E CB -0.347 29.409 29.700 0.094 0.000 0.739 89 E HN 0.550 nan 8.360 nan 0.000 0.456 90 A N 1.278 124.136 122.820 0.064 0.000 1.986 90 A HA -0.262 4.064 4.320 0.010 0.000 0.220 90 A C 2.097 179.700 177.584 0.032 0.000 1.171 90 A CA 1.358 53.453 52.037 0.097 0.000 0.640 90 A CB -0.340 18.697 19.000 0.062 0.000 0.811 90 A HN 0.155 nan 8.150 nan 0.000 0.451 91 Q N -0.185 119.595 119.800 -0.033 0.000 2.050 91 Q HA -0.146 4.200 4.340 0.010 0.000 0.202 91 Q C 2.188 178.113 176.000 -0.126 0.000 0.980 91 Q CA 1.502 57.266 55.803 -0.064 0.000 0.840 91 Q CB -0.517 28.178 28.738 -0.070 0.000 0.898 91 Q HN 0.786 nan 8.270 nan 0.000 0.424 92 I N 0.725 121.146 120.570 -0.249 0.000 2.052 92 I HA -0.334 3.842 4.170 0.010 0.000 0.235 92 I C 2.385 178.400 176.117 -0.171 0.000 1.046 92 I CA 1.509 62.566 61.300 -0.404 0.000 1.308 92 I CB -0.726 36.825 38.000 -0.747 0.000 1.031 92 I HN 0.301 nan 8.210 nan 0.000 0.395 93 H N 0.097 119.221 119.070 0.091 0.000 2.426 93 H HA -0.212 4.350 4.556 0.010 0.000 0.298 93 H C 2.080 177.448 175.328 0.065 0.000 1.107 93 H CA 1.747 57.913 56.048 0.196 0.000 1.298 93 H CB -0.399 29.485 29.762 0.204 0.000 1.377 93 H HN 0.389 nan 8.280 nan 0.000 0.519 94 E N 0.750 121.016 120.200 0.110 0.000 2.077 94 E HA -0.094 4.262 4.350 0.010 0.000 0.193 94 E C 2.591 179.183 176.600 -0.013 0.000 0.989 94 E CA 1.325 57.748 56.400 0.038 0.000 0.800 94 E CB -0.567 29.140 29.700 0.011 0.000 0.746 94 E HN 0.460 nan 8.360 nan 0.000 0.452 95 G N -0.768 107.988 108.800 -0.072 0.000 2.404 95 G HA2 -0.231 3.735 3.960 0.010 0.000 0.215 95 G HA3 -0.231 3.735 3.960 0.010 0.000 0.215 95 G C 1.334 176.141 174.900 -0.155 0.000 1.174 95 G CA 0.661 45.671 45.100 -0.149 0.000 0.780 95 G HN 0.278 nan 8.290 nan 0.000 0.537 96 F N 1.029 120.925 119.950 -0.089 0.000 2.202 96 F HA -0.068 4.464 4.527 0.009 0.000 0.301 96 F C 2.841 178.500 175.800 -0.235 0.000 1.082 96 F CA 1.492 59.398 58.000 -0.157 0.000 1.313 96 F CB -0.383 38.500 39.000 -0.195 0.000 1.024 96 F HN 0.230 nan 8.300 nan 0.000 0.495 97 Q N 0.343 120.116 119.800 -0.045 0.000 2.050 97 Q HA -0.222 4.124 4.340 0.010 0.000 0.202 97 Q C 2.091 178.104 176.000 0.021 0.000 0.980 97 Q CA 1.885 57.662 55.803 -0.043 0.000 0.840 97 Q CB -0.165 28.554 28.738 -0.033 0.000 0.898 97 Q HN 0.468 nan 8.270 nan 0.000 0.424 98 E N 0.063 120.261 120.200 -0.003 0.000 2.077 98 E HA -0.198 4.158 4.350 0.010 0.000 0.193 98 E C 2.060 178.649 176.600 -0.018 0.000 0.989 98 E CA 1.034 57.430 56.400 -0.005 0.000 0.800 98 E CB -0.093 29.595 29.700 -0.020 0.000 0.746 98 E HN 0.268 nan 8.360 nan 0.000 0.452 99 L N 1.006 122.212 121.223 -0.030 0.000 1.994 99 L HA -0.172 4.175 4.340 0.010 0.000 0.208 99 L C 2.034 178.880 176.870 -0.041 0.000 1.071 99 L CA 1.655 56.477 54.840 -0.031 0.000 0.745 99 L CB -0.441 41.602 42.059 -0.027 0.000 0.892 99 L HN 0.116 nan 8.230 nan 0.000 0.431 100 L N -0.876 120.320 121.223 -0.045 0.000 2.275 100 L HA -0.143 4.204 4.340 0.010 0.000 0.215 100 L C 2.631 179.325 176.870 -0.293 0.000 1.119 100 L CA 0.768 55.509 54.840 -0.164 0.000 0.790 100 L CB -0.511 41.439 42.059 -0.181 0.000 0.919 100 L HN 0.299 nan 8.230 nan 0.000 0.443 101 R N 0.432 120.858 120.500 -0.123 0.000 2.061 101 R HA -0.123 4.223 4.340 0.010 0.000 0.230 101 R C 2.179 178.444 176.300 -0.058 0.000 1.140 101 R CA 2.247 58.321 56.100 -0.045 0.000 0.940 101 R CB -0.877 29.452 30.300 0.047 0.000 0.839 101 R HN 0.121 nan 8.270 nan 0.000 0.429 102 T N 1.217 115.746 114.554 -0.043 0.000 2.915 102 T HA -0.013 4.344 4.350 0.010 0.000 0.269 102 T C 1.542 176.216 174.700 -0.045 0.000 1.071 102 T CA 1.199 63.282 62.100 -0.030 0.000 1.132 102 T CB -0.094 68.762 68.868 -0.020 0.000 0.878 102 T HN 0.153 nan 8.240 nan 0.000 0.479 103 L N 0.957 122.134 121.223 -0.077 0.000 2.376 103 L HA 0.077 4.423 4.340 0.010 0.000 0.219 103 L C 1.674 178.501 176.870 -0.072 0.000 1.133 103 L CA 0.663 55.455 54.840 -0.080 0.000 0.816 103 L CB -0.283 41.716 42.059 -0.101 0.000 0.933 103 L HN 0.213 nan 8.230 nan 0.000 0.449 104 N N -0.974 117.671 118.700 -0.092 0.000 2.214 104 N HA 0.037 4.783 4.740 0.010 0.000 0.214 104 N C -0.047 175.457 175.510 -0.009 0.000 1.132 104 N CA -0.000 53.013 53.050 -0.060 0.000 0.856 104 N CB 0.419 38.833 38.487 -0.122 0.000 1.020 104 N HN 0.221 nan 8.380 nan 0.000 0.509 105 Q N 1.077 120.875 119.800 -0.004 0.000 2.264 105 Q HA 0.024 4.370 4.340 0.010 0.000 0.296 105 Q C -1.382 174.634 176.000 0.027 0.000 1.103 105 Q CA -0.739 55.074 55.803 0.016 0.000 0.967 105 Q CB 0.533 29.280 28.738 0.016 0.000 1.090 105 Q HN 0.140 nan 8.270 nan 0.000 0.379 106 P HA -0.128 nan 4.420 nan 0.000 0.221 106 P C -0.348 176.973 177.300 0.035 0.000 1.145 106 P CA 1.173 64.296 63.100 0.037 0.000 0.795 106 P CB 0.369 32.092 31.700 0.038 0.000 0.775 107 D N -1.820 118.599 120.400 0.032 0.000 2.491 107 D HA 0.080 4.726 4.640 0.010 0.000 0.228 107 D C -0.023 176.298 176.300 0.034 0.000 1.183 107 D CA 0.097 54.116 54.000 0.032 0.000 0.827 107 D CB -0.237 40.580 40.800 0.029 0.000 0.989 107 D HN -0.056 nan 8.370 nan 0.000 0.494 108 S N 0.327 116.049 115.700 0.036 0.000 2.475 108 S HA 0.083 4.559 4.470 0.010 0.000 0.281 108 S C 1.151 175.780 174.600 0.048 0.000 1.198 108 S CA -0.461 57.763 58.200 0.039 0.000 1.063 108 S CB 1.032 64.252 63.200 0.034 0.000 0.972 108 S HN 0.121 nan 8.310 nan 0.000 0.486 109 Q N 3.094 122.926 119.800 0.053 0.000 2.369 109 Q HA -0.030 4.317 4.340 0.010 0.000 0.206 109 Q C 1.511 177.550 176.000 0.066 0.000 0.963 109 Q CA 0.461 56.298 55.803 0.057 0.000 0.894 109 Q CB -0.100 28.678 28.738 0.066 0.000 0.965 109 Q HN 0.700 nan 8.270 nan 0.000 0.475 110 L N 0.933 122.203 121.223 0.077 0.000 2.017 110 L HA -0.156 4.190 4.340 0.010 0.000 0.208 110 L C 0.350 177.307 176.870 0.145 0.000 1.073 110 L CA 1.790 56.700 54.840 0.116 0.000 0.745 110 L CB -0.155 41.947 42.059 0.071 0.000 0.894 110 L HN 0.265 nan 8.230 nan 0.000 0.432 111 Q N -0.547 119.315 119.800 0.104 0.000 2.459 111 Q HA -0.221 4.125 4.340 0.010 0.000 0.314 111 Q C -0.621 175.482 176.000 0.171 0.000 1.432 111 Q CA 0.389 56.259 55.803 0.111 0.000 0.823 111 Q CB -1.979 26.805 28.738 0.077 0.000 1.124 111 Q HN 0.282 nan 8.270 nan 0.000 0.392 112 L N 1.439 122.749 121.223 0.144 0.000 2.260 112 L HA 0.341 4.687 4.340 0.010 0.000 0.289 112 L C 0.382 177.343 176.870 0.152 0.000 1.057 112 L CA 0.643 55.572 54.840 0.148 0.000 0.811 112 L CB 1.367 43.428 42.059 0.003 0.000 1.184 112 L HN 0.222 nan 8.230 nan 0.000 0.429 113 T N 0.993 115.691 114.554 0.241 0.000 2.853 113 T HA 0.513 4.870 4.350 0.010 0.000 0.317 113 T C -0.024 174.860 174.700 0.307 0.000 1.059 113 T CA -0.487 61.774 62.100 0.269 0.000 0.954 113 T CB 0.657 69.726 68.868 0.334 0.000 0.994 113 T HN 0.639 nan 8.240 nan 0.000 0.479 114 T N 2.074 116.730 114.554 0.170 0.000 2.906 114 T HA 0.835 5.192 4.350 0.010 0.000 0.295 114 T C -0.318 174.274 174.700 -0.181 0.000 1.061 114 T CA -0.199 61.907 62.100 0.010 0.000 1.000 114 T CB 1.455 70.301 68.868 -0.037 0.000 1.103 114 T HN 1.135 nan 8.240 nan 0.000 0.486 115 G N 2.322 110.662 108.800 -0.767 0.000 2.677 115 G HA2 0.510 4.476 3.960 0.010 0.000 0.291 115 G HA3 0.510 4.476 3.960 0.010 0.000 0.291 115 G C -1.880 172.743 174.900 -0.461 0.000 1.435 115 G CA -0.684 44.110 45.100 -0.510 0.000 0.826 115 G HN 0.663 nan 8.290 nan 0.000 0.491 116 N N -0.410 118.284 118.700 -0.011 0.000 2.342 116 N HA 0.564 5.311 4.740 0.010 0.000 0.293 116 N C -0.274 175.386 175.510 0.250 0.000 1.026 116 N CA -0.270 52.837 53.050 0.095 0.000 0.857 116 N CB 2.228 40.733 38.487 0.029 0.000 1.256 116 N HN 0.742 nan 8.380 nan 0.000 0.484 117 G N 2.141 111.155 108.800 0.356 0.000 2.603 117 G HA2 0.468 4.435 3.960 0.010 0.000 0.324 117 G HA3 0.468 4.435 3.960 0.010 0.000 0.324 117 G C -0.331 174.683 174.900 0.191 0.000 1.178 117 G CA -0.387 44.893 45.100 0.299 0.000 1.023 117 G HN 0.427 nan 8.290 nan 0.000 0.482 118 L N 2.619 123.702 121.223 -0.232 0.000 2.261 118 L HA 0.446 4.792 4.340 0.010 0.000 0.289 118 L C -0.843 175.895 176.870 -0.219 0.000 1.059 118 L CA -0.581 54.195 54.840 -0.107 0.000 0.816 118 L CB 0.676 42.675 42.059 -0.100 0.000 1.191 118 L HN 0.366 nan 8.230 nan 0.000 0.431 119 F N 4.790 124.830 119.950 0.150 0.000 2.434 119 F HA 0.463 4.995 4.527 0.010 0.000 0.355 119 F C -0.369 175.738 175.800 0.513 0.000 1.115 119 F CA -0.625 57.555 58.000 0.301 0.000 1.010 119 F CB 1.250 40.439 39.000 0.315 0.000 1.234 119 F HN 0.142 nan 8.300 nan 0.000 0.439 120 L N 2.064 123.628 121.223 0.568 0.000 2.334 120 L HA 0.562 4.909 4.340 0.010 0.000 0.272 120 L C 0.370 177.584 176.870 0.573 0.000 1.020 120 L CA -0.757 54.413 54.840 0.551 0.000 0.812 120 L CB 1.758 43.986 42.059 0.282 0.000 1.264 120 L HN 0.600 nan 8.230 nan 0.000 0.439 121 S N -0.069 115.967 115.700 0.560 0.000 2.563 121 S HA 0.083 4.559 4.470 0.010 0.000 0.284 121 S C 0.089 174.841 174.600 0.253 0.000 1.331 121 S CA -0.525 57.992 58.200 0.528 0.000 1.047 121 S CB 0.212 63.624 63.200 0.353 0.000 0.859 121 S HN 0.677 nan 8.310 nan 0.000 0.514 122 E N 1.537 121.844 120.200 0.178 0.000 2.418 122 E HA 0.369 4.725 4.350 0.010 0.000 0.261 122 E C 0.832 177.480 176.600 0.079 0.000 1.070 122 E CA 0.416 56.872 56.400 0.094 0.000 0.931 122 E CB -0.137 29.595 29.700 0.053 0.000 0.954 122 E HN 1.307 nan 8.360 nan 0.000 0.439 123 G N 3.218 112.050 108.800 0.053 0.000 2.392 123 G HA2 -0.215 3.752 3.960 0.010 0.000 0.256 123 G HA3 -0.215 3.752 3.960 0.010 0.000 0.256 123 G C -0.683 174.240 174.900 0.037 0.000 0.920 123 G CA 0.488 45.611 45.100 0.038 0.000 1.316 123 G HN 0.428 nan 8.290 nan 0.000 0.416 124 L N 0.142 121.381 121.223 0.027 0.000 2.641 124 L HA 0.715 5.062 4.340 0.010 0.000 0.261 124 L C 0.399 177.266 176.870 -0.004 0.000 0.926 124 L CA -0.521 54.325 54.840 0.010 0.000 0.917 124 L CB 1.373 43.442 42.059 0.017 0.000 1.361 124 L HN 0.690 nan 8.230 nan 0.000 0.417 125 K N 5.679 126.067 120.400 -0.020 0.000 2.315 125 K HA 0.539 4.866 4.320 0.010 0.000 0.291 125 K C -0.928 175.648 176.600 -0.040 0.000 1.074 125 K CA 0.041 56.314 56.287 -0.024 0.000 0.936 125 K CB -0.324 32.159 32.500 -0.028 0.000 1.049 125 K HN 0.525 nan 8.250 nan 0.000 0.471 126 L N 2.565 123.774 121.223 -0.022 0.000 2.282 126 L HA 0.341 4.687 4.340 0.010 0.000 0.288 126 L C 0.126 176.997 176.870 0.003 0.000 1.033 126 L CA -1.511 53.318 54.840 -0.018 0.000 0.807 126 L CB 1.821 43.894 42.059 0.022 0.000 1.209 126 L HN 0.347 nan 8.230 nan 0.000 0.423 127 V N 3.286 123.195 119.914 -0.007 0.000 2.509 127 V HA -0.115 4.011 4.120 0.010 0.000 0.297 127 V C 1.113 177.245 176.094 0.063 0.000 1.014 127 V CA 0.277 62.586 62.300 0.014 0.000 1.127 127 V CB 0.184 32.005 31.823 -0.003 0.000 0.925 127 V HN 0.771 nan 8.190 nan 0.000 0.480 128 D N 3.935 124.351 120.400 0.028 0.000 2.218 128 D HA -0.150 4.496 4.640 0.010 0.000 0.204 128 D C 1.942 178.250 176.300 0.013 0.000 0.976 128 D CA 0.945 54.955 54.000 0.016 0.000 0.853 128 D CB 0.230 41.029 40.800 -0.002 0.000 0.939 128 D HN 0.519 nan 8.370 nan 0.000 0.481 129 K N 0.582 120.998 120.400 0.026 0.000 2.147 129 K HA -0.129 4.197 4.320 0.010 0.000 0.205 129 K C 1.729 178.354 176.600 0.041 0.000 1.049 129 K CA 0.519 56.817 56.287 0.018 0.000 0.936 129 K CB -0.523 31.988 32.500 0.017 0.000 0.722 129 K HN 0.063 nan 8.250 nan 0.000 0.446 130 F N 0.765 120.668 119.950 -0.078 0.000 2.074 130 F HA 0.012 4.546 4.527 0.012 0.000 0.293 130 F C 1.513 177.259 175.800 -0.089 0.000 1.116 130 F CA 1.335 59.279 58.000 -0.093 0.000 1.212 130 F CB -0.478 38.458 39.000 -0.106 0.000 0.998 130 F HN -0.064 nan 8.300 nan 0.000 0.471 131 L N 0.255 121.386 121.223 -0.153 0.000 2.189 131 L HA -0.249 4.097 4.340 0.010 0.000 0.214 131 L C 2.426 179.149 176.870 -0.246 0.000 1.097 131 L CA 1.878 56.565 54.840 -0.255 0.000 0.764 131 L CB -0.817 41.188 42.059 -0.090 0.000 0.900 131 L HN 0.380 nan 8.230 nan 0.000 0.436 132 E N 0.169 120.266 120.200 -0.171 0.000 2.033 132 E HA -0.189 4.167 4.350 0.010 0.000 0.189 132 E C 1.659 178.161 176.600 -0.163 0.000 0.979 132 E CA 1.004 57.322 56.400 -0.136 0.000 0.802 132 E CB 0.182 29.834 29.700 -0.080 0.000 0.763 132 E HN 0.395 nan 8.360 nan 0.000 0.449 133 D N 0.404 120.698 120.400 -0.177 0.000 2.117 133 D HA -0.142 4.504 4.640 0.010 0.000 0.197 133 D C 2.002 178.195 176.300 -0.178 0.000 0.987 133 D CA 0.819 54.730 54.000 -0.150 0.000 0.829 133 D CB -0.158 40.567 40.800 -0.124 0.000 0.961 133 D HN 0.099 nan 8.370 nan 0.000 0.460 134 V N 0.842 120.534 119.914 -0.371 0.000 2.982 134 V HA -0.242 3.884 4.120 0.010 0.000 0.265 134 V C 2.454 178.435 176.094 -0.189 0.000 1.122 134 V CA 2.239 64.325 62.300 -0.357 0.000 1.143 134 V CB -0.642 30.793 31.823 -0.647 0.000 0.726 134 V HN 0.366 nan 8.190 nan 0.000 0.507 135 K N 1.174 121.462 120.400 -0.187 0.000 2.161 135 K HA -0.004 4.322 4.320 0.010 0.000 0.205 135 K C 2.100 178.585 176.600 -0.192 0.000 1.035 135 K CA 0.931 57.123 56.287 -0.158 0.000 0.970 135 K CB -0.427 31.987 32.500 -0.144 0.000 0.866 135 K HN 0.655 nan 8.250 nan 0.000 0.461 136 K N 0.517 120.814 120.400 -0.172 0.000 2.155 136 K HA 0.101 4.428 4.320 0.010 0.000 0.203 136 K C 2.012 178.466 176.600 -0.242 0.000 1.052 136 K CA 1.315 57.482 56.287 -0.200 0.000 0.948 136 K CB -0.160 32.267 32.500 -0.123 0.000 0.728 136 K HN 0.296 nan 8.250 nan 0.000 0.448 137 L N -0.777 120.367 121.223 -0.132 0.000 2.262 137 L HA 0.077 4.423 4.340 0.010 0.000 0.197 137 L C 1.211 178.017 176.870 -0.107 0.000 1.073 137 L CA 0.485 55.276 54.840 -0.083 0.000 0.800 137 L CB -0.048 42.061 42.059 0.083 0.000 0.987 137 L HN 0.054 nan 8.230 nan 0.000 0.470 138 Y N -0.840 119.443 120.300 -0.027 0.000 2.625 138 Y HA 0.159 4.715 4.550 0.011 0.000 0.285 138 Y C 0.204 176.209 175.900 0.175 0.000 1.168 138 Y CA -1.033 57.124 58.100 0.097 0.000 1.250 138 Y CB -0.917 37.529 38.460 -0.023 0.000 1.130 138 Y HN 0.205 nan 8.280 nan 0.000 0.526 139 H N -1.663 117.424 119.070 0.029 0.000 2.580 139 H HA -0.203 4.359 4.556 0.010 0.000 0.316 139 H C 0.154 175.486 175.328 0.007 0.000 1.073 139 H CA 0.456 56.509 56.048 0.009 0.000 1.135 139 H CB -1.822 27.945 29.762 0.009 0.000 1.437 139 H HN 0.123 nan 8.280 nan 0.000 0.404 140 S N -0.154 115.584 115.700 0.063 0.000 2.690 140 S HA 0.505 4.981 4.470 0.010 0.000 0.291 140 S C 0.485 175.006 174.600 -0.131 0.000 1.138 140 S CA -1.085 57.106 58.200 -0.015 0.000 1.013 140 S CB 1.933 65.102 63.200 -0.053 0.000 1.053 140 S HN 0.376 nan 8.310 nan 0.000 0.539 141 E N 0.634 120.700 120.200 -0.223 0.000 2.187 141 E HA 0.623 4.979 4.350 0.010 0.000 0.268 141 E C -1.011 175.068 176.600 -0.868 0.000 0.896 141 E CA -0.659 55.436 56.400 -0.509 0.000 0.766 141 E CB 1.748 31.155 29.700 -0.489 0.000 1.142 141 E HN 0.605 nan 8.360 nan 0.000 0.408 142 A N 3.254 125.569 122.820 -0.842 0.000 2.304 142 A HA 0.725 5.052 4.320 0.010 0.000 0.323 142 A C -1.301 175.789 177.584 -0.823 0.000 1.195 142 A CA -0.448 51.167 52.037 -0.702 0.000 0.826 142 A CB 0.311 19.125 19.000 -0.310 0.000 1.184 142 A HN 0.450 nan 8.150 nan 0.000 0.496 143 F N 0.260 119.972 119.950 -0.395 0.000 2.576 143 F HA 0.632 5.165 4.527 0.011 0.000 0.313 143 F C 0.630 176.327 175.800 -0.172 0.000 1.078 143 F CA -0.633 57.149 58.000 -0.363 0.000 0.921 143 F CB 2.436 41.043 39.000 -0.655 0.000 1.232 143 F HN 0.573 nan 8.300 nan 0.000 0.459 144 T N 0.215 114.851 114.554 0.138 0.000 2.823 144 T HA 0.832 5.189 4.350 0.010 0.000 0.279 144 T C -0.692 174.046 174.700 0.063 0.000 0.998 144 T CA -0.678 61.492 62.100 0.117 0.000 0.994 144 T CB 1.315 70.235 68.868 0.087 0.000 0.960 144 T HN 0.830 nan 8.240 nan 0.000 0.448 145 V N -0.047 119.870 119.914 0.004 0.000 3.188 145 V HA 0.644 4.771 4.120 0.010 0.000 0.305 145 V C -0.734 175.228 176.094 -0.220 0.000 1.232 145 V CA -1.315 60.895 62.300 -0.149 0.000 1.043 145 V CB 2.159 33.823 31.823 -0.265 0.000 1.068 145 V HN 0.925 nan 8.190 nan 0.000 0.439 146 N N 1.032 119.624 118.700 -0.181 0.000 2.448 146 N HA 0.270 5.016 4.740 0.010 0.000 0.250 146 N C -0.128 175.306 175.510 -0.127 0.000 1.136 146 N CA -0.149 52.849 53.050 -0.087 0.000 0.953 146 N CB 0.361 38.826 38.487 -0.037 0.000 1.251 146 N HN 0.741 nan 8.380 nan 0.000 0.502 147 F N 1.401 121.389 119.950 0.064 0.000 2.802 147 F HA 0.180 4.715 4.527 0.012 0.000 0.300 147 F C 2.198 178.022 175.800 0.041 0.000 1.168 147 F CA 0.115 58.149 58.000 0.058 0.000 1.433 147 F CB 0.044 39.087 39.000 0.071 0.000 1.115 147 F HN 0.552 nan 8.300 nan 0.000 0.582 148 G N -1.329 107.570 108.800 0.165 0.000 2.403 148 G HA2 -0.184 3.782 3.960 0.010 0.000 0.216 148 G HA3 -0.184 3.782 3.960 0.010 0.000 0.216 148 G C 0.572 175.519 174.900 0.079 0.000 1.154 148 G CA 0.306 45.472 45.100 0.110 0.000 0.784 148 G HN 0.162 nan 8.290 nan 0.000 0.538 149 D N 0.507 120.939 120.400 0.054 0.000 2.500 149 D HA 0.270 4.917 4.640 0.010 0.000 0.219 149 D C 1.360 177.682 176.300 0.035 0.000 1.137 149 D CA -0.117 53.901 54.000 0.031 0.000 0.946 149 D CB 0.697 41.500 40.800 0.005 0.000 1.022 149 D HN -0.032 nan 8.370 nan 0.000 0.518 150 T N 2.124 116.713 114.554 0.057 0.000 2.486 150 T HA -0.187 4.169 4.350 0.010 0.000 0.257 150 T C 1.280 175.999 174.700 0.032 0.000 1.175 150 T CA 0.939 63.079 62.100 0.066 0.000 1.207 150 T CB -0.008 68.897 68.868 0.061 0.000 0.864 150 T HN 0.429 nan 8.240 nan 0.000 0.405 151 E N 0.846 121.058 120.200 0.020 0.000 2.526 151 E HA -0.105 4.251 4.350 0.010 0.000 0.205 151 E C 1.669 178.266 176.600 -0.006 0.000 1.104 151 E CA 0.629 57.032 56.400 0.006 0.000 0.899 151 E CB -0.084 29.619 29.700 0.005 0.000 0.838 151 E HN 0.504 nan 8.360 nan 0.000 0.564 152 E N -0.354 119.839 120.200 -0.012 0.000 2.391 152 E HA 0.172 4.528 4.350 0.010 0.000 0.206 152 E C 1.602 178.171 176.600 -0.051 0.000 0.851 152 E CA 0.855 57.239 56.400 -0.027 0.000 1.059 152 E CB -0.026 29.660 29.700 -0.024 0.000 1.065 152 E HN 0.059 nan 8.360 nan 0.000 0.512 153 A N 0.943 123.722 122.820 -0.068 0.000 1.975 153 A HA 0.023 4.349 4.320 0.010 0.000 0.215 153 A C 2.096 179.616 177.584 -0.106 0.000 1.170 153 A CA 1.332 53.285 52.037 -0.140 0.000 0.656 153 A CB -0.345 18.500 19.000 -0.258 0.000 0.821 153 A HN 0.159 nan 8.150 nan 0.000 0.449 154 K N 0.093 120.465 120.400 -0.047 0.000 2.057 154 K HA -0.133 4.193 4.320 0.010 0.000 0.206 154 K C 2.289 178.857 176.600 -0.052 0.000 1.050 154 K CA 1.645 57.907 56.287 -0.041 0.000 0.935 154 K CB -0.246 32.250 32.500 -0.006 0.000 0.715 154 K HN 0.335 nan 8.250 nan 0.000 0.439 155 K N 1.012 121.389 120.400 -0.040 0.000 2.209 155 K HA -0.160 4.167 4.320 0.010 0.000 0.204 155 K C 1.862 178.443 176.600 -0.032 0.000 1.048 155 K CA 1.659 57.926 56.287 -0.032 0.000 0.940 155 K CB -0.532 31.952 32.500 -0.026 0.000 0.729 155 K HN 0.453 nan 8.250 nan 0.000 0.451 156 Q N -0.554 119.221 119.800 -0.043 0.000 2.033 156 Q HA 0.144 4.491 4.340 0.010 0.000 0.196 156 Q C 2.287 178.291 176.000 0.007 0.000 0.970 156 Q CA 1.188 56.981 55.803 -0.017 0.000 0.828 156 Q CB -0.146 28.580 28.738 -0.020 0.000 0.895 156 Q HN 0.575 nan 8.270 nan 0.000 0.440 157 I N 1.761 122.251 120.570 -0.134 0.000 2.248 157 I HA -0.308 3.868 4.170 0.010 0.000 0.248 157 I C 1.594 177.697 176.117 -0.024 0.000 1.107 157 I CA 0.891 62.001 61.300 -0.318 0.000 1.373 157 I CB -0.360 37.282 38.000 -0.596 0.000 1.055 157 I HN 0.253 nan 8.210 nan 0.000 0.418 158 N N 0.416 119.100 118.700 -0.026 0.000 2.354 158 N HA -0.122 4.624 4.740 0.010 0.000 0.179 158 N C 1.249 176.761 175.510 0.005 0.000 1.021 158 N CA 0.992 54.038 53.050 -0.007 0.000 0.887 158 N CB -0.290 38.180 38.487 -0.029 0.000 0.974 158 N HN 0.323 nan 8.380 nan 0.000 0.437 159 D N -0.381 120.036 120.400 0.029 0.000 2.317 159 D HA -0.092 4.555 4.640 0.010 0.000 0.211 159 D C 1.591 177.933 176.300 0.069 0.000 0.966 159 D CA 0.262 54.276 54.000 0.023 0.000 0.876 159 D CB -0.028 40.781 40.800 0.016 0.000 0.927 159 D HN 0.335 nan 8.370 nan 0.000 0.519 160 Y N 0.950 121.276 120.300 0.043 0.000 2.206 160 Y HA -0.122 4.435 4.550 0.010 0.000 0.292 160 Y C 1.977 177.923 175.900 0.077 0.000 1.123 160 Y CA 1.030 59.209 58.100 0.132 0.000 1.142 160 Y CB -0.402 38.292 38.460 0.390 0.000 1.006 160 Y HN -0.201 nan 8.280 nan 0.000 0.518 161 V N 1.150 120.926 119.914 -0.230 0.000 2.270 161 V HA -0.276 3.850 4.120 0.010 0.000 0.245 161 V C 2.401 178.212 176.094 -0.472 0.000 1.043 161 V CA 2.272 64.236 62.300 -0.560 0.000 1.014 161 V CB -0.841 30.770 31.823 -0.354 0.000 0.645 161 V HN 0.496 nan 8.190 nan 0.000 0.447 162 E N 1.013 121.058 120.200 -0.258 0.000 2.070 162 E HA -0.285 4.072 4.350 0.010 0.000 0.197 162 E C 2.254 178.746 176.600 -0.181 0.000 1.004 162 E CA 2.148 58.428 56.400 -0.200 0.000 0.805 162 E CB -0.163 29.463 29.700 -0.123 0.000 0.744 162 E HN 0.604 nan 8.360 nan 0.000 0.451 163 K N 0.159 120.472 120.400 -0.147 0.000 2.504 163 K HA 0.019 4.345 4.320 0.010 0.000 0.195 163 K C 1.735 178.261 176.600 -0.123 0.000 1.036 163 K CA 1.169 57.395 56.287 -0.102 0.000 0.984 163 K CB -0.495 31.976 32.500 -0.049 0.000 0.788 163 K HN 0.343 nan 8.250 nan 0.000 0.488 164 G N -0.044 108.618 108.800 -0.229 0.000 2.850 164 G HA2 0.042 4.008 3.960 0.010 0.000 0.211 164 G HA3 0.042 4.008 3.960 0.010 0.000 0.211 164 G C 1.289 176.092 174.900 -0.163 0.000 1.124 164 G CA 1.050 46.028 45.100 -0.203 0.000 0.769 164 G HN 0.635 nan 8.290 nan 0.000 0.535 165 T N -3.326 111.076 114.554 -0.253 0.000 3.269 165 T HA 0.436 4.792 4.350 0.010 0.000 0.269 165 T C 1.091 175.674 174.700 -0.195 0.000 0.993 165 T CA 1.176 63.154 62.100 -0.203 0.000 0.909 165 T CB 0.202 68.882 68.868 -0.313 0.000 1.115 165 T HN 1.059 nan 8.240 nan 0.000 0.543 166 Q N 0.004 119.724 119.800 -0.135 0.000 2.436 166 Q HA -0.135 4.211 4.340 0.010 0.000 0.264 166 Q C 1.909 177.815 176.000 -0.157 0.000 1.093 166 Q CA 1.888 57.618 55.803 -0.121 0.000 0.994 166 Q CB -2.873 25.804 28.738 -0.102 0.000 1.434 166 Q HN 2.498 nan 8.270 nan 0.000 0.520 167 G N -1.677 107.019 108.800 -0.173 0.000 2.162 167 G HA2 -0.327 3.640 3.960 0.010 0.000 0.260 167 G HA3 -0.327 3.640 3.960 0.010 0.000 0.260 167 G C 1.030 175.808 174.900 -0.204 0.000 0.976 167 G CA 0.936 45.937 45.100 -0.165 0.000 0.655 167 G HN 0.891 nan 8.290 nan 0.000 0.533 168 K N -0.215 120.008 120.400 -0.296 0.000 2.148 168 K HA 0.149 4.475 4.320 0.010 0.000 0.204 168 K C 1.333 177.779 176.600 -0.257 0.000 1.050 168 K CA 0.890 56.946 56.287 -0.384 0.000 0.942 168 K CB 0.085 32.098 32.500 -0.812 0.000 0.724 168 K HN 0.613 nan 8.250 nan 0.000 0.446 169 I N 1.751 122.190 120.570 -0.220 0.000 2.389 169 I HA 0.159 4.335 4.170 0.010 0.000 0.288 169 I C -0.205 175.830 176.117 -0.136 0.000 0.999 169 I CA -1.111 60.100 61.300 -0.147 0.000 1.129 169 I CB 1.861 39.778 38.000 -0.138 0.000 1.288 169 I HN -0.286 nan 8.210 nan 0.000 0.444 170 V N 0.136 119.993 119.914 -0.095 0.000 3.074 170 V HA 0.701 4.827 4.120 0.010 0.000 0.314 170 V C 0.406 176.467 176.094 -0.055 0.000 1.117 170 V CA -0.165 62.088 62.300 -0.079 0.000 1.014 170 V CB 1.290 33.070 31.823 -0.071 0.000 1.057 170 V HN 0.942 nan 8.190 nan 0.000 0.438 171 D N 0.456 120.828 120.400 -0.047 0.000 2.720 171 D HA -0.207 4.439 4.640 0.010 0.000 0.229 171 D C 0.666 176.950 176.300 -0.027 0.000 1.198 171 D CA 1.428 55.407 54.000 -0.034 0.000 0.639 171 D CB -1.332 39.450 40.800 -0.030 0.000 1.003 171 D HN 1.408 nan 8.370 nan 0.000 0.411 172 L N -0.266 120.942 121.223 -0.025 0.000 1.948 172 L HA 0.118 4.464 4.340 0.010 0.000 0.212 172 L C 1.621 178.490 176.870 -0.002 0.000 1.074 172 L CA 1.876 56.711 54.840 -0.008 0.000 0.753 172 L CB -0.252 41.812 42.059 0.009 0.000 0.888 172 L HN 0.530 nan 8.230 nan 0.000 0.432 173 V N 2.162 122.073 119.914 -0.005 0.000 2.479 173 V HA 0.038 4.164 4.120 0.010 0.000 0.281 173 V C 1.460 177.549 176.094 -0.007 0.000 1.031 173 V CA -0.069 62.228 62.300 -0.004 0.000 1.038 173 V CB 0.602 32.415 31.823 -0.017 0.000 0.981 173 V HN 0.377 nan 8.190 nan 0.000 0.478 174 K N 3.810 124.208 120.400 -0.004 0.000 2.067 174 K HA 0.055 4.381 4.320 0.010 0.000 0.203 174 K C 0.705 177.305 176.600 -0.000 0.000 1.048 174 K CA 1.156 57.440 56.287 -0.005 0.000 0.954 174 K CB 0.428 32.924 32.500 -0.007 0.000 0.737 174 K HN 0.972 nan 8.250 nan 0.000 0.444 175 E N -0.665 119.538 120.200 0.005 0.000 2.412 175 E HA 0.408 4.765 4.350 0.010 0.000 0.279 175 E C -1.085 175.529 176.600 0.022 0.000 0.984 175 E CA -0.744 55.663 56.400 0.012 0.000 0.788 175 E CB 1.400 31.105 29.700 0.009 0.000 1.277 175 E HN -0.127 nan 8.360 nan 0.000 0.455 176 L N 1.246 122.490 121.223 0.036 0.000 2.362 176 L HA 0.525 4.872 4.340 0.010 0.000 0.271 176 L C 0.414 177.309 176.870 0.042 0.000 1.002 176 L CA -0.463 54.410 54.840 0.054 0.000 0.818 176 L CB 1.643 43.770 42.059 0.114 0.000 1.298 176 L HN 0.967 nan 8.230 nan 0.000 0.420 177 D N 1.026 121.439 120.400 0.022 0.000 2.314 177 D HA 0.443 5.089 4.640 0.010 0.000 0.252 177 D C 1.104 177.419 176.300 0.025 0.000 1.295 177 D CA 0.725 54.732 54.000 0.012 0.000 0.995 177 D CB 0.342 41.137 40.800 -0.008 0.000 1.125 177 D HN 0.708 nan 8.370 nan 0.000 0.537 178 R N -0.360 120.151 120.500 0.019 0.000 2.048 178 R HA 0.057 4.404 4.340 0.010 0.000 0.224 178 R C 1.671 177.986 176.300 0.026 0.000 1.163 178 R CA 1.801 57.919 56.100 0.031 0.000 0.956 178 R CB -1.075 29.239 30.300 0.024 0.000 0.849 178 R HN 0.821 nan 8.270 nan 0.000 0.435 179 D N 1.378 121.780 120.400 0.003 0.000 2.676 179 D HA 0.027 4.674 4.640 0.010 0.000 0.239 179 D C -0.790 175.467 176.300 -0.072 0.000 1.213 179 D CA 0.039 54.032 54.000 -0.011 0.000 0.835 179 D CB -0.708 40.090 40.800 -0.003 0.000 1.009 179 D HN 0.235 nan 8.370 nan 0.000 0.479 180 T N 0.419 114.888 114.554 -0.143 0.000 2.853 180 T HA 0.181 4.537 4.350 0.010 0.000 0.298 180 T C 1.514 175.830 174.700 -0.640 0.000 0.978 180 T CA -0.246 61.620 62.100 -0.390 0.000 1.152 180 T CB 1.776 70.337 68.868 -0.511 0.000 0.914 180 T HN 0.258 nan 8.240 nan 0.000 0.539 181 V N 0.485 120.130 119.914 -0.449 0.000 3.480 181 V HA 0.562 4.688 4.120 0.010 0.000 0.263 181 V C -0.202 175.867 176.094 -0.042 0.000 1.442 181 V CA -0.135 62.023 62.300 -0.237 0.000 1.053 181 V CB 0.113 31.911 31.823 -0.041 0.000 0.846 181 V HN 0.595 nan 8.190 nan 0.000 0.440 182 F N 1.905 121.701 119.950 -0.257 0.000 2.617 182 F HA 0.889 5.421 4.527 0.009 0.000 0.325 182 F C -0.416 175.365 175.800 -0.032 0.000 1.179 182 F CA -1.093 56.867 58.000 -0.065 0.000 0.965 182 F CB 1.458 40.434 39.000 -0.040 0.000 1.232 182 F HN 0.256 nan 8.300 nan 0.000 0.461 183 A N 6.507 129.287 122.820 -0.067 0.000 2.393 183 A HA 0.797 5.123 4.320 0.010 0.000 0.306 183 A C -2.195 175.318 177.584 -0.118 0.000 1.050 183 A CA -0.707 51.281 52.037 -0.082 0.000 0.724 183 A CB 1.699 20.768 19.000 0.115 0.000 1.248 183 A HN 0.886 nan 8.150 nan 0.000 0.424 184 L N 3.014 124.155 121.223 -0.136 0.000 2.356 184 L HA 0.744 5.091 4.340 0.010 0.000 0.277 184 L C -1.566 175.370 176.870 0.109 0.000 0.996 184 L CA -0.697 54.105 54.840 -0.062 0.000 0.822 184 L CB 1.763 43.676 42.059 -0.242 0.000 1.256 184 L HN 0.444 nan 8.230 nan 0.000 0.413 185 V N 5.506 125.555 119.914 0.226 0.000 2.357 185 V HA 0.377 4.503 4.120 0.010 0.000 0.284 185 V C -0.341 175.954 176.094 0.334 0.000 1.018 185 V CA -0.530 61.949 62.300 0.297 0.000 0.841 185 V CB 1.532 33.580 31.823 0.374 0.000 0.991 185 V HN 0.797 nan 8.190 nan 0.000 0.437 186 N N 4.600 123.486 118.700 0.310 0.000 2.407 186 N HA 0.555 5.302 4.740 0.010 0.000 0.277 186 N C -1.592 174.105 175.510 0.312 0.000 0.995 186 N CA -0.345 52.864 53.050 0.266 0.000 0.903 186 N CB 1.985 40.672 38.487 0.333 0.000 1.218 186 N HN 0.684 nan 8.380 nan 0.000 0.487 187 Y N 2.475 122.918 120.300 0.238 0.000 2.609 187 Y HA 0.772 5.329 4.550 0.011 0.000 0.342 187 Y C -1.346 174.667 175.900 0.187 0.000 1.058 187 Y CA -1.180 57.014 58.100 0.157 0.000 1.055 187 Y CB 1.307 39.843 38.460 0.128 0.000 1.292 187 Y HN 0.362 nan 8.280 nan 0.000 0.476 188 I N 2.727 123.548 120.570 0.417 0.000 2.715 188 I HA 0.464 4.641 4.170 0.010 0.000 0.288 188 I C -2.410 174.019 176.117 0.519 0.000 1.371 188 I CA -0.679 60.852 61.300 0.386 0.000 1.056 188 I CB 1.549 39.683 38.000 0.222 0.000 1.339 188 I HN 0.742 nan 8.210 nan 0.000 0.425 189 F N 8.915 129.083 119.950 0.364 0.000 2.532 189 F HA 0.802 5.335 4.527 0.010 0.000 0.321 189 F C -1.998 174.042 175.800 0.399 0.000 1.089 189 F CA -0.924 57.266 58.000 0.316 0.000 0.926 189 F CB 1.741 40.857 39.000 0.193 0.000 1.168 189 F HN 0.340 nan 8.300 nan 0.000 0.459 190 F N 5.985 125.305 119.950 -1.051 0.000 2.622 190 F HA 0.461 4.994 4.527 0.011 0.000 0.318 190 F C -1.824 173.400 175.800 -0.960 0.000 1.135 190 F CA -0.830 56.669 58.000 -0.836 0.000 1.015 190 F CB 1.511 40.351 39.000 -0.266 0.000 1.275 190 F HN 0.533 nan 8.300 nan 0.000 0.457 191 K N 4.494 123.994 120.400 -1.500 0.000 2.668 191 K HA 0.589 4.915 4.320 0.010 0.000 0.246 191 K C -0.444 175.364 176.600 -1.320 0.000 0.976 191 K CA -0.536 55.048 56.287 -1.172 0.000 0.902 191 K CB 1.288 33.455 32.500 -0.555 0.000 1.172 191 K HN 0.911 nan 8.250 nan 0.000 0.452 192 G N 2.613 110.410 108.800 -1.673 0.000 2.504 192 G HA2 0.301 4.268 3.960 0.010 0.000 0.288 192 G HA3 0.301 4.268 3.960 0.010 0.000 0.288 192 G C -0.904 173.658 174.900 -0.564 0.000 1.182 192 G CA -0.603 43.757 45.100 -1.234 0.000 0.894 192 G HN 0.504 nan 8.290 nan 0.000 0.521 193 K N 0.407 120.672 120.400 -0.225 0.000 2.339 193 K HA 0.172 4.498 4.320 0.010 0.000 0.264 193 K C -1.031 175.619 176.600 0.084 0.000 0.986 193 K CA -0.396 55.833 56.287 -0.096 0.000 0.866 193 K CB 1.900 34.394 32.500 -0.009 0.000 1.103 193 K HN 0.550 nan 8.250 nan 0.000 0.441 194 W N 2.025 123.457 121.300 0.219 0.000 2.193 194 W HA -0.015 4.651 4.660 0.010 0.000 0.338 194 W C 1.575 178.163 176.519 0.115 0.000 1.310 194 W CA -0.123 57.297 57.345 0.125 0.000 1.243 194 W CB 0.403 29.912 29.460 0.081 0.000 1.165 194 W HN 0.726 nan 8.180 nan 0.000 0.566 195 E N 1.364 121.792 120.200 0.380 0.000 2.106 195 E HA -0.117 4.239 4.350 0.010 0.000 0.192 195 E C 0.365 177.141 176.600 0.292 0.000 0.984 195 E CA 0.934 57.513 56.400 0.298 0.000 0.806 195 E CB 0.199 30.027 29.700 0.214 0.000 0.750 195 E HN 0.313 nan 8.360 nan 0.000 0.458 196 R N 1.550 122.153 120.500 0.172 0.000 2.415 196 R HA 0.293 4.640 4.340 0.010 0.000 0.292 196 R C -2.469 173.801 176.300 -0.049 0.000 1.295 196 R CA -1.665 54.458 56.100 0.038 0.000 1.137 196 R CB 1.427 31.630 30.300 -0.163 0.000 1.135 196 R HN 0.132 nan 8.270 nan 0.000 0.560 197 P HA 0.122 nan 4.420 nan 0.000 0.273 197 P C -0.605 176.645 177.300 -0.083 0.000 1.250 197 P CA -0.119 63.062 63.100 0.136 0.000 0.793 197 P CB 0.702 32.539 31.700 0.229 0.000 1.011 198 F N -1.003 118.986 119.950 0.065 0.000 2.457 198 F HA 0.309 4.843 4.527 0.010 0.000 0.330 198 F C 1.329 177.145 175.800 0.026 0.000 1.069 198 F CA -0.526 57.477 58.000 0.003 0.000 1.009 198 F CB 0.830 39.808 39.000 -0.037 0.000 1.276 198 F HN 0.142 nan 8.300 nan 0.000 0.492 199 E N 0.910 121.235 120.200 0.208 0.000 2.113 199 E HA 0.189 4.546 4.350 0.010 0.000 0.273 199 E C 0.653 177.308 176.600 0.092 0.000 0.924 199 E CA -0.186 56.283 56.400 0.114 0.000 0.764 199 E CB 1.922 31.662 29.700 0.065 0.000 1.104 199 E HN 0.428 nan 8.360 nan 0.000 0.406 200 V N 4.407 124.366 119.914 0.076 0.000 2.363 200 V HA -0.369 3.757 4.120 0.010 0.000 0.254 200 V C 2.337 178.447 176.094 0.026 0.000 1.074 200 V CA 2.561 64.888 62.300 0.045 0.000 1.069 200 V CB -0.789 31.056 31.823 0.037 0.000 0.659 200 V HN 0.699 nan 8.190 nan 0.000 0.455 201 K N 0.007 120.423 120.400 0.027 0.000 2.360 201 K HA -0.186 4.140 4.320 0.010 0.000 0.201 201 K C 1.058 177.663 176.600 0.010 0.000 1.046 201 K CA 1.890 58.186 56.287 0.016 0.000 0.945 201 K CB -0.257 32.252 32.500 0.015 0.000 0.750 201 K HN 0.454 nan 8.250 nan 0.000 0.464 202 D N 0.962 121.370 120.400 0.013 0.000 2.369 202 D HA 0.014 4.660 4.640 0.010 0.000 0.211 202 D C -0.208 176.078 176.300 -0.023 0.000 1.077 202 D CA 0.288 54.286 54.000 -0.002 0.000 0.842 202 D CB 0.512 41.315 40.800 0.005 0.000 0.947 202 D HN 0.105 nan 8.370 nan 0.000 0.509 203 T N 2.417 116.959 114.554 -0.021 0.000 2.814 203 T HA 0.252 4.609 4.350 0.010 0.000 0.297 203 T C 0.360 175.044 174.700 -0.026 0.000 0.956 203 T CA -0.064 62.010 62.100 -0.043 0.000 1.123 203 T CB 0.855 69.695 68.868 -0.046 0.000 0.902 203 T HN 0.202 nan 8.240 nan 0.000 0.528 204 E N 1.943 122.129 120.200 -0.023 0.000 2.413 204 E HA 0.362 4.719 4.350 0.010 0.000 0.277 204 E C -1.239 175.365 176.600 0.007 0.000 0.958 204 E CA -1.202 55.196 56.400 -0.004 0.000 0.779 204 E CB 1.389 31.091 29.700 0.003 0.000 1.278 204 E HN 0.332 nan 8.360 nan 0.000 0.456 205 E N 1.341 121.548 120.200 0.010 0.000 2.384 205 E HA 0.126 4.482 4.350 0.010 0.000 0.266 205 E C -0.512 176.106 176.600 0.030 0.000 1.012 205 E CA 0.527 56.938 56.400 0.018 0.000 0.901 205 E CB 0.928 30.635 29.700 0.012 0.000 0.967 205 E HN 0.395 nan 8.360 nan 0.000 0.435 206 E N 1.314 121.539 120.200 0.042 0.000 2.429 206 E HA 0.200 4.556 4.350 0.010 0.000 0.276 206 E C -1.224 175.400 176.600 0.041 0.000 0.953 206 E CA -0.846 55.581 56.400 0.045 0.000 0.787 206 E CB 1.598 31.340 29.700 0.071 0.000 1.307 206 E HN 0.309 nan 8.360 nan 0.000 0.458 207 D N 0.934 121.333 120.400 -0.001 0.000 2.345 207 D HA 0.197 4.844 4.640 0.010 0.000 0.247 207 D C -1.014 175.258 176.300 -0.047 0.000 1.108 207 D CA 0.414 54.380 54.000 -0.058 0.000 0.894 207 D CB 0.507 41.206 40.800 -0.168 0.000 1.203 207 D HN 0.159 nan 8.370 nan 0.000 0.430 208 F N 2.105 121.945 119.950 -0.183 0.000 2.507 208 F HA 0.185 4.719 4.527 0.010 0.000 0.325 208 F C -0.176 175.504 175.800 -0.201 0.000 1.116 208 F CA -0.745 57.195 58.000 -0.100 0.000 0.930 208 F CB 1.158 40.165 39.000 0.012 0.000 1.146 208 F HN 0.237 nan 8.300 nan 0.000 0.447 209 H N 6.936 125.929 119.070 -0.129 0.000 2.969 209 H HA 0.194 4.756 4.556 0.010 0.000 0.269 209 H C 1.267 176.685 175.328 0.149 0.000 1.223 209 H CA 0.191 56.244 56.048 0.008 0.000 1.400 209 H CB 1.259 30.969 29.762 -0.086 0.000 1.500 209 H HN 0.695 nan 8.280 nan 0.000 0.486 210 V N 0.734 120.847 119.914 0.331 0.000 2.809 210 V HA -0.074 4.052 4.120 0.010 0.000 0.256 210 V C 0.448 176.667 176.094 0.209 0.000 1.080 210 V CA 1.303 63.790 62.300 0.313 0.000 1.102 210 V CB -0.449 31.498 31.823 0.208 0.000 0.705 210 V HN 0.684 nan 8.190 nan 0.000 0.475 211 D N -3.009 117.499 120.400 0.179 0.000 2.692 211 D HA 0.130 4.777 4.640 0.010 0.000 0.303 211 D C 0.804 177.177 176.300 0.123 0.000 1.278 211 D CA -0.309 53.769 54.000 0.130 0.000 0.852 211 D CB 0.863 41.722 40.800 0.099 0.000 1.375 211 D HN -0.129 nan 8.370 nan 0.000 0.453 212 Q N -1.119 118.727 119.800 0.076 0.000 2.248 212 Q HA -0.142 4.204 4.340 0.010 0.000 0.208 212 Q C 1.213 177.251 176.000 0.063 0.000 0.984 212 Q CA 2.336 58.166 55.803 0.046 0.000 0.875 212 Q CB 0.008 28.762 28.738 0.028 0.000 0.910 212 Q HN 0.479 nan 8.270 nan 0.000 0.433 213 V N -4.693 115.271 119.914 0.084 0.000 3.276 213 V HA 0.368 4.494 4.120 0.010 0.000 0.319 213 V C -0.130 176.021 176.094 0.094 0.000 1.476 213 V CA -0.334 62.016 62.300 0.083 0.000 1.097 213 V CB 1.084 32.938 31.823 0.052 0.000 0.988 213 V HN -0.046 nan 8.190 nan 0.000 0.473 214 T N 2.268 116.890 114.554 0.115 0.000 2.876 214 T HA 0.757 5.113 4.350 0.010 0.000 0.289 214 T C -0.144 174.604 174.700 0.080 0.000 1.014 214 T CA 0.140 62.293 62.100 0.088 0.000 0.986 214 T CB 2.059 70.973 68.868 0.077 0.000 1.021 214 T HN 0.681 nan 8.240 nan 0.000 0.458 215 T N -1.163 113.405 114.554 0.024 0.000 2.900 215 T HA 0.825 5.181 4.350 0.010 0.000 0.303 215 T C -0.483 174.219 174.700 0.004 0.000 1.142 215 T CA -0.867 61.210 62.100 -0.039 0.000 1.007 215 T CB 1.333 70.091 68.868 -0.183 0.000 1.156 215 T HN 0.734 nan 8.240 nan 0.000 0.490 216 V N -1.303 118.630 119.914 0.033 0.000 3.102 216 V HA 0.825 4.951 4.120 0.010 0.000 0.312 216 V C -0.986 175.130 176.094 0.036 0.000 1.135 216 V CA -1.330 60.988 62.300 0.030 0.000 1.022 216 V CB 1.942 33.780 31.823 0.025 0.000 1.056 216 V HN 0.918 nan 8.190 nan 0.000 0.436 217 K N 1.675 122.086 120.400 0.018 0.000 2.130 217 K HA 0.812 5.138 4.320 0.010 0.000 0.268 217 K C -0.610 176.001 176.600 0.018 0.000 0.983 217 K CA -0.329 55.971 56.287 0.022 0.000 0.893 217 K CB 1.809 34.315 32.500 0.009 0.000 1.066 217 K HN 1.316 nan 8.250 nan 0.000 0.450 218 V N -1.022 118.913 119.914 0.035 0.000 2.969 218 V HA 0.474 4.600 4.120 0.010 0.000 0.304 218 V C -2.815 173.292 176.094 0.023 0.000 1.192 218 V CA -2.329 59.980 62.300 0.016 0.000 0.962 218 V CB 2.126 33.956 31.823 0.011 0.000 1.045 218 V HN 0.534 nan 8.190 nan 0.000 0.428 219 P HA 0.302 nan 4.420 nan 0.000 0.267 219 P C -0.876 176.412 177.300 -0.019 0.000 1.209 219 P CA 0.133 63.226 63.100 -0.011 0.000 0.763 219 P CB 1.020 32.706 31.700 -0.023 0.000 0.816 220 M N 4.897 124.485 119.600 -0.020 0.000 2.167 220 M HA 0.360 4.847 4.480 0.010 0.000 0.333 220 M C -0.392 175.829 176.300 -0.132 0.000 1.030 220 M CA -0.635 54.640 55.300 -0.043 0.000 0.963 220 M CB 1.018 33.646 32.600 0.047 0.000 1.589 220 M HN 0.226 nan 8.290 nan 0.000 0.431 221 M N 4.937 124.375 119.600 -0.270 0.000 2.274 221 M HA 0.456 4.943 4.480 0.010 0.000 0.344 221 M C -0.451 175.621 176.300 -0.379 0.000 1.161 221 M CA -0.216 54.844 55.300 -0.399 0.000 1.126 221 M CB 0.951 33.057 32.600 -0.823 0.000 1.522 221 M HN 0.585 nan 8.290 nan 0.000 0.461 222 K N 1.650 121.937 120.400 -0.189 0.000 2.527 222 K HA 0.812 5.138 4.320 0.010 0.000 0.260 222 K C -1.498 175.148 176.600 0.077 0.000 0.937 222 K CA -1.116 55.066 56.287 -0.174 0.000 0.826 222 K CB 2.873 35.035 32.500 -0.564 0.000 1.359 222 K HN 0.791 nan 8.250 nan 0.000 0.434 223 R N 2.075 122.621 120.500 0.077 0.000 2.579 223 R HA 0.270 4.616 4.340 0.010 0.000 0.260 223 R C -1.966 174.399 176.300 0.108 0.000 1.103 223 R CA -0.883 55.263 56.100 0.077 0.000 0.942 223 R CB 1.454 31.767 30.300 0.021 0.000 1.251 223 R HN 0.688 nan 8.270 nan 0.000 0.450 224 L N 3.665 124.922 121.223 0.057 0.000 2.276 224 L HA 0.846 5.192 4.340 0.010 0.000 0.286 224 L C -0.301 176.586 176.870 0.028 0.000 1.061 224 L CA 0.739 55.627 54.840 0.080 0.000 0.807 224 L CB 1.189 43.264 42.059 0.026 0.000 1.177 224 L HN 0.818 nan 8.230 nan 0.000 0.429 225 G N 4.510 113.333 108.800 0.038 0.000 2.489 225 G HA2 0.364 4.330 3.960 0.010 0.000 0.305 225 G HA3 0.364 4.330 3.960 0.010 0.000 0.305 225 G C -1.531 173.113 174.900 -0.427 0.000 1.311 225 G CA -0.954 43.957 45.100 -0.316 0.000 0.813 225 G HN 0.358 nan 8.290 nan 0.000 0.480 226 M N 0.954 120.189 119.600 -0.609 0.000 2.063 226 M HA 0.539 5.026 4.480 0.010 0.000 0.348 226 M C -1.400 174.526 176.300 -0.625 0.000 1.180 226 M CA -0.296 54.753 55.300 -0.418 0.000 1.059 226 M CB -0.051 32.380 32.600 -0.280 0.000 1.544 226 M HN 0.306 nan 8.290 nan 0.000 0.447 227 F N 0.974 120.867 119.950 -0.094 0.000 2.579 227 F HA 0.360 4.894 4.527 0.010 0.000 0.324 227 F C 0.933 176.703 175.800 -0.049 0.000 1.058 227 F CA -0.883 57.057 58.000 -0.100 0.000 0.944 227 F CB 1.330 40.263 39.000 -0.112 0.000 1.245 227 F HN 0.514 nan 8.300 nan 0.000 0.477 228 N N 2.834 121.628 118.700 0.156 0.000 2.807 228 N HA 0.362 5.108 4.740 0.010 0.000 0.259 228 N C -1.255 174.330 175.510 0.125 0.000 1.149 228 N CA 0.048 53.160 53.050 0.103 0.000 1.042 228 N CB 0.076 38.602 38.487 0.065 0.000 1.367 228 N HN 0.568 nan 8.380 nan 0.000 0.516 229 I N 1.975 122.641 120.570 0.161 0.000 2.769 229 I HA 0.311 4.488 4.170 0.010 0.000 0.298 229 I C -1.656 174.606 176.117 0.242 0.000 1.128 229 I CA -0.526 60.885 61.300 0.186 0.000 1.031 229 I CB 1.884 39.995 38.000 0.184 0.000 1.235 229 I HN 0.519 nan 8.210 nan 0.000 0.423 230 Q N 5.651 125.612 119.800 0.269 0.000 2.578 230 Q HA 0.358 4.705 4.340 0.010 0.000 0.284 230 Q C -1.792 174.251 176.000 0.073 0.000 0.960 230 Q CA -0.970 54.963 55.803 0.218 0.000 0.809 230 Q CB 1.695 30.526 28.738 0.155 0.000 1.462 230 Q HN 0.644 nan 8.270 nan 0.000 0.392 231 H N 1.154 120.031 119.070 -0.322 0.000 2.517 231 H HA 0.391 4.953 4.556 0.011 0.000 0.317 231 H C -1.289 173.878 175.328 -0.269 0.000 1.080 231 H CA 0.042 55.688 56.048 -0.670 0.000 1.301 231 H CB 1.921 30.905 29.762 -1.296 0.000 1.425 231 H HN 0.659 nan 8.280 nan 0.000 0.471 232 S N 4.321 119.752 115.700 -0.449 0.000 2.442 232 S HA 0.194 4.670 4.470 0.010 0.000 0.297 232 S C 0.960 175.491 174.600 -0.115 0.000 1.131 232 S CA -0.729 57.405 58.200 -0.111 0.000 1.092 232 S CB 0.850 64.109 63.200 0.099 0.000 0.998 232 S HN 0.790 nan 8.310 nan 0.000 0.478 233 K N 3.409 123.824 120.400 0.025 0.000 2.062 233 K HA -0.051 4.275 4.320 0.010 0.000 0.205 233 K C 1.984 178.621 176.600 0.062 0.000 1.051 233 K CA 1.007 57.327 56.287 0.056 0.000 0.941 233 K CB -0.086 32.443 32.500 0.048 0.000 0.719 233 K HN 0.645 nan 8.250 nan 0.000 0.440 234 K N 1.133 121.572 120.400 0.065 0.000 2.097 234 K HA -0.100 4.227 4.320 0.010 0.000 0.206 234 K C 1.713 178.407 176.600 0.156 0.000 1.049 234 K CA 1.101 57.443 56.287 0.092 0.000 0.933 234 K CB 0.105 32.636 32.500 0.051 0.000 0.717 234 K HN 0.061 nan 8.250 nan 0.000 0.442 235 L N 0.239 121.520 121.223 0.096 0.000 2.529 235 L HA 0.107 4.454 4.340 0.010 0.000 0.223 235 L C 0.176 177.109 176.870 0.106 0.000 1.113 235 L CA -0.088 54.779 54.840 0.045 0.000 0.861 235 L CB 0.273 42.348 42.059 0.026 0.000 1.012 235 L HN 0.045 nan 8.230 nan 0.000 0.461 236 S N 0.540 116.274 115.700 0.057 0.000 3.628 236 S HA -0.149 4.327 4.470 0.010 0.000 0.373 236 S C -0.047 174.503 174.600 -0.084 0.000 0.968 236 S CA 0.579 58.797 58.200 0.029 0.000 1.215 236 S CB -1.345 61.934 63.200 0.132 0.000 0.912 236 S HN 0.532 nan 8.310 nan 0.000 0.495 237 S N -1.127 114.345 115.700 -0.380 0.000 2.570 237 S HA 0.595 5.071 4.470 0.010 0.000 0.270 237 S C -0.854 173.417 174.600 -0.548 0.000 1.149 237 S CA -1.091 56.942 58.200 -0.279 0.000 0.837 237 S CB 0.817 64.055 63.200 0.062 0.000 1.124 237 S HN 0.427 nan 8.310 nan 0.000 0.465 238 W N 1.441 122.624 121.300 -0.194 0.000 2.272 238 W HA 0.561 5.227 4.660 0.010 0.000 0.318 238 W C -0.554 175.911 176.519 -0.090 0.000 1.255 238 W CA -0.265 57.011 57.345 -0.115 0.000 1.200 238 W CB 0.795 30.196 29.460 -0.098 0.000 1.170 238 W HN 0.318 nan 8.180 nan 0.000 0.549 239 V N 5.852 125.808 119.914 0.071 0.000 2.407 239 V HA 0.374 4.501 4.120 0.010 0.000 0.291 239 V C -0.791 175.258 176.094 -0.075 0.000 1.018 239 V CA -1.014 61.159 62.300 -0.212 0.000 0.842 239 V CB 1.073 32.513 31.823 -0.639 0.000 0.996 239 V HN 0.331 nan 8.190 nan 0.000 0.426 240 L N 6.618 127.819 121.223 -0.038 0.000 2.341 240 L HA 0.798 5.144 4.340 0.010 0.000 0.278 240 L C -1.276 175.585 176.870 -0.014 0.000 1.005 240 L CA -0.177 54.673 54.840 0.017 0.000 0.818 240 L CB 1.630 43.697 42.059 0.014 0.000 1.259 240 L HN 0.517 nan 8.230 nan 0.000 0.418 241 L N 6.010 127.234 121.223 0.002 0.000 2.349 241 L HA 0.641 4.987 4.340 0.010 0.000 0.278 241 L C -0.515 176.379 176.870 0.040 0.000 0.996 241 L CA 0.019 54.867 54.840 0.013 0.000 0.825 241 L CB 1.828 43.896 42.059 0.014 0.000 1.243 241 L HN 0.636 nan 8.230 nan 0.000 0.412 242 M N 2.724 122.356 119.600 0.052 0.000 2.395 242 M HA 0.479 4.965 4.480 0.010 0.000 0.307 242 M C -0.713 175.638 176.300 0.085 0.000 1.091 242 M CA -0.815 54.496 55.300 0.019 0.000 0.919 242 M CB 2.633 35.130 32.600 -0.171 0.000 1.662 242 M HN 0.416 nan 8.290 nan 0.000 0.440 243 K N 1.411 121.868 120.400 0.097 0.000 2.144 243 K HA 0.495 4.821 4.320 0.010 0.000 0.270 243 K C -1.539 175.202 176.600 0.236 0.000 1.005 243 K CA -0.339 56.040 56.287 0.152 0.000 0.932 243 K CB 1.136 33.707 32.500 0.118 0.000 1.021 243 K HN 0.396 nan 8.250 nan 0.000 0.462 244 Y N 1.091 121.556 120.300 0.274 0.000 2.457 244 Y HA 0.227 4.784 4.550 0.010 0.000 0.333 244 Y C -0.012 175.978 175.900 0.150 0.000 1.119 244 Y CA -1.071 57.144 58.100 0.193 0.000 1.143 244 Y CB 0.883 39.430 38.460 0.144 0.000 1.230 244 Y HN 0.282 nan 8.280 nan 0.000 0.469 245 L N 1.986 123.394 121.223 0.309 0.000 2.453 245 L HA 0.341 4.688 4.340 0.010 0.000 0.272 245 L C 1.038 178.013 176.870 0.175 0.000 1.182 245 L CA 0.908 55.870 54.840 0.203 0.000 0.858 245 L CB 0.093 42.243 42.059 0.151 0.000 1.120 245 L HN 0.899 nan 8.230 nan 0.000 0.474 246 G N 2.568 111.452 108.800 0.140 0.000 2.168 246 G HA2 -0.227 3.739 3.960 0.010 0.000 0.197 246 G HA3 -0.227 3.739 3.960 0.010 0.000 0.197 246 G C 0.459 175.422 174.900 0.105 0.000 0.997 246 G CA -0.064 45.102 45.100 0.109 0.000 0.658 246 G HN 0.680 nan 8.290 nan 0.000 0.513 247 N N -1.459 117.318 118.700 0.129 0.000 2.780 247 N HA -0.100 4.646 4.740 0.010 0.000 0.248 247 N C 0.247 175.833 175.510 0.126 0.000 1.102 247 N CA 1.549 54.669 53.050 0.116 0.000 0.697 247 N CB -1.485 37.049 38.487 0.078 0.000 1.028 247 N HN 1.963 nan 8.380 nan 0.000 0.554 248 A N -0.382 122.555 122.820 0.196 0.000 2.374 248 A HA 0.820 5.147 4.320 0.010 0.000 0.317 248 A C 0.116 177.899 177.584 0.333 0.000 1.094 248 A CA -0.240 51.930 52.037 0.221 0.000 0.765 248 A CB 1.545 20.651 19.000 0.177 0.000 1.268 248 A HN 0.051 nan 8.150 nan 0.000 0.438 249 T N 1.250 115.967 114.554 0.271 0.000 2.861 249 T HA 0.659 5.015 4.350 0.010 0.000 0.287 249 T C -0.203 174.630 174.700 0.222 0.000 1.003 249 T CA 0.003 62.240 62.100 0.228 0.000 0.977 249 T CB 1.611 70.562 68.868 0.138 0.000 0.996 249 T HN 1.187 nan 8.240 nan 0.000 0.448 250 A N 3.466 126.383 122.820 0.161 0.000 2.292 250 A HA 0.807 5.133 4.320 0.010 0.000 0.319 250 A C -0.403 177.080 177.584 -0.170 0.000 1.206 250 A CA -0.680 51.368 52.037 0.018 0.000 0.835 250 A CB 0.038 19.065 19.000 0.045 0.000 1.164 250 A HN 0.852 nan 8.150 nan 0.000 0.505 251 I N 2.160 122.566 120.570 -0.274 0.000 2.389 251 I HA 0.415 4.591 4.170 0.010 0.000 0.288 251 I C -1.283 174.566 176.117 -0.447 0.000 0.999 251 I CA -0.185 60.930 61.300 -0.309 0.000 1.129 251 I CB 1.372 39.244 38.000 -0.214 0.000 1.288 251 I HN 0.512 nan 8.210 nan 0.000 0.444 252 F N 5.518 125.327 119.950 -0.236 0.000 2.458 252 F HA 0.548 5.082 4.527 0.011 0.000 0.336 252 F C -0.449 175.276 175.800 -0.126 0.000 1.114 252 F CA -0.563 57.418 58.000 -0.033 0.000 0.987 252 F CB 1.361 40.217 39.000 -0.241 0.000 1.130 252 F HN 0.180 nan 8.300 nan 0.000 0.458 253 F N 4.046 124.324 119.950 0.547 0.000 2.402 253 F HA 0.461 4.994 4.527 0.011 0.000 0.355 253 F C -0.511 175.528 175.800 0.398 0.000 1.123 253 F CA -0.842 57.368 58.000 0.350 0.000 1.021 253 F CB 1.550 40.669 39.000 0.198 0.000 1.160 253 F HN 0.186 nan 8.300 nan 0.000 0.451 254 L N 7.808 129.233 121.223 0.338 0.000 2.297 254 L HA 0.550 4.896 4.340 0.010 0.000 0.277 254 L C -2.412 174.557 176.870 0.165 0.000 1.040 254 L CA -2.446 52.446 54.840 0.086 0.000 0.867 254 L CB 0.437 42.155 42.059 -0.568 0.000 1.244 254 L HN 0.187 nan 8.230 nan 0.000 0.433 255 P HA 0.095 nan 4.420 nan 0.000 0.271 255 P C -0.780 176.601 177.300 0.136 0.000 1.216 255 P CA -0.203 62.989 63.100 0.154 0.000 0.776 255 P CB 0.905 32.700 31.700 0.160 0.000 0.881 256 D N 0.363 120.844 120.400 0.135 0.000 2.354 256 D HA 0.094 4.740 4.640 0.010 0.000 0.238 256 D C 0.900 177.249 176.300 0.082 0.000 1.250 256 D CA 0.409 54.489 54.000 0.132 0.000 0.911 256 D CB -0.020 40.863 40.800 0.139 0.000 1.163 256 D HN 0.504 nan 8.370 nan 0.000 0.456 257 E N -0.127 120.103 120.200 0.050 0.000 2.752 257 E HA 0.315 4.672 4.350 0.010 0.000 0.241 257 E C 1.289 177.906 176.600 0.029 0.000 1.016 257 E CA 0.398 56.811 56.400 0.022 0.000 0.952 257 E CB -1.060 28.639 29.700 -0.002 0.000 0.921 257 E HN 0.743 nan 8.360 nan 0.000 0.515 258 G N 2.285 111.108 108.800 0.038 0.000 2.162 258 G HA2 -0.253 3.713 3.960 0.010 0.000 0.260 258 G HA3 -0.253 3.713 3.960 0.010 0.000 0.260 258 G C 0.964 175.899 174.900 0.059 0.000 0.976 258 G CA 0.518 45.643 45.100 0.041 0.000 0.655 258 G HN 0.569 nan 8.290 nan 0.000 0.533 259 K N -0.218 120.232 120.400 0.082 0.000 2.437 259 K HA 0.376 4.702 4.320 0.010 0.000 0.205 259 K C 2.011 178.705 176.600 0.156 0.000 1.026 259 K CA 0.011 56.374 56.287 0.127 0.000 1.153 259 K CB 0.311 32.895 32.500 0.140 0.000 0.863 259 K HN 0.429 nan 8.250 nan 0.000 0.502 260 L N 1.290 122.591 121.223 0.130 0.000 1.989 260 L HA -0.220 4.126 4.340 0.010 0.000 0.211 260 L C 1.819 178.765 176.870 0.127 0.000 1.071 260 L CA 2.045 56.967 54.840 0.136 0.000 0.749 260 L CB -0.206 41.937 42.059 0.140 0.000 0.890 260 L HN 0.041 nan 8.230 nan 0.000 0.431 261 Q N -1.120 118.756 119.800 0.126 0.000 2.050 261 Q HA -0.233 4.113 4.340 0.010 0.000 0.202 261 Q C 2.244 178.309 176.000 0.108 0.000 0.980 261 Q CA 1.933 57.809 55.803 0.121 0.000 0.840 261 Q CB -0.684 28.116 28.738 0.103 0.000 0.898 261 Q HN 0.772 nan 8.270 nan 0.000 0.424 262 H N 0.061 119.149 119.070 0.030 0.000 2.319 262 H HA -0.176 4.387 4.556 0.010 0.000 0.297 262 H C 1.732 177.051 175.328 -0.015 0.000 1.097 262 H CA 1.857 57.909 56.048 0.007 0.000 1.285 262 H CB -0.432 29.333 29.762 0.004 0.000 1.368 262 H HN 0.257 nan 8.280 nan 0.000 0.495 263 L N 0.893 122.024 121.223 -0.152 0.000 2.017 263 L HA -0.129 4.217 4.340 0.010 0.000 0.208 263 L C 2.051 178.774 176.870 -0.246 0.000 1.073 263 L CA 2.133 56.820 54.840 -0.254 0.000 0.745 263 L CB -0.649 41.351 42.059 -0.098 0.000 0.894 263 L HN 0.434 nan 8.230 nan 0.000 0.432 264 E N -0.540 119.608 120.200 -0.086 0.000 2.265 264 E HA -0.181 4.175 4.350 0.010 0.000 0.196 264 E C 1.388 177.949 176.600 -0.064 0.000 0.996 264 E CA 1.052 57.440 56.400 -0.020 0.000 0.832 264 E CB -0.172 29.649 29.700 0.202 0.000 0.756 264 E HN 0.608 nan 8.360 nan 0.000 0.491 265 N N 0.269 118.912 118.700 -0.094 0.000 2.388 265 N HA -0.038 4.708 4.740 0.010 0.000 0.176 265 N C 1.274 176.670 175.510 -0.191 0.000 1.062 265 N CA 0.481 53.477 53.050 -0.090 0.000 0.895 265 N CB 0.338 38.817 38.487 -0.014 0.000 1.018 265 N HN 0.123 nan 8.380 nan 0.000 0.456 266 E N 0.717 120.738 120.200 -0.298 0.000 2.299 266 E HA 0.099 4.455 4.350 0.010 0.000 0.193 266 E C 0.529 176.928 176.600 -0.334 0.000 0.998 266 E CA -0.094 56.122 56.400 -0.307 0.000 0.851 266 E CB 0.334 29.792 29.700 -0.404 0.000 0.795 266 E HN 0.328 nan 8.360 nan 0.000 0.492 267 L N 2.465 123.422 121.223 -0.444 0.000 2.540 267 L HA 0.004 4.350 4.340 0.010 0.000 0.276 267 L C 0.807 177.208 176.870 -0.781 0.000 1.212 267 L CA 0.444 54.927 54.840 -0.595 0.000 0.893 267 L CB 0.052 41.669 42.059 -0.738 0.000 1.138 267 L HN 0.071 nan 8.230 nan 0.000 0.491 268 T N -2.286 111.944 114.554 -0.539 0.000 2.865 268 T HA 0.199 4.555 4.350 0.010 0.000 0.294 268 T C 0.572 175.274 174.700 0.004 0.000 1.119 268 T CA -0.725 61.156 62.100 -0.365 0.000 1.007 268 T CB 1.440 70.219 68.868 -0.148 0.000 1.225 268 T HN 0.562 nan 8.240 nan 0.000 0.515 269 H N 0.067 119.240 119.070 0.172 0.000 2.421 269 H HA -0.009 4.554 4.556 0.011 0.000 0.298 269 H C 1.695 177.097 175.328 0.123 0.000 1.087 269 H CA 2.290 58.489 56.048 0.251 0.000 1.330 269 H CB -0.049 29.839 29.762 0.209 0.000 1.388 269 H HN 0.751 nan 8.280 nan 0.000 0.526 270 D N -0.216 120.177 120.400 -0.012 0.000 2.123 270 D HA -0.131 4.515 4.640 0.010 0.000 0.200 270 D C 2.138 178.371 176.300 -0.112 0.000 0.976 270 D CA 0.975 54.913 54.000 -0.103 0.000 0.831 270 D CB 0.159 40.929 40.800 -0.051 0.000 0.974 270 D HN 0.325 nan 8.370 nan 0.000 0.469 271 I N 1.657 122.184 120.570 -0.072 0.000 2.118 271 I HA -0.290 3.886 4.170 0.010 0.000 0.241 271 I C 2.692 178.823 176.117 0.024 0.000 1.070 271 I CA 0.951 62.203 61.300 -0.081 0.000 1.327 271 I CB -1.097 36.905 38.000 0.004 0.000 1.034 271 I HN 0.134 nan 8.210 nan 0.000 0.405 272 I N 0.325 121.009 120.570 0.191 0.000 2.361 272 I HA -0.276 3.900 4.170 0.010 0.000 0.251 272 I C 2.409 178.622 176.117 0.160 0.000 1.133 272 I CA 1.363 62.864 61.300 0.336 0.000 1.413 272 I CB -0.532 37.663 38.000 0.324 0.000 1.073 272 I HN 0.242 nan 8.210 nan 0.000 0.424 273 T N 0.442 114.968 114.554 -0.047 0.000 2.821 273 T HA -0.097 4.260 4.350 0.010 0.000 0.267 273 T C 1.954 176.620 174.700 -0.057 0.000 1.046 273 T CA 0.882 62.924 62.100 -0.096 0.000 1.139 273 T CB -0.006 68.727 68.868 -0.225 0.000 0.871 273 T HN 0.167 nan 8.240 nan 0.000 0.454 274 K N 0.929 121.252 120.400 -0.128 0.000 2.057 274 K HA 0.020 4.346 4.320 0.010 0.000 0.207 274 K C 1.879 178.403 176.600 -0.128 0.000 1.049 274 K CA 1.133 57.306 56.287 -0.189 0.000 0.931 274 K CB -0.709 31.580 32.500 -0.351 0.000 0.714 274 K HN 0.369 nan 8.250 nan 0.000 0.440 275 F N 1.226 121.193 119.950 0.029 0.000 2.216 275 F HA -0.073 4.460 4.527 0.010 0.000 0.300 275 F C 2.155 177.972 175.800 0.029 0.000 1.085 275 F CA 0.754 58.777 58.000 0.038 0.000 1.326 275 F CB -0.597 38.441 39.000 0.063 0.000 1.027 275 F HN -0.090 nan 8.300 nan 0.000 0.497 276 L N -0.562 120.778 121.223 0.194 0.000 2.478 276 L HA -0.083 4.263 4.340 0.010 0.000 0.223 276 L C 1.783 178.700 176.870 0.077 0.000 1.140 276 L CA 0.839 55.752 54.840 0.121 0.000 0.842 276 L CB -0.406 41.711 42.059 0.096 0.000 0.953 276 L HN 0.170 nan 8.230 nan 0.000 0.452 277 E N -0.512 119.722 120.200 0.056 0.000 2.385 277 E HA -0.034 4.322 4.350 0.010 0.000 0.194 277 E C 0.590 177.212 176.600 0.038 0.000 1.013 277 E CA -0.138 56.281 56.400 0.032 0.000 0.866 277 E CB 0.121 29.824 29.700 0.006 0.000 0.832 277 E HN 0.433 nan 8.360 nan 0.000 0.500 278 N N 1.360 120.097 118.700 0.062 0.000 2.488 278 N HA -0.026 4.720 4.740 0.010 0.000 0.274 278 N C 0.328 175.874 175.510 0.060 0.000 1.111 278 N CA -0.007 53.082 53.050 0.065 0.000 0.974 278 N CB 0.585 39.134 38.487 0.103 0.000 1.089 278 N HN -0.081 nan 8.380 nan 0.000 0.465 279 E N 1.583 121.807 120.200 0.039 0.000 2.562 279 E HA 0.075 4.432 4.350 0.010 0.000 0.214 279 E C -0.798 175.811 176.600 0.016 0.000 0.979 279 E CA -0.064 56.350 56.400 0.023 0.000 1.002 279 E CB 0.312 30.018 29.700 0.010 0.000 1.048 279 E HN 0.638 nan 8.360 nan 0.000 0.488 280 D N 1.799 122.217 120.400 0.030 0.000 2.455 280 D HA 0.091 4.737 4.640 0.010 0.000 0.241 280 D C 0.240 176.558 176.300 0.030 0.000 1.138 280 D CA 0.594 54.610 54.000 0.027 0.000 0.877 280 D CB 0.867 41.692 40.800 0.041 0.000 1.187 280 D HN -0.136 nan 8.370 nan 0.000 0.451 281 R N 1.351 121.856 120.500 0.009 0.000 2.637 281 R HA 0.564 4.911 4.340 0.010 0.000 0.291 281 R C 0.098 176.408 176.300 0.016 0.000 0.963 281 R CA -0.876 55.225 56.100 0.002 0.000 0.901 281 R CB 2.337 32.600 30.300 -0.062 0.000 1.160 281 R HN 0.469 nan 8.270 nan 0.000 0.457 282 R N -0.167 120.363 120.500 0.049 0.000 2.837 282 R HA 0.473 4.819 4.340 0.010 0.000 0.271 282 R C -0.802 175.541 176.300 0.070 0.000 0.993 282 R CA -0.812 55.324 56.100 0.060 0.000 0.931 282 R CB 1.700 32.057 30.300 0.095 0.000 1.206 282 R HN 0.424 nan 8.270 nan 0.000 0.474 283 S N -0.024 115.709 115.700 0.054 0.000 2.572 283 S HA 0.560 5.036 4.470 0.010 0.000 0.279 283 S C -0.675 173.991 174.600 0.110 0.000 1.341 283 S CA 0.518 58.752 58.200 0.057 0.000 1.043 283 S CB 0.448 63.666 63.200 0.030 0.000 0.887 283 S HN 0.814 nan 8.310 nan 0.000 0.516 284 A N 2.719 125.628 122.820 0.148 0.000 2.586 284 A HA 0.506 4.832 4.320 0.010 0.000 0.296 284 A C -0.685 176.979 177.584 0.134 0.000 1.040 284 A CA -0.545 51.564 52.037 0.121 0.000 0.701 284 A CB 0.876 19.939 19.000 0.104 0.000 1.277 284 A HN 0.725 nan 8.150 nan 0.000 0.413 285 S N 1.229 116.952 115.700 0.038 0.000 2.464 285 S HA 0.511 4.987 4.470 0.010 0.000 0.313 285 S C -0.473 174.127 174.600 0.000 0.000 1.078 285 S CA -0.354 57.873 58.200 0.044 0.000 1.096 285 S CB -0.614 62.622 63.200 0.060 0.000 1.032 285 S HN 1.278 nan 8.310 nan 0.000 0.498 286 L N 6.515 127.666 121.223 -0.120 0.000 2.312 286 L HA 0.520 4.866 4.340 0.010 0.000 0.281 286 L C -0.553 176.232 176.870 -0.141 0.000 1.070 286 L CA 0.056 54.751 54.840 -0.241 0.000 0.805 286 L CB 0.756 42.370 42.059 -0.741 0.000 1.174 286 L HN 0.632 nan 8.230 nan 0.000 0.434 287 H N 6.138 125.092 119.070 -0.195 0.000 2.646 287 H HA 0.462 5.024 4.556 0.010 0.000 0.328 287 H C -1.353 173.837 175.328 -0.229 0.000 0.998 287 H CA -0.770 55.178 56.048 -0.166 0.000 1.225 287 H CB 2.033 31.730 29.762 -0.109 0.000 1.457 287 H HN 0.446 nan 8.280 nan 0.000 0.505 288 L N 6.653 127.694 121.223 -0.302 0.000 2.381 288 L HA 0.413 4.760 4.340 0.010 0.000 0.274 288 L C -2.566 174.092 176.870 -0.353 0.000 0.988 288 L CA -1.979 52.569 54.840 -0.487 0.000 0.824 288 L CB 2.097 43.658 42.059 -0.830 0.000 1.263 288 L HN 0.365 nan 8.230 nan 0.000 0.410 289 P HA 0.086 nan 4.420 nan 0.000 0.271 289 P C -1.495 175.742 177.300 -0.104 0.000 1.216 289 P CA -0.354 62.720 63.100 -0.044 0.000 0.776 289 P CB 0.734 32.535 31.700 0.167 0.000 0.881 290 K N 4.936 125.279 120.400 -0.094 0.000 2.248 290 K HA 0.510 4.836 4.320 0.010 0.000 0.281 290 K C -0.225 176.355 176.600 -0.035 0.000 1.054 290 K CA -0.588 55.653 56.287 -0.078 0.000 0.903 290 K CB -0.019 32.433 32.500 -0.080 0.000 1.077 290 K HN 0.566 nan 8.250 nan 0.000 0.474 291 L N -0.635 120.577 121.223 -0.019 0.000 2.765 291 L HA 0.612 4.959 4.340 0.010 0.000 0.263 291 L C -1.453 175.413 176.870 -0.008 0.000 1.068 291 L CA -1.005 53.828 54.840 -0.013 0.000 0.903 291 L CB 1.822 43.875 42.059 -0.010 0.000 1.512 291 L HN 0.501 nan 8.230 nan 0.000 0.404 292 S N 0.966 116.666 115.700 -0.000 0.000 2.594 292 S HA 0.826 5.302 4.470 0.010 0.000 0.296 292 S C -0.784 173.836 174.600 0.034 0.000 1.124 292 S CA -0.644 57.567 58.200 0.017 0.000 1.011 292 S CB 1.057 64.273 63.200 0.027 0.000 1.016 292 S HN 0.626 nan 8.310 nan 0.000 0.485 293 I N 2.034 122.639 120.570 0.059 0.000 2.689 293 I HA 0.799 4.976 4.170 0.010 0.000 0.299 293 I C -0.405 175.784 176.117 0.120 0.000 1.059 293 I CA -0.828 60.528 61.300 0.094 0.000 1.055 293 I CB 2.337 40.427 38.000 0.150 0.000 1.243 293 I HN 0.571 nan 8.210 nan 0.000 0.425 294 T N 0.495 115.115 114.554 0.111 0.000 2.909 294 T HA 0.796 5.152 4.350 0.010 0.000 0.299 294 T C -0.395 174.362 174.700 0.095 0.000 1.073 294 T CA -0.767 61.400 62.100 0.111 0.000 0.999 294 T CB 1.838 70.745 68.868 0.065 0.000 1.098 294 T HN 1.079 nan 8.240 nan 0.000 0.477 295 G N 1.036 109.901 108.800 0.107 0.000 2.683 295 G HA2 0.577 4.543 3.960 0.010 0.000 0.299 295 G HA3 0.577 4.543 3.960 0.010 0.000 0.299 295 G C -0.924 173.869 174.900 -0.178 0.000 1.432 295 G CA -0.729 44.382 45.100 0.019 0.000 0.978 295 G HN 0.835 nan 8.290 nan 0.000 0.513 296 T N 2.074 116.315 114.554 -0.521 0.000 2.809 296 T HA 0.571 4.927 4.350 0.010 0.000 0.284 296 T C -1.276 173.053 174.700 -0.618 0.000 0.992 296 T CA -0.120 61.762 62.100 -0.363 0.000 0.957 296 T CB 0.693 69.444 68.868 -0.195 0.000 0.942 296 T HN 0.397 nan 8.240 nan 0.000 0.439 297 Y N 0.753 121.115 120.300 0.103 0.000 2.512 297 Y HA 0.401 4.957 4.550 0.011 0.000 0.348 297 Y C 0.013 175.954 175.900 0.068 0.000 0.990 297 Y CA -1.442 56.705 58.100 0.079 0.000 1.033 297 Y CB 1.389 39.902 38.460 0.087 0.000 1.259 297 Y HN 0.469 nan 8.280 nan 0.000 0.461 298 D N 3.055 123.563 120.400 0.180 0.000 2.411 298 D HA 0.165 4.812 4.640 0.010 0.000 0.225 298 D C 0.809 177.138 176.300 0.049 0.000 1.156 298 D CA 0.194 54.241 54.000 0.078 0.000 0.874 298 D CB 0.862 41.669 40.800 0.012 0.000 1.034 298 D HN 0.698 nan 8.370 nan 0.000 0.502 299 L N 3.553 124.828 121.223 0.086 0.000 2.081 299 L HA -0.199 4.147 4.340 0.010 0.000 0.212 299 L C 2.524 179.340 176.870 -0.092 0.000 1.080 299 L CA 1.113 55.991 54.840 0.064 0.000 0.754 299 L CB -0.298 41.915 42.059 0.257 0.000 0.893 299 L HN 0.423 nan 8.230 nan 0.000 0.433 300 K N -0.095 120.104 120.400 -0.336 0.000 2.002 300 K HA -0.222 4.105 4.320 0.010 0.000 0.209 300 K C 2.406 178.771 176.600 -0.392 0.000 1.048 300 K CA 1.883 57.649 56.287 -0.868 0.000 0.930 300 K CB -0.162 31.753 32.500 -0.976 0.000 0.714 300 K HN 0.105 nan 8.250 nan 0.000 0.438 301 S N 0.013 115.576 115.700 -0.228 0.000 2.353 301 S HA -0.121 4.356 4.470 0.010 0.000 0.222 301 S C 1.999 176.540 174.600 -0.097 0.000 1.035 301 S CA 1.580 59.705 58.200 -0.126 0.000 1.025 301 S CB -0.303 62.854 63.200 -0.072 0.000 0.902 301 S HN 0.253 nan 8.310 nan 0.000 0.440 302 V N 2.004 121.863 119.914 -0.092 0.000 2.270 302 V HA -0.074 4.053 4.120 0.010 0.000 0.245 302 V C 2.398 178.418 176.094 -0.124 0.000 1.043 302 V CA 1.784 64.013 62.300 -0.119 0.000 1.014 302 V CB -0.704 31.024 31.823 -0.159 0.000 0.645 302 V HN 0.485 nan 8.190 nan 0.000 0.447 303 L N 0.530 121.690 121.223 -0.104 0.000 2.362 303 L HA -0.038 4.309 4.340 0.010 0.000 0.219 303 L C 2.497 179.371 176.870 0.007 0.000 1.134 303 L CA 1.131 55.934 54.840 -0.063 0.000 0.807 303 L CB -0.985 41.029 42.059 -0.075 0.000 0.927 303 L HN 0.487 nan 8.230 nan 0.000 0.447 304 G N -0.543 108.255 108.800 -0.004 0.000 2.402 304 G HA2 -0.258 3.708 3.960 0.010 0.000 0.216 304 G HA3 -0.258 3.708 3.960 0.010 0.000 0.216 304 G C 1.438 176.344 174.900 0.009 0.000 1.162 304 G CA 0.222 45.339 45.100 0.028 0.000 0.777 304 G HN 0.306 nan 8.290 nan 0.000 0.539 305 Q N -0.382 119.404 119.800 -0.023 0.000 2.436 305 Q HA 0.237 4.583 4.340 0.010 0.000 0.209 305 Q C 2.128 178.115 176.000 -0.021 0.000 0.965 305 Q CA 0.365 56.153 55.803 -0.025 0.000 0.910 305 Q CB -0.030 28.681 28.738 -0.045 0.000 0.980 305 Q HN 0.446 nan 8.270 nan 0.000 0.491 306 L N -1.950 119.262 121.223 -0.019 0.000 2.607 306 L HA 0.265 4.612 4.340 0.010 0.000 0.228 306 L C 0.887 177.768 176.870 0.018 0.000 1.123 306 L CA 0.445 55.282 54.840 -0.005 0.000 0.890 306 L CB 0.235 42.294 42.059 -0.001 0.000 1.103 306 L HN 0.403 nan 8.230 nan 0.000 0.468 307 G N 0.825 109.641 108.800 0.027 0.000 2.179 307 G HA2 -0.231 3.735 3.960 0.010 0.000 0.220 307 G HA3 -0.231 3.735 3.960 0.010 0.000 0.220 307 G C 0.173 175.106 174.900 0.055 0.000 0.990 307 G CA -0.476 44.647 45.100 0.038 0.000 0.646 307 G HN 0.237 nan 8.290 nan 0.000 0.517 308 I N 2.709 123.324 120.570 0.074 0.000 2.287 308 I HA 0.397 4.574 4.170 0.010 0.000 0.290 308 I C 1.432 177.678 176.117 0.215 0.000 1.069 308 I CA 0.395 61.758 61.300 0.105 0.000 1.237 308 I CB 1.086 39.136 38.000 0.082 0.000 1.418 308 I HN 0.277 nan 8.210 nan 0.000 0.481 309 T N 0.501 115.157 114.554 0.170 0.000 3.176 309 T HA 0.049 4.406 4.350 0.010 0.000 0.259 309 T C 1.665 176.465 174.700 0.165 0.000 0.978 309 T CA -0.253 61.990 62.100 0.239 0.000 1.050 309 T CB -0.071 68.886 68.868 0.148 0.000 1.136 309 T HN 0.357 nan 8.240 nan 0.000 0.465 310 K N 0.995 121.440 120.400 0.075 0.000 2.144 310 K HA -0.112 4.214 4.320 0.010 0.000 0.209 310 K C 2.061 178.656 176.600 -0.009 0.000 1.047 310 K CA 1.658 57.967 56.287 0.036 0.000 0.927 310 K CB -0.572 31.940 32.500 0.020 0.000 0.716 310 K HN 0.264 nan 8.250 nan 0.000 0.454 311 V N 0.249 120.099 119.914 -0.105 0.000 2.970 311 V HA -0.098 4.029 4.120 0.010 0.000 0.260 311 V C 0.692 176.621 176.094 -0.274 0.000 1.100 311 V CA 1.258 63.418 62.300 -0.233 0.000 1.122 311 V CB -0.354 31.250 31.823 -0.365 0.000 0.721 311 V HN 0.272 nan 8.190 nan 0.000 0.483 312 F N 0.524 120.521 119.950 0.078 0.000 2.641 312 F HA 0.377 4.908 4.527 0.007 0.000 0.302 312 F C 1.255 177.081 175.800 0.044 0.000 1.098 312 F CA 0.201 58.242 58.000 0.067 0.000 1.318 312 F CB -0.233 38.807 39.000 0.068 0.000 1.035 312 F HN 0.274 nan 8.300 nan 0.000 0.551 313 S N -1.145 114.647 115.700 0.154 0.000 2.766 313 S HA 0.346 4.822 4.470 0.010 0.000 0.307 313 S C 1.040 175.675 174.600 0.058 0.000 1.121 313 S CA -0.761 57.499 58.200 0.100 0.000 0.980 313 S CB 1.093 64.340 63.200 0.078 0.000 1.159 313 S HN 0.072 nan 8.310 nan 0.000 0.546 314 N N 0.780 119.504 118.700 0.041 0.000 2.216 314 N HA -0.002 4.744 4.740 0.010 0.000 0.183 314 N C 1.563 177.077 175.510 0.007 0.000 1.017 314 N CA 1.323 54.386 53.050 0.021 0.000 0.861 314 N CB -0.805 37.692 38.487 0.017 0.000 0.986 314 N HN 0.857 nan 8.380 nan 0.000 0.428 315 G N 0.267 109.073 108.800 0.010 0.000 3.061 315 G HA2 0.233 4.200 3.960 0.010 0.000 0.208 315 G HA3 0.233 4.200 3.960 0.010 0.000 0.208 315 G C 0.307 175.201 174.900 -0.009 0.000 1.175 315 G CA -0.046 45.053 45.100 -0.000 0.000 0.812 315 G HN 0.347 nan 8.290 nan 0.000 0.523 316 A N 0.719 123.531 122.820 -0.012 0.000 2.522 316 A HA 0.283 4.610 4.320 0.010 0.000 0.256 316 A C 0.134 177.687 177.584 -0.052 0.000 1.086 316 A CA -0.167 51.851 52.037 -0.031 0.000 0.763 316 A CB 0.283 19.262 19.000 -0.035 0.000 1.024 316 A HN 0.166 nan 8.150 nan 0.000 0.502 317 D N 3.334 123.702 120.400 -0.052 0.000 2.483 317 D HA 0.263 4.909 4.640 0.010 0.000 0.220 317 D C -0.055 176.184 176.300 -0.101 0.000 1.173 317 D CA 0.111 54.071 54.000 -0.067 0.000 0.964 317 D CB 0.141 40.912 40.800 -0.047 0.000 1.046 317 D HN 0.507 nan 8.370 nan 0.000 0.517 318 L N 2.690 123.826 121.223 -0.144 0.000 3.094 318 L HA 0.065 4.411 4.340 0.010 0.000 0.254 318 L C 1.838 178.553 176.870 -0.259 0.000 1.298 318 L CA -0.189 54.516 54.840 -0.226 0.000 1.050 318 L CB 0.190 42.080 42.059 -0.283 0.000 1.420 318 L HN 0.211 nan 8.230 nan 0.000 0.548 319 S N -1.660 113.925 115.700 -0.191 0.000 2.595 319 S HA -0.055 4.421 4.470 0.010 0.000 0.235 319 S C 1.762 176.239 174.600 -0.205 0.000 0.974 319 S CA 0.676 58.770 58.200 -0.175 0.000 0.942 319 S CB -0.095 63.032 63.200 -0.122 0.000 0.766 319 S HN 0.498 nan 8.310 nan 0.000 0.536 320 G N 0.745 109.382 108.800 -0.271 0.000 2.603 320 G HA2 0.140 4.106 3.960 0.010 0.000 0.214 320 G HA3 0.140 4.106 3.960 0.010 0.000 0.214 320 G C 1.123 175.727 174.900 -0.493 0.000 1.140 320 G CA 0.580 45.500 45.100 -0.300 0.000 0.800 320 G HN 0.459 nan 8.290 nan 0.000 0.533 321 V N -0.012 119.510 119.914 -0.653 0.000 2.339 321 V HA 0.141 4.267 4.120 0.010 0.000 0.234 321 V C 1.499 177.373 176.094 -0.367 0.000 1.053 321 V CA 1.511 63.340 62.300 -0.785 0.000 1.042 321 V CB -0.089 31.208 31.823 -0.877 0.000 0.678 321 V HN 0.260 nan 8.190 nan 0.000 0.475 322 T N -0.773 113.590 114.554 -0.318 0.000 2.867 322 T HA 0.243 4.600 4.350 0.010 0.000 0.282 322 T C 0.622 175.225 174.700 -0.162 0.000 1.000 322 T CA -0.249 61.734 62.100 -0.196 0.000 1.042 322 T CB 1.810 70.570 68.868 -0.180 0.000 0.973 322 T HN 0.499 nan 8.240 nan 0.000 0.465 323 E N 1.772 121.905 120.200 -0.111 0.000 2.276 323 E HA 0.036 4.393 4.350 0.010 0.000 0.193 323 E C 1.196 177.751 176.600 -0.076 0.000 0.983 323 E CA 0.385 56.730 56.400 -0.091 0.000 0.861 323 E CB 0.344 30.002 29.700 -0.069 0.000 0.817 323 E HN 0.599 nan 8.360 nan 0.000 0.485 324 E N 0.034 120.193 120.200 -0.067 0.000 2.288 324 E HA 0.200 4.557 4.350 0.010 0.000 0.200 324 E C 0.317 176.884 176.600 -0.054 0.000 0.880 324 E CA 0.357 56.725 56.400 -0.054 0.000 0.971 324 E CB 0.251 29.927 29.700 -0.040 0.000 0.954 324 E HN 0.136 nan 8.360 nan 0.000 0.489 325 A N 3.051 125.836 122.820 -0.057 0.000 2.351 325 A HA 0.412 4.739 4.320 0.010 0.000 0.257 325 A C -2.265 175.279 177.584 -0.068 0.000 1.087 325 A CA -0.963 51.043 52.037 -0.053 0.000 0.798 325 A CB -0.320 18.653 19.000 -0.044 0.000 1.033 325 A HN -0.126 nan 8.150 nan 0.000 0.488 326 P HA 0.457 nan 4.420 nan 0.000 0.276 326 P C -1.049 176.208 177.300 -0.071 0.000 1.230 326 P CA 0.025 63.091 63.100 -0.058 0.000 0.776 326 P CB 0.673 32.351 31.700 -0.036 0.000 0.888 327 L N 3.257 124.424 121.223 -0.094 0.000 2.434 327 L HA 0.691 5.037 4.340 0.010 0.000 0.260 327 L C -1.053 175.768 176.870 -0.083 0.000 0.983 327 L CA -0.520 54.250 54.840 -0.116 0.000 0.820 327 L CB 1.913 43.833 42.059 -0.231 0.000 1.361 327 L HN 0.451 nan 8.230 nan 0.000 0.410 328 K N 2.765 123.157 120.400 -0.013 0.000 2.555 328 K HA 0.618 4.944 4.320 0.010 0.000 0.279 328 K C -1.855 174.882 176.600 0.228 0.000 0.986 328 K CA -0.998 55.327 56.287 0.063 0.000 0.880 328 K CB 1.720 34.257 32.500 0.061 0.000 1.474 328 K HN 0.437 nan 8.250 nan 0.000 0.433 329 L N 2.378 123.750 121.223 0.249 0.000 2.283 329 L HA 0.272 4.618 4.340 0.010 0.000 0.287 329 L C 0.405 177.452 176.870 0.295 0.000 1.073 329 L CA 0.532 55.540 54.840 0.280 0.000 0.822 329 L CB 0.949 43.050 42.059 0.070 0.000 1.186 329 L HN 0.857 nan 8.230 nan 0.000 0.436 330 S N 3.435 119.229 115.700 0.158 0.000 2.377 330 S HA 0.063 4.539 4.470 0.010 0.000 0.223 330 S C 0.501 175.144 174.600 0.072 0.000 1.030 330 S CA 0.728 58.980 58.200 0.088 0.000 0.970 330 S CB 0.015 63.196 63.200 -0.032 0.000 0.830 330 S HN 0.621 nan 8.310 nan 0.000 0.473 331 K N 0.040 120.469 120.400 0.048 0.000 2.498 331 K HA 0.635 4.961 4.320 0.010 0.000 0.254 331 K C -2.206 174.435 176.600 0.069 0.000 0.933 331 K CA -0.641 55.667 56.287 0.034 0.000 0.806 331 K CB 1.970 34.474 32.500 0.006 0.000 1.301 331 K HN 0.111 nan 8.250 nan 0.000 0.432 332 A N 2.997 125.883 122.820 0.110 0.000 2.402 332 A HA 0.597 4.923 4.320 0.010 0.000 0.291 332 A C -1.609 176.086 177.584 0.184 0.000 1.051 332 A CA -0.615 51.534 52.037 0.187 0.000 0.716 332 A CB 1.492 20.739 19.000 0.411 0.000 1.223 332 A HN 0.325 nan 8.150 nan 0.000 0.425 333 V N 2.298 122.329 119.914 0.195 0.000 2.680 333 V HA 0.543 4.670 4.120 0.010 0.000 0.309 333 V C -0.676 175.600 176.094 0.302 0.000 1.052 333 V CA -0.557 61.869 62.300 0.209 0.000 0.908 333 V CB 1.980 33.889 31.823 0.142 0.000 1.001 333 V HN 1.020 nan 8.190 nan 0.000 0.431 334 H N 3.202 122.407 119.070 0.225 0.000 2.529 334 H HA 0.755 5.318 4.556 0.011 0.000 0.348 334 H C -0.803 174.685 175.328 0.266 0.000 1.079 334 H CA -0.756 55.451 56.048 0.265 0.000 1.198 334 H CB 1.634 31.573 29.762 0.296 0.000 1.521 334 H HN 0.587 nan 8.280 nan 0.000 0.514 335 K N 3.543 123.751 120.400 -0.320 0.000 2.507 335 K HA 0.759 5.085 4.320 0.010 0.000 0.252 335 K C -1.902 174.565 176.600 -0.222 0.000 0.943 335 K CA -0.468 55.711 56.287 -0.180 0.000 0.808 335 K CB 1.370 33.889 32.500 0.032 0.000 1.142 335 K HN 0.671 nan 8.250 nan 0.000 0.426 336 A N 3.151 125.936 122.820 -0.059 0.000 2.355 336 A HA 0.766 5.092 4.320 0.010 0.000 0.317 336 A C -1.351 176.401 177.584 0.279 0.000 1.094 336 A CA -0.703 51.462 52.037 0.214 0.000 0.764 336 A CB 1.517 20.772 19.000 0.426 0.000 1.230 336 A HN 0.424 nan 8.150 nan 0.000 0.448 337 V N 2.844 122.971 119.914 0.355 0.000 2.577 337 V HA 0.579 4.706 4.120 0.010 0.000 0.303 337 V C -1.103 175.096 176.094 0.176 0.000 1.042 337 V CA -0.399 62.083 62.300 0.303 0.000 0.872 337 V CB 1.447 33.525 31.823 0.424 0.000 0.998 337 V HN 0.853 nan 8.190 nan 0.000 0.423 338 L N 4.759 126.006 121.223 0.040 0.000 2.406 338 L HA 0.796 5.142 4.340 0.010 0.000 0.272 338 L C -0.249 176.551 176.870 -0.116 0.000 0.980 338 L CA 0.426 55.161 54.840 -0.176 0.000 0.831 338 L CB 2.373 44.267 42.059 -0.276 0.000 1.253 338 L HN 0.670 nan 8.230 nan 0.000 0.406 339 T N 6.251 120.678 114.554 -0.212 0.000 2.797 339 T HA 0.640 4.997 4.350 0.010 0.000 0.279 339 T C -0.358 174.226 174.700 -0.193 0.000 0.991 339 T CA -0.119 61.902 62.100 -0.131 0.000 0.979 339 T CB 1.029 69.861 68.868 -0.060 0.000 0.943 339 T HN 0.425 nan 8.240 nan 0.000 0.444 340 I N 4.656 125.174 120.570 -0.086 0.000 2.411 340 I HA 0.380 4.556 4.170 0.010 0.000 0.284 340 I C -0.553 175.579 176.117 0.025 0.000 1.012 340 I CA -0.673 60.620 61.300 -0.012 0.000 1.119 340 I CB 1.276 39.326 38.000 0.083 0.000 1.261 340 I HN 0.696 nan 8.210 nan 0.000 0.448 341 D N 3.794 124.225 120.400 0.053 0.000 2.781 341 D HA 0.255 4.901 4.640 0.010 0.000 0.295 341 D C 0.453 176.893 176.300 0.232 0.000 1.143 341 D CA -0.503 53.540 54.000 0.072 0.000 1.076 341 D CB 0.832 41.641 40.800 0.016 0.000 1.444 341 D HN 0.235 nan 8.370 nan 0.000 0.567 342 E N 0.159 120.463 120.200 0.173 0.000 2.077 342 E HA -0.049 4.308 4.350 0.010 0.000 0.193 342 E C 0.053 176.918 176.600 0.442 0.000 0.989 342 E CA 0.946 57.539 56.400 0.321 0.000 0.800 342 E CB -0.336 29.482 29.700 0.197 0.000 0.746 342 E HN 0.329 nan 8.360 nan 0.000 0.452 343 K N 0.822 121.364 120.400 0.237 0.000 2.441 343 K HA 0.020 4.347 4.320 0.010 0.000 0.273 343 K C 0.618 177.322 176.600 0.173 0.000 1.090 343 K CA 0.579 56.970 56.287 0.173 0.000 1.158 343 K CB 0.220 32.763 32.500 0.072 0.000 0.847 343 K HN 0.177 nan 8.250 nan 0.000 0.483 344 G N 2.351 111.262 108.800 0.185 0.000 4.084 344 G HA2 0.471 4.437 3.960 0.010 0.000 0.293 344 G HA3 0.471 4.437 3.960 0.010 0.000 0.293 344 G C 0.220 175.184 174.900 0.107 0.000 1.303 344 G CA 0.564 45.780 45.100 0.193 0.000 1.289 344 G HN 0.952 nan 8.290 nan 0.000 0.609 345 T N -2.555 112.034 114.554 0.059 0.000 2.733 345 T HA 0.452 4.808 4.350 0.010 0.000 0.228 345 T C 0.799 175.512 174.700 0.022 0.000 1.691 345 T CA 0.674 62.793 62.100 0.031 0.000 1.008 345 T CB -0.837 68.055 68.868 0.039 0.000 2.286 345 T HN 0.843 nan 8.240 nan 0.000 0.461 346 E N -0.726 119.483 120.200 0.014 0.000 2.107 346 E HA 0.609 4.965 4.350 0.010 0.000 0.191 346 E C 1.489 178.099 176.600 0.017 0.000 0.982 346 E CA 2.503 58.911 56.400 0.013 0.000 0.809 346 E CB -0.298 29.408 29.700 0.010 0.000 0.756 346 E HN 2.238 nan 8.360 nan 0.000 0.459 347 A N -1.237 121.594 122.820 0.017 0.000 2.464 347 A HA 0.928 5.254 4.320 0.010 0.000 0.268 347 A C 0.508 178.102 177.584 0.016 0.000 1.244 347 A CA 0.019 52.064 52.037 0.015 0.000 0.871 347 A CB 1.122 20.127 19.000 0.009 0.000 1.400 347 A HN 1.004 nan 8.150 nan 0.000 0.455 348 A N -2.484 120.340 122.820 0.008 0.000 3.200 348 A HA 0.955 5.282 4.320 0.010 0.000 0.208 348 A C 0.770 178.344 177.584 -0.017 0.000 1.360 348 A CA 0.330 52.367 52.037 -0.000 0.000 0.892 348 A CB 0.422 19.422 19.000 -0.001 0.000 1.600 348 A HN 2.585 nan 8.150 nan 0.000 0.501 349 G N -2.606 106.173 108.800 -0.035 0.000 1.775 349 G HA2 0.399 4.365 3.960 0.010 0.000 0.059 349 G HA3 0.399 4.365 3.960 0.010 0.000 0.059 349 G C 1.427 176.274 174.900 -0.088 0.000 1.152 349 G CA 1.261 46.330 45.100 -0.050 0.000 1.107 349 G HN 1.833 nan 8.290 nan 0.000 0.323 350 A N 1.286 124.028 122.820 -0.130 0.000 1.941 350 A HA 0.207 4.533 4.320 0.010 0.000 0.220 350 A C 1.709 179.146 177.584 -0.245 0.000 1.407 350 A CA 4.218 56.120 52.037 -0.225 0.000 0.766 350 A CB -1.011 17.770 19.000 -0.364 0.000 0.838 350 A HN 2.701 nan 8.150 nan 0.000 0.482 351 M N -3.824 115.598 119.600 -0.298 0.000 3.929 351 M HA -0.057 4.429 4.480 0.010 0.000 0.159 351 M C -1.135 175.033 176.300 -0.220 0.000 1.508 351 M CA -0.206 54.974 55.300 -0.200 0.000 1.059 351 M CB -2.397 30.143 32.600 -0.100 0.000 1.337 351 M HN 0.244 nan 8.290 nan 0.000 0.317 352 F N 3.388 123.320 119.950 -0.031 0.000 2.587 352 F HA 0.642 5.176 4.527 0.010 0.000 0.319 352 F C 0.903 176.670 175.800 -0.054 0.000 1.253 352 F CA 0.150 58.124 58.000 -0.044 0.000 1.345 352 F CB 0.441 39.405 39.000 -0.060 0.000 1.172 352 F HN 0.643 nan 8.300 nan 0.000 0.588 353 L N 1.147 122.477 121.223 0.178 0.000 2.596 353 L HA 0.300 4.646 4.340 0.010 0.000 0.265 353 L C -1.340 175.536 176.870 0.009 0.000 0.962 353 L CA -0.380 54.493 54.840 0.055 0.000 0.891 353 L CB 1.401 43.481 42.059 0.034 0.000 1.248 353 L HN 0.656 nan 8.230 nan 0.000 0.410 354 E N 3.292 123.465 120.200 -0.045 0.000 2.231 354 E HA 0.556 4.912 4.350 0.010 0.000 0.277 354 E C -0.386 176.170 176.600 -0.072 0.000 0.999 354 E CA -0.703 55.642 56.400 -0.090 0.000 0.827 354 E CB 2.211 31.810 29.700 -0.169 0.000 1.101 354 E HN 0.616 nan 8.360 nan 0.000 0.393 355 A N 4.447 127.227 122.820 -0.066 0.000 2.316 355 A HA 0.288 4.614 4.320 0.010 0.000 0.311 355 A C -0.216 177.335 177.584 -0.054 0.000 1.339 355 A CA -0.606 51.402 52.037 -0.048 0.000 0.960 355 A CB -0.053 18.926 19.000 -0.036 0.000 1.152 355 A HN 0.429 nan 8.150 nan 0.000 0.547 356 I N 3.949 124.490 120.570 -0.048 0.000 2.371 356 I HA 0.262 4.438 4.170 0.010 0.000 0.290 356 I C -1.767 174.335 176.117 -0.025 0.000 1.028 356 I CA -2.035 59.240 61.300 -0.042 0.000 1.345 356 I CB 0.257 38.234 38.000 -0.039 0.000 1.407 356 I HN 0.441 nan 8.210 nan 0.000 0.501 357 P HA 0.250 nan 4.420 nan 0.000 0.271 357 P C 0.822 178.119 177.300 -0.005 0.000 1.244 357 P CA -0.448 62.646 63.100 -0.009 0.000 0.793 357 P CB 0.992 32.690 31.700 -0.004 0.000 0.984 358 R N 0.170 120.669 120.500 -0.002 0.000 2.173 358 R HA 0.028 4.374 4.340 0.010 0.000 0.208 358 R C 0.573 176.875 176.300 0.003 0.000 1.035 358 R CA 0.287 56.386 56.100 -0.000 0.000 1.004 358 R CB -0.181 30.119 30.300 -0.000 0.000 0.917 358 R HN 0.730 nan 8.270 nan 0.000 0.462 359 S N 0.399 116.103 115.700 0.006 0.000 2.540 359 S HA -0.089 4.387 4.470 0.010 0.000 0.272 359 S C 0.544 175.151 174.600 0.012 0.000 1.357 359 S CA -0.180 58.026 58.200 0.010 0.000 1.011 359 S CB 0.259 63.467 63.200 0.014 0.000 0.852 359 S HN 0.176 nan 8.310 nan 0.000 0.535 360 I N 3.124 123.702 120.570 0.014 0.000 2.471 360 I HA 0.238 4.414 4.170 0.010 0.000 0.286 360 I C -1.528 174.601 176.117 0.020 0.000 1.079 360 I CA -1.651 59.657 61.300 0.014 0.000 1.398 360 I CB 0.250 38.257 38.000 0.012 0.000 1.403 360 I HN 0.595 nan 8.210 nan 0.000 0.530 361 P HA 0.347 nan 4.420 nan 0.000 0.286 361 P C -2.633 174.676 177.300 0.015 0.000 1.261 361 P CA -1.520 61.596 63.100 0.026 0.000 0.821 361 P CB 0.612 32.330 31.700 0.029 0.000 1.013 362 P HA 0.240 nan 4.420 nan 0.000 0.279 362 P C -0.557 176.690 177.300 -0.088 0.000 1.239 362 P CA -0.108 62.977 63.100 -0.026 0.000 0.789 362 P CB 1.124 32.828 31.700 0.006 0.000 0.933 363 E N 1.848 121.979 120.200 -0.116 0.000 2.081 363 E HA 0.322 4.678 4.350 0.010 0.000 0.281 363 E C -1.035 175.396 176.600 -0.282 0.000 0.986 363 E CA -0.703 55.618 56.400 -0.131 0.000 0.796 363 E CB 0.607 30.250 29.700 -0.096 0.000 1.085 363 E HN 0.138 nan 8.360 nan 0.000 0.398 364 V N 5.948 125.663 119.914 -0.332 0.000 2.347 364 V HA 0.294 4.420 4.120 0.010 0.000 0.280 364 V C -0.243 175.662 176.094 -0.315 0.000 1.021 364 V CA -0.729 61.248 62.300 -0.538 0.000 0.847 364 V CB 1.226 32.592 31.823 -0.762 0.000 0.990 364 V HN 0.596 nan 8.190 nan 0.000 0.444 365 K N 4.566 124.749 120.400 -0.361 0.000 2.274 365 K HA 0.508 4.834 4.320 0.010 0.000 0.262 365 K C -1.007 175.450 176.600 -0.238 0.000 0.961 365 K CA -0.494 55.654 56.287 -0.232 0.000 0.833 365 K CB 1.662 33.968 32.500 -0.323 0.000 1.102 365 K HN 0.452 nan 8.250 nan 0.000 0.436 366 F N 3.475 123.269 119.950 -0.259 0.000 2.606 366 F HA 0.075 4.608 4.527 0.010 0.000 0.347 366 F C 0.809 176.536 175.800 -0.123 0.000 1.207 366 F CA -0.663 57.182 58.000 -0.260 0.000 1.306 366 F CB -0.291 38.379 39.000 -0.551 0.000 1.657 366 F HN 0.480 nan 8.300 nan 0.000 0.606 367 N N 1.062 119.675 118.700 -0.146 0.000 2.321 367 N HA 0.087 4.833 4.740 0.010 0.000 0.242 367 N C -0.489 174.494 175.510 -0.877 0.000 1.141 367 N CA -0.330 52.503 53.050 -0.362 0.000 0.864 367 N CB 0.046 38.456 38.487 -0.128 0.000 1.100 367 N HN 0.468 nan 8.380 nan 0.000 0.510 368 K N -2.100 117.842 120.400 -0.764 0.000 2.548 368 K HA 0.556 4.883 4.320 0.010 0.000 0.282 368 K C -3.405 173.195 176.600 -0.001 0.000 1.006 368 K CA -1.989 53.964 56.287 -0.557 0.000 0.892 368 K CB 0.805 33.204 32.500 -0.169 0.000 1.499 368 K HN -0.292 nan 8.250 nan 0.000 0.433 369 P HA -0.058 nan 4.420 nan 0.000 0.261 369 P C -1.205 176.326 177.300 0.385 0.000 1.165 369 P CA 0.437 63.732 63.100 0.325 0.000 0.759 369 P CB -0.072 31.771 31.700 0.239 0.000 0.772 370 F N 0.926 121.125 119.950 0.414 0.000 2.645 370 F HA 0.717 5.250 4.527 0.011 0.000 0.310 370 F C -1.521 174.590 175.800 0.519 0.000 1.102 370 F CA -1.483 56.787 58.000 0.450 0.000 0.952 370 F CB 0.734 40.076 39.000 0.570 0.000 1.326 370 F HN -0.031 nan 8.300 nan 0.000 0.456 371 V N 2.577 122.919 119.914 0.714 0.000 2.630 371 V HA 0.727 4.854 4.120 0.010 0.000 0.305 371 V C -0.681 175.874 176.094 0.768 0.000 1.046 371 V CA -0.725 61.894 62.300 0.531 0.000 0.934 371 V CB 1.592 33.576 31.823 0.270 0.000 1.003 371 V HN 0.844 nan 8.190 nan 0.000 0.451 372 F N 3.093 123.283 119.950 0.400 0.000 2.645 372 F HA 0.875 5.409 4.527 0.012 0.000 0.310 372 F C -1.809 174.055 175.800 0.108 0.000 1.102 372 F CA -1.180 56.963 58.000 0.239 0.000 0.952 372 F CB 1.427 40.511 39.000 0.139 0.000 1.326 372 F HN 0.190 nan 8.300 nan 0.000 0.456 373 L N 3.323 124.646 121.223 0.166 0.000 2.388 373 L HA 0.573 4.919 4.340 0.010 0.000 0.264 373 L C -0.887 176.080 176.870 0.161 0.000 0.998 373 L CA -0.745 54.152 54.840 0.095 0.000 0.817 373 L CB 2.159 44.294 42.059 0.125 0.000 1.338 373 L HN 0.781 nan 8.230 nan 0.000 0.414 374 I N 3.819 124.508 120.570 0.197 0.000 2.411 374 I HA 0.380 4.556 4.170 0.010 0.000 0.284 374 I C -0.487 175.714 176.117 0.140 0.000 1.012 374 I CA -0.453 60.987 61.300 0.233 0.000 1.119 374 I CB 2.058 40.267 38.000 0.348 0.000 1.261 374 I HN 0.265 nan 8.210 nan 0.000 0.448 375 I N 5.471 126.116 120.570 0.126 0.000 2.460 375 I HA 0.293 4.469 4.170 0.010 0.000 0.298 375 I C 0.399 176.561 176.117 0.076 0.000 0.989 375 I CA -0.540 60.812 61.300 0.086 0.000 1.173 375 I CB 1.792 39.854 38.000 0.102 0.000 1.338 375 I HN 0.532 nan 8.210 nan 0.000 0.456 376 E N 5.255 125.476 120.200 0.036 0.000 2.152 376 E HA 0.124 4.481 4.350 0.010 0.000 0.285 376 E C 0.568 177.195 176.600 0.046 0.000 1.043 376 E CA -0.118 56.296 56.400 0.023 0.000 0.839 376 E CB 1.103 30.794 29.700 -0.014 0.000 1.069 376 E HN 0.509 nan 8.360 nan 0.000 0.399 377 Q N 3.030 122.866 119.800 0.061 0.000 2.135 377 Q HA -0.186 4.160 4.340 0.010 0.000 0.204 377 Q C 1.406 177.435 176.000 0.047 0.000 0.981 377 Q CA 1.331 57.171 55.803 0.063 0.000 0.856 377 Q CB 0.110 28.891 28.738 0.072 0.000 0.902 377 Q HN 0.511 nan 8.270 nan 0.000 0.425 378 N N -0.019 118.703 118.700 0.036 0.000 2.039 378 N HA -0.129 4.617 4.740 0.010 0.000 0.193 378 N C 2.014 177.536 175.510 0.021 0.000 1.044 378 N CA 2.188 55.253 53.050 0.026 0.000 0.847 378 N CB -0.396 38.101 38.487 0.017 0.000 1.030 378 N HN 0.416 nan 8.380 nan 0.000 0.422 379 T N -2.154 112.409 114.554 0.015 0.000 3.037 379 T HA 0.160 4.516 4.350 0.010 0.000 0.251 379 T C 0.552 175.270 174.700 0.031 0.000 1.079 379 T CA 0.153 62.258 62.100 0.008 0.000 1.067 379 T CB 0.380 69.238 68.868 -0.017 0.000 0.948 379 T HN -0.042 nan 8.240 nan 0.000 0.496 380 K N 0.255 120.684 120.400 0.049 0.000 3.391 380 K HA -0.085 4.241 4.320 0.010 0.000 0.307 380 K C 0.273 176.926 176.600 0.088 0.000 1.304 380 K CA 0.825 57.167 56.287 0.091 0.000 0.904 380 K CB -2.613 29.968 32.500 0.135 0.000 1.293 380 K HN 0.798 nan 8.250 nan 0.000 0.470 381 A N 1.953 124.788 122.820 0.026 0.000 2.354 381 A HA 0.484 4.811 4.320 0.010 0.000 0.269 381 A C -2.004 175.568 177.584 -0.020 0.000 1.109 381 A CA -1.036 50.993 52.037 -0.014 0.000 0.800 381 A CB 0.259 19.236 19.000 -0.039 0.000 1.045 381 A HN -0.026 nan 8.150 nan 0.000 0.489 382 P HA 0.208 nan 4.420 nan 0.000 0.286 382 P C 0.349 177.577 177.300 -0.121 0.000 1.321 382 P CA -0.125 62.930 63.100 -0.075 0.000 0.790 382 P CB 0.878 32.493 31.700 -0.142 0.000 0.897 383 L N 2.620 123.768 121.223 -0.125 0.000 2.179 383 L HA 0.093 4.439 4.340 0.010 0.000 0.208 383 L C 0.573 177.126 176.870 -0.528 0.000 1.096 383 L CA 1.414 56.077 54.840 -0.295 0.000 0.779 383 L CB -0.309 41.593 42.059 -0.262 0.000 0.922 383 L HN 0.262 nan 8.230 nan 0.000 0.443 384 F N -1.464 118.402 119.950 -0.140 0.000 2.631 384 F HA 0.557 5.090 4.527 0.011 0.000 0.308 384 F C -0.303 175.299 175.800 -0.330 0.000 1.097 384 F CA -0.682 57.209 58.000 -0.181 0.000 0.952 384 F CB 2.018 41.026 39.000 0.012 0.000 1.307 384 F HN -0.319 nan 8.300 nan 0.000 0.450 385 M N 1.650 121.013 119.600 -0.395 0.000 2.371 385 M HA 0.804 5.290 4.480 0.010 0.000 0.287 385 M C -1.156 174.755 176.300 -0.648 0.000 1.149 385 M CA -0.001 54.941 55.300 -0.595 0.000 0.929 385 M CB 2.369 34.556 32.600 -0.689 0.000 1.683 385 M HN 0.764 nan 8.290 nan 0.000 0.470 386 G N 2.666 110.953 108.800 -0.856 0.000 2.600 386 G HA2 0.671 4.637 3.960 0.010 0.000 0.293 386 G HA3 0.671 4.637 3.960 0.010 0.000 0.293 386 G C -2.401 172.280 174.900 -0.364 0.000 1.408 386 G CA -0.883 43.864 45.100 -0.588 0.000 0.782 386 G HN 0.798 nan 8.290 nan 0.000 0.482 387 R N -0.400 120.154 120.500 0.091 0.000 2.564 387 R HA 0.604 4.950 4.340 0.010 0.000 0.284 387 R C -1.820 174.574 176.300 0.157 0.000 1.031 387 R CA -0.534 55.684 56.100 0.196 0.000 0.904 387 R CB 2.378 32.837 30.300 0.267 0.000 1.199 387 R HN 0.407 nan 8.270 nan 0.000 0.443 388 V N 5.416 125.304 119.914 -0.044 0.000 2.334 388 V HA 0.239 4.366 4.120 0.010 0.000 0.281 388 V C 0.560 176.614 176.094 -0.066 0.000 1.016 388 V CA -0.339 61.872 62.300 -0.149 0.000 0.832 388 V CB 1.484 33.037 31.823 -0.449 0.000 0.999 388 V HN 0.730 nan 8.190 nan 0.000 0.439 389 V N 3.220 123.150 119.914 0.027 0.000 2.908 389 V HA 0.274 4.400 4.120 0.010 0.000 0.240 389 V C 0.631 176.788 176.094 0.106 0.000 1.117 389 V CA 0.555 62.934 62.300 0.131 0.000 1.133 389 V CB 0.290 32.179 31.823 0.110 0.000 0.857 389 V HN 0.804 nan 8.190 nan 0.000 0.478 390 N N 0.140 118.809 118.700 -0.051 0.000 2.540 390 N HA 0.299 5.045 4.740 0.010 0.000 0.275 390 N C -2.534 172.831 175.510 -0.243 0.000 1.053 390 N CA -1.531 51.432 53.050 -0.146 0.000 0.876 390 N CB 2.480 40.944 38.487 -0.039 0.000 1.284 390 N HN -0.023 nan 8.380 nan 0.000 0.518 391 P HA 0.014 nan 4.420 nan 0.000 0.233 391 P C 1.007 178.203 177.300 -0.174 0.000 1.167 391 P CA 1.028 63.931 63.100 -0.329 0.000 0.770 391 P CB 0.319 31.729 31.700 -0.483 0.000 0.837 392 T N -6.580 107.886 114.554 -0.147 0.000 3.044 392 T HA 0.227 4.583 4.350 0.010 0.000 0.250 392 T C 1.082 175.750 174.700 -0.053 0.000 1.081 392 T CA 0.175 62.226 62.100 -0.081 0.000 1.040 392 T CB -0.702 68.128 68.868 -0.063 0.000 0.962 392 T HN 0.104 nan 8.240 nan 0.000 0.506 393 Q N 0.000 119.768 119.800 -0.053 0.000 2.315 393 Q HA 0.000 4.346 4.340 0.010 0.000 0.214 393 Q CA 0.000 55.786 55.803 -0.029 0.000 1.022 393 Q CB 0.000 28.727 28.738 -0.019 0.000 1.108 393 Q HN 0.000 nan 8.270 nan 0.000 0.481