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 3e70_1_C DATA FIRST_RESID 1 DATA SEQUENCE MFGKLREKLK SFVKRVEEEV EKEEEEVXXX XXXXXILTVE IKEKDVDKAL DATA SEQUENCE DELEIDLLEA DVALEVVDAL REKIKQKLVG KKVRIGXXXG KIIEEAVKEA DATA SEQUENCE VSEILETSRR IDLIEEIRKA EKPYVIMFVG FNGSGKTTTI AKLANWLKNH DATA SEQUENCE GFSVVIAASD TFRAGAIEQL EEHAKRIGVK VIKHSYGADP AAVAYDAIQH DATA SEQUENCE AKARGIDVVL IDTAGRSETN RNLMDEMKKI ARVTKPNLVI FVGDALAGNA DATA SEQUENCE IVEQARQFNE AVKIDGIILT KLDADARGGA ALSISYVIDA PILFVGVGQG DATA SEQUENCE YDDLRPFEKE WFLERIFG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.126 176.300 -0.290 0.000 1.140 1 M CA 0.000 55.114 55.300 -0.309 0.000 0.988 1 M CB 0.000 32.300 32.600 -0.501 0.000 1.302 2 F N 1.363 121.251 119.950 -0.103 0.000 3.093 2 F HA -0.211 4.326 4.527 0.016 0.000 0.283 2 F C 1.325 177.038 175.800 -0.145 0.000 0.848 2 F CA 1.540 59.456 58.000 -0.141 0.000 1.059 2 F CB -2.384 36.447 39.000 -0.282 0.000 1.191 2 F HN 0.886 nan 8.300 nan 0.000 0.514 3 G N -0.111 108.712 108.800 0.039 0.000 2.529 3 G HA2 -0.239 3.731 3.960 0.016 0.000 0.219 3 G HA3 -0.239 3.731 3.960 0.016 0.000 0.219 3 G C 1.726 176.623 174.900 -0.004 0.000 1.177 3 G CA 2.613 47.708 45.100 -0.009 0.000 0.773 3 G HN 0.725 nan 8.290 nan 0.000 0.573 4 K N 0.213 120.624 120.400 0.017 0.000 2.032 4 K HA 0.074 4.404 4.320 0.016 0.000 0.209 4 K C 2.434 179.027 176.600 -0.011 0.000 1.048 4 K CA 1.702 57.994 56.287 0.008 0.000 0.927 4 K CB -1.011 31.501 32.500 0.020 0.000 0.712 4 K HN 0.286 nan 8.250 nan 0.000 0.441 5 L N 0.988 122.200 121.223 -0.019 0.000 1.989 5 L HA -0.103 4.247 4.340 0.016 0.000 0.211 5 L C 2.602 179.409 176.870 -0.106 0.000 1.071 5 L CA 2.464 57.264 54.840 -0.067 0.000 0.749 5 L CB -0.798 41.197 42.059 -0.107 0.000 0.890 5 L HN 0.539 nan 8.230 nan 0.000 0.431 6 R N -0.827 119.596 120.500 -0.129 0.000 2.096 6 R HA -0.183 4.167 4.340 0.016 0.000 0.240 6 R C 2.062 178.314 176.300 -0.079 0.000 1.139 6 R CA 1.757 57.756 56.100 -0.169 0.000 0.952 6 R CB -0.095 30.113 30.300 -0.153 0.000 0.854 6 R HN 0.435 nan 8.270 nan 0.000 0.436 7 E N 0.294 120.470 120.200 -0.040 0.000 2.152 7 E HA -0.120 4.239 4.350 0.016 0.000 0.192 7 E C 1.844 178.453 176.600 0.015 0.000 0.983 7 E CA 0.784 57.180 56.400 -0.007 0.000 0.818 7 E CB 0.036 29.734 29.700 -0.004 0.000 0.758 7 E HN 0.274 nan 8.360 nan 0.000 0.467 8 K N 0.646 121.051 120.400 0.008 0.000 2.155 8 K HA 0.009 4.338 4.320 0.016 0.000 0.203 8 K C 2.339 178.980 176.600 0.068 0.000 1.052 8 K CA 0.434 56.739 56.287 0.031 0.000 0.948 8 K CB -0.199 32.309 32.500 0.012 0.000 0.728 8 K HN 0.187 nan 8.250 nan 0.000 0.448 9 L N 0.973 122.223 121.223 0.045 0.000 2.109 9 L HA -0.123 4.227 4.340 0.016 0.000 0.207 9 L C 2.355 179.343 176.870 0.196 0.000 1.086 9 L CA 0.999 55.906 54.840 0.111 0.000 0.760 9 L CB -0.330 41.763 42.059 0.057 0.000 0.910 9 L HN 0.045 nan 8.230 nan 0.000 0.437 10 K N -0.343 120.130 120.400 0.122 0.000 2.097 10 K HA -0.132 4.198 4.320 0.016 0.000 0.205 10 K C 2.359 179.022 176.600 0.105 0.000 1.050 10 K CA 1.378 57.736 56.287 0.119 0.000 0.938 10 K CB -0.324 32.216 32.500 0.068 0.000 0.718 10 K HN 0.164 nan 8.250 nan 0.000 0.442 11 S N 0.834 116.593 115.700 0.099 0.000 2.356 11 S HA -0.163 4.317 4.470 0.016 0.000 0.223 11 S C 1.859 176.523 174.600 0.106 0.000 1.032 11 S CA 1.018 59.267 58.200 0.083 0.000 1.005 11 S CB -0.333 62.912 63.200 0.075 0.000 0.867 11 S HN 0.344 nan 8.310 nan 0.000 0.449 12 F N 2.109 122.073 119.950 0.023 0.000 2.134 12 F HA -0.069 4.468 4.527 0.017 0.000 0.299 12 F C 1.958 177.775 175.800 0.027 0.000 1.097 12 F CA 1.594 59.608 58.000 0.024 0.000 1.264 12 F CB -0.628 38.390 39.000 0.029 0.000 1.001 12 F HN 0.068 nan 8.300 nan 0.000 0.479 13 V N 1.214 121.161 119.914 0.055 0.000 2.214 13 V HA -0.360 3.769 4.120 0.016 0.000 0.245 13 V C 2.405 178.417 176.094 -0.138 0.000 1.047 13 V CA 2.521 64.788 62.300 -0.055 0.000 0.998 13 V CB -0.876 31.005 31.823 0.097 0.000 0.633 13 V HN 0.267 nan 8.190 nan 0.000 0.446 14 K N -0.480 119.887 120.400 -0.055 0.000 2.228 14 K HA -0.234 4.096 4.320 0.016 0.000 0.205 14 K C 2.338 178.881 176.600 -0.095 0.000 1.045 14 K CA 1.578 57.831 56.287 -0.056 0.000 0.931 14 K CB -0.266 32.222 32.500 -0.020 0.000 0.727 14 K HN 0.395 nan 8.250 nan 0.000 0.458 15 R N 0.192 120.608 120.500 -0.140 0.000 2.062 15 R HA -0.057 4.293 4.340 0.016 0.000 0.229 15 R C 2.287 178.464 176.300 -0.205 0.000 1.128 15 R CA 0.983 56.993 56.100 -0.151 0.000 0.960 15 R CB -0.197 30.024 30.300 -0.131 0.000 0.855 15 R HN -0.017 nan 8.270 nan 0.000 0.432 16 V N 1.133 120.835 119.914 -0.353 0.000 2.515 16 V HA -0.209 3.920 4.120 0.016 0.000 0.250 16 V C 2.180 178.170 176.094 -0.172 0.000 1.058 16 V CA 1.674 63.792 62.300 -0.303 0.000 1.064 16 V CB -0.410 31.146 31.823 -0.446 0.000 0.675 16 V HN 0.385 nan 8.190 nan 0.000 0.461 17 E N 0.076 120.185 120.200 -0.151 0.000 2.153 17 E HA -0.250 4.109 4.350 0.016 0.000 0.194 17 E C 2.143 178.703 176.600 -0.067 0.000 0.988 17 E CA 1.369 57.717 56.400 -0.088 0.000 0.811 17 E CB 0.039 29.698 29.700 -0.067 0.000 0.746 17 E HN 0.715 nan 8.360 nan 0.000 0.466 18 E N 0.055 120.212 120.200 -0.071 0.000 2.072 18 E HA -0.139 4.221 4.350 0.016 0.000 0.190 18 E C 1.839 178.411 176.600 -0.047 0.000 0.982 18 E CA 0.905 57.275 56.400 -0.051 0.000 0.803 18 E CB 0.116 29.788 29.700 -0.047 0.000 0.755 18 E HN 0.264 nan 8.360 nan 0.000 0.453 19 E N 0.442 120.607 120.200 -0.058 0.000 2.427 19 E HA -0.068 4.292 4.350 0.016 0.000 0.196 19 E C 2.106 178.683 176.600 -0.039 0.000 1.028 19 E CA 0.436 56.809 56.400 -0.045 0.000 0.864 19 E CB 0.321 29.993 29.700 -0.046 0.000 0.813 19 E HN 0.161 nan 8.360 nan 0.000 0.514 20 V N 1.311 121.199 119.914 -0.044 0.000 2.346 20 V HA -0.166 3.964 4.120 0.016 0.000 0.244 20 V C 2.368 178.446 176.094 -0.026 0.000 1.037 20 V CA 1.253 63.533 62.300 -0.033 0.000 1.029 20 V CB -0.448 31.354 31.823 -0.035 0.000 0.663 20 V HN 0.175 nan 8.190 nan 0.000 0.454 21 E N 0.486 120.669 120.200 -0.028 0.000 2.136 21 E HA -0.354 4.006 4.350 0.016 0.000 0.202 21 E C 2.184 178.773 176.600 -0.018 0.000 1.019 21 E CA 1.846 58.232 56.400 -0.022 0.000 0.819 21 E CB -0.038 29.648 29.700 -0.023 0.000 0.739 21 E HN 0.448 nan 8.360 nan 0.000 0.458 22 K N 0.331 120.719 120.400 -0.020 0.000 2.147 22 K HA -0.180 4.150 4.320 0.016 0.000 0.205 22 K C 1.904 178.497 176.600 -0.013 0.000 1.049 22 K CA 1.330 57.608 56.287 -0.016 0.000 0.936 22 K CB -0.032 32.458 32.500 -0.017 0.000 0.722 22 K HN 0.016 nan 8.250 nan 0.000 0.446 23 E N 0.446 120.637 120.200 -0.014 0.000 2.086 23 E HA -0.114 4.246 4.350 0.016 0.000 0.190 23 E C 1.663 178.257 176.600 -0.010 0.000 0.975 23 E CA 0.983 57.376 56.400 -0.011 0.000 0.813 23 E CB 0.029 29.722 29.700 -0.011 0.000 0.768 23 E HN 0.281 nan 8.360 nan 0.000 0.457 24 E N 0.229 120.423 120.200 -0.011 0.000 2.147 24 E HA -0.312 4.048 4.350 0.016 0.000 0.199 24 E C 1.745 178.340 176.600 -0.009 0.000 1.005 24 E CA 1.612 58.007 56.400 -0.010 0.000 0.810 24 E CB 0.008 29.701 29.700 -0.011 0.000 0.736 24 E HN 0.330 nan 8.360 nan 0.000 0.460 25 E N 0.177 120.372 120.200 -0.009 0.000 2.008 25 E HA -0.108 4.251 4.350 0.016 0.000 0.191 25 E C 1.351 177.947 176.600 -0.007 0.000 0.986 25 E CA 0.597 56.992 56.400 -0.008 0.000 0.807 25 E CB 0.078 29.773 29.700 -0.009 0.000 0.766 25 E HN 0.189 nan 8.360 nan 0.000 0.450 26 E N 0.111 120.307 120.200 -0.007 0.000 2.494 26 E HA -0.117 4.243 4.350 0.016 0.000 0.209 26 E C 0.144 176.741 176.600 -0.005 0.000 1.185 26 E CA 0.238 56.635 56.400 -0.006 0.000 0.940 26 E CB -0.206 29.491 29.700 -0.005 0.000 0.902 26 E HN 0.178 nan 8.360 nan 0.000 0.577 37 L N 2.031 123.252 121.223 -0.003 0.000 2.513 37 L HA 0.299 4.649 4.340 0.016 0.000 0.222 37 L C 1.443 178.311 176.870 -0.004 0.000 1.096 37 L CA 1.595 56.433 54.840 -0.003 0.000 0.857 37 L CB 0.754 42.811 42.059 -0.002 0.000 1.026 37 L HN 0.916 nan 8.230 nan 0.000 0.469 38 T N -3.734 110.818 114.554 -0.003 0.000 2.901 38 T HA 0.791 5.151 4.350 0.016 0.000 0.293 38 T C -0.539 174.158 174.700 -0.004 0.000 1.084 38 T CA -0.491 61.607 62.100 -0.004 0.000 1.008 38 T CB 2.070 70.936 68.868 -0.003 0.000 1.170 38 T HN -0.211 nan 8.240 nan 0.000 0.509 39 V N 0.281 120.192 119.914 -0.005 0.000 2.789 39 V HA 0.892 5.022 4.120 0.016 0.000 0.311 39 V C -0.941 175.150 176.094 -0.006 0.000 1.073 39 V CA -1.516 60.780 62.300 -0.006 0.000 0.921 39 V CB 2.000 33.818 31.823 -0.009 0.000 1.009 39 V HN 0.930 nan 8.190 nan 0.000 0.426 40 E N 3.907 124.104 120.200 -0.005 0.000 2.179 40 E HA 0.716 5.075 4.350 0.016 0.000 0.275 40 E C -0.801 175.797 176.600 -0.005 0.000 0.945 40 E CA -0.471 55.927 56.400 -0.003 0.000 0.792 40 E CB 2.293 31.993 29.700 -0.001 0.000 1.125 40 E HN 0.659 nan 8.360 nan 0.000 0.397 41 I N 2.976 123.544 120.570 -0.003 0.000 2.496 41 I HA 0.123 4.302 4.170 0.016 0.000 0.285 41 I C 0.445 176.564 176.117 0.002 0.000 1.080 41 I CA -0.024 61.274 61.300 -0.004 0.000 1.404 41 I CB 0.432 38.432 38.000 -0.000 0.000 1.403 41 I HN 0.276 nan 8.210 nan 0.000 0.539 42 K N 4.803 125.203 120.400 0.000 0.000 2.258 42 K HA 0.348 4.678 4.320 0.016 0.000 0.236 42 K C 0.552 177.158 176.600 0.011 0.000 1.008 42 K CA -0.832 55.458 56.287 0.005 0.000 0.869 42 K CB 1.711 34.212 32.500 0.002 0.000 1.171 42 K HN 0.454 nan 8.250 nan 0.000 0.447 43 E N 1.467 121.676 120.200 0.015 0.000 2.007 43 E HA -0.280 4.080 4.350 0.016 0.000 0.194 43 E C 2.336 178.948 176.600 0.020 0.000 0.999 43 E CA 2.080 58.493 56.400 0.022 0.000 0.811 43 E CB -0.191 29.520 29.700 0.019 0.000 0.762 43 E HN 0.630 nan 8.360 nan 0.000 0.450 44 K N 1.720 122.127 120.400 0.012 0.000 2.127 44 K HA -0.305 4.025 4.320 0.016 0.000 0.212 44 K C 1.582 178.185 176.600 0.005 0.000 1.050 44 K CA 2.413 58.706 56.287 0.009 0.000 0.929 44 K CB -1.367 31.135 32.500 0.004 0.000 0.715 44 K HN 0.157 nan 8.250 nan 0.000 0.457 45 D N 0.214 120.613 120.400 -0.002 0.000 2.087 45 D HA -0.155 4.495 4.640 0.016 0.000 0.192 45 D C 2.221 178.512 176.300 -0.015 0.000 0.993 45 D CA 2.639 56.628 54.000 -0.019 0.000 0.828 45 D CB -0.785 39.997 40.800 -0.030 0.000 0.968 45 D HN 0.535 nan 8.370 nan 0.000 0.448 46 V N 0.223 120.147 119.914 0.016 0.000 2.239 46 V HA -0.179 3.951 4.120 0.016 0.000 0.242 46 V C 1.778 177.935 176.094 0.105 0.000 1.038 46 V CA 1.877 64.221 62.300 0.073 0.000 1.002 46 V CB -0.882 31.013 31.823 0.120 0.000 0.641 46 V HN -0.102 nan 8.190 nan 0.000 0.449 47 D N 0.515 120.960 120.400 0.075 0.000 2.242 47 D HA -0.294 4.356 4.640 0.016 0.000 0.190 47 D C 2.061 178.402 176.300 0.068 0.000 1.012 47 D CA 2.516 56.555 54.000 0.065 0.000 0.875 47 D CB -0.341 40.483 40.800 0.040 0.000 0.922 47 D HN 0.565 nan 8.370 nan 0.000 0.448 48 K N 0.646 121.078 120.400 0.053 0.000 2.031 48 K HA -0.025 4.304 4.320 0.016 0.000 0.205 48 K C 2.130 178.774 176.600 0.073 0.000 1.049 48 K CA 1.075 57.390 56.287 0.047 0.000 0.939 48 K CB -0.125 32.389 32.500 0.023 0.000 0.717 48 K HN 0.057 nan 8.250 nan 0.000 0.438 49 A N 1.609 124.479 122.820 0.083 0.000 1.933 49 A HA -0.116 4.214 4.320 0.016 0.000 0.218 49 A C 2.237 180.022 177.584 0.334 0.000 1.175 49 A CA 1.108 53.228 52.037 0.139 0.000 0.628 49 A CB -0.514 18.454 19.000 -0.053 0.000 0.814 49 A HN 0.294 nan 8.150 nan 0.000 0.444 50 L N -0.804 120.612 121.223 0.322 0.000 2.046 50 L HA -0.203 4.147 4.340 0.016 0.000 0.208 50 L C 2.191 179.118 176.870 0.094 0.000 1.077 50 L CA 1.616 56.579 54.840 0.206 0.000 0.747 50 L CB -0.654 41.486 42.059 0.136 0.000 0.896 50 L HN 0.290 nan 8.230 nan 0.000 0.432 51 D N -0.303 120.146 120.400 0.082 0.000 2.123 51 D HA -0.182 4.468 4.640 0.016 0.000 0.196 51 D C 2.248 178.576 176.300 0.047 0.000 0.992 51 D CA 0.926 54.954 54.000 0.048 0.000 0.833 51 D CB 0.056 40.879 40.800 0.040 0.000 0.954 51 D HN 0.196 nan 8.370 nan 0.000 0.455 52 E N -0.069 120.174 120.200 0.071 0.000 2.072 52 E HA -0.138 4.222 4.350 0.016 0.000 0.191 52 E C 2.156 178.794 176.600 0.064 0.000 0.985 52 E CA 0.266 56.706 56.400 0.066 0.000 0.801 52 E CB -0.335 29.414 29.700 0.080 0.000 0.750 52 E HN 0.232 nan 8.360 nan 0.000 0.452 53 L N 2.054 123.330 121.223 0.088 0.000 2.042 53 L HA -0.194 4.156 4.340 0.016 0.000 0.210 53 L C 2.013 178.873 176.870 -0.017 0.000 1.076 53 L CA 1.812 56.672 54.840 0.032 0.000 0.749 53 L CB -0.459 41.564 42.059 -0.060 0.000 0.893 53 L HN 0.053 nan 8.230 nan 0.000 0.432 54 E N -0.360 119.829 120.200 -0.019 0.000 2.065 54 E HA -0.273 4.087 4.350 0.016 0.000 0.201 54 E C 2.139 178.730 176.600 -0.016 0.000 1.016 54 E CA 1.794 58.178 56.400 -0.026 0.000 0.818 54 E CB -0.256 29.436 29.700 -0.014 0.000 0.749 54 E HN 0.457 nan 8.360 nan 0.000 0.453 55 I N 1.698 122.267 120.570 -0.001 0.000 2.315 55 I HA -0.198 3.982 4.170 0.016 0.000 0.248 55 I C 1.860 177.978 176.117 0.003 0.000 1.117 55 I CA 1.226 62.527 61.300 0.003 0.000 1.404 55 I CB -1.167 36.839 38.000 0.010 0.000 1.071 55 I HN 0.016 nan 8.210 nan 0.000 0.419 56 D N 0.950 121.355 120.400 0.007 0.000 2.097 56 D HA -0.123 4.527 4.640 0.016 0.000 0.195 56 D C 2.474 178.770 176.300 -0.006 0.000 0.989 56 D CA 1.084 55.089 54.000 0.007 0.000 0.827 56 D CB -0.250 40.562 40.800 0.020 0.000 0.966 56 D HN 0.257 nan 8.370 nan 0.000 0.456 57 L N 0.287 121.498 121.223 -0.019 0.000 2.056 57 L HA -0.092 4.258 4.340 0.016 0.000 0.207 57 L C 2.471 179.326 176.870 -0.024 0.000 1.078 57 L CA 0.529 55.350 54.840 -0.031 0.000 0.749 57 L CB -0.286 41.740 42.059 -0.054 0.000 0.901 57 L HN 0.036 nan 8.230 nan 0.000 0.433 58 L N -0.322 120.889 121.223 -0.020 0.000 2.456 58 L HA -0.153 4.197 4.340 0.016 0.000 0.224 58 L C 2.507 179.373 176.870 -0.007 0.000 1.148 58 L CA 0.717 55.548 54.840 -0.015 0.000 0.825 58 L CB -0.277 41.774 42.059 -0.013 0.000 0.937 58 L HN 0.355 nan 8.230 nan 0.000 0.450 59 E N 0.210 120.408 120.200 -0.004 0.000 2.364 59 E HA -0.017 4.343 4.350 0.016 0.000 0.196 59 E C 1.773 178.375 176.600 0.004 0.000 0.990 59 E CA 0.694 57.095 56.400 0.002 0.000 0.886 59 E CB 0.460 30.162 29.700 0.004 0.000 0.866 59 E HN 0.358 nan 8.360 nan 0.000 0.493 60 A N 0.684 123.504 122.820 -0.000 0.000 2.251 60 A HA 0.187 4.517 4.320 0.016 0.000 0.209 60 A C 1.043 178.630 177.584 0.005 0.000 1.187 60 A CA 1.442 53.481 52.037 0.003 0.000 0.823 60 A CB -0.614 18.383 19.000 -0.006 0.000 0.846 60 A HN 0.368 nan 8.150 nan 0.000 0.486 61 D N -2.318 118.083 120.400 0.002 0.000 3.102 61 D HA -0.095 4.555 4.640 0.016 0.000 0.210 61 D C 0.137 176.434 176.300 -0.005 0.000 1.077 61 D CA 0.623 54.626 54.000 0.005 0.000 0.969 61 D CB -2.607 38.204 40.800 0.018 0.000 1.084 61 D HN 0.591 nan 8.370 nan 0.000 0.432 62 V N 0.348 120.251 119.914 -0.018 0.000 2.572 62 V HA 0.608 4.738 4.120 0.016 0.000 0.291 62 V C 1.614 177.689 176.094 -0.032 0.000 1.039 62 V CA -0.079 62.201 62.300 -0.033 0.000 1.055 62 V CB 0.841 32.633 31.823 -0.052 0.000 0.969 62 V HN 1.391 nan 8.190 nan 0.000 0.482 63 A N 4.938 127.740 122.820 -0.030 0.000 2.531 63 A HA 0.264 4.594 4.320 0.016 0.000 0.236 63 A C 1.259 178.824 177.584 -0.032 0.000 1.062 63 A CA -0.161 51.863 52.037 -0.021 0.000 0.760 63 A CB -0.047 18.949 19.000 -0.007 0.000 0.995 63 A HN 0.918 nan 8.150 nan 0.000 0.501 64 L N 1.074 122.285 121.223 -0.020 0.000 1.997 64 L HA -0.307 4.043 4.340 0.016 0.000 0.216 64 L C 2.765 179.617 176.870 -0.030 0.000 1.074 64 L CA 2.474 57.301 54.840 -0.023 0.000 0.763 64 L CB -0.621 41.431 42.059 -0.011 0.000 0.890 64 L HN 0.998 nan 8.230 nan 0.000 0.434 65 E N -0.589 119.606 120.200 -0.008 0.000 2.118 65 E HA -0.202 4.158 4.350 0.016 0.000 0.195 65 E C 2.053 178.600 176.600 -0.089 0.000 0.992 65 E CA 1.660 58.065 56.400 0.009 0.000 0.804 65 E CB -0.519 29.240 29.700 0.098 0.000 0.741 65 E HN 0.365 nan 8.360 nan 0.000 0.458 66 V N 2.235 122.057 119.914 -0.153 0.000 2.453 66 V HA -0.208 3.922 4.120 0.016 0.000 0.247 66 V C 2.712 178.657 176.094 -0.248 0.000 1.048 66 V CA 1.484 63.578 62.300 -0.343 0.000 1.049 66 V CB -0.136 31.521 31.823 -0.277 0.000 0.672 66 V HN 0.431 nan 8.190 nan 0.000 0.457 67 V N -1.439 118.387 119.914 -0.147 0.000 2.407 67 V HA -0.215 3.915 4.120 0.016 0.000 0.248 67 V C 2.049 178.075 176.094 -0.113 0.000 1.055 67 V CA 2.324 64.552 62.300 -0.120 0.000 1.049 67 V CB -0.824 30.951 31.823 -0.080 0.000 0.662 67 V HN 0.437 nan 8.190 nan 0.000 0.455 68 D N 1.081 121.424 120.400 -0.095 0.000 2.178 68 D HA 0.017 4.667 4.640 0.016 0.000 0.202 68 D C 2.279 178.530 176.300 -0.081 0.000 0.974 68 D CA 1.775 55.734 54.000 -0.068 0.000 0.841 68 D CB -0.142 40.637 40.800 -0.035 0.000 0.953 68 D HN 0.609 nan 8.370 nan 0.000 0.478 69 A N 0.673 123.410 122.820 -0.138 0.000 1.872 69 A HA -0.053 4.277 4.320 0.016 0.000 0.214 69 A C 2.349 179.848 177.584 -0.142 0.000 1.187 69 A CA 0.562 52.510 52.037 -0.149 0.000 0.614 69 A CB -0.743 18.059 19.000 -0.330 0.000 0.826 69 A HN 0.174 nan 8.150 nan 0.000 0.442 70 L N -0.884 120.231 121.223 -0.181 0.000 2.042 70 L HA -0.217 4.133 4.340 0.016 0.000 0.210 70 L C 2.868 179.662 176.870 -0.127 0.000 1.076 70 L CA 1.806 56.558 54.840 -0.147 0.000 0.749 70 L CB -0.380 41.584 42.059 -0.159 0.000 0.893 70 L HN 0.485 nan 8.230 nan 0.000 0.432 71 R N -0.181 120.246 120.500 -0.121 0.000 2.081 71 R HA -0.173 4.177 4.340 0.016 0.000 0.235 71 R C 2.150 178.415 176.300 -0.058 0.000 1.131 71 R CA 1.380 57.419 56.100 -0.101 0.000 0.960 71 R CB -0.012 30.243 30.300 -0.076 0.000 0.856 71 R HN 0.384 nan 8.270 nan 0.000 0.436 72 E N 0.694 120.867 120.200 -0.045 0.000 2.031 72 E HA -0.205 4.154 4.350 0.016 0.000 0.193 72 E C 1.969 178.561 176.600 -0.013 0.000 0.994 72 E CA 1.386 57.774 56.400 -0.019 0.000 0.800 72 E CB -0.086 29.608 29.700 -0.010 0.000 0.752 72 E HN 0.383 nan 8.360 nan 0.000 0.447 73 K N 0.389 120.775 120.400 -0.023 0.000 2.148 73 K HA -0.029 4.300 4.320 0.016 0.000 0.204 73 K C 2.289 178.884 176.600 -0.007 0.000 1.050 73 K CA 0.713 56.994 56.287 -0.011 0.000 0.942 73 K CB -0.072 32.420 32.500 -0.013 0.000 0.724 73 K HN 0.094 nan 8.250 nan 0.000 0.446 74 I N 1.442 121.995 120.570 -0.028 0.000 2.252 74 I HA -0.267 3.913 4.170 0.016 0.000 0.245 74 I C 2.856 178.999 176.117 0.044 0.000 1.102 74 I CA 1.430 62.724 61.300 -0.011 0.000 1.385 74 I CB -0.425 37.507 38.000 -0.112 0.000 1.064 74 I HN 0.179 nan 8.210 nan 0.000 0.414 75 K N 0.293 120.712 120.400 0.032 0.000 2.026 75 K HA -0.225 4.105 4.320 0.016 0.000 0.208 75 K C 2.043 178.669 176.600 0.043 0.000 1.048 75 K CA 1.556 57.876 56.287 0.055 0.000 0.929 75 K CB -1.120 31.403 32.500 0.038 0.000 0.713 75 K HN 0.310 nan 8.250 nan 0.000 0.439 76 Q N 0.485 120.302 119.800 0.028 0.000 2.077 76 Q HA -0.198 4.152 4.340 0.016 0.000 0.206 76 Q C 1.961 177.977 176.000 0.026 0.000 0.989 76 Q CA 1.950 57.767 55.803 0.023 0.000 0.853 76 Q CB -0.078 28.670 28.738 0.017 0.000 0.907 76 Q HN 0.538 nan 8.270 nan 0.000 0.418 77 K N 0.063 120.480 120.400 0.029 0.000 2.211 77 K HA -0.037 4.292 4.320 0.016 0.000 0.203 77 K C 2.206 178.828 176.600 0.037 0.000 1.050 77 K CA 0.654 56.958 56.287 0.029 0.000 0.945 77 K CB 0.016 32.533 32.500 0.028 0.000 0.732 77 K HN 0.300 nan 8.250 nan 0.000 0.451 78 L N 0.405 121.660 121.223 0.053 0.000 2.269 78 L HA 0.045 4.395 4.340 0.016 0.000 0.200 78 L C 0.626 177.519 176.870 0.038 0.000 1.069 78 L CA -0.012 54.862 54.840 0.056 0.000 0.804 78 L CB 0.017 42.134 42.059 0.096 0.000 0.987 78 L HN -0.237 nan 8.230 nan 0.000 0.468 79 V N 1.564 121.501 119.914 0.039 0.000 2.458 79 V HA 0.197 4.327 4.120 0.016 0.000 0.287 79 V C 1.193 177.299 176.094 0.019 0.000 1.009 79 V CA 1.330 63.647 62.300 0.028 0.000 1.091 79 V CB -0.083 31.757 31.823 0.028 0.000 0.960 79 V HN 0.699 nan 8.190 nan 0.000 0.476 80 G N 3.986 112.794 108.800 0.014 0.000 2.284 80 G HA2 -0.202 3.768 3.960 0.016 0.000 0.216 80 G HA3 -0.202 3.768 3.960 0.016 0.000 0.216 80 G C 0.291 175.196 174.900 0.007 0.000 1.009 80 G CA -0.003 45.102 45.100 0.010 0.000 0.625 80 G HN 0.857 nan 8.290 nan 0.000 0.501 81 K N 1.749 122.154 120.400 0.009 0.000 2.416 81 K HA 0.506 4.836 4.320 0.016 0.000 0.283 81 K C -0.075 176.526 176.600 0.002 0.000 1.037 81 K CA -0.162 56.129 56.287 0.006 0.000 0.995 81 K CB 0.866 33.371 32.500 0.007 0.000 0.938 81 K HN 0.271 nan 8.250 nan 0.000 0.475 82 K N 2.260 122.660 120.400 0.001 0.000 2.218 82 K HA 0.201 4.531 4.320 0.016 0.000 0.276 82 K C 0.139 176.737 176.600 -0.003 0.000 1.022 82 K CA -0.800 55.486 56.287 -0.001 0.000 0.946 82 K CB 1.418 33.918 32.500 -0.001 0.000 1.000 82 K HN 0.622 nan 8.250 nan 0.000 0.468 83 V N -0.633 119.278 119.914 -0.005 0.000 3.158 83 V HA 0.582 4.712 4.120 0.016 0.000 0.315 83 V C -0.610 175.481 176.094 -0.006 0.000 1.148 83 V CA -1.333 60.964 62.300 -0.006 0.000 1.042 83 V CB 1.732 33.550 31.823 -0.009 0.000 1.101 83 V HN 0.677 nan 8.190 nan 0.000 0.448 84 R N 0.856 121.352 120.500 -0.007 0.000 2.460 84 R HA 0.661 5.011 4.340 0.016 0.000 0.303 84 R C -0.823 175.473 176.300 -0.007 0.000 0.968 84 R CA -0.675 55.421 56.100 -0.006 0.000 0.889 84 R CB 1.895 32.192 30.300 -0.005 0.000 1.123 84 R HN 0.687 nan 8.270 nan 0.000 0.455 85 I N 2.660 123.226 120.570 -0.007 0.000 2.416 85 I HA 0.265 4.445 4.170 0.016 0.000 0.288 85 I C 1.014 177.127 176.117 -0.006 0.000 1.051 85 I CA 0.644 61.940 61.300 -0.007 0.000 1.375 85 I CB 0.794 38.790 38.000 -0.007 0.000 1.407 85 I HN 0.889 nan 8.210 nan 0.000 0.516 91 K N 0.954 121.351 120.400 -0.005 0.000 2.127 91 K HA 0.069 4.399 4.320 0.016 0.000 0.208 91 K C 2.310 178.896 176.600 -0.023 0.000 1.047 91 K CA 2.027 58.305 56.287 -0.014 0.000 0.927 91 K CB -0.924 31.568 32.500 -0.013 0.000 0.716 91 K HN 0.476 nan 8.250 nan 0.000 0.450 92 I N 0.149 120.709 120.570 -0.016 0.000 2.233 92 I HA -0.170 4.010 4.170 0.016 0.000 0.243 92 I C 2.445 178.556 176.117 -0.010 0.000 1.093 92 I CA 0.986 62.277 61.300 -0.015 0.000 1.380 92 I CB -0.375 37.618 38.000 -0.011 0.000 1.067 92 I HN 0.214 nan 8.210 nan 0.000 0.413 93 I N 0.888 121.458 120.570 -0.001 0.000 2.226 93 I HA -0.288 3.892 4.170 0.016 0.000 0.245 93 I C 2.506 178.648 176.117 0.041 0.000 1.100 93 I CA 1.580 62.893 61.300 0.021 0.000 1.374 93 I CB -1.123 36.881 38.000 0.007 0.000 1.057 93 I HN 0.399 nan 8.210 nan 0.000 0.413 94 E N 1.167 121.377 120.200 0.017 0.000 2.204 94 E HA -0.237 4.123 4.350 0.016 0.000 0.195 94 E C 2.150 178.664 176.600 -0.142 0.000 0.990 94 E CA 1.604 57.994 56.400 -0.016 0.000 0.821 94 E CB 0.212 29.903 29.700 -0.016 0.000 0.750 94 E HN 0.597 nan 8.360 nan 0.000 0.477 95 E N 0.755 120.893 120.200 -0.104 0.000 2.031 95 E HA -0.170 4.190 4.350 0.016 0.000 0.193 95 E C 1.967 178.509 176.600 -0.096 0.000 0.994 95 E CA 1.529 57.856 56.400 -0.122 0.000 0.800 95 E CB -0.945 28.714 29.700 -0.069 0.000 0.752 95 E HN 0.462 nan 8.360 nan 0.000 0.447 96 A N 0.305 123.104 122.820 -0.034 0.000 1.902 96 A HA 0.006 4.336 4.320 0.016 0.000 0.217 96 A C 2.747 180.331 177.584 0.001 0.000 1.181 96 A CA 1.929 53.965 52.037 -0.003 0.000 0.623 96 A CB -0.610 18.412 19.000 0.036 0.000 0.818 96 A HN 0.471 nan 8.150 nan 0.000 0.443 97 V N 0.019 119.946 119.914 0.022 0.000 2.295 97 V HA -0.288 3.842 4.120 0.016 0.000 0.246 97 V C 2.510 178.613 176.094 0.016 0.000 1.049 97 V CA 2.457 64.790 62.300 0.056 0.000 1.024 97 V CB -0.708 31.216 31.823 0.168 0.000 0.648 97 V HN 0.651 nan 8.190 nan 0.000 0.447 98 K N -0.152 120.114 120.400 -0.223 0.000 2.044 98 K HA -0.238 4.091 4.320 0.016 0.000 0.210 98 K C 2.246 178.796 176.600 -0.082 0.000 1.049 98 K CA 1.881 57.940 56.287 -0.380 0.000 0.927 98 K CB -0.187 31.918 32.500 -0.658 0.000 0.713 98 K HN 0.502 nan 8.250 nan 0.000 0.443 99 E N -0.350 119.810 120.200 -0.067 0.000 2.038 99 E HA -0.244 4.115 4.350 0.016 0.000 0.195 99 E C 1.983 178.594 176.600 0.019 0.000 1.000 99 E CA 1.257 57.648 56.400 -0.015 0.000 0.803 99 E CB -0.185 29.507 29.700 -0.014 0.000 0.750 99 E HN 0.443 nan 8.360 nan 0.000 0.448 100 A N 0.869 123.700 122.820 0.020 0.000 1.883 100 A HA -0.188 4.141 4.320 0.016 0.000 0.217 100 A C 2.519 180.129 177.584 0.042 0.000 1.186 100 A CA 1.707 53.757 52.037 0.021 0.000 0.624 100 A CB -0.840 18.160 19.000 -0.000 0.000 0.822 100 A HN 0.154 nan 8.150 nan 0.000 0.444 101 V N -0.489 119.483 119.914 0.097 0.000 2.343 101 V HA -0.238 3.891 4.120 0.016 0.000 0.247 101 V C 2.770 178.940 176.094 0.126 0.000 1.051 101 V CA 2.284 64.671 62.300 0.145 0.000 1.036 101 V CB -0.974 31.041 31.823 0.320 0.000 0.654 101 V HN 0.570 nan 8.190 nan 0.000 0.451 102 S N -0.460 115.316 115.700 0.127 0.000 2.359 102 S HA -0.274 4.206 4.470 0.016 0.000 0.223 102 S C 1.961 176.605 174.600 0.073 0.000 1.039 102 S CA 2.028 60.289 58.200 0.101 0.000 1.042 102 S CB -0.322 62.923 63.200 0.074 0.000 0.915 102 S HN 0.726 nan 8.310 nan 0.000 0.439 103 E N -0.142 120.094 120.200 0.060 0.000 2.153 103 E HA -0.088 4.271 4.350 0.016 0.000 0.194 103 E C 1.859 178.510 176.600 0.086 0.000 0.988 103 E CA 0.795 57.232 56.400 0.061 0.000 0.811 103 E CB -0.150 29.580 29.700 0.049 0.000 0.746 103 E HN 0.396 nan 8.360 nan 0.000 0.466 104 I N 0.443 121.052 120.570 0.065 0.000 2.761 104 I HA -0.165 4.015 4.170 0.016 0.000 0.261 104 I C 1.535 177.719 176.117 0.111 0.000 1.198 104 I CA 0.534 61.879 61.300 0.075 0.000 1.482 104 I CB 0.326 38.272 38.000 -0.091 0.000 1.100 104 I HN 0.064 nan 8.210 nan 0.000 0.445 105 L N 0.557 121.816 121.223 0.059 0.000 2.558 105 L HA 0.178 4.528 4.340 0.016 0.000 0.225 105 L C 1.309 178.224 176.870 0.075 0.000 1.128 105 L CA 0.515 55.379 54.840 0.039 0.000 0.868 105 L CB -1.558 40.515 42.059 0.023 0.000 1.006 105 L HN 0.206 nan 8.230 nan 0.000 0.454 106 E N -0.269 119.978 120.200 0.079 0.000 2.373 106 E HA 0.455 4.815 4.350 0.016 0.000 0.267 106 E C 0.329 176.953 176.600 0.040 0.000 1.032 106 E CA 0.182 56.617 56.400 0.059 0.000 0.889 106 E CB -0.179 29.552 29.700 0.053 0.000 0.984 106 E HN 0.374 nan 8.360 nan 0.000 0.425 107 T N -1.310 113.253 114.554 0.014 0.000 2.924 107 T HA 0.488 4.848 4.350 0.016 0.000 0.291 107 T C 1.276 175.960 174.700 -0.027 0.000 1.045 107 T CA 0.010 62.098 62.100 -0.020 0.000 1.015 107 T CB 1.577 70.431 68.868 -0.024 0.000 1.103 107 T HN 0.314 nan 8.240 nan 0.000 0.496 108 S N 0.689 116.359 115.700 -0.050 0.000 2.393 108 S HA -0.107 4.373 4.470 0.016 0.000 0.235 108 S C 1.534 176.117 174.600 -0.028 0.000 1.061 108 S CA 2.206 60.379 58.200 -0.045 0.000 1.129 108 S CB -0.663 62.504 63.200 -0.056 0.000 1.011 108 S HN 1.097 nan 8.310 nan 0.000 0.436 109 R N 0.076 120.560 120.500 -0.027 0.000 2.828 109 R HA 0.838 5.188 4.340 0.016 0.000 0.264 109 R C -0.314 175.979 176.300 -0.012 0.000 1.022 109 R CA -0.077 56.012 56.100 -0.018 0.000 1.021 109 R CB 0.024 30.312 30.300 -0.020 0.000 1.163 109 R HN 0.564 nan 8.270 nan 0.000 0.494 110 R N 0.380 120.876 120.500 -0.007 0.000 2.778 110 R HA 0.876 5.226 4.340 0.016 0.000 0.277 110 R C -0.646 175.648 176.300 -0.009 0.000 0.977 110 R CA -0.499 55.598 56.100 -0.005 0.000 0.950 110 R CB 1.038 31.338 30.300 0.000 0.000 1.165 110 R HN 0.729 nan 8.270 nan 0.000 0.474 111 I N 1.153 121.713 120.570 -0.017 0.000 2.545 111 I HA 0.334 4.513 4.170 0.016 0.000 0.292 111 I C -1.196 174.906 176.117 -0.026 0.000 1.040 111 I CA -0.839 60.451 61.300 -0.017 0.000 1.068 111 I CB 2.544 40.531 38.000 -0.022 0.000 1.251 111 I HN 0.761 nan 8.210 nan 0.000 0.424 112 D N 6.029 126.422 120.400 -0.011 0.000 2.471 112 D HA 0.176 4.825 4.640 0.016 0.000 0.245 112 D C 0.325 176.627 176.300 0.003 0.000 1.116 112 D CA -0.524 53.474 54.000 -0.002 0.000 0.853 112 D CB 1.724 42.536 40.800 0.020 0.000 1.123 112 D HN 0.281 nan 8.370 nan 0.000 0.540 113 L N 5.171 126.402 121.223 0.013 0.000 1.976 113 L HA -0.045 4.305 4.340 0.016 0.000 0.209 113 L C 2.028 178.880 176.870 -0.030 0.000 1.071 113 L CA 1.657 56.504 54.840 0.012 0.000 0.746 113 L CB -0.604 41.518 42.059 0.105 0.000 0.890 113 L HN 0.618 nan 8.230 nan 0.000 0.432 114 I N -0.722 119.922 120.570 0.124 0.000 2.335 114 I HA -0.290 3.890 4.170 0.016 0.000 0.251 114 I C 2.310 178.501 176.117 0.123 0.000 1.129 114 I CA 1.580 62.981 61.300 0.168 0.000 1.402 114 I CB -0.315 37.866 38.000 0.302 0.000 1.069 114 I HN 0.402 nan 8.210 nan 0.000 0.424 115 E N 0.797 121.036 120.200 0.065 0.000 2.250 115 E HA -0.166 4.194 4.350 0.016 0.000 0.192 115 E C 1.966 178.556 176.600 -0.016 0.000 0.986 115 E CA 0.439 56.867 56.400 0.047 0.000 0.849 115 E CB 0.139 29.866 29.700 0.046 0.000 0.797 115 E HN 0.334 nan 8.360 nan 0.000 0.482 116 E N -0.349 119.802 120.200 -0.082 0.000 2.481 116 E HA -0.031 4.329 4.350 0.016 0.000 0.195 116 E C 1.327 177.717 176.600 -0.350 0.000 1.047 116 E CA 0.230 56.548 56.400 -0.136 0.000 0.867 116 E CB 0.218 29.868 29.700 -0.084 0.000 0.858 116 E HN 0.348 nan 8.360 nan 0.000 0.513 117 I N -0.125 120.181 120.570 -0.440 0.000 2.729 117 I HA -0.060 4.120 4.170 0.016 0.000 0.256 117 I C 2.950 178.996 176.117 -0.119 0.000 1.115 117 I CA 0.699 61.644 61.300 -0.591 0.000 1.446 117 I CB -0.351 37.107 38.000 -0.904 0.000 1.176 117 I HN 0.017 nan 8.210 nan 0.000 0.446 118 R N 1.841 122.406 120.500 0.108 0.000 2.119 118 R HA -0.254 4.096 4.340 0.016 0.000 0.246 118 R C 2.142 178.487 176.300 0.075 0.000 1.146 118 R CA 2.310 58.524 56.100 0.190 0.000 0.962 118 R CB -1.468 28.940 30.300 0.181 0.000 0.863 118 R HN 0.477 nan 8.270 nan 0.000 0.442 119 K N -0.069 120.347 120.400 0.027 0.000 2.062 119 K HA 0.133 4.462 4.320 0.016 0.000 0.205 119 K C 1.192 177.807 176.600 0.024 0.000 1.051 119 K CA 0.768 57.068 56.287 0.021 0.000 0.941 119 K CB -0.426 32.080 32.500 0.010 0.000 0.719 119 K HN 0.507 nan 8.250 nan 0.000 0.440 120 A N 2.135 124.957 122.820 0.003 0.000 2.466 120 A HA -0.029 4.301 4.320 0.016 0.000 0.238 120 A C -0.323 177.308 177.584 0.078 0.000 1.074 120 A CA -0.168 51.903 52.037 0.057 0.000 0.774 120 A CB 0.216 19.275 19.000 0.100 0.000 1.015 120 A HN 0.498 nan 8.150 nan 0.000 0.498 121 E N 1.230 121.486 120.200 0.092 0.000 2.152 121 E HA 0.206 4.566 4.350 0.016 0.000 0.285 121 E C -0.542 176.115 176.600 0.095 0.000 1.043 121 E CA -0.315 56.132 56.400 0.078 0.000 0.839 121 E CB 0.301 30.036 29.700 0.059 0.000 1.069 121 E HN 0.485 nan 8.360 nan 0.000 0.399 122 K N 4.639 125.093 120.400 0.090 0.000 2.258 122 K HA 0.223 4.553 4.320 0.016 0.000 0.264 122 K C -2.090 174.551 176.600 0.068 0.000 1.007 122 K CA -1.144 55.202 56.287 0.099 0.000 0.941 122 K CB 0.437 32.997 32.500 0.100 0.000 0.966 122 K HN 0.434 nan 8.250 nan 0.000 0.480 123 P HA 0.052 nan 4.420 nan 0.000 0.284 123 P C -1.433 175.937 177.300 0.117 0.000 1.258 123 P CA -0.444 62.711 63.100 0.091 0.000 0.824 123 P CB 0.535 32.270 31.700 0.058 0.000 1.038 124 Y N 1.974 122.270 120.300 -0.007 0.000 2.393 124 Y HA 0.258 4.820 4.550 0.019 0.000 0.338 124 Y C -0.362 175.520 175.900 -0.029 0.000 1.029 124 Y CA -0.115 57.969 58.100 -0.028 0.000 1.239 124 Y CB 0.524 38.948 38.460 -0.059 0.000 1.170 124 Y HN 0.030 nan 8.280 nan 0.000 0.515 125 V N 8.588 128.279 119.914 -0.372 0.000 2.347 125 V HA 0.346 4.476 4.120 0.016 0.000 0.280 125 V C -0.129 175.736 176.094 -0.382 0.000 1.021 125 V CA -0.752 61.389 62.300 -0.267 0.000 0.847 125 V CB 0.906 32.623 31.823 -0.177 0.000 0.990 125 V HN 0.580 nan 8.190 nan 0.000 0.444 126 I N 5.849 126.284 120.570 -0.225 0.000 2.389 126 I HA 0.518 4.698 4.170 0.016 0.000 0.288 126 I C -0.212 175.795 176.117 -0.182 0.000 0.999 126 I CA -0.339 60.808 61.300 -0.255 0.000 1.129 126 I CB 1.706 39.609 38.000 -0.162 0.000 1.288 126 I HN 0.584 nan 8.210 nan 0.000 0.444 127 M N 6.841 126.266 119.600 -0.292 0.000 2.294 127 M HA 0.553 5.043 4.480 0.016 0.000 0.335 127 M C -1.813 174.280 176.300 -0.344 0.000 1.079 127 M CA -0.238 54.959 55.300 -0.171 0.000 0.982 127 M CB 1.429 33.953 32.600 -0.126 0.000 1.651 127 M HN 0.360 nan 8.290 nan 0.000 0.437 128 F N 4.112 123.972 119.950 -0.150 0.000 2.458 128 F HA 0.710 5.248 4.527 0.018 0.000 0.330 128 F C -0.113 175.532 175.800 -0.258 0.000 1.082 128 F CA -0.672 57.211 58.000 -0.195 0.000 0.995 128 F CB 1.967 40.853 39.000 -0.190 0.000 1.170 128 F HN 0.448 nan 8.300 nan 0.000 0.478 129 V N -0.056 119.710 119.914 -0.246 0.000 2.925 129 V HA 1.077 5.207 4.120 0.016 0.000 0.311 129 V C -0.559 175.013 176.094 -0.869 0.000 1.104 129 V CA -0.748 61.199 62.300 -0.588 0.000 0.954 129 V CB 1.261 32.617 31.823 -0.778 0.000 1.022 129 V HN 1.149 nan 8.190 nan 0.000 0.427 130 G N 1.483 109.674 108.800 -1.015 0.000 2.358 130 G HA2 0.477 4.447 3.960 0.016 0.000 0.301 130 G HA3 0.477 4.447 3.960 0.016 0.000 0.301 130 G C -1.666 173.148 174.900 -0.143 0.000 1.539 130 G CA -0.825 43.902 45.100 -0.622 0.000 0.893 130 G HN 0.746 nan 8.290 nan 0.000 0.636 131 F N 0.923 121.023 119.950 0.249 0.000 2.382 131 F HA 0.400 4.937 4.527 0.017 0.000 0.331 131 F C 1.205 177.061 175.800 0.094 0.000 1.121 131 F CA -0.652 57.481 58.000 0.222 0.000 1.183 131 F CB 0.883 40.014 39.000 0.219 0.000 1.207 131 F HN 0.248 nan 8.300 nan 0.000 0.555 132 N N 1.252 120.131 118.700 0.299 0.000 2.356 132 N HA 0.208 4.958 4.740 0.016 0.000 0.252 132 N C 0.953 176.541 175.510 0.130 0.000 1.241 132 N CA 1.264 54.412 53.050 0.163 0.000 0.861 132 N CB 0.512 39.086 38.487 0.146 0.000 1.075 132 N HN 0.853 nan 8.380 nan 0.000 0.461 133 G N 0.456 109.303 108.800 0.077 0.000 2.159 133 G HA2 -0.266 3.704 3.960 0.016 0.000 0.227 133 G HA3 -0.266 3.704 3.960 0.016 0.000 0.227 133 G C 0.789 175.716 174.900 0.044 0.000 0.986 133 G CA 0.286 45.421 45.100 0.058 0.000 0.651 133 G HN 0.501 nan 8.290 nan 0.000 0.523 134 S N -0.340 115.378 115.700 0.029 0.000 2.548 134 S HA 0.415 4.895 4.470 0.016 0.000 0.215 134 S C 1.973 176.546 174.600 -0.046 0.000 0.976 134 S CA 1.340 59.536 58.200 -0.006 0.000 0.908 134 S CB 0.193 63.363 63.200 -0.049 0.000 0.781 134 S HN 2.175 nan 8.310 nan 0.000 0.519 135 G N 1.960 110.732 108.800 -0.046 0.000 2.131 135 G HA2 -0.274 3.696 3.960 0.016 0.000 0.223 135 G HA3 -0.274 3.696 3.960 0.016 0.000 0.223 135 G C 0.730 175.555 174.900 -0.125 0.000 0.990 135 G CA 0.599 45.657 45.100 -0.070 0.000 0.671 135 G HN 0.447 nan 8.290 nan 0.000 0.521 136 K N -0.080 120.237 120.400 -0.138 0.000 1.978 136 K HA -0.111 4.219 4.320 0.016 0.000 0.214 136 K C 2.579 179.011 176.600 -0.280 0.000 1.049 136 K CA 2.395 58.563 56.287 -0.199 0.000 0.939 136 K CB -0.457 31.942 32.500 -0.169 0.000 0.721 136 K HN 0.287 nan 8.250 nan 0.000 0.441 137 T N 0.450 114.868 114.554 -0.226 0.000 2.684 137 T HA -0.150 4.209 4.350 0.016 0.000 0.267 137 T C 1.855 176.319 174.700 -0.393 0.000 1.036 137 T CA 2.031 63.968 62.100 -0.273 0.000 1.148 137 T CB -0.640 68.138 68.868 -0.151 0.000 0.863 137 T HN 0.408 nan 8.240 nan 0.000 0.436 138 T N 1.785 116.129 114.554 -0.350 0.000 2.665 138 T HA -0.151 4.209 4.350 0.016 0.000 0.268 138 T C 2.260 176.807 174.700 -0.255 0.000 1.035 138 T CA 1.821 63.718 62.100 -0.339 0.000 1.151 138 T CB -0.783 67.991 68.868 -0.157 0.000 0.862 138 T HN 0.409 nan 8.240 nan 0.000 0.438 139 T N 1.767 116.172 114.554 -0.248 0.000 2.821 139 T HA 0.068 4.428 4.350 0.016 0.000 0.267 139 T C 1.979 176.469 174.700 -0.350 0.000 1.046 139 T CA 0.770 62.724 62.100 -0.244 0.000 1.139 139 T CB -0.375 68.374 68.868 -0.197 0.000 0.871 139 T HN 0.319 nan 8.240 nan 0.000 0.454 140 I N 1.235 121.496 120.570 -0.515 0.000 2.226 140 I HA -0.199 3.980 4.170 0.016 0.000 0.245 140 I C 2.852 178.745 176.117 -0.373 0.000 1.100 140 I CA 1.083 62.010 61.300 -0.622 0.000 1.374 140 I CB -0.408 37.141 38.000 -0.751 0.000 1.057 140 I HN 0.196 nan 8.210 nan 0.000 0.413 141 A N 0.723 123.342 122.820 -0.336 0.000 1.902 141 A HA -0.223 4.107 4.320 0.016 0.000 0.217 141 A C 2.319 179.777 177.584 -0.209 0.000 1.181 141 A CA 1.587 53.449 52.037 -0.292 0.000 0.623 141 A CB -0.428 18.354 19.000 -0.363 0.000 0.818 141 A HN 0.313 nan 8.150 nan 0.000 0.443 142 K N -0.960 119.360 120.400 -0.133 0.000 2.057 142 K HA -0.119 4.211 4.320 0.016 0.000 0.207 142 K C 1.933 178.475 176.600 -0.097 0.000 1.049 142 K CA 1.416 57.671 56.287 -0.054 0.000 0.931 142 K CB -0.385 32.085 32.500 -0.051 0.000 0.714 142 K HN 0.414 nan 8.250 nan 0.000 0.440 143 L N 1.098 122.196 121.223 -0.208 0.000 2.093 143 L HA -0.062 4.287 4.340 0.016 0.000 0.208 143 L C 2.205 179.068 176.870 -0.011 0.000 1.085 143 L CA 1.599 56.304 54.840 -0.227 0.000 0.755 143 L CB -0.601 41.283 42.059 -0.292 0.000 0.904 143 L HN 0.096 nan 8.230 nan 0.000 0.435 144 A N -0.194 122.596 122.820 -0.049 0.000 1.883 144 A HA -0.290 4.040 4.320 0.016 0.000 0.217 144 A C 2.215 179.825 177.584 0.044 0.000 1.186 144 A CA 1.965 53.998 52.037 -0.005 0.000 0.624 144 A CB -1.045 17.913 19.000 -0.071 0.000 0.822 144 A HN 0.607 nan 8.150 nan 0.000 0.444 145 N N -1.641 117.072 118.700 0.021 0.000 2.223 145 N HA -0.181 4.568 4.740 0.016 0.000 0.185 145 N C 1.386 176.986 175.510 0.150 0.000 1.016 145 N CA 1.654 54.736 53.050 0.054 0.000 0.863 145 N CB -0.431 38.072 38.487 0.027 0.000 0.983 145 N HN 0.677 nan 8.380 nan 0.000 0.429 146 W N 0.659 121.948 121.300 -0.018 0.000 2.407 146 W HA 0.064 4.730 4.660 0.010 0.000 0.305 146 W C 1.658 178.235 176.519 0.096 0.000 1.196 146 W CA 0.996 58.354 57.345 0.022 0.000 1.311 146 W CB -0.234 29.149 29.460 -0.128 0.000 1.135 146 W HN 0.030 nan 8.180 nan 0.000 0.514 147 L N 0.627 122.050 121.223 0.334 0.000 2.201 147 L HA -0.162 4.188 4.340 0.016 0.000 0.212 147 L C 2.554 179.566 176.870 0.237 0.000 1.105 147 L CA 1.124 56.129 54.840 0.275 0.000 0.775 147 L CB -0.829 41.383 42.059 0.255 0.000 0.913 147 L HN -0.096 nan 8.230 nan 0.000 0.440 148 K N 0.170 120.662 120.400 0.152 0.000 2.062 148 K HA -0.085 4.245 4.320 0.016 0.000 0.205 148 K C 1.736 178.363 176.600 0.046 0.000 1.051 148 K CA 0.954 57.299 56.287 0.096 0.000 0.941 148 K CB -0.063 32.471 32.500 0.057 0.000 0.719 148 K HN 0.279 nan 8.250 nan 0.000 0.440 149 N N 0.546 119.270 118.700 0.039 0.000 2.443 149 N HA -0.119 4.631 4.740 0.016 0.000 0.184 149 N C 0.603 176.015 175.510 -0.163 0.000 1.037 149 N CA 0.933 53.958 53.050 -0.043 0.000 0.896 149 N CB -0.082 38.386 38.487 -0.032 0.000 0.959 149 N HN 0.363 nan 8.380 nan 0.000 0.442 150 H N -1.296 117.645 119.070 -0.214 0.000 2.469 150 H HA 0.271 4.836 4.556 0.015 0.000 0.286 150 H C 0.742 175.927 175.328 -0.238 0.000 1.106 150 H CA 0.156 56.065 56.048 -0.232 0.000 1.055 150 H CB 0.435 30.000 29.762 -0.328 0.000 1.618 150 H HN 0.192 nan 8.280 nan 0.000 0.559 151 G N 1.056 109.780 108.800 -0.127 0.000 2.136 151 G HA2 -0.271 3.699 3.960 0.016 0.000 0.242 151 G HA3 -0.271 3.699 3.960 0.016 0.000 0.242 151 G C -0.316 174.401 174.900 -0.304 0.000 0.989 151 G CA -0.277 44.681 45.100 -0.236 0.000 0.682 151 G HN 0.200 nan 8.290 nan 0.000 0.522 152 F N 2.030 121.983 119.950 0.005 0.000 2.420 152 F HA 0.613 5.143 4.527 0.005 0.000 0.342 152 F C 1.028 176.843 175.800 0.024 0.000 1.113 152 F CA -0.493 57.519 58.000 0.020 0.000 1.059 152 F CB 1.909 40.932 39.000 0.039 0.000 1.128 152 F HN 0.237 nan 8.300 nan 0.000 0.475 153 S N 3.062 118.899 115.700 0.228 0.000 2.537 153 S HA 0.717 5.197 4.470 0.016 0.000 0.275 153 S C -0.650 174.039 174.600 0.149 0.000 1.272 153 S CA -0.657 57.629 58.200 0.143 0.000 1.050 153 S CB 1.514 64.774 63.200 0.100 0.000 0.961 153 S HN 0.701 nan 8.310 nan 0.000 0.496 154 V N 2.856 122.831 119.914 0.102 0.000 3.007 154 V HA 0.912 5.042 4.120 0.016 0.000 0.311 154 V C -1.045 175.068 176.094 0.031 0.000 1.120 154 V CA -0.598 61.747 62.300 0.075 0.000 0.980 154 V CB 1.917 33.785 31.823 0.074 0.000 1.033 154 V HN 1.184 nan 8.190 nan 0.000 0.429 155 V N 6.440 126.360 119.914 0.010 0.000 2.971 155 V HA 0.678 4.808 4.120 0.016 0.000 0.309 155 V C -1.066 174.997 176.094 -0.053 0.000 1.130 155 V CA -0.551 61.725 62.300 -0.039 0.000 0.964 155 V CB 2.092 33.871 31.823 -0.073 0.000 1.029 155 V HN 0.925 nan 8.190 nan 0.000 0.427 156 I N 5.127 125.649 120.570 -0.080 0.000 2.441 156 I HA 0.745 4.924 4.170 0.016 0.000 0.295 156 I C 0.379 176.440 176.117 -0.094 0.000 0.994 156 I CA -0.688 60.561 61.300 -0.085 0.000 1.144 156 I CB 1.929 39.867 38.000 -0.104 0.000 1.314 156 I HN 0.797 nan 8.210 nan 0.000 0.445 157 A N 4.665 127.435 122.820 -0.084 0.000 2.274 157 A HA 0.721 5.050 4.320 0.016 0.000 0.309 157 A C 0.211 177.738 177.584 -0.095 0.000 1.226 157 A CA -0.535 51.447 52.037 -0.091 0.000 0.853 157 A CB 0.749 19.702 19.000 -0.079 0.000 1.146 157 A HN 0.826 nan 8.150 nan 0.000 0.518 158 A N 2.825 125.585 122.820 -0.099 0.000 2.915 158 A HA 0.466 4.796 4.320 0.016 0.000 0.292 158 A C 0.778 178.289 177.584 -0.121 0.000 1.632 158 A CA -0.108 51.873 52.037 -0.094 0.000 1.337 158 A CB -0.592 18.366 19.000 -0.070 0.000 1.111 158 A HN 0.730 nan 8.150 nan 0.000 0.569 159 S N 0.581 116.212 115.700 -0.115 0.000 2.572 159 S HA 0.052 4.532 4.470 0.016 0.000 0.228 159 S C 0.161 174.683 174.600 -0.130 0.000 0.963 159 S CA -0.148 57.972 58.200 -0.133 0.000 0.939 159 S CB -0.088 63.054 63.200 -0.097 0.000 0.804 159 S HN 0.733 nan 8.310 nan 0.000 0.480 160 D N 2.330 122.664 120.400 -0.110 0.000 2.479 160 D HA 0.205 4.855 4.640 0.016 0.000 0.218 160 D C 1.020 177.239 176.300 -0.135 0.000 1.131 160 D CA -0.015 53.935 54.000 -0.084 0.000 0.916 160 D CB 0.677 41.459 40.800 -0.030 0.000 1.022 160 D HN 0.248 nan 8.370 nan 0.000 0.515 161 T N -0.248 114.107 114.554 -0.332 0.000 3.010 161 T HA 0.121 4.481 4.350 0.016 0.000 0.257 161 T C 0.900 175.220 174.700 -0.633 0.000 1.020 161 T CA -0.167 61.628 62.100 -0.509 0.000 0.938 161 T CB -0.237 68.204 68.868 -0.712 0.000 1.049 161 T HN 0.114 nan 8.240 nan 0.000 0.522 162 F N 1.050 120.971 119.950 -0.048 0.000 2.688 162 F HA 0.524 5.060 4.527 0.016 0.000 0.310 162 F C 0.842 176.742 175.800 0.167 0.000 1.098 162 F CA -1.222 56.732 58.000 -0.076 0.000 1.228 162 F CB 0.371 39.328 39.000 -0.071 0.000 1.042 162 F HN -0.021 nan 8.300 nan 0.000 0.557 163 R N 1.513 122.206 120.500 0.322 0.000 2.310 163 R HA 0.697 5.046 4.340 0.016 0.000 0.324 163 R C -0.348 176.111 176.300 0.265 0.000 0.955 163 R CA -0.553 55.709 56.100 0.269 0.000 0.830 163 R CB 1.103 31.501 30.300 0.164 0.000 1.154 163 R HN 0.095 nan 8.270 nan 0.000 0.458 164 A N 2.372 125.307 122.820 0.193 0.000 2.492 164 A HA 0.403 4.732 4.320 0.016 0.000 0.254 164 A C 1.208 178.790 177.584 -0.003 0.000 1.091 164 A CA 0.931 52.955 52.037 -0.022 0.000 0.768 164 A CB 0.032 18.934 19.000 -0.162 0.000 1.028 164 A HN 1.078 nan 8.150 nan 0.000 0.498 165 G N 1.150 109.941 108.800 -0.015 0.000 2.234 165 G HA2 -0.063 3.907 3.960 0.016 0.000 0.235 165 G HA3 -0.063 3.907 3.960 0.016 0.000 0.235 165 G C 1.259 176.175 174.900 0.026 0.000 0.997 165 G CA 0.981 46.080 45.100 -0.002 0.000 0.623 165 G HN 1.906 nan 8.290 nan 0.000 0.514 166 A N 0.443 123.294 122.820 0.052 0.000 1.933 166 A HA 0.282 4.612 4.320 0.016 0.000 0.218 166 A C 2.339 179.943 177.584 0.033 0.000 1.175 166 A CA 1.822 53.887 52.037 0.047 0.000 0.628 166 A CB -0.373 18.657 19.000 0.050 0.000 0.814 166 A HN 0.802 nan 8.150 nan 0.000 0.444 167 I N -0.468 120.121 120.570 0.032 0.000 2.286 167 I HA -0.253 3.926 4.170 0.016 0.000 0.248 167 I C 2.375 178.499 176.117 0.011 0.000 1.115 167 I CA 1.632 62.941 61.300 0.016 0.000 1.392 167 I CB -0.484 37.531 38.000 0.025 0.000 1.065 167 I HN 0.424 nan 8.210 nan 0.000 0.418 168 E N 0.372 120.578 120.200 0.010 0.000 2.107 168 E HA -0.234 4.126 4.350 0.016 0.000 0.191 168 E C 2.141 178.734 176.600 -0.012 0.000 0.982 168 E CA 0.610 57.008 56.400 -0.004 0.000 0.809 168 E CB -0.084 29.609 29.700 -0.011 0.000 0.756 168 E HN 0.463 nan 8.360 nan 0.000 0.459 169 Q N 0.726 120.527 119.800 0.002 0.000 2.061 169 Q HA -0.204 4.146 4.340 0.016 0.000 0.204 169 Q C 2.294 178.331 176.000 0.062 0.000 0.984 169 Q CA 1.207 57.012 55.803 0.003 0.000 0.846 169 Q CB -0.025 28.743 28.738 0.049 0.000 0.902 169 Q HN 0.245 nan 8.270 nan 0.000 0.421 170 L N 0.769 122.050 121.223 0.097 0.000 2.093 170 L HA -0.113 4.236 4.340 0.016 0.000 0.208 170 L C 1.790 178.694 176.870 0.058 0.000 1.085 170 L CA 1.797 56.709 54.840 0.119 0.000 0.755 170 L CB -0.337 41.737 42.059 0.026 0.000 0.904 170 L HN 0.192 nan 8.230 nan 0.000 0.435 171 E N -0.400 119.807 120.200 0.011 0.000 2.118 171 E HA -0.280 4.080 4.350 0.016 0.000 0.195 171 E C 2.035 178.623 176.600 -0.020 0.000 0.992 171 E CA 1.507 57.901 56.400 -0.010 0.000 0.804 171 E CB -0.081 29.611 29.700 -0.013 0.000 0.741 171 E HN 0.642 nan 8.360 nan 0.000 0.458 172 E N -0.328 119.846 120.200 -0.044 0.000 2.208 172 E HA -0.149 4.211 4.350 0.016 0.000 0.193 172 E C 1.916 178.471 176.600 -0.076 0.000 0.988 172 E CA 0.396 56.751 56.400 -0.076 0.000 0.828 172 E CB 0.177 29.806 29.700 -0.118 0.000 0.763 172 E HN 0.333 nan 8.360 nan 0.000 0.478 173 H N -0.578 118.486 119.070 -0.009 0.000 2.357 173 H HA -0.023 4.543 4.556 0.017 0.000 0.301 173 H C 1.913 177.123 175.328 -0.198 0.000 1.082 173 H CA 1.443 57.463 56.048 -0.048 0.000 1.342 173 H CB 0.007 29.737 29.762 -0.054 0.000 1.389 173 H HN 0.222 nan 8.280 nan 0.000 0.511 174 A N 0.930 123.740 122.820 -0.017 0.000 2.016 174 A HA -0.097 4.233 4.320 0.016 0.000 0.217 174 A C 2.403 179.942 177.584 -0.075 0.000 1.162 174 A CA 1.103 53.090 52.037 -0.082 0.000 0.662 174 A CB -0.185 18.778 19.000 -0.061 0.000 0.812 174 A HN 0.309 nan 8.150 nan 0.000 0.450 175 K N -0.358 120.014 120.400 -0.046 0.000 2.002 175 K HA -0.192 4.138 4.320 0.016 0.000 0.209 175 K C 2.192 178.775 176.600 -0.029 0.000 1.048 175 K CA 1.486 57.755 56.287 -0.031 0.000 0.930 175 K CB -0.181 32.308 32.500 -0.018 0.000 0.714 175 K HN 0.243 nan 8.250 nan 0.000 0.438 176 R N 0.968 121.456 120.500 -0.021 0.000 2.119 176 R HA -0.147 4.202 4.340 0.016 0.000 0.246 176 R C 2.128 178.407 176.300 -0.035 0.000 1.146 176 R CA 2.143 58.254 56.100 0.019 0.000 0.962 176 R CB -0.448 29.936 30.300 0.140 0.000 0.863 176 R HN 0.583 nan 8.270 nan 0.000 0.442 177 I N -3.728 116.752 120.570 -0.150 0.000 3.883 177 I HA 0.362 4.541 4.170 0.016 0.000 0.326 177 I C 0.586 176.657 176.117 -0.076 0.000 1.283 177 I CA 0.398 61.613 61.300 -0.141 0.000 1.161 177 I CB 0.168 38.009 38.000 -0.266 0.000 1.012 177 I HN 0.199 nan 8.210 nan 0.000 0.421 178 G N 2.318 111.083 108.800 -0.058 0.000 2.333 178 G HA2 -0.184 3.786 3.960 0.016 0.000 0.296 178 G HA3 -0.184 3.786 3.960 0.016 0.000 0.296 178 G C -0.228 174.651 174.900 -0.035 0.000 1.059 178 G CA 0.351 45.430 45.100 -0.035 0.000 1.050 178 G HN 0.346 nan 8.290 nan 0.000 0.508 179 V N 0.214 120.097 119.914 -0.051 0.000 2.628 179 V HA 0.492 4.622 4.120 0.016 0.000 0.306 179 V C 0.696 176.761 176.094 -0.047 0.000 1.045 179 V CA -1.122 61.151 62.300 -0.045 0.000 0.905 179 V CB 2.020 33.807 31.823 -0.061 0.000 0.997 179 V HN 0.455 nan 8.190 nan 0.000 0.436 180 K N 2.667 123.041 120.400 -0.043 0.000 2.368 180 K HA 0.455 4.785 4.320 0.016 0.000 0.282 180 K C -1.001 175.544 176.600 -0.091 0.000 1.035 180 K CA -0.228 56.022 56.287 -0.062 0.000 0.973 180 K CB 1.078 33.539 32.500 -0.065 0.000 0.957 180 K HN 0.480 nan 8.250 nan 0.000 0.474 181 V N 6.304 126.166 119.914 -0.086 0.000 2.370 181 V HA 0.233 4.363 4.120 0.016 0.000 0.283 181 V C -0.085 175.944 176.094 -0.109 0.000 1.023 181 V CA -0.926 61.320 62.300 -0.091 0.000 0.857 181 V CB 1.226 33.012 31.823 -0.061 0.000 0.985 181 V HN 0.647 nan 8.190 nan 0.000 0.443 182 I N 6.507 126.994 120.570 -0.137 0.000 2.342 182 I HA 0.484 4.663 4.170 0.016 0.000 0.291 182 I C 0.236 176.311 176.117 -0.071 0.000 1.010 182 I CA -0.126 61.099 61.300 -0.125 0.000 1.308 182 I CB 0.978 38.877 38.000 -0.168 0.000 1.400 182 I HN 0.773 nan 8.210 nan 0.000 0.488 183 K N 5.025 125.419 120.400 -0.010 0.000 2.469 183 K HA 0.574 4.904 4.320 0.016 0.000 0.268 183 K C -0.681 176.026 176.600 0.177 0.000 1.027 183 K CA -0.760 55.531 56.287 0.007 0.000 0.893 183 K CB 2.434 34.938 32.500 0.006 0.000 1.460 183 K HN 0.493 nan 8.250 nan 0.000 0.449 184 H N -0.406 118.649 119.070 -0.026 0.000 4.112 184 H HA 0.314 4.880 4.556 0.017 0.000 0.171 184 H C -0.031 175.291 175.328 -0.009 0.000 1.324 184 H CA -0.110 55.929 56.048 -0.016 0.000 1.445 184 H CB 1.152 30.899 29.762 -0.025 0.000 1.557 184 H HN 0.769 nan 8.280 nan 0.000 0.421 185 S N -0.890 114.901 115.700 0.151 0.000 2.636 185 S HA 0.132 4.612 4.470 0.016 0.000 0.268 185 S C -1.533 173.119 174.600 0.087 0.000 1.159 185 S CA -0.975 57.285 58.200 0.100 0.000 0.815 185 S CB 0.892 64.146 63.200 0.090 0.000 1.130 185 S HN 0.372 nan 8.310 nan 0.000 0.471 186 Y N 1.524 121.823 120.300 -0.002 0.000 2.717 186 Y HA 0.401 4.961 4.550 0.016 0.000 0.330 186 Y C 1.541 177.453 175.900 0.019 0.000 1.217 186 Y CA 1.905 60.001 58.100 -0.008 0.000 1.506 186 Y CB -0.033 38.438 38.460 0.019 0.000 1.268 186 Y HN 1.697 nan 8.280 nan 0.000 0.561 187 G N 2.946 111.386 108.800 -0.601 0.000 2.213 187 G HA2 -0.201 3.769 3.960 0.016 0.000 0.236 187 G HA3 -0.201 3.769 3.960 0.016 0.000 0.236 187 G C 0.343 175.183 174.900 -0.099 0.000 0.991 187 G CA -0.043 44.869 45.100 -0.313 0.000 0.629 187 G HN 1.211 nan 8.290 nan 0.000 0.517 188 A N -0.014 122.706 122.820 -0.168 0.000 2.310 188 A HA 0.533 4.863 4.320 0.016 0.000 0.260 188 A C 0.316 177.835 177.584 -0.108 0.000 1.112 188 A CA 0.737 52.748 52.037 -0.045 0.000 0.804 188 A CB 0.166 19.210 19.000 0.074 0.000 1.081 188 A HN 0.550 nan 8.150 nan 0.000 0.499 189 D N -0.212 120.198 120.400 0.017 0.000 2.336 189 D HA 0.356 5.005 4.640 0.016 0.000 0.249 189 D C -1.725 174.526 176.300 -0.083 0.000 1.213 189 D CA -1.663 52.348 54.000 0.019 0.000 0.870 189 D CB 0.943 41.782 40.800 0.064 0.000 1.076 189 D HN 0.052 nan 8.370 nan 0.000 0.483 190 P HA -0.155 nan 4.420 nan 0.000 0.216 190 P C 0.851 178.098 177.300 -0.088 0.000 1.150 190 P CA 1.344 64.363 63.100 -0.136 0.000 0.843 190 P CB 0.185 31.844 31.700 -0.069 0.000 0.787 191 A N -0.285 122.516 122.820 -0.030 0.000 1.929 191 A HA 0.003 4.333 4.320 0.016 0.000 0.216 191 A C 2.300 179.888 177.584 0.007 0.000 1.176 191 A CA 1.737 53.771 52.037 -0.006 0.000 0.628 191 A CB -1.455 17.551 19.000 0.011 0.000 0.816 191 A HN 0.188 nan 8.150 nan 0.000 0.444 192 A N -0.338 122.476 122.820 -0.011 0.000 1.898 192 A HA 0.015 4.345 4.320 0.016 0.000 0.216 192 A C 2.194 179.735 177.584 -0.072 0.000 1.181 192 A CA 1.679 53.741 52.037 0.041 0.000 0.620 192 A CB -0.949 18.124 19.000 0.122 0.000 0.819 192 A HN 0.367 nan 8.150 nan 0.000 0.442 193 V N -0.009 119.668 119.914 -0.397 0.000 2.282 193 V HA -0.320 3.810 4.120 0.016 0.000 0.249 193 V C 3.047 179.028 176.094 -0.188 0.000 1.057 193 V CA 2.223 64.190 62.300 -0.556 0.000 1.032 193 V CB -1.311 30.219 31.823 -0.489 0.000 0.645 193 V HN 0.623 nan 8.190 nan 0.000 0.447 194 A N -1.341 121.420 122.820 -0.097 0.000 1.930 194 A HA -0.230 4.099 4.320 0.016 0.000 0.217 194 A C 2.147 179.742 177.584 0.018 0.000 1.175 194 A CA 1.840 53.855 52.037 -0.037 0.000 0.627 194 A CB -0.749 18.238 19.000 -0.021 0.000 0.815 194 A HN 0.627 nan 8.150 nan 0.000 0.443 195 Y N 1.203 121.477 120.300 -0.042 0.000 2.128 195 Y HA -0.274 4.286 4.550 0.017 0.000 0.284 195 Y C 1.974 177.884 175.900 0.018 0.000 1.154 195 Y CA 2.198 60.294 58.100 -0.007 0.000 1.149 195 Y CB -0.331 38.132 38.460 0.006 0.000 0.976 195 Y HN 0.357 nan 8.280 nan 0.000 0.505 196 D N -0.041 120.430 120.400 0.118 0.000 2.116 196 D HA -0.238 4.412 4.640 0.016 0.000 0.193 196 D C 2.278 178.584 176.300 0.011 0.000 0.998 196 D CA 1.716 55.766 54.000 0.084 0.000 0.836 196 D CB -0.653 40.263 40.800 0.193 0.000 0.951 196 D HN 0.491 nan 8.370 nan 0.000 0.449 197 A N 0.154 122.960 122.820 -0.024 0.000 1.933 197 A HA -0.139 4.191 4.320 0.016 0.000 0.218 197 A C 2.380 179.951 177.584 -0.022 0.000 1.175 197 A CA 0.978 52.990 52.037 -0.040 0.000 0.628 197 A CB -0.646 18.310 19.000 -0.074 0.000 0.814 197 A HN 0.237 nan 8.150 nan 0.000 0.444 198 I N -0.650 119.869 120.570 -0.086 0.000 2.202 198 I HA -0.248 3.931 4.170 0.016 0.000 0.242 198 I C 2.646 178.687 176.117 -0.127 0.000 1.091 198 I CA 1.109 62.342 61.300 -0.111 0.000 1.368 198 I CB -0.337 37.562 38.000 -0.170 0.000 1.058 198 I HN 0.262 nan 8.210 nan 0.000 0.410 199 Q N -0.137 119.524 119.800 -0.232 0.000 2.096 199 Q HA -0.286 4.064 4.340 0.016 0.000 0.204 199 Q C 2.084 178.057 176.000 -0.045 0.000 0.982 199 Q CA 1.867 57.560 55.803 -0.183 0.000 0.850 199 Q CB -0.925 27.672 28.738 -0.236 0.000 0.901 199 Q HN 0.635 nan 8.270 nan 0.000 0.422 200 H N 0.379 119.401 119.070 -0.080 0.000 2.319 200 H HA -0.109 4.456 4.556 0.015 0.000 0.297 200 H C 1.799 177.109 175.328 -0.030 0.000 1.097 200 H CA 2.200 58.225 56.048 -0.038 0.000 1.285 200 H CB 0.076 29.824 29.762 -0.023 0.000 1.368 200 H HN 0.274 nan 8.280 nan 0.000 0.495 201 A N 0.658 123.585 122.820 0.178 0.000 1.968 201 A HA -0.101 4.229 4.320 0.016 0.000 0.217 201 A C 2.215 179.822 177.584 0.038 0.000 1.169 201 A CA 1.287 53.401 52.037 0.128 0.000 0.638 201 A CB -0.274 18.784 19.000 0.097 0.000 0.812 201 A HN 0.458 nan 8.150 nan 0.000 0.446 202 K N -0.218 120.182 120.400 0.001 0.000 2.063 202 K HA -0.115 4.214 4.320 0.016 0.000 0.208 202 K C 2.180 178.763 176.600 -0.027 0.000 1.048 202 K CA 1.267 57.545 56.287 -0.015 0.000 0.928 202 K CB -0.278 32.202 32.500 -0.034 0.000 0.713 202 K HN 0.449 nan 8.250 nan 0.000 0.442 203 A N 1.006 123.791 122.820 -0.059 0.000 2.016 203 A HA -0.051 4.278 4.320 0.016 0.000 0.217 203 A C 1.806 179.341 177.584 -0.082 0.000 1.162 203 A CA 0.896 52.884 52.037 -0.080 0.000 0.662 203 A CB 0.026 18.952 19.000 -0.123 0.000 0.812 203 A HN 0.089 nan 8.150 nan 0.000 0.450 204 R N -1.191 119.263 120.500 -0.077 0.000 2.334 204 R HA 0.163 4.513 4.340 0.016 0.000 0.212 204 R C 0.994 177.295 176.300 0.001 0.000 0.897 204 R CA 0.616 56.688 56.100 -0.047 0.000 1.056 204 R CB -0.517 29.759 30.300 -0.039 0.000 1.046 204 R HN 0.727 nan 8.270 nan 0.000 0.513 205 G N 2.483 111.288 108.800 0.007 0.000 2.333 205 G HA2 -0.248 3.722 3.960 0.016 0.000 0.296 205 G HA3 -0.248 3.722 3.960 0.016 0.000 0.296 205 G C 0.036 174.967 174.900 0.051 0.000 1.059 205 G CA 0.045 45.161 45.100 0.026 0.000 1.050 205 G HN 0.234 nan 8.290 nan 0.000 0.508 206 I N -0.005 120.607 120.570 0.069 0.000 2.440 206 I HA 0.207 4.386 4.170 0.016 0.000 0.294 206 I C 1.104 177.286 176.117 0.109 0.000 0.995 206 I CA -0.972 60.384 61.300 0.094 0.000 1.306 206 I CB 1.018 39.084 38.000 0.110 0.000 1.407 206 I HN -0.003 nan 8.210 nan 0.000 0.501 207 D N 3.292 123.779 120.400 0.145 0.000 2.078 207 D HA -0.081 4.569 4.640 0.016 0.000 0.193 207 D C 0.455 176.847 176.300 0.152 0.000 0.990 207 D CA 1.627 55.739 54.000 0.188 0.000 0.827 207 D CB 0.297 41.308 40.800 0.351 0.000 0.975 207 D HN 0.295 nan 8.370 nan 0.000 0.451 208 V N 0.169 120.163 119.914 0.133 0.000 2.789 208 V HA 0.473 4.603 4.120 0.016 0.000 0.311 208 V C -1.118 175.027 176.094 0.085 0.000 1.073 208 V CA -0.679 61.696 62.300 0.125 0.000 0.921 208 V CB 2.459 34.347 31.823 0.110 0.000 1.009 208 V HN -0.170 nan 8.190 nan 0.000 0.426 209 V N 6.921 126.872 119.914 0.061 0.000 2.513 209 V HA 0.578 4.708 4.120 0.016 0.000 0.299 209 V C -0.273 175.845 176.094 0.039 0.000 1.035 209 V CA -0.553 61.763 62.300 0.026 0.000 0.889 209 V CB 1.565 33.386 31.823 -0.004 0.000 0.988 209 V HN 0.806 nan 8.190 nan 0.000 0.440 210 L N 5.433 126.682 121.223 0.043 0.000 2.346 210 L HA 0.637 4.987 4.340 0.016 0.000 0.276 210 L C -0.798 176.102 176.870 0.051 0.000 1.006 210 L CA -0.493 54.414 54.840 0.112 0.000 0.817 210 L CB 2.110 44.213 42.059 0.073 0.000 1.272 210 L HN 0.469 nan 8.230 nan 0.000 0.421 211 I N 2.104 122.751 120.570 0.128 0.000 2.354 211 I HA 0.217 4.397 4.170 0.016 0.000 0.286 211 I C -0.428 175.716 176.117 0.045 0.000 1.007 211 I CA -0.392 60.940 61.300 0.053 0.000 1.167 211 I CB 1.556 39.581 38.000 0.042 0.000 1.320 211 I HN 0.507 nan 8.210 nan 0.000 0.458 212 D N 5.195 125.550 120.400 -0.074 0.000 2.304 212 D HA 0.369 5.019 4.640 0.016 0.000 0.250 212 D C -0.313 175.950 176.300 -0.062 0.000 1.107 212 D CA 0.135 54.066 54.000 -0.115 0.000 0.885 212 D CB 1.238 41.947 40.800 -0.152 0.000 1.192 212 D HN 0.599 nan 8.370 nan 0.000 0.436 213 T N -0.205 114.320 114.554 -0.049 0.000 2.906 213 T HA 0.769 5.129 4.350 0.016 0.000 0.295 213 T C 0.013 174.705 174.700 -0.015 0.000 1.075 213 T CA -0.929 61.154 62.100 -0.028 0.000 1.005 213 T CB 1.311 70.166 68.868 -0.021 0.000 1.136 213 T HN 0.415 nan 8.240 nan 0.000 0.498 214 A N 0.101 122.933 122.820 0.021 0.000 2.492 214 A HA 0.587 4.917 4.320 0.016 0.000 0.236 214 A C 1.245 178.873 177.584 0.073 0.000 1.078 214 A CA 0.023 52.100 52.037 0.067 0.000 0.773 214 A CB -0.556 18.520 19.000 0.127 0.000 1.023 214 A HN 1.556 nan 8.150 nan 0.000 0.504 215 G N -0.264 108.603 108.800 0.112 0.000 3.829 215 G HA2 0.449 4.418 3.960 0.016 0.000 0.279 215 G HA3 0.449 4.418 3.960 0.016 0.000 0.279 215 G C 0.194 175.250 174.900 0.260 0.000 1.008 215 G CA 0.314 45.504 45.100 0.150 0.000 0.840 215 G HN 1.061 nan 8.290 nan 0.000 0.474 216 R N -1.295 119.336 120.500 0.217 0.000 2.734 216 R HA 0.681 5.031 4.340 0.016 0.000 0.271 216 R C -1.460 174.940 176.300 0.167 0.000 1.021 216 R CA -0.497 55.739 56.100 0.227 0.000 0.893 216 R CB 0.704 31.108 30.300 0.174 0.000 1.244 216 R HN -0.079 nan 8.270 nan 0.000 0.464 217 S N 0.444 116.229 115.700 0.142 0.000 2.562 217 S HA 0.283 4.763 4.470 0.016 0.000 0.275 217 S C -0.819 173.809 174.600 0.046 0.000 1.281 217 S CA -0.393 57.858 58.200 0.086 0.000 1.045 217 S CB 1.290 64.533 63.200 0.072 0.000 0.962 217 S HN 0.503 nan 8.310 nan 0.000 0.503 218 E N 0.824 121.025 120.200 0.002 0.000 2.277 218 E HA 0.630 4.990 4.350 0.016 0.000 0.266 218 E C 1.245 177.808 176.600 -0.062 0.000 0.901 218 E CA 0.048 56.422 56.400 -0.043 0.000 0.782 218 E CB 1.118 30.741 29.700 -0.129 0.000 1.228 218 E HN 0.673 nan 8.360 nan 0.000 0.424 219 T N 1.341 115.861 114.554 -0.057 0.000 2.515 219 T HA -0.350 4.010 4.350 0.016 0.000 0.246 219 T C 0.972 175.632 174.700 -0.066 0.000 1.268 219 T CA 2.607 64.675 62.100 -0.052 0.000 1.136 219 T CB -1.513 67.323 68.868 -0.053 0.000 0.847 219 T HN 0.622 nan 8.240 nan 0.000 0.442 220 N N 0.489 119.126 118.700 -0.105 0.000 2.426 220 N HA 0.694 5.444 4.740 0.016 0.000 0.257 220 N C 0.692 176.126 175.510 -0.127 0.000 1.002 220 N CA 1.039 54.026 53.050 -0.104 0.000 0.942 220 N CB 0.463 38.880 38.487 -0.117 0.000 1.112 220 N HN 1.224 nan 8.380 nan 0.000 0.499 221 R N 0.970 121.425 120.500 -0.075 0.000 3.836 221 R HA 0.186 4.536 4.340 0.016 0.000 0.029 221 R C 0.303 176.593 176.300 -0.017 0.000 0.820 221 R CA 0.794 56.858 56.100 -0.060 0.000 2.871 221 R CB -1.110 29.136 30.300 -0.090 0.000 0.930 221 R HN 1.776 nan 8.270 nan 0.000 0.519 222 N N -0.065 118.633 118.700 -0.003 0.000 3.107 222 N HA -0.114 4.636 4.740 0.016 0.000 0.284 222 N C 0.444 175.973 175.510 0.032 0.000 1.807 222 N CA 0.922 53.981 53.050 0.015 0.000 1.776 222 N CB -0.463 38.028 38.487 0.006 0.000 0.810 222 N HN 1.320 nan 8.380 nan 0.000 0.519 223 L N 4.679 125.934 121.223 0.053 0.000 2.046 223 L HA -0.052 4.298 4.340 0.016 0.000 0.208 223 L C 2.099 179.004 176.870 0.059 0.000 1.077 223 L CA 1.757 56.640 54.840 0.072 0.000 0.747 223 L CB -0.287 41.828 42.059 0.095 0.000 0.896 223 L HN 0.739 nan 8.230 nan 0.000 0.432 224 M N -0.733 118.874 119.600 0.012 0.000 2.159 224 M HA -0.176 4.314 4.480 0.016 0.000 0.263 224 M C 1.954 178.273 176.300 0.032 0.000 1.063 224 M CA 1.358 56.664 55.300 0.010 0.000 1.110 224 M CB -1.495 31.080 32.600 -0.041 0.000 1.374 224 M HN 0.279 nan 8.290 nan 0.000 0.411 225 D N 0.517 120.931 120.400 0.023 0.000 2.104 225 D HA -0.162 4.488 4.640 0.016 0.000 0.194 225 D C 2.031 178.352 176.300 0.035 0.000 0.994 225 D CA 1.102 55.115 54.000 0.022 0.000 0.830 225 D CB -0.193 40.615 40.800 0.013 0.000 0.959 225 D HN 0.397 nan 8.370 nan 0.000 0.452 226 E N -0.011 120.219 120.200 0.049 0.000 2.085 226 E HA -0.154 4.206 4.350 0.016 0.000 0.194 226 E C 2.157 178.794 176.600 0.062 0.000 0.994 226 E CA 0.799 57.238 56.400 0.065 0.000 0.801 226 E CB -0.112 29.643 29.700 0.092 0.000 0.743 226 E HN 0.287 nan 8.360 nan 0.000 0.453 227 M N 0.599 120.243 119.600 0.074 0.000 2.175 227 M HA -0.135 4.355 4.480 0.016 0.000 0.264 227 M C 2.585 178.912 176.300 0.045 0.000 1.063 227 M CA 1.704 57.045 55.300 0.069 0.000 1.119 227 M CB -1.404 31.270 32.600 0.123 0.000 1.377 227 M HN 0.030 nan 8.290 nan 0.000 0.415 228 K N 1.148 121.574 120.400 0.043 0.000 1.991 228 K HA -0.189 4.141 4.320 0.016 0.000 0.212 228 K C 2.362 178.974 176.600 0.019 0.000 1.049 228 K CA 2.880 59.183 56.287 0.026 0.000 0.932 228 K CB -1.758 30.754 32.500 0.021 0.000 0.717 228 K HN 0.487 nan 8.250 nan 0.000 0.441 229 K N 0.764 121.177 120.400 0.022 0.000 2.015 229 K HA -0.096 4.234 4.320 0.016 0.000 0.216 229 K C 2.399 179.009 176.600 0.016 0.000 1.052 229 K CA 1.991 58.289 56.287 0.018 0.000 0.937 229 K CB -0.974 31.541 32.500 0.025 0.000 0.719 229 K HN 0.529 nan 8.250 nan 0.000 0.446 230 I N 0.561 121.143 120.570 0.020 0.000 2.179 230 I HA -0.222 3.958 4.170 0.016 0.000 0.242 230 I C 3.042 179.164 176.117 0.008 0.000 1.088 230 I CA 1.255 62.563 61.300 0.014 0.000 1.357 230 I CB -0.299 37.707 38.000 0.010 0.000 1.051 230 I HN 0.453 nan 8.210 nan 0.000 0.409 231 A N 0.725 123.546 122.820 0.002 0.000 1.892 231 A HA -0.256 4.074 4.320 0.016 0.000 0.218 231 A C 2.410 179.991 177.584 -0.004 0.000 1.188 231 A CA 1.820 53.851 52.037 -0.010 0.000 0.631 231 A CB -0.663 18.330 19.000 -0.011 0.000 0.822 231 A HN 0.327 nan 8.150 nan 0.000 0.447 232 R N -0.871 119.631 120.500 0.003 0.000 2.081 232 R HA -0.081 4.269 4.340 0.016 0.000 0.235 232 R C 2.048 178.357 176.300 0.014 0.000 1.131 232 R CA 1.480 57.583 56.100 0.004 0.000 0.960 232 R CB -0.517 29.785 30.300 0.002 0.000 0.856 232 R HN 0.423 nan 8.270 nan 0.000 0.436 233 V N 0.565 120.492 119.914 0.021 0.000 2.358 233 V HA -0.205 3.924 4.120 0.016 0.000 0.246 233 V C 2.380 178.531 176.094 0.095 0.000 1.047 233 V CA 2.287 64.614 62.300 0.046 0.000 1.035 233 V CB -0.542 31.304 31.823 0.039 0.000 0.658 233 V HN 0.558 nan 8.190 nan 0.000 0.452 234 T N -3.520 111.068 114.554 0.058 0.000 3.051 234 T HA 0.047 4.407 4.350 0.016 0.000 0.255 234 T C 0.878 175.580 174.700 0.003 0.000 1.085 234 T CA 0.182 62.307 62.100 0.042 0.000 1.109 234 T CB -0.218 68.654 68.868 0.007 0.000 0.921 234 T HN 0.449 nan 8.240 nan 0.000 0.488 235 K N 1.257 121.653 120.400 -0.007 0.000 3.244 235 K HA -0.094 4.236 4.320 0.016 0.000 0.270 235 K C -2.646 173.913 176.600 -0.068 0.000 1.016 235 K CA 0.022 56.292 56.287 -0.028 0.000 0.754 235 K CB -1.749 30.744 32.500 -0.011 0.000 1.326 235 K HN 0.415 nan 8.250 nan 0.000 0.465 236 P HA -0.074 nan 4.420 nan 0.000 0.264 236 P C 0.405 177.587 177.300 -0.196 0.000 1.183 236 P CA 0.123 63.128 63.100 -0.158 0.000 0.763 236 P CB 0.470 32.075 31.700 -0.157 0.000 0.807 237 N N 1.068 119.580 118.700 -0.314 0.000 2.289 237 N HA -0.108 4.642 4.740 0.016 0.000 0.184 237 N C 0.280 175.609 175.510 -0.302 0.000 1.016 237 N CA 1.055 53.892 53.050 -0.356 0.000 0.872 237 N CB -0.007 38.024 38.487 -0.761 0.000 0.973 237 N HN 0.266 nan 8.380 nan 0.000 0.433 238 L N 0.224 121.242 121.223 -0.342 0.000 2.565 238 L HA 0.320 4.670 4.340 0.016 0.000 0.261 238 L C -1.539 175.169 176.870 -0.271 0.000 0.932 238 L CA -0.458 54.232 54.840 -0.250 0.000 0.878 238 L CB 2.316 44.244 42.059 -0.218 0.000 1.333 238 L HN -0.358 nan 8.230 nan 0.000 0.409 239 V N 5.883 125.665 119.914 -0.221 0.000 2.384 239 V HA 0.538 4.668 4.120 0.016 0.000 0.287 239 V C -0.109 175.828 176.094 -0.261 0.000 1.020 239 V CA -0.355 61.800 62.300 -0.242 0.000 0.850 239 V CB 1.498 33.231 31.823 -0.149 0.000 0.987 239 V HN 0.551 nan 8.190 nan 0.000 0.436 240 I N 5.260 125.579 120.570 -0.418 0.000 2.362 240 I HA 0.400 4.580 4.170 0.016 0.000 0.289 240 I C -0.578 175.411 176.117 -0.213 0.000 0.994 240 I CA -0.482 60.607 61.300 -0.352 0.000 1.158 240 I CB 1.649 39.288 38.000 -0.601 0.000 1.315 240 I HN 0.595 nan 8.210 nan 0.000 0.451 241 F N 8.049 127.872 119.950 -0.213 0.000 2.410 241 F HA 0.506 5.041 4.527 0.015 0.000 0.348 241 F C -0.585 175.156 175.800 -0.098 0.000 1.106 241 F CA -0.385 57.497 58.000 -0.197 0.000 1.163 241 F CB 0.916 39.829 39.000 -0.144 0.000 1.129 241 F HN 0.063 nan 8.300 nan 0.000 0.516 242 V N 6.168 125.520 119.914 -0.937 0.000 2.370 242 V HA 0.685 4.815 4.120 0.016 0.000 0.283 242 V C 0.327 175.792 176.094 -1.048 0.000 1.023 242 V CA -0.372 61.518 62.300 -0.683 0.000 0.857 242 V CB 0.881 32.514 31.823 -0.316 0.000 0.985 242 V HN 1.015 nan 8.190 nan 0.000 0.443 243 G N 2.267 110.728 108.800 -0.566 0.000 2.542 243 G HA2 0.497 4.467 3.960 0.016 0.000 0.311 243 G HA3 0.497 4.467 3.960 0.016 0.000 0.311 243 G C -1.344 173.560 174.900 0.006 0.000 1.298 243 G CA -0.454 44.528 45.100 -0.197 0.000 0.973 243 G HN 0.578 nan 8.290 nan 0.000 0.487 244 D N 2.051 122.485 120.400 0.057 0.000 2.365 244 D HA 0.360 5.010 4.640 0.016 0.000 0.237 244 D C 1.504 177.869 176.300 0.108 0.000 1.190 244 D CA 0.085 54.128 54.000 0.071 0.000 0.867 244 D CB 1.352 42.191 40.800 0.065 0.000 1.050 244 D HN 0.354 nan 8.370 nan 0.000 0.491 245 A N 4.689 127.582 122.820 0.121 0.000 1.958 245 A HA -0.209 4.120 4.320 0.016 0.000 0.221 245 A C 2.284 179.948 177.584 0.133 0.000 1.178 245 A CA 1.278 53.405 52.037 0.151 0.000 0.642 245 A CB -0.562 18.561 19.000 0.206 0.000 0.816 245 A HN 0.752 nan 8.150 nan 0.000 0.453 246 L N -1.179 120.110 121.223 0.110 0.000 2.191 246 L HA -0.142 4.208 4.340 0.016 0.000 0.212 246 L C 2.818 179.736 176.870 0.080 0.000 1.103 246 L CA 0.825 55.720 54.840 0.091 0.000 0.769 246 L CB -0.695 41.407 42.059 0.072 0.000 0.908 246 L HN 0.424 nan 8.230 nan 0.000 0.438 247 A N 0.233 123.104 122.820 0.086 0.000 2.216 247 A HA 0.227 4.557 4.320 0.016 0.000 0.214 247 A C 1.626 179.256 177.584 0.076 0.000 1.160 247 A CA 0.923 53.008 52.037 0.079 0.000 0.725 247 A CB -0.763 18.295 19.000 0.097 0.000 0.784 247 A HN 0.534 nan 8.150 nan 0.000 0.472 248 G N -0.198 108.651 108.800 0.082 0.000 2.569 248 G HA2 -0.414 3.556 3.960 0.016 0.000 0.259 248 G HA3 -0.414 3.556 3.960 0.016 0.000 0.259 248 G C 0.619 175.559 174.900 0.066 0.000 1.263 248 G CA 0.477 45.618 45.100 0.069 0.000 0.928 248 G HN 0.621 nan 8.290 nan 0.000 0.572 249 N N 0.932 119.660 118.700 0.046 0.000 2.430 249 N HA 0.140 4.890 4.740 0.016 0.000 0.186 249 N C 2.528 178.066 175.510 0.046 0.000 1.032 249 N CA 2.376 55.449 53.050 0.038 0.000 0.893 249 N CB -0.497 38.002 38.487 0.020 0.000 0.957 249 N HN 1.181 nan 8.380 nan 0.000 0.442 250 A N 0.464 123.315 122.820 0.053 0.000 2.024 250 A HA -0.152 4.178 4.320 0.016 0.000 0.220 250 A C 2.234 179.887 177.584 0.114 0.000 1.164 250 A CA 1.013 53.086 52.037 0.059 0.000 0.643 250 A CB -0.749 18.279 19.000 0.046 0.000 0.806 250 A HN 0.518 nan 8.150 nan 0.000 0.451 251 I N -0.644 120.014 120.570 0.146 0.000 2.286 251 I HA -0.203 3.976 4.170 0.016 0.000 0.248 251 I C 2.120 178.333 176.117 0.161 0.000 1.115 251 I CA 1.264 62.710 61.300 0.242 0.000 1.392 251 I CB 0.076 38.213 38.000 0.228 0.000 1.065 251 I HN 0.195 nan 8.210 nan 0.000 0.418 252 V N 1.139 121.091 119.914 0.063 0.000 2.346 252 V HA -0.192 3.938 4.120 0.016 0.000 0.244 252 V C 2.948 179.026 176.094 -0.027 0.000 1.037 252 V CA 2.150 64.439 62.300 -0.018 0.000 1.029 252 V CB -1.087 30.732 31.823 -0.007 0.000 0.663 252 V HN 0.608 nan 8.190 nan 0.000 0.454 253 E N -0.400 119.810 120.200 0.017 0.000 2.153 253 E HA -0.329 4.031 4.350 0.016 0.000 0.194 253 E C 1.974 178.608 176.600 0.057 0.000 0.988 253 E CA 1.773 58.184 56.400 0.018 0.000 0.811 253 E CB -0.593 29.117 29.700 0.016 0.000 0.746 253 E HN 0.780 nan 8.360 nan 0.000 0.466 254 Q N -0.681 119.208 119.800 0.149 0.000 2.020 254 Q HA 0.014 4.364 4.340 0.016 0.000 0.202 254 Q C 2.723 178.861 176.000 0.230 0.000 0.982 254 Q CA 1.390 57.414 55.803 0.367 0.000 0.838 254 Q CB -0.237 28.909 28.738 0.681 0.000 0.899 254 Q HN 0.597 nan 8.270 nan 0.000 0.423 255 A N 1.240 123.949 122.820 -0.185 0.000 1.908 255 A HA -0.236 4.093 4.320 0.016 0.000 0.218 255 A C 1.995 179.464 177.584 -0.191 0.000 1.181 255 A CA 1.457 53.124 52.037 -0.617 0.000 0.627 255 A CB -0.522 17.826 19.000 -1.086 0.000 0.818 255 A HN 0.225 nan 8.150 nan 0.000 0.445 256 R N -0.740 119.687 120.500 -0.123 0.000 2.113 256 R HA -0.237 4.113 4.340 0.016 0.000 0.244 256 R C 2.531 178.808 176.300 -0.038 0.000 1.142 256 R CA 2.130 58.190 56.100 -0.068 0.000 0.953 256 R CB -0.397 29.876 30.300 -0.046 0.000 0.860 256 R HN 0.730 nan 8.270 nan 0.000 0.438 257 Q N -0.673 119.108 119.800 -0.032 0.000 2.020 257 Q HA -0.152 4.198 4.340 0.016 0.000 0.202 257 Q C 1.975 177.909 176.000 -0.109 0.000 0.982 257 Q CA 1.603 57.356 55.803 -0.083 0.000 0.838 257 Q CB -0.161 28.511 28.738 -0.110 0.000 0.899 257 Q HN 0.244 nan 8.270 nan 0.000 0.423 258 F N 1.019 120.963 119.950 -0.009 0.000 2.171 258 F HA -0.187 4.351 4.527 0.017 0.000 0.300 258 F C 2.098 177.873 175.800 -0.043 0.000 1.090 258 F CA 1.120 59.104 58.000 -0.028 0.000 1.293 258 F CB -0.412 38.597 39.000 0.014 0.000 1.013 258 F HN 0.121 nan 8.300 nan 0.000 0.486 259 N N 0.583 119.345 118.700 0.103 0.000 2.309 259 N HA -0.193 4.557 4.740 0.016 0.000 0.182 259 N C 1.672 177.189 175.510 0.011 0.000 1.018 259 N CA 1.297 54.363 53.050 0.026 0.000 0.876 259 N CB -0.225 38.242 38.487 -0.033 0.000 0.972 259 N HN 0.572 nan 8.380 nan 0.000 0.434 260 E N -1.398 118.806 120.200 0.007 0.000 2.447 260 E HA 0.131 4.491 4.350 0.016 0.000 0.195 260 E C 1.452 178.055 176.600 0.004 0.000 1.028 260 E CA 0.454 56.852 56.400 -0.004 0.000 0.876 260 E CB 0.080 29.770 29.700 -0.016 0.000 0.885 260 E HN 0.262 nan 8.360 nan 0.000 0.500 261 A N 1.054 123.888 122.820 0.023 0.000 1.887 261 A HA 0.231 4.561 4.320 0.016 0.000 0.212 261 A C 1.007 178.613 177.584 0.038 0.000 1.198 261 A CA 0.828 52.883 52.037 0.031 0.000 0.628 261 A CB 0.545 19.573 19.000 0.047 0.000 0.847 261 A HN 0.227 nan 8.150 nan 0.000 0.449 262 V N 0.636 120.583 119.914 0.055 0.000 2.711 262 V HA 0.368 4.498 4.120 0.016 0.000 0.304 262 V C -0.690 175.415 176.094 0.019 0.000 1.097 262 V CA -1.002 61.316 62.300 0.030 0.000 0.906 262 V CB 1.646 33.488 31.823 0.032 0.000 1.015 262 V HN 0.440 nan 8.190 nan 0.000 0.427 263 K N 6.204 126.600 120.400 -0.006 0.000 2.451 263 K HA 0.250 4.580 4.320 0.016 0.000 0.280 263 K C -0.622 175.959 176.600 -0.032 0.000 1.020 263 K CA -0.074 56.201 56.287 -0.020 0.000 1.008 263 K CB 0.407 32.890 32.500 -0.029 0.000 0.917 263 K HN 0.732 nan 8.250 nan 0.000 0.478 264 I N 4.757 125.307 120.570 -0.034 0.000 2.342 264 I HA -0.002 4.178 4.170 0.016 0.000 0.291 264 I C 0.730 176.813 176.117 -0.056 0.000 1.010 264 I CA -0.347 60.926 61.300 -0.044 0.000 1.308 264 I CB 1.346 39.323 38.000 -0.037 0.000 1.400 264 I HN 0.690 nan 8.210 nan 0.000 0.488 265 D N 4.246 124.604 120.400 -0.069 0.000 2.277 265 D HA 0.165 4.815 4.640 0.016 0.000 0.209 265 D C 0.765 177.029 176.300 -0.059 0.000 0.970 265 D CA 0.536 54.498 54.000 -0.064 0.000 0.874 265 D CB 0.691 41.448 40.800 -0.072 0.000 0.982 265 D HN 0.667 nan 8.370 nan 0.000 0.504 266 G N -0.166 108.596 108.800 -0.063 0.000 2.692 266 G HA2 0.631 4.600 3.960 0.016 0.000 0.291 266 G HA3 0.631 4.600 3.960 0.016 0.000 0.291 266 G C -1.425 173.464 174.900 -0.019 0.000 1.423 266 G CA -0.608 44.461 45.100 -0.052 0.000 0.843 266 G HN -0.027 nan 8.290 nan 0.000 0.486 267 I N 0.365 120.932 120.570 -0.005 0.000 2.608 267 I HA 0.497 4.677 4.170 0.016 0.000 0.295 267 I C -0.688 175.445 176.117 0.027 0.000 1.049 267 I CA -0.847 60.491 61.300 0.063 0.000 1.063 267 I CB 2.493 40.538 38.000 0.076 0.000 1.248 267 I HN 0.184 nan 8.210 nan 0.000 0.424 268 I N 6.389 126.986 120.570 0.044 0.000 2.439 268 I HA 0.384 4.564 4.170 0.016 0.000 0.285 268 I C -0.652 175.468 176.117 0.005 0.000 1.021 268 I CA -0.510 60.812 61.300 0.035 0.000 1.091 268 I CB 1.608 39.650 38.000 0.070 0.000 1.242 268 I HN 0.273 nan 8.210 nan 0.000 0.439 269 L N 5.739 126.971 121.223 0.015 0.000 2.325 269 L HA 0.567 4.917 4.340 0.016 0.000 0.279 269 L C 0.511 177.411 176.870 0.050 0.000 1.054 269 L CA -0.404 54.462 54.840 0.044 0.000 0.804 269 L CB 1.791 43.894 42.059 0.073 0.000 1.200 269 L HN 0.616 nan 8.230 nan 0.000 0.436 270 T N -1.976 112.607 114.554 0.048 0.000 2.940 270 T HA 0.428 4.788 4.350 0.016 0.000 0.288 270 T C -0.067 174.678 174.700 0.074 0.000 1.045 270 T CA -0.889 61.236 62.100 0.042 0.000 1.018 270 T CB 1.660 70.529 68.868 0.001 0.000 1.151 270 T HN 0.645 nan 8.240 nan 0.000 0.529 271 K N 0.267 120.705 120.400 0.063 0.000 3.129 271 K HA -0.127 4.202 4.320 0.016 0.000 0.273 271 K C 0.879 177.540 176.600 0.102 0.000 1.123 271 K CA 0.217 56.546 56.287 0.069 0.000 0.800 271 K CB -1.580 30.956 32.500 0.060 0.000 1.238 271 K HN 0.435 nan 8.250 nan 0.000 0.492 272 L N 1.236 122.541 121.223 0.136 0.000 2.201 272 L HA -0.156 4.194 4.340 0.016 0.000 0.212 272 L C 2.406 179.315 176.870 0.064 0.000 1.105 272 L CA 2.246 57.189 54.840 0.172 0.000 0.775 272 L CB -0.959 41.278 42.059 0.298 0.000 0.913 272 L HN 0.466 nan 8.230 nan 0.000 0.440 273 D N 0.165 120.601 120.400 0.061 0.000 2.265 273 D HA -0.184 4.466 4.640 0.016 0.000 0.208 273 D C 1.448 177.751 176.300 0.004 0.000 0.977 273 D CA 1.328 55.342 54.000 0.024 0.000 0.871 273 D CB 0.156 40.976 40.800 0.032 0.000 0.925 273 D HN 0.289 nan 8.370 nan 0.000 0.485 274 A N 0.074 122.908 122.820 0.024 0.000 2.508 274 A HA 0.096 4.426 4.320 0.016 0.000 0.257 274 A C 0.270 177.876 177.584 0.037 0.000 1.226 274 A CA -0.351 51.700 52.037 0.023 0.000 0.947 274 A CB 0.267 19.285 19.000 0.030 0.000 1.079 274 A HN -0.012 nan 8.150 nan 0.000 0.531 275 D N 0.906 121.336 120.400 0.051 0.000 2.393 275 D HA 0.501 5.151 4.640 0.016 0.000 0.232 275 D C 0.909 177.265 176.300 0.093 0.000 1.192 275 D CA 0.431 54.501 54.000 0.116 0.000 0.882 275 D CB 1.096 42.049 40.800 0.256 0.000 1.038 275 D HN 0.145 nan 8.370 nan 0.000 0.499 276 A N 4.342 127.210 122.820 0.080 0.000 2.251 276 A HA 0.055 4.385 4.320 0.016 0.000 0.209 276 A C 1.704 179.349 177.584 0.102 0.000 1.187 276 A CA 0.334 52.406 52.037 0.058 0.000 0.823 276 A CB 0.083 19.101 19.000 0.031 0.000 0.846 276 A HN 0.571 nan 8.150 nan 0.000 0.486 277 R N -2.124 118.470 120.500 0.158 0.000 2.125 277 R HA 0.396 4.745 4.340 0.016 0.000 0.195 277 R C 1.555 177.942 176.300 0.144 0.000 1.138 277 R CA 0.573 56.749 56.100 0.126 0.000 1.123 277 R CB -0.313 30.040 30.300 0.088 0.000 1.049 277 R HN 0.603 nan 8.270 nan 0.000 0.503 278 G N 0.228 109.140 108.800 0.187 0.000 2.199 278 G HA2 -0.288 3.682 3.960 0.016 0.000 0.254 278 G HA3 -0.288 3.682 3.960 0.016 0.000 0.254 278 G C 1.003 175.840 174.900 -0.105 0.000 0.982 278 G CA 0.397 45.462 45.100 -0.057 0.000 0.632 278 G HN 0.512 nan 8.290 nan 0.000 0.529 279 G N 0.634 109.423 108.800 -0.019 0.000 2.442 279 G HA2 0.180 4.150 3.960 0.016 0.000 0.219 279 G HA3 0.180 4.150 3.960 0.016 0.000 0.219 279 G C 1.926 176.812 174.900 -0.023 0.000 1.141 279 G CA 2.682 47.767 45.100 -0.025 0.000 0.763 279 G HN 1.597 nan 8.290 nan 0.000 0.554 280 A N 1.043 123.867 122.820 0.006 0.000 1.898 280 A HA 0.444 4.773 4.320 0.016 0.000 0.214 280 A C 2.808 180.386 177.584 -0.009 0.000 1.183 280 A CA 1.833 53.879 52.037 0.015 0.000 0.622 280 A CB -0.781 18.252 19.000 0.056 0.000 0.824 280 A HN 0.774 nan 8.150 nan 0.000 0.444 281 A N -0.401 122.417 122.820 -0.004 0.000 1.986 281 A HA -0.099 4.231 4.320 0.016 0.000 0.220 281 A C 2.101 179.577 177.584 -0.180 0.000 1.171 281 A CA 1.845 53.856 52.037 -0.045 0.000 0.640 281 A CB -0.527 18.504 19.000 0.051 0.000 0.811 281 A HN 0.754 nan 8.150 nan 0.000 0.451 282 L N -0.953 120.179 121.223 -0.151 0.000 2.179 282 L HA 0.063 4.413 4.340 0.016 0.000 0.208 282 L C 2.183 178.967 176.870 -0.144 0.000 1.096 282 L CA 2.400 57.123 54.840 -0.194 0.000 0.779 282 L CB -0.261 41.768 42.059 -0.051 0.000 0.922 282 L HN 0.199 nan 8.230 nan 0.000 0.443 283 S N -0.849 114.799 115.700 -0.088 0.000 2.470 283 S HA 0.118 4.598 4.470 0.016 0.000 0.222 283 S C 1.858 176.452 174.600 -0.009 0.000 1.024 283 S CA 0.704 58.874 58.200 -0.050 0.000 0.931 283 S CB -0.070 63.108 63.200 -0.037 0.000 0.791 283 S HN 0.482 nan 8.310 nan 0.000 0.513 284 I N 2.168 122.717 120.570 -0.035 0.000 2.439 284 I HA -0.149 4.031 4.170 0.016 0.000 0.251 284 I C 2.360 178.452 176.117 -0.041 0.000 1.139 284 I CA 1.209 62.489 61.300 -0.033 0.000 1.438 284 I CB -0.155 37.829 38.000 -0.027 0.000 1.085 284 I HN 0.386 nan 8.210 nan 0.000 0.427 285 S N -0.167 115.496 115.700 -0.062 0.000 2.402 285 S HA -0.283 4.197 4.470 0.016 0.000 0.229 285 S C 2.103 176.701 174.600 -0.003 0.000 1.021 285 S CA 0.984 59.152 58.200 -0.055 0.000 0.974 285 S CB -0.850 62.297 63.200 -0.087 0.000 0.800 285 S HN 0.651 nan 8.310 nan 0.000 0.484 286 Y N 1.980 122.230 120.300 -0.083 0.000 2.184 286 Y HA 0.020 4.580 4.550 0.017 0.000 0.290 286 Y C 2.375 178.239 175.900 -0.061 0.000 1.129 286 Y CA 1.514 59.576 58.100 -0.064 0.000 1.144 286 Y CB -0.362 38.063 38.460 -0.059 0.000 0.995 286 Y HN 0.142 nan 8.280 nan 0.000 0.513 287 V N 0.362 120.357 119.914 0.135 0.000 2.407 287 V HA -0.289 3.841 4.120 0.016 0.000 0.248 287 V C 1.982 178.038 176.094 -0.063 0.000 1.055 287 V CA 1.611 63.939 62.300 0.047 0.000 1.049 287 V CB -0.450 31.399 31.823 0.043 0.000 0.662 287 V HN 0.440 nan 8.190 nan 0.000 0.455 288 I N -0.730 119.791 120.570 -0.082 0.000 3.427 288 I HA 0.110 4.290 4.170 0.016 0.000 0.288 288 I C 1.104 177.153 176.117 -0.112 0.000 1.249 288 I CA 0.680 61.916 61.300 -0.108 0.000 1.421 288 I CB -0.842 37.077 38.000 -0.135 0.000 1.086 288 I HN 0.381 nan 8.210 nan 0.000 0.448 289 D N 1.885 122.209 120.400 -0.127 0.000 2.746 289 D HA -0.163 4.487 4.640 0.016 0.000 0.236 289 D C -0.096 176.149 176.300 -0.092 0.000 1.129 289 D CA 0.854 54.776 54.000 -0.131 0.000 0.691 289 D CB -0.670 40.044 40.800 -0.144 0.000 1.077 289 D HN 0.447 nan 8.370 nan 0.000 0.432 290 A N 0.021 122.792 122.820 -0.081 0.000 2.449 290 A HA 0.781 5.110 4.320 0.016 0.000 0.302 290 A C -2.768 174.779 177.584 -0.062 0.000 1.048 290 A CA -1.328 50.669 52.037 -0.066 0.000 0.708 290 A CB 1.887 20.849 19.000 -0.064 0.000 1.274 290 A HN 0.054 nan 8.150 nan 0.000 0.410 291 P HA 0.370 nan 4.420 nan 0.000 0.275 291 P C -0.595 176.653 177.300 -0.087 0.000 1.228 291 P CA -0.088 62.984 63.100 -0.047 0.000 0.786 291 P CB 0.454 32.139 31.700 -0.024 0.000 0.927 292 I N 2.890 123.365 120.570 -0.158 0.000 2.396 292 I HA 0.049 4.229 4.170 0.016 0.000 0.289 292 I C 1.509 177.522 176.117 -0.173 0.000 1.056 292 I CA -0.031 61.103 61.300 -0.277 0.000 1.365 292 I CB 0.361 37.913 38.000 -0.747 0.000 1.407 292 I HN 0.272 nan 8.210 nan 0.000 0.509 293 L N 6.089 127.208 121.223 -0.174 0.000 2.316 293 L HA 0.273 4.623 4.340 0.016 0.000 0.207 293 L C -0.097 176.334 176.870 -0.732 0.000 1.070 293 L CA 0.668 55.285 54.840 -0.371 0.000 0.820 293 L CB -0.061 41.829 42.059 -0.282 0.000 0.992 293 L HN 0.375 nan 8.230 nan 0.000 0.466 294 F N -0.871 119.006 119.950 -0.121 0.000 2.643 294 F HA 0.598 5.133 4.527 0.014 0.000 0.314 294 F C -0.512 175.215 175.800 -0.123 0.000 1.096 294 F CA -1.298 56.612 58.000 -0.151 0.000 0.953 294 F CB 1.910 40.759 39.000 -0.251 0.000 1.345 294 F HN -0.395 nan 8.300 nan 0.000 0.468 295 V N -0.699 119.260 119.914 0.075 0.000 2.789 295 V HA 0.973 5.103 4.120 0.016 0.000 0.311 295 V C -0.324 175.783 176.094 0.022 0.000 1.073 295 V CA -0.897 61.422 62.300 0.031 0.000 0.921 295 V CB 1.249 33.084 31.823 0.020 0.000 1.009 295 V HN 0.993 nan 8.190 nan 0.000 0.426 296 G N 1.260 110.083 108.800 0.037 0.000 2.356 296 G HA2 0.554 4.524 3.960 0.016 0.000 0.298 296 G HA3 0.554 4.524 3.960 0.016 0.000 0.298 296 G C 0.087 175.019 174.900 0.053 0.000 1.145 296 G CA 0.061 45.175 45.100 0.024 0.000 0.850 296 G HN 1.965 nan 8.290 nan 0.000 0.487 297 V N 0.162 120.103 119.914 0.045 0.000 2.841 297 V HA 0.780 4.910 4.120 0.016 0.000 0.363 297 V C 0.514 176.634 176.094 0.044 0.000 1.330 297 V CA 0.116 62.456 62.300 0.066 0.000 1.207 297 V CB -0.301 31.578 31.823 0.092 0.000 1.318 297 V HN 1.629 nan 8.190 nan 0.000 0.603 298 G N 0.356 109.171 108.800 0.025 0.000 2.356 298 G HA2 0.212 4.182 3.960 0.016 0.000 0.300 298 G HA3 0.212 4.182 3.960 0.016 0.000 0.300 298 G C -0.639 174.253 174.900 -0.014 0.000 1.331 298 G CA -0.064 45.040 45.100 0.007 0.000 0.905 298 G HN 0.084 nan 8.290 nan 0.000 0.587 299 Q N -0.673 119.104 119.800 -0.037 0.000 2.282 299 Q HA 0.267 4.617 4.340 0.016 0.000 0.206 299 Q C 1.297 177.204 176.000 -0.155 0.000 0.878 299 Q CA 0.310 56.071 55.803 -0.070 0.000 0.944 299 Q CB 1.331 30.033 28.738 -0.060 0.000 1.100 299 Q HN 0.758 nan 8.270 nan 0.000 0.509 300 G N -0.615 108.109 108.800 -0.128 0.000 2.467 300 G HA2 0.065 4.035 3.960 0.016 0.000 0.257 300 G HA3 0.065 4.035 3.960 0.016 0.000 0.257 300 G C -0.261 174.571 174.900 -0.113 0.000 1.227 300 G CA -0.379 44.612 45.100 -0.182 0.000 0.835 300 G HN 0.261 nan 8.290 nan 0.000 0.556 301 Y N -0.352 119.964 120.300 0.028 0.000 2.639 301 Y HA -0.086 4.473 4.550 0.017 0.000 0.297 301 Y C 2.157 178.076 175.900 0.032 0.000 1.151 301 Y CA 0.755 58.867 58.100 0.020 0.000 1.335 301 Y CB 0.422 38.901 38.460 0.031 0.000 0.994 301 Y HN 0.598 nan 8.280 nan 0.000 0.548 302 D N -1.808 118.687 120.400 0.159 0.000 2.398 302 D HA -0.045 4.605 4.640 0.016 0.000 0.210 302 D C -0.112 176.250 176.300 0.104 0.000 1.094 302 D CA 0.160 54.245 54.000 0.142 0.000 0.839 302 D CB -0.274 40.603 40.800 0.129 0.000 0.963 302 D HN 0.147 nan 8.370 nan 0.000 0.506 303 D N 1.463 121.903 120.400 0.067 0.000 2.982 303 D HA 0.116 4.765 4.640 0.016 0.000 0.238 303 D C -0.238 176.081 176.300 0.032 0.000 1.168 303 D CA 0.115 54.142 54.000 0.045 0.000 0.947 303 D CB 0.160 40.973 40.800 0.022 0.000 1.147 303 D HN 0.272 nan 8.370 nan 0.000 0.450 304 L N 0.678 121.925 121.223 0.041 0.000 2.408 304 L HA 0.496 4.846 4.340 0.016 0.000 0.268 304 L C -0.903 175.990 176.870 0.039 0.000 0.986 304 L CA -0.627 54.209 54.840 -0.006 0.000 0.820 304 L CB 2.684 44.680 42.059 -0.106 0.000 1.303 304 L HN -0.016 nan 8.230 nan 0.000 0.411 305 R N 5.905 126.422 120.500 0.028 0.000 2.514 305 R HA 0.520 4.870 4.340 0.016 0.000 0.296 305 R C -2.722 173.592 176.300 0.024 0.000 1.012 305 R CA -1.545 54.557 56.100 0.004 0.000 0.897 305 R CB 2.282 32.467 30.300 -0.192 0.000 1.184 305 R HN 0.326 nan 8.270 nan 0.000 0.440 306 P HA -0.092 nan 4.420 nan 0.000 0.260 306 P C -0.878 176.299 177.300 -0.206 0.000 1.172 306 P CA 0.349 63.303 63.100 -0.244 0.000 0.760 306 P CB 0.090 31.752 31.700 -0.063 0.000 0.773 307 F N 2.260 121.973 119.950 -0.395 0.000 2.418 307 F HA 0.459 4.994 4.527 0.014 0.000 0.341 307 F C 0.574 176.312 175.800 -0.103 0.000 1.120 307 F CA 0.416 58.273 58.000 -0.237 0.000 1.232 307 F CB 0.653 39.546 39.000 -0.178 0.000 1.175 307 F HN 0.343 nan 8.300 nan 0.000 0.569 308 E N 3.106 122.800 120.200 -0.843 0.000 2.321 308 E HA 0.467 4.827 4.350 0.016 0.000 0.281 308 E C 0.182 176.414 176.600 -0.614 0.000 0.910 308 E CA -0.244 55.839 56.400 -0.529 0.000 0.770 308 E CB 0.778 30.377 29.700 -0.168 0.000 1.225 308 E HN 0.882 nan 8.360 nan 0.000 0.417 309 K N 0.688 120.858 120.400 -0.382 0.000 2.089 309 K HA -0.250 4.080 4.320 0.016 0.000 0.210 309 K C 1.877 178.517 176.600 0.066 0.000 1.048 309 K CA 2.467 58.687 56.287 -0.111 0.000 0.926 309 K CB -0.478 32.032 32.500 0.016 0.000 0.714 309 K HN 0.638 nan 8.250 nan 0.000 0.448 310 E N -0.853 119.375 120.200 0.046 0.000 2.077 310 E HA -0.140 4.220 4.350 0.016 0.000 0.193 310 E C 1.731 178.428 176.600 0.162 0.000 0.989 310 E CA 1.517 57.979 56.400 0.103 0.000 0.800 310 E CB -0.483 29.263 29.700 0.075 0.000 0.746 310 E HN 0.766 nan 8.360 nan 0.000 0.452 311 W N -0.415 120.869 121.300 -0.026 0.000 2.374 311 W HA -0.193 4.478 4.660 0.018 0.000 0.288 311 W C 1.781 178.377 176.519 0.128 0.000 1.218 311 W CA 1.517 58.879 57.345 0.029 0.000 1.245 311 W CB -0.420 29.040 29.460 -0.001 0.000 1.126 311 W HN 0.163 nan 8.180 nan 0.000 0.545 312 F N 0.508 120.550 119.950 0.153 0.000 2.098 312 F HA -0.099 4.438 4.527 0.017 0.000 0.294 312 F C 2.124 177.933 175.800 0.016 0.000 1.107 312 F CA 2.108 60.167 58.000 0.098 0.000 1.234 312 F CB -0.712 38.512 39.000 0.373 0.000 1.002 312 F HN -0.217 nan 8.300 nan 0.000 0.472 313 L N 0.675 122.064 121.223 0.277 0.000 2.046 313 L HA -0.168 4.181 4.340 0.016 0.000 0.208 313 L C 2.841 179.818 176.870 0.180 0.000 1.077 313 L CA 1.695 56.721 54.840 0.311 0.000 0.747 313 L CB -1.588 40.701 42.059 0.382 0.000 0.896 313 L HN 0.326 nan 8.230 nan 0.000 0.432 314 E N 0.602 120.834 120.200 0.053 0.000 2.396 314 E HA -0.229 4.130 4.350 0.016 0.000 0.200 314 E C 2.151 178.666 176.600 -0.143 0.000 1.023 314 E CA 1.453 57.843 56.400 -0.017 0.000 0.857 314 E CB -0.613 29.065 29.700 -0.037 0.000 0.775 314 E HN 0.557 nan 8.360 nan 0.000 0.525 315 R N -1.121 119.203 120.500 -0.293 0.000 2.307 315 R HA 0.306 4.656 4.340 0.016 0.000 0.200 315 R C 2.035 178.125 176.300 -0.349 0.000 0.893 315 R CA 0.753 56.615 56.100 -0.397 0.000 1.042 315 R CB 0.337 30.232 30.300 -0.676 0.000 1.059 315 R HN 0.641 nan 8.270 nan 0.000 0.530 316 I N -3.185 117.122 120.570 -0.438 0.000 3.927 316 I HA 0.364 4.544 4.170 0.016 0.000 0.332 316 I C -0.176 175.442 176.117 -0.832 0.000 1.485 316 I CA 0.119 61.049 61.300 -0.618 0.000 1.131 316 I CB 0.324 37.831 38.000 -0.822 0.000 1.092 316 I HN -0.126 nan 8.210 nan 0.000 0.410 317 F N 1.198 121.098 119.950 -0.083 0.000 1.835 317 F HA 0.535 5.072 4.527 0.016 0.000 0.231 317 F C 1.565 177.340 175.800 -0.042 0.000 1.216 317 F CA 0.218 58.192 58.000 -0.043 0.000 1.310 317 F CB -0.706 38.279 39.000 -0.025 0.000 1.827 317 F HN -0.023 nan 8.300 nan 0.000 0.352 318 G N 0.000 108.899 108.800 0.164 0.000 5.446 318 G HA2 0.000 3.970 3.960 0.016 0.000 0.244 318 G HA3 0.000 3.970 3.960 0.016 0.000 0.244 318 G CA 0.000 45.143 45.100 0.071 0.000 0.502 318 G HN 0.000 nan 8.290 nan 0.000 0.925