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 1og0_1_A DATA FIRST_RESID 18 DATA SEQUENCE GAEEDVRILG YDPLASPALL QVQIPATPTS LETAKRGRRE AIDIITGKDD DATA SEQUENCE RVLVIVGPCS IHDLEAAQEY ALRLKKLSDE LKGDLSIIMR AYLXXXXXXX DATA SEQUENCE XWKGLINDPD VNNTFNINKG LQSARQLFVN LTNIGLPIGS EMLDTISPQY DATA SEQUENCE LADLVSFGAI GARTTESQLH RELASGLSFP VGFKNGTDGT LNVAVDACQA DATA SEQUENCE AAHSHHFMSV TKHGVAAITT TKGNEHCFVI LRGGKKGTNY DAKSVAEAKA DATA SEQUENCE QLPAGSNGLM IDYSHGNSNK DFRNQPKVND VVCEQIANGE NAITGVMIES DATA SEQUENCE NINEGNQGIP AEGKAGLKYG VSITDACIGW ETTEDVLRKL AAAVRQRREV DATA SEQUENCE NKK 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 18 G HA2 0.000 nan 3.960 nan 0.000 0.244 18 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 18 G C 0.000 174.903 174.900 0.004 0.000 0.946 18 G CA 0.000 45.102 45.100 0.003 0.000 0.502 19 A N -0.927 121.897 122.820 0.005 0.000 2.806 19 A HA 0.860 5.182 4.320 0.003 0.000 0.254 19 A C 0.069 177.658 177.584 0.008 0.000 1.437 19 A CA 0.409 52.450 52.037 0.007 0.000 0.903 19 A CB 1.107 20.111 19.000 0.008 0.000 1.609 19 A HN 0.692 nan 8.150 nan 0.000 0.505 20 E N -0.145 120.061 120.200 0.010 0.000 3.990 20 E HA 0.175 4.527 4.350 0.003 0.000 0.246 20 E C -0.931 175.677 176.600 0.013 0.000 1.179 20 E CA -0.019 56.387 56.400 0.010 0.000 1.287 20 E CB 0.136 29.840 29.700 0.007 0.000 1.241 20 E HN 0.712 nan 8.360 nan 0.000 0.406 21 E N 0.280 120.491 120.200 0.019 0.000 2.292 21 E HA 0.149 4.501 4.350 0.003 0.000 0.258 21 E C -0.048 176.572 176.600 0.032 0.000 1.115 21 E CA -0.660 55.756 56.400 0.026 0.000 0.929 21 E CB 0.641 30.361 29.700 0.033 0.000 1.161 21 E HN 0.198 nan 8.360 nan 0.000 0.453 22 D N -0.076 120.348 120.400 0.040 0.000 2.997 22 D HA -0.196 4.446 4.640 0.003 0.000 0.226 22 D C 1.378 177.684 176.300 0.010 0.000 1.189 22 D CA 0.973 54.995 54.000 0.037 0.000 0.834 22 D CB -1.323 39.532 40.800 0.093 0.000 1.105 22 D HN 0.357 nan 8.370 nan 0.000 0.415 23 V N -2.071 117.846 119.914 0.005 0.000 2.688 23 V HA -0.166 3.956 4.120 0.003 0.000 0.256 23 V C 1.815 177.899 176.094 -0.017 0.000 1.084 23 V CA 1.474 63.772 62.300 -0.003 0.000 1.103 23 V CB -0.318 31.504 31.823 -0.002 0.000 0.688 23 V HN 0.185 nan 8.190 nan 0.000 0.480 24 R N -0.071 120.413 120.500 -0.026 0.000 2.468 24 R HA 0.425 4.767 4.340 0.003 0.000 0.280 24 R C -0.314 175.942 176.300 -0.072 0.000 0.963 24 R CA -0.281 55.794 56.100 -0.043 0.000 1.083 24 R CB 0.597 30.875 30.300 -0.038 0.000 1.200 24 R HN 0.378 nan 8.270 nan 0.000 0.541 25 I N 2.208 122.731 120.570 -0.078 0.000 2.306 25 I HA 0.086 4.257 4.170 0.003 0.000 0.288 25 I C 1.380 177.417 176.117 -0.134 0.000 1.036 25 I CA -0.220 60.990 61.300 -0.150 0.000 1.221 25 I CB 1.270 39.162 38.000 -0.180 0.000 1.385 25 I HN 0.077 nan 8.210 nan 0.000 0.472 26 L N 5.290 126.427 121.223 -0.144 0.000 2.275 26 L HA 0.095 4.437 4.340 0.003 0.000 0.215 26 L C 1.040 177.852 176.870 -0.097 0.000 1.119 26 L CA 0.441 55.219 54.840 -0.103 0.000 0.790 26 L CB -0.318 41.680 42.059 -0.101 0.000 0.919 26 L HN 0.833 nan 8.230 nan 0.000 0.443 27 G N -2.052 106.641 108.800 -0.178 0.000 2.337 27 G HA2 0.173 4.135 3.960 0.003 0.000 0.310 27 G HA3 0.173 4.135 3.960 0.003 0.000 0.310 27 G C -1.757 173.016 174.900 -0.211 0.000 1.534 27 G CA -0.924 44.111 45.100 -0.107 0.000 0.982 27 G HN -0.179 nan 8.290 nan 0.000 0.672 28 Y N 0.221 120.513 120.300 -0.013 0.000 2.496 28 Y HA 0.702 5.254 4.550 0.003 0.000 0.331 28 Y C 0.255 176.151 175.900 -0.006 0.000 1.140 28 Y CA -0.618 57.476 58.100 -0.010 0.000 1.166 28 Y CB 1.911 40.368 38.460 -0.005 0.000 1.249 28 Y HN 0.390 nan 8.280 nan 0.000 0.479 29 D N 1.662 122.156 120.400 0.156 0.000 2.738 29 D HA 0.291 4.933 4.640 0.003 0.000 0.237 29 D C -2.544 173.807 176.300 0.085 0.000 1.123 29 D CA -1.325 52.730 54.000 0.091 0.000 0.856 29 D CB 1.795 42.625 40.800 0.050 0.000 1.552 29 D HN 0.328 nan 8.370 nan 0.000 0.480 30 P HA 0.167 nan 4.420 nan 0.000 0.268 30 P C -0.860 176.472 177.300 0.053 0.000 1.204 30 P CA -0.435 62.697 63.100 0.053 0.000 0.768 30 P CB 0.878 32.602 31.700 0.041 0.000 0.842 31 L N 2.831 124.091 121.223 0.062 0.000 2.376 31 L HA 0.611 4.953 4.340 0.003 0.000 0.275 31 L C -0.232 176.696 176.870 0.097 0.000 0.987 31 L CA -0.870 54.011 54.840 0.069 0.000 0.828 31 L CB 1.552 43.657 42.059 0.077 0.000 1.249 31 L HN 0.578 nan 8.230 nan 0.000 0.409 32 A N 3.393 126.273 122.820 0.100 0.000 2.540 32 A HA 0.451 4.772 4.320 0.003 0.000 0.239 32 A C 0.581 178.288 177.584 0.204 0.000 1.061 32 A CA 0.503 52.614 52.037 0.123 0.000 0.758 32 A CB -0.278 18.788 19.000 0.111 0.000 0.991 32 A HN 0.986 nan 8.150 nan 0.000 0.502 33 S N 2.690 118.462 115.700 0.120 0.000 2.600 33 S HA 0.343 4.814 4.470 0.003 0.000 0.265 33 S C -1.874 172.647 174.600 -0.130 0.000 1.325 33 S CA -0.655 57.566 58.200 0.036 0.000 1.002 33 S CB 0.511 63.711 63.200 0.000 0.000 0.921 33 S HN 0.443 nan 8.310 nan 0.000 0.554 34 P HA -0.061 nan 4.420 nan 0.000 0.214 34 P C 1.739 178.825 177.300 -0.357 0.000 1.163 34 P CA 2.080 64.664 63.100 -0.860 0.000 0.883 34 P CB -0.326 30.828 31.700 -0.911 0.000 0.788 35 A N -0.677 121.947 122.820 -0.327 0.000 1.917 35 A HA -0.232 4.089 4.320 0.003 0.000 0.219 35 A C 2.185 179.688 177.584 -0.136 0.000 1.182 35 A CA 1.872 53.748 52.037 -0.270 0.000 0.633 35 A CB -1.772 16.940 19.000 -0.480 0.000 0.819 35 A HN 0.167 nan 8.150 nan 0.000 0.448 36 L N -0.843 120.330 121.223 -0.084 0.000 2.017 36 L HA -0.099 4.243 4.340 0.003 0.000 0.208 36 L C 2.214 179.087 176.870 0.006 0.000 1.073 36 L CA 1.610 56.443 54.840 -0.011 0.000 0.745 36 L CB -0.478 41.598 42.059 0.027 0.000 0.894 36 L HN 0.333 nan 8.230 nan 0.000 0.432 37 L N -0.400 120.838 121.223 0.025 0.000 2.046 37 L HA -0.235 4.107 4.340 0.003 0.000 0.208 37 L C 2.486 179.373 176.870 0.029 0.000 1.077 37 L CA 1.796 56.676 54.840 0.066 0.000 0.747 37 L CB -0.998 41.175 42.059 0.190 0.000 0.896 37 L HN 0.535 nan 8.230 nan 0.000 0.432 38 Q N -1.563 118.230 119.800 -0.012 0.000 2.364 38 Q HA -0.131 4.211 4.340 0.003 0.000 0.207 38 Q C 2.062 178.058 176.000 -0.007 0.000 0.970 38 Q CA 0.879 56.674 55.803 -0.014 0.000 0.888 38 Q CB 0.220 28.929 28.738 -0.049 0.000 0.951 38 Q HN 0.388 nan 8.270 nan 0.000 0.469 39 V N 0.016 119.926 119.914 -0.007 0.000 2.492 39 V HA -0.169 3.953 4.120 0.003 0.000 0.241 39 V C 1.961 178.061 176.094 0.010 0.000 1.041 39 V CA 1.158 63.458 62.300 0.001 0.000 1.057 39 V CB -0.264 31.559 31.823 0.000 0.000 0.711 39 V HN 0.295 nan 8.190 nan 0.000 0.468 40 Q N 0.058 119.867 119.800 0.015 0.000 2.061 40 Q HA -0.068 4.274 4.340 0.003 0.000 0.204 40 Q C 0.625 176.636 176.000 0.019 0.000 0.984 40 Q CA 1.407 57.221 55.803 0.019 0.000 0.846 40 Q CB 0.002 28.754 28.738 0.024 0.000 0.902 40 Q HN 0.503 nan 8.270 nan 0.000 0.421 41 I N 2.361 122.944 120.570 0.022 0.000 2.557 41 I HA 0.244 4.416 4.170 0.003 0.000 0.277 41 I C -2.266 173.866 176.117 0.026 0.000 1.106 41 I CA -2.113 59.201 61.300 0.024 0.000 1.180 41 I CB 0.974 38.989 38.000 0.024 0.000 1.392 41 I HN -0.039 nan 8.210 nan 0.000 0.506 42 P HA 0.169 nan 4.420 nan 0.000 0.274 42 P C -0.479 176.840 177.300 0.031 0.000 1.231 42 P CA -0.262 62.851 63.100 0.023 0.000 0.790 42 P CB 1.465 33.176 31.700 0.018 0.000 0.951 43 A N 2.249 125.089 122.820 0.033 0.000 2.289 43 A HA 0.492 4.814 4.320 0.003 0.000 0.298 43 A C 0.861 178.465 177.584 0.033 0.000 1.208 43 A CA -0.322 51.739 52.037 0.041 0.000 0.845 43 A CB -0.380 18.648 19.000 0.048 0.000 1.125 43 A HN 0.639 nan 8.150 nan 0.000 0.517 44 T N 1.027 115.601 114.554 0.032 0.000 2.856 44 T HA 0.281 4.633 4.350 0.003 0.000 0.306 44 T C -1.733 172.983 174.700 0.025 0.000 1.062 44 T CA -0.899 61.217 62.100 0.026 0.000 1.083 44 T CB 0.402 69.285 68.868 0.025 0.000 0.984 44 T HN 0.329 nan 8.240 nan 0.000 0.542 45 P HA -0.057 nan 4.420 nan 0.000 0.218 45 P C 1.594 178.907 177.300 0.022 0.000 1.148 45 P CA 1.051 64.163 63.100 0.021 0.000 0.822 45 P CB -0.176 31.535 31.700 0.017 0.000 0.784 46 T N -1.138 113.429 114.554 0.020 0.000 2.737 46 T HA -0.108 4.244 4.350 0.003 0.000 0.265 46 T C 1.989 176.703 174.700 0.022 0.000 1.038 46 T CA 1.699 63.810 62.100 0.019 0.000 1.144 46 T CB -0.928 67.951 68.868 0.017 0.000 0.866 46 T HN 0.083 nan 8.240 nan 0.000 0.434 47 S N 1.433 117.149 115.700 0.027 0.000 2.365 47 S HA -0.035 4.437 4.470 0.003 0.000 0.225 47 S C 2.025 176.645 174.600 0.034 0.000 1.039 47 S CA 1.057 59.276 58.200 0.032 0.000 1.033 47 S CB -0.537 62.689 63.200 0.044 0.000 0.887 47 S HN 0.365 nan 8.310 nan 0.000 0.447 48 L N 0.818 122.062 121.223 0.036 0.000 2.141 48 L HA -0.079 4.263 4.340 0.003 0.000 0.209 48 L C 2.656 179.547 176.870 0.036 0.000 1.094 48 L CA 1.093 55.956 54.840 0.039 0.000 0.763 48 L CB -0.447 41.633 42.059 0.037 0.000 0.908 48 L HN 0.253 nan 8.230 nan 0.000 0.437 49 E N 0.169 120.386 120.200 0.029 0.000 2.076 49 E HA -0.126 4.225 4.350 0.003 0.000 0.190 49 E C 2.060 178.674 176.600 0.024 0.000 0.979 49 E CA 1.552 57.967 56.400 0.026 0.000 0.807 49 E CB -0.164 29.549 29.700 0.021 0.000 0.761 49 E HN 0.213 nan 8.360 nan 0.000 0.454 50 T N 0.512 115.078 114.554 0.020 0.000 2.720 50 T HA -0.169 4.182 4.350 0.003 0.000 0.268 50 T C 1.799 176.507 174.700 0.014 0.000 1.037 50 T CA 1.723 63.831 62.100 0.014 0.000 1.144 50 T CB -0.537 68.336 68.868 0.008 0.000 0.864 50 T HN 0.337 nan 8.240 nan 0.000 0.444 51 A N 1.687 124.519 122.820 0.019 0.000 1.902 51 A HA -0.140 4.181 4.320 0.003 0.000 0.217 51 A C 2.264 179.876 177.584 0.046 0.000 1.181 51 A CA 1.628 53.678 52.037 0.023 0.000 0.623 51 A CB -0.421 18.601 19.000 0.036 0.000 0.818 51 A HN 0.478 nan 8.150 nan 0.000 0.443 52 K N -0.902 119.529 120.400 0.052 0.000 2.057 52 K HA -0.125 4.197 4.320 0.003 0.000 0.206 52 K C 2.385 179.015 176.600 0.051 0.000 1.050 52 K CA 1.354 57.678 56.287 0.061 0.000 0.935 52 K CB -0.173 32.359 32.500 0.052 0.000 0.715 52 K HN 0.466 nan 8.250 nan 0.000 0.439 53 R N 0.759 121.279 120.500 0.034 0.000 2.073 53 R HA -0.132 4.210 4.340 0.003 0.000 0.234 53 R C 2.383 178.697 176.300 0.023 0.000 1.134 53 R CA 1.793 57.907 56.100 0.024 0.000 0.952 53 R CB -0.597 29.712 30.300 0.016 0.000 0.850 53 R HN 0.302 nan 8.270 nan 0.000 0.433 54 G N 0.690 109.503 108.800 0.021 0.000 2.469 54 G HA2 -0.297 3.664 3.960 0.003 0.000 0.219 54 G HA3 -0.297 3.664 3.960 0.003 0.000 0.219 54 G C 1.401 176.325 174.900 0.039 0.000 1.150 54 G CA 0.922 46.033 45.100 0.018 0.000 0.763 54 G HN 0.360 nan 8.290 nan 0.000 0.561 55 R N -0.143 120.399 120.500 0.071 0.000 2.075 55 R HA 0.050 4.392 4.340 0.003 0.000 0.232 55 R C 2.798 179.139 176.300 0.068 0.000 1.126 55 R CA 0.972 57.140 56.100 0.113 0.000 0.963 55 R CB -0.307 30.094 30.300 0.168 0.000 0.858 55 R HN 0.274 nan 8.270 nan 0.000 0.435 56 R N 0.971 121.499 120.500 0.047 0.000 2.070 56 R HA -0.142 4.200 4.340 0.003 0.000 0.233 56 R C 2.212 178.505 176.300 -0.011 0.000 1.137 56 R CA 1.622 57.734 56.100 0.021 0.000 0.945 56 R CB -0.205 30.108 30.300 0.023 0.000 0.845 56 R HN 0.363 nan 8.270 nan 0.000 0.430 57 E N 0.326 120.520 120.200 -0.011 0.000 2.058 57 E HA -0.195 4.157 4.350 0.003 0.000 0.194 57 E C 2.057 178.623 176.600 -0.056 0.000 0.997 57 E CA 1.214 57.596 56.400 -0.031 0.000 0.801 57 E CB -0.135 29.549 29.700 -0.026 0.000 0.746 57 E HN 0.360 nan 8.360 nan 0.000 0.450 58 A N 1.254 124.046 122.820 -0.046 0.000 1.908 58 A HA -0.195 4.126 4.320 0.003 0.000 0.218 58 A C 2.186 179.704 177.584 -0.111 0.000 1.181 58 A CA 1.198 53.192 52.037 -0.073 0.000 0.627 58 A CB -0.646 18.356 19.000 0.003 0.000 0.818 58 A HN 0.150 nan 8.150 nan 0.000 0.445 59 I N -0.076 120.426 120.570 -0.113 0.000 2.179 59 I HA -0.257 3.915 4.170 0.003 0.000 0.242 59 I C 1.896 177.896 176.117 -0.194 0.000 1.088 59 I CA 1.602 62.750 61.300 -0.253 0.000 1.357 59 I CB -0.549 37.264 38.000 -0.311 0.000 1.051 59 I HN 0.276 nan 8.210 nan 0.000 0.409 60 D N 0.964 121.294 120.400 -0.118 0.000 2.117 60 D HA -0.141 4.500 4.640 0.003 0.000 0.197 60 D C 2.258 178.504 176.300 -0.090 0.000 0.987 60 D CA 1.380 55.330 54.000 -0.084 0.000 0.829 60 D CB -0.160 40.608 40.800 -0.054 0.000 0.961 60 D HN 0.364 nan 8.370 nan 0.000 0.460 61 I N 1.259 121.764 120.570 -0.108 0.000 2.202 61 I HA -0.193 3.978 4.170 0.003 0.000 0.242 61 I C 2.480 178.509 176.117 -0.147 0.000 1.091 61 I CA 0.781 62.009 61.300 -0.120 0.000 1.368 61 I CB -0.290 37.628 38.000 -0.138 0.000 1.058 61 I HN 0.009 nan 8.210 nan 0.000 0.410 62 I N -1.042 119.410 120.570 -0.197 0.000 3.001 62 I HA -0.110 4.061 4.170 0.003 0.000 0.268 62 I C 1.943 177.998 176.117 -0.103 0.000 1.267 62 I CA 1.375 62.545 61.300 -0.216 0.000 1.472 62 I CB -0.584 37.215 38.000 -0.335 0.000 1.089 62 I HN 0.190 nan 8.210 nan 0.000 0.468 63 T N -2.951 111.553 114.554 -0.085 0.000 3.069 63 T HA 0.513 4.865 4.350 0.003 0.000 0.252 63 T C 1.483 176.169 174.700 -0.022 0.000 1.053 63 T CA 0.290 62.371 62.100 -0.032 0.000 0.964 63 T CB 0.557 69.409 68.868 -0.027 0.000 1.005 63 T HN 0.639 nan 8.240 nan 0.000 0.532 64 G N 1.899 110.675 108.800 -0.039 0.000 2.194 64 G HA2 -0.281 3.680 3.960 0.003 0.000 0.236 64 G HA3 -0.281 3.680 3.960 0.003 0.000 0.236 64 G C 0.846 175.732 174.900 -0.024 0.000 0.987 64 G CA 0.274 45.358 45.100 -0.026 0.000 0.635 64 G HN 0.529 nan 8.290 nan 0.000 0.520 65 K N -0.035 120.348 120.400 -0.029 0.000 2.365 65 K HA 0.120 4.441 4.320 0.003 0.000 0.199 65 K C 0.343 176.927 176.600 -0.026 0.000 1.045 65 K CA 0.987 57.261 56.287 -0.023 0.000 0.962 65 K CB 0.140 32.627 32.500 -0.021 0.000 0.759 65 K HN 0.393 nan 8.250 nan 0.000 0.469 66 D N 0.115 120.494 120.400 -0.036 0.000 2.780 66 D HA 0.020 4.662 4.640 0.003 0.000 0.242 66 D C -0.662 175.615 176.300 -0.038 0.000 1.135 66 D CA -0.755 53.224 54.000 -0.036 0.000 0.859 66 D CB 1.529 42.303 40.800 -0.042 0.000 1.530 66 D HN -0.024 nan 8.370 nan 0.000 0.493 67 D N 1.548 121.930 120.400 -0.030 0.000 2.328 67 D HA 0.040 4.681 4.640 0.003 0.000 0.226 67 D C 0.394 176.674 176.300 -0.033 0.000 1.066 67 D CA 0.031 54.014 54.000 -0.029 0.000 0.861 67 D CB 0.065 40.853 40.800 -0.020 0.000 0.912 67 D HN 0.091 nan 8.370 nan 0.000 0.521 68 R N -0.226 120.250 120.500 -0.040 0.000 2.583 68 R HA 0.528 4.870 4.340 0.003 0.000 0.268 68 R C -0.535 175.730 176.300 -0.058 0.000 1.101 68 R CA -0.742 55.332 56.100 -0.043 0.000 1.180 68 R CB 1.189 31.463 30.300 -0.043 0.000 1.128 68 R HN -0.052 nan 8.270 nan 0.000 0.568 69 V N 2.548 122.427 119.914 -0.059 0.000 2.398 69 V HA 0.156 4.277 4.120 0.003 0.000 0.286 69 V C -0.430 175.604 176.094 -0.101 0.000 1.026 69 V CA -0.799 61.455 62.300 -0.077 0.000 0.868 69 V CB 1.514 33.304 31.823 -0.054 0.000 0.982 69 V HN 0.428 nan 8.190 nan 0.000 0.443 70 L N 7.297 128.434 121.223 -0.145 0.000 2.361 70 L HA 0.422 4.763 4.340 0.003 0.000 0.278 70 L C -0.290 176.469 176.870 -0.184 0.000 1.113 70 L CA 0.681 55.414 54.840 -0.178 0.000 0.849 70 L CB 0.988 42.892 42.059 -0.259 0.000 1.155 70 L HN 0.446 nan 8.230 nan 0.000 0.452 71 V N 7.173 126.993 119.914 -0.156 0.000 2.350 71 V HA 0.371 4.493 4.120 0.003 0.000 0.285 71 V C -0.093 175.916 176.094 -0.142 0.000 1.014 71 V CA -0.588 61.621 62.300 -0.152 0.000 0.831 71 V CB 1.399 33.159 31.823 -0.105 0.000 1.000 71 V HN 0.506 nan 8.190 nan 0.000 0.433 72 I N 6.066 126.532 120.570 -0.174 0.000 2.310 72 I HA 0.402 4.573 4.170 0.003 0.000 0.287 72 I C -0.074 176.019 176.117 -0.040 0.000 1.073 72 I CA -0.101 61.136 61.300 -0.106 0.000 1.216 72 I CB 1.015 38.928 38.000 -0.143 0.000 1.415 72 I HN 0.362 nan 8.210 nan 0.000 0.480 73 V N 5.668 125.591 119.914 0.015 0.000 2.769 73 V HA 1.034 5.156 4.120 0.003 0.000 0.312 73 V C 0.016 176.188 176.094 0.131 0.000 1.061 73 V CA 0.161 62.495 62.300 0.057 0.000 0.931 73 V CB 1.855 33.725 31.823 0.078 0.000 1.010 73 V HN 0.968 nan 8.190 nan 0.000 0.433 74 G N 5.099 113.950 108.800 0.085 0.000 2.359 74 G HA2 0.264 4.226 3.960 0.003 0.000 0.293 74 G HA3 0.264 4.226 3.960 0.003 0.000 0.293 74 G C -3.504 171.281 174.900 -0.191 0.000 1.300 74 G CA -0.600 44.450 45.100 -0.083 0.000 0.888 74 G HN 0.674 nan 8.290 nan 0.000 0.541 75 P HA 0.153 nan 4.420 nan 0.000 0.269 75 P C 1.243 178.470 177.300 -0.122 0.000 1.211 75 P CA 0.132 63.105 63.100 -0.212 0.000 0.781 75 P CB 0.767 32.337 31.700 -0.217 0.000 0.877 76 C N 1.205 120.457 119.300 -0.080 0.000 2.440 76 C HA 0.019 4.481 4.460 0.003 0.000 0.278 76 C C 0.801 175.785 174.990 -0.010 0.000 1.295 76 C CA 1.607 60.581 59.018 -0.073 0.000 1.738 76 C CB -1.428 26.294 27.740 -0.030 0.000 1.987 76 C HN 0.740 nan 8.230 nan 0.000 0.492 77 S N -0.027 115.730 115.700 0.096 0.000 2.537 77 S HA 0.625 5.096 4.470 0.003 0.000 0.271 77 S C -1.273 173.494 174.600 0.279 0.000 1.148 77 S CA -0.772 57.572 58.200 0.240 0.000 0.868 77 S CB 0.845 64.273 63.200 0.380 0.000 1.115 77 S HN 0.187 nan 8.310 nan 0.000 0.461 78 I N 4.313 125.059 120.570 0.294 0.000 2.331 78 I HA 0.368 4.540 4.170 0.003 0.000 0.292 78 I C 1.027 177.380 176.117 0.393 0.000 0.998 78 I CA -0.318 61.119 61.300 0.228 0.000 1.267 78 I CB 0.688 38.775 38.000 0.145 0.000 1.386 78 I HN 1.093 nan 8.210 nan 0.000 0.476 79 H N 2.605 121.771 119.070 0.161 0.000 3.398 79 H HA 0.300 4.857 4.556 0.002 0.000 0.260 79 H C -0.765 174.581 175.328 0.030 0.000 1.189 79 H CA -0.259 55.868 56.048 0.132 0.000 1.145 79 H CB 1.233 30.817 29.762 -0.297 0.000 1.599 79 H HN 0.512 nan 8.280 nan 0.000 0.615 80 D N 1.320 121.411 120.400 -0.515 0.000 2.476 80 D HA 0.147 4.789 4.640 0.003 0.000 0.251 80 D C 0.502 176.700 176.300 -0.170 0.000 1.291 80 D CA -0.534 53.244 54.000 -0.371 0.000 0.939 80 D CB 1.742 42.205 40.800 -0.563 0.000 1.221 80 D HN 0.004 nan 8.370 nan 0.000 0.567 81 L N 3.214 124.400 121.223 -0.061 0.000 2.201 81 L HA -0.054 4.288 4.340 0.003 0.000 0.212 81 L C 2.022 178.891 176.870 -0.002 0.000 1.105 81 L CA 1.289 56.122 54.840 -0.011 0.000 0.775 81 L CB -0.227 41.842 42.059 0.016 0.000 0.913 81 L HN 0.386 nan 8.230 nan 0.000 0.440 82 E N -0.308 119.895 120.200 0.006 0.000 2.015 82 E HA -0.091 4.261 4.350 0.003 0.000 0.191 82 E C 2.390 179.032 176.600 0.070 0.000 0.991 82 E CA 1.403 57.835 56.400 0.053 0.000 0.802 82 E CB -0.700 29.055 29.700 0.092 0.000 0.759 82 E HN 0.351 nan 8.360 nan 0.000 0.447 83 A N 0.948 123.787 122.820 0.032 0.000 1.940 83 A HA -0.142 4.180 4.320 0.003 0.000 0.219 83 A C 2.338 179.870 177.584 -0.087 0.000 1.176 83 A CA 2.196 54.161 52.037 -0.120 0.000 0.631 83 A CB -0.837 17.849 19.000 -0.522 0.000 0.814 83 A HN 0.264 nan 8.150 nan 0.000 0.446 84 A N -1.342 121.429 122.820 -0.081 0.000 1.969 84 A HA -0.138 4.183 4.320 0.003 0.000 0.218 84 A C 2.113 179.718 177.584 0.036 0.000 1.169 84 A CA 1.984 53.998 52.037 -0.038 0.000 0.635 84 A CB -0.372 18.608 19.000 -0.034 0.000 0.810 84 A HN 0.517 nan 8.150 nan 0.000 0.445 85 Q N -0.102 119.716 119.800 0.029 0.000 2.137 85 Q HA -0.090 4.251 4.340 0.003 0.000 0.198 85 Q C 1.914 177.926 176.000 0.020 0.000 0.960 85 Q CA 1.864 57.686 55.803 0.033 0.000 0.847 85 Q CB -0.266 28.489 28.738 0.028 0.000 0.915 85 Q HN 0.761 nan 8.270 nan 0.000 0.448 86 E N -1.309 118.908 120.200 0.028 0.000 2.051 86 E HA -0.227 4.125 4.350 0.003 0.000 0.192 86 E C 1.680 178.226 176.600 -0.091 0.000 0.991 86 E CA 1.060 57.453 56.400 -0.011 0.000 0.799 86 E CB -0.260 29.472 29.700 0.053 0.000 0.748 86 E HN 0.500 nan 8.360 nan 0.000 0.449 87 Y N 0.816 121.007 120.300 -0.182 0.000 2.165 87 Y HA -0.230 4.321 4.550 0.002 0.000 0.286 87 Y C 2.049 177.804 175.900 -0.242 0.000 1.155 87 Y CA 1.784 59.725 58.100 -0.264 0.000 1.164 87 Y CB -0.565 37.801 38.460 -0.156 0.000 0.978 87 Y HN 0.133 nan 8.280 nan 0.000 0.513 88 A N 0.309 123.195 122.820 0.111 0.000 1.883 88 A HA -0.189 4.133 4.320 0.003 0.000 0.217 88 A C 2.160 179.694 177.584 -0.082 0.000 1.186 88 A CA 1.846 53.917 52.037 0.057 0.000 0.624 88 A CB -1.069 17.970 19.000 0.064 0.000 0.822 88 A HN 0.467 nan 8.150 nan 0.000 0.444 89 L N -0.310 120.846 121.223 -0.113 0.000 2.012 89 L HA -0.167 4.175 4.340 0.003 0.000 0.210 89 L C 2.665 179.407 176.870 -0.213 0.000 1.073 89 L CA 1.973 56.736 54.840 -0.127 0.000 0.748 89 L CB -1.471 40.524 42.059 -0.107 0.000 0.891 89 L HN 0.452 nan 8.230 nan 0.000 0.431 90 R N -0.725 119.522 120.500 -0.422 0.000 2.070 90 R HA -0.200 4.142 4.340 0.003 0.000 0.233 90 R C 2.132 178.183 176.300 -0.416 0.000 1.137 90 R CA 1.198 56.918 56.100 -0.634 0.000 0.945 90 R CB -0.676 28.726 30.300 -1.498 0.000 0.845 90 R HN 0.177 nan 8.270 nan 0.000 0.430 91 L N 1.631 122.568 121.223 -0.477 0.000 2.131 91 L HA -0.153 4.189 4.340 0.003 0.000 0.210 91 L C 2.137 179.030 176.870 0.037 0.000 1.092 91 L CA 1.797 56.627 54.840 -0.016 0.000 0.759 91 L CB -0.349 41.699 42.059 -0.019 0.000 0.903 91 L HN -0.075 nan 8.230 nan 0.000 0.435 92 K N 0.490 120.874 120.400 -0.027 0.000 2.097 92 K HA -0.101 4.221 4.320 0.003 0.000 0.205 92 K C 2.166 178.773 176.600 0.011 0.000 1.050 92 K CA 2.120 58.406 56.287 -0.001 0.000 0.938 92 K CB -0.338 32.152 32.500 -0.016 0.000 0.718 92 K HN 0.307 nan 8.250 nan 0.000 0.442 93 K N 0.531 120.933 120.400 0.005 0.000 2.103 93 K HA 0.033 4.355 4.320 0.003 0.000 0.204 93 K C 2.063 178.698 176.600 0.059 0.000 1.052 93 K CA 1.424 57.726 56.287 0.024 0.000 0.945 93 K CB -0.899 31.610 32.500 0.014 0.000 0.722 93 K HN 0.220 nan 8.250 nan 0.000 0.443 94 L N 0.417 121.707 121.223 0.112 0.000 2.109 94 L HA 0.086 4.428 4.340 0.003 0.000 0.207 94 L C 2.617 179.525 176.870 0.063 0.000 1.086 94 L CA 2.150 57.058 54.840 0.114 0.000 0.760 94 L CB -0.429 41.744 42.059 0.190 0.000 0.910 94 L HN 0.378 nan 8.230 nan 0.000 0.437 95 S N -0.800 114.937 115.700 0.063 0.000 2.383 95 S HA -0.210 4.262 4.470 0.003 0.000 0.229 95 S C 1.741 176.353 174.600 0.021 0.000 1.030 95 S CA 1.566 59.787 58.200 0.036 0.000 1.002 95 S CB -0.439 62.782 63.200 0.035 0.000 0.829 95 S HN 0.564 nan 8.310 nan 0.000 0.467 96 D N 0.711 121.124 120.400 0.022 0.000 2.144 96 D HA -0.101 4.541 4.640 0.003 0.000 0.199 96 D C 1.953 178.260 176.300 0.011 0.000 0.984 96 D CA 0.993 55.001 54.000 0.014 0.000 0.834 96 D CB -0.262 40.546 40.800 0.013 0.000 0.955 96 D HN 0.636 nan 8.370 nan 0.000 0.465 97 E N 0.097 120.306 120.200 0.015 0.000 2.112 97 E HA -0.033 4.319 4.350 0.003 0.000 0.190 97 E C 1.489 178.091 176.600 0.003 0.000 0.979 97 E CA 0.287 56.693 56.400 0.010 0.000 0.814 97 E CB 0.230 29.939 29.700 0.015 0.000 0.762 97 E HN 0.227 nan 8.360 nan 0.000 0.460 98 L N 1.368 122.592 121.223 0.002 0.000 2.741 98 L HA 0.176 4.518 4.340 0.003 0.000 0.237 98 L C 1.764 178.629 176.870 -0.008 0.000 1.178 98 L CA -0.117 54.719 54.840 -0.006 0.000 0.973 98 L CB -0.039 42.013 42.059 -0.012 0.000 1.255 98 L HN 0.023 nan 8.230 nan 0.000 0.498 99 K N 0.356 120.753 120.400 -0.005 0.000 2.360 99 K HA -0.073 4.249 4.320 0.003 0.000 0.201 99 K C 1.748 178.341 176.600 -0.011 0.000 1.046 99 K CA 1.383 57.666 56.287 -0.007 0.000 0.945 99 K CB -0.293 32.205 32.500 -0.003 0.000 0.750 99 K HN 0.236 nan 8.250 nan 0.000 0.464 100 G N 0.774 109.568 108.800 -0.010 0.000 2.623 100 G HA2 -0.101 3.861 3.960 0.003 0.000 0.214 100 G HA3 -0.101 3.861 3.960 0.003 0.000 0.214 100 G C 0.578 175.470 174.900 -0.015 0.000 1.138 100 G CA 0.423 45.516 45.100 -0.011 0.000 0.794 100 G HN 0.306 nan 8.290 nan 0.000 0.535 101 D N -0.699 119.691 120.400 -0.017 0.000 2.461 101 D HA 0.197 4.839 4.640 0.003 0.000 0.266 101 D C 0.689 176.973 176.300 -0.027 0.000 1.085 101 D CA 0.162 54.150 54.000 -0.020 0.000 0.887 101 D CB 0.777 41.567 40.800 -0.017 0.000 1.309 101 D HN 0.202 nan 8.370 nan 0.000 0.498 102 L N 0.383 121.589 121.223 -0.028 0.000 2.386 102 L HA 0.475 4.817 4.340 0.003 0.000 0.271 102 L C -0.298 176.550 176.870 -0.037 0.000 0.993 102 L CA -0.800 54.018 54.840 -0.037 0.000 0.819 102 L CB 2.544 44.581 42.059 -0.035 0.000 1.294 102 L HN -0.239 nan 8.230 nan 0.000 0.414 103 S N 3.548 119.218 115.700 -0.051 0.000 2.461 103 S HA 0.607 5.079 4.470 0.003 0.000 0.322 103 S C -0.456 174.112 174.600 -0.054 0.000 1.063 103 S CA -0.505 57.666 58.200 -0.048 0.000 1.120 103 S CB -0.007 63.157 63.200 -0.059 0.000 0.968 103 S HN 0.433 nan 8.310 nan 0.000 0.467 104 I N 5.865 126.416 120.570 -0.031 0.000 2.353 104 I HA 0.461 4.632 4.170 0.003 0.000 0.293 104 I C -0.230 175.880 176.117 -0.012 0.000 0.992 104 I CA -0.510 60.778 61.300 -0.020 0.000 1.268 104 I CB 1.271 39.278 38.000 0.011 0.000 1.387 104 I HN 0.483 nan 8.210 nan 0.000 0.478 105 I N 6.282 126.842 120.570 -0.018 0.000 2.498 105 I HA 0.357 4.529 4.170 0.003 0.000 0.290 105 I C -0.239 175.900 176.117 0.036 0.000 1.032 105 I CA -0.630 60.669 61.300 -0.002 0.000 1.073 105 I CB 2.138 40.127 38.000 -0.018 0.000 1.251 105 I HN 0.592 nan 8.210 nan 0.000 0.426 106 M N 5.758 125.388 119.600 0.051 0.000 2.235 106 M HA 0.372 4.854 4.480 0.003 0.000 0.351 106 M C -0.230 176.125 176.300 0.092 0.000 1.178 106 M CA -0.194 55.160 55.300 0.090 0.000 1.143 106 M CB 0.677 33.337 32.600 0.100 0.000 1.530 106 M HN 0.480 nan 8.290 nan 0.000 0.461 107 R N 3.585 124.156 120.500 0.118 0.000 2.296 107 R HA 0.325 4.667 4.340 0.003 0.000 0.323 107 R C -0.519 175.886 176.300 0.176 0.000 1.067 107 R CA 0.065 56.292 56.100 0.212 0.000 0.946 107 R CB 0.387 30.722 30.300 0.058 0.000 0.991 107 R HN 0.758 nan 8.270 nan 0.000 0.448 108 A N 4.678 127.642 122.820 0.241 0.000 3.129 108 A HA 0.216 4.538 4.320 0.003 0.000 0.282 108 A C -1.011 176.745 177.584 0.286 0.000 0.948 108 A CA -0.578 51.551 52.037 0.153 0.000 1.027 108 A CB 0.261 19.206 19.000 -0.092 0.000 1.123 108 A HN 0.564 nan 8.150 nan 0.000 0.485 109 Y N 0.411 120.750 120.300 0.066 0.000 2.411 109 Y HA 0.386 4.938 4.550 0.004 0.000 0.333 109 Y C 0.640 176.594 175.900 0.091 0.000 1.186 109 Y CA -0.227 57.920 58.100 0.079 0.000 1.381 109 Y CB 0.346 38.838 38.460 0.054 0.000 1.273 109 Y HN 0.274 nan 8.280 nan 0.000 0.546 120 K N 2.076 122.254 120.400 -0.370 0.000 2.287 120 K HA 0.760 5.081 4.320 0.003 0.000 0.199 120 K C 0.930 177.091 176.600 -0.731 0.000 1.061 120 K CA 1.313 57.373 56.287 -0.378 0.000 0.976 120 K CB 0.023 32.429 32.500 -0.158 0.000 0.898 120 K HN 1.870 nan 8.250 nan 0.000 0.492 121 G N -1.142 106.764 108.800 -1.490 0.000 2.333 121 G HA2 0.228 4.190 3.960 0.003 0.000 0.330 121 G HA3 0.228 4.190 3.960 0.003 0.000 0.330 121 G C 0.071 174.455 174.900 -0.860 0.000 1.465 121 G CA -0.170 44.060 45.100 -1.450 0.000 0.996 121 G HN 0.646 nan 8.290 nan 0.000 0.655 122 L N 0.366 121.326 121.223 -0.439 0.000 2.197 122 L HA -0.033 4.309 4.340 0.003 0.000 0.215 122 L C 2.479 179.293 176.870 -0.093 0.000 1.095 122 L CA 2.354 57.179 54.840 -0.024 0.000 0.764 122 L CB -0.456 41.640 42.059 0.063 0.000 0.897 122 L HN 0.622 nan 8.230 nan 0.000 0.436 123 I N -1.695 118.767 120.570 -0.179 0.000 2.400 123 I HA -0.164 4.008 4.170 0.003 0.000 0.248 123 I C 1.931 177.975 176.117 -0.122 0.000 1.109 123 I CA 0.753 61.961 61.300 -0.154 0.000 1.425 123 I CB -0.237 37.657 38.000 -0.177 0.000 1.094 123 I HN 0.244 nan 8.210 nan 0.000 0.425 124 N N 0.217 118.829 118.700 -0.148 0.000 2.173 124 N HA -0.115 4.626 4.740 0.003 0.000 0.184 124 N C 0.512 175.978 175.510 -0.074 0.000 1.025 124 N CA 1.145 54.165 53.050 -0.051 0.000 0.852 124 N CB 0.136 38.612 38.487 -0.018 0.000 0.998 124 N HN 0.083 nan 8.380 nan 0.000 0.427 125 D N -0.511 119.796 120.400 -0.155 0.000 2.607 125 D HA 0.191 4.833 4.640 0.003 0.000 0.318 125 D C -2.012 174.362 176.300 0.123 0.000 1.212 125 D CA -2.041 51.908 54.000 -0.085 0.000 0.861 125 D CB 0.830 41.563 40.800 -0.112 0.000 1.064 125 D HN 0.081 nan 8.370 nan 0.000 0.500 126 P HA -0.110 nan 4.420 nan 0.000 0.218 126 P C 0.480 177.857 177.300 0.129 0.000 1.146 126 P CA 0.979 64.144 63.100 0.109 0.000 0.813 126 P CB 0.654 32.376 31.700 0.037 0.000 0.778 127 D N -0.986 119.465 120.400 0.085 0.000 2.367 127 D HA 0.066 4.708 4.640 0.003 0.000 0.207 127 D C 0.375 176.704 176.300 0.049 0.000 1.034 127 D CA 0.101 54.134 54.000 0.054 0.000 0.861 127 D CB 0.424 41.235 40.800 0.018 0.000 0.943 127 D HN -0.134 nan 8.370 nan 0.000 0.515 128 V N 2.411 122.387 119.914 0.103 0.000 6.244 128 V HA -0.277 3.844 4.120 0.003 0.000 0.295 128 V C -0.226 175.843 176.094 -0.041 0.000 0.550 128 V CA 0.916 63.238 62.300 0.037 0.000 0.756 128 V CB -2.052 29.678 31.823 -0.155 0.000 0.665 128 V HN 0.540 nan 8.190 nan 0.000 0.592 129 N N -0.389 118.278 118.700 -0.055 0.000 2.278 129 N HA 0.083 4.824 4.740 0.003 0.000 0.239 129 N C -0.080 175.364 175.510 -0.109 0.000 1.411 129 N CA 0.024 53.033 53.050 -0.068 0.000 0.908 129 N CB -0.215 38.246 38.487 -0.043 0.000 1.307 129 N HN 0.450 nan 8.380 nan 0.000 0.522 130 N N 0.422 118.982 118.700 -0.234 0.000 2.705 130 N HA -0.170 4.572 4.740 0.003 0.000 0.255 130 N C -0.381 174.977 175.510 -0.253 0.000 1.008 130 N CA 1.629 54.435 53.050 -0.406 0.000 0.742 130 N CB -1.273 37.174 38.487 -0.067 0.000 0.906 130 N HN 0.796 nan 8.380 nan 0.000 0.541 131 T N -4.006 110.366 114.554 -0.303 0.000 3.170 131 T HA 0.261 4.613 4.350 0.003 0.000 0.288 131 T C 0.346 175.097 174.700 0.085 0.000 0.992 131 T CA -0.487 61.609 62.100 -0.006 0.000 0.909 131 T CB -0.379 68.487 68.868 -0.003 0.000 1.133 131 T HN 0.165 nan 8.240 nan 0.000 0.530 132 F N 2.463 122.423 119.950 0.016 0.000 1.993 132 F HA -0.120 4.409 4.527 0.003 0.000 0.120 132 F C 0.653 176.446 175.800 -0.011 0.000 0.998 132 F CA -0.066 57.931 58.000 -0.005 0.000 0.615 132 F CB -1.366 37.623 39.000 -0.019 0.000 0.583 132 F HN 0.336 nan 8.300 nan 0.000 0.753 133 N N 3.083 121.836 118.700 0.088 0.000 2.976 133 N HA 0.346 5.087 4.740 0.003 0.000 0.255 133 N C 0.752 176.274 175.510 0.021 0.000 1.312 133 N CA -0.412 52.670 53.050 0.053 0.000 0.897 133 N CB 0.151 38.656 38.487 0.030 0.000 1.184 133 N HN 0.315 nan 8.380 nan 0.000 0.497 134 I N 1.129 121.712 120.570 0.021 0.000 2.118 134 I HA -0.292 3.880 4.170 0.003 0.000 0.241 134 I C 2.099 178.178 176.117 -0.063 0.000 1.070 134 I CA 0.981 62.261 61.300 -0.033 0.000 1.327 134 I CB -0.320 37.655 38.000 -0.042 0.000 1.034 134 I HN 0.487 nan 8.210 nan 0.000 0.405 135 N N 0.579 119.256 118.700 -0.038 0.000 2.060 135 N HA -0.273 4.469 4.740 0.003 0.000 0.195 135 N C 1.956 177.443 175.510 -0.037 0.000 1.028 135 N CA 1.558 54.586 53.050 -0.037 0.000 0.861 135 N CB -0.325 38.160 38.487 -0.004 0.000 1.029 135 N HN 0.451 nan 8.380 nan 0.000 0.428 136 K N 0.476 120.863 120.400 -0.021 0.000 2.155 136 K HA -0.046 4.275 4.320 0.003 0.000 0.203 136 K C 2.027 178.606 176.600 -0.034 0.000 1.052 136 K CA 1.154 57.430 56.287 -0.017 0.000 0.948 136 K CB -0.253 32.247 32.500 -0.001 0.000 0.728 136 K HN 0.127 nan 8.250 nan 0.000 0.448 137 G N 1.523 110.294 108.800 -0.048 0.000 2.421 137 G HA2 -0.233 3.729 3.960 0.003 0.000 0.216 137 G HA3 -0.233 3.729 3.960 0.003 0.000 0.216 137 G C 1.462 176.292 174.900 -0.117 0.000 1.171 137 G CA 0.676 45.733 45.100 -0.071 0.000 0.775 137 G HN 0.213 nan 8.290 nan 0.000 0.543 138 L N -0.284 120.846 121.223 -0.154 0.000 2.131 138 L HA -0.099 4.242 4.340 0.003 0.000 0.210 138 L C 3.114 179.902 176.870 -0.137 0.000 1.092 138 L CA 1.012 55.724 54.840 -0.213 0.000 0.759 138 L CB -0.360 41.509 42.059 -0.317 0.000 0.903 138 L HN 0.291 nan 8.230 nan 0.000 0.435 139 Q N -0.682 119.069 119.800 -0.081 0.000 2.046 139 Q HA -0.162 4.180 4.340 0.003 0.000 0.200 139 Q C 2.459 178.429 176.000 -0.050 0.000 0.975 139 Q CA 1.873 57.650 55.803 -0.043 0.000 0.836 139 Q CB -0.009 28.717 28.738 -0.019 0.000 0.896 139 Q HN 0.408 nan 8.270 nan 0.000 0.428 140 S N 0.773 116.444 115.700 -0.048 0.000 2.359 140 S HA -0.219 4.252 4.470 0.003 0.000 0.224 140 S C 2.047 176.606 174.600 -0.068 0.000 1.035 140 S CA 1.046 59.227 58.200 -0.032 0.000 1.018 140 S CB -0.483 62.711 63.200 -0.009 0.000 0.876 140 S HN 0.519 nan 8.310 nan 0.000 0.448 141 A N 1.952 124.686 122.820 -0.143 0.000 1.869 141 A HA -0.230 4.092 4.320 0.003 0.000 0.218 141 A C 2.123 179.462 177.584 -0.409 0.000 1.203 141 A CA 2.064 53.919 52.037 -0.302 0.000 0.638 141 A CB -0.712 18.057 19.000 -0.385 0.000 0.831 141 A HN 0.452 nan 8.150 nan 0.000 0.450 142 R N -1.216 119.114 120.500 -0.284 0.000 2.092 142 R HA -0.185 4.156 4.340 0.003 0.000 0.231 142 R C 2.416 178.699 176.300 -0.028 0.000 1.119 142 R CA 1.741 57.734 56.100 -0.177 0.000 0.970 142 R CB -0.227 30.030 30.300 -0.071 0.000 0.864 142 R HN 0.582 nan 8.270 nan 0.000 0.440 143 Q N 0.763 120.555 119.800 -0.014 0.000 2.050 143 Q HA -0.165 4.177 4.340 0.003 0.000 0.202 143 Q C 1.936 177.980 176.000 0.074 0.000 0.980 143 Q CA 1.612 57.433 55.803 0.030 0.000 0.840 143 Q CB -0.413 28.336 28.738 0.019 0.000 0.898 143 Q HN 0.356 nan 8.270 nan 0.000 0.424 144 L N -0.429 120.844 121.223 0.084 0.000 1.970 144 L HA -0.151 4.191 4.340 0.003 0.000 0.212 144 L C 1.932 178.976 176.870 0.289 0.000 1.071 144 L CA 1.918 56.857 54.840 0.165 0.000 0.751 144 L CB -0.957 41.216 42.059 0.190 0.000 0.889 144 L HN 0.238 nan 8.230 nan 0.000 0.432 145 F N -0.621 119.335 119.950 0.011 0.000 2.154 145 F HA -0.195 4.333 4.527 0.002 0.000 0.301 145 F C 2.507 178.314 175.800 0.012 0.000 1.087 145 F CA 1.393 59.397 58.000 0.007 0.000 1.274 145 F CB -1.407 37.594 39.000 0.002 0.000 1.009 145 F HN -0.028 nan 8.300 nan 0.000 0.485 146 V N 0.189 120.230 119.914 0.213 0.000 2.358 146 V HA -0.264 3.857 4.120 0.003 0.000 0.246 146 V C 2.226 178.371 176.094 0.086 0.000 1.047 146 V CA 1.755 64.127 62.300 0.120 0.000 1.035 146 V CB -0.656 31.218 31.823 0.086 0.000 0.658 146 V HN 0.284 nan 8.190 nan 0.000 0.452 147 N N 0.478 119.230 118.700 0.086 0.000 2.069 147 N HA -0.140 4.602 4.740 0.003 0.000 0.191 147 N C 1.805 177.345 175.510 0.051 0.000 1.031 147 N CA 1.554 54.640 53.050 0.061 0.000 0.852 147 N CB -0.462 38.061 38.487 0.059 0.000 1.018 147 N HN 0.390 nan 8.380 nan 0.000 0.423 148 L N 0.644 121.902 121.223 0.060 0.000 1.973 148 L HA -0.137 4.204 4.340 0.003 0.000 0.208 148 L C 2.613 179.493 176.870 0.017 0.000 1.073 148 L CA 1.787 56.646 54.840 0.033 0.000 0.746 148 L CB -1.404 40.663 42.059 0.014 0.000 0.891 148 L HN 0.286 nan 8.230 nan 0.000 0.433 149 T N -2.919 111.641 114.554 0.011 0.000 2.897 149 T HA -0.218 4.133 4.350 0.003 0.000 0.271 149 T C 1.547 176.257 174.700 0.018 0.000 1.084 149 T CA 1.703 63.806 62.100 0.005 0.000 1.123 149 T CB -0.663 68.210 68.868 0.008 0.000 0.865 149 T HN 0.250 nan 8.240 nan 0.000 0.496 150 N N 1.934 120.650 118.700 0.027 0.000 2.309 150 N HA -0.004 4.738 4.740 0.003 0.000 0.182 150 N C 1.585 177.105 175.510 0.017 0.000 1.018 150 N CA 1.131 54.196 53.050 0.025 0.000 0.876 150 N CB -0.548 37.957 38.487 0.030 0.000 0.972 150 N HN 0.824 nan 8.380 nan 0.000 0.434 151 I N -4.184 116.395 120.570 0.014 0.000 3.810 151 I HA 0.428 4.599 4.170 0.003 0.000 0.322 151 I C 0.923 177.044 176.117 0.007 0.000 1.288 151 I CA 0.305 61.611 61.300 0.009 0.000 1.143 151 I CB -0.303 37.700 38.000 0.005 0.000 1.012 151 I HN 0.087 nan 8.210 nan 0.000 0.423 152 G N 1.989 110.794 108.800 0.008 0.000 2.141 152 G HA2 -0.258 3.703 3.960 0.003 0.000 0.242 152 G HA3 -0.258 3.703 3.960 0.003 0.000 0.242 152 G C -0.326 174.576 174.900 0.005 0.000 0.982 152 G CA 0.177 45.281 45.100 0.007 0.000 0.662 152 G HN 0.415 nan 8.290 nan 0.000 0.527 153 L N 1.717 122.943 121.223 0.004 0.000 2.276 153 L HA 0.705 5.047 4.340 0.003 0.000 0.286 153 L C -1.988 174.875 176.870 -0.011 0.000 1.024 153 L CA -2.529 52.313 54.840 0.004 0.000 0.826 153 L CB 1.073 43.141 42.059 0.015 0.000 1.211 153 L HN -0.116 nan 8.230 nan 0.000 0.422 154 P HA 0.273 nan 4.420 nan 0.000 0.271 154 P C -0.946 176.316 177.300 -0.063 0.000 1.233 154 P CA 0.030 63.108 63.100 -0.037 0.000 0.789 154 P CB 0.566 32.254 31.700 -0.021 0.000 0.951 155 I N -2.665 117.828 120.570 -0.128 0.000 2.969 155 I HA 0.906 5.078 4.170 0.003 0.000 0.307 155 I C -0.438 175.558 176.117 -0.201 0.000 1.149 155 I CA -1.075 60.110 61.300 -0.191 0.000 1.008 155 I CB 2.525 40.289 38.000 -0.394 0.000 1.232 155 I HN 0.344 nan 8.210 nan 0.000 0.435 156 G N 1.183 109.909 108.800 -0.123 0.000 2.563 156 G HA2 0.682 4.644 3.960 0.003 0.000 0.302 156 G HA3 0.682 4.644 3.960 0.003 0.000 0.302 156 G C -1.685 173.059 174.900 -0.260 0.000 1.301 156 G CA -0.612 44.447 45.100 -0.068 0.000 0.965 156 G HN 0.776 nan 8.290 nan 0.000 0.480 157 S N -0.923 114.458 115.700 -0.533 0.000 2.625 157 S HA 0.510 4.981 4.470 0.003 0.000 0.271 157 S C -1.314 172.719 174.600 -0.945 0.000 1.161 157 S CA -0.657 57.083 58.200 -0.767 0.000 0.820 157 S CB 1.887 64.919 63.200 -0.279 0.000 1.137 157 S HN 0.720 nan 8.310 nan 0.000 0.470 158 E N 1.702 121.295 120.200 -1.011 0.000 2.283 158 E HA 0.258 4.610 4.350 0.003 0.000 0.278 158 E C -0.510 175.931 176.600 -0.265 0.000 1.027 158 E CA -0.552 55.516 56.400 -0.554 0.000 0.843 158 E CB 0.507 30.045 29.700 -0.269 0.000 1.062 158 E HN 0.474 nan 8.360 nan 0.000 0.401 159 M N 6.336 125.826 119.600 -0.183 0.000 3.011 159 M HA 0.091 4.573 4.480 0.003 0.000 0.292 159 M C 0.577 176.893 176.300 0.025 0.000 1.440 159 M CA 0.206 55.469 55.300 -0.062 0.000 1.552 159 M CB -0.776 31.797 32.600 -0.045 0.000 1.187 159 M HN 0.696 nan 8.290 nan 0.000 0.520 160 L N 0.991 122.218 121.223 0.007 0.000 1.915 160 L HA -0.210 4.131 4.340 0.003 0.000 0.225 160 L C 1.341 178.280 176.870 0.114 0.000 1.084 160 L CA 1.525 56.394 54.840 0.048 0.000 0.788 160 L CB -0.497 41.558 42.059 -0.005 0.000 0.892 160 L HN 0.558 nan 8.230 nan 0.000 0.434 161 D N -2.041 118.374 120.400 0.024 0.000 2.506 161 D HA 0.105 4.747 4.640 0.003 0.000 0.254 161 D C 0.616 176.863 176.300 -0.087 0.000 1.089 161 D CA 0.232 54.215 54.000 -0.027 0.000 1.050 161 D CB 0.998 41.789 40.800 -0.014 0.000 1.221 161 D HN 0.186 nan 8.370 nan 0.000 0.589 162 T N -2.718 111.766 114.554 -0.118 0.000 3.148 162 T HA 0.149 4.501 4.350 0.003 0.000 0.253 162 T C 1.706 176.425 174.700 0.032 0.000 1.134 162 T CA 0.300 62.346 62.100 -0.090 0.000 1.051 162 T CB -0.285 68.514 68.868 -0.115 0.000 0.959 162 T HN 0.411 nan 8.240 nan 0.000 0.525 163 I N 0.162 120.763 120.570 0.051 0.000 3.443 163 I HA 0.087 4.259 4.170 0.003 0.000 0.277 163 I C 2.675 178.904 176.117 0.186 0.000 1.169 163 I CA 0.268 61.640 61.300 0.121 0.000 1.419 163 I CB -0.262 37.815 38.000 0.128 0.000 1.331 163 I HN 0.214 nan 8.210 nan 0.000 0.458 164 S N 1.825 117.587 115.700 0.104 0.000 2.390 164 S HA -0.183 4.288 4.470 0.003 0.000 0.234 164 S C -0.387 174.313 174.600 0.168 0.000 1.063 164 S CA 2.357 60.601 58.200 0.074 0.000 1.108 164 S CB -1.158 62.026 63.200 -0.026 0.000 0.975 164 S HN 0.141 nan 8.310 nan 0.000 0.442 165 P HA -0.121 nan 4.420 nan 0.000 0.216 165 P C 1.481 178.875 177.300 0.156 0.000 1.150 165 P CA 1.469 64.658 63.100 0.147 0.000 0.843 165 P CB -0.159 31.619 31.700 0.129 0.000 0.787 166 Q N -1.559 118.321 119.800 0.132 0.000 2.308 166 Q HA -0.200 4.142 4.340 0.003 0.000 0.209 166 Q C 1.178 177.134 176.000 -0.073 0.000 0.985 166 Q CA 1.671 57.479 55.803 0.009 0.000 0.881 166 Q CB -0.896 27.802 28.738 -0.066 0.000 0.917 166 Q HN 0.366 nan 8.270 nan 0.000 0.443 167 Y N -1.800 118.491 120.300 -0.014 0.000 2.482 167 Y HA 0.204 4.756 4.550 0.003 0.000 0.270 167 Y C 0.937 176.816 175.900 -0.036 0.000 1.152 167 Y CA 0.337 58.415 58.100 -0.037 0.000 1.292 167 Y CB 0.655 39.075 38.460 -0.067 0.000 1.070 167 Y HN 0.048 nan 8.280 nan 0.000 0.528 168 L N -2.765 118.547 121.223 0.148 0.000 3.327 168 L HA 0.375 4.716 4.340 0.003 0.000 0.299 168 L C 2.116 179.122 176.870 0.226 0.000 1.201 168 L CA 0.439 55.369 54.840 0.150 0.000 1.059 168 L CB -0.302 41.790 42.059 0.054 0.000 1.488 168 L HN -0.060 nan 8.230 nan 0.000 0.609 169 A N 1.804 124.754 122.820 0.217 0.000 1.915 169 A HA -0.302 4.019 4.320 0.003 0.000 0.220 169 A C 1.948 179.690 177.584 0.264 0.000 1.198 169 A CA 2.463 54.684 52.037 0.307 0.000 0.647 169 A CB -0.723 18.424 19.000 0.245 0.000 0.825 169 A HN 0.653 nan 8.150 nan 0.000 0.456 170 D N -0.261 120.240 120.400 0.168 0.000 2.354 170 D HA -0.126 4.516 4.640 0.003 0.000 0.216 170 D C 1.368 177.742 176.300 0.124 0.000 0.970 170 D CA 1.172 55.249 54.000 0.130 0.000 0.905 170 D CB -0.319 40.529 40.800 0.081 0.000 0.903 170 D HN 0.532 nan 8.370 nan 0.000 0.508 171 L N -0.048 121.262 121.223 0.144 0.000 2.731 171 L HA 0.178 4.519 4.340 0.003 0.000 0.240 171 L C 0.352 177.221 176.870 -0.002 0.000 1.120 171 L CA -0.194 54.711 54.840 0.109 0.000 0.913 171 L CB 1.168 43.351 42.059 0.206 0.000 1.213 171 L HN -0.198 nan 8.230 nan 0.000 0.515 172 V N -0.393 119.493 119.914 -0.047 0.000 2.546 172 V HA 0.157 4.279 4.120 0.003 0.000 0.284 172 V C 0.965 176.819 176.094 -0.399 0.000 1.050 172 V CA 0.198 62.292 62.300 -0.343 0.000 0.981 172 V CB 1.621 33.088 31.823 -0.594 0.000 0.990 172 V HN 0.134 nan 8.190 nan 0.000 0.474 173 S N 3.088 118.580 115.700 -0.347 0.000 2.506 173 S HA 0.301 4.773 4.470 0.003 0.000 0.219 173 S C -0.149 174.396 174.600 -0.091 0.000 1.031 173 S CA 0.143 58.257 58.200 -0.142 0.000 0.911 173 S CB 0.251 63.432 63.200 -0.032 0.000 0.812 173 S HN 0.654 nan 8.310 nan 0.000 0.497 174 F N 0.776 120.461 119.950 -0.443 0.000 2.596 174 F HA 0.678 5.207 4.527 0.003 0.000 0.311 174 F C -0.690 174.878 175.800 -0.386 0.000 1.116 174 F CA -0.698 57.152 58.000 -0.249 0.000 0.957 174 F CB 1.011 39.979 39.000 -0.054 0.000 1.250 174 F HN -0.048 nan 8.300 nan 0.000 0.444 175 G N 3.030 111.163 108.800 -1.112 0.000 2.566 175 G HA2 0.749 4.710 3.960 0.003 0.000 0.311 175 G HA3 0.749 4.710 3.960 0.003 0.000 0.311 175 G C -1.975 172.215 174.900 -1.184 0.000 1.322 175 G CA -0.600 43.930 45.100 -0.950 0.000 0.969 175 G HN 1.030 nan 8.290 nan 0.000 0.490 176 A N 2.297 124.553 122.820 -0.940 0.000 2.350 176 A HA 0.786 5.108 4.320 0.003 0.000 0.324 176 A C -0.465 176.903 177.584 -0.360 0.000 1.118 176 A CA -0.649 51.043 52.037 -0.574 0.000 0.783 176 A CB 1.049 19.923 19.000 -0.210 0.000 1.236 176 A HN 0.574 nan 8.150 nan 0.000 0.457 177 I N 2.469 122.834 120.570 -0.343 0.000 2.354 177 I HA 0.361 4.533 4.170 0.003 0.000 0.292 177 I C 1.045 177.118 176.117 -0.073 0.000 0.989 177 I CA -0.034 61.148 61.300 -0.196 0.000 1.188 177 I CB 0.815 38.704 38.000 -0.186 0.000 1.342 177 I HN 0.767 nan 8.210 nan 0.000 0.457 178 G N 3.559 112.332 108.800 -0.045 0.000 2.572 178 G HA2 0.378 4.339 3.960 0.003 0.000 0.261 178 G HA3 0.378 4.339 3.960 0.003 0.000 0.261 178 G C 0.984 175.886 174.900 0.003 0.000 1.197 178 G CA 0.150 45.248 45.100 -0.004 0.000 0.870 178 G HN 0.770 nan 8.290 nan 0.000 0.548 179 A N 0.678 123.512 122.820 0.024 0.000 1.927 179 A HA -0.172 4.149 4.320 0.003 0.000 0.220 179 A C 2.369 179.956 177.584 0.006 0.000 1.185 179 A CA 1.810 53.866 52.037 0.031 0.000 0.639 179 A CB -0.367 18.663 19.000 0.049 0.000 0.820 179 A HN 0.660 nan 8.150 nan 0.000 0.451 180 R N -0.889 119.606 120.500 -0.009 0.000 2.285 180 R HA -0.034 4.308 4.340 0.003 0.000 0.213 180 R C 1.397 177.643 176.300 -0.090 0.000 1.068 180 R CA 1.440 57.520 56.100 -0.033 0.000 1.004 180 R CB -0.170 30.116 30.300 -0.023 0.000 0.873 180 R HN 0.765 nan 8.270 nan 0.000 0.467 181 T N -5.320 109.151 114.554 -0.138 0.000 2.975 181 T HA 0.092 4.444 4.350 0.003 0.000 0.257 181 T C 1.570 176.192 174.700 -0.131 0.000 1.003 181 T CA -0.102 61.832 62.100 -0.275 0.000 0.932 181 T CB 0.459 68.884 68.868 -0.738 0.000 1.087 181 T HN -0.125 nan 8.240 nan 0.000 0.512 182 T N 2.792 117.343 114.554 -0.005 0.000 2.802 182 T HA -0.130 4.222 4.350 0.003 0.000 0.269 182 T C 1.592 176.276 174.700 -0.027 0.000 1.062 182 T CA 1.632 63.786 62.100 0.090 0.000 1.133 182 T CB -0.274 68.654 68.868 0.099 0.000 0.852 182 T HN 0.563 nan 8.240 nan 0.000 0.485 183 E N 0.549 120.725 120.200 -0.040 0.000 2.442 183 E HA 0.101 4.452 4.350 0.003 0.000 0.195 183 E C 0.806 177.382 176.600 -0.040 0.000 1.030 183 E CA -0.232 56.136 56.400 -0.054 0.000 0.869 183 E CB 0.212 29.889 29.700 -0.039 0.000 0.857 183 E HN 0.182 nan 8.360 nan 0.000 0.505 184 S N 1.265 116.955 115.700 -0.017 0.000 2.466 184 S HA -0.053 4.418 4.470 0.003 0.000 0.286 184 S C 0.999 175.618 174.600 0.032 0.000 1.221 184 S CA -0.306 57.916 58.200 0.038 0.000 1.091 184 S CB 0.908 64.189 63.200 0.135 0.000 0.956 184 S HN 0.093 nan 8.310 nan 0.000 0.501 185 Q N 4.702 124.489 119.800 -0.023 0.000 2.112 185 Q HA -0.145 4.197 4.340 0.003 0.000 0.206 185 Q C 1.674 177.596 176.000 -0.130 0.000 0.987 185 Q CA 2.085 57.837 55.803 -0.086 0.000 0.858 185 Q CB -0.591 28.103 28.738 -0.073 0.000 0.905 185 Q HN 0.811 nan 8.270 nan 0.000 0.420 186 L N -0.264 120.905 121.223 -0.090 0.000 2.043 186 L HA -0.200 4.142 4.340 0.003 0.000 0.212 186 L C 1.753 178.429 176.870 -0.324 0.000 1.075 186 L CA 2.187 56.900 54.840 -0.212 0.000 0.752 186 L CB -0.610 41.355 42.059 -0.156 0.000 0.891 186 L HN 0.395 nan 8.230 nan 0.000 0.432 187 H N -1.626 117.358 119.070 -0.143 0.000 2.529 187 H HA 0.092 4.650 4.556 0.003 0.000 0.277 187 H C 2.228 177.540 175.328 -0.026 0.000 0.999 187 H CA 0.816 56.810 56.048 -0.089 0.000 1.256 187 H CB 0.062 29.821 29.762 -0.006 0.000 1.402 187 H HN 0.280 nan 8.280 nan 0.000 0.566 188 R N 0.389 120.903 120.500 0.023 0.000 2.075 188 R HA -0.040 4.301 4.340 0.003 0.000 0.226 188 R C 1.789 178.004 176.300 -0.141 0.000 1.114 188 R CA 1.125 57.226 56.100 0.002 0.000 0.972 188 R CB 0.090 30.304 30.300 -0.143 0.000 0.869 188 R HN 0.469 nan 8.270 nan 0.000 0.437 189 E N 0.827 120.803 120.200 -0.374 0.000 2.077 189 E HA -0.204 4.148 4.350 0.003 0.000 0.193 189 E C 1.949 178.330 176.600 -0.364 0.000 0.989 189 E CA 0.951 57.080 56.400 -0.452 0.000 0.800 189 E CB -0.120 29.249 29.700 -0.552 0.000 0.746 189 E HN 0.116 nan 8.360 nan 0.000 0.452 190 L N 1.102 122.016 121.223 -0.516 0.000 2.046 190 L HA -0.115 4.227 4.340 0.003 0.000 0.208 190 L C 2.244 179.047 176.870 -0.111 0.000 1.077 190 L CA 1.974 56.580 54.840 -0.389 0.000 0.747 190 L CB -0.460 41.371 42.059 -0.380 0.000 0.896 190 L HN 0.029 nan 8.230 nan 0.000 0.432 191 A N -0.729 122.064 122.820 -0.045 0.000 1.933 191 A HA -0.188 4.134 4.320 0.003 0.000 0.218 191 A C 2.414 180.021 177.584 0.037 0.000 1.175 191 A CA 1.649 53.684 52.037 -0.003 0.000 0.628 191 A CB -1.136 17.935 19.000 0.118 0.000 0.814 191 A HN 0.677 nan 8.150 nan 0.000 0.444 192 S N -1.108 114.661 115.700 0.116 0.000 2.547 192 S HA 0.171 4.643 4.470 0.003 0.000 0.235 192 S C 1.292 175.966 174.600 0.123 0.000 0.980 192 S CA 1.084 59.387 58.200 0.171 0.000 0.941 192 S CB -0.320 63.096 63.200 0.360 0.000 0.763 192 S HN 0.765 nan 8.310 nan 0.000 0.532 193 G N 0.314 109.169 108.800 0.090 0.000 3.695 193 G HA2 0.443 4.404 3.960 0.003 0.000 0.277 193 G HA3 0.443 4.404 3.960 0.003 0.000 0.277 193 G C -0.018 174.841 174.900 -0.069 0.000 1.001 193 G CA -0.490 44.648 45.100 0.063 0.000 0.837 193 G HN 0.412 nan 8.290 nan 0.000 0.492 194 L N 1.044 122.148 121.223 -0.197 0.000 2.375 194 L HA 0.285 4.626 4.340 0.003 0.000 0.271 194 L C 0.860 177.394 176.870 -0.560 0.000 1.107 194 L CA -0.475 54.062 54.840 -0.505 0.000 0.806 194 L CB 1.746 43.333 42.059 -0.788 0.000 1.146 194 L HN -0.040 nan 8.230 nan 0.000 0.447 195 S N 2.457 117.762 115.700 -0.658 0.000 2.768 195 S HA 0.274 4.746 4.470 0.003 0.000 0.246 195 S C -0.519 173.998 174.600 -0.140 0.000 1.006 195 S CA -0.211 57.814 58.200 -0.291 0.000 1.075 195 S CB -0.852 62.304 63.200 -0.072 0.000 0.786 195 S HN 0.448 nan 8.310 nan 0.000 0.468 196 F N -2.414 117.587 119.950 0.086 0.000 2.773 196 F HA 0.628 5.157 4.527 0.003 0.000 0.314 196 F C -3.559 172.342 175.800 0.168 0.000 1.160 196 F CA -3.287 54.792 58.000 0.132 0.000 0.920 196 F CB -0.139 38.918 39.000 0.095 0.000 1.323 196 F HN -0.325 nan 8.300 nan 0.000 0.457 197 P HA 0.333 nan 4.420 nan 0.000 0.268 197 P C -1.023 176.550 177.300 0.455 0.000 1.205 197 P CA -0.181 63.242 63.100 0.538 0.000 0.771 197 P CB 1.155 33.212 31.700 0.595 0.000 0.858 198 V N 3.295 123.318 119.914 0.181 0.000 2.487 198 V HA 0.621 4.742 4.120 0.003 0.000 0.298 198 V C 0.641 176.360 176.094 -0.626 0.000 1.028 198 V CA -0.494 61.672 62.300 -0.223 0.000 0.860 198 V CB 1.856 33.473 31.823 -0.343 0.000 0.991 198 V HN 0.695 nan 8.190 nan 0.000 0.427 199 G N 3.399 111.763 108.800 -0.725 0.000 2.335 199 G HA2 0.620 4.582 3.960 0.003 0.000 0.316 199 G HA3 0.620 4.582 3.960 0.003 0.000 0.316 199 G C -1.114 173.441 174.900 -0.574 0.000 1.129 199 G CA -0.246 44.287 45.100 -0.945 0.000 0.899 199 G HN 0.409 nan 8.290 nan 0.000 0.448 200 F N 2.027 121.830 119.950 -0.244 0.000 2.385 200 F HA 0.360 4.888 4.527 0.003 0.000 0.360 200 F C 1.042 176.816 175.800 -0.044 0.000 1.122 200 F CA -0.583 57.354 58.000 -0.104 0.000 1.090 200 F CB 1.726 40.685 39.000 -0.069 0.000 1.150 200 F HN 0.181 nan 8.300 nan 0.000 0.472 201 K N 3.680 124.164 120.400 0.139 0.000 2.237 201 K HA 0.131 4.453 4.320 0.003 0.000 0.270 201 K C 0.377 177.042 176.600 0.108 0.000 1.015 201 K CA -0.608 55.742 56.287 0.105 0.000 0.949 201 K CB 0.619 33.156 32.500 0.061 0.000 0.976 201 K HN 0.696 nan 8.250 nan 0.000 0.472 202 N N 0.173 118.929 118.700 0.093 0.000 2.326 202 N HA 0.003 4.744 4.740 0.003 0.000 0.239 202 N C 0.316 175.860 175.510 0.058 0.000 1.301 202 N CA -0.477 52.617 53.050 0.073 0.000 0.909 202 N CB 0.287 38.816 38.487 0.071 0.000 1.156 202 N HN 0.531 nan 8.380 nan 0.000 0.462 203 G N -0.897 107.928 108.800 0.041 0.000 2.630 203 G HA2 0.029 3.991 3.960 0.003 0.000 0.236 203 G HA3 0.029 3.991 3.960 0.003 0.000 0.236 203 G C 1.217 176.141 174.900 0.040 0.000 1.248 203 G CA 0.118 45.237 45.100 0.032 0.000 0.844 203 G HN 0.734 nan 8.290 nan 0.000 0.588 204 T N -1.563 113.013 114.554 0.036 0.000 3.051 204 T HA -0.105 4.247 4.350 0.003 0.000 0.269 204 T C 1.300 176.024 174.700 0.039 0.000 1.127 204 T CA 1.303 63.429 62.100 0.044 0.000 1.107 204 T CB -0.042 68.849 68.868 0.039 0.000 0.898 204 T HN 0.588 nan 8.240 nan 0.000 0.517 205 D N 0.681 121.100 120.400 0.030 0.000 2.325 205 D HA 0.251 4.893 4.640 0.003 0.000 0.225 205 D C 1.598 177.915 176.300 0.028 0.000 1.096 205 D CA 0.291 54.307 54.000 0.026 0.000 0.844 205 D CB -0.692 40.118 40.800 0.018 0.000 0.925 205 D HN 0.493 nan 8.370 nan 0.000 0.513 206 G N 0.056 108.878 108.800 0.037 0.000 2.179 206 G HA2 -0.280 3.682 3.960 0.003 0.000 0.260 206 G HA3 -0.280 3.682 3.960 0.003 0.000 0.260 206 G C 0.464 175.385 174.900 0.034 0.000 0.977 206 G CA 0.554 45.678 45.100 0.039 0.000 0.641 206 G HN 0.596 nan 8.290 nan 0.000 0.533 207 T N 0.011 114.582 114.554 0.029 0.000 2.899 207 T HA 0.674 5.026 4.350 0.003 0.000 0.284 207 T C 1.581 176.298 174.700 0.030 0.000 1.004 207 T CA -0.234 61.881 62.100 0.024 0.000 1.043 207 T CB 1.828 70.705 68.868 0.015 0.000 1.013 207 T HN 0.174 nan 8.240 nan 0.000 0.518 208 L N 0.606 121.847 121.223 0.029 0.000 2.556 208 L HA 0.136 4.477 4.340 0.003 0.000 0.226 208 L C 1.895 178.777 176.870 0.019 0.000 1.089 208 L CA -0.020 54.841 54.840 0.035 0.000 0.864 208 L CB -0.610 41.476 42.059 0.045 0.000 1.067 208 L HN 0.514 nan 8.230 nan 0.000 0.477 209 N N 1.376 120.082 118.700 0.010 0.000 2.060 209 N HA -0.217 4.525 4.740 0.003 0.000 0.195 209 N C 1.940 177.437 175.510 -0.022 0.000 1.028 209 N CA 1.960 55.008 53.050 -0.003 0.000 0.861 209 N CB -0.778 37.707 38.487 -0.004 0.000 1.029 209 N HN 0.322 nan 8.380 nan 0.000 0.428 210 V N -2.012 117.887 119.914 -0.025 0.000 2.407 210 V HA -0.046 4.075 4.120 0.003 0.000 0.248 210 V C 2.079 178.119 176.094 -0.090 0.000 1.055 210 V CA 1.787 64.055 62.300 -0.052 0.000 1.049 210 V CB -1.228 30.573 31.823 -0.036 0.000 0.662 210 V HN 0.317 nan 8.190 nan 0.000 0.455 211 A N 0.097 122.890 122.820 -0.044 0.000 1.968 211 A HA 0.032 4.354 4.320 0.003 0.000 0.217 211 A C 2.333 179.868 177.584 -0.081 0.000 1.169 211 A CA 1.685 53.696 52.037 -0.044 0.000 0.638 211 A CB -0.628 18.413 19.000 0.069 0.000 0.812 211 A HN 0.420 nan 8.150 nan 0.000 0.446 212 V N 0.804 120.697 119.914 -0.034 0.000 2.358 212 V HA -0.209 3.913 4.120 0.003 0.000 0.246 212 V C 2.024 178.079 176.094 -0.066 0.000 1.047 212 V CA 2.193 64.484 62.300 -0.016 0.000 1.035 212 V CB -0.705 31.124 31.823 0.010 0.000 0.658 212 V HN 0.510 nan 8.190 nan 0.000 0.452 213 D N 0.563 120.907 120.400 -0.095 0.000 2.144 213 D HA -0.107 4.534 4.640 0.003 0.000 0.200 213 D C 2.223 178.400 176.300 -0.205 0.000 0.978 213 D CA 1.519 55.452 54.000 -0.112 0.000 0.833 213 D CB -0.268 40.473 40.800 -0.099 0.000 0.961 213 D HN 0.449 nan 8.370 nan 0.000 0.470 214 A N 0.688 123.281 122.820 -0.377 0.000 1.877 214 A HA -0.196 4.126 4.320 0.003 0.000 0.216 214 A C 2.568 179.742 177.584 -0.683 0.000 1.186 214 A CA 1.358 52.931 52.037 -0.773 0.000 0.620 214 A CB -1.010 17.079 19.000 -1.518 0.000 0.822 214 A HN 0.342 nan 8.150 nan 0.000 0.443 215 C N -0.657 118.398 119.300 -0.410 0.000 2.429 215 C HA -0.125 4.337 4.460 0.003 0.000 0.277 215 C C 2.946 177.965 174.990 0.048 0.000 1.262 215 C CA 1.138 60.147 59.018 -0.015 0.000 1.733 215 C CB -1.213 26.594 27.740 0.110 0.000 2.010 215 C HN 0.616 nan 8.230 nan 0.000 0.483 216 Q N 0.837 120.647 119.800 0.017 0.000 2.061 216 Q HA -0.159 4.183 4.340 0.003 0.000 0.204 216 Q C 2.556 178.648 176.000 0.152 0.000 0.984 216 Q CA 2.008 57.864 55.803 0.087 0.000 0.846 216 Q CB -0.756 28.010 28.738 0.047 0.000 0.902 216 Q HN 0.747 nan 8.270 nan 0.000 0.421 217 A N 1.351 124.201 122.820 0.050 0.000 1.877 217 A HA -0.045 4.276 4.320 0.003 0.000 0.216 217 A C 2.324 180.087 177.584 0.299 0.000 1.186 217 A CA 1.775 53.878 52.037 0.110 0.000 0.620 217 A CB -0.690 18.299 19.000 -0.017 0.000 0.822 217 A HN 0.377 nan 8.150 nan 0.000 0.443 218 A N -0.547 122.386 122.820 0.190 0.000 2.178 218 A HA 0.276 4.597 4.320 0.003 0.000 0.218 218 A C 2.185 179.918 177.584 0.248 0.000 1.157 218 A CA 1.579 53.773 52.037 0.262 0.000 0.689 218 A CB -0.642 18.556 19.000 0.329 0.000 0.787 218 A HN 0.985 nan 8.150 nan 0.000 0.465 219 A N -1.099 121.860 122.820 0.232 0.000 2.123 219 A HA 0.203 4.525 4.320 0.003 0.000 0.214 219 A C 0.954 178.566 177.584 0.047 0.000 1.152 219 A CA 0.381 52.496 52.037 0.129 0.000 0.728 219 A CB -0.328 18.731 19.000 0.098 0.000 0.814 219 A HN 0.596 nan 8.150 nan 0.000 0.464 220 H N -0.834 118.244 119.070 0.014 0.000 2.505 220 H HA 0.486 5.043 4.556 0.003 0.000 0.358 220 H C 0.436 175.634 175.328 -0.216 0.000 1.304 220 H CA 0.201 56.176 56.048 -0.121 0.000 1.393 220 H CB 0.728 30.367 29.762 -0.206 0.000 1.591 220 H HN 0.151 nan 8.280 nan 0.000 0.595 221 S N 0.765 116.380 115.700 -0.141 0.000 2.525 221 S HA 0.235 4.706 4.470 0.003 0.000 0.278 221 S C -0.926 173.489 174.600 -0.307 0.000 1.234 221 S CA -0.581 57.546 58.200 -0.121 0.000 1.058 221 S CB -0.018 63.150 63.200 -0.053 0.000 0.983 221 S HN 0.524 nan 8.310 nan 0.000 0.495 222 H N 2.475 121.664 119.070 0.198 0.000 2.797 222 H HA 0.374 4.932 4.556 0.003 0.000 0.372 222 H C -0.846 174.702 175.328 0.366 0.000 1.168 222 H CA -0.584 55.612 56.048 0.247 0.000 1.163 222 H CB 1.450 31.371 29.762 0.265 0.000 1.778 222 H HN 0.728 nan 8.280 nan 0.000 0.551 223 H N 2.077 121.311 119.070 0.274 0.000 2.792 223 H HA 0.194 4.752 4.556 0.003 0.000 0.298 223 H C -0.741 174.706 175.328 0.198 0.000 1.042 223 H CA -0.395 55.730 56.048 0.129 0.000 1.300 223 H CB 0.669 30.470 29.762 0.065 0.000 1.431 223 H HN 0.386 nan 8.280 nan 0.000 0.496 224 F N 0.642 120.634 119.950 0.071 0.000 2.740 224 F HA 0.647 5.176 4.527 0.003 0.000 0.357 224 F C -1.037 174.751 175.800 -0.020 0.000 1.141 224 F CA -1.551 56.465 58.000 0.026 0.000 1.044 224 F CB 1.344 40.351 39.000 0.012 0.000 1.430 224 F HN 0.070 nan 8.300 nan 0.000 0.518 225 M N 2.011 121.758 119.600 0.245 0.000 2.167 225 M HA 0.621 5.103 4.480 0.003 0.000 0.333 225 M C -0.328 176.089 176.300 0.194 0.000 1.030 225 M CA -0.126 55.224 55.300 0.084 0.000 0.963 225 M CB 1.186 33.831 32.600 0.074 0.000 1.589 225 M HN 1.036 nan 8.290 nan 0.000 0.431 226 S N 2.187 117.910 115.700 0.039 0.000 2.806 226 S HA 0.883 5.355 4.470 0.003 0.000 0.306 226 S C -0.601 174.010 174.600 0.018 0.000 1.167 226 S CA -0.810 57.452 58.200 0.102 0.000 0.847 226 S CB 1.301 64.589 63.200 0.147 0.000 1.216 226 S HN 0.645 nan 8.310 nan 0.000 0.532 227 V N 0.242 120.174 119.914 0.031 0.000 2.732 227 V HA 0.891 5.013 4.120 0.003 0.000 0.310 227 V C 0.402 176.480 176.094 -0.027 0.000 1.053 227 V CA 0.242 62.547 62.300 0.007 0.000 0.957 227 V CB 0.769 32.613 31.823 0.035 0.000 1.018 227 V HN 1.270 nan 8.190 nan 0.000 0.452 228 T N 1.354 115.887 114.554 -0.035 0.000 2.732 228 T HA 0.336 4.688 4.350 0.003 0.000 0.287 228 T C 0.952 175.592 174.700 -0.099 0.000 0.993 228 T CA -0.352 61.715 62.100 -0.054 0.000 0.966 228 T CB 0.476 69.334 68.868 -0.017 0.000 1.047 228 T HN 0.702 nan 8.240 nan 0.000 0.527 229 K N -0.138 120.174 120.400 -0.146 0.000 2.280 229 K HA -0.089 4.233 4.320 0.003 0.000 0.202 229 K C 1.485 177.885 176.600 -0.334 0.000 1.047 229 K CA 1.068 57.193 56.287 -0.270 0.000 0.942 229 K CB -0.342 31.977 32.500 -0.300 0.000 0.739 229 K HN 0.611 nan 8.250 nan 0.000 0.457 230 H N -0.542 118.474 119.070 -0.089 0.000 2.517 230 H HA 0.112 4.669 4.556 0.003 0.000 0.282 230 H C 0.876 176.174 175.328 -0.049 0.000 1.023 230 H CA 0.658 56.667 56.048 -0.065 0.000 1.169 230 H CB 0.387 30.120 29.762 -0.048 0.000 1.454 230 H HN 0.371 nan 8.280 nan 0.000 0.556 231 G N 1.022 109.834 108.800 0.019 0.000 2.153 231 G HA2 -0.272 3.689 3.960 0.003 0.000 0.252 231 G HA3 -0.272 3.689 3.960 0.003 0.000 0.252 231 G C 0.146 175.069 174.900 0.039 0.000 0.994 231 G CA 0.521 45.643 45.100 0.036 0.000 0.698 231 G HN 0.236 nan 8.290 nan 0.000 0.521 232 V N 0.225 120.158 119.914 0.032 0.000 2.630 232 V HA 0.835 4.956 4.120 0.003 0.000 0.305 232 V C 0.861 176.956 176.094 0.002 0.000 1.046 232 V CA -0.571 61.737 62.300 0.015 0.000 0.934 232 V CB 1.752 33.581 31.823 0.010 0.000 1.003 232 V HN 1.117 nan 8.190 nan 0.000 0.451 233 A N 2.771 125.590 122.820 -0.003 0.000 2.440 233 A HA 0.803 5.125 4.320 0.003 0.000 0.251 233 A C 0.240 177.807 177.584 -0.029 0.000 1.089 233 A CA 0.436 52.468 52.037 -0.008 0.000 0.779 233 A CB 0.212 19.210 19.000 -0.002 0.000 1.022 233 A HN 1.626 nan 8.150 nan 0.000 0.492 234 A N 1.997 124.787 122.820 -0.050 0.000 2.609 234 A HA 0.663 4.984 4.320 0.003 0.000 0.291 234 A C -0.712 176.794 177.584 -0.131 0.000 1.096 234 A CA -0.628 51.359 52.037 -0.082 0.000 0.684 234 A CB 0.682 19.628 19.000 -0.089 0.000 1.282 234 A HN 0.749 nan 8.150 nan 0.000 0.412 235 I N 2.297 122.773 120.570 -0.158 0.000 2.347 235 I HA 0.213 4.385 4.170 0.003 0.000 0.294 235 I C 0.175 176.073 176.117 -0.365 0.000 1.090 235 I CA 0.169 61.329 61.300 -0.233 0.000 1.314 235 I CB 0.827 38.705 38.000 -0.203 0.000 1.423 235 I HN 0.566 nan 8.210 nan 0.000 0.503 236 T N 4.408 118.650 114.554 -0.521 0.000 2.909 236 T HA 0.319 4.670 4.350 0.003 0.000 0.289 236 T C 0.196 174.526 174.700 -0.617 0.000 1.005 236 T CA -0.292 61.427 62.100 -0.633 0.000 1.084 236 T CB 1.100 69.344 68.868 -1.040 0.000 0.975 236 T HN 0.486 nan 8.240 nan 0.000 0.509 237 T N 2.637 116.954 114.554 -0.395 0.000 2.890 237 T HA 0.503 4.854 4.350 0.003 0.000 0.295 237 T C 0.296 174.978 174.700 -0.030 0.000 0.993 237 T CA -0.905 61.093 62.100 -0.169 0.000 0.979 237 T CB 1.138 69.943 68.868 -0.106 0.000 0.967 237 T HN 0.778 nan 8.240 nan 0.000 0.441 238 T N 0.167 114.779 114.554 0.096 0.000 2.902 238 T HA 0.461 4.813 4.350 0.003 0.000 0.280 238 T C 1.119 175.863 174.700 0.073 0.000 0.992 238 T CA -0.884 61.281 62.100 0.109 0.000 1.015 238 T CB 1.948 70.957 68.868 0.236 0.000 1.044 238 T HN 0.521 nan 8.240 nan 0.000 0.520 239 K N 0.340 120.763 120.400 0.040 0.000 2.284 239 K HA 0.353 4.675 4.320 0.003 0.000 0.198 239 K C 0.782 177.380 176.600 -0.003 0.000 1.048 239 K CA 0.605 56.896 56.287 0.007 0.000 0.987 239 K CB -0.422 32.071 32.500 -0.013 0.000 0.800 239 K HN 1.157 nan 8.250 nan 0.000 0.486 240 G N 1.022 109.838 108.800 0.026 0.000 2.770 240 G HA2 -0.162 3.800 3.960 0.003 0.000 0.686 240 G HA3 -0.162 3.800 3.960 0.003 0.000 0.686 240 G C -1.731 173.170 174.900 0.001 0.000 1.180 240 G CA -0.725 44.392 45.100 0.029 0.000 0.767 240 G HN 0.248 nan 8.290 nan 0.000 0.646 241 N N 0.872 119.590 118.700 0.030 0.000 2.443 241 N HA 0.365 5.107 4.740 0.003 0.000 0.269 241 N C 1.081 176.590 175.510 -0.001 0.000 0.985 241 N CA -0.332 52.709 53.050 -0.015 0.000 0.921 241 N CB 1.479 39.984 38.487 0.030 0.000 1.195 241 N HN 0.720 nan 8.380 nan 0.000 0.492 242 E N 2.784 122.913 120.200 -0.118 0.000 2.463 242 E HA -0.017 4.335 4.350 0.003 0.000 0.193 242 E C -0.465 176.233 176.600 0.164 0.000 1.041 242 E CA 0.364 56.755 56.400 -0.015 0.000 0.879 242 E CB -0.444 29.227 29.700 -0.048 0.000 0.997 242 E HN 0.653 nan 8.360 nan 0.000 0.478 243 H N 0.087 119.251 119.070 0.156 0.000 2.533 243 H HA 0.337 4.895 4.556 0.003 0.000 0.281 243 H C -0.647 174.868 175.328 0.311 0.000 1.238 243 H CA -0.797 55.383 56.048 0.220 0.000 1.024 243 H CB 0.102 29.985 29.762 0.202 0.000 1.604 243 H HN 0.074 nan 8.280 nan 0.000 0.531 244 C N 2.150 121.684 119.300 0.390 0.000 2.303 244 C HA 0.430 4.891 4.460 0.003 0.000 0.326 244 C C -0.032 175.203 174.990 0.409 0.000 1.285 244 C CA -0.849 58.368 59.018 0.332 0.000 1.675 244 C CB -1.150 26.813 27.740 0.371 0.000 2.289 244 C HN 0.554 nan 8.230 nan 0.000 0.512 245 F N 1.213 121.318 119.950 0.259 0.000 2.654 245 F HA 0.890 5.419 4.527 0.002 0.000 0.334 245 F C -0.637 175.309 175.800 0.243 0.000 1.078 245 F CA -1.488 56.641 58.000 0.214 0.000 0.986 245 F CB 0.197 39.289 39.000 0.154 0.000 1.362 245 F HN 0.194 nan 8.300 nan 0.000 0.498 246 V N 2.291 122.436 119.914 0.386 0.000 2.539 246 V HA 0.414 4.536 4.120 0.003 0.000 0.292 246 V C -0.042 176.232 176.094 0.300 0.000 1.045 246 V CA -0.673 61.785 62.300 0.262 0.000 0.945 246 V CB 1.499 33.444 31.823 0.202 0.000 0.993 246 V HN 0.602 nan 8.190 nan 0.000 0.464 247 I N 5.283 125.978 120.570 0.209 0.000 2.406 247 I HA 0.399 4.571 4.170 0.003 0.000 0.290 247 I C -0.581 175.630 176.117 0.157 0.000 0.999 247 I CA -0.465 60.959 61.300 0.205 0.000 1.124 247 I CB 1.654 39.755 38.000 0.168 0.000 1.289 247 I HN 0.335 nan 8.210 nan 0.000 0.441 248 L N 7.202 128.521 121.223 0.159 0.000 2.265 248 L HA 0.390 4.732 4.340 0.003 0.000 0.288 248 L C 0.394 177.355 176.870 0.152 0.000 1.058 248 L CA -0.402 54.525 54.840 0.145 0.000 0.809 248 L CB 0.551 42.700 42.059 0.150 0.000 1.179 248 L HN 0.684 nan 8.230 nan 0.000 0.429 249 R N 1.356 121.937 120.500 0.135 0.000 2.592 249 R HA 0.513 4.855 4.340 0.003 0.000 0.439 249 R C 0.269 176.662 176.300 0.156 0.000 0.995 249 R CA -0.124 56.061 56.100 0.143 0.000 1.141 249 R CB 0.220 30.575 30.300 0.092 0.000 1.495 249 R HN 0.649 nan 8.270 nan 0.000 0.579 250 G N -0.785 108.102 108.800 0.145 0.000 2.681 250 G HA2 0.280 4.242 3.960 0.003 0.000 0.220 250 G HA3 0.280 4.242 3.960 0.003 0.000 0.220 250 G C 0.095 175.052 174.900 0.096 0.000 1.353 250 G CA -0.139 45.037 45.100 0.127 0.000 0.872 250 G HN 1.178 nan 8.290 nan 0.000 0.557 251 G N -2.223 106.626 108.800 0.082 0.000 2.359 251 G HA2 0.535 4.496 3.960 0.003 0.000 0.293 251 G HA3 0.535 4.496 3.960 0.003 0.000 0.293 251 G C 0.439 175.368 174.900 0.049 0.000 1.300 251 G CA 0.465 45.603 45.100 0.064 0.000 0.888 251 G HN 0.951 nan 8.290 nan 0.000 0.541 252 K N -0.128 120.295 120.400 0.039 0.000 2.020 252 K HA -0.123 4.199 4.320 0.003 0.000 0.212 252 K C 2.287 178.901 176.600 0.024 0.000 1.050 252 K CA 1.743 58.048 56.287 0.029 0.000 0.929 252 K CB -0.129 32.385 32.500 0.024 0.000 0.714 252 K HN 0.398 nan 8.250 nan 0.000 0.443 253 K N 0.446 120.859 120.400 0.022 0.000 2.589 253 K HA -0.097 4.225 4.320 0.003 0.000 0.195 253 K C 0.041 176.648 176.600 0.012 0.000 1.040 253 K CA 0.634 56.930 56.287 0.015 0.000 0.950 253 K CB -0.174 32.334 32.500 0.014 0.000 0.781 253 K HN 0.390 nan 8.250 nan 0.000 0.486 254 G N 0.075 108.888 108.800 0.021 0.000 2.619 254 G HA2 -0.233 3.729 3.960 0.003 0.000 0.686 254 G HA3 -0.233 3.729 3.960 0.003 0.000 0.686 254 G C -0.302 174.614 174.900 0.026 0.000 1.256 254 G CA -0.530 44.582 45.100 0.019 0.000 0.826 254 G HN 0.275 nan 8.290 nan 0.000 0.619 255 T N -1.399 113.176 114.554 0.034 0.000 2.908 255 T HA 0.377 4.729 4.350 0.003 0.000 0.325 255 T C 0.825 175.499 174.700 -0.044 0.000 1.092 255 T CA 0.845 62.982 62.100 0.062 0.000 1.125 255 T CB 0.864 69.808 68.868 0.127 0.000 1.016 255 T HN 2.084 nan 8.240 nan 0.000 0.550 256 N N 0.126 118.829 118.700 0.004 0.000 2.598 256 N HA 0.096 4.838 4.740 0.003 0.000 0.295 256 N C -0.303 175.203 175.510 -0.006 0.000 1.729 256 N CA -0.855 52.166 53.050 -0.047 0.000 0.877 256 N CB -0.547 37.954 38.487 0.023 0.000 1.405 256 N HN 0.877 nan 8.380 nan 0.000 0.491 257 Y N -1.451 118.869 120.300 0.034 0.000 2.467 257 Y HA 0.399 4.950 4.550 0.003 0.000 0.250 257 Y C -0.301 175.606 175.900 0.011 0.000 1.155 257 Y CA -1.227 56.892 58.100 0.032 0.000 1.249 257 Y CB -0.113 38.359 38.460 0.020 0.000 1.146 257 Y HN 0.007 nan 8.280 nan 0.000 0.524 258 D N 0.975 121.145 120.400 -0.384 0.000 2.313 258 D HA 0.207 4.849 4.640 0.003 0.000 0.247 258 D C 1.241 177.493 176.300 -0.080 0.000 1.094 258 D CA 0.353 54.220 54.000 -0.222 0.000 0.925 258 D CB 2.143 42.763 40.800 -0.301 0.000 1.188 258 D HN 0.236 nan 8.370 nan 0.000 0.430 259 A N 2.580 125.379 122.820 -0.034 0.000 1.915 259 A HA -0.326 3.996 4.320 0.003 0.000 0.220 259 A C 2.090 179.663 177.584 -0.019 0.000 1.198 259 A CA 2.520 54.550 52.037 -0.012 0.000 0.647 259 A CB -0.800 18.196 19.000 -0.006 0.000 0.825 259 A HN 0.762 nan 8.150 nan 0.000 0.456 260 K N -0.586 119.792 120.400 -0.036 0.000 2.147 260 K HA -0.098 4.224 4.320 0.003 0.000 0.205 260 K C 2.187 178.770 176.600 -0.028 0.000 1.049 260 K CA 1.591 57.860 56.287 -0.030 0.000 0.936 260 K CB -0.180 32.298 32.500 -0.037 0.000 0.722 260 K HN 0.425 nan 8.250 nan 0.000 0.446 261 S N -0.096 115.577 115.700 -0.044 0.000 2.345 261 S HA -0.086 4.386 4.470 0.003 0.000 0.219 261 S C 1.851 176.452 174.600 0.001 0.000 1.031 261 S CA 1.131 59.313 58.200 -0.030 0.000 0.984 261 S CB -0.134 63.032 63.200 -0.057 0.000 0.874 261 S HN 0.134 nan 8.310 nan 0.000 0.451 262 V N 2.320 122.239 119.914 0.009 0.000 2.282 262 V HA -0.290 3.831 4.120 0.003 0.000 0.249 262 V C 2.629 178.739 176.094 0.026 0.000 1.057 262 V CA 1.943 64.263 62.300 0.032 0.000 1.032 262 V CB -1.229 30.616 31.823 0.037 0.000 0.645 262 V HN 0.545 nan 8.190 nan 0.000 0.447 263 A N -0.510 122.318 122.820 0.014 0.000 1.877 263 A HA -0.205 4.116 4.320 0.003 0.000 0.216 263 A C 2.169 179.762 177.584 0.014 0.000 1.186 263 A CA 1.722 53.767 52.037 0.013 0.000 0.620 263 A CB -0.469 18.534 19.000 0.006 0.000 0.822 263 A HN 0.523 nan 8.150 nan 0.000 0.443 264 E N 0.122 120.328 120.200 0.010 0.000 2.153 264 E HA -0.102 4.250 4.350 0.003 0.000 0.194 264 E C 2.270 178.883 176.600 0.021 0.000 0.988 264 E CA 1.165 57.572 56.400 0.012 0.000 0.811 264 E CB -0.716 28.987 29.700 0.006 0.000 0.746 264 E HN 0.583 nan 8.360 nan 0.000 0.466 265 A N 1.841 124.678 122.820 0.028 0.000 1.845 265 A HA -0.221 4.101 4.320 0.003 0.000 0.215 265 A C 2.080 179.690 177.584 0.043 0.000 1.195 265 A CA 1.830 53.891 52.037 0.041 0.000 0.616 265 A CB -0.475 18.557 19.000 0.053 0.000 0.832 265 A HN 0.165 nan 8.150 nan 0.000 0.443 266 K N -0.137 120.287 120.400 0.040 0.000 2.127 266 K HA -0.173 4.149 4.320 0.003 0.000 0.208 266 K C 2.088 178.708 176.600 0.033 0.000 1.047 266 K CA 1.333 57.643 56.287 0.039 0.000 0.927 266 K CB -0.388 32.132 32.500 0.032 0.000 0.716 266 K HN 0.470 nan 8.250 nan 0.000 0.450 267 A N 1.031 123.868 122.820 0.027 0.000 2.067 267 A HA -0.163 4.159 4.320 0.003 0.000 0.219 267 A C 1.827 179.426 177.584 0.024 0.000 1.158 267 A CA 1.131 53.182 52.037 0.022 0.000 0.661 267 A CB -0.160 18.851 19.000 0.017 0.000 0.801 267 A HN 0.315 nan 8.150 nan 0.000 0.452 268 Q N -0.778 119.039 119.800 0.028 0.000 2.402 268 Q HA 0.239 4.580 4.340 0.003 0.000 0.206 268 Q C -0.254 175.767 176.000 0.035 0.000 0.919 268 Q CA -0.206 55.615 55.803 0.029 0.000 0.923 268 Q CB 0.059 28.814 28.738 0.029 0.000 1.048 268 Q HN 0.563 nan 8.270 nan 0.000 0.515 269 L N 4.131 125.380 121.223 0.043 0.000 2.477 269 L HA 0.098 4.440 4.340 0.003 0.000 0.272 269 L C -1.674 175.224 176.870 0.047 0.000 1.157 269 L CA -1.301 53.571 54.840 0.053 0.000 0.889 269 L CB -0.176 41.921 42.059 0.063 0.000 1.158 269 L HN 0.045 nan 8.230 nan 0.000 0.473 270 P HA 0.095 nan 4.420 nan 0.000 0.275 270 P C -0.667 176.662 177.300 0.047 0.000 1.270 270 P CA -0.642 62.485 63.100 0.044 0.000 0.791 270 P CB 0.568 32.296 31.700 0.046 0.000 1.089 271 A N -0.468 122.377 122.820 0.042 0.000 2.524 271 A HA 0.421 4.743 4.320 0.003 0.000 0.250 271 A C 1.378 178.991 177.584 0.048 0.000 1.078 271 A CA 0.588 52.649 52.037 0.040 0.000 0.761 271 A CB -1.534 17.486 19.000 0.033 0.000 1.012 271 A HN 0.928 nan 8.150 nan 0.000 0.500 272 G N 1.915 110.745 108.800 0.050 0.000 2.148 272 G HA2 -0.190 3.771 3.960 0.003 0.000 0.254 272 G HA3 -0.190 3.771 3.960 0.003 0.000 0.254 272 G C 0.597 175.544 174.900 0.079 0.000 0.981 272 G CA 0.901 46.036 45.100 0.059 0.000 0.670 272 G HN 2.141 nan 8.290 nan 0.000 0.528 273 S N -0.204 115.545 115.700 0.082 0.000 2.589 273 S HA 0.541 5.012 4.470 0.003 0.000 0.265 273 S C 0.574 175.243 174.600 0.115 0.000 1.342 273 S CA -0.062 58.203 58.200 0.109 0.000 1.005 273 S CB 1.341 64.603 63.200 0.103 0.000 0.909 273 S HN 0.393 nan 8.310 nan 0.000 0.555 274 N N -0.098 118.694 118.700 0.155 0.000 2.538 274 N HA 0.431 5.173 4.740 0.003 0.000 0.292 274 N C 0.328 175.896 175.510 0.098 0.000 1.262 274 N CA -0.184 52.945 53.050 0.131 0.000 0.976 274 N CB 0.409 39.009 38.487 0.189 0.000 1.161 274 N HN 0.897 nan 8.380 nan 0.000 0.598 275 G N 0.302 109.111 108.800 0.015 0.000 2.398 275 G HA2 0.317 4.279 3.960 0.003 0.000 0.246 275 G HA3 0.317 4.279 3.960 0.003 0.000 0.246 275 G C 0.325 175.222 174.900 -0.004 0.000 1.289 275 G CA -0.311 44.777 45.100 -0.020 0.000 0.869 275 G HN 0.358 nan 8.290 nan 0.000 0.543 276 L N 1.448 122.703 121.223 0.053 0.000 2.461 276 L HA 0.295 4.637 4.340 0.003 0.000 0.272 276 L C 0.715 177.632 176.870 0.078 0.000 1.197 276 L CA 0.060 54.969 54.840 0.116 0.000 0.836 276 L CB 0.866 42.988 42.059 0.106 0.000 1.105 276 L HN 0.482 nan 8.230 nan 0.000 0.477 277 M N 3.430 123.140 119.600 0.183 0.000 2.465 277 M HA 0.565 5.047 4.480 0.003 0.000 0.316 277 M C -1.357 175.039 176.300 0.160 0.000 1.121 277 M CA -0.411 54.974 55.300 0.142 0.000 0.934 277 M CB 1.926 34.685 32.600 0.265 0.000 1.692 277 M HN 0.433 nan 8.290 nan 0.000 0.444 278 I N 3.306 123.953 120.570 0.128 0.000 2.410 278 I HA 0.246 4.418 4.170 0.003 0.000 0.286 278 I C -0.971 175.242 176.117 0.161 0.000 1.009 278 I CA -0.731 60.678 61.300 0.181 0.000 1.111 278 I CB 1.663 39.813 38.000 0.249 0.000 1.262 278 I HN 0.612 nan 8.210 nan 0.000 0.443 279 D N 5.560 126.054 120.400 0.156 0.000 2.348 279 D HA 0.060 4.702 4.640 0.003 0.000 0.253 279 D C 0.484 176.941 176.300 0.261 0.000 1.161 279 D CA 0.251 54.319 54.000 0.114 0.000 0.876 279 D CB 0.801 41.643 40.800 0.071 0.000 1.160 279 D HN 0.267 nan 8.370 nan 0.000 0.459 280 Y N 1.721 122.033 120.300 0.019 0.000 2.337 280 Y HA -0.024 4.528 4.550 0.002 0.000 0.293 280 Y C 1.866 177.773 175.900 0.012 0.000 1.123 280 Y CA 0.322 58.403 58.100 -0.032 0.000 1.201 280 Y CB -0.890 37.539 38.460 -0.053 0.000 1.011 280 Y HN 0.386 nan 8.280 nan 0.000 0.545 281 S N -1.381 114.471 115.700 0.254 0.000 2.495 281 S HA 0.399 4.871 4.470 0.003 0.000 0.273 281 S C -0.083 174.700 174.600 0.304 0.000 1.156 281 S CA 0.146 58.489 58.200 0.238 0.000 1.032 281 S CB 1.032 64.377 63.200 0.241 0.000 1.160 281 S HN 0.469 nan 8.310 nan 0.000 0.489 282 H N -0.538 118.573 119.070 0.068 0.000 1.452 282 H HA -0.168 4.390 4.556 0.003 0.000 0.090 282 H C 1.517 176.890 175.328 0.075 0.000 2.395 282 H CA 1.312 57.398 56.048 0.064 0.000 1.901 282 H CB -1.712 28.085 29.762 0.060 0.000 2.257 282 H HN 0.889 nan 8.280 nan 0.000 0.961 283 G N -0.176 108.762 108.800 0.230 0.000 2.537 283 G HA2 -0.275 3.687 3.960 0.003 0.000 0.220 283 G HA3 -0.275 3.687 3.960 0.003 0.000 0.220 283 G C 1.132 176.128 174.900 0.160 0.000 1.111 283 G CA 1.346 46.539 45.100 0.156 0.000 0.748 283 G HN 0.539 nan 8.290 nan 0.000 0.564 284 N N -0.114 118.698 118.700 0.187 0.000 2.322 284 N HA -0.025 4.716 4.740 0.003 0.000 0.181 284 N C 2.327 177.910 175.510 0.122 0.000 1.088 284 N CA 0.948 54.127 53.050 0.215 0.000 0.885 284 N CB 0.334 38.977 38.487 0.260 0.000 1.013 284 N HN 0.417 nan 8.380 nan 0.000 0.472 285 S N 0.152 115.906 115.700 0.089 0.000 2.528 285 S HA 0.043 4.515 4.470 0.003 0.000 0.219 285 S C 0.606 175.233 174.600 0.045 0.000 0.985 285 S CA -0.146 58.077 58.200 0.039 0.000 0.914 285 S CB -0.022 63.217 63.200 0.065 0.000 0.776 285 S HN 0.095 nan 8.310 nan 0.000 0.526 286 N N 2.264 121.006 118.700 0.070 0.000 2.714 286 N HA -0.175 4.567 4.740 0.003 0.000 0.253 286 N C 0.212 175.746 175.510 0.040 0.000 1.024 286 N CA 1.137 54.222 53.050 0.058 0.000 0.726 286 N CB -1.241 37.282 38.487 0.059 0.000 0.908 286 N HN 0.821 nan 8.380 nan 0.000 0.542 287 K N -1.254 119.169 120.400 0.039 0.000 3.529 287 K HA -0.273 4.049 4.320 0.003 0.000 0.313 287 K C -0.903 175.732 176.600 0.059 0.000 1.316 287 K CA 1.849 58.158 56.287 0.037 0.000 0.988 287 K CB -0.605 31.913 32.500 0.029 0.000 1.252 287 K HN 0.541 nan 8.250 nan 0.000 0.438 288 D N -0.289 120.142 120.400 0.052 0.000 2.473 288 D HA 0.211 4.853 4.640 0.003 0.000 0.253 288 D C 0.896 177.205 176.300 0.016 0.000 1.233 288 D CA -0.665 53.356 54.000 0.036 0.000 0.908 288 D CB 0.550 41.319 40.800 -0.051 0.000 1.170 288 D HN 0.082 nan 8.370 nan 0.000 0.558 289 F N 2.826 122.767 119.950 -0.015 0.000 2.373 289 F HA 0.012 4.539 4.527 0.000 0.000 0.300 289 F C 1.411 177.206 175.800 -0.008 0.000 1.080 289 F CA 0.625 58.619 58.000 -0.009 0.000 1.417 289 F CB -0.483 38.512 39.000 -0.008 0.000 1.070 289 F HN 0.231 nan 8.300 nan 0.000 0.546 290 R N 0.728 120.778 120.500 -0.750 0.000 2.316 290 R HA 0.002 4.344 4.340 0.003 0.000 0.202 290 R C 1.026 177.174 176.300 -0.254 0.000 1.029 290 R CA 0.989 56.753 56.100 -0.561 0.000 1.018 290 R CB -0.787 29.154 30.300 -0.598 0.000 0.888 290 R HN 0.533 nan 8.270 nan 0.000 0.471 291 N N 0.411 119.003 118.700 -0.179 0.000 2.398 291 N HA -0.037 4.705 4.740 0.003 0.000 0.188 291 N C 1.205 176.623 175.510 -0.153 0.000 1.122 291 N CA -0.037 52.931 53.050 -0.137 0.000 0.866 291 N CB 0.297 38.728 38.487 -0.093 0.000 0.970 291 N HN 0.283 nan 8.380 nan 0.000 0.462 292 Q N 0.641 120.387 119.800 -0.090 0.000 2.079 292 Q HA -0.057 4.284 4.340 0.003 0.000 0.200 292 Q C -0.801 175.115 176.000 -0.140 0.000 0.974 292 Q CA 1.126 56.896 55.803 -0.055 0.000 0.840 292 Q CB -0.696 28.111 28.738 0.114 0.000 0.898 292 Q HN 0.314 nan 8.270 nan 0.000 0.430 293 P HA -0.158 nan 4.420 nan 0.000 0.219 293 P C 0.625 177.815 177.300 -0.183 0.000 1.146 293 P CA 1.290 64.325 63.100 -0.108 0.000 0.808 293 P CB 0.141 31.792 31.700 -0.082 0.000 0.779 294 K N -0.715 119.560 120.400 -0.209 0.000 2.007 294 K HA -0.040 4.282 4.320 0.003 0.000 0.206 294 K C 1.981 178.369 176.600 -0.352 0.000 1.047 294 K CA 0.954 57.112 56.287 -0.215 0.000 0.937 294 K CB -1.541 30.862 32.500 -0.163 0.000 0.718 294 K HN -0.071 nan 8.250 nan 0.000 0.438 295 V N 2.300 121.857 119.914 -0.596 0.000 2.380 295 V HA -0.331 3.791 4.120 0.003 0.000 0.251 295 V C 2.167 177.745 176.094 -0.860 0.000 1.063 295 V CA 1.981 63.677 62.300 -1.007 0.000 1.055 295 V CB -0.679 30.406 31.823 -1.230 0.000 0.657 295 V HN 0.473 nan 8.190 nan 0.000 0.455 296 N N 0.238 118.389 118.700 -0.916 0.000 2.007 296 N HA -0.264 4.478 4.740 0.003 0.000 0.197 296 N C 1.590 176.939 175.510 -0.268 0.000 1.050 296 N CA 2.117 54.786 53.050 -0.634 0.000 0.856 296 N CB -0.156 38.185 38.487 -0.243 0.000 1.050 296 N HN 0.459 nan 8.380 nan 0.000 0.423 297 D N 0.415 120.699 120.400 -0.192 0.000 2.126 297 D HA -0.150 4.491 4.640 0.003 0.000 0.190 297 D C 2.081 178.343 176.300 -0.063 0.000 1.001 297 D CA 0.928 54.869 54.000 -0.098 0.000 0.841 297 D CB -0.626 40.124 40.800 -0.083 0.000 0.949 297 D HN 0.159 nan 8.370 nan 0.000 0.446 298 V N 0.381 120.259 119.914 -0.061 0.000 2.407 298 V HA -0.178 3.944 4.120 0.003 0.000 0.248 298 V C 2.521 178.643 176.094 0.047 0.000 1.055 298 V CA 1.008 63.330 62.300 0.037 0.000 1.049 298 V CB -0.257 31.683 31.823 0.195 0.000 0.662 298 V HN 0.077 nan 8.190 nan 0.000 0.455 299 V N -1.835 118.077 119.914 -0.004 0.000 2.649 299 V HA -0.179 3.942 4.120 0.003 0.000 0.248 299 V C 2.373 178.489 176.094 0.036 0.000 1.054 299 V CA 1.643 63.968 62.300 0.041 0.000 1.073 299 V CB -0.262 31.588 31.823 0.046 0.000 0.699 299 V HN 0.623 nan 8.190 nan 0.000 0.463 300 C N -0.144 119.160 119.300 0.006 0.000 2.432 300 C HA -0.105 4.356 4.460 0.003 0.000 0.282 300 C C 2.685 177.681 174.990 0.011 0.000 1.388 300 C CA 1.071 60.098 59.018 0.015 0.000 1.777 300 C CB -0.796 26.944 27.740 -0.001 0.000 1.882 300 C HN 0.605 nan 8.230 nan 0.000 0.520 301 E N 0.297 120.503 120.200 0.009 0.000 2.112 301 E HA -0.146 4.206 4.350 0.003 0.000 0.190 301 E C 2.068 178.677 176.600 0.014 0.000 0.979 301 E CA 0.964 57.369 56.400 0.009 0.000 0.814 301 E CB -0.125 29.580 29.700 0.007 0.000 0.762 301 E HN 0.690 nan 8.360 nan 0.000 0.460 302 Q N 0.167 119.981 119.800 0.024 0.000 2.119 302 Q HA -0.095 4.247 4.340 0.003 0.000 0.201 302 Q C 2.344 178.357 176.000 0.021 0.000 0.972 302 Q CA 1.242 57.060 55.803 0.025 0.000 0.847 302 Q CB 0.014 28.774 28.738 0.036 0.000 0.903 302 Q HN 0.356 nan 8.270 nan 0.000 0.433 303 I N 0.521 121.105 120.570 0.024 0.000 2.233 303 I HA -0.194 3.978 4.170 0.003 0.000 0.243 303 I C 2.275 178.398 176.117 0.010 0.000 1.093 303 I CA 0.855 62.165 61.300 0.018 0.000 1.380 303 I CB -0.389 37.624 38.000 0.022 0.000 1.067 303 I HN 0.109 nan 8.210 nan 0.000 0.413 304 A N 0.654 123.479 122.820 0.008 0.000 2.172 304 A HA -0.118 4.203 4.320 0.003 0.000 0.216 304 A C 1.631 179.217 177.584 0.003 0.000 1.154 304 A CA 1.360 53.400 52.037 0.004 0.000 0.701 304 A CB -0.502 18.499 19.000 0.002 0.000 0.789 304 A HN 0.434 nan 8.150 nan 0.000 0.465 305 N N -1.259 117.444 118.700 0.005 0.000 2.236 305 N HA 0.225 4.967 4.740 0.003 0.000 0.196 305 N C 0.935 176.448 175.510 0.004 0.000 1.114 305 N CA 0.966 54.018 53.050 0.004 0.000 0.859 305 N CB 0.897 39.387 38.487 0.005 0.000 0.982 305 N HN 0.564 nan 8.380 nan 0.000 0.493 306 G N 0.953 109.756 108.800 0.005 0.000 2.159 306 G HA2 -0.222 3.739 3.960 0.003 0.000 0.170 306 G HA3 -0.222 3.739 3.960 0.003 0.000 0.170 306 G C -0.244 174.659 174.900 0.006 0.000 1.007 306 G CA -0.368 44.734 45.100 0.004 0.000 0.672 306 G HN 0.271 nan 8.290 nan 0.000 0.507 307 E N 1.191 121.397 120.200 0.010 0.000 2.265 307 E HA 0.416 4.768 4.350 0.003 0.000 0.272 307 E C 1.095 177.701 176.600 0.010 0.000 1.067 307 E CA -0.179 56.228 56.400 0.013 0.000 0.900 307 E CB 0.138 29.850 29.700 0.020 0.000 1.017 307 E HN 0.249 nan 8.360 nan 0.000 0.431 308 N N 3.638 122.342 118.700 0.008 0.000 2.205 308 N HA 0.079 4.821 4.740 0.003 0.000 0.201 308 N C 0.522 176.033 175.510 0.002 0.000 1.128 308 N CA 0.591 53.642 53.050 0.001 0.000 0.867 308 N CB 0.842 39.328 38.487 -0.001 0.000 0.996 308 N HN 0.481 nan 8.380 nan 0.000 0.503 309 A N 0.703 123.530 122.820 0.012 0.000 2.067 309 A HA 0.143 4.464 4.320 0.003 0.000 0.217 309 A C 1.044 178.639 177.584 0.018 0.000 1.156 309 A CA 0.358 52.406 52.037 0.019 0.000 0.683 309 A CB -0.086 18.932 19.000 0.029 0.000 0.808 309 A HN 0.133 nan 8.150 nan 0.000 0.455 310 I N 1.402 121.983 120.570 0.017 0.000 2.291 310 I HA 0.114 4.285 4.170 0.003 0.000 0.290 310 I C 1.105 177.212 176.117 -0.016 0.000 1.050 310 I CA 0.028 61.339 61.300 0.018 0.000 1.245 310 I CB 1.473 39.499 38.000 0.043 0.000 1.405 310 I HN 0.288 nan 8.210 nan 0.000 0.478 311 T N 0.775 115.296 114.554 -0.055 0.000 2.985 311 T HA 0.327 4.679 4.350 0.003 0.000 0.254 311 T C 0.614 175.226 174.700 -0.147 0.000 1.021 311 T CA -0.256 61.781 62.100 -0.105 0.000 0.957 311 T CB 0.651 69.433 68.868 -0.144 0.000 1.047 311 T HN 0.602 nan 8.240 nan 0.000 0.511 312 G N 1.001 109.720 108.800 -0.136 0.000 2.690 312 G HA2 0.612 4.574 3.960 0.003 0.000 0.293 312 G HA3 0.612 4.574 3.960 0.003 0.000 0.293 312 G C -1.391 173.450 174.900 -0.098 0.000 1.399 312 G CA -0.466 44.537 45.100 -0.161 0.000 0.890 312 G HN 0.729 nan 8.290 nan 0.000 0.485 313 V N -1.476 118.347 119.914 -0.152 0.000 3.040 313 V HA 0.903 5.025 4.120 0.003 0.000 0.312 313 V C -0.437 175.483 176.094 -0.289 0.000 1.115 313 V CA -1.213 60.949 62.300 -0.230 0.000 0.998 313 V CB 2.017 33.616 31.823 -0.374 0.000 1.042 313 V HN 0.962 nan 8.190 nan 0.000 0.433 314 M N 3.745 123.142 119.600 -0.338 0.000 2.259 314 M HA 0.759 5.240 4.480 0.003 0.000 0.304 314 M C -2.020 174.101 176.300 -0.298 0.000 1.019 314 M CA -0.534 54.629 55.300 -0.228 0.000 0.922 314 M CB 1.686 34.238 32.600 -0.080 0.000 1.600 314 M HN 0.790 nan 8.290 nan 0.000 0.433 315 I N 3.564 124.013 120.570 -0.203 0.000 2.478 315 I HA 0.327 4.499 4.170 0.003 0.000 0.287 315 I C -0.666 175.440 176.117 -0.018 0.000 1.042 315 I CA -0.644 60.585 61.300 -0.118 0.000 1.067 315 I CB 2.160 40.081 38.000 -0.132 0.000 1.233 315 I HN 0.638 nan 8.210 nan 0.000 0.431 316 E N 4.460 124.678 120.200 0.029 0.000 2.070 316 E HA 0.300 4.652 4.350 0.003 0.000 0.282 316 E C -0.514 176.115 176.600 0.049 0.000 1.104 316 E CA -0.084 56.327 56.400 0.018 0.000 0.876 316 E CB 1.316 31.042 29.700 0.043 0.000 1.055 316 E HN 0.554 nan 8.360 nan 0.000 0.401 317 S N 3.533 119.263 115.700 0.050 0.000 2.715 317 S HA 0.605 5.077 4.470 0.003 0.000 0.307 317 S C -0.751 173.891 174.600 0.070 0.000 1.119 317 S CA -0.622 57.660 58.200 0.136 0.000 0.937 317 S CB 1.596 64.963 63.200 0.279 0.000 1.150 317 S HN 0.515 nan 8.310 nan 0.000 0.521 318 N N -0.166 118.669 118.700 0.225 0.000 3.339 318 N HA 0.350 5.091 4.740 0.003 0.000 0.275 318 N C 0.496 176.238 175.510 0.387 0.000 1.514 318 N CA -0.419 52.707 53.050 0.127 0.000 0.879 318 N CB 0.256 38.725 38.487 -0.029 0.000 1.557 318 N HN 0.564 nan 8.380 nan 0.000 0.524 319 I N 0.362 121.089 120.570 0.262 0.000 2.252 319 I HA -0.082 4.089 4.170 0.003 0.000 0.245 319 I C 0.030 176.262 176.117 0.192 0.000 1.102 319 I CA 0.981 62.425 61.300 0.240 0.000 1.385 319 I CB -0.092 37.948 38.000 0.066 0.000 1.064 319 I HN 0.258 nan 8.210 nan 0.000 0.414 320 N N 1.169 119.930 118.700 0.102 0.000 2.258 320 N HA 0.180 4.922 4.740 0.003 0.000 0.299 320 N C -0.767 174.764 175.510 0.035 0.000 1.047 320 N CA -0.451 52.650 53.050 0.084 0.000 0.814 320 N CB 1.570 40.091 38.487 0.057 0.000 1.413 320 N HN 0.206 nan 8.380 nan 0.000 0.478 321 E N 0.734 120.969 120.200 0.058 0.000 2.478 321 E HA 0.296 4.647 4.350 0.003 0.000 0.262 321 E C 0.832 177.294 176.600 -0.230 0.000 1.243 321 E CA -0.227 56.171 56.400 -0.004 0.000 1.039 321 E CB 0.220 30.055 29.700 0.225 0.000 0.983 321 E HN 0.645 nan 8.360 nan 0.000 0.479 322 G N 1.089 109.438 108.800 -0.752 0.000 2.641 322 G HA2 -0.268 3.693 3.960 0.003 0.000 0.254 322 G HA3 -0.268 3.693 3.960 0.003 0.000 0.254 322 G C -0.386 174.240 174.900 -0.456 0.000 1.315 322 G CA 0.216 44.803 45.100 -0.855 0.000 0.907 322 G HN 1.214 nan 8.290 nan 0.000 0.572 323 N N -1.017 117.495 118.700 -0.313 0.000 3.387 323 N HA 0.683 5.425 4.740 0.003 0.000 0.322 323 N C -0.232 175.187 175.510 -0.151 0.000 1.588 323 N CA 0.290 53.213 53.050 -0.212 0.000 0.778 323 N CB 0.985 39.352 38.487 -0.200 0.000 1.883 323 N HN 1.591 nan 8.380 nan 0.000 0.628 324 Q N -2.145 117.568 119.800 -0.146 0.000 2.819 324 Q HA 0.626 4.968 4.340 0.003 0.000 0.335 324 Q C -1.144 174.775 176.000 -0.135 0.000 0.779 324 Q CA -1.187 54.543 55.803 -0.121 0.000 0.848 324 Q CB 0.517 29.186 28.738 -0.115 0.000 1.332 324 Q HN 0.758 nan 8.270 nan 0.000 0.505 325 G N -0.048 108.680 108.800 -0.121 0.000 2.932 325 G HA2 0.687 4.649 3.960 0.003 0.000 0.283 325 G HA3 0.687 4.649 3.960 0.003 0.000 0.283 325 G C -1.110 173.698 174.900 -0.153 0.000 1.336 325 G CA -1.101 43.925 45.100 -0.124 0.000 1.056 325 G HN 0.470 nan 8.290 nan 0.000 0.522 326 I N 2.808 123.291 120.570 -0.146 0.000 2.347 326 I HA 0.236 4.408 4.170 0.003 0.000 0.283 326 I C -1.598 174.460 176.117 -0.099 0.000 1.058 326 I CA -1.437 59.769 61.300 -0.157 0.000 1.202 326 I CB 1.490 39.373 38.000 -0.195 0.000 1.386 326 I HN 0.285 nan 8.210 nan 0.000 0.475 327 P HA 0.052 nan 4.420 nan 0.000 0.269 327 P C 0.707 177.978 177.300 -0.048 0.000 1.217 327 P CA -0.241 62.826 63.100 -0.056 0.000 0.783 327 P CB 1.124 32.795 31.700 -0.048 0.000 0.898 328 A N 1.127 123.927 122.820 -0.034 0.000 2.024 328 A HA -0.109 4.213 4.320 0.003 0.000 0.220 328 A C 1.680 179.249 177.584 -0.026 0.000 1.164 328 A CA 1.902 53.923 52.037 -0.026 0.000 0.643 328 A CB -1.576 17.413 19.000 -0.018 0.000 0.806 328 A HN 0.753 nan 8.150 nan 0.000 0.451 329 E N 0.307 120.490 120.200 -0.028 0.000 2.860 329 E HA 0.376 4.727 4.350 0.003 0.000 0.318 329 E C 1.639 178.221 176.600 -0.030 0.000 1.481 329 E CA 0.960 57.345 56.400 -0.024 0.000 1.613 329 E CB -2.100 27.587 29.700 -0.022 0.000 1.279 329 E HN 1.570 nan 8.360 nan 0.000 0.489 330 G N 1.400 110.181 108.800 -0.031 0.000 3.089 330 G HA2 -0.508 3.453 3.960 0.003 0.000 0.369 330 G HA3 -0.508 3.453 3.960 0.003 0.000 0.369 330 G C 1.373 176.240 174.900 -0.055 0.000 1.391 330 G CA 2.099 47.177 45.100 -0.037 0.000 1.324 330 G HN 1.197 nan 8.290 nan 0.000 0.748 331 K N -1.214 119.160 120.400 -0.044 0.000 2.648 331 K HA 0.579 4.901 4.320 0.003 0.000 0.194 331 K C 2.036 178.623 176.600 -0.022 0.000 1.721 331 K CA 1.073 57.329 56.287 -0.052 0.000 1.183 331 K CB -0.337 32.136 32.500 -0.046 0.000 1.618 331 K HN 0.896 nan 8.250 nan 0.000 0.595 332 A N 1.076 123.890 122.820 -0.010 0.000 2.258 332 A HA 0.203 4.524 4.320 0.003 0.000 0.206 332 A C 1.194 178.777 177.584 -0.001 0.000 1.222 332 A CA 0.843 52.881 52.037 0.002 0.000 0.822 332 A CB -0.476 18.524 19.000 -0.000 0.000 0.804 332 A HN 0.391 nan 8.150 nan 0.000 0.483 333 G N -0.479 108.314 108.800 -0.012 0.000 4.044 333 G HA2 0.485 4.447 3.960 0.003 0.000 0.297 333 G HA3 0.485 4.447 3.960 0.003 0.000 0.297 333 G C -0.188 174.700 174.900 -0.019 0.000 1.101 333 G CA -0.238 44.854 45.100 -0.014 0.000 0.884 333 G HN 0.296 nan 8.290 nan 0.000 0.538 334 L N 0.457 121.675 121.223 -0.008 0.000 2.329 334 L HA 0.433 4.774 4.340 0.003 0.000 0.279 334 L C -0.040 176.849 176.870 0.031 0.000 1.014 334 L CA -1.060 53.771 54.840 -0.015 0.000 0.814 334 L CB 2.139 44.178 42.059 -0.034 0.000 1.257 334 L HN -0.037 nan 8.230 nan 0.000 0.424 335 K N 2.381 122.790 120.400 0.015 0.000 2.472 335 K HA -0.034 4.288 4.320 0.003 0.000 0.280 335 K C -0.563 176.096 176.600 0.099 0.000 1.028 335 K CA 0.252 56.569 56.287 0.050 0.000 1.045 335 K CB 0.101 32.610 32.500 0.015 0.000 0.902 335 K HN 0.243 nan 8.250 nan 0.000 0.478 336 Y N 1.689 121.993 120.300 0.007 0.000 2.480 336 Y HA 0.143 4.694 4.550 0.002 0.000 0.338 336 Y C 1.472 177.385 175.900 0.021 0.000 1.220 336 Y CA 1.322 59.430 58.100 0.013 0.000 1.430 336 Y CB 0.662 39.122 38.460 0.000 0.000 1.311 336 Y HN 0.872 nan 8.280 nan 0.000 0.575 337 G N 3.053 111.431 108.800 -0.703 0.000 2.187 337 G HA2 -0.243 3.719 3.960 0.003 0.000 0.261 337 G HA3 -0.243 3.719 3.960 0.003 0.000 0.261 337 G C -0.652 174.150 174.900 -0.163 0.000 1.000 337 G CA 0.441 45.251 45.100 -0.484 0.000 0.718 337 G HN 0.703 nan 8.290 nan 0.000 0.519 338 V N 0.527 120.387 119.914 -0.091 0.000 2.459 338 V HA 0.673 4.795 4.120 0.003 0.000 0.295 338 V C 0.962 177.013 176.094 -0.071 0.000 1.029 338 V CA -0.117 62.139 62.300 -0.073 0.000 0.874 338 V CB 1.718 33.500 31.823 -0.069 0.000 0.985 338 V HN 0.616 nan 8.190 nan 0.000 0.438 339 S N 4.490 120.125 115.700 -0.108 0.000 2.568 339 S HA 0.197 4.669 4.470 0.003 0.000 0.282 339 S C 0.700 175.158 174.600 -0.236 0.000 1.338 339 S CA -0.164 57.959 58.200 -0.128 0.000 1.045 339 S CB 0.195 63.321 63.200 -0.123 0.000 0.873 339 S HN 0.726 nan 8.310 nan 0.000 0.516 340 I N 1.646 122.004 120.570 -0.353 0.000 3.877 340 I HA 0.311 4.482 4.170 0.003 0.000 0.332 340 I C 0.475 176.462 176.117 -0.217 0.000 1.525 340 I CA -0.406 60.641 61.300 -0.421 0.000 1.146 340 I CB -0.526 36.986 38.000 -0.814 0.000 1.137 340 I HN 0.692 nan 8.210 nan 0.000 0.424 341 T N -3.183 111.308 114.554 -0.105 0.000 2.042 341 T HA 0.288 4.640 4.350 0.003 0.000 0.161 341 T C -0.061 174.605 174.700 -0.056 0.000 0.728 341 T CA -0.314 61.780 62.100 -0.011 0.000 0.909 341 T CB 0.023 68.957 68.868 0.109 0.000 2.974 341 T HN 0.009 nan 8.240 nan 0.000 0.385 342 D N 2.010 122.376 120.400 -0.056 0.000 2.362 342 D HA 0.569 5.211 4.640 0.003 0.000 0.242 342 D C 0.120 176.336 176.300 -0.139 0.000 1.132 342 D CA 0.047 53.984 54.000 -0.105 0.000 0.907 342 D CB 1.009 41.722 40.800 -0.145 0.000 1.195 342 D HN 0.799 nan 8.370 nan 0.000 0.429 343 A N 1.187 123.906 122.820 -0.168 0.000 2.425 343 A HA 0.415 4.736 4.320 0.003 0.000 0.249 343 A C -0.104 177.307 177.584 -0.289 0.000 1.084 343 A CA -0.293 51.542 52.037 -0.338 0.000 0.781 343 A CB 0.198 18.952 19.000 -0.410 0.000 1.019 343 A HN 0.636 nan 8.150 nan 0.000 0.490 344 C N 1.263 120.329 119.300 -0.389 0.000 2.913 344 C HA 0.702 5.164 4.460 0.003 0.000 0.322 344 C C 0.411 175.363 174.990 -0.063 0.000 1.292 344 C CA -0.675 58.262 59.018 -0.136 0.000 1.649 344 C CB 1.014 28.708 27.740 -0.077 0.000 2.139 344 C HN 0.873 nan 8.230 nan 0.000 0.475 345 I N 0.789 121.463 120.570 0.174 0.000 2.834 345 I HA 0.720 4.892 4.170 0.003 0.000 0.305 345 I C 0.590 176.815 176.117 0.180 0.000 1.008 345 I CA 0.013 61.477 61.300 0.274 0.000 1.273 345 I CB 0.269 38.406 38.000 0.228 0.000 1.432 345 I HN 0.714 nan 8.210 nan 0.000 0.557 346 G N 1.334 110.245 108.800 0.184 0.000 2.580 346 G HA2 0.061 4.023 3.960 0.003 0.000 0.278 346 G HA3 0.061 4.023 3.960 0.003 0.000 0.278 346 G C 0.171 175.201 174.900 0.216 0.000 1.212 346 G CA -0.664 44.551 45.100 0.192 0.000 0.939 346 G HN 1.053 nan 8.290 nan 0.000 0.513 347 W N 0.370 121.725 121.300 0.091 0.000 2.333 347 W HA -0.164 4.497 4.660 0.001 0.000 0.316 347 W C 2.038 178.571 176.519 0.025 0.000 1.215 347 W CA 1.788 59.160 57.345 0.044 0.000 1.278 347 W CB 0.146 29.605 29.460 -0.002 0.000 1.154 347 W HN 0.700 nan 8.180 nan 0.000 0.486 348 E N -0.133 120.051 120.200 -0.028 0.000 2.045 348 E HA -0.348 4.004 4.350 0.003 0.000 0.212 348 E C 1.936 178.426 176.600 -0.184 0.000 1.039 348 E CA 2.451 58.778 56.400 -0.121 0.000 0.860 348 E CB -1.728 27.985 29.700 0.023 0.000 0.776 348 E HN 0.288 nan 8.360 nan 0.000 0.467 349 T N -0.013 114.496 114.554 -0.076 0.000 2.897 349 T HA -0.129 4.223 4.350 0.003 0.000 0.271 349 T C 1.833 176.469 174.700 -0.107 0.000 1.084 349 T CA 2.020 64.083 62.100 -0.062 0.000 1.123 349 T CB -0.315 68.560 68.868 0.012 0.000 0.865 349 T HN 0.149 nan 8.240 nan 0.000 0.496 350 T N 0.986 115.430 114.554 -0.183 0.000 2.851 350 T HA 0.062 4.413 4.350 0.003 0.000 0.262 350 T C 1.707 176.193 174.700 -0.356 0.000 1.043 350 T CA 1.091 63.060 62.100 -0.218 0.000 1.140 350 T CB -0.316 68.428 68.868 -0.205 0.000 0.872 350 T HN 0.540 nan 8.240 nan 0.000 0.446 351 E N 0.671 120.504 120.200 -0.611 0.000 2.396 351 E HA -0.187 4.165 4.350 0.003 0.000 0.200 351 E C 1.193 177.630 176.600 -0.272 0.000 1.023 351 E CA 0.818 56.889 56.400 -0.548 0.000 0.857 351 E CB 0.077 29.394 29.700 -0.638 0.000 0.775 351 E HN 0.468 nan 8.360 nan 0.000 0.525 352 D N -0.553 119.726 120.400 -0.202 0.000 2.232 352 D HA -0.099 4.543 4.640 0.003 0.000 0.220 352 D C 2.100 178.349 176.300 -0.085 0.000 0.982 352 D CA 0.862 54.791 54.000 -0.118 0.000 0.892 352 D CB -0.332 40.414 40.800 -0.091 0.000 1.040 352 D HN 0.050 nan 8.370 nan 0.000 0.463 353 V N 2.235 122.109 119.914 -0.067 0.000 2.252 353 V HA -0.295 3.827 4.120 0.003 0.000 0.255 353 V C 2.725 178.813 176.094 -0.011 0.000 1.071 353 V CA 1.601 63.896 62.300 -0.009 0.000 1.050 353 V CB -0.761 31.085 31.823 0.039 0.000 0.654 353 V HN 0.217 nan 8.190 nan 0.000 0.448 354 L N -1.065 120.122 121.223 -0.060 0.000 2.141 354 L HA -0.148 4.194 4.340 0.003 0.000 0.209 354 L C 2.747 179.586 176.870 -0.052 0.000 1.094 354 L CA 1.536 56.339 54.840 -0.061 0.000 0.763 354 L CB -0.542 41.456 42.059 -0.102 0.000 0.908 354 L HN 0.266 nan 8.230 nan 0.000 0.437 355 R N -0.020 120.441 120.500 -0.065 0.000 2.119 355 R HA -0.087 4.255 4.340 0.003 0.000 0.222 355 R C 2.255 178.536 176.300 -0.032 0.000 1.088 355 R CA 0.867 56.937 56.100 -0.050 0.000 0.984 355 R CB -0.008 30.257 30.300 -0.059 0.000 0.884 355 R HN 0.320 nan 8.270 nan 0.000 0.447 356 K N 0.347 120.730 120.400 -0.028 0.000 2.062 356 K HA -0.084 4.238 4.320 0.003 0.000 0.205 356 K C 1.965 178.562 176.600 -0.005 0.000 1.051 356 K CA 0.733 57.009 56.287 -0.018 0.000 0.941 356 K CB -0.128 32.361 32.500 -0.019 0.000 0.719 356 K HN -0.010 nan 8.250 nan 0.000 0.440 357 L N 1.382 122.609 121.223 0.006 0.000 2.017 357 L HA -0.155 4.186 4.340 0.003 0.000 0.208 357 L C 2.216 179.087 176.870 0.001 0.000 1.073 357 L CA 1.818 56.670 54.840 0.020 0.000 0.745 357 L CB -0.695 41.385 42.059 0.036 0.000 0.894 357 L HN 0.147 nan 8.230 nan 0.000 0.432 358 A N -0.375 122.438 122.820 -0.011 0.000 1.884 358 A HA -0.257 4.065 4.320 0.003 0.000 0.219 358 A C 2.459 180.036 177.584 -0.012 0.000 1.197 358 A CA 2.483 54.511 52.037 -0.015 0.000 0.637 358 A CB -1.370 17.618 19.000 -0.020 0.000 0.827 358 A HN 0.607 nan 8.150 nan 0.000 0.450 359 A N -0.453 122.360 122.820 -0.011 0.000 1.898 359 A HA 0.190 4.512 4.320 0.003 0.000 0.216 359 A C 2.529 180.110 177.584 -0.006 0.000 1.181 359 A CA 2.111 54.142 52.037 -0.010 0.000 0.620 359 A CB -1.116 17.877 19.000 -0.011 0.000 0.819 359 A HN 1.229 nan 8.150 nan 0.000 0.442 360 A N -0.476 122.342 122.820 -0.003 0.000 1.986 360 A HA -0.060 4.262 4.320 0.003 0.000 0.220 360 A C 2.227 179.811 177.584 0.000 0.000 1.171 360 A CA 2.020 54.058 52.037 0.001 0.000 0.640 360 A CB -0.888 18.117 19.000 0.009 0.000 0.811 360 A HN 0.392 nan 8.150 nan 0.000 0.451 361 V N -0.630 119.282 119.914 -0.003 0.000 2.255 361 V HA -0.221 3.901 4.120 0.003 0.000 0.243 361 V C 2.504 178.593 176.094 -0.008 0.000 1.038 361 V CA 2.177 64.473 62.300 -0.007 0.000 1.008 361 V CB -0.809 31.007 31.823 -0.012 0.000 0.645 361 V HN 0.581 nan 8.190 nan 0.000 0.449 362 R N -0.402 120.093 120.500 -0.008 0.000 2.174 362 R HA -0.238 4.103 4.340 0.003 0.000 0.253 362 R C 2.445 178.741 176.300 -0.006 0.000 1.165 362 R CA 1.738 57.833 56.100 -0.008 0.000 0.984 362 R CB -0.284 30.011 30.300 -0.008 0.000 0.873 362 R HN 0.462 nan 8.270 nan 0.000 0.456 363 Q N 0.019 119.816 119.800 -0.005 0.000 1.994 363 Q HA -0.131 4.211 4.340 0.003 0.000 0.198 363 Q C 1.989 177.987 176.000 -0.003 0.000 0.976 363 Q CA 1.575 57.375 55.803 -0.004 0.000 0.828 363 Q CB -0.319 28.417 28.738 -0.003 0.000 0.894 363 Q HN 0.284 nan 8.270 nan 0.000 0.432 364 R N 0.674 121.172 120.500 -0.003 0.000 2.159 364 R HA -0.235 4.107 4.340 0.003 0.000 0.252 364 R C 2.296 178.593 176.300 -0.004 0.000 1.144 364 R CA 2.506 58.605 56.100 -0.002 0.000 0.961 364 R CB -0.284 30.015 30.300 -0.003 0.000 0.877 364 R HN 0.295 nan 8.270 nan 0.000 0.444 365 R N -0.291 120.205 120.500 -0.005 0.000 2.200 365 R HA -0.123 4.219 4.340 0.003 0.000 0.234 365 R C 1.538 177.835 176.300 -0.004 0.000 1.127 365 R CA 1.442 57.538 56.100 -0.006 0.000 0.989 365 R CB -0.315 29.980 30.300 -0.007 0.000 0.869 365 R HN 0.299 nan 8.270 nan 0.000 0.459 366 E N 1.240 121.438 120.200 -0.004 0.000 2.021 366 E HA -0.055 4.297 4.350 0.003 0.000 0.189 366 E C 2.310 178.909 176.600 -0.002 0.000 0.980 366 E CA 1.141 57.539 56.400 -0.003 0.000 0.803 366 E CB -0.333 29.365 29.700 -0.003 0.000 0.766 366 E HN 0.174 nan 8.360 nan 0.000 0.449 367 V N 2.944 122.857 119.914 -0.002 0.000 2.546 367 V HA -0.239 3.883 4.120 0.003 0.000 0.254 367 V C 1.672 177.766 176.094 -0.001 0.000 1.076 367 V CA 1.611 63.911 62.300 -0.001 0.000 1.087 367 V CB -0.512 31.311 31.823 -0.000 0.000 0.674 367 V HN 0.228 nan 8.190 nan 0.000 0.470 368 N N -0.572 118.127 118.700 -0.001 0.000 2.373 368 N HA -0.015 4.727 4.740 0.003 0.000 0.181 368 N C 1.759 177.268 175.510 -0.001 0.000 1.082 368 N CA 0.337 53.386 53.050 -0.001 0.000 0.885 368 N CB 0.198 38.683 38.487 -0.002 0.000 0.977 368 N HN 0.530 nan 8.380 nan 0.000 0.462 369 K N 1.200 121.599 120.400 -0.002 0.000 2.001 369 K HA -0.077 4.245 4.320 0.003 0.000 0.208 369 K C 0.750 177.349 176.600 -0.001 0.000 1.048 369 K CA 1.501 57.787 56.287 -0.002 0.000 0.932 369 K CB 0.207 32.706 32.500 -0.002 0.000 0.715 369 K HN 0.121 nan 8.250 nan 0.000 0.437 370 K N 0.000 120.400 120.400 -0.001 0.000 2.780 370 K HA 0.000 4.322 4.320 0.003 0.000 0.191 370 K CA 0.000 nan 56.287 nan 0.000 0.838 370 K CB 0.000 nan 32.500 nan 0.000 1.064 370 K HN 0.000 nan 8.250 nan 0.000 0.543