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_E DATA FIRST_RESID 18 DATA SEQUENCE GAEEDVRILG YDPLASPALL QVQIPATPTS LETAKRGRRE AIDIITGKDD DATA SEQUENCE RVLVIVGPCS IHDLEAAQEY ALRLKKLSDE LKGDLSIIMR AYLXXXXXXX DATA SEQUENCE XXXGLINDPD 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 XXXXXXXKYG 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 3.960 3.960 -0.000 0.000 0.244 18 G C 0.000 174.904 174.900 0.006 0.000 0.946 18 G CA 0.000 45.103 45.100 0.005 0.000 0.502 19 A N -0.545 122.279 122.820 0.008 0.000 2.330 19 A HA 0.866 5.186 4.320 -0.000 0.000 0.329 19 A C -0.392 177.199 177.584 0.012 0.000 1.135 19 A CA -0.139 51.904 52.037 0.009 0.000 0.817 19 A CB 1.234 20.239 19.000 0.009 0.000 1.269 19 A HN 1.113 nan 8.150 nan 0.000 0.469 20 E N 1.356 121.564 120.200 0.013 0.000 2.255 20 E HA 0.614 4.964 4.350 -0.000 0.000 0.256 20 E C -0.998 175.614 176.600 0.019 0.000 0.887 20 E CA -0.555 55.855 56.400 0.015 0.000 0.782 20 E CB 1.517 31.225 29.700 0.012 0.000 1.214 20 E HN 0.611 nan 8.360 nan 0.000 0.417 21 E N 1.628 121.843 120.200 0.026 0.000 2.428 21 E HA 0.175 4.525 4.350 -0.000 0.000 0.259 21 E C -0.673 175.951 176.600 0.040 0.000 0.930 21 E CA -1.113 55.306 56.400 0.033 0.000 0.823 21 E CB 0.847 30.572 29.700 0.041 0.000 1.403 21 E HN 0.468 nan 8.360 nan 0.000 0.415 22 D N 0.121 120.551 120.400 0.050 0.000 2.903 22 D HA -0.198 4.442 4.640 -0.000 0.000 0.228 22 D C 1.298 177.611 176.300 0.021 0.000 1.178 22 D CA 1.114 55.142 54.000 0.048 0.000 0.740 22 D CB -1.442 39.420 40.800 0.103 0.000 1.077 22 D HN 0.324 nan 8.370 nan 0.000 0.419 23 V N -2.411 117.513 119.914 0.016 0.000 2.688 23 V HA -0.207 3.913 4.120 -0.000 0.000 0.256 23 V C 1.718 177.810 176.094 -0.003 0.000 1.084 23 V CA 1.654 63.959 62.300 0.008 0.000 1.103 23 V CB -0.232 31.595 31.823 0.007 0.000 0.688 23 V HN 0.267 nan 8.190 nan 0.000 0.480 24 R N -0.103 120.392 120.500 -0.009 0.000 2.468 24 R HA 0.426 4.766 4.340 -0.000 0.000 0.280 24 R C -0.305 175.968 176.300 -0.045 0.000 0.963 24 R CA -0.288 55.798 56.100 -0.022 0.000 1.083 24 R CB 0.578 30.867 30.300 -0.018 0.000 1.200 24 R HN 0.381 nan 8.270 nan 0.000 0.541 25 I N 2.215 122.752 120.570 -0.053 0.000 2.306 25 I HA 0.086 4.256 4.170 -0.000 0.000 0.288 25 I C 1.367 177.421 176.117 -0.105 0.000 1.036 25 I CA -0.224 61.004 61.300 -0.120 0.000 1.221 25 I CB 1.276 39.185 38.000 -0.153 0.000 1.385 25 I HN 0.082 nan 8.210 nan 0.000 0.472 26 L N 5.297 126.456 121.223 -0.108 0.000 2.362 26 L HA 0.096 4.436 4.340 -0.000 0.000 0.219 26 L C 1.038 177.866 176.870 -0.069 0.000 1.134 26 L CA 0.426 55.224 54.840 -0.071 0.000 0.807 26 L CB -0.329 41.694 42.059 -0.060 0.000 0.927 26 L HN 0.829 nan 8.230 nan 0.000 0.447 27 G N -2.059 106.654 108.800 -0.146 0.000 2.352 27 G HA2 0.181 4.141 3.960 -0.000 0.000 0.305 27 G HA3 0.181 4.141 3.960 -0.000 0.000 0.305 27 G C -1.755 173.033 174.900 -0.188 0.000 1.537 27 G CA -0.921 44.130 45.100 -0.082 0.000 0.959 27 G HN -0.183 nan 8.290 nan 0.000 0.668 28 Y N 0.213 120.514 120.300 0.001 0.000 2.496 28 Y HA 0.706 5.256 4.550 -0.000 0.000 0.331 28 Y C 0.259 176.159 175.900 0.000 0.000 1.140 28 Y CA -0.611 57.490 58.100 0.001 0.000 1.166 28 Y CB 1.911 40.373 38.460 0.004 0.000 1.249 28 Y HN 0.389 nan 8.280 nan 0.000 0.479 29 D N 1.595 122.089 120.400 0.158 0.000 2.738 29 D HA 0.284 4.924 4.640 -0.000 0.000 0.237 29 D C -2.551 173.796 176.300 0.079 0.000 1.123 29 D CA -1.310 52.741 54.000 0.086 0.000 0.856 29 D CB 1.812 42.636 40.800 0.040 0.000 1.552 29 D HN 0.328 nan 8.370 nan 0.000 0.480 30 P HA 0.158 nan 4.420 nan 0.000 0.265 30 P C -0.855 176.470 177.300 0.041 0.000 1.193 30 P CA -0.423 62.704 63.100 0.045 0.000 0.765 30 P CB 0.874 32.594 31.700 0.033 0.000 0.823 31 L N 2.796 124.050 121.223 0.051 0.000 2.376 31 L HA 0.610 4.950 4.340 -0.000 0.000 0.275 31 L C -0.236 176.682 176.870 0.081 0.000 0.987 31 L CA -0.864 54.008 54.840 0.054 0.000 0.828 31 L CB 1.553 43.652 42.059 0.067 0.000 1.249 31 L HN 0.583 nan 8.230 nan 0.000 0.409 32 A N 3.383 126.249 122.820 0.076 0.000 2.540 32 A HA 0.447 4.767 4.320 -0.000 0.000 0.239 32 A C 0.587 178.291 177.584 0.199 0.000 1.061 32 A CA 0.529 52.630 52.037 0.106 0.000 0.758 32 A CB -0.281 18.770 19.000 0.086 0.000 0.991 32 A HN 0.991 nan 8.150 nan 0.000 0.502 33 S N 2.650 118.434 115.700 0.140 0.000 2.614 33 S HA 0.362 4.832 4.470 -0.000 0.000 0.265 33 S C -1.882 172.722 174.600 0.007 0.000 1.303 33 S CA -0.683 57.571 58.200 0.090 0.000 1.000 33 S CB 0.537 63.756 63.200 0.033 0.000 0.935 33 S HN 0.440 nan 8.310 nan 0.000 0.551 34 P HA -0.055 nan 4.420 nan 0.000 0.214 34 P C 1.732 178.881 177.300 -0.250 0.000 1.163 34 P CA 2.071 64.797 63.100 -0.623 0.000 0.883 34 P CB -0.326 30.886 31.700 -0.814 0.000 0.788 35 A N -0.686 121.973 122.820 -0.267 0.000 1.917 35 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 35 A C 2.182 179.702 177.584 -0.106 0.000 1.182 35 A CA 1.853 53.749 52.037 -0.235 0.000 0.633 35 A CB -1.763 16.962 19.000 -0.459 0.000 0.819 35 A HN 0.168 nan 8.150 nan 0.000 0.448 36 L N -0.862 120.331 121.223 -0.051 0.000 2.017 36 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 36 L C 2.201 179.085 176.870 0.024 0.000 1.073 36 L CA 1.583 56.429 54.840 0.010 0.000 0.745 36 L CB -0.479 41.605 42.059 0.043 0.000 0.894 36 L HN 0.327 nan 8.230 nan 0.000 0.432 37 L N -0.378 120.877 121.223 0.054 0.000 2.083 37 L HA -0.232 4.108 4.340 -0.000 0.000 0.209 37 L C 2.480 179.375 176.870 0.042 0.000 1.083 37 L CA 1.789 56.677 54.840 0.079 0.000 0.752 37 L CB -0.998 41.180 42.059 0.199 0.000 0.899 37 L HN 0.535 nan 8.230 nan 0.000 0.433 38 Q N -1.572 118.235 119.800 0.012 0.000 2.364 38 Q HA -0.128 4.212 4.340 -0.000 0.000 0.207 38 Q C 2.060 178.060 176.000 0.001 0.000 0.970 38 Q CA 0.872 56.675 55.803 0.000 0.000 0.888 38 Q CB 0.225 28.944 28.738 -0.032 0.000 0.951 38 Q HN 0.387 nan 8.270 nan 0.000 0.469 39 V N 0.006 119.920 119.914 0.001 0.000 2.575 39 V HA -0.164 3.956 4.120 -0.000 0.000 0.242 39 V C 1.951 178.052 176.094 0.012 0.000 1.045 39 V CA 1.135 63.438 62.300 0.005 0.000 1.065 39 V CB -0.235 31.591 31.823 0.005 0.000 0.717 39 V HN 0.294 nan 8.190 nan 0.000 0.467 40 Q N 0.071 119.880 119.800 0.015 0.000 2.030 40 Q HA -0.056 4.284 4.340 -0.000 0.000 0.204 40 Q C 0.641 176.650 176.000 0.014 0.000 0.986 40 Q CA 1.387 57.200 55.803 0.016 0.000 0.843 40 Q CB 0.014 28.763 28.738 0.018 0.000 0.904 40 Q HN 0.501 nan 8.270 nan 0.000 0.420 41 I N 2.376 122.956 120.570 0.017 0.000 2.557 41 I HA 0.244 4.414 4.170 -0.000 0.000 0.277 41 I C -2.263 173.867 176.117 0.022 0.000 1.106 41 I CA -2.102 59.208 61.300 0.017 0.000 1.180 41 I CB 0.932 38.940 38.000 0.014 0.000 1.392 41 I HN -0.037 nan 8.210 nan 0.000 0.506 42 P HA 0.157 nan 4.420 nan 0.000 0.272 42 P C -0.459 176.858 177.300 0.028 0.000 1.223 42 P CA -0.248 62.864 63.100 0.021 0.000 0.784 42 P CB 1.430 33.140 31.700 0.016 0.000 0.923 43 A N 2.195 125.034 122.820 0.031 0.000 2.289 43 A HA 0.491 4.811 4.320 -0.000 0.000 0.298 43 A C 0.854 178.456 177.584 0.031 0.000 1.208 43 A CA -0.326 51.734 52.037 0.039 0.000 0.845 43 A CB -0.388 18.640 19.000 0.047 0.000 1.125 43 A HN 0.638 nan 8.150 nan 0.000 0.517 44 T N 1.051 115.623 114.554 0.030 0.000 2.856 44 T HA 0.283 4.633 4.350 -0.000 0.000 0.306 44 T C -1.730 172.984 174.700 0.024 0.000 1.062 44 T CA -0.913 61.201 62.100 0.024 0.000 1.083 44 T CB 0.420 69.301 68.868 0.022 0.000 0.984 44 T HN 0.329 nan 8.240 nan 0.000 0.542 45 P HA -0.063 nan 4.420 nan 0.000 0.218 45 P C 1.598 178.910 177.300 0.021 0.000 1.148 45 P CA 1.064 64.176 63.100 0.020 0.000 0.822 45 P CB -0.183 31.526 31.700 0.016 0.000 0.784 46 T N -1.082 113.483 114.554 0.019 0.000 2.701 46 T HA -0.114 4.236 4.350 -0.000 0.000 0.263 46 T C 1.990 176.702 174.700 0.021 0.000 1.040 46 T CA 1.753 63.864 62.100 0.018 0.000 1.147 46 T CB -0.965 67.913 68.868 0.015 0.000 0.865 46 T HN 0.085 nan 8.240 nan 0.000 0.426 47 S N 1.443 117.158 115.700 0.025 0.000 2.365 47 S HA -0.043 4.427 4.470 -0.000 0.000 0.225 47 S C 2.032 176.652 174.600 0.033 0.000 1.039 47 S CA 1.073 59.291 58.200 0.030 0.000 1.033 47 S CB -0.554 62.671 63.200 0.041 0.000 0.887 47 S HN 0.362 nan 8.310 nan 0.000 0.447 48 L N 0.807 122.051 121.223 0.035 0.000 2.141 48 L HA -0.078 4.262 4.340 -0.000 0.000 0.209 48 L C 2.663 179.555 176.870 0.037 0.000 1.094 48 L CA 1.095 55.959 54.840 0.040 0.000 0.763 48 L CB -0.450 41.632 42.059 0.037 0.000 0.908 48 L HN 0.251 nan 8.230 nan 0.000 0.437 49 E N 0.180 120.398 120.200 0.029 0.000 2.076 49 E HA -0.128 4.222 4.350 -0.000 0.000 0.190 49 E C 2.059 178.674 176.600 0.025 0.000 0.979 49 E CA 1.577 57.993 56.400 0.027 0.000 0.807 49 E CB -0.177 29.536 29.700 0.021 0.000 0.761 49 E HN 0.216 nan 8.360 nan 0.000 0.454 50 T N 0.548 115.115 114.554 0.021 0.000 2.684 50 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 50 T C 1.805 176.515 174.700 0.016 0.000 1.036 50 T CA 1.814 63.923 62.100 0.014 0.000 1.148 50 T CB -0.576 68.297 68.868 0.008 0.000 0.863 50 T HN 0.342 nan 8.240 nan 0.000 0.436 51 A N 1.678 124.511 122.820 0.022 0.000 1.908 51 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 51 A C 2.264 179.879 177.584 0.052 0.000 1.181 51 A CA 1.694 53.748 52.037 0.027 0.000 0.627 51 A CB -0.440 18.585 19.000 0.042 0.000 0.818 51 A HN 0.488 nan 8.150 nan 0.000 0.445 52 K N -0.926 119.508 120.400 0.056 0.000 2.057 52 K HA -0.131 4.189 4.320 -0.000 0.000 0.206 52 K C 2.391 179.023 176.600 0.054 0.000 1.050 52 K CA 1.375 57.701 56.287 0.065 0.000 0.935 52 K CB -0.179 32.354 32.500 0.055 0.000 0.715 52 K HN 0.468 nan 8.250 nan 0.000 0.439 53 R N 0.754 121.276 120.500 0.037 0.000 2.073 53 R HA -0.134 4.206 4.340 -0.000 0.000 0.234 53 R C 2.389 178.705 176.300 0.026 0.000 1.134 53 R CA 1.802 57.918 56.100 0.027 0.000 0.952 53 R CB -0.607 29.703 30.300 0.018 0.000 0.850 53 R HN 0.305 nan 8.270 nan 0.000 0.433 54 G N 0.695 109.511 108.800 0.026 0.000 2.469 54 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.219 54 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.219 54 G C 1.402 176.329 174.900 0.046 0.000 1.150 54 G CA 0.955 46.069 45.100 0.024 0.000 0.763 54 G HN 0.362 nan 8.290 nan 0.000 0.561 55 R N -0.140 120.407 120.500 0.078 0.000 2.075 55 R HA 0.045 4.385 4.340 -0.000 0.000 0.232 55 R C 2.800 179.144 176.300 0.074 0.000 1.126 55 R CA 1.007 57.181 56.100 0.122 0.000 0.963 55 R CB -0.307 30.099 30.300 0.178 0.000 0.858 55 R HN 0.276 nan 8.270 nan 0.000 0.435 56 R N 0.955 121.486 120.500 0.052 0.000 2.070 56 R HA -0.138 4.202 4.340 -0.000 0.000 0.233 56 R C 2.212 178.506 176.300 -0.009 0.000 1.137 56 R CA 1.608 57.722 56.100 0.024 0.000 0.945 56 R CB -0.199 30.116 30.300 0.025 0.000 0.845 56 R HN 0.361 nan 8.270 nan 0.000 0.430 57 E N 0.333 120.528 120.200 -0.009 0.000 2.058 57 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 57 E C 2.050 178.616 176.600 -0.057 0.000 0.997 57 E CA 1.222 57.603 56.400 -0.030 0.000 0.801 57 E CB -0.132 29.553 29.700 -0.025 0.000 0.746 57 E HN 0.360 nan 8.360 nan 0.000 0.450 58 A N 1.223 124.015 122.820 -0.046 0.000 1.902 58 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 58 A C 2.182 179.697 177.584 -0.116 0.000 1.181 58 A CA 1.168 53.159 52.037 -0.077 0.000 0.623 58 A CB -0.626 18.373 19.000 -0.002 0.000 0.818 58 A HN 0.146 nan 8.150 nan 0.000 0.443 59 I N -0.070 120.431 120.570 -0.115 0.000 2.179 59 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 59 I C 1.905 177.904 176.117 -0.198 0.000 1.088 59 I CA 1.594 62.741 61.300 -0.255 0.000 1.357 59 I CB -0.546 37.270 38.000 -0.306 0.000 1.051 59 I HN 0.272 nan 8.210 nan 0.000 0.409 60 D N 0.976 121.304 120.400 -0.120 0.000 2.123 60 D HA -0.149 4.491 4.640 -0.000 0.000 0.196 60 D C 2.251 178.495 176.300 -0.093 0.000 0.992 60 D CA 1.409 55.358 54.000 -0.086 0.000 0.833 60 D CB -0.176 40.590 40.800 -0.055 0.000 0.954 60 D HN 0.367 nan 8.370 nan 0.000 0.455 61 I N 1.205 121.707 120.570 -0.113 0.000 2.202 61 I HA -0.187 3.983 4.170 -0.000 0.000 0.242 61 I C 2.470 178.493 176.117 -0.156 0.000 1.091 61 I CA 0.759 61.983 61.300 -0.127 0.000 1.368 61 I CB -0.273 37.640 38.000 -0.145 0.000 1.058 61 I HN 0.013 nan 8.210 nan 0.000 0.410 62 I N -1.137 119.310 120.570 -0.205 0.000 3.111 62 I HA -0.098 4.072 4.170 -0.000 0.000 0.272 62 I C 1.973 178.024 176.117 -0.111 0.000 1.268 62 I CA 1.315 62.480 61.300 -0.226 0.000 1.467 62 I CB -0.566 37.226 38.000 -0.346 0.000 1.087 62 I HN 0.173 nan 8.210 nan 0.000 0.467 63 T N -2.884 111.615 114.554 -0.091 0.000 3.069 63 T HA 0.502 4.852 4.350 -0.000 0.000 0.252 63 T C 1.499 176.183 174.700 -0.026 0.000 1.053 63 T CA 0.306 62.385 62.100 -0.036 0.000 0.964 63 T CB 0.520 69.369 68.868 -0.032 0.000 1.005 63 T HN 0.644 nan 8.240 nan 0.000 0.532 64 G N 1.872 110.646 108.800 -0.043 0.000 2.194 64 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.236 64 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.236 64 G C 0.836 175.719 174.900 -0.027 0.000 0.987 64 G CA 0.275 45.357 45.100 -0.030 0.000 0.635 64 G HN 0.531 nan 8.290 nan 0.000 0.520 65 K N -0.048 120.333 120.400 -0.031 0.000 2.365 65 K HA 0.123 4.443 4.320 -0.000 0.000 0.199 65 K C 0.330 176.913 176.600 -0.028 0.000 1.045 65 K CA 0.966 57.238 56.287 -0.025 0.000 0.962 65 K CB 0.147 32.633 32.500 -0.023 0.000 0.759 65 K HN 0.391 nan 8.250 nan 0.000 0.469 66 D N 0.111 120.488 120.400 -0.039 0.000 2.780 66 D HA 0.019 4.659 4.640 -0.000 0.000 0.242 66 D C -0.652 175.623 176.300 -0.041 0.000 1.135 66 D CA -0.749 53.228 54.000 -0.038 0.000 0.859 66 D CB 1.529 42.303 40.800 -0.044 0.000 1.530 66 D HN -0.026 nan 8.370 nan 0.000 0.493 67 D N 1.555 121.936 120.400 -0.033 0.000 2.328 67 D HA 0.037 4.677 4.640 -0.000 0.000 0.226 67 D C 0.402 176.680 176.300 -0.036 0.000 1.066 67 D CA 0.042 54.023 54.000 -0.032 0.000 0.861 67 D CB 0.066 40.853 40.800 -0.022 0.000 0.912 67 D HN 0.094 nan 8.370 nan 0.000 0.521 68 R N -0.221 120.253 120.500 -0.043 0.000 2.652 68 R HA 0.521 4.861 4.340 -0.000 0.000 0.271 68 R C -0.523 175.739 176.300 -0.064 0.000 1.129 68 R CA -0.727 55.345 56.100 -0.047 0.000 1.200 68 R CB 1.153 31.426 30.300 -0.046 0.000 1.146 68 R HN -0.053 nan 8.270 nan 0.000 0.581 69 V N 2.522 122.397 119.914 -0.066 0.000 2.398 69 V HA 0.153 4.273 4.120 -0.000 0.000 0.286 69 V C -0.425 175.602 176.094 -0.111 0.000 1.026 69 V CA -0.799 61.449 62.300 -0.087 0.000 0.868 69 V CB 1.513 33.295 31.823 -0.069 0.000 0.982 69 V HN 0.426 nan 8.190 nan 0.000 0.443 70 L N 7.306 128.435 121.223 -0.156 0.000 2.361 70 L HA 0.411 4.751 4.340 -0.000 0.000 0.278 70 L C -0.281 176.476 176.870 -0.189 0.000 1.113 70 L CA 0.690 55.418 54.840 -0.186 0.000 0.849 70 L CB 0.971 42.867 42.059 -0.271 0.000 1.155 70 L HN 0.448 nan 8.230 nan 0.000 0.452 71 V N 7.142 126.966 119.914 -0.150 0.000 2.378 71 V HA 0.377 4.497 4.120 -0.000 0.000 0.288 71 V C -0.083 175.942 176.094 -0.115 0.000 1.016 71 V CA -0.602 61.615 62.300 -0.138 0.000 0.840 71 V CB 1.418 33.187 31.823 -0.090 0.000 0.994 71 V HN 0.501 nan 8.190 nan 0.000 0.431 72 I N 6.072 126.563 120.570 -0.132 0.000 2.310 72 I HA 0.416 4.586 4.170 -0.000 0.000 0.287 72 I C -0.090 176.020 176.117 -0.012 0.000 1.073 72 I CA -0.115 61.153 61.300 -0.054 0.000 1.216 72 I CB 1.052 39.029 38.000 -0.038 0.000 1.415 72 I HN 0.368 nan 8.210 nan 0.000 0.480 73 V N 5.722 125.655 119.914 0.031 0.000 2.823 73 V HA 1.035 5.155 4.120 -0.000 0.000 0.312 73 V C -0.018 176.142 176.094 0.110 0.000 1.072 73 V CA 0.152 62.493 62.300 0.068 0.000 0.937 73 V CB 1.882 33.772 31.823 0.112 0.000 1.013 73 V HN 0.974 nan 8.190 nan 0.000 0.430 74 G N 5.069 113.902 108.800 0.054 0.000 2.356 74 G HA2 0.269 4.229 3.960 -0.000 0.000 0.300 74 G HA3 0.269 4.229 3.960 -0.000 0.000 0.300 74 G C -3.511 171.239 174.900 -0.250 0.000 1.331 74 G CA -0.602 44.416 45.100 -0.136 0.000 0.905 74 G HN 0.676 nan 8.290 nan 0.000 0.587 75 P HA 0.160 nan 4.420 nan 0.000 0.269 75 P C 1.247 178.435 177.300 -0.186 0.000 1.211 75 P CA 0.082 63.016 63.100 -0.277 0.000 0.781 75 P CB 0.802 32.330 31.700 -0.287 0.000 0.877 76 C N 1.440 120.656 119.300 -0.140 0.000 2.429 76 C HA -0.007 4.453 4.460 -0.000 0.000 0.277 76 C C 0.854 175.809 174.990 -0.059 0.000 1.262 76 C CA 1.685 60.632 59.018 -0.118 0.000 1.733 76 C CB -1.399 26.302 27.740 -0.064 0.000 2.010 76 C HN 0.746 nan 8.230 nan 0.000 0.483 77 S N -0.116 115.578 115.700 -0.010 0.000 2.537 77 S HA 0.641 5.111 4.470 -0.000 0.000 0.271 77 S C -1.256 173.384 174.600 0.065 0.000 1.148 77 S CA -0.778 57.461 58.200 0.064 0.000 0.868 77 S CB 0.928 64.176 63.200 0.079 0.000 1.115 77 S HN 0.190 nan 8.310 nan 0.000 0.461 78 I N 4.221 124.834 120.570 0.073 0.000 2.331 78 I HA 0.367 4.537 4.170 -0.000 0.000 0.292 78 I C 1.004 177.158 176.117 0.063 0.000 0.998 78 I CA -0.323 60.992 61.300 0.025 0.000 1.267 78 I CB 0.703 38.707 38.000 0.007 0.000 1.386 78 I HN 1.093 nan 8.210 nan 0.000 0.476 79 H N 2.609 121.648 119.070 -0.052 0.000 3.398 79 H HA 0.300 4.856 4.556 -0.000 0.000 0.260 79 H C -0.770 174.527 175.328 -0.052 0.000 1.189 79 H CA -0.258 55.764 56.048 -0.044 0.000 1.145 79 H CB 1.241 30.976 29.762 -0.044 0.000 1.599 79 H HN 0.510 nan 8.280 nan 0.000 0.615 80 D N 1.335 121.371 120.400 -0.606 0.000 2.476 80 D HA 0.147 4.787 4.640 -0.000 0.000 0.251 80 D C 0.522 176.663 176.300 -0.264 0.000 1.291 80 D CA -0.531 53.195 54.000 -0.458 0.000 0.939 80 D CB 1.719 42.118 40.800 -0.669 0.000 1.221 80 D HN 0.004 nan 8.370 nan 0.000 0.567 81 L N 3.363 124.501 121.223 -0.141 0.000 2.201 81 L HA -0.078 4.262 4.340 -0.000 0.000 0.212 81 L C 1.935 178.764 176.870 -0.068 0.000 1.105 81 L CA 1.476 56.268 54.840 -0.080 0.000 0.775 81 L CB -0.217 41.819 42.059 -0.038 0.000 0.913 81 L HN 0.403 nan 8.230 nan 0.000 0.440 82 E N -0.494 119.665 120.200 -0.068 0.000 2.028 82 E HA -0.066 4.284 4.350 -0.000 0.000 0.190 82 E C 2.359 178.934 176.600 -0.042 0.000 0.984 82 E CA 1.204 57.591 56.400 -0.022 0.000 0.800 82 E CB -0.689 29.029 29.700 0.030 0.000 0.758 82 E HN 0.357 nan 8.360 nan 0.000 0.448 83 A N 1.239 123.964 122.820 -0.157 0.000 1.940 83 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 83 A C 2.364 179.851 177.584 -0.161 0.000 1.176 83 A CA 2.002 53.869 52.037 -0.283 0.000 0.631 83 A CB -0.905 17.677 19.000 -0.696 0.000 0.814 83 A HN 0.273 nan 8.150 nan 0.000 0.446 84 A N -1.343 121.382 122.820 -0.158 0.000 1.969 84 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 84 A C 2.116 179.690 177.584 -0.017 0.000 1.169 84 A CA 1.973 53.949 52.037 -0.101 0.000 0.635 84 A CB -0.374 18.565 19.000 -0.102 0.000 0.810 84 A HN 0.510 nan 8.150 nan 0.000 0.445 85 Q N -0.065 119.723 119.800 -0.021 0.000 2.123 85 Q HA -0.101 4.239 4.340 -0.000 0.000 0.199 85 Q C 1.918 177.913 176.000 -0.009 0.000 0.966 85 Q CA 1.911 57.712 55.803 -0.004 0.000 0.845 85 Q CB -0.283 28.452 28.738 -0.004 0.000 0.907 85 Q HN 0.763 nan 8.270 nan 0.000 0.439 86 E N -1.323 118.874 120.200 -0.005 0.000 2.051 86 E HA -0.231 4.119 4.350 -0.000 0.000 0.192 86 E C 1.707 178.245 176.600 -0.104 0.000 0.991 86 E CA 1.089 57.470 56.400 -0.032 0.000 0.799 86 E CB -0.273 29.442 29.700 0.024 0.000 0.748 86 E HN 0.498 nan 8.360 nan 0.000 0.449 87 Y N 0.821 120.996 120.300 -0.208 0.000 2.128 87 Y HA -0.235 4.315 4.550 -0.000 0.000 0.284 87 Y C 2.063 177.791 175.900 -0.286 0.000 1.154 87 Y CA 1.814 59.729 58.100 -0.308 0.000 1.149 87 Y CB -0.599 37.728 38.460 -0.222 0.000 0.976 87 Y HN 0.136 nan 8.280 nan 0.000 0.505 88 A N 0.324 123.188 122.820 0.074 0.000 1.883 88 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 88 A C 2.165 179.688 177.584 -0.101 0.000 1.186 88 A CA 1.873 53.924 52.037 0.023 0.000 0.624 88 A CB -1.077 17.943 19.000 0.033 0.000 0.822 88 A HN 0.472 nan 8.150 nan 0.000 0.444 89 L N -0.333 120.818 121.223 -0.121 0.000 2.012 89 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 89 L C 2.669 179.423 176.870 -0.193 0.000 1.073 89 L CA 1.981 56.747 54.840 -0.124 0.000 0.748 89 L CB -1.470 40.529 42.059 -0.100 0.000 0.891 89 L HN 0.454 nan 8.230 nan 0.000 0.431 90 R N -0.723 119.550 120.500 -0.378 0.000 2.070 90 R HA -0.199 4.141 4.340 -0.000 0.000 0.233 90 R C 2.134 178.220 176.300 -0.357 0.000 1.137 90 R CA 1.188 56.974 56.100 -0.522 0.000 0.945 90 R CB -0.691 28.855 30.300 -1.257 0.000 0.845 90 R HN 0.175 nan 8.270 nan 0.000 0.430 91 L N 1.665 122.586 121.223 -0.504 0.000 2.131 91 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 91 L C 2.157 179.031 176.870 0.007 0.000 1.092 91 L CA 1.810 56.586 54.840 -0.106 0.000 0.759 91 L CB -0.366 41.620 42.059 -0.121 0.000 0.903 91 L HN -0.070 nan 8.230 nan 0.000 0.435 92 K N 0.007 120.381 120.400 -0.044 0.000 2.097 92 K HA -0.205 4.115 4.320 -0.000 0.000 0.205 92 K C 2.191 178.795 176.600 0.008 0.000 1.050 92 K CA 1.705 57.987 56.287 -0.010 0.000 0.938 92 K CB -0.191 32.295 32.500 -0.022 0.000 0.718 92 K HN 0.246 nan 8.250 nan 0.000 0.442 93 K N -0.147 120.256 120.400 0.005 0.000 2.025 93 K HA -0.065 4.255 4.320 -0.000 0.000 0.207 93 K C 1.958 178.592 176.600 0.058 0.000 1.049 93 K CA 1.291 57.594 56.287 0.027 0.000 0.933 93 K CB -0.402 32.115 32.500 0.029 0.000 0.714 93 K HN 0.149 nan 8.250 nan 0.000 0.438 94 L N 0.403 121.693 121.223 0.112 0.000 2.042 94 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 94 L C 2.240 179.146 176.870 0.061 0.000 1.076 94 L CA 1.946 56.856 54.840 0.116 0.000 0.749 94 L CB -0.935 41.256 42.059 0.220 0.000 0.893 94 L HN 0.213 nan 8.230 nan 0.000 0.432 95 S N -1.116 114.620 115.700 0.059 0.000 2.383 95 S HA -0.185 4.285 4.470 -0.000 0.000 0.227 95 S C 1.693 176.304 174.600 0.018 0.000 1.026 95 S CA 1.428 59.648 58.200 0.033 0.000 0.981 95 S CB -0.390 62.829 63.200 0.031 0.000 0.818 95 S HN 0.571 nan 8.310 nan 0.000 0.472 96 D N 1.039 121.450 120.400 0.018 0.000 2.144 96 D HA -0.078 4.562 4.640 -0.000 0.000 0.200 96 D C 1.952 178.258 176.300 0.009 0.000 0.978 96 D CA 1.099 55.105 54.000 0.011 0.000 0.833 96 D CB -0.403 40.403 40.800 0.010 0.000 0.961 96 D HN 0.663 nan 8.370 nan 0.000 0.470 97 E N 0.149 120.358 120.200 0.014 0.000 2.012 97 E HA -0.186 4.164 4.350 -0.000 0.000 0.197 97 E C 0.667 177.269 176.600 0.002 0.000 1.007 97 E CA 1.000 57.406 56.400 0.010 0.000 0.816 97 E CB 0.022 29.731 29.700 0.015 0.000 0.762 97 E HN 0.193 nan 8.360 nan 0.000 0.451 98 L N 0.789 122.012 121.223 0.001 0.000 3.036 98 L HA 0.299 4.639 4.340 -0.000 0.000 0.237 98 L C 1.019 177.884 176.870 -0.007 0.000 1.319 98 L CA -0.130 54.706 54.840 -0.007 0.000 1.112 98 L CB 0.231 42.282 42.059 -0.013 0.000 1.480 98 L HN 0.025 nan 8.230 nan 0.000 0.506 99 K N -0.830 119.567 120.400 -0.005 0.000 2.525 99 K HA 0.164 4.484 4.320 -0.000 0.000 0.192 99 K C 1.530 178.123 176.600 -0.012 0.000 1.029 99 K CA 0.782 57.065 56.287 -0.008 0.000 1.029 99 K CB -0.129 32.369 32.500 -0.004 0.000 0.814 99 K HN 0.365 nan 8.250 nan 0.000 0.503 100 G N 1.013 109.807 108.800 -0.011 0.000 2.572 100 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.216 100 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.216 100 G C 0.694 175.585 174.900 -0.016 0.000 1.133 100 G CA 0.563 45.656 45.100 -0.012 0.000 0.791 100 G HN 0.387 nan 8.290 nan 0.000 0.538 101 D N -0.794 119.595 120.400 -0.018 0.000 2.403 101 D HA 0.137 4.777 4.640 -0.000 0.000 0.280 101 D C 0.606 176.889 176.300 -0.029 0.000 1.091 101 D CA 0.041 54.028 54.000 -0.022 0.000 0.884 101 D CB 0.770 41.559 40.800 -0.019 0.000 1.427 101 D HN 0.199 nan 8.370 nan 0.000 0.504 102 L N 1.173 122.379 121.223 -0.027 0.000 2.333 102 L HA 0.389 4.729 4.340 -0.000 0.000 0.280 102 L C -0.025 176.825 176.870 -0.034 0.000 1.004 102 L CA -0.618 54.201 54.840 -0.035 0.000 0.820 102 L CB 2.388 44.429 42.059 -0.030 0.000 1.247 102 L HN -0.207 nan 8.230 nan 0.000 0.416 103 S N 4.536 120.208 115.700 -0.048 0.000 2.415 103 S HA 0.557 5.027 4.470 -0.000 0.000 0.313 103 S C -0.321 174.250 174.600 -0.049 0.000 1.067 103 S CA -0.492 57.680 58.200 -0.045 0.000 1.099 103 S CB -0.127 63.037 63.200 -0.059 0.000 0.991 103 S HN 0.430 nan 8.310 nan 0.000 0.491 104 I N 5.925 126.480 120.570 -0.026 0.000 2.385 104 I HA 0.469 4.639 4.170 -0.000 0.000 0.294 104 I C -0.170 175.944 176.117 -0.005 0.000 0.988 104 I CA -0.583 60.709 61.300 -0.014 0.000 1.265 104 I CB 1.408 39.418 38.000 0.016 0.000 1.388 104 I HN 0.485 nan 8.210 nan 0.000 0.480 105 I N 5.995 126.562 120.570 -0.005 0.000 2.608 105 I HA 0.394 4.564 4.170 -0.000 0.000 0.295 105 I C -0.314 175.827 176.117 0.041 0.000 1.049 105 I CA -0.687 60.620 61.300 0.011 0.000 1.063 105 I CB 2.260 40.269 38.000 0.014 0.000 1.248 105 I HN 0.546 nan 8.210 nan 0.000 0.424 106 M N 4.837 124.460 119.600 0.039 0.000 2.314 106 M HA 0.413 4.893 4.480 -0.000 0.000 0.342 106 M C -0.324 176.002 176.300 0.044 0.000 1.171 106 M CA -0.446 54.890 55.300 0.061 0.000 1.098 106 M CB 0.954 33.594 32.600 0.065 0.000 1.559 106 M HN 0.467 nan 8.290 nan 0.000 0.459 107 R N 3.160 123.687 120.500 0.045 0.000 2.272 107 R HA 0.269 4.609 4.340 -0.000 0.000 0.334 107 R C -0.274 176.059 176.300 0.054 0.000 1.117 107 R CA -0.069 56.077 56.100 0.075 0.000 0.966 107 R CB 0.165 30.434 30.300 -0.051 0.000 1.049 107 R HN 0.720 nan 8.270 nan 0.000 0.477 108 A N 4.354 127.221 122.820 0.079 0.000 3.003 108 A HA 0.149 4.469 4.320 -0.000 0.000 0.301 108 A C -0.651 177.068 177.584 0.225 0.000 1.280 108 A CA -0.455 51.608 52.037 0.044 0.000 0.973 108 A CB 0.090 18.932 19.000 -0.263 0.000 1.110 108 A HN 0.556 nan 8.150 nan 0.000 0.590 109 Y N 0.924 121.235 120.300 0.019 0.000 2.632 109 Y HA 0.133 4.683 4.550 0.000 0.000 0.329 109 Y C 1.003 176.946 175.900 0.071 0.000 1.174 109 Y CA -0.379 57.749 58.100 0.047 0.000 1.469 109 Y CB 0.248 38.724 38.460 0.027 0.000 1.242 109 Y HN 0.258 nan 8.280 nan 0.000 0.540 122 L N 0.155 121.385 121.223 0.012 0.000 2.217 122 L HA 0.350 4.690 4.340 -0.000 0.000 0.211 122 L C 2.441 179.287 176.870 -0.040 0.000 1.107 122 L CA 1.429 56.267 54.840 -0.003 0.000 0.783 122 L CB -0.457 41.604 42.059 0.003 0.000 0.919 122 L HN 0.581 nan 8.230 nan 0.000 0.442 123 I N -0.697 119.839 120.570 -0.057 0.000 2.233 123 I HA -0.221 3.949 4.170 -0.000 0.000 0.243 123 I C 2.063 178.136 176.117 -0.073 0.000 1.093 123 I CA 0.848 62.094 61.300 -0.091 0.000 1.380 123 I CB -0.383 37.550 38.000 -0.113 0.000 1.067 123 I HN 0.331 nan 8.210 nan 0.000 0.413 124 N N 0.209 118.878 118.700 -0.051 0.000 2.080 124 N HA -0.133 4.607 4.740 -0.000 0.000 0.189 124 N C 0.563 176.053 175.510 -0.034 0.000 1.036 124 N CA 1.300 54.325 53.050 -0.042 0.000 0.846 124 N CB -0.066 38.403 38.487 -0.030 0.000 1.015 124 N HN 0.235 nan 8.380 nan 0.000 0.423 125 D N 0.408 120.793 120.400 -0.024 0.000 2.456 125 D HA 0.167 4.807 4.640 -0.000 0.000 0.287 125 D C -1.995 174.299 176.300 -0.010 0.000 1.186 125 D CA -1.496 52.494 54.000 -0.016 0.000 0.916 125 D CB 1.397 42.191 40.800 -0.009 0.000 1.029 125 D HN 0.148 nan 8.370 nan 0.000 0.498 126 P HA 0.063 nan 4.420 nan 0.000 0.252 126 P C 0.257 177.553 177.300 -0.006 0.000 1.265 126 P CA 0.361 63.450 63.100 -0.017 0.000 0.775 126 P CB 0.762 32.442 31.700 -0.034 0.000 1.128 127 D N -1.329 119.070 120.400 -0.001 0.000 2.489 127 D HA 0.027 4.667 4.640 -0.000 0.000 0.231 127 D C 0.195 176.503 176.300 0.014 0.000 1.114 127 D CA 0.256 54.259 54.000 0.005 0.000 0.842 127 D CB 0.430 41.229 40.800 -0.002 0.000 1.133 127 D HN -0.296 nan 8.370 nan 0.000 0.506 128 V N 2.004 121.926 119.914 0.013 0.000 6.078 128 V HA -0.289 3.831 4.120 -0.000 0.000 0.301 128 V C -0.678 175.419 176.094 0.005 0.000 0.571 128 V CA 0.964 63.272 62.300 0.013 0.000 0.625 128 V CB -2.383 29.461 31.823 0.035 0.000 0.271 128 V HN 0.625 nan 8.190 nan 0.000 0.788 129 N N -1.210 117.490 118.700 -0.001 0.000 2.898 129 N HA 0.113 4.853 4.740 -0.000 0.000 0.203 129 N C -0.083 175.424 175.510 -0.006 0.000 1.276 129 N CA -0.014 53.034 53.050 -0.003 0.000 1.743 129 N CB -0.977 37.511 38.487 0.001 0.000 1.505 129 N HN 0.496 nan 8.380 nan 0.000 0.636 130 N N -0.955 117.741 118.700 -0.008 0.000 2.661 130 N HA -0.204 4.536 4.740 -0.000 0.000 0.249 130 N C -0.898 174.605 175.510 -0.011 0.000 1.142 130 N CA 1.402 54.446 53.050 -0.010 0.000 0.727 130 N CB -0.760 37.722 38.487 -0.010 0.000 1.099 130 N HN 0.469 nan 8.380 nan 0.000 0.558 131 T N 0.659 115.207 114.554 -0.010 0.000 3.579 131 T HA 0.282 4.632 4.350 -0.000 0.000 0.328 131 T C 0.466 175.157 174.700 -0.015 0.000 1.481 131 T CA 0.024 62.117 62.100 -0.011 0.000 1.144 131 T CB -0.754 68.109 68.868 -0.008 0.000 1.205 131 T HN 0.285 nan 8.240 nan 0.000 0.812 132 F N 2.219 122.158 119.950 -0.018 0.000 2.549 132 F HA 0.228 4.755 4.527 -0.000 0.000 0.400 132 F C 0.921 176.706 175.800 -0.025 0.000 1.011 132 F CA -0.522 57.464 58.000 -0.024 0.000 1.148 132 F CB -0.365 38.620 39.000 -0.026 0.000 0.993 132 F HN 0.573 nan 8.300 nan 0.000 0.540 133 N N 4.268 122.949 118.700 -0.031 0.000 2.697 133 N HA 0.217 4.957 4.740 -0.000 0.000 0.253 133 N C 1.040 176.519 175.510 -0.051 0.000 1.604 133 N CA -0.356 52.673 53.050 -0.034 0.000 0.772 133 N CB 0.305 38.775 38.487 -0.028 0.000 1.267 133 N HN 0.492 nan 8.380 nan 0.000 0.510 134 I N 0.358 120.892 120.570 -0.059 0.000 2.151 134 I HA -0.279 3.891 4.170 -0.000 0.000 0.243 134 I C 1.925 177.976 176.117 -0.111 0.000 1.080 134 I CA 1.051 62.298 61.300 -0.089 0.000 1.339 134 I CB -0.581 37.365 38.000 -0.090 0.000 1.039 134 I HN 0.389 nan 8.210 nan 0.000 0.409 135 N N 1.101 119.751 118.700 -0.083 0.000 2.069 135 N HA -0.237 4.503 4.740 -0.000 0.000 0.191 135 N C 1.906 177.369 175.510 -0.078 0.000 1.031 135 N CA 1.439 54.441 53.050 -0.080 0.000 0.852 135 N CB -0.282 38.181 38.487 -0.041 0.000 1.018 135 N HN 0.452 nan 8.380 nan 0.000 0.423 136 K N 0.537 120.901 120.400 -0.060 0.000 2.155 136 K HA -0.044 4.276 4.320 -0.000 0.000 0.203 136 K C 2.018 178.576 176.600 -0.071 0.000 1.052 136 K CA 1.139 57.395 56.287 -0.053 0.000 0.948 136 K CB -0.248 32.230 32.500 -0.037 0.000 0.728 136 K HN 0.115 nan 8.250 nan 0.000 0.448 137 G N 1.533 110.283 108.800 -0.083 0.000 2.421 137 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.216 137 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.216 137 G C 1.461 176.277 174.900 -0.140 0.000 1.171 137 G CA 0.701 45.742 45.100 -0.098 0.000 0.775 137 G HN 0.215 nan 8.290 nan 0.000 0.543 138 L N -0.282 120.831 121.223 -0.183 0.000 2.131 138 L HA -0.101 4.239 4.340 -0.000 0.000 0.210 138 L C 3.114 179.879 176.870 -0.174 0.000 1.092 138 L CA 1.018 55.709 54.840 -0.248 0.000 0.759 138 L CB -0.359 41.471 42.059 -0.382 0.000 0.903 138 L HN 0.292 nan 8.230 nan 0.000 0.435 139 Q N -0.692 119.038 119.800 -0.118 0.000 2.046 139 Q HA -0.161 4.179 4.340 -0.000 0.000 0.200 139 Q C 2.460 178.412 176.000 -0.079 0.000 0.975 139 Q CA 1.868 57.626 55.803 -0.076 0.000 0.836 139 Q CB -0.008 28.701 28.738 -0.049 0.000 0.896 139 Q HN 0.406 nan 8.270 nan 0.000 0.428 140 S N 0.790 116.442 115.700 -0.081 0.000 2.353 140 S HA -0.235 4.235 4.470 -0.000 0.000 0.222 140 S C 2.051 176.590 174.600 -0.101 0.000 1.035 140 S CA 1.086 59.245 58.200 -0.069 0.000 1.025 140 S CB -0.524 62.641 63.200 -0.057 0.000 0.902 140 S HN 0.527 nan 8.310 nan 0.000 0.440 141 A N 1.915 124.634 122.820 -0.169 0.000 1.869 141 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 141 A C 2.125 179.453 177.584 -0.427 0.000 1.203 141 A CA 2.110 53.956 52.037 -0.319 0.000 0.638 141 A CB -0.730 18.036 19.000 -0.390 0.000 0.831 141 A HN 0.455 nan 8.150 nan 0.000 0.450 142 R N -1.225 119.093 120.500 -0.303 0.000 2.092 142 R HA -0.189 4.151 4.340 -0.000 0.000 0.231 142 R C 2.429 178.702 176.300 -0.045 0.000 1.119 142 R CA 1.764 57.747 56.100 -0.195 0.000 0.970 142 R CB -0.233 30.014 30.300 -0.088 0.000 0.864 142 R HN 0.587 nan 8.270 nan 0.000 0.440 143 Q N 0.777 120.557 119.800 -0.034 0.000 2.050 143 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 143 Q C 1.943 177.976 176.000 0.054 0.000 0.980 143 Q CA 1.641 57.450 55.803 0.011 0.000 0.840 143 Q CB -0.434 28.302 28.738 -0.003 0.000 0.898 143 Q HN 0.353 nan 8.270 nan 0.000 0.424 144 L N -0.403 120.857 121.223 0.061 0.000 1.971 144 L HA -0.158 4.182 4.340 -0.000 0.000 0.215 144 L C 1.945 178.977 176.870 0.270 0.000 1.072 144 L CA 1.941 56.865 54.840 0.139 0.000 0.758 144 L CB -0.981 41.174 42.059 0.160 0.000 0.889 144 L HN 0.246 nan 8.230 nan 0.000 0.433 145 F N -0.629 119.316 119.950 -0.008 0.000 2.154 145 F HA -0.200 4.327 4.527 -0.000 0.000 0.301 145 F C 2.507 178.307 175.800 0.000 0.000 1.087 145 F CA 1.405 59.403 58.000 -0.005 0.000 1.274 145 F CB -1.430 37.567 39.000 -0.005 0.000 1.009 145 F HN -0.025 nan 8.300 nan 0.000 0.485 146 V N 0.200 120.236 119.914 0.203 0.000 2.307 146 V HA -0.268 3.852 4.120 -0.000 0.000 0.245 146 V C 2.236 178.375 176.094 0.075 0.000 1.045 146 V CA 1.775 64.142 62.300 0.111 0.000 1.024 146 V CB -0.666 31.203 31.823 0.077 0.000 0.651 146 V HN 0.283 nan 8.190 nan 0.000 0.449 147 N N 0.497 119.240 118.700 0.072 0.000 2.069 147 N HA -0.149 4.591 4.740 -0.000 0.000 0.191 147 N C 1.808 177.339 175.510 0.036 0.000 1.031 147 N CA 1.595 54.672 53.050 0.045 0.000 0.852 147 N CB -0.496 38.015 38.487 0.039 0.000 1.018 147 N HN 0.389 nan 8.380 nan 0.000 0.423 148 L N 0.642 121.890 121.223 0.041 0.000 1.961 148 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 148 L C 2.623 179.496 176.870 0.004 0.000 1.072 148 L CA 1.828 56.676 54.840 0.014 0.000 0.749 148 L CB -1.425 40.628 42.059 -0.009 0.000 0.889 148 L HN 0.298 nan 8.230 nan 0.000 0.432 149 T N -2.925 111.629 114.554 0.001 0.000 2.897 149 T HA -0.218 4.132 4.350 -0.000 0.000 0.271 149 T C 1.553 176.260 174.700 0.012 0.000 1.084 149 T CA 1.694 63.794 62.100 -0.001 0.000 1.123 149 T CB -0.659 68.212 68.868 0.005 0.000 0.865 149 T HN 0.251 nan 8.240 nan 0.000 0.496 150 N N 1.973 120.685 118.700 0.020 0.000 2.309 150 N HA -0.011 4.729 4.740 -0.000 0.000 0.182 150 N C 1.603 177.120 175.510 0.012 0.000 1.018 150 N CA 1.173 54.234 53.050 0.019 0.000 0.876 150 N CB -0.560 37.941 38.487 0.023 0.000 0.972 150 N HN 0.822 nan 8.380 nan 0.000 0.434 151 I N -4.116 116.458 120.570 0.008 0.000 3.749 151 I HA 0.414 4.584 4.170 -0.000 0.000 0.314 151 I C 0.925 177.043 176.117 0.002 0.000 1.267 151 I CA 0.337 61.638 61.300 0.003 0.000 1.169 151 I CB -0.339 37.660 38.000 -0.002 0.000 1.009 151 I HN 0.094 nan 8.210 nan 0.000 0.444 152 G N 1.990 110.792 108.800 0.004 0.000 2.141 152 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.242 152 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.242 152 G C -0.333 174.568 174.900 0.001 0.000 0.982 152 G CA 0.178 45.280 45.100 0.003 0.000 0.662 152 G HN 0.416 nan 8.290 nan 0.000 0.527 153 L N 1.672 122.893 121.223 -0.002 0.000 2.276 153 L HA 0.704 5.044 4.340 -0.000 0.000 0.286 153 L C -1.995 174.865 176.870 -0.017 0.000 1.024 153 L CA -2.545 52.293 54.840 -0.003 0.000 0.826 153 L CB 1.082 43.142 42.059 0.003 0.000 1.211 153 L HN -0.117 nan 8.230 nan 0.000 0.422 154 P HA 0.267 nan 4.420 nan 0.000 0.271 154 P C -0.935 176.328 177.300 -0.062 0.000 1.233 154 P CA 0.048 63.127 63.100 -0.035 0.000 0.789 154 P CB 0.559 32.250 31.700 -0.015 0.000 0.951 155 I N -2.634 117.863 120.570 -0.123 0.000 2.969 155 I HA 0.908 5.078 4.170 -0.000 0.000 0.307 155 I C -0.462 175.542 176.117 -0.188 0.000 1.149 155 I CA -1.083 60.105 61.300 -0.187 0.000 1.008 155 I CB 2.534 40.297 38.000 -0.395 0.000 1.232 155 I HN 0.348 nan 8.210 nan 0.000 0.435 156 G N 1.186 109.922 108.800 -0.108 0.000 2.563 156 G HA2 0.676 4.636 3.960 -0.000 0.000 0.302 156 G HA3 0.676 4.636 3.960 -0.000 0.000 0.302 156 G C -1.699 173.126 174.900 -0.125 0.000 1.301 156 G CA -0.602 44.473 45.100 -0.042 0.000 0.965 156 G HN 0.776 nan 8.290 nan 0.000 0.480 157 S N -0.829 114.665 115.700 -0.342 0.000 2.625 157 S HA 0.516 4.986 4.470 -0.000 0.000 0.271 157 S C -1.308 172.836 174.600 -0.759 0.000 1.161 157 S CA -0.659 57.279 58.200 -0.436 0.000 0.820 157 S CB 1.903 65.021 63.200 -0.137 0.000 1.137 157 S HN 0.718 nan 8.310 nan 0.000 0.470 158 E N 1.755 121.367 120.200 -0.981 0.000 2.283 158 E HA 0.260 4.610 4.350 -0.000 0.000 0.278 158 E C -0.534 175.869 176.600 -0.329 0.000 1.027 158 E CA -0.552 55.415 56.400 -0.722 0.000 0.843 158 E CB 0.509 29.809 29.700 -0.665 0.000 1.062 158 E HN 0.476 nan 8.360 nan 0.000 0.401 159 M N 6.505 125.968 119.600 -0.229 0.000 2.974 159 M HA 0.040 4.520 4.480 -0.000 0.000 0.301 159 M C 0.455 176.757 176.300 0.004 0.000 1.409 159 M CA -0.146 55.106 55.300 -0.081 0.000 1.515 159 M CB -0.078 32.489 32.600 -0.055 0.000 1.163 159 M HN 0.659 nan 8.290 nan 0.000 0.520 160 L N 1.124 122.344 121.223 -0.005 0.000 1.976 160 L HA -0.100 4.240 4.340 -0.000 0.000 0.209 160 L C 1.201 178.155 176.870 0.139 0.000 1.071 160 L CA 1.786 56.658 54.840 0.054 0.000 0.746 160 L CB -1.050 41.016 42.059 0.011 0.000 0.890 160 L HN 0.532 nan 8.230 nan 0.000 0.432 161 D N -3.236 117.185 120.400 0.036 0.000 2.566 161 D HA 0.123 4.763 4.640 -0.000 0.000 0.254 161 D C 0.505 176.757 176.300 -0.080 0.000 1.090 161 D CA 0.037 54.021 54.000 -0.028 0.000 1.034 161 D CB 1.222 42.023 40.800 0.002 0.000 1.434 161 D HN -0.004 nan 8.370 nan 0.000 0.509 162 T N -1.498 112.984 114.554 -0.120 0.000 3.163 162 T HA 0.115 4.465 4.350 -0.000 0.000 0.260 162 T C 1.690 176.414 174.700 0.039 0.000 1.156 162 T CA 0.517 62.571 62.100 -0.077 0.000 1.072 162 T CB -0.216 68.595 68.868 -0.095 0.000 0.937 162 T HN 0.416 nan 8.240 nan 0.000 0.528 163 I N 0.036 120.641 120.570 0.060 0.000 3.565 163 I HA 0.041 4.211 4.170 -0.000 0.000 0.287 163 I C 2.418 178.658 176.117 0.204 0.000 1.193 163 I CA 0.027 61.402 61.300 0.125 0.000 1.402 163 I CB -0.042 38.044 38.000 0.143 0.000 1.284 163 I HN 0.093 nan 8.210 nan 0.000 0.454 164 S N 1.991 117.782 115.700 0.151 0.000 2.368 164 S HA -0.160 4.310 4.470 -0.000 0.000 0.226 164 S C -0.536 174.192 174.600 0.214 0.000 1.044 164 S CA 1.965 60.264 58.200 0.164 0.000 1.062 164 S CB -1.534 61.688 63.200 0.037 0.000 0.931 164 S HN 0.248 nan 8.310 nan 0.000 0.440 165 P HA -0.186 nan 4.420 nan 0.000 0.218 165 P C 1.434 178.807 177.300 0.122 0.000 1.152 165 P CA 1.359 64.543 63.100 0.140 0.000 0.857 165 P CB -0.051 31.718 31.700 0.113 0.000 0.787 166 Q N -1.782 118.059 119.800 0.068 0.000 2.197 166 Q HA -0.192 4.148 4.340 -0.000 0.000 0.207 166 Q C 1.577 177.473 176.000 -0.172 0.000 0.984 166 Q CA 1.769 57.517 55.803 -0.091 0.000 0.869 166 Q CB -0.909 27.693 28.738 -0.227 0.000 0.906 166 Q HN 0.399 nan 8.270 nan 0.000 0.426 167 Y N -1.869 118.422 120.300 -0.015 0.000 2.490 167 Y HA 0.112 4.662 4.550 -0.000 0.000 0.285 167 Y C 1.167 177.042 175.900 -0.041 0.000 1.117 167 Y CA 0.485 58.560 58.100 -0.041 0.000 1.262 167 Y CB 0.497 38.913 38.460 -0.072 0.000 1.043 167 Y HN 0.036 nan 8.280 nan 0.000 0.553 168 L N -2.221 119.085 121.223 0.138 0.000 2.993 168 L HA 0.418 4.758 4.340 -0.000 0.000 0.264 168 L C 2.168 179.175 176.870 0.228 0.000 1.154 168 L CA 0.489 55.410 54.840 0.135 0.000 0.972 168 L CB -0.435 41.634 42.059 0.017 0.000 1.373 168 L HN -0.060 nan 8.230 nan 0.000 0.564 169 A N 1.474 124.422 122.820 0.213 0.000 1.958 169 A HA -0.283 4.037 4.320 -0.000 0.000 0.221 169 A C 1.942 179.689 177.584 0.272 0.000 1.178 169 A CA 2.283 54.501 52.037 0.302 0.000 0.642 169 A CB -0.696 18.448 19.000 0.241 0.000 0.816 169 A HN 0.647 nan 8.150 nan 0.000 0.453 170 D N -0.432 120.072 120.400 0.173 0.000 2.378 170 D HA -0.037 4.603 4.640 -0.000 0.000 0.227 170 D C 1.239 177.617 176.300 0.130 0.000 1.012 170 D CA 0.747 54.830 54.000 0.138 0.000 0.905 170 D CB -0.234 40.617 40.800 0.085 0.000 0.895 170 D HN 0.543 nan 8.370 nan 0.000 0.532 171 L N -0.058 121.255 121.223 0.149 0.000 2.817 171 L HA 0.213 4.553 4.340 -0.000 0.000 0.248 171 L C 0.259 177.125 176.870 -0.006 0.000 1.133 171 L CA -0.197 54.707 54.840 0.107 0.000 0.935 171 L CB 1.236 43.413 42.059 0.197 0.000 1.266 171 L HN -0.203 nan 8.230 nan 0.000 0.535 172 V N 0.004 119.884 119.914 -0.056 0.000 2.465 172 V HA 0.162 4.282 4.120 -0.000 0.000 0.279 172 V C 1.015 176.865 176.094 -0.407 0.000 1.045 172 V CA 0.198 62.288 62.300 -0.350 0.000 0.938 172 V CB 1.617 33.072 31.823 -0.613 0.000 0.986 172 V HN 0.157 nan 8.190 nan 0.000 0.467 173 S N 3.694 119.216 115.700 -0.297 0.000 2.502 173 S HA 0.288 4.758 4.470 -0.000 0.000 0.215 173 S C -0.153 174.427 174.600 -0.033 0.000 1.009 173 S CA 0.159 58.302 58.200 -0.095 0.000 0.908 173 S CB 0.131 63.328 63.200 -0.004 0.000 0.801 173 S HN 0.647 nan 8.310 nan 0.000 0.505 174 F N 0.691 120.396 119.950 -0.408 0.000 2.628 174 F HA 0.657 5.184 4.527 -0.000 0.000 0.309 174 F C -0.633 174.958 175.800 -0.347 0.000 1.108 174 F CA -0.730 57.135 58.000 -0.225 0.000 0.971 174 F CB 0.847 39.831 39.000 -0.027 0.000 1.279 174 F HN -0.048 nan 8.300 nan 0.000 0.441 175 G N 2.551 110.633 108.800 -1.196 0.000 2.571 175 G HA2 0.830 4.790 3.960 -0.000 0.000 0.304 175 G HA3 0.830 4.790 3.960 -0.000 0.000 0.304 175 G C -2.108 172.071 174.900 -1.202 0.000 1.314 175 G CA -0.530 43.968 45.100 -1.003 0.000 0.975 175 G HN 1.108 nan 8.290 nan 0.000 0.485 176 A N 1.034 123.347 122.820 -0.846 0.000 2.454 176 A HA 0.785 5.105 4.320 -0.000 0.000 0.302 176 A C -1.054 176.297 177.584 -0.387 0.000 1.079 176 A CA -0.615 51.100 52.037 -0.536 0.000 0.731 176 A CB 1.451 20.325 19.000 -0.212 0.000 1.299 176 A HN 0.546 nan 8.150 nan 0.000 0.413 177 I N 2.177 122.536 120.570 -0.353 0.000 2.339 177 I HA 0.362 4.532 4.170 -0.000 0.000 0.290 177 I C 1.157 177.213 176.117 -0.101 0.000 0.994 177 I CA -0.365 60.806 61.300 -0.215 0.000 1.191 177 I CB 0.438 38.332 38.000 -0.177 0.000 1.343 177 I HN 0.806 nan 8.210 nan 0.000 0.458 178 G N 3.993 112.731 108.800 -0.104 0.000 2.690 178 G HA2 0.256 4.216 3.960 -0.000 0.000 0.239 178 G HA3 0.256 4.216 3.960 -0.000 0.000 0.239 178 G C 1.008 175.880 174.900 -0.047 0.000 1.233 178 G CA 0.232 45.293 45.100 -0.065 0.000 0.847 178 G HN 0.793 nan 8.290 nan 0.000 0.588 179 A N 1.222 124.022 122.820 -0.034 0.000 1.978 179 A HA 0.045 4.365 4.320 -0.000 0.000 0.220 179 A C 2.705 180.269 177.584 -0.033 0.000 1.170 179 A CA 2.460 54.488 52.037 -0.015 0.000 0.636 179 A CB -0.677 18.318 19.000 -0.010 0.000 0.810 179 A HN 1.145 nan 8.150 nan 0.000 0.448 180 R N -0.249 120.218 120.500 -0.054 0.000 2.316 180 R HA 0.061 4.401 4.340 -0.000 0.000 0.202 180 R C 1.657 177.889 176.300 -0.114 0.000 1.029 180 R CA 1.942 58.003 56.100 -0.066 0.000 1.018 180 R CB -1.484 28.782 30.300 -0.057 0.000 0.888 180 R HN 0.829 nan 8.270 nan 0.000 0.471 181 T N -5.992 108.465 114.554 -0.161 0.000 3.016 181 T HA 0.048 4.398 4.350 -0.000 0.000 0.271 181 T C 1.735 176.351 174.700 -0.140 0.000 0.968 181 T CA 0.651 62.580 62.100 -0.285 0.000 0.891 181 T CB 0.292 68.711 68.868 -0.749 0.000 1.149 181 T HN 0.182 nan 8.240 nan 0.000 0.524 182 T N 2.800 117.343 114.554 -0.019 0.000 2.822 182 T HA -0.114 4.236 4.350 -0.000 0.000 0.270 182 T C 1.577 176.259 174.700 -0.030 0.000 1.064 182 T CA 1.610 63.759 62.100 0.080 0.000 1.131 182 T CB -0.254 68.668 68.868 0.089 0.000 0.858 182 T HN 0.556 nan 8.240 nan 0.000 0.483 183 E N 0.592 120.766 120.200 -0.044 0.000 2.442 183 E HA 0.100 4.450 4.350 -0.000 0.000 0.195 183 E C 0.798 177.373 176.600 -0.042 0.000 1.030 183 E CA -0.231 56.136 56.400 -0.056 0.000 0.869 183 E CB 0.214 29.888 29.700 -0.044 0.000 0.857 183 E HN 0.178 nan 8.360 nan 0.000 0.505 184 S N 1.268 116.958 115.700 -0.017 0.000 2.466 184 S HA -0.054 4.416 4.470 -0.000 0.000 0.286 184 S C 1.003 175.622 174.600 0.032 0.000 1.221 184 S CA -0.305 57.917 58.200 0.038 0.000 1.091 184 S CB 0.899 64.181 63.200 0.137 0.000 0.956 184 S HN 0.095 nan 8.310 nan 0.000 0.501 185 Q N 4.695 124.482 119.800 -0.023 0.000 2.112 185 Q HA -0.145 4.195 4.340 -0.000 0.000 0.206 185 Q C 1.663 177.584 176.000 -0.131 0.000 0.987 185 Q CA 2.073 57.825 55.803 -0.086 0.000 0.858 185 Q CB -0.570 28.124 28.738 -0.073 0.000 0.905 185 Q HN 0.812 nan 8.270 nan 0.000 0.420 186 L N -0.306 120.862 121.223 -0.093 0.000 2.042 186 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 186 L C 1.722 178.390 176.870 -0.337 0.000 1.076 186 L CA 2.161 56.870 54.840 -0.218 0.000 0.749 186 L CB -0.580 41.379 42.059 -0.165 0.000 0.893 186 L HN 0.389 nan 8.230 nan 0.000 0.432 187 H N -1.608 117.374 119.070 -0.146 0.000 2.529 187 H HA 0.093 4.649 4.556 -0.000 0.000 0.277 187 H C 2.226 177.536 175.328 -0.030 0.000 0.999 187 H CA 0.821 56.813 56.048 -0.093 0.000 1.256 187 H CB 0.060 29.814 29.762 -0.014 0.000 1.402 187 H HN 0.278 nan 8.280 nan 0.000 0.566 188 R N 0.417 120.931 120.500 0.023 0.000 2.075 188 R HA -0.044 4.296 4.340 -0.000 0.000 0.226 188 R C 1.791 178.004 176.300 -0.146 0.000 1.114 188 R CA 1.158 57.260 56.100 0.004 0.000 0.972 188 R CB 0.079 30.295 30.300 -0.139 0.000 0.869 188 R HN 0.473 nan 8.270 nan 0.000 0.437 189 E N 0.832 120.802 120.200 -0.382 0.000 2.072 189 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 189 E C 1.952 178.326 176.600 -0.378 0.000 0.985 189 E CA 0.936 57.056 56.400 -0.467 0.000 0.801 189 E CB -0.125 29.239 29.700 -0.561 0.000 0.750 189 E HN 0.114 nan 8.360 nan 0.000 0.452 190 L N 1.156 122.061 121.223 -0.529 0.000 2.046 190 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 190 L C 2.253 179.055 176.870 -0.113 0.000 1.077 190 L CA 2.010 56.613 54.840 -0.395 0.000 0.747 190 L CB -0.487 41.344 42.059 -0.379 0.000 0.896 190 L HN 0.034 nan 8.230 nan 0.000 0.432 191 A N -0.737 122.055 122.820 -0.048 0.000 1.933 191 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 191 A C 2.410 180.019 177.584 0.041 0.000 1.175 191 A CA 1.678 53.715 52.037 -0.000 0.000 0.628 191 A CB -1.148 17.926 19.000 0.122 0.000 0.814 191 A HN 0.682 nan 8.150 nan 0.000 0.444 192 S N -1.136 114.634 115.700 0.116 0.000 2.547 192 S HA 0.172 4.642 4.470 -0.000 0.000 0.235 192 S C 1.294 175.968 174.600 0.125 0.000 0.980 192 S CA 1.085 59.388 58.200 0.173 0.000 0.941 192 S CB -0.319 63.097 63.200 0.361 0.000 0.763 192 S HN 0.768 nan 8.310 nan 0.000 0.532 193 G N 0.282 109.136 108.800 0.089 0.000 3.528 193 G HA2 0.437 4.397 3.960 -0.000 0.000 0.266 193 G HA3 0.437 4.397 3.960 -0.000 0.000 0.266 193 G C -0.003 174.855 174.900 -0.070 0.000 1.004 193 G CA -0.490 44.647 45.100 0.062 0.000 0.853 193 G HN 0.412 nan 8.290 nan 0.000 0.501 194 L N 1.105 122.210 121.223 -0.196 0.000 2.375 194 L HA 0.275 4.615 4.340 -0.000 0.000 0.271 194 L C 0.892 177.422 176.870 -0.568 0.000 1.107 194 L CA -0.457 54.079 54.840 -0.507 0.000 0.806 194 L CB 1.720 43.311 42.059 -0.780 0.000 1.146 194 L HN -0.037 nan 8.230 nan 0.000 0.447 195 S N 2.414 117.713 115.700 -0.669 0.000 2.763 195 S HA 0.260 4.730 4.470 -0.000 0.000 0.237 195 S C -0.493 174.016 174.600 -0.151 0.000 0.966 195 S CA -0.189 57.831 58.200 -0.300 0.000 1.017 195 S CB -0.835 62.318 63.200 -0.078 0.000 0.780 195 S HN 0.449 nan 8.310 nan 0.000 0.476 196 F N -2.338 117.669 119.950 0.095 0.000 2.741 196 F HA 0.641 5.169 4.527 0.000 0.000 0.313 196 F C -3.546 172.367 175.800 0.189 0.000 1.153 196 F CA -3.350 54.737 58.000 0.146 0.000 0.931 196 F CB -0.154 38.913 39.000 0.111 0.000 1.335 196 F HN -0.330 nan 8.300 nan 0.000 0.460 197 P HA 0.329 nan 4.420 nan 0.000 0.268 197 P C -1.039 176.568 177.300 0.512 0.000 1.205 197 P CA -0.173 63.268 63.100 0.569 0.000 0.771 197 P CB 1.130 33.199 31.700 0.614 0.000 0.858 198 V N 3.175 123.228 119.914 0.231 0.000 2.487 198 V HA 0.620 4.740 4.120 -0.000 0.000 0.298 198 V C 0.606 176.355 176.094 -0.574 0.000 1.028 198 V CA -0.506 61.695 62.300 -0.165 0.000 0.860 198 V CB 1.882 33.516 31.823 -0.314 0.000 0.991 198 V HN 0.696 nan 8.190 nan 0.000 0.427 199 G N 3.335 111.748 108.800 -0.646 0.000 2.335 199 G HA2 0.629 4.589 3.960 -0.000 0.000 0.316 199 G HA3 0.629 4.589 3.960 -0.000 0.000 0.316 199 G C -1.151 173.425 174.900 -0.539 0.000 1.129 199 G CA -0.249 44.300 45.100 -0.918 0.000 0.899 199 G HN 0.408 nan 8.290 nan 0.000 0.448 200 F N 1.972 121.782 119.950 -0.233 0.000 2.385 200 F HA 0.365 4.892 4.527 0.000 0.000 0.360 200 F C 1.017 176.794 175.800 -0.038 0.000 1.122 200 F CA -0.612 57.329 58.000 -0.098 0.000 1.090 200 F CB 1.789 40.749 39.000 -0.067 0.000 1.150 200 F HN 0.181 nan 8.300 nan 0.000 0.472 201 K N 3.622 124.109 120.400 0.145 0.000 2.202 201 K HA 0.138 4.458 4.320 -0.000 0.000 0.264 201 K C 0.353 177.016 176.600 0.106 0.000 1.010 201 K CA -0.621 55.733 56.287 0.111 0.000 0.940 201 K CB 0.627 33.165 32.500 0.063 0.000 0.983 201 K HN 0.694 nan 8.250 nan 0.000 0.475 202 N N 0.138 118.894 118.700 0.092 0.000 2.354 202 N HA 0.004 4.744 4.740 -0.000 0.000 0.246 202 N C 0.311 175.849 175.510 0.048 0.000 1.285 202 N CA -0.478 52.613 53.050 0.069 0.000 0.925 202 N CB 0.293 38.821 38.487 0.070 0.000 1.174 202 N HN 0.535 nan 8.380 nan 0.000 0.478 203 G N -0.855 107.964 108.800 0.031 0.000 2.630 203 G HA2 0.025 3.985 3.960 -0.000 0.000 0.236 203 G HA3 0.025 3.985 3.960 -0.000 0.000 0.236 203 G C 1.220 176.134 174.900 0.024 0.000 1.248 203 G CA 0.118 45.230 45.100 0.019 0.000 0.844 203 G HN 0.733 nan 8.290 nan 0.000 0.588 204 T N -1.514 113.050 114.554 0.017 0.000 3.051 204 T HA -0.108 4.242 4.350 -0.000 0.000 0.269 204 T C 1.304 176.018 174.700 0.024 0.000 1.127 204 T CA 1.312 63.425 62.100 0.022 0.000 1.107 204 T CB -0.044 68.833 68.868 0.015 0.000 0.898 204 T HN 0.592 nan 8.240 nan 0.000 0.517 205 D N 0.679 121.090 120.400 0.019 0.000 2.325 205 D HA 0.253 4.893 4.640 -0.000 0.000 0.225 205 D C 1.591 177.903 176.300 0.021 0.000 1.096 205 D CA 0.274 54.285 54.000 0.017 0.000 0.844 205 D CB -0.693 40.114 40.800 0.011 0.000 0.925 205 D HN 0.490 nan 8.370 nan 0.000 0.513 206 G N 0.054 108.872 108.800 0.028 0.000 2.179 206 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.260 206 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.260 206 G C 0.464 175.381 174.900 0.029 0.000 0.977 206 G CA 0.568 45.687 45.100 0.032 0.000 0.641 206 G HN 0.594 nan 8.290 nan 0.000 0.533 207 T N -0.005 114.563 114.554 0.023 0.000 2.899 207 T HA 0.672 5.022 4.350 -0.000 0.000 0.284 207 T C 1.569 176.285 174.700 0.026 0.000 1.004 207 T CA -0.235 61.877 62.100 0.021 0.000 1.043 207 T CB 1.822 70.697 68.868 0.012 0.000 1.013 207 T HN 0.177 nan 8.240 nan 0.000 0.518 208 L N 0.594 121.833 121.223 0.027 0.000 2.556 208 L HA 0.144 4.484 4.340 -0.000 0.000 0.226 208 L C 1.859 178.740 176.870 0.017 0.000 1.089 208 L CA -0.040 54.820 54.840 0.033 0.000 0.864 208 L CB -0.593 41.493 42.059 0.045 0.000 1.067 208 L HN 0.511 nan 8.230 nan 0.000 0.477 209 N N 1.370 120.075 118.700 0.007 0.000 2.060 209 N HA -0.213 4.527 4.740 -0.000 0.000 0.195 209 N C 1.952 177.447 175.510 -0.025 0.000 1.028 209 N CA 1.941 54.988 53.050 -0.005 0.000 0.861 209 N CB -0.761 37.722 38.487 -0.007 0.000 1.029 209 N HN 0.313 nan 8.380 nan 0.000 0.428 210 V N -1.925 117.972 119.914 -0.028 0.000 2.407 210 V HA -0.061 4.059 4.120 -0.000 0.000 0.248 210 V C 2.081 178.119 176.094 -0.094 0.000 1.055 210 V CA 1.811 64.077 62.300 -0.056 0.000 1.049 210 V CB -1.246 30.552 31.823 -0.040 0.000 0.662 210 V HN 0.317 nan 8.190 nan 0.000 0.455 211 A N 0.021 122.812 122.820 -0.049 0.000 1.970 211 A HA 0.040 4.360 4.320 -0.000 0.000 0.216 211 A C 2.329 179.861 177.584 -0.087 0.000 1.170 211 A CA 1.659 53.665 52.037 -0.051 0.000 0.645 211 A CB -0.599 18.439 19.000 0.064 0.000 0.816 211 A HN 0.419 nan 8.150 nan 0.000 0.447 212 V N 0.747 120.638 119.914 -0.039 0.000 2.358 212 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 212 V C 2.047 178.099 176.094 -0.070 0.000 1.047 212 V CA 2.188 64.475 62.300 -0.020 0.000 1.035 212 V CB -0.693 31.135 31.823 0.008 0.000 0.658 212 V HN 0.508 nan 8.190 nan 0.000 0.452 213 D N 0.583 120.925 120.400 -0.097 0.000 2.144 213 D HA -0.122 4.518 4.640 -0.000 0.000 0.199 213 D C 2.223 178.399 176.300 -0.206 0.000 0.984 213 D CA 1.548 55.480 54.000 -0.113 0.000 0.834 213 D CB -0.287 40.453 40.800 -0.100 0.000 0.955 213 D HN 0.447 nan 8.370 nan 0.000 0.465 214 A N 0.708 123.303 122.820 -0.376 0.000 1.883 214 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 214 A C 2.580 179.760 177.584 -0.673 0.000 1.186 214 A CA 1.434 53.012 52.037 -0.765 0.000 0.624 214 A CB -1.026 17.070 19.000 -1.508 0.000 0.822 214 A HN 0.349 nan 8.150 nan 0.000 0.444 215 C N -0.688 118.363 119.300 -0.414 0.000 2.429 215 C HA -0.122 4.338 4.460 -0.000 0.000 0.277 215 C C 2.946 177.962 174.990 0.044 0.000 1.262 215 C CA 1.124 60.125 59.018 -0.027 0.000 1.733 215 C CB -1.214 26.587 27.740 0.101 0.000 2.010 215 C HN 0.615 nan 8.230 nan 0.000 0.483 216 Q N 0.867 120.674 119.800 0.013 0.000 2.050 216 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 216 Q C 2.571 178.660 176.000 0.148 0.000 0.980 216 Q CA 2.003 57.857 55.803 0.085 0.000 0.840 216 Q CB -0.779 27.985 28.738 0.044 0.000 0.898 216 Q HN 0.740 nan 8.270 nan 0.000 0.424 217 A N 1.393 124.239 122.820 0.045 0.000 1.877 217 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 217 A C 2.334 180.096 177.584 0.296 0.000 1.186 217 A CA 1.851 53.950 52.037 0.103 0.000 0.620 217 A CB -0.726 18.263 19.000 -0.017 0.000 0.822 217 A HN 0.382 nan 8.150 nan 0.000 0.443 218 A N -0.547 122.386 122.820 0.188 0.000 2.178 218 A HA 0.254 4.574 4.320 -0.000 0.000 0.218 218 A C 2.207 179.942 177.584 0.251 0.000 1.157 218 A CA 1.639 53.833 52.037 0.262 0.000 0.689 218 A CB -0.656 18.541 19.000 0.327 0.000 0.787 218 A HN 1.002 nan 8.150 nan 0.000 0.465 219 A N -1.098 121.864 122.820 0.236 0.000 2.072 219 A HA 0.196 4.516 4.320 -0.000 0.000 0.216 219 A C 0.967 178.587 177.584 0.060 0.000 1.156 219 A CA 0.404 52.522 52.037 0.136 0.000 0.701 219 A CB -0.336 18.726 19.000 0.104 0.000 0.816 219 A HN 0.597 nan 8.150 nan 0.000 0.458 220 H N -0.808 118.271 119.070 0.016 0.000 2.505 220 H HA 0.480 5.036 4.556 -0.000 0.000 0.358 220 H C 0.455 175.655 175.328 -0.212 0.000 1.304 220 H CA 0.197 56.173 56.048 -0.120 0.000 1.393 220 H CB 0.707 30.345 29.762 -0.208 0.000 1.591 220 H HN 0.154 nan 8.280 nan 0.000 0.595 221 S N 0.778 116.398 115.700 -0.133 0.000 2.537 221 S HA 0.229 4.699 4.470 -0.000 0.000 0.275 221 S C -0.917 173.503 174.600 -0.300 0.000 1.272 221 S CA -0.559 57.573 58.200 -0.113 0.000 1.050 221 S CB -0.020 63.150 63.200 -0.051 0.000 0.961 221 S HN 0.527 nan 8.310 nan 0.000 0.496 222 H N 2.422 121.611 119.070 0.198 0.000 2.797 222 H HA 0.368 4.924 4.556 -0.000 0.000 0.372 222 H C -0.879 174.671 175.328 0.369 0.000 1.168 222 H CA -0.588 55.608 56.048 0.247 0.000 1.163 222 H CB 1.467 31.386 29.762 0.262 0.000 1.778 222 H HN 0.728 nan 8.280 nan 0.000 0.551 223 H N 2.094 121.330 119.070 0.276 0.000 2.792 223 H HA 0.196 4.752 4.556 0.000 0.000 0.298 223 H C -0.739 174.709 175.328 0.200 0.000 1.042 223 H CA -0.395 55.731 56.048 0.131 0.000 1.300 223 H CB 0.684 30.486 29.762 0.066 0.000 1.431 223 H HN 0.386 nan 8.280 nan 0.000 0.496 224 F N 0.648 120.640 119.950 0.069 0.000 2.740 224 F HA 0.649 5.176 4.527 -0.000 0.000 0.357 224 F C -1.042 174.745 175.800 -0.021 0.000 1.141 224 F CA -1.551 56.464 58.000 0.025 0.000 1.044 224 F CB 1.354 40.360 39.000 0.010 0.000 1.430 224 F HN 0.069 nan 8.300 nan 0.000 0.518 225 M N 2.003 121.747 119.600 0.239 0.000 2.167 225 M HA 0.623 5.103 4.480 -0.000 0.000 0.333 225 M C -0.339 176.073 176.300 0.187 0.000 1.030 225 M CA -0.115 55.233 55.300 0.079 0.000 0.963 225 M CB 1.173 33.815 32.600 0.071 0.000 1.589 225 M HN 1.038 nan 8.290 nan 0.000 0.431 226 S N 2.189 117.912 115.700 0.039 0.000 2.806 226 S HA 0.883 5.353 4.470 -0.000 0.000 0.306 226 S C -0.597 174.010 174.600 0.012 0.000 1.167 226 S CA -0.802 57.460 58.200 0.103 0.000 0.847 226 S CB 1.259 64.565 63.200 0.177 0.000 1.216 226 S HN 0.642 nan 8.310 nan 0.000 0.532 227 V N 0.268 120.192 119.914 0.018 0.000 2.732 227 V HA 0.888 5.008 4.120 -0.000 0.000 0.310 227 V C 0.411 176.478 176.094 -0.045 0.000 1.053 227 V CA 0.257 62.552 62.300 -0.008 0.000 0.957 227 V CB 0.770 32.603 31.823 0.016 0.000 1.018 227 V HN 1.277 nan 8.190 nan 0.000 0.452 228 T N 1.321 115.846 114.554 -0.047 0.000 2.732 228 T HA 0.334 4.684 4.350 -0.000 0.000 0.287 228 T C 0.962 175.597 174.700 -0.109 0.000 0.993 228 T CA -0.347 61.715 62.100 -0.065 0.000 0.966 228 T CB 0.476 69.331 68.868 -0.022 0.000 1.047 228 T HN 0.703 nan 8.240 nan 0.000 0.527 229 K N -0.127 120.182 120.400 -0.151 0.000 2.280 229 K HA -0.096 4.224 4.320 -0.000 0.000 0.202 229 K C 1.531 177.940 176.600 -0.319 0.000 1.047 229 K CA 1.123 57.249 56.287 -0.268 0.000 0.942 229 K CB -0.366 31.955 32.500 -0.298 0.000 0.739 229 K HN 0.613 nan 8.250 nan 0.000 0.457 230 H N -0.537 118.483 119.070 -0.084 0.000 2.524 230 H HA 0.109 4.665 4.556 -0.000 0.000 0.280 230 H C 0.887 176.188 175.328 -0.044 0.000 1.018 230 H CA 0.676 56.689 56.048 -0.058 0.000 1.165 230 H CB 0.346 30.081 29.762 -0.044 0.000 1.411 230 H HN 0.377 nan 8.280 nan 0.000 0.569 231 G N 0.986 109.800 108.800 0.023 0.000 2.143 231 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.248 231 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.248 231 G C 0.149 175.071 174.900 0.036 0.000 0.991 231 G CA 0.510 45.631 45.100 0.034 0.000 0.689 231 G HN 0.238 nan 8.290 nan 0.000 0.522 232 V N 0.274 120.206 119.914 0.029 0.000 2.630 232 V HA 0.830 4.950 4.120 -0.000 0.000 0.305 232 V C 0.871 176.964 176.094 -0.001 0.000 1.046 232 V CA -0.567 61.740 62.300 0.013 0.000 0.934 232 V CB 1.736 33.565 31.823 0.008 0.000 1.003 232 V HN 1.118 nan 8.190 nan 0.000 0.451 233 A N 2.859 125.676 122.820 -0.005 0.000 2.440 233 A HA 0.796 5.116 4.320 -0.000 0.000 0.251 233 A C 0.253 177.819 177.584 -0.031 0.000 1.089 233 A CA 0.452 52.483 52.037 -0.011 0.000 0.779 233 A CB 0.191 19.189 19.000 -0.003 0.000 1.022 233 A HN 1.624 nan 8.150 nan 0.000 0.492 234 A N 2.006 124.794 122.820 -0.053 0.000 2.609 234 A HA 0.664 4.984 4.320 -0.000 0.000 0.291 234 A C -0.706 176.798 177.584 -0.133 0.000 1.096 234 A CA -0.633 51.354 52.037 -0.084 0.000 0.684 234 A CB 0.675 19.621 19.000 -0.091 0.000 1.282 234 A HN 0.750 nan 8.150 nan 0.000 0.412 235 I N 2.281 122.755 120.570 -0.159 0.000 2.347 235 I HA 0.213 4.383 4.170 -0.000 0.000 0.294 235 I C 0.158 176.056 176.117 -0.364 0.000 1.090 235 I CA 0.168 61.328 61.300 -0.233 0.000 1.314 235 I CB 0.815 38.694 38.000 -0.202 0.000 1.423 235 I HN 0.560 nan 8.210 nan 0.000 0.503 236 T N 4.423 118.664 114.554 -0.520 0.000 2.909 236 T HA 0.310 4.660 4.350 -0.000 0.000 0.289 236 T C 0.204 174.535 174.700 -0.615 0.000 1.005 236 T CA -0.284 61.435 62.100 -0.635 0.000 1.084 236 T CB 1.082 69.326 68.868 -1.041 0.000 0.975 236 T HN 0.483 nan 8.240 nan 0.000 0.509 237 T N 2.723 117.040 114.554 -0.395 0.000 2.890 237 T HA 0.495 4.845 4.350 -0.000 0.000 0.295 237 T C 0.319 175.003 174.700 -0.027 0.000 0.993 237 T CA -0.903 61.094 62.100 -0.170 0.000 0.979 237 T CB 1.077 69.879 68.868 -0.109 0.000 0.967 237 T HN 0.774 nan 8.240 nan 0.000 0.441 238 T N 0.207 114.820 114.554 0.099 0.000 2.918 238 T HA 0.451 4.801 4.350 -0.000 0.000 0.283 238 T C 1.136 175.882 174.700 0.076 0.000 1.001 238 T CA -0.888 61.279 62.100 0.112 0.000 1.041 238 T CB 1.936 70.947 68.868 0.237 0.000 1.028 238 T HN 0.518 nan 8.240 nan 0.000 0.511 239 K N 0.451 120.876 120.400 0.042 0.000 2.262 239 K HA 0.342 4.662 4.320 -0.000 0.000 0.200 239 K C 0.785 177.386 176.600 0.001 0.000 1.049 239 K CA 0.620 56.913 56.287 0.009 0.000 0.979 239 K CB -0.445 32.048 32.500 -0.011 0.000 0.773 239 K HN 1.159 nan 8.250 nan 0.000 0.474 240 G N 1.050 109.868 108.800 0.031 0.000 2.770 240 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.686 240 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.686 240 G C -1.703 173.200 174.900 0.004 0.000 1.180 240 G CA -0.734 44.387 45.100 0.034 0.000 0.767 240 G HN 0.249 nan 8.290 nan 0.000 0.646 241 N N 0.944 119.665 118.700 0.035 0.000 2.446 241 N HA 0.360 5.100 4.740 -0.000 0.000 0.265 241 N C 1.129 176.643 175.510 0.007 0.000 0.975 241 N CA -0.330 52.715 53.050 -0.009 0.000 0.928 241 N CB 1.445 39.954 38.487 0.037 0.000 1.160 241 N HN 0.720 nan 8.380 nan 0.000 0.495 242 E N 2.790 122.926 120.200 -0.107 0.000 2.474 242 E HA -0.022 4.328 4.350 -0.000 0.000 0.195 242 E C -0.458 176.250 176.600 0.180 0.000 1.039 242 E CA 0.394 56.792 56.400 -0.004 0.000 0.881 242 E CB -0.429 29.247 29.700 -0.039 0.000 0.970 242 E HN 0.651 nan 8.360 nan 0.000 0.486 243 H N 0.107 119.273 119.070 0.161 0.000 2.533 243 H HA 0.337 4.893 4.556 0.000 0.000 0.281 243 H C -0.639 174.881 175.328 0.319 0.000 1.238 243 H CA -0.807 55.376 56.048 0.225 0.000 1.024 243 H CB 0.083 29.969 29.762 0.208 0.000 1.604 243 H HN 0.071 nan 8.280 nan 0.000 0.531 244 C N 2.131 121.670 119.300 0.399 0.000 2.303 244 C HA 0.435 4.895 4.460 -0.000 0.000 0.326 244 C C -0.034 175.206 174.990 0.417 0.000 1.285 244 C CA -0.838 58.385 59.018 0.342 0.000 1.675 244 C CB -1.123 26.845 27.740 0.379 0.000 2.289 244 C HN 0.560 nan 8.230 nan 0.000 0.512 245 F N 1.189 121.299 119.950 0.266 0.000 2.654 245 F HA 0.891 5.418 4.527 -0.000 0.000 0.334 245 F C -0.650 175.297 175.800 0.245 0.000 1.078 245 F CA -1.474 56.654 58.000 0.214 0.000 0.986 245 F CB 0.204 39.292 39.000 0.147 0.000 1.362 245 F HN 0.194 nan 8.300 nan 0.000 0.498 246 V N 2.249 122.400 119.914 0.395 0.000 2.539 246 V HA 0.426 4.546 4.120 -0.000 0.000 0.292 246 V C -0.058 176.222 176.094 0.310 0.000 1.045 246 V CA -0.682 61.779 62.300 0.269 0.000 0.945 246 V CB 1.523 33.468 31.823 0.205 0.000 0.993 246 V HN 0.600 nan 8.190 nan 0.000 0.464 247 I N 5.206 125.909 120.570 0.222 0.000 2.406 247 I HA 0.407 4.577 4.170 -0.000 0.000 0.290 247 I C -0.618 175.603 176.117 0.173 0.000 0.999 247 I CA -0.476 60.956 61.300 0.221 0.000 1.124 247 I CB 1.697 39.814 38.000 0.196 0.000 1.289 247 I HN 0.331 nan 8.210 nan 0.000 0.441 248 L N 7.135 128.462 121.223 0.173 0.000 2.265 248 L HA 0.405 4.745 4.340 -0.000 0.000 0.288 248 L C 0.367 177.344 176.870 0.179 0.000 1.058 248 L CA -0.417 54.519 54.840 0.161 0.000 0.809 248 L CB 0.610 42.767 42.059 0.163 0.000 1.179 248 L HN 0.685 nan 8.230 nan 0.000 0.429 249 R N 1.329 121.927 120.500 0.163 0.000 2.592 249 R HA 0.514 4.854 4.340 -0.000 0.000 0.439 249 R C 0.260 176.665 176.300 0.176 0.000 0.995 249 R CA -0.122 56.090 56.100 0.186 0.000 1.141 249 R CB 0.225 30.623 30.300 0.162 0.000 1.495 249 R HN 0.649 nan 8.270 nan 0.000 0.579 250 G N -0.828 108.063 108.800 0.151 0.000 2.681 250 G HA2 0.275 4.235 3.960 -0.000 0.000 0.220 250 G HA3 0.275 4.235 3.960 -0.000 0.000 0.220 250 G C 0.143 175.096 174.900 0.090 0.000 1.353 250 G CA -0.167 45.007 45.100 0.123 0.000 0.872 250 G HN 1.188 nan 8.290 nan 0.000 0.557 251 G N -2.304 106.540 108.800 0.073 0.000 2.339 251 G HA2 0.522 4.482 3.960 -0.000 0.000 0.275 251 G HA3 0.522 4.482 3.960 -0.000 0.000 0.275 251 G C 0.549 175.473 174.900 0.040 0.000 1.323 251 G CA 0.617 45.750 45.100 0.054 0.000 0.927 251 G HN 0.987 nan 8.290 nan 0.000 0.486 252 K N 0.240 120.658 120.400 0.030 0.000 2.009 252 K HA -0.084 4.236 4.320 -0.000 0.000 0.210 252 K C 2.330 178.940 176.600 0.016 0.000 1.049 252 K CA 1.852 58.152 56.287 0.021 0.000 0.929 252 K CB -0.466 32.044 32.500 0.016 0.000 0.714 252 K HN 0.540 nan 8.250 nan 0.000 0.440 253 K N 0.341 120.749 120.400 0.014 0.000 2.442 253 K HA -0.123 4.197 4.320 -0.000 0.000 0.199 253 K C 0.409 177.010 176.600 0.001 0.000 1.044 253 K CA 1.021 57.312 56.287 0.006 0.000 0.941 253 K CB -0.055 32.449 32.500 0.006 0.000 0.759 253 K HN 0.331 nan 8.250 nan 0.000 0.472 254 G N -0.301 108.504 108.800 0.008 0.000 2.434 254 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.671 254 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.671 254 G C -0.416 174.487 174.900 0.005 0.000 1.280 254 G CA -0.432 44.669 45.100 0.002 0.000 0.975 254 G HN 0.287 nan 8.290 nan 0.000 0.510 255 T N -1.565 112.982 114.554 -0.011 0.000 2.856 255 T HA 0.472 4.822 4.350 -0.000 0.000 0.306 255 T C 0.570 175.211 174.700 -0.099 0.000 1.062 255 T CA 0.587 62.682 62.100 -0.008 0.000 1.083 255 T CB 1.176 70.032 68.868 -0.021 0.000 0.984 255 T HN 1.963 nan 8.240 nan 0.000 0.542 256 N N 0.261 118.937 118.700 -0.040 0.000 2.664 256 N HA 0.147 4.887 4.740 -0.000 0.000 0.287 256 N C -0.501 175.028 175.510 0.032 0.000 1.869 256 N CA -0.937 52.084 53.050 -0.047 0.000 0.832 256 N CB -0.265 38.238 38.487 0.026 0.000 1.293 256 N HN 0.856 nan 8.380 nan 0.000 0.498 257 Y N -1.821 118.515 120.300 0.059 0.000 2.432 257 Y HA 0.393 4.943 4.550 -0.000 0.000 0.252 257 Y C -0.057 175.872 175.900 0.048 0.000 1.097 257 Y CA -1.132 57.010 58.100 0.070 0.000 1.250 257 Y CB -0.431 38.081 38.460 0.087 0.000 1.245 257 Y HN 0.085 nan 8.280 nan 0.000 0.522 258 D N 1.393 121.658 120.400 -0.225 0.000 2.352 258 D HA 0.276 4.916 4.640 -0.000 0.000 0.238 258 D C 1.714 178.021 176.300 0.011 0.000 1.286 258 D CA 0.356 54.314 54.000 -0.070 0.000 0.923 258 D CB 0.912 41.593 40.800 -0.199 0.000 1.146 258 D HN 0.223 nan 8.370 nan 0.000 0.471 259 A N 0.296 123.128 122.820 0.021 0.000 1.877 259 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 259 A C 1.979 179.568 177.584 0.009 0.000 1.186 259 A CA 1.658 53.710 52.037 0.025 0.000 0.620 259 A CB -0.796 18.218 19.000 0.023 0.000 0.822 259 A HN 0.630 nan 8.150 nan 0.000 0.443 260 K N 0.083 120.477 120.400 -0.010 0.000 2.063 260 K HA -0.119 4.201 4.320 -0.000 0.000 0.208 260 K C 2.345 178.938 176.600 -0.010 0.000 1.048 260 K CA 1.696 57.976 56.287 -0.013 0.000 0.928 260 K CB -0.238 32.247 32.500 -0.025 0.000 0.713 260 K HN 0.442 nan 8.250 nan 0.000 0.442 261 S N 0.659 116.345 115.700 -0.023 0.000 2.368 261 S HA -0.093 4.377 4.470 -0.000 0.000 0.224 261 S C 2.049 176.661 174.600 0.019 0.000 1.029 261 S CA 1.105 59.297 58.200 -0.012 0.000 0.988 261 S CB -0.156 63.020 63.200 -0.040 0.000 0.838 261 S HN 0.036 nan 8.310 nan 0.000 0.462 262 V N 1.800 121.733 119.914 0.032 0.000 2.720 262 V HA -0.137 3.983 4.120 -0.000 0.000 0.256 262 V C 2.374 178.491 176.094 0.039 0.000 1.082 262 V CA 1.477 63.807 62.300 0.050 0.000 1.101 262 V CB -1.120 30.740 31.823 0.062 0.000 0.693 262 V HN 0.533 nan 8.190 nan 0.000 0.479 263 A N -0.196 122.640 122.820 0.027 0.000 1.903 263 A HA -0.085 4.235 4.320 -0.000 0.000 0.213 263 A C 2.143 179.740 177.584 0.022 0.000 1.185 263 A CA 0.971 53.022 52.037 0.023 0.000 0.628 263 A CB -0.283 18.726 19.000 0.016 0.000 0.830 263 A HN 0.544 nan 8.150 nan 0.000 0.446 264 E N 0.355 120.566 120.200 0.018 0.000 2.160 264 E HA -0.142 4.208 4.350 -0.000 0.000 0.195 264 E C 2.216 178.832 176.600 0.026 0.000 0.991 264 E CA 0.903 57.314 56.400 0.018 0.000 0.810 264 E CB -0.300 29.408 29.700 0.013 0.000 0.742 264 E HN 0.614 nan 8.360 nan 0.000 0.466 265 A N 2.142 124.983 122.820 0.034 0.000 1.828 265 A HA -0.238 4.082 4.320 -0.000 0.000 0.215 265 A C 1.984 179.596 177.584 0.046 0.000 1.203 265 A CA 1.675 53.740 52.037 0.046 0.000 0.614 265 A CB -0.448 18.587 19.000 0.059 0.000 0.844 265 A HN 0.051 nan 8.150 nan 0.000 0.445 266 K N -0.079 120.348 120.400 0.044 0.000 2.173 266 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 266 K C 1.987 178.609 176.600 0.036 0.000 1.046 266 K CA 1.249 57.562 56.287 0.042 0.000 0.929 266 K CB -0.383 32.138 32.500 0.036 0.000 0.720 266 K HN 0.474 nan 8.250 nan 0.000 0.453 267 A N 0.864 123.703 122.820 0.030 0.000 2.119 267 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 267 A C 1.794 179.394 177.584 0.027 0.000 1.153 267 A CA 1.033 53.085 52.037 0.025 0.000 0.692 267 A CB -0.093 18.919 19.000 0.020 0.000 0.799 267 A HN 0.303 nan 8.150 nan 0.000 0.458 268 Q N -0.732 119.087 119.800 0.031 0.000 2.396 268 Q HA 0.257 4.597 4.340 -0.000 0.000 0.209 268 Q C -0.249 175.773 176.000 0.037 0.000 0.906 268 Q CA -0.250 55.572 55.803 0.031 0.000 0.927 268 Q CB 0.108 28.864 28.738 0.031 0.000 1.069 268 Q HN 0.581 nan 8.270 nan 0.000 0.523 269 L N 3.008 124.259 121.223 0.045 0.000 2.499 269 L HA 0.129 4.469 4.340 -0.000 0.000 0.273 269 L C -2.077 174.821 176.870 0.047 0.000 1.195 269 L CA -1.429 53.444 54.840 0.054 0.000 0.882 269 L CB -0.333 41.764 42.059 0.063 0.000 1.133 269 L HN -0.082 nan 8.230 nan 0.000 0.483 270 P HA 0.200 nan 4.420 nan 0.000 0.277 270 P C -0.636 176.692 177.300 0.047 0.000 1.271 270 P CA -0.598 62.529 63.100 0.044 0.000 0.795 270 P CB 0.586 32.314 31.700 0.047 0.000 1.101 271 A N 0.645 123.489 122.820 0.041 0.000 2.531 271 A HA 0.403 4.723 4.320 -0.000 0.000 0.236 271 A C 1.400 179.013 177.584 0.047 0.000 1.062 271 A CA 0.780 52.840 52.037 0.039 0.000 0.760 271 A CB -1.578 17.441 19.000 0.032 0.000 0.995 271 A HN 0.892 nan 8.150 nan 0.000 0.501 272 G N 1.701 110.531 108.800 0.049 0.000 2.162 272 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.260 272 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.260 272 G C 0.535 175.482 174.900 0.078 0.000 0.976 272 G CA 0.456 45.591 45.100 0.058 0.000 0.655 272 G HN 1.193 nan 8.290 nan 0.000 0.533 273 S N 0.640 116.388 115.700 0.080 0.000 2.584 273 S HA 0.432 4.902 4.470 -0.000 0.000 0.270 273 S C 0.808 175.472 174.600 0.107 0.000 1.346 273 S CA -0.230 58.032 58.200 0.104 0.000 1.018 273 S CB 0.741 63.998 63.200 0.096 0.000 0.899 273 S HN 0.500 nan 8.310 nan 0.000 0.542 274 N N 0.170 118.957 118.700 0.144 0.000 2.566 274 N HA 0.409 5.149 4.740 -0.000 0.000 0.299 274 N C 0.300 175.860 175.510 0.083 0.000 1.277 274 N CA -0.433 52.686 53.050 0.115 0.000 0.965 274 N CB 0.134 38.720 38.487 0.166 0.000 1.142 274 N HN 0.672 nan 8.380 nan 0.000 0.596 275 G N 0.263 109.062 108.800 -0.000 0.000 2.380 275 G HA2 0.382 4.342 3.960 -0.000 0.000 0.262 275 G HA3 0.382 4.342 3.960 -0.000 0.000 0.262 275 G C 0.289 175.177 174.900 -0.020 0.000 1.243 275 G CA -0.379 44.702 45.100 -0.032 0.000 0.865 275 G HN 0.347 nan 8.290 nan 0.000 0.513 276 L N 1.397 122.650 121.223 0.049 0.000 2.506 276 L HA 0.198 4.538 4.340 -0.000 0.000 0.281 276 L C 0.768 177.677 176.870 0.065 0.000 1.228 276 L CA 0.269 55.177 54.840 0.112 0.000 0.850 276 L CB 0.669 42.789 42.059 0.103 0.000 1.110 276 L HN 0.491 nan 8.230 nan 0.000 0.496 277 M N 3.401 123.104 119.600 0.172 0.000 2.598 277 M HA 0.602 5.082 4.480 -0.000 0.000 0.317 277 M C -1.282 175.098 176.300 0.135 0.000 1.179 277 M CA -0.414 54.956 55.300 0.116 0.000 0.936 277 M CB 1.913 34.672 32.600 0.266 0.000 1.713 277 M HN 0.412 nan 8.290 nan 0.000 0.460 278 I N 2.529 123.142 120.570 0.070 0.000 2.466 278 I HA 0.280 4.450 4.170 -0.000 0.000 0.289 278 I C -1.095 175.057 176.117 0.058 0.000 1.026 278 I CA -0.812 60.556 61.300 0.114 0.000 1.078 278 I CB 1.905 40.011 38.000 0.177 0.000 1.249 278 I HN 0.590 nan 8.210 nan 0.000 0.429 279 D N 5.207 125.697 120.400 0.150 0.000 2.295 279 D HA 0.111 4.751 4.640 -0.000 0.000 0.248 279 D C 0.002 176.454 176.300 0.253 0.000 1.154 279 D CA 0.059 54.157 54.000 0.162 0.000 0.857 279 D CB 0.771 41.716 40.800 0.242 0.000 1.117 279 D HN 0.252 nan 8.370 nan 0.000 0.468 280 Y N 1.765 122.081 120.300 0.028 0.000 2.496 280 Y HA 0.178 4.728 4.550 -0.000 0.000 0.313 280 Y C 1.060 176.935 175.900 -0.042 0.000 1.184 280 Y CA -0.370 57.702 58.100 -0.046 0.000 1.275 280 Y CB -0.512 37.910 38.460 -0.064 0.000 1.103 280 Y HN 0.204 nan 8.280 nan 0.000 0.513 281 S N -2.388 113.396 115.700 0.139 0.000 2.973 281 S HA 0.556 5.026 4.470 -0.000 0.000 0.317 281 S C -0.474 174.129 174.600 0.005 0.000 1.196 281 S CA 0.043 58.219 58.200 -0.041 0.000 0.894 281 S CB 0.474 63.488 63.200 -0.309 0.000 1.292 281 S HN 0.471 nan 8.310 nan 0.000 0.614 282 H N -0.380 118.739 119.070 0.082 0.000 1.452 282 H HA -0.218 4.338 4.556 0.000 0.000 0.090 282 H C 1.441 176.819 175.328 0.082 0.000 0.973 282 H CA 1.502 57.595 56.048 0.075 0.000 1.901 282 H CB -1.566 28.238 29.762 0.070 0.000 2.257 282 H HN 0.840 nan 8.280 nan 0.000 0.961 283 G N -0.209 108.732 108.800 0.236 0.000 2.527 283 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.219 283 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.219 283 G C 1.223 176.216 174.900 0.155 0.000 1.117 283 G CA 1.323 46.516 45.100 0.155 0.000 0.759 283 G HN 0.495 nan 8.290 nan 0.000 0.556 284 N N 0.058 118.871 118.700 0.189 0.000 2.409 284 N HA 0.015 4.755 4.740 -0.000 0.000 0.174 284 N C 1.960 177.572 175.510 0.171 0.000 1.037 284 N CA 0.400 53.593 53.050 0.238 0.000 0.898 284 N CB 0.238 38.899 38.487 0.291 0.000 1.010 284 N HN 0.114 nan 8.380 nan 0.000 0.445 285 S N 0.934 116.691 115.700 0.095 0.000 2.593 285 S HA 0.027 4.497 4.470 -0.000 0.000 0.217 285 S C 0.286 174.911 174.600 0.041 0.000 0.966 285 S CA -0.308 57.916 58.200 0.039 0.000 0.914 285 S CB -0.289 62.918 63.200 0.012 0.000 0.776 285 S HN 0.294 nan 8.310 nan 0.000 0.523 286 N N 2.253 120.995 118.700 0.071 0.000 2.666 286 N HA -0.187 4.553 4.740 -0.000 0.000 0.274 286 N C -0.497 175.032 175.510 0.031 0.000 1.043 286 N CA 0.587 53.670 53.050 0.056 0.000 0.782 286 N CB -0.711 37.808 38.487 0.053 0.000 0.912 286 N HN 0.208 nan 8.380 nan 0.000 0.556 287 K N 0.373 120.796 120.400 0.038 0.000 3.156 287 K HA -0.201 4.119 4.320 -0.000 0.000 0.266 287 K C -1.272 175.333 176.600 0.010 0.000 0.966 287 K CA 1.375 57.681 56.287 0.031 0.000 0.719 287 K CB -0.921 31.596 32.500 0.028 0.000 1.333 287 K HN 0.638 nan 8.250 nan 0.000 0.468 288 D N -0.396 120.003 120.400 -0.002 0.000 2.301 288 D HA 0.024 4.664 4.640 -0.000 0.000 0.203 288 D C 0.669 176.915 176.300 -0.090 0.000 1.300 288 D CA -0.301 53.653 54.000 -0.076 0.000 0.899 288 D CB -0.004 40.720 40.800 -0.126 0.000 1.597 288 D HN -0.043 nan 8.370 nan 0.000 0.538 289 F N 4.215 124.144 119.950 -0.035 0.000 2.250 289 F HA -0.074 4.453 4.527 -0.000 0.000 0.301 289 F C 2.165 177.942 175.800 -0.038 0.000 1.077 289 F CA 1.095 59.069 58.000 -0.043 0.000 1.348 289 F CB -0.543 38.433 39.000 -0.039 0.000 1.040 289 F HN 0.292 nan 8.300 nan 0.000 0.509 290 R N 0.827 120.924 120.500 -0.671 0.000 2.241 290 R HA -0.129 4.211 4.340 -0.000 0.000 0.224 290 R C 0.980 177.182 176.300 -0.163 0.000 1.101 290 R CA 1.567 57.438 56.100 -0.382 0.000 0.995 290 R CB -1.062 28.942 30.300 -0.493 0.000 0.870 290 R HN 0.309 nan 8.270 nan 0.000 0.463 291 N N 1.223 119.836 118.700 -0.144 0.000 2.494 291 N HA -0.090 4.650 4.740 -0.000 0.000 0.182 291 N C 1.318 176.749 175.510 -0.131 0.000 1.076 291 N CA 0.695 53.678 53.050 -0.112 0.000 0.908 291 N CB -0.005 38.435 38.487 -0.079 0.000 0.967 291 N HN 0.498 nan 8.380 nan 0.000 0.449 292 Q N 0.652 120.407 119.800 -0.076 0.000 2.014 292 Q HA -0.122 4.218 4.340 -0.000 0.000 0.207 292 Q C -0.677 175.183 176.000 -0.234 0.000 0.993 292 Q CA 1.537 57.279 55.803 -0.100 0.000 0.850 292 Q CB -1.196 27.571 28.738 0.048 0.000 0.916 292 Q HN 0.302 nan 8.270 nan 0.000 0.417 293 P HA -0.184 nan 4.420 nan 0.000 0.220 293 P C 0.870 178.031 177.300 -0.232 0.000 1.144 293 P CA 1.275 64.275 63.100 -0.167 0.000 0.800 293 P CB -0.032 31.617 31.700 -0.085 0.000 0.772 294 K N -0.238 120.026 120.400 -0.227 0.000 2.007 294 K HA -0.081 4.239 4.320 -0.000 0.000 0.206 294 K C 1.789 178.187 176.600 -0.338 0.000 1.047 294 K CA 1.217 57.378 56.287 -0.211 0.000 0.937 294 K CB -0.517 31.896 32.500 -0.145 0.000 0.718 294 K HN -0.088 nan 8.250 nan 0.000 0.438 295 V N 2.010 121.589 119.914 -0.557 0.000 2.469 295 V HA -0.251 3.869 4.120 -0.000 0.000 0.251 295 V C 2.077 177.659 176.094 -0.854 0.000 1.064 295 V CA 1.990 63.719 62.300 -0.952 0.000 1.066 295 V CB -0.822 30.294 31.823 -1.178 0.000 0.667 295 V HN 0.455 nan 8.190 nan 0.000 0.461 296 N N 0.596 118.741 118.700 -0.925 0.000 2.149 296 N HA -0.195 4.545 4.740 -0.000 0.000 0.188 296 N C 1.469 176.805 175.510 -0.289 0.000 1.019 296 N CA 1.829 54.448 53.050 -0.717 0.000 0.857 296 N CB -0.222 38.005 38.487 -0.434 0.000 0.997 296 N HN 0.485 nan 8.380 nan 0.000 0.426 297 D N -0.396 119.865 120.400 -0.232 0.000 2.078 297 D HA -0.106 4.534 4.640 -0.000 0.000 0.193 297 D C 2.054 178.313 176.300 -0.068 0.000 0.990 297 D CA 1.130 55.062 54.000 -0.114 0.000 0.827 297 D CB -0.639 40.107 40.800 -0.090 0.000 0.975 297 D HN 0.092 nan 8.370 nan 0.000 0.451 298 V N 0.964 120.843 119.914 -0.058 0.000 2.453 298 V HA -0.204 3.916 4.120 -0.000 0.000 0.252 298 V C 2.567 178.698 176.094 0.061 0.000 1.068 298 V CA 1.058 63.386 62.300 0.047 0.000 1.070 298 V CB -0.411 31.539 31.823 0.211 0.000 0.664 298 V HN 0.047 nan 8.190 nan 0.000 0.461 299 V N -1.722 118.201 119.914 0.015 0.000 2.379 299 V HA -0.192 3.928 4.120 -0.000 0.000 0.243 299 V C 2.456 178.588 176.094 0.062 0.000 1.035 299 V CA 1.826 64.175 62.300 0.081 0.000 1.035 299 V CB -0.443 31.473 31.823 0.156 0.000 0.673 299 V HN 0.613 nan 8.190 nan 0.000 0.457 300 C N 0.166 119.485 119.300 0.032 0.000 2.411 300 C HA -0.180 4.280 4.460 -0.000 0.000 0.279 300 C C 2.751 177.752 174.990 0.019 0.000 1.288 300 C CA 1.638 60.671 59.018 0.025 0.000 1.764 300 C CB -0.893 26.849 27.740 0.004 0.000 1.974 300 C HN 0.712 nan 8.230 nan 0.000 0.498 301 E N 0.395 120.605 120.200 0.017 0.000 2.047 301 E HA -0.238 4.112 4.350 -0.000 0.000 0.191 301 E C 2.087 178.701 176.600 0.024 0.000 0.987 301 E CA 1.226 57.636 56.400 0.017 0.000 0.799 301 E CB -0.220 29.490 29.700 0.018 0.000 0.752 301 E HN 0.684 nan 8.360 nan 0.000 0.449 302 Q N 0.236 120.058 119.800 0.037 0.000 2.124 302 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 302 Q C 2.367 178.385 176.000 0.030 0.000 0.977 302 Q CA 1.548 57.374 55.803 0.038 0.000 0.850 302 Q CB -0.081 28.690 28.738 0.054 0.000 0.901 302 Q HN 0.430 nan 8.270 nan 0.000 0.429 303 I N 0.511 121.100 120.570 0.031 0.000 2.252 303 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 303 I C 2.361 178.485 176.117 0.013 0.000 1.102 303 I CA 0.822 62.135 61.300 0.021 0.000 1.385 303 I CB -0.390 37.624 38.000 0.023 0.000 1.064 303 I HN 0.138 nan 8.210 nan 0.000 0.414 304 A N 0.769 123.596 122.820 0.012 0.000 2.019 304 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 304 A C 1.442 179.030 177.584 0.006 0.000 1.164 304 A CA 1.554 53.595 52.037 0.006 0.000 0.644 304 A CB -0.549 18.454 19.000 0.004 0.000 0.805 304 A HN 0.418 nan 8.150 nan 0.000 0.449 305 N N -0.608 118.098 118.700 0.009 0.000 2.327 305 N HA 0.346 5.086 4.740 -0.000 0.000 0.231 305 N C 0.768 176.283 175.510 0.008 0.000 1.130 305 N CA 0.821 53.876 53.050 0.008 0.000 0.845 305 N CB 0.431 38.924 38.487 0.010 0.000 1.073 305 N HN 0.536 nan 8.380 nan 0.000 0.496 306 G N 0.322 109.126 108.800 0.007 0.000 2.132 306 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.234 306 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.234 306 G C -0.083 174.822 174.900 0.008 0.000 0.989 306 G CA -0.159 44.945 45.100 0.006 0.000 0.676 306 G HN 0.383 nan 8.290 nan 0.000 0.522 307 E N 0.901 121.108 120.200 0.012 0.000 2.217 307 E HA 0.415 4.765 4.350 -0.000 0.000 0.279 307 E C 1.048 177.653 176.600 0.009 0.000 1.068 307 E CA -0.373 56.036 56.400 0.015 0.000 0.882 307 E CB 0.128 29.843 29.700 0.024 0.000 1.039 307 E HN 0.262 nan 8.360 nan 0.000 0.418 308 N N 3.629 122.333 118.700 0.006 0.000 2.238 308 N HA 0.110 4.850 4.740 -0.000 0.000 0.222 308 N C 0.044 175.553 175.510 -0.002 0.000 1.133 308 N CA 0.414 53.463 53.050 -0.002 0.000 0.854 308 N CB 1.206 39.691 38.487 -0.003 0.000 1.041 308 N HN 0.434 nan 8.380 nan 0.000 0.510 309 A N 0.256 123.081 122.820 0.008 0.000 2.220 309 A HA 0.285 4.605 4.320 -0.000 0.000 0.211 309 A C 0.840 178.431 177.584 0.012 0.000 1.176 309 A CA 0.066 52.112 52.037 0.015 0.000 0.834 309 A CB 0.199 19.215 19.000 0.028 0.000 0.868 309 A HN 0.119 nan 8.150 nan 0.000 0.488 310 I N 1.670 122.244 120.570 0.008 0.000 2.307 310 I HA 0.129 4.299 4.170 -0.000 0.000 0.287 310 I C 1.086 177.182 176.117 -0.036 0.000 1.054 310 I CA -0.072 61.231 61.300 0.004 0.000 1.218 310 I CB 1.489 39.508 38.000 0.031 0.000 1.398 310 I HN 0.279 nan 8.210 nan 0.000 0.475 311 T N 0.640 115.145 114.554 -0.081 0.000 3.022 311 T HA 0.304 4.654 4.350 -0.000 0.000 0.250 311 T C 0.692 175.286 174.700 -0.176 0.000 1.060 311 T CA -0.225 61.796 62.100 -0.131 0.000 1.013 311 T CB 0.660 69.424 68.868 -0.172 0.000 0.982 311 T HN 0.582 nan 8.240 nan 0.000 0.508 312 G N 0.924 109.619 108.800 -0.175 0.000 2.690 312 G HA2 0.602 4.562 3.960 -0.000 0.000 0.293 312 G HA3 0.602 4.562 3.960 -0.000 0.000 0.293 312 G C -1.416 173.385 174.900 -0.165 0.000 1.399 312 G CA -0.448 44.530 45.100 -0.203 0.000 0.890 312 G HN 0.724 nan 8.290 nan 0.000 0.485 313 V N -1.559 118.219 119.914 -0.227 0.000 2.962 313 V HA 0.895 5.015 4.120 -0.000 0.000 0.313 313 V C -0.437 175.464 176.094 -0.322 0.000 1.099 313 V CA -1.230 60.855 62.300 -0.358 0.000 0.971 313 V CB 2.021 33.459 31.823 -0.641 0.000 1.028 313 V HN 0.936 nan 8.190 nan 0.000 0.430 314 M N 3.875 123.281 119.600 -0.323 0.000 2.190 314 M HA 0.710 5.190 4.480 -0.000 0.000 0.312 314 M C -1.842 174.357 176.300 -0.168 0.000 0.990 314 M CA -0.447 54.760 55.300 -0.155 0.000 0.927 314 M CB 1.284 33.888 32.600 0.006 0.000 1.571 314 M HN 0.766 nan 8.290 nan 0.000 0.427 315 I N 3.888 124.392 120.570 -0.111 0.000 2.433 315 I HA 0.341 4.511 4.170 -0.000 0.000 0.292 315 I C -0.478 175.636 176.117 -0.005 0.000 1.001 315 I CA -0.581 60.703 61.300 -0.026 0.000 1.119 315 I CB 2.057 40.062 38.000 0.008 0.000 1.289 315 I HN 0.625 nan 8.210 nan 0.000 0.438 316 E N 5.164 125.359 120.200 -0.008 0.000 2.014 316 E HA 0.363 4.713 4.350 -0.000 0.000 0.275 316 E C -0.762 175.827 176.600 -0.018 0.000 0.997 316 E CA -0.325 56.042 56.400 -0.055 0.000 0.804 316 E CB 1.379 31.012 29.700 -0.112 0.000 1.090 316 E HN 0.631 nan 8.360 nan 0.000 0.401 317 S N 3.426 119.130 115.700 0.008 0.000 2.546 317 S HA 0.504 4.974 4.470 -0.000 0.000 0.274 317 S C -0.785 173.847 174.600 0.054 0.000 1.121 317 S CA -0.915 57.337 58.200 0.087 0.000 0.887 317 S CB 2.177 65.518 63.200 0.235 0.000 1.094 317 S HN 0.350 nan 8.310 nan 0.000 0.474 318 N N 0.728 119.491 118.700 0.105 0.000 3.091 318 N HA 0.523 5.263 4.740 -0.000 0.000 0.329 318 N C 1.051 176.762 175.510 0.335 0.000 1.430 318 N CA -0.832 52.248 53.050 0.050 0.000 0.755 318 N CB 1.329 39.781 38.487 -0.058 0.000 1.626 318 N HN 0.705 nan 8.380 nan 0.000 0.614 319 I N 0.499 121.229 120.570 0.266 0.000 2.226 319 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 319 I C 0.858 177.108 176.117 0.222 0.000 1.100 319 I CA 1.026 62.481 61.300 0.258 0.000 1.374 319 I CB -0.113 37.984 38.000 0.163 0.000 1.057 319 I HN 0.373 nan 8.210 nan 0.000 0.413 320 N N 0.018 118.805 118.700 0.145 0.000 3.223 320 N HA 0.335 5.075 4.740 -0.000 0.000 0.350 320 N C -0.443 175.089 175.510 0.036 0.000 1.425 320 N CA -0.332 52.783 53.050 0.108 0.000 0.668 320 N CB 0.665 39.210 38.487 0.097 0.000 1.435 320 N HN 0.150 nan 8.380 nan 0.000 0.569 321 E N -1.686 118.495 120.200 -0.032 0.000 2.456 321 E HA 0.587 4.937 4.350 -0.000 0.000 0.276 321 E C -0.020 176.411 176.600 -0.283 0.000 0.981 321 E CA -0.995 55.288 56.400 -0.196 0.000 0.814 321 E CB 1.422 31.009 29.700 -0.188 0.000 1.382 321 E HN 0.597 nan 8.360 nan 0.000 0.459 322 G N 0.789 109.202 108.800 -0.646 0.000 2.645 322 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.239 322 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.239 322 G C -0.594 174.163 174.900 -0.238 0.000 1.331 322 G CA 0.191 45.012 45.100 -0.465 0.000 0.890 322 G HN 1.003 nan 8.290 nan 0.000 0.572 323 N N -0.995 117.640 118.700 -0.109 0.000 3.184 323 N HA 0.735 5.475 4.740 -0.000 0.000 0.353 323 N C 0.031 175.511 175.510 -0.050 0.000 1.441 323 N CA 0.024 53.027 53.050 -0.079 0.000 0.723 323 N CB 1.017 39.471 38.487 -0.055 0.000 1.547 323 N HN 1.155 nan 8.380 nan 0.000 0.624 324 Q N -2.320 117.447 119.800 -0.055 0.000 2.832 324 Q HA 0.606 4.946 4.340 -0.000 0.000 0.329 324 Q C -1.504 174.465 176.000 -0.051 0.000 0.816 324 Q CA -0.973 54.803 55.803 -0.045 0.000 0.804 324 Q CB 1.239 29.945 28.738 -0.053 0.000 1.376 324 Q HN 0.827 nan 8.270 nan 0.000 0.503 325 G N -0.065 108.709 108.800 -0.043 0.000 3.086 325 G HA2 0.660 4.620 3.960 -0.000 0.000 0.282 325 G HA3 0.660 4.620 3.960 -0.000 0.000 0.282 325 G C -1.679 173.195 174.900 -0.042 0.000 1.343 325 G CA -0.616 44.459 45.100 -0.041 0.000 0.895 325 G HN 0.326 nan 8.290 nan 0.000 0.557 326 I N 2.513 123.065 120.570 -0.031 0.000 2.389 326 I HA 0.408 4.578 4.170 -0.000 0.000 0.288 326 I C -1.277 174.834 176.117 -0.009 0.000 0.999 326 I CA -1.277 60.009 61.300 -0.023 0.000 1.129 326 I CB 1.388 39.373 38.000 -0.025 0.000 1.288 326 I HN 0.439 nan 8.210 nan 0.000 0.444 336 Y N -0.955 119.377 120.300 0.053 0.000 2.575 336 Y HA 0.293 4.843 4.550 0.000 0.000 0.346 336 Y C -0.117 175.811 175.900 0.047 0.000 1.260 336 Y CA 0.348 58.480 58.100 0.053 0.000 1.317 336 Y CB 1.171 39.647 38.460 0.027 0.000 1.352 336 Y HN 0.731 nan 8.280 nan 0.000 0.492 337 G N 2.050 110.634 108.800 -0.360 0.000 2.196 337 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.268 337 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.268 337 G C -0.433 174.457 174.900 -0.017 0.000 0.975 337 G CA 0.601 45.616 45.100 -0.142 0.000 0.648 337 G HN 1.558 nan 8.290 nan 0.000 0.538 338 V N -2.401 117.517 119.914 0.006 0.000 2.555 338 V HA 0.864 4.984 4.120 -0.000 0.000 0.302 338 V C 0.581 176.669 176.094 -0.009 0.000 1.038 338 V CA -0.385 61.910 62.300 -0.009 0.000 0.887 338 V CB 1.668 33.489 31.823 -0.003 0.000 0.991 338 V HN 0.697 nan 8.190 nan 0.000 0.434 339 S N 2.765 118.431 115.700 -0.057 0.000 2.562 339 S HA 0.338 4.808 4.470 -0.000 0.000 0.281 339 S C 0.995 175.514 174.600 -0.134 0.000 1.333 339 S CA -0.179 57.979 58.200 -0.070 0.000 1.052 339 S CB 0.288 63.434 63.200 -0.089 0.000 0.884 339 S HN 0.936 nan 8.310 nan 0.000 0.506 340 I N 2.059 122.487 120.570 -0.236 0.000 3.793 340 I HA 0.179 4.349 4.170 -0.000 0.000 0.315 340 I C 0.895 176.930 176.117 -0.135 0.000 1.275 340 I CA -0.142 61.008 61.300 -0.250 0.000 1.214 340 I CB -0.757 36.984 38.000 -0.431 0.000 1.018 340 I HN 0.591 nan 8.210 nan 0.000 0.439 341 T N -2.198 112.301 114.554 -0.093 0.000 1.594 341 T HA 0.283 4.633 4.350 -0.000 0.000 0.179 341 T C 0.115 174.795 174.700 -0.032 0.000 0.686 341 T CA -0.381 61.693 62.100 -0.043 0.000 1.183 341 T CB -0.251 68.608 68.868 -0.015 0.000 3.378 341 T HN -0.023 nan 8.240 nan 0.000 0.412 342 D N 2.012 122.401 120.400 -0.018 0.000 2.372 342 D HA 0.539 5.179 4.640 -0.000 0.000 0.243 342 D C -0.018 176.237 176.300 -0.075 0.000 1.121 342 D CA -0.017 53.969 54.000 -0.023 0.000 0.898 342 D CB 0.847 41.641 40.800 -0.010 0.000 1.202 342 D HN 0.781 nan 8.370 nan 0.000 0.428 343 A N 1.433 124.209 122.820 -0.072 0.000 2.401 343 A HA 0.399 4.719 4.320 -0.000 0.000 0.259 343 A C 0.229 177.625 177.584 -0.313 0.000 1.103 343 A CA -0.469 51.438 52.037 -0.217 0.000 0.789 343 A CB 0.151 19.080 19.000 -0.119 0.000 1.035 343 A HN 0.669 nan 8.150 nan 0.000 0.491 344 C N 1.161 120.191 119.300 -0.451 0.000 2.662 344 C HA 0.802 5.262 4.460 -0.000 0.000 0.408 344 C C 0.500 175.220 174.990 -0.451 0.000 2.199 344 C CA -0.436 58.394 59.018 -0.314 0.000 1.790 344 C CB 0.385 28.019 27.740 -0.176 0.000 2.162 344 C HN 0.860 nan 8.230 nan 0.000 0.448 345 I N -0.192 120.301 120.570 -0.129 0.000 2.910 345 I HA 0.801 4.971 4.170 -0.000 0.000 0.310 345 I C 0.279 176.417 176.117 0.035 0.000 1.043 345 I CA -0.357 60.940 61.300 -0.004 0.000 1.053 345 I CB 1.078 39.146 38.000 0.114 0.000 1.242 345 I HN 0.661 nan 8.210 nan 0.000 0.452 346 G N 0.920 109.767 108.800 0.079 0.000 2.599 346 G HA2 0.053 4.013 3.960 -0.000 0.000 0.264 346 G HA3 0.053 4.013 3.960 -0.000 0.000 0.264 346 G C 0.096 175.114 174.900 0.198 0.000 1.200 346 G CA -0.606 44.574 45.100 0.134 0.000 0.896 346 G HN 1.037 nan 8.290 nan 0.000 0.536 347 W N 0.152 121.483 121.300 0.052 0.000 2.363 347 W HA -0.128 4.532 4.660 -0.000 0.000 0.296 347 W C 1.889 178.409 176.519 0.003 0.000 1.212 347 W CA 1.564 58.921 57.345 0.020 0.000 1.260 347 W CB 0.248 29.702 29.460 -0.011 0.000 1.131 347 W HN 0.856 nan 8.180 nan 0.000 0.530 348 E N -0.257 119.880 120.200 -0.106 0.000 2.072 348 E HA -0.183 4.167 4.350 -0.000 0.000 0.190 348 E C 2.008 178.483 176.600 -0.209 0.000 0.982 348 E CA 2.144 58.413 56.400 -0.217 0.000 0.803 348 E CB -0.353 29.312 29.700 -0.059 0.000 0.755 348 E HN 0.012 nan 8.360 nan 0.000 0.453 349 T N 0.407 114.904 114.554 -0.094 0.000 2.665 349 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 349 T C 1.897 176.529 174.700 -0.113 0.000 1.035 349 T CA 1.977 64.040 62.100 -0.060 0.000 1.151 349 T CB -0.673 68.208 68.868 0.021 0.000 0.862 349 T HN 0.257 nan 8.240 nan 0.000 0.438 350 T N 1.558 116.022 114.554 -0.149 0.000 2.643 350 T HA -0.136 4.214 4.350 -0.000 0.000 0.264 350 T C 1.883 176.374 174.700 -0.348 0.000 1.045 350 T CA 1.526 63.514 62.100 -0.186 0.000 1.155 350 T CB -0.456 68.335 68.868 -0.129 0.000 0.863 350 T HN 0.536 nan 8.240 nan 0.000 0.420 351 E N 0.625 120.425 120.200 -0.667 0.000 2.208 351 E HA -0.251 4.099 4.350 -0.000 0.000 0.202 351 E C 1.505 177.918 176.600 -0.313 0.000 1.014 351 E CA 1.505 57.526 56.400 -0.632 0.000 0.819 351 E CB -0.029 29.217 29.700 -0.756 0.000 0.735 351 E HN 0.462 nan 8.360 nan 0.000 0.469 352 D N -0.763 119.497 120.400 -0.235 0.000 2.301 352 D HA -0.050 4.590 4.640 -0.000 0.000 0.206 352 D C 1.984 178.225 176.300 -0.098 0.000 0.979 352 D CA 0.398 54.313 54.000 -0.141 0.000 0.874 352 D CB 0.309 41.041 40.800 -0.114 0.000 0.968 352 D HN 0.119 nan 8.370 nan 0.000 0.510 353 V N 1.611 121.472 119.914 -0.088 0.000 2.358 353 V HA -0.199 3.921 4.120 -0.000 0.000 0.246 353 V C 2.635 178.722 176.094 -0.013 0.000 1.047 353 V CA 1.123 63.404 62.300 -0.032 0.000 1.035 353 V CB -0.400 31.431 31.823 0.014 0.000 0.658 353 V HN 0.161 nan 8.190 nan 0.000 0.452 354 L N -0.551 120.643 121.223 -0.048 0.000 1.988 354 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 354 L C 2.810 179.655 176.870 -0.043 0.000 1.071 354 L CA 1.798 56.614 54.840 -0.040 0.000 0.744 354 L CB -0.699 41.318 42.059 -0.070 0.000 0.893 354 L HN 0.191 nan 8.230 nan 0.000 0.433 355 R N 0.279 120.738 120.500 -0.068 0.000 2.113 355 R HA -0.264 4.076 4.340 -0.000 0.000 0.244 355 R C 2.323 178.600 176.300 -0.038 0.000 1.142 355 R CA 2.004 58.071 56.100 -0.055 0.000 0.953 355 R CB -0.422 29.837 30.300 -0.069 0.000 0.860 355 R HN 0.293 nan 8.270 nan 0.000 0.438 356 K N 0.806 121.182 120.400 -0.039 0.000 2.032 356 K HA -0.180 4.140 4.320 -0.000 0.000 0.209 356 K C 2.074 178.666 176.600 -0.013 0.000 1.048 356 K CA 1.312 57.582 56.287 -0.028 0.000 0.927 356 K CB -0.175 32.305 32.500 -0.034 0.000 0.712 356 K HN 0.055 nan 8.250 nan 0.000 0.441 357 L N 0.854 122.077 121.223 0.000 0.000 2.046 357 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 357 L C 2.202 179.072 176.870 0.001 0.000 1.077 357 L CA 2.057 56.909 54.840 0.019 0.000 0.747 357 L CB -0.665 41.420 42.059 0.044 0.000 0.896 357 L HN 0.260 nan 8.230 nan 0.000 0.432 358 A N -0.448 122.365 122.820 -0.011 0.000 1.902 358 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 358 A C 2.469 180.045 177.584 -0.014 0.000 1.181 358 A CA 1.695 53.723 52.037 -0.016 0.000 0.623 358 A CB -1.172 17.815 19.000 -0.021 0.000 0.818 358 A HN 0.579 nan 8.150 nan 0.000 0.443 359 A N 0.028 122.839 122.820 -0.015 0.000 1.883 359 A HA 0.081 4.401 4.320 -0.000 0.000 0.217 359 A C 2.503 180.081 177.584 -0.009 0.000 1.186 359 A CA 2.297 54.326 52.037 -0.013 0.000 0.624 359 A CB -1.071 17.920 19.000 -0.016 0.000 0.822 359 A HN 1.132 nan 8.150 nan 0.000 0.444 360 A N -0.730 122.086 122.820 -0.006 0.000 1.972 360 A HA 0.038 4.358 4.320 -0.000 0.000 0.219 360 A C 2.153 179.736 177.584 -0.002 0.000 1.169 360 A CA 1.693 53.729 52.037 -0.001 0.000 0.635 360 A CB -0.757 18.247 19.000 0.006 0.000 0.810 360 A HN 0.423 nan 8.150 nan 0.000 0.446 361 V N -0.158 119.753 119.914 -0.006 0.000 2.515 361 V HA -0.212 3.908 4.120 -0.000 0.000 0.250 361 V C 2.562 178.649 176.094 -0.011 0.000 1.058 361 V CA 1.982 64.276 62.300 -0.010 0.000 1.064 361 V CB -0.789 31.024 31.823 -0.016 0.000 0.675 361 V HN 0.520 nan 8.190 nan 0.000 0.461 362 R N -0.239 120.255 120.500 -0.010 0.000 2.073 362 R HA -0.150 4.190 4.340 -0.000 0.000 0.229 362 R C 2.408 178.704 176.300 -0.007 0.000 1.120 362 R CA 1.314 57.408 56.100 -0.010 0.000 0.967 362 R CB -0.322 29.972 30.300 -0.010 0.000 0.862 362 R HN 0.410 nan 8.270 nan 0.000 0.436 363 Q N 1.533 121.329 119.800 -0.006 0.000 2.061 363 Q HA -0.178 4.162 4.340 -0.000 0.000 0.204 363 Q C 1.907 177.905 176.000 -0.003 0.000 0.984 363 Q CA 1.727 57.527 55.803 -0.004 0.000 0.846 363 Q CB -0.252 28.484 28.738 -0.003 0.000 0.902 363 Q HN 0.139 nan 8.270 nan 0.000 0.421 364 R N -0.481 120.018 120.500 -0.003 0.000 2.249 364 R HA -0.123 4.217 4.340 -0.000 0.000 0.230 364 R C 2.028 178.326 176.300 -0.004 0.000 1.121 364 R CA 1.160 57.258 56.100 -0.003 0.000 0.997 364 R CB 0.014 30.312 30.300 -0.003 0.000 0.867 364 R HN 0.209 nan 8.270 nan 0.000 0.465 365 R N 0.053 120.549 120.500 -0.006 0.000 2.055 365 R HA -0.101 4.239 4.340 -0.000 0.000 0.228 365 R C 2.074 178.371 176.300 -0.004 0.000 1.143 365 R CA 1.832 57.929 56.100 -0.006 0.000 0.945 365 R CB -0.127 30.169 30.300 -0.007 0.000 0.841 365 R HN 0.184 nan 8.270 nan 0.000 0.429 366 E N 0.251 120.449 120.200 -0.004 0.000 2.038 366 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 366 E C 1.954 178.553 176.600 -0.002 0.000 1.000 366 E CA 1.350 57.748 56.400 -0.003 0.000 0.803 366 E CB -0.514 29.184 29.700 -0.003 0.000 0.750 366 E HN 0.031 nan 8.360 nan 0.000 0.448 367 V N 1.631 121.544 119.914 -0.001 0.000 2.495 367 V HA -0.257 3.863 4.120 -0.000 0.000 0.260 367 V C 0.516 176.610 176.094 0.000 0.000 1.097 367 V CA 1.536 63.836 62.300 -0.000 0.000 1.105 367 V CB -0.637 31.186 31.823 0.001 0.000 0.678 367 V HN 0.277 nan 8.190 nan 0.000 0.469 368 N N 0.438 119.138 118.700 -0.001 0.000 2.955 368 N HA 0.341 5.081 4.740 -0.000 0.000 0.242 368 N C 0.389 175.899 175.510 -0.001 0.000 1.123 368 N CA -0.024 53.025 53.050 -0.001 0.000 0.949 368 N CB 1.433 39.919 38.487 -0.002 0.000 1.214 368 N HN 0.544 nan 8.380 nan 0.000 0.504 369 K N 0.449 120.849 120.400 -0.000 0.000 3.183 369 K HA 0.215 4.535 4.320 -0.000 0.000 0.233 369 K C 0.081 176.681 176.600 0.000 0.000 2.202 369 K CA 0.172 56.458 56.287 -0.000 0.000 1.490 369 K CB 0.325 32.824 32.500 -0.001 0.000 2.493 369 K HN 0.285 nan 8.250 nan 0.000 0.551 370 K N 0.000 120.400 120.400 0.000 0.000 2.780 370 K HA 0.000 4.320 4.320 -0.000 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