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_C DATA FIRST_RESID 18 DATA SEQUENCE GAEEDVRILG YDPLASPALL QVQIPATPTS LETAKRGRRE AIDIITGKDD DATA SEQUENCE RVLVIVGPCS IHDLEAAQEY ALRLKKLSDE LKGDLSIIMR AYLEKXXXXX DATA SEQUENCE XWKGLINDPD VNNTFNINKG LQSARQLFVN LTNIGLPIGS EMLDTISPQY DATA SEQUENCE LADLVSFGAI GARTTESQLH RELASGLSFP VGFKNGTDGT LNVAVDACQA DATA SEQUENCE AAHSHHFMSV TKHGVAAITT TKGNEHCFVI LRGGKKGTNY DAKSVAEAKA DATA SEQUENCE QLPAGSNGLM IDYSHGNSNK DFRNQPKVND VVCEQIANGE NAITGVMIES DATA SEQUENCE NINEGNQGIP AEGKAGLKYG VSITDACIGW ETTEDVLRKL AAAVRQRREV DATA SEQUENCE NKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 18 G HA2 0.000 nan 3.960 nan 0.000 0.244 18 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 18 G C 0.000 174.902 174.900 0.003 0.000 0.946 18 G CA 0.000 45.101 45.100 0.002 0.000 0.502 19 A N -0.753 122.069 122.820 0.004 0.000 2.311 19 A HA 0.815 5.135 4.320 0.000 0.000 0.272 19 A C 0.417 178.005 177.584 0.006 0.000 1.438 19 A CA 0.704 52.744 52.037 0.005 0.000 0.819 19 A CB 0.442 19.445 19.000 0.006 0.000 1.336 19 A HN 1.148 nan 8.150 nan 0.000 0.528 20 E N -0.755 119.450 120.200 0.008 0.000 2.656 20 E HA 0.236 4.586 4.350 0.000 0.000 0.395 20 E C -1.387 175.220 176.600 0.011 0.000 1.028 20 E CA -0.065 56.340 56.400 0.008 0.000 0.728 20 E CB 0.173 29.877 29.700 0.005 0.000 1.577 20 E HN 0.697 nan 8.360 nan 0.000 0.384 21 E N 1.268 121.478 120.200 0.017 0.000 2.393 21 E HA 0.250 4.600 4.350 0.000 0.000 0.265 21 E C -0.635 175.983 176.600 0.030 0.000 0.941 21 E CA -0.969 55.445 56.400 0.024 0.000 0.801 21 E CB 0.967 30.686 29.700 0.032 0.000 1.313 21 E HN 0.329 nan 8.360 nan 0.000 0.435 22 D N 0.229 120.652 120.400 0.038 0.000 2.845 22 D HA -0.178 4.462 4.640 0.000 0.000 0.229 22 D C 1.180 177.484 176.300 0.008 0.000 1.170 22 D CA 1.106 55.127 54.000 0.035 0.000 0.717 22 D CB -1.566 39.288 40.800 0.091 0.000 1.073 22 D HN 0.334 nan 8.370 nan 0.000 0.424 23 V N -2.698 117.218 119.914 0.002 0.000 2.759 23 V HA -0.106 4.014 4.120 0.000 0.000 0.256 23 V C 1.742 177.825 176.094 -0.019 0.000 1.080 23 V CA 1.333 63.629 62.300 -0.006 0.000 1.101 23 V CB -0.126 31.694 31.823 -0.004 0.000 0.698 23 V HN 0.214 nan 8.190 nan 0.000 0.477 24 R N 0.001 120.484 120.500 -0.028 0.000 2.468 24 R HA 0.424 4.764 4.340 0.000 0.000 0.280 24 R C -0.331 175.924 176.300 -0.075 0.000 0.963 24 R CA -0.260 55.812 56.100 -0.045 0.000 1.083 24 R CB 0.588 30.863 30.300 -0.040 0.000 1.200 24 R HN 0.372 nan 8.270 nan 0.000 0.541 25 I N 2.208 122.728 120.570 -0.082 0.000 2.306 25 I HA 0.084 4.254 4.170 0.000 0.000 0.288 25 I C 1.368 177.402 176.117 -0.138 0.000 1.036 25 I CA -0.215 60.992 61.300 -0.154 0.000 1.221 25 I CB 1.253 39.142 38.000 -0.184 0.000 1.385 25 I HN 0.077 nan 8.210 nan 0.000 0.472 26 L N 5.270 126.406 121.223 -0.146 0.000 2.275 26 L HA 0.100 4.440 4.340 0.000 0.000 0.215 26 L C 1.038 177.849 176.870 -0.099 0.000 1.119 26 L CA 0.427 55.204 54.840 -0.104 0.000 0.790 26 L CB -0.315 41.684 42.059 -0.100 0.000 0.919 26 L HN 0.828 nan 8.230 nan 0.000 0.443 27 G N -2.061 106.631 108.800 -0.180 0.000 2.352 27 G HA2 0.189 4.149 3.960 0.000 0.000 0.305 27 G HA3 0.189 4.149 3.960 0.000 0.000 0.305 27 G C -1.768 173.002 174.900 -0.217 0.000 1.537 27 G CA -0.914 44.120 45.100 -0.110 0.000 0.959 27 G HN -0.185 nan 8.290 nan 0.000 0.668 28 Y N 0.232 120.519 120.300 -0.021 0.000 2.453 28 Y HA 0.699 5.249 4.550 0.000 0.000 0.326 28 Y C 0.267 176.159 175.900 -0.014 0.000 1.186 28 Y CA -0.594 57.494 58.100 -0.019 0.000 1.200 28 Y CB 1.891 40.343 38.460 -0.013 0.000 1.247 28 Y HN 0.386 nan 8.280 nan 0.000 0.482 29 D N 1.637 122.124 120.400 0.145 0.000 2.738 29 D HA 0.291 4.931 4.640 0.000 0.000 0.237 29 D C -2.541 173.805 176.300 0.077 0.000 1.123 29 D CA -1.323 52.726 54.000 0.082 0.000 0.856 29 D CB 1.790 42.615 40.800 0.040 0.000 1.552 29 D HN 0.329 nan 8.370 nan 0.000 0.480 30 P HA 0.172 nan 4.420 nan 0.000 0.268 30 P C -0.867 176.463 177.300 0.049 0.000 1.204 30 P CA -0.436 62.694 63.100 0.050 0.000 0.768 30 P CB 0.883 32.606 31.700 0.039 0.000 0.842 31 L N 2.871 124.129 121.223 0.058 0.000 2.376 31 L HA 0.608 4.949 4.340 0.000 0.000 0.275 31 L C -0.217 176.712 176.870 0.099 0.000 0.987 31 L CA -0.852 54.028 54.840 0.066 0.000 0.828 31 L CB 1.542 43.642 42.059 0.068 0.000 1.249 31 L HN 0.578 nan 8.230 nan 0.000 0.409 32 A N 3.430 126.312 122.820 0.104 0.000 2.540 32 A HA 0.444 4.764 4.320 0.000 0.000 0.239 32 A C 0.598 178.315 177.584 0.221 0.000 1.061 32 A CA 0.521 52.637 52.037 0.130 0.000 0.758 32 A CB -0.298 18.772 19.000 0.117 0.000 0.991 32 A HN 0.982 nan 8.150 nan 0.000 0.502 33 S N 2.760 118.535 115.700 0.124 0.000 2.600 33 S HA 0.347 4.817 4.470 0.000 0.000 0.265 33 S C -1.860 172.629 174.600 -0.185 0.000 1.325 33 S CA -0.649 57.571 58.200 0.033 0.000 1.002 33 S CB 0.478 63.675 63.200 -0.005 0.000 0.921 33 S HN 0.443 nan 8.310 nan 0.000 0.554 34 P HA -0.065 nan 4.420 nan 0.000 0.214 34 P C 1.755 178.813 177.300 -0.403 0.000 1.163 34 P CA 2.106 64.618 63.100 -0.980 0.000 0.883 34 P CB -0.349 30.778 31.700 -0.955 0.000 0.788 35 A N -0.682 121.927 122.820 -0.353 0.000 1.927 35 A HA -0.237 4.083 4.320 0.000 0.000 0.220 35 A C 2.192 179.687 177.584 -0.149 0.000 1.185 35 A CA 1.930 53.797 52.037 -0.282 0.000 0.639 35 A CB -1.786 16.924 19.000 -0.484 0.000 0.820 35 A HN 0.171 nan 8.150 nan 0.000 0.451 36 L N -0.878 120.287 121.223 -0.097 0.000 2.017 36 L HA -0.098 4.243 4.340 0.000 0.000 0.208 36 L C 2.213 179.080 176.870 -0.005 0.000 1.073 36 L CA 1.613 56.441 54.840 -0.020 0.000 0.745 36 L CB -0.473 41.599 42.059 0.021 0.000 0.894 36 L HN 0.335 nan 8.230 nan 0.000 0.432 37 L N -0.403 120.824 121.223 0.008 0.000 2.046 37 L HA -0.231 4.109 4.340 0.000 0.000 0.208 37 L C 2.486 179.366 176.870 0.016 0.000 1.077 37 L CA 1.791 56.662 54.840 0.051 0.000 0.747 37 L CB -1.008 41.151 42.059 0.167 0.000 0.896 37 L HN 0.532 nan 8.230 nan 0.000 0.432 38 Q N -1.558 118.225 119.800 -0.027 0.000 2.364 38 Q HA -0.132 4.208 4.340 0.000 0.000 0.209 38 Q C 2.063 178.056 176.000 -0.013 0.000 0.977 38 Q CA 0.896 56.684 55.803 -0.024 0.000 0.885 38 Q CB 0.215 28.918 28.738 -0.059 0.000 0.941 38 Q HN 0.385 nan 8.270 nan 0.000 0.464 39 V N 0.004 119.910 119.914 -0.013 0.000 2.575 39 V HA -0.165 3.955 4.120 0.000 0.000 0.242 39 V C 1.949 178.048 176.094 0.007 0.000 1.045 39 V CA 1.143 63.441 62.300 -0.003 0.000 1.065 39 V CB -0.227 31.594 31.823 -0.004 0.000 0.717 39 V HN 0.297 nan 8.190 nan 0.000 0.467 40 Q N 0.056 119.863 119.800 0.012 0.000 2.061 40 Q HA -0.053 4.287 4.340 0.000 0.000 0.204 40 Q C 0.636 176.647 176.000 0.018 0.000 0.984 40 Q CA 1.374 57.187 55.803 0.017 0.000 0.846 40 Q CB 0.019 28.771 28.738 0.023 0.000 0.902 40 Q HN 0.500 nan 8.270 nan 0.000 0.421 41 I N 2.412 122.994 120.570 0.020 0.000 2.557 41 I HA 0.243 4.413 4.170 0.000 0.000 0.277 41 I C -2.263 173.869 176.117 0.024 0.000 1.106 41 I CA -2.107 59.206 61.300 0.023 0.000 1.180 41 I CB 0.943 38.957 38.000 0.024 0.000 1.392 41 I HN -0.039 nan 8.210 nan 0.000 0.506 42 P HA 0.158 nan 4.420 nan 0.000 0.272 42 P C -0.462 176.856 177.300 0.030 0.000 1.223 42 P CA -0.253 62.859 63.100 0.021 0.000 0.784 42 P CB 1.426 33.136 31.700 0.017 0.000 0.923 43 A N 2.236 125.075 122.820 0.032 0.000 2.289 43 A HA 0.490 4.810 4.320 0.000 0.000 0.298 43 A C 0.861 178.465 177.584 0.033 0.000 1.208 43 A CA -0.321 51.741 52.037 0.041 0.000 0.845 43 A CB -0.389 18.641 19.000 0.049 0.000 1.125 43 A HN 0.639 nan 8.150 nan 0.000 0.517 44 T N 1.036 115.610 114.554 0.033 0.000 2.856 44 T HA 0.285 4.635 4.350 0.000 0.000 0.306 44 T C -1.739 172.977 174.700 0.026 0.000 1.062 44 T CA -0.921 61.195 62.100 0.027 0.000 1.083 44 T CB 0.427 69.310 68.868 0.025 0.000 0.984 44 T HN 0.326 nan 8.240 nan 0.000 0.542 45 P HA -0.060 nan 4.420 nan 0.000 0.218 45 P C 1.600 178.913 177.300 0.022 0.000 1.148 45 P CA 1.057 64.170 63.100 0.021 0.000 0.822 45 P CB -0.174 31.536 31.700 0.018 0.000 0.784 46 T N -1.080 113.487 114.554 0.021 0.000 2.701 46 T HA -0.114 4.236 4.350 0.000 0.000 0.263 46 T C 1.989 176.703 174.700 0.024 0.000 1.040 46 T CA 1.751 63.863 62.100 0.020 0.000 1.147 46 T CB -0.970 67.908 68.868 0.018 0.000 0.865 46 T HN 0.081 nan 8.240 nan 0.000 0.426 47 S N 1.450 117.167 115.700 0.029 0.000 2.365 47 S HA -0.050 4.420 4.470 0.000 0.000 0.225 47 S C 2.028 176.650 174.600 0.037 0.000 1.039 47 S CA 1.086 59.307 58.200 0.035 0.000 1.033 47 S CB -0.560 62.667 63.200 0.046 0.000 0.887 47 S HN 0.362 nan 8.310 nan 0.000 0.447 48 L N 0.783 122.029 121.223 0.038 0.000 2.141 48 L HA -0.076 4.264 4.340 0.000 0.000 0.209 48 L C 2.657 179.550 176.870 0.038 0.000 1.094 48 L CA 1.094 55.959 54.840 0.042 0.000 0.763 48 L CB -0.447 41.636 42.059 0.039 0.000 0.908 48 L HN 0.253 nan 8.230 nan 0.000 0.437 49 E N 0.175 120.393 120.200 0.031 0.000 2.076 49 E HA -0.125 4.225 4.350 0.000 0.000 0.190 49 E C 2.054 178.670 176.600 0.026 0.000 0.979 49 E CA 1.552 57.969 56.400 0.028 0.000 0.807 49 E CB -0.166 29.547 29.700 0.023 0.000 0.761 49 E HN 0.213 nan 8.360 nan 0.000 0.454 50 T N 0.557 115.124 114.554 0.022 0.000 2.684 50 T HA -0.190 4.160 4.350 0.000 0.000 0.267 50 T C 1.808 176.518 174.700 0.017 0.000 1.036 50 T CA 1.827 63.937 62.100 0.016 0.000 1.148 50 T CB -0.581 68.293 68.868 0.011 0.000 0.863 50 T HN 0.342 nan 8.240 nan 0.000 0.436 51 A N 1.675 124.509 122.820 0.023 0.000 1.908 51 A HA -0.152 4.168 4.320 0.000 0.000 0.218 51 A C 2.262 179.876 177.584 0.050 0.000 1.181 51 A CA 1.685 53.738 52.037 0.027 0.000 0.627 51 A CB -0.437 18.588 19.000 0.042 0.000 0.818 51 A HN 0.491 nan 8.150 nan 0.000 0.445 52 K N -0.921 119.512 120.400 0.055 0.000 2.097 52 K HA -0.123 4.197 4.320 0.000 0.000 0.205 52 K C 2.380 179.013 176.600 0.054 0.000 1.050 52 K CA 1.337 57.663 56.287 0.065 0.000 0.938 52 K CB -0.167 32.366 32.500 0.056 0.000 0.718 52 K HN 0.473 nan 8.250 nan 0.000 0.442 53 R N 0.784 121.306 120.500 0.037 0.000 2.070 53 R HA -0.129 4.212 4.340 0.000 0.000 0.233 53 R C 2.392 178.708 176.300 0.025 0.000 1.137 53 R CA 1.784 57.900 56.100 0.027 0.000 0.945 53 R CB -0.611 29.699 30.300 0.018 0.000 0.845 53 R HN 0.296 nan 8.270 nan 0.000 0.430 54 G N 0.733 109.547 108.800 0.024 0.000 2.469 54 G HA2 -0.305 3.655 3.960 0.000 0.000 0.219 54 G HA3 -0.305 3.655 3.960 0.000 0.000 0.219 54 G C 1.408 176.333 174.900 0.042 0.000 1.150 54 G CA 0.987 46.099 45.100 0.020 0.000 0.763 54 G HN 0.365 nan 8.290 nan 0.000 0.561 55 R N -0.163 120.382 120.500 0.074 0.000 2.075 55 R HA 0.055 4.395 4.340 0.000 0.000 0.232 55 R C 2.799 179.143 176.300 0.073 0.000 1.126 55 R CA 0.979 57.150 56.100 0.118 0.000 0.963 55 R CB -0.308 30.097 30.300 0.176 0.000 0.858 55 R HN 0.271 nan 8.270 nan 0.000 0.435 56 R N 0.974 121.506 120.500 0.052 0.000 2.070 56 R HA -0.142 4.198 4.340 0.000 0.000 0.233 56 R C 2.205 178.501 176.300 -0.006 0.000 1.137 56 R CA 1.627 57.743 56.100 0.026 0.000 0.945 56 R CB -0.198 30.118 30.300 0.027 0.000 0.845 56 R HN 0.364 nan 8.270 nan 0.000 0.430 57 E N 0.299 120.495 120.200 -0.006 0.000 2.051 57 E HA -0.190 4.160 4.350 0.000 0.000 0.192 57 E C 2.052 178.622 176.600 -0.051 0.000 0.991 57 E CA 1.191 57.575 56.400 -0.027 0.000 0.799 57 E CB -0.127 29.559 29.700 -0.023 0.000 0.748 57 E HN 0.358 nan 8.360 nan 0.000 0.449 58 A N 1.270 124.066 122.820 -0.039 0.000 1.908 58 A HA -0.196 4.124 4.320 0.000 0.000 0.218 58 A C 2.186 179.709 177.584 -0.102 0.000 1.181 58 A CA 1.202 53.201 52.037 -0.063 0.000 0.627 58 A CB -0.649 18.359 19.000 0.014 0.000 0.818 58 A HN 0.150 nan 8.150 nan 0.000 0.445 59 I N -0.087 120.420 120.570 -0.106 0.000 2.179 59 I HA -0.256 3.914 4.170 0.000 0.000 0.242 59 I C 1.892 177.896 176.117 -0.188 0.000 1.088 59 I CA 1.600 62.752 61.300 -0.247 0.000 1.357 59 I CB -0.548 37.272 38.000 -0.301 0.000 1.051 59 I HN 0.278 nan 8.210 nan 0.000 0.409 60 D N 0.956 121.289 120.400 -0.112 0.000 2.117 60 D HA -0.139 4.501 4.640 0.000 0.000 0.197 60 D C 2.260 178.510 176.300 -0.084 0.000 0.987 60 D CA 1.377 55.330 54.000 -0.078 0.000 0.829 60 D CB -0.143 40.627 40.800 -0.050 0.000 0.961 60 D HN 0.366 nan 8.370 nan 0.000 0.460 61 I N 1.256 121.764 120.570 -0.102 0.000 2.202 61 I HA -0.188 3.982 4.170 0.000 0.000 0.242 61 I C 2.472 178.505 176.117 -0.140 0.000 1.091 61 I CA 0.766 61.998 61.300 -0.114 0.000 1.368 61 I CB -0.266 37.655 38.000 -0.131 0.000 1.058 61 I HN 0.009 nan 8.210 nan 0.000 0.410 62 I N -1.125 119.333 120.570 -0.186 0.000 3.111 62 I HA -0.097 4.073 4.170 0.000 0.000 0.272 62 I C 1.927 177.987 176.117 -0.095 0.000 1.268 62 I CA 1.305 62.482 61.300 -0.204 0.000 1.467 62 I CB -0.555 37.255 38.000 -0.317 0.000 1.087 62 I HN 0.176 nan 8.210 nan 0.000 0.467 63 T N -2.950 111.557 114.554 -0.078 0.000 3.069 63 T HA 0.510 4.860 4.350 0.000 0.000 0.252 63 T C 1.485 176.175 174.700 -0.017 0.000 1.053 63 T CA 0.297 62.382 62.100 -0.026 0.000 0.964 63 T CB 0.557 69.411 68.868 -0.023 0.000 1.005 63 T HN 0.634 nan 8.240 nan 0.000 0.532 64 G N 1.902 110.682 108.800 -0.033 0.000 2.194 64 G HA2 -0.283 3.677 3.960 0.000 0.000 0.236 64 G HA3 -0.283 3.677 3.960 0.000 0.000 0.236 64 G C 0.850 175.738 174.900 -0.021 0.000 0.987 64 G CA 0.278 45.364 45.100 -0.022 0.000 0.635 64 G HN 0.529 nan 8.290 nan 0.000 0.520 65 K N -0.027 120.358 120.400 -0.025 0.000 2.365 65 K HA 0.118 4.438 4.320 0.000 0.000 0.199 65 K C 0.341 176.927 176.600 -0.023 0.000 1.045 65 K CA 0.992 57.267 56.287 -0.019 0.000 0.962 65 K CB 0.138 32.627 32.500 -0.018 0.000 0.759 65 K HN 0.391 nan 8.250 nan 0.000 0.469 66 D N 0.111 120.491 120.400 -0.033 0.000 2.780 66 D HA 0.019 4.659 4.640 0.000 0.000 0.242 66 D C -0.660 175.618 176.300 -0.036 0.000 1.135 66 D CA -0.754 53.227 54.000 -0.033 0.000 0.859 66 D CB 1.526 42.303 40.800 -0.039 0.000 1.530 66 D HN -0.024 nan 8.370 nan 0.000 0.493 67 D N 1.590 121.973 120.400 -0.029 0.000 2.328 67 D HA 0.037 4.677 4.640 0.000 0.000 0.226 67 D C 0.393 176.674 176.300 -0.032 0.000 1.066 67 D CA 0.035 54.019 54.000 -0.027 0.000 0.861 67 D CB 0.066 40.854 40.800 -0.019 0.000 0.912 67 D HN 0.095 nan 8.370 nan 0.000 0.521 68 R N -0.247 120.230 120.500 -0.039 0.000 2.652 68 R HA 0.529 4.869 4.340 0.000 0.000 0.271 68 R C -0.532 175.734 176.300 -0.057 0.000 1.129 68 R CA -0.741 55.334 56.100 -0.043 0.000 1.200 68 R CB 1.176 31.451 30.300 -0.043 0.000 1.146 68 R HN -0.054 nan 8.270 nan 0.000 0.581 69 V N 2.523 122.401 119.914 -0.060 0.000 2.398 69 V HA 0.155 4.276 4.120 0.000 0.000 0.286 69 V C -0.442 175.592 176.094 -0.101 0.000 1.026 69 V CA -0.801 61.452 62.300 -0.078 0.000 0.868 69 V CB 1.522 33.310 31.823 -0.059 0.000 0.982 69 V HN 0.425 nan 8.190 nan 0.000 0.443 70 L N 7.315 128.452 121.223 -0.142 0.000 2.361 70 L HA 0.429 4.769 4.340 0.000 0.000 0.278 70 L C -0.301 176.461 176.870 -0.181 0.000 1.113 70 L CA 0.683 55.419 54.840 -0.173 0.000 0.849 70 L CB 0.995 42.905 42.059 -0.248 0.000 1.155 70 L HN 0.444 nan 8.230 nan 0.000 0.452 71 V N 7.118 126.939 119.914 -0.154 0.000 2.407 71 V HA 0.381 4.501 4.120 0.000 0.000 0.291 71 V C -0.117 175.892 176.094 -0.142 0.000 1.018 71 V CA -0.597 61.612 62.300 -0.152 0.000 0.842 71 V CB 1.465 33.224 31.823 -0.106 0.000 0.996 71 V HN 0.506 nan 8.190 nan 0.000 0.426 72 I N 6.056 126.522 120.570 -0.172 0.000 2.310 72 I HA 0.418 4.589 4.170 0.000 0.000 0.287 72 I C -0.091 175.996 176.117 -0.050 0.000 1.073 72 I CA -0.118 61.117 61.300 -0.110 0.000 1.216 72 I CB 1.046 38.956 38.000 -0.149 0.000 1.415 72 I HN 0.368 nan 8.210 nan 0.000 0.480 73 V N 5.679 125.596 119.914 0.005 0.000 2.823 73 V HA 1.037 5.157 4.120 0.000 0.000 0.312 73 V C -0.018 176.140 176.094 0.108 0.000 1.072 73 V CA 0.149 62.474 62.300 0.042 0.000 0.937 73 V CB 1.896 33.763 31.823 0.073 0.000 1.013 73 V HN 0.972 nan 8.190 nan 0.000 0.430 74 G N 5.002 113.835 108.800 0.055 0.000 2.356 74 G HA2 0.266 4.227 3.960 0.000 0.000 0.300 74 G HA3 0.266 4.227 3.960 0.000 0.000 0.300 74 G C -3.509 171.253 174.900 -0.231 0.000 1.331 74 G CA -0.587 44.442 45.100 -0.119 0.000 0.905 74 G HN 0.682 nan 8.290 nan 0.000 0.587 75 P HA 0.154 nan 4.420 nan 0.000 0.269 75 P C 1.240 178.454 177.300 -0.143 0.000 1.211 75 P CA 0.106 63.059 63.100 -0.245 0.000 0.781 75 P CB 0.772 32.322 31.700 -0.249 0.000 0.877 76 C N 1.234 120.477 119.300 -0.094 0.000 2.440 76 C HA 0.012 4.472 4.460 0.000 0.000 0.278 76 C C 0.825 175.826 174.990 0.018 0.000 1.295 76 C CA 1.632 60.611 59.018 -0.064 0.000 1.738 76 C CB -1.408 26.334 27.740 0.004 0.000 1.987 76 C HN 0.743 nan 8.230 nan 0.000 0.492 77 S N -0.043 115.719 115.700 0.104 0.000 2.537 77 S HA 0.630 5.100 4.470 0.000 0.000 0.271 77 S C -1.266 173.482 174.600 0.247 0.000 1.148 77 S CA -0.771 57.587 58.200 0.265 0.000 0.868 77 S CB 0.880 64.354 63.200 0.457 0.000 1.115 77 S HN 0.187 nan 8.310 nan 0.000 0.461 78 I N 4.318 125.065 120.570 0.295 0.000 2.331 78 I HA 0.369 4.539 4.170 0.000 0.000 0.292 78 I C 1.006 177.300 176.117 0.294 0.000 0.998 78 I CA -0.323 61.089 61.300 0.187 0.000 1.267 78 I CB 0.709 38.790 38.000 0.136 0.000 1.386 78 I HN 1.094 nan 8.210 nan 0.000 0.476 79 H N 2.612 121.657 119.070 -0.041 0.000 3.398 79 H HA 0.301 4.857 4.556 0.000 0.000 0.260 79 H C -0.777 174.490 175.328 -0.102 0.000 1.189 79 H CA -0.260 55.708 56.048 -0.134 0.000 1.145 79 H CB 1.217 30.558 29.762 -0.703 0.000 1.599 79 H HN 0.513 nan 8.280 nan 0.000 0.615 80 D N 1.329 121.357 120.400 -0.619 0.000 2.476 80 D HA 0.146 4.786 4.640 0.000 0.000 0.251 80 D C 0.504 176.658 176.300 -0.243 0.000 1.291 80 D CA -0.532 53.188 54.000 -0.467 0.000 0.939 80 D CB 1.710 42.091 40.800 -0.699 0.000 1.221 80 D HN 0.005 nan 8.370 nan 0.000 0.567 81 L N 3.248 124.405 121.223 -0.111 0.000 2.201 81 L HA -0.032 4.308 4.340 0.000 0.000 0.212 81 L C 2.126 178.972 176.870 -0.041 0.000 1.105 81 L CA 1.246 56.058 54.840 -0.046 0.000 0.775 81 L CB -0.318 41.739 42.059 -0.003 0.000 0.913 81 L HN 0.438 nan 8.230 nan 0.000 0.440 82 E N -0.279 119.896 120.200 -0.043 0.000 2.006 82 E HA -0.125 4.225 4.350 0.000 0.000 0.192 82 E C 2.332 178.930 176.600 -0.003 0.000 0.993 82 E CA 1.371 57.779 56.400 0.013 0.000 0.808 82 E CB -0.367 29.379 29.700 0.075 0.000 0.764 82 E HN 0.329 nan 8.360 nan 0.000 0.449 83 A N 0.723 123.464 122.820 -0.132 0.000 1.948 83 A HA -0.189 4.131 4.320 0.000 0.000 0.220 83 A C 2.362 179.844 177.584 -0.169 0.000 1.177 83 A CA 2.301 54.144 52.037 -0.323 0.000 0.636 83 A CB -1.005 17.536 19.000 -0.765 0.000 0.815 83 A HN 0.345 nan 8.150 nan 0.000 0.449 84 A N -1.442 121.290 122.820 -0.147 0.000 1.969 84 A HA -0.132 4.188 4.320 0.000 0.000 0.218 84 A C 2.114 179.701 177.584 0.005 0.000 1.169 84 A CA 1.984 53.973 52.037 -0.081 0.000 0.635 84 A CB -0.373 18.585 19.000 -0.070 0.000 0.810 84 A HN 0.520 nan 8.150 nan 0.000 0.445 85 Q N -0.067 119.733 119.800 0.001 0.000 2.123 85 Q HA -0.099 4.242 4.340 0.000 0.000 0.199 85 Q C 1.919 177.923 176.000 0.006 0.000 0.966 85 Q CA 1.901 57.712 55.803 0.015 0.000 0.845 85 Q CB -0.283 28.464 28.738 0.014 0.000 0.907 85 Q HN 0.760 nan 8.270 nan 0.000 0.439 86 E N -1.304 118.903 120.200 0.012 0.000 2.051 86 E HA -0.233 4.117 4.350 0.000 0.000 0.192 86 E C 1.707 178.248 176.600 -0.099 0.000 0.991 86 E CA 1.112 57.501 56.400 -0.018 0.000 0.799 86 E CB -0.275 29.456 29.700 0.052 0.000 0.748 86 E HN 0.501 nan 8.360 nan 0.000 0.449 87 Y N 0.784 120.963 120.300 -0.201 0.000 2.165 87 Y HA -0.234 4.316 4.550 0.000 0.000 0.286 87 Y C 2.051 177.789 175.900 -0.271 0.000 1.155 87 Y CA 1.805 59.726 58.100 -0.298 0.000 1.164 87 Y CB -0.564 37.770 38.460 -0.209 0.000 0.978 87 Y HN 0.136 nan 8.280 nan 0.000 0.513 88 A N 0.273 123.142 122.820 0.082 0.000 1.908 88 A HA -0.183 4.137 4.320 0.000 0.000 0.218 88 A C 2.157 179.685 177.584 -0.093 0.000 1.181 88 A CA 1.817 53.874 52.037 0.034 0.000 0.627 88 A CB -1.052 17.977 19.000 0.049 0.000 0.818 88 A HN 0.467 nan 8.150 nan 0.000 0.445 89 L N -0.273 120.880 121.223 -0.116 0.000 2.012 89 L HA -0.170 4.170 4.340 0.000 0.000 0.210 89 L C 2.665 179.418 176.870 -0.196 0.000 1.073 89 L CA 1.991 56.758 54.840 -0.123 0.000 0.748 89 L CB -1.484 40.514 42.059 -0.102 0.000 0.891 89 L HN 0.452 nan 8.230 nan 0.000 0.431 90 R N -0.703 119.566 120.500 -0.384 0.000 2.080 90 R HA -0.204 4.136 4.340 0.000 0.000 0.236 90 R C 2.131 178.216 176.300 -0.358 0.000 1.137 90 R CA 1.230 57.006 56.100 -0.540 0.000 0.943 90 R CB -0.702 28.824 30.300 -1.290 0.000 0.846 90 R HN 0.179 nan 8.270 nan 0.000 0.431 91 L N 1.620 122.556 121.223 -0.478 0.000 2.131 91 L HA -0.154 4.186 4.340 0.000 0.000 0.210 91 L C 2.144 179.026 176.870 0.019 0.000 1.092 91 L CA 1.789 56.591 54.840 -0.064 0.000 0.759 91 L CB -0.344 41.663 42.059 -0.086 0.000 0.903 91 L HN -0.070 nan 8.230 nan 0.000 0.435 92 K N 0.149 120.527 120.400 -0.036 0.000 2.057 92 K HA -0.198 4.122 4.320 0.000 0.000 0.206 92 K C 2.226 178.831 176.600 0.008 0.000 1.050 92 K CA 1.769 58.052 56.287 -0.007 0.000 0.935 92 K CB -0.265 32.223 32.500 -0.020 0.000 0.715 92 K HN 0.343 nan 8.250 nan 0.000 0.439 93 K N -0.100 120.303 120.400 0.005 0.000 2.057 93 K HA -0.097 4.224 4.320 0.000 0.000 0.206 93 K C 1.998 178.628 176.600 0.050 0.000 1.050 93 K CA 1.251 57.551 56.287 0.023 0.000 0.935 93 K CB -0.251 32.261 32.500 0.020 0.000 0.715 93 K HN 0.174 nan 8.250 nan 0.000 0.439 94 L N 0.944 122.227 121.223 0.099 0.000 2.079 94 L HA -0.141 4.199 4.340 0.000 0.000 0.210 94 L C 2.193 179.094 176.870 0.052 0.000 1.081 94 L CA 1.979 56.879 54.840 0.101 0.000 0.752 94 L CB -0.829 41.343 42.059 0.188 0.000 0.896 94 L HN 0.162 nan 8.230 nan 0.000 0.433 95 S N -1.041 114.690 115.700 0.051 0.000 2.399 95 S HA -0.184 4.286 4.470 0.000 0.000 0.231 95 S C 1.705 176.313 174.600 0.014 0.000 1.022 95 S CA 1.432 59.649 58.200 0.027 0.000 0.983 95 S CB -0.484 62.732 63.200 0.026 0.000 0.803 95 S HN 0.622 nan 8.310 nan 0.000 0.480 96 D N 0.788 121.197 120.400 0.015 0.000 2.149 96 D HA -0.070 4.570 4.640 0.000 0.000 0.201 96 D C 1.938 178.242 176.300 0.006 0.000 0.972 96 D CA 0.887 54.893 54.000 0.009 0.000 0.835 96 D CB -0.283 40.522 40.800 0.009 0.000 0.966 96 D HN 0.678 nan 8.370 nan 0.000 0.476 97 E N 0.741 120.946 120.200 0.009 0.000 2.028 97 E HA -0.095 4.255 4.350 0.000 0.000 0.191 97 E C 1.691 178.289 176.600 -0.003 0.000 0.988 97 E CA 0.544 56.946 56.400 0.003 0.000 0.799 97 E CB 0.049 29.752 29.700 0.005 0.000 0.755 97 E HN 0.195 nan 8.360 nan 0.000 0.447 98 L N 1.515 122.735 121.223 -0.005 0.000 2.627 98 L HA 0.106 4.446 4.340 0.000 0.000 0.232 98 L C 2.101 178.964 176.870 -0.012 0.000 1.150 98 L CA 0.045 54.878 54.840 -0.012 0.000 0.917 98 L CB -0.178 41.871 42.059 -0.018 0.000 1.104 98 L HN 0.125 nan 8.230 nan 0.000 0.445 99 K N 0.601 120.996 120.400 -0.008 0.000 2.360 99 K HA -0.081 4.239 4.320 0.000 0.000 0.201 99 K C 1.759 178.351 176.600 -0.013 0.000 1.046 99 K CA 1.327 57.608 56.287 -0.010 0.000 0.945 99 K CB -0.189 32.308 32.500 -0.005 0.000 0.750 99 K HN 0.218 nan 8.250 nan 0.000 0.464 100 G N 0.575 109.367 108.800 -0.012 0.000 2.551 100 G HA2 -0.106 3.854 3.960 0.000 0.000 0.216 100 G HA3 -0.106 3.854 3.960 0.000 0.000 0.216 100 G C 0.780 175.670 174.900 -0.017 0.000 1.137 100 G CA 0.531 45.623 45.100 -0.013 0.000 0.798 100 G HN 0.370 nan 8.290 nan 0.000 0.536 101 D N -0.619 119.770 120.400 -0.019 0.000 2.482 101 D HA 0.173 4.813 4.640 0.000 0.000 0.251 101 D C 0.629 176.911 176.300 -0.029 0.000 1.073 101 D CA 0.119 54.105 54.000 -0.022 0.000 0.892 101 D CB 0.925 41.712 40.800 -0.020 0.000 1.202 101 D HN 0.195 nan 8.370 nan 0.000 0.496 102 L N 0.713 121.919 121.223 -0.030 0.000 2.362 102 L HA 0.376 4.716 4.340 0.000 0.000 0.275 102 L C -0.124 176.724 176.870 -0.037 0.000 0.998 102 L CA -0.629 54.189 54.840 -0.038 0.000 0.820 102 L CB 2.589 44.626 42.059 -0.036 0.000 1.270 102 L HN -0.237 nan 8.230 nan 0.000 0.415 103 S N 3.908 119.579 115.700 -0.049 0.000 2.434 103 S HA 0.556 5.026 4.470 0.000 0.000 0.318 103 S C -0.339 174.230 174.600 -0.051 0.000 1.062 103 S CA -0.486 57.686 58.200 -0.047 0.000 1.116 103 S CB -0.123 63.042 63.200 -0.059 0.000 0.977 103 S HN 0.398 nan 8.310 nan 0.000 0.480 104 I N 6.016 126.568 120.570 -0.030 0.000 2.331 104 I HA 0.426 4.596 4.170 0.000 0.000 0.292 104 I C -0.241 175.868 176.117 -0.012 0.000 0.998 104 I CA -0.432 60.856 61.300 -0.020 0.000 1.267 104 I CB 1.224 39.229 38.000 0.009 0.000 1.386 104 I HN 0.471 nan 8.210 nan 0.000 0.476 105 I N 6.711 127.269 120.570 -0.019 0.000 2.436 105 I HA 0.342 4.512 4.170 0.000 0.000 0.289 105 I C -0.102 176.032 176.117 0.029 0.000 1.010 105 I CA -0.612 60.685 61.300 -0.006 0.000 1.098 105 I CB 1.999 39.985 38.000 -0.023 0.000 1.266 105 I HN 0.589 nan 8.210 nan 0.000 0.434 106 M N 5.882 125.508 119.600 0.044 0.000 2.233 106 M HA 0.330 4.810 4.480 0.000 0.000 0.350 106 M C -0.110 176.234 176.300 0.074 0.000 1.176 106 M CA -0.090 55.258 55.300 0.081 0.000 1.150 106 M CB 0.723 33.379 32.600 0.093 0.000 1.530 106 M HN 0.505 nan 8.290 nan 0.000 0.459 107 R N 3.082 123.637 120.500 0.091 0.000 2.298 107 R HA 0.435 4.776 4.340 0.000 0.000 0.310 107 R C -0.790 175.596 176.300 0.143 0.000 1.068 107 R CA 0.072 56.272 56.100 0.167 0.000 0.957 107 R CB 0.714 31.039 30.300 0.043 0.000 1.003 107 R HN 0.779 nan 8.270 nan 0.000 0.454 108 A N 4.704 127.670 122.820 0.242 0.000 3.355 108 A HA 0.223 4.544 4.320 0.000 0.000 0.290 108 A C -1.315 176.462 177.584 0.320 0.000 0.973 108 A CA -0.558 51.585 52.037 0.175 0.000 0.933 108 A CB 0.311 19.269 19.000 -0.069 0.000 1.138 108 A HN 0.573 nan 8.150 nan 0.000 0.490 109 Y N 0.863 121.223 120.300 0.099 0.000 2.319 109 Y HA 0.267 4.817 4.550 0.000 0.000 0.328 109 Y C 1.266 177.254 175.900 0.147 0.000 1.133 109 Y CA -0.826 57.344 58.100 0.117 0.000 1.265 109 Y CB 0.685 39.202 38.460 0.095 0.000 1.218 109 Y HN 0.337 nan 8.280 nan 0.000 0.508 110 L N 1.390 122.741 121.223 0.215 0.000 2.127 110 L HA 0.103 4.443 4.340 0.000 0.000 0.203 110 L C 1.354 178.208 176.870 -0.027 0.000 1.080 110 L CA 1.237 56.144 54.840 0.111 0.000 0.768 110 L CB -1.620 40.439 42.059 0.000 0.000 0.924 110 L HN 0.757 nan 8.230 nan 0.000 0.444 111 E N 0.108 120.298 120.200 -0.017 0.000 2.447 111 E HA 0.699 5.049 4.350 0.000 0.000 0.251 111 E C -0.091 176.547 176.600 0.063 0.000 0.910 111 E CA -0.023 56.316 56.400 -0.103 0.000 0.841 111 E CB 0.720 30.332 29.700 -0.147 0.000 1.403 111 E HN 0.170 nan 8.360 nan 0.000 0.400 120 K N 3.232 123.488 120.400 -0.241 0.000 2.439 120 K HA 0.406 4.726 4.320 0.000 0.000 0.197 120 K C 1.057 177.343 176.600 -0.524 0.000 1.041 120 K CA 1.001 57.135 56.287 -0.256 0.000 0.970 120 K CB 0.294 32.772 32.500 -0.037 0.000 0.773 120 K HN 0.569 nan 8.250 nan 0.000 0.479 121 G N 0.253 108.319 108.800 -1.223 0.000 2.346 121 G HA2 -0.090 3.871 3.960 0.000 0.000 0.294 121 G HA3 -0.090 3.871 3.960 0.000 0.000 0.294 121 G C -0.652 173.468 174.900 -1.301 0.000 1.294 121 G CA -0.796 43.526 45.100 -1.297 0.000 0.962 121 G HN -0.008 nan 8.290 nan 0.000 0.508 122 L N 0.186 121.059 121.223 -0.583 0.000 2.354 122 L HA 0.388 4.728 4.340 0.000 0.000 0.212 122 L C 2.510 179.314 176.870 -0.109 0.000 1.091 122 L CA 0.899 55.674 54.840 -0.108 0.000 0.828 122 L CB -0.189 41.934 42.059 0.106 0.000 0.973 122 L HN 0.590 nan 8.230 nan 0.000 0.461 123 I N -0.223 120.247 120.570 -0.166 0.000 2.193 123 I HA -0.168 4.002 4.170 0.000 0.000 0.240 123 I C 2.129 178.185 176.117 -0.103 0.000 1.084 123 I CA 0.940 62.157 61.300 -0.138 0.000 1.365 123 I CB -1.657 36.248 38.000 -0.159 0.000 1.064 123 I HN 0.314 nan 8.210 nan 0.000 0.410 124 N N 0.914 119.546 118.700 -0.114 0.000 2.022 124 N HA -0.169 4.571 4.740 0.000 0.000 0.194 124 N C 0.667 176.193 175.510 0.026 0.000 1.057 124 N CA 1.491 54.545 53.050 0.007 0.000 0.849 124 N CB -0.289 38.220 38.487 0.036 0.000 1.044 124 N HN 0.349 nan 8.380 nan 0.000 0.424 125 D N 1.022 121.348 120.400 -0.124 0.000 2.434 125 D HA 0.190 4.830 4.640 0.000 0.000 0.275 125 D C -1.975 174.350 176.300 0.042 0.000 1.172 125 D CA -2.108 51.808 54.000 -0.141 0.000 0.916 125 D CB 1.236 41.842 40.800 -0.324 0.000 1.041 125 D HN 0.034 nan 8.370 nan 0.000 0.501 126 P HA -0.045 nan 4.420 nan 0.000 0.223 126 P C 0.152 177.546 177.300 0.157 0.000 1.151 126 P CA 0.701 63.882 63.100 0.135 0.000 0.787 126 P CB 0.544 32.279 31.700 0.057 0.000 0.788 127 D N -0.304 120.157 120.400 0.101 0.000 2.340 127 D HA 0.029 4.669 4.640 0.000 0.000 0.217 127 D C 0.488 176.833 176.300 0.076 0.000 1.081 127 D CA -0.311 53.731 54.000 0.070 0.000 0.842 127 D CB 0.098 40.912 40.800 0.024 0.000 0.934 127 D HN -0.154 nan 8.370 nan 0.000 0.511 128 V N 2.915 122.935 119.914 0.177 0.000 5.827 128 V HA -0.323 3.797 4.120 0.000 0.000 0.194 128 V C -0.072 176.035 176.094 0.023 0.000 0.697 128 V CA 1.499 63.886 62.300 0.144 0.000 0.531 128 V CB -1.282 30.457 31.823 -0.140 0.000 0.266 128 V HN 0.530 nan 8.190 nan 0.000 0.447 129 N N 1.138 119.840 118.700 0.002 0.000 1.986 129 N HA 0.165 4.906 4.740 0.000 0.000 0.227 129 N C 0.486 175.953 175.510 -0.073 0.000 1.387 129 N CA 0.464 53.495 53.050 -0.033 0.000 0.810 129 N CB -0.073 38.395 38.487 -0.031 0.000 1.140 129 N HN 0.753 nan 8.380 nan 0.000 0.504 130 N N -0.910 117.708 118.700 -0.137 0.000 2.980 130 N HA -0.200 4.540 4.740 0.000 0.000 0.213 130 N C -0.510 174.690 175.510 -0.516 0.000 0.892 130 N CA 1.593 54.485 53.050 -0.263 0.000 1.025 130 N CB -1.715 36.717 38.487 -0.093 0.000 1.030 130 N HN 0.650 nan 8.380 nan 0.000 0.585 131 T N -2.348 111.976 114.554 -0.383 0.000 2.788 131 T HA 0.581 4.932 4.350 0.000 0.000 0.280 131 T C 0.184 174.498 174.700 -0.643 0.000 0.984 131 T CA -0.188 61.725 62.100 -0.312 0.000 0.972 131 T CB 0.621 69.430 68.868 -0.097 0.000 1.039 131 T HN 0.127 nan 8.240 nan 0.000 0.530 132 F N 0.450 120.401 119.950 0.002 0.000 2.563 132 F HA 0.630 5.158 4.527 0.000 0.000 0.316 132 F C 0.585 176.377 175.800 -0.014 0.000 1.076 132 F CA -1.061 56.931 58.000 -0.014 0.000 0.921 132 F CB 1.984 40.967 39.000 -0.029 0.000 1.209 132 F HN 0.605 nan 8.300 nan 0.000 0.462 133 N N 2.331 121.114 118.700 0.137 0.000 3.091 133 N HA 0.172 4.912 4.740 0.000 0.000 0.185 133 N C 0.317 175.846 175.510 0.032 0.000 1.398 133 N CA 0.131 53.222 53.050 0.068 0.000 0.938 133 N CB 0.079 38.587 38.487 0.035 0.000 1.605 133 N HN 0.635 nan 8.380 nan 0.000 0.597 134 I N 0.153 120.740 120.570 0.028 0.000 2.194 134 I HA -0.298 3.872 4.170 0.000 0.000 0.246 134 I C 1.957 178.038 176.117 -0.059 0.000 1.093 134 I CA 0.847 62.128 61.300 -0.031 0.000 1.355 134 I CB -0.039 37.929 38.000 -0.055 0.000 1.046 134 I HN 0.365 nan 8.210 nan 0.000 0.413 135 N N 1.051 119.731 118.700 -0.033 0.000 2.061 135 N HA -0.248 4.492 4.740 0.000 0.000 0.193 135 N C 1.856 177.350 175.510 -0.026 0.000 1.030 135 N CA 1.482 54.514 53.050 -0.029 0.000 0.856 135 N CB -0.279 38.209 38.487 0.001 0.000 1.023 135 N HN 0.415 nan 8.380 nan 0.000 0.424 136 K N 0.506 120.899 120.400 -0.012 0.000 2.155 136 K HA -0.044 4.276 4.320 0.000 0.000 0.203 136 K C 2.004 178.592 176.600 -0.021 0.000 1.052 136 K CA 1.143 57.426 56.287 -0.007 0.000 0.948 136 K CB -0.239 32.264 32.500 0.005 0.000 0.728 136 K HN 0.117 nan 8.250 nan 0.000 0.448 137 G N 1.513 110.293 108.800 -0.033 0.000 2.421 137 G HA2 -0.230 3.730 3.960 0.000 0.000 0.216 137 G HA3 -0.230 3.730 3.960 0.000 0.000 0.216 137 G C 1.463 176.307 174.900 -0.093 0.000 1.171 137 G CA 0.654 45.724 45.100 -0.051 0.000 0.775 137 G HN 0.211 nan 8.290 nan 0.000 0.543 138 L N -0.255 120.891 121.223 -0.127 0.000 2.131 138 L HA -0.110 4.230 4.340 0.000 0.000 0.210 138 L C 3.118 179.923 176.870 -0.107 0.000 1.092 138 L CA 1.042 55.778 54.840 -0.174 0.000 0.759 138 L CB -0.365 41.542 42.059 -0.254 0.000 0.903 138 L HN 0.294 nan 8.230 nan 0.000 0.435 139 Q N -0.686 119.078 119.800 -0.059 0.000 2.046 139 Q HA -0.165 4.176 4.340 0.000 0.000 0.200 139 Q C 2.459 178.436 176.000 -0.037 0.000 0.975 139 Q CA 1.894 57.679 55.803 -0.029 0.000 0.836 139 Q CB -0.017 28.716 28.738 -0.008 0.000 0.896 139 Q HN 0.410 nan 8.270 nan 0.000 0.428 140 S N 0.790 116.470 115.700 -0.034 0.000 2.353 140 S HA -0.232 4.238 4.470 0.000 0.000 0.222 140 S C 2.050 176.619 174.600 -0.052 0.000 1.035 140 S CA 1.079 59.268 58.200 -0.019 0.000 1.025 140 S CB -0.514 62.689 63.200 0.006 0.000 0.902 140 S HN 0.525 nan 8.310 nan 0.000 0.440 141 A N 1.915 124.663 122.820 -0.120 0.000 1.869 141 A HA -0.237 4.084 4.320 0.000 0.000 0.218 141 A C 2.127 179.474 177.584 -0.395 0.000 1.203 141 A CA 2.083 53.954 52.037 -0.276 0.000 0.638 141 A CB -0.719 18.067 19.000 -0.357 0.000 0.831 141 A HN 0.451 nan 8.150 nan 0.000 0.450 142 R N -1.232 119.104 120.500 -0.274 0.000 2.092 142 R HA -0.187 4.153 4.340 0.000 0.000 0.231 142 R C 2.435 178.720 176.300 -0.026 0.000 1.119 142 R CA 1.754 57.747 56.100 -0.178 0.000 0.970 142 R CB -0.234 30.024 30.300 -0.070 0.000 0.864 142 R HN 0.587 nan 8.270 nan 0.000 0.440 143 Q N 0.802 120.596 119.800 -0.010 0.000 2.050 143 Q HA -0.173 4.168 4.340 0.000 0.000 0.202 143 Q C 1.948 177.994 176.000 0.077 0.000 0.980 143 Q CA 1.669 57.492 55.803 0.033 0.000 0.840 143 Q CB -0.449 28.302 28.738 0.022 0.000 0.898 143 Q HN 0.352 nan 8.270 nan 0.000 0.424 144 L N -0.414 120.862 121.223 0.089 0.000 1.971 144 L HA -0.160 4.180 4.340 0.000 0.000 0.215 144 L C 1.956 179.003 176.870 0.295 0.000 1.072 144 L CA 1.936 56.877 54.840 0.170 0.000 0.758 144 L CB -0.951 41.228 42.059 0.201 0.000 0.889 144 L HN 0.247 nan 8.230 nan 0.000 0.433 145 F N -0.686 119.275 119.950 0.017 0.000 2.161 145 F HA -0.192 4.335 4.527 0.000 0.000 0.300 145 F C 2.493 178.302 175.800 0.016 0.000 1.089 145 F CA 1.372 59.380 58.000 0.015 0.000 1.282 145 F CB -1.397 37.610 39.000 0.011 0.000 1.010 145 F HN -0.028 nan 8.300 nan 0.000 0.485 146 V N 0.204 120.248 119.914 0.218 0.000 2.307 146 V HA -0.267 3.853 4.120 0.000 0.000 0.245 146 V C 2.234 178.381 176.094 0.088 0.000 1.045 146 V CA 1.779 64.153 62.300 0.124 0.000 1.024 146 V CB -0.669 31.206 31.823 0.087 0.000 0.651 146 V HN 0.279 nan 8.190 nan 0.000 0.449 147 N N 0.476 119.228 118.700 0.087 0.000 2.061 147 N HA -0.153 4.587 4.740 0.000 0.000 0.193 147 N C 1.796 177.336 175.510 0.050 0.000 1.030 147 N CA 1.588 54.673 53.050 0.060 0.000 0.856 147 N CB -0.476 38.045 38.487 0.056 0.000 1.023 147 N HN 0.394 nan 8.380 nan 0.000 0.424 148 L N 0.608 121.866 121.223 0.058 0.000 1.973 148 L HA -0.136 4.205 4.340 0.000 0.000 0.208 148 L C 2.613 179.493 176.870 0.017 0.000 1.073 148 L CA 1.785 56.644 54.840 0.031 0.000 0.746 148 L CB -1.395 40.672 42.059 0.013 0.000 0.891 148 L HN 0.287 nan 8.230 nan 0.000 0.433 149 T N -2.936 111.626 114.554 0.014 0.000 2.897 149 T HA -0.215 4.135 4.350 0.000 0.000 0.271 149 T C 1.544 176.256 174.700 0.020 0.000 1.084 149 T CA 1.688 63.793 62.100 0.008 0.000 1.123 149 T CB -0.656 68.220 68.868 0.013 0.000 0.865 149 T HN 0.246 nan 8.240 nan 0.000 0.496 150 N N 1.941 120.658 118.700 0.028 0.000 2.309 150 N HA -0.004 4.736 4.740 0.000 0.000 0.182 150 N C 1.581 177.101 175.510 0.017 0.000 1.018 150 N CA 1.124 54.189 53.050 0.026 0.000 0.876 150 N CB -0.547 37.958 38.487 0.030 0.000 0.972 150 N HN 0.823 nan 8.380 nan 0.000 0.434 151 I N -4.155 116.423 120.570 0.014 0.000 3.810 151 I HA 0.426 4.596 4.170 0.000 0.000 0.322 151 I C 0.919 177.039 176.117 0.006 0.000 1.288 151 I CA 0.306 61.610 61.300 0.008 0.000 1.143 151 I CB -0.324 37.678 38.000 0.003 0.000 1.012 151 I HN 0.089 nan 8.210 nan 0.000 0.423 152 G N 1.999 110.804 108.800 0.008 0.000 2.141 152 G HA2 -0.260 3.700 3.960 0.000 0.000 0.242 152 G HA3 -0.260 3.700 3.960 0.000 0.000 0.242 152 G C -0.323 174.579 174.900 0.004 0.000 0.982 152 G CA 0.182 45.286 45.100 0.006 0.000 0.662 152 G HN 0.416 nan 8.290 nan 0.000 0.527 153 L N 1.726 122.950 121.223 0.002 0.000 2.276 153 L HA 0.700 5.040 4.340 0.000 0.000 0.286 153 L C -1.978 174.885 176.870 -0.012 0.000 1.024 153 L CA -2.550 52.291 54.840 0.002 0.000 0.826 153 L CB 1.055 43.120 42.059 0.010 0.000 1.211 153 L HN -0.119 nan 8.230 nan 0.000 0.422 154 P HA 0.255 nan 4.420 nan 0.000 0.271 154 P C -0.934 176.330 177.300 -0.060 0.000 1.233 154 P CA 0.076 63.155 63.100 -0.035 0.000 0.789 154 P CB 0.539 32.228 31.700 -0.019 0.000 0.951 155 I N -2.620 117.877 120.570 -0.121 0.000 2.969 155 I HA 0.903 5.073 4.170 0.000 0.000 0.307 155 I C -0.431 175.576 176.117 -0.184 0.000 1.149 155 I CA -1.083 60.109 61.300 -0.181 0.000 1.008 155 I CB 2.536 40.308 38.000 -0.381 0.000 1.232 155 I HN 0.341 nan 8.210 nan 0.000 0.435 156 G N 1.209 109.950 108.800 -0.098 0.000 2.563 156 G HA2 0.679 4.639 3.960 0.000 0.000 0.302 156 G HA3 0.679 4.639 3.960 0.000 0.000 0.302 156 G C -1.678 173.123 174.900 -0.165 0.000 1.301 156 G CA -0.601 44.494 45.100 -0.009 0.000 0.965 156 G HN 0.773 nan 8.290 nan 0.000 0.480 157 S N -0.868 114.580 115.700 -0.420 0.000 2.625 157 S HA 0.521 4.992 4.470 0.000 0.000 0.271 157 S C -1.298 172.777 174.600 -0.875 0.000 1.161 157 S CA -0.657 57.144 58.200 -0.665 0.000 0.820 157 S CB 1.894 64.954 63.200 -0.234 0.000 1.137 157 S HN 0.716 nan 8.310 nan 0.000 0.470 158 E N 1.629 121.235 120.200 -0.991 0.000 2.283 158 E HA 0.263 4.613 4.350 0.000 0.000 0.278 158 E C -0.512 175.929 176.600 -0.265 0.000 1.027 158 E CA -0.546 55.515 56.400 -0.565 0.000 0.843 158 E CB 0.515 30.018 29.700 -0.327 0.000 1.062 158 E HN 0.472 nan 8.360 nan 0.000 0.401 159 M N 5.717 125.208 119.600 -0.180 0.000 3.213 159 M HA 0.084 4.565 4.480 0.000 0.000 0.275 159 M C 1.041 177.354 176.300 0.023 0.000 1.424 159 M CA 0.186 55.450 55.300 -0.060 0.000 1.561 159 M CB -0.840 31.735 32.600 -0.043 0.000 1.109 159 M HN 0.642 nan 8.290 nan 0.000 0.552 160 L N 0.350 121.578 121.223 0.008 0.000 1.950 160 L HA 0.008 4.348 4.340 0.000 0.000 0.210 160 L C 1.247 178.186 176.870 0.115 0.000 1.079 160 L CA 1.687 56.568 54.840 0.069 0.000 0.754 160 L CB -0.916 41.147 42.059 0.007 0.000 0.889 160 L HN 0.435 nan 8.230 nan 0.000 0.433 161 D N -1.316 119.094 120.400 0.017 0.000 2.361 161 D HA 0.104 4.744 4.640 0.000 0.000 0.239 161 D C 0.899 177.150 176.300 -0.081 0.000 1.200 161 D CA 0.773 54.759 54.000 -0.024 0.000 0.915 161 D CB 1.757 42.539 40.800 -0.031 0.000 1.170 161 D HN 0.339 nan 8.370 nan 0.000 0.444 162 T N 1.032 115.523 114.554 -0.104 0.000 3.069 162 T HA 0.198 4.548 4.350 0.000 0.000 0.252 162 T C 1.616 176.321 174.700 0.009 0.000 1.053 162 T CA 0.060 62.086 62.100 -0.122 0.000 0.964 162 T CB 0.004 68.772 68.868 -0.166 0.000 1.005 162 T HN 0.381 nan 8.240 nan 0.000 0.532 163 I N -0.845 119.745 120.570 0.033 0.000 4.033 163 I HA 0.138 4.309 4.170 0.000 0.000 0.296 163 I C 2.392 178.599 176.117 0.151 0.000 1.210 163 I CA 0.060 61.421 61.300 0.102 0.000 1.341 163 I CB -0.202 37.856 38.000 0.097 0.000 1.369 163 I HN 0.111 nan 8.210 nan 0.000 0.453 164 S N 1.713 117.451 115.700 0.065 0.000 2.393 164 S HA -0.177 4.293 4.470 0.000 0.000 0.234 164 S C -0.509 174.178 174.600 0.145 0.000 1.064 164 S CA 2.304 60.525 58.200 0.036 0.000 1.088 164 S CB -1.018 62.157 63.200 -0.041 0.000 0.939 164 S HN 0.155 nan 8.310 nan 0.000 0.448 165 P HA -0.139 nan 4.420 nan 0.000 0.216 165 P C 1.537 178.936 177.300 0.165 0.000 1.154 165 P CA 1.219 64.406 63.100 0.145 0.000 0.865 165 P CB -0.145 31.627 31.700 0.120 0.000 0.789 166 Q N -1.804 118.087 119.800 0.152 0.000 2.268 166 Q HA -0.205 4.135 4.340 0.000 0.000 0.210 166 Q C 1.704 177.681 176.000 -0.038 0.000 0.988 166 Q CA 1.655 57.480 55.803 0.036 0.000 0.883 166 Q CB -0.813 27.897 28.738 -0.046 0.000 0.911 166 Q HN 0.497 nan 8.270 nan 0.000 0.430 167 Y N -1.146 119.146 120.300 -0.013 0.000 2.500 167 Y HA 0.088 4.638 4.550 0.000 0.000 0.270 167 Y C 1.724 177.603 175.900 -0.035 0.000 1.134 167 Y CA 0.423 58.502 58.100 -0.035 0.000 1.293 167 Y CB 0.457 38.879 38.460 -0.063 0.000 1.063 167 Y HN -0.006 nan 8.280 nan 0.000 0.534 168 L N -2.485 118.829 121.223 0.150 0.000 3.327 168 L HA 0.400 4.741 4.340 0.000 0.000 0.299 168 L C 2.006 179.015 176.870 0.232 0.000 1.201 168 L CA 0.368 55.294 54.840 0.144 0.000 1.059 168 L CB -0.198 41.880 42.059 0.033 0.000 1.488 168 L HN -0.069 nan 8.230 nan 0.000 0.609 169 A N 1.354 124.307 122.820 0.222 0.000 2.131 169 A HA -0.225 4.095 4.320 0.000 0.000 0.220 169 A C 1.917 179.666 177.584 0.274 0.000 1.158 169 A CA 1.976 54.202 52.037 0.315 0.000 0.665 169 A CB -0.462 18.689 19.000 0.252 0.000 0.795 169 A HN 0.627 nan 8.150 nan 0.000 0.460 170 D N -0.378 120.129 120.400 0.177 0.000 2.323 170 D HA -0.025 4.615 4.640 0.000 0.000 0.209 170 D C 1.383 177.763 176.300 0.133 0.000 0.973 170 D CA 0.606 54.690 54.000 0.139 0.000 0.874 170 D CB -0.252 40.600 40.800 0.087 0.000 0.930 170 D HN 0.509 nan 8.370 nan 0.000 0.521 171 L N 0.457 121.775 121.223 0.158 0.000 2.664 171 L HA 0.205 4.545 4.340 0.000 0.000 0.233 171 L C 0.417 177.301 176.870 0.023 0.000 1.113 171 L CA -0.168 54.749 54.840 0.128 0.000 0.896 171 L CB 1.028 43.225 42.059 0.230 0.000 1.163 171 L HN -0.204 nan 8.230 nan 0.000 0.497 172 V N -0.498 119.408 119.914 -0.014 0.000 2.509 172 V HA 0.172 4.292 4.120 0.000 0.000 0.284 172 V C 0.920 176.782 176.094 -0.386 0.000 1.047 172 V CA 0.197 62.322 62.300 -0.292 0.000 0.952 172 V CB 1.714 33.270 31.823 -0.444 0.000 0.988 172 V HN 0.123 nan 8.190 nan 0.000 0.469 173 S N 3.048 118.532 115.700 -0.361 0.000 2.506 173 S HA 0.303 4.773 4.470 0.000 0.000 0.219 173 S C -0.161 174.367 174.600 -0.121 0.000 1.031 173 S CA 0.133 58.234 58.200 -0.165 0.000 0.911 173 S CB 0.288 63.465 63.200 -0.039 0.000 0.812 173 S HN 0.625 nan 8.310 nan 0.000 0.497 174 F N 1.054 120.735 119.950 -0.448 0.000 2.581 174 F HA 0.692 5.219 4.527 0.000 0.000 0.311 174 F C -0.558 175.025 175.800 -0.361 0.000 1.113 174 F CA -0.807 57.047 58.000 -0.243 0.000 0.935 174 F CB 1.180 40.152 39.000 -0.048 0.000 1.232 174 F HN -0.048 nan 8.300 nan 0.000 0.445 175 G N 3.375 111.576 108.800 -0.999 0.000 2.544 175 G HA2 0.713 4.673 3.960 0.000 0.000 0.313 175 G HA3 0.713 4.673 3.960 0.000 0.000 0.313 175 G C -1.884 172.303 174.900 -1.189 0.000 1.316 175 G CA -0.621 43.967 45.100 -0.853 0.000 0.944 175 G HN 0.998 nan 8.290 nan 0.000 0.489 176 A N 2.782 125.024 122.820 -0.964 0.000 2.342 176 A HA 0.744 5.065 4.320 0.000 0.000 0.323 176 A C -0.461 176.919 177.584 -0.339 0.000 1.125 176 A CA -0.625 51.068 52.037 -0.573 0.000 0.785 176 A CB 0.979 19.877 19.000 -0.170 0.000 1.221 176 A HN 0.557 nan 8.150 nan 0.000 0.463 177 I N 2.871 123.248 120.570 -0.323 0.000 2.321 177 I HA 0.286 4.456 4.170 0.000 0.000 0.291 177 I C 1.254 177.337 176.117 -0.057 0.000 0.998 177 I CA -0.011 61.181 61.300 -0.180 0.000 1.227 177 I CB 0.570 38.471 38.000 -0.165 0.000 1.368 177 I HN 0.808 nan 8.210 nan 0.000 0.466 178 G N 4.206 112.977 108.800 -0.049 0.000 2.690 178 G HA2 0.224 4.184 3.960 0.000 0.000 0.239 178 G HA3 0.224 4.184 3.960 0.000 0.000 0.239 178 G C 1.006 175.897 174.900 -0.015 0.000 1.233 178 G CA 0.265 45.353 45.100 -0.021 0.000 0.847 178 G HN 0.789 nan 8.290 nan 0.000 0.588 179 A N 0.607 123.422 122.820 -0.010 0.000 1.933 179 A HA -0.066 4.254 4.320 0.000 0.000 0.218 179 A C 2.375 179.943 177.584 -0.026 0.000 1.175 179 A CA 1.410 53.448 52.037 0.002 0.000 0.628 179 A CB -0.241 18.760 19.000 0.002 0.000 0.814 179 A HN 0.662 nan 8.150 nan 0.000 0.444 180 R N -0.528 119.940 120.500 -0.053 0.000 2.316 180 R HA -0.032 4.308 4.340 0.000 0.000 0.202 180 R C 1.082 177.312 176.300 -0.118 0.000 1.029 180 R CA 1.401 57.459 56.100 -0.070 0.000 1.018 180 R CB -0.167 30.092 30.300 -0.067 0.000 0.888 180 R HN 0.720 nan 8.270 nan 0.000 0.471 181 T N -5.448 109.009 114.554 -0.161 0.000 3.016 181 T HA 0.088 4.438 4.350 0.000 0.000 0.271 181 T C 1.521 176.135 174.700 -0.143 0.000 0.968 181 T CA -0.188 61.736 62.100 -0.294 0.000 0.891 181 T CB 0.516 68.928 68.868 -0.760 0.000 1.149 181 T HN -0.137 nan 8.240 nan 0.000 0.524 182 T N 2.798 117.342 114.554 -0.015 0.000 2.802 182 T HA -0.121 4.230 4.350 0.000 0.000 0.269 182 T C 1.593 176.271 174.700 -0.037 0.000 1.062 182 T CA 1.612 63.761 62.100 0.081 0.000 1.133 182 T CB -0.254 68.670 68.868 0.092 0.000 0.852 182 T HN 0.558 nan 8.240 nan 0.000 0.485 183 E N 0.565 120.735 120.200 -0.050 0.000 2.442 183 E HA 0.100 4.450 4.350 0.000 0.000 0.195 183 E C 0.824 177.395 176.600 -0.048 0.000 1.030 183 E CA -0.226 56.137 56.400 -0.062 0.000 0.869 183 E CB 0.209 29.880 29.700 -0.048 0.000 0.857 183 E HN 0.180 nan 8.360 nan 0.000 0.505 184 S N 1.287 116.971 115.700 -0.026 0.000 2.466 184 S HA -0.059 4.411 4.470 0.000 0.000 0.286 184 S C 0.999 175.614 174.600 0.026 0.000 1.221 184 S CA -0.287 57.930 58.200 0.028 0.000 1.091 184 S CB 0.890 64.159 63.200 0.116 0.000 0.956 184 S HN 0.097 nan 8.310 nan 0.000 0.501 185 Q N 4.707 124.490 119.800 -0.028 0.000 2.112 185 Q HA -0.139 4.202 4.340 0.000 0.000 0.206 185 Q C 1.663 177.583 176.000 -0.134 0.000 0.987 185 Q CA 2.035 57.785 55.803 -0.089 0.000 0.858 185 Q CB -0.550 28.141 28.738 -0.077 0.000 0.905 185 Q HN 0.811 nan 8.270 nan 0.000 0.420 186 L N -0.293 120.873 121.223 -0.094 0.000 2.042 186 L HA -0.192 4.148 4.340 0.000 0.000 0.210 186 L C 1.744 178.420 176.870 -0.324 0.000 1.076 186 L CA 2.173 56.883 54.840 -0.215 0.000 0.749 186 L CB -0.613 41.349 42.059 -0.161 0.000 0.893 186 L HN 0.385 nan 8.230 nan 0.000 0.432 187 H N -1.498 117.483 119.070 -0.148 0.000 2.502 187 H HA 0.080 4.636 4.556 0.000 0.000 0.283 187 H C 2.241 177.551 175.328 -0.030 0.000 1.015 187 H CA 0.904 56.896 56.048 -0.093 0.000 1.298 187 H CB 0.043 29.799 29.762 -0.010 0.000 1.411 187 H HN 0.284 nan 8.280 nan 0.000 0.556 188 R N 0.422 120.937 120.500 0.025 0.000 2.075 188 R HA -0.049 4.291 4.340 0.000 0.000 0.226 188 R C 1.811 178.027 176.300 -0.140 0.000 1.114 188 R CA 1.179 57.282 56.100 0.005 0.000 0.972 188 R CB 0.066 30.282 30.300 -0.140 0.000 0.869 188 R HN 0.481 nan 8.270 nan 0.000 0.437 189 E N 0.844 120.820 120.200 -0.374 0.000 2.072 189 E HA -0.202 4.148 4.350 0.000 0.000 0.191 189 E C 1.958 178.343 176.600 -0.359 0.000 0.985 189 E CA 0.941 57.070 56.400 -0.452 0.000 0.801 189 E CB -0.133 29.239 29.700 -0.547 0.000 0.750 189 E HN 0.115 nan 8.360 nan 0.000 0.452 190 L N 1.133 122.042 121.223 -0.523 0.000 2.046 190 L HA -0.127 4.213 4.340 0.000 0.000 0.208 190 L C 2.238 179.042 176.870 -0.111 0.000 1.077 190 L CA 2.003 56.607 54.840 -0.393 0.000 0.747 190 L CB -0.460 41.370 42.059 -0.382 0.000 0.896 190 L HN 0.034 nan 8.230 nan 0.000 0.432 191 A N -0.779 122.014 122.820 -0.046 0.000 1.969 191 A HA -0.172 4.148 4.320 0.000 0.000 0.218 191 A C 2.398 180.005 177.584 0.039 0.000 1.169 191 A CA 1.568 53.603 52.037 -0.003 0.000 0.635 191 A CB -1.094 17.973 19.000 0.110 0.000 0.810 191 A HN 0.676 nan 8.150 nan 0.000 0.445 192 S N -1.148 114.622 115.700 0.117 0.000 2.595 192 S HA 0.180 4.650 4.470 0.000 0.000 0.235 192 S C 1.277 175.952 174.600 0.124 0.000 0.974 192 S CA 1.024 59.328 58.200 0.174 0.000 0.942 192 S CB -0.293 63.126 63.200 0.363 0.000 0.766 192 S HN 0.753 nan 8.310 nan 0.000 0.536 193 G N 0.353 109.207 108.800 0.091 0.000 3.695 193 G HA2 0.444 4.404 3.960 0.000 0.000 0.277 193 G HA3 0.444 4.404 3.960 0.000 0.000 0.277 193 G C -0.033 174.826 174.900 -0.069 0.000 1.001 193 G CA -0.489 44.648 45.100 0.063 0.000 0.837 193 G HN 0.408 nan 8.290 nan 0.000 0.492 194 L N 1.062 122.166 121.223 -0.197 0.000 2.375 194 L HA 0.280 4.620 4.340 0.000 0.000 0.271 194 L C 0.887 177.417 176.870 -0.566 0.000 1.107 194 L CA -0.479 54.056 54.840 -0.509 0.000 0.806 194 L CB 1.757 43.349 42.059 -0.779 0.000 1.146 194 L HN -0.033 nan 8.230 nan 0.000 0.447 195 S N 2.491 117.793 115.700 -0.663 0.000 2.763 195 S HA 0.257 4.727 4.470 0.000 0.000 0.237 195 S C -0.488 174.040 174.600 -0.121 0.000 0.966 195 S CA -0.175 57.852 58.200 -0.288 0.000 1.017 195 S CB -0.844 62.315 63.200 -0.068 0.000 0.780 195 S HN 0.451 nan 8.310 nan 0.000 0.476 196 F N -2.365 117.640 119.950 0.092 0.000 2.817 196 F HA 0.636 5.164 4.527 0.000 0.000 0.317 196 F C -3.548 172.357 175.800 0.176 0.000 1.168 196 F CA -3.302 54.782 58.000 0.140 0.000 0.911 196 F CB -0.143 38.920 39.000 0.105 0.000 1.337 196 F HN -0.332 nan 8.300 nan 0.000 0.464 197 P HA 0.339 nan 4.420 nan 0.000 0.271 197 P C -1.044 176.530 177.300 0.457 0.000 1.216 197 P CA -0.188 63.240 63.100 0.547 0.000 0.776 197 P CB 1.173 33.235 31.700 0.604 0.000 0.881 198 V N 3.238 123.261 119.914 0.182 0.000 2.487 198 V HA 0.620 4.740 4.120 0.000 0.000 0.298 198 V C 0.626 176.340 176.094 -0.634 0.000 1.028 198 V CA -0.500 61.660 62.300 -0.234 0.000 0.860 198 V CB 1.860 33.474 31.823 -0.350 0.000 0.991 198 V HN 0.696 nan 8.190 nan 0.000 0.427 199 G N 3.408 111.768 108.800 -0.734 0.000 2.335 199 G HA2 0.617 4.578 3.960 0.000 0.000 0.314 199 G HA3 0.617 4.578 3.960 0.000 0.000 0.314 199 G C -1.100 173.475 174.900 -0.543 0.000 1.129 199 G CA -0.248 44.301 45.100 -0.918 0.000 0.912 199 G HN 0.413 nan 8.290 nan 0.000 0.443 200 F N 2.141 121.959 119.950 -0.220 0.000 2.385 200 F HA 0.351 4.878 4.527 0.000 0.000 0.360 200 F C 1.069 176.860 175.800 -0.015 0.000 1.122 200 F CA -0.583 57.367 58.000 -0.083 0.000 1.090 200 F CB 1.641 40.607 39.000 -0.056 0.000 1.150 200 F HN 0.190 nan 8.300 nan 0.000 0.472 201 K N 3.631 124.134 120.400 0.172 0.000 2.258 201 K HA 0.116 4.436 4.320 0.000 0.000 0.264 201 K C 0.401 177.079 176.600 0.130 0.000 1.007 201 K CA -0.577 55.797 56.287 0.146 0.000 0.941 201 K CB 0.586 33.155 32.500 0.114 0.000 0.966 201 K HN 0.688 nan 8.250 nan 0.000 0.480 202 N N 0.155 118.923 118.700 0.113 0.000 2.399 202 N HA 0.006 4.746 4.740 0.000 0.000 0.250 202 N C 0.313 175.858 175.510 0.058 0.000 1.272 202 N CA -0.483 52.616 53.050 0.082 0.000 0.928 202 N CB 0.305 38.840 38.487 0.080 0.000 1.158 202 N HN 0.537 nan 8.380 nan 0.000 0.463 203 G N -0.819 108.003 108.800 0.037 0.000 2.630 203 G HA2 0.021 3.981 3.960 0.000 0.000 0.236 203 G HA3 0.021 3.981 3.960 0.000 0.000 0.236 203 G C 1.223 176.139 174.900 0.025 0.000 1.248 203 G CA 0.126 45.239 45.100 0.022 0.000 0.844 203 G HN 0.735 nan 8.290 nan 0.000 0.588 204 T N -1.567 112.996 114.554 0.015 0.000 3.051 204 T HA -0.110 4.240 4.350 0.000 0.000 0.269 204 T C 1.311 176.022 174.700 0.020 0.000 1.127 204 T CA 1.325 63.435 62.100 0.017 0.000 1.107 204 T CB -0.049 68.822 68.868 0.006 0.000 0.898 204 T HN 0.590 nan 8.240 nan 0.000 0.517 205 D N 0.682 121.091 120.400 0.016 0.000 2.325 205 D HA 0.253 4.893 4.640 0.000 0.000 0.225 205 D C 1.599 177.910 176.300 0.018 0.000 1.096 205 D CA 0.293 54.301 54.000 0.014 0.000 0.844 205 D CB -0.695 40.110 40.800 0.008 0.000 0.925 205 D HN 0.494 nan 8.370 nan 0.000 0.513 206 G N 0.041 108.857 108.800 0.026 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 0.473 175.390 174.900 0.029 0.000 0.977 206 G CA 0.558 45.676 45.100 0.030 0.000 0.641 206 G HN 0.597 nan 8.290 nan 0.000 0.533 207 T N 0.015 114.583 114.554 0.024 0.000 2.899 207 T HA 0.673 5.024 4.350 0.000 0.000 0.284 207 T C 1.581 176.298 174.700 0.029 0.000 1.004 207 T CA -0.214 61.899 62.100 0.022 0.000 1.043 207 T CB 1.821 70.696 68.868 0.012 0.000 1.013 207 T HN 0.173 nan 8.240 nan 0.000 0.518 208 L N 0.589 121.830 121.223 0.030 0.000 2.556 208 L HA 0.136 4.476 4.340 0.000 0.000 0.226 208 L C 1.899 178.782 176.870 0.022 0.000 1.089 208 L CA -0.022 54.841 54.840 0.039 0.000 0.864 208 L CB -0.597 41.493 42.059 0.050 0.000 1.067 208 L HN 0.513 nan 8.230 nan 0.000 0.477 209 N N 1.364 120.071 118.700 0.011 0.000 2.060 209 N HA -0.217 4.523 4.740 0.000 0.000 0.195 209 N C 1.940 177.438 175.510 -0.021 0.000 1.028 209 N CA 1.968 55.017 53.050 -0.002 0.000 0.861 209 N CB -0.786 37.699 38.487 -0.004 0.000 1.029 209 N HN 0.319 nan 8.380 nan 0.000 0.428 210 V N -1.961 117.938 119.914 -0.025 0.000 2.407 210 V HA -0.061 4.059 4.120 0.000 0.000 0.248 210 V C 2.096 178.136 176.094 -0.090 0.000 1.055 210 V CA 1.811 64.078 62.300 -0.054 0.000 1.049 210 V CB -1.254 30.545 31.823 -0.040 0.000 0.662 210 V HN 0.319 nan 8.190 nan 0.000 0.455 211 A N 0.057 122.851 122.820 -0.043 0.000 1.968 211 A HA 0.024 4.344 4.320 0.000 0.000 0.217 211 A C 2.339 179.878 177.584 -0.074 0.000 1.169 211 A CA 1.713 53.725 52.037 -0.041 0.000 0.638 211 A CB -0.639 18.408 19.000 0.077 0.000 0.812 211 A HN 0.422 nan 8.150 nan 0.000 0.446 212 V N 0.744 120.640 119.914 -0.029 0.000 2.358 212 V HA -0.206 3.914 4.120 0.000 0.000 0.246 212 V C 2.039 178.096 176.094 -0.061 0.000 1.047 212 V CA 2.192 64.485 62.300 -0.011 0.000 1.035 212 V CB -0.692 31.140 31.823 0.015 0.000 0.658 212 V HN 0.509 nan 8.190 nan 0.000 0.452 213 D N 0.557 120.902 120.400 -0.092 0.000 2.144 213 D HA -0.113 4.527 4.640 0.000 0.000 0.199 213 D C 2.225 178.405 176.300 -0.200 0.000 0.984 213 D CA 1.529 55.464 54.000 -0.109 0.000 0.834 213 D CB -0.277 40.464 40.800 -0.097 0.000 0.955 213 D HN 0.447 nan 8.370 nan 0.000 0.465 214 A N 0.689 123.285 122.820 -0.373 0.000 1.877 214 A HA -0.203 4.117 4.320 0.000 0.000 0.216 214 A C 2.571 179.765 177.584 -0.649 0.000 1.186 214 A CA 1.402 52.983 52.037 -0.761 0.000 0.620 214 A CB -1.018 17.064 19.000 -1.530 0.000 0.822 214 A HN 0.347 nan 8.150 nan 0.000 0.443 215 C N -0.673 118.397 119.300 -0.383 0.000 2.429 215 C HA -0.119 4.341 4.460 0.000 0.000 0.277 215 C C 2.943 177.968 174.990 0.059 0.000 1.262 215 C CA 1.127 60.145 59.018 -0.000 0.000 1.733 215 C CB -1.200 26.612 27.740 0.120 0.000 2.010 215 C HN 0.615 nan 8.230 nan 0.000 0.483 216 Q N 0.820 120.634 119.800 0.024 0.000 2.050 216 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 216 Q C 2.562 178.658 176.000 0.160 0.000 0.980 216 Q CA 1.955 57.815 55.803 0.094 0.000 0.840 216 Q CB -0.728 28.041 28.738 0.053 0.000 0.898 216 Q HN 0.743 nan 8.270 nan 0.000 0.424 217 A N 1.409 124.264 122.820 0.057 0.000 1.877 217 A HA -0.050 4.270 4.320 0.000 0.000 0.216 217 A C 2.337 180.104 177.584 0.305 0.000 1.186 217 A CA 1.793 53.900 52.037 0.116 0.000 0.620 217 A CB -0.734 18.260 19.000 -0.011 0.000 0.822 217 A HN 0.375 nan 8.150 nan 0.000 0.443 218 A N -0.503 122.435 122.820 0.197 0.000 2.178 218 A HA 0.241 4.561 4.320 0.000 0.000 0.218 218 A C 2.197 179.933 177.584 0.254 0.000 1.157 218 A CA 1.657 53.855 52.037 0.269 0.000 0.689 218 A CB -0.668 18.532 19.000 0.335 0.000 0.787 218 A HN 1.011 nan 8.150 nan 0.000 0.465 219 A N -1.146 121.816 122.820 0.237 0.000 2.123 219 A HA 0.199 4.519 4.320 0.000 0.000 0.214 219 A C 0.940 178.554 177.584 0.051 0.000 1.152 219 A CA 0.398 52.514 52.037 0.132 0.000 0.728 219 A CB -0.327 18.733 19.000 0.100 0.000 0.814 219 A HN 0.601 nan 8.150 nan 0.000 0.464 220 H N -0.889 118.191 119.070 0.017 0.000 2.505 220 H HA 0.487 5.043 4.556 0.000 0.000 0.358 220 H C 0.425 175.623 175.328 -0.217 0.000 1.304 220 H CA 0.140 56.117 56.048 -0.119 0.000 1.393 220 H CB 0.768 30.407 29.762 -0.206 0.000 1.591 220 H HN 0.146 nan 8.280 nan 0.000 0.595 221 S N 0.843 116.463 115.700 -0.133 0.000 2.537 221 S HA 0.219 4.689 4.470 0.000 0.000 0.275 221 S C -0.912 173.506 174.600 -0.303 0.000 1.272 221 S CA -0.545 57.585 58.200 -0.116 0.000 1.050 221 S CB -0.049 63.120 63.200 -0.051 0.000 0.961 221 S HN 0.524 nan 8.310 nan 0.000 0.496 222 H N 2.500 121.690 119.070 0.199 0.000 2.797 222 H HA 0.366 4.922 4.556 0.000 0.000 0.372 222 H C -0.864 174.684 175.328 0.366 0.000 1.168 222 H CA -0.583 55.614 56.048 0.247 0.000 1.163 222 H CB 1.452 31.372 29.762 0.265 0.000 1.778 222 H HN 0.727 nan 8.280 nan 0.000 0.551 223 H N 2.170 121.404 119.070 0.273 0.000 2.792 223 H HA 0.197 4.753 4.556 0.000 0.000 0.298 223 H C -0.724 174.723 175.328 0.199 0.000 1.042 223 H CA -0.396 55.729 56.048 0.129 0.000 1.300 223 H CB 0.690 30.491 29.762 0.065 0.000 1.431 223 H HN 0.389 nan 8.280 nan 0.000 0.496 224 F N 0.699 120.691 119.950 0.070 0.000 2.740 224 F HA 0.655 5.183 4.527 0.000 0.000 0.357 224 F C -1.074 174.714 175.800 -0.020 0.000 1.141 224 F CA -1.535 56.480 58.000 0.026 0.000 1.044 224 F CB 1.370 40.376 39.000 0.010 0.000 1.430 224 F HN 0.072 nan 8.300 nan 0.000 0.518 225 M N 1.930 121.681 119.600 0.252 0.000 2.167 225 M HA 0.638 5.118 4.480 0.000 0.000 0.333 225 M C -0.325 176.094 176.300 0.197 0.000 1.030 225 M CA -0.116 55.237 55.300 0.088 0.000 0.963 225 M CB 1.253 33.897 32.600 0.074 0.000 1.589 225 M HN 1.060 nan 8.290 nan 0.000 0.431 226 S N 2.144 117.876 115.700 0.054 0.000 2.840 226 S HA 0.890 5.360 4.470 0.000 0.000 0.307 226 S C -0.675 173.942 174.600 0.029 0.000 1.180 226 S CA -0.756 57.513 58.200 0.115 0.000 0.846 226 S CB 1.167 64.479 63.200 0.186 0.000 1.233 226 S HN 0.655 nan 8.310 nan 0.000 0.548 227 V N 0.291 120.229 119.914 0.040 0.000 2.769 227 V HA 0.895 5.015 4.120 0.000 0.000 0.312 227 V C 0.362 176.446 176.094 -0.016 0.000 1.058 227 V CA 0.268 62.578 62.300 0.017 0.000 0.952 227 V CB 0.807 32.659 31.823 0.049 0.000 1.019 227 V HN 1.314 nan 8.190 nan 0.000 0.445 228 T N 1.245 115.783 114.554 -0.027 0.000 2.732 228 T HA 0.337 4.687 4.350 0.000 0.000 0.287 228 T C 0.952 175.597 174.700 -0.092 0.000 0.993 228 T CA -0.330 61.741 62.100 -0.048 0.000 0.966 228 T CB 0.474 69.334 68.868 -0.014 0.000 1.047 228 T HN 0.708 nan 8.240 nan 0.000 0.527 229 K N -0.146 120.168 120.400 -0.143 0.000 2.280 229 K HA -0.089 4.231 4.320 0.000 0.000 0.202 229 K C 1.536 177.934 176.600 -0.337 0.000 1.047 229 K CA 1.075 57.199 56.287 -0.272 0.000 0.942 229 K CB -0.351 31.966 32.500 -0.305 0.000 0.739 229 K HN 0.611 nan 8.250 nan 0.000 0.457 230 H N -0.536 118.480 119.070 -0.090 0.000 2.524 230 H HA 0.106 4.662 4.556 0.000 0.000 0.280 230 H C 0.905 176.204 175.328 -0.048 0.000 1.018 230 H CA 0.687 56.695 56.048 -0.066 0.000 1.165 230 H CB 0.380 30.113 29.762 -0.049 0.000 1.411 230 H HN 0.380 nan 8.280 nan 0.000 0.569 231 G N 0.965 109.781 108.800 0.026 0.000 2.143 231 G HA2 -0.272 3.688 3.960 0.000 0.000 0.248 231 G HA3 -0.272 3.688 3.960 0.000 0.000 0.248 231 G C 0.150 175.077 174.900 0.045 0.000 0.991 231 G CA 0.500 45.627 45.100 0.045 0.000 0.689 231 G HN 0.236 nan 8.290 nan 0.000 0.522 232 V N 0.301 120.237 119.914 0.037 0.000 2.630 232 V HA 0.831 4.951 4.120 0.000 0.000 0.305 232 V C 0.867 176.964 176.094 0.006 0.000 1.046 232 V CA -0.547 61.763 62.300 0.018 0.000 0.934 232 V CB 1.743 33.573 31.823 0.012 0.000 1.003 232 V HN 1.116 nan 8.190 nan 0.000 0.451 233 A N 2.823 125.643 122.820 -0.000 0.000 2.401 233 A HA 0.807 5.128 4.320 0.000 0.000 0.259 233 A C 0.238 177.806 177.584 -0.027 0.000 1.103 233 A CA 0.430 52.463 52.037 -0.006 0.000 0.789 233 A CB 0.228 19.228 19.000 -0.001 0.000 1.035 233 A HN 1.617 nan 8.150 nan 0.000 0.491 234 A N 1.974 124.765 122.820 -0.048 0.000 2.609 234 A HA 0.666 4.986 4.320 0.000 0.000 0.291 234 A C -0.732 176.775 177.584 -0.129 0.000 1.096 234 A CA -0.627 51.362 52.037 -0.080 0.000 0.684 234 A CB 0.676 19.624 19.000 -0.086 0.000 1.282 234 A HN 0.750 nan 8.150 nan 0.000 0.412 235 I N 2.295 122.772 120.570 -0.156 0.000 2.308 235 I HA 0.215 4.385 4.170 0.000 0.000 0.293 235 I C 0.174 176.075 176.117 -0.362 0.000 1.078 235 I CA 0.134 61.296 61.300 -0.230 0.000 1.292 235 I CB 0.824 38.704 38.000 -0.199 0.000 1.423 235 I HN 0.563 nan 8.210 nan 0.000 0.493 236 T N 4.393 118.639 114.554 -0.515 0.000 2.910 236 T HA 0.301 4.652 4.350 0.000 0.000 0.293 236 T C 0.221 174.552 174.700 -0.615 0.000 1.015 236 T CA -0.261 61.462 62.100 -0.629 0.000 1.094 236 T CB 1.032 69.269 68.868 -1.051 0.000 0.968 236 T HN 0.486 nan 8.240 nan 0.000 0.521 237 T N 2.655 116.970 114.554 -0.397 0.000 2.890 237 T HA 0.497 4.847 4.350 0.000 0.000 0.295 237 T C 0.305 174.986 174.700 -0.032 0.000 0.993 237 T CA -0.913 61.081 62.100 -0.176 0.000 0.979 237 T CB 1.113 69.911 68.868 -0.116 0.000 0.967 237 T HN 0.776 nan 8.240 nan 0.000 0.441 238 T N 0.163 114.773 114.554 0.093 0.000 2.918 238 T HA 0.458 4.808 4.350 0.000 0.000 0.283 238 T C 1.128 175.873 174.700 0.075 0.000 1.001 238 T CA -0.889 61.276 62.100 0.108 0.000 1.041 238 T CB 1.955 70.964 68.868 0.235 0.000 1.028 238 T HN 0.520 nan 8.240 nan 0.000 0.511 239 K N 0.405 120.830 120.400 0.041 0.000 2.262 239 K HA 0.348 4.668 4.320 0.000 0.000 0.200 239 K C 0.780 177.380 176.600 0.000 0.000 1.049 239 K CA 0.614 56.907 56.287 0.009 0.000 0.979 239 K CB -0.433 32.060 32.500 -0.011 0.000 0.773 239 K HN 1.159 nan 8.250 nan 0.000 0.474 240 G N 1.035 109.852 108.800 0.029 0.000 2.770 240 G HA2 -0.161 3.800 3.960 0.000 0.000 0.686 240 G HA3 -0.161 3.800 3.960 0.000 0.000 0.686 240 G C -1.732 173.169 174.900 0.003 0.000 1.180 240 G CA -0.727 44.392 45.100 0.031 0.000 0.767 240 G HN 0.249 nan 8.290 nan 0.000 0.646 241 N N 0.902 119.622 118.700 0.033 0.000 2.443 241 N HA 0.368 5.108 4.740 0.000 0.000 0.269 241 N C 1.083 176.596 175.510 0.006 0.000 0.985 241 N CA -0.342 52.701 53.050 -0.011 0.000 0.921 241 N CB 1.483 39.989 38.487 0.032 0.000 1.195 241 N HN 0.719 nan 8.380 nan 0.000 0.492 242 E N 2.780 122.915 120.200 -0.109 0.000 2.463 242 E HA -0.015 4.335 4.350 0.000 0.000 0.193 242 E C -0.466 176.240 176.600 0.176 0.000 1.041 242 E CA 0.365 56.762 56.400 -0.006 0.000 0.879 242 E CB -0.437 29.239 29.700 -0.040 0.000 0.997 242 E HN 0.653 nan 8.360 nan 0.000 0.478 243 H N 0.089 119.256 119.070 0.162 0.000 2.533 243 H HA 0.341 4.897 4.556 0.000 0.000 0.281 243 H C -0.657 174.859 175.328 0.314 0.000 1.238 243 H CA -0.795 55.389 56.048 0.226 0.000 1.024 243 H CB 0.106 29.994 29.762 0.209 0.000 1.604 243 H HN 0.073 nan 8.280 nan 0.000 0.531 244 C N 2.134 121.671 119.300 0.395 0.000 2.303 244 C HA 0.436 4.897 4.460 0.000 0.000 0.326 244 C C -0.044 175.193 174.990 0.411 0.000 1.285 244 C CA -0.858 58.360 59.018 0.332 0.000 1.675 244 C CB -1.118 26.843 27.740 0.368 0.000 2.289 244 C HN 0.559 nan 8.230 nan 0.000 0.512 245 F N 1.213 121.326 119.950 0.272 0.000 2.654 245 F HA 0.896 5.424 4.527 0.000 0.000 0.334 245 F C -0.642 175.315 175.800 0.262 0.000 1.078 245 F CA -1.459 56.678 58.000 0.229 0.000 0.986 245 F CB 0.211 39.313 39.000 0.171 0.000 1.362 245 F HN 0.198 nan 8.300 nan 0.000 0.498 246 V N 2.238 122.395 119.914 0.405 0.000 2.539 246 V HA 0.428 4.548 4.120 0.000 0.000 0.292 246 V C -0.056 176.236 176.094 0.331 0.000 1.045 246 V CA -0.690 61.780 62.300 0.284 0.000 0.945 246 V CB 1.541 33.495 31.823 0.218 0.000 0.993 246 V HN 0.606 nan 8.190 nan 0.000 0.464 247 I N 5.122 125.840 120.570 0.246 0.000 2.406 247 I HA 0.407 4.577 4.170 0.000 0.000 0.290 247 I C -0.632 175.605 176.117 0.200 0.000 0.999 247 I CA -0.473 60.978 61.300 0.251 0.000 1.124 247 I CB 1.712 39.853 38.000 0.236 0.000 1.289 247 I HN 0.332 nan 8.210 nan 0.000 0.441 248 L N 7.107 128.447 121.223 0.196 0.000 2.265 248 L HA 0.406 4.746 4.340 0.000 0.000 0.288 248 L C 0.383 177.369 176.870 0.194 0.000 1.058 248 L CA -0.410 54.536 54.840 0.176 0.000 0.809 248 L CB 0.625 42.787 42.059 0.171 0.000 1.179 248 L HN 0.686 nan 8.230 nan 0.000 0.429 249 R N 1.288 121.895 120.500 0.178 0.000 2.592 249 R HA 0.510 4.850 4.340 0.000 0.000 0.439 249 R C 0.254 176.662 176.300 0.180 0.000 0.995 249 R CA -0.117 56.104 56.100 0.201 0.000 1.141 249 R CB 0.220 30.647 30.300 0.211 0.000 1.495 249 R HN 0.657 nan 8.270 nan 0.000 0.579 250 G N -0.845 108.044 108.800 0.148 0.000 2.681 250 G HA2 0.279 4.239 3.960 0.000 0.000 0.220 250 G HA3 0.279 4.239 3.960 0.000 0.000 0.220 250 G C 0.111 175.061 174.900 0.084 0.000 1.353 250 G CA -0.157 45.011 45.100 0.113 0.000 0.872 250 G HN 1.150 nan 8.290 nan 0.000 0.557 251 G N -2.381 106.458 108.800 0.065 0.000 2.352 251 G HA2 0.551 4.511 3.960 0.000 0.000 0.283 251 G HA3 0.551 4.511 3.960 0.000 0.000 0.283 251 G C 0.486 175.406 174.900 0.033 0.000 1.308 251 G CA 0.618 45.747 45.100 0.048 0.000 0.892 251 G HN 0.969 nan 8.290 nan 0.000 0.504 252 K N 0.119 120.534 120.400 0.025 0.000 2.063 252 K HA -0.048 4.272 4.320 0.000 0.000 0.208 252 K C 2.184 178.791 176.600 0.011 0.000 1.048 252 K CA 1.559 57.856 56.287 0.017 0.000 0.928 252 K CB -0.292 32.216 32.500 0.013 0.000 0.713 252 K HN 0.506 nan 8.250 nan 0.000 0.442 253 K N 0.361 120.767 120.400 0.010 0.000 2.515 253 K HA -0.064 4.256 4.320 0.000 0.000 0.196 253 K C 0.094 176.691 176.600 -0.005 0.000 1.038 253 K CA 0.733 57.022 56.287 0.002 0.000 0.967 253 K CB 0.042 32.544 32.500 0.004 0.000 0.780 253 K HN 0.301 nan 8.250 nan 0.000 0.483 254 G N 0.262 109.062 108.800 -0.000 0.000 2.570 254 G HA2 -0.214 3.746 3.960 0.000 0.000 0.686 254 G HA3 -0.214 3.746 3.960 0.000 0.000 0.686 254 G C -0.461 174.426 174.900 -0.021 0.000 1.257 254 G CA -0.487 44.605 45.100 -0.014 0.000 0.846 254 G HN 0.210 nan 8.290 nan 0.000 0.627 255 T N -1.137 113.391 114.554 -0.042 0.000 2.908 255 T HA 0.383 4.733 4.350 0.000 0.000 0.301 255 T C 0.837 175.428 174.700 -0.183 0.000 1.019 255 T CA 0.624 62.685 62.100 -0.065 0.000 1.152 255 T CB 0.789 69.596 68.868 -0.101 0.000 0.966 255 T HN 1.769 nan 8.240 nan 0.000 0.540 256 N N 1.519 120.167 118.700 -0.087 0.000 2.598 256 N HA 0.109 4.849 4.740 0.000 0.000 0.309 256 N C -0.263 175.248 175.510 0.002 0.000 1.645 256 N CA -1.002 52.002 53.050 -0.076 0.000 0.936 256 N CB -0.338 38.155 38.487 0.011 0.000 1.323 256 N HN 0.885 nan 8.380 nan 0.000 0.497 257 Y N -1.448 118.878 120.300 0.042 0.000 2.555 257 Y HA 0.422 4.972 4.550 0.000 0.000 0.259 257 Y C -0.488 175.423 175.900 0.020 0.000 1.179 257 Y CA -1.624 56.503 58.100 0.044 0.000 1.230 257 Y CB -0.322 38.160 38.460 0.036 0.000 1.146 257 Y HN 0.042 nan 8.280 nan 0.000 0.526 258 D N 0.123 120.492 120.400 -0.051 0.000 2.387 258 D HA 0.368 5.008 4.640 0.000 0.000 0.255 258 D C 0.994 177.305 176.300 0.019 0.000 1.081 258 D CA -0.104 53.891 54.000 -0.009 0.000 0.994 258 D CB 2.017 42.733 40.800 -0.140 0.000 1.127 258 D HN 0.142 nan 8.370 nan 0.000 0.513 259 A N 0.387 123.221 122.820 0.024 0.000 1.933 259 A HA -0.211 4.109 4.320 0.000 0.000 0.218 259 A C 2.077 179.667 177.584 0.010 0.000 1.175 259 A CA 1.438 53.489 52.037 0.023 0.000 0.628 259 A CB -0.604 18.408 19.000 0.021 0.000 0.814 259 A HN 0.642 nan 8.150 nan 0.000 0.444 260 K N -0.253 120.144 120.400 -0.006 0.000 2.062 260 K HA -0.069 4.251 4.320 0.000 0.000 0.205 260 K C 2.209 178.806 176.600 -0.006 0.000 1.051 260 K CA 1.387 57.669 56.287 -0.008 0.000 0.941 260 K CB -0.123 32.366 32.500 -0.019 0.000 0.719 260 K HN 0.471 nan 8.250 nan 0.000 0.440 261 S N 0.657 116.347 115.700 -0.018 0.000 2.368 261 S HA -0.105 4.366 4.470 0.000 0.000 0.224 261 S C 1.965 176.577 174.600 0.021 0.000 1.029 261 S CA 1.161 59.356 58.200 -0.009 0.000 0.988 261 S CB -0.156 63.024 63.200 -0.033 0.000 0.838 261 S HN 0.086 nan 8.310 nan 0.000 0.462 262 V N 1.978 121.912 119.914 0.032 0.000 2.490 262 V HA -0.193 3.927 4.120 0.000 0.000 0.250 262 V C 2.568 178.686 176.094 0.041 0.000 1.061 262 V CA 1.661 63.991 62.300 0.050 0.000 1.064 262 V CB -1.106 30.753 31.823 0.060 0.000 0.670 262 V HN 0.547 nan 8.190 nan 0.000 0.461 263 A N -0.361 122.477 122.820 0.029 0.000 1.968 263 A HA -0.175 4.145 4.320 0.000 0.000 0.217 263 A C 2.137 179.736 177.584 0.025 0.000 1.169 263 A CA 1.451 53.503 52.037 0.026 0.000 0.638 263 A CB -0.350 18.660 19.000 0.018 0.000 0.812 263 A HN 0.620 nan 8.150 nan 0.000 0.446 264 E N 0.137 120.350 120.200 0.022 0.000 2.110 264 E HA -0.103 4.247 4.350 0.000 0.000 0.193 264 E C 2.286 178.904 176.600 0.030 0.000 0.988 264 E CA 0.921 57.333 56.400 0.021 0.000 0.804 264 E CB -0.301 29.408 29.700 0.015 0.000 0.745 264 E HN 0.620 nan 8.360 nan 0.000 0.458 265 A N 1.995 124.838 122.820 0.039 0.000 1.835 265 A HA -0.244 4.077 4.320 0.000 0.000 0.215 265 A C 1.988 179.603 177.584 0.052 0.000 1.199 265 A CA 1.693 53.761 52.037 0.052 0.000 0.615 265 A CB -0.430 18.610 19.000 0.067 0.000 0.838 265 A HN 0.039 nan 8.150 nan 0.000 0.444 266 K N -0.240 120.190 120.400 0.050 0.000 2.107 266 K HA -0.197 4.123 4.320 0.000 0.000 0.211 266 K C 1.969 178.593 176.600 0.041 0.000 1.049 266 K CA 1.497 57.812 56.287 0.047 0.000 0.927 266 K CB -0.409 32.115 32.500 0.041 0.000 0.714 266 K HN 0.464 nan 8.250 nan 0.000 0.452 267 A N 0.678 123.519 122.820 0.034 0.000 2.248 267 A HA -0.134 4.187 4.320 0.000 0.000 0.210 267 A C 1.740 179.342 177.584 0.030 0.000 1.174 267 A CA 0.990 53.045 52.037 0.029 0.000 0.750 267 A CB -0.150 18.864 19.000 0.023 0.000 0.780 267 A HN 0.326 nan 8.150 nan 0.000 0.478 268 Q N -0.901 118.921 119.800 0.035 0.000 2.396 268 Q HA 0.256 4.596 4.340 0.000 0.000 0.220 268 Q C -0.207 175.817 176.000 0.041 0.000 0.900 268 Q CA -0.173 55.651 55.803 0.035 0.000 0.925 268 Q CB 0.127 28.886 28.738 0.036 0.000 1.065 268 Q HN 0.619 nan 8.270 nan 0.000 0.535 269 L N 3.490 124.743 121.223 0.050 0.000 2.455 269 L HA 0.142 4.482 4.340 0.000 0.000 0.272 269 L C -1.774 175.127 176.870 0.051 0.000 1.174 269 L CA -1.143 53.732 54.840 0.059 0.000 0.869 269 L CB -0.216 41.886 42.059 0.071 0.000 1.130 269 L HN 0.098 nan 8.230 nan 0.000 0.474 270 P HA 0.362 nan 4.420 nan 0.000 0.336 270 P C -0.896 176.435 177.300 0.051 0.000 1.288 270 P CA -0.637 62.491 63.100 0.047 0.000 0.766 270 P CB 0.735 32.463 31.700 0.046 0.000 1.461 271 A N -1.431 121.416 122.820 0.046 0.000 2.466 271 A HA 0.422 4.742 4.320 0.000 0.000 0.238 271 A C 1.258 178.875 177.584 0.055 0.000 1.074 271 A CA 0.602 52.666 52.037 0.045 0.000 0.774 271 A CB -1.626 17.396 19.000 0.037 0.000 1.015 271 A HN 0.910 nan 8.150 nan 0.000 0.498 272 G N 0.292 109.125 108.800 0.055 0.000 2.258 272 G HA2 -0.165 3.795 3.960 0.000 0.000 0.274 272 G HA3 -0.165 3.795 3.960 0.000 0.000 0.274 272 G C 0.445 175.399 174.900 0.091 0.000 1.021 272 G CA 0.852 45.993 45.100 0.068 0.000 0.798 272 G HN 1.800 nan 8.290 nan 0.000 0.507 273 S N -0.007 115.746 115.700 0.088 0.000 2.475 273 S HA 0.542 5.012 4.470 0.000 0.000 0.281 273 S C 1.072 175.741 174.600 0.114 0.000 1.198 273 S CA -0.547 57.718 58.200 0.109 0.000 1.063 273 S CB 0.505 63.762 63.200 0.096 0.000 0.972 273 S HN 0.396 nan 8.310 nan 0.000 0.486 274 N N 2.791 121.583 118.700 0.154 0.000 2.292 274 N HA 0.275 5.015 4.740 0.000 0.000 0.278 274 N C 0.736 176.307 175.510 0.103 0.000 1.289 274 N CA 0.118 53.248 53.050 0.134 0.000 0.934 274 N CB -0.399 38.208 38.487 0.199 0.000 1.069 274 N HN 0.743 nan 8.380 nan 0.000 0.513 275 G N -0.665 108.158 108.800 0.038 0.000 2.522 275 G HA2 0.563 4.523 3.960 0.000 0.000 0.304 275 G HA3 0.563 4.523 3.960 0.000 0.000 0.304 275 G C -0.439 174.490 174.900 0.049 0.000 1.210 275 G CA -0.499 44.604 45.100 0.004 0.000 0.960 275 G HN 0.288 nan 8.290 nan 0.000 0.497 276 L N 0.081 121.335 121.223 0.052 0.000 2.322 276 L HA 0.569 4.909 4.340 0.000 0.000 0.279 276 L C 0.183 177.103 176.870 0.083 0.000 1.036 276 L CA -0.544 54.371 54.840 0.125 0.000 0.807 276 L CB 1.899 44.030 42.059 0.120 0.000 1.226 276 L HN 0.450 nan 8.230 nan 0.000 0.433 277 M N 3.377 123.093 119.600 0.192 0.000 2.528 277 M HA 0.614 5.095 4.480 0.000 0.000 0.321 277 M C -1.522 174.879 176.300 0.169 0.000 1.153 277 M CA -0.381 55.005 55.300 0.143 0.000 0.951 277 M CB 2.111 34.874 32.600 0.272 0.000 1.705 277 M HN 0.466 nan 8.290 nan 0.000 0.451 278 I N 2.698 123.343 120.570 0.124 0.000 2.498 278 I HA 0.287 4.457 4.170 0.000 0.000 0.290 278 I C -1.146 175.056 176.117 0.141 0.000 1.032 278 I CA -0.787 60.623 61.300 0.183 0.000 1.073 278 I CB 1.944 40.098 38.000 0.256 0.000 1.251 278 I HN 0.594 nan 8.210 nan 0.000 0.426 279 D N 5.430 125.943 120.400 0.188 0.000 2.380 279 D HA 0.139 4.779 4.640 0.000 0.000 0.230 279 D C 0.573 177.019 176.300 0.244 0.000 1.154 279 D CA -0.100 53.989 54.000 0.149 0.000 0.859 279 D CB 0.652 41.569 40.800 0.196 0.000 1.045 279 D HN 0.261 nan 8.370 nan 0.000 0.495 280 Y N 1.403 121.685 120.300 -0.030 0.000 2.483 280 Y HA -0.014 4.536 4.550 0.000 0.000 0.291 280 Y C 1.407 177.254 175.900 -0.089 0.000 1.143 280 Y CA 0.115 58.158 58.100 -0.094 0.000 1.289 280 Y CB -0.447 37.944 38.460 -0.115 0.000 0.983 280 Y HN 0.191 nan 8.280 nan 0.000 0.556 281 S N -2.097 113.620 115.700 0.029 0.000 2.677 281 S HA 0.398 4.868 4.470 0.000 0.000 0.290 281 S C -0.084 174.459 174.600 -0.094 0.000 1.124 281 S CA -0.237 57.869 58.200 -0.158 0.000 1.017 281 S CB 1.213 64.112 63.200 -0.501 0.000 1.215 281 S HN 0.508 nan 8.310 nan 0.000 0.524 282 H N -0.095 119.028 119.070 0.087 0.000 1.452 282 H HA -0.284 4.272 4.556 0.000 0.000 0.090 282 H C 1.651 177.033 175.328 0.089 0.000 0.836 282 H CA 0.824 56.919 56.048 0.079 0.000 1.901 282 H CB -1.572 28.234 29.762 0.072 0.000 2.257 282 H HN 0.707 nan 8.280 nan 0.000 0.961 283 G N 0.227 109.177 108.800 0.250 0.000 2.545 283 G HA2 -0.356 3.604 3.960 0.000 0.000 0.217 283 G HA3 -0.356 3.604 3.960 0.000 0.000 0.217 283 G C 1.330 176.331 174.900 0.169 0.000 1.218 283 G CA 1.462 46.662 45.100 0.168 0.000 0.787 283 G HN 0.596 nan 8.290 nan 0.000 0.571 284 N N 0.562 119.391 118.700 0.215 0.000 2.205 284 N HA -0.115 4.626 4.740 0.000 0.000 0.186 284 N C 2.299 177.951 175.510 0.236 0.000 1.015 284 N CA 1.330 54.565 53.050 0.309 0.000 0.862 284 N CB -0.379 38.343 38.487 0.392 0.000 0.986 284 N HN 0.310 nan 8.380 nan 0.000 0.429 285 S N 0.890 116.669 115.700 0.131 0.000 2.474 285 S HA -0.125 4.345 4.470 0.000 0.000 0.235 285 S C 0.429 175.071 174.600 0.071 0.000 0.997 285 S CA 0.292 58.532 58.200 0.066 0.000 0.949 285 S CB -0.368 62.854 63.200 0.037 0.000 0.766 285 S HN 0.420 nan 8.310 nan 0.000 0.517 286 N N 0.424 119.182 118.700 0.097 0.000 2.727 286 N HA -0.198 4.542 4.740 0.000 0.000 0.251 286 N C 0.176 175.714 175.510 0.046 0.000 1.040 286 N CA 1.027 54.121 53.050 0.073 0.000 0.712 286 N CB -1.361 37.168 38.487 0.071 0.000 0.912 286 N HN 0.442 nan 8.380 nan 0.000 0.545 287 K N -1.791 118.643 120.400 0.057 0.000 3.529 287 K HA -0.235 4.085 4.320 0.000 0.000 0.313 287 K C -1.027 175.587 176.600 0.023 0.000 1.316 287 K CA 1.737 58.052 56.287 0.047 0.000 0.988 287 K CB -1.040 31.480 32.500 0.034 0.000 1.252 287 K HN 0.710 nan 8.250 nan 0.000 0.438 288 D N -0.878 119.518 120.400 -0.006 0.000 2.863 288 D HA 0.246 4.886 4.640 0.000 0.000 0.245 288 D C 0.800 177.044 176.300 -0.093 0.000 1.211 288 D CA -0.624 53.317 54.000 -0.098 0.000 0.888 288 D CB 0.562 41.262 40.800 -0.167 0.000 1.483 288 D HN -0.029 nan 8.370 nan 0.000 0.533 289 F N 2.703 122.650 119.950 -0.006 0.000 2.451 289 F HA 0.129 4.656 4.527 0.000 0.000 0.299 289 F C 1.539 177.328 175.800 -0.017 0.000 1.101 289 F CA 0.322 58.313 58.000 -0.015 0.000 1.436 289 F CB -0.158 38.835 39.000 -0.012 0.000 1.074 289 F HN 0.169 nan 8.300 nan 0.000 0.553 290 R N 0.938 121.142 120.500 -0.493 0.000 2.235 290 R HA -0.021 4.319 4.340 0.000 0.000 0.213 290 R C 1.177 177.405 176.300 -0.120 0.000 1.059 290 R CA 1.272 57.210 56.100 -0.270 0.000 0.997 290 R CB -0.720 29.347 30.300 -0.389 0.000 0.884 290 R HN 0.504 nan 8.270 nan 0.000 0.462 291 N N 0.566 119.200 118.700 -0.111 0.000 2.515 291 N HA -0.073 4.667 4.740 0.000 0.000 0.185 291 N C 1.315 176.753 175.510 -0.120 0.000 1.109 291 N CA 0.086 53.081 53.050 -0.092 0.000 0.903 291 N CB 0.203 38.655 38.487 -0.058 0.000 0.969 291 N HN 0.291 nan 8.380 nan 0.000 0.450 292 Q N 0.656 120.420 119.800 -0.060 0.000 2.020 292 Q HA -0.086 4.254 4.340 0.000 0.000 0.202 292 Q C -0.730 175.175 176.000 -0.158 0.000 0.982 292 Q CA 1.236 57.001 55.803 -0.063 0.000 0.838 292 Q CB -1.163 27.625 28.738 0.084 0.000 0.899 292 Q HN 0.355 nan 8.270 nan 0.000 0.423 293 P HA -0.134 nan 4.420 nan 0.000 0.225 293 P C 0.676 177.871 177.300 -0.174 0.000 1.148 293 P CA 1.326 64.365 63.100 -0.102 0.000 0.779 293 P CB 0.001 31.672 31.700 -0.047 0.000 0.780 294 K N -0.991 119.288 120.400 -0.200 0.000 2.067 294 K HA 0.012 4.332 4.320 0.000 0.000 0.203 294 K C 1.858 178.245 176.600 -0.356 0.000 1.048 294 K CA 0.880 57.044 56.287 -0.203 0.000 0.954 294 K CB -0.721 31.700 32.500 -0.131 0.000 0.737 294 K HN -0.040 nan 8.250 nan 0.000 0.444 295 V N 2.415 121.969 119.914 -0.600 0.000 2.469 295 V HA -0.267 3.854 4.120 0.000 0.000 0.251 295 V C 2.048 177.562 176.094 -0.968 0.000 1.064 295 V CA 1.891 63.529 62.300 -1.104 0.000 1.066 295 V CB -0.736 30.281 31.823 -1.344 0.000 0.667 295 V HN 0.369 nan 8.190 nan 0.000 0.461 296 N N 0.698 118.854 118.700 -0.907 0.000 2.069 296 N HA -0.193 4.547 4.740 0.000 0.000 0.191 296 N C 1.514 176.844 175.510 -0.299 0.000 1.031 296 N CA 1.884 54.549 53.050 -0.642 0.000 0.852 296 N CB -0.286 38.029 38.487 -0.287 0.000 1.018 296 N HN 0.454 nan 8.380 nan 0.000 0.423 297 D N -0.397 119.865 120.400 -0.230 0.000 2.116 297 D HA -0.127 4.513 4.640 0.000 0.000 0.193 297 D C 2.021 178.265 176.300 -0.094 0.000 0.998 297 D CA 0.968 54.893 54.000 -0.124 0.000 0.836 297 D CB -0.531 40.212 40.800 -0.095 0.000 0.951 297 D HN 0.125 nan 8.370 nan 0.000 0.449 298 V N 0.729 120.579 119.914 -0.107 0.000 2.407 298 V HA -0.187 3.933 4.120 0.000 0.000 0.248 298 V C 2.585 178.680 176.094 0.001 0.000 1.055 298 V CA 0.967 63.263 62.300 -0.006 0.000 1.049 298 V CB -0.281 31.624 31.823 0.136 0.000 0.662 298 V HN 0.056 nan 8.190 nan 0.000 0.455 299 V N -1.300 118.573 119.914 -0.067 0.000 2.283 299 V HA -0.231 3.889 4.120 0.000 0.000 0.243 299 V C 2.529 178.635 176.094 0.020 0.000 1.039 299 V CA 1.963 64.267 62.300 0.005 0.000 1.016 299 V CB -0.810 31.030 31.823 0.028 0.000 0.650 299 V HN 0.606 nan 8.190 nan 0.000 0.449 300 C N 0.219 119.517 119.300 -0.003 0.000 2.401 300 C HA -0.232 4.228 4.460 0.000 0.000 0.276 300 C C 2.813 177.806 174.990 0.004 0.000 1.233 300 C CA 1.704 60.725 59.018 0.006 0.000 1.753 300 C CB -0.947 26.788 27.740 -0.010 0.000 2.029 300 C HN 0.745 nan 8.230 nan 0.000 0.478 301 E N 0.568 120.768 120.200 -0.001 0.000 2.058 301 E HA -0.257 4.094 4.350 0.000 0.000 0.194 301 E C 2.147 178.755 176.600 0.013 0.000 0.997 301 E CA 1.466 57.868 56.400 0.004 0.000 0.801 301 E CB -0.197 29.505 29.700 0.003 0.000 0.746 301 E HN 0.682 nan 8.360 nan 0.000 0.450 302 Q N -0.091 119.722 119.800 0.023 0.000 2.167 302 Q HA -0.106 4.235 4.340 0.000 0.000 0.202 302 Q C 2.265 178.279 176.000 0.023 0.000 0.970 302 Q CA 1.278 57.098 55.803 0.028 0.000 0.855 302 Q CB 0.004 28.767 28.738 0.043 0.000 0.911 302 Q HN 0.447 nan 8.270 nan 0.000 0.438 303 I N 0.525 121.109 120.570 0.023 0.000 2.162 303 I HA -0.193 3.977 4.170 0.000 0.000 0.238 303 I C 2.439 178.561 176.117 0.009 0.000 1.076 303 I CA 0.827 62.137 61.300 0.017 0.000 1.353 303 I CB -0.502 37.509 38.000 0.018 0.000 1.063 303 I HN 0.111 nan 8.210 nan 0.000 0.408 304 A N 0.751 123.575 122.820 0.007 0.000 2.032 304 A HA -0.210 4.110 4.320 0.000 0.000 0.221 304 A C 1.892 179.477 177.584 0.003 0.000 1.165 304 A CA 1.822 53.861 52.037 0.002 0.000 0.645 304 A CB -0.687 18.313 19.000 -0.001 0.000 0.807 304 A HN 0.487 nan 8.150 nan 0.000 0.453 305 N N -1.258 117.445 118.700 0.005 0.000 2.336 305 N HA 0.162 4.902 4.740 0.000 0.000 0.189 305 N C 0.942 176.456 175.510 0.006 0.000 1.113 305 N CA 0.959 54.013 53.050 0.005 0.000 0.858 305 N CB 0.634 39.125 38.487 0.007 0.000 0.970 305 N HN 0.645 nan 8.380 nan 0.000 0.471 306 G N 1.205 110.009 108.800 0.007 0.000 2.183 306 G HA2 -0.210 3.750 3.960 0.000 0.000 0.168 306 G HA3 -0.210 3.750 3.960 0.000 0.000 0.168 306 G C -0.180 174.726 174.900 0.010 0.000 1.008 306 G CA -0.455 44.649 45.100 0.007 0.000 0.677 306 G HN 0.262 nan 8.290 nan 0.000 0.498 307 E N 1.265 121.473 120.200 0.013 0.000 2.166 307 E HA 0.406 4.756 4.350 0.000 0.000 0.279 307 E C 1.153 177.761 176.600 0.013 0.000 1.095 307 E CA -0.273 56.138 56.400 0.017 0.000 0.888 307 E CB 0.148 29.864 29.700 0.026 0.000 1.041 307 E HN 0.220 nan 8.360 nan 0.000 0.414 308 N N 3.460 122.167 118.700 0.011 0.000 2.280 308 N HA 0.055 4.795 4.740 0.000 0.000 0.192 308 N C 0.489 176.003 175.510 0.005 0.000 1.109 308 N CA 0.673 53.726 53.050 0.005 0.000 0.855 308 N CB 0.673 39.162 38.487 0.004 0.000 0.974 308 N HN 0.473 nan 8.380 nan 0.000 0.482 309 A N 0.338 123.167 122.820 0.016 0.000 2.178 309 A HA 0.218 4.539 4.320 0.000 0.000 0.211 309 A C 0.959 178.554 177.584 0.019 0.000 1.157 309 A CA -0.006 52.044 52.037 0.021 0.000 0.780 309 A CB -0.037 18.983 19.000 0.034 0.000 0.828 309 A HN 0.121 nan 8.150 nan 0.000 0.476 310 I N 1.897 122.479 120.570 0.019 0.000 2.260 310 I HA 0.038 4.208 4.170 0.000 0.000 0.297 310 I C 1.624 177.732 176.117 -0.016 0.000 1.143 310 I CA 0.189 61.501 61.300 0.021 0.000 1.271 310 I CB 0.816 38.843 38.000 0.044 0.000 1.461 310 I HN 0.342 nan 8.210 nan 0.000 0.530 311 T N 0.908 115.429 114.554 -0.055 0.000 3.054 311 T HA 0.222 4.572 4.350 0.000 0.000 0.259 311 T C 0.782 175.392 174.700 -0.150 0.000 1.092 311 T CA 0.228 62.262 62.100 -0.110 0.000 1.121 311 T CB 0.387 69.157 68.868 -0.163 0.000 0.912 311 T HN 0.572 nan 8.240 nan 0.000 0.489 312 G N 0.331 109.046 108.800 -0.142 0.000 2.684 312 G HA2 0.610 4.570 3.960 0.000 0.000 0.290 312 G HA3 0.610 4.570 3.960 0.000 0.000 0.290 312 G C -1.503 173.330 174.900 -0.111 0.000 1.425 312 G CA -0.276 44.725 45.100 -0.165 0.000 0.822 312 G HN 0.972 nan 8.290 nan 0.000 0.482 313 V N -2.167 117.645 119.914 -0.170 0.000 3.087 313 V HA 0.898 5.018 4.120 0.000 0.000 0.306 313 V C -0.835 175.067 176.094 -0.320 0.000 1.187 313 V CA -1.083 61.060 62.300 -0.262 0.000 0.999 313 V CB 1.890 33.456 31.823 -0.429 0.000 1.049 313 V HN 1.077 nan 8.190 nan 0.000 0.431 314 M N 3.949 123.332 119.600 -0.361 0.000 2.393 314 M HA 0.774 5.255 4.480 0.000 0.000 0.316 314 M C -1.871 174.230 176.300 -0.332 0.000 1.087 314 M CA -0.637 54.517 55.300 -0.243 0.000 0.937 314 M CB 1.781 34.346 32.600 -0.058 0.000 1.668 314 M HN 0.796 nan 8.290 nan 0.000 0.438 315 I N 3.311 123.750 120.570 -0.218 0.000 2.582 315 I HA 0.320 4.490 4.170 0.000 0.000 0.292 315 I C -0.618 175.446 176.117 -0.088 0.000 1.066 315 I CA -0.740 60.467 61.300 -0.155 0.000 1.053 315 I CB 2.261 40.185 38.000 -0.127 0.000 1.241 315 I HN 0.619 nan 8.210 nan 0.000 0.421 316 E N 4.458 124.609 120.200 -0.083 0.000 1.936 316 E HA 0.244 4.594 4.350 0.000 0.000 0.267 316 E C -0.727 175.851 176.600 -0.036 0.000 1.076 316 E CA -0.125 56.219 56.400 -0.094 0.000 0.870 316 E CB 1.483 31.100 29.700 -0.138 0.000 1.093 316 E HN 0.461 nan 8.360 nan 0.000 0.411 317 S N 3.194 118.894 115.700 0.001 0.000 2.568 317 S HA 0.522 4.993 4.470 0.000 0.000 0.302 317 S C -0.509 174.122 174.600 0.052 0.000 1.082 317 S CA -0.632 57.633 58.200 0.109 0.000 1.009 317 S CB 1.316 64.691 63.200 0.292 0.000 1.069 317 S HN 0.426 nan 8.310 nan 0.000 0.500 318 N N 1.706 120.510 118.700 0.172 0.000 2.972 318 N HA 0.439 5.180 4.740 0.000 0.000 0.262 318 N C 0.803 176.524 175.510 0.353 0.000 1.478 318 N CA -0.535 52.569 53.050 0.090 0.000 0.841 318 N CB 1.176 39.629 38.487 -0.057 0.000 1.512 318 N HN 0.588 nan 8.380 nan 0.000 0.548 319 I N 0.459 121.183 120.570 0.257 0.000 2.315 319 I HA -0.110 4.061 4.170 0.000 0.000 0.248 319 I C -0.038 176.185 176.117 0.177 0.000 1.117 319 I CA 1.034 62.468 61.300 0.223 0.000 1.404 319 I CB 0.045 38.108 38.000 0.104 0.000 1.071 319 I HN 0.250 nan 8.210 nan 0.000 0.419 320 N N 0.934 119.688 118.700 0.090 0.000 2.295 320 N HA 0.164 4.904 4.740 0.000 0.000 0.293 320 N C -0.954 174.531 175.510 -0.043 0.000 1.040 320 N CA -0.464 52.614 53.050 0.047 0.000 0.840 320 N CB 1.549 40.061 38.487 0.042 0.000 1.468 320 N HN 0.176 nan 8.380 nan 0.000 0.478 321 E N 0.779 120.928 120.200 -0.084 0.000 2.461 321 E HA 0.338 4.688 4.350 0.000 0.000 0.263 321 E C 0.810 177.165 176.600 -0.409 0.000 1.143 321 E CA -0.143 56.078 56.400 -0.297 0.000 0.994 321 E CB 0.352 29.915 29.700 -0.229 0.000 0.973 321 E HN 0.683 nan 8.360 nan 0.000 0.457 322 G N 1.738 110.021 108.800 -0.861 0.000 2.499 322 G HA2 -0.167 3.793 3.960 0.000 0.000 0.232 322 G HA3 -0.167 3.793 3.960 0.000 0.000 0.232 322 G C -0.626 174.104 174.900 -0.283 0.000 1.251 322 G CA 0.031 44.794 45.100 -0.562 0.000 0.917 322 G HN 1.303 nan 8.290 nan 0.000 0.580 323 N N -0.884 117.740 118.700 -0.126 0.000 3.449 323 N HA 0.620 5.360 4.740 0.000 0.000 0.312 323 N C -0.698 174.773 175.510 -0.066 0.000 1.557 323 N CA 0.306 53.300 53.050 -0.093 0.000 0.864 323 N CB 0.677 39.129 38.487 -0.057 0.000 1.799 323 N HN 1.766 nan 8.380 nan 0.000 0.554 324 Q N -1.962 117.791 119.800 -0.078 0.000 2.804 324 Q HA 0.624 4.964 4.340 0.000 0.000 0.302 324 Q C -1.195 174.754 176.000 -0.085 0.000 0.885 324 Q CA -1.237 54.524 55.803 -0.069 0.000 0.759 324 Q CB 0.828 29.520 28.738 -0.078 0.000 1.465 324 Q HN 0.794 nan 8.270 nan 0.000 0.432 325 G N 0.274 109.034 108.800 -0.067 0.000 2.521 325 G HA2 0.634 4.594 3.960 0.000 0.000 0.323 325 G HA3 0.634 4.594 3.960 0.000 0.000 0.323 325 G C -0.686 174.158 174.900 -0.093 0.000 1.211 325 G CA -1.105 43.955 45.100 -0.067 0.000 0.979 325 G HN 0.509 nan 8.290 nan 0.000 0.490 326 I N 2.831 123.349 120.570 -0.087 0.000 2.291 326 I HA 0.212 4.382 4.170 0.000 0.000 0.292 326 I C -1.330 174.753 176.117 -0.056 0.000 1.064 326 I CA -1.287 59.955 61.300 -0.097 0.000 1.269 326 I CB 1.157 39.100 38.000 -0.094 0.000 1.418 326 I HN 0.338 nan 8.210 nan 0.000 0.485 327 P HA 0.247 nan 4.420 nan 0.000 0.279 327 P C 0.664 177.949 177.300 -0.025 0.000 1.282 327 P CA -0.449 62.632 63.100 -0.031 0.000 0.788 327 P CB 1.046 32.730 31.700 -0.027 0.000 1.139 328 A N 0.347 123.157 122.820 -0.016 0.000 1.940 328 A HA -0.194 4.126 4.320 0.000 0.000 0.219 328 A C 1.638 179.215 177.584 -0.012 0.000 1.176 328 A CA 1.596 53.626 52.037 -0.011 0.000 0.631 328 A CB -1.182 17.814 19.000 -0.007 0.000 0.814 328 A HN 0.726 nan 8.150 nan 0.000 0.446 329 E N 0.025 120.217 120.200 -0.013 0.000 2.438 329 E HA 0.334 4.684 4.350 0.000 0.000 0.192 329 E C 1.262 177.852 176.600 -0.016 0.000 1.110 329 E CA -0.026 56.367 56.400 -0.012 0.000 0.893 329 E CB -0.566 29.129 29.700 -0.009 0.000 0.990 329 E HN 0.675 nan 8.360 nan 0.000 0.490 330 G N 2.647 111.432 108.800 -0.024 0.000 2.582 330 G HA2 -0.414 3.547 3.960 0.000 0.000 0.300 330 G HA3 -0.414 3.547 3.960 0.000 0.000 0.300 330 G C 0.918 175.795 174.900 -0.037 0.000 1.300 330 G CA 0.296 45.376 45.100 -0.033 0.000 0.959 330 G HN 0.236 nan 8.290 nan 0.000 0.548 331 K N 0.637 121.019 120.400 -0.030 0.000 2.286 331 K HA -0.047 4.273 4.320 0.000 0.000 0.203 331 K C 2.875 179.476 176.600 0.000 0.000 1.045 331 K CA 2.304 58.582 56.287 -0.015 0.000 0.935 331 K CB -0.960 31.541 32.500 0.001 0.000 0.737 331 K HN 0.894 nan 8.250 nan 0.000 0.460 332 A N -0.524 122.295 122.820 -0.002 0.000 2.119 332 A HA 0.062 4.382 4.320 0.000 0.000 0.216 332 A C 2.207 179.793 177.584 0.004 0.000 1.152 332 A CA 1.391 53.431 52.037 0.005 0.000 0.708 332 A CB -0.296 18.705 19.000 0.002 0.000 0.805 332 A HN 0.379 nan 8.150 nan 0.000 0.460 333 G N -0.493 108.303 108.800 -0.007 0.000 2.426 333 G HA2 0.253 4.214 3.960 0.000 0.000 0.214 333 G HA3 0.253 4.214 3.960 0.000 0.000 0.214 333 G C 0.516 175.412 174.900 -0.007 0.000 1.156 333 G CA -0.113 44.982 45.100 -0.009 0.000 0.802 333 G HN 0.297 nan 8.290 nan 0.000 0.534 334 L N 1.274 122.489 121.223 -0.015 0.000 2.573 334 L HA 0.062 4.402 4.340 0.000 0.000 0.290 334 L C 0.688 177.575 176.870 0.028 0.000 1.247 334 L CA 0.369 55.201 54.840 -0.014 0.000 0.876 334 L CB 0.248 42.297 42.059 -0.017 0.000 1.123 334 L HN 0.158 nan 8.230 nan 0.000 0.505 335 K N 3.158 123.570 120.400 0.021 0.000 2.249 335 K HA 0.127 4.448 4.320 0.000 0.000 0.280 335 K C -0.470 176.188 176.600 0.095 0.000 1.033 335 K CA -0.612 55.709 56.287 0.056 0.000 0.946 335 K CB 0.476 32.993 32.500 0.029 0.000 1.005 335 K HN 0.321 nan 8.250 nan 0.000 0.469 336 Y N 0.851 121.150 120.300 -0.002 0.000 2.652 336 Y HA -0.009 4.541 4.550 0.000 0.000 0.344 336 Y C 1.484 177.384 175.900 0.000 0.000 1.254 336 Y CA 1.700 59.797 58.100 -0.005 0.000 1.480 336 Y CB 0.519 38.971 38.460 -0.014 0.000 1.345 336 Y HN 0.962 nan 8.280 nan 0.000 0.617 337 G N 2.661 111.146 108.800 -0.526 0.000 2.309 337 G HA2 -0.234 3.726 3.960 0.000 0.000 0.286 337 G HA3 -0.234 3.726 3.960 0.000 0.000 0.286 337 G C -0.761 174.075 174.900 -0.107 0.000 1.002 337 G CA 0.604 45.529 45.100 -0.293 0.000 0.786 337 G HN 0.656 nan 8.290 nan 0.000 0.511 338 V N 0.476 120.346 119.914 -0.075 0.000 2.376 338 V HA 0.582 4.702 4.120 0.000 0.000 0.287 338 V C 0.894 176.944 176.094 -0.074 0.000 1.015 338 V CA -0.351 61.910 62.300 -0.064 0.000 0.834 338 V CB 1.426 33.218 31.823 -0.052 0.000 1.001 338 V HN 0.692 nan 8.190 nan 0.000 0.428 339 S N 4.771 120.416 115.700 -0.092 0.000 2.593 339 S HA 0.018 4.488 4.470 0.000 0.000 0.303 339 S C 0.947 175.426 174.600 -0.201 0.000 1.267 339 S CA 0.537 58.669 58.200 -0.114 0.000 1.047 339 S CB 0.110 63.250 63.200 -0.099 0.000 0.777 339 S HN 0.787 nan 8.310 nan 0.000 0.498 340 I N 1.682 122.053 120.570 -0.332 0.000 3.976 340 I HA 0.245 4.416 4.170 0.000 0.000 0.337 340 I C 0.778 176.795 176.117 -0.166 0.000 1.359 340 I CA -0.230 60.850 61.300 -0.367 0.000 1.098 340 I CB -0.341 37.229 38.000 -0.716 0.000 1.027 340 I HN 0.679 nan 8.210 nan 0.000 0.394 341 T N -2.327 112.187 114.554 -0.066 0.000 1.701 341 T HA 0.308 4.658 4.350 0.000 0.000 0.180 341 T C 0.016 174.737 174.700 0.036 0.000 0.686 341 T CA -0.304 61.822 62.100 0.043 0.000 1.314 341 T CB -0.280 68.667 68.868 0.133 0.000 3.356 341 T HN -0.026 nan 8.240 nan 0.000 0.410 342 D N 2.114 122.553 120.400 0.066 0.000 2.414 342 D HA 0.527 5.167 4.640 0.000 0.000 0.242 342 D C 0.044 176.356 176.300 0.020 0.000 1.129 342 D CA 0.041 54.085 54.000 0.073 0.000 0.885 342 D CB 0.783 41.660 40.800 0.129 0.000 1.198 342 D HN 0.804 nan 8.370 nan 0.000 0.437 343 A N 1.970 124.814 122.820 0.040 0.000 2.488 343 A HA 0.285 4.606 4.320 0.000 0.000 0.249 343 A C 0.171 177.694 177.584 -0.102 0.000 1.083 343 A CA -0.275 51.747 52.037 -0.026 0.000 0.768 343 A CB -0.010 19.083 19.000 0.156 0.000 1.017 343 A HN 0.643 nan 8.150 nan 0.000 0.496 344 C N 1.782 120.922 119.300 -0.267 0.000 2.423 344 C HA 0.708 5.168 4.460 0.000 0.000 0.378 344 C C 0.585 175.322 174.990 -0.421 0.000 1.244 344 C CA -0.572 58.308 59.018 -0.230 0.000 1.978 344 C CB 0.851 28.503 27.740 -0.148 0.000 2.252 344 C HN 0.827 nan 8.230 nan 0.000 0.526 345 I N 0.686 121.161 120.570 -0.158 0.000 2.499 345 I HA 0.681 4.851 4.170 0.000 0.000 0.296 345 I C 0.637 176.736 176.117 -0.030 0.000 0.992 345 I CA -0.058 61.193 61.300 -0.082 0.000 1.297 345 I CB 0.395 38.448 38.000 0.088 0.000 1.410 345 I HN 0.699 nan 8.210 nan 0.000 0.507 346 G N 3.382 112.179 108.800 -0.004 0.000 2.684 346 G HA2 -0.056 3.904 3.960 0.000 0.000 0.255 346 G HA3 -0.056 3.904 3.960 0.000 0.000 0.255 346 G C 0.250 175.252 174.900 0.170 0.000 1.219 346 G CA -0.499 44.651 45.100 0.083 0.000 0.901 346 G HN 1.064 nan 8.290 nan 0.000 0.548 347 W N 0.408 121.728 121.300 0.034 0.000 2.352 347 W HA -0.169 4.492 4.660 0.001 0.000 0.322 347 W C 2.441 178.956 176.519 -0.007 0.000 1.208 347 W CA 1.799 59.151 57.345 0.011 0.000 1.286 347 W CB 0.074 29.523 29.460 -0.020 0.000 1.167 347 W HN 0.719 nan 8.180 nan 0.000 0.469 348 E N 0.356 120.443 120.200 -0.189 0.000 2.130 348 E HA -0.237 4.113 4.350 0.000 0.000 0.196 348 E C 1.722 178.165 176.600 -0.261 0.000 0.998 348 E CA 2.380 58.603 56.400 -0.295 0.000 0.806 348 E CB -1.579 28.077 29.700 -0.074 0.000 0.738 348 E HN 0.189 nan 8.360 nan 0.000 0.459 349 T N 1.095 115.566 114.554 -0.139 0.000 2.788 349 T HA -0.110 4.240 4.350 0.000 0.000 0.268 349 T C 1.862 176.468 174.700 -0.157 0.000 1.044 349 T CA 2.107 64.151 62.100 -0.094 0.000 1.139 349 T CB -0.557 68.306 68.868 -0.007 0.000 0.867 349 T HN 0.339 nan 8.240 nan 0.000 0.454 350 T N 2.047 116.456 114.554 -0.242 0.000 2.821 350 T HA -0.063 4.287 4.350 0.000 0.000 0.267 350 T C 1.918 176.356 174.700 -0.437 0.000 1.046 350 T CA 0.951 62.873 62.100 -0.296 0.000 1.139 350 T CB -0.203 68.488 68.868 -0.295 0.000 0.871 350 T HN 0.518 nan 8.240 nan 0.000 0.454 351 E N 1.075 120.882 120.200 -0.655 0.000 2.058 351 E HA -0.171 4.179 4.350 0.000 0.000 0.194 351 E C 2.011 178.448 176.600 -0.272 0.000 0.997 351 E CA 1.353 57.439 56.400 -0.523 0.000 0.801 351 E CB -0.195 29.197 29.700 -0.513 0.000 0.746 351 E HN 0.472 nan 8.360 nan 0.000 0.450 352 D N 0.546 120.816 120.400 -0.217 0.000 2.120 352 D HA -0.166 4.474 4.640 0.000 0.000 0.191 352 D C 2.171 178.410 176.300 -0.102 0.000 0.994 352 D CA 1.111 55.033 54.000 -0.130 0.000 0.838 352 D CB -0.764 39.975 40.800 -0.100 0.000 0.976 352 D HN -0.012 nan 8.370 nan 0.000 0.447 353 V N 0.946 120.806 119.914 -0.090 0.000 2.277 353 V HA -0.277 3.843 4.120 0.000 0.000 0.253 353 V C 2.647 178.721 176.094 -0.033 0.000 1.067 353 V CA 1.550 63.827 62.300 -0.040 0.000 1.047 353 V CB -0.646 31.177 31.823 0.000 0.000 0.649 353 V HN 0.218 nan 8.190 nan 0.000 0.447 354 L N -1.038 120.139 121.223 -0.077 0.000 2.141 354 L HA -0.101 4.240 4.340 0.000 0.000 0.209 354 L C 2.820 179.654 176.870 -0.060 0.000 1.094 354 L CA 1.275 56.075 54.840 -0.068 0.000 0.763 354 L CB -0.525 41.473 42.059 -0.100 0.000 0.908 354 L HN 0.247 nan 8.230 nan 0.000 0.437 355 R N 0.344 120.798 120.500 -0.076 0.000 2.092 355 R HA -0.109 4.231 4.340 0.000 0.000 0.231 355 R C 2.202 178.477 176.300 -0.041 0.000 1.119 355 R CA 0.985 57.049 56.100 -0.060 0.000 0.970 355 R CB -0.208 30.050 30.300 -0.070 0.000 0.864 355 R HN 0.410 nan 8.270 nan 0.000 0.440 356 K N 0.516 120.892 120.400 -0.039 0.000 2.097 356 K HA -0.122 4.198 4.320 0.000 0.000 0.205 356 K C 2.061 178.651 176.600 -0.016 0.000 1.050 356 K CA 0.804 57.074 56.287 -0.028 0.000 0.938 356 K CB -0.202 32.280 32.500 -0.030 0.000 0.718 356 K HN 0.001 nan 8.250 nan 0.000 0.442 357 L N 1.364 122.583 121.223 -0.007 0.000 2.027 357 L HA -0.065 4.275 4.340 0.000 0.000 0.206 357 L C 2.257 179.122 176.870 -0.008 0.000 1.074 357 L CA 1.685 56.528 54.840 0.005 0.000 0.745 357 L CB -0.833 41.238 42.059 0.019 0.000 0.898 357 L HN 0.119 nan 8.230 nan 0.000 0.433 358 A N -0.680 122.129 122.820 -0.019 0.000 1.978 358 A HA -0.119 4.201 4.320 0.000 0.000 0.220 358 A C 2.424 179.998 177.584 -0.017 0.000 1.170 358 A CA 1.752 53.777 52.037 -0.020 0.000 0.636 358 A CB -1.006 17.979 19.000 -0.025 0.000 0.810 358 A HN 0.551 nan 8.150 nan 0.000 0.448 359 A N -0.214 122.596 122.820 -0.017 0.000 1.898 359 A HA 0.208 4.528 4.320 0.000 0.000 0.216 359 A C 2.482 180.059 177.584 -0.011 0.000 1.181 359 A CA 1.904 53.931 52.037 -0.015 0.000 0.620 359 A CB -0.919 18.070 19.000 -0.018 0.000 0.819 359 A HN 1.018 nan 8.150 nan 0.000 0.442 360 A N -0.575 122.240 122.820 -0.009 0.000 1.930 360 A HA 0.074 4.394 4.320 0.000 0.000 0.217 360 A C 2.201 179.782 177.584 -0.005 0.000 1.175 360 A CA 1.559 53.593 52.037 -0.005 0.000 0.627 360 A CB -0.835 18.166 19.000 0.001 0.000 0.815 360 A HN 0.340 nan 8.150 nan 0.000 0.443 361 V N 0.235 120.144 119.914 -0.008 0.000 2.255 361 V HA -0.318 3.802 4.120 0.000 0.000 0.247 361 V C 2.654 178.742 176.094 -0.011 0.000 1.051 361 V CA 2.387 64.681 62.300 -0.011 0.000 1.018 361 V CB -0.845 30.968 31.823 -0.016 0.000 0.641 361 V HN 0.543 nan 8.190 nan 0.000 0.445 362 R N -0.441 120.053 120.500 -0.011 0.000 2.083 362 R HA -0.246 4.094 4.340 0.000 0.000 0.237 362 R C 2.436 178.731 176.300 -0.008 0.000 1.137 362 R CA 1.853 57.947 56.100 -0.010 0.000 0.951 362 R CB -0.457 29.836 30.300 -0.011 0.000 0.851 362 R HN 0.416 nan 8.270 nan 0.000 0.434 363 Q N 1.084 120.880 119.800 -0.007 0.000 2.135 363 Q HA -0.172 4.168 4.340 0.000 0.000 0.204 363 Q C 1.926 177.924 176.000 -0.004 0.000 0.981 363 Q CA 1.688 57.488 55.803 -0.006 0.000 0.856 363 Q CB -0.222 28.513 28.738 -0.005 0.000 0.902 363 Q HN 0.190 nan 8.270 nan 0.000 0.425 364 R N -0.556 119.941 120.500 -0.004 0.000 2.120 364 R HA -0.082 4.258 4.340 0.000 0.000 0.234 364 R C 2.115 178.413 176.300 -0.004 0.000 1.123 364 R CA 1.028 57.127 56.100 -0.003 0.000 0.975 364 R CB 0.009 30.308 30.300 -0.003 0.000 0.866 364 R HN 0.172 nan 8.270 nan 0.000 0.446 365 R N 0.438 120.935 120.500 -0.006 0.000 2.080 365 R HA -0.132 4.208 4.340 0.000 0.000 0.236 365 R C 2.097 178.394 176.300 -0.004 0.000 1.137 365 R CA 1.409 57.505 56.100 -0.006 0.000 0.943 365 R CB -0.403 29.893 30.300 -0.007 0.000 0.846 365 R HN 0.334 nan 8.270 nan 0.000 0.431 366 E N 0.530 120.728 120.200 -0.004 0.000 2.038 366 E HA -0.149 4.202 4.350 0.000 0.000 0.195 366 E C 2.189 178.788 176.600 -0.002 0.000 1.000 366 E CA 1.192 57.590 56.400 -0.003 0.000 0.803 366 E CB -0.292 29.406 29.700 -0.004 0.000 0.750 366 E HN 0.095 nan 8.360 nan 0.000 0.448 367 V N 2.523 122.436 119.914 -0.002 0.000 2.392 367 V HA -0.233 3.887 4.120 0.000 0.000 0.249 367 V C 1.849 177.943 176.094 0.000 0.000 1.059 367 V CA 1.567 63.867 62.300 -0.000 0.000 1.051 367 V CB -0.485 31.338 31.823 0.000 0.000 0.658 367 V HN 0.227 nan 8.190 nan 0.000 0.455 368 N N -0.103 118.596 118.700 -0.001 0.000 2.515 368 N HA -0.023 4.717 4.740 0.000 0.000 0.185 368 N C 0.729 176.239 175.510 -0.000 0.000 1.109 368 N CA 0.325 53.375 53.050 -0.000 0.000 0.903 368 N CB -0.036 38.450 38.487 -0.001 0.000 0.969 368 N HN 0.506 nan 8.380 nan 0.000 0.450 369 K N 1.838 122.237 120.400 -0.001 0.000 2.336 369 K HA 0.252 4.572 4.320 0.000 0.000 0.290 369 K C 0.396 176.996 176.600 0.000 0.000 1.067 369 K CA 0.265 56.552 56.287 -0.001 0.000 0.962 369 K CB 0.258 32.757 32.500 -0.001 0.000 1.008 369 K HN 0.124 nan 8.250 nan 0.000 0.467 370 K N 0.000 120.400 120.400 0.001 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