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 2o84_1_X DATA FIRST_RESID 3 DATA SEQUENCE DKTVRWcAVS EHEATKcQSF RDHMKSVIPS DGPSVAcVKK ASYLDcIRAI DATA SEQUENCE AANEADAVTL DAGLVYDAYL APNNLKPVVA EFYGSKEDPQ TFYYAVAVVK DATA SEQUENCE KDSGFQMNQL RGKKScHTGL GRSAGWNIPI GLLYcDLPEP RKPLEKAVAN DATA SEQUENCE FFSGScAPcA DGTDFPQLcQ LcPGcGcSTL NQYFGYSGAF KcLKDGAGDV DATA SEQUENCE AFVEHSTIFE NLANKADRDQ YELLcLDNTR KPVDEYKDcH LAQVPSHTVV DATA SEQUENCE ARSMGGKEDL IWELLNQAQE HFGKDKSKEF QLFSSPHGKD LLFKDSAHGF DATA SEQUENCE LKVPPRMDAK MYLGYEYVTA IRNLREGTc 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.306 176.300 0.010 0.000 2.045 3 D CA 0.000 54.003 54.000 0.005 0.000 0.868 3 D CB 0.000 40.801 40.800 0.002 0.000 0.688 4 K N 1.727 122.132 120.400 0.008 0.000 3.095 4 K HA 0.304 4.624 4.320 -0.000 0.000 0.220 4 K C -0.546 176.061 176.600 0.012 0.000 1.216 4 K CA -0.214 56.081 56.287 0.014 0.000 1.167 4 K CB 0.749 33.257 32.500 0.013 0.000 1.199 4 K HN 0.223 nan 8.250 nan 0.000 0.458 5 T N 0.633 115.195 114.554 0.013 0.000 2.771 5 T HA 0.238 4.588 4.350 -0.000 0.000 0.281 5 T C -0.015 174.706 174.700 0.036 0.000 0.982 5 T CA -0.559 61.548 62.100 0.012 0.000 0.978 5 T CB 1.916 70.785 68.868 0.001 0.000 0.930 5 T HN -0.141 nan 8.240 nan 0.000 0.447 6 V N 4.874 124.825 119.914 0.061 0.000 2.406 6 V HA 0.309 4.429 4.120 -0.000 0.000 0.272 6 V C 0.599 176.766 176.094 0.123 0.000 1.043 6 V CA -0.765 61.602 62.300 0.110 0.000 0.915 6 V CB 0.513 32.463 31.823 0.211 0.000 0.988 6 V HN 0.725 nan 8.190 nan 0.000 0.466 7 R N 4.732 125.281 120.500 0.082 0.000 2.210 7 R HA 0.178 4.518 4.340 -0.000 0.000 0.338 7 R C -0.388 175.977 176.300 0.107 0.000 1.062 7 R CA -0.224 55.926 56.100 0.083 0.000 0.902 7 R CB 0.748 31.064 30.300 0.027 0.000 1.050 7 R HN 0.714 nan 8.270 nan 0.000 0.461 8 W N 4.364 125.690 121.300 0.043 0.000 2.272 8 W HA 0.180 4.840 4.660 -0.000 0.000 0.318 8 W C -0.395 176.153 176.519 0.048 0.000 1.255 8 W CA -0.867 56.523 57.345 0.074 0.000 1.200 8 W CB 1.392 30.935 29.460 0.139 0.000 1.170 8 W HN 0.439 nan 8.180 nan 0.000 0.549 9 c N 5.888 124.370 118.600 -0.197 0.000 2.285 9 c HA 0.735 5.305 4.570 -0.000 0.000 0.335 9 c C 0.176 174.382 174.090 0.193 0.000 1.267 9 c CA -0.231 56.093 56.329 -0.008 0.000 1.762 9 c CB -0.901 41.549 42.510 -0.101 0.000 2.365 9 c HN 0.573 nan 8.230 nan 0.000 0.527 10 A N 5.464 128.400 122.820 0.194 0.000 2.330 10 A HA 0.683 5.003 4.320 -0.000 0.000 0.313 10 A C -0.785 176.862 177.584 0.104 0.000 1.124 10 A CA -0.354 51.799 52.037 0.194 0.000 0.774 10 A CB 1.061 20.171 19.000 0.184 0.000 1.198 10 A HN 0.756 nan 8.150 nan 0.000 0.465 11 V N 2.800 122.775 119.914 0.102 0.000 2.334 11 V HA 0.547 4.667 4.120 -0.000 0.000 0.267 11 V C 0.733 176.834 176.094 0.013 0.000 1.040 11 V CA 0.927 63.256 62.300 0.049 0.000 0.866 11 V CB -0.252 31.611 31.823 0.067 0.000 1.019 11 V HN 1.470 nan 8.190 nan 0.000 0.468 12 S N 3.352 119.037 115.700 -0.025 0.000 3.918 12 S HA -0.183 4.287 4.470 -0.000 0.000 0.653 12 S C 1.316 175.867 174.600 -0.081 0.000 1.661 12 S CA 0.738 58.899 58.200 -0.065 0.000 1.805 12 S CB -0.467 62.680 63.200 -0.088 0.000 0.331 12 S HN 0.938 nan 8.310 nan 0.000 1.611 13 E N 0.045 120.137 120.200 -0.181 0.000 2.086 13 E HA -0.261 4.089 4.350 -0.000 0.000 0.200 13 E C 1.641 178.104 176.600 -0.228 0.000 1.012 13 E CA 2.229 58.472 56.400 -0.262 0.000 0.812 13 E CB -0.253 29.184 29.700 -0.439 0.000 0.743 13 E HN 0.746 nan 8.360 nan 0.000 0.453 14 H N 0.136 119.209 119.070 0.006 0.000 2.317 14 H HA 0.014 4.570 4.556 -0.000 0.000 0.304 14 H C 2.098 177.452 175.328 0.044 0.000 1.067 14 H CA 1.003 57.068 56.048 0.027 0.000 1.352 14 H CB 0.049 29.860 29.762 0.081 0.000 1.398 14 H HN 0.117 nan 8.280 nan 0.000 0.510 15 E N 0.832 121.139 120.200 0.179 0.000 2.130 15 E HA -0.233 4.116 4.350 -0.000 0.000 0.196 15 E C 2.462 179.121 176.600 0.098 0.000 0.998 15 E CA 0.810 57.293 56.400 0.138 0.000 0.806 15 E CB -0.174 29.608 29.700 0.136 0.000 0.738 15 E HN 0.510 nan 8.360 nan 0.000 0.459 16 A N 1.011 123.863 122.820 0.054 0.000 1.940 16 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 16 A C 2.383 179.968 177.584 0.001 0.000 1.176 16 A CA 1.985 54.038 52.037 0.026 0.000 0.631 16 A CB -0.793 18.198 19.000 -0.014 0.000 0.814 16 A HN 0.196 nan 8.150 nan 0.000 0.446 17 T N -0.485 114.045 114.554 -0.041 0.000 2.701 17 T HA -0.125 4.225 4.350 -0.000 0.000 0.263 17 T C 1.990 176.688 174.700 -0.004 0.000 1.040 17 T CA 1.596 63.620 62.100 -0.126 0.000 1.147 17 T CB -0.185 68.430 68.868 -0.421 0.000 0.865 17 T HN 0.612 nan 8.240 nan 0.000 0.426 18 K N 0.258 120.730 120.400 0.121 0.000 2.147 18 K HA -0.109 4.211 4.320 -0.000 0.000 0.205 18 K C 2.602 179.342 176.600 0.233 0.000 1.049 18 K CA 1.118 57.570 56.287 0.275 0.000 0.936 18 K CB -0.519 32.139 32.500 0.264 0.000 0.722 18 K HN 0.342 nan 8.250 nan 0.000 0.446 19 c N 1.067 119.759 118.600 0.153 0.000 2.429 19 c HA -0.099 4.471 4.570 -0.000 0.000 0.277 19 c C 2.790 176.922 174.090 0.069 0.000 1.262 19 c CA 1.449 57.874 56.329 0.160 0.000 1.733 19 c CB -0.609 41.985 42.510 0.139 0.000 2.010 19 c HN 0.620 nan 8.230 nan 0.000 0.483 20 Q N 0.740 120.544 119.800 0.007 0.000 2.123 20 Q HA -0.068 4.272 4.340 -0.000 0.000 0.199 20 Q C 2.335 178.242 176.000 -0.154 0.000 0.966 20 Q CA 2.232 57.993 55.803 -0.071 0.000 0.845 20 Q CB -0.379 28.318 28.738 -0.068 0.000 0.907 20 Q HN 0.667 nan 8.270 nan 0.000 0.439 21 S N 0.074 115.704 115.700 -0.116 0.000 2.353 21 S HA -0.137 4.333 4.470 -0.000 0.000 0.222 21 S C 1.419 175.641 174.600 -0.630 0.000 1.035 21 S CA 1.223 59.267 58.200 -0.260 0.000 1.025 21 S CB -0.611 62.641 63.200 0.085 0.000 0.902 21 S HN 0.542 nan 8.310 nan 0.000 0.440 22 F N 2.985 122.450 119.950 -0.809 0.000 2.095 22 F HA -0.147 4.380 4.527 -0.000 0.000 0.298 22 F C 2.362 177.866 175.800 -0.493 0.000 1.104 22 F CA 1.826 59.320 58.000 -0.844 0.000 1.232 22 F CB -0.880 37.977 39.000 -0.240 0.000 0.987 22 F HN 0.082 nan 8.300 nan 0.000 0.475 23 R N 0.297 120.566 120.500 -0.386 0.000 2.083 23 R HA -0.186 4.154 4.340 -0.000 0.000 0.237 23 R C 1.949 178.038 176.300 -0.351 0.000 1.137 23 R CA 2.324 58.195 56.100 -0.382 0.000 0.951 23 R CB -0.654 29.506 30.300 -0.233 0.000 0.851 23 R HN 0.230 nan 8.270 nan 0.000 0.434 24 D N -0.608 119.560 120.400 -0.387 0.000 2.123 24 D HA -0.108 4.532 4.640 -0.000 0.000 0.200 24 D C 1.887 177.933 176.300 -0.422 0.000 0.976 24 D CA 1.473 55.234 54.000 -0.399 0.000 0.831 24 D CB -0.370 40.157 40.800 -0.455 0.000 0.974 24 D HN 0.525 nan 8.370 nan 0.000 0.469 25 H N -0.474 118.357 119.070 -0.398 0.000 2.395 25 H HA 0.054 4.610 4.556 -0.000 0.000 0.299 25 H C 2.083 177.347 175.328 -0.107 0.000 1.070 25 H CA 0.696 56.534 56.048 -0.350 0.000 1.356 25 H CB 0.148 29.430 29.762 -0.800 0.000 1.401 25 H HN -0.014 nan 8.280 nan 0.000 0.524 26 M N 0.568 120.122 119.600 -0.077 0.000 2.132 26 M HA -0.145 4.335 4.480 -0.000 0.000 0.263 26 M C 2.167 178.437 176.300 -0.050 0.000 1.065 26 M CA 1.370 56.698 55.300 0.046 0.000 1.122 26 M CB -0.584 31.936 32.600 -0.133 0.000 1.365 26 M HN 0.166 nan 8.290 nan 0.000 0.411 27 K N 0.255 120.583 120.400 -0.120 0.000 2.103 27 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 27 K C 2.090 178.648 176.600 -0.070 0.000 1.048 27 K CA 1.915 58.138 56.287 -0.107 0.000 0.930 27 K CB 0.026 32.444 32.500 -0.137 0.000 0.716 27 K HN 0.392 nan 8.250 nan 0.000 0.444 28 S N -0.959 114.712 115.700 -0.049 0.000 2.446 28 S HA 0.004 4.473 4.470 -0.000 0.000 0.225 28 S C 0.694 175.294 174.600 -0.001 0.000 1.016 28 S CA 0.181 58.372 58.200 -0.015 0.000 0.943 28 S CB 0.575 63.779 63.200 0.007 0.000 0.786 28 S HN -0.019 nan 8.310 nan 0.000 0.508 29 V N 2.056 121.963 119.914 -0.012 0.000 2.361 29 V HA 0.649 4.769 4.120 -0.000 0.000 0.252 29 V C -0.859 175.076 176.094 -0.264 0.000 0.986 29 V CA -0.458 61.775 62.300 -0.112 0.000 1.033 29 V CB 0.068 31.816 31.823 -0.125 0.000 1.282 29 V HN 0.436 nan 8.190 nan 0.000 0.514 30 I N 3.322 123.819 120.570 -0.122 0.000 2.800 30 I HA 0.605 4.775 4.170 -0.000 0.000 0.294 30 I C -2.377 173.722 176.117 -0.031 0.000 1.538 30 I CA -1.354 59.897 61.300 -0.081 0.000 1.010 30 I CB 3.063 41.019 38.000 -0.073 0.000 1.381 30 I HN 0.271 nan 8.210 nan 0.000 0.462 31 P HA 0.218 nan 4.420 nan 0.000 0.274 31 P C 0.585 177.880 177.300 -0.009 0.000 1.256 31 P CA -0.156 62.942 63.100 -0.002 0.000 0.795 31 P CB 0.694 32.399 31.700 0.009 0.000 1.038 32 S N 0.084 115.779 115.700 -0.007 0.000 2.387 32 S HA -0.185 4.285 4.470 -0.000 0.000 0.230 32 S C 1.369 175.965 174.600 -0.008 0.000 1.035 32 S CA 1.946 60.140 58.200 -0.009 0.000 1.014 32 S CB -0.769 62.427 63.200 -0.006 0.000 0.836 32 S HN 0.697 nan 8.310 nan 0.000 0.466 33 D N -0.019 120.380 120.400 -0.003 0.000 2.346 33 D HA 0.145 4.785 4.640 -0.000 0.000 0.206 33 D C 1.153 177.454 176.300 0.001 0.000 1.001 33 D CA 0.499 54.500 54.000 0.001 0.000 0.871 33 D CB -0.866 39.937 40.800 0.005 0.000 0.943 33 D HN 0.418 nan 8.370 nan 0.000 0.518 34 G N 1.653 110.453 108.800 -0.000 0.000 2.631 34 G HA2 0.292 4.252 3.960 -0.000 0.000 0.271 34 G HA3 0.292 4.252 3.960 -0.000 0.000 0.271 34 G C -2.287 172.610 174.900 -0.005 0.000 1.302 34 G CA -0.806 44.295 45.100 0.002 0.000 1.002 34 G HN 0.085 nan 8.290 nan 0.000 0.519 35 P HA 0.219 nan 4.420 nan 0.000 0.276 35 P C -0.552 176.723 177.300 -0.041 0.000 1.235 35 P CA -0.088 63.008 63.100 -0.008 0.000 0.772 35 P CB 1.301 33.006 31.700 0.009 0.000 0.871 36 S N 1.563 117.235 115.700 -0.046 0.000 2.638 36 S HA 0.543 5.013 4.470 -0.000 0.000 0.298 36 S C -0.254 174.291 174.600 -0.092 0.000 1.111 36 S CA -0.762 57.386 58.200 -0.086 0.000 1.027 36 S CB 1.795 64.955 63.200 -0.067 0.000 1.064 36 S HN 0.452 nan 8.310 nan 0.000 0.525 37 V N 0.755 120.573 119.914 -0.161 0.000 2.735 37 V HA 0.889 5.009 4.120 -0.000 0.000 0.310 37 V C -0.710 175.330 176.094 -0.090 0.000 1.061 37 V CA -0.577 61.645 62.300 -0.131 0.000 0.913 37 V CB 1.447 33.067 31.823 -0.338 0.000 1.005 37 V HN 1.099 nan 8.190 nan 0.000 0.428 38 A N 4.831 127.653 122.820 0.003 0.000 2.354 38 A HA 0.836 5.156 4.320 -0.000 0.000 0.321 38 A C -0.728 176.898 177.584 0.071 0.000 1.125 38 A CA -0.489 51.554 52.037 0.010 0.000 0.799 38 A CB 1.588 20.595 19.000 0.011 0.000 1.293 38 A HN 1.016 nan 8.150 nan 0.000 0.452 39 c N 1.082 119.713 118.600 0.052 0.000 2.345 39 c HA 0.645 5.215 4.570 -0.000 0.000 0.323 39 c C -0.161 173.966 174.090 0.062 0.000 1.276 39 c CA -0.572 55.811 56.329 0.090 0.000 1.543 39 c CB 0.409 42.961 42.510 0.069 0.000 2.211 39 c HN 0.556 nan 8.230 nan 0.000 0.493 40 V N 3.949 123.910 119.914 0.078 0.000 2.350 40 V HA 0.345 4.465 4.120 -0.000 0.000 0.285 40 V C 0.129 176.247 176.094 0.041 0.000 1.014 40 V CA -0.512 61.812 62.300 0.041 0.000 0.831 40 V CB 1.289 33.126 31.823 0.024 0.000 1.000 40 V HN 0.810 nan 8.190 nan 0.000 0.433 41 K N 5.004 125.415 120.400 0.019 0.000 2.297 41 K HA 0.425 4.745 4.320 -0.000 0.000 0.286 41 K C -0.515 176.082 176.600 -0.006 0.000 1.053 41 K CA -0.474 55.819 56.287 0.009 0.000 0.940 41 K CB 0.500 32.995 32.500 -0.009 0.000 1.019 41 K HN 0.436 nan 8.250 nan 0.000 0.475 42 K N 1.910 122.306 120.400 -0.005 0.000 2.395 42 K HA 0.337 4.657 4.320 -0.000 0.000 0.247 42 K C 0.063 176.641 176.600 -0.036 0.000 0.973 42 K CA -0.596 55.677 56.287 -0.024 0.000 0.828 42 K CB 1.859 34.345 32.500 -0.023 0.000 1.272 42 K HN 0.615 nan 8.250 nan 0.000 0.439 43 A N 0.318 123.106 122.820 -0.053 0.000 2.119 43 A HA 0.025 4.345 4.320 -0.000 0.000 0.216 43 A C 0.784 178.319 177.584 -0.082 0.000 1.152 43 A CA 1.348 53.344 52.037 -0.068 0.000 0.708 43 A CB 0.069 19.028 19.000 -0.068 0.000 0.805 43 A HN 0.581 nan 8.150 nan 0.000 0.460 44 S N -3.030 112.626 115.700 -0.073 0.000 2.611 44 S HA 0.382 4.851 4.470 -0.000 0.000 0.268 44 S C 0.514 175.087 174.600 -0.045 0.000 1.156 44 S CA 0.050 58.208 58.200 -0.071 0.000 0.817 44 S CB -0.055 63.065 63.200 -0.133 0.000 1.122 44 S HN 0.827 nan 8.310 nan 0.000 0.466 45 Y N 1.691 121.993 120.300 0.004 0.000 2.352 45 Y HA 0.251 4.801 4.550 -0.000 0.000 0.292 45 Y C 1.600 177.504 175.900 0.007 0.000 1.136 45 Y CA 1.146 59.261 58.100 0.025 0.000 1.227 45 Y CB -0.481 38.019 38.460 0.066 0.000 0.991 45 Y HN 0.502 nan 8.280 nan 0.000 0.545 46 L N 0.452 121.127 121.223 -0.913 0.000 2.093 46 L HA -0.167 4.172 4.340 -0.000 0.000 0.208 46 L C 1.727 178.437 176.870 -0.268 0.000 1.085 46 L CA 1.526 55.980 54.840 -0.643 0.000 0.755 46 L CB -0.464 41.225 42.059 -0.618 0.000 0.904 46 L HN 0.228 nan 8.230 nan 0.000 0.435 47 D N -1.006 119.272 120.400 -0.203 0.000 2.224 47 D HA -0.119 4.521 4.640 -0.000 0.000 0.205 47 D C 2.210 178.462 176.300 -0.081 0.000 0.965 47 D CA 0.872 54.802 54.000 -0.117 0.000 0.852 47 D CB -0.190 40.554 40.800 -0.094 0.000 0.947 47 D HN 0.338 nan 8.370 nan 0.000 0.494 48 c N 0.270 118.831 118.600 -0.065 0.000 2.466 48 c HA 0.044 4.614 4.570 -0.000 0.000 0.278 48 c C 2.792 176.856 174.090 -0.044 0.000 1.288 48 c CA -0.142 56.163 56.329 -0.041 0.000 1.722 48 c CB -0.779 41.727 42.510 -0.006 0.000 2.017 48 c HN 0.317 nan 8.230 nan 0.000 0.488 49 I N 0.653 121.205 120.570 -0.031 0.000 2.208 49 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 49 I C 2.852 178.944 176.117 -0.040 0.000 1.097 49 I CA 1.541 62.830 61.300 -0.019 0.000 1.363 49 I CB -0.531 37.474 38.000 0.009 0.000 1.051 49 I HN 0.335 nan 8.210 nan 0.000 0.413 50 R N 1.101 121.566 120.500 -0.058 0.000 2.092 50 R HA -0.136 4.204 4.340 -0.000 0.000 0.231 50 R C 2.349 178.620 176.300 -0.047 0.000 1.119 50 R CA 1.428 57.495 56.100 -0.054 0.000 0.970 50 R CB -0.195 30.066 30.300 -0.064 0.000 0.864 50 R HN 0.346 nan 8.270 nan 0.000 0.440 51 A N 0.799 123.590 122.820 -0.049 0.000 1.969 51 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 51 A C 2.061 179.618 177.584 -0.045 0.000 1.169 51 A CA 1.106 53.117 52.037 -0.044 0.000 0.635 51 A CB -0.329 18.645 19.000 -0.045 0.000 0.810 51 A HN 0.343 nan 8.150 nan 0.000 0.445 52 I N -0.511 120.028 120.570 -0.051 0.000 2.233 52 I HA -0.183 3.987 4.170 -0.000 0.000 0.243 52 I C 2.939 179.034 176.117 -0.038 0.000 1.093 52 I CA 0.884 62.152 61.300 -0.053 0.000 1.380 52 I CB -0.336 37.623 38.000 -0.069 0.000 1.067 52 I HN 0.320 nan 8.210 nan 0.000 0.413 53 A N 0.795 123.595 122.820 -0.033 0.000 1.940 53 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 53 A C 2.229 179.797 177.584 -0.026 0.000 1.176 53 A CA 1.868 53.889 52.037 -0.027 0.000 0.631 53 A CB -0.650 18.332 19.000 -0.029 0.000 0.814 53 A HN 0.435 nan 8.150 nan 0.000 0.446 54 A N -1.320 121.483 122.820 -0.029 0.000 2.337 54 A HA 0.338 4.658 4.320 -0.000 0.000 0.227 54 A C 0.869 178.439 177.584 -0.023 0.000 1.259 54 A CA 0.670 52.692 52.037 -0.025 0.000 0.870 54 A CB -0.641 18.342 19.000 -0.028 0.000 0.927 54 A HN 0.742 nan 8.150 nan 0.000 0.497 55 N N -0.303 118.383 118.700 -0.023 0.000 2.741 55 N HA -0.185 4.555 4.740 -0.000 0.000 0.251 55 N C 0.276 175.774 175.510 -0.020 0.000 1.112 55 N CA 1.631 54.669 53.050 -0.020 0.000 0.750 55 N CB -1.610 36.868 38.487 -0.014 0.000 1.119 55 N HN 0.720 nan 8.380 nan 0.000 0.561 56 E N -1.243 118.942 120.200 -0.025 0.000 2.481 56 E HA 0.469 4.819 4.350 -0.000 0.000 0.198 56 E C 0.250 176.835 176.600 -0.025 0.000 1.027 56 E CA 0.579 56.965 56.400 -0.023 0.000 0.900 56 E CB 0.529 30.215 29.700 -0.025 0.000 0.993 56 E HN 0.487 nan 8.360 nan 0.000 0.482 57 A N 0.246 123.045 122.820 -0.035 0.000 2.601 57 A HA 0.330 4.649 4.320 -0.000 0.000 0.291 57 A C -0.992 176.551 177.584 -0.067 0.000 1.075 57 A CA -0.713 51.295 52.037 -0.048 0.000 0.671 57 A CB 1.072 20.033 19.000 -0.064 0.000 1.277 57 A HN -0.050 nan 8.150 nan 0.000 0.417 58 D N -0.295 120.049 120.400 -0.093 0.000 2.470 58 D HA 0.431 5.071 4.640 -0.000 0.000 0.238 58 D C 0.498 176.679 176.300 -0.198 0.000 1.054 58 D CA 1.441 55.380 54.000 -0.101 0.000 0.896 58 D CB 1.041 41.815 40.800 -0.043 0.000 1.118 58 D HN 0.965 nan 8.370 nan 0.000 0.497 59 A N 0.876 123.459 122.820 -0.394 0.000 2.488 59 A HA 0.576 4.896 4.320 -0.000 0.000 0.295 59 A C -1.456 175.477 177.584 -1.086 0.000 1.045 59 A CA -0.520 51.097 52.037 -0.701 0.000 0.703 59 A CB 2.124 20.604 19.000 -0.866 0.000 1.271 59 A HN -0.057 nan 8.150 nan 0.000 0.400 60 V N 1.656 121.176 119.914 -0.656 0.000 2.925 60 V HA 0.763 4.883 4.120 -0.000 0.000 0.311 60 V C -0.432 175.598 176.094 -0.107 0.000 1.104 60 V CA -0.300 61.733 62.300 -0.445 0.000 0.954 60 V CB 2.694 34.405 31.823 -0.185 0.000 1.022 60 V HN 1.041 nan 8.190 nan 0.000 0.427 61 T N 7.099 121.733 114.554 0.134 0.000 2.767 61 T HA 0.685 5.035 4.350 -0.000 0.000 0.288 61 T C -0.504 174.302 174.700 0.178 0.000 0.963 61 T CA -0.207 62.050 62.100 0.262 0.000 1.019 61 T CB 0.629 69.751 68.868 0.424 0.000 0.923 61 T HN 0.477 nan 8.240 nan 0.000 0.468 62 L N 2.137 123.431 121.223 0.117 0.000 2.381 62 L HA 0.464 4.804 4.340 -0.000 0.000 0.268 62 L C 0.108 176.848 176.870 -0.217 0.000 0.997 62 L CA -1.310 53.514 54.840 -0.026 0.000 0.818 62 L CB 2.091 44.164 42.059 0.023 0.000 1.310 62 L HN 0.587 nan 8.230 nan 0.000 0.416 63 D N 1.179 121.255 120.400 -0.539 0.000 2.478 63 D HA 0.066 4.706 4.640 -0.000 0.000 0.234 63 D C 1.101 177.372 176.300 -0.047 0.000 1.154 63 D CA 0.821 54.472 54.000 -0.581 0.000 0.874 63 D CB 1.441 42.062 40.800 -0.297 0.000 1.198 63 D HN 0.629 nan 8.370 nan 0.000 0.455 64 A N 3.294 126.197 122.820 0.138 0.000 1.917 64 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 64 A C 2.153 179.911 177.584 0.290 0.000 1.182 64 A CA 2.133 54.284 52.037 0.190 0.000 0.633 64 A CB -1.369 17.625 19.000 -0.010 0.000 0.819 64 A HN 0.735 nan 8.150 nan 0.000 0.448 65 G N -0.184 108.802 108.800 0.310 0.000 2.440 65 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.218 65 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.218 65 G C 1.485 176.552 174.900 0.279 0.000 1.154 65 G CA 1.101 46.426 45.100 0.375 0.000 0.767 65 G HN 0.488 nan 8.290 nan 0.000 0.552 66 L N 0.366 121.666 121.223 0.128 0.000 2.291 66 L HA 0.008 4.348 4.340 -0.000 0.000 0.214 66 L C 2.845 179.811 176.870 0.160 0.000 1.120 66 L CA -0.091 54.794 54.840 0.076 0.000 0.799 66 L CB -0.418 41.536 42.059 -0.175 0.000 0.925 66 L HN 0.053 nan 8.230 nan 0.000 0.446 67 V N -0.384 119.646 119.914 0.192 0.000 2.287 67 V HA -0.346 3.774 4.120 -0.000 0.000 0.248 67 V C 2.334 178.607 176.094 0.298 0.000 1.053 67 V CA 2.072 64.507 62.300 0.226 0.000 1.027 67 V CB -0.617 31.357 31.823 0.252 0.000 0.646 67 V HN 0.409 nan 8.190 nan 0.000 0.447 68 Y N 1.613 122.056 120.300 0.238 0.000 2.070 68 Y HA -0.294 4.256 4.550 -0.000 0.000 0.280 68 Y C 2.373 178.475 175.900 0.337 0.000 1.148 68 Y CA 2.167 60.438 58.100 0.284 0.000 1.125 68 Y CB -0.688 37.905 38.460 0.223 0.000 0.975 68 Y HN 0.333 nan 8.280 nan 0.000 0.492 69 D N 0.090 120.594 120.400 0.173 0.000 2.149 69 D HA -0.219 4.421 4.640 -0.000 0.000 0.194 69 D C 2.129 178.432 176.300 0.006 0.000 1.001 69 D CA 1.790 55.811 54.000 0.035 0.000 0.849 69 D CB -0.647 40.249 40.800 0.160 0.000 0.939 69 D HN 0.486 nan 8.370 nan 0.000 0.449 70 A N -0.278 122.601 122.820 0.099 0.000 2.209 70 A HA -0.114 4.206 4.320 -0.000 0.000 0.212 70 A C 1.819 179.445 177.584 0.069 0.000 1.158 70 A CA 0.791 52.876 52.037 0.080 0.000 0.742 70 A CB -0.825 18.242 19.000 0.112 0.000 0.790 70 A HN 0.514 nan 8.150 nan 0.000 0.472 71 Y N -0.311 119.949 120.300 -0.067 0.000 2.517 71 Y HA 0.431 4.981 4.550 -0.000 0.000 0.281 71 Y C 0.409 176.251 175.900 -0.096 0.000 1.125 71 Y CA -0.670 57.394 58.100 -0.060 0.000 1.283 71 Y CB -0.401 38.045 38.460 -0.023 0.000 1.042 71 Y HN 0.102 nan 8.280 nan 0.000 0.547 72 L N 1.915 122.762 121.223 -0.627 0.000 2.473 72 L HA 0.312 4.652 4.340 -0.000 0.000 0.268 72 L C 0.928 177.605 176.870 -0.322 0.000 1.215 72 L CA -0.228 54.239 54.840 -0.621 0.000 0.823 72 L CB 0.036 41.824 42.059 -0.451 0.000 1.099 72 L HN 0.274 nan 8.230 nan 0.000 0.483 73 A N 2.549 125.213 122.820 -0.260 0.000 2.406 73 A HA 0.376 4.696 4.320 -0.000 0.000 0.243 73 A C -1.480 176.038 177.584 -0.110 0.000 1.082 73 A CA -0.839 51.107 52.037 -0.151 0.000 0.786 73 A CB -0.321 18.608 19.000 -0.120 0.000 1.029 73 A HN 0.712 nan 8.150 nan 0.000 0.495 74 P HA 0.131 nan 4.420 nan 0.000 0.258 74 P C -0.016 177.251 177.300 -0.056 0.000 1.416 74 P CA 0.179 63.241 63.100 -0.063 0.000 0.927 74 P CB 0.019 31.691 31.700 -0.047 0.000 1.444 75 N N 1.066 119.728 118.700 -0.063 0.000 2.258 75 N HA -0.048 4.691 4.740 -0.000 0.000 0.183 75 N C 0.053 175.544 175.510 -0.031 0.000 1.029 75 N CA 0.351 53.375 53.050 -0.044 0.000 0.857 75 N CB -0.578 37.886 38.487 -0.039 0.000 1.008 75 N HN -0.048 nan 8.380 nan 0.000 0.433 76 N N 0.198 118.872 118.700 -0.043 0.000 2.740 76 N HA -0.146 4.594 4.740 -0.000 0.000 0.248 76 N C -1.306 174.231 175.510 0.046 0.000 1.062 76 N CA 0.069 53.117 53.050 -0.003 0.000 0.704 76 N CB -1.405 37.079 38.487 -0.004 0.000 0.968 76 N HN 0.248 nan 8.380 nan 0.000 0.547 77 L N -0.136 121.117 121.223 0.050 0.000 2.416 77 L HA 0.195 4.534 4.340 -0.000 0.000 0.272 77 L C 0.952 177.873 176.870 0.085 0.000 1.161 77 L CA 0.294 55.165 54.840 0.052 0.000 0.845 77 L CB 0.452 42.534 42.059 0.038 0.000 1.119 77 L HN 0.077 nan 8.230 nan 0.000 0.464 78 K N 4.031 124.463 120.400 0.053 0.000 2.164 78 K HA 0.482 4.802 4.320 -0.000 0.000 0.258 78 K C -2.426 174.179 176.600 0.007 0.000 0.951 78 K CA -1.811 54.505 56.287 0.047 0.000 0.844 78 K CB 2.054 34.576 32.500 0.037 0.000 1.099 78 K HN 0.252 nan 8.250 nan 0.000 0.435 79 P HA 0.154 nan 4.420 nan 0.000 0.280 79 P C 0.115 177.335 177.300 -0.132 0.000 1.244 79 P CA -0.244 62.781 63.100 -0.125 0.000 0.784 79 P CB 1.329 32.856 31.700 -0.288 0.000 0.913 80 V N 2.678 122.528 119.914 -0.107 0.000 3.103 80 V HA 0.113 4.233 4.120 -0.000 0.000 0.229 80 V C 0.409 176.478 176.094 -0.042 0.000 1.304 80 V CA 0.573 62.841 62.300 -0.053 0.000 1.298 80 V CB 0.873 32.696 31.823 0.001 0.000 1.093 80 V HN 0.272 nan 8.190 nan 0.000 0.489 81 V N 0.707 120.631 119.914 0.015 0.000 2.686 81 V HA 0.845 4.965 4.120 -0.000 0.000 0.306 81 V C -0.407 175.779 176.094 0.153 0.000 1.065 81 V CA -0.570 61.788 62.300 0.096 0.000 0.894 81 V CB 1.459 33.400 31.823 0.198 0.000 1.004 81 V HN 0.283 nan 8.190 nan 0.000 0.424 82 A N 3.417 126.358 122.820 0.203 0.000 2.312 82 A HA 0.740 5.060 4.320 -0.000 0.000 0.326 82 A C -0.061 177.763 177.584 0.399 0.000 1.172 82 A CA -0.567 51.638 52.037 0.281 0.000 0.821 82 A CB 0.563 19.740 19.000 0.295 0.000 1.166 82 A HN 0.851 nan 8.150 nan 0.000 0.493 83 E N 0.335 120.730 120.200 0.325 0.000 2.390 83 E HA 0.412 4.762 4.350 -0.000 0.000 0.261 83 E C -0.889 175.536 176.600 -0.291 0.000 1.076 83 E CA 0.242 56.635 56.400 -0.013 0.000 0.905 83 E CB 0.723 30.369 29.700 -0.090 0.000 0.984 83 E HN 0.549 nan 8.360 nan 0.000 0.427 84 F N 0.141 119.720 119.950 -0.620 0.000 2.577 84 F HA 0.614 5.141 4.527 -0.000 0.000 0.318 84 F C -1.305 173.969 175.800 -0.877 0.000 1.065 84 F CA -1.073 56.507 58.000 -0.700 0.000 0.929 84 F CB 0.682 39.501 39.000 -0.302 0.000 1.237 84 F HN 0.268 nan 8.300 nan 0.000 0.468 85 Y N 0.134 120.478 120.300 0.073 0.000 2.659 85 Y HA 0.753 5.303 4.550 -0.000 0.000 0.333 85 Y C 1.063 176.900 175.900 -0.104 0.000 1.064 85 Y CA -0.646 57.417 58.100 -0.061 0.000 1.141 85 Y CB 1.476 39.860 38.460 -0.127 0.000 1.316 85 Y HN 1.018 nan 8.280 nan 0.000 0.509 86 G N 0.510 109.272 108.800 -0.063 0.000 3.586 86 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.212 86 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.212 86 G C -0.060 174.526 174.900 -0.525 0.000 1.411 86 G CA 0.298 45.273 45.100 -0.207 0.000 0.898 86 G HN 1.634 nan 8.290 nan 0.000 0.575 87 S N -1.484 113.918 115.700 -0.496 0.000 2.686 87 S HA 0.559 5.029 4.470 -0.000 0.000 0.273 87 S C 0.050 174.595 174.600 -0.092 0.000 1.060 87 S CA 0.339 58.272 58.200 -0.444 0.000 0.845 87 S CB 1.035 64.091 63.200 -0.240 0.000 1.086 87 S HN 0.599 nan 8.310 nan 0.000 0.461 88 K N 0.240 120.665 120.400 0.041 0.000 2.439 88 K HA 0.054 4.374 4.320 -0.000 0.000 0.197 88 K C 1.127 177.671 176.600 -0.094 0.000 1.041 88 K CA 1.155 57.495 56.287 0.089 0.000 0.970 88 K CB -0.121 32.477 32.500 0.164 0.000 0.773 88 K HN 0.522 nan 8.250 nan 0.000 0.479 89 E N 0.961 121.110 120.200 -0.085 0.000 2.014 89 E HA -0.080 4.270 4.350 -0.000 0.000 0.190 89 E C 0.286 176.816 176.600 -0.117 0.000 0.980 89 E CA 1.005 57.352 56.400 -0.088 0.000 0.807 89 E CB 0.124 29.788 29.700 -0.061 0.000 0.770 89 E HN 0.034 nan 8.360 nan 0.000 0.451 90 D N 0.972 121.302 120.400 -0.116 0.000 2.479 90 D HA 0.156 4.796 4.640 -0.000 0.000 0.247 90 D C -2.560 173.645 176.300 -0.158 0.000 1.119 90 D CA -2.510 51.420 54.000 -0.117 0.000 0.922 90 D CB 0.597 41.357 40.800 -0.067 0.000 1.014 90 D HN -0.085 nan 8.370 nan 0.000 0.510 91 P HA 0.134 nan 4.420 nan 0.000 0.275 91 P C -0.740 176.458 177.300 -0.170 0.000 1.228 91 P CA -0.243 62.655 63.100 -0.336 0.000 0.786 91 P CB 1.059 32.172 31.700 -0.979 0.000 0.927 92 Q N 0.369 120.108 119.800 -0.103 0.000 2.356 92 Q HA 0.379 4.719 4.340 -0.000 0.000 0.270 92 Q C 0.132 176.088 176.000 -0.073 0.000 1.058 92 Q CA -0.604 55.086 55.803 -0.189 0.000 0.802 92 Q CB 1.774 30.164 28.738 -0.579 0.000 1.303 92 Q HN 0.448 nan 8.270 nan 0.000 0.444 93 T N -1.818 112.767 114.554 0.052 0.000 3.214 93 T HA 0.358 4.708 4.350 -0.000 0.000 0.264 93 T C -0.031 174.851 174.700 0.304 0.000 1.012 93 T CA -0.256 61.959 62.100 0.191 0.000 0.901 93 T CB -0.536 68.451 68.868 0.200 0.000 1.070 93 T HN 0.458 nan 8.240 nan 0.000 0.561 94 F N 0.037 120.096 119.950 0.182 0.000 2.640 94 F HA 0.854 5.381 4.527 -0.000 0.000 0.324 94 F C -1.081 174.764 175.800 0.076 0.000 1.077 94 F CA -2.227 55.782 58.000 0.015 0.000 0.965 94 F CB 1.096 39.984 39.000 -0.186 0.000 1.351 94 F HN 0.129 nan 8.300 nan 0.000 0.487 95 Y N -1.699 118.563 120.300 -0.063 0.000 2.689 95 Y HA 0.706 5.256 4.550 -0.000 0.000 0.333 95 Y C -2.265 173.514 175.900 -0.202 0.000 1.190 95 Y CA -2.353 55.598 58.100 -0.249 0.000 1.063 95 Y CB 0.852 39.108 38.460 -0.339 0.000 1.294 95 Y HN 0.589 nan 8.280 nan 0.000 0.466 96 Y N 1.418 121.924 120.300 0.342 0.000 2.341 96 Y HA 0.662 5.212 4.550 -0.000 0.000 0.340 96 Y C 0.350 176.425 175.900 0.291 0.000 0.997 96 Y CA -0.843 57.355 58.100 0.163 0.000 1.149 96 Y CB 1.492 39.944 38.460 -0.013 0.000 1.171 96 Y HN 0.846 nan 8.280 nan 0.000 0.494 97 A N 4.061 127.097 122.820 0.361 0.000 2.396 97 A HA 0.552 4.872 4.320 -0.000 0.000 0.279 97 A C -0.158 177.665 177.584 0.398 0.000 1.165 97 A CA -0.394 51.860 52.037 0.362 0.000 0.824 97 A CB -0.563 18.605 19.000 0.279 0.000 1.100 97 A HN 0.698 nan 8.150 nan 0.000 0.516 98 V N -0.262 119.874 119.914 0.370 0.000 2.960 98 V HA 0.926 5.046 4.120 -0.000 0.000 0.315 98 V C 0.092 176.378 176.094 0.319 0.000 1.087 98 V CA -0.539 61.960 62.300 0.333 0.000 0.982 98 V CB 1.684 33.679 31.823 0.287 0.000 1.039 98 V HN 1.450 nan 8.190 nan 0.000 0.437 99 A N 2.978 125.964 122.820 0.277 0.000 2.316 99 A HA 0.761 5.080 4.320 -0.000 0.000 0.324 99 A C -0.438 177.202 177.584 0.093 0.000 1.375 99 A CA -0.534 51.623 52.037 0.200 0.000 0.882 99 A CB 0.519 19.695 19.000 0.294 0.000 1.152 99 A HN 1.144 nan 8.150 nan 0.000 0.512 100 V N 3.648 123.593 119.914 0.051 0.000 2.465 100 V HA 0.542 4.662 4.120 -0.000 0.000 0.279 100 V C 0.468 176.601 176.094 0.064 0.000 1.045 100 V CA -0.147 62.207 62.300 0.091 0.000 0.938 100 V CB 0.935 32.850 31.823 0.154 0.000 0.986 100 V HN 0.918 nan 8.190 nan 0.000 0.467 101 V N 1.885 121.853 119.914 0.091 0.000 3.167 101 V HA 0.671 4.791 4.120 -0.000 0.000 0.310 101 V C -0.602 175.515 176.094 0.038 0.000 1.207 101 V CA -1.314 61.015 62.300 0.048 0.000 1.059 101 V CB 2.196 33.969 31.823 -0.083 0.000 1.079 101 V HN 0.683 nan 8.190 nan 0.000 0.446 102 K N 1.324 121.673 120.400 -0.085 0.000 2.201 102 K HA 0.351 4.671 4.320 -0.000 0.000 0.278 102 K C -0.266 176.197 176.600 -0.228 0.000 1.027 102 K CA -0.559 55.560 56.287 -0.281 0.000 0.909 102 K CB 1.528 33.844 32.500 -0.306 0.000 1.062 102 K HN 0.774 nan 8.250 nan 0.000 0.465 103 K N 2.313 122.569 120.400 -0.240 0.000 2.550 103 K HA -0.182 4.138 4.320 -0.000 0.000 0.280 103 K C -0.401 176.109 176.600 -0.150 0.000 0.987 103 K CA 0.879 57.066 56.287 -0.166 0.000 1.048 103 K CB 0.210 32.628 32.500 -0.137 0.000 0.879 103 K HN 0.599 nan 8.250 nan 0.000 0.491 104 D N 1.171 121.494 120.400 -0.128 0.000 3.077 104 D HA -0.169 4.471 4.640 -0.000 0.000 0.212 104 D C 0.679 176.927 176.300 -0.085 0.000 1.125 104 D CA 1.533 55.475 54.000 -0.096 0.000 0.970 104 D CB -1.462 39.293 40.800 -0.074 0.000 1.110 104 D HN 0.644 nan 8.370 nan 0.000 0.419 105 S N -1.195 114.432 115.700 -0.121 0.000 2.481 105 S HA 0.229 4.698 4.470 -0.000 0.000 0.231 105 S C 1.872 176.476 174.600 0.007 0.000 0.996 105 S CA 1.726 59.902 58.200 -0.041 0.000 0.942 105 S CB 0.671 63.870 63.200 -0.003 0.000 0.768 105 S HN 0.963 nan 8.310 nan 0.000 0.520 106 G N 2.024 110.757 108.800 -0.111 0.000 4.686 106 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.235 106 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.235 106 G C 0.143 175.003 174.900 -0.065 0.000 1.589 106 G CA -0.158 44.923 45.100 -0.032 0.000 1.172 106 G HN 1.008 nan 8.290 nan 0.000 0.660 107 F N 2.787 122.737 119.950 0.000 0.000 2.684 107 F HA 0.531 5.058 4.527 -0.000 0.000 0.334 107 F C 0.660 176.476 175.800 0.027 0.000 1.170 107 F CA 0.492 58.501 58.000 0.015 0.000 1.376 107 F CB 0.211 39.223 39.000 0.019 0.000 1.056 107 F HN 0.597 nan 8.300 nan 0.000 0.632 108 Q N 1.607 121.534 119.800 0.211 0.000 3.156 108 Q HA 0.327 4.667 4.340 -0.000 0.000 0.301 108 Q C 0.928 177.114 176.000 0.311 0.000 1.026 108 Q CA -0.856 55.032 55.803 0.142 0.000 0.827 108 Q CB 1.145 29.934 28.738 0.085 0.000 1.490 108 Q HN 0.907 nan 8.270 nan 0.000 0.492 109 M N 1.674 121.411 119.600 0.228 0.000 2.156 109 M HA -0.127 4.353 4.480 -0.000 0.000 0.264 109 M C 1.097 177.539 176.300 0.237 0.000 1.067 109 M CA 1.776 57.232 55.300 0.260 0.000 1.131 109 M CB -0.109 32.610 32.600 0.198 0.000 1.368 109 M HN 0.576 nan 8.290 nan 0.000 0.416 110 N N -0.513 118.291 118.700 0.173 0.000 2.521 110 N HA -0.091 4.649 4.740 -0.000 0.000 0.188 110 N C 0.113 175.713 175.510 0.149 0.000 1.146 110 N CA 0.518 53.658 53.050 0.149 0.000 0.893 110 N CB -0.494 38.052 38.487 0.098 0.000 0.975 110 N HN 0.557 nan 8.380 nan 0.000 0.451 111 Q N -0.110 119.797 119.800 0.180 0.000 2.182 111 Q HA 0.339 4.679 4.340 -0.000 0.000 0.270 111 Q C 0.720 176.793 176.000 0.122 0.000 0.861 111 Q CA -0.144 55.745 55.803 0.144 0.000 1.098 111 Q CB 0.505 29.343 28.738 0.167 0.000 1.188 111 Q HN 0.273 nan 8.270 nan 0.000 0.464 112 L N -0.018 121.303 121.223 0.164 0.000 2.418 112 L HA 0.098 4.438 4.340 -0.000 0.000 0.218 112 L C 1.181 177.924 176.870 -0.211 0.000 1.125 112 L CA 0.258 55.169 54.840 0.118 0.000 0.835 112 L CB 0.130 42.470 42.059 0.468 0.000 0.953 112 L HN 0.229 nan 8.230 nan 0.000 0.454 113 R N 0.261 120.450 120.500 -0.518 0.000 2.570 113 R HA 0.134 4.474 4.340 -0.000 0.000 0.277 113 R C 0.997 176.965 176.300 -0.553 0.000 1.039 113 R CA 1.045 56.476 56.100 -1.114 0.000 1.065 113 R CB 0.268 30.053 30.300 -0.859 0.000 0.964 113 R HN 0.278 nan 8.270 nan 0.000 0.428 114 G N 2.611 111.113 108.800 -0.496 0.000 2.176 114 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.253 114 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.253 114 G C -0.238 174.565 174.900 -0.162 0.000 0.979 114 G CA 0.133 45.086 45.100 -0.245 0.000 0.641 114 G HN 0.500 nan 8.290 nan 0.000 0.530 115 K N 0.053 120.371 120.400 -0.136 0.000 2.210 115 K HA 0.595 4.915 4.320 -0.000 0.000 0.236 115 K C 0.240 176.843 176.600 0.006 0.000 1.016 115 K CA -0.633 55.564 56.287 -0.150 0.000 0.913 115 K CB 0.847 33.122 32.500 -0.375 0.000 1.141 115 K HN 0.093 nan 8.250 nan 0.000 0.462 116 K N 1.327 121.665 120.400 -0.105 0.000 2.185 116 K HA 0.254 4.574 4.320 -0.000 0.000 0.269 116 K C -0.146 176.298 176.600 -0.261 0.000 0.987 116 K CA -0.391 55.829 56.287 -0.113 0.000 0.865 116 K CB 1.412 33.856 32.500 -0.093 0.000 1.090 116 K HN 0.727 nan 8.250 nan 0.000 0.450 117 S N 0.609 116.078 115.700 -0.386 0.000 2.473 117 S HA 0.452 4.922 4.470 -0.000 0.000 0.307 117 S C -0.248 174.108 174.600 -0.408 0.000 1.094 117 S CA -0.844 56.991 58.200 -0.609 0.000 1.070 117 S CB 0.656 63.117 63.200 -1.232 0.000 1.019 117 S HN 0.556 nan 8.310 nan 0.000 0.480 118 c N 4.854 123.182 118.600 -0.452 0.000 2.298 118 c HA 0.612 5.182 4.570 -0.000 0.000 0.323 118 c C 0.161 174.093 174.090 -0.264 0.000 1.284 118 c CA -0.678 55.486 56.329 -0.274 0.000 1.577 118 c CB -0.916 41.448 42.510 -0.243 0.000 2.249 118 c HN 0.872 nan 8.230 nan 0.000 0.497 119 H N 1.208 120.368 119.070 0.150 0.000 2.573 119 H HA 0.277 4.833 4.556 -0.000 0.000 0.351 119 H C 1.059 176.453 175.328 0.109 0.000 1.163 119 H CA -0.054 56.135 56.048 0.235 0.000 1.205 119 H CB 1.712 31.681 29.762 0.345 0.000 1.605 119 H HN 0.699 nan 8.280 nan 0.000 0.525 120 T N -0.248 114.404 114.554 0.164 0.000 2.821 120 T HA 0.148 4.498 4.350 -0.000 0.000 0.267 120 T C 1.017 175.657 174.700 -0.100 0.000 1.046 120 T CA 0.669 62.710 62.100 -0.098 0.000 1.139 120 T CB 0.123 68.814 68.868 -0.295 0.000 0.871 120 T HN 0.825 nan 8.240 nan 0.000 0.454 121 G N 0.313 109.142 108.800 0.049 0.000 2.376 121 G HA2 0.403 4.363 3.960 -0.000 0.000 0.302 121 G HA3 0.403 4.363 3.960 -0.000 0.000 0.302 121 G C -1.597 173.264 174.900 -0.064 0.000 1.586 121 G CA -0.985 44.136 45.100 0.034 0.000 0.907 121 G HN 0.404 nan 8.290 nan 0.000 0.655 122 L N 1.431 122.505 121.223 -0.249 0.000 2.578 122 L HA 0.398 4.738 4.340 -0.000 0.000 0.279 122 L C 1.721 178.383 176.870 -0.347 0.000 1.227 122 L CA 2.874 57.331 54.840 -0.638 0.000 0.900 122 L CB 0.622 42.337 42.059 -0.575 0.000 1.144 122 L HN 2.318 nan 8.230 nan 0.000 0.496 123 G N 3.159 111.741 108.800 -0.364 0.000 2.225 123 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.254 123 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.254 123 G C 0.625 175.602 174.900 0.128 0.000 0.988 123 G CA 0.227 45.328 45.100 0.002 0.000 0.625 123 G HN 0.604 nan 8.290 nan 0.000 0.527 124 R N 1.059 121.627 120.500 0.114 0.000 2.490 124 R HA 0.547 4.887 4.340 -0.000 0.000 0.280 124 R C 1.708 178.165 176.300 0.262 0.000 1.077 124 R CA 0.200 56.384 56.100 0.140 0.000 1.065 124 R CB 0.798 31.125 30.300 0.044 0.000 1.003 124 R HN 0.203 nan 8.270 nan 0.000 0.470 125 S N 2.178 118.046 115.700 0.281 0.000 2.404 125 S HA -0.321 4.149 4.470 -0.000 0.000 0.230 125 S C 1.830 176.590 174.600 0.267 0.000 1.046 125 S CA 2.048 60.432 58.200 0.306 0.000 1.135 125 S CB -0.261 63.035 63.200 0.160 0.000 1.056 125 S HN 0.822 nan 8.310 nan 0.000 0.426 126 A N 0.617 123.614 122.820 0.296 0.000 2.072 126 A HA 0.351 4.671 4.320 -0.000 0.000 0.216 126 A C 2.183 179.962 177.584 0.324 0.000 1.156 126 A CA 1.189 53.418 52.037 0.320 0.000 0.701 126 A CB -0.820 18.450 19.000 0.449 0.000 0.816 126 A HN 0.537 nan 8.150 nan 0.000 0.458 127 G N -2.355 106.630 108.800 0.309 0.000 2.494 127 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.216 127 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.216 127 G C 1.252 176.448 174.900 0.493 0.000 1.140 127 G CA 0.907 46.232 45.100 0.376 0.000 0.801 127 G HN 0.594 nan 8.290 nan 0.000 0.536 128 W N -0.255 121.114 121.300 0.114 0.000 5.029 128 W HA 0.079 4.739 4.660 -0.000 0.000 0.184 128 W C 1.490 178.002 176.519 -0.012 0.000 1.092 128 W CA 0.169 57.528 57.345 0.023 0.000 2.098 128 W CB -0.186 29.266 29.460 -0.014 0.000 0.777 128 W HN 0.040 nan 8.180 nan 0.000 1.010 129 N N 1.638 120.447 118.700 0.183 0.000 2.084 129 N HA -0.171 4.569 4.740 -0.000 0.000 0.190 129 N C 1.544 177.017 175.510 -0.063 0.000 1.030 129 N CA 2.125 55.200 53.050 0.042 0.000 0.849 129 N CB -0.670 37.898 38.487 0.135 0.000 1.012 129 N HN 0.099 nan 8.380 nan 0.000 0.423 130 I N 1.254 121.837 120.570 0.023 0.000 2.133 130 I HA -0.108 4.062 4.170 -0.000 0.000 0.238 130 I C -0.615 175.438 176.117 -0.107 0.000 1.074 130 I CA 1.072 62.375 61.300 0.005 0.000 1.342 130 I CB -2.418 35.645 38.000 0.104 0.000 1.053 130 I HN 0.020 nan 8.210 nan 0.000 0.404 131 P HA -0.115 nan 4.420 nan 0.000 0.216 131 P C 1.929 178.972 177.300 -0.429 0.000 1.150 131 P CA 1.277 64.114 63.100 -0.438 0.000 0.837 131 P CB 0.065 31.114 31.700 -1.086 0.000 0.786 132 I N -0.871 119.401 120.570 -0.497 0.000 2.406 132 I HA -0.004 4.166 4.170 -0.000 0.000 0.249 132 I C 2.427 178.358 176.117 -0.309 0.000 1.122 132 I CA 1.349 62.328 61.300 -0.535 0.000 1.431 132 I CB -2.189 35.211 38.000 -1.000 0.000 1.087 132 I HN -0.021 nan 8.210 nan 0.000 0.424 133 G N 0.997 109.647 108.800 -0.249 0.000 2.442 133 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.219 133 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.219 133 G C 1.788 176.620 174.900 -0.113 0.000 1.141 133 G CA 0.441 45.438 45.100 -0.170 0.000 0.763 133 G HN 0.343 nan 8.290 nan 0.000 0.554 134 L N -0.753 120.401 121.223 -0.116 0.000 2.217 134 L HA 0.142 4.482 4.340 -0.000 0.000 0.211 134 L C 2.024 178.844 176.870 -0.083 0.000 1.107 134 L CA 0.106 54.902 54.840 -0.073 0.000 0.783 134 L CB -0.020 42.014 42.059 -0.043 0.000 0.919 134 L HN 0.132 nan 8.230 nan 0.000 0.442 135 L N -1.910 119.220 121.223 -0.155 0.000 2.667 135 L HA 0.040 4.380 4.340 -0.000 0.000 0.232 135 L C 1.646 178.311 176.870 -0.342 0.000 1.138 135 L CA 0.496 55.175 54.840 -0.269 0.000 0.921 135 L CB -0.627 41.212 42.059 -0.366 0.000 1.180 135 L HN 0.109 nan 8.230 nan 0.000 0.487 136 Y N -0.407 119.705 120.300 -0.314 0.000 2.114 136 Y HA -0.341 4.209 4.550 -0.000 0.000 0.282 136 Y C 2.406 178.161 175.900 -0.241 0.000 1.165 136 Y CA 2.248 60.180 58.100 -0.280 0.000 1.148 136 Y CB -0.156 38.181 38.460 -0.204 0.000 0.972 136 Y HN 0.228 nan 8.280 nan 0.000 0.504 137 c N 0.298 118.829 118.600 -0.114 0.000 2.539 137 c HA -0.001 4.569 4.570 -0.000 0.000 0.268 137 c C 1.903 175.884 174.090 -0.180 0.000 1.395 137 c CA 0.563 56.807 56.329 -0.142 0.000 1.757 137 c CB -1.066 41.441 42.510 -0.007 0.000 1.851 137 c HN 0.533 nan 8.230 nan 0.000 0.545 138 D N 0.954 121.205 120.400 -0.247 0.000 2.277 138 D HA 0.068 4.708 4.640 -0.000 0.000 0.208 138 D C 0.761 176.908 176.300 -0.254 0.000 0.962 138 D CA 0.439 54.317 54.000 -0.204 0.000 0.865 138 D CB -0.091 40.574 40.800 -0.226 0.000 0.939 138 D HN 0.429 nan 8.370 nan 0.000 0.510 139 L N 2.024 122.938 121.223 -0.514 0.000 2.467 139 L HA 0.203 4.543 4.340 -0.000 0.000 0.270 139 L C -1.853 174.918 176.870 -0.165 0.000 1.205 139 L CA -1.576 53.031 54.840 -0.389 0.000 0.828 139 L CB -0.241 41.508 42.059 -0.516 0.000 1.101 139 L HN -0.082 nan 8.230 nan 0.000 0.479 140 P HA 0.137 nan 4.420 nan 0.000 0.274 140 P C -1.064 176.189 177.300 -0.078 0.000 1.237 140 P CA -0.479 62.598 63.100 -0.038 0.000 0.793 140 P CB 0.679 32.383 31.700 0.007 0.000 0.977 141 E N 1.786 121.952 120.200 -0.058 0.000 2.301 141 E HA 0.323 4.673 4.350 -0.000 0.000 0.275 141 E C -1.631 174.956 176.600 -0.020 0.000 1.030 141 E CA -1.551 54.817 56.400 -0.052 0.000 0.852 141 E CB -0.062 29.614 29.700 -0.040 0.000 1.060 141 E HN 0.464 nan 8.360 nan 0.000 0.401 142 P HA 0.207 nan 4.420 nan 0.000 0.277 142 P C -0.255 177.021 177.300 -0.039 0.000 1.240 142 P CA -0.381 62.710 63.100 -0.016 0.000 0.798 142 P CB 1.064 32.772 31.700 0.013 0.000 0.979 143 R N 0.206 120.666 120.500 -0.067 0.000 2.334 143 R HA 0.168 4.508 4.340 -0.000 0.000 0.216 143 R C 0.122 176.420 176.300 -0.003 0.000 0.905 143 R CA -0.016 56.007 56.100 -0.129 0.000 1.064 143 R CB 0.317 30.396 30.300 -0.369 0.000 1.046 143 R HN 0.270 nan 8.270 nan 0.000 0.508 144 K N 1.473 121.899 120.400 0.043 0.000 2.292 144 K HA 0.377 4.697 4.320 -0.000 0.000 0.257 144 K C -2.449 174.206 176.600 0.091 0.000 0.940 144 K CA -2.421 53.915 56.287 0.082 0.000 0.811 144 K CB 1.682 34.235 32.500 0.088 0.000 1.120 144 K HN -0.149 nan 8.250 nan 0.000 0.428 145 P HA 0.206 nan 4.420 nan 0.000 0.272 145 P C 1.010 178.360 177.300 0.083 0.000 1.230 145 P CA -0.559 62.622 63.100 0.135 0.000 0.788 145 P CB 0.860 32.700 31.700 0.233 0.000 0.949 146 L N 0.678 121.950 121.223 0.082 0.000 2.056 146 L HA -0.209 4.130 4.340 -0.000 0.000 0.207 146 L C 1.889 178.785 176.870 0.044 0.000 1.078 146 L CA 1.755 56.646 54.840 0.086 0.000 0.749 146 L CB -0.197 41.968 42.059 0.175 0.000 0.901 146 L HN 0.384 nan 8.230 nan 0.000 0.433 147 E N -0.046 120.090 120.200 -0.106 0.000 2.038 147 E HA -0.294 4.056 4.350 -0.000 0.000 0.195 147 E C 2.000 178.413 176.600 -0.311 0.000 1.000 147 E CA 1.378 57.543 56.400 -0.392 0.000 0.803 147 E CB -0.151 28.674 29.700 -1.457 0.000 0.750 147 E HN 0.103 nan 8.360 nan 0.000 0.448 148 K N 0.355 120.620 120.400 -0.223 0.000 2.209 148 K HA -0.006 4.313 4.320 -0.000 0.000 0.204 148 K C 1.605 178.276 176.600 0.119 0.000 1.048 148 K CA 1.306 57.701 56.287 0.180 0.000 0.940 148 K CB -0.245 32.487 32.500 0.387 0.000 0.729 148 K HN 0.144 nan 8.250 nan 0.000 0.451 149 A N -0.188 122.662 122.820 0.049 0.000 2.081 149 A HA 0.054 4.374 4.320 -0.000 0.000 0.214 149 A C 2.037 179.622 177.584 0.003 0.000 1.158 149 A CA 0.903 52.946 52.037 0.011 0.000 0.724 149 A CB -0.393 18.571 19.000 -0.060 0.000 0.826 149 A HN 0.205 nan 8.150 nan 0.000 0.463 150 V N -2.407 117.530 119.914 0.039 0.000 2.649 150 V HA 0.123 4.243 4.120 -0.000 0.000 0.248 150 V C 2.319 178.588 176.094 0.293 0.000 1.054 150 V CA 1.637 63.998 62.300 0.102 0.000 1.073 150 V CB -0.803 31.083 31.823 0.106 0.000 0.699 150 V HN 0.423 nan 8.190 nan 0.000 0.463 151 A N 1.500 124.476 122.820 0.261 0.000 1.917 151 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 151 A C 2.020 179.734 177.584 0.216 0.000 1.182 151 A CA 2.371 54.572 52.037 0.273 0.000 0.633 151 A CB -0.970 18.175 19.000 0.242 0.000 0.819 151 A HN 0.663 nan 8.150 nan 0.000 0.448 152 N N -1.272 117.521 118.700 0.155 0.000 2.244 152 N HA -0.092 4.648 4.740 -0.000 0.000 0.183 152 N C 1.396 176.951 175.510 0.075 0.000 1.016 152 N CA 1.259 54.371 53.050 0.103 0.000 0.866 152 N CB -0.573 37.960 38.487 0.076 0.000 0.980 152 N HN 0.534 nan 8.380 nan 0.000 0.430 153 F N 0.846 120.712 119.950 -0.140 0.000 2.084 153 F HA 0.034 4.561 4.527 -0.000 0.000 0.296 153 F C 0.497 176.113 175.800 -0.307 0.000 1.111 153 F CA 0.791 58.597 58.000 -0.323 0.000 1.224 153 F CB -0.204 38.434 39.000 -0.603 0.000 0.991 153 F HN -0.230 nan 8.300 nan 0.000 0.471 154 F N -0.160 119.849 119.950 0.098 0.000 2.368 154 F HA 0.233 4.760 4.527 -0.000 0.000 0.315 154 F C 1.364 177.153 175.800 -0.017 0.000 1.145 154 F CA -0.516 57.481 58.000 -0.005 0.000 1.095 154 F CB 0.381 39.471 39.000 0.150 0.000 1.286 154 F HN -0.169 nan 8.300 nan 0.000 0.530 155 S N -0.154 115.647 115.700 0.169 0.000 2.519 155 S HA 0.610 5.079 4.470 -0.000 0.000 0.245 155 S C 0.025 174.684 174.600 0.098 0.000 1.152 155 S CA -0.046 58.203 58.200 0.082 0.000 1.175 155 S CB -0.706 62.500 63.200 0.010 0.000 0.829 155 S HN 1.330 nan 8.310 nan 0.000 0.472 156 G N 0.089 108.983 108.800 0.156 0.000 2.764 156 G HA2 0.296 4.256 3.960 -0.000 0.000 0.678 156 G HA3 0.296 4.256 3.960 -0.000 0.000 0.678 156 G C -0.813 174.171 174.900 0.141 0.000 1.341 156 G CA -0.687 44.493 45.100 0.132 0.000 0.836 156 G HN 0.509 nan 8.290 nan 0.000 0.632 157 S N -1.162 114.635 115.700 0.161 0.000 2.685 157 S HA 0.809 5.279 4.470 -0.000 0.000 0.282 157 S C -0.964 173.745 174.600 0.180 0.000 1.159 157 S CA -0.092 58.212 58.200 0.173 0.000 0.833 157 S CB 2.146 65.534 63.200 0.312 0.000 1.151 157 S HN 1.884 nan 8.310 nan 0.000 0.485 158 c N 2.456 121.191 118.600 0.225 0.000 2.547 158 c HA 0.804 5.374 4.570 -0.000 0.000 0.327 158 c C -0.334 173.948 174.090 0.319 0.000 1.076 158 c CA -0.315 56.153 56.329 0.231 0.000 1.390 158 c CB -1.062 41.558 42.510 0.185 0.000 1.918 158 c HN 0.875 nan 8.230 nan 0.000 0.438 159 A N 7.738 130.698 122.820 0.232 0.000 2.511 159 A HA 0.674 4.994 4.320 -0.000 0.000 0.340 159 A C -2.618 175.018 177.584 0.088 0.000 1.396 159 A CA -1.202 50.907 52.037 0.120 0.000 0.887 159 A CB 0.055 18.980 19.000 -0.125 0.000 1.145 159 A HN 0.707 nan 8.150 nan 0.000 0.497 160 P HA 0.126 nan 4.420 nan 0.000 0.264 160 P C 0.496 177.886 177.300 0.149 0.000 1.179 160 P CA 0.499 63.734 63.100 0.225 0.000 0.763 160 P CB 0.189 32.135 31.700 0.409 0.000 0.806 161 c N 0.443 119.130 118.600 0.145 0.000 5.102 161 c HA -0.119 4.451 4.570 -0.000 0.000 0.236 161 c C 1.188 175.307 174.090 0.049 0.000 1.316 161 c CA 0.345 56.745 56.329 0.118 0.000 1.394 161 c CB -2.529 40.116 42.510 0.225 0.000 1.902 161 c HN 0.809 nan 8.230 nan 0.000 0.644 162 A N 0.534 123.364 122.820 0.016 0.000 2.304 162 A HA 0.522 4.842 4.320 -0.000 0.000 0.271 162 A C 0.055 177.706 177.584 0.112 0.000 1.091 162 A CA 0.549 52.602 52.037 0.026 0.000 0.812 162 A CB 0.210 19.191 19.000 -0.031 0.000 1.056 162 A HN 0.460 nan 8.150 nan 0.000 0.489 163 D N 0.838 121.358 120.400 0.199 0.000 2.325 163 D HA 0.353 4.993 4.640 -0.000 0.000 0.251 163 D C 1.254 177.645 176.300 0.151 0.000 1.196 163 D CA 0.689 54.774 54.000 0.142 0.000 0.866 163 D CB 0.992 41.843 40.800 0.085 0.000 1.101 163 D HN 0.457 nan 8.370 nan 0.000 0.476 164 G N 2.412 111.266 108.800 0.090 0.000 2.744 164 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.211 164 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.211 164 G C 1.383 176.298 174.900 0.026 0.000 1.143 164 G CA 1.106 46.255 45.100 0.082 0.000 0.788 164 G HN 0.593 nan 8.290 nan 0.000 0.534 165 T N -1.330 113.208 114.554 -0.026 0.000 2.814 165 T HA -0.061 4.289 4.350 -0.000 0.000 0.254 165 T C 1.821 176.432 174.700 -0.149 0.000 1.037 165 T CA 1.433 63.494 62.100 -0.065 0.000 1.143 165 T CB -0.227 68.602 68.868 -0.065 0.000 0.866 165 T HN 0.035 nan 8.240 nan 0.000 0.431 166 D N 1.268 121.490 120.400 -0.296 0.000 2.144 166 D HA 0.013 4.653 4.640 -0.000 0.000 0.199 166 D C -0.051 175.750 176.300 -0.833 0.000 0.984 166 D CA 1.005 54.597 54.000 -0.680 0.000 0.834 166 D CB -0.209 39.963 40.800 -1.045 0.000 0.955 166 D HN 0.563 nan 8.370 nan 0.000 0.465 167 F N -1.126 118.851 119.950 0.044 0.000 2.646 167 F HA 0.310 4.837 4.527 -0.000 0.000 0.336 167 F C -1.897 173.944 175.800 0.068 0.000 1.437 167 F CA -2.022 56.015 58.000 0.062 0.000 1.142 167 F CB 1.579 40.622 39.000 0.072 0.000 1.530 167 F HN -0.221 nan 8.300 nan 0.000 0.591 168 P HA -0.234 nan 4.420 nan 0.000 0.217 168 P C 1.795 179.185 177.300 0.149 0.000 1.148 168 P CA 1.373 64.548 63.100 0.124 0.000 0.828 168 P CB 0.350 32.099 31.700 0.082 0.000 0.783 169 Q N -0.526 119.380 119.800 0.177 0.000 2.119 169 Q HA -0.069 4.271 4.340 -0.000 0.000 0.201 169 Q C 1.947 178.066 176.000 0.198 0.000 0.972 169 Q CA 1.074 56.982 55.803 0.176 0.000 0.847 169 Q CB -0.899 27.952 28.738 0.188 0.000 0.903 169 Q HN 0.178 nan 8.270 nan 0.000 0.433 170 L N -0.653 120.705 121.223 0.225 0.000 2.450 170 L HA -0.149 4.191 4.340 -0.000 0.000 0.224 170 L C 1.029 178.011 176.870 0.187 0.000 1.149 170 L CA 0.427 55.397 54.840 0.216 0.000 0.816 170 L CB -0.095 42.073 42.059 0.181 0.000 0.932 170 L HN 0.409 nan 8.230 nan 0.000 0.449 171 c N -1.761 116.939 118.600 0.167 0.000 3.125 171 c HA 0.086 4.656 4.570 -0.000 0.000 0.284 171 c C 2.196 176.367 174.090 0.135 0.000 1.386 171 c CA -0.640 55.778 56.329 0.148 0.000 1.763 171 c CB -0.355 42.230 42.510 0.126 0.000 2.377 171 c HN 0.493 nan 8.230 nan 0.000 0.620 172 Q N 0.789 120.669 119.800 0.133 0.000 2.124 172 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 172 Q C 1.621 177.690 176.000 0.115 0.000 0.977 172 Q CA 1.462 57.332 55.803 0.112 0.000 0.850 172 Q CB 0.084 28.885 28.738 0.105 0.000 0.901 172 Q HN 0.494 nan 8.270 nan 0.000 0.429 173 L N -0.365 120.934 121.223 0.128 0.000 2.446 173 L HA 0.059 4.399 4.340 -0.000 0.000 0.219 173 L C 0.669 177.691 176.870 0.254 0.000 1.116 173 L CA 0.434 55.356 54.840 0.137 0.000 0.844 173 L CB 0.483 42.577 42.059 0.060 0.000 0.970 173 L HN 0.462 nan 8.230 nan 0.000 0.457 174 c N -2.924 115.815 118.600 0.232 0.000 3.287 174 c HA 0.544 5.114 4.570 -0.000 0.000 0.260 174 c C -2.670 171.506 174.090 0.144 0.000 1.133 174 c CA -2.469 53.999 56.329 0.233 0.000 1.402 174 c CB -0.028 42.662 42.510 0.300 0.000 1.832 174 c HN 0.015 nan 8.230 nan 0.000 0.509 175 P HA 0.333 nan 4.420 nan 0.000 0.262 175 P C 1.273 178.614 177.300 0.069 0.000 1.182 175 P CA 2.604 65.753 63.100 0.081 0.000 0.761 175 P CB 0.435 32.171 31.700 0.061 0.000 0.795 176 G N 2.271 111.112 108.800 0.068 0.000 2.345 176 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.218 176 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.218 176 G C 0.436 175.376 174.900 0.068 0.000 1.058 176 G CA -0.149 44.984 45.100 0.055 0.000 0.632 176 G HN 0.661 nan 8.290 nan 0.000 0.508 177 c N 1.298 119.954 118.600 0.093 0.000 4.454 177 c HA 0.038 4.608 4.570 -0.000 0.000 0.301 177 c C 1.757 175.904 174.090 0.094 0.000 1.366 177 c CA 0.221 56.616 56.329 0.110 0.000 2.016 177 c CB -2.147 40.426 42.510 0.105 0.000 1.253 177 c HN 2.128 nan 8.230 nan 0.000 0.770 178 G N -0.277 108.567 108.800 0.074 0.000 2.321 178 G HA2 0.214 4.174 3.960 -0.000 0.000 0.237 178 G HA3 0.214 4.174 3.960 -0.000 0.000 0.237 178 G C 0.639 175.538 174.900 -0.002 0.000 1.282 178 G CA 0.552 45.663 45.100 0.019 0.000 0.886 178 G HN 1.075 nan 8.290 nan 0.000 0.528 179 c N 3.378 121.933 118.600 -0.076 0.000 2.294 179 c HA 0.652 5.222 4.570 -0.000 0.000 0.348 179 c C 1.109 174.887 174.090 -0.519 0.000 1.355 179 c CA 0.034 56.294 56.329 -0.114 0.000 1.774 179 c CB -2.756 39.772 42.510 0.029 0.000 2.259 179 c HN 0.948 nan 8.230 nan 0.000 0.570 180 S N -1.630 113.553 115.700 -0.862 0.000 2.727 180 S HA 0.325 4.795 4.470 -0.000 0.000 0.278 180 S C 0.737 174.847 174.600 -0.816 0.000 1.186 180 S CA 0.429 58.000 58.200 -1.049 0.000 0.836 180 S CB 0.713 63.681 63.200 -0.387 0.000 1.186 180 S HN 0.401 nan 8.310 nan 0.000 0.499 181 T N -0.630 113.769 114.554 -0.259 0.000 3.007 181 T HA -0.008 4.342 4.350 -0.000 0.000 0.270 181 T C 1.652 176.452 174.700 0.167 0.000 1.107 181 T CA 1.086 63.297 62.100 0.185 0.000 1.118 181 T CB -0.574 68.493 68.868 0.332 0.000 0.889 181 T HN 0.404 nan 8.240 nan 0.000 0.506 182 L N 1.876 123.134 121.223 0.058 0.000 2.127 182 L HA 0.154 4.494 4.340 -0.000 0.000 0.211 182 L C 0.948 177.836 176.870 0.030 0.000 1.089 182 L CA 0.989 55.856 54.840 0.046 0.000 0.757 182 L CB -1.035 41.005 42.059 -0.033 0.000 0.899 182 L HN 0.325 nan 8.230 nan 0.000 0.434 183 N N 0.139 118.852 118.700 0.022 0.000 2.420 183 N HA -0.043 4.697 4.740 -0.000 0.000 0.262 183 N C 0.998 176.566 175.510 0.096 0.000 1.144 183 N CA 0.217 53.299 53.050 0.055 0.000 0.952 183 N CB 0.927 39.480 38.487 0.110 0.000 1.081 183 N HN 0.428 nan 8.380 nan 0.000 0.480 184 Q N 2.983 122.761 119.800 -0.037 0.000 2.364 184 Q HA -0.115 4.225 4.340 -0.000 0.000 0.207 184 Q C -0.203 175.835 176.000 0.063 0.000 0.970 184 Q CA 1.406 57.169 55.803 -0.066 0.000 0.888 184 Q CB -0.130 28.463 28.738 -0.241 0.000 0.951 184 Q HN 0.570 nan 8.270 nan 0.000 0.469 185 Y N -0.026 120.362 120.300 0.147 0.000 2.708 185 Y HA 0.314 4.864 4.550 -0.000 0.000 0.287 185 Y C -0.490 175.518 175.900 0.179 0.000 1.145 185 Y CA -2.243 55.936 58.100 0.132 0.000 1.249 185 Y CB -0.243 38.275 38.460 0.097 0.000 1.152 185 Y HN 0.151 nan 8.280 nan 0.000 0.532 186 F N 0.740 120.807 119.950 0.194 0.000 2.375 186 F HA 0.634 5.161 4.527 -0.000 0.000 0.333 186 F C 0.961 176.830 175.800 0.115 0.000 1.104 186 F CA 0.534 58.617 58.000 0.139 0.000 1.149 186 F CB 0.600 39.668 39.000 0.113 0.000 1.190 186 F HN 0.326 nan 8.300 nan 0.000 0.533 187 G N 4.150 112.399 108.800 -0.919 0.000 2.693 187 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.226 187 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.226 187 G C -0.091 174.595 174.900 -0.357 0.000 1.354 187 G CA 0.185 44.780 45.100 -0.841 0.000 0.873 187 G HN 0.797 nan 8.290 nan 0.000 0.562 188 Y N 1.244 121.466 120.300 -0.130 0.000 2.070 188 Y HA -0.066 4.484 4.550 -0.000 0.000 0.279 188 Y C 3.497 179.392 175.900 -0.008 0.000 1.134 188 Y CA 2.959 61.023 58.100 -0.060 0.000 1.113 188 Y CB -0.950 37.445 38.460 -0.108 0.000 0.981 188 Y HN 0.832 nan 8.280 nan 0.000 0.487 189 S N -0.719 115.085 115.700 0.173 0.000 2.419 189 S HA -0.114 4.356 4.470 -0.000 0.000 0.233 189 S C 2.249 176.960 174.600 0.185 0.000 1.016 189 S CA 1.121 59.409 58.200 0.148 0.000 0.974 189 S CB -1.123 62.141 63.200 0.106 0.000 0.786 189 S HN 0.460 nan 8.310 nan 0.000 0.492 190 G N 0.896 109.794 108.800 0.162 0.000 2.430 190 G HA2 0.281 4.241 3.960 -0.000 0.000 0.216 190 G HA3 0.281 4.241 3.960 -0.000 0.000 0.216 190 G C 1.581 176.596 174.900 0.191 0.000 1.146 190 G CA 0.455 45.696 45.100 0.234 0.000 0.793 190 G HN 0.739 nan 8.290 nan 0.000 0.537 191 A N 0.215 123.098 122.820 0.104 0.000 1.968 191 A HA 0.198 4.518 4.320 -0.000 0.000 0.217 191 A C 2.050 179.640 177.584 0.009 0.000 1.169 191 A CA 1.033 53.089 52.037 0.032 0.000 0.638 191 A CB -0.419 18.607 19.000 0.043 0.000 0.812 191 A HN 0.334 nan 8.150 nan 0.000 0.446 192 F N 0.672 120.590 119.950 -0.053 0.000 2.259 192 F HA -0.030 4.497 4.527 -0.000 0.000 0.298 192 F C 2.088 177.836 175.800 -0.086 0.000 1.088 192 F CA 1.826 59.769 58.000 -0.095 0.000 1.358 192 F CB -0.039 38.890 39.000 -0.117 0.000 1.040 192 F HN 0.209 nan 8.300 nan 0.000 0.505 193 K N -0.470 119.933 120.400 0.005 0.000 2.148 193 K HA -0.211 4.109 4.320 -0.000 0.000 0.204 193 K C 2.423 178.891 176.600 -0.219 0.000 1.050 193 K CA 1.457 57.747 56.287 0.005 0.000 0.942 193 K CB -0.696 31.965 32.500 0.270 0.000 0.724 193 K HN 0.458 nan 8.250 nan 0.000 0.446 194 c N 0.498 118.789 118.600 -0.515 0.000 2.429 194 c HA -0.046 4.524 4.570 -0.000 0.000 0.277 194 c C 2.419 176.208 174.090 -0.501 0.000 1.262 194 c CA 0.703 56.455 56.329 -0.961 0.000 1.733 194 c CB -0.897 41.096 42.510 -0.862 0.000 2.010 194 c HN 0.664 nan 8.230 nan 0.000 0.483 195 L N 1.620 122.603 121.223 -0.399 0.000 2.023 195 L HA 0.030 4.370 4.340 -0.000 0.000 0.205 195 L C 2.595 179.304 176.870 -0.267 0.000 1.073 195 L CA 2.409 57.062 54.840 -0.312 0.000 0.745 195 L CB -1.173 40.714 42.059 -0.286 0.000 0.900 195 L HN 0.389 nan 8.230 nan 0.000 0.435 196 K N -0.556 119.598 120.400 -0.410 0.000 2.032 196 K HA -0.231 4.089 4.320 -0.000 0.000 0.209 196 K C 1.707 178.246 176.600 -0.101 0.000 1.048 196 K CA 1.981 58.126 56.287 -0.236 0.000 0.927 196 K CB -0.259 32.019 32.500 -0.370 0.000 0.712 196 K HN 0.370 nan 8.250 nan 0.000 0.441 197 D N -0.688 119.653 120.400 -0.097 0.000 2.265 197 D HA -0.096 4.544 4.640 -0.000 0.000 0.208 197 D C 1.034 177.312 176.300 -0.037 0.000 0.977 197 D CA 1.514 55.502 54.000 -0.021 0.000 0.871 197 D CB -0.081 40.758 40.800 0.065 0.000 0.925 197 D HN 0.608 nan 8.370 nan 0.000 0.485 198 G N -0.549 108.201 108.800 -0.084 0.000 2.130 198 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.216 198 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.216 198 G C 1.023 175.883 174.900 -0.067 0.000 0.999 198 G CA 0.618 45.676 45.100 -0.070 0.000 0.686 198 G HN 0.521 nan 8.290 nan 0.000 0.515 199 A N -0.771 121.987 122.820 -0.102 0.000 1.975 199 A HA 0.662 4.982 4.320 -0.000 0.000 0.215 199 A C 1.615 179.135 177.584 -0.108 0.000 1.170 199 A CA 1.998 53.982 52.037 -0.088 0.000 0.656 199 A CB 0.080 19.011 19.000 -0.115 0.000 0.821 199 A HN 1.865 nan 8.150 nan 0.000 0.449 200 G N -1.881 106.826 108.800 -0.156 0.000 2.600 200 G HA2 0.478 4.438 3.960 -0.000 0.000 0.303 200 G HA3 0.478 4.438 3.960 -0.000 0.000 0.303 200 G C -0.658 174.167 174.900 -0.126 0.000 1.253 200 G CA -0.095 44.908 45.100 -0.161 0.000 0.974 200 G HN -0.020 nan 8.290 nan 0.000 0.483 201 D N -1.257 119.072 120.400 -0.118 0.000 2.422 201 D HA 0.099 4.739 4.640 -0.000 0.000 0.218 201 D C 0.297 176.632 176.300 0.058 0.000 1.047 201 D CA 0.519 54.520 54.000 0.001 0.000 0.885 201 D CB 1.709 42.476 40.800 -0.054 0.000 1.035 201 D HN 0.158 nan 8.370 nan 0.000 0.502 202 V N 0.530 120.355 119.914 -0.148 0.000 2.760 202 V HA 0.682 4.802 4.120 -0.000 0.000 0.309 202 V C -1.632 174.159 176.094 -0.506 0.000 1.077 202 V CA -0.800 61.324 62.300 -0.293 0.000 0.910 202 V CB 1.848 33.423 31.823 -0.413 0.000 1.008 202 V HN 0.068 nan 8.190 nan 0.000 0.424 203 A N 6.202 128.792 122.820 -0.383 0.000 2.271 203 A HA 0.801 5.121 4.320 -0.000 0.000 0.317 203 A C -1.007 176.408 177.584 -0.281 0.000 1.245 203 A CA -0.341 51.521 52.037 -0.293 0.000 0.857 203 A CB 0.382 19.354 19.000 -0.046 0.000 1.175 203 A HN 0.731 nan 8.150 nan 0.000 0.512 204 F N 3.432 123.383 119.950 0.001 0.000 2.406 204 F HA 0.423 4.950 4.527 -0.000 0.000 0.358 204 F C 0.758 176.651 175.800 0.155 0.000 1.161 204 F CA -0.166 57.888 58.000 0.090 0.000 1.185 204 F CB 0.568 39.621 39.000 0.088 0.000 1.421 204 F HN 0.484 nan 8.300 nan 0.000 0.576 205 V N -0.373 119.745 119.914 0.338 0.000 3.119 205 V HA 0.653 4.773 4.120 -0.000 0.000 0.309 205 V C -0.314 175.999 176.094 0.363 0.000 1.304 205 V CA -1.214 61.303 62.300 0.362 0.000 1.057 205 V CB 1.557 33.543 31.823 0.272 0.000 1.150 205 V HN 0.492 nan 8.190 nan 0.000 0.474 206 E N 0.198 120.554 120.200 0.260 0.000 2.280 206 E HA 0.297 4.647 4.350 -0.000 0.000 0.261 206 E C 1.011 177.575 176.600 -0.060 0.000 1.088 206 E CA -0.007 56.442 56.400 0.083 0.000 0.915 206 E CB 0.849 30.331 29.700 -0.362 0.000 1.141 206 E HN 0.909 nan 8.360 nan 0.000 0.433 207 H N 0.591 119.627 119.070 -0.058 0.000 2.387 207 H HA -0.099 4.457 4.556 -0.000 0.000 0.299 207 H C 1.490 176.661 175.328 -0.260 0.000 1.090 207 H CA 1.772 57.693 56.048 -0.213 0.000 1.332 207 H CB -0.203 29.291 29.762 -0.446 0.000 1.386 207 H HN 0.492 nan 8.280 nan 0.000 0.516 208 S N 0.273 115.446 115.700 -0.879 0.000 2.593 208 S HA 0.013 4.483 4.470 -0.000 0.000 0.217 208 S C 1.628 176.035 174.600 -0.322 0.000 0.966 208 S CA 0.322 58.233 58.200 -0.482 0.000 0.914 208 S CB -0.281 62.487 63.200 -0.721 0.000 0.776 208 S HN 0.366 nan 8.310 nan 0.000 0.523 209 T N 3.198 117.512 114.554 -0.401 0.000 2.580 209 T HA -0.094 4.256 4.350 -0.000 0.000 0.265 209 T C 1.541 175.929 174.700 -0.520 0.000 1.063 209 T CA 1.811 63.677 62.100 -0.390 0.000 1.170 209 T CB -0.578 68.143 68.868 -0.246 0.000 0.863 209 T HN 0.522 nan 8.240 nan 0.000 0.418 210 I N 0.078 120.220 120.570 -0.712 0.000 2.264 210 I HA -0.203 3.967 4.170 -0.000 0.000 0.248 210 I C 1.802 177.465 176.117 -0.757 0.000 1.111 210 I CA 1.616 62.240 61.300 -1.127 0.000 1.382 210 I CB -0.179 37.186 38.000 -1.058 0.000 1.060 210 I HN 0.185 nan 8.210 nan 0.000 0.418 211 F N 1.201 120.916 119.950 -0.391 0.000 2.269 211 F HA -0.165 4.362 4.527 -0.000 0.000 0.301 211 F C 2.323 177.976 175.800 -0.245 0.000 1.082 211 F CA 1.259 59.102 58.000 -0.260 0.000 1.360 211 F CB -0.380 38.497 39.000 -0.206 0.000 1.041 211 F HN 0.150 nan 8.300 nan 0.000 0.512 212 E N -0.599 119.520 120.200 -0.134 0.000 2.479 212 E HA 0.025 4.375 4.350 -0.000 0.000 0.193 212 E C 0.759 177.266 176.600 -0.155 0.000 1.049 212 E CA 0.137 56.454 56.400 -0.139 0.000 0.870 212 E CB -0.038 29.560 29.700 -0.171 0.000 0.944 212 E HN 0.451 nan 8.360 nan 0.000 0.492 213 N N 0.167 118.723 118.700 -0.241 0.000 2.166 213 N HA 0.082 4.822 4.740 -0.000 0.000 0.213 213 N C -0.627 174.804 175.510 -0.133 0.000 1.222 213 N CA 0.063 53.001 53.050 -0.186 0.000 0.900 213 N CB 1.460 39.799 38.487 -0.247 0.000 1.055 213 N HN 0.008 nan 8.380 nan 0.000 0.515 214 L N 0.869 121.979 121.223 -0.188 0.000 2.563 214 L HA 0.472 4.811 4.340 -0.000 0.000 0.259 214 L C 0.574 177.399 176.870 -0.075 0.000 1.034 214 L CA -0.321 54.454 54.840 -0.109 0.000 0.899 214 L CB 1.010 42.975 42.059 -0.155 0.000 1.159 214 L HN -0.044 nan 8.230 nan 0.000 0.456 215 A N 2.921 125.725 122.820 -0.026 0.000 2.119 215 A HA 0.109 4.429 4.320 -0.000 0.000 0.217 215 A C 0.841 178.435 177.584 0.017 0.000 1.153 215 A CA 0.663 52.700 52.037 -0.000 0.000 0.692 215 A CB -0.310 18.690 19.000 0.000 0.000 0.799 215 A HN 0.652 nan 8.150 nan 0.000 0.458 216 N N 0.360 119.069 118.700 0.015 0.000 2.426 216 N HA 0.094 4.833 4.740 -0.000 0.000 0.257 216 N C 0.564 176.093 175.510 0.032 0.000 1.002 216 N CA -0.178 52.889 53.050 0.027 0.000 0.942 216 N CB 1.394 39.899 38.487 0.030 0.000 1.112 216 N HN 0.326 nan 8.380 nan 0.000 0.499 217 K N 2.466 122.891 120.400 0.042 0.000 2.152 217 K HA -0.135 4.185 4.320 -0.000 0.000 0.206 217 K C 1.504 178.132 176.600 0.046 0.000 1.048 217 K CA 1.011 57.328 56.287 0.049 0.000 0.933 217 K CB 0.147 32.685 32.500 0.063 0.000 0.721 217 K HN 0.576 nan 8.250 nan 0.000 0.447 218 A N 1.305 124.151 122.820 0.043 0.000 1.930 218 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 218 A C 1.397 179.014 177.584 0.054 0.000 1.175 218 A CA 1.843 53.904 52.037 0.041 0.000 0.627 218 A CB -0.284 18.735 19.000 0.032 0.000 0.815 218 A HN 0.358 nan 8.150 nan 0.000 0.443 219 D N -0.942 119.500 120.400 0.069 0.000 2.194 219 D HA -0.041 4.599 4.640 -0.000 0.000 0.204 219 D C 2.037 178.447 176.300 0.184 0.000 0.964 219 D CA 0.754 54.822 54.000 0.114 0.000 0.846 219 D CB -0.286 40.580 40.800 0.110 0.000 0.962 219 D HN 0.377 nan 8.370 nan 0.000 0.490 220 R N 0.573 121.138 120.500 0.108 0.000 2.096 220 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 220 R C 0.599 176.977 176.300 0.129 0.000 1.127 220 R CA 1.122 57.265 56.100 0.072 0.000 0.968 220 R CB 0.072 30.342 30.300 -0.051 0.000 0.861 220 R HN 0.097 nan 8.270 nan 0.000 0.440 221 D N 0.171 120.626 120.400 0.090 0.000 2.363 221 D HA -0.079 4.561 4.640 -0.000 0.000 0.226 221 D C 1.110 177.436 176.300 0.044 0.000 1.020 221 D CA 0.578 54.616 54.000 0.063 0.000 0.892 221 D CB 0.212 41.036 40.800 0.040 0.000 0.900 221 D HN 0.176 nan 8.370 nan 0.000 0.531 222 Q N -0.388 119.445 119.800 0.056 0.000 2.403 222 Q HA 0.045 4.385 4.340 -0.000 0.000 0.203 222 Q C -0.279 175.559 176.000 -0.270 0.000 0.932 222 Q CA 0.161 55.904 55.803 -0.099 0.000 0.945 222 Q CB 0.175 28.828 28.738 -0.142 0.000 1.045 222 Q HN 0.391 nan 8.270 nan 0.000 0.511 223 Y N 0.240 120.535 120.300 -0.009 0.000 2.562 223 Y HA 0.365 4.914 4.550 -0.000 0.000 0.343 223 Y C 0.610 176.498 175.900 -0.019 0.000 1.025 223 Y CA -1.048 57.049 58.100 -0.004 0.000 1.082 223 Y CB 1.491 39.984 38.460 0.056 0.000 1.264 223 Y HN -0.055 nan 8.280 nan 0.000 0.478 224 E N 0.683 120.962 120.200 0.132 0.000 2.442 224 E HA 0.716 5.066 4.350 -0.000 0.000 0.271 224 E C -1.920 174.724 176.600 0.072 0.000 1.002 224 E CA -1.104 55.338 56.400 0.070 0.000 0.864 224 E CB 2.009 31.714 29.700 0.009 0.000 1.573 224 E HN 0.422 nan 8.360 nan 0.000 0.456 225 L N 0.291 121.551 121.223 0.062 0.000 2.322 225 L HA 0.449 4.789 4.340 -0.000 0.000 0.269 225 L C -0.881 176.020 176.870 0.050 0.000 1.012 225 L CA -1.380 53.508 54.840 0.082 0.000 0.815 225 L CB 1.097 43.233 42.059 0.128 0.000 1.295 225 L HN 0.331 nan 8.230 nan 0.000 0.438 226 L N 1.526 122.796 121.223 0.077 0.000 2.264 226 L HA 0.376 4.716 4.340 -0.000 0.000 0.289 226 L C -0.280 176.651 176.870 0.102 0.000 1.044 226 L CA -0.048 54.840 54.840 0.080 0.000 0.807 226 L CB 0.771 42.910 42.059 0.134 0.000 1.192 226 L HN 0.661 nan 8.230 nan 0.000 0.425 227 c N 2.975 121.614 118.600 0.066 0.000 2.325 227 c HA 0.330 4.900 4.570 -0.000 0.000 0.370 227 c C 1.889 176.007 174.090 0.047 0.000 1.217 227 c CA -0.867 55.490 56.329 0.048 0.000 2.254 227 c CB 1.029 43.549 42.510 0.017 0.000 2.282 227 c HN 0.709 nan 8.230 nan 0.000 0.564 228 L N 1.662 122.897 121.223 0.019 0.000 2.395 228 L HA -0.002 4.338 4.340 -0.000 0.000 0.218 228 L C 1.824 178.704 176.870 0.016 0.000 1.130 228 L CA 1.457 56.309 54.840 0.020 0.000 0.826 228 L CB -0.545 41.510 42.059 -0.007 0.000 0.941 228 L HN 0.776 nan 8.230 nan 0.000 0.451 229 D N -2.079 118.325 120.400 0.007 0.000 2.370 229 D HA -0.064 4.576 4.640 -0.000 0.000 0.230 229 D C -0.182 176.128 176.300 0.017 0.000 1.143 229 D CA -0.198 53.807 54.000 0.008 0.000 0.834 229 D CB -0.628 40.169 40.800 -0.004 0.000 0.944 229 D HN 0.159 nan 8.370 nan 0.000 0.504 230 N N 0.639 119.358 118.700 0.031 0.000 2.725 230 N HA -0.151 4.589 4.740 -0.000 0.000 0.251 230 N C -0.449 175.073 175.510 0.019 0.000 1.031 230 N CA 1.462 54.534 53.050 0.038 0.000 0.720 230 N CB -1.875 36.639 38.487 0.044 0.000 0.930 230 N HN 0.659 nan 8.380 nan 0.000 0.543 231 T N -3.000 111.561 114.554 0.011 0.000 2.888 231 T HA 0.752 5.102 4.350 -0.000 0.000 0.288 231 T C 0.129 174.825 174.700 -0.007 0.000 1.063 231 T CA -0.966 61.132 62.100 -0.003 0.000 1.010 231 T CB 2.590 71.455 68.868 -0.005 0.000 1.214 231 T HN 0.171 nan 8.240 nan 0.000 0.533 232 R N -0.073 120.415 120.500 -0.021 0.000 2.778 232 R HA 0.766 5.106 4.340 -0.000 0.000 0.277 232 R C -0.680 175.615 176.300 -0.009 0.000 0.977 232 R CA -0.954 55.132 56.100 -0.024 0.000 0.950 232 R CB 1.868 32.131 30.300 -0.061 0.000 1.165 232 R HN 0.566 nan 8.270 nan 0.000 0.474 233 K N 1.497 121.901 120.400 0.008 0.000 2.532 233 K HA 0.392 4.712 4.320 -0.000 0.000 0.265 233 K C -2.747 173.875 176.600 0.037 0.000 0.948 233 K CA -2.134 54.164 56.287 0.018 0.000 0.842 233 K CB 2.467 34.979 32.500 0.020 0.000 1.392 233 K HN 0.294 nan 8.250 nan 0.000 0.436 234 P HA -0.097 nan 4.420 nan 0.000 0.267 234 P C 0.991 178.354 177.300 0.105 0.000 1.200 234 P CA -0.234 62.902 63.100 0.061 0.000 0.772 234 P CB 0.427 32.161 31.700 0.056 0.000 0.855 235 V N -0.627 119.351 119.914 0.106 0.000 2.660 235 V HA -0.232 3.888 4.120 -0.000 0.000 0.257 235 V C 1.111 177.442 176.094 0.395 0.000 1.088 235 V CA 1.909 64.294 62.300 0.142 0.000 1.106 235 V CB -1.149 30.618 31.823 -0.093 0.000 0.686 235 V HN 0.433 nan 8.190 nan 0.000 0.481 236 D N 0.651 121.276 120.400 0.375 0.000 2.323 236 D HA -0.040 4.600 4.640 -0.000 0.000 0.209 236 D C 1.146 177.532 176.300 0.144 0.000 0.973 236 D CA 0.903 55.180 54.000 0.463 0.000 0.874 236 D CB 0.103 41.077 40.800 0.290 0.000 0.930 236 D HN 0.669 nan 8.370 nan 0.000 0.521 237 E N 0.652 120.899 120.200 0.077 0.000 2.411 237 E HA 0.036 4.386 4.350 -0.000 0.000 0.228 237 E C 0.591 177.127 176.600 -0.107 0.000 1.169 237 E CA -0.335 56.009 56.400 -0.093 0.000 1.421 237 E CB -0.081 29.598 29.700 -0.035 0.000 1.333 237 E HN 0.464 nan 8.360 nan 0.000 0.434 238 Y N -0.546 119.773 120.300 0.032 0.000 2.352 238 Y HA 0.015 4.564 4.550 -0.000 0.000 0.292 238 Y C 1.677 177.505 175.900 -0.121 0.000 1.136 238 Y CA 0.364 58.473 58.100 0.016 0.000 1.227 238 Y CB -0.209 38.306 38.460 0.091 0.000 0.991 238 Y HN -0.118 nan 8.280 nan 0.000 0.545 239 K N 0.382 120.405 120.400 -0.628 0.000 2.280 239 K HA -0.115 4.205 4.320 -0.000 0.000 0.202 239 K C 0.367 176.894 176.600 -0.122 0.000 1.047 239 K CA 1.463 57.428 56.287 -0.536 0.000 0.942 239 K CB -0.095 32.074 32.500 -0.551 0.000 0.739 239 K HN 0.536 nan 8.250 nan 0.000 0.457 240 D N -1.097 119.248 120.400 -0.092 0.000 2.479 240 D HA 0.040 4.680 4.640 -0.000 0.000 0.218 240 D C -0.436 175.834 176.300 -0.050 0.000 1.177 240 D CA 0.107 54.072 54.000 -0.057 0.000 0.830 240 D CB 0.629 41.387 40.800 -0.070 0.000 1.014 240 D HN 0.023 nan 8.370 nan 0.000 0.503 241 c N 3.001 121.607 118.600 0.010 0.000 3.493 241 c HA 0.233 4.803 4.570 -0.000 0.000 0.228 241 c C -0.812 173.362 174.090 0.140 0.000 1.227 241 c CA -0.426 55.922 56.329 0.031 0.000 1.291 241 c CB -0.895 41.649 42.510 0.056 0.000 1.820 241 c HN 0.393 nan 8.230 nan 0.000 0.547 242 H N 1.585 120.705 119.070 0.084 0.000 2.961 242 H HA 0.475 5.031 4.556 -0.000 0.000 0.371 242 H C -0.527 174.897 175.328 0.161 0.000 1.190 242 H CA -0.774 55.370 56.048 0.160 0.000 1.138 242 H CB 0.826 30.715 29.762 0.211 0.000 1.816 242 H HN 0.160 nan 8.280 nan 0.000 0.551 243 L N 1.168 122.572 121.223 0.300 0.000 2.131 243 L HA 0.305 4.644 4.340 -0.000 0.000 0.206 243 L C 1.096 178.097 176.870 0.219 0.000 1.087 243 L CA 2.092 57.053 54.840 0.202 0.000 0.767 243 L CB -0.496 41.691 42.059 0.215 0.000 0.917 243 L HN 0.919 nan 8.230 nan 0.000 0.441 244 A N -2.046 121.008 122.820 0.390 0.000 2.544 244 A HA 0.513 4.833 4.320 -0.000 0.000 0.291 244 A C -1.327 176.429 177.584 0.287 0.000 1.055 244 A CA -0.700 51.536 52.037 0.332 0.000 0.651 244 A CB 0.629 19.728 19.000 0.165 0.000 1.296 244 A HN 0.005 nan 8.150 nan 0.000 0.431 245 Q N 0.400 120.265 119.800 0.108 0.000 2.290 245 Q HA 0.556 4.896 4.340 -0.000 0.000 0.259 245 Q C -0.495 175.395 176.000 -0.183 0.000 0.941 245 Q CA -0.738 54.987 55.803 -0.132 0.000 0.912 245 Q CB 2.048 30.619 28.738 -0.278 0.000 1.244 245 Q HN 1.023 nan 8.270 nan 0.000 0.441 246 V N 0.203 119.914 119.914 -0.338 0.000 2.769 246 V HA 0.659 4.779 4.120 -0.000 0.000 0.312 246 V C -2.739 173.077 176.094 -0.463 0.000 1.061 246 V CA -3.055 58.945 62.300 -0.500 0.000 0.931 246 V CB 1.506 32.966 31.823 -0.605 0.000 1.010 246 V HN 0.566 nan 8.190 nan 0.000 0.433 247 P HA 0.250 nan 4.420 nan 0.000 0.269 247 P C -0.052 177.301 177.300 0.088 0.000 1.215 247 P CA 0.084 63.087 63.100 -0.162 0.000 0.780 247 P CB 0.432 31.966 31.700 -0.276 0.000 0.898 248 S N 0.763 116.690 115.700 0.379 0.000 2.603 248 S HA 0.174 4.644 4.470 -0.000 0.000 0.268 248 S C 0.101 175.118 174.600 0.696 0.000 1.317 248 S CA -0.561 58.063 58.200 0.708 0.000 1.012 248 S CB -0.203 63.376 63.200 0.632 0.000 0.926 248 S HN 0.405 nan 8.310 nan 0.000 0.539 249 H N 0.764 120.175 119.070 0.568 0.000 3.001 249 H HA 0.146 4.702 4.556 -0.000 0.000 0.334 249 H C 0.051 175.609 175.328 0.384 0.000 1.034 249 H CA 0.284 56.591 56.048 0.431 0.000 1.420 249 H CB 0.388 30.401 29.762 0.418 0.000 1.405 249 H HN 0.562 nan 8.280 nan 0.000 0.593 250 T N 2.825 117.609 114.554 0.385 0.000 2.907 250 T HA 0.236 4.586 4.350 -0.000 0.000 0.292 250 T C -0.109 174.729 174.700 0.230 0.000 1.043 250 T CA -0.854 61.397 62.100 0.250 0.000 1.003 250 T CB 1.964 70.848 68.868 0.026 0.000 1.084 250 T HN 0.222 nan 8.240 nan 0.000 0.483 251 V N 2.822 122.870 119.914 0.223 0.000 2.686 251 V HA 0.476 4.596 4.120 -0.000 0.000 0.295 251 V C 0.487 176.603 176.094 0.036 0.000 1.055 251 V CA -0.417 61.977 62.300 0.157 0.000 1.050 251 V CB 0.869 32.821 31.823 0.215 0.000 0.984 251 V HN 0.775 nan 8.190 nan 0.000 0.482 252 V N 1.519 121.424 119.914 -0.015 0.000 2.960 252 V HA 1.093 5.213 4.120 -0.000 0.000 0.315 252 V C -0.170 175.884 176.094 -0.066 0.000 1.087 252 V CA -0.476 61.809 62.300 -0.026 0.000 0.982 252 V CB 1.642 33.469 31.823 0.008 0.000 1.039 252 V HN 1.262 nan 8.190 nan 0.000 0.437 253 A N 2.139 124.936 122.820 -0.039 0.000 2.602 253 A HA 0.805 5.125 4.320 -0.000 0.000 0.290 253 A C -0.408 177.165 177.584 -0.019 0.000 1.114 253 A CA -1.172 50.838 52.037 -0.045 0.000 0.683 253 A CB 1.425 20.409 19.000 -0.027 0.000 1.281 253 A HN 0.913 nan 8.150 nan 0.000 0.416 254 R N 0.165 120.653 120.500 -0.019 0.000 2.694 254 R HA 0.245 4.585 4.340 -0.000 0.000 0.268 254 R C 1.391 177.694 176.300 0.006 0.000 1.061 254 R CA 0.565 56.662 56.100 -0.006 0.000 1.133 254 R CB 0.792 31.087 30.300 -0.009 0.000 1.020 254 R HN 0.817 nan 8.270 nan 0.000 0.475 255 S N 2.165 117.873 115.700 0.013 0.000 2.357 255 S HA -0.065 4.405 4.470 -0.000 0.000 0.221 255 S C 0.880 175.490 174.600 0.015 0.000 1.031 255 S CA 0.791 59.003 58.200 0.019 0.000 0.982 255 S CB 0.197 63.413 63.200 0.026 0.000 0.853 255 S HN 0.533 nan 8.310 nan 0.000 0.458 256 M N 0.982 120.589 119.600 0.011 0.000 2.129 256 M HA 0.492 4.972 4.480 -0.000 0.000 0.348 256 M C 0.478 176.782 176.300 0.007 0.000 1.116 256 M CA 0.428 55.734 55.300 0.010 0.000 1.022 256 M CB 0.953 33.557 32.600 0.007 0.000 1.599 256 M HN 0.434 nan 8.290 nan 0.000 0.449 257 G N 3.256 112.062 108.800 0.010 0.000 2.295 257 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.287 257 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.287 257 G C 0.488 175.394 174.900 0.010 0.000 1.055 257 G CA 0.330 45.436 45.100 0.010 0.000 0.922 257 G HN 1.105 nan 8.290 nan 0.000 0.503 258 G N -0.480 108.328 108.800 0.012 0.000 2.572 258 G HA2 0.214 4.174 3.960 -0.000 0.000 0.216 258 G HA3 0.214 4.174 3.960 -0.000 0.000 0.216 258 G C 0.964 175.875 174.900 0.018 0.000 1.133 258 G CA 0.722 45.827 45.100 0.009 0.000 0.791 258 G HN 1.128 nan 8.290 nan 0.000 0.538 259 K N 0.062 120.480 120.400 0.030 0.000 3.071 259 K HA -0.185 4.134 4.320 -0.000 0.000 0.265 259 K C 1.686 178.326 176.600 0.068 0.000 1.060 259 K CA 0.787 57.101 56.287 0.046 0.000 0.767 259 K CB -0.733 31.792 32.500 0.042 0.000 1.241 259 K HN 0.620 nan 8.250 nan 0.000 0.486 260 E N 1.110 121.349 120.200 0.064 0.000 2.106 260 E HA -0.229 4.120 4.350 -0.000 0.000 0.192 260 E C 1.228 177.911 176.600 0.138 0.000 0.984 260 E CA 2.094 58.545 56.400 0.084 0.000 0.806 260 E CB -0.153 29.578 29.700 0.051 0.000 0.750 260 E HN 0.564 nan 8.360 nan 0.000 0.458 261 D N 2.076 122.551 120.400 0.126 0.000 2.104 261 D HA -0.214 4.426 4.640 -0.000 0.000 0.194 261 D C 2.353 178.774 176.300 0.201 0.000 0.994 261 D CA 1.284 55.386 54.000 0.170 0.000 0.830 261 D CB -0.856 40.018 40.800 0.122 0.000 0.959 261 D HN 0.325 nan 8.370 nan 0.000 0.452 262 L N -0.228 121.081 121.223 0.144 0.000 2.109 262 L HA 0.004 4.344 4.340 -0.000 0.000 0.207 262 L C 2.852 179.817 176.870 0.159 0.000 1.086 262 L CA 0.490 55.406 54.840 0.126 0.000 0.760 262 L CB -0.373 41.740 42.059 0.091 0.000 0.910 262 L HN -0.021 nan 8.230 nan 0.000 0.437 263 I N -0.615 120.067 120.570 0.188 0.000 2.163 263 I HA -0.378 3.792 4.170 -0.000 0.000 0.243 263 I C 2.527 178.813 176.117 0.282 0.000 1.085 263 I CA 1.879 63.323 61.300 0.239 0.000 1.347 263 I CB -0.373 37.748 38.000 0.202 0.000 1.044 263 I HN 0.498 nan 8.210 nan 0.000 0.408 264 W N 2.056 123.403 121.300 0.078 0.000 2.333 264 W HA -0.268 4.392 4.660 0.000 0.000 0.316 264 W C 2.395 178.963 176.519 0.082 0.000 1.215 264 W CA 1.853 59.237 57.345 0.066 0.000 1.278 264 W CB -0.185 29.313 29.460 0.062 0.000 1.154 264 W HN 0.215 nan 8.180 nan 0.000 0.486 265 E N 0.574 120.767 120.200 -0.011 0.000 2.049 265 E HA -0.322 4.028 4.350 -0.000 0.000 0.198 265 E C 2.299 178.831 176.600 -0.112 0.000 1.007 265 E CA 1.958 58.277 56.400 -0.134 0.000 0.809 265 E CB -0.570 29.134 29.700 0.006 0.000 0.749 265 E HN 0.252 nan 8.360 nan 0.000 0.450 266 L N 0.961 122.188 121.223 0.006 0.000 1.971 266 L HA -0.217 4.123 4.340 -0.000 0.000 0.215 266 L C 2.265 179.174 176.870 0.065 0.000 1.072 266 L CA 1.760 56.635 54.840 0.058 0.000 0.758 266 L CB -0.496 41.637 42.059 0.124 0.000 0.889 266 L HN 0.216 nan 8.230 nan 0.000 0.433 267 L N -0.409 120.824 121.223 0.017 0.000 2.141 267 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 267 L C 2.303 179.118 176.870 -0.092 0.000 1.094 267 L CA 1.307 56.102 54.840 -0.075 0.000 0.763 267 L CB -0.682 41.171 42.059 -0.342 0.000 0.908 267 L HN 0.466 nan 8.230 nan 0.000 0.437 268 N N -0.052 118.414 118.700 -0.390 0.000 2.207 268 N HA -0.165 4.575 4.740 -0.000 0.000 0.182 268 N C 1.871 177.255 175.510 -0.210 0.000 1.020 268 N CA 1.224 53.967 53.050 -0.511 0.000 0.858 268 N CB 0.083 37.859 38.487 -1.184 0.000 0.991 268 N HN 0.258 nan 8.380 nan 0.000 0.427 269 Q N -0.524 119.192 119.800 -0.140 0.000 2.119 269 Q HA 0.011 4.351 4.340 -0.000 0.000 0.201 269 Q C 1.809 177.879 176.000 0.117 0.000 0.972 269 Q CA 1.375 57.171 55.803 -0.010 0.000 0.847 269 Q CB -0.154 28.619 28.738 0.058 0.000 0.903 269 Q HN 0.480 nan 8.270 nan 0.000 0.433 270 A N 0.724 123.656 122.820 0.186 0.000 2.067 270 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 270 A C 1.894 179.606 177.584 0.214 0.000 1.158 270 A CA 1.216 53.465 52.037 0.353 0.000 0.661 270 A CB -0.323 18.986 19.000 0.516 0.000 0.801 270 A HN 0.366 nan 8.150 nan 0.000 0.452 271 Q N -0.349 119.528 119.800 0.129 0.000 2.187 271 Q HA -0.130 4.210 4.340 -0.000 0.000 0.199 271 Q C 1.678 177.682 176.000 0.006 0.000 0.957 271 Q CA 1.392 57.254 55.803 0.099 0.000 0.857 271 Q CB -0.037 28.803 28.738 0.170 0.000 0.929 271 Q HN 0.784 nan 8.270 nan 0.000 0.453 272 E N -0.764 119.391 120.200 -0.075 0.000 2.112 272 E HA -0.129 4.220 4.350 -0.000 0.000 0.190 272 E C 1.996 178.413 176.600 -0.305 0.000 0.979 272 E CA 0.631 56.917 56.400 -0.191 0.000 0.814 272 E CB 0.051 29.588 29.700 -0.271 0.000 0.762 272 E HN 0.475 nan 8.360 nan 0.000 0.460 273 H N -0.865 118.017 119.070 -0.313 0.000 2.372 273 H HA 0.001 4.557 4.556 -0.000 0.000 0.301 273 H C 0.883 175.767 175.328 -0.739 0.000 1.065 273 H CA 1.048 56.677 56.048 -0.699 0.000 1.364 273 H CB 0.252 29.272 29.762 -1.237 0.000 1.406 273 H HN 0.163 nan 8.280 nan 0.000 0.521 274 F N -0.271 119.757 119.950 0.129 0.000 2.775 274 F HA 0.342 4.869 4.527 -0.000 0.000 0.313 274 F C 1.446 177.145 175.800 -0.167 0.000 1.121 274 F CA -0.312 57.694 58.000 0.009 0.000 1.206 274 F CB 0.143 39.233 39.000 0.150 0.000 1.052 274 F HN -0.026 nan 8.300 nan 0.000 0.524 275 G N 0.190 108.992 108.800 0.003 0.000 2.525 275 G HA2 0.180 4.140 3.960 -0.000 0.000 0.276 275 G HA3 0.180 4.140 3.960 -0.000 0.000 0.276 275 G C -0.430 174.488 174.900 0.031 0.000 1.388 275 G CA -0.630 44.485 45.100 0.026 0.000 1.050 275 G HN 0.032 nan 8.290 nan 0.000 0.520 276 K N 0.793 121.236 120.400 0.072 0.000 2.453 276 K HA 0.109 4.429 4.320 -0.000 0.000 0.280 276 K C 0.254 176.836 176.600 -0.029 0.000 1.045 276 K CA 0.804 57.074 56.287 -0.029 0.000 1.059 276 K CB -0.057 32.345 32.500 -0.163 0.000 0.901 276 K HN 0.551 nan 8.250 nan 0.000 0.475 277 D N 2.231 122.606 120.400 -0.042 0.000 3.046 277 D HA -0.224 4.416 4.640 -0.000 0.000 0.210 277 D C 0.309 176.597 176.300 -0.021 0.000 1.124 277 D CA 1.089 55.071 54.000 -0.031 0.000 0.986 277 D CB -0.378 40.410 40.800 -0.020 0.000 1.118 277 D HN 0.585 nan 8.370 nan 0.000 0.416 278 K N 0.039 120.426 120.400 -0.020 0.000 2.211 278 K HA 0.073 4.393 4.320 -0.000 0.000 0.201 278 K C 0.896 177.493 176.600 -0.005 0.000 1.052 278 K CA 0.734 57.007 56.287 -0.023 0.000 0.973 278 K CB 0.471 32.945 32.500 -0.044 0.000 0.766 278 K HN 0.051 nan 8.250 nan 0.000 0.466 279 S N -0.300 115.418 115.700 0.030 0.000 2.541 279 S HA 0.284 4.754 4.470 -0.000 0.000 0.280 279 S C -0.265 174.364 174.600 0.047 0.000 1.112 279 S CA -0.833 57.415 58.200 0.080 0.000 0.925 279 S CB 1.295 64.644 63.200 0.248 0.000 1.067 279 S HN 0.030 nan 8.310 nan 0.000 0.479 280 K N 1.993 122.418 120.400 0.041 0.000 2.404 280 K HA 0.139 4.459 4.320 -0.000 0.000 0.194 280 K C 0.466 177.072 176.600 0.012 0.000 1.023 280 K CA 0.394 56.689 56.287 0.014 0.000 1.094 280 K CB 0.251 32.760 32.500 0.014 0.000 0.841 280 K HN 0.494 nan 8.250 nan 0.000 0.523 281 E N -0.325 119.891 120.200 0.028 0.000 2.201 281 E HA 0.124 4.474 4.350 -0.000 0.000 0.193 281 E C -0.525 175.938 176.600 -0.228 0.000 0.957 281 E CA 0.469 56.843 56.400 -0.043 0.000 0.858 281 E CB 0.337 30.043 29.700 0.011 0.000 0.816 281 E HN 0.043 nan 8.360 nan 0.000 0.475 282 F N 0.244 119.970 119.950 -0.374 0.000 2.628 282 F HA 0.437 4.964 4.527 -0.000 0.000 0.309 282 F C -1.798 173.886 175.800 -0.193 0.000 1.108 282 F CA -0.869 56.831 58.000 -0.499 0.000 0.971 282 F CB 1.585 39.911 39.000 -1.123 0.000 1.279 282 F HN -0.341 nan 8.300 nan 0.000 0.441 283 Q N 5.057 124.177 119.800 -1.133 0.000 2.340 283 Q HA 0.499 4.839 4.340 -0.000 0.000 0.268 283 Q C 0.117 175.356 176.000 -1.269 0.000 1.031 283 Q CA -0.504 54.783 55.803 -0.860 0.000 0.804 283 Q CB 2.413 30.861 28.738 -0.484 0.000 1.286 283 Q HN 0.829 nan 8.270 nan 0.000 0.448 284 L N 0.877 121.511 121.223 -0.981 0.000 2.270 284 L HA 0.138 4.478 4.340 -0.000 0.000 0.210 284 L C 0.094 176.323 176.870 -1.070 0.000 1.104 284 L CA 0.833 54.981 54.840 -1.154 0.000 0.804 284 L CB 0.228 41.353 42.059 -1.556 0.000 0.937 284 L HN 0.663 nan 8.230 nan 0.000 0.450 285 F N -1.242 118.510 119.950 -0.331 0.000 2.764 285 F HA 0.249 4.776 4.527 0.000 0.000 0.310 285 F C 0.713 176.373 175.800 -0.234 0.000 1.124 285 F CA -0.563 57.278 58.000 -0.265 0.000 1.252 285 F CB 0.053 38.838 39.000 -0.359 0.000 1.010 285 F HN -0.099 nan 8.300 nan 0.000 0.518 286 S N -1.384 114.218 115.700 -0.163 0.000 2.656 286 S HA 0.832 5.302 4.470 -0.000 0.000 0.273 286 S C -0.811 173.682 174.600 -0.179 0.000 1.168 286 S CA -0.654 57.463 58.200 -0.139 0.000 0.817 286 S CB 2.171 65.289 63.200 -0.136 0.000 1.146 286 S HN -0.009 nan 8.310 nan 0.000 0.475 287 S N 0.004 115.625 115.700 -0.131 0.000 2.543 287 S HA 0.634 5.104 4.470 -0.000 0.000 0.274 287 S C -2.547 171.954 174.600 -0.166 0.000 1.149 287 S CA -0.968 57.151 58.200 -0.135 0.000 0.866 287 S CB 1.211 64.391 63.200 -0.034 0.000 1.111 287 S HN 0.560 nan 8.310 nan 0.000 0.457 288 P HA 0.020 nan 4.420 nan 0.000 0.220 288 P C 0.512 177.607 177.300 -0.342 0.000 1.148 288 P CA 1.002 63.881 63.100 -0.369 0.000 0.803 288 P CB -0.028 31.334 31.700 -0.564 0.000 0.782 289 H N -1.807 117.273 119.070 0.017 0.000 2.551 289 H HA 0.494 5.050 4.556 -0.000 0.000 0.271 289 H C 1.256 176.538 175.328 -0.076 0.000 0.984 289 H CA 0.869 56.928 56.048 0.018 0.000 1.164 289 H CB 0.478 30.304 29.762 0.108 0.000 1.437 289 H HN 0.133 nan 8.280 nan 0.000 0.550 290 G N 0.330 109.134 108.800 0.008 0.000 2.356 290 G HA2 0.135 4.095 3.960 -0.000 0.000 0.288 290 G HA3 0.135 4.095 3.960 -0.000 0.000 0.288 290 G C -1.580 173.328 174.900 0.013 0.000 1.302 290 G CA -1.065 44.019 45.100 -0.027 0.000 0.887 290 G HN 0.024 nan 8.290 nan 0.000 0.521 291 K N 0.302 120.724 120.400 0.036 0.000 2.318 291 K HA 0.546 4.866 4.320 -0.000 0.000 0.249 291 K C -0.874 175.781 176.600 0.092 0.000 0.942 291 K CA -0.682 55.630 56.287 0.041 0.000 0.808 291 K CB 1.810 34.326 32.500 0.026 0.000 1.189 291 K HN 0.519 nan 8.250 nan 0.000 0.428 292 D N 1.302 121.756 120.400 0.090 0.000 2.772 292 D HA -0.180 4.460 4.640 -0.000 0.000 0.233 292 D C -0.591 175.818 176.300 0.182 0.000 1.143 292 D CA 0.932 55.020 54.000 0.146 0.000 0.700 292 D CB -1.303 39.613 40.800 0.194 0.000 1.076 292 D HN 0.373 nan 8.370 nan 0.000 0.430 293 L N 0.039 121.349 121.223 0.145 0.000 2.290 293 L HA 0.350 4.690 4.340 -0.000 0.000 0.284 293 L C 2.050 178.950 176.870 0.051 0.000 1.078 293 L CA -0.712 54.209 54.840 0.135 0.000 0.815 293 L CB 0.787 42.928 42.059 0.136 0.000 1.162 293 L HN 0.104 nan 8.230 nan 0.000 0.435 294 L N 1.147 122.368 121.223 -0.004 0.000 3.888 294 L HA -0.344 3.996 4.340 -0.000 0.000 0.362 294 L C -0.259 176.270 176.870 -0.568 0.000 0.963 294 L CA 1.580 56.227 54.840 -0.322 0.000 2.926 294 L CB -1.258 40.400 42.059 -0.669 0.000 0.851 294 L HN 0.423 nan 8.230 nan 0.000 0.728 295 F N -0.761 119.313 119.950 0.207 0.000 2.603 295 F HA 0.561 5.088 4.527 -0.000 0.000 0.317 295 F C 0.458 176.392 175.800 0.223 0.000 1.066 295 F CA -1.014 57.161 58.000 0.292 0.000 0.941 295 F CB 1.181 40.383 39.000 0.338 0.000 1.291 295 F HN -0.247 nan 8.300 nan 0.000 0.472 296 K N 0.710 121.330 120.400 0.368 0.000 2.295 296 K HA 0.084 4.403 4.320 -0.000 0.000 0.270 296 K C -0.027 176.630 176.600 0.095 0.000 1.011 296 K CA -0.169 56.197 56.287 0.132 0.000 0.953 296 K CB 0.628 33.079 32.500 -0.082 0.000 0.956 296 K HN 0.542 nan 8.250 nan 0.000 0.477 297 D N 0.322 120.718 120.400 -0.008 0.000 2.144 297 D HA -0.150 4.490 4.640 -0.000 0.000 0.199 297 D C 1.672 177.886 176.300 -0.144 0.000 0.984 297 D CA 1.520 55.490 54.000 -0.050 0.000 0.834 297 D CB -0.016 40.732 40.800 -0.087 0.000 0.955 297 D HN 0.544 nan 8.370 nan 0.000 0.465 298 S N -0.483 115.088 115.700 -0.214 0.000 2.607 298 S HA 0.253 4.722 4.470 -0.000 0.000 0.224 298 S C 0.978 175.539 174.600 -0.065 0.000 0.969 298 S CA -0.047 58.022 58.200 -0.218 0.000 0.927 298 S CB -0.148 62.814 63.200 -0.397 0.000 0.772 298 S HN 0.206 nan 8.310 nan 0.000 0.533 299 A N 0.793 123.506 122.820 -0.179 0.000 2.386 299 A HA 0.522 4.842 4.320 -0.000 0.000 0.248 299 A C 0.448 177.364 177.584 -1.112 0.000 1.082 299 A CA -0.176 51.513 52.037 -0.580 0.000 0.789 299 A CB 0.084 18.590 19.000 -0.823 0.000 1.025 299 A HN 0.573 nan 8.150 nan 0.000 0.490 300 H N -0.695 117.574 119.070 -1.335 0.000 3.046 300 H HA 0.430 4.986 4.556 -0.000 0.000 0.262 300 H C 0.924 175.351 175.328 -1.501 0.000 1.044 300 H CA 0.898 56.267 56.048 -1.132 0.000 1.209 300 H CB 0.992 30.465 29.762 -0.481 0.000 1.507 300 H HN 1.088 nan 8.280 nan 0.000 0.507 301 G N -0.922 106.573 108.800 -2.176 0.000 2.367 301 G HA2 0.226 4.186 3.960 -0.000 0.000 0.272 301 G HA3 0.226 4.186 3.960 -0.000 0.000 0.272 301 G C -1.824 172.124 174.900 -1.587 0.000 1.271 301 G CA -0.897 43.201 45.100 -1.670 0.000 0.893 301 G HN -0.029 nan 8.290 nan 0.000 0.485 302 F N -0.111 119.769 119.950 -0.116 0.000 2.563 302 F HA 0.854 5.381 4.527 -0.000 0.000 0.316 302 F C 0.190 176.348 175.800 0.596 0.000 1.076 302 F CA -0.862 57.295 58.000 0.261 0.000 0.921 302 F CB 2.241 41.447 39.000 0.344 0.000 1.209 302 F HN 0.333 nan 8.300 nan 0.000 0.462 303 L N 2.323 123.943 121.223 0.662 0.000 2.381 303 L HA 0.462 4.802 4.340 -0.000 0.000 0.268 303 L C -0.247 176.634 176.870 0.018 0.000 0.997 303 L CA -1.151 53.898 54.840 0.349 0.000 0.818 303 L CB 2.055 44.253 42.059 0.231 0.000 1.310 303 L HN 0.421 nan 8.230 nan 0.000 0.416 304 K N 1.672 121.780 120.400 -0.486 0.000 2.350 304 K HA 0.269 4.588 4.320 -0.000 0.000 0.279 304 K C -0.809 175.603 176.600 -0.313 0.000 1.027 304 K CA -0.264 55.549 56.287 -0.790 0.000 0.969 304 K CB 1.393 33.153 32.500 -1.235 0.000 0.954 304 K HN 0.279 nan 8.250 nan 0.000 0.474 305 V N 6.902 126.679 119.914 -0.228 0.000 2.530 305 V HA 0.108 4.228 4.120 -0.000 0.000 0.282 305 V C -1.892 174.134 176.094 -0.113 0.000 1.048 305 V CA -1.585 60.648 62.300 -0.112 0.000 0.997 305 V CB 0.870 32.609 31.823 -0.140 0.000 0.987 305 V HN 0.724 nan 8.190 nan 0.000 0.477 306 P HA 0.119 nan 4.420 nan 0.000 0.269 306 P C -2.546 174.734 177.300 -0.033 0.000 1.211 306 P CA -0.722 62.353 63.100 -0.042 0.000 0.781 306 P CB -0.304 31.394 31.700 -0.002 0.000 0.877 307 P HA 0.004 nan 4.420 nan 0.000 0.265 307 P C 0.079 177.379 177.300 0.001 0.000 1.193 307 P CA 0.197 63.287 63.100 -0.016 0.000 0.765 307 P CB 0.038 31.733 31.700 -0.008 0.000 0.823 308 R N 0.416 120.918 120.500 0.004 0.000 3.722 308 R HA -0.254 4.086 4.340 -0.000 0.000 0.284 308 R C -0.149 176.167 176.300 0.026 0.000 1.165 308 R CA 0.611 56.721 56.100 0.017 0.000 0.779 308 R CB -2.669 27.643 30.300 0.020 0.000 1.179 308 R HN 0.445 nan 8.270 nan 0.000 0.491 309 M N 2.368 121.983 119.600 0.026 0.000 2.235 309 M HA 0.118 4.598 4.480 -0.000 0.000 0.351 309 M C 0.172 176.503 176.300 0.050 0.000 1.178 309 M CA -0.013 55.315 55.300 0.046 0.000 1.143 309 M CB 0.740 33.378 32.600 0.064 0.000 1.530 309 M HN 0.294 nan 8.290 nan 0.000 0.461 310 D N 3.570 124.003 120.400 0.055 0.000 2.387 310 D HA 0.430 5.069 4.640 -0.000 0.000 0.255 310 D C 0.721 177.034 176.300 0.020 0.000 1.081 310 D CA -0.234 53.789 54.000 0.039 0.000 0.994 310 D CB 0.782 41.606 40.800 0.040 0.000 1.127 310 D HN 0.654 nan 8.370 nan 0.000 0.513 311 A N 0.826 123.616 122.820 -0.049 0.000 1.884 311 A HA -0.296 4.024 4.320 -0.000 0.000 0.219 311 A C 1.986 179.536 177.584 -0.056 0.000 1.197 311 A CA 2.364 54.389 52.037 -0.020 0.000 0.637 311 A CB -0.998 17.948 19.000 -0.090 0.000 0.827 311 A HN 0.719 nan 8.150 nan 0.000 0.450 312 K N -1.573 118.617 120.400 -0.349 0.000 2.032 312 K HA -0.251 4.068 4.320 -0.000 0.000 0.218 312 K C 2.146 178.740 176.600 -0.009 0.000 1.054 312 K CA 2.239 58.417 56.287 -0.181 0.000 0.941 312 K CB -0.282 32.088 32.500 -0.217 0.000 0.720 312 K HN 0.405 nan 8.250 nan 0.000 0.449 313 M N -0.561 119.050 119.600 0.018 0.000 2.099 313 M HA -0.146 4.334 4.480 -0.000 0.000 0.262 313 M C 2.185 178.537 176.300 0.086 0.000 1.067 313 M CA 1.406 56.741 55.300 0.058 0.000 1.124 313 M CB -1.402 31.234 32.600 0.060 0.000 1.353 313 M HN 0.245 nan 8.290 nan 0.000 0.410 314 Y N 1.425 121.735 120.300 0.018 0.000 2.114 314 Y HA -0.220 4.330 4.550 -0.000 0.000 0.282 314 Y C 2.148 178.082 175.900 0.055 0.000 1.165 314 Y CA 1.804 59.927 58.100 0.038 0.000 1.148 314 Y CB -0.627 37.860 38.460 0.045 0.000 0.972 314 Y HN 0.108 nan 8.280 nan 0.000 0.504 315 L N 0.094 121.278 121.223 -0.065 0.000 2.127 315 L HA -0.009 4.331 4.340 -0.000 0.000 0.211 315 L C 1.301 178.112 176.870 -0.097 0.000 1.089 315 L CA 0.988 55.763 54.840 -0.110 0.000 0.757 315 L CB -1.200 40.954 42.059 0.158 0.000 0.899 315 L HN 0.590 nan 8.230 nan 0.000 0.434 316 G N -2.462 106.318 108.800 -0.034 0.000 2.690 316 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.686 316 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.686 316 G C -0.322 174.618 174.900 0.065 0.000 1.277 316 G CA -0.066 45.039 45.100 0.009 0.000 0.799 316 G HN 0.049 nan 8.290 nan 0.000 0.613 317 Y N 0.321 120.604 120.300 -0.030 0.000 2.242 317 Y HA -0.013 4.537 4.550 -0.000 0.000 0.291 317 Y C 2.668 178.545 175.900 -0.039 0.000 1.137 317 Y CA 2.627 60.707 58.100 -0.033 0.000 1.181 317 Y CB 0.054 38.496 38.460 -0.030 0.000 0.989 317 Y HN 0.851 nan 8.280 nan 0.000 0.527 318 E N -1.340 118.843 120.200 -0.028 0.000 2.077 318 E HA -0.293 4.057 4.350 -0.000 0.000 0.193 318 E C 1.892 178.421 176.600 -0.119 0.000 0.989 318 E CA 1.506 57.850 56.400 -0.093 0.000 0.800 318 E CB -0.573 29.124 29.700 -0.006 0.000 0.746 318 E HN 0.597 nan 8.360 nan 0.000 0.452 319 Y N 0.112 120.303 120.300 -0.182 0.000 2.365 319 Y HA -0.021 4.529 4.550 -0.000 0.000 0.293 319 Y C 1.954 177.704 175.900 -0.251 0.000 1.119 319 Y CA 0.871 58.861 58.100 -0.183 0.000 1.203 319 Y CB 0.053 38.432 38.460 -0.136 0.000 1.026 319 Y HN -0.071 nan 8.280 nan 0.000 0.549 320 V N -0.723 119.020 119.914 -0.285 0.000 2.343 320 V HA -0.306 3.814 4.120 -0.000 0.000 0.247 320 V C 2.260 178.047 176.094 -0.513 0.000 1.051 320 V CA 2.450 64.493 62.300 -0.429 0.000 1.036 320 V CB -1.046 30.640 31.823 -0.228 0.000 0.654 320 V HN 0.397 nan 8.190 nan 0.000 0.451 321 T N 0.216 114.445 114.554 -0.542 0.000 2.746 321 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 321 T C 2.057 176.510 174.700 -0.412 0.000 1.039 321 T CA 1.568 63.345 62.100 -0.538 0.000 1.142 321 T CB -0.388 68.017 68.868 -0.772 0.000 0.866 321 T HN 0.569 nan 8.240 nan 0.000 0.444 322 A N 1.517 124.092 122.820 -0.409 0.000 1.940 322 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 322 A C 2.214 179.543 177.584 -0.424 0.000 1.176 322 A CA 1.154 52.972 52.037 -0.366 0.000 0.631 322 A CB -0.625 18.189 19.000 -0.311 0.000 0.814 322 A HN 0.433 nan 8.150 nan 0.000 0.446 323 I N -0.596 119.626 120.570 -0.581 0.000 2.133 323 I HA -0.210 3.960 4.170 -0.000 0.000 0.238 323 I C 2.624 178.537 176.117 -0.341 0.000 1.074 323 I CA 1.513 62.503 61.300 -0.516 0.000 1.342 323 I CB -1.306 36.232 38.000 -0.770 0.000 1.053 323 I HN 0.363 nan 8.210 nan 0.000 0.404 324 R N 0.755 121.053 120.500 -0.336 0.000 2.105 324 R HA -0.179 4.161 4.340 -0.000 0.000 0.239 324 R C 2.009 178.203 176.300 -0.177 0.000 1.135 324 R CA 1.398 57.383 56.100 -0.191 0.000 0.967 324 R CB -0.402 29.805 30.300 -0.155 0.000 0.861 324 R HN 0.434 nan 8.270 nan 0.000 0.442 325 N N 1.028 119.593 118.700 -0.226 0.000 2.205 325 N HA -0.170 4.570 4.740 -0.000 0.000 0.186 325 N C 1.663 176.983 175.510 -0.317 0.000 1.015 325 N CA 0.853 53.759 53.050 -0.240 0.000 0.862 325 N CB -0.193 38.149 38.487 -0.243 0.000 0.986 325 N HN 0.144 nan 8.380 nan 0.000 0.429 326 L N 1.074 122.116 121.223 -0.303 0.000 2.109 326 L HA -0.016 4.324 4.340 -0.000 0.000 0.207 326 L C 1.942 178.675 176.870 -0.228 0.000 1.086 326 L CA 1.367 56.010 54.840 -0.328 0.000 0.760 326 L CB -0.065 41.866 42.059 -0.213 0.000 0.910 326 L HN -0.025 nan 8.230 nan 0.000 0.437 327 R N 0.495 120.917 120.500 -0.130 0.000 2.148 327 R HA 0.078 4.418 4.340 -0.000 0.000 0.227 327 R C -0.031 176.246 176.300 -0.039 0.000 1.103 327 R CA 0.642 56.719 56.100 -0.038 0.000 0.983 327 R CB -0.533 29.769 30.300 0.004 0.000 0.874 327 R HN 0.490 nan 8.270 nan 0.000 0.451 328 E N -0.599 119.542 120.200 -0.098 0.000 2.466 328 E HA 0.417 4.767 4.350 -0.000 0.000 0.308 328 E C -0.804 175.720 176.600 -0.127 0.000 0.933 328 E CA -0.328 56.032 56.400 -0.068 0.000 0.800 328 E CB 1.889 31.573 29.700 -0.026 0.000 1.434 328 E HN 0.226 nan 8.360 nan 0.000 0.389 329 G N 0.923 109.634 108.800 -0.149 0.000 3.015 329 G HA2 0.801 4.761 3.960 -0.000 0.000 0.281 329 G HA3 0.801 4.761 3.960 -0.000 0.000 0.281 329 G C -0.684 174.226 174.900 0.017 0.000 1.386 329 G CA -0.388 44.608 45.100 -0.173 0.000 0.959 329 G HN 0.225 nan 8.290 nan 0.000 0.522 330 T N -1.541 113.037 114.554 0.039 0.000 2.868 330 T HA 0.569 4.919 4.350 -0.000 0.000 0.306 330 T C -1.034 173.720 174.700 0.090 0.000 1.224 330 T CA -0.240 61.909 62.100 0.083 0.000 1.012 330 T CB 1.385 70.274 68.868 0.034 0.000 1.221 330 T HN 0.772 nan 8.240 nan 0.000 0.499 331 c N 0.000 118.643 118.600 0.072 0.000 2.653 331 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 331 c CA 0.000 56.359 56.329 0.050 0.000 1.963 331 c CB 0.000 42.536 42.510 0.043 0.000 2.134 331 c HN 0.000 nan 8.230 nan 0.000 0.568