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 1mql_1_A DATA FIRST_RESID 9 DATA SEQUENCE STATLCLGHH AVPNGTIVKT ITDDQIEVTN ATELVQSSST GKIcNNPHRI DATA SEQUENCE LDGRAcTLID ALLGDPHcDV FQNETWDLFV ERSNAFSNcY PYDIPDYASL DATA SEQUENCE RSLVASSGTL EFITEGFTWT GVTQNGGSSA cKRGPANGFF SRLNWLTKSE DATA SEQUENCE SAYPVLNVTM PNNDNFDKLY IWGVHHPSTN QEQTNLYVQA SGRVTVSTRR DATA SEQUENCE SQQTIIPNIG SRPWVRGQPG RISIYWTIVK PGDVLVINSN GNLIAPRGYF DATA SEQUENCE KMRTGKSSIM RSDAPIDTcI SEcITPNGSI PNDKPFQNVN KITYGAcPKY DATA SEQUENCE VKQNTLKLAT GMRNVPEK 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.600 174.600 -0.001 0.000 1.055 9 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 9 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 10 T N 0.259 114.812 114.554 -0.001 0.000 2.883 10 T HA 0.948 5.298 4.350 -0.000 0.000 0.284 10 T C -0.381 174.318 174.700 -0.001 0.000 1.041 10 T CA -0.289 61.810 62.100 -0.001 0.000 1.007 10 T CB 1.592 70.459 68.868 -0.001 0.000 1.220 10 T HN 1.543 nan 8.240 nan 0.000 0.552 11 A N -0.074 122.745 122.820 -0.001 0.000 2.593 11 A HA 0.807 5.127 4.320 -0.000 0.000 0.290 11 A C -0.706 176.876 177.584 -0.002 0.000 1.126 11 A CA -0.915 51.121 52.037 -0.002 0.000 0.695 11 A CB 1.512 20.510 19.000 -0.002 0.000 1.290 11 A HN 0.906 nan 8.150 nan 0.000 0.414 12 T N 1.099 115.652 114.554 -0.003 0.000 2.937 12 T HA 0.510 4.860 4.350 -0.000 0.000 0.297 12 T C -1.399 173.298 174.700 -0.004 0.000 0.991 12 T CA -0.158 61.940 62.100 -0.003 0.000 0.990 12 T CB 0.917 69.783 68.868 -0.003 0.000 0.991 12 T HN 0.601 nan 8.240 nan 0.000 0.440 13 L N 3.722 124.943 121.223 -0.003 0.000 2.296 13 L HA 0.717 5.057 4.340 -0.000 0.000 0.286 13 L C -0.944 175.923 176.870 -0.005 0.000 1.023 13 L CA -0.289 54.549 54.840 -0.004 0.000 0.812 13 L CB 0.595 42.652 42.059 -0.003 0.000 1.223 13 L HN 0.781 nan 8.230 nan 0.000 0.421 14 C N 4.996 124.291 119.300 -0.007 0.000 2.507 14 C HA 0.692 5.152 4.460 -0.000 0.000 0.319 14 C C -0.368 174.616 174.990 -0.011 0.000 1.208 14 C CA -0.999 58.014 59.018 -0.009 0.000 1.619 14 C CB 1.327 29.058 27.740 -0.014 0.000 2.230 14 C HN 0.626 nan 8.230 nan 0.000 0.492 15 L N 2.504 123.723 121.223 -0.007 0.000 2.325 15 L HA 0.895 5.235 4.340 -0.000 0.000 0.278 15 L C 0.697 177.559 176.870 -0.013 0.000 1.023 15 L CA 0.692 55.530 54.840 -0.004 0.000 0.811 15 L CB 1.477 43.541 42.059 0.010 0.000 1.249 15 L HN 0.975 nan 8.230 nan 0.000 0.431 16 G N -0.242 108.545 108.800 -0.022 0.000 2.782 16 G HA2 0.682 4.642 3.960 -0.000 0.000 0.304 16 G HA3 0.682 4.642 3.960 -0.000 0.000 0.304 16 G C -1.778 173.107 174.900 -0.025 0.000 1.315 16 G CA -0.428 44.620 45.100 -0.086 0.000 0.791 16 G HN 0.748 nan 8.290 nan 0.000 0.519 17 H N -2.253 116.835 119.070 0.031 0.000 2.977 17 H HA 0.696 5.252 4.556 -0.000 0.000 0.350 17 H C -0.017 175.391 175.328 0.132 0.000 1.238 17 H CA -0.743 55.335 56.048 0.049 0.000 1.124 17 H CB 0.615 30.420 29.762 0.072 0.000 1.866 17 H HN 0.898 nan 8.280 nan 0.000 0.550 18 H N 0.397 119.551 119.070 0.140 0.000 2.344 18 H HA 0.863 5.419 4.556 -0.000 0.000 0.333 18 H C -0.605 174.809 175.328 0.142 0.000 1.607 18 H CA -0.838 55.257 56.048 0.079 0.000 1.455 18 H CB 0.786 30.580 29.762 0.054 0.000 1.716 18 H HN 0.866 nan 8.280 nan 0.000 0.646 19 A N -0.233 122.597 122.820 0.016 0.000 2.536 19 A HA 0.546 4.866 4.320 -0.000 0.000 0.293 19 A C -0.913 176.589 177.584 -0.136 0.000 1.119 19 A CA -0.160 51.834 52.037 -0.073 0.000 0.654 19 A CB 1.239 20.251 19.000 0.020 0.000 1.291 19 A HN 1.047 nan 8.150 nan 0.000 0.439 20 V N -3.194 116.659 119.914 -0.102 0.000 3.160 20 V HA 0.786 4.906 4.120 -0.000 0.000 0.310 20 V C -2.415 173.654 176.094 -0.041 0.000 1.181 20 V CA -1.362 60.890 62.300 -0.080 0.000 1.047 20 V CB 0.617 32.380 31.823 -0.100 0.000 1.068 20 V HN 0.658 nan 8.190 nan 0.000 0.441 21 P HA 0.137 nan 4.420 nan 0.000 0.208 21 P C 0.491 177.780 177.300 -0.018 0.000 1.200 21 P CA 1.889 64.979 63.100 -0.018 0.000 0.924 21 P CB -0.189 31.503 31.700 -0.013 0.000 0.774 22 N N -0.009 118.680 118.700 -0.019 0.000 2.469 22 N HA 0.495 5.235 4.740 -0.000 0.000 0.253 22 N C 0.405 175.901 175.510 -0.023 0.000 0.970 22 N CA -0.155 52.885 53.050 -0.017 0.000 0.940 22 N CB 0.685 39.164 38.487 -0.012 0.000 1.128 22 N HN 0.240 nan 8.380 nan 0.000 0.503 23 G N -0.356 108.430 108.800 -0.024 0.000 2.509 23 G HA2 0.575 4.535 3.960 -0.000 0.000 0.269 23 G HA3 0.575 4.535 3.960 -0.000 0.000 0.269 23 G C -0.143 174.745 174.900 -0.019 0.000 1.416 23 G CA -0.003 45.081 45.100 -0.028 0.000 1.052 23 G HN 0.651 nan 8.290 nan 0.000 0.542 24 T N 0.384 114.927 114.554 -0.018 0.000 2.879 24 T HA 0.405 4.755 4.350 -0.000 0.000 0.290 24 T C 0.052 174.746 174.700 -0.010 0.000 0.993 24 T CA -0.178 61.916 62.100 -0.012 0.000 0.975 24 T CB 1.334 70.197 68.868 -0.009 0.000 0.981 24 T HN 0.326 nan 8.240 nan 0.000 0.439 25 I N 3.037 123.602 120.570 -0.008 0.000 2.634 25 I HA 0.367 4.537 4.170 -0.000 0.000 0.284 25 I C -0.174 175.938 176.117 -0.007 0.000 1.124 25 I CA -0.090 61.206 61.300 -0.008 0.000 1.417 25 I CB 0.756 38.752 38.000 -0.007 0.000 1.396 25 I HN 0.242 nan 8.210 nan 0.000 0.571 26 V N 5.838 125.748 119.914 -0.007 0.000 3.049 26 V HA 0.334 4.454 4.120 -0.000 0.000 0.309 26 V C -0.619 175.471 176.094 -0.008 0.000 1.148 26 V CA -1.046 61.250 62.300 -0.006 0.000 0.990 26 V CB 2.568 34.388 31.823 -0.004 0.000 1.039 26 V HN 0.623 nan 8.190 nan 0.000 0.430 27 K N 1.838 122.233 120.400 -0.009 0.000 2.185 27 K HA 0.729 5.049 4.320 -0.000 0.000 0.269 27 K C -0.118 176.477 176.600 -0.009 0.000 0.987 27 K CA -0.469 55.812 56.287 -0.011 0.000 0.865 27 K CB 1.834 34.325 32.500 -0.016 0.000 1.090 27 K HN 0.941 nan 8.250 nan 0.000 0.450 28 T N -1.938 112.610 114.554 -0.009 0.000 2.598 28 T HA 0.404 4.754 4.350 -0.000 0.000 0.254 28 T C 1.045 175.739 174.700 -0.009 0.000 0.889 28 T CA -0.829 61.267 62.100 -0.008 0.000 1.091 28 T CB 0.214 69.078 68.868 -0.007 0.000 1.437 28 T HN 0.418 nan 8.240 nan 0.000 0.542 29 I N 1.216 121.781 120.570 -0.007 0.000 3.419 29 I HA 0.082 4.252 4.170 -0.000 0.000 0.286 29 I C 1.644 177.757 176.117 -0.007 0.000 1.268 29 I CA 0.861 62.157 61.300 -0.007 0.000 1.414 29 I CB -0.010 37.986 38.000 -0.006 0.000 1.074 29 I HN 0.870 nan 8.210 nan 0.000 0.457 30 T N -4.106 110.444 114.554 -0.007 0.000 3.231 30 T HA 0.364 4.714 4.350 -0.000 0.000 0.292 30 T C -0.288 174.408 174.700 -0.007 0.000 1.001 30 T CA -0.431 61.665 62.100 -0.006 0.000 0.920 30 T CB 0.027 68.892 68.868 -0.005 0.000 1.140 30 T HN 0.008 nan 8.240 nan 0.000 0.525 31 D N 1.112 121.507 120.400 -0.008 0.000 2.836 31 D HA 0.233 4.873 4.640 -0.000 0.000 0.215 31 D C -0.446 175.848 176.300 -0.010 0.000 1.255 31 D CA -0.638 53.357 54.000 -0.008 0.000 0.822 31 D CB 1.672 42.468 40.800 -0.008 0.000 1.656 31 D HN 0.109 nan 8.370 nan 0.000 0.511 32 D N 0.967 121.361 120.400 -0.010 0.000 2.349 32 D HA -0.026 4.614 4.640 -0.000 0.000 0.214 32 D C -0.262 176.031 176.300 -0.011 0.000 1.063 32 D CA 0.247 54.239 54.000 -0.012 0.000 0.847 32 D CB 0.657 41.450 40.800 -0.013 0.000 0.933 32 D HN 0.337 nan 8.370 nan 0.000 0.513 33 Q N 0.369 120.163 119.800 -0.009 0.000 2.334 33 Q HA 0.540 4.880 4.340 -0.000 0.000 0.249 33 Q C -1.503 174.493 176.000 -0.008 0.000 0.909 33 Q CA -0.300 55.498 55.803 -0.008 0.000 0.823 33 Q CB 2.738 31.471 28.738 -0.008 0.000 1.353 33 Q HN 0.152 nan 8.270 nan 0.000 0.433 34 I N 1.378 121.943 120.570 -0.008 0.000 2.667 34 I HA 0.225 4.395 4.170 -0.000 0.000 0.288 34 I C -1.071 175.041 176.117 -0.009 0.000 1.267 34 I CA -0.299 60.996 61.300 -0.008 0.000 1.055 34 I CB 1.779 39.774 38.000 -0.008 0.000 1.294 34 I HN 0.583 nan 8.210 nan 0.000 0.429 35 E N 6.217 126.412 120.200 -0.009 0.000 2.360 35 E HA 0.432 4.781 4.350 -0.000 0.000 0.269 35 E C -1.006 175.585 176.600 -0.014 0.000 1.022 35 E CA -0.331 56.063 56.400 -0.011 0.000 0.887 35 E CB 1.156 30.850 29.700 -0.010 0.000 0.990 35 E HN 0.431 nan 8.360 nan 0.000 0.426 36 V N 0.719 120.623 119.914 -0.016 0.000 3.113 36 V HA 0.339 4.459 4.120 -0.000 0.000 0.316 36 V C 1.163 177.239 176.094 -0.030 0.000 1.125 36 V CA -0.148 62.140 62.300 -0.020 0.000 1.026 36 V CB 1.150 32.965 31.823 -0.012 0.000 1.080 36 V HN 0.856 nan 8.190 nan 0.000 0.444 37 T N -1.515 113.013 114.554 -0.043 0.000 2.962 37 T HA 0.047 4.397 4.350 -0.000 0.000 0.270 37 T C 0.579 175.247 174.700 -0.053 0.000 1.088 37 T CA 1.575 63.626 62.100 -0.081 0.000 1.127 37 T CB -0.636 68.135 68.868 -0.161 0.000 0.883 37 T HN 1.161 nan 8.240 nan 0.000 0.493 38 N N -1.080 117.606 118.700 -0.024 0.000 3.545 38 N HA 0.506 5.246 4.740 -0.000 0.000 0.227 38 N C -1.702 173.808 175.510 -0.000 0.000 1.380 38 N CA -0.159 52.884 53.050 -0.011 0.000 0.892 38 N CB 0.735 39.218 38.487 -0.006 0.000 1.441 38 N HN 0.380 nan 8.380 nan 0.000 0.497 39 A N 0.136 122.957 122.820 0.002 0.000 2.534 39 A HA 0.854 5.174 4.320 -0.000 0.000 0.300 39 A C -1.321 176.269 177.584 0.010 0.000 1.223 39 A CA -0.237 51.805 52.037 0.007 0.000 0.666 39 A CB 1.275 20.279 19.000 0.006 0.000 1.316 39 A HN 0.711 nan 8.150 nan 0.000 0.468 40 T N -0.083 114.479 114.554 0.014 0.000 3.041 40 T HA 0.481 4.831 4.350 -0.000 0.000 0.321 40 T C -1.390 173.324 174.700 0.022 0.000 1.184 40 T CA -0.433 61.676 62.100 0.015 0.000 1.050 40 T CB 1.332 70.207 68.868 0.012 0.000 1.159 40 T HN 0.579 nan 8.240 nan 0.000 0.469 41 E N 2.993 123.206 120.200 0.022 0.000 2.398 41 E HA 0.222 4.572 4.350 -0.000 0.000 0.263 41 E C 0.464 177.091 176.600 0.045 0.000 1.046 41 E CA 0.039 56.458 56.400 0.032 0.000 0.908 41 E CB 1.012 30.726 29.700 0.024 0.000 0.963 41 E HN 0.645 nan 8.360 nan 0.000 0.431 42 L N 1.742 123.015 121.223 0.084 0.000 2.966 42 L HA 0.174 4.514 4.340 -0.000 0.000 0.262 42 L C -0.038 176.942 176.870 0.184 0.000 1.165 42 L CA 0.021 54.939 54.840 0.130 0.000 0.978 42 L CB 0.927 43.136 42.059 0.251 0.000 1.337 42 L HN 0.098 nan 8.230 nan 0.000 0.563 43 V N 1.210 121.199 119.914 0.126 0.000 2.275 43 V HA 0.232 4.352 4.120 -0.000 0.000 0.272 43 V C 0.143 176.267 176.094 0.051 0.000 1.028 43 V CA -0.553 61.807 62.300 0.102 0.000 0.810 43 V CB 1.126 32.976 31.823 0.046 0.000 1.043 43 V HN 0.115 nan 8.190 nan 0.000 0.453 44 Q N 2.773 122.602 119.800 0.048 0.000 2.242 44 Q HA 0.062 4.402 4.340 -0.000 0.000 0.284 44 Q C 1.045 177.065 176.000 0.034 0.000 1.130 44 Q CA 0.471 56.295 55.803 0.035 0.000 0.940 44 Q CB 1.136 29.895 28.738 0.034 0.000 1.146 44 Q HN 0.927 nan 8.270 nan 0.000 0.388 45 S N 0.616 116.332 115.700 0.027 0.000 2.603 45 S HA 0.256 4.726 4.470 -0.000 0.000 0.232 45 S C 0.484 175.103 174.600 0.031 0.000 1.016 45 S CA -0.464 57.752 58.200 0.026 0.000 0.976 45 S CB 0.745 63.953 63.200 0.014 0.000 0.921 45 S HN 0.247 nan 8.310 nan 0.000 0.516 46 S N 0.839 116.558 115.700 0.031 0.000 2.542 46 S HA 0.774 5.244 4.470 -0.000 0.000 0.293 46 S C -0.933 173.687 174.600 0.033 0.000 1.089 46 S CA -0.382 57.835 58.200 0.030 0.000 0.961 46 S CB 2.030 65.244 63.200 0.023 0.000 1.062 46 S HN 0.346 nan 8.310 nan 0.000 0.483 47 S N 0.926 116.647 115.700 0.033 0.000 2.568 47 S HA 0.502 4.972 4.470 -0.000 0.000 0.293 47 S C 1.326 175.943 174.600 0.029 0.000 1.089 47 S CA 0.005 58.225 58.200 0.035 0.000 0.945 47 S CB 1.289 64.513 63.200 0.041 0.000 1.077 47 S HN 0.916 nan 8.310 nan 0.000 0.485 48 T N 0.693 115.264 114.554 0.028 0.000 2.821 48 T HA 0.202 4.552 4.350 -0.000 0.000 0.267 48 T C 1.471 176.184 174.700 0.022 0.000 1.046 48 T CA 1.351 63.465 62.100 0.023 0.000 1.139 48 T CB -0.792 68.090 68.868 0.023 0.000 0.871 48 T HN 1.876 nan 8.240 nan 0.000 0.454 49 G N -0.035 108.781 108.800 0.026 0.000 2.148 49 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.203 49 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.203 49 G C -0.007 174.906 174.900 0.022 0.000 0.993 49 G CA -0.004 45.110 45.100 0.023 0.000 0.661 49 G HN 0.832 nan 8.290 nan 0.000 0.518 50 K N -0.569 119.846 120.400 0.024 0.000 2.502 50 K HA 0.736 5.056 4.320 -0.000 0.000 0.257 50 K C -0.373 176.245 176.600 0.030 0.000 0.938 50 K CA -0.615 55.685 56.287 0.022 0.000 0.819 50 K CB 2.283 34.794 32.500 0.018 0.000 1.333 50 K HN 0.479 nan 8.250 nan 0.000 0.434 51 I N 1.195 121.783 120.570 0.029 0.000 2.304 51 I HA 0.266 4.436 4.170 -0.000 0.000 0.291 51 I C 0.134 176.278 176.117 0.044 0.000 1.018 51 I CA -0.669 60.657 61.300 0.043 0.000 1.260 51 I CB 0.914 38.937 38.000 0.038 0.000 1.390 51 I HN 0.598 nan 8.210 nan 0.000 0.475 52 c N 5.926 124.559 118.600 0.055 0.000 2.642 52 c HA -0.052 4.518 4.570 -0.000 0.000 0.420 52 c C 2.117 176.239 174.090 0.053 0.000 1.349 52 c CA -0.622 55.735 56.329 0.046 0.000 1.821 52 c CB -0.576 41.960 42.510 0.043 0.000 2.637 52 c HN 0.855 nan 8.230 nan 0.000 0.605 53 N N 2.955 121.675 118.700 0.034 0.000 2.588 53 N HA -0.132 4.608 4.740 -0.000 0.000 0.190 53 N C 0.240 175.777 175.510 0.044 0.000 1.094 53 N CA 1.296 54.366 53.050 0.034 0.000 0.921 53 N CB -0.213 38.284 38.487 0.017 0.000 0.959 53 N HN 0.934 nan 8.380 nan 0.000 0.448 54 N N -1.289 117.432 118.700 0.035 0.000 3.395 54 N HA 0.084 4.824 4.740 -0.000 0.000 0.293 54 N C -2.952 172.518 175.510 -0.066 0.000 1.489 54 N CA -0.763 52.292 53.050 0.007 0.000 0.871 54 N CB 0.510 38.993 38.487 -0.006 0.000 1.649 54 N HN -0.286 nan 8.380 nan 0.000 0.501 55 P HA -0.039 nan 4.420 nan 0.000 0.236 55 P C -0.530 176.648 177.300 -0.204 0.000 1.172 55 P CA 0.977 63.946 63.100 -0.218 0.000 0.759 55 P CB -0.459 31.077 31.700 -0.274 0.000 0.843 56 H N -0.050 119.072 119.070 0.087 0.000 2.517 56 H HA 0.156 4.712 4.556 -0.000 0.000 0.317 56 H C 0.327 175.705 175.328 0.085 0.000 1.080 56 H CA -0.559 55.561 56.048 0.120 0.000 1.301 56 H CB 1.009 30.896 29.762 0.208 0.000 1.425 56 H HN -0.157 nan 8.280 nan 0.000 0.471 57 R N 4.623 125.243 120.500 0.199 0.000 2.413 57 R HA 0.143 4.483 4.340 -0.000 0.000 0.333 57 R C -0.008 176.377 176.300 0.141 0.000 1.074 57 R CA -0.109 56.071 56.100 0.134 0.000 0.982 57 R CB -1.967 28.400 30.300 0.112 0.000 0.981 57 R HN 0.541 nan 8.270 nan 0.000 0.452 58 I N 4.269 124.898 120.570 0.098 0.000 2.437 58 I HA 0.419 4.589 4.170 -0.000 0.000 0.298 58 I C -0.272 175.847 176.117 0.004 0.000 0.984 58 I CA -0.981 60.349 61.300 0.049 0.000 1.214 58 I CB 1.819 39.837 38.000 0.030 0.000 1.365 58 I HN 0.434 nan 8.210 nan 0.000 0.469 59 L N 6.424 127.596 121.223 -0.085 0.000 2.372 59 L HA 0.408 4.748 4.340 -0.000 0.000 0.274 59 L C -0.700 175.898 176.870 -0.452 0.000 0.988 59 L CA -0.255 54.465 54.840 -0.200 0.000 0.833 59 L CB 1.368 43.339 42.059 -0.148 0.000 1.236 59 L HN 0.428 nan 8.230 nan 0.000 0.410 60 D N 3.344 123.580 120.400 -0.273 0.000 2.365 60 D HA 0.210 4.850 4.640 -0.000 0.000 0.237 60 D C 1.154 177.320 176.300 -0.224 0.000 1.190 60 D CA 0.380 54.226 54.000 -0.256 0.000 0.867 60 D CB 1.811 42.543 40.800 -0.113 0.000 1.050 60 D HN 0.812 nan 8.370 nan 0.000 0.491 61 G N 3.930 112.431 108.800 -0.498 0.000 2.501 61 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.220 61 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.220 61 G C 1.265 176.151 174.900 -0.023 0.000 1.114 61 G CA 0.823 45.688 45.100 -0.391 0.000 0.757 61 G HN 0.769 nan 8.290 nan 0.000 0.559 62 R N -1.208 119.290 120.500 -0.004 0.000 1.206 62 R HA -0.343 3.997 4.340 -0.000 0.000 0.020 62 R C 1.564 177.862 176.300 -0.003 0.000 0.960 62 R CA 2.195 58.314 56.100 0.032 0.000 1.963 62 R CB -1.580 28.783 30.300 0.105 0.000 0.163 62 R HN 0.818 nan 8.270 nan 0.000 0.724 63 A N -1.253 121.539 122.820 -0.047 0.000 2.554 63 A HA 0.400 4.720 4.320 -0.000 0.000 0.266 63 A C -0.524 176.878 177.584 -0.303 0.000 0.938 63 A CA -0.215 51.726 52.037 -0.160 0.000 1.045 63 A CB 0.667 19.567 19.000 -0.168 0.000 1.198 63 A HN 0.288 nan 8.150 nan 0.000 0.528 64 c N 0.632 119.075 118.600 -0.262 0.000 2.417 64 c HA 0.739 5.309 4.570 -0.000 0.000 0.324 64 c C 0.455 174.383 174.090 -0.270 0.000 1.240 64 c CA -0.287 55.815 56.329 -0.379 0.000 1.632 64 c CB 1.375 43.530 42.510 -0.592 0.000 2.241 64 c HN 0.481 nan 8.230 nan 0.000 0.499 65 T N 2.947 117.366 114.554 -0.226 0.000 2.845 65 T HA 0.173 4.523 4.350 -0.000 0.000 0.288 65 T C 1.114 175.582 174.700 -0.387 0.000 0.980 65 T CA -0.321 61.664 62.100 -0.191 0.000 1.071 65 T CB 1.056 69.894 68.868 -0.051 0.000 0.941 65 T HN 0.600 nan 8.240 nan 0.000 0.487 66 L N 3.738 124.540 121.223 -0.702 0.000 2.357 66 L HA -0.125 4.215 4.340 -0.000 0.000 0.220 66 L C 1.638 178.135 176.870 -0.622 0.000 1.123 66 L CA 1.700 55.886 54.840 -1.091 0.000 0.782 66 L CB -0.564 40.610 42.059 -1.475 0.000 0.910 66 L HN 0.636 nan 8.230 nan 0.000 0.442 67 I N -1.140 119.189 120.570 -0.403 0.000 2.296 67 I HA -0.135 4.035 4.170 -0.000 0.000 0.242 67 I C 2.083 178.062 176.117 -0.230 0.000 1.087 67 I CA 0.910 62.025 61.300 -0.307 0.000 1.393 67 I CB -1.190 36.719 38.000 -0.152 0.000 1.093 67 I HN 0.214 nan 8.210 nan 0.000 0.421 68 D N 1.368 121.687 120.400 -0.134 0.000 2.133 68 D HA -0.160 4.480 4.640 -0.000 0.000 0.195 68 D C 2.214 178.432 176.300 -0.137 0.000 0.997 68 D CA 1.613 55.561 54.000 -0.086 0.000 0.840 68 D CB 0.056 40.825 40.800 -0.053 0.000 0.947 68 D HN 0.288 nan 8.370 nan 0.000 0.452 69 A N 0.806 123.483 122.820 -0.237 0.000 1.845 69 A HA -0.162 4.158 4.320 -0.000 0.000 0.215 69 A C 2.286 179.826 177.584 -0.074 0.000 1.195 69 A CA 1.458 53.387 52.037 -0.180 0.000 0.616 69 A CB -1.057 17.756 19.000 -0.312 0.000 0.832 69 A HN 0.281 nan 8.150 nan 0.000 0.443 70 L N -0.130 121.008 121.223 -0.143 0.000 1.997 70 L HA -0.227 4.113 4.340 -0.000 0.000 0.216 70 L C 2.362 179.216 176.870 -0.027 0.000 1.074 70 L CA 2.135 56.917 54.840 -0.098 0.000 0.763 70 L CB -0.345 41.502 42.059 -0.353 0.000 0.890 70 L HN 0.447 nan 8.230 nan 0.000 0.434 71 L N -0.556 120.580 121.223 -0.145 0.000 2.141 71 L HA 0.032 4.372 4.340 -0.000 0.000 0.209 71 L C 1.397 178.278 176.870 0.018 0.000 1.094 71 L CA 0.751 55.490 54.840 -0.170 0.000 0.763 71 L CB -0.858 40.924 42.059 -0.461 0.000 0.908 71 L HN 0.644 nan 8.230 nan 0.000 0.437 72 G N 0.748 109.580 108.800 0.052 0.000 2.392 72 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.215 72 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.215 72 G C -0.272 174.665 174.900 0.061 0.000 1.097 72 G CA -0.245 44.886 45.100 0.052 0.000 0.840 72 G HN 0.264 nan 8.290 nan 0.000 0.492 73 D N 0.254 120.690 120.400 0.059 0.000 2.390 73 D HA 0.266 4.906 4.640 -0.000 0.000 0.249 73 D C -0.028 176.289 176.300 0.029 0.000 1.144 73 D CA -1.545 52.446 54.000 -0.015 0.000 0.880 73 D CB 1.222 42.063 40.800 0.068 0.000 1.182 73 D HN 0.112 nan 8.370 nan 0.000 0.451 74 P HA -0.256 nan 4.420 nan 0.000 0.218 74 P C 1.068 178.464 177.300 0.160 0.000 1.132 74 P CA 2.096 65.256 63.100 0.100 0.000 0.968 74 P CB -0.269 31.493 31.700 0.102 0.000 0.783 75 H N -1.723 117.386 119.070 0.065 0.000 2.568 75 H HA 0.054 4.610 4.556 -0.000 0.000 0.275 75 H C 0.354 175.741 175.328 0.098 0.000 1.028 75 H CA 0.701 56.798 56.048 0.081 0.000 1.173 75 H CB -1.338 28.492 29.762 0.114 0.000 1.335 75 H HN 0.170 nan 8.280 nan 0.000 0.614 76 c N 0.365 118.886 118.600 -0.131 0.000 3.255 76 c HA 0.169 4.739 4.570 -0.000 0.000 0.282 76 c C 1.568 175.758 174.090 0.167 0.000 1.441 76 c CA -0.626 55.693 56.329 -0.016 0.000 1.785 76 c CB 0.206 42.580 42.510 -0.227 0.000 2.583 76 c HN 0.474 nan 8.230 nan 0.000 0.615 77 D N 1.369 121.825 120.400 0.093 0.000 2.269 77 D HA -0.070 4.570 4.640 -0.000 0.000 0.208 77 D C 2.016 178.359 176.300 0.071 0.000 0.963 77 D CA 0.996 55.044 54.000 0.080 0.000 0.864 77 D CB 0.245 41.072 40.800 0.046 0.000 0.936 77 D HN 0.309 nan 8.370 nan 0.000 0.505 78 V N 0.701 120.630 119.914 0.025 0.000 2.660 78 V HA -0.237 3.883 4.120 -0.000 0.000 0.257 78 V C 1.707 177.670 176.094 -0.218 0.000 1.088 78 V CA 1.282 63.498 62.300 -0.140 0.000 1.106 78 V CB -0.701 30.943 31.823 -0.298 0.000 0.686 78 V HN 0.129 nan 8.190 nan 0.000 0.481 79 F N -0.811 119.140 119.950 0.001 0.000 2.797 79 F HA 0.198 4.725 4.527 -0.000 0.000 0.302 79 F C 1.386 177.231 175.800 0.075 0.000 1.130 79 F CA -0.367 57.658 58.000 0.042 0.000 1.387 79 F CB -0.486 38.547 39.000 0.055 0.000 1.107 79 F HN 0.130 nan 8.300 nan 0.000 0.577 80 Q N 1.559 121.469 119.800 0.183 0.000 2.557 80 Q HA -0.163 4.177 4.340 -0.000 0.000 0.316 80 Q C 0.219 176.305 176.000 0.143 0.000 1.130 80 Q CA 0.551 56.437 55.803 0.139 0.000 1.065 80 Q CB -0.355 28.425 28.738 0.070 0.000 1.014 80 Q HN 0.371 nan 8.270 nan 0.000 0.397 81 N N 0.678 119.493 118.700 0.191 0.000 2.878 81 N HA -0.183 4.557 4.740 -0.000 0.000 0.247 81 N C -0.447 175.182 175.510 0.199 0.000 1.021 81 N CA 1.112 54.269 53.050 0.178 0.000 0.873 81 N CB -0.554 37.992 38.487 0.099 0.000 1.128 81 N HN 0.630 nan 8.380 nan 0.000 0.571 82 E N 0.268 120.635 120.200 0.278 0.000 2.455 82 E HA 0.321 4.671 4.350 -0.000 0.000 0.259 82 E C 0.575 177.391 176.600 0.360 0.000 1.245 82 E CA 0.888 57.471 56.400 0.307 0.000 1.013 82 E CB 0.504 30.449 29.700 0.407 0.000 0.978 82 E HN 0.322 nan 8.360 nan 0.000 0.479 83 T N -1.506 113.245 114.554 0.329 0.000 2.838 83 T HA 0.784 5.134 4.350 -0.000 0.000 0.292 83 T C -1.292 173.624 174.700 0.360 0.000 1.113 83 T CA -0.719 61.472 62.100 0.151 0.000 1.008 83 T CB 0.924 69.782 68.868 -0.018 0.000 1.259 83 T HN 0.710 nan 8.240 nan 0.000 0.520 84 W N -0.451 120.889 121.300 0.067 0.000 3.319 84 W HA 0.636 5.296 4.660 0.000 0.000 0.300 84 W C -0.987 175.545 176.519 0.022 0.000 1.244 84 W CA -0.786 56.590 57.345 0.051 0.000 1.193 84 W CB 0.182 29.698 29.460 0.094 0.000 1.359 84 W HN 0.501 nan 8.180 nan 0.000 0.568 85 D N 0.870 121.380 120.400 0.183 0.000 2.262 85 D HA 0.080 4.720 4.640 -0.000 0.000 0.212 85 D C -0.308 176.001 176.300 0.015 0.000 0.964 85 D CA 1.003 55.057 54.000 0.090 0.000 0.875 85 D CB 0.851 41.755 40.800 0.174 0.000 0.996 85 D HN 0.267 nan 8.370 nan 0.000 0.497 86 L N 0.799 122.082 121.223 0.101 0.000 2.568 86 L HA 0.306 4.646 4.340 -0.000 0.000 0.262 86 L C -1.414 175.455 176.870 -0.001 0.000 0.980 86 L CA -0.642 54.136 54.840 -0.103 0.000 0.882 86 L CB 1.129 42.911 42.059 -0.462 0.000 1.198 86 L HN -0.259 nan 8.230 nan 0.000 0.425 87 F N 4.728 124.529 119.950 -0.249 0.000 2.484 87 F HA 0.529 5.056 4.527 -0.000 0.000 0.360 87 F C -0.123 175.494 175.800 -0.305 0.000 1.101 87 F CA 0.239 57.935 58.000 -0.506 0.000 1.251 87 F CB 0.915 39.282 39.000 -1.056 0.000 1.132 87 F HN 0.230 nan 8.300 nan 0.000 0.570 88 V N 6.040 125.751 119.914 -0.339 0.000 2.349 88 V HA 0.212 4.332 4.120 -0.000 0.000 0.284 88 V C -0.452 175.585 176.094 -0.095 0.000 1.014 88 V CA -0.847 61.369 62.300 -0.141 0.000 0.826 88 V CB 1.150 32.881 31.823 -0.153 0.000 1.009 88 V HN 0.682 nan 8.190 nan 0.000 0.431 89 E N 4.550 124.788 120.200 0.064 0.000 2.283 89 E HA 0.449 4.799 4.350 -0.000 0.000 0.278 89 E C -0.444 176.157 176.600 0.001 0.000 1.027 89 E CA -0.752 55.685 56.400 0.061 0.000 0.843 89 E CB 1.325 31.058 29.700 0.056 0.000 1.062 89 E HN 0.416 nan 8.360 nan 0.000 0.401 90 R N 0.941 121.435 120.500 -0.009 0.000 2.486 90 R HA 0.127 4.467 4.340 -0.000 0.000 0.286 90 R C 1.031 177.334 176.300 0.005 0.000 0.999 90 R CA -0.305 55.791 56.100 -0.006 0.000 0.993 90 R CB 1.137 31.432 30.300 -0.008 0.000 1.084 90 R HN 0.650 nan 8.270 nan 0.000 0.487 91 S N 0.139 115.845 115.700 0.010 0.000 2.507 91 S HA -0.153 4.317 4.470 -0.000 0.000 0.235 91 S C 1.011 175.631 174.600 0.033 0.000 0.988 91 S CA 1.217 59.427 58.200 0.016 0.000 0.944 91 S CB -0.426 62.782 63.200 0.013 0.000 0.762 91 S HN 0.796 nan 8.310 nan 0.000 0.526 92 N N 0.998 119.724 118.700 0.043 0.000 2.254 92 N HA 0.332 5.072 4.740 -0.000 0.000 0.190 92 N C 0.656 176.234 175.510 0.114 0.000 1.107 92 N CA 0.072 53.169 53.050 0.079 0.000 0.869 92 N CB 0.008 38.543 38.487 0.080 0.000 0.983 92 N HN 0.404 nan 8.380 nan 0.000 0.487 93 A N 1.094 123.943 122.820 0.049 0.000 2.521 93 A HA 0.333 4.653 4.320 -0.000 0.000 0.237 93 A C -0.194 177.446 177.584 0.093 0.000 1.087 93 A CA 0.165 52.191 52.037 -0.019 0.000 0.777 93 A CB -0.176 18.789 19.000 -0.058 0.000 1.035 93 A HN 0.521 nan 8.150 nan 0.000 0.510 94 F N -2.230 117.800 119.950 0.134 0.000 2.745 94 F HA 0.761 5.288 4.527 0.000 0.000 0.316 94 F C -0.499 175.420 175.800 0.199 0.000 1.155 94 F CA -1.087 56.983 58.000 0.116 0.000 0.937 94 F CB 0.888 39.925 39.000 0.062 0.000 1.361 94 F HN 0.356 nan 8.300 nan 0.000 0.472 95 S N 0.129 116.177 115.700 0.580 0.000 2.500 95 S HA 0.445 4.915 4.470 -0.000 0.000 0.301 95 S C -0.392 174.481 174.600 0.455 0.000 1.092 95 S CA -0.531 57.969 58.200 0.500 0.000 1.030 95 S CB 1.171 64.608 63.200 0.395 0.000 1.031 95 S HN 0.897 nan 8.310 nan 0.000 0.483 96 N N -0.350 118.572 118.700 0.369 0.000 2.307 96 N HA 0.198 4.938 4.740 -0.000 0.000 0.248 96 N C -0.022 175.533 175.510 0.074 0.000 1.322 96 N CA -0.372 52.764 53.050 0.144 0.000 0.861 96 N CB 0.293 38.793 38.487 0.022 0.000 1.303 96 N HN 0.435 nan 8.380 nan 0.000 0.498 97 c N -0.266 118.369 118.600 0.059 0.000 2.589 97 c HA 0.476 5.046 4.570 -0.000 0.000 0.409 97 c C 0.342 174.444 174.090 0.020 0.000 1.851 97 c CA -0.579 55.674 56.329 -0.128 0.000 1.823 97 c CB 0.312 42.435 42.510 -0.646 0.000 1.985 97 c HN 0.443 nan 8.230 nan 0.000 0.472 98 Y N 2.219 122.468 120.300 -0.084 0.000 2.788 98 Y HA 0.185 4.735 4.550 -0.000 0.000 0.341 98 Y C -1.896 174.232 175.900 0.379 0.000 1.258 98 Y CA -0.210 58.025 58.100 0.225 0.000 1.503 98 Y CB 0.181 38.908 38.460 0.446 0.000 1.325 98 Y HN 0.496 nan 8.280 nan 0.000 0.614 99 P HA 0.073 nan 4.420 nan 0.000 0.267 99 P C -1.701 175.832 177.300 0.390 0.000 1.209 99 P CA 0.640 63.772 63.100 0.054 0.000 0.763 99 P CB -0.068 31.521 31.700 -0.185 0.000 0.816 100 Y N 0.601 121.016 120.300 0.192 0.000 2.665 100 Y HA 0.808 5.358 4.550 -0.000 0.000 0.336 100 Y C -1.140 174.803 175.900 0.073 0.000 1.085 100 Y CA -1.522 56.677 58.100 0.164 0.000 1.096 100 Y CB 1.873 40.391 38.460 0.097 0.000 1.301 100 Y HN 0.268 nan 8.280 nan 0.000 0.493 101 D N 0.967 121.433 120.400 0.110 0.000 2.891 101 D HA 0.431 5.071 4.640 -0.000 0.000 0.224 101 D C -1.917 174.401 176.300 0.030 0.000 1.321 101 D CA -0.260 53.717 54.000 -0.039 0.000 0.929 101 D CB 1.410 42.197 40.800 -0.022 0.000 1.551 101 D HN 0.718 nan 8.370 nan 0.000 0.574 102 I N 4.285 124.879 120.570 0.041 0.000 2.382 102 I HA 0.364 4.534 4.170 -0.000 0.000 0.285 102 I C -2.139 173.970 176.117 -0.013 0.000 1.007 102 I CA -2.112 59.198 61.300 0.015 0.000 1.142 102 I CB 1.720 39.828 38.000 0.180 0.000 1.289 102 I HN 0.229 nan 8.210 nan 0.000 0.453 103 P HA 0.041 nan 4.420 nan 0.000 0.267 103 P C -0.237 177.074 177.300 0.018 0.000 1.205 103 P CA 0.207 63.255 63.100 -0.086 0.000 0.765 103 P CB 0.351 31.950 31.700 -0.169 0.000 0.828 104 D N 1.671 122.116 120.400 0.074 0.000 2.746 104 D HA -0.261 4.379 4.640 -0.000 0.000 0.241 104 D C 0.180 176.586 176.300 0.178 0.000 1.140 104 D CA 0.508 54.594 54.000 0.143 0.000 0.707 104 D CB -1.375 39.541 40.800 0.193 0.000 1.034 104 D HN 0.437 nan 8.370 nan 0.000 0.423 105 Y N 0.662 120.965 120.300 0.005 0.000 2.114 105 Y HA -0.093 4.457 4.550 -0.000 0.000 0.284 105 Y C 2.287 178.139 175.900 -0.080 0.000 1.143 105 Y CA 2.810 60.884 58.100 -0.044 0.000 1.135 105 Y CB -0.640 37.782 38.460 -0.063 0.000 0.980 105 Y HN 0.261 nan 8.280 nan 0.000 0.499 106 A N -0.488 122.414 122.820 0.136 0.000 1.896 106 A HA -0.309 4.011 4.320 -0.000 0.000 0.220 106 A C 2.467 179.988 177.584 -0.105 0.000 1.206 106 A CA 2.525 54.578 52.037 0.026 0.000 0.647 106 A CB -1.507 17.526 19.000 0.054 0.000 0.828 106 A HN 0.534 nan 8.150 nan 0.000 0.455 107 S N -1.034 114.630 115.700 -0.061 0.000 2.356 107 S HA -0.132 4.338 4.470 -0.000 0.000 0.223 107 S C 1.872 176.238 174.600 -0.390 0.000 1.032 107 S CA 1.460 59.596 58.200 -0.105 0.000 1.005 107 S CB -0.458 62.809 63.200 0.113 0.000 0.867 107 S HN 0.488 nan 8.310 nan 0.000 0.449 108 L N 2.111 122.959 121.223 -0.626 0.000 1.955 108 L HA -0.049 4.291 4.340 -0.000 0.000 0.213 108 L C 2.335 178.805 176.870 -0.667 0.000 1.072 108 L CA 1.922 56.182 54.840 -0.966 0.000 0.755 108 L CB -0.871 40.653 42.059 -0.891 0.000 0.888 108 L HN 0.175 nan 8.230 nan 0.000 0.432 109 R N -0.974 119.137 120.500 -0.648 0.000 2.165 109 R HA -0.262 4.078 4.340 -0.000 0.000 0.254 109 R C 2.474 178.553 176.300 -0.367 0.000 1.153 109 R CA 2.051 57.822 56.100 -0.548 0.000 0.971 109 R CB -0.621 29.365 30.300 -0.524 0.000 0.878 109 R HN 0.586 nan 8.270 nan 0.000 0.449 110 S N 0.387 115.909 115.700 -0.297 0.000 2.349 110 S HA -0.160 4.310 4.470 -0.000 0.000 0.216 110 S C 2.005 176.498 174.600 -0.179 0.000 1.033 110 S CA 1.683 59.769 58.200 -0.189 0.000 1.021 110 S CB -0.347 62.771 63.200 -0.136 0.000 0.968 110 S HN 0.393 nan 8.310 nan 0.000 0.426 111 L N 1.172 122.254 121.223 -0.235 0.000 2.189 111 L HA 0.006 4.346 4.340 -0.000 0.000 0.214 111 L C 2.111 178.870 176.870 -0.185 0.000 1.097 111 L CA 1.424 56.141 54.840 -0.205 0.000 0.764 111 L CB -1.358 40.536 42.059 -0.275 0.000 0.900 111 L HN 0.219 nan 8.230 nan 0.000 0.436 112 V N 0.514 120.287 119.914 -0.235 0.000 2.302 112 V HA -0.103 4.017 4.120 -0.000 0.000 0.243 112 V C 3.011 179.154 176.094 0.082 0.000 1.036 112 V CA 1.515 63.730 62.300 -0.141 0.000 1.020 112 V CB -1.134 30.540 31.823 -0.249 0.000 0.657 112 V HN 0.603 nan 8.190 nan 0.000 0.453 113 A N -0.423 122.429 122.820 0.054 0.000 1.917 113 A HA -0.290 4.030 4.320 -0.000 0.000 0.219 113 A C 2.532 180.277 177.584 0.269 0.000 1.182 113 A CA 2.543 54.729 52.037 0.248 0.000 0.633 113 A CB -0.825 18.177 19.000 0.003 0.000 0.819 113 A HN 0.492 nan 8.150 nan 0.000 0.448 114 S N -1.215 114.527 115.700 0.071 0.000 2.453 114 S HA -0.071 4.399 4.470 -0.000 0.000 0.231 114 S C 2.166 176.735 174.600 -0.050 0.000 1.005 114 S CA 1.452 59.665 58.200 0.021 0.000 0.949 114 S CB -0.390 62.808 63.200 -0.003 0.000 0.774 114 S HN 0.618 nan 8.310 nan 0.000 0.510 115 S N 0.345 115.999 115.700 -0.077 0.000 2.406 115 S HA 0.153 4.623 4.470 -0.000 0.000 0.228 115 S C 1.351 175.744 174.600 -0.345 0.000 1.020 115 S CA 1.298 59.409 58.200 -0.148 0.000 0.965 115 S CB -0.877 62.258 63.200 -0.108 0.000 0.798 115 S HN 1.187 nan 8.310 nan 0.000 0.488 116 G N 0.713 109.160 108.800 -0.588 0.000 2.295 116 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.287 116 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.287 116 G C 0.113 173.997 174.900 -1.694 0.000 1.055 116 G CA 0.715 44.860 45.100 -1.592 0.000 0.922 116 G HN 0.981 nan 8.290 nan 0.000 0.503 117 T N -1.706 112.048 114.554 -1.334 0.000 2.907 117 T HA 0.481 4.831 4.350 -0.000 0.000 0.344 117 T C 0.114 174.859 174.700 0.075 0.000 1.675 117 T CA -0.452 61.353 62.100 -0.492 0.000 1.076 117 T CB 0.784 69.495 68.868 -0.262 0.000 1.483 117 T HN 0.523 nan 8.240 nan 0.000 0.487 118 L N 1.933 123.334 121.223 0.297 0.000 3.014 118 L HA 0.295 4.635 4.340 -0.000 0.000 0.263 118 L C 0.707 177.792 176.870 0.358 0.000 1.207 118 L CA -0.324 54.800 54.840 0.474 0.000 1.017 118 L CB 0.719 43.068 42.059 0.483 0.000 1.360 118 L HN 0.566 nan 8.230 nan 0.000 0.560 119 E N 1.150 121.459 120.200 0.182 0.000 2.918 119 E HA -0.143 4.207 4.350 -0.000 0.000 0.232 119 E C -0.552 175.999 176.600 -0.081 0.000 1.073 119 E CA 0.388 56.810 56.400 0.036 0.000 0.949 119 E CB -0.539 29.136 29.700 -0.042 0.000 0.937 119 E HN 0.145 nan 8.360 nan 0.000 0.536 120 F N 2.951 122.701 119.950 -0.333 0.000 2.404 120 F HA 0.442 4.969 4.527 -0.000 0.000 0.354 120 F C 0.182 175.713 175.800 -0.449 0.000 1.122 120 F CA -1.242 56.404 58.000 -0.589 0.000 1.080 120 F CB 0.765 39.393 39.000 -0.621 0.000 1.131 120 F HN 0.365 nan 8.300 nan 0.000 0.471 121 I N 6.183 125.981 120.570 -1.286 0.000 2.412 121 I HA 0.117 4.287 4.170 -0.000 0.000 0.279 121 I C 0.111 175.589 176.117 -1.066 0.000 1.063 121 I CA -0.329 60.357 61.300 -1.023 0.000 1.193 121 I CB 0.789 38.066 38.000 -1.205 0.000 1.370 121 I HN 0.517 nan 8.210 nan 0.000 0.479 122 T N 5.324 119.521 114.554 -0.595 0.000 2.946 122 T HA 0.083 4.433 4.350 -0.000 0.000 0.311 122 T C 0.183 174.804 174.700 -0.133 0.000 1.063 122 T CA 0.395 62.348 62.100 -0.246 0.000 1.139 122 T CB 0.725 69.633 68.868 0.067 0.000 0.994 122 T HN 0.531 nan 8.240 nan 0.000 0.547 123 E N -0.077 120.135 120.200 0.020 0.000 2.393 123 E HA 0.536 4.886 4.350 -0.000 0.000 0.265 123 E C 0.170 176.861 176.600 0.152 0.000 0.941 123 E CA -1.121 55.336 56.400 0.096 0.000 0.801 123 E CB 1.287 31.093 29.700 0.176 0.000 1.313 123 E HN 0.674 nan 8.360 nan 0.000 0.435 124 G N 1.426 110.285 108.800 0.098 0.000 2.346 124 G HA2 0.242 4.202 3.960 -0.000 0.000 0.275 124 G HA3 0.242 4.202 3.960 -0.000 0.000 0.275 124 G C -0.102 174.791 174.900 -0.011 0.000 1.190 124 G CA -0.021 45.106 45.100 0.045 0.000 1.015 124 G HN 0.333 nan 8.290 nan 0.000 0.441 125 F N 1.643 121.586 119.950 -0.012 0.000 2.426 125 F HA 0.605 5.132 4.527 -0.000 0.000 0.309 125 F C 0.905 176.467 175.800 -0.396 0.000 1.246 125 F CA 0.048 57.951 58.000 -0.163 0.000 1.229 125 F CB 1.082 40.155 39.000 0.122 0.000 1.255 125 F HN 0.408 nan 8.300 nan 0.000 0.558 126 T N -3.762 110.078 114.554 -1.190 0.000 4.048 126 T HA 0.093 4.443 4.350 -0.000 0.000 0.321 126 T C -1.097 173.258 174.700 -0.576 0.000 0.890 126 T CA -0.412 61.080 62.100 -1.013 0.000 0.950 126 T CB -1.613 66.828 68.868 -0.712 0.000 1.150 126 T HN 0.665 nan 8.240 nan 0.000 0.557 127 W N 3.014 124.536 121.300 0.370 0.000 1.839 127 W HA 0.425 5.085 4.660 0.000 0.000 0.489 127 W C -0.016 176.638 176.519 0.225 0.000 0.789 127 W CA -0.742 56.769 57.345 0.276 0.000 1.900 127 W CB -0.542 29.081 29.460 0.272 0.000 1.773 127 W HN 0.024 nan 8.180 nan 0.000 0.251 128 T N 2.030 116.706 114.554 0.204 0.000 2.727 128 T HA 0.449 4.799 4.350 -0.000 0.000 0.298 128 T C 1.042 175.800 174.700 0.096 0.000 0.942 128 T CA 0.429 62.609 62.100 0.134 0.000 0.997 128 T CB 0.968 69.859 68.868 0.037 0.000 0.917 128 T HN 0.709 nan 8.240 nan 0.000 0.487 129 G N 2.257 111.103 108.800 0.077 0.000 2.205 129 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.180 129 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.180 129 G C 0.021 174.892 174.900 -0.047 0.000 1.004 129 G CA -0.130 44.982 45.100 0.020 0.000 0.670 129 G HN 1.132 nan 8.290 nan 0.000 0.496 130 V N -1.995 117.891 119.914 -0.045 0.000 3.001 130 V HA 0.907 5.027 4.120 -0.000 0.000 0.314 130 V C 0.139 176.180 176.094 -0.089 0.000 1.099 130 V CA -0.483 61.722 62.300 -0.160 0.000 0.989 130 V CB 1.677 33.298 31.823 -0.337 0.000 1.040 130 V HN 0.292 nan 8.190 nan 0.000 0.434 131 T N 3.590 118.065 114.554 -0.131 0.000 2.749 131 T HA 0.395 4.745 4.350 -0.000 0.000 0.295 131 T C -0.019 174.602 174.700 -0.132 0.000 0.936 131 T CA -0.028 62.001 62.100 -0.119 0.000 1.060 131 T CB 0.616 69.400 68.868 -0.141 0.000 0.904 131 T HN 0.831 nan 8.240 nan 0.000 0.500 132 Q N 1.846 121.579 119.800 -0.113 0.000 2.199 132 Q HA 0.345 4.685 4.340 -0.000 0.000 0.205 132 Q C 0.177 176.108 176.000 -0.114 0.000 1.001 132 Q CA -1.123 54.610 55.803 -0.116 0.000 1.019 132 Q CB 0.512 29.182 28.738 -0.112 0.000 1.132 132 Q HN 0.623 nan 8.270 nan 0.000 0.530 133 N N -0.069 118.587 118.700 -0.073 0.000 2.688 133 N HA -0.155 4.585 4.740 -0.000 0.000 0.258 133 N C -0.411 175.038 175.510 -0.103 0.000 1.016 133 N CA 0.741 53.768 53.050 -0.039 0.000 0.747 133 N CB -1.565 36.903 38.487 -0.032 0.000 0.895 133 N HN 0.766 nan 8.380 nan 0.000 0.543 134 G N -0.736 107.965 108.800 -0.165 0.000 2.491 134 G HA2 0.501 4.461 3.960 -0.000 0.000 0.242 134 G HA3 0.501 4.461 3.960 -0.000 0.000 0.242 134 G C 0.599 175.327 174.900 -0.287 0.000 1.266 134 G CA 0.339 45.186 45.100 -0.422 0.000 0.844 134 G HN 0.476 nan 8.290 nan 0.000 0.571 135 G N -1.274 107.335 108.800 -0.318 0.000 2.680 135 G HA2 0.607 4.567 3.960 -0.000 0.000 0.290 135 G HA3 0.607 4.567 3.960 -0.000 0.000 0.290 135 G C -1.195 173.670 174.900 -0.058 0.000 1.355 135 G CA -0.220 44.835 45.100 -0.074 0.000 0.903 135 G HN 0.946 nan 8.290 nan 0.000 0.474 136 S N -1.611 114.173 115.700 0.139 0.000 2.546 136 S HA 0.512 4.982 4.470 -0.000 0.000 0.274 136 S C 1.302 175.983 174.600 0.135 0.000 1.121 136 S CA 0.313 58.623 58.200 0.183 0.000 0.887 136 S CB 1.696 65.191 63.200 0.491 0.000 1.094 136 S HN 1.365 nan 8.310 nan 0.000 0.474 137 S N 2.653 118.402 115.700 0.082 0.000 2.481 137 S HA 0.048 4.518 4.470 -0.000 0.000 0.231 137 S C 1.548 176.177 174.600 0.047 0.000 0.996 137 S CA 0.748 58.973 58.200 0.041 0.000 0.942 137 S CB -0.363 62.840 63.200 0.006 0.000 0.768 137 S HN 0.937 nan 8.310 nan 0.000 0.520 138 A N -0.399 122.472 122.820 0.084 0.000 2.238 138 A HA 0.323 4.643 4.320 -0.000 0.000 0.208 138 A C 1.306 178.932 177.584 0.071 0.000 1.177 138 A CA 0.425 52.491 52.037 0.049 0.000 0.804 138 A CB -0.801 18.202 19.000 0.005 0.000 0.823 138 A HN 0.677 nan 8.150 nan 0.000 0.482 139 c N 1.392 120.054 118.600 0.103 0.000 3.246 139 c HA 0.318 4.888 4.570 -0.000 0.000 0.204 139 c C -0.167 173.954 174.090 0.052 0.000 1.879 139 c CA -1.143 55.220 56.329 0.056 0.000 1.318 139 c CB -1.195 41.356 42.510 0.068 0.000 2.288 139 c HN 0.318 nan 8.230 nan 0.000 0.530 140 K N 1.782 122.205 120.400 0.038 0.000 2.524 140 K HA -0.009 4.311 4.320 -0.000 0.000 0.279 140 K C 0.208 176.829 176.600 0.035 0.000 0.993 140 K CA 0.560 56.867 56.287 0.033 0.000 1.030 140 K CB 0.462 32.974 32.500 0.019 0.000 0.891 140 K HN 0.628 nan 8.250 nan 0.000 0.488 141 R N 1.518 122.040 120.500 0.037 0.000 2.564 141 R HA 0.245 4.585 4.340 -0.000 0.000 0.282 141 R C 0.363 176.682 176.300 0.031 0.000 1.573 141 R CA 0.482 56.605 56.100 0.039 0.000 1.588 141 R CB -0.017 30.309 30.300 0.044 0.000 1.154 141 R HN 0.916 nan 8.270 nan 0.000 0.606 142 G N 3.468 112.286 108.800 0.030 0.000 2.669 142 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.250 142 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.250 142 G C -1.771 173.139 174.900 0.017 0.000 1.247 142 G CA -0.117 44.997 45.100 0.023 0.000 0.958 142 G HN 0.487 nan 8.290 nan 0.000 0.559 143 P HA 0.507 nan 4.420 nan 0.000 0.238 143 P C 0.905 178.209 177.300 0.006 0.000 1.183 143 P CA 1.455 64.560 63.100 0.008 0.000 0.813 143 P CB 0.188 31.891 31.700 0.005 0.000 0.944 144 A N 0.570 123.395 122.820 0.008 0.000 2.296 144 A HA 0.305 4.625 4.320 -0.000 0.000 0.264 144 A C 0.188 177.780 177.584 0.014 0.000 1.097 144 A CA -0.304 51.736 52.037 0.006 0.000 0.811 144 A CB -0.222 18.781 19.000 0.005 0.000 1.072 144 A HN -0.008 nan 8.150 nan 0.000 0.495 145 N N 0.405 119.111 118.700 0.009 0.000 2.408 145 N HA 0.410 5.150 4.740 -0.000 0.000 0.257 145 N C 0.305 175.844 175.510 0.050 0.000 1.064 145 N CA 0.419 53.485 53.050 0.026 0.000 0.952 145 N CB 1.421 39.910 38.487 0.003 0.000 1.093 145 N HN 0.785 nan 8.380 nan 0.000 0.490 146 G N 0.426 109.275 108.800 0.082 0.000 2.702 146 G HA2 0.717 4.677 3.960 -0.000 0.000 0.254 146 G HA3 0.717 4.677 3.960 -0.000 0.000 0.254 146 G C -1.193 173.853 174.900 0.243 0.000 1.380 146 G CA -0.129 45.043 45.100 0.119 0.000 1.042 146 G HN 0.385 nan 8.290 nan 0.000 0.557 147 F N -2.421 117.521 119.950 -0.014 0.000 2.858 147 F HA 0.537 5.064 4.527 -0.000 0.000 0.319 147 F C -1.274 174.470 175.800 -0.094 0.000 1.166 147 F CA -1.971 56.002 58.000 -0.045 0.000 0.899 147 F CB 0.672 39.755 39.000 0.138 0.000 1.332 147 F HN 0.407 nan 8.300 nan 0.000 0.461 148 F N 2.520 122.113 119.950 -0.596 0.000 2.612 148 F HA 0.098 4.625 4.527 -0.000 0.000 0.389 148 F C 1.791 177.510 175.800 -0.134 0.000 1.055 148 F CA 0.984 58.748 58.000 -0.394 0.000 1.232 148 F CB 0.136 38.779 39.000 -0.594 0.000 1.044 148 F HN 0.493 nan 8.300 nan 0.000 0.560 149 S N 2.522 118.254 115.700 0.052 0.000 2.374 149 S HA -0.246 4.224 4.470 -0.000 0.000 0.227 149 S C 1.799 176.388 174.600 -0.019 0.000 1.037 149 S CA 1.077 59.292 58.200 0.024 0.000 1.024 149 S CB -0.177 63.011 63.200 -0.021 0.000 0.861 149 S HN 0.611 nan 8.310 nan 0.000 0.456 150 R N 1.116 121.561 120.500 -0.091 0.000 2.310 150 R HA 0.457 4.797 4.340 -0.000 0.000 0.202 150 R C 0.094 176.431 176.300 0.061 0.000 0.933 150 R CA -0.023 55.947 56.100 -0.216 0.000 1.054 150 R CB -0.864 29.178 30.300 -0.429 0.000 0.985 150 R HN 0.480 nan 8.270 nan 0.000 0.489 151 L N 0.839 122.163 121.223 0.168 0.000 2.334 151 L HA 0.398 4.738 4.340 -0.000 0.000 0.273 151 L C -0.084 177.023 176.870 0.395 0.000 1.013 151 L CA -0.962 54.056 54.840 0.297 0.000 0.816 151 L CB 1.586 43.826 42.059 0.302 0.000 1.278 151 L HN -0.152 nan 8.230 nan 0.000 0.431 152 N N 1.749 120.617 118.700 0.280 0.000 2.518 152 N HA 0.132 4.872 4.740 -0.000 0.000 0.254 152 N C -1.275 174.278 175.510 0.072 0.000 0.979 152 N CA -0.473 52.670 53.050 0.155 0.000 0.930 152 N CB 1.014 39.527 38.487 0.044 0.000 1.152 152 N HN 0.425 nan 8.380 nan 0.000 0.505 153 W N 6.896 128.072 121.300 -0.207 0.000 2.546 153 W HA 0.294 4.954 4.660 -0.000 0.000 0.323 153 W C -0.913 175.450 176.519 -0.260 0.000 1.272 153 W CA -0.852 56.276 57.345 -0.362 0.000 1.404 153 W CB -0.172 28.834 29.460 -0.756 0.000 1.411 153 W HN 0.390 nan 8.180 nan 0.000 0.480 154 L N 7.630 129.022 121.223 0.282 0.000 2.276 154 L HA 0.386 4.726 4.340 -0.000 0.000 0.286 154 L C 1.016 178.033 176.870 0.246 0.000 1.061 154 L CA -0.275 54.627 54.840 0.103 0.000 0.807 154 L CB 0.978 42.997 42.059 -0.067 0.000 1.177 154 L HN 0.317 nan 8.230 nan 0.000 0.429 155 T N -0.642 113.894 114.554 -0.030 0.000 2.718 155 T HA 0.448 4.798 4.350 -0.000 0.000 0.267 155 T C -0.261 174.371 174.700 -0.112 0.000 0.957 155 T CA -1.112 60.942 62.100 -0.077 0.000 1.025 155 T CB 1.411 70.099 68.868 -0.301 0.000 1.355 155 T HN 0.556 nan 8.240 nan 0.000 0.572 156 K N -0.213 120.154 120.400 -0.055 0.000 2.149 156 K HA 0.587 4.907 4.320 -0.000 0.000 0.245 156 K C -0.432 176.115 176.600 -0.088 0.000 1.024 156 K CA -0.678 55.592 56.287 -0.029 0.000 0.899 156 K CB 0.636 33.157 32.500 0.036 0.000 1.038 156 K HN 0.499 nan 8.250 nan 0.000 0.496 157 S N 0.491 116.155 115.700 -0.059 0.000 2.706 157 S HA 0.171 4.641 4.470 -0.000 0.000 0.270 157 S C -1.475 173.111 174.600 -0.023 0.000 1.163 157 S CA -0.517 57.652 58.200 -0.052 0.000 1.042 157 S CB 0.264 63.430 63.200 -0.056 0.000 1.079 157 S HN 0.784 nan 8.310 nan 0.000 0.474 158 E N 2.469 122.656 120.200 -0.021 0.000 2.257 158 E HA -0.140 4.210 4.350 -0.000 0.000 0.217 158 E C -0.138 176.464 176.600 0.003 0.000 1.248 158 E CA 0.777 57.172 56.400 -0.009 0.000 0.691 158 E CB -1.786 27.912 29.700 -0.004 0.000 1.185 158 E HN 0.863 nan 8.360 nan 0.000 0.377 159 S N -2.150 113.552 115.700 0.003 0.000 3.628 159 S HA -0.056 4.414 4.470 -0.000 0.000 0.373 159 S C -0.139 174.485 174.600 0.039 0.000 0.968 159 S CA 0.851 59.061 58.200 0.017 0.000 1.215 159 S CB -1.075 62.133 63.200 0.014 0.000 0.912 159 S HN 1.349 nan 8.310 nan 0.000 0.495 160 A N 0.611 123.465 122.820 0.057 0.000 2.590 160 A HA 0.537 4.857 4.320 -0.000 0.000 0.309 160 A C -1.317 176.352 177.584 0.143 0.000 1.039 160 A CA -0.655 51.439 52.037 0.095 0.000 0.824 160 A CB 0.659 19.700 19.000 0.068 0.000 1.247 160 A HN 0.693 nan 8.150 nan 0.000 0.394 161 Y N 3.804 124.141 120.300 0.061 0.000 2.402 161 Y HA 0.527 5.077 4.550 -0.000 0.000 0.332 161 Y C -2.389 173.563 175.900 0.086 0.000 0.960 161 Y CA -2.062 56.091 58.100 0.088 0.000 1.228 161 Y CB 1.373 39.913 38.460 0.134 0.000 1.120 161 Y HN 0.571 nan 8.280 nan 0.000 0.491 162 P HA -0.114 nan 4.420 nan 0.000 0.271 162 P C -0.548 176.925 177.300 0.288 0.000 1.233 162 P CA 0.037 63.256 63.100 0.199 0.000 0.795 162 P CB 0.636 32.396 31.700 0.100 0.000 0.936 163 V N 2.502 122.520 119.914 0.175 0.000 2.052 163 V HA 0.037 4.157 4.120 -0.000 0.000 0.281 163 V C 0.604 176.784 176.094 0.144 0.000 1.668 163 V CA 0.042 62.430 62.300 0.145 0.000 1.621 163 V CB -1.624 30.247 31.823 0.081 0.000 1.488 163 V HN 0.383 nan 8.190 nan 0.000 0.513 164 L N 2.543 123.900 121.223 0.223 0.000 2.667 164 L HA -0.067 4.273 4.340 -0.000 0.000 0.296 164 L C 0.742 177.700 176.870 0.147 0.000 1.252 164 L CA 1.190 56.164 54.840 0.224 0.000 0.891 164 L CB -0.183 42.102 42.059 0.376 0.000 1.141 164 L HN 0.613 nan 8.230 nan 0.000 0.501 165 N N 2.206 120.957 118.700 0.085 0.000 2.699 165 N HA 0.396 5.136 4.740 -0.000 0.000 0.271 165 N C -1.263 174.211 175.510 -0.061 0.000 1.216 165 N CA -0.468 52.590 53.050 0.014 0.000 0.844 165 N CB 1.373 39.857 38.487 -0.006 0.000 1.462 165 N HN 0.339 nan 8.380 nan 0.000 0.555 166 V N 0.299 120.152 119.914 -0.102 0.000 2.769 166 V HA 0.760 4.880 4.120 -0.000 0.000 0.312 166 V C -0.098 175.896 176.094 -0.166 0.000 1.058 166 V CA -0.193 61.980 62.300 -0.212 0.000 0.952 166 V CB 1.666 33.222 31.823 -0.445 0.000 1.019 166 V HN 0.366 nan 8.190 nan 0.000 0.445 167 T N 5.461 119.914 114.554 -0.168 0.000 2.841 167 T HA 0.715 5.065 4.350 -0.000 0.000 0.283 167 T C -0.667 173.959 174.700 -0.124 0.000 1.000 167 T CA -0.151 61.870 62.100 -0.132 0.000 0.977 167 T CB 1.358 70.162 68.868 -0.106 0.000 0.979 167 T HN 0.891 nan 8.240 nan 0.000 0.446 168 M N 4.618 124.155 119.600 -0.105 0.000 2.060 168 M HA 0.424 4.904 4.480 -0.000 0.000 0.275 168 M C -2.910 173.370 176.300 -0.033 0.000 0.919 168 M CA -2.266 53.002 55.300 -0.054 0.000 0.970 168 M CB 1.408 33.995 32.600 -0.021 0.000 1.670 168 M HN 0.166 nan 8.290 nan 0.000 0.440 169 P HA 0.264 nan 4.420 nan 0.000 0.272 169 P C -1.075 176.207 177.300 -0.031 0.000 1.223 169 P CA -0.150 62.929 63.100 -0.035 0.000 0.784 169 P CB 0.507 32.182 31.700 -0.042 0.000 0.923 170 N N 1.726 120.392 118.700 -0.057 0.000 2.817 170 N HA 0.154 4.894 4.740 -0.000 0.000 0.234 170 N C -0.100 175.323 175.510 -0.144 0.000 1.066 170 N CA -0.139 52.840 53.050 -0.118 0.000 0.926 170 N CB -0.766 37.654 38.487 -0.112 0.000 1.176 170 N HN 0.213 nan 8.380 nan 0.000 0.506 171 N N 0.839 119.452 118.700 -0.145 0.000 2.353 171 N HA 0.043 4.783 4.740 -0.000 0.000 0.185 171 N C -0.269 175.135 175.510 -0.177 0.000 1.098 171 N CA -0.141 52.833 53.050 -0.127 0.000 0.872 171 N CB 0.475 38.915 38.487 -0.078 0.000 0.970 171 N HN 0.522 nan 8.380 nan 0.000 0.467 172 D N 0.134 120.346 120.400 -0.313 0.000 2.289 172 D HA -0.040 4.600 4.640 -0.000 0.000 0.266 172 D C 0.963 177.019 176.300 -0.408 0.000 1.243 172 D CA 0.419 54.148 54.000 -0.453 0.000 1.019 172 D CB 0.193 40.364 40.800 -1.048 0.000 1.126 172 D HN 0.233 nan 8.370 nan 0.000 0.541 173 N N -1.223 117.225 118.700 -0.420 0.000 2.200 173 N HA 0.177 4.917 4.740 -0.000 0.000 0.224 173 N C -0.378 175.100 175.510 -0.054 0.000 1.179 173 N CA -0.496 52.463 53.050 -0.151 0.000 0.877 173 N CB -0.366 38.128 38.487 0.013 0.000 1.072 173 N HN 0.358 nan 8.380 nan 0.000 0.519 174 F N -2.180 117.755 119.950 -0.025 0.000 2.588 174 F HA 0.716 5.243 4.527 -0.000 0.000 0.314 174 F C -0.745 175.027 175.800 -0.047 0.000 1.069 174 F CA -1.767 56.220 58.000 -0.023 0.000 0.931 174 F CB 0.612 39.609 39.000 -0.006 0.000 1.260 174 F HN -0.248 nan 8.300 nan 0.000 0.465 175 D N 2.000 122.511 120.400 0.185 0.000 2.424 175 D HA 0.191 4.831 4.640 -0.000 0.000 0.244 175 D C -0.493 175.894 176.300 0.145 0.000 1.134 175 D CA 0.101 54.163 54.000 0.104 0.000 0.881 175 D CB 1.081 41.945 40.800 0.107 0.000 1.191 175 D HN 0.516 nan 8.370 nan 0.000 0.445 176 K N 1.241 121.648 120.400 0.011 0.000 2.138 176 K HA 0.461 4.781 4.320 -0.000 0.000 0.263 176 K C -0.506 176.140 176.600 0.076 0.000 0.965 176 K CA -0.990 55.237 56.287 -0.101 0.000 0.868 176 K CB 1.720 33.892 32.500 -0.546 0.000 1.083 176 K HN 0.165 nan 8.250 nan 0.000 0.443 177 L N 3.838 125.144 121.223 0.139 0.000 2.337 177 L HA 0.329 4.669 4.340 -0.000 0.000 0.269 177 L C -1.650 175.422 176.870 0.336 0.000 1.018 177 L CA -0.310 54.681 54.840 0.252 0.000 0.876 177 L CB 0.082 42.257 42.059 0.193 0.000 1.236 177 L HN 0.441 nan 8.230 nan 0.000 0.436 178 Y N 5.335 125.902 120.300 0.444 0.000 2.308 178 Y HA 0.531 5.081 4.550 -0.000 0.000 0.329 178 Y C 0.320 176.524 175.900 0.507 0.000 1.111 178 Y CA -0.389 58.026 58.100 0.526 0.000 1.179 178 Y CB 1.481 40.241 38.460 0.500 0.000 1.201 178 Y HN 0.530 nan 8.280 nan 0.000 0.483 179 I N 4.570 125.527 120.570 0.645 0.000 2.468 179 I HA 0.436 4.606 4.170 -0.000 0.000 0.285 179 I C -1.391 174.961 176.117 0.392 0.000 1.039 179 I CA -0.528 60.987 61.300 0.358 0.000 1.074 179 I CB 0.991 39.077 38.000 0.143 0.000 1.228 179 I HN 0.776 nan 8.210 nan 0.000 0.436 180 W N 5.510 126.975 121.300 0.274 0.000 3.518 180 W HA 0.938 5.598 4.660 -0.000 0.000 0.331 180 W C -0.645 175.987 176.519 0.189 0.000 1.205 180 W CA -1.083 56.386 57.345 0.207 0.000 0.956 180 W CB 0.415 29.988 29.460 0.189 0.000 1.645 180 W HN 0.737 nan 8.180 nan 0.000 0.615 181 G N -0.403 108.711 108.800 0.523 0.000 2.550 181 G HA2 0.513 4.473 3.960 -0.000 0.000 0.293 181 G HA3 0.513 4.473 3.960 -0.000 0.000 0.293 181 G C -2.134 172.981 174.900 0.357 0.000 1.402 181 G CA -0.445 44.868 45.100 0.354 0.000 0.784 181 G HN 1.058 nan 8.290 nan 0.000 0.482 182 V N -0.469 119.576 119.914 0.218 0.000 2.760 182 V HA 0.696 4.816 4.120 -0.000 0.000 0.309 182 V C -0.804 175.194 176.094 -0.160 0.000 1.077 182 V CA -0.843 61.461 62.300 0.006 0.000 0.910 182 V CB 1.516 33.309 31.823 -0.050 0.000 1.008 182 V HN 1.084 nan 8.190 nan 0.000 0.424 183 H N 6.170 125.050 119.070 -0.316 0.000 2.548 183 H HA 0.445 5.001 4.556 -0.000 0.000 0.331 183 H C -1.088 174.050 175.328 -0.316 0.000 1.093 183 H CA -0.508 55.375 56.048 -0.276 0.000 1.367 183 H CB 0.947 30.578 29.762 -0.219 0.000 1.455 183 H HN 0.831 nan 8.280 nan 0.000 0.519 184 H N 6.237 125.049 119.070 -0.431 0.000 2.661 184 H HA 0.211 4.767 4.556 -0.000 0.000 0.290 184 H C -2.300 172.739 175.328 -0.481 0.000 1.082 184 H CA -1.861 53.984 56.048 -0.338 0.000 1.234 184 H CB 1.091 30.801 29.762 -0.087 0.000 1.387 184 H HN 0.522 nan 8.280 nan 0.000 0.476 185 P HA -0.099 nan 4.420 nan 0.000 0.267 185 P C 1.049 178.403 177.300 0.089 0.000 1.201 185 P CA 0.325 63.420 63.100 -0.008 0.000 0.775 185 P CB 0.918 32.700 31.700 0.136 0.000 0.854 186 S N 0.213 116.008 115.700 0.158 0.000 2.446 186 S HA 0.040 4.510 4.470 -0.000 0.000 0.225 186 S C 0.731 175.405 174.600 0.124 0.000 1.016 186 S CA 1.005 59.293 58.200 0.147 0.000 0.943 186 S CB -0.697 62.606 63.200 0.171 0.000 0.786 186 S HN 0.638 nan 8.310 nan 0.000 0.508 187 T N -1.845 112.784 114.554 0.125 0.000 2.841 187 T HA 0.489 4.839 4.350 -0.000 0.000 0.296 187 T C 0.160 174.920 174.700 0.100 0.000 1.166 187 T CA -0.872 61.289 62.100 0.103 0.000 1.007 187 T CB 1.167 70.094 68.868 0.098 0.000 1.253 187 T HN -0.073 nan 8.240 nan 0.000 0.511 188 N N 0.285 119.034 118.700 0.081 0.000 2.106 188 N HA -0.104 4.636 4.740 -0.000 0.000 0.188 188 N C 1.783 177.341 175.510 0.081 0.000 1.029 188 N CA 1.383 54.479 53.050 0.076 0.000 0.848 188 N CB -0.435 38.087 38.487 0.058 0.000 1.007 188 N HN 0.616 nan 8.380 nan 0.000 0.423 189 Q N 1.053 120.896 119.800 0.071 0.000 2.152 189 Q HA -0.132 4.208 4.340 -0.000 0.000 0.206 189 Q C 1.888 177.931 176.000 0.070 0.000 0.985 189 Q CA 1.290 57.131 55.803 0.062 0.000 0.863 189 Q CB -0.147 28.623 28.738 0.055 0.000 0.904 189 Q HN 0.486 nan 8.270 nan 0.000 0.422 190 E N -0.392 119.865 120.200 0.095 0.000 2.072 190 E HA -0.256 4.094 4.350 -0.000 0.000 0.191 190 E C 1.898 178.587 176.600 0.148 0.000 0.985 190 E CA 0.923 57.392 56.400 0.115 0.000 0.801 190 E CB 0.102 29.901 29.700 0.164 0.000 0.750 190 E HN 0.250 nan 8.360 nan 0.000 0.452 191 Q N 0.493 120.403 119.800 0.183 0.000 1.927 191 Q HA -0.211 4.129 4.340 -0.000 0.000 0.210 191 Q C 2.183 178.311 176.000 0.213 0.000 1.001 191 Q CA 3.448 59.406 55.803 0.258 0.000 0.862 191 Q CB -1.000 27.840 28.738 0.171 0.000 0.934 191 Q HN 0.398 nan 8.270 nan 0.000 0.420 192 T N -0.679 113.951 114.554 0.128 0.000 2.653 192 T HA -0.255 4.095 4.350 -0.000 0.000 0.268 192 T C 1.791 176.524 174.700 0.056 0.000 1.035 192 T CA 1.642 63.796 62.100 0.091 0.000 1.154 192 T CB -0.921 67.984 68.868 0.063 0.000 0.862 192 T HN 0.403 nan 8.240 nan 0.000 0.441 193 N N 0.828 119.548 118.700 0.033 0.000 2.348 193 N HA -0.054 4.686 4.740 -0.000 0.000 0.185 193 N C 1.525 176.984 175.510 -0.086 0.000 1.019 193 N CA 0.912 53.954 53.050 -0.014 0.000 0.880 193 N CB -0.290 38.191 38.487 -0.010 0.000 0.965 193 N HN 0.388 nan 8.380 nan 0.000 0.437 194 L N -1.303 119.827 121.223 -0.154 0.000 2.425 194 L HA 0.129 4.469 4.340 -0.000 0.000 0.215 194 L C 0.666 177.181 176.870 -0.591 0.000 1.065 194 L CA 0.754 55.314 54.840 -0.467 0.000 0.842 194 L CB 0.001 41.611 42.059 -0.748 0.000 1.033 194 L HN 0.080 nan 8.230 nan 0.000 0.474 195 Y N -3.033 117.332 120.300 0.108 0.000 2.527 195 Y HA 0.378 4.928 4.550 -0.000 0.000 0.247 195 Y C 1.452 177.387 175.900 0.059 0.000 1.138 195 Y CA -0.084 58.064 58.100 0.080 0.000 1.228 195 Y CB 0.444 38.779 38.460 -0.208 0.000 1.252 195 Y HN -0.198 nan 8.280 nan 0.000 0.531 196 V N -1.982 118.022 119.914 0.150 0.000 0.489 196 V HA -0.469 3.651 4.120 -0.000 0.000 0.092 196 V C 0.702 176.852 176.094 0.094 0.000 2.367 196 V CA 1.839 64.207 62.300 0.112 0.000 3.630 196 V CB -1.255 30.647 31.823 0.132 0.000 0.914 196 V HN 0.341 nan 8.190 nan 0.000 0.957 197 Q N -0.241 119.608 119.800 0.083 0.000 2.395 197 Q HA 0.600 4.940 4.340 -0.000 0.000 0.271 197 Q C 1.026 177.053 176.000 0.046 0.000 1.026 197 Q CA 0.933 56.760 55.803 0.040 0.000 0.900 197 Q CB 0.755 29.485 28.738 -0.013 0.000 1.266 197 Q HN 0.694 nan 8.270 nan 0.000 0.430 198 A N 1.453 124.292 122.820 0.032 0.000 2.123 198 A HA 0.092 4.412 4.320 -0.000 0.000 0.214 198 A C 0.639 178.234 177.584 0.018 0.000 1.152 198 A CA 0.723 52.781 52.037 0.035 0.000 0.728 198 A CB 0.426 19.443 19.000 0.029 0.000 0.814 198 A HN 0.412 nan 8.150 nan 0.000 0.464 199 S N -0.625 115.071 115.700 -0.007 0.000 2.775 199 S HA 0.540 5.010 4.470 -0.000 0.000 0.277 199 S C 0.226 174.781 174.600 -0.075 0.000 1.156 199 S CA -0.098 58.084 58.200 -0.031 0.000 1.081 199 S CB 0.330 63.519 63.200 -0.019 0.000 1.054 199 S HN 0.651 nan 8.310 nan 0.000 0.482 200 G N 2.484 111.206 108.800 -0.129 0.000 2.621 200 G HA2 0.663 4.623 3.960 -0.000 0.000 0.271 200 G HA3 0.663 4.623 3.960 -0.000 0.000 0.271 200 G C -0.500 174.300 174.900 -0.168 0.000 1.236 200 G CA -0.555 44.416 45.100 -0.215 0.000 0.958 200 G HN 0.812 nan 8.290 nan 0.000 0.512 201 R N -1.889 118.498 120.500 -0.188 0.000 2.644 201 R HA 0.454 4.794 4.340 -0.000 0.000 0.257 201 R C -2.371 173.842 176.300 -0.145 0.000 1.082 201 R CA -0.520 55.497 56.100 -0.138 0.000 0.927 201 R CB 1.791 32.033 30.300 -0.097 0.000 1.258 201 R HN 0.482 nan 8.270 nan 0.000 0.459 202 V N 2.895 122.723 119.914 -0.143 0.000 2.569 202 V HA 0.496 4.616 4.120 -0.000 0.000 0.301 202 V C -1.007 174.951 176.094 -0.227 0.000 1.044 202 V CA -0.496 61.696 62.300 -0.180 0.000 0.874 202 V CB 2.309 34.034 31.823 -0.164 0.000 1.002 202 V HN 0.863 nan 8.190 nan 0.000 0.424 203 T N 4.208 118.609 114.554 -0.256 0.000 2.890 203 T HA 0.550 4.900 4.350 -0.000 0.000 0.295 203 T C -0.640 173.855 174.700 -0.343 0.000 0.993 203 T CA -0.469 61.482 62.100 -0.249 0.000 0.979 203 T CB 1.638 70.418 68.868 -0.145 0.000 0.967 203 T HN 0.272 nan 8.240 nan 0.000 0.441 204 V N 4.085 123.737 119.914 -0.436 0.000 2.326 204 V HA 0.590 4.710 4.120 -0.000 0.000 0.281 204 V C 0.207 176.190 176.094 -0.184 0.000 1.015 204 V CA -0.591 61.444 62.300 -0.442 0.000 0.823 204 V CB 1.087 32.373 31.823 -0.895 0.000 1.009 204 V HN 1.069 nan 8.190 nan 0.000 0.436 205 S N 3.368 118.983 115.700 -0.143 0.000 2.759 205 S HA 0.983 5.453 4.470 -0.000 0.000 0.310 205 S C -0.118 174.444 174.600 -0.063 0.000 1.123 205 S CA -0.305 57.850 58.200 -0.075 0.000 0.959 205 S CB 2.484 65.643 63.200 -0.068 0.000 1.172 205 S HN 0.881 nan 8.310 nan 0.000 0.539 206 T N -2.549 111.983 114.554 -0.035 0.000 2.731 206 T HA 0.489 4.839 4.350 -0.000 0.000 0.300 206 T C 0.150 174.838 174.700 -0.020 0.000 1.283 206 T CA -1.084 61.000 62.100 -0.027 0.000 1.005 206 T CB 1.119 69.987 68.868 0.000 0.000 1.420 206 T HN 0.495 nan 8.240 nan 0.000 0.503 207 R N -0.486 120.004 120.500 -0.016 0.000 2.280 207 R HA 0.054 4.394 4.340 -0.000 0.000 0.207 207 R C 2.434 178.731 176.300 -0.005 0.000 1.043 207 R CA 0.557 56.649 56.100 -0.014 0.000 1.006 207 R CB -0.056 30.236 30.300 -0.015 0.000 0.885 207 R HN 0.450 nan 8.270 nan 0.000 0.467 208 R N 0.309 120.811 120.500 0.003 0.000 2.195 208 R HA 0.090 4.430 4.340 -0.000 0.000 0.197 208 R C 0.887 177.195 176.300 0.013 0.000 0.990 208 R CA 1.010 57.117 56.100 0.011 0.000 1.048 208 R CB 0.374 30.687 30.300 0.021 0.000 0.997 208 R HN 0.416 nan 8.270 nan 0.000 0.502 209 S N -0.865 114.843 115.700 0.014 0.000 2.851 209 S HA 0.571 5.041 4.470 -0.000 0.000 0.317 209 S C -1.195 173.406 174.600 0.003 0.000 1.144 209 S CA -0.633 57.575 58.200 0.013 0.000 0.862 209 S CB 1.939 65.155 63.200 0.027 0.000 1.259 209 S HN 0.297 nan 8.310 nan 0.000 0.564 210 Q N 0.917 120.719 119.800 0.004 0.000 2.857 210 Q HA 0.171 4.511 4.340 -0.000 0.000 0.214 210 Q C -2.434 173.566 176.000 -0.001 0.000 0.912 210 Q CA -0.258 55.540 55.803 -0.009 0.000 1.183 210 Q CB 1.083 29.809 28.738 -0.020 0.000 1.689 210 Q HN 0.954 nan 8.270 nan 0.000 0.565 211 Q N 1.833 121.641 119.800 0.012 0.000 2.290 211 Q HA 0.551 4.891 4.340 -0.000 0.000 0.269 211 Q C -1.232 174.767 176.000 -0.003 0.000 1.016 211 Q CA -0.730 55.090 55.803 0.027 0.000 0.754 211 Q CB 2.372 31.164 28.738 0.090 0.000 1.247 211 Q HN 0.493 nan 8.270 nan 0.000 0.451 212 T N 4.215 118.748 114.554 -0.035 0.000 2.779 212 T HA 0.550 4.900 4.350 -0.000 0.000 0.280 212 T C -0.466 174.190 174.700 -0.073 0.000 0.987 212 T CA -0.519 61.540 62.100 -0.068 0.000 0.966 212 T CB 0.446 69.276 68.868 -0.063 0.000 0.933 212 T HN 0.565 nan 8.240 nan 0.000 0.442 213 I N 5.613 126.120 120.570 -0.104 0.000 2.493 213 I HA 0.523 4.693 4.170 -0.000 0.000 0.298 213 I C 0.033 176.104 176.117 -0.075 0.000 0.998 213 I CA -1.333 59.897 61.300 -0.117 0.000 1.137 213 I CB 1.721 39.565 38.000 -0.260 0.000 1.310 213 I HN 0.697 nan 8.210 nan 0.000 0.445 214 I N 6.145 126.699 120.570 -0.026 0.000 2.418 214 I HA 0.307 4.477 4.170 -0.000 0.000 0.287 214 I C -2.209 173.927 176.117 0.031 0.000 1.008 214 I CA -1.824 59.463 61.300 -0.022 0.000 1.104 214 I CB 2.430 40.422 38.000 -0.012 0.000 1.264 214 I HN 0.240 nan 8.210 nan 0.000 0.438 215 P HA 0.036 nan 4.420 nan 0.000 0.269 215 P C -1.195 176.197 177.300 0.154 0.000 1.211 215 P CA -0.031 63.066 63.100 -0.006 0.000 0.781 215 P CB 0.404 32.009 31.700 -0.158 0.000 0.877 216 N N 1.494 120.407 118.700 0.355 0.000 2.533 216 N HA 0.278 5.018 4.740 -0.000 0.000 0.289 216 N C -1.001 174.584 175.510 0.125 0.000 1.103 216 N CA -0.355 52.791 53.050 0.160 0.000 0.877 216 N CB 0.999 39.516 38.487 0.050 0.000 1.419 216 N HN 0.143 nan 8.380 nan 0.000 0.517 217 I N 1.329 121.943 120.570 0.074 0.000 2.472 217 I HA 0.644 4.814 4.170 -0.000 0.000 0.290 217 I C 1.207 177.356 176.117 0.053 0.000 1.016 217 I CA 0.201 61.541 61.300 0.067 0.000 1.348 217 I CB 1.132 39.170 38.000 0.064 0.000 1.417 217 I HN 0.639 nan 8.210 nan 0.000 0.521 218 G N 2.756 111.593 108.800 0.062 0.000 2.316 218 G HA2 0.394 4.354 3.960 -0.000 0.000 0.296 218 G HA3 0.394 4.354 3.960 -0.000 0.000 0.296 218 G C -1.682 173.263 174.900 0.075 0.000 1.399 218 G CA -0.772 44.361 45.100 0.055 0.000 0.833 218 G HN 0.451 nan 8.290 nan 0.000 0.565 219 S N -0.074 115.671 115.700 0.076 0.000 2.462 219 S HA 0.733 5.203 4.470 -0.000 0.000 0.294 219 S C 0.176 174.832 174.600 0.094 0.000 1.144 219 S CA -0.607 57.657 58.200 0.105 0.000 1.088 219 S CB 1.276 64.541 63.200 0.108 0.000 1.009 219 S HN 0.605 nan 8.310 nan 0.000 0.484 220 R N 1.633 122.206 120.500 0.123 0.000 2.892 220 R HA 0.539 4.879 4.340 -0.000 0.000 0.265 220 R C -2.978 173.415 176.300 0.156 0.000 1.025 220 R CA -2.373 53.788 56.100 0.101 0.000 0.982 220 R CB 0.309 30.655 30.300 0.076 0.000 1.185 220 R HN 0.320 nan 8.270 nan 0.000 0.484 221 P HA -0.065 nan 4.420 nan 0.000 0.265 221 P C -0.803 176.650 177.300 0.255 0.000 1.193 221 P CA -0.073 63.114 63.100 0.145 0.000 0.765 221 P CB 0.338 32.079 31.700 0.068 0.000 0.823 222 W N 2.634 123.932 121.300 -0.004 0.000 2.209 222 W HA 0.210 4.870 4.660 0.000 0.000 0.344 222 W C -0.150 176.354 176.519 -0.025 0.000 1.285 222 W CA 0.447 57.788 57.345 -0.007 0.000 1.267 222 W CB -0.163 29.296 29.460 -0.001 0.000 1.167 222 W HN 0.002 nan 8.180 nan 0.000 0.574 223 V N 5.222 125.201 119.914 0.107 0.000 2.498 223 V HA 0.277 4.397 4.120 -0.000 0.000 0.283 223 V C 0.041 176.109 176.094 -0.043 0.000 1.015 223 V CA -1.486 60.827 62.300 0.022 0.000 0.867 223 V CB 1.167 32.972 31.823 -0.030 0.000 1.025 223 V HN 0.641 nan 8.190 nan 0.000 0.441 224 R N 3.112 123.612 120.500 0.001 0.000 3.531 224 R HA -0.223 4.117 4.340 -0.000 0.000 0.280 224 R C 1.269 177.520 176.300 -0.082 0.000 1.130 224 R CA 0.737 56.821 56.100 -0.027 0.000 0.757 224 R CB -1.717 28.556 30.300 -0.044 0.000 1.218 224 R HN 1.661 nan 8.270 nan 0.000 0.454 225 G N -1.040 107.722 108.800 -0.064 0.000 2.245 225 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.264 225 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.264 225 G C 0.051 174.378 174.900 -0.954 0.000 0.985 225 G CA 0.638 45.489 45.100 -0.415 0.000 0.625 225 G HN 0.337 nan 8.290 nan 0.000 0.536 226 Q N 0.015 119.506 119.800 -0.515 0.000 2.274 226 Q HA 0.430 4.770 4.340 -0.000 0.000 0.256 226 Q C -1.914 173.905 176.000 -0.302 0.000 0.927 226 Q CA -1.688 53.858 55.803 -0.429 0.000 0.939 226 Q CB 1.984 30.523 28.738 -0.332 0.000 1.201 226 Q HN 0.226 nan 8.270 nan 0.000 0.426 227 P HA 0.054 nan 4.420 nan 0.000 0.245 227 P C 0.366 177.745 177.300 0.133 0.000 1.199 227 P CA 0.362 63.506 63.100 0.073 0.000 0.807 227 P CB 0.556 32.363 31.700 0.178 0.000 1.002 228 G N 0.086 109.008 108.800 0.204 0.000 2.557 228 G HA2 0.555 4.515 3.960 -0.000 0.000 0.292 228 G HA3 0.555 4.515 3.960 -0.000 0.000 0.292 228 G C -0.299 174.824 174.900 0.373 0.000 1.237 228 G CA -0.352 44.948 45.100 0.333 0.000 0.978 228 G HN -0.124 nan 8.290 nan 0.000 0.498 229 R N -1.182 119.599 120.500 0.469 0.000 2.734 229 R HA 0.342 4.682 4.340 -0.000 0.000 0.271 229 R C -1.509 175.141 176.300 0.583 0.000 1.021 229 R CA -0.823 55.587 56.100 0.517 0.000 0.893 229 R CB 1.859 32.327 30.300 0.280 0.000 1.244 229 R HN 0.327 nan 8.270 nan 0.000 0.464 230 I N 1.532 122.424 120.570 0.537 0.000 2.382 230 I HA 0.245 4.415 4.170 -0.000 0.000 0.286 230 I C 0.021 176.326 176.117 0.312 0.000 1.002 230 I CA -0.452 61.066 61.300 0.363 0.000 1.135 230 I CB 1.671 39.843 38.000 0.286 0.000 1.288 230 I HN 0.368 nan 8.210 nan 0.000 0.448 231 S N 7.035 122.931 115.700 0.328 0.000 2.489 231 S HA 0.550 5.020 4.470 -0.000 0.000 0.277 231 S C 0.069 174.751 174.600 0.137 0.000 1.230 231 S CA -0.365 57.996 58.200 0.268 0.000 1.053 231 S CB 1.116 64.649 63.200 0.555 0.000 0.955 231 S HN 0.364 nan 8.310 nan 0.000 0.488 232 I N 3.737 124.198 120.570 -0.182 0.000 2.377 232 I HA 0.429 4.599 4.170 -0.000 0.000 0.293 232 I C -1.156 174.563 176.117 -0.664 0.000 0.987 232 I CA -0.590 60.557 61.300 -0.255 0.000 1.185 232 I CB 1.061 38.954 38.000 -0.178 0.000 1.341 232 I HN 0.573 nan 8.210 nan 0.000 0.455 233 Y N 4.440 124.385 120.300 -0.593 0.000 2.602 233 Y HA 0.568 5.118 4.550 -0.000 0.000 0.342 233 Y C -0.467 174.962 175.900 -0.786 0.000 1.029 233 Y CA -0.973 56.630 58.100 -0.829 0.000 1.080 233 Y CB 1.466 39.079 38.460 -1.412 0.000 1.284 233 Y HN 0.587 nan 8.280 nan 0.000 0.485 234 W N -0.962 120.095 121.300 -0.405 0.000 3.031 234 W HA 0.880 5.540 4.660 -0.000 0.000 0.337 234 W C -1.983 174.606 176.519 0.117 0.000 1.187 234 W CA -1.095 56.156 57.345 -0.157 0.000 1.166 234 W CB 1.450 30.848 29.460 -0.104 0.000 1.437 234 W HN 0.418 nan 8.180 nan 0.000 0.551 235 T N 2.746 117.613 114.554 0.521 0.000 2.956 235 T HA 0.504 4.854 4.350 -0.000 0.000 0.312 235 T C -1.593 173.413 174.700 0.511 0.000 1.151 235 T CA -0.516 61.848 62.100 0.440 0.000 1.024 235 T CB 1.533 70.678 68.868 0.462 0.000 1.140 235 T HN 0.319 nan 8.240 nan 0.000 0.473 236 I N 2.718 123.520 120.570 0.386 0.000 2.354 236 I HA 0.396 4.566 4.170 -0.000 0.000 0.286 236 I C -0.208 176.055 176.117 0.243 0.000 1.007 236 I CA -0.591 60.901 61.300 0.320 0.000 1.167 236 I CB 1.427 39.584 38.000 0.261 0.000 1.320 236 I HN 0.367 nan 8.210 nan 0.000 0.458 237 V N 6.827 126.897 119.914 0.260 0.000 2.481 237 V HA 0.398 4.518 4.120 -0.000 0.000 0.286 237 V C 0.420 176.566 176.094 0.086 0.000 1.042 237 V CA -0.949 61.453 62.300 0.170 0.000 0.928 237 V CB 1.169 33.125 31.823 0.221 0.000 0.986 237 V HN 0.557 nan 8.190 nan 0.000 0.462 238 K N 4.562 124.990 120.400 0.047 0.000 2.098 238 K HA 0.416 4.736 4.320 -0.000 0.000 0.261 238 K C -2.636 173.945 176.600 -0.031 0.000 0.987 238 K CA -1.803 54.492 56.287 0.014 0.000 0.916 238 K CB 1.030 33.543 32.500 0.022 0.000 1.039 238 K HN 0.358 nan 8.250 nan 0.000 0.455 239 P HA -0.091 nan 4.420 nan 0.000 0.261 239 P C 0.487 177.748 177.300 -0.064 0.000 1.183 239 P CA 1.130 64.172 63.100 -0.097 0.000 0.761 239 P CB 0.380 32.023 31.700 -0.095 0.000 0.785 240 G N 1.757 110.515 108.800 -0.071 0.000 2.194 240 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.236 240 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.236 240 G C 0.254 175.130 174.900 -0.040 0.000 0.987 240 G CA -0.070 45.000 45.100 -0.050 0.000 0.635 240 G HN 0.557 nan 8.290 nan 0.000 0.520 241 D N -0.582 119.796 120.400 -0.037 0.000 2.529 241 D HA 0.712 5.352 4.640 -0.000 0.000 0.273 241 D C -0.142 176.139 176.300 -0.032 0.000 1.197 241 D CA 0.286 54.271 54.000 -0.026 0.000 1.070 241 D CB 1.976 42.770 40.800 -0.009 0.000 1.134 241 D HN 0.630 nan 8.370 nan 0.000 0.590 242 V N 1.291 121.186 119.914 -0.033 0.000 3.048 242 V HA 0.427 4.547 4.120 -0.000 0.000 0.303 242 V C -1.520 174.532 176.094 -0.069 0.000 1.214 242 V CA -0.784 61.488 62.300 -0.047 0.000 0.984 242 V CB 2.025 33.816 31.823 -0.053 0.000 1.054 242 V HN 0.426 nan 8.190 nan 0.000 0.430 243 L N 6.107 127.262 121.223 -0.115 0.000 2.334 243 L HA 0.846 5.186 4.340 -0.000 0.000 0.277 243 L C -0.829 175.936 176.870 -0.176 0.000 1.075 243 L CA 0.228 54.949 54.840 -0.199 0.000 0.804 243 L CB 1.723 43.514 42.059 -0.446 0.000 1.174 243 L HN 0.559 nan 8.230 nan 0.000 0.438 244 V N 6.149 125.960 119.914 -0.171 0.000 2.623 244 V HA 0.455 4.575 4.120 -0.000 0.000 0.304 244 V C -0.451 175.545 176.094 -0.163 0.000 1.054 244 V CA -0.415 61.799 62.300 -0.143 0.000 0.882 244 V CB 1.838 33.595 31.823 -0.109 0.000 1.002 244 V HN 0.591 nan 8.190 nan 0.000 0.424 245 I N 4.793 125.289 120.570 -0.124 0.000 2.390 245 I HA 0.414 4.584 4.170 -0.000 0.000 0.283 245 I C -0.326 175.773 176.117 -0.030 0.000 1.016 245 I CA -0.234 61.003 61.300 -0.105 0.000 1.151 245 I CB 1.322 39.334 38.000 0.021 0.000 1.293 245 I HN 0.538 nan 8.210 nan 0.000 0.458 246 N N 5.269 123.924 118.700 -0.075 0.000 2.476 246 N HA 0.405 5.145 4.740 -0.000 0.000 0.257 246 N C -1.434 174.057 175.510 -0.032 0.000 0.970 246 N CA 0.122 53.154 53.050 -0.030 0.000 0.938 246 N CB 1.828 40.285 38.487 -0.051 0.000 1.144 246 N HN 0.580 nan 8.380 nan 0.000 0.500 247 S N 2.573 118.296 115.700 0.039 0.000 2.537 247 S HA 0.338 4.808 4.470 -0.000 0.000 0.271 247 S C -0.688 173.973 174.600 0.101 0.000 1.148 247 S CA -0.833 57.381 58.200 0.024 0.000 0.868 247 S CB 0.418 63.622 63.200 0.006 0.000 1.115 247 S HN 0.718 nan 8.310 nan 0.000 0.461 248 N N 1.831 120.528 118.700 -0.006 0.000 2.416 248 N HA 0.540 5.280 4.740 -0.000 0.000 0.267 248 N C 0.106 175.371 175.510 -0.408 0.000 1.294 248 N CA -0.430 52.615 53.050 -0.008 0.000 0.891 248 N CB 0.984 39.474 38.487 0.005 0.000 1.238 248 N HN 0.917 nan 8.380 nan 0.000 0.508 249 G N 0.519 108.920 108.800 -0.665 0.000 2.352 249 G HA2 0.086 4.046 3.960 -0.000 0.000 0.303 249 G HA3 0.086 4.046 3.960 -0.000 0.000 0.303 249 G C -0.671 173.776 174.900 -0.754 0.000 1.593 249 G CA -0.749 43.729 45.100 -1.037 0.000 0.963 249 G HN 0.182 nan 8.290 nan 0.000 0.685 250 N N -2.491 115.451 118.700 -1.263 0.000 2.753 250 N HA -0.195 4.545 4.740 -0.000 0.000 0.251 250 N C 0.194 175.529 175.510 -0.293 0.000 1.097 250 N CA 1.267 53.707 53.050 -1.018 0.000 0.786 250 N CB -0.938 37.087 38.487 -0.771 0.000 1.137 250 N HN 1.123 nan 8.380 nan 0.000 0.566 251 L N 0.415 121.596 121.223 -0.071 0.000 2.305 251 L HA 0.519 4.859 4.340 -0.000 0.000 0.281 251 L C -0.300 176.580 176.870 0.016 0.000 1.085 251 L CA -0.418 54.421 54.840 -0.001 0.000 0.813 251 L CB 0.573 42.642 42.059 0.017 0.000 1.157 251 L HN 0.086 nan 8.230 nan 0.000 0.436 252 I N 6.017 126.597 120.570 0.017 0.000 2.412 252 I HA 0.464 4.634 4.170 -0.000 0.000 0.279 252 I C 0.495 176.673 176.117 0.102 0.000 1.063 252 I CA -0.043 61.260 61.300 0.005 0.000 1.193 252 I CB 0.666 38.675 38.000 0.015 0.000 1.370 252 I HN 0.794 nan 8.210 nan 0.000 0.479 253 A N 7.935 130.725 122.820 -0.050 0.000 2.406 253 A HA 0.665 4.985 4.320 -0.000 0.000 0.243 253 A C -2.412 175.304 177.584 0.220 0.000 1.082 253 A CA -0.848 51.163 52.037 -0.043 0.000 0.786 253 A CB -0.339 18.250 19.000 -0.685 0.000 1.029 253 A HN 0.393 nan 8.150 nan 0.000 0.495 254 P HA 0.425 nan 4.420 nan 0.000 0.286 254 P C 0.017 177.656 177.300 0.564 0.000 1.261 254 P CA -0.481 62.942 63.100 0.537 0.000 0.821 254 P CB 1.035 33.137 31.700 0.670 0.000 1.013 255 R N 0.996 121.847 120.500 0.585 0.000 2.237 255 R HA 0.339 4.678 4.340 -0.000 0.000 0.195 255 R C 1.171 177.776 176.300 0.508 0.000 0.956 255 R CA 0.643 57.082 56.100 0.564 0.000 1.029 255 R CB 0.136 30.741 30.300 0.509 0.000 0.972 255 R HN 0.678 nan 8.270 nan 0.000 0.493 256 G N -0.474 108.626 108.800 0.500 0.000 2.947 256 G HA2 0.209 4.169 3.960 -0.000 0.000 0.115 256 G HA3 0.209 4.169 3.960 -0.000 0.000 0.115 256 G C -1.712 173.154 174.900 -0.058 0.000 1.214 256 G CA -0.212 44.860 45.100 -0.046 0.000 1.324 256 G HN 0.181 nan 8.290 nan 0.000 0.645 257 Y N -1.348 118.525 120.300 -0.711 0.000 2.641 257 Y HA 0.787 5.337 4.550 -0.000 0.000 0.333 257 Y C -2.058 173.587 175.900 -0.426 0.000 1.174 257 Y CA -2.361 55.459 58.100 -0.467 0.000 1.057 257 Y CB 0.634 38.624 38.460 -0.782 0.000 1.322 257 Y HN 0.434 nan 8.280 nan 0.000 0.457 258 F N 1.107 121.148 119.950 0.152 0.000 2.422 258 F HA 0.601 5.128 4.527 -0.000 0.000 0.333 258 F C 0.362 176.298 175.800 0.227 0.000 1.095 258 F CA -0.956 57.133 58.000 0.148 0.000 1.038 258 F CB 1.873 40.972 39.000 0.165 0.000 1.156 258 F HN 0.484 nan 8.300 nan 0.000 0.483 259 K N 4.210 124.763 120.400 0.255 0.000 2.276 259 K HA 0.484 4.804 4.320 -0.000 0.000 0.283 259 K C -0.510 176.136 176.600 0.076 0.000 1.044 259 K CA -0.382 55.980 56.287 0.125 0.000 0.944 259 K CB 0.402 32.784 32.500 -0.196 0.000 1.012 259 K HN 0.720 nan 8.250 nan 0.000 0.472 260 M N 5.934 125.589 119.600 0.092 0.000 2.088 260 M HA 0.429 4.909 4.480 -0.000 0.000 0.346 260 M C 0.267 176.569 176.300 0.003 0.000 1.111 260 M CA -0.408 54.920 55.300 0.047 0.000 1.017 260 M CB 1.278 33.924 32.600 0.077 0.000 1.568 260 M HN 0.602 nan 8.290 nan 0.000 0.445 261 R N 1.193 121.665 120.500 -0.047 0.000 2.902 261 R HA 0.812 5.152 4.340 -0.000 0.000 0.258 261 R C -0.640 175.628 176.300 -0.052 0.000 1.071 261 R CA -0.910 55.156 56.100 -0.057 0.000 1.024 261 R CB 1.123 31.363 30.300 -0.099 0.000 1.184 261 R HN 0.595 nan 8.270 nan 0.000 0.492 262 T N -1.890 112.640 114.554 -0.039 0.000 2.812 262 T HA 0.720 5.070 4.350 -0.000 0.000 0.282 262 T C 0.055 174.735 174.700 -0.033 0.000 0.990 262 T CA -0.331 61.752 62.100 -0.029 0.000 0.960 262 T CB 1.889 70.753 68.868 -0.007 0.000 0.948 262 T HN 0.825 nan 8.240 nan 0.000 0.438 263 G N 1.418 110.198 108.800 -0.032 0.000 3.008 263 G HA2 0.500 4.460 3.960 -0.000 0.000 0.148 263 G HA3 0.500 4.460 3.960 -0.000 0.000 0.148 263 G C -0.219 174.687 174.900 0.010 0.000 1.184 263 G CA -0.252 44.836 45.100 -0.020 0.000 1.087 263 G HN 1.028 nan 8.290 nan 0.000 0.602 264 K N -0.015 120.404 120.400 0.033 0.000 2.564 264 K HA 0.587 4.907 4.320 -0.000 0.000 0.205 264 K C 0.318 177.014 176.600 0.159 0.000 1.053 264 K CA 0.306 56.654 56.287 0.102 0.000 1.072 264 K CB 0.193 32.763 32.500 0.117 0.000 0.822 264 K HN 0.471 nan 8.250 nan 0.000 0.497 265 S N 0.839 116.564 115.700 0.042 0.000 2.593 265 S HA 0.602 5.072 4.470 -0.000 0.000 0.269 265 S C -0.076 174.584 174.600 0.098 0.000 1.334 265 S CA -0.104 58.100 58.200 0.007 0.000 1.015 265 S CB 1.193 64.261 63.200 -0.219 0.000 0.912 265 S HN 0.627 nan 8.310 nan 0.000 0.541 266 S N -0.022 115.756 115.700 0.130 0.000 2.683 266 S HA 0.646 5.116 4.470 -0.000 0.000 0.269 266 S C -1.859 172.785 174.600 0.074 0.000 1.165 266 S CA -0.723 57.534 58.200 0.095 0.000 0.840 266 S CB 0.583 63.818 63.200 0.058 0.000 1.169 266 S HN 0.650 nan 8.310 nan 0.000 0.490 267 I N 1.774 122.341 120.570 -0.005 0.000 2.828 267 I HA 0.749 4.919 4.170 -0.000 0.000 0.302 267 I C -1.301 174.793 176.117 -0.038 0.000 1.101 267 I CA -0.899 60.374 61.300 -0.044 0.000 1.031 267 I CB 1.878 39.805 38.000 -0.122 0.000 1.231 267 I HN 0.847 nan 8.210 nan 0.000 0.427 268 M N 5.969 125.555 119.600 -0.025 0.000 2.371 268 M HA 0.506 4.986 4.480 -0.000 0.000 0.287 268 M C -1.682 174.615 176.300 -0.004 0.000 1.149 268 M CA -0.599 54.694 55.300 -0.013 0.000 0.929 268 M CB 2.280 34.873 32.600 -0.012 0.000 1.683 268 M HN 0.481 nan 8.290 nan 0.000 0.470 269 R N 2.735 123.232 120.500 -0.004 0.000 2.230 269 R HA 0.513 4.853 4.340 -0.000 0.000 0.337 269 R C -1.033 175.266 176.300 -0.002 0.000 1.063 269 R CA -0.322 55.776 56.100 -0.002 0.000 0.935 269 R CB 1.320 31.616 30.300 -0.005 0.000 1.121 269 R HN 0.613 nan 8.270 nan 0.000 0.486 270 S N 0.861 116.558 115.700 -0.005 0.000 2.541 270 S HA 0.228 4.698 4.470 -0.000 0.000 0.271 270 S C -0.589 174.008 174.600 -0.005 0.000 1.133 270 S CA -0.788 57.411 58.200 -0.002 0.000 0.876 270 S CB 1.442 64.643 63.200 0.002 0.000 1.105 270 S HN 0.525 nan 8.310 nan 0.000 0.470 271 D N 1.795 122.196 120.400 0.001 0.000 2.398 271 D HA 0.276 4.916 4.640 -0.000 0.000 0.210 271 D C 0.703 177.005 176.300 0.003 0.000 1.094 271 D CA 0.122 54.123 54.000 0.002 0.000 0.839 271 D CB 0.539 41.343 40.800 0.007 0.000 0.963 271 D HN 0.632 nan 8.370 nan 0.000 0.506 272 A N 2.176 124.999 122.820 0.005 0.000 2.540 272 A HA 0.288 4.608 4.320 -0.000 0.000 0.239 272 A C -2.242 175.344 177.584 0.004 0.000 1.061 272 A CA -0.538 51.504 52.037 0.009 0.000 0.758 272 A CB -0.096 18.913 19.000 0.015 0.000 0.991 272 A HN -0.092 nan 8.150 nan 0.000 0.502 273 P HA 0.213 nan 4.420 nan 0.000 0.275 273 P C -0.186 177.116 177.300 0.003 0.000 1.227 273 P CA -0.190 62.911 63.100 0.002 0.000 0.781 273 P CB 0.671 32.374 31.700 0.005 0.000 0.906 274 I N 2.400 122.969 120.570 -0.003 0.000 2.278 274 I HA 0.216 4.386 4.170 -0.000 0.000 0.296 274 I C -0.145 175.974 176.117 0.003 0.000 1.121 274 I CA -0.246 61.054 61.300 -0.000 0.000 1.267 274 I CB -0.188 37.805 38.000 -0.012 0.000 1.447 274 I HN 0.248 nan 8.210 nan 0.000 0.509 275 D N 4.684 125.089 120.400 0.009 0.000 2.451 275 D HA 0.271 4.911 4.640 -0.000 0.000 0.259 275 D C -0.463 175.842 176.300 0.009 0.000 1.201 275 D CA -0.205 53.800 54.000 0.008 0.000 1.028 275 D CB 1.412 42.218 40.800 0.010 0.000 1.095 275 D HN 0.456 nan 8.370 nan 0.000 0.539 276 T N 0.981 115.539 114.554 0.007 0.000 3.016 276 T HA 0.472 4.822 4.350 -0.000 0.000 0.335 276 T C -0.413 174.291 174.700 0.007 0.000 1.176 276 T CA -0.581 61.522 62.100 0.006 0.000 0.987 276 T CB -1.090 67.779 68.868 0.002 0.000 1.073 276 T HN 0.534 nan 8.240 nan 0.000 0.547 277 c N 1.185 119.791 118.600 0.009 0.000 3.292 277 c HA 0.787 5.357 4.570 -0.000 0.000 0.369 277 c C -1.257 172.837 174.090 0.007 0.000 1.664 277 c CA -1.356 54.978 56.329 0.008 0.000 1.204 277 c CB 0.449 42.966 42.510 0.012 0.000 1.978 277 c HN 0.643 nan 8.230 nan 0.000 0.435 278 I N 1.934 122.506 120.570 0.004 0.000 2.439 278 I HA 0.563 4.732 4.170 -0.000 0.000 0.283 278 I C -0.283 175.835 176.117 0.003 0.000 1.023 278 I CA 0.229 61.526 61.300 -0.006 0.000 1.100 278 I CB 1.483 39.473 38.000 -0.017 0.000 1.238 278 I HN 0.758 nan 8.210 nan 0.000 0.445 279 S N 3.509 119.218 115.700 0.015 0.000 2.575 279 S HA 0.318 4.788 4.470 -0.000 0.000 0.278 279 S C 0.409 175.047 174.600 0.064 0.000 1.139 279 S CA -0.414 57.808 58.200 0.038 0.000 0.954 279 S CB 1.866 65.100 63.200 0.056 0.000 1.054 279 S HN 0.645 nan 8.310 nan 0.000 0.483 280 E N 1.771 122.005 120.200 0.057 0.000 2.152 280 E HA 0.067 4.417 4.350 -0.000 0.000 0.192 280 E C 0.459 177.179 176.600 0.200 0.000 0.983 280 E CA 0.709 57.174 56.400 0.108 0.000 0.818 280 E CB 0.225 29.957 29.700 0.054 0.000 0.758 280 E HN 0.551 nan 8.360 nan 0.000 0.467 281 c N 0.675 119.348 118.600 0.122 0.000 2.319 281 c HA 0.607 5.177 4.570 -0.000 0.000 0.335 281 c C -0.275 173.889 174.090 0.124 0.000 1.274 281 c CA -0.856 55.534 56.329 0.101 0.000 1.806 281 c CB -0.910 41.637 42.510 0.061 0.000 2.329 281 c HN 0.231 nan 8.230 nan 0.000 0.524 282 I N 5.574 126.228 120.570 0.140 0.000 2.509 282 I HA 0.551 4.721 4.170 -0.000 0.000 0.293 282 I C 0.263 176.451 176.117 0.118 0.000 1.020 282 I CA 0.078 61.465 61.300 0.144 0.000 1.088 282 I CB 2.382 40.499 38.000 0.196 0.000 1.267 282 I HN 0.801 nan 8.210 nan 0.000 0.430 283 T N 1.683 116.290 114.554 0.089 0.000 2.864 283 T HA 0.433 4.783 4.350 -0.000 0.000 0.299 283 T C -2.581 172.151 174.700 0.053 0.000 1.166 283 T CA -1.966 60.177 62.100 0.072 0.000 1.007 283 T CB 2.149 71.060 68.868 0.071 0.000 1.219 283 T HN 0.182 nan 8.240 nan 0.000 0.506 284 P HA 0.064 nan 4.420 nan 0.000 0.234 284 P C 0.437 177.753 177.300 0.027 0.000 1.162 284 P CA 0.759 63.874 63.100 0.025 0.000 0.759 284 P CB -0.148 31.561 31.700 0.014 0.000 0.813 285 N N -1.424 117.298 118.700 0.037 0.000 2.236 285 N HA 0.285 5.025 4.740 -0.000 0.000 0.196 285 N C 0.713 176.245 175.510 0.038 0.000 1.114 285 N CA 0.678 53.751 53.050 0.038 0.000 0.859 285 N CB 0.561 39.075 38.487 0.046 0.000 0.982 285 N HN 0.055 nan 8.380 nan 0.000 0.493 286 G N -0.990 107.835 108.800 0.041 0.000 2.462 286 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.685 286 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.685 286 G C -0.822 174.110 174.900 0.054 0.000 1.295 286 G CA -0.848 44.277 45.100 0.042 0.000 0.941 286 G HN 0.045 nan 8.290 nan 0.000 0.554 287 S N -0.716 115.018 115.700 0.057 0.000 2.614 287 S HA 0.750 5.220 4.470 -0.000 0.000 0.265 287 S C 0.626 175.259 174.600 0.056 0.000 1.303 287 S CA 0.507 58.748 58.200 0.067 0.000 1.000 287 S CB 0.733 63.976 63.200 0.071 0.000 0.935 287 S HN 1.457 nan 8.310 nan 0.000 0.551 288 I N -2.125 118.480 120.570 0.058 0.000 3.006 288 I HA 0.607 4.777 4.170 -0.000 0.000 0.306 288 I C -3.254 172.887 176.117 0.039 0.000 1.250 288 I CA -3.168 58.160 61.300 0.047 0.000 0.996 288 I CB 1.946 39.978 38.000 0.052 0.000 1.261 288 I HN 0.285 nan 8.210 nan 0.000 0.442 289 P HA 0.198 nan 4.420 nan 0.000 0.268 289 P C -0.740 176.567 177.300 0.013 0.000 1.205 289 P CA -0.124 62.987 63.100 0.018 0.000 0.771 289 P CB 0.248 31.956 31.700 0.013 0.000 0.858 290 N N 0.434 119.137 118.700 0.004 0.000 2.328 290 N HA 0.026 4.766 4.740 -0.000 0.000 0.247 290 N C 0.175 175.669 175.510 -0.027 0.000 1.165 290 N CA -0.287 52.758 53.050 -0.008 0.000 0.873 290 N CB -0.128 38.356 38.487 -0.004 0.000 1.125 290 N HN 0.223 nan 8.380 nan 0.000 0.513 291 D N 0.061 120.447 120.400 -0.023 0.000 2.317 291 D HA -0.044 4.596 4.640 -0.000 0.000 0.211 291 D C 0.184 176.453 176.300 -0.051 0.000 0.966 291 D CA 0.707 54.688 54.000 -0.032 0.000 0.876 291 D CB 0.276 41.065 40.800 -0.020 0.000 0.927 291 D HN 0.168 nan 8.370 nan 0.000 0.519 292 K N -0.130 120.237 120.400 -0.056 0.000 2.106 292 K HA 0.303 4.623 4.320 -0.000 0.000 0.246 292 K C -1.903 174.588 176.600 -0.182 0.000 0.987 292 K CA -2.016 54.219 56.287 -0.087 0.000 0.904 292 K CB 1.415 33.893 32.500 -0.037 0.000 1.071 292 K HN -0.173 nan 8.250 nan 0.000 0.453 293 P HA 0.028 nan 4.420 nan 0.000 0.227 293 P C -0.759 175.984 177.300 -0.928 0.000 1.161 293 P CA 0.799 63.443 63.100 -0.760 0.000 0.788 293 P CB 0.352 31.350 31.700 -1.171 0.000 0.822 294 F N -0.765 119.175 119.950 -0.017 0.000 2.599 294 F HA 0.525 5.052 4.527 -0.000 0.000 0.311 294 F C -0.141 175.636 175.800 -0.039 0.000 1.076 294 F CA -1.189 56.792 58.000 -0.032 0.000 0.937 294 F CB 1.619 40.587 39.000 -0.053 0.000 1.282 294 F HN -0.334 nan 8.300 nan 0.000 0.460 295 Q N -0.251 119.632 119.800 0.138 0.000 2.423 295 Q HA 0.448 4.788 4.340 -0.000 0.000 0.278 295 Q C -1.509 174.449 176.000 -0.070 0.000 1.097 295 Q CA -0.832 55.007 55.803 0.060 0.000 0.809 295 Q CB 2.324 31.121 28.738 0.099 0.000 1.391 295 Q HN 0.714 nan 8.270 nan 0.000 0.428 296 N N 0.638 119.307 118.700 -0.051 0.000 2.197 296 N HA 0.143 4.883 4.740 -0.000 0.000 0.228 296 N C 0.125 175.706 175.510 0.120 0.000 1.212 296 N CA 0.094 53.067 53.050 -0.130 0.000 0.883 296 N CB 0.705 39.123 38.487 -0.115 0.000 1.107 296 N HN 0.460 nan 8.380 nan 0.000 0.519 297 V N 0.647 120.663 119.914 0.170 0.000 2.227 297 V HA -0.031 4.089 4.120 -0.000 0.000 0.238 297 V C 0.830 177.062 176.094 0.230 0.000 1.039 297 V CA 1.246 63.647 62.300 0.169 0.000 0.990 297 V CB -0.277 31.622 31.823 0.126 0.000 0.635 297 V HN 0.388 nan 8.190 nan 0.000 0.453 298 N N -0.938 117.906 118.700 0.241 0.000 2.331 298 N HA 0.205 4.945 4.740 -0.000 0.000 0.280 298 N C 0.415 175.898 175.510 -0.045 0.000 1.155 298 N CA -0.429 52.670 53.050 0.081 0.000 0.822 298 N CB 2.266 40.773 38.487 0.034 0.000 1.619 298 N HN 0.332 nan 8.380 nan 0.000 0.476 299 K N 1.103 121.209 120.400 -0.491 0.000 2.296 299 K HA 0.195 4.515 4.320 -0.000 0.000 0.200 299 K C 0.502 177.003 176.600 -0.165 0.000 1.048 299 K CA 0.574 56.535 56.287 -0.544 0.000 0.966 299 K CB 0.149 32.167 32.500 -0.804 0.000 0.754 299 K HN 0.423 nan 8.250 nan 0.000 0.466 300 I N 3.353 123.854 120.570 -0.115 0.000 2.471 300 I HA 0.016 4.186 4.170 -0.000 0.000 0.286 300 I C -0.072 176.055 176.117 0.017 0.000 1.079 300 I CA 0.065 61.345 61.300 -0.034 0.000 1.398 300 I CB 0.946 38.933 38.000 -0.023 0.000 1.403 300 I HN 0.271 nan 8.210 nan 0.000 0.530 301 T N 2.776 117.357 114.554 0.045 0.000 3.012 301 T HA 0.416 4.766 4.350 -0.000 0.000 0.330 301 T C -1.264 173.497 174.700 0.102 0.000 1.321 301 T CA -0.842 61.301 62.100 0.071 0.000 1.067 301 T CB 1.414 70.317 68.868 0.057 0.000 1.235 301 T HN 0.408 nan 8.240 nan 0.000 0.479 302 Y N 1.575 121.869 120.300 -0.011 0.000 2.391 302 Y HA 0.657 5.207 4.550 -0.000 0.000 0.341 302 Y C 0.482 176.333 175.900 -0.082 0.000 0.965 302 Y CA 1.034 59.104 58.100 -0.050 0.000 1.067 302 Y CB 1.328 39.747 38.460 -0.067 0.000 1.199 302 Y HN 1.568 nan 8.280 nan 0.000 0.450 303 G N 2.623 110.793 108.800 -1.051 0.000 2.428 303 G HA2 0.202 4.162 3.960 -0.000 0.000 0.202 303 G HA3 0.202 4.162 3.960 -0.000 0.000 0.202 303 G C -1.268 173.472 174.900 -0.268 0.000 1.247 303 G CA -0.555 44.135 45.100 -0.683 0.000 1.020 303 G HN 1.340 nan 8.290 nan 0.000 0.529 304 A N -0.653 122.114 122.820 -0.089 0.000 2.310 304 A HA 0.657 4.977 4.320 -0.000 0.000 0.300 304 A C 0.457 178.027 177.584 -0.024 0.000 1.269 304 A CA 0.784 52.793 52.037 -0.047 0.000 0.909 304 A CB -0.620 18.373 19.000 -0.012 0.000 1.144 304 A HN 1.837 nan 8.150 nan 0.000 0.540 305 c N 2.124 120.708 118.600 -0.027 0.000 3.285 305 c HA 0.721 5.291 4.570 -0.000 0.000 0.320 305 c C -2.452 171.636 174.090 -0.004 0.000 1.411 305 c CA -0.901 55.426 56.329 -0.003 0.000 1.429 305 c CB 1.354 43.874 42.510 0.017 0.000 1.812 305 c HN 0.736 nan 8.230 nan 0.000 0.454 306 P HA 0.298 nan 4.420 nan 0.000 0.276 306 P C -1.083 176.258 177.300 0.068 0.000 1.252 306 P CA -0.356 62.739 63.100 -0.008 0.000 0.802 306 P CB 0.448 32.140 31.700 -0.014 0.000 1.035 307 K N 1.501 121.968 120.400 0.112 0.000 2.339 307 K HA 0.153 4.473 4.320 -0.000 0.000 0.286 307 K C -0.171 176.572 176.600 0.238 0.000 1.050 307 K CA -0.304 56.100 56.287 0.196 0.000 0.956 307 K CB -0.175 32.474 32.500 0.249 0.000 0.990 307 K HN 0.476 nan 8.250 nan 0.000 0.475 308 Y N 2.723 123.083 120.300 0.101 0.000 2.597 308 Y HA 0.105 4.655 4.550 -0.000 0.000 0.336 308 Y C 0.160 176.100 175.900 0.067 0.000 1.216 308 Y CA 0.098 58.245 58.100 0.079 0.000 1.463 308 Y CB 0.534 39.023 38.460 0.049 0.000 1.303 308 Y HN 0.354 nan 8.280 nan 0.000 0.576 309 V N 3.089 122.625 119.914 -0.629 0.000 3.087 309 V HA 0.405 4.525 4.120 -0.000 0.000 0.306 309 V C 0.092 175.829 176.094 -0.595 0.000 1.187 309 V CA -1.392 60.657 62.300 -0.418 0.000 0.999 309 V CB 2.196 33.831 31.823 -0.313 0.000 1.049 309 V HN 0.811 nan 8.190 nan 0.000 0.431 310 K N 0.537 120.766 120.400 -0.285 0.000 2.209 310 K HA -0.005 4.315 4.320 -0.000 0.000 0.204 310 K C 0.633 177.133 176.600 -0.166 0.000 1.048 310 K CA 1.059 57.241 56.287 -0.174 0.000 0.940 310 K CB -0.003 32.465 32.500 -0.052 0.000 0.729 310 K HN 0.882 nan 8.250 nan 0.000 0.451 311 Q N 1.513 121.203 119.800 -0.183 0.000 2.314 311 Q HA 0.041 4.381 4.340 -0.000 0.000 0.258 311 Q C -0.041 175.885 176.000 -0.124 0.000 0.954 311 Q CA 0.109 55.831 55.803 -0.135 0.000 0.890 311 Q CB 0.370 29.024 28.738 -0.140 0.000 1.210 311 Q HN 0.232 nan 8.270 nan 0.000 0.410 312 N N 0.467 119.121 118.700 -0.077 0.000 2.398 312 N HA -0.009 4.731 4.740 -0.000 0.000 0.188 312 N C -0.480 175.010 175.510 -0.033 0.000 1.122 312 N CA 0.094 53.113 53.050 -0.052 0.000 0.866 312 N CB 0.887 39.357 38.487 -0.029 0.000 0.970 312 N HN 0.586 nan 8.380 nan 0.000 0.462 313 T N -0.504 114.027 114.554 -0.039 0.000 3.486 313 T HA 0.356 4.706 4.350 -0.000 0.000 0.375 313 T C -2.407 172.278 174.700 -0.026 0.000 1.459 313 T CA -0.788 61.301 62.100 -0.019 0.000 1.151 313 T CB 0.298 69.159 68.868 -0.012 0.000 1.336 313 T HN 0.089 nan 8.240 nan 0.000 0.477 314 L N 4.834 126.054 121.223 -0.004 0.000 2.555 314 L HA 0.486 4.826 4.340 -0.000 0.000 0.264 314 L C -0.462 176.424 176.870 0.026 0.000 0.972 314 L CA -1.036 53.801 54.840 -0.004 0.000 0.876 314 L CB 1.883 43.927 42.059 -0.025 0.000 1.216 314 L HN 0.440 nan 8.230 nan 0.000 0.415 315 K N 3.407 123.815 120.400 0.014 0.000 2.312 315 K HA 0.315 4.635 4.320 -0.000 0.000 0.287 315 K C -0.456 176.158 176.600 0.023 0.000 1.062 315 K CA -0.573 55.724 56.287 0.018 0.000 0.934 315 K CB 1.880 34.384 32.500 0.007 0.000 1.027 315 K HN 0.312 nan 8.250 nan 0.000 0.478 316 L N 3.200 124.442 121.223 0.031 0.000 2.288 316 L HA 0.261 4.601 4.340 -0.000 0.000 0.283 316 L C -0.119 176.763 176.870 0.020 0.000 1.072 316 L CA -0.248 54.611 54.840 0.032 0.000 0.862 316 L CB 0.401 42.486 42.059 0.043 0.000 1.245 316 L HN 0.686 nan 8.230 nan 0.000 0.432 317 A N 3.354 126.182 122.820 0.014 0.000 2.580 317 A HA 0.306 4.626 4.320 -0.000 0.000 0.244 317 A C 0.953 178.545 177.584 0.013 0.000 1.045 317 A CA 0.841 52.884 52.037 0.010 0.000 0.761 317 A CB -0.359 18.644 19.000 0.005 0.000 0.962 317 A HN 0.889 nan 8.150 nan 0.000 0.512 318 T N 0.124 114.686 114.554 0.014 0.000 3.380 318 T HA 0.578 4.928 4.350 -0.000 0.000 0.289 318 T C 0.294 175.010 174.700 0.026 0.000 1.012 318 T CA 0.205 62.316 62.100 0.018 0.000 0.944 318 T CB -0.043 68.835 68.868 0.017 0.000 1.172 318 T HN 1.659 nan 8.240 nan 0.000 0.502 319 G N 1.435 110.251 108.800 0.026 0.000 2.623 319 G HA2 0.567 4.527 3.960 -0.000 0.000 0.290 319 G HA3 0.567 4.527 3.960 -0.000 0.000 0.290 319 G C -0.399 174.520 174.900 0.031 0.000 1.437 319 G CA -1.051 44.077 45.100 0.046 0.000 0.798 319 G HN 0.474 nan 8.290 nan 0.000 0.488 320 M N -0.267 119.363 119.600 0.050 0.000 1.738 320 M HA 0.534 5.014 4.480 -0.000 0.000 0.184 320 M C 0.614 176.901 176.300 -0.022 0.000 1.265 320 M CA -0.229 55.073 55.300 0.004 0.000 0.834 320 M CB 0.494 33.089 32.600 -0.008 0.000 1.163 320 M HN 0.437 nan 8.290 nan 0.000 0.436 321 R N 1.684 122.149 120.500 -0.060 0.000 2.234 321 R HA 0.171 4.511 4.340 -0.000 0.000 0.324 321 R C -1.092 175.186 176.300 -0.037 0.000 1.054 321 R CA -0.267 55.803 56.100 -0.051 0.000 0.912 321 R CB 0.256 30.521 30.300 -0.059 0.000 1.030 321 R HN 0.770 nan 8.270 nan 0.000 0.455 322 N N 3.066 121.754 118.700 -0.021 0.000 2.442 322 N HA 0.089 4.829 4.740 -0.000 0.000 0.265 322 N C -1.431 174.092 175.510 0.022 0.000 1.138 322 N CA -0.111 52.935 53.050 -0.006 0.000 0.956 322 N CB 1.060 39.528 38.487 -0.032 0.000 1.067 322 N HN 0.270 nan 8.380 nan 0.000 0.474 323 V N 6.490 126.446 119.914 0.069 0.000 2.349 323 V HA 0.293 4.413 4.120 -0.000 0.000 0.284 323 V C -1.315 174.814 176.094 0.058 0.000 1.014 323 V CA -1.194 61.150 62.300 0.074 0.000 0.826 323 V CB 1.094 32.996 31.823 0.132 0.000 1.009 323 V HN 0.750 nan 8.190 nan 0.000 0.431 324 P HA 0.030 nan 4.420 nan 0.000 0.215 324 P C 0.391 177.699 177.300 0.013 0.000 0.941 324 P CA 2.037 65.146 63.100 0.015 0.000 0.989 324 P CB 0.263 31.969 31.700 0.009 0.000 0.613 325 E N -3.663 116.542 120.200 0.009 0.000 2.296 325 E HA 0.482 4.832 4.350 -0.000 0.000 0.208 325 E C -0.054 176.548 176.600 0.003 0.000 1.170 325 E CA 0.714 57.116 56.400 0.004 0.000 0.475 325 E CB -1.474 28.225 29.700 -0.001 0.000 0.893 325 E HN 0.534 nan 8.360 nan 0.000 0.435 326 K N 0.000 120.403 120.400 0.005 0.000 2.780 326 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 326 K CA 0.000 56.289 56.287 0.003 0.000 0.838 326 K CB 0.000 32.501 32.500 0.002 0.000 1.064 326 K HN 0.000 nan 8.250 nan 0.000 0.543