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 3bjf_1_A DATA FIRST_RESID 14 DATA SEQUENCE QTQQLHAAMA DTFLEHMCRL DIDSPPITAR NTGIICTIGP ASRSVETLKE DATA SEQUENCE MIKSGMNVAR LNFSHGTHEY HAETIKNVRT ATESFASDPI LYRPVAVALD DATA SEQUENCE TKGPEIRTGL IKGSGTAEVE LKKGATLKIT LDNAYMEKCD ENILWLDYKN DATA SEQUENCE ICKVVEVGSK IYVDDGLISL QVKQKGADFL VTEVENGGSL GSKKGVNLPG DATA SEQUENCE AAVDLPAVSE KDIQDLKFGV EQDVDMVFAS FIRKASDVHE VRKVLGEKGK DATA SEQUENCE NIKIISKIEN HEGVRRFDEI LEASDGIMVA RGDLGIEIPA EKVFLAQKMM DATA SEQUENCE IGRCNRAGKP VICATQMLES MIKKPRPTRA EGSDVANAVL DGADCIMLSG DATA SEQUENCE ETAKGDYPLE AVRMQNLIAR EAEAAIYHLQ LFEELRRLAP ITSDPTEATA DATA SEQUENCE VGAVEASFKC CSGAIIVLTK SGRSAHQVAR YRPRAPIIAV TRNPQTARQA DATA SEQUENCE HLYRGIFPVL CKDPVQEAWA EDVDLRVNFA MNVGKARGFF KKGDVVIVLT DATA SEQUENCE GWRPGSGFTN TMRVVPVP 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 14 Q HA 0.000 nan 4.340 nan 0.000 0.214 14 Q C 0.000 176.012 176.000 0.020 0.000 1.003 14 Q CA 0.000 55.809 55.803 0.009 0.000 1.022 14 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 15 T N -0.280 114.291 114.554 0.029 0.000 2.930 15 T HA 0.416 4.767 4.350 0.002 0.000 0.290 15 T C -0.018 174.707 174.700 0.042 0.000 1.052 15 T CA 0.055 62.172 62.100 0.029 0.000 1.017 15 T CB 1.432 70.314 68.868 0.023 0.000 1.137 15 T HN 0.767 nan 8.240 nan 0.000 0.511 16 Q N 1.227 121.050 119.800 0.039 0.000 2.416 16 Q HA -0.329 4.012 4.340 0.002 0.000 0.319 16 Q C -0.258 175.788 176.000 0.078 0.000 1.318 16 Q CA 0.858 56.693 55.803 0.053 0.000 0.915 16 Q CB -2.074 26.693 28.738 0.049 0.000 1.184 16 Q HN 0.766 nan 8.270 nan 0.000 0.444 17 Q N -1.993 117.845 119.800 0.064 0.000 2.437 17 Q HA -0.224 4.117 4.340 0.002 0.000 0.274 17 Q C 0.778 176.844 176.000 0.111 0.000 1.165 17 Q CA 1.580 57.423 55.803 0.067 0.000 0.925 17 Q CB -2.128 26.642 28.738 0.054 0.000 1.327 17 Q HN 0.795 nan 8.270 nan 0.000 0.505 18 L N -1.274 120.018 121.223 0.115 0.000 2.131 18 L HA -0.181 4.160 4.340 0.002 0.000 0.210 18 L C 2.456 179.430 176.870 0.173 0.000 1.092 18 L CA 1.670 56.591 54.840 0.136 0.000 0.759 18 L CB -0.456 41.665 42.059 0.104 0.000 0.903 18 L HN 0.515 nan 8.230 nan 0.000 0.435 19 H N 0.181 119.277 119.070 0.044 0.000 2.293 19 H HA -0.193 4.366 4.556 0.005 0.000 0.300 19 H C 2.226 177.582 175.328 0.046 0.000 1.082 19 H CA 1.252 57.320 56.048 0.033 0.000 1.308 19 H CB 0.338 30.102 29.762 0.003 0.000 1.375 19 H HN 0.344 nan 8.280 nan 0.000 0.495 20 A N 1.161 123.942 122.820 -0.064 0.000 1.978 20 A HA -0.163 4.158 4.320 0.002 0.000 0.220 20 A C 2.585 180.285 177.584 0.193 0.000 1.170 20 A CA 1.596 53.537 52.037 -0.161 0.000 0.636 20 A CB -1.000 17.793 19.000 -0.344 0.000 0.810 20 A HN 0.625 nan 8.150 nan 0.000 0.448 21 A N -0.519 122.455 122.820 0.256 0.000 1.972 21 A HA -0.079 4.243 4.320 0.002 0.000 0.219 21 A C 2.095 179.841 177.584 0.270 0.000 1.169 21 A CA 1.706 53.949 52.037 0.344 0.000 0.635 21 A CB -0.525 18.633 19.000 0.264 0.000 0.810 21 A HN 0.558 nan 8.150 nan 0.000 0.446 22 M N 0.121 119.830 119.600 0.183 0.000 2.619 22 M HA 0.174 4.655 4.480 0.002 0.000 0.251 22 M C 1.043 177.425 176.300 0.137 0.000 1.106 22 M CA 0.268 55.654 55.300 0.143 0.000 1.086 22 M CB -0.335 32.346 32.600 0.136 0.000 1.465 22 M HN 0.345 nan 8.290 nan 0.000 0.506 23 A N 1.220 124.126 122.820 0.143 0.000 2.540 23 A HA -0.103 4.218 4.320 0.002 0.000 0.239 23 A C 1.109 178.815 177.584 0.203 0.000 1.061 23 A CA 0.189 52.279 52.037 0.088 0.000 0.758 23 A CB 0.040 19.027 19.000 -0.021 0.000 0.991 23 A HN 0.441 nan 8.150 nan 0.000 0.502 24 D N 0.658 121.133 120.400 0.125 0.000 2.289 24 D HA -0.033 4.608 4.640 0.002 0.000 0.207 24 D C 0.609 177.026 176.300 0.194 0.000 0.966 24 D CA 1.554 55.644 54.000 0.149 0.000 0.868 24 D CB 0.306 41.155 40.800 0.082 0.000 0.943 24 D HN 0.746 nan 8.370 nan 0.000 0.514 25 T N -3.522 111.112 114.554 0.133 0.000 2.916 25 T HA 0.225 4.576 4.350 0.002 0.000 0.292 25 T C 0.612 175.289 174.700 -0.038 0.000 1.064 25 T CA -0.857 61.317 62.100 0.123 0.000 1.011 25 T CB 1.120 70.022 68.868 0.057 0.000 1.152 25 T HN -0.138 nan 8.240 nan 0.000 0.510 26 F N 0.871 120.755 119.950 -0.110 0.000 2.186 26 F HA 0.094 4.616 4.527 -0.009 0.000 0.299 26 F C 1.840 177.515 175.800 -0.209 0.000 1.090 26 F CA 0.869 58.666 58.000 -0.337 0.000 1.307 26 F CB -0.436 38.509 39.000 -0.092 0.000 1.019 26 F HN 0.513 nan 8.300 nan 0.000 0.489 27 L N 0.861 122.008 121.223 -0.127 0.000 2.012 27 L HA -0.184 4.157 4.340 0.002 0.000 0.210 27 L C 2.286 179.005 176.870 -0.252 0.000 1.073 27 L CA 2.309 57.041 54.840 -0.179 0.000 0.748 27 L CB -1.193 40.843 42.059 -0.039 0.000 0.891 27 L HN 0.226 nan 8.230 nan 0.000 0.431 28 E N -1.279 118.802 120.200 -0.198 0.000 2.106 28 E HA -0.288 4.064 4.350 0.002 0.000 0.192 28 E C 2.217 178.646 176.600 -0.286 0.000 0.984 28 E CA 1.543 57.827 56.400 -0.193 0.000 0.806 28 E CB -0.324 29.303 29.700 -0.121 0.000 0.750 28 E HN 0.723 nan 8.360 nan 0.000 0.458 29 H N -0.235 118.525 119.070 -0.518 0.000 2.289 29 H HA -0.110 4.450 4.556 0.008 0.000 0.296 29 H C 1.950 176.962 175.328 -0.526 0.000 1.091 29 H CA 2.578 58.263 56.048 -0.606 0.000 1.274 29 H CB -0.194 28.922 29.762 -1.077 0.000 1.364 29 H HN 0.181 nan 8.280 nan 0.000 0.490 30 M N -0.791 118.416 119.600 -0.654 0.000 2.065 30 M HA -0.236 4.245 4.480 0.002 0.000 0.259 30 M C 2.599 178.682 176.300 -0.363 0.000 1.069 30 M CA 1.758 56.738 55.300 -0.533 0.000 1.110 30 M CB -0.443 31.880 32.600 -0.461 0.000 1.328 30 M HN 0.417 nan 8.290 nan 0.000 0.405 31 C N 0.033 119.158 119.300 -0.292 0.000 2.403 31 C HA -0.148 4.313 4.460 0.002 0.000 0.282 31 C C 2.464 177.336 174.990 -0.198 0.000 1.297 31 C CA 0.932 59.830 59.018 -0.201 0.000 1.785 31 C CB -1.412 26.235 27.740 -0.155 0.000 1.963 31 C HN 0.459 nan 8.230 nan 0.000 0.507 32 R N -0.080 120.253 120.500 -0.277 0.000 2.317 32 R HA 0.225 4.566 4.340 0.002 0.000 0.208 32 R C 0.196 176.367 176.300 -0.215 0.000 0.914 32 R CA -0.113 55.837 56.100 -0.250 0.000 1.060 32 R CB -0.078 29.976 30.300 -0.410 0.000 1.015 32 R HN 0.488 nan 8.270 nan 0.000 0.498 33 L N 2.091 123.153 121.223 -0.269 0.000 2.540 33 L HA -0.030 4.311 4.340 0.002 0.000 0.276 33 L C -0.005 176.799 176.870 -0.110 0.000 1.212 33 L CA 0.411 55.125 54.840 -0.211 0.000 0.893 33 L CB 0.095 42.020 42.059 -0.223 0.000 1.138 33 L HN -0.042 nan 8.230 nan 0.000 0.491 34 D N 3.493 123.852 120.400 -0.068 0.000 2.469 34 D HA 0.203 4.845 4.640 0.002 0.000 0.251 34 D C 0.831 177.116 176.300 -0.024 0.000 1.173 34 D CA -0.577 53.404 54.000 -0.032 0.000 0.882 34 D CB 1.266 42.065 40.800 -0.003 0.000 1.129 34 D HN 0.456 nan 8.370 nan 0.000 0.549 35 I N -0.121 120.434 120.570 -0.025 0.000 2.850 35 I HA -0.034 4.137 4.170 0.002 0.000 0.266 35 I C 0.270 176.380 176.117 -0.011 0.000 1.257 35 I CA 0.956 62.245 61.300 -0.018 0.000 1.465 35 I CB 0.181 38.169 38.000 -0.019 0.000 1.091 35 I HN 0.045 nan 8.210 nan 0.000 0.467 36 D N 1.008 121.402 120.400 -0.009 0.000 2.363 36 D HA 0.093 4.734 4.640 0.002 0.000 0.214 36 D C 0.537 176.838 176.300 0.001 0.000 1.093 36 D CA 0.317 54.314 54.000 -0.004 0.000 0.837 36 D CB 0.588 41.385 40.800 -0.006 0.000 0.948 36 D HN 0.268 nan 8.370 nan 0.000 0.507 37 S N 2.578 118.280 115.700 0.004 0.000 2.434 37 S HA 0.295 4.766 4.470 0.002 0.000 0.318 37 S C -2.532 172.075 174.600 0.012 0.000 1.062 37 S CA -1.435 56.772 58.200 0.012 0.000 1.116 37 S CB 0.861 64.073 63.200 0.020 0.000 0.977 37 S HN -0.105 nan 8.310 nan 0.000 0.480 38 P HA 0.309 nan 4.420 nan 0.000 0.271 38 P C -2.727 174.582 177.300 0.015 0.000 1.218 38 P CA -1.392 61.715 63.100 0.011 0.000 0.780 38 P CB 0.417 32.121 31.700 0.008 0.000 0.901 39 P HA 0.248 nan 4.420 nan 0.000 0.279 39 P C 0.317 177.621 177.300 0.007 0.000 1.276 39 P CA -0.539 62.571 63.100 0.016 0.000 0.801 39 P CB 0.799 32.509 31.700 0.017 0.000 1.127 40 I N -2.200 118.367 120.570 -0.004 0.000 3.138 40 I HA 0.148 4.319 4.170 0.002 0.000 0.288 40 I C 1.693 177.794 176.117 -0.027 0.000 1.148 40 I CA -0.302 60.986 61.300 -0.020 0.000 1.315 40 I CB -0.223 37.745 38.000 -0.054 0.000 1.426 40 I HN 0.376 nan 8.210 nan 0.000 0.615 41 T N 0.879 115.423 114.554 -0.016 0.000 2.777 41 T HA 0.027 4.378 4.350 0.002 0.000 0.266 41 T C 1.058 175.740 174.700 -0.030 0.000 1.040 41 T CA 0.500 62.610 62.100 0.017 0.000 1.141 41 T CB -0.507 68.416 68.868 0.092 0.000 0.868 41 T HN 0.839 nan 8.240 nan 0.000 0.444 42 A N 2.286 124.968 122.820 -0.230 0.000 2.524 42 A HA 0.428 4.749 4.320 0.002 0.000 0.250 42 A C 0.545 178.010 177.584 -0.198 0.000 1.078 42 A CA -0.470 51.291 52.037 -0.461 0.000 0.761 42 A CB -0.060 18.316 19.000 -1.039 0.000 1.012 42 A HN 0.478 nan 8.150 nan 0.000 0.500 43 R N 2.859 123.312 120.500 -0.079 0.000 2.295 43 R HA 0.198 4.539 4.340 0.002 0.000 0.324 43 R C -0.496 175.828 176.300 0.039 0.000 0.968 43 R CA -0.605 55.496 56.100 0.002 0.000 0.837 43 R CB 0.653 30.981 30.300 0.046 0.000 1.133 43 R HN 0.851 nan 8.270 nan 0.000 0.450 44 N N 1.212 119.932 118.700 0.033 0.000 2.333 44 N HA -0.024 4.717 4.740 0.002 0.000 0.178 44 N C -0.217 175.349 175.510 0.093 0.000 1.018 44 N CA 0.789 53.880 53.050 0.068 0.000 0.882 44 N CB 0.235 38.756 38.487 0.056 0.000 0.984 44 N HN 0.472 nan 8.380 nan 0.000 0.434 45 T N 0.864 115.461 114.554 0.071 0.000 2.814 45 T HA 0.358 4.709 4.350 0.002 0.000 0.297 45 T C 0.760 175.497 174.700 0.062 0.000 0.956 45 T CA -0.489 61.647 62.100 0.060 0.000 1.123 45 T CB 1.062 69.954 68.868 0.039 0.000 0.902 45 T HN 0.123 nan 8.240 nan 0.000 0.528 46 G N 2.707 111.545 108.800 0.064 0.000 2.442 46 G HA2 0.480 4.441 3.960 0.002 0.000 0.249 46 G HA3 0.480 4.441 3.960 0.002 0.000 0.249 46 G C -0.335 174.572 174.900 0.012 0.000 1.263 46 G CA -0.570 44.561 45.100 0.051 0.000 0.846 46 G HN 0.767 nan 8.290 nan 0.000 0.555 47 I N 2.160 122.720 120.570 -0.018 0.000 2.339 47 I HA 0.289 4.460 4.170 0.002 0.000 0.290 47 I C -0.188 175.920 176.117 -0.015 0.000 0.994 47 I CA -0.431 60.861 61.300 -0.013 0.000 1.191 47 I CB 1.617 39.609 38.000 -0.013 0.000 1.343 47 I HN 0.211 nan 8.210 nan 0.000 0.458 48 I N 6.027 126.609 120.570 0.019 0.000 2.330 48 I HA 0.325 4.496 4.170 0.002 0.000 0.289 48 I C -0.599 175.559 176.117 0.067 0.000 1.001 48 I CA -0.375 60.963 61.300 0.063 0.000 1.193 48 I CB 1.260 39.325 38.000 0.108 0.000 1.345 48 I HN 0.518 nan 8.210 nan 0.000 0.461 49 C N 3.982 123.322 119.300 0.067 0.000 2.351 49 C HA 0.431 4.892 4.460 0.002 0.000 0.326 49 C C 0.691 175.738 174.990 0.095 0.000 1.272 49 C CA -0.587 58.473 59.018 0.069 0.000 1.650 49 C CB 1.099 28.867 27.740 0.048 0.000 2.257 49 C HN 0.659 nan 8.230 nan 0.000 0.505 50 T N 5.055 119.671 114.554 0.103 0.000 2.794 50 T HA 0.316 4.667 4.350 0.002 0.000 0.296 50 T C 0.301 175.069 174.700 0.113 0.000 0.949 50 T CA -0.055 62.120 62.100 0.125 0.000 1.101 50 T CB 0.049 68.996 68.868 0.130 0.000 0.905 50 T HN 0.354 nan 8.240 nan 0.000 0.516 51 I N 3.045 123.690 120.570 0.125 0.000 2.440 51 I HA 0.663 4.834 4.170 0.002 0.000 0.294 51 I C 0.957 177.159 176.117 0.143 0.000 0.995 51 I CA -0.167 61.201 61.300 0.113 0.000 1.306 51 I CB 0.767 38.827 38.000 0.099 0.000 1.407 51 I HN 0.812 nan 8.210 nan 0.000 0.501 52 G N 5.703 114.575 108.800 0.121 0.000 2.650 52 G HA2 0.445 4.406 3.960 0.002 0.000 0.310 52 G HA3 0.445 4.406 3.960 0.002 0.000 0.310 52 G C -2.646 172.322 174.900 0.114 0.000 1.270 52 G CA -0.375 44.812 45.100 0.146 0.000 0.810 52 G HN 0.267 nan 8.290 nan 0.000 0.493 53 P HA -0.075 nan 4.420 nan 0.000 0.216 53 P C 1.934 179.258 177.300 0.040 0.000 1.153 53 P CA 2.517 65.659 63.100 0.071 0.000 0.858 53 P CB 0.131 31.855 31.700 0.039 0.000 0.789 54 A N -0.782 122.057 122.820 0.032 0.000 2.119 54 A HA -0.028 4.293 4.320 0.002 0.000 0.217 54 A C 1.693 179.291 177.584 0.024 0.000 1.153 54 A CA 1.674 53.720 52.037 0.016 0.000 0.692 54 A CB -0.794 18.210 19.000 0.006 0.000 0.799 54 A HN 0.329 nan 8.150 nan 0.000 0.458 55 S N -2.324 113.398 115.700 0.038 0.000 3.031 55 S HA 0.280 4.751 4.470 0.002 0.000 0.253 55 S C 0.944 175.565 174.600 0.036 0.000 0.996 55 S CA -0.060 58.163 58.200 0.039 0.000 1.098 55 S CB -0.053 63.175 63.200 0.048 0.000 1.042 55 S HN 0.497 nan 8.310 nan 0.000 0.593 56 R N 2.543 123.061 120.500 0.029 0.000 2.161 56 R HA 0.130 4.471 4.340 0.002 0.000 0.213 56 R C 0.850 177.147 176.300 -0.005 0.000 1.055 56 R CA 0.915 57.019 56.100 0.006 0.000 0.996 56 R CB -0.025 30.272 30.300 -0.005 0.000 0.901 56 R HN 0.541 nan 8.270 nan 0.000 0.456 57 S N -0.724 114.979 115.700 0.005 0.000 2.572 57 S HA 0.014 4.485 4.470 0.002 0.000 0.279 57 S C 1.417 176.023 174.600 0.010 0.000 1.341 57 S CA -0.667 57.535 58.200 0.003 0.000 1.043 57 S CB 1.736 64.940 63.200 0.007 0.000 0.887 57 S HN -0.026 nan 8.310 nan 0.000 0.516 58 V N 2.381 122.298 119.914 0.005 0.000 2.332 58 V HA -0.180 3.941 4.120 0.002 0.000 0.248 58 V C 2.761 178.865 176.094 0.017 0.000 1.055 58 V CA 2.398 64.704 62.300 0.010 0.000 1.038 58 V CB -1.181 30.642 31.823 -0.001 0.000 0.651 58 V HN 1.077 nan 8.190 nan 0.000 0.450 59 E N 0.455 120.663 120.200 0.013 0.000 2.077 59 E HA -0.243 4.108 4.350 0.002 0.000 0.193 59 E C 2.267 178.888 176.600 0.035 0.000 0.989 59 E CA 1.955 58.366 56.400 0.018 0.000 0.800 59 E CB -0.143 29.564 29.700 0.012 0.000 0.746 59 E HN 0.793 nan 8.360 nan 0.000 0.452 60 T N -0.552 114.021 114.554 0.032 0.000 2.904 60 T HA -0.076 4.275 4.350 0.002 0.000 0.267 60 T C 1.975 176.707 174.700 0.053 0.000 1.059 60 T CA 0.425 62.549 62.100 0.040 0.000 1.137 60 T CB -0.134 68.752 68.868 0.030 0.000 0.879 60 T HN 0.043 nan 8.240 nan 0.000 0.467 61 L N 1.361 122.616 121.223 0.053 0.000 2.042 61 L HA 0.020 4.361 4.340 0.002 0.000 0.210 61 L C 2.608 179.541 176.870 0.106 0.000 1.076 61 L CA 1.767 56.647 54.840 0.066 0.000 0.749 61 L CB -1.075 41.019 42.059 0.059 0.000 0.893 61 L HN 0.393 nan 8.230 nan 0.000 0.432 62 K N -0.553 119.924 120.400 0.127 0.000 2.063 62 K HA -0.189 4.132 4.320 0.002 0.000 0.208 62 K C 1.909 178.639 176.600 0.217 0.000 1.048 62 K CA 1.148 57.576 56.287 0.236 0.000 0.928 62 K CB 0.022 32.614 32.500 0.153 0.000 0.713 62 K HN 0.245 nan 8.250 nan 0.000 0.442 63 E N 0.340 120.618 120.200 0.130 0.000 2.106 63 E HA -0.103 4.248 4.350 0.002 0.000 0.192 63 E C 2.007 178.647 176.600 0.066 0.000 0.984 63 E CA 0.910 57.368 56.400 0.096 0.000 0.806 63 E CB -0.056 29.688 29.700 0.073 0.000 0.750 63 E HN 0.303 nan 8.360 nan 0.000 0.458 64 M N 0.195 119.831 119.600 0.060 0.000 2.080 64 M HA -0.124 4.357 4.480 0.002 0.000 0.260 64 M C 2.481 178.788 176.300 0.011 0.000 1.068 64 M CA 1.201 56.523 55.300 0.037 0.000 1.109 64 M CB -0.802 31.821 32.600 0.038 0.000 1.342 64 M HN 0.090 nan 8.290 nan 0.000 0.405 65 I N 0.046 120.624 120.570 0.013 0.000 2.226 65 I HA -0.319 3.852 4.170 0.002 0.000 0.245 65 I C 2.346 178.393 176.117 -0.118 0.000 1.100 65 I CA 1.337 62.598 61.300 -0.064 0.000 1.374 65 I CB -0.453 37.512 38.000 -0.059 0.000 1.057 65 I HN 0.326 nan 8.210 nan 0.000 0.413 66 K N 0.362 120.717 120.400 -0.075 0.000 2.147 66 K HA -0.086 4.236 4.320 0.002 0.000 0.205 66 K C 2.161 178.741 176.600 -0.034 0.000 1.049 66 K CA 1.352 57.592 56.287 -0.079 0.000 0.936 66 K CB -0.152 32.353 32.500 0.009 0.000 0.722 66 K HN 0.167 nan 8.250 nan 0.000 0.446 67 S N -0.699 114.996 115.700 -0.008 0.000 2.489 67 S HA 0.016 4.487 4.470 0.002 0.000 0.228 67 S C 1.253 175.852 174.600 -0.002 0.000 0.995 67 S CA 0.963 59.166 58.200 0.005 0.000 0.934 67 S CB 0.484 63.697 63.200 0.021 0.000 0.771 67 S HN 0.640 nan 8.310 nan 0.000 0.522 68 G N 0.714 109.501 108.800 -0.022 0.000 2.370 68 G HA2 -0.156 3.805 3.960 0.002 0.000 0.174 68 G HA3 -0.156 3.805 3.960 0.002 0.000 0.174 68 G C 0.079 174.946 174.900 -0.055 0.000 1.002 68 G CA -0.249 44.837 45.100 -0.024 0.000 0.730 68 G HN 0.382 nan 8.290 nan 0.000 0.497 69 M N 1.271 120.836 119.600 -0.059 0.000 2.252 69 M HA 0.321 4.803 4.480 0.002 0.000 0.348 69 M C 0.941 177.140 176.300 -0.168 0.000 1.334 69 M CA 0.984 56.238 55.300 -0.077 0.000 1.071 69 M CB 0.155 32.731 32.600 -0.039 0.000 1.763 69 M HN 0.238 nan 8.290 nan 0.000 0.452 70 N N 2.536 121.095 118.700 -0.235 0.000 2.397 70 N HA 0.191 4.932 4.740 0.002 0.000 0.190 70 N C -1.081 174.224 175.510 -0.342 0.000 1.099 70 N CA -0.226 52.508 53.050 -0.526 0.000 0.876 70 N CB 1.049 39.042 38.487 -0.823 0.000 1.143 70 N HN 0.389 nan 8.380 nan 0.000 0.468 71 V N 0.806 120.640 119.914 -0.133 0.000 2.638 71 V HA 0.700 4.821 4.120 0.002 0.000 0.306 71 V C -1.012 175.094 176.094 0.020 0.000 1.052 71 V CA -1.195 61.096 62.300 -0.016 0.000 0.885 71 V CB 1.689 33.555 31.823 0.072 0.000 0.999 71 V HN 0.089 nan 8.190 nan 0.000 0.424 72 A N 4.637 127.471 122.820 0.023 0.000 2.249 72 A HA 0.742 5.063 4.320 0.002 0.000 0.314 72 A C -0.083 177.527 177.584 0.042 0.000 1.290 72 A CA -0.513 51.549 52.037 0.041 0.000 0.893 72 A CB 0.433 19.456 19.000 0.039 0.000 1.165 72 A HN 0.833 nan 8.150 nan 0.000 0.530 73 R N 3.120 123.672 120.500 0.087 0.000 2.346 73 R HA 0.596 4.937 4.340 0.002 0.000 0.311 73 R C -1.398 174.980 176.300 0.130 0.000 0.983 73 R CA -0.468 55.688 56.100 0.093 0.000 0.880 73 R CB 0.570 31.006 30.300 0.226 0.000 1.100 73 R HN 0.720 nan 8.270 nan 0.000 0.453 74 L N 4.075 125.377 121.223 0.131 0.000 2.280 74 L HA 0.335 4.676 4.340 0.002 0.000 0.287 74 L C -0.175 176.853 176.870 0.263 0.000 1.023 74 L CA -0.977 54.003 54.840 0.233 0.000 0.819 74 L CB 1.407 43.663 42.059 0.329 0.000 1.212 74 L HN 0.542 nan 8.230 nan 0.000 0.420 75 N N 2.562 121.413 118.700 0.251 0.000 2.415 75 N HA 0.143 4.884 4.740 0.002 0.000 0.246 75 N C 0.105 175.730 175.510 0.191 0.000 1.078 75 N CA -0.157 53.033 53.050 0.234 0.000 0.942 75 N CB 0.434 39.054 38.487 0.223 0.000 1.140 75 N HN 0.344 nan 8.380 nan 0.000 0.501 76 F N 0.891 120.801 119.950 -0.066 0.000 2.769 76 F HA 0.041 4.569 4.527 0.002 0.000 0.304 76 F C 1.928 177.729 175.800 0.002 0.000 1.158 76 F CA 0.073 58.034 58.000 -0.065 0.000 1.398 76 F CB -0.331 38.592 39.000 -0.128 0.000 1.094 76 F HN 0.486 nan 8.300 nan 0.000 0.553 77 S N -1.837 113.869 115.700 0.011 0.000 2.605 77 S HA 0.119 4.590 4.470 0.002 0.000 0.217 77 S C 0.159 174.531 174.600 -0.380 0.000 0.958 77 S CA 0.033 58.135 58.200 -0.162 0.000 0.919 77 S CB -0.418 62.645 63.200 -0.228 0.000 0.780 77 S HN 0.198 nan 8.310 nan 0.000 0.507 78 H N 0.343 119.466 119.070 0.088 0.000 2.930 78 H HA 0.609 5.166 4.556 0.002 0.000 0.371 78 H C 0.513 175.808 175.328 -0.055 0.000 1.169 78 H CA -0.146 55.903 56.048 0.002 0.000 1.157 78 H CB 1.201 30.952 29.762 -0.019 0.000 1.789 78 H HN 0.426 nan 8.280 nan 0.000 0.547 79 G N 1.266 110.005 108.800 -0.102 0.000 2.722 79 G HA2 -0.132 3.829 3.960 0.002 0.000 0.686 79 G HA3 -0.132 3.829 3.960 0.002 0.000 0.686 79 G C 0.109 174.886 174.900 -0.206 0.000 1.282 79 G CA -0.288 44.576 45.100 -0.393 0.000 0.817 79 G HN 0.872 nan 8.290 nan 0.000 0.605 80 T N -1.413 113.027 114.554 -0.190 0.000 2.824 80 T HA 0.534 4.885 4.350 0.002 0.000 0.277 80 T C 1.330 176.041 174.700 0.019 0.000 0.975 80 T CA 0.458 62.521 62.100 -0.062 0.000 0.966 80 T CB 1.238 70.079 68.868 -0.045 0.000 1.054 80 T HN 0.674 nan 8.240 nan 0.000 0.533 81 H N -0.596 118.379 119.070 -0.159 0.000 2.423 81 H HA -0.064 4.494 4.556 0.002 0.000 0.297 81 H C 2.302 177.576 175.328 -0.090 0.000 1.075 81 H CA 1.372 57.193 56.048 -0.378 0.000 1.342 81 H CB 0.306 29.783 29.762 -0.475 0.000 1.395 81 H HN 0.858 nan 8.280 nan 0.000 0.530 82 E N 0.828 121.110 120.200 0.137 0.000 2.072 82 E HA -0.224 4.127 4.350 0.002 0.000 0.191 82 E C 1.941 178.601 176.600 0.100 0.000 0.985 82 E CA 0.916 57.399 56.400 0.138 0.000 0.801 82 E CB -0.160 29.597 29.700 0.096 0.000 0.750 82 E HN 0.521 nan 8.360 nan 0.000 0.452 83 Y N 0.579 120.823 120.300 -0.094 0.000 2.163 83 Y HA -0.221 4.330 4.550 0.002 0.000 0.288 83 Y C 2.043 177.832 175.900 -0.186 0.000 1.136 83 Y CA 2.470 60.459 58.100 -0.184 0.000 1.147 83 Y CB -0.389 37.874 38.460 -0.327 0.000 0.987 83 Y HN 0.185 nan 8.280 nan 0.000 0.509 84 H N -0.695 118.385 119.070 0.017 0.000 2.357 84 H HA -0.055 4.502 4.556 0.002 0.000 0.301 84 H C 2.323 177.743 175.328 0.153 0.000 1.082 84 H CA 1.110 57.157 56.048 -0.001 0.000 1.342 84 H CB -0.269 29.448 29.762 -0.075 0.000 1.389 84 H HN 0.472 nan 8.280 nan 0.000 0.511 85 A N 0.868 123.937 122.820 0.414 0.000 1.940 85 A HA -0.277 4.044 4.320 0.002 0.000 0.219 85 A C 2.182 179.846 177.584 0.133 0.000 1.176 85 A CA 2.012 54.272 52.037 0.373 0.000 0.631 85 A CB -0.438 18.807 19.000 0.407 0.000 0.814 85 A HN 0.602 nan 8.150 nan 0.000 0.446 86 E N -0.966 119.250 120.200 0.027 0.000 2.107 86 E HA -0.124 4.227 4.350 0.002 0.000 0.191 86 E C 1.910 178.459 176.600 -0.086 0.000 0.982 86 E CA 1.396 57.767 56.400 -0.048 0.000 0.809 86 E CB -0.140 29.497 29.700 -0.106 0.000 0.756 86 E HN 0.532 nan 8.360 nan 0.000 0.459 87 T N 1.366 115.829 114.554 -0.151 0.000 2.684 87 T HA -0.150 4.201 4.350 0.002 0.000 0.267 87 T C 1.877 176.578 174.700 0.002 0.000 1.036 87 T CA 1.467 63.500 62.100 -0.112 0.000 1.148 87 T CB -0.216 68.591 68.868 -0.100 0.000 0.863 87 T HN 0.188 nan 8.240 nan 0.000 0.436 88 I N 0.916 121.524 120.570 0.064 0.000 2.208 88 I HA -0.226 3.945 4.170 0.002 0.000 0.245 88 I C 2.633 178.773 176.117 0.038 0.000 1.097 88 I CA 1.424 62.766 61.300 0.069 0.000 1.363 88 I CB -0.346 37.708 38.000 0.090 0.000 1.051 88 I HN 0.226 nan 8.210 nan 0.000 0.413 89 K N 1.003 121.420 120.400 0.029 0.000 2.063 89 K HA -0.234 4.087 4.320 0.002 0.000 0.208 89 K C 1.899 178.508 176.600 0.014 0.000 1.048 89 K CA 1.912 58.210 56.287 0.018 0.000 0.928 89 K CB -0.045 32.463 32.500 0.014 0.000 0.713 89 K HN 0.243 nan 8.250 nan 0.000 0.442 90 N N 0.414 119.116 118.700 0.003 0.000 2.142 90 N HA -0.123 4.618 4.740 0.002 0.000 0.186 90 N C 1.773 177.298 175.510 0.024 0.000 1.023 90 N CA 1.134 54.187 53.050 0.004 0.000 0.852 90 N CB -0.366 38.112 38.487 -0.015 0.000 0.998 90 N HN -0.004 nan 8.380 nan 0.000 0.424 91 V N 1.692 121.624 119.914 0.031 0.000 2.332 91 V HA -0.215 3.906 4.120 0.002 0.000 0.248 91 V C 2.254 178.384 176.094 0.060 0.000 1.055 91 V CA 1.590 63.918 62.300 0.047 0.000 1.038 91 V CB -0.338 31.513 31.823 0.046 0.000 0.651 91 V HN 0.322 nan 8.190 nan 0.000 0.450 92 R N -0.511 120.021 120.500 0.054 0.000 2.092 92 R HA -0.103 4.238 4.340 0.002 0.000 0.231 92 R C 2.371 178.713 176.300 0.070 0.000 1.119 92 R CA 1.748 57.889 56.100 0.068 0.000 0.970 92 R CB -0.814 29.517 30.300 0.051 0.000 0.864 92 R HN 0.492 nan 8.270 nan 0.000 0.440 93 T N 1.400 115.981 114.554 0.045 0.000 2.652 93 T HA -0.173 4.178 4.350 0.002 0.000 0.267 93 T C 2.040 176.760 174.700 0.034 0.000 1.039 93 T CA 1.642 63.760 62.100 0.029 0.000 1.153 93 T CB -0.295 68.579 68.868 0.011 0.000 0.863 93 T HN 0.388 nan 8.240 nan 0.000 0.428 94 A N 1.330 124.179 122.820 0.048 0.000 1.877 94 A HA -0.147 4.174 4.320 0.002 0.000 0.216 94 A C 2.583 180.263 177.584 0.159 0.000 1.186 94 A CA 2.236 54.314 52.037 0.068 0.000 0.620 94 A CB -1.354 17.702 19.000 0.095 0.000 0.822 94 A HN 0.492 nan 8.150 nan 0.000 0.443 95 T N 0.172 114.840 114.554 0.191 0.000 2.684 95 T HA -0.114 4.237 4.350 0.002 0.000 0.267 95 T C 1.649 176.589 174.700 0.401 0.000 1.036 95 T CA 1.553 63.819 62.100 0.277 0.000 1.148 95 T CB -0.262 68.713 68.868 0.178 0.000 0.863 95 T HN 0.458 nan 8.240 nan 0.000 0.436 96 E N 1.548 121.910 120.200 0.269 0.000 2.418 96 E HA -0.020 4.331 4.350 0.002 0.000 0.197 96 E C 2.424 179.097 176.600 0.121 0.000 1.026 96 E CA 0.606 57.146 56.400 0.234 0.000 0.862 96 E CB -0.500 29.266 29.700 0.111 0.000 0.799 96 E HN 0.671 nan 8.360 nan 0.000 0.518 97 S N -0.360 115.343 115.700 0.006 0.000 2.500 97 S HA -0.087 4.384 4.470 0.002 0.000 0.239 97 S C 1.376 175.801 174.600 -0.292 0.000 0.989 97 S CA 0.505 58.583 58.200 -0.204 0.000 0.951 97 S CB -0.388 62.584 63.200 -0.380 0.000 0.759 97 S HN 0.138 nan 8.310 nan 0.000 0.523 98 F N 0.958 121.008 119.950 0.167 0.000 2.695 98 F HA 0.587 5.115 4.527 0.003 0.000 0.303 98 F C 2.241 178.207 175.800 0.277 0.000 1.091 98 F CA -0.317 57.806 58.000 0.205 0.000 1.300 98 F CB -0.281 38.843 39.000 0.206 0.000 1.071 98 F HN 0.254 nan 8.300 nan 0.000 0.578 99 A N 0.104 123.101 122.820 0.295 0.000 2.070 99 A HA -0.174 4.148 4.320 0.002 0.000 0.220 99 A C 2.327 179.894 177.584 -0.029 0.000 1.159 99 A CA 1.712 53.727 52.037 -0.037 0.000 0.656 99 A CB -0.961 17.926 19.000 -0.189 0.000 0.800 99 A HN 0.353 nan 8.150 nan 0.000 0.453 100 S N -0.984 114.738 115.700 0.035 0.000 2.537 100 S HA -0.086 4.386 4.470 0.002 0.000 0.240 100 S C 0.391 175.021 174.600 0.050 0.000 0.981 100 S CA 1.019 59.232 58.200 0.022 0.000 0.948 100 S CB -0.145 63.068 63.200 0.021 0.000 0.759 100 S HN 0.451 nan 8.310 nan 0.000 0.531 101 D N 0.919 121.381 120.400 0.103 0.000 2.363 101 D HA 0.403 5.044 4.640 0.002 0.000 0.258 101 D C -2.427 173.986 176.300 0.187 0.000 1.259 101 D CA -2.285 51.793 54.000 0.129 0.000 0.921 101 D CB 1.643 42.527 40.800 0.140 0.000 1.201 101 D HN -0.076 nan 8.370 nan 0.000 0.524 102 P HA -0.066 nan 4.420 nan 0.000 0.218 102 P C 1.675 179.229 177.300 0.423 0.000 1.146 102 P CA 0.783 64.045 63.100 0.270 0.000 0.813 102 P CB 0.393 32.187 31.700 0.156 0.000 0.778 103 I N -1.543 119.224 120.570 0.327 0.000 2.315 103 I HA -0.167 4.004 4.170 0.002 0.000 0.248 103 I C 1.560 177.732 176.117 0.091 0.000 1.117 103 I CA 1.170 62.576 61.300 0.177 0.000 1.404 103 I CB -0.339 37.728 38.000 0.111 0.000 1.071 103 I HN -0.047 nan 8.210 nan 0.000 0.419 104 L N -0.855 120.450 121.223 0.137 0.000 2.590 104 L HA 0.096 4.437 4.340 0.002 0.000 0.227 104 L C 0.703 177.656 176.870 0.138 0.000 1.099 104 L CA 0.167 55.065 54.840 0.097 0.000 0.872 104 L CB -1.285 40.821 42.059 0.078 0.000 1.088 104 L HN 0.166 nan 8.230 nan 0.000 0.479 105 Y N 2.913 123.269 120.300 0.094 0.000 2.717 105 Y HA 0.039 4.590 4.550 0.002 0.000 0.330 105 Y C 0.498 176.414 175.900 0.027 0.000 1.217 105 Y CA 0.255 58.411 58.100 0.094 0.000 1.506 105 Y CB 0.292 38.833 38.460 0.135 0.000 1.268 105 Y HN 0.025 nan 8.280 nan 0.000 0.561 106 R N 7.744 127.863 120.500 -0.635 0.000 2.393 106 R HA 0.368 4.709 4.340 0.002 0.000 0.315 106 R C -2.604 173.229 176.300 -0.778 0.000 0.952 106 R CA -1.938 53.824 56.100 -0.563 0.000 0.842 106 R CB 1.213 31.281 30.300 -0.386 0.000 1.163 106 R HN 0.493 nan 8.270 nan 0.000 0.450 107 P HA 0.077 nan 4.420 nan 0.000 0.271 107 P C -0.920 176.371 177.300 -0.016 0.000 1.218 107 P CA -0.294 62.682 63.100 -0.208 0.000 0.780 107 P CB 0.849 32.544 31.700 -0.007 0.000 0.901 108 V N 1.889 121.803 119.914 -0.000 0.000 2.577 108 V HA 0.618 4.739 4.120 0.002 0.000 0.303 108 V C 0.217 176.350 176.094 0.065 0.000 1.042 108 V CA -0.785 61.517 62.300 0.002 0.000 0.872 108 V CB 1.539 33.342 31.823 -0.034 0.000 0.998 108 V HN 0.683 nan 8.190 nan 0.000 0.423 109 A N 4.411 127.282 122.820 0.085 0.000 2.257 109 A HA 0.889 5.210 4.320 0.002 0.000 0.289 109 A C -0.573 177.026 177.584 0.025 0.000 1.095 109 A CA -0.514 51.569 52.037 0.077 0.000 0.836 109 A CB 1.264 20.333 19.000 0.116 0.000 1.111 109 A HN 0.751 nan 8.150 nan 0.000 0.497 110 V N 0.315 120.227 119.914 -0.003 0.000 2.483 110 V HA 0.644 4.765 4.120 0.002 0.000 0.297 110 V C 0.147 176.166 176.094 -0.125 0.000 1.027 110 V CA -0.177 62.101 62.300 -0.037 0.000 0.855 110 V CB 1.175 32.987 31.823 -0.018 0.000 0.995 110 V HN 1.235 nan 8.190 nan 0.000 0.424 111 A N 5.137 127.827 122.820 -0.217 0.000 2.342 111 A HA 0.884 5.205 4.320 0.002 0.000 0.323 111 A C -1.031 176.292 177.584 -0.435 0.000 1.125 111 A CA -0.563 51.163 52.037 -0.518 0.000 0.785 111 A CB 1.391 19.733 19.000 -1.096 0.000 1.221 111 A HN 0.897 nan 8.150 nan 0.000 0.463 112 L N 2.441 123.391 121.223 -0.455 0.000 2.280 112 L HA 0.437 4.778 4.340 0.002 0.000 0.287 112 L C -1.062 175.617 176.870 -0.317 0.000 1.023 112 L CA -0.525 54.099 54.840 -0.360 0.000 0.819 112 L CB 1.085 42.875 42.059 -0.449 0.000 1.212 112 L HN 0.727 nan 8.230 nan 0.000 0.420 113 D N 4.103 124.433 120.400 -0.117 0.000 2.392 113 D HA 0.174 4.815 4.640 0.002 0.000 0.228 113 D C -0.092 176.250 176.300 0.070 0.000 1.074 113 D CA -0.177 53.859 54.000 0.060 0.000 0.838 113 D CB 1.478 42.405 40.800 0.211 0.000 1.067 113 D HN 0.604 nan 8.370 nan 0.000 0.511 114 T N 0.883 115.457 114.554 0.032 0.000 2.856 114 T HA 0.073 4.424 4.350 0.002 0.000 0.306 114 T C 1.278 176.051 174.700 0.122 0.000 1.062 114 T CA -0.396 61.737 62.100 0.056 0.000 1.083 114 T CB 1.910 70.801 68.868 0.037 0.000 0.984 114 T HN 0.437 nan 8.240 nan 0.000 0.542 115 K N 1.567 122.053 120.400 0.142 0.000 2.031 115 K HA 0.159 4.481 4.320 0.002 0.000 0.205 115 K C 1.317 178.026 176.600 0.181 0.000 1.049 115 K CA 1.042 57.411 56.287 0.135 0.000 0.939 115 K CB -1.106 31.461 32.500 0.112 0.000 0.717 115 K HN 1.125 nan 8.250 nan 0.000 0.438 116 G N 0.804 109.695 108.800 0.152 0.000 2.697 116 G HA2 -0.227 3.734 3.960 0.002 0.000 0.240 116 G HA3 -0.227 3.734 3.960 0.002 0.000 0.240 116 G C -2.329 172.614 174.900 0.071 0.000 1.346 116 G CA -0.092 45.111 45.100 0.171 0.000 0.887 116 G HN 0.313 nan 8.290 nan 0.000 0.569 117 P HA 0.180 nan 4.420 nan 0.000 0.231 117 P C 0.117 177.110 177.300 -0.511 0.000 1.756 117 P CA 0.603 63.548 63.100 -0.258 0.000 0.990 117 P CB -0.766 30.761 31.700 -0.288 0.000 1.973 118 E N 1.289 121.316 120.200 -0.288 0.000 2.250 118 E HA 0.579 4.930 4.350 0.002 0.000 0.265 118 E C -0.539 175.938 176.600 -0.205 0.000 1.033 118 E CA -1.175 55.051 56.400 -0.290 0.000 0.888 118 E CB 1.301 31.007 29.700 0.010 0.000 1.151 118 E HN 0.130 nan 8.360 nan 0.000 0.412 119 I N 1.069 121.532 120.570 -0.177 0.000 2.433 119 I HA 0.449 4.620 4.170 0.002 0.000 0.292 119 I C 0.018 176.117 176.117 -0.030 0.000 1.001 119 I CA -0.857 60.369 61.300 -0.123 0.000 1.119 119 I CB 1.466 39.370 38.000 -0.160 0.000 1.289 119 I HN 0.414 nan 8.210 nan 0.000 0.438 120 R N 2.701 123.200 120.500 -0.002 0.000 2.837 120 R HA 0.560 4.901 4.340 0.002 0.000 0.271 120 R C -0.382 175.956 176.300 0.062 0.000 0.993 120 R CA -0.817 55.317 56.100 0.057 0.000 0.931 120 R CB 2.461 32.825 30.300 0.107 0.000 1.206 120 R HN 0.723 nan 8.270 nan 0.000 0.474 121 T N -1.564 113.058 114.554 0.114 0.000 2.771 121 T HA 0.483 4.834 4.350 0.002 0.000 0.290 121 T C 0.829 175.733 174.700 0.341 0.000 1.005 121 T CA -0.381 61.821 62.100 0.170 0.000 0.944 121 T CB 1.124 70.077 68.868 0.142 0.000 1.147 121 T HN 0.601 nan 8.240 nan 0.000 0.534 122 G N -0.679 108.404 108.800 0.472 0.000 2.641 122 G HA2 0.593 4.554 3.960 0.002 0.000 0.239 122 G HA3 0.593 4.554 3.960 0.002 0.000 0.239 122 G C -0.683 174.327 174.900 0.183 0.000 1.402 122 G CA -1.239 44.111 45.100 0.416 0.000 1.046 122 G HN 0.793 nan 8.290 nan 0.000 0.565 123 L N 0.916 122.188 121.223 0.081 0.000 2.312 123 L HA 0.334 4.675 4.340 0.002 0.000 0.281 123 L C 0.043 176.940 176.870 0.046 0.000 1.070 123 L CA -0.841 54.025 54.840 0.044 0.000 0.805 123 L CB 1.421 43.478 42.059 -0.003 0.000 1.174 123 L HN 0.214 nan 8.230 nan 0.000 0.434 124 I N 2.313 122.908 120.570 0.042 0.000 2.696 124 I HA 0.033 4.204 4.170 0.002 0.000 0.284 124 I C 0.796 176.927 176.117 0.024 0.000 1.129 124 I CA -0.254 61.069 61.300 0.040 0.000 1.410 124 I CB 0.296 38.316 38.000 0.033 0.000 1.399 124 I HN 0.592 nan 8.210 nan 0.000 0.579 125 K N 3.721 124.137 120.400 0.027 0.000 2.579 125 K HA -0.051 4.271 4.320 0.002 0.000 0.277 125 K C 1.196 177.799 176.600 0.004 0.000 0.985 125 K CA 0.999 57.296 56.287 0.017 0.000 1.088 125 K CB -0.229 32.284 32.500 0.021 0.000 0.836 125 K HN 0.942 nan 8.250 nan 0.000 0.487 126 G N 2.264 111.061 108.800 -0.005 0.000 2.686 126 G HA2 -0.411 3.550 3.960 0.002 0.000 0.329 126 G HA3 -0.411 3.550 3.960 0.002 0.000 0.329 126 G C 0.455 175.347 174.900 -0.013 0.000 1.187 126 G CA 0.470 45.564 45.100 -0.011 0.000 0.965 126 G HN 0.709 nan 8.290 nan 0.000 0.549 127 S N 1.125 116.819 115.700 -0.010 0.000 2.580 127 S HA 0.420 4.891 4.470 0.002 0.000 0.261 127 S C 1.632 176.225 174.600 -0.011 0.000 1.366 127 S CA 0.990 59.183 58.200 -0.011 0.000 0.996 127 S CB 0.753 63.947 63.200 -0.009 0.000 0.902 127 S HN 1.831 nan 8.310 nan 0.000 0.566 128 G N 0.253 109.044 108.800 -0.016 0.000 3.126 128 G HA2 0.148 4.109 3.960 0.002 0.000 0.224 128 G HA3 0.148 4.109 3.960 0.002 0.000 0.224 128 G C 0.809 175.699 174.900 -0.016 0.000 1.142 128 G CA 0.216 45.306 45.100 -0.017 0.000 0.759 128 G HN 0.692 nan 8.290 nan 0.000 0.550 129 T N 0.683 115.229 114.554 -0.013 0.000 2.990 129 T HA 0.465 4.817 4.350 0.002 0.000 0.250 129 T C 1.435 176.133 174.700 -0.004 0.000 1.041 129 T CA 0.299 62.392 62.100 -0.012 0.000 1.010 129 T CB 0.602 69.462 68.868 -0.014 0.000 1.003 129 T HN 0.343 nan 8.240 nan 0.000 0.499 130 A N 1.863 124.682 122.820 -0.001 0.000 2.531 130 A HA 0.375 4.696 4.320 0.002 0.000 0.236 130 A C 0.227 177.818 177.584 0.010 0.000 1.062 130 A CA 0.239 52.278 52.037 0.004 0.000 0.760 130 A CB 0.208 19.211 19.000 0.004 0.000 0.995 130 A HN 0.446 nan 8.150 nan 0.000 0.501 131 E N -0.619 119.589 120.200 0.013 0.000 2.392 131 E HA 0.596 4.947 4.350 0.002 0.000 0.269 131 E C -1.101 175.510 176.600 0.019 0.000 0.924 131 E CA -0.873 55.538 56.400 0.018 0.000 0.784 131 E CB 2.248 31.958 29.700 0.017 0.000 1.292 131 E HN 0.741 nan 8.360 nan 0.000 0.447 132 V N -1.641 118.286 119.914 0.022 0.000 2.914 132 V HA 0.546 4.667 4.120 0.002 0.000 0.314 132 V C -0.613 175.493 176.094 0.020 0.000 1.084 132 V CA -0.921 61.391 62.300 0.021 0.000 0.963 132 V CB 1.993 33.830 31.823 0.024 0.000 1.025 132 V HN 0.514 nan 8.190 nan 0.000 0.432 133 E N 2.281 122.491 120.200 0.017 0.000 2.259 133 E HA 0.513 4.864 4.350 0.002 0.000 0.281 133 E C -1.375 175.234 176.600 0.015 0.000 1.027 133 E CA -0.379 56.030 56.400 0.016 0.000 0.838 133 E CB 1.849 31.556 29.700 0.013 0.000 1.066 133 E HN 0.616 nan 8.360 nan 0.000 0.401 134 L N 3.962 125.195 121.223 0.016 0.000 2.298 134 L HA 0.260 4.601 4.340 0.002 0.000 0.284 134 L C -0.008 176.869 176.870 0.011 0.000 1.013 134 L CA -0.244 54.604 54.840 0.013 0.000 0.824 134 L CB 1.064 43.132 42.059 0.014 0.000 1.221 134 L HN 0.216 nan 8.230 nan 0.000 0.418 135 K N 3.218 123.623 120.400 0.008 0.000 2.143 135 K HA 0.347 4.668 4.320 0.002 0.000 0.272 135 K C -0.276 176.327 176.600 0.005 0.000 1.001 135 K CA -0.868 55.423 56.287 0.007 0.000 0.915 135 K CB 1.411 33.915 32.500 0.006 0.000 1.047 135 K HN 0.339 nan 8.250 nan 0.000 0.458 136 K N 0.814 121.218 120.400 0.006 0.000 2.436 136 K HA -0.039 4.283 4.320 0.002 0.000 0.275 136 K C 0.786 177.387 176.600 0.002 0.000 0.999 136 K CA 1.241 57.531 56.287 0.004 0.000 0.980 136 K CB 0.171 32.675 32.500 0.007 0.000 0.919 136 K HN 0.799 nan 8.250 nan 0.000 0.484 137 G N 1.964 110.764 108.800 -0.001 0.000 2.284 137 G HA2 -0.342 3.619 3.960 0.002 0.000 0.247 137 G HA3 -0.342 3.619 3.960 0.002 0.000 0.247 137 G C 0.298 175.196 174.900 -0.003 0.000 1.012 137 G CA 0.233 45.332 45.100 -0.002 0.000 0.618 137 G HN 0.982 nan 8.290 nan 0.000 0.521 138 A N 0.331 123.149 122.820 -0.002 0.000 2.409 138 A HA 0.638 4.959 4.320 0.002 0.000 0.246 138 A C 0.991 178.572 177.584 -0.005 0.000 1.099 138 A CA 1.533 53.569 52.037 -0.002 0.000 0.789 138 A CB 0.065 19.064 19.000 -0.001 0.000 1.053 138 A HN 1.898 nan 8.150 nan 0.000 0.503 139 T N -1.404 113.147 114.554 -0.004 0.000 2.925 139 T HA 0.617 4.968 4.350 0.002 0.000 0.285 139 T C -0.681 174.016 174.700 -0.006 0.000 1.021 139 T CA -0.605 61.492 62.100 -0.005 0.000 1.042 139 T CB 1.161 70.028 68.868 -0.002 0.000 1.037 139 T HN 1.039 nan 8.240 nan 0.000 0.481 140 L N 1.002 122.221 121.223 -0.006 0.000 2.431 140 L HA 0.658 4.999 4.340 0.002 0.000 0.266 140 L C -0.766 176.103 176.870 -0.002 0.000 0.978 140 L CA -0.694 54.142 54.840 -0.007 0.000 0.822 140 L CB 2.116 44.172 42.059 -0.006 0.000 1.310 140 L HN 0.903 nan 8.230 nan 0.000 0.409 141 K N 5.229 125.621 120.400 -0.012 0.000 2.206 141 K HA 0.589 4.910 4.320 0.002 0.000 0.264 141 K C -1.307 175.291 176.600 -0.004 0.000 0.967 141 K CA -0.568 55.720 56.287 0.000 0.000 0.844 141 K CB 1.074 33.544 32.500 -0.050 0.000 1.099 141 K HN 0.711 nan 8.250 nan 0.000 0.441 142 I N 3.474 124.063 120.570 0.032 0.000 2.336 142 I HA 0.203 4.374 4.170 0.002 0.000 0.292 142 I C -0.220 175.924 176.117 0.044 0.000 0.991 142 I CA -0.459 60.851 61.300 0.017 0.000 1.227 142 I CB 1.989 39.986 38.000 -0.004 0.000 1.366 142 I HN 0.596 nan 8.210 nan 0.000 0.466 143 T N 6.371 120.940 114.554 0.026 0.000 2.908 143 T HA 0.452 4.803 4.350 0.002 0.000 0.290 143 T C 0.393 175.123 174.700 0.050 0.000 1.034 143 T CA -0.465 61.680 62.100 0.075 0.000 1.010 143 T CB 2.264 71.151 68.868 0.032 0.000 1.068 143 T HN 0.261 nan 8.240 nan 0.000 0.481 144 L N 0.643 121.916 121.223 0.084 0.000 2.766 144 L HA 0.318 4.659 4.340 0.002 0.000 0.242 144 L C 0.656 177.746 176.870 0.367 0.000 1.136 144 L CA 0.063 54.896 54.840 -0.011 0.000 0.933 144 L CB -0.198 41.828 42.059 -0.055 0.000 1.241 144 L HN 0.580 nan 8.230 nan 0.000 0.522 145 D N 0.076 120.736 120.400 0.434 0.000 2.348 145 D HA -0.026 4.615 4.640 0.002 0.000 0.259 145 D C 1.147 177.730 176.300 0.473 0.000 1.296 145 D CA 0.267 54.519 54.000 0.420 0.000 0.931 145 D CB 0.443 41.475 40.800 0.388 0.000 1.067 145 D HN -0.043 nan 8.370 nan 0.000 0.503 146 N N 3.046 121.954 118.700 0.347 0.000 2.405 146 N HA -0.208 4.533 4.740 0.002 0.000 0.189 146 N C 1.547 176.950 175.510 -0.178 0.000 1.021 146 N CA 1.032 54.089 53.050 0.012 0.000 0.891 146 N CB -0.134 38.377 38.487 0.040 0.000 0.955 146 N HN 0.552 nan 8.380 nan 0.000 0.443 147 A N -0.543 122.224 122.820 -0.088 0.000 2.024 147 A HA -0.144 4.177 4.320 0.002 0.000 0.220 147 A C 1.195 178.531 177.584 -0.414 0.000 1.164 147 A CA 1.087 52.956 52.037 -0.278 0.000 0.643 147 A CB -0.565 18.214 19.000 -0.368 0.000 0.806 147 A HN 0.421 nan 8.150 nan 0.000 0.451 148 Y N -0.166 120.052 120.300 -0.137 0.000 2.458 148 Y HA 0.143 4.694 4.550 0.002 0.000 0.256 148 Y C 2.179 177.910 175.900 -0.281 0.000 1.159 148 Y CA 0.304 58.332 58.100 -0.120 0.000 1.261 148 Y CB -0.493 37.992 38.460 0.042 0.000 1.119 148 Y HN 0.420 nan 8.280 nan 0.000 0.524 149 M N -0.503 118.703 119.600 -0.656 0.000 2.521 149 M HA -0.144 4.337 4.480 0.002 0.000 0.260 149 M C -0.077 175.970 176.300 -0.423 0.000 1.068 149 M CA 1.852 56.504 55.300 -1.079 0.000 1.060 149 M CB -0.320 31.072 32.600 -2.012 0.000 1.398 149 M HN 0.101 nan 8.290 nan 0.000 0.473 150 E N 0.879 120.930 120.200 -0.249 0.000 2.660 150 E HA 0.162 4.513 4.350 0.002 0.000 0.216 150 E C 0.005 176.575 176.600 -0.050 0.000 0.986 150 E CA -0.005 56.317 56.400 -0.129 0.000 1.037 150 E CB 0.353 29.970 29.700 -0.139 0.000 1.041 150 E HN 0.582 nan 8.360 nan 0.000 0.480 151 K N 0.123 120.524 120.400 0.000 0.000 2.618 151 K HA 0.312 4.633 4.320 0.002 0.000 0.207 151 K C -0.521 176.152 176.600 0.121 0.000 1.058 151 K CA -0.363 55.963 56.287 0.065 0.000 1.086 151 K CB 0.340 32.900 32.500 0.101 0.000 0.827 151 K HN -0.011 nan 8.250 nan 0.000 0.481 152 C N 3.256 122.621 119.300 0.109 0.000 2.642 152 C HA 0.127 4.588 4.460 0.002 0.000 0.420 152 C C 0.552 175.590 174.990 0.079 0.000 1.349 152 C CA -0.211 58.878 59.018 0.118 0.000 1.821 152 C CB -0.895 26.926 27.740 0.134 0.000 2.637 152 C HN 0.681 nan 8.230 nan 0.000 0.605 153 D N 0.644 121.083 120.400 0.065 0.000 2.759 153 D HA 0.165 4.806 4.640 0.002 0.000 0.321 153 D C 0.652 176.971 176.300 0.031 0.000 1.267 153 D CA -0.596 53.430 54.000 0.044 0.000 0.933 153 D CB 0.128 40.951 40.800 0.040 0.000 1.431 153 D HN 0.465 nan 8.370 nan 0.000 0.504 154 E N 0.193 120.406 120.200 0.022 0.000 2.396 154 E HA -0.189 4.162 4.350 0.002 0.000 0.200 154 E C 0.150 176.754 176.600 0.005 0.000 1.023 154 E CA 1.187 57.595 56.400 0.015 0.000 0.857 154 E CB -0.677 29.030 29.700 0.012 0.000 0.775 154 E HN 0.607 nan 8.360 nan 0.000 0.525 155 N N 0.243 118.943 118.700 0.000 0.000 2.407 155 N HA 0.167 4.908 4.740 0.002 0.000 0.182 155 N C 0.160 175.645 175.510 -0.040 0.000 1.079 155 N CA 0.228 53.268 53.050 -0.017 0.000 0.882 155 N CB 0.522 38.998 38.487 -0.019 0.000 1.106 155 N HN 0.157 nan 8.380 nan 0.000 0.461 156 I N -1.266 119.281 120.570 -0.038 0.000 2.534 156 I HA 0.483 4.654 4.170 0.002 0.000 0.288 156 I C -1.541 174.573 176.117 -0.005 0.000 1.077 156 I CA -1.214 60.038 61.300 -0.079 0.000 1.051 156 I CB 1.820 39.686 38.000 -0.223 0.000 1.234 156 I HN -0.249 nan 8.210 nan 0.000 0.425 157 L N 6.536 127.769 121.223 0.016 0.000 2.343 157 L HA 0.617 4.958 4.340 0.002 0.000 0.278 157 L C -1.463 175.492 176.870 0.141 0.000 0.996 157 L CA -0.293 54.599 54.840 0.086 0.000 0.831 157 L CB 1.426 43.518 42.059 0.055 0.000 1.232 157 L HN 0.877 nan 8.230 nan 0.000 0.413 158 W N 6.797 128.113 121.300 0.028 0.000 2.365 158 W HA 0.669 5.330 4.660 0.002 0.000 0.316 158 W C -1.475 175.078 176.519 0.057 0.000 1.164 158 W CA -0.434 56.943 57.345 0.053 0.000 1.204 158 W CB 0.865 30.382 29.460 0.095 0.000 1.213 158 W HN 0.461 nan 8.180 nan 0.000 0.539 159 L N 5.016 125.799 121.223 -0.732 0.000 2.309 159 L HA 0.325 4.666 4.340 0.002 0.000 0.261 159 L C 0.417 176.428 176.870 -1.432 0.000 1.021 159 L CA -0.904 53.510 54.840 -0.710 0.000 0.823 159 L CB 2.040 43.901 42.059 -0.330 0.000 1.366 159 L HN 0.525 nan 8.230 nan 0.000 0.423 160 D N -1.403 118.495 120.400 -0.837 0.000 2.363 160 D HA -0.057 4.584 4.640 0.002 0.000 0.214 160 D C -0.071 176.119 176.300 -0.183 0.000 1.093 160 D CA -0.001 53.637 54.000 -0.604 0.000 0.837 160 D CB 0.039 40.745 40.800 -0.157 0.000 0.948 160 D HN 0.257 nan 8.370 nan 0.000 0.507 161 Y N 1.909 122.026 120.300 -0.306 0.000 2.595 161 Y HA 0.365 4.917 4.550 0.002 0.000 0.347 161 Y C 0.857 176.656 175.900 -0.168 0.000 1.025 161 Y CA -1.345 56.644 58.100 -0.185 0.000 1.295 161 Y CB 0.868 39.234 38.460 -0.157 0.000 1.147 161 Y HN -0.347 nan 8.280 nan 0.000 0.515 162 K N 2.499 122.789 120.400 -0.182 0.000 2.152 162 K HA -0.119 4.202 4.320 0.002 0.000 0.206 162 K C 0.917 177.269 176.600 -0.414 0.000 1.048 162 K CA 1.418 57.560 56.287 -0.240 0.000 0.933 162 K CB 0.071 32.514 32.500 -0.096 0.000 0.721 162 K HN 0.539 nan 8.250 nan 0.000 0.447 163 N N 0.298 118.557 118.700 -0.735 0.000 2.314 163 N HA 0.063 4.804 4.740 0.002 0.000 0.200 163 N C 1.200 176.178 175.510 -0.888 0.000 1.135 163 N CA 0.040 52.685 53.050 -0.675 0.000 0.835 163 N CB 0.023 38.253 38.487 -0.428 0.000 0.989 163 N HN 0.180 nan 8.380 nan 0.000 0.478 164 I N 0.119 120.009 120.570 -1.134 0.000 2.113 164 I HA -0.407 3.764 4.170 0.002 0.000 0.242 164 I C 1.266 177.224 176.117 -0.265 0.000 1.064 164 I CA 1.417 62.371 61.300 -0.577 0.000 1.320 164 I CB 0.004 37.867 38.000 -0.228 0.000 1.028 164 I HN 0.136 nan 8.210 nan 0.000 0.406 165 C N 0.852 120.004 119.300 -0.247 0.000 2.409 165 C HA -0.141 4.320 4.460 0.002 0.000 0.284 165 C C 2.452 177.351 174.990 -0.152 0.000 1.354 165 C CA 0.946 59.856 59.018 -0.180 0.000 1.787 165 C CB -1.395 26.233 27.740 -0.188 0.000 1.900 165 C HN 0.485 nan 8.230 nan 0.000 0.520 166 K N 0.590 120.890 120.400 -0.165 0.000 2.361 166 K HA 0.020 4.341 4.320 0.002 0.000 0.196 166 K C 1.661 178.218 176.600 -0.073 0.000 1.039 166 K CA 0.963 57.181 56.287 -0.115 0.000 1.001 166 K CB 0.091 32.521 32.500 -0.117 0.000 0.795 166 K HN 0.569 nan 8.250 nan 0.000 0.495 167 V N -2.750 117.130 119.914 -0.057 0.000 3.644 167 V HA 0.169 4.290 4.120 0.002 0.000 0.267 167 V C 0.662 176.759 176.094 0.004 0.000 1.277 167 V CA -0.408 61.894 62.300 0.004 0.000 1.096 167 V CB 0.394 32.271 31.823 0.090 0.000 0.828 167 V HN -0.048 nan 8.190 nan 0.000 0.446 168 V N 0.935 120.838 119.914 -0.018 0.000 2.834 168 V HA 0.618 4.740 4.120 0.002 0.000 0.313 168 V C -0.300 175.771 176.094 -0.038 0.000 1.060 168 V CA -0.366 61.923 62.300 -0.019 0.000 0.989 168 V CB 2.023 33.834 31.823 -0.020 0.000 1.041 168 V HN 0.634 nan 8.190 nan 0.000 0.459 169 E N 2.063 122.244 120.200 -0.032 0.000 2.393 169 E HA 0.491 4.842 4.350 0.002 0.000 0.265 169 E C -1.441 175.135 176.600 -0.039 0.000 0.941 169 E CA -1.005 55.372 56.400 -0.038 0.000 0.801 169 E CB 2.234 31.917 29.700 -0.027 0.000 1.313 169 E HN 0.516 nan 8.360 nan 0.000 0.435 170 V N 1.277 121.167 119.914 -0.039 0.000 2.529 170 V HA 0.250 4.371 4.120 0.002 0.000 0.292 170 V C 1.157 177.235 176.094 -0.026 0.000 1.028 170 V CA 1.829 64.108 62.300 -0.036 0.000 1.074 170 V CB 0.277 32.080 31.823 -0.033 0.000 0.958 170 V HN 1.061 nan 8.190 nan 0.000 0.481 171 G N 3.912 112.696 108.800 -0.026 0.000 2.232 171 G HA2 -0.238 3.723 3.960 0.002 0.000 0.226 171 G HA3 -0.238 3.723 3.960 0.002 0.000 0.226 171 G C 0.515 175.402 174.900 -0.022 0.000 0.996 171 G CA 0.106 45.193 45.100 -0.021 0.000 0.626 171 G HN 0.714 nan 8.290 nan 0.000 0.509 172 S N 0.843 116.529 115.700 -0.023 0.000 2.563 172 S HA 0.425 4.896 4.470 0.002 0.000 0.284 172 S C 0.454 175.029 174.600 -0.041 0.000 1.331 172 S CA 0.443 58.631 58.200 -0.019 0.000 1.047 172 S CB 0.951 64.141 63.200 -0.016 0.000 0.859 172 S HN 0.436 nan 8.310 nan 0.000 0.514 173 K N 2.065 122.444 120.400 -0.036 0.000 2.156 173 K HA 0.567 4.888 4.320 0.002 0.000 0.271 173 K C -0.693 175.799 176.600 -0.180 0.000 0.995 173 K CA -0.043 56.163 56.287 -0.134 0.000 0.890 173 K CB 0.714 33.164 32.500 -0.084 0.000 1.073 173 K HN 0.424 nan 8.250 nan 0.000 0.454 174 I N 3.925 124.302 120.570 -0.321 0.000 2.466 174 I HA 0.302 4.474 4.170 0.002 0.000 0.289 174 I C -1.001 174.872 176.117 -0.408 0.000 1.026 174 I CA -1.013 60.153 61.300 -0.224 0.000 1.078 174 I CB 1.197 39.135 38.000 -0.103 0.000 1.249 174 I HN 0.459 nan 8.210 nan 0.000 0.429 175 Y N 5.010 125.320 120.300 0.018 0.000 2.360 175 Y HA 0.646 5.198 4.550 0.002 0.000 0.337 175 Y C -0.058 175.858 175.900 0.026 0.000 1.039 175 Y CA -0.847 57.267 58.100 0.023 0.000 1.109 175 Y CB 1.889 40.365 38.460 0.027 0.000 1.201 175 Y HN 0.156 nan 8.280 nan 0.000 0.458 176 V N 2.034 122.037 119.914 0.147 0.000 2.656 176 V HA 0.346 4.467 4.120 0.002 0.000 0.307 176 V C -0.900 175.261 176.094 0.111 0.000 1.051 176 V CA -1.237 61.127 62.300 0.107 0.000 0.893 176 V CB 1.696 33.557 31.823 0.063 0.000 0.999 176 V HN 0.832 nan 8.190 nan 0.000 0.426 177 D N 3.457 123.918 120.400 0.102 0.000 3.729 177 D HA -0.178 4.463 4.640 0.002 0.000 0.242 177 D C 0.272 176.627 176.300 0.092 0.000 1.091 177 D CA 1.279 55.334 54.000 0.092 0.000 1.096 177 D CB -0.939 39.907 40.800 0.077 0.000 0.901 177 D HN 1.059 nan 8.370 nan 0.000 0.416 178 D N 1.804 122.258 120.400 0.090 0.000 2.737 178 D HA -0.160 4.481 4.640 0.002 0.000 0.233 178 D C 1.162 177.501 176.300 0.064 0.000 1.155 178 D CA 2.809 56.852 54.000 0.071 0.000 0.667 178 D CB -1.110 39.724 40.800 0.058 0.000 1.060 178 D HN 1.418 nan 8.370 nan 0.000 0.427 179 G N -1.288 107.573 108.800 0.102 0.000 2.187 179 G HA2 -0.348 3.613 3.960 0.002 0.000 0.261 179 G HA3 -0.348 3.613 3.960 0.002 0.000 0.261 179 G C 1.046 176.046 174.900 0.166 0.000 1.000 179 G CA 0.601 45.774 45.100 0.121 0.000 0.718 179 G HN 0.565 nan 8.290 nan 0.000 0.519 180 L N -0.745 120.559 121.223 0.136 0.000 2.307 180 L HA 0.290 4.631 4.340 0.002 0.000 0.211 180 L C 1.183 178.128 176.870 0.125 0.000 1.099 180 L CA 0.369 55.277 54.840 0.113 0.000 0.816 180 L CB -0.029 42.075 42.059 0.075 0.000 0.952 180 L HN 0.181 nan 8.230 nan 0.000 0.455 181 I N 0.536 121.184 120.570 0.129 0.000 2.354 181 I HA 0.160 4.331 4.170 0.002 0.000 0.292 181 I C 0.188 176.340 176.117 0.057 0.000 0.989 181 I CA 0.100 61.448 61.300 0.080 0.000 1.188 181 I CB 1.491 39.522 38.000 0.051 0.000 1.342 181 I HN 0.042 nan 8.210 nan 0.000 0.457 182 S N 7.708 123.396 115.700 -0.021 0.000 2.501 182 S HA 0.848 5.319 4.470 0.002 0.000 0.301 182 S C -0.794 173.676 174.600 -0.216 0.000 1.096 182 S CA -0.783 57.261 58.200 -0.260 0.000 1.063 182 S CB 2.075 65.137 63.200 -0.230 0.000 1.042 182 S HN 0.455 nan 8.310 nan 0.000 0.494 183 L N 1.986 123.032 121.223 -0.294 0.000 2.381 183 L HA 0.599 4.940 4.340 0.002 0.000 0.268 183 L C -0.431 176.334 176.870 -0.174 0.000 0.997 183 L CA -0.654 54.083 54.840 -0.171 0.000 0.818 183 L CB 2.214 44.202 42.059 -0.119 0.000 1.310 183 L HN 0.771 nan 8.230 nan 0.000 0.416 184 Q N 1.763 121.500 119.800 -0.106 0.000 2.333 184 Q HA 0.437 4.778 4.340 0.002 0.000 0.268 184 Q C -1.312 174.656 176.000 -0.055 0.000 1.007 184 Q CA -0.700 55.054 55.803 -0.081 0.000 0.810 184 Q CB 2.303 31.006 28.738 -0.059 0.000 1.264 184 Q HN 0.480 nan 8.270 nan 0.000 0.452 185 V N 5.718 125.602 119.914 -0.051 0.000 2.485 185 V HA -0.031 4.090 4.120 0.002 0.000 0.287 185 V C 0.626 176.701 176.094 -0.031 0.000 1.022 185 V CA 0.319 62.594 62.300 -0.040 0.000 1.067 185 V CB 0.562 32.358 31.823 -0.045 0.000 0.967 185 V HN 0.812 nan 8.190 nan 0.000 0.479 186 K N 2.794 123.181 120.400 -0.022 0.000 2.172 186 K HA 0.213 4.534 4.320 0.002 0.000 0.203 186 K C 0.388 176.978 176.600 -0.017 0.000 1.040 186 K CA 0.661 56.940 56.287 -0.014 0.000 0.974 186 K CB 0.188 32.686 32.500 -0.003 0.000 0.857 186 K HN 0.585 nan 8.250 nan 0.000 0.464 187 Q N 1.072 120.864 119.800 -0.013 0.000 2.340 187 Q HA 0.295 4.636 4.340 0.002 0.000 0.268 187 Q C -0.821 175.126 176.000 -0.089 0.000 1.031 187 Q CA -0.323 55.463 55.803 -0.028 0.000 0.804 187 Q CB 2.627 31.378 28.738 0.021 0.000 1.286 187 Q HN -0.011 nan 8.270 nan 0.000 0.448 188 K N 1.514 121.834 120.400 -0.133 0.000 2.267 188 K HA 0.487 4.808 4.320 0.002 0.000 0.282 188 K C -0.130 176.252 176.600 -0.362 0.000 1.078 188 K CA -0.168 55.995 56.287 -0.207 0.000 0.903 188 K CB 0.638 33.048 32.500 -0.149 0.000 1.111 188 K HN 0.775 nan 8.250 nan 0.000 0.475 189 G N 1.826 110.218 108.800 -0.681 0.000 2.511 189 G HA2 0.411 4.372 3.960 0.002 0.000 0.316 189 G HA3 0.411 4.372 3.960 0.002 0.000 0.316 189 G C 0.783 175.220 174.900 -0.772 0.000 1.210 189 G CA -0.169 44.179 45.100 -1.254 0.000 0.969 189 G HN 0.688 nan 8.290 nan 0.000 0.492 190 A N 0.384 122.865 122.820 -0.565 0.000 1.842 190 A HA -0.089 4.232 4.320 0.002 0.000 0.217 190 A C 1.565 179.056 177.584 -0.155 0.000 1.206 190 A CA 2.429 54.342 52.037 -0.207 0.000 0.630 190 A CB -0.584 18.402 19.000 -0.023 0.000 0.839 190 A HN 0.722 nan 8.150 nan 0.000 0.447 191 D N -2.516 117.868 120.400 -0.026 0.000 2.696 191 D HA 0.437 5.078 4.640 0.002 0.000 0.269 191 D C -0.148 176.240 176.300 0.148 0.000 1.319 191 D CA -0.424 53.599 54.000 0.039 0.000 0.826 191 D CB -0.109 40.751 40.800 0.099 0.000 1.086 191 D HN 0.482 nan 8.370 nan 0.000 0.481 192 F N -1.516 118.404 119.950 -0.050 0.000 2.711 192 F HA 0.718 5.246 4.527 0.002 0.000 0.313 192 F C -2.187 173.578 175.800 -0.058 0.000 1.141 192 F CA -1.601 56.365 58.000 -0.056 0.000 0.941 192 F CB 1.297 40.267 39.000 -0.050 0.000 1.349 192 F HN -0.228 nan 8.300 nan 0.000 0.464 193 L N 2.392 123.703 121.223 0.147 0.000 2.470 193 L HA 0.609 4.950 4.340 0.002 0.000 0.268 193 L C -1.270 175.677 176.870 0.130 0.000 0.964 193 L CA -1.136 53.721 54.840 0.028 0.000 0.839 193 L CB 2.226 44.267 42.059 -0.031 0.000 1.276 193 L HN 0.607 nan 8.230 nan 0.000 0.403 194 V N 1.353 121.340 119.914 0.121 0.000 2.364 194 V HA 0.505 4.626 4.120 0.002 0.000 0.272 194 V C 0.515 176.629 176.094 0.033 0.000 1.036 194 V CA -0.326 62.034 62.300 0.101 0.000 0.880 194 V CB 1.005 32.898 31.823 0.117 0.000 0.991 194 V HN 0.884 nan 8.190 nan 0.000 0.460 195 T N 1.143 115.706 114.554 0.014 0.000 2.940 195 T HA 0.677 5.028 4.350 0.002 0.000 0.288 195 T C -0.703 173.990 174.700 -0.012 0.000 1.045 195 T CA -0.809 61.285 62.100 -0.010 0.000 1.018 195 T CB 2.486 71.339 68.868 -0.026 0.000 1.151 195 T HN 0.641 nan 8.240 nan 0.000 0.529 196 E N 0.969 121.156 120.200 -0.023 0.000 2.176 196 E HA 0.500 4.851 4.350 0.002 0.000 0.267 196 E C -0.954 175.627 176.600 -0.030 0.000 0.893 196 E CA -0.920 55.468 56.400 -0.020 0.000 0.761 196 E CB 1.669 31.358 29.700 -0.017 0.000 1.133 196 E HN 0.561 nan 8.360 nan 0.000 0.409 197 V N 5.302 125.202 119.914 -0.023 0.000 2.479 197 V HA -0.021 4.100 4.120 0.002 0.000 0.281 197 V C 0.985 177.066 176.094 -0.022 0.000 1.031 197 V CA 0.610 62.895 62.300 -0.025 0.000 1.038 197 V CB 0.865 32.681 31.823 -0.012 0.000 0.981 197 V HN 0.833 nan 8.190 nan 0.000 0.478 198 E N 3.310 123.491 120.200 -0.031 0.000 2.079 198 E HA 0.064 4.415 4.350 0.002 0.000 0.191 198 E C 0.194 176.794 176.600 0.001 0.000 0.961 198 E CA 0.529 56.919 56.400 -0.017 0.000 0.823 198 E CB 0.281 29.965 29.700 -0.027 0.000 0.789 198 E HN 0.728 nan 8.360 nan 0.000 0.459 199 N N 0.631 119.334 118.700 0.005 0.000 2.443 199 N HA 0.279 5.021 4.740 0.002 0.000 0.269 199 N C -0.397 175.125 175.510 0.021 0.000 0.985 199 N CA -0.517 52.547 53.050 0.024 0.000 0.921 199 N CB 2.013 40.530 38.487 0.050 0.000 1.195 199 N HN 0.032 nan 8.380 nan 0.000 0.492 200 G N 0.650 109.462 108.800 0.019 0.000 2.588 200 G HA2 0.713 4.674 3.960 0.002 0.000 0.278 200 G HA3 0.713 4.674 3.960 0.002 0.000 0.278 200 G C 0.073 174.988 174.900 0.025 0.000 1.307 200 G CA -0.061 45.050 45.100 0.018 0.000 1.016 200 G HN 0.706 nan 8.290 nan 0.000 0.503 201 G N -2.226 106.588 108.800 0.023 0.000 2.361 201 G HA2 0.388 4.349 3.960 0.002 0.000 0.305 201 G HA3 0.388 4.349 3.960 0.002 0.000 0.305 201 G C -0.645 174.271 174.900 0.026 0.000 1.367 201 G CA -0.273 44.843 45.100 0.026 0.000 0.951 201 G HN 0.979 nan 8.290 nan 0.000 0.615 202 S N -0.263 115.452 115.700 0.026 0.000 2.505 202 S HA 0.448 4.919 4.470 0.002 0.000 0.276 202 S C 0.127 174.746 174.600 0.031 0.000 1.274 202 S CA -0.264 57.951 58.200 0.025 0.000 1.053 202 S CB 1.166 64.379 63.200 0.023 0.000 0.919 202 S HN 0.915 nan 8.310 nan 0.000 0.490 203 L N 4.414 125.656 121.223 0.031 0.000 2.289 203 L HA 0.738 5.079 4.340 0.002 0.000 0.285 203 L C 0.534 177.427 176.870 0.038 0.000 1.049 203 L CA 0.244 55.107 54.840 0.038 0.000 0.804 203 L CB 0.589 42.672 42.059 0.040 0.000 1.195 203 L HN 0.677 nan 8.230 nan 0.000 0.428 204 G N 2.550 111.375 108.800 0.042 0.000 2.828 204 G HA2 0.559 4.521 3.960 0.002 0.000 0.244 204 G HA3 0.559 4.521 3.960 0.002 0.000 0.244 204 G C -1.035 173.894 174.900 0.049 0.000 1.365 204 G CA -0.610 44.513 45.100 0.037 0.000 1.041 204 G HN 0.630 nan 8.290 nan 0.000 0.560 205 S N -0.354 115.371 115.700 0.043 0.000 2.578 205 S HA 0.397 4.868 4.470 0.002 0.000 0.283 205 S C -0.263 174.383 174.600 0.075 0.000 1.195 205 S CA -0.579 57.656 58.200 0.058 0.000 1.050 205 S CB 1.241 64.463 63.200 0.037 0.000 1.012 205 S HN 0.557 nan 8.310 nan 0.000 0.511 206 K N 0.597 121.065 120.400 0.113 0.000 3.278 206 K HA -0.163 4.158 4.320 0.002 0.000 0.270 206 K C -0.680 176.007 176.600 0.144 0.000 0.955 206 K CA 0.542 56.915 56.287 0.144 0.000 0.723 206 K CB -1.109 31.475 32.500 0.140 0.000 1.382 206 K HN 0.315 nan 8.250 nan 0.000 0.461 207 K N 0.516 120.989 120.400 0.123 0.000 2.118 207 K HA 0.266 4.587 4.320 0.002 0.000 0.267 207 K C 0.882 177.548 176.600 0.111 0.000 0.991 207 K CA -0.190 56.166 56.287 0.115 0.000 0.916 207 K CB 1.233 33.788 32.500 0.092 0.000 1.041 207 K HN 0.330 nan 8.250 nan 0.000 0.455 208 G N 0.660 109.530 108.800 0.117 0.000 2.432 208 G HA2 0.317 4.278 3.960 0.002 0.000 0.239 208 G HA3 0.317 4.278 3.960 0.002 0.000 0.239 208 G C -0.464 174.490 174.900 0.090 0.000 1.291 208 G CA -0.356 44.807 45.100 0.104 0.000 0.863 208 G HN 0.230 nan 8.290 nan 0.000 0.560 209 V N 2.644 122.596 119.914 0.064 0.000 2.604 209 V HA 0.405 4.526 4.120 0.002 0.000 0.305 209 V C -0.429 175.697 176.094 0.053 0.000 1.043 209 V CA -1.066 61.270 62.300 0.060 0.000 0.888 209 V CB 2.074 33.913 31.823 0.025 0.000 0.995 209 V HN 0.789 nan 8.190 nan 0.000 0.429 210 N N 3.341 122.106 118.700 0.109 0.000 2.269 210 N HA 0.725 5.466 4.740 0.002 0.000 0.304 210 N C -1.108 174.485 175.510 0.138 0.000 1.072 210 N CA -0.614 52.502 53.050 0.110 0.000 0.802 210 N CB 2.204 40.776 38.487 0.142 0.000 1.348 210 N HN 0.582 nan 8.380 nan 0.000 0.484 211 L N 2.047 123.316 121.223 0.078 0.000 2.581 211 L HA 0.456 4.797 4.340 0.002 0.000 0.241 211 L C -2.430 174.490 176.870 0.083 0.000 1.265 211 L CA -1.659 53.230 54.840 0.082 0.000 0.954 211 L CB 0.733 42.818 42.059 0.043 0.000 1.269 211 L HN 0.252 nan 8.230 nan 0.000 0.475 212 P HA 0.122 nan 4.420 nan 0.000 0.264 212 P C 1.040 178.387 177.300 0.079 0.000 1.193 212 P CA 0.831 63.992 63.100 0.102 0.000 0.763 212 P CB 1.141 32.916 31.700 0.124 0.000 0.810 213 G N 2.283 111.113 108.800 0.051 0.000 2.383 213 G HA2 -0.240 3.721 3.960 0.002 0.000 0.229 213 G HA3 -0.240 3.721 3.960 0.002 0.000 0.229 213 G C 0.503 175.411 174.900 0.015 0.000 1.089 213 G CA 0.005 45.121 45.100 0.025 0.000 0.640 213 G HN 0.853 nan 8.290 nan 0.000 0.510 214 A N 0.648 123.484 122.820 0.026 0.000 2.445 214 A HA 0.712 5.034 4.320 0.002 0.000 0.242 214 A C 0.917 178.510 177.584 0.015 0.000 1.075 214 A CA 1.234 53.285 52.037 0.024 0.000 0.777 214 A CB 0.577 19.603 19.000 0.043 0.000 1.013 214 A HN 2.091 nan 8.150 nan 0.000 0.493 215 A N 2.589 125.419 122.820 0.018 0.000 3.015 215 A HA 0.478 4.799 4.320 0.002 0.000 0.293 215 A C 0.440 178.040 177.584 0.027 0.000 1.572 215 A CA -0.044 51.999 52.037 0.011 0.000 1.274 215 A CB -1.233 17.771 19.000 0.008 0.000 1.156 215 A HN 1.991 nan 8.150 nan 0.000 0.562 216 V N 0.302 120.210 119.914 -0.009 0.000 2.599 216 V HA 0.206 4.327 4.120 0.002 0.000 0.300 216 V C 0.305 176.384 176.094 -0.026 0.000 1.034 216 V CA 0.385 62.659 62.300 -0.044 0.000 1.115 216 V CB 0.423 32.065 31.823 -0.302 0.000 0.934 216 V HN 0.692 nan 8.190 nan 0.000 0.485 217 D N 3.529 123.977 120.400 0.080 0.000 2.388 217 D HA 0.222 4.864 4.640 0.002 0.000 0.221 217 D C 0.386 176.709 176.300 0.039 0.000 1.133 217 D CA -0.351 53.683 54.000 0.056 0.000 0.831 217 D CB -0.270 40.578 40.800 0.080 0.000 0.962 217 D HN 0.610 nan 8.370 nan 0.000 0.502 218 L N 0.440 121.643 121.223 -0.033 0.000 2.482 218 L HA 0.247 4.588 4.340 0.002 0.000 0.273 218 L C -1.733 175.114 176.870 -0.037 0.000 1.228 218 L CA -1.606 53.208 54.840 -0.044 0.000 0.827 218 L CB -0.128 41.828 42.059 -0.172 0.000 1.099 218 L HN -0.100 nan 8.230 nan 0.000 0.494 219 P HA 0.082 nan 4.420 nan 0.000 0.271 219 P C -0.096 177.203 177.300 -0.002 0.000 1.218 219 P CA -0.241 62.860 63.100 0.001 0.000 0.780 219 P CB 0.975 32.685 31.700 0.016 0.000 0.901 220 A N 2.708 125.535 122.820 0.012 0.000 1.877 220 A HA -0.026 4.295 4.320 0.002 0.000 0.216 220 A C 0.747 178.354 177.584 0.039 0.000 1.186 220 A CA 1.489 53.542 52.037 0.028 0.000 0.620 220 A CB -0.626 18.392 19.000 0.029 0.000 0.822 220 A HN 0.427 nan 8.150 nan 0.000 0.443 221 V N 1.454 121.389 119.914 0.034 0.000 2.305 221 V HA 0.350 4.471 4.120 0.002 0.000 0.275 221 V C 0.341 176.457 176.094 0.036 0.000 1.020 221 V CA -0.279 62.044 62.300 0.039 0.000 0.811 221 V CB 0.585 32.430 31.823 0.037 0.000 1.031 221 V HN 0.573 nan 8.190 nan 0.000 0.439 222 S N 2.628 118.351 115.700 0.039 0.000 2.641 222 S HA 0.256 4.727 4.470 0.002 0.000 0.261 222 S C 1.128 175.755 174.600 0.046 0.000 1.257 222 S CA 0.257 58.481 58.200 0.039 0.000 0.983 222 S CB 1.296 64.519 63.200 0.039 0.000 0.990 222 S HN 0.654 nan 8.310 nan 0.000 0.572 223 E N 0.757 120.985 120.200 0.046 0.000 2.106 223 E HA -0.130 4.221 4.350 0.002 0.000 0.192 223 E C 1.949 178.585 176.600 0.060 0.000 0.984 223 E CA 1.740 58.169 56.400 0.049 0.000 0.806 223 E CB -0.363 29.363 29.700 0.043 0.000 0.750 223 E HN 0.755 nan 8.360 nan 0.000 0.458 224 K N 0.006 120.444 120.400 0.063 0.000 2.097 224 K HA -0.144 4.177 4.320 0.002 0.000 0.205 224 K C 1.291 177.954 176.600 0.106 0.000 1.050 224 K CA 1.614 57.949 56.287 0.079 0.000 0.938 224 K CB -0.090 32.456 32.500 0.076 0.000 0.718 224 K HN 0.066 nan 8.250 nan 0.000 0.442 225 D N 1.010 121.461 120.400 0.085 0.000 2.144 225 D HA -0.139 4.502 4.640 0.002 0.000 0.199 225 D C 1.941 178.280 176.300 0.066 0.000 0.984 225 D CA 1.030 55.075 54.000 0.075 0.000 0.834 225 D CB -0.074 40.761 40.800 0.059 0.000 0.955 225 D HN 0.323 nan 8.370 nan 0.000 0.465 226 I N 0.861 121.471 120.570 0.068 0.000 2.179 226 I HA -0.268 3.903 4.170 0.002 0.000 0.242 226 I C 2.439 178.611 176.117 0.092 0.000 1.088 226 I CA 0.968 62.306 61.300 0.064 0.000 1.357 226 I CB -0.125 37.910 38.000 0.058 0.000 1.051 226 I HN -0.061 nan 8.210 nan 0.000 0.409 227 Q N 0.485 120.361 119.800 0.127 0.000 2.084 227 Q HA -0.198 4.143 4.340 0.002 0.000 0.202 227 Q C 1.814 177.994 176.000 0.300 0.000 0.978 227 Q CA 1.488 57.416 55.803 0.207 0.000 0.844 227 Q CB -0.474 28.377 28.738 0.189 0.000 0.898 227 Q HN 0.513 nan 8.270 nan 0.000 0.426 228 D N 0.232 120.781 120.400 0.247 0.000 2.144 228 D HA -0.083 4.559 4.640 0.002 0.000 0.200 228 D C 2.136 178.413 176.300 -0.037 0.000 0.978 228 D CA 0.596 54.669 54.000 0.122 0.000 0.833 228 D CB -0.119 40.720 40.800 0.065 0.000 0.961 228 D HN 0.197 nan 8.370 nan 0.000 0.470 229 L N 0.549 121.761 121.223 -0.017 0.000 2.056 229 L HA -0.137 4.204 4.340 0.002 0.000 0.207 229 L C 2.355 179.218 176.870 -0.011 0.000 1.078 229 L CA 1.137 55.948 54.840 -0.048 0.000 0.749 229 L CB -0.206 41.839 42.059 -0.022 0.000 0.901 229 L HN -0.055 nan 8.230 nan 0.000 0.433 230 K N -0.690 119.740 120.400 0.050 0.000 2.148 230 K HA -0.187 4.134 4.320 0.002 0.000 0.204 230 K C 2.048 178.678 176.600 0.050 0.000 1.050 230 K CA 1.287 57.605 56.287 0.051 0.000 0.942 230 K CB -0.214 32.338 32.500 0.087 0.000 0.724 230 K HN 0.103 nan 8.250 nan 0.000 0.446 231 F N 1.458 121.359 119.950 -0.081 0.000 2.134 231 F HA -0.132 4.396 4.527 0.002 0.000 0.299 231 F C 2.059 177.764 175.800 -0.159 0.000 1.097 231 F CA 1.734 59.644 58.000 -0.151 0.000 1.264 231 F CB -0.627 38.122 39.000 -0.418 0.000 1.001 231 F HN -0.009 nan 8.300 nan 0.000 0.479 232 G N 0.022 108.741 108.800 -0.136 0.000 2.421 232 G HA2 -0.225 3.736 3.960 0.002 0.000 0.216 232 G HA3 -0.225 3.736 3.960 0.002 0.000 0.216 232 G C 1.761 176.535 174.900 -0.210 0.000 1.171 232 G CA 1.250 46.216 45.100 -0.223 0.000 0.775 232 G HN 0.341 nan 8.290 nan 0.000 0.543 233 V N 1.002 120.831 119.914 -0.142 0.000 2.255 233 V HA -0.218 3.903 4.120 0.002 0.000 0.247 233 V C 2.717 178.728 176.094 -0.139 0.000 1.051 233 V CA 2.437 64.672 62.300 -0.109 0.000 1.018 233 V CB -0.698 31.088 31.823 -0.062 0.000 0.641 233 V HN 0.504 nan 8.190 nan 0.000 0.445 234 E N -0.287 119.811 120.200 -0.170 0.000 2.085 234 E HA -0.249 4.102 4.350 0.002 0.000 0.194 234 E C 2.168 178.615 176.600 -0.256 0.000 0.994 234 E CA 1.219 57.508 56.400 -0.186 0.000 0.801 234 E CB -0.181 29.408 29.700 -0.186 0.000 0.743 234 E HN 0.539 nan 8.360 nan 0.000 0.453 235 Q N 0.468 120.024 119.800 -0.407 0.000 2.444 235 Q HA -0.062 4.279 4.340 0.002 0.000 0.206 235 Q C -0.140 175.738 176.000 -0.204 0.000 0.948 235 Q CA 0.530 56.108 55.803 -0.376 0.000 0.946 235 Q CB 0.266 28.649 28.738 -0.591 0.000 1.027 235 Q HN 0.218 nan 8.270 nan 0.000 0.513 236 D N -0.141 120.162 120.400 -0.162 0.000 2.746 236 D HA -0.144 4.497 4.640 0.002 0.000 0.236 236 D C -0.215 176.033 176.300 -0.086 0.000 1.129 236 D CA 0.608 54.548 54.000 -0.099 0.000 0.691 236 D CB -1.309 39.450 40.800 -0.070 0.000 1.077 236 D HN 0.151 nan 8.370 nan 0.000 0.432 237 V N -2.910 116.937 119.914 -0.112 0.000 3.237 237 V HA 0.273 4.394 4.120 0.002 0.000 0.305 237 V C 1.444 177.495 176.094 -0.072 0.000 1.096 237 V CA 0.456 62.697 62.300 -0.098 0.000 1.130 237 V CB 1.151 32.891 31.823 -0.139 0.000 1.048 237 V HN 0.057 nan 8.190 nan 0.000 0.484 238 D N 1.884 122.247 120.400 -0.060 0.000 2.301 238 D HA 0.172 4.813 4.640 0.002 0.000 0.206 238 D C 0.643 176.924 176.300 -0.032 0.000 0.979 238 D CA 1.426 55.411 54.000 -0.026 0.000 0.874 238 D CB 0.490 41.295 40.800 0.009 0.000 0.968 238 D HN 0.817 nan 8.370 nan 0.000 0.510 239 M N -1.314 118.231 119.600 -0.092 0.000 2.603 239 M HA 0.479 4.960 4.480 0.002 0.000 0.275 239 M C -1.832 174.347 176.300 -0.202 0.000 1.226 239 M CA -0.914 54.333 55.300 -0.089 0.000 0.870 239 M CB 2.869 35.460 32.600 -0.014 0.000 1.716 239 M HN -0.428 nan 8.290 nan 0.000 0.482 240 V N 2.136 121.983 119.914 -0.111 0.000 2.495 240 V HA 0.565 4.686 4.120 0.002 0.000 0.298 240 V C -1.346 174.792 176.094 0.073 0.000 1.031 240 V CA -0.375 61.848 62.300 -0.128 0.000 0.871 240 V CB 1.959 33.738 31.823 -0.073 0.000 0.988 240 V HN 0.675 nan 8.190 nan 0.000 0.432 241 F N 3.463 123.385 119.950 -0.048 0.000 2.313 241 F HA 0.612 5.141 4.527 0.003 0.000 0.369 241 F C 0.730 176.501 175.800 -0.048 0.000 1.109 241 F CA -1.557 56.416 58.000 -0.044 0.000 1.132 241 F CB 0.906 39.884 39.000 -0.036 0.000 1.291 241 F HN 0.517 nan 8.300 nan 0.000 0.496 242 A N 2.794 125.689 122.820 0.125 0.000 2.347 242 A HA 0.493 4.814 4.320 0.002 0.000 0.287 242 A C 0.540 178.143 177.584 0.031 0.000 1.199 242 A CA -0.251 51.822 52.037 0.061 0.000 0.851 242 A CB -0.087 18.936 19.000 0.039 0.000 1.118 242 A HN 0.585 nan 8.150 nan 0.000 0.525 243 S N 1.323 117.045 115.700 0.036 0.000 2.585 243 S HA 0.401 4.872 4.470 0.002 0.000 0.273 243 S C 0.097 174.740 174.600 0.072 0.000 1.339 243 S CA -0.077 58.090 58.200 -0.055 0.000 1.028 243 S CB -0.290 62.906 63.200 -0.006 0.000 0.906 243 S HN 0.770 nan 8.310 nan 0.000 0.528 244 F N -0.630 119.320 119.950 -0.001 0.000 3.079 244 F HA -0.174 4.354 4.527 0.002 0.000 0.274 244 F C 0.323 176.118 175.800 -0.009 0.000 0.940 244 F CA -0.219 57.776 58.000 -0.009 0.000 0.932 244 F CB -1.581 37.407 39.000 -0.019 0.000 0.891 244 F HN 0.378 nan 8.300 nan 0.000 0.722 245 I N 1.225 121.848 120.570 0.088 0.000 2.598 245 I HA -0.029 4.142 4.170 0.002 0.000 0.284 245 I C 1.490 177.639 176.117 0.052 0.000 1.140 245 I CA 0.701 62.032 61.300 0.052 0.000 1.420 245 I CB 0.850 38.852 38.000 0.003 0.000 1.387 245 I HN 0.366 nan 8.210 nan 0.000 0.553 246 R N 5.095 125.621 120.500 0.044 0.000 2.344 246 R HA 0.162 4.503 4.340 0.002 0.000 0.209 246 R C -0.091 176.216 176.300 0.013 0.000 0.886 246 R CA 0.145 56.271 56.100 0.042 0.000 1.040 246 R CB 0.603 30.932 30.300 0.048 0.000 1.114 246 R HN 0.648 nan 8.270 nan 0.000 0.547 247 K N -2.512 117.877 120.400 -0.018 0.000 2.615 247 K HA 0.479 4.800 4.320 0.002 0.000 0.291 247 K C -0.047 176.487 176.600 -0.110 0.000 1.017 247 K CA -0.291 55.967 56.287 -0.048 0.000 0.882 247 K CB 0.875 33.358 32.500 -0.027 0.000 1.522 247 K HN -0.172 nan 8.250 nan 0.000 0.412 248 A N 1.019 123.746 122.820 -0.155 0.000 1.948 248 A HA -0.225 4.096 4.320 0.002 0.000 0.220 248 A C 2.111 179.421 177.584 -0.456 0.000 1.177 248 A CA 2.636 54.482 52.037 -0.319 0.000 0.636 248 A CB -1.277 17.560 19.000 -0.272 0.000 0.815 248 A HN 0.863 nan 8.150 nan 0.000 0.449 249 S N -0.063 115.522 115.700 -0.192 0.000 2.423 249 S HA -0.167 4.304 4.470 0.002 0.000 0.231 249 S C 1.335 175.910 174.600 -0.041 0.000 1.014 249 S CA 1.311 59.480 58.200 -0.051 0.000 0.965 249 S CB -0.453 62.773 63.200 0.043 0.000 0.785 249 S HN 0.538 nan 8.310 nan 0.000 0.495 250 D N 1.771 122.133 120.400 -0.063 0.000 2.117 250 D HA -0.030 4.611 4.640 0.002 0.000 0.197 250 D C 2.137 178.417 176.300 -0.033 0.000 0.987 250 D CA 1.074 55.059 54.000 -0.024 0.000 0.829 250 D CB -0.490 40.302 40.800 -0.013 0.000 0.961 250 D HN 0.372 nan 8.370 nan 0.000 0.460 251 V N 0.771 120.620 119.914 -0.107 0.000 2.358 251 V HA -0.238 3.883 4.120 0.002 0.000 0.246 251 V C 2.058 178.147 176.094 -0.008 0.000 1.047 251 V CA 1.644 63.889 62.300 -0.093 0.000 1.035 251 V CB -0.787 30.930 31.823 -0.177 0.000 0.658 251 V HN 0.320 nan 8.190 nan 0.000 0.452 252 H N -0.085 118.982 119.070 -0.004 0.000 2.353 252 H HA -0.164 4.393 4.556 0.002 0.000 0.300 252 H C 2.478 177.807 175.328 0.002 0.000 1.090 252 H CA 1.563 57.609 56.048 -0.003 0.000 1.327 252 H CB 0.120 29.880 29.762 -0.003 0.000 1.383 252 H HN 0.505 nan 8.280 nan 0.000 0.508 253 E N 0.324 120.598 120.200 0.123 0.000 2.058 253 E HA -0.166 4.185 4.350 0.002 0.000 0.194 253 E C 2.401 179.034 176.600 0.054 0.000 0.997 253 E CA 1.382 57.825 56.400 0.072 0.000 0.801 253 E CB 0.020 29.750 29.700 0.051 0.000 0.746 253 E HN 0.198 nan 8.360 nan 0.000 0.450 254 V N 1.469 121.410 119.914 0.045 0.000 2.332 254 V HA -0.291 3.830 4.120 0.002 0.000 0.248 254 V C 2.271 178.384 176.094 0.032 0.000 1.055 254 V CA 1.827 64.145 62.300 0.031 0.000 1.038 254 V CB -0.550 31.285 31.823 0.022 0.000 0.651 254 V HN 0.247 nan 8.190 nan 0.000 0.450 255 R N 0.220 120.749 120.500 0.050 0.000 2.081 255 R HA -0.204 4.137 4.340 0.002 0.000 0.235 255 R C 2.407 178.727 176.300 0.033 0.000 1.131 255 R CA 1.671 57.799 56.100 0.046 0.000 0.960 255 R CB -0.457 29.887 30.300 0.074 0.000 0.856 255 R HN 0.492 nan 8.270 nan 0.000 0.436 256 K N 1.090 121.513 120.400 0.038 0.000 2.057 256 K HA -0.096 4.225 4.320 0.002 0.000 0.207 256 K C 2.025 178.637 176.600 0.020 0.000 1.049 256 K CA 1.129 57.430 56.287 0.024 0.000 0.931 256 K CB 0.098 32.614 32.500 0.026 0.000 0.714 256 K HN -0.032 nan 8.250 nan 0.000 0.440 257 V N 1.791 121.719 119.914 0.024 0.000 2.343 257 V HA -0.247 3.874 4.120 0.002 0.000 0.247 257 V C 2.302 178.403 176.094 0.012 0.000 1.051 257 V CA 1.544 63.856 62.300 0.020 0.000 1.036 257 V CB -0.348 31.488 31.823 0.023 0.000 0.654 257 V HN 0.328 nan 8.190 nan 0.000 0.451 258 L N -0.347 120.880 121.223 0.007 0.000 2.093 258 L HA 0.134 4.475 4.340 0.002 0.000 0.208 258 L C 1.663 178.533 176.870 -0.001 0.000 1.085 258 L CA 1.026 55.864 54.840 -0.004 0.000 0.755 258 L CB -1.121 40.934 42.059 -0.007 0.000 0.904 258 L HN 0.584 nan 8.230 nan 0.000 0.435 259 G N -0.062 108.740 108.800 0.005 0.000 2.633 259 G HA2 -0.333 3.628 3.960 0.002 0.000 0.263 259 G HA3 -0.333 3.628 3.960 0.002 0.000 0.263 259 G C 0.661 175.561 174.900 0.000 0.000 1.310 259 G CA 0.309 45.411 45.100 0.004 0.000 0.914 259 G HN 0.203 nan 8.290 nan 0.000 0.569 260 E N 0.212 120.412 120.200 -0.001 0.000 2.058 260 E HA -0.125 4.226 4.350 0.002 0.000 0.194 260 E C 2.668 179.266 176.600 -0.004 0.000 0.997 260 E CA 1.763 58.162 56.400 -0.002 0.000 0.801 260 E CB -0.293 29.406 29.700 -0.002 0.000 0.746 260 E HN 0.605 nan 8.360 nan 0.000 0.450 261 K N -0.796 119.600 120.400 -0.006 0.000 2.147 261 K HA -0.078 4.243 4.320 0.002 0.000 0.205 261 K C 1.731 178.323 176.600 -0.014 0.000 1.049 261 K CA 1.134 57.415 56.287 -0.010 0.000 0.936 261 K CB -0.036 32.457 32.500 -0.012 0.000 0.722 261 K HN 0.061 nan 8.250 nan 0.000 0.446 262 G N 1.580 110.372 108.800 -0.013 0.000 3.502 262 G HA2 -0.046 3.915 3.960 0.002 0.000 0.267 262 G HA3 -0.046 3.915 3.960 0.002 0.000 0.267 262 G C 0.873 175.769 174.900 -0.007 0.000 1.090 262 G CA -0.374 44.716 45.100 -0.017 0.000 0.795 262 G HN 0.240 nan 8.290 nan 0.000 0.535 263 K N -0.056 120.343 120.400 -0.002 0.000 2.281 263 K HA -0.070 4.251 4.320 0.002 0.000 0.203 263 K C 1.288 177.894 176.600 0.010 0.000 1.046 263 K CA 1.225 57.514 56.287 0.004 0.000 0.938 263 K CB -0.078 32.424 32.500 0.003 0.000 0.737 263 K HN 0.122 nan 8.250 nan 0.000 0.458 264 N N 0.446 119.150 118.700 0.007 0.000 2.353 264 N HA 0.200 4.941 4.740 0.002 0.000 0.185 264 N C -0.269 175.253 175.510 0.019 0.000 1.098 264 N CA -0.014 53.045 53.050 0.016 0.000 0.872 264 N CB 0.247 38.742 38.487 0.012 0.000 0.970 264 N HN 0.166 nan 8.380 nan 0.000 0.467 265 I N 1.660 122.234 120.570 0.007 0.000 2.452 265 I HA 0.032 4.203 4.170 0.002 0.000 0.287 265 I C 0.126 176.252 176.117 0.015 0.000 1.079 265 I CA -0.506 60.794 61.300 0.000 0.000 1.387 265 I CB 0.581 38.566 38.000 -0.025 0.000 1.404 265 I HN -0.166 nan 8.210 nan 0.000 0.522 266 K N 7.605 128.023 120.400 0.031 0.000 2.379 266 K HA 0.353 4.675 4.320 0.002 0.000 0.284 266 K C -0.346 176.281 176.600 0.045 0.000 1.044 266 K CA 0.006 56.322 56.287 0.049 0.000 0.974 266 K CB 0.785 33.330 32.500 0.074 0.000 0.962 266 K HN 0.519 nan 8.250 nan 0.000 0.474 267 I N 4.750 125.345 120.570 0.041 0.000 2.312 267 I HA 0.154 4.325 4.170 0.002 0.000 0.290 267 I C 0.011 176.158 176.117 0.049 0.000 1.008 267 I CA -0.610 60.716 61.300 0.043 0.000 1.226 267 I CB 0.777 38.791 38.000 0.024 0.000 1.371 267 I HN 0.201 nan 8.210 nan 0.000 0.468 268 I N 5.613 126.244 120.570 0.101 0.000 2.330 268 I HA 0.207 4.378 4.170 0.002 0.000 0.286 268 I C 0.352 176.491 176.117 0.037 0.000 1.025 268 I CA -0.144 61.199 61.300 0.071 0.000 1.197 268 I CB 0.901 38.986 38.000 0.142 0.000 1.358 268 I HN 0.445 nan 8.210 nan 0.000 0.467 269 S N 6.408 122.098 115.700 -0.016 0.000 2.528 269 S HA 0.255 4.726 4.470 0.002 0.000 0.277 269 S C 0.317 174.890 174.600 -0.045 0.000 1.297 269 S CA -0.467 57.717 58.200 -0.027 0.000 1.052 269 S CB 0.686 63.853 63.200 -0.054 0.000 0.917 269 S HN 0.372 nan 8.310 nan 0.000 0.492 270 K N 2.711 123.077 120.400 -0.056 0.000 2.227 270 K HA 0.359 4.680 4.320 0.002 0.000 0.280 270 K C -0.675 175.873 176.600 -0.087 0.000 1.041 270 K CA -0.452 55.772 56.287 -0.105 0.000 0.905 270 K CB 0.658 33.065 32.500 -0.155 0.000 1.068 270 K HN 0.403 nan 8.250 nan 0.000 0.470 271 I N 4.281 124.813 120.570 -0.064 0.000 2.307 271 I HA 0.079 4.250 4.170 0.002 0.000 0.289 271 I C 0.601 176.668 176.117 -0.083 0.000 1.021 271 I CA 0.041 61.325 61.300 -0.027 0.000 1.224 271 I CB 0.644 38.671 38.000 0.045 0.000 1.376 271 I HN 0.803 nan 8.210 nan 0.000 0.470 272 E N 5.117 125.267 120.200 -0.083 0.000 2.945 272 E HA 0.170 4.521 4.350 0.002 0.000 0.196 272 E C -0.357 176.250 176.600 0.013 0.000 0.965 272 E CA -0.521 55.820 56.400 -0.097 0.000 1.270 272 E CB 0.504 30.049 29.700 -0.258 0.000 1.045 272 E HN 0.643 nan 8.360 nan 0.000 0.474 273 N N 0.024 118.754 118.700 0.048 0.000 2.732 273 N HA 0.043 4.784 4.740 0.002 0.000 0.259 273 N C 0.249 175.807 175.510 0.079 0.000 1.402 273 N CA -0.569 52.540 53.050 0.098 0.000 0.829 273 N CB 1.046 39.632 38.487 0.166 0.000 1.495 273 N HN -0.109 nan 8.380 nan 0.000 0.511 274 H N 0.183 119.264 119.070 0.018 0.000 2.387 274 H HA -0.045 4.512 4.556 0.002 0.000 0.299 274 H C 1.227 176.562 175.328 0.011 0.000 1.090 274 H CA 2.094 58.144 56.048 0.003 0.000 1.332 274 H CB 0.336 30.097 29.762 -0.001 0.000 1.386 274 H HN 0.806 nan 8.280 nan 0.000 0.516 275 E N -0.575 119.753 120.200 0.213 0.000 2.106 275 E HA -0.087 4.264 4.350 0.002 0.000 0.192 275 E C 2.384 179.050 176.600 0.110 0.000 0.984 275 E CA 0.747 57.233 56.400 0.144 0.000 0.806 275 E CB -0.229 29.522 29.700 0.084 0.000 0.750 275 E HN 0.550 nan 8.360 nan 0.000 0.458 276 G N 0.372 109.229 108.800 0.094 0.000 2.432 276 G HA2 -0.221 3.740 3.960 0.002 0.000 0.219 276 G HA3 -0.221 3.740 3.960 0.002 0.000 0.219 276 G C 1.602 176.572 174.900 0.117 0.000 1.135 276 G CA 0.878 46.030 45.100 0.087 0.000 0.767 276 G HN 0.208 nan 8.290 nan 0.000 0.550 277 V N 0.383 120.335 119.914 0.063 0.000 2.323 277 V HA -0.109 4.012 4.120 0.002 0.000 0.244 277 V C 2.887 179.018 176.094 0.063 0.000 1.041 277 V CA 1.846 64.152 62.300 0.010 0.000 1.025 277 V CB -0.460 31.273 31.823 -0.151 0.000 0.656 277 V HN 0.282 nan 8.190 nan 0.000 0.451 278 R N 0.051 120.604 120.500 0.089 0.000 2.091 278 R HA -0.070 4.271 4.340 0.002 0.000 0.238 278 R C 1.789 178.147 176.300 0.098 0.000 1.136 278 R CA 1.248 57.412 56.100 0.105 0.000 0.959 278 R CB -0.188 30.202 30.300 0.151 0.000 0.856 278 R HN 0.447 nan 8.270 nan 0.000 0.437 279 R N -0.120 120.437 120.500 0.095 0.000 2.721 279 R HA 0.054 4.395 4.340 0.002 0.000 0.296 279 R C 0.804 177.142 176.300 0.064 0.000 1.174 279 R CA -0.297 55.840 56.100 0.062 0.000 1.129 279 R CB 0.009 30.327 30.300 0.030 0.000 1.316 279 R HN 0.151 nan 8.270 nan 0.000 0.571 280 F N 2.086 122.019 119.950 -0.030 0.000 2.095 280 F HA -0.249 4.279 4.527 0.001 0.000 0.298 280 F C 1.580 177.356 175.800 -0.040 0.000 1.104 280 F CA 1.818 59.793 58.000 -0.042 0.000 1.232 280 F CB 0.172 39.140 39.000 -0.052 0.000 0.987 280 F HN 0.057 nan 8.300 nan 0.000 0.475 281 D N 0.270 120.653 120.400 -0.028 0.000 2.104 281 D HA -0.250 4.391 4.640 0.002 0.000 0.194 281 D C 2.170 178.352 176.300 -0.195 0.000 0.994 281 D CA 1.792 55.716 54.000 -0.127 0.000 0.830 281 D CB -0.646 40.159 40.800 0.009 0.000 0.959 281 D HN 0.672 nan 8.370 nan 0.000 0.452 282 E N 0.727 120.849 120.200 -0.130 0.000 2.204 282 E HA -0.129 4.222 4.350 0.002 0.000 0.194 282 E C 2.236 178.724 176.600 -0.186 0.000 0.989 282 E CA 0.570 56.898 56.400 -0.121 0.000 0.824 282 E CB -0.286 29.371 29.700 -0.072 0.000 0.756 282 E HN 0.269 nan 8.360 nan 0.000 0.477 283 I N 0.599 121.022 120.570 -0.245 0.000 2.252 283 I HA -0.200 3.971 4.170 0.002 0.000 0.245 283 I C 2.508 178.430 176.117 -0.326 0.000 1.102 283 I CA 0.475 61.615 61.300 -0.267 0.000 1.385 283 I CB -0.185 37.672 38.000 -0.238 0.000 1.064 283 I HN 0.209 nan 8.210 nan 0.000 0.414 284 L N 0.972 121.888 121.223 -0.513 0.000 2.046 284 L HA -0.222 4.119 4.340 0.002 0.000 0.208 284 L C 2.494 179.223 176.870 -0.235 0.000 1.077 284 L CA 1.924 56.488 54.840 -0.459 0.000 0.747 284 L CB -0.860 40.800 42.059 -0.666 0.000 0.896 284 L HN 0.222 nan 8.230 nan 0.000 0.432 285 E N 0.101 120.186 120.200 -0.192 0.000 2.085 285 E HA -0.213 4.139 4.350 0.002 0.000 0.194 285 E C 1.922 178.486 176.600 -0.059 0.000 0.994 285 E CA 1.478 57.820 56.400 -0.096 0.000 0.801 285 E CB -0.094 29.564 29.700 -0.069 0.000 0.743 285 E HN 0.587 nan 8.360 nan 0.000 0.453 286 A N 0.366 123.137 122.820 -0.082 0.000 2.119 286 A HA 0.075 4.396 4.320 0.002 0.000 0.216 286 A C 1.422 178.984 177.584 -0.036 0.000 1.152 286 A CA 0.370 52.386 52.037 -0.035 0.000 0.708 286 A CB 0.073 18.973 19.000 -0.167 0.000 0.805 286 A HN 0.175 nan 8.150 nan 0.000 0.460 287 S N -0.237 115.416 115.700 -0.078 0.000 2.730 287 S HA 0.318 4.789 4.470 0.002 0.000 0.284 287 S C 0.074 174.653 174.600 -0.034 0.000 1.153 287 S CA -0.529 57.636 58.200 -0.058 0.000 0.995 287 S CB 0.973 64.118 63.200 -0.092 0.000 1.058 287 S HN 0.375 nan 8.310 nan 0.000 0.552 288 D N 0.150 120.541 120.400 -0.015 0.000 2.301 288 D HA 0.258 4.899 4.640 0.002 0.000 0.206 288 D C 0.791 177.068 176.300 -0.038 0.000 0.979 288 D CA 0.574 54.575 54.000 0.001 0.000 0.874 288 D CB 0.419 41.238 40.800 0.032 0.000 0.968 288 D HN 0.616 nan 8.370 nan 0.000 0.510 289 G N -0.171 108.596 108.800 -0.055 0.000 2.600 289 G HA2 0.507 4.469 3.960 0.002 0.000 0.293 289 G HA3 0.507 4.469 3.960 0.002 0.000 0.293 289 G C -1.674 173.182 174.900 -0.075 0.000 1.408 289 G CA -0.498 44.548 45.100 -0.089 0.000 0.782 289 G HN -0.101 nan 8.290 nan 0.000 0.482 290 I N 0.476 121.002 120.570 -0.074 0.000 2.730 290 I HA 0.556 4.727 4.170 0.002 0.000 0.298 290 I C -0.463 175.592 176.117 -0.103 0.000 1.089 290 I CA -0.737 60.539 61.300 -0.041 0.000 1.041 290 I CB 2.074 40.130 38.000 0.092 0.000 1.235 290 I HN 0.601 nan 8.210 nan 0.000 0.423 291 M N 5.256 124.780 119.600 -0.127 0.000 2.253 291 M HA 0.450 4.931 4.480 0.002 0.000 0.314 291 M C -1.556 174.661 176.300 -0.137 0.000 1.019 291 M CA -0.692 54.486 55.300 -0.204 0.000 0.932 291 M CB 1.833 34.228 32.600 -0.341 0.000 1.606 291 M HN 0.256 nan 8.290 nan 0.000 0.430 292 V N 5.104 124.940 119.914 -0.131 0.000 2.313 292 V HA 0.285 4.406 4.120 0.002 0.000 0.252 292 V C 0.567 176.586 176.094 -0.125 0.000 1.112 292 V CA -0.351 61.880 62.300 -0.115 0.000 0.984 292 V CB 0.162 31.918 31.823 -0.111 0.000 1.157 292 V HN 0.870 nan 8.190 nan 0.000 0.493 293 A N 5.616 128.355 122.820 -0.135 0.000 2.915 293 A HA 0.330 4.651 4.320 0.002 0.000 0.292 293 A C 1.380 178.893 177.584 -0.118 0.000 1.632 293 A CA -0.413 51.537 52.037 -0.144 0.000 1.337 293 A CB -0.323 18.560 19.000 -0.195 0.000 1.111 293 A HN 0.878 nan 8.150 nan 0.000 0.569 294 R N 1.437 121.882 120.500 -0.092 0.000 2.237 294 R HA -0.044 4.297 4.340 0.002 0.000 0.219 294 R C 2.124 178.389 176.300 -0.058 0.000 1.080 294 R CA 1.111 57.168 56.100 -0.071 0.000 0.995 294 R CB -0.088 30.180 30.300 -0.053 0.000 0.875 294 R HN 0.640 nan 8.270 nan 0.000 0.462 295 G N 1.442 110.209 108.800 -0.054 0.000 2.552 295 G HA2 -0.276 3.685 3.960 0.002 0.000 0.216 295 G HA3 -0.276 3.685 3.960 0.002 0.000 0.216 295 G C 1.016 175.898 174.900 -0.030 0.000 1.240 295 G CA 1.056 46.137 45.100 -0.032 0.000 0.796 295 G HN 0.187 nan 8.290 nan 0.000 0.568 296 D N -0.023 120.352 120.400 -0.040 0.000 2.144 296 D HA -0.074 4.567 4.640 0.002 0.000 0.200 296 D C 2.504 178.795 176.300 -0.015 0.000 0.978 296 D CA 0.653 54.652 54.000 -0.002 0.000 0.833 296 D CB -0.102 40.688 40.800 -0.015 0.000 0.961 296 D HN 0.157 nan 8.370 nan 0.000 0.470 297 L N 1.098 122.289 121.223 -0.054 0.000 2.042 297 L HA -0.065 4.276 4.340 0.002 0.000 0.210 297 L C 2.181 179.014 176.870 -0.062 0.000 1.076 297 L CA 1.933 56.738 54.840 -0.059 0.000 0.749 297 L CB -0.874 41.134 42.059 -0.085 0.000 0.893 297 L HN 0.006 nan 8.230 nan 0.000 0.432 298 G N -1.101 107.662 108.800 -0.062 0.000 2.776 298 G HA2 -0.057 3.904 3.960 0.002 0.000 0.209 298 G HA3 -0.057 3.904 3.960 0.002 0.000 0.209 298 G C 1.253 176.095 174.900 -0.096 0.000 1.145 298 G CA 0.604 45.664 45.100 -0.067 0.000 0.791 298 G HN 0.379 nan 8.290 nan 0.000 0.530 299 I N -0.154 120.357 120.570 -0.099 0.000 3.300 299 I HA 0.121 4.292 4.170 0.002 0.000 0.279 299 I C 2.099 178.134 176.117 -0.138 0.000 1.172 299 I CA 0.301 61.494 61.300 -0.179 0.000 1.431 299 I CB -0.608 37.314 38.000 -0.131 0.000 1.240 299 I HN 0.046 nan 8.210 nan 0.000 0.453 300 E N 1.800 121.975 120.200 -0.043 0.000 2.150 300 E HA -0.003 4.348 4.350 0.002 0.000 0.193 300 E C 0.995 177.602 176.600 0.011 0.000 0.985 300 E CA 0.770 57.177 56.400 0.011 0.000 0.814 300 E CB 0.178 29.911 29.700 0.056 0.000 0.752 300 E HN 0.572 nan 8.360 nan 0.000 0.466 301 I N -2.654 117.898 120.570 -0.030 0.000 2.957 301 I HA 0.470 4.641 4.170 0.002 0.000 0.310 301 I C -2.657 173.430 176.117 -0.051 0.000 1.063 301 I CA -3.074 58.209 61.300 -0.029 0.000 1.033 301 I CB 1.950 39.892 38.000 -0.096 0.000 1.230 301 I HN -0.371 nan 8.210 nan 0.000 0.447 302 P HA 0.015 nan 4.420 nan 0.000 0.262 302 P C 0.515 177.794 177.300 -0.036 0.000 1.182 302 P CA 0.264 63.346 63.100 -0.031 0.000 0.761 302 P CB 0.924 32.619 31.700 -0.009 0.000 0.795 303 A N 4.508 127.308 122.820 -0.034 0.000 1.948 303 A HA -0.255 4.066 4.320 0.002 0.000 0.220 303 A C 1.612 179.212 177.584 0.027 0.000 1.177 303 A CA 1.870 53.897 52.037 -0.018 0.000 0.636 303 A CB -0.985 18.003 19.000 -0.019 0.000 0.815 303 A HN 0.594 nan 8.150 nan 0.000 0.449 304 E N 0.133 120.359 120.200 0.043 0.000 2.409 304 E HA -0.075 4.276 4.350 0.002 0.000 0.198 304 E C 1.444 178.133 176.600 0.148 0.000 1.024 304 E CA 1.205 57.671 56.400 0.110 0.000 0.861 304 E CB -0.155 29.598 29.700 0.089 0.000 0.788 304 E HN 0.681 nan 8.360 nan 0.000 0.521 305 K N -0.032 120.376 120.400 0.014 0.000 2.353 305 K HA 0.150 4.471 4.320 0.002 0.000 0.195 305 K C 1.460 177.931 176.600 -0.215 0.000 1.031 305 K CA 0.033 56.239 56.287 -0.136 0.000 1.079 305 K CB 0.598 33.013 32.500 -0.142 0.000 0.857 305 K HN -0.041 nan 8.250 nan 0.000 0.535 306 V N 1.938 121.805 119.914 -0.078 0.000 2.392 306 V HA -0.285 3.836 4.120 0.002 0.000 0.249 306 V C 2.060 178.100 176.094 -0.090 0.000 1.059 306 V CA 2.009 64.259 62.300 -0.083 0.000 1.051 306 V CB -0.681 31.130 31.823 -0.021 0.000 0.658 306 V HN 0.373 nan 8.190 nan 0.000 0.455 307 F N -0.230 119.673 119.950 -0.078 0.000 2.293 307 F HA -0.037 4.489 4.527 -0.001 0.000 0.300 307 F C 1.873 177.619 175.800 -0.089 0.000 1.086 307 F CA 1.255 59.210 58.000 -0.076 0.000 1.375 307 F CB -0.937 38.028 39.000 -0.059 0.000 1.045 307 F HN 0.073 nan 8.300 nan 0.000 0.516 308 L N 0.889 121.437 121.223 -1.126 0.000 2.027 308 L HA -0.077 4.264 4.340 0.002 0.000 0.206 308 L C 3.014 179.626 176.870 -0.429 0.000 1.074 308 L CA 1.197 55.532 54.840 -0.841 0.000 0.745 308 L CB -1.200 40.385 42.059 -0.790 0.000 0.898 308 L HN 0.324 nan 8.230 nan 0.000 0.433 309 A N -0.501 122.099 122.820 -0.366 0.000 1.933 309 A HA -0.275 4.046 4.320 0.002 0.000 0.218 309 A C 2.269 179.688 177.584 -0.276 0.000 1.175 309 A CA 1.840 53.694 52.037 -0.306 0.000 0.628 309 A CB -0.574 18.267 19.000 -0.266 0.000 0.814 309 A HN 0.506 nan 8.150 nan 0.000 0.444 310 Q N -0.130 119.547 119.800 -0.205 0.000 2.020 310 Q HA -0.214 4.127 4.340 0.002 0.000 0.202 310 Q C 1.918 177.831 176.000 -0.146 0.000 0.982 310 Q CA 2.017 57.731 55.803 -0.148 0.000 0.838 310 Q CB -0.151 28.546 28.738 -0.068 0.000 0.899 310 Q HN 0.658 nan 8.270 nan 0.000 0.423 311 K N -0.073 120.254 120.400 -0.121 0.000 2.148 311 K HA -0.102 4.219 4.320 0.002 0.000 0.204 311 K C 2.127 178.638 176.600 -0.148 0.000 1.050 311 K CA 1.139 57.367 56.287 -0.097 0.000 0.942 311 K CB -0.155 32.323 32.500 -0.036 0.000 0.724 311 K HN 0.321 nan 8.250 nan 0.000 0.446 312 M N 0.692 120.163 119.600 -0.215 0.000 2.132 312 M HA -0.125 4.356 4.480 0.002 0.000 0.263 312 M C 1.854 177.954 176.300 -0.333 0.000 1.065 312 M CA 1.794 56.943 55.300 -0.252 0.000 1.122 312 M CB -0.198 32.222 32.600 -0.300 0.000 1.365 312 M HN 0.188 nan 8.290 nan 0.000 0.411 313 M N -0.287 119.049 119.600 -0.440 0.000 2.132 313 M HA -0.165 4.316 4.480 0.002 0.000 0.263 313 M C 2.131 178.316 176.300 -0.193 0.000 1.065 313 M CA 1.385 56.361 55.300 -0.540 0.000 1.122 313 M CB -0.443 31.824 32.600 -0.555 0.000 1.365 313 M HN 0.243 nan 8.290 nan 0.000 0.411 314 I N -0.093 120.392 120.570 -0.142 0.000 2.226 314 I HA -0.182 3.989 4.170 0.002 0.000 0.245 314 I C 2.623 178.708 176.117 -0.053 0.000 1.100 314 I CA 1.375 62.631 61.300 -0.074 0.000 1.374 314 I CB -0.994 36.968 38.000 -0.065 0.000 1.057 314 I HN 0.353 nan 8.210 nan 0.000 0.413 315 G N 0.920 109.677 108.800 -0.072 0.000 2.459 315 G HA2 -0.243 3.718 3.960 0.002 0.000 0.217 315 G HA3 -0.243 3.718 3.960 0.002 0.000 0.217 315 G C 1.808 176.695 174.900 -0.020 0.000 1.183 315 G CA 0.552 45.622 45.100 -0.051 0.000 0.776 315 G HN 0.294 nan 8.290 nan 0.000 0.552 316 R N -0.647 119.849 120.500 -0.006 0.000 2.092 316 R HA -0.035 4.306 4.340 0.002 0.000 0.231 316 R C 2.687 179.051 176.300 0.107 0.000 1.119 316 R CA 1.169 57.319 56.100 0.083 0.000 0.970 316 R CB -0.660 29.767 30.300 0.211 0.000 0.864 316 R HN 0.395 nan 8.270 nan 0.000 0.440 317 C N 0.928 120.293 119.300 0.109 0.000 2.453 317 C HA -0.027 4.435 4.460 0.002 0.000 0.277 317 C C 2.272 177.269 174.990 0.011 0.000 1.262 317 C CA 0.502 59.561 59.018 0.069 0.000 1.718 317 C CB -1.001 26.772 27.740 0.054 0.000 2.031 317 C HN 0.502 nan 8.230 nan 0.000 0.480 318 N N 0.811 119.510 118.700 -0.002 0.000 2.104 318 N HA -0.112 4.629 4.740 0.002 0.000 0.190 318 N C 1.886 177.383 175.510 -0.021 0.000 1.024 318 N CA 1.124 54.166 53.050 -0.014 0.000 0.853 318 N CB -0.463 38.017 38.487 -0.012 0.000 1.008 318 N HN 0.512 nan 8.380 nan 0.000 0.424 319 R N 0.298 120.792 120.500 -0.011 0.000 2.081 319 R HA 0.025 4.366 4.340 0.002 0.000 0.235 319 R C 1.625 177.915 176.300 -0.017 0.000 1.131 319 R CA 1.275 57.366 56.100 -0.015 0.000 0.960 319 R CB -0.254 30.047 30.300 0.001 0.000 0.856 319 R HN 0.217 nan 8.270 nan 0.000 0.436 320 A N -0.456 122.363 122.820 -0.002 0.000 2.218 320 A HA 0.198 4.519 4.320 0.002 0.000 0.209 320 A C 1.266 178.849 177.584 -0.002 0.000 1.168 320 A CA 0.796 52.831 52.037 -0.002 0.000 0.804 320 A CB 0.116 19.116 19.000 0.000 0.000 0.834 320 A HN 0.450 nan 8.150 nan 0.000 0.482 321 G N -0.435 108.358 108.800 -0.011 0.000 2.176 321 G HA2 -0.259 3.702 3.960 0.002 0.000 0.252 321 G HA3 -0.259 3.702 3.960 0.002 0.000 0.252 321 G C 0.040 174.968 174.900 0.047 0.000 1.024 321 G CA 0.683 45.791 45.100 0.013 0.000 0.755 321 G HN 0.573 nan 8.290 nan 0.000 0.507 322 K N 0.399 120.791 120.400 -0.013 0.000 2.207 322 K HA 0.481 4.802 4.320 0.002 0.000 0.255 322 K C -2.542 173.948 176.600 -0.184 0.000 0.941 322 K CA -2.254 53.989 56.287 -0.073 0.000 0.825 322 K CB 1.940 34.409 32.500 -0.052 0.000 1.119 322 K HN -0.068 nan 8.250 nan 0.000 0.430 323 P HA -0.069 nan 4.420 nan 0.000 0.264 323 P C -1.070 176.103 177.300 -0.212 0.000 1.183 323 P CA -0.151 62.698 63.100 -0.418 0.000 0.763 323 P CB 0.573 31.917 31.700 -0.595 0.000 0.807 324 V N 5.455 125.269 119.914 -0.166 0.000 2.686 324 V HA 0.483 4.604 4.120 0.002 0.000 0.306 324 V C -0.825 175.195 176.094 -0.123 0.000 1.065 324 V CA -0.809 61.423 62.300 -0.113 0.000 0.894 324 V CB 1.412 33.197 31.823 -0.063 0.000 1.004 324 V HN 0.294 nan 8.190 nan 0.000 0.424 325 I N 6.376 126.858 120.570 -0.146 0.000 2.354 325 I HA 0.428 4.599 4.170 0.002 0.000 0.292 325 I C -0.102 175.933 176.117 -0.137 0.000 0.989 325 I CA -0.345 60.858 61.300 -0.161 0.000 1.188 325 I CB 1.535 39.375 38.000 -0.266 0.000 1.342 325 I HN 0.642 nan 8.210 nan 0.000 0.457 326 C N 6.799 126.039 119.300 -0.101 0.000 2.307 326 C HA 0.865 5.326 4.460 0.002 0.000 0.340 326 C C 0.404 175.343 174.990 -0.085 0.000 1.275 326 C CA -0.121 58.846 59.018 -0.084 0.000 1.811 326 C CB -0.642 27.065 27.740 -0.055 0.000 2.372 326 C HN 0.869 nan 8.230 nan 0.000 0.531 327 A N 4.587 127.353 122.820 -0.091 0.000 2.469 327 A HA 0.927 5.248 4.320 0.002 0.000 0.299 327 A C -0.097 177.453 177.584 -0.056 0.000 1.098 327 A CA -0.134 51.855 52.037 -0.081 0.000 0.737 327 A CB 0.989 19.916 19.000 -0.121 0.000 1.312 327 A HN 1.505 nan 8.150 nan 0.000 0.414 328 T N 1.074 115.608 114.554 -0.033 0.000 0.571 328 T HA -0.101 4.250 4.350 0.002 0.000 0.771 328 T C 0.114 174.809 174.700 -0.009 0.000 0.992 328 T CA 0.813 62.903 62.100 -0.017 0.000 4.060 328 T CB -1.336 67.515 68.868 -0.029 0.000 2.294 328 T HN 1.523 nan 8.240 nan 0.000 0.396 329 Q N -0.063 119.740 119.800 0.005 0.000 2.481 329 Q HA -0.268 4.073 4.340 0.002 0.000 0.258 329 Q C 1.558 177.561 176.000 0.006 0.000 0.961 329 Q CA 1.496 57.305 55.803 0.009 0.000 1.121 329 Q CB -1.071 27.670 28.738 0.006 0.000 1.503 329 Q HN 0.852 nan 8.270 nan 0.000 0.544 330 M N -0.630 118.972 119.600 0.004 0.000 2.175 330 M HA -0.110 4.371 4.480 0.002 0.000 0.264 330 M C 1.209 177.513 176.300 0.006 0.000 1.063 330 M CA 1.500 56.801 55.300 0.002 0.000 1.119 330 M CB 0.127 32.726 32.600 -0.001 0.000 1.377 330 M HN 0.249 nan 8.290 nan 0.000 0.415 331 L N -0.553 120.678 121.223 0.013 0.000 3.255 331 L HA 0.163 4.504 4.340 0.002 0.000 0.293 331 L C 1.194 178.079 176.870 0.025 0.000 1.302 331 L CA -0.468 54.382 54.840 0.017 0.000 0.977 331 L CB 0.188 42.259 42.059 0.020 0.000 1.390 331 L HN 0.057 nan 8.230 nan 0.000 0.588 332 E N 1.265 121.479 120.200 0.023 0.000 2.113 332 E HA -0.292 4.059 4.350 0.002 0.000 0.210 332 E C 2.209 178.830 176.600 0.036 0.000 1.040 332 E CA 2.235 58.652 56.400 0.029 0.000 0.847 332 E CB -0.079 29.635 29.700 0.023 0.000 0.755 332 E HN 0.576 nan 8.360 nan 0.000 0.459 333 S N -0.122 115.595 115.700 0.029 0.000 2.440 333 S HA -0.127 4.344 4.470 0.002 0.000 0.238 333 S C 1.935 176.565 174.600 0.050 0.000 1.010 333 S CA 1.129 59.349 58.200 0.033 0.000 0.972 333 S CB -0.323 62.888 63.200 0.018 0.000 0.774 333 S HN 0.230 nan 8.310 nan 0.000 0.501 334 M N 0.488 120.119 119.600 0.052 0.000 2.686 334 M HA 0.209 4.690 4.480 0.002 0.000 0.246 334 M C 1.546 177.942 176.300 0.160 0.000 1.096 334 M CA 0.550 55.901 55.300 0.084 0.000 1.076 334 M CB -0.485 32.150 32.600 0.057 0.000 1.504 334 M HN 0.358 nan 8.290 nan 0.000 0.524 335 I N 0.125 120.763 120.570 0.114 0.000 2.361 335 I HA -0.277 3.894 4.170 0.002 0.000 0.251 335 I C 2.197 178.393 176.117 0.132 0.000 1.133 335 I CA 1.159 62.521 61.300 0.103 0.000 1.413 335 I CB -0.121 37.918 38.000 0.065 0.000 1.073 335 I HN 0.219 nan 8.210 nan 0.000 0.424 336 K N 0.158 120.650 120.400 0.152 0.000 2.399 336 K HA 0.263 4.584 4.320 0.002 0.000 0.196 336 K C 0.162 176.941 176.600 0.299 0.000 1.103 336 K CA 0.366 56.758 56.287 0.176 0.000 0.986 336 K CB 0.653 33.212 32.500 0.099 0.000 0.952 336 K HN 0.204 nan 8.250 nan 0.000 0.541 337 K N 1.145 121.673 120.400 0.213 0.000 2.318 337 K HA 0.247 4.568 4.320 0.002 0.000 0.249 337 K C -2.117 174.290 176.600 -0.322 0.000 0.942 337 K CA -1.916 54.388 56.287 0.028 0.000 0.808 337 K CB 2.172 34.664 32.500 -0.013 0.000 1.189 337 K HN -0.272 nan 8.250 nan 0.000 0.428 338 P HA -0.065 nan 4.420 nan 0.000 0.237 338 P C -0.367 176.705 177.300 -0.380 0.000 1.178 338 P CA 0.766 63.274 63.100 -0.986 0.000 0.766 338 P CB 0.545 31.675 31.700 -0.950 0.000 0.876 339 R N 0.383 120.745 120.500 -0.230 0.000 2.744 339 R HA 0.513 4.854 4.340 0.002 0.000 0.279 339 R C -2.593 173.662 176.300 -0.074 0.000 0.977 339 R CA -2.453 53.574 56.100 -0.121 0.000 0.906 339 R CB 1.230 31.474 30.300 -0.094 0.000 1.197 339 R HN 0.047 nan 8.270 nan 0.000 0.463 340 P HA 0.178 nan 4.420 nan 0.000 0.280 340 P C -0.235 177.052 177.300 -0.022 0.000 1.272 340 P CA -0.303 62.782 63.100 -0.025 0.000 0.819 340 P CB 0.770 32.461 31.700 -0.016 0.000 1.122 341 T N -0.993 113.553 114.554 -0.014 0.000 2.754 341 T HA 0.211 4.562 4.350 0.002 0.000 0.286 341 T C 1.487 176.178 174.700 -0.015 0.000 0.997 341 T CA -0.611 61.482 62.100 -0.013 0.000 0.982 341 T CB 0.419 69.282 68.868 -0.008 0.000 1.027 341 T HN 0.206 nan 8.240 nan 0.000 0.529 342 R N 0.631 121.122 120.500 -0.016 0.000 2.115 342 R HA 0.078 4.419 4.340 0.002 0.000 0.230 342 R C 2.617 178.907 176.300 -0.017 0.000 1.111 342 R CA 1.314 57.404 56.100 -0.017 0.000 0.976 342 R CB -1.746 28.543 30.300 -0.018 0.000 0.870 342 R HN 0.836 nan 8.270 nan 0.000 0.445 343 A N 1.439 124.249 122.820 -0.017 0.000 1.930 343 A HA -0.151 4.170 4.320 0.002 0.000 0.217 343 A C 2.000 179.575 177.584 -0.015 0.000 1.175 343 A CA 1.249 53.275 52.037 -0.019 0.000 0.627 343 A CB -0.235 18.754 19.000 -0.018 0.000 0.815 343 A HN 0.350 nan 8.150 nan 0.000 0.443 344 E N -0.612 119.581 120.200 -0.011 0.000 2.072 344 E HA -0.073 4.278 4.350 0.002 0.000 0.191 344 E C 2.159 178.754 176.600 -0.007 0.000 0.985 344 E CA 0.716 57.111 56.400 -0.007 0.000 0.801 344 E CB -0.362 29.336 29.700 -0.004 0.000 0.750 344 E HN 0.590 nan 8.360 nan 0.000 0.452 345 G N 0.826 109.620 108.800 -0.010 0.000 2.418 345 G HA2 -0.326 3.635 3.960 0.002 0.000 0.217 345 G HA3 -0.326 3.635 3.960 0.002 0.000 0.217 345 G C 1.639 176.534 174.900 -0.008 0.000 1.158 345 G CA 1.034 46.129 45.100 -0.008 0.000 0.771 345 G HN 0.312 nan 8.290 nan 0.000 0.545 346 S N 0.464 116.156 115.700 -0.012 0.000 2.368 346 S HA -0.176 4.295 4.470 0.002 0.000 0.225 346 S C 2.057 176.651 174.600 -0.010 0.000 1.030 346 S CA 2.044 60.237 58.200 -0.013 0.000 0.999 346 S CB -0.440 62.748 63.200 -0.021 0.000 0.844 346 S HN 0.407 nan 8.310 nan 0.000 0.459 347 D N 0.284 120.678 120.400 -0.011 0.000 2.097 347 D HA -0.083 4.558 4.640 0.002 0.000 0.195 347 D C 1.909 178.206 176.300 -0.004 0.000 0.989 347 D CA 1.511 55.505 54.000 -0.009 0.000 0.827 347 D CB -0.315 40.480 40.800 -0.009 0.000 0.966 347 D HN 0.310 nan 8.370 nan 0.000 0.456 348 V N 0.782 120.695 119.914 -0.002 0.000 2.295 348 V HA -0.221 3.900 4.120 0.002 0.000 0.246 348 V C 2.593 178.691 176.094 0.005 0.000 1.049 348 V CA 1.835 64.136 62.300 0.001 0.000 1.024 348 V CB -1.022 30.802 31.823 0.003 0.000 0.648 348 V HN 0.352 nan 8.190 nan 0.000 0.447 349 A N 0.269 123.093 122.820 0.007 0.000 1.902 349 A HA -0.229 4.092 4.320 0.002 0.000 0.217 349 A C 2.080 179.675 177.584 0.018 0.000 1.181 349 A CA 2.011 54.056 52.037 0.013 0.000 0.623 349 A CB -0.650 18.357 19.000 0.010 0.000 0.818 349 A HN 0.600 nan 8.150 nan 0.000 0.443 350 N N 0.110 118.818 118.700 0.013 0.000 2.331 350 N HA -0.043 4.698 4.740 0.002 0.000 0.180 350 N C 1.860 177.378 175.510 0.014 0.000 1.019 350 N CA 1.151 54.211 53.050 0.017 0.000 0.881 350 N CB -0.303 38.189 38.487 0.008 0.000 0.972 350 N HN 0.492 nan 8.380 nan 0.000 0.435 351 A N 0.814 123.638 122.820 0.006 0.000 1.898 351 A HA -0.059 4.262 4.320 0.002 0.000 0.216 351 A C 2.508 180.093 177.584 0.002 0.000 1.181 351 A CA 1.072 53.108 52.037 -0.001 0.000 0.620 351 A CB -0.670 18.325 19.000 -0.009 0.000 0.819 351 A HN 0.075 nan 8.150 nan 0.000 0.442 352 V N 0.183 120.104 119.914 0.011 0.000 2.307 352 V HA -0.245 3.876 4.120 0.002 0.000 0.245 352 V C 2.566 178.674 176.094 0.024 0.000 1.045 352 V CA 1.956 64.267 62.300 0.019 0.000 1.024 352 V CB -0.781 31.058 31.823 0.027 0.000 0.651 352 V HN 0.569 nan 8.190 nan 0.000 0.449 353 L N -0.210 121.033 121.223 0.032 0.000 2.131 353 L HA -0.198 4.143 4.340 0.002 0.000 0.210 353 L C 2.315 179.200 176.870 0.025 0.000 1.092 353 L CA 1.434 56.300 54.840 0.044 0.000 0.759 353 L CB -0.777 41.326 42.059 0.072 0.000 0.903 353 L HN 0.334 nan 8.230 nan 0.000 0.435 354 D N 0.110 120.518 120.400 0.013 0.000 2.178 354 D HA -0.103 4.538 4.640 0.002 0.000 0.201 354 D C 1.681 177.975 176.300 -0.011 0.000 0.980 354 D CA 1.614 55.612 54.000 -0.004 0.000 0.842 354 D CB 0.017 40.812 40.800 -0.008 0.000 0.948 354 D HN 0.452 nan 8.370 nan 0.000 0.472 355 G N -0.798 108.000 108.800 -0.004 0.000 2.173 355 G HA2 -0.042 3.919 3.960 0.002 0.000 0.142 355 G HA3 -0.042 3.919 3.960 0.002 0.000 0.142 355 G C 0.316 175.210 174.900 -0.009 0.000 1.019 355 G CA 0.083 45.181 45.100 -0.002 0.000 0.699 355 G HN 0.535 nan 8.290 nan 0.000 0.495 356 A N 0.218 123.028 122.820 -0.016 0.000 2.520 356 A HA 0.505 4.826 4.320 0.002 0.000 0.245 356 A C 1.074 178.643 177.584 -0.024 0.000 1.072 356 A CA 1.238 53.256 52.037 -0.030 0.000 0.761 356 A CB 0.120 19.101 19.000 -0.033 0.000 1.004 356 A HN 0.331 nan 8.150 nan 0.000 0.499 357 D N 0.418 120.790 120.400 -0.047 0.000 2.149 357 D HA 0.040 4.681 4.640 0.002 0.000 0.201 357 D C 0.105 176.393 176.300 -0.020 0.000 0.972 357 D CA 1.409 55.386 54.000 -0.039 0.000 0.835 357 D CB 0.046 40.781 40.800 -0.109 0.000 0.966 357 D HN 0.547 nan 8.370 nan 0.000 0.476 358 C N 0.083 119.359 119.300 -0.040 0.000 3.090 358 C HA 0.641 5.102 4.460 0.002 0.000 0.305 358 C C -0.475 174.493 174.990 -0.038 0.000 1.292 358 C CA -1.300 57.703 59.018 -0.025 0.000 1.482 358 C CB 1.376 29.099 27.740 -0.029 0.000 1.897 358 C HN 0.213 nan 8.230 nan 0.000 0.469 359 I N -0.014 120.542 120.570 -0.022 0.000 2.846 359 I HA 0.832 5.003 4.170 0.002 0.000 0.307 359 I C -0.834 175.271 176.117 -0.020 0.000 1.053 359 I CA -0.802 60.483 61.300 -0.025 0.000 1.050 359 I CB 1.813 39.807 38.000 -0.010 0.000 1.239 359 I HN 0.742 nan 8.210 nan 0.000 0.439 360 M N 4.186 123.773 119.600 -0.023 0.000 2.619 360 M HA 0.648 5.129 4.480 0.002 0.000 0.297 360 M C -2.098 174.208 176.300 0.010 0.000 1.229 360 M CA -0.740 54.556 55.300 -0.006 0.000 0.860 360 M CB 2.853 35.435 32.600 -0.030 0.000 1.741 360 M HN 0.639 nan 8.290 nan 0.000 0.462 361 L N 1.346 122.588 121.223 0.031 0.000 2.386 361 L HA 0.542 4.883 4.340 0.002 0.000 0.271 361 L C -0.405 176.499 176.870 0.057 0.000 0.993 361 L CA -0.293 54.571 54.840 0.040 0.000 0.819 361 L CB 2.293 44.378 42.059 0.043 0.000 1.294 361 L HN 0.810 nan 8.230 nan 0.000 0.414 362 S N 0.854 116.587 115.700 0.056 0.000 3.128 362 S HA 0.167 4.638 4.470 0.002 0.000 0.171 362 S C 1.541 176.186 174.600 0.074 0.000 0.707 362 S CA 0.437 58.680 58.200 0.073 0.000 0.851 362 S CB -0.142 63.097 63.200 0.065 0.000 0.872 362 S HN 0.863 nan 8.310 nan 0.000 0.724 363 G N 1.338 110.178 108.800 0.067 0.000 2.450 363 G HA2 -0.192 3.769 3.960 0.002 0.000 0.220 363 G HA3 -0.192 3.769 3.960 0.002 0.000 0.220 363 G C 1.010 175.944 174.900 0.057 0.000 1.130 363 G CA 1.138 46.275 45.100 0.061 0.000 0.760 363 G HN 0.524 nan 8.290 nan 0.000 0.557 364 E N 0.069 120.304 120.200 0.058 0.000 2.160 364 E HA -0.097 4.254 4.350 0.002 0.000 0.195 364 E C 2.729 179.368 176.600 0.065 0.000 0.991 364 E CA 1.815 58.253 56.400 0.064 0.000 0.810 364 E CB -0.179 29.557 29.700 0.060 0.000 0.742 364 E HN 0.630 nan 8.360 nan 0.000 0.466 365 T N -3.009 111.583 114.554 0.063 0.000 3.018 365 T HA 0.358 4.709 4.350 0.002 0.000 0.246 365 T C 2.011 176.747 174.700 0.061 0.000 1.026 365 T CA 0.234 62.370 62.100 0.061 0.000 1.081 365 T CB 0.017 68.922 68.868 0.062 0.000 0.970 365 T HN 0.129 nan 8.240 nan 0.000 0.475 366 A N 3.130 125.992 122.820 0.070 0.000 1.898 366 A HA 0.060 4.381 4.320 0.002 0.000 0.216 366 A C 2.199 179.817 177.584 0.056 0.000 1.181 366 A CA 1.649 53.732 52.037 0.078 0.000 0.620 366 A CB -0.349 18.710 19.000 0.098 0.000 0.819 366 A HN 0.735 nan 8.150 nan 0.000 0.442 367 K N -2.056 118.368 120.400 0.041 0.000 2.558 367 K HA 0.262 4.583 4.320 0.002 0.000 0.215 367 K C 0.844 177.447 176.600 0.006 0.000 1.298 367 K CA 0.317 56.615 56.287 0.019 0.000 1.008 367 K CB -0.172 32.334 32.500 0.010 0.000 1.073 367 K HN 0.235 nan 8.250 nan 0.000 0.606 368 G N 1.260 110.070 108.800 0.018 0.000 2.699 368 G HA2 0.000 3.961 3.960 0.002 0.000 0.246 368 G HA3 0.000 3.961 3.960 0.002 0.000 0.246 368 G C -0.185 174.684 174.900 -0.053 0.000 1.219 368 G CA -0.181 44.925 45.100 0.010 0.000 0.866 368 G HN 0.157 nan 8.290 nan 0.000 0.572 369 D N -1.019 119.304 120.400 -0.129 0.000 2.340 369 D HA 0.047 4.688 4.640 0.002 0.000 0.220 369 D C -0.199 175.684 176.300 -0.695 0.000 1.039 369 D CA 0.869 54.627 54.000 -0.403 0.000 0.866 369 D CB 0.270 40.748 40.800 -0.537 0.000 0.913 369 D HN 0.374 nan 8.370 nan 0.000 0.523 370 Y N -0.366 119.945 120.300 0.018 0.000 2.624 370 Y HA 0.197 4.748 4.550 0.002 0.000 0.302 370 Y C -1.679 174.233 175.900 0.020 0.000 0.939 370 Y CA -1.798 56.313 58.100 0.018 0.000 1.116 370 Y CB 1.131 39.601 38.460 0.015 0.000 1.173 370 Y HN -0.111 nan 8.280 nan 0.000 0.631 371 P HA -0.202 nan 4.420 nan 0.000 0.215 371 P C 1.511 178.863 177.300 0.086 0.000 1.157 371 P CA 1.571 64.721 63.100 0.082 0.000 0.868 371 P CB 0.648 32.378 31.700 0.051 0.000 0.788 372 L N -0.620 120.656 121.223 0.088 0.000 2.042 372 L HA -0.182 4.159 4.340 0.002 0.000 0.210 372 L C 2.646 179.561 176.870 0.076 0.000 1.076 372 L CA 1.741 56.626 54.840 0.075 0.000 0.749 372 L CB -1.135 40.968 42.059 0.074 0.000 0.893 372 L HN -0.050 nan 8.230 nan 0.000 0.432 373 E N 0.338 120.600 120.200 0.105 0.000 2.110 373 E HA -0.164 4.187 4.350 0.002 0.000 0.193 373 E C 2.244 178.873 176.600 0.049 0.000 0.988 373 E CA 1.289 57.730 56.400 0.068 0.000 0.804 373 E CB -0.329 29.402 29.700 0.052 0.000 0.745 373 E HN 0.446 nan 8.360 nan 0.000 0.458 374 A N 0.382 123.245 122.820 0.071 0.000 1.898 374 A HA -0.133 4.188 4.320 0.002 0.000 0.216 374 A C 2.446 180.053 177.584 0.038 0.000 1.181 374 A CA 1.308 53.376 52.037 0.052 0.000 0.620 374 A CB -0.642 18.398 19.000 0.067 0.000 0.819 374 A HN 0.154 nan 8.150 nan 0.000 0.442 375 V N 0.085 120.023 119.914 0.041 0.000 2.307 375 V HA -0.268 3.853 4.120 0.002 0.000 0.245 375 V C 2.625 178.733 176.094 0.023 0.000 1.045 375 V CA 2.232 64.549 62.300 0.029 0.000 1.024 375 V CB -0.842 30.998 31.823 0.028 0.000 0.651 375 V HN 0.530 nan 8.190 nan 0.000 0.449 376 R N -0.753 119.762 120.500 0.026 0.000 2.091 376 R HA -0.216 4.125 4.340 0.002 0.000 0.238 376 R C 2.263 178.572 176.300 0.015 0.000 1.136 376 R CA 1.946 58.058 56.100 0.020 0.000 0.959 376 R CB -0.480 29.832 30.300 0.021 0.000 0.856 376 R HN 0.393 nan 8.270 nan 0.000 0.437 377 M N 1.162 120.769 119.600 0.013 0.000 2.117 377 M HA -0.168 4.313 4.480 0.002 0.000 0.262 377 M C 1.928 178.234 176.300 0.010 0.000 1.065 377 M CA 1.760 57.064 55.300 0.007 0.000 1.114 377 M CB -0.185 32.416 32.600 0.002 0.000 1.361 377 M HN 0.047 nan 8.290 nan 0.000 0.408 378 Q N -0.575 119.233 119.800 0.013 0.000 2.124 378 Q HA -0.223 4.118 4.340 0.002 0.000 0.202 378 Q C 1.940 177.949 176.000 0.015 0.000 0.977 378 Q CA 1.843 57.654 55.803 0.013 0.000 0.850 378 Q CB -0.490 28.256 28.738 0.014 0.000 0.901 378 Q HN 0.720 nan 8.270 nan 0.000 0.429 379 N N 0.683 119.394 118.700 0.017 0.000 2.084 379 N HA -0.154 4.587 4.740 0.002 0.000 0.190 379 N C 1.698 177.220 175.510 0.020 0.000 1.030 379 N CA 1.079 54.142 53.050 0.022 0.000 0.849 379 N CB -0.175 38.326 38.487 0.023 0.000 1.012 379 N HN 0.129 nan 8.380 nan 0.000 0.423 380 L N 0.066 121.298 121.223 0.015 0.000 1.994 380 L HA -0.135 4.206 4.340 0.002 0.000 0.208 380 L C 2.273 179.150 176.870 0.012 0.000 1.071 380 L CA 1.135 55.982 54.840 0.012 0.000 0.745 380 L CB -0.523 41.540 42.059 0.007 0.000 0.892 380 L HN 0.266 nan 8.230 nan 0.000 0.431 381 I N -0.141 120.435 120.570 0.011 0.000 2.226 381 I HA -0.272 3.899 4.170 0.002 0.000 0.245 381 I C 2.848 178.975 176.117 0.017 0.000 1.100 381 I CA 1.123 62.429 61.300 0.011 0.000 1.374 381 I CB -0.555 37.450 38.000 0.007 0.000 1.057 381 I HN 0.197 nan 8.210 nan 0.000 0.413 382 A N 0.870 123.702 122.820 0.019 0.000 1.892 382 A HA -0.287 4.034 4.320 0.002 0.000 0.218 382 A C 2.447 180.049 177.584 0.031 0.000 1.188 382 A CA 2.134 54.186 52.037 0.026 0.000 0.631 382 A CB -0.735 18.282 19.000 0.027 0.000 0.822 382 A HN 0.349 nan 8.150 nan 0.000 0.447 383 R N -0.619 119.897 120.500 0.026 0.000 2.081 383 R HA -0.140 4.201 4.340 0.002 0.000 0.235 383 R C 2.097 178.415 176.300 0.030 0.000 1.131 383 R CA 1.580 57.695 56.100 0.024 0.000 0.960 383 R CB -0.179 30.130 30.300 0.015 0.000 0.856 383 R HN 0.545 nan 8.270 nan 0.000 0.436 384 E N 0.068 120.283 120.200 0.025 0.000 2.077 384 E HA -0.177 4.174 4.350 0.002 0.000 0.193 384 E C 1.884 178.506 176.600 0.037 0.000 0.989 384 E CA 1.350 57.765 56.400 0.025 0.000 0.800 384 E CB -0.220 29.489 29.700 0.014 0.000 0.746 384 E HN 0.457 nan 8.360 nan 0.000 0.452 385 A N 1.361 124.204 122.820 0.038 0.000 1.930 385 A HA -0.191 4.130 4.320 0.002 0.000 0.217 385 A C 2.020 179.646 177.584 0.071 0.000 1.175 385 A CA 1.435 53.501 52.037 0.048 0.000 0.627 385 A CB -0.449 18.575 19.000 0.039 0.000 0.815 385 A HN 0.188 nan 8.150 nan 0.000 0.443 386 E N -0.147 120.097 120.200 0.074 0.000 2.118 386 E HA -0.148 4.203 4.350 0.002 0.000 0.195 386 E C 2.145 178.848 176.600 0.172 0.000 0.992 386 E CA 1.136 57.600 56.400 0.107 0.000 0.804 386 E CB -0.268 29.486 29.700 0.091 0.000 0.741 386 E HN 0.636 nan 8.360 nan 0.000 0.458 387 A N 0.847 123.751 122.820 0.140 0.000 2.014 387 A HA 0.080 4.401 4.320 0.002 0.000 0.218 387 A C 2.197 179.897 177.584 0.193 0.000 1.163 387 A CA 1.176 53.315 52.037 0.170 0.000 0.652 387 A CB -0.195 18.866 19.000 0.101 0.000 0.808 387 A HN 0.259 nan 8.150 nan 0.000 0.449 388 A N -0.580 122.326 122.820 0.143 0.000 2.238 388 A HA 0.362 4.683 4.320 0.002 0.000 0.208 388 A C 0.801 178.550 177.584 0.275 0.000 1.177 388 A CA -0.219 51.908 52.037 0.150 0.000 0.804 388 A CB -0.435 18.604 19.000 0.065 0.000 0.823 388 A HN 0.453 nan 8.150 nan 0.000 0.482 389 I N -0.174 120.493 120.570 0.161 0.000 2.692 389 I HA -0.060 4.111 4.170 0.002 0.000 0.284 389 I C 0.271 176.396 176.117 0.013 0.000 1.159 389 I CA -0.137 61.167 61.300 0.006 0.000 1.423 389 I CB 0.441 38.244 38.000 -0.329 0.000 1.380 389 I HN 0.318 nan 8.210 nan 0.000 0.580 390 Y N 6.959 127.126 120.300 -0.221 0.000 2.636 390 Y HA 0.121 4.666 4.550 -0.009 0.000 0.334 390 Y C 1.425 177.198 175.900 -0.212 0.000 1.286 390 Y CA -0.543 57.282 58.100 -0.459 0.000 1.688 390 Y CB -0.661 37.518 38.460 -0.469 0.000 1.662 390 Y HN 0.487 nan 8.280 nan 0.000 0.465 391 H N 2.412 121.462 119.070 -0.035 0.000 2.456 391 H HA -0.174 4.381 4.556 -0.000 0.000 0.296 391 H C 1.957 177.088 175.328 -0.329 0.000 1.079 391 H CA 1.410 57.395 56.048 -0.105 0.000 1.322 391 H CB 0.229 29.982 29.762 -0.015 0.000 1.388 391 H HN 0.525 nan 8.280 nan 0.000 0.538 392 L N 1.318 122.310 121.223 -0.386 0.000 2.042 392 L HA -0.215 4.126 4.340 0.002 0.000 0.210 392 L C 2.634 179.208 176.870 -0.493 0.000 1.076 392 L CA 1.804 56.354 54.840 -0.483 0.000 0.749 392 L CB -0.578 41.157 42.059 -0.540 0.000 0.893 392 L HN 0.210 nan 8.230 nan 0.000 0.432 393 Q N -1.606 117.744 119.800 -0.750 0.000 2.123 393 Q HA -0.157 4.184 4.340 0.002 0.000 0.196 393 Q C 2.206 178.091 176.000 -0.191 0.000 0.958 393 Q CA 1.204 56.753 55.803 -0.422 0.000 0.841 393 Q CB -0.179 28.347 28.738 -0.353 0.000 0.915 393 Q HN 0.446 nan 8.270 nan 0.000 0.455 394 L N 0.519 121.658 121.223 -0.140 0.000 1.971 394 L HA -0.168 4.173 4.340 0.002 0.000 0.215 394 L C 2.072 179.000 176.870 0.096 0.000 1.072 394 L CA 2.000 56.835 54.840 -0.009 0.000 0.758 394 L CB -1.033 41.037 42.059 0.018 0.000 0.889 394 L HN 0.431 nan 8.230 nan 0.000 0.433 395 F N -0.183 119.746 119.950 -0.034 0.000 2.126 395 F HA -0.244 4.287 4.527 0.006 0.000 0.299 395 F C 2.532 178.337 175.800 0.009 0.000 1.096 395 F CA 1.643 59.668 58.000 0.042 0.000 1.255 395 F CB -0.054 38.918 39.000 -0.047 0.000 0.997 395 F HN 0.210 nan 8.300 nan 0.000 0.479 396 E N 0.979 121.083 120.200 -0.160 0.000 2.077 396 E HA -0.223 4.128 4.350 0.002 0.000 0.193 396 E C 2.008 178.500 176.600 -0.180 0.000 0.989 396 E CA 1.733 57.983 56.400 -0.251 0.000 0.800 396 E CB -0.270 29.328 29.700 -0.169 0.000 0.746 396 E HN 0.609 nan 8.360 nan 0.000 0.452 397 E N 0.058 120.194 120.200 -0.106 0.000 2.150 397 E HA -0.101 4.250 4.350 0.002 0.000 0.193 397 E C 2.351 178.922 176.600 -0.048 0.000 0.985 397 E CA 0.444 56.801 56.400 -0.071 0.000 0.814 397 E CB -0.030 29.637 29.700 -0.055 0.000 0.752 397 E HN 0.251 nan 8.360 nan 0.000 0.466 398 L N 0.596 121.807 121.223 -0.019 0.000 2.093 398 L HA -0.140 4.201 4.340 0.002 0.000 0.208 398 L C 2.551 179.448 176.870 0.046 0.000 1.085 398 L CA 1.009 55.866 54.840 0.029 0.000 0.755 398 L CB -0.244 41.893 42.059 0.130 0.000 0.904 398 L HN 0.072 nan 8.230 nan 0.000 0.435 399 R N -0.744 119.725 120.500 -0.052 0.000 2.062 399 R HA -0.064 4.277 4.340 0.002 0.000 0.229 399 R C 2.412 178.682 176.300 -0.050 0.000 1.128 399 R CA 0.581 56.639 56.100 -0.070 0.000 0.960 399 R CB -0.311 29.776 30.300 -0.355 0.000 0.855 399 R HN 0.194 nan 8.270 nan 0.000 0.432 400 R N 1.161 121.611 120.500 -0.082 0.000 2.103 400 R HA -0.095 4.247 4.340 0.002 0.000 0.242 400 R C 2.104 178.389 176.300 -0.025 0.000 1.142 400 R CA 1.379 57.446 56.100 -0.055 0.000 0.960 400 R CB -0.497 29.767 30.300 -0.060 0.000 0.858 400 R HN 0.268 nan 8.270 nan 0.000 0.439 401 L N 0.459 121.672 121.223 -0.018 0.000 2.591 401 L HA 0.177 4.518 4.340 0.002 0.000 0.228 401 L C 0.784 177.660 176.870 0.010 0.000 1.133 401 L CA -0.264 54.572 54.840 -0.007 0.000 0.880 401 L CB -0.095 41.956 42.059 -0.014 0.000 1.033 401 L HN -0.036 nan 8.230 nan 0.000 0.450 402 A N 1.063 123.904 122.820 0.035 0.000 2.491 402 A HA 0.379 4.700 4.320 0.002 0.000 0.261 402 A C -1.945 175.674 177.584 0.059 0.000 1.101 402 A CA -1.000 51.081 52.037 0.074 0.000 0.772 402 A CB -0.543 18.573 19.000 0.194 0.000 1.043 402 A HN 0.006 nan 8.150 nan 0.000 0.501 403 P HA 0.084 nan 4.420 nan 0.000 0.269 403 P C -0.529 176.799 177.300 0.048 0.000 1.211 403 P CA 0.172 63.296 63.100 0.040 0.000 0.781 403 P CB 0.317 32.038 31.700 0.036 0.000 0.877 404 I N 1.027 121.618 120.570 0.034 0.000 2.301 404 I HA 0.261 4.432 4.170 0.002 0.000 0.292 404 I C 0.765 176.902 176.117 0.033 0.000 1.046 404 I CA 0.205 61.523 61.300 0.031 0.000 1.282 404 I CB 0.650 38.662 38.000 0.020 0.000 1.409 404 I HN 0.259 nan 8.210 nan 0.000 0.484 405 T N 2.603 117.181 114.554 0.040 0.000 2.865 405 T HA 0.335 4.687 4.350 0.002 0.000 0.294 405 T C 0.507 175.228 174.700 0.036 0.000 1.119 405 T CA -0.450 61.673 62.100 0.039 0.000 1.007 405 T CB 1.682 70.579 68.868 0.049 0.000 1.225 405 T HN 0.584 nan 8.240 nan 0.000 0.515 406 S N 0.837 116.556 115.700 0.032 0.000 2.593 406 S HA 0.232 4.703 4.470 0.002 0.000 0.236 406 S C 0.089 174.710 174.600 0.036 0.000 0.991 406 S CA -0.407 57.811 58.200 0.030 0.000 0.963 406 S CB -0.032 63.183 63.200 0.024 0.000 0.865 406 S HN 0.687 nan 8.310 nan 0.000 0.488 407 D N 3.230 123.655 120.400 0.042 0.000 2.358 407 D HA 0.260 4.901 4.640 0.002 0.000 0.258 407 D C -1.581 174.752 176.300 0.054 0.000 1.223 407 D CA -1.959 52.069 54.000 0.045 0.000 0.886 407 D CB 1.388 42.214 40.800 0.044 0.000 1.120 407 D HN 0.021 nan 8.370 nan 0.000 0.482 408 P HA -0.160 nan 4.420 nan 0.000 0.215 408 P C 1.282 178.628 177.300 0.077 0.000 1.153 408 P CA 1.878 65.020 63.100 0.071 0.000 0.853 408 P CB 0.006 31.765 31.700 0.099 0.000 0.788 409 T N -2.380 112.220 114.554 0.076 0.000 2.746 409 T HA -0.197 4.154 4.350 0.002 0.000 0.267 409 T C 1.823 176.569 174.700 0.077 0.000 1.039 409 T CA 1.446 63.589 62.100 0.072 0.000 1.142 409 T CB -0.930 67.963 68.868 0.043 0.000 0.866 409 T HN 0.061 nan 8.240 nan 0.000 0.444 410 E N 2.142 122.392 120.200 0.084 0.000 2.051 410 E HA 0.031 4.382 4.350 0.002 0.000 0.192 410 E C 2.349 178.999 176.600 0.082 0.000 0.991 410 E CA 1.381 57.852 56.400 0.118 0.000 0.799 410 E CB -0.862 28.912 29.700 0.123 0.000 0.748 410 E HN 0.603 nan 8.360 nan 0.000 0.449 411 A N -0.555 122.298 122.820 0.054 0.000 1.969 411 A HA -0.144 4.177 4.320 0.002 0.000 0.218 411 A C 2.397 179.989 177.584 0.014 0.000 1.169 411 A CA 1.961 54.011 52.037 0.022 0.000 0.635 411 A CB -0.880 18.135 19.000 0.026 0.000 0.810 411 A HN 0.353 nan 8.150 nan 0.000 0.445 412 T N 0.131 114.707 114.554 0.037 0.000 2.777 412 T HA 0.050 4.401 4.350 0.002 0.000 0.266 412 T C 2.258 176.973 174.700 0.024 0.000 1.040 412 T CA 1.376 63.498 62.100 0.037 0.000 1.141 412 T CB -0.388 68.517 68.868 0.063 0.000 0.868 412 T HN 0.576 nan 8.240 nan 0.000 0.444 413 A N 1.212 124.057 122.820 0.041 0.000 1.877 413 A HA -0.064 4.257 4.320 0.002 0.000 0.216 413 A C 2.557 180.124 177.584 -0.029 0.000 1.186 413 A CA 1.553 53.622 52.037 0.055 0.000 0.620 413 A CB -1.017 18.074 19.000 0.151 0.000 0.822 413 A HN 0.366 nan 8.150 nan 0.000 0.443 414 V N -0.060 119.756 119.914 -0.164 0.000 2.427 414 V HA -0.132 3.989 4.120 0.002 0.000 0.248 414 V C 2.752 178.790 176.094 -0.093 0.000 1.051 414 V CA 1.755 63.838 62.300 -0.362 0.000 1.048 414 V CB -1.590 29.932 31.823 -0.502 0.000 0.666 414 V HN 0.592 nan 8.190 nan 0.000 0.456 415 G N -0.208 108.563 108.800 -0.048 0.000 2.408 415 G HA2 -0.140 3.821 3.960 0.002 0.000 0.217 415 G HA3 -0.140 3.821 3.960 0.002 0.000 0.217 415 G C 1.737 176.630 174.900 -0.012 0.000 1.150 415 G CA 0.976 46.073 45.100 -0.005 0.000 0.776 415 G HN 0.601 nan 8.290 nan 0.000 0.542 416 A N 0.122 122.926 122.820 -0.027 0.000 1.898 416 A HA 0.134 4.455 4.320 0.002 0.000 0.216 416 A C 2.573 180.094 177.584 -0.106 0.000 1.181 416 A CA 1.645 53.654 52.037 -0.047 0.000 0.620 416 A CB -0.524 18.458 19.000 -0.030 0.000 0.819 416 A HN 0.227 nan 8.150 nan 0.000 0.442 417 V N 0.094 119.936 119.914 -0.121 0.000 2.358 417 V HA -0.225 3.896 4.120 0.002 0.000 0.246 417 V C 2.604 178.505 176.094 -0.320 0.000 1.047 417 V CA 2.392 64.527 62.300 -0.276 0.000 1.035 417 V CB -0.618 31.090 31.823 -0.192 0.000 0.658 417 V HN 0.749 nan 8.190 nan 0.000 0.452 418 E N 1.113 121.273 120.200 -0.067 0.000 2.051 418 E HA -0.199 4.152 4.350 0.002 0.000 0.192 418 E C 2.103 178.728 176.600 0.042 0.000 0.991 418 E CA 1.856 58.319 56.400 0.106 0.000 0.799 418 E CB -0.522 29.316 29.700 0.229 0.000 0.748 418 E HN 0.494 nan 8.360 nan 0.000 0.449 419 A N 0.274 123.085 122.820 -0.016 0.000 1.972 419 A HA -0.175 4.146 4.320 0.002 0.000 0.219 419 A C 2.387 179.923 177.584 -0.080 0.000 1.169 419 A CA 2.162 54.182 52.037 -0.029 0.000 0.635 419 A CB -0.972 18.008 19.000 -0.033 0.000 0.810 419 A HN 0.450 nan 8.150 nan 0.000 0.446 420 S N -1.006 114.582 115.700 -0.186 0.000 2.383 420 S HA -0.108 4.363 4.470 0.002 0.000 0.227 420 S C 1.791 176.223 174.600 -0.280 0.000 1.026 420 S CA 1.273 59.309 58.200 -0.273 0.000 0.981 420 S CB -0.826 62.130 63.200 -0.407 0.000 0.818 420 S HN 0.468 nan 8.310 nan 0.000 0.472 421 F N 2.007 121.855 119.950 -0.170 0.000 2.163 421 F HA 0.100 4.637 4.527 0.016 0.000 0.297 421 F C 2.686 178.436 175.800 -0.083 0.000 1.094 421 F CA 1.119 59.026 58.000 -0.156 0.000 1.290 421 F CB -0.233 38.645 39.000 -0.203 0.000 1.017 421 F HN 0.183 nan 8.300 nan 0.000 0.483 422 K N 0.933 121.406 120.400 0.122 0.000 2.063 422 K HA -0.205 4.116 4.320 0.002 0.000 0.208 422 K C 1.626 178.248 176.600 0.036 0.000 1.048 422 K CA 1.986 58.316 56.287 0.072 0.000 0.928 422 K CB -0.663 31.867 32.500 0.051 0.000 0.713 422 K HN 0.429 nan 8.250 nan 0.000 0.442 423 C N -1.806 117.497 119.300 0.005 0.000 2.778 423 C HA 0.452 4.913 4.460 0.002 0.000 0.294 423 C C 0.396 175.374 174.990 -0.020 0.000 1.331 423 C CA -0.915 58.097 59.018 -0.010 0.000 1.741 423 C CB -1.997 25.727 27.740 -0.026 0.000 2.106 423 C HN 0.453 nan 8.230 nan 0.000 0.603 424 C N 3.444 122.734 119.300 -0.016 0.000 3.899 424 C HA -0.120 4.341 4.460 0.002 0.000 0.297 424 C C 1.269 176.225 174.990 -0.056 0.000 1.371 424 C CA 1.026 60.027 59.018 -0.028 0.000 2.088 424 C CB -3.542 24.198 27.740 0.001 0.000 1.346 424 C HN 1.035 nan 8.230 nan 0.000 0.658 425 S N 0.306 115.950 115.700 -0.092 0.000 2.573 425 S HA 0.401 4.872 4.470 0.002 0.000 0.277 425 S C 1.410 175.970 174.600 -0.067 0.000 1.346 425 S CA 0.349 58.494 58.200 -0.091 0.000 1.034 425 S CB 1.424 64.555 63.200 -0.116 0.000 0.879 425 S HN 1.127 nan 8.310 nan 0.000 0.528 426 G N 0.986 109.768 108.800 -0.031 0.000 2.484 426 G HA2 0.453 4.414 3.960 0.002 0.000 0.218 426 G HA3 0.453 4.414 3.960 0.002 0.000 0.218 426 G C 0.383 175.372 174.900 0.148 0.000 1.130 426 G CA 0.350 45.505 45.100 0.091 0.000 0.784 426 G HN 1.519 nan 8.290 nan 0.000 0.543 427 A N -1.185 121.669 122.820 0.056 0.000 2.549 427 A HA 0.583 4.904 4.320 0.002 0.000 0.291 427 A C -1.756 175.826 177.584 -0.003 0.000 1.034 427 A CA -0.726 51.352 52.037 0.068 0.000 0.655 427 A CB 0.275 19.450 19.000 0.291 0.000 1.299 427 A HN 0.148 nan 8.150 nan 0.000 0.427 428 I N 1.606 122.175 120.570 -0.002 0.000 2.390 428 I HA 0.351 4.522 4.170 0.002 0.000 0.283 428 I C -0.732 175.406 176.117 0.034 0.000 1.016 428 I CA -0.267 61.023 61.300 -0.016 0.000 1.151 428 I CB 1.219 39.193 38.000 -0.044 0.000 1.293 428 I HN 0.472 nan 8.210 nan 0.000 0.458 429 I N 7.088 127.680 120.570 0.037 0.000 2.371 429 I HA 0.278 4.449 4.170 0.002 0.000 0.290 429 I C -0.408 175.736 176.117 0.045 0.000 1.028 429 I CA -0.500 60.837 61.300 0.062 0.000 1.345 429 I CB 1.240 39.275 38.000 0.059 0.000 1.407 429 I HN 0.200 nan 8.210 nan 0.000 0.501 430 V N 7.505 127.451 119.914 0.054 0.000 2.483 430 V HA 0.317 4.438 4.120 0.002 0.000 0.297 430 V C -0.255 175.866 176.094 0.045 0.000 1.027 430 V CA -0.699 61.626 62.300 0.042 0.000 0.855 430 V CB 1.661 33.502 31.823 0.031 0.000 0.995 430 V HN 0.368 nan 8.190 nan 0.000 0.424 431 L N 4.114 125.364 121.223 0.044 0.000 2.290 431 L HA 0.693 5.034 4.340 0.002 0.000 0.284 431 L C 0.414 177.305 176.870 0.036 0.000 1.078 431 L CA 0.937 55.806 54.840 0.047 0.000 0.815 431 L CB 1.382 43.466 42.059 0.042 0.000 1.162 431 L HN 0.856 nan 8.230 nan 0.000 0.435 432 T N 2.352 116.920 114.554 0.023 0.000 2.993 432 T HA 0.378 4.729 4.350 0.002 0.000 0.312 432 T C 0.604 175.297 174.700 -0.011 0.000 1.115 432 T CA -0.602 61.492 62.100 -0.011 0.000 1.027 432 T CB 1.017 69.843 68.868 -0.069 0.000 1.116 432 T HN 0.664 nan 8.240 nan 0.000 0.464 433 K N 1.342 121.731 120.400 -0.017 0.000 2.078 433 K HA 0.064 4.385 4.320 0.002 0.000 0.203 433 K C 2.196 178.774 176.600 -0.036 0.000 1.043 433 K CA 1.188 57.469 56.287 -0.010 0.000 0.960 433 K CB -0.045 32.456 32.500 0.002 0.000 0.761 433 K HN 0.632 nan 8.250 nan 0.000 0.448 434 S N -0.835 114.822 115.700 -0.071 0.000 2.503 434 S HA 0.159 4.630 4.470 0.002 0.000 0.217 434 S C 1.500 175.999 174.600 -0.169 0.000 0.999 434 S CA 0.527 58.675 58.200 -0.087 0.000 0.914 434 S CB 0.647 63.793 63.200 -0.089 0.000 0.782 434 S HN 0.490 nan 8.310 nan 0.000 0.520 435 G N 1.800 110.448 108.800 -0.254 0.000 2.234 435 G HA2 -0.305 3.656 3.960 0.002 0.000 0.235 435 G HA3 -0.305 3.656 3.960 0.002 0.000 0.235 435 G C 1.033 175.326 174.900 -1.012 0.000 0.997 435 G CA 0.271 45.082 45.100 -0.482 0.000 0.623 435 G HN 0.446 nan 8.290 nan 0.000 0.514 436 R N 0.859 120.923 120.500 -0.727 0.000 2.113 436 R HA -0.113 4.228 4.340 0.002 0.000 0.244 436 R C 2.827 178.924 176.300 -0.339 0.000 1.142 436 R CA 2.189 57.956 56.100 -0.555 0.000 0.953 436 R CB -0.477 29.690 30.300 -0.223 0.000 0.860 436 R HN 0.468 nan 8.270 nan 0.000 0.438 437 S N 0.240 115.808 115.700 -0.221 0.000 2.370 437 S HA -0.183 4.289 4.470 0.002 0.000 0.226 437 S C 1.999 176.555 174.600 -0.074 0.000 1.033 437 S CA 1.342 59.485 58.200 -0.094 0.000 1.011 437 S CB -0.200 62.971 63.200 -0.049 0.000 0.852 437 S HN 0.525 nan 8.310 nan 0.000 0.457 438 A N 1.564 124.304 122.820 -0.134 0.000 1.930 438 A HA -0.120 4.201 4.320 0.002 0.000 0.217 438 A C 1.799 179.383 177.584 -0.000 0.000 1.175 438 A CA 1.366 53.374 52.037 -0.049 0.000 0.627 438 A CB -0.786 18.188 19.000 -0.043 0.000 0.815 438 A HN 0.491 nan 8.150 nan 0.000 0.443 439 H N 0.030 118.944 119.070 -0.260 0.000 2.353 439 H HA -0.130 4.427 4.556 0.001 0.000 0.300 439 H C 2.116 177.402 175.328 -0.070 0.000 1.090 439 H CA 1.738 57.551 56.048 -0.391 0.000 1.327 439 H CB -0.651 28.786 29.762 -0.543 0.000 1.383 439 H HN 0.655 nan 8.280 nan 0.000 0.508 440 Q N -0.013 119.852 119.800 0.109 0.000 2.124 440 Q HA -0.088 4.253 4.340 0.002 0.000 0.202 440 Q C 2.447 178.589 176.000 0.237 0.000 0.977 440 Q CA 1.382 57.278 55.803 0.156 0.000 0.850 440 Q CB 0.062 28.879 28.738 0.132 0.000 0.901 440 Q HN 0.242 nan 8.270 nan 0.000 0.429 441 V N 0.617 120.639 119.914 0.181 0.000 2.323 441 V HA -0.215 3.906 4.120 0.002 0.000 0.244 441 V C 2.228 178.451 176.094 0.215 0.000 1.041 441 V CA 1.691 64.113 62.300 0.203 0.000 1.025 441 V CB -0.894 30.991 31.823 0.103 0.000 0.656 441 V HN 0.370 nan 8.190 nan 0.000 0.451 442 A N 1.021 123.941 122.820 0.167 0.000 1.972 442 A HA -0.251 4.070 4.320 0.002 0.000 0.219 442 A C 2.368 180.052 177.584 0.167 0.000 1.169 442 A CA 1.936 54.076 52.037 0.172 0.000 0.635 442 A CB -0.633 18.490 19.000 0.205 0.000 0.810 442 A HN 0.634 nan 8.150 nan 0.000 0.446 443 R N -1.938 118.638 120.500 0.127 0.000 2.193 443 R HA -0.147 4.194 4.340 0.002 0.000 0.229 443 R C 0.943 177.168 176.300 -0.125 0.000 1.110 443 R CA 1.699 57.787 56.100 -0.019 0.000 0.988 443 R CB -0.462 29.764 30.300 -0.124 0.000 0.871 443 R HN 0.505 nan 8.270 nan 0.000 0.458 444 Y N 0.753 121.171 120.300 0.195 0.000 2.466 444 Y HA 0.279 4.827 4.550 -0.003 0.000 0.272 444 Y C 0.132 176.212 175.900 0.300 0.000 1.169 444 Y CA -0.179 58.095 58.100 0.289 0.000 1.285 444 Y CB 0.449 39.120 38.460 0.352 0.000 1.078 444 Y HN -0.052 nan 8.280 nan 0.000 0.523 445 R N -0.100 120.576 120.500 0.292 0.000 3.205 445 R HA -0.149 4.192 4.340 0.002 0.000 0.249 445 R C -2.909 173.556 176.300 0.274 0.000 0.937 445 R CA 0.291 56.551 56.100 0.266 0.000 0.641 445 R CB -2.107 28.359 30.300 0.277 0.000 1.114 445 R HN 0.291 nan 8.270 nan 0.000 0.451 446 P HA 0.022 nan 4.420 nan 0.000 0.272 446 P C 0.614 177.794 177.300 -0.201 0.000 1.230 446 P CA -0.246 62.675 63.100 -0.299 0.000 0.788 446 P CB 0.593 32.066 31.700 -0.377 0.000 0.949 447 R N 1.946 122.163 120.500 -0.471 0.000 2.093 447 R HA 0.079 4.420 4.340 0.002 0.000 0.224 447 R C 0.884 177.046 176.300 -0.229 0.000 1.101 447 R CA 0.694 56.580 56.100 -0.357 0.000 0.979 447 R CB -0.656 29.355 30.300 -0.482 0.000 0.877 447 R HN 0.559 nan 8.270 nan 0.000 0.441 448 A N 2.615 125.256 122.820 -0.297 0.000 2.445 448 A HA 0.301 4.622 4.320 0.002 0.000 0.242 448 A C -2.197 175.291 177.584 -0.160 0.000 1.075 448 A CA -1.323 50.588 52.037 -0.210 0.000 0.777 448 A CB -0.076 18.796 19.000 -0.213 0.000 1.013 448 A HN 0.349 nan 8.150 nan 0.000 0.493 449 P HA 0.297 nan 4.420 nan 0.000 0.275 449 P C -0.896 176.379 177.300 -0.042 0.000 1.228 449 P CA 0.117 63.125 63.100 -0.153 0.000 0.786 449 P CB 0.660 32.120 31.700 -0.399 0.000 0.927 450 I N 3.433 124.019 120.570 0.027 0.000 2.328 450 I HA 0.300 4.471 4.170 0.002 0.000 0.287 450 I C 0.618 176.820 176.117 0.141 0.000 1.012 450 I CA -0.628 60.713 61.300 0.069 0.000 1.195 450 I CB 0.619 38.660 38.000 0.068 0.000 1.350 450 I HN 0.115 nan 8.210 nan 0.000 0.464 451 I N 6.438 127.103 120.570 0.158 0.000 2.294 451 I HA 0.284 4.455 4.170 0.002 0.000 0.295 451 I C 0.659 176.862 176.117 0.143 0.000 1.098 451 I CA -0.108 61.320 61.300 0.213 0.000 1.277 451 I CB 0.690 38.820 38.000 0.216 0.000 1.434 451 I HN 0.606 nan 8.210 nan 0.000 0.498 452 A N 7.206 130.101 122.820 0.126 0.000 2.269 452 A HA 0.557 4.878 4.320 0.002 0.000 0.302 452 A C -0.209 177.430 177.584 0.091 0.000 1.266 452 A CA -0.387 51.697 52.037 0.078 0.000 0.894 452 A CB 0.379 19.403 19.000 0.040 0.000 1.147 452 A HN 0.460 nan 8.150 nan 0.000 0.537 453 V N 3.056 123.032 119.914 0.103 0.000 2.383 453 V HA 0.619 4.740 4.120 0.002 0.000 0.275 453 V C 0.564 176.725 176.094 0.112 0.000 1.036 453 V CA -0.031 62.361 62.300 0.153 0.000 0.889 453 V CB 1.072 33.010 31.823 0.193 0.000 0.985 453 V HN 0.961 nan 8.190 nan 0.000 0.459 454 T N 4.190 118.813 114.554 0.114 0.000 2.883 454 T HA 0.449 4.800 4.350 0.002 0.000 0.301 454 T C 0.539 175.276 174.700 0.060 0.000 1.158 454 T CA -0.592 61.549 62.100 0.067 0.000 1.007 454 T CB 1.919 70.810 68.868 0.039 0.000 1.186 454 T HN 0.639 nan 8.240 nan 0.000 0.499 455 R N 1.052 121.571 120.500 0.032 0.000 2.308 455 R HA 0.211 4.552 4.340 0.002 0.000 0.202 455 R C 0.371 176.679 176.300 0.013 0.000 0.898 455 R CA -0.205 55.901 56.100 0.010 0.000 1.046 455 R CB 0.231 30.530 30.300 -0.002 0.000 1.026 455 R HN 0.402 nan 8.270 nan 0.000 0.512 456 N N 2.461 121.172 118.700 0.020 0.000 2.402 456 N HA 0.037 4.778 4.740 0.002 0.000 0.252 456 N C -1.747 173.780 175.510 0.029 0.000 1.118 456 N CA -1.763 51.297 53.050 0.018 0.000 0.945 456 N CB 1.452 39.946 38.487 0.012 0.000 1.147 456 N HN -0.050 nan 8.380 nan 0.000 0.495 457 P HA -0.216 nan 4.420 nan 0.000 0.216 457 P C 1.098 178.430 177.300 0.053 0.000 1.150 457 P CA 1.289 64.421 63.100 0.054 0.000 0.837 457 P CB 0.497 32.225 31.700 0.046 0.000 0.786 458 Q N 0.217 120.039 119.800 0.037 0.000 2.079 458 Q HA -0.116 4.225 4.340 0.002 0.000 0.200 458 Q C 2.273 178.298 176.000 0.042 0.000 0.974 458 Q CA 2.585 58.410 55.803 0.037 0.000 0.840 458 Q CB -0.562 28.192 28.738 0.027 0.000 0.898 458 Q HN 0.298 nan 8.270 nan 0.000 0.430 459 T N -1.819 112.755 114.554 0.034 0.000 2.788 459 T HA -0.059 4.292 4.350 0.002 0.000 0.268 459 T C 1.838 176.551 174.700 0.022 0.000 1.044 459 T CA 1.147 63.268 62.100 0.034 0.000 1.139 459 T CB -0.458 68.414 68.868 0.008 0.000 0.867 459 T HN 0.340 nan 8.240 nan 0.000 0.454 460 A N 1.659 124.488 122.820 0.014 0.000 1.933 460 A HA 0.014 4.336 4.320 0.002 0.000 0.218 460 A C 2.564 180.099 177.584 -0.081 0.000 1.175 460 A CA 1.584 53.609 52.037 -0.021 0.000 0.628 460 A CB -0.672 18.352 19.000 0.039 0.000 0.814 460 A HN 0.518 nan 8.150 nan 0.000 0.444 461 R N -0.640 119.862 120.500 0.004 0.000 2.062 461 R HA -0.062 4.279 4.340 0.002 0.000 0.229 461 R C 2.375 178.717 176.300 0.070 0.000 1.128 461 R CA 1.664 57.796 56.100 0.053 0.000 0.960 461 R CB -0.251 30.098 30.300 0.081 0.000 0.855 461 R HN 0.675 nan 8.270 nan 0.000 0.432 462 Q N -0.547 119.297 119.800 0.074 0.000 2.369 462 Q HA 0.013 4.354 4.340 0.002 0.000 0.206 462 Q C 1.837 177.932 176.000 0.159 0.000 0.963 462 Q CA 0.904 56.782 55.803 0.125 0.000 0.894 462 Q CB 0.150 28.971 28.738 0.137 0.000 0.965 462 Q HN 0.336 nan 8.270 nan 0.000 0.475 463 A N 0.688 123.548 122.820 0.068 0.000 2.070 463 A HA -0.197 4.124 4.320 0.002 0.000 0.220 463 A C 1.425 179.069 177.584 0.101 0.000 1.159 463 A CA 1.024 53.111 52.037 0.084 0.000 0.656 463 A CB -0.510 18.465 19.000 -0.040 0.000 0.800 463 A HN 0.357 nan 8.150 nan 0.000 0.453 464 H N -0.413 118.731 119.070 0.123 0.000 2.518 464 H HA -0.005 4.552 4.556 0.001 0.000 0.289 464 H C 1.744 177.128 175.328 0.093 0.000 1.051 464 H CA 1.134 57.233 56.048 0.085 0.000 1.280 464 H CB -0.175 29.609 29.762 0.036 0.000 1.380 464 H HN 0.458 nan 8.280 nan 0.000 0.566 465 L N -0.045 121.305 121.223 0.212 0.000 2.362 465 L HA -0.126 4.215 4.340 0.002 0.000 0.219 465 L C 0.046 176.826 176.870 -0.151 0.000 1.134 465 L CA 0.571 55.418 54.840 0.012 0.000 0.807 465 L CB -0.105 41.896 42.059 -0.097 0.000 0.927 465 L HN 0.113 nan 8.230 nan 0.000 0.447 466 Y N -0.417 119.877 120.300 -0.011 0.000 2.335 466 Y HA 0.357 4.908 4.550 0.001 0.000 0.339 466 Y C 0.587 176.510 175.900 0.038 0.000 0.987 466 Y CA -1.313 56.777 58.100 -0.015 0.000 1.140 466 Y CB 0.606 39.034 38.460 -0.052 0.000 1.173 466 Y HN -0.097 nan 8.280 nan 0.000 0.486 467 R N 1.560 122.141 120.500 0.135 0.000 2.537 467 R HA 0.256 4.597 4.340 0.002 0.000 0.281 467 R C 1.249 177.636 176.300 0.145 0.000 0.988 467 R CA 1.675 57.847 56.100 0.120 0.000 1.077 467 R CB -0.351 30.002 30.300 0.089 0.000 0.932 467 R HN 1.011 nan 8.270 nan 0.000 0.409 468 G N 3.762 112.640 108.800 0.130 0.000 2.199 468 G HA2 -0.285 3.676 3.960 0.002 0.000 0.254 468 G HA3 -0.285 3.676 3.960 0.002 0.000 0.254 468 G C 0.212 175.192 174.900 0.134 0.000 0.982 468 G CA 0.182 45.347 45.100 0.109 0.000 0.632 468 G HN 0.561 nan 8.290 nan 0.000 0.529 469 I N 0.927 121.598 120.570 0.167 0.000 2.312 469 I HA 0.420 4.591 4.170 0.002 0.000 0.291 469 I C -0.191 176.037 176.117 0.185 0.000 1.031 469 I CA -0.642 60.752 61.300 0.157 0.000 1.293 469 I CB 0.786 38.862 38.000 0.126 0.000 1.403 469 I HN 0.057 nan 8.210 nan 0.000 0.484 470 F N 10.120 130.106 119.950 0.060 0.000 2.303 470 F HA 0.408 4.936 4.527 0.001 0.000 0.368 470 F C -1.980 173.847 175.800 0.044 0.000 1.105 470 F CA -2.698 55.356 58.000 0.090 0.000 1.153 470 F CB 0.701 39.805 39.000 0.173 0.000 1.362 470 F HN 0.268 nan 8.300 nan 0.000 0.511 471 P HA 0.067 nan 4.420 nan 0.000 0.271 471 P C -1.028 176.194 177.300 -0.130 0.000 1.220 471 P CA 0.139 63.124 63.100 -0.191 0.000 0.768 471 P CB 2.005 33.487 31.700 -0.364 0.000 0.848 472 V N 5.523 125.461 119.914 0.040 0.000 2.524 472 V HA 0.164 4.285 4.120 0.002 0.000 0.297 472 V C -0.255 176.008 176.094 0.282 0.000 1.035 472 V CA -0.825 61.568 62.300 0.155 0.000 0.867 472 V CB 1.909 33.799 31.823 0.111 0.000 1.004 472 V HN 0.391 nan 8.190 nan 0.000 0.426 473 L N 6.805 128.223 121.223 0.326 0.000 2.261 473 L HA 0.511 4.852 4.340 0.002 0.000 0.289 473 L C -0.026 176.952 176.870 0.181 0.000 1.059 473 L CA 0.234 55.218 54.840 0.240 0.000 0.816 473 L CB 0.684 42.868 42.059 0.208 0.000 1.191 473 L HN 0.810 nan 8.230 nan 0.000 0.431 474 C N 6.233 125.557 119.300 0.039 0.000 2.499 474 C HA 0.327 4.788 4.460 0.002 0.000 0.386 474 C C 1.415 176.256 174.990 -0.249 0.000 1.293 474 C CA -0.559 58.251 59.018 -0.348 0.000 1.884 474 C CB -0.308 27.265 27.740 -0.277 0.000 2.509 474 C HN 0.889 nan 8.230 nan 0.000 0.566 475 K N 2.743 122.956 120.400 -0.311 0.000 2.354 475 K HA 0.134 4.455 4.320 0.002 0.000 0.194 475 K C 0.355 176.851 176.600 -0.174 0.000 1.038 475 K CA 0.128 56.298 56.287 -0.195 0.000 1.052 475 K CB -0.038 32.358 32.500 -0.173 0.000 0.861 475 K HN 0.759 nan 8.250 nan 0.000 0.535 476 D N 3.473 123.739 120.400 -0.224 0.000 2.449 476 D HA 0.007 4.648 4.640 0.002 0.000 0.236 476 D C -2.011 174.224 176.300 -0.109 0.000 1.149 476 D CA -0.588 53.316 54.000 -0.160 0.000 0.878 476 D CB 0.431 41.124 40.800 -0.179 0.000 1.198 476 D HN 0.068 nan 8.370 nan 0.000 0.446 477 P HA 0.030 nan 4.420 nan 0.000 0.274 477 P C -0.206 177.068 177.300 -0.042 0.000 1.231 477 P CA -0.437 62.632 63.100 -0.052 0.000 0.790 477 P CB 0.719 32.395 31.700 -0.040 0.000 0.951 478 V N 3.672 123.571 119.914 -0.024 0.000 2.540 478 V HA -0.050 4.071 4.120 0.002 0.000 0.297 478 V C 1.163 177.256 176.094 -0.002 0.000 1.024 478 V CA 0.311 62.607 62.300 -0.006 0.000 1.105 478 V CB -0.363 31.471 31.823 0.019 0.000 0.938 478 V HN 0.516 nan 8.190 nan 0.000 0.482 479 Q N 3.796 123.592 119.800 -0.006 0.000 2.327 479 Q HA 0.147 4.488 4.340 0.002 0.000 0.254 479 Q C 1.277 177.291 176.000 0.024 0.000 0.952 479 Q CA -0.225 55.576 55.803 -0.003 0.000 0.884 479 Q CB 0.947 29.672 28.738 -0.021 0.000 1.224 479 Q HN 0.674 nan 8.270 nan 0.000 0.422 480 E N 1.425 121.638 120.200 0.021 0.000 2.048 480 E HA -0.178 4.173 4.350 0.002 0.000 0.202 480 E C 0.163 176.798 176.600 0.059 0.000 1.021 480 E CA 1.355 57.775 56.400 0.033 0.000 0.825 480 E CB -0.155 29.558 29.700 0.021 0.000 0.756 480 E HN 0.648 nan 8.360 nan 0.000 0.454 481 A N 0.558 123.410 122.820 0.054 0.000 2.409 481 A HA 0.096 4.417 4.320 0.002 0.000 0.267 481 A C 0.586 178.240 177.584 0.118 0.000 1.127 481 A CA -0.238 51.849 52.037 0.084 0.000 0.795 481 A CB -0.027 19.004 19.000 0.052 0.000 1.061 481 A HN 0.405 nan 8.150 nan 0.000 0.502 482 W N 3.273 124.564 121.300 -0.015 0.000 2.358 482 W HA -0.175 4.486 4.660 0.001 0.000 0.303 482 W C 2.011 178.526 176.519 -0.006 0.000 1.208 482 W CA 2.461 59.795 57.345 -0.017 0.000 1.274 482 W CB -0.077 29.366 29.460 -0.029 0.000 1.138 482 W HN 0.738 nan 8.180 nan 0.000 0.515 483 A N 0.122 122.941 122.820 -0.003 0.000 1.908 483 A HA -0.248 4.073 4.320 0.002 0.000 0.218 483 A C 1.819 179.278 177.584 -0.208 0.000 1.181 483 A CA 2.017 53.951 52.037 -0.172 0.000 0.627 483 A CB -0.840 18.158 19.000 -0.003 0.000 0.818 483 A HN 0.478 nan 8.150 nan 0.000 0.445 484 E N -0.883 119.249 120.200 -0.113 0.000 2.208 484 E HA -0.167 4.184 4.350 0.002 0.000 0.193 484 E C 1.581 178.101 176.600 -0.134 0.000 0.988 484 E CA 0.932 57.274 56.400 -0.097 0.000 0.828 484 E CB -0.128 29.544 29.700 -0.046 0.000 0.763 484 E HN 0.696 nan 8.360 nan 0.000 0.478 485 D N 0.036 120.330 120.400 -0.177 0.000 2.144 485 D HA -0.124 4.517 4.640 0.002 0.000 0.200 485 D C 1.838 177.985 176.300 -0.255 0.000 0.978 485 D CA 0.651 54.542 54.000 -0.181 0.000 0.833 485 D CB 0.219 40.928 40.800 -0.152 0.000 0.961 485 D HN -0.072 nan 8.370 nan 0.000 0.470 486 V N 0.759 120.407 119.914 -0.443 0.000 2.270 486 V HA -0.198 3.923 4.120 0.002 0.000 0.245 486 V C 1.850 177.814 176.094 -0.217 0.000 1.043 486 V CA 1.988 64.032 62.300 -0.427 0.000 1.014 486 V CB -0.505 30.906 31.823 -0.688 0.000 0.645 486 V HN 0.235 nan 8.190 nan 0.000 0.447 487 D N -0.064 120.224 120.400 -0.187 0.000 2.149 487 D HA -0.175 4.466 4.640 0.002 0.000 0.198 487 D C 1.969 178.238 176.300 -0.050 0.000 0.990 487 D CA 1.256 55.197 54.000 -0.097 0.000 0.839 487 D CB -0.310 40.442 40.800 -0.081 0.000 0.948 487 D HN 0.352 nan 8.370 nan 0.000 0.460 488 L N 1.152 122.339 121.223 -0.061 0.000 2.017 488 L HA -0.134 4.207 4.340 0.002 0.000 0.208 488 L C 2.183 179.071 176.870 0.030 0.000 1.073 488 L CA 1.698 56.525 54.840 -0.021 0.000 0.745 488 L CB -0.285 41.744 42.059 -0.050 0.000 0.894 488 L HN -0.166 nan 8.230 nan 0.000 0.432 489 R N -1.256 119.249 120.500 0.008 0.000 2.092 489 R HA -0.074 4.267 4.340 0.002 0.000 0.231 489 R C 2.125 178.510 176.300 0.142 0.000 1.119 489 R CA 1.341 57.496 56.100 0.092 0.000 0.970 489 R CB -0.400 29.922 30.300 0.037 0.000 0.864 489 R HN 0.325 nan 8.270 nan 0.000 0.440 490 V N 1.601 121.549 119.914 0.056 0.000 2.358 490 V HA -0.258 3.863 4.120 0.002 0.000 0.246 490 V C 2.130 178.270 176.094 0.077 0.000 1.047 490 V CA 1.758 64.089 62.300 0.051 0.000 1.035 490 V CB -0.662 31.161 31.823 -0.000 0.000 0.658 490 V HN 0.470 nan 8.190 nan 0.000 0.452 491 N N -0.417 118.330 118.700 0.079 0.000 2.289 491 N HA -0.197 4.544 4.740 0.002 0.000 0.184 491 N C 1.930 177.532 175.510 0.153 0.000 1.016 491 N CA 1.279 54.383 53.050 0.089 0.000 0.872 491 N CB -0.072 38.456 38.487 0.067 0.000 0.973 491 N HN 0.476 nan 8.380 nan 0.000 0.433 492 F N 1.927 121.894 119.950 0.027 0.000 2.146 492 F HA 0.033 4.562 4.527 0.002 0.000 0.298 492 F C 2.313 178.153 175.800 0.066 0.000 1.096 492 F CA 1.292 59.315 58.000 0.038 0.000 1.275 492 F CB -0.765 38.252 39.000 0.028 0.000 1.008 492 F HN 0.040 nan 8.300 nan 0.000 0.480 493 A N 0.015 122.793 122.820 -0.070 0.000 1.930 493 A HA -0.170 4.151 4.320 0.002 0.000 0.217 493 A C 2.155 179.759 177.584 0.033 0.000 1.175 493 A CA 1.783 53.754 52.037 -0.111 0.000 0.627 493 A CB -0.805 18.224 19.000 0.050 0.000 0.815 493 A HN 0.441 nan 8.150 nan 0.000 0.443 494 M N 0.576 120.241 119.600 0.108 0.000 2.080 494 M HA -0.124 4.357 4.480 0.002 0.000 0.260 494 M C 1.663 178.064 176.300 0.169 0.000 1.068 494 M CA 1.517 56.950 55.300 0.222 0.000 1.109 494 M CB -0.831 31.832 32.600 0.106 0.000 1.342 494 M HN 0.425 nan 8.290 nan 0.000 0.405 495 N N -0.426 118.294 118.700 0.033 0.000 2.120 495 N HA -0.114 4.627 4.740 0.002 0.000 0.188 495 N C 1.788 177.207 175.510 -0.152 0.000 1.024 495 N CA 1.542 54.578 53.050 -0.023 0.000 0.852 495 N CB -0.580 37.920 38.487 0.021 0.000 1.003 495 N HN 0.242 nan 8.380 nan 0.000 0.424 496 V N 1.045 120.794 119.914 -0.276 0.000 2.255 496 V HA -0.180 3.941 4.120 0.002 0.000 0.247 496 V C 2.521 178.300 176.094 -0.525 0.000 1.051 496 V CA 2.137 64.216 62.300 -0.370 0.000 1.018 496 V CB -1.329 30.252 31.823 -0.403 0.000 0.641 496 V HN 0.338 nan 8.190 nan 0.000 0.445 497 G N -0.506 107.949 108.800 -0.576 0.000 2.440 497 G HA2 -0.262 3.699 3.960 0.002 0.000 0.218 497 G HA3 -0.262 3.699 3.960 0.002 0.000 0.218 497 G C 1.687 175.887 174.900 -1.166 0.000 1.154 497 G CA 0.966 45.322 45.100 -1.240 0.000 0.767 497 G HN 0.481 nan 8.290 nan 0.000 0.552 498 K N 0.376 120.411 120.400 -0.608 0.000 2.062 498 K HA 0.123 4.444 4.320 0.002 0.000 0.205 498 K C 2.971 179.404 176.600 -0.278 0.000 1.051 498 K CA 0.849 56.968 56.287 -0.280 0.000 0.941 498 K CB -0.184 32.306 32.500 -0.016 0.000 0.719 498 K HN 0.259 nan 8.250 nan 0.000 0.440 499 A N 1.554 124.205 122.820 -0.282 0.000 1.933 499 A HA -0.139 4.182 4.320 0.002 0.000 0.218 499 A C 1.837 179.239 177.584 -0.304 0.000 1.175 499 A CA 1.210 53.111 52.037 -0.227 0.000 0.628 499 A CB -0.247 18.650 19.000 -0.172 0.000 0.814 499 A HN 0.200 nan 8.150 nan 0.000 0.444 500 R N -1.412 118.768 120.500 -0.533 0.000 2.317 500 R HA 0.201 4.542 4.340 0.002 0.000 0.208 500 R C 1.050 177.027 176.300 -0.539 0.000 0.914 500 R CA 0.506 56.215 56.100 -0.652 0.000 1.060 500 R CB -0.022 29.564 30.300 -1.190 0.000 1.015 500 R HN 0.671 nan 8.270 nan 0.000 0.498 501 G N 1.021 109.572 108.800 -0.415 0.000 2.160 501 G HA2 -0.247 3.714 3.960 0.002 0.000 0.244 501 G HA3 -0.247 3.714 3.960 0.002 0.000 0.244 501 G C 0.388 175.266 174.900 -0.037 0.000 1.022 501 G CA -0.130 44.858 45.100 -0.186 0.000 0.741 501 G HN 0.243 nan 8.290 nan 0.000 0.508 502 F N -0.402 119.289 119.950 -0.432 0.000 2.293 502 F HA 0.373 4.902 4.527 0.004 0.000 0.297 502 F C 1.437 177.116 175.800 -0.203 0.000 1.089 502 F CA 0.595 58.354 58.000 -0.401 0.000 1.377 502 F CB -0.529 38.109 39.000 -0.603 0.000 1.051 502 F HN 0.417 nan 8.300 nan 0.000 0.511 503 F N -2.258 117.753 119.950 0.100 0.000 2.831 503 F HA 0.677 5.204 4.527 0.001 0.000 0.318 503 F C -1.021 174.779 175.800 0.001 0.000 1.174 503 F CA -2.268 55.753 58.000 0.034 0.000 0.918 503 F CB 0.972 39.987 39.000 0.024 0.000 1.364 503 F HN -0.437 nan 8.300 nan 0.000 0.475 504 K N 0.154 120.782 120.400 0.380 0.000 2.433 504 K HA 0.382 4.703 4.320 0.002 0.000 0.252 504 K C 0.295 176.979 176.600 0.140 0.000 1.015 504 K CA -1.122 55.294 56.287 0.215 0.000 0.860 504 K CB 2.836 35.399 32.500 0.105 0.000 1.359 504 K HN 0.722 nan 8.250 nan 0.000 0.452 505 K N 0.652 121.105 120.400 0.088 0.000 2.090 505 K HA -0.251 4.070 4.320 0.002 0.000 0.218 505 K C 1.417 178.014 176.600 -0.005 0.000 1.055 505 K CA 2.413 58.721 56.287 0.034 0.000 0.941 505 K CB -0.484 32.032 32.500 0.027 0.000 0.722 505 K HN 0.817 nan 8.250 nan 0.000 0.458 506 G N 0.430 109.231 108.800 0.000 0.000 2.920 506 G HA2 -0.063 3.898 3.960 0.002 0.000 0.208 506 G HA3 -0.063 3.898 3.960 0.002 0.000 0.208 506 G C -0.279 174.599 174.900 -0.037 0.000 1.159 506 G CA -0.087 45.002 45.100 -0.018 0.000 0.784 506 G HN 0.317 nan 8.290 nan 0.000 0.535 507 D N 0.244 120.616 120.400 -0.046 0.000 2.382 507 D HA 0.249 4.890 4.640 0.002 0.000 0.240 507 D C 0.199 176.415 176.300 -0.141 0.000 1.146 507 D CA 0.048 54.003 54.000 -0.075 0.000 0.897 507 D CB 2.085 42.857 40.800 -0.045 0.000 1.197 507 D HN -0.125 nan 8.370 nan 0.000 0.432 508 V N 1.815 121.658 119.914 -0.118 0.000 2.439 508 V HA 0.417 4.538 4.120 0.002 0.000 0.282 508 V C 0.494 176.488 176.094 -0.167 0.000 1.039 508 V CA -0.576 61.647 62.300 -0.128 0.000 0.913 508 V CB 1.329 33.104 31.823 -0.081 0.000 0.983 508 V HN 0.414 nan 8.190 nan 0.000 0.460 509 V N 3.232 123.026 119.914 -0.199 0.000 3.102 509 V HA 0.691 4.812 4.120 0.002 0.000 0.312 509 V C -0.800 175.215 176.094 -0.131 0.000 1.135 509 V CA -0.986 61.195 62.300 -0.198 0.000 1.022 509 V CB 2.464 34.084 31.823 -0.338 0.000 1.056 509 V HN 0.523 nan 8.190 nan 0.000 0.436 510 I N 2.033 122.543 120.570 -0.100 0.000 2.392 510 I HA 0.632 4.803 4.170 0.002 0.000 0.295 510 I C -0.253 175.836 176.117 -0.047 0.000 0.985 510 I CA -0.697 60.561 61.300 -0.070 0.000 1.221 510 I CB 1.449 39.407 38.000 -0.070 0.000 1.366 510 I HN 0.501 nan 8.210 nan 0.000 0.467 511 V N 6.838 126.732 119.914 -0.032 0.000 2.483 511 V HA 0.455 4.576 4.120 0.002 0.000 0.297 511 V C -0.106 175.992 176.094 0.006 0.000 1.027 511 V CA -0.599 61.694 62.300 -0.012 0.000 0.855 511 V CB 2.281 34.092 31.823 -0.019 0.000 0.995 511 V HN 0.425 nan 8.190 nan 0.000 0.424 512 L N 5.483 126.718 121.223 0.020 0.000 2.305 512 L HA 0.816 5.157 4.340 0.002 0.000 0.284 512 L C 0.288 177.190 176.870 0.053 0.000 1.013 512 L CA -0.145 54.719 54.840 0.039 0.000 0.819 512 L CB 1.889 43.971 42.059 0.039 0.000 1.227 512 L HN 0.853 nan 8.230 nan 0.000 0.417 513 T N -0.601 114.000 114.554 0.079 0.000 2.778 513 T HA 0.778 5.129 4.350 0.002 0.000 0.293 513 T C -0.092 174.721 174.700 0.188 0.000 1.144 513 T CA -0.569 61.593 62.100 0.103 0.000 1.010 513 T CB 2.016 70.916 68.868 0.053 0.000 1.325 513 T HN 0.561 nan 8.240 nan 0.000 0.515 514 G N -0.927 108.038 108.800 0.275 0.000 2.820 514 G HA2 0.526 4.487 3.960 0.002 0.000 0.291 514 G HA3 0.526 4.487 3.960 0.002 0.000 0.291 514 G C 0.244 175.451 174.900 0.511 0.000 1.323 514 G CA -0.691 44.625 45.100 0.361 0.000 1.055 514 G HN 0.954 nan 8.290 nan 0.000 0.520 515 W N -0.396 121.061 121.300 0.262 0.000 3.211 515 W HA 0.329 4.990 4.660 0.001 0.000 0.292 515 W C 0.301 176.726 176.519 -0.157 0.000 1.268 515 W CA -0.249 57.196 57.345 0.166 0.000 1.702 515 W CB -0.298 29.196 29.460 0.057 0.000 1.092 515 W HN 0.618 nan 8.180 nan 0.000 0.643 516 R N -0.051 119.902 120.500 -0.912 0.000 2.692 516 R HA 0.519 4.860 4.340 0.002 0.000 0.269 516 R C -3.287 172.340 176.300 -1.120 0.000 1.030 516 R CA -1.630 53.602 56.100 -1.447 0.000 0.882 516 R CB 0.795 30.098 30.300 -1.662 0.000 1.250 516 R HN -0.398 nan 8.270 nan 0.000 0.465 517 P HA 0.273 nan 4.420 nan 0.000 0.270 517 P C -0.252 176.922 177.300 -0.211 0.000 1.227 517 P CA 1.150 63.975 63.100 -0.457 0.000 0.788 517 P CB 0.518 31.934 31.700 -0.473 0.000 0.926 518 G N -0.214 108.597 108.800 0.018 0.000 2.690 518 G HA2 -0.049 3.912 3.960 0.002 0.000 0.686 518 G HA3 -0.049 3.912 3.960 0.002 0.000 0.686 518 G C -0.457 174.556 174.900 0.188 0.000 1.277 518 G CA -0.753 44.425 45.100 0.131 0.000 0.799 518 G HN 0.479 nan 8.290 nan 0.000 0.613 519 S N -0.345 115.369 115.700 0.024 0.000 2.632 519 S HA 0.642 5.113 4.470 0.002 0.000 0.267 519 S C 1.524 175.835 174.600 -0.483 0.000 1.276 519 S CA 1.316 59.439 58.200 -0.128 0.000 0.998 519 S CB 1.235 64.368 63.200 -0.112 0.000 0.953 519 S HN 2.622 nan 8.310 nan 0.000 0.547 520 G N 0.299 108.836 108.800 -0.438 0.000 2.157 520 G HA2 -0.224 3.737 3.960 0.002 0.000 0.248 520 G HA3 -0.224 3.737 3.960 0.002 0.000 0.248 520 G C 0.140 174.609 174.900 -0.719 0.000 0.979 520 G CA 0.047 44.793 45.100 -0.590 0.000 0.650 520 G HN 0.579 nan 8.290 nan 0.000 0.529 521 F N 1.487 121.427 119.950 -0.015 0.000 2.654 521 F HA 0.337 4.865 4.527 0.002 0.000 0.303 521 F C 1.382 177.258 175.800 0.127 0.000 1.099 521 F CA -0.127 57.883 58.000 0.016 0.000 1.270 521 F CB 0.335 39.109 39.000 -0.376 0.000 1.024 521 F HN -0.007 nan 8.300 nan 0.000 0.548 522 T N 3.255 117.918 114.554 0.183 0.000 2.829 522 T HA 0.039 4.390 4.350 0.002 0.000 0.293 522 T C 1.039 175.872 174.700 0.221 0.000 0.970 522 T CA 0.422 62.632 62.100 0.184 0.000 1.168 522 T CB 0.062 68.988 68.868 0.096 0.000 0.911 522 T HN 0.497 nan 8.240 nan 0.000 0.535 523 N N 0.655 119.506 118.700 0.253 0.000 1.958 523 N HA -0.014 4.727 4.740 0.002 0.000 0.223 523 N C -0.786 174.820 175.510 0.160 0.000 1.395 523 N CA -0.422 52.755 53.050 0.212 0.000 0.737 523 N CB 0.680 39.335 38.487 0.279 0.000 1.155 523 N HN 0.386 nan 8.380 nan 0.000 0.529 524 T N 1.970 116.619 114.554 0.158 0.000 2.812 524 T HA 0.487 4.838 4.350 0.002 0.000 0.282 524 T C -0.712 174.034 174.700 0.076 0.000 0.990 524 T CA -0.493 61.678 62.100 0.117 0.000 0.960 524 T CB 1.877 70.832 68.868 0.145 0.000 0.948 524 T HN 0.237 nan 8.240 nan 0.000 0.438 525 M N 4.107 123.737 119.600 0.050 0.000 2.253 525 M HA 0.575 5.056 4.480 0.002 0.000 0.314 525 M C -1.346 174.962 176.300 0.013 0.000 1.019 525 M CA -0.573 54.743 55.300 0.026 0.000 0.932 525 M CB 1.289 33.899 32.600 0.016 0.000 1.606 525 M HN 0.483 nan 8.290 nan 0.000 0.430 526 R N 3.109 123.610 120.500 0.002 0.000 2.686 526 R HA 0.694 5.035 4.340 0.002 0.000 0.286 526 R C -1.442 174.842 176.300 -0.026 0.000 0.969 526 R CA -0.900 55.195 56.100 -0.009 0.000 0.898 526 R CB 2.730 33.026 30.300 -0.008 0.000 1.183 526 R HN 0.545 nan 8.270 nan 0.000 0.456 527 V N 4.129 124.025 119.914 -0.030 0.000 2.350 527 V HA 0.411 4.532 4.120 0.002 0.000 0.276 527 V C -0.027 176.037 176.094 -0.050 0.000 1.028 527 V CA -0.545 61.728 62.300 -0.045 0.000 0.860 527 V CB 1.273 33.073 31.823 -0.038 0.000 0.990 527 V HN 0.591 nan 8.190 nan 0.000 0.453 528 V N 3.770 123.641 119.914 -0.071 0.000 3.078 528 V HA 0.804 4.925 4.120 0.002 0.000 0.311 528 V C -2.822 173.209 176.094 -0.106 0.000 1.138 528 V CA -2.412 59.843 62.300 -0.076 0.000 1.007 528 V CB 2.541 34.322 31.823 -0.071 0.000 1.045 528 V HN 0.616 nan 8.190 nan 0.000 0.432 529 P HA 0.343 nan 4.420 nan 0.000 0.281 529 P C -0.440 176.775 177.300 -0.141 0.000 1.249 529 P CA -0.289 62.746 63.100 -0.108 0.000 0.810 529 P CB 1.687 33.346 31.700 -0.069 0.000 1.008 530 V N 4.647 124.448 119.914 -0.188 0.000 2.508 530 V HA 0.106 4.227 4.120 0.002 0.000 0.281 530 V C -1.658 174.387 176.094 -0.083 0.000 1.041 530 V CA -1.173 61.000 62.300 -0.212 0.000 1.016 530 V CB 0.090 31.717 31.823 -0.327 0.000 0.984 530 V HN 0.604 nan 8.190 nan 0.000 0.478 531 P HA 0.000 nan 4.420 nan 0.000 0.216 531 P CA 0.000 63.092 63.100 -0.014 0.000 0.800 531 P CB 0.000 31.699 31.700 -0.001 0.000 0.726