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 3gqy_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 QVXXXXADFL 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 AVRMQHLIAR 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 0.010 0.000 1.022 14 Q CB 0.000 28.735 28.738 -0.004 0.000 1.108 15 T N -2.754 111.819 114.554 0.032 0.000 2.901 15 T HA 0.497 4.829 4.350 -0.030 0.000 0.293 15 T C 0.146 174.873 174.700 0.045 0.000 1.084 15 T CA 0.457 62.576 62.100 0.031 0.000 1.008 15 T CB 1.613 70.496 68.868 0.025 0.000 1.170 15 T HN 0.798 nan 8.240 nan 0.000 0.509 16 Q N 0.985 120.810 119.800 0.042 0.000 2.480 16 Q HA -0.220 4.103 4.340 -0.030 0.000 0.265 16 Q C -0.205 175.846 176.000 0.086 0.000 1.072 16 Q CA 0.648 56.485 55.803 0.056 0.000 1.018 16 Q CB -1.672 27.095 28.738 0.049 0.000 1.433 16 Q HN 0.789 nan 8.270 nan 0.000 0.513 17 Q N -2.200 117.646 119.800 0.076 0.000 2.457 17 Q HA -0.243 4.079 4.340 -0.030 0.000 0.283 17 Q C 0.657 176.734 176.000 0.128 0.000 1.234 17 Q CA 1.491 57.347 55.803 0.089 0.000 0.877 17 Q CB -2.003 26.785 28.738 0.084 0.000 1.250 17 Q HN 0.693 nan 8.270 nan 0.000 0.481 18 L N -1.256 120.040 121.223 0.121 0.000 2.201 18 L HA -0.179 4.143 4.340 -0.030 0.000 0.212 18 L C 2.286 179.248 176.870 0.153 0.000 1.105 18 L CA 1.543 56.460 54.840 0.129 0.000 0.775 18 L CB -0.388 41.730 42.059 0.099 0.000 0.913 18 L HN 0.351 nan 8.230 nan 0.000 0.440 19 H N 0.453 119.554 119.070 0.052 0.000 2.326 19 H HA -0.116 4.421 4.556 -0.032 0.000 0.301 19 H C 2.158 177.521 175.328 0.058 0.000 1.081 19 H CA 1.578 57.650 56.048 0.041 0.000 1.334 19 H CB 0.044 29.813 29.762 0.012 0.000 1.385 19 H HN 0.229 nan 8.280 nan 0.000 0.504 20 A N 0.832 123.628 122.820 -0.041 0.000 1.972 20 A HA -0.052 4.250 4.320 -0.030 0.000 0.219 20 A C 2.598 180.333 177.584 0.251 0.000 1.169 20 A CA 1.584 53.578 52.037 -0.073 0.000 0.635 20 A CB -1.264 17.595 19.000 -0.235 0.000 0.810 20 A HN 0.626 nan 8.150 nan 0.000 0.446 21 A N -0.712 122.258 122.820 0.249 0.000 1.978 21 A HA -0.103 4.199 4.320 -0.030 0.000 0.220 21 A C 2.062 179.772 177.584 0.210 0.000 1.170 21 A CA 1.805 54.015 52.037 0.287 0.000 0.636 21 A CB -0.449 18.671 19.000 0.201 0.000 0.810 21 A HN 0.527 nan 8.150 nan 0.000 0.448 22 M N -0.224 119.450 119.600 0.124 0.000 2.495 22 M HA 0.237 4.699 4.480 -0.030 0.000 0.237 22 M C 0.871 177.221 176.300 0.082 0.000 1.131 22 M CA 0.020 55.367 55.300 0.079 0.000 1.032 22 M CB -0.011 32.621 32.600 0.053 0.000 1.513 22 M HN 0.375 nan 8.290 nan 0.000 0.488 23 A N 0.781 123.671 122.820 0.116 0.000 2.531 23 A HA -0.018 4.284 4.320 -0.030 0.000 0.236 23 A C 0.584 178.285 177.584 0.195 0.000 1.062 23 A CA 0.065 52.151 52.037 0.081 0.000 0.760 23 A CB 0.157 19.160 19.000 0.005 0.000 0.995 23 A HN 0.327 nan 8.150 nan 0.000 0.501 24 D N 0.004 120.471 120.400 0.112 0.000 2.333 24 D HA 0.041 4.663 4.640 -0.030 0.000 0.208 24 D C 0.799 177.198 176.300 0.164 0.000 0.984 24 D CA 1.630 55.709 54.000 0.132 0.000 0.873 24 D CB 0.172 41.012 40.800 0.067 0.000 0.935 24 D HN 0.748 nan 8.370 nan 0.000 0.521 25 T N -3.414 111.200 114.554 0.101 0.000 2.916 25 T HA 0.295 4.627 4.350 -0.030 0.000 0.292 25 T C 0.684 175.307 174.700 -0.127 0.000 1.055 25 T CA -0.881 61.259 62.100 0.068 0.000 1.009 25 T CB 1.540 70.426 68.868 0.031 0.000 1.118 25 T HN -0.143 nan 8.240 nan 0.000 0.497 26 F N 1.027 120.821 119.950 -0.260 0.000 2.134 26 F HA 0.004 4.508 4.527 -0.039 0.000 0.299 26 F C 1.916 177.580 175.800 -0.227 0.000 1.097 26 F CA 1.144 58.873 58.000 -0.452 0.000 1.264 26 F CB -0.154 38.714 39.000 -0.222 0.000 1.001 26 F HN 0.528 nan 8.300 nan 0.000 0.479 27 L N 0.937 122.103 121.223 -0.096 0.000 1.989 27 L HA -0.211 4.112 4.340 -0.030 0.000 0.211 27 L C 2.441 179.176 176.870 -0.225 0.000 1.071 27 L CA 2.493 57.249 54.840 -0.141 0.000 0.749 27 L CB -1.559 40.482 42.059 -0.029 0.000 0.890 27 L HN 0.233 nan 8.230 nan 0.000 0.431 28 E N -1.681 118.413 120.200 -0.176 0.000 2.150 28 E HA -0.297 4.035 4.350 -0.030 0.000 0.193 28 E C 2.281 178.732 176.600 -0.249 0.000 0.985 28 E CA 1.369 57.667 56.400 -0.169 0.000 0.814 28 E CB -0.632 29.006 29.700 -0.103 0.000 0.752 28 E HN 0.858 nan 8.360 nan 0.000 0.466 29 H N 0.009 118.798 119.070 -0.469 0.000 2.319 29 H HA -0.056 4.477 4.556 -0.038 0.000 0.299 29 H C 2.210 177.240 175.328 -0.498 0.000 1.092 29 H CA 2.633 58.354 56.048 -0.545 0.000 1.302 29 H CB -0.330 28.850 29.762 -0.970 0.000 1.373 29 H HN 0.294 nan 8.280 nan 0.000 0.497 30 M N -0.655 118.515 119.600 -0.718 0.000 2.080 30 M HA -0.226 4.236 4.480 -0.030 0.000 0.260 30 M C 2.557 178.640 176.300 -0.361 0.000 1.068 30 M CA 1.664 56.622 55.300 -0.570 0.000 1.109 30 M CB -0.489 31.829 32.600 -0.470 0.000 1.342 30 M HN 0.418 nan 8.290 nan 0.000 0.405 31 C N 0.009 119.142 119.300 -0.278 0.000 2.410 31 C HA -0.130 4.312 4.460 -0.030 0.000 0.281 31 C C 2.502 177.402 174.990 -0.149 0.000 1.318 31 C CA 0.911 59.825 59.018 -0.174 0.000 1.776 31 C CB -1.330 26.333 27.740 -0.128 0.000 1.942 31 C HN 0.458 nan 8.230 nan 0.000 0.508 32 R N -0.260 120.116 120.500 -0.206 0.000 2.334 32 R HA 0.238 4.560 4.340 -0.030 0.000 0.216 32 R C 0.148 176.375 176.300 -0.122 0.000 0.905 32 R CA -0.157 55.869 56.100 -0.124 0.000 1.064 32 R CB -0.022 30.146 30.300 -0.219 0.000 1.046 32 R HN 0.474 nan 8.270 nan 0.000 0.508 33 L N 2.206 123.295 121.223 -0.224 0.000 2.559 33 L HA -0.027 4.295 4.340 -0.030 0.000 0.274 33 L C -0.098 176.720 176.870 -0.087 0.000 1.205 33 L CA 0.413 55.143 54.840 -0.183 0.000 0.907 33 L CB 0.108 42.033 42.059 -0.224 0.000 1.153 33 L HN -0.040 nan 8.230 nan 0.000 0.490 34 D N 3.703 124.074 120.400 -0.048 0.000 2.505 34 D HA 0.201 4.823 4.640 -0.030 0.000 0.250 34 D C 0.790 177.079 176.300 -0.019 0.000 1.164 34 D CA -0.575 53.411 54.000 -0.022 0.000 0.870 34 D CB 1.290 42.092 40.800 0.004 0.000 1.160 34 D HN 0.454 nan 8.370 nan 0.000 0.549 35 I N -0.170 120.387 120.570 -0.022 0.000 2.916 35 I HA 0.023 4.175 4.170 -0.030 0.000 0.267 35 I C 0.145 176.255 176.117 -0.012 0.000 1.263 35 I CA 0.826 62.115 61.300 -0.018 0.000 1.471 35 I CB 0.201 38.190 38.000 -0.019 0.000 1.089 35 I HN 0.033 nan 8.210 nan 0.000 0.468 36 D N 1.048 121.441 120.400 -0.011 0.000 2.402 36 D HA 0.109 4.731 4.640 -0.030 0.000 0.216 36 D C 0.416 176.714 176.300 -0.004 0.000 1.128 36 D CA 0.290 54.285 54.000 -0.008 0.000 0.833 36 D CB 0.650 41.443 40.800 -0.012 0.000 0.971 36 D HN 0.221 nan 8.370 nan 0.000 0.503 37 S N 2.153 117.853 115.700 0.001 0.000 2.466 37 S HA 0.377 4.829 4.470 -0.030 0.000 0.313 37 S C -2.650 171.957 174.600 0.012 0.000 1.078 37 S CA -1.471 56.735 58.200 0.010 0.000 1.115 37 S CB 0.708 63.921 63.200 0.022 0.000 1.006 37 S HN -0.173 nan 8.310 nan 0.000 0.487 38 P HA 0.369 nan 4.420 nan 0.000 0.275 38 P C -2.647 174.661 177.300 0.013 0.000 1.228 38 P CA -1.541 61.565 63.100 0.009 0.000 0.786 38 P CB 0.022 31.727 31.700 0.009 0.000 0.927 39 P HA 0.157 nan 4.420 nan 0.000 0.274 39 P C 0.198 177.501 177.300 0.004 0.000 1.256 39 P CA -0.356 62.747 63.100 0.005 0.000 0.795 39 P CB 0.212 31.904 31.700 -0.013 0.000 1.038 40 I N -2.547 118.021 120.570 -0.003 0.000 3.327 40 I HA 0.078 4.230 4.170 -0.030 0.000 0.280 40 I C 0.920 177.034 176.117 -0.005 0.000 1.207 40 I CA -0.161 61.134 61.300 -0.007 0.000 1.280 40 I CB -0.485 37.494 38.000 -0.034 0.000 1.417 40 I HN 0.174 nan 8.210 nan 0.000 0.639 41 T N 1.875 116.442 114.554 0.022 0.000 2.812 41 T HA 0.061 4.393 4.350 -0.030 0.000 0.264 41 T C 1.031 175.760 174.700 0.049 0.000 1.042 41 T CA 1.094 63.241 62.100 0.078 0.000 1.140 41 T CB -0.291 68.675 68.868 0.163 0.000 0.870 41 T HN 0.750 nan 8.240 nan 0.000 0.445 42 A N 2.168 124.896 122.820 -0.154 0.000 2.477 42 A HA 0.446 4.748 4.320 -0.030 0.000 0.246 42 A C 0.529 178.010 177.584 -0.172 0.000 1.078 42 A CA -0.224 51.565 52.037 -0.413 0.000 0.770 42 A CB 0.176 18.582 19.000 -0.990 0.000 1.011 42 A HN 0.246 nan 8.150 nan 0.000 0.494 43 R N 2.490 122.959 120.500 -0.052 0.000 2.393 43 R HA 0.232 4.554 4.340 -0.030 0.000 0.315 43 R C -0.702 175.627 176.300 0.048 0.000 0.952 43 R CA -0.601 55.490 56.100 -0.014 0.000 0.842 43 R CB 0.823 31.122 30.300 -0.002 0.000 1.163 43 R HN 0.852 nan 8.270 nan 0.000 0.450 44 N N 1.138 119.855 118.700 0.028 0.000 2.368 44 N HA -0.005 4.717 4.740 -0.030 0.000 0.176 44 N C -0.274 175.295 175.510 0.099 0.000 1.021 44 N CA 0.730 53.820 53.050 0.066 0.000 0.888 44 N CB 0.333 38.850 38.487 0.049 0.000 0.995 44 N HN 0.463 nan 8.380 nan 0.000 0.437 45 T N 0.998 115.597 114.554 0.075 0.000 2.779 45 T HA 0.350 4.683 4.350 -0.030 0.000 0.296 45 T C 0.760 175.509 174.700 0.082 0.000 0.938 45 T CA -0.514 61.627 62.100 0.069 0.000 1.119 45 T CB 0.950 69.844 68.868 0.042 0.000 0.891 45 T HN 0.125 nan 8.240 nan 0.000 0.526 46 G N 2.921 111.771 108.800 0.084 0.000 2.432 46 G HA2 0.428 4.370 3.960 -0.030 0.000 0.239 46 G HA3 0.428 4.370 3.960 -0.030 0.000 0.239 46 G C -0.310 174.614 174.900 0.040 0.000 1.291 46 G CA -0.488 44.655 45.100 0.073 0.000 0.863 46 G HN 0.771 nan 8.290 nan 0.000 0.560 47 I N 2.243 122.823 120.570 0.018 0.000 2.355 47 I HA 0.274 4.426 4.170 -0.030 0.000 0.288 47 I C -0.138 175.985 176.117 0.010 0.000 0.999 47 I CA -0.436 60.877 61.300 0.021 0.000 1.163 47 I CB 1.602 39.623 38.000 0.035 0.000 1.316 47 I HN 0.233 nan 8.210 nan 0.000 0.454 48 I N 5.891 126.485 120.570 0.039 0.000 2.321 48 I HA 0.309 4.461 4.170 -0.030 0.000 0.291 48 I C -0.568 175.593 176.117 0.074 0.000 0.998 48 I CA -0.331 61.013 61.300 0.074 0.000 1.227 48 I CB 1.131 39.209 38.000 0.131 0.000 1.368 48 I HN 0.520 nan 8.210 nan 0.000 0.466 49 C N 4.155 123.496 119.300 0.068 0.000 2.319 49 C HA 0.374 4.817 4.460 -0.030 0.000 0.323 49 C C 0.643 175.683 174.990 0.084 0.000 1.277 49 C CA -0.653 58.405 59.018 0.067 0.000 1.517 49 C CB 0.894 28.661 27.740 0.046 0.000 2.206 49 C HN 0.678 nan 8.230 nan 0.000 0.486 50 T N 5.297 119.908 114.554 0.096 0.000 2.834 50 T HA 0.264 4.596 4.350 -0.030 0.000 0.298 50 T C 0.332 175.092 174.700 0.100 0.000 0.966 50 T CA 0.077 62.243 62.100 0.110 0.000 1.141 50 T CB -0.013 68.925 68.868 0.118 0.000 0.905 50 T HN 0.366 nan 8.240 nan 0.000 0.535 51 I N 2.962 123.598 120.570 0.109 0.000 2.428 51 I HA 0.698 4.850 4.170 -0.030 0.000 0.296 51 I C 0.925 177.121 176.117 0.133 0.000 0.985 51 I CA -0.218 61.142 61.300 0.101 0.000 1.260 51 I CB 0.931 38.981 38.000 0.084 0.000 1.389 51 I HN 0.816 nan 8.210 nan 0.000 0.484 52 G N 5.597 114.466 108.800 0.114 0.000 2.634 52 G HA2 0.431 4.373 3.960 -0.030 0.000 0.309 52 G HA3 0.431 4.373 3.960 -0.030 0.000 0.309 52 G C -2.670 172.300 174.900 0.117 0.000 1.299 52 G CA -0.375 44.815 45.100 0.150 0.000 0.798 52 G HN 0.261 nan 8.290 nan 0.000 0.490 53 P HA -0.070 nan 4.420 nan 0.000 0.217 53 P C 1.867 179.192 177.300 0.042 0.000 1.148 53 P CA 2.403 65.556 63.100 0.089 0.000 0.834 53 P CB 0.148 31.886 31.700 0.063 0.000 0.783 54 A N -0.834 122.006 122.820 0.033 0.000 2.119 54 A HA -0.010 4.292 4.320 -0.030 0.000 0.216 54 A C 1.723 179.317 177.584 0.016 0.000 1.152 54 A CA 1.643 53.688 52.037 0.013 0.000 0.708 54 A CB -0.698 18.306 19.000 0.007 0.000 0.805 54 A HN 0.326 nan 8.150 nan 0.000 0.460 55 S N -2.413 113.304 115.700 0.028 0.000 2.960 55 S HA 0.251 4.703 4.470 -0.030 0.000 0.256 55 S C 1.019 175.632 174.600 0.021 0.000 1.017 55 S CA 0.025 58.242 58.200 0.027 0.000 1.144 55 S CB -0.125 63.098 63.200 0.038 0.000 1.109 55 S HN 0.483 nan 8.310 nan 0.000 0.638 56 R N 2.681 123.187 120.500 0.009 0.000 2.161 56 R HA 0.141 4.463 4.340 -0.030 0.000 0.213 56 R C 0.804 177.086 176.300 -0.030 0.000 1.055 56 R CA 0.992 57.080 56.100 -0.021 0.000 0.996 56 R CB -0.018 30.252 30.300 -0.049 0.000 0.901 56 R HN 0.536 nan 8.270 nan 0.000 0.456 57 S N -0.789 114.901 115.700 -0.016 0.000 2.576 57 S HA 0.042 4.494 4.470 -0.030 0.000 0.276 57 S C 1.447 176.044 174.600 -0.006 0.000 1.339 57 S CA -0.719 57.471 58.200 -0.016 0.000 1.039 57 S CB 1.789 64.983 63.200 -0.010 0.000 0.902 57 S HN -0.034 nan 8.310 nan 0.000 0.516 58 V N 2.133 122.041 119.914 -0.010 0.000 2.324 58 V HA -0.210 3.893 4.120 -0.030 0.000 0.250 58 V C 2.754 178.851 176.094 0.005 0.000 1.060 58 V CA 2.430 64.728 62.300 -0.003 0.000 1.042 58 V CB -1.262 30.553 31.823 -0.014 0.000 0.650 58 V HN 1.071 nan 8.190 nan 0.000 0.450 59 E N -0.056 120.144 120.200 0.000 0.000 2.058 59 E HA -0.246 4.086 4.350 -0.030 0.000 0.194 59 E C 2.218 178.832 176.600 0.023 0.000 0.997 59 E CA 2.065 58.470 56.400 0.007 0.000 0.801 59 E CB -0.149 29.552 29.700 0.002 0.000 0.746 59 E HN 0.631 nan 8.360 nan 0.000 0.450 60 T N 1.111 115.677 114.554 0.020 0.000 2.857 60 T HA -0.050 4.282 4.350 -0.030 0.000 0.266 60 T C 1.890 176.614 174.700 0.039 0.000 1.048 60 T CA 0.777 62.893 62.100 0.027 0.000 1.139 60 T CB -0.113 68.766 68.868 0.018 0.000 0.874 60 T HN 0.131 nan 8.240 nan 0.000 0.455 61 L N 0.588 121.835 121.223 0.040 0.000 2.083 61 L HA -0.101 4.221 4.340 -0.030 0.000 0.209 61 L C 2.646 179.571 176.870 0.091 0.000 1.083 61 L CA 1.330 56.201 54.840 0.052 0.000 0.752 61 L CB -0.441 41.645 42.059 0.045 0.000 0.899 61 L HN 0.200 nan 8.230 nan 0.000 0.433 62 K N -0.377 120.092 120.400 0.115 0.000 2.063 62 K HA -0.178 4.124 4.320 -0.030 0.000 0.208 62 K C 2.047 178.766 176.600 0.198 0.000 1.048 62 K CA 1.145 57.567 56.287 0.226 0.000 0.928 62 K CB -0.045 32.547 32.500 0.153 0.000 0.713 62 K HN 0.243 nan 8.250 nan 0.000 0.442 63 E N 0.285 120.551 120.200 0.109 0.000 2.152 63 E HA -0.075 4.257 4.350 -0.030 0.000 0.192 63 E C 2.001 178.622 176.600 0.034 0.000 0.983 63 E CA 0.781 57.223 56.400 0.070 0.000 0.818 63 E CB -0.010 29.721 29.700 0.052 0.000 0.758 63 E HN 0.292 nan 8.360 nan 0.000 0.467 64 M N 0.213 119.834 119.600 0.035 0.000 2.117 64 M HA -0.116 4.346 4.480 -0.030 0.000 0.262 64 M C 2.467 178.754 176.300 -0.020 0.000 1.065 64 M CA 1.176 56.483 55.300 0.012 0.000 1.114 64 M CB -0.804 31.809 32.600 0.021 0.000 1.361 64 M HN 0.085 nan 8.290 nan 0.000 0.408 65 I N 0.133 120.693 120.570 -0.016 0.000 2.179 65 I HA -0.317 3.835 4.170 -0.030 0.000 0.242 65 I C 2.319 178.339 176.117 -0.163 0.000 1.088 65 I CA 1.404 62.648 61.300 -0.092 0.000 1.357 65 I CB -0.430 37.522 38.000 -0.081 0.000 1.051 65 I HN 0.300 nan 8.210 nan 0.000 0.409 66 K N 0.331 120.648 120.400 -0.138 0.000 2.147 66 K HA -0.094 4.208 4.320 -0.030 0.000 0.205 66 K C 2.125 178.645 176.600 -0.134 0.000 1.049 66 K CA 1.381 57.575 56.287 -0.155 0.000 0.936 66 K CB -0.120 32.341 32.500 -0.066 0.000 0.722 66 K HN 0.157 nan 8.250 nan 0.000 0.446 67 S N -0.949 114.692 115.700 -0.099 0.000 2.496 67 S HA 0.048 4.500 4.470 -0.030 0.000 0.224 67 S C 1.199 175.701 174.600 -0.162 0.000 0.996 67 S CA 0.872 59.005 58.200 -0.111 0.000 0.927 67 S CB 0.635 63.810 63.200 -0.042 0.000 0.774 67 S HN 0.617 nan 8.310 nan 0.000 0.524 68 G N 0.876 109.596 108.800 -0.133 0.000 2.370 68 G HA2 -0.156 3.786 3.960 -0.030 0.000 0.174 68 G HA3 -0.156 3.786 3.960 -0.030 0.000 0.174 68 G C 0.068 174.929 174.900 -0.066 0.000 1.002 68 G CA -0.295 44.742 45.100 -0.105 0.000 0.730 68 G HN 0.373 nan 8.290 nan 0.000 0.497 69 M N 1.301 120.859 119.600 -0.070 0.000 2.284 69 M HA 0.275 4.737 4.480 -0.030 0.000 0.351 69 M C 1.001 177.206 176.300 -0.158 0.000 1.443 69 M CA 1.058 56.314 55.300 -0.074 0.000 1.031 69 M CB 0.086 32.659 32.600 -0.044 0.000 1.893 69 M HN 0.264 nan 8.290 nan 0.000 0.456 70 N N 2.625 121.197 118.700 -0.214 0.000 2.407 70 N HA 0.177 4.900 4.740 -0.030 0.000 0.182 70 N C -1.049 174.267 175.510 -0.323 0.000 1.079 70 N CA -0.169 52.583 53.050 -0.497 0.000 0.882 70 N CB 0.935 38.992 38.487 -0.716 0.000 1.106 70 N HN 0.401 nan 8.380 nan 0.000 0.461 71 V N 0.799 120.642 119.914 -0.118 0.000 2.638 71 V HA 0.667 4.769 4.120 -0.030 0.000 0.306 71 V C -0.931 175.172 176.094 0.015 0.000 1.052 71 V CA -1.267 61.026 62.300 -0.012 0.000 0.885 71 V CB 1.636 33.504 31.823 0.074 0.000 0.999 71 V HN 0.090 nan 8.190 nan 0.000 0.424 72 A N 4.650 127.479 122.820 0.015 0.000 2.269 72 A HA 0.696 4.998 4.320 -0.030 0.000 0.302 72 A C 0.070 177.669 177.584 0.024 0.000 1.266 72 A CA -0.423 51.632 52.037 0.031 0.000 0.894 72 A CB 0.273 19.292 19.000 0.032 0.000 1.147 72 A HN 0.860 nan 8.150 nan 0.000 0.537 73 R N 3.264 123.797 120.500 0.056 0.000 2.312 73 R HA 0.584 4.906 4.340 -0.030 0.000 0.311 73 R C -1.471 174.881 176.300 0.088 0.000 1.004 73 R CA -0.449 55.676 56.100 0.041 0.000 0.902 73 R CB 0.499 30.888 30.300 0.149 0.000 1.073 73 R HN 0.699 nan 8.270 nan 0.000 0.457 74 L N 4.076 125.353 121.223 0.090 0.000 2.287 74 L HA 0.321 4.643 4.340 -0.030 0.000 0.287 74 L C -0.154 176.833 176.870 0.195 0.000 1.022 74 L CA -0.908 54.032 54.840 0.166 0.000 0.814 74 L CB 1.486 43.677 42.059 0.219 0.000 1.217 74 L HN 0.576 nan 8.230 nan 0.000 0.420 75 N N 2.569 121.379 118.700 0.184 0.000 2.437 75 N HA 0.159 4.881 4.740 -0.030 0.000 0.243 75 N C 0.114 175.706 175.510 0.137 0.000 1.041 75 N CA -0.135 53.029 53.050 0.191 0.000 0.940 75 N CB 0.569 39.170 38.487 0.190 0.000 1.133 75 N HN 0.351 nan 8.380 nan 0.000 0.506 76 F N 1.272 121.185 119.950 -0.061 0.000 2.804 76 F HA 0.118 4.626 4.527 -0.031 0.000 0.303 76 F C 2.118 177.908 175.800 -0.018 0.000 1.154 76 F CA 0.055 58.022 58.000 -0.054 0.000 1.401 76 F CB 0.017 38.953 39.000 -0.107 0.000 1.106 76 F HN 0.450 nan 8.300 nan 0.000 0.568 77 S N -1.312 114.399 115.700 0.018 0.000 2.419 77 S HA -0.139 4.313 4.470 -0.030 0.000 0.235 77 S C 0.227 174.535 174.600 -0.486 0.000 1.019 77 S CA 1.158 59.209 58.200 -0.248 0.000 0.982 77 S CB -0.471 62.490 63.200 -0.398 0.000 0.789 77 S HN 0.449 nan 8.310 nan 0.000 0.490 78 H N -1.409 117.711 119.070 0.083 0.000 2.865 78 H HA 0.608 5.145 4.556 -0.031 0.000 0.372 78 H C 0.249 175.555 175.328 -0.036 0.000 1.173 78 H CA -0.249 55.800 56.048 0.002 0.000 1.147 78 H CB 1.484 31.221 29.762 -0.042 0.000 1.805 78 H HN 0.237 nan 8.280 nan 0.000 0.553 79 G N 0.655 109.411 108.800 -0.073 0.000 2.719 79 G HA2 -0.033 3.910 3.960 -0.030 0.000 0.686 79 G HA3 -0.033 3.910 3.960 -0.030 0.000 0.686 79 G C -0.034 174.749 174.900 -0.194 0.000 1.201 79 G CA -0.508 44.367 45.100 -0.375 0.000 0.768 79 G HN 0.882 nan 8.290 nan 0.000 0.629 80 T N -1.387 113.052 114.554 -0.191 0.000 2.847 80 T HA 0.544 4.877 4.350 -0.030 0.000 0.279 80 T C 1.364 176.079 174.700 0.026 0.000 0.984 80 T CA 0.485 62.549 62.100 -0.060 0.000 0.988 80 T CB 1.226 70.065 68.868 -0.049 0.000 1.040 80 T HN 0.681 nan 8.240 nan 0.000 0.528 81 H N -0.494 118.480 119.070 -0.159 0.000 2.387 81 H HA -0.093 4.446 4.556 -0.029 0.000 0.299 81 H C 2.297 177.583 175.328 -0.070 0.000 1.090 81 H CA 1.511 57.331 56.048 -0.380 0.000 1.332 81 H CB 0.237 29.732 29.762 -0.445 0.000 1.386 81 H HN 0.862 nan 8.280 nan 0.000 0.516 82 E N 0.737 121.024 120.200 0.144 0.000 2.058 82 E HA -0.258 4.074 4.350 -0.030 0.000 0.194 82 E C 1.988 178.657 176.600 0.115 0.000 0.997 82 E CA 1.219 57.703 56.400 0.141 0.000 0.801 82 E CB -0.201 29.557 29.700 0.097 0.000 0.746 82 E HN 0.471 nan 8.360 nan 0.000 0.450 83 Y N 0.981 121.232 120.300 -0.082 0.000 2.097 83 Y HA -0.293 4.239 4.550 -0.031 0.000 0.282 83 Y C 2.411 178.217 175.900 -0.156 0.000 1.152 83 Y CA 2.383 60.378 58.100 -0.176 0.000 1.136 83 Y CB -0.295 37.962 38.460 -0.339 0.000 0.975 83 Y HN 0.234 nan 8.280 nan 0.000 0.498 84 H N -0.711 118.420 119.070 0.102 0.000 2.389 84 H HA -0.046 4.491 4.556 -0.030 0.000 0.299 84 H C 2.335 177.794 175.328 0.219 0.000 1.081 84 H CA 1.122 57.214 56.048 0.074 0.000 1.345 84 H CB -0.736 28.980 29.762 -0.076 0.000 1.393 84 H HN 0.513 nan 8.280 nan 0.000 0.520 85 A N 1.044 124.141 122.820 0.463 0.000 1.902 85 A HA -0.215 4.087 4.320 -0.030 0.000 0.217 85 A C 2.392 180.063 177.584 0.145 0.000 1.181 85 A CA 1.865 54.130 52.037 0.380 0.000 0.623 85 A CB -0.407 18.834 19.000 0.400 0.000 0.818 85 A HN 0.522 nan 8.150 nan 0.000 0.443 86 E N -0.816 119.415 120.200 0.050 0.000 2.072 86 E HA -0.135 4.197 4.350 -0.030 0.000 0.191 86 E C 1.956 178.511 176.600 -0.074 0.000 0.985 86 E CA 1.529 57.906 56.400 -0.038 0.000 0.801 86 E CB -0.181 29.454 29.700 -0.108 0.000 0.750 86 E HN 0.531 nan 8.360 nan 0.000 0.452 87 T N 1.397 115.875 114.554 -0.126 0.000 2.684 87 T HA -0.180 4.153 4.350 -0.030 0.000 0.267 87 T C 1.879 176.584 174.700 0.010 0.000 1.036 87 T CA 1.577 63.624 62.100 -0.088 0.000 1.148 87 T CB -0.250 68.577 68.868 -0.069 0.000 0.863 87 T HN 0.197 nan 8.240 nan 0.000 0.436 88 I N 0.851 121.461 120.570 0.067 0.000 2.163 88 I HA -0.212 3.940 4.170 -0.030 0.000 0.243 88 I C 2.667 178.804 176.117 0.033 0.000 1.085 88 I CA 1.404 62.743 61.300 0.065 0.000 1.347 88 I CB -0.370 37.679 38.000 0.081 0.000 1.044 88 I HN 0.223 nan 8.210 nan 0.000 0.408 89 K N 1.063 121.478 120.400 0.026 0.000 2.063 89 K HA -0.238 4.065 4.320 -0.030 0.000 0.208 89 K C 1.889 178.494 176.600 0.008 0.000 1.048 89 K CA 1.949 58.244 56.287 0.014 0.000 0.928 89 K CB -0.062 32.444 32.500 0.010 0.000 0.713 89 K HN 0.257 nan 8.250 nan 0.000 0.442 90 N N 0.436 119.134 118.700 -0.002 0.000 2.188 90 N HA -0.121 4.601 4.740 -0.030 0.000 0.184 90 N C 1.786 177.305 175.510 0.015 0.000 1.018 90 N CA 1.069 54.117 53.050 -0.004 0.000 0.858 90 N CB -0.331 38.142 38.487 -0.025 0.000 0.989 90 N HN 0.012 nan 8.380 nan 0.000 0.426 91 V N 1.452 121.380 119.914 0.023 0.000 2.295 91 V HA -0.213 3.889 4.120 -0.030 0.000 0.246 91 V C 2.262 178.388 176.094 0.053 0.000 1.049 91 V CA 1.610 63.934 62.300 0.039 0.000 1.024 91 V CB -0.362 31.485 31.823 0.040 0.000 0.648 91 V HN 0.280 nan 8.190 nan 0.000 0.447 92 R N -0.483 120.046 120.500 0.048 0.000 2.092 92 R HA -0.106 4.216 4.340 -0.030 0.000 0.231 92 R C 2.405 178.741 176.300 0.061 0.000 1.119 92 R CA 1.763 57.901 56.100 0.062 0.000 0.970 92 R CB -0.674 29.654 30.300 0.046 0.000 0.864 92 R HN 0.497 nan 8.270 nan 0.000 0.440 93 T N 0.992 115.567 114.554 0.035 0.000 2.708 93 T HA -0.153 4.179 4.350 -0.030 0.000 0.266 93 T C 1.982 176.691 174.700 0.015 0.000 1.037 93 T CA 1.503 63.613 62.100 0.017 0.000 1.146 93 T CB -0.267 68.600 68.868 -0.001 0.000 0.865 93 T HN 0.379 nan 8.240 nan 0.000 0.435 94 A N 1.347 124.186 122.820 0.031 0.000 1.877 94 A HA -0.140 4.162 4.320 -0.030 0.000 0.216 94 A C 2.573 180.237 177.584 0.134 0.000 1.186 94 A CA 2.191 54.257 52.037 0.048 0.000 0.620 94 A CB -1.296 17.752 19.000 0.080 0.000 0.822 94 A HN 0.488 nan 8.150 nan 0.000 0.443 95 T N 0.104 114.759 114.554 0.169 0.000 2.708 95 T HA -0.095 4.237 4.350 -0.030 0.000 0.266 95 T C 1.637 176.555 174.700 0.364 0.000 1.037 95 T CA 1.479 63.729 62.100 0.249 0.000 1.146 95 T CB -0.246 68.718 68.868 0.159 0.000 0.865 95 T HN 0.446 nan 8.240 nan 0.000 0.435 96 E N 1.612 121.967 120.200 0.259 0.000 2.418 96 E HA -0.019 4.313 4.350 -0.030 0.000 0.197 96 E C 2.427 179.091 176.600 0.106 0.000 1.026 96 E CA 0.563 57.102 56.400 0.231 0.000 0.862 96 E CB -0.496 29.272 29.700 0.113 0.000 0.799 96 E HN 0.656 nan 8.360 nan 0.000 0.518 97 S N -0.175 115.512 115.700 -0.022 0.000 2.442 97 S HA -0.115 4.337 4.470 -0.030 0.000 0.236 97 S C 1.414 175.838 174.600 -0.293 0.000 1.007 97 S CA 0.588 58.650 58.200 -0.231 0.000 0.965 97 S CB -0.433 62.511 63.200 -0.427 0.000 0.773 97 S HN 0.155 nan 8.310 nan 0.000 0.504 98 F N 1.146 121.182 119.950 0.144 0.000 2.693 98 F HA 0.591 5.104 4.527 -0.024 0.000 0.303 98 F C 2.163 178.123 175.800 0.266 0.000 1.097 98 F CA -0.209 57.894 58.000 0.172 0.000 1.330 98 F CB -0.244 38.840 39.000 0.140 0.000 1.067 98 F HN 0.285 nan 8.300 nan 0.000 0.565 99 A N -0.056 122.962 122.820 0.331 0.000 2.119 99 A HA -0.088 4.214 4.320 -0.030 0.000 0.216 99 A C 2.342 179.946 177.584 0.033 0.000 1.152 99 A CA 1.318 53.411 52.037 0.094 0.000 0.708 99 A CB -0.807 18.122 19.000 -0.119 0.000 0.805 99 A HN 0.352 nan 8.150 nan 0.000 0.460 100 S N -0.303 115.438 115.700 0.068 0.000 2.399 100 S HA -0.147 4.305 4.470 -0.030 0.000 0.231 100 S C 0.633 175.269 174.600 0.060 0.000 1.022 100 S CA 1.181 59.404 58.200 0.039 0.000 0.983 100 S CB -0.275 62.945 63.200 0.033 0.000 0.803 100 S HN 0.450 nan 8.310 nan 0.000 0.480 101 D N 1.968 122.436 120.400 0.114 0.000 2.460 101 D HA 0.446 5.068 4.640 -0.030 0.000 0.232 101 D C -2.138 174.277 176.300 0.192 0.000 1.079 101 D CA -2.703 51.376 54.000 0.130 0.000 0.864 101 D CB 1.715 42.590 40.800 0.125 0.000 1.048 101 D HN -0.028 nan 8.370 nan 0.000 0.523 102 P HA -0.072 nan 4.420 nan 0.000 0.219 102 P C 1.639 179.220 177.300 0.467 0.000 1.146 102 P CA 0.735 64.012 63.100 0.294 0.000 0.808 102 P CB 0.353 32.160 31.700 0.179 0.000 0.779 103 I N -1.501 119.282 120.570 0.354 0.000 2.286 103 I HA -0.199 3.953 4.170 -0.030 0.000 0.248 103 I C 1.914 178.074 176.117 0.071 0.000 1.115 103 I CA 1.463 62.845 61.300 0.137 0.000 1.392 103 I CB -0.351 37.692 38.000 0.072 0.000 1.065 103 I HN -0.059 nan 8.210 nan 0.000 0.418 104 L N -1.263 120.037 121.223 0.129 0.000 2.590 104 L HA 0.067 4.389 4.340 -0.030 0.000 0.227 104 L C 0.620 177.563 176.870 0.122 0.000 1.099 104 L CA -0.382 54.510 54.840 0.087 0.000 0.872 104 L CB -0.196 41.906 42.059 0.071 0.000 1.088 104 L HN 0.128 nan 8.230 nan 0.000 0.479 105 Y N 2.649 123.004 120.300 0.093 0.000 2.717 105 Y HA 0.050 4.585 4.550 -0.025 0.000 0.330 105 Y C 0.345 176.261 175.900 0.027 0.000 1.217 105 Y CA -0.106 58.052 58.100 0.096 0.000 1.506 105 Y CB 0.264 38.804 38.460 0.133 0.000 1.268 105 Y HN 0.003 nan 8.280 nan 0.000 0.561 106 R N 7.885 128.026 120.500 -0.599 0.000 2.310 106 R HA 0.355 4.678 4.340 -0.030 0.000 0.324 106 R C -2.588 173.258 176.300 -0.757 0.000 0.955 106 R CA -1.954 53.822 56.100 -0.538 0.000 0.830 106 R CB 1.020 31.099 30.300 -0.368 0.000 1.154 106 R HN 0.497 nan 8.270 nan 0.000 0.458 107 P HA 0.019 nan 4.420 nan 0.000 0.268 107 P C -0.848 176.455 177.300 0.005 0.000 1.205 107 P CA -0.162 62.824 63.100 -0.190 0.000 0.771 107 P CB 0.782 32.488 31.700 0.009 0.000 0.858 108 V N 2.352 122.271 119.914 0.007 0.000 2.531 108 V HA 0.603 4.705 4.120 -0.030 0.000 0.301 108 V C 0.275 176.414 176.094 0.076 0.000 1.034 108 V CA -0.842 61.466 62.300 0.013 0.000 0.865 108 V CB 1.533 33.340 31.823 -0.027 0.000 0.995 108 V HN 0.672 nan 8.190 nan 0.000 0.424 109 A N 4.502 127.381 122.820 0.099 0.000 2.286 109 A HA 0.835 5.137 4.320 -0.030 0.000 0.286 109 A C -0.491 177.112 177.584 0.032 0.000 1.097 109 A CA -0.442 51.648 52.037 0.089 0.000 0.821 109 A CB 1.120 20.199 19.000 0.132 0.000 1.076 109 A HN 0.722 nan 8.150 nan 0.000 0.490 110 V N 0.735 120.652 119.914 0.005 0.000 2.448 110 V HA 0.641 4.743 4.120 -0.030 0.000 0.295 110 V C 0.251 176.279 176.094 -0.111 0.000 1.025 110 V CA -0.185 62.096 62.300 -0.031 0.000 0.859 110 V CB 1.200 33.014 31.823 -0.015 0.000 0.988 110 V HN 1.189 nan 8.190 nan 0.000 0.431 111 A N 5.259 127.959 122.820 -0.201 0.000 2.318 111 A HA 0.818 5.120 4.320 -0.030 0.000 0.317 111 A C -0.911 176.434 177.584 -0.398 0.000 1.159 111 A CA -0.522 51.223 52.037 -0.487 0.000 0.799 111 A CB 1.162 19.555 19.000 -1.013 0.000 1.194 111 A HN 0.915 nan 8.150 nan 0.000 0.479 112 L N 2.855 123.847 121.223 -0.385 0.000 2.257 112 L HA 0.390 4.712 4.340 -0.030 0.000 0.290 112 L C -0.783 175.915 176.870 -0.287 0.000 1.044 112 L CA -0.451 54.215 54.840 -0.289 0.000 0.810 112 L CB 0.761 42.593 42.059 -0.379 0.000 1.193 112 L HN 0.706 nan 8.230 nan 0.000 0.425 113 D N 4.029 124.370 120.400 -0.098 0.000 2.329 113 D HA 0.177 4.799 4.640 -0.030 0.000 0.232 113 D C -0.249 176.088 176.300 0.063 0.000 1.088 113 D CA -0.213 53.809 54.000 0.037 0.000 0.835 113 D CB 1.508 42.403 40.800 0.159 0.000 1.078 113 D HN 0.602 nan 8.370 nan 0.000 0.495 114 T N 0.932 115.500 114.554 0.023 0.000 2.868 114 T HA 0.132 4.464 4.350 -0.030 0.000 0.292 114 T C 1.290 176.048 174.700 0.097 0.000 1.028 114 T CA -0.504 61.614 62.100 0.030 0.000 1.059 114 T CB 2.104 70.979 68.868 0.012 0.000 0.991 114 T HN 0.425 nan 8.240 nan 0.000 0.531 115 K N 1.741 122.216 120.400 0.125 0.000 2.001 115 K HA 0.160 4.462 4.320 -0.030 0.000 0.208 115 K C 1.314 178.036 176.600 0.203 0.000 1.048 115 K CA 1.234 57.602 56.287 0.135 0.000 0.932 115 K CB -1.102 31.465 32.500 0.111 0.000 0.715 115 K HN 1.132 nan 8.250 nan 0.000 0.437 116 G N 0.382 109.284 108.800 0.169 0.000 2.698 116 G HA2 -0.215 3.727 3.960 -0.030 0.000 0.233 116 G HA3 -0.215 3.727 3.960 -0.030 0.000 0.233 116 G C -2.449 172.528 174.900 0.129 0.000 1.352 116 G CA -0.157 45.073 45.100 0.216 0.000 0.879 116 G HN 0.294 nan 8.290 nan 0.000 0.567 117 P HA 0.237 nan 4.420 nan 0.000 0.241 117 P C -0.106 176.885 177.300 -0.516 0.000 1.760 117 P CA 0.470 63.434 63.100 -0.226 0.000 1.081 117 P CB -0.047 31.503 31.700 -0.250 0.000 1.975 118 E N 1.429 121.467 120.200 -0.270 0.000 2.283 118 E HA 0.406 4.738 4.350 -0.030 0.000 0.271 118 E C 0.030 176.495 176.600 -0.224 0.000 1.031 118 E CA -0.865 55.385 56.400 -0.250 0.000 0.868 118 E CB 1.214 30.912 29.700 -0.003 0.000 1.094 118 E HN 0.328 nan 8.360 nan 0.000 0.401 119 I N 3.269 123.712 120.570 -0.212 0.000 2.362 119 I HA 0.333 4.485 4.170 -0.030 0.000 0.289 119 I C -0.200 175.885 176.117 -0.054 0.000 0.994 119 I CA -0.746 60.464 61.300 -0.149 0.000 1.158 119 I CB 0.784 38.676 38.000 -0.181 0.000 1.315 119 I HN 0.154 nan 8.210 nan 0.000 0.451 120 R N 3.306 123.790 120.500 -0.027 0.000 2.740 120 R HA 0.548 4.870 4.340 -0.030 0.000 0.282 120 R C -0.074 176.242 176.300 0.026 0.000 0.969 120 R CA -0.792 55.330 56.100 0.037 0.000 0.918 120 R CB 1.809 32.167 30.300 0.096 0.000 1.175 120 R HN 0.740 nan 8.270 nan 0.000 0.464 121 T N -1.759 112.846 114.554 0.085 0.000 2.770 121 T HA 0.525 4.857 4.350 -0.030 0.000 0.281 121 T C 0.871 175.766 174.700 0.324 0.000 0.981 121 T CA -0.268 61.914 62.100 0.137 0.000 0.955 121 T CB 1.073 70.015 68.868 0.124 0.000 1.060 121 T HN 0.506 nan 8.240 nan 0.000 0.531 122 G N -0.577 108.506 108.800 0.473 0.000 2.531 122 G HA2 0.560 4.502 3.960 -0.030 0.000 0.281 122 G HA3 0.560 4.502 3.960 -0.030 0.000 0.281 122 G C -0.584 174.443 174.900 0.212 0.000 1.382 122 G CA -1.243 44.138 45.100 0.469 0.000 1.045 122 G HN 0.822 nan 8.290 nan 0.000 0.533 123 L N 0.793 122.082 121.223 0.110 0.000 2.305 123 L HA 0.247 4.569 4.340 -0.030 0.000 0.281 123 L C -0.007 176.900 176.870 0.062 0.000 1.085 123 L CA -0.789 54.088 54.840 0.061 0.000 0.813 123 L CB 1.276 43.340 42.059 0.009 0.000 1.157 123 L HN 0.208 nan 8.230 nan 0.000 0.436 124 I N 4.442 125.046 120.570 0.056 0.000 2.505 124 I HA -0.036 4.116 4.170 -0.030 0.000 0.287 124 I C 0.973 177.109 176.117 0.031 0.000 1.104 124 I CA 0.249 61.578 61.300 0.050 0.000 1.387 124 I CB 0.081 38.107 38.000 0.043 0.000 1.404 124 I HN 0.693 nan 8.210 nan 0.000 0.528 125 K N 4.953 125.372 120.400 0.032 0.000 3.078 125 K HA -0.262 4.040 4.320 -0.030 0.000 0.261 125 K C 1.050 177.650 176.600 0.001 0.000 0.947 125 K CA 0.574 56.871 56.287 0.018 0.000 0.702 125 K CB -1.692 30.817 32.500 0.016 0.000 1.318 125 K HN 1.125 nan 8.250 nan 0.000 0.473 126 G N -0.819 107.977 108.800 -0.006 0.000 2.184 126 G HA2 -0.346 3.596 3.960 -0.030 0.000 0.264 126 G HA3 -0.346 3.596 3.960 -0.030 0.000 0.264 126 G C -0.051 174.838 174.900 -0.018 0.000 0.975 126 G CA 0.432 45.519 45.100 -0.023 0.000 0.642 126 G HN 0.583 nan 8.290 nan 0.000 0.536 127 S N -1.125 114.571 115.700 -0.007 0.000 2.526 127 S HA 0.648 5.100 4.470 -0.030 0.000 0.293 127 S C 1.374 175.972 174.600 -0.003 0.000 1.092 127 S CA 0.663 58.858 58.200 -0.009 0.000 0.980 127 S CB 1.418 64.613 63.200 -0.007 0.000 1.048 127 S HN 1.200 nan 8.310 nan 0.000 0.483 128 G N 1.241 110.034 108.800 -0.011 0.000 2.534 128 G HA2 -0.023 3.919 3.960 -0.030 0.000 0.217 128 G HA3 -0.023 3.919 3.960 -0.030 0.000 0.217 128 G C 0.980 175.872 174.900 -0.013 0.000 1.128 128 G CA 1.164 46.258 45.100 -0.011 0.000 0.784 128 G HN 0.857 nan 8.290 nan 0.000 0.542 129 T N -2.594 111.953 114.554 -0.013 0.000 3.040 129 T HA 0.629 4.961 4.350 -0.030 0.000 0.266 129 T C 1.060 175.760 174.700 -0.001 0.000 1.005 129 T CA 0.347 62.440 62.100 -0.012 0.000 0.906 129 T CB 0.611 69.468 68.868 -0.018 0.000 1.082 129 T HN 0.321 nan 8.240 nan 0.000 0.531 130 A N 1.427 124.249 122.820 0.003 0.000 2.425 130 A HA 0.551 4.853 4.320 -0.030 0.000 0.242 130 A C 0.109 177.703 177.584 0.016 0.000 1.077 130 A CA -0.201 51.841 52.037 0.009 0.000 0.781 130 A CB 0.225 19.231 19.000 0.010 0.000 1.020 130 A HN 0.572 nan 8.150 nan 0.000 0.494 131 E N -0.650 119.561 120.200 0.017 0.000 2.383 131 E HA 0.521 4.853 4.350 -0.030 0.000 0.275 131 E C -1.449 175.165 176.600 0.023 0.000 0.918 131 E CA -0.870 55.544 56.400 0.023 0.000 0.764 131 E CB 2.321 32.033 29.700 0.020 0.000 1.252 131 E HN 0.716 nan 8.360 nan 0.000 0.449 132 V N -2.108 117.823 119.914 0.027 0.000 2.531 132 V HA 0.738 4.840 4.120 -0.030 0.000 0.301 132 V C -0.305 175.804 176.094 0.025 0.000 1.034 132 V CA -0.794 61.521 62.300 0.025 0.000 0.865 132 V CB 1.003 32.843 31.823 0.029 0.000 0.995 132 V HN 0.800 nan 8.190 nan 0.000 0.424 133 E N 5.747 125.960 120.200 0.021 0.000 2.029 133 E HA 0.512 4.844 4.350 -0.030 0.000 0.276 133 E C -0.201 176.412 176.600 0.020 0.000 1.163 133 E CA -0.410 56.002 56.400 0.021 0.000 0.909 133 E CB 0.350 30.061 29.700 0.018 0.000 1.046 133 E HN 0.849 nan 8.360 nan 0.000 0.406 134 L N 1.274 122.510 121.223 0.022 0.000 2.426 134 L HA 0.527 4.849 4.340 -0.030 0.000 0.271 134 L C 1.093 177.973 176.870 0.017 0.000 1.169 134 L CA -0.297 54.555 54.840 0.020 0.000 0.836 134 L CB 0.755 42.826 42.059 0.021 0.000 1.112 134 L HN 0.674 nan 8.230 nan 0.000 0.465 135 K N 2.081 122.490 120.400 0.014 0.000 2.159 135 K HA 0.629 4.931 4.320 -0.030 0.000 0.266 135 K C 0.061 176.668 176.600 0.011 0.000 0.975 135 K CA -0.494 55.801 56.287 0.012 0.000 0.865 135 K CB 0.924 33.430 32.500 0.011 0.000 1.087 135 K HN 0.604 nan 8.250 nan 0.000 0.446 136 K N 0.386 120.793 120.400 0.012 0.000 2.436 136 K HA 0.477 4.779 4.320 -0.030 0.000 0.282 136 K C 1.464 178.068 176.600 0.007 0.000 1.044 136 K CA 0.651 56.944 56.287 0.010 0.000 1.028 136 K CB -0.645 31.863 32.500 0.013 0.000 0.919 136 K HN 2.283 nan 8.250 nan 0.000 0.474 137 G N 0.099 108.901 108.800 0.003 0.000 2.284 137 G HA2 0.125 4.067 3.960 -0.030 0.000 0.216 137 G HA3 0.125 4.067 3.960 -0.030 0.000 0.216 137 G C 0.858 175.758 174.900 0.000 0.000 1.009 137 G CA 0.347 45.448 45.100 0.001 0.000 0.625 137 G HN 1.967 nan 8.290 nan 0.000 0.501 138 A N -0.039 122.782 122.820 0.002 0.000 2.387 138 A HA 0.639 4.941 4.320 -0.030 0.000 0.251 138 A C 0.740 178.324 177.584 -0.001 0.000 1.113 138 A CA 1.645 53.684 52.037 0.002 0.000 0.794 138 A CB 0.238 19.241 19.000 0.005 0.000 1.069 138 A HN 1.365 nan 8.150 nan 0.000 0.506 139 T N -0.780 113.774 114.554 0.000 0.000 2.895 139 T HA 0.575 4.907 4.350 -0.030 0.000 0.283 139 T C -1.115 173.585 174.700 0.000 0.000 1.014 139 T CA -0.360 61.739 62.100 -0.001 0.000 1.037 139 T CB 0.466 69.335 68.868 0.001 0.000 1.006 139 T HN 0.940 nan 8.240 nan 0.000 0.468 140 L N 2.828 124.050 121.223 -0.001 0.000 2.526 140 L HA 0.752 5.075 4.340 -0.030 0.000 0.263 140 L C -0.589 176.283 176.870 0.003 0.000 0.943 140 L CA -0.397 54.444 54.840 0.000 0.000 0.859 140 L CB 1.318 43.377 42.059 0.001 0.000 1.313 140 L HN 0.759 nan 8.230 nan 0.000 0.406 141 K N 4.228 124.629 120.400 0.002 0.000 2.183 141 K HA 0.785 5.087 4.320 -0.030 0.000 0.274 141 K C -0.887 175.720 176.600 0.011 0.000 1.009 141 K CA -0.269 56.029 56.287 0.017 0.000 0.888 141 K CB 1.015 33.513 32.500 -0.003 0.000 1.078 141 K HN 0.489 nan 8.250 nan 0.000 0.459 142 I N 1.625 122.214 120.570 0.031 0.000 2.353 142 I HA 0.457 4.609 4.170 -0.030 0.000 0.293 142 I C 0.694 176.841 176.117 0.050 0.000 0.992 142 I CA -0.155 61.156 61.300 0.017 0.000 1.268 142 I CB 2.105 40.096 38.000 -0.014 0.000 1.387 142 I HN 0.738 nan 8.210 nan 0.000 0.478 143 T N 5.835 120.412 114.554 0.038 0.000 2.907 143 T HA 0.608 4.940 4.350 -0.030 0.000 0.292 143 T C 0.515 175.257 174.700 0.070 0.000 1.043 143 T CA -0.499 61.652 62.100 0.085 0.000 1.003 143 T CB 0.856 69.739 68.868 0.025 0.000 1.084 143 T HN 0.458 nan 8.240 nan 0.000 0.483 144 L N 1.593 122.877 121.223 0.102 0.000 2.640 144 L HA 0.363 4.685 4.340 -0.030 0.000 0.230 144 L C 0.664 177.768 176.870 0.391 0.000 1.123 144 L CA -0.223 54.658 54.840 0.068 0.000 0.900 144 L CB 0.221 42.274 42.059 -0.010 0.000 1.146 144 L HN 0.557 nan 8.230 nan 0.000 0.484 145 D N 0.919 121.569 120.400 0.417 0.000 2.346 145 D HA -0.043 4.579 4.640 -0.030 0.000 0.260 145 D C 0.888 177.447 176.300 0.431 0.000 1.252 145 D CA 0.212 54.447 54.000 0.392 0.000 0.895 145 D CB 0.732 41.754 40.800 0.370 0.000 1.097 145 D HN -0.025 nan 8.370 nan 0.000 0.489 146 N N 3.110 121.963 118.700 0.255 0.000 2.443 146 N HA -0.129 4.593 4.740 -0.030 0.000 0.184 146 N C 1.575 176.958 175.510 -0.213 0.000 1.037 146 N CA 0.841 53.845 53.050 -0.076 0.000 0.896 146 N CB -0.155 38.316 38.487 -0.027 0.000 0.959 146 N HN 0.550 nan 8.380 nan 0.000 0.442 147 A N -0.090 122.662 122.820 -0.113 0.000 1.986 147 A HA -0.187 4.116 4.320 -0.030 0.000 0.220 147 A C 1.158 178.466 177.584 -0.460 0.000 1.171 147 A CA 1.274 53.128 52.037 -0.305 0.000 0.640 147 A CB -0.705 18.063 19.000 -0.387 0.000 0.811 147 A HN 0.429 nan 8.150 nan 0.000 0.451 148 Y N -0.417 119.810 120.300 -0.121 0.000 2.485 148 Y HA 0.197 4.729 4.550 -0.030 0.000 0.260 148 Y C 2.094 177.860 175.900 -0.222 0.000 1.173 148 Y CA 0.269 58.317 58.100 -0.086 0.000 1.252 148 Y CB -0.388 38.108 38.460 0.060 0.000 1.123 148 Y HN 0.486 nan 8.280 nan 0.000 0.524 149 M N -0.751 118.513 119.600 -0.559 0.000 2.358 149 M HA -0.077 4.385 4.480 -0.030 0.000 0.264 149 M C 0.250 176.280 176.300 -0.449 0.000 1.064 149 M CA 1.983 56.617 55.300 -1.110 0.000 1.093 149 M CB -0.037 31.417 32.600 -1.909 0.000 1.401 149 M HN 0.158 nan 8.290 nan 0.000 0.440 150 E N 0.603 120.645 120.200 -0.264 0.000 2.734 150 E HA 0.180 4.512 4.350 -0.030 0.000 0.211 150 E C 0.270 176.837 176.600 -0.055 0.000 0.991 150 E CA 0.067 56.389 56.400 -0.130 0.000 1.065 150 E CB 0.855 30.471 29.700 -0.140 0.000 1.047 150 E HN 0.591 nan 8.360 nan 0.000 0.470 151 K N 0.583 120.980 120.400 -0.005 0.000 2.972 151 K HA 0.261 4.563 4.320 -0.030 0.000 0.209 151 K C -0.174 176.506 176.600 0.133 0.000 1.128 151 K CA -0.357 55.961 56.287 0.051 0.000 1.024 151 K CB -0.903 31.611 32.500 0.023 0.000 0.754 151 K HN 0.082 nan 8.250 nan 0.000 0.454 152 C N 2.293 121.670 119.300 0.127 0.000 2.652 152 C HA 0.665 5.107 4.460 -0.030 0.000 0.412 152 C C 0.452 175.499 174.990 0.094 0.000 1.294 152 C CA 0.131 59.232 59.018 0.139 0.000 2.127 152 C CB 0.051 27.883 27.740 0.153 0.000 2.691 152 C HN 0.920 nan 8.230 nan 0.000 0.615 153 D N -0.522 119.927 120.400 0.081 0.000 2.970 153 D HA 0.371 4.993 4.640 -0.030 0.000 0.344 153 D C 0.686 177.014 176.300 0.045 0.000 1.365 153 D CA 0.010 54.045 54.000 0.058 0.000 0.910 153 D CB -0.010 40.823 40.800 0.054 0.000 1.445 153 D HN 0.326 nan 8.370 nan 0.000 0.532 154 E N -0.338 119.883 120.200 0.035 0.000 2.219 154 E HA -0.202 4.130 4.350 -0.030 0.000 0.198 154 E C 1.152 177.764 176.600 0.021 0.000 0.998 154 E CA 2.084 58.500 56.400 0.026 0.000 0.818 154 E CB -0.890 28.823 29.700 0.021 0.000 0.741 154 E HN 0.448 nan 8.360 nan 0.000 0.477 155 N N -1.735 116.977 118.700 0.020 0.000 2.516 155 N HA 0.244 4.967 4.740 -0.030 0.000 0.197 155 N C 0.483 175.989 175.510 -0.006 0.000 1.064 155 N CA 1.020 54.074 53.050 0.007 0.000 0.866 155 N CB 0.978 39.468 38.487 0.005 0.000 1.255 155 N HN 0.579 nan 8.380 nan 0.000 0.447 156 I N 0.991 121.560 120.570 -0.001 0.000 2.509 156 I HA 0.672 4.824 4.170 -0.030 0.000 0.293 156 I C -1.235 174.903 176.117 0.034 0.000 1.020 156 I CA -0.967 60.314 61.300 -0.033 0.000 1.088 156 I CB 1.738 39.659 38.000 -0.130 0.000 1.267 156 I HN -0.021 nan 8.210 nan 0.000 0.430 157 L N 5.596 126.845 121.223 0.044 0.000 2.404 157 L HA 0.733 5.055 4.340 -0.030 0.000 0.272 157 L C -0.910 176.053 176.870 0.156 0.000 0.980 157 L CA -0.765 54.138 54.840 0.105 0.000 0.836 157 L CB 1.457 43.555 42.059 0.065 0.000 1.238 157 L HN 0.874 nan 8.230 nan 0.000 0.408 158 W N 6.535 127.864 121.300 0.048 0.000 2.316 158 W HA 0.648 5.289 4.660 -0.030 0.000 0.321 158 W C -1.429 175.129 176.519 0.064 0.000 1.203 158 W CA -0.321 57.064 57.345 0.067 0.000 1.214 158 W CB 0.817 30.341 29.460 0.107 0.000 1.169 158 W HN 0.496 nan 8.180 nan 0.000 0.561 159 L N 5.361 126.109 121.223 -0.791 0.000 2.341 159 L HA 0.268 4.590 4.340 -0.030 0.000 0.267 159 L C 0.620 176.552 176.870 -1.563 0.000 1.009 159 L CA -0.794 53.538 54.840 -0.847 0.000 0.819 159 L CB 2.116 43.948 42.059 -0.377 0.000 1.323 159 L HN 0.576 nan 8.230 nan 0.000 0.425 160 D N -0.634 119.153 120.400 -1.023 0.000 2.349 160 D HA -0.102 4.520 4.640 -0.030 0.000 0.214 160 D C 0.237 176.425 176.300 -0.188 0.000 1.063 160 D CA 0.129 53.721 54.000 -0.680 0.000 0.847 160 D CB -0.137 40.556 40.800 -0.179 0.000 0.933 160 D HN 0.388 nan 8.370 nan 0.000 0.513 161 Y N 1.040 121.152 120.300 -0.314 0.000 2.636 161 Y HA 0.316 4.849 4.550 -0.029 0.000 0.341 161 Y C 1.807 177.613 175.900 -0.157 0.000 1.169 161 Y CA -0.373 57.616 58.100 -0.184 0.000 1.498 161 Y CB 0.261 38.623 38.460 -0.163 0.000 1.362 161 Y HN -0.015 nan 8.280 nan 0.000 0.494 162 K N 2.895 123.218 120.400 -0.128 0.000 2.020 162 K HA -0.294 4.009 4.320 -0.030 0.000 0.212 162 K C 1.313 177.699 176.600 -0.355 0.000 1.050 162 K CA 2.128 58.310 56.287 -0.174 0.000 0.929 162 K CB -0.660 31.811 32.500 -0.048 0.000 0.714 162 K HN 0.673 nan 8.250 nan 0.000 0.443 163 N N 0.585 118.962 118.700 -0.538 0.000 2.413 163 N HA 0.124 4.846 4.740 -0.030 0.000 0.207 163 N C 1.324 176.281 175.510 -0.922 0.000 1.206 163 N CA 0.677 53.388 53.050 -0.565 0.000 0.832 163 N CB -0.851 37.458 38.487 -0.297 0.000 1.037 163 N HN 0.450 nan 8.380 nan 0.000 0.467 164 I N -1.166 118.751 120.570 -1.089 0.000 2.286 164 I HA -0.232 3.920 4.170 -0.030 0.000 0.248 164 I C 2.591 178.519 176.117 -0.315 0.000 1.115 164 I CA 1.417 62.255 61.300 -0.770 0.000 1.392 164 I CB -1.400 36.382 38.000 -0.364 0.000 1.065 164 I HN 0.436 nan 8.210 nan 0.000 0.418 165 C N 0.602 119.741 119.300 -0.269 0.000 2.435 165 C HA 0.046 4.488 4.460 -0.030 0.000 0.279 165 C C 3.325 178.232 174.990 -0.138 0.000 1.321 165 C CA 1.543 60.454 59.018 -0.178 0.000 1.752 165 C CB -1.189 26.449 27.740 -0.170 0.000 1.959 165 C HN 0.795 nan 8.230 nan 0.000 0.500 166 K N 0.456 120.772 120.400 -0.140 0.000 2.211 166 K HA -0.008 4.294 4.320 -0.030 0.000 0.203 166 K C 1.729 178.295 176.600 -0.056 0.000 1.050 166 K CA 1.791 58.024 56.287 -0.090 0.000 0.945 166 K CB -0.923 31.528 32.500 -0.082 0.000 0.732 166 K HN 0.660 nan 8.250 nan 0.000 0.451 167 V N -4.585 115.303 119.914 -0.044 0.000 3.621 167 V HA 0.645 4.747 4.120 -0.030 0.000 0.285 167 V C 0.823 176.919 176.094 0.004 0.000 1.346 167 V CA 0.260 62.566 62.300 0.009 0.000 1.104 167 V CB -0.437 31.439 31.823 0.088 0.000 0.913 167 V HN 0.432 nan 8.190 nan 0.000 0.432 168 V N -0.279 119.621 119.914 -0.023 0.000 2.914 168 V HA 0.918 5.020 4.120 -0.030 0.000 0.314 168 V C -0.347 175.717 176.094 -0.049 0.000 1.084 168 V CA -0.983 61.300 62.300 -0.028 0.000 0.963 168 V CB 2.209 34.016 31.823 -0.027 0.000 1.025 168 V HN 0.198 nan 8.190 nan 0.000 0.432 169 E N 1.581 121.754 120.200 -0.046 0.000 2.412 169 E HA 0.682 5.015 4.350 -0.030 0.000 0.255 169 E C -0.934 175.633 176.600 -0.056 0.000 0.933 169 E CA -0.877 55.491 56.400 -0.053 0.000 0.823 169 E CB 2.046 31.721 29.700 -0.041 0.000 1.352 169 E HN 0.506 nan 8.360 nan 0.000 0.406 170 V N 0.553 120.433 119.914 -0.057 0.000 2.843 170 V HA 0.292 4.394 4.120 -0.030 0.000 0.305 170 V C 1.470 177.538 176.094 -0.044 0.000 1.065 170 V CA 1.378 63.645 62.300 -0.055 0.000 1.116 170 V CB 0.363 32.156 31.823 -0.051 0.000 0.968 170 V HN 0.994 nan 8.190 nan 0.000 0.487 171 G N 3.314 112.088 108.800 -0.044 0.000 2.205 171 G HA2 -0.270 3.672 3.960 -0.030 0.000 0.261 171 G HA3 -0.270 3.672 3.960 -0.030 0.000 0.261 171 G C 0.452 175.328 174.900 -0.039 0.000 0.980 171 G CA 0.268 45.345 45.100 -0.038 0.000 0.632 171 G HN 0.766 nan 8.290 nan 0.000 0.533 172 S N 1.039 116.712 115.700 -0.044 0.000 2.568 172 S HA 0.547 4.999 4.470 -0.030 0.000 0.282 172 S C 0.671 175.232 174.600 -0.065 0.000 1.338 172 S CA 0.677 58.852 58.200 -0.041 0.000 1.045 172 S CB 1.102 64.279 63.200 -0.038 0.000 0.873 172 S HN 1.212 nan 8.310 nan 0.000 0.516 173 K N 2.417 122.778 120.400 -0.065 0.000 2.156 173 K HA 0.642 4.944 4.320 -0.030 0.000 0.271 173 K C -0.563 175.923 176.600 -0.190 0.000 0.995 173 K CA -0.403 55.787 56.287 -0.161 0.000 0.890 173 K CB 0.278 32.703 32.500 -0.125 0.000 1.073 173 K HN 0.679 nan 8.250 nan 0.000 0.454 174 I N 2.284 122.665 120.570 -0.316 0.000 2.436 174 I HA 0.420 4.572 4.170 -0.030 0.000 0.289 174 I C -1.145 174.756 176.117 -0.359 0.000 1.010 174 I CA -1.123 60.050 61.300 -0.212 0.000 1.098 174 I CB 1.679 39.609 38.000 -0.118 0.000 1.266 174 I HN 0.704 nan 8.210 nan 0.000 0.434 175 Y N 4.814 125.118 120.300 0.006 0.000 2.393 175 Y HA 0.625 5.158 4.550 -0.028 0.000 0.341 175 Y C -0.249 175.661 175.900 0.017 0.000 0.988 175 Y CA -0.833 57.275 58.100 0.013 0.000 1.078 175 Y CB 2.212 40.682 38.460 0.017 0.000 1.203 175 Y HN 0.138 nan 8.280 nan 0.000 0.453 176 V N 2.351 122.371 119.914 0.176 0.000 2.656 176 V HA 0.331 4.433 4.120 -0.030 0.000 0.307 176 V C -0.780 175.384 176.094 0.117 0.000 1.051 176 V CA -1.130 61.239 62.300 0.115 0.000 0.893 176 V CB 1.710 33.577 31.823 0.073 0.000 0.999 176 V HN 0.856 nan 8.190 nan 0.000 0.426 177 D N 3.536 123.996 120.400 0.100 0.000 3.437 177 D HA -0.181 4.441 4.640 -0.030 0.000 0.243 177 D C 0.299 176.649 176.300 0.083 0.000 1.104 177 D CA 1.311 55.365 54.000 0.089 0.000 1.009 177 D CB -1.003 39.844 40.800 0.077 0.000 0.937 177 D HN 1.044 nan 8.370 nan 0.000 0.417 178 D N 1.179 121.626 120.400 0.079 0.000 2.772 178 D HA -0.154 4.468 4.640 -0.030 0.000 0.233 178 D C 1.139 177.460 176.300 0.035 0.000 1.143 178 D CA 2.864 56.898 54.000 0.055 0.000 0.700 178 D CB -1.192 39.636 40.800 0.048 0.000 1.076 178 D HN 1.377 nan 8.370 nan 0.000 0.430 179 G N -1.362 107.472 108.800 0.056 0.000 2.180 179 G HA2 -0.357 3.585 3.960 -0.030 0.000 0.263 179 G HA3 -0.357 3.585 3.960 -0.030 0.000 0.263 179 G C 1.101 176.058 174.900 0.094 0.000 0.989 179 G CA 0.656 45.764 45.100 0.013 0.000 0.692 179 G HN 0.564 nan 8.290 nan 0.000 0.526 180 L N -0.875 120.415 121.223 0.111 0.000 2.209 180 L HA 0.338 4.661 4.340 -0.030 0.000 0.207 180 L C 1.587 178.537 176.870 0.133 0.000 1.094 180 L CA 0.532 55.432 54.840 0.100 0.000 0.790 180 L CB -0.008 42.093 42.059 0.069 0.000 0.932 180 L HN 0.257 nan 8.230 nan 0.000 0.447 181 I N -0.516 120.143 120.570 0.147 0.000 2.353 181 I HA 0.124 4.277 4.170 -0.030 0.000 0.293 181 I C 0.155 176.351 176.117 0.131 0.000 0.992 181 I CA 0.097 61.465 61.300 0.113 0.000 1.268 181 I CB 1.726 39.769 38.000 0.073 0.000 1.387 181 I HN -0.088 nan 8.210 nan 0.000 0.478 182 S N 7.044 122.765 115.700 0.035 0.000 2.500 182 S HA 0.822 5.275 4.470 -0.030 0.000 0.301 182 S C -0.850 173.632 174.600 -0.196 0.000 1.092 182 S CA -0.541 57.550 58.200 -0.181 0.000 1.030 182 S CB 0.802 63.972 63.200 -0.050 0.000 1.031 182 S HN 0.439 nan 8.310 nan 0.000 0.483 183 L N 3.111 124.151 121.223 -0.304 0.000 2.393 183 L HA 0.614 4.936 4.340 -0.030 0.000 0.260 183 L C -0.621 176.134 176.870 -0.192 0.000 1.002 183 L CA -0.759 53.971 54.840 -0.182 0.000 0.818 183 L CB 2.300 44.283 42.059 -0.126 0.000 1.369 183 L HN 0.573 nan 8.230 nan 0.000 0.412 184 Q N 0.987 120.715 119.800 -0.120 0.000 2.340 184 Q HA 0.596 4.919 4.340 -0.030 0.000 0.268 184 Q C -1.069 174.887 176.000 -0.073 0.000 1.031 184 Q CA -0.620 55.124 55.803 -0.098 0.000 0.804 184 Q CB 2.661 31.355 28.738 -0.074 0.000 1.286 184 Q HN 0.469 nan 8.270 nan 0.000 0.448 191 D N -0.099 120.420 120.400 0.198 0.000 2.895 191 D HA 0.587 5.209 4.640 -0.030 0.000 0.350 191 D C -0.383 176.076 176.300 0.266 0.000 1.389 191 D CA 0.312 54.403 54.000 0.152 0.000 0.812 191 D CB -0.443 40.441 40.800 0.141 0.000 1.164 191 D HN 1.280 nan 8.370 nan 0.000 0.455 192 F N -2.413 117.508 119.950 -0.049 0.000 2.741 192 F HA 0.792 5.301 4.527 -0.030 0.000 0.313 192 F C -2.082 173.681 175.800 -0.061 0.000 1.153 192 F CA -1.466 56.500 58.000 -0.057 0.000 0.931 192 F CB 1.411 40.379 39.000 -0.053 0.000 1.335 192 F HN -0.019 nan 8.300 nan 0.000 0.460 193 L N 2.095 123.303 121.223 -0.025 0.000 2.445 193 L HA 0.734 5.056 4.340 -0.030 0.000 0.262 193 L C -1.368 175.520 176.870 0.030 0.000 0.974 193 L CA -1.261 53.508 54.840 -0.118 0.000 0.822 193 L CB 2.360 44.358 42.059 -0.101 0.000 1.339 193 L HN 0.611 nan 8.230 nan 0.000 0.409 194 V N 0.696 120.612 119.914 0.003 0.000 2.417 194 V HA 0.720 4.822 4.120 -0.030 0.000 0.291 194 V C 0.085 176.176 176.094 -0.006 0.000 1.024 194 V CA -0.371 61.953 62.300 0.040 0.000 0.861 194 V CB 1.698 33.563 31.823 0.071 0.000 0.985 194 V HN 0.906 nan 8.190 nan 0.000 0.436 195 T N 0.924 115.474 114.554 -0.007 0.000 2.906 195 T HA 0.887 5.219 4.350 -0.030 0.000 0.295 195 T C -0.556 174.132 174.700 -0.021 0.000 1.075 195 T CA -0.102 61.982 62.100 -0.026 0.000 1.005 195 T CB 2.192 71.037 68.868 -0.039 0.000 1.136 195 T HN 0.933 nan 8.240 nan 0.000 0.498 196 E N 0.191 120.374 120.200 -0.029 0.000 2.199 196 E HA 0.731 5.063 4.350 -0.030 0.000 0.269 196 E C 0.117 176.699 176.600 -0.031 0.000 0.899 196 E CA -0.732 55.654 56.400 -0.023 0.000 0.772 196 E CB 1.151 30.840 29.700 -0.020 0.000 1.155 196 E HN 1.699 nan 8.360 nan 0.000 0.408 197 V N 1.858 121.760 119.914 -0.021 0.000 2.377 197 V HA 0.262 4.364 4.120 -0.030 0.000 0.254 197 V C 1.003 177.086 176.094 -0.018 0.000 1.060 197 V CA 1.117 63.404 62.300 -0.020 0.000 1.068 197 V CB -0.148 31.672 31.823 -0.006 0.000 1.113 197 V HN 0.979 nan 8.190 nan 0.000 0.484 198 E N 3.599 123.779 120.200 -0.033 0.000 2.107 198 E HA -0.009 4.323 4.350 -0.030 0.000 0.191 198 E C 0.279 176.882 176.600 0.003 0.000 0.982 198 E CA 0.783 57.170 56.400 -0.022 0.000 0.809 198 E CB 0.288 29.961 29.700 -0.044 0.000 0.756 198 E HN 0.857 nan 8.360 nan 0.000 0.459 199 N N -0.225 118.481 118.700 0.011 0.000 2.410 199 N HA 0.242 4.964 4.740 -0.030 0.000 0.287 199 N C -0.565 174.964 175.510 0.032 0.000 1.044 199 N CA -0.157 52.914 53.050 0.035 0.000 0.881 199 N CB 1.912 40.443 38.487 0.072 0.000 1.405 199 N HN 0.106 nan 8.380 nan 0.000 0.490 200 G N -0.188 108.630 108.800 0.029 0.000 2.606 200 G HA2 0.791 4.733 3.960 -0.030 0.000 0.262 200 G HA3 0.791 4.733 3.960 -0.030 0.000 0.262 200 G C 0.103 175.022 174.900 0.032 0.000 1.394 200 G CA -0.027 45.088 45.100 0.026 0.000 1.044 200 G HN 0.723 nan 8.290 nan 0.000 0.553 201 G N -1.821 106.996 108.800 0.029 0.000 2.343 201 G HA2 0.437 4.379 3.960 -0.030 0.000 0.465 201 G HA3 0.437 4.379 3.960 -0.030 0.000 0.465 201 G C -0.104 174.815 174.900 0.030 0.000 1.282 201 G CA 0.199 45.317 45.100 0.030 0.000 0.996 201 G HN 1.795 nan 8.290 nan 0.000 0.521 202 S N -0.841 114.877 115.700 0.030 0.000 2.510 202 S HA 0.510 4.962 4.470 -0.030 0.000 0.279 202 S C -0.058 174.563 174.600 0.035 0.000 1.284 202 S CA -0.213 58.005 58.200 0.030 0.000 1.059 202 S CB 1.513 64.729 63.200 0.027 0.000 0.901 202 S HN 1.758 nan 8.310 nan 0.000 0.491 203 L N 4.406 125.650 121.223 0.036 0.000 2.280 203 L HA 0.760 5.082 4.340 -0.030 0.000 0.287 203 L C 0.367 177.264 176.870 0.044 0.000 1.023 203 L CA 0.112 54.978 54.840 0.043 0.000 0.819 203 L CB 0.724 42.809 42.059 0.044 0.000 1.212 203 L HN 0.937 nan 8.230 nan 0.000 0.420 204 G N 2.585 111.413 108.800 0.047 0.000 2.642 204 G HA2 0.521 4.463 3.960 -0.030 0.000 0.291 204 G HA3 0.521 4.463 3.960 -0.030 0.000 0.291 204 G C -0.911 174.024 174.900 0.058 0.000 1.345 204 G CA -0.648 44.479 45.100 0.044 0.000 1.043 204 G HN 0.575 nan 8.290 nan 0.000 0.528 205 S N -0.279 115.453 115.700 0.053 0.000 2.586 205 S HA 0.339 4.791 4.470 -0.030 0.000 0.274 205 S C -0.026 174.628 174.600 0.090 0.000 1.281 205 S CA -0.443 57.800 58.200 0.071 0.000 1.035 205 S CB 0.985 64.215 63.200 0.051 0.000 0.962 205 S HN 0.546 nan 8.310 nan 0.000 0.512 206 K N 0.684 121.161 120.400 0.128 0.000 3.278 206 K HA -0.162 4.140 4.320 -0.030 0.000 0.270 206 K C -0.639 176.051 176.600 0.149 0.000 0.955 206 K CA 0.541 56.921 56.287 0.155 0.000 0.723 206 K CB -1.043 31.556 32.500 0.165 0.000 1.382 206 K HN 0.309 nan 8.250 nan 0.000 0.461 207 K N 0.411 120.885 120.400 0.123 0.000 2.098 207 K HA 0.292 4.595 4.320 -0.030 0.000 0.261 207 K C 0.857 177.520 176.600 0.105 0.000 0.987 207 K CA -0.225 56.130 56.287 0.113 0.000 0.916 207 K CB 1.186 33.741 32.500 0.092 0.000 1.039 207 K HN 0.323 nan 8.250 nan 0.000 0.455 208 G N 0.464 109.329 108.800 0.108 0.000 2.406 208 G HA2 0.375 4.317 3.960 -0.030 0.000 0.251 208 G HA3 0.375 4.317 3.960 -0.030 0.000 0.251 208 G C -0.556 174.391 174.900 0.078 0.000 1.271 208 G CA -0.393 44.763 45.100 0.094 0.000 0.859 208 G HN 0.219 nan 8.290 nan 0.000 0.540 209 V N 2.574 122.516 119.914 0.046 0.000 2.628 209 V HA 0.414 4.517 4.120 -0.030 0.000 0.306 209 V C -0.369 175.743 176.094 0.031 0.000 1.045 209 V CA -0.997 61.328 62.300 0.043 0.000 0.905 209 V CB 2.052 33.881 31.823 0.010 0.000 0.997 209 V HN 0.793 nan 8.190 nan 0.000 0.436 210 N N 3.163 121.912 118.700 0.082 0.000 2.238 210 N HA 0.716 5.438 4.740 -0.030 0.000 0.302 210 N C -1.161 174.411 175.510 0.104 0.000 1.072 210 N CA -0.614 52.483 53.050 0.079 0.000 0.792 210 N CB 2.185 40.738 38.487 0.110 0.000 1.425 210 N HN 0.563 nan 8.380 nan 0.000 0.478 211 L N 2.695 123.949 121.223 0.052 0.000 2.556 211 L HA 0.401 4.723 4.340 -0.030 0.000 0.243 211 L C -1.819 175.084 176.870 0.055 0.000 1.331 211 L CA -1.378 53.496 54.840 0.056 0.000 0.927 211 L CB 1.220 43.294 42.059 0.025 0.000 1.219 211 L HN 0.396 nan 8.230 nan 0.000 0.490 212 P HA -0.142 nan 4.420 nan 0.000 0.215 212 P C 1.426 178.745 177.300 0.032 0.000 1.153 212 P CA 1.020 64.161 63.100 0.068 0.000 0.853 212 P CB 0.299 32.057 31.700 0.096 0.000 0.788 213 G N -1.592 107.228 108.800 0.033 0.000 3.379 213 G HA2 0.421 4.363 3.960 -0.030 0.000 0.253 213 G HA3 0.421 4.363 3.960 -0.030 0.000 0.253 213 G C 0.054 174.951 174.900 -0.005 0.000 1.262 213 G CA 0.275 45.376 45.100 0.002 0.000 0.959 213 G HN 0.451 nan 8.290 nan 0.000 0.524 214 A N -0.483 122.337 122.820 0.001 0.000 2.435 214 A HA 0.802 5.104 4.320 -0.030 0.000 0.304 214 A C -0.115 177.469 177.584 -0.001 0.000 1.064 214 A CA -0.311 51.729 52.037 0.004 0.000 0.727 214 A CB 1.550 20.562 19.000 0.021 0.000 1.284 214 A HN 0.820 nan 8.150 nan 0.000 0.415 215 A N 1.967 124.790 122.820 0.005 0.000 2.798 215 A HA 0.531 4.833 4.320 -0.030 0.000 0.316 215 A C 0.047 177.639 177.584 0.013 0.000 1.506 215 A CA -0.259 51.780 52.037 0.003 0.000 1.162 215 A CB -0.849 18.154 19.000 0.005 0.000 1.138 215 A HN 1.037 nan 8.150 nan 0.000 0.532 216 V N 2.748 122.645 119.914 -0.029 0.000 2.599 216 V HA 0.003 4.105 4.120 -0.030 0.000 0.300 216 V C 0.818 176.878 176.094 -0.057 0.000 1.034 216 V CA 0.963 63.211 62.300 -0.087 0.000 1.115 216 V CB 0.703 32.357 31.823 -0.281 0.000 0.934 216 V HN 0.961 nan 8.190 nan 0.000 0.485 217 D N 3.148 123.567 120.400 0.031 0.000 2.424 217 D HA 0.168 4.791 4.640 -0.030 0.000 0.220 217 D C 0.242 176.564 176.300 0.036 0.000 1.150 217 D CA -0.305 53.726 54.000 0.051 0.000 0.831 217 D CB -0.084 40.775 40.800 0.097 0.000 0.981 217 D HN 0.413 nan 8.370 nan 0.000 0.500 218 L N 1.074 122.269 121.223 -0.047 0.000 2.467 218 L HA 0.264 4.586 4.340 -0.030 0.000 0.270 218 L C -1.523 175.329 176.870 -0.029 0.000 1.205 218 L CA -1.600 53.211 54.840 -0.048 0.000 0.828 218 L CB -0.085 41.870 42.059 -0.174 0.000 1.101 218 L HN -0.012 nan 8.230 nan 0.000 0.479 219 P HA 0.046 nan 4.420 nan 0.000 0.271 219 P C 0.058 177.362 177.300 0.007 0.000 1.216 219 P CA -0.261 62.844 63.100 0.009 0.000 0.776 219 P CB 1.048 32.761 31.700 0.022 0.000 0.881 220 A N 3.557 126.388 122.820 0.017 0.000 1.873 220 A HA -0.085 4.218 4.320 -0.030 0.000 0.218 220 A C 0.974 178.581 177.584 0.039 0.000 1.193 220 A CA 1.623 53.677 52.037 0.030 0.000 0.629 220 A CB -0.844 18.172 19.000 0.027 0.000 0.826 220 A HN 0.449 nan 8.150 nan 0.000 0.447 221 V N 1.253 121.187 119.914 0.034 0.000 2.305 221 V HA 0.355 4.457 4.120 -0.030 0.000 0.275 221 V C 0.338 176.453 176.094 0.036 0.000 1.020 221 V CA -0.287 62.034 62.300 0.036 0.000 0.811 221 V CB 0.551 32.393 31.823 0.032 0.000 1.031 221 V HN 0.592 nan 8.190 nan 0.000 0.439 222 S N 2.453 118.176 115.700 0.039 0.000 2.617 222 S HA 0.174 4.626 4.470 -0.030 0.000 0.259 222 S C 1.202 175.829 174.600 0.045 0.000 1.301 222 S CA 0.297 58.521 58.200 0.040 0.000 0.984 222 S CB 1.120 64.345 63.200 0.041 0.000 0.954 222 S HN 0.795 nan 8.310 nan 0.000 0.572 223 E N 0.722 120.949 120.200 0.045 0.000 2.085 223 E HA -0.243 4.089 4.350 -0.030 0.000 0.194 223 E C 2.007 178.641 176.600 0.056 0.000 0.994 223 E CA 1.461 57.889 56.400 0.047 0.000 0.801 223 E CB -0.225 29.501 29.700 0.043 0.000 0.743 223 E HN 0.758 nan 8.360 nan 0.000 0.453 224 K N 0.347 120.783 120.400 0.059 0.000 2.032 224 K HA -0.200 4.102 4.320 -0.030 0.000 0.209 224 K C 1.689 178.343 176.600 0.090 0.000 1.048 224 K CA 1.994 58.326 56.287 0.075 0.000 0.927 224 K CB -0.030 32.516 32.500 0.077 0.000 0.712 224 K HN 0.104 nan 8.250 nan 0.000 0.441 225 D N 0.757 121.199 120.400 0.071 0.000 2.123 225 D HA -0.171 4.451 4.640 -0.030 0.000 0.196 225 D C 1.963 178.289 176.300 0.044 0.000 0.992 225 D CA 1.286 55.317 54.000 0.052 0.000 0.833 225 D CB -0.198 40.629 40.800 0.044 0.000 0.954 225 D HN 0.310 nan 8.370 nan 0.000 0.455 226 I N 0.929 121.530 120.570 0.052 0.000 2.163 226 I HA -0.318 3.834 4.170 -0.030 0.000 0.243 226 I C 2.533 178.697 176.117 0.078 0.000 1.085 226 I CA 1.283 62.614 61.300 0.052 0.000 1.347 226 I CB -0.233 37.797 38.000 0.050 0.000 1.044 226 I HN -0.025 nan 8.210 nan 0.000 0.408 227 Q N 0.304 120.169 119.800 0.108 0.000 2.096 227 Q HA -0.241 4.081 4.340 -0.030 0.000 0.204 227 Q C 1.832 177.990 176.000 0.263 0.000 0.982 227 Q CA 1.759 57.672 55.803 0.184 0.000 0.850 227 Q CB -0.167 28.668 28.738 0.161 0.000 0.901 227 Q HN 0.499 nan 8.270 nan 0.000 0.422 228 D N 0.424 120.940 120.400 0.193 0.000 2.144 228 D HA -0.102 4.520 4.640 -0.030 0.000 0.200 228 D C 1.919 178.170 176.300 -0.083 0.000 0.978 228 D CA 0.866 54.899 54.000 0.055 0.000 0.833 228 D CB -0.106 40.660 40.800 -0.057 0.000 0.961 228 D HN 0.203 nan 8.370 nan 0.000 0.470 229 L N 0.622 121.816 121.223 -0.048 0.000 2.056 229 L HA -0.139 4.184 4.340 -0.030 0.000 0.207 229 L C 2.476 179.332 176.870 -0.023 0.000 1.078 229 L CA 1.041 55.843 54.840 -0.064 0.000 0.749 229 L CB -0.319 41.718 42.059 -0.036 0.000 0.901 229 L HN -0.020 nan 8.230 nan 0.000 0.433 230 K N 0.189 120.610 120.400 0.036 0.000 2.032 230 K HA -0.270 4.032 4.320 -0.030 0.000 0.209 230 K C 2.222 178.855 176.600 0.054 0.000 1.048 230 K CA 1.830 58.149 56.287 0.053 0.000 0.927 230 K CB -0.285 32.272 32.500 0.095 0.000 0.712 230 K HN 0.110 nan 8.250 nan 0.000 0.441 231 F N 1.113 121.010 119.950 -0.088 0.000 2.126 231 F HA -0.110 4.398 4.527 -0.031 0.000 0.299 231 F C 1.959 177.663 175.800 -0.160 0.000 1.096 231 F CA 2.051 59.952 58.000 -0.166 0.000 1.255 231 F CB -0.788 37.932 39.000 -0.467 0.000 0.997 231 F HN 0.134 nan 8.300 nan 0.000 0.479 232 G N -0.008 108.713 108.800 -0.132 0.000 2.446 232 G HA2 -0.237 3.705 3.960 -0.030 0.000 0.217 232 G HA3 -0.237 3.705 3.960 -0.030 0.000 0.217 232 G C 1.743 176.523 174.900 -0.200 0.000 1.168 232 G CA 1.301 46.272 45.100 -0.215 0.000 0.771 232 G HN 0.355 nan 8.290 nan 0.000 0.551 233 V N 0.851 120.684 119.914 -0.135 0.000 2.295 233 V HA -0.202 3.900 4.120 -0.030 0.000 0.246 233 V C 2.680 178.697 176.094 -0.129 0.000 1.049 233 V CA 2.346 64.584 62.300 -0.103 0.000 1.024 233 V CB -0.656 31.132 31.823 -0.058 0.000 0.648 233 V HN 0.483 nan 8.190 nan 0.000 0.447 234 E N -0.291 119.816 120.200 -0.156 0.000 2.118 234 E HA -0.233 4.099 4.350 -0.030 0.000 0.195 234 E C 2.130 178.588 176.600 -0.236 0.000 0.992 234 E CA 1.112 57.411 56.400 -0.168 0.000 0.804 234 E CB -0.125 29.483 29.700 -0.154 0.000 0.741 234 E HN 0.557 nan 8.360 nan 0.000 0.458 235 Q N 0.379 119.955 119.800 -0.373 0.000 2.403 235 Q HA -0.044 4.278 4.340 -0.030 0.000 0.203 235 Q C -0.164 175.719 176.000 -0.196 0.000 0.932 235 Q CA 0.366 55.956 55.803 -0.355 0.000 0.945 235 Q CB 0.437 28.823 28.738 -0.586 0.000 1.045 235 Q HN 0.184 nan 8.270 nan 0.000 0.511 236 D N 0.170 120.479 120.400 -0.153 0.000 2.800 236 D HA -0.144 4.479 4.640 -0.030 0.000 0.232 236 D C -0.185 176.067 176.300 -0.079 0.000 1.137 236 D CA 0.596 54.541 54.000 -0.092 0.000 0.718 236 D CB -1.350 39.412 40.800 -0.064 0.000 1.084 236 D HN 0.174 nan 8.370 nan 0.000 0.432 237 V N -2.731 117.121 119.914 -0.104 0.000 2.963 237 V HA 0.233 4.335 4.120 -0.030 0.000 0.306 237 V C 1.404 177.459 176.094 -0.064 0.000 1.077 237 V CA 0.484 62.730 62.300 -0.090 0.000 1.124 237 V CB 1.219 32.967 31.823 -0.125 0.000 0.987 237 V HN 0.056 nan 8.190 nan 0.000 0.487 238 D N 2.642 123.012 120.400 -0.050 0.000 2.301 238 D HA 0.171 4.793 4.640 -0.030 0.000 0.206 238 D C 0.631 176.920 176.300 -0.017 0.000 0.979 238 D CA 1.462 55.453 54.000 -0.015 0.000 0.874 238 D CB 0.458 41.269 40.800 0.018 0.000 0.968 238 D HN 0.830 nan 8.370 nan 0.000 0.510 239 M N -1.207 118.351 119.600 -0.070 0.000 2.534 239 M HA 0.449 4.912 4.480 -0.030 0.000 0.280 239 M C -1.768 174.434 176.300 -0.162 0.000 1.217 239 M CA -0.900 54.366 55.300 -0.058 0.000 0.893 239 M CB 2.836 35.455 32.600 0.031 0.000 1.730 239 M HN -0.441 nan 8.290 nan 0.000 0.483 240 V N 2.498 122.372 119.914 -0.068 0.000 2.459 240 V HA 0.549 4.651 4.120 -0.030 0.000 0.295 240 V C -1.216 174.967 176.094 0.148 0.000 1.029 240 V CA -0.356 61.895 62.300 -0.080 0.000 0.874 240 V CB 1.748 33.541 31.823 -0.051 0.000 0.985 240 V HN 0.666 nan 8.190 nan 0.000 0.438 241 F N 3.504 123.424 119.950 -0.051 0.000 2.313 241 F HA 0.629 5.138 4.527 -0.030 0.000 0.369 241 F C 0.691 176.454 175.800 -0.061 0.000 1.109 241 F CA -1.612 56.357 58.000 -0.052 0.000 1.132 241 F CB 0.870 39.845 39.000 -0.042 0.000 1.291 241 F HN 0.509 nan 8.300 nan 0.000 0.496 242 A N 2.697 125.585 122.820 0.114 0.000 2.302 242 A HA 0.531 4.833 4.320 -0.030 0.000 0.295 242 A C 0.407 177.990 177.584 -0.002 0.000 1.235 242 A CA -0.341 51.721 52.037 0.042 0.000 0.876 242 A CB 0.024 19.038 19.000 0.023 0.000 1.133 242 A HN 0.581 nan 8.150 nan 0.000 0.533 243 S N 1.387 117.078 115.700 -0.015 0.000 2.565 243 S HA 0.436 4.888 4.470 -0.030 0.000 0.276 243 S C -0.034 174.550 174.600 -0.028 0.000 1.326 243 S CA -0.046 58.051 58.200 -0.172 0.000 1.045 243 S CB -0.372 62.705 63.200 -0.205 0.000 0.918 243 S HN 0.795 nan 8.310 nan 0.000 0.505 244 F N -0.368 119.581 119.950 -0.000 0.000 3.091 244 F HA -0.166 4.345 4.527 -0.027 0.000 0.288 244 F C 0.251 176.043 175.800 -0.013 0.000 0.907 244 F CA -0.323 57.671 58.000 -0.010 0.000 1.028 244 F CB -1.615 37.373 39.000 -0.019 0.000 1.022 244 F HN 0.400 nan 8.300 nan 0.000 0.665 245 I N 1.327 121.947 120.570 0.083 0.000 2.668 245 I HA -0.040 4.112 4.170 -0.030 0.000 0.285 245 I C 1.514 177.659 176.117 0.046 0.000 1.168 245 I CA 0.769 62.093 61.300 0.042 0.000 1.424 245 I CB 0.775 38.767 38.000 -0.013 0.000 1.377 245 I HN 0.358 nan 8.210 nan 0.000 0.560 246 R N 5.182 125.705 120.500 0.038 0.000 2.279 246 R HA 0.162 4.484 4.340 -0.030 0.000 0.195 246 R C -0.023 176.283 176.300 0.011 0.000 0.905 246 R CA 0.238 56.361 56.100 0.038 0.000 1.044 246 R CB 0.545 30.870 30.300 0.042 0.000 1.056 246 R HN 0.657 nan 8.270 nan 0.000 0.535 247 K N -2.587 117.801 120.400 -0.021 0.000 2.658 247 K HA 0.420 4.722 4.320 -0.030 0.000 0.293 247 K C -0.214 176.324 176.600 -0.105 0.000 1.026 247 K CA -0.250 56.010 56.287 -0.044 0.000 0.871 247 K CB 0.811 33.301 32.500 -0.017 0.000 1.524 247 K HN -0.158 nan 8.250 nan 0.000 0.400 248 A N 0.899 123.638 122.820 -0.136 0.000 1.972 248 A HA -0.169 4.133 4.320 -0.030 0.000 0.219 248 A C 2.094 179.424 177.584 -0.424 0.000 1.169 248 A CA 2.386 54.246 52.037 -0.296 0.000 0.635 248 A CB -1.089 17.784 19.000 -0.212 0.000 0.810 248 A HN 0.843 nan 8.150 nan 0.000 0.446 249 S N 0.195 115.816 115.700 -0.131 0.000 2.423 249 S HA -0.171 4.281 4.470 -0.030 0.000 0.231 249 S C 1.296 175.881 174.600 -0.025 0.000 1.014 249 S CA 1.376 59.582 58.200 0.010 0.000 0.965 249 S CB -0.454 62.786 63.200 0.067 0.000 0.785 249 S HN 0.511 nan 8.310 nan 0.000 0.495 250 D N 1.814 122.178 120.400 -0.060 0.000 2.117 250 D HA -0.026 4.596 4.640 -0.030 0.000 0.198 250 D C 2.139 178.406 176.300 -0.055 0.000 0.982 250 D CA 1.094 55.074 54.000 -0.033 0.000 0.828 250 D CB -0.611 40.177 40.800 -0.019 0.000 0.967 250 D HN 0.361 nan 8.370 nan 0.000 0.464 251 V N 0.727 120.557 119.914 -0.141 0.000 2.343 251 V HA -0.246 3.856 4.120 -0.030 0.000 0.247 251 V C 1.998 178.046 176.094 -0.078 0.000 1.051 251 V CA 1.721 63.935 62.300 -0.144 0.000 1.036 251 V CB -0.784 30.899 31.823 -0.233 0.000 0.654 251 V HN 0.324 nan 8.190 nan 0.000 0.451 252 H N -0.416 118.649 119.070 -0.009 0.000 2.387 252 H HA -0.185 4.353 4.556 -0.029 0.000 0.299 252 H C 2.420 177.747 175.328 -0.001 0.000 1.090 252 H CA 1.474 57.518 56.048 -0.006 0.000 1.332 252 H CB 0.124 29.882 29.762 -0.006 0.000 1.386 252 H HN 0.372 nan 8.280 nan 0.000 0.516 253 E N 0.769 121.034 120.200 0.109 0.000 2.051 253 E HA -0.136 4.197 4.350 -0.030 0.000 0.192 253 E C 2.287 178.914 176.600 0.046 0.000 0.991 253 E CA 1.121 57.560 56.400 0.066 0.000 0.799 253 E CB -0.268 29.460 29.700 0.046 0.000 0.748 253 E HN 0.198 nan 8.360 nan 0.000 0.449 254 V N 0.604 120.537 119.914 0.032 0.000 2.332 254 V HA -0.271 3.831 4.120 -0.030 0.000 0.248 254 V C 2.498 178.607 176.094 0.024 0.000 1.055 254 V CA 2.121 64.434 62.300 0.021 0.000 1.038 254 V CB -0.589 31.240 31.823 0.010 0.000 0.651 254 V HN 0.200 nan 8.190 nan 0.000 0.450 255 R N 0.677 121.201 120.500 0.039 0.000 2.091 255 R HA -0.158 4.164 4.340 -0.030 0.000 0.238 255 R C 2.225 178.546 176.300 0.035 0.000 1.136 255 R CA 1.789 57.914 56.100 0.042 0.000 0.959 255 R CB -0.372 29.972 30.300 0.073 0.000 0.856 255 R HN 0.479 nan 8.270 nan 0.000 0.437 256 K N -0.786 119.639 120.400 0.042 0.000 2.103 256 K HA -0.025 4.277 4.320 -0.030 0.000 0.204 256 K C 1.944 178.557 176.600 0.022 0.000 1.052 256 K CA 1.275 57.580 56.287 0.029 0.000 0.945 256 K CB -0.002 32.517 32.500 0.032 0.000 0.722 256 K HN 0.000 nan 8.250 nan 0.000 0.443 257 V N 1.924 121.852 119.914 0.023 0.000 2.343 257 V HA -0.239 3.863 4.120 -0.030 0.000 0.247 257 V C 2.174 178.275 176.094 0.012 0.000 1.051 257 V CA 1.588 63.899 62.300 0.019 0.000 1.036 257 V CB -0.354 31.481 31.823 0.019 0.000 0.654 257 V HN 0.291 nan 8.190 nan 0.000 0.451 258 L N -0.453 120.775 121.223 0.007 0.000 2.083 258 L HA 0.071 4.393 4.340 -0.030 0.000 0.209 258 L C 1.670 178.542 176.870 0.002 0.000 1.083 258 L CA 1.089 55.928 54.840 -0.001 0.000 0.752 258 L CB -1.100 40.956 42.059 -0.004 0.000 0.899 258 L HN 0.598 nan 8.230 nan 0.000 0.433 259 G N -0.098 108.706 108.800 0.007 0.000 2.578 259 G HA2 -0.382 3.561 3.960 -0.030 0.000 0.275 259 G HA3 -0.382 3.561 3.960 -0.030 0.000 0.275 259 G C 0.706 175.608 174.900 0.004 0.000 1.271 259 G CA 0.467 45.571 45.100 0.007 0.000 0.941 259 G HN 0.278 nan 8.290 nan 0.000 0.564 260 E N 0.079 120.281 120.200 0.002 0.000 2.107 260 E HA -0.092 4.241 4.350 -0.030 0.000 0.191 260 E C 2.888 179.487 176.600 -0.001 0.000 0.982 260 E CA 1.711 58.111 56.400 0.001 0.000 0.809 260 E CB -0.196 29.504 29.700 0.001 0.000 0.756 260 E HN 0.354 nan 8.360 nan 0.000 0.459 261 K N -0.816 119.582 120.400 -0.003 0.000 2.148 261 K HA -0.039 4.263 4.320 -0.030 0.000 0.204 261 K C 1.829 178.422 176.600 -0.012 0.000 1.050 261 K CA 0.935 57.217 56.287 -0.008 0.000 0.942 261 K CB -0.470 32.025 32.500 -0.009 0.000 0.724 261 K HN 0.358 nan 8.250 nan 0.000 0.446 262 G N 1.340 110.133 108.800 -0.011 0.000 3.523 262 G HA2 0.010 3.952 3.960 -0.030 0.000 0.270 262 G HA3 0.010 3.952 3.960 -0.030 0.000 0.270 262 G C 1.099 175.997 174.900 -0.005 0.000 1.134 262 G CA -0.017 45.074 45.100 -0.014 0.000 0.825 262 G HN 0.568 nan 8.290 nan 0.000 0.534 263 K N -0.059 120.342 120.400 0.000 0.000 2.147 263 K HA -0.017 4.285 4.320 -0.030 0.000 0.205 263 K C 1.209 177.816 176.600 0.012 0.000 1.049 263 K CA 0.939 57.230 56.287 0.007 0.000 0.936 263 K CB -0.061 32.443 32.500 0.006 0.000 0.722 263 K HN 0.043 nan 8.250 nan 0.000 0.446 264 N N 0.847 119.553 118.700 0.010 0.000 2.336 264 N HA 0.140 4.862 4.740 -0.030 0.000 0.189 264 N C -0.125 175.397 175.510 0.021 0.000 1.113 264 N CA 0.227 53.289 53.050 0.019 0.000 0.858 264 N CB 0.215 38.712 38.487 0.017 0.000 0.970 264 N HN 0.254 nan 8.380 nan 0.000 0.471 265 I N 1.870 122.445 120.570 0.009 0.000 2.396 265 I HA 0.041 4.193 4.170 -0.030 0.000 0.289 265 I C 0.296 176.424 176.117 0.018 0.000 1.056 265 I CA -0.513 60.790 61.300 0.004 0.000 1.365 265 I CB 0.617 38.605 38.000 -0.019 0.000 1.407 265 I HN -0.373 nan 8.210 nan 0.000 0.509 266 K N 7.405 127.825 120.400 0.033 0.000 2.368 266 K HA 0.394 4.697 4.320 -0.030 0.000 0.282 266 K C -0.351 176.279 176.600 0.049 0.000 1.035 266 K CA -0.086 56.229 56.287 0.047 0.000 0.973 266 K CB 0.897 33.436 32.500 0.065 0.000 0.957 266 K HN 0.519 nan 8.250 nan 0.000 0.474 267 I N 4.845 125.438 120.570 0.039 0.000 2.307 267 I HA 0.144 4.296 4.170 -0.030 0.000 0.289 267 I C -0.127 176.012 176.117 0.036 0.000 1.021 267 I CA -0.715 60.609 61.300 0.040 0.000 1.224 267 I CB 0.733 38.742 38.000 0.015 0.000 1.376 267 I HN 0.183 nan 8.210 nan 0.000 0.470 268 I N 5.420 126.044 120.570 0.090 0.000 2.312 268 I HA 0.207 4.359 4.170 -0.030 0.000 0.290 268 I C 0.465 176.574 176.117 -0.013 0.000 1.008 268 I CA -0.242 61.068 61.300 0.017 0.000 1.226 268 I CB 0.973 38.965 38.000 -0.013 0.000 1.371 268 I HN 0.418 nan 8.210 nan 0.000 0.468 269 S N 6.666 122.330 115.700 -0.060 0.000 2.499 269 S HA 0.275 4.727 4.470 -0.030 0.000 0.275 269 S C 0.270 174.824 174.600 -0.076 0.000 1.257 269 S CA -0.589 57.574 58.200 -0.062 0.000 1.050 269 S CB 0.488 63.636 63.200 -0.087 0.000 0.937 269 S HN 0.355 nan 8.310 nan 0.000 0.490 270 K N 3.043 123.395 120.400 -0.081 0.000 2.276 270 K HA 0.322 4.624 4.320 -0.030 0.000 0.285 270 K C -0.585 175.963 176.600 -0.087 0.000 1.062 270 K CA -0.400 55.816 56.287 -0.117 0.000 0.918 270 K CB 0.561 32.958 32.500 -0.171 0.000 1.055 270 K HN 0.413 nan 8.250 nan 0.000 0.477 271 I N 4.207 124.746 120.570 -0.052 0.000 2.297 271 I HA 0.074 4.226 4.170 -0.030 0.000 0.291 271 I C 0.544 176.633 176.117 -0.046 0.000 1.033 271 I CA 0.161 61.456 61.300 -0.008 0.000 1.253 271 I CB 0.601 38.636 38.000 0.059 0.000 1.396 271 I HN 0.772 nan 8.210 nan 0.000 0.476 272 E N 4.577 124.762 120.200 -0.025 0.000 2.789 272 E HA 0.139 4.471 4.350 -0.030 0.000 0.217 272 E C -0.557 176.095 176.600 0.087 0.000 0.970 272 E CA -0.340 56.052 56.400 -0.014 0.000 1.201 272 E CB 0.513 30.133 29.700 -0.133 0.000 1.069 272 E HN 0.735 nan 8.360 nan 0.000 0.499 273 N N -0.986 117.766 118.700 0.086 0.000 2.934 273 N HA 0.045 4.767 4.740 -0.030 0.000 0.253 273 N C 0.303 175.866 175.510 0.088 0.000 1.466 273 N CA -0.757 52.359 53.050 0.109 0.000 0.858 273 N CB 0.562 39.137 38.487 0.147 0.000 1.459 273 N HN -0.152 nan 8.380 nan 0.000 0.532 274 H N -0.217 118.865 119.070 0.020 0.000 2.353 274 H HA -0.066 4.473 4.556 -0.029 0.000 0.300 274 H C 1.064 176.400 175.328 0.014 0.000 1.090 274 H CA 2.282 58.333 56.048 0.005 0.000 1.327 274 H CB 0.300 30.062 29.762 0.000 0.000 1.383 274 H HN 0.847 nan 8.280 nan 0.000 0.508 275 E N -0.258 120.059 120.200 0.196 0.000 2.110 275 E HA -0.105 4.227 4.350 -0.030 0.000 0.193 275 E C 2.433 179.073 176.600 0.066 0.000 0.988 275 E CA 0.989 57.471 56.400 0.136 0.000 0.804 275 E CB -0.359 29.402 29.700 0.101 0.000 0.745 275 E HN 0.554 nan 8.360 nan 0.000 0.458 276 G N 0.401 109.237 108.800 0.060 0.000 2.442 276 G HA2 -0.245 3.697 3.960 -0.030 0.000 0.219 276 G HA3 -0.245 3.697 3.960 -0.030 0.000 0.219 276 G C 1.620 176.565 174.900 0.076 0.000 1.141 276 G CA 1.040 46.176 45.100 0.061 0.000 0.763 276 G HN 0.240 nan 8.290 nan 0.000 0.554 277 V N 0.472 120.378 119.914 -0.014 0.000 2.307 277 V HA -0.134 3.968 4.120 -0.030 0.000 0.245 277 V C 2.858 178.921 176.094 -0.052 0.000 1.045 277 V CA 1.910 64.162 62.300 -0.080 0.000 1.024 277 V CB -0.542 31.136 31.823 -0.242 0.000 0.651 277 V HN 0.284 nan 8.190 nan 0.000 0.449 278 R N 0.173 120.614 120.500 -0.098 0.000 2.096 278 R HA -0.132 4.190 4.340 -0.030 0.000 0.240 278 R C 1.897 178.217 176.300 0.033 0.000 1.139 278 R CA 1.568 57.651 56.100 -0.029 0.000 0.952 278 R CB -0.233 30.089 30.300 0.035 0.000 0.854 278 R HN 0.477 nan 8.270 nan 0.000 0.436 279 R N -0.378 120.151 120.500 0.049 0.000 2.586 279 R HA 0.059 4.382 4.340 -0.030 0.000 0.306 279 R C 0.964 177.289 176.300 0.042 0.000 1.079 279 R CA -0.294 55.828 56.100 0.038 0.000 1.083 279 R CB 0.037 30.347 30.300 0.017 0.000 1.306 279 R HN 0.161 nan 8.270 nan 0.000 0.567 280 F N 2.142 122.057 119.950 -0.058 0.000 2.126 280 F HA -0.234 4.275 4.527 -0.031 0.000 0.299 280 F C 1.537 177.304 175.800 -0.054 0.000 1.096 280 F CA 1.768 59.730 58.000 -0.064 0.000 1.255 280 F CB 0.183 39.137 39.000 -0.077 0.000 0.997 280 F HN 0.021 nan 8.300 nan 0.000 0.479 281 D N 0.391 120.784 120.400 -0.012 0.000 2.104 281 D HA -0.238 4.384 4.640 -0.030 0.000 0.194 281 D C 2.167 178.367 176.300 -0.166 0.000 0.994 281 D CA 1.883 55.830 54.000 -0.088 0.000 0.830 281 D CB -0.568 40.239 40.800 0.011 0.000 0.959 281 D HN 0.683 nan 8.370 nan 0.000 0.452 282 E N 0.579 120.708 120.200 -0.118 0.000 2.152 282 E HA -0.107 4.225 4.350 -0.030 0.000 0.192 282 E C 2.307 178.800 176.600 -0.178 0.000 0.983 282 E CA 0.578 56.912 56.400 -0.109 0.000 0.818 282 E CB -0.443 29.221 29.700 -0.060 0.000 0.758 282 E HN 0.256 nan 8.360 nan 0.000 0.467 283 I N 0.756 121.181 120.570 -0.240 0.000 2.179 283 I HA -0.235 3.917 4.170 -0.030 0.000 0.242 283 I C 2.544 178.452 176.117 -0.350 0.000 1.088 283 I CA 0.737 61.866 61.300 -0.285 0.000 1.357 283 I CB -0.253 37.583 38.000 -0.274 0.000 1.051 283 I HN 0.179 nan 8.210 nan 0.000 0.409 284 L N 0.946 121.847 121.223 -0.537 0.000 2.012 284 L HA -0.242 4.080 4.340 -0.030 0.000 0.210 284 L C 2.518 179.244 176.870 -0.240 0.000 1.073 284 L CA 1.951 56.506 54.840 -0.474 0.000 0.748 284 L CB -0.890 40.792 42.059 -0.628 0.000 0.891 284 L HN 0.240 nan 8.230 nan 0.000 0.431 285 E N 0.052 120.139 120.200 -0.188 0.000 2.085 285 E HA -0.243 4.089 4.350 -0.030 0.000 0.194 285 E C 1.935 178.497 176.600 -0.063 0.000 0.994 285 E CA 1.599 57.943 56.400 -0.094 0.000 0.801 285 E CB -0.142 29.521 29.700 -0.061 0.000 0.743 285 E HN 0.608 nan 8.360 nan 0.000 0.453 286 A N 0.329 123.096 122.820 -0.089 0.000 2.119 286 A HA 0.055 4.357 4.320 -0.030 0.000 0.216 286 A C 1.378 178.924 177.584 -0.064 0.000 1.152 286 A CA 0.423 52.425 52.037 -0.057 0.000 0.708 286 A CB 0.082 18.953 19.000 -0.214 0.000 0.805 286 A HN 0.169 nan 8.150 nan 0.000 0.460 287 S N -0.017 115.622 115.700 -0.101 0.000 2.687 287 S HA 0.320 4.772 4.470 -0.030 0.000 0.283 287 S C -0.034 174.532 174.600 -0.056 0.000 1.170 287 S CA -0.565 57.585 58.200 -0.083 0.000 1.008 287 S CB 1.090 64.219 63.200 -0.120 0.000 1.026 287 S HN 0.369 nan 8.310 nan 0.000 0.541 288 D N 0.470 120.848 120.400 -0.036 0.000 2.333 288 D HA 0.255 4.877 4.640 -0.030 0.000 0.208 288 D C 0.842 177.102 176.300 -0.067 0.000 0.984 288 D CA 0.560 54.546 54.000 -0.024 0.000 0.873 288 D CB 0.355 41.160 40.800 0.007 0.000 0.935 288 D HN 0.646 nan 8.370 nan 0.000 0.521 289 G N -0.232 108.516 108.800 -0.086 0.000 2.430 289 G HA2 0.428 4.370 3.960 -0.030 0.000 0.300 289 G HA3 0.428 4.370 3.960 -0.030 0.000 0.300 289 G C -1.868 172.964 174.900 -0.114 0.000 1.330 289 G CA -0.623 44.404 45.100 -0.121 0.000 0.813 289 G HN -0.076 nan 8.290 nan 0.000 0.487 290 I N 0.521 121.023 120.570 -0.114 0.000 2.730 290 I HA 0.538 4.690 4.170 -0.030 0.000 0.298 290 I C -0.435 175.598 176.117 -0.141 0.000 1.089 290 I CA -0.691 60.562 61.300 -0.078 0.000 1.041 290 I CB 2.018 40.056 38.000 0.065 0.000 1.235 290 I HN 0.650 nan 8.210 nan 0.000 0.423 291 M N 5.535 125.037 119.600 -0.163 0.000 2.243 291 M HA 0.439 4.901 4.480 -0.030 0.000 0.324 291 M C -1.326 174.900 176.300 -0.124 0.000 1.031 291 M CA -0.726 54.450 55.300 -0.207 0.000 0.949 291 M CB 1.639 34.040 32.600 -0.332 0.000 1.615 291 M HN 0.272 nan 8.290 nan 0.000 0.430 292 V N 5.269 125.116 119.914 -0.111 0.000 2.352 292 V HA 0.226 4.328 4.120 -0.030 0.000 0.253 292 V C 0.621 176.655 176.094 -0.099 0.000 1.083 292 V CA -0.269 61.974 62.300 -0.096 0.000 0.993 292 V CB 0.010 31.776 31.823 -0.096 0.000 1.111 292 V HN 0.869 nan 8.190 nan 0.000 0.490 293 A N 5.938 128.696 122.820 -0.103 0.000 3.015 293 A HA 0.334 4.636 4.320 -0.030 0.000 0.293 293 A C 1.432 178.970 177.584 -0.078 0.000 1.572 293 A CA -0.428 51.545 52.037 -0.107 0.000 1.274 293 A CB -0.356 18.550 19.000 -0.157 0.000 1.156 293 A HN 0.846 nan 8.150 nan 0.000 0.562 294 R N 1.060 121.525 120.500 -0.058 0.000 2.189 294 R HA -0.095 4.227 4.340 -0.030 0.000 0.223 294 R C 2.176 178.460 176.300 -0.027 0.000 1.092 294 R CA 1.063 57.139 56.100 -0.041 0.000 0.989 294 R CB -0.040 30.242 30.300 -0.030 0.000 0.876 294 R HN 0.672 nan 8.270 nan 0.000 0.457 295 G N 1.752 110.538 108.800 -0.023 0.000 2.552 295 G HA2 -0.308 3.634 3.960 -0.030 0.000 0.216 295 G HA3 -0.308 3.634 3.960 -0.030 0.000 0.216 295 G C 0.724 175.625 174.900 0.002 0.000 1.240 295 G CA 1.314 46.411 45.100 -0.005 0.000 0.796 295 G HN 0.197 nan 8.290 nan 0.000 0.568 296 D N -0.399 120.007 120.400 0.011 0.000 2.144 296 D HA -0.034 4.588 4.640 -0.030 0.000 0.200 296 D C 2.321 178.640 176.300 0.032 0.000 0.978 296 D CA 0.173 54.204 54.000 0.053 0.000 0.833 296 D CB -0.165 40.717 40.800 0.137 0.000 0.961 296 D HN 0.150 nan 8.370 nan 0.000 0.470 297 L N 0.506 121.731 121.223 0.002 0.000 2.043 297 L HA -0.054 4.268 4.340 -0.030 0.000 0.212 297 L C 2.082 178.942 176.870 -0.015 0.000 1.075 297 L CA 1.928 56.763 54.840 -0.008 0.000 0.752 297 L CB -0.946 41.090 42.059 -0.037 0.000 0.891 297 L HN 0.119 nan 8.230 nan 0.000 0.432 298 G N -1.630 107.156 108.800 -0.023 0.000 2.848 298 G HA2 -0.040 3.902 3.960 -0.030 0.000 0.208 298 G HA3 -0.040 3.902 3.960 -0.030 0.000 0.208 298 G C 1.381 176.243 174.900 -0.064 0.000 1.152 298 G CA 0.686 45.766 45.100 -0.033 0.000 0.789 298 G HN 0.505 nan 8.290 nan 0.000 0.531 299 I N -0.704 119.826 120.570 -0.066 0.000 3.039 299 I HA 0.113 4.265 4.170 -0.030 0.000 0.270 299 I C 2.244 178.306 176.117 -0.092 0.000 1.150 299 I CA 0.180 61.399 61.300 -0.136 0.000 1.448 299 I CB 0.129 38.064 38.000 -0.108 0.000 1.197 299 I HN -0.061 nan 8.210 nan 0.000 0.450 300 E N 1.729 121.921 120.200 -0.013 0.000 2.106 300 E HA -0.000 4.332 4.350 -0.030 0.000 0.192 300 E C 0.844 177.468 176.600 0.039 0.000 0.984 300 E CA 0.879 57.296 56.400 0.030 0.000 0.806 300 E CB 0.128 29.869 29.700 0.069 0.000 0.750 300 E HN 0.539 nan 8.360 nan 0.000 0.458 301 I N -2.149 118.436 120.570 0.026 0.000 2.910 301 I HA 0.474 4.626 4.170 -0.030 0.000 0.310 301 I C -2.679 173.437 176.117 -0.002 0.000 1.043 301 I CA -2.992 58.331 61.300 0.039 0.000 1.053 301 I CB 2.082 40.112 38.000 0.050 0.000 1.242 301 I HN -0.355 nan 8.210 nan 0.000 0.452 302 P HA 0.053 nan 4.420 nan 0.000 0.265 302 P C 0.377 177.674 177.300 -0.005 0.000 1.193 302 P CA 0.190 63.287 63.100 -0.005 0.000 0.765 302 P CB 1.005 32.712 31.700 0.012 0.000 0.823 303 A N 4.688 127.501 122.820 -0.012 0.000 1.986 303 A HA -0.223 4.079 4.320 -0.030 0.000 0.220 303 A C 1.801 179.414 177.584 0.049 0.000 1.171 303 A CA 1.648 53.687 52.037 0.003 0.000 0.640 303 A CB -0.894 18.101 19.000 -0.008 0.000 0.811 303 A HN 0.678 nan 8.150 nan 0.000 0.451 304 E N 0.407 120.645 120.200 0.064 0.000 2.418 304 E HA -0.154 4.179 4.350 -0.030 0.000 0.197 304 E C 1.153 177.872 176.600 0.198 0.000 1.026 304 E CA 1.229 57.711 56.400 0.136 0.000 0.862 304 E CB -0.255 29.509 29.700 0.107 0.000 0.799 304 E HN 0.665 nan 8.360 nan 0.000 0.518 305 K N 0.634 121.064 120.400 0.050 0.000 2.374 305 K HA 0.141 4.444 4.320 -0.030 0.000 0.196 305 K C 1.895 178.383 176.600 -0.186 0.000 1.023 305 K CA 0.146 56.369 56.287 -0.106 0.000 1.103 305 K CB 0.618 33.059 32.500 -0.098 0.000 0.848 305 K HN -0.075 nan 8.250 nan 0.000 0.528 306 V N 1.822 121.711 119.914 -0.041 0.000 2.343 306 V HA -0.274 3.828 4.120 -0.030 0.000 0.247 306 V C 2.047 178.098 176.094 -0.072 0.000 1.051 306 V CA 1.917 64.186 62.300 -0.053 0.000 1.036 306 V CB -0.665 31.160 31.823 0.004 0.000 0.654 306 V HN 0.369 nan 8.190 nan 0.000 0.451 307 F N 0.113 120.028 119.950 -0.057 0.000 2.161 307 F HA -0.137 4.370 4.527 -0.033 0.000 0.300 307 F C 1.959 177.715 175.800 -0.073 0.000 1.089 307 F CA 1.483 59.447 58.000 -0.059 0.000 1.282 307 F CB -1.017 37.956 39.000 -0.045 0.000 1.010 307 F HN 0.074 nan 8.300 nan 0.000 0.485 308 L N 1.005 121.552 121.223 -1.127 0.000 1.994 308 L HA -0.143 4.179 4.340 -0.030 0.000 0.208 308 L C 3.079 179.703 176.870 -0.410 0.000 1.071 308 L CA 1.302 55.666 54.840 -0.794 0.000 0.745 308 L CB -1.285 40.308 42.059 -0.777 0.000 0.892 308 L HN 0.347 nan 8.230 nan 0.000 0.431 309 A N -0.502 122.107 122.820 -0.352 0.000 1.908 309 A HA -0.298 4.004 4.320 -0.030 0.000 0.218 309 A C 2.281 179.704 177.584 -0.267 0.000 1.181 309 A CA 2.005 53.868 52.037 -0.290 0.000 0.627 309 A CB -0.670 18.186 19.000 -0.239 0.000 0.818 309 A HN 0.515 nan 8.150 nan 0.000 0.445 310 Q N -0.253 119.431 119.800 -0.193 0.000 2.030 310 Q HA -0.237 4.085 4.340 -0.030 0.000 0.204 310 Q C 2.009 177.923 176.000 -0.143 0.000 0.986 310 Q CA 2.120 57.839 55.803 -0.141 0.000 0.843 310 Q CB -0.151 28.549 28.738 -0.062 0.000 0.904 310 Q HN 0.674 nan 8.270 nan 0.000 0.420 311 K N -0.085 120.242 120.400 -0.121 0.000 2.097 311 K HA -0.121 4.181 4.320 -0.030 0.000 0.205 311 K C 2.183 178.697 176.600 -0.143 0.000 1.050 311 K CA 1.284 57.514 56.287 -0.096 0.000 0.938 311 K CB -0.205 32.270 32.500 -0.042 0.000 0.718 311 K HN 0.314 nan 8.250 nan 0.000 0.442 312 M N 0.806 120.283 119.600 -0.206 0.000 2.065 312 M HA -0.190 4.272 4.480 -0.030 0.000 0.259 312 M C 1.942 178.054 176.300 -0.314 0.000 1.069 312 M CA 1.866 57.022 55.300 -0.241 0.000 1.110 312 M CB -0.263 32.165 32.600 -0.288 0.000 1.328 312 M HN 0.211 nan 8.290 nan 0.000 0.405 313 M N -0.339 118.994 119.600 -0.445 0.000 2.132 313 M HA -0.190 4.273 4.480 -0.030 0.000 0.263 313 M C 2.143 178.326 176.300 -0.195 0.000 1.065 313 M CA 1.430 56.379 55.300 -0.584 0.000 1.122 313 M CB -0.475 31.737 32.600 -0.647 0.000 1.365 313 M HN 0.271 nan 8.290 nan 0.000 0.411 314 I N -0.136 120.350 120.570 -0.139 0.000 2.226 314 I HA -0.192 3.961 4.170 -0.030 0.000 0.245 314 I C 2.605 178.696 176.117 -0.043 0.000 1.100 314 I CA 1.372 62.632 61.300 -0.067 0.000 1.374 314 I CB -0.945 37.019 38.000 -0.060 0.000 1.057 314 I HN 0.357 nan 8.210 nan 0.000 0.413 315 G N 0.799 109.562 108.800 -0.062 0.000 2.459 315 G HA2 -0.238 3.704 3.960 -0.030 0.000 0.217 315 G HA3 -0.238 3.704 3.960 -0.030 0.000 0.217 315 G C 1.811 176.704 174.900 -0.011 0.000 1.183 315 G CA 0.515 45.590 45.100 -0.042 0.000 0.776 315 G HN 0.289 nan 8.290 nan 0.000 0.552 316 R N -0.659 119.844 120.500 0.004 0.000 2.092 316 R HA -0.032 4.290 4.340 -0.030 0.000 0.231 316 R C 2.692 179.057 176.300 0.109 0.000 1.119 316 R CA 1.156 57.308 56.100 0.087 0.000 0.970 316 R CB -0.612 29.810 30.300 0.202 0.000 0.864 316 R HN 0.398 nan 8.270 nan 0.000 0.440 317 C N 0.597 119.965 119.300 0.113 0.000 2.446 317 C HA -0.047 4.395 4.460 -0.030 0.000 0.277 317 C C 2.192 177.192 174.990 0.017 0.000 1.275 317 C CA 0.682 59.740 59.018 0.066 0.000 1.727 317 C CB -1.204 26.569 27.740 0.056 0.000 2.010 317 C HN 0.575 nan 8.230 nan 0.000 0.486 318 N N 0.250 118.955 118.700 0.008 0.000 2.104 318 N HA -0.212 4.511 4.740 -0.030 0.000 0.190 318 N C 2.022 177.527 175.510 -0.009 0.000 1.024 318 N CA 1.076 54.125 53.050 -0.001 0.000 0.853 318 N CB -0.270 38.217 38.487 -0.000 0.000 1.008 318 N HN 0.511 nan 8.380 nan 0.000 0.424 319 R N 0.989 121.489 120.500 -0.001 0.000 2.091 319 R HA -0.074 4.248 4.340 -0.030 0.000 0.238 319 R C 1.876 178.171 176.300 -0.008 0.000 1.136 319 R CA 1.517 57.614 56.100 -0.004 0.000 0.959 319 R CB -0.107 30.198 30.300 0.008 0.000 0.856 319 R HN 0.175 nan 8.270 nan 0.000 0.437 320 A N -0.577 122.245 122.820 0.003 0.000 2.208 320 A HA 0.203 4.505 4.320 -0.030 0.000 0.209 320 A C 1.304 178.887 177.584 -0.001 0.000 1.161 320 A CA 0.725 52.762 52.037 -0.000 0.000 0.782 320 A CB -0.107 18.893 19.000 -0.000 0.000 0.816 320 A HN 0.584 nan 8.150 nan 0.000 0.477 321 G N -0.564 108.233 108.800 -0.005 0.000 2.176 321 G HA2 -0.254 3.689 3.960 -0.030 0.000 0.252 321 G HA3 -0.254 3.689 3.960 -0.030 0.000 0.252 321 G C 0.018 174.957 174.900 0.064 0.000 1.024 321 G CA 0.668 45.779 45.100 0.018 0.000 0.755 321 G HN 0.572 nan 8.290 nan 0.000 0.507 322 K N 0.352 120.755 120.400 0.004 0.000 2.207 322 K HA 0.488 4.790 4.320 -0.030 0.000 0.255 322 K C -2.571 173.936 176.600 -0.155 0.000 0.941 322 K CA -2.294 53.961 56.287 -0.054 0.000 0.825 322 K CB 2.107 34.575 32.500 -0.052 0.000 1.119 322 K HN -0.083 nan 8.250 nan 0.000 0.430 323 P HA -0.067 nan 4.420 nan 0.000 0.264 323 P C -1.041 176.131 177.300 -0.213 0.000 1.183 323 P CA -0.152 62.710 63.100 -0.396 0.000 0.763 323 P CB 0.608 31.958 31.700 -0.585 0.000 0.807 324 V N 5.503 125.321 119.914 -0.160 0.000 2.656 324 V HA 0.518 4.620 4.120 -0.030 0.000 0.307 324 V C -0.747 175.272 176.094 -0.125 0.000 1.051 324 V CA -0.895 61.337 62.300 -0.114 0.000 0.893 324 V CB 1.416 33.205 31.823 -0.057 0.000 0.999 324 V HN 0.287 nan 8.190 nan 0.000 0.426 325 I N 6.231 126.712 120.570 -0.149 0.000 2.404 325 I HA 0.425 4.577 4.170 -0.030 0.000 0.293 325 I C -0.207 175.835 176.117 -0.124 0.000 0.992 325 I CA -0.367 60.839 61.300 -0.156 0.000 1.149 325 I CB 1.601 39.443 38.000 -0.263 0.000 1.315 325 I HN 0.625 nan 8.210 nan 0.000 0.446 326 C N 6.552 125.800 119.300 -0.086 0.000 2.307 326 C HA 0.852 5.294 4.460 -0.030 0.000 0.340 326 C C 0.434 175.387 174.990 -0.061 0.000 1.275 326 C CA -0.124 58.854 59.018 -0.067 0.000 1.811 326 C CB -0.566 27.149 27.740 -0.041 0.000 2.372 326 C HN 0.860 nan 8.230 nan 0.000 0.531 327 A N 4.604 127.387 122.820 -0.062 0.000 2.454 327 A HA 0.912 5.214 4.320 -0.030 0.000 0.302 327 A C -0.158 177.409 177.584 -0.028 0.000 1.079 327 A CA -0.155 51.852 52.037 -0.049 0.000 0.731 327 A CB 1.038 19.992 19.000 -0.077 0.000 1.299 327 A HN 1.385 nan 8.150 nan 0.000 0.413 328 T N 1.491 116.040 114.554 -0.009 0.000 0.643 328 T HA -0.085 4.247 4.350 -0.030 0.000 0.764 328 T C 0.045 174.750 174.700 0.008 0.000 0.990 328 T CA 0.638 62.739 62.100 0.003 0.000 4.027 328 T CB -1.338 67.527 68.868 -0.005 0.000 2.276 328 T HN 1.532 nan 8.240 nan 0.000 0.395 329 Q N 0.129 119.940 119.800 0.018 0.000 2.481 329 Q HA -0.268 4.054 4.340 -0.030 0.000 0.258 329 Q C 1.535 177.545 176.000 0.016 0.000 0.961 329 Q CA 1.482 57.297 55.803 0.019 0.000 1.121 329 Q CB -1.211 27.537 28.738 0.016 0.000 1.503 329 Q HN 0.846 nan 8.270 nan 0.000 0.544 330 M N -0.445 119.165 119.600 0.015 0.000 2.159 330 M HA -0.116 4.346 4.480 -0.030 0.000 0.263 330 M C 1.119 177.428 176.300 0.016 0.000 1.063 330 M CA 1.564 56.872 55.300 0.013 0.000 1.110 330 M CB 0.100 32.708 32.600 0.012 0.000 1.374 330 M HN 0.254 nan 8.290 nan 0.000 0.411 331 L N -0.586 120.651 121.223 0.022 0.000 3.059 331 L HA 0.185 4.507 4.340 -0.030 0.000 0.298 331 L C 1.071 177.959 176.870 0.030 0.000 1.304 331 L CA -0.389 54.465 54.840 0.023 0.000 0.855 331 L CB 0.324 42.399 42.059 0.028 0.000 1.266 331 L HN 0.032 nan 8.230 nan 0.000 0.572 332 E N 1.264 121.480 120.200 0.028 0.000 2.085 332 E HA -0.231 4.101 4.350 -0.030 0.000 0.194 332 E C 2.191 178.814 176.600 0.038 0.000 0.994 332 E CA 2.017 58.437 56.400 0.034 0.000 0.801 332 E CB 0.204 29.921 29.700 0.028 0.000 0.743 332 E HN 0.521 nan 8.360 nan 0.000 0.453 333 S N -0.317 115.401 115.700 0.029 0.000 2.440 333 S HA -0.194 4.258 4.470 -0.030 0.000 0.238 333 S C 1.870 176.496 174.600 0.044 0.000 1.010 333 S CA 1.350 59.568 58.200 0.030 0.000 0.972 333 S CB -0.411 62.797 63.200 0.014 0.000 0.774 333 S HN 0.330 nan 8.310 nan 0.000 0.501 334 M N 0.538 120.166 119.600 0.047 0.000 2.686 334 M HA 0.200 4.662 4.480 -0.030 0.000 0.246 334 M C 1.543 177.936 176.300 0.156 0.000 1.096 334 M CA 0.527 55.871 55.300 0.074 0.000 1.076 334 M CB -0.575 32.057 32.600 0.053 0.000 1.504 334 M HN 0.349 nan 8.290 nan 0.000 0.524 335 I N -0.068 120.572 120.570 0.116 0.000 2.286 335 I HA -0.300 3.853 4.170 -0.030 0.000 0.248 335 I C 2.177 178.381 176.117 0.145 0.000 1.115 335 I CA 1.361 62.728 61.300 0.112 0.000 1.392 335 I CB -0.166 37.876 38.000 0.070 0.000 1.065 335 I HN 0.161 nan 8.210 nan 0.000 0.418 336 K N -0.859 119.636 120.400 0.158 0.000 2.435 336 K HA 0.165 4.468 4.320 -0.030 0.000 0.199 336 K C 0.342 177.108 176.600 0.277 0.000 1.153 336 K CA 0.100 56.494 56.287 0.178 0.000 0.974 336 K CB 0.773 33.333 32.500 0.100 0.000 0.997 336 K HN 0.099 nan 8.250 nan 0.000 0.547 337 K N 1.051 121.551 120.400 0.167 0.000 2.259 337 K HA 0.364 4.666 4.320 -0.030 0.000 0.249 337 K C -2.525 173.815 176.600 -0.433 0.000 0.942 337 K CA -1.807 54.454 56.287 -0.044 0.000 0.816 337 K CB 1.558 34.031 32.500 -0.046 0.000 1.155 337 K HN 0.018 nan 8.250 nan 0.000 0.428 338 P HA 0.002 nan 4.420 nan 0.000 0.237 338 P C -0.403 176.655 177.300 -0.403 0.000 1.178 338 P CA 0.608 63.076 63.100 -1.053 0.000 0.766 338 P CB 0.432 31.619 31.700 -0.855 0.000 0.876 339 R N 0.195 120.548 120.500 -0.246 0.000 2.744 339 R HA 0.517 4.839 4.340 -0.030 0.000 0.279 339 R C -2.640 173.613 176.300 -0.079 0.000 0.977 339 R CA -2.116 53.909 56.100 -0.125 0.000 0.906 339 R CB 1.933 32.175 30.300 -0.096 0.000 1.197 339 R HN -0.029 nan 8.270 nan 0.000 0.463 340 P HA 0.118 nan 4.420 nan 0.000 0.280 340 P C -0.466 176.822 177.300 -0.021 0.000 1.272 340 P CA -0.465 62.621 63.100 -0.024 0.000 0.819 340 P CB 1.002 32.695 31.700 -0.011 0.000 1.122 341 T N -1.054 113.492 114.554 -0.013 0.000 2.754 341 T HA 0.201 4.533 4.350 -0.030 0.000 0.286 341 T C 1.454 176.147 174.700 -0.012 0.000 0.997 341 T CA -0.536 61.557 62.100 -0.012 0.000 0.982 341 T CB 0.394 69.257 68.868 -0.007 0.000 1.027 341 T HN 0.196 nan 8.240 nan 0.000 0.529 342 R N 0.605 121.097 120.500 -0.013 0.000 2.115 342 R HA 0.097 4.419 4.340 -0.030 0.000 0.226 342 R C 2.647 178.939 176.300 -0.013 0.000 1.100 342 R CA 1.297 57.389 56.100 -0.014 0.000 0.980 342 R CB -1.676 28.615 30.300 -0.015 0.000 0.875 342 R HN 0.840 nan 8.270 nan 0.000 0.445 343 A N 1.327 124.139 122.820 -0.013 0.000 1.930 343 A HA -0.157 4.145 4.320 -0.030 0.000 0.217 343 A C 2.008 179.586 177.584 -0.009 0.000 1.175 343 A CA 1.293 53.322 52.037 -0.014 0.000 0.627 343 A CB -0.238 18.753 19.000 -0.014 0.000 0.815 343 A HN 0.334 nan 8.150 nan 0.000 0.443 344 E N -0.604 119.593 120.200 -0.006 0.000 2.047 344 E HA -0.069 4.263 4.350 -0.030 0.000 0.191 344 E C 2.195 178.795 176.600 -0.001 0.000 0.987 344 E CA 0.751 57.150 56.400 -0.001 0.000 0.799 344 E CB -0.406 29.295 29.700 0.002 0.000 0.752 344 E HN 0.581 nan 8.360 nan 0.000 0.449 345 G N 0.694 109.492 108.800 -0.004 0.000 2.476 345 G HA2 -0.361 3.581 3.960 -0.030 0.000 0.218 345 G HA3 -0.361 3.581 3.960 -0.030 0.000 0.218 345 G C 1.658 176.556 174.900 -0.004 0.000 1.164 345 G CA 1.148 46.245 45.100 -0.004 0.000 0.768 345 G HN 0.308 nan 8.290 nan 0.000 0.560 346 S N 0.392 116.088 115.700 -0.007 0.000 2.368 346 S HA -0.192 4.260 4.470 -0.030 0.000 0.225 346 S C 2.100 176.698 174.600 -0.004 0.000 1.030 346 S CA 2.083 60.279 58.200 -0.007 0.000 0.999 346 S CB -0.496 62.696 63.200 -0.015 0.000 0.844 346 S HN 0.430 nan 8.310 nan 0.000 0.459 347 D N 0.196 120.594 120.400 -0.004 0.000 2.097 347 D HA -0.089 4.533 4.640 -0.030 0.000 0.195 347 D C 1.902 178.205 176.300 0.004 0.000 0.989 347 D CA 1.511 55.511 54.000 0.000 0.000 0.827 347 D CB -0.329 40.471 40.800 0.001 0.000 0.966 347 D HN 0.313 nan 8.370 nan 0.000 0.456 348 V N 0.794 120.711 119.914 0.005 0.000 2.295 348 V HA -0.218 3.884 4.120 -0.030 0.000 0.246 348 V C 2.623 178.721 176.094 0.008 0.000 1.049 348 V CA 1.848 64.152 62.300 0.007 0.000 1.024 348 V CB -1.072 30.757 31.823 0.009 0.000 0.648 348 V HN 0.349 nan 8.190 nan 0.000 0.447 349 A N 0.304 123.128 122.820 0.007 0.000 1.883 349 A HA -0.258 4.044 4.320 -0.030 0.000 0.217 349 A C 2.092 179.687 177.584 0.019 0.000 1.186 349 A CA 2.184 54.228 52.037 0.012 0.000 0.624 349 A CB -0.699 18.307 19.000 0.010 0.000 0.822 349 A HN 0.595 nan 8.150 nan 0.000 0.444 350 N N 0.045 118.755 118.700 0.017 0.000 2.270 350 N HA -0.050 4.672 4.740 -0.030 0.000 0.181 350 N C 1.894 177.415 175.510 0.019 0.000 1.016 350 N CA 1.245 54.308 53.050 0.022 0.000 0.870 350 N CB -0.399 38.097 38.487 0.016 0.000 0.979 350 N HN 0.479 nan 8.380 nan 0.000 0.431 351 A N 0.812 123.639 122.820 0.011 0.000 1.902 351 A HA -0.083 4.219 4.320 -0.030 0.000 0.217 351 A C 2.504 180.092 177.584 0.006 0.000 1.181 351 A CA 1.217 53.256 52.037 0.004 0.000 0.623 351 A CB -0.707 18.292 19.000 -0.001 0.000 0.818 351 A HN 0.089 nan 8.150 nan 0.000 0.443 352 V N 0.115 120.036 119.914 0.012 0.000 2.295 352 V HA -0.252 3.850 4.120 -0.030 0.000 0.246 352 V C 2.551 178.658 176.094 0.022 0.000 1.049 352 V CA 1.974 64.285 62.300 0.018 0.000 1.024 352 V CB -0.807 31.028 31.823 0.021 0.000 0.648 352 V HN 0.570 nan 8.190 nan 0.000 0.447 353 L N -0.190 121.052 121.223 0.031 0.000 2.131 353 L HA -0.180 4.142 4.340 -0.030 0.000 0.210 353 L C 2.308 179.193 176.870 0.025 0.000 1.092 353 L CA 1.330 56.196 54.840 0.043 0.000 0.759 353 L CB -0.756 41.347 42.059 0.075 0.000 0.903 353 L HN 0.333 nan 8.230 nan 0.000 0.435 354 D N 0.213 120.621 120.400 0.014 0.000 2.178 354 D HA -0.105 4.517 4.640 -0.030 0.000 0.201 354 D C 1.686 177.981 176.300 -0.008 0.000 0.980 354 D CA 1.602 55.601 54.000 -0.002 0.000 0.842 354 D CB 0.002 40.798 40.800 -0.005 0.000 0.948 354 D HN 0.440 nan 8.370 nan 0.000 0.472 355 G N -0.762 108.037 108.800 -0.000 0.000 2.164 355 G HA2 -0.047 3.895 3.960 -0.030 0.000 0.154 355 G HA3 -0.047 3.895 3.960 -0.030 0.000 0.154 355 G C 0.308 175.205 174.900 -0.004 0.000 1.014 355 G CA 0.089 45.191 45.100 0.003 0.000 0.683 355 G HN 0.546 nan 8.290 nan 0.000 0.500 356 A N 0.427 123.240 122.820 -0.010 0.000 2.488 356 A HA 0.509 4.811 4.320 -0.030 0.000 0.249 356 A C 1.260 178.835 177.584 -0.016 0.000 1.083 356 A CA 0.846 52.868 52.037 -0.024 0.000 0.768 356 A CB 0.268 19.251 19.000 -0.028 0.000 1.017 356 A HN 0.266 nan 8.150 nan 0.000 0.496 357 D N 0.780 121.158 120.400 -0.037 0.000 2.117 357 D HA -0.045 4.577 4.640 -0.030 0.000 0.198 357 D C 0.206 176.498 176.300 -0.013 0.000 0.982 357 D CA 1.364 55.346 54.000 -0.030 0.000 0.828 357 D CB 0.091 40.829 40.800 -0.103 0.000 0.967 357 D HN 0.559 nan 8.370 nan 0.000 0.464 358 C N 0.431 119.710 119.300 -0.035 0.000 2.802 358 C HA 0.635 5.077 4.460 -0.030 0.000 0.307 358 C C -0.057 174.918 174.990 -0.025 0.000 1.222 358 C CA -1.058 57.949 59.018 -0.018 0.000 1.580 358 C CB 1.945 29.668 27.740 -0.027 0.000 2.119 358 C HN 0.173 nan 8.230 nan 0.000 0.479 359 I N 0.005 120.572 120.570 -0.005 0.000 2.846 359 I HA 0.817 4.969 4.170 -0.030 0.000 0.307 359 I C -0.842 175.279 176.117 0.006 0.000 1.053 359 I CA -0.855 60.442 61.300 -0.005 0.000 1.050 359 I CB 1.778 39.783 38.000 0.007 0.000 1.239 359 I HN 0.680 nan 8.210 nan 0.000 0.439 360 M N 4.404 124.007 119.600 0.005 0.000 2.518 360 M HA 0.632 5.094 4.480 -0.030 0.000 0.300 360 M C -2.013 174.307 176.300 0.033 0.000 1.175 360 M CA -0.640 54.673 55.300 0.023 0.000 0.890 360 M CB 2.653 35.258 32.600 0.009 0.000 1.710 360 M HN 0.622 nan 8.290 nan 0.000 0.453 361 L N 1.981 123.234 121.223 0.050 0.000 2.365 361 L HA 0.576 4.898 4.340 -0.030 0.000 0.273 361 L C -0.238 176.672 176.870 0.066 0.000 1.000 361 L CA -0.291 54.581 54.840 0.054 0.000 0.819 361 L CB 2.184 44.276 42.059 0.055 0.000 1.284 361 L HN 0.799 nan 8.230 nan 0.000 0.418 362 S N 0.855 116.594 115.700 0.064 0.000 3.152 362 S HA 0.174 4.626 4.470 -0.030 0.000 0.173 362 S C 1.550 176.194 174.600 0.074 0.000 0.751 362 S CA 0.392 58.638 58.200 0.076 0.000 0.933 362 S CB -0.177 63.066 63.200 0.070 0.000 0.877 362 S HN 0.868 nan 8.310 nan 0.000 0.766 363 G N 1.237 110.077 108.800 0.067 0.000 2.462 363 G HA2 -0.192 3.750 3.960 -0.030 0.000 0.220 363 G HA3 -0.192 3.750 3.960 -0.030 0.000 0.220 363 G C 1.012 175.947 174.900 0.059 0.000 1.121 363 G CA 1.148 46.284 45.100 0.060 0.000 0.758 363 G HN 0.524 nan 8.290 nan 0.000 0.559 364 E N 0.065 120.302 120.200 0.062 0.000 2.130 364 E HA -0.120 4.212 4.350 -0.030 0.000 0.196 364 E C 2.755 179.397 176.600 0.070 0.000 0.998 364 E CA 1.897 58.339 56.400 0.069 0.000 0.806 364 E CB -0.200 29.539 29.700 0.066 0.000 0.738 364 E HN 0.625 nan 8.360 nan 0.000 0.459 365 T N -3.135 111.458 114.554 0.065 0.000 3.000 365 T HA 0.387 4.719 4.350 -0.030 0.000 0.248 365 T C 1.924 176.659 174.700 0.059 0.000 1.034 365 T CA 0.226 62.363 62.100 0.061 0.000 1.060 365 T CB 0.203 69.107 68.868 0.061 0.000 0.983 365 T HN 0.135 nan 8.240 nan 0.000 0.482 366 A N 3.193 126.052 122.820 0.066 0.000 1.872 366 A HA 0.112 4.414 4.320 -0.030 0.000 0.214 366 A C 2.196 179.813 177.584 0.054 0.000 1.187 366 A CA 1.512 53.592 52.037 0.072 0.000 0.614 366 A CB -0.278 18.774 19.000 0.087 0.000 0.826 366 A HN 0.713 nan 8.150 nan 0.000 0.442 367 K N -2.005 118.419 120.400 0.040 0.000 2.529 367 K HA 0.291 4.593 4.320 -0.030 0.000 0.215 367 K C 0.880 177.485 176.600 0.009 0.000 1.286 367 K CA 0.334 56.633 56.287 0.020 0.000 0.997 367 K CB -0.041 32.465 32.500 0.010 0.000 1.063 367 K HN 0.248 nan 8.250 nan 0.000 0.590 368 G N 1.029 109.841 108.800 0.021 0.000 2.651 368 G HA2 0.031 3.973 3.960 -0.030 0.000 0.260 368 G HA3 0.031 3.973 3.960 -0.030 0.000 0.260 368 G C -0.230 174.646 174.900 -0.040 0.000 1.216 368 G CA -0.283 44.828 45.100 0.018 0.000 0.913 368 G HN 0.096 nan 8.290 nan 0.000 0.535 369 D N -1.091 119.250 120.400 -0.099 0.000 2.347 369 D HA 0.017 4.639 4.640 -0.030 0.000 0.213 369 D C -0.121 175.783 176.300 -0.661 0.000 0.985 369 D CA 1.058 54.826 54.000 -0.386 0.000 0.879 369 D CB 0.220 40.706 40.800 -0.524 0.000 0.919 369 D HN 0.385 nan 8.370 nan 0.000 0.526 370 Y N -0.451 119.860 120.300 0.019 0.000 2.501 370 Y HA 0.214 4.746 4.550 -0.030 0.000 0.331 370 Y C -1.692 174.221 175.900 0.022 0.000 0.950 370 Y CA -1.691 56.420 58.100 0.019 0.000 1.120 370 Y CB 1.221 39.692 38.460 0.018 0.000 1.154 370 Y HN -0.105 nan 8.280 nan 0.000 0.630 371 P HA -0.174 nan 4.420 nan 0.000 0.215 371 P C 1.407 178.756 177.300 0.082 0.000 1.153 371 P CA 1.514 64.662 63.100 0.079 0.000 0.853 371 P CB 0.643 32.371 31.700 0.046 0.000 0.788 372 L N -0.725 120.547 121.223 0.081 0.000 2.109 372 L HA -0.114 4.208 4.340 -0.030 0.000 0.207 372 L C 2.561 179.476 176.870 0.074 0.000 1.086 372 L CA 1.450 56.330 54.840 0.066 0.000 0.760 372 L CB -1.021 41.073 42.059 0.058 0.000 0.910 372 L HN -0.080 nan 8.230 nan 0.000 0.437 373 E N 0.559 120.823 120.200 0.107 0.000 2.110 373 E HA -0.169 4.163 4.350 -0.030 0.000 0.193 373 E C 2.271 178.912 176.600 0.068 0.000 0.988 373 E CA 1.334 57.785 56.400 0.084 0.000 0.804 373 E CB -0.270 29.484 29.700 0.090 0.000 0.745 373 E HN 0.437 nan 8.360 nan 0.000 0.458 374 A N 0.348 123.219 122.820 0.085 0.000 1.898 374 A HA -0.121 4.181 4.320 -0.030 0.000 0.216 374 A C 2.439 180.060 177.584 0.062 0.000 1.181 374 A CA 1.212 53.290 52.037 0.068 0.000 0.620 374 A CB -0.622 18.425 19.000 0.078 0.000 0.819 374 A HN 0.145 nan 8.150 nan 0.000 0.442 375 V N 0.072 120.022 119.914 0.060 0.000 2.295 375 V HA -0.279 3.823 4.120 -0.030 0.000 0.246 375 V C 2.621 178.758 176.094 0.072 0.000 1.049 375 V CA 2.297 64.630 62.300 0.055 0.000 1.024 375 V CB -0.854 30.989 31.823 0.035 0.000 0.648 375 V HN 0.526 nan 8.190 nan 0.000 0.447 376 R N -0.783 119.755 120.500 0.062 0.000 2.105 376 R HA -0.211 4.111 4.340 -0.030 0.000 0.239 376 R C 2.243 178.613 176.300 0.116 0.000 1.135 376 R CA 1.969 58.118 56.100 0.082 0.000 0.967 376 R CB -0.444 29.889 30.300 0.054 0.000 0.861 376 R HN 0.415 nan 8.270 nan 0.000 0.442 377 M N 0.889 120.535 119.600 0.077 0.000 2.132 377 M HA -0.134 4.328 4.480 -0.030 0.000 0.263 377 M C 1.886 178.222 176.300 0.060 0.000 1.065 377 M CA 1.722 57.056 55.300 0.057 0.000 1.122 377 M CB -0.110 32.509 32.600 0.032 0.000 1.365 377 M HN 0.030 nan 8.290 nan 0.000 0.411 378 Q N -1.337 118.504 119.800 0.069 0.000 2.084 378 Q HA -0.258 4.064 4.340 -0.030 0.000 0.202 378 Q C 2.142 178.188 176.000 0.077 0.000 0.978 378 Q CA 2.049 57.889 55.803 0.062 0.000 0.844 378 Q CB -0.505 28.269 28.738 0.061 0.000 0.898 378 Q HN 0.758 nan 8.270 nan 0.000 0.426 379 H N 0.591 119.674 119.070 0.021 0.000 2.321 379 H HA -0.101 4.478 4.556 0.038 0.000 0.300 379 H C 1.895 177.238 175.328 0.024 0.000 1.087 379 H CA 1.639 57.702 56.048 0.025 0.000 1.319 379 H CB -0.185 29.592 29.762 0.026 0.000 1.379 379 H HN 0.109 nan 8.280 nan 0.000 0.501 380 L N -0.280 120.931 121.223 -0.020 0.000 2.046 380 L HA -0.142 4.180 4.340 -0.030 0.000 0.208 380 L C 2.530 179.354 176.870 -0.077 0.000 1.077 380 L CA 1.364 56.163 54.840 -0.070 0.000 0.747 380 L CB -0.336 41.738 42.059 0.025 0.000 0.896 380 L HN 0.366 nan 8.230 nan 0.000 0.432 381 I N -0.285 120.264 120.570 -0.035 0.000 2.252 381 I HA -0.234 3.918 4.170 -0.030 0.000 0.245 381 I C 2.827 178.924 176.117 -0.034 0.000 1.102 381 I CA 1.026 62.311 61.300 -0.024 0.000 1.385 381 I CB -0.523 37.474 38.000 -0.005 0.000 1.064 381 I HN 0.172 nan 8.210 nan 0.000 0.414 382 A N 0.892 123.686 122.820 -0.043 0.000 1.908 382 A HA -0.262 4.040 4.320 -0.030 0.000 0.218 382 A C 2.448 180.001 177.584 -0.053 0.000 1.181 382 A CA 1.922 53.938 52.037 -0.034 0.000 0.627 382 A CB -0.673 18.314 19.000 -0.022 0.000 0.818 382 A HN 0.334 nan 8.150 nan 0.000 0.445 383 R N -0.581 119.846 120.500 -0.121 0.000 2.075 383 R HA -0.120 4.202 4.340 -0.030 0.000 0.232 383 R C 2.070 178.339 176.300 -0.052 0.000 1.126 383 R CA 1.453 57.482 56.100 -0.118 0.000 0.963 383 R CB -0.173 29.991 30.300 -0.227 0.000 0.858 383 R HN 0.524 nan 8.270 nan 0.000 0.435 384 E N 0.185 120.357 120.200 -0.047 0.000 2.077 384 E HA -0.190 4.142 4.350 -0.030 0.000 0.193 384 E C 1.868 178.474 176.600 0.010 0.000 0.989 384 E CA 1.416 57.807 56.400 -0.015 0.000 0.800 384 E CB -0.221 29.469 29.700 -0.017 0.000 0.746 384 E HN 0.452 nan 8.360 nan 0.000 0.452 385 A N 1.281 124.106 122.820 0.009 0.000 1.930 385 A HA -0.180 4.122 4.320 -0.030 0.000 0.217 385 A C 2.010 179.626 177.584 0.052 0.000 1.175 385 A CA 1.351 53.406 52.037 0.030 0.000 0.627 385 A CB -0.400 18.614 19.000 0.023 0.000 0.815 385 A HN 0.186 nan 8.150 nan 0.000 0.443 386 E N -0.100 120.129 120.200 0.047 0.000 2.118 386 E HA -0.125 4.207 4.350 -0.030 0.000 0.195 386 E C 2.189 178.879 176.600 0.149 0.000 0.992 386 E CA 1.058 57.507 56.400 0.082 0.000 0.804 386 E CB -0.271 29.467 29.700 0.063 0.000 0.741 386 E HN 0.629 nan 8.360 nan 0.000 0.458 387 A N 0.984 123.877 122.820 0.122 0.000 2.015 387 A HA 0.012 4.314 4.320 -0.030 0.000 0.219 387 A C 2.222 179.924 177.584 0.196 0.000 1.163 387 A CA 1.354 53.488 52.037 0.161 0.000 0.646 387 A CB -0.278 18.777 19.000 0.091 0.000 0.806 387 A HN 0.266 nan 8.150 nan 0.000 0.448 388 A N -0.711 122.197 122.820 0.146 0.000 2.251 388 A HA 0.381 4.683 4.320 -0.030 0.000 0.209 388 A C 0.806 178.559 177.584 0.282 0.000 1.187 388 A CA -0.282 51.855 52.037 0.167 0.000 0.823 388 A CB -0.432 18.615 19.000 0.078 0.000 0.846 388 A HN 0.451 nan 8.150 nan 0.000 0.486 389 I N -0.369 120.287 120.570 0.144 0.000 2.752 389 I HA -0.091 4.061 4.170 -0.030 0.000 0.287 389 I C 0.287 176.380 176.117 -0.041 0.000 1.188 389 I CA 0.055 61.341 61.300 -0.024 0.000 1.427 389 I CB 0.396 38.183 38.000 -0.355 0.000 1.365 389 I HN 0.342 nan 8.210 nan 0.000 0.585 390 Y N 6.192 126.335 120.300 -0.262 0.000 2.724 390 Y HA 0.178 4.706 4.550 -0.037 0.000 0.332 390 Y C 1.049 176.822 175.900 -0.212 0.000 1.276 390 Y CA -0.615 57.224 58.100 -0.435 0.000 1.597 390 Y CB -0.522 37.656 38.460 -0.469 0.000 1.584 390 Y HN 0.513 nan 8.280 nan 0.000 0.478 391 H N 1.670 120.652 119.070 -0.146 0.000 2.387 391 H HA -0.187 4.345 4.556 -0.039 0.000 0.299 391 H C 1.920 177.022 175.328 -0.377 0.000 1.099 391 H CA 1.935 57.876 56.048 -0.177 0.000 1.315 391 H CB 0.109 29.786 29.762 -0.142 0.000 1.380 391 H HN 0.569 nan 8.280 nan 0.000 0.513 392 L N 0.786 121.715 121.223 -0.489 0.000 1.971 392 L HA -0.281 4.041 4.340 -0.030 0.000 0.215 392 L C 2.451 179.054 176.870 -0.445 0.000 1.072 392 L CA 2.012 56.531 54.840 -0.536 0.000 0.758 392 L CB -0.701 40.949 42.059 -0.681 0.000 0.889 392 L HN 0.329 nan 8.230 nan 0.000 0.433 393 Q N -1.592 117.819 119.800 -0.649 0.000 2.083 393 Q HA -0.203 4.119 4.340 -0.030 0.000 0.198 393 Q C 2.221 178.149 176.000 -0.120 0.000 0.969 393 Q CA 1.537 57.178 55.803 -0.272 0.000 0.838 393 Q CB -0.232 28.453 28.738 -0.088 0.000 0.900 393 Q HN 0.450 nan 8.270 nan 0.000 0.436 394 L N 0.299 121.464 121.223 -0.095 0.000 1.989 394 L HA -0.164 4.158 4.340 -0.030 0.000 0.211 394 L C 1.996 178.941 176.870 0.125 0.000 1.071 394 L CA 1.901 56.751 54.840 0.017 0.000 0.749 394 L CB -0.951 41.120 42.059 0.021 0.000 0.890 394 L HN 0.414 nan 8.230 nan 0.000 0.431 395 F N -0.060 119.871 119.950 -0.031 0.000 2.146 395 F HA -0.242 4.268 4.527 -0.028 0.000 0.298 395 F C 2.684 178.498 175.800 0.023 0.000 1.096 395 F CA 1.474 59.504 58.000 0.049 0.000 1.275 395 F CB -0.164 38.823 39.000 -0.021 0.000 1.008 395 F HN 0.179 nan 8.300 nan 0.000 0.480 396 E N 0.539 120.657 120.200 -0.137 0.000 2.085 396 E HA -0.268 4.064 4.350 -0.030 0.000 0.194 396 E C 1.939 178.453 176.600 -0.144 0.000 0.994 396 E CA 1.988 58.260 56.400 -0.212 0.000 0.801 396 E CB -0.462 29.153 29.700 -0.142 0.000 0.743 396 E HN 0.732 nan 8.360 nan 0.000 0.453 397 E N -0.425 119.732 120.200 -0.071 0.000 2.152 397 E HA -0.029 4.304 4.350 -0.030 0.000 0.192 397 E C 2.419 179.011 176.600 -0.014 0.000 0.983 397 E CA 1.060 57.436 56.400 -0.039 0.000 0.818 397 E CB -0.151 29.535 29.700 -0.025 0.000 0.758 397 E HN 0.382 nan 8.360 nan 0.000 0.467 398 L N 0.511 121.749 121.223 0.026 0.000 2.046 398 L HA -0.177 4.145 4.340 -0.030 0.000 0.208 398 L C 2.532 179.465 176.870 0.105 0.000 1.077 398 L CA 1.195 56.085 54.840 0.084 0.000 0.747 398 L CB -0.277 41.901 42.059 0.198 0.000 0.896 398 L HN 0.024 nan 8.230 nan 0.000 0.432 399 R N -0.199 120.303 120.500 0.002 0.000 2.091 399 R HA -0.198 4.124 4.340 -0.030 0.000 0.238 399 R C 2.743 179.027 176.300 -0.027 0.000 1.136 399 R CA 1.983 58.049 56.100 -0.056 0.000 0.959 399 R CB -0.590 29.506 30.300 -0.340 0.000 0.856 399 R HN 0.355 nan 8.270 nan 0.000 0.437 400 R N 0.657 121.126 120.500 -0.051 0.000 2.073 400 R HA 0.079 4.402 4.340 -0.030 0.000 0.229 400 R C 2.480 178.776 176.300 -0.008 0.000 1.120 400 R CA 1.633 57.712 56.100 -0.035 0.000 0.967 400 R CB -1.843 28.430 30.300 -0.044 0.000 0.862 400 R HN 0.320 nan 8.270 nan 0.000 0.436 401 L N 0.169 121.392 121.223 0.001 0.000 2.376 401 L HA 0.680 5.002 4.340 -0.030 0.000 0.219 401 L C 1.998 178.881 176.870 0.021 0.000 1.133 401 L CA 1.101 55.945 54.840 0.007 0.000 0.816 401 L CB -1.790 40.271 42.059 0.003 0.000 0.933 401 L HN 0.810 nan 8.230 nan 0.000 0.449 402 A N 0.688 123.536 122.820 0.046 0.000 2.548 402 A HA 0.474 4.776 4.320 -0.030 0.000 0.247 402 A C -1.633 175.983 177.584 0.054 0.000 1.067 402 A CA -0.840 51.241 52.037 0.074 0.000 0.757 402 A CB -0.962 18.140 19.000 0.170 0.000 0.996 402 A HN 0.495 nan 8.150 nan 0.000 0.504 403 P HA 0.266 nan 4.420 nan 0.000 0.263 403 P C 0.160 177.488 177.300 0.047 0.000 1.195 403 P CA 0.419 63.541 63.100 0.037 0.000 0.762 403 P CB 0.187 31.906 31.700 0.032 0.000 0.799 404 I N 1.036 121.627 120.570 0.035 0.000 2.496 404 I HA 0.627 4.780 4.170 -0.030 0.000 0.285 404 I C 0.847 176.984 176.117 0.032 0.000 1.080 404 I CA 0.540 61.860 61.300 0.033 0.000 1.404 404 I CB -0.572 37.440 38.000 0.020 0.000 1.403 404 I HN 0.609 nan 8.210 nan 0.000 0.539 405 T N 2.565 117.141 114.554 0.037 0.000 2.896 405 T HA 0.785 5.117 4.350 -0.030 0.000 0.297 405 T C 0.787 175.506 174.700 0.032 0.000 1.108 405 T CA 0.091 62.213 62.100 0.036 0.000 1.004 405 T CB 0.737 69.632 68.868 0.045 0.000 1.159 405 T HN 1.771 nan 8.240 nan 0.000 0.499 406 S N 0.509 116.227 115.700 0.029 0.000 2.634 406 S HA 0.374 4.826 4.470 -0.030 0.000 0.221 406 S C 0.626 175.248 174.600 0.036 0.000 0.952 406 S CA -0.040 58.176 58.200 0.028 0.000 0.930 406 S CB -0.226 62.987 63.200 0.023 0.000 0.780 406 S HN 0.701 nan 8.310 nan 0.000 0.498 407 D N 2.079 122.505 120.400 0.042 0.000 2.358 407 D HA 0.236 4.858 4.640 -0.030 0.000 0.258 407 D C -1.637 174.698 176.300 0.058 0.000 1.223 407 D CA -2.042 51.987 54.000 0.049 0.000 0.886 407 D CB 1.513 42.343 40.800 0.050 0.000 1.120 407 D HN 0.032 nan 8.370 nan 0.000 0.482 408 P HA -0.103 nan 4.420 nan 0.000 0.221 408 P C 1.276 178.627 177.300 0.085 0.000 1.150 408 P CA 1.149 64.295 63.100 0.076 0.000 0.800 408 P CB -0.012 31.748 31.700 0.100 0.000 0.787 409 T N -2.220 112.384 114.554 0.084 0.000 2.777 409 T HA -0.135 4.197 4.350 -0.030 0.000 0.266 409 T C 1.712 176.462 174.700 0.083 0.000 1.040 409 T CA 1.119 63.267 62.100 0.079 0.000 1.141 409 T CB -0.953 67.946 68.868 0.051 0.000 0.868 409 T HN 0.191 nan 8.240 nan 0.000 0.444 410 E N 1.572 121.826 120.200 0.090 0.000 2.106 410 E HA 0.041 4.373 4.350 -0.030 0.000 0.192 410 E C 2.657 179.306 176.600 0.082 0.000 0.984 410 E CA 0.920 57.395 56.400 0.125 0.000 0.806 410 E CB -0.357 29.425 29.700 0.137 0.000 0.750 410 E HN 0.678 nan 8.360 nan 0.000 0.458 411 A N 0.903 123.756 122.820 0.054 0.000 1.902 411 A HA -0.176 4.126 4.320 -0.030 0.000 0.217 411 A C 2.375 179.969 177.584 0.017 0.000 1.181 411 A CA 1.868 53.919 52.037 0.023 0.000 0.623 411 A CB -0.855 18.162 19.000 0.027 0.000 0.818 411 A HN 0.172 nan 8.150 nan 0.000 0.443 412 T N 0.288 114.866 114.554 0.040 0.000 2.746 412 T HA 0.010 4.342 4.350 -0.030 0.000 0.267 412 T C 2.212 176.930 174.700 0.029 0.000 1.039 412 T CA 1.486 63.610 62.100 0.041 0.000 1.142 412 T CB -0.425 68.483 68.868 0.066 0.000 0.866 412 T HN 0.591 nan 8.240 nan 0.000 0.444 413 A N 0.868 123.715 122.820 0.045 0.000 1.877 413 A HA -0.038 4.264 4.320 -0.030 0.000 0.216 413 A C 2.576 180.146 177.584 -0.023 0.000 1.186 413 A CA 1.518 53.591 52.037 0.060 0.000 0.620 413 A CB -1.182 17.914 19.000 0.161 0.000 0.822 413 A HN 0.336 nan 8.150 nan 0.000 0.443 414 V N 0.130 119.952 119.914 -0.153 0.000 2.343 414 V HA -0.105 3.997 4.120 -0.030 0.000 0.247 414 V C 2.439 178.495 176.094 -0.064 0.000 1.051 414 V CA 2.505 64.615 62.300 -0.316 0.000 1.036 414 V CB -0.946 30.594 31.823 -0.471 0.000 0.654 414 V HN 0.556 nan 8.190 nan 0.000 0.451 415 G N -0.824 107.956 108.800 -0.033 0.000 2.418 415 G HA2 -0.221 3.721 3.960 -0.030 0.000 0.217 415 G HA3 -0.221 3.721 3.960 -0.030 0.000 0.217 415 G C 1.774 176.671 174.900 -0.006 0.000 1.158 415 G CA 1.031 46.133 45.100 0.003 0.000 0.771 415 G HN 0.744 nan 8.290 nan 0.000 0.545 416 A N 0.126 122.933 122.820 -0.023 0.000 1.902 416 A HA 0.060 4.363 4.320 -0.030 0.000 0.217 416 A C 2.612 180.133 177.584 -0.104 0.000 1.181 416 A CA 1.916 53.924 52.037 -0.047 0.000 0.623 416 A CB -0.618 18.362 19.000 -0.033 0.000 0.818 416 A HN 0.268 nan 8.150 nan 0.000 0.443 417 V N -0.080 119.765 119.914 -0.116 0.000 2.358 417 V HA -0.227 3.875 4.120 -0.030 0.000 0.246 417 V C 2.562 178.476 176.094 -0.301 0.000 1.047 417 V CA 2.346 64.478 62.300 -0.281 0.000 1.035 417 V CB -0.763 30.921 31.823 -0.232 0.000 0.658 417 V HN 0.717 nan 8.190 nan 0.000 0.452 418 E N 1.070 121.267 120.200 -0.006 0.000 2.058 418 E HA -0.235 4.098 4.350 -0.030 0.000 0.194 418 E C 2.141 178.783 176.600 0.071 0.000 0.997 418 E CA 1.922 58.427 56.400 0.175 0.000 0.801 418 E CB -0.570 29.271 29.700 0.236 0.000 0.746 418 E HN 0.500 nan 8.360 nan 0.000 0.450 419 A N 0.254 123.072 122.820 -0.003 0.000 1.908 419 A HA -0.229 4.073 4.320 -0.030 0.000 0.218 419 A C 2.417 179.953 177.584 -0.080 0.000 1.181 419 A CA 2.569 54.590 52.037 -0.027 0.000 0.627 419 A CB -1.148 17.829 19.000 -0.037 0.000 0.818 419 A HN 0.466 nan 8.150 nan 0.000 0.445 420 S N -1.009 114.577 115.700 -0.190 0.000 2.382 420 S HA -0.144 4.308 4.470 -0.030 0.000 0.228 420 S C 1.700 176.129 174.600 -0.285 0.000 1.027 420 S CA 1.510 59.538 58.200 -0.287 0.000 0.991 420 S CB -0.732 62.208 63.200 -0.434 0.000 0.823 420 S HN 0.348 nan 8.310 nan 0.000 0.469 421 F N 2.259 122.110 119.950 -0.165 0.000 2.163 421 F HA 0.226 4.730 4.527 -0.038 0.000 0.297 421 F C 2.548 178.297 175.800 -0.086 0.000 1.094 421 F CA 1.051 58.959 58.000 -0.154 0.000 1.290 421 F CB -0.746 38.145 39.000 -0.182 0.000 1.017 421 F HN 0.183 nan 8.300 nan 0.000 0.483 422 K N 0.853 121.326 120.400 0.123 0.000 2.063 422 K HA -0.179 4.123 4.320 -0.030 0.000 0.208 422 K C 1.735 178.354 176.600 0.032 0.000 1.048 422 K CA 1.904 58.232 56.287 0.069 0.000 0.928 422 K CB -0.696 31.834 32.500 0.050 0.000 0.713 422 K HN 0.423 nan 8.250 nan 0.000 0.442 423 C N -2.080 117.221 119.300 0.002 0.000 2.884 423 C HA 0.434 4.876 4.460 -0.030 0.000 0.287 423 C C 0.728 175.704 174.990 -0.024 0.000 1.310 423 C CA -0.873 58.137 59.018 -0.014 0.000 1.725 423 C CB -1.922 25.799 27.740 -0.032 0.000 2.060 423 C HN 0.503 nan 8.230 nan 0.000 0.618 424 C N 3.869 123.159 119.300 -0.017 0.000 3.409 424 C HA -0.104 4.338 4.460 -0.030 0.000 0.273 424 C C 1.097 176.052 174.990 -0.058 0.000 1.375 424 C CA 0.891 59.891 59.018 -0.029 0.000 2.175 424 C CB -2.994 24.747 27.740 0.002 0.000 1.410 424 C HN 1.082 nan 8.230 nan 0.000 0.550 425 S N 1.083 116.724 115.700 -0.099 0.000 2.568 425 S HA 0.427 4.879 4.470 -0.030 0.000 0.282 425 S C 1.438 175.992 174.600 -0.077 0.000 1.338 425 S CA 0.333 58.471 58.200 -0.103 0.000 1.045 425 S CB 1.644 64.762 63.200 -0.136 0.000 0.873 425 S HN 1.377 nan 8.310 nan 0.000 0.516 426 G N 1.359 110.131 108.800 -0.047 0.000 2.509 426 G HA2 0.423 4.365 3.960 -0.030 0.000 0.218 426 G HA3 0.423 4.365 3.960 -0.030 0.000 0.218 426 G C 0.409 175.400 174.900 0.152 0.000 1.124 426 G CA 0.384 45.537 45.100 0.089 0.000 0.776 426 G HN 1.513 nan 8.290 nan 0.000 0.547 427 A N -1.212 121.617 122.820 0.016 0.000 2.549 427 A HA 0.595 4.897 4.320 -0.030 0.000 0.291 427 A C -1.672 175.884 177.584 -0.047 0.000 1.034 427 A CA -0.745 51.316 52.037 0.041 0.000 0.655 427 A CB 0.365 19.540 19.000 0.293 0.000 1.299 427 A HN 0.155 nan 8.150 nan 0.000 0.427 428 I N 1.586 122.138 120.570 -0.031 0.000 2.354 428 I HA 0.356 4.508 4.170 -0.030 0.000 0.286 428 I C -0.743 175.382 176.117 0.015 0.000 1.007 428 I CA -0.249 61.027 61.300 -0.039 0.000 1.167 428 I CB 1.208 39.170 38.000 -0.063 0.000 1.320 428 I HN 0.458 nan 8.210 nan 0.000 0.458 429 I N 7.088 127.666 120.570 0.014 0.000 2.342 429 I HA 0.302 4.454 4.170 -0.030 0.000 0.291 429 I C -0.413 175.724 176.117 0.033 0.000 1.010 429 I CA -0.519 60.810 61.300 0.048 0.000 1.308 429 I CB 1.271 39.298 38.000 0.045 0.000 1.400 429 I HN 0.207 nan 8.210 nan 0.000 0.488 430 V N 7.356 127.297 119.914 0.045 0.000 2.525 430 V HA 0.361 4.463 4.120 -0.030 0.000 0.299 430 V C 0.005 176.119 176.094 0.034 0.000 1.034 430 V CA -0.676 61.642 62.300 0.030 0.000 0.863 430 V CB 1.775 33.607 31.823 0.015 0.000 0.999 430 V HN 0.470 nan 8.190 nan 0.000 0.423 431 L N 3.839 125.080 121.223 0.031 0.000 2.331 431 L HA 0.673 4.995 4.340 -0.030 0.000 0.278 431 L C 0.266 177.147 176.870 0.019 0.000 1.106 431 L CA 0.348 55.207 54.840 0.032 0.000 0.824 431 L CB 1.359 43.434 42.059 0.026 0.000 1.142 431 L HN 0.757 nan 8.230 nan 0.000 0.443 432 T N 1.092 115.650 114.554 0.007 0.000 3.097 432 T HA 0.161 4.494 4.350 -0.030 0.000 0.332 432 T C 0.375 175.063 174.700 -0.020 0.000 1.269 432 T CA -0.541 61.542 62.100 -0.027 0.000 1.076 432 T CB 1.786 70.600 68.868 -0.090 0.000 1.209 432 T HN 0.491 nan 8.240 nan 0.000 0.474 433 K N 1.658 122.045 120.400 -0.022 0.000 2.099 433 K HA 0.099 4.401 4.320 -0.030 0.000 0.203 433 K C 2.523 179.105 176.600 -0.030 0.000 1.047 433 K CA 1.387 57.667 56.287 -0.011 0.000 0.963 433 K CB -0.453 32.048 32.500 0.002 0.000 0.759 433 K HN 0.818 nan 8.250 nan 0.000 0.451 434 S N -1.258 114.406 115.700 -0.060 0.000 2.517 434 S HA 0.284 4.737 4.470 -0.030 0.000 0.214 434 S C 1.707 176.238 174.600 -0.116 0.000 0.991 434 S CA 0.847 59.011 58.200 -0.060 0.000 0.906 434 S CB 0.588 63.752 63.200 -0.059 0.000 0.789 434 S HN 0.694 nan 8.310 nan 0.000 0.513 435 G N 1.243 109.908 108.800 -0.225 0.000 2.258 435 G HA2 -0.380 3.562 3.960 -0.030 0.000 0.233 435 G HA3 -0.380 3.562 3.960 -0.030 0.000 0.233 435 G C 1.103 175.366 174.900 -1.061 0.000 1.006 435 G CA 0.715 45.508 45.100 -0.512 0.000 0.620 435 G HN 0.625 nan 8.290 nan 0.000 0.511 436 R N 1.135 121.233 120.500 -0.670 0.000 2.096 436 R HA -0.073 4.249 4.340 -0.030 0.000 0.240 436 R C 2.948 179.044 176.300 -0.340 0.000 1.139 436 R CA 2.983 58.795 56.100 -0.480 0.000 0.952 436 R CB -1.356 28.842 30.300 -0.169 0.000 0.854 436 R HN 0.813 nan 8.270 nan 0.000 0.436 437 S N -0.055 115.504 115.700 -0.235 0.000 2.370 437 S HA -0.104 4.348 4.470 -0.030 0.000 0.226 437 S C 2.203 176.736 174.600 -0.112 0.000 1.033 437 S CA 1.354 59.485 58.200 -0.116 0.000 1.011 437 S CB -0.626 62.535 63.200 -0.064 0.000 0.852 437 S HN 0.775 nan 8.310 nan 0.000 0.457 438 A N 1.160 123.862 122.820 -0.196 0.000 1.929 438 A HA -0.087 4.215 4.320 -0.030 0.000 0.216 438 A C 1.660 179.183 177.584 -0.102 0.000 1.176 438 A CA 1.241 53.205 52.037 -0.122 0.000 0.628 438 A CB -0.868 18.066 19.000 -0.111 0.000 0.816 438 A HN 0.694 nan 8.150 nan 0.000 0.444 439 H N -0.687 118.196 119.070 -0.311 0.000 2.387 439 H HA -0.145 4.393 4.556 -0.030 0.000 0.299 439 H C 2.259 177.497 175.328 -0.150 0.000 1.090 439 H CA 1.350 57.106 56.048 -0.488 0.000 1.332 439 H CB -0.012 29.348 29.762 -0.669 0.000 1.386 439 H HN 0.581 nan 8.280 nan 0.000 0.516 440 Q N 0.387 120.210 119.800 0.039 0.000 2.170 440 Q HA -0.104 4.218 4.340 -0.030 0.000 0.203 440 Q C 2.509 178.625 176.000 0.194 0.000 0.976 440 Q CA 1.260 57.126 55.803 0.105 0.000 0.858 440 Q CB 0.195 28.995 28.738 0.104 0.000 0.907 440 Q HN 0.302 nan 8.270 nan 0.000 0.433 441 V N 0.572 120.574 119.914 0.146 0.000 2.379 441 V HA -0.213 3.889 4.120 -0.030 0.000 0.245 441 V C 2.227 178.429 176.094 0.180 0.000 1.044 441 V CA 1.670 64.077 62.300 0.179 0.000 1.036 441 V CB -0.882 30.988 31.823 0.078 0.000 0.664 441 V HN 0.367 nan 8.190 nan 0.000 0.453 442 A N 0.293 123.189 122.820 0.127 0.000 1.940 442 A HA -0.281 4.021 4.320 -0.030 0.000 0.219 442 A C 2.375 180.043 177.584 0.140 0.000 1.176 442 A CA 2.082 54.206 52.037 0.146 0.000 0.631 442 A CB -0.659 18.458 19.000 0.194 0.000 0.814 442 A HN 0.502 nan 8.150 nan 0.000 0.446 443 R N -1.762 118.787 120.500 0.081 0.000 2.154 443 R HA -0.212 4.110 4.340 -0.030 0.000 0.248 443 R C 1.059 177.258 176.300 -0.170 0.000 1.155 443 R CA 2.025 58.075 56.100 -0.083 0.000 0.979 443 R CB -0.352 29.800 30.300 -0.247 0.000 0.869 443 R HN 0.607 nan 8.270 nan 0.000 0.452 444 Y N 0.141 120.552 120.300 0.186 0.000 2.466 444 Y HA 0.258 4.789 4.550 -0.031 0.000 0.272 444 Y C 0.150 176.216 175.900 0.278 0.000 1.169 444 Y CA -0.191 58.081 58.100 0.287 0.000 1.285 444 Y CB 0.505 39.188 38.460 0.372 0.000 1.078 444 Y HN -0.069 nan 8.280 nan 0.000 0.523 445 R N -0.246 120.419 120.500 0.276 0.000 3.209 445 R HA -0.140 4.182 4.340 -0.030 0.000 0.252 445 R C -2.924 173.529 176.300 0.255 0.000 0.958 445 R CA 0.222 56.469 56.100 0.245 0.000 0.651 445 R CB -2.171 28.279 30.300 0.249 0.000 1.142 445 R HN 0.283 nan 8.270 nan 0.000 0.441 446 P HA 0.008 nan 4.420 nan 0.000 0.269 446 P C 0.747 177.948 177.300 -0.165 0.000 1.215 446 P CA -0.153 62.762 63.100 -0.309 0.000 0.780 446 P CB 0.579 32.047 31.700 -0.388 0.000 0.898 447 R N 2.219 122.479 120.500 -0.399 0.000 2.075 447 R HA -0.002 4.320 4.340 -0.030 0.000 0.232 447 R C 0.802 176.981 176.300 -0.202 0.000 1.126 447 R CA 0.799 56.725 56.100 -0.289 0.000 0.963 447 R CB -0.509 29.525 30.300 -0.443 0.000 0.858 447 R HN 0.623 nan 8.270 nan 0.000 0.435 448 A N 2.687 125.337 122.820 -0.283 0.000 2.462 448 A HA 0.274 4.576 4.320 -0.030 0.000 0.243 448 A C -2.202 175.286 177.584 -0.161 0.000 1.076 448 A CA -1.334 50.580 52.037 -0.205 0.000 0.773 448 A CB 0.048 18.918 19.000 -0.217 0.000 1.010 448 A HN 0.279 nan 8.150 nan 0.000 0.493 449 P HA 0.206 nan 4.420 nan 0.000 0.271 449 P C -0.791 176.476 177.300 -0.055 0.000 1.218 449 P CA 0.228 63.230 63.100 -0.163 0.000 0.780 449 P CB 0.507 31.957 31.700 -0.416 0.000 0.901 450 I N 3.596 124.176 120.570 0.017 0.000 2.307 450 I HA 0.268 4.420 4.170 -0.030 0.000 0.287 450 I C 0.695 176.897 176.117 0.142 0.000 1.054 450 I CA -0.535 60.801 61.300 0.061 0.000 1.218 450 I CB 0.235 38.271 38.000 0.060 0.000 1.398 450 I HN 0.113 nan 8.210 nan 0.000 0.475 451 I N 6.302 126.971 120.570 0.165 0.000 2.308 451 I HA 0.251 4.404 4.170 -0.030 0.000 0.293 451 I C 0.707 176.921 176.117 0.162 0.000 1.078 451 I CA -0.084 61.361 61.300 0.241 0.000 1.292 451 I CB 0.665 38.823 38.000 0.264 0.000 1.423 451 I HN 0.597 nan 8.210 nan 0.000 0.493 452 A N 7.436 130.342 122.820 0.143 0.000 2.316 452 A HA 0.533 4.836 4.320 -0.030 0.000 0.311 452 A C -0.199 177.445 177.584 0.100 0.000 1.339 452 A CA -0.414 51.672 52.037 0.082 0.000 0.960 452 A CB 0.293 19.314 19.000 0.035 0.000 1.152 452 A HN 0.475 nan 8.150 nan 0.000 0.547 453 V N 3.002 122.983 119.914 0.112 0.000 2.406 453 V HA 0.589 4.691 4.120 -0.030 0.000 0.272 453 V C 0.601 176.756 176.094 0.101 0.000 1.043 453 V CA 0.027 62.423 62.300 0.160 0.000 0.915 453 V CB 0.961 32.904 31.823 0.200 0.000 0.988 453 V HN 0.921 nan 8.190 nan 0.000 0.466 454 T N 4.342 118.955 114.554 0.099 0.000 2.900 454 T HA 0.429 4.761 4.350 -0.030 0.000 0.303 454 T C 0.562 175.283 174.700 0.035 0.000 1.142 454 T CA -0.650 61.480 62.100 0.050 0.000 1.007 454 T CB 1.753 70.639 68.868 0.030 0.000 1.156 454 T HN 0.647 nan 8.240 nan 0.000 0.490 455 R N 1.451 121.956 120.500 0.009 0.000 2.312 455 R HA 0.200 4.523 4.340 -0.030 0.000 0.205 455 R C 0.421 176.719 176.300 -0.003 0.000 0.904 455 R CA -0.205 55.887 56.100 -0.013 0.000 1.052 455 R CB 0.196 30.481 30.300 -0.025 0.000 1.014 455 R HN 0.362 nan 8.270 nan 0.000 0.503 456 N N 1.860 120.566 118.700 0.010 0.000 2.437 456 N HA 0.074 4.796 4.740 -0.030 0.000 0.243 456 N C -2.077 173.448 175.510 0.024 0.000 1.041 456 N CA -1.974 51.083 53.050 0.012 0.000 0.940 456 N CB 1.652 40.145 38.487 0.011 0.000 1.133 456 N HN -0.155 nan 8.380 nan 0.000 0.506 457 P HA -0.163 nan 4.420 nan 0.000 0.215 457 P C 1.209 178.541 177.300 0.053 0.000 1.153 457 P CA 1.192 64.322 63.100 0.049 0.000 0.853 457 P CB 0.382 32.105 31.700 0.039 0.000 0.788 458 Q N -0.857 118.966 119.800 0.039 0.000 2.084 458 Q HA -0.130 4.192 4.340 -0.030 0.000 0.202 458 Q C 1.823 177.853 176.000 0.050 0.000 0.978 458 Q CA 1.948 57.776 55.803 0.042 0.000 0.844 458 Q CB -0.574 28.183 28.738 0.031 0.000 0.898 458 Q HN 0.144 nan 8.270 nan 0.000 0.426 459 T N 0.592 115.172 114.554 0.043 0.000 2.720 459 T HA -0.174 4.158 4.350 -0.030 0.000 0.268 459 T C 1.752 176.473 174.700 0.036 0.000 1.037 459 T CA 1.262 63.389 62.100 0.046 0.000 1.144 459 T CB -0.408 68.472 68.868 0.019 0.000 0.864 459 T HN 0.477 nan 8.240 nan 0.000 0.444 460 A N 1.912 124.745 122.820 0.022 0.000 1.883 460 A HA -0.169 4.133 4.320 -0.030 0.000 0.217 460 A C 2.397 179.937 177.584 -0.074 0.000 1.186 460 A CA 1.603 53.629 52.037 -0.018 0.000 0.624 460 A CB -0.510 18.512 19.000 0.037 0.000 0.822 460 A HN 0.440 nan 8.150 nan 0.000 0.444 461 R N -0.789 119.722 120.500 0.018 0.000 2.066 461 R HA -0.119 4.203 4.340 -0.030 0.000 0.232 461 R C 2.449 178.808 176.300 0.099 0.000 1.131 461 R CA 1.621 57.767 56.100 0.077 0.000 0.955 461 R CB -0.385 29.975 30.300 0.101 0.000 0.851 461 R HN 0.674 nan 8.270 nan 0.000 0.432 462 Q N 0.142 119.999 119.800 0.096 0.000 2.224 462 Q HA -0.033 4.289 4.340 -0.030 0.000 0.203 462 Q C 2.062 178.178 176.000 0.193 0.000 0.970 462 Q CA 1.103 56.991 55.803 0.141 0.000 0.865 462 Q CB -0.020 28.803 28.738 0.141 0.000 0.922 462 Q HN 0.352 nan 8.270 nan 0.000 0.445 463 A N 0.669 123.574 122.820 0.141 0.000 2.076 463 A HA -0.210 4.092 4.320 -0.030 0.000 0.220 463 A C 1.444 179.142 177.584 0.190 0.000 1.160 463 A CA 1.133 53.285 52.037 0.191 0.000 0.653 463 A CB -0.584 18.443 19.000 0.045 0.000 0.801 463 A HN 0.369 nan 8.150 nan 0.000 0.455 464 H N -0.361 118.802 119.070 0.154 0.000 2.518 464 H HA -0.034 4.503 4.556 -0.032 0.000 0.292 464 H C 1.721 177.110 175.328 0.102 0.000 1.068 464 H CA 1.207 57.321 56.048 0.110 0.000 1.275 464 H CB -0.224 29.573 29.762 0.058 0.000 1.375 464 H HN 0.469 nan 8.280 nan 0.000 0.563 465 L N -0.186 121.154 121.223 0.196 0.000 2.456 465 L HA -0.129 4.193 4.340 -0.030 0.000 0.224 465 L C 0.071 176.819 176.870 -0.203 0.000 1.148 465 L CA 0.663 55.481 54.840 -0.037 0.000 0.825 465 L CB -0.161 41.788 42.059 -0.183 0.000 0.937 465 L HN 0.132 nan 8.230 nan 0.000 0.450 466 Y N -0.716 119.603 120.300 0.031 0.000 2.331 466 Y HA 0.373 4.904 4.550 -0.033 0.000 0.338 466 Y C 0.589 176.527 175.900 0.064 0.000 0.992 466 Y CA -1.318 56.796 58.100 0.024 0.000 1.121 466 Y CB 0.851 39.326 38.460 0.024 0.000 1.184 466 Y HN -0.115 nan 8.280 nan 0.000 0.469 467 R N 1.862 122.461 120.500 0.164 0.000 2.494 467 R HA 0.230 4.552 4.340 -0.030 0.000 0.291 467 R C 1.125 177.521 176.300 0.159 0.000 0.953 467 R CA 1.465 57.646 56.100 0.136 0.000 1.098 467 R CB -0.564 29.797 30.300 0.102 0.000 0.911 467 R HN 0.988 nan 8.270 nan 0.000 0.407 468 G N 3.821 112.705 108.800 0.139 0.000 2.234 468 G HA2 -0.268 3.675 3.960 -0.030 0.000 0.235 468 G HA3 -0.268 3.675 3.960 -0.030 0.000 0.235 468 G C 0.229 175.212 174.900 0.139 0.000 0.997 468 G CA 0.070 45.236 45.100 0.110 0.000 0.623 468 G HN 0.572 nan 8.290 nan 0.000 0.514 469 I N 1.292 121.973 120.570 0.184 0.000 2.379 469 I HA 0.394 4.547 4.170 -0.030 0.000 0.290 469 I C -0.120 176.135 176.117 0.229 0.000 1.063 469 I CA -0.397 61.012 61.300 0.181 0.000 1.351 469 I CB 0.600 38.697 38.000 0.162 0.000 1.410 469 I HN 0.105 nan 8.210 nan 0.000 0.505 470 F N 10.339 130.336 119.950 0.078 0.000 2.291 470 F HA 0.438 4.942 4.527 -0.039 0.000 0.368 470 F C -2.139 173.699 175.800 0.063 0.000 1.085 470 F CA -2.685 55.381 58.000 0.110 0.000 1.165 470 F CB 0.718 39.822 39.000 0.174 0.000 1.429 470 F HN 0.255 nan 8.300 nan 0.000 0.503 471 P HA 0.207 nan 4.420 nan 0.000 0.280 471 P C -1.153 176.051 177.300 -0.160 0.000 1.244 471 P CA -0.020 62.970 63.100 -0.182 0.000 0.784 471 P CB 1.728 33.238 31.700 -0.318 0.000 0.913 472 V N 1.640 121.582 119.914 0.047 0.000 2.735 472 V HA 0.537 4.639 4.120 -0.030 0.000 0.310 472 V C -0.744 175.534 176.094 0.308 0.000 1.061 472 V CA -1.234 61.175 62.300 0.182 0.000 0.913 472 V CB 1.936 33.871 31.823 0.186 0.000 1.005 472 V HN 0.299 nan 8.190 nan 0.000 0.428 473 L N 5.635 127.079 121.223 0.369 0.000 2.283 473 L HA 0.595 4.917 4.340 -0.030 0.000 0.281 473 L C -0.011 176.914 176.870 0.092 0.000 1.033 473 L CA -0.158 54.816 54.840 0.223 0.000 0.848 473 L CB 0.424 42.608 42.059 0.208 0.000 1.226 473 L HN 1.086 nan 8.230 nan 0.000 0.429 474 C N 5.618 124.877 119.300 -0.067 0.000 2.576 474 C HA 0.282 4.724 4.460 -0.030 0.000 0.401 474 C C 1.318 176.122 174.990 -0.309 0.000 1.314 474 C CA -0.319 58.408 59.018 -0.484 0.000 1.855 474 C CB -0.582 26.935 27.740 -0.373 0.000 2.537 474 C HN 0.947 nan 8.230 nan 0.000 0.578 475 K N 3.080 123.265 120.400 -0.358 0.000 2.402 475 K HA 0.138 4.440 4.320 -0.030 0.000 0.204 475 K C -0.009 176.478 176.600 -0.189 0.000 1.056 475 K CA -0.285 55.873 56.287 -0.217 0.000 1.069 475 K CB 0.240 32.629 32.500 -0.185 0.000 0.888 475 K HN 0.739 nan 8.250 nan 0.000 0.546 476 D N 3.316 123.574 120.400 -0.235 0.000 2.423 476 D HA 0.052 4.674 4.640 -0.030 0.000 0.238 476 D C -2.269 173.963 176.300 -0.112 0.000 1.142 476 D CA -0.826 53.076 54.000 -0.162 0.000 0.884 476 D CB 0.779 41.475 40.800 -0.173 0.000 1.199 476 D HN -0.039 nan 8.370 nan 0.000 0.438 477 P HA 0.007 nan 4.420 nan 0.000 0.270 477 P C -0.359 176.913 177.300 -0.046 0.000 1.223 477 P CA -0.438 62.629 63.100 -0.054 0.000 0.785 477 P CB 0.534 32.209 31.700 -0.040 0.000 0.923 478 V N 3.224 123.121 119.914 -0.028 0.000 2.529 478 V HA -0.006 4.096 4.120 -0.030 0.000 0.292 478 V C 0.790 176.882 176.094 -0.004 0.000 1.028 478 V CA 0.009 62.303 62.300 -0.010 0.000 1.074 478 V CB -0.290 31.542 31.823 0.015 0.000 0.958 478 V HN 0.450 nan 8.190 nan 0.000 0.481 479 Q N 3.576 123.371 119.800 -0.007 0.000 2.327 479 Q HA 0.191 4.514 4.340 -0.030 0.000 0.254 479 Q C 1.186 177.204 176.000 0.029 0.000 0.952 479 Q CA -0.089 55.713 55.803 -0.001 0.000 0.884 479 Q CB 0.986 29.712 28.738 -0.020 0.000 1.224 479 Q HN 0.742 nan 8.270 nan 0.000 0.422 480 E N 1.605 121.822 120.200 0.028 0.000 2.065 480 E HA -0.181 4.151 4.350 -0.030 0.000 0.201 480 E C 0.056 176.698 176.600 0.070 0.000 1.016 480 E CA 1.459 57.884 56.400 0.041 0.000 0.818 480 E CB 0.015 29.731 29.700 0.027 0.000 0.749 480 E HN 0.667 nan 8.360 nan 0.000 0.453 481 A N 0.629 123.485 122.820 0.060 0.000 2.395 481 A HA 0.013 4.315 4.320 -0.030 0.000 0.286 481 A C 0.283 177.935 177.584 0.112 0.000 1.193 481 A CA -0.170 51.918 52.037 0.084 0.000 0.852 481 A CB -0.316 18.713 19.000 0.048 0.000 1.118 481 A HN 0.495 nan 8.150 nan 0.000 0.524 482 W N 3.638 124.930 121.300 -0.014 0.000 2.338 482 W HA -0.221 4.421 4.660 -0.030 0.000 0.304 482 W C 1.929 178.443 176.519 -0.009 0.000 1.212 482 W CA 2.493 59.828 57.345 -0.018 0.000 1.264 482 W CB -0.034 29.408 29.460 -0.030 0.000 1.142 482 W HN 0.708 nan 8.180 nan 0.000 0.512 483 A N 0.254 123.083 122.820 0.015 0.000 1.940 483 A HA -0.264 4.038 4.320 -0.030 0.000 0.219 483 A C 1.787 179.243 177.584 -0.214 0.000 1.176 483 A CA 2.106 54.040 52.037 -0.171 0.000 0.631 483 A CB -0.833 18.182 19.000 0.025 0.000 0.814 483 A HN 0.521 nan 8.150 nan 0.000 0.446 484 E N -0.906 119.223 120.200 -0.118 0.000 2.208 484 E HA -0.141 4.192 4.350 -0.030 0.000 0.193 484 E C 1.590 178.106 176.600 -0.139 0.000 0.988 484 E CA 0.830 57.170 56.400 -0.099 0.000 0.828 484 E CB -0.126 29.548 29.700 -0.044 0.000 0.763 484 E HN 0.664 nan 8.360 nan 0.000 0.478 485 D N 0.121 120.409 120.400 -0.188 0.000 2.117 485 D HA -0.134 4.488 4.640 -0.030 0.000 0.197 485 D C 1.837 177.963 176.300 -0.290 0.000 0.987 485 D CA 0.737 54.612 54.000 -0.208 0.000 0.829 485 D CB 0.180 40.866 40.800 -0.190 0.000 0.961 485 D HN -0.063 nan 8.370 nan 0.000 0.460 486 V N 0.596 120.215 119.914 -0.492 0.000 2.261 486 V HA -0.199 3.903 4.120 -0.030 0.000 0.246 486 V C 2.448 178.403 176.094 -0.231 0.000 1.047 486 V CA 2.536 64.560 62.300 -0.461 0.000 1.015 486 V CB -1.198 30.188 31.823 -0.728 0.000 0.642 486 V HN 0.476 nan 8.190 nan 0.000 0.446 487 D N -0.539 119.747 120.400 -0.190 0.000 2.218 487 D HA -0.154 4.468 4.640 -0.030 0.000 0.204 487 D C 2.132 178.400 176.300 -0.053 0.000 0.976 487 D CA 1.479 55.421 54.000 -0.098 0.000 0.853 487 D CB -0.287 40.467 40.800 -0.077 0.000 0.939 487 D HN 0.414 nan 8.370 nan 0.000 0.481 488 L N -0.731 120.452 121.223 -0.066 0.000 1.994 488 L HA -0.163 4.159 4.340 -0.030 0.000 0.208 488 L C 2.840 179.724 176.870 0.024 0.000 1.071 488 L CA 1.465 56.289 54.840 -0.027 0.000 0.745 488 L CB -0.113 41.913 42.059 -0.056 0.000 0.892 488 L HN 0.173 nan 8.230 nan 0.000 0.431 489 R N -1.104 119.397 120.500 0.002 0.000 2.092 489 R HA -0.106 4.216 4.340 -0.030 0.000 0.231 489 R C 2.123 178.509 176.300 0.144 0.000 1.119 489 R CA 1.269 57.420 56.100 0.085 0.000 0.970 489 R CB -0.416 29.899 30.300 0.026 0.000 0.864 489 R HN 0.277 nan 8.270 nan 0.000 0.440 490 V N 2.039 121.988 119.914 0.058 0.000 2.287 490 V HA -0.280 3.822 4.120 -0.030 0.000 0.248 490 V C 1.717 177.860 176.094 0.081 0.000 1.053 490 V CA 1.822 64.153 62.300 0.052 0.000 1.027 490 V CB -0.469 31.354 31.823 -0.001 0.000 0.646 490 V HN 0.373 nan 8.190 nan 0.000 0.447 491 N N -0.543 118.207 118.700 0.083 0.000 2.309 491 N HA -0.133 4.590 4.740 -0.030 0.000 0.182 491 N C 1.672 177.274 175.510 0.153 0.000 1.018 491 N CA 1.228 54.334 53.050 0.094 0.000 0.876 491 N CB -0.412 38.117 38.487 0.069 0.000 0.972 491 N HN 0.522 nan 8.380 nan 0.000 0.434 492 F N 2.191 122.160 119.950 0.031 0.000 2.095 492 F HA -0.120 4.391 4.527 -0.027 0.000 0.298 492 F C 2.230 178.075 175.800 0.075 0.000 1.104 492 F CA 1.247 59.273 58.000 0.043 0.000 1.232 492 F CB -0.570 38.450 39.000 0.032 0.000 0.987 492 F HN 0.024 nan 8.300 nan 0.000 0.475 493 A N 0.707 123.529 122.820 0.004 0.000 1.908 493 A HA -0.211 4.091 4.320 -0.030 0.000 0.218 493 A C 2.249 179.878 177.584 0.075 0.000 1.181 493 A CA 2.013 54.034 52.037 -0.028 0.000 0.627 493 A CB -0.743 18.317 19.000 0.100 0.000 0.818 493 A HN 0.422 nan 8.150 nan 0.000 0.445 494 M N 0.208 119.890 119.600 0.138 0.000 2.080 494 M HA -0.154 4.308 4.480 -0.030 0.000 0.260 494 M C 1.702 178.094 176.300 0.152 0.000 1.068 494 M CA 1.459 56.913 55.300 0.258 0.000 1.109 494 M CB -1.705 30.981 32.600 0.143 0.000 1.342 494 M HN 0.424 nan 8.290 nan 0.000 0.405 495 N N 0.350 119.060 118.700 0.015 0.000 2.120 495 N HA -0.089 4.633 4.740 -0.030 0.000 0.188 495 N C 1.924 177.322 175.510 -0.186 0.000 1.024 495 N CA 1.104 54.121 53.050 -0.055 0.000 0.852 495 N CB -0.642 37.838 38.487 -0.011 0.000 1.003 495 N HN 0.188 nan 8.380 nan 0.000 0.424 496 V N 0.860 120.594 119.914 -0.300 0.000 2.295 496 V HA -0.144 3.958 4.120 -0.030 0.000 0.246 496 V C 2.472 178.270 176.094 -0.493 0.000 1.049 496 V CA 2.075 64.158 62.300 -0.361 0.000 1.024 496 V CB -1.302 30.296 31.823 -0.375 0.000 0.648 496 V HN 0.339 nan 8.190 nan 0.000 0.447 497 G N -0.294 108.190 108.800 -0.526 0.000 2.446 497 G HA2 -0.276 3.666 3.960 -0.030 0.000 0.217 497 G HA3 -0.276 3.666 3.960 -0.030 0.000 0.217 497 G C 1.665 175.843 174.900 -1.204 0.000 1.168 497 G CA 1.089 45.505 45.100 -1.142 0.000 0.771 497 G HN 0.473 nan 8.290 nan 0.000 0.551 498 K N 0.544 120.500 120.400 -0.740 0.000 2.009 498 K HA 0.010 4.312 4.320 -0.030 0.000 0.210 498 K C 2.937 179.326 176.600 -0.351 0.000 1.049 498 K CA 1.241 57.296 56.287 -0.385 0.000 0.929 498 K CB -0.298 32.131 32.500 -0.117 0.000 0.714 498 K HN 0.260 nan 8.250 nan 0.000 0.440 499 A N 1.239 123.860 122.820 -0.331 0.000 1.972 499 A HA -0.134 4.168 4.320 -0.030 0.000 0.219 499 A C 1.730 179.107 177.584 -0.346 0.000 1.169 499 A CA 1.291 53.169 52.037 -0.264 0.000 0.635 499 A CB -0.206 18.674 19.000 -0.200 0.000 0.810 499 A HN 0.120 nan 8.150 nan 0.000 0.446 500 R N -1.137 119.007 120.500 -0.593 0.000 2.310 500 R HA 0.148 4.470 4.340 -0.030 0.000 0.202 500 R C 1.275 177.202 176.300 -0.622 0.000 0.933 500 R CA 0.596 56.241 56.100 -0.757 0.000 1.054 500 R CB -1.016 28.373 30.300 -1.519 0.000 0.985 500 R HN 0.851 nan 8.270 nan 0.000 0.489 501 G N 1.326 109.840 108.800 -0.478 0.000 2.160 501 G HA2 -0.271 3.671 3.960 -0.030 0.000 0.251 501 G HA3 -0.271 3.671 3.960 -0.030 0.000 0.251 501 G C 0.456 175.296 174.900 -0.100 0.000 1.008 501 G CA 0.176 45.132 45.100 -0.240 0.000 0.724 501 G HN 0.228 nan 8.290 nan 0.000 0.514 502 F N -0.330 119.375 119.950 -0.408 0.000 2.259 502 F HA 0.343 4.860 4.527 -0.018 0.000 0.298 502 F C 1.420 177.112 175.800 -0.180 0.000 1.088 502 F CA 0.675 58.463 58.000 -0.355 0.000 1.358 502 F CB -0.616 38.086 39.000 -0.496 0.000 1.040 502 F HN 0.445 nan 8.300 nan 0.000 0.505 503 F N -1.310 118.695 119.950 0.091 0.000 2.773 503 F HA 0.569 5.077 4.527 -0.031 0.000 0.314 503 F C -0.829 174.969 175.800 -0.004 0.000 1.160 503 F CA -2.334 55.685 58.000 0.031 0.000 0.920 503 F CB 1.058 40.072 39.000 0.024 0.000 1.323 503 F HN -0.206 nan 8.300 nan 0.000 0.457 504 K N 0.362 120.948 120.400 0.310 0.000 2.409 504 K HA 0.492 4.794 4.320 -0.030 0.000 0.252 504 K C -1.217 175.481 176.600 0.163 0.000 1.036 504 K CA -1.254 55.143 56.287 0.184 0.000 0.871 504 K CB 2.276 34.826 32.500 0.083 0.000 1.374 504 K HN 0.824 nan 8.250 nan 0.000 0.459 505 K N -0.026 120.435 120.400 0.101 0.000 2.530 505 K HA -0.039 4.264 4.320 -0.030 0.000 0.280 505 K C 0.641 177.261 176.600 0.034 0.000 1.004 505 K CA 1.905 58.226 56.287 0.058 0.000 1.071 505 K CB -0.495 32.028 32.500 0.038 0.000 0.876 505 K HN 0.872 nan 8.250 nan 0.000 0.487 506 G N 3.099 111.904 108.800 0.009 0.000 2.258 506 G HA2 -0.220 3.723 3.960 -0.030 0.000 0.233 506 G HA3 -0.220 3.723 3.960 -0.030 0.000 0.233 506 G C -0.322 174.567 174.900 -0.017 0.000 1.006 506 G CA 0.125 45.222 45.100 -0.004 0.000 0.620 506 G HN 0.731 nan 8.290 nan 0.000 0.511 507 D N 0.546 120.939 120.400 -0.012 0.000 2.378 507 D HA 0.434 5.056 4.640 -0.030 0.000 0.238 507 D C 0.700 176.936 176.300 -0.108 0.000 1.180 507 D CA 0.117 54.095 54.000 -0.036 0.000 0.895 507 D CB 1.520 42.325 40.800 0.008 0.000 1.192 507 D HN 0.236 nan 8.370 nan 0.000 0.438 508 V N 1.546 121.395 119.914 -0.107 0.000 2.481 508 V HA 0.409 4.511 4.120 -0.030 0.000 0.286 508 V C 0.428 176.405 176.094 -0.194 0.000 1.042 508 V CA -0.559 61.661 62.300 -0.133 0.000 0.928 508 V CB 1.461 33.233 31.823 -0.085 0.000 0.986 508 V HN 0.414 nan 8.190 nan 0.000 0.462 509 V N 3.471 123.243 119.914 -0.237 0.000 3.074 509 V HA 0.689 4.791 4.120 -0.030 0.000 0.314 509 V C -0.741 175.254 176.094 -0.166 0.000 1.117 509 V CA -0.939 61.206 62.300 -0.258 0.000 1.014 509 V CB 2.384 33.942 31.823 -0.443 0.000 1.057 509 V HN 0.540 nan 8.190 nan 0.000 0.438 510 I N 2.168 122.658 120.570 -0.134 0.000 2.437 510 I HA 0.639 4.791 4.170 -0.030 0.000 0.298 510 I C -0.313 175.761 176.117 -0.071 0.000 0.984 510 I CA -0.636 60.608 61.300 -0.093 0.000 1.214 510 I CB 1.582 39.528 38.000 -0.091 0.000 1.365 510 I HN 0.523 nan 8.210 nan 0.000 0.469 511 V N 6.818 126.704 119.914 -0.048 0.000 2.525 511 V HA 0.452 4.554 4.120 -0.030 0.000 0.299 511 V C -0.177 175.914 176.094 -0.004 0.000 1.034 511 V CA -0.583 61.702 62.300 -0.025 0.000 0.863 511 V CB 2.305 34.110 31.823 -0.030 0.000 0.999 511 V HN 0.438 nan 8.190 nan 0.000 0.423 512 L N 5.253 126.482 121.223 0.009 0.000 2.296 512 L HA 0.850 5.173 4.340 -0.030 0.000 0.286 512 L C 0.340 177.234 176.870 0.039 0.000 1.023 512 L CA -0.085 54.772 54.840 0.028 0.000 0.812 512 L CB 2.055 44.131 42.059 0.028 0.000 1.223 512 L HN 0.884 nan 8.230 nan 0.000 0.421 513 T N -0.621 113.972 114.554 0.065 0.000 2.778 513 T HA 0.786 5.118 4.350 -0.030 0.000 0.293 513 T C -0.174 174.624 174.700 0.164 0.000 1.144 513 T CA -0.596 61.555 62.100 0.085 0.000 1.010 513 T CB 1.869 70.763 68.868 0.043 0.000 1.325 513 T HN 0.580 nan 8.240 nan 0.000 0.515 514 G N -0.908 108.038 108.800 0.243 0.000 2.667 514 G HA2 0.526 4.468 3.960 -0.030 0.000 0.310 514 G HA3 0.526 4.468 3.960 -0.030 0.000 0.310 514 G C 0.316 175.479 174.900 0.438 0.000 1.259 514 G CA -0.723 44.563 45.100 0.311 0.000 1.019 514 G HN 0.964 nan 8.290 nan 0.000 0.496 515 W N -0.320 121.128 121.300 0.247 0.000 3.114 515 W HA 0.304 4.946 4.660 -0.030 0.000 0.279 515 W C 0.297 176.754 176.519 -0.104 0.000 1.277 515 W CA -0.196 57.236 57.345 0.146 0.000 1.630 515 W CB -0.229 29.259 29.460 0.047 0.000 1.087 515 W HN 0.607 nan 8.180 nan 0.000 0.637 516 R N -0.253 119.728 120.500 -0.864 0.000 2.733 516 R HA 0.576 4.899 4.340 -0.030 0.000 0.272 516 R C -3.255 172.351 176.300 -1.158 0.000 1.029 516 R CA -1.721 53.520 56.100 -1.433 0.000 0.888 516 R CB 0.420 29.727 30.300 -1.655 0.000 1.251 516 R HN -0.401 nan 8.270 nan 0.000 0.464 517 P HA 0.364 nan 4.420 nan 0.000 0.272 517 P C -0.249 176.944 177.300 -0.178 0.000 1.240 517 P CA 0.682 63.485 63.100 -0.495 0.000 0.791 517 P CB 0.709 32.096 31.700 -0.522 0.000 0.978 518 G N -0.142 108.676 108.800 0.031 0.000 2.699 518 G HA2 -0.066 3.877 3.960 -0.030 0.000 0.686 518 G HA3 -0.066 3.877 3.960 -0.030 0.000 0.686 518 G C -0.523 174.446 174.900 0.114 0.000 1.301 518 G CA -0.765 44.394 45.100 0.098 0.000 0.816 518 G HN 0.500 nan 8.290 nan 0.000 0.595 519 S N -0.089 115.598 115.700 -0.020 0.000 2.576 519 S HA 0.573 5.025 4.470 -0.030 0.000 0.276 519 S C 1.442 175.778 174.600 -0.439 0.000 1.339 519 S CA 1.488 59.604 58.200 -0.140 0.000 1.039 519 S CB 1.178 64.308 63.200 -0.117 0.000 0.902 519 S HN 2.583 nan 8.310 nan 0.000 0.516 520 G N 1.068 109.619 108.800 -0.415 0.000 2.144 520 G HA2 -0.202 3.741 3.960 -0.030 0.000 0.218 520 G HA3 -0.202 3.741 3.960 -0.030 0.000 0.218 520 G C 0.064 174.559 174.900 -0.675 0.000 0.988 520 G CA -0.255 44.505 45.100 -0.565 0.000 0.659 520 G HN 0.603 nan 8.290 nan 0.000 0.522 521 F N 1.537 121.461 119.950 -0.044 0.000 2.735 521 F HA 0.346 4.855 4.527 -0.029 0.000 0.308 521 F C 1.219 177.060 175.800 0.070 0.000 1.112 521 F CA -0.271 57.699 58.000 -0.049 0.000 1.235 521 F CB 0.477 39.168 39.000 -0.517 0.000 1.027 521 F HN -0.007 nan 8.300 nan 0.000 0.528 522 T N 3.138 117.795 114.554 0.173 0.000 2.817 522 T HA 0.063 4.395 4.350 -0.030 0.000 0.295 522 T C 1.033 175.861 174.700 0.213 0.000 0.958 522 T CA 0.309 62.512 62.100 0.171 0.000 1.157 522 T CB 0.077 68.998 68.868 0.089 0.000 0.898 522 T HN 0.480 nan 8.240 nan 0.000 0.536 523 N N 0.870 119.718 118.700 0.248 0.000 1.997 523 N HA -0.008 4.714 4.740 -0.030 0.000 0.225 523 N C -0.801 174.809 175.510 0.166 0.000 1.383 523 N CA -0.439 52.745 53.050 0.223 0.000 0.770 523 N CB 0.789 39.466 38.487 0.318 0.000 1.178 523 N HN 0.371 nan 8.380 nan 0.000 0.515 524 T N 1.955 116.601 114.554 0.152 0.000 2.840 524 T HA 0.404 4.736 4.350 -0.030 0.000 0.287 524 T C -0.937 173.807 174.700 0.073 0.000 0.991 524 T CA -0.474 61.695 62.100 0.114 0.000 0.964 524 T CB 1.713 70.663 68.868 0.138 0.000 0.954 524 T HN 0.101 nan 8.240 nan 0.000 0.438 525 M N 3.945 123.574 119.600 0.048 0.000 2.243 525 M HA 0.535 4.997 4.480 -0.030 0.000 0.324 525 M C -1.169 175.138 176.300 0.011 0.000 1.031 525 M CA -0.483 54.831 55.300 0.024 0.000 0.949 525 M CB 1.362 33.972 32.600 0.016 0.000 1.615 525 M HN 0.574 nan 8.290 nan 0.000 0.430 526 R N 2.604 123.102 120.500 -0.003 0.000 2.686 526 R HA 0.710 5.032 4.340 -0.030 0.000 0.286 526 R C -1.280 175.001 176.300 -0.033 0.000 0.969 526 R CA -0.816 55.276 56.100 -0.014 0.000 0.898 526 R CB 2.594 32.886 30.300 -0.014 0.000 1.183 526 R HN 0.514 nan 8.270 nan 0.000 0.456 527 V N 4.166 124.059 119.914 -0.035 0.000 2.311 527 V HA 0.317 4.420 4.120 -0.030 0.000 0.275 527 V C -0.230 175.831 176.094 -0.055 0.000 1.022 527 V CA -0.628 61.642 62.300 -0.051 0.000 0.830 527 V CB 1.166 32.964 31.823 -0.042 0.000 1.012 527 V HN 0.530 nan 8.190 nan 0.000 0.452 528 V N 3.857 123.725 119.914 -0.077 0.000 2.823 528 V HA 0.777 4.879 4.120 -0.030 0.000 0.312 528 V C -2.771 173.261 176.094 -0.104 0.000 1.072 528 V CA -2.833 59.421 62.300 -0.077 0.000 0.937 528 V CB 2.196 33.976 31.823 -0.072 0.000 1.013 528 V HN 0.575 nan 8.190 nan 0.000 0.430 529 P HA 0.314 nan 4.420 nan 0.000 0.278 529 P C -0.313 176.924 177.300 -0.106 0.000 1.238 529 P CA -0.293 62.754 63.100 -0.089 0.000 0.794 529 P CB 0.999 32.667 31.700 -0.053 0.000 0.955 530 V N 5.120 124.955 119.914 -0.132 0.000 2.529 530 V HA 0.084 4.186 4.120 -0.030 0.000 0.292 530 V C -1.633 174.443 176.094 -0.029 0.000 1.028 530 V CA -0.892 61.340 62.300 -0.113 0.000 1.074 530 V CB -0.333 31.430 31.823 -0.101 0.000 0.958 530 V HN 0.610 nan 8.190 nan 0.000 0.481 531 P HA 0.000 nan 4.420 nan 0.000 0.216 531 P CA 0.000 63.105 63.100 0.008 0.000 0.800 531 P CB 0.000 31.709 31.700 0.014 0.000 0.726