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 3bjt_1_A DATA FIRST_RESID 14 DATA SEQUENCE QTQQLHAAMA DTFLEHMCRL DIDSPPITAR NTGIICTIGP ASRSVETLKE DATA SEQUENCE MIKSGMNVAR LNFSHGTHEY HAETIKNVRT ATESFASDPI LYRPVAVALD DATA SEQUENCE TKGPEIRTGL IKGSGTAEVE LKKGATLKIT LDNAYMEKCD ENILWLDYKN DATA SEQUENCE ICKVVEVGSK IYVDDGLISL QVKQKGADFL VTEVENGGSL GSKKGVNLPG DATA SEQUENCE AAVDLPAVSE KDIQDLKFGV EQDVDMVFAS FIRKASDVHE VRKVLGEKGK DATA SEQUENCE NIKIISKIEN HEGVRRFDEI LEASDGIMVA RGDLGIEIPA EKVFLAQKMM DATA SEQUENCE IGRCNRAGKP VICATQMLES MIKKPRPTRA EGSDVANAVL DGADCIMLSG DATA SEQUENCE ETAKGDYPLE AVRMQNLIAR EAEAAIYHLQ LFEELRRLAP ITSDPTEATA DATA SEQUENCE VGAVEASFKC CSGAIIVLTK SGRSAHQVAR YRPRAPIIAV TRNPQTARQA DATA SEQUENCE HLYRGIFPVL CKDPVQEAWA EDVDLRVNFA MNVGKARGFF KKGDVVIVLT DATA SEQUENCE GXXXXXXFTN 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 0.000 176.022 176.000 0.037 0.000 1.003 14 Q CA 0.000 55.817 55.803 0.024 0.000 1.022 14 Q CB 0.000 28.756 28.738 0.030 0.000 1.108 15 T N 3.310 117.895 114.554 0.052 0.000 2.876 15 T HA 0.300 4.519 4.350 -0.218 0.000 0.289 15 T C -0.750 173.994 174.700 0.073 0.000 1.014 15 T CA 0.294 62.426 62.100 0.053 0.000 0.986 15 T CB 1.308 70.202 68.868 0.044 0.000 1.021 15 T HN 0.721 nan 8.240 nan 0.000 0.458 16 Q N 3.598 123.442 119.800 0.073 0.000 2.463 16 Q HA -0.255 3.954 4.340 -0.218 0.000 0.299 16 Q C -0.311 175.757 176.000 0.114 0.000 1.353 16 Q CA 0.806 56.665 55.803 0.092 0.000 0.828 16 Q CB -1.820 26.978 28.738 0.100 0.000 1.157 16 Q HN 0.662 nan 8.270 nan 0.000 0.436 17 Q N -1.795 118.064 119.800 0.098 0.000 2.434 17 Q HA -0.212 3.997 4.340 -0.218 0.000 0.299 17 Q C 0.493 176.577 176.000 0.141 0.000 1.286 17 Q CA 1.602 57.466 55.803 0.102 0.000 0.872 17 Q CB -2.067 26.728 28.738 0.095 0.000 1.193 17 Q HN 0.814 nan 8.270 nan 0.000 0.466 18 L N -1.342 119.967 121.223 0.144 0.000 2.492 18 L HA -0.073 4.136 4.340 -0.218 0.000 0.223 18 L C 2.115 179.088 176.870 0.171 0.000 1.132 18 L CA 0.932 55.864 54.840 0.154 0.000 0.850 18 L CB -0.229 41.908 42.059 0.129 0.000 0.966 18 L HN 0.319 nan 8.230 nan 0.000 0.454 19 H N -0.040 119.067 119.070 0.062 0.000 2.399 19 H HA 0.100 4.524 4.556 -0.218 0.000 0.300 19 H C 2.046 177.401 175.328 0.044 0.000 1.048 19 H CA 1.135 57.209 56.048 0.044 0.000 1.370 19 H CB 0.273 30.045 29.762 0.016 0.000 1.428 19 H HN 0.162 nan 8.280 nan 0.000 0.534 20 A N 1.497 124.274 122.820 -0.072 0.000 1.826 20 A HA 0.237 4.426 4.320 -0.218 0.000 0.214 20 A C 1.845 179.465 177.584 0.060 0.000 1.212 20 A CA 0.847 52.772 52.037 -0.188 0.000 0.605 20 A CB -1.337 17.514 19.000 -0.249 0.000 0.861 20 A HN 0.540 nan 8.150 nan 0.000 0.447 21 A N -0.855 122.106 122.820 0.235 0.000 3.125 21 A HA 0.453 4.642 4.320 -0.218 0.000 0.272 21 A C 0.475 178.265 177.584 0.343 0.000 1.976 21 A CA 1.103 53.437 52.037 0.495 0.000 1.502 21 A CB -1.138 18.123 19.000 0.436 0.000 0.959 21 A HN 0.891 nan 8.150 nan 0.000 0.608 22 M N -0.121 119.675 119.600 0.327 0.000 5.978 22 M HA 0.272 4.621 4.480 -0.218 0.000 0.702 22 M C -0.511 175.885 176.300 0.161 0.000 2.501 22 M CA 0.150 55.572 55.300 0.205 0.000 0.158 22 M CB -0.595 32.085 32.600 0.133 0.000 1.405 22 M HN 0.599 nan 8.290 nan 0.000 0.747 23 A N -0.332 122.637 122.820 0.249 0.000 2.312 23 A HA 0.688 4.877 4.320 -0.218 0.000 0.310 23 A C 0.203 177.924 177.584 0.228 0.000 1.139 23 A CA -0.332 51.785 52.037 0.133 0.000 0.886 23 A CB 0.903 19.908 19.000 0.008 0.000 1.350 23 A HN 0.468 nan 8.150 nan 0.000 0.479 24 D N -0.401 120.083 120.400 0.140 0.000 2.367 24 D HA 0.094 4.603 4.640 -0.218 0.000 0.207 24 D C -0.002 176.404 176.300 0.177 0.000 1.034 24 D CA 1.309 55.400 54.000 0.152 0.000 0.861 24 D CB 0.389 41.238 40.800 0.082 0.000 0.943 24 D HN 0.671 nan 8.370 nan 0.000 0.515 25 T N -2.338 112.296 114.554 0.133 0.000 2.900 25 T HA 0.206 4.425 4.350 -0.218 0.000 0.295 25 T C 0.598 175.305 174.700 0.010 0.000 1.044 25 T CA -0.814 61.355 62.100 0.115 0.000 0.995 25 T CB 1.594 70.492 68.868 0.051 0.000 1.072 25 T HN -0.208 nan 8.240 nan 0.000 0.473 26 F N 1.742 121.645 119.950 -0.077 0.000 2.216 26 F HA 0.005 4.400 4.527 -0.219 0.000 0.300 26 F C 1.683 177.376 175.800 -0.179 0.000 1.085 26 F CA 0.990 58.816 58.000 -0.290 0.000 1.326 26 F CB -0.373 38.584 39.000 -0.071 0.000 1.027 26 F HN 0.546 nan 8.300 nan 0.000 0.497 27 L N 0.782 121.882 121.223 -0.205 0.000 2.017 27 L HA -0.149 4.060 4.340 -0.218 0.000 0.208 27 L C 2.334 179.046 176.870 -0.262 0.000 1.073 27 L CA 2.226 56.921 54.840 -0.242 0.000 0.745 27 L CB -1.321 40.693 42.059 -0.076 0.000 0.894 27 L HN 0.171 nan 8.230 nan 0.000 0.432 28 E N -1.104 118.987 120.200 -0.182 0.000 2.160 28 E HA -0.305 3.914 4.350 -0.218 0.000 0.195 28 E C 2.214 178.667 176.600 -0.244 0.000 0.991 28 E CA 1.632 57.934 56.400 -0.164 0.000 0.810 28 E CB -0.331 29.311 29.700 -0.095 0.000 0.742 28 E HN 0.736 nan 8.360 nan 0.000 0.466 29 H N -0.389 118.406 119.070 -0.459 0.000 2.290 29 H HA -0.077 4.347 4.556 -0.219 0.000 0.298 29 H C 1.975 177.022 175.328 -0.467 0.000 1.087 29 H CA 2.529 58.244 56.048 -0.555 0.000 1.291 29 H CB -0.182 28.972 29.762 -1.012 0.000 1.369 29 H HN 0.174 nan 8.280 nan 0.000 0.492 30 M N -0.744 118.487 119.600 -0.615 0.000 2.080 30 M HA -0.217 4.132 4.480 -0.218 0.000 0.260 30 M C 2.580 178.675 176.300 -0.341 0.000 1.068 30 M CA 1.582 56.581 55.300 -0.502 0.000 1.109 30 M CB -0.393 31.943 32.600 -0.440 0.000 1.342 30 M HN 0.419 nan 8.290 nan 0.000 0.405 31 C N 0.022 119.158 119.300 -0.275 0.000 2.403 31 C HA -0.143 4.186 4.460 -0.218 0.000 0.282 31 C C 2.552 177.449 174.990 -0.155 0.000 1.297 31 C CA 0.950 59.861 59.018 -0.178 0.000 1.785 31 C CB -1.297 26.359 27.740 -0.139 0.000 1.963 31 C HN 0.464 nan 8.230 nan 0.000 0.507 32 R N -0.187 120.184 120.500 -0.215 0.000 2.300 32 R HA 0.216 4.425 4.340 -0.218 0.000 0.199 32 R C 0.229 176.446 176.300 -0.137 0.000 0.920 32 R CA -0.099 55.906 56.100 -0.159 0.000 1.046 32 R CB -0.063 30.058 30.300 -0.298 0.000 0.984 32 R HN 0.488 nan 8.270 nan 0.000 0.493 33 L N 2.113 123.203 121.223 -0.222 0.000 2.559 33 L HA -0.040 4.169 4.340 -0.218 0.000 0.274 33 L C -0.126 176.697 176.870 -0.077 0.000 1.205 33 L CA 0.364 55.099 54.840 -0.174 0.000 0.907 33 L CB 0.056 41.994 42.059 -0.202 0.000 1.153 33 L HN -0.021 nan 8.230 nan 0.000 0.490 34 D N 2.574 122.953 120.400 -0.034 0.000 2.505 34 D HA 0.288 4.797 4.640 -0.218 0.000 0.249 34 D C 0.717 177.012 176.300 -0.008 0.000 1.082 34 D CA -0.616 53.378 54.000 -0.010 0.000 0.839 34 D CB 1.471 42.280 40.800 0.016 0.000 1.317 34 D HN 0.426 nan 8.370 nan 0.000 0.497 35 I N -0.712 119.852 120.570 -0.011 0.000 3.444 35 I HA 0.264 4.303 4.170 -0.218 0.000 0.287 35 I C -0.263 175.854 176.117 -0.001 0.000 1.302 35 I CA 0.329 61.625 61.300 -0.006 0.000 1.368 35 I CB 0.157 38.151 38.000 -0.010 0.000 1.048 35 I HN 0.028 nan 8.210 nan 0.000 0.487 36 D N 2.225 122.625 120.400 0.000 0.000 3.068 36 D HA 0.242 4.751 4.640 -0.218 0.000 0.327 36 D C -0.337 175.967 176.300 0.008 0.000 1.361 36 D CA 0.168 54.169 54.000 0.002 0.000 0.877 36 D CB 0.700 41.497 40.800 -0.004 0.000 1.088 36 D HN 0.430 nan 8.370 nan 0.000 0.489 37 S N -0.519 115.190 115.700 0.016 0.000 2.614 37 S HA 0.501 4.840 4.470 -0.218 0.000 0.259 37 S C -3.175 171.445 174.600 0.033 0.000 1.118 37 S CA -1.231 56.985 58.200 0.026 0.000 1.065 37 S CB 2.252 65.475 63.200 0.037 0.000 1.121 37 S HN -0.237 nan 8.310 nan 0.000 0.458 38 P HA 0.443 nan 4.420 nan 0.000 0.274 38 P C -2.475 174.855 177.300 0.050 0.000 1.231 38 P CA -1.107 62.015 63.100 0.035 0.000 0.790 38 P CB 0.376 32.092 31.700 0.027 0.000 0.951 39 P HA 0.321 nan 4.420 nan 0.000 0.286 39 P C -0.516 176.827 177.300 0.071 0.000 1.292 39 P CA -0.791 62.353 63.100 0.074 0.000 0.842 39 P CB 0.805 32.556 31.700 0.085 0.000 1.207 40 I N -1.597 119.025 120.570 0.087 0.000 2.494 40 I HA 0.091 4.130 4.170 -0.218 0.000 0.289 40 I C 1.810 177.983 176.117 0.093 0.000 1.106 40 I CA -0.187 61.163 61.300 0.084 0.000 1.369 40 I CB -0.381 37.676 38.000 0.096 0.000 1.410 40 I HN 0.430 nan 8.210 nan 0.000 0.523 41 T N 3.383 117.973 114.554 0.061 0.000 2.771 41 T HA -0.346 3.873 4.350 -0.218 0.000 0.262 41 T C 1.011 175.775 174.700 0.108 0.000 1.027 41 T CA 1.282 63.412 62.100 0.050 0.000 1.159 41 T CB -0.643 68.218 68.868 -0.012 0.000 0.844 41 T HN 0.955 nan 8.240 nan 0.000 0.478 42 A N 2.503 125.424 122.820 0.169 0.000 2.522 42 A HA 0.434 4.623 4.320 -0.218 0.000 0.256 42 A C 0.643 178.448 177.584 0.368 0.000 1.086 42 A CA -0.472 51.770 52.037 0.342 0.000 0.763 42 A CB -0.052 19.154 19.000 0.344 0.000 1.024 42 A HN 0.582 nan 8.150 nan 0.000 0.502 43 R N 2.921 123.641 120.500 0.366 0.000 2.255 43 R HA 0.188 4.397 4.340 -0.218 0.000 0.326 43 R C -0.595 175.806 176.300 0.168 0.000 0.986 43 R CA -0.429 55.802 56.100 0.218 0.000 0.847 43 R CB 0.537 30.910 30.300 0.121 0.000 1.111 43 R HN 0.801 nan 8.270 nan 0.000 0.452 44 N N 1.033 119.815 118.700 0.138 0.000 2.415 44 N HA -0.002 4.607 4.740 -0.218 0.000 0.176 44 N C -0.422 175.065 175.510 -0.039 0.000 1.042 44 N CA 0.652 53.710 53.050 0.013 0.000 0.902 44 N CB 0.445 39.009 38.487 0.128 0.000 0.986 44 N HN 0.472 nan 8.380 nan 0.000 0.447 45 T N 0.601 115.158 114.554 0.005 0.000 2.761 45 T HA 0.424 4.643 4.350 -0.218 0.000 0.296 45 T C 0.819 175.500 174.700 -0.032 0.000 0.934 45 T CA -0.630 61.469 62.100 -0.003 0.000 1.091 45 T CB 1.027 69.905 68.868 0.017 0.000 0.896 45 T HN 0.152 nan 8.240 nan 0.000 0.515 46 G N 2.498 111.279 108.800 -0.032 0.000 2.544 46 G HA2 0.507 4.336 3.960 -0.218 0.000 0.242 46 G HA3 0.507 4.336 3.960 -0.218 0.000 0.242 46 G C -0.435 174.438 174.900 -0.045 0.000 1.247 46 G CA -0.555 44.516 45.100 -0.048 0.000 0.840 46 G HN 0.763 nan 8.290 nan 0.000 0.578 47 I N 1.610 122.139 120.570 -0.069 0.000 2.410 47 I HA 0.293 4.332 4.170 -0.218 0.000 0.286 47 I C -0.383 175.715 176.117 -0.032 0.000 1.009 47 I CA -0.466 60.808 61.300 -0.043 0.000 1.111 47 I CB 1.825 39.798 38.000 -0.045 0.000 1.262 47 I HN 0.209 nan 8.210 nan 0.000 0.443 48 I N 5.652 126.226 120.570 0.007 0.000 2.336 48 I HA 0.371 4.410 4.170 -0.218 0.000 0.292 48 I C -0.574 175.576 176.117 0.054 0.000 0.991 48 I CA -0.424 60.906 61.300 0.051 0.000 1.227 48 I CB 1.457 39.525 38.000 0.114 0.000 1.366 48 I HN 0.505 nan 8.210 nan 0.000 0.466 49 C N 3.833 123.167 119.300 0.057 0.000 2.379 49 C HA 0.434 4.763 4.460 -0.218 0.000 0.323 49 C C 0.616 175.658 174.990 0.086 0.000 1.262 49 C CA -0.653 58.401 59.018 0.060 0.000 1.581 49 C CB 1.109 28.873 27.740 0.041 0.000 2.221 49 C HN 0.682 nan 8.230 nan 0.000 0.497 50 T N 4.693 119.306 114.554 0.098 0.000 2.884 50 T HA 0.314 4.533 4.350 -0.218 0.000 0.298 50 T C 0.280 175.044 174.700 0.106 0.000 0.998 50 T CA 0.034 62.207 62.100 0.120 0.000 1.124 50 T CB 0.120 69.065 68.868 0.127 0.000 0.931 50 T HN 0.364 nan 8.240 nan 0.000 0.531 51 I N 2.792 123.433 120.570 0.119 0.000 2.385 51 I HA 0.665 4.704 4.170 -0.218 0.000 0.294 51 I C 0.895 177.090 176.117 0.129 0.000 0.988 51 I CA -0.246 61.115 61.300 0.101 0.000 1.265 51 I CB 0.838 38.887 38.000 0.081 0.000 1.388 51 I HN 0.814 nan 8.210 nan 0.000 0.480 52 G N 5.777 114.642 108.800 0.109 0.000 2.731 52 G HA2 0.464 4.293 3.960 -0.218 0.000 0.309 52 G HA3 0.464 4.293 3.960 -0.218 0.000 0.309 52 G C -2.624 172.339 174.900 0.105 0.000 1.273 52 G CA -0.414 44.766 45.100 0.135 0.000 0.798 52 G HN 0.271 nan 8.290 nan 0.000 0.509 53 P HA -0.088 nan 4.420 nan 0.000 0.217 53 P C 1.990 179.309 177.300 0.032 0.000 1.151 53 P CA 2.536 65.671 63.100 0.059 0.000 0.849 53 P CB 0.140 31.853 31.700 0.022 0.000 0.787 54 A N -0.717 122.118 122.820 0.024 0.000 2.066 54 A HA -0.073 4.116 4.320 -0.218 0.000 0.218 54 A C 1.917 179.510 177.584 0.015 0.000 1.157 54 A CA 1.925 53.967 52.037 0.008 0.000 0.670 54 A CB -0.865 18.136 19.000 0.002 0.000 0.804 54 A HN 0.348 nan 8.150 nan 0.000 0.453 55 S N -2.417 113.301 115.700 0.029 0.000 2.847 55 S HA 0.226 4.565 4.470 -0.218 0.000 0.254 55 S C 1.212 175.828 174.600 0.027 0.000 1.039 55 S CA 0.166 58.384 58.200 0.030 0.000 1.113 55 S CB -0.095 63.128 63.200 0.038 0.000 1.092 55 S HN 0.458 nan 8.310 nan 0.000 0.620 56 R N 3.086 123.600 120.500 0.023 0.000 2.120 56 R HA 0.017 4.226 4.340 -0.218 0.000 0.234 56 R C 0.955 177.253 176.300 -0.004 0.000 1.123 56 R CA 1.265 57.367 56.100 0.003 0.000 0.975 56 R CB -0.367 29.933 30.300 -0.000 0.000 0.866 56 R HN 0.594 nan 8.270 nan 0.000 0.446 57 S N -0.984 114.719 115.700 0.004 0.000 2.573 57 S HA -0.010 4.328 4.470 -0.218 0.000 0.277 57 S C 1.392 175.996 174.600 0.007 0.000 1.346 57 S CA -0.484 57.717 58.200 0.003 0.000 1.034 57 S CB 1.606 64.809 63.200 0.005 0.000 0.879 57 S HN -0.014 nan 8.310 nan 0.000 0.528 58 V N 1.797 121.712 119.914 0.002 0.000 2.515 58 V HA -0.134 3.855 4.120 -0.218 0.000 0.250 58 V C 2.722 178.822 176.094 0.010 0.000 1.058 58 V CA 2.113 64.415 62.300 0.004 0.000 1.064 58 V CB -1.225 30.594 31.823 -0.007 0.000 0.675 58 V HN 1.047 nan 8.190 nan 0.000 0.461 59 E N 0.649 120.854 120.200 0.007 0.000 2.023 59 E HA -0.293 3.926 4.350 -0.218 0.000 0.196 59 E C 2.326 178.943 176.600 0.028 0.000 1.003 59 E CA 2.208 58.615 56.400 0.012 0.000 0.809 59 E CB -0.242 29.463 29.700 0.008 0.000 0.755 59 E HN 0.637 nan 8.360 nan 0.000 0.449 60 T N -0.400 114.170 114.554 0.027 0.000 3.055 60 T HA -0.040 4.178 4.350 -0.218 0.000 0.265 60 T C 1.920 176.648 174.700 0.047 0.000 1.111 60 T CA 0.178 62.299 62.100 0.035 0.000 1.118 60 T CB -0.006 68.877 68.868 0.025 0.000 0.909 60 T HN 0.033 nan 8.240 nan 0.000 0.501 61 L N 1.405 122.656 121.223 0.047 0.000 2.017 61 L HA 0.100 4.309 4.340 -0.218 0.000 0.208 61 L C 2.561 179.491 176.870 0.099 0.000 1.073 61 L CA 1.786 56.661 54.840 0.060 0.000 0.745 61 L CB -1.075 41.015 42.059 0.051 0.000 0.894 61 L HN 0.351 nan 8.230 nan 0.000 0.432 62 K N -0.668 119.805 120.400 0.122 0.000 2.044 62 K HA -0.206 3.982 4.320 -0.218 0.000 0.210 62 K C 1.872 178.609 176.600 0.227 0.000 1.049 62 K CA 1.453 57.883 56.287 0.239 0.000 0.927 62 K CB -0.098 32.497 32.500 0.159 0.000 0.713 62 K HN 0.267 nan 8.250 nan 0.000 0.443 63 E N 0.537 120.818 120.200 0.134 0.000 2.077 63 E HA -0.156 4.063 4.350 -0.218 0.000 0.193 63 E C 2.017 178.651 176.600 0.056 0.000 0.989 63 E CA 1.104 57.560 56.400 0.092 0.000 0.800 63 E CB -0.148 29.591 29.700 0.066 0.000 0.746 63 E HN 0.361 nan 8.360 nan 0.000 0.452 64 M N 0.078 119.710 119.600 0.053 0.000 2.108 64 M HA -0.148 4.201 4.480 -0.218 0.000 0.261 64 M C 2.474 178.776 176.300 0.003 0.000 1.066 64 M CA 1.245 56.563 55.300 0.029 0.000 1.107 64 M CB -0.555 32.065 32.600 0.033 0.000 1.356 64 M HN 0.090 nan 8.290 nan 0.000 0.406 65 I N -0.050 120.527 120.570 0.012 0.000 2.286 65 I HA -0.299 3.739 4.170 -0.218 0.000 0.248 65 I C 2.302 178.345 176.117 -0.123 0.000 1.115 65 I CA 1.289 62.556 61.300 -0.055 0.000 1.392 65 I CB -0.355 37.631 38.000 -0.023 0.000 1.065 65 I HN 0.308 nan 8.210 nan 0.000 0.418 66 K N 0.172 120.515 120.400 -0.095 0.000 2.211 66 K HA -0.047 4.142 4.320 -0.218 0.000 0.203 66 K C 2.066 178.626 176.600 -0.066 0.000 1.050 66 K CA 1.037 57.255 56.287 -0.115 0.000 0.945 66 K CB -0.008 32.465 32.500 -0.044 0.000 0.732 66 K HN 0.173 nan 8.250 nan 0.000 0.451 67 S N -0.743 114.936 115.700 -0.035 0.000 2.527 67 S HA 0.050 4.389 4.470 -0.218 0.000 0.222 67 S C 1.166 175.748 174.600 -0.030 0.000 0.985 67 S CA 0.814 59.002 58.200 -0.020 0.000 0.921 67 S CB 0.700 63.900 63.200 0.001 0.000 0.772 67 S HN 0.606 nan 8.310 nan 0.000 0.529 68 G N 1.062 109.830 108.800 -0.053 0.000 2.273 68 G HA2 -0.170 3.659 3.960 -0.218 0.000 0.162 68 G HA3 -0.170 3.659 3.960 -0.218 0.000 0.162 68 G C 0.078 174.927 174.900 -0.086 0.000 1.006 68 G CA -0.239 44.824 45.100 -0.062 0.000 0.704 68 G HN 0.395 nan 8.290 nan 0.000 0.487 69 M N 1.284 120.839 119.600 -0.076 0.000 2.269 69 M HA 0.323 4.672 4.480 -0.218 0.000 0.350 69 M C 0.913 177.116 176.300 -0.162 0.000 1.429 69 M CA 0.930 56.180 55.300 -0.085 0.000 1.063 69 M CB 0.079 32.654 32.600 -0.041 0.000 1.841 69 M HN 0.236 nan 8.290 nan 0.000 0.455 70 N N 2.714 121.274 118.700 -0.233 0.000 2.348 70 N HA 0.190 4.799 4.740 -0.218 0.000 0.183 70 N C -1.095 174.240 175.510 -0.292 0.000 1.094 70 N CA -0.206 52.547 53.050 -0.495 0.000 0.885 70 N CB 1.049 39.058 38.487 -0.797 0.000 1.065 70 N HN 0.404 nan 8.380 nan 0.000 0.472 71 V N 0.711 120.558 119.914 -0.111 0.000 2.733 71 V HA 0.663 4.652 4.120 -0.218 0.000 0.306 71 V C -1.089 175.019 176.094 0.023 0.000 1.084 71 V CA -1.226 61.071 62.300 -0.005 0.000 0.905 71 V CB 1.723 33.582 31.823 0.060 0.000 1.010 71 V HN 0.058 nan 8.190 nan 0.000 0.424 72 A N 4.526 127.363 122.820 0.029 0.000 2.249 72 A HA 0.753 4.942 4.320 -0.218 0.000 0.314 72 A C -0.053 177.563 177.584 0.053 0.000 1.290 72 A CA -0.502 51.562 52.037 0.045 0.000 0.893 72 A CB 0.459 19.485 19.000 0.042 0.000 1.165 72 A HN 0.854 nan 8.150 nan 0.000 0.530 73 R N 3.149 123.706 120.500 0.094 0.000 2.312 73 R HA 0.598 4.807 4.340 -0.218 0.000 0.311 73 R C -1.495 174.892 176.300 0.146 0.000 1.004 73 R CA -0.505 55.664 56.100 0.115 0.000 0.902 73 R CB 0.543 30.979 30.300 0.225 0.000 1.073 73 R HN 0.690 nan 8.270 nan 0.000 0.457 74 L N 4.223 125.543 121.223 0.161 0.000 2.295 74 L HA 0.321 4.530 4.340 -0.218 0.000 0.281 74 L C -0.087 176.954 176.870 0.284 0.000 1.018 74 L CA -0.945 54.045 54.840 0.251 0.000 0.841 74 L CB 1.250 43.508 42.059 0.332 0.000 1.218 74 L HN 0.546 nan 8.230 nan 0.000 0.424 75 N N 2.548 121.409 118.700 0.268 0.000 2.402 75 N HA 0.074 4.683 4.740 -0.218 0.000 0.259 75 N C 0.210 175.839 175.510 0.199 0.000 1.167 75 N CA 0.007 53.211 53.050 0.256 0.000 0.949 75 N CB 0.368 39.008 38.487 0.255 0.000 1.212 75 N HN 0.367 nan 8.380 nan 0.000 0.493 76 F N 0.955 120.890 119.950 -0.026 0.000 2.795 76 F HA 0.019 4.411 4.527 -0.225 0.000 0.303 76 F C 1.936 177.742 175.800 0.010 0.000 1.186 76 F CA 0.130 58.091 58.000 -0.066 0.000 1.415 76 F CB -0.234 38.702 39.000 -0.107 0.000 1.106 76 F HN 0.484 nan 8.300 nan 0.000 0.558 77 S N -1.777 113.953 115.700 0.050 0.000 2.634 77 S HA 0.153 4.492 4.470 -0.218 0.000 0.221 77 S C 0.157 174.538 174.600 -0.365 0.000 0.952 77 S CA -0.044 58.080 58.200 -0.126 0.000 0.930 77 S CB -0.389 62.707 63.200 -0.173 0.000 0.780 77 S HN 0.210 nan 8.310 nan 0.000 0.498 78 H N 0.137 119.262 119.070 0.092 0.000 3.012 78 H HA 0.581 5.005 4.556 -0.221 0.000 0.367 78 H C 0.439 175.777 175.328 0.018 0.000 1.211 78 H CA -0.089 55.975 56.048 0.025 0.000 1.139 78 H CB 1.223 30.987 29.762 0.002 0.000 1.838 78 H HN 0.451 nan 8.280 nan 0.000 0.550 79 G N 1.237 110.029 108.800 -0.013 0.000 2.728 79 G HA2 -0.142 3.687 3.960 -0.218 0.000 0.686 79 G HA3 -0.142 3.687 3.960 -0.218 0.000 0.686 79 G C 0.122 174.967 174.900 -0.092 0.000 1.337 79 G CA -0.211 44.739 45.100 -0.250 0.000 0.861 79 G HN 0.869 nan 8.290 nan 0.000 0.597 80 T N -1.290 113.179 114.554 -0.143 0.000 2.847 80 T HA 0.526 4.745 4.350 -0.218 0.000 0.279 80 T C 1.351 176.059 174.700 0.013 0.000 0.984 80 T CA 0.490 62.549 62.100 -0.068 0.000 0.988 80 T CB 1.201 70.026 68.868 -0.071 0.000 1.040 80 T HN 0.680 nan 8.240 nan 0.000 0.528 81 H N -0.654 118.317 119.070 -0.165 0.000 2.421 81 H HA -0.077 4.348 4.556 -0.219 0.000 0.298 81 H C 2.293 177.487 175.328 -0.223 0.000 1.087 81 H CA 1.309 57.092 56.048 -0.441 0.000 1.330 81 H CB 0.287 29.745 29.762 -0.508 0.000 1.388 81 H HN 0.763 nan 8.280 nan 0.000 0.526 82 E N 0.706 120.941 120.200 0.059 0.000 2.017 82 E HA -0.227 3.992 4.350 -0.218 0.000 0.193 82 E C 1.983 178.620 176.600 0.061 0.000 0.997 82 E CA 1.126 57.574 56.400 0.081 0.000 0.804 82 E CB -0.210 29.528 29.700 0.063 0.000 0.757 82 E HN 0.480 nan 8.360 nan 0.000 0.448 83 Y N 0.797 121.017 120.300 -0.133 0.000 2.069 83 Y HA -0.318 4.100 4.550 -0.221 0.000 0.278 83 Y C 2.188 177.948 175.900 -0.234 0.000 1.175 83 Y CA 2.593 60.559 58.100 -0.224 0.000 1.134 83 Y CB -0.456 37.783 38.460 -0.368 0.000 0.965 83 Y HN 0.257 nan 8.280 nan 0.000 0.498 84 H N -0.828 118.207 119.070 -0.059 0.000 2.457 84 H HA -0.030 4.396 4.556 -0.216 0.000 0.294 84 H C 2.185 177.587 175.328 0.123 0.000 1.064 84 H CA 0.830 56.840 56.048 -0.063 0.000 1.330 84 H CB -0.142 29.584 29.762 -0.059 0.000 1.395 84 H HN 0.488 nan 8.280 nan 0.000 0.541 85 A N 0.573 123.569 122.820 0.292 0.000 1.968 85 A HA -0.152 4.037 4.320 -0.218 0.000 0.217 85 A C 2.141 179.794 177.584 0.114 0.000 1.169 85 A CA 1.361 53.595 52.037 0.329 0.000 0.638 85 A CB -0.160 19.068 19.000 0.380 0.000 0.812 85 A HN 0.487 nan 8.150 nan 0.000 0.446 86 E N -0.596 119.609 120.200 0.008 0.000 2.107 86 E HA -0.124 4.095 4.350 -0.218 0.000 0.191 86 E C 1.849 178.399 176.600 -0.083 0.000 0.982 86 E CA 1.408 57.779 56.400 -0.048 0.000 0.809 86 E CB -0.050 29.595 29.700 -0.092 0.000 0.756 86 E HN 0.541 nan 8.360 nan 0.000 0.459 87 T N 1.365 115.824 114.554 -0.160 0.000 2.684 87 T HA -0.144 4.075 4.350 -0.218 0.000 0.267 87 T C 1.870 176.563 174.700 -0.011 0.000 1.036 87 T CA 1.284 63.308 62.100 -0.126 0.000 1.148 87 T CB -0.173 68.606 68.868 -0.149 0.000 0.863 87 T HN 0.194 nan 8.240 nan 0.000 0.436 88 I N 0.872 121.469 120.570 0.044 0.000 2.286 88 I HA -0.180 3.859 4.170 -0.218 0.000 0.248 88 I C 2.643 178.780 176.117 0.034 0.000 1.115 88 I CA 1.246 62.580 61.300 0.056 0.000 1.392 88 I CB -0.360 37.687 38.000 0.078 0.000 1.065 88 I HN 0.218 nan 8.210 nan 0.000 0.418 89 K N 1.164 121.580 120.400 0.026 0.000 2.057 89 K HA -0.197 3.992 4.320 -0.218 0.000 0.207 89 K C 1.854 178.463 176.600 0.014 0.000 1.049 89 K CA 1.657 57.956 56.287 0.019 0.000 0.931 89 K CB -0.017 32.493 32.500 0.016 0.000 0.714 89 K HN 0.294 nan 8.250 nan 0.000 0.440 90 N N 0.603 119.305 118.700 0.004 0.000 2.142 90 N HA -0.122 4.487 4.740 -0.218 0.000 0.186 90 N C 1.912 177.434 175.510 0.021 0.000 1.023 90 N CA 1.062 54.115 53.050 0.004 0.000 0.852 90 N CB -0.410 38.072 38.487 -0.009 0.000 0.998 90 N HN 0.004 nan 8.380 nan 0.000 0.424 91 V N 1.830 121.760 119.914 0.027 0.000 2.287 91 V HA -0.204 3.785 4.120 -0.218 0.000 0.248 91 V C 2.338 178.467 176.094 0.058 0.000 1.053 91 V CA 1.576 63.902 62.300 0.043 0.000 1.027 91 V CB -0.411 31.438 31.823 0.043 0.000 0.646 91 V HN 0.275 nan 8.190 nan 0.000 0.447 92 R N -0.588 119.944 120.500 0.053 0.000 2.115 92 R HA -0.118 4.091 4.340 -0.218 0.000 0.230 92 R C 2.385 178.726 176.300 0.069 0.000 1.111 92 R CA 1.741 57.882 56.100 0.068 0.000 0.976 92 R CB -0.568 29.764 30.300 0.054 0.000 0.870 92 R HN 0.491 nan 8.270 nan 0.000 0.445 93 T N 0.783 115.362 114.554 0.043 0.000 2.737 93 T HA -0.079 4.140 4.350 -0.218 0.000 0.265 93 T C 1.939 176.650 174.700 0.018 0.000 1.038 93 T CA 1.328 63.443 62.100 0.024 0.000 1.144 93 T CB -0.171 68.700 68.868 0.005 0.000 0.866 93 T HN 0.361 nan 8.240 nan 0.000 0.434 94 A N 1.368 124.208 122.820 0.033 0.000 1.883 94 A HA -0.153 4.036 4.320 -0.218 0.000 0.217 94 A C 2.544 180.196 177.584 0.112 0.000 1.186 94 A CA 2.275 54.337 52.037 0.041 0.000 0.624 94 A CB -1.357 17.694 19.000 0.085 0.000 0.822 94 A HN 0.481 nan 8.150 nan 0.000 0.444 95 T N 0.169 114.823 114.554 0.166 0.000 2.720 95 T HA -0.112 4.107 4.350 -0.218 0.000 0.268 95 T C 1.627 176.540 174.700 0.355 0.000 1.037 95 T CA 1.544 63.788 62.100 0.241 0.000 1.144 95 T CB -0.237 68.723 68.868 0.153 0.000 0.864 95 T HN 0.485 nan 8.240 nan 0.000 0.444 96 E N 1.464 121.814 120.200 0.251 0.000 2.358 96 E HA -0.008 4.211 4.350 -0.218 0.000 0.195 96 E C 2.463 179.133 176.600 0.116 0.000 1.010 96 E CA 0.633 57.181 56.400 0.247 0.000 0.856 96 E CB -0.412 29.365 29.700 0.129 0.000 0.795 96 E HN 0.662 nan 8.360 nan 0.000 0.504 97 S N -0.134 115.538 115.700 -0.047 0.000 2.469 97 S HA -0.089 4.250 4.470 -0.218 0.000 0.238 97 S C 1.397 175.815 174.600 -0.304 0.000 0.998 97 S CA 0.533 58.580 58.200 -0.254 0.000 0.957 97 S CB -0.407 62.515 63.200 -0.464 0.000 0.764 97 S HN 0.130 nan 8.310 nan 0.000 0.514 98 F N 1.053 121.099 119.950 0.159 0.000 2.695 98 F HA 0.598 4.994 4.527 -0.218 0.000 0.303 98 F C 2.249 178.215 175.800 0.278 0.000 1.091 98 F CA -0.364 57.743 58.000 0.179 0.000 1.300 98 F CB -0.366 38.726 39.000 0.153 0.000 1.071 98 F HN 0.257 nan 8.300 nan 0.000 0.578 99 A N -0.619 122.430 122.820 0.382 0.000 2.019 99 A HA -0.125 4.064 4.320 -0.218 0.000 0.219 99 A C 2.074 179.679 177.584 0.035 0.000 1.164 99 A CA 1.343 53.434 52.037 0.090 0.000 0.644 99 A CB -0.819 18.122 19.000 -0.097 0.000 0.805 99 A HN 0.169 nan 8.150 nan 0.000 0.449 100 S N 0.312 116.055 115.700 0.071 0.000 3.054 100 S HA 0.166 4.505 4.470 -0.218 0.000 0.243 100 S C -0.361 174.281 174.600 0.071 0.000 1.013 100 S CA 0.841 59.068 58.200 0.045 0.000 1.119 100 S CB -0.630 62.588 63.200 0.031 0.000 0.838 100 S HN 0.641 nan 8.310 nan 0.000 0.505 101 D N -0.871 119.588 120.400 0.098 0.000 2.365 101 D HA 0.115 4.624 4.640 -0.218 0.000 0.131 101 D C -2.737 173.656 176.300 0.155 0.000 1.072 101 D CA -0.804 53.263 54.000 0.110 0.000 1.280 101 D CB 0.409 41.273 40.800 0.107 0.000 2.399 101 D HN -0.201 nan 8.370 nan 0.000 0.669 102 P HA -0.018 nan 4.420 nan 0.000 0.222 102 P C 1.504 178.897 177.300 0.155 0.000 1.142 102 P CA 0.745 63.984 63.100 0.232 0.000 0.788 102 P CB 0.207 32.124 31.700 0.362 0.000 0.767 103 I N -2.354 118.265 120.570 0.082 0.000 2.761 103 I HA -0.119 3.920 4.170 -0.218 0.000 0.261 103 I C 1.440 177.567 176.117 0.016 0.000 1.198 103 I CA 1.015 62.317 61.300 0.003 0.000 1.482 103 I CB -0.055 37.931 38.000 -0.022 0.000 1.100 103 I HN -0.044 nan 8.210 nan 0.000 0.445 104 L N -1.189 120.086 121.223 0.087 0.000 2.609 104 L HA 0.117 4.326 4.340 -0.218 0.000 0.230 104 L C 0.448 177.369 176.870 0.085 0.000 1.087 104 L CA 0.109 54.984 54.840 0.058 0.000 0.874 104 L CB -0.292 41.840 42.059 0.121 0.000 1.114 104 L HN 0.036 nan 8.230 nan 0.000 0.488 105 Y N 1.953 122.301 120.300 0.081 0.000 2.511 105 Y HA 0.251 4.672 4.550 -0.214 0.000 0.332 105 Y C 0.245 176.189 175.900 0.074 0.000 1.177 105 Y CA -0.045 58.126 58.100 0.119 0.000 1.422 105 Y CB 0.270 38.818 38.460 0.147 0.000 1.271 105 Y HN -0.001 nan 8.280 nan 0.000 0.550 106 R N 6.888 127.020 120.500 -0.613 0.000 2.500 106 R HA 0.292 4.501 4.340 -0.218 0.000 0.299 106 R C -2.809 173.205 176.300 -0.476 0.000 1.038 106 R CA -1.989 53.891 56.100 -0.366 0.000 0.903 106 R CB 1.537 31.706 30.300 -0.219 0.000 1.177 106 R HN 0.487 nan 8.270 nan 0.000 0.455 107 P HA -0.022 nan 4.420 nan 0.000 0.264 107 P C -0.800 176.571 177.300 0.117 0.000 1.183 107 P CA -0.006 63.065 63.100 -0.048 0.000 0.763 107 P CB 0.701 32.446 31.700 0.074 0.000 0.807 108 V N 3.155 123.106 119.914 0.061 0.000 2.483 108 V HA 0.572 4.561 4.120 -0.218 0.000 0.297 108 V C 0.269 176.420 176.094 0.096 0.000 1.027 108 V CA -0.793 61.543 62.300 0.060 0.000 0.855 108 V CB 1.521 33.347 31.823 0.004 0.000 0.995 108 V HN 0.643 nan 8.190 nan 0.000 0.424 109 A N 4.809 127.703 122.820 0.124 0.000 2.286 109 A HA 0.812 5.001 4.320 -0.218 0.000 0.286 109 A C -0.407 177.198 177.584 0.035 0.000 1.097 109 A CA -0.405 51.686 52.037 0.090 0.000 0.821 109 A CB 1.053 20.125 19.000 0.120 0.000 1.076 109 A HN 0.697 nan 8.150 nan 0.000 0.490 110 V N 0.880 120.798 119.914 0.006 0.000 2.417 110 V HA 0.645 4.634 4.120 -0.218 0.000 0.291 110 V C 0.362 176.395 176.094 -0.101 0.000 1.024 110 V CA -0.127 62.160 62.300 -0.022 0.000 0.861 110 V CB 1.120 32.940 31.823 -0.006 0.000 0.985 110 V HN 1.173 nan 8.190 nan 0.000 0.436 111 A N 5.252 127.977 122.820 -0.158 0.000 2.343 111 A HA 0.813 5.002 4.320 -0.218 0.000 0.316 111 A C -0.939 176.453 177.584 -0.320 0.000 1.104 111 A CA -0.541 51.254 52.037 -0.403 0.000 0.768 111 A CB 1.260 19.800 19.000 -0.767 0.000 1.213 111 A HN 0.917 nan 8.150 nan 0.000 0.456 112 L N 2.740 123.749 121.223 -0.357 0.000 2.257 112 L HA 0.425 4.634 4.340 -0.218 0.000 0.290 112 L C -0.898 175.829 176.870 -0.238 0.000 1.044 112 L CA -0.488 54.197 54.840 -0.257 0.000 0.810 112 L CB 0.849 42.682 42.059 -0.377 0.000 1.193 112 L HN 0.715 nan 8.230 nan 0.000 0.425 113 D N 4.322 124.715 120.400 -0.011 0.000 2.392 113 D HA 0.150 4.659 4.640 -0.218 0.000 0.228 113 D C -0.089 176.284 176.300 0.122 0.000 1.074 113 D CA -0.217 53.854 54.000 0.117 0.000 0.838 113 D CB 1.435 42.391 40.800 0.260 0.000 1.067 113 D HN 0.619 nan 8.370 nan 0.000 0.511 114 T N 1.010 115.597 114.554 0.054 0.000 2.903 114 T HA 0.044 4.263 4.350 -0.218 0.000 0.314 114 T C 1.289 176.072 174.700 0.139 0.000 1.078 114 T CA -0.319 61.823 62.100 0.070 0.000 1.114 114 T CB 1.750 70.640 68.868 0.037 0.000 0.987 114 T HN 0.461 nan 8.240 nan 0.000 0.548 115 K N 2.053 122.548 120.400 0.158 0.000 2.025 115 K HA 0.140 4.329 4.320 -0.218 0.000 0.207 115 K C 1.288 177.995 176.600 0.179 0.000 1.049 115 K CA 1.084 57.456 56.287 0.141 0.000 0.933 115 K CB -1.084 31.485 32.500 0.114 0.000 0.714 115 K HN 1.162 nan 8.250 nan 0.000 0.438 116 G N 0.696 109.592 108.800 0.160 0.000 2.752 116 G HA2 -0.215 3.614 3.960 -0.218 0.000 0.234 116 G HA3 -0.215 3.614 3.960 -0.218 0.000 0.234 116 G C -2.484 172.478 174.900 0.104 0.000 1.367 116 G CA -0.168 45.052 45.100 0.199 0.000 0.879 116 G HN 0.293 nan 8.290 nan 0.000 0.563 117 P HA 0.234 nan 4.420 nan 0.000 0.237 117 P C -0.115 176.942 177.300 -0.404 0.000 1.788 117 P CA 0.251 63.239 63.100 -0.188 0.000 1.061 117 P CB -0.501 31.070 31.700 -0.215 0.000 1.967 118 E N 2.339 122.404 120.200 -0.225 0.000 2.214 118 E HA 0.544 4.763 4.350 -0.218 0.000 0.274 118 E C -0.518 175.979 176.600 -0.171 0.000 0.977 118 E CA -1.169 55.087 56.400 -0.239 0.000 0.827 118 E CB 1.311 31.001 29.700 -0.017 0.000 1.130 118 E HN 0.198 nan 8.360 nan 0.000 0.394 119 I N 1.962 122.425 120.570 -0.179 0.000 2.392 119 I HA 0.412 4.451 4.170 -0.218 0.000 0.295 119 I C 0.283 176.383 176.117 -0.028 0.000 0.985 119 I CA -0.693 60.534 61.300 -0.120 0.000 1.221 119 I CB 1.169 39.067 38.000 -0.169 0.000 1.366 119 I HN 0.394 nan 8.210 nan 0.000 0.467 120 R N 2.649 123.159 120.500 0.017 0.000 2.837 120 R HA 0.561 4.770 4.340 -0.218 0.000 0.271 120 R C -0.458 175.913 176.300 0.119 0.000 0.993 120 R CA -0.860 55.286 56.100 0.078 0.000 0.931 120 R CB 2.304 32.670 30.300 0.111 0.000 1.206 120 R HN 0.724 nan 8.270 nan 0.000 0.474 121 T N -1.546 113.101 114.554 0.156 0.000 2.770 121 T HA 0.484 4.703 4.350 -0.218 0.000 0.281 121 T C 0.808 175.723 174.700 0.359 0.000 0.981 121 T CA -0.448 61.788 62.100 0.225 0.000 0.955 121 T CB 1.283 70.251 68.868 0.167 0.000 1.060 121 T HN 0.606 nan 8.240 nan 0.000 0.531 122 G N -0.471 108.605 108.800 0.460 0.000 2.695 122 G HA2 0.588 4.417 3.960 -0.218 0.000 0.213 122 G HA3 0.588 4.417 3.960 -0.218 0.000 0.213 122 G C -0.620 174.358 174.900 0.129 0.000 1.406 122 G CA -1.213 44.067 45.100 0.300 0.000 1.049 122 G HN 0.795 nan 8.290 nan 0.000 0.573 123 L N 0.927 122.166 121.223 0.027 0.000 2.325 123 L HA 0.342 4.551 4.340 -0.218 0.000 0.279 123 L C 0.090 176.976 176.870 0.027 0.000 1.054 123 L CA -0.869 53.981 54.840 0.017 0.000 0.804 123 L CB 1.446 43.490 42.059 -0.026 0.000 1.200 123 L HN 0.221 nan 8.230 nan 0.000 0.436 124 I N 2.086 122.676 120.570 0.033 0.000 2.938 124 I HA 0.036 4.075 4.170 -0.218 0.000 0.285 124 I C 0.985 177.114 176.117 0.020 0.000 1.182 124 I CA 0.024 61.344 61.300 0.035 0.000 1.388 124 I CB 0.207 38.225 38.000 0.030 0.000 1.390 124 I HN 0.626 nan 8.210 nan 0.000 0.600 125 K N 2.207 122.623 120.400 0.026 0.000 2.274 125 K HA 0.047 4.236 4.320 -0.218 0.000 0.255 125 K C 0.565 177.169 176.600 0.006 0.000 1.005 125 K CA 0.090 56.388 56.287 0.018 0.000 0.864 125 K CB 0.089 32.605 32.500 0.026 0.000 1.013 125 K HN 0.876 nan 8.250 nan 0.000 0.519 126 G N -0.017 108.784 108.800 0.001 0.000 2.346 126 G HA2 0.200 4.029 3.960 -0.218 0.000 0.275 126 G HA3 0.200 4.029 3.960 -0.218 0.000 0.275 126 G C 0.114 175.014 174.900 -0.000 0.000 1.190 126 G CA 0.189 45.287 45.100 -0.004 0.000 1.015 126 G HN 0.362 nan 8.290 nan 0.000 0.441 127 S N 1.330 117.029 115.700 -0.001 0.000 4.622 127 S HA 0.341 4.680 4.470 -0.218 0.000 0.044 127 S C 0.666 175.266 174.600 0.000 0.000 0.860 127 S CA 0.810 59.011 58.200 0.001 0.000 0.888 127 S CB -1.099 62.104 63.200 0.005 0.000 0.453 127 S HN 2.637 nan 8.310 nan 0.000 0.795 128 G N 0.860 109.658 108.800 -0.003 0.000 2.782 128 G HA2 -0.216 3.613 3.960 -0.218 0.000 0.228 128 G HA3 -0.216 3.613 3.960 -0.218 0.000 0.228 128 G C 0.308 175.207 174.900 -0.001 0.000 1.372 128 G CA -0.002 45.096 45.100 -0.004 0.000 0.862 128 G HN 0.823 nan 8.290 nan 0.000 0.547 129 T N 1.128 115.680 114.554 -0.003 0.000 3.155 129 T HA 0.325 4.544 4.350 -0.218 0.000 0.264 129 T C 1.710 176.415 174.700 0.008 0.000 1.160 129 T CA 1.557 63.658 62.100 0.002 0.000 1.075 129 T CB -0.595 68.272 68.868 -0.002 0.000 0.921 129 T HN 1.966 nan 8.240 nan 0.000 0.533 130 A N 2.738 125.562 122.820 0.006 0.000 2.550 130 A HA -0.064 4.125 4.320 -0.218 0.000 0.273 130 A C 0.560 178.153 177.584 0.014 0.000 1.017 130 A CA 0.439 52.481 52.037 0.009 0.000 0.910 130 A CB -0.281 18.724 19.000 0.008 0.000 0.891 130 A HN 0.553 nan 8.150 nan 0.000 0.507 131 E N 1.360 121.570 120.200 0.016 0.000 2.418 131 E HA 0.270 4.489 4.350 -0.218 0.000 0.261 131 E C -0.148 176.465 176.600 0.021 0.000 1.070 131 E CA -0.341 56.072 56.400 0.022 0.000 0.931 131 E CB 0.666 30.380 29.700 0.023 0.000 0.954 131 E HN 0.415 nan 8.360 nan 0.000 0.439 132 V N 1.582 121.511 119.914 0.025 0.000 2.713 132 V HA 0.123 4.112 4.120 -0.218 0.000 0.307 132 V C 0.119 176.226 176.094 0.022 0.000 1.052 132 V CA -0.490 61.824 62.300 0.023 0.000 0.967 132 V CB 1.632 33.470 31.823 0.026 0.000 1.019 132 V HN 0.627 nan 8.190 nan 0.000 0.459 133 E N 2.386 122.597 120.200 0.018 0.000 2.146 133 E HA 0.420 4.639 4.350 -0.218 0.000 0.282 133 E C -1.673 174.936 176.600 0.015 0.000 0.989 133 E CA -0.701 55.709 56.400 0.017 0.000 0.799 133 E CB 1.260 30.969 29.700 0.014 0.000 1.088 133 E HN 0.324 nan 8.360 nan 0.000 0.397 134 L N 4.409 125.642 121.223 0.016 0.000 2.307 134 L HA 0.396 4.605 4.340 -0.218 0.000 0.284 134 L C -0.474 176.402 176.870 0.010 0.000 1.023 134 L CA -0.397 54.450 54.840 0.012 0.000 0.810 134 L CB 1.350 43.416 42.059 0.012 0.000 1.231 134 L HN 0.408 nan 8.230 nan 0.000 0.423 135 K N 2.139 122.543 120.400 0.007 0.000 2.207 135 K HA 0.407 4.596 4.320 -0.218 0.000 0.255 135 K C -0.521 176.080 176.600 0.003 0.000 0.941 135 K CA -0.832 55.459 56.287 0.006 0.000 0.825 135 K CB 1.456 33.960 32.500 0.006 0.000 1.119 135 K HN 0.324 nan 8.250 nan 0.000 0.430 136 K N 1.038 121.440 120.400 0.004 0.000 2.530 136 K HA -0.027 4.162 4.320 -0.218 0.000 0.280 136 K C 0.717 177.317 176.600 -0.001 0.000 1.004 136 K CA 1.601 57.889 56.287 0.001 0.000 1.071 136 K CB -0.081 32.421 32.500 0.004 0.000 0.876 136 K HN 0.734 nan 8.250 nan 0.000 0.487 137 G N 2.490 111.288 108.800 -0.005 0.000 2.729 137 G HA2 -0.321 3.508 3.960 -0.218 0.000 0.216 137 G HA3 -0.321 3.508 3.960 -0.218 0.000 0.216 137 G C 0.288 175.185 174.900 -0.005 0.000 1.252 137 G CA 0.044 45.141 45.100 -0.004 0.000 0.751 137 G HN 1.050 nan 8.290 nan 0.000 0.527 138 A N 0.711 123.529 122.820 -0.003 0.000 2.614 138 A HA 0.487 4.676 4.320 -0.218 0.000 0.231 138 A C 1.029 178.609 177.584 -0.005 0.000 1.076 138 A CA 2.157 54.193 52.037 -0.003 0.000 0.767 138 A CB -0.137 18.862 19.000 -0.001 0.000 1.012 138 A HN 2.206 nan 8.150 nan 0.000 0.512 139 T N -0.498 114.054 114.554 -0.004 0.000 2.859 139 T HA 0.579 4.798 4.350 -0.218 0.000 0.281 139 T C -0.679 174.019 174.700 -0.003 0.000 1.005 139 T CA -0.651 61.447 62.100 -0.004 0.000 1.025 139 T CB 1.056 69.925 68.868 0.001 0.000 0.977 139 T HN 1.120 nan 8.240 nan 0.000 0.458 140 L N 2.172 123.393 121.223 -0.004 0.000 2.386 140 L HA 0.697 4.906 4.340 -0.218 0.000 0.271 140 L C -0.537 176.337 176.870 0.006 0.000 0.993 140 L CA -0.731 54.108 54.840 -0.002 0.000 0.819 140 L CB 1.951 44.008 42.059 -0.004 0.000 1.294 140 L HN 0.939 nan 8.230 nan 0.000 0.414 141 K N 5.165 125.570 120.400 0.008 0.000 2.182 141 K HA 0.621 4.810 4.320 -0.218 0.000 0.262 141 K C -1.345 175.272 176.600 0.028 0.000 0.957 141 K CA -0.509 55.800 56.287 0.036 0.000 0.842 141 K CB 1.068 33.583 32.500 0.026 0.000 1.099 141 K HN 0.717 nan 8.250 nan 0.000 0.438 142 I N 3.745 124.345 120.570 0.051 0.000 2.354 142 I HA 0.219 4.258 4.170 -0.218 0.000 0.292 142 I C -0.444 175.718 176.117 0.074 0.000 0.989 142 I CA -0.556 60.766 61.300 0.037 0.000 1.188 142 I CB 2.033 40.033 38.000 -0.000 0.000 1.342 142 I HN 0.655 nan 8.210 nan 0.000 0.457 143 T N 6.302 120.900 114.554 0.074 0.000 2.912 143 T HA 0.412 4.631 4.350 -0.218 0.000 0.288 143 T C 0.409 175.151 174.700 0.071 0.000 1.030 143 T CA -0.580 61.593 62.100 0.121 0.000 1.020 143 T CB 2.345 71.311 68.868 0.162 0.000 1.056 143 T HN 0.244 nan 8.240 nan 0.000 0.480 144 L N 1.100 122.366 121.223 0.072 0.000 2.808 144 L HA 0.281 4.490 4.340 -0.218 0.000 0.246 144 L C 0.572 177.594 176.870 0.254 0.000 1.153 144 L CA 0.147 54.952 54.840 -0.058 0.000 0.956 144 L CB -0.526 41.478 42.059 -0.092 0.000 1.270 144 L HN 0.683 nan 8.230 nan 0.000 0.528 145 D N 0.735 121.372 120.400 0.394 0.000 2.359 145 D HA -0.011 4.498 4.640 -0.218 0.000 0.250 145 D C 1.110 177.684 176.300 0.457 0.000 1.264 145 D CA 0.139 54.370 54.000 0.386 0.000 0.911 145 D CB 0.591 41.607 40.800 0.359 0.000 1.056 145 D HN -0.043 nan 8.370 nan 0.000 0.499 146 N N 2.945 121.868 118.700 0.372 0.000 2.659 146 N HA -0.149 4.460 4.740 -0.218 0.000 0.194 146 N C 1.233 176.651 175.510 -0.153 0.000 1.140 146 N CA 0.655 53.757 53.050 0.087 0.000 0.936 146 N CB -0.002 38.543 38.487 0.097 0.000 0.970 146 N HN 0.505 nan 8.380 nan 0.000 0.449 147 A N -0.718 122.029 122.820 -0.121 0.000 2.021 147 A HA -0.007 4.182 4.320 -0.218 0.000 0.216 147 A C 1.172 178.490 177.584 -0.444 0.000 1.163 147 A CA 0.551 52.400 52.037 -0.313 0.000 0.676 147 A CB -0.287 18.464 19.000 -0.414 0.000 0.818 147 A HN 0.326 nan 8.150 nan 0.000 0.453 148 Y N -1.242 119.018 120.300 -0.068 0.000 2.468 148 Y HA 0.224 4.643 4.550 -0.219 0.000 0.268 148 Y C 1.970 177.749 175.900 -0.201 0.000 1.177 148 Y CA 0.108 58.175 58.100 -0.054 0.000 1.265 148 Y CB -0.119 38.386 38.460 0.076 0.000 1.103 148 Y HN 0.311 nan 8.280 nan 0.000 0.522 149 M N 0.351 119.667 119.600 -0.473 0.000 2.106 149 M HA -0.272 4.077 4.480 -0.218 0.000 0.259 149 M C 0.562 176.557 176.300 -0.507 0.000 1.068 149 M CA 2.115 56.788 55.300 -1.044 0.000 1.100 149 M CB 0.103 31.974 32.600 -1.215 0.000 1.351 149 M HN 0.256 nan 8.290 nan 0.000 0.404 150 E N -0.709 119.319 120.200 -0.288 0.000 2.685 150 E HA 0.110 4.329 4.350 -0.218 0.000 0.208 150 E C -0.249 176.310 176.600 -0.068 0.000 0.996 150 E CA -0.047 56.259 56.400 -0.156 0.000 1.054 150 E CB 0.520 30.128 29.700 -0.153 0.000 1.075 150 E HN 0.390 nan 8.360 nan 0.000 0.460 151 K N 0.552 120.943 120.400 -0.016 0.000 2.792 151 K HA 0.229 4.418 4.320 -0.218 0.000 0.207 151 K C -0.476 176.189 176.600 0.109 0.000 1.103 151 K CA -0.297 56.023 56.287 0.055 0.000 1.048 151 K CB 0.544 33.098 32.500 0.089 0.000 0.777 151 K HN 0.059 nan 8.250 nan 0.000 0.468 152 C N 3.085 122.440 119.300 0.091 0.000 2.657 152 C HA 0.098 4.427 4.460 -0.218 0.000 0.420 152 C C 0.561 175.593 174.990 0.069 0.000 1.323 152 C CA -0.008 59.071 59.018 0.102 0.000 1.894 152 C CB -0.476 27.331 27.740 0.111 0.000 2.681 152 C HN 0.667 nan 8.230 nan 0.000 0.613 153 D N 1.771 122.205 120.400 0.057 0.000 2.759 153 D HA 0.081 4.590 4.640 -0.218 0.000 0.321 153 D C 0.357 176.673 176.300 0.027 0.000 1.267 153 D CA -0.450 53.572 54.000 0.037 0.000 0.933 153 D CB 0.423 41.242 40.800 0.032 0.000 1.431 153 D HN 0.561 nan 8.370 nan 0.000 0.504 154 E N 0.190 120.401 120.200 0.019 0.000 2.472 154 E HA -0.102 4.117 4.350 -0.218 0.000 0.200 154 E C 0.193 176.796 176.600 0.004 0.000 1.046 154 E CA 0.859 57.267 56.400 0.013 0.000 0.871 154 E CB -0.471 29.236 29.700 0.011 0.000 0.806 154 E HN 0.487 nan 8.360 nan 0.000 0.533 155 N N -0.185 118.513 118.700 -0.004 0.000 2.508 155 N HA 0.160 4.769 4.740 -0.218 0.000 0.186 155 N C -0.206 175.281 175.510 -0.038 0.000 1.034 155 N CA 0.029 53.067 53.050 -0.020 0.000 0.885 155 N CB 0.499 38.969 38.487 -0.028 0.000 1.135 155 N HN -0.003 nan 8.380 nan 0.000 0.435 156 I N 1.072 121.613 120.570 -0.048 0.000 2.509 156 I HA 0.356 4.395 4.170 -0.218 0.000 0.293 156 I C -1.305 174.818 176.117 0.010 0.000 1.020 156 I CA -0.704 60.550 61.300 -0.077 0.000 1.088 156 I CB 2.125 39.972 38.000 -0.253 0.000 1.267 156 I HN -0.055 nan 8.210 nan 0.000 0.430 157 L N 6.281 127.532 121.223 0.046 0.000 2.404 157 L HA 0.545 4.753 4.340 -0.218 0.000 0.272 157 L C -1.521 175.463 176.870 0.189 0.000 0.980 157 L CA -0.260 54.650 54.840 0.116 0.000 0.836 157 L CB 1.283 43.388 42.059 0.077 0.000 1.238 157 L HN 0.717 nan 8.230 nan 0.000 0.408 158 W N 6.605 127.938 121.300 0.055 0.000 2.381 158 W HA 0.716 5.244 4.660 -0.220 0.000 0.329 158 W C -1.522 175.037 176.519 0.067 0.000 1.157 158 W CA -0.467 56.923 57.345 0.075 0.000 1.240 158 W CB 0.955 30.480 29.460 0.107 0.000 1.199 158 W HN 0.458 nan 8.180 nan 0.000 0.579 159 L N 4.480 125.275 121.223 -0.713 0.000 2.350 159 L HA 0.281 4.490 4.340 -0.218 0.000 0.260 159 L C 0.403 176.338 176.870 -1.558 0.000 1.015 159 L CA -0.900 53.500 54.840 -0.733 0.000 0.821 159 L CB 2.201 44.065 42.059 -0.325 0.000 1.370 159 L HN 0.560 nan 8.230 nan 0.000 0.416 160 D N -1.175 118.720 120.400 -0.841 0.000 2.350 160 D HA -0.109 4.399 4.640 -0.218 0.000 0.213 160 D C 0.289 176.478 176.300 -0.184 0.000 1.031 160 D CA 0.218 53.892 54.000 -0.542 0.000 0.861 160 D CB 0.012 40.800 40.800 -0.020 0.000 0.926 160 D HN 0.277 nan 8.370 nan 0.000 0.520 161 Y N 2.570 122.688 120.300 -0.304 0.000 2.627 161 Y HA 0.221 4.642 4.550 -0.215 0.000 0.347 161 Y C 0.874 176.660 175.900 -0.189 0.000 1.099 161 Y CA -1.280 56.706 58.100 -0.190 0.000 1.408 161 Y CB 0.361 38.728 38.460 -0.156 0.000 1.247 161 Y HN -0.275 nan 8.280 nan 0.000 0.506 162 K N 2.992 123.248 120.400 -0.239 0.000 2.589 162 K HA -0.141 4.048 4.320 -0.218 0.000 0.195 162 K C 0.288 176.649 176.600 -0.398 0.000 1.040 162 K CA 0.752 56.878 56.287 -0.269 0.000 0.950 162 K CB -0.012 32.412 32.500 -0.126 0.000 0.781 162 K HN 0.728 nan 8.250 nan 0.000 0.486 163 N N 0.355 118.574 118.700 -0.802 0.000 2.200 163 N HA 0.117 4.726 4.740 -0.218 0.000 0.224 163 N C 1.268 176.268 175.510 -0.849 0.000 1.179 163 N CA -0.111 52.484 53.050 -0.757 0.000 0.877 163 N CB 0.441 38.540 38.487 -0.647 0.000 1.072 163 N HN 0.071 nan 8.380 nan 0.000 0.519 164 I N 0.503 120.575 120.570 -0.829 0.000 2.194 164 I HA -0.371 3.668 4.170 -0.218 0.000 0.246 164 I C 1.792 177.801 176.117 -0.180 0.000 1.093 164 I CA 1.448 62.556 61.300 -0.320 0.000 1.355 164 I CB 0.034 37.974 38.000 -0.100 0.000 1.046 164 I HN 0.254 nan 8.210 nan 0.000 0.413 165 C N 1.471 120.653 119.300 -0.197 0.000 2.419 165 C HA -0.086 4.243 4.460 -0.218 0.000 0.281 165 C C 2.482 177.396 174.990 -0.127 0.000 1.336 165 C CA 0.562 59.490 59.018 -0.149 0.000 1.770 165 C CB -1.124 26.527 27.740 -0.147 0.000 1.929 165 C HN 0.513 nan 8.230 nan 0.000 0.509 166 K N 1.427 121.743 120.400 -0.140 0.000 2.305 166 K HA 0.045 4.233 4.320 -0.218 0.000 0.199 166 K C 1.602 178.166 176.600 -0.061 0.000 1.047 166 K CA 1.079 57.307 56.287 -0.098 0.000 0.976 166 K CB -0.808 31.629 32.500 -0.104 0.000 0.765 166 K HN 0.581 nan 8.250 nan 0.000 0.474 167 V N -2.107 117.780 119.914 -0.044 0.000 3.621 167 V HA 0.230 4.219 4.120 -0.218 0.000 0.285 167 V C 0.812 176.913 176.094 0.013 0.000 1.346 167 V CA -0.444 61.864 62.300 0.014 0.000 1.104 167 V CB 0.159 32.039 31.823 0.097 0.000 0.913 167 V HN -0.166 nan 8.190 nan 0.000 0.432 168 V N 1.199 121.104 119.914 -0.014 0.000 2.769 168 V HA 0.637 4.626 4.120 -0.218 0.000 0.312 168 V C -0.309 175.761 176.094 -0.039 0.000 1.058 168 V CA -0.376 61.912 62.300 -0.019 0.000 0.952 168 V CB 2.085 33.892 31.823 -0.027 0.000 1.019 168 V HN 0.446 nan 8.190 nan 0.000 0.445 169 E N 1.409 121.588 120.200 -0.034 0.000 2.339 169 E HA 0.435 4.654 4.350 -0.218 0.000 0.262 169 E C -1.077 175.495 176.600 -0.047 0.000 0.934 169 E CA -0.815 55.561 56.400 -0.041 0.000 0.802 169 E CB 2.089 31.772 29.700 -0.028 0.000 1.275 169 E HN 0.314 nan 8.360 nan 0.000 0.427 170 V N 1.600 121.484 119.914 -0.051 0.000 2.416 170 V HA 0.310 4.299 4.120 -0.218 0.000 0.267 170 V C 1.268 177.339 176.094 -0.037 0.000 1.007 170 V CA 1.587 63.856 62.300 -0.052 0.000 1.102 170 V CB -0.395 31.398 31.823 -0.050 0.000 1.035 170 V HN 0.986 nan 8.190 nan 0.000 0.473 171 G N 3.210 111.987 108.800 -0.038 0.000 2.296 171 G HA2 -0.185 3.644 3.960 -0.218 0.000 0.188 171 G HA3 -0.185 3.644 3.960 -0.218 0.000 0.188 171 G C 0.407 175.292 174.900 -0.025 0.000 1.000 171 G CA 0.033 45.116 45.100 -0.028 0.000 0.672 171 G HN 0.640 nan 8.290 nan 0.000 0.483 172 S N 0.087 115.771 115.700 -0.027 0.000 2.592 172 S HA 0.503 4.842 4.470 -0.218 0.000 0.256 172 S C 0.301 174.880 174.600 -0.035 0.000 1.369 172 S CA 0.454 58.644 58.200 -0.016 0.000 0.984 172 S CB 0.952 64.143 63.200 -0.015 0.000 0.919 172 S HN 0.419 nan 8.310 nan 0.000 0.576 173 K N 0.715 121.100 120.400 -0.024 0.000 2.324 173 K HA 0.615 4.804 4.320 -0.218 0.000 0.253 173 K C -1.182 175.346 176.600 -0.121 0.000 0.932 173 K CA -0.107 56.117 56.287 -0.104 0.000 0.799 173 K CB 1.052 33.524 32.500 -0.048 0.000 1.154 173 K HN 0.418 nan 8.250 nan 0.000 0.425 174 I N 4.076 124.492 120.570 -0.257 0.000 2.466 174 I HA 0.335 4.373 4.170 -0.218 0.000 0.289 174 I C -1.061 174.858 176.117 -0.329 0.000 1.026 174 I CA -0.949 60.255 61.300 -0.162 0.000 1.078 174 I CB 1.213 39.160 38.000 -0.088 0.000 1.249 174 I HN 0.514 nan 8.210 nan 0.000 0.429 175 Y N 4.974 125.281 120.300 0.011 0.000 2.387 175 Y HA 0.634 5.054 4.550 -0.216 0.000 0.336 175 Y C -0.081 175.831 175.900 0.020 0.000 1.067 175 Y CA -0.834 57.276 58.100 0.017 0.000 1.114 175 Y CB 1.997 40.468 38.460 0.019 0.000 1.208 175 Y HN 0.139 nan 8.280 nan 0.000 0.458 176 V N 1.964 121.969 119.914 0.153 0.000 2.656 176 V HA 0.317 4.306 4.120 -0.218 0.000 0.307 176 V C -0.848 175.313 176.094 0.112 0.000 1.051 176 V CA -1.187 61.178 62.300 0.108 0.000 0.893 176 V CB 1.656 33.519 31.823 0.066 0.000 0.999 176 V HN 0.851 nan 8.190 nan 0.000 0.426 177 D N 3.457 123.916 120.400 0.100 0.000 3.437 177 D HA -0.188 4.321 4.640 -0.218 0.000 0.243 177 D C 0.368 176.721 176.300 0.088 0.000 1.104 177 D CA 1.364 55.418 54.000 0.090 0.000 1.009 177 D CB -1.031 39.816 40.800 0.078 0.000 0.937 177 D HN 1.070 nan 8.370 nan 0.000 0.417 178 D N 0.884 121.335 120.400 0.085 0.000 2.945 178 D HA -0.180 4.329 4.640 -0.218 0.000 0.225 178 D C 1.081 177.416 176.300 0.059 0.000 1.158 178 D CA 2.720 56.759 54.000 0.066 0.000 0.805 178 D CB -1.102 39.732 40.800 0.056 0.000 1.098 178 D HN 1.455 nan 8.370 nan 0.000 0.426 179 G N -1.585 107.274 108.800 0.099 0.000 2.153 179 G HA2 -0.354 3.475 3.960 -0.218 0.000 0.252 179 G HA3 -0.354 3.475 3.960 -0.218 0.000 0.252 179 G C 1.033 176.040 174.900 0.179 0.000 0.994 179 G CA 0.565 45.743 45.100 0.130 0.000 0.698 179 G HN 0.534 nan 8.290 nan 0.000 0.521 180 L N -0.424 120.879 121.223 0.133 0.000 2.068 180 L HA 0.201 4.410 4.340 -0.218 0.000 0.204 180 L C 1.551 178.493 176.870 0.120 0.000 1.076 180 L CA 0.501 55.407 54.840 0.110 0.000 0.753 180 L CB -0.331 41.772 42.059 0.075 0.000 0.910 180 L HN 0.168 nan 8.230 nan 0.000 0.439 181 I N -0.210 120.425 120.570 0.108 0.000 2.519 181 I HA 0.107 4.146 4.170 -0.218 0.000 0.287 181 I C 0.345 176.489 176.117 0.044 0.000 1.047 181 I CA 0.399 61.739 61.300 0.066 0.000 1.381 181 I CB 1.060 39.087 38.000 0.044 0.000 1.417 181 I HN -0.077 nan 8.210 nan 0.000 0.540 182 S N 6.529 122.208 115.700 -0.036 0.000 2.594 182 S HA 0.798 5.137 4.470 -0.218 0.000 0.296 182 S C -0.846 173.637 174.600 -0.195 0.000 1.124 182 S CA -0.595 57.478 58.200 -0.211 0.000 1.011 182 S CB 0.747 63.863 63.200 -0.140 0.000 1.016 182 S HN 0.429 nan 8.310 nan 0.000 0.485 183 L N 3.611 124.670 121.223 -0.274 0.000 2.370 183 L HA 0.642 4.851 4.340 -0.218 0.000 0.266 183 L C -0.436 176.325 176.870 -0.182 0.000 1.002 183 L CA -0.738 53.999 54.840 -0.172 0.000 0.818 183 L CB 2.218 44.204 42.059 -0.122 0.000 1.325 183 L HN 0.584 nan 8.230 nan 0.000 0.418 184 Q N 1.376 121.107 119.800 -0.115 0.000 2.321 184 Q HA 0.442 4.651 4.340 -0.218 0.000 0.270 184 Q C -1.440 174.519 176.000 -0.069 0.000 1.032 184 Q CA -0.713 55.035 55.803 -0.092 0.000 0.784 184 Q CB 2.628 31.325 28.738 -0.070 0.000 1.264 184 Q HN 0.475 nan 8.270 nan 0.000 0.448 185 V N 5.411 125.285 119.914 -0.067 0.000 2.450 185 V HA -0.001 3.988 4.120 -0.218 0.000 0.281 185 V C 0.791 176.850 176.094 -0.058 0.000 1.019 185 V CA 0.285 62.546 62.300 -0.066 0.000 1.062 185 V CB 0.691 32.471 31.823 -0.072 0.000 0.979 185 V HN 0.777 nan 8.190 nan 0.000 0.477 186 K N 2.962 123.329 120.400 -0.055 0.000 2.244 186 K HA 0.226 4.415 4.320 -0.218 0.000 0.200 186 K C 0.401 176.968 176.600 -0.055 0.000 1.052 186 K CA 0.747 57.007 56.287 -0.045 0.000 0.980 186 K CB 0.392 32.874 32.500 -0.030 0.000 0.838 186 K HN 0.718 nan 8.250 nan 0.000 0.481 187 Q N 0.311 120.063 119.800 -0.081 0.000 2.289 187 Q HA 0.290 4.498 4.340 -0.218 0.000 0.270 187 Q C -1.105 174.765 176.000 -0.217 0.000 1.038 187 Q CA -0.473 55.261 55.803 -0.115 0.000 0.812 187 Q CB 3.021 31.711 28.738 -0.079 0.000 1.300 187 Q HN -0.148 nan 8.270 nan 0.000 0.427 188 K N 1.650 121.912 120.400 -0.230 0.000 2.263 188 K HA 0.586 4.775 4.320 -0.218 0.000 0.272 188 K C -0.441 175.901 176.600 -0.429 0.000 1.033 188 K CA -0.194 55.908 56.287 -0.308 0.000 0.884 188 K CB 0.973 33.357 32.500 -0.192 0.000 1.107 188 K HN 0.789 nan 8.250 nan 0.000 0.460 189 G N 1.802 110.124 108.800 -0.795 0.000 2.671 189 G HA2 0.451 4.280 3.960 -0.218 0.000 0.275 189 G HA3 0.451 4.280 3.960 -0.218 0.000 0.275 189 G C 0.540 175.259 174.900 -0.301 0.000 1.368 189 G CA -0.028 44.581 45.100 -0.819 0.000 1.044 189 G HN 0.662 nan 8.290 nan 0.000 0.543 190 A N -0.312 122.507 122.820 -0.000 0.000 1.840 190 A HA 0.096 4.285 4.320 -0.218 0.000 0.214 190 A C 1.549 179.165 177.584 0.054 0.000 1.198 190 A CA 2.178 54.241 52.037 0.044 0.000 0.608 190 A CB -0.262 18.800 19.000 0.103 0.000 0.839 190 A HN 0.570 nan 8.150 nan 0.000 0.443 191 D N -1.792 118.727 120.400 0.198 0.000 2.538 191 D HA 0.359 4.868 4.640 -0.218 0.000 0.231 191 D C -0.140 176.316 176.300 0.260 0.000 1.229 191 D CA -0.422 53.671 54.000 0.155 0.000 0.828 191 D CB -0.315 40.564 40.800 0.132 0.000 1.035 191 D HN 0.391 nan 8.370 nan 0.000 0.495 192 F N -1.183 118.745 119.950 -0.038 0.000 2.745 192 F HA 0.741 5.137 4.527 -0.219 0.000 0.316 192 F C -2.266 173.507 175.800 -0.045 0.000 1.155 192 F CA -1.622 56.354 58.000 -0.040 0.000 0.937 192 F CB 1.002 39.986 39.000 -0.027 0.000 1.361 192 F HN -0.223 nan 8.300 nan 0.000 0.472 193 L N 1.431 122.574 121.223 -0.134 0.000 2.434 193 L HA 0.758 4.967 4.340 -0.218 0.000 0.260 193 L C -1.448 175.395 176.870 -0.046 0.000 0.983 193 L CA -1.266 53.443 54.840 -0.220 0.000 0.820 193 L CB 2.440 44.425 42.059 -0.124 0.000 1.361 193 L HN 0.597 nan 8.230 nan 0.000 0.410 194 V N 0.621 120.489 119.914 -0.076 0.000 2.349 194 V HA 0.481 4.470 4.120 -0.218 0.000 0.284 194 V C 0.159 176.238 176.094 -0.025 0.000 1.014 194 V CA -0.412 61.893 62.300 0.009 0.000 0.826 194 V CB 1.579 33.426 31.823 0.040 0.000 1.009 194 V HN 0.891 nan 8.190 nan 0.000 0.431 195 T N 1.542 116.085 114.554 -0.018 0.000 2.948 195 T HA 0.701 4.920 4.350 -0.218 0.000 0.285 195 T C -0.626 174.059 174.700 -0.025 0.000 1.019 195 T CA -0.639 61.442 62.100 -0.033 0.000 1.013 195 T CB 2.467 71.309 68.868 -0.043 0.000 1.117 195 T HN 0.643 nan 8.240 nan 0.000 0.533 196 E N 0.828 121.008 120.200 -0.033 0.000 2.238 196 E HA 0.512 4.731 4.350 -0.218 0.000 0.267 196 E C -1.167 175.411 176.600 -0.037 0.000 0.887 196 E CA -0.976 55.407 56.400 -0.027 0.000 0.769 196 E CB 2.182 31.867 29.700 -0.024 0.000 1.187 196 E HN 0.560 nan 8.360 nan 0.000 0.416 197 V N 5.159 125.056 119.914 -0.028 0.000 2.470 197 V HA -0.001 3.988 4.120 -0.218 0.000 0.276 197 V C 1.084 177.160 176.094 -0.031 0.000 1.040 197 V CA 0.032 62.312 62.300 -0.032 0.000 1.008 197 V CB 0.976 32.788 31.823 -0.017 0.000 0.990 197 V HN 0.744 nan 8.190 nan 0.000 0.477 198 E N 4.218 124.390 120.200 -0.047 0.000 2.013 198 E HA -0.014 4.205 4.350 -0.218 0.000 0.194 198 E C 0.272 176.865 176.600 -0.011 0.000 0.973 198 E CA 0.987 57.367 56.400 -0.033 0.000 0.842 198 E CB -0.016 29.652 29.700 -0.054 0.000 0.801 198 E HN 0.893 nan 8.360 nan 0.000 0.476 199 N N 0.131 118.829 118.700 -0.003 0.000 2.314 199 N HA 0.466 5.075 4.740 -0.218 0.000 0.294 199 N C -0.009 175.510 175.510 0.015 0.000 1.029 199 N CA -0.377 52.681 53.050 0.015 0.000 0.845 199 N CB 1.939 40.446 38.487 0.034 0.000 1.321 199 N HN 0.090 nan 8.380 nan 0.000 0.481 200 G N -0.395 108.414 108.800 0.015 0.000 2.641 200 G HA2 0.813 4.642 3.960 -0.218 0.000 0.239 200 G HA3 0.813 4.642 3.960 -0.218 0.000 0.239 200 G C -0.112 174.804 174.900 0.026 0.000 1.402 200 G CA -0.341 44.769 45.100 0.017 0.000 1.046 200 G HN 0.881 nan 8.290 nan 0.000 0.565 201 G N -2.120 106.694 108.800 0.025 0.000 2.345 201 G HA2 0.416 4.245 3.960 -0.218 0.000 0.285 201 G HA3 0.416 4.245 3.960 -0.218 0.000 0.285 201 G C -0.944 173.972 174.900 0.027 0.000 1.297 201 G CA -0.059 45.058 45.100 0.028 0.000 0.875 201 G HN 0.936 nan 8.290 nan 0.000 0.506 202 S N -0.553 115.164 115.700 0.029 0.000 2.554 202 S HA 0.648 4.987 4.470 -0.218 0.000 0.278 202 S C -0.300 174.320 174.600 0.035 0.000 1.242 202 S CA -0.346 57.871 58.200 0.029 0.000 1.051 202 S CB 1.325 64.541 63.200 0.026 0.000 0.986 202 S HN 0.994 nan 8.310 nan 0.000 0.502 203 L N 3.077 124.321 121.223 0.036 0.000 2.349 203 L HA 0.784 4.993 4.340 -0.218 0.000 0.278 203 L C 0.398 177.294 176.870 0.043 0.000 0.996 203 L CA -0.198 54.668 54.840 0.044 0.000 0.825 203 L CB 0.837 42.924 42.059 0.046 0.000 1.243 203 L HN 0.738 nan 8.230 nan 0.000 0.412 204 G N 2.620 111.447 108.800 0.045 0.000 2.714 204 G HA2 0.454 4.282 3.960 -0.218 0.000 0.197 204 G HA3 0.454 4.282 3.960 -0.218 0.000 0.197 204 G C -0.652 174.278 174.900 0.051 0.000 1.449 204 G CA -0.539 44.585 45.100 0.040 0.000 1.065 204 G HN 0.599 nan 8.290 nan 0.000 0.575 205 S N -0.707 115.021 115.700 0.047 0.000 2.687 205 S HA 0.381 4.720 4.470 -0.218 0.000 0.283 205 S C -0.130 174.518 174.600 0.081 0.000 1.170 205 S CA -0.616 57.620 58.200 0.060 0.000 1.008 205 S CB 1.172 64.395 63.200 0.039 0.000 1.026 205 S HN 0.503 nan 8.310 nan 0.000 0.541 206 K N 0.582 121.047 120.400 0.108 0.000 3.602 206 K HA -0.177 4.012 4.320 -0.218 0.000 0.274 206 K C -0.637 176.044 176.600 0.134 0.000 0.864 206 K CA 0.568 56.937 56.287 0.137 0.000 0.682 206 K CB -0.913 31.671 32.500 0.139 0.000 1.576 206 K HN 0.242 nan 8.250 nan 0.000 0.447 207 K N 0.354 120.826 120.400 0.119 0.000 2.118 207 K HA 0.244 4.433 4.320 -0.218 0.000 0.264 207 K C 0.845 177.506 176.600 0.102 0.000 1.000 207 K CA -0.220 56.132 56.287 0.108 0.000 0.929 207 K CB 1.176 33.732 32.500 0.092 0.000 1.021 207 K HN 0.354 nan 8.250 nan 0.000 0.463 208 G N 0.427 109.286 108.800 0.099 0.000 2.442 208 G HA2 0.359 4.188 3.960 -0.218 0.000 0.249 208 G HA3 0.359 4.188 3.960 -0.218 0.000 0.249 208 G C -0.632 174.312 174.900 0.074 0.000 1.263 208 G CA -0.389 44.761 45.100 0.083 0.000 0.846 208 G HN 0.230 nan 8.290 nan 0.000 0.555 209 V N 2.467 122.408 119.914 0.046 0.000 2.540 209 V HA 0.378 4.367 4.120 -0.218 0.000 0.302 209 V C -0.438 175.670 176.094 0.024 0.000 1.035 209 V CA -0.995 61.332 62.300 0.044 0.000 0.873 209 V CB 1.981 33.816 31.823 0.020 0.000 0.992 209 V HN 0.793 nan 8.190 nan 0.000 0.428 210 N N 3.564 122.312 118.700 0.080 0.000 2.269 210 N HA 0.725 5.334 4.740 -0.218 0.000 0.304 210 N C -1.171 174.406 175.510 0.112 0.000 1.072 210 N CA -0.580 52.513 53.050 0.072 0.000 0.802 210 N CB 2.198 40.744 38.487 0.098 0.000 1.348 210 N HN 0.568 nan 8.380 nan 0.000 0.484 211 L N 2.473 123.729 121.223 0.055 0.000 2.445 211 L HA 0.464 4.673 4.340 -0.218 0.000 0.252 211 L C -2.426 174.492 176.870 0.080 0.000 1.105 211 L CA -1.651 53.233 54.840 0.074 0.000 0.943 211 L CB 0.906 42.985 42.059 0.034 0.000 1.277 211 L HN 0.268 nan 8.230 nan 0.000 0.465 212 P HA 0.226 nan 4.420 nan 0.000 0.271 212 P C 0.948 178.306 177.300 0.095 0.000 1.226 212 P CA 0.500 63.663 63.100 0.105 0.000 0.765 212 P CB 1.356 33.126 31.700 0.117 0.000 0.835 213 G N 2.271 111.116 108.800 0.075 0.000 2.349 213 G HA2 -0.160 3.669 3.960 -0.218 0.000 0.213 213 G HA3 -0.160 3.669 3.960 -0.218 0.000 0.213 213 G C 0.388 175.309 174.900 0.034 0.000 1.044 213 G CA -0.031 45.103 45.100 0.056 0.000 0.633 213 G HN 0.833 nan 8.290 nan 0.000 0.506 214 A N 0.549 123.391 122.820 0.037 0.000 2.322 214 A HA 0.825 5.014 4.320 -0.218 0.000 0.269 214 A C 0.655 178.252 177.584 0.021 0.000 1.094 214 A CA 1.015 53.070 52.037 0.031 0.000 0.807 214 A CB 0.898 19.925 19.000 0.045 0.000 1.047 214 A HN 2.063 nan 8.150 nan 0.000 0.487 215 A N 2.330 125.163 122.820 0.021 0.000 2.621 215 A HA 0.513 4.702 4.320 -0.218 0.000 0.329 215 A C -0.030 177.568 177.584 0.023 0.000 1.458 215 A CA -0.414 51.630 52.037 0.012 0.000 1.052 215 A CB -0.546 18.459 19.000 0.008 0.000 1.142 215 A HN 0.918 nan 8.150 nan 0.000 0.523 216 V N 3.394 123.296 119.914 -0.020 0.000 2.458 216 V HA -0.056 3.933 4.120 -0.218 0.000 0.287 216 V C 0.903 176.980 176.094 -0.028 0.000 1.009 216 V CA 0.961 63.215 62.300 -0.075 0.000 1.091 216 V CB 0.024 31.684 31.823 -0.272 0.000 0.960 216 V HN 0.985 nan 8.190 nan 0.000 0.476 217 D N 3.719 124.176 120.400 0.095 0.000 2.323 217 D HA 0.070 4.579 4.640 -0.218 0.000 0.239 217 D C 0.311 176.649 176.300 0.063 0.000 1.129 217 D CA -0.060 53.988 54.000 0.081 0.000 0.865 217 D CB -0.110 40.753 40.800 0.104 0.000 0.913 217 D HN 0.487 nan 8.370 nan 0.000 0.517 218 L N 1.198 122.414 121.223 -0.011 0.000 2.439 218 L HA 0.299 4.508 4.340 -0.218 0.000 0.269 218 L C -1.623 175.232 176.870 -0.026 0.000 1.179 218 L CA -1.838 52.987 54.840 -0.025 0.000 0.828 218 L CB 0.256 42.227 42.059 -0.147 0.000 1.106 218 L HN 0.015 nan 8.230 nan 0.000 0.467 219 P HA 0.089 nan 4.420 nan 0.000 0.275 219 P C -0.057 177.250 177.300 0.011 0.000 1.228 219 P CA -0.407 62.699 63.100 0.011 0.000 0.786 219 P CB 1.402 33.116 31.700 0.024 0.000 0.927 220 A N 3.010 125.846 122.820 0.026 0.000 1.969 220 A HA 0.002 4.191 4.320 -0.218 0.000 0.218 220 A C 1.045 178.662 177.584 0.056 0.000 1.169 220 A CA 1.281 53.349 52.037 0.051 0.000 0.635 220 A CB -0.496 18.537 19.000 0.054 0.000 0.810 220 A HN 0.419 nan 8.150 nan 0.000 0.445 221 V N 1.561 121.501 119.914 0.043 0.000 2.315 221 V HA 0.242 4.231 4.120 -0.218 0.000 0.265 221 V C 0.415 176.533 176.094 0.041 0.000 1.019 221 V CA -0.231 62.095 62.300 0.044 0.000 0.824 221 V CB 0.290 32.136 31.823 0.038 0.000 1.072 221 V HN 0.564 nan 8.190 nan 0.000 0.448 222 S N 1.851 117.577 115.700 0.043 0.000 2.634 222 S HA 0.190 4.529 4.470 -0.218 0.000 0.254 222 S C 1.217 175.846 174.600 0.048 0.000 1.299 222 S CA 0.455 58.681 58.200 0.042 0.000 0.974 222 S CB 1.085 64.310 63.200 0.042 0.000 1.001 222 S HN 0.585 nan 8.310 nan 0.000 0.584 223 E N 0.826 121.055 120.200 0.048 0.000 2.072 223 E HA -0.147 4.072 4.350 -0.218 0.000 0.191 223 E C 2.013 178.651 176.600 0.063 0.000 0.985 223 E CA 1.848 58.279 56.400 0.051 0.000 0.801 223 E CB -0.433 29.295 29.700 0.046 0.000 0.750 223 E HN 0.760 nan 8.360 nan 0.000 0.452 224 K N 0.034 120.473 120.400 0.066 0.000 2.147 224 K HA -0.165 4.024 4.320 -0.218 0.000 0.205 224 K C 1.328 177.991 176.600 0.106 0.000 1.049 224 K CA 1.698 58.034 56.287 0.082 0.000 0.936 224 K CB -0.107 32.438 32.500 0.075 0.000 0.722 224 K HN 0.071 nan 8.250 nan 0.000 0.446 225 D N 0.948 121.399 120.400 0.084 0.000 2.117 225 D HA -0.131 4.378 4.640 -0.218 0.000 0.198 225 D C 1.971 178.306 176.300 0.059 0.000 0.982 225 D CA 1.152 55.195 54.000 0.071 0.000 0.828 225 D CB -0.090 40.745 40.800 0.058 0.000 0.967 225 D HN 0.316 nan 8.370 nan 0.000 0.464 226 I N 1.098 121.705 120.570 0.062 0.000 2.286 226 I HA -0.252 3.787 4.170 -0.218 0.000 0.248 226 I C 2.420 178.588 176.117 0.084 0.000 1.115 226 I CA 0.886 62.220 61.300 0.058 0.000 1.392 226 I CB -0.078 37.955 38.000 0.054 0.000 1.065 226 I HN -0.054 nan 8.210 nan 0.000 0.418 227 Q N 0.370 120.244 119.800 0.123 0.000 2.119 227 Q HA -0.183 4.026 4.340 -0.218 0.000 0.201 227 Q C 1.734 177.899 176.000 0.275 0.000 0.972 227 Q CA 1.381 57.306 55.803 0.202 0.000 0.847 227 Q CB -0.377 28.487 28.738 0.209 0.000 0.903 227 Q HN 0.530 nan 8.270 nan 0.000 0.433 228 D N 0.513 121.053 120.400 0.234 0.000 2.123 228 D HA -0.054 4.455 4.640 -0.218 0.000 0.200 228 D C 2.188 178.456 176.300 -0.053 0.000 0.976 228 D CA 0.592 54.687 54.000 0.159 0.000 0.831 228 D CB -0.115 40.741 40.800 0.094 0.000 0.974 228 D HN 0.176 nan 8.370 nan 0.000 0.469 229 L N 0.526 121.720 121.223 -0.047 0.000 2.083 229 L HA -0.128 4.081 4.340 -0.218 0.000 0.209 229 L C 2.350 179.192 176.870 -0.046 0.000 1.083 229 L CA 1.082 55.873 54.840 -0.082 0.000 0.752 229 L CB -0.223 41.807 42.059 -0.048 0.000 0.899 229 L HN -0.066 nan 8.230 nan 0.000 0.433 230 K N -0.659 119.751 120.400 0.016 0.000 2.211 230 K HA -0.176 4.013 4.320 -0.218 0.000 0.203 230 K C 1.999 178.607 176.600 0.013 0.000 1.050 230 K CA 1.184 57.484 56.287 0.022 0.000 0.945 230 K CB -0.115 32.422 32.500 0.062 0.000 0.732 230 K HN 0.117 nan 8.250 nan 0.000 0.451 231 F N 0.875 120.747 119.950 -0.130 0.000 2.206 231 F HA -0.027 4.366 4.527 -0.223 0.000 0.298 231 F C 1.937 177.636 175.800 -0.169 0.000 1.090 231 F CA 1.472 59.347 58.000 -0.209 0.000 1.323 231 F CB -0.531 38.170 39.000 -0.500 0.000 1.028 231 F HN -0.039 nan 8.300 nan 0.000 0.492 232 G N 0.062 108.747 108.800 -0.190 0.000 2.422 232 G HA2 -0.191 3.638 3.960 -0.218 0.000 0.218 232 G HA3 -0.191 3.638 3.960 -0.218 0.000 0.218 232 G C 1.685 176.437 174.900 -0.248 0.000 1.146 232 G CA 1.205 46.146 45.100 -0.265 0.000 0.769 232 G HN 0.345 nan 8.290 nan 0.000 0.547 233 V N 0.488 120.294 119.914 -0.181 0.000 2.323 233 V HA -0.127 3.862 4.120 -0.218 0.000 0.244 233 V C 2.554 178.547 176.094 -0.168 0.000 1.041 233 V CA 2.058 64.275 62.300 -0.137 0.000 1.025 233 V CB -0.594 31.179 31.823 -0.083 0.000 0.656 233 V HN 0.408 nan 8.190 nan 0.000 0.451 234 E N -0.264 119.813 120.200 -0.205 0.000 2.171 234 E HA -0.239 3.980 4.350 -0.218 0.000 0.197 234 E C 2.145 178.580 176.600 -0.276 0.000 0.997 234 E CA 1.115 57.388 56.400 -0.211 0.000 0.810 234 E CB -0.018 29.556 29.700 -0.211 0.000 0.738 234 E HN 0.538 nan 8.360 nan 0.000 0.467 235 Q N -0.088 119.464 119.800 -0.413 0.000 2.319 235 Q HA -0.027 4.182 4.340 -0.218 0.000 0.202 235 Q C -0.130 175.748 176.000 -0.203 0.000 0.896 235 Q CA 0.314 55.897 55.803 -0.367 0.000 0.942 235 Q CB 0.779 29.165 28.738 -0.586 0.000 1.083 235 Q HN 0.165 nan 8.270 nan 0.000 0.510 236 D N 0.300 120.598 120.400 -0.169 0.000 2.775 236 D HA -0.136 4.373 4.640 -0.218 0.000 0.235 236 D C -0.230 176.016 176.300 -0.090 0.000 1.120 236 D CA 0.544 54.481 54.000 -0.104 0.000 0.708 236 D CB -1.423 39.334 40.800 -0.070 0.000 1.084 236 D HN 0.143 nan 8.370 nan 0.000 0.434 237 V N -2.539 117.304 119.914 -0.118 0.000 2.999 237 V HA 0.231 4.220 4.120 -0.218 0.000 0.307 237 V C 1.477 177.522 176.094 -0.082 0.000 1.084 237 V CA 0.466 62.704 62.300 -0.103 0.000 1.155 237 V CB 1.086 32.824 31.823 -0.141 0.000 0.975 237 V HN 0.053 nan 8.190 nan 0.000 0.490 238 D N 2.605 122.963 120.400 -0.069 0.000 2.305 238 D HA 0.163 4.672 4.640 -0.218 0.000 0.206 238 D C 0.619 176.885 176.300 -0.057 0.000 0.974 238 D CA 1.385 55.361 54.000 -0.040 0.000 0.871 238 D CB 0.435 41.233 40.800 -0.003 0.000 0.947 238 D HN 0.831 nan 8.370 nan 0.000 0.516 239 M N -1.618 117.907 119.600 -0.125 0.000 2.682 239 M HA 0.484 4.833 4.480 -0.218 0.000 0.272 239 M C -1.803 174.337 176.300 -0.267 0.000 1.232 239 M CA -0.934 54.275 55.300 -0.150 0.000 0.849 239 M CB 2.939 35.469 32.600 -0.117 0.000 1.695 239 M HN -0.425 nan 8.290 nan 0.000 0.481 240 V N 2.192 121.994 119.914 -0.187 0.000 2.540 240 V HA 0.596 4.585 4.120 -0.218 0.000 0.302 240 V C -1.486 174.613 176.094 0.009 0.000 1.035 240 V CA -0.355 61.835 62.300 -0.183 0.000 0.873 240 V CB 2.033 33.794 31.823 -0.104 0.000 0.992 240 V HN 0.673 nan 8.190 nan 0.000 0.428 241 F N 3.771 123.688 119.950 -0.056 0.000 2.334 241 F HA 0.664 5.170 4.527 -0.035 0.000 0.367 241 F C 0.653 176.417 175.800 -0.059 0.000 1.115 241 F CA -1.515 56.452 58.000 -0.055 0.000 1.116 241 F CB 1.222 40.197 39.000 -0.042 0.000 1.230 241 F HN 0.504 nan 8.300 nan 0.000 0.484 242 A N 2.906 125.800 122.820 0.123 0.000 2.269 242 A HA 0.583 4.772 4.320 -0.218 0.000 0.302 242 A C 0.283 177.869 177.584 0.004 0.000 1.266 242 A CA -0.395 51.669 52.037 0.047 0.000 0.894 242 A CB 0.051 19.063 19.000 0.021 0.000 1.147 242 A HN 0.614 nan 8.150 nan 0.000 0.537 243 S N 1.316 117.020 115.700 0.005 0.000 2.580 243 S HA 0.429 4.768 4.470 -0.218 0.000 0.274 243 S C 0.014 174.604 174.600 -0.016 0.000 1.329 243 S CA -0.204 57.927 58.200 -0.116 0.000 1.036 243 S CB -0.256 62.928 63.200 -0.026 0.000 0.919 243 S HN 0.762 nan 8.310 nan 0.000 0.515 244 F N -0.650 119.301 119.950 0.000 0.000 3.079 244 F HA -0.174 4.233 4.527 -0.200 0.000 0.274 244 F C 0.334 176.130 175.800 -0.007 0.000 0.940 244 F CA -0.231 57.765 58.000 -0.006 0.000 0.932 244 F CB -1.611 37.380 39.000 -0.015 0.000 0.891 244 F HN 0.388 nan 8.300 nan 0.000 0.722 245 I N 1.063 121.672 120.570 0.064 0.000 2.668 245 I HA -0.062 3.977 4.170 -0.218 0.000 0.285 245 I C 1.558 177.706 176.117 0.051 0.000 1.168 245 I CA 0.782 62.106 61.300 0.040 0.000 1.424 245 I CB 0.770 38.761 38.000 -0.014 0.000 1.377 245 I HN 0.373 nan 8.210 nan 0.000 0.560 246 R N 4.885 125.415 120.500 0.049 0.000 2.279 246 R HA 0.137 4.346 4.340 -0.218 0.000 0.195 246 R C -0.119 176.194 176.300 0.022 0.000 0.905 246 R CA 0.326 56.455 56.100 0.049 0.000 1.044 246 R CB 0.607 30.938 30.300 0.051 0.000 1.056 246 R HN 0.666 nan 8.270 nan 0.000 0.535 247 K N -3.134 117.266 120.400 -0.001 0.000 2.615 247 K HA 0.452 4.641 4.320 -0.218 0.000 0.291 247 K C -0.125 176.441 176.600 -0.058 0.000 1.017 247 K CA -0.326 55.949 56.287 -0.020 0.000 0.882 247 K CB 0.902 33.401 32.500 -0.001 0.000 1.522 247 K HN -0.176 nan 8.250 nan 0.000 0.412 248 A N 0.877 123.648 122.820 -0.082 0.000 1.978 248 A HA -0.196 3.993 4.320 -0.218 0.000 0.220 248 A C 2.079 179.566 177.584 -0.161 0.000 1.170 248 A CA 2.376 54.309 52.037 -0.172 0.000 0.636 248 A CB -1.184 17.738 19.000 -0.130 0.000 0.810 248 A HN 0.845 nan 8.150 nan 0.000 0.448 249 S N -0.108 115.596 115.700 0.006 0.000 2.442 249 S HA -0.163 4.176 4.470 -0.218 0.000 0.236 249 S C 1.240 175.868 174.600 0.046 0.000 1.007 249 S CA 1.362 59.620 58.200 0.097 0.000 0.965 249 S CB -0.380 62.868 63.200 0.079 0.000 0.773 249 S HN 0.535 nan 8.310 nan 0.000 0.504 250 D N 1.538 121.932 120.400 -0.009 0.000 2.162 250 D HA 0.032 4.541 4.640 -0.218 0.000 0.203 250 D C 2.122 178.404 176.300 -0.029 0.000 0.967 250 D CA 0.909 54.907 54.000 -0.004 0.000 0.840 250 D CB -0.347 40.453 40.800 -0.000 0.000 0.972 250 D HN 0.379 nan 8.370 nan 0.000 0.482 251 V N 0.653 120.500 119.914 -0.112 0.000 2.358 251 V HA -0.221 3.768 4.120 -0.218 0.000 0.246 251 V C 1.987 178.021 176.094 -0.100 0.000 1.047 251 V CA 1.594 63.806 62.300 -0.148 0.000 1.035 251 V CB -0.775 30.889 31.823 -0.265 0.000 0.658 251 V HN 0.277 nan 8.190 nan 0.000 0.452 252 H N -0.536 118.528 119.070 -0.010 0.000 2.389 252 H HA -0.106 4.320 4.556 -0.215 0.000 0.299 252 H C 2.502 177.829 175.328 -0.003 0.000 1.081 252 H CA 1.230 57.274 56.048 -0.008 0.000 1.345 252 H CB 0.146 29.903 29.762 -0.007 0.000 1.393 252 H HN 0.294 nan 8.280 nan 0.000 0.520 253 E N 0.785 121.054 120.200 0.115 0.000 2.085 253 E HA -0.142 4.076 4.350 -0.218 0.000 0.194 253 E C 2.349 178.977 176.600 0.046 0.000 0.994 253 E CA 0.832 57.273 56.400 0.068 0.000 0.801 253 E CB -0.031 29.699 29.700 0.050 0.000 0.743 253 E HN 0.264 nan 8.360 nan 0.000 0.453 254 V N 1.429 121.362 119.914 0.032 0.000 2.358 254 V HA -0.228 3.761 4.120 -0.218 0.000 0.246 254 V C 2.590 178.696 176.094 0.020 0.000 1.047 254 V CA 1.459 63.769 62.300 0.016 0.000 1.035 254 V CB -0.431 31.393 31.823 0.001 0.000 0.658 254 V HN 0.181 nan 8.190 nan 0.000 0.452 255 R N 0.424 120.946 120.500 0.036 0.000 2.096 255 R HA -0.179 4.030 4.340 -0.218 0.000 0.240 255 R C 2.326 178.646 176.300 0.033 0.000 1.139 255 R CA 1.609 57.733 56.100 0.041 0.000 0.952 255 R CB -0.509 29.839 30.300 0.080 0.000 0.854 255 R HN 0.545 nan 8.270 nan 0.000 0.436 256 K N 0.125 120.549 120.400 0.040 0.000 2.026 256 K HA -0.089 4.100 4.320 -0.218 0.000 0.208 256 K C 2.173 178.784 176.600 0.019 0.000 1.048 256 K CA 1.466 57.768 56.287 0.026 0.000 0.929 256 K CB -0.279 32.237 32.500 0.027 0.000 0.713 256 K HN -0.021 nan 8.250 nan 0.000 0.439 257 V N 2.260 122.186 119.914 0.020 0.000 2.332 257 V HA -0.248 3.741 4.120 -0.218 0.000 0.248 257 V C 2.280 178.377 176.094 0.005 0.000 1.055 257 V CA 1.646 63.955 62.300 0.015 0.000 1.038 257 V CB -0.524 31.308 31.823 0.015 0.000 0.651 257 V HN 0.295 nan 8.190 nan 0.000 0.450 258 L N -0.399 120.824 121.223 -0.001 0.000 2.131 258 L HA 0.080 4.289 4.340 -0.218 0.000 0.210 258 L C 1.726 178.592 176.870 -0.007 0.000 1.092 258 L CA 1.059 55.891 54.840 -0.012 0.000 0.759 258 L CB -1.173 40.876 42.059 -0.016 0.000 0.903 258 L HN 0.613 nan 8.230 nan 0.000 0.435 259 G N -0.016 108.785 108.800 0.002 0.000 2.564 259 G HA2 -0.321 3.508 3.960 -0.218 0.000 0.273 259 G HA3 -0.321 3.508 3.960 -0.218 0.000 0.273 259 G C 0.630 175.531 174.900 0.001 0.000 1.242 259 G CA 0.349 45.451 45.100 0.003 0.000 0.951 259 G HN 0.218 nan 8.290 nan 0.000 0.564 260 E N 0.346 120.547 120.200 0.000 0.000 2.086 260 E HA 0.001 4.220 4.350 -0.218 0.000 0.190 260 E C 2.681 179.278 176.600 -0.004 0.000 0.975 260 E CA 1.257 57.657 56.400 -0.000 0.000 0.813 260 E CB -0.257 29.443 29.700 0.001 0.000 0.768 260 E HN 0.617 nan 8.360 nan 0.000 0.457 261 K N 0.160 120.555 120.400 -0.008 0.000 2.032 261 K HA -0.100 4.089 4.320 -0.218 0.000 0.209 261 K C 1.860 178.448 176.600 -0.019 0.000 1.048 261 K CA 1.402 57.680 56.287 -0.015 0.000 0.927 261 K CB -0.263 32.226 32.500 -0.020 0.000 0.712 261 K HN 0.061 nan 8.250 nan 0.000 0.441 262 G N 2.026 110.813 108.800 -0.021 0.000 3.383 262 G HA2 -0.077 3.752 3.960 -0.218 0.000 0.251 262 G HA3 -0.077 3.752 3.960 -0.218 0.000 0.251 262 G C 0.892 175.784 174.900 -0.013 0.000 1.203 262 G CA -0.294 44.791 45.100 -0.026 0.000 0.852 262 G HN 0.317 nan 8.290 nan 0.000 0.531 263 K N -0.414 119.984 120.400 -0.005 0.000 2.362 263 K HA 0.013 4.202 4.320 -0.218 0.000 0.200 263 K C 1.081 177.686 176.600 0.010 0.000 1.046 263 K CA 0.692 56.982 56.287 0.005 0.000 0.952 263 K CB 0.040 32.545 32.500 0.008 0.000 0.753 263 K HN 0.073 nan 8.250 nan 0.000 0.466 264 N N 0.787 119.491 118.700 0.006 0.000 2.236 264 N HA 0.175 4.784 4.740 -0.218 0.000 0.196 264 N C 0.101 175.618 175.510 0.012 0.000 1.114 264 N CA -0.005 53.054 53.050 0.016 0.000 0.859 264 N CB 0.392 38.890 38.487 0.017 0.000 0.982 264 N HN 0.188 nan 8.380 nan 0.000 0.493 265 I N 2.059 122.626 120.570 -0.005 0.000 2.618 265 I HA -0.040 3.999 4.170 -0.218 0.000 0.284 265 I C 0.548 176.660 176.117 -0.007 0.000 1.146 265 I CA 0.018 61.307 61.300 -0.018 0.000 1.425 265 I CB 0.507 38.482 38.000 -0.042 0.000 1.383 265 I HN -0.330 nan 8.210 nan 0.000 0.562 266 K N 7.387 127.785 120.400 -0.003 0.000 2.298 266 K HA 0.427 4.616 4.320 -0.218 0.000 0.280 266 K C -0.343 176.259 176.600 0.003 0.000 1.032 266 K CA -0.236 56.056 56.287 0.009 0.000 0.958 266 K CB 1.129 33.643 32.500 0.023 0.000 0.978 266 K HN 0.500 nan 8.250 nan 0.000 0.472 267 I N 4.841 125.414 120.570 0.005 0.000 2.312 267 I HA 0.187 4.226 4.170 -0.218 0.000 0.290 267 I C -0.038 176.094 176.117 0.025 0.000 1.008 267 I CA -0.692 60.614 61.300 0.010 0.000 1.226 267 I CB 0.832 38.826 38.000 -0.011 0.000 1.371 267 I HN 0.192 nan 8.210 nan 0.000 0.468 268 I N 5.432 126.059 120.570 0.096 0.000 2.330 268 I HA 0.225 4.264 4.170 -0.218 0.000 0.289 268 I C 0.317 176.458 176.117 0.041 0.000 1.001 268 I CA -0.210 61.141 61.300 0.085 0.000 1.193 268 I CB 1.386 39.517 38.000 0.218 0.000 1.345 268 I HN 0.443 nan 8.210 nan 0.000 0.461 269 S N 6.725 122.404 115.700 -0.035 0.000 2.513 269 S HA 0.323 4.662 4.470 -0.218 0.000 0.276 269 S C 0.163 174.718 174.600 -0.075 0.000 1.254 269 S CA -0.692 57.476 58.200 -0.052 0.000 1.053 269 S CB 0.847 63.996 63.200 -0.084 0.000 0.958 269 S HN 0.349 nan 8.310 nan 0.000 0.491 270 K N 2.879 123.224 120.400 -0.090 0.000 2.253 270 K HA 0.341 4.530 4.320 -0.218 0.000 0.277 270 K C -0.685 175.841 176.600 -0.124 0.000 1.053 270 K CA -0.507 55.694 56.287 -0.143 0.000 0.892 270 K CB 0.725 33.100 32.500 -0.208 0.000 1.102 270 K HN 0.438 nan 8.250 nan 0.000 0.469 271 I N 4.306 124.831 120.570 -0.075 0.000 2.291 271 I HA 0.051 4.090 4.170 -0.218 0.000 0.292 271 I C 0.684 176.751 176.117 -0.084 0.000 1.064 271 I CA 0.200 61.486 61.300 -0.024 0.000 1.269 271 I CB 0.226 38.268 38.000 0.070 0.000 1.418 271 I HN 0.743 nan 8.210 nan 0.000 0.485 272 E N 4.393 124.532 120.200 -0.103 0.000 2.810 272 E HA 0.152 4.371 4.350 -0.218 0.000 0.214 272 E C -0.387 176.240 176.600 0.046 0.000 0.980 272 E CA -0.435 55.900 56.400 -0.108 0.000 1.159 272 E CB 0.402 29.902 29.700 -0.332 0.000 1.047 272 E HN 0.690 nan 8.360 nan 0.000 0.484 273 N N -0.863 117.888 118.700 0.085 0.000 2.853 273 N HA 0.102 4.711 4.740 -0.218 0.000 0.258 273 N C 0.037 175.623 175.510 0.127 0.000 1.444 273 N CA -0.810 52.319 53.050 0.132 0.000 0.837 273 N CB 0.623 39.230 38.487 0.201 0.000 1.489 273 N HN -0.024 nan 8.380 nan 0.000 0.529 274 H N -0.972 118.116 119.070 0.030 0.000 2.389 274 H HA 0.050 4.475 4.556 -0.218 0.000 0.299 274 H C 1.071 176.412 175.328 0.022 0.000 1.081 274 H CA 1.163 57.220 56.048 0.014 0.000 1.345 274 H CB 0.494 30.260 29.762 0.006 0.000 1.393 274 H HN 0.670 nan 8.280 nan 0.000 0.520 275 E N -0.183 120.108 120.200 0.152 0.000 2.072 275 E HA -0.128 4.091 4.350 -0.218 0.000 0.191 275 E C 2.388 179.048 176.600 0.100 0.000 0.985 275 E CA 0.838 57.284 56.400 0.076 0.000 0.801 275 E CB -0.198 29.527 29.700 0.042 0.000 0.750 275 E HN 0.625 nan 8.360 nan 0.000 0.452 276 G N 0.630 109.497 108.800 0.110 0.000 2.440 276 G HA2 -0.237 3.592 3.960 -0.218 0.000 0.218 276 G HA3 -0.237 3.592 3.960 -0.218 0.000 0.218 276 G C 1.683 176.675 174.900 0.153 0.000 1.154 276 G CA 0.948 46.111 45.100 0.106 0.000 0.767 276 G HN 0.203 nan 8.290 nan 0.000 0.552 277 V N 0.251 120.249 119.914 0.141 0.000 2.453 277 V HA -0.066 3.923 4.120 -0.218 0.000 0.247 277 V C 2.878 179.063 176.094 0.150 0.000 1.048 277 V CA 1.541 63.912 62.300 0.119 0.000 1.049 277 V CB -0.374 31.451 31.823 0.004 0.000 0.672 277 V HN 0.291 nan 8.190 nan 0.000 0.457 278 R N 0.214 120.813 120.500 0.165 0.000 2.075 278 R HA -0.031 4.178 4.340 -0.218 0.000 0.232 278 R C 1.795 178.157 176.300 0.103 0.000 1.126 278 R CA 1.136 57.311 56.100 0.124 0.000 0.963 278 R CB -0.144 30.204 30.300 0.080 0.000 0.858 278 R HN 0.434 nan 8.270 nan 0.000 0.435 279 R N -0.131 120.428 120.500 0.097 0.000 2.586 279 R HA 0.056 4.265 4.340 -0.218 0.000 0.306 279 R C 1.012 177.352 176.300 0.067 0.000 1.079 279 R CA -0.295 55.844 56.100 0.064 0.000 1.083 279 R CB -0.009 30.308 30.300 0.028 0.000 1.306 279 R HN 0.153 nan 8.270 nan 0.000 0.567 280 F N 2.090 122.032 119.950 -0.014 0.000 2.091 280 F HA -0.280 4.109 4.527 -0.231 0.000 0.299 280 F C 1.623 177.405 175.800 -0.030 0.000 1.103 280 F CA 1.825 59.809 58.000 -0.027 0.000 1.228 280 F CB 0.149 39.129 39.000 -0.033 0.000 0.984 280 F HN 0.041 nan 8.300 nan 0.000 0.477 281 D N 0.380 120.806 120.400 0.043 0.000 2.104 281 D HA -0.243 4.266 4.640 -0.218 0.000 0.194 281 D C 2.153 178.361 176.300 -0.154 0.000 0.994 281 D CA 1.922 55.892 54.000 -0.051 0.000 0.830 281 D CB -0.497 40.333 40.800 0.050 0.000 0.959 281 D HN 0.705 nan 8.370 nan 0.000 0.452 282 E N 0.326 120.461 120.200 -0.108 0.000 2.208 282 E HA -0.078 4.141 4.350 -0.218 0.000 0.193 282 E C 2.238 178.732 176.600 -0.177 0.000 0.988 282 E CA 0.507 56.844 56.400 -0.105 0.000 0.828 282 E CB -0.335 29.334 29.700 -0.052 0.000 0.763 282 E HN 0.284 nan 8.360 nan 0.000 0.478 283 I N 0.774 121.197 120.570 -0.245 0.000 2.286 283 I HA -0.174 3.865 4.170 -0.218 0.000 0.245 283 I C 2.428 178.324 176.117 -0.368 0.000 1.104 283 I CA 0.430 61.558 61.300 -0.286 0.000 1.397 283 I CB -0.202 37.638 38.000 -0.267 0.000 1.072 283 I HN 0.147 nan 8.210 nan 0.000 0.417 284 L N 0.929 121.811 121.223 -0.568 0.000 2.079 284 L HA -0.205 4.004 4.340 -0.218 0.000 0.210 284 L C 2.415 179.125 176.870 -0.267 0.000 1.081 284 L CA 1.938 56.465 54.840 -0.521 0.000 0.752 284 L CB -0.807 40.842 42.059 -0.684 0.000 0.896 284 L HN 0.168 nan 8.230 nan 0.000 0.433 285 E N -0.051 120.021 120.200 -0.213 0.000 2.077 285 E HA -0.127 4.092 4.350 -0.218 0.000 0.193 285 E C 2.019 178.562 176.600 -0.095 0.000 0.989 285 E CA 1.336 57.666 56.400 -0.117 0.000 0.800 285 E CB -0.109 29.542 29.700 -0.081 0.000 0.746 285 E HN 0.605 nan 8.360 nan 0.000 0.452 286 A N 0.165 122.899 122.820 -0.144 0.000 2.169 286 A HA 0.088 4.277 4.320 -0.218 0.000 0.212 286 A C 1.272 178.769 177.584 -0.145 0.000 1.153 286 A CA 0.155 52.094 52.037 -0.162 0.000 0.756 286 A CB 0.156 18.907 19.000 -0.415 0.000 0.813 286 A HN 0.090 nan 8.150 nan 0.000 0.471 287 S N 0.022 115.634 115.700 -0.147 0.000 2.672 287 S HA 0.274 4.613 4.470 -0.218 0.000 0.276 287 S C 0.092 174.645 174.600 -0.077 0.000 1.207 287 S CA -0.556 57.575 58.200 -0.114 0.000 1.002 287 S CB 1.084 64.202 63.200 -0.138 0.000 0.998 287 S HN 0.377 nan 8.310 nan 0.000 0.542 288 D N 0.478 120.845 120.400 -0.055 0.000 2.305 288 D HA 0.225 4.734 4.640 -0.218 0.000 0.206 288 D C 0.795 177.050 176.300 -0.075 0.000 0.974 288 D CA 0.582 54.557 54.000 -0.041 0.000 0.871 288 D CB 0.408 41.197 40.800 -0.017 0.000 0.947 288 D HN 0.651 nan 8.370 nan 0.000 0.516 289 G N -0.132 108.618 108.800 -0.083 0.000 2.506 289 G HA2 0.454 4.283 3.960 -0.218 0.000 0.292 289 G HA3 0.454 4.283 3.960 -0.218 0.000 0.292 289 G C -1.705 173.141 174.900 -0.091 0.000 1.425 289 G CA -0.571 44.465 45.100 -0.106 0.000 0.788 289 G HN -0.098 nan 8.290 nan 0.000 0.490 290 I N 0.506 121.025 120.570 -0.085 0.000 2.689 290 I HA 0.589 4.628 4.170 -0.218 0.000 0.299 290 I C -0.378 175.678 176.117 -0.102 0.000 1.059 290 I CA -0.806 60.460 61.300 -0.057 0.000 1.055 290 I CB 2.044 40.081 38.000 0.060 0.000 1.243 290 I HN 0.598 nan 8.210 nan 0.000 0.425 291 M N 5.285 124.807 119.600 -0.130 0.000 2.197 291 M HA 0.420 4.769 4.480 -0.218 0.000 0.301 291 M C -1.573 174.641 176.300 -0.142 0.000 0.987 291 M CA -0.696 54.478 55.300 -0.209 0.000 0.921 291 M CB 1.775 34.145 32.600 -0.383 0.000 1.569 291 M HN 0.248 nan 8.290 nan 0.000 0.431 292 V N 5.059 124.898 119.914 -0.125 0.000 2.352 292 V HA 0.246 4.235 4.120 -0.218 0.000 0.253 292 V C 0.673 176.693 176.094 -0.123 0.000 1.083 292 V CA -0.234 62.001 62.300 -0.107 0.000 0.993 292 V CB 0.253 32.016 31.823 -0.099 0.000 1.111 292 V HN 0.870 nan 8.190 nan 0.000 0.490 293 A N 5.351 128.090 122.820 -0.135 0.000 3.056 293 A HA 0.319 4.508 4.320 -0.218 0.000 0.274 293 A C 1.547 179.066 177.584 -0.107 0.000 1.661 293 A CA -0.385 51.567 52.037 -0.142 0.000 1.363 293 A CB -0.440 18.441 19.000 -0.199 0.000 1.139 293 A HN 0.849 nan 8.150 nan 0.000 0.598 294 R N 1.017 121.467 120.500 -0.083 0.000 2.154 294 R HA -0.185 4.023 4.340 -0.218 0.000 0.248 294 R C 2.296 178.567 176.300 -0.048 0.000 1.155 294 R CA 1.867 57.931 56.100 -0.061 0.000 0.979 294 R CB -0.318 29.955 30.300 -0.045 0.000 0.869 294 R HN 0.713 nan 8.270 nan 0.000 0.452 295 G N 0.862 109.636 108.800 -0.043 0.000 2.679 295 G HA2 -0.318 3.511 3.960 -0.218 0.000 0.217 295 G HA3 -0.318 3.511 3.960 -0.218 0.000 0.217 295 G C 1.013 175.905 174.900 -0.013 0.000 1.267 295 G CA 1.348 46.436 45.100 -0.020 0.000 0.799 295 G HN 0.260 nan 8.290 nan 0.000 0.606 296 D N -0.033 120.363 120.400 -0.007 0.000 2.149 296 D HA -0.056 4.453 4.640 -0.218 0.000 0.201 296 D C 2.503 178.811 176.300 0.012 0.000 0.972 296 D CA 0.603 54.630 54.000 0.045 0.000 0.835 296 D CB -0.126 40.753 40.800 0.132 0.000 0.966 296 D HN 0.163 nan 8.370 nan 0.000 0.476 297 L N 1.123 122.328 121.223 -0.030 0.000 2.129 297 L HA -0.074 4.134 4.340 -0.218 0.000 0.212 297 L C 2.011 178.841 176.870 -0.068 0.000 1.087 297 L CA 1.766 56.577 54.840 -0.049 0.000 0.757 297 L CB -0.696 41.319 42.059 -0.075 0.000 0.896 297 L HN -0.009 nan 8.230 nan 0.000 0.434 298 G N -1.390 107.371 108.800 -0.065 0.000 3.088 298 G HA2 0.075 3.904 3.960 -0.218 0.000 0.212 298 G HA3 0.075 3.904 3.960 -0.218 0.000 0.212 298 G C 1.170 176.001 174.900 -0.116 0.000 1.173 298 G CA 0.417 45.471 45.100 -0.078 0.000 0.779 298 G HN 0.377 nan 8.290 nan 0.000 0.540 299 I N -0.568 119.929 120.570 -0.122 0.000 3.443 299 I HA 0.168 4.207 4.170 -0.218 0.000 0.277 299 I C 2.201 178.211 176.117 -0.177 0.000 1.169 299 I CA 0.339 61.505 61.300 -0.223 0.000 1.419 299 I CB -0.685 37.221 38.000 -0.157 0.000 1.331 299 I HN -0.003 nan 8.210 nan 0.000 0.458 300 E N 1.959 122.117 120.200 -0.069 0.000 2.070 300 E HA -0.092 4.127 4.350 -0.218 0.000 0.197 300 E C 0.867 177.445 176.600 -0.038 0.000 1.004 300 E CA 1.141 57.532 56.400 -0.014 0.000 0.805 300 E CB -0.129 29.594 29.700 0.038 0.000 0.744 300 E HN 0.643 nan 8.360 nan 0.000 0.451 301 I N -3.428 117.087 120.570 -0.092 0.000 2.957 301 I HA 0.494 4.533 4.170 -0.218 0.000 0.310 301 I C -2.446 173.602 176.117 -0.116 0.000 1.063 301 I CA -2.896 58.325 61.300 -0.131 0.000 1.033 301 I CB 2.268 40.123 38.000 -0.240 0.000 1.230 301 I HN -0.261 nan 8.210 nan 0.000 0.447 302 P HA 0.013 nan 4.420 nan 0.000 0.265 302 P C 0.484 177.745 177.300 -0.064 0.000 1.193 302 P CA 0.105 63.161 63.100 -0.072 0.000 0.765 302 P CB 1.238 32.914 31.700 -0.041 0.000 0.823 303 A N 4.300 127.088 122.820 -0.053 0.000 1.986 303 A HA -0.245 3.944 4.320 -0.218 0.000 0.220 303 A C 1.869 179.469 177.584 0.027 0.000 1.171 303 A CA 1.966 53.988 52.037 -0.026 0.000 0.640 303 A CB -1.144 17.841 19.000 -0.025 0.000 0.811 303 A HN 0.679 nan 8.150 nan 0.000 0.451 304 E N 0.034 120.258 120.200 0.040 0.000 2.265 304 E HA -0.162 4.057 4.350 -0.218 0.000 0.196 304 E C 1.593 178.296 176.600 0.172 0.000 0.996 304 E CA 1.347 57.814 56.400 0.111 0.000 0.832 304 E CB -0.177 29.569 29.700 0.076 0.000 0.756 304 E HN 0.633 nan 8.360 nan 0.000 0.491 305 K N 0.437 120.848 120.400 0.018 0.000 2.361 305 K HA 0.099 4.288 4.320 -0.218 0.000 0.194 305 K C 1.845 178.314 176.600 -0.218 0.000 1.032 305 K CA 0.051 56.258 56.287 -0.134 0.000 1.048 305 K CB 0.443 32.845 32.500 -0.163 0.000 0.842 305 K HN -0.060 nan 8.250 nan 0.000 0.526 306 V N 2.107 121.974 119.914 -0.079 0.000 2.250 306 V HA -0.323 3.666 4.120 -0.218 0.000 0.250 306 V C 2.123 178.154 176.094 -0.104 0.000 1.060 306 V CA 2.303 64.551 62.300 -0.086 0.000 1.030 306 V CB -0.656 31.155 31.823 -0.020 0.000 0.643 306 V HN 0.383 nan 8.190 nan 0.000 0.445 307 F N 0.312 120.218 119.950 -0.073 0.000 2.154 307 F HA -0.194 4.199 4.527 -0.222 0.000 0.301 307 F C 1.909 177.662 175.800 -0.079 0.000 1.087 307 F CA 1.745 59.704 58.000 -0.068 0.000 1.274 307 F CB -1.106 37.863 39.000 -0.051 0.000 1.009 307 F HN 0.113 nan 8.300 nan 0.000 0.485 308 L N 0.884 121.363 121.223 -1.241 0.000 2.027 308 L HA -0.076 4.133 4.340 -0.218 0.000 0.206 308 L C 3.037 179.646 176.870 -0.435 0.000 1.074 308 L CA 1.291 55.608 54.840 -0.871 0.000 0.745 308 L CB -1.320 40.241 42.059 -0.830 0.000 0.898 308 L HN 0.322 nan 8.230 nan 0.000 0.433 309 A N -0.405 122.190 122.820 -0.375 0.000 1.865 309 A HA -0.323 3.866 4.320 -0.218 0.000 0.217 309 A C 2.295 179.715 177.584 -0.272 0.000 1.191 309 A CA 2.145 54.003 52.037 -0.298 0.000 0.623 309 A CB -0.763 18.087 19.000 -0.249 0.000 0.826 309 A HN 0.512 nan 8.150 nan 0.000 0.444 310 Q N -0.278 119.401 119.800 -0.203 0.000 2.014 310 Q HA -0.273 3.936 4.340 -0.218 0.000 0.207 310 Q C 1.997 177.912 176.000 -0.142 0.000 0.993 310 Q CA 2.303 58.019 55.803 -0.146 0.000 0.850 310 Q CB -0.191 28.505 28.738 -0.071 0.000 0.916 310 Q HN 0.649 nan 8.270 nan 0.000 0.417 311 K N -0.096 120.235 120.400 -0.115 0.000 2.209 311 K HA -0.135 4.054 4.320 -0.218 0.000 0.204 311 K C 2.066 178.584 176.600 -0.137 0.000 1.048 311 K CA 1.352 57.586 56.287 -0.089 0.000 0.940 311 K CB -0.171 32.309 32.500 -0.034 0.000 0.729 311 K HN 0.351 nan 8.250 nan 0.000 0.451 312 M N 0.404 119.881 119.600 -0.205 0.000 2.123 312 M HA -0.100 4.249 4.480 -0.218 0.000 0.263 312 M C 1.792 177.900 176.300 -0.320 0.000 1.069 312 M CA 1.788 56.943 55.300 -0.243 0.000 1.133 312 M CB -0.163 32.266 32.600 -0.285 0.000 1.356 312 M HN 0.169 nan 8.290 nan 0.000 0.415 313 M N -0.241 119.099 119.600 -0.434 0.000 2.156 313 M HA -0.146 4.203 4.480 -0.218 0.000 0.264 313 M C 2.172 178.380 176.300 -0.153 0.000 1.067 313 M CA 1.352 56.338 55.300 -0.523 0.000 1.131 313 M CB -0.474 31.794 32.600 -0.552 0.000 1.368 313 M HN 0.237 nan 8.290 nan 0.000 0.416 314 I N 0.181 120.679 120.570 -0.119 0.000 2.226 314 I HA -0.200 3.839 4.170 -0.218 0.000 0.245 314 I C 2.592 178.688 176.117 -0.034 0.000 1.100 314 I CA 1.454 62.722 61.300 -0.054 0.000 1.374 314 I CB -0.835 37.134 38.000 -0.051 0.000 1.057 314 I HN 0.366 nan 8.210 nan 0.000 0.413 315 G N 0.463 109.229 108.800 -0.056 0.000 2.418 315 G HA2 -0.219 3.610 3.960 -0.218 0.000 0.217 315 G HA3 -0.219 3.610 3.960 -0.218 0.000 0.217 315 G C 1.814 176.709 174.900 -0.009 0.000 1.158 315 G CA 0.384 45.462 45.100 -0.037 0.000 0.771 315 G HN 0.304 nan 8.290 nan 0.000 0.545 316 R N -0.863 119.640 120.500 0.005 0.000 2.153 316 R HA 0.050 4.259 4.340 -0.218 0.000 0.218 316 R C 2.507 178.874 176.300 0.111 0.000 1.072 316 R CA 0.805 56.956 56.100 0.085 0.000 0.990 316 R CB -0.350 30.065 30.300 0.192 0.000 0.889 316 R HN 0.374 nan 8.270 nan 0.000 0.452 317 C N 0.612 119.977 119.300 0.108 0.000 2.457 317 C HA 0.044 4.373 4.460 -0.218 0.000 0.278 317 C C 2.162 177.165 174.990 0.021 0.000 1.309 317 C CA 0.244 59.303 59.018 0.069 0.000 1.735 317 C CB -0.828 26.948 27.740 0.059 0.000 1.992 317 C HN 0.489 nan 8.230 nan 0.000 0.493 318 N N 1.033 119.741 118.700 0.014 0.000 2.058 318 N HA -0.127 4.482 4.740 -0.218 0.000 0.191 318 N C 1.931 177.439 175.510 -0.004 0.000 1.037 318 N CA 0.967 54.020 53.050 0.005 0.000 0.848 318 N CB -0.597 37.895 38.487 0.008 0.000 1.021 318 N HN 0.469 nan 8.380 nan 0.000 0.422 319 R N 0.850 121.353 120.500 0.004 0.000 2.159 319 R HA -0.002 4.207 4.340 -0.218 0.000 0.237 319 R C 1.091 177.388 176.300 -0.005 0.000 1.131 319 R CA 1.306 57.405 56.100 -0.000 0.000 0.982 319 R CB -0.103 30.203 30.300 0.011 0.000 0.868 319 R HN 0.200 nan 8.270 nan 0.000 0.453 320 A N -0.648 122.174 122.820 0.004 0.000 2.308 320 A HA 0.259 4.448 4.320 -0.218 0.000 0.217 320 A C 1.163 178.743 177.584 -0.006 0.000 1.216 320 A CA 0.614 52.651 52.037 -0.000 0.000 0.864 320 A CB 0.160 19.163 19.000 0.005 0.000 0.902 320 A HN 0.466 nan 8.150 nan 0.000 0.499 321 G N -0.084 108.708 108.800 -0.013 0.000 2.198 321 G HA2 -0.269 3.560 3.960 -0.218 0.000 0.260 321 G HA3 -0.269 3.560 3.960 -0.218 0.000 0.260 321 G C 0.049 174.975 174.900 0.043 0.000 1.025 321 G CA 0.802 45.904 45.100 0.004 0.000 0.769 321 G HN 0.583 nan 8.290 nan 0.000 0.507 322 K N 0.225 120.621 120.400 -0.006 0.000 2.203 322 K HA 0.495 4.684 4.320 -0.218 0.000 0.251 322 K C -2.600 173.908 176.600 -0.153 0.000 0.944 322 K CA -2.288 53.960 56.287 -0.066 0.000 0.829 322 K CB 1.981 34.443 32.500 -0.063 0.000 1.125 322 K HN -0.075 nan 8.250 nan 0.000 0.430 323 P HA -0.036 nan 4.420 nan 0.000 0.265 323 P C -1.112 176.074 177.300 -0.191 0.000 1.193 323 P CA -0.216 62.661 63.100 -0.371 0.000 0.765 323 P CB 0.615 31.974 31.700 -0.567 0.000 0.823 324 V N 5.209 125.038 119.914 -0.143 0.000 2.686 324 V HA 0.528 4.517 4.120 -0.218 0.000 0.306 324 V C -1.003 175.026 176.094 -0.108 0.000 1.065 324 V CA -0.786 61.456 62.300 -0.096 0.000 0.894 324 V CB 1.490 33.286 31.823 -0.045 0.000 1.004 324 V HN 0.285 nan 8.190 nan 0.000 0.424 325 I N 6.178 126.668 120.570 -0.133 0.000 2.433 325 I HA 0.475 4.514 4.170 -0.218 0.000 0.292 325 I C -0.195 175.841 176.117 -0.134 0.000 1.001 325 I CA -0.401 60.811 61.300 -0.148 0.000 1.119 325 I CB 1.691 39.547 38.000 -0.241 0.000 1.289 325 I HN 0.632 nan 8.210 nan 0.000 0.438 326 C N 6.162 125.403 119.300 -0.099 0.000 2.330 326 C HA 0.905 5.234 4.460 -0.218 0.000 0.344 326 C C 0.349 175.287 174.990 -0.086 0.000 1.273 326 C CA 0.033 59.002 59.018 -0.082 0.000 1.879 326 C CB -0.409 27.300 27.740 -0.051 0.000 2.376 326 C HN 0.913 nan 8.230 nan 0.000 0.534 327 A N 4.064 126.831 122.820 -0.088 0.000 2.594 327 A HA 0.913 5.102 4.320 -0.218 0.000 0.291 327 A C -0.213 177.339 177.584 -0.054 0.000 1.105 327 A CA -0.080 51.911 52.037 -0.078 0.000 0.694 327 A CB 0.916 19.843 19.000 -0.120 0.000 1.291 327 A HN 1.529 nan 8.150 nan 0.000 0.410 328 T N 0.959 115.494 114.554 -0.032 0.000 0.567 328 T HA -0.082 4.137 4.350 -0.218 0.000 0.771 328 T C 0.039 174.736 174.700 -0.006 0.000 0.992 328 T CA 0.869 62.960 62.100 -0.015 0.000 4.062 328 T CB -1.364 67.490 68.868 -0.025 0.000 2.294 328 T HN 1.672 nan 8.240 nan 0.000 0.396 329 Q N 0.116 119.921 119.800 0.007 0.000 2.481 329 Q HA -0.258 3.951 4.340 -0.218 0.000 0.272 329 Q C 1.436 177.441 176.000 0.007 0.000 1.157 329 Q CA 1.366 57.176 55.803 0.011 0.000 0.935 329 Q CB -1.068 27.676 28.738 0.009 0.000 1.338 329 Q HN 0.830 nan 8.270 nan 0.000 0.494 330 M N -0.725 118.879 119.600 0.005 0.000 2.319 330 M HA -0.061 4.288 4.480 -0.218 0.000 0.265 330 M C 1.136 177.441 176.300 0.008 0.000 1.068 330 M CA 1.374 56.676 55.300 0.003 0.000 1.118 330 M CB 0.268 32.868 32.600 0.000 0.000 1.395 330 M HN 0.311 nan 8.290 nan 0.000 0.435 331 L N -1.193 120.039 121.223 0.014 0.000 3.483 331 L HA 0.146 4.355 4.340 -0.218 0.000 0.327 331 L C 1.250 178.134 176.870 0.025 0.000 1.318 331 L CA -0.373 54.477 54.840 0.017 0.000 0.979 331 L CB 0.297 42.368 42.059 0.019 0.000 1.404 331 L HN 0.006 nan 8.230 nan 0.000 0.615 332 E N 0.670 120.884 120.200 0.024 0.000 2.196 332 E HA -0.364 3.855 4.350 -0.218 0.000 0.222 332 E C 2.045 178.667 176.600 0.036 0.000 1.072 332 E CA 2.256 58.674 56.400 0.030 0.000 0.902 332 E CB -0.132 29.583 29.700 0.024 0.000 0.780 332 E HN 0.426 nan 8.360 nan 0.000 0.467 333 S N -0.104 115.612 115.700 0.027 0.000 2.380 333 S HA -0.189 4.150 4.470 -0.218 0.000 0.229 333 S C 1.877 176.501 174.600 0.041 0.000 1.043 333 S CA 1.788 60.003 58.200 0.026 0.000 1.038 333 S CB -0.202 63.003 63.200 0.008 0.000 0.872 333 S HN 0.277 nan 8.310 nan 0.000 0.456 334 M N 0.429 120.055 119.600 0.042 0.000 2.706 334 M HA -0.008 4.341 4.480 -0.218 0.000 0.251 334 M C 1.539 177.935 176.300 0.159 0.000 1.070 334 M CA 0.652 55.996 55.300 0.073 0.000 1.073 334 M CB -0.523 32.109 32.600 0.053 0.000 1.449 334 M HN 0.383 nan 8.290 nan 0.000 0.531 335 I N 0.096 120.736 120.570 0.117 0.000 2.394 335 I HA -0.245 3.794 4.170 -0.218 0.000 0.251 335 I C 2.159 178.367 176.117 0.151 0.000 1.136 335 I CA 1.114 62.482 61.300 0.114 0.000 1.425 335 I CB -0.046 37.996 38.000 0.070 0.000 1.079 335 I HN 0.208 nan 8.210 nan 0.000 0.425 336 K N 0.078 120.579 120.400 0.168 0.000 2.425 336 K HA 0.284 4.473 4.320 -0.218 0.000 0.201 336 K C 0.141 176.912 176.600 0.285 0.000 1.128 336 K CA 0.289 56.693 56.287 0.196 0.000 1.000 336 K CB 0.735 33.298 32.500 0.106 0.000 0.961 336 K HN 0.183 nan 8.250 nan 0.000 0.555 337 K N 1.155 121.647 120.400 0.152 0.000 2.281 337 K HA 0.262 4.451 4.320 -0.218 0.000 0.242 337 K C -2.076 174.245 176.600 -0.466 0.000 0.971 337 K CA -1.923 54.327 56.287 -0.062 0.000 0.834 337 K CB 1.934 34.401 32.500 -0.055 0.000 1.181 337 K HN -0.276 nan 8.250 nan 0.000 0.435 338 P HA -0.011 nan 4.420 nan 0.000 0.240 338 P C -0.263 176.811 177.300 -0.376 0.000 1.190 338 P CA 0.624 63.160 63.100 -0.940 0.000 0.781 338 P CB 0.667 31.878 31.700 -0.814 0.000 0.931 339 R N 0.613 120.972 120.500 -0.235 0.000 2.750 339 R HA 0.475 4.684 4.340 -0.218 0.000 0.281 339 R C -2.580 173.671 176.300 -0.081 0.000 0.972 339 R CA -2.226 53.799 56.100 -0.126 0.000 0.912 339 R CB 2.228 32.469 30.300 -0.098 0.000 1.187 339 R HN 0.025 nan 8.270 nan 0.000 0.464 340 P HA 0.126 nan 4.420 nan 0.000 0.278 340 P C -0.134 177.151 177.300 -0.024 0.000 1.266 340 P CA -0.238 62.846 63.100 -0.028 0.000 0.807 340 P CB 0.692 32.382 31.700 -0.018 0.000 1.094 341 T N -1.029 113.516 114.554 -0.016 0.000 2.770 341 T HA 0.226 4.445 4.350 -0.218 0.000 0.281 341 T C 1.426 176.118 174.700 -0.014 0.000 0.981 341 T CA -0.602 61.489 62.100 -0.015 0.000 0.955 341 T CB 0.402 69.264 68.868 -0.010 0.000 1.060 341 T HN 0.205 nan 8.240 nan 0.000 0.531 342 R N 0.129 120.620 120.500 -0.015 0.000 2.193 342 R HA 0.175 4.384 4.340 -0.218 0.000 0.213 342 R C 2.493 178.785 176.300 -0.014 0.000 1.055 342 R CA 1.076 57.167 56.100 -0.015 0.000 0.995 342 R CB -1.623 28.667 30.300 -0.016 0.000 0.893 342 R HN 0.808 nan 8.270 nan 0.000 0.459 343 A N 1.550 124.362 122.820 -0.014 0.000 1.897 343 A HA -0.134 4.054 4.320 -0.218 0.000 0.215 343 A C 1.959 179.536 177.584 -0.011 0.000 1.181 343 A CA 1.103 53.131 52.037 -0.015 0.000 0.620 343 A CB -0.219 18.772 19.000 -0.014 0.000 0.821 343 A HN 0.316 nan 8.150 nan 0.000 0.443 344 E N -0.437 119.758 120.200 -0.008 0.000 2.106 344 E HA -0.083 4.136 4.350 -0.218 0.000 0.192 344 E C 2.103 178.701 176.600 -0.003 0.000 0.984 344 E CA 0.713 57.111 56.400 -0.004 0.000 0.806 344 E CB -0.361 29.338 29.700 -0.002 0.000 0.750 344 E HN 0.590 nan 8.360 nan 0.000 0.458 345 G N 0.899 109.696 108.800 -0.006 0.000 2.421 345 G HA2 -0.326 3.503 3.960 -0.218 0.000 0.216 345 G HA3 -0.326 3.503 3.960 -0.218 0.000 0.216 345 G C 1.663 176.562 174.900 -0.001 0.000 1.171 345 G CA 0.969 46.067 45.100 -0.004 0.000 0.775 345 G HN 0.288 nan 8.290 nan 0.000 0.543 346 S N 0.369 116.066 115.700 -0.004 0.000 2.368 346 S HA -0.181 4.158 4.470 -0.218 0.000 0.225 346 S C 2.081 176.681 174.600 -0.000 0.000 1.030 346 S CA 2.074 60.271 58.200 -0.004 0.000 0.999 346 S CB -0.487 62.706 63.200 -0.012 0.000 0.844 346 S HN 0.444 nan 8.310 nan 0.000 0.459 347 D N 0.251 120.649 120.400 -0.003 0.000 2.092 347 D HA -0.103 4.406 4.640 -0.218 0.000 0.193 347 D C 1.925 178.228 176.300 0.005 0.000 0.994 347 D CA 1.681 55.681 54.000 -0.000 0.000 0.828 347 D CB -0.392 40.407 40.800 -0.002 0.000 0.963 347 D HN 0.286 nan 8.370 nan 0.000 0.450 348 V N 0.764 120.681 119.914 0.005 0.000 2.332 348 V HA -0.257 3.732 4.120 -0.218 0.000 0.248 348 V C 2.574 178.677 176.094 0.014 0.000 1.055 348 V CA 1.930 64.235 62.300 0.007 0.000 1.038 348 V CB -1.044 30.783 31.823 0.008 0.000 0.651 348 V HN 0.379 nan 8.190 nan 0.000 0.450 349 A N 0.121 122.951 122.820 0.017 0.000 1.877 349 A HA -0.229 3.960 4.320 -0.218 0.000 0.216 349 A C 2.091 179.694 177.584 0.032 0.000 1.186 349 A CA 1.996 54.048 52.037 0.026 0.000 0.620 349 A CB -0.654 18.360 19.000 0.024 0.000 0.822 349 A HN 0.578 nan 8.150 nan 0.000 0.443 350 N N 0.151 118.867 118.700 0.026 0.000 2.309 350 N HA -0.052 4.557 4.740 -0.218 0.000 0.182 350 N C 1.826 177.353 175.510 0.028 0.000 1.018 350 N CA 1.210 54.279 53.050 0.032 0.000 0.876 350 N CB -0.353 38.149 38.487 0.025 0.000 0.972 350 N HN 0.481 nan 8.380 nan 0.000 0.434 351 A N 0.556 123.388 122.820 0.019 0.000 1.930 351 A HA -0.057 4.132 4.320 -0.218 0.000 0.217 351 A C 2.470 180.063 177.584 0.015 0.000 1.175 351 A CA 1.055 53.098 52.037 0.010 0.000 0.627 351 A CB -0.568 18.431 19.000 -0.000 0.000 0.815 351 A HN 0.090 nan 8.150 nan 0.000 0.443 352 V N 0.301 120.230 119.914 0.025 0.000 2.307 352 V HA -0.227 3.762 4.120 -0.218 0.000 0.245 352 V C 2.529 178.650 176.094 0.044 0.000 1.045 352 V CA 1.835 64.156 62.300 0.035 0.000 1.024 352 V CB -0.781 31.070 31.823 0.046 0.000 0.651 352 V HN 0.571 nan 8.190 nan 0.000 0.449 353 L N -0.269 120.985 121.223 0.050 0.000 2.131 353 L HA -0.171 4.038 4.340 -0.218 0.000 0.210 353 L C 2.333 179.226 176.870 0.039 0.000 1.092 353 L CA 1.381 56.257 54.840 0.060 0.000 0.759 353 L CB -0.826 41.285 42.059 0.087 0.000 0.903 353 L HN 0.341 nan 8.230 nan 0.000 0.435 354 D N 0.282 120.698 120.400 0.026 0.000 2.144 354 D HA -0.099 4.410 4.640 -0.218 0.000 0.199 354 D C 1.639 177.942 176.300 0.003 0.000 0.984 354 D CA 1.717 55.722 54.000 0.008 0.000 0.834 354 D CB 0.103 40.906 40.800 0.003 0.000 0.955 354 D HN 0.461 nan 8.370 nan 0.000 0.465 355 G N -0.601 108.207 108.800 0.013 0.000 2.174 355 G HA2 0.015 3.844 3.960 -0.218 0.000 0.140 355 G HA3 0.015 3.844 3.960 -0.218 0.000 0.140 355 G C 0.187 175.092 174.900 0.008 0.000 1.031 355 G CA 0.066 45.176 45.100 0.018 0.000 0.728 355 G HN 0.502 nan 8.290 nan 0.000 0.496 356 A N 0.382 123.202 122.820 0.000 0.000 2.492 356 A HA 0.526 4.714 4.320 -0.218 0.000 0.254 356 A C 1.183 178.760 177.584 -0.012 0.000 1.091 356 A CA 0.755 52.782 52.037 -0.016 0.000 0.768 356 A CB 0.277 19.264 19.000 -0.022 0.000 1.028 356 A HN 0.244 nan 8.150 nan 0.000 0.498 357 D N 0.828 121.208 120.400 -0.033 0.000 2.117 357 D HA -0.036 4.473 4.640 -0.218 0.000 0.198 357 D C 0.095 176.379 176.300 -0.028 0.000 0.982 357 D CA 1.373 55.354 54.000 -0.031 0.000 0.828 357 D CB 0.175 40.922 40.800 -0.088 0.000 0.967 357 D HN 0.571 nan 8.370 nan 0.000 0.464 358 C N 0.541 119.814 119.300 -0.045 0.000 2.898 358 C HA 0.591 4.920 4.460 -0.218 0.000 0.304 358 C C -0.132 174.832 174.990 -0.043 0.000 1.237 358 C CA -1.066 57.929 59.018 -0.037 0.000 1.529 358 C CB 1.889 29.608 27.740 -0.036 0.000 2.021 358 C HN 0.160 nan 8.230 nan 0.000 0.474 359 I N 0.317 120.869 120.570 -0.030 0.000 2.603 359 I HA 0.778 4.817 4.170 -0.218 0.000 0.300 359 I C -0.765 175.338 176.117 -0.024 0.000 1.017 359 I CA -0.757 60.525 61.300 -0.029 0.000 1.098 359 I CB 1.669 39.660 38.000 -0.015 0.000 1.279 359 I HN 0.686 nan 8.210 nan 0.000 0.437 360 M N 5.237 124.821 119.600 -0.027 0.000 2.602 360 M HA 0.638 4.986 4.480 -0.218 0.000 0.312 360 M C -1.898 174.405 176.300 0.006 0.000 1.181 360 M CA -0.751 54.543 55.300 -0.010 0.000 0.910 360 M CB 2.598 35.178 32.600 -0.034 0.000 1.723 360 M HN 0.630 nan 8.290 nan 0.000 0.459 361 L N 1.813 123.052 121.223 0.027 0.000 2.365 361 L HA 0.539 4.748 4.340 -0.218 0.000 0.273 361 L C -0.323 176.579 176.870 0.053 0.000 1.000 361 L CA -0.315 54.546 54.840 0.036 0.000 0.819 361 L CB 2.236 44.318 42.059 0.038 0.000 1.284 361 L HN 0.821 nan 8.230 nan 0.000 0.418 362 S N 0.842 116.575 115.700 0.054 0.000 3.128 362 S HA 0.169 4.508 4.470 -0.218 0.000 0.171 362 S C 1.576 176.219 174.600 0.072 0.000 0.707 362 S CA 0.403 58.646 58.200 0.071 0.000 0.851 362 S CB -0.292 62.948 63.200 0.067 0.000 0.872 362 S HN 0.848 nan 8.310 nan 0.000 0.724 363 G N 1.595 110.435 108.800 0.066 0.000 2.469 363 G HA2 -0.239 3.590 3.960 -0.218 0.000 0.219 363 G HA3 -0.239 3.590 3.960 -0.218 0.000 0.219 363 G C 1.062 175.996 174.900 0.056 0.000 1.150 363 G CA 1.454 46.590 45.100 0.060 0.000 0.763 363 G HN 0.533 nan 8.290 nan 0.000 0.561 364 E N 0.050 120.284 120.200 0.057 0.000 2.147 364 E HA -0.149 4.070 4.350 -0.218 0.000 0.199 364 E C 2.710 179.347 176.600 0.062 0.000 1.005 364 E CA 2.003 58.441 56.400 0.063 0.000 0.810 364 E CB -0.377 29.358 29.700 0.059 0.000 0.736 364 E HN 0.643 nan 8.360 nan 0.000 0.460 365 T N -3.410 111.179 114.554 0.058 0.000 2.990 365 T HA 0.440 4.659 4.350 -0.218 0.000 0.250 365 T C 1.834 176.568 174.700 0.056 0.000 1.041 365 T CA 0.200 62.333 62.100 0.055 0.000 1.010 365 T CB 0.315 69.215 68.868 0.054 0.000 1.003 365 T HN 0.152 nan 8.240 nan 0.000 0.499 366 A N 3.103 125.962 122.820 0.064 0.000 1.898 366 A HA 0.168 4.356 4.320 -0.218 0.000 0.214 366 A C 2.124 179.738 177.584 0.049 0.000 1.183 366 A CA 1.313 53.392 52.037 0.070 0.000 0.622 366 A CB -0.225 18.829 19.000 0.090 0.000 0.824 366 A HN 0.701 nan 8.150 nan 0.000 0.444 367 K N -1.902 118.520 120.400 0.036 0.000 2.554 367 K HA 0.290 4.479 4.320 -0.218 0.000 0.211 367 K C 0.793 177.395 176.600 0.003 0.000 1.226 367 K CA 0.272 56.568 56.287 0.014 0.000 1.025 367 K CB -0.049 32.456 32.500 0.007 0.000 1.021 367 K HN 0.231 nan 8.250 nan 0.000 0.600 368 G N 1.036 109.845 108.800 0.015 0.000 2.651 368 G HA2 0.044 3.873 3.960 -0.218 0.000 0.260 368 G HA3 0.044 3.873 3.960 -0.218 0.000 0.260 368 G C -0.195 174.669 174.900 -0.062 0.000 1.216 368 G CA -0.278 44.827 45.100 0.009 0.000 0.913 368 G HN 0.139 nan 8.290 nan 0.000 0.535 369 D N -1.092 119.219 120.400 -0.149 0.000 2.349 369 D HA 0.031 4.540 4.640 -0.218 0.000 0.215 369 D C -0.095 175.763 176.300 -0.736 0.000 1.016 369 D CA 0.899 54.627 54.000 -0.452 0.000 0.870 369 D CB 0.298 40.692 40.800 -0.676 0.000 0.917 369 D HN 0.398 nan 8.370 nan 0.000 0.524 370 Y N -0.274 120.034 120.300 0.015 0.000 2.577 370 Y HA 0.204 4.621 4.550 -0.221 0.000 0.307 370 Y C -1.594 174.315 175.900 0.015 0.000 0.940 370 Y CA -1.756 56.352 58.100 0.014 0.000 1.132 370 Y CB 0.941 39.408 38.460 0.012 0.000 1.184 370 Y HN -0.101 nan 8.280 nan 0.000 0.611 371 P HA -0.227 nan 4.420 nan 0.000 0.215 371 P C 1.505 178.851 177.300 0.075 0.000 1.157 371 P CA 1.618 64.762 63.100 0.073 0.000 0.874 371 P CB 0.595 32.320 31.700 0.042 0.000 0.790 372 L N -0.784 120.484 121.223 0.075 0.000 2.083 372 L HA -0.166 4.043 4.340 -0.218 0.000 0.209 372 L C 2.676 179.587 176.870 0.069 0.000 1.083 372 L CA 1.637 56.515 54.840 0.064 0.000 0.752 372 L CB -0.946 41.150 42.059 0.060 0.000 0.899 372 L HN -0.058 nan 8.230 nan 0.000 0.433 373 E N 0.177 120.439 120.200 0.104 0.000 2.072 373 E HA -0.151 4.068 4.350 -0.218 0.000 0.191 373 E C 2.273 178.905 176.600 0.053 0.000 0.985 373 E CA 1.228 57.673 56.400 0.074 0.000 0.801 373 E CB -0.304 29.443 29.700 0.078 0.000 0.750 373 E HN 0.424 nan 8.360 nan 0.000 0.452 374 A N 0.542 123.407 122.820 0.075 0.000 1.873 374 A HA -0.216 3.973 4.320 -0.218 0.000 0.218 374 A C 2.487 180.093 177.584 0.036 0.000 1.193 374 A CA 1.813 53.882 52.037 0.054 0.000 0.629 374 A CB -0.956 18.086 19.000 0.070 0.000 0.826 374 A HN 0.158 nan 8.150 nan 0.000 0.447 375 V N -0.161 119.774 119.914 0.036 0.000 2.343 375 V HA -0.273 3.716 4.120 -0.218 0.000 0.247 375 V C 2.630 178.733 176.094 0.014 0.000 1.051 375 V CA 2.317 64.629 62.300 0.021 0.000 1.036 375 V CB -0.851 30.983 31.823 0.017 0.000 0.654 375 V HN 0.532 nan 8.190 nan 0.000 0.451 376 R N -0.835 119.676 120.500 0.017 0.000 2.120 376 R HA -0.161 4.048 4.340 -0.218 0.000 0.234 376 R C 2.203 178.509 176.300 0.010 0.000 1.123 376 R CA 1.692 57.799 56.100 0.012 0.000 0.975 376 R CB -0.400 29.909 30.300 0.014 0.000 0.866 376 R HN 0.394 nan 8.270 nan 0.000 0.446 377 M N 0.864 120.470 119.600 0.011 0.000 2.229 377 M HA -0.130 4.219 4.480 -0.218 0.000 0.264 377 M C 1.796 178.102 176.300 0.009 0.000 1.063 377 M CA 1.714 57.018 55.300 0.006 0.000 1.114 377 M CB 0.048 32.649 32.600 0.002 0.000 1.387 377 M HN 0.036 nan 8.290 nan 0.000 0.420 378 Q N -0.749 119.057 119.800 0.010 0.000 2.123 378 Q HA -0.169 4.040 4.340 -0.218 0.000 0.199 378 Q C 1.895 177.902 176.000 0.012 0.000 0.966 378 Q CA 1.624 57.433 55.803 0.010 0.000 0.845 378 Q CB -0.391 28.351 28.738 0.007 0.000 0.907 378 Q HN 0.682 nan 8.270 nan 0.000 0.439 379 N N 0.825 119.531 118.700 0.010 0.000 2.069 379 N HA -0.178 4.431 4.740 -0.218 0.000 0.191 379 N C 1.673 177.197 175.510 0.024 0.000 1.031 379 N CA 1.187 54.246 53.050 0.014 0.000 0.852 379 N CB -0.149 38.343 38.487 0.009 0.000 1.018 379 N HN 0.124 nan 8.380 nan 0.000 0.423 380 L N -0.040 121.195 121.223 0.019 0.000 1.994 380 L HA -0.105 4.104 4.340 -0.218 0.000 0.208 380 L C 2.295 179.180 176.870 0.026 0.000 1.071 380 L CA 1.030 55.883 54.840 0.022 0.000 0.745 380 L CB -0.502 41.565 42.059 0.014 0.000 0.892 380 L HN 0.241 nan 8.230 nan 0.000 0.431 381 I N -0.002 120.580 120.570 0.021 0.000 2.163 381 I HA -0.313 3.726 4.170 -0.218 0.000 0.243 381 I C 2.836 178.973 176.117 0.034 0.000 1.085 381 I CA 1.286 62.600 61.300 0.023 0.000 1.347 381 I CB -0.555 37.455 38.000 0.017 0.000 1.044 381 I HN 0.219 nan 8.210 nan 0.000 0.408 382 A N 0.643 123.484 122.820 0.034 0.000 1.908 382 A HA -0.244 3.945 4.320 -0.218 0.000 0.218 382 A C 2.418 180.040 177.584 0.064 0.000 1.181 382 A CA 1.736 53.800 52.037 0.044 0.000 0.627 382 A CB -0.634 18.387 19.000 0.036 0.000 0.818 382 A HN 0.308 nan 8.150 nan 0.000 0.445 383 R N -0.644 119.895 120.500 0.065 0.000 2.070 383 R HA -0.123 4.086 4.340 -0.218 0.000 0.233 383 R C 2.240 178.589 176.300 0.082 0.000 1.137 383 R CA 1.515 57.665 56.100 0.083 0.000 0.945 383 R CB -0.264 30.080 30.300 0.075 0.000 0.845 383 R HN 0.537 nan 8.270 nan 0.000 0.430 384 E N 0.256 120.493 120.200 0.063 0.000 2.085 384 E HA -0.207 4.012 4.350 -0.218 0.000 0.194 384 E C 1.959 178.601 176.600 0.069 0.000 0.994 384 E CA 1.399 57.834 56.400 0.059 0.000 0.801 384 E CB -0.259 29.465 29.700 0.040 0.000 0.743 384 E HN 0.371 nan 8.360 nan 0.000 0.453 385 A N 1.426 124.286 122.820 0.067 0.000 1.883 385 A HA -0.240 3.949 4.320 -0.218 0.000 0.217 385 A C 2.062 179.706 177.584 0.100 0.000 1.186 385 A CA 1.844 53.925 52.037 0.075 0.000 0.624 385 A CB -0.561 18.477 19.000 0.063 0.000 0.822 385 A HN 0.208 nan 8.150 nan 0.000 0.444 386 E N -0.267 120.001 120.200 0.114 0.000 2.118 386 E HA -0.088 4.131 4.350 -0.218 0.000 0.195 386 E C 2.156 178.875 176.600 0.197 0.000 0.992 386 E CA 1.126 57.618 56.400 0.155 0.000 0.804 386 E CB -0.285 29.516 29.700 0.168 0.000 0.741 386 E HN 0.633 nan 8.360 nan 0.000 0.458 387 A N 0.818 123.741 122.820 0.171 0.000 2.014 387 A HA 0.054 4.242 4.320 -0.218 0.000 0.218 387 A C 2.179 179.879 177.584 0.194 0.000 1.163 387 A CA 1.280 53.431 52.037 0.190 0.000 0.652 387 A CB -0.243 18.840 19.000 0.139 0.000 0.808 387 A HN 0.258 nan 8.150 nan 0.000 0.449 388 A N -0.634 122.280 122.820 0.156 0.000 2.251 388 A HA 0.409 4.598 4.320 -0.218 0.000 0.209 388 A C 0.766 178.507 177.584 0.262 0.000 1.187 388 A CA -0.319 51.820 52.037 0.170 0.000 0.823 388 A CB -0.431 18.627 19.000 0.097 0.000 0.846 388 A HN 0.452 nan 8.150 nan 0.000 0.486 389 I N -0.600 120.051 120.570 0.135 0.000 2.754 389 I HA -0.055 3.984 4.170 -0.218 0.000 0.285 389 I C 0.274 176.349 176.117 -0.071 0.000 1.166 389 I CA -0.017 61.265 61.300 -0.031 0.000 1.417 389 I CB 0.426 38.232 38.000 -0.322 0.000 1.382 389 I HN 0.332 nan 8.210 nan 0.000 0.588 390 Y N 6.096 126.222 120.300 -0.290 0.000 2.907 390 Y HA 0.201 4.619 4.550 -0.220 0.000 0.332 390 Y C 1.348 177.108 175.900 -0.234 0.000 1.211 390 Y CA -0.724 57.130 58.100 -0.409 0.000 1.387 390 Y CB -0.583 37.535 38.460 -0.570 0.000 1.396 390 Y HN 0.473 nan 8.280 nan 0.000 0.519 391 H N 1.975 121.013 119.070 -0.054 0.000 2.426 391 H HA -0.196 4.227 4.556 -0.220 0.000 0.298 391 H C 1.926 177.073 175.328 -0.302 0.000 1.107 391 H CA 1.548 57.534 56.048 -0.104 0.000 1.298 391 H CB 0.088 29.841 29.762 -0.016 0.000 1.377 391 H HN 0.514 nan 8.280 nan 0.000 0.519 392 L N 1.215 122.186 121.223 -0.420 0.000 1.956 392 L HA -0.243 3.966 4.340 -0.218 0.000 0.216 392 L C 2.748 179.384 176.870 -0.391 0.000 1.073 392 L CA 1.943 56.510 54.840 -0.456 0.000 0.762 392 L CB -0.880 40.821 42.059 -0.596 0.000 0.889 392 L HN 0.225 nan 8.230 nan 0.000 0.433 393 Q N -1.494 117.942 119.800 -0.607 0.000 2.079 393 Q HA -0.225 3.984 4.340 -0.218 0.000 0.200 393 Q C 2.264 178.170 176.000 -0.156 0.000 0.974 393 Q CA 1.719 57.333 55.803 -0.315 0.000 0.840 393 Q CB -0.230 28.358 28.738 -0.249 0.000 0.898 393 Q HN 0.436 nan 8.270 nan 0.000 0.430 394 L N 0.359 121.508 121.223 -0.124 0.000 1.971 394 L HA -0.199 4.010 4.340 -0.218 0.000 0.215 394 L C 2.087 179.038 176.870 0.136 0.000 1.072 394 L CA 2.009 56.859 54.840 0.017 0.000 0.758 394 L CB -1.006 41.087 42.059 0.057 0.000 0.889 394 L HN 0.403 nan 8.230 nan 0.000 0.433 395 F N -0.068 119.884 119.950 0.004 0.000 2.102 395 F HA -0.255 4.140 4.527 -0.220 0.000 0.298 395 F C 2.604 178.422 175.800 0.030 0.000 1.105 395 F CA 1.775 59.818 58.000 0.072 0.000 1.239 395 F CB -0.183 38.816 39.000 -0.002 0.000 0.991 395 F HN 0.294 nan 8.300 nan 0.000 0.474 396 E N 0.837 120.927 120.200 -0.182 0.000 2.070 396 E HA -0.274 3.945 4.350 -0.218 0.000 0.197 396 E C 1.947 178.435 176.600 -0.186 0.000 1.004 396 E CA 2.060 58.292 56.400 -0.280 0.000 0.805 396 E CB -0.310 29.281 29.700 -0.182 0.000 0.744 396 E HN 0.632 nan 8.360 nan 0.000 0.451 397 E N 0.326 120.468 120.200 -0.098 0.000 2.072 397 E HA -0.138 4.081 4.350 -0.218 0.000 0.191 397 E C 2.483 179.068 176.600 -0.025 0.000 0.985 397 E CA 0.765 57.130 56.400 -0.058 0.000 0.801 397 E CB -0.134 29.540 29.700 -0.043 0.000 0.750 397 E HN 0.300 nan 8.360 nan 0.000 0.452 398 L N 0.662 121.900 121.223 0.024 0.000 2.079 398 L HA -0.192 4.017 4.340 -0.218 0.000 0.210 398 L C 2.630 179.567 176.870 0.111 0.000 1.081 398 L CA 1.187 56.081 54.840 0.091 0.000 0.752 398 L CB -0.307 41.876 42.059 0.208 0.000 0.896 398 L HN 0.064 nan 8.230 nan 0.000 0.433 399 R N -0.609 119.885 120.500 -0.010 0.000 2.115 399 R HA -0.149 4.060 4.340 -0.218 0.000 0.226 399 R C 2.386 178.652 176.300 -0.056 0.000 1.100 399 R CA 0.914 56.968 56.100 -0.077 0.000 0.980 399 R CB -0.157 29.888 30.300 -0.426 0.000 0.875 399 R HN 0.161 nan 8.270 nan 0.000 0.445 400 R N 1.221 121.677 120.500 -0.073 0.000 2.057 400 R HA -0.018 4.191 4.340 -0.218 0.000 0.229 400 R C 1.919 178.210 176.300 -0.014 0.000 1.136 400 R CA 1.381 57.451 56.100 -0.050 0.000 0.952 400 R CB -0.536 29.730 30.300 -0.056 0.000 0.848 400 R HN 0.141 nan 8.270 nan 0.000 0.430 401 L N 0.564 121.785 121.223 -0.003 0.000 2.465 401 L HA 0.189 4.398 4.340 -0.218 0.000 0.224 401 L C 0.572 177.458 176.870 0.027 0.000 1.145 401 L CA 0.193 55.038 54.840 0.008 0.000 0.834 401 L CB -0.408 41.654 42.059 0.004 0.000 0.944 401 L HN 0.175 nan 8.230 nan 0.000 0.451 402 A N 0.555 123.408 122.820 0.055 0.000 2.366 402 A HA 0.478 4.667 4.320 -0.218 0.000 0.272 402 A C -2.036 175.591 177.584 0.072 0.000 1.135 402 A CA -1.190 50.899 52.037 0.086 0.000 0.804 402 A CB -0.206 18.916 19.000 0.204 0.000 1.064 402 A HN -0.033 nan 8.150 nan 0.000 0.499 403 P HA 0.223 nan 4.420 nan 0.000 0.270 403 P C -0.656 176.677 177.300 0.054 0.000 1.227 403 P CA -0.117 63.011 63.100 0.047 0.000 0.788 403 P CB 0.183 31.908 31.700 0.041 0.000 0.926 404 I N -0.676 119.916 120.570 0.038 0.000 2.428 404 I HA 0.465 4.504 4.170 -0.218 0.000 0.289 404 I C 0.801 176.941 176.117 0.039 0.000 1.019 404 I CA 0.137 61.458 61.300 0.034 0.000 1.351 404 I CB 0.398 38.410 38.000 0.021 0.000 1.412 404 I HN 0.165 nan 8.210 nan 0.000 0.513 405 T N 1.945 116.525 114.554 0.044 0.000 2.907 405 T HA 0.561 4.780 4.350 -0.218 0.000 0.290 405 T C 0.669 175.390 174.700 0.036 0.000 1.066 405 T CA 0.003 62.130 62.100 0.045 0.000 1.012 405 T CB 1.365 70.271 68.868 0.063 0.000 1.184 405 T HN 0.741 nan 8.240 nan 0.000 0.522 406 S N 0.669 116.388 115.700 0.033 0.000 2.540 406 S HA 0.212 4.551 4.470 -0.218 0.000 0.222 406 S C 0.263 174.881 174.600 0.030 0.000 1.008 406 S CA -0.307 57.908 58.200 0.025 0.000 0.939 406 S CB -0.018 63.192 63.200 0.017 0.000 0.865 406 S HN 0.732 nan 8.310 nan 0.000 0.499 407 D N 3.379 123.803 120.400 0.041 0.000 2.371 407 D HA 0.261 4.770 4.640 -0.218 0.000 0.256 407 D C -1.663 174.670 176.300 0.055 0.000 1.193 407 D CA -1.899 52.130 54.000 0.049 0.000 0.881 407 D CB 1.385 42.222 40.800 0.060 0.000 1.143 407 D HN -0.015 nan 8.370 nan 0.000 0.473 408 P HA -0.152 nan 4.420 nan 0.000 0.215 408 P C 1.331 178.670 177.300 0.066 0.000 1.157 408 P CA 2.122 65.256 63.100 0.056 0.000 0.868 408 P CB -0.006 31.730 31.700 0.061 0.000 0.788 409 T N -2.289 112.313 114.554 0.080 0.000 2.788 409 T HA -0.200 4.019 4.350 -0.218 0.000 0.268 409 T C 1.830 176.580 174.700 0.083 0.000 1.044 409 T CA 1.486 63.632 62.100 0.077 0.000 1.139 409 T CB -0.974 67.941 68.868 0.078 0.000 0.867 409 T HN 0.066 nan 8.240 nan 0.000 0.454 410 E N 2.217 122.475 120.200 0.097 0.000 2.085 410 E HA -0.036 4.183 4.350 -0.218 0.000 0.194 410 E C 2.306 178.974 176.600 0.113 0.000 0.994 410 E CA 1.476 57.957 56.400 0.136 0.000 0.801 410 E CB -0.862 28.916 29.700 0.130 0.000 0.743 410 E HN 0.624 nan 8.360 nan 0.000 0.453 411 A N -0.458 122.405 122.820 0.071 0.000 1.873 411 A HA -0.144 4.045 4.320 -0.218 0.000 0.215 411 A C 2.457 180.055 177.584 0.023 0.000 1.186 411 A CA 2.006 54.066 52.037 0.037 0.000 0.616 411 A CB -1.056 17.963 19.000 0.032 0.000 0.823 411 A HN 0.373 nan 8.150 nan 0.000 0.442 412 T N 0.493 115.068 114.554 0.034 0.000 2.759 412 T HA -0.049 4.170 4.350 -0.218 0.000 0.269 412 T C 2.151 176.860 174.700 0.014 0.000 1.042 412 T CA 1.537 63.651 62.100 0.023 0.000 1.140 412 T CB -0.414 68.474 68.868 0.032 0.000 0.864 412 T HN 0.590 nan 8.240 nan 0.000 0.455 413 A N 1.020 123.865 122.820 0.042 0.000 1.898 413 A HA -0.023 4.166 4.320 -0.218 0.000 0.216 413 A C 2.564 180.140 177.584 -0.014 0.000 1.181 413 A CA 1.341 53.415 52.037 0.062 0.000 0.620 413 A CB -0.834 18.270 19.000 0.173 0.000 0.819 413 A HN 0.385 nan 8.150 nan 0.000 0.442 414 V N -0.117 119.722 119.914 -0.125 0.000 2.453 414 V HA -0.092 3.897 4.120 -0.218 0.000 0.247 414 V C 2.767 178.805 176.094 -0.093 0.000 1.048 414 V CA 1.588 63.695 62.300 -0.321 0.000 1.049 414 V CB -1.547 30.018 31.823 -0.429 0.000 0.672 414 V HN 0.571 nan 8.190 nan 0.000 0.457 415 G N 0.138 108.908 108.800 -0.049 0.000 2.418 415 G HA2 -0.211 3.618 3.960 -0.218 0.000 0.217 415 G HA3 -0.211 3.618 3.960 -0.218 0.000 0.217 415 G C 1.763 176.643 174.900 -0.033 0.000 1.158 415 G CA 1.082 46.171 45.100 -0.018 0.000 0.771 415 G HN 0.599 nan 8.290 nan 0.000 0.545 416 A N 0.021 122.810 122.820 -0.051 0.000 1.933 416 A HA 0.090 4.279 4.320 -0.218 0.000 0.218 416 A C 2.575 180.075 177.584 -0.141 0.000 1.175 416 A CA 1.851 53.840 52.037 -0.080 0.000 0.628 416 A CB -0.487 18.472 19.000 -0.069 0.000 0.814 416 A HN 0.274 nan 8.150 nan 0.000 0.444 417 V N -0.160 119.658 119.914 -0.160 0.000 2.453 417 V HA -0.169 3.820 4.120 -0.218 0.000 0.247 417 V C 2.539 178.450 176.094 -0.306 0.000 1.048 417 V CA 2.158 64.264 62.300 -0.323 0.000 1.049 417 V CB -0.592 31.051 31.823 -0.301 0.000 0.672 417 V HN 0.683 nan 8.190 nan 0.000 0.457 418 E N 1.305 121.473 120.200 -0.055 0.000 2.051 418 E HA -0.174 4.045 4.350 -0.218 0.000 0.192 418 E C 2.142 178.774 176.600 0.052 0.000 0.991 418 E CA 1.790 58.265 56.400 0.124 0.000 0.799 418 E CB -0.518 29.299 29.700 0.195 0.000 0.748 418 E HN 0.477 nan 8.360 nan 0.000 0.449 419 A N 0.304 123.111 122.820 -0.021 0.000 1.902 419 A HA -0.181 4.008 4.320 -0.218 0.000 0.217 419 A C 2.407 179.940 177.584 -0.085 0.000 1.181 419 A CA 2.298 54.312 52.037 -0.038 0.000 0.623 419 A CB -1.111 17.858 19.000 -0.052 0.000 0.818 419 A HN 0.410 nan 8.150 nan 0.000 0.443 420 S N -1.594 113.990 115.700 -0.193 0.000 2.507 420 S HA -0.049 4.290 4.470 -0.218 0.000 0.235 420 S C 1.610 176.025 174.600 -0.308 0.000 0.988 420 S CA 1.144 59.172 58.200 -0.286 0.000 0.944 420 S CB -0.656 62.297 63.200 -0.411 0.000 0.762 420 S HN 0.483 nan 8.310 nan 0.000 0.526 421 F N 1.257 121.113 119.950 -0.156 0.000 2.220 421 F HA 0.299 4.694 4.527 -0.220 0.000 0.290 421 F C 2.416 178.172 175.800 -0.073 0.000 1.080 421 F CA 0.570 58.488 58.000 -0.138 0.000 1.318 421 F CB -0.120 38.777 39.000 -0.172 0.000 1.063 421 F HN 0.169 nan 8.300 nan 0.000 0.498 422 K N 0.952 121.439 120.400 0.145 0.000 2.360 422 K HA -0.165 4.024 4.320 -0.218 0.000 0.201 422 K C 1.022 177.644 176.600 0.038 0.000 1.046 422 K CA 1.427 57.762 56.287 0.080 0.000 0.940 422 K CB -0.605 31.931 32.500 0.060 0.000 0.748 422 K HN 0.394 nan 8.250 nan 0.000 0.465 423 C N -2.679 116.627 119.300 0.010 0.000 3.101 423 C HA 0.440 4.769 4.460 -0.218 0.000 0.253 423 C C 0.407 175.383 174.990 -0.024 0.000 1.754 423 C CA -0.992 58.019 59.018 -0.011 0.000 1.756 423 C CB -1.802 25.919 27.740 -0.033 0.000 3.227 423 C HN 0.340 nan 8.230 nan 0.000 0.483 424 C N 3.659 122.956 119.300 -0.006 0.000 3.447 424 C HA -0.123 4.206 4.460 -0.218 0.000 0.270 424 C C 1.413 176.374 174.990 -0.050 0.000 1.417 424 C CA 1.426 60.437 59.018 -0.013 0.000 2.101 424 C CB -3.252 24.497 27.740 0.015 0.000 1.375 424 C HN 1.094 nan 8.230 nan 0.000 0.564 425 S N 0.192 115.834 115.700 -0.097 0.000 2.558 425 S HA 0.372 4.711 4.470 -0.218 0.000 0.288 425 S C 1.322 175.861 174.600 -0.102 0.000 1.318 425 S CA 0.322 58.448 58.200 -0.122 0.000 1.056 425 S CB 1.517 64.617 63.200 -0.167 0.000 0.853 425 S HN 0.973 nan 8.310 nan 0.000 0.505 426 G N 1.322 110.075 108.800 -0.079 0.000 2.813 426 G HA2 0.498 4.327 3.960 -0.218 0.000 0.209 426 G HA3 0.498 4.327 3.960 -0.218 0.000 0.209 426 G C 0.338 175.250 174.900 0.020 0.000 1.150 426 G CA 0.203 45.326 45.100 0.039 0.000 0.785 426 G HN 1.514 nan 8.290 nan 0.000 0.535 427 A N -0.901 121.851 122.820 -0.113 0.000 2.550 427 A HA 0.573 4.762 4.320 -0.218 0.000 0.295 427 A C -1.784 175.692 177.584 -0.180 0.000 1.001 427 A CA -0.694 51.249 52.037 -0.156 0.000 0.660 427 A CB 0.287 19.258 19.000 -0.049 0.000 1.308 427 A HN 0.146 nan 8.150 nan 0.000 0.426 428 I N 1.831 122.301 120.570 -0.168 0.000 2.390 428 I HA 0.345 4.384 4.170 -0.218 0.000 0.283 428 I C -0.719 175.335 176.117 -0.105 0.000 1.016 428 I CA -0.243 60.972 61.300 -0.141 0.000 1.151 428 I CB 1.155 39.072 38.000 -0.138 0.000 1.293 428 I HN 0.500 nan 8.210 nan 0.000 0.458 429 I N 7.051 127.566 120.570 -0.092 0.000 2.352 429 I HA 0.247 4.286 4.170 -0.218 0.000 0.290 429 I C -0.373 175.715 176.117 -0.048 0.000 1.036 429 I CA -0.419 60.848 61.300 -0.055 0.000 1.336 429 I CB 1.120 39.096 38.000 -0.040 0.000 1.407 429 I HN 0.179 nan 8.210 nan 0.000 0.497 430 V N 7.778 127.670 119.914 -0.037 0.000 2.448 430 V HA 0.324 4.313 4.120 -0.218 0.000 0.295 430 V C -0.264 175.808 176.094 -0.037 0.000 1.025 430 V CA -0.700 61.574 62.300 -0.044 0.000 0.859 430 V CB 1.793 33.582 31.823 -0.057 0.000 0.988 430 V HN 0.350 nan 8.190 nan 0.000 0.431 431 L N 4.519 125.717 121.223 -0.042 0.000 2.260 431 L HA 0.701 4.910 4.340 -0.218 0.000 0.289 431 L C 0.273 177.106 176.870 -0.061 0.000 1.057 431 L CA 0.751 55.566 54.840 -0.042 0.000 0.811 431 L CB 1.305 43.335 42.059 -0.049 0.000 1.184 431 L HN 0.828 nan 8.230 nan 0.000 0.429 432 T N 2.293 116.807 114.554 -0.066 0.000 2.956 432 T HA 0.306 4.525 4.350 -0.218 0.000 0.312 432 T C 0.512 175.164 174.700 -0.080 0.000 1.151 432 T CA -0.563 61.480 62.100 -0.094 0.000 1.024 432 T CB 1.306 70.089 68.868 -0.142 0.000 1.140 432 T HN 0.694 nan 8.240 nan 0.000 0.473 433 K N 1.618 121.969 120.400 -0.082 0.000 2.141 433 K HA 0.071 4.260 4.320 -0.218 0.000 0.202 433 K C 2.158 178.725 176.600 -0.055 0.000 1.045 433 K CA 1.370 57.622 56.287 -0.058 0.000 0.971 433 K CB -0.086 32.383 32.500 -0.053 0.000 0.795 433 K HN 0.592 nan 8.250 nan 0.000 0.459 434 S N -1.389 114.270 115.700 -0.069 0.000 2.446 434 S HA 0.151 4.490 4.470 -0.218 0.000 0.225 434 S C 1.475 176.022 174.600 -0.088 0.000 1.016 434 S CA 0.735 58.907 58.200 -0.048 0.000 0.943 434 S CB 0.515 63.697 63.200 -0.029 0.000 0.786 434 S HN 0.564 nan 8.310 nan 0.000 0.508 435 G N 1.726 110.390 108.800 -0.227 0.000 2.238 435 G HA2 -0.304 3.525 3.960 -0.218 0.000 0.217 435 G HA3 -0.304 3.525 3.960 -0.218 0.000 0.217 435 G C 0.906 175.183 174.900 -1.038 0.000 0.996 435 G CA 0.430 45.209 45.100 -0.534 0.000 0.632 435 G HN 0.540 nan 8.290 nan 0.000 0.503 436 R N 1.582 121.783 120.500 -0.498 0.000 2.115 436 R HA -0.190 4.019 4.340 -0.218 0.000 0.239 436 R C 2.979 179.118 176.300 -0.268 0.000 1.133 436 R CA 3.272 59.199 56.100 -0.289 0.000 0.935 436 R CB -0.550 29.713 30.300 -0.060 0.000 0.853 436 R HN 0.760 nan 8.270 nan 0.000 0.433 437 S N -0.058 115.525 115.700 -0.196 0.000 2.400 437 S HA -0.128 4.211 4.470 -0.218 0.000 0.232 437 S C 2.133 176.645 174.600 -0.146 0.000 1.025 437 S CA 1.060 59.190 58.200 -0.117 0.000 0.993 437 S CB -0.373 62.777 63.200 -0.083 0.000 0.808 437 S HN 0.540 nan 8.310 nan 0.000 0.478 438 A N 2.112 124.770 122.820 -0.270 0.000 1.929 438 A HA -0.051 4.138 4.320 -0.218 0.000 0.216 438 A C 2.049 179.513 177.584 -0.200 0.000 1.176 438 A CA 1.235 53.139 52.037 -0.222 0.000 0.628 438 A CB -0.907 17.946 19.000 -0.246 0.000 0.816 438 A HN 0.640 nan 8.150 nan 0.000 0.444 439 H N 0.022 118.911 119.070 -0.301 0.000 2.387 439 H HA -0.105 4.325 4.556 -0.211 0.000 0.299 439 H C 2.026 177.271 175.328 -0.139 0.000 1.090 439 H CA 1.667 57.444 56.048 -0.451 0.000 1.332 439 H CB -0.512 28.924 29.762 -0.542 0.000 1.386 439 H HN 0.667 nan 8.280 nan 0.000 0.516 440 Q N 0.103 119.928 119.800 0.042 0.000 2.167 440 Q HA -0.059 4.150 4.340 -0.218 0.000 0.202 440 Q C 2.462 178.549 176.000 0.146 0.000 0.970 440 Q CA 1.075 56.930 55.803 0.087 0.000 0.855 440 Q CB 0.201 28.996 28.738 0.095 0.000 0.911 440 Q HN 0.212 nan 8.270 nan 0.000 0.438 441 V N 0.657 120.634 119.914 0.105 0.000 2.323 441 V HA -0.209 3.780 4.120 -0.218 0.000 0.244 441 V C 2.264 178.447 176.094 0.149 0.000 1.041 441 V CA 1.629 64.014 62.300 0.142 0.000 1.025 441 V CB -0.937 30.912 31.823 0.044 0.000 0.656 441 V HN 0.369 nan 8.190 nan 0.000 0.451 442 A N 1.557 124.436 122.820 0.097 0.000 1.948 442 A HA -0.293 3.896 4.320 -0.218 0.000 0.220 442 A C 2.338 180.000 177.584 0.131 0.000 1.177 442 A CA 2.339 54.450 52.037 0.125 0.000 0.636 442 A CB -0.659 18.435 19.000 0.157 0.000 0.815 442 A HN 0.707 nan 8.150 nan 0.000 0.449 443 R N -2.241 118.302 120.500 0.072 0.000 2.193 443 R HA -0.142 4.067 4.340 -0.218 0.000 0.229 443 R C 1.196 177.426 176.300 -0.117 0.000 1.110 443 R CA 1.758 57.830 56.100 -0.046 0.000 0.988 443 R CB -0.570 29.634 30.300 -0.160 0.000 0.871 443 R HN 0.493 nan 8.270 nan 0.000 0.458 444 Y N 0.848 121.246 120.300 0.165 0.000 2.490 444 Y HA 0.243 4.664 4.550 -0.215 0.000 0.281 444 Y C 0.185 176.221 175.900 0.227 0.000 1.174 444 Y CA -0.151 58.091 58.100 0.236 0.000 1.295 444 Y CB 0.363 38.980 38.460 0.262 0.000 1.062 444 Y HN -0.043 nan 8.280 nan 0.000 0.522 445 R N -0.404 120.252 120.500 0.260 0.000 3.209 445 R HA -0.146 4.062 4.340 -0.218 0.000 0.252 445 R C -2.835 173.561 176.300 0.161 0.000 0.958 445 R CA 0.323 56.561 56.100 0.229 0.000 0.651 445 R CB -2.278 28.195 30.300 0.288 0.000 1.142 445 R HN 0.295 nan 8.270 nan 0.000 0.441 446 P HA -0.005 nan 4.420 nan 0.000 0.270 446 P C 0.666 177.771 177.300 -0.325 0.000 1.223 446 P CA -0.142 62.738 63.100 -0.367 0.000 0.785 446 P CB 0.674 32.151 31.700 -0.372 0.000 0.923 447 R N 2.278 122.416 120.500 -0.603 0.000 2.075 447 R HA 0.104 4.313 4.340 -0.218 0.000 0.226 447 R C 0.876 177.043 176.300 -0.222 0.000 1.114 447 R CA 0.985 56.842 56.100 -0.405 0.000 0.972 447 R CB -1.011 29.088 30.300 -0.335 0.000 0.869 447 R HN 0.594 nan 8.270 nan 0.000 0.437 448 A N 2.637 125.273 122.820 -0.307 0.000 2.462 448 A HA 0.292 4.480 4.320 -0.218 0.000 0.243 448 A C -2.187 175.302 177.584 -0.159 0.000 1.076 448 A CA -1.147 50.763 52.037 -0.212 0.000 0.773 448 A CB -0.300 18.549 19.000 -0.252 0.000 1.010 448 A HN 0.352 nan 8.150 nan 0.000 0.493 449 P HA 0.199 nan 4.420 nan 0.000 0.271 449 P C -0.771 176.421 177.300 -0.180 0.000 1.216 449 P CA 0.284 63.284 63.100 -0.167 0.000 0.771 449 P CB 0.498 31.792 31.700 -0.678 0.000 0.864 450 I N 4.618 125.210 120.570 0.037 0.000 2.291 450 I HA 0.253 4.292 4.170 -0.218 0.000 0.292 450 I C 0.775 176.924 176.117 0.053 0.000 1.064 450 I CA -0.534 60.772 61.300 0.010 0.000 1.269 450 I CB 0.214 38.238 38.000 0.041 0.000 1.418 450 I HN 0.127 nan 8.210 nan 0.000 0.485 451 I N 6.330 126.866 120.570 -0.055 0.000 2.301 451 I HA 0.291 4.330 4.170 -0.218 0.000 0.292 451 I C 0.631 176.764 176.117 0.027 0.000 1.046 451 I CA -0.186 61.111 61.300 -0.005 0.000 1.282 451 I CB 0.959 38.926 38.000 -0.054 0.000 1.409 451 I HN 0.586 nan 8.210 nan 0.000 0.484 452 A N 7.416 130.268 122.820 0.054 0.000 2.294 452 A HA 0.540 4.729 4.320 -0.218 0.000 0.316 452 A C -0.232 177.386 177.584 0.056 0.000 1.359 452 A CA -0.425 51.623 52.037 0.020 0.000 0.956 452 A CB 0.382 19.370 19.000 -0.020 0.000 1.155 452 A HN 0.484 nan 8.150 nan 0.000 0.544 453 V N 2.962 122.912 119.914 0.060 0.000 2.432 453 V HA 0.600 4.589 4.120 -0.218 0.000 0.271 453 V C 0.634 176.755 176.094 0.045 0.000 1.046 453 V CA 0.191 62.555 62.300 0.107 0.000 0.945 453 V CB 0.945 32.845 31.823 0.128 0.000 0.992 453 V HN 0.955 nan 8.190 nan 0.000 0.471 454 T N 4.290 118.873 114.554 0.048 0.000 2.868 454 T HA 0.422 4.641 4.350 -0.218 0.000 0.306 454 T C 0.518 175.216 174.700 -0.004 0.000 1.224 454 T CA -0.604 61.499 62.100 0.005 0.000 1.012 454 T CB 1.840 70.707 68.868 -0.002 0.000 1.221 454 T HN 0.624 nan 8.240 nan 0.000 0.499 455 R N 1.019 121.503 120.500 -0.027 0.000 2.265 455 R HA 0.213 4.422 4.340 -0.218 0.000 0.194 455 R C 0.559 176.849 176.300 -0.017 0.000 0.931 455 R CA -0.185 55.890 56.100 -0.042 0.000 1.032 455 R CB 0.171 30.438 30.300 -0.055 0.000 0.980 455 R HN 0.411 nan 8.270 nan 0.000 0.497 456 N N 2.354 121.051 118.700 -0.006 0.000 2.405 456 N HA 0.009 4.618 4.740 -0.218 0.000 0.260 456 N C -1.729 173.796 175.510 0.025 0.000 1.152 456 N CA -1.451 51.602 53.050 0.005 0.000 0.948 456 N CB 1.430 39.918 38.487 0.001 0.000 1.111 456 N HN -0.013 nan 8.380 nan 0.000 0.485 457 P HA -0.157 nan 4.420 nan 0.000 0.219 457 P C 1.038 178.373 177.300 0.059 0.000 1.150 457 P CA 1.110 64.248 63.100 0.063 0.000 0.814 457 P CB 0.496 32.234 31.700 0.064 0.000 0.787 458 Q N 0.261 120.086 119.800 0.041 0.000 2.167 458 Q HA -0.105 4.104 4.340 -0.218 0.000 0.202 458 Q C 2.261 178.290 176.000 0.048 0.000 0.970 458 Q CA 2.220 58.048 55.803 0.040 0.000 0.855 458 Q CB -0.538 28.217 28.738 0.028 0.000 0.911 458 Q HN 0.238 nan 8.270 nan 0.000 0.438 459 T N -2.104 112.475 114.554 0.041 0.000 2.985 459 T HA 0.115 4.334 4.350 -0.218 0.000 0.266 459 T C 1.677 176.396 174.700 0.033 0.000 1.076 459 T CA 0.813 62.942 62.100 0.048 0.000 1.135 459 T CB -0.139 68.741 68.868 0.020 0.000 0.890 459 T HN 0.325 nan 8.240 nan 0.000 0.480 460 A N 1.480 124.317 122.820 0.027 0.000 1.969 460 A HA 0.099 4.288 4.320 -0.218 0.000 0.218 460 A C 2.578 180.133 177.584 -0.047 0.000 1.169 460 A CA 1.005 53.047 52.037 0.008 0.000 0.635 460 A CB -0.471 18.568 19.000 0.064 0.000 0.810 460 A HN 0.560 nan 8.150 nan 0.000 0.445 461 R N -0.773 119.736 120.500 0.016 0.000 2.080 461 R HA -0.027 4.182 4.340 -0.218 0.000 0.222 461 R C 2.221 178.554 176.300 0.055 0.000 1.107 461 R CA 1.231 57.358 56.100 0.044 0.000 0.980 461 R CB -0.276 30.077 30.300 0.089 0.000 0.879 461 R HN 0.630 nan 8.270 nan 0.000 0.439 462 Q N 0.196 120.040 119.800 0.074 0.000 2.439 462 Q HA -0.037 4.172 4.340 -0.218 0.000 0.211 462 Q C 1.811 177.919 176.000 0.181 0.000 0.978 462 Q CA 1.005 56.882 55.803 0.124 0.000 0.897 462 Q CB 0.047 28.864 28.738 0.132 0.000 0.956 462 Q HN 0.314 nan 8.270 nan 0.000 0.483 463 A N 0.397 123.272 122.820 0.091 0.000 2.121 463 A HA -0.170 4.019 4.320 -0.218 0.000 0.218 463 A C 1.342 178.988 177.584 0.104 0.000 1.154 463 A CA 0.873 52.975 52.037 0.108 0.000 0.679 463 A CB -0.387 18.587 19.000 -0.043 0.000 0.795 463 A HN 0.342 nan 8.150 nan 0.000 0.458 464 H N -0.532 118.614 119.070 0.127 0.000 2.545 464 H HA 0.072 4.494 4.556 -0.223 0.000 0.282 464 H C 1.582 176.947 175.328 0.062 0.000 1.020 464 H CA 0.790 56.875 56.048 0.060 0.000 1.243 464 H CB -0.098 29.680 29.762 0.027 0.000 1.377 464 H HN 0.436 nan 8.280 nan 0.000 0.581 465 L N 0.104 121.444 121.223 0.195 0.000 2.551 465 L HA -0.074 4.135 4.340 -0.218 0.000 0.228 465 L C -0.179 176.576 176.870 -0.190 0.000 1.153 465 L CA 0.436 55.265 54.840 -0.020 0.000 0.851 465 L CB -0.032 41.941 42.059 -0.143 0.000 0.959 465 L HN 0.102 nan 8.230 nan 0.000 0.451 466 Y N -1.233 119.075 120.300 0.013 0.000 2.429 466 Y HA 0.433 4.869 4.550 -0.191 0.000 0.342 466 Y C 0.402 176.307 175.900 0.009 0.000 1.004 466 Y CA -1.406 56.699 58.100 0.009 0.000 1.075 466 Y CB 0.953 39.433 38.460 0.033 0.000 1.214 466 Y HN -0.172 nan 8.280 nan 0.000 0.455 467 R N 1.078 121.673 120.500 0.158 0.000 2.484 467 R HA 0.375 4.584 4.340 -0.218 0.000 0.293 467 R C 0.998 177.361 176.300 0.105 0.000 1.023 467 R CA 1.316 57.475 56.100 0.100 0.000 1.037 467 R CB -0.235 30.124 30.300 0.098 0.000 0.951 467 R HN 0.993 nan 8.270 nan 0.000 0.418 468 G N 4.139 112.967 108.800 0.046 0.000 2.160 468 G HA2 -0.270 3.559 3.960 -0.218 0.000 0.251 468 G HA3 -0.270 3.559 3.960 -0.218 0.000 0.251 468 G C 0.005 174.985 174.900 0.133 0.000 1.008 468 G CA 0.258 45.423 45.100 0.108 0.000 0.724 468 G HN 0.559 nan 8.290 nan 0.000 0.514 469 I N 0.560 121.137 120.570 0.011 0.000 2.359 469 I HA 0.420 4.459 4.170 -0.218 0.000 0.284 469 I C -0.393 175.721 176.117 -0.006 0.000 1.018 469 I CA -0.890 60.456 61.300 0.075 0.000 1.173 469 I CB 0.757 38.794 38.000 0.061 0.000 1.326 469 I HN -0.053 nan 8.210 nan 0.000 0.462 470 F N 8.010 127.972 119.950 0.020 0.000 2.350 470 F HA 0.348 4.755 4.527 -0.201 0.000 0.365 470 F C -1.892 173.931 175.800 0.038 0.000 1.122 470 F CA -2.897 55.146 58.000 0.071 0.000 1.139 470 F CB 0.461 39.540 39.000 0.132 0.000 1.220 470 F HN 0.249 nan 8.300 nan 0.000 0.499 471 P HA 0.125 nan 4.420 nan 0.000 0.271 471 P C -0.703 176.692 177.300 0.158 0.000 1.220 471 P CA 0.012 63.151 63.100 0.065 0.000 0.768 471 P CB 1.915 33.553 31.700 -0.104 0.000 0.848 472 V N 5.490 125.517 119.914 0.187 0.000 2.398 472 V HA 0.121 4.110 4.120 -0.218 0.000 0.282 472 V C 0.140 176.438 176.094 0.340 0.000 1.014 472 V CA -0.737 61.728 62.300 0.276 0.000 0.838 472 V CB 1.441 33.405 31.823 0.234 0.000 1.018 472 V HN 0.419 nan 8.190 nan 0.000 0.432 473 L N 6.053 127.475 121.223 0.332 0.000 2.342 473 L HA 0.429 4.638 4.340 -0.218 0.000 0.285 473 L C 0.216 177.161 176.870 0.125 0.000 1.095 473 L CA 0.403 55.375 54.840 0.219 0.000 0.843 473 L CB 0.453 42.649 42.059 0.229 0.000 1.201 473 L HN 0.797 nan 8.230 nan 0.000 0.445 474 C N 6.318 125.569 119.300 -0.081 0.000 2.576 474 C HA 0.252 4.581 4.460 -0.218 0.000 0.401 474 C C 1.556 176.353 174.990 -0.321 0.000 1.314 474 C CA -0.508 58.209 59.018 -0.503 0.000 1.855 474 C CB -0.276 27.152 27.740 -0.519 0.000 2.537 474 C HN 0.933 nan 8.230 nan 0.000 0.578 475 K N 2.647 122.834 120.400 -0.354 0.000 2.308 475 K HA 0.118 4.307 4.320 -0.218 0.000 0.197 475 K C 0.348 176.837 176.600 -0.184 0.000 1.049 475 K CA 0.383 56.548 56.287 -0.204 0.000 0.991 475 K CB -0.295 32.116 32.500 -0.149 0.000 0.836 475 K HN 0.771 nan 8.250 nan 0.000 0.500 476 D N 3.032 123.287 120.400 -0.241 0.000 2.515 476 D HA -0.040 4.469 4.640 -0.218 0.000 0.232 476 D C -2.119 174.106 176.300 -0.126 0.000 1.157 476 D CA -0.252 53.648 54.000 -0.167 0.000 0.871 476 D CB 0.130 40.817 40.800 -0.188 0.000 1.200 476 D HN 0.107 nan 8.370 nan 0.000 0.466 477 P HA 0.087 nan 4.420 nan 0.000 0.276 477 P C -0.635 176.631 177.300 -0.057 0.000 1.252 477 P CA -0.571 62.492 63.100 -0.062 0.000 0.802 477 P CB 0.705 32.378 31.700 -0.044 0.000 1.035 478 V N 2.871 122.761 119.914 -0.040 0.000 2.572 478 V HA 0.014 4.003 4.120 -0.218 0.000 0.291 478 V C 1.025 177.110 176.094 -0.015 0.000 1.039 478 V CA -0.048 62.236 62.300 -0.027 0.000 1.055 478 V CB 0.038 31.858 31.823 -0.005 0.000 0.969 478 V HN 0.495 nan 8.190 nan 0.000 0.482 479 Q N 3.267 123.056 119.800 -0.017 0.000 2.354 479 Q HA 0.197 4.406 4.340 -0.218 0.000 0.244 479 Q C 1.077 177.089 176.000 0.020 0.000 0.969 479 Q CA -0.191 55.608 55.803 -0.007 0.000 0.885 479 Q CB 0.909 29.634 28.738 -0.022 0.000 1.241 479 Q HN 0.651 nan 8.270 nan 0.000 0.461 480 E N 0.680 120.894 120.200 0.024 0.000 2.208 480 E HA -0.037 4.182 4.350 -0.218 0.000 0.193 480 E C -0.151 176.490 176.600 0.068 0.000 0.988 480 E CA 0.422 56.846 56.400 0.041 0.000 0.828 480 E CB 0.345 30.062 29.700 0.029 0.000 0.763 480 E HN 0.573 nan 8.360 nan 0.000 0.478 481 A N 0.939 123.794 122.820 0.059 0.000 2.415 481 A HA 0.074 4.263 4.320 -0.218 0.000 0.309 481 A C 0.469 178.117 177.584 0.106 0.000 1.356 481 A CA -0.415 51.672 52.037 0.084 0.000 0.998 481 A CB -0.406 18.620 19.000 0.044 0.000 1.145 481 A HN 0.376 nan 8.150 nan 0.000 0.545 482 W N 3.841 125.138 121.300 -0.005 0.000 2.280 482 W HA -0.390 4.138 4.660 -0.220 0.000 0.332 482 W C 1.936 178.450 176.519 -0.009 0.000 1.300 482 W CA 3.380 60.721 57.345 -0.008 0.000 1.274 482 W CB -0.357 29.102 29.460 -0.001 0.000 1.141 482 W HN 0.674 nan 8.180 nan 0.000 0.474 483 A N -0.435 122.304 122.820 -0.135 0.000 2.024 483 A HA -0.256 3.933 4.320 -0.218 0.000 0.220 483 A C 1.994 179.417 177.584 -0.269 0.000 1.164 483 A CA 2.011 53.826 52.037 -0.370 0.000 0.643 483 A CB -0.909 18.044 19.000 -0.079 0.000 0.806 483 A HN 0.615 nan 8.150 nan 0.000 0.451 484 E N -0.752 119.360 120.200 -0.147 0.000 2.158 484 E HA -0.170 4.049 4.350 -0.218 0.000 0.191 484 E C 1.528 178.045 176.600 -0.138 0.000 0.982 484 E CA 0.905 57.240 56.400 -0.108 0.000 0.823 484 E CB -0.053 29.617 29.700 -0.049 0.000 0.766 484 E HN 0.612 nan 8.360 nan 0.000 0.468 485 D N -0.482 119.817 120.400 -0.167 0.000 2.117 485 D HA -0.135 4.374 4.640 -0.218 0.000 0.198 485 D C 1.900 178.067 176.300 -0.220 0.000 0.982 485 D CA 0.976 54.879 54.000 -0.162 0.000 0.828 485 D CB 0.173 40.894 40.800 -0.132 0.000 0.967 485 D HN 0.003 nan 8.370 nan 0.000 0.464 486 V N 0.644 120.333 119.914 -0.374 0.000 2.233 486 V HA -0.237 3.752 4.120 -0.218 0.000 0.247 486 V C 2.155 178.121 176.094 -0.214 0.000 1.050 486 V CA 2.085 64.161 62.300 -0.373 0.000 1.010 486 V CB -0.549 30.905 31.823 -0.614 0.000 0.637 486 V HN 0.301 nan 8.190 nan 0.000 0.444 487 D N -0.458 119.829 120.400 -0.189 0.000 2.218 487 D HA -0.134 4.375 4.640 -0.218 0.000 0.204 487 D C 1.998 178.262 176.300 -0.060 0.000 0.976 487 D CA 1.006 54.941 54.000 -0.108 0.000 0.853 487 D CB 0.051 40.796 40.800 -0.092 0.000 0.939 487 D HN 0.327 nan 8.370 nan 0.000 0.481 488 L N 1.373 122.554 121.223 -0.070 0.000 1.994 488 L HA -0.126 4.082 4.340 -0.218 0.000 0.208 488 L C 2.267 179.143 176.870 0.010 0.000 1.071 488 L CA 1.689 56.509 54.840 -0.033 0.000 0.745 488 L CB -0.452 41.571 42.059 -0.061 0.000 0.892 488 L HN -0.165 nan 8.230 nan 0.000 0.431 489 R N -1.165 119.320 120.500 -0.024 0.000 2.092 489 R HA -0.090 4.119 4.340 -0.218 0.000 0.231 489 R C 2.118 178.480 176.300 0.103 0.000 1.119 489 R CA 1.416 57.535 56.100 0.032 0.000 0.970 489 R CB -0.443 29.838 30.300 -0.031 0.000 0.864 489 R HN 0.341 nan 8.270 nan 0.000 0.440 490 V N 1.715 121.646 119.914 0.028 0.000 2.358 490 V HA -0.234 3.755 4.120 -0.218 0.000 0.246 490 V C 1.729 177.863 176.094 0.066 0.000 1.047 490 V CA 1.652 63.968 62.300 0.028 0.000 1.035 490 V CB -0.493 31.313 31.823 -0.029 0.000 0.658 490 V HN 0.352 nan 8.190 nan 0.000 0.452 491 N N -0.248 118.493 118.700 0.067 0.000 2.223 491 N HA -0.162 4.447 4.740 -0.218 0.000 0.185 491 N C 1.692 177.284 175.510 0.138 0.000 1.016 491 N CA 1.376 54.475 53.050 0.081 0.000 0.863 491 N CB -0.404 38.120 38.487 0.061 0.000 0.983 491 N HN 0.516 nan 8.380 nan 0.000 0.429 492 F N 1.988 121.945 119.950 0.012 0.000 2.102 492 F HA -0.090 4.305 4.527 -0.220 0.000 0.298 492 F C 2.260 178.092 175.800 0.053 0.000 1.105 492 F CA 1.218 59.233 58.000 0.025 0.000 1.239 492 F CB -0.555 38.454 39.000 0.014 0.000 0.991 492 F HN 0.018 nan 8.300 nan 0.000 0.474 493 A N 0.188 123.057 122.820 0.083 0.000 1.865 493 A HA -0.237 3.952 4.320 -0.218 0.000 0.217 493 A C 2.202 179.824 177.584 0.065 0.000 1.191 493 A CA 2.098 54.147 52.037 0.020 0.000 0.623 493 A CB -0.985 18.076 19.000 0.102 0.000 0.826 493 A HN 0.453 nan 8.150 nan 0.000 0.444 494 M N 0.394 120.067 119.600 0.123 0.000 2.110 494 M HA -0.199 4.150 4.480 -0.218 0.000 0.257 494 M C 1.806 178.187 176.300 0.134 0.000 1.071 494 M CA 1.967 57.394 55.300 0.211 0.000 1.096 494 M CB -0.791 31.877 32.600 0.114 0.000 1.300 494 M HN 0.491 nan 8.290 nan 0.000 0.411 495 N N -0.417 118.293 118.700 0.016 0.000 2.028 495 N HA -0.123 4.486 4.740 -0.218 0.000 0.194 495 N C 1.795 177.219 175.510 -0.144 0.000 1.050 495 N CA 1.857 54.879 53.050 -0.046 0.000 0.848 495 N CB -0.974 37.490 38.487 -0.037 0.000 1.038 495 N HN 0.238 nan 8.380 nan 0.000 0.423 496 V N 1.248 120.990 119.914 -0.286 0.000 2.380 496 V HA -0.222 3.767 4.120 -0.218 0.000 0.251 496 V C 2.384 178.328 176.094 -0.251 0.000 1.063 496 V CA 2.113 64.212 62.300 -0.336 0.000 1.055 496 V CB -1.315 30.151 31.823 -0.594 0.000 0.657 496 V HN 0.419 nan 8.190 nan 0.000 0.455 497 G N -0.654 108.034 108.800 -0.186 0.000 2.414 497 G HA2 -0.217 3.612 3.960 -0.218 0.000 0.215 497 G HA3 -0.217 3.612 3.960 -0.218 0.000 0.215 497 G C 1.651 176.193 174.900 -0.596 0.000 1.188 497 G CA 0.778 45.702 45.100 -0.294 0.000 0.783 497 G HN 0.443 nan 8.290 nan 0.000 0.537 498 K N 0.544 120.711 120.400 -0.389 0.000 2.032 498 K HA -0.060 4.129 4.320 -0.218 0.000 0.209 498 K C 2.876 179.330 176.600 -0.244 0.000 1.048 498 K CA 1.178 57.310 56.287 -0.258 0.000 0.927 498 K CB -0.298 32.192 32.500 -0.017 0.000 0.712 498 K HN 0.261 nan 8.250 nan 0.000 0.441 499 A N 1.007 123.705 122.820 -0.204 0.000 2.125 499 A HA -0.143 4.046 4.320 -0.218 0.000 0.219 499 A C 1.915 179.353 177.584 -0.242 0.000 1.156 499 A CA 1.184 53.113 52.037 -0.180 0.000 0.671 499 A CB -0.258 18.658 19.000 -0.140 0.000 0.794 499 A HN 0.206 nan 8.150 nan 0.000 0.459 500 R N -1.802 118.478 120.500 -0.366 0.000 2.362 500 R HA 0.263 4.472 4.340 -0.218 0.000 0.227 500 R C 1.189 177.130 176.300 -0.598 0.000 0.905 500 R CA 0.767 56.579 56.100 -0.480 0.000 1.067 500 R CB 0.034 29.977 30.300 -0.594 0.000 1.078 500 R HN 0.608 nan 8.270 nan 0.000 0.516 501 G N -0.058 108.451 108.800 -0.484 0.000 2.213 501 G HA2 -0.305 3.524 3.960 -0.218 0.000 0.236 501 G HA3 -0.305 3.524 3.960 -0.218 0.000 0.236 501 G C 0.707 175.397 174.900 -0.350 0.000 0.991 501 G CA 0.157 45.029 45.100 -0.379 0.000 0.629 501 G HN 0.365 nan 8.290 nan 0.000 0.517 502 F N 0.271 119.928 119.950 -0.489 0.000 2.120 502 F HA 0.171 4.564 4.527 -0.222 0.000 0.300 502 F C 1.531 177.114 175.800 -0.361 0.000 1.095 502 F CA 1.757 59.431 58.000 -0.543 0.000 1.249 502 F CB -0.139 38.358 39.000 -0.838 0.000 0.995 502 F HN 0.399 nan 8.300 nan 0.000 0.480 503 F N -3.131 116.873 119.950 0.089 0.000 3.090 503 F HA 0.614 5.010 4.527 -0.219 0.000 0.324 503 F C -0.984 174.816 175.800 -0.000 0.000 1.189 503 F CA -2.032 55.984 58.000 0.027 0.000 0.907 503 F CB 0.870 39.875 39.000 0.009 0.000 1.445 503 F HN -0.551 nan 8.300 nan 0.000 0.500 504 K N -0.150 120.442 120.400 0.320 0.000 2.395 504 K HA 0.394 4.583 4.320 -0.218 0.000 0.245 504 K C 0.167 176.856 176.600 0.148 0.000 1.017 504 K CA -1.122 55.268 56.287 0.170 0.000 0.852 504 K CB 2.428 34.980 32.500 0.087 0.000 1.311 504 K HN 0.565 nan 8.250 nan 0.000 0.452 505 K N 0.762 121.214 120.400 0.087 0.000 2.189 505 K HA -0.197 3.992 4.320 -0.218 0.000 0.207 505 K C 1.376 177.989 176.600 0.022 0.000 1.046 505 K CA 2.363 58.680 56.287 0.050 0.000 0.928 505 K CB -0.621 31.897 32.500 0.030 0.000 0.720 505 K HN 0.740 nan 8.250 nan 0.000 0.458 506 G N 0.238 109.051 108.800 0.022 0.000 2.551 506 G HA2 -0.117 3.712 3.960 -0.218 0.000 0.214 506 G HA3 -0.117 3.712 3.960 -0.218 0.000 0.214 506 G C -0.283 174.602 174.900 -0.025 0.000 1.250 506 G CA 0.306 45.406 45.100 -0.000 0.000 0.825 506 G HN 0.417 nan 8.290 nan 0.000 0.549 507 D N 0.393 120.783 120.400 -0.016 0.000 2.800 507 D HA -0.004 4.505 4.640 -0.218 0.000 0.193 507 D C 0.618 176.838 176.300 -0.134 0.000 1.141 507 D CA 0.468 54.436 54.000 -0.054 0.000 0.786 507 D CB 0.525 41.317 40.800 -0.013 0.000 1.166 507 D HN 0.133 nan 8.370 nan 0.000 0.517 508 V N 0.345 120.179 119.914 -0.133 0.000 2.617 508 V HA 0.588 4.577 4.120 -0.218 0.000 0.298 508 V C 0.632 176.586 176.094 -0.233 0.000 1.048 508 V CA -0.801 61.403 62.300 -0.159 0.000 0.964 508 V CB 1.509 33.268 31.823 -0.107 0.000 1.004 508 V HN 0.495 nan 8.190 nan 0.000 0.466 509 V N 1.257 121.016 119.914 -0.258 0.000 3.049 509 V HA 0.662 4.651 4.120 -0.218 0.000 0.309 509 V C -0.906 175.067 176.094 -0.202 0.000 1.148 509 V CA -0.854 61.272 62.300 -0.291 0.000 0.990 509 V CB 2.254 33.796 31.823 -0.468 0.000 1.039 509 V HN 0.604 nan 8.190 nan 0.000 0.430 510 I N 2.719 123.183 120.570 -0.177 0.000 2.385 510 I HA 0.630 4.669 4.170 -0.218 0.000 0.294 510 I C -0.190 175.855 176.117 -0.120 0.000 0.988 510 I CA -0.644 60.576 61.300 -0.133 0.000 1.265 510 I CB 1.535 39.458 38.000 -0.127 0.000 1.388 510 I HN 0.525 nan 8.210 nan 0.000 0.480 511 V N 6.954 126.811 119.914 -0.094 0.000 2.483 511 V HA 0.469 4.458 4.120 -0.218 0.000 0.297 511 V C -0.089 175.970 176.094 -0.057 0.000 1.027 511 V CA -0.612 61.641 62.300 -0.078 0.000 0.855 511 V CB 2.216 33.992 31.823 -0.077 0.000 0.995 511 V HN 0.430 nan 8.190 nan 0.000 0.424 512 L N 5.194 126.387 121.223 -0.049 0.000 2.322 512 L HA 0.879 5.088 4.340 -0.218 0.000 0.281 512 L C 0.327 177.180 176.870 -0.029 0.000 1.014 512 L CA -0.205 54.616 54.840 -0.033 0.000 0.815 512 L CB 2.040 44.080 42.059 -0.030 0.000 1.247 512 L HN 0.852 nan 8.230 nan 0.000 0.421 513 T N -0.913 113.635 114.554 -0.010 0.000 2.696 513 T HA 0.699 4.918 4.350 -0.218 0.000 0.291 513 T C -0.023 174.709 174.700 0.054 0.000 1.095 513 T CA -0.478 61.621 62.100 -0.003 0.000 1.026 513 T CB 1.600 70.447 68.868 -0.034 0.000 1.390 513 T HN 0.587 nan 8.240 nan 0.000 0.513 522 T N 2.408 117.002 114.554 0.066 0.000 3.185 522 T HA 0.163 4.381 4.350 -0.218 0.000 0.287 522 T C 0.807 175.552 174.700 0.075 0.000 1.051 522 T CA -0.135 61.990 62.100 0.041 0.000 1.051 522 T CB -0.175 68.692 68.868 -0.002 0.000 1.034 522 T HN 0.611 nan 8.240 nan 0.000 0.685 523 N N 0.867 119.630 118.700 0.104 0.000 2.282 523 N HA 0.052 4.661 4.740 -0.218 0.000 0.240 523 N C -0.620 174.933 175.510 0.071 0.000 1.182 523 N CA -0.563 52.540 53.050 0.090 0.000 0.874 523 N CB 0.697 39.250 38.487 0.109 0.000 1.126 523 N HN 0.234 nan 8.380 nan 0.000 0.516 524 T N 1.129 115.720 114.554 0.061 0.000 2.848 524 T HA 0.465 4.684 4.350 -0.218 0.000 0.285 524 T C -0.754 173.955 174.700 0.016 0.000 0.995 524 T CA -0.596 61.532 62.100 0.045 0.000 0.970 524 T CB 2.159 71.065 68.868 0.063 0.000 0.976 524 T HN 0.217 nan 8.240 nan 0.000 0.441 525 M N 3.200 122.803 119.600 0.004 0.000 2.395 525 M HA 0.632 4.980 4.480 -0.218 0.000 0.307 525 M C -1.607 174.679 176.300 -0.023 0.000 1.091 525 M CA -0.617 54.673 55.300 -0.016 0.000 0.919 525 M CB 1.768 34.357 32.600 -0.018 0.000 1.662 525 M HN 0.519 nan 8.290 nan 0.000 0.440 526 R N 3.173 123.650 120.500 -0.039 0.000 2.533 526 R HA 0.523 4.732 4.340 -0.218 0.000 0.288 526 R C -1.607 174.656 176.300 -0.063 0.000 1.039 526 R CA -0.824 55.250 56.100 -0.044 0.000 0.909 526 R CB 2.499 32.773 30.300 -0.043 0.000 1.195 526 R HN 0.539 nan 8.270 nan 0.000 0.438 527 V N 4.120 123.998 119.914 -0.060 0.000 2.353 527 V HA 0.298 4.287 4.120 -0.218 0.000 0.264 527 V C -0.026 176.022 176.094 -0.078 0.000 1.049 527 V CA -0.531 61.724 62.300 -0.076 0.000 0.896 527 V CB 1.070 32.854 31.823 -0.064 0.000 1.025 527 V HN 0.418 nan 8.190 nan 0.000 0.475 528 V N 7.420 127.273 119.914 -0.101 0.000 2.680 528 V HA 0.531 4.520 4.120 -0.218 0.000 0.309 528 V C -2.236 173.782 176.094 -0.126 0.000 1.052 528 V CA -1.911 60.330 62.300 -0.097 0.000 0.908 528 V CB 2.686 34.454 31.823 -0.091 0.000 1.001 528 V HN 0.650 nan 8.190 nan 0.000 0.431 529 P HA 0.226 nan 4.420 nan 0.000 0.278 529 P C -0.453 176.774 177.300 -0.122 0.000 1.238 529 P CA -0.165 62.869 63.100 -0.110 0.000 0.794 529 P CB 1.276 32.935 31.700 -0.069 0.000 0.955 530 V N 5.281 125.104 119.914 -0.152 0.000 2.485 530 V HA 0.032 4.021 4.120 -0.218 0.000 0.287 530 V C -1.617 174.454 176.094 -0.038 0.000 1.022 530 V CA -0.655 61.569 62.300 -0.126 0.000 1.067 530 V CB -0.345 31.407 31.823 -0.119 0.000 0.967 530 V HN 0.612 nan 8.190 nan 0.000 0.479 531 P HA 0.000 nan 4.420 nan 0.000 0.216 531 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 531 P CB 0.000 31.698 31.700 -0.003 0.000 0.726