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 3h6o_1_B DATA FIRST_RESID 14 DATA SEQUENCE QTQQLHAAMA DTFLEHMCRL DIDSPPITAR NTGIICTIGP ASRSVETLKE DATA SEQUENCE MIKSGMNVAR LNFSHGTHEY HAETIKNVRT ATESFASDPI LYRPVAVALD DATA SEQUENCE TKGPEIRTGL IXXXXXAEVE 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 AVRMQHLIAR EAEAAIYHLQ LFEELRRLAP ITSDPTEATA DATA SEQUENCE VGAVEASFKC CSGAIIVLTK SGRSAHQVAR YRPRAPIIAV TRNPQTARQA DATA SEQUENCE HLYRGIFPVL CKDPVQEAWA EDVDLRVNFA MNVGKARGFF KKGDVVIVLT DATA SEQUENCE GWRPGSGFTN TMRVVPVP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 14 Q HA 0.000 nan 4.340 nan 0.000 0.214 14 Q C 0.000 176.009 176.000 0.016 0.000 1.003 14 Q CA 0.000 55.804 55.803 0.003 0.000 1.022 14 Q CB 0.000 28.731 28.738 -0.011 0.000 1.108 15 T N -3.522 111.048 114.554 0.028 0.000 2.916 15 T HA 0.534 4.875 4.350 -0.016 0.000 0.292 15 T C 0.450 175.176 174.700 0.043 0.000 1.064 15 T CA 0.437 62.555 62.100 0.030 0.000 1.011 15 T CB 1.807 70.689 68.868 0.024 0.000 1.152 15 T HN 0.754 nan 8.240 nan 0.000 0.510 16 Q N 0.713 120.537 119.800 0.041 0.000 2.468 16 Q HA -0.248 4.083 4.340 -0.016 0.000 0.256 16 Q C -0.264 175.785 176.000 0.082 0.000 0.984 16 Q CA 1.022 56.857 55.803 0.053 0.000 1.110 16 Q CB -0.986 27.778 28.738 0.044 0.000 1.527 16 Q HN 0.847 nan 8.270 nan 0.000 0.535 17 Q N -2.473 117.372 119.800 0.076 0.000 2.481 17 Q HA -0.251 4.080 4.340 -0.016 0.000 0.272 17 Q C 0.582 176.658 176.000 0.127 0.000 1.157 17 Q CA 1.467 57.324 55.803 0.091 0.000 0.935 17 Q CB -1.912 26.882 28.738 0.093 0.000 1.338 17 Q HN 0.677 nan 8.270 nan 0.000 0.494 18 L N -1.045 120.249 121.223 0.118 0.000 2.201 18 L HA -0.141 4.190 4.340 -0.016 0.000 0.212 18 L C 2.454 179.413 176.870 0.149 0.000 1.105 18 L CA 1.252 56.167 54.840 0.125 0.000 0.775 18 L CB -0.401 41.714 42.059 0.094 0.000 0.913 18 L HN 0.483 nan 8.230 nan 0.000 0.440 19 H N 0.279 119.379 119.070 0.049 0.000 2.270 19 H HA -0.174 4.373 4.556 -0.016 0.000 0.299 19 H C 2.169 177.531 175.328 0.056 0.000 1.077 19 H CA 1.511 57.582 56.048 0.038 0.000 1.294 19 H CB 0.370 30.138 29.762 0.010 0.000 1.371 19 H HN 0.327 nan 8.280 nan 0.000 0.491 20 A N 1.238 124.052 122.820 -0.010 0.000 1.978 20 A HA -0.162 4.148 4.320 -0.016 0.000 0.220 20 A C 2.627 180.361 177.584 0.250 0.000 1.170 20 A CA 1.697 53.701 52.037 -0.055 0.000 0.636 20 A CB -1.015 17.834 19.000 -0.252 0.000 0.810 20 A HN 0.612 nan 8.150 nan 0.000 0.448 21 A N -1.105 121.869 122.820 0.258 0.000 1.978 21 A HA -0.121 4.189 4.320 -0.016 0.000 0.220 21 A C 2.010 179.717 177.584 0.206 0.000 1.170 21 A CA 1.869 54.082 52.037 0.294 0.000 0.636 21 A CB -0.409 18.716 19.000 0.209 0.000 0.810 21 A HN 0.434 nan 8.150 nan 0.000 0.448 22 M N -0.308 119.358 119.600 0.111 0.000 2.595 22 M HA 0.179 4.650 4.480 -0.016 0.000 0.248 22 M C 1.154 177.495 176.300 0.068 0.000 1.119 22 M CA 0.131 55.467 55.300 0.060 0.000 1.079 22 M CB -1.491 31.120 32.600 0.017 0.000 1.472 22 M HN 0.387 nan 8.290 nan 0.000 0.501 23 A N 1.311 124.194 122.820 0.105 0.000 2.520 23 A HA 0.024 4.334 4.320 -0.016 0.000 0.245 23 A C 0.793 178.496 177.584 0.199 0.000 1.072 23 A CA 0.010 52.094 52.037 0.078 0.000 0.761 23 A CB 0.062 19.061 19.000 -0.001 0.000 1.004 23 A HN 0.298 nan 8.150 nan 0.000 0.499 24 D N 0.636 121.106 120.400 0.117 0.000 2.363 24 D HA 0.010 4.641 4.640 -0.016 0.000 0.220 24 D C 0.829 177.241 176.300 0.186 0.000 0.994 24 D CA 1.717 55.799 54.000 0.137 0.000 0.890 24 D CB 0.089 40.931 40.800 0.071 0.000 0.906 24 D HN 0.757 nan 8.370 nan 0.000 0.530 25 T N -3.903 110.743 114.554 0.153 0.000 2.896 25 T HA 0.283 4.624 4.350 -0.016 0.000 0.297 25 T C 0.569 175.244 174.700 -0.041 0.000 1.108 25 T CA -0.876 61.300 62.100 0.127 0.000 1.004 25 T CB 1.253 70.157 68.868 0.061 0.000 1.159 25 T HN -0.157 nan 8.240 nan 0.000 0.499 26 F N 0.764 120.613 119.950 -0.169 0.000 2.186 26 F HA 0.061 4.577 4.527 -0.018 0.000 0.299 26 F C 1.898 177.575 175.800 -0.205 0.000 1.090 26 F CA 0.948 58.718 58.000 -0.383 0.000 1.307 26 F CB -0.129 38.767 39.000 -0.172 0.000 1.019 26 F HN 0.530 nan 8.300 nan 0.000 0.489 27 L N 0.993 122.172 121.223 -0.072 0.000 1.989 27 L HA -0.227 4.104 4.340 -0.016 0.000 0.211 27 L C 2.291 179.032 176.870 -0.215 0.000 1.071 27 L CA 2.327 57.093 54.840 -0.123 0.000 0.749 27 L CB -1.193 40.855 42.059 -0.020 0.000 0.890 27 L HN 0.208 nan 8.230 nan 0.000 0.431 28 E N -1.431 118.670 120.200 -0.165 0.000 2.153 28 E HA -0.296 4.044 4.350 -0.016 0.000 0.194 28 E C 2.213 178.665 176.600 -0.247 0.000 0.988 28 E CA 1.490 57.792 56.400 -0.163 0.000 0.811 28 E CB -0.296 29.346 29.700 -0.096 0.000 0.746 28 E HN 0.719 nan 8.360 nan 0.000 0.466 29 H N -0.298 118.489 119.070 -0.472 0.000 2.319 29 H HA -0.099 4.446 4.556 -0.018 0.000 0.299 29 H C 1.878 176.902 175.328 -0.507 0.000 1.092 29 H CA 2.492 58.198 56.048 -0.570 0.000 1.302 29 H CB -0.132 28.983 29.762 -1.080 0.000 1.373 29 H HN 0.187 nan 8.280 nan 0.000 0.497 30 M N -0.859 118.324 119.600 -0.694 0.000 2.067 30 M HA -0.215 4.255 4.480 -0.016 0.000 0.260 30 M C 2.575 178.667 176.300 -0.347 0.000 1.069 30 M CA 1.632 56.607 55.300 -0.542 0.000 1.117 30 M CB -0.487 31.857 32.600 -0.427 0.000 1.334 30 M HN 0.395 nan 8.290 nan 0.000 0.407 31 C N 0.069 119.210 119.300 -0.265 0.000 2.403 31 C HA -0.138 4.313 4.460 -0.016 0.000 0.282 31 C C 2.548 177.451 174.990 -0.145 0.000 1.297 31 C CA 0.912 59.831 59.018 -0.165 0.000 1.785 31 C CB -1.379 26.288 27.740 -0.120 0.000 1.963 31 C HN 0.453 nan 8.230 nan 0.000 0.507 32 R N -0.240 120.138 120.500 -0.204 0.000 2.300 32 R HA 0.218 4.548 4.340 -0.016 0.000 0.199 32 R C 0.237 176.466 176.300 -0.120 0.000 0.920 32 R CA -0.080 55.948 56.100 -0.119 0.000 1.046 32 R CB -0.033 30.166 30.300 -0.167 0.000 0.984 32 R HN 0.488 nan 8.270 nan 0.000 0.493 33 L N 1.985 123.080 121.223 -0.213 0.000 2.499 33 L HA -0.007 4.324 4.340 -0.016 0.000 0.273 33 L C -0.165 176.654 176.870 -0.084 0.000 1.195 33 L CA 0.398 55.133 54.840 -0.174 0.000 0.882 33 L CB 0.158 42.095 42.059 -0.204 0.000 1.133 33 L HN -0.069 nan 8.230 nan 0.000 0.483 34 D N 2.994 123.365 120.400 -0.049 0.000 2.542 34 D HA 0.223 4.854 4.640 -0.016 0.000 0.252 34 D C 0.732 177.021 176.300 -0.019 0.000 1.222 34 D CA -0.548 53.437 54.000 -0.025 0.000 0.895 34 D CB 1.379 42.176 40.800 -0.004 0.000 1.207 34 D HN 0.438 nan 8.370 nan 0.000 0.558 35 I N -0.063 120.494 120.570 -0.021 0.000 2.614 35 I HA 0.002 4.162 4.170 -0.016 0.000 0.258 35 I C 0.438 176.549 176.117 -0.011 0.000 1.189 35 I CA 0.888 62.178 61.300 -0.016 0.000 1.462 35 I CB 0.199 38.189 38.000 -0.017 0.000 1.092 35 I HN 0.055 nan 8.210 nan 0.000 0.442 36 D N 1.308 121.701 120.400 -0.011 0.000 2.325 36 D HA 0.062 4.693 4.640 -0.016 0.000 0.225 36 D C 0.563 176.860 176.300 -0.005 0.000 1.096 36 D CA 0.379 54.374 54.000 -0.009 0.000 0.844 36 D CB 0.403 41.195 40.800 -0.013 0.000 0.925 36 D HN 0.271 nan 8.370 nan 0.000 0.513 37 S N 2.151 117.851 115.700 -0.000 0.000 2.434 37 S HA 0.344 4.805 4.470 -0.016 0.000 0.318 37 S C -2.623 171.984 174.600 0.012 0.000 1.062 37 S CA -1.531 56.674 58.200 0.009 0.000 1.116 37 S CB 0.847 64.058 63.200 0.019 0.000 0.977 37 S HN -0.164 nan 8.310 nan 0.000 0.480 38 P HA 0.355 nan 4.420 nan 0.000 0.275 38 P C -2.593 174.716 177.300 0.016 0.000 1.228 38 P CA -1.556 61.551 63.100 0.011 0.000 0.786 38 P CB -0.017 31.690 31.700 0.010 0.000 0.927 39 P HA 0.152 nan 4.420 nan 0.000 0.275 39 P C 0.343 177.650 177.300 0.013 0.000 1.270 39 P CA -0.280 62.827 63.100 0.012 0.000 0.791 39 P CB 0.343 32.042 31.700 -0.003 0.000 1.089 40 I N -3.168 117.406 120.570 0.008 0.000 0.000 40 I HA 0.181 4.342 4.170 -0.016 0.000 0.000 40 I C 1.136 177.264 176.117 0.019 0.000 0.000 40 I CA -0.405 60.900 61.300 0.008 0.000 0.000 40 I CB -0.554 37.436 38.000 -0.017 0.000 0.000 40 I HN 0.132 nan 8.210 nan 0.000 0.000 41 T N 1.467 116.052 114.554 0.052 0.000 2.770 41 T HA 0.084 4.425 4.350 -0.016 0.000 0.263 41 T C 1.022 175.787 174.700 0.110 0.000 1.039 41 T CA 1.086 63.255 62.100 0.113 0.000 1.142 41 T CB -0.286 68.695 68.868 0.189 0.000 0.868 41 T HN 0.738 nan 8.240 nan 0.000 0.435 42 A N 2.280 125.069 122.820 -0.052 0.000 2.477 42 A HA 0.408 4.719 4.320 -0.016 0.000 0.246 42 A C 0.515 178.050 177.584 -0.082 0.000 1.078 42 A CA -0.173 51.703 52.037 -0.267 0.000 0.770 42 A CB 0.124 18.519 19.000 -1.008 0.000 1.011 42 A HN 0.268 nan 8.150 nan 0.000 0.494 43 R N 2.563 123.100 120.500 0.062 0.000 2.343 43 R HA 0.218 4.549 4.340 -0.016 0.000 0.320 43 R C -0.659 175.714 176.300 0.122 0.000 0.956 43 R CA -0.583 55.565 56.100 0.080 0.000 0.836 43 R CB 0.711 31.097 30.300 0.145 0.000 1.151 43 R HN 0.843 nan 8.270 nan 0.000 0.450 44 N N 1.216 119.966 118.700 0.083 0.000 2.409 44 N HA -0.002 4.729 4.740 -0.016 0.000 0.174 44 N C -0.345 175.241 175.510 0.128 0.000 1.037 44 N CA 0.636 53.752 53.050 0.110 0.000 0.898 44 N CB 0.414 38.951 38.487 0.085 0.000 1.010 44 N HN 0.468 nan 8.380 nan 0.000 0.445 45 T N 0.817 115.433 114.554 0.103 0.000 2.761 45 T HA 0.359 4.700 4.350 -0.016 0.000 0.296 45 T C 0.781 175.535 174.700 0.091 0.000 0.934 45 T CA -0.563 61.589 62.100 0.087 0.000 1.091 45 T CB 1.062 69.968 68.868 0.062 0.000 0.896 45 T HN 0.116 nan 8.240 nan 0.000 0.515 46 G N 2.889 111.739 108.800 0.084 0.000 2.380 46 G HA2 0.420 4.371 3.960 -0.016 0.000 0.242 46 G HA3 0.420 4.371 3.960 -0.016 0.000 0.242 46 G C -0.248 174.670 174.900 0.031 0.000 1.298 46 G CA -0.528 44.607 45.100 0.059 0.000 0.878 46 G HN 0.779 nan 8.290 nan 0.000 0.542 47 I N 2.537 123.108 120.570 0.001 0.000 2.330 47 I HA 0.263 4.423 4.170 -0.016 0.000 0.289 47 I C -0.020 176.097 176.117 0.001 0.000 1.001 47 I CA -0.371 60.935 61.300 0.010 0.000 1.193 47 I CB 1.386 39.398 38.000 0.021 0.000 1.345 47 I HN 0.226 nan 8.210 nan 0.000 0.461 48 I N 5.953 126.546 120.570 0.039 0.000 2.321 48 I HA 0.323 4.483 4.170 -0.016 0.000 0.291 48 I C -0.596 175.568 176.117 0.079 0.000 0.998 48 I CA -0.381 60.965 61.300 0.077 0.000 1.227 48 I CB 1.220 39.303 38.000 0.137 0.000 1.368 48 I HN 0.518 nan 8.210 nan 0.000 0.466 49 C N 4.164 123.507 119.300 0.072 0.000 2.319 49 C HA 0.378 4.828 4.460 -0.016 0.000 0.323 49 C C 0.693 175.734 174.990 0.085 0.000 1.277 49 C CA -0.615 58.444 59.018 0.069 0.000 1.517 49 C CB 0.940 28.707 27.740 0.045 0.000 2.206 49 C HN 0.690 nan 8.230 nan 0.000 0.486 50 T N 5.208 119.822 114.554 0.099 0.000 2.870 50 T HA 0.271 4.611 4.350 -0.016 0.000 0.300 50 T C 0.360 175.117 174.700 0.095 0.000 0.989 50 T CA 0.020 62.186 62.100 0.110 0.000 1.139 50 T CB 0.086 69.028 68.868 0.123 0.000 0.920 50 T HN 0.361 nan 8.240 nan 0.000 0.537 51 I N 2.687 123.317 120.570 0.099 0.000 2.428 51 I HA 0.708 4.868 4.170 -0.016 0.000 0.296 51 I C 0.941 177.130 176.117 0.119 0.000 0.985 51 I CA -0.264 61.088 61.300 0.087 0.000 1.260 51 I CB 0.870 38.907 38.000 0.062 0.000 1.389 51 I HN 0.838 nan 8.210 nan 0.000 0.484 52 G N 5.431 114.292 108.800 0.102 0.000 2.561 52 G HA2 0.431 4.381 3.960 -0.016 0.000 0.310 52 G HA3 0.431 4.381 3.960 -0.016 0.000 0.310 52 G C -2.701 172.257 174.900 0.097 0.000 1.292 52 G CA -0.339 44.841 45.100 0.134 0.000 0.811 52 G HN 0.262 nan 8.290 nan 0.000 0.482 53 P HA 0.029 nan 4.420 nan 0.000 0.221 53 P C 1.769 179.086 177.300 0.028 0.000 1.145 53 P CA 1.851 64.986 63.100 0.058 0.000 0.795 53 P CB 0.148 31.870 31.700 0.037 0.000 0.775 54 A N -0.290 122.544 122.820 0.023 0.000 2.066 54 A HA -0.023 4.287 4.320 -0.016 0.000 0.218 54 A C 1.667 179.258 177.584 0.012 0.000 1.157 54 A CA 1.731 53.772 52.037 0.006 0.000 0.670 54 A CB -0.716 18.287 19.000 0.004 0.000 0.804 54 A HN 0.323 nan 8.150 nan 0.000 0.453 55 S N -2.568 113.146 115.700 0.024 0.000 3.093 55 S HA 0.283 4.744 4.470 -0.016 0.000 0.251 55 S C 0.726 175.338 174.600 0.021 0.000 0.905 55 S CA 0.038 58.253 58.200 0.025 0.000 1.124 55 S CB -0.171 63.049 63.200 0.033 0.000 1.124 55 S HN 0.513 nan 8.310 nan 0.000 0.574 56 R N 2.199 122.707 120.500 0.014 0.000 2.254 56 R HA 0.234 4.565 4.340 -0.016 0.000 0.193 56 R C 0.725 177.018 176.300 -0.011 0.000 0.929 56 R CA 0.892 56.988 56.100 -0.006 0.000 1.038 56 R CB 0.138 30.428 30.300 -0.017 0.000 1.009 56 R HN 0.507 nan 8.270 nan 0.000 0.512 57 S N -0.506 115.193 115.700 -0.001 0.000 2.579 57 S HA 0.029 4.489 4.470 -0.016 0.000 0.275 57 S C 1.459 176.062 174.600 0.005 0.000 1.345 57 S CA -0.611 57.588 58.200 -0.001 0.000 1.031 57 S CB 1.641 64.842 63.200 0.002 0.000 0.892 57 S HN -0.027 nan 8.310 nan 0.000 0.529 58 V N 2.554 122.470 119.914 0.003 0.000 2.287 58 V HA -0.172 3.938 4.120 -0.016 0.000 0.248 58 V C 3.299 179.402 176.094 0.015 0.000 1.053 58 V CA 2.707 65.012 62.300 0.008 0.000 1.027 58 V CB -2.061 29.761 31.823 -0.002 0.000 0.646 58 V HN 1.047 nan 8.190 nan 0.000 0.447 59 E N -0.334 119.872 120.200 0.009 0.000 2.085 59 E HA -0.297 4.043 4.350 -0.016 0.000 0.194 59 E C 2.141 178.758 176.600 0.028 0.000 0.994 59 E CA 2.197 58.606 56.400 0.014 0.000 0.801 59 E CB -1.290 28.414 29.700 0.007 0.000 0.743 59 E HN 0.693 nan 8.360 nan 0.000 0.453 60 T N 0.598 115.166 114.554 0.024 0.000 2.857 60 T HA 0.067 4.407 4.350 -0.016 0.000 0.266 60 T C 2.146 176.869 174.700 0.038 0.000 1.048 60 T CA 0.991 63.107 62.100 0.028 0.000 1.139 60 T CB -0.204 68.675 68.868 0.019 0.000 0.874 60 T HN 0.321 nan 8.240 nan 0.000 0.455 61 L N 0.521 121.768 121.223 0.040 0.000 2.083 61 L HA -0.104 4.227 4.340 -0.016 0.000 0.209 61 L C 2.613 179.535 176.870 0.087 0.000 1.083 61 L CA 1.336 56.206 54.840 0.050 0.000 0.752 61 L CB -0.424 41.663 42.059 0.045 0.000 0.899 61 L HN 0.211 nan 8.230 nan 0.000 0.433 62 K N -0.289 120.179 120.400 0.114 0.000 2.032 62 K HA -0.187 4.123 4.320 -0.016 0.000 0.209 62 K C 2.071 178.780 176.600 0.182 0.000 1.048 62 K CA 1.372 57.791 56.287 0.219 0.000 0.927 62 K CB -0.081 32.513 32.500 0.157 0.000 0.712 62 K HN 0.244 nan 8.250 nan 0.000 0.441 63 E N 0.280 120.543 120.200 0.104 0.000 2.152 63 E HA -0.107 4.234 4.350 -0.016 0.000 0.192 63 E C 2.007 178.626 176.600 0.031 0.000 0.983 63 E CA 0.809 57.249 56.400 0.066 0.000 0.818 63 E CB -0.064 29.667 29.700 0.052 0.000 0.758 63 E HN 0.304 nan 8.360 nan 0.000 0.467 64 M N 0.291 119.909 119.600 0.031 0.000 2.108 64 M HA -0.130 4.340 4.480 -0.016 0.000 0.261 64 M C 2.425 178.709 176.300 -0.027 0.000 1.066 64 M CA 1.168 56.473 55.300 0.009 0.000 1.107 64 M CB -0.773 31.837 32.600 0.017 0.000 1.356 64 M HN 0.090 nan 8.290 nan 0.000 0.406 65 I N -0.109 120.443 120.570 -0.030 0.000 2.202 65 I HA -0.291 3.869 4.170 -0.016 0.000 0.242 65 I C 2.224 178.232 176.117 -0.181 0.000 1.091 65 I CA 1.243 62.473 61.300 -0.118 0.000 1.368 65 I CB -0.281 37.640 38.000 -0.131 0.000 1.058 65 I HN 0.271 nan 8.210 nan 0.000 0.410 66 K N 0.167 120.484 120.400 -0.140 0.000 2.283 66 K HA -0.061 4.250 4.320 -0.016 0.000 0.202 66 K C 2.035 178.561 176.600 -0.124 0.000 1.048 66 K CA 1.140 57.341 56.287 -0.143 0.000 0.948 66 K CB -0.073 32.402 32.500 -0.042 0.000 0.742 66 K HN 0.150 nan 8.250 nan 0.000 0.458 67 S N -0.794 114.849 115.700 -0.094 0.000 2.496 67 S HA 0.065 4.525 4.470 -0.016 0.000 0.224 67 S C 1.171 175.679 174.600 -0.153 0.000 0.996 67 S CA 0.787 58.929 58.200 -0.097 0.000 0.927 67 S CB 0.697 63.877 63.200 -0.032 0.000 0.774 67 S HN 0.605 nan 8.310 nan 0.000 0.524 68 G N 1.091 109.803 108.800 -0.147 0.000 2.234 68 G HA2 -0.158 3.793 3.960 -0.016 0.000 0.153 68 G HA3 -0.158 3.793 3.960 -0.016 0.000 0.153 68 G C 0.033 174.873 174.900 -0.099 0.000 1.013 68 G CA -0.287 44.729 45.100 -0.141 0.000 0.712 68 G HN 0.385 nan 8.290 nan 0.000 0.491 69 M N 1.303 120.846 119.600 -0.096 0.000 2.246 69 M HA 0.347 4.818 4.480 -0.016 0.000 0.350 69 M C 0.966 177.157 176.300 -0.182 0.000 1.406 69 M CA 0.806 56.049 55.300 -0.094 0.000 1.089 69 M CB 0.116 32.682 32.600 -0.056 0.000 1.782 69 M HN 0.229 nan 8.290 nan 0.000 0.457 70 N N 2.758 121.311 118.700 -0.245 0.000 2.407 70 N HA 0.169 4.899 4.740 -0.016 0.000 0.182 70 N C -1.010 174.323 175.510 -0.295 0.000 1.079 70 N CA -0.181 52.562 53.050 -0.511 0.000 0.882 70 N CB 0.890 38.841 38.487 -0.894 0.000 1.106 70 N HN 0.396 nan 8.380 nan 0.000 0.461 71 V N 0.933 120.779 119.914 -0.114 0.000 2.525 71 V HA 0.637 4.748 4.120 -0.016 0.000 0.299 71 V C -0.824 175.281 176.094 0.019 0.000 1.034 71 V CA -1.292 61.006 62.300 -0.004 0.000 0.863 71 V CB 1.517 33.389 31.823 0.082 0.000 0.999 71 V HN 0.124 nan 8.190 nan 0.000 0.423 72 A N 5.013 127.841 122.820 0.013 0.000 2.310 72 A HA 0.604 4.914 4.320 -0.016 0.000 0.300 72 A C 0.216 177.807 177.584 0.013 0.000 1.269 72 A CA -0.306 51.744 52.037 0.022 0.000 0.909 72 A CB 0.061 19.072 19.000 0.019 0.000 1.144 72 A HN 0.847 nan 8.150 nan 0.000 0.540 73 R N 3.418 123.946 120.500 0.045 0.000 2.254 73 R HA 0.511 4.841 4.340 -0.016 0.000 0.318 73 R C -1.276 175.062 176.300 0.064 0.000 1.031 73 R CA -0.393 55.727 56.100 0.033 0.000 0.905 73 R CB 0.341 30.734 30.300 0.154 0.000 1.050 73 R HN 0.712 nan 8.270 nan 0.000 0.456 74 L N 4.287 125.539 121.223 0.049 0.000 2.265 74 L HA 0.335 4.665 4.340 -0.016 0.000 0.289 74 L C -0.096 176.859 176.870 0.142 0.000 1.033 74 L CA -0.950 53.953 54.840 0.105 0.000 0.814 74 L CB 1.187 43.325 42.059 0.130 0.000 1.203 74 L HN 0.541 nan 8.230 nan 0.000 0.423 75 N N 2.416 121.211 118.700 0.159 0.000 2.408 75 N HA 0.178 4.908 4.740 -0.016 0.000 0.257 75 N C -0.050 175.542 175.510 0.137 0.000 1.064 75 N CA -0.142 53.018 53.050 0.183 0.000 0.952 75 N CB 0.636 39.236 38.487 0.190 0.000 1.093 75 N HN 0.356 nan 8.380 nan 0.000 0.490 76 F N 1.369 121.293 119.950 -0.043 0.000 2.692 76 F HA 0.176 4.693 4.527 -0.017 0.000 0.303 76 F C 1.996 177.793 175.800 -0.005 0.000 1.114 76 F CA -0.003 57.986 58.000 -0.018 0.000 1.361 76 F CB 0.120 39.069 39.000 -0.084 0.000 1.063 76 F HN 0.468 nan 8.300 nan 0.000 0.550 77 S N -1.365 114.333 115.700 -0.003 0.000 2.423 77 S HA -0.056 4.404 4.470 -0.016 0.000 0.231 77 S C 0.433 174.695 174.600 -0.563 0.000 1.014 77 S CA 0.902 58.918 58.200 -0.306 0.000 0.965 77 S CB -0.249 62.670 63.200 -0.468 0.000 0.785 77 S HN 0.296 nan 8.310 nan 0.000 0.495 78 H N -0.945 118.165 119.070 0.067 0.000 2.946 78 H HA 0.550 5.096 4.556 -0.016 0.000 0.365 78 H C 0.398 175.678 175.328 -0.080 0.000 1.197 78 H CA -0.216 55.814 56.048 -0.030 0.000 1.131 78 H CB 1.094 30.812 29.762 -0.073 0.000 1.849 78 H HN 0.293 nan 8.280 nan 0.000 0.555 79 G N 0.988 109.681 108.800 -0.178 0.000 2.721 79 G HA2 -0.136 3.815 3.960 -0.016 0.000 0.686 79 G HA3 -0.136 3.815 3.960 -0.016 0.000 0.686 79 G C 0.138 174.843 174.900 -0.324 0.000 1.236 79 G CA -0.261 44.491 45.100 -0.580 0.000 0.786 79 G HN 0.873 nan 8.290 nan 0.000 0.616 80 T N -1.196 113.198 114.554 -0.267 0.000 2.770 80 T HA 0.501 4.841 4.350 -0.016 0.000 0.281 80 T C 1.377 176.065 174.700 -0.021 0.000 0.981 80 T CA 0.603 62.639 62.100 -0.106 0.000 0.955 80 T CB 1.059 69.882 68.868 -0.076 0.000 1.060 80 T HN 0.681 nan 8.240 nan 0.000 0.531 81 H N 0.049 119.005 119.070 -0.192 0.000 2.357 81 H HA -0.067 4.480 4.556 -0.016 0.000 0.301 81 H C 2.390 177.618 175.328 -0.167 0.000 1.082 81 H CA 1.634 57.415 56.048 -0.446 0.000 1.342 81 H CB 0.244 29.638 29.762 -0.613 0.000 1.389 81 H HN 0.905 nan 8.280 nan 0.000 0.511 82 E N 0.647 120.903 120.200 0.092 0.000 2.150 82 E HA -0.232 4.108 4.350 -0.016 0.000 0.193 82 E C 1.953 178.604 176.600 0.084 0.000 0.985 82 E CA 1.016 57.486 56.400 0.118 0.000 0.814 82 E CB -0.509 29.244 29.700 0.089 0.000 0.752 82 E HN 0.570 nan 8.360 nan 0.000 0.466 83 Y N 1.455 121.692 120.300 -0.105 0.000 2.145 83 Y HA -0.243 4.297 4.550 -0.016 0.000 0.286 83 Y C 2.173 177.973 175.900 -0.166 0.000 1.145 83 Y CA 2.204 60.191 58.100 -0.188 0.000 1.148 83 Y CB -0.207 38.048 38.460 -0.341 0.000 0.981 83 Y HN 0.109 nan 8.280 nan 0.000 0.507 84 H N -0.386 118.657 119.070 -0.046 0.000 2.428 84 H HA 0.038 4.585 4.556 -0.016 0.000 0.296 84 H C 2.325 177.719 175.328 0.110 0.000 1.062 84 H CA 1.046 57.042 56.048 -0.085 0.000 1.350 84 H CB -0.603 29.067 29.762 -0.154 0.000 1.403 84 H HN 0.530 nan 8.280 nan 0.000 0.533 85 A N 0.920 123.960 122.820 0.367 0.000 1.930 85 A HA -0.171 4.140 4.320 -0.016 0.000 0.217 85 A C 2.351 180.003 177.584 0.112 0.000 1.175 85 A CA 1.621 53.855 52.037 0.327 0.000 0.627 85 A CB -0.292 18.940 19.000 0.386 0.000 0.815 85 A HN 0.496 nan 8.150 nan 0.000 0.443 86 E N -0.600 119.614 120.200 0.024 0.000 2.152 86 E HA -0.122 4.218 4.350 -0.016 0.000 0.192 86 E C 1.814 178.362 176.600 -0.086 0.000 0.983 86 E CA 1.415 57.791 56.400 -0.040 0.000 0.818 86 E CB -0.122 29.536 29.700 -0.070 0.000 0.758 86 E HN 0.544 nan 8.360 nan 0.000 0.467 87 T N 1.442 115.901 114.554 -0.159 0.000 2.674 87 T HA -0.145 4.195 4.350 -0.016 0.000 0.265 87 T C 1.904 176.587 174.700 -0.028 0.000 1.039 87 T CA 1.455 63.474 62.100 -0.135 0.000 1.150 87 T CB -0.229 68.538 68.868 -0.169 0.000 0.864 87 T HN 0.190 nan 8.240 nan 0.000 0.427 88 I N 0.987 121.570 120.570 0.021 0.000 2.208 88 I HA -0.223 3.937 4.170 -0.016 0.000 0.245 88 I C 2.661 178.790 176.117 0.020 0.000 1.097 88 I CA 1.392 62.713 61.300 0.035 0.000 1.363 88 I CB -0.367 37.666 38.000 0.055 0.000 1.051 88 I HN 0.235 nan 8.210 nan 0.000 0.413 89 K N 1.148 121.557 120.400 0.016 0.000 2.009 89 K HA -0.230 4.081 4.320 -0.016 0.000 0.210 89 K C 1.946 178.551 176.600 0.010 0.000 1.049 89 K CA 1.964 58.258 56.287 0.012 0.000 0.929 89 K CB -0.068 32.438 32.500 0.010 0.000 0.714 89 K HN 0.224 nan 8.250 nan 0.000 0.440 90 N N 0.507 119.206 118.700 -0.002 0.000 2.149 90 N HA -0.147 4.584 4.740 -0.016 0.000 0.188 90 N C 1.775 177.295 175.510 0.017 0.000 1.019 90 N CA 1.260 54.310 53.050 0.000 0.000 0.857 90 N CB -0.400 38.077 38.487 -0.016 0.000 0.997 90 N HN 0.038 nan 8.380 nan 0.000 0.426 91 V N 1.180 121.106 119.914 0.020 0.000 2.358 91 V HA -0.160 3.950 4.120 -0.016 0.000 0.246 91 V C 2.274 178.400 176.094 0.053 0.000 1.047 91 V CA 1.490 63.812 62.300 0.035 0.000 1.035 91 V CB -0.321 31.519 31.823 0.029 0.000 0.658 91 V HN 0.272 nan 8.190 nan 0.000 0.452 92 R N -0.482 120.046 120.500 0.048 0.000 2.090 92 R HA -0.087 4.243 4.340 -0.016 0.000 0.228 92 R C 2.445 178.785 176.300 0.067 0.000 1.110 92 R CA 1.691 57.828 56.100 0.063 0.000 0.973 92 R CB -0.670 29.657 30.300 0.046 0.000 0.869 92 R HN 0.469 nan 8.270 nan 0.000 0.440 93 T N 1.118 115.697 114.554 0.042 0.000 2.684 93 T HA -0.201 4.140 4.350 -0.016 0.000 0.267 93 T C 1.952 176.671 174.700 0.032 0.000 1.036 93 T CA 1.675 63.791 62.100 0.028 0.000 1.148 93 T CB -0.273 68.600 68.868 0.010 0.000 0.863 93 T HN 0.387 nan 8.240 nan 0.000 0.436 94 A N 1.021 123.870 122.820 0.049 0.000 1.898 94 A HA -0.106 4.205 4.320 -0.016 0.000 0.216 94 A C 2.570 180.263 177.584 0.182 0.000 1.181 94 A CA 2.042 54.124 52.037 0.074 0.000 0.620 94 A CB -1.148 17.910 19.000 0.098 0.000 0.819 94 A HN 0.482 nan 8.150 nan 0.000 0.442 95 T N 0.073 114.746 114.554 0.198 0.000 2.737 95 T HA -0.079 4.261 4.350 -0.016 0.000 0.265 95 T C 1.609 176.545 174.700 0.395 0.000 1.038 95 T CA 1.446 63.712 62.100 0.276 0.000 1.144 95 T CB -0.206 68.764 68.868 0.170 0.000 0.866 95 T HN 0.440 nan 8.240 nan 0.000 0.434 96 E N 1.670 122.032 120.200 0.271 0.000 2.478 96 E HA -0.001 4.340 4.350 -0.016 0.000 0.198 96 E C 2.328 179.006 176.600 0.130 0.000 1.046 96 E CA 0.422 56.968 56.400 0.243 0.000 0.870 96 E CB -0.443 29.331 29.700 0.123 0.000 0.818 96 E HN 0.636 nan 8.360 nan 0.000 0.527 97 S N -0.447 115.258 115.700 0.008 0.000 2.547 97 S HA -0.052 4.408 4.470 -0.016 0.000 0.235 97 S C 1.253 175.645 174.600 -0.346 0.000 0.980 97 S CA 0.304 58.373 58.200 -0.219 0.000 0.941 97 S CB -0.381 62.591 63.200 -0.379 0.000 0.763 97 S HN 0.121 nan 8.310 nan 0.000 0.532 98 F N 0.791 120.831 119.950 0.150 0.000 2.678 98 F HA 0.588 5.106 4.527 -0.015 0.000 0.305 98 F C 2.193 178.169 175.800 0.292 0.000 1.090 98 F CA -0.267 57.846 58.000 0.187 0.000 1.272 98 F CB -0.213 38.877 39.000 0.149 0.000 1.060 98 F HN 0.267 nan 8.300 nan 0.000 0.576 99 A N 0.170 123.199 122.820 0.348 0.000 2.015 99 A HA -0.141 4.170 4.320 -0.016 0.000 0.219 99 A C 2.355 179.967 177.584 0.046 0.000 1.163 99 A CA 1.679 53.777 52.037 0.102 0.000 0.646 99 A CB -0.907 18.062 19.000 -0.052 0.000 0.806 99 A HN 0.364 nan 8.150 nan 0.000 0.448 100 S N -0.338 115.409 115.700 0.079 0.000 2.383 100 S HA -0.155 4.305 4.470 -0.016 0.000 0.229 100 S C 0.738 175.381 174.600 0.070 0.000 1.030 100 S CA 1.219 59.448 58.200 0.049 0.000 1.002 100 S CB -0.301 62.924 63.200 0.042 0.000 0.829 100 S HN 0.490 nan 8.310 nan 0.000 0.467 101 D N 2.126 122.601 120.400 0.124 0.000 2.472 101 D HA 0.418 5.048 4.640 -0.016 0.000 0.234 101 D C -2.173 174.247 176.300 0.201 0.000 1.088 101 D CA -2.652 51.431 54.000 0.139 0.000 0.882 101 D CB 1.582 42.459 40.800 0.128 0.000 1.037 101 D HN -0.018 nan 8.370 nan 0.000 0.520 102 P HA -0.061 nan 4.420 nan 0.000 0.219 102 P C 1.618 179.167 177.300 0.416 0.000 1.146 102 P CA 0.720 64.007 63.100 0.311 0.000 0.808 102 P CB 0.392 32.250 31.700 0.263 0.000 0.779 103 I N -1.681 119.053 120.570 0.274 0.000 2.394 103 I HA -0.188 3.973 4.170 -0.016 0.000 0.251 103 I C 2.053 178.190 176.117 0.034 0.000 1.136 103 I CA 1.335 62.659 61.300 0.041 0.000 1.425 103 I CB -0.310 37.684 38.000 -0.011 0.000 1.079 103 I HN -0.059 nan 8.210 nan 0.000 0.425 104 L N -1.276 120.013 121.223 0.110 0.000 2.408 104 L HA 0.026 4.356 4.340 -0.016 0.000 0.215 104 L C 0.749 177.691 176.870 0.119 0.000 1.081 104 L CA -0.283 54.606 54.840 0.082 0.000 0.840 104 L CB -0.200 41.904 42.059 0.075 0.000 1.002 104 L HN 0.124 nan 8.230 nan 0.000 0.468 105 Y N 3.055 123.410 120.300 0.092 0.000 2.916 105 Y HA -0.152 4.389 4.550 -0.015 0.000 0.344 105 Y C 0.449 176.370 175.900 0.034 0.000 1.282 105 Y CA 0.169 58.325 58.100 0.095 0.000 1.604 105 Y CB 0.072 38.615 38.460 0.140 0.000 1.207 105 Y HN 0.029 nan 8.280 nan 0.000 0.561 106 R N 8.080 128.231 120.500 -0.582 0.000 2.255 106 R HA 0.334 4.665 4.340 -0.016 0.000 0.326 106 R C -2.502 173.338 176.300 -0.766 0.000 0.986 106 R CA -1.869 53.917 56.100 -0.523 0.000 0.847 106 R CB 0.790 30.855 30.300 -0.391 0.000 1.111 106 R HN 0.478 nan 8.270 nan 0.000 0.452 107 P HA 0.022 nan 4.420 nan 0.000 0.268 107 P C -0.920 176.391 177.300 0.019 0.000 1.205 107 P CA -0.158 62.845 63.100 -0.162 0.000 0.771 107 P CB 0.809 32.526 31.700 0.028 0.000 0.858 108 V N 2.484 122.404 119.914 0.009 0.000 2.483 108 V HA 0.606 4.717 4.120 -0.016 0.000 0.297 108 V C 0.318 176.457 176.094 0.076 0.000 1.027 108 V CA -0.890 61.419 62.300 0.015 0.000 0.855 108 V CB 1.410 33.211 31.823 -0.036 0.000 0.995 108 V HN 0.658 nan 8.190 nan 0.000 0.424 109 A N 4.463 127.344 122.820 0.102 0.000 2.287 109 A HA 0.830 5.141 4.320 -0.016 0.000 0.273 109 A C -0.415 177.189 177.584 0.033 0.000 1.091 109 A CA -0.442 51.648 52.037 0.088 0.000 0.817 109 A CB 1.059 20.136 19.000 0.129 0.000 1.069 109 A HN 0.763 nan 8.150 nan 0.000 0.492 110 V N 0.707 120.625 119.914 0.007 0.000 2.444 110 V HA 0.613 4.724 4.120 -0.016 0.000 0.294 110 V C 0.252 176.282 176.094 -0.106 0.000 1.022 110 V CA -0.234 62.047 62.300 -0.031 0.000 0.850 110 V CB 1.083 32.895 31.823 -0.019 0.000 0.992 110 V HN 1.161 nan 8.190 nan 0.000 0.426 111 A N 5.384 128.086 122.820 -0.196 0.000 2.303 111 A HA 0.797 5.107 4.320 -0.016 0.000 0.320 111 A C -0.759 176.566 177.584 -0.433 0.000 1.192 111 A CA -0.487 51.251 52.037 -0.498 0.000 0.821 111 A CB 0.985 19.398 19.000 -0.978 0.000 1.188 111 A HN 0.926 nan 8.150 nan 0.000 0.492 112 L N 3.134 124.113 121.223 -0.407 0.000 2.259 112 L HA 0.324 4.655 4.340 -0.016 0.000 0.288 112 L C -0.727 175.965 176.870 -0.297 0.000 1.051 112 L CA -0.494 54.177 54.840 -0.282 0.000 0.824 112 L CB 0.584 42.435 42.059 -0.348 0.000 1.206 112 L HN 0.683 nan 8.230 nan 0.000 0.429 113 D N 3.865 124.196 120.400 -0.116 0.000 2.313 113 D HA 0.139 4.769 4.640 -0.016 0.000 0.239 113 D C -0.185 176.172 176.300 0.096 0.000 1.142 113 D CA -0.149 53.891 54.000 0.067 0.000 0.847 113 D CB 1.425 42.358 40.800 0.221 0.000 1.082 113 D HN 0.573 nan 8.370 nan 0.000 0.480 114 T N 0.884 115.475 114.554 0.062 0.000 2.910 114 T HA 0.151 4.492 4.350 -0.016 0.000 0.293 114 T C 1.286 176.035 174.700 0.083 0.000 1.015 114 T CA -0.581 61.544 62.100 0.042 0.000 1.094 114 T CB 2.098 70.970 68.868 0.008 0.000 0.968 114 T HN 0.409 nan 8.240 nan 0.000 0.521 115 K N 2.220 122.670 120.400 0.084 0.000 2.026 115 K HA 0.136 4.446 4.320 -0.016 0.000 0.208 115 K C 1.200 177.809 176.600 0.014 0.000 1.048 115 K CA 1.306 57.613 56.287 0.034 0.000 0.929 115 K CB -1.049 31.466 32.500 0.024 0.000 0.713 115 K HN 1.191 nan 8.250 nan 0.000 0.439 116 G N 0.513 109.328 108.800 0.025 0.000 2.828 116 G HA2 -0.196 3.755 3.960 -0.016 0.000 0.463 116 G HA3 -0.196 3.755 3.960 -0.016 0.000 0.463 116 G C -2.705 172.182 174.900 -0.021 0.000 1.394 116 G CA -0.408 44.707 45.100 0.025 0.000 0.862 116 G HN 0.256 nan 8.290 nan 0.000 0.540 117 P HA 0.419 nan 4.420 nan 0.000 0.275 117 P C -0.274 176.871 177.300 -0.259 0.000 1.227 117 P CA 0.279 63.324 63.100 -0.092 0.000 0.781 117 P CB 1.123 32.811 31.700 -0.019 0.000 0.906 118 E N 1.287 121.350 120.200 -0.230 0.000 2.416 118 E HA 0.571 4.912 4.350 -0.016 0.000 0.273 118 E C -0.681 175.778 176.600 -0.235 0.000 0.935 118 E CA -0.902 55.337 56.400 -0.268 0.000 0.784 118 E CB 1.914 31.516 29.700 -0.162 0.000 1.301 118 E HN 0.330 nan 8.360 nan 0.000 0.454 119 I N 1.759 122.197 120.570 -0.221 0.000 2.389 119 I HA 0.407 4.567 4.170 -0.016 0.000 0.288 119 I C -0.300 175.770 176.117 -0.079 0.000 0.999 119 I CA -0.775 60.436 61.300 -0.149 0.000 1.129 119 I CB 0.950 38.859 38.000 -0.152 0.000 1.288 119 I HN 0.119 nan 8.210 nan 0.000 0.444 120 R N 3.314 123.790 120.500 -0.041 0.000 2.711 120 R HA 0.566 4.897 4.340 -0.016 0.000 0.284 120 R C -0.117 176.203 176.300 0.033 0.000 0.968 120 R CA -0.617 55.489 56.100 0.012 0.000 0.924 120 R CB 2.368 32.697 30.300 0.049 0.000 1.162 120 R HN 0.742 nan 8.270 nan 0.000 0.465 121 T N -1.662 112.937 114.554 0.076 0.000 2.824 121 T HA 0.570 4.910 4.350 -0.016 0.000 0.277 121 T C 0.805 175.667 174.700 0.271 0.000 0.975 121 T CA -0.489 61.696 62.100 0.142 0.000 0.966 121 T CB 1.541 70.477 68.868 0.114 0.000 1.054 121 T HN 0.528 nan 8.240 nan 0.000 0.533 122 G N -0.770 108.273 108.800 0.404 0.000 2.606 122 G HA2 0.634 4.585 3.960 -0.016 0.000 0.262 122 G HA3 0.634 4.585 3.960 -0.016 0.000 0.262 122 G C -0.241 174.746 174.900 0.146 0.000 1.394 122 G CA -0.540 44.753 45.100 0.323 0.000 1.044 122 G HN 1.232 nan 8.290 nan 0.000 0.553 123 L N -1.346 119.914 121.223 0.061 0.000 2.350 123 L HA 0.806 5.136 4.340 -0.016 0.000 0.275 123 L C 1.139 178.026 176.870 0.028 0.000 1.099 123 L CA -0.536 54.321 54.840 0.029 0.000 0.808 123 L CB -0.320 41.734 42.059 -0.008 0.000 1.149 123 L HN 1.237 nan 8.230 nan 0.000 0.442 131 E N 0.362 120.568 120.200 0.010 0.000 2.314 131 E HA 0.653 4.993 4.350 -0.016 0.000 0.272 131 E C -0.638 175.970 176.600 0.013 0.000 0.884 131 E CA -0.698 55.710 56.400 0.013 0.000 0.753 131 E CB 2.448 32.154 29.700 0.011 0.000 1.213 131 E HN 1.229 nan 8.360 nan 0.000 0.432 132 V N 1.474 121.398 119.914 0.017 0.000 2.547 132 V HA 0.473 4.583 4.120 -0.016 0.000 0.299 132 V C -0.309 175.794 176.094 0.016 0.000 1.040 132 V CA -0.708 61.602 62.300 0.016 0.000 0.913 132 V CB 1.718 33.553 31.823 0.021 0.000 0.992 132 V HN 0.527 nan 8.190 nan 0.000 0.449 133 E N 2.924 123.131 120.200 0.013 0.000 2.167 133 E HA 0.687 5.028 4.350 -0.016 0.000 0.284 133 E C -0.477 176.132 176.600 0.014 0.000 1.016 133 E CA 0.173 56.580 56.400 0.012 0.000 0.817 133 E CB 1.137 30.843 29.700 0.009 0.000 1.080 133 E HN 1.198 nan 8.360 nan 0.000 0.397 134 L N 2.170 123.403 121.223 0.015 0.000 2.275 134 L HA 0.820 5.151 4.340 -0.016 0.000 0.288 134 L C 0.609 177.487 176.870 0.014 0.000 1.046 134 L CA -0.488 54.362 54.840 0.017 0.000 0.805 134 L CB 0.111 42.184 42.059 0.022 0.000 1.193 134 L HN 0.679 nan 8.230 nan 0.000 0.426 135 K N 2.763 123.171 120.400 0.014 0.000 2.227 135 K HA 0.713 5.024 4.320 -0.016 0.000 0.280 135 K C 0.542 177.150 176.600 0.013 0.000 1.041 135 K CA -0.130 56.164 56.287 0.012 0.000 0.905 135 K CB 0.095 32.601 32.500 0.010 0.000 1.068 135 K HN 1.964 nan 8.250 nan 0.000 0.470 136 K N 0.597 121.004 120.400 0.012 0.000 2.466 136 K HA 0.429 4.740 4.320 -0.016 0.000 0.278 136 K C 1.495 178.104 176.600 0.014 0.000 1.048 136 K CA 0.643 56.938 56.287 0.013 0.000 1.088 136 K CB -0.889 31.617 32.500 0.010 0.000 0.884 136 K HN 2.315 nan 8.250 nan 0.000 0.478 137 G N -0.172 108.638 108.800 0.017 0.000 2.194 137 G HA2 0.140 4.090 3.960 -0.016 0.000 0.236 137 G HA3 0.140 4.090 3.960 -0.016 0.000 0.236 137 G C 0.625 175.535 174.900 0.017 0.000 0.987 137 G CA 0.445 45.555 45.100 0.016 0.000 0.635 137 G HN 2.006 nan 8.290 nan 0.000 0.520 138 A N 0.057 122.887 122.820 0.017 0.000 2.313 138 A HA 0.733 5.044 4.320 -0.016 0.000 0.261 138 A C 0.740 178.336 177.584 0.020 0.000 1.090 138 A CA 1.039 53.086 52.037 0.017 0.000 0.807 138 A CB 0.365 19.375 19.000 0.016 0.000 1.055 138 A HN 0.719 nan 8.150 nan 0.000 0.492 139 T N 0.636 115.201 114.554 0.019 0.000 2.909 139 T HA 0.494 4.834 4.350 -0.016 0.000 0.289 139 T C -0.651 174.064 174.700 0.025 0.000 1.005 139 T CA 0.188 62.301 62.100 0.022 0.000 1.084 139 T CB 0.625 69.504 68.868 0.019 0.000 0.975 139 T HN 0.561 nan 8.240 nan 0.000 0.509 140 L N 2.061 123.303 121.223 0.032 0.000 2.464 140 L HA 0.669 5.000 4.340 -0.016 0.000 0.266 140 L C -0.487 176.409 176.870 0.044 0.000 0.965 140 L CA -0.591 54.270 54.840 0.036 0.000 0.833 140 L CB 1.138 43.221 42.059 0.040 0.000 1.296 140 L HN 0.660 nan 8.230 nan 0.000 0.405 141 K N 4.598 125.024 120.400 0.042 0.000 2.211 141 K HA 0.868 5.178 4.320 -0.016 0.000 0.275 141 K C -0.248 176.396 176.600 0.073 0.000 1.024 141 K CA 0.230 56.551 56.287 0.057 0.000 0.887 141 K CB 0.694 33.205 32.500 0.019 0.000 1.084 141 K HN 1.127 nan 8.250 nan 0.000 0.463 142 I N 1.008 121.630 120.570 0.087 0.000 2.395 142 I HA 0.738 4.898 4.170 -0.016 0.000 0.289 142 I C 0.568 176.749 176.117 0.107 0.000 1.023 142 I CA -0.348 60.995 61.300 0.072 0.000 1.350 142 I CB 0.897 38.917 38.000 0.033 0.000 1.409 142 I HN 0.752 nan 8.210 nan 0.000 0.507 143 T N 4.583 119.196 114.554 0.097 0.000 2.876 143 T HA 0.669 5.009 4.350 -0.016 0.000 0.289 143 T C 0.532 175.260 174.700 0.047 0.000 1.014 143 T CA -0.192 61.994 62.100 0.143 0.000 0.986 143 T CB 1.113 70.096 68.868 0.193 0.000 1.021 143 T HN 0.611 nan 8.240 nan 0.000 0.458 144 L N 2.168 123.425 121.223 0.058 0.000 2.640 144 L HA 0.329 4.659 4.340 -0.016 0.000 0.230 144 L C 0.534 177.585 176.870 0.302 0.000 1.123 144 L CA -0.123 54.703 54.840 -0.024 0.000 0.900 144 L CB 0.217 42.237 42.059 -0.065 0.000 1.146 144 L HN 0.575 nan 8.230 nan 0.000 0.484 145 D N 0.522 121.131 120.400 0.349 0.000 2.346 145 D HA -0.036 4.595 4.640 -0.016 0.000 0.260 145 D C 1.033 177.531 176.300 0.330 0.000 1.252 145 D CA 0.135 54.314 54.000 0.299 0.000 0.895 145 D CB 0.572 41.482 40.800 0.183 0.000 1.097 145 D HN -0.025 nan 8.370 nan 0.000 0.489 146 N N 3.314 122.152 118.700 0.230 0.000 2.585 146 N HA -0.138 4.593 4.740 -0.016 0.000 0.188 146 N C 1.326 176.692 175.510 -0.240 0.000 1.102 146 N CA 0.700 53.686 53.050 -0.107 0.000 0.920 146 N CB 0.039 38.513 38.487 -0.021 0.000 0.963 146 N HN 0.557 nan 8.380 nan 0.000 0.447 147 A N 0.239 123.003 122.820 -0.093 0.000 2.015 147 A HA -0.093 4.218 4.320 -0.016 0.000 0.219 147 A C 2.087 179.599 177.584 -0.119 0.000 1.163 147 A CA 1.413 53.394 52.037 -0.093 0.000 0.646 147 A CB -1.104 17.876 19.000 -0.033 0.000 0.806 147 A HN 0.504 nan 8.150 nan 0.000 0.448 148 Y N -1.261 118.975 120.300 -0.106 0.000 2.461 148 Y HA 0.458 4.999 4.550 -0.016 0.000 0.277 148 Y C 1.962 177.732 175.900 -0.216 0.000 1.182 148 Y CA 0.643 58.699 58.100 -0.075 0.000 1.276 148 Y CB -0.841 37.659 38.460 0.067 0.000 1.087 148 Y HN 0.467 nan 8.280 nan 0.000 0.519 149 M N 0.013 119.244 119.600 -0.614 0.000 2.149 149 M HA -0.183 4.288 4.480 -0.016 0.000 0.261 149 M C 0.593 176.604 176.300 -0.483 0.000 1.064 149 M CA 2.501 57.138 55.300 -1.105 0.000 1.102 149 M CB 0.066 31.857 32.600 -1.348 0.000 1.369 149 M HN 0.548 nan 8.290 nan 0.000 0.408 150 E N -0.361 119.668 120.200 -0.286 0.000 2.734 150 E HA 0.125 4.465 4.350 -0.016 0.000 0.211 150 E C -0.020 176.531 176.600 -0.081 0.000 0.991 150 E CA -0.039 56.273 56.400 -0.146 0.000 1.065 150 E CB 0.710 30.329 29.700 -0.134 0.000 1.047 150 E HN 0.386 nan 8.360 nan 0.000 0.470 151 K N 0.622 120.982 120.400 -0.067 0.000 3.123 151 K HA 0.272 4.582 4.320 -0.016 0.000 0.209 151 K C -0.329 176.278 176.600 0.011 0.000 1.132 151 K CA -0.401 55.870 56.287 -0.027 0.000 0.992 151 K CB -0.854 31.625 32.500 -0.035 0.000 0.773 151 K HN 0.104 nan 8.250 nan 0.000 0.458 152 C N 2.420 121.741 119.300 0.034 0.000 2.601 152 C HA 0.693 5.143 4.460 -0.016 0.000 0.409 152 C C 0.329 175.346 174.990 0.044 0.000 1.293 152 C CA -0.214 58.844 59.018 0.066 0.000 2.101 152 C CB -0.074 27.725 27.740 0.097 0.000 2.639 152 C HN 0.913 nan 8.230 nan 0.000 0.592 153 D N 0.234 120.660 120.400 0.044 0.000 2.825 153 D HA 0.439 5.069 4.640 -0.016 0.000 0.327 153 D C 0.495 176.815 176.300 0.033 0.000 1.277 153 D CA -0.097 53.922 54.000 0.031 0.000 0.950 153 D CB 0.248 41.060 40.800 0.020 0.000 1.438 153 D HN 0.338 nan 8.370 nan 0.000 0.526 154 E N -0.641 119.574 120.200 0.024 0.000 2.472 154 E HA -0.079 4.261 4.350 -0.016 0.000 0.200 154 E C 0.943 177.557 176.600 0.023 0.000 1.046 154 E CA 1.180 57.594 56.400 0.023 0.000 0.871 154 E CB -0.890 28.820 29.700 0.018 0.000 0.806 154 E HN 0.407 nan 8.360 nan 0.000 0.533 155 N N -1.302 117.411 118.700 0.021 0.000 2.454 155 N HA 0.242 4.973 4.740 -0.016 0.000 0.177 155 N C 0.402 175.925 175.510 0.022 0.000 1.049 155 N CA 1.180 54.240 53.050 0.016 0.000 0.887 155 N CB 1.127 39.618 38.487 0.007 0.000 1.095 155 N HN 0.609 nan 8.380 nan 0.000 0.446 156 I N 0.551 121.141 120.570 0.033 0.000 2.569 156 I HA 0.663 4.823 4.170 -0.016 0.000 0.290 156 I C -1.566 174.598 176.117 0.078 0.000 1.088 156 I CA -1.052 60.278 61.300 0.049 0.000 1.047 156 I CB 1.835 39.860 38.000 0.041 0.000 1.237 156 I HN -0.037 nan 8.210 nan 0.000 0.421 157 L N 5.236 126.519 121.223 0.100 0.000 2.409 157 L HA 0.865 5.195 4.340 -0.016 0.000 0.272 157 L C -1.065 175.914 176.870 0.183 0.000 0.980 157 L CA -0.728 54.190 54.840 0.130 0.000 0.826 157 L CB 1.717 43.831 42.059 0.091 0.000 1.268 157 L HN 0.897 nan 8.230 nan 0.000 0.407 158 W N 6.601 127.920 121.300 0.031 0.000 2.417 158 W HA 0.704 5.355 4.660 -0.015 0.000 0.317 158 W C -1.557 174.987 176.519 0.042 0.000 1.121 158 W CA -0.523 56.844 57.345 0.036 0.000 1.208 158 W CB 1.020 30.497 29.460 0.029 0.000 1.253 158 W HN 0.486 nan 8.180 nan 0.000 0.533 159 L N 5.061 125.823 121.223 -0.768 0.000 2.303 159 L HA 0.312 4.643 4.340 -0.016 0.000 0.266 159 L C 0.560 176.513 176.870 -1.528 0.000 1.011 159 L CA -0.812 53.547 54.840 -0.802 0.000 0.818 159 L CB 1.952 43.789 42.059 -0.370 0.000 1.326 159 L HN 0.555 nan 8.230 nan 0.000 0.435 160 D N -1.063 118.837 120.400 -0.832 0.000 2.368 160 D HA -0.058 4.573 4.640 -0.016 0.000 0.218 160 D C -0.005 176.214 176.300 -0.134 0.000 1.112 160 D CA 0.024 53.719 54.000 -0.508 0.000 0.834 160 D CB -0.157 40.587 40.800 -0.093 0.000 0.953 160 D HN 0.381 nan 8.370 nan 0.000 0.505 161 Y N 1.787 121.918 120.300 -0.282 0.000 2.594 161 Y HA 0.241 4.782 4.550 -0.016 0.000 0.342 161 Y C 0.912 176.720 175.900 -0.152 0.000 1.010 161 Y CA -0.839 57.164 58.100 -0.161 0.000 1.270 161 Y CB 0.655 39.038 38.460 -0.128 0.000 1.125 161 Y HN -0.268 nan 8.280 nan 0.000 0.513 162 K N 2.738 123.072 120.400 -0.110 0.000 2.442 162 K HA -0.098 4.212 4.320 -0.016 0.000 0.198 162 K C 0.739 177.148 176.600 -0.318 0.000 1.042 162 K CA 0.443 56.622 56.287 -0.180 0.000 0.958 162 K CB 0.176 32.643 32.500 -0.055 0.000 0.766 162 K HN 0.553 nan 8.250 nan 0.000 0.474 163 N N 1.042 119.366 118.700 -0.627 0.000 2.214 163 N HA 0.087 4.817 4.740 -0.016 0.000 0.214 163 N C 1.088 176.133 175.510 -0.775 0.000 1.132 163 N CA -0.011 52.682 53.050 -0.596 0.000 0.856 163 N CB 0.308 38.574 38.487 -0.368 0.000 1.020 163 N HN 0.171 nan 8.380 nan 0.000 0.509 164 I N -0.002 120.006 120.570 -0.937 0.000 2.264 164 I HA -0.336 3.825 4.170 -0.016 0.000 0.248 164 I C 1.455 177.412 176.117 -0.267 0.000 1.111 164 I CA 1.127 62.085 61.300 -0.570 0.000 1.382 164 I CB 0.113 37.943 38.000 -0.283 0.000 1.060 164 I HN 0.141 nan 8.210 nan 0.000 0.418 165 C N 1.287 120.439 119.300 -0.246 0.000 2.432 165 C HA -0.117 4.333 4.460 -0.016 0.000 0.280 165 C C 3.074 177.976 174.990 -0.147 0.000 1.353 165 C CA 1.381 60.293 59.018 -0.177 0.000 1.766 165 C CB -1.557 26.069 27.740 -0.189 0.000 1.924 165 C HN 0.624 nan 8.230 nan 0.000 0.509 166 K N 0.251 120.557 120.400 -0.157 0.000 2.296 166 K HA 0.081 4.392 4.320 -0.016 0.000 0.200 166 K C 1.594 178.152 176.600 -0.071 0.000 1.048 166 K CA 1.627 57.850 56.287 -0.106 0.000 0.966 166 K CB -0.721 31.718 32.500 -0.101 0.000 0.754 166 K HN 0.655 nan 8.250 nan 0.000 0.466 167 V N -5.061 114.813 119.914 -0.066 0.000 3.578 167 V HA 0.660 4.771 4.120 -0.016 0.000 0.290 167 V C 0.845 176.932 176.094 -0.011 0.000 1.376 167 V CA 0.133 62.429 62.300 -0.007 0.000 1.083 167 V CB -0.340 31.530 31.823 0.078 0.000 0.911 167 V HN 0.339 nan 8.190 nan 0.000 0.433 168 V N -0.433 119.458 119.914 -0.038 0.000 2.919 168 V HA 1.042 5.152 4.120 -0.016 0.000 0.316 168 V C -0.227 175.837 176.094 -0.049 0.000 1.077 168 V CA -0.359 61.917 62.300 -0.040 0.000 0.977 168 V CB 1.704 33.502 31.823 -0.041 0.000 1.039 168 V HN 0.576 nan 8.190 nan 0.000 0.441 169 E N 1.066 121.239 120.200 -0.045 0.000 2.369 169 E HA 0.872 5.213 4.350 -0.016 0.000 0.270 169 E C -0.232 176.347 176.600 -0.036 0.000 0.909 169 E CA -0.458 55.916 56.400 -0.042 0.000 0.775 169 E CB 1.182 30.858 29.700 -0.039 0.000 1.270 169 E HN 2.586 nan 8.360 nan 0.000 0.445 170 V N 0.203 120.099 119.914 -0.030 0.000 2.625 170 V HA 0.412 4.523 4.120 -0.016 0.000 0.305 170 V C 1.745 177.828 176.094 -0.019 0.000 1.055 170 V CA 2.082 64.370 62.300 -0.019 0.000 1.209 170 V CB -0.408 31.407 31.823 -0.014 0.000 0.877 170 V HN 2.267 nan 8.190 nan 0.000 0.489 171 G N 3.114 111.906 108.800 -0.014 0.000 2.254 171 G HA2 -0.144 3.807 3.960 -0.016 0.000 0.225 171 G HA3 -0.144 3.807 3.960 -0.016 0.000 0.225 171 G C 0.605 175.490 174.900 -0.024 0.000 1.003 171 G CA 0.328 45.420 45.100 -0.014 0.000 0.622 171 G HN 1.569 nan 8.290 nan 0.000 0.507 172 S N 1.049 116.728 115.700 -0.036 0.000 2.579 172 S HA 0.500 4.961 4.470 -0.016 0.000 0.275 172 S C 0.332 174.896 174.600 -0.060 0.000 1.345 172 S CA 0.212 58.378 58.200 -0.057 0.000 1.031 172 S CB 1.257 64.420 63.200 -0.061 0.000 0.892 172 S HN 0.511 nan 8.310 nan 0.000 0.529 173 K N 1.403 121.738 120.400 -0.110 0.000 2.138 173 K HA 0.603 4.914 4.320 -0.016 0.000 0.263 173 K C -0.800 175.665 176.600 -0.225 0.000 0.965 173 K CA -0.273 55.933 56.287 -0.135 0.000 0.868 173 K CB 1.172 33.567 32.500 -0.175 0.000 1.083 173 K HN 0.455 nan 8.250 nan 0.000 0.443 174 I N 2.844 123.347 120.570 -0.112 0.000 2.466 174 I HA 0.304 4.464 4.170 -0.016 0.000 0.289 174 I C -0.986 175.207 176.117 0.126 0.000 1.026 174 I CA -0.837 60.419 61.300 -0.074 0.000 1.078 174 I CB 1.299 39.300 38.000 0.001 0.000 1.249 174 I HN 0.516 nan 8.210 nan 0.000 0.429 175 Y N 4.931 125.240 120.300 0.014 0.000 2.352 175 Y HA 0.643 5.183 4.550 -0.018 0.000 0.339 175 Y C -0.195 175.710 175.900 0.008 0.000 0.992 175 Y CA -1.291 56.816 58.100 0.012 0.000 1.100 175 Y CB 2.360 40.828 38.460 0.014 0.000 1.192 175 Y HN 0.175 nan 8.280 nan 0.000 0.458 176 V N 2.174 122.187 119.914 0.166 0.000 2.680 176 V HA 0.215 4.325 4.120 -0.016 0.000 0.309 176 V C -0.445 175.685 176.094 0.060 0.000 1.052 176 V CA -0.934 61.421 62.300 0.091 0.000 0.908 176 V CB 1.618 33.484 31.823 0.072 0.000 1.001 176 V HN 0.896 nan 8.190 nan 0.000 0.431 177 D N 3.223 123.651 120.400 0.047 0.000 3.133 177 D HA -0.161 4.469 4.640 -0.016 0.000 0.239 177 D C 0.126 176.441 176.300 0.025 0.000 1.136 177 D CA 0.880 54.899 54.000 0.032 0.000 0.898 177 D CB -0.933 39.883 40.800 0.025 0.000 0.959 177 D HN 0.892 nan 8.370 nan 0.000 0.415 178 D N 0.611 121.031 120.400 0.033 0.000 2.704 178 D HA -0.118 4.512 4.640 -0.016 0.000 0.232 178 D C 1.393 177.697 176.300 0.005 0.000 1.183 178 D CA 2.558 56.575 54.000 0.029 0.000 0.647 178 D CB -1.340 39.474 40.800 0.023 0.000 1.013 178 D HN 0.999 nan 8.370 nan 0.000 0.415 179 G N -1.410 107.393 108.800 0.006 0.000 2.189 179 G HA2 -0.402 3.549 3.960 -0.016 0.000 0.267 179 G HA3 -0.402 3.549 3.960 -0.016 0.000 0.267 179 G C 1.236 176.033 174.900 -0.171 0.000 0.975 179 G CA 0.581 45.597 45.100 -0.140 0.000 0.644 179 G HN 0.526 nan 8.290 nan 0.000 0.537 180 L N -0.635 120.545 121.223 -0.073 0.000 2.046 180 L HA 0.175 4.506 4.340 -0.016 0.000 0.208 180 L C 1.581 178.416 176.870 -0.059 0.000 1.077 180 L CA 1.116 55.921 54.840 -0.059 0.000 0.747 180 L CB -0.193 41.852 42.059 -0.023 0.000 0.896 180 L HN 0.317 nan 8.230 nan 0.000 0.432 181 I N -1.102 119.451 120.570 -0.028 0.000 2.412 181 I HA 0.140 4.300 4.170 -0.016 0.000 0.296 181 I C 0.113 176.246 176.117 0.027 0.000 0.987 181 I CA 0.066 61.366 61.300 -0.000 0.000 1.180 181 I CB 1.831 39.849 38.000 0.030 0.000 1.340 181 I HN -0.151 nan 8.210 nan 0.000 0.455 182 S N 6.876 122.600 115.700 0.039 0.000 2.498 182 S HA 0.714 5.174 4.470 -0.016 0.000 0.317 182 S C -0.791 173.894 174.600 0.142 0.000 1.090 182 S CA -0.580 57.707 58.200 0.145 0.000 1.089 182 S CB 0.415 63.648 63.200 0.055 0.000 0.997 182 S HN 0.432 nan 8.310 nan 0.000 0.470 183 L N 3.968 125.292 121.223 0.169 0.000 2.334 183 L HA 0.626 4.957 4.340 -0.016 0.000 0.273 183 L C -0.042 176.876 176.870 0.080 0.000 1.013 183 L CA -0.725 54.175 54.840 0.098 0.000 0.816 183 L CB 1.892 43.997 42.059 0.076 0.000 1.278 183 L HN 0.547 nan 8.230 nan 0.000 0.431 184 Q N 1.699 121.531 119.800 0.054 0.000 2.325 184 Q HA 0.372 4.703 4.340 -0.016 0.000 0.270 184 Q C -1.282 174.732 176.000 0.023 0.000 1.020 184 Q CA -0.721 55.102 55.803 0.033 0.000 0.785 184 Q CB 2.393 31.151 28.738 0.034 0.000 1.259 184 Q HN 0.472 nan 8.270 nan 0.000 0.452 185 V N 5.479 125.399 119.914 0.010 0.000 2.493 185 V HA -0.038 4.073 4.120 -0.016 0.000 0.292 185 V C 0.890 176.990 176.094 0.011 0.000 1.016 185 V CA 0.550 62.856 62.300 0.009 0.000 1.097 185 V CB 0.579 32.397 31.823 -0.008 0.000 0.947 185 V HN 0.734 nan 8.190 nan 0.000 0.479 186 K N 3.100 123.513 120.400 0.021 0.000 2.370 186 K HA 0.294 4.605 4.320 -0.016 0.000 0.194 186 K C 0.702 177.316 176.600 0.023 0.000 1.070 186 K CA 0.695 56.995 56.287 0.021 0.000 0.998 186 K CB 0.734 33.250 32.500 0.027 0.000 0.911 186 K HN 0.832 nan 8.250 nan 0.000 0.533 187 Q N 0.539 120.358 119.800 0.031 0.000 2.353 187 Q HA 0.595 4.926 4.340 -0.016 0.000 0.275 187 Q C -1.166 174.842 176.000 0.013 0.000 1.029 187 Q CA -0.719 55.102 55.803 0.031 0.000 0.848 187 Q CB 1.024 29.801 28.738 0.065 0.000 1.390 187 Q HN 0.175 nan 8.270 nan 0.000 0.401 188 K N -0.150 120.224 120.400 -0.045 0.000 2.259 188 K HA 0.950 5.260 4.320 -0.016 0.000 0.252 188 K C 0.623 177.062 176.600 -0.268 0.000 0.936 188 K CA -0.011 56.195 56.287 -0.135 0.000 0.810 188 K CB 1.721 34.148 32.500 -0.121 0.000 1.143 188 K HN 1.687 nan 8.250 nan 0.000 0.427 189 G N -0.550 107.895 108.800 -0.592 0.000 3.414 189 G HA2 0.551 4.501 3.960 -0.016 0.000 0.196 189 G HA3 0.551 4.501 3.960 -0.016 0.000 0.196 189 G C 0.979 175.465 174.900 -0.690 0.000 1.486 189 G CA 0.874 45.355 45.100 -1.031 0.000 0.811 189 G HN 1.128 nan 8.290 nan 0.000 0.704 190 A N -0.441 121.912 122.820 -0.778 0.000 2.080 190 A HA 0.327 4.638 4.320 -0.016 0.000 0.211 190 A C 1.147 178.587 177.584 -0.240 0.000 1.708 190 A CA 1.486 53.330 52.037 -0.322 0.000 0.825 190 A CB 0.165 19.084 19.000 -0.136 0.000 1.261 190 A HN 0.493 nan 8.150 nan 0.000 0.573 191 D N -0.491 119.821 120.400 -0.146 0.000 2.772 191 D HA 0.367 4.998 4.640 -0.016 0.000 0.272 191 D C -0.374 175.988 176.300 0.104 0.000 1.314 191 D CA -0.259 53.730 54.000 -0.019 0.000 0.835 191 D CB -0.328 40.513 40.800 0.069 0.000 1.080 191 D HN 0.368 nan 8.370 nan 0.000 0.482 192 F N -1.561 118.371 119.950 -0.030 0.000 2.693 192 F HA 0.673 5.190 4.527 -0.016 0.000 0.309 192 F C -2.231 173.552 175.800 -0.028 0.000 1.129 192 F CA -1.388 56.598 58.000 -0.023 0.000 0.948 192 F CB 1.010 40.009 39.000 -0.001 0.000 1.315 192 F HN -0.242 nan 8.300 nan 0.000 0.447 193 L N 2.538 123.881 121.223 0.201 0.000 2.370 193 L HA 0.947 5.277 4.340 -0.016 0.000 0.266 193 L C -0.536 176.451 176.870 0.196 0.000 1.002 193 L CA -1.374 53.540 54.840 0.122 0.000 0.818 193 L CB 1.904 43.979 42.059 0.028 0.000 1.325 193 L HN 0.965 nan 8.230 nan 0.000 0.418 194 V N 0.580 120.588 119.914 0.156 0.000 2.384 194 V HA 0.750 4.860 4.120 -0.016 0.000 0.287 194 V C 0.133 176.267 176.094 0.067 0.000 1.020 194 V CA -0.328 62.040 62.300 0.114 0.000 0.850 194 V CB 1.593 33.485 31.823 0.115 0.000 0.987 194 V HN 0.707 nan 8.190 nan 0.000 0.436 195 T N 1.415 116.002 114.554 0.055 0.000 2.932 195 T HA 0.738 5.079 4.350 -0.016 0.000 0.289 195 T C -0.492 174.231 174.700 0.039 0.000 1.039 195 T CA -0.590 61.536 62.100 0.043 0.000 1.024 195 T CB 2.004 70.898 68.868 0.044 0.000 1.090 195 T HN 0.853 nan 8.240 nan 0.000 0.496 196 E N 1.203 121.425 120.200 0.036 0.000 2.166 196 E HA 0.484 4.824 4.350 -0.016 0.000 0.275 196 E C -0.907 175.716 176.600 0.038 0.000 0.941 196 E CA -0.939 55.481 56.400 0.033 0.000 0.784 196 E CB 1.563 31.280 29.700 0.029 0.000 1.115 196 E HN 0.555 nan 8.360 nan 0.000 0.399 197 V N 5.686 125.621 119.914 0.035 0.000 2.421 197 V HA -0.028 4.083 4.120 -0.016 0.000 0.271 197 V C 1.017 177.132 176.094 0.034 0.000 1.031 197 V CA 0.514 62.836 62.300 0.037 0.000 1.032 197 V CB 0.617 32.458 31.823 0.031 0.000 1.009 197 V HN 0.827 nan 8.190 nan 0.000 0.477 198 E N 3.575 123.800 120.200 0.042 0.000 2.014 198 E HA -0.045 4.295 4.350 -0.016 0.000 0.190 198 E C 0.230 176.843 176.600 0.021 0.000 0.980 198 E CA 0.942 57.363 56.400 0.035 0.000 0.807 198 E CB 0.142 29.872 29.700 0.050 0.000 0.770 198 E HN 0.733 nan 8.360 nan 0.000 0.451 199 N N 0.569 119.278 118.700 0.016 0.000 2.476 199 N HA 0.257 4.987 4.740 -0.016 0.000 0.257 199 N C -0.293 175.219 175.510 0.002 0.000 0.970 199 N CA -0.558 52.491 53.050 -0.002 0.000 0.938 199 N CB 1.970 40.439 38.487 -0.029 0.000 1.144 199 N HN 0.073 nan 8.380 nan 0.000 0.500 200 G N 0.783 109.586 108.800 0.005 0.000 2.546 200 G HA2 0.724 4.674 3.960 -0.016 0.000 0.239 200 G HA3 0.724 4.674 3.960 -0.016 0.000 0.239 200 G C 0.288 175.190 174.900 0.003 0.000 1.476 200 G CA 0.144 45.249 45.100 0.008 0.000 1.064 200 G HN 0.748 nan 8.290 nan 0.000 0.561 201 G N -2.351 106.453 108.800 0.006 0.000 2.343 201 G HA2 0.232 4.182 3.960 -0.016 0.000 0.562 201 G HA3 0.232 4.182 3.960 -0.016 0.000 0.562 201 G C -0.407 174.498 174.900 0.008 0.000 1.269 201 G CA 0.058 45.160 45.100 0.004 0.000 1.011 201 G HN 1.106 nan 8.290 nan 0.000 0.498 202 S N 0.038 115.743 115.700 0.007 0.000 2.422 202 S HA 0.610 5.071 4.470 -0.016 0.000 0.283 202 S C 0.873 175.482 174.600 0.015 0.000 1.163 202 S CA 0.371 58.578 58.200 0.010 0.000 1.054 202 S CB 0.222 63.427 63.200 0.008 0.000 0.967 202 S HN 1.762 nan 8.310 nan 0.000 0.499 203 L N 2.884 124.118 121.223 0.019 0.000 2.350 203 L HA 0.954 5.285 4.340 -0.016 0.000 0.275 203 L C 0.824 177.710 176.870 0.026 0.000 1.099 203 L CA -0.342 54.514 54.840 0.026 0.000 0.808 203 L CB 0.100 42.178 42.059 0.032 0.000 1.149 203 L HN 0.841 nan 8.230 nan 0.000 0.442 204 G N 0.468 109.286 108.800 0.030 0.000 3.251 204 G HA2 0.633 4.583 3.960 -0.016 0.000 0.248 204 G HA3 0.633 4.583 3.960 -0.016 0.000 0.248 204 G C -0.306 174.618 174.900 0.039 0.000 1.320 204 G CA 0.026 45.143 45.100 0.029 0.000 0.982 204 G HN 0.904 nan 8.290 nan 0.000 0.575 205 S N -0.540 115.182 115.700 0.037 0.000 2.617 205 S HA 0.526 4.986 4.470 -0.016 0.000 0.283 205 S C 0.631 175.263 174.600 0.053 0.000 1.189 205 S CA 0.483 58.712 58.200 0.048 0.000 1.036 205 S CB 1.264 64.486 63.200 0.036 0.000 1.014 205 S HN 1.791 nan 8.310 nan 0.000 0.522 206 K N 0.457 120.901 120.400 0.074 0.000 3.150 206 K HA -0.163 4.148 4.320 -0.016 0.000 0.267 206 K C -0.434 176.200 176.600 0.058 0.000 1.028 206 K CA 1.182 57.513 56.287 0.074 0.000 0.753 206 K CB -2.393 30.142 32.500 0.059 0.000 1.288 206 K HN 0.371 nan 8.250 nan 0.000 0.473 207 K N 0.077 120.511 120.400 0.057 0.000 2.143 207 K HA 0.578 4.888 4.320 -0.016 0.000 0.272 207 K C 1.062 177.681 176.600 0.031 0.000 1.001 207 K CA -0.224 56.089 56.287 0.042 0.000 0.915 207 K CB 1.424 33.949 32.500 0.043 0.000 1.047 207 K HN 0.631 nan 8.250 nan 0.000 0.458 208 G N 0.786 109.598 108.800 0.020 0.000 2.398 208 G HA2 0.341 4.291 3.960 -0.016 0.000 0.246 208 G HA3 0.341 4.291 3.960 -0.016 0.000 0.246 208 G C -0.613 174.291 174.900 0.007 0.000 1.289 208 G CA -0.293 44.806 45.100 -0.002 0.000 0.869 208 G HN 0.247 nan 8.290 nan 0.000 0.543 209 V N 2.893 122.795 119.914 -0.020 0.000 2.656 209 V HA 0.404 4.514 4.120 -0.016 0.000 0.307 209 V C -0.605 175.472 176.094 -0.029 0.000 1.051 209 V CA -1.035 61.265 62.300 -0.001 0.000 0.893 209 V CB 2.143 33.962 31.823 -0.006 0.000 0.999 209 V HN 0.804 nan 8.190 nan 0.000 0.426 210 N N 3.454 122.166 118.700 0.019 0.000 2.240 210 N HA 0.713 5.443 4.740 -0.016 0.000 0.302 210 N C -1.154 174.321 175.510 -0.059 0.000 1.106 210 N CA -0.621 52.430 53.050 0.002 0.000 0.778 210 N CB 2.240 40.777 38.487 0.084 0.000 1.431 210 N HN 0.552 nan 8.380 nan 0.000 0.479 211 L N 1.922 123.113 121.223 -0.053 0.000 2.435 211 L HA 0.465 4.796 4.340 -0.016 0.000 0.253 211 L C -2.353 174.442 176.870 -0.126 0.000 1.087 211 L CA -1.767 53.018 54.840 -0.093 0.000 0.950 211 L CB 0.698 42.760 42.059 0.005 0.000 1.304 211 L HN 0.237 nan 8.230 nan 0.000 0.453 212 P HA 0.017 nan 4.420 nan 0.000 0.262 212 P C 1.092 178.290 177.300 -0.170 0.000 1.182 212 P CA 0.848 63.820 63.100 -0.214 0.000 0.761 212 P CB 0.825 32.304 31.700 -0.369 0.000 0.795 213 G N 1.695 110.409 108.800 -0.143 0.000 2.189 213 G HA2 -0.206 3.744 3.960 -0.016 0.000 0.267 213 G HA3 -0.206 3.744 3.960 -0.016 0.000 0.267 213 G C 0.449 175.273 174.900 -0.127 0.000 0.975 213 G CA 0.134 45.078 45.100 -0.260 0.000 0.644 213 G HN 0.873 nan 8.290 nan 0.000 0.537 214 A N -0.130 122.658 122.820 -0.052 0.000 2.286 214 A HA 0.862 5.172 4.320 -0.016 0.000 0.286 214 A C 0.735 178.330 177.584 0.019 0.000 1.097 214 A CA 0.691 52.722 52.037 -0.010 0.000 0.821 214 A CB 1.000 20.012 19.000 0.020 0.000 1.076 214 A HN 1.956 nan 8.150 nan 0.000 0.490 215 A N 1.948 124.783 122.820 0.024 0.000 2.798 215 A HA 0.514 4.824 4.320 -0.016 0.000 0.316 215 A C -0.092 177.530 177.584 0.064 0.000 1.506 215 A CA -0.339 51.712 52.037 0.024 0.000 1.162 215 A CB -0.757 18.252 19.000 0.015 0.000 1.138 215 A HN 0.814 nan 8.150 nan 0.000 0.532 216 V N 3.221 123.179 119.914 0.074 0.000 2.521 216 V HA 0.064 4.175 4.120 -0.016 0.000 0.286 216 V C 0.744 176.911 176.094 0.121 0.000 1.034 216 V CA 0.278 62.662 62.300 0.139 0.000 1.045 216 V CB 0.921 32.837 31.823 0.155 0.000 0.974 216 V HN 0.920 nan 8.190 nan 0.000 0.480 217 D N 4.178 124.707 120.400 0.215 0.000 2.460 217 D HA 0.104 4.734 4.640 -0.016 0.000 0.229 217 D C 0.246 176.640 176.300 0.156 0.000 1.170 217 D CA -0.318 53.776 54.000 0.157 0.000 0.827 217 D CB -0.092 40.793 40.800 0.142 0.000 0.973 217 D HN 0.428 nan 8.370 nan 0.000 0.496 218 L N 1.169 122.450 121.223 0.096 0.000 2.461 218 L HA 0.224 4.554 4.340 -0.016 0.000 0.272 218 L C -1.514 175.399 176.870 0.072 0.000 1.197 218 L CA -1.516 53.355 54.840 0.053 0.000 0.836 218 L CB -0.080 41.941 42.059 -0.064 0.000 1.105 218 L HN -0.064 nan 8.230 nan 0.000 0.477 219 P HA -0.044 nan 4.420 nan 0.000 0.269 219 P C 0.146 177.481 177.300 0.058 0.000 1.217 219 P CA -0.155 62.977 63.100 0.055 0.000 0.783 219 P CB 0.671 32.400 31.700 0.048 0.000 0.898 220 A N 2.254 125.100 122.820 0.043 0.000 1.940 220 A HA -0.029 4.282 4.320 -0.016 0.000 0.219 220 A C 1.081 178.696 177.584 0.051 0.000 1.176 220 A CA 2.053 54.112 52.037 0.038 0.000 0.631 220 A CB -0.914 18.095 19.000 0.016 0.000 0.814 220 A HN 0.559 nan 8.150 nan 0.000 0.446 221 V N -2.364 117.577 119.914 0.044 0.000 2.709 221 V HA 0.674 4.784 4.120 -0.016 0.000 0.308 221 V C -0.129 175.988 176.094 0.038 0.000 1.062 221 V CA -0.454 61.870 62.300 0.040 0.000 0.901 221 V CB 1.214 33.056 31.823 0.030 0.000 1.003 221 V HN 0.565 nan 8.190 nan 0.000 0.425 222 S N 2.199 117.921 115.700 0.035 0.000 2.634 222 S HA 0.357 4.818 4.470 -0.016 0.000 0.261 222 S C 0.812 175.433 174.600 0.036 0.000 1.271 222 S CA 0.214 58.433 58.200 0.032 0.000 0.985 222 S CB 0.962 64.177 63.200 0.024 0.000 0.968 222 S HN 0.859 nan 8.310 nan 0.000 0.568 223 E N 0.582 120.804 120.200 0.035 0.000 2.058 223 E HA -0.215 4.125 4.350 -0.016 0.000 0.194 223 E C 2.000 178.626 176.600 0.044 0.000 0.997 223 E CA 1.492 57.915 56.400 0.038 0.000 0.801 223 E CB -0.194 29.527 29.700 0.034 0.000 0.746 223 E HN 0.757 nan 8.360 nan 0.000 0.450 224 K N 0.791 121.217 120.400 0.044 0.000 2.057 224 K HA -0.176 4.135 4.320 -0.016 0.000 0.207 224 K C 1.635 178.284 176.600 0.081 0.000 1.049 224 K CA 1.790 58.113 56.287 0.061 0.000 0.931 224 K CB 0.103 32.637 32.500 0.056 0.000 0.714 224 K HN -0.025 nan 8.250 nan 0.000 0.440 225 D N 0.949 121.382 120.400 0.056 0.000 2.123 225 D HA -0.180 4.450 4.640 -0.016 0.000 0.196 225 D C 1.974 178.291 176.300 0.028 0.000 0.992 225 D CA 1.296 55.316 54.000 0.033 0.000 0.833 225 D CB -0.221 40.592 40.800 0.023 0.000 0.954 225 D HN 0.311 nan 8.370 nan 0.000 0.455 226 I N 1.147 121.741 120.570 0.040 0.000 2.151 226 I HA -0.310 3.850 4.170 -0.016 0.000 0.243 226 I C 2.378 178.533 176.117 0.063 0.000 1.080 226 I CA 1.184 62.509 61.300 0.041 0.000 1.339 226 I CB -0.149 37.876 38.000 0.042 0.000 1.039 226 I HN -0.010 nan 8.210 nan 0.000 0.409 227 Q N 0.106 119.965 119.800 0.097 0.000 2.123 227 Q HA -0.143 4.187 4.340 -0.016 0.000 0.199 227 Q C 1.727 177.874 176.000 0.245 0.000 0.966 227 Q CA 1.242 57.146 55.803 0.168 0.000 0.845 227 Q CB -0.508 28.329 28.738 0.164 0.000 0.907 227 Q HN 0.522 nan 8.270 nan 0.000 0.439 228 D N 0.764 121.273 120.400 0.180 0.000 2.123 228 D HA -0.051 4.580 4.640 -0.016 0.000 0.200 228 D C 2.173 178.394 176.300 -0.132 0.000 0.976 228 D CA 0.537 54.553 54.000 0.027 0.000 0.831 228 D CB -0.163 40.584 40.800 -0.089 0.000 0.974 228 D HN 0.156 nan 8.370 nan 0.000 0.469 229 L N 0.738 121.907 121.223 -0.090 0.000 2.042 229 L HA -0.212 4.118 4.340 -0.016 0.000 0.210 229 L C 2.470 179.309 176.870 -0.050 0.000 1.076 229 L CA 1.235 56.018 54.840 -0.095 0.000 0.749 229 L CB -0.323 41.706 42.059 -0.051 0.000 0.893 229 L HN -0.038 nan 8.230 nan 0.000 0.432 230 K N -0.741 119.667 120.400 0.015 0.000 2.217 230 K HA -0.136 4.175 4.320 -0.016 0.000 0.202 230 K C 1.706 178.330 176.600 0.041 0.000 1.051 230 K CA 1.011 57.316 56.287 0.031 0.000 0.952 230 K CB -0.784 31.755 32.500 0.066 0.000 0.736 230 K HN 0.332 nan 8.250 nan 0.000 0.453 231 F N 1.664 121.551 119.950 -0.106 0.000 2.146 231 F HA 0.001 4.519 4.527 -0.016 0.000 0.298 231 F C 2.324 178.029 175.800 -0.159 0.000 1.096 231 F CA 1.587 59.488 58.000 -0.165 0.000 1.275 231 F CB -0.835 37.902 39.000 -0.440 0.000 1.008 231 F HN 0.202 nan 8.300 nan 0.000 0.480 232 G N 0.037 108.719 108.800 -0.196 0.000 2.450 232 G HA2 -0.227 3.723 3.960 -0.016 0.000 0.220 232 G HA3 -0.227 3.723 3.960 -0.016 0.000 0.220 232 G C 1.709 176.474 174.900 -0.224 0.000 1.130 232 G CA 1.267 46.212 45.100 -0.259 0.000 0.760 232 G HN 0.368 nan 8.290 nan 0.000 0.557 233 V N 0.656 120.473 119.914 -0.162 0.000 2.270 233 V HA -0.148 3.962 4.120 -0.016 0.000 0.245 233 V C 2.654 178.662 176.094 -0.143 0.000 1.043 233 V CA 2.244 64.473 62.300 -0.119 0.000 1.014 233 V CB -0.602 31.179 31.823 -0.069 0.000 0.645 233 V HN 0.456 nan 8.190 nan 0.000 0.447 234 E N -0.151 119.946 120.200 -0.172 0.000 2.118 234 E HA -0.232 4.109 4.350 -0.016 0.000 0.195 234 E C 2.076 178.527 176.600 -0.248 0.000 0.992 234 E CA 1.118 57.410 56.400 -0.180 0.000 0.804 234 E CB -0.110 29.490 29.700 -0.166 0.000 0.741 234 E HN 0.548 nan 8.360 nan 0.000 0.458 235 Q N 0.374 119.937 119.800 -0.395 0.000 2.360 235 Q HA -0.031 4.300 4.340 -0.016 0.000 0.202 235 Q C -0.206 175.670 176.000 -0.207 0.000 0.915 235 Q CA 0.362 55.944 55.803 -0.368 0.000 0.943 235 Q CB 0.541 28.909 28.738 -0.617 0.000 1.064 235 Q HN 0.188 nan 8.270 nan 0.000 0.511 236 D N 0.212 120.513 120.400 -0.164 0.000 2.800 236 D HA -0.146 4.485 4.640 -0.016 0.000 0.232 236 D C -0.200 176.051 176.300 -0.082 0.000 1.137 236 D CA 0.589 54.530 54.000 -0.098 0.000 0.718 236 D CB -1.317 39.442 40.800 -0.068 0.000 1.084 236 D HN 0.177 nan 8.370 nan 0.000 0.432 237 V N -2.801 117.050 119.914 -0.106 0.000 2.963 237 V HA 0.251 4.361 4.120 -0.016 0.000 0.306 237 V C 1.408 177.465 176.094 -0.062 0.000 1.077 237 V CA 0.441 62.687 62.300 -0.090 0.000 1.124 237 V CB 1.291 33.038 31.823 -0.127 0.000 0.987 237 V HN 0.053 nan 8.190 nan 0.000 0.487 238 D N 2.709 123.082 120.400 -0.044 0.000 2.240 238 D HA 0.150 4.781 4.640 -0.016 0.000 0.206 238 D C 0.678 176.976 176.300 -0.003 0.000 0.963 238 D CA 1.563 55.559 54.000 -0.007 0.000 0.863 238 D CB 0.371 41.186 40.800 0.024 0.000 0.973 238 D HN 0.825 nan 8.370 nan 0.000 0.501 239 M N -0.878 118.696 119.600 -0.043 0.000 2.520 239 M HA 0.499 4.970 4.480 -0.016 0.000 0.283 239 M C -1.530 174.694 176.300 -0.127 0.000 1.237 239 M CA -0.922 54.364 55.300 -0.024 0.000 0.885 239 M CB 3.010 35.658 32.600 0.081 0.000 1.727 239 M HN -0.443 nan 8.290 nan 0.000 0.468 240 V N 2.622 122.513 119.914 -0.038 0.000 2.459 240 V HA 0.521 4.632 4.120 -0.016 0.000 0.295 240 V C -1.131 175.078 176.094 0.193 0.000 1.029 240 V CA -0.374 61.894 62.300 -0.054 0.000 0.874 240 V CB 1.727 33.527 31.823 -0.038 0.000 0.985 240 V HN 0.662 nan 8.190 nan 0.000 0.438 241 F N 3.611 123.552 119.950 -0.016 0.000 2.335 241 F HA 0.636 5.154 4.527 -0.014 0.000 0.365 241 F C 0.679 176.479 175.800 -0.000 0.000 1.122 241 F CA -1.573 56.426 58.000 -0.001 0.000 1.151 241 F CB 0.729 39.739 39.000 0.016 0.000 1.282 241 F HN 0.498 nan 8.300 nan 0.000 0.513 242 A N 2.668 125.591 122.820 0.171 0.000 2.276 242 A HA 0.576 4.887 4.320 -0.016 0.000 0.300 242 A C 0.343 177.986 177.584 0.098 0.000 1.235 242 A CA -0.398 51.698 52.037 0.097 0.000 0.867 242 A CB 0.205 19.237 19.000 0.053 0.000 1.137 242 A HN 0.582 nan 8.150 nan 0.000 0.527 243 S N 1.223 116.990 115.700 0.111 0.000 2.580 243 S HA 0.419 4.879 4.470 -0.016 0.000 0.274 243 S C 0.077 174.804 174.600 0.211 0.000 1.329 243 S CA 0.057 58.344 58.200 0.145 0.000 1.036 243 S CB -0.093 63.184 63.200 0.129 0.000 0.919 243 S HN 1.381 nan 8.310 nan 0.000 0.515 244 F N 1.360 121.312 119.950 0.003 0.000 3.040 244 F HA -0.165 4.352 4.527 -0.018 0.000 0.298 244 F C -0.677 175.114 175.800 -0.015 0.000 0.948 244 F CA -0.177 57.817 58.000 -0.010 0.000 1.022 244 F CB -1.256 37.731 39.000 -0.021 0.000 1.023 244 F HN 0.415 nan 8.300 nan 0.000 0.742 245 I N 2.117 122.635 120.570 -0.087 0.000 2.416 245 I HA 0.140 4.300 4.170 -0.016 0.000 0.288 245 I C 1.370 177.349 176.117 -0.230 0.000 1.051 245 I CA 0.181 61.397 61.300 -0.140 0.000 1.375 245 I CB 1.304 39.256 38.000 -0.080 0.000 1.407 245 I HN 0.342 nan 8.210 nan 0.000 0.516 246 R N 4.684 125.025 120.500 -0.265 0.000 2.419 246 R HA 0.188 4.519 4.340 -0.016 0.000 0.235 246 R C -0.313 175.888 176.300 -0.165 0.000 0.899 246 R CA 0.126 56.067 56.100 -0.265 0.000 1.048 246 R CB 0.678 30.765 30.300 -0.355 0.000 1.182 246 R HN 0.623 nan 8.270 nan 0.000 0.544 247 K N -2.505 117.804 120.400 -0.152 0.000 2.642 247 K HA 0.466 4.777 4.320 -0.016 0.000 0.290 247 K C -0.194 176.300 176.600 -0.177 0.000 1.006 247 K CA -0.324 55.882 56.287 -0.135 0.000 0.869 247 K CB 1.000 33.438 32.500 -0.104 0.000 1.499 247 K HN -0.148 nan 8.250 nan 0.000 0.403 248 A N 1.023 123.720 122.820 -0.204 0.000 1.933 248 A HA -0.196 4.115 4.320 -0.016 0.000 0.218 248 A C 2.169 179.442 177.584 -0.518 0.000 1.175 248 A CA 2.475 54.294 52.037 -0.363 0.000 0.628 248 A CB -1.085 17.738 19.000 -0.294 0.000 0.814 248 A HN 0.881 nan 8.150 nan 0.000 0.444 249 S N 0.321 115.877 115.700 -0.239 0.000 2.400 249 S HA -0.218 4.243 4.470 -0.016 0.000 0.232 249 S C 1.387 175.930 174.600 -0.095 0.000 1.025 249 S CA 1.577 59.721 58.200 -0.093 0.000 0.993 249 S CB -0.549 62.649 63.200 -0.004 0.000 0.808 249 S HN 0.533 nan 8.310 nan 0.000 0.478 250 D N 1.706 122.033 120.400 -0.121 0.000 2.097 250 D HA -0.044 4.586 4.640 -0.016 0.000 0.195 250 D C 2.211 178.460 176.300 -0.085 0.000 0.989 250 D CA 1.317 55.268 54.000 -0.082 0.000 0.827 250 D CB -0.712 40.034 40.800 -0.091 0.000 0.966 250 D HN 0.385 nan 8.370 nan 0.000 0.456 251 V N 0.936 120.752 119.914 -0.164 0.000 2.332 251 V HA -0.277 3.834 4.120 -0.016 0.000 0.248 251 V C 2.066 178.131 176.094 -0.047 0.000 1.055 251 V CA 1.841 64.058 62.300 -0.139 0.000 1.038 251 V CB -0.884 30.806 31.823 -0.221 0.000 0.651 251 V HN 0.345 nan 8.190 nan 0.000 0.450 252 H N -0.500 118.557 119.070 -0.022 0.000 2.389 252 H HA -0.168 4.379 4.556 -0.015 0.000 0.299 252 H C 2.422 177.744 175.328 -0.010 0.000 1.081 252 H CA 1.303 57.341 56.048 -0.017 0.000 1.345 252 H CB 0.149 29.901 29.762 -0.018 0.000 1.393 252 H HN 0.409 nan 8.280 nan 0.000 0.520 253 E N 0.892 121.150 120.200 0.097 0.000 2.110 253 E HA -0.119 4.221 4.350 -0.016 0.000 0.193 253 E C 2.176 178.800 176.600 0.040 0.000 0.988 253 E CA 0.907 57.340 56.400 0.056 0.000 0.804 253 E CB -0.175 29.547 29.700 0.037 0.000 0.745 253 E HN 0.198 nan 8.360 nan 0.000 0.458 254 V N 0.567 120.499 119.914 0.030 0.000 2.295 254 V HA -0.252 3.858 4.120 -0.016 0.000 0.246 254 V C 2.507 178.615 176.094 0.024 0.000 1.049 254 V CA 2.040 64.353 62.300 0.020 0.000 1.024 254 V CB -0.609 31.222 31.823 0.012 0.000 0.648 254 V HN 0.207 nan 8.190 nan 0.000 0.447 255 R N 0.819 121.343 120.500 0.040 0.000 2.094 255 R HA -0.225 4.106 4.340 -0.016 0.000 0.239 255 R C 2.330 178.647 176.300 0.028 0.000 1.137 255 R CA 2.231 58.355 56.100 0.040 0.000 0.943 255 R CB -0.596 29.746 30.300 0.070 0.000 0.850 255 R HN 0.498 nan 8.270 nan 0.000 0.433 256 K N -0.605 119.816 120.400 0.035 0.000 2.057 256 K HA -0.098 4.212 4.320 -0.016 0.000 0.207 256 K C 1.813 178.423 176.600 0.017 0.000 1.049 256 K CA 1.604 57.904 56.287 0.022 0.000 0.931 256 K CB 0.007 32.523 32.500 0.028 0.000 0.714 256 K HN 0.103 nan 8.250 nan 0.000 0.440 257 V N 1.680 121.604 119.914 0.018 0.000 2.343 257 V HA -0.248 3.863 4.120 -0.016 0.000 0.247 257 V C 2.283 178.381 176.094 0.006 0.000 1.051 257 V CA 1.533 63.842 62.300 0.014 0.000 1.036 257 V CB -0.355 31.477 31.823 0.014 0.000 0.654 257 V HN 0.326 nan 8.190 nan 0.000 0.451 258 L N -0.270 120.954 121.223 0.001 0.000 2.083 258 L HA 0.079 4.409 4.340 -0.016 0.000 0.209 258 L C 1.705 178.572 176.870 -0.005 0.000 1.083 258 L CA 1.122 55.957 54.840 -0.008 0.000 0.752 258 L CB -1.153 40.900 42.059 -0.010 0.000 0.899 258 L HN 0.595 nan 8.230 nan 0.000 0.433 259 G N 0.439 109.240 108.800 0.001 0.000 2.578 259 G HA2 -0.457 3.494 3.960 -0.016 0.000 0.275 259 G HA3 -0.457 3.494 3.960 -0.016 0.000 0.275 259 G C 0.603 175.502 174.900 -0.002 0.000 1.271 259 G CA 0.709 45.809 45.100 0.001 0.000 0.941 259 G HN 0.361 nan 8.290 nan 0.000 0.564 260 E N 0.303 120.501 120.200 -0.003 0.000 2.038 260 E HA -0.079 4.262 4.350 -0.016 0.000 0.195 260 E C 2.825 179.421 176.600 -0.006 0.000 1.000 260 E CA 3.782 60.179 56.400 -0.004 0.000 0.803 260 E CB -0.735 28.963 29.700 -0.004 0.000 0.750 260 E HN 1.267 nan 8.360 nan 0.000 0.448 261 K N 0.089 120.484 120.400 -0.008 0.000 2.283 261 K HA 0.094 4.404 4.320 -0.016 0.000 0.202 261 K C 2.023 178.613 176.600 -0.016 0.000 1.048 261 K CA 1.308 57.588 56.287 -0.013 0.000 0.948 261 K CB -0.948 31.543 32.500 -0.015 0.000 0.742 261 K HN 0.344 nan 8.250 nan 0.000 0.458 262 G N 1.292 110.083 108.800 -0.015 0.000 3.337 262 G HA2 0.053 4.004 3.960 -0.016 0.000 0.246 262 G HA3 0.053 4.004 3.960 -0.016 0.000 0.246 262 G C 1.286 176.181 174.900 -0.008 0.000 1.131 262 G CA 0.505 45.595 45.100 -0.018 0.000 0.773 262 G HN 0.685 nan 8.290 nan 0.000 0.544 263 K N 0.194 120.592 120.400 -0.004 0.000 2.281 263 K HA -0.073 4.238 4.320 -0.016 0.000 0.203 263 K C 1.207 177.812 176.600 0.008 0.000 1.046 263 K CA 1.219 57.507 56.287 0.002 0.000 0.938 263 K CB -0.061 32.438 32.500 -0.000 0.000 0.737 263 K HN 0.070 nan 8.250 nan 0.000 0.458 264 N N 0.600 119.304 118.700 0.007 0.000 2.236 264 N HA 0.172 4.903 4.740 -0.016 0.000 0.196 264 N C -0.001 175.522 175.510 0.021 0.000 1.114 264 N CA 0.065 53.125 53.050 0.016 0.000 0.859 264 N CB 0.270 38.765 38.487 0.013 0.000 0.982 264 N HN 0.193 nan 8.380 nan 0.000 0.493 265 I N 1.904 122.480 120.570 0.010 0.000 2.533 265 I HA -0.017 4.143 4.170 -0.016 0.000 0.284 265 I C 0.406 176.537 176.117 0.024 0.000 1.109 265 I CA -0.185 61.119 61.300 0.008 0.000 1.412 265 I CB 0.491 38.482 38.000 -0.016 0.000 1.396 265 I HN -0.354 nan 8.210 nan 0.000 0.543 266 K N 7.503 127.928 120.400 0.040 0.000 2.322 266 K HA 0.414 4.724 4.320 -0.016 0.000 0.283 266 K C -0.338 176.299 176.600 0.060 0.000 1.042 266 K CA -0.129 56.191 56.287 0.056 0.000 0.958 266 K CB 0.888 33.433 32.500 0.076 0.000 0.984 266 K HN 0.513 nan 8.250 nan 0.000 0.473 267 I N 5.009 125.609 120.570 0.050 0.000 2.306 267 I HA 0.149 4.310 4.170 -0.016 0.000 0.288 267 I C -0.050 176.096 176.117 0.050 0.000 1.036 267 I CA -0.712 60.619 61.300 0.052 0.000 1.221 267 I CB 0.602 38.619 38.000 0.028 0.000 1.385 267 I HN 0.183 nan 8.210 nan 0.000 0.472 268 I N 5.207 125.839 120.570 0.103 0.000 2.304 268 I HA 0.192 4.353 4.170 -0.016 0.000 0.291 268 I C 0.607 176.740 176.117 0.026 0.000 1.018 268 I CA -0.068 61.257 61.300 0.042 0.000 1.260 268 I CB 0.931 38.946 38.000 0.026 0.000 1.390 268 I HN 0.430 nan 8.210 nan 0.000 0.475 269 S N 6.584 122.271 115.700 -0.021 0.000 2.523 269 S HA 0.271 4.732 4.470 -0.016 0.000 0.275 269 S C 0.265 174.855 174.600 -0.016 0.000 1.281 269 S CA -0.569 57.620 58.200 -0.019 0.000 1.050 269 S CB 0.636 63.803 63.200 -0.055 0.000 0.937 269 S HN 0.370 nan 8.310 nan 0.000 0.492 270 K N 2.836 123.241 120.400 0.009 0.000 2.248 270 K HA 0.344 4.654 4.320 -0.016 0.000 0.281 270 K C -0.696 175.921 176.600 0.028 0.000 1.054 270 K CA -0.460 55.836 56.287 0.014 0.000 0.903 270 K CB 0.602 33.131 32.500 0.049 0.000 1.077 270 K HN 0.385 nan 8.250 nan 0.000 0.474 271 I N 3.844 124.431 120.570 0.028 0.000 2.297 271 I HA 0.088 4.248 4.170 -0.016 0.000 0.291 271 I C 0.626 176.759 176.117 0.027 0.000 1.033 271 I CA 0.246 61.562 61.300 0.027 0.000 1.253 271 I CB 0.708 38.737 38.000 0.048 0.000 1.396 271 I HN 0.765 nan 8.210 nan 0.000 0.476 272 E N 4.616 124.847 120.200 0.051 0.000 2.641 272 E HA 0.104 4.444 4.350 -0.016 0.000 0.224 272 E C -0.138 176.541 176.600 0.132 0.000 0.951 272 E CA -0.118 56.350 56.400 0.114 0.000 1.102 272 E CB 0.765 30.596 29.700 0.220 0.000 1.091 272 E HN 0.749 nan 8.360 nan 0.000 0.507 273 N N -0.924 117.815 118.700 0.064 0.000 3.106 273 N HA -0.026 4.704 4.740 -0.016 0.000 0.253 273 N C 0.361 175.894 175.510 0.039 0.000 1.506 273 N CA -0.525 52.575 53.050 0.083 0.000 0.876 273 N CB 0.619 39.187 38.487 0.135 0.000 1.452 273 N HN -0.192 nan 8.380 nan 0.000 0.542 274 H N 0.043 119.101 119.070 -0.019 0.000 2.353 274 H HA -0.058 4.487 4.556 -0.019 0.000 0.300 274 H C 1.183 176.480 175.328 -0.050 0.000 1.090 274 H CA 2.373 58.400 56.048 -0.034 0.000 1.327 274 H CB 0.264 30.009 29.762 -0.028 0.000 1.383 274 H HN 0.795 nan 8.280 nan 0.000 0.508 275 E N -0.292 119.951 120.200 0.072 0.000 2.085 275 E HA -0.118 4.222 4.350 -0.016 0.000 0.194 275 E C 2.427 178.976 176.600 -0.086 0.000 0.994 275 E CA 1.028 57.424 56.400 -0.007 0.000 0.801 275 E CB -0.352 29.322 29.700 -0.045 0.000 0.743 275 E HN 0.577 nan 8.360 nan 0.000 0.453 276 G N 0.300 109.033 108.800 -0.111 0.000 2.422 276 G HA2 -0.230 3.720 3.960 -0.016 0.000 0.218 276 G HA3 -0.230 3.720 3.960 -0.016 0.000 0.218 276 G C 1.635 176.528 174.900 -0.012 0.000 1.146 276 G CA 0.897 45.951 45.100 -0.076 0.000 0.769 276 G HN 0.240 nan 8.290 nan 0.000 0.547 277 V N 0.586 120.442 119.914 -0.096 0.000 2.358 277 V HA -0.163 3.948 4.120 -0.016 0.000 0.246 277 V C 3.204 179.220 176.094 -0.131 0.000 1.047 277 V CA 1.959 64.167 62.300 -0.152 0.000 1.035 277 V CB -0.484 31.185 31.823 -0.256 0.000 0.658 277 V HN 0.346 nan 8.190 nan 0.000 0.452 278 R N -0.469 119.914 120.500 -0.195 0.000 2.090 278 R HA 0.090 4.420 4.340 -0.016 0.000 0.228 278 R C 1.975 178.251 176.300 -0.041 0.000 1.110 278 R CA 0.724 56.735 56.100 -0.148 0.000 0.973 278 R CB -0.631 29.564 30.300 -0.176 0.000 0.869 278 R HN 0.616 nan 8.270 nan 0.000 0.440 279 R N -0.117 120.367 120.500 -0.026 0.000 2.480 279 R HA 0.229 4.559 4.340 -0.016 0.000 0.277 279 R C 1.176 177.477 176.300 0.002 0.000 1.008 279 R CA -0.176 55.912 56.100 -0.021 0.000 1.090 279 R CB -0.277 29.992 30.300 -0.051 0.000 1.234 279 R HN 0.246 nan 8.270 nan 0.000 0.549 280 F N 2.159 122.045 119.950 -0.107 0.000 2.161 280 F HA -0.238 4.284 4.527 -0.009 0.000 0.300 280 F C 1.490 177.240 175.800 -0.084 0.000 1.089 280 F CA 1.730 59.669 58.000 -0.101 0.000 1.282 280 F CB 0.149 39.087 39.000 -0.103 0.000 1.010 280 F HN 0.009 nan 8.300 nan 0.000 0.485 281 D N 0.255 120.607 120.400 -0.079 0.000 2.097 281 D HA -0.219 4.411 4.640 -0.016 0.000 0.195 281 D C 2.210 178.388 176.300 -0.204 0.000 0.989 281 D CA 1.795 55.704 54.000 -0.152 0.000 0.827 281 D CB -0.587 40.193 40.800 -0.033 0.000 0.966 281 D HN 0.661 nan 8.370 nan 0.000 0.456 282 E N 0.689 120.802 120.200 -0.146 0.000 2.110 282 E HA -0.142 4.199 4.350 -0.016 0.000 0.193 282 E C 2.258 178.740 176.600 -0.197 0.000 0.988 282 E CA 0.770 57.089 56.400 -0.135 0.000 0.804 282 E CB -0.453 29.191 29.700 -0.093 0.000 0.745 282 E HN 0.275 nan 8.360 nan 0.000 0.458 283 I N 0.675 121.094 120.570 -0.251 0.000 2.142 283 I HA -0.224 3.936 4.170 -0.016 0.000 0.240 283 I C 2.603 178.516 176.117 -0.340 0.000 1.078 283 I CA 0.770 61.900 61.300 -0.283 0.000 1.343 283 I CB -0.291 37.553 38.000 -0.259 0.000 1.046 283 I HN 0.182 nan 8.210 nan 0.000 0.405 284 L N 0.994 121.897 121.223 -0.532 0.000 2.042 284 L HA -0.226 4.105 4.340 -0.016 0.000 0.210 284 L C 2.509 179.223 176.870 -0.261 0.000 1.076 284 L CA 1.909 56.449 54.840 -0.499 0.000 0.749 284 L CB -0.816 40.803 42.059 -0.734 0.000 0.893 284 L HN 0.214 nan 8.230 nan 0.000 0.432 285 E N 0.038 120.112 120.200 -0.210 0.000 2.118 285 E HA -0.228 4.113 4.350 -0.016 0.000 0.195 285 E C 1.902 178.465 176.600 -0.062 0.000 0.992 285 E CA 1.503 57.838 56.400 -0.108 0.000 0.804 285 E CB -0.062 29.590 29.700 -0.080 0.000 0.741 285 E HN 0.625 nan 8.360 nan 0.000 0.458 286 A N 0.212 122.984 122.820 -0.080 0.000 2.132 286 A HA 0.103 4.413 4.320 -0.016 0.000 0.213 286 A C 1.293 178.857 177.584 -0.033 0.000 1.154 286 A CA 0.193 52.220 52.037 -0.016 0.000 0.753 286 A CB 0.167 19.087 19.000 -0.134 0.000 0.826 286 A HN 0.149 nan 8.150 nan 0.000 0.469 287 S N 0.175 115.824 115.700 -0.086 0.000 2.713 287 S HA 0.289 4.749 4.470 -0.016 0.000 0.283 287 S C -0.020 174.553 174.600 -0.045 0.000 1.161 287 S CA -0.541 57.618 58.200 -0.068 0.000 0.999 287 S CB 0.978 64.115 63.200 -0.105 0.000 1.039 287 S HN 0.365 nan 8.310 nan 0.000 0.548 288 D N 0.438 120.823 120.400 -0.024 0.000 2.333 288 D HA 0.248 4.878 4.640 -0.016 0.000 0.208 288 D C 0.846 177.109 176.300 -0.061 0.000 0.984 288 D CA 0.584 54.574 54.000 -0.016 0.000 0.873 288 D CB 0.330 41.140 40.800 0.016 0.000 0.935 288 D HN 0.654 nan 8.370 nan 0.000 0.521 289 G N -0.178 108.576 108.800 -0.077 0.000 2.342 289 G HA2 0.434 4.385 3.960 -0.016 0.000 0.297 289 G HA3 0.434 4.385 3.960 -0.016 0.000 0.297 289 G C -1.922 172.922 174.900 -0.093 0.000 1.313 289 G CA -0.620 44.414 45.100 -0.110 0.000 0.830 289 G HN -0.064 nan 8.290 nan 0.000 0.506 290 I N 0.485 120.999 120.570 -0.094 0.000 2.722 290 I HA 0.476 4.637 4.170 -0.016 0.000 0.295 290 I C -0.621 175.433 176.117 -0.105 0.000 1.161 290 I CA -0.590 60.680 61.300 -0.051 0.000 1.032 290 I CB 2.066 40.112 38.000 0.076 0.000 1.244 290 I HN 0.629 nan 8.210 nan 0.000 0.421 291 M N 5.908 125.439 119.600 -0.114 0.000 2.114 291 M HA 0.393 4.864 4.480 -0.016 0.000 0.332 291 M C -1.061 175.197 176.300 -0.070 0.000 1.014 291 M CA -0.730 54.478 55.300 -0.154 0.000 0.956 291 M CB 1.426 33.874 32.600 -0.254 0.000 1.551 291 M HN 0.297 nan 8.290 nan 0.000 0.427 292 V N 5.473 125.346 119.914 -0.068 0.000 2.302 292 V HA 0.106 4.216 4.120 -0.016 0.000 0.244 292 V C 0.827 176.897 176.094 -0.040 0.000 1.160 292 V CA -0.156 62.110 62.300 -0.055 0.000 1.127 292 V CB -0.458 31.326 31.823 -0.066 0.000 1.253 292 V HN 0.875 nan 8.190 nan 0.000 0.496 293 A N 5.686 128.493 122.820 -0.022 0.000 2.981 293 A HA 0.218 4.528 4.320 -0.016 0.000 0.280 293 A C 1.647 179.241 177.584 0.016 0.000 1.743 293 A CA -0.210 51.829 52.037 0.003 0.000 1.430 293 A CB -0.487 18.530 19.000 0.029 0.000 1.085 293 A HN 0.813 nan 8.150 nan 0.000 0.597 294 R N 1.299 121.804 120.500 0.009 0.000 2.127 294 R HA -0.152 4.178 4.340 -0.016 0.000 0.238 294 R C 2.319 178.638 176.300 0.032 0.000 1.134 294 R CA 1.273 57.383 56.100 0.016 0.000 0.975 294 R CB -0.264 30.046 30.300 0.016 0.000 0.865 294 R HN 0.710 nan 8.270 nan 0.000 0.447 295 G N 1.883 110.705 108.800 0.037 0.000 2.739 295 G HA2 -0.331 3.619 3.960 -0.016 0.000 0.216 295 G HA3 -0.331 3.619 3.960 -0.016 0.000 0.216 295 G C 0.821 175.751 174.900 0.051 0.000 1.298 295 G CA 1.453 46.579 45.100 0.044 0.000 0.804 295 G HN 0.211 nan 8.290 nan 0.000 0.623 296 D N -0.111 120.325 120.400 0.059 0.000 2.144 296 D HA -0.063 4.567 4.640 -0.016 0.000 0.199 296 D C 2.396 178.749 176.300 0.088 0.000 0.984 296 D CA 0.396 54.440 54.000 0.074 0.000 0.834 296 D CB -0.410 40.441 40.800 0.084 0.000 0.955 296 D HN 0.160 nan 8.370 nan 0.000 0.465 297 L N 0.724 121.991 121.223 0.074 0.000 2.043 297 L HA -0.061 4.270 4.340 -0.016 0.000 0.212 297 L C 2.071 178.981 176.870 0.067 0.000 1.075 297 L CA 1.970 56.849 54.840 0.064 0.000 0.752 297 L CB -0.888 41.187 42.059 0.026 0.000 0.891 297 L HN 0.094 nan 8.230 nan 0.000 0.432 298 G N -1.505 107.330 108.800 0.058 0.000 2.848 298 G HA2 -0.051 3.900 3.960 -0.016 0.000 0.208 298 G HA3 -0.051 3.900 3.960 -0.016 0.000 0.208 298 G C 1.480 176.422 174.900 0.071 0.000 1.152 298 G CA 0.513 45.648 45.100 0.059 0.000 0.789 298 G HN 0.480 nan 8.290 nan 0.000 0.531 299 I N -0.149 120.475 120.570 0.090 0.000 2.400 299 I HA 0.011 4.172 4.170 -0.016 0.000 0.248 299 I C 2.431 178.691 176.117 0.238 0.000 1.109 299 I CA 0.618 61.992 61.300 0.122 0.000 1.425 299 I CB 0.075 38.143 38.000 0.113 0.000 1.094 299 I HN 0.053 nan 8.210 nan 0.000 0.425 300 E N 1.220 121.536 120.200 0.194 0.000 2.158 300 E HA 0.052 4.392 4.350 -0.016 0.000 0.191 300 E C 0.818 177.528 176.600 0.184 0.000 0.982 300 E CA 0.644 57.158 56.400 0.190 0.000 0.823 300 E CB 0.328 30.116 29.700 0.148 0.000 0.766 300 E HN 0.516 nan 8.360 nan 0.000 0.468 301 I N -1.660 119.003 120.570 0.155 0.000 2.846 301 I HA 0.468 4.628 4.170 -0.016 0.000 0.307 301 I C -2.740 173.445 176.117 0.114 0.000 1.053 301 I CA -2.969 58.408 61.300 0.130 0.000 1.050 301 I CB 2.096 40.151 38.000 0.091 0.000 1.239 301 I HN -0.353 nan 8.210 nan 0.000 0.439 302 P HA 0.017 nan 4.420 nan 0.000 0.262 302 P C 0.354 177.691 177.300 0.061 0.000 1.182 302 P CA 0.265 63.410 63.100 0.074 0.000 0.761 302 P CB 0.937 32.676 31.700 0.065 0.000 0.795 303 A N 4.878 127.731 122.820 0.055 0.000 1.972 303 A HA -0.184 4.126 4.320 -0.016 0.000 0.219 303 A C 1.772 179.407 177.584 0.086 0.000 1.169 303 A CA 1.335 53.407 52.037 0.058 0.000 0.635 303 A CB -0.789 18.235 19.000 0.042 0.000 0.810 303 A HN 0.649 nan 8.150 nan 0.000 0.446 304 E N 0.557 120.812 120.200 0.093 0.000 2.478 304 E HA -0.139 4.202 4.350 -0.016 0.000 0.198 304 E C 1.049 177.774 176.600 0.209 0.000 1.046 304 E CA 1.060 57.550 56.400 0.151 0.000 0.870 304 E CB -0.235 29.535 29.700 0.116 0.000 0.818 304 E HN 0.645 nan 8.360 nan 0.000 0.527 305 K N 0.540 120.989 120.400 0.082 0.000 2.353 305 K HA 0.148 4.458 4.320 -0.016 0.000 0.195 305 K C 1.881 178.391 176.600 -0.149 0.000 1.031 305 K CA 0.174 56.423 56.287 -0.063 0.000 1.079 305 K CB 0.674 33.143 32.500 -0.052 0.000 0.857 305 K HN -0.067 nan 8.250 nan 0.000 0.535 306 V N 1.893 121.799 119.914 -0.012 0.000 2.407 306 V HA -0.257 3.853 4.120 -0.016 0.000 0.248 306 V C 2.029 178.091 176.094 -0.053 0.000 1.055 306 V CA 1.823 64.108 62.300 -0.025 0.000 1.049 306 V CB -0.669 31.176 31.823 0.036 0.000 0.662 306 V HN 0.360 nan 8.190 nan 0.000 0.455 307 F N -0.130 119.803 119.950 -0.029 0.000 2.269 307 F HA -0.102 4.424 4.527 -0.002 0.000 0.301 307 F C 1.839 177.609 175.800 -0.051 0.000 1.082 307 F CA 1.387 59.366 58.000 -0.035 0.000 1.360 307 F CB -0.890 38.095 39.000 -0.025 0.000 1.041 307 F HN 0.085 nan 8.300 nan 0.000 0.512 308 L N 0.841 121.452 121.223 -1.019 0.000 2.044 308 L HA -0.027 4.303 4.340 -0.016 0.000 0.205 308 L C 3.030 179.674 176.870 -0.376 0.000 1.075 308 L CA 1.086 55.485 54.840 -0.735 0.000 0.747 308 L CB -1.184 40.451 42.059 -0.707 0.000 0.903 308 L HN 0.298 nan 8.230 nan 0.000 0.435 309 A N -0.432 122.197 122.820 -0.319 0.000 1.902 309 A HA -0.284 4.026 4.320 -0.016 0.000 0.217 309 A C 2.278 179.712 177.584 -0.251 0.000 1.181 309 A CA 1.934 53.809 52.037 -0.271 0.000 0.623 309 A CB -0.608 18.261 19.000 -0.219 0.000 0.818 309 A HN 0.512 nan 8.150 nan 0.000 0.443 310 Q N -0.179 119.516 119.800 -0.176 0.000 2.020 310 Q HA -0.221 4.109 4.340 -0.016 0.000 0.202 310 Q C 1.981 177.908 176.000 -0.121 0.000 0.982 310 Q CA 2.004 57.734 55.803 -0.121 0.000 0.838 310 Q CB -0.162 28.550 28.738 -0.043 0.000 0.899 310 Q HN 0.666 nan 8.270 nan 0.000 0.423 311 K N 0.015 120.356 120.400 -0.098 0.000 2.097 311 K HA -0.131 4.180 4.320 -0.016 0.000 0.205 311 K C 2.203 178.731 176.600 -0.119 0.000 1.050 311 K CA 1.342 57.584 56.287 -0.074 0.000 0.938 311 K CB -0.218 32.269 32.500 -0.023 0.000 0.718 311 K HN 0.320 nan 8.250 nan 0.000 0.442 312 M N 0.822 120.313 119.600 -0.181 0.000 2.086 312 M HA -0.178 4.292 4.480 -0.016 0.000 0.261 312 M C 1.923 178.065 176.300 -0.263 0.000 1.067 312 M CA 1.856 57.030 55.300 -0.210 0.000 1.116 312 M CB -0.271 32.174 32.600 -0.259 0.000 1.348 312 M HN 0.203 nan 8.290 nan 0.000 0.407 313 M N -0.289 119.080 119.600 -0.384 0.000 2.132 313 M HA -0.179 4.291 4.480 -0.016 0.000 0.263 313 M C 2.162 178.386 176.300 -0.127 0.000 1.065 313 M CA 1.449 56.463 55.300 -0.477 0.000 1.122 313 M CB -0.519 31.729 32.600 -0.588 0.000 1.365 313 M HN 0.254 nan 8.290 nan 0.000 0.411 314 I N 0.030 120.540 120.570 -0.100 0.000 2.208 314 I HA -0.213 3.947 4.170 -0.016 0.000 0.245 314 I C 2.585 178.689 176.117 -0.022 0.000 1.097 314 I CA 1.430 62.705 61.300 -0.041 0.000 1.363 314 I CB -0.894 37.082 38.000 -0.039 0.000 1.051 314 I HN 0.366 nan 8.210 nan 0.000 0.413 315 G N 0.580 109.357 108.800 -0.038 0.000 2.421 315 G HA2 -0.208 3.742 3.960 -0.016 0.000 0.216 315 G HA3 -0.208 3.742 3.960 -0.016 0.000 0.216 315 G C 1.823 176.725 174.900 0.004 0.000 1.171 315 G CA 0.398 45.483 45.100 -0.025 0.000 0.775 315 G HN 0.277 nan 8.290 nan 0.000 0.543 316 R N -0.630 119.892 120.500 0.036 0.000 2.092 316 R HA -0.022 4.308 4.340 -0.016 0.000 0.231 316 R C 2.664 179.031 176.300 0.111 0.000 1.119 316 R CA 1.152 57.318 56.100 0.110 0.000 0.970 316 R CB -0.574 29.882 30.300 0.259 0.000 0.864 316 R HN 0.390 nan 8.270 nan 0.000 0.440 317 C N 0.475 119.848 119.300 0.123 0.000 2.446 317 C HA -0.023 4.427 4.460 -0.016 0.000 0.277 317 C C 2.207 177.202 174.990 0.008 0.000 1.275 317 C CA 0.542 59.594 59.018 0.058 0.000 1.727 317 C CB -1.192 26.581 27.740 0.054 0.000 2.010 317 C HN 0.567 nan 8.230 nan 0.000 0.486 318 N N 0.335 119.038 118.700 0.005 0.000 2.069 318 N HA -0.208 4.522 4.740 -0.016 0.000 0.191 318 N C 2.044 177.539 175.510 -0.024 0.000 1.031 318 N CA 1.073 54.117 53.050 -0.009 0.000 0.852 318 N CB -0.271 38.212 38.487 -0.007 0.000 1.018 318 N HN 0.508 nan 8.380 nan 0.000 0.423 319 R N 0.927 121.418 120.500 -0.015 0.000 2.120 319 R HA -0.039 4.292 4.340 -0.016 0.000 0.234 319 R C 1.749 178.031 176.300 -0.030 0.000 1.123 319 R CA 1.272 57.358 56.100 -0.025 0.000 0.975 319 R CB -0.033 30.261 30.300 -0.010 0.000 0.866 319 R HN 0.162 nan 8.270 nan 0.000 0.446 320 A N -0.546 122.263 122.820 -0.019 0.000 2.178 320 A HA 0.223 4.534 4.320 -0.016 0.000 0.211 320 A C 1.376 178.949 177.584 -0.018 0.000 1.157 320 A CA 0.686 52.709 52.037 -0.022 0.000 0.780 320 A CB -0.003 18.980 19.000 -0.028 0.000 0.828 320 A HN 0.538 nan 8.150 nan 0.000 0.476 321 G N -0.590 108.198 108.800 -0.020 0.000 2.143 321 G HA2 -0.253 3.698 3.960 -0.016 0.000 0.248 321 G HA3 -0.253 3.698 3.960 -0.016 0.000 0.248 321 G C 0.092 175.027 174.900 0.058 0.000 0.991 321 G CA 0.618 45.725 45.100 0.011 0.000 0.689 321 G HN 0.564 nan 8.290 nan 0.000 0.522 322 K N 0.702 121.099 120.400 -0.005 0.000 2.138 322 K HA 0.498 4.809 4.320 -0.016 0.000 0.263 322 K C -2.502 173.996 176.600 -0.170 0.000 0.965 322 K CA -2.155 54.093 56.287 -0.064 0.000 0.868 322 K CB 1.752 34.212 32.500 -0.067 0.000 1.083 322 K HN -0.041 nan 8.250 nan 0.000 0.443 323 P HA -0.009 nan 4.420 nan 0.000 0.268 323 P C -1.023 176.150 177.300 -0.212 0.000 1.204 323 P CA -0.288 62.562 63.100 -0.415 0.000 0.768 323 P CB 0.718 32.032 31.700 -0.643 0.000 0.842 324 V N 5.008 124.830 119.914 -0.153 0.000 2.656 324 V HA 0.520 4.631 4.120 -0.016 0.000 0.307 324 V C -0.864 175.168 176.094 -0.104 0.000 1.051 324 V CA -0.948 61.292 62.300 -0.100 0.000 0.893 324 V CB 1.449 33.246 31.823 -0.042 0.000 0.999 324 V HN 0.287 nan 8.190 nan 0.000 0.426 325 I N 6.399 126.895 120.570 -0.123 0.000 2.378 325 I HA 0.417 4.577 4.170 -0.016 0.000 0.291 325 I C -0.085 175.975 176.117 -0.095 0.000 0.992 325 I CA -0.325 60.899 61.300 -0.126 0.000 1.154 325 I CB 1.503 39.371 38.000 -0.220 0.000 1.315 325 I HN 0.626 nan 8.210 nan 0.000 0.448 326 C N 6.656 125.920 119.300 -0.059 0.000 2.347 326 C HA 0.847 5.297 4.460 -0.016 0.000 0.353 326 C C 0.497 175.469 174.990 -0.030 0.000 1.273 326 C CA -0.097 58.897 59.018 -0.039 0.000 1.861 326 C CB -0.743 26.986 27.740 -0.018 0.000 2.420 326 C HN 0.877 nan 8.230 nan 0.000 0.542 327 A N 4.542 127.347 122.820 -0.025 0.000 2.469 327 A HA 0.915 5.225 4.320 -0.016 0.000 0.299 327 A C -0.137 177.453 177.584 0.010 0.000 1.098 327 A CA -0.159 51.872 52.037 -0.010 0.000 0.737 327 A CB 1.042 20.026 19.000 -0.027 0.000 1.312 327 A HN 1.398 nan 8.150 nan 0.000 0.414 328 T N 1.187 115.757 114.554 0.026 0.000 0.630 328 T HA -0.086 4.255 4.350 -0.016 0.000 0.765 328 T C 0.056 174.776 174.700 0.034 0.000 0.991 328 T CA 0.788 62.909 62.100 0.035 0.000 4.032 328 T CB -1.365 67.524 68.868 0.036 0.000 2.278 328 T HN 1.554 nan 8.240 nan 0.000 0.395 329 Q N 0.005 119.827 119.800 0.038 0.000 2.481 329 Q HA -0.265 4.065 4.340 -0.016 0.000 0.258 329 Q C 1.567 177.586 176.000 0.031 0.000 0.961 329 Q CA 1.475 57.299 55.803 0.035 0.000 1.121 329 Q CB -1.134 27.623 28.738 0.032 0.000 1.503 329 Q HN 0.844 nan 8.270 nan 0.000 0.544 330 M N -0.500 119.119 119.600 0.032 0.000 2.086 330 M HA -0.123 4.348 4.480 -0.016 0.000 0.261 330 M C 1.080 177.397 176.300 0.029 0.000 1.067 330 M CA 1.599 56.916 55.300 0.029 0.000 1.116 330 M CB 0.074 32.691 32.600 0.029 0.000 1.348 330 M HN 0.252 nan 8.290 nan 0.000 0.407 331 L N -0.298 120.945 121.223 0.034 0.000 3.083 331 L HA 0.180 4.511 4.340 -0.016 0.000 0.286 331 L C 1.081 177.974 176.870 0.039 0.000 1.307 331 L CA -0.403 54.458 54.840 0.034 0.000 0.897 331 L CB 0.296 42.377 42.059 0.037 0.000 1.306 331 L HN 0.072 nan 8.230 nan 0.000 0.569 332 E N 1.226 121.447 120.200 0.036 0.000 2.085 332 E HA -0.226 4.114 4.350 -0.016 0.000 0.194 332 E C 2.177 178.803 176.600 0.042 0.000 0.994 332 E CA 2.039 58.462 56.400 0.039 0.000 0.801 332 E CB 0.219 29.939 29.700 0.033 0.000 0.743 332 E HN 0.530 nan 8.360 nan 0.000 0.453 333 S N -0.296 115.425 115.700 0.035 0.000 2.419 333 S HA -0.166 4.295 4.470 -0.016 0.000 0.233 333 S C 1.905 176.537 174.600 0.053 0.000 1.016 333 S CA 1.215 59.436 58.200 0.036 0.000 0.974 333 S CB -0.386 62.826 63.200 0.020 0.000 0.786 333 S HN 0.303 nan 8.310 nan 0.000 0.492 334 M N 0.699 120.333 119.600 0.056 0.000 2.700 334 M HA 0.123 4.593 4.480 -0.016 0.000 0.249 334 M C 1.597 177.991 176.300 0.158 0.000 1.082 334 M CA 0.684 56.035 55.300 0.085 0.000 1.077 334 M CB -0.682 31.959 32.600 0.067 0.000 1.477 334 M HN 0.374 nan 8.290 nan 0.000 0.529 335 I N 0.382 121.021 120.570 0.115 0.000 2.286 335 I HA -0.311 3.849 4.170 -0.016 0.000 0.248 335 I C 2.071 178.271 176.117 0.138 0.000 1.115 335 I CA 1.588 62.953 61.300 0.108 0.000 1.392 335 I CB -0.139 37.901 38.000 0.066 0.000 1.065 335 I HN 0.327 nan 8.210 nan 0.000 0.418 336 K N -0.334 120.157 120.400 0.152 0.000 2.350 336 K HA 0.169 4.479 4.320 -0.016 0.000 0.196 336 K C 0.413 177.187 176.600 0.291 0.000 1.084 336 K CA 0.230 56.621 56.287 0.173 0.000 0.967 336 K CB 0.498 33.056 32.500 0.097 0.000 0.950 336 K HN 0.076 nan 8.250 nan 0.000 0.512 337 K N 1.224 121.729 120.400 0.175 0.000 2.156 337 K HA 0.190 4.500 4.320 -0.016 0.000 0.254 337 K C -2.221 174.185 176.600 -0.323 0.000 0.950 337 K CA -2.128 54.154 56.287 -0.009 0.000 0.849 337 K CB 1.711 34.195 32.500 -0.026 0.000 1.100 337 K HN -0.210 nan 8.250 nan 0.000 0.434 338 P HA -0.007 nan 4.420 nan 0.000 0.245 338 P C -0.426 176.657 177.300 -0.362 0.000 1.212 338 P CA 0.139 62.667 63.100 -0.953 0.000 0.774 338 P CB 0.577 31.720 31.700 -0.929 0.000 0.999 339 R N 0.184 120.556 120.500 -0.214 0.000 2.673 339 R HA 0.550 4.881 4.340 -0.016 0.000 0.281 339 R C -2.711 173.551 176.300 -0.062 0.000 0.991 339 R CA -1.689 54.347 56.100 -0.108 0.000 0.896 339 R CB 1.059 31.306 30.300 -0.087 0.000 1.201 339 R HN 0.120 nan 8.270 nan 0.000 0.457 340 P HA 0.192 nan 4.420 nan 0.000 0.274 340 P C -0.085 177.207 177.300 -0.013 0.000 1.256 340 P CA -0.245 62.847 63.100 -0.013 0.000 0.795 340 P CB 0.466 32.165 31.700 -0.003 0.000 1.038 341 T N -1.300 113.251 114.554 -0.006 0.000 2.816 341 T HA 0.246 4.586 4.350 -0.016 0.000 0.282 341 T C 1.432 176.129 174.700 -0.006 0.000 0.993 341 T CA -0.677 61.419 62.100 -0.006 0.000 0.994 341 T CB 0.576 69.443 68.868 -0.002 0.000 1.025 341 T HN 0.185 nan 8.240 nan 0.000 0.529 342 R N 0.607 121.103 120.500 -0.008 0.000 2.115 342 R HA 0.103 4.434 4.340 -0.016 0.000 0.226 342 R C 2.695 178.991 176.300 -0.007 0.000 1.100 342 R CA 1.314 57.410 56.100 -0.008 0.000 0.980 342 R CB -1.805 28.489 30.300 -0.010 0.000 0.875 342 R HN 0.841 nan 8.270 nan 0.000 0.445 343 A N 1.539 124.355 122.820 -0.007 0.000 1.940 343 A HA -0.206 4.105 4.320 -0.016 0.000 0.219 343 A C 2.045 179.628 177.584 -0.001 0.000 1.176 343 A CA 1.641 53.674 52.037 -0.007 0.000 0.631 343 A CB -0.337 18.659 19.000 -0.006 0.000 0.814 343 A HN 0.378 nan 8.150 nan 0.000 0.446 344 E N -0.994 119.207 120.200 0.003 0.000 2.072 344 E HA -0.057 4.284 4.350 -0.016 0.000 0.190 344 E C 2.157 178.763 176.600 0.009 0.000 0.982 344 E CA 0.717 57.122 56.400 0.008 0.000 0.803 344 E CB -0.338 29.369 29.700 0.011 0.000 0.755 344 E HN 0.602 nan 8.360 nan 0.000 0.453 345 G N 0.479 109.282 108.800 0.005 0.000 2.422 345 G HA2 -0.268 3.683 3.960 -0.016 0.000 0.218 345 G HA3 -0.268 3.683 3.960 -0.016 0.000 0.218 345 G C 1.586 176.490 174.900 0.006 0.000 1.140 345 G CA 0.848 45.951 45.100 0.006 0.000 0.775 345 G HN 0.263 nan 8.290 nan 0.000 0.545 346 S N 0.611 116.313 115.700 0.003 0.000 2.356 346 S HA -0.190 4.270 4.470 -0.016 0.000 0.223 346 S C 2.080 176.685 174.600 0.007 0.000 1.032 346 S CA 2.077 60.278 58.200 0.002 0.000 1.005 346 S CB -0.456 62.741 63.200 -0.006 0.000 0.867 346 S HN 0.411 nan 8.310 nan 0.000 0.449 347 D N 0.131 120.536 120.400 0.008 0.000 2.123 347 D HA -0.092 4.538 4.640 -0.016 0.000 0.196 347 D C 1.893 178.204 176.300 0.018 0.000 0.992 347 D CA 1.531 55.539 54.000 0.013 0.000 0.833 347 D CB -0.324 40.484 40.800 0.015 0.000 0.954 347 D HN 0.311 nan 8.370 nan 0.000 0.455 348 V N 0.711 120.636 119.914 0.018 0.000 2.261 348 V HA -0.208 3.902 4.120 -0.016 0.000 0.246 348 V C 2.610 178.717 176.094 0.022 0.000 1.047 348 V CA 1.826 64.138 62.300 0.021 0.000 1.015 348 V CB -1.034 30.802 31.823 0.021 0.000 0.642 348 V HN 0.365 nan 8.190 nan 0.000 0.446 349 A N 0.222 123.054 122.820 0.020 0.000 1.883 349 A HA -0.269 4.041 4.320 -0.016 0.000 0.217 349 A C 2.099 179.703 177.584 0.034 0.000 1.186 349 A CA 2.226 54.278 52.037 0.025 0.000 0.624 349 A CB -0.711 18.302 19.000 0.022 0.000 0.822 349 A HN 0.601 nan 8.150 nan 0.000 0.444 350 N N 0.007 118.726 118.700 0.031 0.000 2.270 350 N HA -0.063 4.668 4.740 -0.016 0.000 0.181 350 N C 1.948 177.478 175.510 0.034 0.000 1.016 350 N CA 1.268 54.339 53.050 0.036 0.000 0.870 350 N CB -0.404 38.100 38.487 0.028 0.000 0.979 350 N HN 0.471 nan 8.380 nan 0.000 0.431 351 A N 0.938 123.774 122.820 0.028 0.000 1.908 351 A HA -0.107 4.203 4.320 -0.016 0.000 0.218 351 A C 2.514 180.112 177.584 0.022 0.000 1.181 351 A CA 1.372 53.422 52.037 0.022 0.000 0.627 351 A CB -0.773 18.236 19.000 0.017 0.000 0.818 351 A HN 0.100 nan 8.150 nan 0.000 0.445 352 V N 0.102 120.034 119.914 0.028 0.000 2.295 352 V HA -0.261 3.849 4.120 -0.016 0.000 0.246 352 V C 2.564 178.681 176.094 0.039 0.000 1.049 352 V CA 1.962 64.283 62.300 0.034 0.000 1.024 352 V CB -0.859 30.988 31.823 0.039 0.000 0.648 352 V HN 0.570 nan 8.190 nan 0.000 0.447 353 L N -0.081 121.171 121.223 0.048 0.000 2.079 353 L HA -0.210 4.120 4.340 -0.016 0.000 0.210 353 L C 2.382 179.277 176.870 0.040 0.000 1.081 353 L CA 1.563 56.439 54.840 0.061 0.000 0.752 353 L CB -0.825 41.288 42.059 0.091 0.000 0.896 353 L HN 0.345 nan 8.230 nan 0.000 0.433 354 D N 0.126 120.544 120.400 0.029 0.000 2.182 354 D HA -0.108 4.522 4.640 -0.016 0.000 0.201 354 D C 1.596 177.899 176.300 0.004 0.000 0.986 354 D CA 1.583 55.590 54.000 0.013 0.000 0.847 354 D CB -0.075 40.731 40.800 0.010 0.000 0.942 354 D HN 0.459 nan 8.370 nan 0.000 0.467 355 G N -0.617 108.190 108.800 0.011 0.000 2.157 355 G HA2 -0.007 3.944 3.960 -0.016 0.000 0.118 355 G HA3 -0.007 3.944 3.960 -0.016 0.000 0.118 355 G C 0.227 175.131 174.900 0.007 0.000 1.032 355 G CA 0.035 45.142 45.100 0.012 0.000 0.697 355 G HN 0.538 nan 8.290 nan 0.000 0.495 356 A N 0.192 123.014 122.820 0.003 0.000 2.488 356 A HA 0.532 4.842 4.320 -0.016 0.000 0.249 356 A C 1.233 178.815 177.584 -0.003 0.000 1.083 356 A CA 0.742 52.773 52.037 -0.010 0.000 0.768 356 A CB 0.300 19.293 19.000 -0.012 0.000 1.017 356 A HN 0.274 nan 8.150 nan 0.000 0.496 357 D N 0.601 120.986 120.400 -0.025 0.000 2.144 357 D HA -0.031 4.600 4.640 -0.016 0.000 0.200 357 D C 0.077 176.377 176.300 -0.000 0.000 0.978 357 D CA 1.321 55.309 54.000 -0.019 0.000 0.833 357 D CB 0.128 40.874 40.800 -0.090 0.000 0.961 357 D HN 0.537 nan 8.370 nan 0.000 0.470 358 C N 0.559 119.847 119.300 -0.020 0.000 2.888 358 C HA 0.578 5.029 4.460 -0.016 0.000 0.308 358 C C -0.224 174.759 174.990 -0.012 0.000 1.213 358 C CA -1.077 57.937 59.018 -0.007 0.000 1.461 358 C CB 1.974 29.702 27.740 -0.021 0.000 1.934 358 C HN 0.160 nan 8.230 nan 0.000 0.474 359 I N 0.267 120.841 120.570 0.007 0.000 2.740 359 I HA 0.805 4.966 4.170 -0.016 0.000 0.303 359 I C -0.850 175.278 176.117 0.018 0.000 1.044 359 I CA -0.834 60.472 61.300 0.009 0.000 1.064 359 I CB 1.794 39.807 38.000 0.022 0.000 1.249 359 I HN 0.695 nan 8.210 nan 0.000 0.433 360 M N 5.007 124.619 119.600 0.020 0.000 2.530 360 M HA 0.608 5.079 4.480 -0.016 0.000 0.307 360 M C -1.985 174.343 176.300 0.048 0.000 1.161 360 M CA -0.687 54.636 55.300 0.037 0.000 0.903 360 M CB 2.626 35.242 32.600 0.026 0.000 1.711 360 M HN 0.626 nan 8.290 nan 0.000 0.451 361 L N 2.333 123.593 121.223 0.062 0.000 2.341 361 L HA 0.539 4.870 4.340 -0.016 0.000 0.278 361 L C -0.230 176.687 176.870 0.078 0.000 1.005 361 L CA -0.289 54.590 54.840 0.065 0.000 0.818 361 L CB 2.088 44.185 42.059 0.062 0.000 1.259 361 L HN 0.800 nan 8.230 nan 0.000 0.418 362 S N 1.089 116.834 115.700 0.076 0.000 3.446 362 S HA 0.194 4.654 4.470 -0.016 0.000 0.177 362 S C 1.577 176.225 174.600 0.079 0.000 0.834 362 S CA 0.342 58.593 58.200 0.086 0.000 1.201 362 S CB -0.135 63.115 63.200 0.084 0.000 0.765 362 S HN 0.868 nan 8.310 nan 0.000 0.761 363 G N 1.144 109.987 108.800 0.072 0.000 2.485 363 G HA2 -0.232 3.718 3.960 -0.016 0.000 0.221 363 G HA3 -0.232 3.718 3.960 -0.016 0.000 0.221 363 G C 0.964 175.899 174.900 0.059 0.000 1.115 363 G CA 1.309 46.446 45.100 0.061 0.000 0.751 363 G HN 0.561 nan 8.290 nan 0.000 0.567 364 E N -0.061 120.177 120.200 0.063 0.000 2.160 364 E HA -0.078 4.263 4.350 -0.016 0.000 0.195 364 E C 2.750 179.391 176.600 0.068 0.000 0.991 364 E CA 1.766 58.208 56.400 0.069 0.000 0.810 364 E CB -0.155 29.587 29.700 0.069 0.000 0.742 364 E HN 0.634 nan 8.360 nan 0.000 0.466 365 T N -2.885 111.708 114.554 0.064 0.000 3.038 365 T HA 0.354 4.694 4.350 -0.016 0.000 0.244 365 T C 2.039 176.772 174.700 0.055 0.000 1.016 365 T CA 0.236 62.371 62.100 0.059 0.000 1.098 365 T CB -0.057 68.847 68.868 0.059 0.000 0.954 365 T HN 0.124 nan 8.240 nan 0.000 0.469 366 A N 2.134 124.992 122.820 0.064 0.000 1.877 366 A HA 0.031 4.341 4.320 -0.016 0.000 0.216 366 A C 2.254 179.868 177.584 0.051 0.000 1.186 366 A CA 1.463 53.541 52.037 0.070 0.000 0.620 366 A CB -0.335 18.718 19.000 0.088 0.000 0.822 366 A HN 0.438 nan 8.150 nan 0.000 0.443 367 K N -1.434 118.988 120.400 0.037 0.000 2.517 367 K HA 0.326 4.637 4.320 -0.016 0.000 0.210 367 K C 0.730 177.332 176.600 0.002 0.000 1.166 367 K CA 0.087 56.384 56.287 0.016 0.000 1.030 367 K CB 0.230 32.736 32.500 0.010 0.000 0.974 367 K HN 0.676 nan 8.250 nan 0.000 0.585 368 G N 0.677 109.484 108.800 0.012 0.000 2.651 368 G HA2 0.138 4.088 3.960 -0.016 0.000 0.260 368 G HA3 0.138 4.088 3.960 -0.016 0.000 0.260 368 G C -0.036 174.827 174.900 -0.061 0.000 1.216 368 G CA -0.212 44.892 45.100 0.006 0.000 0.913 368 G HN 0.119 nan 8.290 nan 0.000 0.535 369 D N -1.178 119.142 120.400 -0.133 0.000 2.348 369 D HA 0.043 4.673 4.640 -0.016 0.000 0.211 369 D C -0.130 175.733 176.300 -0.729 0.000 0.998 369 D CA 0.955 54.694 54.000 -0.436 0.000 0.873 369 D CB 0.234 40.681 40.800 -0.587 0.000 0.925 369 D HN 0.364 nan 8.370 nan 0.000 0.524 370 Y N -0.588 119.723 120.300 0.019 0.000 2.555 370 Y HA 0.220 4.760 4.550 -0.016 0.000 0.317 370 Y C -1.709 174.205 175.900 0.023 0.000 0.928 370 Y CA -1.744 56.368 58.100 0.020 0.000 1.116 370 Y CB 1.143 39.615 38.460 0.019 0.000 1.169 370 Y HN -0.102 nan 8.280 nan 0.000 0.627 371 P HA -0.181 nan 4.420 nan 0.000 0.216 371 P C 1.376 178.724 177.300 0.080 0.000 1.150 371 P CA 1.551 64.695 63.100 0.074 0.000 0.837 371 P CB 0.650 32.375 31.700 0.042 0.000 0.786 372 L N -0.892 120.382 121.223 0.085 0.000 2.131 372 L HA -0.074 4.256 4.340 -0.016 0.000 0.206 372 L C 2.525 179.443 176.870 0.080 0.000 1.087 372 L CA 1.298 56.181 54.840 0.072 0.000 0.767 372 L CB -0.863 41.234 42.059 0.065 0.000 0.917 372 L HN -0.092 nan 8.230 nan 0.000 0.441 373 E N 0.617 120.884 120.200 0.113 0.000 2.106 373 E HA -0.149 4.191 4.350 -0.016 0.000 0.192 373 E C 2.281 178.924 176.600 0.072 0.000 0.984 373 E CA 1.263 57.715 56.400 0.086 0.000 0.806 373 E CB -0.296 29.450 29.700 0.076 0.000 0.750 373 E HN 0.406 nan 8.360 nan 0.000 0.458 374 A N 0.509 123.382 122.820 0.089 0.000 1.883 374 A HA -0.184 4.126 4.320 -0.016 0.000 0.217 374 A C 2.458 180.082 177.584 0.066 0.000 1.186 374 A CA 1.643 53.724 52.037 0.074 0.000 0.624 374 A CB -0.810 18.240 19.000 0.082 0.000 0.822 374 A HN 0.151 nan 8.150 nan 0.000 0.444 375 V N -0.088 119.864 119.914 0.064 0.000 2.270 375 V HA -0.268 3.842 4.120 -0.016 0.000 0.245 375 V C 2.564 178.705 176.094 0.079 0.000 1.043 375 V CA 2.253 64.589 62.300 0.059 0.000 1.014 375 V CB -0.904 30.940 31.823 0.036 0.000 0.645 375 V HN 0.531 nan 8.190 nan 0.000 0.447 376 R N -0.697 119.846 120.500 0.071 0.000 2.159 376 R HA -0.210 4.120 4.340 -0.016 0.000 0.237 376 R C 2.166 178.543 176.300 0.128 0.000 1.131 376 R CA 1.870 58.028 56.100 0.096 0.000 0.982 376 R CB -0.413 29.928 30.300 0.068 0.000 0.868 376 R HN 0.425 nan 8.270 nan 0.000 0.453 377 M N 0.645 120.297 119.600 0.086 0.000 2.193 377 M HA -0.089 4.382 4.480 -0.016 0.000 0.265 377 M C 1.869 178.208 176.300 0.064 0.000 1.071 377 M CA 1.671 57.009 55.300 0.064 0.000 1.140 377 M CB -0.024 32.600 32.600 0.039 0.000 1.369 377 M HN -0.009 nan 8.290 nan 0.000 0.423 378 Q N -1.176 118.668 119.800 0.073 0.000 2.096 378 Q HA -0.275 4.056 4.340 -0.016 0.000 0.204 378 Q C 2.126 178.178 176.000 0.086 0.000 0.982 378 Q CA 2.140 57.984 55.803 0.068 0.000 0.850 378 Q CB -0.591 28.188 28.738 0.068 0.000 0.901 378 Q HN 0.744 nan 8.270 nan 0.000 0.422 379 H N 0.561 119.648 119.070 0.028 0.000 2.321 379 H HA -0.082 4.464 4.556 -0.015 0.000 0.300 379 H C 1.882 177.230 175.328 0.034 0.000 1.087 379 H CA 1.542 57.610 56.048 0.033 0.000 1.319 379 H CB -0.170 29.612 29.762 0.033 0.000 1.379 379 H HN 0.105 nan 8.280 nan 0.000 0.501 380 L N -0.343 120.841 121.223 -0.065 0.000 2.027 380 L HA -0.127 4.203 4.340 -0.016 0.000 0.206 380 L C 2.522 179.335 176.870 -0.095 0.000 1.074 380 L CA 1.347 56.117 54.840 -0.118 0.000 0.745 380 L CB -0.344 41.714 42.059 -0.001 0.000 0.898 380 L HN 0.337 nan 8.230 nan 0.000 0.433 381 I N -0.182 120.365 120.570 -0.038 0.000 2.202 381 I HA -0.262 3.899 4.170 -0.016 0.000 0.242 381 I C 2.857 178.960 176.117 -0.024 0.000 1.091 381 I CA 1.101 62.389 61.300 -0.019 0.000 1.368 381 I CB -0.585 37.417 38.000 0.003 0.000 1.058 381 I HN 0.180 nan 8.210 nan 0.000 0.410 382 A N 0.869 123.673 122.820 -0.026 0.000 1.903 382 A HA -0.301 4.009 4.320 -0.016 0.000 0.219 382 A C 2.444 180.012 177.584 -0.026 0.000 1.191 382 A CA 2.242 54.272 52.037 -0.011 0.000 0.638 382 A CB -0.771 18.234 19.000 0.009 0.000 0.823 382 A HN 0.343 nan 8.150 nan 0.000 0.451 383 R N -0.739 119.706 120.500 -0.092 0.000 2.081 383 R HA -0.116 4.214 4.340 -0.016 0.000 0.235 383 R C 2.143 178.424 176.300 -0.032 0.000 1.131 383 R CA 1.430 57.479 56.100 -0.085 0.000 0.960 383 R CB -0.161 30.025 30.300 -0.190 0.000 0.856 383 R HN 0.571 nan 8.270 nan 0.000 0.436 384 E N 0.011 120.190 120.200 -0.034 0.000 2.077 384 E HA -0.181 4.160 4.350 -0.016 0.000 0.193 384 E C 1.866 178.480 176.600 0.024 0.000 0.989 384 E CA 1.358 57.755 56.400 -0.004 0.000 0.800 384 E CB -0.170 29.524 29.700 -0.011 0.000 0.746 384 E HN 0.428 nan 8.360 nan 0.000 0.452 385 A N 1.305 124.141 122.820 0.027 0.000 1.929 385 A HA -0.180 4.131 4.320 -0.016 0.000 0.216 385 A C 2.010 179.641 177.584 0.078 0.000 1.176 385 A CA 1.342 53.410 52.037 0.051 0.000 0.628 385 A CB -0.399 18.626 19.000 0.042 0.000 0.816 385 A HN 0.172 nan 8.150 nan 0.000 0.444 386 E N -0.070 120.175 120.200 0.075 0.000 2.085 386 E HA -0.143 4.198 4.350 -0.016 0.000 0.194 386 E C 2.180 178.895 176.600 0.190 0.000 0.994 386 E CA 1.169 57.639 56.400 0.117 0.000 0.801 386 E CB -0.285 29.472 29.700 0.096 0.000 0.743 386 E HN 0.625 nan 8.360 nan 0.000 0.453 387 A N 0.862 123.771 122.820 0.148 0.000 2.015 387 A HA 0.006 4.317 4.320 -0.016 0.000 0.219 387 A C 2.218 179.936 177.584 0.223 0.000 1.163 387 A CA 1.378 53.523 52.037 0.180 0.000 0.646 387 A CB -0.298 18.766 19.000 0.106 0.000 0.806 387 A HN 0.274 nan 8.150 nan 0.000 0.448 388 A N -0.609 122.319 122.820 0.181 0.000 2.218 388 A HA 0.353 4.664 4.320 -0.016 0.000 0.209 388 A C 0.862 178.656 177.584 0.350 0.000 1.168 388 A CA -0.250 51.908 52.037 0.202 0.000 0.804 388 A CB -0.373 18.691 19.000 0.108 0.000 0.834 388 A HN 0.449 nan 8.150 nan 0.000 0.482 389 I N 0.030 120.733 120.570 0.222 0.000 2.710 389 I HA -0.108 4.053 4.170 -0.016 0.000 0.286 389 I C 0.258 176.404 176.117 0.048 0.000 1.181 389 I CA 0.119 61.458 61.300 0.065 0.000 1.430 389 I CB 0.320 38.170 38.000 -0.250 0.000 1.367 389 I HN 0.331 nan 8.210 nan 0.000 0.577 390 Y N 7.129 127.298 120.300 -0.217 0.000 2.724 390 Y HA 0.138 4.679 4.550 -0.016 0.000 0.332 390 Y C 1.428 177.218 175.900 -0.182 0.000 1.276 390 Y CA -0.496 57.357 58.100 -0.412 0.000 1.597 390 Y CB -0.626 37.592 38.460 -0.403 0.000 1.584 390 Y HN 0.479 nan 8.280 nan 0.000 0.478 391 H N 2.082 121.097 119.070 -0.092 0.000 2.422 391 H HA -0.191 4.357 4.556 -0.014 0.000 0.298 391 H C 1.943 177.055 175.328 -0.360 0.000 1.098 391 H CA 1.711 57.684 56.048 -0.126 0.000 1.315 391 H CB 0.183 29.937 29.762 -0.014 0.000 1.382 391 H HN 0.549 nan 8.280 nan 0.000 0.523 392 L N 1.153 122.120 121.223 -0.427 0.000 1.970 392 L HA -0.218 4.112 4.340 -0.016 0.000 0.212 392 L C 2.641 179.226 176.870 -0.474 0.000 1.071 392 L CA 1.927 56.471 54.840 -0.492 0.000 0.751 392 L CB -0.605 41.149 42.059 -0.507 0.000 0.889 392 L HN 0.173 nan 8.230 nan 0.000 0.432 393 Q N -1.484 117.858 119.800 -0.762 0.000 2.187 393 Q HA -0.158 4.172 4.340 -0.016 0.000 0.199 393 Q C 2.186 178.071 176.000 -0.192 0.000 0.957 393 Q CA 1.187 56.762 55.803 -0.380 0.000 0.857 393 Q CB -0.126 28.454 28.738 -0.265 0.000 0.929 393 Q HN 0.499 nan 8.270 nan 0.000 0.453 394 L N 0.263 121.382 121.223 -0.173 0.000 1.970 394 L HA -0.164 4.166 4.340 -0.016 0.000 0.212 394 L C 2.010 178.902 176.870 0.037 0.000 1.071 394 L CA 1.983 56.797 54.840 -0.042 0.000 0.751 394 L CB -0.926 41.119 42.059 -0.023 0.000 0.889 394 L HN 0.387 nan 8.230 nan 0.000 0.432 395 F N 0.286 120.187 119.950 -0.081 0.000 2.134 395 F HA -0.218 4.299 4.527 -0.017 0.000 0.299 395 F C 2.343 178.130 175.800 -0.021 0.000 1.097 395 F CA 1.844 59.839 58.000 -0.008 0.000 1.264 395 F CB -0.089 38.826 39.000 -0.142 0.000 1.001 395 F HN 0.251 nan 8.300 nan 0.000 0.479 396 E N 0.049 120.161 120.200 -0.147 0.000 2.085 396 E HA -0.248 4.093 4.350 -0.016 0.000 0.194 396 E C 2.088 178.573 176.600 -0.191 0.000 0.994 396 E CA 1.732 58.010 56.400 -0.203 0.000 0.801 396 E CB -0.203 29.426 29.700 -0.119 0.000 0.743 396 E HN 0.605 nan 8.360 nan 0.000 0.453 397 E N 0.407 120.530 120.200 -0.130 0.000 2.072 397 E HA -0.133 4.208 4.350 -0.016 0.000 0.190 397 E C 2.263 178.812 176.600 -0.086 0.000 0.982 397 E CA 0.619 56.965 56.400 -0.090 0.000 0.803 397 E CB -0.020 29.643 29.700 -0.062 0.000 0.755 397 E HN 0.236 nan 8.360 nan 0.000 0.453 398 L N 0.611 121.785 121.223 -0.081 0.000 2.083 398 L HA -0.163 4.167 4.340 -0.016 0.000 0.209 398 L C 2.738 179.601 176.870 -0.012 0.000 1.083 398 L CA 1.003 55.826 54.840 -0.029 0.000 0.752 398 L CB -0.359 41.732 42.059 0.053 0.000 0.899 398 L HN 0.060 nan 8.230 nan 0.000 0.433 399 R N 0.277 120.629 120.500 -0.247 0.000 2.070 399 R HA -0.144 4.186 4.340 -0.016 0.000 0.232 399 R C 2.556 178.775 176.300 -0.135 0.000 1.138 399 R CA 1.385 57.302 56.100 -0.304 0.000 0.936 399 R CB -0.114 29.801 30.300 -0.642 0.000 0.839 399 R HN 0.193 nan 8.270 nan 0.000 0.429 400 R N -0.334 120.087 120.500 -0.132 0.000 2.119 400 R HA -0.183 4.147 4.340 -0.016 0.000 0.246 400 R C 2.122 178.399 176.300 -0.039 0.000 1.146 400 R CA 1.940 57.996 56.100 -0.072 0.000 0.962 400 R CB -0.718 29.542 30.300 -0.067 0.000 0.863 400 R HN 0.297 nan 8.270 nan 0.000 0.442 401 L N 0.032 121.237 121.223 -0.031 0.000 2.629 401 L HA 0.503 4.834 4.340 -0.016 0.000 0.230 401 L C 0.957 177.834 176.870 0.012 0.000 1.151 401 L CA 0.688 55.520 54.840 -0.013 0.000 0.924 401 L CB -0.890 41.156 42.059 -0.021 0.000 1.137 401 L HN 0.155 nan 8.230 nan 0.000 0.457 402 A N 0.613 123.457 122.820 0.040 0.000 2.269 402 A HA 0.670 4.981 4.320 -0.016 0.000 0.302 402 A C -1.995 175.625 177.584 0.060 0.000 1.266 402 A CA -1.275 50.819 52.037 0.095 0.000 0.894 402 A CB -0.513 18.611 19.000 0.205 0.000 1.147 402 A HN 0.395 nan 8.150 nan 0.000 0.537 403 P HA 0.097 nan 4.420 nan 0.000 0.264 403 P C -0.597 176.727 177.300 0.039 0.000 1.183 403 P CA 0.322 63.444 63.100 0.037 0.000 0.763 403 P CB 0.232 31.953 31.700 0.035 0.000 0.807 404 I N 3.166 123.750 120.570 0.025 0.000 2.347 404 I HA 0.164 4.324 4.170 -0.016 0.000 0.294 404 I C 0.916 177.047 176.117 0.023 0.000 1.090 404 I CA 0.380 61.693 61.300 0.021 0.000 1.314 404 I CB -0.161 37.846 38.000 0.011 0.000 1.423 404 I HN 0.389 nan 8.210 nan 0.000 0.503 405 T N 0.848 115.420 114.554 0.030 0.000 2.883 405 T HA 0.524 4.864 4.350 -0.016 0.000 0.296 405 T C 0.830 175.548 174.700 0.030 0.000 1.117 405 T CA -0.280 61.838 62.100 0.029 0.000 1.006 405 T CB 1.646 70.535 68.868 0.035 0.000 1.191 405 T HN 0.439 nan 8.240 nan 0.000 0.508 406 S N -0.312 115.405 115.700 0.028 0.000 2.555 406 S HA 0.106 4.566 4.470 -0.016 0.000 0.230 406 S C 0.836 175.458 174.600 0.038 0.000 0.978 406 S CA 0.295 58.512 58.200 0.028 0.000 0.934 406 S CB -0.608 62.606 63.200 0.023 0.000 0.766 406 S HN 0.836 nan 8.310 nan 0.000 0.533 407 D N 2.165 122.592 120.400 0.044 0.000 2.389 407 D HA 0.107 4.737 4.640 -0.016 0.000 0.263 407 D C -1.211 175.128 176.300 0.064 0.000 1.255 407 D CA -1.993 52.040 54.000 0.055 0.000 0.914 407 D CB 1.253 42.086 40.800 0.055 0.000 1.116 407 D HN 0.119 nan 8.370 nan 0.000 0.502 408 P HA -0.160 nan 4.420 nan 0.000 0.218 408 P C 1.269 178.626 177.300 0.095 0.000 1.149 408 P CA 1.291 64.441 63.100 0.084 0.000 0.817 408 P CB -0.112 31.653 31.700 0.107 0.000 0.785 409 T N -2.235 112.378 114.554 0.099 0.000 2.777 409 T HA -0.120 4.221 4.350 -0.016 0.000 0.266 409 T C 1.838 176.591 174.700 0.087 0.000 1.040 409 T CA 1.083 63.238 62.100 0.091 0.000 1.141 409 T CB -0.889 68.018 68.868 0.065 0.000 0.868 409 T HN 0.153 nan 8.240 nan 0.000 0.444 410 E N 1.401 121.656 120.200 0.092 0.000 2.051 410 E HA 0.025 4.366 4.350 -0.016 0.000 0.192 410 E C 2.686 179.340 176.600 0.090 0.000 0.991 410 E CA 0.989 57.463 56.400 0.122 0.000 0.799 410 E CB -0.422 29.356 29.700 0.130 0.000 0.748 410 E HN 0.658 nan 8.360 nan 0.000 0.449 411 A N 0.734 123.591 122.820 0.063 0.000 1.892 411 A HA -0.244 4.066 4.320 -0.016 0.000 0.218 411 A C 2.387 179.988 177.584 0.028 0.000 1.188 411 A CA 2.223 54.280 52.037 0.033 0.000 0.631 411 A CB -1.087 17.934 19.000 0.035 0.000 0.822 411 A HN 0.227 nan 8.150 nan 0.000 0.447 412 T N 0.248 114.832 114.554 0.050 0.000 2.746 412 T HA -0.033 4.307 4.350 -0.016 0.000 0.267 412 T C 2.214 176.939 174.700 0.042 0.000 1.039 412 T CA 1.688 63.818 62.100 0.050 0.000 1.142 412 T CB -0.498 68.415 68.868 0.075 0.000 0.866 412 T HN 0.633 nan 8.240 nan 0.000 0.444 413 A N 0.583 123.440 122.820 0.062 0.000 1.902 413 A HA -0.035 4.275 4.320 -0.016 0.000 0.217 413 A C 2.575 180.177 177.584 0.030 0.000 1.181 413 A CA 1.389 53.477 52.037 0.084 0.000 0.623 413 A CB -1.058 18.044 19.000 0.170 0.000 0.818 413 A HN 0.348 nan 8.150 nan 0.000 0.443 414 V N -0.251 119.614 119.914 -0.083 0.000 2.488 414 V HA -0.046 4.065 4.120 -0.016 0.000 0.246 414 V C 2.541 178.590 176.094 -0.074 0.000 1.046 414 V CA 2.003 64.129 62.300 -0.290 0.000 1.053 414 V CB -0.756 30.752 31.823 -0.524 0.000 0.679 414 V HN 0.573 nan 8.190 nan 0.000 0.458 415 G N -0.547 108.234 108.800 -0.033 0.000 2.440 415 G HA2 -0.251 3.700 3.960 -0.016 0.000 0.218 415 G HA3 -0.251 3.700 3.960 -0.016 0.000 0.218 415 G C 1.730 176.624 174.900 -0.010 0.000 1.154 415 G CA 1.058 46.156 45.100 -0.003 0.000 0.767 415 G HN 0.669 nan 8.290 nan 0.000 0.552 416 A N -0.030 122.780 122.820 -0.016 0.000 1.930 416 A HA 0.153 4.463 4.320 -0.016 0.000 0.217 416 A C 2.596 180.129 177.584 -0.085 0.000 1.175 416 A CA 1.694 53.709 52.037 -0.037 0.000 0.627 416 A CB -0.477 18.512 19.000 -0.018 0.000 0.815 416 A HN 0.248 nan 8.150 nan 0.000 0.443 417 V N -0.080 119.788 119.914 -0.077 0.000 2.307 417 V HA -0.237 3.873 4.120 -0.016 0.000 0.245 417 V C 2.535 178.475 176.094 -0.257 0.000 1.045 417 V CA 2.351 64.540 62.300 -0.185 0.000 1.024 417 V CB -0.742 31.069 31.823 -0.021 0.000 0.651 417 V HN 0.711 nan 8.190 nan 0.000 0.449 418 E N 0.844 120.986 120.200 -0.096 0.000 2.070 418 E HA -0.245 4.095 4.350 -0.016 0.000 0.197 418 E C 2.159 178.743 176.600 -0.026 0.000 1.004 418 E CA 1.877 58.264 56.400 -0.020 0.000 0.805 418 E CB -0.528 29.237 29.700 0.108 0.000 0.744 418 E HN 0.518 nan 8.360 nan 0.000 0.451 419 A N 0.160 122.952 122.820 -0.047 0.000 1.940 419 A HA -0.228 4.083 4.320 -0.016 0.000 0.219 419 A C 2.386 179.913 177.584 -0.094 0.000 1.176 419 A CA 2.434 54.440 52.037 -0.052 0.000 0.631 419 A CB -1.041 17.930 19.000 -0.049 0.000 0.814 419 A HN 0.454 nan 8.150 nan 0.000 0.446 420 S N -1.138 114.453 115.700 -0.182 0.000 2.383 420 S HA -0.105 4.356 4.470 -0.016 0.000 0.227 420 S C 1.721 176.150 174.600 -0.286 0.000 1.026 420 S CA 1.353 59.392 58.200 -0.267 0.000 0.981 420 S CB -0.720 62.252 63.200 -0.380 0.000 0.818 420 S HN 0.334 nan 8.310 nan 0.000 0.472 421 F N 2.334 122.161 119.950 -0.205 0.000 2.146 421 F HA 0.186 4.704 4.527 -0.016 0.000 0.298 421 F C 2.568 178.290 175.800 -0.131 0.000 1.096 421 F CA 1.154 59.032 58.000 -0.204 0.000 1.275 421 F CB -0.718 38.103 39.000 -0.298 0.000 1.008 421 F HN 0.185 nan 8.300 nan 0.000 0.480 422 K N 0.884 121.327 120.400 0.072 0.000 2.032 422 K HA -0.190 4.120 4.320 -0.016 0.000 0.209 422 K C 1.842 178.448 176.600 0.010 0.000 1.048 422 K CA 2.004 58.311 56.287 0.033 0.000 0.927 422 K CB -0.840 31.669 32.500 0.016 0.000 0.712 422 K HN 0.418 nan 8.250 nan 0.000 0.441 423 C N -1.949 117.341 119.300 -0.017 0.000 2.884 423 C HA 0.543 4.993 4.460 -0.016 0.000 0.287 423 C C 1.117 176.086 174.990 -0.036 0.000 1.310 423 C CA -0.923 58.079 59.018 -0.027 0.000 1.725 423 C CB -1.785 25.931 27.740 -0.040 0.000 2.060 423 C HN 0.657 nan 8.230 nan 0.000 0.618 424 C N 2.755 122.033 119.300 -0.036 0.000 3.563 424 C HA 0.119 4.570 4.460 -0.016 0.000 0.284 424 C C 1.027 175.977 174.990 -0.068 0.000 1.356 424 C CA 0.857 59.847 59.018 -0.047 0.000 2.166 424 C CB -3.074 24.660 27.740 -0.011 0.000 1.399 424 C HN 1.136 nan 8.230 nan 0.000 0.583 425 S N 0.670 116.306 115.700 -0.106 0.000 2.603 425 S HA 0.636 5.096 4.470 -0.016 0.000 0.268 425 S C 1.454 176.009 174.600 -0.074 0.000 1.317 425 S CA 0.591 58.730 58.200 -0.101 0.000 1.012 425 S CB 1.616 64.737 63.200 -0.132 0.000 0.926 425 S HN 2.136 nan 8.310 nan 0.000 0.539 426 G N 0.444 109.219 108.800 -0.042 0.000 2.471 426 G HA2 0.409 4.359 3.960 -0.016 0.000 0.219 426 G HA3 0.409 4.359 3.960 -0.016 0.000 0.219 426 G C 0.387 175.380 174.900 0.155 0.000 1.125 426 G CA 0.448 45.612 45.100 0.106 0.000 0.775 426 G HN 1.469 nan 8.290 nan 0.000 0.548 427 A N -1.265 121.561 122.820 0.009 0.000 2.583 427 A HA 0.603 4.914 4.320 -0.016 0.000 0.292 427 A C -1.659 175.895 177.584 -0.050 0.000 1.045 427 A CA -0.739 51.318 52.037 0.033 0.000 0.672 427 A CB 0.439 19.602 19.000 0.271 0.000 1.283 427 A HN 0.151 nan 8.150 nan 0.000 0.419 428 I N 1.693 122.244 120.570 -0.031 0.000 2.354 428 I HA 0.369 4.529 4.170 -0.016 0.000 0.286 428 I C -0.650 175.478 176.117 0.018 0.000 1.007 428 I CA -0.231 61.049 61.300 -0.033 0.000 1.167 428 I CB 1.251 39.222 38.000 -0.048 0.000 1.320 428 I HN 0.465 nan 8.210 nan 0.000 0.458 429 I N 7.088 127.667 120.570 0.016 0.000 2.342 429 I HA 0.343 4.503 4.170 -0.016 0.000 0.291 429 I C -0.491 175.647 176.117 0.035 0.000 1.010 429 I CA -0.614 60.715 61.300 0.049 0.000 1.308 429 I CB 1.319 39.345 38.000 0.043 0.000 1.400 429 I HN 0.203 nan 8.210 nan 0.000 0.488 430 V N 7.058 127.001 119.914 0.049 0.000 2.525 430 V HA 0.350 4.461 4.120 -0.016 0.000 0.299 430 V C -0.003 176.113 176.094 0.036 0.000 1.034 430 V CA -0.725 61.594 62.300 0.031 0.000 0.863 430 V CB 1.755 33.588 31.823 0.016 0.000 0.999 430 V HN 0.462 nan 8.190 nan 0.000 0.423 431 L N 3.663 124.902 121.223 0.028 0.000 2.367 431 L HA 0.594 4.924 4.340 -0.016 0.000 0.275 431 L C 0.308 177.184 176.870 0.010 0.000 1.129 431 L CA 0.542 55.398 54.840 0.027 0.000 0.839 431 L CB 1.160 43.230 42.059 0.019 0.000 1.133 431 L HN 0.772 nan 8.230 nan 0.000 0.453 432 T N 2.035 116.588 114.554 -0.001 0.000 3.041 432 T HA 0.288 4.628 4.350 -0.016 0.000 0.321 432 T C 0.396 175.079 174.700 -0.028 0.000 1.184 432 T CA -0.598 61.480 62.100 -0.038 0.000 1.050 432 T CB 1.706 70.515 68.868 -0.098 0.000 1.159 432 T HN 0.678 nan 8.240 nan 0.000 0.469 433 K N 1.287 121.666 120.400 -0.035 0.000 2.141 433 K HA 0.076 4.387 4.320 -0.016 0.000 0.202 433 K C 2.189 178.765 176.600 -0.040 0.000 1.045 433 K CA 1.077 57.349 56.287 -0.024 0.000 0.971 433 K CB 0.032 32.522 32.500 -0.016 0.000 0.795 433 K HN 0.593 nan 8.250 nan 0.000 0.459 434 S N -0.791 114.866 115.700 -0.071 0.000 2.503 434 S HA 0.166 4.626 4.470 -0.016 0.000 0.217 434 S C 1.538 176.068 174.600 -0.118 0.000 0.999 434 S CA 0.552 58.711 58.200 -0.069 0.000 0.914 434 S CB 0.622 63.779 63.200 -0.072 0.000 0.782 434 S HN 0.464 nan 8.310 nan 0.000 0.520 435 G N 1.774 110.434 108.800 -0.234 0.000 2.254 435 G HA2 -0.269 3.682 3.960 -0.016 0.000 0.225 435 G HA3 -0.269 3.682 3.960 -0.016 0.000 0.225 435 G C 1.069 175.310 174.900 -1.098 0.000 1.003 435 G CA 0.184 44.974 45.100 -0.518 0.000 0.622 435 G HN 0.450 nan 8.290 nan 0.000 0.507 436 R N 0.934 121.022 120.500 -0.686 0.000 2.096 436 R HA 0.018 4.348 4.340 -0.016 0.000 0.235 436 R C 2.710 178.806 176.300 -0.338 0.000 1.127 436 R CA 1.760 57.551 56.100 -0.514 0.000 0.968 436 R CB -0.342 29.847 30.300 -0.184 0.000 0.861 436 R HN 0.434 nan 8.270 nan 0.000 0.440 437 S N 0.693 116.245 115.700 -0.247 0.000 2.383 437 S HA -0.098 4.362 4.470 -0.016 0.000 0.227 437 S C 2.059 176.595 174.600 -0.106 0.000 1.026 437 S CA 1.116 59.245 58.200 -0.120 0.000 0.981 437 S CB -0.071 63.086 63.200 -0.071 0.000 0.818 437 S HN 0.462 nan 8.310 nan 0.000 0.472 438 A N 1.614 124.324 122.820 -0.183 0.000 1.898 438 A HA -0.145 4.166 4.320 -0.016 0.000 0.216 438 A C 1.695 179.227 177.584 -0.087 0.000 1.181 438 A CA 1.475 53.442 52.037 -0.116 0.000 0.620 438 A CB -0.967 17.962 19.000 -0.120 0.000 0.819 438 A HN 0.688 nan 8.150 nan 0.000 0.442 439 H N -0.865 118.032 119.070 -0.288 0.000 2.353 439 H HA -0.142 4.405 4.556 -0.015 0.000 0.300 439 H C 2.301 177.558 175.328 -0.118 0.000 1.090 439 H CA 1.337 57.112 56.048 -0.455 0.000 1.327 439 H CB -0.031 29.326 29.762 -0.676 0.000 1.383 439 H HN 0.584 nan 8.280 nan 0.000 0.508 440 Q N 0.412 120.244 119.800 0.053 0.000 2.170 440 Q HA -0.106 4.225 4.340 -0.016 0.000 0.203 440 Q C 2.517 178.632 176.000 0.192 0.000 0.976 440 Q CA 1.272 57.141 55.803 0.110 0.000 0.858 440 Q CB 0.206 29.002 28.738 0.097 0.000 0.907 440 Q HN 0.305 nan 8.270 nan 0.000 0.433 441 V N 0.623 120.629 119.914 0.154 0.000 2.323 441 V HA -0.231 3.880 4.120 -0.016 0.000 0.244 441 V C 2.268 178.488 176.094 0.210 0.000 1.041 441 V CA 1.687 64.104 62.300 0.195 0.000 1.025 441 V CB -1.014 30.871 31.823 0.103 0.000 0.656 441 V HN 0.371 nan 8.190 nan 0.000 0.451 442 A N 1.490 124.405 122.820 0.159 0.000 1.948 442 A HA -0.286 4.025 4.320 -0.016 0.000 0.220 442 A C 2.349 180.036 177.584 0.171 0.000 1.177 442 A CA 2.265 54.410 52.037 0.181 0.000 0.636 442 A CB -0.663 18.477 19.000 0.232 0.000 0.815 442 A HN 0.709 nan 8.150 nan 0.000 0.449 443 R N -2.193 118.372 120.500 0.109 0.000 2.193 443 R HA -0.133 4.198 4.340 -0.016 0.000 0.229 443 R C 1.049 177.255 176.300 -0.157 0.000 1.110 443 R CA 1.731 57.803 56.100 -0.047 0.000 0.988 443 R CB -0.538 29.666 30.300 -0.161 0.000 0.871 443 R HN 0.499 nan 8.270 nan 0.000 0.458 444 Y N 0.782 121.206 120.300 0.206 0.000 2.466 444 Y HA 0.284 4.825 4.550 -0.016 0.000 0.272 444 Y C 0.122 176.249 175.900 0.380 0.000 1.169 444 Y CA -0.299 57.988 58.100 0.312 0.000 1.285 444 Y CB 0.437 39.135 38.460 0.398 0.000 1.078 444 Y HN -0.058 nan 8.280 nan 0.000 0.523 445 R N -0.344 120.365 120.500 0.349 0.000 3.209 445 R HA -0.145 4.186 4.340 -0.016 0.000 0.252 445 R C -2.909 173.617 176.300 0.377 0.000 0.958 445 R CA 0.237 56.531 56.100 0.323 0.000 0.651 445 R CB -2.185 28.291 30.300 0.294 0.000 1.142 445 R HN 0.277 nan 8.270 nan 0.000 0.441 446 P HA -0.003 nan 4.420 nan 0.000 0.270 446 P C 0.749 177.989 177.300 -0.099 0.000 1.223 446 P CA -0.131 62.858 63.100 -0.186 0.000 0.785 446 P CB 0.574 32.112 31.700 -0.270 0.000 0.923 447 R N 1.938 122.202 120.500 -0.394 0.000 2.073 447 R HA 0.028 4.359 4.340 -0.016 0.000 0.229 447 R C 0.835 177.013 176.300 -0.203 0.000 1.120 447 R CA 0.719 56.633 56.100 -0.309 0.000 0.967 447 R CB -0.516 29.485 30.300 -0.500 0.000 0.862 447 R HN 0.613 nan 8.270 nan 0.000 0.436 448 A N 2.568 125.222 122.820 -0.276 0.000 2.445 448 A HA 0.278 4.589 4.320 -0.016 0.000 0.242 448 A C -2.222 175.273 177.584 -0.149 0.000 1.075 448 A CA -1.268 50.652 52.037 -0.195 0.000 0.777 448 A CB 0.012 18.892 19.000 -0.199 0.000 1.013 448 A HN 0.290 nan 8.150 nan 0.000 0.493 449 P HA 0.289 nan 4.420 nan 0.000 0.275 449 P C -0.885 176.381 177.300 -0.057 0.000 1.227 449 P CA 0.119 63.120 63.100 -0.165 0.000 0.781 449 P CB 0.581 32.009 31.700 -0.453 0.000 0.906 450 I N 3.863 124.447 120.570 0.024 0.000 2.291 450 I HA 0.265 4.425 4.170 -0.016 0.000 0.290 450 I C 0.660 176.864 176.117 0.145 0.000 1.050 450 I CA -0.539 60.803 61.300 0.070 0.000 1.245 450 I CB 0.324 38.370 38.000 0.077 0.000 1.405 450 I HN 0.122 nan 8.210 nan 0.000 0.478 451 I N 6.397 127.063 120.570 0.160 0.000 2.322 451 I HA 0.291 4.451 4.170 -0.016 0.000 0.292 451 I C 0.643 176.860 176.117 0.167 0.000 1.060 451 I CA -0.100 61.339 61.300 0.230 0.000 1.309 451 I CB 0.795 38.942 38.000 0.245 0.000 1.415 451 I HN 0.607 nan 8.210 nan 0.000 0.492 452 A N 7.512 130.426 122.820 0.157 0.000 2.366 452 A HA 0.533 4.843 4.320 -0.016 0.000 0.322 452 A C -0.168 177.488 177.584 0.120 0.000 1.397 452 A CA -0.453 51.641 52.037 0.095 0.000 0.984 452 A CB 0.100 19.128 19.000 0.047 0.000 1.149 452 A HN 0.485 nan 8.150 nan 0.000 0.540 453 V N 2.655 122.648 119.914 0.133 0.000 2.461 453 V HA 0.580 4.690 4.120 -0.016 0.000 0.275 453 V C 0.665 176.822 176.094 0.104 0.000 1.047 453 V CA 0.127 62.536 62.300 0.181 0.000 0.955 453 V CB 0.936 32.889 31.823 0.216 0.000 0.988 453 V HN 0.884 nan 8.190 nan 0.000 0.471 454 T N 4.480 119.091 114.554 0.095 0.000 2.923 454 T HA 0.391 4.731 4.350 -0.016 0.000 0.311 454 T C 0.541 175.251 174.700 0.016 0.000 1.183 454 T CA -0.677 61.447 62.100 0.040 0.000 1.020 454 T CB 1.716 70.600 68.868 0.027 0.000 1.165 454 T HN 0.643 nan 8.240 nan 0.000 0.482 455 R N 1.660 122.156 120.500 -0.007 0.000 2.280 455 R HA 0.165 4.496 4.340 -0.016 0.000 0.195 455 R C 0.467 176.758 176.300 -0.015 0.000 0.935 455 R CA -0.153 55.929 56.100 -0.029 0.000 1.033 455 R CB 0.120 30.399 30.300 -0.035 0.000 0.964 455 R HN 0.412 nan 8.270 nan 0.000 0.489 456 N N 2.021 120.721 118.700 -0.000 0.000 2.401 456 N HA 0.056 4.786 4.740 -0.016 0.000 0.255 456 N C -2.008 173.513 175.510 0.018 0.000 1.110 456 N CA -1.760 51.292 53.050 0.005 0.000 0.949 456 N CB 1.663 40.152 38.487 0.004 0.000 1.110 456 N HN -0.116 nan 8.380 nan 0.000 0.490 457 P HA -0.118 nan 4.420 nan 0.000 0.218 457 P C 1.170 178.501 177.300 0.051 0.000 1.149 457 P CA 1.016 64.141 63.100 0.042 0.000 0.817 457 P CB 0.442 32.159 31.700 0.030 0.000 0.785 458 Q N -0.552 119.270 119.800 0.036 0.000 2.079 458 Q HA -0.116 4.214 4.340 -0.016 0.000 0.200 458 Q C 1.822 177.850 176.000 0.048 0.000 0.974 458 Q CA 1.980 57.807 55.803 0.039 0.000 0.840 458 Q CB -0.646 28.108 28.738 0.028 0.000 0.898 458 Q HN 0.102 nan 8.270 nan 0.000 0.430 459 T N 0.588 115.166 114.554 0.040 0.000 2.720 459 T HA -0.177 4.163 4.350 -0.016 0.000 0.268 459 T C 1.726 176.447 174.700 0.034 0.000 1.037 459 T CA 1.292 63.417 62.100 0.043 0.000 1.144 459 T CB -0.370 68.508 68.868 0.015 0.000 0.864 459 T HN 0.474 nan 8.240 nan 0.000 0.444 460 A N 1.522 124.356 122.820 0.023 0.000 1.930 460 A HA -0.074 4.237 4.320 -0.016 0.000 0.217 460 A C 2.389 179.932 177.584 -0.068 0.000 1.175 460 A CA 1.245 53.276 52.037 -0.011 0.000 0.627 460 A CB -0.387 18.641 19.000 0.047 0.000 0.815 460 A HN 0.418 nan 8.150 nan 0.000 0.443 461 R N -0.686 119.827 120.500 0.021 0.000 2.062 461 R HA -0.078 4.252 4.340 -0.016 0.000 0.229 461 R C 2.375 178.732 176.300 0.095 0.000 1.128 461 R CA 1.513 57.658 56.100 0.075 0.000 0.960 461 R CB -0.334 30.027 30.300 0.101 0.000 0.855 461 R HN 0.643 nan 8.270 nan 0.000 0.432 462 Q N 0.191 120.047 119.800 0.092 0.000 2.291 462 Q HA -0.036 4.294 4.340 -0.016 0.000 0.205 462 Q C 2.021 178.129 176.000 0.180 0.000 0.970 462 Q CA 1.118 57.003 55.803 0.137 0.000 0.876 462 Q CB -0.012 28.809 28.738 0.138 0.000 0.935 462 Q HN 0.343 nan 8.270 nan 0.000 0.455 463 A N 0.647 123.536 122.820 0.115 0.000 2.070 463 A HA -0.210 4.100 4.320 -0.016 0.000 0.220 463 A C 1.459 179.143 177.584 0.166 0.000 1.159 463 A CA 1.139 53.267 52.037 0.152 0.000 0.656 463 A CB -0.551 18.456 19.000 0.012 0.000 0.800 463 A HN 0.363 nan 8.150 nan 0.000 0.453 464 H N -0.319 118.833 119.070 0.137 0.000 2.489 464 H HA -0.029 4.518 4.556 -0.016 0.000 0.293 464 H C 1.838 177.224 175.328 0.098 0.000 1.066 464 H CA 1.236 57.339 56.048 0.092 0.000 1.305 464 H CB -0.253 29.533 29.762 0.040 0.000 1.386 464 H HN 0.465 nan 8.280 nan 0.000 0.551 465 L N -0.170 121.181 121.223 0.213 0.000 2.261 465 L HA -0.169 4.162 4.340 -0.016 0.000 0.216 465 L C 0.220 177.014 176.870 -0.127 0.000 1.114 465 L CA 0.873 55.724 54.840 0.017 0.000 0.777 465 L CB -0.229 41.773 42.059 -0.095 0.000 0.910 465 L HN 0.151 nan 8.230 nan 0.000 0.440 466 Y N -0.611 119.711 120.300 0.036 0.000 2.328 466 Y HA 0.332 4.874 4.550 -0.015 0.000 0.337 466 Y C 0.652 176.597 175.900 0.076 0.000 1.008 466 Y CA -1.161 56.959 58.100 0.034 0.000 1.129 466 Y CB 0.741 39.225 38.460 0.040 0.000 1.185 466 Y HN -0.095 nan 8.280 nan 0.000 0.476 467 R N 1.854 122.455 120.500 0.169 0.000 2.504 467 R HA 0.236 4.566 4.340 -0.016 0.000 0.291 467 R C 1.112 177.519 176.300 0.178 0.000 0.974 467 R CA 1.380 57.569 56.100 0.150 0.000 1.077 467 R CB -0.514 29.855 30.300 0.116 0.000 0.926 467 R HN 0.978 nan 8.270 nan 0.000 0.407 468 G N 3.786 112.681 108.800 0.160 0.000 2.234 468 G HA2 -0.262 3.689 3.960 -0.016 0.000 0.235 468 G HA3 -0.262 3.689 3.960 -0.016 0.000 0.235 468 G C 0.223 175.218 174.900 0.158 0.000 0.997 468 G CA 0.074 45.253 45.100 0.132 0.000 0.623 468 G HN 0.559 nan 8.290 nan 0.000 0.514 469 I N 0.893 121.581 120.570 0.196 0.000 2.416 469 I HA 0.456 4.617 4.170 -0.016 0.000 0.288 469 I C -0.262 175.990 176.117 0.224 0.000 1.051 469 I CA -0.336 61.078 61.300 0.190 0.000 1.375 469 I CB 0.822 38.925 38.000 0.172 0.000 1.407 469 I HN 0.079 nan 8.210 nan 0.000 0.516 470 F N 9.571 129.564 119.950 0.072 0.000 2.359 470 F HA 0.433 4.950 4.527 -0.017 0.000 0.370 470 F C -2.257 173.583 175.800 0.068 0.000 1.077 470 F CA -2.490 55.569 58.000 0.098 0.000 1.136 470 F CB 0.989 40.072 39.000 0.137 0.000 1.387 470 F HN 0.234 nan 8.300 nan 0.000 0.468 471 P HA 0.208 nan 4.420 nan 0.000 0.281 471 P C -1.071 176.217 177.300 -0.020 0.000 1.252 471 P CA -0.049 62.989 63.100 -0.103 0.000 0.778 471 P CB 1.609 33.148 31.700 -0.268 0.000 0.895 472 V N 2.114 122.115 119.914 0.145 0.000 2.540 472 V HA 0.487 4.598 4.120 -0.016 0.000 0.302 472 V C -0.634 175.664 176.094 0.340 0.000 1.035 472 V CA -1.211 61.256 62.300 0.279 0.000 0.873 472 V CB 1.821 33.830 31.823 0.309 0.000 0.992 472 V HN 0.268 nan 8.190 nan 0.000 0.428 473 L N 6.432 127.870 121.223 0.357 0.000 2.288 473 L HA 0.541 4.872 4.340 -0.016 0.000 0.283 473 L C 0.122 177.017 176.870 0.041 0.000 1.072 473 L CA -0.055 54.901 54.840 0.194 0.000 0.862 473 L CB 0.167 42.328 42.059 0.169 0.000 1.245 473 L HN 1.072 nan 8.230 nan 0.000 0.432 474 C N 5.899 125.107 119.300 -0.154 0.000 2.585 474 C HA 0.294 4.744 4.460 -0.016 0.000 0.406 474 C C 1.335 176.112 174.990 -0.355 0.000 1.312 474 C CA -0.439 58.206 59.018 -0.622 0.000 1.924 474 C CB -0.357 27.059 27.740 -0.540 0.000 2.578 474 C HN 0.847 nan 8.230 nan 0.000 0.580 475 K N 3.052 123.228 120.400 -0.374 0.000 2.402 475 K HA 0.194 4.504 4.320 -0.016 0.000 0.204 475 K C 0.054 176.548 176.600 -0.176 0.000 1.056 475 K CA -0.032 56.127 56.287 -0.213 0.000 1.069 475 K CB 0.035 32.432 32.500 -0.171 0.000 0.888 475 K HN 0.740 nan 8.250 nan 0.000 0.546 476 D N 3.033 123.304 120.400 -0.215 0.000 2.414 476 D HA 0.080 4.711 4.640 -0.016 0.000 0.242 476 D C -2.241 174.000 176.300 -0.098 0.000 1.129 476 D CA -1.125 52.791 54.000 -0.140 0.000 0.885 476 D CB 0.601 41.314 40.800 -0.144 0.000 1.198 476 D HN -0.075 nan 8.370 nan 0.000 0.437 477 P HA -0.038 nan 4.420 nan 0.000 0.267 477 P C -0.242 177.037 177.300 -0.036 0.000 1.200 477 P CA -0.271 62.802 63.100 -0.044 0.000 0.772 477 P CB 0.500 32.181 31.700 -0.031 0.000 0.855 478 V N 4.172 124.075 119.914 -0.019 0.000 2.493 478 V HA -0.042 4.069 4.120 -0.016 0.000 0.292 478 V C 0.832 176.931 176.094 0.008 0.000 1.016 478 V CA 0.220 62.521 62.300 0.001 0.000 1.097 478 V CB -0.299 31.537 31.823 0.022 0.000 0.947 478 V HN 0.459 nan 8.190 nan 0.000 0.479 479 Q N 3.840 123.645 119.800 0.009 0.000 2.327 479 Q HA 0.260 4.591 4.340 -0.016 0.000 0.254 479 Q C 1.404 177.428 176.000 0.041 0.000 0.952 479 Q CA 0.522 56.333 55.803 0.013 0.000 0.884 479 Q CB 0.684 29.420 28.738 -0.002 0.000 1.224 479 Q HN 0.899 nan 8.270 nan 0.000 0.422 480 E N 2.083 122.305 120.200 0.036 0.000 2.110 480 E HA 0.020 4.361 4.350 -0.016 0.000 0.193 480 E C 0.676 177.319 176.600 0.072 0.000 0.988 480 E CA 1.188 57.615 56.400 0.046 0.000 0.804 480 E CB 0.014 29.731 29.700 0.029 0.000 0.745 480 E HN 0.722 nan 8.360 nan 0.000 0.458 481 A N -0.647 122.213 122.820 0.066 0.000 2.347 481 A HA 0.434 4.745 4.320 -0.016 0.000 0.287 481 A C 0.585 178.248 177.584 0.130 0.000 1.199 481 A CA -0.051 52.041 52.037 0.091 0.000 0.851 481 A CB -0.268 18.765 19.000 0.055 0.000 1.118 481 A HN 0.621 nan 8.150 nan 0.000 0.525 482 W N 3.581 124.875 121.300 -0.011 0.000 2.358 482 W HA -0.156 4.494 4.660 -0.016 0.000 0.303 482 W C 1.921 178.436 176.519 -0.006 0.000 1.208 482 W CA 2.285 59.621 57.345 -0.014 0.000 1.274 482 W CB -0.092 29.355 29.460 -0.022 0.000 1.138 482 W HN 0.722 nan 8.180 nan 0.000 0.515 483 A N 0.405 123.206 122.820 -0.032 0.000 1.883 483 A HA -0.280 4.031 4.320 -0.016 0.000 0.217 483 A C 1.848 179.315 177.584 -0.194 0.000 1.186 483 A CA 2.119 54.037 52.037 -0.199 0.000 0.624 483 A CB -0.976 18.007 19.000 -0.029 0.000 0.822 483 A HN 0.492 nan 8.150 nan 0.000 0.444 484 E N -0.829 119.315 120.200 -0.094 0.000 2.085 484 E HA -0.242 4.099 4.350 -0.016 0.000 0.194 484 E C 1.755 178.290 176.600 -0.108 0.000 0.994 484 E CA 1.335 57.690 56.400 -0.075 0.000 0.801 484 E CB -0.213 29.469 29.700 -0.030 0.000 0.743 484 E HN 0.724 nan 8.360 nan 0.000 0.453 485 D N -0.073 120.247 120.400 -0.133 0.000 2.144 485 D HA -0.123 4.507 4.640 -0.016 0.000 0.200 485 D C 1.878 178.053 176.300 -0.210 0.000 0.978 485 D CA 0.657 54.575 54.000 -0.136 0.000 0.833 485 D CB 0.216 40.967 40.800 -0.082 0.000 0.961 485 D HN -0.071 nan 8.370 nan 0.000 0.470 486 V N 0.643 120.326 119.914 -0.386 0.000 2.237 486 V HA -0.238 3.873 4.120 -0.016 0.000 0.245 486 V C 1.909 177.884 176.094 -0.197 0.000 1.046 486 V CA 2.090 64.163 62.300 -0.379 0.000 1.007 486 V CB -0.599 30.846 31.823 -0.629 0.000 0.638 486 V HN 0.200 nan 8.190 nan 0.000 0.445 487 D N -0.178 120.119 120.400 -0.173 0.000 2.133 487 D HA -0.178 4.453 4.640 -0.016 0.000 0.195 487 D C 1.889 178.163 176.300 -0.043 0.000 0.997 487 D CA 1.159 55.105 54.000 -0.090 0.000 0.840 487 D CB -0.429 40.325 40.800 -0.076 0.000 0.947 487 D HN 0.296 nan 8.370 nan 0.000 0.452 488 L N 0.822 122.016 121.223 -0.048 0.000 2.042 488 L HA -0.126 4.204 4.340 -0.016 0.000 0.210 488 L C 2.015 178.905 176.870 0.034 0.000 1.076 488 L CA 1.734 56.568 54.840 -0.010 0.000 0.749 488 L CB -0.286 41.753 42.059 -0.033 0.000 0.893 488 L HN -0.094 nan 8.230 nan 0.000 0.432 489 R N -1.713 118.793 120.500 0.010 0.000 2.119 489 R HA -0.020 4.310 4.340 -0.016 0.000 0.222 489 R C 2.105 178.487 176.300 0.137 0.000 1.088 489 R CA 1.106 57.251 56.100 0.076 0.000 0.984 489 R CB -0.244 30.066 30.300 0.017 0.000 0.884 489 R HN 0.282 nan 8.270 nan 0.000 0.447 490 V N 1.155 121.104 119.914 0.058 0.000 2.358 490 V HA -0.242 3.869 4.120 -0.016 0.000 0.246 490 V C 1.764 177.908 176.094 0.083 0.000 1.047 490 V CA 1.927 64.260 62.300 0.054 0.000 1.035 490 V CB -0.575 31.247 31.823 -0.001 0.000 0.658 490 V HN 0.391 nan 8.190 nan 0.000 0.452 491 N N -0.734 118.016 118.700 0.085 0.000 2.270 491 N HA -0.152 4.578 4.740 -0.016 0.000 0.181 491 N C 1.704 177.303 175.510 0.148 0.000 1.016 491 N CA 0.845 53.951 53.050 0.094 0.000 0.870 491 N CB -0.141 38.388 38.487 0.069 0.000 0.979 491 N HN 0.419 nan 8.380 nan 0.000 0.431 492 F N 1.559 121.530 119.950 0.034 0.000 2.091 492 F HA -0.167 4.351 4.527 -0.016 0.000 0.299 492 F C 2.134 177.980 175.800 0.078 0.000 1.103 492 F CA 1.541 59.569 58.000 0.047 0.000 1.228 492 F CB -0.711 38.311 39.000 0.038 0.000 0.984 492 F HN 0.058 nan 8.300 nan 0.000 0.477 493 A N 0.435 123.295 122.820 0.067 0.000 1.933 493 A HA -0.203 4.107 4.320 -0.016 0.000 0.218 493 A C 2.233 179.882 177.584 0.110 0.000 1.175 493 A CA 1.927 53.985 52.037 0.035 0.000 0.628 493 A CB -0.678 18.403 19.000 0.135 0.000 0.814 493 A HN 0.441 nan 8.150 nan 0.000 0.444 494 M N -0.101 119.587 119.600 0.147 0.000 2.175 494 M HA -0.094 4.376 4.480 -0.016 0.000 0.264 494 M C 1.569 177.966 176.300 0.161 0.000 1.063 494 M CA 1.107 56.571 55.300 0.274 0.000 1.119 494 M CB -1.403 31.289 32.600 0.152 0.000 1.377 494 M HN 0.404 nan 8.290 nan 0.000 0.415 495 N N 0.584 119.287 118.700 0.005 0.000 2.106 495 N HA -0.079 4.651 4.740 -0.016 0.000 0.188 495 N C 1.947 177.335 175.510 -0.204 0.000 1.029 495 N CA 1.063 54.067 53.050 -0.077 0.000 0.848 495 N CB -0.602 37.852 38.487 -0.056 0.000 1.007 495 N HN 0.136 nan 8.380 nan 0.000 0.423 496 V N 1.068 120.795 119.914 -0.310 0.000 2.282 496 V HA -0.209 3.901 4.120 -0.016 0.000 0.249 496 V C 2.423 178.223 176.094 -0.490 0.000 1.057 496 V CA 2.174 64.256 62.300 -0.364 0.000 1.032 496 V CB -1.284 30.329 31.823 -0.349 0.000 0.645 496 V HN 0.373 nan 8.190 nan 0.000 0.447 497 G N -0.696 107.797 108.800 -0.511 0.000 2.418 497 G HA2 -0.246 3.704 3.960 -0.016 0.000 0.217 497 G HA3 -0.246 3.704 3.960 -0.016 0.000 0.217 497 G C 1.676 175.881 174.900 -1.159 0.000 1.158 497 G CA 0.953 45.353 45.100 -1.166 0.000 0.771 497 G HN 0.470 nan 8.290 nan 0.000 0.545 498 K N 0.505 120.509 120.400 -0.659 0.000 2.002 498 K HA 0.094 4.404 4.320 -0.016 0.000 0.209 498 K C 2.963 179.361 176.600 -0.337 0.000 1.048 498 K CA 1.138 57.214 56.287 -0.352 0.000 0.930 498 K CB -0.288 32.147 32.500 -0.107 0.000 0.714 498 K HN 0.235 nan 8.250 nan 0.000 0.438 499 A N 1.350 123.980 122.820 -0.316 0.000 1.908 499 A HA -0.177 4.133 4.320 -0.016 0.000 0.218 499 A C 1.924 179.298 177.584 -0.350 0.000 1.181 499 A CA 1.478 53.357 52.037 -0.264 0.000 0.627 499 A CB -0.381 18.496 19.000 -0.206 0.000 0.818 499 A HN 0.214 nan 8.150 nan 0.000 0.445 500 R N -1.551 118.598 120.500 -0.584 0.000 2.299 500 R HA 0.174 4.504 4.340 -0.016 0.000 0.197 500 R C 1.141 177.001 176.300 -0.734 0.000 0.971 500 R CA 0.527 56.165 56.100 -0.769 0.000 1.030 500 R CB -0.111 29.392 30.300 -1.328 0.000 0.932 500 R HN 0.730 nan 8.270 nan 0.000 0.477 501 G N 0.673 109.123 108.800 -0.584 0.000 2.149 501 G HA2 -0.234 3.716 3.960 -0.016 0.000 0.235 501 G HA3 -0.234 3.716 3.960 -0.016 0.000 0.235 501 G C 0.326 175.127 174.900 -0.166 0.000 1.018 501 G CA -0.170 44.746 45.100 -0.307 0.000 0.728 501 G HN 0.233 nan 8.290 nan 0.000 0.508 502 F N -0.318 119.376 119.950 -0.427 0.000 2.335 502 F HA 0.396 4.914 4.527 -0.015 0.000 0.296 502 F C 1.396 177.080 175.800 -0.194 0.000 1.091 502 F CA 0.384 58.162 58.000 -0.371 0.000 1.399 502 F CB -0.502 38.196 39.000 -0.503 0.000 1.067 502 F HN 0.400 nan 8.300 nan 0.000 0.520 503 F N -1.127 118.874 119.950 0.085 0.000 2.831 503 F HA 0.603 5.120 4.527 -0.016 0.000 0.318 503 F C -0.872 174.924 175.800 -0.006 0.000 1.174 503 F CA -2.355 55.662 58.000 0.029 0.000 0.918 503 F CB 1.116 40.129 39.000 0.021 0.000 1.364 503 F HN -0.225 nan 8.300 nan 0.000 0.475 504 K N 0.254 120.837 120.400 0.304 0.000 2.443 504 K HA 0.471 4.782 4.320 -0.016 0.000 0.251 504 K C -1.203 175.496 176.600 0.166 0.000 0.972 504 K CA -1.222 55.169 56.287 0.174 0.000 0.833 504 K CB 2.494 35.043 32.500 0.082 0.000 1.317 504 K HN 0.809 nan 8.250 nan 0.000 0.441 505 K N 0.478 120.944 120.400 0.110 0.000 2.511 505 K HA -0.074 4.237 4.320 -0.016 0.000 0.277 505 K C 0.613 177.234 176.600 0.035 0.000 1.025 505 K CA 1.893 58.218 56.287 0.063 0.000 1.112 505 K CB -0.573 31.952 32.500 0.040 0.000 0.859 505 K HN 0.901 nan 8.250 nan 0.000 0.485 506 G N 3.116 111.922 108.800 0.009 0.000 2.284 506 G HA2 -0.214 3.736 3.960 -0.016 0.000 0.216 506 G HA3 -0.214 3.736 3.960 -0.016 0.000 0.216 506 G C -0.360 174.529 174.900 -0.019 0.000 1.009 506 G CA 0.072 45.169 45.100 -0.005 0.000 0.625 506 G HN 0.725 nan 8.290 nan 0.000 0.501 507 D N 0.740 121.131 120.400 -0.014 0.000 2.378 507 D HA 0.430 5.060 4.640 -0.016 0.000 0.238 507 D C 1.041 177.277 176.300 -0.107 0.000 1.180 507 D CA 0.686 54.664 54.000 -0.037 0.000 0.895 507 D CB 1.515 42.321 40.800 0.010 0.000 1.192 507 D HN 1.018 nan 8.370 nan 0.000 0.438 508 V N -0.863 118.985 119.914 -0.110 0.000 2.481 508 V HA 0.702 4.813 4.120 -0.016 0.000 0.286 508 V C 0.110 176.083 176.094 -0.202 0.000 1.042 508 V CA -0.777 61.440 62.300 -0.139 0.000 0.928 508 V CB 1.209 32.976 31.823 -0.093 0.000 0.986 508 V HN 0.357 nan 8.190 nan 0.000 0.462 509 V N 2.519 122.286 119.914 -0.245 0.000 3.001 509 V HA 0.706 4.816 4.120 -0.016 0.000 0.314 509 V C -0.399 175.592 176.094 -0.172 0.000 1.099 509 V CA -0.955 61.183 62.300 -0.271 0.000 0.989 509 V CB 2.019 33.560 31.823 -0.471 0.000 1.040 509 V HN 0.884 nan 8.190 nan 0.000 0.434 510 I N 1.973 122.460 120.570 -0.138 0.000 2.412 510 I HA 0.634 4.794 4.170 -0.016 0.000 0.296 510 I C -0.866 175.208 176.117 -0.071 0.000 0.987 510 I CA -0.939 60.305 61.300 -0.094 0.000 1.180 510 I CB 2.019 39.966 38.000 -0.088 0.000 1.340 510 I HN 0.446 nan 8.210 nan 0.000 0.455 511 V N 7.158 127.042 119.914 -0.051 0.000 2.531 511 V HA 0.435 4.545 4.120 -0.016 0.000 0.301 511 V C -0.223 175.865 176.094 -0.010 0.000 1.034 511 V CA -0.546 61.736 62.300 -0.030 0.000 0.865 511 V CB 2.042 33.844 31.823 -0.035 0.000 0.995 511 V HN 0.484 nan 8.190 nan 0.000 0.424 512 L N 5.219 126.444 121.223 0.004 0.000 2.296 512 L HA 0.816 5.147 4.340 -0.016 0.000 0.286 512 L C 0.296 177.183 176.870 0.028 0.000 1.023 512 L CA -0.049 54.804 54.840 0.021 0.000 0.812 512 L CB 2.086 44.160 42.059 0.025 0.000 1.223 512 L HN 0.907 nan 8.230 nan 0.000 0.421 513 T N -0.447 114.135 114.554 0.047 0.000 2.812 513 T HA 0.782 5.122 4.350 -0.016 0.000 0.294 513 T C -0.196 174.585 174.700 0.135 0.000 1.159 513 T CA -0.618 61.519 62.100 0.061 0.000 1.008 513 T CB 1.972 70.845 68.868 0.008 0.000 1.289 513 T HN 0.573 nan 8.240 nan 0.000 0.514 514 G N -0.863 108.052 108.800 0.192 0.000 2.932 514 G HA2 0.538 4.488 3.960 -0.016 0.000 0.283 514 G HA3 0.538 4.488 3.960 -0.016 0.000 0.283 514 G C 0.288 175.418 174.900 0.382 0.000 1.336 514 G CA -0.756 44.502 45.100 0.263 0.000 1.056 514 G HN 0.966 nan 8.290 nan 0.000 0.522 515 W N -0.391 121.077 121.300 0.279 0.000 3.114 515 W HA 0.316 4.966 4.660 -0.016 0.000 0.279 515 W C 0.301 176.833 176.519 0.022 0.000 1.277 515 W CA -0.261 57.201 57.345 0.196 0.000 1.630 515 W CB -0.200 29.308 29.460 0.080 0.000 1.087 515 W HN 0.596 nan 8.180 nan 0.000 0.637 516 R N -0.129 119.951 120.500 -0.701 0.000 2.752 516 R HA 0.608 4.939 4.340 -0.016 0.000 0.271 516 R C -3.186 172.525 176.300 -0.982 0.000 1.026 516 R CA -1.777 53.621 56.100 -1.171 0.000 0.901 516 R CB 0.372 29.887 30.300 -1.308 0.000 1.243 516 R HN -0.402 nan 8.270 nan 0.000 0.463 517 P HA 0.340 nan 4.420 nan 0.000 0.274 517 P C -0.128 177.086 177.300 -0.143 0.000 1.256 517 P CA 0.634 63.462 63.100 -0.452 0.000 0.795 517 P CB 0.551 31.912 31.700 -0.564 0.000 1.038 518 G N -0.495 108.326 108.800 0.035 0.000 2.746 518 G HA2 -0.091 3.860 3.960 -0.016 0.000 0.685 518 G HA3 -0.091 3.860 3.960 -0.016 0.000 0.685 518 G C -0.447 174.504 174.900 0.086 0.000 1.350 518 G CA -0.659 44.495 45.100 0.090 0.000 0.837 518 G HN 0.538 nan 8.290 nan 0.000 0.564 519 S N -0.143 115.517 115.700 -0.067 0.000 2.592 519 S HA 0.589 5.050 4.470 -0.016 0.000 0.271 519 S C 1.421 175.662 174.600 -0.598 0.000 1.326 519 S CA 1.478 59.551 58.200 -0.213 0.000 1.024 519 S CB 1.126 64.226 63.200 -0.167 0.000 0.921 519 S HN 2.595 nan 8.310 nan 0.000 0.527 520 G N 1.116 109.604 108.800 -0.520 0.000 2.159 520 G HA2 -0.216 3.735 3.960 -0.016 0.000 0.227 520 G HA3 -0.216 3.735 3.960 -0.016 0.000 0.227 520 G C 0.185 174.671 174.900 -0.690 0.000 0.986 520 G CA -0.102 44.622 45.100 -0.627 0.000 0.651 520 G HN 0.649 nan 8.290 nan 0.000 0.523 521 F N 1.485 121.381 119.950 -0.090 0.000 2.668 521 F HA 0.311 4.829 4.527 -0.015 0.000 0.301 521 F C 1.326 177.138 175.800 0.020 0.000 1.106 521 F CA -0.085 57.834 58.000 -0.136 0.000 1.289 521 F CB 0.749 39.292 39.000 -0.761 0.000 1.006 521 F HN 0.002 nan 8.300 nan 0.000 0.535 522 T N 2.927 117.566 114.554 0.143 0.000 2.871 522 T HA -0.042 4.299 4.350 -0.016 0.000 0.296 522 T C 1.042 175.876 174.700 0.224 0.000 0.998 522 T CA 0.506 62.700 62.100 0.156 0.000 1.162 522 T CB 0.098 69.012 68.868 0.076 0.000 0.947 522 T HN 0.529 nan 8.240 nan 0.000 0.536 523 N N 0.749 119.598 118.700 0.247 0.000 1.899 523 N HA -0.026 4.705 4.740 -0.016 0.000 0.223 523 N C -0.820 174.789 175.510 0.165 0.000 1.411 523 N CA -0.391 52.800 53.050 0.235 0.000 0.737 523 N CB 0.892 39.593 38.487 0.357 0.000 1.100 523 N HN 0.411 nan 8.380 nan 0.000 0.527 524 T N 2.070 116.710 114.554 0.144 0.000 2.847 524 T HA 0.404 4.745 4.350 -0.016 0.000 0.291 524 T C -0.904 173.833 174.700 0.063 0.000 0.998 524 T CA -0.453 61.709 62.100 0.104 0.000 0.967 524 T CB 1.726 70.666 68.868 0.121 0.000 0.954 524 T HN 0.096 nan 8.240 nan 0.000 0.441 525 M N 4.161 123.786 119.600 0.042 0.000 2.181 525 M HA 0.494 4.964 4.480 -0.016 0.000 0.323 525 M C -1.108 175.195 176.300 0.005 0.000 1.004 525 M CA -0.451 54.860 55.300 0.018 0.000 0.941 525 M CB 1.100 33.708 32.600 0.014 0.000 1.579 525 M HN 0.560 nan 8.290 nan 0.000 0.427 526 R N 2.743 123.238 120.500 -0.008 0.000 2.637 526 R HA 0.719 5.050 4.340 -0.016 0.000 0.291 526 R C -1.132 175.146 176.300 -0.037 0.000 0.963 526 R CA -0.871 55.217 56.100 -0.019 0.000 0.901 526 R CB 2.489 32.777 30.300 -0.020 0.000 1.160 526 R HN 0.489 nan 8.270 nan 0.000 0.457 527 V N 3.503 123.393 119.914 -0.040 0.000 2.347 527 V HA 0.371 4.481 4.120 -0.016 0.000 0.280 527 V C -0.233 175.825 176.094 -0.060 0.000 1.021 527 V CA -0.606 61.660 62.300 -0.056 0.000 0.847 527 V CB 1.421 33.215 31.823 -0.048 0.000 0.990 527 V HN 0.438 nan 8.190 nan 0.000 0.444 528 V N 6.976 126.841 119.914 -0.082 0.000 2.823 528 V HA 0.542 4.652 4.120 -0.016 0.000 0.312 528 V C -2.491 173.539 176.094 -0.106 0.000 1.072 528 V CA -2.092 60.158 62.300 -0.082 0.000 0.937 528 V CB 2.636 34.411 31.823 -0.081 0.000 1.013 528 V HN 0.685 nan 8.190 nan 0.000 0.430 529 P HA 0.277 nan 4.420 nan 0.000 0.278 529 P C -0.573 176.661 177.300 -0.109 0.000 1.238 529 P CA -0.338 62.708 63.100 -0.091 0.000 0.794 529 P CB 0.772 32.439 31.700 -0.055 0.000 0.955 530 V N 5.297 125.128 119.914 -0.138 0.000 2.485 530 V HA 0.097 4.208 4.120 -0.016 0.000 0.287 530 V C -1.381 174.698 176.094 -0.026 0.000 1.022 530 V CA -0.834 61.396 62.300 -0.116 0.000 1.067 530 V CB -0.104 31.654 31.823 -0.108 0.000 0.967 530 V HN 0.649 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 63.104 63.100 0.007 0.000 0.800 531 P CB 0.000 31.705 31.700 0.008 0.000 0.726