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 3c2u_1_C DATA FIRST_RESID 1 DATA SEQUENCE MNIQNPVLKG FNPDPSIVRA GDDYYIATST FEWFPGVQIH HSKDLVHWHL DATA SEQUENCE VAHPLSTTEF LDMKGNPDSG GIWAPDLSYA DGKFWLIYTD VKVVDGMWKD DATA SEQUENCE CHNYLTTAED IKGPWSKPIL LNGAGFDASL FHDPSGKKYL VNMYWDQRVY DATA SEQUENCE HHNFYGIALQ EYSVAEEKLI GKPEIIYKGT DIAYTEGPHL YYINDMYYLM DATA SEQUENCE TAEGGTTYQH SETIARSKTI HGPYEIQPDY PLLSAWKEVH NPLQKCGHAS DATA SEQUENCE LVETQNGQWY LAHLTGRPLP APAGFPSRER EQHAFCPLGR ETAIQKIEWQ DATA SEQUENCE DGWPVVVGGQ QGSLEVEAPD LPQQEWAPTY EERDDFDKDT LNINFQTLRI DATA SEQUENCE PFSEHLGSLT ARPGFLRLYG RESLQSKFTQ AHIARRWQSF NFDAGTSVEF DATA SEQUENCE SPNSFQQMAG LTCYYNTENW SSIHVTWNEE KGRIIDLVTA DNGTFSMPLA DATA SEQUENCE GAEIPIPDEV KTVHFKVSVR GRIYQYAYSF DGETFHTLPI ELPSWKLSDD DATA SEQUENCE YVRGGGFFTG AFVGINAIDI TGTALPADFD YFTYKEL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.276 176.300 -0.040 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 2 N N 2.866 121.550 118.700 -0.025 0.000 2.381 2 N HA 0.508 5.248 4.740 0.000 0.000 0.254 2 N C -0.645 174.839 175.510 -0.043 0.000 1.264 2 N CA -0.114 52.924 53.050 -0.020 0.000 0.942 2 N CB 0.801 39.295 38.487 0.012 0.000 1.190 2 N HN 0.666 nan 8.380 nan 0.000 0.495 3 I N 1.644 122.199 120.570 -0.024 0.000 2.668 3 I HA -0.097 4.073 4.170 0.000 0.000 0.285 3 I C 0.454 176.576 176.117 0.008 0.000 1.168 3 I CA 0.554 61.846 61.300 -0.014 0.000 1.424 3 I CB 0.230 38.242 38.000 0.021 0.000 1.377 3 I HN 0.050 nan 8.210 nan 0.000 0.560 4 Q N 6.107 125.908 119.800 0.002 0.000 2.381 4 Q HA 0.362 4.702 4.340 0.000 0.000 0.263 4 Q C -0.845 175.167 176.000 0.019 0.000 1.030 4 Q CA -0.664 55.149 55.803 0.018 0.000 0.772 4 Q CB 1.532 30.280 28.738 0.017 0.000 1.232 4 Q HN 0.517 nan 8.270 nan 0.000 0.476 5 N N 2.807 121.523 118.700 0.026 0.000 2.503 5 N HA 0.348 5.088 4.740 0.000 0.000 0.267 5 N C -2.321 173.205 175.510 0.027 0.000 1.214 5 N CA -1.232 51.824 53.050 0.009 0.000 0.959 5 N CB 0.493 38.993 38.487 0.022 0.000 1.142 5 N HN 0.168 nan 8.380 nan 0.000 0.455 6 P HA 0.028 nan 4.420 nan 0.000 0.275 6 P C 1.128 178.372 177.300 -0.095 0.000 1.228 6 P CA -0.408 62.652 63.100 -0.067 0.000 0.786 6 P CB 0.668 32.328 31.700 -0.067 0.000 0.927 7 V N 0.829 120.639 119.914 -0.174 0.000 2.719 7 V HA 0.050 4.170 4.120 0.000 0.000 0.252 7 V C 0.613 176.521 176.094 -0.309 0.000 1.065 7 V CA 1.119 63.296 62.300 -0.205 0.000 1.086 7 V CB -0.955 30.686 31.823 -0.303 0.000 0.700 7 V HN 0.251 nan 8.190 nan 0.000 0.467 8 L N 1.839 122.824 121.223 -0.397 0.000 2.318 8 L HA 0.530 4.870 4.340 0.000 0.000 0.277 8 L C -0.104 176.613 176.870 -0.255 0.000 1.008 8 L CA -0.350 54.229 54.840 -0.434 0.000 0.846 8 L CB 1.326 42.984 42.059 -0.668 0.000 1.220 8 L HN 0.093 nan 8.230 nan 0.000 0.423 9 K N 1.774 122.072 120.400 -0.170 0.000 2.098 9 K HA 0.670 4.990 4.320 0.000 0.000 0.257 9 K C 0.689 177.215 176.600 -0.124 0.000 0.999 9 K CA -0.008 56.211 56.287 -0.114 0.000 0.924 9 K CB 1.487 33.944 32.500 -0.071 0.000 1.028 9 K HN 0.721 nan 8.250 nan 0.000 0.466 10 G N 1.534 110.275 108.800 -0.098 0.000 2.682 10 G HA2 -0.333 3.627 3.960 0.000 0.000 0.256 10 G HA3 -0.333 3.627 3.960 0.000 0.000 0.256 10 G C -0.488 174.394 174.900 -0.030 0.000 1.333 10 G CA -0.117 44.936 45.100 -0.078 0.000 0.904 10 G HN 0.614 nan 8.290 nan 0.000 0.569 11 F N 2.443 122.279 119.950 -0.189 0.000 2.495 11 F HA 0.427 4.954 4.527 0.000 0.000 0.370 11 F C 0.543 176.300 175.800 -0.071 0.000 1.117 11 F CA -0.319 57.612 58.000 -0.115 0.000 1.060 11 F CB -0.315 38.594 39.000 -0.152 0.000 1.065 11 F HN 0.357 nan 8.300 nan 0.000 0.571 12 N N 7.175 125.772 118.700 -0.172 0.000 2.805 12 N HA 0.192 4.932 4.740 0.000 0.000 0.216 12 N C -3.050 172.385 175.510 -0.126 0.000 1.447 12 N CA -0.655 52.232 53.050 -0.271 0.000 0.785 12 N CB 1.550 39.886 38.487 -0.252 0.000 1.458 12 N HN 0.286 nan 8.380 nan 0.000 0.547 13 P HA 0.366 nan 4.420 nan 0.000 0.284 13 P C -0.627 176.664 177.300 -0.015 0.000 1.287 13 P CA -0.004 63.120 63.100 0.040 0.000 0.824 13 P CB 0.810 32.610 31.700 0.167 0.000 1.180 14 D N -2.146 118.229 120.400 -0.042 0.000 2.697 14 D HA -0.108 4.532 4.640 0.000 0.000 0.238 14 D C -2.055 174.271 176.300 0.044 0.000 1.152 14 D CA 0.447 54.349 54.000 -0.164 0.000 0.666 14 D CB -1.551 39.032 40.800 -0.362 0.000 1.037 14 D HN 0.334 nan 8.370 nan 0.000 0.423 15 P HA 0.075 nan 4.420 nan 0.000 0.271 15 P C -0.229 177.181 177.300 0.184 0.000 1.226 15 P CA 0.037 63.184 63.100 0.079 0.000 0.765 15 P CB 1.406 33.103 31.700 -0.005 0.000 0.835 16 S N 4.312 120.110 115.700 0.163 0.000 2.520 16 S HA 0.414 4.884 4.470 0.000 0.000 0.324 16 S C -0.262 174.455 174.600 0.195 0.000 1.069 16 S CA -0.879 57.434 58.200 0.188 0.000 1.121 16 S CB -0.468 62.856 63.200 0.207 0.000 0.971 16 S HN 0.421 nan 8.310 nan 0.000 0.463 17 I N 5.464 126.161 120.570 0.212 0.000 2.440 17 I HA 0.697 4.867 4.170 0.000 0.000 0.294 17 I C -0.703 175.615 176.117 0.335 0.000 0.995 17 I CA -0.375 61.092 61.300 0.279 0.000 1.306 17 I CB 1.356 39.515 38.000 0.265 0.000 1.407 17 I HN 0.458 nan 8.210 nan 0.000 0.501 18 V N 7.696 127.856 119.914 0.410 0.000 2.971 18 V HA 0.532 4.653 4.120 0.000 0.000 0.309 18 V C -0.980 175.333 176.094 0.364 0.000 1.130 18 V CA -0.698 61.840 62.300 0.398 0.000 0.964 18 V CB 2.251 34.344 31.823 0.449 0.000 1.029 18 V HN 0.841 nan 8.190 nan 0.000 0.427 19 R N 4.317 124.930 120.500 0.189 0.000 2.393 19 R HA 0.824 5.164 4.340 0.000 0.000 0.310 19 R C -0.691 175.559 176.300 -0.084 0.000 0.968 19 R CA -0.052 55.977 56.100 -0.119 0.000 0.867 19 R CB 1.637 31.761 30.300 -0.293 0.000 1.124 19 R HN 0.910 nan 8.270 nan 0.000 0.450 20 A N 3.882 126.600 122.820 -0.170 0.000 2.360 20 A HA 0.584 4.904 4.320 0.000 0.000 0.309 20 A C 0.587 177.979 177.584 -0.321 0.000 1.311 20 A CA 0.069 51.854 52.037 -0.420 0.000 0.805 20 A CB 0.777 19.305 19.000 -0.787 0.000 1.144 20 A HN 1.095 nan 8.150 nan 0.000 0.486 21 G N 2.216 110.865 108.800 -0.253 0.000 2.596 21 G HA2 -0.325 3.635 3.960 0.000 0.000 0.304 21 G HA3 -0.325 3.635 3.960 0.000 0.000 0.304 21 G C 0.428 175.208 174.900 -0.199 0.000 1.189 21 G CA 0.773 45.770 45.100 -0.171 0.000 0.986 21 G HN 0.591 nan 8.290 nan 0.000 0.548 22 D N 2.183 122.498 120.400 -0.141 0.000 2.339 22 D HA 0.202 4.842 4.640 0.000 0.000 0.217 22 D C 0.173 176.380 176.300 -0.153 0.000 1.050 22 D CA 0.428 54.355 54.000 -0.122 0.000 0.856 22 D CB 0.116 40.903 40.800 -0.022 0.000 0.922 22 D HN 0.409 nan 8.370 nan 0.000 0.518 23 D N 0.270 120.560 120.400 -0.183 0.000 2.168 23 D HA 0.195 4.835 4.640 0.000 0.000 0.246 23 D C -0.353 175.711 176.300 -0.392 0.000 1.050 23 D CA -0.230 53.688 54.000 -0.137 0.000 0.857 23 D CB 1.297 42.136 40.800 0.066 0.000 1.169 23 D HN -0.014 nan 8.370 nan 0.000 0.453 24 Y N 0.886 121.012 120.300 -0.290 0.000 2.429 24 Y HA 0.396 4.946 4.550 0.000 0.000 0.342 24 Y C -0.440 175.301 175.900 -0.265 0.000 1.004 24 Y CA -0.774 57.244 58.100 -0.137 0.000 1.075 24 Y CB 1.353 39.762 38.460 -0.085 0.000 1.214 24 Y HN 0.252 nan 8.280 nan 0.000 0.455 25 Y N 2.281 122.877 120.300 0.492 0.000 2.512 25 Y HA 0.687 5.237 4.550 0.000 0.000 0.348 25 Y C -0.690 175.449 175.900 0.399 0.000 0.990 25 Y CA -1.190 57.177 58.100 0.445 0.000 1.033 25 Y CB 1.919 40.541 38.460 0.270 0.000 1.259 25 Y HN 0.335 nan 8.280 nan 0.000 0.461 26 I N 2.263 123.102 120.570 0.449 0.000 2.466 26 I HA 0.634 4.804 4.170 0.000 0.000 0.289 26 I C -0.638 175.565 176.117 0.143 0.000 1.026 26 I CA -0.932 60.481 61.300 0.188 0.000 1.078 26 I CB 1.754 39.680 38.000 -0.123 0.000 1.249 26 I HN 0.723 nan 8.210 nan 0.000 0.429 27 A N 4.505 127.390 122.820 0.109 0.000 2.290 27 A HA 0.800 5.121 4.320 0.000 0.000 0.310 27 A C 0.033 177.617 177.584 0.000 0.000 1.202 27 A CA -0.320 51.733 52.037 0.028 0.000 0.837 27 A CB 0.608 19.630 19.000 0.035 0.000 1.139 27 A HN 0.718 nan 8.150 nan 0.000 0.509 28 T N -0.434 114.085 114.554 -0.058 0.000 2.924 28 T HA 0.694 5.044 4.350 0.000 0.000 0.291 28 T C 0.117 174.745 174.700 -0.120 0.000 1.045 28 T CA -0.221 61.827 62.100 -0.086 0.000 1.015 28 T CB 1.192 69.979 68.868 -0.136 0.000 1.103 28 T HN 1.013 nan 8.240 nan 0.000 0.496 29 S N 0.589 116.226 115.700 -0.104 0.000 2.580 29 S HA 0.436 4.906 4.470 0.000 0.000 0.274 29 S C 1.019 175.568 174.600 -0.084 0.000 1.329 29 S CA -0.108 58.001 58.200 -0.151 0.000 1.036 29 S CB 0.695 63.758 63.200 -0.228 0.000 0.919 29 S HN 1.077 nan 8.310 nan 0.000 0.515 30 T N -2.048 112.476 114.554 -0.051 0.000 2.986 30 T HA 0.344 4.695 4.350 0.000 0.000 0.264 30 T C 0.465 175.549 174.700 0.640 0.000 0.964 30 T CA -0.215 62.067 62.100 0.303 0.000 0.895 30 T CB -0.815 68.138 68.868 0.143 0.000 1.163 30 T HN 0.567 nan 8.240 nan 0.000 0.517 31 F N 2.570 122.763 119.950 0.405 0.000 2.192 31 F HA -0.330 4.197 4.527 0.000 0.000 0.317 31 F C 1.772 177.719 175.800 0.245 0.000 1.454 31 F CA 1.766 59.988 58.000 0.371 0.000 0.932 31 F CB -1.154 38.069 39.000 0.373 0.000 4.108 31 F HN 0.297 nan 8.300 nan 0.000 0.138 32 E N 0.589 120.974 120.200 0.307 0.000 2.502 32 E HA -0.029 4.321 4.350 0.000 0.000 0.194 32 E C -0.033 176.520 176.600 -0.078 0.000 1.062 32 E CA 0.574 56.983 56.400 0.017 0.000 0.867 32 E CB -0.335 29.253 29.700 -0.187 0.000 0.888 32 E HN 0.505 nan 8.360 nan 0.000 0.510 33 W N 0.952 122.343 121.300 0.151 0.000 2.272 33 W HA 0.417 5.077 4.660 0.000 0.000 0.318 33 W C -0.280 176.294 176.519 0.092 0.000 1.255 33 W CA -0.685 56.713 57.345 0.089 0.000 1.200 33 W CB 0.515 30.069 29.460 0.156 0.000 1.170 33 W HN -0.123 nan 8.180 nan 0.000 0.549 34 F N 5.750 125.802 119.950 0.169 0.000 2.540 34 F HA 0.516 5.044 4.527 0.000 0.000 0.317 34 F C -1.926 173.849 175.800 -0.043 0.000 1.104 34 F CA -2.895 55.120 58.000 0.025 0.000 0.913 34 F CB 1.560 40.551 39.000 -0.015 0.000 1.170 34 F HN 0.059 nan 8.300 nan 0.000 0.450 35 P HA 0.243 nan 4.420 nan 0.000 0.274 35 P C -0.574 176.334 177.300 -0.653 0.000 1.237 35 P CA -0.195 62.227 63.100 -1.130 0.000 0.793 35 P CB 0.981 32.244 31.700 -0.728 0.000 0.977 36 G N -0.080 108.303 108.800 -0.695 0.000 2.448 36 G HA2 0.456 4.416 3.960 0.000 0.000 0.285 36 G HA3 0.456 4.416 3.960 0.000 0.000 0.285 36 G C -0.598 174.097 174.900 -0.341 0.000 1.176 36 G CA -0.711 44.154 45.100 -0.391 0.000 0.852 36 G HN 0.427 nan 8.290 nan 0.000 0.530 37 V N 0.563 120.336 119.914 -0.236 0.000 3.677 37 V HA -0.189 3.931 4.120 0.000 0.000 0.479 37 V C 0.272 176.208 176.094 -0.264 0.000 0.682 37 V CA 0.360 62.511 62.300 -0.248 0.000 1.977 37 V CB -1.313 30.304 31.823 -0.344 0.000 2.402 37 V HN 0.940 nan 8.190 nan 0.000 0.501 38 Q N 4.426 124.084 119.800 -0.236 0.000 2.314 38 Q HA 0.606 4.946 4.340 0.000 0.000 0.258 38 Q C -0.123 175.664 176.000 -0.354 0.000 0.954 38 Q CA -0.087 55.454 55.803 -0.438 0.000 0.890 38 Q CB 1.911 30.479 28.738 -0.284 0.000 1.210 38 Q HN 0.745 nan 8.270 nan 0.000 0.410 39 I N 2.572 122.859 120.570 -0.472 0.000 2.418 39 I HA 0.274 4.444 4.170 0.000 0.000 0.287 39 I C -0.694 175.280 176.117 -0.239 0.000 1.008 39 I CA -0.697 60.467 61.300 -0.227 0.000 1.104 39 I CB 1.313 39.192 38.000 -0.201 0.000 1.264 39 I HN 0.564 nan 8.210 nan 0.000 0.438 40 H N 3.742 122.815 119.070 0.005 0.000 2.533 40 H HA 0.496 5.052 4.556 0.000 0.000 0.343 40 H C -0.753 174.791 175.328 0.361 0.000 1.160 40 H CA -0.429 55.690 56.048 0.117 0.000 1.218 40 H CB 1.611 31.461 29.762 0.146 0.000 1.566 40 H HN 0.494 nan 8.280 nan 0.000 0.522 41 H N 0.655 119.862 119.070 0.229 0.000 2.690 41 H HA 0.616 5.172 4.556 0.000 0.000 0.368 41 H C -1.186 174.006 175.328 -0.226 0.000 1.150 41 H CA -0.554 55.438 56.048 -0.094 0.000 1.174 41 H CB 2.017 31.548 29.762 -0.385 0.000 1.684 41 H HN 0.574 nan 8.280 nan 0.000 0.538 42 S N 2.200 117.213 115.700 -1.144 0.000 2.565 42 S HA 0.292 4.762 4.470 0.000 0.000 0.269 42 S C -0.529 173.670 174.600 -0.669 0.000 1.153 42 S CA -0.749 56.828 58.200 -1.039 0.000 0.835 42 S CB 1.646 63.638 63.200 -2.012 0.000 1.122 42 S HN 0.805 nan 8.310 nan 0.000 0.462 43 K N 0.598 120.856 120.400 -0.237 0.000 2.402 43 K HA 0.197 4.518 4.320 0.000 0.000 0.204 43 K C -0.501 176.044 176.600 -0.093 0.000 1.056 43 K CA 0.287 56.551 56.287 -0.039 0.000 1.069 43 K CB 0.418 32.944 32.500 0.043 0.000 0.888 43 K HN 0.663 nan 8.250 nan 0.000 0.546 44 D N -0.765 119.455 120.400 -0.301 0.000 2.497 44 D HA 0.050 4.690 4.640 0.000 0.000 0.256 44 D C 0.753 176.773 176.300 -0.466 0.000 1.273 44 D CA -0.318 53.494 54.000 -0.315 0.000 0.812 44 D CB -0.097 40.592 40.800 -0.186 0.000 1.190 44 D HN 0.028 nan 8.370 nan 0.000 0.524 45 L N -0.736 120.102 121.223 -0.641 0.000 5.174 45 L HA -0.288 4.052 4.340 0.000 0.000 0.420 45 L C 0.992 177.798 176.870 -0.106 0.000 0.973 45 L CA 0.871 55.471 54.840 -0.400 0.000 1.381 45 L CB -1.669 40.087 42.059 -0.505 0.000 1.819 45 L HN 0.129 nan 8.230 nan 0.000 0.645 46 V N -1.827 117.909 119.914 -0.298 0.000 2.690 46 V HA 0.062 4.182 4.120 0.000 0.000 0.240 46 V C 0.821 176.695 176.094 -0.366 0.000 1.078 46 V CA 1.150 63.269 62.300 -0.301 0.000 1.102 46 V CB 0.034 31.577 31.823 -0.466 0.000 0.800 46 V HN 0.371 nan 8.190 nan 0.000 0.479 47 H N -1.773 117.189 119.070 -0.181 0.000 2.476 47 H HA 0.474 5.030 4.556 0.000 0.000 0.328 47 H C -1.361 173.922 175.328 -0.075 0.000 1.073 47 H CA -0.445 55.581 56.048 -0.037 0.000 1.229 47 H CB 0.674 30.343 29.762 -0.156 0.000 1.432 47 H HN 0.266 nan 8.280 nan 0.000 0.477 48 W N 1.656 123.181 121.300 0.376 0.000 2.864 48 W HA 0.404 5.064 4.660 0.000 0.000 0.343 48 W C -0.443 176.264 176.519 0.312 0.000 1.109 48 W CA -0.704 56.802 57.345 0.268 0.000 1.192 48 W CB 1.246 30.758 29.460 0.086 0.000 1.426 48 W HN 0.741 nan 8.180 nan 0.000 0.529 49 H N -0.158 118.993 119.070 0.136 0.000 2.894 49 H HA 0.642 5.198 4.556 0.000 0.000 0.367 49 H C -1.572 173.775 175.328 0.031 0.000 1.144 49 H CA -1.520 54.558 56.048 0.051 0.000 1.180 49 H CB 1.622 31.273 29.762 -0.185 0.000 1.758 49 H HN 0.384 nan 8.280 nan 0.000 0.541 50 L N 4.137 125.301 121.223 -0.099 0.000 2.361 50 L HA 0.141 4.481 4.340 0.000 0.000 0.278 50 L C 0.503 177.111 176.870 -0.438 0.000 1.113 50 L CA 0.186 54.716 54.840 -0.518 0.000 0.849 50 L CB 0.904 42.688 42.059 -0.459 0.000 1.155 50 L HN 0.803 nan 8.230 nan 0.000 0.452 51 V N 2.197 121.824 119.914 -0.478 0.000 3.539 51 V HA 0.823 4.943 4.120 0.000 0.000 0.262 51 V C 0.448 176.368 176.094 -0.289 0.000 1.381 51 V CA 0.511 62.577 62.300 -0.391 0.000 1.060 51 V CB -0.230 31.326 31.823 -0.445 0.000 0.842 51 V HN 0.949 nan 8.190 nan 0.000 0.445 52 A N -0.265 122.328 122.820 -0.379 0.000 2.608 52 A HA 0.840 5.161 4.320 0.000 0.000 0.292 52 A C -1.698 175.540 177.584 -0.577 0.000 1.066 52 A CA -0.522 51.324 52.037 -0.318 0.000 0.676 52 A CB 1.040 19.912 19.000 -0.213 0.000 1.277 52 A HN 0.593 nan 8.150 nan 0.000 0.413 53 H N 1.179 120.081 119.070 -0.279 0.000 3.036 53 H HA 0.396 4.953 4.556 0.000 0.000 0.295 53 H C -2.369 172.648 175.328 -0.519 0.000 1.124 53 H CA -1.342 54.476 56.048 -0.384 0.000 1.507 53 H CB 1.485 31.037 29.762 -0.351 0.000 1.591 53 H HN 0.369 nan 8.280 nan 0.000 0.510 54 P HA -0.093 nan 4.420 nan 0.000 0.220 54 P C -0.025 176.549 177.300 -1.210 0.000 1.148 54 P CA 0.993 63.428 63.100 -1.109 0.000 0.803 54 P CB 0.511 31.057 31.700 -1.924 0.000 0.782 55 L N 0.024 120.639 121.223 -1.014 0.000 2.389 55 L HA 0.185 4.525 4.340 0.000 0.000 0.265 55 L C 1.030 177.449 176.870 -0.752 0.000 1.167 55 L CA 0.003 54.230 54.840 -1.023 0.000 1.045 55 L CB -0.178 41.364 42.059 -0.862 0.000 1.351 55 L HN 0.015 nan 8.230 nan 0.000 0.419 56 S N -1.302 114.088 115.700 -0.516 0.000 2.539 56 S HA 0.122 4.592 4.470 0.000 0.000 0.221 56 S C 0.682 175.438 174.600 0.260 0.000 0.987 56 S CA 0.067 58.146 58.200 -0.201 0.000 0.929 56 S CB 0.302 63.423 63.200 -0.131 0.000 0.832 56 S HN 0.593 nan 8.310 nan 0.000 0.492 57 T N -1.617 113.213 114.554 0.460 0.000 2.865 57 T HA 0.478 4.828 4.350 0.000 0.000 0.294 57 T C 0.959 175.912 174.700 0.422 0.000 1.119 57 T CA 0.131 62.501 62.100 0.450 0.000 1.007 57 T CB 1.062 70.114 68.868 0.305 0.000 1.225 57 T HN 0.105 nan 8.240 nan 0.000 0.515 58 T N -2.089 112.583 114.554 0.196 0.000 3.007 58 T HA 0.001 4.351 4.350 0.000 0.000 0.270 58 T C 1.389 176.122 174.700 0.054 0.000 1.107 58 T CA 1.312 63.470 62.100 0.096 0.000 1.118 58 T CB -0.492 68.368 68.868 -0.014 0.000 0.889 58 T HN 0.762 nan 8.240 nan 0.000 0.506 59 E N -0.024 120.184 120.200 0.015 0.000 2.106 59 E HA -0.026 4.324 4.350 0.000 0.000 0.192 59 E C 1.331 177.826 176.600 -0.175 0.000 0.984 59 E CA 0.819 57.148 56.400 -0.120 0.000 0.806 59 E CB -0.188 29.378 29.700 -0.222 0.000 0.750 59 E HN 0.691 nan 8.360 nan 0.000 0.458 60 F N -0.113 119.832 119.950 -0.009 0.000 2.293 60 F HA 0.071 4.599 4.527 0.000 0.000 0.297 60 F C 0.626 176.376 175.800 -0.083 0.000 1.089 60 F CA 0.236 58.201 58.000 -0.058 0.000 1.377 60 F CB 0.476 39.377 39.000 -0.165 0.000 1.051 60 F HN 0.013 nan 8.300 nan 0.000 0.511 61 L N 0.392 121.724 121.223 0.181 0.000 2.753 61 L HA 0.316 4.657 4.340 0.000 0.000 0.259 61 L C -1.752 175.224 176.870 0.177 0.000 0.958 61 L CA -0.474 54.459 54.840 0.155 0.000 0.955 61 L CB 1.078 43.209 42.059 0.120 0.000 1.317 61 L HN -0.184 nan 8.230 nan 0.000 0.436 62 D N 5.395 125.843 120.400 0.079 0.000 2.464 62 D HA 0.391 5.031 4.640 0.000 0.000 0.243 62 D C 0.191 176.497 176.300 0.010 0.000 1.104 62 D CA -0.155 53.860 54.000 0.025 0.000 0.883 62 D CB 0.858 41.659 40.800 0.000 0.000 1.050 62 D HN 0.642 nan 8.370 nan 0.000 0.524 63 M N 2.372 121.964 119.600 -0.013 0.000 2.356 63 M HA 0.076 4.556 4.480 0.000 0.000 0.262 63 M C 0.590 176.802 176.300 -0.147 0.000 1.097 63 M CA -0.357 54.918 55.300 -0.041 0.000 0.991 63 M CB 0.241 32.848 32.600 0.011 0.000 1.450 63 M HN 0.155 nan 8.290 nan 0.000 0.495 64 K N 0.858 121.153 120.400 -0.175 0.000 2.451 64 K HA 0.254 4.574 4.320 0.000 0.000 0.280 64 K C 0.939 177.240 176.600 -0.500 0.000 1.020 64 K CA 0.906 56.994 56.287 -0.332 0.000 1.008 64 K CB 0.135 32.546 32.500 -0.148 0.000 0.917 64 K HN 0.326 nan 8.250 nan 0.000 0.478 65 G N 2.018 110.206 108.800 -1.020 0.000 2.205 65 G HA2 -0.296 3.664 3.960 0.000 0.000 0.261 65 G HA3 -0.296 3.664 3.960 0.000 0.000 0.261 65 G C -0.195 174.512 174.900 -0.321 0.000 0.980 65 G CA 0.208 44.810 45.100 -0.829 0.000 0.632 65 G HN 0.738 nan 8.290 nan 0.000 0.533 66 N N 2.405 120.965 118.700 -0.233 0.000 2.395 66 N HA 0.382 5.122 4.740 0.000 0.000 0.246 66 N C -1.780 173.690 175.510 -0.065 0.000 1.246 66 N CA -0.580 52.412 53.050 -0.097 0.000 0.879 66 N CB 0.712 39.170 38.487 -0.050 0.000 1.098 66 N HN 0.257 nan 8.380 nan 0.000 0.444 67 P HA 0.020 nan 4.420 nan 0.000 0.269 67 P C -0.797 176.537 177.300 0.058 0.000 1.215 67 P CA -0.107 63.014 63.100 0.036 0.000 0.780 67 P CB 0.505 32.245 31.700 0.066 0.000 0.898 68 D N 0.925 121.357 120.400 0.054 0.000 2.493 68 D HA -0.015 4.625 4.640 0.000 0.000 0.240 68 D C 0.817 177.184 176.300 0.112 0.000 1.142 68 D CA 0.923 54.958 54.000 0.058 0.000 0.872 68 D CB -0.202 40.631 40.800 0.054 0.000 1.173 68 D HN 0.302 nan 8.370 nan 0.000 0.467 69 S N -0.048 115.746 115.700 0.156 0.000 3.382 69 S HA -0.144 4.326 4.470 0.000 0.000 0.293 69 S C 0.920 175.949 174.600 0.714 0.000 1.262 69 S CA 0.773 59.149 58.200 0.294 0.000 0.969 69 S CB -1.080 62.083 63.200 -0.062 0.000 1.136 69 S HN 0.765 nan 8.310 nan 0.000 0.635 70 G N 0.092 109.192 108.800 0.500 0.000 2.504 70 G HA2 0.656 4.616 3.960 0.000 0.000 0.257 70 G HA3 0.656 4.616 3.960 0.000 0.000 0.257 70 G C 0.939 176.086 174.900 0.412 0.000 1.451 70 G CA 0.331 45.690 45.100 0.432 0.000 1.059 70 G HN 1.534 nan 8.290 nan 0.000 0.550 71 G N -0.933 107.960 108.800 0.156 0.000 2.527 71 G HA2 -0.211 3.749 3.960 0.000 0.000 0.268 71 G HA3 -0.211 3.749 3.960 0.000 0.000 0.268 71 G C 0.071 175.042 174.900 0.120 0.000 1.175 71 G CA 0.087 45.265 45.100 0.131 0.000 0.962 71 G HN 0.835 nan 8.290 nan 0.000 0.560 72 I N 1.306 121.910 120.570 0.057 0.000 2.421 72 I HA 0.292 4.462 4.170 0.000 0.000 0.291 72 I C 0.508 176.453 176.117 -0.286 0.000 1.089 72 I CA -0.441 60.835 61.300 -0.040 0.000 1.354 72 I CB -0.321 37.628 38.000 -0.085 0.000 1.413 72 I HN 0.433 nan 8.210 nan 0.000 0.513 73 W N 4.508 125.558 121.300 -0.416 0.000 2.048 73 W HA 0.544 5.204 4.660 0.000 0.000 0.572 73 W C 0.567 176.930 176.519 -0.260 0.000 1.941 73 W CA -0.924 56.145 57.345 -0.460 0.000 2.181 73 W CB -0.243 29.102 29.460 -0.191 0.000 2.444 73 W HN 0.481 nan 8.180 nan 0.000 0.765 74 A N 3.924 126.803 122.820 0.097 0.000 2.566 74 A HA 0.256 4.576 4.320 0.000 0.000 0.245 74 A C -2.032 175.651 177.584 0.165 0.000 1.056 74 A CA -0.433 51.637 52.037 0.056 0.000 0.757 74 A CB -1.197 17.857 19.000 0.090 0.000 0.979 74 A HN 0.190 nan 8.150 nan 0.000 0.508 75 P HA 0.484 nan 4.420 nan 0.000 0.285 75 P C -1.296 176.149 177.300 0.241 0.000 1.285 75 P CA -0.429 62.774 63.100 0.172 0.000 0.854 75 P CB 1.501 33.249 31.700 0.080 0.000 1.180 76 D N 0.234 120.786 120.400 0.253 0.000 2.542 76 D HA 0.433 5.073 4.640 0.000 0.000 0.252 76 D C -1.588 174.881 176.300 0.281 0.000 1.222 76 D CA -0.412 53.761 54.000 0.289 0.000 0.895 76 D CB 0.505 41.497 40.800 0.321 0.000 1.207 76 D HN 0.050 nan 8.370 nan 0.000 0.558 77 L N 3.811 125.203 121.223 0.281 0.000 2.305 77 L HA 0.726 5.066 4.340 0.000 0.000 0.284 77 L C -0.720 176.397 176.870 0.411 0.000 1.013 77 L CA -0.104 54.947 54.840 0.352 0.000 0.819 77 L CB 1.325 43.563 42.059 0.300 0.000 1.227 77 L HN 0.510 nan 8.230 nan 0.000 0.417 78 S N 3.513 119.517 115.700 0.506 0.000 2.704 78 S HA 0.713 5.183 4.470 0.000 0.000 0.296 78 S C -1.283 173.634 174.600 0.530 0.000 1.138 78 S CA -0.673 57.815 58.200 0.479 0.000 0.875 78 S CB 1.604 65.080 63.200 0.460 0.000 1.151 78 S HN 0.553 nan 8.310 nan 0.000 0.500 79 Y N -0.032 120.358 120.300 0.151 0.000 2.361 79 Y HA 0.667 5.217 4.550 0.001 0.000 0.328 79 Y C -0.833 174.949 175.900 -0.197 0.000 1.044 79 Y CA -0.068 58.005 58.100 -0.045 0.000 1.085 79 Y CB 1.304 39.634 38.460 -0.216 0.000 1.194 79 Y HN 1.290 nan 8.280 nan 0.000 0.438 80 A N 3.804 126.235 122.820 -0.648 0.000 2.594 80 A HA 0.553 4.873 4.320 0.000 0.000 0.296 80 A C -0.978 176.436 177.584 -0.283 0.000 1.061 80 A CA -0.370 51.339 52.037 -0.547 0.000 0.689 80 A CB 0.826 19.203 19.000 -1.038 0.000 1.280 80 A HN 0.756 nan 8.150 nan 0.000 0.406 81 D N 0.615 120.890 120.400 -0.208 0.000 2.723 81 D HA -0.161 4.479 4.640 0.000 0.000 0.236 81 D C 1.095 177.293 176.300 -0.171 0.000 1.138 81 D CA 2.894 56.846 54.000 -0.080 0.000 0.676 81 D CB -1.426 39.439 40.800 0.108 0.000 1.069 81 D HN 2.337 nan 8.370 nan 0.000 0.430 82 G N -0.159 108.443 108.800 -0.330 0.000 2.155 82 G HA2 -0.356 3.604 3.960 0.000 0.000 0.257 82 G HA3 -0.356 3.604 3.960 0.000 0.000 0.257 82 G C 0.241 174.904 174.900 -0.396 0.000 0.983 82 G CA 1.200 46.135 45.100 -0.275 0.000 0.676 82 G HN 0.835 nan 8.290 nan 0.000 0.528 83 K N -1.353 118.629 120.400 -0.696 0.000 2.533 83 K HA 0.743 5.063 4.320 0.000 0.000 0.272 83 K C -0.822 175.369 176.600 -0.681 0.000 0.985 83 K CA -1.408 54.525 56.287 -0.590 0.000 0.876 83 K CB 1.131 33.326 32.500 -0.509 0.000 1.452 83 K HN -0.023 nan 8.250 nan 0.000 0.439 84 F N 0.632 120.473 119.950 -0.183 0.000 2.399 84 F HA 0.361 4.888 4.527 0.000 0.000 0.342 84 F C -0.517 175.302 175.800 0.032 0.000 1.106 84 F CA 0.040 58.098 58.000 0.097 0.000 1.196 84 F CB 0.758 39.810 39.000 0.086 0.000 1.163 84 F HN 0.354 nan 8.300 nan 0.000 0.547 85 W N 4.999 126.541 121.300 0.403 0.000 2.600 85 W HA 0.596 5.256 4.660 -0.000 0.000 0.325 85 W C -1.455 175.315 176.519 0.420 0.000 1.034 85 W CA -0.808 56.763 57.345 0.376 0.000 1.226 85 W CB 1.344 30.986 29.460 0.303 0.000 1.379 85 W HN 0.128 nan 8.180 nan 0.000 0.466 86 L N 5.694 127.274 121.223 0.596 0.000 2.343 86 L HA 0.615 4.955 4.340 0.000 0.000 0.278 86 L C -1.066 176.021 176.870 0.362 0.000 0.996 86 L CA -0.855 54.217 54.840 0.386 0.000 0.831 86 L CB 0.587 42.713 42.059 0.112 0.000 1.232 86 L HN 0.224 nan 8.230 nan 0.000 0.413 87 I N 6.390 127.143 120.570 0.304 0.000 2.331 87 I HA 0.349 4.519 4.170 0.000 0.000 0.292 87 I C -0.413 175.877 176.117 0.290 0.000 0.998 87 I CA -0.414 61.027 61.300 0.235 0.000 1.267 87 I CB 0.720 38.825 38.000 0.176 0.000 1.386 87 I HN 0.709 nan 8.210 nan 0.000 0.476 88 Y N 2.820 123.213 120.300 0.155 0.000 2.609 88 Y HA 0.805 5.356 4.550 0.001 0.000 0.342 88 Y C -0.777 175.246 175.900 0.205 0.000 1.058 88 Y CA -1.066 57.113 58.100 0.132 0.000 1.055 88 Y CB 1.592 40.083 38.460 0.051 0.000 1.292 88 Y HN 0.390 nan 8.280 nan 0.000 0.476 89 T N 2.090 116.841 114.554 0.329 0.000 2.879 89 T HA 0.232 4.582 4.350 0.000 0.000 0.290 89 T C -1.896 172.930 174.700 0.209 0.000 0.993 89 T CA -0.581 61.643 62.100 0.206 0.000 0.975 89 T CB 1.231 70.189 68.868 0.151 0.000 0.981 89 T HN 0.684 nan 8.240 nan 0.000 0.439 90 D N 2.999 123.539 120.400 0.234 0.000 2.412 90 D HA 0.374 5.014 4.640 0.000 0.000 0.224 90 D C -0.484 175.793 176.300 -0.038 0.000 1.093 90 D CA -0.402 53.686 54.000 0.147 0.000 0.850 90 D CB 0.806 41.774 40.800 0.279 0.000 1.046 90 D HN 0.182 nan 8.370 nan 0.000 0.507 91 V N 5.967 125.736 119.914 -0.241 0.000 2.383 91 V HA 0.216 4.336 4.120 0.000 0.000 0.275 91 V C 1.238 177.187 176.094 -0.242 0.000 1.036 91 V CA -0.485 61.536 62.300 -0.465 0.000 0.889 91 V CB 1.512 32.628 31.823 -1.178 0.000 0.985 91 V HN 0.451 nan 8.190 nan 0.000 0.459 92 K N 2.999 123.276 120.400 -0.204 0.000 2.334 92 K HA 0.278 4.598 4.320 0.000 0.000 0.195 92 K C -0.002 176.541 176.600 -0.095 0.000 1.045 92 K CA 0.568 56.793 56.287 -0.103 0.000 1.004 92 K CB 0.908 33.370 32.500 -0.064 0.000 0.837 92 K HN 0.450 nan 8.250 nan 0.000 0.510 93 V N 1.389 121.213 119.914 -0.150 0.000 2.588 93 V HA 0.231 4.351 4.120 0.000 0.000 0.304 93 V C 0.344 176.386 176.094 -0.087 0.000 1.042 93 V CA -0.524 61.725 62.300 -0.086 0.000 0.877 93 V CB 2.341 34.113 31.823 -0.085 0.000 0.996 93 V HN -0.234 nan 8.190 nan 0.000 0.425 94 V N 2.561 122.500 119.914 0.041 0.000 3.337 94 V HA 0.249 4.369 4.120 0.000 0.000 0.307 94 V C -0.322 175.894 176.094 0.203 0.000 1.505 94 V CA -0.152 62.248 62.300 0.166 0.000 1.072 94 V CB 0.384 32.379 31.823 0.286 0.000 0.929 94 V HN 1.000 nan 8.190 nan 0.000 0.455 95 D N -0.924 119.567 120.400 0.152 0.000 2.523 95 D HA 0.722 5.362 4.640 0.000 0.000 0.236 95 D C 0.393 176.800 176.300 0.179 0.000 1.094 95 D CA 0.009 54.115 54.000 0.178 0.000 0.942 95 D CB 1.729 42.616 40.800 0.144 0.000 1.447 95 D HN 0.337 nan 8.370 nan 0.000 0.479 96 G N 0.023 108.944 108.800 0.201 0.000 2.568 96 G HA2 -0.201 3.760 3.960 0.000 0.000 0.222 96 G HA3 -0.201 3.760 3.960 0.000 0.000 0.222 96 G C 0.775 175.815 174.900 0.233 0.000 1.321 96 G CA 0.317 45.530 45.100 0.188 0.000 0.893 96 G HN 1.035 nan 8.290 nan 0.000 0.569 97 M N -2.153 117.546 119.600 0.166 0.000 2.419 97 M HA 0.348 4.828 4.480 0.000 0.000 0.264 97 M C 0.741 177.166 176.300 0.207 0.000 1.082 97 M CA 0.680 56.018 55.300 0.064 0.000 1.119 97 M CB 0.235 32.680 32.600 -0.257 0.000 1.398 97 M HN 0.381 nan 8.290 nan 0.000 0.453 98 W N 1.422 122.824 121.300 0.170 0.000 2.736 98 W HA 0.489 5.149 4.660 -0.000 0.000 0.355 98 W C -0.316 175.905 176.519 -0.498 0.000 1.102 98 W CA -0.717 56.563 57.345 -0.109 0.000 1.164 98 W CB 1.635 31.023 29.460 -0.121 0.000 1.422 98 W HN -0.112 nan 8.180 nan 0.000 0.572 99 K N 1.369 121.340 120.400 -0.716 0.000 3.309 99 K HA 0.165 4.486 4.320 0.000 0.000 0.187 99 K C -1.163 175.114 176.600 -0.538 0.000 1.085 99 K CA -0.169 55.674 56.287 -0.740 0.000 0.867 99 K CB -0.289 31.496 32.500 -1.191 0.000 0.846 99 K HN 0.184 nan 8.250 nan 0.000 0.522 100 D N 1.006 121.176 120.400 -0.383 0.000 2.586 100 D HA -0.012 4.628 4.640 0.000 0.000 0.234 100 D C 0.123 176.163 176.300 -0.434 0.000 1.132 100 D CA 0.881 54.647 54.000 -0.389 0.000 0.860 100 D CB 0.221 40.833 40.800 -0.313 0.000 1.159 100 D HN 0.513 nan 8.370 nan 0.000 0.490 101 C N 1.446 120.416 119.300 -0.550 0.000 3.320 101 C HA 0.645 5.105 4.460 0.000 0.000 0.335 101 C C -1.508 172.990 174.990 -0.821 0.000 1.430 101 C CA -0.920 57.777 59.018 -0.535 0.000 1.271 101 C CB 1.850 29.358 27.740 -0.387 0.000 1.609 101 C HN 0.653 nan 8.230 nan 0.000 0.457 102 H N 0.986 119.969 119.070 -0.145 0.000 2.877 102 H HA 0.430 4.986 4.556 0.000 0.000 0.347 102 H C -1.250 173.878 175.328 -0.334 0.000 1.042 102 H CA -0.165 55.722 56.048 -0.269 0.000 1.276 102 H CB 1.614 31.209 29.762 -0.278 0.000 1.681 102 H HN 0.751 nan 8.280 nan 0.000 0.521 103 N N 2.370 120.878 118.700 -0.320 0.000 2.438 103 N HA 0.343 5.083 4.740 0.000 0.000 0.282 103 N C -1.063 174.126 175.510 -0.534 0.000 1.037 103 N CA -0.349 52.535 53.050 -0.278 0.000 0.942 103 N CB 1.401 39.812 38.487 -0.126 0.000 1.136 103 N HN 0.352 nan 8.380 nan 0.000 0.481 104 Y N 0.616 120.688 120.300 -0.380 0.000 2.536 104 Y HA 0.535 5.086 4.550 0.000 0.000 0.347 104 Y C -0.667 175.042 175.900 -0.318 0.000 1.000 104 Y CA -1.197 56.633 58.100 -0.450 0.000 1.051 104 Y CB 1.387 39.311 38.460 -0.894 0.000 1.259 104 Y HN 0.302 nan 8.280 nan 0.000 0.468 105 L N 1.720 122.973 121.223 0.050 0.000 2.341 105 L HA 0.804 5.145 4.340 0.000 0.000 0.278 105 L C -0.523 176.512 176.870 0.275 0.000 1.005 105 L CA -0.009 54.916 54.840 0.142 0.000 0.818 105 L CB 1.812 43.894 42.059 0.039 0.000 1.259 105 L HN 0.694 nan 8.230 nan 0.000 0.418 106 T N 2.602 117.394 114.554 0.397 0.000 2.903 106 T HA 0.834 5.184 4.350 0.000 0.000 0.299 106 T C -0.694 174.317 174.700 0.519 0.000 1.093 106 T CA 0.216 62.601 62.100 0.475 0.000 1.002 106 T CB 1.236 70.493 68.868 0.648 0.000 1.127 106 T HN 0.962 nan 8.240 nan 0.000 0.488 107 T N 0.307 115.077 114.554 0.361 0.000 2.901 107 T HA 0.917 5.267 4.350 0.000 0.000 0.293 107 T C -0.811 173.746 174.700 -0.237 0.000 1.084 107 T CA -0.702 61.422 62.100 0.040 0.000 1.008 107 T CB 1.664 70.284 68.868 -0.413 0.000 1.170 107 T HN 1.186 nan 8.240 nan 0.000 0.509 108 A N 0.498 122.949 122.820 -0.615 0.000 2.566 108 A HA 0.628 4.948 4.320 0.000 0.000 0.297 108 A C 0.329 177.658 177.584 -0.426 0.000 1.059 108 A CA -0.738 50.809 52.037 -0.817 0.000 0.691 108 A CB 1.133 18.945 19.000 -1.980 0.000 1.282 108 A HN 0.879 nan 8.150 nan 0.000 0.401 109 E N 0.350 120.375 120.200 -0.292 0.000 2.216 109 E HA -0.070 4.280 4.350 0.000 0.000 0.192 109 E C -0.245 176.365 176.600 0.017 0.000 0.988 109 E CA 0.723 57.054 56.400 -0.114 0.000 0.834 109 E CB 0.341 29.978 29.700 -0.105 0.000 0.772 109 E HN 0.616 nan 8.360 nan 0.000 0.479 110 D N -0.210 120.108 120.400 -0.136 0.000 2.375 110 D HA 0.065 4.706 4.640 0.000 0.000 0.247 110 D C 0.567 176.659 176.300 -0.348 0.000 1.061 110 D CA -0.431 53.494 54.000 -0.126 0.000 0.834 110 D CB 1.918 42.639 40.800 -0.132 0.000 1.247 110 D HN -0.151 nan 8.370 nan 0.000 0.489 111 I N 3.591 123.897 120.570 -0.439 0.000 2.335 111 I HA -0.207 3.963 4.170 0.000 0.000 0.251 111 I C 1.863 177.910 176.117 -0.117 0.000 1.129 111 I CA 1.543 62.507 61.300 -0.561 0.000 1.402 111 I CB 0.081 37.563 38.000 -0.863 0.000 1.069 111 I HN 0.363 nan 8.210 nan 0.000 0.424 112 K N 0.529 120.856 120.400 -0.121 0.000 2.487 112 K HA 0.331 4.651 4.320 0.000 0.000 0.192 112 K C 0.813 177.431 176.600 0.030 0.000 1.027 112 K CA 0.537 56.815 56.287 -0.015 0.000 1.054 112 K CB -0.193 32.275 32.500 -0.052 0.000 0.824 112 K HN 0.492 nan 8.250 nan 0.000 0.510 113 G N 1.930 110.653 108.800 -0.127 0.000 2.631 113 G HA2 -0.162 3.798 3.960 0.000 0.000 0.504 113 G HA3 -0.162 3.798 3.960 0.000 0.000 0.504 113 G C -3.000 171.804 174.900 -0.160 0.000 1.306 113 G CA -1.290 43.698 45.100 -0.187 0.000 0.897 113 G HN -0.091 nan 8.290 nan 0.000 0.520 114 P HA 0.429 nan 4.420 nan 0.000 0.271 114 P C -0.597 176.643 177.300 -0.099 0.000 1.218 114 P CA 0.026 63.126 63.100 -0.000 0.000 0.780 114 P CB 0.401 32.124 31.700 0.038 0.000 0.901 115 W N 1.101 122.466 121.300 0.109 0.000 2.438 115 W HA 0.374 5.034 4.660 -0.000 0.000 0.324 115 W C 0.617 177.289 176.519 0.256 0.000 1.119 115 W CA -0.038 57.402 57.345 0.159 0.000 1.221 115 W CB 0.674 30.189 29.460 0.092 0.000 1.253 115 W HN 0.290 nan 8.180 nan 0.000 0.555 116 S N 1.981 117.896 115.700 0.358 0.000 2.584 116 S HA 0.179 4.649 4.470 0.000 0.000 0.270 116 S C 0.113 174.829 174.600 0.194 0.000 1.346 116 S CA -0.844 57.480 58.200 0.206 0.000 1.018 116 S CB 0.772 64.037 63.200 0.108 0.000 0.899 116 S HN 0.489 nan 8.310 nan 0.000 0.542 117 K N 2.380 122.806 120.400 0.044 0.000 2.511 117 K HA 0.093 4.414 4.320 0.000 0.000 0.280 117 K C -2.162 174.465 176.600 0.044 0.000 1.008 117 K CA -1.186 55.066 56.287 -0.058 0.000 1.050 117 K CB 0.034 32.503 32.500 -0.052 0.000 0.889 117 K HN 0.481 nan 8.250 nan 0.000 0.484 118 P HA 0.095 nan 4.420 nan 0.000 0.275 118 P C -0.626 176.781 177.300 0.179 0.000 1.228 118 P CA 0.038 63.251 63.100 0.188 0.000 0.786 118 P CB 0.671 32.506 31.700 0.225 0.000 0.927 119 I N 2.670 123.363 120.570 0.205 0.000 2.321 119 I HA 0.162 4.332 4.170 0.000 0.000 0.291 119 I C 0.510 176.718 176.117 0.151 0.000 0.998 119 I CA -1.148 60.255 61.300 0.173 0.000 1.227 119 I CB 1.347 39.457 38.000 0.183 0.000 1.368 119 I HN 0.202 nan 8.210 nan 0.000 0.466 120 L N 7.719 128.998 121.223 0.094 0.000 2.361 120 L HA 0.222 4.562 4.340 0.000 0.000 0.278 120 L C 0.225 177.026 176.870 -0.115 0.000 1.113 120 L CA 0.598 55.342 54.840 -0.160 0.000 0.849 120 L CB 0.499 42.473 42.059 -0.141 0.000 1.155 120 L HN 0.619 nan 8.230 nan 0.000 0.452 121 L N 3.994 125.107 121.223 -0.183 0.000 2.187 121 L HA 0.270 4.610 4.340 0.000 0.000 0.197 121 L C 0.384 177.223 176.870 -0.052 0.000 1.090 121 L CA 0.391 55.191 54.840 -0.065 0.000 0.781 121 L CB -0.272 41.741 42.059 -0.077 0.000 0.956 121 L HN 0.912 nan 8.230 nan 0.000 0.463 122 N N -1.769 116.871 118.700 -0.101 0.000 3.356 122 N HA 0.156 4.896 4.740 0.000 0.000 0.246 122 N C -0.391 175.059 175.510 -0.099 0.000 1.480 122 N CA 0.076 53.091 53.050 -0.058 0.000 0.877 122 N CB 0.945 39.424 38.487 -0.013 0.000 1.431 122 N HN -0.072 nan 8.380 nan 0.000 0.500 123 G N -1.996 106.739 108.800 -0.107 0.000 4.385 123 G HA2 0.482 4.442 3.960 0.000 0.000 0.283 123 G HA3 0.482 4.442 3.960 0.000 0.000 0.283 123 G C 0.671 175.450 174.900 -0.203 0.000 1.020 123 G CA 0.464 45.441 45.100 -0.205 0.000 0.790 123 G HN 0.841 nan 8.290 nan 0.000 0.420 124 A N -0.122 122.607 122.820 -0.151 0.000 2.121 124 A HA 0.568 4.889 4.320 0.000 0.000 0.218 124 A C 1.353 178.773 177.584 -0.273 0.000 1.154 124 A CA 1.478 53.376 52.037 -0.233 0.000 0.679 124 A CB -0.082 18.851 19.000 -0.113 0.000 0.795 124 A HN 1.408 nan 8.150 nan 0.000 0.458 125 G N -2.323 106.359 108.800 -0.197 0.000 2.368 125 G HA2 0.463 4.423 3.960 0.000 0.000 0.293 125 G HA3 0.463 4.423 3.960 0.000 0.000 0.293 125 G C -0.402 174.376 174.900 -0.203 0.000 1.467 125 G CA -0.426 44.508 45.100 -0.277 0.000 0.804 125 G HN 0.534 nan 8.290 nan 0.000 0.535 126 F N -1.063 118.895 119.950 0.014 0.000 2.251 126 F HA 0.713 5.240 4.527 0.001 0.000 0.302 126 F C 0.594 176.495 175.800 0.168 0.000 1.143 126 F CA -0.317 57.725 58.000 0.071 0.000 1.104 126 F CB 0.181 39.261 39.000 0.133 0.000 1.516 126 F HN 0.408 nan 8.300 nan 0.000 0.511 127 D N -0.726 119.962 120.400 0.478 0.000 2.723 127 D HA -0.130 4.510 4.640 0.000 0.000 0.236 127 D C -0.213 176.212 176.300 0.208 0.000 1.138 127 D CA 0.805 55.030 54.000 0.376 0.000 0.676 127 D CB -1.517 39.540 40.800 0.429 0.000 1.069 127 D HN 0.936 nan 8.370 nan 0.000 0.430 128 A N 0.009 122.937 122.820 0.180 0.000 2.425 128 A HA 0.559 4.879 4.320 0.000 0.000 0.249 128 A C 0.675 178.360 177.584 0.169 0.000 1.084 128 A CA 0.458 52.572 52.037 0.128 0.000 0.781 128 A CB 1.032 20.082 19.000 0.082 0.000 1.019 128 A HN 0.296 nan 8.150 nan 0.000 0.490 129 S N 1.182 116.975 115.700 0.156 0.000 2.546 129 S HA 0.540 5.011 4.470 0.000 0.000 0.272 129 S C -1.377 173.314 174.600 0.152 0.000 1.140 129 S CA -0.552 57.778 58.200 0.216 0.000 0.920 129 S CB 0.930 64.320 63.200 0.316 0.000 1.083 129 S HN 0.994 nan 8.310 nan 0.000 0.476 130 L N 4.928 126.223 121.223 0.121 0.000 2.295 130 L HA 0.754 5.095 4.340 0.000 0.000 0.285 130 L C -1.145 175.697 176.870 -0.047 0.000 1.035 130 L CA -0.382 54.445 54.840 -0.022 0.000 0.806 130 L CB 1.046 43.026 42.059 -0.133 0.000 1.214 130 L HN 0.696 nan 8.230 nan 0.000 0.426 131 F N 4.400 124.215 119.950 -0.226 0.000 2.482 131 F HA 0.462 4.988 4.527 -0.000 0.000 0.331 131 F C -0.540 175.093 175.800 -0.277 0.000 1.115 131 F CA -0.478 57.434 58.000 -0.147 0.000 0.955 131 F CB 0.898 39.916 39.000 0.029 0.000 1.136 131 F HN 0.480 nan 8.300 nan 0.000 0.452 132 H N 4.620 123.212 119.070 -0.797 0.000 2.724 132 H HA 0.134 4.690 4.556 0.000 0.000 0.278 132 H C -0.720 174.038 175.328 -0.950 0.000 1.159 132 H CA -0.456 55.178 56.048 -0.689 0.000 1.254 132 H CB 0.677 30.163 29.762 -0.461 0.000 1.412 132 H HN 0.684 nan 8.280 nan 0.000 0.488 133 D N 3.866 123.849 120.400 -0.695 0.000 2.399 133 D HA 0.019 4.659 4.640 0.000 0.000 0.241 133 D C -1.195 174.978 176.300 -0.212 0.000 1.133 133 D CA -1.336 52.434 54.000 -0.383 0.000 0.890 133 D CB 1.395 42.298 40.800 0.173 0.000 1.201 133 D HN 0.178 nan 8.370 nan 0.000 0.432 134 P HA -0.175 nan 4.420 nan 0.000 0.218 134 P C 1.052 178.288 177.300 -0.106 0.000 1.146 134 P CA 1.007 63.987 63.100 -0.200 0.000 0.813 134 P CB -0.083 31.394 31.700 -0.372 0.000 0.778 135 S N -1.782 113.882 115.700 -0.060 0.000 2.469 135 S HA 0.041 4.511 4.470 0.000 0.000 0.238 135 S C 1.844 176.437 174.600 -0.012 0.000 0.998 135 S CA 1.176 59.372 58.200 -0.008 0.000 0.957 135 S CB -1.309 61.922 63.200 0.052 0.000 0.764 135 S HN 0.322 nan 8.310 nan 0.000 0.514 136 G N 0.686 109.467 108.800 -0.033 0.000 2.213 136 G HA2 -0.234 3.726 3.960 0.000 0.000 0.226 136 G HA3 -0.234 3.726 3.960 0.000 0.000 0.226 136 G C 0.051 174.921 174.900 -0.049 0.000 0.992 136 G CA 0.063 45.142 45.100 -0.036 0.000 0.632 136 G HN 0.612 nan 8.290 nan 0.000 0.511 137 K N 0.653 121.026 120.400 -0.045 0.000 2.219 137 K HA 0.511 4.831 4.320 0.000 0.000 0.258 137 K C 0.036 176.524 176.600 -0.187 0.000 1.008 137 K CA 0.021 56.234 56.287 -0.124 0.000 0.928 137 K CB 0.435 32.855 32.500 -0.133 0.000 0.983 137 K HN 0.011 nan 8.250 nan 0.000 0.484 138 K N 1.970 122.180 120.400 -0.316 0.000 2.259 138 K HA 0.387 4.707 4.320 0.000 0.000 0.252 138 K C -1.081 175.276 176.600 -0.404 0.000 0.936 138 K CA -0.657 55.456 56.287 -0.291 0.000 0.810 138 K CB 1.310 33.703 32.500 -0.178 0.000 1.143 138 K HN 0.454 nan 8.250 nan 0.000 0.427 139 Y N 0.561 120.871 120.300 0.017 0.000 2.477 139 Y HA 0.429 4.979 4.550 -0.000 0.000 0.347 139 Y C -0.442 175.505 175.900 0.078 0.000 0.981 139 Y CA -1.081 57.083 58.100 0.105 0.000 1.033 139 Y CB 1.997 40.569 38.460 0.187 0.000 1.245 139 Y HN 0.374 nan 8.280 nan 0.000 0.455 140 L N 4.464 125.820 121.223 0.220 0.000 2.295 140 L HA 0.797 5.137 4.340 0.000 0.000 0.285 140 L C -0.784 176.171 176.870 0.143 0.000 1.035 140 L CA -0.725 54.198 54.840 0.139 0.000 0.806 140 L CB 1.277 43.392 42.059 0.093 0.000 1.214 140 L HN 0.479 nan 8.230 nan 0.000 0.426 141 V N 2.162 122.140 119.914 0.106 0.000 2.715 141 V HA 0.853 4.973 4.120 0.000 0.000 0.310 141 V C -0.831 175.303 176.094 0.066 0.000 1.054 141 V CA -0.517 61.823 62.300 0.067 0.000 0.928 141 V CB 1.632 33.459 31.823 0.006 0.000 1.007 141 V HN 0.991 nan 8.190 nan 0.000 0.437 142 N N 2.190 120.929 118.700 0.065 0.000 2.708 142 N HA 0.684 5.424 4.740 0.000 0.000 0.257 142 N C -0.634 174.905 175.510 0.047 0.000 1.373 142 N CA -1.083 51.998 53.050 0.052 0.000 0.843 142 N CB 1.478 39.991 38.487 0.043 0.000 1.503 142 N HN 0.962 nan 8.380 nan 0.000 0.504 143 M N -0.804 118.788 119.600 -0.015 0.000 2.226 143 M HA 0.394 4.875 4.480 0.000 0.000 0.324 143 M C -1.101 175.195 176.300 -0.007 0.000 1.112 143 M CA 0.011 55.297 55.300 -0.024 0.000 1.176 143 M CB 0.150 32.672 32.600 -0.130 0.000 1.430 143 M HN 0.630 nan 8.290 nan 0.000 0.462 144 Y N 2.477 122.735 120.300 -0.071 0.000 2.328 144 Y HA 0.392 4.943 4.550 0.000 0.000 0.336 144 Y C -1.541 174.326 175.900 -0.055 0.000 0.960 144 Y CA -0.686 57.398 58.100 -0.027 0.000 1.134 144 Y CB 0.930 39.427 38.460 0.062 0.000 1.166 144 Y HN 0.828 nan 8.280 nan 0.000 0.464 145 W N 7.891 128.907 121.300 -0.473 0.000 2.322 145 W HA 0.232 4.892 4.660 -0.000 0.000 0.307 145 W C -1.068 175.254 176.519 -0.329 0.000 1.220 145 W CA -0.246 56.864 57.345 -0.391 0.000 1.210 145 W CB 1.267 30.523 29.460 -0.340 0.000 1.223 145 W HN 0.595 nan 8.180 nan 0.000 0.511 146 D N 5.472 125.461 120.400 -0.685 0.000 2.441 146 D HA -0.011 4.629 4.640 0.000 0.000 0.231 146 D C 1.301 177.211 176.300 -0.650 0.000 1.073 146 D CA -0.135 53.576 54.000 -0.482 0.000 0.850 146 D CB 1.306 41.956 40.800 -0.250 0.000 1.062 146 D HN 0.439 nan 8.370 nan 0.000 0.524 147 Q N 3.664 123.237 119.800 -0.379 0.000 2.435 147 Q HA -0.036 4.304 4.340 0.000 0.000 0.207 147 Q C -0.079 175.635 176.000 -0.478 0.000 0.956 147 Q CA 0.376 55.942 55.803 -0.395 0.000 0.917 147 Q CB -0.082 28.201 28.738 -0.758 0.000 0.997 147 Q HN 0.396 nan 8.270 nan 0.000 0.497 148 R N 1.351 121.564 120.500 -0.478 0.000 2.522 148 R HA 0.054 4.394 4.340 0.000 0.000 0.284 148 R C 1.578 177.422 176.300 -0.761 0.000 1.032 148 R CA 0.447 56.133 56.100 -0.691 0.000 1.049 148 R CB 0.879 30.649 30.300 -0.882 0.000 0.956 148 R HN 0.170 nan 8.270 nan 0.000 0.422 149 V N 1.503 121.019 119.914 -0.664 0.000 2.970 149 V HA -0.167 3.954 4.120 0.000 0.000 0.260 149 V C 1.169 177.116 176.094 -0.245 0.000 1.100 149 V CA 1.004 63.099 62.300 -0.341 0.000 1.122 149 V CB -0.799 30.921 31.823 -0.172 0.000 0.721 149 V HN 0.871 nan 8.190 nan 0.000 0.483 150 Y N -0.459 119.758 120.300 -0.138 0.000 2.511 150 Y HA 0.464 5.014 4.550 -0.000 0.000 0.279 150 Y C 1.275 177.175 175.900 -0.000 0.000 1.157 150 Y CA -1.040 57.002 58.100 -0.095 0.000 1.300 150 Y CB -1.340 37.036 38.460 -0.140 0.000 1.052 150 Y HN 0.358 nan 8.280 nan 0.000 0.529 151 H N -0.708 118.270 119.070 -0.154 0.000 2.567 151 H HA 0.246 4.802 4.556 0.000 0.000 0.345 151 H C -0.720 174.578 175.328 -0.049 0.000 1.169 151 H CA -1.254 54.767 56.048 -0.044 0.000 1.227 151 H CB 0.999 30.707 29.762 -0.090 0.000 1.607 151 H HN 0.096 nan 8.280 nan 0.000 0.534 152 H N 1.200 120.283 119.070 0.022 0.000 2.815 152 H HA -0.007 4.549 4.556 0.000 0.000 0.350 152 H C 0.678 175.934 175.328 -0.120 0.000 1.080 152 H CA -0.076 55.928 56.048 -0.073 0.000 1.433 152 H CB 0.634 30.325 29.762 -0.118 0.000 1.432 152 H HN 0.541 nan 8.280 nan 0.000 0.592 153 N N 3.606 121.930 118.700 -0.627 0.000 2.512 153 N HA -0.108 4.632 4.740 0.000 0.000 0.183 153 N C -0.550 174.393 175.510 -0.945 0.000 1.073 153 N CA 0.535 52.990 53.050 -0.991 0.000 0.911 153 N CB 0.168 37.638 38.487 -1.695 0.000 0.964 153 N HN 0.372 nan 8.380 nan 0.000 0.447 154 F N 0.506 119.969 119.950 -0.811 0.000 2.351 154 F HA 0.137 4.664 4.527 0.000 0.000 0.362 154 F C 0.971 176.718 175.800 -0.087 0.000 1.131 154 F CA -0.905 56.892 58.000 -0.339 0.000 1.187 154 F CB 0.039 38.912 39.000 -0.211 0.000 1.434 154 F HN -0.049 nan 8.300 nan 0.000 0.553 155 Y N 1.928 122.180 120.300 -0.079 0.000 2.529 155 Y HA 0.390 4.940 4.550 -0.000 0.000 0.290 155 Y C 1.221 177.115 175.900 -0.010 0.000 1.177 155 Y CA 0.619 58.700 58.100 -0.031 0.000 1.305 155 Y CB -0.188 38.305 38.460 0.056 0.000 1.047 155 Y HN 0.631 nan 8.280 nan 0.000 0.522 156 G N 0.061 108.925 108.800 0.105 0.000 2.318 156 G HA2 -0.030 3.930 3.960 0.000 0.000 0.367 156 G HA3 -0.030 3.930 3.960 0.000 0.000 0.367 156 G C -1.715 173.253 174.900 0.114 0.000 1.260 156 G CA -0.528 44.590 45.100 0.030 0.000 1.055 156 G HN -0.064 nan 8.290 nan 0.000 0.484 157 I N 1.735 122.361 120.570 0.093 0.000 2.362 157 I HA 0.675 4.845 4.170 0.000 0.000 0.289 157 I C 0.908 177.066 176.117 0.069 0.000 0.994 157 I CA -0.781 60.578 61.300 0.098 0.000 1.158 157 I CB 0.647 38.704 38.000 0.094 0.000 1.315 157 I HN 1.107 nan 8.210 nan 0.000 0.451 158 A N 6.825 129.699 122.820 0.090 0.000 2.304 158 A HA 0.751 5.071 4.320 0.000 0.000 0.301 158 A C -0.847 176.782 177.584 0.074 0.000 1.132 158 A CA -0.423 51.657 52.037 0.071 0.000 0.819 158 A CB 1.129 20.213 19.000 0.140 0.000 1.094 158 A HN 0.604 nan 8.150 nan 0.000 0.492 159 L N 1.090 122.358 121.223 0.074 0.000 2.362 159 L HA 0.633 4.973 4.340 0.000 0.000 0.275 159 L C -0.448 176.513 176.870 0.153 0.000 0.998 159 L CA 0.140 55.040 54.840 0.100 0.000 0.820 159 L CB 1.826 43.920 42.059 0.059 0.000 1.270 159 L HN 0.839 nan 8.230 nan 0.000 0.415 160 Q N 2.439 122.361 119.800 0.203 0.000 2.340 160 Q HA 0.317 4.657 4.340 0.000 0.000 0.276 160 Q C -1.464 174.680 176.000 0.241 0.000 1.048 160 Q CA -0.733 55.194 55.803 0.207 0.000 0.832 160 Q CB 2.583 31.409 28.738 0.146 0.000 1.373 160 Q HN 0.701 nan 8.270 nan 0.000 0.409 161 E N 1.496 121.791 120.200 0.159 0.000 2.384 161 E HA -0.002 4.348 4.350 0.000 0.000 0.266 161 E C -1.491 175.090 176.600 -0.033 0.000 1.012 161 E CA -0.006 56.314 56.400 -0.134 0.000 0.901 161 E CB 0.610 30.182 29.700 -0.213 0.000 0.967 161 E HN 0.427 nan 8.360 nan 0.000 0.435 162 Y N 3.533 123.721 120.300 -0.187 0.000 2.335 162 Y HA 0.209 4.760 4.550 0.001 0.000 0.339 162 Y C -0.456 175.380 175.900 -0.106 0.000 0.987 162 Y CA -0.679 57.363 58.100 -0.097 0.000 1.140 162 Y CB 1.375 39.795 38.460 -0.066 0.000 1.173 162 Y HN 0.360 nan 8.280 nan 0.000 0.486 163 S N 5.556 120.844 115.700 -0.686 0.000 2.416 163 S HA 0.234 4.704 4.470 0.000 0.000 0.287 163 S C 0.738 174.856 174.600 -0.803 0.000 1.139 163 S CA -0.594 57.273 58.200 -0.556 0.000 1.058 163 S CB 0.294 63.303 63.200 -0.319 0.000 0.967 163 S HN 0.716 nan 8.310 nan 0.000 0.495 164 V N 6.058 125.704 119.914 -0.446 0.000 2.343 164 V HA -0.173 3.948 4.120 0.000 0.000 0.247 164 V C 2.781 178.819 176.094 -0.094 0.000 1.051 164 V CA 2.286 64.503 62.300 -0.139 0.000 1.036 164 V CB -1.418 30.482 31.823 0.128 0.000 0.654 164 V HN 0.951 nan 8.190 nan 0.000 0.451 165 A N -0.115 122.645 122.820 -0.100 0.000 1.883 165 A HA -0.255 4.065 4.320 0.000 0.000 0.217 165 A C 2.123 179.664 177.584 -0.071 0.000 1.186 165 A CA 2.043 54.042 52.037 -0.063 0.000 0.624 165 A CB -0.429 18.537 19.000 -0.058 0.000 0.822 165 A HN 0.650 nan 8.150 nan 0.000 0.444 166 E N -0.789 119.337 120.200 -0.122 0.000 2.478 166 E HA 0.063 4.413 4.350 0.000 0.000 0.194 166 E C -0.512 176.040 176.600 -0.080 0.000 1.045 166 E CA 0.192 56.537 56.400 -0.093 0.000 0.868 166 E CB 0.026 29.669 29.700 -0.095 0.000 0.885 166 E HN 0.633 nan 8.360 nan 0.000 0.505 167 E N 1.004 121.129 120.200 -0.125 0.000 2.360 167 E HA -0.249 4.101 4.350 0.000 0.000 0.238 167 E C -0.513 176.137 176.600 0.085 0.000 1.186 167 E CA 0.878 57.289 56.400 0.018 0.000 0.719 167 E CB -1.453 28.316 29.700 0.114 0.000 1.236 167 E HN 0.334 nan 8.360 nan 0.000 0.386 168 K N -1.273 119.072 120.400 -0.092 0.000 2.579 168 K HA 0.565 4.885 4.320 0.000 0.000 0.284 168 K C -0.663 175.949 176.600 0.020 0.000 0.990 168 K CA -1.084 55.239 56.287 0.061 0.000 0.880 168 K CB 1.125 33.638 32.500 0.021 0.000 1.488 168 K HN -0.025 nan 8.250 nan 0.000 0.425 169 L N 2.866 124.178 121.223 0.148 0.000 2.426 169 L HA 0.355 4.696 4.340 0.000 0.000 0.271 169 L C 0.472 177.364 176.870 0.035 0.000 1.169 169 L CA -0.632 54.279 54.840 0.118 0.000 0.836 169 L CB 0.161 42.298 42.059 0.130 0.000 1.112 169 L HN 0.622 nan 8.230 nan 0.000 0.465 170 I N -0.780 119.798 120.570 0.012 0.000 2.982 170 I HA 0.912 5.082 4.170 0.000 0.000 0.312 170 I C 0.777 176.912 176.117 0.030 0.000 1.041 170 I CA -0.422 60.880 61.300 0.003 0.000 1.053 170 I CB 1.655 39.636 38.000 -0.032 0.000 1.248 170 I HN 0.718 nan 8.210 nan 0.000 0.471 171 G N 2.876 111.692 108.800 0.027 0.000 2.564 171 G HA2 -0.234 3.726 3.960 0.000 0.000 0.273 171 G HA3 -0.234 3.726 3.960 0.000 0.000 0.273 171 G C -0.555 174.373 174.900 0.047 0.000 1.242 171 G CA 0.563 45.686 45.100 0.038 0.000 0.951 171 G HN 1.254 nan 8.290 nan 0.000 0.564 172 K N -0.680 119.753 120.400 0.055 0.000 2.512 172 K HA 0.672 4.993 4.320 0.000 0.000 0.263 172 K C -3.302 173.339 176.600 0.068 0.000 0.966 172 K CA -2.045 54.278 56.287 0.060 0.000 0.851 172 K CB 2.417 34.945 32.500 0.048 0.000 1.395 172 K HN 0.342 nan 8.250 nan 0.000 0.440 173 P HA -0.007 nan 4.420 nan 0.000 0.262 173 P C -1.068 176.238 177.300 0.009 0.000 1.182 173 P CA 0.366 63.506 63.100 0.066 0.000 0.761 173 P CB 0.396 32.159 31.700 0.105 0.000 0.795 174 E N 3.100 123.313 120.200 0.022 0.000 2.210 174 E HA 0.316 4.667 4.350 0.000 0.000 0.266 174 E C -0.175 176.419 176.600 -0.011 0.000 0.883 174 E CA -0.746 55.656 56.400 0.004 0.000 0.761 174 E CB 1.476 31.208 29.700 0.054 0.000 1.156 174 E HN 0.275 nan 8.360 nan 0.000 0.412 175 I N 4.869 125.407 120.570 -0.052 0.000 2.421 175 I HA 0.063 4.233 4.170 0.000 0.000 0.291 175 I C 1.635 177.761 176.117 0.014 0.000 1.089 175 I CA 0.218 61.492 61.300 -0.044 0.000 1.354 175 I CB -0.267 37.682 38.000 -0.084 0.000 1.413 175 I HN 0.579 nan 8.210 nan 0.000 0.513 176 I N 4.284 124.888 120.570 0.056 0.000 3.783 176 I HA 0.224 4.395 4.170 0.000 0.000 0.310 176 I C -0.160 176.084 176.117 0.212 0.000 1.274 176 I CA 0.195 61.573 61.300 0.130 0.000 1.294 176 I CB 0.276 38.355 38.000 0.132 0.000 1.051 176 I HN 0.390 nan 8.210 nan 0.000 0.435 177 Y N 1.354 121.623 120.300 -0.051 0.000 2.474 177 Y HA 0.387 4.937 4.550 -0.000 0.000 0.326 177 Y C -0.259 175.586 175.900 -0.091 0.000 1.160 177 Y CA -1.298 56.757 58.100 -0.075 0.000 1.056 177 Y CB 1.417 39.771 38.460 -0.177 0.000 1.330 177 Y HN -0.193 nan 8.280 nan 0.000 0.447 178 K N 3.513 123.594 120.400 -0.533 0.000 2.353 178 K HA 0.438 4.758 4.320 0.000 0.000 0.195 178 K C 0.661 176.887 176.600 -0.624 0.000 1.031 178 K CA 0.682 56.678 56.287 -0.485 0.000 1.079 178 K CB 0.452 32.731 32.500 -0.369 0.000 0.857 178 K HN 1.033 nan 8.250 nan 0.000 0.535 179 G N 1.446 109.496 108.800 -1.250 0.000 2.728 179 G HA2 -0.272 3.688 3.960 0.000 0.000 0.294 179 G HA3 -0.272 3.688 3.960 0.000 0.000 0.294 179 G C 0.019 174.610 174.900 -0.515 0.000 1.342 179 G CA -0.211 44.409 45.100 -0.800 0.000 0.866 179 G HN 0.242 nan 8.290 nan 0.000 0.534 180 T N -3.013 111.357 114.554 -0.307 0.000 2.893 180 T HA 0.587 4.937 4.350 0.000 0.000 0.279 180 T C 1.607 176.196 174.700 -0.184 0.000 0.991 180 T CA 0.793 62.721 62.100 -0.288 0.000 0.950 180 T CB 1.356 69.986 68.868 -0.396 0.000 1.223 180 T HN 1.134 nan 8.240 nan 0.000 0.585 181 D N 0.226 120.554 120.400 -0.120 0.000 2.221 181 D HA -0.143 4.497 4.640 0.000 0.000 0.204 181 D C 1.932 178.171 176.300 -0.101 0.000 0.982 181 D CA 0.968 54.913 54.000 -0.092 0.000 0.857 181 D CB -0.391 40.393 40.800 -0.026 0.000 0.934 181 D HN 0.643 nan 8.370 nan 0.000 0.475 182 I N 1.250 121.794 120.570 -0.043 0.000 2.394 182 I HA -0.093 4.077 4.170 0.000 0.000 0.251 182 I C 1.739 177.802 176.117 -0.091 0.000 1.136 182 I CA 0.662 61.930 61.300 -0.054 0.000 1.425 182 I CB -0.550 37.463 38.000 0.022 0.000 1.079 182 I HN 0.185 nan 8.210 nan 0.000 0.425 183 A N -0.078 122.679 122.820 -0.105 0.000 6.088 183 A HA -0.352 3.968 4.320 0.000 0.000 0.261 183 A C 0.492 178.086 177.584 0.017 0.000 2.138 183 A CA 0.817 52.774 52.037 -0.134 0.000 0.708 183 A CB -1.674 17.049 19.000 -0.461 0.000 1.068 183 A HN 0.511 nan 8.150 nan 0.000 0.364 184 Y N -1.495 118.826 120.300 0.034 0.000 3.225 184 Y HA -0.200 4.350 4.550 0.000 0.000 0.211 184 Y C 1.044 176.837 175.900 -0.180 0.000 1.223 184 Y CA 0.896 58.711 58.100 -0.475 0.000 1.284 184 Y CB -2.307 35.860 38.460 -0.487 0.000 1.367 184 Y HN 0.941 nan 8.280 nan 0.000 0.566 185 T N 1.548 116.224 114.554 0.204 0.000 2.769 185 T HA 0.336 4.686 4.350 0.000 0.000 0.293 185 T C 0.432 175.352 174.700 0.367 0.000 0.931 185 T CA 0.340 62.579 62.100 0.231 0.000 1.139 185 T CB 0.573 69.522 68.868 0.134 0.000 0.881 185 T HN 0.598 nan 8.240 nan 0.000 0.532 186 E N 1.525 121.903 120.200 0.297 0.000 2.368 186 E HA 0.583 4.933 4.350 0.000 0.000 0.257 186 E C 0.371 177.035 176.600 0.106 0.000 1.022 186 E CA -1.218 55.375 56.400 0.321 0.000 0.886 186 E CB 0.286 30.354 29.700 0.614 0.000 1.740 186 E HN 0.498 nan 8.360 nan 0.000 0.456 187 G N 1.465 110.307 108.800 0.070 0.000 2.379 187 G HA2 -0.193 3.767 3.960 0.000 0.000 0.297 187 G HA3 -0.193 3.767 3.960 0.000 0.000 0.297 187 G C -2.134 172.508 174.900 -0.430 0.000 1.004 187 G CA 0.297 45.212 45.100 -0.309 0.000 0.921 187 G HN 0.430 nan 8.290 nan 0.000 0.511 188 P HA 0.217 nan 4.420 nan 0.000 0.271 188 P C -0.317 176.740 177.300 -0.406 0.000 1.216 188 P CA 0.486 63.439 63.100 -0.244 0.000 0.771 188 P CB 0.838 32.477 31.700 -0.102 0.000 0.864 189 H N 1.827 120.872 119.070 -0.041 0.000 2.771 189 H HA 0.410 4.966 4.556 0.000 0.000 0.361 189 H C -0.133 174.986 175.328 -0.350 0.000 1.108 189 H CA -0.668 55.287 56.048 -0.154 0.000 1.201 189 H CB 1.475 31.179 29.762 -0.098 0.000 1.681 189 H HN 0.305 nan 8.280 nan 0.000 0.534 190 L N 2.924 123.939 121.223 -0.346 0.000 2.334 190 L HA 0.431 4.771 4.340 0.000 0.000 0.275 190 L C -0.902 175.601 176.870 -0.612 0.000 1.036 190 L CA -0.679 53.861 54.840 -0.500 0.000 0.807 190 L CB 0.836 42.386 42.059 -0.848 0.000 1.231 190 L HN 0.499 nan 8.230 nan 0.000 0.438 191 Y N 0.799 121.197 120.300 0.165 0.000 2.504 191 Y HA 0.298 4.849 4.550 0.000 0.000 0.344 191 Y C -0.988 175.138 175.900 0.376 0.000 1.023 191 Y CA -0.710 57.619 58.100 0.381 0.000 1.020 191 Y CB 1.735 40.402 38.460 0.345 0.000 1.282 191 Y HN 0.292 nan 8.280 nan 0.000 0.454 192 Y N 4.530 125.103 120.300 0.456 0.000 2.434 192 Y HA 0.730 5.280 4.550 0.000 0.000 0.341 192 Y C -1.065 174.937 175.900 0.171 0.000 0.965 192 Y CA -1.077 57.125 58.100 0.170 0.000 1.205 192 Y CB 0.278 38.817 38.460 0.132 0.000 1.121 192 Y HN 0.472 nan 8.280 nan 0.000 0.507 193 I N 5.043 125.493 120.570 -0.200 0.000 2.656 193 I HA 0.223 4.394 4.170 0.000 0.000 0.292 193 I C -0.552 175.381 176.117 -0.307 0.000 1.144 193 I CA -1.158 60.015 61.300 -0.212 0.000 1.038 193 I CB 2.066 39.831 38.000 -0.392 0.000 1.244 193 I HN 0.561 nan 8.210 nan 0.000 0.420 194 N N 3.612 122.119 118.700 -0.322 0.000 2.754 194 N HA -0.193 4.547 4.740 0.000 0.000 0.248 194 N C -0.419 174.906 175.510 -0.309 0.000 1.093 194 N CA 1.223 54.105 53.050 -0.280 0.000 0.699 194 N CB -1.052 37.280 38.487 -0.258 0.000 1.016 194 N HN 0.865 nan 8.380 nan 0.000 0.552 195 D N -1.489 118.639 120.400 -0.452 0.000 2.792 195 D HA -0.233 4.407 4.640 0.000 0.000 0.231 195 D C 0.107 176.057 176.300 -0.583 0.000 1.160 195 D CA 1.191 54.864 54.000 -0.546 0.000 0.697 195 D CB -0.539 40.182 40.800 -0.131 0.000 1.070 195 D HN 0.557 nan 8.370 nan 0.000 0.426 196 M N -0.947 118.209 119.600 -0.740 0.000 2.658 196 M HA 0.352 4.832 4.480 0.000 0.000 0.295 196 M C -0.666 175.319 176.300 -0.525 0.000 1.248 196 M CA -0.829 54.186 55.300 -0.476 0.000 0.843 196 M CB 2.033 34.401 32.600 -0.387 0.000 1.749 196 M HN -0.199 nan 8.290 nan 0.000 0.464 197 Y N 0.525 120.743 120.300 -0.137 0.000 2.327 197 Y HA 0.377 4.927 4.550 0.000 0.000 0.336 197 Y C -0.996 174.900 175.900 -0.006 0.000 1.035 197 Y CA -0.068 58.050 58.100 0.029 0.000 1.165 197 Y CB 0.546 39.010 38.460 0.006 0.000 1.181 197 Y HN 0.329 nan 8.280 nan 0.000 0.494 198 Y N 3.595 124.039 120.300 0.241 0.000 2.335 198 Y HA 0.437 4.987 4.550 0.000 0.000 0.338 198 Y C -0.684 175.335 175.900 0.199 0.000 0.977 198 Y CA -1.096 57.164 58.100 0.266 0.000 1.114 198 Y CB 1.441 40.074 38.460 0.289 0.000 1.182 198 Y HN 0.434 nan 8.280 nan 0.000 0.463 199 L N 5.462 126.763 121.223 0.129 0.000 2.280 199 L HA 0.563 4.903 4.340 0.000 0.000 0.287 199 L C -0.913 175.910 176.870 -0.078 0.000 1.023 199 L CA -0.630 54.090 54.840 -0.199 0.000 0.819 199 L CB 0.860 42.398 42.059 -0.867 0.000 1.212 199 L HN 0.749 nan 8.230 nan 0.000 0.420 200 M N 4.786 124.442 119.600 0.093 0.000 2.336 200 M HA 0.644 5.124 4.480 0.000 0.000 0.342 200 M C -0.759 175.565 176.300 0.040 0.000 1.128 200 M CA -0.217 55.170 55.300 0.144 0.000 1.016 200 M CB 1.565 34.374 32.600 0.349 0.000 1.665 200 M HN 0.804 nan 8.290 nan 0.000 0.445 201 T N 1.496 116.068 114.554 0.030 0.000 2.903 201 T HA 0.838 5.188 4.350 0.000 0.000 0.299 201 T C -0.672 174.036 174.700 0.012 0.000 1.093 201 T CA -1.022 61.084 62.100 0.011 0.000 1.002 201 T CB 1.642 70.574 68.868 0.107 0.000 1.127 201 T HN 0.766 nan 8.240 nan 0.000 0.488 202 A N 1.527 124.332 122.820 -0.026 0.000 2.316 202 A HA 0.742 5.063 4.320 0.000 0.000 0.284 202 A C 0.031 177.685 177.584 0.117 0.000 1.115 202 A CA -0.551 51.496 52.037 0.017 0.000 0.812 202 A CB 0.304 19.332 19.000 0.047 0.000 1.064 202 A HN 0.893 nan 8.150 nan 0.000 0.489 203 E N -0.456 119.824 120.200 0.133 0.000 2.429 203 E HA 0.535 4.885 4.350 0.000 0.000 0.276 203 E C 0.370 177.078 176.600 0.180 0.000 0.953 203 E CA -0.295 56.195 56.400 0.150 0.000 0.787 203 E CB 1.923 31.683 29.700 0.100 0.000 1.307 203 E HN 1.425 nan 8.360 nan 0.000 0.458 204 G N 0.532 109.433 108.800 0.169 0.000 2.217 204 G HA2 -0.116 3.844 3.960 0.000 0.000 0.246 204 G HA3 -0.116 3.844 3.960 0.000 0.000 0.246 204 G C 0.542 175.408 174.900 -0.056 0.000 0.990 204 G CA 0.086 45.258 45.100 0.120 0.000 0.627 204 G HN 1.356 nan 8.290 nan 0.000 0.522 205 G N -1.819 106.862 108.800 -0.199 0.000 2.716 205 G HA2 0.237 4.197 3.960 0.000 0.000 0.686 205 G HA3 0.237 4.197 3.960 0.000 0.000 0.686 205 G C 0.331 174.955 174.900 -0.460 0.000 1.337 205 G CA 0.737 45.518 45.100 -0.532 0.000 0.829 205 G HN 1.626 nan 8.290 nan 0.000 0.599 206 T N 0.888 115.084 114.554 -0.596 0.000 3.509 206 T HA 0.403 4.753 4.350 0.000 0.000 0.250 206 T C 1.652 176.136 174.700 -0.361 0.000 1.076 206 T CA 1.806 63.393 62.100 -0.856 0.000 0.966 206 T CB -1.189 67.310 68.868 -0.615 0.000 1.046 206 T HN 1.397 nan 8.240 nan 0.000 0.591 207 T N -2.193 112.231 114.554 -0.217 0.000 2.920 207 T HA 0.302 4.652 4.350 0.000 0.000 0.292 207 T C 0.913 175.508 174.700 -0.174 0.000 1.093 207 T CA -0.564 61.440 62.100 -0.161 0.000 0.944 207 T CB 0.033 68.873 68.868 -0.048 0.000 1.605 207 T HN 0.169 nan 8.240 nan 0.000 0.590 208 Y N 0.597 120.969 120.300 0.119 0.000 2.497 208 Y HA 0.019 4.569 4.550 0.000 0.000 0.292 208 Y C 2.841 178.924 175.900 0.306 0.000 1.137 208 Y CA 0.753 58.974 58.100 0.203 0.000 1.285 208 Y CB -0.499 38.071 38.460 0.184 0.000 0.991 208 Y HN 0.547 nan 8.280 nan 0.000 0.556 209 Q N -1.034 118.902 119.800 0.227 0.000 2.403 209 Q HA -0.028 4.312 4.340 0.000 0.000 0.203 209 Q C 0.164 176.194 176.000 0.050 0.000 0.932 209 Q CA -0.076 55.703 55.803 -0.041 0.000 0.945 209 Q CB -0.012 28.567 28.738 -0.265 0.000 1.045 209 Q HN 0.560 nan 8.270 nan 0.000 0.511 210 H N 0.544 119.626 119.070 0.021 0.000 2.929 210 H HA 0.075 4.631 4.556 0.000 0.000 0.358 210 H C -0.024 175.336 175.328 0.053 0.000 1.111 210 H CA 0.420 56.482 56.048 0.024 0.000 1.409 210 H CB 0.601 30.387 29.762 0.040 0.000 1.373 210 H HN 0.178 nan 8.280 nan 0.000 0.610 211 S N 2.600 118.304 115.700 0.007 0.000 2.643 211 S HA 0.359 4.829 4.470 0.000 0.000 0.270 211 S C -1.349 173.171 174.600 -0.133 0.000 1.166 211 S CA -1.175 56.990 58.200 -0.057 0.000 0.815 211 S CB 2.712 65.932 63.200 0.034 0.000 1.139 211 S HN 0.690 nan 8.310 nan 0.000 0.472 212 E N -0.450 119.703 120.200 -0.078 0.000 2.314 212 E HA 0.765 5.115 4.350 0.000 0.000 0.272 212 E C -1.477 175.135 176.600 0.021 0.000 0.884 212 E CA -0.249 56.129 56.400 -0.037 0.000 0.753 212 E CB 2.429 32.099 29.700 -0.050 0.000 1.213 212 E HN 0.754 nan 8.360 nan 0.000 0.432 213 T N 2.974 117.561 114.554 0.055 0.000 2.903 213 T HA 0.579 4.929 4.350 0.000 0.000 0.299 213 T C -0.946 173.803 174.700 0.081 0.000 1.093 213 T CA -0.518 61.628 62.100 0.078 0.000 1.002 213 T CB 0.812 69.740 68.868 0.101 0.000 1.127 213 T HN 0.494 nan 8.240 nan 0.000 0.488 214 I N 1.397 122.027 120.570 0.098 0.000 2.740 214 I HA 0.830 5.000 4.170 0.000 0.000 0.303 214 I C -0.942 175.308 176.117 0.221 0.000 1.044 214 I CA -0.696 60.711 61.300 0.177 0.000 1.064 214 I CB 1.494 39.659 38.000 0.276 0.000 1.249 214 I HN 0.806 nan 8.210 nan 0.000 0.433 215 A N 6.136 129.094 122.820 0.231 0.000 2.566 215 A HA 0.905 5.225 4.320 0.000 0.000 0.292 215 A C -1.356 176.408 177.584 0.299 0.000 1.112 215 A CA -0.715 51.484 52.037 0.271 0.000 0.707 215 A CB 1.870 20.849 19.000 -0.035 0.000 1.302 215 A HN 0.765 nan 8.150 nan 0.000 0.409 216 R N -0.291 120.349 120.500 0.234 0.000 2.740 216 R HA 0.856 5.196 4.340 0.000 0.000 0.273 216 R C -1.273 174.882 176.300 -0.241 0.000 0.998 216 R CA -0.314 55.671 56.100 -0.191 0.000 0.900 216 R CB 1.781 31.529 30.300 -0.920 0.000 1.223 216 R HN 0.949 nan 8.270 nan 0.000 0.466 217 S N -0.102 115.342 115.700 -0.427 0.000 2.537 217 S HA 0.198 4.668 4.470 0.000 0.000 0.270 217 S C 0.236 174.677 174.600 -0.263 0.000 1.142 217 S CA -0.685 57.204 58.200 -0.518 0.000 0.870 217 S CB 1.852 64.320 63.200 -1.221 0.000 1.112 217 S HN 0.860 nan 8.310 nan 0.000 0.466 218 K N 1.301 121.595 120.400 -0.176 0.000 2.097 218 K HA 0.015 4.335 4.320 0.000 0.000 0.205 218 K C 0.786 177.464 176.600 0.130 0.000 1.050 218 K CA 1.566 57.831 56.287 -0.036 0.000 0.938 218 K CB -0.571 31.904 32.500 -0.042 0.000 0.718 218 K HN 0.627 nan 8.250 nan 0.000 0.442 219 T N -2.729 111.809 114.554 -0.025 0.000 2.950 219 T HA 0.305 4.655 4.350 0.000 0.000 0.288 219 T C 1.001 175.354 174.700 -0.580 0.000 1.035 219 T CA -1.006 61.017 62.100 -0.128 0.000 1.028 219 T CB 1.400 70.226 68.868 -0.070 0.000 1.109 219 T HN 0.164 nan 8.240 nan 0.000 0.514 220 I N 0.404 120.300 120.570 -1.122 0.000 2.493 220 I HA -0.146 4.024 4.170 0.000 0.000 0.254 220 I C 1.773 177.483 176.117 -0.678 0.000 1.160 220 I CA 1.109 61.648 61.300 -1.268 0.000 1.445 220 I CB -0.092 37.014 38.000 -1.491 0.000 1.086 220 I HN 0.692 nan 8.210 nan 0.000 0.433 221 H N 0.950 119.843 119.070 -0.294 0.000 2.551 221 H HA 0.213 4.770 4.556 0.001 0.000 0.266 221 H C 1.311 176.603 175.328 -0.059 0.000 0.977 221 H CA 0.749 56.725 56.048 -0.120 0.000 1.163 221 H CB -0.303 29.400 29.762 -0.099 0.000 1.381 221 H HN 0.492 nan 8.280 nan 0.000 0.581 222 G N 1.668 110.352 108.800 -0.195 0.000 2.681 222 G HA2 -0.215 3.745 3.960 0.000 0.000 0.220 222 G HA3 -0.215 3.745 3.960 0.000 0.000 0.220 222 G C -2.370 172.454 174.900 -0.127 0.000 1.353 222 G CA -0.597 44.330 45.100 -0.288 0.000 0.872 222 G HN 0.208 nan 8.290 nan 0.000 0.557 223 P HA 0.443 nan 4.420 nan 0.000 0.272 223 P C -0.949 176.295 177.300 -0.093 0.000 1.223 223 P CA 0.045 63.150 63.100 0.007 0.000 0.784 223 P CB 0.254 31.973 31.700 0.031 0.000 0.923 224 Y N -0.227 120.096 120.300 0.040 0.000 2.320 224 Y HA 0.223 4.773 4.550 0.000 0.000 0.334 224 Y C 1.291 177.237 175.900 0.076 0.000 1.055 224 Y CA -0.272 57.834 58.100 0.009 0.000 1.143 224 Y CB 1.017 39.415 38.460 -0.103 0.000 1.193 224 Y HN 0.386 nan 8.280 nan 0.000 0.477 225 E N 4.090 124.405 120.200 0.191 0.000 2.259 225 E HA 0.284 4.634 4.350 0.000 0.000 0.281 225 E C -0.856 175.916 176.600 0.286 0.000 1.037 225 E CA -0.388 56.143 56.400 0.219 0.000 0.854 225 E CB 0.569 30.412 29.700 0.239 0.000 1.051 225 E HN 0.593 nan 8.360 nan 0.000 0.409 226 I N 4.571 125.230 120.570 0.148 0.000 2.529 226 I HA -0.041 4.129 4.170 0.000 0.000 0.284 226 I C 0.849 176.822 176.117 -0.240 0.000 1.082 226 I CA -0.262 61.044 61.300 0.010 0.000 1.406 226 I CB 0.965 38.905 38.000 -0.099 0.000 1.405 226 I HN 0.579 nan 8.210 nan 0.000 0.548 227 Q N 8.197 127.666 119.800 -0.552 0.000 2.333 227 Q HA 0.045 4.385 4.340 0.000 0.000 0.299 227 Q C -1.976 173.652 176.000 -0.621 0.000 1.067 227 Q CA -1.077 53.951 55.803 -1.291 0.000 0.943 227 Q CB 0.288 28.479 28.738 -0.913 0.000 1.233 227 Q HN 0.401 nan 8.270 nan 0.000 0.401 228 P HA -0.172 nan 4.420 nan 0.000 0.218 228 P C 0.147 177.380 177.300 -0.111 0.000 1.149 228 P CA 1.397 64.354 63.100 -0.237 0.000 0.817 228 P CB 0.024 31.603 31.700 -0.202 0.000 0.785 229 D N -0.653 119.640 120.400 -0.180 0.000 2.460 229 D HA -0.042 4.598 4.640 0.000 0.000 0.229 229 D C 0.539 176.763 176.300 -0.127 0.000 1.170 229 D CA -1.047 52.868 54.000 -0.141 0.000 0.827 229 D CB -1.520 39.198 40.800 -0.136 0.000 0.973 229 D HN 0.284 nan 8.370 nan 0.000 0.496 230 Y N 0.457 120.664 120.300 -0.155 0.000 2.683 230 Y HA 0.350 4.900 4.550 0.001 0.000 0.340 230 Y C -2.195 173.669 175.900 -0.060 0.000 1.245 230 Y CA -1.985 56.050 58.100 -0.108 0.000 1.485 230 Y CB -0.356 38.049 38.460 -0.091 0.000 1.328 230 Y HN -0.161 nan 8.280 nan 0.000 0.603 231 P HA 0.032 nan 4.420 nan 0.000 0.277 231 P C 0.397 177.697 177.300 0.001 0.000 1.240 231 P CA -0.606 62.539 63.100 0.074 0.000 0.798 231 P CB 1.657 33.394 31.700 0.061 0.000 0.979 232 L N 1.872 123.095 121.223 0.000 0.000 2.042 232 L HA 0.002 4.342 4.340 0.000 0.000 0.210 232 L C 0.541 177.371 176.870 -0.068 0.000 1.076 232 L CA 2.007 56.818 54.840 -0.048 0.000 0.749 232 L CB -0.587 41.445 42.059 -0.046 0.000 0.893 232 L HN 0.367 nan 8.230 nan 0.000 0.432 233 L N -0.793 120.390 121.223 -0.066 0.000 2.470 233 L HA 0.645 4.985 4.340 0.000 0.000 0.268 233 L C -1.133 175.694 176.870 -0.073 0.000 0.964 233 L CA 0.155 54.929 54.840 -0.109 0.000 0.839 233 L CB 1.756 43.703 42.059 -0.187 0.000 1.276 233 L HN 0.027 nan 8.230 nan 0.000 0.403 234 S N 2.817 118.494 115.700 -0.039 0.000 2.602 234 S HA 0.656 5.126 4.470 0.000 0.000 0.301 234 S C -0.267 174.380 174.600 0.079 0.000 1.091 234 S CA 0.113 58.338 58.200 0.041 0.000 0.895 234 S CB 1.034 64.294 63.200 0.099 0.000 1.090 234 S HN 1.075 nan 8.310 nan 0.000 0.449 235 A N 3.262 126.158 122.820 0.127 0.000 2.423 235 A HA 0.262 4.582 4.320 0.000 0.000 0.246 235 A C 1.130 178.819 177.584 0.175 0.000 1.278 235 A CA -0.008 52.106 52.037 0.129 0.000 0.903 235 A CB -0.616 18.463 19.000 0.131 0.000 0.997 235 A HN 0.980 nan 8.150 nan 0.000 0.510 236 W N 1.505 122.839 121.300 0.056 0.000 2.338 236 W HA -0.168 4.492 4.660 0.000 0.000 0.304 236 W C 1.403 177.937 176.519 0.024 0.000 1.212 236 W CA 2.104 59.488 57.345 0.064 0.000 1.264 236 W CB 0.106 29.602 29.460 0.060 0.000 1.142 236 W HN 0.251 nan 8.180 nan 0.000 0.512 237 K N -0.067 120.231 120.400 -0.170 0.000 2.487 237 K HA -0.020 4.300 4.320 0.000 0.000 0.192 237 K C 0.027 176.468 176.600 -0.266 0.000 1.027 237 K CA 0.478 56.529 56.287 -0.392 0.000 1.054 237 K CB 0.035 32.411 32.500 -0.205 0.000 0.824 237 K HN -0.063 nan 8.250 nan 0.000 0.510 238 E N 1.510 121.615 120.200 -0.159 0.000 2.489 238 E HA 0.011 4.361 4.350 0.000 0.000 0.232 238 E C 0.776 177.302 176.600 -0.123 0.000 0.990 238 E CA -0.081 56.258 56.400 -0.102 0.000 0.768 238 E CB 1.449 31.133 29.700 -0.027 0.000 1.270 238 E HN -0.026 nan 8.360 nan 0.000 0.423 239 V N -0.359 119.410 119.914 -0.240 0.000 2.913 239 V HA -0.146 3.974 4.120 0.000 0.000 0.260 239 V C 1.043 176.890 176.094 -0.412 0.000 1.098 239 V CA 1.281 63.367 62.300 -0.356 0.000 1.121 239 V CB -0.530 31.009 31.823 -0.473 0.000 0.714 239 V HN 0.506 nan 8.190 nan 0.000 0.487 240 H N 0.046 119.090 119.070 -0.043 0.000 2.586 240 H HA 0.320 4.876 4.556 0.000 0.000 0.273 240 H C 0.809 176.138 175.328 0.003 0.000 0.997 240 H CA -0.220 55.814 56.048 -0.023 0.000 1.177 240 H CB -0.037 29.708 29.762 -0.028 0.000 1.471 240 H HN 0.559 nan 8.280 nan 0.000 0.538 241 N N 2.595 121.344 118.700 0.082 0.000 2.454 241 N HA -0.045 4.695 4.740 0.000 0.000 0.260 241 N C -1.706 173.865 175.510 0.102 0.000 1.218 241 N CA -1.229 51.873 53.050 0.087 0.000 0.904 241 N CB 1.637 40.169 38.487 0.074 0.000 1.065 241 N HN -0.037 nan 8.380 nan 0.000 0.462 242 P HA -0.080 nan 4.420 nan 0.000 0.216 242 P C -0.194 177.191 177.300 0.142 0.000 1.150 242 P CA 1.145 64.313 63.100 0.113 0.000 0.837 242 P CB 0.263 32.023 31.700 0.101 0.000 0.786 243 L N -0.047 121.263 121.223 0.146 0.000 2.264 243 L HA 0.242 4.583 4.340 0.000 0.000 0.289 243 L C 0.618 177.601 176.870 0.188 0.000 1.044 243 L CA -0.531 54.416 54.840 0.178 0.000 0.807 243 L CB 0.822 42.999 42.059 0.197 0.000 1.192 243 L HN -0.009 nan 8.230 nan 0.000 0.425 244 Q N 2.392 122.324 119.800 0.220 0.000 2.378 244 Q HA 0.363 4.703 4.340 0.000 0.000 0.276 244 Q C -0.285 175.848 176.000 0.221 0.000 1.083 244 Q CA -0.847 55.110 55.803 0.256 0.000 0.856 244 Q CB 1.930 30.903 28.738 0.391 0.000 1.383 244 Q HN 0.395 nan 8.270 nan 0.000 0.458 245 K N -0.818 119.709 120.400 0.212 0.000 3.071 245 K HA -0.155 4.165 4.320 0.000 0.000 0.265 245 K C -0.848 175.943 176.600 0.320 0.000 1.060 245 K CA 0.203 56.607 56.287 0.195 0.000 0.767 245 K CB -2.318 30.204 32.500 0.036 0.000 1.241 245 K HN 0.550 nan 8.250 nan 0.000 0.486 246 C N 1.179 120.603 119.300 0.207 0.000 2.464 246 C HA 0.611 5.071 4.460 0.000 0.000 0.370 246 C C 1.312 176.210 174.990 -0.152 0.000 1.267 246 C CA 0.341 59.417 59.018 0.097 0.000 1.781 246 C CB -0.114 27.595 27.740 -0.051 0.000 2.431 246 C HN 0.718 nan 8.230 nan 0.000 0.556 247 G N 0.934 109.581 108.800 -0.254 0.000 2.340 247 G HA2 0.427 4.387 3.960 0.000 0.000 0.299 247 G HA3 0.427 4.387 3.960 0.000 0.000 0.299 247 G C -0.546 174.239 174.900 -0.192 0.000 1.291 247 G CA -0.472 44.214 45.100 -0.690 0.000 0.841 247 G HN 0.732 nan 8.290 nan 0.000 0.500 248 H N -0.986 117.979 119.070 -0.176 0.000 2.765 248 H HA -0.045 4.511 4.556 0.000 0.000 0.332 248 H C 0.433 175.883 175.328 0.202 0.000 1.180 248 H CA 1.220 57.357 56.048 0.149 0.000 1.142 248 H CB -1.298 28.633 29.762 0.280 0.000 1.576 248 H HN 1.561 nan 8.280 nan 0.000 0.420 249 A N 1.658 124.605 122.820 0.213 0.000 2.256 249 A HA 0.779 5.099 4.320 0.000 0.000 0.318 249 A C 0.139 177.958 177.584 0.392 0.000 1.103 249 A CA 0.199 52.409 52.037 0.288 0.000 0.860 249 A CB 1.272 20.391 19.000 0.199 0.000 1.182 249 A HN 0.845 nan 8.150 nan 0.000 0.501 250 S N -0.573 115.329 115.700 0.336 0.000 2.541 250 S HA 0.615 5.085 4.470 0.000 0.000 0.271 250 S C -1.258 173.503 174.600 0.267 0.000 1.133 250 S CA -0.595 57.801 58.200 0.327 0.000 0.876 250 S CB 1.113 64.420 63.200 0.178 0.000 1.105 250 S HN 1.066 nan 8.310 nan 0.000 0.470 251 L N 2.272 123.634 121.223 0.231 0.000 2.309 251 L HA 0.878 5.218 4.340 0.000 0.000 0.282 251 L C -0.801 176.199 176.870 0.217 0.000 1.036 251 L CA -0.557 54.348 54.840 0.108 0.000 0.806 251 L CB 1.636 43.516 42.059 -0.299 0.000 1.220 251 L HN 0.803 nan 8.230 nan 0.000 0.429 252 V N 4.686 124.771 119.914 0.284 0.000 2.789 252 V HA 0.522 4.642 4.120 0.000 0.000 0.311 252 V C -0.941 175.185 176.094 0.055 0.000 1.073 252 V CA -0.524 61.918 62.300 0.236 0.000 0.921 252 V CB 2.132 34.148 31.823 0.322 0.000 1.009 252 V HN 0.910 nan 8.190 nan 0.000 0.426 253 E N 2.935 122.974 120.200 -0.267 0.000 2.166 253 E HA 0.524 4.874 4.350 0.000 0.000 0.275 253 E C -0.196 176.273 176.600 -0.218 0.000 0.941 253 E CA -0.458 55.495 56.400 -0.744 0.000 0.784 253 E CB 1.690 30.629 29.700 -1.267 0.000 1.115 253 E HN 0.920 nan 8.360 nan 0.000 0.399 254 T N 0.804 115.294 114.554 -0.107 0.000 2.788 254 T HA -0.027 4.323 4.350 0.000 0.000 0.287 254 T C 1.415 176.106 174.700 -0.015 0.000 1.007 254 T CA -0.453 61.700 62.100 0.088 0.000 1.005 254 T CB 1.170 70.129 68.868 0.152 0.000 1.012 254 T HN 0.580 nan 8.240 nan 0.000 0.530 255 Q N 1.138 120.954 119.800 0.028 0.000 2.297 255 Q HA -0.160 4.180 4.340 0.000 0.000 0.208 255 Q C 0.621 176.617 176.000 -0.006 0.000 0.981 255 Q CA 1.401 57.198 55.803 -0.010 0.000 0.876 255 Q CB -0.552 28.179 28.738 -0.011 0.000 0.921 255 Q HN 0.717 nan 8.270 nan 0.000 0.446 256 N N 0.338 119.044 118.700 0.010 0.000 2.235 256 N HA 0.167 4.907 4.740 0.000 0.000 0.209 256 N C 0.537 176.050 175.510 0.005 0.000 1.122 256 N CA 0.764 53.823 53.050 0.014 0.000 0.845 256 N CB 1.169 39.676 38.487 0.035 0.000 1.004 256 N HN 0.504 nan 8.380 nan 0.000 0.499 257 G N 1.004 109.772 108.800 -0.054 0.000 2.132 257 G HA2 -0.267 3.693 3.960 0.000 0.000 0.234 257 G HA3 -0.267 3.693 3.960 0.000 0.000 0.234 257 G C -0.086 174.767 174.900 -0.078 0.000 0.989 257 G CA -0.212 44.833 45.100 -0.092 0.000 0.676 257 G HN 0.366 nan 8.290 nan 0.000 0.522 258 Q N -1.317 118.457 119.800 -0.044 0.000 2.306 258 Q HA 0.534 4.875 4.340 0.000 0.000 0.241 258 Q C -0.469 175.475 176.000 -0.094 0.000 0.948 258 Q CA -0.235 55.614 55.803 0.076 0.000 0.886 258 Q CB 0.865 29.729 28.738 0.211 0.000 1.227 258 Q HN 0.394 nan 8.270 nan 0.000 0.457 259 W N 1.168 122.496 121.300 0.047 0.000 2.632 259 W HA 0.480 5.140 4.660 -0.000 0.000 0.328 259 W C -1.014 175.348 176.519 -0.263 0.000 1.044 259 W CA -0.266 57.112 57.345 0.056 0.000 1.225 259 W CB 0.997 30.565 29.460 0.179 0.000 1.396 259 W HN 0.497 nan 8.180 nan 0.000 0.499 260 Y N 2.030 122.497 120.300 0.278 0.000 2.581 260 Y HA 0.636 5.186 4.550 0.000 0.000 0.345 260 Y C -0.977 175.028 175.900 0.175 0.000 1.036 260 Y CA -1.350 56.853 58.100 0.172 0.000 1.042 260 Y CB 2.062 40.583 38.460 0.103 0.000 1.289 260 Y HN 0.178 nan 8.280 nan 0.000 0.471 261 L N 2.415 123.818 121.223 0.301 0.000 2.415 261 L HA 0.849 5.189 4.340 0.000 0.000 0.268 261 L C -0.701 176.326 176.870 0.262 0.000 0.984 261 L CA -0.414 54.567 54.840 0.235 0.000 0.853 261 L CB 0.907 43.056 42.059 0.149 0.000 1.215 261 L HN 0.702 nan 8.230 nan 0.000 0.419 262 A N 3.631 126.582 122.820 0.218 0.000 2.354 262 A HA 0.674 4.994 4.320 0.000 0.000 0.269 262 A C -0.782 176.925 177.584 0.204 0.000 1.109 262 A CA 0.164 52.278 52.037 0.129 0.000 0.800 262 A CB -0.020 19.024 19.000 0.073 0.000 1.045 262 A HN 0.996 nan 8.150 nan 0.000 0.489 263 H N -0.830 118.283 119.070 0.072 0.000 3.014 263 H HA 0.587 5.144 4.556 0.000 0.000 0.337 263 H C -0.922 174.453 175.328 0.078 0.000 1.320 263 H CA -1.065 55.039 56.048 0.094 0.000 1.128 263 H CB 0.255 30.058 29.762 0.068 0.000 1.862 263 H HN 0.767 nan 8.280 nan 0.000 0.536 264 L N -0.522 120.828 121.223 0.211 0.000 2.421 264 L HA 0.843 5.184 4.340 0.000 0.000 0.263 264 L C 0.050 177.072 176.870 0.252 0.000 1.122 264 L CA -0.126 54.803 54.840 0.148 0.000 0.804 264 L CB 1.502 43.669 42.059 0.180 0.000 1.150 264 L HN 0.948 nan 8.230 nan 0.000 0.457 265 T N 0.400 115.046 114.554 0.154 0.000 2.885 265 T HA 0.734 5.084 4.350 0.000 0.000 0.322 265 T C -0.591 174.199 174.700 0.151 0.000 1.387 265 T CA -0.071 62.147 62.100 0.196 0.000 1.041 265 T CB 1.162 70.145 68.868 0.191 0.000 1.287 265 T HN 1.191 nan 8.240 nan 0.000 0.491 266 G N 2.075 110.970 108.800 0.160 0.000 2.420 266 G HA2 0.658 4.618 3.960 0.000 0.000 0.331 266 G HA3 0.658 4.618 3.960 0.000 0.000 0.331 266 G C -1.010 174.027 174.900 0.228 0.000 1.168 266 G CA -0.760 44.442 45.100 0.170 0.000 0.936 266 G HN 0.732 nan 8.290 nan 0.000 0.479 267 R N 2.611 123.282 120.500 0.285 0.000 2.312 267 R HA 0.286 4.626 4.340 0.000 0.000 0.310 267 R C -2.515 174.010 176.300 0.374 0.000 1.064 267 R CA -1.453 54.849 56.100 0.336 0.000 0.983 267 R CB 1.999 32.553 30.300 0.424 0.000 1.139 267 R HN 0.383 nan 8.270 nan 0.000 0.536 268 P HA 0.055 nan 4.420 nan 0.000 0.274 268 P C 0.070 177.423 177.300 0.088 0.000 1.231 268 P CA -0.313 62.935 63.100 0.246 0.000 0.790 268 P CB 0.852 32.678 31.700 0.209 0.000 0.951 269 L N 3.372 124.662 121.223 0.113 0.000 2.499 269 L HA 0.088 4.428 4.340 0.000 0.000 0.281 269 L C -1.653 175.197 176.870 -0.034 0.000 1.234 269 L CA -1.377 53.439 54.840 -0.040 0.000 0.839 269 L CB -0.852 41.290 42.059 0.138 0.000 1.104 269 L HN 0.282 nan 8.230 nan 0.000 0.500 270 P HA 0.074 nan 4.420 nan 0.000 0.268 270 P C -0.640 176.605 177.300 -0.091 0.000 1.204 270 P CA -0.178 62.874 63.100 -0.080 0.000 0.768 270 P CB 0.645 32.287 31.700 -0.096 0.000 0.842 271 A N 5.629 128.385 122.820 -0.107 0.000 2.327 271 A HA 0.434 4.754 4.320 0.000 0.000 0.255 271 A C -1.959 175.401 177.584 -0.373 0.000 1.099 271 A CA -1.041 50.866 52.037 -0.216 0.000 0.801 271 A CB -1.404 17.503 19.000 -0.156 0.000 1.062 271 A HN 0.425 nan 8.150 nan 0.000 0.496 272 P HA 0.275 nan 4.420 nan 0.000 0.268 272 P C -0.227 176.762 177.300 -0.518 0.000 1.208 272 P CA 0.386 63.037 63.100 -0.749 0.000 0.777 272 P CB 0.344 31.258 31.700 -1.311 0.000 0.875 273 A N 2.230 124.894 122.820 -0.259 0.000 2.540 273 A HA 0.405 4.725 4.320 0.000 0.000 0.239 273 A C 1.554 179.160 177.584 0.037 0.000 1.061 273 A CA 0.721 52.701 52.037 -0.095 0.000 0.758 273 A CB -1.330 17.634 19.000 -0.060 0.000 0.991 273 A HN 0.908 nan 8.150 nan 0.000 0.502 274 G N 0.672 109.515 108.800 0.071 0.000 2.179 274 G HA2 -0.220 3.740 3.960 0.000 0.000 0.260 274 G HA3 -0.220 3.740 3.960 0.000 0.000 0.260 274 G C 0.014 175.028 174.900 0.190 0.000 0.977 274 G CA 0.339 45.510 45.100 0.118 0.000 0.641 274 G HN 0.637 nan 8.290 nan 0.000 0.533 275 F N 1.730 121.594 119.950 -0.144 0.000 2.410 275 F HA 0.505 5.032 4.527 0.000 0.000 0.334 275 F C -1.388 174.339 175.800 -0.122 0.000 1.134 275 F CA -2.613 55.259 58.000 -0.213 0.000 1.227 275 F CB 0.207 38.947 39.000 -0.433 0.000 1.194 275 F HN -0.145 nan 8.300 nan 0.000 0.571 276 P HA 0.058 nan 4.420 nan 0.000 0.267 276 P C 0.472 177.794 177.300 0.037 0.000 1.209 276 P CA 0.145 63.259 63.100 0.022 0.000 0.763 276 P CB 0.542 32.243 31.700 0.001 0.000 0.816 277 S N 3.642 119.341 115.700 -0.002 0.000 2.423 277 S HA -0.140 4.330 4.470 0.000 0.000 0.231 277 S C 1.459 175.965 174.600 -0.157 0.000 1.014 277 S CA 0.612 58.767 58.200 -0.075 0.000 0.965 277 S CB -0.387 62.765 63.200 -0.081 0.000 0.785 277 S HN 0.362 nan 8.310 nan 0.000 0.495 278 R N 1.186 121.613 120.500 -0.122 0.000 2.307 278 R HA 0.184 4.524 4.340 0.000 0.000 0.199 278 R C 0.598 176.819 176.300 -0.132 0.000 1.000 278 R CA 0.590 56.597 56.100 -0.156 0.000 1.023 278 R CB -0.079 30.142 30.300 -0.132 0.000 0.908 278 R HN 0.568 nan 8.270 nan 0.000 0.473 279 E N 1.001 121.154 120.200 -0.077 0.000 2.452 279 E HA 0.045 4.395 4.350 0.000 0.000 0.293 279 E C 0.560 177.058 176.600 -0.171 0.000 1.535 279 E CA -0.200 56.153 56.400 -0.078 0.000 1.816 279 E CB 0.321 30.041 29.700 0.033 0.000 1.494 279 E HN 0.213 nan 8.360 nan 0.000 0.464 280 R N 0.446 120.764 120.500 -0.303 0.000 2.081 280 R HA -0.169 4.171 4.340 0.000 0.000 0.235 280 R C 1.435 177.440 176.300 -0.491 0.000 1.131 280 R CA 1.204 56.961 56.100 -0.572 0.000 0.960 280 R CB 0.019 29.657 30.300 -1.104 0.000 0.856 280 R HN 0.145 nan 8.270 nan 0.000 0.436 281 E N 0.271 120.305 120.200 -0.277 0.000 2.265 281 E HA -0.175 4.175 4.350 0.000 0.000 0.196 281 E C 1.679 178.136 176.600 -0.239 0.000 0.996 281 E CA 1.056 57.385 56.400 -0.119 0.000 0.832 281 E CB 0.129 29.814 29.700 -0.026 0.000 0.756 281 E HN 0.275 nan 8.360 nan 0.000 0.491 282 Q N -1.452 118.124 119.800 -0.374 0.000 2.394 282 Q HA 0.123 4.463 4.340 0.000 0.000 0.218 282 Q C 0.999 176.610 176.000 -0.648 0.000 0.907 282 Q CA 0.848 56.334 55.803 -0.529 0.000 0.919 282 Q CB 0.518 28.785 28.738 -0.784 0.000 1.051 282 Q HN 0.338 nan 8.270 nan 0.000 0.538 283 H N -1.715 117.212 119.070 -0.238 0.000 3.233 283 H HA 0.546 5.102 4.556 0.000 0.000 0.263 283 H C -0.488 174.642 175.328 -0.330 0.000 1.168 283 H CA 0.245 56.194 56.048 -0.165 0.000 1.159 283 H CB 0.785 30.572 29.762 0.042 0.000 1.593 283 H HN 0.044 nan 8.280 nan 0.000 0.580 284 A N 1.488 124.051 122.820 -0.429 0.000 2.280 284 A HA 0.524 4.845 4.320 0.000 0.000 0.320 284 A C -1.034 176.389 177.584 -0.269 0.000 1.366 284 A CA -0.323 51.571 52.037 -0.239 0.000 0.938 284 A CB -0.429 18.403 19.000 -0.280 0.000 1.157 284 A HN 0.070 nan 8.150 nan 0.000 0.536 285 F N 1.039 121.118 119.950 0.215 0.000 2.458 285 F HA 0.403 4.931 4.527 0.000 0.000 0.336 285 F C 0.190 176.164 175.800 0.291 0.000 1.114 285 F CA -0.568 57.596 58.000 0.274 0.000 0.987 285 F CB 1.977 41.179 39.000 0.336 0.000 1.130 285 F HN 0.429 nan 8.300 nan 0.000 0.458 286 C N 5.328 124.889 119.300 0.435 0.000 2.357 286 C HA 0.239 4.699 4.460 0.000 0.000 0.300 286 C C -1.086 174.107 174.990 0.338 0.000 1.074 286 C CA -1.140 58.109 59.018 0.385 0.000 1.566 286 C CB -0.027 27.889 27.740 0.293 0.000 1.791 286 C HN 0.593 nan 8.230 nan 0.000 0.415 287 P HA -0.049 nan 4.420 nan 0.000 0.225 287 P C 0.926 178.296 177.300 0.117 0.000 1.156 287 P CA 1.117 64.328 63.100 0.184 0.000 0.787 287 P CB 0.230 32.057 31.700 0.211 0.000 0.802 288 L N -1.339 119.992 121.223 0.179 0.000 2.627 288 L HA 0.200 4.540 4.340 0.000 0.000 0.233 288 L C 1.581 178.516 176.870 0.107 0.000 1.144 288 L CA 0.311 55.196 54.840 0.075 0.000 0.892 288 L CB -1.340 40.678 42.059 -0.070 0.000 1.039 288 L HN 0.087 nan 8.230 nan 0.000 0.442 289 G N 1.446 110.343 108.800 0.161 0.000 2.564 289 G HA2 -0.314 3.646 3.960 0.000 0.000 0.273 289 G HA3 -0.314 3.646 3.960 0.000 0.000 0.273 289 G C -0.051 174.949 174.900 0.167 0.000 1.242 289 G CA -0.254 44.953 45.100 0.178 0.000 0.951 289 G HN 0.399 nan 8.290 nan 0.000 0.564 290 R N 1.135 121.740 120.500 0.175 0.000 2.294 290 R HA 0.532 4.872 4.340 0.000 0.000 0.319 290 R C 0.018 176.378 176.300 0.100 0.000 0.984 290 R CA -0.398 55.782 56.100 0.134 0.000 0.861 290 R CB 1.464 31.836 30.300 0.120 0.000 1.104 290 R HN 0.644 nan 8.270 nan 0.000 0.451 291 E N 0.767 120.996 120.200 0.048 0.000 2.281 291 E HA 0.344 4.694 4.350 0.000 0.000 0.257 291 E C -0.617 175.930 176.600 -0.088 0.000 0.971 291 E CA -0.872 55.508 56.400 -0.032 0.000 0.839 291 E CB 1.901 31.585 29.700 -0.026 0.000 1.238 291 E HN 0.284 nan 8.360 nan 0.000 0.412 292 T N 0.854 115.298 114.554 -0.184 0.000 2.771 292 T HA 0.587 4.937 4.350 0.000 0.000 0.281 292 T C -0.750 173.762 174.700 -0.314 0.000 0.982 292 T CA -0.524 61.421 62.100 -0.259 0.000 0.978 292 T CB 1.202 69.874 68.868 -0.326 0.000 0.930 292 T HN 0.507 nan 8.240 nan 0.000 0.447 293 A N 3.406 125.971 122.820 -0.424 0.000 2.350 293 A HA 0.932 5.253 4.320 0.000 0.000 0.318 293 A C -0.889 176.482 177.584 -0.356 0.000 1.132 293 A CA -0.813 50.983 52.037 -0.403 0.000 0.811 293 A CB 0.938 19.675 19.000 -0.437 0.000 1.313 293 A HN 0.825 nan 8.150 nan 0.000 0.454 294 I N 1.090 121.590 120.570 -0.116 0.000 2.466 294 I HA 0.314 4.484 4.170 0.000 0.000 0.289 294 I C -0.723 175.513 176.117 0.197 0.000 1.026 294 I CA -0.660 60.678 61.300 0.063 0.000 1.078 294 I CB 2.027 40.068 38.000 0.069 0.000 1.249 294 I HN 0.557 nan 8.210 nan 0.000 0.429 295 Q N 4.602 124.570 119.800 0.280 0.000 2.241 295 Q HA 0.490 4.830 4.340 0.000 0.000 0.262 295 Q C -0.725 175.398 176.000 0.205 0.000 1.014 295 Q CA -0.813 55.126 55.803 0.226 0.000 0.885 295 Q CB 2.522 31.358 28.738 0.163 0.000 1.311 295 Q HN 0.464 nan 8.270 nan 0.000 0.461 296 K N 1.183 121.620 120.400 0.061 0.000 2.110 296 K HA 0.459 4.779 4.320 0.000 0.000 0.263 296 K C -0.718 175.762 176.600 -0.199 0.000 0.975 296 K CA -0.477 55.666 56.287 -0.240 0.000 0.895 296 K CB 0.758 33.125 32.500 -0.221 0.000 1.060 296 K HN 0.414 nan 8.250 nan 0.000 0.448 297 I N 3.177 123.589 120.570 -0.262 0.000 2.474 297 I HA 0.297 4.467 4.170 0.000 0.000 0.294 297 I C -0.331 175.675 176.117 -0.186 0.000 1.005 297 I CA -0.508 60.657 61.300 -0.225 0.000 1.113 297 I CB 1.808 39.674 38.000 -0.223 0.000 1.289 297 I HN 0.751 nan 8.210 nan 0.000 0.436 298 E N 4.132 124.198 120.200 -0.224 0.000 2.256 298 E HA 0.417 4.767 4.350 0.000 0.000 0.267 298 E C -1.649 174.804 176.600 -0.245 0.000 0.892 298 E CA -0.607 55.725 56.400 -0.113 0.000 0.775 298 E CB 2.305 31.984 29.700 -0.036 0.000 1.207 298 E HN 0.337 nan 8.360 nan 0.000 0.420 299 W N 1.302 122.531 121.300 -0.118 0.000 2.551 299 W HA 0.355 5.016 4.660 0.000 0.000 0.330 299 W C -0.295 176.192 176.519 -0.054 0.000 1.063 299 W CA -0.319 56.945 57.345 -0.135 0.000 1.222 299 W CB 1.321 30.636 29.460 -0.242 0.000 1.349 299 W HN 0.229 nan 8.180 nan 0.000 0.536 300 Q N 2.534 122.465 119.800 0.219 0.000 2.269 300 Q HA 0.148 4.488 4.340 0.000 0.000 0.263 300 Q C -0.859 175.268 176.000 0.212 0.000 0.983 300 Q CA -0.704 55.199 55.803 0.168 0.000 0.777 300 Q CB 2.218 31.028 28.738 0.120 0.000 1.273 300 Q HN 0.557 nan 8.270 nan 0.000 0.440 301 D N 1.620 122.108 120.400 0.147 0.000 2.772 301 D HA -0.205 4.435 4.640 0.000 0.000 0.233 301 D C 0.680 177.001 176.300 0.035 0.000 1.143 301 D CA 1.561 55.634 54.000 0.122 0.000 0.700 301 D CB -0.946 39.976 40.800 0.204 0.000 1.076 301 D HN 1.168 nan 8.370 nan 0.000 0.430 302 G N -1.142 107.677 108.800 0.031 0.000 2.153 302 G HA2 -0.293 3.668 3.960 0.000 0.000 0.252 302 G HA3 -0.293 3.668 3.960 0.000 0.000 0.252 302 G C -0.108 174.771 174.900 -0.035 0.000 0.994 302 G CA 0.541 45.599 45.100 -0.071 0.000 0.698 302 G HN 0.398 nan 8.290 nan 0.000 0.521 303 W N 0.390 121.901 121.300 0.352 0.000 2.785 303 W HA 0.579 5.239 4.660 0.000 0.000 0.333 303 W C -2.020 174.366 176.519 -0.222 0.000 1.062 303 W CA -2.633 54.810 57.345 0.163 0.000 1.233 303 W CB 1.997 31.503 29.460 0.077 0.000 1.413 303 W HN -0.045 nan 8.180 nan 0.000 0.489 304 P HA 0.305 nan 4.420 nan 0.000 0.277 304 P C -0.954 176.081 177.300 -0.442 0.000 1.240 304 P CA -0.048 62.407 63.100 -1.075 0.000 0.798 304 P CB 1.914 32.812 31.700 -1.337 0.000 0.979 305 V N 2.566 122.238 119.914 -0.404 0.000 2.686 305 V HA 0.165 4.285 4.120 0.000 0.000 0.306 305 V C 0.158 176.133 176.094 -0.198 0.000 1.065 305 V CA -0.952 61.219 62.300 -0.214 0.000 0.894 305 V CB 2.326 34.074 31.823 -0.125 0.000 1.004 305 V HN 0.240 nan 8.190 nan 0.000 0.424 306 V N 5.032 124.860 119.914 -0.142 0.000 2.470 306 V HA 0.134 4.254 4.120 0.000 0.000 0.276 306 V C 0.432 176.482 176.094 -0.073 0.000 1.040 306 V CA -0.190 62.047 62.300 -0.105 0.000 1.008 306 V CB 1.360 33.133 31.823 -0.084 0.000 0.990 306 V HN 0.640 nan 8.190 nan 0.000 0.477 307 V N 5.599 125.474 119.914 -0.065 0.000 2.529 307 V HA 0.408 4.528 4.120 0.000 0.000 0.292 307 V C 1.428 177.514 176.094 -0.014 0.000 1.028 307 V CA 1.426 63.702 62.300 -0.039 0.000 1.074 307 V CB 0.249 32.051 31.823 -0.036 0.000 0.958 307 V HN 1.262 nan 8.190 nan 0.000 0.481 308 G N 3.140 111.934 108.800 -0.009 0.000 2.175 308 G HA2 0.177 4.137 3.960 0.000 0.000 0.244 308 G HA3 0.177 4.137 3.960 0.000 0.000 0.244 308 G C 0.740 175.638 174.900 -0.003 0.000 0.982 308 G CA -0.085 45.016 45.100 0.002 0.000 0.641 308 G HN 2.397 nan 8.290 nan 0.000 0.527 309 G N -1.036 107.754 108.800 -0.016 0.000 2.587 309 G HA2 0.371 4.332 3.960 0.000 0.000 0.686 309 G HA3 0.371 4.332 3.960 0.000 0.000 0.686 309 G C 0.512 175.396 174.900 -0.028 0.000 1.236 309 G CA 0.587 45.675 45.100 -0.021 0.000 0.820 309 G HN 1.538 nan 8.290 nan 0.000 0.645 310 Q N -0.082 119.697 119.800 -0.035 0.000 2.364 310 Q HA -0.176 4.164 4.340 0.000 0.000 0.209 310 Q C 2.030 178.006 176.000 -0.039 0.000 0.977 310 Q CA 1.879 57.655 55.803 -0.045 0.000 0.885 310 Q CB -0.104 28.610 28.738 -0.041 0.000 0.941 310 Q HN 0.795 nan 8.270 nan 0.000 0.464 311 Q N 1.557 121.349 119.800 -0.014 0.000 2.297 311 Q HA 0.058 4.398 4.340 0.000 0.000 0.204 311 Q C 0.647 176.652 176.000 0.008 0.000 0.962 311 Q CA 1.356 57.164 55.803 0.008 0.000 0.879 311 Q CB -0.318 28.435 28.738 0.024 0.000 0.947 311 Q HN 0.389 nan 8.270 nan 0.000 0.462 312 G N 0.608 109.408 108.800 0.000 0.000 2.879 312 G HA2 -0.122 3.838 3.960 0.000 0.000 0.686 312 G HA3 -0.122 3.838 3.960 0.000 0.000 0.686 312 G C -0.861 174.091 174.900 0.086 0.000 1.115 312 G CA -0.056 45.068 45.100 0.039 0.000 0.770 312 G HN 0.328 nan 8.290 nan 0.000 0.601 313 S N 1.026 116.786 115.700 0.100 0.000 2.621 313 S HA 0.640 5.110 4.470 0.000 0.000 0.302 313 S C 1.736 176.396 174.600 0.099 0.000 1.093 313 S CA -0.601 57.651 58.200 0.087 0.000 1.017 313 S CB 1.881 65.121 63.200 0.067 0.000 1.077 313 S HN 0.615 nan 8.310 nan 0.000 0.517 314 L N 0.883 122.155 121.223 0.083 0.000 2.044 314 L HA 0.108 4.448 4.340 0.000 0.000 0.205 314 L C 1.201 178.110 176.870 0.065 0.000 1.075 314 L CA 1.187 56.073 54.840 0.077 0.000 0.747 314 L CB -0.026 42.075 42.059 0.070 0.000 0.903 314 L HN 0.642 nan 8.230 nan 0.000 0.435 315 E N 0.455 120.691 120.200 0.060 0.000 2.133 315 E HA 0.422 4.772 4.350 0.000 0.000 0.274 315 E C -1.469 175.169 176.600 0.064 0.000 0.930 315 E CA -0.318 56.114 56.400 0.052 0.000 0.770 315 E CB 1.573 31.298 29.700 0.042 0.000 1.104 315 E HN -0.172 nan 8.360 nan 0.000 0.403 316 V N 4.316 124.274 119.914 0.074 0.000 2.638 316 V HA 0.156 4.277 4.120 0.000 0.000 0.306 316 V C -0.242 175.920 176.094 0.114 0.000 1.052 316 V CA -0.940 61.425 62.300 0.107 0.000 0.885 316 V CB 1.747 33.659 31.823 0.149 0.000 0.999 316 V HN 0.797 nan 8.190 nan 0.000 0.424 317 E N 3.245 123.521 120.200 0.126 0.000 2.498 317 E HA 0.270 4.621 4.350 0.000 0.000 0.252 317 E C 0.398 177.105 176.600 0.179 0.000 1.025 317 E CA -0.085 56.390 56.400 0.125 0.000 0.938 317 E CB 0.703 30.471 29.700 0.113 0.000 0.947 317 E HN 0.881 nan 8.360 nan 0.000 0.478 318 A N 6.390 129.258 122.820 0.080 0.000 2.483 318 A HA 0.238 4.558 4.320 0.000 0.000 0.238 318 A C -2.031 175.584 177.584 0.053 0.000 1.070 318 A CA -1.105 50.934 52.037 0.005 0.000 0.770 318 A CB -0.038 18.931 19.000 -0.051 0.000 1.008 318 A HN 0.605 nan 8.150 nan 0.000 0.497 319 P HA 0.070 nan 4.420 nan 0.000 0.272 319 P C -0.662 176.647 177.300 0.014 0.000 1.240 319 P CA -0.163 62.959 63.100 0.038 0.000 0.791 319 P CB 0.459 32.083 31.700 -0.127 0.000 0.978 320 D N 1.352 121.783 120.400 0.051 0.000 2.600 320 D HA 0.256 4.897 4.640 0.000 0.000 0.226 320 D C -0.649 175.658 176.300 0.010 0.000 1.119 320 D CA 0.277 54.295 54.000 0.029 0.000 1.051 320 D CB -1.191 39.635 40.800 0.043 0.000 1.106 320 D HN 0.202 nan 8.370 nan 0.000 0.491 321 L N 2.371 123.584 121.223 -0.016 0.000 2.409 321 L HA 0.510 4.850 4.340 0.000 0.000 0.262 321 L C -2.109 174.736 176.870 -0.042 0.000 0.992 321 L CA -2.205 52.621 54.840 -0.024 0.000 0.817 321 L CB 2.204 44.242 42.059 -0.035 0.000 1.350 321 L HN 0.055 nan 8.230 nan 0.000 0.411 322 P HA 0.130 nan 4.420 nan 0.000 0.268 322 P C -1.206 176.037 177.300 -0.095 0.000 1.205 322 P CA -0.238 62.824 63.100 -0.064 0.000 0.771 322 P CB 0.455 32.117 31.700 -0.063 0.000 0.858 323 Q N 1.492 121.228 119.800 -0.106 0.000 2.227 323 Q HA 0.431 4.771 4.340 0.000 0.000 0.245 323 Q C -0.414 175.428 176.000 -0.262 0.000 0.926 323 Q CA -0.496 55.231 55.803 -0.127 0.000 0.895 323 Q CB 1.282 29.998 28.738 -0.036 0.000 1.230 323 Q HN 0.293 nan 8.270 nan 0.000 0.450 324 Q N 1.615 121.171 119.800 -0.405 0.000 2.295 324 Q HA 0.197 4.537 4.340 0.000 0.000 0.259 324 Q C -1.607 173.697 176.000 -1.161 0.000 0.966 324 Q CA -0.108 55.264 55.803 -0.719 0.000 0.763 324 Q CB 1.393 29.690 28.738 -0.735 0.000 1.283 324 Q HN 0.481 nan 8.270 nan 0.000 0.445 325 E N 2.412 121.939 120.200 -1.122 0.000 2.318 325 E HA 0.392 4.742 4.350 0.000 0.000 0.265 325 E C -0.826 175.146 176.600 -1.048 0.000 1.069 325 E CA -0.325 55.416 56.400 -1.098 0.000 0.893 325 E CB 1.063 30.331 29.700 -0.720 0.000 1.076 325 E HN 0.495 nan 8.360 nan 0.000 0.414 326 W N -0.012 121.131 121.300 -0.263 0.000 2.761 326 W HA 0.522 5.182 4.660 0.000 0.000 0.340 326 W C -0.233 176.205 176.519 -0.135 0.000 1.072 326 W CA -1.041 56.147 57.345 -0.262 0.000 1.215 326 W CB 1.184 30.385 29.460 -0.433 0.000 1.420 326 W HN 0.487 nan 8.180 nan 0.000 0.519 327 A N 3.194 126.114 122.820 0.166 0.000 2.483 327 A HA 0.396 4.716 4.320 0.000 0.000 0.238 327 A C -2.119 175.543 177.584 0.129 0.000 1.070 327 A CA -0.833 51.266 52.037 0.103 0.000 0.770 327 A CB -0.657 18.399 19.000 0.093 0.000 1.008 327 A HN 0.419 nan 8.150 nan 0.000 0.497 328 P HA 0.131 nan 4.420 nan 0.000 0.267 328 P C 0.828 178.162 177.300 0.057 0.000 1.200 328 P CA 0.362 63.478 63.100 0.027 0.000 0.772 328 P CB 0.488 32.119 31.700 -0.115 0.000 0.855 329 T N -1.501 113.123 114.554 0.117 0.000 3.086 329 T HA 0.194 4.544 4.350 0.000 0.000 0.250 329 T C 0.213 175.006 174.700 0.156 0.000 1.074 329 T CA 0.022 62.198 62.100 0.126 0.000 0.988 329 T CB -0.803 68.136 68.868 0.118 0.000 0.988 329 T HN 0.530 nan 8.240 nan 0.000 0.530 330 Y N -1.003 119.288 120.300 -0.016 0.000 2.625 330 Y HA 0.797 5.347 4.550 0.000 0.000 0.338 330 Y C -1.293 174.603 175.900 -0.006 0.000 1.123 330 Y CA -1.526 56.549 58.100 -0.042 0.000 1.046 330 Y CB 1.189 39.584 38.460 -0.108 0.000 1.299 330 Y HN -0.072 nan 8.280 nan 0.000 0.464 331 E N 1.276 121.416 120.200 -0.101 0.000 2.191 331 E HA 0.136 4.486 4.350 0.000 0.000 0.274 331 E C 0.058 176.661 176.600 0.005 0.000 0.948 331 E CA -0.704 55.607 56.400 -0.148 0.000 0.802 331 E CB 2.372 32.045 29.700 -0.045 0.000 1.137 331 E HN 0.888 nan 8.360 nan 0.000 0.397 332 E N 2.730 122.902 120.200 -0.045 0.000 2.097 332 E HA -0.230 4.120 4.350 0.000 0.000 0.196 332 E C 0.417 177.089 176.600 0.120 0.000 1.000 332 E CA 1.198 57.655 56.400 0.095 0.000 0.804 332 E CB 0.314 30.016 29.700 0.003 0.000 0.740 332 E HN 0.244 nan 8.360 nan 0.000 0.454 333 R N 1.007 121.536 120.500 0.049 0.000 2.288 333 R HA 0.084 4.424 4.340 0.000 0.000 0.326 333 R C -1.437 174.884 176.300 0.035 0.000 0.959 333 R CA -0.518 55.606 56.100 0.040 0.000 0.834 333 R CB 0.995 31.265 30.300 -0.051 0.000 1.157 333 R HN -0.060 nan 8.270 nan 0.000 0.470 334 D N 3.038 123.469 120.400 0.051 0.000 2.380 334 D HA 0.053 4.693 4.640 0.000 0.000 0.230 334 D C -0.229 175.940 176.300 -0.218 0.000 1.154 334 D CA -0.149 53.797 54.000 -0.089 0.000 0.859 334 D CB 1.212 41.932 40.800 -0.134 0.000 1.045 334 D HN 0.522 nan 8.370 nan 0.000 0.495 335 D N 3.408 123.749 120.400 -0.097 0.000 2.336 335 D HA -0.033 4.607 4.640 0.000 0.000 0.229 335 D C 0.401 176.744 176.300 0.071 0.000 1.061 335 D CA -0.022 53.971 54.000 -0.012 0.000 0.875 335 D CB -0.123 40.689 40.800 0.019 0.000 0.904 335 D HN 0.553 nan 8.370 nan 0.000 0.525 336 F N 0.519 120.544 119.950 0.124 0.000 3.090 336 F HA -0.226 4.301 4.527 0.000 0.000 0.282 336 F C 0.560 176.407 175.800 0.077 0.000 0.923 336 F CA -0.010 58.050 58.000 0.099 0.000 0.977 336 F CB -1.203 37.850 39.000 0.088 0.000 0.954 336 F HN -0.008 nan 8.300 nan 0.000 0.695 337 D N 0.565 121.084 120.400 0.199 0.000 2.368 337 D HA 0.127 4.767 4.640 0.000 0.000 0.218 337 D C 0.648 177.030 176.300 0.136 0.000 1.112 337 D CA 0.493 54.581 54.000 0.147 0.000 0.834 337 D CB 0.348 41.207 40.800 0.098 0.000 0.953 337 D HN 0.406 nan 8.370 nan 0.000 0.505 338 K N 0.677 121.172 120.400 0.159 0.000 2.318 338 K HA 0.139 4.459 4.320 0.000 0.000 0.249 338 K C 0.250 176.941 176.600 0.153 0.000 0.942 338 K CA -0.667 55.702 56.287 0.137 0.000 0.808 338 K CB 1.873 34.447 32.500 0.124 0.000 1.189 338 K HN -0.220 nan 8.250 nan 0.000 0.428 339 D N -0.224 120.252 120.400 0.128 0.000 2.340 339 D HA -0.029 4.611 4.640 0.000 0.000 0.220 339 D C -0.273 176.107 176.300 0.134 0.000 1.039 339 D CA 0.162 54.241 54.000 0.131 0.000 0.866 339 D CB 0.194 41.062 40.800 0.113 0.000 0.913 339 D HN 0.170 nan 8.370 nan 0.000 0.523 340 T N 1.418 116.047 114.554 0.125 0.000 2.758 340 T HA 0.314 4.665 4.350 0.000 0.000 0.285 340 T C -0.215 174.554 174.700 0.114 0.000 0.981 340 T CA -0.758 61.410 62.100 0.113 0.000 0.965 340 T CB 1.511 70.436 68.868 0.094 0.000 0.927 340 T HN -0.007 nan 8.240 nan 0.000 0.448 341 L N 4.653 125.914 121.223 0.064 0.000 2.499 341 L HA 0.146 4.486 4.340 0.000 0.000 0.273 341 L C 0.906 177.856 176.870 0.133 0.000 1.195 341 L CA 0.045 54.911 54.840 0.044 0.000 0.882 341 L CB 0.071 41.982 42.059 -0.247 0.000 1.133 341 L HN 0.599 nan 8.230 nan 0.000 0.483 342 N N 3.960 122.812 118.700 0.254 0.000 2.353 342 N HA -0.162 4.578 4.740 0.000 0.000 0.248 342 N C 1.367 176.900 175.510 0.039 0.000 1.240 342 N CA 0.328 53.450 53.050 0.120 0.000 0.862 342 N CB 0.448 38.944 38.487 0.015 0.000 1.086 342 N HN 0.847 nan 8.380 nan 0.000 0.453 343 I N 3.398 123.967 120.570 -0.002 0.000 2.530 343 I HA -0.263 3.907 4.170 0.000 0.000 0.257 343 I C 1.373 177.451 176.117 -0.064 0.000 1.179 343 I CA 1.045 62.340 61.300 -0.009 0.000 1.440 343 I CB -0.045 37.964 38.000 0.016 0.000 1.087 343 I HN 0.540 nan 8.210 nan 0.000 0.440 344 N N 0.081 118.667 118.700 -0.191 0.000 2.467 344 N HA 0.004 4.745 4.740 0.000 0.000 0.184 344 N C -0.028 175.247 175.510 -0.391 0.000 1.106 344 N CA 0.425 53.273 53.050 -0.336 0.000 0.892 344 N CB 0.129 38.314 38.487 -0.503 0.000 0.969 344 N HN 0.240 nan 8.380 nan 0.000 0.454 345 F N 1.214 121.047 119.950 -0.195 0.000 2.385 345 F HA 0.285 4.812 4.527 0.000 0.000 0.336 345 F C 0.804 176.510 175.800 -0.156 0.000 1.100 345 F CA -0.649 57.227 58.000 -0.207 0.000 1.116 345 F CB 1.191 40.048 39.000 -0.239 0.000 1.166 345 F HN -0.281 nan 8.300 nan 0.000 0.511 346 Q N 0.725 120.610 119.800 0.143 0.000 2.458 346 Q HA 0.468 4.808 4.340 0.000 0.000 0.282 346 Q C -0.731 175.400 176.000 0.219 0.000 1.106 346 Q CA -1.087 54.812 55.803 0.159 0.000 0.814 346 Q CB 2.723 31.602 28.738 0.236 0.000 1.425 346 Q HN 0.716 nan 8.270 nan 0.000 0.437 347 T N -1.973 112.719 114.554 0.231 0.000 2.948 347 T HA 0.629 4.979 4.350 0.000 0.000 0.285 347 T C -0.162 174.555 174.700 0.029 0.000 1.019 347 T CA -0.862 61.311 62.100 0.122 0.000 1.013 347 T CB 0.599 69.534 68.868 0.113 0.000 1.117 347 T HN 0.363 nan 8.240 nan 0.000 0.533 348 L N 2.358 123.414 121.223 -0.278 0.000 2.278 348 L HA 0.447 4.788 4.340 0.000 0.000 0.287 348 L C 1.347 178.058 176.870 -0.265 0.000 1.072 348 L CA -0.434 54.100 54.840 -0.510 0.000 0.819 348 L CB 0.320 41.991 42.059 -0.647 0.000 1.176 348 L HN 0.858 nan 8.230 nan 0.000 0.435 349 R N 1.283 121.674 120.500 -0.182 0.000 3.594 349 R HA -0.249 4.091 4.340 0.000 0.000 0.317 349 R C 0.150 176.315 176.300 -0.224 0.000 0.681 349 R CA 2.076 58.097 56.100 -0.132 0.000 1.656 349 R CB -1.338 28.836 30.300 -0.209 0.000 1.720 349 R HN 0.720 nan 8.270 nan 0.000 0.480 350 I N -1.621 118.729 120.570 -0.367 0.000 2.846 350 I HA 0.642 4.812 4.170 0.000 0.000 0.307 350 I C -2.665 172.965 176.117 -0.813 0.000 1.053 350 I CA -3.000 57.926 61.300 -0.622 0.000 1.050 350 I CB 2.203 40.010 38.000 -0.321 0.000 1.239 350 I HN -0.291 nan 8.210 nan 0.000 0.439 351 P HA 0.071 nan 4.420 nan 0.000 0.269 351 P C -0.821 176.441 177.300 -0.064 0.000 1.215 351 P CA 0.111 62.960 63.100 -0.418 0.000 0.780 351 P CB 0.238 31.803 31.700 -0.224 0.000 0.898 352 F N 2.676 122.613 119.950 -0.020 0.000 2.538 352 F HA 0.320 4.847 4.527 0.000 0.000 0.371 352 F C 0.521 176.325 175.800 0.008 0.000 1.087 352 F CA 0.903 58.899 58.000 -0.006 0.000 1.250 352 F CB 0.085 39.092 39.000 0.012 0.000 1.110 352 F HN 0.381 nan 8.300 nan 0.000 0.570 353 S N 3.098 118.413 115.700 -0.640 0.000 2.656 353 S HA 0.304 4.774 4.470 0.000 0.000 0.273 353 S C 0.330 174.627 174.600 -0.505 0.000 1.168 353 S CA -0.682 57.272 58.200 -0.411 0.000 0.817 353 S CB 1.414 64.506 63.200 -0.181 0.000 1.146 353 S HN 0.572 nan 8.310 nan 0.000 0.475 354 E N 0.172 120.228 120.200 -0.240 0.000 2.265 354 E HA -0.121 4.229 4.350 0.000 0.000 0.196 354 E C 1.561 178.131 176.600 -0.051 0.000 0.996 354 E CA 1.663 57.989 56.400 -0.124 0.000 0.832 354 E CB -0.407 29.261 29.700 -0.053 0.000 0.756 354 E HN 0.786 nan 8.360 nan 0.000 0.491 355 H N -0.527 118.447 119.070 -0.160 0.000 2.387 355 H HA -0.034 4.522 4.556 0.000 0.000 0.299 355 H C 1.609 176.924 175.328 -0.021 0.000 1.090 355 H CA 1.837 57.811 56.048 -0.123 0.000 1.332 355 H CB 0.056 29.744 29.762 -0.123 0.000 1.386 355 H HN 0.188 nan 8.280 nan 0.000 0.516 356 L N -1.478 119.702 121.223 -0.071 0.000 2.202 356 L HA 0.269 4.609 4.340 0.000 0.000 0.205 356 L C 1.213 178.085 176.870 0.004 0.000 1.083 356 L CA 0.498 55.303 54.840 -0.059 0.000 0.790 356 L CB 0.022 42.033 42.059 -0.080 0.000 0.942 356 L HN 0.456 nan 8.230 nan 0.000 0.452 357 G N -1.391 107.335 108.800 -0.124 0.000 2.342 357 G HA2 0.376 4.336 3.960 0.000 0.000 0.297 357 G HA3 0.376 4.336 3.960 0.000 0.000 0.297 357 G C -1.771 173.102 174.900 -0.046 0.000 1.313 357 G CA -0.121 44.925 45.100 -0.091 0.000 0.830 357 G HN -0.150 nan 8.290 nan 0.000 0.506 358 S N -1.410 114.323 115.700 0.054 0.000 2.543 358 S HA 0.520 4.990 4.470 0.000 0.000 0.271 358 S C 0.078 174.749 174.600 0.119 0.000 1.148 358 S CA -0.589 57.684 58.200 0.122 0.000 0.914 358 S CB 1.435 64.711 63.200 0.127 0.000 1.096 358 S HN 0.673 nan 8.310 nan 0.000 0.471 359 L N 3.320 124.638 121.223 0.158 0.000 2.607 359 L HA 0.191 4.531 4.340 0.000 0.000 0.228 359 L C 2.057 179.005 176.870 0.130 0.000 1.123 359 L CA 0.820 55.735 54.840 0.124 0.000 0.890 359 L CB 0.141 42.284 42.059 0.140 0.000 1.103 359 L HN 0.896 nan 8.230 nan 0.000 0.468 360 T N -5.030 109.596 114.554 0.119 0.000 2.990 360 T HA 0.202 4.552 4.350 0.000 0.000 0.250 360 T C 1.830 176.587 174.700 0.095 0.000 1.041 360 T CA 0.508 62.672 62.100 0.105 0.000 1.010 360 T CB 0.332 69.256 68.868 0.093 0.000 1.003 360 T HN 0.113 nan 8.240 nan 0.000 0.499 361 A N 1.885 124.762 122.820 0.094 0.000 1.933 361 A HA 0.140 4.460 4.320 0.000 0.000 0.218 361 A C 1.801 179.422 177.584 0.063 0.000 1.175 361 A CA 0.873 52.960 52.037 0.084 0.000 0.628 361 A CB -0.306 18.759 19.000 0.108 0.000 0.814 361 A HN 0.479 nan 8.150 nan 0.000 0.444 362 R N -0.147 120.398 120.500 0.075 0.000 2.734 362 R HA 0.294 4.634 4.340 0.000 0.000 0.268 362 R C -3.163 173.254 176.300 0.194 0.000 1.785 362 R CA -1.911 54.236 56.100 0.078 0.000 1.461 362 R CB 0.949 31.228 30.300 -0.035 0.000 1.308 362 R HN 0.072 nan 8.270 nan 0.000 0.586 363 P HA 0.049 nan 4.420 nan 0.000 0.265 363 P C 0.550 178.023 177.300 0.288 0.000 1.187 363 P CA 1.260 64.479 63.100 0.199 0.000 0.766 363 P CB 0.873 32.659 31.700 0.144 0.000 0.820 364 G N 0.432 109.384 108.800 0.253 0.000 2.176 364 G HA2 -0.230 3.731 3.960 0.000 0.000 0.253 364 G HA3 -0.230 3.731 3.960 0.000 0.000 0.253 364 G C -0.231 174.708 174.900 0.064 0.000 0.979 364 G CA -0.440 44.773 45.100 0.189 0.000 0.641 364 G HN 0.409 nan 8.290 nan 0.000 0.530 365 F N -1.003 119.047 119.950 0.167 0.000 2.576 365 F HA 0.703 5.230 4.527 0.000 0.000 0.313 365 F C 0.007 175.794 175.800 -0.022 0.000 1.078 365 F CA -1.306 56.773 58.000 0.131 0.000 0.921 365 F CB 1.782 40.824 39.000 0.070 0.000 1.232 365 F HN 0.045 nan 8.300 nan 0.000 0.459 366 L N 3.728 124.877 121.223 -0.123 0.000 2.283 366 L HA 0.445 4.785 4.340 0.000 0.000 0.287 366 L C -0.005 176.841 176.870 -0.041 0.000 1.073 366 L CA -0.195 54.426 54.840 -0.364 0.000 0.822 366 L CB 0.411 41.790 42.059 -1.133 0.000 1.186 366 L HN 0.626 nan 8.230 nan 0.000 0.436 367 R N 5.716 126.180 120.500 -0.059 0.000 2.202 367 R HA 0.515 4.855 4.340 0.000 0.000 0.334 367 R C -1.398 174.727 176.300 -0.292 0.000 1.036 367 R CA -0.448 55.556 56.100 -0.160 0.000 0.878 367 R CB 0.420 30.569 30.300 -0.252 0.000 1.067 367 R HN 0.751 nan 8.270 nan 0.000 0.457 368 L N 5.404 126.515 121.223 -0.186 0.000 2.317 368 L HA 0.393 4.733 4.340 0.000 0.000 0.281 368 L C -0.780 175.887 176.870 -0.338 0.000 1.024 368 L CA -1.020 53.695 54.840 -0.210 0.000 0.810 368 L CB 1.392 43.458 42.059 0.012 0.000 1.240 368 L HN 0.623 nan 8.230 nan 0.000 0.427 369 Y N 0.571 120.862 120.300 -0.016 0.000 2.327 369 Y HA 0.347 4.897 4.550 0.000 0.000 0.336 369 Y C 1.133 177.000 175.900 -0.054 0.000 1.035 369 Y CA -0.629 57.442 58.100 -0.049 0.000 1.165 369 Y CB 1.342 39.721 38.460 -0.135 0.000 1.181 369 Y HN 0.634 nan 8.280 nan 0.000 0.494 370 G N 4.594 113.477 108.800 0.137 0.000 2.313 370 G HA2 0.310 4.270 3.960 0.000 0.000 0.250 370 G HA3 0.310 4.270 3.960 0.000 0.000 0.250 370 G C 0.172 175.082 174.900 0.018 0.000 1.281 370 G CA -0.429 44.714 45.100 0.071 0.000 0.917 370 G HN 0.525 nan 8.290 nan 0.000 0.501 371 R N 1.417 121.910 120.500 -0.011 0.000 3.361 371 R HA 0.348 4.688 4.340 0.000 0.000 0.188 371 R C 0.272 176.565 176.300 -0.011 0.000 1.441 371 R CA -0.756 55.334 56.100 -0.018 0.000 0.810 371 R CB -0.130 30.158 30.300 -0.020 0.000 1.658 371 R HN 0.662 nan 8.270 nan 0.000 0.483 372 E N 1.236 121.439 120.200 0.005 0.000 2.369 372 E HA 0.152 4.502 4.350 0.000 0.000 0.255 372 E C 0.079 176.663 176.600 -0.025 0.000 1.172 372 E CA -0.248 56.155 56.400 0.005 0.000 0.932 372 E CB 0.568 30.293 29.700 0.042 0.000 1.040 372 E HN 0.488 nan 8.360 nan 0.000 0.454 373 S N 0.384 116.070 115.700 -0.022 0.000 2.606 373 S HA 0.042 4.512 4.470 0.000 0.000 0.257 373 S C 1.164 175.715 174.600 -0.081 0.000 1.327 373 S CA -0.485 57.676 58.200 -0.064 0.000 0.984 373 S CB 0.331 63.511 63.200 -0.034 0.000 0.941 373 S HN 0.530 nan 8.310 nan 0.000 0.576 374 L N 0.582 121.685 121.223 -0.200 0.000 2.261 374 L HA -0.141 4.199 4.340 0.000 0.000 0.216 374 L C 2.847 179.774 176.870 0.094 0.000 1.114 374 L CA 1.317 55.989 54.840 -0.281 0.000 0.777 374 L CB -0.551 40.872 42.059 -1.059 0.000 0.910 374 L HN 0.757 nan 8.230 nan 0.000 0.440 375 Q N -1.216 118.702 119.800 0.196 0.000 2.378 375 Q HA -0.014 4.326 4.340 0.000 0.000 0.205 375 Q C 1.016 177.144 176.000 0.214 0.000 0.954 375 Q CA 0.089 56.075 55.803 0.305 0.000 0.901 375 Q CB 0.240 29.133 28.738 0.259 0.000 0.981 375 Q HN 0.278 nan 8.270 nan 0.000 0.483 376 S N 0.514 116.303 115.700 0.148 0.000 2.548 376 S HA 0.093 4.563 4.470 0.000 0.000 0.277 376 S C 0.524 175.195 174.600 0.119 0.000 1.315 376 S CA -0.309 57.989 58.200 0.164 0.000 1.050 376 S CB 0.627 63.916 63.200 0.147 0.000 0.918 376 S HN 0.118 nan 8.310 nan 0.000 0.497 377 K N 3.446 123.912 120.400 0.111 0.000 2.437 377 K HA 0.150 4.470 4.320 0.000 0.000 0.198 377 K C -0.163 176.143 176.600 -0.490 0.000 1.024 377 K CA 0.276 56.459 56.287 -0.173 0.000 1.148 377 K CB 0.171 32.522 32.500 -0.249 0.000 0.860 377 K HN 0.557 nan 8.250 nan 0.000 0.515 378 F N -0.101 119.831 119.950 -0.029 0.000 2.432 378 F HA 0.115 4.642 4.527 0.000 0.000 0.247 378 F C 0.816 176.584 175.800 -0.054 0.000 0.972 378 F CA -0.006 57.969 58.000 -0.042 0.000 1.083 378 F CB 0.389 39.372 39.000 -0.029 0.000 1.285 378 F HN -0.367 nan 8.300 nan 0.000 0.693 379 T N 2.107 116.764 114.554 0.172 0.000 3.241 379 T HA 0.291 4.642 4.350 0.000 0.000 0.387 379 T C -0.710 174.024 174.700 0.057 0.000 1.451 379 T CA -0.439 61.717 62.100 0.092 0.000 1.363 379 T CB 0.357 69.305 68.868 0.133 0.000 1.074 379 T HN 0.054 nan 8.240 nan 0.000 0.598 380 Q N 1.640 121.445 119.800 0.008 0.000 2.257 380 Q HA 0.603 4.943 4.340 0.000 0.000 0.255 380 Q C -0.181 175.824 176.000 0.009 0.000 0.920 380 Q CA -0.707 55.092 55.803 -0.007 0.000 0.927 380 Q CB 1.833 30.551 28.738 -0.033 0.000 1.229 380 Q HN 0.663 nan 8.270 nan 0.000 0.433 381 A N 3.942 126.764 122.820 0.004 0.000 2.922 381 A HA 0.187 4.507 4.320 0.000 0.000 0.298 381 A C -0.872 176.724 177.584 0.020 0.000 1.588 381 A CA 0.098 52.146 52.037 0.017 0.000 1.288 381 A CB -0.448 18.551 19.000 -0.002 0.000 1.130 381 A HN 0.797 nan 8.150 nan 0.000 0.557 382 H N 1.894 120.898 119.070 -0.109 0.000 3.083 382 H HA 0.527 5.083 4.556 0.000 0.000 0.339 382 H C -1.244 173.994 175.328 -0.149 0.000 1.020 382 H CA -0.850 55.094 56.048 -0.174 0.000 1.360 382 H CB 1.192 30.809 29.762 -0.242 0.000 1.811 382 H HN 0.642 nan 8.280 nan 0.000 0.493 383 I N 2.427 122.964 120.570 -0.055 0.000 2.646 383 I HA 0.949 5.119 4.170 0.000 0.000 0.299 383 I C -1.188 174.840 176.117 -0.150 0.000 1.036 383 I CA -0.726 60.444 61.300 -0.217 0.000 1.074 383 I CB 2.086 39.766 38.000 -0.533 0.000 1.258 383 I HN 0.570 nan 8.210 nan 0.000 0.430 384 A N 4.139 126.956 122.820 -0.004 0.000 2.609 384 A HA 0.923 5.243 4.320 0.000 0.000 0.291 384 A C -1.194 176.546 177.584 0.259 0.000 1.096 384 A CA -0.978 51.144 52.037 0.142 0.000 0.684 384 A CB 1.877 20.936 19.000 0.098 0.000 1.282 384 A HN 0.957 nan 8.150 nan 0.000 0.412 385 R N 0.154 120.747 120.500 0.156 0.000 2.795 385 R HA 0.771 5.111 4.340 0.000 0.000 0.275 385 R C -0.820 175.192 176.300 -0.480 0.000 0.981 385 R CA -0.800 55.167 56.100 -0.222 0.000 0.917 385 R CB 0.977 30.937 30.300 -0.568 0.000 1.202 385 R HN 0.620 nan 8.270 nan 0.000 0.469 386 R N 1.059 121.016 120.500 -0.905 0.000 2.590 386 R HA 0.083 4.423 4.340 0.000 0.000 0.274 386 R C -0.541 175.461 176.300 -0.496 0.000 1.061 386 R CA -0.050 55.442 56.100 -1.014 0.000 1.081 386 R CB 0.364 30.180 30.300 -0.807 0.000 0.984 386 R HN 0.486 nan 8.270 nan 0.000 0.448 387 W N 2.509 123.507 121.300 -0.504 0.000 2.308 387 W HA 0.051 4.711 4.660 0.000 0.000 0.324 387 W C 0.711 177.046 176.519 -0.306 0.000 1.387 387 W CA -0.002 57.152 57.345 -0.318 0.000 1.250 387 W CB 0.144 29.627 29.460 0.038 0.000 1.257 387 W HN 0.580 nan 8.180 nan 0.000 0.554 388 Q N 1.528 121.282 119.800 -0.077 0.000 2.127 388 Q HA 0.162 4.502 4.340 0.000 0.000 0.222 388 Q C 0.222 176.199 176.000 -0.038 0.000 0.794 388 Q CA -0.020 55.737 55.803 -0.076 0.000 1.010 388 Q CB 1.249 29.914 28.738 -0.122 0.000 1.170 388 Q HN 0.339 nan 8.270 nan 0.000 0.479 389 S N -1.346 114.359 115.700 0.009 0.000 2.579 389 S HA 0.430 4.900 4.470 0.000 0.000 0.272 389 S C -0.548 174.085 174.600 0.055 0.000 1.141 389 S CA -0.598 57.602 58.200 -0.001 0.000 0.843 389 S CB 0.594 63.858 63.200 0.105 0.000 1.122 389 S HN 0.193 nan 8.310 nan 0.000 0.468 390 F N 1.727 121.826 119.950 0.249 0.000 2.661 390 F HA 0.291 4.818 4.527 0.000 0.000 0.298 390 F C 0.676 176.525 175.800 0.081 0.000 1.137 390 F CA 0.124 58.253 58.000 0.215 0.000 1.454 390 F CB 0.134 39.235 39.000 0.169 0.000 1.103 390 F HN 0.426 nan 8.300 nan 0.000 0.577 391 N N 0.030 118.857 118.700 0.213 0.000 2.549 391 N HA 0.422 5.162 4.740 0.000 0.000 0.281 391 N C -1.262 174.265 175.510 0.029 0.000 1.084 391 N CA -0.475 52.594 53.050 0.031 0.000 0.862 391 N CB 1.531 40.049 38.487 0.052 0.000 1.333 391 N HN 0.034 nan 8.380 nan 0.000 0.523 392 F N -1.409 118.411 119.950 -0.216 0.000 2.713 392 F HA 0.626 5.153 4.527 0.000 0.000 0.311 392 F C -1.689 173.936 175.800 -0.292 0.000 1.141 392 F CA -1.118 56.690 58.000 -0.319 0.000 0.939 392 F CB 1.404 40.099 39.000 -0.507 0.000 1.325 392 F HN 0.007 nan 8.300 nan 0.000 0.453 393 D N 1.467 121.836 120.400 -0.052 0.000 2.248 393 D HA 0.721 5.361 4.640 0.000 0.000 0.246 393 D C -0.870 175.483 176.300 0.088 0.000 1.027 393 D CA -0.159 53.800 54.000 -0.068 0.000 0.853 393 D CB 2.022 42.754 40.800 -0.115 0.000 1.243 393 D HN 0.982 nan 8.370 nan 0.000 0.462 394 A N 0.694 123.586 122.820 0.119 0.000 2.515 394 A HA 0.942 5.262 4.320 0.000 0.000 0.296 394 A C -0.230 177.366 177.584 0.020 0.000 1.094 394 A CA -0.431 51.660 52.037 0.090 0.000 0.718 394 A CB 2.191 21.356 19.000 0.275 0.000 1.307 394 A HN 0.595 nan 8.150 nan 0.000 0.408 395 G N -1.174 107.552 108.800 -0.124 0.000 2.559 395 G HA2 0.694 4.654 3.960 0.000 0.000 0.291 395 G HA3 0.694 4.654 3.960 0.000 0.000 0.291 395 G C -0.946 173.965 174.900 0.018 0.000 1.424 395 G CA 0.434 45.581 45.100 0.079 0.000 0.786 395 G HN 1.323 nan 8.290 nan 0.000 0.485 396 T N -1.509 113.135 114.554 0.149 0.000 2.731 396 T HA 0.775 5.126 4.350 0.000 0.000 0.300 396 T C -0.902 173.597 174.700 -0.334 0.000 1.283 396 T CA 0.421 62.435 62.100 -0.143 0.000 1.005 396 T CB 1.404 70.442 68.868 0.283 0.000 1.420 396 T HN 1.826 nan 8.240 nan 0.000 0.503 397 S N 0.378 115.737 115.700 -0.568 0.000 2.548 397 S HA 0.850 5.320 4.470 0.000 0.000 0.286 397 S C -1.387 173.098 174.600 -0.192 0.000 1.098 397 S CA -0.699 57.269 58.200 -0.387 0.000 0.930 397 S CB 1.651 64.486 63.200 -0.609 0.000 1.070 397 S HN 0.849 nan 8.310 nan 0.000 0.480 398 V N 1.295 121.045 119.914 -0.273 0.000 2.841 398 V HA 0.557 4.677 4.120 0.000 0.000 0.310 398 V C -1.475 174.477 176.094 -0.237 0.000 1.090 398 V CA -0.615 61.439 62.300 -0.410 0.000 0.930 398 V CB 2.046 33.515 31.823 -0.591 0.000 1.014 398 V HN 1.070 nan 8.190 nan 0.000 0.425 399 E N 5.638 125.721 120.200 -0.196 0.000 2.109 399 E HA 0.499 4.849 4.350 0.000 0.000 0.278 399 E C -1.663 174.946 176.600 0.015 0.000 0.954 399 E CA -0.278 56.072 56.400 -0.084 0.000 0.779 399 E CB 1.993 31.638 29.700 -0.092 0.000 1.093 399 E HN 0.449 nan 8.360 nan 0.000 0.401 400 F N 0.971 120.837 119.950 -0.141 0.000 2.615 400 F HA 0.240 4.768 4.527 0.000 0.000 0.312 400 F C -0.856 174.911 175.800 -0.055 0.000 1.119 400 F CA -0.900 57.038 58.000 -0.103 0.000 0.979 400 F CB 2.194 41.148 39.000 -0.076 0.000 1.266 400 F HN 0.172 nan 8.300 nan 0.000 0.444 401 S N 6.411 121.848 115.700 -0.437 0.000 2.078 401 S HA 0.308 4.778 4.470 0.000 0.000 0.168 401 S C -2.733 171.551 174.600 -0.527 0.000 1.542 401 S CA -1.008 56.983 58.200 -0.349 0.000 1.223 401 S CB 0.222 63.288 63.200 -0.222 0.000 1.152 401 S HN 0.344 nan 8.310 nan 0.000 0.452 402 P HA 0.213 nan 4.420 nan 0.000 0.271 402 P C -0.229 176.857 177.300 -0.357 0.000 1.218 402 P CA -0.232 62.567 63.100 -0.502 0.000 0.780 402 P CB 0.632 32.202 31.700 -0.217 0.000 0.901 403 N N -0.557 117.818 118.700 -0.542 0.000 2.184 403 N HA 0.147 4.887 4.740 0.000 0.000 0.206 403 N C -0.054 174.544 175.510 -1.520 0.000 1.151 403 N CA -0.400 52.105 53.050 -0.910 0.000 0.878 403 N CB 0.527 38.650 38.487 -0.608 0.000 1.014 403 N HN 0.324 nan 8.380 nan 0.000 0.512 404 S N -0.660 114.462 115.700 -0.963 0.000 2.565 404 S HA 0.307 4.777 4.470 0.000 0.000 0.269 404 S C -0.330 174.162 174.600 -0.181 0.000 1.153 404 S CA -0.967 56.730 58.200 -0.838 0.000 0.835 404 S CB 0.018 62.722 63.200 -0.825 0.000 1.122 404 S HN 0.166 nan 8.310 nan 0.000 0.462 405 F N 1.503 121.643 119.950 0.316 0.000 2.494 405 F HA 0.133 4.660 4.527 0.000 0.000 0.298 405 F C 1.878 177.748 175.800 0.117 0.000 1.106 405 F CA 0.667 58.817 58.000 0.251 0.000 1.452 405 F CB -0.739 38.406 39.000 0.242 0.000 1.085 405 F HN 0.594 nan 8.300 nan 0.000 0.569 406 Q N 0.437 120.134 119.800 -0.172 0.000 2.437 406 Q HA -0.051 4.289 4.340 0.000 0.000 0.210 406 Q C 0.012 176.010 176.000 -0.004 0.000 0.972 406 Q CA 0.833 56.604 55.803 -0.054 0.000 0.903 406 Q CB -0.142 28.485 28.738 -0.184 0.000 0.967 406 Q HN 0.590 nan 8.270 nan 0.000 0.486 407 Q N 0.447 120.261 119.800 0.024 0.000 2.337 407 Q HA 0.592 4.933 4.340 0.000 0.000 0.266 407 Q C -0.638 175.527 176.000 0.275 0.000 1.023 407 Q CA -0.220 55.666 55.803 0.138 0.000 0.829 407 Q CB 2.038 30.822 28.738 0.077 0.000 1.306 407 Q HN 0.088 nan 8.270 nan 0.000 0.449 408 M N -0.328 119.428 119.600 0.260 0.000 2.520 408 M HA 0.962 5.442 4.480 0.000 0.000 0.280 408 M C -1.839 174.346 176.300 -0.191 0.000 1.232 408 M CA -1.047 54.334 55.300 0.134 0.000 0.892 408 M CB 2.245 34.680 32.600 -0.275 0.000 1.728 408 M HN 0.566 nan 8.290 nan 0.000 0.475 409 A N 0.945 123.579 122.820 -0.310 0.000 2.520 409 A HA 1.048 5.369 4.320 0.000 0.000 0.298 409 A C -0.460 177.138 177.584 0.023 0.000 1.051 409 A CA 0.093 51.878 52.037 -0.420 0.000 0.690 409 A CB 1.742 20.013 19.000 -1.214 0.000 1.281 409 A HN 1.738 nan 8.150 nan 0.000 0.402 410 G N -0.421 108.490 108.800 0.185 0.000 2.441 410 G HA2 0.551 4.511 3.960 0.000 0.000 0.225 410 G HA3 0.551 4.511 3.960 0.000 0.000 0.225 410 G C -1.977 173.083 174.900 0.267 0.000 1.200 410 G CA -0.055 45.241 45.100 0.326 0.000 0.947 410 G HN 1.559 nan 8.290 nan 0.000 0.484 411 L N 1.489 122.779 121.223 0.111 0.000 2.322 411 L HA 0.829 5.169 4.340 0.000 0.000 0.279 411 L C 0.585 177.550 176.870 0.158 0.000 1.036 411 L CA 0.207 55.172 54.840 0.208 0.000 0.807 411 L CB 1.789 44.014 42.059 0.277 0.000 1.226 411 L HN 1.057 nan 8.230 nan 0.000 0.433 412 T N 0.814 115.563 114.554 0.325 0.000 2.900 412 T HA 0.612 4.962 4.350 0.000 0.000 0.295 412 T C -0.906 174.158 174.700 0.606 0.000 1.044 412 T CA -0.667 61.673 62.100 0.400 0.000 0.995 412 T CB 1.123 70.169 68.868 0.296 0.000 1.072 412 T HN 0.623 nan 8.240 nan 0.000 0.473 413 C N 2.899 122.607 119.300 0.679 0.000 2.319 413 C HA 0.763 5.223 4.460 0.000 0.000 0.323 413 C C -1.060 174.324 174.990 0.656 0.000 1.277 413 C CA -0.734 58.678 59.018 0.657 0.000 1.517 413 C CB -0.753 27.273 27.740 0.476 0.000 2.206 413 C HN 0.940 nan 8.230 nan 0.000 0.486 414 Y N 2.077 122.648 120.300 0.452 0.000 2.457 414 Y HA 0.494 5.044 4.550 0.000 0.000 0.343 414 Y C -0.400 175.714 175.900 0.358 0.000 0.994 414 Y CA -0.520 57.859 58.100 0.465 0.000 1.031 414 Y CB 1.068 39.825 38.460 0.495 0.000 1.246 414 Y HN 0.738 nan 8.280 nan 0.000 0.449 415 Y N 3.954 124.210 120.300 -0.073 0.000 2.569 415 Y HA 0.278 4.828 4.550 0.000 0.000 0.278 415 Y C -0.102 175.665 175.900 -0.222 0.000 1.130 415 Y CA 0.754 58.817 58.100 -0.061 0.000 1.280 415 Y CB 0.539 38.946 38.460 -0.089 0.000 1.379 415 Y HN 0.749 nan 8.280 nan 0.000 0.508 416 N N -2.085 116.456 118.700 -0.265 0.000 3.243 416 N HA 0.085 4.825 4.740 0.000 0.000 0.280 416 N C 0.218 175.604 175.510 -0.207 0.000 1.545 416 N CA 0.190 53.116 53.050 -0.207 0.000 0.854 416 N CB 0.438 38.988 38.487 0.106 0.000 1.612 416 N HN 0.037 nan 8.380 nan 0.000 0.577 417 T N -3.195 111.425 114.554 0.110 0.000 3.051 417 T HA -0.080 4.270 4.350 0.000 0.000 0.269 417 T C 0.555 175.550 174.700 0.491 0.000 1.127 417 T CA 1.557 63.869 62.100 0.354 0.000 1.107 417 T CB -0.554 68.487 68.868 0.289 0.000 0.898 417 T HN 0.788 nan 8.240 nan 0.000 0.517 418 E N 0.059 120.382 120.200 0.206 0.000 2.758 418 E HA 0.229 4.580 4.350 0.000 0.000 0.215 418 E C -0.506 175.922 176.600 -0.287 0.000 0.985 418 E CA -0.768 55.628 56.400 -0.006 0.000 1.102 418 E CB 0.334 30.024 29.700 -0.017 0.000 1.042 418 E HN 0.218 nan 8.360 nan 0.000 0.480 419 N N 2.193 120.764 118.700 -0.216 0.000 2.581 419 N HA 0.195 4.935 4.740 0.000 0.000 0.279 419 N C -1.600 173.876 175.510 -0.056 0.000 1.124 419 N CA -0.381 52.541 53.050 -0.213 0.000 0.833 419 N CB 1.080 39.517 38.487 -0.084 0.000 1.338 419 N HN 0.328 nan 8.380 nan 0.000 0.533 420 W N 0.237 121.557 121.300 0.034 0.000 2.986 420 W HA 0.437 5.098 4.660 0.000 0.000 0.345 420 W C -1.423 175.244 176.519 0.247 0.000 1.191 420 W CA -0.929 56.512 57.345 0.159 0.000 1.170 420 W CB 0.308 29.908 29.460 0.234 0.000 1.438 420 W HN 0.274 nan 8.180 nan 0.000 0.567 421 S N 0.552 116.738 115.700 0.810 0.000 2.569 421 S HA 0.752 5.222 4.470 0.000 0.000 0.280 421 S C -1.311 173.713 174.600 0.706 0.000 1.111 421 S CA -0.684 57.977 58.200 0.767 0.000 0.887 421 S CB 2.199 65.821 63.200 0.704 0.000 1.095 421 S HN 0.976 nan 8.310 nan 0.000 0.476 422 S N 1.498 117.486 115.700 0.480 0.000 2.614 422 S HA 0.577 5.047 4.470 0.000 0.000 0.275 422 S C -1.257 173.273 174.600 -0.115 0.000 1.161 422 S CA -0.778 57.545 58.200 0.206 0.000 0.969 422 S CB 0.734 64.102 63.200 0.279 0.000 1.059 422 S HN 0.910 nan 8.310 nan 0.000 0.482 423 I N 7.026 127.259 120.570 -0.563 0.000 2.354 423 I HA 0.623 4.794 4.170 0.000 0.000 0.292 423 I C -0.740 174.858 176.117 -0.865 0.000 0.989 423 I CA -0.337 60.451 61.300 -0.853 0.000 1.188 423 I CB 0.602 37.935 38.000 -1.111 0.000 1.342 423 I HN 0.927 nan 8.210 nan 0.000 0.457 424 H N 4.927 123.713 119.070 -0.474 0.000 3.017 424 H HA 0.392 4.948 4.556 0.000 0.000 0.346 424 H C -1.672 173.774 175.328 0.196 0.000 1.286 424 H CA -0.996 54.958 56.048 -0.157 0.000 1.120 424 H CB 1.303 31.028 29.762 -0.063 0.000 1.860 424 H HN 0.257 nan 8.280 nan 0.000 0.542 425 V N 1.768 122.002 119.914 0.534 0.000 2.432 425 V HA 0.306 4.426 4.120 0.000 0.000 0.271 425 V C 0.601 177.007 176.094 0.519 0.000 1.046 425 V CA 0.340 62.932 62.300 0.487 0.000 0.945 425 V CB 0.760 32.858 31.823 0.458 0.000 0.992 425 V HN 0.950 nan 8.190 nan 0.000 0.471 426 T N 3.846 118.668 114.554 0.446 0.000 2.590 426 T HA 0.617 4.968 4.350 0.000 0.000 0.282 426 T C -2.171 172.763 174.700 0.389 0.000 0.989 426 T CA -0.575 61.779 62.100 0.424 0.000 1.091 426 T CB 1.439 70.566 68.868 0.431 0.000 1.460 426 T HN 0.670 nan 8.240 nan 0.000 0.499 427 W N 1.297 122.689 121.300 0.153 0.000 3.022 427 W HA 0.716 5.377 4.660 0.000 0.000 0.335 427 W C -1.413 175.205 176.519 0.164 0.000 1.133 427 W CA -0.486 56.920 57.345 0.103 0.000 1.219 427 W CB 1.407 30.880 29.460 0.021 0.000 1.409 427 W HN 0.782 nan 8.180 nan 0.000 0.507 428 N N 2.329 120.703 118.700 -0.542 0.000 2.265 428 N HA 0.268 5.008 4.740 0.000 0.000 0.300 428 N C 0.380 175.080 175.510 -1.349 0.000 1.148 428 N CA -0.362 52.337 53.050 -0.585 0.000 0.772 428 N CB 2.112 40.434 38.487 -0.275 0.000 1.434 428 N HN 0.504 nan 8.380 nan 0.000 0.481 429 E N 0.619 120.334 120.200 -0.809 0.000 2.106 429 E HA -0.112 4.238 4.350 0.000 0.000 0.192 429 E C 0.666 177.037 176.600 -0.381 0.000 0.984 429 E CA 1.419 57.465 56.400 -0.591 0.000 0.806 429 E CB 0.123 29.774 29.700 -0.081 0.000 0.750 429 E HN 0.651 nan 8.360 nan 0.000 0.458 430 E N 0.208 120.236 120.200 -0.287 0.000 2.042 430 E HA -0.021 4.329 4.350 0.000 0.000 0.189 430 E C 1.576 178.054 176.600 -0.202 0.000 0.974 430 E CA 0.736 57.029 56.400 -0.179 0.000 0.806 430 E CB 0.121 29.750 29.700 -0.118 0.000 0.769 430 E HN 0.041 nan 8.360 nan 0.000 0.451 431 K N -0.018 120.233 120.400 -0.248 0.000 2.393 431 K HA 0.126 4.446 4.320 0.000 0.000 0.193 431 K C 0.809 177.272 176.600 -0.229 0.000 1.026 431 K CA 0.316 56.490 56.287 -0.189 0.000 1.064 431 K CB 0.905 33.323 32.500 -0.136 0.000 0.833 431 K HN 0.211 nan 8.250 nan 0.000 0.521 432 G N 2.234 110.778 108.800 -0.426 0.000 2.547 432 G HA2 -0.344 3.616 3.960 0.000 0.000 0.271 432 G HA3 -0.344 3.616 3.960 0.000 0.000 0.271 432 G C -0.700 174.038 174.900 -0.269 0.000 1.209 432 G CA -0.390 44.464 45.100 -0.410 0.000 0.959 432 G HN 0.310 nan 8.290 nan 0.000 0.563 433 R N 0.565 121.066 120.500 0.001 0.000 2.538 433 R HA 0.396 4.736 4.340 0.000 0.000 0.282 433 R C 0.600 176.921 176.300 0.036 0.000 1.009 433 R CA 1.194 57.346 56.100 0.085 0.000 1.063 433 R CB -0.235 30.114 30.300 0.083 0.000 0.945 433 R HN 0.728 nan 8.270 nan 0.000 0.414 434 I N -0.902 119.722 120.570 0.090 0.000 2.994 434 I HA 0.484 4.654 4.170 0.000 0.000 0.306 434 I C -0.525 175.671 176.117 0.131 0.000 1.195 434 I CA -1.268 60.077 61.300 0.075 0.000 1.001 434 I CB 1.902 39.923 38.000 0.035 0.000 1.244 434 I HN 0.364 nan 8.210 nan 0.000 0.437 435 I N 2.892 123.508 120.570 0.076 0.000 2.342 435 I HA 0.393 4.563 4.170 0.000 0.000 0.291 435 I C -0.595 175.494 176.117 -0.047 0.000 1.010 435 I CA 0.344 61.676 61.300 0.053 0.000 1.308 435 I CB 1.035 39.012 38.000 -0.039 0.000 1.400 435 I HN 0.608 nan 8.210 nan 0.000 0.488 436 D N 5.224 125.524 120.400 -0.166 0.000 2.531 436 D HA 0.644 5.284 4.640 0.000 0.000 0.244 436 D C -1.670 174.301 176.300 -0.547 0.000 1.090 436 D CA -0.480 53.382 54.000 -0.230 0.000 0.989 436 D CB 2.410 43.210 40.800 -0.001 0.000 1.433 436 D HN 0.217 nan 8.370 nan 0.000 0.492 437 L N 1.370 122.435 121.223 -0.263 0.000 2.409 437 L HA 0.654 4.994 4.340 0.000 0.000 0.272 437 L C -1.742 175.183 176.870 0.091 0.000 0.980 437 L CA -0.493 54.256 54.840 -0.150 0.000 0.826 437 L CB 1.701 43.735 42.059 -0.041 0.000 1.268 437 L HN 0.208 nan 8.230 nan 0.000 0.407 438 V N 2.795 122.869 119.914 0.266 0.000 2.735 438 V HA 0.814 4.934 4.120 0.000 0.000 0.310 438 V C -0.204 176.136 176.094 0.411 0.000 1.061 438 V CA -0.214 62.321 62.300 0.392 0.000 0.913 438 V CB 2.308 34.479 31.823 0.580 0.000 1.005 438 V HN 0.883 nan 8.190 nan 0.000 0.428 439 T N 0.745 115.414 114.554 0.192 0.000 2.893 439 T HA 0.890 5.240 4.350 0.000 0.000 0.291 439 T C -0.632 173.839 174.700 -0.381 0.000 1.028 439 T CA -0.585 61.505 62.100 -0.017 0.000 0.995 439 T CB 2.039 70.904 68.868 -0.005 0.000 1.051 439 T HN 1.203 nan 8.240 nan 0.000 0.470 440 A N 1.928 124.270 122.820 -0.797 0.000 2.343 440 A HA 0.698 5.018 4.320 0.000 0.000 0.308 440 A C -1.023 176.165 177.584 -0.660 0.000 1.092 440 A CA -0.654 50.768 52.037 -1.024 0.000 0.751 440 A CB 1.332 19.260 19.000 -1.786 0.000 1.203 440 A HN 0.854 nan 8.150 nan 0.000 0.452 441 D N 2.246 122.322 120.400 -0.540 0.000 2.346 441 D HA 0.209 4.849 4.640 0.000 0.000 0.255 441 D C -0.191 175.958 176.300 -0.251 0.000 1.276 441 D CA -0.225 53.601 54.000 -0.291 0.000 0.941 441 D CB -0.406 40.265 40.800 -0.215 0.000 1.199 441 D HN 0.661 nan 8.370 nan 0.000 0.537 442 N N 2.750 121.324 118.700 -0.210 0.000 2.714 442 N HA -0.245 4.495 4.740 0.000 0.000 0.252 442 N C 0.859 176.208 175.510 -0.267 0.000 1.014 442 N CA 0.752 53.673 53.050 -0.214 0.000 0.735 442 N CB -0.632 37.726 38.487 -0.215 0.000 0.924 442 N HN 0.748 nan 8.380 nan 0.000 0.540 443 G N -1.809 106.732 108.800 -0.431 0.000 2.176 443 G HA2 -0.304 3.656 3.960 0.000 0.000 0.253 443 G HA3 -0.304 3.656 3.960 0.000 0.000 0.253 443 G C 0.117 174.610 174.900 -0.678 0.000 0.979 443 G CA 0.511 45.299 45.100 -0.519 0.000 0.641 443 G HN 0.401 nan 8.290 nan 0.000 0.530 444 T N 1.207 115.386 114.554 -0.625 0.000 2.749 444 T HA 0.592 4.942 4.350 0.000 0.000 0.287 444 T C -0.363 173.973 174.700 -0.608 0.000 0.970 444 T CA -0.110 61.723 62.100 -0.445 0.000 0.980 444 T CB 0.611 69.348 68.868 -0.218 0.000 0.924 444 T HN 0.212 nan 8.240 nan 0.000 0.456 445 F N 2.080 121.977 119.950 -0.087 0.000 2.415 445 F HA 0.535 5.062 4.527 0.000 0.000 0.348 445 F C 0.906 176.675 175.800 -0.050 0.000 1.119 445 F CA -0.655 57.284 58.000 -0.102 0.000 1.069 445 F CB 1.441 40.420 39.000 -0.036 0.000 1.124 445 F HN 0.420 nan 8.300 nan 0.000 0.472 446 S N 3.597 119.352 115.700 0.091 0.000 2.568 446 S HA 0.658 5.128 4.470 0.000 0.000 0.293 446 S C -0.539 174.123 174.600 0.104 0.000 1.089 446 S CA -0.927 57.316 58.200 0.072 0.000 0.945 446 S CB 2.043 65.250 63.200 0.013 0.000 1.077 446 S HN 0.563 nan 8.310 nan 0.000 0.485 447 M N 2.603 122.256 119.600 0.088 0.000 2.126 447 M HA 0.276 4.756 4.480 0.000 0.000 0.217 447 M C -2.247 174.089 176.300 0.060 0.000 0.873 447 M CA -1.912 53.444 55.300 0.093 0.000 0.707 447 M CB 1.588 34.248 32.600 0.100 0.000 1.515 447 M HN 0.326 nan 8.290 nan 0.000 0.369 448 P HA -0.048 nan 4.420 nan 0.000 0.226 448 P C 0.921 178.242 177.300 0.034 0.000 1.153 448 P CA 0.755 63.877 63.100 0.036 0.000 0.777 448 P CB 0.296 32.015 31.700 0.032 0.000 0.794 449 L N -0.928 120.317 121.223 0.036 0.000 2.611 449 L HA 0.266 4.606 4.340 0.000 0.000 0.229 449 L C 0.954 177.839 176.870 0.024 0.000 1.137 449 L CA -0.852 54.004 54.840 0.028 0.000 0.901 449 L CB -1.551 40.518 42.059 0.017 0.000 1.098 449 L HN -0.182 nan 8.230 nan 0.000 0.456 450 A N -0.461 122.376 122.820 0.028 0.000 2.566 450 A HA 0.395 4.715 4.320 0.000 0.000 0.245 450 A C 1.639 179.231 177.584 0.012 0.000 1.056 450 A CA 0.739 52.788 52.037 0.021 0.000 0.757 450 A CB -0.542 18.471 19.000 0.022 0.000 0.979 450 A HN 0.748 nan 8.150 nan 0.000 0.508 451 G N 1.082 109.884 108.800 0.004 0.000 2.212 451 G HA2 0.044 4.004 3.960 0.000 0.000 0.266 451 G HA3 0.044 4.004 3.960 0.000 0.000 0.266 451 G C 0.690 175.590 174.900 0.001 0.000 0.978 451 G CA 0.833 45.932 45.100 -0.001 0.000 0.632 451 G HN 2.278 nan 8.290 nan 0.000 0.537 452 A N -0.150 122.674 122.820 0.006 0.000 2.643 452 A HA 0.671 4.991 4.320 0.000 0.000 0.295 452 A C 0.391 177.977 177.584 0.005 0.000 1.065 452 A CA 0.376 52.419 52.037 0.009 0.000 0.986 452 A CB 0.331 19.342 19.000 0.018 0.000 1.212 452 A HN 0.418 nan 8.150 nan 0.000 0.516 453 E N 0.440 120.638 120.200 -0.003 0.000 2.404 453 E HA 0.248 4.598 4.350 0.000 0.000 0.261 453 E C -0.090 176.499 176.600 -0.019 0.000 1.074 453 E CA 0.192 56.585 56.400 -0.011 0.000 0.917 453 E CB 0.725 30.422 29.700 -0.005 0.000 0.965 453 E HN 0.284 nan 8.360 nan 0.000 0.433 454 I N 3.913 124.458 120.570 -0.042 0.000 2.297 454 I HA 0.228 4.398 4.170 0.000 0.000 0.291 454 I C -2.219 173.907 176.117 0.016 0.000 1.033 454 I CA -3.070 58.203 61.300 -0.044 0.000 1.253 454 I CB 0.394 38.263 38.000 -0.218 0.000 1.396 454 I HN 0.193 nan 8.210 nan 0.000 0.476 455 P HA 0.249 nan 4.420 nan 0.000 0.271 455 P C -0.310 177.025 177.300 0.059 0.000 1.216 455 P CA -0.022 63.093 63.100 0.025 0.000 0.776 455 P CB 0.668 32.370 31.700 0.002 0.000 0.881 456 I N 5.221 125.776 120.570 -0.024 0.000 2.312 456 I HA 0.270 4.441 4.170 0.000 0.000 0.290 456 I C -1.957 174.018 176.117 -0.237 0.000 1.008 456 I CA -2.595 58.577 61.300 -0.214 0.000 1.226 456 I CB 1.138 39.045 38.000 -0.156 0.000 1.371 456 I HN 0.162 nan 8.210 nan 0.000 0.468 457 P HA 0.035 nan 4.420 nan 0.000 0.266 457 P C 0.091 177.291 177.300 -0.168 0.000 1.195 457 P CA -0.076 62.905 63.100 -0.197 0.000 0.768 457 P CB 0.713 32.302 31.700 -0.185 0.000 0.838 458 D N 1.503 121.844 120.400 -0.097 0.000 2.158 458 D HA -0.209 4.432 4.640 0.000 0.000 0.197 458 D C 1.598 177.851 176.300 -0.079 0.000 0.995 458 D CA 1.360 55.316 54.000 -0.073 0.000 0.846 458 D CB -0.172 40.601 40.800 -0.044 0.000 0.941 458 D HN 0.655 nan 8.370 nan 0.000 0.456 459 E N 0.539 120.690 120.200 -0.082 0.000 2.418 459 E HA -0.092 4.259 4.350 0.000 0.000 0.197 459 E C 0.151 176.701 176.600 -0.083 0.000 1.026 459 E CA 0.328 56.688 56.400 -0.066 0.000 0.862 459 E CB 0.185 29.857 29.700 -0.048 0.000 0.799 459 E HN -0.016 nan 8.360 nan 0.000 0.518 460 V N 2.585 122.408 119.914 -0.151 0.000 2.372 460 V HA 0.081 4.201 4.120 0.000 0.000 0.261 460 V C 0.683 176.703 176.094 -0.124 0.000 1.055 460 V CA -0.017 62.177 62.300 -0.177 0.000 0.930 460 V CB 1.021 32.587 31.823 -0.430 0.000 1.031 460 V HN 0.169 nan 8.190 nan 0.000 0.479 461 K N 2.019 122.383 120.400 -0.061 0.000 2.352 461 K HA 0.154 4.474 4.320 0.000 0.000 0.194 461 K C 0.408 176.984 176.600 -0.039 0.000 1.038 461 K CA 0.371 56.630 56.287 -0.047 0.000 1.023 461 K CB 0.451 32.932 32.500 -0.030 0.000 0.840 461 K HN 0.598 nan 8.250 nan 0.000 0.519 462 T N 1.273 115.812 114.554 -0.025 0.000 2.812 462 T HA 0.359 4.710 4.350 0.000 0.000 0.282 462 T C -0.842 173.821 174.700 -0.062 0.000 0.990 462 T CA -0.635 61.429 62.100 -0.060 0.000 0.960 462 T CB 2.177 71.027 68.868 -0.030 0.000 0.948 462 T HN -0.277 nan 8.240 nan 0.000 0.438 463 V N 4.808 124.630 119.914 -0.152 0.000 2.417 463 V HA 0.347 4.467 4.120 0.000 0.000 0.291 463 V C -0.036 175.814 176.094 -0.408 0.000 1.024 463 V CA -0.934 61.275 62.300 -0.152 0.000 0.861 463 V CB 0.987 32.683 31.823 -0.213 0.000 0.985 463 V HN 0.854 nan 8.190 nan 0.000 0.436 464 H N 4.571 123.536 119.070 -0.175 0.000 2.502 464 H HA 0.474 5.031 4.556 0.000 0.000 0.327 464 H C -1.204 174.116 175.328 -0.014 0.000 1.099 464 H CA -0.114 55.916 56.048 -0.030 0.000 1.323 464 H CB 1.373 31.227 29.762 0.152 0.000 1.450 464 H HN 0.413 nan 8.280 nan 0.000 0.502 465 F N 1.442 121.677 119.950 0.476 0.000 2.532 465 F HA 0.405 4.932 4.527 0.000 0.000 0.321 465 F C 0.374 176.450 175.800 0.460 0.000 1.089 465 F CA -0.818 57.456 58.000 0.456 0.000 0.926 465 F CB 1.977 41.170 39.000 0.322 0.000 1.168 465 F HN 0.338 nan 8.300 nan 0.000 0.459 466 K N 1.196 121.974 120.400 0.629 0.000 2.482 466 K HA 0.815 5.136 4.320 0.000 0.000 0.257 466 K C -2.160 174.661 176.600 0.367 0.000 0.969 466 K CA -0.794 55.697 56.287 0.339 0.000 0.842 466 K CB 2.950 35.451 32.500 0.001 0.000 1.359 466 K HN 0.537 nan 8.250 nan 0.000 0.441 467 V N 1.462 121.508 119.914 0.220 0.000 2.656 467 V HA 0.493 4.614 4.120 0.000 0.000 0.307 467 V C -1.376 174.652 176.094 -0.110 0.000 1.051 467 V CA -0.319 62.027 62.300 0.077 0.000 0.893 467 V CB 1.872 33.731 31.823 0.061 0.000 0.999 467 V HN 0.793 nan 8.190 nan 0.000 0.426 468 S N 5.523 121.122 115.700 -0.168 0.000 2.566 468 S HA 0.646 5.116 4.470 0.000 0.000 0.324 468 S C -0.947 173.453 174.600 -0.333 0.000 1.081 468 S CA -0.496 57.554 58.200 -0.250 0.000 1.105 468 S CB 1.030 64.136 63.200 -0.156 0.000 0.981 468 S HN 0.697 nan 8.310 nan 0.000 0.464 469 V N 6.970 126.497 119.914 -0.644 0.000 2.370 469 V HA 0.609 4.729 4.120 0.000 0.000 0.279 469 V C -0.060 175.796 176.094 -0.397 0.000 1.029 469 V CA -0.637 61.254 62.300 -0.680 0.000 0.870 469 V CB 1.224 32.118 31.823 -1.548 0.000 0.984 469 V HN 0.709 nan 8.190 nan 0.000 0.451 470 R N 4.101 124.509 120.500 -0.155 0.000 2.547 470 R HA 0.470 4.810 4.340 0.000 0.000 0.280 470 R C 0.758 177.080 176.300 0.037 0.000 1.630 470 R CA 0.288 56.354 56.100 -0.057 0.000 1.470 470 R CB 0.999 31.265 30.300 -0.055 0.000 1.178 470 R HN 1.009 nan 8.270 nan 0.000 0.591 471 G N 2.567 111.432 108.800 0.108 0.000 2.634 471 G HA2 -0.450 3.510 3.960 0.000 0.000 0.318 471 G HA3 -0.450 3.510 3.960 0.000 0.000 0.318 471 G C 0.951 175.985 174.900 0.224 0.000 1.207 471 G CA 0.540 45.738 45.100 0.164 0.000 0.987 471 G HN 0.554 nan 8.290 nan 0.000 0.547 472 R N 0.180 120.785 120.500 0.175 0.000 2.237 472 R HA 0.240 4.580 4.340 0.000 0.000 0.219 472 R C 1.009 177.473 176.300 0.274 0.000 1.080 472 R CA 0.890 57.149 56.100 0.265 0.000 0.995 472 R CB -0.075 30.331 30.300 0.177 0.000 0.875 472 R HN 0.476 nan 8.270 nan 0.000 0.462 473 I N 0.208 120.879 120.570 0.167 0.000 2.603 473 I HA 0.290 4.460 4.170 0.000 0.000 0.300 473 I C -0.774 175.412 176.117 0.115 0.000 1.017 473 I CA -1.419 59.934 61.300 0.088 0.000 1.098 473 I CB 1.793 39.803 38.000 0.016 0.000 1.279 473 I HN -0.074 nan 8.210 nan 0.000 0.437 474 Y N 2.521 122.779 120.300 -0.070 0.000 2.576 474 Y HA 0.758 5.309 4.550 0.000 0.000 0.346 474 Y C -1.274 174.516 175.900 -0.183 0.000 1.018 474 Y CA -0.914 57.082 58.100 -0.172 0.000 1.050 474 Y CB 1.435 39.763 38.460 -0.220 0.000 1.280 474 Y HN 0.450 nan 8.280 nan 0.000 0.474 475 Q N 1.614 121.344 119.800 -0.116 0.000 2.389 475 Q HA 0.396 4.736 4.340 0.000 0.000 0.277 475 Q C -1.917 174.038 176.000 -0.075 0.000 1.082 475 Q CA -1.055 54.670 55.803 -0.130 0.000 0.810 475 Q CB 3.371 32.079 28.738 -0.050 0.000 1.374 475 Q HN 0.844 nan 8.270 nan 0.000 0.422 476 Y N -0.034 120.347 120.300 0.135 0.000 2.387 476 Y HA 0.721 5.271 4.550 0.000 0.000 0.330 476 Y C 0.120 176.143 175.900 0.205 0.000 1.133 476 Y CA -0.649 57.563 58.100 0.187 0.000 1.152 476 Y CB 1.888 40.459 38.460 0.184 0.000 1.215 476 Y HN 0.675 nan 8.280 nan 0.000 0.466 477 A N 2.226 125.332 122.820 0.477 0.000 2.566 477 A HA 0.809 5.129 4.320 0.000 0.000 0.292 477 A C -1.985 175.988 177.584 0.648 0.000 1.112 477 A CA -0.697 51.600 52.037 0.434 0.000 0.707 477 A CB 1.210 20.391 19.000 0.302 0.000 1.302 477 A HN 0.754 nan 8.150 nan 0.000 0.409 478 Y N -1.208 119.356 120.300 0.440 0.000 2.609 478 Y HA 0.877 5.427 4.550 0.000 0.000 0.342 478 Y C -0.330 175.488 175.900 -0.136 0.000 1.058 478 Y CA -0.863 57.416 58.100 0.299 0.000 1.055 478 Y CB 1.490 40.096 38.460 0.243 0.000 1.292 478 Y HN 0.889 nan 8.280 nan 0.000 0.476 479 S N 0.752 116.280 115.700 -0.286 0.000 2.536 479 S HA 0.554 5.024 4.470 0.000 0.000 0.271 479 S C -1.184 173.404 174.600 -0.020 0.000 1.134 479 S CA -0.609 57.246 58.200 -0.575 0.000 0.897 479 S CB 0.635 62.954 63.200 -1.468 0.000 1.094 479 S HN 0.595 nan 8.310 nan 0.000 0.473 480 F N 2.168 122.130 119.950 0.020 0.000 2.727 480 F HA 0.272 4.800 4.527 0.000 0.000 0.302 480 F C 1.478 177.312 175.800 0.057 0.000 1.097 480 F CA -0.166 57.883 58.000 0.082 0.000 1.330 480 F CB 0.213 39.272 39.000 0.099 0.000 1.084 480 F HN 0.712 nan 8.300 nan 0.000 0.578 481 D N -2.928 117.537 120.400 0.108 0.000 2.510 481 D HA 0.218 4.858 4.640 0.000 0.000 0.234 481 D C 1.726 177.938 176.300 -0.147 0.000 1.178 481 D CA 0.784 54.805 54.000 0.036 0.000 0.816 481 D CB 0.027 40.846 40.800 0.031 0.000 1.143 481 D HN 0.152 nan 8.370 nan 0.000 0.526 482 G N 0.606 109.073 108.800 -0.554 0.000 2.179 482 G HA2 -0.375 3.585 3.960 0.000 0.000 0.260 482 G HA3 -0.375 3.585 3.960 0.000 0.000 0.260 482 G C 0.891 175.636 174.900 -0.258 0.000 0.977 482 G CA 0.858 45.475 45.100 -0.805 0.000 0.641 482 G HN 0.511 nan 8.290 nan 0.000 0.533 483 E N -0.339 119.745 120.200 -0.194 0.000 2.378 483 E HA 0.263 4.613 4.350 0.000 0.000 0.200 483 E C 0.933 177.531 176.600 -0.004 0.000 0.882 483 E CA 1.279 57.657 56.400 -0.035 0.000 1.061 483 E CB 0.364 30.042 29.700 -0.037 0.000 1.049 483 E HN 0.261 nan 8.360 nan 0.000 0.494 484 T N 1.090 115.557 114.554 -0.144 0.000 2.744 484 T HA 0.437 4.787 4.350 0.000 0.000 0.291 484 T C -0.900 173.550 174.700 -0.416 0.000 0.957 484 T CA -0.279 61.708 62.100 -0.188 0.000 1.002 484 T CB 0.218 68.965 68.868 -0.201 0.000 0.919 484 T HN -0.037 nan 8.240 nan 0.000 0.468 485 F N 2.423 122.138 119.950 -0.392 0.000 2.450 485 F HA 0.386 4.913 4.527 0.000 0.000 0.332 485 F C 0.921 176.324 175.800 -0.660 0.000 1.093 485 F CA -0.860 56.887 58.000 -0.421 0.000 1.003 485 F CB 1.286 40.165 39.000 -0.202 0.000 1.151 485 F HN 0.487 nan 8.300 nan 0.000 0.474 486 H N 1.475 120.314 119.070 -0.385 0.000 2.539 486 H HA 0.280 4.836 4.556 0.000 0.000 0.332 486 H C -0.574 174.620 175.328 -0.223 0.000 1.031 486 H CA -0.532 55.269 56.048 -0.412 0.000 1.206 486 H CB 1.618 30.918 29.762 -0.769 0.000 1.446 486 H HN 0.456 nan 8.280 nan 0.000 0.496 487 T N 4.695 119.285 114.554 0.060 0.000 2.817 487 T HA 0.225 4.575 4.350 0.000 0.000 0.293 487 T C 1.140 175.944 174.700 0.174 0.000 0.964 487 T CA -0.676 61.498 62.100 0.123 0.000 1.085 487 T CB 0.629 69.540 68.868 0.073 0.000 0.921 487 T HN 0.254 nan 8.240 nan 0.000 0.502 488 L N 5.866 127.231 121.223 0.235 0.000 2.453 488 L HA 0.224 4.564 4.340 0.000 0.000 0.272 488 L C -1.375 175.573 176.870 0.130 0.000 1.182 488 L CA -1.618 53.349 54.840 0.212 0.000 0.858 488 L CB 0.284 42.480 42.059 0.229 0.000 1.120 488 L HN 0.431 nan 8.230 nan 0.000 0.474 489 P HA 0.237 nan 4.420 nan 0.000 0.225 489 P C -0.653 176.671 177.300 0.040 0.000 1.813 489 P CA 0.252 63.389 63.100 0.062 0.000 1.013 489 P CB 0.195 31.929 31.700 0.058 0.000 1.961 490 I N -0.438 120.150 120.570 0.030 0.000 2.680 490 I HA 0.276 4.446 4.170 0.000 0.000 0.291 490 I C -1.113 174.973 176.117 -0.051 0.000 1.244 490 I CA -0.801 60.497 61.300 -0.004 0.000 1.042 490 I CB 2.852 40.857 38.000 0.009 0.000 1.277 490 I HN -0.151 nan 8.210 nan 0.000 0.423 491 E N 7.729 127.880 120.200 -0.080 0.000 2.081 491 E HA 0.429 4.779 4.350 0.000 0.000 0.276 491 E C -1.123 175.343 176.600 -0.224 0.000 0.950 491 E CA -0.558 55.763 56.400 -0.132 0.000 0.776 491 E CB 1.561 31.216 29.700 -0.075 0.000 1.094 491 E HN 0.466 nan 8.360 nan 0.000 0.402 492 L N 5.091 126.050 121.223 -0.440 0.000 2.357 492 L HA 0.383 4.723 4.340 0.000 0.000 0.273 492 L C -2.018 174.509 176.870 -0.572 0.000 1.080 492 L CA -2.160 52.298 54.840 -0.637 0.000 0.803 492 L CB 0.889 42.268 42.059 -1.132 0.000 1.174 492 L HN 0.295 nan 8.230 nan 0.000 0.443 493 P HA 0.175 nan 4.420 nan 0.000 0.291 493 P C -0.052 177.084 177.300 -0.274 0.000 1.340 493 P CA -0.351 62.450 63.100 -0.497 0.000 0.799 493 P CB 1.479 32.506 31.700 -1.121 0.000 0.917 494 S N 3.309 119.107 115.700 0.162 0.000 2.382 494 S HA -0.104 4.366 4.470 0.000 0.000 0.228 494 S C 1.483 176.138 174.600 0.092 0.000 1.027 494 S CA 0.936 59.368 58.200 0.388 0.000 0.991 494 S CB -0.633 62.907 63.200 0.568 0.000 0.823 494 S HN 0.679 nan 8.310 nan 0.000 0.469 495 W N 2.005 123.293 121.300 -0.019 0.000 2.525 495 W HA 0.095 4.755 4.660 0.000 0.000 0.259 495 W C 0.905 177.151 176.519 -0.455 0.000 1.253 495 W CA 0.423 57.654 57.345 -0.190 0.000 1.262 495 W CB -0.600 28.656 29.460 -0.340 0.000 1.122 495 W HN 0.273 nan 8.180 nan 0.000 0.607 496 K N 0.996 120.788 120.400 -1.013 0.000 2.365 496 K HA 0.078 4.398 4.320 0.000 0.000 0.197 496 K C 1.073 177.392 176.600 -0.469 0.000 1.042 496 K CA 0.400 55.982 56.287 -1.175 0.000 0.987 496 K CB -0.097 31.469 32.500 -1.556 0.000 0.779 496 K HN 0.165 nan 8.250 nan 0.000 0.484 497 L N 2.438 123.489 121.223 -0.287 0.000 2.648 497 L HA 0.108 4.448 4.340 0.000 0.000 0.238 497 L C -0.126 176.682 176.870 -0.102 0.000 1.316 497 L CA -0.505 54.233 54.840 -0.170 0.000 1.241 497 L CB -0.249 41.678 42.059 -0.219 0.000 1.499 497 L HN 0.034 nan 8.230 nan 0.000 0.411 498 S N -3.487 112.087 115.700 -0.210 0.000 2.579 498 S HA 0.342 4.812 4.470 0.000 0.000 0.272 498 S C 0.183 174.655 174.600 -0.214 0.000 1.141 498 S CA -0.892 57.296 58.200 -0.020 0.000 0.843 498 S CB 2.033 65.391 63.200 0.263 0.000 1.122 498 S HN 0.160 nan 8.310 nan 0.000 0.468 499 D N 1.390 121.826 120.400 0.059 0.000 2.158 499 D HA -0.083 4.557 4.640 0.000 0.000 0.197 499 D C 0.785 177.122 176.300 0.060 0.000 0.995 499 D CA 1.870 55.937 54.000 0.111 0.000 0.846 499 D CB -0.355 40.595 40.800 0.249 0.000 0.941 499 D HN 0.772 nan 8.370 nan 0.000 0.456 500 D N -1.640 118.848 120.400 0.147 0.000 2.347 500 D HA -0.056 4.584 4.640 0.000 0.000 0.213 500 D C 1.372 177.814 176.300 0.238 0.000 0.985 500 D CA 0.287 54.356 54.000 0.116 0.000 0.879 500 D CB 0.060 40.917 40.800 0.095 0.000 0.919 500 D HN 0.249 nan 8.370 nan 0.000 0.526 501 Y N 1.138 121.554 120.300 0.194 0.000 2.441 501 Y HA 0.129 4.679 4.550 0.000 0.000 0.288 501 Y C 0.748 176.600 175.900 -0.079 0.000 1.118 501 Y CA -0.112 58.087 58.100 0.166 0.000 1.215 501 Y CB 0.211 38.706 38.460 0.058 0.000 1.118 501 Y HN -0.151 nan 8.280 nan 0.000 0.547 502 V N 2.549 122.338 119.914 -0.209 0.000 2.843 502 V HA 0.224 4.345 4.120 0.000 0.000 0.305 502 V C 0.218 176.138 176.094 -0.291 0.000 1.065 502 V CA -0.905 61.216 62.300 -0.299 0.000 1.116 502 V CB 0.556 32.167 31.823 -0.354 0.000 0.968 502 V HN 0.411 nan 8.190 nan 0.000 0.487 503 R N 3.182 123.527 120.500 -0.258 0.000 2.543 503 R HA 0.819 5.159 4.340 0.000 0.000 0.268 503 R C 0.361 176.597 176.300 -0.107 0.000 1.067 503 R CA 0.135 56.117 56.100 -0.196 0.000 1.142 503 R CB 0.737 30.928 30.300 -0.181 0.000 1.110 503 R HN 2.119 nan 8.270 nan 0.000 0.549 504 G N -0.621 108.138 108.800 -0.067 0.000 2.603 504 G HA2 -0.085 3.875 3.960 0.000 0.000 0.686 504 G HA3 -0.085 3.875 3.960 0.000 0.000 0.686 504 G C 0.458 175.392 174.900 0.057 0.000 1.286 504 G CA -0.386 44.715 45.100 0.002 0.000 0.871 504 G HN 0.828 nan 8.290 nan 0.000 0.568 505 G N -0.365 108.502 108.800 0.111 0.000 2.443 505 G HA2 0.458 4.418 3.960 0.000 0.000 0.219 505 G HA3 0.458 4.418 3.960 0.000 0.000 0.219 505 G C 1.016 176.007 174.900 0.153 0.000 1.131 505 G CA 1.415 46.635 45.100 0.200 0.000 0.775 505 G HN 1.796 nan 8.290 nan 0.000 0.547 506 G N -0.129 108.656 108.800 -0.025 0.000 2.437 506 G HA2 0.508 4.468 3.960 0.000 0.000 0.315 506 G HA3 0.508 4.468 3.960 0.000 0.000 0.315 506 G C -0.545 174.010 174.900 -0.575 0.000 1.210 506 G CA -0.873 43.946 45.100 -0.468 0.000 0.943 506 G HN 0.424 nan 8.290 nan 0.000 0.471 507 F N 0.617 119.702 119.950 -1.442 0.000 2.541 507 F HA 0.483 5.010 4.527 0.000 0.000 0.368 507 F C -0.837 174.628 175.800 -0.560 0.000 1.530 507 F CA -1.475 56.097 58.000 -0.714 0.000 1.102 507 F CB 0.380 39.095 39.000 -0.474 0.000 1.382 507 F HN 0.200 nan 8.300 nan 0.000 0.541 508 F N 0.365 120.056 119.950 -0.432 0.000 2.688 508 F HA 0.256 4.783 4.527 0.000 0.000 0.310 508 F C 1.558 176.855 175.800 -0.838 0.000 1.098 508 F CA -0.322 57.169 58.000 -0.849 0.000 1.228 508 F CB -0.213 37.870 39.000 -1.528 0.000 1.042 508 F HN 0.298 nan 8.300 nan 0.000 0.557 509 T N -2.307 111.944 114.554 -0.505 0.000 2.589 509 T HA 0.811 5.161 4.350 0.000 0.000 0.178 509 T C 0.798 175.076 174.700 -0.703 0.000 0.708 509 T CA 0.150 61.632 62.100 -1.031 0.000 1.734 509 T CB 0.468 68.697 68.868 -1.065 0.000 2.792 509 T HN 0.222 nan 8.240 nan 0.000 0.406 510 G N -0.028 108.343 108.800 -0.715 0.000 2.339 510 G HA2 0.542 4.502 3.960 0.000 0.000 0.302 510 G HA3 0.542 4.502 3.960 0.000 0.000 0.302 510 G C -1.077 173.675 174.900 -0.246 0.000 1.425 510 G CA -0.508 44.462 45.100 -0.217 0.000 0.899 510 G HN 0.930 nan 8.290 nan 0.000 0.619 511 A N -0.368 122.328 122.820 -0.207 0.000 2.425 511 A HA 0.760 5.080 4.320 0.000 0.000 0.249 511 A C -0.747 176.620 177.584 -0.361 0.000 1.084 511 A CA 0.289 52.040 52.037 -0.477 0.000 0.781 511 A CB 0.025 18.133 19.000 -1.487 0.000 1.019 511 A HN 0.943 nan 8.150 nan 0.000 0.490 512 F N 0.428 120.256 119.950 -0.203 0.000 2.598 512 F HA 0.608 5.135 4.527 0.000 0.000 0.327 512 F C 0.150 176.236 175.800 0.476 0.000 1.057 512 F CA -0.765 57.283 58.000 0.080 0.000 0.957 512 F CB 2.247 41.185 39.000 -0.104 0.000 1.278 512 F HN 0.398 nan 8.300 nan 0.000 0.484 513 V N 1.479 121.808 119.914 0.692 0.000 2.588 513 V HA 0.954 5.074 4.120 0.000 0.000 0.304 513 V C -0.540 175.917 176.094 0.605 0.000 1.042 513 V CA 0.114 62.837 62.300 0.706 0.000 0.877 513 V CB 1.103 33.340 31.823 0.689 0.000 0.996 513 V HN 0.910 nan 8.190 nan 0.000 0.425 514 G N 5.529 114.686 108.800 0.595 0.000 2.782 514 G HA2 0.734 4.694 3.960 0.000 0.000 0.304 514 G HA3 0.734 4.694 3.960 0.000 0.000 0.304 514 G C -1.307 173.821 174.900 0.380 0.000 1.315 514 G CA -0.271 45.085 45.100 0.427 0.000 0.791 514 G HN 1.356 nan 8.290 nan 0.000 0.519 515 I N -1.241 119.401 120.570 0.120 0.000 2.686 515 I HA 0.729 4.899 4.170 0.000 0.000 0.295 515 I C -1.455 174.524 176.117 -0.229 0.000 1.114 515 I CA -1.128 60.092 61.300 -0.132 0.000 1.038 515 I CB 2.611 40.267 38.000 -0.574 0.000 1.238 515 I HN 0.641 nan 8.210 nan 0.000 0.420 516 N N 3.963 122.538 118.700 -0.209 0.000 2.732 516 N HA 0.830 5.570 4.740 0.000 0.000 0.259 516 N C -1.831 173.624 175.510 -0.092 0.000 1.402 516 N CA -0.705 52.212 53.050 -0.222 0.000 0.829 516 N CB 2.340 40.516 38.487 -0.518 0.000 1.495 516 N HN 0.986 nan 8.380 nan 0.000 0.511 517 A N 0.579 123.325 122.820 -0.124 0.000 2.398 517 A HA 0.734 5.054 4.320 0.000 0.000 0.301 517 A C -1.141 176.370 177.584 -0.121 0.000 1.041 517 A CA -0.671 51.266 52.037 -0.165 0.000 0.711 517 A CB 0.719 19.649 19.000 -0.116 0.000 1.240 517 A HN 0.623 nan 8.150 nan 0.000 0.420 518 I N 1.854 122.359 120.570 -0.109 0.000 2.465 518 I HA 0.434 4.604 4.170 0.000 0.000 0.291 518 I C -1.165 174.974 176.117 0.036 0.000 1.014 518 I CA -0.394 60.872 61.300 -0.056 0.000 1.093 518 I CB 2.310 40.246 38.000 -0.106 0.000 1.267 518 I HN 0.652 nan 8.210 nan 0.000 0.431 519 D N 6.850 127.266 120.400 0.027 0.000 2.336 519 D HA 0.253 4.893 4.640 0.000 0.000 0.248 519 D C 0.543 176.837 176.300 -0.009 0.000 1.326 519 D CA -0.374 53.644 54.000 0.030 0.000 0.973 519 D CB 1.128 41.959 40.800 0.051 0.000 1.255 519 D HN 0.237 nan 8.370 nan 0.000 0.558 520 I N 1.921 122.481 120.570 -0.017 0.000 2.493 520 I HA -0.144 4.026 4.170 0.000 0.000 0.254 520 I C 1.936 178.029 176.117 -0.039 0.000 1.160 520 I CA 0.855 62.142 61.300 -0.020 0.000 1.445 520 I CB -1.091 36.906 38.000 -0.004 0.000 1.086 520 I HN 0.361 nan 8.210 nan 0.000 0.433 521 T N 0.528 115.043 114.554 -0.065 0.000 2.788 521 T HA -0.018 4.332 4.350 0.000 0.000 0.268 521 T C 1.662 176.322 174.700 -0.067 0.000 1.044 521 T CA 1.684 63.733 62.100 -0.085 0.000 1.139 521 T CB -0.267 68.525 68.868 -0.128 0.000 0.867 521 T HN 0.598 nan 8.240 nan 0.000 0.454 522 G N 0.482 109.248 108.800 -0.056 0.000 2.205 522 G HA2 -0.228 3.732 3.960 0.000 0.000 0.180 522 G HA3 -0.228 3.732 3.960 0.000 0.000 0.180 522 G C 0.907 175.773 174.900 -0.057 0.000 1.004 522 G CA 0.519 45.590 45.100 -0.049 0.000 0.670 522 G HN 0.608 nan 8.290 nan 0.000 0.496 523 T N -1.050 113.465 114.554 -0.065 0.000 3.148 523 T HA 0.503 4.853 4.350 0.000 0.000 0.253 523 T C 1.693 176.363 174.700 -0.050 0.000 1.134 523 T CA 1.506 63.564 62.100 -0.070 0.000 1.051 523 T CB 0.202 69.014 68.868 -0.092 0.000 0.959 523 T HN 2.205 nan 8.240 nan 0.000 0.525 524 A N 0.140 122.942 122.820 -0.029 0.000 2.791 524 A HA -0.118 4.202 4.320 0.000 0.000 0.292 524 A C 0.297 177.946 177.584 0.109 0.000 1.487 524 A CA 0.343 52.386 52.037 0.010 0.000 0.760 524 A CB -2.643 16.302 19.000 -0.091 0.000 1.031 524 A HN 0.654 nan 8.150 nan 0.000 0.503 525 L N 1.626 122.905 121.223 0.094 0.000 2.559 525 L HA 0.355 4.696 4.340 0.000 0.000 0.274 525 L C -1.451 175.575 176.870 0.261 0.000 1.205 525 L CA -0.633 54.268 54.840 0.103 0.000 0.907 525 L CB 0.240 42.290 42.059 -0.016 0.000 1.153 525 L HN 0.370 nan 8.230 nan 0.000 0.490 526 P HA 0.274 nan 4.420 nan 0.000 0.280 526 P C -1.625 175.799 177.300 0.206 0.000 1.244 526 P CA -0.510 62.670 63.100 0.134 0.000 0.784 526 P CB 1.305 33.043 31.700 0.064 0.000 0.913 527 A N 2.827 125.677 122.820 0.051 0.000 2.319 527 A HA 0.501 4.821 4.320 0.000 0.000 0.310 527 A C -0.811 176.632 177.584 -0.236 0.000 1.152 527 A CA -0.508 51.464 52.037 -0.108 0.000 0.783 527 A CB 0.520 19.257 19.000 -0.439 0.000 1.184 527 A HN 0.363 nan 8.150 nan 0.000 0.474 528 D N 1.927 122.163 120.400 -0.273 0.000 2.349 528 D HA 0.497 5.137 4.640 0.000 0.000 0.232 528 D C -1.194 175.071 176.300 -0.058 0.000 1.071 528 D CA 0.430 54.364 54.000 -0.110 0.000 0.832 528 D CB 0.788 41.465 40.800 -0.204 0.000 1.086 528 D HN 0.319 nan 8.370 nan 0.000 0.504 529 F N 1.334 121.400 119.950 0.193 0.000 2.388 529 F HA 0.152 4.679 4.527 0.000 0.000 0.358 529 F C 1.587 177.521 175.800 0.223 0.000 1.122 529 F CA -0.794 57.300 58.000 0.157 0.000 1.056 529 F CB 1.523 40.552 39.000 0.047 0.000 1.155 529 F HN 0.158 nan 8.300 nan 0.000 0.461 530 D N 2.435 122.962 120.400 0.211 0.000 2.183 530 D HA -0.096 4.545 4.640 0.000 0.000 0.203 530 D C -0.360 176.095 176.300 0.260 0.000 0.969 530 D CA 1.549 55.452 54.000 -0.161 0.000 0.842 530 D CB 0.217 40.953 40.800 -0.106 0.000 0.957 530 D HN 0.453 nan 8.370 nan 0.000 0.484 531 Y N -3.273 117.234 120.300 0.346 0.000 2.689 531 Y HA 0.517 5.067 4.550 0.000 0.000 0.333 531 Y C -1.903 174.197 175.900 0.334 0.000 1.208 531 Y CA -1.916 56.292 58.100 0.181 0.000 1.055 531 Y CB 0.635 39.145 38.460 0.084 0.000 1.304 531 Y HN -0.203 nan 8.280 nan 0.000 0.455 532 F N 2.372 122.418 119.950 0.160 0.000 2.579 532 F HA 0.618 5.145 4.527 0.000 0.000 0.325 532 F C -0.794 175.191 175.800 0.307 0.000 1.162 532 F CA -0.419 57.746 58.000 0.274 0.000 0.946 532 F CB 1.638 40.831 39.000 0.321 0.000 1.211 532 F HN 0.820 nan 8.300 nan 0.000 0.447 533 T N 2.409 116.956 114.554 -0.013 0.000 2.902 533 T HA 0.509 4.859 4.350 0.000 0.000 0.283 533 T C -1.438 173.249 174.700 -0.021 0.000 1.009 533 T CA -0.618 61.514 62.100 0.053 0.000 1.051 533 T CB 1.871 70.783 68.868 0.073 0.000 0.999 533 T HN 0.595 nan 8.240 nan 0.000 0.474 534 Y N 1.094 121.411 120.300 0.029 0.000 2.307 534 Y HA 0.526 5.076 4.550 0.000 0.000 0.323 534 Y C -0.967 174.985 175.900 0.086 0.000 1.100 534 Y CA -0.940 57.174 58.100 0.023 0.000 1.140 534 Y CB 1.450 39.909 38.460 -0.002 0.000 1.159 534 Y HN 0.912 nan 8.280 nan 0.000 0.436 535 K N 5.584 125.757 120.400 -0.379 0.000 2.579 535 K HA 0.375 4.695 4.320 0.000 0.000 0.250 535 K C -1.223 175.177 176.600 -0.332 0.000 0.952 535 K CA -0.480 55.651 56.287 -0.260 0.000 0.857 535 K CB 1.128 33.557 32.500 -0.119 0.000 1.123 535 K HN 0.762 nan 8.250 nan 0.000 0.433 536 E N 3.544 123.561 120.200 -0.306 0.000 2.313 536 E HA 0.101 4.451 4.350 0.000 0.000 0.276 536 E C -0.174 176.387 176.600 -0.066 0.000 1.031 536 E CA -0.599 55.700 56.400 -0.167 0.000 0.857 536 E CB 0.971 30.612 29.700 -0.099 0.000 1.040 536 E HN 0.343 nan 8.360 nan 0.000 0.408 537 L N 0.000 121.205 121.223 -0.030 0.000 2.949 537 L HA 0.000 4.340 4.340 0.000 0.000 0.249 537 L CA 0.000 54.828 54.840 -0.021 0.000 0.813 537 L CB 0.000 42.045 42.059 -0.023 0.000 0.961 537 L HN 0.000 nan 8.230 nan 0.000 0.502