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 1h1q_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMENFQKVEK IGEGTYGVVY KARNKLTGEV VALKKIRLDT ETEGVPSTAI DATA SEQUENCE REISLLKELN HPNIVKLLDV IHTENKLYLV FEFLHQDLKK FMDASALTGI DATA SEQUENCE PLPLIKSYLF QLLQGLAFCH SHRVLHRDLK PQNLLINTEG AIKLADFGLA DATA SEQUENCE RAFGVPVRTY XHEVVTLWYR APEILLGCKY YSTAVDIWSL GCIFAEMVTR DATA SEQUENCE RALFPGDSEI DQLFRIFRTL GTPDEVVWPG VTSMPDYKPS FPKWARQDFS DATA SEQUENCE KVVPPLDEDG RSLLSQMLHY DPNKRISAKA ALAHPFFQDV TKPVPHL 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.602 174.600 0.003 0.000 1.055 0 S CA 0.000 58.202 58.200 0.004 0.000 1.107 0 S CB 0.000 63.215 63.200 0.026 0.000 0.593 1 M N 3.305 122.897 119.600 -0.014 0.000 2.633 1 M HA 0.260 4.740 4.480 -0.000 0.000 0.226 1 M C 1.431 177.721 176.300 -0.017 0.000 1.137 1 M CA 0.555 55.840 55.300 -0.024 0.000 1.020 1 M CB -1.393 31.094 32.600 -0.189 0.000 1.675 1 M HN 0.607 nan 8.290 nan 0.000 0.500 2 E N 1.626 121.796 120.200 -0.050 0.000 2.082 2 E HA -0.282 4.068 4.350 -0.000 0.000 0.215 2 E C 1.142 177.663 176.600 -0.131 0.000 1.048 2 E CA 2.027 58.381 56.400 -0.076 0.000 0.869 2 E CB 0.113 29.768 29.700 -0.075 0.000 0.773 2 E HN 0.468 nan 8.360 nan 0.000 0.466 3 N N -0.318 118.240 118.700 -0.236 0.000 2.453 3 N HA -0.054 4.686 4.740 -0.000 0.000 0.183 3 N C -0.056 175.147 175.510 -0.512 0.000 1.041 3 N CA 0.710 53.525 53.050 -0.391 0.000 0.900 3 N CB -0.173 38.005 38.487 -0.515 0.000 0.961 3 N HN 0.082 nan 8.380 nan 0.000 0.443 4 F N 0.489 120.375 119.950 -0.107 0.000 2.377 4 F HA 0.343 4.870 4.527 -0.000 0.000 0.328 4 F C 0.853 176.594 175.800 -0.099 0.000 1.094 4 F CA -0.983 56.953 58.000 -0.106 0.000 1.093 4 F CB 0.839 39.761 39.000 -0.130 0.000 1.214 4 F HN -0.259 nan 8.300 nan 0.000 0.518 5 Q N 2.736 122.600 119.800 0.107 0.000 2.381 5 Q HA 0.235 4.575 4.340 -0.000 0.000 0.263 5 Q C -0.969 175.051 176.000 0.033 0.000 1.030 5 Q CA -0.629 55.194 55.803 0.033 0.000 0.772 5 Q CB 0.773 29.514 28.738 0.004 0.000 1.232 5 Q HN 0.318 nan 8.270 nan 0.000 0.476 6 K N 2.527 122.927 120.400 0.001 0.000 2.448 6 K HA 0.077 4.397 4.320 -0.000 0.000 0.278 6 K C -0.051 176.562 176.600 0.021 0.000 1.009 6 K CA 0.106 56.386 56.287 -0.013 0.000 0.995 6 K CB 1.190 33.628 32.500 -0.104 0.000 0.917 6 K HN 0.480 nan 8.250 nan 0.000 0.481 7 V N 0.955 120.897 119.914 0.046 0.000 3.539 7 V HA 0.008 4.128 4.120 -0.000 0.000 0.262 7 V C 0.051 176.178 176.094 0.055 0.000 1.381 7 V CA 0.334 62.651 62.300 0.029 0.000 1.060 7 V CB -0.121 31.690 31.823 -0.019 0.000 0.842 7 V HN 1.018 nan 8.190 nan 0.000 0.445 8 E N -0.397 119.869 120.200 0.111 0.000 2.424 8 E HA 0.151 4.501 4.350 -0.000 0.000 0.283 8 E C -1.147 175.536 176.600 0.138 0.000 1.194 8 E CA -0.769 55.697 56.400 0.110 0.000 0.938 8 E CB 0.772 30.506 29.700 0.057 0.000 1.158 8 E HN 0.081 nan 8.360 nan 0.000 0.429 9 K N 1.974 122.405 120.400 0.052 0.000 2.126 9 K HA 0.391 4.711 4.320 -0.000 0.000 0.257 9 K C 0.142 176.659 176.600 -0.139 0.000 1.007 9 K CA -0.253 55.907 56.287 -0.212 0.000 0.928 9 K CB 0.674 32.995 32.500 -0.298 0.000 1.013 9 K HN 0.605 nan 8.250 nan 0.000 0.473 10 I N 0.524 120.978 120.570 -0.194 0.000 3.565 10 I HA 0.294 4.464 4.170 -0.000 0.000 0.287 10 I C 0.956 177.001 176.117 -0.119 0.000 1.193 10 I CA 0.091 61.337 61.300 -0.090 0.000 1.402 10 I CB 0.803 38.783 38.000 -0.034 0.000 1.284 10 I HN 0.857 nan 8.210 nan 0.000 0.454 11 G N 0.844 109.536 108.800 -0.180 0.000 2.324 11 G HA2 0.199 4.159 3.960 -0.000 0.000 0.293 11 G HA3 0.199 4.159 3.960 -0.000 0.000 0.293 11 G C -1.810 172.993 174.900 -0.162 0.000 1.297 11 G CA -0.775 44.235 45.100 -0.150 0.000 0.853 11 G HN 0.003 nan 8.290 nan 0.000 0.535 12 E N 0.056 120.183 120.200 -0.122 0.000 2.145 12 E HA 0.548 4.898 4.350 -0.000 0.000 0.270 12 E C 0.415 176.954 176.600 -0.101 0.000 0.906 12 E CA -0.415 55.919 56.400 -0.109 0.000 0.761 12 E CB 2.158 31.811 29.700 -0.079 0.000 1.116 12 E HN 0.728 nan 8.360 nan 0.000 0.408 13 G N 0.891 109.620 108.800 -0.118 0.000 3.134 13 G HA2 0.024 3.984 3.960 -0.000 0.000 0.158 13 G HA3 0.024 3.984 3.960 -0.000 0.000 0.158 13 G C 0.967 175.824 174.900 -0.071 0.000 1.334 13 G CA 0.402 45.438 45.100 -0.107 0.000 1.001 13 G HN 0.475 nan 8.290 nan 0.000 0.600 14 T N -1.728 112.799 114.554 -0.045 0.000 2.867 14 T HA 0.066 4.416 4.350 -0.000 0.000 0.268 14 T C 0.548 175.328 174.700 0.134 0.000 1.057 14 T CA 1.655 63.781 62.100 0.043 0.000 1.136 14 T CB -0.455 68.458 68.868 0.075 0.000 0.874 14 T HN 0.720 nan 8.240 nan 0.000 0.466 15 Y N -1.513 118.785 120.300 -0.003 0.000 2.562 15 Y HA 0.621 5.171 4.550 0.000 0.000 0.345 15 Y C 0.216 176.124 175.900 0.013 0.000 1.045 15 Y CA -1.248 56.854 58.100 0.004 0.000 1.028 15 Y CB 1.039 39.505 38.460 0.009 0.000 1.297 15 Y HN 0.407 nan 8.280 nan 0.000 0.463 16 G N 0.462 109.246 108.800 -0.027 0.000 2.877 16 G HA2 0.030 3.990 3.960 -0.000 0.000 0.279 16 G HA3 0.030 3.990 3.960 -0.000 0.000 0.279 16 G C -1.570 173.266 174.900 -0.106 0.000 1.431 16 G CA -0.369 44.679 45.100 -0.087 0.000 0.883 16 G HN 1.224 nan 8.290 nan 0.000 0.547 17 V N -0.588 119.300 119.914 -0.044 0.000 2.769 17 V HA 0.709 4.829 4.120 -0.000 0.000 0.312 17 V C 0.346 176.399 176.094 -0.068 0.000 1.061 17 V CA -0.677 61.578 62.300 -0.075 0.000 0.931 17 V CB 1.974 33.764 31.823 -0.056 0.000 1.010 17 V HN 1.065 nan 8.190 nan 0.000 0.433 18 V N 3.478 123.251 119.914 -0.235 0.000 2.487 18 V HA 0.547 4.667 4.120 -0.000 0.000 0.298 18 V C -1.341 174.519 176.094 -0.391 0.000 1.028 18 V CA -0.745 61.460 62.300 -0.159 0.000 0.860 18 V CB 1.456 33.227 31.823 -0.086 0.000 0.991 18 V HN 0.750 nan 8.190 nan 0.000 0.427 19 Y N 2.286 122.613 120.300 0.044 0.000 2.429 19 Y HA 0.544 5.093 4.550 -0.000 0.000 0.342 19 Y C 0.248 176.167 175.900 0.032 0.000 1.004 19 Y CA -0.939 57.183 58.100 0.036 0.000 1.075 19 Y CB 1.742 40.219 38.460 0.028 0.000 1.214 19 Y HN 0.562 nan 8.280 nan 0.000 0.455 20 K N 2.079 122.573 120.400 0.157 0.000 2.174 20 K HA 0.832 5.152 4.320 -0.000 0.000 0.275 20 K C -0.969 175.624 176.600 -0.011 0.000 1.015 20 K CA -0.218 56.072 56.287 0.004 0.000 0.933 20 K CB 0.683 33.111 32.500 -0.120 0.000 1.025 20 K HN 0.848 nan 8.250 nan 0.000 0.463 21 A N 3.932 126.709 122.820 -0.072 0.000 2.564 21 A HA 0.675 4.995 4.320 -0.000 0.000 0.288 21 A C -1.355 176.227 177.584 -0.003 0.000 1.164 21 A CA -1.015 51.014 52.037 -0.014 0.000 0.712 21 A CB 1.437 20.432 19.000 -0.007 0.000 1.303 21 A HN 0.812 nan 8.150 nan 0.000 0.418 22 R N 0.764 121.320 120.500 0.093 0.000 2.686 22 R HA 0.369 4.709 4.340 -0.000 0.000 0.283 22 R C -0.978 175.425 176.300 0.171 0.000 0.978 22 R CA -0.872 55.282 56.100 0.090 0.000 0.897 22 R CB 1.785 32.096 30.300 0.018 0.000 1.192 22 R HN 0.732 nan 8.270 nan 0.000 0.457 23 N N 2.468 121.232 118.700 0.106 0.000 2.430 23 N HA 0.028 4.768 4.740 -0.000 0.000 0.265 23 N C 0.254 175.685 175.510 -0.131 0.000 1.100 23 N CA 0.208 53.183 53.050 -0.124 0.000 0.961 23 N CB 1.031 39.469 38.487 -0.082 0.000 1.075 23 N HN 0.522 nan 8.380 nan 0.000 0.478 24 K N 3.022 123.311 120.400 -0.185 0.000 2.057 24 K HA -0.064 4.256 4.320 -0.000 0.000 0.207 24 K C 1.678 178.216 176.600 -0.104 0.000 1.049 24 K CA 1.152 57.369 56.287 -0.117 0.000 0.931 24 K CB 0.159 32.593 32.500 -0.111 0.000 0.714 24 K HN 0.526 nan 8.250 nan 0.000 0.440 25 L N 0.366 121.511 121.223 -0.131 0.000 2.072 25 L HA -0.124 4.216 4.340 -0.000 0.000 0.205 25 L C 2.602 179.429 176.870 -0.072 0.000 1.079 25 L CA 1.526 56.307 54.840 -0.098 0.000 0.752 25 L CB -0.454 41.535 42.059 -0.117 0.000 0.906 25 L HN 0.360 nan 8.230 nan 0.000 0.436 26 T N -4.943 109.568 114.554 -0.073 0.000 3.014 26 T HA 0.254 4.604 4.350 -0.000 0.000 0.250 26 T C 1.506 176.193 174.700 -0.021 0.000 1.060 26 T CA 0.562 62.638 62.100 -0.040 0.000 1.040 26 T CB 0.864 69.715 68.868 -0.027 0.000 0.971 26 T HN 0.415 nan 8.240 nan 0.000 0.497 27 G N 1.166 109.953 108.800 -0.023 0.000 2.199 27 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.254 27 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.254 27 G C -0.106 174.807 174.900 0.022 0.000 0.982 27 G CA 0.243 45.342 45.100 -0.002 0.000 0.632 27 G HN 0.779 nan 8.290 nan 0.000 0.529 28 E N 0.239 120.464 120.200 0.042 0.000 2.413 28 E HA 0.375 4.725 4.350 -0.000 0.000 0.263 28 E C 0.173 176.821 176.600 0.079 0.000 1.015 28 E CA -0.198 56.247 56.400 0.075 0.000 0.916 28 E CB 0.711 30.474 29.700 0.104 0.000 0.947 28 E HN 0.132 nan 8.360 nan 0.000 0.440 29 V N 5.854 125.805 119.914 0.061 0.000 2.364 29 V HA 0.198 4.318 4.120 -0.000 0.000 0.272 29 V C 0.139 176.260 176.094 0.046 0.000 1.036 29 V CA -0.381 61.894 62.300 -0.041 0.000 0.880 29 V CB 0.792 32.499 31.823 -0.192 0.000 0.991 29 V HN 0.487 nan 8.190 nan 0.000 0.460 30 V N 2.722 122.654 119.914 0.030 0.000 3.019 30 V HA 1.004 5.124 4.120 -0.000 0.000 0.317 30 V C 0.119 176.284 176.094 0.118 0.000 1.094 30 V CA -0.975 61.389 62.300 0.106 0.000 1.000 30 V CB 2.008 33.848 31.823 0.030 0.000 1.060 30 V HN 0.904 nan 8.190 nan 0.000 0.443 31 A N 3.455 126.416 122.820 0.235 0.000 2.249 31 A HA 0.787 5.107 4.320 -0.000 0.000 0.314 31 A C -0.512 177.201 177.584 0.216 0.000 1.290 31 A CA -0.549 51.645 52.037 0.261 0.000 0.893 31 A CB -0.038 19.108 19.000 0.243 0.000 1.165 31 A HN 0.914 nan 8.150 nan 0.000 0.530 32 L N 2.644 123.976 121.223 0.182 0.000 2.282 32 L HA 0.405 4.745 4.340 -0.000 0.000 0.288 32 L C 0.484 177.541 176.870 0.313 0.000 1.033 32 L CA -0.278 54.672 54.840 0.184 0.000 0.807 32 L CB 1.525 43.625 42.059 0.068 0.000 1.209 32 L HN 0.660 nan 8.230 nan 0.000 0.423 33 K N 4.298 124.877 120.400 0.297 0.000 2.299 33 K HA 0.205 4.525 4.320 -0.000 0.000 0.268 33 K C -0.555 176.129 176.600 0.141 0.000 1.075 33 K CA -0.602 55.815 56.287 0.217 0.000 0.936 33 K CB 0.658 33.330 32.500 0.286 0.000 1.228 33 K HN 0.296 nan 8.250 nan 0.000 0.454 34 K N 6.040 126.512 120.400 0.119 0.000 2.264 34 K HA 0.248 4.568 4.320 -0.000 0.000 0.277 34 K C -0.768 175.770 176.600 -0.104 0.000 1.067 34 K CA -0.456 55.758 56.287 -0.121 0.000 0.900 34 K CB 0.441 32.926 32.500 -0.025 0.000 1.124 34 K HN 0.603 nan 8.250 nan 0.000 0.469 35 I N 6.105 126.591 120.570 -0.141 0.000 2.307 35 I HA 0.242 4.412 4.170 -0.000 0.000 0.289 35 I C 0.594 176.677 176.117 -0.056 0.000 1.021 35 I CA -0.674 60.622 61.300 -0.006 0.000 1.224 35 I CB 0.934 39.001 38.000 0.113 0.000 1.376 35 I HN 0.246 nan 8.210 nan 0.000 0.470 36 R N 6.904 127.393 120.500 -0.019 0.000 2.399 36 R HA 0.284 4.624 4.340 -0.000 0.000 0.324 36 R C -0.192 176.109 176.300 0.001 0.000 1.030 36 R CA -0.201 55.886 56.100 -0.021 0.000 0.984 36 R CB 0.268 30.571 30.300 0.004 0.000 0.961 36 R HN 0.578 nan 8.270 nan 0.000 0.433 37 L N 2.402 123.622 121.223 -0.005 0.000 2.505 37 L HA 0.165 4.505 4.340 -0.000 0.000 0.226 37 L C 0.014 176.891 176.870 0.012 0.000 1.211 37 L CA 0.170 55.018 54.840 0.014 0.000 0.828 37 L CB 0.427 42.501 42.059 0.026 0.000 1.331 37 L HN 0.574 nan 8.230 nan 0.000 0.513 38 D N -0.886 119.521 120.400 0.013 0.000 2.227 38 D HA 0.083 4.723 4.640 -0.000 0.000 0.176 38 D C -0.806 175.499 176.300 0.009 0.000 1.228 38 D CA -0.277 53.729 54.000 0.010 0.000 1.043 38 D CB 0.751 41.558 40.800 0.011 0.000 1.758 38 D HN 0.533 nan 8.370 nan 0.000 0.544 39 T N -0.981 113.577 114.554 0.007 0.000 2.904 39 T HA 0.483 4.833 4.350 -0.000 0.000 0.290 39 T C 0.403 175.106 174.700 0.005 0.000 1.018 39 T CA -0.455 61.649 62.100 0.005 0.000 1.075 39 T CB 1.154 70.023 68.868 0.002 0.000 0.986 39 T HN 0.391 nan 8.240 nan 0.000 0.523 40 E N -0.781 119.422 120.200 0.005 0.000 2.246 40 E HA -0.179 4.171 4.350 -0.000 0.000 0.211 40 E C -0.082 176.521 176.600 0.005 0.000 1.278 40 E CA 1.154 57.556 56.400 0.004 0.000 0.694 40 E CB -2.804 26.898 29.700 0.004 0.000 1.166 40 E HN 0.844 nan 8.360 nan 0.000 0.370 41 T N -1.157 113.400 114.554 0.006 0.000 2.616 41 T HA 0.418 4.768 4.350 -0.000 0.000 0.208 41 T C 0.110 174.813 174.700 0.005 0.000 0.849 41 T CA -0.197 61.906 62.100 0.006 0.000 1.360 41 T CB 0.047 68.919 68.868 0.007 0.000 1.829 41 T HN 0.022 nan 8.240 nan 0.000 0.431 42 E N 0.187 120.389 120.200 0.004 0.000 2.498 42 E HA 0.480 4.830 4.350 -0.000 0.000 0.203 42 E C 0.798 177.399 176.600 0.002 0.000 1.013 42 E CA 0.857 57.258 56.400 0.001 0.000 0.927 42 E CB 0.207 29.906 29.700 -0.002 0.000 1.012 42 E HN 0.937 nan 8.360 nan 0.000 0.482 43 G N -0.117 108.686 108.800 0.006 0.000 2.488 43 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.237 43 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.237 43 G C -0.424 174.482 174.900 0.011 0.000 1.209 43 G CA -0.359 44.748 45.100 0.012 0.000 0.929 43 G HN 0.136 nan 8.290 nan 0.000 0.578 44 V N 3.630 123.554 119.914 0.016 0.000 2.479 44 V HA 0.399 4.519 4.120 -0.000 0.000 0.281 44 V C -1.169 174.904 176.094 -0.036 0.000 1.031 44 V CA -0.297 62.005 62.300 0.004 0.000 1.038 44 V CB 0.725 32.557 31.823 0.016 0.000 0.981 44 V HN 0.673 nan 8.190 nan 0.000 0.478 45 P HA 0.122 nan 4.420 nan 0.000 0.270 45 P C 0.854 178.068 177.300 -0.143 0.000 1.223 45 P CA -0.166 62.867 63.100 -0.112 0.000 0.785 45 P CB 0.459 32.068 31.700 -0.152 0.000 0.923 46 S N -0.508 115.118 115.700 -0.123 0.000 2.428 46 S HA -0.154 4.316 4.470 -0.000 0.000 0.230 46 S C 1.755 176.247 174.600 -0.180 0.000 1.014 46 S CA 1.400 59.532 58.200 -0.113 0.000 0.957 46 S CB -1.648 61.512 63.200 -0.067 0.000 0.784 46 S HN 0.694 nan 8.310 nan 0.000 0.499 47 T N 1.101 115.475 114.554 -0.299 0.000 2.708 47 T HA 0.018 4.368 4.350 -0.000 0.000 0.266 47 T C 1.987 176.322 174.700 -0.609 0.000 1.037 47 T CA 1.177 63.013 62.100 -0.440 0.000 1.146 47 T CB -0.855 67.696 68.868 -0.528 0.000 0.865 47 T HN 0.475 nan 8.240 nan 0.000 0.435 48 A N 1.076 123.420 122.820 -0.794 0.000 1.898 48 A HA 0.171 4.491 4.320 -0.000 0.000 0.216 48 A C 2.361 179.873 177.584 -0.120 0.000 1.181 48 A CA 1.292 53.128 52.037 -0.334 0.000 0.620 48 A CB -0.842 18.061 19.000 -0.162 0.000 0.819 48 A HN 0.532 nan 8.150 nan 0.000 0.442 49 I N -0.621 119.875 120.570 -0.123 0.000 2.286 49 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 49 I C 2.682 178.776 176.117 -0.039 0.000 1.115 49 I CA 1.277 62.537 61.300 -0.066 0.000 1.392 49 I CB -0.145 37.821 38.000 -0.057 0.000 1.065 49 I HN 0.249 nan 8.210 nan 0.000 0.418 50 R N -0.001 120.476 120.500 -0.038 0.000 2.062 50 R HA -0.186 4.154 4.340 -0.000 0.000 0.231 50 R C 2.233 178.564 176.300 0.051 0.000 1.136 50 R CA 1.607 57.711 56.100 0.007 0.000 0.948 50 R CB -0.459 29.849 30.300 0.014 0.000 0.845 50 R HN 0.354 nan 8.270 nan 0.000 0.430 51 E N 1.132 121.388 120.200 0.095 0.000 2.033 51 E HA -0.240 4.110 4.350 -0.000 0.000 0.199 51 E C 1.899 178.564 176.600 0.109 0.000 1.011 51 E CA 1.692 58.201 56.400 0.181 0.000 0.815 51 E CB -0.087 29.804 29.700 0.318 0.000 0.755 51 E HN 0.253 nan 8.360 nan 0.000 0.451 52 I N 1.091 121.703 120.570 0.070 0.000 2.127 52 I HA -0.285 3.884 4.170 -0.000 0.000 0.241 52 I C 2.740 178.844 176.117 -0.022 0.000 1.075 52 I CA 1.663 62.962 61.300 -0.001 0.000 1.334 52 I CB -0.703 37.274 38.000 -0.038 0.000 1.040 52 I HN 0.279 nan 8.210 nan 0.000 0.405 53 S N 1.003 116.694 115.700 -0.014 0.000 2.428 53 S HA -0.037 4.433 4.470 -0.000 0.000 0.230 53 S C 1.912 176.503 174.600 -0.014 0.000 1.014 53 S CA 0.694 58.883 58.200 -0.018 0.000 0.957 53 S CB -0.591 62.600 63.200 -0.014 0.000 0.784 53 S HN 0.400 nan 8.310 nan 0.000 0.499 54 L N -0.096 121.126 121.223 -0.002 0.000 2.127 54 L HA 0.154 4.494 4.340 -0.000 0.000 0.203 54 L C 2.309 179.132 176.870 -0.079 0.000 1.080 54 L CA 0.292 55.128 54.840 -0.008 0.000 0.768 54 L CB -0.560 41.530 42.059 0.052 0.000 0.924 54 L HN 0.251 nan 8.230 nan 0.000 0.444 55 L N 0.507 121.659 121.223 -0.118 0.000 2.261 55 L HA -0.175 4.165 4.340 -0.000 0.000 0.216 55 L C 2.093 178.894 176.870 -0.116 0.000 1.114 55 L CA 1.699 56.419 54.840 -0.200 0.000 0.777 55 L CB -0.751 41.230 42.059 -0.130 0.000 0.910 55 L HN 0.196 nan 8.230 nan 0.000 0.440 56 K N -1.175 119.183 120.400 -0.071 0.000 2.487 56 K HA -0.004 4.316 4.320 -0.000 0.000 0.192 56 K C 1.479 178.062 176.600 -0.028 0.000 1.027 56 K CA 0.239 56.496 56.287 -0.049 0.000 1.054 56 K CB 0.215 32.689 32.500 -0.043 0.000 0.824 56 K HN 0.350 nan 8.250 nan 0.000 0.510 57 E N 0.153 120.337 120.200 -0.026 0.000 2.364 57 E HA 0.126 4.476 4.350 -0.000 0.000 0.203 57 E C -0.132 176.481 176.600 0.021 0.000 0.888 57 E CA -0.038 56.361 56.400 -0.002 0.000 0.989 57 E CB 0.562 30.259 29.700 -0.005 0.000 0.985 57 E HN 0.124 nan 8.360 nan 0.000 0.499 58 L N 3.861 125.088 121.223 0.007 0.000 2.384 58 L HA 0.139 4.479 4.340 -0.000 0.000 0.258 58 L C -0.070 176.786 176.870 -0.022 0.000 1.266 58 L CA -0.401 54.505 54.840 0.110 0.000 1.162 58 L CB -0.696 41.322 42.059 -0.070 0.000 1.375 58 L HN 0.080 nan 8.230 nan 0.000 0.420 59 N N 2.295 120.965 118.700 -0.051 0.000 2.446 59 N HA 0.263 5.003 4.740 -0.000 0.000 0.265 59 N C -1.160 174.102 175.510 -0.413 0.000 0.975 59 N CA -0.381 52.563 53.050 -0.177 0.000 0.928 59 N CB 1.549 39.986 38.487 -0.083 0.000 1.160 59 N HN 0.479 nan 8.380 nan 0.000 0.495 60 H N 2.026 120.792 119.070 -0.507 0.000 3.079 60 H HA 0.356 4.912 4.556 -0.000 0.000 0.356 60 H C -2.196 172.943 175.328 -0.316 0.000 1.221 60 H CA -1.045 54.653 56.048 -0.585 0.000 1.185 60 H CB 2.116 31.281 29.762 -0.995 0.000 1.882 60 H HN 0.251 nan 8.280 nan 0.000 0.543 61 P HA -0.079 nan 4.420 nan 0.000 0.219 61 P C -0.167 177.061 177.300 -0.120 0.000 1.146 61 P CA 1.450 64.339 63.100 -0.351 0.000 0.808 61 P CB 0.212 31.650 31.700 -0.438 0.000 0.779 62 N N -1.600 117.177 118.700 0.128 0.000 2.214 62 N HA 0.199 4.939 4.740 -0.000 0.000 0.214 62 N C 0.006 175.564 175.510 0.080 0.000 1.132 62 N CA -0.090 53.026 53.050 0.109 0.000 0.856 62 N CB 0.315 38.868 38.487 0.110 0.000 1.020 62 N HN 0.121 nan 8.380 nan 0.000 0.509 63 I N 1.001 121.616 120.570 0.074 0.000 2.378 63 I HA 0.224 4.394 4.170 -0.000 0.000 0.291 63 I C 0.108 176.229 176.117 0.007 0.000 0.992 63 I CA -1.040 60.290 61.300 0.051 0.000 1.154 63 I CB 1.852 39.844 38.000 -0.014 0.000 1.315 63 I HN -0.202 nan 8.210 nan 0.000 0.448 64 V N 6.392 126.327 119.914 0.035 0.000 2.814 64 V HA -0.117 4.003 4.120 -0.000 0.000 0.307 64 V C 0.583 176.701 176.094 0.040 0.000 1.089 64 V CA 0.438 62.740 62.300 0.004 0.000 1.212 64 V CB 0.531 32.327 31.823 -0.045 0.000 0.912 64 V HN 0.641 nan 8.190 nan 0.000 0.497 65 K N 4.348 124.789 120.400 0.069 0.000 2.262 65 K HA 0.414 4.734 4.320 -0.000 0.000 0.282 65 K C -0.683 176.033 176.600 0.193 0.000 1.066 65 K CA -0.700 55.635 56.287 0.080 0.000 0.901 65 K CB 0.859 33.375 32.500 0.028 0.000 1.089 65 K HN 0.536 nan 8.250 nan 0.000 0.476 66 L N 6.530 127.820 121.223 0.113 0.000 2.268 66 L HA 0.195 4.535 4.340 -0.000 0.000 0.289 66 L C 0.273 177.086 176.870 -0.095 0.000 1.064 66 L CA 0.113 54.909 54.840 -0.073 0.000 0.824 66 L CB 0.505 42.417 42.059 -0.246 0.000 1.202 66 L HN 0.835 nan 8.230 nan 0.000 0.433 67 L N 2.881 124.055 121.223 -0.082 0.000 2.156 67 L HA 0.190 4.530 4.340 -0.000 0.000 0.208 67 L C 0.321 177.155 176.870 -0.060 0.000 1.095 67 L CA 0.711 55.528 54.840 -0.039 0.000 0.770 67 L CB -0.196 41.870 42.059 0.013 0.000 0.914 67 L HN 0.736 nan 8.230 nan 0.000 0.439 68 D N -2.623 117.704 120.400 -0.122 0.000 2.725 68 D HA 0.343 4.983 4.640 -0.000 0.000 0.292 68 D C -1.587 174.644 176.300 -0.115 0.000 1.288 68 D CA -0.251 53.701 54.000 -0.080 0.000 0.784 68 D CB 2.061 42.857 40.800 -0.006 0.000 1.308 68 D HN -0.335 nan 8.370 nan 0.000 0.429 69 V N 1.841 121.719 119.914 -0.059 0.000 2.509 69 V HA 0.437 4.557 4.120 -0.000 0.000 0.289 69 V C -0.183 175.931 176.094 0.033 0.000 1.026 69 V CA -0.587 61.683 62.300 -0.049 0.000 0.872 69 V CB 1.341 33.105 31.823 -0.098 0.000 1.017 69 V HN 0.461 nan 8.190 nan 0.000 0.436 70 I N 4.041 124.669 120.570 0.097 0.000 2.291 70 I HA 0.293 4.463 4.170 -0.000 0.000 0.292 70 I C 0.456 176.712 176.117 0.232 0.000 1.064 70 I CA -0.043 61.355 61.300 0.163 0.000 1.269 70 I CB 0.319 38.419 38.000 0.166 0.000 1.418 70 I HN 0.671 nan 8.210 nan 0.000 0.485 71 H N 6.317 125.432 119.070 0.075 0.000 2.726 71 H HA 0.256 4.812 4.556 -0.000 0.000 0.244 71 H C 0.083 175.443 175.328 0.052 0.000 1.669 71 H CA -0.597 55.484 56.048 0.054 0.000 1.293 71 H CB 0.293 30.073 29.762 0.031 0.000 1.640 71 H HN 0.598 nan 8.280 nan 0.000 0.553 72 T N 0.854 115.503 114.554 0.158 0.000 2.889 72 T HA -0.070 4.280 4.350 -0.000 0.000 0.340 72 T C 1.280 175.946 174.700 -0.057 0.000 1.145 72 T CA -0.633 61.490 62.100 0.038 0.000 0.986 72 T CB 0.944 69.870 68.868 0.096 0.000 1.461 72 T HN 0.659 nan 8.240 nan 0.000 0.541 73 E N -0.375 119.801 120.200 -0.040 0.000 2.473 73 E HA 0.032 4.382 4.350 -0.000 0.000 0.204 73 E C 0.620 177.212 176.600 -0.014 0.000 0.994 73 E CA 0.177 56.546 56.400 -0.051 0.000 0.945 73 E CB 0.136 29.808 29.700 -0.047 0.000 0.990 73 E HN 0.569 nan 8.360 nan 0.000 0.493 74 N N -0.411 118.291 118.700 0.004 0.000 2.503 74 N HA 0.118 4.858 4.740 -0.000 0.000 0.210 74 N C -0.500 175.009 175.510 -0.001 0.000 1.077 74 N CA 0.050 53.104 53.050 0.007 0.000 0.855 74 N CB 0.524 39.020 38.487 0.015 0.000 1.323 74 N HN -0.189 nan 8.380 nan 0.000 0.452 75 K N 0.229 120.627 120.400 -0.003 0.000 2.375 75 K HA 0.566 4.886 4.320 -0.000 0.000 0.249 75 K C -1.795 174.778 176.600 -0.044 0.000 0.942 75 K CA -0.599 55.642 56.287 -0.077 0.000 0.806 75 K CB 2.577 35.002 32.500 -0.124 0.000 1.227 75 K HN 0.026 nan 8.250 nan 0.000 0.430 76 L N 2.511 123.658 121.223 -0.128 0.000 2.376 76 L HA 0.538 4.878 4.340 -0.000 0.000 0.275 76 L C -1.818 174.939 176.870 -0.189 0.000 0.987 76 L CA -0.291 54.535 54.840 -0.024 0.000 0.828 76 L CB 0.759 42.848 42.059 0.050 0.000 1.249 76 L HN 0.557 nan 8.230 nan 0.000 0.409 77 Y N 5.179 125.495 120.300 0.026 0.000 2.341 77 Y HA 0.582 5.132 4.550 -0.000 0.000 0.337 77 Y C -0.375 175.478 175.900 -0.078 0.000 1.014 77 Y CA -0.665 57.425 58.100 -0.017 0.000 1.111 77 Y CB 1.751 40.181 38.460 -0.050 0.000 1.194 77 Y HN 0.382 nan 8.280 nan 0.000 0.462 78 L N 4.778 126.028 121.223 0.045 0.000 2.296 78 L HA 0.525 4.865 4.340 -0.000 0.000 0.286 78 L C -0.768 175.950 176.870 -0.254 0.000 1.023 78 L CA -1.064 53.658 54.840 -0.198 0.000 0.812 78 L CB 1.296 43.137 42.059 -0.362 0.000 1.223 78 L HN 0.322 nan 8.230 nan 0.000 0.421 79 V N 3.965 123.673 119.914 -0.342 0.000 2.407 79 V HA 0.459 4.579 4.120 -0.000 0.000 0.278 79 V C -0.329 175.603 176.094 -0.271 0.000 1.037 79 V CA -0.198 61.950 62.300 -0.254 0.000 0.900 79 V CB 1.161 32.870 31.823 -0.189 0.000 0.983 79 V HN 0.432 nan 8.190 nan 0.000 0.459 80 F N 1.754 121.688 119.950 -0.027 0.000 2.588 80 F HA 0.433 4.960 4.527 -0.000 0.000 0.314 80 F C 0.433 176.249 175.800 0.028 0.000 1.069 80 F CA -1.070 56.930 58.000 -0.000 0.000 0.931 80 F CB 1.698 40.699 39.000 0.001 0.000 1.260 80 F HN 0.634 nan 8.300 nan 0.000 0.465 81 E N 2.078 122.424 120.200 0.243 0.000 2.465 81 E HA 0.034 4.384 4.350 -0.000 0.000 0.260 81 E C -1.182 175.493 176.600 0.126 0.000 0.980 81 E CA -0.190 56.298 56.400 0.146 0.000 0.927 81 E CB 0.611 30.358 29.700 0.079 0.000 0.934 81 E HN 0.471 nan 8.360 nan 0.000 0.459 82 F N 4.375 124.310 119.950 -0.024 0.000 2.385 82 F HA 0.484 5.011 4.527 -0.000 0.000 0.336 82 F C -1.375 174.284 175.800 -0.234 0.000 1.100 82 F CA -0.801 57.142 58.000 -0.095 0.000 1.116 82 F CB 0.701 39.664 39.000 -0.061 0.000 1.166 82 F HN 0.462 nan 8.300 nan 0.000 0.511 83 L N 5.209 125.558 121.223 -1.457 0.000 2.323 83 L HA 0.362 4.702 4.340 -0.000 0.000 0.265 83 L C 1.088 176.972 176.870 -1.643 0.000 1.012 83 L CA -0.647 53.382 54.840 -1.351 0.000 0.820 83 L CB 1.741 43.412 42.059 -0.646 0.000 1.334 83 L HN 0.631 nan 8.230 nan 0.000 0.427 84 H N -0.014 118.723 119.070 -0.553 0.000 2.333 84 H HA 0.024 4.580 4.556 0.000 0.000 0.302 84 H C 0.270 175.487 175.328 -0.185 0.000 1.075 84 H CA 1.034 56.916 56.048 -0.277 0.000 1.348 84 H CB 0.480 30.193 29.762 -0.082 0.000 1.393 84 H HN 0.542 nan 8.280 nan 0.000 0.509 85 Q N 0.786 120.516 119.800 -0.116 0.000 2.814 85 Q HA 0.226 4.566 4.340 -0.000 0.000 0.322 85 Q C -1.663 174.264 176.000 -0.122 0.000 0.888 85 Q CA -0.815 54.946 55.803 -0.071 0.000 0.768 85 Q CB 2.131 30.887 28.738 0.029 0.000 1.443 85 Q HN 0.276 nan 8.270 nan 0.000 0.497 86 D N -0.234 120.117 120.400 -0.080 0.000 2.326 86 D HA 0.250 4.890 4.640 -0.000 0.000 0.248 86 D C 0.672 176.942 176.300 -0.051 0.000 1.001 86 D CA -0.732 53.206 54.000 -0.105 0.000 0.961 86 D CB 0.976 41.717 40.800 -0.099 0.000 1.183 86 D HN 0.443 nan 8.370 nan 0.000 0.502 87 L N 0.583 121.755 121.223 -0.086 0.000 2.083 87 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 87 L C 2.040 178.968 176.870 0.097 0.000 1.083 87 L CA 1.839 56.670 54.840 -0.015 0.000 0.752 87 L CB -0.841 41.165 42.059 -0.089 0.000 0.899 87 L HN 0.686 nan 8.230 nan 0.000 0.433 88 K N -0.234 120.192 120.400 0.043 0.000 2.002 88 K HA -0.229 4.091 4.320 -0.000 0.000 0.209 88 K C 2.166 178.809 176.600 0.071 0.000 1.048 88 K CA 1.719 58.042 56.287 0.061 0.000 0.930 88 K CB -0.177 32.341 32.500 0.030 0.000 0.714 88 K HN 0.327 nan 8.250 nan 0.000 0.438 89 K N -0.326 120.108 120.400 0.058 0.000 2.097 89 K HA -0.157 4.163 4.320 -0.000 0.000 0.206 89 K C 2.097 178.768 176.600 0.117 0.000 1.049 89 K CA 1.570 57.895 56.287 0.062 0.000 0.933 89 K CB -0.233 32.290 32.500 0.039 0.000 0.717 89 K HN 0.187 nan 8.250 nan 0.000 0.442 90 F N 1.140 121.089 119.950 -0.002 0.000 2.187 90 F HA -0.096 4.430 4.527 -0.000 0.000 0.295 90 F C 2.295 178.116 175.800 0.035 0.000 1.091 90 F CA 1.054 59.066 58.000 0.020 0.000 1.308 90 F CB -0.172 38.853 39.000 0.042 0.000 1.030 90 F HN -0.137 nan 8.300 nan 0.000 0.487 91 M N 0.594 120.292 119.600 0.163 0.000 2.082 91 M HA -0.281 4.199 4.480 -0.000 0.000 0.258 91 M C 1.626 177.890 176.300 -0.061 0.000 1.069 91 M CA 2.297 57.623 55.300 0.043 0.000 1.102 91 M CB -0.472 32.195 32.600 0.113 0.000 1.336 91 M HN 0.040 nan 8.290 nan 0.000 0.404 92 D N -0.315 120.072 120.400 -0.022 0.000 2.263 92 D HA -0.053 4.587 4.640 -0.000 0.000 0.208 92 D C 1.715 177.972 176.300 -0.072 0.000 0.971 92 D CA 1.398 55.380 54.000 -0.030 0.000 0.867 92 D CB -0.069 40.732 40.800 0.001 0.000 0.929 92 D HN 0.501 nan 8.370 nan 0.000 0.492 93 A N 0.244 122.990 122.820 -0.123 0.000 2.081 93 A HA -0.000 4.320 4.320 -0.000 0.000 0.214 93 A C 1.952 179.397 177.584 -0.232 0.000 1.158 93 A CA 0.856 52.800 52.037 -0.155 0.000 0.724 93 A CB 0.052 18.964 19.000 -0.147 0.000 0.826 93 A HN 0.202 nan 8.150 nan 0.000 0.463 94 S N -0.904 114.593 115.700 -0.339 0.000 2.572 94 S HA 0.461 4.931 4.470 -0.000 0.000 0.228 94 S C 1.293 175.791 174.600 -0.171 0.000 0.963 94 S CA 0.451 58.454 58.200 -0.329 0.000 0.939 94 S CB 0.165 63.013 63.200 -0.587 0.000 0.804 94 S HN 0.649 nan 8.310 nan 0.000 0.480 95 A N 1.078 123.825 122.820 -0.122 0.000 2.239 95 A HA 0.402 4.722 4.320 -0.000 0.000 0.209 95 A C 1.723 179.275 177.584 -0.055 0.000 1.171 95 A CA 0.348 52.341 52.037 -0.073 0.000 0.768 95 A CB -0.550 18.418 19.000 -0.055 0.000 0.790 95 A HN 0.597 nan 8.150 nan 0.000 0.478 96 L N -1.672 119.518 121.223 -0.055 0.000 2.269 96 L HA 0.039 4.379 4.340 -0.000 0.000 0.200 96 L C 1.387 178.238 176.870 -0.031 0.000 1.069 96 L CA 1.296 56.114 54.840 -0.037 0.000 0.804 96 L CB 0.049 42.090 42.059 -0.030 0.000 0.987 96 L HN 0.280 nan 8.230 nan 0.000 0.468 97 T N -0.383 114.150 114.554 -0.034 0.000 3.266 97 T HA 0.403 4.753 4.350 -0.000 0.000 0.278 97 T C 0.768 175.453 174.700 -0.025 0.000 1.010 97 T CA 0.145 62.231 62.100 -0.022 0.000 0.909 97 T CB 0.192 69.055 68.868 -0.008 0.000 1.122 97 T HN 0.418 nan 8.240 nan 0.000 0.536 98 G N 2.479 111.255 108.800 -0.039 0.000 2.681 98 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.320 98 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.320 98 G C -0.303 174.589 174.900 -0.014 0.000 1.339 98 G CA -0.506 44.575 45.100 -0.031 0.000 0.916 98 G HN 0.616 nan 8.290 nan 0.000 0.559 99 I N 2.052 122.644 120.570 0.037 0.000 2.315 99 I HA 0.279 4.449 4.170 -0.000 0.000 0.291 99 I C -1.724 174.445 176.117 0.086 0.000 1.006 99 I CA -1.870 59.497 61.300 0.111 0.000 1.265 99 I CB 1.537 39.675 38.000 0.229 0.000 1.387 99 I HN 0.243 nan 8.210 nan 0.000 0.475 100 P HA 0.009 nan 4.420 nan 0.000 0.268 100 P C 0.914 178.242 177.300 0.045 0.000 1.208 100 P CA -0.331 62.794 63.100 0.042 0.000 0.777 100 P CB 1.011 32.726 31.700 0.025 0.000 0.875 101 L N 3.184 124.432 121.223 0.042 0.000 1.989 101 L HA -0.127 4.213 4.340 -0.000 0.000 0.211 101 L C -0.707 176.168 176.870 0.009 0.000 1.071 101 L CA 2.705 57.582 54.840 0.061 0.000 0.749 101 L CB -2.011 40.079 42.059 0.051 0.000 0.890 101 L HN 0.343 nan 8.230 nan 0.000 0.431 102 P HA -0.229 nan 4.420 nan 0.000 0.216 102 P C 1.807 179.043 177.300 -0.107 0.000 1.157 102 P CA 1.363 64.413 63.100 -0.084 0.000 0.880 102 P CB -0.072 31.584 31.700 -0.073 0.000 0.791 103 L N -1.176 119.973 121.223 -0.123 0.000 2.093 103 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 103 L C 2.244 178.936 176.870 -0.298 0.000 1.085 103 L CA 1.533 56.197 54.840 -0.294 0.000 0.755 103 L CB -1.027 40.872 42.059 -0.266 0.000 0.904 103 L HN -0.128 nan 8.230 nan 0.000 0.435 104 I N -0.621 119.930 120.570 -0.031 0.000 2.113 104 I HA -0.350 3.820 4.170 -0.000 0.000 0.238 104 I C 2.546 178.770 176.117 0.178 0.000 1.070 104 I CA 1.620 63.007 61.300 0.144 0.000 1.332 104 I CB -0.476 37.682 38.000 0.262 0.000 1.044 104 I HN 0.262 nan 8.210 nan 0.000 0.402 105 K N 0.652 121.139 120.400 0.144 0.000 2.020 105 K HA -0.261 4.059 4.320 -0.000 0.000 0.212 105 K C 2.406 179.150 176.600 0.241 0.000 1.050 105 K CA 2.182 58.554 56.287 0.142 0.000 0.929 105 K CB -0.194 32.187 32.500 -0.199 0.000 0.714 105 K HN 0.173 nan 8.250 nan 0.000 0.443 106 S N -0.570 115.178 115.700 0.080 0.000 2.353 106 S HA -0.180 4.290 4.470 -0.000 0.000 0.222 106 S C 1.989 176.717 174.600 0.212 0.000 1.035 106 S CA 1.293 59.554 58.200 0.101 0.000 1.025 106 S CB -0.442 62.731 63.200 -0.046 0.000 0.902 106 S HN 0.383 nan 8.310 nan 0.000 0.440 107 Y N 1.237 121.593 120.300 0.095 0.000 2.165 107 Y HA -0.017 4.533 4.550 -0.000 0.000 0.286 107 Y C 2.345 178.289 175.900 0.073 0.000 1.155 107 Y CA 0.679 58.811 58.100 0.053 0.000 1.164 107 Y CB -1.337 37.139 38.460 0.027 0.000 0.978 107 Y HN 0.307 nan 8.280 nan 0.000 0.513 108 L N -1.011 120.379 121.223 0.279 0.000 2.017 108 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 108 L C 2.258 179.243 176.870 0.192 0.000 1.073 108 L CA 1.526 56.479 54.840 0.189 0.000 0.745 108 L CB -1.045 41.033 42.059 0.031 0.000 0.894 108 L HN 0.113 nan 8.230 nan 0.000 0.432 109 F N 0.251 120.226 119.950 0.042 0.000 2.095 109 F HA -0.268 4.259 4.527 -0.000 0.000 0.298 109 F C 2.520 178.216 175.800 -0.174 0.000 1.104 109 F CA 2.060 59.864 58.000 -0.327 0.000 1.232 109 F CB -0.446 38.353 39.000 -0.335 0.000 0.987 109 F HN 0.243 nan 8.300 nan 0.000 0.475 110 Q N -0.125 119.674 119.800 -0.002 0.000 2.046 110 Q HA -0.183 4.157 4.340 -0.000 0.000 0.200 110 Q C 2.315 178.265 176.000 -0.082 0.000 0.975 110 Q CA 1.921 57.691 55.803 -0.055 0.000 0.836 110 Q CB -0.399 28.377 28.738 0.063 0.000 0.896 110 Q HN 0.433 nan 8.270 nan 0.000 0.428 111 L N 0.334 121.528 121.223 -0.048 0.000 2.079 111 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 111 L C 2.243 179.041 176.870 -0.120 0.000 1.081 111 L CA 0.971 55.760 54.840 -0.084 0.000 0.752 111 L CB -0.445 41.578 42.059 -0.060 0.000 0.896 111 L HN 0.205 nan 8.230 nan 0.000 0.433 112 L N -1.013 120.126 121.223 -0.140 0.000 2.093 112 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 112 L C 2.709 179.457 176.870 -0.204 0.000 1.085 112 L CA 1.079 55.830 54.840 -0.149 0.000 0.755 112 L CB -0.518 41.465 42.059 -0.127 0.000 0.904 112 L HN 0.298 nan 8.230 nan 0.000 0.435 113 Q N -0.146 119.482 119.800 -0.286 0.000 2.061 113 Q HA -0.171 4.169 4.340 -0.000 0.000 0.204 113 Q C 2.354 178.194 176.000 -0.267 0.000 0.984 113 Q CA 1.625 57.288 55.803 -0.233 0.000 0.846 113 Q CB -0.486 28.140 28.738 -0.185 0.000 0.902 113 Q HN 0.617 nan 8.270 nan 0.000 0.421 114 G N 0.737 109.379 108.800 -0.264 0.000 2.408 114 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 114 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 114 G C 1.365 176.140 174.900 -0.209 0.000 1.150 114 G CA 0.386 45.267 45.100 -0.364 0.000 0.776 114 G HN 0.192 nan 8.290 nan 0.000 0.542 115 L N 1.195 122.305 121.223 -0.190 0.000 2.093 115 L HA 0.208 4.548 4.340 -0.000 0.000 0.208 115 L C 3.062 179.759 176.870 -0.287 0.000 1.085 115 L CA 1.894 56.581 54.840 -0.255 0.000 0.755 115 L CB -0.515 41.405 42.059 -0.231 0.000 0.904 115 L HN 0.228 nan 8.230 nan 0.000 0.435 116 A N -1.166 121.570 122.820 -0.140 0.000 1.898 116 A HA -0.256 4.064 4.320 -0.000 0.000 0.216 116 A C 2.275 179.887 177.584 0.046 0.000 1.181 116 A CA 1.686 53.709 52.037 -0.023 0.000 0.620 116 A CB -1.143 17.861 19.000 0.005 0.000 0.819 116 A HN 0.489 nan 8.150 nan 0.000 0.442 117 F N 0.415 120.278 119.950 -0.145 0.000 2.161 117 F HA -0.275 4.252 4.527 0.000 0.000 0.300 117 F C 2.454 178.304 175.800 0.083 0.000 1.089 117 F CA 1.785 59.750 58.000 -0.059 0.000 1.282 117 F CB -0.379 38.402 39.000 -0.366 0.000 1.010 117 F HN 0.320 nan 8.300 nan 0.000 0.485 118 C N -0.302 119.078 119.300 0.134 0.000 2.462 118 C HA -0.180 4.280 4.460 -0.000 0.000 0.278 118 C C 2.689 177.855 174.990 0.293 0.000 1.253 118 C CA 1.075 60.204 59.018 0.185 0.000 1.713 118 C CB -1.495 26.364 27.740 0.197 0.000 2.049 118 C HN 0.496 nan 8.230 nan 0.000 0.477 119 H N 0.391 119.598 119.070 0.229 0.000 2.319 119 H HA -0.100 4.456 4.556 -0.000 0.000 0.299 119 H C 2.546 177.992 175.328 0.195 0.000 1.092 119 H CA 1.832 58.060 56.048 0.300 0.000 1.302 119 H CB -0.946 28.948 29.762 0.220 0.000 1.373 119 H HN 0.332 nan 8.280 nan 0.000 0.497 120 S N -0.097 115.717 115.700 0.189 0.000 2.400 120 S HA -0.155 4.315 4.470 -0.000 0.000 0.232 120 S C 0.592 175.005 174.600 -0.312 0.000 1.025 120 S CA 1.076 59.239 58.200 -0.062 0.000 0.993 120 S CB -0.186 62.941 63.200 -0.122 0.000 0.808 120 S HN 0.568 nan 8.310 nan 0.000 0.478 121 H N 0.597 119.535 119.070 -0.219 0.000 2.539 121 H HA 0.336 4.892 4.556 -0.000 0.000 0.293 121 H C 0.165 175.357 175.328 -0.227 0.000 1.156 121 H CA -0.344 55.551 56.048 -0.255 0.000 1.012 121 H CB -0.173 29.392 29.762 -0.328 0.000 1.600 121 H HN 0.203 nan 8.280 nan 0.000 0.538 122 R N -1.302 119.025 120.500 -0.289 0.000 3.109 122 R HA -0.154 4.186 4.340 -0.000 0.000 0.241 122 R C -1.545 174.538 176.300 -0.362 0.000 0.882 122 R CA 0.243 55.826 56.100 -0.862 0.000 0.604 122 R CB -3.149 26.540 30.300 -1.019 0.000 1.040 122 R HN 0.169 nan 8.270 nan 0.000 0.480 123 V N 1.334 121.391 119.914 0.240 0.000 2.656 123 V HA 0.525 4.645 4.120 -0.000 0.000 0.307 123 V C 0.301 176.784 176.094 0.648 0.000 1.051 123 V CA -0.950 61.591 62.300 0.401 0.000 0.893 123 V CB 2.148 34.153 31.823 0.304 0.000 0.999 123 V HN 0.379 nan 8.190 nan 0.000 0.426 124 L N 3.769 125.293 121.223 0.502 0.000 2.307 124 L HA 0.490 4.830 4.340 -0.000 0.000 0.284 124 L C 1.231 178.270 176.870 0.281 0.000 1.023 124 L CA -0.620 54.442 54.840 0.371 0.000 0.810 124 L CB 1.466 43.633 42.059 0.179 0.000 1.231 124 L HN 0.796 nan 8.230 nan 0.000 0.423 125 H N 4.878 124.043 119.070 0.158 0.000 2.372 125 H HA 0.044 4.600 4.556 -0.000 0.000 0.301 125 H C 0.397 175.692 175.328 -0.055 0.000 1.065 125 H CA 0.982 57.000 56.048 -0.050 0.000 1.364 125 H CB 0.559 30.206 29.762 -0.192 0.000 1.406 125 H HN 0.590 nan 8.280 nan 0.000 0.521 126 R N 0.488 121.027 120.500 0.065 0.000 3.651 126 R HA -0.185 4.155 4.340 -0.000 0.000 0.292 126 R C -0.759 175.543 176.300 0.003 0.000 1.161 126 R CA 0.938 57.054 56.100 0.026 0.000 0.787 126 R CB -1.765 28.536 30.300 0.002 0.000 1.249 126 R HN 0.430 nan 8.270 nan 0.000 0.476 127 D N -0.436 120.064 120.400 0.167 0.000 3.941 127 D HA 0.100 4.740 4.640 -0.000 0.000 0.254 127 D C -0.327 176.056 176.300 0.138 0.000 1.536 127 D CA -0.195 53.859 54.000 0.090 0.000 0.788 127 D CB 0.230 40.997 40.800 -0.055 0.000 1.432 127 D HN 0.139 nan 8.370 nan 0.000 0.733 128 L N 1.794 123.075 121.223 0.097 0.000 2.453 128 L HA 0.294 4.634 4.340 -0.000 0.000 0.272 128 L C 0.507 177.210 176.870 -0.278 0.000 1.182 128 L CA 0.663 55.406 54.840 -0.162 0.000 0.858 128 L CB 0.542 42.492 42.059 -0.181 0.000 1.120 128 L HN 0.210 nan 8.230 nan 0.000 0.474 129 K N 1.897 122.046 120.400 -0.418 0.000 2.660 129 K HA 0.298 4.618 4.320 -0.000 0.000 0.285 129 K C -2.824 173.542 176.600 -0.390 0.000 0.997 129 K CA -1.318 54.541 56.287 -0.713 0.000 0.861 129 K CB 1.113 33.236 32.500 -0.628 0.000 1.469 129 K HN -0.050 nan 8.250 nan 0.000 0.395 130 P HA -0.246 nan 4.420 nan 0.000 0.217 130 P C 0.773 177.995 177.300 -0.131 0.000 1.148 130 P CA 1.329 64.340 63.100 -0.150 0.000 0.828 130 P CB 0.089 31.767 31.700 -0.035 0.000 0.783 131 Q N -0.734 118.991 119.800 -0.125 0.000 2.170 131 Q HA -0.103 4.237 4.340 -0.000 0.000 0.203 131 Q C 1.139 177.059 176.000 -0.132 0.000 0.976 131 Q CA 1.222 56.959 55.803 -0.109 0.000 0.858 131 Q CB -1.378 27.303 28.738 -0.095 0.000 0.907 131 Q HN 0.367 nan 8.270 nan 0.000 0.433 132 N N 0.560 119.169 118.700 -0.152 0.000 2.398 132 N HA 0.125 4.864 4.740 -0.000 0.000 0.188 132 N C -0.110 175.284 175.510 -0.193 0.000 1.122 132 N CA 0.237 53.192 53.050 -0.157 0.000 0.866 132 N CB 0.372 38.778 38.487 -0.136 0.000 0.970 132 N HN 0.257 nan 8.380 nan 0.000 0.462 133 L N 1.662 122.765 121.223 -0.202 0.000 2.277 133 L HA 0.424 4.764 4.340 -0.000 0.000 0.284 133 L C -0.287 176.439 176.870 -0.239 0.000 1.028 133 L CA -0.442 54.261 54.840 -0.227 0.000 0.835 133 L CB 1.064 42.981 42.059 -0.236 0.000 1.215 133 L HN -0.234 nan 8.230 nan 0.000 0.425 134 L N 5.164 126.242 121.223 -0.241 0.000 2.312 134 L HA 0.602 4.942 4.340 -0.000 0.000 0.281 134 L C 0.016 176.713 176.870 -0.290 0.000 1.070 134 L CA -0.651 54.032 54.840 -0.261 0.000 0.805 134 L CB 1.377 43.273 42.059 -0.273 0.000 1.174 134 L HN 0.573 nan 8.230 nan 0.000 0.434 135 I N -0.107 120.291 120.570 -0.287 0.000 2.603 135 I HA 0.591 4.761 4.170 -0.000 0.000 0.300 135 I C -0.586 175.460 176.117 -0.119 0.000 1.017 135 I CA -0.735 60.403 61.300 -0.271 0.000 1.098 135 I CB 1.950 39.705 38.000 -0.409 0.000 1.279 135 I HN 0.631 nan 8.210 nan 0.000 0.437 136 N N 1.637 120.329 118.700 -0.013 0.000 2.741 136 N HA 0.345 5.085 4.740 -0.000 0.000 0.310 136 N C 0.478 176.064 175.510 0.127 0.000 1.295 136 N CA -0.185 53.018 53.050 0.255 0.000 0.893 136 N CB 0.818 39.421 38.487 0.193 0.000 1.247 136 N HN 0.734 nan 8.380 nan 0.000 0.596 137 T N -3.879 110.687 114.554 0.020 0.000 3.144 137 T HA 0.204 4.554 4.350 -0.000 0.000 0.249 137 T C 0.286 174.974 174.700 -0.021 0.000 1.089 137 T CA 0.261 62.309 62.100 -0.087 0.000 0.989 137 T CB -0.440 68.280 68.868 -0.246 0.000 0.992 137 T HN 0.599 nan 8.240 nan 0.000 0.540 138 E N 0.249 120.460 120.200 0.017 0.000 2.489 138 E HA 0.339 4.689 4.350 -0.000 0.000 0.204 138 E C 1.540 178.159 176.600 0.032 0.000 1.006 138 E CA 0.260 56.673 56.400 0.022 0.000 0.936 138 E CB 0.475 30.190 29.700 0.026 0.000 1.002 138 E HN 0.631 nan 8.360 nan 0.000 0.488 139 G N 1.542 110.375 108.800 0.054 0.000 2.218 139 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.216 139 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.216 139 G C 0.501 175.498 174.900 0.162 0.000 0.994 139 G CA -0.140 45.014 45.100 0.091 0.000 0.637 139 G HN 0.431 nan 8.290 nan 0.000 0.505 140 A N 0.067 122.935 122.820 0.080 0.000 2.483 140 A HA 0.644 4.964 4.320 -0.000 0.000 0.238 140 A C 0.121 177.699 177.584 -0.010 0.000 1.070 140 A CA 0.901 52.966 52.037 0.046 0.000 0.770 140 A CB 0.466 19.464 19.000 -0.003 0.000 1.008 140 A HN 1.455 nan 8.150 nan 0.000 0.497 141 I N 1.084 121.609 120.570 -0.075 0.000 2.498 141 I HA 0.542 4.712 4.170 -0.000 0.000 0.290 141 I C -0.635 175.378 176.117 -0.173 0.000 1.032 141 I CA -0.453 60.681 61.300 -0.277 0.000 1.073 141 I CB 1.449 39.137 38.000 -0.520 0.000 1.251 141 I HN 0.700 nan 8.210 nan 0.000 0.426 142 K N 7.243 127.534 120.400 -0.183 0.000 2.422 142 K HA 0.536 4.856 4.320 -0.000 0.000 0.251 142 K C -1.399 175.127 176.600 -0.124 0.000 0.933 142 K CA -0.795 55.422 56.287 -0.117 0.000 0.798 142 K CB 2.396 34.839 32.500 -0.095 0.000 1.238 142 K HN 0.501 nan 8.250 nan 0.000 0.428 143 L N 2.287 123.463 121.223 -0.078 0.000 2.455 143 L HA 0.369 4.709 4.340 -0.000 0.000 0.272 143 L C 0.248 177.136 176.870 0.030 0.000 1.174 143 L CA -0.016 54.752 54.840 -0.121 0.000 0.869 143 L CB 0.526 42.497 42.059 -0.147 0.000 1.130 143 L HN 0.739 nan 8.230 nan 0.000 0.474 144 A N 2.006 124.777 122.820 -0.081 0.000 2.483 144 A HA 0.584 4.904 4.320 -0.000 0.000 0.286 144 A C -0.601 177.007 177.584 0.040 0.000 1.207 144 A CA -0.462 51.587 52.037 0.021 0.000 0.764 144 A CB 1.187 20.107 19.000 -0.133 0.000 1.341 144 A HN 0.717 nan 8.150 nan 0.000 0.428 145 D N -1.455 118.979 120.400 0.055 0.000 3.908 145 D HA -0.146 4.494 4.640 -0.000 0.000 0.237 145 D C -0.677 175.625 176.300 0.003 0.000 1.091 145 D CA 0.631 54.650 54.000 0.033 0.000 1.147 145 D CB -0.984 39.787 40.800 -0.048 0.000 0.857 145 D HN 0.426 nan 8.370 nan 0.000 0.410 146 F N 0.713 120.701 119.950 0.063 0.000 2.664 146 F HA 0.288 4.815 4.527 -0.000 0.000 0.301 146 F C 2.281 178.096 175.800 0.024 0.000 1.126 146 F CA 0.344 58.345 58.000 0.002 0.000 1.373 146 F CB 0.329 39.393 39.000 0.106 0.000 1.042 146 F HN 0.395 nan 8.300 nan 0.000 0.535 147 G N 0.305 109.217 108.800 0.188 0.000 2.469 147 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.219 147 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.219 147 G C 1.452 176.391 174.900 0.066 0.000 1.150 147 G CA 0.690 45.943 45.100 0.255 0.000 0.763 147 G HN 0.187 nan 8.290 nan 0.000 0.561 148 L N 1.030 122.221 121.223 -0.054 0.000 2.612 148 L HA 0.439 4.779 4.340 -0.000 0.000 0.230 148 L C 1.769 178.579 176.870 -0.100 0.000 1.140 148 L CA -0.635 54.158 54.840 -0.077 0.000 0.896 148 L CB -1.425 40.574 42.059 -0.100 0.000 1.065 148 L HN 0.265 nan 8.230 nan 0.000 0.447 149 A N 0.458 123.218 122.820 -0.101 0.000 2.310 149 A HA 0.505 4.825 4.320 -0.000 0.000 0.260 149 A C 0.499 178.109 177.584 0.043 0.000 1.112 149 A CA -0.094 51.928 52.037 -0.026 0.000 0.804 149 A CB 0.701 19.780 19.000 0.132 0.000 1.081 149 A HN 0.328 nan 8.150 nan 0.000 0.499 150 R N -0.921 119.624 120.500 0.076 0.000 2.594 150 R HA 0.498 4.838 4.340 -0.000 0.000 0.265 150 R C -0.920 175.418 176.300 0.062 0.000 1.070 150 R CA -0.255 55.858 56.100 0.022 0.000 0.909 150 R CB 1.796 32.035 30.300 -0.101 0.000 1.243 150 R HN 1.082 nan 8.270 nan 0.000 0.455 151 A N 3.780 126.609 122.820 0.016 0.000 2.440 151 A HA 0.435 4.754 4.320 -0.000 0.000 0.251 151 A C -0.429 177.152 177.584 -0.006 0.000 1.089 151 A CA -0.089 51.950 52.037 0.002 0.000 0.779 151 A CB -0.167 18.821 19.000 -0.021 0.000 1.022 151 A HN 0.500 nan 8.150 nan 0.000 0.492 152 F N 0.793 120.694 119.950 -0.082 0.000 2.594 152 F HA 0.871 5.398 4.527 -0.000 0.000 0.335 152 F C 0.414 176.247 175.800 0.055 0.000 1.058 152 F CA -0.843 57.109 58.000 -0.081 0.000 0.981 152 F CB 1.021 39.988 39.000 -0.055 0.000 1.289 152 F HN 0.668 nan 8.300 nan 0.000 0.490 153 G N 0.158 109.183 108.800 0.374 0.000 2.489 153 G HA2 0.596 4.556 3.960 -0.000 0.000 0.327 153 G HA3 0.596 4.556 3.960 -0.000 0.000 0.327 153 G C -1.739 173.315 174.900 0.256 0.000 1.189 153 G CA -1.067 44.152 45.100 0.198 0.000 0.962 153 G HN 0.659 nan 8.290 nan 0.000 0.486 154 V N 1.970 121.963 119.914 0.130 0.000 2.532 154 V HA 0.387 4.507 4.120 -0.000 0.000 0.295 154 V C -1.414 174.727 176.094 0.079 0.000 1.041 154 V CA -1.123 61.251 62.300 0.124 0.000 0.926 154 V CB 1.043 32.906 31.823 0.066 0.000 0.992 154 V HN 0.852 nan 8.190 nan 0.000 0.457 155 P HA -0.004 nan 4.420 nan 0.000 0.266 155 P C -0.241 177.108 177.300 0.083 0.000 1.162 155 P CA 0.178 63.297 63.100 0.032 0.000 0.758 155 P CB 0.034 31.698 31.700 -0.058 0.000 0.774 156 V N 0.616 120.596 119.914 0.111 0.000 3.319 156 V HA 0.348 4.468 4.120 -0.000 0.000 0.303 156 V C 0.696 176.841 176.094 0.084 0.000 1.094 156 V CA -0.525 61.887 62.300 0.186 0.000 1.106 156 V CB 0.299 32.248 31.823 0.210 0.000 1.099 156 V HN 0.516 nan 8.190 nan 0.000 0.476 157 R N 0.036 120.489 120.500 -0.077 0.000 2.782 157 R HA 0.488 4.828 4.340 -0.000 0.000 0.258 157 R C -0.284 175.551 176.300 -0.775 0.000 1.055 157 R CA -0.665 55.329 56.100 -0.177 0.000 1.065 157 R CB 1.476 31.640 30.300 -0.227 0.000 1.172 157 R HN 0.864 nan 8.270 nan 0.000 0.510 158 T N 2.204 116.366 114.554 -0.653 0.000 2.853 158 T HA 0.159 4.509 4.350 -0.000 0.000 0.298 158 T C -0.551 173.738 174.700 -0.686 0.000 0.978 158 T CA 0.485 62.159 62.100 -0.710 0.000 1.152 158 T CB -0.063 68.521 68.868 -0.472 0.000 0.914 158 T HN 0.203 nan 8.240 nan 0.000 0.539 162 E N 2.589 122.741 120.200 -0.080 0.000 1.954 162 E HA 0.323 4.673 4.350 -0.000 0.000 0.272 162 E C -0.690 175.841 176.600 -0.116 0.000 1.170 162 E CA 0.238 56.578 56.400 -0.100 0.000 1.101 162 E CB 0.524 30.227 29.700 0.004 0.000 1.076 162 E HN 0.117 nan 8.360 nan 0.000 0.449 163 V N 2.034 121.824 119.914 -0.208 0.000 2.932 163 V HA 0.393 4.512 4.120 -0.000 0.000 0.307 163 V C -0.851 175.151 176.094 -0.153 0.000 1.147 163 V CA -0.954 61.251 62.300 -0.158 0.000 0.951 163 V CB 2.256 33.967 31.823 -0.187 0.000 1.031 163 V HN 0.361 nan 8.190 nan 0.000 0.426 164 V N 2.823 122.689 119.914 -0.080 0.000 3.471 164 V HA -0.161 3.959 4.120 -0.000 0.000 0.497 164 V C 0.243 176.350 176.094 0.021 0.000 0.682 164 V CA 0.499 62.791 62.300 -0.013 0.000 2.046 164 V CB -0.956 30.874 31.823 0.011 0.000 2.481 164 V HN 1.064 nan 8.190 nan 0.000 0.506 165 T N 5.083 119.682 114.554 0.075 0.000 2.940 165 T HA 0.218 4.568 4.350 -0.000 0.000 0.309 165 T C 1.052 175.816 174.700 0.107 0.000 1.056 165 T CA 0.505 62.646 62.100 0.068 0.000 1.137 165 T CB 0.758 69.682 68.868 0.093 0.000 0.976 165 T HN 0.810 nan 8.240 nan 0.000 0.547 166 L N 3.581 124.816 121.223 0.019 0.000 1.991 166 L HA -0.150 4.190 4.340 -0.000 0.000 0.221 166 L C 1.880 178.888 176.870 0.229 0.000 1.079 166 L CA 2.081 56.970 54.840 0.082 0.000 0.778 166 L CB -0.677 41.417 42.059 0.057 0.000 0.893 166 L HN 0.778 nan 8.230 nan 0.000 0.437 167 W N -1.305 119.962 121.300 -0.054 0.000 2.387 167 W HA -0.170 4.490 4.660 -0.000 0.000 0.272 167 W C 2.004 178.330 176.519 -0.322 0.000 1.224 167 W CA 0.803 58.005 57.345 -0.238 0.000 1.210 167 W CB -1.034 28.096 29.460 -0.549 0.000 1.125 167 W HN 0.288 nan 8.180 nan 0.000 0.572 168 Y N -1.032 119.511 120.300 0.406 0.000 2.507 168 Y HA 0.251 4.801 4.550 -0.000 0.000 0.254 168 Y C 1.333 177.483 175.900 0.417 0.000 1.171 168 Y CA -0.605 57.715 58.100 0.366 0.000 1.238 168 Y CB -0.346 38.252 38.460 0.230 0.000 1.148 168 Y HN -0.331 nan 8.280 nan 0.000 0.525 169 R N 1.531 122.259 120.500 0.381 0.000 2.441 169 R HA 0.584 4.924 4.340 -0.000 0.000 0.284 169 R C -0.005 176.267 176.300 -0.046 0.000 1.070 169 R CA -0.191 56.011 56.100 0.170 0.000 1.047 169 R CB 0.563 30.899 30.300 0.059 0.000 1.016 169 R HN 0.194 nan 8.270 nan 0.000 0.477 170 A N 5.430 128.075 122.820 -0.292 0.000 2.322 170 A HA 0.321 4.641 4.320 -0.000 0.000 0.269 170 A C -1.694 175.563 177.584 -0.544 0.000 1.094 170 A CA -1.532 50.001 52.037 -0.840 0.000 0.807 170 A CB 0.363 19.064 19.000 -0.498 0.000 1.047 170 A HN 0.705 nan 8.150 nan 0.000 0.487 171 P HA -0.160 nan 4.420 nan 0.000 0.218 171 P C 0.611 178.039 177.300 0.212 0.000 1.148 171 P CA 1.396 64.436 63.100 -0.099 0.000 0.822 171 P CB 0.165 31.899 31.700 0.058 0.000 0.784 172 E N -0.030 120.302 120.200 0.220 0.000 2.118 172 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 172 E C 2.142 178.877 176.600 0.226 0.000 0.992 172 E CA 1.065 57.671 56.400 0.343 0.000 0.804 172 E CB -1.013 28.845 29.700 0.264 0.000 0.741 172 E HN 0.327 nan 8.360 nan 0.000 0.458 173 I N 0.115 120.737 120.570 0.087 0.000 2.233 173 I HA -0.199 3.971 4.170 -0.000 0.000 0.243 173 I C 2.053 178.289 176.117 0.198 0.000 1.093 173 I CA 0.779 62.131 61.300 0.087 0.000 1.380 173 I CB -0.241 37.658 38.000 -0.169 0.000 1.067 173 I HN 0.044 nan 8.210 nan 0.000 0.413 174 L N 0.300 121.577 121.223 0.090 0.000 2.127 174 L HA -0.176 4.163 4.340 -0.000 0.000 0.211 174 L C 1.920 178.886 176.870 0.159 0.000 1.089 174 L CA 1.239 56.138 54.840 0.098 0.000 0.757 174 L CB -0.391 41.673 42.059 0.009 0.000 0.899 174 L HN 0.289 nan 8.230 nan 0.000 0.434 175 L N -0.612 120.727 121.223 0.192 0.000 2.653 175 L HA 0.284 4.624 4.340 -0.000 0.000 0.231 175 L C 1.246 178.193 176.870 0.129 0.000 1.153 175 L CA 0.292 55.245 54.840 0.187 0.000 0.933 175 L CB 0.006 42.197 42.059 0.220 0.000 1.175 175 L HN 0.344 nan 8.230 nan 0.000 0.473 176 G N -0.202 108.673 108.800 0.125 0.000 2.137 176 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.237 176 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.237 176 G C 0.353 175.261 174.900 0.014 0.000 1.002 176 G CA 0.054 45.141 45.100 -0.022 0.000 0.702 176 G HN 0.381 nan 8.290 nan 0.000 0.515 177 C N 1.345 120.716 119.300 0.117 0.000 2.596 177 C HA 0.412 4.872 4.460 -0.000 0.000 0.414 177 C C 2.280 177.308 174.990 0.064 0.000 1.396 177 C CA 0.683 59.774 59.018 0.122 0.000 1.698 177 C CB 0.004 27.878 27.740 0.224 0.000 2.572 177 C HN 0.683 nan 8.230 nan 0.000 0.604 178 K N 3.559 123.926 120.400 -0.055 0.000 2.365 178 K HA -0.054 4.266 4.320 -0.000 0.000 0.199 178 K C -0.555 175.694 176.600 -0.584 0.000 1.045 178 K CA 1.104 57.200 56.287 -0.318 0.000 0.962 178 K CB -0.068 32.164 32.500 -0.447 0.000 0.759 178 K HN 0.753 nan 8.250 nan 0.000 0.469 179 Y N 0.972 121.261 120.300 -0.018 0.000 2.328 179 Y HA 0.306 4.856 4.550 -0.000 0.000 0.336 179 Y C -0.536 175.377 175.900 0.022 0.000 0.960 179 Y CA -1.542 56.501 58.100 -0.095 0.000 1.134 179 Y CB 1.313 39.733 38.460 -0.065 0.000 1.166 179 Y HN 0.052 nan 8.280 nan 0.000 0.464 180 Y N -0.381 120.008 120.300 0.149 0.000 2.576 180 Y HA 0.897 5.447 4.550 -0.000 0.000 0.346 180 Y C -0.545 175.420 175.900 0.108 0.000 1.018 180 Y CA -1.241 56.938 58.100 0.133 0.000 1.050 180 Y CB 1.907 40.439 38.460 0.121 0.000 1.280 180 Y HN 0.501 nan 8.280 nan 0.000 0.474 181 S N -0.744 115.118 115.700 0.270 0.000 3.341 181 S HA 0.261 4.731 4.470 -0.000 0.000 0.326 181 S C 0.980 175.554 174.600 -0.043 0.000 1.178 181 S CA -0.029 58.169 58.200 -0.005 0.000 1.002 181 S CB 0.502 63.607 63.200 -0.158 0.000 1.385 181 S HN 1.101 nan 8.310 nan 0.000 0.710 182 T N 0.805 115.158 114.554 -0.335 0.000 2.778 182 T HA -0.072 4.277 4.350 -0.000 0.000 0.269 182 T C 1.811 176.437 174.700 -0.123 0.000 1.050 182 T CA 1.863 63.646 62.100 -0.529 0.000 1.137 182 T CB -1.047 67.330 68.868 -0.818 0.000 0.860 182 T HN 0.762 nan 8.240 nan 0.000 0.468 183 A N 1.819 124.630 122.820 -0.016 0.000 1.986 183 A HA -0.024 4.296 4.320 -0.000 0.000 0.220 183 A C 2.760 180.442 177.584 0.164 0.000 1.171 183 A CA 2.242 54.335 52.037 0.094 0.000 0.640 183 A CB -1.267 17.785 19.000 0.086 0.000 0.811 183 A HN 1.006 nan 8.150 nan 0.000 0.451 184 V N -2.028 117.969 119.914 0.140 0.000 2.427 184 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 184 V C 1.792 178.025 176.094 0.233 0.000 1.051 184 V CA 2.441 64.835 62.300 0.156 0.000 1.048 184 V CB -0.847 30.994 31.823 0.029 0.000 0.666 184 V HN 0.389 nan 8.190 nan 0.000 0.456 185 D N 0.681 121.224 120.400 0.238 0.000 2.117 185 D HA -0.088 4.552 4.640 -0.000 0.000 0.197 185 D C 2.237 178.685 176.300 0.247 0.000 0.987 185 D CA 1.646 55.805 54.000 0.266 0.000 0.829 185 D CB -0.190 40.840 40.800 0.383 0.000 0.961 185 D HN 0.414 nan 8.370 nan 0.000 0.460 186 I N 0.439 121.171 120.570 0.270 0.000 2.208 186 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 186 I C 2.379 178.626 176.117 0.218 0.000 1.097 186 I CA 0.793 62.225 61.300 0.221 0.000 1.363 186 I CB -0.941 37.187 38.000 0.212 0.000 1.051 186 I HN 0.313 nan 8.210 nan 0.000 0.413 187 W N 2.016 123.387 121.300 0.118 0.000 2.338 187 W HA -0.229 4.431 4.660 0.000 0.000 0.304 187 W C 2.457 179.075 176.519 0.165 0.000 1.212 187 W CA 1.813 59.233 57.345 0.125 0.000 1.264 187 W CB -0.203 29.318 29.460 0.101 0.000 1.142 187 W HN 0.110 nan 8.180 nan 0.000 0.512 188 S N 1.077 116.969 115.700 0.321 0.000 2.402 188 S HA -0.120 4.350 4.470 -0.000 0.000 0.229 188 S C 1.924 176.605 174.600 0.134 0.000 1.021 188 S CA 1.118 59.483 58.200 0.276 0.000 0.974 188 S CB -0.512 62.829 63.200 0.236 0.000 0.800 188 S HN 0.241 nan 8.310 nan 0.000 0.484 189 L N 0.978 122.255 121.223 0.089 0.000 2.156 189 L HA 0.002 4.342 4.340 -0.000 0.000 0.208 189 L C 2.672 179.592 176.870 0.084 0.000 1.095 189 L CA 0.965 55.845 54.840 0.068 0.000 0.770 189 L CB -1.062 41.032 42.059 0.059 0.000 0.914 189 L HN 0.424 nan 8.230 nan 0.000 0.439 190 G N -0.420 108.382 108.800 0.003 0.000 2.433 190 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.216 190 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.216 190 G C 1.637 176.452 174.900 -0.140 0.000 1.186 190 G CA 0.989 46.044 45.100 -0.076 0.000 0.779 190 G HN 0.391 nan 8.290 nan 0.000 0.543 191 C N 0.378 119.558 119.300 -0.200 0.000 2.413 191 C HA 0.014 4.474 4.460 -0.000 0.000 0.276 191 C C 2.838 177.837 174.990 0.014 0.000 1.236 191 C CA 0.543 59.463 59.018 -0.162 0.000 1.735 191 C CB -1.097 26.637 27.740 -0.011 0.000 2.031 191 C HN 0.467 nan 8.230 nan 0.000 0.474 192 I N 0.345 121.007 120.570 0.154 0.000 2.264 192 I HA -0.218 3.952 4.170 -0.000 0.000 0.248 192 I C 2.415 178.635 176.117 0.172 0.000 1.111 192 I CA 1.488 62.881 61.300 0.156 0.000 1.382 192 I CB -0.480 37.565 38.000 0.075 0.000 1.060 192 I HN 0.288 nan 8.210 nan 0.000 0.418 193 F N 1.971 121.907 119.950 -0.024 0.000 2.186 193 F HA -0.130 4.396 4.527 -0.000 0.000 0.299 193 F C 2.385 178.147 175.800 -0.063 0.000 1.090 193 F CA 1.197 59.184 58.000 -0.022 0.000 1.307 193 F CB -0.790 38.179 39.000 -0.052 0.000 1.019 193 F HN 0.016 nan 8.300 nan 0.000 0.489 194 A N -0.177 122.504 122.820 -0.231 0.000 1.969 194 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 194 A C 2.281 179.725 177.584 -0.234 0.000 1.169 194 A CA 1.624 53.424 52.037 -0.396 0.000 0.635 194 A CB -0.874 17.849 19.000 -0.463 0.000 0.810 194 A HN 0.554 nan 8.150 nan 0.000 0.445 195 E N -0.934 119.201 120.200 -0.108 0.000 2.158 195 E HA -0.049 4.301 4.350 -0.000 0.000 0.191 195 E C 1.992 178.609 176.600 0.028 0.000 0.982 195 E CA 0.573 56.948 56.400 -0.041 0.000 0.823 195 E CB -0.143 29.582 29.700 0.041 0.000 0.766 195 E HN 0.616 nan 8.360 nan 0.000 0.468 196 M N 0.070 119.728 119.600 0.097 0.000 2.159 196 M HA -0.160 4.319 4.480 -0.000 0.000 0.263 196 M C 2.096 178.461 176.300 0.109 0.000 1.063 196 M CA 1.040 56.438 55.300 0.163 0.000 1.110 196 M CB 0.148 32.908 32.600 0.267 0.000 1.374 196 M HN 0.103 nan 8.290 nan 0.000 0.411 197 V N -0.524 119.415 119.914 0.042 0.000 2.255 197 V HA -0.203 3.917 4.120 -0.000 0.000 0.243 197 V C 2.456 178.518 176.094 -0.053 0.000 1.038 197 V CA 2.271 64.562 62.300 -0.015 0.000 1.008 197 V CB -1.309 30.441 31.823 -0.123 0.000 0.645 197 V HN 0.593 nan 8.190 nan 0.000 0.449 198 T N -2.759 111.735 114.554 -0.101 0.000 3.088 198 T HA -0.006 4.344 4.350 -0.000 0.000 0.259 198 T C 1.107 175.757 174.700 -0.084 0.000 1.122 198 T CA 0.244 62.276 62.100 -0.113 0.000 1.095 198 T CB -0.289 68.475 68.868 -0.173 0.000 0.930 198 T HN 0.439 nan 8.240 nan 0.000 0.508 199 R N 1.092 121.560 120.500 -0.054 0.000 3.525 199 R HA -0.139 4.201 4.340 -0.000 0.000 0.276 199 R C -0.258 176.017 176.300 -0.041 0.000 1.116 199 R CA 0.954 57.038 56.100 -0.027 0.000 0.745 199 R CB -1.485 28.801 30.300 -0.023 0.000 1.185 199 R HN 0.806 nan 8.270 nan 0.000 0.454 200 R N -1.365 119.090 120.500 -0.075 0.000 2.594 200 R HA 0.596 4.936 4.340 -0.000 0.000 0.265 200 R C -1.026 175.174 176.300 -0.166 0.000 1.070 200 R CA -0.177 55.859 56.100 -0.106 0.000 0.909 200 R CB 1.290 31.514 30.300 -0.126 0.000 1.243 200 R HN 0.051 nan 8.270 nan 0.000 0.455 201 A N 2.548 125.241 122.820 -0.212 0.000 2.531 201 A HA 0.116 4.436 4.320 -0.000 0.000 0.236 201 A C 0.988 178.289 177.584 -0.472 0.000 1.062 201 A CA -0.384 51.461 52.037 -0.321 0.000 0.760 201 A CB 0.290 18.970 19.000 -0.534 0.000 0.995 201 A HN 0.737 nan 8.150 nan 0.000 0.501 202 L N 1.694 122.577 121.223 -0.567 0.000 2.044 202 L HA 0.168 4.508 4.340 -0.000 0.000 0.205 202 L C 0.185 176.516 176.870 -0.898 0.000 1.075 202 L CA 1.815 56.153 54.840 -0.836 0.000 0.747 202 L CB -0.358 41.023 42.059 -1.130 0.000 0.903 202 L HN 0.588 nan 8.230 nan 0.000 0.435 203 F N 1.225 120.949 119.950 -0.378 0.000 2.550 203 F HA 0.420 4.948 4.527 0.000 0.000 0.348 203 F C -2.089 173.344 175.800 -0.612 0.000 1.219 203 F CA -2.917 54.865 58.000 -0.362 0.000 1.203 203 F CB 0.011 38.910 39.000 -0.168 0.000 1.436 203 F HN 0.013 nan 8.300 nan 0.000 0.541 204 P HA 0.120 nan 4.420 nan 0.000 0.226 204 P C 0.756 177.713 177.300 -0.571 0.000 1.783 204 P CA 0.332 62.527 63.100 -1.508 0.000 0.980 204 P CB 0.193 31.122 31.700 -1.285 0.000 1.967 205 G N 1.133 109.843 108.800 -0.150 0.000 2.684 205 G HA2 0.043 4.003 3.960 -0.000 0.000 0.255 205 G HA3 0.043 4.003 3.960 -0.000 0.000 0.255 205 G C 0.348 175.369 174.900 0.202 0.000 1.219 205 G CA -0.263 44.858 45.100 0.035 0.000 0.901 205 G HN 0.209 nan 8.290 nan 0.000 0.548 206 D N -1.456 119.008 120.400 0.108 0.000 2.469 206 D HA 0.174 4.814 4.640 -0.000 0.000 0.213 206 D C 0.823 177.155 176.300 0.053 0.000 1.135 206 D CA 0.638 54.703 54.000 0.109 0.000 0.834 206 D CB 0.757 41.597 40.800 0.067 0.000 1.009 206 D HN 0.470 nan 8.370 nan 0.000 0.507 207 S N -1.254 114.459 115.700 0.021 0.000 2.636 207 S HA 0.258 4.728 4.470 -0.000 0.000 0.268 207 S C 0.634 175.206 174.600 -0.047 0.000 1.159 207 S CA -0.726 57.464 58.200 -0.015 0.000 0.815 207 S CB 2.142 65.320 63.200 -0.038 0.000 1.130 207 S HN -0.198 nan 8.310 nan 0.000 0.471 208 E N -0.066 120.100 120.200 -0.056 0.000 2.038 208 E HA -0.132 4.218 4.350 -0.000 0.000 0.195 208 E C 1.681 178.171 176.600 -0.183 0.000 1.000 208 E CA 1.579 57.931 56.400 -0.080 0.000 0.803 208 E CB -0.282 29.394 29.700 -0.041 0.000 0.750 208 E HN 0.543 nan 8.360 nan 0.000 0.448 209 I N 1.490 121.917 120.570 -0.238 0.000 2.226 209 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 209 I C 1.912 177.692 176.117 -0.562 0.000 1.100 209 I CA 1.528 62.540 61.300 -0.479 0.000 1.374 209 I CB -0.133 37.587 38.000 -0.466 0.000 1.057 209 I HN 0.031 nan 8.210 nan 0.000 0.413 210 D N -0.460 119.754 120.400 -0.310 0.000 2.104 210 D HA -0.264 4.376 4.640 -0.000 0.000 0.194 210 D C 2.135 178.309 176.300 -0.209 0.000 0.994 210 D CA 1.282 55.153 54.000 -0.215 0.000 0.830 210 D CB -0.123 40.620 40.800 -0.095 0.000 0.959 210 D HN 0.268 nan 8.370 nan 0.000 0.452 211 Q N 0.162 119.859 119.800 -0.172 0.000 2.014 211 Q HA -0.121 4.219 4.340 -0.000 0.000 0.207 211 Q C 2.417 178.241 176.000 -0.294 0.000 0.993 211 Q CA 1.397 57.110 55.803 -0.150 0.000 0.850 211 Q CB -0.749 27.947 28.738 -0.070 0.000 0.916 211 Q HN 0.402 nan 8.270 nan 0.000 0.417 212 L N -0.690 120.294 121.223 -0.398 0.000 1.997 212 L HA -0.240 4.100 4.340 -0.000 0.000 0.216 212 L C 2.240 178.585 176.870 -0.874 0.000 1.074 212 L CA 1.413 55.852 54.840 -0.667 0.000 0.763 212 L CB -0.586 40.996 42.059 -0.795 0.000 0.890 212 L HN 0.273 nan 8.230 nan 0.000 0.434 213 F N -0.070 119.424 119.950 -0.761 0.000 2.293 213 F HA -0.126 4.401 4.527 -0.000 0.000 0.300 213 F C 2.665 178.105 175.800 -0.600 0.000 1.086 213 F CA 0.968 58.607 58.000 -0.602 0.000 1.375 213 F CB -0.966 37.909 39.000 -0.209 0.000 1.045 213 F HN 0.048 nan 8.300 nan 0.000 0.516 214 R N 0.047 120.384 120.500 -0.271 0.000 2.073 214 R HA -0.059 4.280 4.340 -0.000 0.000 0.229 214 R C 2.294 178.403 176.300 -0.317 0.000 1.120 214 R CA 1.097 57.054 56.100 -0.239 0.000 0.967 214 R CB -0.379 29.857 30.300 -0.106 0.000 0.862 214 R HN 0.245 nan 8.270 nan 0.000 0.436 215 I N 0.327 120.570 120.570 -0.545 0.000 2.142 215 I HA -0.287 3.883 4.170 -0.000 0.000 0.240 215 I C 1.793 177.880 176.117 -0.049 0.000 1.078 215 I CA 1.355 62.249 61.300 -0.676 0.000 1.343 215 I CB -0.335 37.372 38.000 -0.488 0.000 1.046 215 I HN 0.049 nan 8.210 nan 0.000 0.405 216 F N 1.071 120.980 119.950 -0.070 0.000 2.216 216 F HA -0.110 4.417 4.527 -0.000 0.000 0.300 216 F C 2.605 178.333 175.800 -0.120 0.000 1.085 216 F CA 0.958 59.001 58.000 0.071 0.000 1.326 216 F CB -1.321 37.812 39.000 0.222 0.000 1.027 216 F HN -0.002 nan 8.300 nan 0.000 0.497 217 R N -0.463 119.834 120.500 -0.338 0.000 2.115 217 R HA -0.081 4.259 4.340 -0.000 0.000 0.230 217 R C 2.062 178.267 176.300 -0.159 0.000 1.111 217 R CA 1.718 57.474 56.100 -0.573 0.000 0.976 217 R CB -0.490 29.295 30.300 -0.859 0.000 0.870 217 R HN 0.214 nan 8.270 nan 0.000 0.445 218 T N 0.597 115.132 114.554 -0.031 0.000 2.852 218 T HA 0.043 4.393 4.350 -0.000 0.000 0.256 218 T C 1.603 176.377 174.700 0.123 0.000 1.038 218 T CA 0.803 62.936 62.100 0.055 0.000 1.141 218 T CB 0.115 69.100 68.868 0.195 0.000 0.869 218 T HN 0.112 nan 8.240 nan 0.000 0.439 219 L N 0.178 121.522 121.223 0.202 0.000 2.616 219 L HA 0.415 4.755 4.340 -0.000 0.000 0.229 219 L C 1.084 178.158 176.870 0.340 0.000 1.110 219 L CA -0.237 54.763 54.840 0.267 0.000 0.884 219 L CB -0.024 42.147 42.059 0.186 0.000 1.115 219 L HN 0.447 nan 8.230 nan 0.000 0.481 220 G N -0.065 108.932 108.800 0.328 0.000 2.617 220 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.686 220 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.686 220 G C -0.421 174.602 174.900 0.205 0.000 1.214 220 G CA -0.964 44.300 45.100 0.274 0.000 0.796 220 G HN -0.128 nan 8.290 nan 0.000 0.654 221 T N 4.252 118.835 114.554 0.048 0.000 2.834 221 T HA 0.509 4.859 4.350 -0.000 0.000 0.298 221 T C -1.466 172.966 174.700 -0.447 0.000 0.966 221 T CA -0.044 61.786 62.100 -0.449 0.000 1.141 221 T CB 1.263 69.954 68.868 -0.295 0.000 0.905 221 T HN 0.630 nan 8.240 nan 0.000 0.535 222 P HA 0.240 nan 4.420 nan 0.000 0.271 222 P C -0.904 176.282 177.300 -0.191 0.000 1.218 222 P CA -0.348 62.452 63.100 -0.500 0.000 0.780 222 P CB 0.722 31.988 31.700 -0.723 0.000 0.901 223 D N -0.151 120.198 120.400 -0.086 0.000 2.585 223 D HA 0.180 4.820 4.640 -0.000 0.000 0.254 223 D C 0.909 177.185 176.300 -0.040 0.000 1.067 223 D CA -0.686 53.284 54.000 -0.050 0.000 1.090 223 D CB 0.332 41.117 40.800 -0.025 0.000 1.408 223 D HN 0.093 nan 8.370 nan 0.000 0.554 224 E N -0.291 119.867 120.200 -0.070 0.000 2.171 224 E HA -0.106 4.244 4.350 -0.000 0.000 0.197 224 E C 1.998 178.609 176.600 0.019 0.000 0.997 224 E CA 0.777 57.144 56.400 -0.054 0.000 0.810 224 E CB -0.260 29.396 29.700 -0.074 0.000 0.738 224 E HN 0.399 nan 8.360 nan 0.000 0.467 225 V N 0.827 120.758 119.914 0.028 0.000 2.229 225 V HA -0.187 3.932 4.120 -0.000 0.000 0.243 225 V C 2.472 178.627 176.094 0.102 0.000 1.042 225 V CA 1.703 64.036 62.300 0.055 0.000 1.000 225 V CB -0.791 31.057 31.823 0.042 0.000 0.637 225 V HN 0.149 nan 8.190 nan 0.000 0.446 226 V N -1.497 118.483 119.914 0.111 0.000 2.515 226 V HA -0.125 3.995 4.120 -0.000 0.000 0.250 226 V C 0.512 176.775 176.094 0.282 0.000 1.058 226 V CA 1.440 63.835 62.300 0.158 0.000 1.064 226 V CB 0.127 32.021 31.823 0.118 0.000 0.675 226 V HN 0.734 nan 8.190 nan 0.000 0.461 227 W N 2.179 123.487 121.300 0.013 0.000 2.534 227 W HA 0.507 5.167 4.660 -0.000 0.000 0.292 227 W C -3.120 173.397 176.519 -0.003 0.000 1.027 227 W CA -3.361 54.005 57.345 0.035 0.000 1.304 227 W CB 0.633 30.104 29.460 0.019 0.000 1.187 227 W HN 0.069 nan 8.180 nan 0.000 0.356 228 P HA 0.229 nan 4.420 nan 0.000 0.262 228 P C 0.915 178.195 177.300 -0.034 0.000 1.182 228 P CA 2.495 65.641 63.100 0.076 0.000 0.761 228 P CB 0.811 32.574 31.700 0.104 0.000 0.795 229 G N 1.532 110.237 108.800 -0.158 0.000 2.258 229 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.233 229 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.233 229 G C 0.972 175.593 174.900 -0.465 0.000 1.006 229 G CA 0.260 45.217 45.100 -0.237 0.000 0.620 229 G HN 0.370 nan 8.290 nan 0.000 0.511 230 V N 1.046 120.530 119.914 -0.716 0.000 2.231 230 V HA -0.198 3.922 4.120 -0.000 0.000 0.250 230 V C 3.133 178.713 176.094 -0.857 0.000 1.058 230 V CA 3.521 65.274 62.300 -0.910 0.000 1.022 230 V CB -2.024 29.309 31.823 -0.816 0.000 0.640 230 V HN 1.194 nan 8.190 nan 0.000 0.445 231 T N -2.547 111.383 114.554 -1.040 0.000 3.077 231 T HA -0.109 4.241 4.350 -0.000 0.000 0.269 231 T C 1.602 175.837 174.700 -0.774 0.000 1.146 231 T CA 1.579 62.743 62.100 -1.560 0.000 1.091 231 T CB -0.417 67.878 68.868 -0.955 0.000 0.892 231 T HN 0.438 nan 8.240 nan 0.000 0.533 232 S N 0.319 115.744 115.700 -0.458 0.000 2.535 232 S HA 0.411 4.881 4.470 -0.000 0.000 0.214 232 S C 0.666 175.168 174.600 -0.163 0.000 0.980 232 S CA -0.362 57.691 58.200 -0.244 0.000 0.907 232 S CB -0.290 62.803 63.200 -0.180 0.000 0.790 232 S HN 0.533 nan 8.310 nan 0.000 0.510 233 M N 1.913 121.404 119.600 -0.182 0.000 2.250 233 M HA 0.115 4.595 4.480 -0.000 0.000 0.325 233 M C -1.563 174.745 176.300 0.014 0.000 1.084 233 M CA -1.534 53.724 55.300 -0.071 0.000 1.161 233 M CB 0.027 32.574 32.600 -0.087 0.000 1.481 233 M HN -0.110 nan 8.290 nan 0.000 0.449 234 P HA -0.185 nan 4.420 nan 0.000 0.216 234 P C 0.072 177.395 177.300 0.040 0.000 1.157 234 P CA 1.469 64.573 63.100 0.006 0.000 0.880 234 P CB 0.173 31.857 31.700 -0.026 0.000 0.791 235 D N -2.932 117.518 120.400 0.084 0.000 2.525 235 D HA 0.061 4.701 4.640 -0.000 0.000 0.229 235 D C -0.146 176.275 176.300 0.202 0.000 1.202 235 D CA -0.333 53.733 54.000 0.109 0.000 0.828 235 D CB -0.256 40.601 40.800 0.096 0.000 1.008 235 D HN 0.195 nan 8.370 nan 0.000 0.493 236 Y N 2.037 122.376 120.300 0.065 0.000 2.319 236 Y HA 0.189 4.739 4.550 -0.000 0.000 0.328 236 Y C -0.205 175.537 175.900 -0.263 0.000 1.133 236 Y CA -0.074 58.077 58.100 0.086 0.000 1.265 236 Y CB 0.560 39.021 38.460 0.001 0.000 1.218 236 Y HN -0.361 nan 8.280 nan 0.000 0.508 237 K N 7.753 127.249 120.400 -1.508 0.000 2.345 237 K HA 0.304 4.624 4.320 -0.000 0.000 0.255 237 K C -2.273 173.658 176.600 -1.114 0.000 0.934 237 K CA -2.384 53.204 56.287 -1.164 0.000 0.801 237 K CB 1.518 33.359 32.500 -1.099 0.000 1.137 237 K HN 0.371 nan 8.250 nan 0.000 0.424 238 P HA -0.167 nan 4.420 nan 0.000 0.216 238 P C 0.964 178.148 177.300 -0.193 0.000 1.150 238 P CA 1.302 64.317 63.100 -0.142 0.000 0.837 238 P CB 0.256 31.918 31.700 -0.064 0.000 0.786 239 S N -2.281 113.275 115.700 -0.240 0.000 2.555 239 S HA -0.058 4.412 4.470 -0.000 0.000 0.230 239 S C 0.616 175.162 174.600 -0.090 0.000 0.978 239 S CA -0.064 58.050 58.200 -0.143 0.000 0.934 239 S CB -1.352 61.794 63.200 -0.092 0.000 0.766 239 S HN -0.132 nan 8.310 nan 0.000 0.533 240 F N 3.582 123.475 119.950 -0.095 0.000 2.635 240 F HA 0.231 4.758 4.527 0.000 0.000 0.379 240 F C -1.972 173.640 175.800 -0.314 0.000 1.094 240 F CA -2.391 55.549 58.000 -0.100 0.000 1.300 240 F CB -0.978 38.022 39.000 -0.000 0.000 1.035 240 F HN 0.061 nan 8.300 nan 0.000 0.581 241 P HA -0.010 nan 4.420 nan 0.000 0.265 241 P C -0.689 176.203 177.300 -0.680 0.000 1.187 241 P CA 0.086 62.664 63.100 -0.870 0.000 0.766 241 P CB 0.365 30.951 31.700 -1.856 0.000 0.820 242 K N 3.205 123.309 120.400 -0.493 0.000 2.266 242 K HA 0.197 4.516 4.320 -0.000 0.000 0.274 242 K C -0.499 175.990 176.600 -0.185 0.000 1.090 242 K CA -0.205 55.943 56.287 -0.233 0.000 0.925 242 K CB 0.609 33.025 32.500 -0.140 0.000 1.225 242 K HN 0.508 nan 8.250 nan 0.000 0.458 243 W N 1.051 122.337 121.300 -0.024 0.000 2.516 243 W HA 0.393 5.053 4.660 0.000 0.000 0.343 243 W C 0.356 176.887 176.519 0.021 0.000 1.094 243 W CA -0.993 56.355 57.345 0.006 0.000 1.250 243 W CB 1.422 30.902 29.460 0.033 0.000 1.308 243 W HN 0.462 nan 8.180 nan 0.000 0.588 244 A N 2.777 125.764 122.820 0.277 0.000 2.322 244 A HA 0.395 4.715 4.320 -0.000 0.000 0.269 244 A C 0.176 177.867 177.584 0.178 0.000 1.094 244 A CA -0.531 51.611 52.037 0.175 0.000 0.807 244 A CB 0.366 19.442 19.000 0.126 0.000 1.047 244 A HN 0.670 nan 8.150 nan 0.000 0.487 245 R N 1.120 121.711 120.500 0.152 0.000 2.347 245 R HA 0.158 4.498 4.340 -0.000 0.000 0.304 245 R C 0.408 176.785 176.300 0.127 0.000 1.072 245 R CA -0.117 56.078 56.100 0.158 0.000 0.980 245 R CB 0.376 30.772 30.300 0.160 0.000 0.986 245 R HN 0.893 nan 8.270 nan 0.000 0.448 246 Q N 2.608 122.473 119.800 0.110 0.000 2.299 246 Q HA 0.075 4.415 4.340 -0.000 0.000 0.246 246 Q C -0.867 175.198 176.000 0.108 0.000 0.935 246 Q CA -0.735 55.109 55.803 0.069 0.000 0.887 246 Q CB 1.187 29.932 28.738 0.013 0.000 1.223 246 Q HN 0.574 nan 8.270 nan 0.000 0.439 247 D N 1.954 122.406 120.400 0.087 0.000 2.358 247 D HA -0.038 4.602 4.640 -0.000 0.000 0.258 247 D C -0.082 176.295 176.300 0.128 0.000 1.223 247 D CA -0.336 53.740 54.000 0.125 0.000 0.886 247 D CB 0.199 41.046 40.800 0.078 0.000 1.120 247 D HN 0.602 nan 8.370 nan 0.000 0.482 248 F N 2.501 122.431 119.950 -0.034 0.000 2.204 248 F HA -0.306 4.221 4.527 -0.000 0.000 0.301 248 F C 2.571 178.322 175.800 -0.082 0.000 1.058 248 F CA 1.909 59.871 58.000 -0.063 0.000 1.313 248 F CB -0.460 38.502 39.000 -0.064 0.000 1.051 248 F HN 0.556 nan 8.300 nan 0.000 0.505 249 S N -1.486 114.244 115.700 0.050 0.000 2.447 249 S HA -0.156 4.314 4.470 -0.000 0.000 0.233 249 S C 1.812 176.365 174.600 -0.079 0.000 1.006 249 S CA 0.985 59.176 58.200 -0.015 0.000 0.957 249 S CB -0.265 62.943 63.200 0.013 0.000 0.773 249 S HN 0.360 nan 8.310 nan 0.000 0.507 250 K N 0.472 120.818 120.400 -0.091 0.000 2.356 250 K HA 0.321 4.641 4.320 -0.000 0.000 0.195 250 K C 1.671 178.161 176.600 -0.184 0.000 1.037 250 K CA 0.231 56.451 56.287 -0.111 0.000 1.014 250 K CB 0.084 32.544 32.500 -0.068 0.000 0.815 250 K HN 0.199 nan 8.250 nan 0.000 0.507 251 V N 0.111 119.851 119.914 -0.289 0.000 2.379 251 V HA -0.068 4.052 4.120 -0.000 0.000 0.245 251 V C 0.696 176.554 176.094 -0.394 0.000 1.044 251 V CA 1.063 63.111 62.300 -0.419 0.000 1.036 251 V CB 0.286 31.644 31.823 -0.775 0.000 0.664 251 V HN -0.076 nan 8.190 nan 0.000 0.453 252 V N 1.039 120.734 119.914 -0.364 0.000 2.564 252 V HA 0.253 4.373 4.120 -0.000 0.000 0.259 252 V C -1.714 174.261 176.094 -0.199 0.000 0.936 252 V CA -0.829 61.291 62.300 -0.301 0.000 0.867 252 V CB 1.093 32.683 31.823 -0.387 0.000 1.076 252 V HN 0.287 nan 8.190 nan 0.000 0.476 253 P HA -0.155 nan 4.420 nan 0.000 0.219 253 P C -1.156 176.100 177.300 -0.072 0.000 1.158 253 P CA 1.910 64.951 63.100 -0.098 0.000 0.895 253 P CB -0.821 30.827 31.700 -0.087 0.000 0.792 254 P HA -0.018 nan 4.420 nan 0.000 0.230 254 P C 0.337 177.620 177.300 -0.028 0.000 1.158 254 P CA 0.435 63.508 63.100 -0.043 0.000 0.769 254 P CB -0.170 31.506 31.700 -0.040 0.000 0.807 255 L N 1.285 122.475 121.223 -0.055 0.000 2.397 255 L HA 0.122 4.462 4.340 -0.000 0.000 0.271 255 L C 0.738 177.618 176.870 0.017 0.000 1.148 255 L CA -0.446 54.377 54.840 -0.027 0.000 0.825 255 L CB 0.013 41.998 42.059 -0.124 0.000 1.117 255 L HN -0.013 nan 8.230 nan 0.000 0.456 256 D N 0.886 121.328 120.400 0.071 0.000 2.356 256 D HA 0.008 4.648 4.640 -0.000 0.000 0.258 256 D C 0.871 177.212 176.300 0.069 0.000 1.279 256 D CA 0.070 54.117 54.000 0.078 0.000 1.016 256 D CB 0.271 41.143 40.800 0.120 0.000 1.107 256 D HN 0.658 nan 8.370 nan 0.000 0.544 257 E N -0.702 119.544 120.200 0.076 0.000 2.107 257 E HA -0.210 4.140 4.350 -0.000 0.000 0.191 257 E C 0.976 177.636 176.600 0.100 0.000 0.982 257 E CA 0.973 57.416 56.400 0.072 0.000 0.809 257 E CB -0.055 29.682 29.700 0.061 0.000 0.756 257 E HN 0.389 nan 8.360 nan 0.000 0.459 258 D N 0.472 120.965 120.400 0.156 0.000 2.097 258 D HA -0.105 4.535 4.640 -0.000 0.000 0.197 258 D C 1.953 178.301 176.300 0.081 0.000 0.984 258 D CA 1.495 55.650 54.000 0.258 0.000 0.826 258 D CB -0.745 40.259 40.800 0.340 0.000 0.973 258 D HN 0.389 nan 8.370 nan 0.000 0.460 259 G N 0.839 109.649 108.800 0.016 0.000 2.446 259 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.217 259 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.217 259 G C 1.739 176.507 174.900 -0.220 0.000 1.168 259 G CA 0.490 45.354 45.100 -0.394 0.000 0.771 259 G HN 0.216 nan 8.290 nan 0.000 0.551 260 R N 0.119 120.579 120.500 -0.067 0.000 2.096 260 R HA -0.029 4.311 4.340 -0.000 0.000 0.235 260 R C 2.934 179.215 176.300 -0.032 0.000 1.127 260 R CA 1.304 57.421 56.100 0.029 0.000 0.968 260 R CB -0.442 29.923 30.300 0.109 0.000 0.861 260 R HN 0.418 nan 8.270 nan 0.000 0.440 261 S N 1.032 116.711 115.700 -0.036 0.000 2.356 261 S HA -0.135 4.334 4.470 -0.000 0.000 0.223 261 S C 1.919 176.453 174.600 -0.110 0.000 1.032 261 S CA 1.165 59.350 58.200 -0.024 0.000 1.005 261 S CB -0.172 63.120 63.200 0.153 0.000 0.867 261 S HN 0.248 nan 8.310 nan 0.000 0.449 262 L N 1.568 122.588 121.223 -0.339 0.000 2.017 262 L HA 0.073 4.413 4.340 -0.000 0.000 0.208 262 L C 2.179 178.980 176.870 -0.115 0.000 1.073 262 L CA 1.954 56.510 54.840 -0.474 0.000 0.745 262 L CB -1.113 40.420 42.059 -0.876 0.000 0.894 262 L HN 0.462 nan 8.230 nan 0.000 0.432 263 L N -0.487 120.733 121.223 -0.006 0.000 2.127 263 L HA -0.170 4.170 4.340 -0.000 0.000 0.211 263 L C 2.670 179.583 176.870 0.073 0.000 1.089 263 L CA 2.165 57.040 54.840 0.058 0.000 0.757 263 L CB -1.054 40.952 42.059 -0.088 0.000 0.899 263 L HN 0.600 nan 8.230 nan 0.000 0.434 264 S N -1.514 114.148 115.700 -0.063 0.000 2.428 264 S HA -0.180 4.290 4.470 -0.000 0.000 0.230 264 S C 1.857 176.383 174.600 -0.124 0.000 1.014 264 S CA 1.099 59.078 58.200 -0.367 0.000 0.957 264 S CB -0.310 62.338 63.200 -0.919 0.000 0.784 264 S HN 0.725 nan 8.310 nan 0.000 0.499 265 Q N -0.078 119.705 119.800 -0.027 0.000 2.187 265 Q HA 0.154 4.494 4.340 -0.000 0.000 0.199 265 Q C 2.222 178.277 176.000 0.091 0.000 0.957 265 Q CA 1.097 56.939 55.803 0.065 0.000 0.857 265 Q CB -0.175 28.605 28.738 0.070 0.000 0.929 265 Q HN 0.608 nan 8.270 nan 0.000 0.453 266 M N 0.025 119.663 119.600 0.064 0.000 2.319 266 M HA -0.073 4.407 4.480 -0.000 0.000 0.265 266 M C 1.277 177.610 176.300 0.055 0.000 1.068 266 M CA 1.173 56.516 55.300 0.073 0.000 1.118 266 M CB 0.138 32.774 32.600 0.059 0.000 1.395 266 M HN 0.176 nan 8.290 nan 0.000 0.435 267 L N -1.357 119.868 121.223 0.004 0.000 2.818 267 L HA 0.165 4.505 4.340 -0.000 0.000 0.243 267 L C 0.237 177.196 176.870 0.148 0.000 1.185 267 L CA -0.426 54.376 54.840 -0.062 0.000 0.988 267 L CB -0.632 41.270 42.059 -0.261 0.000 1.292 267 L HN 0.151 nan 8.230 nan 0.000 0.519 268 H N -0.969 118.140 119.070 0.065 0.000 3.034 268 H HA -0.082 4.474 4.556 -0.000 0.000 0.324 268 H C 0.766 176.082 175.328 -0.021 0.000 1.015 268 H CA 0.664 56.721 56.048 0.016 0.000 1.429 268 H CB 0.559 30.325 29.762 0.007 0.000 1.429 268 H HN 0.031 nan 8.280 nan 0.000 0.585 269 Y N 1.558 121.760 120.300 -0.162 0.000 2.097 269 Y HA -0.215 4.335 4.550 0.000 0.000 0.282 269 Y C 1.392 176.597 175.900 -1.158 0.000 1.152 269 Y CA 1.885 59.664 58.100 -0.536 0.000 1.136 269 Y CB -0.209 38.000 38.460 -0.418 0.000 0.975 269 Y HN 0.674 nan 8.280 nan 0.000 0.498 270 D N 0.732 120.776 120.400 -0.594 0.000 2.363 270 D HA 0.007 4.647 4.640 -0.000 0.000 0.263 270 D C -1.944 174.230 176.300 -0.211 0.000 1.258 270 D CA -1.803 51.811 54.000 -0.643 0.000 0.907 270 D CB 1.043 41.817 40.800 -0.043 0.000 1.107 270 D HN 0.053 nan 8.370 nan 0.000 0.495 271 P HA -0.135 nan 4.420 nan 0.000 0.217 271 P C 0.854 178.167 177.300 0.022 0.000 1.148 271 P CA 0.983 64.079 63.100 -0.008 0.000 0.828 271 P CB 0.221 31.967 31.700 0.076 0.000 0.783 272 N N -0.399 118.321 118.700 0.032 0.000 2.270 272 N HA -0.077 4.663 4.740 -0.000 0.000 0.181 272 N C 1.187 176.675 175.510 -0.036 0.000 1.016 272 N CA 0.893 53.954 53.050 0.018 0.000 0.870 272 N CB -0.140 38.370 38.487 0.038 0.000 0.979 272 N HN 0.236 nan 8.380 nan 0.000 0.431 273 K N 1.193 121.527 120.400 -0.110 0.000 2.400 273 K HA 0.071 4.391 4.320 -0.000 0.000 0.194 273 K C 0.844 177.291 176.600 -0.254 0.000 1.033 273 K CA -0.075 56.034 56.287 -0.296 0.000 1.021 273 K CB -0.033 31.982 32.500 -0.808 0.000 0.808 273 K HN 0.127 nan 8.250 nan 0.000 0.505 274 R N 1.522 121.982 120.500 -0.065 0.000 2.585 274 R HA 0.093 4.433 4.340 -0.000 0.000 0.275 274 R C 0.217 176.541 176.300 0.040 0.000 1.018 274 R CA -0.056 56.076 56.100 0.054 0.000 1.072 274 R CB 0.212 30.590 30.300 0.130 0.000 0.953 274 R HN 0.110 nan 8.270 nan 0.000 0.419 275 I N 2.935 123.545 120.570 0.067 0.000 2.692 275 I HA -0.065 4.105 4.170 -0.000 0.000 0.284 275 I C 0.434 176.614 176.117 0.105 0.000 1.159 275 I CA 0.465 61.813 61.300 0.080 0.000 1.423 275 I CB 0.825 38.890 38.000 0.107 0.000 1.380 275 I HN 0.762 nan 8.210 nan 0.000 0.580 276 S N 5.821 121.583 115.700 0.104 0.000 2.617 276 S HA 0.357 4.827 4.470 -0.000 0.000 0.269 276 S C 1.114 175.800 174.600 0.142 0.000 1.292 276 S CA -0.071 58.207 58.200 0.130 0.000 1.010 276 S CB 1.729 64.997 63.200 0.113 0.000 0.944 276 S HN 0.815 nan 8.310 nan 0.000 0.536 277 A N 2.619 125.539 122.820 0.167 0.000 1.892 277 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 277 A C 2.224 179.856 177.584 0.080 0.000 1.188 277 A CA 1.901 54.006 52.037 0.114 0.000 0.631 277 A CB -1.108 17.942 19.000 0.083 0.000 0.822 277 A HN 0.951 nan 8.150 nan 0.000 0.447 278 K N -0.643 119.809 120.400 0.086 0.000 2.034 278 K HA -0.221 4.099 4.320 -0.000 0.000 0.214 278 K C 2.270 178.924 176.600 0.090 0.000 1.051 278 K CA 1.583 57.912 56.287 0.070 0.000 0.931 278 K CB -0.370 32.179 32.500 0.081 0.000 0.715 278 K HN 0.438 nan 8.250 nan 0.000 0.446 279 A N 0.822 123.707 122.820 0.109 0.000 1.902 279 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 279 A C 2.269 179.967 177.584 0.188 0.000 1.181 279 A CA 1.880 53.994 52.037 0.129 0.000 0.623 279 A CB -0.669 18.400 19.000 0.115 0.000 0.818 279 A HN 0.466 nan 8.150 nan 0.000 0.443 280 A N -0.326 122.616 122.820 0.205 0.000 2.076 280 A HA -0.049 4.271 4.320 -0.000 0.000 0.220 280 A C 2.037 179.853 177.584 0.386 0.000 1.160 280 A CA 1.409 53.628 52.037 0.304 0.000 0.653 280 A CB -0.609 18.537 19.000 0.243 0.000 0.801 280 A HN 0.497 nan 8.150 nan 0.000 0.455 281 L N -1.388 119.956 121.223 0.202 0.000 2.275 281 L HA -0.110 4.230 4.340 -0.000 0.000 0.215 281 L C 2.358 179.440 176.870 0.353 0.000 1.119 281 L CA 0.860 55.795 54.840 0.158 0.000 0.790 281 L CB -0.211 41.839 42.059 -0.017 0.000 0.919 281 L HN 0.420 nan 8.230 nan 0.000 0.443 282 A N -2.333 120.677 122.820 0.318 0.000 2.460 282 A HA 0.045 4.364 4.320 -0.000 0.000 0.258 282 A C 0.495 178.261 177.584 0.303 0.000 1.300 282 A CA -0.316 51.884 52.037 0.271 0.000 0.913 282 A CB -0.563 18.534 19.000 0.162 0.000 1.031 282 A HN 0.243 nan 8.150 nan 0.000 0.512 283 H N 1.458 120.757 119.070 0.382 0.000 2.732 283 H HA 0.137 4.693 4.556 -0.000 0.000 0.351 283 H C -1.591 173.868 175.328 0.219 0.000 1.090 283 H CA -1.291 54.921 56.048 0.273 0.000 1.431 283 H CB 1.401 31.324 29.762 0.268 0.000 1.447 283 H HN 0.079 nan 8.280 nan 0.000 0.582 284 P HA -0.214 nan 4.420 nan 0.000 0.221 284 P C 1.479 178.905 177.300 0.210 0.000 1.141 284 P CA 0.833 63.960 63.100 0.044 0.000 0.794 284 P CB -0.217 31.430 31.700 -0.088 0.000 0.764 285 F N 0.581 120.655 119.950 0.208 0.000 2.161 285 F HA -0.135 4.391 4.527 -0.000 0.000 0.300 285 F C 1.538 177.098 175.800 -0.399 0.000 1.089 285 F CA 1.273 59.129 58.000 -0.240 0.000 1.282 285 F CB -0.787 37.803 39.000 -0.683 0.000 1.010 285 F HN -0.229 nan 8.300 nan 0.000 0.485 286 F N 0.900 120.826 119.950 -0.040 0.000 2.732 286 F HA 0.086 4.613 4.527 -0.000 0.000 0.303 286 F C 2.255 177.876 175.800 -0.298 0.000 1.110 286 F CA 0.259 58.061 58.000 -0.330 0.000 1.355 286 F CB -1.324 37.422 39.000 -0.423 0.000 1.081 286 F HN 0.126 nan 8.300 nan 0.000 0.565 287 Q N 1.173 120.943 119.800 -0.049 0.000 2.156 287 Q HA -0.271 4.069 4.340 -0.000 0.000 0.211 287 Q C 0.530 176.472 176.000 -0.097 0.000 0.995 287 Q CA 2.324 58.094 55.803 -0.054 0.000 0.877 287 Q CB -0.758 27.958 28.738 -0.037 0.000 0.920 287 Q HN 0.465 nan 8.270 nan 0.000 0.416 288 D N 0.479 120.797 120.400 -0.137 0.000 2.424 288 D HA 0.119 4.758 4.640 -0.000 0.000 0.220 288 D C 0.212 176.406 176.300 -0.175 0.000 1.150 288 D CA -0.445 53.473 54.000 -0.137 0.000 0.831 288 D CB 0.130 40.855 40.800 -0.124 0.000 0.981 288 D HN 0.138 nan 8.370 nan 0.000 0.500 289 V N 1.633 121.404 119.914 -0.237 0.000 2.673 289 V HA 0.288 4.408 4.120 -0.000 0.000 0.303 289 V C 0.501 176.488 176.094 -0.179 0.000 1.046 289 V CA 0.882 63.023 62.300 -0.265 0.000 1.126 289 V CB 0.616 32.154 31.823 -0.474 0.000 0.934 289 V HN 0.589 nan 8.190 nan 0.000 0.487 290 T N 3.266 117.747 114.554 -0.121 0.000 2.645 290 T HA 0.530 4.880 4.350 -0.000 0.000 0.273 290 T C -0.455 174.220 174.700 -0.042 0.000 0.960 290 T CA -0.791 61.267 62.100 -0.069 0.000 1.051 290 T CB 1.545 70.375 68.868 -0.064 0.000 1.366 290 T HN 0.619 nan 8.240 nan 0.000 0.536 291 K N 2.004 122.386 120.400 -0.029 0.000 2.827 291 K HA 0.398 4.718 4.320 -0.000 0.000 0.186 291 K C -2.656 173.923 176.600 -0.036 0.000 1.093 291 K CA -1.596 54.678 56.287 -0.022 0.000 0.993 291 K CB 0.566 33.072 32.500 0.011 0.000 1.199 291 K HN 0.461 nan 8.250 nan 0.000 0.598 292 P HA 0.048 nan 4.420 nan 0.000 0.272 292 P C -0.543 176.728 177.300 -0.048 0.000 1.223 292 P CA -0.453 62.616 63.100 -0.051 0.000 0.784 292 P CB 1.179 32.843 31.700 -0.060 0.000 0.923 293 V N 4.820 124.723 119.914 -0.017 0.000 2.348 293 V HA 0.197 4.317 4.120 -0.000 0.000 0.270 293 V C -1.426 174.688 176.094 0.033 0.000 1.037 293 V CA -1.342 60.962 62.300 0.006 0.000 0.872 293 V CB 0.357 32.187 31.823 0.011 0.000 1.002 293 V HN 0.661 nan 8.190 nan 0.000 0.464 294 P HA 0.008 nan 4.420 nan 0.000 0.270 294 P C -0.078 177.371 177.300 0.248 0.000 1.227 294 P CA -0.225 62.967 63.100 0.152 0.000 0.788 294 P CB 0.509 32.257 31.700 0.079 0.000 0.926 295 H N 0.985 120.180 119.070 0.209 0.000 2.848 295 H HA 0.341 4.897 4.556 -0.000 0.000 0.341 295 H C -0.283 175.153 175.328 0.180 0.000 1.060 295 H CA -0.231 55.908 56.048 0.150 0.000 1.444 295 H CB 0.251 30.080 29.762 0.111 0.000 1.446 295 H HN 0.239 nan 8.280 nan 0.000 0.583 296 L N 0.000 121.377 121.223 0.257 0.000 2.949 296 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 296 L CA 0.000 54.884 54.840 0.073 0.000 0.813 296 L CB 0.000 42.103 42.059 0.073 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502