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 2qgy_1_B DATA FIRST_RESID 4 DATA SEQUENCE QDISIGKLSR LKIWITDNHL SDDQWSNTKK FIIIKITTED GIEGWGEAFS DATA SEQUENCE INFREKGIAI IIKELFREIS NIPNLSIKSF YNKISLLSDG HRGLDFSSAT DATA SEQUENCE SAIEIALWDI SGKLKNLPLN SLLTKSPKPN VPIYATCWSD LKKDTNDYLR DATA SEQUENCE QIEKFYGKKY GGIKIYPMLD SLSISIQFVE KVREIVGDEL PLMLDLAVPE DATA SEQUENCE DLDQTKSFLK EVSSFNPYWI EEPVDGENIS LLTEIKNTFN MKVVTGEKQS DATA SEQUENCE GLVHFRELIS RNAADIFNPD ISGMGGLIDI IEISNEASNN GIFISPHCWN DATA SEQUENCE SMSVSASAML HVCSSIPNSE KAEIFPDYIN FSKKFCELPF DIIDNKAHIN DATA SEQUENCE KSAGLGIVIH EDILSELSIY SLDEK 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 175.894 176.000 -0.177 0.000 1.003 4 Q CA 0.000 55.627 55.803 -0.293 0.000 1.022 4 Q CB 0.000 28.637 28.738 -0.168 0.000 1.108 5 D N 1.479 121.819 120.400 -0.100 0.000 2.369 5 D HA 0.328 4.976 4.640 0.013 0.000 0.211 5 D C 0.496 176.758 176.300 -0.064 0.000 1.077 5 D CA -0.166 53.795 54.000 -0.065 0.000 0.842 5 D CB 0.815 41.595 40.800 -0.033 0.000 0.947 5 D HN 0.324 nan 8.370 nan 0.000 0.509 6 I N 1.591 122.110 120.570 -0.086 0.000 2.828 6 I HA -0.143 4.035 4.170 0.013 0.000 0.292 6 I C 1.041 177.117 176.117 -0.069 0.000 1.206 6 I CA 0.405 61.662 61.300 -0.071 0.000 1.420 6 I CB 0.330 38.281 38.000 -0.083 0.000 1.368 6 I HN -0.178 nan 8.210 nan 0.000 0.556 7 S N 6.584 122.257 115.700 -0.045 0.000 2.465 7 S HA 0.242 4.719 4.470 0.013 0.000 0.280 7 S C 1.009 175.584 174.600 -0.042 0.000 1.232 7 S CA -0.410 57.767 58.200 -0.039 0.000 1.066 7 S CB 0.314 63.499 63.200 -0.026 0.000 0.929 7 S HN 0.526 nan 8.310 nan 0.000 0.494 8 I N 4.546 125.087 120.570 -0.048 0.000 3.035 8 I HA 0.260 4.438 4.170 0.013 0.000 0.271 8 I C 1.528 177.624 176.117 -0.034 0.000 1.190 8 I CA 0.819 62.091 61.300 -0.048 0.000 1.472 8 I CB -0.404 37.556 38.000 -0.066 0.000 1.116 8 I HN 0.971 nan 8.210 nan 0.000 0.443 9 G N 1.182 109.964 108.800 -0.031 0.000 2.466 9 G HA2 -0.219 3.749 3.960 0.013 0.000 0.218 9 G HA3 -0.219 3.749 3.960 0.013 0.000 0.218 9 G C -0.323 174.559 174.900 -0.031 0.000 1.237 9 G CA -0.553 44.532 45.100 -0.026 0.000 0.954 9 G HN 0.146 nan 8.290 nan 0.000 0.580 10 K N -0.182 120.199 120.400 -0.031 0.000 2.110 10 K HA 0.703 5.031 4.320 0.013 0.000 0.263 10 K C 0.241 176.817 176.600 -0.040 0.000 0.975 10 K CA -0.676 55.584 56.287 -0.044 0.000 0.895 10 K CB 0.713 33.188 32.500 -0.041 0.000 1.060 10 K HN 0.449 nan 8.250 nan 0.000 0.448 11 L N 2.469 123.651 121.223 -0.068 0.000 2.334 11 L HA 0.198 4.545 4.340 0.013 0.000 0.277 11 L C 1.145 178.025 176.870 0.016 0.000 1.075 11 L CA -0.235 54.595 54.840 -0.017 0.000 0.804 11 L CB 1.648 43.686 42.059 -0.036 0.000 1.174 11 L HN 0.847 nan 8.230 nan 0.000 0.438 12 S N 1.760 117.527 115.700 0.112 0.000 2.564 12 S HA 0.279 4.757 4.470 0.013 0.000 0.231 12 S C 0.679 175.402 174.600 0.206 0.000 1.067 12 S CA -0.408 57.859 58.200 0.111 0.000 0.908 12 S CB 0.547 63.773 63.200 0.044 0.000 0.809 12 S HN 0.664 nan 8.310 nan 0.000 0.491 13 R N -0.068 120.562 120.500 0.217 0.000 2.668 13 R HA 0.663 5.011 4.340 0.013 0.000 0.272 13 R C -2.347 173.780 176.300 -0.288 0.000 1.019 13 R CA -0.718 55.395 56.100 0.021 0.000 0.894 13 R CB 2.020 32.279 30.300 -0.068 0.000 1.228 13 R HN 0.284 nan 8.270 nan 0.000 0.460 14 L N 1.515 122.362 121.223 -0.628 0.000 2.409 14 L HA 0.516 4.864 4.340 0.013 0.000 0.272 14 L C -1.429 175.113 176.870 -0.547 0.000 0.980 14 L CA -0.297 54.038 54.840 -0.841 0.000 0.826 14 L CB 1.749 42.889 42.059 -1.532 0.000 1.268 14 L HN 0.482 nan 8.230 nan 0.000 0.407 15 K N 6.169 126.267 120.400 -0.502 0.000 2.324 15 K HA 0.704 5.031 4.320 0.013 0.000 0.253 15 K C -1.343 174.930 176.600 -0.546 0.000 0.932 15 K CA -0.519 55.400 56.287 -0.614 0.000 0.799 15 K CB 2.272 34.301 32.500 -0.784 0.000 1.154 15 K HN 0.543 nan 8.250 nan 0.000 0.425 16 I N 1.918 122.165 120.570 -0.538 0.000 2.545 16 I HA 0.423 4.600 4.170 0.013 0.000 0.292 16 I C -0.779 175.178 176.117 -0.267 0.000 1.040 16 I CA -0.837 60.339 61.300 -0.207 0.000 1.068 16 I CB 1.586 39.583 38.000 -0.006 0.000 1.251 16 I HN 0.399 nan 8.210 nan 0.000 0.424 17 W N 6.386 127.726 121.300 0.066 0.000 2.632 17 W HA 0.586 5.251 4.660 0.008 0.000 0.328 17 W C -0.768 175.819 176.519 0.113 0.000 1.044 17 W CA -0.637 56.747 57.345 0.066 0.000 1.225 17 W CB 2.081 31.548 29.460 0.011 0.000 1.396 17 W HN 0.180 nan 8.180 nan 0.000 0.499 18 I N 2.896 123.684 120.570 0.364 0.000 2.382 18 I HA 0.116 4.293 4.170 0.013 0.000 0.286 18 I C 0.670 176.876 176.117 0.149 0.000 1.002 18 I CA -0.504 60.923 61.300 0.211 0.000 1.135 18 I CB 1.680 39.754 38.000 0.122 0.000 1.288 18 I HN 0.204 nan 8.210 nan 0.000 0.448 19 T N 0.662 115.272 114.554 0.093 0.000 2.913 19 T HA 0.183 4.540 4.350 0.013 0.000 0.297 19 T C -0.109 174.564 174.700 -0.045 0.000 1.029 19 T CA -0.732 61.408 62.100 0.067 0.000 1.104 19 T CB 1.608 70.576 68.868 0.166 0.000 0.964 19 T HN 0.374 nan 8.240 nan 0.000 0.532 20 D N 1.188 121.584 120.400 -0.006 0.000 2.357 20 D HA 0.153 4.801 4.640 0.013 0.000 0.242 20 D C 0.098 176.291 176.300 -0.178 0.000 1.153 20 D CA -0.379 53.580 54.000 -0.069 0.000 0.918 20 D CB 0.293 41.092 40.800 -0.002 0.000 1.181 20 D HN 0.635 nan 8.370 nan 0.000 0.435 21 N N 1.330 119.899 118.700 -0.218 0.000 2.407 21 N HA 0.035 4.783 4.740 0.013 0.000 0.250 21 N C -0.368 175.045 175.510 -0.162 0.000 1.236 21 N CA 0.470 53.357 53.050 -0.271 0.000 0.879 21 N CB 0.375 38.736 38.487 -0.211 0.000 1.088 21 N HN 0.326 nan 8.380 nan 0.000 0.450 22 H N 1.913 120.773 119.070 -0.349 0.000 2.782 22 H HA 0.267 4.830 4.556 0.011 0.000 0.347 22 H C -1.401 173.842 175.328 -0.141 0.000 1.038 22 H CA -0.960 54.962 56.048 -0.210 0.000 1.255 22 H CB 0.969 30.571 29.762 -0.267 0.000 1.623 22 H HN 0.365 nan 8.280 nan 0.000 0.525 23 L N 5.245 126.180 121.223 -0.479 0.000 2.360 23 L HA 0.160 4.507 4.340 0.013 0.000 0.276 23 L C 0.344 177.028 176.870 -0.309 0.000 1.121 23 L CA 0.078 54.739 54.840 -0.298 0.000 0.845 23 L CB 0.605 42.537 42.059 -0.212 0.000 1.143 23 L HN 0.695 nan 8.230 nan 0.000 0.452 24 S N 2.376 118.093 115.700 0.029 0.000 2.566 24 S HA 0.029 4.507 4.470 0.013 0.000 0.280 24 S C 0.797 175.474 174.600 0.128 0.000 1.343 24 S CA -0.221 58.097 58.200 0.197 0.000 1.036 24 S CB 0.449 63.837 63.200 0.313 0.000 0.866 24 S HN 0.714 nan 8.310 nan 0.000 0.526 25 D N 1.419 121.926 120.400 0.179 0.000 2.149 25 D HA -0.114 4.534 4.640 0.013 0.000 0.198 25 D C 1.394 177.758 176.300 0.106 0.000 0.990 25 D CA 1.761 55.837 54.000 0.126 0.000 0.839 25 D CB -0.440 40.441 40.800 0.135 0.000 0.948 25 D HN 0.903 nan 8.370 nan 0.000 0.460 26 D N -0.127 120.356 120.400 0.139 0.000 2.349 26 D HA -0.098 4.550 4.640 0.013 0.000 0.224 26 D C 0.302 176.687 176.300 0.142 0.000 1.029 26 D CA 0.167 54.246 54.000 0.131 0.000 0.879 26 D CB -0.316 40.569 40.800 0.142 0.000 0.906 26 D HN 0.139 nan 8.370 nan 0.000 0.528 27 Q N -1.784 118.092 119.800 0.126 0.000 2.489 27 Q HA -0.222 4.126 4.340 0.013 0.000 0.259 27 Q C 0.455 176.519 176.000 0.106 0.000 0.934 27 Q CA 0.897 56.747 55.803 0.077 0.000 1.131 27 Q CB -2.219 26.538 28.738 0.031 0.000 1.472 27 Q HN 0.710 nan 8.270 nan 0.000 0.560 28 W N 1.588 122.890 121.300 0.003 0.000 2.379 28 W HA -0.088 4.579 4.660 0.011 0.000 0.307 28 W C 0.729 177.231 176.519 -0.030 0.000 1.200 28 W CA 2.045 59.375 57.345 -0.025 0.000 1.297 28 W CB 0.317 29.790 29.460 0.022 0.000 1.140 28 W HN 0.286 nan 8.180 nan 0.000 0.507 29 S N 0.010 115.677 115.700 -0.055 0.000 2.588 29 S HA 0.344 4.822 4.470 0.013 0.000 0.269 29 S C -1.126 173.493 174.600 0.032 0.000 1.157 29 S CA -0.977 57.134 58.200 -0.148 0.000 0.824 29 S CB 1.511 64.702 63.200 -0.015 0.000 1.126 29 S HN 0.117 nan 8.310 nan 0.000 0.464 30 N N 1.919 120.618 118.700 -0.001 0.000 2.498 30 N HA 0.392 5.140 4.740 0.013 0.000 0.287 30 N C -0.126 175.392 175.510 0.014 0.000 1.097 30 N CA -0.156 52.880 53.050 -0.024 0.000 0.973 30 N CB 1.704 40.142 38.487 -0.082 0.000 1.153 30 N HN 0.897 nan 8.380 nan 0.000 0.472 31 T N -1.172 113.251 114.554 -0.219 0.000 2.926 31 T HA 0.099 4.457 4.350 0.013 0.000 0.307 31 T C 0.746 175.088 174.700 -0.597 0.000 1.059 31 T CA -0.533 61.180 62.100 -0.644 0.000 1.122 31 T CB 0.594 68.766 68.868 -1.160 0.000 0.972 31 T HN 0.443 nan 8.240 nan 0.000 0.545 32 K N 1.861 121.871 120.400 -0.649 0.000 2.234 32 K HA 0.173 4.501 4.320 0.013 0.000 0.251 32 K C -0.270 175.678 176.600 -1.088 0.000 1.011 32 K CA -0.687 55.177 56.287 -0.704 0.000 0.889 32 K CB 0.425 32.456 32.500 -0.780 0.000 1.011 32 K HN 0.528 nan 8.250 nan 0.000 0.505 33 K N 1.099 121.053 120.400 -0.743 0.000 2.339 33 K HA 0.157 4.484 4.320 0.013 0.000 0.286 33 K C -0.819 175.421 176.600 -0.600 0.000 1.050 33 K CA -0.291 55.629 56.287 -0.613 0.000 0.956 33 K CB 0.263 32.547 32.500 -0.360 0.000 0.990 33 K HN 0.270 nan 8.250 nan 0.000 0.475 34 F N 2.526 122.366 119.950 -0.183 0.000 2.397 34 F HA 0.413 4.946 4.527 0.010 0.000 0.331 34 F C 0.525 176.295 175.800 -0.050 0.000 1.090 34 F CA -1.097 56.827 58.000 -0.128 0.000 1.065 34 F CB 0.711 39.686 39.000 -0.042 0.000 1.184 34 F HN 0.238 nan 8.300 nan 0.000 0.499 35 I N 4.269 124.947 120.570 0.181 0.000 2.390 35 I HA 0.377 4.555 4.170 0.013 0.000 0.283 35 I C -0.745 175.492 176.117 0.201 0.000 1.016 35 I CA -0.072 61.317 61.300 0.148 0.000 1.151 35 I CB 0.871 38.910 38.000 0.065 0.000 1.293 35 I HN 0.372 nan 8.210 nan 0.000 0.458 36 I N 7.289 128.024 120.570 0.275 0.000 2.474 36 I HA 0.533 4.711 4.170 0.013 0.000 0.294 36 I C -0.356 176.037 176.117 0.459 0.000 1.005 36 I CA -0.828 60.674 61.300 0.336 0.000 1.113 36 I CB 2.127 40.289 38.000 0.270 0.000 1.289 36 I HN 0.492 nan 8.210 nan 0.000 0.436 37 I N 3.015 123.815 120.570 0.384 0.000 2.785 37 I HA 0.607 4.785 4.170 0.013 0.000 0.302 37 I C -1.210 174.966 176.117 0.099 0.000 1.069 37 I CA -0.711 60.726 61.300 0.229 0.000 1.045 37 I CB 2.218 40.251 38.000 0.056 0.000 1.236 37 I HN 0.536 nan 8.210 nan 0.000 0.429 38 K N 6.280 126.575 120.400 -0.176 0.000 2.426 38 K HA 0.613 4.941 4.320 0.013 0.000 0.254 38 K C -1.883 174.470 176.600 -0.411 0.000 0.936 38 K CA -0.622 55.307 56.287 -0.596 0.000 0.801 38 K CB 1.967 33.851 32.500 -1.027 0.000 1.139 38 K HN 0.788 nan 8.250 nan 0.000 0.424 39 I N 2.766 123.135 120.570 -0.335 0.000 2.441 39 I HA 0.273 4.451 4.170 0.013 0.000 0.295 39 I C -0.460 175.561 176.117 -0.160 0.000 0.994 39 I CA -0.694 60.481 61.300 -0.208 0.000 1.144 39 I CB 2.374 40.321 38.000 -0.088 0.000 1.314 39 I HN 0.560 nan 8.210 nan 0.000 0.445 40 T N 3.126 117.626 114.554 -0.091 0.000 2.824 40 T HA 0.364 4.722 4.350 0.013 0.000 0.282 40 T C 0.041 174.743 174.700 0.005 0.000 0.993 40 T CA -0.662 61.403 62.100 -0.057 0.000 0.967 40 T CB 1.521 70.349 68.868 -0.067 0.000 0.960 40 T HN 0.715 nan 8.240 nan 0.000 0.441 41 T N -0.110 114.442 114.554 -0.004 0.000 2.816 41 T HA 0.325 4.682 4.350 0.013 0.000 0.282 41 T C 1.259 175.961 174.700 0.003 0.000 0.993 41 T CA -0.679 61.423 62.100 0.004 0.000 0.994 41 T CB 0.996 69.858 68.868 -0.010 0.000 1.025 41 T HN 0.654 nan 8.240 nan 0.000 0.529 42 E N -0.041 120.159 120.200 0.000 0.000 2.219 42 E HA -0.199 4.158 4.350 0.013 0.000 0.198 42 E C 0.837 177.434 176.600 -0.004 0.000 0.998 42 E CA 1.269 57.668 56.400 -0.002 0.000 0.818 42 E CB -0.074 29.622 29.700 -0.008 0.000 0.741 42 E HN 0.617 nan 8.360 nan 0.000 0.477 43 D N -1.332 119.065 120.400 -0.005 0.000 2.349 43 D HA 0.047 4.695 4.640 0.013 0.000 0.224 43 D C 1.019 177.317 176.300 -0.002 0.000 1.029 43 D CA 0.909 54.907 54.000 -0.004 0.000 0.879 43 D CB 0.585 41.382 40.800 -0.005 0.000 0.906 43 D HN 0.372 nan 8.370 nan 0.000 0.528 44 G N 0.547 109.345 108.800 -0.004 0.000 2.157 44 G HA2 -0.238 3.730 3.960 0.013 0.000 0.248 44 G HA3 -0.238 3.730 3.960 0.013 0.000 0.248 44 G C 0.200 175.098 174.900 -0.004 0.000 0.979 44 G CA -0.335 44.763 45.100 -0.004 0.000 0.650 44 G HN 0.227 nan 8.290 nan 0.000 0.529 45 I N 1.487 122.054 120.570 -0.005 0.000 2.441 45 I HA 0.340 4.518 4.170 0.013 0.000 0.287 45 I C 0.595 176.701 176.117 -0.019 0.000 1.049 45 I CA -0.527 60.772 61.300 -0.002 0.000 1.381 45 I CB 0.650 38.650 38.000 -0.001 0.000 1.409 45 I HN 0.225 nan 8.210 nan 0.000 0.523 46 E N 4.117 124.308 120.200 -0.015 0.000 2.191 46 E HA 0.656 5.013 4.350 0.013 0.000 0.278 46 E C 0.068 176.635 176.600 -0.055 0.000 0.972 46 E CA -0.633 55.722 56.400 -0.075 0.000 0.804 46 E CB 2.051 31.709 29.700 -0.070 0.000 1.110 46 E HN 0.804 nan 8.360 nan 0.000 0.394 47 G N 2.193 110.911 108.800 -0.136 0.000 2.591 47 G HA2 0.456 4.423 3.960 0.013 0.000 0.306 47 G HA3 0.456 4.423 3.960 0.013 0.000 0.306 47 G C -1.744 173.063 174.900 -0.155 0.000 1.334 47 G CA -0.697 44.379 45.100 -0.039 0.000 0.981 47 G HN 0.373 nan 8.290 nan 0.000 0.491 48 W N 0.604 121.943 121.300 0.065 0.000 2.551 48 W HA 0.671 5.337 4.660 0.010 0.000 0.330 48 W C 0.486 177.054 176.519 0.081 0.000 1.063 48 W CA -0.154 57.240 57.345 0.081 0.000 1.222 48 W CB 2.678 32.184 29.460 0.077 0.000 1.349 48 W HN 0.796 nan 8.180 nan 0.000 0.536 49 G N 1.031 110.020 108.800 0.316 0.000 2.680 49 G HA2 0.663 4.631 3.960 0.013 0.000 0.290 49 G HA3 0.663 4.631 3.960 0.013 0.000 0.290 49 G C -1.940 173.102 174.900 0.238 0.000 1.355 49 G CA -0.710 44.524 45.100 0.224 0.000 0.903 49 G HN 0.382 nan 8.290 nan 0.000 0.474 50 E N -0.842 119.470 120.200 0.187 0.000 2.321 50 E HA 0.589 4.947 4.350 0.013 0.000 0.278 50 E C -0.830 175.865 176.600 0.159 0.000 0.902 50 E CA -0.889 55.616 56.400 0.175 0.000 0.758 50 E CB 2.096 31.887 29.700 0.151 0.000 1.213 50 E HN 0.788 nan 8.360 nan 0.000 0.426 51 A N 3.399 126.309 122.820 0.149 0.000 2.312 51 A HA 0.506 4.834 4.320 0.013 0.000 0.326 51 A C -0.931 176.758 177.584 0.175 0.000 1.172 51 A CA -0.570 51.557 52.037 0.150 0.000 0.821 51 A CB 0.367 19.429 19.000 0.102 0.000 1.166 51 A HN 0.606 nan 8.150 nan 0.000 0.493 52 F N 3.106 123.105 119.950 0.081 0.000 2.541 52 F HA 0.368 4.903 4.527 0.014 0.000 0.378 52 F C 0.766 176.591 175.800 0.042 0.000 1.068 52 F CA 0.406 58.454 58.000 0.080 0.000 1.199 52 F CB 0.591 39.665 39.000 0.123 0.000 1.091 52 F HN 0.436 nan 8.300 nan 0.000 0.555 53 S N 6.880 122.161 115.700 -0.698 0.000 2.525 53 S HA 0.695 5.173 4.470 0.013 0.000 0.278 53 S C -0.544 173.559 174.600 -0.828 0.000 1.234 53 S CA -0.643 57.210 58.200 -0.578 0.000 1.058 53 S CB 0.204 63.157 63.200 -0.412 0.000 0.983 53 S HN 0.574 nan 8.310 nan 0.000 0.495 54 I N 4.187 124.501 120.570 -0.427 0.000 2.498 54 I HA 0.328 4.505 4.170 0.013 0.000 0.290 54 I C 0.368 176.399 176.117 -0.145 0.000 1.032 54 I CA -0.729 60.428 61.300 -0.239 0.000 1.073 54 I CB 1.849 39.835 38.000 -0.024 0.000 1.251 54 I HN 0.655 nan 8.210 nan 0.000 0.426 55 N N 5.272 123.913 118.700 -0.098 0.000 2.359 55 N HA -0.026 4.722 4.740 0.013 0.000 0.261 55 N C -0.235 175.260 175.510 -0.026 0.000 1.267 55 N CA 0.516 53.458 53.050 -0.181 0.000 0.864 55 N CB 0.214 38.649 38.487 -0.087 0.000 1.063 55 N HN 0.609 nan 8.380 nan 0.000 0.474 56 F N 0.828 120.751 119.950 -0.046 0.000 2.656 56 F HA -0.236 4.300 4.527 0.014 0.000 0.381 56 F C 1.143 176.916 175.800 -0.045 0.000 0.603 56 F CA 0.551 58.528 58.000 -0.038 0.000 1.335 56 F CB -1.169 37.822 39.000 -0.014 0.000 1.836 56 F HN 0.660 nan 8.300 nan 0.000 0.290 57 R N -0.583 119.947 120.500 0.051 0.000 2.509 57 R HA 0.232 4.579 4.340 0.013 0.000 0.297 57 R C 1.338 177.607 176.300 -0.052 0.000 0.951 57 R CA 0.248 56.362 56.100 0.023 0.000 1.103 57 R CB 0.123 30.453 30.300 0.051 0.000 1.283 57 R HN 0.229 nan 8.270 nan 0.000 0.534 58 E N 1.350 121.481 120.200 -0.115 0.000 2.058 58 E HA -0.211 4.147 4.350 0.013 0.000 0.194 58 E C 1.515 177.990 176.600 -0.209 0.000 0.997 58 E CA 1.275 57.577 56.400 -0.162 0.000 0.801 58 E CB 0.058 29.638 29.700 -0.201 0.000 0.746 58 E HN 0.119 nan 8.360 nan 0.000 0.450 59 K N 0.049 120.298 120.400 -0.251 0.000 2.097 59 K HA -0.084 4.244 4.320 0.013 0.000 0.205 59 K C 2.158 178.634 176.600 -0.208 0.000 1.050 59 K CA 1.294 57.357 56.287 -0.374 0.000 0.938 59 K CB -0.309 31.996 32.500 -0.326 0.000 0.718 59 K HN 0.230 nan 8.250 nan 0.000 0.442 60 G N 1.071 109.811 108.800 -0.100 0.000 2.402 60 G HA2 -0.214 3.754 3.960 0.013 0.000 0.216 60 G HA3 -0.214 3.754 3.960 0.013 0.000 0.216 60 G C 1.448 176.341 174.900 -0.012 0.000 1.162 60 G CA 0.788 45.869 45.100 -0.032 0.000 0.777 60 G HN 0.232 nan 8.290 nan 0.000 0.539 61 I N 1.360 121.916 120.570 -0.023 0.000 2.226 61 I HA -0.151 4.027 4.170 0.013 0.000 0.245 61 I C 3.254 179.368 176.117 -0.004 0.000 1.100 61 I CA 0.965 62.269 61.300 0.006 0.000 1.374 61 I CB -0.131 37.869 38.000 0.001 0.000 1.057 61 I HN 0.235 nan 8.210 nan 0.000 0.413 62 A N 0.910 123.692 122.820 -0.063 0.000 1.933 62 A HA -0.159 4.169 4.320 0.013 0.000 0.218 62 A C 2.232 179.822 177.584 0.010 0.000 1.175 62 A CA 1.313 53.323 52.037 -0.045 0.000 0.628 62 A CB -0.541 18.353 19.000 -0.177 0.000 0.814 62 A HN 0.289 nan 8.150 nan 0.000 0.444 63 I N 0.026 120.593 120.570 -0.005 0.000 2.226 63 I HA -0.208 3.970 4.170 0.013 0.000 0.245 63 I C 2.414 178.572 176.117 0.070 0.000 1.100 63 I CA 1.105 62.430 61.300 0.041 0.000 1.374 63 I CB -1.170 36.846 38.000 0.027 0.000 1.057 63 I HN 0.308 nan 8.210 nan 0.000 0.413 64 I N 0.612 121.228 120.570 0.076 0.000 2.127 64 I HA -0.324 3.854 4.170 0.013 0.000 0.241 64 I C 2.560 178.747 176.117 0.116 0.000 1.075 64 I CA 1.496 62.868 61.300 0.119 0.000 1.334 64 I CB -0.260 37.833 38.000 0.156 0.000 1.040 64 I HN 0.095 nan 8.210 nan 0.000 0.405 65 I N 0.693 121.314 120.570 0.084 0.000 2.151 65 I HA -0.384 3.793 4.170 0.013 0.000 0.243 65 I C 2.654 178.849 176.117 0.129 0.000 1.080 65 I CA 1.671 63.026 61.300 0.091 0.000 1.339 65 I CB -0.474 37.559 38.000 0.054 0.000 1.039 65 I HN 0.248 nan 8.210 nan 0.000 0.409 66 K N 0.754 121.215 120.400 0.102 0.000 2.057 66 K HA -0.210 4.117 4.320 0.013 0.000 0.207 66 K C 2.091 178.803 176.600 0.186 0.000 1.049 66 K CA 1.381 57.743 56.287 0.126 0.000 0.931 66 K CB 0.042 32.590 32.500 0.080 0.000 0.714 66 K HN 0.177 nan 8.250 nan 0.000 0.440 67 E N 0.995 121.282 120.200 0.145 0.000 2.051 67 E HA -0.186 4.172 4.350 0.013 0.000 0.192 67 E C 2.140 178.830 176.600 0.150 0.000 0.991 67 E CA 1.094 57.574 56.400 0.133 0.000 0.799 67 E CB -0.238 29.530 29.700 0.113 0.000 0.748 67 E HN 0.380 nan 8.360 nan 0.000 0.449 68 L N -0.053 121.278 121.223 0.180 0.000 2.017 68 L HA -0.181 4.167 4.340 0.013 0.000 0.208 68 L C 2.517 179.511 176.870 0.206 0.000 1.073 68 L CA 1.181 56.140 54.840 0.198 0.000 0.745 68 L CB -0.541 41.654 42.059 0.226 0.000 0.894 68 L HN 0.067 nan 8.230 nan 0.000 0.432 69 F N 1.112 121.112 119.950 0.082 0.000 2.091 69 F HA -0.265 4.271 4.527 0.015 0.000 0.299 69 F C 2.731 178.555 175.800 0.040 0.000 1.103 69 F CA 1.617 59.645 58.000 0.047 0.000 1.228 69 F CB -0.256 38.749 39.000 0.008 0.000 0.984 69 F HN -0.142 nan 8.300 nan 0.000 0.477 70 R N -0.186 120.356 120.500 0.071 0.000 2.103 70 R HA -0.247 4.101 4.340 0.013 0.000 0.242 70 R C 2.185 178.424 176.300 -0.101 0.000 1.142 70 R CA 1.874 57.949 56.100 -0.042 0.000 0.960 70 R CB -0.562 29.778 30.300 0.067 0.000 0.858 70 R HN 0.318 nan 8.270 nan 0.000 0.439 71 E N 1.076 121.257 120.200 -0.030 0.000 2.152 71 E HA -0.128 4.230 4.350 0.013 0.000 0.192 71 E C 1.693 178.265 176.600 -0.046 0.000 0.983 71 E CA 1.147 57.536 56.400 -0.018 0.000 0.818 71 E CB -0.015 29.703 29.700 0.030 0.000 0.758 71 E HN 0.563 nan 8.360 nan 0.000 0.467 72 I N -1.629 118.901 120.570 -0.066 0.000 3.783 72 I HA 0.142 4.320 4.170 0.013 0.000 0.310 72 I C 1.730 177.746 176.117 -0.168 0.000 1.274 72 I CA 0.735 62.007 61.300 -0.046 0.000 1.294 72 I CB -0.123 37.940 38.000 0.105 0.000 1.051 72 I HN 0.047 nan 8.210 nan 0.000 0.435 73 S N 1.079 116.564 115.700 -0.358 0.000 2.453 73 S HA -0.038 4.440 4.470 0.013 0.000 0.231 73 S C 1.189 175.644 174.600 -0.241 0.000 1.005 73 S CA 1.176 59.089 58.200 -0.478 0.000 0.949 73 S CB -0.857 61.811 63.200 -0.887 0.000 0.774 73 S HN 0.619 nan 8.310 nan 0.000 0.510 74 N N 0.540 119.143 118.700 -0.161 0.000 2.230 74 N HA 0.386 5.134 4.740 0.013 0.000 0.202 74 N C -0.631 174.839 175.510 -0.065 0.000 1.119 74 N CA -0.142 52.850 53.050 -0.097 0.000 0.851 74 N CB 0.153 38.595 38.487 -0.075 0.000 0.990 74 N HN 0.436 nan 8.380 nan 0.000 0.497 75 I N 2.604 123.136 120.570 -0.063 0.000 2.578 75 I HA 0.037 4.215 4.170 0.013 0.000 0.286 75 I C -1.163 174.934 176.117 -0.034 0.000 1.126 75 I CA -1.126 60.153 61.300 -0.036 0.000 1.380 75 I CB 0.801 38.791 38.000 -0.017 0.000 1.408 75 I HN -0.013 nan 8.210 nan 0.000 0.532 76 P HA -0.108 nan 4.420 nan 0.000 0.225 76 P C 0.241 177.529 177.300 -0.020 0.000 1.156 76 P CA 1.143 64.228 63.100 -0.024 0.000 0.787 76 P CB 0.055 31.743 31.700 -0.019 0.000 0.802 77 N N 0.021 118.711 118.700 -0.016 0.000 2.610 77 N HA 0.106 4.854 4.740 0.013 0.000 0.309 77 N C -0.188 175.315 175.510 -0.011 0.000 1.536 77 N CA -0.707 52.334 53.050 -0.014 0.000 0.954 77 N CB -0.639 37.842 38.487 -0.010 0.000 1.310 77 N HN -0.006 nan 8.380 nan 0.000 0.502 78 L N 1.785 122.999 121.223 -0.014 0.000 2.490 78 L HA 0.198 4.545 4.340 0.013 0.000 0.274 78 L C 0.331 177.190 176.870 -0.018 0.000 1.201 78 L CA 0.506 55.345 54.840 -0.003 0.000 0.869 78 L CB 0.488 42.542 42.059 -0.007 0.000 1.123 78 L HN 0.505 nan 8.230 nan 0.000 0.484 79 S N 3.305 119.001 115.700 -0.007 0.000 2.661 79 S HA 0.514 4.992 4.470 0.013 0.000 0.285 79 S C 1.054 175.631 174.600 -0.039 0.000 1.138 79 S CA -0.800 57.370 58.200 -0.050 0.000 0.855 79 S CB 0.737 63.906 63.200 -0.051 0.000 1.136 79 S HN 0.544 nan 8.310 nan 0.000 0.484 80 I N 0.630 121.104 120.570 -0.159 0.000 2.163 80 I HA -0.164 4.014 4.170 0.013 0.000 0.243 80 I C 2.623 178.764 176.117 0.040 0.000 1.085 80 I CA 1.603 62.796 61.300 -0.179 0.000 1.347 80 I CB -0.327 37.298 38.000 -0.625 0.000 1.044 80 I HN 0.682 nan 8.210 nan 0.000 0.408 81 K N 1.216 121.606 120.400 -0.018 0.000 2.057 81 K HA -0.161 4.167 4.320 0.013 0.000 0.207 81 K C 2.264 178.941 176.600 0.128 0.000 1.049 81 K CA 2.062 58.379 56.287 0.050 0.000 0.931 81 K CB -0.434 32.062 32.500 -0.007 0.000 0.714 81 K HN 0.415 nan 8.250 nan 0.000 0.440 82 S N -0.513 115.243 115.700 0.094 0.000 2.406 82 S HA -0.110 4.368 4.470 0.013 0.000 0.228 82 S C 2.010 176.686 174.600 0.126 0.000 1.020 82 S CA 0.665 58.920 58.200 0.091 0.000 0.965 82 S CB -0.715 62.518 63.200 0.054 0.000 0.798 82 S HN 0.354 nan 8.310 nan 0.000 0.488 83 F N 1.897 121.869 119.950 0.036 0.000 2.075 83 F HA -0.078 4.457 4.527 0.014 0.000 0.297 83 F C 2.208 178.063 175.800 0.091 0.000 1.113 83 F CA 1.480 59.507 58.000 0.044 0.000 1.218 83 F CB -1.033 37.984 39.000 0.028 0.000 0.984 83 F HN 0.237 nan 8.300 nan 0.000 0.472 84 Y N 1.643 121.911 120.300 -0.054 0.000 2.114 84 Y HA -0.357 4.201 4.550 0.013 0.000 0.282 84 Y C 2.378 178.196 175.900 -0.137 0.000 1.165 84 Y CA 2.369 60.398 58.100 -0.118 0.000 1.148 84 Y CB -0.739 37.759 38.460 0.063 0.000 0.972 84 Y HN 0.122 nan 8.280 nan 0.000 0.504 85 N N 0.402 119.186 118.700 0.139 0.000 2.166 85 N HA -0.174 4.574 4.740 0.013 0.000 0.186 85 N C 1.782 177.251 175.510 -0.069 0.000 1.019 85 N CA 1.515 54.598 53.050 0.056 0.000 0.856 85 N CB -0.457 38.087 38.487 0.094 0.000 0.993 85 N HN 0.262 nan 8.380 nan 0.000 0.426 86 K N 1.240 121.577 120.400 -0.104 0.000 2.057 86 K HA 0.015 4.343 4.320 0.013 0.000 0.207 86 K C 1.759 178.255 176.600 -0.175 0.000 1.049 86 K CA 0.776 56.992 56.287 -0.117 0.000 0.931 86 K CB -0.288 32.155 32.500 -0.095 0.000 0.714 86 K HN 0.018 nan 8.250 nan 0.000 0.440 87 I N 0.568 120.935 120.570 -0.339 0.000 2.226 87 I HA -0.212 3.966 4.170 0.013 0.000 0.245 87 I C 2.345 178.363 176.117 -0.166 0.000 1.100 87 I CA 1.318 62.447 61.300 -0.284 0.000 1.374 87 I CB -1.379 36.303 38.000 -0.530 0.000 1.057 87 I HN 0.270 nan 8.210 nan 0.000 0.413 88 S N 0.954 116.503 115.700 -0.252 0.000 2.359 88 S HA -0.177 4.301 4.470 0.013 0.000 0.223 88 S C 2.136 176.686 174.600 -0.084 0.000 1.039 88 S CA 1.415 59.514 58.200 -0.168 0.000 1.042 88 S CB -0.228 62.882 63.200 -0.151 0.000 0.915 88 S HN 0.334 nan 8.310 nan 0.000 0.439 89 L N 0.884 122.065 121.223 -0.069 0.000 1.994 89 L HA -0.128 4.220 4.340 0.013 0.000 0.208 89 L C 2.535 179.385 176.870 -0.033 0.000 1.071 89 L CA 1.411 56.227 54.840 -0.041 0.000 0.745 89 L CB -0.773 41.267 42.059 -0.032 0.000 0.892 89 L HN 0.358 nan 8.230 nan 0.000 0.431 90 L N -0.124 121.081 121.223 -0.031 0.000 2.042 90 L HA -0.221 4.127 4.340 0.013 0.000 0.210 90 L C 2.922 179.772 176.870 -0.033 0.000 1.076 90 L CA 1.757 56.589 54.840 -0.014 0.000 0.749 90 L CB -0.714 41.356 42.059 0.018 0.000 0.893 90 L HN 0.438 nan 8.230 nan 0.000 0.432 91 S N -1.408 114.264 115.700 -0.047 0.000 2.402 91 S HA -0.214 4.263 4.470 0.013 0.000 0.229 91 S C 1.022 175.592 174.600 -0.050 0.000 1.021 91 S CA 0.837 58.959 58.200 -0.132 0.000 0.974 91 S CB -0.323 62.822 63.200 -0.092 0.000 0.800 91 S HN 0.507 nan 8.310 nan 0.000 0.484 92 D N 1.166 121.533 120.400 -0.055 0.000 2.708 92 D HA -0.116 4.532 4.640 0.013 0.000 0.236 92 D C 0.857 177.003 176.300 -0.256 0.000 1.146 92 D CA 1.412 55.358 54.000 -0.089 0.000 0.662 92 D CB -1.671 39.122 40.800 -0.011 0.000 1.059 92 D HN 1.055 nan 8.370 nan 0.000 0.428 93 G N -0.443 108.238 108.800 -0.200 0.000 2.155 93 G HA2 -0.357 3.611 3.960 0.013 0.000 0.257 93 G HA3 -0.357 3.611 3.960 0.013 0.000 0.257 93 G C 0.080 174.801 174.900 -0.298 0.000 0.983 93 G CA 0.435 45.399 45.100 -0.226 0.000 0.676 93 G HN 0.703 nan 8.290 nan 0.000 0.528 94 H N 0.503 119.506 119.070 -0.112 0.000 2.705 94 H HA 0.628 5.191 4.556 0.013 0.000 0.291 94 H C 0.847 176.084 175.328 -0.152 0.000 1.085 94 H CA -0.231 55.736 56.048 -0.135 0.000 1.357 94 H CB 0.599 30.248 29.762 -0.189 0.000 1.419 94 H HN 0.336 nan 8.280 nan 0.000 0.462 95 R N 2.410 122.932 120.500 0.037 0.000 2.803 95 R HA 0.766 5.114 4.340 0.013 0.000 0.276 95 R C -0.423 175.934 176.300 0.095 0.000 0.978 95 R CA -1.071 55.075 56.100 0.077 0.000 0.939 95 R CB 2.415 32.760 30.300 0.074 0.000 1.179 95 R HN 0.777 nan 8.270 nan 0.000 0.472 96 G N 0.262 109.159 108.800 0.161 0.000 2.466 96 G HA2 0.192 4.159 3.960 0.013 0.000 0.291 96 G HA3 0.192 4.159 3.960 0.013 0.000 0.291 96 G C 0.093 175.103 174.900 0.182 0.000 1.460 96 G CA -0.849 44.334 45.100 0.137 0.000 0.791 96 G HN 0.462 nan 8.290 nan 0.000 0.505 97 L N -0.136 121.177 121.223 0.150 0.000 2.093 97 L HA -0.028 4.320 4.340 0.013 0.000 0.208 97 L C 2.443 179.438 176.870 0.209 0.000 1.085 97 L CA 1.834 56.780 54.840 0.176 0.000 0.755 97 L CB -0.318 41.853 42.059 0.186 0.000 0.904 97 L HN 0.637 nan 8.230 nan 0.000 0.435 98 D N -0.154 120.364 120.400 0.196 0.000 2.097 98 D HA -0.248 4.399 4.640 0.013 0.000 0.195 98 D C 1.876 178.297 176.300 0.202 0.000 0.989 98 D CA 1.249 55.357 54.000 0.181 0.000 0.827 98 D CB -0.204 40.685 40.800 0.150 0.000 0.966 98 D HN 0.167 nan 8.370 nan 0.000 0.456 99 F N 1.255 121.257 119.950 0.086 0.000 2.146 99 F HA -0.131 4.405 4.527 0.013 0.000 0.298 99 F C 2.256 178.117 175.800 0.101 0.000 1.096 99 F CA 1.015 59.064 58.000 0.082 0.000 1.275 99 F CB -0.237 38.801 39.000 0.064 0.000 1.008 99 F HN -0.178 nan 8.300 nan 0.000 0.480 100 S N -0.451 115.325 115.700 0.126 0.000 2.382 100 S HA -0.169 4.308 4.470 0.013 0.000 0.228 100 S C 2.182 176.807 174.600 0.041 0.000 1.027 100 S CA 1.338 59.568 58.200 0.050 0.000 0.991 100 S CB -0.453 62.830 63.200 0.137 0.000 0.823 100 S HN 0.410 nan 8.310 nan 0.000 0.469 101 S N 1.755 117.516 115.700 0.103 0.000 2.368 101 S HA -0.023 4.455 4.470 0.013 0.000 0.224 101 S C 2.285 176.926 174.600 0.068 0.000 1.029 101 S CA 0.933 59.217 58.200 0.140 0.000 0.988 101 S CB -0.491 62.833 63.200 0.206 0.000 0.838 101 S HN 0.614 nan 8.310 nan 0.000 0.462 102 A N 1.778 124.594 122.820 -0.006 0.000 1.902 102 A HA -0.143 4.184 4.320 0.013 0.000 0.217 102 A C 2.464 180.025 177.584 -0.038 0.000 1.181 102 A CA 2.208 54.225 52.037 -0.033 0.000 0.623 102 A CB -1.436 17.522 19.000 -0.070 0.000 0.818 102 A HN 0.640 nan 8.150 nan 0.000 0.443 103 T N -3.137 111.327 114.554 -0.150 0.000 2.904 103 T HA -0.064 4.294 4.350 0.013 0.000 0.267 103 T C 1.977 176.776 174.700 0.165 0.000 1.059 103 T CA 1.606 63.717 62.100 0.017 0.000 1.137 103 T CB -0.494 68.275 68.868 -0.165 0.000 0.879 103 T HN 0.269 nan 8.240 nan 0.000 0.467 104 S N 2.025 117.792 115.700 0.112 0.000 2.368 104 S HA 0.051 4.529 4.470 0.013 0.000 0.225 104 S C 2.629 177.313 174.600 0.141 0.000 1.030 104 S CA 1.073 59.364 58.200 0.152 0.000 0.999 104 S CB -0.871 62.412 63.200 0.139 0.000 0.844 104 S HN 0.781 nan 8.310 nan 0.000 0.459 105 A N 1.445 124.333 122.820 0.114 0.000 1.877 105 A HA -0.047 4.281 4.320 0.013 0.000 0.216 105 A C 2.092 179.713 177.584 0.062 0.000 1.186 105 A CA 1.260 53.360 52.037 0.105 0.000 0.620 105 A CB -0.721 18.336 19.000 0.096 0.000 0.822 105 A HN 0.482 nan 8.150 nan 0.000 0.443 106 I N -0.849 119.730 120.570 0.016 0.000 2.226 106 I HA -0.237 3.941 4.170 0.013 0.000 0.245 106 I C 2.602 178.565 176.117 -0.256 0.000 1.100 106 I CA 1.730 62.945 61.300 -0.142 0.000 1.374 106 I CB -0.330 37.535 38.000 -0.224 0.000 1.057 106 I HN 0.486 nan 8.210 nan 0.000 0.413 107 E N 1.274 121.409 120.200 -0.109 0.000 2.106 107 E HA -0.197 4.161 4.350 0.013 0.000 0.192 107 E C 2.342 179.085 176.600 0.238 0.000 0.984 107 E CA 1.062 57.476 56.400 0.023 0.000 0.806 107 E CB 0.044 29.973 29.700 0.382 0.000 0.750 107 E HN 0.453 nan 8.360 nan 0.000 0.458 108 I N 0.887 121.599 120.570 0.237 0.000 2.226 108 I HA -0.275 3.903 4.170 0.013 0.000 0.245 108 I C 2.535 178.788 176.117 0.226 0.000 1.100 108 I CA 1.051 62.513 61.300 0.271 0.000 1.374 108 I CB -0.287 37.821 38.000 0.180 0.000 1.057 108 I HN 0.139 nan 8.210 nan 0.000 0.413 109 A N 0.824 123.714 122.820 0.117 0.000 1.933 109 A HA -0.147 4.181 4.320 0.013 0.000 0.218 109 A C 2.286 179.886 177.584 0.027 0.000 1.175 109 A CA 1.351 53.429 52.037 0.068 0.000 0.628 109 A CB -0.771 18.227 19.000 -0.004 0.000 0.814 109 A HN 0.400 nan 8.150 nan 0.000 0.444 110 L N -2.794 118.401 121.223 -0.047 0.000 2.093 110 L HA -0.194 4.153 4.340 0.013 0.000 0.208 110 L C 2.561 179.363 176.870 -0.113 0.000 1.085 110 L CA 1.116 55.874 54.840 -0.137 0.000 0.755 110 L CB -0.540 41.350 42.059 -0.280 0.000 0.904 110 L HN 0.589 nan 8.230 nan 0.000 0.435 111 W N 0.671 121.960 121.300 -0.019 0.000 2.358 111 W HA -0.217 4.450 4.660 0.012 0.000 0.303 111 W C 2.436 178.948 176.519 -0.011 0.000 1.208 111 W CA 1.281 58.622 57.345 -0.007 0.000 1.274 111 W CB -0.288 29.173 29.460 0.001 0.000 1.138 111 W HN 0.193 nan 8.180 nan 0.000 0.515 112 D N 0.301 120.841 120.400 0.233 0.000 2.097 112 D HA -0.183 4.465 4.640 0.013 0.000 0.195 112 D C 1.906 178.265 176.300 0.100 0.000 0.989 112 D CA 1.551 55.643 54.000 0.154 0.000 0.827 112 D CB -0.381 40.525 40.800 0.177 0.000 0.966 112 D HN 0.092 nan 8.370 nan 0.000 0.456 113 I N 0.060 120.665 120.570 0.058 0.000 2.208 113 I HA -0.260 3.918 4.170 0.013 0.000 0.245 113 I C 2.400 178.521 176.117 0.007 0.000 1.097 113 I CA 0.900 62.211 61.300 0.018 0.000 1.363 113 I CB -0.172 37.816 38.000 -0.020 0.000 1.051 113 I HN -0.039 nan 8.210 nan 0.000 0.413 114 S N 0.621 116.315 115.700 -0.010 0.000 2.382 114 S HA -0.118 4.360 4.470 0.013 0.000 0.228 114 S C 2.141 176.759 174.600 0.030 0.000 1.027 114 S CA 1.287 59.471 58.200 -0.027 0.000 0.991 114 S CB -0.720 62.413 63.200 -0.112 0.000 0.823 114 S HN 0.651 nan 8.310 nan 0.000 0.469 115 G N 1.927 110.771 108.800 0.074 0.000 2.446 115 G HA2 -0.220 3.748 3.960 0.013 0.000 0.217 115 G HA3 -0.220 3.748 3.960 0.013 0.000 0.217 115 G C 1.390 176.318 174.900 0.047 0.000 1.168 115 G CA 0.774 45.915 45.100 0.069 0.000 0.771 115 G HN 0.439 nan 8.290 nan 0.000 0.551 116 K N -0.102 120.325 120.400 0.045 0.000 2.057 116 K HA 0.054 4.382 4.320 0.013 0.000 0.207 116 K C 2.496 179.113 176.600 0.028 0.000 1.049 116 K CA 0.769 57.080 56.287 0.040 0.000 0.931 116 K CB -0.292 32.235 32.500 0.045 0.000 0.714 116 K HN 0.268 nan 8.250 nan 0.000 0.440 117 L N 0.805 122.039 121.223 0.019 0.000 2.141 117 L HA -0.158 4.190 4.340 0.013 0.000 0.209 117 L C 1.905 178.783 176.870 0.013 0.000 1.094 117 L CA 0.999 55.844 54.840 0.010 0.000 0.763 117 L CB -0.131 41.926 42.059 -0.004 0.000 0.908 117 L HN 0.038 nan 8.230 nan 0.000 0.437 118 K N 0.012 120.425 120.400 0.021 0.000 2.374 118 K HA 0.101 4.429 4.320 0.013 0.000 0.196 118 K C 0.012 176.629 176.600 0.029 0.000 1.023 118 K CA -0.023 56.279 56.287 0.025 0.000 1.103 118 K CB -0.144 32.375 32.500 0.032 0.000 0.848 118 K HN 0.225 nan 8.250 nan 0.000 0.528 119 N N 0.836 119.554 118.700 0.030 0.000 2.725 119 N HA -0.200 4.548 4.740 0.013 0.000 0.251 119 N C -1.316 174.216 175.510 0.036 0.000 1.031 119 N CA 0.382 53.451 53.050 0.032 0.000 0.720 119 N CB -1.002 37.502 38.487 0.027 0.000 0.930 119 N HN 0.137 nan 8.380 nan 0.000 0.543 120 L N -0.409 120.839 121.223 0.041 0.000 2.422 120 L HA 0.617 4.964 4.340 0.013 0.000 0.264 120 L C -2.191 174.703 176.870 0.041 0.000 0.984 120 L CA -2.006 52.861 54.840 0.045 0.000 0.819 120 L CB 2.334 44.424 42.059 0.052 0.000 1.330 120 L HN -0.175 nan 8.230 nan 0.000 0.410 121 P HA -0.005 nan 4.420 nan 0.000 0.269 121 P C 0.564 177.845 177.300 -0.031 0.000 1.215 121 P CA -0.431 62.685 63.100 0.027 0.000 0.780 121 P CB 1.201 32.988 31.700 0.146 0.000 0.898 122 L N 3.238 124.297 121.223 -0.274 0.000 2.043 122 L HA -0.256 4.092 4.340 0.013 0.000 0.212 122 L C 2.021 178.876 176.870 -0.025 0.000 1.075 122 L CA 2.450 57.165 54.840 -0.208 0.000 0.752 122 L CB -1.643 40.140 42.059 -0.460 0.000 0.891 122 L HN 0.423 nan 8.230 nan 0.000 0.432 123 N N -1.380 117.440 118.700 0.200 0.000 2.205 123 N HA -0.178 4.570 4.740 0.013 0.000 0.186 123 N C 1.617 177.179 175.510 0.087 0.000 1.015 123 N CA 1.811 54.970 53.050 0.182 0.000 0.862 123 N CB -1.141 37.473 38.487 0.212 0.000 0.986 123 N HN 0.368 nan 8.380 nan 0.000 0.429 124 S N 0.312 116.066 115.700 0.089 0.000 2.447 124 S HA 0.167 4.645 4.470 0.013 0.000 0.233 124 S C 1.837 176.479 174.600 0.069 0.000 1.006 124 S CA 0.310 58.549 58.200 0.066 0.000 0.957 124 S CB -0.238 62.999 63.200 0.062 0.000 0.773 124 S HN 0.308 nan 8.310 nan 0.000 0.507 125 L N 0.477 121.751 121.223 0.086 0.000 2.217 125 L HA 0.029 4.377 4.340 0.013 0.000 0.211 125 L C 1.861 178.808 176.870 0.130 0.000 1.107 125 L CA 0.855 55.776 54.840 0.136 0.000 0.783 125 L CB -0.367 41.835 42.059 0.239 0.000 0.919 125 L HN 0.307 nan 8.230 nan 0.000 0.442 126 L N -1.841 119.417 121.223 0.059 0.000 2.298 126 L HA 0.101 4.449 4.340 0.013 0.000 0.209 126 L C 0.996 177.878 176.870 0.020 0.000 1.084 126 L CA 0.462 55.309 54.840 0.011 0.000 0.816 126 L CB 0.253 42.263 42.059 -0.081 0.000 0.967 126 L HN 0.138 nan 8.230 nan 0.000 0.460 127 T N -1.884 112.685 114.554 0.026 0.000 2.853 127 T HA 0.188 4.546 4.350 0.013 0.000 0.311 127 T C 0.206 174.923 174.700 0.028 0.000 1.307 127 T CA -0.642 61.471 62.100 0.022 0.000 1.019 127 T CB 2.251 71.124 68.868 0.009 0.000 1.264 127 T HN -0.041 nan 8.240 nan 0.000 0.497 128 K N 1.367 121.781 120.400 0.024 0.000 2.026 128 K HA 0.149 4.476 4.320 0.013 0.000 0.208 128 K C 0.511 177.125 176.600 0.023 0.000 1.048 128 K CA 1.542 57.844 56.287 0.025 0.000 0.929 128 K CB -0.008 32.504 32.500 0.021 0.000 0.713 128 K HN 0.314 nan 8.250 nan 0.000 0.439 129 S N 2.716 118.427 115.700 0.019 0.000 2.150 129 S HA 0.344 4.822 4.470 0.013 0.000 0.171 129 S C -2.633 171.976 174.600 0.014 0.000 1.620 129 S CA -1.300 56.911 58.200 0.018 0.000 1.190 129 S CB 1.281 64.491 63.200 0.016 0.000 1.102 129 S HN 0.281 nan 8.310 nan 0.000 0.464 130 P HA 0.265 nan 4.420 nan 0.000 0.274 130 P C -0.635 176.663 177.300 -0.003 0.000 1.237 130 P CA -0.548 62.555 63.100 0.005 0.000 0.793 130 P CB 0.700 32.407 31.700 0.011 0.000 0.977 131 K N 2.300 122.693 120.400 -0.011 0.000 2.322 131 K HA 0.150 4.478 4.320 0.013 0.000 0.283 131 K C -1.425 175.152 176.600 -0.038 0.000 1.042 131 K CA -1.214 55.066 56.287 -0.011 0.000 0.958 131 K CB 0.349 32.847 32.500 -0.003 0.000 0.984 131 K HN 0.375 nan 8.250 nan 0.000 0.473 132 P HA -0.054 nan 4.420 nan 0.000 0.230 132 P C -0.788 176.461 177.300 -0.086 0.000 1.168 132 P CA 0.730 63.791 63.100 -0.066 0.000 0.793 132 P CB 0.355 32.078 31.700 0.038 0.000 0.851 133 N N -0.957 117.743 118.700 -0.001 0.000 2.258 133 N HA 0.413 5.161 4.740 0.013 0.000 0.299 133 N C -1.545 173.961 175.510 -0.005 0.000 1.047 133 N CA -0.762 52.306 53.050 0.030 0.000 0.814 133 N CB 2.690 41.234 38.487 0.095 0.000 1.413 133 N HN -0.351 nan 8.380 nan 0.000 0.478 134 V N 2.789 122.690 119.914 -0.022 0.000 2.407 134 V HA 0.435 4.562 4.120 0.013 0.000 0.291 134 V C -2.262 173.827 176.094 -0.009 0.000 1.018 134 V CA -1.892 60.389 62.300 -0.032 0.000 0.842 134 V CB 1.512 33.283 31.823 -0.088 0.000 0.996 134 V HN 0.587 nan 8.190 nan 0.000 0.426 135 P HA 0.184 nan 4.420 nan 0.000 0.264 135 P C -0.742 176.578 177.300 0.033 0.000 1.193 135 P CA 0.237 63.356 63.100 0.031 0.000 0.763 135 P CB 0.344 32.072 31.700 0.047 0.000 0.810 136 I N 1.615 122.201 120.570 0.026 0.000 3.002 136 I HA 0.750 4.928 4.170 0.013 0.000 0.310 136 I C -0.723 175.418 176.117 0.041 0.000 1.087 136 I CA -1.641 59.652 61.300 -0.011 0.000 1.017 136 I CB 1.493 39.432 38.000 -0.102 0.000 1.226 136 I HN 0.354 nan 8.210 nan 0.000 0.443 137 Y N 1.347 121.560 120.300 -0.145 0.000 2.605 137 Y HA 0.972 5.530 4.550 0.014 0.000 0.343 137 Y C -0.907 174.782 175.900 -0.352 0.000 1.036 137 Y CA -1.645 56.329 58.100 -0.209 0.000 1.065 137 Y CB 1.325 39.653 38.460 -0.220 0.000 1.288 137 Y HN 0.897 nan 8.280 nan 0.000 0.481 138 A N 1.590 124.199 122.820 -0.351 0.000 2.318 138 A HA 0.640 4.968 4.320 0.013 0.000 0.324 138 A C -0.693 176.749 177.584 -0.236 0.000 1.170 138 A CA -0.746 50.896 52.037 -0.658 0.000 0.810 138 A CB 0.558 18.835 19.000 -1.206 0.000 1.198 138 A HN 0.769 nan 8.150 nan 0.000 0.484 139 T N 1.619 115.919 114.554 -0.424 0.000 2.780 139 T HA 0.284 4.642 4.350 0.013 0.000 0.294 139 T C -0.284 174.517 174.700 0.168 0.000 0.949 139 T CA 0.042 62.037 62.100 -0.175 0.000 1.074 139 T CB 0.505 68.984 68.868 -0.649 0.000 0.910 139 T HN 0.713 nan 8.240 nan 0.000 0.501 140 C N 7.202 126.785 119.300 0.472 0.000 2.225 140 C HA 0.747 5.214 4.460 0.013 0.000 0.323 140 C C -0.929 174.554 174.990 0.823 0.000 1.164 140 C CA -0.829 58.540 59.018 0.586 0.000 1.565 140 C CB -1.657 26.292 27.740 0.350 0.000 2.124 140 C HN 0.950 nan 8.230 nan 0.000 0.461 141 W N 4.321 125.994 121.300 0.621 0.000 3.296 141 W HA 0.581 5.248 4.660 0.012 0.000 0.314 141 W C -1.158 175.594 176.519 0.389 0.000 1.238 141 W CA -0.098 57.502 57.345 0.426 0.000 1.193 141 W CB 1.484 30.948 29.460 0.006 0.000 1.383 141 W HN 0.527 nan 8.180 nan 0.000 0.545 142 S N 2.461 117.697 115.700 -0.774 0.000 2.548 142 S HA 0.243 4.721 4.470 0.013 0.000 0.286 142 S C 0.433 173.978 174.600 -1.758 0.000 1.098 142 S CA -0.150 57.357 58.200 -1.155 0.000 0.930 142 S CB 1.298 63.531 63.200 -1.611 0.000 1.070 142 S HN 0.630 nan 8.310 nan 0.000 0.480 143 D N 2.902 122.630 120.400 -1.120 0.000 2.317 143 D HA 0.004 4.651 4.640 0.013 0.000 0.211 143 D C 0.563 176.583 176.300 -0.468 0.000 0.966 143 D CA 0.403 53.995 54.000 -0.681 0.000 0.876 143 D CB -0.110 40.629 40.800 -0.102 0.000 0.927 143 D HN 0.411 nan 8.370 nan 0.000 0.519 144 L N 0.502 121.407 121.223 -0.531 0.000 2.379 144 L HA 0.287 4.635 4.340 0.013 0.000 0.269 144 L C 0.575 177.211 176.870 -0.391 0.000 1.084 144 L CA -0.963 53.640 54.840 -0.394 0.000 0.802 144 L CB 1.050 42.875 42.059 -0.390 0.000 1.175 144 L HN -0.348 nan 8.230 nan 0.000 0.448 145 K N 2.567 122.814 120.400 -0.255 0.000 2.412 145 K HA 0.209 4.537 4.320 0.013 0.000 0.281 145 K C -0.723 175.758 176.600 -0.197 0.000 1.027 145 K CA -0.067 56.105 56.287 -0.192 0.000 0.989 145 K CB 0.426 32.851 32.500 -0.125 0.000 0.935 145 K HN 0.286 nan 8.250 nan 0.000 0.475 146 K N 2.301 122.619 120.400 -0.136 0.000 2.435 146 K HA 0.212 4.540 4.320 0.013 0.000 0.251 146 K C -0.912 175.698 176.600 0.016 0.000 0.954 146 K CA -0.926 55.309 56.287 -0.086 0.000 0.820 146 K CB 1.807 34.221 32.500 -0.143 0.000 1.292 146 K HN 0.723 nan 8.250 nan 0.000 0.436 147 D N -1.312 119.108 120.400 0.032 0.000 2.388 147 D HA 0.209 4.857 4.640 0.013 0.000 0.254 147 D C 0.674 177.041 176.300 0.112 0.000 1.111 147 D CA -0.454 53.571 54.000 0.040 0.000 0.993 147 D CB 0.583 41.397 40.800 0.023 0.000 1.118 147 D HN 0.319 nan 8.370 nan 0.000 0.502 148 T N -0.227 114.361 114.554 0.057 0.000 2.759 148 T HA -0.179 4.179 4.350 0.013 0.000 0.269 148 T C 1.307 176.138 174.700 0.217 0.000 1.042 148 T CA 1.759 63.914 62.100 0.092 0.000 1.140 148 T CB -0.683 68.217 68.868 0.052 0.000 0.864 148 T HN 0.486 nan 8.240 nan 0.000 0.455 149 N N 0.766 119.553 118.700 0.145 0.000 2.244 149 N HA -0.091 4.657 4.740 0.013 0.000 0.183 149 N C 1.466 177.056 175.510 0.132 0.000 1.016 149 N CA 0.887 54.014 53.050 0.128 0.000 0.866 149 N CB -0.077 38.457 38.487 0.077 0.000 0.980 149 N HN 0.282 nan 8.380 nan 0.000 0.430 150 D N 0.536 121.018 120.400 0.136 0.000 2.092 150 D HA -0.177 4.471 4.640 0.013 0.000 0.193 150 D C 1.606 178.000 176.300 0.156 0.000 0.994 150 D CA 1.298 55.377 54.000 0.131 0.000 0.828 150 D CB -0.483 40.376 40.800 0.098 0.000 0.963 150 D HN 0.344 nan 8.370 nan 0.000 0.450 151 Y N 0.881 121.318 120.300 0.229 0.000 2.145 151 Y HA -0.115 4.444 4.550 0.014 0.000 0.286 151 Y C 2.554 178.514 175.900 0.100 0.000 1.145 151 Y CA 0.771 59.018 58.100 0.245 0.000 1.148 151 Y CB -0.344 38.316 38.460 0.332 0.000 0.981 151 Y HN -0.058 nan 8.280 nan 0.000 0.507 152 L N -0.582 120.817 121.223 0.294 0.000 2.042 152 L HA -0.274 4.074 4.340 0.013 0.000 0.210 152 L C 2.476 179.352 176.870 0.009 0.000 1.076 152 L CA 1.420 56.338 54.840 0.131 0.000 0.749 152 L CB -0.517 41.617 42.059 0.125 0.000 0.893 152 L HN 0.176 nan 8.230 nan 0.000 0.432 153 R N -0.472 120.026 120.500 -0.003 0.000 2.081 153 R HA -0.214 4.133 4.340 0.013 0.000 0.235 153 R C 2.326 178.518 176.300 -0.180 0.000 1.131 153 R CA 1.446 57.509 56.100 -0.061 0.000 0.960 153 R CB -0.248 30.032 30.300 -0.033 0.000 0.856 153 R HN 0.259 nan 8.270 nan 0.000 0.436 154 Q N 0.940 120.533 119.800 -0.345 0.000 2.119 154 Q HA -0.061 4.286 4.340 0.013 0.000 0.201 154 Q C 1.842 177.405 176.000 -0.728 0.000 0.972 154 Q CA 1.393 56.767 55.803 -0.716 0.000 0.847 154 Q CB -0.053 27.861 28.738 -1.374 0.000 0.903 154 Q HN 0.323 nan 8.270 nan 0.000 0.433 155 I N 0.146 120.454 120.570 -0.438 0.000 2.226 155 I HA -0.250 3.928 4.170 0.013 0.000 0.245 155 I C 2.285 178.362 176.117 -0.067 0.000 1.100 155 I CA 1.522 62.667 61.300 -0.258 0.000 1.374 155 I CB -0.260 37.681 38.000 -0.099 0.000 1.057 155 I HN 0.330 nan 8.210 nan 0.000 0.413 156 E N 1.461 121.630 120.200 -0.052 0.000 2.110 156 E HA -0.282 4.076 4.350 0.013 0.000 0.193 156 E C 2.183 178.839 176.600 0.093 0.000 0.988 156 E CA 1.392 57.821 56.400 0.048 0.000 0.804 156 E CB -0.007 29.705 29.700 0.021 0.000 0.745 156 E HN 0.268 nan 8.360 nan 0.000 0.458 157 K N -0.567 119.846 120.400 0.021 0.000 2.009 157 K HA -0.176 4.151 4.320 0.013 0.000 0.210 157 K C 1.834 178.587 176.600 0.255 0.000 1.049 157 K CA 1.704 58.040 56.287 0.081 0.000 0.929 157 K CB -0.229 32.280 32.500 0.015 0.000 0.714 157 K HN 0.129 nan 8.250 nan 0.000 0.440 158 F N 0.138 120.123 119.950 0.059 0.000 2.126 158 F HA -0.194 4.340 4.527 0.012 0.000 0.299 158 F C 2.365 178.231 175.800 0.109 0.000 1.096 158 F CA 0.798 58.901 58.000 0.172 0.000 1.255 158 F CB -1.328 37.810 39.000 0.229 0.000 0.997 158 F HN 0.156 nan 8.300 nan 0.000 0.479 159 Y N 0.921 121.329 120.300 0.180 0.000 2.207 159 Y HA -0.120 4.438 4.550 0.013 0.000 0.287 159 Y C 2.515 178.403 175.900 -0.020 0.000 1.156 159 Y CA 1.395 59.532 58.100 0.061 0.000 1.182 159 Y CB -0.956 37.520 38.460 0.026 0.000 0.979 159 Y HN 0.011 nan 8.280 nan 0.000 0.521 160 G N -0.261 108.486 108.800 -0.087 0.000 2.509 160 G HA2 -0.161 3.807 3.960 0.013 0.000 0.218 160 G HA3 -0.161 3.807 3.960 0.013 0.000 0.218 160 G C 1.590 176.337 174.900 -0.255 0.000 1.124 160 G CA 0.436 45.420 45.100 -0.193 0.000 0.776 160 G HN 0.227 nan 8.290 nan 0.000 0.547 161 K N 0.390 120.594 120.400 -0.327 0.000 2.400 161 K HA 0.087 4.415 4.320 0.013 0.000 0.194 161 K C 0.735 176.970 176.600 -0.608 0.000 1.033 161 K CA 0.138 56.095 56.287 -0.550 0.000 1.021 161 K CB 0.196 32.113 32.500 -0.971 0.000 0.808 161 K HN 0.342 nan 8.250 nan 0.000 0.505 162 K N 0.515 120.632 120.400 -0.473 0.000 3.167 162 K HA -0.176 4.152 4.320 0.013 0.000 0.272 162 K C -0.704 175.762 176.600 -0.222 0.000 1.137 162 K CA 0.325 56.419 56.287 -0.322 0.000 0.800 162 K CB -2.153 30.191 32.500 -0.259 0.000 1.253 162 K HN 0.051 nan 8.250 nan 0.000 0.497 163 Y N 0.135 120.388 120.300 -0.078 0.000 2.511 163 Y HA 0.102 4.659 4.550 0.012 0.000 0.347 163 Y C 2.149 178.016 175.900 -0.054 0.000 1.257 163 Y CA 0.739 58.795 58.100 -0.073 0.000 1.469 163 Y CB 0.217 38.618 38.460 -0.098 0.000 1.353 163 Y HN 0.207 nan 8.280 nan 0.000 0.617 164 G N -0.135 108.740 108.800 0.125 0.000 2.559 164 G HA2 0.338 4.306 3.960 0.013 0.000 0.216 164 G HA3 0.338 4.306 3.960 0.013 0.000 0.216 164 G C 0.451 175.315 174.900 -0.060 0.000 1.126 164 G CA 0.774 45.883 45.100 0.015 0.000 0.778 164 G HN 1.019 nan 8.290 nan 0.000 0.543 165 G N -1.237 107.563 108.800 -0.000 0.000 2.451 165 G HA2 0.480 4.448 3.960 0.013 0.000 0.292 165 G HA3 0.480 4.448 3.960 0.013 0.000 0.292 165 G C -1.926 172.994 174.900 0.034 0.000 1.427 165 G CA -0.910 44.131 45.100 -0.099 0.000 0.792 165 G HN 0.141 nan 8.290 nan 0.000 0.498 166 I N 0.257 120.815 120.570 -0.020 0.000 2.569 166 I HA 0.437 4.614 4.170 0.013 0.000 0.290 166 I C -0.405 175.708 176.117 -0.007 0.000 1.088 166 I CA -0.758 60.601 61.300 0.098 0.000 1.047 166 I CB 2.620 40.725 38.000 0.174 0.000 1.237 166 I HN 0.413 nan 8.210 nan 0.000 0.421 167 K N 7.379 127.844 120.400 0.110 0.000 2.235 167 K HA 0.714 5.041 4.320 0.013 0.000 0.266 167 K C -0.971 175.728 176.600 0.165 0.000 0.980 167 K CA -0.488 55.821 56.287 0.037 0.000 0.849 167 K CB 1.402 33.980 32.500 0.130 0.000 1.098 167 K HN 0.636 nan 8.250 nan 0.000 0.445 168 I N -0.081 120.542 120.570 0.088 0.000 3.067 168 I HA 0.459 4.637 4.170 0.013 0.000 0.312 168 I C -1.361 174.838 176.117 0.137 0.000 1.073 168 I CA -1.226 60.229 61.300 0.259 0.000 1.016 168 I CB 1.668 39.791 38.000 0.204 0.000 1.227 168 I HN 0.541 nan 8.210 nan 0.000 0.456 169 Y N 1.903 122.324 120.300 0.202 0.000 2.686 169 Y HA 0.420 4.978 4.550 0.013 0.000 0.331 169 Y C -1.916 174.003 175.900 0.033 0.000 0.996 169 Y CA -1.386 56.780 58.100 0.110 0.000 1.293 169 Y CB 1.199 39.747 38.460 0.147 0.000 1.092 169 Y HN 0.454 nan 8.280 nan 0.000 0.524 170 P HA 0.040 nan 4.420 nan 0.000 0.261 170 P C -0.013 177.201 177.300 -0.143 0.000 1.268 170 P CA 0.365 63.550 63.100 0.141 0.000 0.833 170 P CB 0.475 32.316 31.700 0.236 0.000 1.231 171 M N 0.971 120.432 119.600 -0.232 0.000 2.264 171 M HA 0.239 4.727 4.480 0.013 0.000 0.340 171 M C 0.525 176.728 176.300 -0.163 0.000 1.420 171 M CA 0.201 55.334 55.300 -0.278 0.000 1.254 171 M CB -0.237 32.205 32.600 -0.264 0.000 1.575 171 M HN -0.080 nan 8.290 nan 0.000 0.452 172 L N 1.072 122.209 121.223 -0.143 0.000 2.664 172 L HA 0.419 4.767 4.340 0.013 0.000 0.253 172 L C 1.206 178.032 176.870 -0.075 0.000 1.293 172 L CA -0.923 53.842 54.840 -0.126 0.000 1.280 172 L CB 0.352 42.316 42.059 -0.159 0.000 1.993 172 L HN 0.377 nan 8.230 nan 0.000 0.577 173 D N -0.301 120.064 120.400 -0.059 0.000 2.219 173 D HA -0.034 4.613 4.640 0.013 0.000 0.205 173 D C 0.501 176.793 176.300 -0.013 0.000 0.970 173 D CA 0.845 54.825 54.000 -0.033 0.000 0.851 173 D CB 0.245 41.027 40.800 -0.029 0.000 0.943 173 D HN 0.441 nan 8.370 nan 0.000 0.488 174 S N -1.428 114.271 115.700 -0.001 0.000 2.607 174 S HA 0.272 4.750 4.470 0.013 0.000 0.273 174 S C 0.515 175.146 174.600 0.052 0.000 1.148 174 S CA -0.867 57.347 58.200 0.024 0.000 0.833 174 S CB 1.522 64.737 63.200 0.025 0.000 1.130 174 S HN -0.082 nan 8.310 nan 0.000 0.470 175 L N 2.426 123.695 121.223 0.077 0.000 1.989 175 L HA -0.054 4.294 4.340 0.013 0.000 0.211 175 L C 2.655 179.600 176.870 0.125 0.000 1.071 175 L CA 3.096 58.015 54.840 0.131 0.000 0.749 175 L CB -1.246 40.884 42.059 0.118 0.000 0.890 175 L HN 1.012 nan 8.230 nan 0.000 0.431 176 S N -0.870 114.880 115.700 0.084 0.000 2.382 176 S HA -0.188 4.290 4.470 0.013 0.000 0.228 176 S C 2.085 176.729 174.600 0.073 0.000 1.027 176 S CA 1.587 59.830 58.200 0.073 0.000 0.991 176 S CB -1.100 62.133 63.200 0.055 0.000 0.823 176 S HN 0.514 nan 8.310 nan 0.000 0.469 177 I N 1.893 122.501 120.570 0.063 0.000 2.252 177 I HA -0.150 4.028 4.170 0.013 0.000 0.245 177 I C 2.746 178.917 176.117 0.091 0.000 1.102 177 I CA 1.267 62.600 61.300 0.056 0.000 1.385 177 I CB -0.511 37.501 38.000 0.019 0.000 1.064 177 I HN 0.297 nan 8.210 nan 0.000 0.414 178 S N 0.788 116.554 115.700 0.111 0.000 2.356 178 S HA -0.109 4.368 4.470 0.013 0.000 0.223 178 S C 2.007 176.777 174.600 0.284 0.000 1.032 178 S CA 1.124 59.438 58.200 0.189 0.000 1.005 178 S CB -0.181 63.125 63.200 0.178 0.000 0.867 178 S HN 0.275 nan 8.310 nan 0.000 0.449 179 I N 1.740 122.434 120.570 0.206 0.000 2.394 179 I HA -0.127 4.051 4.170 0.013 0.000 0.251 179 I C 2.612 178.668 176.117 -0.101 0.000 1.136 179 I CA 1.160 62.467 61.300 0.012 0.000 1.425 179 I CB -1.237 36.763 38.000 0.001 0.000 1.079 179 I HN 0.429 nan 8.210 nan 0.000 0.425 180 Q N 0.310 120.118 119.800 0.014 0.000 2.124 180 Q HA -0.253 4.095 4.340 0.013 0.000 0.202 180 Q C 2.333 178.343 176.000 0.016 0.000 0.977 180 Q CA 1.571 57.378 55.803 0.006 0.000 0.850 180 Q CB -0.182 28.588 28.738 0.053 0.000 0.901 180 Q HN 0.379 nan 8.270 nan 0.000 0.429 181 F N 0.430 120.331 119.950 -0.082 0.000 2.102 181 F HA -0.211 4.323 4.527 0.013 0.000 0.298 181 F C 1.949 177.666 175.800 -0.138 0.000 1.105 181 F CA 1.332 59.283 58.000 -0.081 0.000 1.239 181 F CB -0.571 38.394 39.000 -0.059 0.000 0.991 181 F HN -0.116 nan 8.300 nan 0.000 0.474 182 V N 0.562 120.301 119.914 -0.292 0.000 2.287 182 V HA -0.344 3.783 4.120 0.013 0.000 0.248 182 V C 2.413 178.134 176.094 -0.622 0.000 1.053 182 V CA 2.310 64.302 62.300 -0.513 0.000 1.027 182 V CB -0.903 30.621 31.823 -0.499 0.000 0.646 182 V HN 0.454 nan 8.190 nan 0.000 0.447 183 E N 0.137 119.933 120.200 -0.672 0.000 2.058 183 E HA -0.253 4.104 4.350 0.013 0.000 0.194 183 E C 2.269 178.758 176.600 -0.185 0.000 0.997 183 E CA 1.344 57.510 56.400 -0.390 0.000 0.801 183 E CB -0.043 29.576 29.700 -0.136 0.000 0.746 183 E HN 0.410 nan 8.360 nan 0.000 0.450 184 K N 0.198 120.490 120.400 -0.180 0.000 2.097 184 K HA -0.104 4.223 4.320 0.013 0.000 0.206 184 K C 2.216 178.694 176.600 -0.203 0.000 1.049 184 K CA 1.028 57.234 56.287 -0.133 0.000 0.933 184 K CB -0.420 32.043 32.500 -0.062 0.000 0.717 184 K HN 0.158 nan 8.250 nan 0.000 0.442 185 V N 1.693 121.396 119.914 -0.352 0.000 2.343 185 V HA -0.193 3.935 4.120 0.013 0.000 0.247 185 V C 2.444 178.385 176.094 -0.254 0.000 1.051 185 V CA 1.447 63.538 62.300 -0.349 0.000 1.036 185 V CB -0.385 31.136 31.823 -0.503 0.000 0.654 185 V HN 0.231 nan 8.190 nan 0.000 0.451 186 R N 0.085 120.458 120.500 -0.212 0.000 2.152 186 R HA -0.142 4.205 4.340 0.013 0.000 0.232 186 R C 2.156 178.384 176.300 -0.120 0.000 1.117 186 R CA 1.153 57.177 56.100 -0.126 0.000 0.981 186 R CB -0.457 29.845 30.300 0.003 0.000 0.870 186 R HN 0.647 nan 8.270 nan 0.000 0.451 187 E N 0.007 120.142 120.200 -0.109 0.000 2.153 187 E HA -0.140 4.218 4.350 0.013 0.000 0.194 187 E C 1.943 178.464 176.600 -0.130 0.000 0.988 187 E CA 0.963 57.311 56.400 -0.087 0.000 0.811 187 E CB -0.043 29.620 29.700 -0.061 0.000 0.746 187 E HN 0.311 nan 8.360 nan 0.000 0.466 188 I N 0.191 120.646 120.570 -0.191 0.000 2.270 188 I HA -0.169 4.009 4.170 0.013 0.000 0.239 188 I C 2.384 178.157 176.117 -0.574 0.000 1.080 188 I CA 0.703 61.842 61.300 -0.268 0.000 1.383 188 I CB -0.047 37.819 38.000 -0.223 0.000 1.097 188 I HN 0.040 nan 8.210 nan 0.000 0.420 189 V N -1.090 118.449 119.914 -0.626 0.000 3.406 189 V HA 0.437 4.565 4.120 0.013 0.000 0.263 189 V C 1.049 176.827 176.094 -0.526 0.000 1.172 189 V CA 0.236 61.941 62.300 -0.992 0.000 1.140 189 V CB -1.319 30.185 31.823 -0.530 0.000 0.784 189 V HN 0.552 nan 8.190 nan 0.000 0.467 190 G N 0.842 109.473 108.800 -0.283 0.000 2.828 190 G HA2 -0.220 3.748 3.960 0.013 0.000 0.463 190 G HA3 -0.220 3.748 3.960 0.013 0.000 0.463 190 G C -0.177 174.680 174.900 -0.071 0.000 1.394 190 G CA 0.145 45.174 45.100 -0.118 0.000 0.862 190 G HN 0.346 nan 8.290 nan 0.000 0.540 191 D N -0.160 120.223 120.400 -0.028 0.000 2.349 191 D HA 0.029 4.677 4.640 0.013 0.000 0.215 191 D C 1.930 178.229 176.300 -0.002 0.000 1.016 191 D CA 0.951 54.944 54.000 -0.012 0.000 0.870 191 D CB 0.320 41.114 40.800 -0.009 0.000 0.917 191 D HN 0.618 nan 8.370 nan 0.000 0.524 192 E N 0.410 120.613 120.200 0.006 0.000 2.086 192 E HA -0.085 4.273 4.350 0.013 0.000 0.190 192 E C 0.712 177.320 176.600 0.013 0.000 0.975 192 E CA -0.165 56.245 56.400 0.018 0.000 0.813 192 E CB 0.189 29.907 29.700 0.031 0.000 0.768 192 E HN 0.072 nan 8.360 nan 0.000 0.457 193 L N 2.971 124.203 121.223 0.015 0.000 2.455 193 L HA 0.146 4.494 4.340 0.013 0.000 0.272 193 L C -2.347 174.483 176.870 -0.067 0.000 1.174 193 L CA -1.401 53.441 54.840 0.004 0.000 0.869 193 L CB 0.565 42.663 42.059 0.066 0.000 1.130 193 L HN -0.107 nan 8.230 nan 0.000 0.474 194 P HA 0.000 nan 4.420 nan 0.000 0.258 194 P C -1.233 175.900 177.300 -0.278 0.000 1.172 194 P CA 0.156 63.054 63.100 -0.337 0.000 0.762 194 P CB 0.359 31.537 31.700 -0.870 0.000 0.764 195 L N 5.661 126.774 121.223 -0.183 0.000 2.316 195 L HA 0.484 4.831 4.340 0.013 0.000 0.280 195 L C -0.765 175.958 176.870 -0.246 0.000 1.006 195 L CA -0.564 54.164 54.840 -0.186 0.000 0.836 195 L CB 1.022 43.013 42.059 -0.113 0.000 1.221 195 L HN 0.204 nan 8.230 nan 0.000 0.418 196 M N 5.603 124.951 119.600 -0.420 0.000 2.318 196 M HA 0.527 5.015 4.480 0.013 0.000 0.347 196 M C -0.874 175.264 176.300 -0.269 0.000 1.175 196 M CA 0.069 55.004 55.300 -0.608 0.000 1.075 196 M CB 1.547 33.384 32.600 -1.272 0.000 1.614 196 M HN 0.355 nan 8.290 nan 0.000 0.456 197 L N 1.755 122.910 121.223 -0.113 0.000 2.325 197 L HA 0.471 4.819 4.340 0.013 0.000 0.281 197 L C -0.722 176.138 176.870 -0.017 0.000 1.004 197 L CA -0.710 54.117 54.840 -0.021 0.000 0.823 197 L CB 1.587 43.705 42.059 0.098 0.000 1.236 197 L HN 0.552 nan 8.230 nan 0.000 0.415 198 D N 3.826 124.091 120.400 -0.226 0.000 2.427 198 D HA 0.263 4.911 4.640 0.013 0.000 0.226 198 D C 0.718 176.861 176.300 -0.261 0.000 1.076 198 D CA -0.312 53.490 54.000 -0.330 0.000 0.849 198 D CB 1.603 41.901 40.800 -0.837 0.000 1.052 198 D HN 0.440 nan 8.370 nan 0.000 0.515 199 L N 2.898 124.055 121.223 -0.109 0.000 2.418 199 L HA 0.132 4.480 4.340 0.013 0.000 0.218 199 L C 1.418 178.272 176.870 -0.026 0.000 1.125 199 L CA 0.396 55.174 54.840 -0.104 0.000 0.835 199 L CB -0.434 41.565 42.059 -0.099 0.000 0.953 199 L HN 0.597 nan 8.230 nan 0.000 0.454 200 A N -0.135 122.695 122.820 0.016 0.000 2.791 200 A HA -0.169 4.159 4.320 0.013 0.000 0.292 200 A C 0.825 178.439 177.584 0.049 0.000 1.487 200 A CA 0.459 52.543 52.037 0.080 0.000 0.760 200 A CB -2.190 16.929 19.000 0.200 0.000 1.031 200 A HN 0.335 nan 8.150 nan 0.000 0.503 201 V N -3.238 116.690 119.914 0.023 0.000 5.998 201 V HA -0.194 3.934 4.120 0.013 0.000 0.253 201 V C -1.483 174.620 176.094 0.015 0.000 0.630 201 V CA 0.727 63.038 62.300 0.019 0.000 0.750 201 V CB -1.882 29.955 31.823 0.024 0.000 0.744 201 V HN 0.846 nan 8.190 nan 0.000 0.481 202 P HA 0.180 nan 4.420 nan 0.000 0.268 202 P C 1.107 178.411 177.300 0.007 0.000 1.205 202 P CA 0.140 63.235 63.100 -0.009 0.000 0.771 202 P CB 0.639 32.318 31.700 -0.034 0.000 0.858 203 E N 0.502 120.708 120.200 0.009 0.000 2.204 203 E HA -0.117 4.241 4.350 0.013 0.000 0.194 203 E C 0.330 176.940 176.600 0.017 0.000 0.989 203 E CA 0.850 57.258 56.400 0.015 0.000 0.824 203 E CB 0.112 29.821 29.700 0.015 0.000 0.756 203 E HN 0.504 nan 8.360 nan 0.000 0.477 204 D N 0.702 121.111 120.400 0.016 0.000 2.427 204 D HA 0.023 4.671 4.640 0.013 0.000 0.226 204 D C 0.647 176.966 176.300 0.031 0.000 1.076 204 D CA -0.236 53.778 54.000 0.023 0.000 0.849 204 D CB 1.637 42.450 40.800 0.022 0.000 1.052 204 D HN -0.039 nan 8.370 nan 0.000 0.515 205 L N 4.550 125.796 121.223 0.038 0.000 2.131 205 L HA -0.117 4.231 4.340 0.013 0.000 0.210 205 L C 1.396 178.306 176.870 0.067 0.000 1.092 205 L CA 1.810 56.681 54.840 0.052 0.000 0.759 205 L CB -0.121 41.971 42.059 0.054 0.000 0.903 205 L HN 0.359 nan 8.230 nan 0.000 0.435 206 D N -0.887 119.550 120.400 0.062 0.000 2.144 206 D HA -0.184 4.463 4.640 0.013 0.000 0.200 206 D C 2.122 178.469 176.300 0.078 0.000 0.978 206 D CA 1.126 55.169 54.000 0.072 0.000 0.833 206 D CB 0.018 40.853 40.800 0.058 0.000 0.961 206 D HN 0.550 nan 8.370 nan 0.000 0.470 207 Q N 0.005 119.843 119.800 0.063 0.000 2.084 207 Q HA -0.092 4.256 4.340 0.013 0.000 0.202 207 Q C 2.120 178.173 176.000 0.088 0.000 0.978 207 Q CA 1.325 57.168 55.803 0.067 0.000 0.844 207 Q CB -0.057 28.704 28.738 0.038 0.000 0.898 207 Q HN 0.202 nan 8.270 nan 0.000 0.426 208 T N 0.992 115.585 114.554 0.065 0.000 2.746 208 T HA -0.133 4.224 4.350 0.013 0.000 0.267 208 T C 1.613 176.362 174.700 0.082 0.000 1.039 208 T CA 1.183 63.323 62.100 0.066 0.000 1.142 208 T CB -0.065 68.826 68.868 0.037 0.000 0.866 208 T HN 0.206 nan 8.240 nan 0.000 0.444 209 K N 0.911 121.375 120.400 0.106 0.000 2.057 209 K HA -0.030 4.298 4.320 0.013 0.000 0.207 209 K C 2.787 179.475 176.600 0.146 0.000 1.049 209 K CA 1.349 57.738 56.287 0.169 0.000 0.931 209 K CB -0.145 32.501 32.500 0.243 0.000 0.714 209 K HN 0.158 nan 8.250 nan 0.000 0.440 210 S N 0.879 116.660 115.700 0.135 0.000 2.356 210 S HA -0.159 4.319 4.470 0.013 0.000 0.223 210 S C 1.633 176.295 174.600 0.103 0.000 1.032 210 S CA 1.203 59.475 58.200 0.120 0.000 1.005 210 S CB -0.366 62.901 63.200 0.113 0.000 0.867 210 S HN 0.288 nan 8.310 nan 0.000 0.449 211 F N 2.387 122.326 119.950 -0.019 0.000 2.095 211 F HA -0.094 4.440 4.527 0.013 0.000 0.298 211 F C 1.829 177.576 175.800 -0.088 0.000 1.104 211 F CA 1.343 59.321 58.000 -0.037 0.000 1.232 211 F CB -0.391 38.582 39.000 -0.044 0.000 0.987 211 F HN 0.088 nan 8.300 nan 0.000 0.475 212 L N -0.063 121.055 121.223 -0.176 0.000 2.141 212 L HA -0.200 4.148 4.340 0.013 0.000 0.209 212 L C 2.409 179.069 176.870 -0.351 0.000 1.094 212 L CA 1.291 55.835 54.840 -0.493 0.000 0.763 212 L CB -0.686 40.707 42.059 -1.110 0.000 0.908 212 L HN 0.093 nan 8.230 nan 0.000 0.437 213 K N -0.235 120.112 120.400 -0.088 0.000 2.097 213 K HA -0.155 4.173 4.320 0.013 0.000 0.206 213 K C 1.922 178.522 176.600 -0.000 0.000 1.049 213 K CA 1.053 57.412 56.287 0.120 0.000 0.933 213 K CB 0.059 32.668 32.500 0.182 0.000 0.717 213 K HN 0.223 nan 8.250 nan 0.000 0.442 214 E N 0.104 120.250 120.200 -0.090 0.000 2.318 214 E HA -0.049 4.309 4.350 0.013 0.000 0.193 214 E C 1.750 178.300 176.600 -0.083 0.000 0.998 214 E CA 0.411 56.767 56.400 -0.073 0.000 0.859 214 E CB 0.269 29.937 29.700 -0.054 0.000 0.812 214 E HN 0.012 nan 8.360 nan 0.000 0.492 215 V N 1.626 121.378 119.914 -0.270 0.000 3.506 215 V HA -0.100 4.027 4.120 0.013 0.000 0.263 215 V C 2.173 178.277 176.094 0.017 0.000 1.203 215 V CA 1.391 63.585 62.300 -0.176 0.000 1.133 215 V CB -0.256 31.150 31.823 -0.695 0.000 0.802 215 V HN 0.264 nan 8.190 nan 0.000 0.459 216 S N -0.714 114.955 115.700 -0.050 0.000 2.419 216 S HA -0.163 4.315 4.470 0.013 0.000 0.233 216 S C 1.922 176.486 174.600 -0.061 0.000 1.016 216 S CA 1.686 59.871 58.200 -0.025 0.000 0.974 216 S CB -0.452 62.755 63.200 0.013 0.000 0.786 216 S HN 0.533 nan 8.310 nan 0.000 0.492 217 S N 0.992 116.594 115.700 -0.162 0.000 2.474 217 S HA 0.167 4.645 4.470 0.013 0.000 0.235 217 S C 0.721 175.047 174.600 -0.458 0.000 0.997 217 S CA 0.738 58.728 58.200 -0.351 0.000 0.949 217 S CB -0.459 62.432 63.200 -0.515 0.000 0.766 217 S HN 0.669 nan 8.310 nan 0.000 0.517 218 F N 1.374 121.273 119.950 -0.084 0.000 2.765 218 F HA 0.313 4.848 4.527 0.013 0.000 0.302 218 F C 0.944 176.704 175.800 -0.068 0.000 1.111 218 F CA -0.526 57.426 58.000 -0.081 0.000 1.359 218 F CB -0.678 38.262 39.000 -0.099 0.000 1.097 218 F HN 0.026 nan 8.300 nan 0.000 0.577 219 N N 1.035 119.765 118.700 0.050 0.000 2.696 219 N HA -0.148 4.600 4.740 0.013 0.000 0.256 219 N C -2.634 172.902 175.510 0.042 0.000 1.031 219 N CA -0.043 53.022 53.050 0.025 0.000 0.730 219 N CB -0.616 37.875 38.487 0.006 0.000 0.894 219 N HN 0.069 nan 8.380 nan 0.000 0.544 220 P HA -0.030 nan 4.420 nan 0.000 0.269 220 P C 0.608 177.932 177.300 0.040 0.000 1.209 220 P CA -0.135 62.986 63.100 0.035 0.000 0.776 220 P CB 0.472 32.197 31.700 0.041 0.000 0.876 221 Y N 2.875 123.096 120.300 -0.132 0.000 2.242 221 Y HA -0.012 4.546 4.550 0.013 0.000 0.291 221 Y C 0.553 176.461 175.900 0.014 0.000 1.137 221 Y CA 1.537 59.552 58.100 -0.141 0.000 1.181 221 Y CB 0.127 38.390 38.460 -0.328 0.000 0.989 221 Y HN 0.573 nan 8.280 nan 0.000 0.527 222 W N -1.022 120.287 121.300 0.016 0.000 3.066 222 W HA 0.567 5.235 4.660 0.012 0.000 0.330 222 W C -2.437 174.073 176.519 -0.016 0.000 1.253 222 W CA -2.113 55.203 57.345 -0.049 0.000 1.187 222 W CB 0.072 29.500 29.460 -0.053 0.000 1.434 222 W HN -0.380 nan 8.180 nan 0.000 0.572 223 I N 2.562 123.359 120.570 0.379 0.000 2.411 223 I HA 0.275 4.452 4.170 0.013 0.000 0.284 223 I C -0.456 175.778 176.117 0.195 0.000 1.012 223 I CA -0.985 60.460 61.300 0.241 0.000 1.119 223 I CB 1.123 39.199 38.000 0.126 0.000 1.261 223 I HN 0.694 nan 8.210 nan 0.000 0.448 224 E N 6.505 126.826 120.200 0.201 0.000 2.166 224 E HA 0.265 4.623 4.350 0.013 0.000 0.275 224 E C -0.471 176.155 176.600 0.043 0.000 0.941 224 E CA -0.259 56.196 56.400 0.093 0.000 0.784 224 E CB 0.914 30.718 29.700 0.174 0.000 1.115 224 E HN 0.494 nan 8.360 nan 0.000 0.399 225 E N 3.105 123.319 120.200 0.024 0.000 2.210 225 E HA -0.162 4.196 4.350 0.013 0.000 0.201 225 E C -1.888 174.724 176.600 0.020 0.000 1.339 225 E CA 0.204 56.616 56.400 0.021 0.000 0.699 225 E CB -0.503 29.208 29.700 0.018 0.000 1.126 225 E HN 0.562 nan 8.360 nan 0.000 0.355 226 P HA -0.078 nan 4.420 nan 0.000 0.225 226 P C 0.742 178.058 177.300 0.027 0.000 1.156 226 P CA 1.212 64.326 63.100 0.024 0.000 0.787 226 P CB 0.186 31.907 31.700 0.035 0.000 0.802 227 V N -4.708 115.224 119.914 0.031 0.000 3.182 227 V HA 0.495 4.622 4.120 0.013 0.000 0.308 227 V C -0.644 175.464 176.094 0.022 0.000 1.240 227 V CA -1.396 60.922 62.300 0.030 0.000 1.063 227 V CB 1.606 33.453 31.823 0.040 0.000 1.076 227 V HN -0.205 nan 8.190 nan 0.000 0.446 228 D N 0.767 121.177 120.400 0.018 0.000 2.443 228 D HA 0.144 4.792 4.640 0.013 0.000 0.239 228 D C 1.356 177.658 176.300 0.003 0.000 1.136 228 D CA 1.001 55.004 54.000 0.007 0.000 0.879 228 D CB 1.898 42.700 40.800 0.004 0.000 1.195 228 D HN 0.989 nan 8.370 nan 0.000 0.443 229 G N 3.119 111.909 108.800 -0.017 0.000 2.498 229 G HA2 -0.219 3.749 3.960 0.013 0.000 0.219 229 G HA3 -0.219 3.749 3.960 0.013 0.000 0.219 229 G C 1.171 176.092 174.900 0.035 0.000 1.119 229 G CA 0.346 45.437 45.100 -0.014 0.000 0.766 229 G HN 0.628 nan 8.290 nan 0.000 0.552 230 E N -0.368 119.831 120.200 -0.002 0.000 2.479 230 E HA 0.010 4.367 4.350 0.013 0.000 0.193 230 E C 0.544 177.165 176.600 0.035 0.000 1.049 230 E CA -0.341 56.081 56.400 0.037 0.000 0.870 230 E CB 0.074 29.759 29.700 -0.024 0.000 0.944 230 E HN 0.453 nan 8.360 nan 0.000 0.492 231 N N 1.814 120.529 118.700 0.025 0.000 3.124 231 N HA 0.020 4.768 4.740 0.013 0.000 0.284 231 N C 1.108 176.631 175.510 0.021 0.000 1.209 231 N CA -0.341 52.722 53.050 0.021 0.000 1.149 231 N CB 0.186 38.686 38.487 0.022 0.000 1.434 231 N HN -0.003 nan 8.380 nan 0.000 0.529 232 I N 0.190 120.767 120.570 0.012 0.000 2.179 232 I HA -0.227 3.950 4.170 0.013 0.000 0.242 232 I C 2.072 178.193 176.117 0.007 0.000 1.088 232 I CA 1.107 62.404 61.300 -0.005 0.000 1.357 232 I CB -1.244 36.737 38.000 -0.031 0.000 1.051 232 I HN 0.402 nan 8.210 nan 0.000 0.409 233 S N 1.056 116.762 115.700 0.010 0.000 2.370 233 S HA -0.095 4.383 4.470 0.013 0.000 0.226 233 S C 2.132 176.748 174.600 0.026 0.000 1.033 233 S CA 1.151 59.360 58.200 0.015 0.000 1.011 233 S CB -0.342 62.866 63.200 0.013 0.000 0.852 233 S HN 0.379 nan 8.310 nan 0.000 0.457 234 L N 0.721 121.964 121.223 0.032 0.000 2.217 234 L HA -0.001 4.347 4.340 0.013 0.000 0.211 234 L C 2.085 178.991 176.870 0.060 0.000 1.107 234 L CA 0.599 55.467 54.840 0.048 0.000 0.783 234 L CB -0.400 41.688 42.059 0.049 0.000 0.919 234 L HN 0.291 nan 8.230 nan 0.000 0.442 235 L N -0.801 120.452 121.223 0.049 0.000 2.017 235 L HA -0.222 4.125 4.340 0.013 0.000 0.208 235 L C 2.590 179.497 176.870 0.062 0.000 1.073 235 L CA 1.644 56.519 54.840 0.058 0.000 0.745 235 L CB -0.842 41.244 42.059 0.046 0.000 0.894 235 L HN 0.235 nan 8.230 nan 0.000 0.432 236 T N -1.146 113.435 114.554 0.045 0.000 2.684 236 T HA -0.261 4.097 4.350 0.013 0.000 0.267 236 T C 1.746 176.473 174.700 0.044 0.000 1.036 236 T CA 1.609 63.733 62.100 0.039 0.000 1.148 236 T CB -0.192 68.690 68.868 0.024 0.000 0.863 236 T HN 0.383 nan 8.240 nan 0.000 0.436 237 E N 0.437 120.664 120.200 0.045 0.000 2.038 237 E HA -0.153 4.205 4.350 0.013 0.000 0.195 237 E C 2.161 178.805 176.600 0.073 0.000 1.000 237 E CA 1.082 57.507 56.400 0.042 0.000 0.803 237 E CB -0.077 29.649 29.700 0.044 0.000 0.750 237 E HN 0.273 nan 8.360 nan 0.000 0.448 238 I N 1.537 122.191 120.570 0.140 0.000 2.163 238 I HA -0.281 3.897 4.170 0.013 0.000 0.243 238 I C 2.583 178.857 176.117 0.261 0.000 1.085 238 I CA 1.498 62.964 61.300 0.277 0.000 1.347 238 I CB -1.190 36.952 38.000 0.235 0.000 1.044 238 I HN 0.209 nan 8.210 nan 0.000 0.408 239 K N 1.243 121.733 120.400 0.150 0.000 2.032 239 K HA -0.205 4.123 4.320 0.013 0.000 0.209 239 K C 1.740 178.392 176.600 0.086 0.000 1.048 239 K CA 2.086 58.442 56.287 0.116 0.000 0.927 239 K CB -0.149 32.396 32.500 0.074 0.000 0.712 239 K HN 0.412 nan 8.250 nan 0.000 0.441 240 N N -0.989 117.739 118.700 0.047 0.000 2.409 240 N HA -0.060 4.688 4.740 0.013 0.000 0.179 240 N C 1.093 176.567 175.510 -0.059 0.000 1.032 240 N CA 1.005 54.055 53.050 -0.000 0.000 0.898 240 N CB 0.227 38.709 38.487 -0.009 0.000 0.971 240 N HN 0.183 nan 8.380 nan 0.000 0.441 241 T N 0.090 114.575 114.554 -0.116 0.000 2.894 241 T HA 0.075 4.433 4.350 0.013 0.000 0.258 241 T C 0.163 174.554 174.700 -0.515 0.000 1.043 241 T CA 0.888 62.748 62.100 -0.399 0.000 1.141 241 T CB 0.055 68.520 68.868 -0.673 0.000 0.873 241 T HN -0.007 nan 8.240 nan 0.000 0.449 242 F N 1.166 121.124 119.950 0.013 0.000 2.507 242 F HA 0.473 5.008 4.527 0.013 0.000 0.327 242 F C 1.033 176.835 175.800 0.003 0.000 1.068 242 F CA -1.328 56.677 58.000 0.010 0.000 0.965 242 F CB 0.707 39.720 39.000 0.021 0.000 1.192 242 F HN -0.261 nan 8.300 nan 0.000 0.476 243 N N 1.384 120.183 118.700 0.165 0.000 2.434 243 N HA 0.117 4.865 4.740 0.013 0.000 0.196 243 N C -0.415 175.137 175.510 0.070 0.000 1.183 243 N CA 0.345 53.443 53.050 0.080 0.000 0.849 243 N CB -0.039 38.471 38.487 0.038 0.000 0.992 243 N HN 0.521 nan 8.380 nan 0.000 0.460 244 M N 0.652 120.318 119.600 0.110 0.000 2.277 244 M HA 0.211 4.699 4.480 0.013 0.000 0.350 244 M C 0.425 176.758 176.300 0.055 0.000 1.180 244 M CA -0.581 54.759 55.300 0.066 0.000 1.103 244 M CB 1.337 33.979 32.600 0.069 0.000 1.577 244 M HN -0.319 nan 8.290 nan 0.000 0.459 245 K N 2.206 122.619 120.400 0.020 0.000 2.447 245 K HA 0.211 4.538 4.320 0.013 0.000 0.281 245 K C -0.879 175.748 176.600 0.044 0.000 1.031 245 K CA -0.039 56.254 56.287 0.009 0.000 1.019 245 K CB 0.362 32.837 32.500 -0.043 0.000 0.918 245 K HN 0.428 nan 8.250 nan 0.000 0.476 246 V N 3.999 123.924 119.914 0.018 0.000 2.427 246 V HA 0.233 4.361 4.120 0.013 0.000 0.286 246 V C 0.015 176.081 176.094 -0.047 0.000 1.034 246 V CA -0.833 61.478 62.300 0.020 0.000 0.893 246 V CB 1.830 33.685 31.823 0.052 0.000 0.982 246 V HN 0.394 nan 8.190 nan 0.000 0.452 247 V N 4.081 123.933 119.914 -0.103 0.000 2.495 247 V HA 0.755 4.883 4.120 0.013 0.000 0.298 247 V C 0.009 176.082 176.094 -0.035 0.000 1.031 247 V CA -0.221 61.966 62.300 -0.188 0.000 0.871 247 V CB 1.888 33.357 31.823 -0.590 0.000 0.988 247 V HN 0.961 nan 8.190 nan 0.000 0.432 248 T N 1.954 116.553 114.554 0.075 0.000 2.843 248 T HA 0.699 5.057 4.350 0.013 0.000 0.302 248 T C 0.431 175.231 174.700 0.167 0.000 1.232 248 T CA 0.745 62.898 62.100 0.089 0.000 1.009 248 T CB 1.749 70.660 68.868 0.073 0.000 1.254 248 T HN 1.381 nan 8.240 nan 0.000 0.504 249 G N 1.792 110.655 108.800 0.104 0.000 2.705 249 G HA2 -0.172 3.796 3.960 0.013 0.000 0.193 249 G HA3 -0.172 3.796 3.960 0.013 0.000 0.193 249 G C 0.818 175.810 174.900 0.154 0.000 1.015 249 G CA 0.988 46.233 45.100 0.243 0.000 0.743 249 G HN 0.935 nan 8.290 nan 0.000 0.476 250 E N 0.972 121.159 120.200 -0.021 0.000 2.171 250 E HA -0.106 4.252 4.350 0.013 0.000 0.197 250 E C 1.750 178.183 176.600 -0.278 0.000 0.997 250 E CA 1.410 57.646 56.400 -0.273 0.000 0.810 250 E CB -0.237 29.098 29.700 -0.610 0.000 0.738 250 E HN 0.464 nan 8.360 nan 0.000 0.467 251 K N -0.125 120.183 120.400 -0.153 0.000 2.372 251 K HA 0.150 4.478 4.320 0.013 0.000 0.200 251 K C -0.120 176.420 176.600 -0.099 0.000 1.022 251 K CA -0.069 56.154 56.287 -0.107 0.000 1.125 251 K CB 0.536 32.999 32.500 -0.061 0.000 0.855 251 K HN 0.058 nan 8.250 nan 0.000 0.524 252 Q N -0.259 119.482 119.800 -0.099 0.000 2.445 252 Q HA 0.396 4.744 4.340 0.013 0.000 0.281 252 Q C -0.799 175.262 176.000 0.102 0.000 1.101 252 Q CA -0.609 55.100 55.803 -0.157 0.000 0.833 252 Q CB 2.337 30.693 28.738 -0.638 0.000 1.416 252 Q HN 0.124 nan 8.270 nan 0.000 0.451 253 S N -1.286 114.491 115.700 0.128 0.000 2.638 253 S HA 0.931 5.409 4.470 0.013 0.000 0.274 253 S C -0.448 174.318 174.600 0.276 0.000 1.157 253 S CA -0.370 57.987 58.200 0.262 0.000 0.826 253 S CB 1.608 64.901 63.200 0.155 0.000 1.139 253 S HN 1.396 nan 8.310 nan 0.000 0.474 254 G N 0.041 109.002 108.800 0.269 0.000 2.785 254 G HA2 -0.068 3.899 3.960 0.013 0.000 0.686 254 G HA3 -0.068 3.899 3.960 0.013 0.000 0.686 254 G C 0.051 175.139 174.900 0.314 0.000 1.155 254 G CA -0.344 44.896 45.100 0.234 0.000 0.760 254 G HN 1.093 nan 8.290 nan 0.000 0.624 255 L N 1.394 122.749 121.223 0.221 0.000 2.046 255 L HA -0.115 4.232 4.340 0.013 0.000 0.208 255 L C 3.127 180.111 176.870 0.191 0.000 1.077 255 L CA 1.634 56.599 54.840 0.208 0.000 0.747 255 L CB -0.675 41.477 42.059 0.155 0.000 0.896 255 L HN 0.563 nan 8.230 nan 0.000 0.432 256 V N -0.517 119.482 119.914 0.142 0.000 2.332 256 V HA -0.346 3.782 4.120 0.013 0.000 0.248 256 V C 2.461 178.583 176.094 0.047 0.000 1.055 256 V CA 2.239 64.589 62.300 0.084 0.000 1.038 256 V CB -0.813 31.047 31.823 0.061 0.000 0.651 256 V HN 0.532 nan 8.190 nan 0.000 0.450 257 H N -0.198 118.853 119.070 -0.033 0.000 2.321 257 H HA -0.177 4.387 4.556 0.013 0.000 0.300 257 H C 1.922 177.059 175.328 -0.318 0.000 1.087 257 H CA 2.130 58.057 56.048 -0.203 0.000 1.319 257 H CB -0.321 29.241 29.762 -0.333 0.000 1.379 257 H HN 0.392 nan 8.280 nan 0.000 0.501 258 F N 0.163 119.968 119.950 -0.241 0.000 2.325 258 F HA 0.043 4.578 4.527 0.013 0.000 0.299 258 F C 2.582 178.240 175.800 -0.236 0.000 1.090 258 F CA 0.873 58.607 58.000 -0.443 0.000 1.392 258 F CB -0.113 38.637 39.000 -0.417 0.000 1.053 258 F HN 0.066 nan 8.300 nan 0.000 0.521 259 R N -0.104 120.421 120.500 0.041 0.000 2.115 259 R HA -0.161 4.187 4.340 0.013 0.000 0.230 259 R C 2.010 178.303 176.300 -0.012 0.000 1.111 259 R CA 1.302 57.434 56.100 0.053 0.000 0.976 259 R CB -0.287 30.049 30.300 0.060 0.000 0.870 259 R HN 0.153 nan 8.270 nan 0.000 0.445 260 E N 1.147 121.282 120.200 -0.109 0.000 2.106 260 E HA -0.108 4.250 4.350 0.013 0.000 0.192 260 E C 1.721 178.238 176.600 -0.139 0.000 0.984 260 E CA 1.033 57.357 56.400 -0.127 0.000 0.806 260 E CB -0.129 29.475 29.700 -0.160 0.000 0.750 260 E HN 0.244 nan 8.360 nan 0.000 0.458 261 L N 0.056 121.134 121.223 -0.242 0.000 2.046 261 L HA -0.146 4.202 4.340 0.013 0.000 0.208 261 L C 2.456 179.392 176.870 0.110 0.000 1.077 261 L CA 1.069 55.840 54.840 -0.115 0.000 0.747 261 L CB -0.395 41.527 42.059 -0.227 0.000 0.896 261 L HN 0.224 nan 8.230 nan 0.000 0.432 262 I N -0.911 119.767 120.570 0.180 0.000 2.163 262 I HA -0.274 3.904 4.170 0.013 0.000 0.240 262 I C 2.654 178.817 176.117 0.077 0.000 1.081 262 I CA 1.175 62.583 61.300 0.180 0.000 1.353 262 I CB -0.291 37.822 38.000 0.188 0.000 1.054 262 I HN 0.147 nan 8.210 nan 0.000 0.407 263 S N 0.542 116.268 115.700 0.044 0.000 2.374 263 S HA -0.152 4.326 4.470 0.013 0.000 0.227 263 S C 1.827 176.436 174.600 0.015 0.000 1.037 263 S CA 1.273 59.486 58.200 0.021 0.000 1.024 263 S CB -0.199 63.004 63.200 0.005 0.000 0.861 263 S HN 0.323 nan 8.310 nan 0.000 0.456 264 R N 1.326 121.832 120.500 0.010 0.000 2.317 264 R HA 0.237 4.585 4.340 0.013 0.000 0.208 264 R C -0.110 176.202 176.300 0.020 0.000 0.914 264 R CA -0.101 56.003 56.100 0.007 0.000 1.060 264 R CB -0.770 29.525 30.300 -0.009 0.000 1.015 264 R HN 0.365 nan 8.270 nan 0.000 0.498 265 N N 0.473 119.194 118.700 0.034 0.000 2.725 265 N HA -0.200 4.548 4.740 0.013 0.000 0.251 265 N C 0.429 175.966 175.510 0.046 0.000 1.031 265 N CA 0.891 53.963 53.050 0.037 0.000 0.720 265 N CB -0.893 37.607 38.487 0.021 0.000 0.930 265 N HN 0.356 nan 8.380 nan 0.000 0.543 266 A N -1.220 121.639 122.820 0.066 0.000 2.195 266 A HA 0.574 4.902 4.320 0.013 0.000 0.210 266 A C 0.976 178.618 177.584 0.096 0.000 1.165 266 A CA 1.394 53.470 52.037 0.065 0.000 0.806 266 A CB 0.499 19.520 19.000 0.035 0.000 0.847 266 A HN 0.736 nan 8.150 nan 0.000 0.482 267 A N -1.214 121.682 122.820 0.126 0.000 2.612 267 A HA 0.556 4.884 4.320 0.013 0.000 0.293 267 A C -0.638 176.947 177.584 0.001 0.000 1.075 267 A CA -0.202 51.902 52.037 0.112 0.000 0.680 267 A CB 0.439 19.598 19.000 0.266 0.000 1.279 267 A HN 0.001 nan 8.150 nan 0.000 0.411 268 D N -0.131 120.246 120.400 -0.039 0.000 2.338 268 D HA 0.227 4.874 4.640 0.013 0.000 0.208 268 D C -0.037 176.181 176.300 -0.137 0.000 0.997 268 D CA 1.235 55.188 54.000 -0.078 0.000 0.880 268 D CB 0.650 41.425 40.800 -0.041 0.000 0.980 268 D HN 0.481 nan 8.370 nan 0.000 0.509 269 I N 0.750 121.220 120.570 -0.165 0.000 2.569 269 I HA 0.208 4.386 4.170 0.013 0.000 0.290 269 I C -1.192 174.907 176.117 -0.030 0.000 1.088 269 I CA -0.820 60.370 61.300 -0.183 0.000 1.047 269 I CB 2.346 40.168 38.000 -0.296 0.000 1.237 269 I HN -0.338 nan 8.210 nan 0.000 0.421 270 F N 4.405 124.351 119.950 -0.007 0.000 2.421 270 F HA 0.360 4.894 4.527 0.013 0.000 0.337 270 F C 0.696 176.493 175.800 -0.004 0.000 1.105 270 F CA -1.503 56.533 58.000 0.060 0.000 1.049 270 F CB 1.140 40.203 39.000 0.105 0.000 1.139 270 F HN 0.484 nan 8.300 nan 0.000 0.479 271 N N 2.564 121.400 118.700 0.228 0.000 2.735 271 N HA 0.185 4.933 4.740 0.013 0.000 0.312 271 N C -3.248 172.338 175.510 0.127 0.000 1.843 271 N CA -1.767 51.364 53.050 0.135 0.000 0.945 271 N CB 0.219 38.763 38.487 0.095 0.000 1.299 271 N HN 0.165 nan 8.380 nan 0.000 0.489 272 P HA 0.039 nan 4.420 nan 0.000 0.269 272 P C -0.319 176.996 177.300 0.025 0.000 1.215 272 P CA 0.096 63.200 63.100 0.006 0.000 0.780 272 P CB 1.266 32.832 31.700 -0.224 0.000 0.898 273 D N 1.525 121.910 120.400 -0.025 0.000 2.389 273 D HA -0.007 4.641 4.640 0.013 0.000 0.247 273 D C 1.329 177.664 176.300 0.059 0.000 1.128 273 D CA -0.395 53.637 54.000 0.054 0.000 0.884 273 D CB 0.871 41.586 40.800 -0.142 0.000 1.194 273 D HN 0.122 nan 8.370 nan 0.000 0.441 274 I N 3.155 123.784 120.570 0.098 0.000 2.315 274 I HA -0.249 3.928 4.170 0.013 0.000 0.251 274 I C 1.639 177.812 176.117 0.092 0.000 1.125 274 I CA 1.614 62.958 61.300 0.073 0.000 1.392 274 I CB 0.038 38.080 38.000 0.069 0.000 1.065 274 I HN 0.220 nan 8.210 nan 0.000 0.424 275 S N -0.541 115.244 115.700 0.142 0.000 2.568 275 S HA 0.394 4.872 4.470 0.013 0.000 0.232 275 S C 1.328 176.049 174.600 0.201 0.000 0.975 275 S CA 0.338 58.646 58.200 0.180 0.000 0.949 275 S CB 0.497 63.835 63.200 0.230 0.000 0.829 275 S HN 0.636 nan 8.310 nan 0.000 0.479 276 G N 0.584 109.459 108.800 0.125 0.000 2.801 276 G HA2 0.079 4.046 3.960 0.013 0.000 0.213 276 G HA3 0.079 4.046 3.960 0.013 0.000 0.213 276 G C 1.049 175.992 174.900 0.071 0.000 1.052 276 G CA -0.045 45.111 45.100 0.094 0.000 0.868 276 G HN 0.389 nan 8.290 nan 0.000 0.589 277 M N 0.966 120.598 119.600 0.053 0.000 2.229 277 M HA 0.266 4.753 4.480 0.013 0.000 0.264 277 M C 1.805 178.161 176.300 0.094 0.000 1.063 277 M CA 2.287 57.615 55.300 0.048 0.000 1.114 277 M CB 0.044 32.630 32.600 -0.023 0.000 1.387 277 M HN 0.405 nan 8.290 nan 0.000 0.420 278 G N -1.988 106.876 108.800 0.107 0.000 3.006 278 G HA2 0.212 4.180 3.960 0.013 0.000 0.195 278 G HA3 0.212 4.180 3.960 0.013 0.000 0.195 278 G C 0.585 175.591 174.900 0.177 0.000 1.034 278 G CA -0.450 44.721 45.100 0.118 0.000 0.807 278 G HN 1.178 nan 8.290 nan 0.000 0.469 279 G N -1.129 107.789 108.800 0.197 0.000 2.324 279 G HA2 0.455 4.422 3.960 0.013 0.000 0.293 279 G HA3 0.455 4.422 3.960 0.013 0.000 0.293 279 G C 0.437 175.456 174.900 0.198 0.000 1.297 279 G CA -0.144 45.111 45.100 0.258 0.000 0.853 279 G HN 0.703 nan 8.290 nan 0.000 0.535 280 L N 0.308 121.650 121.223 0.198 0.000 2.240 280 L HA 0.174 4.521 4.340 0.013 0.000 0.211 280 L C 2.843 179.743 176.870 0.051 0.000 1.106 280 L CA 0.535 55.356 54.840 -0.031 0.000 0.793 280 L CB -0.382 41.357 42.059 -0.533 0.000 0.927 280 L HN 0.492 nan 8.230 nan 0.000 0.446 281 I N 0.382 121.118 120.570 0.277 0.000 2.163 281 I HA -0.315 3.863 4.170 0.013 0.000 0.243 281 I C 2.021 178.187 176.117 0.081 0.000 1.085 281 I CA 1.447 62.849 61.300 0.171 0.000 1.347 281 I CB -0.234 37.778 38.000 0.019 0.000 1.044 281 I HN 0.268 nan 8.210 nan 0.000 0.408 282 D N 0.523 121.023 120.400 0.166 0.000 2.194 282 D HA -0.043 4.605 4.640 0.013 0.000 0.204 282 D C 2.226 178.541 176.300 0.024 0.000 0.964 282 D CA 0.948 55.025 54.000 0.129 0.000 0.846 282 D CB -0.039 40.881 40.800 0.200 0.000 0.962 282 D HN 0.307 nan 8.370 nan 0.000 0.490 283 I N 0.697 121.268 120.570 0.002 0.000 2.179 283 I HA -0.229 3.949 4.170 0.013 0.000 0.242 283 I C 2.075 178.159 176.117 -0.054 0.000 1.088 283 I CA 0.625 61.890 61.300 -0.057 0.000 1.357 283 I CB 0.006 37.971 38.000 -0.060 0.000 1.051 283 I HN 0.002 nan 8.210 nan 0.000 0.409 284 I N 0.439 120.979 120.570 -0.050 0.000 2.252 284 I HA -0.231 3.947 4.170 0.013 0.000 0.245 284 I C 2.544 178.647 176.117 -0.024 0.000 1.102 284 I CA 1.402 62.672 61.300 -0.051 0.000 1.385 284 I CB -1.178 36.783 38.000 -0.065 0.000 1.064 284 I HN 0.272 nan 8.210 nan 0.000 0.414 285 E N 1.597 121.793 120.200 -0.007 0.000 2.051 285 E HA -0.225 4.132 4.350 0.013 0.000 0.192 285 E C 2.079 178.689 176.600 0.017 0.000 0.991 285 E CA 1.327 57.731 56.400 0.007 0.000 0.799 285 E CB -0.417 29.294 29.700 0.019 0.000 0.748 285 E HN 0.301 nan 8.360 nan 0.000 0.449 286 I N 0.137 120.714 120.570 0.012 0.000 2.394 286 I HA -0.174 4.004 4.170 0.013 0.000 0.251 286 I C 1.991 178.138 176.117 0.050 0.000 1.136 286 I CA 1.049 62.372 61.300 0.039 0.000 1.425 286 I CB -0.334 37.647 38.000 -0.032 0.000 1.079 286 I HN 0.020 nan 8.210 nan 0.000 0.425 287 S N 0.536 116.237 115.700 0.001 0.000 2.368 287 S HA -0.226 4.251 4.470 0.013 0.000 0.225 287 S C 1.861 176.435 174.600 -0.042 0.000 1.030 287 S CA 1.768 59.954 58.200 -0.024 0.000 0.999 287 S CB -0.634 62.542 63.200 -0.041 0.000 0.844 287 S HN 0.602 nan 8.310 nan 0.000 0.459 288 N N 1.143 119.826 118.700 -0.028 0.000 2.106 288 N HA -0.116 4.632 4.740 0.013 0.000 0.188 288 N C 1.609 177.102 175.510 -0.027 0.000 1.029 288 N CA 1.561 54.591 53.050 -0.033 0.000 0.848 288 N CB -0.189 38.286 38.487 -0.019 0.000 1.007 288 N HN 0.452 nan 8.380 nan 0.000 0.423 289 E N -0.116 120.087 120.200 0.005 0.000 2.058 289 E HA -0.196 4.162 4.350 0.013 0.000 0.194 289 E C 1.994 178.599 176.600 0.008 0.000 0.997 289 E CA 1.201 57.615 56.400 0.024 0.000 0.801 289 E CB -0.284 29.456 29.700 0.067 0.000 0.746 289 E HN 0.513 nan 8.360 nan 0.000 0.450 290 A N 1.604 124.429 122.820 0.008 0.000 1.883 290 A HA -0.258 4.070 4.320 0.013 0.000 0.217 290 A C 2.371 179.853 177.584 -0.170 0.000 1.186 290 A CA 2.251 54.232 52.037 -0.093 0.000 0.624 290 A CB -0.873 18.032 19.000 -0.158 0.000 0.822 290 A HN 0.356 nan 8.150 nan 0.000 0.444 291 S N 0.393 115.989 115.700 -0.173 0.000 2.400 291 S HA -0.180 4.298 4.470 0.013 0.000 0.232 291 S C 1.411 175.918 174.600 -0.155 0.000 1.025 291 S CA 1.469 59.535 58.200 -0.223 0.000 0.993 291 S CB -0.689 62.395 63.200 -0.193 0.000 0.808 291 S HN 0.552 nan 8.310 nan 0.000 0.478 292 N N 2.404 121.048 118.700 -0.095 0.000 2.571 292 N HA 0.111 4.858 4.740 0.013 0.000 0.189 292 N C 0.269 175.746 175.510 -0.056 0.000 1.154 292 N CA 0.410 53.422 53.050 -0.062 0.000 0.907 292 N CB -0.291 38.175 38.487 -0.034 0.000 0.977 292 N HN 0.573 nan 8.380 nan 0.000 0.449 293 N N -0.831 117.824 118.700 -0.076 0.000 2.240 293 N HA 0.108 4.856 4.740 0.013 0.000 0.240 293 N C 0.432 175.893 175.510 -0.082 0.000 1.277 293 N CA 0.284 53.298 53.050 -0.059 0.000 0.873 293 N CB 1.439 39.907 38.487 -0.033 0.000 1.222 293 N HN 0.125 nan 8.380 nan 0.000 0.507 294 G N 1.529 110.260 108.800 -0.115 0.000 2.153 294 G HA2 -0.279 3.689 3.960 0.013 0.000 0.252 294 G HA3 -0.279 3.689 3.960 0.013 0.000 0.252 294 G C 0.037 174.878 174.900 -0.100 0.000 0.994 294 G CA 0.150 45.192 45.100 -0.097 0.000 0.698 294 G HN 0.340 nan 8.290 nan 0.000 0.521 295 I N -0.058 120.379 120.570 -0.222 0.000 2.437 295 I HA 0.611 4.789 4.170 0.013 0.000 0.298 295 I C 0.406 176.327 176.117 -0.326 0.000 0.984 295 I CA -1.012 60.133 61.300 -0.258 0.000 1.214 295 I CB 0.986 38.665 38.000 -0.534 0.000 1.365 295 I HN -0.008 nan 8.210 nan 0.000 0.469 296 F N 5.282 125.090 119.950 -0.236 0.000 2.450 296 F HA 0.519 5.054 4.527 0.013 0.000 0.328 296 F C 0.067 175.776 175.800 -0.153 0.000 1.068 296 F CA -0.805 57.110 58.000 -0.142 0.000 1.007 296 F CB 1.299 40.258 39.000 -0.069 0.000 1.251 296 F HN 0.069 nan 8.300 nan 0.000 0.492 297 I N 1.596 122.229 120.570 0.105 0.000 2.418 297 I HA 0.189 4.367 4.170 0.013 0.000 0.287 297 I C -0.462 175.720 176.117 0.109 0.000 1.008 297 I CA -0.342 61.000 61.300 0.070 0.000 1.104 297 I CB 1.255 39.276 38.000 0.035 0.000 1.264 297 I HN 0.399 nan 8.210 nan 0.000 0.438 298 S N 8.526 124.277 115.700 0.085 0.000 2.532 298 S HA 0.543 5.021 4.470 0.013 0.000 0.256 298 S C -2.628 172.066 174.600 0.157 0.000 1.298 298 S CA -1.287 56.998 58.200 0.142 0.000 1.166 298 S CB 0.622 63.875 63.200 0.088 0.000 1.022 298 S HN 0.242 nan 8.310 nan 0.000 0.480 299 P HA 0.055 nan 4.420 nan 0.000 0.265 299 P C -0.394 177.030 177.300 0.206 0.000 1.193 299 P CA -0.006 63.173 63.100 0.132 0.000 0.765 299 P CB 0.213 31.959 31.700 0.077 0.000 0.823 300 H N 2.994 122.134 119.070 0.117 0.000 2.629 300 H HA 0.184 4.748 4.556 0.013 0.000 0.357 300 H C -0.726 174.712 175.328 0.183 0.000 1.121 300 H CA 0.166 56.316 56.048 0.170 0.000 1.406 300 H CB 0.542 30.374 29.762 0.116 0.000 1.456 300 H HN 0.397 nan 8.280 nan 0.000 0.579 301 C N 7.927 127.179 119.300 -0.080 0.000 3.319 301 C HA 0.084 4.552 4.460 0.013 0.000 0.200 301 C C -0.779 174.319 174.990 0.179 0.000 1.332 301 C CA -0.787 58.283 59.018 0.087 0.000 1.170 301 C CB -1.913 25.880 27.740 0.089 0.000 1.855 301 C HN 0.822 nan 8.230 nan 0.000 0.593 302 W N 5.428 126.639 121.300 -0.148 0.000 1.738 302 W HA 0.479 5.148 4.660 0.014 0.000 0.399 302 W C -0.154 176.486 176.519 0.203 0.000 0.744 302 W CA -0.196 57.062 57.345 -0.145 0.000 1.695 302 W CB -0.243 29.194 29.460 -0.040 0.000 1.820 302 W HN 0.561 nan 8.180 nan 0.000 0.262 303 N N 0.590 119.358 118.700 0.114 0.000 3.344 303 N HA 0.182 4.930 4.740 0.013 0.000 0.296 303 N C -0.682 174.678 175.510 -0.250 0.000 1.571 303 N CA -0.547 52.531 53.050 0.046 0.000 0.844 303 N CB 0.940 39.481 38.487 0.089 0.000 1.718 303 N HN 0.008 nan 8.380 nan 0.000 0.589 304 S N -0.024 115.164 115.700 -0.852 0.000 2.584 304 S HA 0.168 4.645 4.470 0.013 0.000 0.270 304 S C 0.893 175.362 174.600 -0.219 0.000 1.346 304 S CA -0.147 57.457 58.200 -0.993 0.000 1.018 304 S CB 0.277 62.974 63.200 -0.839 0.000 0.899 304 S HN 0.430 nan 8.310 nan 0.000 0.542 305 M N 2.393 121.969 119.600 -0.041 0.000 2.631 305 M HA 0.114 4.602 4.480 0.013 0.000 0.241 305 M C 1.221 177.601 176.300 0.133 0.000 1.255 305 M CA -0.029 55.351 55.300 0.134 0.000 0.983 305 M CB -1.411 31.341 32.600 0.253 0.000 1.580 305 M HN 0.946 nan 8.290 nan 0.000 0.464 306 S N -0.587 115.114 115.700 0.002 0.000 2.836 306 S HA 0.139 4.616 4.470 0.013 0.000 0.164 306 S C 1.577 176.211 174.600 0.056 0.000 0.714 306 S CA 0.040 58.228 58.200 -0.020 0.000 0.906 306 S CB -0.239 62.890 63.200 -0.119 0.000 0.702 306 S HN 0.132 nan 8.310 nan 0.000 0.571 307 V N 2.649 122.586 119.914 0.040 0.000 2.261 307 V HA -0.123 4.005 4.120 0.013 0.000 0.246 307 V C 2.995 179.146 176.094 0.095 0.000 1.047 307 V CA 2.342 64.692 62.300 0.083 0.000 1.015 307 V CB -1.423 30.486 31.823 0.142 0.000 0.642 307 V HN 0.666 nan 8.190 nan 0.000 0.446 308 S N 0.172 115.917 115.700 0.075 0.000 2.374 308 S HA -0.241 4.237 4.470 0.013 0.000 0.227 308 S C 2.198 176.828 174.600 0.050 0.000 1.037 308 S CA 1.643 59.887 58.200 0.074 0.000 1.024 308 S CB -0.580 62.663 63.200 0.072 0.000 0.861 308 S HN 0.665 nan 8.310 nan 0.000 0.456 309 A N 0.652 123.495 122.820 0.038 0.000 1.902 309 A HA -0.084 4.244 4.320 0.013 0.000 0.217 309 A C 2.298 179.831 177.584 -0.085 0.000 1.181 309 A CA 1.954 53.963 52.037 -0.047 0.000 0.623 309 A CB -1.089 17.898 19.000 -0.022 0.000 0.818 309 A HN 0.467 nan 8.150 nan 0.000 0.443 310 S N -0.451 115.292 115.700 0.071 0.000 2.356 310 S HA -0.073 4.405 4.470 0.013 0.000 0.223 310 S C 2.232 176.934 174.600 0.170 0.000 1.032 310 S CA 1.648 59.938 58.200 0.150 0.000 1.005 310 S CB -0.539 62.802 63.200 0.234 0.000 0.867 310 S HN 0.839 nan 8.310 nan 0.000 0.449 311 A N 1.840 124.726 122.820 0.110 0.000 1.892 311 A HA -0.171 4.156 4.320 0.013 0.000 0.218 311 A C 2.294 179.897 177.584 0.031 0.000 1.188 311 A CA 2.074 54.151 52.037 0.067 0.000 0.631 311 A CB -0.859 18.167 19.000 0.044 0.000 0.822 311 A HN 0.711 nan 8.150 nan 0.000 0.447 312 M N -0.559 119.042 119.600 0.001 0.000 2.117 312 M HA -0.117 4.371 4.480 0.013 0.000 0.262 312 M C 1.941 178.203 176.300 -0.062 0.000 1.065 312 M CA 1.758 57.041 55.300 -0.028 0.000 1.114 312 M CB -0.308 32.272 32.600 -0.034 0.000 1.361 312 M HN 0.421 nan 8.290 nan 0.000 0.408 313 L N -0.771 120.380 121.223 -0.121 0.000 2.046 313 L HA -0.256 4.092 4.340 0.013 0.000 0.208 313 L C 2.686 179.445 176.870 -0.185 0.000 1.077 313 L CA 1.145 55.867 54.840 -0.198 0.000 0.747 313 L CB -1.369 40.492 42.059 -0.330 0.000 0.896 313 L HN 0.420 nan 8.230 nan 0.000 0.432 314 H N -0.623 118.394 119.070 -0.089 0.000 2.352 314 H HA -0.147 4.417 4.556 0.012 0.000 0.299 314 H C 2.435 177.704 175.328 -0.098 0.000 1.097 314 H CA 1.848 57.846 56.048 -0.083 0.000 1.311 314 H CB -0.097 29.620 29.762 -0.075 0.000 1.377 314 H HN 0.156 nan 8.280 nan 0.000 0.504 315 V N 0.261 120.175 119.914 0.000 0.000 2.295 315 V HA -0.266 3.862 4.120 0.013 0.000 0.246 315 V C 2.862 178.932 176.094 -0.040 0.000 1.049 315 V CA 1.603 63.870 62.300 -0.055 0.000 1.024 315 V CB -0.655 31.122 31.823 -0.078 0.000 0.648 315 V HN 0.501 nan 8.190 nan 0.000 0.447 316 C N 0.617 119.896 119.300 -0.034 0.000 2.422 316 C HA -0.113 4.354 4.460 0.013 0.000 0.279 316 C C 3.188 178.166 174.990 -0.020 0.000 1.305 316 C CA 1.367 60.376 59.018 -0.015 0.000 1.757 316 C CB -1.149 26.585 27.740 -0.009 0.000 1.962 316 C HN 0.767 nan 8.230 nan 0.000 0.499 317 S N 0.044 115.715 115.700 -0.048 0.000 2.481 317 S HA -0.058 4.420 4.470 0.013 0.000 0.231 317 S C 1.473 176.058 174.600 -0.024 0.000 0.996 317 S CA 1.527 59.698 58.200 -0.048 0.000 0.942 317 S CB -0.316 62.825 63.200 -0.099 0.000 0.768 317 S HN 0.573 nan 8.310 nan 0.000 0.520 318 S N 1.174 116.861 115.700 -0.022 0.000 2.535 318 S HA 0.412 4.890 4.470 0.013 0.000 0.214 318 S C 0.603 175.190 174.600 -0.021 0.000 0.980 318 S CA -0.302 57.887 58.200 -0.018 0.000 0.907 318 S CB -0.266 62.917 63.200 -0.029 0.000 0.790 318 S HN 0.784 nan 8.310 nan 0.000 0.510 319 I N -1.105 119.452 120.570 -0.021 0.000 2.603 319 I HA 0.503 4.681 4.170 0.013 0.000 0.300 319 I C -2.300 173.806 176.117 -0.018 0.000 1.017 319 I CA -2.592 58.691 61.300 -0.027 0.000 1.098 319 I CB 1.884 39.862 38.000 -0.036 0.000 1.279 319 I HN -0.249 nan 8.210 nan 0.000 0.437 320 P HA -0.053 nan 4.420 nan 0.000 0.231 320 P C 0.161 177.429 177.300 -0.053 0.000 1.168 320 P CA 0.903 63.985 63.100 -0.031 0.000 0.779 320 P CB -0.038 31.633 31.700 -0.048 0.000 0.844 321 N N -0.198 118.425 118.700 -0.128 0.000 2.389 321 N HA 0.022 4.770 4.740 0.013 0.000 0.260 321 N C -0.233 175.285 175.510 0.013 0.000 1.191 321 N CA -0.293 52.582 53.050 -0.292 0.000 0.885 321 N CB -0.449 37.677 38.487 -0.602 0.000 1.162 321 N HN -0.045 nan 8.380 nan 0.000 0.512 322 S N -0.702 115.074 115.700 0.127 0.000 2.564 322 S HA 0.240 4.718 4.470 0.013 0.000 0.278 322 S C 0.223 175.021 174.600 0.330 0.000 1.333 322 S CA -0.450 57.860 58.200 0.183 0.000 1.048 322 S CB 1.744 65.010 63.200 0.110 0.000 0.900 322 S HN 0.177 nan 8.310 nan 0.000 0.505 323 E N 0.986 121.364 120.200 0.298 0.000 0.000 323 E HA 0.347 4.704 4.350 0.013 0.000 0.000 323 E C -0.242 176.525 176.600 0.279 0.000 0.000 323 E CA -0.876 55.703 56.400 0.298 0.000 0.000 323 E CB 0.770 30.661 29.700 0.318 0.000 0.000 323 E HN 0.646 nan 8.360 nan 0.000 0.000 324 K N 0.382 120.974 120.400 0.321 0.000 2.489 324 K HA 0.165 4.492 4.320 0.013 0.000 0.278 324 K C -0.208 176.655 176.600 0.438 0.000 1.000 324 K CA 0.024 56.499 56.287 0.315 0.000 1.012 324 K CB 0.413 33.070 32.500 0.262 0.000 0.903 324 K HN 0.377 nan 8.250 nan 0.000 0.485 325 A N 2.941 125.893 122.820 0.220 0.000 2.310 325 A HA 0.122 4.449 4.320 0.013 0.000 0.299 325 A C -0.274 177.211 177.584 -0.165 0.000 1.147 325 A CA -0.515 51.571 52.037 0.082 0.000 0.818 325 A CB 0.480 19.460 19.000 -0.033 0.000 1.096 325 A HN 0.815 nan 8.150 nan 0.000 0.495 326 E N 1.912 121.956 120.200 -0.260 0.000 2.229 326 E HA 0.401 4.759 4.350 0.013 0.000 0.283 326 E C -0.991 175.333 176.600 -0.459 0.000 1.030 326 E CA -0.384 55.586 56.400 -0.717 0.000 0.836 326 E CB 0.418 29.924 29.700 -0.324 0.000 1.068 326 E HN 0.455 nan 8.360 nan 0.000 0.401 327 I N 4.854 125.057 120.570 -0.611 0.000 2.509 327 I HA 0.267 4.445 4.170 0.013 0.000 0.293 327 I C -0.680 175.173 176.117 -0.440 0.000 1.020 327 I CA -0.742 60.333 61.300 -0.374 0.000 1.088 327 I CB 1.224 38.973 38.000 -0.419 0.000 1.267 327 I HN 0.575 nan 8.210 nan 0.000 0.430 328 F N 6.716 126.541 119.950 -0.209 0.000 2.303 328 F HA 0.343 4.878 4.527 0.013 0.000 0.368 328 F C -1.448 174.298 175.800 -0.090 0.000 1.105 328 F CA -1.425 56.468 58.000 -0.180 0.000 1.153 328 F CB 1.022 39.803 39.000 -0.365 0.000 1.362 328 F HN 0.336 nan 8.300 nan 0.000 0.511 329 P HA -0.200 nan 4.420 nan 0.000 0.218 329 P C 1.092 178.527 177.300 0.226 0.000 1.148 329 P CA 1.309 64.383 63.100 -0.043 0.000 0.822 329 P CB 0.113 31.612 31.700 -0.335 0.000 0.784 330 D N -2.490 118.135 120.400 0.374 0.000 2.378 330 D HA -0.157 4.491 4.640 0.013 0.000 0.227 330 D C 0.827 177.558 176.300 0.719 0.000 1.012 330 D CA 0.878 55.199 54.000 0.536 0.000 0.905 330 D CB -0.720 40.505 40.800 0.707 0.000 0.895 330 D HN 0.217 nan 8.370 nan 0.000 0.532 331 Y N 0.227 120.762 120.300 0.390 0.000 2.444 331 Y HA 0.347 4.907 4.550 0.015 0.000 0.249 331 Y C 2.142 178.209 175.900 0.278 0.000 1.134 331 Y CA -1.294 57.031 58.100 0.375 0.000 1.261 331 Y CB -0.030 38.656 38.460 0.376 0.000 1.143 331 Y HN -0.061 nan 8.280 nan 0.000 0.523 332 I N -0.049 120.739 120.570 0.362 0.000 2.202 332 I HA -0.301 3.877 4.170 0.013 0.000 0.242 332 I C 1.777 177.956 176.117 0.102 0.000 1.091 332 I CA 1.209 62.622 61.300 0.188 0.000 1.368 332 I CB -0.149 37.937 38.000 0.142 0.000 1.058 332 I HN 0.099 nan 8.210 nan 0.000 0.410 333 N N 0.732 119.525 118.700 0.154 0.000 2.188 333 N HA -0.188 4.560 4.740 0.013 0.000 0.184 333 N C 1.736 177.269 175.510 0.039 0.000 1.018 333 N CA 1.195 54.293 53.050 0.079 0.000 0.858 333 N CB -0.522 38.039 38.487 0.125 0.000 0.989 333 N HN 0.279 nan 8.380 nan 0.000 0.426 334 F N 1.817 121.767 119.950 0.000 0.000 2.134 334 F HA -0.120 4.416 4.527 0.015 0.000 0.299 334 F C 2.264 177.975 175.800 -0.150 0.000 1.097 334 F CA 1.133 59.077 58.000 -0.093 0.000 1.264 334 F CB -0.261 38.718 39.000 -0.035 0.000 1.001 334 F HN -0.087 nan 8.300 nan 0.000 0.479 335 S N 0.305 115.921 115.700 -0.141 0.000 2.382 335 S HA -0.185 4.293 4.470 0.013 0.000 0.228 335 S C 1.826 175.835 174.600 -0.985 0.000 1.027 335 S CA 1.280 59.097 58.200 -0.639 0.000 0.991 335 S CB -0.344 62.678 63.200 -0.297 0.000 0.823 335 S HN 0.383 nan 8.310 nan 0.000 0.469 336 K N 1.137 121.210 120.400 -0.545 0.000 2.281 336 K HA -0.070 4.258 4.320 0.013 0.000 0.203 336 K C 1.947 178.249 176.600 -0.497 0.000 1.046 336 K CA 0.851 56.854 56.287 -0.474 0.000 0.938 336 K CB -0.078 32.253 32.500 -0.283 0.000 0.737 336 K HN 0.306 nan 8.250 nan 0.000 0.458 337 K N 0.056 120.137 120.400 -0.533 0.000 2.097 337 K HA -0.154 4.174 4.320 0.013 0.000 0.206 337 K C 1.719 178.103 176.600 -0.360 0.000 1.049 337 K CA 1.722 57.769 56.287 -0.401 0.000 0.933 337 K CB -0.037 32.225 32.500 -0.396 0.000 0.717 337 K HN 0.296 nan 8.250 nan 0.000 0.442 338 F N -2.651 117.049 119.950 -0.417 0.000 2.746 338 F HA 0.334 4.866 4.527 0.008 0.000 0.313 338 F C 0.332 175.956 175.800 -0.293 0.000 1.095 338 F CA -1.143 56.643 58.000 -0.356 0.000 1.224 338 F CB 0.019 38.790 39.000 -0.381 0.000 1.060 338 F HN -0.196 nan 8.300 nan 0.000 0.584 339 C N 2.643 121.495 119.300 -0.746 0.000 2.396 339 C HA 0.460 4.927 4.460 0.013 0.000 0.321 339 C C -0.259 174.492 174.990 -0.399 0.000 1.233 339 C CA -0.493 58.220 59.018 -0.509 0.000 1.440 339 C CB 0.652 28.002 27.740 -0.651 0.000 2.110 339 C HN 0.444 nan 8.230 nan 0.000 0.473 340 E N 5.736 125.795 120.200 -0.235 0.000 1.932 340 E HA 0.199 4.557 4.350 0.013 0.000 0.275 340 E C -0.335 176.116 176.600 -0.249 0.000 1.159 340 E CA 0.034 56.310 56.400 -0.207 0.000 0.905 340 E CB 0.441 30.087 29.700 -0.091 0.000 1.059 340 E HN 0.627 nan 8.360 nan 0.000 0.400 341 L N 5.313 126.326 121.223 -0.350 0.000 2.525 341 L HA 0.019 4.367 4.340 0.013 0.000 0.278 341 L C -1.143 175.500 176.870 -0.377 0.000 1.218 341 L CA -1.050 53.506 54.840 -0.474 0.000 0.878 341 L CB 0.018 41.587 42.059 -0.817 0.000 1.127 341 L HN 0.378 nan 8.230 nan 0.000 0.492 342 P HA 0.074 nan 4.420 nan 0.000 0.253 342 P C -0.802 176.567 177.300 0.115 0.000 1.508 342 P CA 0.241 63.336 63.100 -0.007 0.000 0.883 342 P CB -0.329 31.434 31.700 0.105 0.000 1.519 343 F N -1.257 118.675 119.950 -0.031 0.000 2.693 343 F HA 0.662 5.198 4.527 0.015 0.000 0.309 343 F C -1.658 174.139 175.800 -0.005 0.000 1.129 343 F CA -1.598 56.388 58.000 -0.023 0.000 0.948 343 F CB 0.867 39.838 39.000 -0.048 0.000 1.315 343 F HN -0.252 nan 8.300 nan 0.000 0.447 344 D N 0.854 121.389 120.400 0.226 0.000 2.671 344 D HA 0.556 5.204 4.640 0.013 0.000 0.232 344 D C -1.297 175.136 176.300 0.222 0.000 1.114 344 D CA -0.626 53.454 54.000 0.134 0.000 0.858 344 D CB 2.317 43.139 40.800 0.037 0.000 1.544 344 D HN 0.559 nan 8.370 nan 0.000 0.471 345 I N 1.740 122.418 120.570 0.179 0.000 2.304 345 I HA 0.281 4.458 4.170 0.013 0.000 0.291 345 I C -0.514 175.647 176.117 0.074 0.000 1.018 345 I CA -0.670 60.726 61.300 0.160 0.000 1.260 345 I CB 0.708 38.830 38.000 0.203 0.000 1.390 345 I HN 0.505 nan 8.210 nan 0.000 0.475 346 I N 6.317 126.918 120.570 0.051 0.000 2.382 346 I HA 0.258 4.436 4.170 0.013 0.000 0.285 346 I C 0.488 176.595 176.117 -0.016 0.000 1.007 346 I CA -0.074 61.226 61.300 -0.001 0.000 1.142 346 I CB 1.030 39.023 38.000 -0.013 0.000 1.289 346 I HN 0.524 nan 8.210 nan 0.000 0.453 347 D N 4.281 124.642 120.400 -0.064 0.000 4.072 347 D HA -0.313 4.334 4.640 0.013 0.000 0.146 347 D C 1.104 177.385 176.300 -0.033 0.000 0.777 347 D CA 2.166 56.107 54.000 -0.098 0.000 1.099 347 D CB -0.586 40.164 40.800 -0.083 0.000 0.497 347 D HN 0.718 nan 8.370 nan 0.000 0.483 348 N N 1.924 120.620 118.700 -0.006 0.000 2.270 348 N HA 0.016 4.763 4.740 0.013 0.000 0.198 348 N C -0.293 175.244 175.510 0.045 0.000 1.117 348 N CA 0.472 53.544 53.050 0.038 0.000 0.845 348 N CB 0.450 38.943 38.487 0.011 0.000 0.980 348 N HN 0.402 nan 8.380 nan 0.000 0.486 349 K N 0.060 120.486 120.400 0.043 0.000 2.422 349 K HA 0.630 4.958 4.320 0.013 0.000 0.251 349 K C -1.287 175.349 176.600 0.059 0.000 0.933 349 K CA -0.855 55.456 56.287 0.041 0.000 0.798 349 K CB 2.614 35.138 32.500 0.040 0.000 1.238 349 K HN 0.054 nan 8.250 nan 0.000 0.428 350 A N 1.801 124.640 122.820 0.032 0.000 2.290 350 A HA 0.289 4.617 4.320 0.013 0.000 0.310 350 A C -1.126 176.506 177.584 0.079 0.000 1.202 350 A CA -0.311 51.761 52.037 0.057 0.000 0.837 350 A CB 0.112 19.058 19.000 -0.091 0.000 1.139 350 A HN 0.791 nan 8.150 nan 0.000 0.509 351 H N 2.485 121.585 119.070 0.050 0.000 2.517 351 H HA 0.596 5.160 4.556 0.012 0.000 0.317 351 H C -0.049 175.310 175.328 0.052 0.000 1.080 351 H CA -0.389 55.675 56.048 0.028 0.000 1.301 351 H CB 0.600 30.378 29.762 0.026 0.000 1.425 351 H HN 0.690 nan 8.280 nan 0.000 0.471 352 I N 1.747 122.112 120.570 -0.341 0.000 2.947 352 I HA 0.407 4.585 4.170 0.013 0.000 0.314 352 I C -0.139 175.862 176.117 -0.193 0.000 1.028 352 I CA -1.390 59.786 61.300 -0.206 0.000 1.077 352 I CB 1.690 39.469 38.000 -0.367 0.000 1.274 352 I HN 0.620 nan 8.210 nan 0.000 0.485 353 N N 2.302 120.992 118.700 -0.017 0.000 2.454 353 N HA 0.008 4.756 4.740 0.013 0.000 0.254 353 N C -0.387 175.167 175.510 0.073 0.000 1.228 353 N CA -0.247 52.842 53.050 0.064 0.000 0.900 353 N CB 1.381 39.953 38.487 0.143 0.000 1.089 353 N HN 0.712 nan 8.380 nan 0.000 0.449 354 K N 0.133 120.567 120.400 0.057 0.000 2.374 354 K HA 0.037 4.365 4.320 0.013 0.000 0.196 354 K C 0.447 177.090 176.600 0.072 0.000 1.023 354 K CA -0.278 56.048 56.287 0.065 0.000 1.103 354 K CB 0.287 32.815 32.500 0.048 0.000 0.848 354 K HN 0.726 nan 8.250 nan 0.000 0.528 355 S N 0.530 116.275 115.700 0.075 0.000 2.624 355 S HA 0.473 4.951 4.470 0.013 0.000 0.263 355 S C 0.391 175.027 174.600 0.061 0.000 1.287 355 S CA -1.047 57.190 58.200 0.061 0.000 0.990 355 S CB 1.237 64.469 63.200 0.054 0.000 0.950 355 S HN 0.163 nan 8.310 nan 0.000 0.561 356 A N 1.005 123.854 122.820 0.049 0.000 2.498 356 A HA 0.570 4.897 4.320 0.013 0.000 0.239 356 A C 1.440 179.041 177.584 0.029 0.000 1.068 356 A CA 0.210 52.271 52.037 0.040 0.000 0.766 356 A CB -1.368 17.658 19.000 0.043 0.000 1.003 356 A HN 2.395 nan 8.150 nan 0.000 0.497 357 G N 0.367 109.168 108.800 0.002 0.000 2.583 357 G HA2 -0.275 3.693 3.960 0.013 0.000 0.292 357 G HA3 -0.275 3.693 3.960 0.013 0.000 0.292 357 G C 0.732 175.546 174.900 -0.142 0.000 1.203 357 G CA 0.557 45.644 45.100 -0.022 0.000 0.987 357 G HN 1.179 nan 8.290 nan 0.000 0.554 358 L N 2.222 123.416 121.223 -0.049 0.000 2.558 358 L HA 0.378 4.726 4.340 0.013 0.000 0.225 358 L C 2.269 179.186 176.870 0.078 0.000 1.128 358 L CA 0.913 55.733 54.840 -0.033 0.000 0.868 358 L CB -0.357 41.742 42.059 0.067 0.000 1.006 358 L HN 1.970 nan 8.230 nan 0.000 0.454 359 G N 1.028 109.867 108.800 0.066 0.000 2.198 359 G HA2 -0.251 3.717 3.960 0.013 0.000 0.260 359 G HA3 -0.251 3.717 3.960 0.013 0.000 0.260 359 G C 0.191 175.100 174.900 0.015 0.000 1.025 359 G CA -0.278 44.861 45.100 0.065 0.000 0.769 359 G HN 0.161 nan 8.290 nan 0.000 0.507 360 I N 0.592 121.156 120.570 -0.010 0.000 2.416 360 I HA 0.351 4.529 4.170 0.013 0.000 0.288 360 I C 0.552 176.543 176.117 -0.209 0.000 1.051 360 I CA -0.485 60.712 61.300 -0.171 0.000 1.375 360 I CB 1.317 39.118 38.000 -0.331 0.000 1.407 360 I HN -0.088 nan 8.210 nan 0.000 0.516 361 V N 8.546 128.318 119.914 -0.236 0.000 2.357 361 V HA 0.454 4.582 4.120 0.013 0.000 0.281 361 V C 0.035 175.996 176.094 -0.222 0.000 1.015 361 V CA -0.416 61.779 62.300 -0.176 0.000 0.827 361 V CB 1.861 33.631 31.823 -0.090 0.000 1.018 361 V HN 0.459 nan 8.190 nan 0.000 0.432 362 I N 3.731 124.120 120.570 -0.300 0.000 2.474 362 I HA 0.451 4.629 4.170 0.013 0.000 0.294 362 I C -0.085 175.977 176.117 -0.092 0.000 1.005 362 I CA -0.650 60.499 61.300 -0.253 0.000 1.113 362 I CB 1.921 39.486 38.000 -0.725 0.000 1.289 362 I HN 0.553 nan 8.210 nan 0.000 0.436 363 H N 6.377 125.386 119.070 -0.102 0.000 2.911 363 H HA 0.141 4.702 4.556 0.008 0.000 0.273 363 H C 0.251 175.542 175.328 -0.061 0.000 1.157 363 H CA -0.124 55.895 56.048 -0.049 0.000 1.402 363 H CB 0.840 30.573 29.762 -0.049 0.000 1.463 363 H HN 0.663 nan 8.280 nan 0.000 0.475 364 E N 2.070 122.304 120.200 0.056 0.000 2.106 364 E HA -0.175 4.183 4.350 0.013 0.000 0.192 364 E C 1.583 178.236 176.600 0.088 0.000 0.984 364 E CA 1.092 57.526 56.400 0.056 0.000 0.806 364 E CB 0.222 30.091 29.700 0.280 0.000 0.750 364 E HN 0.720 nan 8.360 nan 0.000 0.458 365 D N 1.249 121.712 120.400 0.104 0.000 2.149 365 D HA -0.210 4.437 4.640 0.013 0.000 0.198 365 D C 1.917 178.250 176.300 0.055 0.000 0.990 365 D CA 1.124 55.180 54.000 0.093 0.000 0.839 365 D CB -0.467 40.381 40.800 0.081 0.000 0.948 365 D HN 0.287 nan 8.370 nan 0.000 0.460 366 I N -0.261 120.328 120.570 0.031 0.000 2.286 366 I HA -0.168 4.010 4.170 0.013 0.000 0.245 366 I C 2.532 178.589 176.117 -0.100 0.000 1.104 366 I CA 0.278 61.570 61.300 -0.013 0.000 1.397 366 I CB -0.226 37.769 38.000 -0.008 0.000 1.072 366 I HN -0.010 nan 8.210 nan 0.000 0.417 367 L N 0.776 121.860 121.223 -0.232 0.000 2.042 367 L HA -0.208 4.140 4.340 0.013 0.000 0.210 367 L C 2.591 179.290 176.870 -0.286 0.000 1.076 367 L CA 1.915 56.410 54.840 -0.574 0.000 0.749 367 L CB -0.668 40.727 42.059 -1.107 0.000 0.893 367 L HN 0.089 nan 8.230 nan 0.000 0.432 368 S N -0.645 115.060 115.700 0.007 0.000 2.368 368 S HA -0.191 4.287 4.470 0.013 0.000 0.225 368 S C 1.756 176.430 174.600 0.124 0.000 1.030 368 S CA 1.341 59.701 58.200 0.266 0.000 0.999 368 S CB -0.316 63.072 63.200 0.314 0.000 0.844 368 S HN 0.535 nan 8.310 nan 0.000 0.459 369 E N 0.785 121.022 120.200 0.061 0.000 2.171 369 E HA -0.108 4.250 4.350 0.013 0.000 0.197 369 E C 1.448 178.079 176.600 0.052 0.000 0.997 369 E CA 0.895 57.324 56.400 0.048 0.000 0.810 369 E CB -0.227 29.491 29.700 0.030 0.000 0.738 369 E HN 0.436 nan 8.360 nan 0.000 0.467 370 L N 0.358 121.598 121.223 0.029 0.000 2.591 370 L HA 0.087 4.435 4.340 0.013 0.000 0.228 370 L C 0.439 177.367 176.870 0.098 0.000 1.133 370 L CA -0.228 54.654 54.840 0.070 0.000 0.880 370 L CB 0.415 42.487 42.059 0.021 0.000 1.033 370 L HN -0.116 nan 8.230 nan 0.000 0.450 371 S N -0.310 115.451 115.700 0.102 0.000 2.565 371 S HA 0.308 4.786 4.470 0.013 0.000 0.290 371 S C 0.785 175.450 174.600 0.109 0.000 1.150 371 S CA -0.550 57.733 58.200 0.139 0.000 1.058 371 S CB 2.560 65.919 63.200 0.265 0.000 1.032 371 S HN 0.125 nan 8.310 nan 0.000 0.510 372 I N 1.305 121.940 120.570 0.108 0.000 3.854 372 I HA 0.309 4.487 4.170 0.013 0.000 0.312 372 I C -0.769 175.428 176.117 0.134 0.000 1.273 372 I CA 0.378 61.732 61.300 0.089 0.000 1.298 372 I CB 0.279 38.312 38.000 0.055 0.000 1.071 372 I HN 0.717 nan 8.210 nan 0.000 0.428 373 Y N 0.985 121.290 120.300 0.009 0.000 2.544 373 Y HA 0.509 5.068 4.550 0.014 0.000 0.342 373 Y C -0.879 175.005 175.900 -0.026 0.000 1.062 373 Y CA -0.593 57.499 58.100 -0.014 0.000 1.023 373 Y CB 1.475 39.922 38.460 -0.022 0.000 1.308 373 Y HN 0.033 nan 8.280 nan 0.000 0.457 374 S N 5.348 120.512 115.700 -0.893 0.000 2.607 374 S HA 0.809 5.287 4.470 0.013 0.000 0.273 374 S C -2.417 171.606 174.600 -0.961 0.000 1.148 374 S CA -0.840 56.907 58.200 -0.755 0.000 0.833 374 S CB 2.089 64.993 63.200 -0.493 0.000 1.130 374 S HN 1.063 nan 8.310 nan 0.000 0.470 375 L N 1.299 122.152 121.223 -0.617 0.000 2.431 375 L HA 0.861 5.209 4.340 0.013 0.000 0.266 375 L C -2.048 174.556 176.870 -0.443 0.000 0.978 375 L CA -0.085 54.493 54.840 -0.437 0.000 0.822 375 L CB 2.154 44.065 42.059 -0.246 0.000 1.310 375 L HN 0.960 nan 8.230 nan 0.000 0.409 376 D N 3.055 123.249 120.400 -0.343 0.000 2.896 376 D HA 0.471 5.119 4.640 0.013 0.000 0.241 376 D C -1.651 174.517 176.300 -0.220 0.000 1.188 376 D CA -0.034 53.776 54.000 -0.316 0.000 0.879 376 D CB 1.878 42.508 40.800 -0.284 0.000 1.553 376 D HN 0.678 nan 8.370 nan 0.000 0.515 377 E N 3.001 123.072 120.200 -0.215 0.000 2.307 377 E HA 0.224 4.582 4.350 0.013 0.000 0.280 377 E C -0.791 175.773 176.600 -0.060 0.000 0.900 377 E CA -0.628 55.701 56.400 -0.118 0.000 0.790 377 E CB 1.515 31.159 29.700 -0.093 0.000 1.261 377 E HN 0.278 nan 8.360 nan 0.000 0.405 378 K N 0.000 120.399 120.400 -0.002 0.000 2.780 378 K HA 0.000 4.328 4.320 0.013 0.000 0.191 378 K CA 0.000 56.323 56.287 0.061 0.000 0.838 378 K CB 0.000 32.514 32.500 0.024 0.000 1.064 378 K HN 0.000 nan 8.250 nan 0.000 0.543