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 3fmq_1_B DATA FIRST_RESID 3 DATA SEQUENCE CILLNQAEEL PIEFLPKDGV YGKGKLFDSR NMEIENFTES DILQDARRAA DATA SEQUENCE EAHRRARYRV QSIVRPGITL LEIVRSIEDS TRTLLKGERN NGIGFPAGMS DATA SEQUENCE MNSCAAHYTV NPGEQDIVLK EDDVLKIDFG THSDGRIMDS AFTVAFKENL DATA SEQUENCE EPLLVAAREG TETGIKSLGV DVRVCDIGRD INEVISSYEV EIGGRMWPIR DATA SEQUENCE PISDLHGHSI SQFRIHGGIS IPAVNNRDTT RIKGDSFYAV ETFATTGKGS DATA SEQUENCE IDDRPPCSHF VLNTYKSRKL FNKDLIKVYE FVKDSLGTLP FSPRHLDYYG DATA SEQUENCE LVKGGSLKSV NLLTMMGLLT PYPPLNDIDG CKVAQFEHTV YLSEHGKEVL DATA SEQUENCE TRGDDY 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 3 C HA 0.000 nan 4.460 nan 0.000 0.325 3 C C 0.000 175.001 174.990 0.019 0.000 1.270 3 C CA 0.000 59.015 59.018 -0.006 0.000 1.963 3 C CB 0.000 27.753 27.740 0.022 0.000 2.134 4 I N 1.809 122.363 120.570 -0.027 0.000 2.713 4 I HA 0.727 4.915 4.170 0.029 0.000 0.300 4 I C 1.198 177.336 176.117 0.034 0.000 1.009 4 I CA -0.280 61.031 61.300 0.018 0.000 1.305 4 I CB 0.670 38.679 38.000 0.016 0.000 1.430 4 I HN 0.784 nan 8.210 nan 0.000 0.546 5 L N 2.564 123.810 121.223 0.038 0.000 3.159 5 L HA -0.281 4.077 4.340 0.029 0.000 0.370 5 L C 0.115 177.013 176.870 0.047 0.000 1.458 5 L CA 1.917 56.779 54.840 0.036 0.000 3.093 5 L CB -1.180 40.901 42.059 0.037 0.000 1.152 5 L HN 0.672 nan 8.230 nan 0.000 0.779 6 L N 2.239 123.507 121.223 0.076 0.000 2.525 6 L HA 0.050 4.407 4.340 0.029 0.000 0.278 6 L C 0.672 177.573 176.870 0.052 0.000 1.218 6 L CA 0.136 55.028 54.840 0.086 0.000 0.878 6 L CB -0.153 41.947 42.059 0.069 0.000 1.127 6 L HN 0.332 nan 8.230 nan 0.000 0.492 7 N N 1.962 120.693 118.700 0.053 0.000 2.525 7 N HA 0.134 4.892 4.740 0.029 0.000 0.271 7 N C 0.249 175.750 175.510 -0.014 0.000 1.194 7 N CA -0.149 52.912 53.050 0.018 0.000 0.964 7 N CB 0.667 39.163 38.487 0.015 0.000 1.126 7 N HN 0.659 nan 8.380 nan 0.000 0.452 8 Q N 0.141 119.924 119.800 -0.028 0.000 2.274 8 Q HA 0.489 4.846 4.340 0.029 0.000 0.280 8 Q C -0.273 175.652 176.000 -0.124 0.000 1.047 8 Q CA -0.368 55.402 55.803 -0.055 0.000 0.907 8 Q CB -0.007 nan 28.738 nan 0.000 1.171 8 Q HN 0.756 nan 8.270 nan 0.000 0.381 9 A N 1.999 124.693 122.820 -0.210 0.000 2.355 9 A HA 0.769 5.106 4.320 0.029 0.000 0.317 9 A C 0.159 177.529 177.584 -0.358 0.000 1.094 9 A CA 0.035 51.814 52.037 -0.430 0.000 0.764 9 A CB 0.969 19.429 19.000 -0.900 0.000 1.230 9 A HN 1.364 nan 8.150 nan 0.000 0.448 10 E N 1.917 121.942 120.200 -0.291 0.000 2.257 10 E HA 0.339 4.706 4.350 0.029 0.000 0.278 10 E C 0.027 176.571 176.600 -0.093 0.000 1.049 10 E CA -0.294 56.022 56.400 -0.141 0.000 0.876 10 E CB 0.045 29.703 29.700 -0.071 0.000 1.035 10 E HN 0.758 nan 8.360 nan 0.000 0.419 11 E N 0.689 120.886 120.200 -0.005 0.000 2.534 11 E HA 0.099 4.466 4.350 0.029 0.000 0.264 11 E C -0.551 176.121 176.600 0.119 0.000 0.981 11 E CA 0.056 56.516 56.400 0.099 0.000 0.948 11 E CB 0.362 30.107 29.700 0.074 0.000 0.934 11 E HN 0.364 nan 8.360 nan 0.000 0.459 12 L N 5.005 126.332 121.223 0.173 0.000 2.333 12 L HA 0.415 4.772 4.340 0.029 0.000 0.269 12 L C -2.203 174.722 176.870 0.090 0.000 1.010 12 L CA -2.368 52.551 54.840 0.132 0.000 0.818 12 L CB 1.049 43.208 42.059 0.167 0.000 1.306 12 L HN 0.407 nan 8.230 nan 0.000 0.430 13 P HA 0.126 nan 4.420 nan 0.000 0.266 13 P C -0.675 176.655 177.300 0.050 0.000 1.195 13 P CA -0.070 63.063 63.100 0.055 0.000 0.768 13 P CB 0.267 31.997 31.700 0.050 0.000 0.838 14 I N 3.416 124.013 120.570 0.044 0.000 2.282 14 I HA 0.213 4.400 4.170 0.029 0.000 0.290 14 I C 0.965 177.112 176.117 0.050 0.000 1.090 14 I CA -0.093 61.229 61.300 0.036 0.000 1.231 14 I CB -0.860 37.155 38.000 0.025 0.000 1.434 14 I HN 0.534 nan 8.210 nan 0.000 0.487 15 E N 5.126 125.362 120.200 0.060 0.000 2.413 15 E HA 0.356 4.723 4.350 0.029 0.000 0.277 15 E C -1.051 175.629 176.600 0.132 0.000 0.958 15 E CA -0.869 55.589 56.400 0.097 0.000 0.779 15 E CB 1.788 31.541 29.700 0.088 0.000 1.278 15 E HN 0.045 nan 8.360 nan 0.000 0.456 16 F N 1.666 121.628 119.950 0.020 0.000 2.629 16 F HA 0.121 4.665 4.527 0.028 0.000 0.377 16 F C -0.805 175.023 175.800 0.046 0.000 1.101 16 F CA 0.035 58.048 58.000 0.022 0.000 1.301 16 F CB 0.356 39.369 39.000 0.021 0.000 1.062 16 F HN 0.334 nan 8.300 nan 0.000 0.583 17 L N 8.744 129.495 121.223 -0.787 0.000 2.294 17 L HA 0.438 4.795 4.340 0.029 0.000 0.283 17 L C -2.195 174.177 176.870 -0.830 0.000 1.015 17 L CA -2.537 51.994 54.840 -0.515 0.000 0.831 17 L CB 0.823 42.693 42.059 -0.315 0.000 1.217 17 L HN 0.445 nan 8.230 nan 0.000 0.420 18 P HA 0.103 nan 4.420 nan 0.000 0.271 18 P C 0.880 178.164 177.300 -0.026 0.000 1.218 18 P CA -0.199 62.787 63.100 -0.191 0.000 0.780 18 P CB 0.765 32.478 31.700 0.021 0.000 0.901 19 K N 1.090 121.505 120.400 0.025 0.000 2.074 19 K HA -0.148 4.189 4.320 0.029 0.000 0.209 19 K C 1.047 177.705 176.600 0.097 0.000 1.048 19 K CA 2.215 58.537 56.287 0.058 0.000 0.926 19 K CB -1.193 31.353 32.500 0.077 0.000 0.713 19 K HN 0.755 nan 8.250 nan 0.000 0.444 20 D N -1.334 119.107 120.400 0.069 0.000 2.388 20 D HA 0.134 4.791 4.640 0.029 0.000 0.221 20 D C 0.748 177.026 176.300 -0.036 0.000 1.133 20 D CA -0.091 53.928 54.000 0.031 0.000 0.831 20 D CB -0.397 40.416 40.800 0.022 0.000 0.962 20 D HN 0.249 nan 8.370 nan 0.000 0.502 21 G N 0.084 108.839 108.800 -0.075 0.000 2.606 21 G HA2 0.342 4.319 3.960 0.029 0.000 0.252 21 G HA3 0.342 4.319 3.960 0.029 0.000 0.252 21 G C -0.165 174.346 174.900 -0.648 0.000 1.206 21 G CA -0.506 44.351 45.100 -0.405 0.000 0.861 21 G HN 0.098 nan 8.290 nan 0.000 0.561 22 V N 1.475 120.998 119.914 -0.651 0.000 2.389 22 V HA 0.270 4.407 4.120 0.029 0.000 0.264 22 V C -0.883 174.796 176.094 -0.692 0.000 1.049 22 V CA -0.147 61.861 62.300 -0.486 0.000 0.932 22 V CB -0.341 31.331 31.823 -0.252 0.000 1.011 22 V HN 0.492 nan 8.190 nan 0.000 0.475 23 Y N 2.386 122.659 120.300 -0.046 0.000 2.429 23 Y HA 0.660 5.228 4.550 0.031 0.000 0.342 23 Y C 0.896 176.772 175.900 -0.041 0.000 1.004 23 Y CA -0.896 57.176 58.100 -0.047 0.000 1.075 23 Y CB 1.530 39.955 38.460 -0.059 0.000 1.214 23 Y HN 0.677 nan 8.280 nan 0.000 0.455 24 G N 2.427 111.293 108.800 0.111 0.000 2.432 24 G HA2 0.293 4.271 3.960 0.029 0.000 0.239 24 G HA3 0.293 4.271 3.960 0.029 0.000 0.239 24 G C -0.593 174.328 174.900 0.035 0.000 1.291 24 G CA -0.844 44.284 45.100 0.046 0.000 0.863 24 G HN 0.627 nan 8.290 nan 0.000 0.560 25 K N 1.399 121.802 120.400 0.004 0.000 2.118 25 K HA 0.550 4.888 4.320 0.029 0.000 0.264 25 K C 0.721 177.310 176.600 -0.019 0.000 1.000 25 K CA -0.447 55.832 56.287 -0.013 0.000 0.929 25 K CB 1.022 33.498 32.500 -0.041 0.000 1.021 25 K HN 0.451 nan 8.250 nan 0.000 0.463 26 G N 1.405 110.195 108.800 -0.016 0.000 2.606 26 G HA2 0.101 4.078 3.960 0.029 0.000 0.252 26 G HA3 0.101 4.078 3.960 0.029 0.000 0.252 26 G C -0.579 174.296 174.900 -0.042 0.000 1.206 26 G CA -0.767 44.323 45.100 -0.017 0.000 0.861 26 G HN 0.495 nan 8.290 nan 0.000 0.561 27 K N -0.842 119.530 120.400 -0.046 0.000 2.380 27 K HA 0.239 4.576 4.320 0.029 0.000 0.267 27 K C -0.624 175.840 176.600 -0.227 0.000 0.990 27 K CA -0.128 56.060 56.287 -0.166 0.000 0.946 27 K CB 0.880 33.277 32.500 -0.171 0.000 0.937 27 K HN 0.198 nan 8.250 nan 0.000 0.491 28 L N 2.836 123.793 121.223 -0.443 0.000 2.362 28 L HA 0.535 4.892 4.340 0.029 0.000 0.271 28 L C -1.594 174.924 176.870 -0.587 0.000 1.002 28 L CA -0.278 54.374 54.840 -0.313 0.000 0.818 28 L CB 1.047 42.999 42.059 -0.178 0.000 1.298 28 L HN 0.444 nan 8.230 nan 0.000 0.420 29 F N 1.716 121.666 119.950 -0.001 0.000 2.556 29 F HA 0.426 4.970 4.527 0.029 0.000 0.314 29 F C -0.094 175.711 175.800 0.008 0.000 1.106 29 F CA -0.958 57.044 58.000 0.003 0.000 0.911 29 F CB 1.542 40.535 39.000 -0.011 0.000 1.190 29 F HN 0.601 nan 8.300 nan 0.000 0.448 30 D N -0.322 120.188 120.400 0.183 0.000 2.398 30 D HA 0.125 4.783 4.640 0.029 0.000 0.264 30 D C 1.185 177.541 176.300 0.094 0.000 1.263 30 D CA -0.101 53.969 54.000 0.116 0.000 1.037 30 D CB 0.138 40.991 40.800 0.089 0.000 1.101 30 D HN 0.407 nan 8.370 nan 0.000 0.551 31 S N -2.433 113.297 115.700 0.051 0.000 2.447 31 S HA -0.130 4.357 4.470 0.029 0.000 0.233 31 S C 2.007 176.617 174.600 0.017 0.000 1.006 31 S CA 0.990 59.203 58.200 0.020 0.000 0.957 31 S CB -0.946 62.255 63.200 0.003 0.000 0.773 31 S HN 0.710 nan 8.310 nan 0.000 0.507 32 R N 1.337 121.858 120.500 0.034 0.000 2.320 32 R HA 0.291 4.649 4.340 0.029 0.000 0.211 32 R C 0.741 177.063 176.300 0.038 0.000 0.931 32 R CA 0.438 56.555 56.100 0.027 0.000 1.071 32 R CB -1.427 nan 30.300 nan 0.000 1.025 32 R HN 0.561 nan 8.270 nan 0.000 0.495 33 N N -0.343 118.393 118.700 0.061 0.000 2.776 33 N HA -0.115 4.642 4.740 0.029 0.000 0.250 33 N C -0.606 175.035 175.510 0.218 0.000 1.112 33 N CA 1.389 54.477 53.050 0.063 0.000 0.733 33 N CB -1.180 37.258 38.487 -0.082 0.000 1.097 33 N HN 0.466 nan 8.380 nan 0.000 0.558 34 M N 0.767 120.513 119.600 0.244 0.000 2.209 34 M HA 0.219 4.716 4.480 0.029 0.000 0.355 34 M C 0.912 177.359 176.300 0.245 0.000 1.171 34 M CA -0.186 55.255 55.300 0.235 0.000 1.069 34 M CB 1.240 33.908 32.600 0.113 0.000 1.622 34 M HN 0.013 nan 8.290 nan 0.000 0.459 35 E N 3.836 124.117 120.200 0.135 0.000 2.384 35 E HA 0.352 4.719 4.350 0.029 0.000 0.266 35 E C -0.990 175.505 176.600 -0.175 0.000 1.012 35 E CA -0.114 56.091 56.400 -0.324 0.000 0.901 35 E CB 0.770 30.238 29.700 -0.387 0.000 0.967 35 E HN 0.671 nan 8.360 nan 0.000 0.435 36 I N -0.798 119.645 120.570 -0.211 0.000 3.042 36 I HA 0.394 4.581 4.170 0.029 0.000 0.310 36 I C -0.214 175.865 176.117 -0.064 0.000 1.117 36 I CA -1.089 60.168 61.300 -0.071 0.000 1.003 36 I CB 1.850 39.865 38.000 0.024 0.000 1.228 36 I HN 0.212 nan 8.210 nan 0.000 0.443 37 E N 2.660 122.869 120.200 0.015 0.000 2.465 37 E HA -0.037 4.331 4.350 0.029 0.000 0.260 37 E C -0.401 176.257 176.600 0.097 0.000 0.980 37 E CA -0.015 56.410 56.400 0.043 0.000 0.927 37 E CB 0.408 30.150 29.700 0.071 0.000 0.934 37 E HN 0.627 nan 8.360 nan 0.000 0.459 38 N N 3.815 122.513 118.700 -0.003 0.000 2.602 38 N HA 0.104 4.861 4.740 0.029 0.000 0.238 38 N C 0.284 175.737 175.510 -0.094 0.000 1.084 38 N CA -0.739 52.245 53.050 -0.109 0.000 0.952 38 N CB -0.358 38.046 38.487 -0.138 0.000 1.244 38 N HN 0.609 nan 8.380 nan 0.000 0.512 39 F N 0.503 120.417 119.950 -0.060 0.000 2.710 39 F HA 0.211 4.756 4.527 0.030 0.000 0.298 39 F C 1.098 176.847 175.800 -0.086 0.000 1.137 39 F CA -0.676 57.282 58.000 -0.070 0.000 1.444 39 F CB -1.359 37.595 39.000 -0.077 0.000 1.111 39 F HN 0.091 nan 8.300 nan 0.000 0.580 40 T N -0.093 114.044 114.554 -0.696 0.000 2.902 40 T HA 0.325 4.692 4.350 0.029 0.000 0.301 40 T C -0.446 174.126 174.700 -0.214 0.000 1.012 40 T CA -0.335 61.461 62.100 -0.508 0.000 1.151 40 T CB 1.191 69.769 68.868 -0.484 0.000 0.946 40 T HN 0.391 nan 8.240 nan 0.000 0.542 41 E N 1.220 121.338 120.200 -0.138 0.000 2.356 41 E HA 0.655 5.022 4.350 0.029 0.000 0.275 41 E C -1.089 175.471 176.600 -0.067 0.000 0.904 41 E CA -0.396 55.956 56.400 -0.080 0.000 0.757 41 E CB 2.187 31.865 29.700 -0.036 0.000 1.232 41 E HN 1.056 nan 8.360 nan 0.000 0.442 42 S N 1.769 117.435 115.700 -0.058 0.000 2.688 42 S HA 0.217 4.704 4.470 0.029 0.000 0.269 42 S C -0.422 174.159 174.600 -0.032 0.000 1.060 42 S CA -0.658 57.518 58.200 -0.041 0.000 0.844 42 S CB 0.525 63.694 63.200 -0.052 0.000 1.095 42 S HN 0.300 nan 8.310 nan 0.000 0.466 43 D N 0.950 121.341 120.400 -0.014 0.000 2.117 43 D HA 0.059 4.716 4.640 0.029 0.000 0.198 43 D C 1.789 178.082 176.300 -0.012 0.000 0.982 43 D CA 1.530 55.527 54.000 -0.005 0.000 0.828 43 D CB -0.342 40.463 40.800 0.008 0.000 0.967 43 D HN 0.564 nan 8.370 nan 0.000 0.464 44 I N 0.350 120.912 120.570 -0.015 0.000 2.163 44 I HA -0.268 3.920 4.170 0.029 0.000 0.243 44 I C 2.302 178.410 176.117 -0.016 0.000 1.085 44 I CA 0.872 62.170 61.300 -0.002 0.000 1.347 44 I CB -0.104 37.908 38.000 0.020 0.000 1.044 44 I HN 0.000 nan 8.210 nan 0.000 0.408 45 L N -0.088 121.084 121.223 -0.085 0.000 2.156 45 L HA -0.206 4.152 4.340 0.029 0.000 0.208 45 L C 2.587 179.431 176.870 -0.043 0.000 1.095 45 L CA 0.890 55.669 54.840 -0.102 0.000 0.770 45 L CB -0.444 41.504 42.059 -0.185 0.000 0.914 45 L HN 0.290 nan 8.230 nan 0.000 0.439 46 Q N 0.356 120.141 119.800 -0.025 0.000 2.084 46 Q HA -0.227 4.131 4.340 0.029 0.000 0.202 46 Q C 1.722 177.719 176.000 -0.006 0.000 0.978 46 Q CA 1.893 57.705 55.803 0.016 0.000 0.844 46 Q CB -0.112 28.641 28.738 0.026 0.000 0.898 46 Q HN 0.376 nan 8.270 nan 0.000 0.426 47 D N -0.191 120.183 120.400 -0.042 0.000 2.117 47 D HA -0.101 4.556 4.640 0.029 0.000 0.198 47 D C 1.710 177.924 176.300 -0.143 0.000 0.982 47 D CA 1.441 55.384 54.000 -0.095 0.000 0.828 47 D CB -0.266 40.479 40.800 -0.092 0.000 0.967 47 D HN 0.425 nan 8.370 nan 0.000 0.464 48 A N 1.337 124.086 122.820 -0.118 0.000 1.883 48 A HA -0.204 4.133 4.320 0.029 0.000 0.217 48 A C 2.201 179.721 177.584 -0.107 0.000 1.186 48 A CA 1.432 53.390 52.037 -0.131 0.000 0.624 48 A CB -0.554 18.440 19.000 -0.010 0.000 0.822 48 A HN 0.122 nan 8.150 nan 0.000 0.444 49 R N -1.095 119.364 120.500 -0.069 0.000 2.152 49 R HA -0.087 4.270 4.340 0.029 0.000 0.232 49 R C 2.458 178.636 176.300 -0.203 0.000 1.117 49 R CA 1.418 57.481 56.100 -0.062 0.000 0.981 49 R CB -0.251 30.063 30.300 0.023 0.000 0.870 49 R HN 0.631 nan 8.270 nan 0.000 0.451 50 R N 0.519 120.805 120.500 -0.357 0.000 2.073 50 R HA -0.039 4.318 4.340 0.029 0.000 0.229 50 R C 2.089 178.078 176.300 -0.518 0.000 1.120 50 R CA 1.352 56.955 56.100 -0.829 0.000 0.967 50 R CB -0.183 29.686 30.300 -0.718 0.000 0.862 50 R HN 0.198 nan 8.270 nan 0.000 0.436 51 A N 0.820 123.451 122.820 -0.315 0.000 1.933 51 A HA -0.076 4.261 4.320 0.029 0.000 0.218 51 A C 2.315 179.810 177.584 -0.148 0.000 1.175 51 A CA 1.608 53.517 52.037 -0.213 0.000 0.628 51 A CB -0.662 18.233 19.000 -0.174 0.000 0.814 51 A HN 0.543 nan 8.150 nan 0.000 0.444 52 A N -0.418 122.312 122.820 -0.150 0.000 1.969 52 A HA -0.070 4.268 4.320 0.029 0.000 0.218 52 A C 1.945 179.476 177.584 -0.089 0.000 1.169 52 A CA 1.973 53.949 52.037 -0.101 0.000 0.635 52 A CB -0.342 18.608 19.000 -0.085 0.000 0.810 52 A HN 0.551 nan 8.150 nan 0.000 0.445 53 E N 0.359 120.467 120.200 -0.152 0.000 2.072 53 E HA 0.031 4.398 4.350 0.029 0.000 0.190 53 E C 1.978 178.500 176.600 -0.130 0.000 0.982 53 E CA 1.414 57.733 56.400 -0.136 0.000 0.803 53 E CB -0.459 29.136 29.700 -0.174 0.000 0.755 53 E HN 0.414 nan 8.360 nan 0.000 0.453 54 A N 0.680 123.409 122.820 -0.152 0.000 1.902 54 A HA -0.240 4.098 4.320 0.029 0.000 0.217 54 A C 2.312 179.894 177.584 -0.004 0.000 1.181 54 A CA 1.822 53.802 52.037 -0.096 0.000 0.623 54 A CB -1.024 17.905 19.000 -0.119 0.000 0.818 54 A HN 0.523 nan 8.150 nan 0.000 0.443 55 H N -0.128 118.898 119.070 -0.072 0.000 2.326 55 H HA -0.024 4.548 4.556 0.027 0.000 0.301 55 H C 2.312 177.630 175.328 -0.016 0.000 1.081 55 H CA 1.768 57.811 56.048 -0.008 0.000 1.334 55 H CB -0.104 29.556 29.762 -0.169 0.000 1.385 55 H HN 0.460 nan 8.280 nan 0.000 0.504 56 R N 0.165 120.647 120.500 -0.030 0.000 2.083 56 R HA -0.102 4.255 4.340 0.029 0.000 0.237 56 R C 2.763 178.657 176.300 -0.677 0.000 1.137 56 R CA 1.439 57.282 56.100 -0.429 0.000 0.951 56 R CB -0.067 29.943 30.300 -0.484 0.000 0.851 56 R HN 0.350 nan 8.270 nan 0.000 0.434 57 R N -0.024 120.273 120.500 -0.339 0.000 2.075 57 R HA -0.058 4.299 4.340 0.029 0.000 0.232 57 R C 2.326 178.581 176.300 -0.076 0.000 1.126 57 R CA 1.279 57.267 56.100 -0.187 0.000 0.963 57 R CB -0.341 29.920 30.300 -0.065 0.000 0.858 57 R HN 0.210 nan 8.270 nan 0.000 0.435 58 A N 2.075 124.865 122.820 -0.049 0.000 1.933 58 A HA -0.202 4.135 4.320 0.029 0.000 0.218 58 A C 2.150 179.731 177.584 -0.005 0.000 1.175 58 A CA 1.597 53.604 52.037 -0.050 0.000 0.628 58 A CB -0.422 18.513 19.000 -0.108 0.000 0.814 58 A HN 0.389 nan 8.150 nan 0.000 0.444 59 R N -2.575 117.990 120.500 0.108 0.000 2.140 59 R HA -0.032 4.326 4.340 0.029 0.000 0.213 59 R C 1.652 178.098 176.300 0.244 0.000 1.059 59 R CA 1.054 57.306 56.100 0.254 0.000 1.000 59 R CB -0.594 29.992 30.300 0.475 0.000 0.910 59 R HN 0.382 nan 8.270 nan 0.000 0.455 60 Y N 2.144 122.496 120.300 0.087 0.000 2.165 60 Y HA -0.157 4.411 4.550 0.029 0.000 0.286 60 Y C 2.683 178.610 175.900 0.044 0.000 1.155 60 Y CA 1.352 59.480 58.100 0.046 0.000 1.164 60 Y CB -0.858 37.627 38.460 0.041 0.000 0.978 60 Y HN 0.148 nan 8.280 nan 0.000 0.513 61 R N 0.078 120.699 120.500 0.201 0.000 2.073 61 R HA -0.116 4.241 4.340 0.029 0.000 0.234 61 R C 2.180 178.540 176.300 0.100 0.000 1.134 61 R CA 1.629 57.800 56.100 0.117 0.000 0.952 61 R CB -0.714 29.625 30.300 0.065 0.000 0.850 61 R HN 0.121 nan 8.270 nan 0.000 0.433 62 V N 1.390 121.365 119.914 0.102 0.000 2.332 62 V HA -0.290 3.847 4.120 0.029 0.000 0.248 62 V C 2.255 178.440 176.094 0.152 0.000 1.055 62 V CA 2.178 64.545 62.300 0.111 0.000 1.038 62 V CB -0.485 31.419 31.823 0.134 0.000 0.651 62 V HN 0.501 nan 8.190 nan 0.000 0.450 63 Q N -0.108 119.794 119.800 0.170 0.000 2.291 63 Q HA -0.151 4.206 4.340 0.029 0.000 0.206 63 Q C 2.275 178.345 176.000 0.116 0.000 0.976 63 Q CA 1.645 57.535 55.803 0.145 0.000 0.875 63 Q CB -0.217 28.574 28.738 0.088 0.000 0.927 63 Q HN 0.809 nan 8.270 nan 0.000 0.450 64 S N 0.019 115.778 115.700 0.100 0.000 2.496 64 S HA -0.023 4.465 4.470 0.029 0.000 0.224 64 S C 1.755 176.400 174.600 0.074 0.000 0.996 64 S CA 0.397 58.643 58.200 0.076 0.000 0.927 64 S CB -0.211 63.025 63.200 0.060 0.000 0.774 64 S HN 0.558 nan 8.310 nan 0.000 0.524 65 I N -1.483 119.136 120.570 0.082 0.000 4.035 65 I HA 0.448 4.635 4.170 0.029 0.000 0.321 65 I C -0.021 176.149 176.117 0.088 0.000 1.289 65 I CA -0.388 60.954 61.300 0.069 0.000 1.236 65 I CB 0.280 38.311 38.000 0.053 0.000 1.076 65 I HN -0.058 nan 8.210 nan 0.000 0.418 66 V N 4.702 124.696 119.914 0.133 0.000 2.521 66 V HA 0.308 4.446 4.120 0.029 0.000 0.286 66 V C 0.194 176.418 176.094 0.217 0.000 1.034 66 V CA 0.304 62.715 62.300 0.187 0.000 1.045 66 V CB 0.119 32.087 31.823 0.242 0.000 0.974 66 V HN 0.682 nan 8.190 nan 0.000 0.480 67 R N 4.116 124.697 120.500 0.135 0.000 2.741 67 R HA 0.487 4.844 4.340 0.029 0.000 0.276 67 R C -3.358 172.784 176.300 -0.263 0.000 1.028 67 R CA -1.944 54.088 56.100 -0.115 0.000 0.865 67 R CB 1.026 31.265 30.300 -0.102 0.000 1.268 67 R HN 0.292 nan 8.270 nan 0.000 0.475 68 P HA 0.095 nan 4.420 nan 0.000 0.265 68 P C 0.518 177.721 177.300 -0.161 0.000 1.193 68 P CA 1.653 64.545 63.100 -0.347 0.000 0.765 68 P CB 0.802 32.263 31.700 -0.399 0.000 0.823 69 G N 2.772 111.523 108.800 -0.081 0.000 2.259 69 G HA2 -0.231 3.746 3.960 0.029 0.000 0.217 69 G HA3 -0.231 3.746 3.960 0.029 0.000 0.217 69 G C 0.206 175.095 174.900 -0.017 0.000 1.001 69 G CA -0.291 44.782 45.100 -0.044 0.000 0.627 69 G HN 0.589 nan 8.290 nan 0.000 0.501 70 I N 3.020 123.586 120.570 -0.007 0.000 2.696 70 I HA 0.475 4.663 4.170 0.029 0.000 0.284 70 I C 1.386 177.520 176.117 0.028 0.000 1.129 70 I CA 0.529 61.840 61.300 0.018 0.000 1.410 70 I CB 1.027 39.050 38.000 0.039 0.000 1.399 70 I HN 0.411 nan 8.210 nan 0.000 0.579 71 T N 4.562 119.133 114.554 0.028 0.000 2.918 71 T HA 0.317 4.684 4.350 0.029 0.000 0.283 71 T C 1.244 175.971 174.700 0.044 0.000 1.001 71 T CA -0.800 61.320 62.100 0.034 0.000 1.041 71 T CB 1.324 70.209 68.868 0.028 0.000 1.028 71 T HN 0.577 nan 8.240 nan 0.000 0.511 72 L N 0.902 122.159 121.223 0.057 0.000 2.083 72 L HA -0.017 4.340 4.340 0.029 0.000 0.209 72 L C 2.510 179.406 176.870 0.044 0.000 1.083 72 L CA 0.777 55.658 54.840 0.067 0.000 0.752 72 L CB -0.726 41.402 42.059 0.116 0.000 0.899 72 L HN 0.589 nan 8.230 nan 0.000 0.433 73 L N 0.224 121.469 121.223 0.036 0.000 2.083 73 L HA -0.206 4.152 4.340 0.029 0.000 0.209 73 L C 2.324 179.198 176.870 0.006 0.000 1.083 73 L CA 1.771 56.621 54.840 0.016 0.000 0.752 73 L CB -0.459 41.609 42.059 0.015 0.000 0.899 73 L HN 0.212 nan 8.230 nan 0.000 0.433 74 E N -0.539 119.668 120.200 0.012 0.000 2.072 74 E HA -0.197 4.171 4.350 0.029 0.000 0.191 74 E C 2.230 178.830 176.600 -0.001 0.000 0.985 74 E CA 1.622 58.026 56.400 0.007 0.000 0.801 74 E CB -0.180 29.528 29.700 0.014 0.000 0.750 74 E HN 0.558 nan 8.360 nan 0.000 0.452 75 I N 0.517 121.091 120.570 0.006 0.000 2.142 75 I HA -0.255 3.932 4.170 0.029 0.000 0.240 75 I C 2.334 178.421 176.117 -0.050 0.000 1.078 75 I CA 0.759 62.055 61.300 -0.006 0.000 1.343 75 I CB -0.335 37.675 38.000 0.016 0.000 1.046 75 I HN -0.012 nan 8.210 nan 0.000 0.405 76 V N 0.856 120.746 119.914 -0.039 0.000 2.282 76 V HA -0.324 3.814 4.120 0.029 0.000 0.249 76 V C 2.625 178.673 176.094 -0.076 0.000 1.057 76 V CA 1.950 64.213 62.300 -0.063 0.000 1.032 76 V CB -0.806 30.996 31.823 -0.036 0.000 0.645 76 V HN 0.368 nan 8.190 nan 0.000 0.447 77 R N -0.403 120.068 120.500 -0.049 0.000 2.105 77 R HA -0.175 4.182 4.340 0.029 0.000 0.239 77 R C 2.712 178.972 176.300 -0.067 0.000 1.135 77 R CA 1.696 57.768 56.100 -0.046 0.000 0.967 77 R CB -0.497 29.790 30.300 -0.023 0.000 0.861 77 R HN 0.524 nan 8.270 nan 0.000 0.442 78 S N 0.566 116.225 115.700 -0.069 0.000 2.356 78 S HA -0.108 4.379 4.470 0.029 0.000 0.223 78 S C 1.929 176.445 174.600 -0.139 0.000 1.032 78 S CA 1.084 59.238 58.200 -0.077 0.000 1.005 78 S CB -0.108 63.061 63.200 -0.052 0.000 0.867 78 S HN 0.214 nan 8.310 nan 0.000 0.449 79 I N 1.290 121.727 120.570 -0.221 0.000 2.179 79 I HA -0.176 4.011 4.170 0.029 0.000 0.242 79 I C 2.640 178.578 176.117 -0.297 0.000 1.088 79 I CA 1.612 62.673 61.300 -0.397 0.000 1.357 79 I CB -0.398 37.208 38.000 -0.655 0.000 1.051 79 I HN 0.403 nan 8.210 nan 0.000 0.409 80 E N 0.695 120.772 120.200 -0.204 0.000 2.031 80 E HA -0.229 4.139 4.350 0.029 0.000 0.193 80 E C 1.806 178.313 176.600 -0.155 0.000 0.994 80 E CA 1.485 57.788 56.400 -0.163 0.000 0.800 80 E CB -0.134 29.500 29.700 -0.111 0.000 0.752 80 E HN 0.451 nan 8.360 nan 0.000 0.447 81 D N 0.421 120.751 120.400 -0.116 0.000 2.116 81 D HA -0.137 4.520 4.640 0.029 0.000 0.193 81 D C 2.121 178.379 176.300 -0.070 0.000 0.998 81 D CA 1.156 55.109 54.000 -0.079 0.000 0.836 81 D CB -0.432 40.341 40.800 -0.046 0.000 0.951 81 D HN -0.025 nan 8.370 nan 0.000 0.449 82 S N 0.020 115.670 115.700 -0.083 0.000 2.359 82 S HA -0.138 4.349 4.470 0.029 0.000 0.224 82 S C 2.153 176.711 174.600 -0.069 0.000 1.035 82 S CA 1.588 59.747 58.200 -0.068 0.000 1.018 82 S CB -0.538 62.611 63.200 -0.086 0.000 0.876 82 S HN 0.319 nan 8.310 nan 0.000 0.448 83 T N 2.285 116.776 114.554 -0.105 0.000 2.684 83 T HA -0.093 4.274 4.350 0.029 0.000 0.267 83 T C 1.861 176.520 174.700 -0.068 0.000 1.036 83 T CA 1.126 63.174 62.100 -0.087 0.000 1.148 83 T CB -0.236 68.569 68.868 -0.105 0.000 0.863 83 T HN 0.351 nan 8.240 nan 0.000 0.436 84 R N 0.415 120.861 120.500 -0.091 0.000 2.152 84 R HA -0.045 4.312 4.340 0.029 0.000 0.232 84 R C 2.524 178.834 176.300 0.016 0.000 1.117 84 R CA 1.389 57.447 56.100 -0.070 0.000 0.981 84 R CB -0.442 29.770 30.300 -0.145 0.000 0.870 84 R HN 0.334 nan 8.270 nan 0.000 0.451 85 T N 0.991 115.560 114.554 0.025 0.000 2.937 85 T HA 0.070 4.437 4.350 0.029 0.000 0.260 85 T C 1.823 176.613 174.700 0.149 0.000 1.051 85 T CA 0.597 62.746 62.100 0.081 0.000 1.141 85 T CB 0.091 68.989 68.868 0.051 0.000 0.879 85 T HN 0.093 nan 8.240 nan 0.000 0.459 86 L N 0.163 121.425 121.223 0.065 0.000 2.156 86 L HA 0.194 4.551 4.340 0.029 0.000 0.208 86 L C 1.324 178.184 176.870 -0.016 0.000 1.095 86 L CA 1.069 55.917 54.840 0.013 0.000 0.770 86 L CB -0.083 41.944 42.059 -0.054 0.000 0.914 86 L HN 0.189 nan 8.230 nan 0.000 0.439 87 L N -0.691 120.563 121.223 0.052 0.000 3.366 87 L HA 0.191 4.549 4.340 0.029 0.000 0.304 87 L C 0.364 177.334 176.870 0.167 0.000 1.292 87 L CA -0.305 54.552 54.840 0.029 0.000 1.012 87 L CB 0.411 42.398 42.059 -0.120 0.000 1.414 87 L HN 0.019 nan 8.230 nan 0.000 0.603 88 K N 1.110 121.687 120.400 0.295 0.000 2.569 88 K HA 0.093 4.430 4.320 0.029 0.000 0.280 88 K C 1.260 177.959 176.600 0.165 0.000 0.984 88 K CA 1.518 57.907 56.287 0.169 0.000 1.064 88 K CB 0.350 32.876 32.500 0.043 0.000 0.866 88 K HN 0.330 nan 8.250 nan 0.000 0.492 89 G N 2.632 111.492 108.800 0.101 0.000 2.308 89 G HA2 -0.208 3.770 3.960 0.029 0.000 0.221 89 G HA3 -0.208 3.770 3.960 0.029 0.000 0.221 89 G C -0.253 174.706 174.900 0.099 0.000 1.032 89 G CA -0.014 45.141 45.100 0.092 0.000 0.623 89 G HN 0.658 nan 8.290 nan 0.000 0.506 90 E N 1.107 121.354 120.200 0.079 0.000 2.425 90 E HA 0.219 4.587 4.350 0.029 0.000 0.258 90 E C 0.945 177.636 176.600 0.152 0.000 1.151 90 E CA -0.442 55.992 56.400 0.055 0.000 0.958 90 E CB 0.309 29.884 29.700 -0.210 0.000 0.968 90 E HN 0.533 nan 8.360 nan 0.000 0.451 91 R N 1.975 122.667 120.500 0.320 0.000 2.502 91 R HA -0.143 4.214 4.340 0.029 0.000 0.292 91 R C 0.209 176.712 176.300 0.338 0.000 0.998 91 R CA 0.366 56.645 56.100 0.297 0.000 1.056 91 R CB -0.130 30.351 30.300 0.303 0.000 0.939 91 R HN 0.434 nan 8.270 nan 0.000 0.411 92 N N 3.355 122.184 118.700 0.214 0.000 2.725 92 N HA -0.263 4.495 4.740 0.029 0.000 0.249 92 N C -1.003 174.574 175.510 0.111 0.000 1.103 92 N CA 1.347 54.522 53.050 0.209 0.000 0.707 92 N CB -1.146 37.423 38.487 0.136 0.000 1.043 92 N HN 0.895 nan 8.380 nan 0.000 0.553 93 N N -1.657 117.115 118.700 0.121 0.000 2.708 93 N HA -0.225 4.532 4.740 0.029 0.000 0.249 93 N C 1.053 176.541 175.510 -0.036 0.000 1.097 93 N CA 2.004 55.077 53.050 0.038 0.000 0.710 93 N CB -1.441 37.044 38.487 -0.004 0.000 1.032 93 N HN 1.071 nan 8.380 nan 0.000 0.551 94 G N -0.738 108.014 108.800 -0.080 0.000 2.213 94 G HA2 -0.305 3.673 3.960 0.029 0.000 0.236 94 G HA3 -0.305 3.673 3.960 0.029 0.000 0.236 94 G C 0.172 175.063 174.900 -0.016 0.000 0.991 94 G CA 0.139 45.095 45.100 -0.240 0.000 0.629 94 G HN 0.433 nan 8.290 nan 0.000 0.517 95 I N 2.668 123.258 120.570 0.034 0.000 2.578 95 I HA 0.315 4.502 4.170 0.029 0.000 0.286 95 I C 1.898 178.097 176.117 0.138 0.000 1.126 95 I CA 0.734 62.037 61.300 0.004 0.000 1.380 95 I CB 0.897 38.777 38.000 -0.199 0.000 1.408 95 I HN 0.143 nan 8.210 nan 0.000 0.532 96 G N 7.137 115.999 108.800 0.104 0.000 2.430 96 G HA2 0.049 4.027 3.960 0.029 0.000 0.216 96 G HA3 0.049 4.027 3.960 0.029 0.000 0.216 96 G C 0.267 175.324 174.900 0.262 0.000 1.146 96 G CA 0.460 45.651 45.100 0.151 0.000 0.793 96 G HN 0.655 nan 8.290 nan 0.000 0.537 97 F N -3.538 116.516 119.950 0.173 0.000 2.842 97 F HA 0.577 5.134 4.527 0.051 0.000 0.319 97 F C -3.208 172.733 175.800 0.234 0.000 1.159 97 F CA -2.667 55.439 58.000 0.176 0.000 0.902 97 F CB 0.287 39.355 39.000 0.114 0.000 1.311 97 F HN -0.284 nan 8.300 nan 0.000 0.453 98 P HA 0.287 nan 4.420 nan 0.000 0.268 98 P C -0.783 176.655 177.300 0.231 0.000 1.208 98 P CA 0.115 63.302 63.100 0.146 0.000 0.777 98 P CB 0.610 32.039 31.700 -0.452 0.000 0.875 99 A N 3.001 125.900 122.820 0.131 0.000 2.376 99 A HA 0.496 4.834 4.320 0.029 0.000 0.298 99 A C 0.903 178.614 177.584 0.212 0.000 1.271 99 A CA -0.057 52.078 52.037 0.163 0.000 0.926 99 A CB -0.721 18.278 19.000 -0.002 0.000 1.141 99 A HN 0.604 nan 8.150 nan 0.000 0.539 100 G N 2.502 111.499 108.800 0.329 0.000 2.406 100 G HA2 0.475 4.452 3.960 0.029 0.000 0.251 100 G HA3 0.475 4.452 3.960 0.029 0.000 0.251 100 G C 0.077 175.084 174.900 0.177 0.000 1.271 100 G CA -0.356 44.925 45.100 0.303 0.000 0.859 100 G HN 0.582 nan 8.290 nan 0.000 0.540 101 M N 2.552 122.274 119.600 0.205 0.000 2.634 101 M HA 0.209 4.707 4.480 0.029 0.000 0.211 101 M C -0.112 176.289 176.300 0.169 0.000 1.019 101 M CA -0.489 54.903 55.300 0.153 0.000 0.834 101 M CB 0.621 33.328 32.600 0.178 0.000 1.376 101 M HN 0.267 nan 8.290 nan 0.000 0.465 102 S N 2.494 118.239 115.700 0.075 0.000 2.416 102 S HA 0.493 4.980 4.470 0.029 0.000 0.287 102 S C -0.091 174.471 174.600 -0.063 0.000 1.139 102 S CA -0.416 57.794 58.200 0.016 0.000 1.058 102 S CB 0.746 63.963 63.200 0.030 0.000 0.967 102 S HN 0.601 nan 8.310 nan 0.000 0.495 103 M N 4.887 124.411 119.600 -0.127 0.000 2.209 103 M HA 0.323 4.820 4.480 0.029 0.000 0.355 103 M C 0.671 176.899 176.300 -0.121 0.000 1.171 103 M CA 0.339 55.565 55.300 -0.124 0.000 1.069 103 M CB 0.178 32.682 32.600 -0.160 0.000 1.622 103 M HN 0.699 nan 8.290 nan 0.000 0.459 104 N N 0.727 119.371 118.700 -0.094 0.000 1.911 104 N HA -0.296 4.461 4.740 0.029 0.000 0.160 104 N C 0.786 176.237 175.510 -0.098 0.000 0.585 104 N CA 2.303 55.298 53.050 -0.092 0.000 1.293 104 N CB -1.508 36.922 38.487 -0.094 0.000 1.355 104 N HN 0.837 nan 8.380 nan 0.000 0.425 105 S N -0.315 115.318 115.700 -0.111 0.000 2.528 105 S HA 0.140 4.627 4.470 0.029 0.000 0.219 105 S C 1.132 175.663 174.600 -0.116 0.000 0.985 105 S CA 0.443 58.576 58.200 -0.112 0.000 0.914 105 S CB -0.267 62.863 63.200 -0.116 0.000 0.776 105 S HN 0.697 nan 8.310 nan 0.000 0.526 106 C N 2.555 121.778 119.300 -0.128 0.000 2.627 106 C HA 0.741 5.218 4.460 0.029 0.000 0.404 106 C C 1.760 176.687 174.990 -0.106 0.000 1.340 106 C CA -0.041 58.899 59.018 -0.130 0.000 1.758 106 C CB -0.514 27.123 27.740 -0.171 0.000 2.501 106 C HN 0.614 nan 8.230 nan 0.000 0.588 107 A N 4.775 127.509 122.820 -0.143 0.000 1.903 107 A HA 0.614 4.952 4.320 0.029 0.000 0.213 107 A C 1.034 178.554 177.584 -0.105 0.000 1.185 107 A CA 1.116 53.051 52.037 -0.169 0.000 0.628 107 A CB -0.217 18.543 19.000 -0.399 0.000 0.830 107 A HN 1.759 nan 8.150 nan 0.000 0.446 108 A N -3.643 119.064 122.820 -0.189 0.000 2.601 108 A HA 0.580 4.918 4.320 0.029 0.000 0.291 108 A C 0.051 177.533 177.584 -0.169 0.000 1.075 108 A CA 0.168 52.088 52.037 -0.194 0.000 0.671 108 A CB -0.194 18.526 19.000 -0.466 0.000 1.277 108 A HN 0.780 nan 8.150 nan 0.000 0.417 109 H N -2.404 116.553 119.070 -0.187 0.000 3.022 109 H HA -0.212 4.317 4.556 -0.046 0.000 0.258 109 H C -0.676 174.405 175.328 -0.412 0.000 1.212 109 H CA 1.190 56.907 56.048 -0.552 0.000 1.126 109 H CB -1.435 28.042 29.762 -0.474 0.000 1.267 109 H HN 0.695 nan 8.280 nan 0.000 0.345 110 Y N 1.123 121.379 120.300 -0.073 0.000 2.320 110 Y HA 0.506 5.068 4.550 0.019 0.000 0.334 110 Y C 0.300 176.308 175.900 0.181 0.000 1.055 110 Y CA 0.382 58.503 58.100 0.036 0.000 1.143 110 Y CB 1.750 40.216 38.460 0.010 0.000 1.193 110 Y HN 0.174 nan 8.280 nan 0.000 0.477 111 T N 3.959 118.331 114.554 -0.304 0.000 2.787 111 T HA 0.473 4.840 4.350 0.029 0.000 0.297 111 T C -1.508 172.907 174.700 -0.476 0.000 1.221 111 T CA -0.605 61.359 62.100 -0.227 0.000 1.006 111 T CB 0.771 69.633 68.868 -0.010 0.000 1.328 111 T HN 0.377 nan 8.240 nan 0.000 0.509 112 V N 3.789 123.572 119.914 -0.218 0.000 2.637 112 V HA 0.341 4.479 4.120 0.029 0.000 0.296 112 V C 0.400 176.410 176.094 -0.140 0.000 1.046 112 V CA -0.317 61.889 62.300 -0.156 0.000 1.066 112 V CB 0.785 32.578 31.823 -0.049 0.000 0.968 112 V HN 0.700 nan 8.190 nan 0.000 0.483 113 N N 4.183 122.822 118.700 -0.102 0.000 2.384 113 N HA 0.517 5.275 4.740 0.029 0.000 0.301 113 N C -2.721 172.778 175.510 -0.019 0.000 1.133 113 N CA -1.859 51.162 53.050 -0.049 0.000 0.853 113 N CB 1.735 40.208 38.487 -0.023 0.000 1.241 113 N HN 0.321 nan 8.380 nan 0.000 0.502 114 P HA 0.130 nan 4.420 nan 0.000 0.267 114 P C 0.709 178.013 177.300 0.007 0.000 1.200 114 P CA 0.590 63.692 63.100 0.003 0.000 0.772 114 P CB 0.463 32.168 31.700 0.008 0.000 0.855 115 G N 1.078 109.883 108.800 0.008 0.000 2.284 115 G HA2 -0.248 3.729 3.960 0.029 0.000 0.247 115 G HA3 -0.248 3.729 3.960 0.029 0.000 0.247 115 G C 0.135 175.044 174.900 0.016 0.000 1.012 115 G CA -0.169 44.938 45.100 0.012 0.000 0.618 115 G HN 0.562 nan 8.290 nan 0.000 0.521 116 E N 0.946 121.156 120.200 0.017 0.000 2.390 116 E HA 0.474 4.841 4.350 0.029 0.000 0.261 116 E C 0.625 177.242 176.600 0.028 0.000 1.076 116 E CA -0.058 56.359 56.400 0.027 0.000 0.905 116 E CB 0.477 30.197 29.700 0.033 0.000 0.984 116 E HN 0.564 nan 8.360 nan 0.000 0.427 117 Q N 1.042 120.862 119.800 0.033 0.000 2.199 117 Q HA 0.149 4.506 4.340 0.029 0.000 0.232 117 Q C -0.766 175.256 176.000 0.037 0.000 0.969 117 Q CA -0.853 54.968 55.803 0.030 0.000 0.925 117 Q CB 0.803 29.556 28.738 0.024 0.000 1.198 117 Q HN 0.408 nan 8.270 nan 0.000 0.494 118 D N 1.088 121.506 120.400 0.031 0.000 2.455 118 D HA 0.069 4.726 4.640 0.029 0.000 0.241 118 D C -0.460 175.864 176.300 0.040 0.000 1.138 118 D CA 0.591 54.612 54.000 0.034 0.000 0.877 118 D CB 0.538 41.352 40.800 0.024 0.000 1.187 118 D HN 0.263 nan 8.370 nan 0.000 0.451 119 I N 2.654 123.256 120.570 0.053 0.000 2.339 119 I HA 0.157 4.344 4.170 0.029 0.000 0.290 119 I C 0.060 176.201 176.117 0.039 0.000 0.994 119 I CA -0.722 60.608 61.300 0.050 0.000 1.191 119 I CB 1.372 39.418 38.000 0.076 0.000 1.343 119 I HN -0.077 nan 8.210 nan 0.000 0.458 120 V N 6.990 126.919 119.914 0.025 0.000 2.370 120 V HA 0.226 4.364 4.120 0.029 0.000 0.279 120 V C 0.153 176.260 176.094 0.022 0.000 1.029 120 V CA -0.745 61.567 62.300 0.020 0.000 0.870 120 V CB 1.894 33.723 31.823 0.009 0.000 0.984 120 V HN 0.463 nan 8.190 nan 0.000 0.451 121 L N 7.635 128.879 121.223 0.035 0.000 2.462 121 L HA 0.308 4.666 4.340 0.029 0.000 0.272 121 L C 0.282 177.172 176.870 0.033 0.000 1.166 121 L CA 0.736 55.611 54.840 0.059 0.000 0.880 121 L CB -0.001 42.122 42.059 0.107 0.000 1.142 121 L HN 0.587 nan 8.230 nan 0.000 0.473 122 K N 3.696 124.126 120.400 0.050 0.000 2.238 122 K HA 0.261 4.598 4.320 0.029 0.000 0.239 122 K C 0.714 177.352 176.600 0.063 0.000 0.987 122 K CA -0.407 55.892 56.287 0.019 0.000 0.857 122 K CB 1.336 33.846 32.500 0.017 0.000 1.154 122 K HN 0.687 nan 8.250 nan 0.000 0.439 123 E N 0.509 120.714 120.200 0.007 0.000 2.209 123 E HA -0.229 4.138 4.350 0.029 0.000 0.196 123 E C 0.151 176.884 176.600 0.221 0.000 0.993 123 E CA 1.931 58.369 56.400 0.063 0.000 0.819 123 E CB -0.200 29.492 29.700 -0.012 0.000 0.745 123 E HN 0.616 nan 8.360 nan 0.000 0.477 124 D N 0.195 120.675 120.400 0.133 0.000 2.363 124 D HA 0.066 4.723 4.640 0.029 0.000 0.214 124 D C -0.346 176.004 176.300 0.084 0.000 1.093 124 D CA -0.388 53.677 54.000 0.109 0.000 0.837 124 D CB -0.065 40.773 40.800 0.064 0.000 0.948 124 D HN -0.039 nan 8.370 nan 0.000 0.507 125 D N 0.275 120.741 120.400 0.111 0.000 2.362 125 D HA 0.158 4.815 4.640 0.029 0.000 0.242 125 D C -0.150 176.168 176.300 0.030 0.000 1.132 125 D CA -0.133 53.905 54.000 0.064 0.000 0.907 125 D CB 1.896 42.746 40.800 0.084 0.000 1.195 125 D HN -0.134 nan 8.370 nan 0.000 0.429 126 V N 2.884 122.783 119.914 -0.025 0.000 2.325 126 V HA 0.185 4.322 4.120 0.029 0.000 0.280 126 V C -0.299 175.744 176.094 -0.086 0.000 1.016 126 V CA -0.807 61.451 62.300 -0.070 0.000 0.818 126 V CB 1.281 33.064 31.823 -0.067 0.000 1.019 126 V HN 0.271 nan 8.190 nan 0.000 0.434 127 L N 5.808 126.968 121.223 -0.105 0.000 2.272 127 L HA 0.554 4.911 4.340 0.029 0.000 0.289 127 L C 0.032 176.787 176.870 -0.191 0.000 1.032 127 L CA 0.015 54.791 54.840 -0.108 0.000 0.810 127 L CB 0.997 43.022 42.059 -0.057 0.000 1.205 127 L HN 0.485 nan 8.230 nan 0.000 0.422 128 K N 6.810 127.099 120.400 -0.184 0.000 2.267 128 K HA 0.440 4.777 4.320 0.029 0.000 0.282 128 K C -0.841 175.594 176.600 -0.274 0.000 1.078 128 K CA -0.092 56.031 56.287 -0.272 0.000 0.903 128 K CB 0.841 33.237 32.500 -0.174 0.000 1.111 128 K HN 0.590 nan 8.250 nan 0.000 0.475 129 I N 2.790 123.051 120.570 -0.515 0.000 2.304 129 I HA 0.103 4.290 4.170 0.029 0.000 0.291 129 I C -0.343 175.593 176.117 -0.302 0.000 1.018 129 I CA -0.286 60.749 61.300 -0.441 0.000 1.260 129 I CB 0.886 38.449 38.000 -0.728 0.000 1.390 129 I HN 0.514 nan 8.210 nan 0.000 0.475 130 D N 8.372 128.788 120.400 0.026 0.000 2.505 130 D HA 0.450 5.107 4.640 0.029 0.000 0.250 130 D C -1.266 175.284 176.300 0.417 0.000 1.164 130 D CA -0.174 53.940 54.000 0.191 0.000 0.870 130 D CB 1.283 42.216 40.800 0.222 0.000 1.160 130 D HN 0.270 nan 8.370 nan 0.000 0.549 131 F N 0.797 120.857 119.950 0.184 0.000 2.645 131 F HA 0.845 5.388 4.527 0.026 0.000 0.310 131 F C -0.602 175.022 175.800 -0.294 0.000 1.102 131 F CA -0.996 56.925 58.000 -0.131 0.000 0.952 131 F CB 1.430 40.331 39.000 -0.166 0.000 1.326 131 F HN 0.224 nan 8.300 nan 0.000 0.456 132 G N 0.348 108.589 108.800 -0.932 0.000 2.482 132 G HA2 0.618 4.595 3.960 0.029 0.000 0.317 132 G HA3 0.618 4.595 3.960 0.029 0.000 0.317 132 G C -1.448 173.358 174.900 -0.156 0.000 1.241 132 G CA -0.707 44.002 45.100 -0.651 0.000 0.967 132 G HN 1.009 nan 8.290 nan 0.000 0.482 133 T N -1.339 113.227 114.554 0.020 0.000 2.924 133 T HA 0.781 5.148 4.350 0.029 0.000 0.291 133 T C -0.589 174.150 174.700 0.065 0.000 1.045 133 T CA -0.855 61.275 62.100 0.052 0.000 1.015 133 T CB 1.894 70.795 68.868 0.055 0.000 1.103 133 T HN 1.128 nan 8.240 nan 0.000 0.496 134 H N -1.495 117.530 119.070 -0.075 0.000 2.996 134 H HA 0.756 5.330 4.556 0.031 0.000 0.368 134 H C -1.411 173.840 175.328 -0.128 0.000 1.185 134 H CA -0.847 55.123 56.048 -0.130 0.000 1.160 134 H CB 1.714 31.392 29.762 -0.141 0.000 1.820 134 H HN 0.676 nan 8.280 nan 0.000 0.547 135 S N 2.009 117.568 115.700 -0.236 0.000 2.552 135 S HA 0.300 4.787 4.470 0.029 0.000 0.314 135 S C -0.492 174.040 174.600 -0.112 0.000 1.099 135 S CA -0.159 57.901 58.200 -0.234 0.000 1.070 135 S CB 0.359 63.438 63.200 -0.201 0.000 0.998 135 S HN 0.970 nan 8.310 nan 0.000 0.474 136 D N 3.498 123.889 120.400 -0.015 0.000 2.751 136 D HA -0.173 4.484 4.640 0.029 0.000 0.233 136 D C 0.985 177.044 176.300 -0.402 0.000 1.149 136 D CA 2.419 56.425 54.000 0.011 0.000 0.682 136 D CB -1.254 39.550 40.800 0.008 0.000 1.068 136 D HN 1.364 nan 8.370 nan 0.000 0.429 137 G N -0.630 107.786 108.800 -0.641 0.000 2.199 137 G HA2 -0.382 3.595 3.960 0.029 0.000 0.254 137 G HA3 -0.382 3.595 3.960 0.029 0.000 0.254 137 G C 0.380 174.864 174.900 -0.695 0.000 0.982 137 G CA 0.290 44.393 45.100 -1.662 0.000 0.632 137 G HN 0.483 nan 8.290 nan 0.000 0.529 138 R N 0.689 120.948 120.500 -0.401 0.000 2.325 138 R HA 0.566 4.923 4.340 0.029 0.000 0.323 138 R C 0.560 176.668 176.300 -0.320 0.000 1.177 138 R CA -0.162 55.693 56.100 -0.408 0.000 1.018 138 R CB -0.184 29.901 30.300 -0.358 0.000 1.070 138 R HN 0.428 nan 8.270 nan 0.000 0.495 139 I N 3.732 124.120 120.570 -0.302 0.000 2.325 139 I HA 0.198 4.386 4.170 0.029 0.000 0.291 139 I C 0.107 176.146 176.117 -0.129 0.000 1.019 139 I CA -0.291 60.944 61.300 -0.110 0.000 1.302 139 I CB 0.915 38.922 38.000 0.012 0.000 1.401 139 I HN 0.189 nan 8.210 nan 0.000 0.485 140 M N 5.658 125.210 119.600 -0.080 0.000 2.077 140 M HA 0.234 4.731 4.480 0.029 0.000 0.348 140 M C -0.553 175.723 176.300 -0.039 0.000 1.252 140 M CA -0.443 54.797 55.300 -0.099 0.000 1.096 140 M CB 0.539 33.053 32.600 -0.144 0.000 1.568 140 M HN 0.374 nan 8.290 nan 0.000 0.456 141 D N 2.186 122.596 120.400 0.018 0.000 2.349 141 D HA 0.518 5.176 4.640 0.029 0.000 0.232 141 D C -1.262 175.024 176.300 -0.024 0.000 1.071 141 D CA 0.178 54.281 54.000 0.171 0.000 0.832 141 D CB 1.123 42.097 40.800 0.290 0.000 1.086 141 D HN 0.542 nan 8.370 nan 0.000 0.504 142 S N 1.920 117.562 115.700 -0.097 0.000 2.537 142 S HA 0.865 5.352 4.470 0.029 0.000 0.270 142 S C -1.793 172.853 174.600 0.077 0.000 1.142 142 S CA -0.404 57.701 58.200 -0.158 0.000 0.870 142 S CB 1.172 64.004 63.200 -0.613 0.000 1.112 142 S HN 0.662 nan 8.310 nan 0.000 0.466 143 A N 2.404 125.273 122.820 0.081 0.000 2.594 143 A HA 0.933 5.270 4.320 0.029 0.000 0.295 143 A C -1.351 176.037 177.584 -0.326 0.000 1.071 143 A CA -0.692 51.296 52.037 -0.082 0.000 0.685 143 A CB 0.898 19.798 19.000 -0.167 0.000 1.285 143 A HN 1.560 nan 8.150 nan 0.000 0.405 144 F N -1.417 118.127 119.950 -0.677 0.000 2.789 144 F HA 0.900 5.447 4.527 0.034 0.000 0.319 144 F C -0.537 174.692 175.800 -0.951 0.000 1.168 144 F CA -0.794 56.426 58.000 -1.301 0.000 0.934 144 F CB 1.319 39.550 39.000 -1.283 0.000 1.375 144 F HN 0.430 nan 8.300 nan 0.000 0.480 145 T N 1.460 115.501 114.554 -0.855 0.000 2.861 145 T HA 0.632 5.000 4.350 0.029 0.000 0.287 145 T C -1.271 173.339 174.700 -0.150 0.000 1.003 145 T CA -0.629 61.174 62.100 -0.495 0.000 0.977 145 T CB 1.929 70.525 68.868 -0.452 0.000 0.996 145 T HN 0.594 nan 8.240 nan 0.000 0.448 146 V N 2.427 122.238 119.914 -0.173 0.000 2.435 146 V HA 0.894 5.031 4.120 0.029 0.000 0.290 146 V C 0.036 175.906 176.094 -0.374 0.000 1.030 146 V CA -0.422 61.753 62.300 -0.208 0.000 0.881 146 V CB 1.101 32.837 31.823 -0.144 0.000 0.983 146 V HN 1.152 nan 8.190 nan 0.000 0.445 147 A N 3.446 125.938 122.820 -0.546 0.000 2.609 147 A HA 0.872 5.209 4.320 0.029 0.000 0.291 147 A C -0.918 176.242 177.584 -0.707 0.000 1.096 147 A CA -0.322 51.388 52.037 -0.545 0.000 0.684 147 A CB 1.317 20.201 19.000 -0.193 0.000 1.282 147 A HN 0.595 nan 8.150 nan 0.000 0.412 148 F N -0.093 119.881 119.950 0.039 0.000 2.831 148 F HA 0.305 4.850 4.527 0.029 0.000 0.334 148 F C 0.686 176.507 175.800 0.035 0.000 1.071 148 F CA 0.071 58.093 58.000 0.038 0.000 1.172 148 F CB 0.649 39.668 39.000 0.032 0.000 1.054 148 F HN 0.344 nan 8.300 nan 0.000 0.572 149 K N 1.373 121.865 120.400 0.153 0.000 2.185 149 K HA 0.178 4.515 4.320 0.029 0.000 0.269 149 K C 0.675 177.321 176.600 0.076 0.000 0.987 149 K CA -0.491 55.863 56.287 0.112 0.000 0.865 149 K CB 1.639 34.198 32.500 0.097 0.000 1.090 149 K HN -0.133 nan 8.250 nan 0.000 0.450 150 E N 1.860 122.103 120.200 0.073 0.000 2.153 150 E HA -0.204 4.163 4.350 0.029 0.000 0.194 150 E C 1.327 177.962 176.600 0.059 0.000 0.988 150 E CA 1.208 57.645 56.400 0.060 0.000 0.811 150 E CB -0.028 29.705 29.700 0.056 0.000 0.746 150 E HN 0.646 nan 8.360 nan 0.000 0.466 151 N N 0.818 119.555 118.700 0.063 0.000 2.453 151 N HA -0.155 4.602 4.740 0.029 0.000 0.183 151 N C 1.769 177.322 175.510 0.072 0.000 1.041 151 N CA 0.639 53.730 53.050 0.067 0.000 0.900 151 N CB -0.402 38.127 38.487 0.071 0.000 0.961 151 N HN 0.243 nan 8.380 nan 0.000 0.443 152 L N 0.231 121.491 121.223 0.062 0.000 2.509 152 L HA 0.112 4.470 4.340 0.029 0.000 0.222 152 L C 2.487 179.386 176.870 0.049 0.000 1.123 152 L CA 0.188 55.060 54.840 0.054 0.000 0.856 152 L CB -0.322 41.757 42.059 0.033 0.000 0.985 152 L HN 0.143 nan 8.230 nan 0.000 0.456 153 E N 1.293 121.523 120.200 0.050 0.000 2.086 153 E HA -0.255 4.112 4.350 0.029 0.000 0.200 153 E C -0.637 175.991 176.600 0.047 0.000 1.012 153 E CA 1.883 58.310 56.400 0.045 0.000 0.812 153 E CB -0.566 29.163 29.700 0.048 0.000 0.743 153 E HN 0.280 nan 8.360 nan 0.000 0.453 154 P HA -0.183 nan 4.420 nan 0.000 0.217 154 P C 1.376 178.695 177.300 0.031 0.000 1.148 154 P CA 0.996 64.172 63.100 0.127 0.000 0.834 154 P CB -0.052 31.759 31.700 0.186 0.000 0.783 155 L N -1.836 119.407 121.223 0.033 0.000 2.156 155 L HA -0.080 4.277 4.340 0.029 0.000 0.208 155 L C 1.936 178.789 176.870 -0.030 0.000 1.095 155 L CA 1.742 56.583 54.840 0.001 0.000 0.770 155 L CB -1.124 40.950 42.059 0.024 0.000 0.914 155 L HN -0.156 nan 8.230 nan 0.000 0.439 156 L N -1.582 119.643 121.223 0.005 0.000 2.072 156 L HA -0.079 4.278 4.340 0.029 0.000 0.205 156 L C 2.427 179.274 176.870 -0.038 0.000 1.079 156 L CA 1.178 56.069 54.840 0.085 0.000 0.752 156 L CB -0.832 41.309 42.059 0.136 0.000 0.906 156 L HN 0.033 nan 8.230 nan 0.000 0.436 157 V N -0.175 119.654 119.914 -0.141 0.000 2.287 157 V HA -0.335 3.802 4.120 0.029 0.000 0.248 157 V C 2.729 178.492 176.094 -0.551 0.000 1.053 157 V CA 1.677 63.815 62.300 -0.270 0.000 1.027 157 V CB -1.279 30.466 31.823 -0.130 0.000 0.646 157 V HN 0.495 nan 8.190 nan 0.000 0.447 158 A N 0.223 122.561 122.820 -0.804 0.000 1.873 158 A HA -0.241 4.096 4.320 0.029 0.000 0.218 158 A C 2.456 179.806 177.584 -0.391 0.000 1.193 158 A CA 2.710 54.164 52.037 -0.971 0.000 0.629 158 A CB -1.025 17.625 19.000 -0.584 0.000 0.826 158 A HN 0.614 nan 8.150 nan 0.000 0.447 159 A N -1.011 121.699 122.820 -0.183 0.000 1.877 159 A HA -0.170 4.167 4.320 0.029 0.000 0.216 159 A C 2.305 179.863 177.584 -0.044 0.000 1.186 159 A CA 1.699 53.718 52.037 -0.031 0.000 0.620 159 A CB -0.560 18.503 19.000 0.105 0.000 0.822 159 A HN 0.446 nan 8.150 nan 0.000 0.443 160 R N -0.255 120.119 120.500 -0.211 0.000 2.082 160 R HA -0.153 4.205 4.340 0.029 0.000 0.234 160 R C 1.871 178.028 176.300 -0.239 0.000 1.136 160 R CA 1.911 57.712 56.100 -0.498 0.000 0.935 160 R CB -0.446 29.387 30.300 -0.779 0.000 0.842 160 R HN 0.512 nan 8.270 nan 0.000 0.430 161 E N -0.789 119.288 120.200 -0.204 0.000 2.150 161 E HA -0.083 4.284 4.350 0.029 0.000 0.193 161 E C 1.863 178.435 176.600 -0.047 0.000 0.985 161 E CA 1.106 57.450 56.400 -0.094 0.000 0.814 161 E CB -0.425 29.260 29.700 -0.026 0.000 0.752 161 E HN 0.553 nan 8.360 nan 0.000 0.466 162 G N 0.496 109.260 108.800 -0.061 0.000 2.418 162 G HA2 -0.236 3.742 3.960 0.029 0.000 0.217 162 G HA3 -0.236 3.742 3.960 0.029 0.000 0.217 162 G C 1.709 176.607 174.900 -0.003 0.000 1.158 162 G CA 1.310 46.401 45.100 -0.014 0.000 0.771 162 G HN 0.243 nan 8.290 nan 0.000 0.545 163 T N 0.721 115.273 114.554 -0.003 0.000 2.857 163 T HA -0.006 4.361 4.350 0.029 0.000 0.266 163 T C 2.276 176.991 174.700 0.025 0.000 1.048 163 T CA 1.136 63.252 62.100 0.027 0.000 1.139 163 T CB -0.046 68.864 68.868 0.070 0.000 0.874 163 T HN 0.174 nan 8.240 nan 0.000 0.455 164 E N 1.099 121.299 120.200 0.001 0.000 2.077 164 E HA -0.074 4.294 4.350 0.029 0.000 0.193 164 E C 2.473 179.048 176.600 -0.041 0.000 0.989 164 E CA 1.158 57.546 56.400 -0.021 0.000 0.800 164 E CB -0.776 28.900 29.700 -0.040 0.000 0.746 164 E HN 0.402 nan 8.360 nan 0.000 0.452 165 T N 0.531 115.069 114.554 -0.027 0.000 2.746 165 T HA -0.120 4.248 4.350 0.029 0.000 0.267 165 T C 1.862 176.543 174.700 -0.031 0.000 1.039 165 T CA 1.449 63.533 62.100 -0.027 0.000 1.142 165 T CB -0.577 68.289 68.868 -0.003 0.000 0.866 165 T HN 0.390 nan 8.240 nan 0.000 0.444 166 G N 1.313 110.103 108.800 -0.017 0.000 2.469 166 G HA2 -0.188 3.789 3.960 0.029 0.000 0.219 166 G HA3 -0.188 3.789 3.960 0.029 0.000 0.219 166 G C 1.509 176.382 174.900 -0.046 0.000 1.150 166 G CA 0.699 45.787 45.100 -0.020 0.000 0.763 166 G HN 0.508 nan 8.290 nan 0.000 0.561 167 I N -0.188 120.355 120.570 -0.045 0.000 2.353 167 I HA -0.058 4.129 4.170 0.029 0.000 0.248 167 I C 2.735 178.779 176.117 -0.121 0.000 1.119 167 I CA 0.817 62.074 61.300 -0.073 0.000 1.417 167 I CB -0.065 37.897 38.000 -0.063 0.000 1.078 167 I HN -0.016 nan 8.210 nan 0.000 0.421 168 K N 0.780 121.104 120.400 -0.125 0.000 2.063 168 K HA -0.093 4.244 4.320 0.029 0.000 0.208 168 K C 2.271 178.807 176.600 -0.106 0.000 1.048 168 K CA 1.452 57.655 56.287 -0.140 0.000 0.928 168 K CB -0.490 31.942 32.500 -0.113 0.000 0.713 168 K HN 0.111 nan 8.250 nan 0.000 0.442 169 S N 0.219 115.868 115.700 -0.085 0.000 2.414 169 S HA 0.013 4.500 4.470 0.029 0.000 0.227 169 S C 0.433 174.975 174.600 -0.097 0.000 1.022 169 S CA -0.225 57.930 58.200 -0.076 0.000 0.958 169 S CB -0.157 63.009 63.200 -0.057 0.000 0.797 169 S HN 0.233 nan 8.310 nan 0.000 0.493 170 L N 1.987 123.138 121.223 -0.120 0.000 2.640 170 L HA 0.354 4.711 4.340 0.029 0.000 0.280 170 L C 0.321 177.097 176.870 -0.157 0.000 1.229 170 L CA 0.896 55.632 54.840 -0.174 0.000 0.919 170 L CB -0.271 41.670 42.059 -0.197 0.000 1.168 170 L HN 0.169 nan 8.230 nan 0.000 0.496 171 G N 3.268 111.964 108.800 -0.174 0.000 2.579 171 G HA2 0.444 4.421 3.960 0.029 0.000 0.292 171 G HA3 0.444 4.421 3.960 0.029 0.000 0.292 171 G C -1.547 173.274 174.900 -0.131 0.000 1.484 171 G CA -0.667 44.357 45.100 -0.127 0.000 0.813 171 G HN 0.479 nan 8.290 nan 0.000 0.515 172 V N 1.383 121.237 119.914 -0.101 0.000 2.585 172 V HA 0.253 4.391 4.120 0.029 0.000 0.296 172 V C 0.934 176.987 176.094 -0.067 0.000 1.035 172 V CA 1.168 63.418 62.300 -0.084 0.000 1.084 172 V CB 0.961 32.742 31.823 -0.071 0.000 0.953 172 V HN 0.965 nan 8.190 nan 0.000 0.483 173 D N 1.426 121.790 120.400 -0.060 0.000 3.028 173 D HA -0.150 4.507 4.640 0.029 0.000 0.207 173 D C 0.028 176.298 176.300 -0.050 0.000 1.100 173 D CA 0.995 54.968 54.000 -0.046 0.000 0.995 173 D CB -1.089 39.691 40.800 -0.035 0.000 1.108 173 D HN 0.399 nan 8.370 nan 0.000 0.421 174 V N 1.084 120.956 119.914 -0.070 0.000 2.555 174 V HA 0.117 4.254 4.120 0.029 0.000 0.286 174 V C 1.200 177.255 176.094 -0.065 0.000 1.044 174 V CA 0.048 62.307 62.300 -0.068 0.000 1.026 174 V CB 1.113 32.884 31.823 -0.087 0.000 0.981 174 V HN 0.025 nan 8.190 nan 0.000 0.480 175 R N 3.223 123.695 120.500 -0.046 0.000 2.438 175 R HA 0.164 4.521 4.340 0.029 0.000 0.287 175 R C 1.355 177.631 176.300 -0.040 0.000 1.077 175 R CA -0.184 55.894 56.100 -0.037 0.000 1.034 175 R CB 0.870 31.155 30.300 -0.024 0.000 0.993 175 R HN 0.722 nan 8.270 nan 0.000 0.459 176 V N 0.615 120.506 119.914 -0.038 0.000 2.380 176 V HA -0.309 3.828 4.120 0.029 0.000 0.251 176 V C 2.292 178.378 176.094 -0.012 0.000 1.063 176 V CA 1.867 64.148 62.300 -0.032 0.000 1.055 176 V CB -1.163 30.645 31.823 -0.025 0.000 0.657 176 V HN 1.028 nan 8.190 nan 0.000 0.455 177 C N -0.061 119.234 119.300 -0.007 0.000 2.419 177 C HA -0.083 4.394 4.460 0.029 0.000 0.281 177 C C 2.224 177.216 174.990 0.003 0.000 1.336 177 C CA 0.889 59.910 59.018 0.005 0.000 1.770 177 C CB -1.540 26.203 27.740 0.004 0.000 1.929 177 C HN 0.577 nan 8.230 nan 0.000 0.509 178 D N 1.481 121.876 120.400 -0.009 0.000 2.149 178 D HA 0.031 4.688 4.640 0.029 0.000 0.201 178 D C 2.092 178.384 176.300 -0.012 0.000 0.972 178 D CA 1.108 55.102 54.000 -0.011 0.000 0.835 178 D CB -0.348 40.441 40.800 -0.019 0.000 0.966 178 D HN 0.576 nan 8.370 nan 0.000 0.476 179 I N 0.955 121.512 120.570 -0.020 0.000 2.127 179 I HA -0.181 4.006 4.170 0.029 0.000 0.241 179 I C 2.596 178.716 176.117 0.005 0.000 1.075 179 I CA 1.462 62.750 61.300 -0.019 0.000 1.334 179 I CB -0.665 37.314 38.000 -0.036 0.000 1.040 179 I HN 0.010 nan 8.210 nan 0.000 0.405 180 G N 0.704 109.516 108.800 0.020 0.000 2.476 180 G HA2 -0.314 3.663 3.960 0.029 0.000 0.218 180 G HA3 -0.314 3.663 3.960 0.029 0.000 0.218 180 G C 1.789 176.709 174.900 0.034 0.000 1.164 180 G CA 0.962 46.087 45.100 0.041 0.000 0.768 180 G HN 0.297 nan 8.290 nan 0.000 0.560 181 R N 0.338 120.852 120.500 0.023 0.000 2.083 181 R HA -0.121 4.237 4.340 0.029 0.000 0.237 181 R C 2.093 178.404 176.300 0.019 0.000 1.137 181 R CA 1.919 58.031 56.100 0.021 0.000 0.951 181 R CB -0.356 29.952 30.300 0.013 0.000 0.851 181 R HN 0.236 nan 8.270 nan 0.000 0.434 182 D N 0.424 120.831 120.400 0.012 0.000 2.117 182 D HA -0.153 4.504 4.640 0.029 0.000 0.197 182 D C 1.971 178.283 176.300 0.021 0.000 0.987 182 D CA 1.273 55.279 54.000 0.010 0.000 0.829 182 D CB -0.189 40.610 40.800 -0.003 0.000 0.961 182 D HN 0.339 nan 8.370 nan 0.000 0.460 183 I N 0.844 121.429 120.570 0.024 0.000 2.179 183 I HA -0.285 3.902 4.170 0.029 0.000 0.242 183 I C 2.171 178.317 176.117 0.048 0.000 1.088 183 I CA 1.031 62.352 61.300 0.035 0.000 1.357 183 I CB -0.217 37.806 38.000 0.039 0.000 1.051 183 I HN -0.031 nan 8.210 nan 0.000 0.409 184 N N 0.968 119.696 118.700 0.047 0.000 2.188 184 N HA -0.262 4.495 4.740 0.029 0.000 0.184 184 N C 1.807 177.352 175.510 0.058 0.000 1.018 184 N CA 1.473 54.555 53.050 0.054 0.000 0.858 184 N CB -0.094 38.422 38.487 0.047 0.000 0.989 184 N HN 0.280 nan 8.380 nan 0.000 0.426 185 E N -0.605 119.623 120.200 0.047 0.000 2.085 185 E HA -0.168 4.199 4.350 0.029 0.000 0.194 185 E C 1.661 178.299 176.600 0.063 0.000 0.994 185 E CA 1.336 57.761 56.400 0.043 0.000 0.801 185 E CB 0.037 29.754 29.700 0.028 0.000 0.743 185 E HN 0.239 nan 8.360 nan 0.000 0.453 186 V N 0.862 120.825 119.914 0.082 0.000 2.283 186 V HA -0.233 3.904 4.120 0.029 0.000 0.243 186 V C 2.300 178.540 176.094 0.243 0.000 1.039 186 V CA 1.604 63.988 62.300 0.141 0.000 1.016 186 V CB -0.317 31.577 31.823 0.118 0.000 0.650 186 V HN 0.331 nan 8.190 nan 0.000 0.449 187 I N 0.113 120.783 120.570 0.167 0.000 2.315 187 I HA -0.158 4.029 4.170 0.029 0.000 0.248 187 I C 2.185 178.437 176.117 0.226 0.000 1.117 187 I CA 1.289 62.692 61.300 0.172 0.000 1.404 187 I CB -0.332 37.713 38.000 0.075 0.000 1.071 187 I HN 0.228 nan 8.210 nan 0.000 0.419 188 S N 0.319 116.111 115.700 0.153 0.000 2.603 188 S HA -0.046 4.442 4.470 0.029 0.000 0.229 188 S C 1.646 176.310 174.600 0.107 0.000 0.972 188 S CA 0.939 59.211 58.200 0.120 0.000 0.935 188 S CB -0.251 62.995 63.200 0.076 0.000 0.769 188 S HN 0.559 nan 8.310 nan 0.000 0.536 189 S N -0.007 115.765 115.700 0.121 0.000 2.614 189 S HA 0.309 4.796 4.470 0.029 0.000 0.230 189 S C -0.161 174.341 174.600 -0.163 0.000 0.952 189 S CA -0.621 57.560 58.200 -0.032 0.000 0.949 189 S CB -0.265 62.870 63.200 -0.109 0.000 0.786 189 S HN 0.372 nan 8.310 nan 0.000 0.478 190 Y N 2.021 122.338 120.300 0.027 0.000 2.509 190 Y HA 0.621 5.189 4.550 0.030 0.000 0.341 190 Y C 0.253 176.180 175.900 0.046 0.000 1.038 190 Y CA -1.012 57.108 58.100 0.033 0.000 1.089 190 Y CB 1.500 39.981 38.460 0.034 0.000 1.241 190 Y HN 0.375 nan 8.280 nan 0.000 0.468 191 E N 0.151 120.472 120.200 0.200 0.000 2.413 191 E HA 0.715 5.082 4.350 0.029 0.000 0.277 191 E C -2.149 174.549 176.600 0.163 0.000 0.958 191 E CA -1.149 55.346 56.400 0.159 0.000 0.779 191 E CB 2.704 32.457 29.700 0.089 0.000 1.278 191 E HN 0.372 nan 8.360 nan 0.000 0.456 192 V N 0.607 120.630 119.914 0.182 0.000 2.841 192 V HA 0.311 4.448 4.120 0.029 0.000 0.310 192 V C -1.176 175.047 176.094 0.215 0.000 1.090 192 V CA -0.639 61.770 62.300 0.182 0.000 0.930 192 V CB 1.828 33.756 31.823 0.175 0.000 1.014 192 V HN 0.815 nan 8.190 nan 0.000 0.425 193 E N 6.400 126.696 120.200 0.161 0.000 2.105 193 E HA 0.386 4.753 4.350 0.029 0.000 0.285 193 E C -1.372 175.358 176.600 0.217 0.000 1.055 193 E CA -0.130 56.363 56.400 0.156 0.000 0.843 193 E CB 0.674 30.427 29.700 0.088 0.000 1.067 193 E HN 0.642 nan 8.360 nan 0.000 0.398 194 I N 2.331 123.114 120.570 0.356 0.000 2.499 194 I HA 0.265 4.452 4.170 0.029 0.000 0.288 194 I C 0.789 177.103 176.117 0.328 0.000 1.048 194 I CA -0.895 60.582 61.300 0.296 0.000 1.062 194 I CB 2.074 40.196 38.000 0.203 0.000 1.238 194 I HN 0.715 nan 8.210 nan 0.000 0.426 195 G N 4.167 113.079 108.800 0.186 0.000 2.395 195 G HA2 -0.075 3.903 3.960 0.029 0.000 0.300 195 G HA3 -0.075 3.903 3.960 0.029 0.000 0.300 195 G C 0.999 175.990 174.900 0.151 0.000 0.998 195 G CA 0.887 46.080 45.100 0.155 0.000 1.046 195 G HN 1.601 nan 8.290 nan 0.000 0.513 196 G N -1.645 107.222 108.800 0.112 0.000 2.241 196 G HA2 -0.262 3.715 3.960 0.029 0.000 0.244 196 G HA3 -0.262 3.715 3.960 0.029 0.000 0.244 196 G C 0.488 175.395 174.900 0.012 0.000 0.998 196 G CA 0.952 46.086 45.100 0.058 0.000 0.621 196 G HN 1.009 nan 8.290 nan 0.000 0.519 197 R N -0.394 120.115 120.500 0.015 0.000 2.778 197 R HA 0.701 5.058 4.340 0.029 0.000 0.277 197 R C 0.060 176.148 176.300 -0.353 0.000 0.977 197 R CA -1.052 54.911 56.100 -0.229 0.000 0.950 197 R CB 0.821 30.866 30.300 -0.426 0.000 1.165 197 R HN 0.118 nan 8.270 nan 0.000 0.474 198 M N 1.722 121.056 119.600 -0.444 0.000 2.180 198 M HA 0.206 4.703 4.480 0.029 0.000 0.358 198 M C -1.114 174.830 176.300 -0.594 0.000 1.233 198 M CA -0.187 54.910 55.300 -0.337 0.000 1.114 198 M CB 0.683 33.177 32.600 -0.177 0.000 1.594 198 M HN 0.470 nan 8.290 nan 0.000 0.467 199 W N 4.639 125.953 121.300 0.024 0.000 2.471 199 W HA 0.464 5.143 4.660 0.032 0.000 0.318 199 W C -2.119 174.420 176.519 0.033 0.000 1.034 199 W CA -1.700 55.660 57.345 0.025 0.000 1.224 199 W CB 0.733 30.207 29.460 0.023 0.000 1.335 199 W HN 0.406 nan 8.180 nan 0.000 0.452 200 P HA 0.118 nan 4.420 nan 0.000 0.268 200 P C -0.338 177.069 177.300 0.177 0.000 1.204 200 P CA 0.308 63.502 63.100 0.157 0.000 0.768 200 P CB 0.871 32.638 31.700 0.112 0.000 0.842 201 I N 3.484 124.147 120.570 0.156 0.000 2.525 201 I HA 0.555 4.742 4.170 0.029 0.000 0.301 201 I C 0.877 177.063 176.117 0.114 0.000 0.992 201 I CA -0.654 60.728 61.300 0.136 0.000 1.162 201 I CB 1.543 39.632 38.000 0.148 0.000 1.332 201 I HN 0.393 nan 8.210 nan 0.000 0.458 202 R N 4.404 124.956 120.500 0.087 0.000 2.781 202 R HA 0.690 5.047 4.340 0.029 0.000 0.269 202 R C -3.168 173.170 176.300 0.063 0.000 1.025 202 R CA -1.909 54.236 56.100 0.074 0.000 0.914 202 R CB 1.162 31.499 30.300 0.061 0.000 1.236 202 R HN 0.106 nan 8.270 nan 0.000 0.465 203 P HA 0.183 nan 4.420 nan 0.000 0.274 203 P C -0.477 176.849 177.300 0.043 0.000 1.237 203 P CA -0.398 62.742 63.100 0.066 0.000 0.793 203 P CB 0.497 32.236 31.700 0.064 0.000 0.977 204 I N 1.577 122.174 120.570 0.045 0.000 2.363 204 I HA -0.025 4.162 4.170 0.029 0.000 0.292 204 I C 1.612 177.696 176.117 -0.056 0.000 1.075 204 I CA 0.365 61.641 61.300 -0.039 0.000 1.333 204 I CB 0.416 38.336 38.000 -0.134 0.000 1.415 204 I HN 0.411 nan 8.210 nan 0.000 0.502 205 S N 3.265 118.935 115.700 -0.050 0.000 2.453 205 S HA -0.137 4.350 4.470 0.029 0.000 0.231 205 S C 1.070 175.612 174.600 -0.097 0.000 1.005 205 S CA 0.781 58.960 58.200 -0.034 0.000 0.949 205 S CB -0.174 63.025 63.200 -0.001 0.000 0.774 205 S HN 0.778 nan 8.310 nan 0.000 0.510 206 D N 0.746 121.043 120.400 -0.171 0.000 2.368 206 D HA 0.235 4.892 4.640 0.029 0.000 0.218 206 D C 0.088 176.077 176.300 -0.519 0.000 1.112 206 D CA -0.266 53.580 54.000 -0.257 0.000 0.834 206 D CB -0.298 40.428 40.800 -0.123 0.000 0.953 206 D HN 0.396 nan 8.370 nan 0.000 0.505 207 L N 0.644 121.549 121.223 -0.531 0.000 2.322 207 L HA 0.486 4.843 4.340 0.029 0.000 0.281 207 L C -0.610 176.015 176.870 -0.409 0.000 1.014 207 L CA -0.858 53.679 54.840 -0.505 0.000 0.815 207 L CB 1.456 43.187 42.059 -0.546 0.000 1.247 207 L HN -0.048 nan 8.230 nan 0.000 0.421 208 H N 0.449 119.594 119.070 0.126 0.000 2.731 208 H HA 0.570 5.137 4.556 0.017 0.000 0.368 208 H C 0.358 175.844 175.328 0.263 0.000 1.168 208 H CA -0.554 55.598 56.048 0.173 0.000 1.181 208 H CB 1.577 31.425 29.762 0.144 0.000 1.743 208 H HN 0.676 nan 8.280 nan 0.000 0.547 209 G N -0.455 108.551 108.800 0.342 0.000 2.611 209 G HA2 0.429 4.406 3.960 0.029 0.000 0.273 209 G HA3 0.429 4.406 3.960 0.029 0.000 0.273 209 G C -0.918 174.182 174.900 0.334 0.000 1.305 209 G CA -0.227 45.028 45.100 0.258 0.000 1.010 209 G HN 0.949 nan 8.290 nan 0.000 0.509 210 H N -3.309 115.866 119.070 0.174 0.000 3.060 210 H HA 0.533 5.116 4.556 0.045 0.000 0.330 210 H C -0.265 175.149 175.328 0.143 0.000 1.305 210 H CA -0.494 55.634 56.048 0.133 0.000 1.209 210 H CB 0.385 30.200 29.762 0.088 0.000 1.913 210 H HN 0.684 nan 8.280 nan 0.000 0.534 211 S N 1.496 117.291 115.700 0.159 0.000 2.593 211 S HA 0.523 5.010 4.470 0.029 0.000 0.269 211 S C -0.031 174.579 174.600 0.018 0.000 1.334 211 S CA -0.586 57.556 58.200 -0.098 0.000 1.015 211 S CB 0.327 63.406 63.200 -0.201 0.000 0.912 211 S HN 0.556 nan 8.310 nan 0.000 0.541 212 I N 1.596 122.146 120.570 -0.033 0.000 2.466 212 I HA 0.362 4.549 4.170 0.029 0.000 0.289 212 I C -0.150 175.996 176.117 0.047 0.000 1.026 212 I CA -0.474 60.861 61.300 0.057 0.000 1.078 212 I CB 2.213 40.247 38.000 0.056 0.000 1.249 212 I HN 0.630 nan 8.210 nan 0.000 0.429 213 S N 3.362 119.085 115.700 0.038 0.000 2.766 213 S HA 0.353 4.841 4.470 0.029 0.000 0.307 213 S C -0.462 174.140 174.600 0.003 0.000 1.121 213 S CA -0.713 57.516 58.200 0.047 0.000 0.980 213 S CB 1.450 64.680 63.200 0.051 0.000 1.159 213 S HN 0.617 nan 8.310 nan 0.000 0.546 214 Q N -0.005 119.803 119.800 0.013 0.000 2.255 214 Q HA 0.122 4.479 4.340 0.029 0.000 0.280 214 Q C -0.856 175.171 176.000 0.045 0.000 1.068 214 Q CA 0.355 56.120 55.803 -0.064 0.000 0.911 214 Q CB -0.396 28.346 28.738 0.006 0.000 1.157 214 Q HN 0.585 nan 8.270 nan 0.000 0.380 215 F N 1.501 121.419 119.950 -0.053 0.000 2.973 215 F HA -0.315 4.227 4.527 0.026 0.000 0.299 215 F C -0.061 175.718 175.800 -0.036 0.000 0.737 215 F CA 1.130 59.080 58.000 -0.083 0.000 1.151 215 F CB -0.954 38.001 39.000 -0.076 0.000 1.440 215 F HN 0.617 nan 8.300 nan 0.000 0.367 216 R N 0.252 120.815 120.500 0.105 0.000 2.467 216 R HA 0.404 4.761 4.340 0.029 0.000 0.299 216 R C 0.852 177.198 176.300 0.077 0.000 1.120 216 R CA -0.657 55.501 56.100 0.097 0.000 0.940 216 R CB 0.991 31.350 30.300 0.098 0.000 1.161 216 R HN 0.107 nan 8.270 nan 0.000 0.506 217 I N 1.036 121.648 120.570 0.071 0.000 2.454 217 I HA -0.164 4.024 4.170 0.029 0.000 0.254 217 I C 0.594 176.765 176.117 0.090 0.000 1.156 217 I CA 1.548 62.890 61.300 0.070 0.000 1.433 217 I CB -0.178 37.797 38.000 -0.041 0.000 1.082 217 I HN 0.477 nan 8.210 nan 0.000 0.432 218 H N -0.068 118.961 119.070 -0.069 0.000 2.623 218 H HA 0.335 4.924 4.556 0.055 0.000 0.299 218 H C 0.913 176.255 175.328 0.024 0.000 1.052 218 H CA 0.251 56.251 56.048 -0.079 0.000 1.231 218 H CB 1.136 30.819 29.762 -0.131 0.000 1.389 218 H HN 0.247 nan 8.280 nan 0.000 0.469 219 G N 2.083 110.786 108.800 -0.161 0.000 2.662 219 G HA2 0.171 4.148 3.960 0.029 0.000 0.212 219 G HA3 0.171 4.148 3.960 0.029 0.000 0.212 219 G C 1.102 175.912 174.900 -0.150 0.000 1.141 219 G CA 0.534 45.571 45.100 -0.104 0.000 0.797 219 G HN 0.863 nan 8.290 nan 0.000 0.531 220 G N -0.275 108.354 108.800 -0.284 0.000 2.316 220 G HA2 -0.202 3.776 3.960 0.029 0.000 0.203 220 G HA3 -0.202 3.776 3.960 0.029 0.000 0.203 220 G C 0.270 175.119 174.900 -0.085 0.000 0.999 220 G CA -0.102 44.900 45.100 -0.163 0.000 0.649 220 G HN 0.380 nan 8.290 nan 0.000 0.489 221 I N 2.829 123.377 120.570 -0.036 0.000 2.306 221 I HA 0.445 4.632 4.170 0.029 0.000 0.288 221 I C 0.257 176.407 176.117 0.055 0.000 1.036 221 I CA -0.373 60.949 61.300 0.037 0.000 1.221 221 I CB 1.586 39.671 38.000 0.142 0.000 1.385 221 I HN 0.057 nan 8.210 nan 0.000 0.472 222 S N 6.924 122.620 115.700 -0.007 0.000 2.537 222 S HA 0.557 5.045 4.470 0.029 0.000 0.275 222 S C -0.092 174.511 174.600 0.005 0.000 1.272 222 S CA -0.389 57.800 58.200 -0.020 0.000 1.050 222 S CB 0.653 63.705 63.200 -0.248 0.000 0.961 222 S HN 0.352 nan 8.310 nan 0.000 0.496 223 I N 6.232 126.867 120.570 0.108 0.000 2.390 223 I HA 0.338 4.525 4.170 0.029 0.000 0.283 223 I C -2.169 174.066 176.117 0.198 0.000 1.016 223 I CA -2.254 59.108 61.300 0.103 0.000 1.151 223 I CB 1.774 39.822 38.000 0.080 0.000 1.293 223 I HN 0.382 nan 8.210 nan 0.000 0.458 224 P HA 0.213 nan 4.420 nan 0.000 0.278 224 P C -0.057 177.346 177.300 0.171 0.000 1.258 224 P CA -0.435 62.853 63.100 0.314 0.000 0.811 224 P CB 1.901 33.738 31.700 0.229 0.000 1.063 225 A N 0.902 123.809 122.820 0.144 0.000 2.423 225 A HA 0.422 4.759 4.320 0.029 0.000 0.246 225 A C 0.650 178.279 177.584 0.075 0.000 1.278 225 A CA 0.052 52.147 52.037 0.097 0.000 0.903 225 A CB -0.577 18.482 19.000 0.098 0.000 0.997 225 A HN 0.459 nan 8.150 nan 0.000 0.510 226 V N -3.781 116.181 119.914 0.080 0.000 3.181 226 V HA 0.532 4.669 4.120 0.029 0.000 0.308 226 V C -0.682 175.446 176.094 0.057 0.000 1.214 226 V CA -1.392 60.944 62.300 0.061 0.000 1.053 226 V CB 1.545 33.401 31.823 0.055 0.000 1.069 226 V HN 0.087 nan 8.190 nan 0.000 0.441 227 N N 2.917 121.642 118.700 0.042 0.000 2.421 227 N HA 0.169 4.926 4.740 0.029 0.000 0.260 227 N C 0.477 176.009 175.510 0.037 0.000 1.173 227 N CA 0.171 53.241 53.050 0.034 0.000 0.960 227 N CB 0.026 38.527 38.487 0.023 0.000 1.273 227 N HN 0.872 nan 8.380 nan 0.000 0.497 228 N N 2.942 121.669 118.700 0.045 0.000 2.268 228 N HA 0.032 4.789 4.740 0.029 0.000 0.204 228 N C -0.220 175.307 175.510 0.028 0.000 1.124 228 N CA -0.093 52.985 53.050 0.046 0.000 0.838 228 N CB -0.061 38.468 38.487 0.071 0.000 0.994 228 N HN 0.502 nan 8.380 nan 0.000 0.489 229 R N -1.163 119.348 120.500 0.019 0.000 3.953 229 R HA -0.167 4.190 4.340 0.029 0.000 0.340 229 R C -0.961 175.342 176.300 0.005 0.000 1.195 229 R CA 1.083 57.190 56.100 0.011 0.000 0.929 229 R CB -2.254 28.053 30.300 0.011 0.000 1.402 229 R HN 0.342 nan 8.270 nan 0.000 0.540 230 D N 1.047 121.448 120.400 0.001 0.000 2.336 230 D HA 0.072 4.729 4.640 0.029 0.000 0.249 230 D C 1.157 177.450 176.300 -0.011 0.000 1.213 230 D CA 0.454 54.447 54.000 -0.010 0.000 0.870 230 D CB 1.021 41.804 40.800 -0.027 0.000 1.076 230 D HN 0.249 nan 8.370 nan 0.000 0.483 231 T N -0.186 114.362 114.554 -0.010 0.000 3.107 231 T HA 0.051 4.419 4.350 0.029 0.000 0.249 231 T C 0.800 175.492 174.700 -0.012 0.000 1.096 231 T CA -0.365 61.729 62.100 -0.010 0.000 1.012 231 T CB -0.425 68.439 68.868 -0.007 0.000 0.977 231 T HN 0.267 nan 8.240 nan 0.000 0.527 232 T N 3.538 118.085 114.554 -0.013 0.000 2.867 232 T HA 0.069 4.436 4.350 0.029 0.000 0.290 232 T C 0.361 175.052 174.700 -0.014 0.000 1.025 232 T CA 0.316 62.409 62.100 -0.011 0.000 1.146 232 T CB 0.259 69.121 68.868 -0.010 0.000 1.024 232 T HN 0.376 nan 8.240 nan 0.000 0.519 233 R N 2.007 122.500 120.500 -0.011 0.000 2.457 233 R HA 0.362 4.719 4.340 0.029 0.000 0.284 233 R C 0.339 176.629 176.300 -0.017 0.000 1.024 233 R CA -0.796 55.291 56.100 -0.021 0.000 1.025 233 R CB 0.568 30.856 30.300 -0.019 0.000 1.063 233 R HN 0.505 nan 8.270 nan 0.000 0.493 234 I N 3.119 123.656 120.570 -0.055 0.000 2.587 234 I HA 0.040 4.228 4.170 0.029 0.000 0.284 234 I C 1.004 177.116 176.117 -0.008 0.000 1.134 234 I CA 0.435 61.689 61.300 -0.077 0.000 1.410 234 I CB -0.030 37.818 38.000 -0.252 0.000 1.392 234 I HN 0.610 nan 8.210 nan 0.000 0.545 235 K N 5.288 125.746 120.400 0.097 0.000 2.098 235 K HA 0.709 5.046 4.320 0.029 0.000 0.261 235 K C 0.473 177.119 176.600 0.076 0.000 0.987 235 K CA -0.241 56.085 56.287 0.065 0.000 0.916 235 K CB 0.848 33.382 32.500 0.057 0.000 1.039 235 K HN 0.818 nan 8.250 nan 0.000 0.455 236 G N -0.149 108.644 108.800 -0.012 0.000 2.588 236 G HA2 0.431 4.408 3.960 0.029 0.000 0.281 236 G HA3 0.431 4.408 3.960 0.029 0.000 0.281 236 G C -0.568 174.265 174.900 -0.112 0.000 1.236 236 G CA 0.359 45.410 45.100 -0.081 0.000 0.969 236 G HN 0.908 nan 8.290 nan 0.000 0.504 237 D N -1.298 118.970 120.400 -0.221 0.000 2.723 237 D HA -0.132 4.525 4.640 0.029 0.000 0.236 237 D C 0.069 176.269 176.300 -0.166 0.000 1.138 237 D CA 1.457 55.363 54.000 -0.156 0.000 0.676 237 D CB -1.408 39.388 40.800 -0.006 0.000 1.069 237 D HN 0.359 nan 8.370 nan 0.000 0.430 238 S N -0.835 114.626 115.700 -0.398 0.000 2.564 238 S HA 0.692 5.179 4.470 0.029 0.000 0.274 238 S C -0.294 173.983 174.600 -0.538 0.000 1.124 238 S CA -0.855 57.130 58.200 -0.359 0.000 0.869 238 S CB 1.547 64.498 63.200 -0.415 0.000 1.105 238 S HN 0.079 nan 8.310 nan 0.000 0.472 239 F N 1.453 121.274 119.950 -0.215 0.000 2.379 239 F HA 0.578 5.122 4.527 0.028 0.000 0.332 239 F C -0.380 175.132 175.800 -0.481 0.000 1.096 239 F CA -0.214 57.703 58.000 -0.138 0.000 1.105 239 F CB 0.659 39.653 39.000 -0.010 0.000 1.189 239 F HN 0.452 nan 8.300 nan 0.000 0.515 240 Y N 0.618 121.014 120.300 0.161 0.000 2.421 240 Y HA 0.576 5.141 4.550 0.025 0.000 0.339 240 Y C -0.261 175.626 175.900 -0.022 0.000 0.996 240 Y CA -1.483 56.634 58.100 0.029 0.000 1.046 240 Y CB 1.798 40.249 38.460 -0.016 0.000 1.226 240 Y HN 0.654 nan 8.280 nan 0.000 0.445 241 A N 3.199 125.980 122.820 -0.066 0.000 2.310 241 A HA 0.590 4.927 4.320 0.029 0.000 0.300 241 A C -0.825 176.698 177.584 -0.102 0.000 1.269 241 A CA -0.500 51.429 52.037 -0.180 0.000 0.909 241 A CB -0.218 18.436 19.000 -0.576 0.000 1.144 241 A HN 0.530 nan 8.150 nan 0.000 0.540 242 V N 4.909 124.834 119.914 0.018 0.000 2.334 242 V HA 0.327 4.464 4.120 0.029 0.000 0.267 242 V C 0.156 176.269 176.094 0.031 0.000 1.040 242 V CA -0.165 62.157 62.300 0.035 0.000 0.866 242 V CB 0.400 32.252 31.823 0.048 0.000 1.019 242 V HN 0.991 nan 8.190 nan 0.000 0.468 243 E N 3.219 123.436 120.200 0.029 0.000 2.293 243 E HA 0.773 5.140 4.350 0.029 0.000 0.270 243 E C -0.823 175.762 176.600 -0.026 0.000 0.879 243 E CA -0.844 55.540 56.400 -0.027 0.000 0.756 243 E CB 2.518 32.191 29.700 -0.044 0.000 1.208 243 E HN 0.534 nan 8.360 nan 0.000 0.428 244 T N -0.303 114.167 114.554 -0.141 0.000 2.900 244 T HA 0.636 5.004 4.350 0.029 0.000 0.295 244 T C -0.977 173.549 174.700 -0.290 0.000 1.044 244 T CA -0.764 61.292 62.100 -0.074 0.000 0.995 244 T CB 0.652 69.518 68.868 -0.002 0.000 1.072 244 T HN 0.373 nan 8.240 nan 0.000 0.473 245 F N 1.232 121.171 119.950 -0.018 0.000 2.467 245 F HA 0.697 5.259 4.527 0.059 0.000 0.336 245 F C 0.522 176.304 175.800 -0.030 0.000 1.123 245 F CA -0.911 57.066 58.000 -0.039 0.000 0.964 245 F CB 1.905 40.864 39.000 -0.070 0.000 1.136 245 F HN 0.957 nan 8.300 nan 0.000 0.447 246 A N 2.378 125.257 122.820 0.098 0.000 2.292 246 A HA 0.723 5.060 4.320 0.029 0.000 0.319 246 A C -0.307 177.311 177.584 0.057 0.000 1.206 246 A CA -0.473 51.598 52.037 0.057 0.000 0.835 246 A CB 1.263 20.263 19.000 -0.001 0.000 1.164 246 A HN 0.662 nan 8.150 nan 0.000 0.505 247 T N -0.149 114.433 114.554 0.047 0.000 2.906 247 T HA 0.502 4.869 4.350 0.029 0.000 0.295 247 T C 1.025 175.736 174.700 0.018 0.000 1.061 247 T CA 0.353 62.464 62.100 0.018 0.000 1.000 247 T CB 1.387 70.255 68.868 -0.000 0.000 1.103 247 T HN 1.023 nan 8.240 nan 0.000 0.486 248 T N 0.378 114.919 114.554 -0.022 0.000 3.107 248 T HA 0.360 4.727 4.350 0.029 0.000 0.249 248 T C 1.147 175.819 174.700 -0.047 0.000 1.096 248 T CA 0.346 62.436 62.100 -0.017 0.000 1.012 248 T CB -0.130 68.658 68.868 -0.133 0.000 0.977 248 T HN 0.648 nan 8.240 nan 0.000 0.527 249 G N 1.992 110.755 108.800 -0.062 0.000 2.582 249 G HA2 0.338 4.315 3.960 0.029 0.000 0.232 249 G HA3 0.338 4.315 3.960 0.029 0.000 0.232 249 G C 0.787 175.675 174.900 -0.020 0.000 1.458 249 G CA -0.261 44.800 45.100 -0.066 0.000 1.062 249 G HN 0.455 nan 8.290 nan 0.000 0.566 250 K N -1.367 119.017 120.400 -0.028 0.000 2.418 250 K HA 0.285 4.623 4.320 0.029 0.000 0.195 250 K C 1.297 177.890 176.600 -0.012 0.000 1.035 250 K CA 0.848 57.129 56.287 -0.011 0.000 1.003 250 K CB 0.141 32.631 32.500 -0.018 0.000 0.793 250 K HN 1.252 nan 8.250 nan 0.000 0.494 251 G N 1.216 110.001 108.800 -0.026 0.000 2.137 251 G HA2 -0.280 3.698 3.960 0.029 0.000 0.237 251 G HA3 -0.280 3.698 3.960 0.029 0.000 0.237 251 G C -0.068 174.802 174.900 -0.050 0.000 1.002 251 G CA 0.325 45.409 45.100 -0.026 0.000 0.702 251 G HN 0.714 nan 8.290 nan 0.000 0.515 252 S N -1.364 114.295 115.700 -0.068 0.000 2.638 252 S HA 0.877 5.364 4.470 0.029 0.000 0.274 252 S C -0.554 173.979 174.600 -0.112 0.000 1.157 252 S CA -0.411 57.735 58.200 -0.090 0.000 0.826 252 S CB 2.517 65.680 63.200 -0.062 0.000 1.139 252 S HN 1.626 nan 8.310 nan 0.000 0.474 253 I N -1.553 118.939 120.570 -0.131 0.000 3.023 253 I HA 0.927 5.114 4.170 0.029 0.000 0.312 253 I C -1.326 174.727 176.117 -0.106 0.000 1.056 253 I CA -0.670 60.546 61.300 -0.141 0.000 1.033 253 I CB 1.260 39.137 38.000 -0.206 0.000 1.233 253 I HN 0.625 nan 8.210 nan 0.000 0.462 254 D N 0.709 121.050 120.400 -0.098 0.000 2.671 254 D HA 0.417 5.074 4.640 0.029 0.000 0.232 254 D C -1.512 174.743 176.300 -0.075 0.000 1.114 254 D CA -0.367 53.588 54.000 -0.076 0.000 0.858 254 D CB 1.358 42.122 40.800 -0.060 0.000 1.544 254 D HN 0.480 nan 8.370 nan 0.000 0.471 255 D N 1.225 121.587 120.400 -0.064 0.000 2.443 255 D HA 0.275 4.932 4.640 0.029 0.000 0.239 255 D C -0.065 176.208 176.300 -0.044 0.000 1.136 255 D CA 0.462 54.428 54.000 -0.057 0.000 0.879 255 D CB 0.633 41.398 40.800 -0.057 0.000 1.195 255 D HN 0.169 nan 8.370 nan 0.000 0.443 256 R N 1.564 122.043 120.500 -0.034 0.000 2.626 256 R HA 0.336 4.693 4.340 0.029 0.000 0.274 256 R C -2.590 173.711 176.300 0.001 0.000 1.031 256 R CA -1.604 54.486 56.100 -0.017 0.000 0.898 256 R CB 2.424 32.715 30.300 -0.015 0.000 1.222 256 R HN 0.229 nan 8.270 nan 0.000 0.455 257 P HA 0.112 nan 4.420 nan 0.000 0.271 257 P C -2.487 174.854 177.300 0.070 0.000 1.233 257 P CA -1.069 62.048 63.100 0.029 0.000 0.789 257 P CB -0.056 31.660 31.700 0.028 0.000 0.951 258 P HA 0.185 nan 4.420 nan 0.000 0.292 258 P C -0.714 176.596 177.300 0.015 0.000 1.283 258 P CA -0.411 62.723 63.100 0.056 0.000 0.835 258 P CB 0.773 32.510 31.700 0.063 0.000 1.017 259 C N 2.583 121.886 119.300 0.004 0.000 2.527 259 C HA 0.401 4.879 4.460 0.029 0.000 0.396 259 C C 1.618 176.575 174.990 -0.055 0.000 1.289 259 C CA 0.630 59.590 59.018 -0.098 0.000 2.047 259 C CB -0.716 26.916 27.740 -0.180 0.000 2.568 259 C HN 0.740 nan 8.230 nan 0.000 0.573 260 S N 2.164 117.770 115.700 -0.156 0.000 2.684 260 S HA 0.226 4.713 4.470 0.029 0.000 0.268 260 S C -0.310 174.203 174.600 -0.145 0.000 1.075 260 S CA -0.118 58.080 58.200 -0.003 0.000 1.184 260 S CB -0.186 62.998 63.200 -0.027 0.000 1.129 260 S HN 0.846 nan 8.310 nan 0.000 0.630 261 H N 0.541 119.249 119.070 -0.604 0.000 2.511 261 H HA 0.736 5.320 4.556 0.047 0.000 0.328 261 H C -1.385 173.468 175.328 -0.790 0.000 1.044 261 H CA -0.652 55.093 56.048 -0.505 0.000 1.212 261 H CB 0.640 30.163 29.762 -0.397 0.000 1.428 261 H HN 0.235 nan 8.280 nan 0.000 0.483 262 F N 1.450 121.199 119.950 -0.335 0.000 2.588 262 F HA 0.573 5.134 4.527 0.057 0.000 0.310 262 F C -0.677 174.871 175.800 -0.420 0.000 1.082 262 F CA -0.992 56.758 58.000 -0.416 0.000 0.929 262 F CB 1.761 40.333 39.000 -0.714 0.000 1.254 262 F HN 0.179 nan 8.300 nan 0.000 0.455 263 V N 2.968 122.971 119.914 0.148 0.000 2.709 263 V HA 0.363 4.500 4.120 0.029 0.000 0.308 263 V C -0.655 175.625 176.094 0.310 0.000 1.062 263 V CA -0.996 61.443 62.300 0.232 0.000 0.901 263 V CB 2.126 34.089 31.823 0.233 0.000 1.003 263 V HN 0.637 nan 8.190 nan 0.000 0.425 264 L N 4.169 125.606 121.223 0.357 0.000 2.540 264 L HA 0.167 4.524 4.340 0.029 0.000 0.276 264 L C 0.436 177.429 176.870 0.206 0.000 1.212 264 L CA 0.880 55.875 54.840 0.258 0.000 0.893 264 L CB 0.144 42.279 42.059 0.127 0.000 1.138 264 L HN 0.796 nan 8.230 nan 0.000 0.491 265 N N 2.722 121.551 118.700 0.216 0.000 2.444 265 N HA 0.115 4.873 4.740 0.029 0.000 0.271 265 N C 0.671 176.295 175.510 0.191 0.000 1.069 265 N CA 0.417 53.578 53.050 0.184 0.000 0.965 265 N CB 1.298 39.881 38.487 0.161 0.000 1.092 265 N HN 0.818 nan 8.380 nan 0.000 0.476 266 T N 2.268 116.924 114.554 0.169 0.000 2.622 266 T HA -0.200 4.167 4.350 0.029 0.000 0.266 266 T C 0.854 175.690 174.700 0.226 0.000 1.047 266 T CA 1.046 63.241 62.100 0.159 0.000 1.159 266 T CB -0.512 68.427 68.868 0.119 0.000 0.863 266 T HN 0.550 nan 8.240 nan 0.000 0.422 267 Y N 4.303 124.643 120.300 0.067 0.000 2.683 267 Y HA 0.267 4.833 4.550 0.025 0.000 0.355 267 Y C 0.583 176.514 175.900 0.052 0.000 1.199 267 Y CA -1.442 56.688 58.100 0.051 0.000 1.654 267 Y CB -0.893 37.589 38.460 0.036 0.000 1.361 267 Y HN 0.104 nan 8.280 nan 0.000 0.493 268 K N 3.133 123.643 120.400 0.185 0.000 2.338 268 K HA 0.129 4.466 4.320 0.029 0.000 0.290 268 K C 0.529 177.010 176.600 -0.199 0.000 1.069 268 K CA 0.420 56.700 56.287 -0.012 0.000 0.941 268 K CB 0.230 32.763 32.500 0.054 0.000 1.023 268 K HN 0.646 nan 8.250 nan 0.000 0.477 269 S N 4.117 119.598 115.700 -0.365 0.000 2.663 269 S HA 0.291 4.778 4.470 0.029 0.000 0.243 269 S C -0.052 174.395 174.600 -0.256 0.000 1.009 269 S CA -0.790 57.159 58.200 -0.418 0.000 0.988 269 S CB 0.347 63.145 63.200 -0.669 0.000 0.896 269 S HN 0.427 nan 8.310 nan 0.000 0.502 270 R N 1.322 121.678 120.500 -0.241 0.000 2.750 270 R HA 0.528 4.885 4.340 0.029 0.000 0.281 270 R C -0.754 175.389 176.300 -0.261 0.000 0.972 270 R CA -0.612 55.354 56.100 -0.222 0.000 0.912 270 R CB 1.020 31.190 30.300 -0.217 0.000 1.187 270 R HN 0.097 nan 8.270 nan 0.000 0.464 271 K N 2.307 122.548 120.400 -0.265 0.000 2.174 271 K HA 0.456 4.794 4.320 0.029 0.000 0.275 271 K C -0.379 175.873 176.600 -0.579 0.000 1.015 271 K CA -0.468 55.573 56.287 -0.409 0.000 0.933 271 K CB 0.997 33.256 32.500 -0.402 0.000 1.025 271 K HN 0.417 nan 8.250 nan 0.000 0.463 272 L N 3.745 124.566 121.223 -0.670 0.000 2.365 272 L HA 0.383 4.741 4.340 0.029 0.000 0.273 272 L C 0.115 176.550 176.870 -0.725 0.000 1.000 272 L CA -0.448 54.058 54.840 -0.557 0.000 0.819 272 L CB 1.115 42.985 42.059 -0.314 0.000 1.284 272 L HN 0.628 nan 8.230 nan 0.000 0.418 273 F N -0.964 118.965 119.950 -0.036 0.000 2.577 273 F HA 0.143 4.688 4.527 0.030 0.000 0.276 273 F C 1.375 177.165 175.800 -0.017 0.000 1.032 273 F CA -0.475 57.511 58.000 -0.023 0.000 1.297 273 F CB 0.022 39.009 39.000 -0.022 0.000 1.061 273 F HN 0.452 nan 8.300 nan 0.000 0.680 274 N N 1.746 120.533 118.700 0.146 0.000 2.357 274 N HA -0.101 4.656 4.740 0.029 0.000 0.257 274 N C 1.125 176.662 175.510 0.045 0.000 1.250 274 N CA 0.226 53.323 53.050 0.078 0.000 0.862 274 N CB 1.081 39.598 38.487 0.049 0.000 1.066 274 N HN -0.040 nan 8.380 nan 0.000 0.468 275 K N 2.852 123.277 120.400 0.042 0.000 2.057 275 K HA -0.103 4.235 4.320 0.029 0.000 0.207 275 K C 1.069 177.681 176.600 0.020 0.000 1.049 275 K CA 1.463 57.767 56.287 0.030 0.000 0.931 275 K CB -0.291 32.225 32.500 0.026 0.000 0.714 275 K HN 0.611 nan 8.250 nan 0.000 0.440 276 D N 0.354 120.763 120.400 0.016 0.000 2.178 276 D HA 0.015 4.672 4.640 0.029 0.000 0.202 276 D C 1.791 178.100 176.300 0.014 0.000 0.974 276 D CA 0.851 54.856 54.000 0.009 0.000 0.841 276 D CB -0.057 40.745 40.800 0.003 0.000 0.953 276 D HN 0.215 nan 8.370 nan 0.000 0.478 277 L N 0.103 121.335 121.223 0.015 0.000 2.109 277 L HA -0.031 4.327 4.340 0.029 0.000 0.207 277 L C 2.431 179.326 176.870 0.042 0.000 1.086 277 L CA 0.497 55.349 54.840 0.018 0.000 0.760 277 L CB -0.237 41.817 42.059 -0.008 0.000 0.910 277 L HN -0.002 nan 8.230 nan 0.000 0.437 278 I N 0.719 121.304 120.570 0.026 0.000 2.163 278 I HA -0.323 3.865 4.170 0.029 0.000 0.243 278 I C 2.770 178.936 176.117 0.081 0.000 1.085 278 I CA 1.625 62.953 61.300 0.045 0.000 1.347 278 I CB -0.362 37.649 38.000 0.018 0.000 1.044 278 I HN 0.361 nan 8.210 nan 0.000 0.408 279 K N 0.891 121.323 120.400 0.053 0.000 2.097 279 K HA -0.085 4.252 4.320 0.029 0.000 0.205 279 K C 1.987 178.628 176.600 0.068 0.000 1.050 279 K CA 1.322 57.640 56.287 0.052 0.000 0.938 279 K CB -0.783 31.731 32.500 0.024 0.000 0.718 279 K HN 0.162 nan 8.250 nan 0.000 0.442 280 V N 1.153 121.099 119.914 0.054 0.000 2.295 280 V HA -0.268 3.869 4.120 0.029 0.000 0.246 280 V C 2.354 178.497 176.094 0.081 0.000 1.049 280 V CA 1.945 64.274 62.300 0.049 0.000 1.024 280 V CB -0.753 31.089 31.823 0.032 0.000 0.648 280 V HN 0.318 nan 8.190 nan 0.000 0.447 281 Y N 0.936 121.233 120.300 -0.004 0.000 2.200 281 Y HA -0.214 4.351 4.550 0.026 0.000 0.290 281 Y C 2.560 178.446 175.900 -0.022 0.000 1.137 281 Y CA 2.151 60.244 58.100 -0.012 0.000 1.163 281 Y CB -0.095 38.352 38.460 -0.021 0.000 0.988 281 Y HN 0.269 nan 8.280 nan 0.000 0.518 282 E N -0.035 120.198 120.200 0.055 0.000 2.051 282 E HA -0.246 4.122 4.350 0.029 0.000 0.192 282 E C 2.040 178.569 176.600 -0.118 0.000 0.991 282 E CA 1.657 58.038 56.400 -0.032 0.000 0.799 282 E CB -0.864 28.859 29.700 0.038 0.000 0.748 282 E HN 0.510 nan 8.360 nan 0.000 0.449 283 F N 0.437 120.279 119.950 -0.180 0.000 2.095 283 F HA -0.242 4.300 4.527 0.027 0.000 0.298 283 F C 2.189 177.800 175.800 -0.315 0.000 1.104 283 F CA 1.980 59.842 58.000 -0.231 0.000 1.232 283 F CB -0.467 38.405 39.000 -0.213 0.000 0.987 283 F HN 0.067 nan 8.300 nan 0.000 0.475 284 V N -0.828 118.933 119.914 -0.255 0.000 2.343 284 V HA -0.269 3.868 4.120 0.029 0.000 0.247 284 V C 2.349 178.169 176.094 -0.456 0.000 1.051 284 V CA 2.262 64.300 62.300 -0.437 0.000 1.036 284 V CB -1.277 30.242 31.823 -0.507 0.000 0.654 284 V HN 0.450 nan 8.190 nan 0.000 0.451 285 K N 0.438 120.552 120.400 -0.477 0.000 2.026 285 K HA -0.216 4.121 4.320 0.029 0.000 0.208 285 K C 1.817 178.209 176.600 -0.345 0.000 1.048 285 K CA 2.216 58.258 56.287 -0.407 0.000 0.929 285 K CB -0.326 31.913 32.500 -0.434 0.000 0.713 285 K HN 0.552 nan 8.250 nan 0.000 0.439 286 D N -0.605 119.567 120.400 -0.379 0.000 2.289 286 D HA -0.003 4.654 4.640 0.029 0.000 0.207 286 D C 1.135 177.163 176.300 -0.454 0.000 0.966 286 D CA 0.723 54.510 54.000 -0.355 0.000 0.868 286 D CB 0.529 41.148 40.800 -0.302 0.000 0.943 286 D HN 0.113 nan 8.370 nan 0.000 0.514 287 S N -1.052 114.257 115.700 -0.651 0.000 2.589 287 S HA 0.274 4.761 4.470 0.029 0.000 0.235 287 S C 1.659 175.966 174.600 -0.487 0.000 1.051 287 S CA -0.261 57.510 58.200 -0.715 0.000 0.978 287 S CB 1.196 63.553 63.200 -1.405 0.000 0.929 287 S HN 0.067 nan 8.310 nan 0.000 0.523 288 L N 0.261 121.234 121.223 -0.418 0.000 2.624 288 L HA 0.379 4.736 4.340 0.029 0.000 0.222 288 L C 1.695 178.458 176.870 -0.179 0.000 1.046 288 L CA 0.521 55.227 54.840 -0.222 0.000 0.872 288 L CB -0.492 41.464 42.059 -0.172 0.000 1.190 288 L HN 0.442 nan 8.230 nan 0.000 0.487 289 G N 1.314 109.984 108.800 -0.216 0.000 2.596 289 G HA2 -0.445 3.532 3.960 0.029 0.000 0.304 289 G HA3 -0.445 3.532 3.960 0.029 0.000 0.304 289 G C 0.851 175.723 174.900 -0.047 0.000 1.189 289 G CA 0.868 45.867 45.100 -0.168 0.000 0.986 289 G HN 0.327 nan 8.290 nan 0.000 0.548 290 T N -0.185 114.360 114.554 -0.015 0.000 3.107 290 T HA 0.561 4.928 4.350 0.029 0.000 0.249 290 T C 1.215 175.985 174.700 0.117 0.000 1.096 290 T CA 0.532 62.674 62.100 0.070 0.000 1.012 290 T CB -0.034 68.879 68.868 0.074 0.000 0.977 290 T HN 0.547 nan 8.240 nan 0.000 0.527 291 L N 2.540 123.836 121.223 0.121 0.000 2.410 291 L HA 0.332 4.689 4.340 0.029 0.000 0.273 291 L C -2.253 174.778 176.870 0.268 0.000 1.152 291 L CA -2.220 52.722 54.840 0.169 0.000 0.855 291 L CB 0.295 42.438 42.059 0.139 0.000 1.129 291 L HN -0.002 nan 8.230 nan 0.000 0.463 292 P HA 0.212 nan 4.420 nan 0.000 0.271 292 P C -1.047 176.466 177.300 0.355 0.000 1.218 292 P CA -0.027 63.190 63.100 0.196 0.000 0.780 292 P CB 0.580 32.303 31.700 0.038 0.000 0.901 293 F N -1.341 118.753 119.950 0.240 0.000 2.715 293 F HA 0.797 5.350 4.527 0.044 0.000 0.318 293 F C -0.808 175.118 175.800 0.210 0.000 1.141 293 F CA -1.184 57.024 58.000 0.348 0.000 0.950 293 F CB 0.906 40.109 39.000 0.338 0.000 1.374 293 F HN 0.316 nan 8.300 nan 0.000 0.477 294 S N -0.872 114.975 115.700 0.245 0.000 2.600 294 S HA 0.624 5.112 4.470 0.029 0.000 0.300 294 S C -2.662 172.078 174.600 0.233 0.000 1.087 294 S CA -1.674 56.529 58.200 0.004 0.000 0.965 294 S CB 2.203 65.154 63.200 -0.416 0.000 1.089 294 S HN 0.437 nan 8.310 nan 0.000 0.496 295 P HA -0.029 nan 4.420 nan 0.000 0.218 295 P C 1.368 178.723 177.300 0.093 0.000 1.148 295 P CA 1.062 64.243 63.100 0.136 0.000 0.822 295 P CB 0.067 31.811 31.700 0.073 0.000 0.784 296 R N -1.402 119.107 120.500 0.017 0.000 2.081 296 R HA -0.143 4.215 4.340 0.029 0.000 0.235 296 R C 2.309 178.684 176.300 0.125 0.000 1.131 296 R CA 1.375 57.486 56.100 0.019 0.000 0.960 296 R CB -0.916 29.354 30.300 -0.050 0.000 0.856 296 R HN 0.448 nan 8.270 nan 0.000 0.436 297 H N 0.227 119.377 119.070 0.134 0.000 2.390 297 H HA -0.129 4.444 4.556 0.028 0.000 0.298 297 H C 2.109 177.585 175.328 0.246 0.000 1.106 297 H CA 1.193 57.343 56.048 0.170 0.000 1.297 297 H CB 0.004 29.916 29.762 0.251 0.000 1.375 297 H HN 0.133 nan 8.280 nan 0.000 0.509 298 L N 0.197 121.619 121.223 0.333 0.000 2.156 298 L HA -0.125 4.232 4.340 0.029 0.000 0.208 298 L C 1.573 178.498 176.870 0.092 0.000 1.095 298 L CA 0.624 55.574 54.840 0.185 0.000 0.770 298 L CB -0.145 41.951 42.059 0.062 0.000 0.914 298 L HN 0.238 nan 8.230 nan 0.000 0.439 299 D N -0.755 119.699 120.400 0.090 0.000 2.310 299 D HA -0.195 4.462 4.640 0.029 0.000 0.212 299 D C 1.800 178.116 176.300 0.028 0.000 0.965 299 D CA 0.795 54.816 54.000 0.035 0.000 0.879 299 D CB -0.043 40.777 40.800 0.033 0.000 0.921 299 D HN 0.330 nan 8.370 nan 0.000 0.510 300 Y N 0.150 120.393 120.300 -0.094 0.000 2.200 300 Y HA -0.259 4.308 4.550 0.030 0.000 0.290 300 Y C 1.360 177.087 175.900 -0.289 0.000 1.137 300 Y CA 1.499 59.466 58.100 -0.221 0.000 1.163 300 Y CB -0.382 37.879 38.460 -0.332 0.000 0.988 300 Y HN -0.037 nan 8.280 nan 0.000 0.518 301 Y N 0.432 120.672 120.300 -0.100 0.000 2.546 301 Y HA 0.234 4.800 4.550 0.027 0.000 0.287 301 Y C 1.798 177.538 175.900 -0.266 0.000 1.158 301 Y CA 0.388 58.337 58.100 -0.252 0.000 1.307 301 Y CB -0.434 37.838 38.460 -0.313 0.000 1.036 301 Y HN 0.210 nan 8.280 nan 0.000 0.532 302 G N 0.829 109.570 108.800 -0.098 0.000 2.333 302 G HA2 -0.277 3.700 3.960 0.029 0.000 0.296 302 G HA3 -0.277 3.700 3.960 0.029 0.000 0.296 302 G C 0.698 175.532 174.900 -0.110 0.000 1.059 302 G CA 0.483 45.524 45.100 -0.099 0.000 1.050 302 G HN 0.456 nan 8.290 nan 0.000 0.508 303 L N -1.253 119.882 121.223 -0.147 0.000 2.022 303 L HA 0.102 4.459 4.340 0.029 0.000 0.204 303 L C 1.531 178.344 176.870 -0.096 0.000 1.076 303 L CA 1.196 55.932 54.840 -0.173 0.000 0.749 303 L CB -0.189 41.717 42.059 -0.255 0.000 0.903 303 L HN 0.262 nan 8.230 nan 0.000 0.439 304 V N 0.312 120.182 119.914 -0.073 0.000 2.483 304 V HA 0.140 4.278 4.120 0.029 0.000 0.295 304 V C 0.157 176.229 176.094 -0.035 0.000 1.035 304 V CA -0.961 61.313 62.300 -0.044 0.000 0.896 304 V CB 1.522 33.325 31.823 -0.032 0.000 0.986 304 V HN 0.142 nan 8.190 nan 0.000 0.447 305 K N 3.008 123.391 120.400 -0.028 0.000 2.430 305 K HA 0.315 4.653 4.320 0.029 0.000 0.280 305 K C 1.115 177.704 176.600 -0.018 0.000 1.063 305 K CA 1.202 57.475 56.287 -0.022 0.000 1.071 305 K CB -0.293 32.197 32.500 -0.017 0.000 0.899 305 K HN 1.112 nan 8.250 nan 0.000 0.473 306 G N 2.313 111.103 108.800 -0.017 0.000 2.176 306 G HA2 -0.126 3.851 3.960 0.029 0.000 0.232 306 G HA3 -0.126 3.851 3.960 0.029 0.000 0.232 306 G C 0.376 175.269 174.900 -0.011 0.000 0.986 306 G CA -0.264 44.829 45.100 -0.012 0.000 0.643 306 G HN 1.403 nan 8.290 nan 0.000 0.522 307 G N -1.572 107.219 108.800 -0.015 0.000 2.539 307 G HA2 0.415 4.393 3.960 0.029 0.000 0.686 307 G HA3 0.415 4.393 3.960 0.029 0.000 0.686 307 G C 0.620 175.512 174.900 -0.014 0.000 1.258 307 G CA 0.784 45.877 45.100 -0.012 0.000 0.846 307 G HN 1.847 nan 8.290 nan 0.000 0.647 308 S N -0.164 115.529 115.700 -0.010 0.000 2.548 308 S HA 0.188 4.675 4.470 0.029 0.000 0.215 308 S C 2.232 176.822 174.600 -0.017 0.000 0.976 308 S CA 1.190 59.382 58.200 -0.014 0.000 0.908 308 S CB 0.280 63.474 63.200 -0.009 0.000 0.781 308 S HN 1.565 nan 8.310 nan 0.000 0.519 309 L N 2.259 123.476 121.223 -0.009 0.000 1.989 309 L HA -0.048 4.309 4.340 0.029 0.000 0.211 309 L C 2.274 179.129 176.870 -0.026 0.000 1.071 309 L CA 1.895 56.727 54.840 -0.013 0.000 0.749 309 L CB -0.645 41.420 42.059 0.010 0.000 0.890 309 L HN 0.175 nan 8.230 nan 0.000 0.431 310 K N -0.933 119.459 120.400 -0.013 0.000 2.063 310 K HA -0.128 4.210 4.320 0.029 0.000 0.208 310 K C 2.097 178.683 176.600 -0.023 0.000 1.048 310 K CA 1.587 57.867 56.287 -0.012 0.000 0.928 310 K CB -0.294 32.203 32.500 -0.004 0.000 0.713 310 K HN 0.361 nan 8.250 nan 0.000 0.442 311 S N 0.891 116.576 115.700 -0.026 0.000 2.356 311 S HA -0.112 4.375 4.470 0.029 0.000 0.223 311 S C 2.166 176.736 174.600 -0.050 0.000 1.032 311 S CA 1.246 59.431 58.200 -0.025 0.000 1.005 311 S CB -0.223 62.969 63.200 -0.014 0.000 0.867 311 S HN 0.050 nan 8.310 nan 0.000 0.449 312 V N 2.960 122.813 119.914 -0.102 0.000 2.343 312 V HA -0.173 3.965 4.120 0.029 0.000 0.247 312 V C 2.176 178.099 176.094 -0.286 0.000 1.051 312 V CA 1.546 63.697 62.300 -0.249 0.000 1.036 312 V CB -0.827 30.725 31.823 -0.452 0.000 0.654 312 V HN 0.410 nan 8.190 nan 0.000 0.451 313 N N 0.087 118.688 118.700 -0.165 0.000 2.084 313 N HA -0.141 4.616 4.740 0.029 0.000 0.190 313 N C 1.671 177.173 175.510 -0.013 0.000 1.030 313 N CA 1.327 54.352 53.050 -0.043 0.000 0.849 313 N CB -0.492 38.001 38.487 0.010 0.000 1.012 313 N HN 0.359 nan 8.380 nan 0.000 0.423 314 L N 1.253 122.463 121.223 -0.021 0.000 2.056 314 L HA 0.034 4.391 4.340 0.029 0.000 0.207 314 L C 2.069 178.932 176.870 -0.012 0.000 1.078 314 L CA 1.117 55.951 54.840 -0.010 0.000 0.749 314 L CB -0.643 41.411 42.059 -0.009 0.000 0.901 314 L HN 0.121 nan 8.230 nan 0.000 0.433 315 L N -1.251 119.962 121.223 -0.017 0.000 2.042 315 L HA -0.252 4.105 4.340 0.029 0.000 0.210 315 L C 2.301 179.183 176.870 0.019 0.000 1.076 315 L CA 1.835 56.675 54.840 0.000 0.000 0.749 315 L CB -1.024 41.061 42.059 0.043 0.000 0.893 315 L HN 0.309 nan 8.230 nan 0.000 0.432 316 T N -0.465 114.104 114.554 0.025 0.000 2.701 316 T HA -0.265 4.102 4.350 0.029 0.000 0.263 316 T C 1.838 176.570 174.700 0.054 0.000 1.040 316 T CA 1.562 63.714 62.100 0.088 0.000 1.147 316 T CB -0.241 68.751 68.868 0.206 0.000 0.865 316 T HN 0.286 nan 8.240 nan 0.000 0.426 317 M N 0.570 120.192 119.600 0.038 0.000 2.108 317 M HA -0.146 4.351 4.480 0.029 0.000 0.257 317 M C 1.983 178.282 176.300 -0.002 0.000 1.071 317 M CA 1.862 57.172 55.300 0.017 0.000 1.093 317 M CB -0.362 32.246 32.600 0.013 0.000 1.345 317 M HN 0.225 nan 8.290 nan 0.000 0.403 318 M N -0.958 118.635 119.600 -0.012 0.000 2.630 318 M HA 0.055 4.552 4.480 0.029 0.000 0.254 318 M C 1.299 177.571 176.300 -0.047 0.000 1.092 318 M CA 0.986 56.264 55.300 -0.037 0.000 1.087 318 M CB -0.056 32.510 32.600 -0.057 0.000 1.453 318 M HN 0.701 nan 8.290 nan 0.000 0.509 319 G N 0.328 109.116 108.800 -0.021 0.000 2.176 319 G HA2 -0.259 3.718 3.960 0.029 0.000 0.253 319 G HA3 -0.259 3.718 3.960 0.029 0.000 0.253 319 G C 0.702 175.597 174.900 -0.009 0.000 0.979 319 G CA 0.091 45.179 45.100 -0.020 0.000 0.641 319 G HN 0.449 nan 8.290 nan 0.000 0.530 320 L N -0.555 120.665 121.223 -0.005 0.000 2.291 320 L HA 0.308 4.665 4.340 0.029 0.000 0.214 320 L C 1.276 178.265 176.870 0.198 0.000 1.120 320 L CA 0.863 55.730 54.840 0.044 0.000 0.799 320 L CB -0.123 41.899 42.059 -0.063 0.000 0.925 320 L HN 0.266 nan 8.230 nan 0.000 0.446 321 L N -1.460 119.867 121.223 0.174 0.000 2.370 321 L HA 0.401 4.759 4.340 0.029 0.000 0.266 321 L C -0.394 176.584 176.870 0.181 0.000 1.002 321 L CA -0.542 54.437 54.840 0.231 0.000 0.818 321 L CB 2.105 44.324 42.059 0.268 0.000 1.325 321 L HN -0.282 nan 8.230 nan 0.000 0.418 322 T N 2.929 117.584 114.554 0.168 0.000 2.744 322 T HA 0.370 4.737 4.350 0.029 0.000 0.291 322 T C -2.521 172.161 174.700 -0.029 0.000 0.957 322 T CA -1.151 60.965 62.100 0.026 0.000 1.002 322 T CB 1.162 70.013 68.868 -0.027 0.000 0.919 322 T HN 0.297 nan 8.240 nan 0.000 0.468 323 P HA 0.314 nan 4.420 nan 0.000 0.284 323 P C -1.368 175.598 177.300 -0.557 0.000 1.253 323 P CA -0.626 62.279 63.100 -0.325 0.000 0.800 323 P CB 0.617 32.210 31.700 -0.178 0.000 0.961 324 Y N 2.907 122.940 120.300 -0.445 0.000 2.787 324 Y HA 0.287 4.804 4.550 -0.054 0.000 0.352 324 Y C -1.930 173.779 175.900 -0.319 0.000 1.027 324 Y CA -2.200 55.692 58.100 -0.347 0.000 1.219 324 Y CB 1.252 39.420 38.460 -0.487 0.000 1.110 324 Y HN 0.292 nan 8.280 nan 0.000 0.614 325 P HA 0.148 nan 4.420 nan 0.000 0.274 325 P C -2.671 174.617 177.300 -0.019 0.000 1.246 325 P CA -1.811 61.231 63.100 -0.098 0.000 0.795 325 P CB 0.500 32.149 31.700 -0.084 0.000 1.006 326 P HA -0.011 nan 4.420 nan 0.000 0.263 326 P C -0.550 176.725 177.300 -0.041 0.000 1.168 326 P CA 1.116 64.230 63.100 0.023 0.000 0.759 326 P CB 0.046 31.805 31.700 0.099 0.000 0.782 327 L N 4.258 125.415 121.223 -0.110 0.000 2.305 327 L HA 0.404 4.761 4.340 0.029 0.000 0.284 327 L C 0.554 177.324 176.870 -0.168 0.000 1.013 327 L CA -0.203 54.540 54.840 -0.162 0.000 0.819 327 L CB 1.094 42.995 42.059 -0.264 0.000 1.227 327 L HN 0.310 nan 8.230 nan 0.000 0.417 328 N N 1.646 120.265 118.700 -0.135 0.000 2.321 328 N HA 0.240 4.997 4.740 0.029 0.000 0.299 328 N C -0.995 174.439 175.510 -0.127 0.000 1.048 328 N CA -0.757 52.217 53.050 -0.128 0.000 0.836 328 N CB 2.638 41.065 38.487 -0.099 0.000 1.269 328 N HN 0.569 nan 8.380 nan 0.000 0.486 329 D N 1.253 121.576 120.400 -0.129 0.000 2.376 329 D HA 0.222 4.880 4.640 0.029 0.000 0.268 329 D C 0.288 176.530 176.300 -0.096 0.000 1.252 329 D CA -0.346 53.588 54.000 -0.110 0.000 1.041 329 D CB 0.713 41.449 40.800 -0.107 0.000 1.109 329 D HN 0.431 nan 8.370 nan 0.000 0.552 330 I N -0.880 119.636 120.570 -0.089 0.000 2.696 330 I HA 0.195 4.383 4.170 0.029 0.000 0.284 330 I C -0.059 176.000 176.117 -0.097 0.000 1.129 330 I CA -0.743 60.507 61.300 -0.083 0.000 1.410 330 I CB 0.371 38.326 38.000 -0.075 0.000 1.399 330 I HN 0.005 nan 8.210 nan 0.000 0.579 331 D N 4.135 124.484 120.400 -0.084 0.000 2.525 331 D HA 0.270 4.927 4.640 0.029 0.000 0.235 331 D C 1.176 177.412 176.300 -0.107 0.000 1.137 331 D CA 1.690 55.637 54.000 -0.087 0.000 0.868 331 D CB 0.982 41.742 40.800 -0.067 0.000 1.180 331 D HN 0.990 nan 8.370 nan 0.000 0.465 332 G N 1.120 109.851 108.800 -0.115 0.000 2.284 332 G HA2 -0.320 3.657 3.960 0.029 0.000 0.247 332 G HA3 -0.320 3.657 3.960 0.029 0.000 0.247 332 G C 0.827 175.604 174.900 -0.205 0.000 1.012 332 G CA 0.351 45.366 45.100 -0.143 0.000 0.618 332 G HN 0.933 nan 8.290 nan 0.000 0.521 333 C N 0.926 120.101 119.300 -0.208 0.000 2.639 333 C HA 0.823 5.300 4.460 0.029 0.000 0.360 333 C C 0.372 175.255 174.990 -0.179 0.000 1.351 333 C CA -1.029 57.843 59.018 -0.244 0.000 2.408 333 C CB 1.244 28.858 27.740 -0.209 0.000 2.517 333 C HN 0.443 nan 8.230 nan 0.000 0.696 334 K N 1.726 122.025 120.400 -0.169 0.000 2.270 334 K HA 0.711 5.048 4.320 0.029 0.000 0.255 334 K C -1.154 175.403 176.600 -0.071 0.000 0.936 334 K CA -0.390 55.832 56.287 -0.109 0.000 0.809 334 K CB 1.889 34.332 32.500 -0.095 0.000 1.131 334 K HN 0.665 nan 8.250 nan 0.000 0.427 335 V N 1.467 121.351 119.914 -0.050 0.000 2.540 335 V HA 0.635 4.772 4.120 0.029 0.000 0.302 335 V C -0.275 175.815 176.094 -0.008 0.000 1.035 335 V CA -1.002 61.295 62.300 -0.005 0.000 0.873 335 V CB 1.730 33.563 31.823 0.018 0.000 0.992 335 V HN 0.898 nan 8.190 nan 0.000 0.428 336 A N 3.862 126.682 122.820 -0.001 0.000 2.330 336 A HA 0.926 5.263 4.320 0.029 0.000 0.329 336 A C -0.695 176.817 177.584 -0.120 0.000 1.135 336 A CA -0.610 51.392 52.037 -0.058 0.000 0.817 336 A CB 1.916 20.910 19.000 -0.010 0.000 1.269 336 A HN 0.788 nan 8.150 nan 0.000 0.469 337 Q N 0.410 120.028 119.800 -0.304 0.000 2.320 337 Q HA 0.610 4.967 4.340 0.029 0.000 0.272 337 Q C -2.315 173.310 176.000 -0.625 0.000 1.023 337 Q CA -0.317 55.179 55.803 -0.510 0.000 0.855 337 Q CB 1.550 29.865 28.738 -0.704 0.000 1.367 337 Q HN 0.638 nan 8.270 nan 0.000 0.406 338 F N 1.210 120.961 119.950 -0.332 0.000 2.576 338 F HA 0.536 5.081 4.527 0.031 0.000 0.313 338 F C -0.414 175.255 175.800 -0.219 0.000 1.078 338 F CA -0.557 57.295 58.000 -0.246 0.000 0.921 338 F CB 2.410 41.319 39.000 -0.152 0.000 1.232 338 F HN 0.535 nan 8.300 nan 0.000 0.459 339 E N 2.048 122.240 120.200 -0.014 0.000 2.311 339 E HA 0.294 4.662 4.350 0.029 0.000 0.281 339 E C -2.014 174.528 176.600 -0.097 0.000 0.905 339 E CA -0.657 55.718 56.400 -0.041 0.000 0.778 339 E CB 1.227 30.889 29.700 -0.064 0.000 1.240 339 E HN 0.625 nan 8.360 nan 0.000 0.410 340 H N 1.891 121.021 119.070 0.100 0.000 2.600 340 H HA 0.337 4.912 4.556 0.030 0.000 0.357 340 H C -0.778 174.561 175.328 0.019 0.000 1.106 340 H CA -0.470 55.609 56.048 0.050 0.000 1.193 340 H CB 2.307 32.101 29.762 0.052 0.000 1.594 340 H HN 0.402 nan 8.280 nan 0.000 0.526 341 T N 2.866 117.508 114.554 0.146 0.000 2.856 341 T HA 0.352 4.720 4.350 0.029 0.000 0.292 341 T C 0.159 174.963 174.700 0.173 0.000 0.980 341 T CA -0.451 61.725 62.100 0.127 0.000 1.091 341 T CB 0.659 69.572 68.868 0.075 0.000 0.936 341 T HN 0.158 nan 8.240 nan 0.000 0.503 342 V N 3.548 123.594 119.914 0.220 0.000 2.656 342 V HA 0.361 4.499 4.120 0.029 0.000 0.307 342 V C -1.121 175.131 176.094 0.264 0.000 1.051 342 V CA -1.080 61.344 62.300 0.207 0.000 0.893 342 V CB 1.757 33.664 31.823 0.140 0.000 0.999 342 V HN 0.819 nan 8.190 nan 0.000 0.426 343 Y N 5.423 125.759 120.300 0.060 0.000 2.320 343 Y HA 0.737 5.304 4.550 0.028 0.000 0.334 343 Y C -0.750 175.099 175.900 -0.085 0.000 1.055 343 Y CA -0.834 57.158 58.100 -0.180 0.000 1.143 343 Y CB 1.534 39.796 38.460 -0.330 0.000 1.193 343 Y HN 0.589 nan 8.280 nan 0.000 0.477 344 L N 6.522 127.260 121.223 -0.808 0.000 2.385 344 L HA 0.767 5.125 4.340 0.029 0.000 0.273 344 L C -0.941 175.512 176.870 -0.695 0.000 0.990 344 L CA -0.088 54.452 54.840 -0.499 0.000 0.821 344 L CB 1.630 43.595 42.059 -0.157 0.000 1.279 344 L HN 0.749 nan 8.230 nan 0.000 0.412 345 S N 1.716 117.163 115.700 -0.422 0.000 2.790 345 S HA 0.483 4.970 4.470 0.029 0.000 0.292 345 S C 0.297 174.784 174.600 -0.190 0.000 1.197 345 S CA -0.555 57.470 58.200 -0.291 0.000 0.851 345 S CB 1.001 64.084 63.200 -0.195 0.000 1.217 345 S HN 0.614 nan 8.310 nan 0.000 0.526 346 E N -0.390 119.667 120.200 -0.238 0.000 2.482 346 E HA 0.054 4.421 4.350 0.029 0.000 0.196 346 E C 0.974 177.485 176.600 -0.148 0.000 1.047 346 E CA 0.487 56.773 56.400 -0.191 0.000 0.869 346 E CB -0.288 29.300 29.700 -0.186 0.000 0.836 346 E HN 0.675 nan 8.360 nan 0.000 0.520 347 H N -0.644 118.459 119.070 0.054 0.000 2.462 347 H HA 0.121 4.694 4.556 0.029 0.000 0.292 347 H C 1.042 176.398 175.328 0.046 0.000 1.049 347 H CA 0.303 56.414 56.048 0.105 0.000 1.334 347 H CB 0.464 30.244 29.762 0.030 0.000 1.404 347 H HN 0.198 nan 8.280 nan 0.000 0.544 348 G N -0.401 108.447 108.800 0.080 0.000 2.320 348 G HA2 0.018 3.995 3.960 0.029 0.000 0.274 348 G HA3 0.018 3.995 3.960 0.029 0.000 0.274 348 G C -1.658 173.254 174.900 0.019 0.000 1.324 348 G CA -0.888 44.245 45.100 0.055 0.000 0.957 348 G HN 0.142 nan 8.290 nan 0.000 0.481 349 K N 0.453 120.894 120.400 0.068 0.000 2.545 349 K HA 0.565 4.902 4.320 0.029 0.000 0.252 349 K C -1.114 175.578 176.600 0.153 0.000 0.948 349 K CA -0.519 55.813 56.287 0.074 0.000 0.827 349 K CB 1.687 34.234 32.500 0.078 0.000 1.128 349 K HN 0.590 nan 8.250 nan 0.000 0.429 350 E N 3.964 124.242 120.200 0.129 0.000 2.165 350 E HA 0.231 4.598 4.350 0.029 0.000 0.266 350 E C -1.185 175.491 176.600 0.126 0.000 0.889 350 E CA -0.898 55.579 56.400 0.129 0.000 0.756 350 E CB 1.529 31.291 29.700 0.104 0.000 1.131 350 E HN 0.328 nan 8.360 nan 0.000 0.411 351 V N 7.108 127.085 119.914 0.105 0.000 2.339 351 V HA 0.081 4.218 4.120 0.029 0.000 0.261 351 V C 1.157 177.240 176.094 -0.019 0.000 1.058 351 V CA -0.023 62.290 62.300 0.021 0.000 0.897 351 V CB 0.511 32.299 31.823 -0.059 0.000 1.052 351 V HN 0.858 nan 8.190 nan 0.000 0.480 352 L N 3.559 124.797 121.223 0.024 0.000 2.179 352 L HA -0.031 4.327 4.340 0.029 0.000 0.208 352 L C 2.292 179.139 176.870 -0.037 0.000 1.096 352 L CA 1.458 56.310 54.840 0.020 0.000 0.779 352 L CB -0.116 41.993 42.059 0.085 0.000 0.922 352 L HN 0.854 nan 8.230 nan 0.000 0.443 353 T N -3.519 111.007 114.554 -0.047 0.000 3.145 353 T HA 0.131 4.499 4.350 0.029 0.000 0.255 353 T C 0.742 175.399 174.700 -0.072 0.000 1.039 353 T CA -0.517 61.555 62.100 -0.047 0.000 0.928 353 T CB -0.104 68.736 68.868 -0.048 0.000 1.029 353 T HN -0.065 nan 8.240 nan 0.000 0.554 354 R N 1.334 121.679 120.500 -0.260 0.000 2.623 354 R HA 0.538 4.896 4.340 0.029 0.000 0.271 354 R C 0.481 176.703 176.300 -0.131 0.000 1.043 354 R CA 0.600 56.505 56.100 -0.325 0.000 1.083 354 R CB -0.120 30.007 30.300 -0.289 0.000 0.974 354 R HN 0.422 nan 8.270 nan 0.000 0.436 355 G N 1.165 109.902 108.800 -0.105 0.000 2.921 355 G HA2 0.165 4.142 3.960 0.029 0.000 0.291 355 G HA3 0.165 4.142 3.960 0.029 0.000 0.291 355 G C -0.657 174.288 174.900 0.075 0.000 1.370 355 G CA -0.484 44.644 45.100 0.047 0.000 0.847 355 G HN 0.564 nan 8.290 nan 0.000 0.532 356 D N -0.042 120.447 120.400 0.149 0.000 2.269 356 D HA -0.034 4.623 4.640 0.029 0.000 0.208 356 D C 1.854 178.162 176.300 0.013 0.000 0.963 356 D CA 1.461 55.470 54.000 0.015 0.000 0.864 356 D CB 0.184 40.915 40.800 -0.115 0.000 0.936 356 D HN 0.491 nan 8.370 nan 0.000 0.505 357 D N -0.499 119.952 120.400 0.084 0.000 2.149 357 D HA -0.082 4.576 4.640 0.029 0.000 0.206 357 D C 0.991 177.449 176.300 0.264 0.000 0.967 357 D CA 0.882 54.969 54.000 0.145 0.000 0.848 357 D CB -0.273 40.666 40.800 0.233 0.000 0.998 357 D HN 0.402 nan 8.370 nan 0.000 0.474 358 Y N 0.000 120.381 120.300 0.135 0.000 2.660 358 Y HA 0.000 4.567 4.550 0.029 0.000 0.201 358 Y CA 0.000 58.203 58.100 0.171 0.000 1.940 358 Y CB 0.000 38.608 38.460 0.247 0.000 1.050 358 Y HN 0.000 nan 8.280 nan 0.000 0.758