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 1w5a_1_B DATA FIRST_RESID 22 DATA SEQUENCE LSPEDKELLE YLQQTKAKIT VVGCGGAGNN TITRLKMEGI EGAKTVAINT DATA SEQUENCE DAQQLIRTKA DKKILIGKKL TRGLGAGGNP KIGEEAAKES AEEIKAAIQD DATA SEQUENCE SDMVFITCGL GGGTGTGSAP VVAEISKKIG ALTVAVVTLP FVMEGKVRMK DATA SEQUENCE NAMEGLERLK QHTDTLVVIP NEKLFEIVPN MPLKLAFKVA DEVLINAVKG DATA SEQUENCE LVELITKDGL INVDFADVKA VMNNGGLAMI GIGESDSEKR AKEAVSMALN DATA SEQUENCE SPLLDVDIDG ATGALIHVMG PEDLTLEEAR EVVATVSSRL DPNATIIWGA DATA SEQUENCE TIDENLENTV RVLLVITGVQ SRIEFTDTGL KRKKLE 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 22 L HA 0.000 nan 4.340 nan 0.000 0.249 22 L C 0.000 176.872 176.870 0.003 0.000 1.165 22 L CA 0.000 54.842 54.840 0.003 0.000 0.813 22 L CB 0.000 42.062 42.059 0.004 0.000 0.961 23 S N 1.121 116.823 115.700 0.002 0.000 2.601 23 S HA 0.426 4.896 4.470 -0.000 0.000 0.271 23 S C -1.636 172.965 174.600 0.002 0.000 1.305 23 S CA -0.932 57.269 58.200 0.002 0.000 1.022 23 S CB 1.328 64.528 63.200 0.000 0.000 0.940 23 S HN 0.570 nan 8.310 nan 0.000 0.525 24 P HA -0.185 nan 4.420 nan 0.000 0.217 24 P C 1.200 178.500 177.300 0.001 0.000 1.148 24 P CA 1.363 64.465 63.100 0.002 0.000 0.828 24 P CB 0.110 31.810 31.700 0.001 0.000 0.783 25 E N -0.136 120.063 120.200 -0.002 0.000 2.051 25 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 25 E C 1.725 178.324 176.600 -0.002 0.000 0.991 25 E CA 1.194 57.591 56.400 -0.005 0.000 0.799 25 E CB -0.222 29.473 29.700 -0.008 0.000 0.748 25 E HN 0.111 nan 8.360 nan 0.000 0.449 26 D N 0.346 120.747 120.400 0.002 0.000 2.117 26 D HA -0.133 4.507 4.640 -0.000 0.000 0.198 26 D C 1.819 178.127 176.300 0.013 0.000 0.982 26 D CA 0.948 54.952 54.000 0.006 0.000 0.828 26 D CB -0.052 40.751 40.800 0.005 0.000 0.967 26 D HN 0.194 nan 8.370 nan 0.000 0.464 27 K N 0.778 121.185 120.400 0.012 0.000 2.063 27 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 27 K C 2.082 178.697 176.600 0.026 0.000 1.048 27 K CA 0.953 57.249 56.287 0.016 0.000 0.928 27 K CB -0.129 32.378 32.500 0.011 0.000 0.713 27 K HN 0.214 nan 8.250 nan 0.000 0.442 28 E N 1.284 121.499 120.200 0.024 0.000 2.077 28 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 28 E C 2.050 178.689 176.600 0.064 0.000 0.989 28 E CA 0.834 57.255 56.400 0.035 0.000 0.800 28 E CB 0.016 29.724 29.700 0.012 0.000 0.746 28 E HN 0.235 nan 8.360 nan 0.000 0.452 29 L N 0.579 121.830 121.223 0.046 0.000 2.093 29 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 29 L C 2.578 179.514 176.870 0.111 0.000 1.085 29 L CA 0.589 55.474 54.840 0.075 0.000 0.755 29 L CB -0.276 41.803 42.059 0.033 0.000 0.904 29 L HN 0.284 nan 8.230 nan 0.000 0.435 30 L N -0.276 120.986 121.223 0.065 0.000 1.994 30 L HA -0.268 4.072 4.340 -0.000 0.000 0.208 30 L C 2.626 179.525 176.870 0.048 0.000 1.071 30 L CA 1.629 56.497 54.840 0.047 0.000 0.745 30 L CB -0.343 41.731 42.059 0.025 0.000 0.892 30 L HN 0.351 nan 8.230 nan 0.000 0.431 31 E N -1.000 119.233 120.200 0.056 0.000 2.110 31 E HA -0.283 4.067 4.350 -0.000 0.000 0.193 31 E C 2.102 178.734 176.600 0.053 0.000 0.988 31 E CA 1.185 57.610 56.400 0.042 0.000 0.804 31 E CB -0.106 29.620 29.700 0.044 0.000 0.745 31 E HN 0.414 nan 8.360 nan 0.000 0.458 32 Y N 1.069 121.363 120.300 -0.010 0.000 2.114 32 Y HA -0.229 4.321 4.550 0.000 0.000 0.284 32 Y C 1.979 177.872 175.900 -0.013 0.000 1.143 32 Y CA 1.727 59.822 58.100 -0.009 0.000 1.135 32 Y CB -0.401 38.055 38.460 -0.007 0.000 0.980 32 Y HN 0.007 nan 8.280 nan 0.000 0.499 33 L N 0.178 121.431 121.223 0.050 0.000 1.971 33 L HA -0.356 3.984 4.340 -0.000 0.000 0.215 33 L C 2.739 179.543 176.870 -0.109 0.000 1.072 33 L CA 2.198 57.019 54.840 -0.032 0.000 0.758 33 L CB -0.815 41.265 42.059 0.035 0.000 0.889 33 L HN 0.360 nan 8.230 nan 0.000 0.433 34 Q N -0.210 119.548 119.800 -0.070 0.000 2.077 34 Q HA -0.318 4.022 4.340 -0.000 0.000 0.206 34 Q C 2.221 178.155 176.000 -0.111 0.000 0.989 34 Q CA 2.201 57.960 55.803 -0.075 0.000 0.853 34 Q CB -0.169 28.543 28.738 -0.044 0.000 0.907 34 Q HN 0.498 nan 8.270 nan 0.000 0.418 35 Q N -0.566 119.151 119.800 -0.138 0.000 2.297 35 Q HA -0.076 4.264 4.340 -0.000 0.000 0.204 35 Q C 0.622 176.482 176.000 -0.234 0.000 0.962 35 Q CA 1.382 57.088 55.803 -0.161 0.000 0.879 35 Q CB 0.189 28.840 28.738 -0.146 0.000 0.947 35 Q HN 0.290 nan 8.270 nan 0.000 0.462 36 T N 2.074 116.434 114.554 -0.323 0.000 3.439 36 T HA 0.047 4.397 4.350 -0.000 0.000 0.251 36 T C -0.266 174.309 174.700 -0.209 0.000 1.108 36 T CA -0.144 61.753 62.100 -0.338 0.000 0.982 36 T CB -0.057 68.561 68.868 -0.417 0.000 1.024 36 T HN 0.141 nan 8.240 nan 0.000 0.573 37 K N 2.656 122.952 120.400 -0.173 0.000 2.378 37 K HA -0.098 4.221 4.320 -0.000 0.000 0.250 37 K C 0.288 176.776 176.600 -0.187 0.000 1.125 37 K CA 0.113 56.309 56.287 -0.152 0.000 1.192 37 K CB -0.362 32.067 32.500 -0.118 0.000 0.751 37 K HN 0.378 nan 8.250 nan 0.000 0.502 38 A N 5.645 128.321 122.820 -0.240 0.000 2.437 38 A HA 0.087 4.407 4.320 -0.000 0.000 0.303 38 A C 0.210 177.623 177.584 -0.285 0.000 1.324 38 A CA -0.527 51.271 52.037 -0.400 0.000 0.983 38 A CB 0.150 18.801 19.000 -0.582 0.000 1.142 38 A HN 0.339 nan 8.150 nan 0.000 0.541 39 K N 3.256 123.528 120.400 -0.213 0.000 2.351 39 K HA 0.232 4.552 4.320 -0.000 0.000 0.287 39 K C -0.603 175.952 176.600 -0.075 0.000 1.068 39 K CA 0.698 56.916 56.287 -0.115 0.000 0.998 39 K CB 0.197 32.653 32.500 -0.073 0.000 0.968 39 K HN 0.622 nan 8.250 nan 0.000 0.464 40 I N 2.172 122.718 120.570 -0.040 0.000 2.436 40 I HA 0.185 4.355 4.170 -0.000 0.000 0.289 40 I C -0.133 176.018 176.117 0.057 0.000 1.010 40 I CA -0.545 60.782 61.300 0.044 0.000 1.098 40 I CB 2.173 40.207 38.000 0.056 0.000 1.266 40 I HN 0.308 nan 8.210 nan 0.000 0.434 41 T N 5.299 119.921 114.554 0.113 0.000 2.848 41 T HA 0.467 4.817 4.350 -0.000 0.000 0.285 41 T C -0.436 174.355 174.700 0.152 0.000 0.995 41 T CA -0.486 61.668 62.100 0.090 0.000 0.970 41 T CB 2.137 71.042 68.868 0.062 0.000 0.976 41 T HN 0.141 nan 8.240 nan 0.000 0.441 42 V N 3.871 123.842 119.914 0.094 0.000 2.370 42 V HA 0.476 4.596 4.120 -0.000 0.000 0.283 42 V C -0.152 175.989 176.094 0.079 0.000 1.023 42 V CA -0.679 61.688 62.300 0.113 0.000 0.857 42 V CB 1.533 33.367 31.823 0.018 0.000 0.985 42 V HN 0.710 nan 8.190 nan 0.000 0.443 43 V N 3.764 123.736 119.914 0.096 0.000 2.459 43 V HA 0.786 4.906 4.120 -0.000 0.000 0.295 43 V C 0.633 176.759 176.094 0.054 0.000 1.029 43 V CA -0.341 61.994 62.300 0.059 0.000 0.874 43 V CB 1.823 33.676 31.823 0.050 0.000 0.985 43 V HN 0.946 nan 8.190 nan 0.000 0.438 44 G N 2.846 111.667 108.800 0.034 0.000 2.487 44 G HA2 0.536 4.496 3.960 -0.000 0.000 0.314 44 G HA3 0.536 4.496 3.960 -0.000 0.000 0.314 44 G C -0.676 174.234 174.900 0.018 0.000 1.267 44 G CA -0.335 44.781 45.100 0.028 0.000 0.937 44 G HN 0.798 nan 8.290 nan 0.000 0.481 45 C N 1.539 120.849 119.300 0.017 0.000 2.355 45 C HA 0.988 5.448 4.460 -0.000 0.000 0.332 45 C C 1.022 176.014 174.990 0.005 0.000 1.255 45 C CA 0.263 59.287 59.018 0.010 0.000 1.792 45 C CB 0.276 28.023 27.740 0.011 0.000 2.300 45 C HN 1.617 nan 8.230 nan 0.000 0.515 46 G N 2.195 110.995 108.800 -0.001 0.000 2.796 46 G HA2 0.219 4.179 3.960 -0.000 0.000 0.571 46 G HA3 0.219 4.179 3.960 -0.000 0.000 0.571 46 G C 0.693 175.585 174.900 -0.014 0.000 1.370 46 G CA -0.055 45.041 45.100 -0.007 0.000 0.856 46 G HN 1.385 nan 8.290 nan 0.000 0.538 47 G N -0.222 108.564 108.800 -0.024 0.000 2.459 47 G HA2 0.193 4.153 3.960 -0.000 0.000 0.217 47 G HA3 0.193 4.153 3.960 -0.000 0.000 0.217 47 G C 2.214 177.093 174.900 -0.035 0.000 1.183 47 G CA 3.252 48.331 45.100 -0.034 0.000 0.776 47 G HN 2.076 nan 8.290 nan 0.000 0.552 48 A N 0.810 123.606 122.820 -0.042 0.000 1.877 48 A HA 0.135 4.455 4.320 -0.000 0.000 0.216 48 A C 2.744 180.324 177.584 -0.007 0.000 1.186 48 A CA 2.228 54.247 52.037 -0.030 0.000 0.620 48 A CB -1.184 17.800 19.000 -0.027 0.000 0.822 48 A HN 0.608 nan 8.150 nan 0.000 0.443 49 G N -0.073 108.726 108.800 -0.002 0.000 2.418 49 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.217 49 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.217 49 G C 1.407 176.310 174.900 0.005 0.000 1.158 49 G CA 1.158 46.263 45.100 0.008 0.000 0.771 49 G HN 0.528 nan 8.290 nan 0.000 0.545 50 N N 0.930 119.629 118.700 -0.002 0.000 2.120 50 N HA -0.111 4.629 4.740 -0.000 0.000 0.188 50 N C 1.996 177.505 175.510 -0.003 0.000 1.024 50 N CA 1.307 54.355 53.050 -0.003 0.000 0.852 50 N CB -0.544 37.939 38.487 -0.007 0.000 1.003 50 N HN 0.362 nan 8.380 nan 0.000 0.424 51 N N 0.105 118.801 118.700 -0.005 0.000 2.289 51 N HA -0.062 4.678 4.740 -0.000 0.000 0.184 51 N C 1.250 176.762 175.510 0.003 0.000 1.016 51 N CA 1.276 54.325 53.050 -0.003 0.000 0.872 51 N CB -0.155 38.329 38.487 -0.005 0.000 0.973 51 N HN 0.122 nan 8.380 nan 0.000 0.433 52 T N 0.887 115.444 114.554 0.005 0.000 2.732 52 T HA 0.009 4.359 4.350 -0.000 0.000 0.261 52 T C 1.785 176.486 174.700 0.001 0.000 1.040 52 T CA 0.674 62.779 62.100 0.007 0.000 1.145 52 T CB -0.078 68.797 68.868 0.013 0.000 0.866 52 T HN 0.134 nan 8.240 nan 0.000 0.427 53 I N 2.044 122.615 120.570 0.002 0.000 2.151 53 I HA -0.199 3.971 4.170 -0.000 0.000 0.243 53 I C 2.643 178.758 176.117 -0.005 0.000 1.080 53 I CA 1.643 62.942 61.300 -0.001 0.000 1.339 53 I CB -1.794 36.207 38.000 0.002 0.000 1.039 53 I HN 0.287 nan 8.210 nan 0.000 0.409 54 T N 0.828 115.380 114.554 -0.003 0.000 2.635 54 T HA -0.220 4.130 4.350 -0.000 0.000 0.267 54 T C 2.098 176.795 174.700 -0.005 0.000 1.040 54 T CA 1.304 63.401 62.100 -0.004 0.000 1.156 54 T CB -0.215 68.651 68.868 -0.003 0.000 0.863 54 T HN 0.248 nan 8.240 nan 0.000 0.430 55 R N 0.538 121.035 120.500 -0.004 0.000 2.081 55 R HA 0.037 4.377 4.340 -0.000 0.000 0.235 55 R C 2.549 178.842 176.300 -0.011 0.000 1.131 55 R CA 0.985 57.082 56.100 -0.005 0.000 0.960 55 R CB -0.800 29.498 30.300 -0.002 0.000 0.856 55 R HN 0.434 nan 8.270 nan 0.000 0.436 56 L N 0.552 121.766 121.223 -0.015 0.000 2.083 56 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 56 L C 2.536 179.393 176.870 -0.022 0.000 1.083 56 L CA 1.271 56.096 54.840 -0.024 0.000 0.752 56 L CB -0.460 41.581 42.059 -0.031 0.000 0.899 56 L HN 0.048 nan 8.230 nan 0.000 0.433 57 K N 0.662 121.052 120.400 -0.016 0.000 2.001 57 K HA -0.106 4.214 4.320 -0.000 0.000 0.208 57 K C 2.074 178.666 176.600 -0.013 0.000 1.048 57 K CA 1.638 57.916 56.287 -0.015 0.000 0.932 57 K CB -0.227 32.267 32.500 -0.011 0.000 0.715 57 K HN 0.084 nan 8.250 nan 0.000 0.437 58 M N 0.271 119.865 119.600 -0.010 0.000 2.067 58 M HA -0.148 4.332 4.480 -0.000 0.000 0.260 58 M C 1.761 178.055 176.300 -0.010 0.000 1.069 58 M CA 1.867 57.162 55.300 -0.009 0.000 1.117 58 M CB -0.301 32.295 32.600 -0.006 0.000 1.334 58 M HN 0.167 nan 8.290 nan 0.000 0.407 59 E N 0.090 120.284 120.200 -0.011 0.000 2.511 59 E HA 0.086 4.436 4.350 -0.000 0.000 0.196 59 E C 0.353 176.944 176.600 -0.015 0.000 1.066 59 E CA 0.042 56.434 56.400 -0.012 0.000 0.871 59 E CB -0.106 29.586 29.700 -0.013 0.000 0.863 59 E HN 0.631 nan 8.360 nan 0.000 0.520 60 G N 2.736 111.527 108.800 -0.016 0.000 2.402 60 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.241 60 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.241 60 G C -0.117 174.768 174.900 -0.024 0.000 0.871 60 G CA 0.039 45.128 45.100 -0.019 0.000 1.232 60 G HN 0.366 nan 8.290 nan 0.000 0.369 61 I N 0.737 121.288 120.570 -0.032 0.000 2.529 61 I HA 0.359 4.529 4.170 -0.000 0.000 0.284 61 I C 0.816 176.908 176.117 -0.042 0.000 1.082 61 I CA -0.579 60.695 61.300 -0.042 0.000 1.406 61 I CB 0.623 38.586 38.000 -0.062 0.000 1.405 61 I HN 0.569 nan 8.210 nan 0.000 0.548 62 E N 5.235 125.411 120.200 -0.039 0.000 2.344 62 E HA 0.249 4.599 4.350 -0.000 0.000 0.270 62 E C 0.808 177.379 176.600 -0.049 0.000 1.021 62 E CA 0.670 57.048 56.400 -0.037 0.000 0.887 62 E CB 0.670 30.355 29.700 -0.025 0.000 0.997 62 E HN 0.917 nan 8.360 nan 0.000 0.429 63 G N 2.750 111.522 108.800 -0.046 0.000 2.321 63 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.287 63 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.287 63 G C -0.121 174.745 174.900 -0.057 0.000 1.018 63 G CA 0.479 45.547 45.100 -0.053 0.000 0.855 63 G HN 0.681 nan 8.290 nan 0.000 0.507 64 A N -0.791 121.998 122.820 -0.052 0.000 2.486 64 A HA 0.796 5.116 4.320 -0.000 0.000 0.300 64 A C -0.108 177.456 177.584 -0.033 0.000 1.048 64 A CA -0.147 51.861 52.037 -0.048 0.000 0.696 64 A CB 1.357 20.309 19.000 -0.079 0.000 1.278 64 A HN 0.600 nan 8.150 nan 0.000 0.405 65 K N 1.237 121.626 120.400 -0.018 0.000 2.174 65 K HA 0.551 4.871 4.320 -0.000 0.000 0.275 65 K C -0.328 176.270 176.600 -0.003 0.000 1.015 65 K CA 0.011 56.292 56.287 -0.010 0.000 0.933 65 K CB 0.721 33.218 32.500 -0.005 0.000 1.025 65 K HN 0.788 nan 8.250 nan 0.000 0.463 66 T N -0.079 114.472 114.554 -0.005 0.000 2.797 66 T HA 0.498 4.848 4.350 -0.000 0.000 0.279 66 T C -0.540 174.163 174.700 0.004 0.000 0.991 66 T CA -0.863 61.236 62.100 -0.001 0.000 0.979 66 T CB 1.429 70.292 68.868 -0.008 0.000 0.943 66 T HN 0.204 nan 8.240 nan 0.000 0.444 67 V N 1.984 121.905 119.914 0.012 0.000 2.531 67 V HA 0.786 4.906 4.120 -0.000 0.000 0.301 67 V C -0.067 176.033 176.094 0.011 0.000 1.034 67 V CA -1.021 61.286 62.300 0.011 0.000 0.865 67 V CB 1.585 33.417 31.823 0.015 0.000 0.995 67 V HN 1.292 nan 8.190 nan 0.000 0.424 68 A N 6.495 129.319 122.820 0.006 0.000 2.318 68 A HA 0.950 5.270 4.320 -0.000 0.000 0.317 68 A C -0.630 176.956 177.584 0.003 0.000 1.159 68 A CA -0.533 51.507 52.037 0.005 0.000 0.799 68 A CB 0.891 19.892 19.000 0.002 0.000 1.194 68 A HN 1.058 nan 8.150 nan 0.000 0.479 69 I N 0.029 120.602 120.570 0.004 0.000 2.689 69 I HA 0.830 5.000 4.170 -0.000 0.000 0.299 69 I C -0.804 175.312 176.117 -0.000 0.000 1.059 69 I CA -0.811 60.490 61.300 0.001 0.000 1.055 69 I CB 2.381 40.383 38.000 0.002 0.000 1.243 69 I HN 0.748 nan 8.210 nan 0.000 0.425 70 N N 1.436 120.134 118.700 -0.002 0.000 3.521 70 N HA 0.170 4.910 4.740 -0.000 0.000 0.228 70 N C 0.028 175.535 175.510 -0.004 0.000 1.328 70 N CA 0.086 53.133 53.050 -0.004 0.000 0.907 70 N CB 1.845 40.329 38.487 -0.006 0.000 1.487 70 N HN 0.827 nan 8.380 nan 0.000 0.503 71 T N -2.580 111.972 114.554 -0.005 0.000 3.044 71 T HA 0.028 4.378 4.350 -0.000 0.000 0.255 71 T C 0.425 175.122 174.700 -0.005 0.000 1.073 71 T CA 0.522 62.619 62.100 -0.004 0.000 1.125 71 T CB -0.070 68.795 68.868 -0.004 0.000 0.908 71 T HN 0.390 nan 8.240 nan 0.000 0.480 72 D N 1.758 122.154 120.400 -0.006 0.000 2.402 72 D HA 0.453 5.093 4.640 -0.000 0.000 0.235 72 D C 1.341 177.637 176.300 -0.007 0.000 1.226 72 D CA 0.009 54.004 54.000 -0.007 0.000 0.918 72 D CB 1.127 41.921 40.800 -0.010 0.000 1.043 72 D HN 0.263 nan 8.370 nan 0.000 0.506 73 A N 4.076 126.893 122.820 -0.006 0.000 1.940 73 A HA -0.260 4.060 4.320 -0.000 0.000 0.219 73 A C 1.954 179.535 177.584 -0.005 0.000 1.176 73 A CA 1.589 53.623 52.037 -0.005 0.000 0.631 73 A CB -0.344 18.653 19.000 -0.004 0.000 0.814 73 A HN 0.578 nan 8.150 nan 0.000 0.446 74 Q N -0.092 119.704 119.800 -0.006 0.000 2.084 74 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 74 Q C 2.119 178.115 176.000 -0.008 0.000 0.978 74 Q CA 2.289 58.088 55.803 -0.006 0.000 0.844 74 Q CB -0.366 28.368 28.738 -0.007 0.000 0.898 74 Q HN 0.777 nan 8.270 nan 0.000 0.426 75 Q N -0.779 119.016 119.800 -0.010 0.000 2.123 75 Q HA -0.098 4.242 4.340 -0.000 0.000 0.199 75 Q C 1.985 177.979 176.000 -0.009 0.000 0.966 75 Q CA 1.070 56.866 55.803 -0.011 0.000 0.845 75 Q CB -0.119 28.610 28.738 -0.015 0.000 0.907 75 Q HN 0.317 nan 8.270 nan 0.000 0.439 76 L N 0.975 122.194 121.223 -0.007 0.000 2.056 76 L HA -0.121 4.219 4.340 -0.000 0.000 0.207 76 L C 2.062 178.929 176.870 -0.005 0.000 1.078 76 L CA 1.330 56.167 54.840 -0.006 0.000 0.749 76 L CB -0.386 41.670 42.059 -0.005 0.000 0.901 76 L HN 0.215 nan 8.230 nan 0.000 0.433 77 I N -0.081 120.486 120.570 -0.005 0.000 2.286 77 I HA -0.298 3.872 4.170 -0.000 0.000 0.248 77 I C 2.283 178.398 176.117 -0.004 0.000 1.115 77 I CA 1.318 62.616 61.300 -0.004 0.000 1.392 77 I CB -0.135 37.863 38.000 -0.004 0.000 1.065 77 I HN 0.397 nan 8.210 nan 0.000 0.418 78 R N -0.435 120.062 120.500 -0.005 0.000 2.310 78 R HA 0.134 4.474 4.340 -0.000 0.000 0.202 78 R C 0.330 176.627 176.300 -0.005 0.000 0.933 78 R CA 0.085 56.183 56.100 -0.005 0.000 1.054 78 R CB -0.758 29.539 30.300 -0.005 0.000 0.985 78 R HN 0.141 nan 8.270 nan 0.000 0.489 79 T N 1.408 115.959 114.554 -0.005 0.000 2.913 79 T HA 0.259 4.609 4.350 -0.000 0.000 0.287 79 T C -0.438 174.259 174.700 -0.004 0.000 1.008 79 T CA -0.287 61.811 62.100 -0.005 0.000 1.067 79 T CB 1.636 70.501 68.868 -0.005 0.000 0.996 79 T HN 0.093 nan 8.240 nan 0.000 0.513 80 K N 1.320 121.718 120.400 -0.004 0.000 2.413 80 K HA 0.723 5.043 4.320 -0.000 0.000 0.257 80 K C -0.869 175.728 176.600 -0.005 0.000 0.946 80 K CA -0.519 55.765 56.287 -0.004 0.000 0.823 80 K CB 1.748 34.246 32.500 -0.005 0.000 1.109 80 K HN 0.717 nan 8.250 nan 0.000 0.427 81 A N 1.853 124.670 122.820 -0.005 0.000 2.599 81 A HA 0.298 4.618 4.320 -0.000 0.000 0.290 81 A C -0.472 177.109 177.584 -0.005 0.000 1.101 81 A CA -0.695 51.339 52.037 -0.005 0.000 0.674 81 A CB 0.925 19.924 19.000 -0.002 0.000 1.277 81 A HN 0.645 nan 8.150 nan 0.000 0.419 82 D N -0.216 120.181 120.400 -0.006 0.000 2.224 82 D HA 0.047 4.687 4.640 -0.000 0.000 0.205 82 D C 0.267 176.564 176.300 -0.005 0.000 0.965 82 D CA 1.646 55.642 54.000 -0.006 0.000 0.852 82 D CB 0.257 41.052 40.800 -0.007 0.000 0.947 82 D HN 0.361 nan 8.370 nan 0.000 0.494 83 K N 0.148 120.547 120.400 -0.003 0.000 2.523 83 K HA 0.349 4.669 4.320 -0.000 0.000 0.257 83 K C -1.603 174.997 176.600 -0.001 0.000 0.932 83 K CA -0.590 55.696 56.287 -0.002 0.000 0.812 83 K CB 2.046 34.545 32.500 -0.001 0.000 1.326 83 K HN -0.319 nan 8.250 nan 0.000 0.433 84 K N 3.702 124.101 120.400 -0.002 0.000 2.378 84 K HA 0.567 4.887 4.320 -0.000 0.000 0.252 84 K C -0.819 175.780 176.600 -0.002 0.000 0.931 84 K CA -0.682 55.605 56.287 -0.001 0.000 0.794 84 K CB 1.826 34.325 32.500 -0.002 0.000 1.181 84 K HN 0.474 nan 8.250 nan 0.000 0.425 85 I N 3.693 124.263 120.570 -0.001 0.000 2.439 85 I HA 0.192 4.362 4.170 -0.000 0.000 0.285 85 I C -1.075 175.041 176.117 -0.003 0.000 1.021 85 I CA -1.025 60.273 61.300 -0.002 0.000 1.091 85 I CB 1.614 39.613 38.000 -0.002 0.000 1.242 85 I HN 0.338 nan 8.210 nan 0.000 0.439 86 L N 8.797 130.018 121.223 -0.003 0.000 2.268 86 L HA 0.526 4.866 4.340 -0.000 0.000 0.289 86 L C -0.061 176.807 176.870 -0.004 0.000 1.064 86 L CA -0.032 54.806 54.840 -0.004 0.000 0.824 86 L CB 0.363 42.420 42.059 -0.004 0.000 1.202 86 L HN 0.490 nan 8.230 nan 0.000 0.433 87 I N 1.809 122.376 120.570 -0.004 0.000 2.918 87 I HA 0.741 4.911 4.170 -0.000 0.000 0.316 87 I C 1.160 177.274 176.117 -0.004 0.000 1.001 87 I CA -0.435 60.862 61.300 -0.005 0.000 1.142 87 I CB 1.163 39.160 38.000 -0.005 0.000 1.356 87 I HN 0.770 nan 8.210 nan 0.000 0.524 88 G N 2.615 111.412 108.800 -0.004 0.000 2.305 88 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.287 88 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.287 88 G C 0.644 175.542 174.900 -0.003 0.000 1.036 88 G CA 0.806 45.904 45.100 -0.004 0.000 0.887 88 G HN 0.905 nan 8.290 nan 0.000 0.505 89 K N -0.258 120.140 120.400 -0.003 0.000 2.044 89 K HA -0.144 4.176 4.320 -0.000 0.000 0.210 89 K C 2.488 179.087 176.600 -0.002 0.000 1.049 89 K CA 1.835 58.120 56.287 -0.003 0.000 0.927 89 K CB -0.174 32.324 32.500 -0.003 0.000 0.713 89 K HN 0.506 nan 8.250 nan 0.000 0.443 90 K N 0.387 120.785 120.400 -0.002 0.000 2.167 90 K HA -0.055 4.265 4.320 -0.000 0.000 0.203 90 K C 2.019 178.618 176.600 -0.002 0.000 1.052 90 K CA 0.600 56.886 56.287 -0.002 0.000 0.956 90 K CB -0.036 32.463 32.500 -0.002 0.000 0.735 90 K HN -0.020 nan 8.250 nan 0.000 0.451 91 L N 0.506 121.728 121.223 -0.002 0.000 2.179 91 L HA -0.019 4.321 4.340 -0.000 0.000 0.208 91 L C 1.367 178.237 176.870 -0.001 0.000 1.096 91 L CA 1.724 56.563 54.840 -0.001 0.000 0.779 91 L CB 0.178 42.236 42.059 -0.002 0.000 0.922 91 L HN 0.045 nan 8.230 nan 0.000 0.443 92 T N -1.903 112.650 114.554 -0.001 0.000 2.986 92 T HA 0.213 4.563 4.350 -0.000 0.000 0.264 92 T C 0.190 174.889 174.700 -0.002 0.000 0.964 92 T CA -0.451 61.648 62.100 -0.001 0.000 0.895 92 T CB 0.428 69.295 68.868 -0.002 0.000 1.163 92 T HN 0.156 nan 8.240 nan 0.000 0.517 93 R N 1.109 121.608 120.500 -0.002 0.000 3.205 93 R HA -0.186 4.154 4.340 -0.000 0.000 0.249 93 R C 1.154 177.453 176.300 -0.002 0.000 0.937 93 R CA 0.306 56.405 56.100 -0.002 0.000 0.641 93 R CB -2.165 28.134 30.300 -0.001 0.000 1.114 93 R HN 0.644 nan 8.270 nan 0.000 0.451 94 G N -1.288 107.511 108.800 -0.003 0.000 2.189 94 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.267 94 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.267 94 G C 0.144 175.041 174.900 -0.004 0.000 0.975 94 G CA 0.499 45.597 45.100 -0.003 0.000 0.644 94 G HN 0.254 nan 8.290 nan 0.000 0.537 95 L N 0.533 121.754 121.223 -0.003 0.000 2.472 95 L HA 0.824 5.164 4.340 -0.000 0.000 0.256 95 L C 1.487 178.354 176.870 -0.004 0.000 1.111 95 L CA 0.335 55.173 54.840 -0.003 0.000 0.800 95 L CB 0.677 42.735 42.059 -0.002 0.000 1.286 95 L HN 0.250 nan 8.230 nan 0.000 0.479 96 G N -0.731 108.066 108.800 -0.005 0.000 2.543 96 G HA2 0.456 4.416 3.960 -0.000 0.000 0.290 96 G HA3 0.456 4.416 3.960 -0.000 0.000 0.290 96 G C 0.095 174.993 174.900 -0.003 0.000 1.310 96 G CA 0.090 45.187 45.100 -0.005 0.000 1.025 96 G HN 0.838 nan 8.290 nan 0.000 0.502 97 A N -1.384 121.434 122.820 -0.002 0.000 2.275 97 A HA 0.465 4.785 4.320 -0.000 0.000 0.212 97 A C 1.868 179.453 177.584 0.002 0.000 1.201 97 A CA 1.139 53.176 52.037 0.000 0.000 0.843 97 A CB -0.655 18.346 19.000 0.001 0.000 0.873 97 A HN 2.312 nan 8.150 nan 0.000 0.492 98 G N -1.088 107.712 108.800 0.001 0.000 2.341 98 G HA2 0.087 4.047 3.960 -0.000 0.000 0.292 98 G HA3 0.087 4.047 3.960 -0.000 0.000 0.292 98 G C 1.437 176.341 174.900 0.007 0.000 1.021 98 G CA 0.872 45.974 45.100 0.003 0.000 0.905 98 G HN 2.062 nan 8.290 nan 0.000 0.508 99 G N -1.186 107.617 108.800 0.006 0.000 2.148 99 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.254 99 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.254 99 G C 0.234 175.142 174.900 0.013 0.000 0.981 99 G CA 0.723 45.829 45.100 0.011 0.000 0.670 99 G HN 1.429 nan 8.290 nan 0.000 0.528 100 N N 0.716 119.422 118.700 0.010 0.000 2.500 100 N HA 0.419 5.159 4.740 -0.000 0.000 0.236 100 N C -1.016 174.500 175.510 0.010 0.000 1.022 100 N CA -2.016 51.040 53.050 0.011 0.000 0.935 100 N CB 1.604 40.096 38.487 0.009 0.000 1.147 100 N HN -0.010 nan 8.380 nan 0.000 0.512 101 P HA -0.110 nan 4.420 nan 0.000 0.218 101 P C 0.804 178.110 177.300 0.011 0.000 1.148 101 P CA 1.410 64.518 63.100 0.014 0.000 0.822 101 P CB 0.441 32.152 31.700 0.018 0.000 0.784 102 K N -0.949 119.457 120.400 0.010 0.000 2.097 102 K HA -0.084 4.236 4.320 -0.000 0.000 0.205 102 K C 1.894 178.497 176.600 0.005 0.000 1.050 102 K CA 1.058 57.350 56.287 0.008 0.000 0.938 102 K CB -0.500 32.005 32.500 0.008 0.000 0.718 102 K HN 0.105 nan 8.250 nan 0.000 0.442 103 I N 0.852 121.425 120.570 0.005 0.000 2.179 103 I HA -0.154 4.016 4.170 -0.000 0.000 0.242 103 I C 2.500 178.618 176.117 0.001 0.000 1.088 103 I CA 1.590 62.892 61.300 0.003 0.000 1.357 103 I CB -1.734 36.268 38.000 0.003 0.000 1.051 103 I HN 0.238 nan 8.210 nan 0.000 0.409 104 G N 0.230 109.031 108.800 0.002 0.000 2.422 104 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.218 104 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.218 104 G C 1.641 176.540 174.900 -0.001 0.000 1.146 104 G CA 0.805 45.906 45.100 0.001 0.000 0.769 104 G HN 0.495 nan 8.290 nan 0.000 0.547 105 E N 0.109 120.309 120.200 -0.000 0.000 2.028 105 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 105 E C 2.354 178.950 176.600 -0.007 0.000 0.988 105 E CA 0.915 57.313 56.400 -0.004 0.000 0.799 105 E CB -0.032 29.669 29.700 0.001 0.000 0.755 105 E HN 0.319 nan 8.360 nan 0.000 0.447 106 E N 0.470 120.668 120.200 -0.004 0.000 2.058 106 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 106 E C 2.039 178.636 176.600 -0.006 0.000 0.997 106 E CA 1.075 57.472 56.400 -0.005 0.000 0.801 106 E CB -0.399 29.300 29.700 -0.002 0.000 0.746 106 E HN 0.366 nan 8.360 nan 0.000 0.450 107 A N 1.696 124.513 122.820 -0.005 0.000 1.883 107 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 107 A C 2.460 180.039 177.584 -0.008 0.000 1.186 107 A CA 2.447 54.480 52.037 -0.006 0.000 0.624 107 A CB -0.692 18.305 19.000 -0.004 0.000 0.822 107 A HN 0.289 nan 8.150 nan 0.000 0.444 108 A N -0.351 122.463 122.820 -0.010 0.000 1.877 108 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 108 A C 2.110 179.683 177.584 -0.019 0.000 1.186 108 A CA 1.820 53.849 52.037 -0.015 0.000 0.620 108 A CB -0.457 18.532 19.000 -0.018 0.000 0.822 108 A HN 0.553 nan 8.150 nan 0.000 0.443 109 K N -0.508 119.881 120.400 -0.019 0.000 2.103 109 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 109 K C 2.099 178.690 176.600 -0.015 0.000 1.048 109 K CA 1.477 57.752 56.287 -0.021 0.000 0.930 109 K CB -0.152 32.337 32.500 -0.018 0.000 0.716 109 K HN 0.712 nan 8.250 nan 0.000 0.444 110 E N 0.611 120.804 120.200 -0.011 0.000 2.153 110 E HA -0.127 4.223 4.350 -0.000 0.000 0.194 110 E C 0.544 177.139 176.600 -0.009 0.000 0.988 110 E CA 1.090 57.484 56.400 -0.009 0.000 0.811 110 E CB 0.189 29.885 29.700 -0.007 0.000 0.746 110 E HN 0.087 nan 8.360 nan 0.000 0.466 111 S N -0.084 115.610 115.700 -0.010 0.000 2.574 111 S HA 0.318 4.788 4.470 -0.000 0.000 0.242 111 S C 1.085 175.678 174.600 -0.012 0.000 0.982 111 S CA 0.152 58.346 58.200 -0.010 0.000 0.977 111 S CB 1.043 64.238 63.200 -0.008 0.000 0.814 111 S HN 0.389 nan 8.310 nan 0.000 0.464 112 A N 2.171 124.982 122.820 -0.015 0.000 1.903 112 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 112 A C 2.112 179.687 177.584 -0.015 0.000 1.191 112 A CA 1.845 53.871 52.037 -0.019 0.000 0.638 112 A CB -0.542 18.444 19.000 -0.022 0.000 0.823 112 A HN 0.397 nan 8.150 nan 0.000 0.451 113 E N -0.343 119.850 120.200 -0.012 0.000 2.085 113 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 113 E C 1.973 178.569 176.600 -0.008 0.000 0.994 113 E CA 1.660 58.055 56.400 -0.009 0.000 0.801 113 E CB -0.263 29.432 29.700 -0.008 0.000 0.743 113 E HN 0.749 nan 8.360 nan 0.000 0.453 114 E N -0.623 119.573 120.200 -0.007 0.000 2.107 114 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 114 E C 2.098 178.695 176.600 -0.006 0.000 0.982 114 E CA 0.775 57.171 56.400 -0.006 0.000 0.809 114 E CB -0.048 29.648 29.700 -0.005 0.000 0.756 114 E HN 0.282 nan 8.360 nan 0.000 0.459 115 I N 1.059 121.624 120.570 -0.007 0.000 2.179 115 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 115 I C 2.643 178.756 176.117 -0.006 0.000 1.088 115 I CA 1.114 62.410 61.300 -0.007 0.000 1.357 115 I CB -0.284 37.709 38.000 -0.011 0.000 1.051 115 I HN 0.051 nan 8.210 nan 0.000 0.409 116 K N 1.513 121.908 120.400 -0.009 0.000 2.044 116 K HA -0.251 4.069 4.320 -0.000 0.000 0.210 116 K C 2.196 178.793 176.600 -0.004 0.000 1.049 116 K CA 1.806 58.088 56.287 -0.007 0.000 0.927 116 K CB -0.174 32.321 32.500 -0.009 0.000 0.713 116 K HN 0.305 nan 8.250 nan 0.000 0.443 117 A N 1.057 123.874 122.820 -0.004 0.000 1.908 117 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 117 A C 2.364 179.947 177.584 -0.002 0.000 1.181 117 A CA 2.015 54.050 52.037 -0.003 0.000 0.627 117 A CB -0.900 18.098 19.000 -0.004 0.000 0.818 117 A HN 0.530 nan 8.150 nan 0.000 0.445 118 A N 0.270 123.090 122.820 -0.001 0.000 1.940 118 A HA -0.060 4.260 4.320 -0.000 0.000 0.219 118 A C 1.945 179.531 177.584 0.004 0.000 1.176 118 A CA 1.595 53.633 52.037 0.001 0.000 0.631 118 A CB -0.679 18.323 19.000 0.002 0.000 0.814 118 A HN 1.095 nan 8.150 nan 0.000 0.446 119 I N -3.481 117.092 120.570 0.005 0.000 3.976 119 I HA 0.269 4.439 4.170 -0.000 0.000 0.337 119 I C 0.500 176.622 176.117 0.007 0.000 1.359 119 I CA -0.450 60.856 61.300 0.010 0.000 1.098 119 I CB -0.148 37.861 38.000 0.015 0.000 1.027 119 I HN 0.116 nan 8.210 nan 0.000 0.394 120 Q N 2.549 122.350 119.800 0.002 0.000 2.349 120 Q HA -0.050 4.290 4.340 -0.000 0.000 0.287 120 Q C 0.394 176.394 176.000 -0.000 0.000 1.044 120 Q CA 1.452 57.255 55.803 0.001 0.000 0.918 120 Q CB 0.164 28.901 28.738 -0.002 0.000 1.242 120 Q HN 0.480 nan 8.270 nan 0.000 0.405 121 D N 0.993 121.393 120.400 0.000 0.000 3.028 121 D HA -0.158 4.482 4.640 -0.000 0.000 0.207 121 D C -0.934 175.364 176.300 -0.003 0.000 1.100 121 D CA 1.177 55.175 54.000 -0.003 0.000 0.995 121 D CB -1.451 39.343 40.800 -0.009 0.000 1.108 121 D HN 0.455 nan 8.370 nan 0.000 0.421 122 S N 0.591 116.294 115.700 0.005 0.000 2.548 122 S HA 0.118 4.588 4.470 -0.000 0.000 0.277 122 S C 1.118 175.730 174.600 0.021 0.000 1.315 122 S CA -0.541 57.665 58.200 0.010 0.000 1.050 122 S CB 1.614 64.829 63.200 0.026 0.000 0.918 122 S HN 0.034 nan 8.310 nan 0.000 0.497 123 D N 1.308 121.714 120.400 0.010 0.000 2.213 123 D HA 0.081 4.721 4.640 -0.000 0.000 0.205 123 D C 0.419 176.798 176.300 0.132 0.000 0.961 123 D CA 0.920 54.950 54.000 0.050 0.000 0.853 123 D CB 0.277 41.044 40.800 -0.055 0.000 0.967 123 D HN 0.408 nan 8.370 nan 0.000 0.496 124 M N 0.732 120.395 119.600 0.104 0.000 2.371 124 M HA 0.312 4.792 4.480 -0.000 0.000 0.287 124 M C -2.234 174.129 176.300 0.105 0.000 1.149 124 M CA -0.509 54.867 55.300 0.127 0.000 0.929 124 M CB 2.865 35.614 32.600 0.247 0.000 1.683 124 M HN -0.411 nan 8.290 nan 0.000 0.470 125 V N 4.580 124.503 119.914 0.016 0.000 2.531 125 V HA 0.526 4.646 4.120 -0.000 0.000 0.301 125 V C -1.279 174.791 176.094 -0.040 0.000 1.034 125 V CA -0.480 61.855 62.300 0.059 0.000 0.865 125 V CB 1.801 33.643 31.823 0.031 0.000 0.995 125 V HN 0.705 nan 8.190 nan 0.000 0.424 126 F N 4.952 124.920 119.950 0.031 0.000 2.404 126 F HA 0.605 5.132 4.527 -0.000 0.000 0.354 126 F C 0.272 176.086 175.800 0.024 0.000 1.122 126 F CA -0.610 57.408 58.000 0.032 0.000 1.080 126 F CB 1.304 40.323 39.000 0.031 0.000 1.131 126 F HN 0.259 nan 8.300 nan 0.000 0.471 127 I N 2.934 123.585 120.570 0.135 0.000 2.330 127 I HA 0.311 4.481 4.170 -0.000 0.000 0.289 127 I C 0.009 176.185 176.117 0.099 0.000 1.001 127 I CA -0.286 61.070 61.300 0.094 0.000 1.193 127 I CB 1.616 39.644 38.000 0.048 0.000 1.345 127 I HN 0.473 nan 8.210 nan 0.000 0.461 128 T N 5.857 120.466 114.554 0.091 0.000 2.863 128 T HA 0.764 5.114 4.350 -0.000 0.000 0.285 128 T C -0.702 174.027 174.700 0.047 0.000 1.009 128 T CA -0.335 61.810 62.100 0.075 0.000 0.989 128 T CB 1.037 69.952 68.868 0.078 0.000 1.004 128 T HN 0.913 nan 8.240 nan 0.000 0.455 129 C N 1.544 120.867 119.300 0.038 0.000 3.216 129 C HA 0.900 5.360 4.460 -0.000 0.000 0.346 129 C C 0.020 175.022 174.990 0.020 0.000 1.384 129 C CA -0.607 58.426 59.018 0.025 0.000 1.208 129 C CB 0.619 28.372 27.740 0.023 0.000 1.483 129 C HN 1.121 nan 8.230 nan 0.000 0.453 130 G N 1.383 110.191 108.800 0.013 0.000 2.384 130 G HA2 0.588 4.548 3.960 -0.000 0.000 0.316 130 G HA3 0.588 4.548 3.960 -0.000 0.000 0.316 130 G C -0.623 174.286 174.900 0.015 0.000 1.160 130 G CA -0.534 44.573 45.100 0.012 0.000 0.936 130 G HN 0.905 nan 8.290 nan 0.000 0.455 131 L N 1.626 122.860 121.223 0.018 0.000 2.452 131 L HA 0.480 4.820 4.340 -0.000 0.000 0.267 131 L C 1.539 178.427 176.870 0.029 0.000 1.188 131 L CA 0.977 55.832 54.840 0.025 0.000 0.821 131 L CB 1.148 43.225 42.059 0.030 0.000 1.102 131 L HN 0.848 nan 8.230 nan 0.000 0.470 132 G N 0.993 109.812 108.800 0.032 0.000 2.316 132 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.203 132 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.203 132 G C 0.339 175.258 174.900 0.032 0.000 0.999 132 G CA -0.272 44.851 45.100 0.038 0.000 0.649 132 G HN 1.001 nan 8.290 nan 0.000 0.489 133 G N -0.590 108.223 108.800 0.021 0.000 2.531 133 G HA2 0.592 4.552 3.960 -0.000 0.000 0.281 133 G HA3 0.592 4.552 3.960 -0.000 0.000 0.281 133 G C 1.149 176.057 174.900 0.013 0.000 1.382 133 G CA 0.354 45.462 45.100 0.013 0.000 1.045 133 G HN 1.109 nan 8.290 nan 0.000 0.533 134 G N -1.774 107.031 108.800 0.008 0.000 2.510 134 G HA2 0.092 4.052 3.960 -0.000 0.000 0.212 134 G HA3 0.092 4.052 3.960 -0.000 0.000 0.212 134 G C 1.546 176.449 174.900 0.006 0.000 1.151 134 G CA 1.478 46.583 45.100 0.008 0.000 0.817 134 G HN 0.553 nan 8.290 nan 0.000 0.534 135 T N 0.934 115.489 114.554 0.003 0.000 2.770 135 T HA 0.062 4.412 4.350 -0.000 0.000 0.258 135 T C 2.504 177.206 174.700 0.004 0.000 1.039 135 T CA 1.264 63.364 62.100 0.001 0.000 1.143 135 T CB -0.565 68.302 68.868 -0.002 0.000 0.866 135 T HN 0.269 nan 8.240 nan 0.000 0.428 136 G N 1.529 110.332 108.800 0.005 0.000 2.433 136 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.216 136 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.216 136 G C 1.726 176.634 174.900 0.015 0.000 1.186 136 G CA 1.520 46.625 45.100 0.009 0.000 0.779 136 G HN 0.461 nan 8.290 nan 0.000 0.543 137 T N 0.851 115.415 114.554 0.017 0.000 2.759 137 T HA -0.048 4.302 4.350 -0.000 0.000 0.269 137 T C 2.401 177.113 174.700 0.021 0.000 1.042 137 T CA 1.545 63.659 62.100 0.023 0.000 1.140 137 T CB -0.398 68.485 68.868 0.024 0.000 0.864 137 T HN 0.369 nan 8.240 nan 0.000 0.455 138 G N 1.186 109.994 108.800 0.015 0.000 2.408 138 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.213 138 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.213 138 G C 1.909 176.812 174.900 0.005 0.000 1.177 138 G CA 0.939 46.046 45.100 0.011 0.000 0.802 138 G HN 0.613 nan 8.290 nan 0.000 0.533 139 S N 1.091 116.793 115.700 0.002 0.000 2.414 139 S HA 0.284 4.754 4.470 -0.000 0.000 0.227 139 S C 2.592 177.189 174.600 -0.006 0.000 1.022 139 S CA 1.236 59.433 58.200 -0.005 0.000 0.958 139 S CB -0.286 62.912 63.200 -0.004 0.000 0.797 139 S HN 0.516 nan 8.310 nan 0.000 0.493 140 A N 3.394 126.218 122.820 0.006 0.000 1.873 140 A HA -0.015 4.305 4.320 -0.000 0.000 0.218 140 A C 0.138 177.727 177.584 0.008 0.000 1.193 140 A CA 1.870 53.915 52.037 0.013 0.000 0.629 140 A CB -1.973 17.042 19.000 0.026 0.000 0.826 140 A HN 0.544 nan 8.150 nan 0.000 0.447 141 P HA -0.057 nan 4.420 nan 0.000 0.220 141 P C 1.450 178.684 177.300 -0.109 0.000 1.148 141 P CA 1.022 64.135 63.100 0.022 0.000 0.803 141 P CB -0.033 31.713 31.700 0.078 0.000 0.782 142 V N -0.831 119.028 119.914 -0.091 0.000 2.407 142 V HA -0.147 3.973 4.120 -0.000 0.000 0.245 142 V C 2.375 178.406 176.094 -0.106 0.000 1.041 142 V CA 1.496 63.721 62.300 -0.126 0.000 1.040 142 V CB -1.045 30.735 31.823 -0.072 0.000 0.671 142 V HN -0.036 nan 8.190 nan 0.000 0.455 143 V N 0.493 120.372 119.914 -0.058 0.000 2.427 143 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 143 V C 2.709 178.779 176.094 -0.040 0.000 1.051 143 V CA 1.873 64.151 62.300 -0.036 0.000 1.048 143 V CB -1.050 30.766 31.823 -0.010 0.000 0.666 143 V HN 0.541 nan 8.190 nan 0.000 0.456 144 A N -0.228 122.569 122.820 -0.039 0.000 1.877 144 A HA -0.279 4.041 4.320 -0.000 0.000 0.216 144 A C 2.310 179.873 177.584 -0.035 0.000 1.186 144 A CA 2.035 54.065 52.037 -0.012 0.000 0.620 144 A CB -0.505 18.519 19.000 0.040 0.000 0.822 144 A HN 0.625 nan 8.150 nan 0.000 0.443 145 E N -0.086 120.005 120.200 -0.181 0.000 2.051 145 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 145 E C 1.906 178.450 176.600 -0.093 0.000 0.991 145 E CA 1.396 57.656 56.400 -0.233 0.000 0.799 145 E CB -0.259 29.086 29.700 -0.592 0.000 0.748 145 E HN 0.653 nan 8.360 nan 0.000 0.449 146 I N 0.824 121.339 120.570 -0.092 0.000 2.264 146 I HA -0.257 3.913 4.170 -0.000 0.000 0.248 146 I C 2.733 178.836 176.117 -0.023 0.000 1.111 146 I CA 1.071 62.342 61.300 -0.048 0.000 1.382 146 I CB -0.369 37.606 38.000 -0.043 0.000 1.060 146 I HN 0.159 nan 8.210 nan 0.000 0.418 147 S N 0.775 116.464 115.700 -0.019 0.000 2.382 147 S HA -0.174 4.296 4.470 -0.000 0.000 0.228 147 S C 2.038 176.640 174.600 0.003 0.000 1.027 147 S CA 1.350 59.547 58.200 -0.004 0.000 0.991 147 S CB -0.048 63.150 63.200 -0.003 0.000 0.823 147 S HN 0.359 nan 8.310 nan 0.000 0.469 148 K N 0.539 120.945 120.400 0.009 0.000 2.103 148 K HA 0.037 4.357 4.320 -0.000 0.000 0.204 148 K C 2.293 178.902 176.600 0.016 0.000 1.052 148 K CA 0.891 57.189 56.287 0.019 0.000 0.945 148 K CB -0.120 32.406 32.500 0.044 0.000 0.722 148 K HN 0.329 nan 8.250 nan 0.000 0.443 149 K N 1.164 121.570 120.400 0.010 0.000 2.103 149 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 149 K C 1.971 178.575 176.600 0.006 0.000 1.048 149 K CA 1.370 57.661 56.287 0.007 0.000 0.930 149 K CB -0.231 32.267 32.500 -0.002 0.000 0.716 149 K HN 0.322 nan 8.250 nan 0.000 0.444 150 I N -2.587 117.985 120.570 0.005 0.000 3.749 150 I HA 0.209 4.379 4.170 -0.000 0.000 0.314 150 I C 0.661 176.785 176.117 0.012 0.000 1.267 150 I CA 0.384 61.688 61.300 0.007 0.000 1.169 150 I CB -0.283 37.720 38.000 0.005 0.000 1.009 150 I HN 0.178 nan 8.210 nan 0.000 0.444 151 G N 1.502 110.311 108.800 0.014 0.000 2.160 151 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.251 151 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.251 151 G C 0.275 175.191 174.900 0.027 0.000 1.008 151 G CA 0.119 45.230 45.100 0.018 0.000 0.724 151 G HN 0.973 nan 8.290 nan 0.000 0.514 152 A N -0.510 122.325 122.820 0.025 0.000 2.304 152 A HA 0.779 5.099 4.320 -0.000 0.000 0.301 152 A C 0.428 178.026 177.584 0.023 0.000 1.132 152 A CA -0.419 51.640 52.037 0.037 0.000 0.819 152 A CB 1.001 20.020 19.000 0.033 0.000 1.094 152 A HN 1.500 nan 8.150 nan 0.000 0.492 153 L N 2.251 123.499 121.223 0.041 0.000 2.562 153 L HA 0.232 4.572 4.340 -0.000 0.000 0.271 153 L C 0.181 177.015 176.870 -0.060 0.000 1.167 153 L CA 1.139 55.974 54.840 -0.008 0.000 0.917 153 L CB 0.050 42.114 42.059 0.008 0.000 1.187 153 L HN 0.614 nan 8.230 nan 0.000 0.482 154 T N 5.384 119.895 114.554 -0.072 0.000 2.753 154 T HA 0.528 4.878 4.350 -0.000 0.000 0.297 154 T C -0.388 174.225 174.700 -0.145 0.000 0.981 154 T CA -0.374 61.670 62.100 -0.093 0.000 0.956 154 T CB 0.717 69.565 68.868 -0.034 0.000 0.936 154 T HN 0.355 nan 8.240 nan 0.000 0.463 155 V N 2.625 122.381 119.914 -0.262 0.000 2.540 155 V HA 0.829 4.949 4.120 -0.000 0.000 0.302 155 V C -0.038 175.946 176.094 -0.183 0.000 1.035 155 V CA -1.024 61.102 62.300 -0.291 0.000 0.873 155 V CB 1.710 33.182 31.823 -0.585 0.000 0.992 155 V HN 1.008 nan 8.190 nan 0.000 0.428 156 A N 4.021 126.806 122.820 -0.058 0.000 2.355 156 A HA 0.915 5.235 4.320 -0.000 0.000 0.324 156 A C -0.960 176.662 177.584 0.062 0.000 1.117 156 A CA -0.614 51.435 52.037 0.020 0.000 0.785 156 A CB 1.852 20.868 19.000 0.028 0.000 1.254 156 A HN 0.744 nan 8.150 nan 0.000 0.453 157 V N 3.091 123.064 119.914 0.100 0.000 2.380 157 V HA 0.525 4.645 4.120 -0.000 0.000 0.286 157 V C -0.218 175.918 176.094 0.069 0.000 1.015 157 V CA -0.381 61.978 62.300 0.099 0.000 0.834 157 V CB 0.837 32.747 31.823 0.146 0.000 1.009 157 V HN 1.098 nan 8.190 nan 0.000 0.428 158 V N 1.889 121.832 119.914 0.048 0.000 3.074 158 V HA 0.981 5.101 4.120 -0.000 0.000 0.314 158 V C -0.030 176.071 176.094 0.012 0.000 1.117 158 V CA -0.482 61.837 62.300 0.033 0.000 1.014 158 V CB 2.242 34.087 31.823 0.036 0.000 1.057 158 V HN 0.796 nan 8.190 nan 0.000 0.438 159 T N 0.585 115.138 114.554 -0.002 0.000 2.940 159 T HA 0.807 5.157 4.350 -0.000 0.000 0.288 159 T C -0.948 173.728 174.700 -0.039 0.000 1.033 159 T CA -0.701 61.377 62.100 -0.036 0.000 1.033 159 T CB 1.648 70.482 68.868 -0.055 0.000 1.079 159 T HN 0.650 nan 8.240 nan 0.000 0.496 160 L N 3.006 124.182 121.223 -0.078 0.000 2.317 160 L HA 0.587 4.927 4.340 -0.000 0.000 0.281 160 L C -2.074 174.731 176.870 -0.109 0.000 1.024 160 L CA -2.402 52.401 54.840 -0.063 0.000 0.810 160 L CB 1.405 43.426 42.059 -0.063 0.000 1.240 160 L HN 0.578 nan 8.230 nan 0.000 0.427 161 P HA 0.035 nan 4.420 nan 0.000 0.270 161 P C -0.409 176.885 177.300 -0.011 0.000 1.223 161 P CA -0.118 62.989 63.100 0.012 0.000 0.785 161 P CB 0.381 32.146 31.700 0.108 0.000 0.923 162 F N -0.219 119.790 119.950 0.098 0.000 2.444 162 F HA -0.029 4.498 4.527 -0.000 0.000 0.331 162 F C 2.162 178.020 175.800 0.095 0.000 1.167 162 F CA -0.099 57.950 58.000 0.081 0.000 1.262 162 F CB -0.228 38.810 39.000 0.064 0.000 1.196 162 F HN 0.034 nan 8.300 nan 0.000 0.583 163 V N 2.439 122.538 119.914 0.309 0.000 2.490 163 V HA -0.333 3.787 4.120 -0.000 0.000 0.250 163 V C 2.197 178.386 176.094 0.159 0.000 1.061 163 V CA 2.105 64.514 62.300 0.181 0.000 1.064 163 V CB -0.892 31.011 31.823 0.134 0.000 0.670 163 V HN 0.854 nan 8.190 nan 0.000 0.461 164 M N -0.391 119.317 119.600 0.180 0.000 2.435 164 M HA -0.149 4.331 4.480 -0.000 0.000 0.262 164 M C 1.577 177.955 176.300 0.131 0.000 1.065 164 M CA 1.825 57.191 55.300 0.110 0.000 1.076 164 M CB -0.764 31.871 32.600 0.059 0.000 1.403 164 M HN 0.300 nan 8.290 nan 0.000 0.454 165 E N 1.528 121.843 120.200 0.191 0.000 2.427 165 E HA 0.247 4.597 4.350 -0.000 0.000 0.196 165 E C 0.750 177.423 176.600 0.122 0.000 1.028 165 E CA 0.311 56.820 56.400 0.182 0.000 0.864 165 E CB 0.035 29.881 29.700 0.243 0.000 0.813 165 E HN 0.744 nan 8.360 nan 0.000 0.514 166 G N 1.302 110.163 108.800 0.103 0.000 2.675 166 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.686 166 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.686 166 G C 0.044 174.985 174.900 0.068 0.000 1.215 166 G CA -0.366 44.778 45.100 0.074 0.000 0.777 166 G HN 0.011 nan 8.290 nan 0.000 0.638 167 K N 0.074 120.506 120.400 0.053 0.000 2.147 167 K HA -0.058 4.261 4.320 -0.000 0.000 0.205 167 K C 2.632 179.259 176.600 0.045 0.000 1.049 167 K CA 1.677 57.992 56.287 0.047 0.000 0.936 167 K CB -0.170 32.353 32.500 0.037 0.000 0.722 167 K HN 0.401 nan 8.250 nan 0.000 0.446 168 V N 1.606 121.547 119.914 0.044 0.000 2.343 168 V HA -0.224 3.896 4.120 -0.000 0.000 0.247 168 V C 2.278 178.399 176.094 0.045 0.000 1.051 168 V CA 1.543 63.867 62.300 0.040 0.000 1.036 168 V CB -0.453 31.391 31.823 0.036 0.000 0.654 168 V HN 0.265 nan 8.190 nan 0.000 0.451 169 R N -0.508 120.025 120.500 0.055 0.000 2.092 169 R HA -0.086 4.254 4.340 -0.000 0.000 0.231 169 R C 2.132 178.466 176.300 0.057 0.000 1.119 169 R CA 1.546 57.682 56.100 0.059 0.000 0.970 169 R CB -0.832 29.515 30.300 0.080 0.000 0.864 169 R HN 0.463 nan 8.270 nan 0.000 0.440 170 M N 1.325 120.960 119.600 0.059 0.000 2.175 170 M HA -0.088 4.392 4.480 -0.000 0.000 0.264 170 M C 2.093 178.422 176.300 0.048 0.000 1.063 170 M CA 1.648 56.980 55.300 0.052 0.000 1.119 170 M CB -0.187 32.444 32.600 0.052 0.000 1.377 170 M HN -0.042 nan 8.290 nan 0.000 0.415 171 K N -0.366 120.062 120.400 0.046 0.000 2.026 171 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 171 K C 1.693 178.319 176.600 0.044 0.000 1.048 171 K CA 2.122 58.436 56.287 0.044 0.000 0.929 171 K CB -0.263 32.260 32.500 0.038 0.000 0.713 171 K HN 0.542 nan 8.250 nan 0.000 0.439 172 N N 0.027 118.751 118.700 0.040 0.000 2.120 172 N HA -0.172 4.568 4.740 -0.000 0.000 0.188 172 N C 1.795 177.330 175.510 0.042 0.000 1.024 172 N CA 0.999 54.072 53.050 0.037 0.000 0.852 172 N CB -0.159 38.348 38.487 0.034 0.000 1.003 172 N HN 0.279 nan 8.380 nan 0.000 0.424 173 A N 1.285 124.132 122.820 0.045 0.000 1.877 173 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 173 A C 2.118 179.738 177.584 0.061 0.000 1.186 173 A CA 1.310 53.375 52.037 0.047 0.000 0.620 173 A CB -0.364 18.661 19.000 0.041 0.000 0.822 173 A HN 0.132 nan 8.150 nan 0.000 0.443 174 M N -0.797 118.845 119.600 0.069 0.000 2.159 174 M HA -0.127 4.353 4.480 -0.000 0.000 0.263 174 M C 1.963 178.316 176.300 0.088 0.000 1.063 174 M CA 1.893 57.255 55.300 0.102 0.000 1.110 174 M CB -1.313 31.351 32.600 0.106 0.000 1.374 174 M HN 0.587 nan 8.290 nan 0.000 0.411 175 E N 0.192 120.429 120.200 0.060 0.000 2.051 175 E HA -0.099 4.251 4.350 -0.000 0.000 0.192 175 E C 2.049 178.674 176.600 0.042 0.000 0.991 175 E CA 1.854 58.280 56.400 0.043 0.000 0.799 175 E CB -0.714 29.007 29.700 0.035 0.000 0.748 175 E HN 0.466 nan 8.360 nan 0.000 0.449 176 G N 0.351 109.178 108.800 0.046 0.000 2.422 176 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.218 176 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.218 176 G C 1.485 176.418 174.900 0.054 0.000 1.146 176 G CA 0.833 45.961 45.100 0.046 0.000 0.769 176 G HN 0.329 nan 8.290 nan 0.000 0.547 177 L N 0.522 121.787 121.223 0.071 0.000 2.141 177 L HA 0.060 4.400 4.340 -0.000 0.000 0.209 177 L C 2.588 179.490 176.870 0.053 0.000 1.094 177 L CA 1.986 56.882 54.840 0.093 0.000 0.763 177 L CB -0.318 41.842 42.059 0.168 0.000 0.908 177 L HN 0.299 nan 8.230 nan 0.000 0.437 178 E N -0.397 119.818 120.200 0.025 0.000 2.072 178 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 178 E C 2.367 178.946 176.600 -0.034 0.000 0.985 178 E CA 1.354 57.730 56.400 -0.041 0.000 0.801 178 E CB -0.058 29.619 29.700 -0.037 0.000 0.750 178 E HN 0.348 nan 8.360 nan 0.000 0.452 179 R N -0.467 120.038 120.500 0.008 0.000 2.075 179 R HA -0.067 4.273 4.340 -0.000 0.000 0.232 179 R C 2.295 178.634 176.300 0.065 0.000 1.126 179 R CA 1.076 57.197 56.100 0.035 0.000 0.963 179 R CB -0.442 29.898 30.300 0.066 0.000 0.858 179 R HN 0.205 nan 8.270 nan 0.000 0.435 180 L N 1.794 123.056 121.223 0.065 0.000 2.079 180 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 180 L C 2.035 178.926 176.870 0.035 0.000 1.081 180 L CA 1.797 56.683 54.840 0.078 0.000 0.752 180 L CB -0.408 41.688 42.059 0.062 0.000 0.896 180 L HN 0.001 nan 8.230 nan 0.000 0.433 181 K N -1.291 119.102 120.400 -0.012 0.000 2.360 181 K HA -0.157 4.163 4.320 -0.000 0.000 0.201 181 K C 1.766 178.302 176.600 -0.107 0.000 1.046 181 K CA 0.847 57.103 56.287 -0.051 0.000 0.945 181 K CB 0.157 32.605 32.500 -0.087 0.000 0.750 181 K HN 0.443 nan 8.250 nan 0.000 0.464 182 Q N -0.721 118.974 119.800 -0.176 0.000 2.311 182 Q HA -0.070 4.270 4.340 -0.000 0.000 0.203 182 Q C 0.718 176.408 176.000 -0.516 0.000 0.954 182 Q CA 1.043 56.624 55.803 -0.370 0.000 0.885 182 Q CB 0.294 28.722 28.738 -0.516 0.000 0.963 182 Q HN 0.533 nan 8.270 nan 0.000 0.471 183 H N -0.000 119.057 119.070 -0.022 0.000 2.785 183 H HA 0.226 4.782 4.556 -0.000 0.000 0.268 183 H C 0.182 175.495 175.328 -0.024 0.000 1.153 183 H CA 0.240 56.276 56.048 -0.021 0.000 1.111 183 H CB 0.781 30.534 29.762 -0.016 0.000 1.633 183 H HN 0.113 nan 8.280 nan 0.000 0.576 184 T N -1.801 112.777 114.554 0.039 0.000 2.885 184 T HA 0.230 4.580 4.350 -0.000 0.000 0.285 184 T C 0.598 175.287 174.700 -0.018 0.000 1.019 184 T CA -0.787 61.319 62.100 0.011 0.000 1.010 184 T CB 2.651 71.523 68.868 0.007 0.000 1.022 184 T HN -0.124 nan 8.240 nan 0.000 0.466 185 D N 1.077 121.457 120.400 -0.034 0.000 2.216 185 D HA 0.109 4.749 4.640 -0.000 0.000 0.208 185 D C 0.225 176.500 176.300 -0.041 0.000 0.960 185 D CA 0.996 54.971 54.000 -0.042 0.000 0.861 185 D CB 0.349 41.116 40.800 -0.055 0.000 0.985 185 D HN 0.603 nan 8.370 nan 0.000 0.493 186 T N 0.854 115.379 114.554 -0.047 0.000 2.991 186 T HA 0.369 4.719 4.350 -0.000 0.000 0.303 186 T C -1.202 173.486 174.700 -0.019 0.000 1.015 186 T CA -0.577 61.504 62.100 -0.031 0.000 1.007 186 T CB 2.283 71.127 68.868 -0.039 0.000 1.034 186 T HN -0.152 nan 8.240 nan 0.000 0.446 187 L N 5.257 126.486 121.223 0.010 0.000 2.337 187 L HA 0.616 4.956 4.340 -0.000 0.000 0.269 187 L C -0.889 176.007 176.870 0.044 0.000 1.018 187 L CA -0.574 54.283 54.840 0.029 0.000 0.876 187 L CB 0.685 42.770 42.059 0.045 0.000 1.236 187 L HN 0.445 nan 8.230 nan 0.000 0.436 188 V N 5.829 125.769 119.914 0.044 0.000 2.432 188 V HA 0.388 4.508 4.120 -0.000 0.000 0.271 188 V C 0.070 176.190 176.094 0.043 0.000 1.046 188 V CA -0.426 61.904 62.300 0.049 0.000 0.945 188 V CB 1.244 33.107 31.823 0.067 0.000 0.992 188 V HN 0.480 nan 8.190 nan 0.000 0.471 189 V N 6.878 126.810 119.914 0.029 0.000 2.448 189 V HA 0.516 4.636 4.120 -0.000 0.000 0.295 189 V C -0.199 175.886 176.094 -0.014 0.000 1.025 189 V CA -0.448 61.859 62.300 0.011 0.000 0.859 189 V CB 1.810 33.638 31.823 0.008 0.000 0.988 189 V HN 0.685 nan 8.190 nan 0.000 0.431 190 I N 6.848 127.402 120.570 -0.026 0.000 2.354 190 I HA 0.390 4.560 4.170 -0.000 0.000 0.286 190 I C -2.584 173.480 176.117 -0.088 0.000 1.007 190 I CA -1.985 59.285 61.300 -0.050 0.000 1.167 190 I CB 2.337 40.312 38.000 -0.043 0.000 1.320 190 I HN 0.429 nan 8.210 nan 0.000 0.458 191 P HA 0.275 nan 4.420 nan 0.000 0.284 191 P C -0.024 177.156 177.300 -0.201 0.000 1.343 191 P CA -0.274 62.749 63.100 -0.130 0.000 0.826 191 P CB 0.422 32.066 31.700 -0.094 0.000 0.956 192 N N 1.942 120.430 118.700 -0.353 0.000 2.205 192 N HA -0.240 4.500 4.740 -0.000 0.000 0.186 192 N C 1.535 176.713 175.510 -0.552 0.000 1.015 192 N CA 0.666 53.306 53.050 -0.684 0.000 0.862 192 N CB -0.019 37.623 38.487 -1.409 0.000 0.986 192 N HN 0.427 nan 8.380 nan 0.000 0.429 193 E N 1.739 121.790 120.200 -0.248 0.000 2.118 193 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 193 E C 1.277 177.952 176.600 0.126 0.000 0.992 193 E CA 1.302 57.768 56.400 0.109 0.000 0.804 193 E CB 0.083 29.852 29.700 0.116 0.000 0.741 193 E HN 0.135 nan 8.360 nan 0.000 0.458 194 K N -0.086 120.319 120.400 0.009 0.000 2.442 194 K HA -0.079 4.241 4.320 -0.000 0.000 0.198 194 K C 1.717 178.324 176.600 0.011 0.000 1.042 194 K CA 0.266 56.567 56.287 0.023 0.000 0.958 194 K CB -0.209 32.282 32.500 -0.015 0.000 0.766 194 K HN 0.196 nan 8.250 nan 0.000 0.474 195 L N -0.060 121.128 121.223 -0.058 0.000 2.191 195 L HA -0.070 4.270 4.340 -0.000 0.000 0.212 195 L C 1.790 178.608 176.870 -0.088 0.000 1.103 195 L CA 1.327 56.105 54.840 -0.104 0.000 0.769 195 L CB -0.818 41.140 42.059 -0.167 0.000 0.908 195 L HN 0.011 nan 8.230 nan 0.000 0.438 196 F N -0.165 119.837 119.950 0.087 0.000 2.407 196 F HA -0.097 4.430 4.527 0.000 0.000 0.299 196 F C 2.336 178.149 175.800 0.021 0.000 1.097 196 F CA 0.682 58.708 58.000 0.044 0.000 1.422 196 F CB -0.420 38.603 39.000 0.039 0.000 1.067 196 F HN 0.234 nan 8.300 nan 0.000 0.539 197 E N -0.265 120.040 120.200 0.175 0.000 2.371 197 E HA -0.051 4.299 4.350 -0.000 0.000 0.194 197 E C 2.194 178.833 176.600 0.065 0.000 1.012 197 E CA 0.487 56.948 56.400 0.101 0.000 0.860 197 E CB 0.041 29.782 29.700 0.069 0.000 0.811 197 E HN 0.413 nan 8.360 nan 0.000 0.502 198 I N -0.055 120.546 120.570 0.051 0.000 2.494 198 I HA -0.042 4.128 4.170 -0.000 0.000 0.250 198 I C 0.910 177.046 176.117 0.032 0.000 1.112 198 I CA 0.501 61.817 61.300 0.026 0.000 1.438 198 I CB 0.824 38.825 38.000 0.002 0.000 1.111 198 I HN -0.109 nan 8.210 nan 0.000 0.431 199 V N 2.768 122.710 119.914 0.047 0.000 2.558 199 V HA 0.388 4.508 4.120 -0.000 0.000 0.261 199 V C -2.547 173.622 176.094 0.126 0.000 0.958 199 V CA -1.893 60.440 62.300 0.056 0.000 0.852 199 V CB 0.816 32.652 31.823 0.022 0.000 1.067 199 V HN -0.068 nan 8.190 nan 0.000 0.468 200 P HA 0.120 nan 4.420 nan 0.000 0.271 200 P C -0.143 177.234 177.300 0.128 0.000 1.233 200 P CA 0.342 63.532 63.100 0.150 0.000 0.795 200 P CB 0.088 31.829 31.700 0.068 0.000 0.936 201 N N -1.505 117.229 118.700 0.057 0.000 2.664 201 N HA -0.221 4.519 4.740 -0.000 0.000 0.296 201 N C -0.454 175.100 175.510 0.073 0.000 1.153 201 N CA 0.502 53.555 53.050 0.005 0.000 0.765 201 N CB -1.137 37.341 38.487 -0.014 0.000 0.962 201 N HN 0.421 nan 8.380 nan 0.000 0.564 202 M N 1.353 121.056 119.600 0.172 0.000 2.321 202 M HA 0.515 4.995 4.480 -0.000 0.000 0.315 202 M C -2.505 173.857 176.300 0.102 0.000 1.052 202 M CA -1.901 53.498 55.300 0.164 0.000 0.936 202 M CB 1.657 34.384 32.600 0.213 0.000 1.639 202 M HN -0.016 nan 8.290 nan 0.000 0.433 203 P HA -0.006 nan 4.420 nan 0.000 0.270 203 P C 0.665 177.932 177.300 -0.054 0.000 1.223 203 P CA -0.592 62.500 63.100 -0.013 0.000 0.785 203 P CB 0.539 32.235 31.700 -0.008 0.000 0.923 204 L N 1.791 122.981 121.223 -0.055 0.000 1.963 204 L HA -0.227 4.113 4.340 -0.000 0.000 0.220 204 L C 1.913 178.752 176.870 -0.052 0.000 1.076 204 L CA 2.218 57.010 54.840 -0.080 0.000 0.772 204 L CB -0.885 41.174 42.059 0.001 0.000 0.892 204 L HN 0.398 nan 8.230 nan 0.000 0.435 205 K N 0.097 120.513 120.400 0.027 0.000 2.020 205 K HA -0.231 4.089 4.320 -0.000 0.000 0.212 205 K C 2.220 178.847 176.600 0.045 0.000 1.050 205 K CA 1.776 58.109 56.287 0.076 0.000 0.929 205 K CB -0.929 31.605 32.500 0.057 0.000 0.714 205 K HN 0.362 nan 8.250 nan 0.000 0.443 206 L N 0.874 122.094 121.223 -0.005 0.000 2.261 206 L HA -0.110 4.230 4.340 -0.000 0.000 0.216 206 L C 2.102 178.928 176.870 -0.074 0.000 1.114 206 L CA 1.877 56.706 54.840 -0.019 0.000 0.777 206 L CB -0.577 41.471 42.059 -0.018 0.000 0.910 206 L HN 0.194 nan 8.230 nan 0.000 0.440 207 A N -0.793 121.905 122.820 -0.203 0.000 1.877 207 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 207 A C 1.960 179.413 177.584 -0.218 0.000 1.186 207 A CA 1.873 53.658 52.037 -0.420 0.000 0.620 207 A CB -0.995 17.411 19.000 -0.991 0.000 0.822 207 A HN 0.428 nan 8.150 nan 0.000 0.443 208 F N 0.079 120.061 119.950 0.054 0.000 2.502 208 F HA 0.025 4.552 4.527 -0.000 0.000 0.298 208 F C 2.194 178.033 175.800 0.065 0.000 1.111 208 F CA 0.932 59.007 58.000 0.124 0.000 1.445 208 F CB 0.026 39.088 39.000 0.104 0.000 1.081 208 F HN 0.057 nan 8.300 nan 0.000 0.558 209 K N -0.032 120.470 120.400 0.170 0.000 2.167 209 K HA 0.023 4.343 4.320 -0.000 0.000 0.203 209 K C 2.212 178.852 176.600 0.067 0.000 1.052 209 K CA 0.698 57.047 56.287 0.103 0.000 0.956 209 K CB -0.590 31.948 32.500 0.064 0.000 0.735 209 K HN 0.163 nan 8.250 nan 0.000 0.451 210 V N 1.300 121.240 119.914 0.043 0.000 2.407 210 V HA -0.142 3.978 4.120 -0.000 0.000 0.245 210 V C 2.401 178.513 176.094 0.029 0.000 1.041 210 V CA 1.710 64.019 62.300 0.014 0.000 1.040 210 V CB -0.586 31.219 31.823 -0.030 0.000 0.671 210 V HN 0.217 nan 8.190 nan 0.000 0.455 211 A N -0.019 122.845 122.820 0.074 0.000 1.902 211 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 211 A C 1.978 179.601 177.584 0.065 0.000 1.181 211 A CA 2.017 54.093 52.037 0.065 0.000 0.623 211 A CB -0.630 18.457 19.000 0.145 0.000 0.818 211 A HN 0.523 nan 8.150 nan 0.000 0.443 212 D N -0.562 119.895 120.400 0.095 0.000 2.123 212 D HA -0.156 4.484 4.640 -0.000 0.000 0.196 212 D C 1.903 178.223 176.300 0.035 0.000 0.992 212 D CA 1.682 55.721 54.000 0.066 0.000 0.833 212 D CB -0.281 40.561 40.800 0.070 0.000 0.954 212 D HN 0.525 nan 8.370 nan 0.000 0.455 213 E N 0.388 120.605 120.200 0.028 0.000 2.051 213 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 213 E C 2.161 178.763 176.600 0.003 0.000 0.991 213 E CA 0.589 56.996 56.400 0.011 0.000 0.799 213 E CB -0.233 29.472 29.700 0.007 0.000 0.748 213 E HN 0.037 nan 8.360 nan 0.000 0.449 214 V N 0.665 120.579 119.914 0.001 0.000 2.295 214 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 214 V C 2.518 178.611 176.094 -0.001 0.000 1.049 214 V CA 1.736 64.032 62.300 -0.007 0.000 1.024 214 V CB -0.548 31.263 31.823 -0.020 0.000 0.648 214 V HN 0.293 nan 8.190 nan 0.000 0.447 215 L N -0.713 120.513 121.223 0.005 0.000 1.989 215 L HA -0.237 4.103 4.340 -0.000 0.000 0.211 215 L C 2.381 179.256 176.870 0.009 0.000 1.071 215 L CA 1.970 56.817 54.840 0.012 0.000 0.749 215 L CB -0.374 41.697 42.059 0.019 0.000 0.890 215 L HN 0.264 nan 8.230 nan 0.000 0.431 216 I N -0.388 120.185 120.570 0.005 0.000 2.163 216 I HA -0.351 3.819 4.170 -0.000 0.000 0.243 216 I C 2.239 178.348 176.117 -0.013 0.000 1.085 216 I CA 1.362 62.659 61.300 -0.005 0.000 1.347 216 I CB -0.466 37.531 38.000 -0.005 0.000 1.044 216 I HN 0.376 nan 8.210 nan 0.000 0.408 217 N N 0.689 119.382 118.700 -0.012 0.000 2.223 217 N HA -0.123 4.617 4.740 -0.000 0.000 0.185 217 N C 1.833 177.336 175.510 -0.010 0.000 1.016 217 N CA 1.462 54.499 53.050 -0.021 0.000 0.863 217 N CB -0.010 38.464 38.487 -0.023 0.000 0.983 217 N HN 0.377 nan 8.380 nan 0.000 0.429 218 A N 0.686 123.509 122.820 0.005 0.000 1.854 218 A HA -0.023 4.297 4.320 -0.000 0.000 0.214 218 A C 2.515 180.119 177.584 0.034 0.000 1.192 218 A CA 0.937 52.991 52.037 0.028 0.000 0.611 218 A CB -0.702 18.319 19.000 0.035 0.000 0.832 218 A HN 0.061 nan 8.150 nan 0.000 0.442 219 V N 0.464 120.385 119.914 0.013 0.000 2.270 219 V HA -0.253 3.867 4.120 -0.000 0.000 0.245 219 V C 2.564 178.588 176.094 -0.115 0.000 1.043 219 V CA 2.384 64.663 62.300 -0.034 0.000 1.014 219 V CB -0.692 31.112 31.823 -0.031 0.000 0.645 219 V HN 0.671 nan 8.190 nan 0.000 0.447 220 K N 0.245 120.600 120.400 -0.076 0.000 2.057 220 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 220 K C 2.145 178.729 176.600 -0.026 0.000 1.049 220 K CA 1.672 57.915 56.287 -0.074 0.000 0.931 220 K CB -0.610 31.861 32.500 -0.049 0.000 0.714 220 K HN 0.493 nan 8.250 nan 0.000 0.440 221 G N 1.360 110.162 108.800 0.002 0.000 2.418 221 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 221 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 221 G C 1.486 176.518 174.900 0.221 0.000 1.158 221 G CA 0.540 45.687 45.100 0.078 0.000 0.771 221 G HN 0.235 nan 8.290 nan 0.000 0.545 222 L N 0.009 121.296 121.223 0.105 0.000 2.023 222 L HA -0.048 4.292 4.340 -0.000 0.000 0.205 222 L C 3.048 179.934 176.870 0.027 0.000 1.073 222 L CA 0.638 55.555 54.840 0.128 0.000 0.745 222 L CB -0.252 41.931 42.059 0.207 0.000 0.900 222 L HN 0.120 nan 8.230 nan 0.000 0.435 223 V N -0.021 119.761 119.914 -0.221 0.000 2.261 223 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 223 V C 2.264 178.300 176.094 -0.097 0.000 1.047 223 V CA 1.931 64.039 62.300 -0.320 0.000 1.015 223 V CB -0.553 30.968 31.823 -0.503 0.000 0.642 223 V HN 0.487 nan 8.190 nan 0.000 0.446 224 E N -0.025 120.159 120.200 -0.028 0.000 2.338 224 E HA -0.203 4.147 4.350 -0.000 0.000 0.197 224 E C 2.039 178.633 176.600 -0.010 0.000 1.007 224 E CA 0.917 57.335 56.400 0.030 0.000 0.849 224 E CB -0.209 29.555 29.700 0.107 0.000 0.774 224 E HN 0.484 nan 8.360 nan 0.000 0.506 225 L N 0.530 121.705 121.223 -0.080 0.000 2.201 225 L HA -0.096 4.244 4.340 -0.000 0.000 0.212 225 L C 1.786 178.552 176.870 -0.174 0.000 1.105 225 L CA 1.511 56.115 54.840 -0.393 0.000 0.775 225 L CB 0.009 41.915 42.059 -0.255 0.000 0.913 225 L HN 0.036 nan 8.230 nan 0.000 0.440 226 I N -1.357 119.186 120.570 -0.045 0.000 3.265 226 I HA -0.043 4.127 4.170 -0.000 0.000 0.282 226 I C 1.869 177.975 176.117 -0.019 0.000 1.207 226 I CA 1.044 62.355 61.300 0.018 0.000 1.449 226 I CB -0.207 37.871 38.000 0.130 0.000 1.121 226 I HN 0.404 nan 8.210 nan 0.000 0.442 227 T N -2.412 112.119 114.554 -0.038 0.000 2.990 227 T HA 0.109 4.459 4.350 -0.000 0.000 0.250 227 T C 0.802 175.477 174.700 -0.041 0.000 1.041 227 T CA -0.199 61.872 62.100 -0.048 0.000 1.010 227 T CB 0.169 69.004 68.868 -0.055 0.000 1.003 227 T HN -0.020 nan 8.240 nan 0.000 0.499 228 K N 1.802 122.182 120.400 -0.034 0.000 2.172 228 K HA 0.309 4.629 4.320 -0.000 0.000 0.276 228 K C -1.272 175.312 176.600 -0.026 0.000 1.013 228 K CA -0.581 55.697 56.287 -0.016 0.000 0.913 228 K CB 0.618 33.132 32.500 0.023 0.000 1.055 228 K HN 0.077 nan 8.250 nan 0.000 0.461 229 D N 1.943 122.332 120.400 -0.019 0.000 2.425 229 D HA 0.235 4.875 4.640 -0.000 0.000 0.247 229 D C 0.175 176.468 176.300 -0.012 0.000 1.147 229 D CA 0.499 54.485 54.000 -0.022 0.000 0.879 229 D CB 1.430 42.221 40.800 -0.015 0.000 1.179 229 D HN 0.631 nan 8.370 nan 0.000 0.456 230 G N 0.448 109.233 108.800 -0.026 0.000 3.105 230 G HA2 0.333 4.293 3.960 -0.000 0.000 0.277 230 G HA3 0.333 4.293 3.960 -0.000 0.000 0.277 230 G C 0.573 175.464 174.900 -0.015 0.000 1.375 230 G CA -0.793 44.301 45.100 -0.010 0.000 0.962 230 G HN 0.450 nan 8.290 nan 0.000 0.541 231 L N -0.625 120.603 121.223 0.007 0.000 2.353 231 L HA 0.258 4.598 4.340 -0.000 0.000 0.220 231 L C 0.900 177.755 176.870 -0.024 0.000 1.133 231 L CA 1.020 55.868 54.840 0.014 0.000 0.798 231 L CB -0.274 41.820 42.059 0.058 0.000 0.922 231 L HN 0.257 nan 8.230 nan 0.000 0.445 232 I N -1.163 119.352 120.570 -0.092 0.000 2.894 232 I HA 0.179 4.349 4.170 -0.000 0.000 0.302 232 I C -0.723 175.261 176.117 -0.220 0.000 1.188 232 I CA -0.677 60.511 61.300 -0.188 0.000 1.014 232 I CB 2.571 40.344 38.000 -0.379 0.000 1.242 232 I HN -0.026 nan 8.210 nan 0.000 0.430 233 N N 5.035 123.612 118.700 -0.205 0.000 2.472 233 N HA 0.263 5.003 4.740 -0.000 0.000 0.277 233 N C -1.470 173.905 175.510 -0.225 0.000 1.081 233 N CA -0.318 52.630 53.050 -0.169 0.000 0.973 233 N CB 1.794 40.220 38.487 -0.103 0.000 1.105 233 N HN 0.374 nan 8.380 nan 0.000 0.470 234 V N 3.268 123.075 119.914 -0.178 0.000 2.347 234 V HA 0.191 4.311 4.120 -0.000 0.000 0.280 234 V C -0.673 175.385 176.094 -0.060 0.000 1.021 234 V CA -0.629 61.573 62.300 -0.163 0.000 0.847 234 V CB 1.086 32.819 31.823 -0.151 0.000 0.990 234 V HN 0.760 nan 8.190 nan 0.000 0.444 235 D N 4.629 125.002 120.400 -0.045 0.000 2.312 235 D HA 0.152 4.792 4.640 -0.000 0.000 0.252 235 D C 0.632 176.978 176.300 0.077 0.000 1.150 235 D CA -0.158 53.855 54.000 0.022 0.000 0.870 235 D CB 1.015 41.816 40.800 0.002 0.000 1.153 235 D HN 0.489 nan 8.370 nan 0.000 0.457 236 F N 4.095 124.031 119.950 -0.023 0.000 2.171 236 F HA -0.103 4.424 4.527 -0.000 0.000 0.300 236 F C 2.019 177.816 175.800 -0.004 0.000 1.090 236 F CA 1.559 59.553 58.000 -0.009 0.000 1.293 236 F CB -0.306 38.692 39.000 -0.004 0.000 1.013 236 F HN 0.505 nan 8.300 nan 0.000 0.486 237 A N -0.234 122.550 122.820 -0.060 0.000 1.972 237 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 237 A C 2.046 179.532 177.584 -0.163 0.000 1.169 237 A CA 1.936 53.888 52.037 -0.141 0.000 0.635 237 A CB -0.831 18.152 19.000 -0.028 0.000 0.810 237 A HN 0.423 nan 8.150 nan 0.000 0.446 238 D N -0.224 120.112 120.400 -0.106 0.000 2.123 238 D HA -0.080 4.560 4.640 -0.000 0.000 0.200 238 D C 2.153 178.381 176.300 -0.120 0.000 0.976 238 D CA 1.407 55.357 54.000 -0.083 0.000 0.831 238 D CB -0.425 40.349 40.800 -0.044 0.000 0.974 238 D HN 0.219 nan 8.370 nan 0.000 0.469 239 V N 1.687 121.508 119.914 -0.155 0.000 2.282 239 V HA -0.284 3.836 4.120 -0.000 0.000 0.249 239 V C 2.433 178.372 176.094 -0.260 0.000 1.057 239 V CA 1.679 63.880 62.300 -0.163 0.000 1.032 239 V CB -0.431 31.323 31.823 -0.116 0.000 0.645 239 V HN 0.171 nan 8.190 nan 0.000 0.447 240 K N 0.112 120.233 120.400 -0.465 0.000 2.020 240 K HA -0.223 4.097 4.320 -0.000 0.000 0.212 240 K C 2.341 178.820 176.600 -0.201 0.000 1.050 240 K CA 1.696 57.749 56.287 -0.391 0.000 0.929 240 K CB -0.582 31.655 32.500 -0.437 0.000 0.714 240 K HN 0.476 nan 8.250 nan 0.000 0.443 241 A N 0.842 123.565 122.820 -0.161 0.000 1.948 241 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 241 A C 2.304 179.846 177.584 -0.070 0.000 1.177 241 A CA 1.790 53.771 52.037 -0.094 0.000 0.636 241 A CB -0.520 18.437 19.000 -0.071 0.000 0.815 241 A HN 0.130 nan 8.150 nan 0.000 0.449 242 V N -0.964 118.908 119.914 -0.070 0.000 2.599 242 V HA -0.086 4.034 4.120 -0.000 0.000 0.245 242 V C 2.369 178.437 176.094 -0.042 0.000 1.046 242 V CA 1.689 63.966 62.300 -0.040 0.000 1.065 242 V CB -0.410 31.402 31.823 -0.018 0.000 0.703 242 V HN 0.556 nan 8.190 nan 0.000 0.464 243 M N -0.376 119.184 119.600 -0.066 0.000 2.510 243 M HA 0.060 4.540 4.480 -0.000 0.000 0.256 243 M C 1.860 178.117 176.300 -0.072 0.000 1.132 243 M CA 0.380 55.641 55.300 -0.064 0.000 1.105 243 M CB -0.364 32.191 32.600 -0.075 0.000 1.375 243 M HN 0.281 nan 8.290 nan 0.000 0.477 244 N N 1.709 120.360 118.700 -0.082 0.000 2.272 244 N HA -0.106 4.634 4.740 -0.000 0.000 0.185 244 N C 0.155 175.635 175.510 -0.050 0.000 1.014 244 N CA 1.039 54.047 53.050 -0.071 0.000 0.870 244 N CB 0.131 38.574 38.487 -0.074 0.000 0.975 244 N HN 0.401 nan 8.380 nan 0.000 0.433 245 N N -1.085 117.590 118.700 -0.042 0.000 2.628 245 N HA 0.131 4.871 4.740 -0.000 0.000 0.299 245 N C 0.608 176.105 175.510 -0.022 0.000 1.834 245 N CA -0.052 52.979 53.050 -0.031 0.000 0.871 245 N CB 0.767 39.237 38.487 -0.027 0.000 1.377 245 N HN 0.059 nan 8.380 nan 0.000 0.493 246 G N 0.113 108.899 108.800 -0.022 0.000 2.679 246 G HA2 0.185 4.145 3.960 -0.000 0.000 0.212 246 G HA3 0.185 4.145 3.960 -0.000 0.000 0.212 246 G C 1.179 176.080 174.900 0.002 0.000 1.137 246 G CA 0.600 45.695 45.100 -0.009 0.000 0.787 246 G HN 0.500 nan 8.290 nan 0.000 0.534 247 G N 0.001 108.799 108.800 -0.004 0.000 2.622 247 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.307 247 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.307 247 G C 0.107 175.022 174.900 0.026 0.000 1.226 247 G CA 0.289 45.393 45.100 0.006 0.000 0.997 247 G HN 0.766 nan 8.290 nan 0.000 0.551 248 L N 1.447 122.702 121.223 0.054 0.000 2.307 248 L HA 0.738 5.078 4.340 -0.000 0.000 0.282 248 L C 0.469 177.376 176.870 0.062 0.000 1.051 248 L CA 0.274 55.166 54.840 0.086 0.000 0.804 248 L CB 0.826 42.987 42.059 0.171 0.000 1.197 248 L HN 1.648 nan 8.230 nan 0.000 0.431 249 A N 5.954 128.805 122.820 0.052 0.000 2.515 249 A HA 0.855 5.175 4.320 -0.000 0.000 0.296 249 A C -1.024 176.579 177.584 0.030 0.000 1.094 249 A CA -0.697 51.363 52.037 0.039 0.000 0.718 249 A CB 2.047 21.070 19.000 0.038 0.000 1.307 249 A HN 0.804 nan 8.150 nan 0.000 0.408 250 M N 1.331 120.944 119.600 0.023 0.000 2.658 250 M HA 0.612 5.092 4.480 -0.000 0.000 0.295 250 M C -0.601 175.711 176.300 0.019 0.000 1.248 250 M CA -0.582 54.725 55.300 0.012 0.000 0.843 250 M CB 2.312 34.908 32.600 -0.006 0.000 1.749 250 M HN 0.779 nan 8.290 nan 0.000 0.464 251 I N -1.610 118.968 120.570 0.014 0.000 2.957 251 I HA 1.048 5.218 4.170 -0.000 0.000 0.310 251 I C -0.597 175.527 176.117 0.012 0.000 1.063 251 I CA -0.770 60.542 61.300 0.021 0.000 1.033 251 I CB 2.336 40.352 38.000 0.027 0.000 1.230 251 I HN 0.667 nan 8.210 nan 0.000 0.447 252 G N 4.314 113.124 108.800 0.017 0.000 2.687 252 G HA2 0.711 4.671 3.960 -0.000 0.000 0.301 252 G HA3 0.711 4.671 3.960 -0.000 0.000 0.301 252 G C -1.344 173.562 174.900 0.011 0.000 1.416 252 G CA -0.613 44.493 45.100 0.010 0.000 1.005 252 G HN 0.610 nan 8.290 nan 0.000 0.509 253 I N 1.222 121.794 120.570 0.003 0.000 2.545 253 I HA 0.733 4.903 4.170 -0.000 0.000 0.292 253 I C 0.302 176.418 176.117 -0.002 0.000 1.040 253 I CA -0.753 60.547 61.300 -0.000 0.000 1.068 253 I CB 2.614 40.611 38.000 -0.006 0.000 1.251 253 I HN 0.680 nan 8.210 nan 0.000 0.424 254 G N 4.536 113.334 108.800 -0.003 0.000 2.742 254 G HA2 0.692 4.652 3.960 -0.000 0.000 0.296 254 G HA3 0.692 4.652 3.960 -0.000 0.000 0.296 254 G C -1.805 173.092 174.900 -0.006 0.000 1.436 254 G CA -0.432 44.666 45.100 -0.003 0.000 0.928 254 G HN 0.684 nan 8.290 nan 0.000 0.520 255 E N -0.938 119.258 120.200 -0.006 0.000 2.430 255 E HA 0.782 5.132 4.350 -0.000 0.000 0.279 255 E C -1.201 175.397 176.600 -0.004 0.000 1.003 255 E CA -1.068 55.328 56.400 -0.006 0.000 0.801 255 E CB 2.172 31.866 29.700 -0.010 0.000 1.313 255 E HN 0.756 nan 8.360 nan 0.000 0.459 256 S N -0.173 115.525 115.700 -0.003 0.000 2.587 256 S HA 0.357 4.827 4.470 -0.000 0.000 0.269 256 S C -1.647 172.953 174.600 -0.001 0.000 1.154 256 S CA 0.034 58.233 58.200 -0.002 0.000 0.824 256 S CB 1.455 64.654 63.200 -0.001 0.000 1.118 256 S HN 0.777 nan 8.310 nan 0.000 0.462 257 D N 0.404 120.804 120.400 -0.000 0.000 2.525 257 D HA 0.206 4.846 4.640 -0.000 0.000 0.231 257 D C 0.888 177.188 176.300 0.001 0.000 1.216 257 D CA 0.399 54.399 54.000 0.001 0.000 0.813 257 D CB -0.146 40.654 40.800 0.000 0.000 1.108 257 D HN 0.491 nan 8.370 nan 0.000 0.524 258 S N -0.071 115.630 115.700 0.000 0.000 2.647 258 S HA 0.025 4.495 4.470 -0.000 0.000 0.251 258 S C 1.247 175.847 174.600 0.001 0.000 1.320 258 S CA -0.334 57.866 58.200 0.000 0.000 0.968 258 S CB 0.700 63.900 63.200 -0.000 0.000 1.005 258 S HN -0.022 nan 8.310 nan 0.000 0.576 259 E N 0.522 120.722 120.200 0.001 0.000 2.208 259 E HA 0.012 4.362 4.350 -0.000 0.000 0.193 259 E C 0.377 176.977 176.600 0.000 0.000 0.988 259 E CA 0.873 57.274 56.400 0.001 0.000 0.828 259 E CB -0.049 29.651 29.700 0.001 0.000 0.763 259 E HN 0.542 nan 8.360 nan 0.000 0.478 260 K N 1.190 121.589 120.400 -0.001 0.000 3.174 260 K HA 0.160 4.480 4.320 -0.000 0.000 0.207 260 K C 1.231 177.830 176.600 -0.002 0.000 1.190 260 K CA -0.181 56.105 56.287 -0.002 0.000 1.054 260 K CB 0.612 33.110 32.500 -0.004 0.000 1.154 260 K HN 0.044 nan 8.250 nan 0.000 0.495 261 R N -0.051 120.449 120.500 -0.000 0.000 2.091 261 R HA -0.128 4.212 4.340 -0.000 0.000 0.238 261 R C 1.798 178.098 176.300 0.000 0.000 1.136 261 R CA 1.667 57.767 56.100 0.000 0.000 0.959 261 R CB -0.436 29.865 30.300 0.003 0.000 0.856 261 R HN 0.186 nan 8.270 nan 0.000 0.437 262 A N 1.331 124.151 122.820 0.000 0.000 1.930 262 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 262 A C 2.125 179.704 177.584 -0.008 0.000 1.175 262 A CA 1.532 53.568 52.037 -0.001 0.000 0.627 262 A CB -0.313 18.686 19.000 -0.002 0.000 0.815 262 A HN 0.285 nan 8.150 nan 0.000 0.443 263 K N 0.341 120.736 120.400 -0.010 0.000 2.057 263 K HA -0.091 4.229 4.320 -0.000 0.000 0.206 263 K C 1.898 178.492 176.600 -0.010 0.000 1.050 263 K CA 1.788 58.067 56.287 -0.013 0.000 0.935 263 K CB -0.177 32.315 32.500 -0.012 0.000 0.715 263 K HN 0.637 nan 8.250 nan 0.000 0.439 264 E N -0.394 119.803 120.200 -0.006 0.000 2.107 264 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 264 E C 2.003 178.601 176.600 -0.004 0.000 0.982 264 E CA 0.847 57.244 56.400 -0.005 0.000 0.809 264 E CB -0.151 29.547 29.700 -0.003 0.000 0.756 264 E HN 0.355 nan 8.360 nan 0.000 0.459 265 A N 1.601 124.419 122.820 -0.003 0.000 1.851 265 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 265 A C 2.479 180.062 177.584 -0.002 0.000 1.195 265 A CA 1.658 53.694 52.037 -0.002 0.000 0.622 265 A CB -1.011 17.989 19.000 0.000 0.000 0.831 265 A HN 0.208 nan 8.150 nan 0.000 0.444 266 V N -0.368 119.544 119.914 -0.003 0.000 2.626 266 V HA -0.139 3.981 4.120 -0.000 0.000 0.252 266 V C 2.531 178.621 176.094 -0.006 0.000 1.067 266 V CA 2.705 65.002 62.300 -0.005 0.000 1.081 266 V CB -0.233 31.582 31.823 -0.013 0.000 0.686 266 V HN 0.628 nan 8.190 nan 0.000 0.468 267 S N -0.754 114.941 115.700 -0.007 0.000 2.371 267 S HA -0.195 4.275 4.470 -0.000 0.000 0.224 267 S C 2.011 176.608 174.600 -0.004 0.000 1.029 267 S CA 2.042 60.238 58.200 -0.006 0.000 0.978 267 S CB -0.352 62.844 63.200 -0.007 0.000 0.833 267 S HN 0.686 nan 8.310 nan 0.000 0.466 268 M N 0.789 120.387 119.600 -0.003 0.000 2.175 268 M HA -0.014 4.466 4.480 -0.000 0.000 0.264 268 M C 2.084 178.384 176.300 -0.000 0.000 1.063 268 M CA 1.545 56.844 55.300 -0.001 0.000 1.119 268 M CB -0.405 32.195 32.600 -0.001 0.000 1.377 268 M HN 0.460 nan 8.290 nan 0.000 0.415 269 A N 0.468 123.288 122.820 0.001 0.000 1.898 269 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 269 A C 1.951 179.537 177.584 0.003 0.000 1.181 269 A CA 1.319 53.358 52.037 0.003 0.000 0.620 269 A CB -0.954 18.050 19.000 0.008 0.000 0.819 269 A HN 0.573 nan 8.150 nan 0.000 0.442 270 L N -0.876 120.348 121.223 0.001 0.000 2.275 270 L HA -0.098 4.242 4.340 -0.000 0.000 0.215 270 L C 1.346 178.216 176.870 -0.001 0.000 1.119 270 L CA 0.986 55.826 54.840 -0.000 0.000 0.790 270 L CB -0.306 41.751 42.059 -0.003 0.000 0.919 270 L HN 0.376 nan 8.230 nan 0.000 0.443 271 N N -1.486 117.214 118.700 -0.001 0.000 2.236 271 N HA 0.005 4.745 4.740 -0.000 0.000 0.196 271 N C 0.343 175.853 175.510 0.000 0.000 1.114 271 N CA -0.063 52.986 53.050 -0.001 0.000 0.859 271 N CB 0.476 38.962 38.487 -0.000 0.000 0.982 271 N HN -0.037 nan 8.380 nan 0.000 0.493 272 S N 1.545 117.245 115.700 -0.000 0.000 2.549 272 S HA 0.066 4.536 4.470 -0.000 0.000 0.286 272 S C -1.330 173.268 174.600 -0.002 0.000 1.314 272 S CA -1.170 57.030 58.200 -0.001 0.000 1.062 272 S CB 0.637 63.836 63.200 -0.002 0.000 0.865 272 S HN 0.159 nan 8.310 nan 0.000 0.498 273 P HA -0.023 nan 4.420 nan 0.000 0.230 273 P C 1.113 178.406 177.300 -0.011 0.000 1.158 273 P CA 0.294 63.393 63.100 -0.002 0.000 0.769 273 P CB 0.116 31.820 31.700 0.008 0.000 0.807 274 L N -0.846 120.368 121.223 -0.015 0.000 2.376 274 L HA 0.037 4.377 4.340 -0.000 0.000 0.219 274 L C 1.800 178.658 176.870 -0.021 0.000 1.133 274 L CA 1.144 55.970 54.840 -0.024 0.000 0.816 274 L CB -1.114 40.931 42.059 -0.023 0.000 0.933 274 L HN 0.025 nan 8.230 nan 0.000 0.449 275 L N 0.096 121.311 121.223 -0.013 0.000 3.048 275 L HA 0.204 4.544 4.340 -0.000 0.000 0.234 275 L C -0.294 176.568 176.870 -0.014 0.000 1.318 275 L CA -0.281 54.553 54.840 -0.011 0.000 1.109 275 L CB 0.013 42.070 42.059 -0.003 0.000 1.480 275 L HN 0.040 nan 8.230 nan 0.000 0.495 276 D N 1.487 121.874 120.400 -0.022 0.000 2.508 276 D HA 0.333 4.973 4.640 -0.000 0.000 0.224 276 D C -0.674 175.609 176.300 -0.028 0.000 1.171 276 D CA 0.255 54.241 54.000 -0.022 0.000 1.006 276 D CB 0.486 41.270 40.800 -0.026 0.000 1.073 276 D HN 0.102 nan 8.370 nan 0.000 0.513 277 V N 2.475 122.378 119.914 -0.019 0.000 3.216 277 V HA 0.161 4.281 4.120 -0.000 0.000 0.273 277 V C -1.692 174.398 176.094 -0.008 0.000 1.664 277 V CA -1.040 61.249 62.300 -0.018 0.000 1.021 277 V CB 2.071 33.881 31.823 -0.022 0.000 1.250 277 V HN 0.240 nan 8.190 nan 0.000 0.463 278 D N 3.538 123.936 120.400 -0.004 0.000 2.351 278 D HA 0.383 5.023 4.640 -0.000 0.000 0.251 278 D C 1.075 177.377 176.300 0.003 0.000 1.137 278 D CA 0.436 54.436 54.000 -0.000 0.000 0.879 278 D CB 1.531 42.332 40.800 0.002 0.000 1.181 278 D HN 0.694 nan 8.370 nan 0.000 0.448 279 I N -0.932 119.639 120.570 0.003 0.000 3.968 279 I HA 0.033 4.203 4.170 -0.000 0.000 0.328 279 I C 1.231 177.352 176.117 0.006 0.000 1.290 279 I CA -0.194 61.109 61.300 0.006 0.000 1.163 279 I CB 0.001 38.005 38.000 0.005 0.000 1.024 279 I HN 0.061 nan 8.210 nan 0.000 0.413 280 D N 2.342 122.745 120.400 0.004 0.000 2.228 280 D HA -0.173 4.467 4.640 -0.000 0.000 0.203 280 D C 2.005 178.308 176.300 0.005 0.000 0.988 280 D CA 1.507 55.509 54.000 0.003 0.000 0.864 280 D CB -0.499 40.302 40.800 0.002 0.000 0.928 280 D HN 0.398 nan 8.370 nan 0.000 0.469 281 G N -0.605 108.200 108.800 0.007 0.000 3.088 281 G HA2 0.351 4.311 3.960 -0.000 0.000 0.217 281 G HA3 0.351 4.311 3.960 -0.000 0.000 0.217 281 G C 0.540 175.446 174.900 0.011 0.000 1.159 281 G CA 0.009 45.115 45.100 0.009 0.000 0.760 281 G HN 0.537 nan 8.290 nan 0.000 0.550 282 A N -0.057 122.770 122.820 0.011 0.000 2.565 282 A HA 0.388 4.708 4.320 -0.000 0.000 0.237 282 A C 1.487 179.079 177.584 0.013 0.000 1.053 282 A CA 0.836 52.882 52.037 0.014 0.000 0.755 282 A CB 0.335 19.344 19.000 0.014 0.000 0.980 282 A HN 0.118 nan 8.150 nan 0.000 0.506 283 T N 1.342 115.904 114.554 0.013 0.000 3.067 283 T HA 0.394 4.744 4.350 -0.000 0.000 0.261 283 T C 0.845 175.553 174.700 0.013 0.000 1.110 283 T CA 1.526 63.633 62.100 0.011 0.000 1.113 283 T CB -0.273 68.599 68.868 0.008 0.000 0.917 283 T HN 1.370 nan 8.240 nan 0.000 0.499 284 G N -0.535 108.275 108.800 0.018 0.000 2.488 284 G HA2 0.649 4.609 3.960 -0.000 0.000 0.301 284 G HA3 0.649 4.609 3.960 -0.000 0.000 0.301 284 G C -1.994 172.925 174.900 0.032 0.000 1.339 284 G CA -0.034 45.080 45.100 0.023 0.000 0.803 284 G HN 0.416 nan 8.290 nan 0.000 0.482 285 A N -0.967 121.879 122.820 0.044 0.000 2.594 285 A HA 0.730 5.050 4.320 -0.000 0.000 0.296 285 A C -1.835 175.796 177.584 0.079 0.000 1.061 285 A CA -0.492 51.579 52.037 0.056 0.000 0.689 285 A CB 1.210 20.241 19.000 0.051 0.000 1.280 285 A HN 1.082 nan 8.150 nan 0.000 0.406 286 L N 2.036 123.312 121.223 0.089 0.000 2.325 286 L HA 0.631 4.971 4.340 -0.000 0.000 0.281 286 L C -0.814 176.137 176.870 0.135 0.000 1.004 286 L CA -0.135 54.772 54.840 0.112 0.000 0.823 286 L CB 1.656 43.778 42.059 0.104 0.000 1.236 286 L HN 0.610 nan 8.230 nan 0.000 0.415 287 I N 2.540 123.218 120.570 0.180 0.000 2.382 287 I HA 0.276 4.446 4.170 -0.000 0.000 0.286 287 I C -0.569 175.708 176.117 0.267 0.000 1.002 287 I CA -0.430 60.992 61.300 0.202 0.000 1.135 287 I CB 1.410 39.525 38.000 0.192 0.000 1.288 287 I HN 0.623 nan 8.210 nan 0.000 0.448 288 H N 6.155 125.298 119.070 0.121 0.000 2.638 288 H HA 0.513 5.069 4.556 0.000 0.000 0.303 288 H C -1.231 174.155 175.328 0.097 0.000 1.034 288 H CA -0.777 55.337 56.048 0.110 0.000 1.225 288 H CB 1.240 31.046 29.762 0.074 0.000 1.394 288 H HN 0.317 nan 8.280 nan 0.000 0.477 289 V N 7.329 127.480 119.914 0.395 0.000 2.407 289 V HA 0.229 4.349 4.120 -0.000 0.000 0.278 289 V C 0.024 176.227 176.094 0.182 0.000 1.037 289 V CA -0.208 62.221 62.300 0.215 0.000 0.900 289 V CB 1.112 33.055 31.823 0.200 0.000 0.983 289 V HN 0.805 nan 8.190 nan 0.000 0.459 290 M N 4.060 123.674 119.600 0.024 0.000 2.393 290 M HA 0.808 5.288 4.480 -0.000 0.000 0.316 290 M C 0.254 176.556 176.300 0.004 0.000 1.087 290 M CA -0.126 55.163 55.300 -0.019 0.000 0.937 290 M CB 2.401 34.903 32.600 -0.163 0.000 1.668 290 M HN 0.789 nan 8.290 nan 0.000 0.438 291 G N 1.772 110.585 108.800 0.021 0.000 2.721 291 G HA2 0.802 4.762 3.960 -0.000 0.000 0.296 291 G HA3 0.802 4.762 3.960 -0.000 0.000 0.296 291 G C -3.408 171.502 174.900 0.017 0.000 1.383 291 G CA -0.990 44.121 45.100 0.018 0.000 0.788 291 G HN 0.374 nan 8.290 nan 0.000 0.500 292 P HA 0.321 nan 4.420 nan 0.000 0.284 292 P C 0.049 177.360 177.300 0.017 0.000 1.292 292 P CA -0.216 62.891 63.100 0.013 0.000 0.800 292 P CB 1.671 33.377 31.700 0.009 0.000 1.188 293 E N 0.099 120.307 120.200 0.015 0.000 2.253 293 E HA -0.228 4.122 4.350 -0.000 0.000 0.202 293 E C 0.992 177.603 176.600 0.019 0.000 1.014 293 E CA 1.965 58.374 56.400 0.016 0.000 0.823 293 E CB -0.713 28.994 29.700 0.012 0.000 0.736 293 E HN 0.557 nan 8.360 nan 0.000 0.478 294 D N 0.045 120.456 120.400 0.018 0.000 2.358 294 D HA -0.008 4.632 4.640 -0.000 0.000 0.224 294 D C 0.232 176.547 176.300 0.025 0.000 1.123 294 D CA -0.414 53.598 54.000 0.020 0.000 0.833 294 D CB -0.372 40.437 40.800 0.016 0.000 0.946 294 D HN 0.093 nan 8.370 nan 0.000 0.505 295 L N 2.220 123.462 121.223 0.031 0.000 2.499 295 L HA 0.253 4.593 4.340 -0.000 0.000 0.273 295 L C 0.129 177.028 176.870 0.047 0.000 1.195 295 L CA 0.368 55.233 54.840 0.041 0.000 0.882 295 L CB 0.629 42.719 42.059 0.051 0.000 1.133 295 L HN 0.165 nan 8.230 nan 0.000 0.483 296 T N 2.058 116.642 114.554 0.050 0.000 2.918 296 T HA 0.352 4.702 4.350 -0.000 0.000 0.286 296 T C 0.819 175.566 174.700 0.078 0.000 1.026 296 T CA -0.829 61.304 62.100 0.055 0.000 1.031 296 T CB 1.235 70.127 68.868 0.040 0.000 1.046 296 T HN 0.557 nan 8.240 nan 0.000 0.479 297 L N 0.979 122.257 121.223 0.092 0.000 2.191 297 L HA 0.034 4.373 4.340 -0.000 0.000 0.212 297 L C 2.483 179.414 176.870 0.102 0.000 1.103 297 L CA 1.650 56.574 54.840 0.140 0.000 0.769 297 L CB -0.912 41.233 42.059 0.143 0.000 0.908 297 L HN 0.720 nan 8.230 nan 0.000 0.438 298 E N -0.083 120.152 120.200 0.058 0.000 2.051 298 E HA -0.230 4.120 4.350 -0.000 0.000 0.192 298 E C 2.019 178.620 176.600 0.002 0.000 0.991 298 E CA 1.432 57.846 56.400 0.023 0.000 0.799 298 E CB -0.220 29.490 29.700 0.018 0.000 0.748 298 E HN 0.620 nan 8.360 nan 0.000 0.449 299 E N 1.044 121.254 120.200 0.016 0.000 2.058 299 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 299 E C 2.111 178.705 176.600 -0.010 0.000 0.997 299 E CA 1.104 57.507 56.400 0.005 0.000 0.801 299 E CB -0.208 29.505 29.700 0.022 0.000 0.746 299 E HN 0.218 nan 8.360 nan 0.000 0.450 300 A N 1.622 124.459 122.820 0.028 0.000 1.917 300 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 300 A C 2.121 179.569 177.584 -0.227 0.000 1.182 300 A CA 1.542 53.593 52.037 0.023 0.000 0.633 300 A CB -0.473 18.686 19.000 0.265 0.000 0.819 300 A HN 0.074 nan 8.150 nan 0.000 0.448 301 R N -0.987 119.363 120.500 -0.251 0.000 2.115 301 R HA -0.110 4.230 4.340 -0.000 0.000 0.230 301 R C 2.238 178.384 176.300 -0.257 0.000 1.111 301 R CA 1.326 57.196 56.100 -0.384 0.000 0.976 301 R CB -0.172 29.992 30.300 -0.226 0.000 0.870 301 R HN 0.815 nan 8.270 nan 0.000 0.445 302 E N 0.187 120.298 120.200 -0.149 0.000 2.150 302 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 302 E C 1.697 178.228 176.600 -0.115 0.000 0.985 302 E CA 0.965 57.301 56.400 -0.106 0.000 0.814 302 E CB 0.232 29.895 29.700 -0.061 0.000 0.752 302 E HN 0.069 nan 8.360 nan 0.000 0.466 303 V N 0.320 120.159 119.914 -0.125 0.000 2.270 303 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 303 V C 2.397 178.402 176.094 -0.148 0.000 1.043 303 V CA 1.442 63.681 62.300 -0.102 0.000 1.014 303 V CB -0.288 31.498 31.823 -0.063 0.000 0.645 303 V HN 0.213 nan 8.190 nan 0.000 0.447 304 V N 0.508 120.256 119.914 -0.276 0.000 2.332 304 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 304 V C 2.735 178.691 176.094 -0.230 0.000 1.055 304 V CA 2.110 64.203 62.300 -0.344 0.000 1.038 304 V CB -1.276 30.088 31.823 -0.765 0.000 0.651 304 V HN 0.559 nan 8.190 nan 0.000 0.450 305 A N -0.129 122.563 122.820 -0.214 0.000 1.883 305 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 305 A C 2.409 179.938 177.584 -0.092 0.000 1.186 305 A CA 2.635 54.590 52.037 -0.137 0.000 0.624 305 A CB -1.081 17.849 19.000 -0.117 0.000 0.822 305 A HN 0.512 nan 8.150 nan 0.000 0.444 306 T N -0.447 114.057 114.554 -0.084 0.000 2.746 306 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 306 T C 1.853 176.525 174.700 -0.046 0.000 1.039 306 T CA 1.630 63.697 62.100 -0.056 0.000 1.142 306 T CB -0.387 68.452 68.868 -0.047 0.000 0.866 306 T HN 0.162 nan 8.240 nan 0.000 0.444 307 V N 1.014 120.897 119.914 -0.053 0.000 2.379 307 V HA -0.122 3.998 4.120 -0.000 0.000 0.245 307 V C 2.699 178.773 176.094 -0.032 0.000 1.044 307 V CA 1.666 63.945 62.300 -0.035 0.000 1.036 307 V CB -0.740 31.066 31.823 -0.029 0.000 0.664 307 V HN 0.475 nan 8.190 nan 0.000 0.453 308 S N 0.966 116.637 115.700 -0.049 0.000 2.374 308 S HA -0.241 4.229 4.470 -0.000 0.000 0.227 308 S C 2.264 176.848 174.600 -0.027 0.000 1.037 308 S CA 2.295 60.472 58.200 -0.039 0.000 1.024 308 S CB -0.391 62.774 63.200 -0.058 0.000 0.861 308 S HN 0.830 nan 8.310 nan 0.000 0.456 309 S N 0.832 116.514 115.700 -0.030 0.000 2.447 309 S HA 0.069 4.539 4.470 -0.000 0.000 0.233 309 S C 1.749 176.340 174.600 -0.015 0.000 1.006 309 S CA 0.247 58.434 58.200 -0.021 0.000 0.957 309 S CB -0.350 62.836 63.200 -0.023 0.000 0.773 309 S HN 0.417 nan 8.310 nan 0.000 0.507 310 R N 0.895 121.387 120.500 -0.014 0.000 2.240 310 R HA 0.383 4.723 4.340 -0.000 0.000 0.203 310 R C 0.750 177.047 176.300 -0.005 0.000 1.011 310 R CA 0.160 56.254 56.100 -0.009 0.000 1.007 310 R CB -0.778 29.517 30.300 -0.008 0.000 0.911 310 R HN 0.471 nan 8.270 nan 0.000 0.468 311 L N 0.082 121.302 121.223 -0.004 0.000 2.376 311 L HA 0.296 4.636 4.340 -0.000 0.000 0.267 311 L C 0.169 177.039 176.870 0.001 0.000 1.035 311 L CA -1.145 53.695 54.840 0.000 0.000 0.800 311 L CB 0.526 42.587 42.059 0.004 0.000 1.290 311 L HN -0.138 nan 8.230 nan 0.000 0.462 312 D N 1.135 121.537 120.400 0.003 0.000 2.425 312 D HA 0.053 4.693 4.640 -0.000 0.000 0.247 312 D C -1.427 174.875 176.300 0.003 0.000 1.147 312 D CA -1.160 52.842 54.000 0.003 0.000 0.879 312 D CB 1.024 41.827 40.800 0.005 0.000 1.179 312 D HN 0.218 nan 8.370 nan 0.000 0.456 313 P HA -0.186 nan 4.420 nan 0.000 0.220 313 P C 0.113 177.416 177.300 0.005 0.000 1.144 313 P CA 1.270 64.372 63.100 0.002 0.000 0.800 313 P CB 0.107 31.807 31.700 0.001 0.000 0.772 314 N N -0.412 118.291 118.700 0.006 0.000 2.463 314 N HA 0.125 4.865 4.740 -0.000 0.000 0.181 314 N C 0.742 176.257 175.510 0.009 0.000 1.078 314 N CA -0.391 52.663 53.050 0.007 0.000 0.902 314 N CB -0.016 38.474 38.487 0.005 0.000 0.970 314 N HN 0.130 nan 8.380 nan 0.000 0.451 315 A N 1.081 123.907 122.820 0.010 0.000 2.445 315 A HA 0.187 4.506 4.320 -0.000 0.000 0.242 315 A C 0.266 177.862 177.584 0.020 0.000 1.075 315 A CA 0.279 52.324 52.037 0.014 0.000 0.777 315 A CB 0.272 19.281 19.000 0.014 0.000 1.013 315 A HN 0.030 nan 8.150 nan 0.000 0.493 316 T N 2.765 117.333 114.554 0.023 0.000 2.767 316 T HA 0.502 4.852 4.350 -0.000 0.000 0.288 316 T C -0.108 174.621 174.700 0.049 0.000 0.963 316 T CA 0.232 62.352 62.100 0.032 0.000 1.019 316 T CB 0.105 68.985 68.868 0.021 0.000 0.923 316 T HN 0.404 nan 8.240 nan 0.000 0.468 317 I N 4.208 124.824 120.570 0.076 0.000 2.378 317 I HA 0.478 4.648 4.170 -0.000 0.000 0.291 317 I C -0.305 175.924 176.117 0.186 0.000 0.992 317 I CA -0.771 60.598 61.300 0.116 0.000 1.154 317 I CB 1.456 39.519 38.000 0.105 0.000 1.315 317 I HN 0.434 nan 8.210 nan 0.000 0.448 318 I N 6.690 127.368 120.570 0.179 0.000 2.433 318 I HA 0.461 4.631 4.170 -0.000 0.000 0.292 318 I C -1.022 175.254 176.117 0.264 0.000 1.001 318 I CA -0.487 60.910 61.300 0.161 0.000 1.119 318 I CB 1.548 39.587 38.000 0.065 0.000 1.289 318 I HN 0.603 nan 8.210 nan 0.000 0.438 319 W N 4.754 126.056 121.300 0.003 0.000 3.167 319 W HA 0.840 5.500 4.660 0.000 0.000 0.324 319 W C -1.154 175.356 176.519 -0.015 0.000 1.230 319 W CA -1.358 55.989 57.345 0.003 0.000 1.184 319 W CB 1.056 30.526 29.460 0.017 0.000 1.414 319 W HN 0.617 nan 8.180 nan 0.000 0.551 320 G N 0.084 108.918 108.800 0.057 0.000 2.695 320 G HA2 0.839 4.799 3.960 -0.000 0.000 0.290 320 G HA3 0.839 4.799 3.960 -0.000 0.000 0.290 320 G C -2.156 172.825 174.900 0.135 0.000 1.410 320 G CA -0.488 44.533 45.100 -0.131 0.000 0.844 320 G HN 1.099 nan 8.290 nan 0.000 0.478 321 A N 0.244 123.122 122.820 0.096 0.000 2.402 321 A HA 0.857 5.177 4.320 -0.000 0.000 0.291 321 A C -0.158 177.512 177.584 0.143 0.000 1.051 321 A CA -0.031 52.129 52.037 0.205 0.000 0.716 321 A CB 1.331 20.472 19.000 0.235 0.000 1.223 321 A HN 1.699 nan 8.150 nan 0.000 0.425 322 T N -0.594 114.083 114.554 0.205 0.000 2.924 322 T HA 0.736 5.086 4.350 -0.000 0.000 0.291 322 T C -0.516 174.244 174.700 0.100 0.000 1.045 322 T CA -0.611 61.578 62.100 0.149 0.000 1.015 322 T CB 1.010 70.008 68.868 0.218 0.000 1.103 322 T HN 0.301 nan 8.240 nan 0.000 0.496 323 I N 2.427 123.035 120.570 0.064 0.000 2.365 323 I HA 0.438 4.608 4.170 -0.000 0.000 0.291 323 I C -0.093 176.041 176.117 0.029 0.000 1.004 323 I CA -0.147 61.177 61.300 0.041 0.000 1.311 323 I CB 1.117 39.135 38.000 0.030 0.000 1.401 323 I HN 0.728 nan 8.210 nan 0.000 0.491 324 D N 5.404 125.814 120.400 0.016 0.000 2.420 324 D HA 0.197 4.837 4.640 -0.000 0.000 0.255 324 D C 0.731 177.032 176.300 0.002 0.000 1.185 324 D CA -0.291 53.712 54.000 0.004 0.000 0.904 324 D CB 0.794 41.587 40.800 -0.012 0.000 1.102 324 D HN 0.545 nan 8.370 nan 0.000 0.534 325 E N 1.601 121.803 120.200 0.003 0.000 2.273 325 E HA -0.160 4.190 4.350 -0.000 0.000 0.198 325 E C 0.535 177.135 176.600 -0.000 0.000 1.002 325 E CA 0.620 57.022 56.400 0.003 0.000 0.828 325 E CB 0.187 29.889 29.700 0.003 0.000 0.747 325 E HN 0.422 nan 8.360 nan 0.000 0.491 326 N N 0.418 119.116 118.700 -0.003 0.000 2.421 326 N HA -0.029 4.711 4.740 -0.000 0.000 0.201 326 N C 0.724 176.230 175.510 -0.007 0.000 1.198 326 N CA 0.315 53.361 53.050 -0.005 0.000 0.838 326 N CB 0.398 38.880 38.487 -0.008 0.000 1.011 326 N HN 0.104 nan 8.380 nan 0.000 0.463 327 L N 0.448 121.668 121.223 -0.005 0.000 2.556 327 L HA 0.132 4.472 4.340 -0.000 0.000 0.226 327 L C 1.099 177.968 176.870 -0.003 0.000 1.089 327 L CA 0.558 55.395 54.840 -0.006 0.000 0.864 327 L CB -0.234 41.821 42.059 -0.007 0.000 1.067 327 L HN 0.080 nan 8.230 nan 0.000 0.477 328 E N 0.162 120.361 120.200 -0.000 0.000 3.867 328 E HA -0.388 3.962 4.350 -0.000 0.000 0.227 328 E C 0.312 176.914 176.600 0.002 0.000 1.216 328 E CA 1.852 58.253 56.400 0.001 0.000 2.109 328 E CB -1.143 28.557 29.700 -0.000 0.000 1.809 328 E HN 0.612 nan 8.360 nan 0.000 0.324 329 N N -0.227 118.474 118.700 0.002 0.000 2.301 329 N HA 0.189 4.929 4.740 -0.000 0.000 0.247 329 N C -1.211 174.301 175.510 0.002 0.000 1.347 329 N CA 0.039 53.091 53.050 0.003 0.000 0.844 329 N CB 1.291 39.779 38.487 0.003 0.000 1.332 329 N HN 0.030 nan 8.380 nan 0.000 0.494 330 T N 0.500 115.054 114.554 0.000 0.000 2.829 330 T HA 0.493 4.843 4.350 -0.000 0.000 0.282 330 T C -0.419 174.280 174.700 -0.001 0.000 0.990 330 T CA -0.456 61.643 62.100 -0.001 0.000 1.028 330 T CB 2.117 70.982 68.868 -0.005 0.000 0.951 330 T HN -0.105 nan 8.240 nan 0.000 0.460 331 V N 3.804 123.718 119.914 0.000 0.000 2.435 331 V HA 0.544 4.664 4.120 -0.000 0.000 0.290 331 V C 0.221 176.312 176.094 -0.005 0.000 1.030 331 V CA -0.792 61.509 62.300 0.002 0.000 0.881 331 V CB 1.570 33.399 31.823 0.010 0.000 0.983 331 V HN 0.698 nan 8.190 nan 0.000 0.445 332 R N 3.549 124.041 120.500 -0.014 0.000 2.562 332 R HA 0.769 5.109 4.340 -0.000 0.000 0.298 332 R C -1.882 174.405 176.300 -0.022 0.000 0.961 332 R CA -0.441 55.644 56.100 -0.026 0.000 0.881 332 R CB 1.991 32.262 30.300 -0.049 0.000 1.159 332 R HN 0.505 nan 8.270 nan 0.000 0.450 333 V N 5.903 125.811 119.914 -0.009 0.000 2.444 333 V HA 0.346 4.466 4.120 -0.000 0.000 0.294 333 V C -0.857 175.245 176.094 0.012 0.000 1.022 333 V CA -0.884 61.423 62.300 0.012 0.000 0.850 333 V CB 1.442 33.277 31.823 0.020 0.000 0.992 333 V HN 0.625 nan 8.190 nan 0.000 0.426 334 L N 6.606 127.847 121.223 0.030 0.000 2.296 334 L HA 0.713 5.053 4.340 -0.000 0.000 0.286 334 L C -1.061 175.856 176.870 0.079 0.000 1.023 334 L CA -0.057 54.808 54.840 0.043 0.000 0.812 334 L CB 1.290 43.373 42.059 0.040 0.000 1.223 334 L HN 0.491 nan 8.230 nan 0.000 0.421 335 L N 5.736 126.995 121.223 0.059 0.000 2.329 335 L HA 0.683 5.023 4.340 -0.000 0.000 0.279 335 L C -0.818 176.089 176.870 0.061 0.000 1.014 335 L CA -0.322 54.554 54.840 0.061 0.000 0.814 335 L CB 2.157 44.239 42.059 0.039 0.000 1.257 335 L HN 0.403 nan 8.230 nan 0.000 0.424 336 V N 5.145 125.101 119.914 0.069 0.000 2.419 336 V HA 0.445 4.565 4.120 -0.000 0.000 0.287 336 V C -0.477 175.649 176.094 0.053 0.000 1.017 336 V CA -0.598 61.741 62.300 0.064 0.000 0.844 336 V CB 1.690 33.563 31.823 0.084 0.000 1.011 336 V HN 0.398 nan 8.190 nan 0.000 0.429 337 I N 4.605 125.199 120.570 0.040 0.000 2.321 337 I HA 0.444 4.614 4.170 -0.000 0.000 0.291 337 I C 0.801 176.937 176.117 0.031 0.000 0.998 337 I CA 0.042 61.362 61.300 0.033 0.000 1.227 337 I CB 1.608 39.622 38.000 0.024 0.000 1.368 337 I HN 0.723 nan 8.210 nan 0.000 0.466 338 T N 0.689 115.260 114.554 0.030 0.000 2.944 338 T HA 0.626 4.976 4.350 -0.000 0.000 0.284 338 T C 0.886 175.600 174.700 0.023 0.000 1.010 338 T CA -0.100 62.016 62.100 0.026 0.000 1.025 338 T CB 1.736 70.616 68.868 0.021 0.000 1.079 338 T HN 1.071 nan 8.240 nan 0.000 0.516 339 G N 0.100 108.915 108.800 0.024 0.000 2.246 339 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.273 339 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.273 339 G C 0.432 175.350 174.900 0.030 0.000 1.055 339 G CA 0.334 45.448 45.100 0.023 0.000 0.851 339 G HN 1.929 nan 8.290 nan 0.000 0.500 340 V N -1.860 118.078 119.914 0.039 0.000 3.444 340 V HA 0.251 4.371 4.120 -0.000 0.000 0.308 340 V C 2.119 178.254 176.094 0.068 0.000 1.371 340 V CA 1.085 63.409 62.300 0.041 0.000 1.141 340 V CB 0.538 32.378 31.823 0.028 0.000 1.037 340 V HN 0.591 nan 8.190 nan 0.000 0.433 341 Q N 2.638 122.495 119.800 0.094 0.000 2.181 341 Q HA -0.214 4.126 4.340 -0.000 0.000 0.205 341 Q C 2.089 178.178 176.000 0.148 0.000 0.980 341 Q CA 2.410 58.312 55.803 0.165 0.000 0.862 341 Q CB -1.010 27.803 28.738 0.125 0.000 0.905 341 Q HN 0.828 nan 8.270 nan 0.000 0.429 342 S N 0.313 116.062 115.700 0.082 0.000 2.453 342 S HA -0.006 4.464 4.470 -0.000 0.000 0.231 342 S C 1.486 176.122 174.600 0.060 0.000 1.005 342 S CA 0.526 58.764 58.200 0.064 0.000 0.949 342 S CB 0.032 63.254 63.200 0.036 0.000 0.774 342 S HN 0.257 nan 8.310 nan 0.000 0.510 343 R N 0.380 120.912 120.500 0.053 0.000 2.466 343 R HA 0.562 4.902 4.340 -0.000 0.000 0.279 343 R C -0.545 175.768 176.300 0.021 0.000 0.976 343 R CA 0.022 56.141 56.100 0.032 0.000 1.081 343 R CB 0.022 30.333 30.300 0.018 0.000 1.215 343 R HN 0.459 nan 8.270 nan 0.000 0.546 344 I N 0.134 120.729 120.570 0.043 0.000 2.619 344 I HA 0.227 4.397 4.170 -0.000 0.000 0.292 344 I C -0.592 175.542 176.117 0.028 0.000 1.100 344 I CA -0.834 60.453 61.300 -0.022 0.000 1.043 344 I CB 2.848 40.774 38.000 -0.124 0.000 1.239 344 I HN 0.060 nan 8.210 nan 0.000 0.420 345 E N 5.314 125.497 120.200 -0.029 0.000 2.197 345 E HA 0.397 4.747 4.350 -0.000 0.000 0.281 345 E C -1.470 175.116 176.600 -0.024 0.000 0.995 345 E CA -0.559 55.878 56.400 0.062 0.000 0.808 345 E CB 1.648 31.372 29.700 0.040 0.000 1.093 345 E HN 0.192 nan 8.360 nan 0.000 0.394 346 F N 1.575 121.527 119.950 0.003 0.000 2.404 346 F HA 0.347 4.874 4.527 -0.000 0.000 0.339 346 F C 0.888 176.691 175.800 0.005 0.000 1.105 346 F CA -0.335 57.667 58.000 0.003 0.000 1.087 346 F CB 1.713 40.714 39.000 0.002 0.000 1.143 346 F HN 0.301 nan 8.300 nan 0.000 0.491 347 T N -2.096 112.542 114.554 0.139 0.000 2.853 347 T HA 0.292 4.642 4.350 -0.000 0.000 0.311 347 T C -0.431 174.313 174.700 0.074 0.000 1.307 347 T CA -1.027 61.127 62.100 0.090 0.000 1.019 347 T CB 1.308 70.205 68.868 0.048 0.000 1.264 347 T HN 0.423 nan 8.240 nan 0.000 0.497 348 D N 0.732 121.169 120.400 0.062 0.000 2.368 348 D HA 0.131 4.771 4.640 -0.000 0.000 0.250 348 D C 1.034 177.360 176.300 0.042 0.000 1.142 348 D CA 0.226 54.258 54.000 0.053 0.000 0.925 348 D CB -0.171 40.656 40.800 0.045 0.000 0.896 348 D HN 0.599 nan 8.370 nan 0.000 0.525 349 T N -1.104 113.471 114.554 0.035 0.000 3.040 349 T HA 0.500 4.850 4.350 -0.000 0.000 0.266 349 T C 0.852 175.560 174.700 0.014 0.000 1.005 349 T CA 0.015 62.131 62.100 0.027 0.000 0.906 349 T CB 0.980 69.862 68.868 0.022 0.000 1.082 349 T HN 0.449 nan 8.240 nan 0.000 0.531 350 G N 1.433 110.236 108.800 0.005 0.000 2.342 350 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.220 350 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.220 350 G C -1.610 173.235 174.900 -0.092 0.000 1.243 350 G CA -1.124 43.956 45.100 -0.032 0.000 1.083 350 G HN 0.292 nan 8.290 nan 0.000 0.500 351 L N 0.607 121.745 121.223 -0.141 0.000 2.307 351 L HA 0.655 4.995 4.340 -0.000 0.000 0.282 351 L C 0.463 177.250 176.870 -0.138 0.000 1.051 351 L CA -0.587 54.117 54.840 -0.226 0.000 0.804 351 L CB 1.550 43.440 42.059 -0.282 0.000 1.197 351 L HN 0.472 nan 8.230 nan 0.000 0.431 352 K N 2.856 123.177 120.400 -0.132 0.000 2.375 352 K HA 0.498 4.818 4.320 -0.000 0.000 0.249 352 K C -0.865 175.694 176.600 -0.069 0.000 0.942 352 K CA -1.009 55.235 56.287 -0.073 0.000 0.806 352 K CB 2.573 35.050 32.500 -0.040 0.000 1.227 352 K HN 0.485 nan 8.250 nan 0.000 0.430 353 R N 1.843 122.316 120.500 -0.045 0.000 2.401 353 R HA 0.070 4.410 4.340 -0.000 0.000 0.299 353 R C 0.046 176.336 176.300 -0.017 0.000 1.064 353 R CA -0.140 55.940 56.100 -0.032 0.000 1.000 353 R CB 0.449 30.736 30.300 -0.021 0.000 0.973 353 R HN 0.103 nan 8.270 nan 0.000 0.438 354 K N 4.117 124.512 120.400 -0.009 0.000 2.273 354 K HA 0.011 4.331 4.320 -0.000 0.000 0.287 354 K C -0.011 176.593 176.600 0.005 0.000 1.089 354 K CA -0.176 56.115 56.287 0.006 0.000 0.909 354 K CB 0.716 33.228 32.500 0.020 0.000 1.123 354 K HN 0.384 nan 8.250 nan 0.000 0.473 355 K N 4.783 125.186 120.400 0.005 0.000 2.368 355 K HA 0.011 4.331 4.320 -0.000 0.000 0.282 355 K C 0.092 176.696 176.600 0.007 0.000 1.035 355 K CA 0.062 56.351 56.287 0.004 0.000 0.973 355 K CB 0.833 33.335 32.500 0.003 0.000 0.957 355 K HN 0.353 nan 8.250 nan 0.000 0.474 356 L N 3.041 124.268 121.223 0.006 0.000 2.515 356 L HA 0.246 4.586 4.340 -0.000 0.000 0.202 356 L C 0.899 177.772 176.870 0.005 0.000 1.056 356 L CA 1.782 56.626 54.840 0.007 0.000 0.847 356 L CB -0.176 41.888 42.059 0.008 0.000 1.131 356 L HN 0.945 nan 8.230 nan 0.000 0.484 357 E N 0.000 120.202 120.200 0.004 0.000 2.725 357 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 357 E CA 0.000 nan 56.400 nan 0.000 0.976 357 E CB 0.000 nan 29.700 nan 0.000 0.812 357 E HN 0.000 nan 8.360 nan 0.000 0.440