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 2pwz_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKVAVLGAAG GIGQALALLL KTQLPSGSEL SLYDIAPVTP GVAVDLSHIP DATA SEQUENCE TAVKIKGFSG EDATPALEGA DVVLISAGVA RKPGMDRSDL FNVNAGIVKN DATA SEQUENCE LVQQVAKTCP KACIGIITNP VNTTVAIAAE VLKKAGVYDK NKLFGVTTLD DATA SEQUENCE IIRSNTFVAE LKGKQPGEVE VPVIGGHSGV TILPLLSQVP GVSFTEQEVA DATA SEQUENCE DLTKRIQNAG TEVVEAKAGG GSATLSMGQA AARFGLSLVR ALQGEQGVVE DATA SEQUENCE CAYVEGDGQY ARFFSQPLLL GKNGVEERKS IGTLSAFEQN ALEGMLDTLK DATA SEQUENCE KDIALGEEFV NK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 K N 2.940 123.349 120.400 0.015 0.000 2.235 2 K HA 0.833 5.153 4.320 -0.000 0.000 0.266 2 K C -1.623 174.993 176.600 0.026 0.000 0.980 2 K CA -0.554 55.748 56.287 0.024 0.000 0.849 2 K CB 1.163 33.678 32.500 0.026 0.000 1.098 2 K HN 0.592 nan 8.250 nan 0.000 0.445 3 V N 3.048 122.982 119.914 0.033 0.000 2.417 3 V HA 0.553 4.673 4.120 -0.000 0.000 0.291 3 V C -0.385 175.744 176.094 0.057 0.000 1.024 3 V CA -0.952 61.371 62.300 0.039 0.000 0.861 3 V CB 1.346 33.187 31.823 0.030 0.000 0.985 3 V HN 0.902 nan 8.190 nan 0.000 0.436 4 A N 4.657 127.515 122.820 0.062 0.000 2.288 4 A HA 0.807 5.126 4.320 -0.000 0.000 0.320 4 A C -0.678 176.960 177.584 0.090 0.000 1.217 4 A CA -0.511 51.574 52.037 0.080 0.000 0.840 4 A CB 1.276 20.312 19.000 0.059 0.000 1.179 4 A HN 0.673 nan 8.150 nan 0.000 0.504 5 V N 4.364 124.344 119.914 0.110 0.000 2.347 5 V HA 0.312 4.431 4.120 -0.000 0.000 0.280 5 V C -0.232 175.951 176.094 0.149 0.000 1.021 5 V CA -0.217 62.146 62.300 0.106 0.000 0.847 5 V CB 0.922 32.792 31.823 0.080 0.000 0.990 5 V HN 0.730 nan 8.190 nan 0.000 0.444 6 L N 4.655 125.967 121.223 0.148 0.000 2.265 6 L HA 0.699 5.039 4.340 -0.000 0.000 0.289 6 L C 1.015 177.967 176.870 0.138 0.000 1.033 6 L CA -0.181 54.792 54.840 0.221 0.000 0.814 6 L CB 1.213 43.389 42.059 0.195 0.000 1.203 6 L HN 0.926 nan 8.230 nan 0.000 0.423 7 G N 2.231 111.089 108.800 0.096 0.000 2.167 7 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.194 7 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.194 7 G C 0.750 175.649 174.900 -0.001 0.000 1.027 7 G CA 0.067 45.178 45.100 0.019 0.000 0.717 7 G HN 0.802 nan 8.290 nan 0.000 0.501 8 A N -0.523 122.293 122.820 -0.005 0.000 2.121 8 A HA 0.504 4.824 4.320 -0.000 0.000 0.218 8 A C 2.478 180.046 177.584 -0.028 0.000 1.154 8 A CA 2.052 54.088 52.037 -0.003 0.000 0.679 8 A CB -0.221 18.789 19.000 0.017 0.000 0.795 8 A HN 1.798 nan 8.150 nan 0.000 0.458 9 A N -0.548 122.241 122.820 -0.052 0.000 2.195 9 A HA 0.478 4.798 4.320 -0.000 0.000 0.210 9 A C 1.449 179.010 177.584 -0.039 0.000 1.165 9 A CA 0.708 52.713 52.037 -0.054 0.000 0.806 9 A CB -0.601 18.354 19.000 -0.075 0.000 0.847 9 A HN 0.621 nan 8.150 nan 0.000 0.482 10 G N -1.648 107.133 108.800 -0.031 0.000 2.621 10 G HA2 0.393 4.352 3.960 -0.000 0.000 0.271 10 G HA3 0.393 4.352 3.960 -0.000 0.000 0.271 10 G C 1.104 175.994 174.900 -0.016 0.000 1.236 10 G CA 0.045 45.132 45.100 -0.023 0.000 0.958 10 G HN 0.368 nan 8.290 nan 0.000 0.512 11 G N -0.566 108.226 108.800 -0.013 0.000 2.421 11 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.216 11 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.216 11 G C 1.690 176.587 174.900 -0.005 0.000 1.171 11 G CA 1.036 46.131 45.100 -0.009 0.000 0.775 11 G HN 0.506 nan 8.290 nan 0.000 0.543 12 I N 1.252 121.821 120.570 -0.003 0.000 2.179 12 I HA -0.094 4.076 4.170 -0.000 0.000 0.242 12 I C 3.120 179.240 176.117 0.005 0.000 1.088 12 I CA 1.098 62.400 61.300 0.003 0.000 1.357 12 I CB -0.601 37.402 38.000 0.005 0.000 1.051 12 I HN 0.248 nan 8.210 nan 0.000 0.409 13 G N 0.019 108.821 108.800 0.003 0.000 2.440 13 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 13 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 13 G C 1.586 176.488 174.900 0.003 0.000 1.154 13 G CA 0.442 45.546 45.100 0.007 0.000 0.767 13 G HN 0.422 nan 8.290 nan 0.000 0.552 14 Q N 0.104 119.901 119.800 -0.005 0.000 2.119 14 Q HA 0.053 4.393 4.340 -0.000 0.000 0.201 14 Q C 3.008 179.006 176.000 -0.004 0.000 0.972 14 Q CA 1.044 56.842 55.803 -0.009 0.000 0.847 14 Q CB -0.203 28.526 28.738 -0.016 0.000 0.903 14 Q HN 0.489 nan 8.270 nan 0.000 0.433 15 A N 1.099 123.919 122.820 -0.001 0.000 1.873 15 A HA -0.159 4.160 4.320 -0.000 0.000 0.215 15 A C 2.068 179.656 177.584 0.006 0.000 1.186 15 A CA 1.048 53.086 52.037 0.002 0.000 0.616 15 A CB -0.596 18.405 19.000 0.002 0.000 0.823 15 A HN 0.332 nan 8.150 nan 0.000 0.442 16 L N -0.106 121.123 121.223 0.010 0.000 2.046 16 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 16 L C 2.596 179.475 176.870 0.016 0.000 1.077 16 L CA 2.297 57.147 54.840 0.017 0.000 0.747 16 L CB -0.743 41.331 42.059 0.024 0.000 0.896 16 L HN 0.329 nan 8.230 nan 0.000 0.432 17 A N -0.752 122.076 122.820 0.014 0.000 1.930 17 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 17 A C 2.212 179.800 177.584 0.007 0.000 1.175 17 A CA 1.702 53.747 52.037 0.013 0.000 0.627 17 A CB -0.961 18.044 19.000 0.009 0.000 0.815 17 A HN 0.491 nan 8.150 nan 0.000 0.443 18 L N -0.007 121.217 121.223 0.002 0.000 1.989 18 L HA -0.132 4.208 4.340 -0.000 0.000 0.211 18 L C 2.268 179.140 176.870 0.004 0.000 1.071 18 L CA 1.860 56.700 54.840 0.001 0.000 0.749 18 L CB -0.626 41.432 42.059 -0.002 0.000 0.890 18 L HN 0.408 nan 8.230 nan 0.000 0.431 19 L N -1.617 119.609 121.223 0.005 0.000 2.093 19 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 19 L C 2.411 179.285 176.870 0.006 0.000 1.085 19 L CA 0.457 55.300 54.840 0.005 0.000 0.755 19 L CB -0.638 41.425 42.059 0.006 0.000 0.904 19 L HN 0.289 nan 8.230 nan 0.000 0.435 20 L N 0.109 121.337 121.223 0.009 0.000 2.044 20 L HA -0.156 4.184 4.340 -0.000 0.000 0.205 20 L C 2.560 179.436 176.870 0.009 0.000 1.075 20 L CA 1.602 56.447 54.840 0.009 0.000 0.747 20 L CB -0.924 41.144 42.059 0.016 0.000 0.903 20 L HN 0.139 nan 8.230 nan 0.000 0.435 21 K N -0.037 120.369 120.400 0.010 0.000 2.059 21 K HA -0.189 4.130 4.320 -0.000 0.000 0.212 21 K C 1.945 178.550 176.600 0.008 0.000 1.050 21 K CA 2.376 58.669 56.287 0.010 0.000 0.927 21 K CB -0.671 31.833 32.500 0.008 0.000 0.714 21 K HN 0.504 nan 8.250 nan 0.000 0.447 22 T N -2.725 111.832 114.554 0.006 0.000 3.081 22 T HA 0.087 4.436 4.350 -0.000 0.000 0.255 22 T C 1.602 176.304 174.700 0.002 0.000 1.113 22 T CA 0.503 62.606 62.100 0.005 0.000 1.082 22 T CB 0.103 68.974 68.868 0.005 0.000 0.939 22 T HN 0.290 nan 8.240 nan 0.000 0.506 23 Q N -0.349 119.451 119.800 0.001 0.000 2.245 23 Q HA 0.446 4.785 4.340 -0.000 0.000 0.250 23 Q C 0.117 176.113 176.000 -0.006 0.000 0.830 23 Q CA -0.288 55.513 55.803 -0.003 0.000 0.950 23 Q CB 0.572 29.307 28.738 -0.005 0.000 1.124 23 Q HN 0.441 nan 8.270 nan 0.000 0.502 24 L N 3.448 124.669 121.223 -0.004 0.000 2.483 24 L HA 0.117 4.457 4.340 -0.000 0.000 0.275 24 L C -1.871 174.996 176.870 -0.006 0.000 1.220 24 L CA -1.518 53.318 54.840 -0.006 0.000 0.833 24 L CB 0.034 42.093 42.059 -0.001 0.000 1.102 24 L HN -0.003 nan 8.230 nan 0.000 0.490 25 P HA 0.015 nan 4.420 nan 0.000 0.269 25 P C -0.696 176.603 177.300 -0.002 0.000 1.215 25 P CA -0.330 62.766 63.100 -0.007 0.000 0.780 25 P CB 0.484 32.178 31.700 -0.011 0.000 0.898 26 S N 0.814 116.513 115.700 -0.001 0.000 2.546 26 S HA 0.311 4.781 4.470 -0.000 0.000 0.290 26 S C 1.526 176.127 174.600 0.003 0.000 1.290 26 S CA 1.084 59.285 58.200 0.002 0.000 1.069 26 S CB -0.560 62.640 63.200 0.001 0.000 0.846 26 S HN 0.936 nan 8.310 nan 0.000 0.495 27 G N 2.655 111.458 108.800 0.006 0.000 2.176 27 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.232 27 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.232 27 G C 0.219 175.124 174.900 0.009 0.000 0.986 27 G CA 0.028 45.133 45.100 0.007 0.000 0.643 27 G HN 0.699 nan 8.290 nan 0.000 0.522 28 S N -0.145 115.560 115.700 0.009 0.000 2.614 28 S HA 0.564 5.034 4.470 -0.000 0.000 0.265 28 S C 0.125 174.736 174.600 0.019 0.000 1.303 28 S CA 0.223 58.430 58.200 0.011 0.000 1.000 28 S CB 1.927 65.131 63.200 0.007 0.000 0.935 28 S HN 0.620 nan 8.310 nan 0.000 0.551 29 E N 0.111 120.326 120.200 0.025 0.000 2.288 29 E HA 0.630 4.980 4.350 -0.000 0.000 0.268 29 E C -1.882 174.744 176.600 0.044 0.000 0.885 29 E CA -0.743 55.679 56.400 0.037 0.000 0.767 29 E CB 1.111 30.836 29.700 0.042 0.000 1.220 29 E HN 0.301 nan 8.360 nan 0.000 0.427 30 L N 3.126 124.384 121.223 0.057 0.000 2.438 30 L HA 0.539 4.879 4.340 -0.000 0.000 0.270 30 L C -1.487 175.445 176.870 0.103 0.000 0.972 30 L CA -0.287 54.593 54.840 0.066 0.000 0.831 30 L CB 1.953 44.040 42.059 0.047 0.000 1.273 30 L HN 0.622 nan 8.230 nan 0.000 0.405 31 S N 5.108 120.889 115.700 0.135 0.000 2.502 31 S HA 0.837 5.307 4.470 -0.000 0.000 0.304 31 S C -0.846 173.884 174.600 0.216 0.000 1.097 31 S CA -0.817 57.522 58.200 0.232 0.000 1.045 31 S CB 1.321 64.685 63.200 0.274 0.000 1.019 31 S HN 0.549 nan 8.310 nan 0.000 0.481 32 L N 3.420 124.788 121.223 0.242 0.000 2.329 32 L HA 0.623 4.963 4.340 -0.000 0.000 0.279 32 L C -1.098 175.962 176.870 0.316 0.000 1.014 32 L CA -0.931 54.024 54.840 0.191 0.000 0.814 32 L CB 1.419 43.520 42.059 0.071 0.000 1.257 32 L HN 0.862 nan 8.230 nan 0.000 0.424 33 Y N 2.806 123.193 120.300 0.143 0.000 2.492 33 Y HA 0.627 5.177 4.550 -0.000 0.000 0.346 33 Y C -1.349 174.598 175.900 0.078 0.000 0.997 33 Y CA -0.653 57.533 58.100 0.143 0.000 1.025 33 Y CB 1.920 40.448 38.460 0.114 0.000 1.263 33 Y HN 0.600 nan 8.280 nan 0.000 0.454 34 D N 4.346 124.052 120.400 -1.156 0.000 2.685 34 D HA 0.088 4.728 4.640 -0.000 0.000 0.236 34 D C -0.344 175.463 176.300 -0.822 0.000 1.233 34 D CA -0.411 53.100 54.000 -0.815 0.000 0.760 34 D CB 2.126 42.740 40.800 -0.309 0.000 1.410 34 D HN 0.765 nan 8.370 nan 0.000 0.439 35 I N 1.503 121.802 120.570 -0.452 0.000 2.830 35 I HA 0.074 4.243 4.170 -0.000 0.000 0.263 35 I C 0.969 177.008 176.117 -0.131 0.000 1.230 35 I CA 0.658 61.839 61.300 -0.197 0.000 1.480 35 I CB -0.058 37.914 38.000 -0.046 0.000 1.095 35 I HN 0.459 nan 8.210 nan 0.000 0.455 36 A N 1.343 124.077 122.820 -0.142 0.000 2.488 36 A HA 0.209 4.529 4.320 -0.000 0.000 0.249 36 A C -1.544 175.987 177.584 -0.088 0.000 1.083 36 A CA -0.904 51.077 52.037 -0.094 0.000 0.768 36 A CB -0.381 18.568 19.000 -0.085 0.000 1.017 36 A HN 0.159 nan 8.150 nan 0.000 0.496 37 P HA -0.099 nan 4.420 nan 0.000 0.225 37 P C 1.323 178.591 177.300 -0.053 0.000 1.148 37 P CA 0.517 63.589 63.100 -0.046 0.000 0.779 37 P CB 0.104 31.786 31.700 -0.029 0.000 0.780 38 V N -0.396 119.484 119.914 -0.058 0.000 2.759 38 V HA -0.195 3.925 4.120 -0.000 0.000 0.256 38 V C 1.828 177.878 176.094 -0.073 0.000 1.080 38 V CA 2.387 64.651 62.300 -0.059 0.000 1.101 38 V CB -1.451 30.340 31.823 -0.052 0.000 0.698 38 V HN 0.170 nan 8.190 nan 0.000 0.477 39 T N 1.165 115.668 114.554 -0.085 0.000 2.665 39 T HA -0.141 4.208 4.350 -0.000 0.000 0.268 39 T C -0.094 174.542 174.700 -0.106 0.000 1.035 39 T CA 2.138 64.182 62.100 -0.094 0.000 1.151 39 T CB -1.410 67.388 68.868 -0.117 0.000 0.862 39 T HN 0.496 nan 8.240 nan 0.000 0.438 40 P HA -0.025 nan 4.420 nan 0.000 0.218 40 P C 1.615 178.832 177.300 -0.138 0.000 1.148 40 P CA 1.133 64.134 63.100 -0.164 0.000 0.822 40 P CB -0.433 31.178 31.700 -0.148 0.000 0.784 41 G N -0.929 107.807 108.800 -0.107 0.000 2.551 41 G HA2 -0.107 3.852 3.960 -0.000 0.000 0.216 41 G HA3 -0.107 3.852 3.960 -0.000 0.000 0.216 41 G C 1.511 176.346 174.900 -0.108 0.000 1.137 41 G CA 0.152 45.190 45.100 -0.103 0.000 0.798 41 G HN 0.131 nan 8.290 nan 0.000 0.536 42 V N 1.688 121.546 119.914 -0.094 0.000 2.295 42 V HA -0.167 3.953 4.120 -0.000 0.000 0.246 42 V C 3.308 179.347 176.094 -0.092 0.000 1.049 42 V CA 2.072 64.322 62.300 -0.083 0.000 1.024 42 V CB -0.864 30.921 31.823 -0.065 0.000 0.648 42 V HN 0.431 nan 8.190 nan 0.000 0.447 43 A N -0.335 122.426 122.820 -0.098 0.000 1.902 43 A HA -0.157 4.162 4.320 -0.000 0.000 0.217 43 A C 2.401 179.913 177.584 -0.120 0.000 1.181 43 A CA 2.066 54.045 52.037 -0.098 0.000 0.623 43 A CB -0.678 18.252 19.000 -0.117 0.000 0.818 43 A HN 0.334 nan 8.150 nan 0.000 0.443 44 V N 0.558 120.381 119.914 -0.151 0.000 2.295 44 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 44 V C 2.428 178.302 176.094 -0.367 0.000 1.049 44 V CA 2.298 64.477 62.300 -0.201 0.000 1.024 44 V CB -0.756 30.967 31.823 -0.167 0.000 0.648 44 V HN 0.657 nan 8.190 nan 0.000 0.447 45 D N 0.512 120.732 120.400 -0.300 0.000 2.137 45 D HA -0.221 4.418 4.640 -0.000 0.000 0.189 45 D C 2.001 178.176 176.300 -0.208 0.000 0.998 45 D CA 1.980 55.810 54.000 -0.284 0.000 0.839 45 D CB -0.353 40.357 40.800 -0.150 0.000 0.962 45 D HN 0.382 nan 8.370 nan 0.000 0.446 46 L N 0.563 121.715 121.223 -0.117 0.000 2.187 46 L HA -0.167 4.172 4.340 -0.000 0.000 0.213 46 L C 2.565 179.423 176.870 -0.021 0.000 1.100 46 L CA 1.340 56.149 54.840 -0.052 0.000 0.765 46 L CB -0.533 41.505 42.059 -0.034 0.000 0.904 46 L HN 0.122 nan 8.230 nan 0.000 0.437 47 S N -1.963 113.714 115.700 -0.040 0.000 2.474 47 S HA -0.171 4.299 4.470 -0.000 0.000 0.235 47 S C 1.542 176.243 174.600 0.169 0.000 0.997 47 S CA 0.594 58.820 58.200 0.044 0.000 0.949 47 S CB -0.711 62.512 63.200 0.039 0.000 0.766 47 S HN 0.571 nan 8.310 nan 0.000 0.517 48 H N 0.182 119.244 119.070 -0.012 0.000 2.556 48 H HA 0.334 4.890 4.556 -0.001 0.000 0.268 48 H C -0.100 175.223 175.328 -0.007 0.000 0.996 48 H CA -0.190 55.852 56.048 -0.010 0.000 1.157 48 H CB 0.043 29.799 29.762 -0.011 0.000 1.355 48 H HN 0.416 nan 8.280 nan 0.000 0.597 49 I N 3.713 124.347 120.570 0.107 0.000 2.325 49 I HA 0.090 4.259 4.170 -0.000 0.000 0.291 49 I C -1.777 174.364 176.117 0.039 0.000 1.019 49 I CA -2.093 59.240 61.300 0.055 0.000 1.302 49 I CB 1.446 39.466 38.000 0.034 0.000 1.401 49 I HN -0.088 nan 8.210 nan 0.000 0.485 50 P HA 0.051 nan 4.420 nan 0.000 0.232 50 P C -0.331 176.977 177.300 0.013 0.000 1.738 50 P CA -0.088 63.021 63.100 0.016 0.000 0.948 50 P CB -0.764 30.941 31.700 0.008 0.000 1.943 51 T N -3.003 111.560 114.554 0.015 0.000 2.918 51 T HA 0.624 4.974 4.350 -0.000 0.000 0.286 51 T C 0.499 175.206 174.700 0.012 0.000 1.026 51 T CA -1.022 61.085 62.100 0.012 0.000 1.031 51 T CB 1.842 70.716 68.868 0.010 0.000 1.046 51 T HN 0.062 nan 8.240 nan 0.000 0.479 52 A N 1.970 124.796 122.820 0.009 0.000 3.074 52 A HA 0.555 4.874 4.320 -0.000 0.000 0.251 52 A C -0.031 177.560 177.584 0.012 0.000 1.695 52 A CA -0.526 51.517 52.037 0.010 0.000 1.343 52 A CB -1.098 17.907 19.000 0.007 0.000 1.078 52 A HN 0.757 nan 8.150 nan 0.000 0.644 53 V N 1.751 121.674 119.914 0.015 0.000 2.419 53 V HA 0.192 4.312 4.120 -0.000 0.000 0.287 53 V C -0.746 175.361 176.094 0.022 0.000 1.017 53 V CA -1.001 61.309 62.300 0.017 0.000 0.844 53 V CB 1.556 33.388 31.823 0.015 0.000 1.011 53 V HN 0.606 nan 8.190 nan 0.000 0.429 54 K N 4.676 125.091 120.400 0.026 0.000 2.379 54 K HA 0.538 4.858 4.320 -0.000 0.000 0.284 54 K C -0.564 176.058 176.600 0.036 0.000 1.044 54 K CA 0.317 56.622 56.287 0.031 0.000 0.974 54 K CB 0.923 33.444 32.500 0.035 0.000 0.962 54 K HN 0.675 nan 8.250 nan 0.000 0.474 55 I N 1.715 122.302 120.570 0.028 0.000 2.545 55 I HA 0.377 4.547 4.170 -0.000 0.000 0.292 55 I C -1.254 174.862 176.117 -0.003 0.000 1.040 55 I CA -0.738 60.576 61.300 0.023 0.000 1.068 55 I CB 1.371 39.377 38.000 0.010 0.000 1.251 55 I HN 0.471 nan 8.210 nan 0.000 0.424 56 K N 4.177 124.574 120.400 -0.005 0.000 2.498 56 K HA 0.683 5.002 4.320 -0.000 0.000 0.254 56 K C -1.006 175.441 176.600 -0.256 0.000 0.933 56 K CA -0.751 55.451 56.287 -0.142 0.000 0.806 56 K CB 2.272 34.734 32.500 -0.063 0.000 1.301 56 K HN 0.703 nan 8.250 nan 0.000 0.432 57 G N 1.664 110.136 108.800 -0.548 0.000 2.482 57 G HA2 0.773 4.733 3.960 -0.000 0.000 0.317 57 G HA3 0.773 4.733 3.960 -0.000 0.000 0.317 57 G C -1.471 172.966 174.900 -0.772 0.000 1.241 57 G CA -0.466 44.379 45.100 -0.425 0.000 0.967 57 G HN 0.326 nan 8.290 nan 0.000 0.482 58 F N 0.361 120.347 119.950 0.059 0.000 2.569 58 F HA 0.678 5.205 4.527 0.000 0.000 0.312 58 F C 0.472 176.305 175.800 0.055 0.000 1.109 58 F CA -0.702 57.360 58.000 0.103 0.000 0.919 58 F CB 2.692 41.812 39.000 0.201 0.000 1.211 58 F HN 0.535 nan 8.300 nan 0.000 0.446 59 S N 0.657 116.473 115.700 0.194 0.000 2.795 59 S HA 0.914 5.384 4.470 -0.000 0.000 0.308 59 S C 0.137 174.846 174.600 0.181 0.000 1.098 59 S CA 0.208 58.441 58.200 0.054 0.000 0.934 59 S CB 1.375 64.568 63.200 -0.011 0.000 1.300 59 S HN 1.484 nan 8.310 nan 0.000 0.566 60 G N 1.224 110.085 108.800 0.103 0.000 2.584 60 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.229 60 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.229 60 G C 0.048 175.087 174.900 0.232 0.000 1.320 60 G CA 0.519 45.705 45.100 0.142 0.000 0.891 60 G HN 0.867 nan 8.290 nan 0.000 0.573 61 E N -0.681 119.633 120.200 0.190 0.000 2.460 61 E HA 0.316 4.666 4.350 -0.000 0.000 0.200 61 E C 0.273 176.944 176.600 0.118 0.000 1.011 61 E CA 0.377 56.881 56.400 0.174 0.000 0.912 61 E CB 0.603 30.357 29.700 0.091 0.000 0.953 61 E HN 0.381 nan 8.360 nan 0.000 0.494 62 D N 0.550 121.002 120.400 0.087 0.000 2.329 62 D HA 0.334 4.973 4.640 -0.000 0.000 0.232 62 D C 0.179 176.349 176.300 -0.217 0.000 1.088 62 D CA -0.408 53.559 54.000 -0.055 0.000 0.835 62 D CB 1.667 42.449 40.800 -0.030 0.000 1.078 62 D HN 0.093 nan 8.370 nan 0.000 0.495 63 A N 2.891 125.401 122.820 -0.515 0.000 2.238 63 A HA 0.036 4.355 4.320 -0.000 0.000 0.210 63 A C 1.927 179.241 177.584 -0.451 0.000 1.179 63 A CA 0.481 52.005 52.037 -0.855 0.000 0.827 63 A CB -0.300 18.052 19.000 -1.080 0.000 0.856 63 A HN 0.629 nan 8.150 nan 0.000 0.488 64 T N 1.992 116.363 114.554 -0.305 0.000 2.620 64 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 64 T C -0.223 174.298 174.700 -0.299 0.000 1.044 64 T CA 2.131 64.090 62.100 -0.236 0.000 1.161 64 T CB -1.290 67.483 68.868 -0.159 0.000 0.862 64 T HN 0.502 nan 8.240 nan 0.000 0.438 65 P HA 0.062 nan 4.420 nan 0.000 0.222 65 P C 1.234 178.026 177.300 -0.847 0.000 1.147 65 P CA 1.222 63.956 63.100 -0.611 0.000 0.790 65 P CB -0.168 31.075 31.700 -0.761 0.000 0.780 66 A N -0.138 122.210 122.820 -0.786 0.000 1.930 66 A HA -0.004 4.315 4.320 -0.000 0.000 0.215 66 A C 2.229 179.711 177.584 -0.169 0.000 1.176 66 A CA 0.878 52.687 52.037 -0.381 0.000 0.632 66 A CB -1.277 17.683 19.000 -0.068 0.000 0.819 66 A HN 0.143 nan 8.150 nan 0.000 0.445 67 L N -0.473 120.634 121.223 -0.193 0.000 2.509 67 L HA 0.084 4.424 4.340 -0.000 0.000 0.222 67 L C 0.751 177.568 176.870 -0.088 0.000 1.123 67 L CA -0.124 54.648 54.840 -0.113 0.000 0.856 67 L CB -0.146 41.840 42.059 -0.123 0.000 0.985 67 L HN 0.286 nan 8.230 nan 0.000 0.456 68 E N 0.730 120.861 120.200 -0.115 0.000 2.376 68 E HA 0.207 4.557 4.350 -0.000 0.000 0.266 68 E C 1.135 177.710 176.600 -0.043 0.000 1.009 68 E CA 0.696 57.048 56.400 -0.079 0.000 0.902 68 E CB 0.590 30.235 29.700 -0.093 0.000 0.972 68 E HN 0.261 nan 8.360 nan 0.000 0.439 69 G N 2.949 111.734 108.800 -0.025 0.000 2.187 69 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.261 69 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.261 69 G C 0.357 175.257 174.900 0.000 0.000 1.000 69 G CA 0.374 45.469 45.100 -0.008 0.000 0.718 69 G HN 0.850 nan 8.290 nan 0.000 0.519 70 A N -0.286 122.532 122.820 -0.002 0.000 2.409 70 A HA 0.573 4.893 4.320 -0.000 0.000 0.262 70 A C 1.100 178.695 177.584 0.018 0.000 1.113 70 A CA 0.526 52.569 52.037 0.011 0.000 0.790 70 A CB 0.414 19.420 19.000 0.010 0.000 1.046 70 A HN 0.256 nan 8.150 nan 0.000 0.496 71 D N 0.869 121.282 120.400 0.022 0.000 2.324 71 D HA 0.109 4.748 4.640 -0.000 0.000 0.212 71 D C -0.123 176.200 176.300 0.038 0.000 0.984 71 D CA 1.140 55.155 54.000 0.025 0.000 0.885 71 D CB 0.501 41.310 40.800 0.015 0.000 0.996 71 D HN 0.276 nan 8.370 nan 0.000 0.505 72 V N 1.788 121.724 119.914 0.038 0.000 2.638 72 V HA 0.298 4.417 4.120 -0.000 0.000 0.306 72 V C -0.237 175.895 176.094 0.063 0.000 1.052 72 V CA -0.811 61.521 62.300 0.052 0.000 0.885 72 V CB 2.669 34.506 31.823 0.024 0.000 0.999 72 V HN -0.233 nan 8.190 nan 0.000 0.424 73 V N 6.086 126.052 119.914 0.086 0.000 2.378 73 V HA 0.510 4.629 4.120 -0.000 0.000 0.288 73 V C -0.360 175.796 176.094 0.102 0.000 1.016 73 V CA -0.468 61.882 62.300 0.083 0.000 0.840 73 V CB 1.566 33.431 31.823 0.070 0.000 0.994 73 V HN 0.655 nan 8.190 nan 0.000 0.431 74 L N 6.129 127.408 121.223 0.092 0.000 2.298 74 L HA 0.587 4.927 4.340 -0.000 0.000 0.284 74 L C -0.478 176.439 176.870 0.078 0.000 1.013 74 L CA -0.330 54.565 54.840 0.092 0.000 0.824 74 L CB 1.574 43.686 42.059 0.089 0.000 1.221 74 L HN 0.504 nan 8.230 nan 0.000 0.418 75 I N 2.919 123.529 120.570 0.067 0.000 2.307 75 I HA 0.133 4.303 4.170 -0.000 0.000 0.287 75 I C 0.683 176.822 176.117 0.036 0.000 1.054 75 I CA 0.062 61.395 61.300 0.056 0.000 1.218 75 I CB 1.234 39.262 38.000 0.047 0.000 1.398 75 I HN 0.662 nan 8.210 nan 0.000 0.475 76 S N 3.480 119.203 115.700 0.038 0.000 2.601 76 S HA 0.438 4.908 4.470 -0.000 0.000 0.244 76 S C 0.726 175.334 174.600 0.014 0.000 1.001 76 S CA -0.594 57.618 58.200 0.020 0.000 0.984 76 S CB 0.359 63.571 63.200 0.020 0.000 0.842 76 S HN 0.606 nan 8.310 nan 0.000 0.474 77 A N 1.268 124.102 122.820 0.023 0.000 2.364 77 A HA 0.695 5.015 4.320 -0.000 0.000 0.258 77 A C 1.140 178.718 177.584 -0.010 0.000 1.131 77 A CA 0.308 52.354 52.037 0.016 0.000 0.800 77 A CB -0.950 18.077 19.000 0.046 0.000 1.086 77 A HN 1.889 nan 8.150 nan 0.000 0.508 78 G N -2.951 105.839 108.800 -0.017 0.000 2.663 78 G HA2 0.390 4.350 3.960 -0.000 0.000 0.686 78 G HA3 0.390 4.350 3.960 -0.000 0.000 0.686 78 G C -0.399 174.484 174.900 -0.029 0.000 1.246 78 G CA -0.041 45.038 45.100 -0.034 0.000 0.795 78 G HN 2.292 nan 8.290 nan 0.000 0.627 79 V N -0.355 119.540 119.914 -0.032 0.000 2.713 79 V HA 0.962 5.082 4.120 -0.000 0.000 0.307 79 V C 1.039 177.121 176.094 -0.019 0.000 1.052 79 V CA 0.082 62.368 62.300 -0.024 0.000 0.967 79 V CB 1.284 33.095 31.823 -0.021 0.000 1.019 79 V HN 2.650 nan 8.190 nan 0.000 0.459 80 A N 3.689 126.500 122.820 -0.015 0.000 2.425 80 A HA 0.487 4.807 4.320 -0.000 0.000 0.242 80 A C 0.744 178.323 177.584 -0.008 0.000 1.077 80 A CA -0.035 51.995 52.037 -0.012 0.000 0.781 80 A CB -0.099 18.895 19.000 -0.011 0.000 1.020 80 A HN 1.397 nan 8.150 nan 0.000 0.494 81 R N 1.222 121.718 120.500 -0.006 0.000 2.507 81 R HA 0.191 4.531 4.340 -0.000 0.000 0.341 81 R C -0.237 176.061 176.300 -0.003 0.000 0.960 81 R CA 0.695 56.793 56.100 -0.003 0.000 1.032 81 R CB -0.092 30.206 30.300 -0.003 0.000 0.933 81 R HN 0.545 nan 8.270 nan 0.000 0.418 82 K N 4.103 124.503 120.400 -0.001 0.000 2.106 82 K HA 0.445 4.765 4.320 -0.000 0.000 0.246 82 K C -2.002 174.598 176.600 0.001 0.000 0.987 82 K CA -2.477 53.810 56.287 -0.001 0.000 0.904 82 K CB 0.966 33.466 32.500 -0.000 0.000 1.071 82 K HN 0.529 nan 8.250 nan 0.000 0.453 83 P HA 0.072 nan 4.420 nan 0.000 0.274 83 P C 0.318 177.620 177.300 0.003 0.000 1.246 83 P CA 0.189 63.289 63.100 0.001 0.000 0.795 83 P CB 0.629 32.330 31.700 0.000 0.000 1.006 84 G N -0.006 108.797 108.800 0.004 0.000 2.257 84 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.267 84 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.267 84 G C 0.244 175.150 174.900 0.009 0.000 0.984 84 G CA 0.324 45.428 45.100 0.006 0.000 0.626 84 G HN 0.507 nan 8.290 nan 0.000 0.540 85 M N 1.353 120.959 119.600 0.009 0.000 2.233 85 M HA 0.343 4.823 4.480 -0.000 0.000 0.355 85 M C -0.285 176.025 176.300 0.016 0.000 1.191 85 M CA -0.674 54.634 55.300 0.014 0.000 1.101 85 M CB 0.811 33.419 32.600 0.014 0.000 1.592 85 M HN 0.032 nan 8.290 nan 0.000 0.461 86 D N 1.448 121.862 120.400 0.022 0.000 2.357 86 D HA 0.095 4.734 4.640 -0.000 0.000 0.242 86 D C 0.970 177.289 176.300 0.031 0.000 1.153 86 D CA 0.095 54.109 54.000 0.024 0.000 0.918 86 D CB 0.787 41.605 40.800 0.030 0.000 1.181 86 D HN 0.441 nan 8.370 nan 0.000 0.435 87 R N 0.169 120.684 120.500 0.024 0.000 2.127 87 R HA -0.131 4.209 4.340 -0.000 0.000 0.238 87 R C 2.064 178.404 176.300 0.067 0.000 1.134 87 R CA 1.518 57.636 56.100 0.031 0.000 0.975 87 R CB -0.156 30.148 30.300 0.007 0.000 0.865 87 R HN 0.463 nan 8.270 nan 0.000 0.447 88 S N -0.132 115.607 115.700 0.065 0.000 2.470 88 S HA -0.032 4.438 4.470 -0.000 0.000 0.225 88 S C 1.320 176.016 174.600 0.159 0.000 1.006 88 S CA 0.698 58.968 58.200 0.117 0.000 0.934 88 S CB 0.110 63.347 63.200 0.061 0.000 0.778 88 S HN 0.104 nan 8.310 nan 0.000 0.517 89 D N 1.919 122.377 120.400 0.096 0.000 2.097 89 D HA -0.020 4.620 4.640 -0.000 0.000 0.195 89 D C 1.896 178.237 176.300 0.067 0.000 0.989 89 D CA 0.922 54.967 54.000 0.076 0.000 0.827 89 D CB -0.433 40.395 40.800 0.047 0.000 0.966 89 D HN 0.317 nan 8.370 nan 0.000 0.456 90 L N -0.318 120.945 121.223 0.067 0.000 2.083 90 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 90 L C 2.239 179.131 176.870 0.037 0.000 1.083 90 L CA 0.898 55.763 54.840 0.041 0.000 0.752 90 L CB -0.220 41.864 42.059 0.041 0.000 0.899 90 L HN 0.028 nan 8.230 nan 0.000 0.433 91 F N 0.760 120.681 119.950 -0.048 0.000 2.113 91 F HA -0.217 4.310 4.527 -0.000 0.000 0.297 91 F C 2.390 178.120 175.800 -0.116 0.000 1.103 91 F CA 1.581 59.529 58.000 -0.085 0.000 1.248 91 F CB -0.299 38.658 39.000 -0.072 0.000 0.999 91 F HN 0.106 nan 8.300 nan 0.000 0.475 92 N N 0.448 119.116 118.700 -0.053 0.000 2.223 92 N HA -0.146 4.594 4.740 -0.000 0.000 0.185 92 N C 1.946 177.367 175.510 -0.148 0.000 1.016 92 N CA 1.600 54.606 53.050 -0.072 0.000 0.863 92 N CB -0.231 38.350 38.487 0.158 0.000 0.983 92 N HN 0.262 nan 8.380 nan 0.000 0.429 93 V N 1.588 121.429 119.914 -0.122 0.000 2.407 93 V HA -0.093 4.027 4.120 -0.000 0.000 0.245 93 V C 1.807 177.799 176.094 -0.171 0.000 1.041 93 V CA 1.158 63.402 62.300 -0.092 0.000 1.040 93 V CB -0.368 31.428 31.823 -0.044 0.000 0.671 93 V HN 0.238 nan 8.190 nan 0.000 0.455 94 N N 0.789 119.339 118.700 -0.250 0.000 2.216 94 N HA -0.053 4.687 4.740 -0.000 0.000 0.183 94 N C 1.887 177.141 175.510 -0.427 0.000 1.017 94 N CA 1.515 54.401 53.050 -0.274 0.000 0.861 94 N CB -0.502 37.858 38.487 -0.211 0.000 0.986 94 N HN 0.454 nan 8.380 nan 0.000 0.428 95 A N 0.559 122.898 122.820 -0.802 0.000 1.908 95 A HA -0.033 4.286 4.320 -0.000 0.000 0.218 95 A C 2.333 179.473 177.584 -0.739 0.000 1.181 95 A CA 1.956 53.300 52.037 -1.155 0.000 0.627 95 A CB -1.149 16.463 19.000 -2.314 0.000 0.818 95 A HN 0.358 nan 8.150 nan 0.000 0.445 96 G N -0.503 108.096 108.800 -0.334 0.000 2.448 96 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.218 96 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.218 96 G C 1.492 176.397 174.900 0.008 0.000 1.135 96 G CA 0.896 46.047 45.100 0.083 0.000 0.784 96 G HN 0.464 nan 8.290 nan 0.000 0.543 97 I N 0.396 120.925 120.570 -0.068 0.000 2.179 97 I HA -0.163 4.006 4.170 -0.000 0.000 0.242 97 I C 2.763 178.858 176.117 -0.036 0.000 1.088 97 I CA 0.608 61.885 61.300 -0.037 0.000 1.357 97 I CB -0.138 37.833 38.000 -0.047 0.000 1.051 97 I HN 0.024 nan 8.210 nan 0.000 0.409 98 V N 0.927 120.786 119.914 -0.092 0.000 2.295 98 V HA -0.324 3.795 4.120 -0.000 0.000 0.246 98 V C 2.491 178.571 176.094 -0.024 0.000 1.049 98 V CA 2.091 64.350 62.300 -0.068 0.000 1.024 98 V CB -0.729 31.024 31.823 -0.116 0.000 0.648 98 V HN 0.428 nan 8.190 nan 0.000 0.447 99 K N 0.667 121.068 120.400 0.002 0.000 2.063 99 K HA -0.261 4.058 4.320 -0.000 0.000 0.208 99 K C 2.122 178.748 176.600 0.043 0.000 1.048 99 K CA 2.132 58.459 56.287 0.066 0.000 0.928 99 K CB -0.389 32.230 32.500 0.198 0.000 0.713 99 K HN 0.611 nan 8.250 nan 0.000 0.442 100 N N 0.402 119.126 118.700 0.039 0.000 2.106 100 N HA -0.168 4.571 4.740 -0.000 0.000 0.188 100 N C 1.998 177.511 175.510 0.004 0.000 1.029 100 N CA 1.152 54.216 53.050 0.024 0.000 0.848 100 N CB -0.045 38.460 38.487 0.031 0.000 1.007 100 N HN 0.190 nan 8.380 nan 0.000 0.423 101 L N 0.825 122.052 121.223 0.006 0.000 2.027 101 L HA -0.112 4.228 4.340 -0.000 0.000 0.206 101 L C 2.557 179.419 176.870 -0.014 0.000 1.074 101 L CA 0.711 55.545 54.840 -0.010 0.000 0.745 101 L CB -0.402 41.669 42.059 0.020 0.000 0.898 101 L HN 0.034 nan 8.230 nan 0.000 0.433 102 V N -0.432 119.484 119.914 0.003 0.000 2.392 102 V HA -0.315 3.804 4.120 -0.000 0.000 0.249 102 V C 2.446 178.544 176.094 0.007 0.000 1.059 102 V CA 1.660 63.966 62.300 0.011 0.000 1.051 102 V CB -0.601 31.232 31.823 0.016 0.000 0.658 102 V HN 0.508 nan 8.190 nan 0.000 0.455 103 Q N -0.581 119.220 119.800 0.002 0.000 2.124 103 Q HA -0.241 4.099 4.340 -0.000 0.000 0.202 103 Q C 2.397 178.386 176.000 -0.018 0.000 0.977 103 Q CA 1.578 57.379 55.803 -0.003 0.000 0.850 103 Q CB -0.170 28.567 28.738 -0.001 0.000 0.901 103 Q HN 0.705 nan 8.270 nan 0.000 0.429 104 Q N -0.268 119.510 119.800 -0.036 0.000 2.119 104 Q HA -0.111 4.229 4.340 -0.000 0.000 0.201 104 Q C 2.213 178.178 176.000 -0.058 0.000 0.972 104 Q CA 1.205 56.969 55.803 -0.065 0.000 0.847 104 Q CB 0.059 28.728 28.738 -0.115 0.000 0.903 104 Q HN 0.228 nan 8.270 nan 0.000 0.433 105 V N 1.087 120.979 119.914 -0.037 0.000 2.358 105 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 105 V C 2.285 178.379 176.094 -0.000 0.000 1.047 105 V CA 1.820 64.110 62.300 -0.016 0.000 1.035 105 V CB -0.870 30.959 31.823 0.009 0.000 0.658 105 V HN 0.368 nan 8.190 nan 0.000 0.452 106 A N -0.192 122.633 122.820 0.008 0.000 1.969 106 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 106 A C 2.292 179.879 177.584 0.006 0.000 1.169 106 A CA 2.132 54.180 52.037 0.018 0.000 0.635 106 A CB -0.380 18.634 19.000 0.023 0.000 0.810 106 A HN 0.563 nan 8.150 nan 0.000 0.445 107 K N -1.088 119.307 120.400 -0.009 0.000 2.007 107 K HA -0.078 4.241 4.320 -0.000 0.000 0.206 107 K C 1.902 178.489 176.600 -0.021 0.000 1.047 107 K CA 1.947 58.224 56.287 -0.017 0.000 0.937 107 K CB -0.226 32.258 32.500 -0.027 0.000 0.718 107 K HN 0.381 nan 8.250 nan 0.000 0.438 108 T N -0.497 114.038 114.554 -0.032 0.000 2.953 108 T HA -0.011 4.339 4.350 -0.000 0.000 0.247 108 T C 1.012 175.696 174.700 -0.027 0.000 1.029 108 T CA 0.909 62.984 62.100 -0.041 0.000 1.144 108 T CB 0.064 68.891 68.868 -0.070 0.000 0.870 108 T HN 0.552 nan 8.240 nan 0.000 0.446 109 C N 1.608 120.898 119.300 -0.018 0.000 3.290 109 C HA 0.500 4.960 4.460 -0.000 0.000 0.206 109 C C -1.787 173.212 174.990 0.015 0.000 1.639 109 C CA -1.872 57.144 59.018 -0.003 0.000 1.408 109 C CB 0.025 27.762 27.740 -0.006 0.000 2.197 109 C HN 0.224 nan 8.230 nan 0.000 0.508 110 P HA -0.067 nan 4.420 nan 0.000 0.226 110 P C 1.053 178.376 177.300 0.038 0.000 1.153 110 P CA 1.431 64.551 63.100 0.032 0.000 0.777 110 P CB 0.088 31.805 31.700 0.028 0.000 0.794 111 K N -0.579 119.838 120.400 0.030 0.000 2.387 111 K HA 0.305 4.624 4.320 -0.000 0.000 0.198 111 K C 0.910 177.535 176.600 0.042 0.000 1.022 111 K CA -0.223 56.082 56.287 0.030 0.000 1.128 111 K CB 0.484 32.995 32.500 0.019 0.000 0.853 111 K HN 0.059 nan 8.250 nan 0.000 0.523 112 A N 0.992 123.842 122.820 0.050 0.000 2.351 112 A HA 0.173 4.493 4.320 -0.000 0.000 0.257 112 A C 0.158 177.807 177.584 0.108 0.000 1.087 112 A CA -0.444 51.633 52.037 0.067 0.000 0.798 112 A CB 0.308 19.343 19.000 0.059 0.000 1.033 112 A HN 0.312 nan 8.150 nan 0.000 0.488 113 C N 1.541 120.926 119.300 0.141 0.000 2.632 113 C HA 0.411 4.870 4.460 -0.000 0.000 0.415 113 C C 0.362 175.504 174.990 0.252 0.000 1.332 113 C CA 0.111 59.281 59.018 0.254 0.000 1.874 113 C CB -1.590 26.316 27.740 0.276 0.000 2.596 113 C HN 0.568 nan 8.230 nan 0.000 0.590 114 I N 2.964 123.730 120.570 0.327 0.000 2.406 114 I HA 0.512 4.682 4.170 -0.000 0.000 0.290 114 I C 0.679 177.013 176.117 0.361 0.000 0.999 114 I CA 0.168 61.625 61.300 0.260 0.000 1.124 114 I CB 1.351 39.460 38.000 0.182 0.000 1.289 114 I HN 0.778 nan 8.210 nan 0.000 0.441 115 G N 7.376 116.334 108.800 0.263 0.000 2.533 115 G HA2 0.561 4.521 3.960 -0.000 0.000 0.310 115 G HA3 0.561 4.521 3.960 -0.000 0.000 0.310 115 G C -0.488 174.473 174.900 0.101 0.000 1.266 115 G CA -0.369 44.867 45.100 0.226 0.000 0.967 115 G HN 0.345 nan 8.290 nan 0.000 0.493 116 I N 3.898 124.507 120.570 0.065 0.000 2.337 116 I HA 0.240 4.409 4.170 -0.000 0.000 0.291 116 I C 0.740 176.829 176.117 -0.047 0.000 1.046 116 I CA -0.247 61.060 61.300 0.012 0.000 1.324 116 I CB 1.157 39.162 38.000 0.009 0.000 1.409 116 I HN 0.449 nan 8.210 nan 0.000 0.494 117 I N 3.366 123.917 120.570 -0.032 0.000 3.339 117 I HA -0.017 4.152 4.170 -0.000 0.000 0.285 117 I C 0.969 177.075 176.117 -0.018 0.000 1.201 117 I CA 0.461 61.736 61.300 -0.041 0.000 1.434 117 I CB 0.131 38.121 38.000 -0.017 0.000 1.152 117 I HN 0.478 nan 8.210 nan 0.000 0.443 118 T N 2.998 117.541 114.554 -0.019 0.000 2.800 118 T HA -0.041 4.308 4.350 -0.000 0.000 0.283 118 T C 0.109 174.792 174.700 -0.028 0.000 0.999 118 T CA 0.428 62.511 62.100 -0.027 0.000 1.176 118 T CB -0.548 68.293 68.868 -0.045 0.000 0.973 118 T HN 0.237 nan 8.240 nan 0.000 0.519 119 N N 3.843 122.534 118.700 -0.015 0.000 2.513 119 N HA 0.326 5.066 4.740 -0.000 0.000 0.274 119 N C -2.520 172.987 175.510 -0.006 0.000 1.189 119 N CA -1.580 51.467 53.050 -0.005 0.000 0.975 119 N CB 0.643 39.128 38.487 -0.003 0.000 1.157 119 N HN 0.329 nan 8.380 nan 0.000 0.465 120 P HA 0.090 nan 4.420 nan 0.000 0.287 120 P C 0.525 177.813 177.300 -0.021 0.000 1.307 120 P CA -0.249 62.860 63.100 0.015 0.000 0.777 120 P CB 1.108 32.831 31.700 0.039 0.000 0.883 121 V N 3.143 123.033 119.914 -0.040 0.000 2.282 121 V HA -0.325 3.795 4.120 -0.000 0.000 0.249 121 V C 1.883 177.822 176.094 -0.259 0.000 1.057 121 V CA 2.066 64.295 62.300 -0.118 0.000 1.032 121 V CB -0.984 30.767 31.823 -0.121 0.000 0.645 121 V HN 0.522 nan 8.190 nan 0.000 0.447 122 N N -0.057 118.421 118.700 -0.371 0.000 2.132 122 N HA -0.170 4.570 4.740 -0.000 0.000 0.191 122 N C 1.764 177.255 175.510 -0.031 0.000 1.015 122 N CA 2.159 54.984 53.050 -0.374 0.000 0.864 122 N CB -0.616 37.748 38.487 -0.205 0.000 1.006 122 N HN 0.530 nan 8.380 nan 0.000 0.430 123 T N -0.627 113.911 114.554 -0.026 0.000 2.953 123 T HA -0.014 4.335 4.350 -0.000 0.000 0.247 123 T C 2.048 176.740 174.700 -0.013 0.000 1.029 123 T CA 1.430 63.549 62.100 0.032 0.000 1.144 123 T CB -0.397 68.552 68.868 0.135 0.000 0.870 123 T HN 0.493 nan 8.240 nan 0.000 0.446 124 T N 1.522 116.051 114.554 -0.041 0.000 2.915 124 T HA -0.054 4.296 4.350 -0.000 0.000 0.269 124 T C 2.143 176.782 174.700 -0.103 0.000 1.071 124 T CA 1.131 63.178 62.100 -0.088 0.000 1.132 124 T CB -0.836 67.974 68.868 -0.097 0.000 0.878 124 T HN 0.301 nan 8.240 nan 0.000 0.479 125 V N 0.851 120.696 119.914 -0.116 0.000 2.667 125 V HA 0.254 4.374 4.120 -0.000 0.000 0.252 125 V C 2.759 178.588 176.094 -0.442 0.000 1.065 125 V CA 1.220 63.409 62.300 -0.185 0.000 1.083 125 V CB -1.358 30.429 31.823 -0.061 0.000 0.692 125 V HN 0.531 nan 8.190 nan 0.000 0.468 126 A N 0.645 123.132 122.820 -0.555 0.000 1.933 126 A HA -0.050 4.269 4.320 -0.000 0.000 0.218 126 A C 2.159 179.656 177.584 -0.145 0.000 1.175 126 A CA 2.103 53.865 52.037 -0.458 0.000 0.628 126 A CB -0.630 18.249 19.000 -0.201 0.000 0.814 126 A HN 0.625 nan 8.150 nan 0.000 0.444 127 I N -0.338 120.177 120.570 -0.091 0.000 2.113 127 I HA -0.277 3.892 4.170 -0.000 0.000 0.238 127 I C 3.039 179.134 176.117 -0.036 0.000 1.070 127 I CA 1.034 62.325 61.300 -0.015 0.000 1.332 127 I CB -0.515 37.466 38.000 -0.031 0.000 1.044 127 I HN 0.354 nan 8.210 nan 0.000 0.402 128 A N 0.963 123.746 122.820 -0.062 0.000 1.884 128 A HA -0.317 4.003 4.320 -0.000 0.000 0.219 128 A C 2.517 180.050 177.584 -0.085 0.000 1.197 128 A CA 2.561 54.574 52.037 -0.041 0.000 0.637 128 A CB -1.098 17.894 19.000 -0.013 0.000 0.827 128 A HN 0.491 nan 8.150 nan 0.000 0.450 129 A N -1.067 121.659 122.820 -0.156 0.000 1.933 129 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 129 A C 1.956 179.272 177.584 -0.445 0.000 1.175 129 A CA 1.686 53.468 52.037 -0.425 0.000 0.628 129 A CB -0.375 18.502 19.000 -0.205 0.000 0.814 129 A HN 0.501 nan 8.150 nan 0.000 0.444 130 E N -0.198 119.892 120.200 -0.184 0.000 2.152 130 E HA -0.063 4.286 4.350 -0.000 0.000 0.192 130 E C 2.185 178.740 176.600 -0.076 0.000 0.983 130 E CA 1.037 57.374 56.400 -0.105 0.000 0.818 130 E CB -0.472 29.217 29.700 -0.018 0.000 0.758 130 E HN 0.391 nan 8.360 nan 0.000 0.467 131 V N 1.476 121.357 119.914 -0.055 0.000 2.343 131 V HA -0.230 3.889 4.120 -0.000 0.000 0.247 131 V C 2.466 178.547 176.094 -0.022 0.000 1.051 131 V CA 1.347 63.634 62.300 -0.022 0.000 1.036 131 V CB -0.447 31.376 31.823 0.000 0.000 0.654 131 V HN 0.168 nan 8.190 nan 0.000 0.451 132 L N 0.234 121.430 121.223 -0.045 0.000 2.072 132 L HA -0.145 4.195 4.340 -0.000 0.000 0.205 132 L C 2.675 179.575 176.870 0.050 0.000 1.079 132 L CA 1.725 56.582 54.840 0.028 0.000 0.752 132 L CB -0.648 41.484 42.059 0.123 0.000 0.906 132 L HN 0.414 nan 8.230 nan 0.000 0.436 133 K N 0.382 120.759 120.400 -0.037 0.000 2.057 133 K HA -0.217 4.103 4.320 -0.000 0.000 0.206 133 K C 2.076 178.691 176.600 0.025 0.000 1.050 133 K CA 1.248 57.556 56.287 0.035 0.000 0.935 133 K CB -0.335 32.163 32.500 -0.004 0.000 0.715 133 K HN 0.055 nan 8.250 nan 0.000 0.439 134 K N 1.228 121.627 120.400 -0.003 0.000 2.089 134 K HA -0.158 4.162 4.320 -0.000 0.000 0.210 134 K C 2.018 178.626 176.600 0.013 0.000 1.048 134 K CA 1.736 58.025 56.287 0.003 0.000 0.926 134 K CB -0.261 32.236 32.500 -0.005 0.000 0.714 134 K HN 0.335 nan 8.250 nan 0.000 0.448 135 A N -0.840 121.992 122.820 0.020 0.000 2.208 135 A HA 0.215 4.535 4.320 -0.000 0.000 0.209 135 A C 1.409 179.013 177.584 0.033 0.000 1.161 135 A CA 0.896 52.947 52.037 0.024 0.000 0.782 135 A CB -0.311 18.704 19.000 0.025 0.000 0.816 135 A HN 0.556 nan 8.150 nan 0.000 0.477 136 G N -1.653 107.175 108.800 0.047 0.000 2.157 136 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.248 136 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.248 136 G C 0.780 175.717 174.900 0.061 0.000 0.979 136 G CA 0.785 45.914 45.100 0.049 0.000 0.650 136 G HN 1.696 nan 8.290 nan 0.000 0.529 137 V N -3.354 116.610 119.914 0.084 0.000 3.252 137 V HA 0.551 4.670 4.120 -0.000 0.000 0.320 137 V C 0.724 176.899 176.094 0.135 0.000 1.459 137 V CA -0.447 61.902 62.300 0.082 0.000 1.095 137 V CB -0.272 31.588 31.823 0.062 0.000 0.997 137 V HN 0.638 nan 8.190 nan 0.000 0.469 138 Y N 3.055 123.362 120.300 0.012 0.000 2.677 138 Y HA 0.378 4.928 4.550 -0.001 0.000 0.335 138 Y C 0.047 175.948 175.900 0.003 0.000 1.162 138 Y CA -0.271 57.837 58.100 0.014 0.000 1.483 138 Y CB 0.204 38.677 38.460 0.021 0.000 1.209 138 Y HN 0.479 nan 8.280 nan 0.000 0.528 139 D N 5.892 126.107 120.400 -0.309 0.000 2.440 139 D HA 0.144 4.784 4.640 -0.000 0.000 0.239 139 D C 0.442 176.325 176.300 -0.695 0.000 1.084 139 D CA -0.596 53.148 54.000 -0.427 0.000 0.843 139 D CB 1.072 41.768 40.800 -0.174 0.000 1.097 139 D HN 0.730 nan 8.370 nan 0.000 0.531 140 K N 2.483 122.365 120.400 -0.862 0.000 2.365 140 K HA -0.021 4.298 4.320 -0.000 0.000 0.199 140 K C 0.551 176.932 176.600 -0.365 0.000 1.045 140 K CA 0.482 56.371 56.287 -0.663 0.000 0.962 140 K CB 0.149 32.353 32.500 -0.494 0.000 0.759 140 K HN 0.108 nan 8.250 nan 0.000 0.469 141 N N 1.285 119.811 118.700 -0.291 0.000 2.521 141 N HA -0.018 4.721 4.740 -0.000 0.000 0.188 141 N C 0.411 175.769 175.510 -0.253 0.000 1.146 141 N CA 0.746 53.666 53.050 -0.216 0.000 0.893 141 N CB 0.412 38.841 38.487 -0.098 0.000 0.975 141 N HN 0.365 nan 8.380 nan 0.000 0.451 142 K N -0.156 120.081 120.400 -0.272 0.000 2.447 142 K HA 0.201 4.521 4.320 -0.000 0.000 0.205 142 K C -0.600 175.934 176.600 -0.109 0.000 1.059 142 K CA -0.233 56.007 56.287 -0.077 0.000 1.065 142 K CB 0.929 33.451 32.500 0.036 0.000 0.885 142 K HN -0.073 nan 8.250 nan 0.000 0.545 143 L N 0.937 121.950 121.223 -0.350 0.000 2.313 143 L HA 0.537 4.877 4.340 -0.000 0.000 0.283 143 L C -1.555 175.112 176.870 -0.339 0.000 1.013 143 L CA -0.418 54.360 54.840 -0.104 0.000 0.816 143 L CB 0.584 42.746 42.059 0.171 0.000 1.236 143 L HN -0.124 nan 8.230 nan 0.000 0.419 144 F N 2.971 123.013 119.950 0.153 0.000 2.547 144 F HA 0.653 5.180 4.527 -0.000 0.000 0.316 144 F C 0.803 176.607 175.800 0.007 0.000 1.121 144 F CA -0.760 57.302 58.000 0.104 0.000 0.911 144 F CB 2.103 41.193 39.000 0.151 0.000 1.179 144 F HN 0.603 nan 8.300 nan 0.000 0.443 145 G N 1.923 110.841 108.800 0.196 0.000 2.355 145 G HA2 0.467 4.426 3.960 -0.000 0.000 0.276 145 G HA3 0.467 4.426 3.960 -0.000 0.000 0.276 145 G C -0.799 173.974 174.900 -0.210 0.000 1.198 145 G CA -0.464 44.661 45.100 0.043 0.000 0.876 145 G HN 0.477 nan 8.290 nan 0.000 0.478 146 V N 3.151 122.838 119.914 -0.378 0.000 2.387 146 V HA 0.183 4.303 4.120 -0.000 0.000 0.260 146 V C 1.372 177.080 176.094 -0.644 0.000 1.054 146 V CA 0.462 62.403 62.300 -0.600 0.000 0.967 146 V CB 0.571 32.105 31.823 -0.481 0.000 1.036 146 V HN 0.958 nan 8.190 nan 0.000 0.481 147 T N -0.837 113.377 114.554 -0.568 0.000 3.092 147 T HA -0.028 4.322 4.350 -0.000 0.000 0.258 147 T C 1.492 176.065 174.700 -0.212 0.000 1.031 147 T CA 0.359 62.103 62.100 -0.593 0.000 0.925 147 T CB 0.074 68.762 68.868 -0.301 0.000 1.036 147 T HN 0.514 nan 8.240 nan 0.000 0.544 148 T N 2.553 116.998 114.554 -0.182 0.000 2.849 148 T HA -0.054 4.295 4.350 -0.000 0.000 0.270 148 T C 1.625 176.320 174.700 -0.008 0.000 1.066 148 T CA 1.100 63.172 62.100 -0.047 0.000 1.130 148 T CB -0.435 68.437 68.868 0.007 0.000 0.864 148 T HN 0.245 nan 8.240 nan 0.000 0.481 149 L N 1.805 123.040 121.223 0.020 0.000 2.046 149 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 149 L C 1.817 178.697 176.870 0.016 0.000 1.077 149 L CA 1.802 56.662 54.840 0.034 0.000 0.747 149 L CB -0.746 41.359 42.059 0.076 0.000 0.896 149 L HN 0.094 nan 8.230 nan 0.000 0.432 150 D N -0.360 120.087 120.400 0.078 0.000 2.133 150 D HA -0.221 4.419 4.640 -0.000 0.000 0.195 150 D C 2.227 178.512 176.300 -0.025 0.000 0.997 150 D CA 1.737 55.754 54.000 0.028 0.000 0.840 150 D CB -0.143 40.704 40.800 0.078 0.000 0.947 150 D HN 0.350 nan 8.370 nan 0.000 0.452 151 I N 1.284 121.844 120.570 -0.017 0.000 2.163 151 I HA -0.206 3.963 4.170 -0.000 0.000 0.240 151 I C 2.535 178.611 176.117 -0.068 0.000 1.081 151 I CA 0.770 62.053 61.300 -0.028 0.000 1.353 151 I CB -0.479 37.520 38.000 -0.002 0.000 1.054 151 I HN 0.091 nan 8.210 nan 0.000 0.407 152 I N -1.554 118.970 120.570 -0.077 0.000 2.439 152 I HA -0.149 4.020 4.170 -0.000 0.000 0.251 152 I C 2.564 178.549 176.117 -0.219 0.000 1.139 152 I CA 1.151 62.387 61.300 -0.107 0.000 1.438 152 I CB -0.505 37.453 38.000 -0.071 0.000 1.085 152 I HN 0.045 nan 8.210 nan 0.000 0.427 153 R N 1.393 121.722 120.500 -0.286 0.000 2.073 153 R HA -0.084 4.256 4.340 -0.000 0.000 0.234 153 R C 2.568 178.413 176.300 -0.760 0.000 1.134 153 R CA 1.962 57.682 56.100 -0.633 0.000 0.952 153 R CB -0.339 29.689 30.300 -0.453 0.000 0.850 153 R HN 0.417 nan 8.270 nan 0.000 0.433 154 S N 0.912 116.418 115.700 -0.324 0.000 2.356 154 S HA -0.103 4.367 4.470 -0.000 0.000 0.223 154 S C 1.505 176.038 174.600 -0.111 0.000 1.032 154 S CA 1.326 59.436 58.200 -0.150 0.000 1.005 154 S CB -0.345 62.819 63.200 -0.060 0.000 0.867 154 S HN 0.343 nan 8.310 nan 0.000 0.449 155 N N 1.645 120.281 118.700 -0.107 0.000 2.037 155 N HA -0.115 4.624 4.740 -0.000 0.000 0.196 155 N C 1.822 177.298 175.510 -0.056 0.000 1.034 155 N CA 1.893 54.911 53.050 -0.053 0.000 0.861 155 N CB -1.318 37.140 38.487 -0.048 0.000 1.039 155 N HN 0.366 nan 8.380 nan 0.000 0.427 156 T N 1.257 115.714 114.554 -0.161 0.000 2.652 156 T HA -0.077 4.273 4.350 -0.000 0.000 0.267 156 T C 1.645 176.378 174.700 0.055 0.000 1.039 156 T CA 1.097 63.125 62.100 -0.119 0.000 1.153 156 T CB -0.368 68.339 68.868 -0.268 0.000 0.863 156 T HN 0.091 nan 8.240 nan 0.000 0.428 157 F N 0.933 120.895 119.950 0.020 0.000 2.146 157 F HA 0.035 4.562 4.527 -0.001 0.000 0.298 157 F C 2.550 178.378 175.800 0.047 0.000 1.096 157 F CA -0.500 57.513 58.000 0.020 0.000 1.275 157 F CB -1.544 37.457 39.000 0.001 0.000 1.008 157 F HN -0.032 nan 8.300 nan 0.000 0.480 158 V N 0.337 120.392 119.914 0.235 0.000 2.287 158 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 158 V C 2.676 178.884 176.094 0.190 0.000 1.053 158 V CA 1.854 64.300 62.300 0.244 0.000 1.027 158 V CB -1.403 30.568 31.823 0.245 0.000 0.646 158 V HN 0.342 nan 8.190 nan 0.000 0.447 159 A N -0.603 122.294 122.820 0.127 0.000 1.908 159 A HA -0.295 4.025 4.320 -0.000 0.000 0.218 159 A C 2.306 179.941 177.584 0.084 0.000 1.181 159 A CA 2.101 54.189 52.037 0.086 0.000 0.627 159 A CB -0.538 18.495 19.000 0.055 0.000 0.818 159 A HN 0.646 nan 8.150 nan 0.000 0.445 160 E N -0.617 119.649 120.200 0.112 0.000 2.077 160 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 160 E C 1.933 178.582 176.600 0.082 0.000 0.989 160 E CA 1.360 57.819 56.400 0.098 0.000 0.800 160 E CB -0.186 29.594 29.700 0.132 0.000 0.746 160 E HN 0.474 nan 8.360 nan 0.000 0.452 161 L N 1.385 122.672 121.223 0.108 0.000 2.005 161 L HA -0.128 4.211 4.340 -0.000 0.000 0.207 161 L C 1.701 178.605 176.870 0.058 0.000 1.072 161 L CA 1.815 56.710 54.840 0.090 0.000 0.744 161 L CB -0.090 42.054 42.059 0.141 0.000 0.895 161 L HN -0.065 nan 8.230 nan 0.000 0.433 162 K N 0.162 120.595 120.400 0.055 0.000 2.437 162 K HA 0.283 4.603 4.320 -0.000 0.000 0.198 162 K C 0.746 177.342 176.600 -0.007 0.000 1.024 162 K CA 0.597 56.880 56.287 -0.008 0.000 1.148 162 K CB -0.236 32.224 32.500 -0.068 0.000 0.860 162 K HN 0.455 nan 8.250 nan 0.000 0.515 163 G N 3.162 111.971 108.800 0.015 0.000 2.372 163 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.297 163 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.297 163 G C -0.327 174.576 174.900 0.006 0.000 1.005 163 G CA 0.391 45.497 45.100 0.010 0.000 1.173 163 G HN 0.130 nan 8.290 nan 0.000 0.511 164 K N -0.122 120.288 120.400 0.016 0.000 2.281 164 K HA 0.369 4.689 4.320 -0.000 0.000 0.242 164 K C 0.615 177.225 176.600 0.017 0.000 0.971 164 K CA -0.853 55.442 56.287 0.012 0.000 0.834 164 K CB 1.251 33.762 32.500 0.018 0.000 1.181 164 K HN 0.483 nan 8.250 nan 0.000 0.435 165 Q N 2.014 121.821 119.800 0.012 0.000 2.244 165 Q HA 0.025 4.365 4.340 -0.000 0.000 0.278 165 Q C -1.610 174.399 176.000 0.014 0.000 1.093 165 Q CA -1.397 54.413 55.803 0.012 0.000 0.916 165 Q CB 0.189 28.932 28.738 0.007 0.000 1.159 165 Q HN 0.181 nan 8.270 nan 0.000 0.384 166 P HA -0.170 nan 4.420 nan 0.000 0.215 166 P C 1.112 178.415 177.300 0.004 0.000 1.153 166 P CA 1.298 64.404 63.100 0.011 0.000 0.853 166 P CB 0.135 31.840 31.700 0.008 0.000 0.788 167 G N -0.493 108.309 108.800 0.003 0.000 2.679 167 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.212 167 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.212 167 G C 1.230 176.133 174.900 0.005 0.000 1.137 167 G CA 0.273 45.373 45.100 0.001 0.000 0.787 167 G HN 0.208 nan 8.290 nan 0.000 0.534 168 E N -0.139 120.066 120.200 0.009 0.000 2.476 168 E HA 0.127 4.477 4.350 -0.000 0.000 0.199 168 E C 0.315 176.926 176.600 0.018 0.000 1.021 168 E CA -0.026 56.381 56.400 0.011 0.000 0.907 168 E CB 0.925 30.631 29.700 0.010 0.000 0.974 168 E HN 0.191 nan 8.360 nan 0.000 0.489 169 V N 2.012 121.939 119.914 0.020 0.000 2.432 169 V HA 0.243 4.363 4.120 -0.000 0.000 0.275 169 V C -0.106 176.004 176.094 0.026 0.000 1.043 169 V CA -0.474 61.846 62.300 0.033 0.000 0.925 169 V CB 1.522 33.373 31.823 0.046 0.000 0.985 169 V HN -0.035 nan 8.190 nan 0.000 0.466 170 E N 4.060 124.280 120.200 0.034 0.000 2.325 170 E HA 0.442 4.791 4.350 -0.000 0.000 0.248 170 E C -1.288 175.334 176.600 0.037 0.000 0.912 170 E CA -0.339 56.078 56.400 0.028 0.000 0.782 170 E CB 1.654 31.370 29.700 0.026 0.000 1.264 170 E HN 0.405 nan 8.360 nan 0.000 0.417 171 V N 6.623 126.554 119.914 0.027 0.000 2.406 171 V HA 0.412 4.531 4.120 -0.000 0.000 0.272 171 V C -2.011 174.096 176.094 0.022 0.000 1.043 171 V CA -1.878 60.438 62.300 0.026 0.000 0.915 171 V CB 1.110 32.935 31.823 0.003 0.000 0.988 171 V HN 0.670 nan 8.190 nan 0.000 0.466 172 P HA 0.227 nan 4.420 nan 0.000 0.271 172 P C -0.866 176.449 177.300 0.025 0.000 1.216 172 P CA 0.020 63.142 63.100 0.037 0.000 0.771 172 P CB 0.700 32.430 31.700 0.051 0.000 0.864 173 V N 4.751 124.679 119.914 0.023 0.000 2.525 173 V HA 0.477 4.596 4.120 -0.000 0.000 0.299 173 V C 0.362 176.451 176.094 -0.007 0.000 1.034 173 V CA -0.561 61.743 62.300 0.006 0.000 0.863 173 V CB 1.355 33.179 31.823 0.002 0.000 0.999 173 V HN 0.449 nan 8.190 nan 0.000 0.423 174 I N 1.696 122.245 120.570 -0.034 0.000 3.023 174 I HA 1.085 5.255 4.170 -0.000 0.000 0.312 174 I C 0.710 176.648 176.117 -0.297 0.000 1.056 174 I CA 0.033 61.263 61.300 -0.117 0.000 1.033 174 I CB 2.169 40.177 38.000 0.014 0.000 1.233 174 I HN 0.896 nan 8.210 nan 0.000 0.462 175 G N 1.658 109.974 108.800 -0.806 0.000 2.936 175 G HA2 0.110 4.069 3.960 -0.000 0.000 0.237 175 G HA3 0.110 4.069 3.960 -0.000 0.000 0.237 175 G C 0.015 174.670 174.900 -0.408 0.000 1.403 175 G CA -0.186 44.374 45.100 -0.899 0.000 1.011 175 G HN 1.388 nan 8.290 nan 0.000 0.568 176 G N -2.217 106.480 108.800 -0.170 0.000 2.938 176 G HA2 0.550 4.509 3.960 -0.000 0.000 0.258 176 G HA3 0.550 4.509 3.960 -0.000 0.000 0.258 176 G C -0.037 174.797 174.900 -0.110 0.000 1.356 176 G CA 0.790 45.799 45.100 -0.152 0.000 1.052 176 G HN 1.214 nan 8.290 nan 0.000 0.550 177 H N -1.180 117.715 119.070 -0.293 0.000 2.785 177 H HA 0.412 4.968 4.556 -0.001 0.000 0.268 177 H C 0.222 175.456 175.328 -0.156 0.000 1.153 177 H CA -0.021 55.893 56.048 -0.223 0.000 1.111 177 H CB 0.113 29.707 29.762 -0.280 0.000 1.633 177 H HN 0.475 nan 8.280 nan 0.000 0.576 178 S N -1.102 114.502 115.700 -0.160 0.000 2.575 178 S HA 0.623 5.092 4.470 -0.000 0.000 0.278 178 S C 0.741 175.282 174.600 -0.098 0.000 1.139 178 S CA -0.256 57.848 58.200 -0.159 0.000 0.954 178 S CB 2.067 65.184 63.200 -0.138 0.000 1.054 178 S HN 0.596 nan 8.310 nan 0.000 0.483 179 G N 1.990 110.737 108.800 -0.087 0.000 2.611 179 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.301 179 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.301 179 G C 0.992 175.870 174.900 -0.037 0.000 1.233 179 G CA 1.501 46.568 45.100 -0.054 0.000 0.993 179 G HN 2.117 nan 8.290 nan 0.000 0.553 180 V N -0.737 119.161 119.914 -0.027 0.000 2.913 180 V HA 0.078 4.198 4.120 -0.000 0.000 0.260 180 V C 2.912 178.998 176.094 -0.014 0.000 1.098 180 V CA 3.109 65.399 62.300 -0.017 0.000 1.121 180 V CB -1.260 30.552 31.823 -0.018 0.000 0.714 180 V HN 1.759 nan 8.190 nan 0.000 0.487 181 T N -1.160 113.381 114.554 -0.021 0.000 3.072 181 T HA 0.161 4.510 4.350 -0.000 0.000 0.266 181 T C 0.734 175.408 174.700 -0.044 0.000 1.127 181 T CA 0.445 62.533 62.100 -0.020 0.000 1.107 181 T CB -0.869 67.989 68.868 -0.018 0.000 0.910 181 T HN 0.528 nan 8.240 nan 0.000 0.513 182 I N 2.300 122.847 120.570 -0.039 0.000 2.363 182 I HA 0.322 4.492 4.170 -0.000 0.000 0.292 182 I C -0.533 175.578 176.117 -0.010 0.000 1.075 182 I CA -0.708 60.572 61.300 -0.033 0.000 1.333 182 I CB 0.884 38.867 38.000 -0.029 0.000 1.415 182 I HN 0.125 nan 8.210 nan 0.000 0.502 183 L N 10.853 132.064 121.223 -0.020 0.000 2.337 183 L HA 0.553 4.893 4.340 -0.000 0.000 0.269 183 L C -2.483 174.395 176.870 0.013 0.000 1.018 183 L CA -2.218 52.630 54.840 0.013 0.000 0.876 183 L CB 1.019 43.089 42.059 0.018 0.000 1.236 183 L HN 0.240 nan 8.230 nan 0.000 0.436 184 P HA 0.145 nan 4.420 nan 0.000 0.282 184 P C -0.513 176.777 177.300 -0.016 0.000 1.274 184 P CA -0.164 62.930 63.100 -0.009 0.000 0.770 184 P CB 0.755 32.435 31.700 -0.033 0.000 0.867 185 L N 5.031 126.254 121.223 0.000 0.000 2.382 185 L HA 0.136 4.475 4.340 -0.000 0.000 0.259 185 L C 1.852 178.710 176.870 -0.021 0.000 1.291 185 L CA -0.286 54.560 54.840 0.010 0.000 1.176 185 L CB -0.554 41.530 42.059 0.042 0.000 1.373 185 L HN 0.329 nan 8.230 nan 0.000 0.426 186 L N 0.681 121.835 121.223 -0.115 0.000 2.191 186 L HA -0.185 4.154 4.340 -0.000 0.000 0.212 186 L C 2.668 179.548 176.870 0.016 0.000 1.103 186 L CA 1.332 56.025 54.840 -0.245 0.000 0.769 186 L CB -0.352 41.275 42.059 -0.719 0.000 0.908 186 L HN 0.759 nan 8.230 nan 0.000 0.438 187 S N -0.724 114.999 115.700 0.038 0.000 2.474 187 S HA -0.180 4.289 4.470 -0.000 0.000 0.235 187 S C 1.601 176.268 174.600 0.112 0.000 0.997 187 S CA 0.713 58.976 58.200 0.105 0.000 0.949 187 S CB -0.163 63.084 63.200 0.079 0.000 0.766 187 S HN 0.572 nan 8.310 nan 0.000 0.517 188 Q N 0.606 120.464 119.800 0.097 0.000 2.219 188 Q HA 0.304 4.643 4.340 -0.000 0.000 0.209 188 Q C -0.655 175.402 176.000 0.096 0.000 0.854 188 Q CA -0.196 55.658 55.803 0.086 0.000 0.960 188 Q CB 0.881 29.661 28.738 0.069 0.000 1.116 188 Q HN 0.387 nan 8.270 nan 0.000 0.500 189 V N 3.890 123.889 119.914 0.141 0.000 2.439 189 V HA 0.123 4.242 4.120 -0.000 0.000 0.271 189 V C -2.121 174.036 176.094 0.104 0.000 1.040 189 V CA -1.474 60.913 62.300 0.145 0.000 1.002 189 V CB 0.009 31.980 31.823 0.246 0.000 1.000 189 V HN 0.070 nan 8.190 nan 0.000 0.477 190 P HA 0.208 nan 4.420 nan 0.000 0.263 190 P C 0.992 178.302 177.300 0.017 0.000 1.195 190 P CA 1.092 64.215 63.100 0.038 0.000 0.762 190 P CB 0.575 32.294 31.700 0.031 0.000 0.799 191 G N 1.473 110.273 108.800 -0.000 0.000 2.148 191 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.254 191 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.254 191 G C -0.103 174.756 174.900 -0.068 0.000 0.981 191 G CA 0.106 45.190 45.100 -0.026 0.000 0.670 191 G HN 0.712 nan 8.290 nan 0.000 0.528 192 V N 0.033 119.890 119.914 -0.095 0.000 2.638 192 V HA 0.833 4.953 4.120 -0.000 0.000 0.306 192 V C -0.172 175.728 176.094 -0.325 0.000 1.052 192 V CA 0.176 62.323 62.300 -0.254 0.000 0.885 192 V CB 2.174 33.812 31.823 -0.309 0.000 0.999 192 V HN 0.498 nan 8.190 nan 0.000 0.424 193 S N 6.040 121.498 115.700 -0.404 0.000 2.537 193 S HA 0.823 5.293 4.470 -0.000 0.000 0.301 193 S C -1.119 173.144 174.600 -0.562 0.000 1.092 193 S CA -0.277 57.741 58.200 -0.303 0.000 1.048 193 S CB 1.491 64.617 63.200 -0.123 0.000 1.053 193 S HN 0.588 nan 8.310 nan 0.000 0.501 194 F N 0.942 120.875 119.950 -0.029 0.000 2.532 194 F HA 0.443 4.970 4.527 -0.001 0.000 0.321 194 F C 1.128 176.900 175.800 -0.047 0.000 1.089 194 F CA -0.973 57.002 58.000 -0.043 0.000 0.926 194 F CB 1.409 40.369 39.000 -0.066 0.000 1.168 194 F HN 0.560 nan 8.300 nan 0.000 0.459 195 T N -2.076 112.549 114.554 0.117 0.000 2.748 195 T HA 0.139 4.489 4.350 -0.000 0.000 0.304 195 T C 0.862 175.583 174.700 0.035 0.000 1.041 195 T CA -0.433 61.703 62.100 0.060 0.000 1.033 195 T CB 0.767 69.655 68.868 0.034 0.000 0.995 195 T HN 0.748 nan 8.240 nan 0.000 0.536 196 E N -0.123 120.084 120.200 0.013 0.000 2.204 196 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 196 E C 2.148 178.722 176.600 -0.043 0.000 0.989 196 E CA 0.773 57.161 56.400 -0.019 0.000 0.824 196 E CB -0.069 29.654 29.700 0.038 0.000 0.756 196 E HN 0.685 nan 8.360 nan 0.000 0.477 197 Q N 1.172 120.966 119.800 -0.009 0.000 2.137 197 Q HA -0.118 4.222 4.340 -0.000 0.000 0.198 197 Q C 1.513 177.496 176.000 -0.028 0.000 0.960 197 Q CA 1.394 57.193 55.803 -0.007 0.000 0.847 197 Q CB 0.188 28.932 28.738 0.009 0.000 0.915 197 Q HN 0.260 nan 8.270 nan 0.000 0.448 198 E N -0.883 119.312 120.200 -0.008 0.000 2.072 198 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 198 E C 1.955 178.499 176.600 -0.094 0.000 0.985 198 E CA 1.244 57.653 56.400 0.015 0.000 0.801 198 E CB 0.062 29.845 29.700 0.138 0.000 0.750 198 E HN 0.167 nan 8.360 nan 0.000 0.452 199 V N 1.490 121.286 119.914 -0.197 0.000 2.343 199 V HA -0.303 3.817 4.120 -0.000 0.000 0.247 199 V C 2.330 178.110 176.094 -0.523 0.000 1.051 199 V CA 1.921 63.934 62.300 -0.478 0.000 1.036 199 V CB -0.708 30.724 31.823 -0.653 0.000 0.654 199 V HN 0.323 nan 8.190 nan 0.000 0.451 200 A N 0.031 122.638 122.820 -0.354 0.000 1.865 200 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 200 A C 2.009 179.567 177.584 -0.043 0.000 1.191 200 A CA 2.158 54.136 52.037 -0.099 0.000 0.623 200 A CB -0.669 18.359 19.000 0.046 0.000 0.826 200 A HN 0.562 nan 8.150 nan 0.000 0.444 201 D N -0.158 120.206 120.400 -0.060 0.000 2.144 201 D HA -0.067 4.573 4.640 -0.000 0.000 0.200 201 D C 1.990 178.250 176.300 -0.067 0.000 0.978 201 D CA 0.783 54.755 54.000 -0.047 0.000 0.833 201 D CB -0.362 40.413 40.800 -0.041 0.000 0.961 201 D HN 0.415 nan 8.370 nan 0.000 0.470 202 L N 0.714 121.882 121.223 -0.092 0.000 2.046 202 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 202 L C 2.460 179.298 176.870 -0.054 0.000 1.077 202 L CA 1.153 55.942 54.840 -0.084 0.000 0.747 202 L CB -0.442 41.528 42.059 -0.148 0.000 0.896 202 L HN 0.049 nan 8.230 nan 0.000 0.432 203 T N -0.920 113.589 114.554 -0.075 0.000 2.674 203 T HA -0.231 4.118 4.350 -0.000 0.000 0.265 203 T C 1.881 176.605 174.700 0.040 0.000 1.039 203 T CA 1.401 63.504 62.100 0.005 0.000 1.150 203 T CB -0.097 68.823 68.868 0.087 0.000 0.864 203 T HN 0.051 nan 8.240 nan 0.000 0.427 204 K N 1.310 121.731 120.400 0.034 0.000 2.020 204 K HA -0.106 4.213 4.320 -0.000 0.000 0.212 204 K C 2.354 178.948 176.600 -0.010 0.000 1.050 204 K CA 1.548 57.845 56.287 0.016 0.000 0.929 204 K CB -0.256 32.248 32.500 0.007 0.000 0.714 204 K HN 0.226 nan 8.250 nan 0.000 0.443 205 R N 0.103 120.578 120.500 -0.042 0.000 2.073 205 R HA -0.071 4.269 4.340 -0.000 0.000 0.234 205 R C 2.277 178.586 176.300 0.015 0.000 1.134 205 R CA 1.838 57.880 56.100 -0.097 0.000 0.952 205 R CB -0.374 29.772 30.300 -0.257 0.000 0.850 205 R HN 0.229 nan 8.270 nan 0.000 0.433 206 I N 1.002 121.645 120.570 0.122 0.000 2.163 206 I HA -0.326 3.843 4.170 -0.000 0.000 0.243 206 I C 2.419 178.594 176.117 0.096 0.000 1.085 206 I CA 1.612 63.038 61.300 0.210 0.000 1.347 206 I CB -0.353 37.738 38.000 0.151 0.000 1.044 206 I HN 0.354 nan 8.210 nan 0.000 0.408 207 Q N 0.326 120.152 119.800 0.044 0.000 2.226 207 Q HA -0.129 4.211 4.340 -0.000 0.000 0.204 207 Q C 1.051 177.045 176.000 -0.009 0.000 0.975 207 Q CA 1.002 56.809 55.803 0.006 0.000 0.866 207 Q CB -0.071 28.671 28.738 0.006 0.000 0.915 207 Q HN 0.557 nan 8.270 nan 0.000 0.440 208 N N -0.918 117.783 118.700 0.002 0.000 2.204 208 N HA 0.187 4.927 4.740 -0.000 0.000 0.219 208 N C 0.724 176.236 175.510 0.003 0.000 1.151 208 N CA 0.339 53.382 53.050 -0.012 0.000 0.867 208 N CB 0.820 39.293 38.487 -0.023 0.000 1.043 208 N HN 0.108 nan 8.380 nan 0.000 0.516 209 A N 0.908 123.758 122.820 0.051 0.000 1.940 209 A HA -0.071 4.249 4.320 -0.000 0.000 0.219 209 A C 2.262 179.883 177.584 0.062 0.000 1.176 209 A CA 2.045 54.149 52.037 0.113 0.000 0.631 209 A CB -0.945 18.226 19.000 0.283 0.000 0.814 209 A HN 0.318 nan 8.150 nan 0.000 0.446 210 G N -1.361 107.448 108.800 0.016 0.000 2.422 210 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.218 210 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.218 210 G C 1.534 176.429 174.900 -0.008 0.000 1.146 210 G CA 1.560 46.657 45.100 -0.006 0.000 0.769 210 G HN 0.429 nan 8.290 nan 0.000 0.547 211 T N 0.349 114.895 114.554 -0.013 0.000 2.759 211 T HA -0.115 4.235 4.350 -0.000 0.000 0.269 211 T C 2.089 176.783 174.700 -0.010 0.000 1.042 211 T CA 1.476 63.567 62.100 -0.015 0.000 1.140 211 T CB -0.157 68.699 68.868 -0.021 0.000 0.864 211 T HN 0.566 nan 8.240 nan 0.000 0.455 212 E N 0.339 120.536 120.200 -0.005 0.000 2.204 212 E HA -0.122 4.228 4.350 -0.000 0.000 0.195 212 E C 1.964 178.568 176.600 0.007 0.000 0.990 212 E CA 0.888 57.285 56.400 -0.004 0.000 0.821 212 E CB 0.045 29.742 29.700 -0.005 0.000 0.750 212 E HN 0.316 nan 8.360 nan 0.000 0.477 213 V N -0.043 119.879 119.914 0.014 0.000 2.426 213 V HA -0.145 3.975 4.120 -0.000 0.000 0.242 213 V C 2.345 178.442 176.094 0.004 0.000 1.036 213 V CA 0.872 63.181 62.300 0.015 0.000 1.044 213 V CB 0.162 31.997 31.823 0.019 0.000 0.688 213 V HN 0.153 nan 8.190 nan 0.000 0.462 214 V N 0.373 120.287 119.914 -0.001 0.000 2.282 214 V HA -0.321 3.798 4.120 -0.000 0.000 0.249 214 V C 2.423 178.514 176.094 -0.005 0.000 1.057 214 V CA 2.352 64.649 62.300 -0.005 0.000 1.032 214 V CB -0.675 31.143 31.823 -0.009 0.000 0.645 214 V HN 0.623 nan 8.190 nan 0.000 0.447 215 E N 0.113 120.310 120.200 -0.006 0.000 2.072 215 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 215 E C 2.301 178.898 176.600 -0.005 0.000 0.985 215 E CA 1.206 57.602 56.400 -0.007 0.000 0.801 215 E CB -0.353 29.340 29.700 -0.011 0.000 0.750 215 E HN 0.594 nan 8.360 nan 0.000 0.452 216 A N 1.266 124.084 122.820 -0.003 0.000 2.015 216 A HA -0.160 4.159 4.320 -0.000 0.000 0.219 216 A C 1.878 179.462 177.584 0.000 0.000 1.163 216 A CA 1.156 53.193 52.037 -0.000 0.000 0.646 216 A CB -0.156 18.846 19.000 0.004 0.000 0.806 216 A HN 0.007 nan 8.150 nan 0.000 0.448 217 K N -1.226 119.174 120.400 0.000 0.000 2.426 217 K HA 0.328 4.648 4.320 -0.000 0.000 0.193 217 K C 0.546 177.145 176.600 -0.002 0.000 1.028 217 K CA 0.495 56.782 56.287 -0.000 0.000 1.047 217 K CB -0.120 32.380 32.500 -0.000 0.000 0.821 217 K HN 0.589 nan 8.250 nan 0.000 0.513 218 A N 0.722 123.541 122.820 -0.003 0.000 2.416 218 A HA -0.167 4.152 4.320 -0.000 0.000 0.293 218 A C 0.988 178.569 177.584 -0.004 0.000 1.452 218 A CA 0.868 52.903 52.037 -0.004 0.000 0.738 218 A CB -2.309 16.689 19.000 -0.003 0.000 1.123 218 A HN 0.665 nan 8.150 nan 0.000 0.389 219 G N -1.591 107.206 108.800 -0.004 0.000 2.234 219 G HA2 -0.047 3.912 3.960 -0.000 0.000 0.260 219 G HA3 -0.047 3.912 3.960 -0.000 0.000 0.260 219 G C 1.840 176.737 174.900 -0.004 0.000 0.987 219 G CA 1.249 46.347 45.100 -0.004 0.000 0.625 219 G HN 2.350 nan 8.290 nan 0.000 0.532 220 G N 0.028 108.826 108.800 -0.004 0.000 2.920 220 G HA2 0.561 4.520 3.960 -0.000 0.000 0.208 220 G HA3 0.561 4.520 3.960 -0.000 0.000 0.208 220 G C 1.276 176.173 174.900 -0.005 0.000 1.159 220 G CA 1.577 46.674 45.100 -0.004 0.000 0.784 220 G HN 2.110 nan 8.290 nan 0.000 0.535 221 G N -0.694 108.104 108.800 -0.005 0.000 2.352 221 G HA2 0.264 4.224 3.960 -0.000 0.000 0.324 221 G HA3 0.264 4.224 3.960 -0.000 0.000 0.324 221 G C 0.109 175.006 174.900 -0.005 0.000 1.249 221 G CA 0.079 45.176 45.100 -0.006 0.000 1.053 221 G HN 1.155 nan 8.290 nan 0.000 0.492 222 S N -0.400 115.296 115.700 -0.006 0.000 2.677 222 S HA 0.850 5.320 4.470 -0.000 0.000 0.290 222 S C 0.853 175.452 174.600 -0.002 0.000 1.124 222 S CA 0.570 58.766 58.200 -0.006 0.000 1.017 222 S CB 1.053 64.246 63.200 -0.012 0.000 1.215 222 S HN 2.455 nan 8.310 nan 0.000 0.524 223 A N 0.874 123.693 122.820 -0.001 0.000 2.548 223 A HA 0.440 4.760 4.320 -0.000 0.000 0.247 223 A C 1.153 178.739 177.584 0.002 0.000 1.067 223 A CA 0.394 52.433 52.037 0.003 0.000 0.757 223 A CB -0.809 18.193 19.000 0.004 0.000 0.996 223 A HN 1.111 nan 8.150 nan 0.000 0.504 224 T N 0.264 114.820 114.554 0.003 0.000 3.232 224 T HA 0.120 4.470 4.350 -0.000 0.000 0.259 224 T C 1.604 176.307 174.700 0.004 0.000 0.987 224 T CA 0.580 62.681 62.100 0.002 0.000 1.096 224 T CB -0.583 68.284 68.868 -0.001 0.000 1.131 224 T HN 0.303 nan 8.240 nan 0.000 0.445 225 L N 2.547 123.772 121.223 0.003 0.000 2.005 225 L HA 0.021 4.361 4.340 -0.000 0.000 0.207 225 L C 3.201 180.073 176.870 0.003 0.000 1.072 225 L CA 1.750 56.592 54.840 0.003 0.000 0.744 225 L CB -0.901 41.160 42.059 0.003 0.000 0.895 225 L HN 0.484 nan 8.230 nan 0.000 0.433 226 S N -0.333 115.369 115.700 0.003 0.000 2.399 226 S HA -0.234 4.235 4.470 -0.000 0.000 0.231 226 S C 1.958 176.559 174.600 0.002 0.000 1.022 226 S CA 1.278 59.477 58.200 -0.002 0.000 0.983 226 S CB -0.437 62.759 63.200 -0.006 0.000 0.803 226 S HN 0.283 nan 8.310 nan 0.000 0.480 227 M N 2.991 122.596 119.600 0.007 0.000 2.132 227 M HA 0.185 4.665 4.480 -0.000 0.000 0.263 227 M C 2.076 178.384 176.300 0.013 0.000 1.065 227 M CA 1.545 56.853 55.300 0.013 0.000 1.122 227 M CB -1.385 31.225 32.600 0.017 0.000 1.365 227 M HN 0.354 nan 8.290 nan 0.000 0.411 228 G N -0.770 108.037 108.800 0.011 0.000 2.446 228 G HA2 -0.315 3.644 3.960 -0.000 0.000 0.217 228 G HA3 -0.315 3.644 3.960 -0.000 0.000 0.217 228 G C 1.397 176.306 174.900 0.015 0.000 1.168 228 G CA 1.200 46.308 45.100 0.013 0.000 0.771 228 G HN 0.528 nan 8.290 nan 0.000 0.551 229 Q N 0.757 120.563 119.800 0.010 0.000 2.014 229 Q HA -0.033 4.307 4.340 -0.000 0.000 0.207 229 Q C 2.775 178.785 176.000 0.016 0.000 0.993 229 Q CA 2.421 58.230 55.803 0.009 0.000 0.850 229 Q CB -0.809 27.930 28.738 0.001 0.000 0.916 229 Q HN 0.383 nan 8.270 nan 0.000 0.417 230 A N 0.112 122.941 122.820 0.014 0.000 1.917 230 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 230 A C 2.270 179.883 177.584 0.049 0.000 1.182 230 A CA 2.220 54.271 52.037 0.022 0.000 0.633 230 A CB -1.240 17.765 19.000 0.009 0.000 0.819 230 A HN 0.557 nan 8.150 nan 0.000 0.448 231 A N -0.509 122.336 122.820 0.042 0.000 1.968 231 A HA 0.266 4.585 4.320 -0.000 0.000 0.217 231 A C 2.462 180.104 177.584 0.096 0.000 1.169 231 A CA 1.774 53.852 52.037 0.069 0.000 0.638 231 A CB -0.859 18.166 19.000 0.041 0.000 0.812 231 A HN 1.006 nan 8.150 nan 0.000 0.446 232 A N 0.101 122.955 122.820 0.055 0.000 1.877 232 A HA -0.159 4.160 4.320 -0.000 0.000 0.216 232 A C 2.236 179.838 177.584 0.031 0.000 1.186 232 A CA 1.724 53.783 52.037 0.037 0.000 0.620 232 A CB -0.539 18.473 19.000 0.020 0.000 0.822 232 A HN 0.567 nan 8.150 nan 0.000 0.443 233 R N -1.650 118.874 120.500 0.040 0.000 2.096 233 R HA -0.200 4.140 4.340 -0.000 0.000 0.240 233 R C 1.979 178.292 176.300 0.022 0.000 1.139 233 R CA 2.137 58.253 56.100 0.027 0.000 0.952 233 R CB -0.532 29.790 30.300 0.036 0.000 0.854 233 R HN 0.468 nan 8.270 nan 0.000 0.436 234 F N 0.798 120.710 119.950 -0.064 0.000 2.146 234 F HA 0.022 4.549 4.527 -0.001 0.000 0.298 234 F C 2.090 177.822 175.800 -0.114 0.000 1.096 234 F CA 1.879 59.821 58.000 -0.097 0.000 1.275 234 F CB -0.742 38.196 39.000 -0.103 0.000 1.008 234 F HN 0.156 nan 8.300 nan 0.000 0.480 235 G N 0.641 109.437 108.800 -0.007 0.000 2.440 235 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 235 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 235 G C 1.720 176.520 174.900 -0.166 0.000 1.154 235 G CA 1.248 46.296 45.100 -0.086 0.000 0.767 235 G HN 0.429 nan 8.290 nan 0.000 0.552 236 L N 0.671 121.820 121.223 -0.122 0.000 2.093 236 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 236 L C 3.172 179.947 176.870 -0.158 0.000 1.085 236 L CA 0.989 55.763 54.840 -0.110 0.000 0.755 236 L CB -0.365 41.656 42.059 -0.064 0.000 0.904 236 L HN 0.143 nan 8.230 nan 0.000 0.435 237 S N 0.211 115.775 115.700 -0.227 0.000 2.353 237 S HA -0.163 4.306 4.470 -0.000 0.000 0.222 237 S C 2.006 176.400 174.600 -0.343 0.000 1.035 237 S CA 1.270 59.305 58.200 -0.275 0.000 1.025 237 S CB -0.363 62.637 63.200 -0.333 0.000 0.902 237 S HN 0.274 nan 8.310 nan 0.000 0.440 238 L N 1.089 121.997 121.223 -0.524 0.000 2.013 238 L HA -0.150 4.190 4.340 -0.000 0.000 0.212 238 L C 2.357 179.089 176.870 -0.230 0.000 1.073 238 L CA 1.209 55.779 54.840 -0.451 0.000 0.753 238 L CB -0.613 41.133 42.059 -0.521 0.000 0.890 238 L HN 0.223 nan 8.230 nan 0.000 0.432 239 V N -0.494 119.312 119.914 -0.180 0.000 2.358 239 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 239 V C 2.570 178.613 176.094 -0.086 0.000 1.047 239 V CA 1.580 63.818 62.300 -0.103 0.000 1.035 239 V CB -0.647 31.131 31.823 -0.075 0.000 0.658 239 V HN 0.420 nan 8.190 nan 0.000 0.452 240 R N 0.325 120.766 120.500 -0.098 0.000 2.083 240 R HA -0.166 4.173 4.340 -0.000 0.000 0.237 240 R C 2.455 178.715 176.300 -0.068 0.000 1.137 240 R CA 1.665 57.720 56.100 -0.075 0.000 0.951 240 R CB -0.696 29.559 30.300 -0.076 0.000 0.851 240 R HN 0.531 nan 8.270 nan 0.000 0.434 241 A N 1.209 123.975 122.820 -0.089 0.000 1.930 241 A HA -0.096 4.223 4.320 -0.000 0.000 0.217 241 A C 2.211 179.767 177.584 -0.045 0.000 1.175 241 A CA 1.060 53.057 52.037 -0.066 0.000 0.627 241 A CB -0.474 18.476 19.000 -0.083 0.000 0.815 241 A HN 0.179 nan 8.150 nan 0.000 0.443 242 L N -0.940 120.251 121.223 -0.053 0.000 2.141 242 L HA -0.204 4.135 4.340 -0.000 0.000 0.209 242 L C 2.562 179.419 176.870 -0.022 0.000 1.094 242 L CA 1.195 56.017 54.840 -0.029 0.000 0.763 242 L CB -0.408 41.634 42.059 -0.029 0.000 0.908 242 L HN 0.484 nan 8.230 nan 0.000 0.437 243 Q N -0.421 119.362 119.800 -0.028 0.000 2.472 243 Q HA 0.037 4.377 4.340 -0.000 0.000 0.208 243 Q C 1.289 177.279 176.000 -0.017 0.000 0.958 243 Q CA 0.622 56.412 55.803 -0.020 0.000 0.932 243 Q CB 0.383 29.108 28.738 -0.022 0.000 1.007 243 Q HN 0.607 nan 8.270 nan 0.000 0.508 244 G N 1.616 110.405 108.800 -0.018 0.000 2.148 244 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.203 244 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.203 244 G C -0.207 174.685 174.900 -0.015 0.000 0.993 244 G CA -0.001 45.091 45.100 -0.013 0.000 0.661 244 G HN 0.364 nan 8.290 nan 0.000 0.518 245 E N 0.737 120.925 120.200 -0.021 0.000 2.384 245 E HA 0.395 4.745 4.350 -0.000 0.000 0.266 245 E C 0.306 176.894 176.600 -0.019 0.000 1.012 245 E CA -0.161 56.226 56.400 -0.021 0.000 0.901 245 E CB 0.388 30.071 29.700 -0.029 0.000 0.967 245 E HN 0.242 nan 8.360 nan 0.000 0.435 246 Q N 2.155 121.948 119.800 -0.013 0.000 2.222 246 Q HA 0.328 4.667 4.340 -0.000 0.000 0.252 246 Q C 0.405 176.400 176.000 -0.008 0.000 0.926 246 Q CA 0.303 56.101 55.803 -0.008 0.000 0.899 246 Q CB 1.737 30.473 28.738 -0.004 0.000 1.250 246 Q HN 0.941 nan 8.270 nan 0.000 0.441 247 G N 0.823 109.621 108.800 -0.004 0.000 2.160 247 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.244 247 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.244 247 G C -0.156 174.741 174.900 -0.005 0.000 1.022 247 G CA 0.113 45.213 45.100 -0.000 0.000 0.741 247 G HN 0.363 nan 8.290 nan 0.000 0.508 248 V N 0.563 120.469 119.914 -0.014 0.000 2.385 248 V HA 0.534 4.654 4.120 -0.000 0.000 0.269 248 V C 0.627 176.711 176.094 -0.016 0.000 1.043 248 V CA -0.582 61.700 62.300 -0.029 0.000 0.906 248 V CB 1.532 33.319 31.823 -0.060 0.000 0.995 248 V HN 0.256 nan 8.190 nan 0.000 0.467 249 V N 4.447 124.359 119.914 -0.004 0.000 2.555 249 V HA 0.679 4.798 4.120 -0.000 0.000 0.302 249 V C -0.459 175.654 176.094 0.031 0.000 1.038 249 V CA -0.533 61.781 62.300 0.024 0.000 0.887 249 V CB 2.072 33.917 31.823 0.036 0.000 0.991 249 V HN 0.916 nan 8.190 nan 0.000 0.434 250 E N 1.978 122.221 120.200 0.071 0.000 2.291 250 E HA 0.457 4.807 4.350 -0.000 0.000 0.276 250 E C -1.228 175.480 176.600 0.180 0.000 0.896 250 E CA -0.367 56.107 56.400 0.123 0.000 0.774 250 E CB 1.590 31.362 29.700 0.119 0.000 1.227 250 E HN 0.740 nan 8.360 nan 0.000 0.413 251 C N 3.219 122.608 119.300 0.149 0.000 2.648 251 C HA 0.805 5.265 4.460 -0.000 0.000 0.415 251 C C 0.356 175.437 174.990 0.151 0.000 1.366 251 C CA -0.031 59.070 59.018 0.138 0.000 1.756 251 C CB -1.234 26.554 27.740 0.081 0.000 2.549 251 C HN 0.649 nan 8.230 nan 0.000 0.597 252 A N 2.789 125.719 122.820 0.183 0.000 2.594 252 A HA 0.596 4.916 4.320 -0.000 0.000 0.295 252 A C -1.400 176.312 177.584 0.213 0.000 1.071 252 A CA -0.517 51.615 52.037 0.158 0.000 0.685 252 A CB 0.609 19.803 19.000 0.323 0.000 1.285 252 A HN 0.769 nan 8.150 nan 0.000 0.405 253 Y N 2.451 122.763 120.300 0.019 0.000 2.486 253 Y HA 0.468 5.018 4.550 -0.000 0.000 0.348 253 Y C 0.106 176.094 175.900 0.147 0.000 1.000 253 Y CA 0.398 58.528 58.100 0.050 0.000 1.253 253 Y CB 0.575 39.020 38.460 -0.025 0.000 1.140 253 Y HN 0.948 nan 8.280 nan 0.000 0.526 254 V N 2.428 122.319 119.914 -0.039 0.000 3.160 254 V HA 0.502 4.622 4.120 -0.000 0.000 0.310 254 V C -0.725 175.340 176.094 -0.047 0.000 1.181 254 V CA -1.425 60.873 62.300 -0.004 0.000 1.047 254 V CB 1.914 33.721 31.823 -0.027 0.000 1.068 254 V HN 0.671 nan 8.190 nan 0.000 0.441 255 E N 1.055 121.206 120.200 -0.081 0.000 2.003 255 E HA 0.533 4.883 4.350 -0.000 0.000 0.279 255 E C 0.444 176.926 176.600 -0.197 0.000 1.132 255 E CA 0.437 56.621 56.400 -0.360 0.000 0.888 255 E CB 0.321 29.794 29.700 -0.378 0.000 1.056 255 E HN 1.037 nan 8.360 nan 0.000 0.399 256 G N 3.140 111.852 108.800 -0.147 0.000 3.075 256 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.156 256 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.156 256 G C 0.399 175.236 174.900 -0.106 0.000 1.403 256 G CA 0.231 45.282 45.100 -0.083 0.000 1.033 256 G HN 0.673 nan 8.290 nan 0.000 0.589 257 D N -1.238 119.109 120.400 -0.088 0.000 2.363 257 D HA 0.175 4.814 4.640 -0.000 0.000 0.220 257 D C 1.651 177.869 176.300 -0.136 0.000 0.994 257 D CA 0.891 54.827 54.000 -0.107 0.000 0.890 257 D CB -0.460 40.278 40.800 -0.103 0.000 0.906 257 D HN 1.094 nan 8.370 nan 0.000 0.530 258 G N 0.800 109.512 108.800 -0.145 0.000 2.179 258 G HA2 -0.441 3.519 3.960 -0.000 0.000 0.257 258 G HA3 -0.441 3.519 3.960 -0.000 0.000 0.257 258 G C 0.761 175.540 174.900 -0.202 0.000 1.010 258 G CA 0.622 45.632 45.100 -0.149 0.000 0.736 258 G HN 0.518 nan 8.290 nan 0.000 0.513 259 Q N -1.609 118.001 119.800 -0.317 0.000 2.170 259 Q HA -0.101 4.239 4.340 -0.000 0.000 0.203 259 Q C 1.847 177.452 176.000 -0.660 0.000 0.976 259 Q CA 2.050 57.529 55.803 -0.539 0.000 0.858 259 Q CB -0.034 28.239 28.738 -0.775 0.000 0.907 259 Q HN 0.795 nan 8.270 nan 0.000 0.433 260 Y N -1.806 118.323 120.300 -0.286 0.000 2.664 260 Y HA 0.506 5.056 4.550 -0.000 0.000 0.278 260 Y C 0.479 176.316 175.900 -0.105 0.000 1.130 260 Y CA 0.098 58.036 58.100 -0.269 0.000 1.260 260 Y CB 0.735 38.846 38.460 -0.582 0.000 1.369 260 Y HN 0.086 nan 8.280 nan 0.000 0.499 261 A N -0.267 122.605 122.820 0.088 0.000 2.609 261 A HA 0.549 4.869 4.320 -0.000 0.000 0.291 261 A C 0.546 178.168 177.584 0.063 0.000 1.096 261 A CA -0.547 51.578 52.037 0.147 0.000 0.684 261 A CB 1.081 20.269 19.000 0.314 0.000 1.282 261 A HN 0.134 nan 8.150 nan 0.000 0.412 262 R N -0.207 120.306 120.500 0.023 0.000 2.081 262 R HA -0.001 4.339 4.340 -0.000 0.000 0.235 262 R C -0.578 175.465 176.300 -0.430 0.000 1.131 262 R CA 1.748 57.736 56.100 -0.188 0.000 0.960 262 R CB -0.245 29.940 30.300 -0.192 0.000 0.856 262 R HN 0.545 nan 8.270 nan 0.000 0.436 263 F N -0.390 119.530 119.950 -0.050 0.000 2.443 263 F HA 0.465 4.992 4.527 -0.000 0.000 0.335 263 F C -0.637 175.040 175.800 -0.204 0.000 1.104 263 F CA -0.809 56.991 58.000 -0.333 0.000 1.013 263 F CB 1.661 40.251 39.000 -0.683 0.000 1.136 263 F HN -0.121 nan 8.300 nan 0.000 0.470 264 F N 1.396 121.190 119.950 -0.260 0.000 2.635 264 F HA 0.385 4.912 4.527 -0.000 0.000 0.314 264 F C -0.667 175.189 175.800 0.092 0.000 1.119 264 F CA -0.633 57.387 58.000 0.034 0.000 1.000 264 F CB 1.686 40.754 39.000 0.115 0.000 1.278 264 F HN 0.302 nan 8.300 nan 0.000 0.446 265 S N 4.957 120.552 115.700 -0.174 0.000 2.489 265 S HA 0.592 5.062 4.470 -0.000 0.000 0.277 265 S C -0.878 173.709 174.600 -0.022 0.000 1.230 265 S CA -0.236 57.950 58.200 -0.023 0.000 1.053 265 S CB 0.375 63.584 63.200 0.016 0.000 0.955 265 S HN 0.719 nan 8.310 nan 0.000 0.488 266 Q N 3.435 123.323 119.800 0.148 0.000 2.534 266 Q HA 0.594 4.934 4.340 -0.000 0.000 0.290 266 Q C -3.207 172.889 176.000 0.160 0.000 0.991 266 Q CA -2.564 53.358 55.803 0.198 0.000 0.783 266 Q CB 0.969 29.888 28.738 0.301 0.000 1.470 266 Q HN 0.278 nan 8.270 nan 0.000 0.406 267 P HA 0.170 nan 4.420 nan 0.000 0.268 267 P C -1.062 176.318 177.300 0.135 0.000 1.205 267 P CA 0.176 63.351 63.100 0.125 0.000 0.771 267 P CB 0.381 32.142 31.700 0.101 0.000 0.858 268 L N 2.753 124.060 121.223 0.142 0.000 2.409 268 L HA 0.422 4.762 4.340 -0.000 0.000 0.272 268 L C -0.369 176.569 176.870 0.113 0.000 0.980 268 L CA -1.175 53.755 54.840 0.150 0.000 0.826 268 L CB 1.914 44.114 42.059 0.236 0.000 1.268 268 L HN 0.207 nan 8.230 nan 0.000 0.407 269 L N 4.400 125.676 121.223 0.089 0.000 2.319 269 L HA 0.429 4.769 4.340 -0.000 0.000 0.280 269 L C -0.661 176.249 176.870 0.067 0.000 1.099 269 L CA 0.388 55.264 54.840 0.061 0.000 0.828 269 L CB 0.534 42.620 42.059 0.046 0.000 1.150 269 L HN 0.430 nan 8.230 nan 0.000 0.442 270 L N 5.388 126.633 121.223 0.037 0.000 2.343 270 L HA 0.821 5.161 4.340 -0.000 0.000 0.275 270 L C 0.677 177.555 176.870 0.013 0.000 1.056 270 L CA -0.234 54.622 54.840 0.028 0.000 0.804 270 L CB 1.384 43.409 42.059 -0.056 0.000 1.203 270 L HN 0.822 nan 8.230 nan 0.000 0.440 271 G N 0.629 109.443 108.800 0.025 0.000 2.947 271 G HA2 0.297 4.257 3.960 -0.000 0.000 0.293 271 G HA3 0.297 4.257 3.960 -0.000 0.000 0.293 271 G C -0.100 174.807 174.900 0.012 0.000 1.243 271 G CA -0.460 44.648 45.100 0.013 0.000 0.802 271 G HN 0.524 nan 8.290 nan 0.000 0.560 272 K N -0.367 120.039 120.400 0.010 0.000 2.432 272 K HA 0.041 4.361 4.320 -0.000 0.000 0.196 272 K C 0.458 177.070 176.600 0.019 0.000 1.038 272 K CA 0.863 57.155 56.287 0.008 0.000 0.986 272 K CB 0.023 32.525 32.500 0.004 0.000 0.782 272 K HN 0.335 nan 8.250 nan 0.000 0.485 273 N N -0.236 118.482 118.700 0.030 0.000 2.416 273 N HA 0.146 4.886 4.740 -0.000 0.000 0.267 273 N C -0.013 175.538 175.510 0.069 0.000 1.294 273 N CA 0.071 53.142 53.050 0.037 0.000 0.891 273 N CB 1.763 40.260 38.487 0.017 0.000 1.238 273 N HN 0.190 nan 8.380 nan 0.000 0.508 274 G N -0.072 108.796 108.800 0.114 0.000 2.603 274 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.245 274 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.245 274 G C -0.502 174.545 174.900 0.245 0.000 1.195 274 G CA -0.427 44.823 45.100 0.250 0.000 0.953 274 G HN 0.083 nan 8.290 nan 0.000 0.566 275 V N 2.150 122.212 119.914 0.247 0.000 2.485 275 V HA 0.355 4.474 4.120 -0.000 0.000 0.287 275 V C 1.489 177.633 176.094 0.083 0.000 1.022 275 V CA 1.725 64.128 62.300 0.172 0.000 1.067 275 V CB 1.213 33.090 31.823 0.091 0.000 0.967 275 V HN 0.824 nan 8.190 nan 0.000 0.479 276 E N 3.971 124.216 120.200 0.074 0.000 2.127 276 E HA 0.063 4.413 4.350 -0.000 0.000 0.191 276 E C 0.716 177.337 176.600 0.035 0.000 0.964 276 E CA 0.761 57.186 56.400 0.042 0.000 0.832 276 E CB 0.409 30.131 29.700 0.036 0.000 0.790 276 E HN 0.784 nan 8.360 nan 0.000 0.465 277 E N -0.388 119.841 120.200 0.048 0.000 2.311 277 E HA 0.291 4.641 4.350 -0.000 0.000 0.281 277 E C -1.288 175.348 176.600 0.060 0.000 0.905 277 E CA -0.657 55.768 56.400 0.042 0.000 0.778 277 E CB 1.018 30.739 29.700 0.035 0.000 1.240 277 E HN -0.054 nan 8.360 nan 0.000 0.410 278 R N 3.131 123.663 120.500 0.053 0.000 2.248 278 R HA 0.238 4.578 4.340 -0.000 0.000 0.328 278 R C -0.276 176.066 176.300 0.069 0.000 1.067 278 R CA -0.027 56.115 56.100 0.071 0.000 0.924 278 R CB 0.759 31.094 30.300 0.059 0.000 1.013 278 R HN 0.227 nan 8.270 nan 0.000 0.454 279 K N 1.106 121.558 120.400 0.085 0.000 2.118 279 K HA 0.146 4.466 4.320 -0.000 0.000 0.264 279 K C 0.204 176.861 176.600 0.094 0.000 1.000 279 K CA -0.460 55.875 56.287 0.079 0.000 0.929 279 K CB 1.472 34.018 32.500 0.076 0.000 1.021 279 K HN 0.368 nan 8.250 nan 0.000 0.463 280 S N 1.687 117.436 115.700 0.081 0.000 2.558 280 S HA -0.023 4.447 4.470 -0.000 0.000 0.288 280 S C 1.432 176.101 174.600 0.114 0.000 1.318 280 S CA -0.476 57.779 58.200 0.093 0.000 1.056 280 S CB 0.054 63.297 63.200 0.072 0.000 0.853 280 S HN 0.598 nan 8.310 nan 0.000 0.505 281 I N 2.847 123.506 120.570 0.147 0.000 2.614 281 I HA 0.290 4.459 4.170 -0.000 0.000 0.258 281 I C 1.196 177.380 176.117 0.112 0.000 1.189 281 I CA 0.537 61.928 61.300 0.152 0.000 1.462 281 I CB -1.246 36.876 38.000 0.202 0.000 1.092 281 I HN 0.881 nan 8.210 nan 0.000 0.442 282 G N 0.860 109.720 108.800 0.099 0.000 2.627 282 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.214 282 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.214 282 G C -0.234 174.711 174.900 0.076 0.000 1.331 282 G CA -0.288 44.859 45.100 0.079 0.000 0.891 282 G HN 0.325 nan 8.290 nan 0.000 0.539 283 T N 1.503 116.096 114.554 0.066 0.000 2.814 283 T HA 0.511 4.861 4.350 -0.000 0.000 0.297 283 T C 0.681 175.421 174.700 0.067 0.000 0.956 283 T CA 0.120 62.257 62.100 0.063 0.000 1.123 283 T CB 0.453 69.354 68.868 0.055 0.000 0.902 283 T HN 0.578 nan 8.240 nan 0.000 0.528 284 L N 3.075 124.339 121.223 0.068 0.000 2.322 284 L HA 0.453 4.793 4.340 -0.000 0.000 0.279 284 L C 1.119 178.034 176.870 0.075 0.000 1.036 284 L CA -1.024 53.859 54.840 0.072 0.000 0.807 284 L CB 1.540 43.638 42.059 0.065 0.000 1.226 284 L HN 0.739 nan 8.230 nan 0.000 0.433 285 S N 1.467 117.221 115.700 0.090 0.000 2.589 285 S HA 0.228 4.698 4.470 -0.000 0.000 0.265 285 S C 1.236 175.902 174.600 0.110 0.000 1.342 285 S CA -0.018 58.243 58.200 0.101 0.000 1.005 285 S CB 1.385 64.655 63.200 0.116 0.000 0.909 285 S HN 0.728 nan 8.310 nan 0.000 0.555 286 A N 1.542 124.425 122.820 0.106 0.000 1.884 286 A HA -0.092 4.227 4.320 -0.000 0.000 0.219 286 A C 1.887 179.539 177.584 0.114 0.000 1.197 286 A CA 2.024 54.117 52.037 0.093 0.000 0.637 286 A CB -1.428 17.623 19.000 0.086 0.000 0.827 286 A HN 1.024 nan 8.150 nan 0.000 0.450 287 F N 0.879 120.837 119.950 0.013 0.000 2.120 287 F HA -0.214 4.313 4.527 -0.000 0.000 0.300 287 F C 2.199 178.000 175.800 0.000 0.000 1.095 287 F CA 2.403 60.406 58.000 0.005 0.000 1.249 287 F CB -0.283 38.718 39.000 0.002 0.000 0.995 287 F HN 0.407 nan 8.300 nan 0.000 0.480 288 E N -0.759 119.610 120.200 0.283 0.000 2.107 288 E HA -0.239 4.110 4.350 -0.000 0.000 0.191 288 E C 2.065 178.691 176.600 0.043 0.000 0.982 288 E CA 1.005 57.510 56.400 0.175 0.000 0.809 288 E CB -0.268 29.524 29.700 0.153 0.000 0.756 288 E HN 0.324 nan 8.360 nan 0.000 0.459 289 Q N 1.278 121.099 119.800 0.035 0.000 2.084 289 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 289 Q C 1.755 177.735 176.000 -0.033 0.000 0.978 289 Q CA 1.534 57.340 55.803 0.006 0.000 0.844 289 Q CB -0.278 28.476 28.738 0.027 0.000 0.898 289 Q HN 0.188 nan 8.270 nan 0.000 0.426 290 N N -0.873 117.785 118.700 -0.070 0.000 2.084 290 N HA -0.171 4.569 4.740 -0.000 0.000 0.190 290 N C 1.498 176.908 175.510 -0.167 0.000 1.030 290 N CA 1.530 54.502 53.050 -0.130 0.000 0.849 290 N CB -0.094 38.270 38.487 -0.206 0.000 1.012 290 N HN 0.377 nan 8.380 nan 0.000 0.423 291 A N 1.292 123.975 122.820 -0.227 0.000 1.902 291 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 291 A C 2.166 179.704 177.584 -0.076 0.000 1.181 291 A CA 0.860 52.783 52.037 -0.190 0.000 0.623 291 A CB -0.732 18.167 19.000 -0.168 0.000 0.818 291 A HN 0.334 nan 8.150 nan 0.000 0.443 292 L N 0.318 121.512 121.223 -0.049 0.000 1.970 292 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 292 L C 2.179 179.039 176.870 -0.016 0.000 1.071 292 L CA 2.639 57.461 54.840 -0.030 0.000 0.751 292 L CB -1.027 40.977 42.059 -0.091 0.000 0.889 292 L HN 0.548 nan 8.230 nan 0.000 0.432 293 E N -0.582 119.606 120.200 -0.020 0.000 2.114 293 E HA -0.223 4.127 4.350 -0.000 0.000 0.199 293 E C 1.928 178.531 176.600 0.005 0.000 1.008 293 E CA 1.198 57.602 56.400 0.007 0.000 0.810 293 E CB -0.631 29.069 29.700 -0.001 0.000 0.739 293 E HN 0.698 nan 8.360 nan 0.000 0.456 294 G N 0.703 109.489 108.800 -0.023 0.000 2.679 294 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.212 294 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.212 294 G C 1.377 176.271 174.900 -0.009 0.000 1.137 294 G CA 0.846 45.929 45.100 -0.027 0.000 0.787 294 G HN 0.242 nan 8.290 nan 0.000 0.534 295 M N -1.558 118.049 119.600 0.013 0.000 2.292 295 M HA 0.480 4.960 4.480 -0.000 0.000 0.286 295 M C 1.523 177.863 176.300 0.068 0.000 1.002 295 M CA 0.532 55.850 55.300 0.029 0.000 1.029 295 M CB -0.011 32.602 32.600 0.022 0.000 1.537 295 M HN -0.079 nan 8.290 nan 0.000 0.543 296 L N 0.719 121.993 121.223 0.085 0.000 2.079 296 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 296 L C 1.764 178.696 176.870 0.103 0.000 1.081 296 L CA 1.258 56.172 54.840 0.124 0.000 0.752 296 L CB -0.754 41.381 42.059 0.126 0.000 0.896 296 L HN 0.363 nan 8.230 nan 0.000 0.433 297 D N -0.670 119.771 120.400 0.068 0.000 2.097 297 D HA -0.145 4.495 4.640 -0.000 0.000 0.197 297 D C 2.160 178.492 176.300 0.052 0.000 0.984 297 D CA 1.617 55.650 54.000 0.054 0.000 0.826 297 D CB -0.215 40.605 40.800 0.034 0.000 0.973 297 D HN 0.208 nan 8.370 nan 0.000 0.460 298 T N 1.437 116.016 114.554 0.042 0.000 2.665 298 T HA -0.184 4.166 4.350 -0.000 0.000 0.268 298 T C 1.839 176.571 174.700 0.053 0.000 1.035 298 T CA 0.714 62.833 62.100 0.032 0.000 1.151 298 T CB -0.337 68.541 68.868 0.016 0.000 0.862 298 T HN 0.018 nan 8.240 nan 0.000 0.438 299 L N 0.937 122.214 121.223 0.091 0.000 2.093 299 L HA 0.058 4.397 4.340 -0.000 0.000 0.208 299 L C 2.183 179.153 176.870 0.166 0.000 1.085 299 L CA 1.748 56.674 54.840 0.143 0.000 0.755 299 L CB -0.541 41.648 42.059 0.216 0.000 0.904 299 L HN 0.125 nan 8.230 nan 0.000 0.435 300 K N -0.919 119.566 120.400 0.142 0.000 2.148 300 K HA -0.137 4.183 4.320 -0.000 0.000 0.204 300 K C 2.108 178.771 176.600 0.104 0.000 1.050 300 K CA 1.006 57.374 56.287 0.134 0.000 0.942 300 K CB -0.007 32.557 32.500 0.106 0.000 0.724 300 K HN 0.271 nan 8.250 nan 0.000 0.446 301 K N 0.850 121.293 120.400 0.072 0.000 2.026 301 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 301 K C 1.589 178.211 176.600 0.037 0.000 1.048 301 K CA 1.547 57.859 56.287 0.042 0.000 0.929 301 K CB -0.062 32.448 32.500 0.015 0.000 0.713 301 K HN 0.110 nan 8.250 nan 0.000 0.439 302 D N 1.079 121.505 120.400 0.042 0.000 2.106 302 D HA -0.195 4.445 4.640 -0.000 0.000 0.191 302 D C 1.916 178.263 176.300 0.078 0.000 0.997 302 D CA 1.252 55.272 54.000 0.034 0.000 0.834 302 D CB -0.376 40.446 40.800 0.036 0.000 0.956 302 D HN 0.198 nan 8.370 nan 0.000 0.448 303 I N 1.241 121.896 120.570 0.141 0.000 2.127 303 I HA -0.293 3.876 4.170 -0.000 0.000 0.241 303 I C 2.577 178.779 176.117 0.142 0.000 1.075 303 I CA 1.238 62.646 61.300 0.181 0.000 1.334 303 I CB -0.375 37.804 38.000 0.298 0.000 1.040 303 I HN -0.068 nan 8.210 nan 0.000 0.405 304 A N 0.882 123.772 122.820 0.117 0.000 1.892 304 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 304 A C 2.290 179.929 177.584 0.092 0.000 1.188 304 A CA 1.943 54.037 52.037 0.094 0.000 0.631 304 A CB -1.017 18.024 19.000 0.068 0.000 0.822 304 A HN 0.391 nan 8.150 nan 0.000 0.447 305 L N 0.080 121.346 121.223 0.071 0.000 1.990 305 L HA -0.147 4.193 4.340 -0.000 0.000 0.213 305 L C 2.484 179.468 176.870 0.190 0.000 1.072 305 L CA 2.586 57.471 54.840 0.075 0.000 0.755 305 L CB -1.193 40.837 42.059 -0.048 0.000 0.889 305 L HN 0.350 nan 8.230 nan 0.000 0.432 306 G N -1.421 107.482 108.800 0.172 0.000 2.459 306 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.217 306 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.217 306 G C 1.421 176.432 174.900 0.186 0.000 1.183 306 G CA 0.870 46.080 45.100 0.182 0.000 0.776 306 G HN 0.560 nan 8.290 nan 0.000 0.552 307 E N 0.482 120.766 120.200 0.140 0.000 2.085 307 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 307 E C 2.455 179.124 176.600 0.116 0.000 0.994 307 E CA 1.231 57.703 56.400 0.119 0.000 0.801 307 E CB -0.134 29.631 29.700 0.109 0.000 0.743 307 E HN 0.598 nan 8.360 nan 0.000 0.453 308 E N 0.308 120.584 120.200 0.127 0.000 2.077 308 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 308 E C 1.843 178.517 176.600 0.123 0.000 0.989 308 E CA 0.799 57.262 56.400 0.106 0.000 0.800 308 E CB -0.236 29.523 29.700 0.099 0.000 0.746 308 E HN 0.176 nan 8.360 nan 0.000 0.452 309 F N 1.187 121.188 119.950 0.085 0.000 2.115 309 F HA -0.287 4.240 4.527 -0.000 0.000 0.300 309 F C 2.026 177.848 175.800 0.037 0.000 1.092 309 F CA 1.391 59.441 58.000 0.085 0.000 1.245 309 F CB -0.093 38.978 39.000 0.117 0.000 0.995 309 F HN -0.170 nan 8.300 nan 0.000 0.481 310 V N -0.164 119.809 119.914 0.100 0.000 2.535 310 V HA -0.200 3.919 4.120 -0.000 0.000 0.246 310 V C 1.456 177.522 176.094 -0.046 0.000 1.045 310 V CA 2.206 64.513 62.300 0.011 0.000 1.058 310 V CB -0.654 31.219 31.823 0.084 0.000 0.689 310 V HN 0.351 nan 8.190 nan 0.000 0.461 311 N N -1.125 117.566 118.700 -0.015 0.000 2.356 311 N HA 0.163 4.903 4.740 -0.000 0.000 0.178 311 N C -0.089 175.403 175.510 -0.031 0.000 1.075 311 N CA -0.092 52.948 53.050 -0.018 0.000 0.889 311 N CB 0.373 38.864 38.487 0.006 0.000 0.999 311 N HN 0.329 nan 8.380 nan 0.000 0.464 312 K N 0.000 120.376 120.400 -0.041 0.000 2.780 312 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 312 K CA 0.000 56.261 56.287 -0.043 0.000 0.838 312 K CB 0.000 32.463 32.500 -0.061 0.000 1.064 312 K HN 0.000 nan 8.250 nan 0.000 0.543