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 3ef9_1_A DATA FIRST_RESID 26 DATA SEQUENCE PPHGELQYLG QIQHILRCGV RKDDRTGTGT LSVFGMQARY SLRDEFPLLT DATA SEQUENCE TKRVFWKGVL EELLWFIKGS TNAKELSSKG VKXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXGDLGPVY GFQWRHFGAE YRDMESDYSG QGVDQLQRVI DTIKTNPDDR DATA SEQUENCE RIIMCAWNPR DLPLMALPPC HALCQFYVVN SELSCQLYQR SGDMGLGVPF DATA SEQUENCE NIASYALLTY MIAHITGLKP GDFIHTLGDA HIYLNHIEPL KIQLQREPRP DATA SEQUENCE FPKLRILRKV EKIDDFKAED FQIEGYNPHP TIKME 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 26 P HA 0.000 nan 4.420 nan 0.000 0.216 26 P C 0.000 177.303 177.300 0.006 0.000 1.155 26 P CA 0.000 63.102 63.100 0.004 0.000 0.800 26 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 27 P HA 0.133 nan 4.420 nan 0.000 0.288 27 P C -0.257 177.074 177.300 0.051 0.000 1.320 27 P CA 0.649 63.764 63.100 0.025 0.000 0.862 27 P CB 0.247 31.956 31.700 0.015 0.000 1.369 28 H N -3.289 115.777 119.070 -0.007 0.000 2.996 28 H HA 0.393 4.948 4.556 -0.000 0.000 0.368 28 H C 0.658 175.992 175.328 0.011 0.000 1.185 28 H CA 0.124 56.165 56.048 -0.012 0.000 1.160 28 H CB 2.165 31.889 29.762 -0.063 0.000 1.820 28 H HN 0.527 nan 8.280 nan 0.000 0.547 29 G N 1.254 110.295 108.800 0.402 0.000 2.486 29 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.210 29 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.210 29 G C 1.169 176.329 174.900 0.433 0.000 1.168 29 G CA 0.516 45.827 45.100 0.352 0.000 0.820 29 G HN 0.657 nan 8.290 nan 0.000 0.544 30 E N 0.077 120.575 120.200 0.496 0.000 2.160 30 E HA -0.118 4.232 4.350 -0.000 0.000 0.195 30 E C 2.364 179.093 176.600 0.215 0.000 0.991 30 E CA 0.452 57.055 56.400 0.338 0.000 0.810 30 E CB -0.137 29.543 29.700 -0.034 0.000 0.742 30 E HN 0.192 nan 8.360 nan 0.000 0.466 31 L N 0.977 122.243 121.223 0.071 0.000 2.064 31 L HA -0.307 4.032 4.340 -0.000 0.000 0.216 31 L C 2.440 179.347 176.870 0.062 0.000 1.077 31 L CA 1.958 56.812 54.840 0.024 0.000 0.766 31 L CB -1.263 40.812 42.059 0.026 0.000 0.890 31 L HN 0.421 nan 8.230 nan 0.000 0.435 32 Q N -1.507 118.345 119.800 0.085 0.000 2.014 32 Q HA -0.287 4.053 4.340 -0.000 0.000 0.207 32 Q C 2.105 178.199 176.000 0.156 0.000 0.993 32 Q CA 2.307 58.139 55.803 0.049 0.000 0.850 32 Q CB -0.433 28.241 28.738 -0.106 0.000 0.916 32 Q HN 0.542 nan 8.270 nan 0.000 0.417 33 Y N 1.549 121.950 120.300 0.168 0.000 2.014 33 Y HA -0.315 4.235 4.550 0.000 0.000 0.270 33 Y C 2.147 178.104 175.900 0.096 0.000 1.145 33 Y CA 1.771 59.979 58.100 0.181 0.000 1.106 33 Y CB -0.302 38.289 38.460 0.219 0.000 0.968 33 Y HN 0.043 nan 8.280 nan 0.000 0.484 34 L N 0.037 121.227 121.223 -0.054 0.000 2.089 34 L HA -0.259 4.081 4.340 -0.000 0.000 0.213 34 L C 2.679 179.470 176.870 -0.131 0.000 1.079 34 L CA 1.358 56.093 54.840 -0.175 0.000 0.758 34 L CB -1.728 40.298 42.059 -0.054 0.000 0.891 34 L HN 0.497 nan 8.230 nan 0.000 0.433 35 G N 0.188 108.954 108.800 -0.056 0.000 2.453 35 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.215 35 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.215 35 G C 1.494 176.377 174.900 -0.028 0.000 1.201 35 G CA 0.764 45.842 45.100 -0.036 0.000 0.784 35 G HN 0.508 nan 8.290 nan 0.000 0.545 36 Q N 0.184 119.968 119.800 -0.026 0.000 2.112 36 Q HA -0.097 4.243 4.340 -0.000 0.000 0.206 36 Q C 2.567 178.572 176.000 0.008 0.000 0.987 36 Q CA 1.340 57.152 55.803 0.015 0.000 0.858 36 Q CB -0.431 28.322 28.738 0.024 0.000 0.905 36 Q HN 0.542 nan 8.270 nan 0.000 0.420 37 I N 0.886 121.375 120.570 -0.135 0.000 2.087 37 I HA -0.370 3.800 4.170 -0.000 0.000 0.240 37 I C 2.692 178.768 176.117 -0.069 0.000 1.054 37 I CA 1.703 62.900 61.300 -0.171 0.000 1.311 37 I CB -0.384 37.410 38.000 -0.343 0.000 1.024 37 I HN 0.239 nan 8.210 nan 0.000 0.402 38 Q N 0.235 120.003 119.800 -0.052 0.000 2.152 38 Q HA -0.307 4.033 4.340 -0.000 0.000 0.206 38 Q C 2.098 178.113 176.000 0.026 0.000 0.985 38 Q CA 2.082 57.877 55.803 -0.014 0.000 0.863 38 Q CB -0.345 28.390 28.738 -0.006 0.000 0.904 38 Q HN 0.582 nan 8.270 nan 0.000 0.422 39 H N -0.857 118.185 119.070 -0.047 0.000 2.299 39 H HA -0.071 4.485 4.556 -0.001 0.000 0.302 39 H C 1.562 176.876 175.328 -0.023 0.000 1.078 39 H CA 1.934 57.964 56.048 -0.031 0.000 1.323 39 H CB -0.277 29.466 29.762 -0.031 0.000 1.381 39 H HN 0.291 nan 8.280 nan 0.000 0.498 40 I N 0.295 120.831 120.570 -0.057 0.000 2.068 40 I HA -0.341 3.829 4.170 -0.000 0.000 0.238 40 I C 2.559 178.611 176.117 -0.108 0.000 1.046 40 I CA 1.531 62.774 61.300 -0.094 0.000 1.306 40 I CB -0.659 37.331 38.000 -0.018 0.000 1.023 40 I HN 0.262 nan 8.210 nan 0.000 0.399 41 L N -0.267 120.918 121.223 -0.063 0.000 1.990 41 L HA -0.201 4.139 4.340 -0.000 0.000 0.213 41 L C 1.695 178.525 176.870 -0.068 0.000 1.072 41 L CA 1.118 55.929 54.840 -0.047 0.000 0.755 41 L CB -0.601 41.443 42.059 -0.026 0.000 0.889 41 L HN 0.281 nan 8.230 nan 0.000 0.432 42 R N 0.057 120.508 120.500 -0.081 0.000 2.280 42 R HA 0.189 4.529 4.340 -0.000 0.000 0.326 42 R C -0.792 175.416 176.300 -0.152 0.000 1.080 42 R CA 0.028 56.075 56.100 -0.088 0.000 1.002 42 R CB 0.083 30.359 30.300 -0.041 0.000 1.136 42 R HN 0.394 nan 8.270 nan 0.000 0.509 43 C N 2.320 121.536 119.300 -0.141 0.000 4.950 43 C HA -0.075 4.385 4.460 -0.000 0.000 0.253 43 C C 0.604 175.492 174.990 -0.169 0.000 1.057 43 C CA 0.198 59.136 59.018 -0.133 0.000 2.091 43 C CB -1.441 26.233 27.740 -0.110 0.000 1.813 43 C HN 0.924 nan 8.230 nan 0.000 0.639 44 G N 0.743 109.449 108.800 -0.156 0.000 2.400 44 G HA2 0.625 4.585 3.960 -0.000 0.000 0.301 44 G HA3 0.625 4.585 3.960 -0.000 0.000 0.301 44 G C -0.278 174.583 174.900 -0.064 0.000 1.154 44 G CA 0.298 45.326 45.100 -0.120 0.000 0.852 44 G HN 1.037 nan 8.290 nan 0.000 0.511 45 V N 0.686 120.576 119.914 -0.039 0.000 2.532 45 V HA 0.512 4.631 4.120 -0.000 0.000 0.295 45 V C 0.147 176.222 176.094 -0.030 0.000 1.041 45 V CA -1.444 60.839 62.300 -0.030 0.000 0.926 45 V CB 1.350 33.161 31.823 -0.019 0.000 0.992 45 V HN 0.695 nan 8.190 nan 0.000 0.457 46 R N 2.693 123.173 120.500 -0.033 0.000 2.537 46 R HA 0.482 4.822 4.340 -0.000 0.000 0.280 46 R C -0.045 176.231 176.300 -0.041 0.000 1.058 46 R CA -0.041 56.035 56.100 -0.041 0.000 1.057 46 R CB 0.160 30.439 30.300 -0.035 0.000 0.973 46 R HN 0.946 nan 8.270 nan 0.000 0.438 47 K N 0.756 121.121 120.400 -0.058 0.000 2.543 47 K HA 0.320 4.640 4.320 -0.000 0.000 0.255 47 K C -1.604 174.949 176.600 -0.078 0.000 0.934 47 K CA -0.839 55.417 56.287 -0.052 0.000 0.810 47 K CB 1.737 34.216 32.500 -0.035 0.000 1.315 47 K HN 0.313 nan 8.250 nan 0.000 0.433 48 D N 3.061 123.427 120.400 -0.056 0.000 2.198 48 D HA 0.163 4.803 4.640 -0.000 0.000 0.245 48 D C -0.307 175.970 176.300 -0.038 0.000 1.079 48 D CA -0.002 53.964 54.000 -0.057 0.000 0.854 48 D CB 1.671 42.453 40.800 -0.031 0.000 1.148 48 D HN 0.670 nan 8.370 nan 0.000 0.456 49 D N 0.113 120.488 120.400 -0.043 0.000 2.342 49 D HA 0.077 4.717 4.640 -0.000 0.000 0.284 49 D C 1.292 177.609 176.300 0.028 0.000 1.198 49 D CA -0.388 53.613 54.000 0.002 0.000 1.061 49 D CB 0.613 41.420 40.800 0.012 0.000 1.130 49 D HN 0.253 nan 8.370 nan 0.000 0.541 50 R N -0.957 119.575 120.500 0.054 0.000 2.062 50 R HA -0.138 4.202 4.340 -0.000 0.000 0.229 50 R C 2.103 178.433 176.300 0.050 0.000 1.128 50 R CA 2.029 58.161 56.100 0.053 0.000 0.960 50 R CB -1.101 29.240 30.300 0.068 0.000 0.855 50 R HN 0.645 nan 8.270 nan 0.000 0.432 51 T N -2.611 111.980 114.554 0.063 0.000 2.803 51 T HA -0.009 4.341 4.350 -0.000 0.000 0.269 51 T C 1.505 176.231 174.700 0.043 0.000 1.052 51 T CA 2.011 64.144 62.100 0.055 0.000 1.136 51 T CB -0.202 68.709 68.868 0.071 0.000 0.864 51 T HN 0.626 nan 8.240 nan 0.000 0.467 52 G N -0.118 108.705 108.800 0.039 0.000 2.316 52 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.203 52 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.203 52 G C 0.326 175.240 174.900 0.022 0.000 0.999 52 G CA 0.063 45.178 45.100 0.024 0.000 0.649 52 G HN 0.822 nan 8.290 nan 0.000 0.489 53 T N 1.532 116.114 114.554 0.047 0.000 2.932 53 T HA 0.487 4.837 4.350 -0.000 0.000 0.312 53 T C 0.947 175.640 174.700 -0.012 0.000 1.071 53 T CA 0.543 62.677 62.100 0.057 0.000 1.128 53 T CB 1.593 70.558 68.868 0.161 0.000 0.984 53 T HN 1.121 nan 8.240 nan 0.000 0.549 54 G N 1.000 109.780 108.800 -0.034 0.000 2.437 54 G HA2 0.645 4.605 3.960 -0.000 0.000 0.319 54 G HA3 0.645 4.605 3.960 -0.000 0.000 0.319 54 G C -0.222 174.555 174.900 -0.203 0.000 1.158 54 G CA -0.607 44.434 45.100 -0.099 0.000 0.899 54 G HN 0.956 nan 8.290 nan 0.000 0.502 55 T N -2.149 112.255 114.554 -0.249 0.000 2.787 55 T HA 0.623 4.973 4.350 -0.000 0.000 0.297 55 T C -1.352 173.259 174.700 -0.149 0.000 1.221 55 T CA -0.804 61.107 62.100 -0.315 0.000 1.006 55 T CB 1.586 70.047 68.868 -0.678 0.000 1.328 55 T HN 0.305 nan 8.240 nan 0.000 0.509 56 L N 2.195 123.360 121.223 -0.095 0.000 2.322 56 L HA 0.801 5.140 4.340 -0.000 0.000 0.281 56 L C -0.105 176.770 176.870 0.008 0.000 1.014 56 L CA 0.048 54.865 54.840 -0.038 0.000 0.815 56 L CB 1.795 43.836 42.059 -0.029 0.000 1.247 56 L HN 1.131 nan 8.230 nan 0.000 0.421 57 S N 2.355 118.065 115.700 0.017 0.000 2.541 57 S HA 0.914 5.383 4.470 -0.000 0.000 0.271 57 S C -1.192 173.434 174.600 0.043 0.000 1.133 57 S CA -0.787 57.446 58.200 0.055 0.000 0.876 57 S CB 1.723 64.983 63.200 0.100 0.000 1.105 57 S HN 0.248 nan 8.310 nan 0.000 0.470 58 V N 1.737 121.690 119.914 0.064 0.000 2.588 58 V HA 0.523 4.643 4.120 -0.000 0.000 0.304 58 V C -0.637 175.557 176.094 0.167 0.000 1.042 58 V CA -0.866 61.495 62.300 0.102 0.000 0.877 58 V CB 1.418 33.298 31.823 0.095 0.000 0.996 58 V HN 0.972 nan 8.190 nan 0.000 0.425 59 F N 4.213 124.165 119.950 0.004 0.000 2.468 59 F HA 0.569 5.096 4.527 -0.001 0.000 0.356 59 F C 0.901 176.702 175.800 0.002 0.000 1.167 59 F CA 0.997 58.994 58.000 -0.006 0.000 1.135 59 F CB -0.015 38.986 39.000 0.003 0.000 1.197 59 F HN 0.986 nan 8.300 nan 0.000 0.569 60 G N 6.469 115.091 108.800 -0.297 0.000 3.434 60 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.686 60 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.686 60 G C -1.425 173.372 174.900 -0.171 0.000 1.099 60 G CA -0.698 44.176 45.100 -0.376 0.000 0.931 60 G HN 0.729 nan 8.290 nan 0.000 0.520 61 M N 1.390 120.902 119.600 -0.146 0.000 2.414 61 M HA 0.571 5.051 4.480 -0.000 0.000 0.287 61 M C -0.699 175.549 176.300 -0.086 0.000 1.181 61 M CA -0.600 54.640 55.300 -0.099 0.000 0.933 61 M CB 2.537 35.094 32.600 -0.072 0.000 1.732 61 M HN 0.720 nan 8.290 nan 0.000 0.486 62 Q N 1.753 121.519 119.800 -0.057 0.000 2.372 62 Q HA 0.907 5.247 4.340 -0.000 0.000 0.273 62 Q C -1.982 174.018 176.000 0.001 0.000 1.078 62 Q CA -0.640 55.151 55.803 -0.021 0.000 0.806 62 Q CB 2.676 31.394 28.738 -0.032 0.000 1.332 62 Q HN 0.788 nan 8.270 nan 0.000 0.435 63 A N 3.239 126.097 122.820 0.063 0.000 2.455 63 A HA 0.684 5.004 4.320 -0.000 0.000 0.300 63 A C -1.618 175.966 177.584 -0.000 0.000 1.040 63 A CA -0.660 51.382 52.037 0.008 0.000 0.697 63 A CB 1.729 20.831 19.000 0.170 0.000 1.265 63 A HN 0.720 nan 8.150 nan 0.000 0.407 64 R N 2.278 122.653 120.500 -0.208 0.000 2.388 64 R HA 0.548 4.888 4.340 -0.000 0.000 0.314 64 R C -1.942 174.236 176.300 -0.204 0.000 0.959 64 R CA -0.301 55.750 56.100 -0.081 0.000 0.851 64 R CB 0.676 30.944 30.300 -0.054 0.000 1.168 64 R HN 0.717 nan 8.270 nan 0.000 0.472 65 Y N 1.888 122.263 120.300 0.125 0.000 2.331 65 Y HA 0.207 4.757 4.550 -0.000 0.000 0.338 65 Y C 0.676 176.625 175.900 0.081 0.000 0.976 65 Y CA -0.545 57.600 58.100 0.075 0.000 1.137 65 Y CB 2.019 40.453 38.460 -0.044 0.000 1.172 65 Y HN 0.477 nan 8.280 nan 0.000 0.478 66 S N 4.095 119.899 115.700 0.172 0.000 2.533 66 S HA 0.196 4.666 4.470 -0.000 0.000 0.282 66 S C 0.284 174.978 174.600 0.157 0.000 1.304 66 S CA -0.506 57.776 58.200 0.137 0.000 1.063 66 S CB 0.113 63.370 63.200 0.095 0.000 0.881 66 S HN 0.723 nan 8.310 nan 0.000 0.493 67 L N 4.923 126.258 121.223 0.186 0.000 2.818 67 L HA 0.399 4.739 4.340 -0.000 0.000 0.243 67 L C 0.694 177.723 176.870 0.266 0.000 1.185 67 L CA -0.307 54.712 54.840 0.297 0.000 0.988 67 L CB -0.303 41.978 42.059 0.371 0.000 1.292 67 L HN 0.443 nan 8.230 nan 0.000 0.519 68 R N 1.328 121.924 120.500 0.160 0.000 2.220 68 R HA 0.116 4.456 4.340 -0.000 0.000 0.340 68 R C -0.358 176.023 176.300 0.135 0.000 1.076 68 R CA -0.416 55.754 56.100 0.117 0.000 0.920 68 R CB 0.308 30.653 30.300 0.075 0.000 1.062 68 R HN 0.057 nan 8.270 nan 0.000 0.469 69 D N 1.849 122.344 120.400 0.158 0.000 2.837 69 D HA -0.189 4.451 4.640 -0.000 0.000 0.230 69 D C -0.190 176.197 176.300 0.145 0.000 1.152 69 D CA 1.920 56.005 54.000 0.141 0.000 0.736 69 D CB -0.390 40.465 40.800 0.091 0.000 1.084 69 D HN 0.875 nan 8.370 nan 0.000 0.429 70 E N -1.402 118.915 120.200 0.195 0.000 2.442 70 E HA 0.531 4.881 4.350 -0.000 0.000 0.278 70 E C -1.397 175.292 176.600 0.149 0.000 1.082 70 E CA -0.996 55.491 56.400 0.144 0.000 0.861 70 E CB 1.091 30.872 29.700 0.135 0.000 1.462 70 E HN 0.014 nan 8.360 nan 0.000 0.458 71 F N 1.381 121.178 119.950 -0.254 0.000 2.607 71 F HA 0.376 4.903 4.527 -0.000 0.000 0.322 71 F C -2.270 173.034 175.800 -0.826 0.000 1.176 71 F CA -2.416 55.296 58.000 -0.481 0.000 0.977 71 F CB 2.613 41.254 39.000 -0.598 0.000 1.242 71 F HN 0.242 nan 8.300 nan 0.000 0.465 72 P HA -0.045 nan 4.420 nan 0.000 0.277 72 P C -0.196 176.230 177.300 -1.456 0.000 1.617 72 P CA 0.195 62.223 63.100 -1.786 0.000 0.829 72 P CB -0.160 30.912 31.700 -1.047 0.000 1.774 73 L N 1.426 121.951 121.223 -1.163 0.000 2.399 73 L HA 0.148 4.488 4.340 -0.000 0.000 0.257 73 L C 0.454 177.378 176.870 0.090 0.000 1.236 73 L CA -0.617 53.889 54.840 -0.557 0.000 1.144 73 L CB -0.988 40.710 42.059 -0.602 0.000 1.379 73 L HN -0.038 nan 8.230 nan 0.000 0.414 74 L N 2.453 123.831 121.223 0.259 0.000 3.088 74 L HA -0.232 4.108 4.340 -0.000 0.000 0.376 74 L C 1.281 178.386 176.870 0.391 0.000 1.239 74 L CA 1.575 56.665 54.840 0.416 0.000 0.807 74 L CB -0.303 41.835 42.059 0.131 0.000 1.047 74 L HN 0.747 nan 8.230 nan 0.000 0.635 75 T N -4.095 110.571 114.554 0.186 0.000 2.955 75 T HA -0.016 4.333 4.350 -0.000 0.000 0.251 75 T C 1.079 175.709 174.700 -0.117 0.000 1.002 75 T CA 0.416 62.536 62.100 0.033 0.000 0.970 75 T CB 0.032 68.856 68.868 -0.074 0.000 1.091 75 T HN 0.707 nan 8.240 nan 0.000 0.495 76 T N 0.727 115.204 114.554 -0.129 0.000 3.467 76 T HA 0.463 4.813 4.350 -0.000 0.000 0.232 76 T C -0.199 174.501 174.700 0.000 0.000 0.876 76 T CA -0.490 61.491 62.100 -0.197 0.000 0.939 76 T CB -1.001 67.773 68.868 -0.157 0.000 1.165 76 T HN 0.801 nan 8.240 nan 0.000 0.615 77 K N -0.477 119.954 120.400 0.052 0.000 3.468 77 K HA 0.092 4.412 4.320 -0.000 0.000 0.426 77 K C -1.768 174.905 176.600 0.121 0.000 1.188 77 K CA -0.867 55.482 56.287 0.103 0.000 0.959 77 K CB 0.496 33.065 32.500 0.115 0.000 1.283 77 K HN 0.162 nan 8.250 nan 0.000 0.450 78 R N 1.896 122.470 120.500 0.124 0.000 2.459 78 R HA 0.564 4.904 4.340 -0.000 0.000 0.281 78 R C -0.952 175.500 176.300 0.252 0.000 1.050 78 R CA -0.580 55.628 56.100 0.179 0.000 1.055 78 R CB 1.430 31.811 30.300 0.136 0.000 1.045 78 R HN 0.376 nan 8.270 nan 0.000 0.495 79 V N 4.372 124.519 119.914 0.388 0.000 2.604 79 V HA 0.243 4.363 4.120 -0.000 0.000 0.305 79 V C -0.366 176.021 176.094 0.488 0.000 1.043 79 V CA -0.723 61.801 62.300 0.373 0.000 0.888 79 V CB 1.603 33.608 31.823 0.303 0.000 0.995 79 V HN 0.653 nan 8.190 nan 0.000 0.429 80 F N 4.860 124.966 119.950 0.260 0.000 2.651 80 F HA 0.094 4.621 4.527 -0.000 0.000 0.367 80 F C 1.200 177.164 175.800 0.273 0.000 1.225 80 F CA -0.701 57.440 58.000 0.234 0.000 1.310 80 F CB -0.453 38.637 39.000 0.149 0.000 1.724 80 F HN 0.801 nan 8.300 nan 0.000 0.662 81 W N 4.344 125.679 121.300 0.058 0.000 2.290 81 W HA -0.366 4.294 4.660 -0.000 0.000 0.328 81 W C 1.836 178.213 176.519 -0.237 0.000 1.272 81 W CA 2.087 59.371 57.345 -0.102 0.000 1.262 81 W CB 0.145 29.534 29.460 -0.118 0.000 1.151 81 W HN 0.292 nan 8.180 nan 0.000 0.473 82 K N 0.292 120.384 120.400 -0.513 0.000 2.074 82 K HA -0.168 4.152 4.320 -0.000 0.000 0.209 82 K C 2.141 178.317 176.600 -0.708 0.000 1.048 82 K CA 1.920 57.780 56.287 -0.713 0.000 0.926 82 K CB -1.892 30.228 32.500 -0.632 0.000 0.713 82 K HN 0.299 nan 8.250 nan 0.000 0.444 83 G N 1.470 109.792 108.800 -0.797 0.000 2.462 83 G HA2 -0.161 3.798 3.960 -0.000 0.000 0.220 83 G HA3 -0.161 3.798 3.960 -0.000 0.000 0.220 83 G C 1.615 176.488 174.900 -0.045 0.000 1.121 83 G CA 0.874 45.805 45.100 -0.283 0.000 0.758 83 G HN 0.194 nan 8.290 nan 0.000 0.559 84 V N 0.422 120.204 119.914 -0.221 0.000 2.249 84 V HA 0.001 4.121 4.120 -0.000 0.000 0.239 84 V C 2.587 178.311 176.094 -0.617 0.000 1.038 84 V CA 1.358 63.377 62.300 -0.468 0.000 1.005 84 V CB -0.603 30.931 31.823 -0.482 0.000 0.646 84 V HN 0.358 nan 8.190 nan 0.000 0.455 85 L N -0.091 120.532 121.223 -1.000 0.000 2.051 85 L HA -0.271 4.069 4.340 -0.000 0.000 0.214 85 L C 2.533 179.031 176.870 -0.620 0.000 1.076 85 L CA 1.973 56.199 54.840 -1.023 0.000 0.758 85 L CB -0.251 40.954 42.059 -1.423 0.000 0.890 85 L HN 0.392 nan 8.230 nan 0.000 0.433 86 E N 0.314 120.197 120.200 -0.528 0.000 1.995 86 E HA -0.319 4.030 4.350 -0.000 0.000 0.207 86 E C 1.962 178.376 176.600 -0.311 0.000 1.016 86 E CA 1.882 58.067 56.400 -0.359 0.000 0.865 86 E CB -0.499 29.005 29.700 -0.327 0.000 0.797 86 E HN 0.489 nan 8.360 nan 0.000 0.491 87 E N -0.459 119.544 120.200 -0.329 0.000 2.136 87 E HA -0.278 4.072 4.350 -0.000 0.000 0.202 87 E C 2.110 178.324 176.600 -0.643 0.000 1.019 87 E CA 1.490 57.627 56.400 -0.440 0.000 0.819 87 E CB -0.283 29.228 29.700 -0.315 0.000 0.739 87 E HN 0.136 nan 8.360 nan 0.000 0.458 88 L N 0.997 121.962 121.223 -0.430 0.000 1.971 88 L HA -0.228 4.112 4.340 -0.000 0.000 0.215 88 L C 2.294 179.077 176.870 -0.144 0.000 1.072 88 L CA 1.771 56.465 54.840 -0.243 0.000 0.758 88 L CB -0.787 41.147 42.059 -0.209 0.000 0.889 88 L HN 0.271 nan 8.230 nan 0.000 0.433 89 L N -1.985 119.154 121.223 -0.140 0.000 2.129 89 L HA -0.288 4.052 4.340 -0.000 0.000 0.212 89 L C 2.411 179.309 176.870 0.047 0.000 1.087 89 L CA 1.747 56.581 54.840 -0.010 0.000 0.757 89 L CB -0.807 41.236 42.059 -0.027 0.000 0.896 89 L HN 0.570 nan 8.230 nan 0.000 0.434 90 W N 0.558 121.706 121.300 -0.253 0.000 2.388 90 W HA -0.180 4.480 4.660 -0.000 0.000 0.294 90 W C 2.159 178.609 176.519 -0.114 0.000 1.212 90 W CA 1.102 58.314 57.345 -0.221 0.000 1.271 90 W CB -0.246 28.998 29.460 -0.361 0.000 1.126 90 W HN -0.015 nan 8.180 nan 0.000 0.535 91 F N 0.379 120.269 119.950 -0.100 0.000 2.098 91 F HA -0.175 4.352 4.527 -0.000 0.000 0.294 91 F C 2.345 178.072 175.800 -0.121 0.000 1.107 91 F CA 0.877 58.663 58.000 -0.357 0.000 1.234 91 F CB -1.624 37.005 39.000 -0.618 0.000 1.002 91 F HN -0.253 nan 8.300 nan 0.000 0.472 92 I N 0.560 121.294 120.570 0.275 0.000 2.248 92 I HA -0.282 3.888 4.170 -0.000 0.000 0.248 92 I C 2.240 178.464 176.117 0.179 0.000 1.107 92 I CA 1.469 62.963 61.300 0.323 0.000 1.373 92 I CB -1.222 36.969 38.000 0.318 0.000 1.055 92 I HN 0.139 nan 8.210 nan 0.000 0.418 93 K N 1.728 122.191 120.400 0.106 0.000 2.504 93 K HA 0.008 4.328 4.320 -0.000 0.000 0.195 93 K C 1.083 177.716 176.600 0.054 0.000 1.036 93 K CA 0.836 57.172 56.287 0.080 0.000 0.984 93 K CB -0.538 32.011 32.500 0.082 0.000 0.788 93 K HN 0.329 nan 8.250 nan 0.000 0.488 94 G N 0.359 109.162 108.800 0.006 0.000 2.338 94 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.296 94 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.296 94 G C -0.299 174.637 174.900 0.059 0.000 1.040 94 G CA 0.612 45.736 45.100 0.040 0.000 1.004 94 G HN 0.389 nan 8.290 nan 0.000 0.509 95 S N -1.179 114.331 115.700 -0.318 0.000 2.501 95 S HA 0.707 5.177 4.470 -0.000 0.000 0.301 95 S C 1.384 175.714 174.600 -0.451 0.000 1.096 95 S CA 0.342 58.399 58.200 -0.238 0.000 1.063 95 S CB 1.180 64.334 63.200 -0.076 0.000 1.042 95 S HN 0.888 nan 8.310 nan 0.000 0.494 96 T N 0.354 114.918 114.554 0.017 0.000 3.086 96 T HA 0.159 4.509 4.350 -0.000 0.000 0.250 96 T C 0.534 175.499 174.700 0.443 0.000 1.074 96 T CA -0.213 61.952 62.100 0.107 0.000 0.988 96 T CB -0.421 68.415 68.868 -0.054 0.000 0.988 96 T HN 0.593 nan 8.240 nan 0.000 0.530 97 N N 0.981 120.004 118.700 0.538 0.000 2.414 97 N HA 0.366 5.106 4.740 -0.000 0.000 0.256 97 N C 1.350 177.149 175.510 0.483 0.000 1.029 97 N CA 0.011 53.333 53.050 0.452 0.000 0.948 97 N CB 1.332 40.000 38.487 0.303 0.000 1.102 97 N HN 0.168 nan 8.380 nan 0.000 0.496 98 A N 4.525 127.435 122.820 0.149 0.000 1.940 98 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 98 A C 2.071 179.461 177.584 -0.324 0.000 1.176 98 A CA 1.424 53.269 52.037 -0.321 0.000 0.631 98 A CB -0.375 18.498 19.000 -0.212 0.000 0.814 98 A HN 0.814 nan 8.150 nan 0.000 0.446 99 K N 0.265 120.602 120.400 -0.105 0.000 2.211 99 K HA -0.168 4.152 4.320 -0.000 0.000 0.204 99 K C 1.749 178.298 176.600 -0.084 0.000 1.047 99 K CA 1.781 58.017 56.287 -0.084 0.000 0.935 99 K CB -0.239 32.253 32.500 -0.013 0.000 0.728 99 K HN 0.612 nan 8.250 nan 0.000 0.452 100 E N -0.638 119.554 120.200 -0.013 0.000 2.268 100 E HA -0.149 4.200 4.350 -0.000 0.000 0.195 100 E C 1.479 178.011 176.600 -0.113 0.000 0.995 100 E CA 0.980 57.425 56.400 0.076 0.000 0.836 100 E CB 0.091 30.039 29.700 0.414 0.000 0.763 100 E HN 0.318 nan 8.360 nan 0.000 0.491 101 L N -0.807 120.115 121.223 -0.502 0.000 2.445 101 L HA 0.065 4.405 4.340 -0.000 0.000 0.207 101 L C 1.920 178.567 176.870 -0.371 0.000 1.053 101 L CA 1.125 55.623 54.840 -0.570 0.000 0.841 101 L CB -0.145 41.237 42.059 -1.128 0.000 1.074 101 L HN -0.072 nan 8.230 nan 0.000 0.479 102 S N -0.540 114.944 115.700 -0.360 0.000 2.537 102 S HA -0.098 4.372 4.470 -0.000 0.000 0.240 102 S C 1.606 176.121 174.600 -0.141 0.000 0.981 102 S CA 0.744 58.810 58.200 -0.224 0.000 0.948 102 S CB -1.238 61.842 63.200 -0.200 0.000 0.759 102 S HN 0.641 nan 8.310 nan 0.000 0.531 103 S N 0.668 116.290 115.700 -0.129 0.000 2.803 103 S HA 0.273 4.743 4.470 -0.000 0.000 0.228 103 S C 0.567 175.125 174.600 -0.071 0.000 0.953 103 S CA -0.461 57.692 58.200 -0.077 0.000 0.983 103 S CB -0.175 62.993 63.200 -0.052 0.000 0.784 103 S HN 0.293 nan 8.310 nan 0.000 0.498 104 K N 1.043 121.389 120.400 -0.090 0.000 2.895 104 K HA 0.258 4.578 4.320 -0.000 0.000 0.200 104 K C 0.469 177.026 176.600 -0.071 0.000 1.133 104 K CA 0.132 56.369 56.287 -0.083 0.000 1.060 104 K CB 0.540 32.973 32.500 -0.112 0.000 0.735 104 K HN 0.431 nan 8.250 nan 0.000 0.451 105 G N 1.721 110.492 108.800 -0.048 0.000 2.354 105 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.278 105 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.278 105 G C -0.082 174.829 174.900 0.019 0.000 0.953 105 G CA 0.542 45.638 45.100 -0.008 0.000 1.346 105 G HN 0.234 nan 8.290 nan 0.000 0.467 106 V N -1.854 118.047 119.914 -0.022 0.000 2.852 106 V HA 0.912 5.032 4.120 -0.000 0.000 0.300 106 V C -0.536 175.519 176.094 -0.065 0.000 1.205 106 V CA -1.608 60.692 62.300 -0.000 0.000 0.940 106 V CB 2.033 33.797 31.823 -0.098 0.000 1.047 106 V HN 0.465 nan 8.190 nan 0.000 0.429 130 D N 0.027 120.463 120.400 0.060 0.000 2.910 130 D HA 0.499 5.139 4.640 -0.000 0.000 0.241 130 D C 1.903 178.258 176.300 0.092 0.000 1.346 130 D CA 1.566 55.622 54.000 0.093 0.000 1.227 130 D CB 0.313 41.195 40.800 0.138 0.000 0.926 130 D HN 0.516 nan 8.370 nan 0.000 0.212 131 L N -4.457 116.832 121.223 0.111 0.000 1.268 131 L HA 0.571 4.910 4.340 -0.000 0.000 0.077 131 L C 0.764 177.683 176.870 0.081 0.000 1.481 131 L CA 0.021 54.915 54.840 0.090 0.000 1.138 131 L CB -0.082 42.041 42.059 0.107 0.000 2.323 131 L HN 0.493 nan 8.230 nan 0.000 0.449 132 G N 0.039 108.879 108.800 0.066 0.000 2.359 132 G HA2 0.247 4.207 3.960 -0.000 0.000 0.303 132 G HA3 0.247 4.207 3.960 -0.000 0.000 0.303 132 G C -3.141 171.594 174.900 -0.274 0.000 1.293 132 G CA -0.196 44.881 45.100 -0.038 0.000 0.964 132 G HN 0.160 nan 8.290 nan 0.000 0.531 133 P HA 0.339 nan 4.420 nan 0.000 0.266 133 P C 1.087 178.345 177.300 -0.070 0.000 1.419 133 P CA 0.402 63.240 63.100 -0.437 0.000 1.112 133 P CB 0.334 31.822 31.700 -0.354 0.000 1.438 134 V N 2.027 121.933 119.914 -0.012 0.000 5.633 134 V HA 0.121 4.241 4.120 -0.000 0.000 0.273 134 V C 1.343 177.510 176.094 0.123 0.000 1.423 134 V CA 0.310 62.666 62.300 0.094 0.000 0.638 134 V CB -1.106 30.834 31.823 0.195 0.000 1.323 134 V HN 0.148 nan 8.190 nan 0.000 0.370 135 Y N 1.331 121.414 120.300 -0.361 0.000 2.397 135 Y HA 0.346 4.896 4.550 -0.000 0.000 0.292 135 Y C 2.466 177.865 175.900 -0.835 0.000 1.115 135 Y CA 0.452 58.004 58.100 -0.912 0.000 1.208 135 Y CB -1.044 36.192 38.460 -2.040 0.000 1.046 135 Y HN 0.671 nan 8.280 nan 0.000 0.552 136 G N -1.729 106.929 108.800 -0.237 0.000 3.375 136 G HA2 0.093 4.053 3.960 -0.000 0.000 0.247 136 G HA3 0.093 4.053 3.960 -0.000 0.000 0.247 136 G C 0.439 175.319 174.900 -0.033 0.000 1.343 136 G CA 0.296 45.264 45.100 -0.220 0.000 1.368 136 G HN 0.415 nan 8.290 nan 0.000 0.549 137 F N -1.751 118.126 119.950 -0.123 0.000 2.596 137 F HA 0.173 4.700 4.527 -0.000 0.000 0.397 137 F C 1.848 177.701 175.800 0.089 0.000 0.823 137 F CA -0.040 57.967 58.000 0.011 0.000 0.955 137 F CB 0.311 39.244 39.000 -0.112 0.000 1.061 137 F HN 0.115 nan 8.300 nan 0.000 0.604 138 Q N -0.396 119.529 119.800 0.209 0.000 2.488 138 Q HA -0.061 4.279 4.340 -0.000 0.000 0.211 138 Q C 0.966 177.131 176.000 0.275 0.000 0.967 138 Q CA 1.616 57.547 55.803 0.213 0.000 0.926 138 Q CB -0.054 28.810 28.738 0.209 0.000 0.992 138 Q HN 0.548 nan 8.270 nan 0.000 0.506 139 W N -0.453 120.811 121.300 -0.060 0.000 2.588 139 W HA 0.151 4.811 4.660 -0.000 0.000 0.277 139 W C 1.717 178.170 176.519 -0.110 0.000 1.221 139 W CA 0.269 57.568 57.345 -0.077 0.000 1.355 139 W CB 0.203 29.621 29.460 -0.070 0.000 1.083 139 W HN 0.030 nan 8.180 nan 0.000 0.581 140 R N -1.058 119.458 120.500 0.027 0.000 1.966 140 R HA 0.113 4.452 4.340 -0.000 0.000 0.191 140 R C 0.951 177.009 176.300 -0.403 0.000 1.542 140 R CA 0.380 56.340 56.100 -0.233 0.000 1.210 140 R CB -1.083 28.970 30.300 -0.412 0.000 1.039 140 R HN 0.093 nan 8.270 nan 0.000 0.476 141 H N 1.282 120.081 119.070 -0.451 0.000 3.109 141 H HA 0.069 4.625 4.556 -0.000 0.000 0.298 141 H C -0.304 174.473 175.328 -0.920 0.000 1.248 141 H CA -0.100 55.505 56.048 -0.737 0.000 1.204 141 H CB -1.082 28.052 29.762 -1.048 0.000 1.367 141 H HN -0.009 nan 8.280 nan 0.000 0.592 142 F N 0.947 120.606 119.950 -0.486 0.000 2.384 142 F HA 0.442 4.969 4.527 -0.000 0.000 0.338 142 F C 1.205 176.914 175.800 -0.152 0.000 1.103 142 F CA 0.444 58.270 58.000 -0.289 0.000 1.157 142 F CB 1.095 40.034 39.000 -0.102 0.000 1.167 142 F HN 0.358 nan 8.300 nan 0.000 0.529 143 G N 3.146 111.191 108.800 -1.258 0.000 2.218 143 G HA2 0.025 3.985 3.960 -0.000 0.000 0.216 143 G HA3 0.025 3.985 3.960 -0.000 0.000 0.216 143 G C -0.232 174.424 174.900 -0.408 0.000 0.994 143 G CA -0.125 44.347 45.100 -1.046 0.000 0.637 143 G HN 1.394 nan 8.290 nan 0.000 0.505 144 A N 0.102 122.780 122.820 -0.237 0.000 2.330 144 A HA 0.772 5.092 4.320 -0.000 0.000 0.327 144 A C 0.041 177.667 177.584 0.071 0.000 1.155 144 A CA -0.048 51.953 52.037 -0.059 0.000 0.803 144 A CB 1.078 20.069 19.000 -0.015 0.000 1.208 144 A HN 0.497 nan 8.150 nan 0.000 0.477 145 E N 0.787 121.047 120.200 0.100 0.000 2.558 145 E HA 0.126 4.476 4.350 -0.000 0.000 0.255 145 E C -0.995 175.766 176.600 0.270 0.000 0.968 145 E CA 0.852 57.344 56.400 0.154 0.000 0.939 145 E CB -0.029 29.734 29.700 0.106 0.000 0.921 145 E HN 0.487 nan 8.360 nan 0.000 0.477 146 Y N 3.957 124.317 120.300 0.101 0.000 2.361 146 Y HA 0.412 4.962 4.550 -0.000 0.000 0.332 146 Y C 0.341 176.294 175.900 0.089 0.000 1.101 146 Y CA -0.481 57.667 58.100 0.081 0.000 1.137 146 Y CB 1.171 39.434 38.460 -0.328 0.000 1.207 146 Y HN 0.547 nan 8.280 nan 0.000 0.463 147 R N 1.880 122.014 120.500 -0.611 0.000 2.610 147 R HA 0.248 4.588 4.340 -0.000 0.000 0.171 147 R C -0.723 175.064 176.300 -0.856 0.000 0.892 147 R CA 0.681 56.442 56.100 -0.566 0.000 1.086 147 R CB 0.233 30.394 30.300 -0.232 0.000 1.320 147 R HN 0.795 nan 8.270 nan 0.000 0.582 148 D N -1.425 118.546 120.400 -0.715 0.000 3.009 148 D HA 0.096 4.735 4.640 -0.000 0.000 0.318 148 D C 0.640 176.910 176.300 -0.049 0.000 1.273 148 D CA -0.719 53.049 54.000 -0.387 0.000 1.001 148 D CB 0.349 41.044 40.800 -0.174 0.000 1.411 148 D HN -0.076 nan 8.370 nan 0.000 0.577 149 M N -1.888 117.759 119.600 0.079 0.000 2.491 149 M HA 0.353 4.833 4.480 -0.000 0.000 0.259 149 M C 0.283 176.624 176.300 0.068 0.000 1.163 149 M CA 0.711 56.115 55.300 0.174 0.000 1.109 149 M CB -0.305 32.414 32.600 0.197 0.000 1.353 149 M HN 0.189 nan 8.290 nan 0.000 0.500 150 E N 1.973 122.171 120.200 -0.004 0.000 2.394 150 E HA 0.281 4.631 4.350 -0.000 0.000 0.191 150 E C -0.449 176.090 176.600 -0.102 0.000 1.044 150 E CA -0.026 56.355 56.400 -0.031 0.000 0.939 150 E CB 0.122 29.811 29.700 -0.017 0.000 1.089 150 E HN 0.240 nan 8.360 nan 0.000 0.456 151 S N 1.521 117.099 115.700 -0.202 0.000 2.328 151 S HA 0.122 4.592 4.470 -0.000 0.000 0.204 151 S C -0.664 173.610 174.600 -0.543 0.000 1.475 151 S CA -0.772 57.226 58.200 -0.336 0.000 1.148 151 S CB 0.236 63.205 63.200 -0.385 0.000 1.077 151 S HN 0.044 nan 8.310 nan 0.000 0.479 152 D N 1.776 122.008 120.400 -0.281 0.000 2.854 152 D HA -0.109 4.531 4.640 -0.000 0.000 0.243 152 D C 0.221 176.393 176.300 -0.214 0.000 1.243 152 D CA 0.781 54.673 54.000 -0.181 0.000 0.883 152 D CB 0.155 40.922 40.800 -0.055 0.000 1.145 152 D HN 0.532 nan 8.370 nan 0.000 0.555 153 Y N 0.575 120.865 120.300 -0.016 0.000 2.502 153 Y HA 0.027 4.577 4.550 -0.000 0.000 0.295 153 Y C 1.566 177.545 175.900 0.132 0.000 1.193 153 Y CA -0.158 57.967 58.100 0.042 0.000 1.295 153 Y CB 0.105 38.564 38.460 -0.002 0.000 1.059 153 Y HN 0.121 nan 8.280 nan 0.000 0.514 154 S N 1.241 117.072 115.700 0.219 0.000 2.808 154 S HA 0.244 4.714 4.470 -0.000 0.000 0.342 154 S C 1.090 175.765 174.600 0.124 0.000 1.154 154 S CA 1.021 59.329 58.200 0.180 0.000 1.476 154 S CB -0.878 62.394 63.200 0.120 0.000 1.290 154 S HN 0.796 nan 8.310 nan 0.000 0.582 155 G N 3.115 111.994 108.800 0.132 0.000 2.174 155 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.140 155 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.140 155 G C -0.454 174.505 174.900 0.099 0.000 1.031 155 G CA -0.692 44.460 45.100 0.087 0.000 0.728 155 G HN 0.584 nan 8.290 nan 0.000 0.496 156 Q N -1.057 118.832 119.800 0.149 0.000 2.501 156 Q HA 0.681 5.021 4.340 -0.000 0.000 0.288 156 Q C 0.220 176.277 176.000 0.095 0.000 1.051 156 Q CA -0.265 55.623 55.803 0.140 0.000 0.788 156 Q CB 2.497 31.384 28.738 0.249 0.000 1.469 156 Q HN 1.741 nan 8.270 nan 0.000 0.416 157 G N -0.667 108.129 108.800 -0.007 0.000 2.730 157 G HA2 -0.111 3.848 3.960 -0.000 0.000 0.686 157 G HA3 -0.111 3.848 3.960 -0.000 0.000 0.686 157 G C -0.944 173.893 174.900 -0.105 0.000 1.343 157 G CA -0.694 44.339 45.100 -0.111 0.000 0.826 157 G HN 0.525 nan 8.290 nan 0.000 0.582 158 V N 1.846 121.684 119.914 -0.126 0.000 2.260 158 V HA 0.237 4.357 4.120 -0.000 0.000 0.262 158 V C 0.786 176.877 176.094 -0.005 0.000 1.163 158 V CA -0.111 62.154 62.300 -0.059 0.000 1.194 158 V CB 0.864 32.653 31.823 -0.057 0.000 1.339 158 V HN 0.866 nan 8.190 nan 0.000 0.492 159 D N 2.125 122.493 120.400 -0.053 0.000 3.630 159 D HA -0.177 4.462 4.640 -0.000 0.000 0.263 159 D C 1.293 177.570 176.300 -0.039 0.000 1.483 159 D CA 0.794 54.756 54.000 -0.064 0.000 1.036 159 D CB 0.520 41.271 40.800 -0.083 0.000 1.204 159 D HN 0.637 nan 8.370 nan 0.000 0.644 160 Q N 2.562 122.357 119.800 -0.009 0.000 2.124 160 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 160 Q C 2.034 177.939 176.000 -0.159 0.000 0.977 160 Q CA 0.859 56.634 55.803 -0.047 0.000 0.850 160 Q CB 0.131 28.856 28.738 -0.022 0.000 0.901 160 Q HN 0.613 nan 8.270 nan 0.000 0.429 161 L N 0.110 121.224 121.223 -0.181 0.000 2.023 161 L HA -0.184 4.156 4.340 -0.000 0.000 0.205 161 L C 2.338 179.095 176.870 -0.188 0.000 1.073 161 L CA 1.652 56.339 54.840 -0.256 0.000 0.745 161 L CB -0.381 41.555 42.059 -0.204 0.000 0.900 161 L HN 0.177 nan 8.230 nan 0.000 0.435 162 Q N -0.071 119.659 119.800 -0.116 0.000 2.062 162 Q HA -0.312 4.028 4.340 -0.000 0.000 0.209 162 Q C 2.371 178.308 176.000 -0.106 0.000 0.996 162 Q CA 2.368 58.116 55.803 -0.091 0.000 0.859 162 Q CB -0.320 28.379 28.738 -0.066 0.000 0.920 162 Q HN 0.365 nan 8.270 nan 0.000 0.415 163 R N -0.974 119.464 120.500 -0.103 0.000 2.136 163 R HA -0.230 4.110 4.340 -0.000 0.000 0.242 163 R C 2.080 178.300 176.300 -0.134 0.000 1.131 163 R CA 2.189 58.229 56.100 -0.099 0.000 0.937 163 R CB -0.699 29.550 30.300 -0.086 0.000 0.863 163 R HN 0.242 nan 8.270 nan 0.000 0.435 164 V N 1.378 121.173 119.914 -0.200 0.000 2.233 164 V HA -0.323 3.797 4.120 -0.000 0.000 0.247 164 V C 2.360 178.312 176.094 -0.236 0.000 1.050 164 V CA 2.136 64.268 62.300 -0.281 0.000 1.010 164 V CB -0.536 30.988 31.823 -0.498 0.000 0.637 164 V HN 0.371 nan 8.190 nan 0.000 0.444 165 I N 0.372 120.814 120.570 -0.213 0.000 2.185 165 I HA -0.275 3.895 4.170 -0.000 0.000 0.246 165 I C 2.206 178.266 176.117 -0.095 0.000 1.088 165 I CA 1.958 63.177 61.300 -0.134 0.000 1.347 165 I CB -1.656 36.292 38.000 -0.087 0.000 1.041 165 I HN 0.353 nan 8.210 nan 0.000 0.415 166 D N 0.901 121.245 120.400 -0.093 0.000 2.091 166 D HA -0.099 4.541 4.640 -0.000 0.000 0.199 166 D C 2.255 178.513 176.300 -0.069 0.000 0.980 166 D CA 1.713 55.671 54.000 -0.070 0.000 0.831 166 D CB -0.400 40.362 40.800 -0.063 0.000 0.987 166 D HN 0.266 nan 8.370 nan 0.000 0.460 167 T N 1.180 115.685 114.554 -0.082 0.000 2.803 167 T HA -0.107 4.243 4.350 -0.000 0.000 0.269 167 T C 2.145 176.805 174.700 -0.067 0.000 1.052 167 T CA 0.556 62.613 62.100 -0.072 0.000 1.136 167 T CB -0.189 68.633 68.868 -0.078 0.000 0.864 167 T HN 0.161 nan 8.240 nan 0.000 0.467 168 I N 0.429 120.954 120.570 -0.074 0.000 2.315 168 I HA -0.130 4.040 4.170 -0.000 0.000 0.248 168 I C 2.473 178.562 176.117 -0.046 0.000 1.117 168 I CA 1.207 62.475 61.300 -0.054 0.000 1.404 168 I CB -0.183 37.790 38.000 -0.045 0.000 1.071 168 I HN 0.159 nan 8.210 nan 0.000 0.419 169 K N -0.054 120.318 120.400 -0.048 0.000 2.288 169 K HA -0.111 4.208 4.320 -0.000 0.000 0.201 169 K C 2.028 178.604 176.600 -0.040 0.000 1.048 169 K CA 1.822 58.085 56.287 -0.041 0.000 0.956 169 K CB -0.093 32.383 32.500 -0.040 0.000 0.746 169 K HN 0.523 nan 8.250 nan 0.000 0.461 170 T N -2.171 112.357 114.554 -0.043 0.000 3.082 170 T HA -0.028 4.322 4.350 -0.000 0.000 0.235 170 T C 0.881 175.557 174.700 -0.041 0.000 0.991 170 T CA 0.154 62.230 62.100 -0.039 0.000 1.220 170 T CB -0.064 68.781 68.868 -0.038 0.000 0.909 170 T HN 0.060 nan 8.240 nan 0.000 0.424 171 N N 1.961 120.634 118.700 -0.045 0.000 2.791 171 N HA 0.272 5.012 4.740 -0.000 0.000 0.265 171 N C -2.146 173.329 175.510 -0.058 0.000 1.580 171 N CA -1.866 51.156 53.050 -0.047 0.000 0.809 171 N CB 1.713 40.175 38.487 -0.041 0.000 1.178 171 N HN 0.126 nan 8.380 nan 0.000 0.499 172 P HA -0.130 nan 4.420 nan 0.000 0.218 172 P C 0.156 177.386 177.300 -0.116 0.000 1.146 172 P CA 1.290 64.340 63.100 -0.082 0.000 0.813 172 P CB 0.269 31.923 31.700 -0.077 0.000 0.778 173 D N -0.885 119.455 120.400 -0.100 0.000 2.378 173 D HA -0.065 4.575 4.640 -0.000 0.000 0.227 173 D C 0.766 177.005 176.300 -0.102 0.000 1.012 173 D CA 0.560 54.492 54.000 -0.113 0.000 0.905 173 D CB -0.431 40.321 40.800 -0.080 0.000 0.895 173 D HN 0.211 nan 8.370 nan 0.000 0.532 174 D N -0.284 120.066 120.400 -0.083 0.000 2.371 174 D HA 0.042 4.682 4.640 -0.000 0.000 0.242 174 D C 1.471 177.740 176.300 -0.052 0.000 1.218 174 D CA -0.085 53.881 54.000 -0.057 0.000 0.945 174 D CB 0.793 41.566 40.800 -0.045 0.000 1.137 174 D HN -0.042 nan 8.370 nan 0.000 0.464 175 R N 1.480 121.968 120.500 -0.020 0.000 2.167 175 R HA 0.122 4.462 4.340 -0.000 0.000 0.195 175 R C 0.770 177.082 176.300 0.020 0.000 1.027 175 R CA -0.020 56.087 56.100 0.013 0.000 1.114 175 R CB -0.467 29.845 30.300 0.020 0.000 1.075 175 R HN 0.275 nan 8.270 nan 0.000 0.538 176 R N 2.788 123.290 120.500 0.002 0.000 4.828 176 R HA 0.175 4.515 4.340 -0.000 0.000 0.167 176 R C 0.567 176.863 176.300 -0.006 0.000 2.071 176 R CA 0.195 56.294 56.100 -0.001 0.000 1.630 176 R CB -0.712 29.584 30.300 -0.008 0.000 1.359 176 R HN 0.361 nan 8.270 nan 0.000 0.834 177 I N 0.122 120.701 120.570 0.015 0.000 3.891 177 I HA 0.115 4.284 4.170 -0.000 0.000 0.331 177 I C 0.539 176.667 176.117 0.020 0.000 1.406 177 I CA -0.406 60.898 61.300 0.006 0.000 1.139 177 I CB -0.305 37.734 38.000 0.064 0.000 1.056 177 I HN 0.205 nan 8.210 nan 0.000 0.399 178 I N 1.606 122.184 120.570 0.014 0.000 3.292 178 I HA -0.025 4.144 4.170 -0.000 0.000 0.279 178 I C 0.300 176.388 176.117 -0.049 0.000 1.268 178 I CA 0.700 62.003 61.300 0.005 0.000 1.342 178 I CB 0.296 38.285 38.000 -0.020 0.000 1.366 178 I HN 0.281 nan 8.210 nan 0.000 0.615 179 M N 4.199 123.759 119.600 -0.066 0.000 2.380 179 M HA 0.304 4.784 4.480 -0.000 0.000 0.202 179 M C -1.200 175.002 176.300 -0.164 0.000 0.975 179 M CA -0.379 54.834 55.300 -0.144 0.000 0.971 179 M CB 0.667 33.120 32.600 -0.245 0.000 2.685 179 M HN 0.714 nan 8.290 nan 0.000 0.431 180 C N 2.603 121.792 119.300 -0.184 0.000 2.705 180 C HA 0.912 5.372 4.460 -0.000 0.000 0.348 180 C C 0.840 175.603 174.990 -0.378 0.000 1.386 180 C CA 0.130 58.920 59.018 -0.379 0.000 2.361 180 C CB 0.517 27.929 27.740 -0.547 0.000 2.486 180 C HN 0.915 nan 8.230 nan 0.000 0.728 181 A N -0.232 122.155 122.820 -0.723 0.000 2.599 181 A HA 0.719 5.039 4.320 -0.000 0.000 0.294 181 A C -1.613 175.634 177.584 -0.562 0.000 1.055 181 A CA -0.510 51.301 52.037 -0.377 0.000 0.683 181 A CB 0.794 19.657 19.000 -0.229 0.000 1.278 181 A HN 0.865 nan 8.150 nan 0.000 0.412 182 W N 0.598 121.871 121.300 -0.045 0.000 2.975 182 W HA 0.419 5.079 4.660 -0.000 0.000 0.342 182 W C -0.329 176.254 176.519 0.107 0.000 1.168 182 W CA -0.641 56.737 57.345 0.056 0.000 1.141 182 W CB 1.998 31.466 29.460 0.013 0.000 1.445 182 W HN 0.819 nan 8.180 nan 0.000 0.560 183 N N 2.466 121.375 118.700 0.347 0.000 2.462 183 N HA 0.155 4.895 4.740 -0.000 0.000 0.242 183 N C -1.758 173.872 175.510 0.199 0.000 1.010 183 N CA -1.423 51.742 53.050 0.192 0.000 0.939 183 N CB 1.772 40.326 38.487 0.111 0.000 1.127 183 N HN -0.155 nan 8.380 nan 0.000 0.509 184 P HA -0.254 nan 4.420 nan 0.000 0.222 184 P C 1.092 178.448 177.300 0.094 0.000 1.155 184 P CA 1.387 64.554 63.100 0.112 0.000 0.890 184 P CB 0.126 31.870 31.700 0.074 0.000 0.790 185 R N -0.616 119.937 120.500 0.089 0.000 2.303 185 R HA -0.133 4.207 4.340 -0.000 0.000 0.225 185 R C 0.995 177.349 176.300 0.090 0.000 1.114 185 R CA 1.396 57.544 56.100 0.079 0.000 1.007 185 R CB -0.326 30.018 30.300 0.072 0.000 0.861 185 R HN 0.228 nan 8.270 nan 0.000 0.471 186 D N -0.506 119.964 120.400 0.118 0.000 2.423 186 D HA -0.010 4.630 4.640 -0.000 0.000 0.208 186 D C 1.775 178.133 176.300 0.097 0.000 1.068 186 D CA 0.159 54.233 54.000 0.123 0.000 0.860 186 D CB 0.199 41.107 40.800 0.180 0.000 0.992 186 D HN 0.209 nan 8.370 nan 0.000 0.504 187 L N 1.662 122.932 121.223 0.077 0.000 1.978 187 L HA -0.158 4.182 4.340 -0.000 0.000 0.218 187 L C -0.267 176.617 176.870 0.023 0.000 1.075 187 L CA 1.739 56.591 54.840 0.020 0.000 0.767 187 L CB -1.961 40.104 42.059 0.011 0.000 0.890 187 L HN 0.112 nan 8.230 nan 0.000 0.434 188 P HA -0.032 nan 4.420 nan 0.000 0.252 188 P C 1.882 179.205 177.300 0.040 0.000 1.218 188 P CA 0.508 63.629 63.100 0.035 0.000 0.807 188 P CB 0.230 31.952 31.700 0.037 0.000 1.072 189 L N -0.065 121.187 121.223 0.049 0.000 2.189 189 L HA -0.000 4.340 4.340 -0.000 0.000 0.214 189 L C 1.127 178.028 176.870 0.051 0.000 1.097 189 L CA 1.754 56.626 54.840 0.053 0.000 0.764 189 L CB -0.409 41.690 42.059 0.067 0.000 0.900 189 L HN 0.168 nan 8.230 nan 0.000 0.436 190 M N -2.738 116.893 119.600 0.051 0.000 2.342 190 M HA 0.453 4.933 4.480 -0.000 0.000 0.260 190 M C -0.569 175.757 176.300 0.044 0.000 1.023 190 M CA -0.556 54.773 55.300 0.049 0.000 0.919 190 M CB 0.850 33.485 32.600 0.059 0.000 2.048 190 M HN -0.202 nan 8.290 nan 0.000 0.479 191 A N 3.147 125.988 122.820 0.035 0.000 2.555 191 A HA 0.478 4.798 4.320 -0.000 0.000 0.233 191 A C 0.644 178.250 177.584 0.037 0.000 1.060 191 A CA 0.185 52.239 52.037 0.028 0.000 0.759 191 A CB 0.066 19.081 19.000 0.026 0.000 0.995 191 A HN 1.597 nan 8.150 nan 0.000 0.506 192 L N 0.608 121.850 121.223 0.031 0.000 3.664 192 L HA -0.103 4.236 4.340 -0.000 0.000 0.560 192 L C -2.055 174.865 176.870 0.084 0.000 1.285 192 L CA -0.146 54.725 54.840 0.052 0.000 0.864 192 L CB -1.000 41.094 42.059 0.059 0.000 1.512 192 L HN 0.708 nan 8.230 nan 0.000 0.853 193 P HA 0.335 nan 4.420 nan 0.000 0.285 193 P C -2.429 175.079 177.300 0.347 0.000 1.259 193 P CA -1.343 61.852 63.100 0.158 0.000 0.794 193 P CB 0.813 32.572 31.700 0.099 0.000 0.940 194 P HA 0.048 nan 4.420 nan 0.000 0.276 194 P C 0.173 177.690 177.300 0.361 0.000 1.230 194 P CA -0.272 63.034 63.100 0.344 0.000 0.776 194 P CB 0.322 32.138 31.700 0.193 0.000 0.888 195 C N 2.383 121.728 119.300 0.075 0.000 2.611 195 C HA 0.085 4.545 4.460 -0.000 0.000 0.416 195 C C 2.025 176.833 174.990 -0.303 0.000 1.366 195 C CA -0.074 58.462 59.018 -0.804 0.000 1.761 195 C CB -1.519 25.676 27.740 -0.910 0.000 2.619 195 C HN 0.792 nan 8.230 nan 0.000 0.606 196 H N 2.525 121.379 119.070 -0.360 0.000 2.363 196 H HA 0.304 4.860 4.556 -0.000 0.000 0.301 196 H C 0.963 176.217 175.328 -0.123 0.000 1.074 196 H CA 2.087 58.072 56.048 -0.105 0.000 1.354 196 H CB 0.131 29.902 29.762 0.016 0.000 1.397 196 H HN 1.037 nan 8.280 nan 0.000 0.516 197 A N -0.051 122.627 122.820 -0.237 0.000 3.423 197 A HA 0.724 5.044 4.320 -0.000 0.000 0.226 197 A C -1.284 176.185 177.584 -0.192 0.000 1.055 197 A CA -0.262 51.640 52.037 -0.226 0.000 0.786 197 A CB 0.844 19.777 19.000 -0.112 0.000 1.400 197 A HN 0.677 nan 8.150 nan 0.000 0.673 198 L N -3.134 118.009 121.223 -0.133 0.000 3.870 198 L HA 0.490 4.830 4.340 -0.000 0.000 0.232 198 L C -1.686 175.130 176.870 -0.091 0.000 1.017 198 L CA -1.069 53.700 54.840 -0.119 0.000 1.032 198 L CB 0.419 42.420 42.059 -0.097 0.000 1.585 198 L HN 1.200 nan 8.230 nan 0.000 0.417 199 C N 1.366 120.636 119.300 -0.049 0.000 2.437 199 C HA 0.580 5.040 4.460 -0.000 0.000 0.307 199 C C 0.218 175.263 174.990 0.092 0.000 1.093 199 C CA -0.557 58.439 59.018 -0.038 0.000 1.463 199 C CB 0.290 28.052 27.740 0.037 0.000 1.926 199 C HN 0.979 nan 8.230 nan 0.000 0.420 200 Q N 2.027 121.825 119.800 -0.004 0.000 2.311 200 Q HA 0.471 4.811 4.340 -0.000 0.000 0.272 200 Q C -1.146 174.905 176.000 0.086 0.000 1.012 200 Q CA 0.307 56.152 55.803 0.070 0.000 0.891 200 Q CB 0.548 29.283 28.738 -0.005 0.000 1.201 200 Q HN 0.735 nan 8.270 nan 0.000 0.391 201 F N 2.682 122.605 119.950 -0.044 0.000 2.461 201 F HA 0.537 5.064 4.527 -0.000 0.000 0.332 201 F C -0.698 175.155 175.800 0.088 0.000 1.073 201 F CA -0.788 57.206 58.000 -0.010 0.000 1.017 201 F CB 1.256 40.234 39.000 -0.035 0.000 1.301 201 F HN 0.579 nan 8.300 nan 0.000 0.492 202 Y N 0.827 121.171 120.300 0.073 0.000 2.376 202 Y HA 0.549 5.099 4.550 -0.000 0.000 0.321 202 Y C -1.915 173.997 175.900 0.019 0.000 1.189 202 Y CA -0.854 57.257 58.100 0.017 0.000 1.069 202 Y CB 1.152 39.588 38.460 -0.040 0.000 1.292 202 Y HN 0.298 nan 8.280 nan 0.000 0.430 203 V N 6.415 126.180 119.914 -0.247 0.000 2.864 203 V HA 0.906 5.026 4.120 -0.000 0.000 0.314 203 V C -0.969 174.965 176.094 -0.266 0.000 1.073 203 V CA -0.769 61.447 62.300 -0.140 0.000 0.956 203 V CB 1.815 33.591 31.823 -0.078 0.000 1.023 203 V HN 0.681 nan 8.190 nan 0.000 0.435 204 V N 3.405 123.263 119.914 -0.093 0.000 3.022 204 V HA 0.382 4.502 4.120 -0.000 0.000 0.272 204 V C -0.217 175.874 176.094 -0.005 0.000 1.584 204 V CA -0.489 61.770 62.300 -0.067 0.000 0.974 204 V CB 2.042 33.843 31.823 -0.036 0.000 1.219 204 V HN 0.951 nan 8.190 nan 0.000 0.450 205 N N 3.236 121.930 118.700 -0.011 0.000 2.708 205 N HA -0.182 4.558 4.740 -0.000 0.000 0.249 205 N C 0.527 176.036 175.510 -0.001 0.000 1.097 205 N CA 1.409 54.459 53.050 -0.000 0.000 0.710 205 N CB -0.897 37.599 38.487 0.015 0.000 1.032 205 N HN 1.343 nan 8.380 nan 0.000 0.551 206 S N -1.519 114.176 115.700 -0.010 0.000 3.593 206 S HA -0.206 4.264 4.470 -0.000 0.000 0.301 206 S C -0.210 174.390 174.600 -0.000 0.000 1.209 206 S CA 1.206 59.401 58.200 -0.009 0.000 0.878 206 S CB -0.610 62.584 63.200 -0.009 0.000 1.000 206 S HN 0.624 nan 8.310 nan 0.000 0.578 207 E N 0.090 120.297 120.200 0.011 0.000 2.224 207 E HA 0.571 4.921 4.350 -0.000 0.000 0.265 207 E C -0.681 175.948 176.600 0.049 0.000 0.878 207 E CA -0.746 55.670 56.400 0.026 0.000 0.759 207 E CB 1.493 31.217 29.700 0.039 0.000 1.164 207 E HN 0.199 nan 8.360 nan 0.000 0.414 208 L N 2.480 123.730 121.223 0.045 0.000 2.289 208 L HA 0.529 4.869 4.340 -0.000 0.000 0.285 208 L C -1.167 175.732 176.870 0.048 0.000 1.049 208 L CA 0.053 54.940 54.840 0.079 0.000 0.804 208 L CB 1.290 43.412 42.059 0.106 0.000 1.195 208 L HN 0.401 nan 8.230 nan 0.000 0.428 209 S N 4.272 119.993 115.700 0.034 0.000 2.750 209 S HA 0.307 4.777 4.470 -0.000 0.000 0.276 209 S C -0.734 173.706 174.600 -0.267 0.000 1.165 209 S CA -0.682 57.475 58.200 -0.072 0.000 1.047 209 S CB 0.754 63.945 63.200 -0.015 0.000 1.056 209 S HN 0.862 nan 8.310 nan 0.000 0.481 210 C N 3.344 122.320 119.300 -0.541 0.000 2.466 210 C HA 0.602 5.062 4.460 -0.000 0.000 0.379 210 C C 0.001 174.530 174.990 -0.768 0.000 1.251 210 C CA 0.010 58.470 59.018 -0.931 0.000 2.263 210 C CB 0.521 27.484 27.740 -1.295 0.000 2.511 210 C HN 0.912 nan 8.230 nan 0.000 0.573 211 Q N 4.585 124.019 119.800 -0.610 0.000 2.347 211 Q HA 0.426 4.766 4.340 -0.000 0.000 0.265 211 Q C -1.487 174.301 176.000 -0.353 0.000 1.024 211 Q CA -0.589 54.954 55.803 -0.434 0.000 0.731 211 Q CB 1.497 30.091 28.738 -0.240 0.000 1.245 211 Q HN 0.824 nan 8.270 nan 0.000 0.472 212 L N 5.172 126.172 121.223 -0.372 0.000 2.305 212 L HA 0.362 4.701 4.340 -0.000 0.000 0.281 212 L C -1.724 175.172 176.870 0.043 0.000 1.085 212 L CA -0.090 54.615 54.840 -0.224 0.000 0.813 212 L CB 0.745 42.622 42.059 -0.302 0.000 1.157 212 L HN 0.606 nan 8.230 nan 0.000 0.436 213 Y N 4.603 124.829 120.300 -0.124 0.000 2.447 213 Y HA 0.495 5.045 4.550 -0.000 0.000 0.325 213 Y C -0.624 175.204 175.900 -0.120 0.000 0.976 213 Y CA -0.518 57.529 58.100 -0.087 0.000 1.280 213 Y CB 0.818 39.212 38.460 -0.110 0.000 1.104 213 Y HN 0.717 nan 8.280 nan 0.000 0.486 214 Q N 5.096 124.589 119.800 -0.512 0.000 2.230 214 Q HA 0.328 4.668 4.340 -0.000 0.000 0.253 214 Q C 1.001 176.551 176.000 -0.749 0.000 0.919 214 Q CA -0.751 54.726 55.803 -0.543 0.000 0.908 214 Q CB 2.023 30.615 28.738 -0.244 0.000 1.245 214 Q HN 0.830 nan 8.270 nan 0.000 0.437 215 R N 1.021 121.161 120.500 -0.600 0.000 2.092 215 R HA -0.068 4.272 4.340 -0.000 0.000 0.231 215 R C 0.050 176.225 176.300 -0.208 0.000 1.119 215 R CA 1.400 57.288 56.100 -0.352 0.000 0.970 215 R CB 0.280 30.474 30.300 -0.176 0.000 0.864 215 R HN 0.640 nan 8.270 nan 0.000 0.440 216 S N -1.293 114.295 115.700 -0.187 0.000 2.548 216 S HA 0.696 5.166 4.470 -0.000 0.000 0.286 216 S C -0.502 174.018 174.600 -0.133 0.000 1.098 216 S CA -0.584 57.546 58.200 -0.116 0.000 0.930 216 S CB 2.226 65.448 63.200 0.036 0.000 1.070 216 S HN 0.264 nan 8.310 nan 0.000 0.480 217 G N 0.501 109.125 108.800 -0.294 0.000 2.609 217 G HA2 0.514 4.474 3.960 -0.000 0.000 0.308 217 G HA3 0.514 4.474 3.960 -0.000 0.000 0.308 217 G C -1.658 173.158 174.900 -0.141 0.000 1.369 217 G CA -0.589 44.412 45.100 -0.165 0.000 0.958 217 G HN 0.704 nan 8.290 nan 0.000 0.499 218 D N 3.341 123.872 120.400 0.218 0.000 2.485 218 D HA 0.173 4.812 4.640 -0.000 0.000 0.221 218 D C 1.635 178.096 176.300 0.267 0.000 1.112 218 D CA -0.642 53.614 54.000 0.426 0.000 0.911 218 D CB 0.711 41.737 40.800 0.377 0.000 1.019 218 D HN 0.103 nan 8.370 nan 0.000 0.516 219 M N 2.033 121.793 119.600 0.265 0.000 2.149 219 M HA -0.011 4.469 4.480 -0.000 0.000 0.261 219 M C 1.923 178.378 176.300 0.257 0.000 1.064 219 M CA 0.975 56.440 55.300 0.274 0.000 1.102 219 M CB -1.231 31.497 32.600 0.213 0.000 1.369 219 M HN 0.492 nan 8.290 nan 0.000 0.408 220 G N 1.702 110.557 108.800 0.092 0.000 2.838 220 G HA2 -0.185 3.774 3.960 -0.000 0.000 0.215 220 G HA3 -0.185 3.774 3.960 -0.000 0.000 0.215 220 G C 1.120 176.023 174.900 0.004 0.000 1.327 220 G CA 1.733 46.777 45.100 -0.094 0.000 0.802 220 G HN 0.500 nan 8.290 nan 0.000 0.658 221 L N -1.033 120.154 121.223 -0.059 0.000 2.701 221 L HA 0.538 4.878 4.340 -0.000 0.000 0.238 221 L C 2.400 179.287 176.870 0.029 0.000 1.106 221 L CA 0.821 55.660 54.840 -0.003 0.000 0.898 221 L CB -0.553 41.486 42.059 -0.033 0.000 1.188 221 L HN 0.239 nan 8.230 nan 0.000 0.508 222 G N 0.893 109.732 108.800 0.065 0.000 2.496 222 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.214 222 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.214 222 G C 1.376 176.396 174.900 0.199 0.000 1.234 222 G CA 1.206 46.392 45.100 0.144 0.000 0.807 222 G HN 0.100 nan 8.290 nan 0.000 0.543 223 V N 2.555 122.584 119.914 0.192 0.000 2.252 223 V HA -0.204 3.915 4.120 -0.000 0.000 0.255 223 V C 0.430 176.520 176.094 -0.007 0.000 1.071 223 V CA 2.715 65.126 62.300 0.185 0.000 1.050 223 V CB -1.332 30.641 31.823 0.249 0.000 0.654 223 V HN 0.317 nan 8.190 nan 0.000 0.448 224 P HA -0.178 nan 4.420 nan 0.000 0.216 224 P C 1.602 178.873 177.300 -0.047 0.000 1.150 224 P CA 1.489 64.460 63.100 -0.215 0.000 0.843 224 P CB -0.110 31.502 31.700 -0.147 0.000 0.787 225 F N 1.281 121.183 119.950 -0.080 0.000 2.014 225 F HA -0.205 4.322 4.527 -0.000 0.000 0.295 225 F C 1.847 177.631 175.800 -0.027 0.000 1.145 225 F CA 1.789 59.777 58.000 -0.020 0.000 1.178 225 F CB -1.410 37.614 39.000 0.039 0.000 0.972 225 F HN -0.139 nan 8.300 nan 0.000 0.476 226 N N 0.635 119.386 118.700 0.085 0.000 2.096 226 N HA -0.274 4.466 4.740 -0.000 0.000 0.195 226 N C 1.851 177.306 175.510 -0.093 0.000 1.017 226 N CA 1.957 55.057 53.050 0.085 0.000 0.870 226 N CB -0.435 38.186 38.487 0.223 0.000 1.024 226 N HN 0.195 nan 8.380 nan 0.000 0.434 227 I N 1.336 121.669 120.570 -0.396 0.000 2.064 227 I HA -0.328 3.841 4.170 -0.000 0.000 0.234 227 I C 2.444 178.152 176.117 -0.681 0.000 1.019 227 I CA 1.711 62.518 61.300 -0.821 0.000 1.301 227 I CB -1.686 35.775 38.000 -0.898 0.000 1.017 227 I HN 0.214 nan 8.210 nan 0.000 0.392 228 A N -0.238 122.246 122.820 -0.560 0.000 2.024 228 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 228 A C 2.549 180.088 177.584 -0.076 0.000 1.164 228 A CA 2.036 53.792 52.037 -0.468 0.000 0.643 228 A CB -0.673 18.155 19.000 -0.286 0.000 0.806 228 A HN 0.475 nan 8.150 nan 0.000 0.451 229 S N -1.465 114.125 115.700 -0.184 0.000 2.380 229 S HA -0.139 4.331 4.470 -0.000 0.000 0.213 229 S C 1.785 176.399 174.600 0.025 0.000 1.037 229 S CA 1.585 59.679 58.200 -0.176 0.000 1.034 229 S CB -0.588 62.424 63.200 -0.313 0.000 1.022 229 S HN 0.640 nan 8.310 nan 0.000 0.418 230 Y N 1.816 122.227 120.300 0.185 0.000 2.193 230 Y HA -0.189 4.361 4.550 -0.000 0.000 0.285 230 Y C 2.557 178.743 175.900 0.478 0.000 1.166 230 Y CA 0.940 59.267 58.100 0.378 0.000 1.181 230 Y CB -0.730 38.019 38.460 0.480 0.000 0.976 230 Y HN 0.329 nan 8.280 nan 0.000 0.520 231 A N -0.081 123.093 122.820 0.589 0.000 1.877 231 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 231 A C 2.197 180.126 177.584 0.575 0.000 1.186 231 A CA 1.760 54.125 52.037 0.547 0.000 0.620 231 A CB -1.149 17.897 19.000 0.076 0.000 0.822 231 A HN 0.430 nan 8.150 nan 0.000 0.443 232 L N -0.486 121.045 121.223 0.513 0.000 1.990 232 L HA -0.183 4.157 4.340 -0.000 0.000 0.213 232 L C 2.312 179.358 176.870 0.293 0.000 1.072 232 L CA 2.395 57.471 54.840 0.393 0.000 0.755 232 L CB -0.711 41.484 42.059 0.226 0.000 0.889 232 L HN 0.415 nan 8.230 nan 0.000 0.432 233 L N -0.828 120.544 121.223 0.249 0.000 1.971 233 L HA -0.256 4.084 4.340 -0.000 0.000 0.215 233 L C 2.361 179.415 176.870 0.308 0.000 1.072 233 L CA 2.758 57.746 54.840 0.247 0.000 0.758 233 L CB -1.399 40.828 42.059 0.279 0.000 0.889 233 L HN 0.383 nan 8.230 nan 0.000 0.433 234 T N -1.330 113.444 114.554 0.366 0.000 2.699 234 T HA -0.277 4.073 4.350 -0.000 0.000 0.268 234 T C 1.720 176.598 174.700 0.296 0.000 1.036 234 T CA 2.084 64.385 62.100 0.336 0.000 1.147 234 T CB -0.606 68.397 68.868 0.224 0.000 0.862 234 T HN 0.461 nan 8.240 nan 0.000 0.446 235 Y N 0.983 121.413 120.300 0.217 0.000 2.384 235 Y HA -0.110 4.439 4.550 -0.000 0.000 0.289 235 Y C 2.243 178.219 175.900 0.127 0.000 1.152 235 Y CA 1.112 59.310 58.100 0.164 0.000 1.258 235 Y CB -0.350 38.187 38.460 0.127 0.000 0.979 235 Y HN 0.293 nan 8.280 nan 0.000 0.549 236 M N -1.651 118.087 119.600 0.229 0.000 2.299 236 M HA -0.048 4.431 4.480 -0.000 0.000 0.264 236 M C 1.940 178.427 176.300 0.312 0.000 1.095 236 M CA 1.087 56.440 55.300 0.089 0.000 1.165 236 M CB -0.341 32.119 32.600 -0.233 0.000 1.349 236 M HN 0.050 nan 8.290 nan 0.000 0.446 237 I N 1.418 122.152 120.570 0.272 0.000 2.091 237 I HA -0.320 3.850 4.170 -0.000 0.000 0.239 237 I C 2.865 179.104 176.117 0.202 0.000 1.061 237 I CA 1.678 63.118 61.300 0.233 0.000 1.317 237 I CB -0.780 37.335 38.000 0.192 0.000 1.031 237 I HN 0.324 nan 8.210 nan 0.000 0.401 238 A N -0.242 122.683 122.820 0.175 0.000 1.978 238 A HA -0.303 4.017 4.320 -0.000 0.000 0.220 238 A C 2.318 179.975 177.584 0.121 0.000 1.170 238 A CA 1.927 54.029 52.037 0.108 0.000 0.636 238 A CB -1.169 17.857 19.000 0.043 0.000 0.810 238 A HN 0.593 nan 8.150 nan 0.000 0.448 239 H N 0.592 119.722 119.070 0.100 0.000 2.421 239 H HA -0.077 4.479 4.556 -0.000 0.000 0.298 239 H C 1.641 177.048 175.328 0.130 0.000 1.087 239 H CA 1.829 57.950 56.048 0.122 0.000 1.330 239 H CB -0.022 29.854 29.762 0.189 0.000 1.388 239 H HN 0.613 nan 8.280 nan 0.000 0.526 240 I N -0.186 120.525 120.570 0.235 0.000 3.860 240 I HA 0.064 4.234 4.170 -0.000 0.000 0.319 240 I C 1.108 177.239 176.117 0.023 0.000 1.279 240 I CA 0.727 62.085 61.300 0.097 0.000 1.220 240 I CB 0.219 38.293 38.000 0.124 0.000 1.027 240 I HN 0.063 nan 8.210 nan 0.000 0.428 241 T N -1.818 112.756 114.554 0.034 0.000 3.275 241 T HA 0.435 4.785 4.350 -0.000 0.000 0.265 241 T C 1.294 175.986 174.700 -0.014 0.000 0.978 241 T CA 0.072 62.174 62.100 0.004 0.000 0.923 241 T CB -0.124 68.753 68.868 0.015 0.000 1.126 241 T HN 0.514 nan 8.240 nan 0.000 0.538 242 G N 1.441 110.217 108.800 -0.040 0.000 2.402 242 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.300 242 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.300 242 G C -0.040 174.840 174.900 -0.034 0.000 0.987 242 G CA 0.966 46.035 45.100 -0.052 0.000 0.881 242 G HN 0.675 nan 8.290 nan 0.000 0.512 243 L N -1.958 119.254 121.223 -0.018 0.000 2.391 243 L HA 0.816 5.156 4.340 -0.000 0.000 0.266 243 L C 0.299 177.157 176.870 -0.019 0.000 1.035 243 L CA -1.266 53.568 54.840 -0.010 0.000 0.877 243 L CB 1.464 43.529 42.059 0.009 0.000 1.504 243 L HN 0.080 nan 8.230 nan 0.000 0.503 244 K N 0.453 120.839 120.400 -0.024 0.000 2.443 244 K HA 0.420 4.739 4.320 -0.000 0.000 0.252 244 K C -2.646 173.912 176.600 -0.070 0.000 0.933 244 K CA -1.742 54.515 56.287 -0.050 0.000 0.792 244 K CB 1.544 34.026 32.500 -0.029 0.000 1.185 244 K HN 0.084 nan 8.250 nan 0.000 0.425 245 P HA -0.085 nan 4.420 nan 0.000 0.262 245 P C -0.091 177.175 177.300 -0.055 0.000 1.182 245 P CA 0.315 63.302 63.100 -0.188 0.000 0.761 245 P CB 0.899 32.281 31.700 -0.531 0.000 0.795 246 G N 2.389 111.187 108.800 -0.004 0.000 2.529 246 G HA2 0.152 4.112 3.960 -0.000 0.000 0.220 246 G HA3 0.152 4.112 3.960 -0.000 0.000 0.220 246 G C -0.516 174.418 174.900 0.057 0.000 1.976 246 G CA 0.259 45.377 45.100 0.030 0.000 0.789 246 G HN 0.396 nan 8.290 nan 0.000 0.695 247 D N -1.295 119.133 120.400 0.046 0.000 2.547 247 D HA 0.570 5.210 4.640 -0.000 0.000 0.231 247 D C -1.762 174.596 176.300 0.097 0.000 1.099 247 D CA -0.467 53.579 54.000 0.076 0.000 0.901 247 D CB 2.679 43.491 40.800 0.020 0.000 1.478 247 D HN 0.068 nan 8.370 nan 0.000 0.471 248 F N 1.199 121.176 119.950 0.045 0.000 2.482 248 F HA 0.582 5.108 4.527 -0.000 0.000 0.331 248 F C -1.035 174.819 175.800 0.091 0.000 1.115 248 F CA -0.776 57.251 58.000 0.045 0.000 0.955 248 F CB 0.887 39.926 39.000 0.064 0.000 1.136 248 F HN 0.100 nan 8.300 nan 0.000 0.452 249 I N 5.085 125.780 120.570 0.208 0.000 2.466 249 I HA 0.213 4.383 4.170 -0.000 0.000 0.289 249 I C -0.808 175.531 176.117 0.370 0.000 1.026 249 I CA -0.415 61.031 61.300 0.243 0.000 1.078 249 I CB 1.790 39.799 38.000 0.015 0.000 1.249 249 I HN 0.555 nan 8.210 nan 0.000 0.429 250 H N 5.250 124.527 119.070 0.345 0.000 2.683 250 H HA 0.438 4.993 4.556 -0.000 0.000 0.270 250 H C -0.847 174.562 175.328 0.136 0.000 1.201 250 H CA -0.462 55.761 56.048 0.292 0.000 1.277 250 H CB 0.626 30.584 29.762 0.327 0.000 1.400 250 H HN 0.603 nan 8.280 nan 0.000 0.504 251 T N 4.907 119.554 114.554 0.156 0.000 2.889 251 T HA 0.283 4.633 4.350 -0.000 0.000 0.291 251 T C -0.494 174.109 174.700 -0.162 0.000 0.995 251 T CA -0.503 61.622 62.100 0.042 0.000 1.092 251 T CB 1.116 70.120 68.868 0.227 0.000 0.954 251 T HN 0.251 nan 8.240 nan 0.000 0.506 252 L N 1.227 122.308 121.223 -0.236 0.000 2.409 252 L HA 0.651 4.990 4.340 -0.000 0.000 0.262 252 L C 0.883 177.594 176.870 -0.265 0.000 0.992 252 L CA -0.262 54.369 54.840 -0.348 0.000 0.817 252 L CB 1.734 43.602 42.059 -0.318 0.000 1.350 252 L HN 0.789 nan 8.230 nan 0.000 0.411 253 G N 0.131 108.788 108.800 -0.238 0.000 2.618 253 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.222 253 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.222 253 G C -0.379 174.704 174.900 0.305 0.000 1.520 253 G CA 0.195 45.361 45.100 0.110 0.000 0.930 253 G HN 0.537 nan 8.290 nan 0.000 0.547 254 D N 1.482 121.957 120.400 0.125 0.000 2.479 254 D HA 0.531 5.171 4.640 -0.000 0.000 0.218 254 D C 0.143 176.316 176.300 -0.211 0.000 1.131 254 D CA -0.431 53.593 54.000 0.040 0.000 0.916 254 D CB 0.456 41.244 40.800 -0.020 0.000 1.022 254 D HN 0.306 nan 8.370 nan 0.000 0.515 255 A N 4.061 126.808 122.820 -0.123 0.000 2.366 255 A HA 0.589 4.909 4.320 -0.000 0.000 0.272 255 A C -0.484 177.038 177.584 -0.104 0.000 1.135 255 A CA -0.276 51.654 52.037 -0.178 0.000 0.804 255 A CB 0.228 19.190 19.000 -0.062 0.000 1.064 255 A HN 0.785 nan 8.150 nan 0.000 0.499 256 H N -0.080 119.012 119.070 0.036 0.000 2.990 256 H HA 0.767 5.323 4.556 -0.000 0.000 0.343 256 H C -1.471 173.863 175.328 0.010 0.000 1.270 256 H CA -1.699 54.339 56.048 -0.015 0.000 1.118 256 H CB 0.469 30.169 29.762 -0.103 0.000 1.861 256 H HN 0.340 nan 8.280 nan 0.000 0.544 257 I N 1.396 122.044 120.570 0.130 0.000 2.545 257 I HA 0.248 4.418 4.170 -0.000 0.000 0.292 257 I C -0.902 175.224 176.117 0.015 0.000 1.040 257 I CA -0.924 60.445 61.300 0.115 0.000 1.068 257 I CB 1.265 39.315 38.000 0.084 0.000 1.251 257 I HN 0.614 nan 8.210 nan 0.000 0.424 258 Y N 4.945 125.297 120.300 0.086 0.000 2.313 258 Y HA 0.159 4.709 4.550 -0.000 0.000 0.332 258 Y C 1.241 177.225 175.900 0.140 0.000 1.071 258 Y CA -0.410 57.770 58.100 0.134 0.000 1.169 258 Y CB 0.996 39.630 38.460 0.291 0.000 1.192 258 Y HN 0.369 nan 8.280 nan 0.000 0.487 259 L N 2.157 123.466 121.223 0.143 0.000 2.054 259 L HA -0.357 3.983 4.340 -0.000 0.000 0.220 259 L C 1.888 178.805 176.870 0.078 0.000 1.081 259 L CA 1.857 56.745 54.840 0.080 0.000 0.780 259 L CB -0.813 41.268 42.059 0.038 0.000 0.893 259 L HN 0.758 nan 8.230 nan 0.000 0.438 260 N N -1.964 116.775 118.700 0.064 0.000 2.416 260 N HA -0.108 4.632 4.740 -0.000 0.000 0.215 260 N C 0.934 176.348 175.510 -0.159 0.000 1.208 260 N CA 0.482 53.500 53.050 -0.053 0.000 0.834 260 N CB -0.253 38.168 38.487 -0.110 0.000 1.072 260 N HN 0.547 nan 8.380 nan 0.000 0.472 261 H N -1.220 117.895 119.070 0.075 0.000 3.400 261 H HA 0.310 4.865 4.556 -0.000 0.000 0.251 261 H C 1.330 176.692 175.328 0.057 0.000 1.040 261 H CA -0.379 55.713 56.048 0.073 0.000 1.175 261 H CB 0.538 30.372 29.762 0.121 0.000 1.487 261 H HN -0.035 nan 8.280 nan 0.000 0.505 262 I N 1.419 122.082 120.570 0.155 0.000 2.065 262 I HA -0.339 3.830 4.170 -0.000 0.000 0.236 262 I C 2.203 178.360 176.117 0.066 0.000 1.028 262 I CA 1.652 63.006 61.300 0.091 0.000 1.299 262 I CB -0.324 37.708 38.000 0.054 0.000 1.015 262 I HN 0.281 nan 8.210 nan 0.000 0.396 263 E N -0.056 120.171 120.200 0.045 0.000 2.065 263 E HA -0.226 4.124 4.350 -0.000 0.000 0.201 263 E C 0.188 176.812 176.600 0.040 0.000 1.016 263 E CA 2.099 58.518 56.400 0.032 0.000 0.818 263 E CB -2.206 27.505 29.700 0.017 0.000 0.749 263 E HN 0.413 nan 8.360 nan 0.000 0.453 264 P HA -0.125 nan 4.420 nan 0.000 0.215 264 P C 1.793 179.137 177.300 0.073 0.000 1.153 264 P CA 1.066 64.203 63.100 0.062 0.000 0.853 264 P CB -0.132 31.616 31.700 0.080 0.000 0.788 265 L N -0.764 120.511 121.223 0.087 0.000 2.056 265 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 265 L C 2.394 179.285 176.870 0.036 0.000 1.078 265 L CA 1.490 56.371 54.840 0.069 0.000 0.749 265 L CB -0.772 41.328 42.059 0.069 0.000 0.901 265 L HN -0.022 nan 8.230 nan 0.000 0.433 266 K N 0.361 120.781 120.400 0.032 0.000 2.074 266 K HA -0.184 4.135 4.320 -0.000 0.000 0.209 266 K C 2.004 178.616 176.600 0.020 0.000 1.048 266 K CA 1.490 57.787 56.287 0.018 0.000 0.926 266 K CB -0.342 32.168 32.500 0.017 0.000 0.713 266 K HN 0.354 nan 8.250 nan 0.000 0.444 267 I N 1.076 121.663 120.570 0.030 0.000 2.202 267 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 267 I C 2.811 178.953 176.117 0.043 0.000 1.091 267 I CA 0.993 62.313 61.300 0.033 0.000 1.368 267 I CB -0.320 37.701 38.000 0.036 0.000 1.058 267 I HN 0.231 nan 8.210 nan 0.000 0.410 268 Q N 0.997 120.828 119.800 0.051 0.000 2.248 268 Q HA -0.217 4.123 4.340 -0.000 0.000 0.208 268 Q C 2.338 178.357 176.000 0.032 0.000 0.984 268 Q CA 1.442 57.280 55.803 0.059 0.000 0.875 268 Q CB -0.004 28.782 28.738 0.080 0.000 0.910 268 Q HN 0.562 nan 8.270 nan 0.000 0.433 269 L N -0.086 121.145 121.223 0.012 0.000 1.994 269 L HA -0.243 4.097 4.340 -0.000 0.000 0.208 269 L C 2.452 179.320 176.870 -0.004 0.000 1.071 269 L CA 1.410 56.244 54.840 -0.010 0.000 0.745 269 L CB -0.392 41.657 42.059 -0.016 0.000 0.892 269 L HN 0.251 nan 8.230 nan 0.000 0.431 270 Q N -0.030 119.778 119.800 0.014 0.000 2.133 270 Q HA -0.155 4.185 4.340 -0.000 0.000 0.208 270 Q C 0.599 176.623 176.000 0.040 0.000 0.991 270 Q CA 1.176 56.992 55.803 0.022 0.000 0.867 270 Q CB -0.205 28.550 28.738 0.028 0.000 0.911 270 Q HN 0.398 nan 8.270 nan 0.000 0.417 271 R N 1.219 121.759 120.500 0.067 0.000 2.811 271 R HA 0.064 4.403 4.340 -0.000 0.000 0.265 271 R C -0.202 176.073 176.300 -0.041 0.000 1.026 271 R CA 0.482 56.653 56.100 0.117 0.000 1.142 271 R CB 0.205 30.580 30.300 0.124 0.000 1.027 271 R HN 0.179 nan 8.270 nan 0.000 0.465 272 E N 1.903 122.054 120.200 -0.083 0.000 2.199 272 E HA 0.250 4.600 4.350 -0.000 0.000 0.265 272 E C -2.369 174.039 176.600 -0.320 0.000 0.882 272 E CA -2.285 54.024 56.400 -0.153 0.000 0.759 272 E CB 2.048 31.723 29.700 -0.041 0.000 1.148 272 E HN 0.287 nan 8.360 nan 0.000 0.412 273 P HA -0.055 nan 4.420 nan 0.000 0.263 273 P C -0.520 176.562 177.300 -0.364 0.000 1.175 273 P CA 0.322 63.119 63.100 -0.505 0.000 0.761 273 P CB 0.535 31.726 31.700 -0.848 0.000 0.794 274 R N 4.016 124.359 120.500 -0.261 0.000 2.782 274 R HA 0.563 4.903 4.340 -0.000 0.000 0.258 274 R C -2.283 174.036 176.300 0.031 0.000 1.055 274 R CA -2.402 53.656 56.100 -0.070 0.000 1.065 274 R CB -0.496 29.793 30.300 -0.018 0.000 1.172 274 R HN 0.268 nan 8.270 nan 0.000 0.510 275 P HA 0.003 nan 4.420 nan 0.000 0.263 275 P C -0.502 176.903 177.300 0.174 0.000 1.195 275 P CA 0.193 63.364 63.100 0.118 0.000 0.762 275 P CB 0.135 31.890 31.700 0.093 0.000 0.799 276 F N 5.229 125.263 119.950 0.140 0.000 2.545 276 F HA 0.105 4.631 4.527 -0.000 0.000 0.348 276 F C -1.119 174.737 175.800 0.094 0.000 1.163 276 F CA -1.507 56.565 58.000 0.120 0.000 1.331 276 F CB -1.085 37.953 39.000 0.062 0.000 1.138 276 F HN 0.327 nan 8.300 nan 0.000 0.602 277 P HA 0.135 nan 4.420 nan 0.000 0.285 277 P C -1.352 175.990 177.300 0.070 0.000 1.282 277 P CA -0.226 62.959 63.100 0.141 0.000 0.778 277 P CB 0.438 32.111 31.700 -0.045 0.000 1.222 278 K N -0.570 119.806 120.400 -0.039 0.000 2.690 278 K HA 0.328 4.647 4.320 -0.000 0.000 0.264 278 K C -1.388 175.084 176.600 -0.215 0.000 1.040 278 K CA -0.592 55.650 56.287 -0.076 0.000 0.946 278 K CB 0.685 33.186 32.500 0.001 0.000 1.268 278 K HN 0.192 nan 8.250 nan 0.000 0.473 279 L N 3.192 124.161 121.223 -0.424 0.000 2.349 279 L HA 0.477 4.817 4.340 -0.000 0.000 0.275 279 L C -0.643 176.082 176.870 -0.242 0.000 1.115 279 L CA 0.320 54.843 54.840 -0.528 0.000 0.820 279 L CB 0.905 42.303 42.059 -1.102 0.000 1.135 279 L HN 0.622 nan 8.230 nan 0.000 0.445 280 R N 4.684 125.096 120.500 -0.146 0.000 2.451 280 R HA 0.511 4.851 4.340 -0.000 0.000 0.307 280 R C -1.332 174.895 176.300 -0.123 0.000 0.965 280 R CA -0.741 55.316 56.100 -0.072 0.000 0.865 280 R CB 0.878 31.154 30.300 -0.040 0.000 1.174 280 R HN 0.686 nan 8.270 nan 0.000 0.455 281 I N 7.221 127.684 120.570 -0.177 0.000 2.260 281 I HA 0.059 4.229 4.170 -0.000 0.000 0.297 281 I C 0.591 176.579 176.117 -0.216 0.000 1.143 281 I CA -0.273 60.788 61.300 -0.399 0.000 1.271 281 I CB 0.866 38.487 38.000 -0.633 0.000 1.461 281 I HN 0.557 nan 8.210 nan 0.000 0.530 282 L N 4.556 125.681 121.223 -0.164 0.000 3.499 282 L HA 0.287 4.626 4.340 -0.000 0.000 0.265 282 L C 0.621 177.466 176.870 -0.042 0.000 1.324 282 L CA 0.542 55.342 54.840 -0.068 0.000 1.067 282 L CB -1.157 40.878 42.059 -0.041 0.000 1.487 282 L HN 0.583 nan 8.230 nan 0.000 0.415 283 R N 0.179 120.663 120.500 -0.026 0.000 3.033 283 R HA 0.245 4.585 4.340 -0.000 0.000 0.284 283 R C -1.659 174.720 176.300 0.133 0.000 0.997 283 R CA -0.802 55.316 56.100 0.029 0.000 0.851 283 R CB 1.121 31.424 30.300 0.005 0.000 1.297 283 R HN 0.173 nan 8.270 nan 0.000 0.518 284 K N 2.843 123.317 120.400 0.124 0.000 2.265 284 K HA 0.478 4.798 4.320 -0.000 0.000 0.267 284 K C -0.992 175.668 176.600 0.101 0.000 0.994 284 K CA -0.324 56.058 56.287 0.159 0.000 0.860 284 K CB 1.290 33.820 32.500 0.050 0.000 1.099 284 K HN 0.406 nan 8.250 nan 0.000 0.448 285 V N 2.293 122.294 119.914 0.144 0.000 3.158 285 V HA 0.446 4.566 4.120 -0.000 0.000 0.311 285 V C 0.054 176.096 176.094 -0.087 0.000 1.181 285 V CA -0.780 61.491 62.300 -0.048 0.000 1.054 285 V CB 1.943 33.604 31.823 -0.270 0.000 1.085 285 V HN 0.855 nan 8.190 nan 0.000 0.446 286 E N -0.877 119.236 120.200 -0.145 0.000 2.633 286 E HA 0.209 4.559 4.350 -0.000 0.000 0.214 286 E C -0.009 176.515 176.600 -0.127 0.000 0.898 286 E CA -0.227 56.106 56.400 -0.111 0.000 1.422 286 E CB 0.897 30.549 29.700 -0.079 0.000 1.398 286 E HN 0.368 nan 8.360 nan 0.000 0.752 287 K N 1.593 121.886 120.400 -0.179 0.000 2.339 287 K HA 0.237 4.557 4.320 -0.000 0.000 0.264 287 K C 0.617 177.068 176.600 -0.247 0.000 0.986 287 K CA -0.409 55.786 56.287 -0.152 0.000 0.866 287 K CB 1.372 33.811 32.500 -0.102 0.000 1.103 287 K HN 0.040 nan 8.250 nan 0.000 0.441 288 I N 2.940 123.420 120.570 -0.150 0.000 2.479 288 I HA -0.248 3.922 4.170 -0.000 0.000 0.258 288 I C 0.949 177.083 176.117 0.030 0.000 1.165 288 I CA 1.754 63.026 61.300 -0.047 0.000 1.422 288 I CB 0.152 38.221 38.000 0.115 0.000 1.087 288 I HN 0.576 nan 8.210 nan 0.000 0.441 289 D N -0.039 120.353 120.400 -0.012 0.000 2.339 289 D HA -0.028 4.612 4.640 -0.000 0.000 0.217 289 D C 0.715 177.032 176.300 0.029 0.000 1.050 289 D CA 0.369 54.396 54.000 0.045 0.000 0.856 289 D CB 0.188 41.010 40.800 0.037 0.000 0.922 289 D HN 0.440 nan 8.370 nan 0.000 0.518 290 D N -0.752 119.614 120.400 -0.057 0.000 2.407 290 D HA 0.017 4.657 4.640 -0.000 0.000 0.208 290 D C 0.203 176.521 176.300 0.029 0.000 1.083 290 D CA -0.213 53.765 54.000 -0.037 0.000 0.844 290 D CB 0.060 40.804 40.800 -0.093 0.000 0.967 290 D HN 0.008 nan 8.370 nan 0.000 0.506 291 F N 2.841 122.840 119.950 0.080 0.000 2.452 291 F HA -0.021 4.506 4.527 -0.000 0.000 0.358 291 F C 1.282 177.156 175.800 0.124 0.000 1.141 291 F CA 0.062 58.124 58.000 0.105 0.000 1.004 291 F CB -0.363 38.747 39.000 0.183 0.000 1.046 291 F HN -0.381 nan 8.300 nan 0.000 0.575 292 K N 2.614 123.180 120.400 0.275 0.000 2.154 292 K HA 0.439 4.759 4.320 -0.000 0.000 0.264 292 K C 1.186 177.920 176.600 0.223 0.000 1.008 292 K CA 0.048 56.448 56.287 0.189 0.000 0.937 292 K CB 0.915 33.483 32.500 0.115 0.000 1.002 292 K HN 0.521 nan 8.250 nan 0.000 0.469 293 A N 2.733 125.635 122.820 0.137 0.000 1.859 293 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 293 A C 0.996 178.674 177.584 0.157 0.000 1.209 293 A CA 1.918 54.008 52.037 0.088 0.000 0.639 293 A CB -0.747 18.254 19.000 0.002 0.000 0.835 293 A HN 0.821 nan 8.150 nan 0.000 0.450 294 E N 0.831 121.098 120.200 0.112 0.000 2.888 294 E HA 0.181 4.531 4.350 -0.000 0.000 0.271 294 E C -0.598 176.068 176.600 0.110 0.000 1.527 294 E CA 0.432 56.897 56.400 0.108 0.000 1.700 294 E CB -0.413 29.324 29.700 0.062 0.000 1.410 294 E HN 0.469 nan 8.360 nan 0.000 0.445 295 D N -0.060 120.439 120.400 0.167 0.000 2.479 295 D HA 0.144 4.784 4.640 -0.000 0.000 0.218 295 D C -0.739 175.356 176.300 -0.341 0.000 1.177 295 D CA -0.027 53.931 54.000 -0.069 0.000 0.830 295 D CB 0.277 41.014 40.800 -0.107 0.000 1.014 295 D HN 0.139 nan 8.370 nan 0.000 0.503 296 F N 0.533 120.479 119.950 -0.007 0.000 2.563 296 F HA 0.477 5.003 4.527 -0.000 0.000 0.316 296 F C 0.071 175.891 175.800 0.033 0.000 1.076 296 F CA -1.053 56.945 58.000 -0.002 0.000 0.921 296 F CB 1.921 40.954 39.000 0.055 0.000 1.209 296 F HN -0.428 nan 8.300 nan 0.000 0.462 297 Q N 2.657 122.542 119.800 0.142 0.000 2.444 297 Q HA 0.436 4.776 4.340 -0.000 0.000 0.251 297 Q C -1.605 174.364 176.000 -0.051 0.000 0.939 297 Q CA -0.230 55.613 55.803 0.067 0.000 0.740 297 Q CB 0.768 29.524 28.738 0.029 0.000 1.308 297 Q HN 0.484 nan 8.270 nan 0.000 0.461 298 I N 3.263 123.759 120.570 -0.123 0.000 2.533 298 I HA 0.186 4.356 4.170 -0.000 0.000 0.284 298 I C 0.036 176.081 176.117 -0.121 0.000 1.109 298 I CA 0.447 61.559 61.300 -0.314 0.000 1.412 298 I CB 0.626 38.260 38.000 -0.609 0.000 1.396 298 I HN 0.721 nan 8.210 nan 0.000 0.543 299 E N 3.124 123.269 120.200 -0.092 0.000 2.292 299 E HA 0.557 4.907 4.350 -0.000 0.000 0.272 299 E C 0.206 176.830 176.600 0.039 0.000 0.881 299 E CA -0.528 55.871 56.400 -0.002 0.000 0.754 299 E CB 2.022 31.720 29.700 -0.002 0.000 1.201 299 E HN 0.773 nan 8.360 nan 0.000 0.425 300 G N 1.887 110.738 108.800 0.085 0.000 2.130 300 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.216 300 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.216 300 G C -0.932 174.081 174.900 0.189 0.000 0.999 300 G CA -0.264 44.902 45.100 0.110 0.000 0.686 300 G HN 0.422 nan 8.290 nan 0.000 0.515 301 Y N 1.741 122.054 120.300 0.021 0.000 2.504 301 Y HA 0.572 5.122 4.550 -0.000 0.000 0.339 301 Y C 0.061 175.990 175.900 0.048 0.000 0.974 301 Y CA -1.840 56.280 58.100 0.034 0.000 1.232 301 Y CB 0.507 38.961 38.460 -0.010 0.000 1.108 301 Y HN 0.242 nan 8.280 nan 0.000 0.509 302 N N 8.555 127.158 118.700 -0.160 0.000 2.690 302 N HA 0.299 5.039 4.740 -0.000 0.000 0.255 302 N C -3.253 172.139 175.510 -0.198 0.000 1.195 302 N CA -1.493 51.449 53.050 -0.181 0.000 0.790 302 N CB 1.599 40.060 38.487 -0.044 0.000 1.216 302 N HN 0.308 nan 8.380 nan 0.000 0.528 303 P HA 0.286 nan 4.420 nan 0.000 0.287 303 P C -0.612 176.716 177.300 0.048 0.000 1.296 303 P CA -0.172 62.824 63.100 -0.174 0.000 0.811 303 P CB 1.528 33.031 31.700 -0.328 0.000 1.211 304 H N -0.604 118.419 119.070 -0.079 0.000 2.547 304 H HA 0.214 4.770 4.556 -0.000 0.000 0.362 304 H C -1.701 173.607 175.328 -0.032 0.000 1.181 304 H CA -1.581 54.440 56.048 -0.046 0.000 1.376 304 H CB -0.012 29.736 29.762 -0.024 0.000 1.488 304 H HN 0.301 nan 8.280 nan 0.000 0.583 305 P HA -0.135 nan 4.420 nan 0.000 0.268 305 P C 0.087 177.421 177.300 0.056 0.000 1.189 305 P CA 0.349 63.469 63.100 0.033 0.000 0.771 305 P CB 0.319 32.023 31.700 0.006 0.000 0.822 306 T N -0.453 114.125 114.554 0.041 0.000 2.589 306 T HA 0.238 4.588 4.350 -0.000 0.000 0.342 306 T C 0.336 175.062 174.700 0.044 0.000 1.044 306 T CA 0.123 62.250 62.100 0.045 0.000 1.020 306 T CB -0.076 68.804 68.868 0.019 0.000 1.070 306 T HN 0.185 nan 8.240 nan 0.000 0.524 307 I N 0.335 120.929 120.570 0.040 0.000 2.628 307 I HA 0.196 4.366 4.170 -0.000 0.000 0.271 307 I C -0.335 175.801 176.117 0.032 0.000 1.237 307 I CA -0.512 60.815 61.300 0.045 0.000 1.036 307 I CB 1.411 39.456 38.000 0.076 0.000 1.285 307 I HN 0.490 nan 8.210 nan 0.000 0.500 308 K N 6.404 126.806 120.400 0.004 0.000 2.402 308 K HA 0.252 4.572 4.320 -0.000 0.000 0.279 308 K C -0.405 176.197 176.600 0.004 0.000 1.082 308 K CA 0.469 56.747 56.287 -0.015 0.000 1.080 308 K CB 0.336 32.813 32.500 -0.037 0.000 0.899 308 K HN 0.495 nan 8.250 nan 0.000 0.469 309 M N 3.493 123.114 119.600 0.036 0.000 2.047 309 M HA 0.051 4.531 4.480 -0.000 0.000 0.342 309 M C 0.105 176.434 176.300 0.047 0.000 1.058 309 M CA -0.561 54.804 55.300 0.108 0.000 0.991 309 M CB 0.928 33.722 32.600 0.323 0.000 1.474 309 M HN 0.672 nan 8.290 nan 0.000 0.419 310 E N 0.000 120.127 120.200 -0.121 0.000 2.725 310 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 310 E CA 0.000 56.315 56.400 -0.142 0.000 0.976 310 E CB 0.000 29.574 29.700 -0.210 0.000 0.812 310 E HN 0.000 nan 8.360 nan 0.000 0.440