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 3ob7_1_E DATA FIRST_RESID 26 DATA SEQUENCE PPHGELQYLG QIQHILRCGV RKDDRTGTGT LSVFGMQARY SLRDEFPLLT DATA SEQUENCE TKRVFWKGVL EELLWFIKGS TNAKELSSKG VKIWDANGSR DFLDSLGFST DATA SEQUENCE REEGDLGPVY GFQWRHFGAE YRDMESDYSG QGVDQLQKVI DTIKTNPDDR DATA SEQUENCE RIIMCAWNPR DLPLMALPPC HALCQFYVVN SELSCQLYQR SGDMGLGVPF DATA SEQUENCE NIASYALLTY MIAHITGLKP GDFIHTLGDA HIYLNHIEPL KIQLQREPRP DATA SEQUENCE FPKLRILRKV EKIDDFKAED FQIEGYNPHP 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 0.000 177.349 177.300 0.082 0.000 1.155 26 P CA 0.000 63.134 63.100 0.057 0.000 0.800 26 P CB 0.000 31.733 31.700 0.055 0.000 0.726 27 P HA 0.076 nan 4.420 nan 0.000 0.260 27 P C 0.070 177.476 177.300 0.176 0.000 1.651 27 P CA -0.061 63.109 63.100 0.117 0.000 1.139 27 P CB 0.298 32.050 31.700 0.087 0.000 1.756 28 H N 2.350 121.492 119.070 0.120 0.000 3.188 28 H HA -0.129 4.426 4.556 -0.001 0.000 0.255 28 H C 1.702 177.175 175.328 0.241 0.000 0.815 28 H CA 1.402 57.551 56.048 0.167 0.000 1.436 28 H CB 0.220 30.051 29.762 0.115 0.000 1.378 28 H HN 0.617 nan 8.280 nan 0.000 0.510 29 G N 4.091 113.114 108.800 0.372 0.000 2.485 29 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.221 29 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.221 29 G C 1.400 176.756 174.900 0.760 0.000 1.115 29 G CA 0.794 46.213 45.100 0.531 0.000 0.751 29 G HN 0.753 nan 8.290 nan 0.000 0.567 30 E N -0.087 120.660 120.200 0.911 0.000 2.208 30 E HA -0.010 4.339 4.350 -0.001 0.000 0.193 30 E C 2.447 179.310 176.600 0.439 0.000 0.988 30 E CA 0.086 56.837 56.400 0.586 0.000 0.828 30 E CB -0.149 29.632 29.700 0.135 0.000 0.763 30 E HN 0.511 nan 8.360 nan 0.000 0.478 31 L N 0.689 122.120 121.223 0.347 0.000 2.043 31 L HA -0.246 4.094 4.340 -0.001 0.000 0.212 31 L C 2.583 179.599 176.870 0.243 0.000 1.075 31 L CA 1.204 56.182 54.840 0.229 0.000 0.752 31 L CB -0.615 41.549 42.059 0.175 0.000 0.891 31 L HN 0.193 nan 8.230 nan 0.000 0.432 32 Q N -1.033 118.936 119.800 0.282 0.000 2.376 32 Q HA -0.250 4.089 4.340 -0.001 0.000 0.211 32 Q C 1.855 178.030 176.000 0.292 0.000 0.986 32 Q CA 1.829 57.756 55.803 0.206 0.000 0.886 32 Q CB -0.094 28.710 28.738 0.109 0.000 0.927 32 Q HN 0.621 nan 8.270 nan 0.000 0.457 33 Y N -0.110 120.372 120.300 0.303 0.000 2.266 33 Y HA -0.036 4.514 4.550 -0.000 0.000 0.294 33 Y C 1.915 177.933 175.900 0.198 0.000 1.127 33 Y CA 0.506 58.787 58.100 0.302 0.000 1.140 33 Y CB -0.070 38.598 38.460 0.347 0.000 1.071 33 Y HN -0.081 nan 8.280 nan 0.000 0.525 34 L N -0.069 121.272 121.223 0.196 0.000 1.976 34 L HA -0.144 4.196 4.340 -0.001 0.000 0.209 34 L C 2.655 179.533 176.870 0.013 0.000 1.071 34 L CA 1.517 56.394 54.840 0.063 0.000 0.746 34 L CB -1.343 40.801 42.059 0.141 0.000 0.890 34 L HN 0.427 nan 8.230 nan 0.000 0.432 35 G N -0.973 107.863 108.800 0.060 0.000 2.516 35 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.221 35 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.221 35 G C 1.511 176.421 174.900 0.017 0.000 1.107 35 G CA 0.824 45.948 45.100 0.041 0.000 0.747 35 G HN 0.479 nan 8.290 nan 0.000 0.567 36 Q N -0.638 119.156 119.800 -0.010 0.000 2.250 36 Q HA 0.080 4.420 4.340 -0.001 0.000 0.200 36 Q C 2.240 178.217 176.000 -0.038 0.000 0.941 36 Q CA 0.247 56.029 55.803 -0.035 0.000 0.872 36 Q CB -0.029 28.689 28.738 -0.033 0.000 0.965 36 Q HN 0.373 nan 8.270 nan 0.000 0.480 37 I N 1.696 122.191 120.570 -0.126 0.000 2.400 37 I HA -0.193 3.977 4.170 -0.001 0.000 0.248 37 I C 2.011 178.124 176.117 -0.007 0.000 1.109 37 I CA 1.130 62.367 61.300 -0.105 0.000 1.425 37 I CB -0.863 37.023 38.000 -0.190 0.000 1.094 37 I HN 0.449 nan 8.210 nan 0.000 0.425 38 Q N -0.307 119.500 119.800 0.013 0.000 2.476 38 Q HA -0.191 4.148 4.340 -0.001 0.000 0.215 38 Q C 1.295 177.341 176.000 0.078 0.000 0.966 38 Q CA 1.127 56.952 55.803 0.037 0.000 0.976 38 Q CB -0.388 28.373 28.738 0.038 0.000 0.988 38 Q HN 0.563 nan 8.270 nan 0.000 0.526 39 H N -0.174 118.880 119.070 -0.027 0.000 2.381 39 H HA 0.259 4.815 4.556 -0.000 0.000 0.252 39 H C 1.467 176.783 175.328 -0.020 0.000 0.920 39 H CA 0.259 56.294 56.048 -0.022 0.000 1.100 39 H CB 0.086 29.832 29.762 -0.028 0.000 1.435 39 H HN 0.218 nan 8.280 nan 0.000 0.454 40 I N 1.129 121.694 120.570 -0.007 0.000 2.657 40 I HA -0.205 3.965 4.170 -0.001 0.000 0.261 40 I C 1.436 177.503 176.117 -0.083 0.000 1.212 40 I CA 0.987 62.251 61.300 -0.059 0.000 1.453 40 I CB -0.094 37.906 38.000 0.000 0.000 1.092 40 I HN 0.289 nan 8.210 nan 0.000 0.452 41 L N -0.281 120.902 121.223 -0.067 0.000 2.296 41 L HA 0.078 4.418 4.340 -0.001 0.000 0.193 41 L C 2.284 179.112 176.870 -0.070 0.000 1.123 41 L CA 0.383 55.192 54.840 -0.050 0.000 0.805 41 L CB -0.419 41.630 42.059 -0.017 0.000 1.004 41 L HN -0.071 nan 8.230 nan 0.000 0.478 42 R N -0.618 119.845 120.500 -0.062 0.000 2.362 42 R HA -0.038 4.301 4.340 -0.001 0.000 0.204 42 R C 0.010 176.251 176.300 -0.098 0.000 1.088 42 R CA 0.324 56.391 56.100 -0.055 0.000 1.121 42 R CB -0.168 30.122 30.300 -0.017 0.000 0.954 42 R HN 0.475 nan 8.270 nan 0.000 0.478 43 C N -3.026 116.166 119.300 -0.180 0.000 4.214 43 C HA 0.163 4.623 4.460 -0.001 0.000 0.336 43 C C 0.619 175.461 174.990 -0.247 0.000 2.348 43 C CA -0.735 58.145 59.018 -0.229 0.000 1.505 43 C CB 0.125 27.649 27.740 -0.361 0.000 2.638 43 C HN 0.462 nan 8.230 nan 0.000 0.514 44 G N 1.432 110.112 108.800 -0.200 0.000 2.356 44 G HA2 0.537 4.497 3.960 -0.001 0.000 0.298 44 G HA3 0.537 4.497 3.960 -0.001 0.000 0.298 44 G C 0.498 175.353 174.900 -0.076 0.000 1.145 44 G CA 0.525 45.542 45.100 -0.137 0.000 0.850 44 G HN 0.514 nan 8.290 nan 0.000 0.487 45 V N 1.433 121.316 119.914 -0.051 0.000 4.690 45 V HA 0.613 4.733 4.120 -0.001 0.000 0.267 45 V C 0.422 176.499 176.094 -0.028 0.000 1.088 45 V CA -0.646 61.634 62.300 -0.033 0.000 0.686 45 V CB -0.060 31.752 31.823 -0.020 0.000 1.152 45 V HN 0.669 nan 8.190 nan 0.000 0.353 46 R N -0.013 120.474 120.500 -0.022 0.000 2.659 46 R HA 0.432 4.772 4.340 -0.001 0.000 0.290 46 R C -0.841 175.447 176.300 -0.020 0.000 1.253 46 R CA -0.522 55.565 56.100 -0.023 0.000 1.010 46 R CB 1.739 32.026 30.300 -0.021 0.000 1.236 46 R HN 0.815 nan 8.270 nan 0.000 0.413 47 K N 0.860 121.248 120.400 -0.021 0.000 2.646 47 K HA 0.219 4.539 4.320 -0.001 0.000 0.270 47 K C 0.245 176.832 176.600 -0.021 0.000 1.026 47 K CA -0.541 55.734 56.287 -0.020 0.000 1.043 47 K CB 0.751 33.242 32.500 -0.015 0.000 1.383 47 K HN 0.302 nan 8.250 nan 0.000 0.513 48 D N -0.647 119.744 120.400 -0.016 0.000 2.130 48 D HA 0.082 4.722 4.640 -0.001 0.000 0.292 48 D C -0.618 175.678 176.300 -0.005 0.000 1.146 48 D CA 0.770 54.764 54.000 -0.009 0.000 0.883 48 D CB 0.267 41.064 40.800 -0.005 0.000 0.936 48 D HN 0.562 nan 8.370 nan 0.000 0.298 49 D N -2.277 118.128 120.400 0.008 0.000 3.058 49 D HA 0.039 4.678 4.640 -0.001 0.000 0.275 49 D C -0.410 175.908 176.300 0.031 0.000 1.089 49 D CA -0.433 53.586 54.000 0.030 0.000 0.722 49 D CB 0.444 41.281 40.800 0.062 0.000 1.454 49 D HN -0.121 nan 8.370 nan 0.000 0.453 50 R N 0.167 120.694 120.500 0.045 0.000 2.339 50 R HA 0.119 4.459 4.340 -0.001 0.000 0.199 50 R C 0.515 176.825 176.300 0.016 0.000 1.018 50 R CA 1.501 57.621 56.100 0.033 0.000 1.036 50 R CB -0.491 29.838 30.300 0.048 0.000 0.899 50 R HN 0.614 nan 8.270 nan 0.000 0.473 51 T N -5.304 109.257 114.554 0.013 0.000 3.781 51 T HA 0.192 4.542 4.350 -0.001 0.000 0.313 51 T C 0.316 175.014 174.700 -0.005 0.000 0.881 51 T CA 0.091 62.190 62.100 -0.003 0.000 0.935 51 T CB 0.374 69.234 68.868 -0.013 0.000 1.187 51 T HN 0.288 nan 8.240 nan 0.000 0.663 52 G N 0.229 109.033 108.800 0.007 0.000 2.767 52 G HA2 0.263 4.223 3.960 -0.001 0.000 0.686 52 G HA3 0.263 4.223 3.960 -0.001 0.000 0.686 52 G C 0.029 174.931 174.900 0.005 0.000 1.213 52 G CA -0.006 45.098 45.100 0.006 0.000 0.803 52 G HN 1.513 nan 8.290 nan 0.000 0.603 53 T N -0.468 114.098 114.554 0.020 0.000 5.369 53 T HA 0.482 4.832 4.350 -0.001 0.000 0.319 53 T C 1.583 176.323 174.700 0.066 0.000 1.141 53 T CA 1.529 63.642 62.100 0.020 0.000 0.436 53 T CB -1.349 67.498 68.868 -0.036 0.000 0.506 53 T HN 3.075 nan 8.240 nan 0.000 0.261 54 G N 2.167 110.992 108.800 0.041 0.000 3.106 54 G HA2 0.082 4.042 3.960 -0.001 0.000 0.352 54 G HA3 0.082 4.042 3.960 -0.001 0.000 0.352 54 G C -0.106 174.799 174.900 0.009 0.000 0.563 54 G CA 0.709 45.820 45.100 0.018 0.000 0.945 54 G HN 1.718 nan 8.290 nan 0.000 0.470 55 T N -0.974 113.552 114.554 -0.047 0.000 2.742 55 T HA 0.773 5.123 4.350 -0.001 0.000 0.282 55 T C -0.400 174.256 174.700 -0.073 0.000 1.025 55 T CA -0.971 61.056 62.100 -0.123 0.000 1.020 55 T CB 2.094 70.813 68.868 -0.249 0.000 1.317 55 T HN 0.974 nan 8.240 nan 0.000 0.538 56 L N 1.672 122.856 121.223 -0.064 0.000 2.502 56 L HA 0.450 4.789 4.340 -0.001 0.000 0.249 56 L C 0.156 177.026 176.870 -0.001 0.000 1.446 56 L CA -0.204 54.617 54.840 -0.032 0.000 0.887 56 L CB 0.783 42.820 42.059 -0.038 0.000 1.126 56 L HN 0.758 nan 8.230 nan 0.000 0.509 57 S N 0.301 116.012 115.700 0.018 0.000 2.563 57 S HA 0.441 4.911 4.470 -0.001 0.000 0.284 57 S C 0.298 174.923 174.600 0.043 0.000 1.331 57 S CA -0.129 58.100 58.200 0.049 0.000 1.047 57 S CB 0.909 64.135 63.200 0.044 0.000 0.859 57 S HN 0.199 nan 8.310 nan 0.000 0.514 58 V N 3.659 123.618 119.914 0.075 0.000 2.811 58 V HA 0.176 4.296 4.120 -0.001 0.000 0.266 58 V C -0.591 175.589 176.094 0.144 0.000 0.872 58 V CA -0.548 61.806 62.300 0.090 0.000 0.992 58 V CB -0.121 31.744 31.823 0.069 0.000 1.016 58 V HN 0.898 nan 8.190 nan 0.000 0.496 59 F N 3.455 123.398 119.950 -0.011 0.000 2.571 59 F HA 0.442 4.968 4.527 -0.001 0.000 0.390 59 F C 1.074 176.869 175.800 -0.008 0.000 1.043 59 F CA 1.739 59.729 58.000 -0.016 0.000 1.164 59 F CB 0.383 39.378 39.000 -0.007 0.000 1.049 59 F HN 0.707 nan 8.300 nan 0.000 0.552 60 G N 7.197 115.763 108.800 -0.391 0.000 3.035 60 G HA2 -0.101 3.859 3.960 -0.001 0.000 0.674 60 G HA3 -0.101 3.859 3.960 -0.001 0.000 0.674 60 G C -1.069 173.717 174.900 -0.190 0.000 1.159 60 G CA -0.567 44.303 45.100 -0.383 0.000 1.098 60 G HN 0.634 nan 8.290 nan 0.000 0.473 61 M N 0.981 120.470 119.600 -0.185 0.000 2.618 61 M HA 0.699 5.178 4.480 -0.001 0.000 0.281 61 M C -0.434 175.752 176.300 -0.190 0.000 1.267 61 M CA -0.841 54.364 55.300 -0.159 0.000 0.845 61 M CB 2.900 35.423 32.600 -0.129 0.000 1.732 61 M HN 0.557 nan 8.290 nan 0.000 0.461 62 Q N 0.918 120.605 119.800 -0.187 0.000 2.364 62 Q HA 0.697 5.037 4.340 -0.001 0.000 0.257 62 Q C -2.284 173.588 176.000 -0.215 0.000 0.956 62 Q CA -0.385 55.292 55.803 -0.209 0.000 0.924 62 Q CB 2.769 31.391 28.738 -0.194 0.000 1.413 62 Q HN 0.895 nan 8.270 nan 0.000 0.418 63 A N 3.361 126.028 122.820 -0.254 0.000 2.414 63 A HA 0.791 5.110 4.320 -0.001 0.000 0.306 63 A C -1.446 175.821 177.584 -0.528 0.000 1.054 63 A CA -0.674 51.136 52.037 -0.378 0.000 0.724 63 A CB 1.806 20.576 19.000 -0.384 0.000 1.267 63 A HN 0.684 nan 8.150 nan 0.000 0.418 64 R N 1.778 121.950 120.500 -0.547 0.000 2.310 64 R HA 0.558 4.897 4.340 -0.001 0.000 0.324 64 R C -1.986 174.051 176.300 -0.438 0.000 0.955 64 R CA -0.283 55.572 56.100 -0.408 0.000 0.830 64 R CB 0.634 30.792 30.300 -0.235 0.000 1.154 64 R HN 0.672 nan 8.270 nan 0.000 0.458 65 Y N 2.012 122.310 120.300 -0.003 0.000 2.328 65 Y HA 0.200 4.750 4.550 -0.001 0.000 0.333 65 Y C 0.372 176.249 175.900 -0.039 0.000 0.958 65 Y CA -0.657 57.440 58.100 -0.006 0.000 1.167 65 Y CB 2.122 40.596 38.460 0.024 0.000 1.151 65 Y HN 0.509 nan 8.280 nan 0.000 0.470 66 S N 4.577 120.316 115.700 0.065 0.000 2.488 66 S HA 0.197 4.667 4.470 -0.001 0.000 0.278 66 S C 0.472 175.062 174.600 -0.016 0.000 1.259 66 S CA -0.455 57.756 58.200 0.017 0.000 1.061 66 S CB 0.010 63.215 63.200 0.008 0.000 0.910 66 S HN 0.739 nan 8.310 nan 0.000 0.491 67 L N 4.863 126.099 121.223 0.021 0.000 2.685 67 L HA 0.304 4.643 4.340 -0.001 0.000 0.233 67 L C 0.831 177.738 176.870 0.062 0.000 1.173 67 L CA -0.118 54.761 54.840 0.065 0.000 0.961 67 L CB -0.395 41.727 42.059 0.104 0.000 1.217 67 L HN 0.516 nan 8.230 nan 0.000 0.478 68 R N 1.789 122.307 120.500 0.030 0.000 2.608 68 R HA 0.120 4.460 4.340 -0.001 0.000 0.277 68 R C -0.419 175.912 176.300 0.053 0.000 1.341 68 R CA -0.184 55.932 56.100 0.027 0.000 1.199 68 R CB -0.068 30.242 30.300 0.016 0.000 1.156 68 R HN 0.085 nan 8.270 nan 0.000 0.558 69 D N 1.800 122.257 120.400 0.095 0.000 3.062 69 D HA -0.123 4.516 4.640 -0.001 0.000 0.216 69 D C -0.855 175.513 176.300 0.114 0.000 1.097 69 D CA 1.350 55.413 54.000 0.105 0.000 0.858 69 D CB -0.639 40.201 40.800 0.068 0.000 1.092 69 D HN 0.850 nan 8.370 nan 0.000 0.438 70 E N -1.512 118.780 120.200 0.153 0.000 2.382 70 E HA 0.436 4.786 4.350 -0.001 0.000 0.280 70 E C -1.424 175.234 176.600 0.096 0.000 1.161 70 E CA -0.992 55.471 56.400 0.106 0.000 0.905 70 E CB 0.706 30.433 29.700 0.045 0.000 1.268 70 E HN -0.028 nan 8.360 nan 0.000 0.426 71 F N 1.908 121.755 119.950 -0.172 0.000 2.520 71 F HA 0.500 5.026 4.527 -0.001 0.000 0.322 71 F C -2.259 173.307 175.800 -0.391 0.000 1.103 71 F CA -2.491 55.336 58.000 -0.289 0.000 0.926 71 F CB 2.315 41.072 39.000 -0.405 0.000 1.154 71 F HN 0.219 nan 8.300 nan 0.000 0.453 72 P HA 0.081 nan 4.420 nan 0.000 0.226 72 P C -0.897 176.343 177.300 -0.099 0.000 1.783 72 P CA 0.209 62.881 63.100 -0.714 0.000 0.980 72 P CB 0.104 31.349 31.700 -0.758 0.000 1.967 73 L N 2.046 123.443 121.223 0.289 0.000 2.296 73 L HA 0.303 4.642 4.340 -0.001 0.000 0.286 73 L C 0.119 177.150 176.870 0.269 0.000 1.023 73 L CA -0.891 54.042 54.840 0.155 0.000 0.812 73 L CB 1.144 43.073 42.059 -0.216 0.000 1.223 73 L HN 0.063 nan 8.230 nan 0.000 0.421 74 L N 4.185 125.506 121.223 0.163 0.000 2.455 74 L HA 0.167 4.506 4.340 -0.001 0.000 0.272 74 L C 1.376 178.363 176.870 0.196 0.000 1.174 74 L CA 0.167 55.067 54.840 0.100 0.000 0.869 74 L CB 0.719 42.768 42.059 -0.017 0.000 1.130 74 L HN 0.836 nan 8.230 nan 0.000 0.474 75 T N -3.505 111.045 114.554 -0.006 0.000 3.031 75 T HA -0.102 4.248 4.350 -0.001 0.000 0.254 75 T C 1.746 176.328 174.700 -0.196 0.000 1.060 75 T CA 0.699 62.743 62.100 -0.094 0.000 1.135 75 T CB -0.203 68.545 68.868 -0.200 0.000 0.896 75 T HN 0.740 nan 8.240 nan 0.000 0.472 76 T N -0.328 114.196 114.554 -0.049 0.000 2.788 76 T HA 0.028 4.378 4.350 -0.001 0.000 0.268 76 T C 1.308 176.107 174.700 0.166 0.000 1.044 76 T CA 0.834 63.023 62.100 0.147 0.000 1.139 76 T CB -0.138 68.815 68.868 0.141 0.000 0.867 76 T HN 0.452 nan 8.240 nan 0.000 0.454 77 K N 0.958 121.421 120.400 0.105 0.000 2.522 77 K HA 0.407 4.726 4.320 -0.001 0.000 0.258 77 K C -0.474 176.185 176.600 0.098 0.000 0.981 77 K CA -0.848 55.509 56.287 0.117 0.000 1.491 77 K CB 0.972 33.555 32.500 0.137 0.000 2.722 77 K HN 0.107 nan 8.250 nan 0.000 0.934 78 R N 1.234 121.825 120.500 0.152 0.000 2.792 78 R HA 0.195 4.534 4.340 -0.001 0.000 0.285 78 R C -1.772 174.706 176.300 0.295 0.000 1.207 78 R CA -0.314 55.920 56.100 0.224 0.000 1.091 78 R CB 0.928 31.298 30.300 0.118 0.000 1.263 78 R HN 0.323 nan 8.270 nan 0.000 0.403 79 V N 4.748 124.903 119.914 0.401 0.000 2.607 79 V HA 0.341 4.461 4.120 -0.001 0.000 0.289 79 V C 0.423 176.799 176.094 0.471 0.000 1.053 79 V CA -0.669 61.863 62.300 0.386 0.000 0.996 79 V CB 0.942 32.953 31.823 0.314 0.000 0.995 79 V HN 0.567 nan 8.190 nan 0.000 0.476 80 F N 5.061 125.203 119.950 0.320 0.000 2.600 80 F HA 0.157 4.683 4.527 -0.001 0.000 0.345 80 F C 0.908 176.927 175.800 0.365 0.000 1.271 80 F CA -0.930 57.238 58.000 0.279 0.000 1.138 80 F CB -0.195 38.889 39.000 0.141 0.000 1.449 80 F HN 0.785 nan 8.300 nan 0.000 0.645 81 W N 5.533 126.791 121.300 -0.071 0.000 2.329 81 W HA -0.288 4.372 4.660 -0.001 0.000 0.324 81 W C 1.968 178.220 176.519 -0.446 0.000 1.222 81 W CA 1.899 59.096 57.345 -0.246 0.000 1.270 81 W CB -0.225 29.112 29.460 -0.205 0.000 1.167 81 W HN 0.538 nan 8.180 nan 0.000 0.467 82 K N 0.372 120.370 120.400 -0.670 0.000 2.242 82 K HA -0.204 4.116 4.320 -0.001 0.000 0.206 82 K C 2.003 178.051 176.600 -0.920 0.000 1.045 82 K CA 2.052 57.878 56.287 -0.769 0.000 0.930 82 K CB -0.775 31.442 32.500 -0.471 0.000 0.726 82 K HN 0.260 nan 8.250 nan 0.000 0.462 83 G N 0.431 108.435 108.800 -1.327 0.000 2.434 83 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.214 83 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.214 83 G C 1.457 176.293 174.900 -0.107 0.000 1.202 83 G CA 0.876 45.653 45.100 -0.538 0.000 0.788 83 G HN 0.183 nan 8.290 nan 0.000 0.539 84 V N 1.153 120.908 119.914 -0.265 0.000 2.231 84 V HA -0.260 3.859 4.120 -0.001 0.000 0.250 84 V C 2.871 178.594 176.094 -0.619 0.000 1.058 84 V CA 1.979 63.881 62.300 -0.662 0.000 1.022 84 V CB -0.816 30.451 31.823 -0.926 0.000 0.640 84 V HN 0.339 nan 8.190 nan 0.000 0.445 85 L N -0.289 120.393 121.223 -0.901 0.000 1.933 85 L HA -0.223 4.117 4.340 -0.001 0.000 0.220 85 L C 2.854 179.456 176.870 -0.446 0.000 1.078 85 L CA 1.972 56.357 54.840 -0.759 0.000 0.773 85 L CB -0.764 40.780 42.059 -0.858 0.000 0.890 85 L HN 0.348 nan 8.230 nan 0.000 0.434 86 E N -0.361 119.617 120.200 -0.370 0.000 2.160 86 E HA -0.290 4.060 4.350 -0.001 0.000 0.195 86 E C 1.919 178.381 176.600 -0.230 0.000 0.991 86 E CA 1.339 57.594 56.400 -0.242 0.000 0.810 86 E CB -0.303 29.264 29.700 -0.222 0.000 0.742 86 E HN 0.550 nan 8.360 nan 0.000 0.466 87 E N 0.655 120.696 120.200 -0.265 0.000 2.028 87 E HA -0.183 4.166 4.350 -0.001 0.000 0.191 87 E C 2.225 178.405 176.600 -0.700 0.000 0.988 87 E CA 0.739 56.948 56.400 -0.319 0.000 0.799 87 E CB -0.059 29.616 29.700 -0.041 0.000 0.755 87 E HN 0.123 nan 8.360 nan 0.000 0.447 88 L N 1.248 122.211 121.223 -0.432 0.000 1.989 88 L HA -0.161 4.179 4.340 -0.001 0.000 0.211 88 L C 2.283 179.054 176.870 -0.165 0.000 1.071 88 L CA 1.629 56.331 54.840 -0.231 0.000 0.749 88 L CB -0.682 41.263 42.059 -0.191 0.000 0.890 88 L HN 0.228 nan 8.230 nan 0.000 0.431 89 L N -1.817 119.309 121.223 -0.162 0.000 2.191 89 L HA -0.220 4.119 4.340 -0.001 0.000 0.212 89 L C 2.305 179.168 176.870 -0.011 0.000 1.103 89 L CA 1.201 56.018 54.840 -0.038 0.000 0.769 89 L CB -0.613 41.431 42.059 -0.025 0.000 0.908 89 L HN 0.561 nan 8.230 nan 0.000 0.438 90 W N 0.555 121.643 121.300 -0.353 0.000 2.381 90 W HA -0.172 4.487 4.660 -0.001 0.000 0.301 90 W C 2.062 178.397 176.519 -0.307 0.000 1.205 90 W CA 1.106 58.225 57.345 -0.378 0.000 1.285 90 W CB -0.398 28.724 29.460 -0.563 0.000 1.133 90 W HN 0.033 nan 8.180 nan 0.000 0.521 91 F N 0.587 120.290 119.950 -0.412 0.000 2.146 91 F HA -0.111 4.416 4.527 -0.001 0.000 0.298 91 F C 2.296 177.928 175.800 -0.280 0.000 1.096 91 F CA 1.244 58.854 58.000 -0.650 0.000 1.275 91 F CB -1.476 36.986 39.000 -0.897 0.000 1.008 91 F HN -0.184 nan 8.300 nan 0.000 0.480 92 I N 0.165 120.816 120.570 0.135 0.000 2.335 92 I HA -0.303 3.867 4.170 -0.001 0.000 0.251 92 I C 2.147 178.356 176.117 0.153 0.000 1.129 92 I CA 1.388 62.829 61.300 0.234 0.000 1.402 92 I CB -0.572 37.569 38.000 0.235 0.000 1.069 92 I HN 0.164 nan 8.210 nan 0.000 0.424 93 K N 0.782 121.230 120.400 0.080 0.000 2.097 93 K HA -0.000 4.319 4.320 -0.001 0.000 0.205 93 K C 1.295 177.965 176.600 0.117 0.000 1.050 93 K CA 1.069 57.411 56.287 0.092 0.000 0.938 93 K CB -0.147 32.399 32.500 0.077 0.000 0.718 93 K HN 0.490 nan 8.250 nan 0.000 0.442 94 G N 1.576 110.411 108.800 0.058 0.000 2.173 94 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.174 94 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.174 94 G C -0.257 174.689 174.900 0.076 0.000 1.025 94 G CA 0.057 45.244 45.100 0.145 0.000 0.706 94 G HN 0.216 nan 8.290 nan 0.000 0.499 95 S N 0.680 116.280 115.700 -0.166 0.000 2.422 95 S HA 0.527 4.997 4.470 -0.001 0.000 0.283 95 S C 1.388 175.821 174.600 -0.278 0.000 1.163 95 S CA 0.731 58.825 58.200 -0.176 0.000 1.054 95 S CB 0.350 63.477 63.200 -0.121 0.000 0.967 95 S HN 0.885 nan 8.310 nan 0.000 0.499 96 T N 2.482 117.049 114.554 0.021 0.000 3.264 96 T HA 0.270 4.619 4.350 -0.001 0.000 0.257 96 T C 0.066 174.885 174.700 0.198 0.000 0.976 96 T CA -0.706 61.434 62.100 0.066 0.000 0.908 96 T CB -0.612 68.374 68.868 0.198 0.000 1.082 96 T HN 0.544 nan 8.240 nan 0.000 0.567 97 N N 0.467 119.353 118.700 0.310 0.000 2.352 97 N HA 0.478 5.218 4.740 -0.001 0.000 0.291 97 N C 0.744 176.449 175.510 0.325 0.000 1.040 97 N CA -0.293 52.927 53.050 0.284 0.000 0.864 97 N CB 2.112 40.713 38.487 0.190 0.000 1.440 97 N HN 0.077 nan 8.380 nan 0.000 0.483 98 A N 4.309 127.237 122.820 0.181 0.000 1.929 98 A HA -0.063 4.257 4.320 -0.001 0.000 0.216 98 A C 1.785 179.279 177.584 -0.150 0.000 1.176 98 A CA 1.124 53.150 52.037 -0.019 0.000 0.628 98 A CB -0.207 18.839 19.000 0.077 0.000 0.816 98 A HN 0.816 nan 8.150 nan 0.000 0.444 99 K N -0.321 120.049 120.400 -0.051 0.000 2.160 99 K HA -0.217 4.103 4.320 -0.001 0.000 0.206 99 K C 1.889 178.422 176.600 -0.111 0.000 1.047 99 K CA 1.617 57.865 56.287 -0.065 0.000 0.930 99 K CB -0.112 32.379 32.500 -0.017 0.000 0.720 99 K HN 0.501 nan 8.250 nan 0.000 0.450 100 E N 0.962 121.096 120.200 -0.111 0.000 2.051 100 E HA -0.182 4.168 4.350 -0.001 0.000 0.192 100 E C 1.781 178.197 176.600 -0.308 0.000 0.991 100 E CA 0.878 57.203 56.400 -0.124 0.000 0.799 100 E CB -0.091 29.635 29.700 0.043 0.000 0.748 100 E HN 0.120 nan 8.360 nan 0.000 0.449 101 L N 0.310 121.134 121.223 -0.664 0.000 2.093 101 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 101 L C 2.156 178.810 176.870 -0.360 0.000 1.085 101 L CA 2.123 56.537 54.840 -0.711 0.000 0.755 101 L CB -0.882 40.436 42.059 -1.234 0.000 0.904 101 L HN 0.223 nan 8.230 nan 0.000 0.435 102 S N -1.445 114.086 115.700 -0.280 0.000 2.353 102 S HA -0.284 4.186 4.470 -0.001 0.000 0.222 102 S C 2.212 176.743 174.600 -0.115 0.000 1.035 102 S CA 1.602 59.710 58.200 -0.153 0.000 1.025 102 S CB -1.431 61.700 63.200 -0.116 0.000 0.902 102 S HN 0.641 nan 8.310 nan 0.000 0.440 103 S N 3.014 118.645 115.700 -0.115 0.000 2.390 103 S HA -0.246 4.223 4.470 -0.001 0.000 0.234 103 S C 1.615 176.173 174.600 -0.070 0.000 1.063 103 S CA 1.709 59.862 58.200 -0.078 0.000 1.108 103 S CB -0.700 62.458 63.200 -0.070 0.000 0.975 103 S HN 0.567 nan 8.310 nan 0.000 0.442 104 K N 1.092 121.435 120.400 -0.096 0.000 2.616 104 K HA 0.181 4.501 4.320 -0.001 0.000 0.192 104 K C 1.459 178.022 176.600 -0.061 0.000 1.031 104 K CA 0.754 56.993 56.287 -0.079 0.000 1.004 104 K CB -1.314 31.122 32.500 -0.106 0.000 0.810 104 K HN 0.753 nan 8.250 nan 0.000 0.497 105 G N 0.163 108.933 108.800 -0.050 0.000 2.131 105 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.223 105 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.223 105 G C -0.198 174.725 174.900 0.037 0.000 0.990 105 G CA 0.000 45.096 45.100 -0.007 0.000 0.671 105 G HN 0.133 nan 8.290 nan 0.000 0.521 106 V N 2.311 122.223 119.914 -0.005 0.000 2.448 106 V HA 0.479 4.599 4.120 -0.001 0.000 0.295 106 V C 1.334 177.418 176.094 -0.015 0.000 1.025 106 V CA -0.311 62.034 62.300 0.074 0.000 0.859 106 V CB 1.709 33.564 31.823 0.053 0.000 0.988 106 V HN 0.447 nan 8.190 nan 0.000 0.431 107 K N 4.718 125.112 120.400 -0.010 0.000 1.995 107 K HA -0.015 4.305 4.320 -0.001 0.000 0.217 107 K C 1.869 178.424 176.600 -0.074 0.000 1.030 107 K CA 1.287 57.530 56.287 -0.073 0.000 0.971 107 K CB -0.138 32.290 32.500 -0.121 0.000 0.775 107 K HN 0.475 nan 8.250 nan 0.000 0.446 108 I N -0.117 120.387 120.570 -0.111 0.000 3.637 108 I HA -0.374 3.796 4.170 -0.001 0.000 0.174 108 I C 1.709 177.679 176.117 -0.245 0.000 0.660 108 I CA 2.624 63.816 61.300 -0.181 0.000 1.123 108 I CB -0.289 37.601 38.000 -0.185 0.000 0.937 108 I HN 0.475 nan 8.210 nan 0.000 0.285 109 W N 1.206 122.388 121.300 -0.197 0.000 3.047 109 W HA 0.014 4.674 4.660 -0.000 0.000 0.250 109 W C 2.177 178.586 176.519 -0.184 0.000 1.314 109 W CA 0.575 57.809 57.345 -0.185 0.000 1.540 109 W CB -0.283 29.038 29.460 -0.231 0.000 1.127 109 W HN 0.232 nan 8.180 nan 0.000 0.679 110 D N 0.255 120.642 120.400 -0.021 0.000 2.144 110 D HA -0.135 4.504 4.640 -0.001 0.000 0.200 110 D C 2.212 178.467 176.300 -0.074 0.000 0.978 110 D CA 1.597 55.570 54.000 -0.045 0.000 0.833 110 D CB -0.537 40.226 40.800 -0.061 0.000 0.961 110 D HN 0.151 nan 8.370 nan 0.000 0.470 111 A N 1.054 123.801 122.820 -0.120 0.000 2.131 111 A HA -0.152 4.167 4.320 -0.001 0.000 0.220 111 A C 1.761 179.196 177.584 -0.248 0.000 1.158 111 A CA 1.036 52.989 52.037 -0.141 0.000 0.665 111 A CB -0.316 18.594 19.000 -0.151 0.000 0.795 111 A HN 0.206 nan 8.150 nan 0.000 0.460 112 N N -0.947 117.551 118.700 -0.338 0.000 2.280 112 N HA 0.014 4.754 4.740 -0.001 0.000 0.192 112 N C 1.388 176.689 175.510 -0.349 0.000 1.109 112 N CA 0.780 53.437 53.050 -0.654 0.000 0.855 112 N CB 0.401 38.538 38.487 -0.583 0.000 0.974 112 N HN 0.484 nan 8.380 nan 0.000 0.482 113 G N 0.728 109.462 108.800 -0.109 0.000 2.921 113 G HA2 -0.081 3.878 3.960 -0.001 0.000 0.213 113 G HA3 -0.081 3.878 3.960 -0.001 0.000 0.213 113 G C 0.467 175.391 174.900 0.040 0.000 1.143 113 G CA -0.112 44.992 45.100 0.007 0.000 0.764 113 G HN 0.238 nan 8.290 nan 0.000 0.542 114 S N 0.889 116.604 115.700 0.025 0.000 2.784 114 S HA -0.032 4.438 4.470 -0.001 0.000 0.322 114 S C 1.631 176.299 174.600 0.113 0.000 1.234 114 S CA 0.096 58.334 58.200 0.064 0.000 1.064 114 S CB 1.138 64.380 63.200 0.071 0.000 0.787 114 S HN 0.294 nan 8.310 nan 0.000 0.506 115 R N 3.685 124.235 120.500 0.083 0.000 2.227 115 R HA -0.263 4.076 4.340 -0.001 0.000 0.259 115 R C 1.091 177.452 176.300 0.102 0.000 1.139 115 R CA 2.856 59.007 56.100 0.084 0.000 0.969 115 R CB -1.382 28.952 30.300 0.056 0.000 0.903 115 R HN 0.905 nan 8.270 nan 0.000 0.452 116 D N -0.963 119.497 120.400 0.101 0.000 2.087 116 D HA -0.153 4.487 4.640 -0.001 0.000 0.192 116 D C 1.689 178.055 176.300 0.109 0.000 0.993 116 D CA 1.615 55.666 54.000 0.085 0.000 0.828 116 D CB -0.516 40.323 40.800 0.065 0.000 0.968 116 D HN 0.203 nan 8.370 nan 0.000 0.448 117 F N 0.872 120.830 119.950 0.014 0.000 2.045 117 F HA -0.256 4.271 4.527 -0.001 0.000 0.297 117 F C 1.927 177.742 175.800 0.025 0.000 1.114 117 F CA 1.375 59.382 58.000 0.012 0.000 1.207 117 F CB -0.407 38.598 39.000 0.009 0.000 0.964 117 F HN -0.102 nan 8.300 nan 0.000 0.486 118 L N -0.075 121.339 121.223 0.318 0.000 2.189 118 L HA -0.260 4.080 4.340 -0.001 0.000 0.214 118 L C 1.809 178.778 176.870 0.164 0.000 1.097 118 L CA 1.875 56.855 54.840 0.232 0.000 0.764 118 L CB -1.254 40.922 42.059 0.196 0.000 0.900 118 L HN 0.111 nan 8.230 nan 0.000 0.436 119 D N -0.989 119.478 120.400 0.111 0.000 2.123 119 D HA -0.091 4.548 4.640 -0.001 0.000 0.200 119 D C 2.321 178.641 176.300 0.034 0.000 0.976 119 D CA 1.225 55.270 54.000 0.076 0.000 0.831 119 D CB -0.185 40.645 40.800 0.049 0.000 0.974 119 D HN 0.158 nan 8.370 nan 0.000 0.469 120 S N 0.304 115.981 115.700 -0.039 0.000 2.402 120 S HA -0.124 4.345 4.470 -0.001 0.000 0.233 120 S C 1.612 176.160 174.600 -0.085 0.000 1.030 120 S CA 0.736 58.864 58.200 -0.121 0.000 1.003 120 S CB -0.253 62.756 63.200 -0.319 0.000 0.813 120 S HN 0.293 nan 8.310 nan 0.000 0.477 121 L N 0.979 122.174 121.223 -0.045 0.000 2.688 121 L HA 0.291 4.630 4.340 -0.001 0.000 0.234 121 L C 1.722 178.659 176.870 0.112 0.000 1.192 121 L CA 0.155 54.967 54.840 -0.046 0.000 0.984 121 L CB -0.826 41.157 42.059 -0.127 0.000 1.232 121 L HN 0.465 nan 8.230 nan 0.000 0.465 122 G N 0.463 109.369 108.800 0.177 0.000 2.228 122 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.270 122 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.270 122 G C 0.326 175.496 174.900 0.451 0.000 0.976 122 G CA 0.216 45.486 45.100 0.284 0.000 0.636 122 G HN 0.429 nan 8.290 nan 0.000 0.542 123 F N 1.965 121.935 119.950 0.033 0.000 2.395 123 F HA 0.432 4.958 4.527 -0.001 0.000 0.347 123 F C 1.308 177.137 175.800 0.047 0.000 1.157 123 F CA -0.363 57.662 58.000 0.042 0.000 1.272 123 F CB 1.284 40.318 39.000 0.057 0.000 1.607 123 F HN 0.062 nan 8.300 nan 0.000 0.571 124 S N -0.251 115.548 115.700 0.165 0.000 2.631 124 S HA -0.034 4.436 4.470 -0.001 0.000 0.217 124 S C 1.173 175.818 174.600 0.074 0.000 0.958 124 S CA 0.201 58.466 58.200 0.108 0.000 0.920 124 S CB -0.058 63.185 63.200 0.071 0.000 0.776 124 S HN 0.414 nan 8.310 nan 0.000 0.517 125 T N 3.177 117.768 114.554 0.062 0.000 3.218 125 T HA 0.284 4.634 4.350 -0.001 0.000 0.241 125 T C 0.135 174.868 174.700 0.054 0.000 0.929 125 T CA -0.170 61.948 62.100 0.030 0.000 0.979 125 T CB -0.009 68.850 68.868 -0.016 0.000 1.129 125 T HN 0.180 nan 8.240 nan 0.000 0.559 126 R N 1.351 121.903 120.500 0.086 0.000 2.621 126 R HA 0.387 4.726 4.340 -0.001 0.000 0.292 126 R C -0.922 175.426 176.300 0.079 0.000 0.969 126 R CA -1.012 55.147 56.100 0.097 0.000 0.887 126 R CB 1.462 31.854 30.300 0.153 0.000 1.180 126 R HN 0.150 nan 8.270 nan 0.000 0.450 127 E N 2.350 122.589 120.200 0.065 0.000 2.415 127 E HA -0.056 4.293 4.350 -0.001 0.000 0.260 127 E C 0.254 176.894 176.600 0.067 0.000 1.016 127 E CA 0.333 56.765 56.400 0.053 0.000 0.924 127 E CB 0.232 29.956 29.700 0.040 0.000 0.961 127 E HN 0.450 nan 8.360 nan 0.000 0.459 128 E N 1.916 122.150 120.200 0.057 0.000 2.475 128 E HA -0.211 4.139 4.350 -0.001 0.000 0.207 128 E C 0.965 177.600 176.600 0.058 0.000 1.155 128 E CA 0.860 57.294 56.400 0.058 0.000 0.938 128 E CB -0.149 29.575 29.700 0.041 0.000 0.899 128 E HN 0.661 nan 8.360 nan 0.000 0.623 129 G N 0.505 109.349 108.800 0.072 0.000 2.799 129 G HA2 -0.102 3.858 3.960 -0.001 0.000 0.201 129 G HA3 -0.102 3.858 3.960 -0.001 0.000 0.201 129 G C 0.071 175.048 174.900 0.129 0.000 1.142 129 G CA -0.447 44.705 45.100 0.087 0.000 0.910 129 G HN 0.100 nan 8.290 nan 0.000 0.710 130 D N 1.740 122.216 120.400 0.128 0.000 2.380 130 D HA 0.069 4.708 4.640 -0.001 0.000 0.270 130 D C 1.397 177.806 176.300 0.182 0.000 1.363 130 D CA -0.020 54.079 54.000 0.165 0.000 1.057 130 D CB 0.334 41.224 40.800 0.149 0.000 1.096 130 D HN 0.169 nan 8.370 nan 0.000 0.524 131 L N 2.956 124.290 121.223 0.184 0.000 2.552 131 L HA 0.127 4.467 4.340 -0.001 0.000 0.227 131 L C 1.592 178.505 176.870 0.071 0.000 1.146 131 L CA 0.408 55.344 54.840 0.160 0.000 0.858 131 L CB -0.594 41.600 42.059 0.225 0.000 0.969 131 L HN 0.607 nan 8.230 nan 0.000 0.451 132 G N 0.154 108.986 108.800 0.053 0.000 2.760 132 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.246 132 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.246 132 G C -2.526 171.874 174.900 -0.833 0.000 1.359 132 G CA -0.929 44.018 45.100 -0.254 0.000 0.861 132 G HN -0.007 nan 8.290 nan 0.000 0.541 133 P HA 0.235 nan 4.420 nan 0.000 0.233 133 P C 0.686 177.834 177.300 -0.253 0.000 1.576 133 P CA 0.529 63.141 63.100 -0.814 0.000 0.962 133 P CB -0.625 30.764 31.700 -0.520 0.000 1.859 134 V N -3.238 116.559 119.914 -0.194 0.000 3.134 134 V HA 0.241 4.361 4.120 -0.001 0.000 0.313 134 V C 1.372 177.461 176.094 -0.008 0.000 1.069 134 V CA -0.811 61.481 62.300 -0.013 0.000 1.048 134 V CB -0.137 31.700 31.823 0.023 0.000 1.119 134 V HN 0.240 nan 8.190 nan 0.000 0.461 135 Y N 1.760 121.847 120.300 -0.354 0.000 1.516 135 Y HA -0.444 4.105 4.550 -0.001 0.000 0.114 135 Y C 2.615 178.126 175.900 -0.649 0.000 0.798 135 Y CA 2.325 60.020 58.100 -0.675 0.000 0.542 135 Y CB -1.685 36.044 38.460 -1.218 0.000 0.569 135 Y HN 0.840 nan 8.280 nan 0.000 0.722 136 G N -0.720 107.810 108.800 -0.450 0.000 2.663 136 G HA2 -0.397 3.562 3.960 -0.001 0.000 0.222 136 G HA3 -0.397 3.562 3.960 -0.001 0.000 0.222 136 G C 1.334 176.278 174.900 0.072 0.000 1.146 136 G CA 1.595 46.562 45.100 -0.221 0.000 0.764 136 G HN 0.489 nan 8.290 nan 0.000 0.608 137 F N 1.112 121.035 119.950 -0.046 0.000 2.186 137 F HA -0.018 4.508 4.527 -0.001 0.000 0.299 137 F C 2.862 178.731 175.800 0.115 0.000 1.090 137 F CA 1.826 59.877 58.000 0.084 0.000 1.307 137 F CB -0.094 38.850 39.000 -0.095 0.000 1.019 137 F HN 0.092 nan 8.300 nan 0.000 0.489 138 Q N -0.524 119.296 119.800 0.033 0.000 2.046 138 Q HA -0.184 4.155 4.340 -0.001 0.000 0.200 138 Q C 2.155 178.328 176.000 0.289 0.000 0.975 138 Q CA 1.650 57.501 55.803 0.080 0.000 0.836 138 Q CB -1.106 27.721 28.738 0.149 0.000 0.896 138 Q HN 0.497 nan 8.270 nan 0.000 0.428 139 W N 1.366 122.668 121.300 0.003 0.000 2.335 139 W HA -0.122 4.537 4.660 -0.001 0.000 0.311 139 W C 1.915 178.399 176.519 -0.058 0.000 1.213 139 W CA 0.887 58.234 57.345 0.003 0.000 1.274 139 W CB -0.333 29.140 29.460 0.021 0.000 1.148 139 W HN 0.136 nan 8.180 nan 0.000 0.498 140 R N -1.236 119.337 120.500 0.122 0.000 2.362 140 R HA 0.102 4.442 4.340 -0.001 0.000 0.227 140 R C 0.761 176.661 176.300 -0.667 0.000 0.905 140 R CA 0.598 56.568 56.100 -0.216 0.000 1.067 140 R CB -0.426 29.737 30.300 -0.228 0.000 1.078 140 R HN 0.388 nan 8.270 nan 0.000 0.516 141 H N -1.899 117.067 119.070 -0.174 0.000 3.787 141 H HA 0.107 4.663 4.556 -0.001 0.000 0.262 141 H C -0.071 175.024 175.328 -0.389 0.000 1.181 141 H CA -0.750 55.080 56.048 -0.364 0.000 1.159 141 H CB 0.224 29.556 29.762 -0.715 0.000 1.563 141 H HN -0.010 nan 8.280 nan 0.000 0.699 142 F N 3.115 122.854 119.950 -0.352 0.000 2.179 142 F HA -0.097 4.430 4.527 -0.001 0.000 0.434 142 F C 1.316 177.030 175.800 -0.143 0.000 0.843 142 F CA 1.966 59.834 58.000 -0.220 0.000 1.077 142 F CB 0.409 39.359 39.000 -0.083 0.000 0.834 142 F HN 0.493 nan 8.300 nan 0.000 0.535 143 G N 3.957 112.598 108.800 -0.265 0.000 2.303 143 G HA2 0.221 4.180 3.960 -0.001 0.000 0.260 143 G HA3 0.221 4.180 3.960 -0.001 0.000 0.260 143 G C -0.430 174.476 174.900 0.011 0.000 1.106 143 G CA -0.169 44.927 45.100 -0.006 0.000 0.900 143 G HN 1.651 nan 8.290 nan 0.000 0.495 144 A N -0.869 121.948 122.820 -0.005 0.000 2.486 144 A HA 0.902 5.221 4.320 -0.001 0.000 0.289 144 A C -0.137 177.547 177.584 0.166 0.000 1.176 144 A CA -0.217 51.875 52.037 0.093 0.000 0.757 144 A CB 1.396 20.435 19.000 0.065 0.000 1.337 144 A HN 0.985 nan 8.150 nan 0.000 0.423 145 E N 0.468 120.742 120.200 0.124 0.000 1.963 145 E HA 0.363 4.713 4.350 -0.001 0.000 0.274 145 E C -1.420 175.209 176.600 0.048 0.000 1.061 145 E CA -0.200 56.257 56.400 0.095 0.000 0.847 145 E CB -0.180 29.568 29.700 0.080 0.000 1.083 145 E HN 0.424 nan 8.360 nan 0.000 0.402 146 Y N 4.561 124.765 120.300 -0.159 0.000 2.309 146 Y HA 0.347 4.897 4.550 -0.001 0.000 0.327 146 Y C 0.708 176.543 175.900 -0.108 0.000 1.172 146 Y CA 0.335 58.196 58.100 -0.397 0.000 1.280 146 Y CB 0.690 38.724 38.460 -0.710 0.000 1.234 146 Y HN 0.617 nan 8.280 nan 0.000 0.512 147 R N 1.296 121.355 120.500 -0.735 0.000 3.040 147 R HA 0.157 4.496 4.340 -0.001 0.000 0.097 147 R C -1.041 174.890 176.300 -0.615 0.000 0.899 147 R CA -0.472 55.351 56.100 -0.461 0.000 0.710 147 R CB -0.087 30.108 30.300 -0.174 0.000 0.643 147 R HN 0.567 nan 8.270 nan 0.000 0.353 148 D N 2.817 122.985 120.400 -0.386 0.000 2.348 148 D HA 0.091 4.730 4.640 -0.001 0.000 0.253 148 D C 0.619 176.718 176.300 -0.334 0.000 1.161 148 D CA 0.004 53.830 54.000 -0.290 0.000 0.876 148 D CB 0.809 41.495 40.800 -0.190 0.000 1.160 148 D HN 0.326 nan 8.370 nan 0.000 0.459 149 M N -0.125 119.372 119.600 -0.172 0.000 2.793 149 M HA 0.074 4.553 4.480 -0.001 0.000 0.215 149 M C 0.773 177.040 176.300 -0.055 0.000 1.087 149 M CA 1.065 56.354 55.300 -0.018 0.000 1.033 149 M CB -0.032 32.638 32.600 0.117 0.000 1.760 149 M HN 0.417 nan 8.290 nan 0.000 0.514 150 E N 0.468 120.579 120.200 -0.149 0.000 2.568 150 E HA 0.109 4.459 4.350 -0.001 0.000 0.220 150 E C -0.137 176.325 176.600 -0.230 0.000 0.869 150 E CA 0.071 56.389 56.400 -0.137 0.000 1.268 150 E CB 0.681 30.328 29.700 -0.088 0.000 1.252 150 E HN 0.623 nan 8.360 nan 0.000 0.606 151 S N 0.536 116.022 115.700 -0.357 0.000 2.584 151 S HA 0.072 4.541 4.470 -0.001 0.000 0.270 151 S C 0.078 174.270 174.600 -0.680 0.000 1.346 151 S CA -0.682 57.252 58.200 -0.444 0.000 1.018 151 S CB 1.258 64.202 63.200 -0.427 0.000 0.899 151 S HN 0.182 nan 8.310 nan 0.000 0.542 152 D N 0.331 120.459 120.400 -0.455 0.000 2.256 152 D HA 0.223 4.862 4.640 -0.001 0.000 0.250 152 D C -0.343 175.773 176.300 -0.307 0.000 1.093 152 D CA -0.329 53.463 54.000 -0.348 0.000 0.882 152 D CB 0.562 41.286 40.800 -0.126 0.000 1.185 152 D HN 0.734 nan 8.370 nan 0.000 0.437 153 Y N 0.913 121.196 120.300 -0.029 0.000 2.673 153 Y HA 0.036 4.586 4.550 -0.001 0.000 0.278 153 Y C 1.438 177.387 175.900 0.081 0.000 1.127 153 Y CA -0.684 57.387 58.100 -0.047 0.000 1.261 153 Y CB 0.095 38.358 38.460 -0.330 0.000 1.412 153 Y HN 0.263 nan 8.280 nan 0.000 0.496 154 S N 1.081 116.989 115.700 0.346 0.000 4.263 154 S HA -0.025 4.445 4.470 -0.001 0.000 0.508 154 S C 1.142 175.891 174.600 0.248 0.000 1.062 154 S CA 1.284 59.702 58.200 0.362 0.000 0.854 154 S CB -0.657 62.675 63.200 0.219 0.000 0.878 154 S HN 0.930 nan 8.310 nan 0.000 0.448 155 G N 2.186 111.123 108.800 0.228 0.000 2.157 155 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.239 155 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.239 155 G C -0.227 174.772 174.900 0.164 0.000 0.982 155 G CA 0.355 45.546 45.100 0.151 0.000 0.650 155 G HN 0.822 nan 8.290 nan 0.000 0.527 156 Q N -0.267 119.682 119.800 0.248 0.000 2.333 156 Q HA 0.553 4.893 4.340 -0.001 0.000 0.267 156 Q C 0.895 177.013 176.000 0.196 0.000 1.012 156 Q CA 0.528 56.460 55.803 0.215 0.000 0.824 156 Q CB 1.460 30.340 28.738 0.237 0.000 1.290 156 Q HN 1.719 nan 8.270 nan 0.000 0.449 157 G N 1.111 109.979 108.800 0.112 0.000 2.498 157 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.245 157 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.245 157 G C -1.253 173.688 174.900 0.068 0.000 1.204 157 G CA -0.323 44.824 45.100 0.078 0.000 0.933 157 G HN 0.752 nan 8.290 nan 0.000 0.574 158 V N 1.217 121.165 119.914 0.056 0.000 2.525 158 V HA 0.499 4.619 4.120 -0.001 0.000 0.299 158 V C -0.671 175.407 176.094 -0.028 0.000 1.034 158 V CA -0.103 62.208 62.300 0.018 0.000 0.863 158 V CB 1.722 33.553 31.823 0.014 0.000 0.999 158 V HN 0.813 nan 8.190 nan 0.000 0.423 159 D N 4.110 124.476 120.400 -0.057 0.000 2.508 159 D HA 0.162 4.802 4.640 -0.001 0.000 0.224 159 D C 1.232 177.499 176.300 -0.055 0.000 1.171 159 D CA 0.259 54.209 54.000 -0.083 0.000 1.006 159 D CB 0.765 41.517 40.800 -0.080 0.000 1.073 159 D HN 0.593 nan 8.370 nan 0.000 0.513 160 Q N 1.448 121.220 119.800 -0.047 0.000 1.956 160 Q HA -0.215 4.124 4.340 -0.001 0.000 0.208 160 Q C 1.834 177.787 176.000 -0.078 0.000 0.998 160 Q CA 1.005 56.765 55.803 -0.071 0.000 0.855 160 Q CB -0.171 28.517 28.738 -0.083 0.000 0.928 160 Q HN 0.435 nan 8.270 nan 0.000 0.418 161 L N 1.235 122.407 121.223 -0.084 0.000 2.058 161 L HA -0.349 3.991 4.340 -0.001 0.000 0.226 161 L C 2.454 179.285 176.870 -0.066 0.000 1.089 161 L CA 2.473 57.255 54.840 -0.096 0.000 0.799 161 L CB -0.725 41.330 42.059 -0.007 0.000 0.900 161 L HN 0.282 nan 8.230 nan 0.000 0.442 162 Q N -0.560 119.217 119.800 -0.038 0.000 2.079 162 Q HA -0.199 4.140 4.340 -0.001 0.000 0.200 162 Q C 2.248 178.220 176.000 -0.046 0.000 0.974 162 Q CA 1.886 57.669 55.803 -0.033 0.000 0.840 162 Q CB -0.154 28.572 28.738 -0.019 0.000 0.898 162 Q HN 0.524 nan 8.270 nan 0.000 0.430 163 K N -0.919 119.452 120.400 -0.049 0.000 2.147 163 K HA -0.092 4.228 4.320 -0.001 0.000 0.205 163 K C 1.888 178.456 176.600 -0.054 0.000 1.049 163 K CA 1.195 57.453 56.287 -0.048 0.000 0.936 163 K CB -0.018 32.453 32.500 -0.049 0.000 0.722 163 K HN 0.082 nan 8.250 nan 0.000 0.446 164 V N 1.725 121.599 119.914 -0.067 0.000 2.358 164 V HA -0.247 3.873 4.120 -0.001 0.000 0.246 164 V C 2.121 178.136 176.094 -0.131 0.000 1.047 164 V CA 1.332 63.583 62.300 -0.081 0.000 1.035 164 V CB -0.339 31.430 31.823 -0.090 0.000 0.658 164 V HN 0.258 nan 8.190 nan 0.000 0.452 165 I N 0.162 120.658 120.570 -0.124 0.000 2.113 165 I HA -0.185 3.985 4.170 -0.001 0.000 0.238 165 I C 2.346 178.415 176.117 -0.081 0.000 1.070 165 I CA 1.635 62.867 61.300 -0.113 0.000 1.332 165 I CB -1.578 36.381 38.000 -0.068 0.000 1.044 165 I HN 0.308 nan 8.210 nan 0.000 0.402 166 D N 1.127 121.491 120.400 -0.059 0.000 2.127 166 D HA -0.185 4.454 4.640 -0.001 0.000 0.190 166 D C 2.187 178.458 176.300 -0.048 0.000 1.000 166 D CA 2.156 56.128 54.000 -0.047 0.000 0.839 166 D CB -0.617 40.161 40.800 -0.037 0.000 0.955 166 D HN 0.273 nan 8.370 nan 0.000 0.446 167 T N 1.027 115.552 114.554 -0.049 0.000 2.720 167 T HA -0.090 4.259 4.350 -0.001 0.000 0.268 167 T C 2.156 176.826 174.700 -0.049 0.000 1.037 167 T CA 0.606 62.681 62.100 -0.042 0.000 1.144 167 T CB -0.242 68.607 68.868 -0.032 0.000 0.864 167 T HN 0.190 nan 8.240 nan 0.000 0.444 168 I N 0.428 120.959 120.570 -0.065 0.000 2.493 168 I HA -0.132 4.038 4.170 -0.001 0.000 0.254 168 I C 2.428 178.505 176.117 -0.067 0.000 1.160 168 I CA 1.203 62.460 61.300 -0.072 0.000 1.445 168 I CB -0.256 37.678 38.000 -0.110 0.000 1.086 168 I HN 0.220 nan 8.210 nan 0.000 0.433 169 K N 0.066 120.429 120.400 -0.062 0.000 2.167 169 K HA -0.089 4.230 4.320 -0.001 0.000 0.203 169 K C 2.010 178.581 176.600 -0.048 0.000 1.052 169 K CA 1.822 58.076 56.287 -0.054 0.000 0.956 169 K CB -0.020 32.450 32.500 -0.050 0.000 0.735 169 K HN 0.408 nan 8.250 nan 0.000 0.451 170 T N -2.929 111.598 114.554 -0.045 0.000 2.971 170 T HA 0.125 4.475 4.350 -0.001 0.000 0.252 170 T C 0.461 175.136 174.700 -0.041 0.000 1.022 170 T CA -0.102 61.975 62.100 -0.040 0.000 0.980 170 T CB 0.188 69.035 68.868 -0.034 0.000 1.044 170 T HN -0.118 nan 8.240 nan 0.000 0.501 171 N N 1.698 120.371 118.700 -0.045 0.000 2.672 171 N HA 0.395 5.134 4.740 -0.001 0.000 0.295 171 N C -2.473 173.002 175.510 -0.058 0.000 1.924 171 N CA -1.613 51.409 53.050 -0.046 0.000 0.851 171 N CB 1.492 39.956 38.487 -0.039 0.000 1.281 171 N HN 0.137 nan 8.380 nan 0.000 0.494 172 P HA -0.217 nan 4.420 nan 0.000 0.219 172 P C 0.639 177.864 177.300 -0.126 0.000 1.158 172 P CA 1.388 64.433 63.100 -0.092 0.000 0.895 172 P CB 0.317 31.961 31.700 -0.093 0.000 0.792 173 D N -1.061 119.270 120.400 -0.115 0.000 2.218 173 D HA -0.090 4.549 4.640 -0.001 0.000 0.204 173 D C 0.376 176.617 176.300 -0.097 0.000 0.976 173 D CA 0.773 54.696 54.000 -0.130 0.000 0.853 173 D CB -1.063 39.682 40.800 -0.091 0.000 0.939 173 D HN 0.265 nan 8.370 nan 0.000 0.481 174 D N 0.115 120.478 120.400 -0.062 0.000 2.730 174 D HA -0.108 4.532 4.640 -0.001 0.000 0.225 174 D C 0.663 176.958 176.300 -0.009 0.000 1.107 174 D CA 0.535 54.516 54.000 -0.032 0.000 0.837 174 D CB 0.542 41.328 40.800 -0.023 0.000 1.171 174 D HN -0.042 nan 8.370 nan 0.000 0.498 175 R N 2.617 123.122 120.500 0.007 0.000 2.552 175 R HA 0.205 4.545 4.340 -0.001 0.000 0.314 175 R C 0.367 176.681 176.300 0.023 0.000 1.041 175 R CA -0.021 56.102 56.100 0.039 0.000 1.076 175 R CB 0.506 30.830 30.300 0.040 0.000 1.290 175 R HN 0.308 nan 8.270 nan 0.000 0.563 176 R N 0.411 120.919 120.500 0.013 0.000 2.662 176 R HA 0.279 4.619 4.340 -0.001 0.000 0.396 176 R C -0.324 175.980 176.300 0.007 0.000 1.096 176 R CA -0.157 55.942 56.100 -0.002 0.000 1.081 176 R CB 0.604 30.895 30.300 -0.015 0.000 1.382 176 R HN 0.050 nan 8.270 nan 0.000 0.580 177 I N 2.251 122.847 120.570 0.043 0.000 2.278 177 I HA 0.205 4.374 4.170 -0.001 0.000 0.300 177 I C -0.275 175.898 176.117 0.093 0.000 1.174 177 I CA 0.266 61.620 61.300 0.089 0.000 1.347 177 I CB -0.047 38.055 38.000 0.169 0.000 1.473 177 I HN 0.051 nan 8.210 nan 0.000 0.595 178 I N 5.444 126.029 120.570 0.026 0.000 2.498 178 I HA 0.404 4.573 4.170 -0.001 0.000 0.290 178 I C -0.371 175.718 176.117 -0.047 0.000 1.032 178 I CA -0.469 60.817 61.300 -0.023 0.000 1.073 178 I CB 2.318 40.286 38.000 -0.054 0.000 1.251 178 I HN 0.440 nan 8.210 nan 0.000 0.426 179 M N 6.283 125.845 119.600 -0.064 0.000 2.072 179 M HA 0.376 4.855 4.480 -0.001 0.000 0.331 179 M C -1.378 174.882 176.300 -0.066 0.000 1.004 179 M CA -0.385 54.842 55.300 -0.121 0.000 0.952 179 M CB 1.306 33.757 32.600 -0.250 0.000 1.511 179 M HN 0.694 nan 8.290 nan 0.000 0.422 180 C N 4.140 123.431 119.300 -0.015 0.000 2.264 180 C HA 0.727 5.187 4.460 -0.001 0.000 0.324 180 C C 1.082 176.259 174.990 0.313 0.000 1.267 180 C CA -0.267 58.826 59.018 0.126 0.000 1.618 180 C CB 0.267 28.064 27.740 0.094 0.000 2.278 180 C HN 0.933 nan 8.230 nan 0.000 0.499 181 A N 5.789 128.796 122.820 0.311 0.000 2.462 181 A HA 0.240 4.559 4.320 -0.001 0.000 0.261 181 A C 0.279 177.988 177.584 0.208 0.000 1.323 181 A CA -0.228 51.951 52.037 0.236 0.000 0.913 181 A CB -0.126 18.867 19.000 -0.012 0.000 1.028 181 A HN 0.933 nan 8.150 nan 0.000 0.511 182 W N 1.670 123.078 121.300 0.180 0.000 2.149 182 W HA 0.309 4.969 4.660 -0.001 0.000 0.291 182 W C -0.935 175.692 176.519 0.180 0.000 0.875 182 W CA -1.029 56.403 57.345 0.145 0.000 1.885 182 W CB 0.207 29.749 29.460 0.137 0.000 2.062 182 W HN 0.270 nan 8.180 nan 0.000 0.391 183 N N 4.020 122.684 118.700 -0.061 0.000 2.406 183 N HA 0.166 4.905 4.740 -0.001 0.000 0.251 183 N C -1.881 173.506 175.510 -0.205 0.000 1.069 183 N CA -1.567 51.397 53.050 -0.143 0.000 0.947 183 N CB 1.791 39.947 38.487 -0.552 0.000 1.111 183 N HN 0.059 nan 8.380 nan 0.000 0.497 184 P HA 0.028 nan 4.420 nan 0.000 0.225 184 P C 1.204 178.497 177.300 -0.012 0.000 1.156 184 P CA 0.627 63.737 63.100 0.017 0.000 0.787 184 P CB 0.507 32.351 31.700 0.240 0.000 0.802 185 R N 0.536 121.026 120.500 -0.016 0.000 2.052 185 R HA -0.047 4.293 4.340 -0.001 0.000 0.224 185 R C 0.204 176.479 176.300 -0.041 0.000 1.165 185 R CA 1.386 57.481 56.100 -0.008 0.000 0.939 185 R CB -0.633 29.670 30.300 0.005 0.000 0.834 185 R HN -0.007 nan 8.270 nan 0.000 0.435 186 D N 1.455 121.806 120.400 -0.082 0.000 2.948 186 D HA -0.004 4.636 4.640 -0.001 0.000 0.241 186 D C 0.628 176.845 176.300 -0.139 0.000 1.198 186 D CA 0.214 54.167 54.000 -0.078 0.000 0.926 186 D CB 0.584 41.344 40.800 -0.065 0.000 1.151 186 D HN 0.160 nan 8.370 nan 0.000 0.441 187 L N 0.815 121.955 121.223 -0.139 0.000 2.500 187 L HA 0.224 4.564 4.340 -0.001 0.000 0.219 187 L C -1.296 175.478 176.870 -0.160 0.000 1.057 187 L CA 0.440 55.156 54.840 -0.207 0.000 0.854 187 L CB -0.272 41.631 42.059 -0.260 0.000 1.078 187 L HN -0.095 nan 8.230 nan 0.000 0.480 188 P HA -0.021 nan 4.420 nan 0.000 0.245 188 P C 1.060 178.246 177.300 -0.190 0.000 1.212 188 P CA 0.985 64.024 63.100 -0.102 0.000 0.774 188 P CB 0.167 31.855 31.700 -0.020 0.000 0.999 189 L N -1.831 119.311 121.223 -0.136 0.000 2.607 189 L HA 0.258 4.598 4.340 -0.001 0.000 0.228 189 L C 1.352 178.118 176.870 -0.174 0.000 1.123 189 L CA -0.114 54.645 54.840 -0.135 0.000 0.890 189 L CB -0.382 41.721 42.059 0.073 0.000 1.103 189 L HN -0.052 nan 8.230 nan 0.000 0.468 190 M N 0.145 119.639 119.600 -0.177 0.000 2.242 190 M HA 0.170 4.650 4.480 -0.001 0.000 0.344 190 M C 1.114 177.368 176.300 -0.077 0.000 1.140 190 M CA 0.023 55.244 55.300 -0.131 0.000 1.160 190 M CB 1.499 34.018 32.600 -0.134 0.000 1.491 190 M HN 0.055 nan 8.290 nan 0.000 0.459 191 A N 3.252 126.075 122.820 0.005 0.000 2.307 191 A HA 0.451 4.770 4.320 -0.001 0.000 0.218 191 A C -0.067 177.581 177.584 0.107 0.000 1.228 191 A CA 0.214 52.299 52.037 0.080 0.000 0.857 191 A CB 0.136 19.191 19.000 0.091 0.000 0.897 191 A HN 0.629 nan 8.150 nan 0.000 0.495 192 L N -1.274 119.999 121.223 0.084 0.000 3.355 192 L HA 0.356 4.696 4.340 -0.001 0.000 0.251 192 L C -3.152 173.767 176.870 0.082 0.000 0.980 192 L CA -0.851 54.041 54.840 0.087 0.000 1.051 192 L CB 1.300 43.388 42.059 0.047 0.000 1.710 192 L HN -0.123 nan 8.230 nan 0.000 0.469 193 P HA 0.383 nan 4.420 nan 0.000 0.275 193 P C -2.571 174.829 177.300 0.167 0.000 1.227 193 P CA -1.114 62.001 63.100 0.026 0.000 0.781 193 P CB 0.158 31.902 31.700 0.074 0.000 0.906 194 P HA 0.038 nan 4.420 nan 0.000 0.264 194 P C 0.163 177.668 177.300 0.342 0.000 1.229 194 P CA 0.245 63.534 63.100 0.316 0.000 0.780 194 P CB -0.055 31.729 31.700 0.140 0.000 0.808 195 C N 2.014 121.462 119.300 0.247 0.000 2.500 195 C HA -0.019 4.440 4.460 -0.001 0.000 0.273 195 C C 0.898 176.045 174.990 0.261 0.000 1.428 195 C CA 0.465 59.585 59.018 0.170 0.000 1.766 195 C CB -1.546 26.240 27.740 0.077 0.000 1.817 195 C HN 0.564 nan 8.230 nan 0.000 0.543 196 H N -0.099 119.181 119.070 0.350 0.000 2.486 196 H HA 0.431 4.987 4.556 -0.001 0.000 0.239 196 H C 1.013 176.446 175.328 0.176 0.000 1.480 196 H CA -0.166 56.031 56.048 0.248 0.000 1.324 196 H CB -0.022 29.982 29.762 0.403 0.000 1.486 196 H HN 0.241 nan 8.280 nan 0.000 0.544 197 A N 2.753 125.758 122.820 0.309 0.000 1.865 197 A HA 0.003 4.323 4.320 -0.001 0.000 0.217 197 A C 0.779 178.535 177.584 0.287 0.000 1.191 197 A CA 1.832 54.080 52.037 0.351 0.000 0.623 197 A CB -0.088 19.068 19.000 0.260 0.000 0.826 197 A HN 0.528 nan 8.150 nan 0.000 0.444 198 L N -5.035 116.315 121.223 0.212 0.000 2.869 198 L HA 0.637 4.976 4.340 -0.001 0.000 0.265 198 L C -0.828 176.058 176.870 0.028 0.000 1.011 198 L CA -1.126 53.787 54.840 0.122 0.000 0.913 198 L CB 1.108 43.220 42.059 0.087 0.000 1.490 198 L HN 0.661 nan 8.230 nan 0.000 0.410 199 C N -0.100 119.161 119.300 -0.065 0.000 2.797 199 C HA 0.890 5.350 4.460 -0.001 0.000 0.306 199 C C -0.688 174.125 174.990 -0.296 0.000 1.207 199 C CA -0.330 58.564 59.018 -0.206 0.000 1.507 199 C CB 1.627 29.208 27.740 -0.265 0.000 2.028 199 C HN 1.215 nan 8.230 nan 0.000 0.475 200 Q N 0.884 120.468 119.800 -0.359 0.000 2.387 200 Q HA 0.739 5.079 4.340 -0.001 0.000 0.273 200 Q C -1.861 173.875 176.000 -0.441 0.000 1.089 200 Q CA -0.445 55.184 55.803 -0.290 0.000 0.824 200 Q CB 1.857 30.511 28.738 -0.140 0.000 1.367 200 Q HN 0.761 nan 8.270 nan 0.000 0.443 201 F N 1.633 121.607 119.950 0.041 0.000 2.522 201 F HA 0.500 5.026 4.527 -0.000 0.000 0.324 201 F C -0.880 175.005 175.800 0.141 0.000 1.077 201 F CA -0.589 57.456 58.000 0.076 0.000 0.944 201 F CB 1.536 40.557 39.000 0.036 0.000 1.175 201 F HN 0.464 nan 8.300 nan 0.000 0.468 202 Y N 1.863 122.277 120.300 0.190 0.000 2.401 202 Y HA 0.684 5.233 4.550 -0.000 0.000 0.330 202 Y C -1.978 173.966 175.900 0.072 0.000 1.071 202 Y CA -0.923 57.228 58.100 0.085 0.000 1.049 202 Y CB 1.399 39.878 38.460 0.031 0.000 1.239 202 Y HN 0.364 nan 8.280 nan 0.000 0.437 203 V N 6.755 126.529 119.914 -0.234 0.000 2.581 203 V HA 0.806 4.926 4.120 -0.001 0.000 0.303 203 V C -1.001 174.835 176.094 -0.430 0.000 1.041 203 V CA -0.844 61.333 62.300 -0.206 0.000 0.907 203 V CB 1.524 33.266 31.823 -0.135 0.000 0.994 203 V HN 0.626 nan 8.190 nan 0.000 0.442 204 V N 4.437 124.228 119.914 -0.205 0.000 2.851 204 V HA 0.409 4.529 4.120 -0.001 0.000 0.290 204 V C -0.550 175.517 176.094 -0.046 0.000 1.330 204 V CA -0.653 61.550 62.300 -0.163 0.000 0.944 204 V CB 2.023 33.776 31.823 -0.117 0.000 1.090 204 V HN 0.991 nan 8.190 nan 0.000 0.436 205 N N 4.151 122.823 118.700 -0.047 0.000 2.714 205 N HA -0.186 4.553 4.740 -0.001 0.000 0.252 205 N C 0.773 176.270 175.510 -0.022 0.000 1.014 205 N CA 1.352 54.388 53.050 -0.024 0.000 0.735 205 N CB -1.154 37.330 38.487 -0.005 0.000 0.924 205 N HN 1.191 nan 8.380 nan 0.000 0.540 206 S N -2.646 113.033 115.700 -0.035 0.000 2.981 206 S HA -0.254 4.215 4.470 -0.001 0.000 0.274 206 S C 0.177 174.763 174.600 -0.023 0.000 1.297 206 S CA 1.662 59.843 58.200 -0.032 0.000 1.266 206 S CB -0.628 62.557 63.200 -0.026 0.000 1.542 206 S HN 0.715 nan 8.310 nan 0.000 0.674 207 E N 0.321 120.516 120.200 -0.008 0.000 2.231 207 E HA 0.551 4.901 4.350 -0.001 0.000 0.277 207 E C -0.458 176.164 176.600 0.036 0.000 0.999 207 E CA -0.713 55.693 56.400 0.010 0.000 0.827 207 E CB 1.269 30.987 29.700 0.030 0.000 1.101 207 E HN 0.200 nan 8.360 nan 0.000 0.393 208 L N 1.688 122.935 121.223 0.041 0.000 2.296 208 L HA 0.370 4.710 4.340 -0.001 0.000 0.286 208 L C -0.792 176.174 176.870 0.160 0.000 1.023 208 L CA 0.027 54.924 54.840 0.095 0.000 0.812 208 L CB 1.665 43.754 42.059 0.049 0.000 1.223 208 L HN 0.365 nan 8.230 nan 0.000 0.421 209 S N 3.076 118.927 115.700 0.252 0.000 2.648 209 S HA 0.740 5.210 4.470 -0.001 0.000 0.305 209 S C -1.468 173.304 174.600 0.287 0.000 1.094 209 S CA -0.576 57.762 58.200 0.230 0.000 0.983 209 S CB 1.692 64.992 63.200 0.167 0.000 1.101 209 S HN 0.830 nan 8.310 nan 0.000 0.514 210 C N 2.164 121.589 119.300 0.209 0.000 2.701 210 C HA 0.675 5.134 4.460 -0.001 0.000 0.336 210 C C -1.148 173.861 174.990 0.031 0.000 1.123 210 C CA -0.315 58.757 59.018 0.090 0.000 1.326 210 C CB 0.908 28.790 27.740 0.237 0.000 1.833 210 C HN 0.969 nan 8.230 nan 0.000 0.473 211 Q N 3.765 123.465 119.800 -0.166 0.000 2.342 211 Q HA 0.775 5.115 4.340 -0.001 0.000 0.267 211 Q C -1.820 174.062 176.000 -0.196 0.000 1.038 211 Q CA -0.666 54.990 55.803 -0.244 0.000 0.832 211 Q CB 1.966 30.563 28.738 -0.236 0.000 1.323 211 Q HN 0.789 nan 8.270 nan 0.000 0.448 212 L N 3.641 124.752 121.223 -0.188 0.000 2.365 212 L HA 0.438 4.778 4.340 -0.001 0.000 0.273 212 L C -2.012 174.878 176.870 0.033 0.000 1.000 212 L CA -0.488 54.286 54.840 -0.109 0.000 0.819 212 L CB 1.815 43.801 42.059 -0.122 0.000 1.284 212 L HN 0.757 nan 8.230 nan 0.000 0.418 213 Y N 4.274 124.526 120.300 -0.080 0.000 2.717 213 Y HA 0.374 4.923 4.550 -0.001 0.000 0.329 213 Y C -0.113 175.822 175.900 0.059 0.000 1.017 213 Y CA -0.390 57.685 58.100 -0.042 0.000 1.275 213 Y CB 0.662 39.081 38.460 -0.068 0.000 1.109 213 Y HN 0.657 nan 8.280 nan 0.000 0.511 214 Q N 6.390 126.077 119.800 -0.189 0.000 2.406 214 Q HA 0.130 4.470 4.340 -0.001 0.000 0.242 214 Q C 1.285 177.100 176.000 -0.309 0.000 1.036 214 Q CA -0.431 55.350 55.803 -0.037 0.000 0.904 214 Q CB 0.659 29.539 28.738 0.238 0.000 1.244 214 Q HN 0.936 nan 8.270 nan 0.000 0.478 215 R N 1.335 121.648 120.500 -0.312 0.000 2.103 215 R HA -0.088 4.252 4.340 -0.001 0.000 0.242 215 R C 0.544 176.777 176.300 -0.113 0.000 1.142 215 R CA 1.340 57.269 56.100 -0.286 0.000 0.960 215 R CB -0.034 30.213 30.300 -0.088 0.000 0.858 215 R HN 0.300 nan 8.270 nan 0.000 0.439 216 S N -0.601 115.079 115.700 -0.034 0.000 2.521 216 S HA 0.594 5.064 4.470 -0.001 0.000 0.295 216 S C -0.743 173.814 174.600 -0.072 0.000 1.098 216 S CA -0.490 57.667 58.200 -0.073 0.000 0.999 216 S CB 2.049 65.277 63.200 0.046 0.000 1.034 216 S HN 0.459 nan 8.310 nan 0.000 0.483 217 G N 2.627 111.269 108.800 -0.264 0.000 3.114 217 G HA2 0.278 4.238 3.960 -0.001 0.000 0.320 217 G HA3 0.278 4.238 3.960 -0.001 0.000 0.320 217 G C -0.747 174.128 174.900 -0.042 0.000 1.453 217 G CA -0.555 44.506 45.100 -0.064 0.000 1.084 217 G HN 0.694 nan 8.290 nan 0.000 0.516 218 D N 3.967 124.483 120.400 0.194 0.000 2.482 218 D HA -0.015 4.625 4.640 -0.001 0.000 0.244 218 D C 1.899 178.403 176.300 0.340 0.000 1.242 218 D CA -0.476 53.745 54.000 0.367 0.000 1.097 218 D CB 0.351 41.417 40.800 0.443 0.000 1.109 218 D HN 0.158 nan 8.370 nan 0.000 0.510 219 M N 2.118 121.895 119.600 0.296 0.000 2.116 219 M HA -0.140 4.339 4.480 -0.001 0.000 0.255 219 M C 2.093 178.643 176.300 0.417 0.000 1.075 219 M CA 1.547 57.052 55.300 0.341 0.000 1.087 219 M CB -1.723 31.004 32.600 0.213 0.000 1.340 219 M HN 0.433 nan 8.290 nan 0.000 0.402 220 G N 0.583 109.637 108.800 0.422 0.000 2.587 220 G HA2 -0.024 3.936 3.960 -0.001 0.000 0.217 220 G HA3 -0.024 3.936 3.960 -0.001 0.000 0.217 220 G C 0.278 175.330 174.900 0.254 0.000 1.240 220 G CA 0.576 45.898 45.100 0.370 0.000 0.794 220 G HN 0.384 nan 8.290 nan 0.000 0.580 221 L N -0.355 121.008 121.223 0.234 0.000 2.415 221 L HA 0.702 5.041 4.340 -0.001 0.000 0.268 221 L C 0.674 177.676 176.870 0.219 0.000 0.984 221 L CA 0.604 55.550 54.840 0.177 0.000 0.853 221 L CB 1.936 44.033 42.059 0.063 0.000 1.215 221 L HN 0.457 nan 8.230 nan 0.000 0.419 222 G N 0.996 109.963 108.800 0.278 0.000 3.768 222 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.214 222 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.214 222 G C 0.549 175.701 174.900 0.420 0.000 1.058 222 G CA 0.322 45.620 45.100 0.329 0.000 0.890 222 G HN 0.227 nan 8.290 nan 0.000 0.393 223 V N 2.358 122.510 119.914 0.397 0.000 2.255 223 V HA 0.023 4.143 4.120 -0.001 0.000 0.243 223 V C 0.152 176.422 176.094 0.294 0.000 1.038 223 V CA 2.832 65.386 62.300 0.423 0.000 1.008 223 V CB -0.639 31.507 31.823 0.538 0.000 0.645 223 V HN 0.288 nan 8.190 nan 0.000 0.449 224 P HA -0.207 nan 4.420 nan 0.000 0.217 224 P C 1.560 178.945 177.300 0.141 0.000 1.148 224 P CA 1.654 64.769 63.100 0.025 0.000 0.828 224 P CB -0.084 31.608 31.700 -0.013 0.000 0.783 225 F N 0.146 120.167 119.950 0.119 0.000 2.187 225 F HA -0.036 4.490 4.527 -0.001 0.000 0.295 225 F C 1.802 177.694 175.800 0.153 0.000 1.091 225 F CA 1.428 59.519 58.000 0.151 0.000 1.308 225 F CB -0.830 38.288 39.000 0.197 0.000 1.030 225 F HN -0.162 nan 8.300 nan 0.000 0.487 226 N N 0.366 119.254 118.700 0.314 0.000 2.223 226 N HA -0.175 4.565 4.740 -0.001 0.000 0.185 226 N C 1.770 177.260 175.510 -0.033 0.000 1.016 226 N CA 0.936 54.127 53.050 0.235 0.000 0.863 226 N CB 0.055 38.789 38.487 0.413 0.000 0.983 226 N HN 0.181 nan 8.380 nan 0.000 0.429 227 I N 1.684 122.192 120.570 -0.103 0.000 2.036 227 I HA -0.256 3.914 4.170 -0.001 0.000 0.231 227 I C 2.590 178.468 176.117 -0.398 0.000 1.044 227 I CA 1.203 62.354 61.300 -0.249 0.000 1.315 227 I CB -1.638 36.216 38.000 -0.243 0.000 1.051 227 I HN 0.099 nan 8.210 nan 0.000 0.391 228 A N 0.079 122.747 122.820 -0.254 0.000 1.997 228 A HA -0.259 4.061 4.320 -0.001 0.000 0.221 228 A C 2.484 179.996 177.584 -0.119 0.000 1.172 228 A CA 2.280 54.264 52.037 -0.090 0.000 0.645 228 A CB -0.952 18.201 19.000 0.256 0.000 0.813 228 A HN 0.494 nan 8.150 nan 0.000 0.454 229 S N -3.079 112.451 115.700 -0.283 0.000 2.595 229 S HA -0.020 4.450 4.470 -0.001 0.000 0.235 229 S C 1.155 175.574 174.600 -0.301 0.000 0.974 229 S CA 1.086 59.103 58.200 -0.305 0.000 0.942 229 S CB -0.360 62.683 63.200 -0.262 0.000 0.766 229 S HN 0.660 nan 8.310 nan 0.000 0.536 230 Y N -0.897 119.168 120.300 -0.392 0.000 2.476 230 Y HA 0.458 5.008 4.550 -0.001 0.000 0.274 230 Y C 2.169 177.786 175.900 -0.470 0.000 1.120 230 Y CA 0.107 57.950 58.100 -0.427 0.000 1.214 230 Y CB -0.317 37.742 38.460 -0.668 0.000 1.285 230 Y HN 0.237 nan 8.280 nan 0.000 0.520 231 A N -0.018 122.481 122.820 -0.535 0.000 2.019 231 A HA -0.154 4.165 4.320 -0.001 0.000 0.219 231 A C 1.960 179.511 177.584 -0.054 0.000 1.164 231 A CA 1.596 53.362 52.037 -0.452 0.000 0.644 231 A CB -0.645 17.802 19.000 -0.922 0.000 0.805 231 A HN 0.403 nan 8.150 nan 0.000 0.449 232 L N -0.967 120.301 121.223 0.075 0.000 2.072 232 L HA 0.026 4.366 4.340 -0.001 0.000 0.205 232 L C 2.036 178.932 176.870 0.044 0.000 1.079 232 L CA 1.666 56.633 54.840 0.211 0.000 0.752 232 L CB -0.574 41.502 42.059 0.028 0.000 0.906 232 L HN 0.305 nan 8.230 nan 0.000 0.436 233 L N -1.092 120.114 121.223 -0.027 0.000 2.456 233 L HA -0.073 4.267 4.340 -0.001 0.000 0.224 233 L C 1.980 178.916 176.870 0.111 0.000 1.148 233 L CA 1.715 56.554 54.840 -0.001 0.000 0.825 233 L CB -0.853 41.186 42.059 -0.034 0.000 0.937 233 L HN 0.298 nan 8.230 nan 0.000 0.450 234 T N -1.747 112.919 114.554 0.187 0.000 2.706 234 T HA -0.135 4.214 4.350 -0.001 0.000 0.255 234 T C 1.602 176.412 174.700 0.183 0.000 1.048 234 T CA 1.587 63.824 62.100 0.229 0.000 1.153 234 T CB -0.497 68.520 68.868 0.248 0.000 0.865 234 T HN 0.281 nan 8.240 nan 0.000 0.414 235 Y N 1.283 121.643 120.300 0.099 0.000 2.102 235 Y HA -0.248 4.302 4.550 -0.001 0.000 0.280 235 Y C 2.632 178.608 175.900 0.127 0.000 1.178 235 Y CA 1.513 59.692 58.100 0.132 0.000 1.146 235 Y CB -0.431 38.137 38.460 0.180 0.000 0.968 235 Y HN 0.158 nan 8.280 nan 0.000 0.504 236 M N -0.855 118.860 119.600 0.192 0.000 2.117 236 M HA -0.251 4.229 4.480 -0.001 0.000 0.262 236 M C 1.913 178.331 176.300 0.195 0.000 1.065 236 M CA 1.752 57.077 55.300 0.042 0.000 1.114 236 M CB -0.335 32.102 32.600 -0.271 0.000 1.361 236 M HN 0.276 nan 8.290 nan 0.000 0.408 237 I N -0.773 119.845 120.570 0.080 0.000 2.584 237 I HA -0.098 4.071 4.170 -0.001 0.000 0.255 237 I C 2.583 178.711 176.117 0.017 0.000 1.145 237 I CA 0.592 61.894 61.300 0.002 0.000 1.462 237 I CB -0.540 37.321 38.000 -0.232 0.000 1.102 237 I HN 0.190 nan 8.210 nan 0.000 0.433 238 A N 0.507 123.348 122.820 0.034 0.000 1.978 238 A HA -0.298 4.022 4.320 -0.001 0.000 0.220 238 A C 2.162 179.788 177.584 0.070 0.000 1.170 238 A CA 2.084 54.128 52.037 0.011 0.000 0.636 238 A CB -0.890 18.084 19.000 -0.045 0.000 0.810 238 A HN 0.507 nan 8.150 nan 0.000 0.448 239 H N -0.172 118.950 119.070 0.086 0.000 2.284 239 H HA 0.031 4.587 4.556 -0.001 0.000 0.304 239 H C 1.726 177.122 175.328 0.113 0.000 1.069 239 H CA 1.991 58.124 56.048 0.142 0.000 1.327 239 H CB -0.271 29.674 29.762 0.307 0.000 1.387 239 H HN 0.370 nan 8.280 nan 0.000 0.498 240 I N 0.372 121.053 120.570 0.186 0.000 2.423 240 I HA -0.224 3.945 4.170 -0.001 0.000 0.254 240 I C 1.920 178.014 176.117 -0.038 0.000 1.151 240 I CA 1.759 63.094 61.300 0.059 0.000 1.421 240 I CB -0.283 37.810 38.000 0.156 0.000 1.079 240 I HN 0.520 nan 8.210 nan 0.000 0.431 241 T N -2.619 111.912 114.554 -0.037 0.000 3.060 241 T HA 0.321 4.671 4.350 -0.001 0.000 0.249 241 T C 1.421 176.078 174.700 -0.071 0.000 1.079 241 T CA 0.325 62.389 62.100 -0.061 0.000 1.013 241 T CB 0.523 69.349 68.868 -0.070 0.000 0.975 241 T HN 0.477 nan 8.240 nan 0.000 0.518 242 G N 1.232 109.980 108.800 -0.086 0.000 2.204 242 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.244 242 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.244 242 G C -0.303 174.562 174.900 -0.058 0.000 1.062 242 G CA 0.066 45.116 45.100 -0.083 0.000 0.798 242 G HN 0.621 nan 8.290 nan 0.000 0.496 243 L N -1.192 120.002 121.223 -0.049 0.000 2.301 243 L HA 0.640 4.980 4.340 -0.001 0.000 0.264 243 L C 0.538 177.381 176.870 -0.044 0.000 1.016 243 L CA -1.262 53.552 54.840 -0.043 0.000 0.821 243 L CB 1.744 43.777 42.059 -0.042 0.000 1.346 243 L HN 0.016 nan 8.230 nan 0.000 0.429 244 K N 2.362 122.735 120.400 -0.046 0.000 2.174 244 K HA 0.333 4.653 4.320 -0.001 0.000 0.275 244 K C -2.399 174.146 176.600 -0.093 0.000 1.015 244 K CA -1.495 54.753 56.287 -0.066 0.000 0.933 244 K CB 0.893 33.369 32.500 -0.041 0.000 1.025 244 K HN 0.256 nan 8.250 nan 0.000 0.463 245 P HA 0.011 nan 4.420 nan 0.000 0.275 245 P C -0.391 176.859 177.300 -0.083 0.000 1.227 245 P CA -0.076 62.899 63.100 -0.209 0.000 0.781 245 P CB 1.560 32.905 31.700 -0.591 0.000 0.906 246 G N 2.932 111.731 108.800 -0.002 0.000 2.601 246 G HA2 0.211 4.170 3.960 -0.001 0.000 0.214 246 G HA3 0.211 4.170 3.960 -0.001 0.000 0.214 246 G C -0.909 174.020 174.900 0.048 0.000 2.067 246 G CA 0.014 45.135 45.100 0.035 0.000 0.774 246 G HN 0.501 nan 8.290 nan 0.000 0.729 247 D N -1.157 119.286 120.400 0.072 0.000 2.738 247 D HA 0.472 5.112 4.640 -0.001 0.000 0.237 247 D C -1.641 174.743 176.300 0.141 0.000 1.123 247 D CA -0.441 53.602 54.000 0.072 0.000 0.856 247 D CB 2.744 43.544 40.800 -0.001 0.000 1.552 247 D HN 0.135 nan 8.370 nan 0.000 0.480 248 F N 2.904 122.866 119.950 0.020 0.000 2.385 248 F HA 0.433 4.959 4.527 -0.001 0.000 0.360 248 F C -1.166 174.649 175.800 0.026 0.000 1.122 248 F CA -1.079 56.940 58.000 0.033 0.000 1.090 248 F CB 0.493 39.526 39.000 0.055 0.000 1.150 248 F HN 0.179 nan 8.300 nan 0.000 0.472 249 I N 6.754 126.943 120.570 -0.634 0.000 2.301 249 I HA 0.097 4.267 4.170 -0.001 0.000 0.292 249 I C 0.066 175.634 176.117 -0.915 0.000 1.046 249 I CA -0.186 60.741 61.300 -0.622 0.000 1.282 249 I CB 0.288 38.067 38.000 -0.368 0.000 1.409 249 I HN 0.621 nan 8.210 nan 0.000 0.484 250 H N 5.535 124.087 119.070 -0.862 0.000 2.741 250 H HA 0.296 4.852 4.556 -0.001 0.000 0.282 250 H C -0.646 174.527 175.328 -0.259 0.000 1.122 250 H CA -0.204 55.502 56.048 -0.569 0.000 1.293 250 H CB 0.681 30.359 29.762 -0.139 0.000 1.415 250 H HN 0.457 nan 8.280 nan 0.000 0.472 251 T N 7.117 121.555 114.554 -0.193 0.000 2.770 251 T HA 0.225 4.574 4.350 -0.001 0.000 0.297 251 T C -0.460 174.120 174.700 -0.200 0.000 0.997 251 T CA -0.677 61.320 62.100 -0.170 0.000 0.949 251 T CB 0.118 68.970 68.868 -0.027 0.000 0.941 251 T HN 0.364 nan 8.240 nan 0.000 0.457 252 L N 2.650 123.677 121.223 -0.326 0.000 2.325 252 L HA 0.630 4.969 4.340 -0.001 0.000 0.279 252 L C 1.405 178.131 176.870 -0.240 0.000 1.054 252 L CA -0.217 54.436 54.840 -0.311 0.000 0.804 252 L CB 0.751 42.624 42.059 -0.311 0.000 1.200 252 L HN 0.676 nan 8.230 nan 0.000 0.436 253 G N 0.254 108.894 108.800 -0.267 0.000 2.670 253 G HA2 -0.081 3.879 3.960 -0.001 0.000 0.219 253 G HA3 -0.081 3.879 3.960 -0.001 0.000 0.219 253 G C 0.028 175.055 174.900 0.211 0.000 1.342 253 G CA 0.110 45.157 45.100 -0.088 0.000 0.902 253 G HN 0.615 nan 8.290 nan 0.000 0.553 254 D N 1.853 122.350 120.400 0.161 0.000 2.522 254 D HA 0.434 5.074 4.640 -0.001 0.000 0.218 254 D C 0.183 176.393 176.300 -0.150 0.000 1.149 254 D CA -0.424 53.635 54.000 0.099 0.000 0.981 254 D CB 0.407 41.210 40.800 0.005 0.000 1.041 254 D HN 0.183 nan 8.370 nan 0.000 0.518 255 A N 4.579 127.360 122.820 -0.065 0.000 2.797 255 A HA 0.251 4.570 4.320 -0.001 0.000 0.296 255 A C -0.158 177.386 177.584 -0.067 0.000 1.580 255 A CA -0.425 51.545 52.037 -0.111 0.000 1.277 255 A CB -0.638 18.336 19.000 -0.043 0.000 1.101 255 A HN 0.659 nan 8.150 nan 0.000 0.562 256 H N -0.406 118.639 119.070 -0.042 0.000 2.567 256 H HA 0.796 5.351 4.556 -0.001 0.000 0.345 256 H C -0.950 174.273 175.328 -0.175 0.000 1.169 256 H CA -2.013 53.959 56.048 -0.127 0.000 1.227 256 H CB 0.669 30.306 29.762 -0.208 0.000 1.607 256 H HN 0.262 nan 8.280 nan 0.000 0.534 257 I N 2.124 122.685 120.570 -0.016 0.000 2.499 257 I HA 0.170 4.340 4.170 -0.001 0.000 0.288 257 I C -0.915 175.038 176.117 -0.274 0.000 1.048 257 I CA -0.892 60.356 61.300 -0.086 0.000 1.062 257 I CB 1.332 39.328 38.000 -0.007 0.000 1.238 257 I HN 0.551 nan 8.210 nan 0.000 0.426 258 Y N 5.447 125.554 120.300 -0.322 0.000 2.402 258 Y HA 0.054 4.604 4.550 -0.001 0.000 0.333 258 Y C 1.226 176.818 175.900 -0.513 0.000 1.076 258 Y CA -0.492 57.336 58.100 -0.452 0.000 1.299 258 Y CB 0.822 38.980 38.460 -0.504 0.000 1.197 258 Y HN 0.535 nan 8.280 nan 0.000 0.517 259 L N 2.622 123.787 121.223 -0.097 0.000 2.054 259 L HA -0.404 3.935 4.340 -0.001 0.000 0.220 259 L C 1.648 178.498 176.870 -0.034 0.000 1.081 259 L CA 1.966 56.771 54.840 -0.058 0.000 0.780 259 L CB -0.729 41.321 42.059 -0.015 0.000 0.893 259 L HN 0.710 nan 8.230 nan 0.000 0.438 260 N N -1.144 117.547 118.700 -0.014 0.000 2.310 260 N HA -0.250 4.489 4.740 -0.001 0.000 0.193 260 N C 1.397 177.091 175.510 0.307 0.000 1.001 260 N CA 1.991 55.123 53.050 0.138 0.000 0.890 260 N CB -0.638 37.973 38.487 0.206 0.000 0.972 260 N HN 0.669 nan 8.380 nan 0.000 0.445 261 H N -1.074 118.049 119.070 0.089 0.000 2.595 261 H HA 0.292 4.848 4.556 -0.000 0.000 0.265 261 H C 1.650 177.020 175.328 0.070 0.000 0.953 261 H CA -0.233 55.868 56.048 0.087 0.000 1.197 261 H CB 0.322 30.157 29.762 0.121 0.000 1.438 261 H HN 0.110 nan 8.280 nan 0.000 0.531 262 I N 2.286 122.941 120.570 0.142 0.000 2.229 262 I HA -0.325 3.844 4.170 -0.001 0.000 0.250 262 I C 2.418 178.583 176.117 0.079 0.000 1.096 262 I CA 1.460 62.811 61.300 0.085 0.000 1.358 262 I CB -0.192 37.833 38.000 0.042 0.000 1.047 262 I HN 0.472 nan 8.210 nan 0.000 0.422 263 E N 0.892 121.141 120.200 0.082 0.000 2.075 263 E HA -0.067 4.282 4.350 -0.001 0.000 0.190 263 E C -0.564 176.076 176.600 0.067 0.000 0.969 263 E CA 0.646 57.084 56.400 0.063 0.000 0.815 263 E CB -2.013 27.717 29.700 0.050 0.000 0.776 263 E HN 0.357 nan 8.360 nan 0.000 0.457 264 P HA -0.013 nan 4.420 nan 0.000 0.220 264 P C 1.702 179.049 177.300 0.079 0.000 1.148 264 P CA 0.951 64.093 63.100 0.069 0.000 0.803 264 P CB -0.076 31.664 31.700 0.067 0.000 0.782 265 L N -0.783 120.502 121.223 0.104 0.000 2.156 265 L HA -0.126 4.213 4.340 -0.001 0.000 0.208 265 L C 2.512 179.428 176.870 0.078 0.000 1.095 265 L CA 1.278 56.182 54.840 0.107 0.000 0.770 265 L CB -0.641 41.496 42.059 0.131 0.000 0.914 265 L HN -0.028 nan 8.230 nan 0.000 0.439 266 K N 0.891 121.328 120.400 0.062 0.000 1.969 266 K HA -0.206 4.113 4.320 -0.001 0.000 0.216 266 K C 2.052 178.674 176.600 0.037 0.000 1.048 266 K CA 1.513 57.826 56.287 0.044 0.000 0.948 266 K CB -0.055 32.466 32.500 0.035 0.000 0.726 266 K HN 0.064 nan 8.250 nan 0.000 0.442 267 I N 1.701 122.290 120.570 0.031 0.000 2.657 267 I HA -0.253 3.917 4.170 -0.001 0.000 0.261 267 I C 2.394 178.523 176.117 0.020 0.000 1.212 267 I CA 1.457 62.768 61.300 0.018 0.000 1.453 267 I CB -0.931 37.075 38.000 0.011 0.000 1.092 267 I HN 0.514 nan 8.210 nan 0.000 0.452 268 Q N 0.257 120.082 119.800 0.042 0.000 2.302 268 Q HA -0.096 4.244 4.340 -0.001 0.000 0.202 268 Q C 1.586 177.626 176.000 0.066 0.000 0.936 268 Q CA 0.155 55.992 55.803 0.058 0.000 0.886 268 Q CB 0.163 28.953 28.738 0.088 0.000 0.986 268 Q HN 0.324 nan 8.270 nan 0.000 0.487 269 L N 2.150 123.410 121.223 0.062 0.000 2.855 269 L HA -0.055 4.284 4.340 -0.001 0.000 0.257 269 L C 0.508 177.403 176.870 0.041 0.000 1.206 269 L CA 1.081 55.956 54.840 0.058 0.000 1.042 269 L CB -0.498 41.590 42.059 0.049 0.000 1.321 269 L HN 0.337 nan 8.230 nan 0.000 0.417 270 Q N -2.526 117.294 119.800 0.033 0.000 1.793 270 Q HA 0.160 4.500 4.340 -0.001 0.000 0.186 270 Q C 0.550 176.553 176.000 0.004 0.000 0.714 270 Q CA -0.472 55.341 55.803 0.016 0.000 0.808 270 Q CB 0.059 28.802 28.738 0.008 0.000 1.211 270 Q HN 0.272 nan 8.270 nan 0.000 0.402 271 R N 1.970 122.476 120.500 0.011 0.000 2.640 271 R HA 0.038 4.377 4.340 -0.001 0.000 0.270 271 R C -0.259 176.052 176.300 0.018 0.000 1.024 271 R CA 0.219 56.316 56.100 -0.005 0.000 1.085 271 R CB 0.440 30.770 30.300 0.049 0.000 0.963 271 R HN 0.085 nan 8.270 nan 0.000 0.426 272 E N 4.354 124.565 120.200 0.018 0.000 2.265 272 E HA 0.072 4.422 4.350 -0.001 0.000 0.272 272 E C -2.259 174.336 176.600 -0.009 0.000 1.067 272 E CA -1.669 54.743 56.400 0.020 0.000 0.900 272 E CB 0.684 30.406 29.700 0.036 0.000 1.017 272 E HN 0.168 nan 8.360 nan 0.000 0.431 273 P HA 0.035 nan 4.420 nan 0.000 0.267 273 P C -0.968 176.035 177.300 -0.495 0.000 1.328 273 P CA 0.277 63.105 63.100 -0.453 0.000 0.990 273 P CB 0.335 31.606 31.700 -0.716 0.000 1.168 274 R N 5.126 125.497 120.500 -0.215 0.000 2.308 274 R HA 0.259 4.599 4.340 -0.001 0.000 0.305 274 R C -2.129 174.239 176.300 0.113 0.000 1.053 274 R CA -2.069 54.006 56.100 -0.042 0.000 0.957 274 R CB -0.075 30.184 30.300 -0.069 0.000 1.022 274 R HN 0.279 nan 8.270 nan 0.000 0.461 275 P HA -0.224 nan 4.420 nan 0.000 0.255 275 P C -0.402 176.982 177.300 0.139 0.000 1.132 275 P CA 0.849 64.065 63.100 0.193 0.000 0.766 275 P CB 0.076 31.849 31.700 0.123 0.000 0.715 276 F N 5.604 125.626 119.950 0.120 0.000 2.682 276 F HA -0.031 4.495 4.527 -0.001 0.000 0.328 276 F C -0.614 175.226 175.800 0.067 0.000 1.207 276 F CA -0.306 57.751 58.000 0.095 0.000 1.379 276 F CB -0.737 38.283 39.000 0.033 0.000 1.100 276 F HN 0.371 nan 8.300 nan 0.000 0.621 277 P HA 0.256 nan 4.420 nan 0.000 0.344 277 P C -1.661 175.686 177.300 0.077 0.000 1.321 277 P CA -0.370 62.801 63.100 0.118 0.000 0.773 277 P CB 1.088 32.773 31.700 -0.025 0.000 1.723 278 K N -0.372 120.005 120.400 -0.039 0.000 2.739 278 K HA 0.242 4.562 4.320 -0.001 0.000 0.288 278 K C -1.008 175.497 176.600 -0.158 0.000 1.142 278 K CA -0.634 55.637 56.287 -0.027 0.000 1.060 278 K CB 0.755 33.273 32.500 0.030 0.000 1.338 278 K HN 0.210 nan 8.250 nan 0.000 0.514 279 L N 2.883 123.918 121.223 -0.314 0.000 2.534 279 L HA 0.185 4.525 4.340 -0.001 0.000 0.271 279 L C -0.388 176.380 176.870 -0.171 0.000 1.178 279 L CA 0.836 55.389 54.840 -0.479 0.000 0.907 279 L CB 0.115 41.637 42.059 -0.895 0.000 1.164 279 L HN 0.500 nan 8.230 nan 0.000 0.482 280 R N 4.186 124.638 120.500 -0.080 0.000 2.480 280 R HA 0.638 4.977 4.340 -0.001 0.000 0.306 280 R C -1.094 175.232 176.300 0.044 0.000 0.958 280 R CA -0.567 55.551 56.100 0.030 0.000 0.861 280 R CB 1.016 31.322 30.300 0.010 0.000 1.171 280 R HN 0.703 nan 8.270 nan 0.000 0.445 281 I N 5.347 125.952 120.570 0.059 0.000 2.395 281 I HA 0.133 4.303 4.170 -0.001 0.000 0.289 281 I C 0.677 176.758 176.117 -0.060 0.000 1.023 281 I CA 0.082 61.344 61.300 -0.063 0.000 1.350 281 I CB 1.338 39.250 38.000 -0.147 0.000 1.409 281 I HN 0.606 nan 8.210 nan 0.000 0.507 282 L N 5.617 126.774 121.223 -0.111 0.000 2.640 282 L HA 0.347 4.687 4.340 -0.001 0.000 0.230 282 L C 0.611 177.443 176.870 -0.062 0.000 1.123 282 L CA -0.092 54.710 54.840 -0.064 0.000 0.900 282 L CB -0.194 41.830 42.059 -0.059 0.000 1.146 282 L HN 0.583 nan 8.230 nan 0.000 0.484 283 R N 0.803 121.248 120.500 -0.093 0.000 2.510 283 R HA 0.216 4.556 4.340 -0.001 0.000 0.287 283 R C -0.628 175.658 176.300 -0.024 0.000 1.084 283 R CA -0.692 55.368 56.100 -0.068 0.000 0.934 283 R CB 1.241 31.477 30.300 -0.106 0.000 1.201 283 R HN -0.266 nan 8.270 nan 0.000 0.431 284 K N 4.353 124.786 120.400 0.055 0.000 2.395 284 K HA 0.073 4.393 4.320 -0.001 0.000 0.283 284 K C -0.957 175.690 176.600 0.079 0.000 1.068 284 K CA 0.210 56.592 56.287 0.158 0.000 1.039 284 K CB 0.425 32.960 32.500 0.058 0.000 0.924 284 K HN 0.445 nan 8.250 nan 0.000 0.468 285 V N 4.523 124.551 119.914 0.190 0.000 2.539 285 V HA 0.119 4.239 4.120 -0.001 0.000 0.292 285 V C 1.571 177.594 176.094 -0.117 0.000 1.045 285 V CA -0.452 61.750 62.300 -0.163 0.000 0.945 285 V CB 1.575 32.951 31.823 -0.744 0.000 0.993 285 V HN 0.820 nan 8.190 nan 0.000 0.464 286 E N 2.928 123.039 120.200 -0.148 0.000 2.045 286 E HA 0.095 4.444 4.350 -0.001 0.000 0.190 286 E C 0.602 177.151 176.600 -0.084 0.000 0.968 286 E CA 0.637 56.978 56.400 -0.099 0.000 0.813 286 E CB 0.350 30.004 29.700 -0.077 0.000 0.780 286 E HN 0.597 nan 8.360 nan 0.000 0.455 287 K N 0.258 120.599 120.400 -0.098 0.000 2.139 287 K HA 0.172 4.492 4.320 -0.001 0.000 0.243 287 K C 0.844 177.429 176.600 -0.025 0.000 0.983 287 K CA -0.469 55.794 56.287 -0.039 0.000 0.890 287 K CB 1.473 33.963 32.500 -0.016 0.000 1.090 287 K HN 0.009 nan 8.250 nan 0.000 0.445 288 I N 1.819 122.455 120.570 0.109 0.000 2.252 288 I HA -0.242 3.928 4.170 -0.001 0.000 0.245 288 I C 0.924 177.245 176.117 0.340 0.000 1.102 288 I CA 1.971 63.453 61.300 0.303 0.000 1.385 288 I CB -0.199 37.938 38.000 0.230 0.000 1.064 288 I HN 0.626 nan 8.210 nan 0.000 0.414 289 D N 0.473 120.980 120.400 0.178 0.000 2.117 289 D HA -0.185 4.454 4.640 -0.001 0.000 0.197 289 D C 1.492 177.868 176.300 0.127 0.000 0.987 289 D CA 1.369 55.465 54.000 0.160 0.000 0.829 289 D CB -0.504 40.358 40.800 0.103 0.000 0.961 289 D HN 0.337 nan 8.370 nan 0.000 0.460 290 D N -0.252 120.156 120.400 0.014 0.000 2.417 290 D HA -0.112 4.528 4.640 -0.001 0.000 0.225 290 D C -0.075 176.170 176.300 -0.092 0.000 0.983 290 D CA 0.458 54.416 54.000 -0.070 0.000 0.949 290 D CB -0.413 40.291 40.800 -0.161 0.000 0.879 290 D HN 0.193 nan 8.370 nan 0.000 0.520 291 F N 0.907 120.902 119.950 0.073 0.000 2.429 291 F HA 0.273 4.800 4.527 -0.001 0.000 0.348 291 F C 1.029 176.894 175.800 0.108 0.000 1.109 291 F CA -0.009 58.047 58.000 0.094 0.000 1.232 291 F CB 0.762 39.919 39.000 0.263 0.000 1.157 291 F HN -0.417 nan 8.300 nan 0.000 0.564 292 K N 0.975 121.565 120.400 0.317 0.000 2.508 292 K HA 0.589 4.909 4.320 -0.001 0.000 0.260 292 K C 0.365 177.136 176.600 0.285 0.000 0.949 292 K CA -0.669 55.749 56.287 0.218 0.000 0.834 292 K CB 1.926 34.481 32.500 0.091 0.000 1.365 292 K HN 0.494 nan 8.250 nan 0.000 0.437 293 A N 1.484 124.436 122.820 0.220 0.000 1.940 293 A HA -0.261 4.058 4.320 -0.001 0.000 0.221 293 A C 1.323 179.055 177.584 0.246 0.000 1.190 293 A CA 2.126 54.297 52.037 0.222 0.000 0.647 293 A CB -0.566 18.474 19.000 0.067 0.000 0.821 293 A HN 0.822 nan 8.150 nan 0.000 0.457 294 E N 0.205 120.476 120.200 0.118 0.000 2.482 294 E HA 0.008 4.358 4.350 -0.001 0.000 0.196 294 E C 0.921 177.509 176.600 -0.020 0.000 1.047 294 E CA 0.904 57.342 56.400 0.064 0.000 0.869 294 E CB -0.329 29.387 29.700 0.026 0.000 0.836 294 E HN 0.696 nan 8.360 nan 0.000 0.520 295 D N -0.436 119.876 120.400 -0.147 0.000 2.310 295 D HA -0.044 4.595 4.640 -0.001 0.000 0.212 295 D C -0.305 175.624 176.300 -0.618 0.000 0.965 295 D CA 0.761 54.485 54.000 -0.460 0.000 0.879 295 D CB 0.065 40.455 40.800 -0.682 0.000 0.921 295 D HN 0.139 nan 8.370 nan 0.000 0.510 296 F N -0.133 119.844 119.950 0.044 0.000 2.556 296 F HA 0.481 5.008 4.527 -0.001 0.000 0.327 296 F C 0.122 175.923 175.800 0.003 0.000 1.059 296 F CA -1.236 56.772 58.000 0.014 0.000 0.953 296 F CB 1.292 40.307 39.000 0.025 0.000 1.227 296 F HN -0.394 nan 8.300 nan 0.000 0.478 297 Q N 2.679 122.538 119.800 0.098 0.000 2.526 297 Q HA 0.319 4.659 4.340 -0.001 0.000 0.238 297 Q C -1.810 174.064 176.000 -0.210 0.000 0.866 297 Q CA -0.427 55.355 55.803 -0.036 0.000 0.801 297 Q CB 1.140 29.864 28.738 -0.023 0.000 1.380 297 Q HN 0.631 nan 8.270 nan 0.000 0.446 298 I N 4.444 124.749 120.570 -0.442 0.000 2.483 298 I HA 0.038 4.207 4.170 -0.001 0.000 0.291 298 I C 0.202 176.121 176.117 -0.331 0.000 1.112 298 I CA 0.565 61.491 61.300 -0.623 0.000 1.350 298 I CB -0.188 37.118 38.000 -1.156 0.000 1.419 298 I HN 0.631 nan 8.210 nan 0.000 0.523 299 E N 4.953 125.030 120.200 -0.206 0.000 2.185 299 E HA 0.670 5.020 4.350 -0.001 0.000 0.261 299 E C 0.419 176.992 176.600 -0.044 0.000 0.879 299 E CA -0.767 55.575 56.400 -0.097 0.000 0.756 299 E CB 1.686 31.349 29.700 -0.061 0.000 1.152 299 E HN 0.720 nan 8.360 nan 0.000 0.416 300 G N 2.583 111.381 108.800 -0.004 0.000 2.273 300 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.162 300 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.162 300 G C -0.746 174.208 174.900 0.090 0.000 1.006 300 G CA -0.436 44.685 45.100 0.035 0.000 0.704 300 G HN 0.502 nan 8.290 nan 0.000 0.487 301 Y N 3.004 123.249 120.300 -0.091 0.000 2.730 301 Y HA 0.388 4.938 4.550 -0.001 0.000 0.357 301 Y C 0.483 176.331 175.900 -0.086 0.000 1.167 301 Y CA -0.743 57.301 58.100 -0.094 0.000 1.579 301 Y CB -0.202 38.173 38.460 -0.142 0.000 1.262 301 Y HN 0.212 nan 8.280 nan 0.000 0.510 302 N N 9.001 127.630 118.700 -0.118 0.000 3.044 302 N HA 0.187 4.927 4.740 -0.001 0.000 0.254 302 N C -2.671 172.583 175.510 -0.428 0.000 1.253 302 N CA -1.520 51.386 53.050 -0.241 0.000 0.944 302 N CB 1.069 39.489 38.487 -0.112 0.000 1.217 302 N HN 0.365 nan 8.380 nan 0.000 0.498 303 P HA 0.244 nan 4.420 nan 0.000 0.342 303 P C -0.620 176.244 177.300 -0.727 0.000 1.397 303 P CA 0.219 62.896 63.100 -0.705 0.000 0.838 303 P CB 1.213 32.453 31.700 -0.767 0.000 2.030 304 H N -4.037 114.950 119.070 -0.139 0.000 2.960 304 H HA 0.406 4.962 4.556 -0.001 0.000 0.323 304 H C -2.095 173.201 175.328 -0.053 0.000 1.326 304 H CA -1.330 54.671 56.048 -0.078 0.000 1.124 304 H CB -0.498 29.236 29.762 -0.048 0.000 1.853 304 H HN 0.170 nan 8.280 nan 0.000 0.536 305 P HA 0.000 nan 4.420 nan 0.000 0.216 305 P CA 0.000 63.132 63.100 0.053 0.000 0.800 305 P CB 0.000 31.721 31.700 0.035 0.000 0.726