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 2wpf_1_D DATA FIRST_RESID -2 DATA SEQUENCE GSHMSKAFDL VVIGAGSGGL EAGWNAATLY GKRVAVVDVQ TSHGPPFYAA DATA SEQUENCE LGGTcVNVGc VPKKLMVTGA QYMDHLRESA GFGWEFDGSS VKANWKKLIA DATA SEQUENCE AKNEAVLDIN KSYEGMFNDT EGLDFFLGWG SLESKNVVVV RETADPKSAV DATA SEQUENCE KERLQADHIL LATGSWPQMP AIPGIEHCIS SNEAFYLPEP PRRVLTVGGG DATA SEQUENCE FISVEFAGIF NAYKPPGGKV TLCYRNNLIL RGFDETIREE VTKQLTANGI DATA SEQUENCE EIMTNENPAK VSLNTDGSKH VTFESGKTLD VDVVMMAIGR IPRTNDLQLG DATA SEQUENCE NVGVKLTPKG GVQVDEFSRT NVPNIYAIGD ITDRLMLTPV AINEGAALVD DATA SEQUENCE TVFGNKPRKT DHTRVASAVF SIPPIGTCGL IEEVAAKEFE KVAVYMSSFT DATA SEQUENCE PLMHNISGSK YKKFVAKIVT NHSDGTVLGV HLLGDGAPEI IQAVGVCLRL DATA SEQUENCE NAKISDFYNT IGVHPTSAEE LCSMRTPSYY YVKGEKMEKL P 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 -2 G C 0.000 174.954 174.900 0.091 0.000 0.946 -2 G CA 0.000 45.136 45.100 0.059 0.000 0.502 -1 S N -0.714 115.010 115.700 0.040 0.000 2.672 -1 S HA 0.802 5.268 4.470 -0.007 0.000 0.276 -1 S C -0.319 174.300 174.600 0.032 0.000 1.207 -1 S CA -0.278 57.897 58.200 -0.042 0.000 1.002 -1 S CB 0.909 64.065 63.200 -0.074 0.000 0.998 -1 S HN 0.944 nan 8.310 nan 0.000 0.542 0 H N -1.739 117.330 119.070 -0.001 0.000 3.017 0 H HA 0.543 5.095 4.556 -0.007 0.000 0.346 0 H C -1.198 174.128 175.328 -0.003 0.000 1.286 0 H CA -1.099 54.948 56.048 -0.001 0.000 1.120 0 H CB 0.383 30.147 29.762 0.003 0.000 1.860 0 H HN 0.395 nan 8.280 nan 0.000 0.542 1 M N 1.513 121.175 119.600 0.103 0.000 2.217 1 M HA 0.253 4.729 4.480 -0.007 0.000 0.354 1 M C -0.112 176.208 176.300 0.033 0.000 1.225 1 M CA -0.219 55.099 55.300 0.030 0.000 1.137 1 M CB 1.260 33.875 32.600 0.026 0.000 1.576 1 M HN 0.618 nan 8.290 nan 0.000 0.461 2 S N 2.918 118.613 115.700 -0.008 0.000 2.562 2 S HA 0.114 4.580 4.470 -0.007 0.000 0.281 2 S C -0.007 174.588 174.600 -0.007 0.000 1.333 2 S CA -0.492 57.708 58.200 -0.000 0.000 1.052 2 S CB 0.383 63.573 63.200 -0.017 0.000 0.884 2 S HN 0.428 nan 8.310 nan 0.000 0.506 3 K N 2.047 122.460 120.400 0.022 0.000 2.491 3 K HA 0.163 4.479 4.320 -0.007 0.000 0.279 3 K C -0.037 176.455 176.600 -0.179 0.000 1.026 3 K CA 0.155 56.417 56.287 -0.041 0.000 1.070 3 K CB 0.146 32.750 32.500 0.173 0.000 0.887 3 K HN 0.570 nan 8.250 nan 0.000 0.481 4 A N 3.759 126.285 122.820 -0.491 0.000 2.355 4 A HA 0.791 5.107 4.320 -0.007 0.000 0.324 4 A C -1.118 175.908 177.584 -0.931 0.000 1.117 4 A CA -0.736 51.045 52.037 -0.426 0.000 0.785 4 A CB 0.631 19.514 19.000 -0.194 0.000 1.254 4 A HN 0.542 nan 8.150 nan 0.000 0.453 5 F N 0.115 120.089 119.950 0.040 0.000 2.588 5 F HA 0.337 4.859 4.527 -0.007 0.000 0.310 5 F C 0.759 176.613 175.800 0.090 0.000 1.082 5 F CA -0.771 57.266 58.000 0.061 0.000 0.929 5 F CB 1.900 40.942 39.000 0.070 0.000 1.254 5 F HN 0.641 nan 8.300 nan 0.000 0.455 6 D N 0.717 121.268 120.400 0.252 0.000 2.144 6 D HA -0.084 4.551 4.640 -0.007 0.000 0.199 6 D C 0.103 176.669 176.300 0.443 0.000 0.984 6 D CA 1.783 55.965 54.000 0.303 0.000 0.834 6 D CB 0.388 41.238 40.800 0.084 0.000 0.955 6 D HN 0.165 nan 8.370 nan 0.000 0.465 7 L N 0.475 121.895 121.223 0.330 0.000 2.438 7 L HA 0.314 4.650 4.340 -0.007 0.000 0.270 7 L C -1.358 175.638 176.870 0.211 0.000 0.972 7 L CA -0.668 54.372 54.840 0.334 0.000 0.831 7 L CB 2.422 44.610 42.059 0.216 0.000 1.273 7 L HN -0.361 nan 8.230 nan 0.000 0.405 8 V N 5.554 125.575 119.914 0.177 0.000 2.384 8 V HA 0.559 4.675 4.120 -0.007 0.000 0.287 8 V C -0.436 175.705 176.094 0.078 0.000 1.020 8 V CA -0.701 61.615 62.300 0.027 0.000 0.850 8 V CB 1.835 33.634 31.823 -0.040 0.000 0.987 8 V HN 0.516 nan 8.190 nan 0.000 0.436 9 V N 6.498 126.445 119.914 0.055 0.000 2.370 9 V HA 0.478 4.594 4.120 -0.007 0.000 0.279 9 V C -0.061 176.061 176.094 0.047 0.000 1.029 9 V CA -0.385 61.970 62.300 0.092 0.000 0.870 9 V CB 1.582 33.485 31.823 0.133 0.000 0.984 9 V HN 0.672 nan 8.190 nan 0.000 0.451 10 I N 4.496 125.095 120.570 0.048 0.000 2.307 10 I HA 0.708 4.874 4.170 -0.007 0.000 0.289 10 I C 0.667 176.807 176.117 0.038 0.000 1.021 10 I CA -0.087 61.220 61.300 0.012 0.000 1.224 10 I CB 1.309 39.309 38.000 0.000 0.000 1.376 10 I HN 0.878 nan 8.210 nan 0.000 0.470 11 G N 4.548 113.368 108.800 0.034 0.000 3.353 11 G HA2 0.107 4.063 3.960 -0.007 0.000 0.682 11 G HA3 0.107 4.063 3.960 -0.007 0.000 0.682 11 G C -0.277 174.700 174.900 0.128 0.000 1.192 11 G CA -0.415 44.726 45.100 0.067 0.000 1.111 11 G HN 0.897 nan 8.290 nan 0.000 0.493 12 A N 1.621 124.543 122.820 0.170 0.000 3.197 12 A HA 0.743 5.059 4.320 -0.007 0.000 0.263 12 A C 1.382 179.088 177.584 0.204 0.000 1.524 12 A CA 1.199 53.384 52.037 0.247 0.000 1.176 12 A CB -0.305 18.910 19.000 0.358 0.000 1.096 12 A HN 1.941 nan 8.150 nan 0.000 0.655 13 G N -0.862 108.037 108.800 0.164 0.000 2.890 13 G HA2 0.382 4.338 3.960 -0.007 0.000 0.189 13 G HA3 0.382 4.338 3.960 -0.007 0.000 0.189 13 G C 1.087 176.063 174.900 0.127 0.000 1.342 13 G CA 0.514 45.705 45.100 0.152 0.000 1.026 13 G HN 0.236 nan 8.290 nan 0.000 0.579 14 S N -0.309 115.461 115.700 0.118 0.000 2.359 14 S HA -0.112 4.354 4.470 -0.007 0.000 0.224 14 S C 2.404 177.052 174.600 0.081 0.000 1.035 14 S CA 1.843 60.097 58.200 0.091 0.000 1.018 14 S CB -0.651 62.604 63.200 0.092 0.000 0.876 14 S HN 0.744 nan 8.310 nan 0.000 0.448 15 G N 0.842 109.701 108.800 0.098 0.000 2.404 15 G HA2 0.052 4.008 3.960 -0.007 0.000 0.214 15 G HA3 0.052 4.008 3.960 -0.007 0.000 0.214 15 G C 1.472 176.437 174.900 0.110 0.000 1.189 15 G CA 0.790 45.950 45.100 0.100 0.000 0.789 15 G HN 0.556 nan 8.290 nan 0.000 0.533 16 G N 0.847 109.720 108.800 0.123 0.000 2.418 16 G HA2 -0.147 3.809 3.960 -0.007 0.000 0.217 16 G HA3 -0.147 3.809 3.960 -0.007 0.000 0.217 16 G C 1.816 176.802 174.900 0.143 0.000 1.158 16 G CA 0.762 45.946 45.100 0.140 0.000 0.771 16 G HN 0.402 nan 8.290 nan 0.000 0.545 17 L N -0.110 121.183 121.223 0.116 0.000 2.072 17 L HA 0.026 4.362 4.340 -0.007 0.000 0.205 17 L C 2.737 179.644 176.870 0.061 0.000 1.079 17 L CA 1.313 56.195 54.840 0.071 0.000 0.752 17 L CB -0.331 41.704 42.059 -0.039 0.000 0.906 17 L HN 0.273 nan 8.230 nan 0.000 0.436 18 E N 0.749 120.979 120.200 0.051 0.000 2.038 18 E HA -0.244 4.101 4.350 -0.007 0.000 0.195 18 E C 2.143 178.831 176.600 0.146 0.000 1.000 18 E CA 1.720 58.166 56.400 0.078 0.000 0.803 18 E CB -0.112 29.622 29.700 0.058 0.000 0.750 18 E HN 0.364 nan 8.360 nan 0.000 0.448 19 A N 0.360 123.261 122.820 0.136 0.000 1.883 19 A HA -0.090 4.226 4.320 -0.007 0.000 0.217 19 A C 2.502 180.177 177.584 0.151 0.000 1.186 19 A CA 2.038 54.167 52.037 0.153 0.000 0.624 19 A CB -1.578 17.513 19.000 0.152 0.000 0.822 19 A HN 0.451 nan 8.150 nan 0.000 0.444 20 G N -1.232 107.660 108.800 0.152 0.000 2.514 20 G HA2 -0.332 3.624 3.960 -0.007 0.000 0.217 20 G HA3 -0.332 3.624 3.960 -0.007 0.000 0.217 20 G C 1.546 176.504 174.900 0.096 0.000 1.198 20 G CA 1.042 46.222 45.100 0.134 0.000 0.780 20 G HN 0.689 nan 8.290 nan 0.000 0.565 21 W N 1.708 122.949 121.300 -0.098 0.000 2.318 21 W HA -0.180 4.475 4.660 -0.008 0.000 0.313 21 W C 2.186 178.640 176.519 -0.107 0.000 1.221 21 W CA 1.721 58.977 57.345 -0.148 0.000 1.266 21 W CB -0.295 29.056 29.460 -0.181 0.000 1.150 21 W HN 0.188 nan 8.180 nan 0.000 0.496 22 N N 0.736 119.482 118.700 0.077 0.000 2.120 22 N HA -0.138 4.597 4.740 -0.007 0.000 0.188 22 N C 1.931 177.380 175.510 -0.101 0.000 1.024 22 N CA 2.394 55.422 53.050 -0.035 0.000 0.852 22 N CB -1.186 37.380 38.487 0.131 0.000 1.003 22 N HN 0.192 nan 8.380 nan 0.000 0.424 23 A N 0.755 123.578 122.820 0.005 0.000 1.902 23 A HA 0.017 4.333 4.320 -0.007 0.000 0.217 23 A C 2.320 179.797 177.584 -0.178 0.000 1.181 23 A CA 2.030 54.041 52.037 -0.043 0.000 0.623 23 A CB -0.934 17.934 19.000 -0.221 0.000 0.818 23 A HN 0.322 nan 8.150 nan 0.000 0.443 24 A N -0.614 122.072 122.820 -0.224 0.000 1.873 24 A HA -0.062 4.254 4.320 -0.007 0.000 0.215 24 A C 2.433 179.790 177.584 -0.379 0.000 1.186 24 A CA 2.557 54.435 52.037 -0.264 0.000 0.616 24 A CB -1.132 17.721 19.000 -0.245 0.000 0.823 24 A HN 0.773 nan 8.150 nan 0.000 0.442 25 T N -2.848 111.350 114.554 -0.594 0.000 3.044 25 T HA 0.245 4.591 4.350 -0.007 0.000 0.255 25 T C 1.641 176.042 174.700 -0.498 0.000 1.073 25 T CA 0.912 62.615 62.100 -0.662 0.000 1.125 25 T CB -0.214 67.960 68.868 -1.157 0.000 0.908 25 T HN 0.245 nan 8.240 nan 0.000 0.480 26 L N -1.527 119.368 121.223 -0.547 0.000 2.357 26 L HA 0.330 4.666 4.340 -0.007 0.000 0.211 26 L C 1.417 177.810 176.870 -0.796 0.000 1.075 26 L CA 0.514 54.932 54.840 -0.703 0.000 0.830 26 L CB -0.106 41.379 42.059 -0.956 0.000 0.996 26 L HN 0.170 nan 8.230 nan 0.000 0.467 27 Y N -0.211 120.019 120.300 -0.117 0.000 2.531 27 Y HA 0.418 4.965 4.550 -0.005 0.000 0.249 27 Y C 1.580 177.417 175.900 -0.105 0.000 1.168 27 Y CA -0.324 57.730 58.100 -0.078 0.000 1.226 27 Y CB 0.201 38.647 38.460 -0.023 0.000 1.177 27 Y HN 0.154 nan 8.280 nan 0.000 0.527 28 G N 0.790 109.546 108.800 -0.073 0.000 2.225 28 G HA2 -0.275 3.680 3.960 -0.007 0.000 0.267 28 G HA3 -0.275 3.680 3.960 -0.007 0.000 0.267 28 G C 0.168 175.026 174.900 -0.071 0.000 1.024 28 G CA -0.042 45.010 45.100 -0.079 0.000 0.784 28 G HN 0.040 nan 8.290 nan 0.000 0.507 29 K N -0.569 119.758 120.400 -0.122 0.000 2.126 29 K HA 0.500 4.816 4.320 -0.007 0.000 0.257 29 K C 0.570 177.120 176.600 -0.083 0.000 1.007 29 K CA -1.031 55.155 56.287 -0.170 0.000 0.928 29 K CB 0.777 32.994 32.500 -0.472 0.000 1.013 29 K HN 0.279 nan 8.250 nan 0.000 0.473 30 R N 0.816 121.312 120.500 -0.007 0.000 2.221 30 R HA 0.320 4.656 4.340 -0.007 0.000 0.327 30 R C -1.221 175.270 176.300 0.317 0.000 1.033 30 R CA -0.303 55.876 56.100 0.131 0.000 0.887 30 R CB 0.387 30.731 30.300 0.073 0.000 1.057 30 R HN 0.296 nan 8.270 nan 0.000 0.455 31 V N 3.730 123.860 119.914 0.360 0.000 2.577 31 V HA 0.723 4.839 4.120 -0.007 0.000 0.303 31 V C -0.533 175.615 176.094 0.089 0.000 1.042 31 V CA -0.914 61.511 62.300 0.208 0.000 0.872 31 V CB 1.803 33.681 31.823 0.091 0.000 0.998 31 V HN 0.927 nan 8.190 nan 0.000 0.423 32 A N 4.458 127.071 122.820 -0.344 0.000 2.317 32 A HA 0.900 5.216 4.320 -0.007 0.000 0.327 32 A C -0.761 176.760 177.584 -0.105 0.000 1.178 32 A CA -0.537 51.164 52.037 -0.560 0.000 0.817 32 A CB 1.403 19.547 19.000 -1.426 0.000 1.189 32 A HN 0.773 nan 8.150 nan 0.000 0.489 33 V N 2.852 122.812 119.914 0.077 0.000 2.487 33 V HA 0.478 4.593 4.120 -0.007 0.000 0.298 33 V C -0.355 175.690 176.094 -0.081 0.000 1.028 33 V CA -0.616 61.751 62.300 0.112 0.000 0.860 33 V CB 1.473 33.541 31.823 0.408 0.000 0.991 33 V HN 0.640 nan 8.190 nan 0.000 0.427 34 V N 3.557 123.410 119.914 -0.102 0.000 2.435 34 V HA 0.635 4.750 4.120 -0.007 0.000 0.290 34 V C -0.405 175.597 176.094 -0.154 0.000 1.030 34 V CA -0.243 61.909 62.300 -0.247 0.000 0.881 34 V CB 1.646 33.355 31.823 -0.189 0.000 0.983 34 V HN 0.953 nan 8.190 nan 0.000 0.445 35 D N 1.659 121.930 120.400 -0.214 0.000 2.579 35 D HA 0.354 4.990 4.640 -0.007 0.000 0.257 35 D C 0.464 176.642 176.300 -0.203 0.000 1.176 35 D CA -0.310 53.644 54.000 -0.076 0.000 0.914 35 D CB 2.992 43.928 40.800 0.227 0.000 1.431 35 D HN 0.380 nan 8.370 nan 0.000 0.454 36 V N -0.876 118.822 119.914 -0.361 0.000 3.406 36 V HA 0.306 4.421 4.120 -0.007 0.000 0.263 36 V C 0.463 176.507 176.094 -0.084 0.000 1.172 36 V CA 0.833 62.771 62.300 -0.604 0.000 1.140 36 V CB 0.053 30.997 31.823 -1.465 0.000 0.784 36 V HN 0.412 nan 8.190 nan 0.000 0.467 37 Q N -0.291 119.555 119.800 0.077 0.000 2.391 37 Q HA 0.405 4.741 4.340 -0.007 0.000 0.279 37 Q C 0.553 176.634 176.000 0.134 0.000 1.028 37 Q CA 0.356 56.250 55.803 0.152 0.000 0.836 37 Q CB 2.363 31.206 28.738 0.175 0.000 1.414 37 Q HN 0.424 nan 8.270 nan 0.000 0.397 38 T N -2.382 112.217 114.554 0.075 0.000 3.065 38 T HA 0.173 4.519 4.350 -0.007 0.000 0.252 38 T C 0.577 175.238 174.700 -0.064 0.000 1.099 38 T CA 0.671 62.735 62.100 -0.060 0.000 1.063 38 T CB 0.084 68.914 68.868 -0.064 0.000 0.948 38 T HN 0.443 nan 8.240 nan 0.000 0.506 39 S N 0.756 116.439 115.700 -0.028 0.000 2.607 39 S HA 0.516 4.982 4.470 -0.007 0.000 0.273 39 S C -0.545 174.033 174.600 -0.038 0.000 1.148 39 S CA -1.118 57.064 58.200 -0.029 0.000 0.833 39 S CB 0.927 64.091 63.200 -0.061 0.000 1.130 39 S HN 0.700 nan 8.310 nan 0.000 0.470 40 H N -0.158 118.911 119.070 -0.002 0.000 2.757 40 H HA 0.672 5.223 4.556 -0.007 0.000 0.370 40 H C 0.779 176.103 175.328 -0.006 0.000 1.172 40 H CA 0.407 56.481 56.048 0.043 0.000 1.426 40 H CB -0.122 29.694 29.762 0.090 0.000 1.438 40 H HN 1.654 nan 8.280 nan 0.000 0.612 41 G N 0.506 109.288 108.800 -0.030 0.000 2.434 41 G HA2 -0.064 3.892 3.960 -0.007 0.000 0.671 41 G HA3 -0.064 3.892 3.960 -0.007 0.000 0.671 41 G C -3.078 171.335 174.900 -0.813 0.000 1.280 41 G CA -0.785 44.014 45.100 -0.502 0.000 0.975 41 G HN 0.775 nan 8.290 nan 0.000 0.510 42 P HA 0.229 nan 4.420 nan 0.000 0.269 42 P C -1.719 175.175 177.300 -0.675 0.000 1.209 42 P CA -0.767 61.682 63.100 -1.085 0.000 0.776 42 P CB 0.796 32.081 31.700 -0.692 0.000 0.876 43 P HA 0.073 nan 4.420 nan 0.000 0.234 43 P C 0.588 177.614 177.300 -0.457 0.000 1.175 43 P CA 0.975 63.669 63.100 -0.678 0.000 0.801 43 P CB 0.144 31.365 31.700 -0.798 0.000 0.891 44 F N -2.512 117.394 119.950 -0.075 0.000 2.721 44 F HA 0.226 4.748 4.527 -0.007 0.000 0.301 44 F C 1.311 177.362 175.800 0.417 0.000 1.096 44 F CA -0.725 57.428 58.000 0.255 0.000 1.308 44 F CB -0.680 38.439 39.000 0.197 0.000 1.086 44 F HN -0.254 nan 8.300 nan 0.000 0.587 45 Y N -1.182 119.303 120.300 0.308 0.000 2.728 45 Y HA -0.402 4.143 4.550 -0.007 0.000 0.481 45 Y C 1.625 177.683 175.900 0.263 0.000 1.108 45 Y CA 0.323 58.578 58.100 0.257 0.000 2.921 45 Y CB -1.935 36.699 38.460 0.289 0.000 1.016 45 Y HN 0.024 nan 8.280 nan 0.000 0.580 46 A N 1.528 124.639 122.820 0.485 0.000 2.313 46 A HA 0.787 5.103 4.320 -0.007 0.000 0.261 46 A C 0.498 178.225 177.584 0.239 0.000 1.090 46 A CA 0.713 52.943 52.037 0.321 0.000 0.807 46 A CB 0.521 19.719 19.000 0.330 0.000 1.055 46 A HN 1.498 nan 8.150 nan 0.000 0.492 47 A N -0.598 122.325 122.820 0.171 0.000 2.483 47 A HA 0.545 4.861 4.320 -0.007 0.000 0.306 47 A C -0.797 176.859 177.584 0.121 0.000 1.137 47 A CA -0.577 51.537 52.037 0.129 0.000 0.626 47 A CB -0.273 18.792 19.000 0.108 0.000 1.352 47 A HN 1.924 nan 8.150 nan 0.000 0.508 48 L N 1.070 122.341 121.223 0.079 0.000 2.706 48 L HA 0.357 4.693 4.340 -0.007 0.000 0.282 48 L C 1.363 178.335 176.870 0.169 0.000 1.219 48 L CA 2.900 57.779 54.840 0.065 0.000 0.935 48 L CB -0.140 41.807 42.059 -0.187 0.000 1.204 48 L HN 2.255 nan 8.230 nan 0.000 0.491 49 G N 1.849 110.821 108.800 0.288 0.000 2.232 49 G HA2 0.094 4.049 3.960 -0.007 0.000 0.226 49 G HA3 0.094 4.049 3.960 -0.007 0.000 0.226 49 G C 1.130 176.157 174.900 0.213 0.000 0.996 49 G CA 0.135 45.443 45.100 0.347 0.000 0.626 49 G HN 2.073 nan 8.290 nan 0.000 0.509 50 G N -1.410 107.494 108.800 0.173 0.000 2.741 50 G HA2 0.078 4.034 3.960 -0.007 0.000 0.222 50 G HA3 0.078 4.034 3.960 -0.007 0.000 0.222 50 G C 0.773 175.755 174.900 0.137 0.000 1.364 50 G CA 0.742 45.935 45.100 0.156 0.000 0.866 50 G HN 1.222 nan 8.290 nan 0.000 0.555 51 T N -0.553 114.090 114.554 0.148 0.000 2.777 51 T HA -0.162 4.184 4.350 -0.007 0.000 0.266 51 T C 2.489 177.238 174.700 0.081 0.000 1.040 51 T CA 2.446 64.630 62.100 0.140 0.000 1.141 51 T CB -0.528 68.445 68.868 0.175 0.000 0.868 51 T HN 0.938 nan 8.240 nan 0.000 0.444 52 c N 1.080 119.734 118.600 0.089 0.000 2.413 52 c HA -0.080 4.486 4.570 -0.007 0.000 0.278 52 c C 2.768 176.853 174.090 -0.008 0.000 1.224 52 c CA 0.787 57.151 56.329 0.058 0.000 1.732 52 c CB -1.196 41.359 42.510 0.075 0.000 2.050 52 c HN 0.381 nan 8.230 nan 0.000 0.463 53 V N 1.879 121.794 119.914 0.001 0.000 2.332 53 V HA -0.210 3.906 4.120 -0.007 0.000 0.248 53 V C 2.274 178.290 176.094 -0.131 0.000 1.055 53 V CA 2.482 64.741 62.300 -0.069 0.000 1.038 53 V CB -0.699 31.090 31.823 -0.057 0.000 0.651 53 V HN 0.598 nan 8.190 nan 0.000 0.450 54 N N -0.129 118.521 118.700 -0.082 0.000 2.368 54 N HA 0.026 4.762 4.740 -0.007 0.000 0.178 54 N C 0.878 176.243 175.510 -0.241 0.000 1.021 54 N CA 1.671 54.678 53.050 -0.071 0.000 0.875 54 N CB 1.031 39.574 38.487 0.092 0.000 1.020 54 N HN 0.536 nan 8.380 nan 0.000 0.433 55 V N -3.014 116.722 119.914 -0.297 0.000 3.342 55 V HA 0.689 4.805 4.120 -0.007 0.000 0.494 55 V C 0.171 176.054 176.094 -0.351 0.000 1.598 55 V CA -0.369 61.537 62.300 -0.656 0.000 1.948 55 V CB 0.573 32.347 31.823 -0.081 0.000 1.274 55 V HN 0.180 nan 8.190 nan 0.000 0.650 56 G N -0.094 108.553 108.800 -0.254 0.000 3.255 56 G HA2 0.272 4.228 3.960 -0.007 0.000 0.161 56 G HA3 0.272 4.228 3.960 -0.007 0.000 0.161 56 G C 0.838 175.785 174.900 0.078 0.000 1.173 56 G CA 0.648 45.798 45.100 0.084 0.000 1.106 56 G HN 0.332 nan 8.290 nan 0.000 0.650 57 c N 0.204 118.857 118.600 0.089 0.000 2.393 57 c HA 0.000 4.566 4.570 -0.007 0.000 0.276 57 c C 2.824 176.885 174.090 -0.048 0.000 1.215 57 c CA 1.040 57.402 56.329 0.056 0.000 1.743 57 c CB -1.516 41.029 42.510 0.058 0.000 2.044 57 c HN 0.276 nan 8.230 nan 0.000 0.464 58 V N 3.088 122.953 119.914 -0.082 0.000 2.223 58 V HA -0.148 3.968 4.120 -0.007 0.000 0.244 58 V C 0.360 176.359 176.094 -0.159 0.000 1.045 58 V CA 2.783 65.005 62.300 -0.130 0.000 1.000 58 V CB -2.006 29.736 31.823 -0.135 0.000 0.635 58 V HN 0.373 nan 8.190 nan 0.000 0.445 59 P HA -0.196 nan 4.420 nan 0.000 0.218 59 P C 1.379 178.682 177.300 0.005 0.000 1.149 59 P CA 1.850 64.842 63.100 -0.180 0.000 0.817 59 P CB -0.064 31.391 31.700 -0.408 0.000 0.785 60 K N 0.777 121.232 120.400 0.093 0.000 2.103 60 K HA -0.125 4.191 4.320 -0.007 0.000 0.204 60 K C 2.170 178.668 176.600 -0.170 0.000 1.052 60 K CA 1.487 57.777 56.287 0.005 0.000 0.945 60 K CB -0.787 31.723 32.500 0.017 0.000 0.722 60 K HN -0.126 nan 8.250 nan 0.000 0.443 61 K N 1.175 121.452 120.400 -0.205 0.000 2.057 61 K HA 0.058 4.374 4.320 -0.007 0.000 0.206 61 K C 1.900 178.357 176.600 -0.238 0.000 1.050 61 K CA 1.352 57.431 56.287 -0.347 0.000 0.935 61 K CB -0.381 31.855 32.500 -0.440 0.000 0.715 61 K HN 0.276 nan 8.250 nan 0.000 0.439 62 L N -0.069 121.045 121.223 -0.181 0.000 2.042 62 L HA -0.194 4.142 4.340 -0.007 0.000 0.210 62 L C 2.496 179.292 176.870 -0.123 0.000 1.076 62 L CA 1.612 56.370 54.840 -0.138 0.000 0.749 62 L CB -0.377 41.596 42.059 -0.143 0.000 0.893 62 L HN 0.293 nan 8.230 nan 0.000 0.432 63 M N -1.303 118.199 119.600 -0.163 0.000 2.200 63 M HA -0.150 4.326 4.480 -0.007 0.000 0.265 63 M C 2.265 178.497 176.300 -0.113 0.000 1.066 63 M CA 1.144 56.331 55.300 -0.188 0.000 1.127 63 M CB -0.287 32.131 32.600 -0.303 0.000 1.379 63 M HN 0.017 nan 8.290 nan 0.000 0.420 64 V N 0.225 120.047 119.914 -0.152 0.000 2.295 64 V HA -0.268 3.848 4.120 -0.007 0.000 0.246 64 V C 2.326 178.389 176.094 -0.052 0.000 1.049 64 V CA 2.355 64.598 62.300 -0.094 0.000 1.024 64 V CB -1.181 30.591 31.823 -0.084 0.000 0.648 64 V HN 0.512 nan 8.190 nan 0.000 0.447 65 T N 0.448 114.956 114.554 -0.076 0.000 2.665 65 T HA -0.190 4.156 4.350 -0.007 0.000 0.268 65 T C 1.929 176.635 174.700 0.010 0.000 1.035 65 T CA 1.711 63.769 62.100 -0.070 0.000 1.151 65 T CB -0.826 68.013 68.868 -0.047 0.000 0.862 65 T HN 0.629 nan 8.240 nan 0.000 0.438 66 G N 1.170 110.077 108.800 0.179 0.000 2.440 66 G HA2 -0.083 3.872 3.960 -0.007 0.000 0.218 66 G HA3 -0.083 3.872 3.960 -0.007 0.000 0.218 66 G C 1.843 176.975 174.900 0.386 0.000 1.154 66 G CA 0.943 46.303 45.100 0.433 0.000 0.767 66 G HN 0.615 nan 8.290 nan 0.000 0.552 67 A N 0.278 123.267 122.820 0.281 0.000 1.972 67 A HA -0.057 4.259 4.320 -0.007 0.000 0.219 67 A C 2.292 179.873 177.584 -0.004 0.000 1.169 67 A CA 1.843 53.988 52.037 0.181 0.000 0.635 67 A CB -0.381 18.708 19.000 0.148 0.000 0.810 67 A HN 0.459 nan 8.150 nan 0.000 0.446 68 Q N -1.642 118.088 119.800 -0.117 0.000 2.364 68 Q HA -0.180 4.156 4.340 -0.007 0.000 0.209 68 Q C 1.385 177.149 176.000 -0.392 0.000 0.977 68 Q CA 1.396 57.013 55.803 -0.310 0.000 0.885 68 Q CB -0.325 28.174 28.738 -0.397 0.000 0.941 68 Q HN 0.866 nan 8.270 nan 0.000 0.464 69 Y N -0.151 120.135 120.300 -0.023 0.000 2.421 69 Y HA -0.183 4.362 4.550 -0.008 0.000 0.292 69 Y C 2.148 178.035 175.900 -0.022 0.000 1.136 69 Y CA 1.023 59.142 58.100 0.031 0.000 1.255 69 Y CB -0.285 38.193 38.460 0.030 0.000 0.991 69 Y HN 0.199 nan 8.280 nan 0.000 0.552 70 M N 0.227 119.852 119.600 0.043 0.000 2.082 70 M HA -0.273 4.203 4.480 -0.007 0.000 0.258 70 M C 1.299 177.623 176.300 0.040 0.000 1.069 70 M CA 2.294 57.606 55.300 0.020 0.000 1.102 70 M CB -0.095 32.489 32.600 -0.026 0.000 1.336 70 M HN 0.058 nan 8.290 nan 0.000 0.404 71 D N -0.668 119.709 120.400 -0.039 0.000 2.097 71 D HA -0.125 4.511 4.640 -0.007 0.000 0.197 71 D C 1.735 178.046 176.300 0.018 0.000 0.984 71 D CA 1.679 55.656 54.000 -0.038 0.000 0.826 71 D CB -0.530 40.181 40.800 -0.149 0.000 0.973 71 D HN 0.598 nan 8.370 nan 0.000 0.460 72 H N -0.084 119.028 119.070 0.069 0.000 2.319 72 H HA -0.049 4.503 4.556 -0.006 0.000 0.299 72 H C 2.184 177.597 175.328 0.142 0.000 1.092 72 H CA 0.787 56.881 56.048 0.077 0.000 1.302 72 H CB -0.071 29.714 29.762 0.038 0.000 1.373 72 H HN 0.056 nan 8.280 nan 0.000 0.497 73 L N 0.146 121.542 121.223 0.289 0.000 2.017 73 L HA -0.209 4.126 4.340 -0.007 0.000 0.208 73 L C 2.738 179.835 176.870 0.378 0.000 1.073 73 L CA 1.418 56.462 54.840 0.341 0.000 0.745 73 L CB -0.350 41.885 42.059 0.293 0.000 0.894 73 L HN 0.249 nan 8.230 nan 0.000 0.432 74 R N 0.620 121.272 120.500 0.253 0.000 2.073 74 R HA -0.185 4.150 4.340 -0.007 0.000 0.234 74 R C 2.057 178.489 176.300 0.219 0.000 1.134 74 R CA 1.760 57.979 56.100 0.199 0.000 0.952 74 R CB -0.142 30.245 30.300 0.144 0.000 0.850 74 R HN 0.383 nan 8.270 nan 0.000 0.433 75 E N 0.333 120.682 120.200 0.248 0.000 2.268 75 E HA -0.127 4.218 4.350 -0.007 0.000 0.195 75 E C 1.874 178.722 176.600 0.413 0.000 0.995 75 E CA 1.210 57.797 56.400 0.310 0.000 0.836 75 E CB 0.063 29.958 29.700 0.325 0.000 0.763 75 E HN 0.498 nan 8.360 nan 0.000 0.491 76 S N 0.815 116.741 115.700 0.377 0.000 2.440 76 S HA -0.142 4.324 4.470 -0.007 0.000 0.238 76 S C 2.122 177.053 174.600 0.550 0.000 1.010 76 S CA 0.864 59.340 58.200 0.460 0.000 0.972 76 S CB -0.112 63.286 63.200 0.329 0.000 0.774 76 S HN 0.286 nan 8.310 nan 0.000 0.501 77 A N 1.759 124.786 122.820 0.346 0.000 1.929 77 A HA 0.306 4.622 4.320 -0.007 0.000 0.216 77 A C 2.381 180.058 177.584 0.156 0.000 1.176 77 A CA 1.171 53.334 52.037 0.210 0.000 0.628 77 A CB -1.653 17.388 19.000 0.069 0.000 0.816 77 A HN 0.667 nan 8.150 nan 0.000 0.444 78 G N -1.537 107.339 108.800 0.127 0.000 2.479 78 G HA2 -0.134 3.822 3.960 -0.007 0.000 0.220 78 G HA3 -0.134 3.822 3.960 -0.007 0.000 0.220 78 G C 0.952 175.685 174.900 -0.279 0.000 1.115 78 G CA 0.954 45.981 45.100 -0.123 0.000 0.757 78 G HN 0.501 nan 8.290 nan 0.000 0.560 79 F N -0.332 119.711 119.950 0.155 0.000 2.653 79 F HA 0.399 4.923 4.527 -0.005 0.000 0.304 79 F C 1.746 177.577 175.800 0.051 0.000 1.092 79 F CA 0.234 58.322 58.000 0.147 0.000 1.279 79 F CB 0.943 40.095 39.000 0.253 0.000 1.044 79 F HN 0.192 nan 8.300 nan 0.000 0.564 80 G N -0.787 108.098 108.800 0.142 0.000 2.144 80 G HA2 -0.273 3.683 3.960 -0.007 0.000 0.218 80 G HA3 -0.273 3.683 3.960 -0.007 0.000 0.218 80 G C -0.263 174.552 174.900 -0.141 0.000 0.988 80 G CA -0.824 44.246 45.100 -0.051 0.000 0.659 80 G HN 0.229 nan 8.290 nan 0.000 0.522 81 W N 1.154 122.545 121.300 0.151 0.000 2.266 81 W HA 0.625 5.281 4.660 -0.007 0.000 0.317 81 W C 0.694 177.284 176.519 0.117 0.000 1.310 81 W CA -0.150 57.305 57.345 0.184 0.000 1.207 81 W CB 0.655 30.282 29.460 0.278 0.000 1.199 81 W HN 0.152 nan 8.180 nan 0.000 0.544 82 E N 3.161 123.553 120.200 0.318 0.000 2.248 82 E HA 0.604 4.950 4.350 -0.007 0.000 0.267 82 E C -0.932 175.831 176.600 0.271 0.000 0.877 82 E CA -0.860 55.597 56.400 0.095 0.000 0.759 82 E CB 1.860 31.583 29.700 0.039 0.000 1.182 82 E HN 0.303 nan 8.360 nan 0.000 0.418 83 F N -1.172 118.856 119.950 0.130 0.000 2.877 83 F HA 0.352 4.876 4.527 -0.006 0.000 0.319 83 F C -1.087 174.758 175.800 0.075 0.000 1.174 83 F CA -1.408 56.654 58.000 0.103 0.000 0.903 83 F CB 0.566 39.634 39.000 0.113 0.000 1.357 83 F HN 0.148 nan 8.300 nan 0.000 0.472 84 D N 0.907 121.497 120.400 0.315 0.000 2.402 84 D HA 0.285 4.921 4.640 -0.007 0.000 0.235 84 D C 1.242 177.683 176.300 0.234 0.000 1.226 84 D CA 0.397 54.501 54.000 0.174 0.000 0.918 84 D CB 0.997 41.889 40.800 0.152 0.000 1.043 84 D HN 0.867 nan 8.370 nan 0.000 0.506 85 G N 2.149 110.990 108.800 0.067 0.000 2.509 85 G HA2 -0.227 3.729 3.960 -0.007 0.000 0.218 85 G HA3 -0.227 3.729 3.960 -0.007 0.000 0.218 85 G C 1.419 176.391 174.900 0.120 0.000 1.124 85 G CA 0.868 46.036 45.100 0.114 0.000 0.776 85 G HN 0.529 nan 8.290 nan 0.000 0.547 86 S N 0.751 116.503 115.700 0.086 0.000 2.489 86 S HA -0.038 4.428 4.470 -0.007 0.000 0.228 86 S C 2.186 176.834 174.600 0.079 0.000 0.995 86 S CA 1.176 59.417 58.200 0.070 0.000 0.934 86 S CB -0.240 62.988 63.200 0.048 0.000 0.771 86 S HN 0.430 nan 8.310 nan 0.000 0.522 87 S N 0.637 116.399 115.700 0.105 0.000 2.603 87 S HA 0.244 4.710 4.470 -0.007 0.000 0.220 87 S C 0.385 175.035 174.600 0.083 0.000 0.967 87 S CA -0.392 57.861 58.200 0.088 0.000 0.920 87 S CB -0.499 62.755 63.200 0.090 0.000 0.773 87 S HN 0.291 nan 8.310 nan 0.000 0.529 88 V N 2.948 122.926 119.914 0.107 0.000 2.488 88 V HA 0.462 4.578 4.120 -0.007 0.000 0.277 88 V C -0.022 176.106 176.094 0.056 0.000 1.046 88 V CA -0.296 62.057 62.300 0.090 0.000 0.986 88 V CB 0.484 32.392 31.823 0.143 0.000 0.989 88 V HN 0.646 nan 8.190 nan 0.000 0.475 89 K N 4.307 124.729 120.400 0.036 0.000 2.513 89 K HA 0.784 5.100 4.320 -0.007 0.000 0.251 89 K C -0.829 175.791 176.600 0.032 0.000 0.939 89 K CA -0.444 55.866 56.287 0.038 0.000 0.793 89 K CB 1.952 34.482 32.500 0.050 0.000 1.241 89 K HN 0.652 nan 8.250 nan 0.000 0.431 90 A N 3.620 126.457 122.820 0.028 0.000 2.343 90 A HA 0.244 4.560 4.320 -0.007 0.000 0.305 90 A C -0.611 177.118 177.584 0.243 0.000 1.308 90 A CA -0.555 51.493 52.037 0.018 0.000 0.949 90 A CB -0.289 18.595 19.000 -0.194 0.000 1.148 90 A HN 0.725 nan 8.150 nan 0.000 0.545 91 N N 3.425 122.294 118.700 0.282 0.000 2.558 91 N HA -0.013 4.723 4.740 -0.007 0.000 0.233 91 N C 0.885 176.632 175.510 0.394 0.000 1.038 91 N CA -0.685 52.538 53.050 0.289 0.000 0.934 91 N CB 0.140 38.723 38.487 0.160 0.000 1.175 91 N HN 0.866 nan 8.380 nan 0.000 0.512 92 W N 4.788 126.233 121.300 0.241 0.000 2.321 92 W HA -0.221 4.436 4.660 -0.005 0.000 0.306 92 W C 0.698 177.210 176.519 -0.011 0.000 1.217 92 W CA 1.274 58.649 57.345 0.051 0.000 1.257 92 W CB 0.261 29.766 29.460 0.076 0.000 1.145 92 W HN 0.511 nan 8.180 nan 0.000 0.509 93 K N 0.215 120.718 120.400 0.171 0.000 2.147 93 K HA -0.243 4.072 4.320 -0.007 0.000 0.205 93 K C 1.948 178.505 176.600 -0.072 0.000 1.049 93 K CA 1.893 58.195 56.287 0.026 0.000 0.936 93 K CB -0.336 32.233 32.500 0.115 0.000 0.722 93 K HN -0.044 nan 8.250 nan 0.000 0.446 94 K N 1.456 121.841 120.400 -0.026 0.000 2.062 94 K HA -0.110 4.206 4.320 -0.007 0.000 0.205 94 K C 1.976 178.501 176.600 -0.123 0.000 1.051 94 K CA 0.687 56.946 56.287 -0.046 0.000 0.941 94 K CB -0.264 32.236 32.500 0.001 0.000 0.719 94 K HN 0.002 nan 8.250 nan 0.000 0.440 95 L N 0.764 121.879 121.223 -0.180 0.000 1.990 95 L HA -0.173 4.162 4.340 -0.007 0.000 0.213 95 L C 1.923 178.549 176.870 -0.407 0.000 1.072 95 L CA 1.764 56.415 54.840 -0.314 0.000 0.755 95 L CB -0.505 41.222 42.059 -0.552 0.000 0.889 95 L HN 0.256 nan 8.230 nan 0.000 0.432 96 I N -0.111 120.130 120.570 -0.549 0.000 2.286 96 I HA -0.170 3.995 4.170 -0.007 0.000 0.245 96 I C 2.708 178.662 176.117 -0.270 0.000 1.104 96 I CA 1.361 62.355 61.300 -0.509 0.000 1.397 96 I CB -1.986 35.670 38.000 -0.575 0.000 1.072 96 I HN 0.380 nan 8.210 nan 0.000 0.417 97 A N 1.024 123.735 122.820 -0.182 0.000 1.908 97 A HA -0.163 4.153 4.320 -0.007 0.000 0.218 97 A C 2.571 180.094 177.584 -0.101 0.000 1.181 97 A CA 2.187 54.169 52.037 -0.093 0.000 0.627 97 A CB -0.802 18.164 19.000 -0.057 0.000 0.818 97 A HN 0.411 nan 8.150 nan 0.000 0.445 98 A N -0.242 122.502 122.820 -0.127 0.000 1.898 98 A HA -0.150 4.166 4.320 -0.007 0.000 0.216 98 A C 2.176 179.673 177.584 -0.146 0.000 1.181 98 A CA 1.972 53.940 52.037 -0.116 0.000 0.620 98 A CB -0.415 18.520 19.000 -0.108 0.000 0.819 98 A HN 0.435 nan 8.150 nan 0.000 0.442 99 K N 0.146 120.428 120.400 -0.196 0.000 2.097 99 K HA -0.174 4.141 4.320 -0.007 0.000 0.206 99 K C 1.391 177.832 176.600 -0.266 0.000 1.049 99 K CA 1.746 57.894 56.287 -0.232 0.000 0.933 99 K CB -0.475 31.860 32.500 -0.276 0.000 0.717 99 K HN 0.392 nan 8.250 nan 0.000 0.442 100 N N 1.537 120.100 118.700 -0.228 0.000 2.166 100 N HA -0.154 4.582 4.740 -0.007 0.000 0.186 100 N C 1.725 177.160 175.510 -0.126 0.000 1.019 100 N CA 1.100 54.022 53.050 -0.214 0.000 0.856 100 N CB -0.141 38.375 38.487 0.048 0.000 0.993 100 N HN 0.440 nan 8.380 nan 0.000 0.426 101 E N 0.443 120.593 120.200 -0.084 0.000 2.072 101 E HA -0.044 4.302 4.350 -0.007 0.000 0.191 101 E C 1.818 178.363 176.600 -0.092 0.000 0.985 101 E CA 0.948 57.316 56.400 -0.053 0.000 0.801 101 E CB -0.018 29.652 29.700 -0.051 0.000 0.750 101 E HN 0.320 nan 8.360 nan 0.000 0.452 102 A N 0.319 123.059 122.820 -0.132 0.000 1.908 102 A HA -0.156 4.160 4.320 -0.007 0.000 0.218 102 A C 2.357 179.832 177.584 -0.182 0.000 1.181 102 A CA 1.519 53.469 52.037 -0.145 0.000 0.627 102 A CB -0.575 18.334 19.000 -0.151 0.000 0.818 102 A HN 0.226 nan 8.150 nan 0.000 0.445 103 V N -0.551 119.212 119.914 -0.252 0.000 2.453 103 V HA -0.170 3.945 4.120 -0.007 0.000 0.247 103 V C 2.438 178.431 176.094 -0.167 0.000 1.048 103 V CA 1.667 63.792 62.300 -0.292 0.000 1.049 103 V CB -0.698 30.819 31.823 -0.510 0.000 0.672 103 V HN 0.561 nan 8.190 nan 0.000 0.457 104 L N 0.519 121.703 121.223 -0.064 0.000 2.046 104 L HA -0.185 4.151 4.340 -0.007 0.000 0.208 104 L C 2.074 178.917 176.870 -0.045 0.000 1.077 104 L CA 2.050 56.924 54.840 0.057 0.000 0.747 104 L CB -0.843 41.290 42.059 0.123 0.000 0.896 104 L HN 0.296 nan 8.230 nan 0.000 0.432 105 D N -0.445 119.908 120.400 -0.078 0.000 2.178 105 D HA -0.176 4.459 4.640 -0.007 0.000 0.201 105 D C 2.307 178.517 176.300 -0.151 0.000 0.980 105 D CA 1.607 55.551 54.000 -0.092 0.000 0.842 105 D CB -0.069 40.680 40.800 -0.086 0.000 0.948 105 D HN 0.452 nan 8.370 nan 0.000 0.472 106 I N 0.951 121.387 120.570 -0.223 0.000 2.353 106 I HA -0.204 3.962 4.170 -0.007 0.000 0.248 106 I C 1.993 177.796 176.117 -0.522 0.000 1.119 106 I CA 0.571 61.620 61.300 -0.417 0.000 1.417 106 I CB -0.149 37.565 38.000 -0.476 0.000 1.078 106 I HN -0.067 nan 8.210 nan 0.000 0.421 107 N N 1.395 119.918 118.700 -0.294 0.000 2.084 107 N HA -0.171 4.565 4.740 -0.007 0.000 0.190 107 N C 1.788 177.230 175.510 -0.114 0.000 1.030 107 N CA 1.360 54.294 53.050 -0.194 0.000 0.849 107 N CB -0.282 38.166 38.487 -0.066 0.000 1.012 107 N HN 0.349 nan 8.380 nan 0.000 0.423 108 K N 0.645 120.994 120.400 -0.085 0.000 2.032 108 K HA -0.075 4.241 4.320 -0.007 0.000 0.209 108 K C 2.239 178.836 176.600 -0.005 0.000 1.048 108 K CA 1.268 57.532 56.287 -0.038 0.000 0.927 108 K CB -0.278 32.201 32.500 -0.034 0.000 0.712 108 K HN 0.061 nan 8.250 nan 0.000 0.441 109 S N 0.014 115.698 115.700 -0.028 0.000 2.370 109 S HA -0.184 4.282 4.470 -0.007 0.000 0.226 109 S C 1.880 176.597 174.600 0.195 0.000 1.033 109 S CA 1.191 59.412 58.200 0.035 0.000 1.011 109 S CB -0.261 62.926 63.200 -0.022 0.000 0.852 109 S HN 0.270 nan 8.310 nan 0.000 0.457 110 Y N 1.736 122.010 120.300 -0.044 0.000 2.314 110 Y HA 0.106 4.650 4.550 -0.009 0.000 0.293 110 Y C 2.515 178.465 175.900 0.084 0.000 1.129 110 Y CA 0.788 58.874 58.100 -0.023 0.000 1.201 110 Y CB -1.069 37.383 38.460 -0.014 0.000 0.999 110 Y HN 0.575 nan 8.280 nan 0.000 0.541 111 E N -0.289 120.029 120.200 0.198 0.000 2.072 111 E HA -0.117 4.229 4.350 -0.007 0.000 0.191 111 E C 2.545 179.243 176.600 0.163 0.000 0.985 111 E CA 1.107 57.588 56.400 0.135 0.000 0.801 111 E CB -0.512 29.183 29.700 -0.008 0.000 0.750 111 E HN 0.374 nan 8.360 nan 0.000 0.452 112 G N 1.061 109.927 108.800 0.109 0.000 2.440 112 G HA2 -0.284 3.672 3.960 -0.007 0.000 0.218 112 G HA3 -0.284 3.672 3.960 -0.007 0.000 0.218 112 G C 1.592 176.552 174.900 0.100 0.000 1.154 112 G CA 1.133 46.285 45.100 0.088 0.000 0.767 112 G HN 0.229 nan 8.290 nan 0.000 0.552 113 M N -0.620 119.034 119.600 0.090 0.000 2.175 113 M HA 0.094 4.570 4.480 -0.007 0.000 0.264 113 M C 2.306 178.613 176.300 0.012 0.000 1.063 113 M CA 0.978 56.299 55.300 0.035 0.000 1.119 113 M CB -0.331 32.216 32.600 -0.089 0.000 1.377 113 M HN 0.207 nan 8.290 nan 0.000 0.415 114 F N 1.210 121.207 119.950 0.079 0.000 2.069 114 F HA -0.264 4.260 4.527 -0.006 0.000 0.298 114 F C 2.330 178.168 175.800 0.064 0.000 1.113 114 F CA 1.541 59.590 58.000 0.081 0.000 1.214 114 F CB -0.923 38.114 39.000 0.062 0.000 0.978 114 F HN 0.208 nan 8.300 nan 0.000 0.474 115 N N 0.195 119.043 118.700 0.246 0.000 2.137 115 N HA -0.181 4.555 4.740 -0.007 0.000 0.190 115 N C 1.240 176.813 175.510 0.105 0.000 1.017 115 N CA 1.761 54.899 53.050 0.146 0.000 0.859 115 N CB -0.583 37.966 38.487 0.103 0.000 1.002 115 N HN 0.294 nan 8.380 nan 0.000 0.428 116 D N -0.678 119.778 120.400 0.092 0.000 2.348 116 D HA 0.043 4.678 4.640 -0.007 0.000 0.211 116 D C -0.072 176.256 176.300 0.046 0.000 0.998 116 D CA 0.552 54.590 54.000 0.064 0.000 0.873 116 D CB 0.098 40.936 40.800 0.063 0.000 0.925 116 D HN 0.067 nan 8.370 nan 0.000 0.524 117 T N 1.294 115.874 114.554 0.043 0.000 2.753 117 T HA 0.217 4.562 4.350 -0.007 0.000 0.297 117 T C 0.068 174.759 174.700 -0.015 0.000 0.981 117 T CA -0.616 61.470 62.100 -0.023 0.000 0.956 117 T CB 1.852 70.677 68.868 -0.073 0.000 0.936 117 T HN -0.164 nan 8.240 nan 0.000 0.463 118 E N 2.015 122.196 120.200 -0.032 0.000 2.442 118 E HA 0.343 4.689 4.350 -0.007 0.000 0.262 118 E C 1.411 177.999 176.600 -0.021 0.000 1.004 118 E CA 1.397 57.789 56.400 -0.013 0.000 0.928 118 E CB -0.060 29.622 29.700 -0.029 0.000 0.937 118 E HN 0.848 nan 8.360 nan 0.000 0.446 119 G N 2.928 111.750 108.800 0.036 0.000 2.189 119 G HA2 -0.277 3.679 3.960 -0.007 0.000 0.267 119 G HA3 -0.277 3.679 3.960 -0.007 0.000 0.267 119 G C -0.223 174.749 174.900 0.119 0.000 0.975 119 G CA 0.468 45.607 45.100 0.065 0.000 0.644 119 G HN 0.504 nan 8.290 nan 0.000 0.537 120 L N 1.421 122.721 121.223 0.128 0.000 2.372 120 L HA 0.717 5.053 4.340 -0.007 0.000 0.273 120 L C -1.429 175.700 176.870 0.431 0.000 0.989 120 L CA -1.167 53.793 54.840 0.201 0.000 0.841 120 L CB 1.633 43.693 42.059 0.001 0.000 1.225 120 L HN 0.048 nan 8.230 nan 0.000 0.414 121 D N 4.248 124.929 120.400 0.469 0.000 2.498 121 D HA 0.329 4.965 4.640 -0.007 0.000 0.247 121 D C -1.194 175.102 176.300 -0.006 0.000 1.070 121 D CA 0.025 54.184 54.000 0.265 0.000 0.842 121 D CB 2.209 43.150 40.800 0.234 0.000 1.361 121 D HN 0.265 nan 8.370 nan 0.000 0.484 122 F N 1.948 121.515 119.950 -0.638 0.000 2.422 122 F HA 0.599 5.123 4.527 -0.005 0.000 0.333 122 F C -1.384 173.902 175.800 -0.856 0.000 1.095 122 F CA -0.935 56.485 58.000 -0.968 0.000 1.038 122 F CB 0.780 38.919 39.000 -1.435 0.000 1.156 122 F HN 0.113 nan 8.300 nan 0.000 0.483 123 F N 6.604 125.762 119.950 -1.319 0.000 2.539 123 F HA 0.401 4.925 4.527 -0.006 0.000 0.328 123 F C -0.897 174.175 175.800 -1.212 0.000 1.148 123 F CA -0.958 56.501 58.000 -0.902 0.000 0.940 123 F CB 1.616 40.312 39.000 -0.507 0.000 1.194 123 F HN 0.318 nan 8.300 nan 0.000 0.438 124 L N 3.966 124.799 121.223 -0.650 0.000 2.319 124 L HA 0.831 5.166 4.340 -0.007 0.000 0.280 124 L C 0.178 176.945 176.870 -0.172 0.000 1.099 124 L CA 0.651 55.288 54.840 -0.339 0.000 0.828 124 L CB 0.102 42.151 42.059 -0.017 0.000 1.150 124 L HN 0.770 nan 8.230 nan 0.000 0.442 125 G N 3.121 111.788 108.800 -0.222 0.000 2.350 125 G HA2 -0.000 3.956 3.960 -0.007 0.000 0.282 125 G HA3 -0.000 3.956 3.960 -0.007 0.000 0.282 125 G C -2.113 172.578 174.900 -0.348 0.000 1.314 125 G CA -0.763 44.252 45.100 -0.141 0.000 0.915 125 G HN 0.519 nan 8.290 nan 0.000 0.499 126 W N 1.051 122.274 121.300 -0.128 0.000 2.314 126 W HA 0.588 5.244 4.660 -0.006 0.000 0.310 126 W C 0.724 177.172 176.519 -0.120 0.000 1.075 126 W CA 0.293 57.549 57.345 -0.148 0.000 1.253 126 W CB 1.762 31.118 29.460 -0.173 0.000 1.238 126 W HN 0.865 nan 8.180 nan 0.000 0.440 127 G N 2.232 111.037 108.800 0.010 0.000 2.353 127 G HA2 0.536 4.492 3.960 -0.007 0.000 0.284 127 G HA3 0.536 4.492 3.960 -0.007 0.000 0.284 127 G C -0.494 174.418 174.900 0.020 0.000 1.172 127 G CA -0.381 44.705 45.100 -0.022 0.000 0.854 127 G HN 0.440 nan 8.290 nan 0.000 0.485 128 S N 0.862 116.563 115.700 0.002 0.000 2.607 128 S HA 0.607 5.073 4.470 -0.007 0.000 0.273 128 S C -1.261 173.331 174.600 -0.013 0.000 1.148 128 S CA -0.937 57.265 58.200 0.003 0.000 0.833 128 S CB 1.686 64.891 63.200 0.008 0.000 1.130 128 S HN 0.326 nan 8.310 nan 0.000 0.470 129 L N 2.235 123.451 121.223 -0.012 0.000 2.268 129 L HA 0.498 4.833 4.340 -0.007 0.000 0.289 129 L C 1.466 178.324 176.870 -0.020 0.000 1.064 129 L CA 0.197 55.026 54.840 -0.018 0.000 0.824 129 L CB 0.407 42.456 42.059 -0.015 0.000 1.202 129 L HN 1.050 nan 8.230 nan 0.000 0.433 130 E N 1.587 121.772 120.200 -0.024 0.000 2.051 130 E HA -0.024 4.321 4.350 -0.007 0.000 0.189 130 E C 0.115 176.700 176.600 -0.025 0.000 0.979 130 E CA 0.900 57.285 56.400 -0.025 0.000 0.803 130 E CB 0.502 30.185 29.700 -0.027 0.000 0.761 130 E HN 0.730 nan 8.360 nan 0.000 0.451 131 S N -1.833 113.852 115.700 -0.026 0.000 2.688 131 S HA 0.218 4.683 4.470 -0.007 0.000 0.275 131 S C 0.266 174.847 174.600 -0.032 0.000 1.175 131 S CA -0.739 57.444 58.200 -0.028 0.000 0.818 131 S CB 1.193 64.377 63.200 -0.028 0.000 1.157 131 S HN 0.100 nan 8.310 nan 0.000 0.482 132 K N 0.570 120.947 120.400 -0.038 0.000 2.173 132 K HA -0.126 4.190 4.320 -0.007 0.000 0.207 132 K C 0.349 176.917 176.600 -0.052 0.000 1.046 132 K CA 2.213 58.470 56.287 -0.050 0.000 0.929 132 K CB -0.404 32.063 32.500 -0.054 0.000 0.720 132 K HN 0.639 nan 8.250 nan 0.000 0.453 133 N N -0.744 117.932 118.700 -0.041 0.000 2.299 133 N HA 0.136 4.872 4.740 -0.007 0.000 0.246 133 N C -1.868 173.632 175.510 -0.016 0.000 1.254 133 N CA -0.348 52.683 53.050 -0.032 0.000 0.879 133 N CB 1.929 40.392 38.487 -0.041 0.000 1.214 133 N HN -0.158 nan 8.380 nan 0.000 0.510 134 V N 1.117 121.019 119.914 -0.020 0.000 2.525 134 V HA 0.433 4.548 4.120 -0.007 0.000 0.299 134 V C -0.438 175.639 176.094 -0.027 0.000 1.034 134 V CA -0.867 61.421 62.300 -0.020 0.000 0.863 134 V CB 2.037 33.844 31.823 -0.026 0.000 0.999 134 V HN -0.223 nan 8.190 nan 0.000 0.423 135 V N 5.497 125.390 119.914 -0.035 0.000 2.398 135 V HA 0.534 4.650 4.120 -0.007 0.000 0.286 135 V C -0.054 175.993 176.094 -0.078 0.000 1.026 135 V CA -0.567 61.700 62.300 -0.056 0.000 0.868 135 V CB 1.901 33.680 31.823 -0.073 0.000 0.982 135 V HN 0.659 nan 8.190 nan 0.000 0.443 136 V N 6.638 126.515 119.914 -0.062 0.000 2.630 136 V HA 0.694 4.810 4.120 -0.007 0.000 0.305 136 V C -0.563 175.494 176.094 -0.062 0.000 1.046 136 V CA -0.236 62.026 62.300 -0.064 0.000 0.934 136 V CB 2.237 34.037 31.823 -0.040 0.000 1.003 136 V HN 0.601 nan 8.190 nan 0.000 0.451 137 V N 7.635 127.507 119.914 -0.070 0.000 2.378 137 V HA 0.612 4.728 4.120 -0.007 0.000 0.288 137 V C 0.134 176.233 176.094 0.009 0.000 1.016 137 V CA -0.596 61.675 62.300 -0.048 0.000 0.840 137 V CB 1.342 33.103 31.823 -0.104 0.000 0.994 137 V HN 0.963 nan 8.190 nan 0.000 0.431 138 R N 2.569 123.109 120.500 0.067 0.000 2.828 138 R HA 0.492 4.828 4.340 -0.007 0.000 0.264 138 R C 0.600 176.993 176.300 0.155 0.000 1.022 138 R CA -0.879 55.269 56.100 0.081 0.000 1.021 138 R CB 1.681 32.009 30.300 0.046 0.000 1.163 138 R HN 0.549 nan 8.270 nan 0.000 0.494 139 E N 0.606 120.871 120.200 0.109 0.000 2.110 139 E HA -0.105 4.241 4.350 -0.007 0.000 0.193 139 E C 0.840 177.556 176.600 0.193 0.000 0.988 139 E CA 1.721 58.205 56.400 0.140 0.000 0.804 139 E CB 0.148 29.895 29.700 0.078 0.000 0.745 139 E HN 0.723 nan 8.360 nan 0.000 0.458 140 T N -4.675 109.865 114.554 -0.023 0.000 2.778 140 T HA 0.613 4.959 4.350 -0.007 0.000 0.293 140 T C 0.847 174.965 174.700 -0.970 0.000 1.144 140 T CA -0.207 61.613 62.100 -0.467 0.000 1.010 140 T CB 1.511 70.206 68.868 -0.288 0.000 1.325 140 T HN -0.107 nan 8.240 nan 0.000 0.515 141 A N -0.148 121.664 122.820 -1.680 0.000 2.121 141 A HA 0.137 4.453 4.320 -0.007 0.000 0.218 141 A C 1.027 178.286 177.584 -0.543 0.000 1.154 141 A CA 0.723 52.000 52.037 -1.266 0.000 0.679 141 A CB -0.932 17.148 19.000 -1.534 0.000 0.795 141 A HN 0.839 nan 8.150 nan 0.000 0.458 142 D N 0.602 120.744 120.400 -0.430 0.000 2.412 142 D HA 0.054 4.690 4.640 -0.007 0.000 0.257 142 D C -1.458 174.744 176.300 -0.164 0.000 1.217 142 D CA -1.573 52.286 54.000 -0.235 0.000 0.897 142 D CB 1.081 41.775 40.800 -0.177 0.000 1.132 142 D HN 0.172 nan 8.370 nan 0.000 0.493 143 P HA -0.067 nan 4.420 nan 0.000 0.239 143 P C 0.372 177.636 177.300 -0.060 0.000 1.184 143 P CA 0.652 63.705 63.100 -0.079 0.000 0.760 143 P CB 0.299 31.961 31.700 -0.064 0.000 0.884 144 K N -0.028 120.333 120.400 -0.065 0.000 2.374 144 K HA 0.105 4.421 4.320 -0.007 0.000 0.196 144 K C 1.133 177.707 176.600 -0.043 0.000 1.023 144 K CA -0.011 56.247 56.287 -0.047 0.000 1.103 144 K CB 0.203 32.677 32.500 -0.043 0.000 0.848 144 K HN 0.191 nan 8.250 nan 0.000 0.528 145 S N 1.031 116.697 115.700 -0.056 0.000 2.589 145 S HA 0.301 4.766 4.470 -0.007 0.000 0.265 145 S C 0.471 175.060 174.600 -0.017 0.000 1.342 145 S CA -0.886 57.290 58.200 -0.039 0.000 1.005 145 S CB 0.899 64.065 63.200 -0.056 0.000 0.909 145 S HN 0.207 nan 8.310 nan 0.000 0.555 146 A N 1.259 124.079 122.820 -0.001 0.000 2.540 146 A HA 0.385 4.701 4.320 -0.007 0.000 0.239 146 A C 0.231 177.823 177.584 0.014 0.000 1.061 146 A CA -0.586 51.456 52.037 0.008 0.000 0.758 146 A CB -0.428 18.582 19.000 0.017 0.000 0.991 146 A HN 0.895 nan 8.150 nan 0.000 0.502 147 V N 4.804 124.722 119.914 0.008 0.000 2.450 147 V HA -0.019 4.097 4.120 -0.007 0.000 0.281 147 V C 1.229 177.334 176.094 0.018 0.000 1.019 147 V CA 0.532 62.837 62.300 0.007 0.000 1.062 147 V CB 0.315 32.136 31.823 -0.004 0.000 0.979 147 V HN 1.054 nan 8.190 nan 0.000 0.477 148 K N 3.271 123.686 120.400 0.025 0.000 2.098 148 K HA 0.109 4.424 4.320 -0.007 0.000 0.203 148 K C 0.506 177.126 176.600 0.033 0.000 1.051 148 K CA 0.781 57.092 56.287 0.040 0.000 0.957 148 K CB 0.378 32.911 32.500 0.055 0.000 0.738 148 K HN 0.647 nan 8.250 nan 0.000 0.447 149 E N -0.247 119.950 120.200 -0.005 0.000 2.372 149 E HA 0.255 4.601 4.350 -0.007 0.000 0.279 149 E C -1.676 174.877 176.600 -0.077 0.000 0.946 149 E CA -0.671 55.709 56.400 -0.035 0.000 0.769 149 E CB 2.182 31.824 29.700 -0.097 0.000 1.230 149 E HN -0.030 nan 8.360 nan 0.000 0.442 150 R N 3.858 124.318 120.500 -0.068 0.000 2.439 150 R HA 0.506 4.841 4.340 -0.007 0.000 0.310 150 R C -1.376 174.883 176.300 -0.069 0.000 0.955 150 R CA -0.480 55.579 56.100 -0.068 0.000 0.853 150 R CB 0.598 30.871 30.300 -0.045 0.000 1.171 150 R HN 0.445 nan 8.270 nan 0.000 0.449 151 L N 3.990 125.165 121.223 -0.080 0.000 2.313 151 L HA 0.398 4.734 4.340 -0.007 0.000 0.283 151 L C -0.048 176.846 176.870 0.040 0.000 1.013 151 L CA -0.813 54.016 54.840 -0.018 0.000 0.816 151 L CB 1.867 43.849 42.059 -0.127 0.000 1.236 151 L HN 0.608 nan 8.230 nan 0.000 0.419 152 Q N 2.561 122.407 119.800 0.077 0.000 2.296 152 Q HA 0.562 4.897 4.340 -0.007 0.000 0.262 152 Q C -0.840 175.235 176.000 0.126 0.000 0.981 152 Q CA -0.365 55.471 55.803 0.055 0.000 0.905 152 Q CB 1.325 30.070 28.738 0.012 0.000 1.186 152 Q HN 0.753 nan 8.270 nan 0.000 0.399 153 A N 4.226 127.099 122.820 0.089 0.000 2.359 153 A HA 0.306 4.622 4.320 -0.007 0.000 0.303 153 A C -0.575 177.049 177.584 0.068 0.000 1.066 153 A CA -0.746 51.369 52.037 0.130 0.000 0.730 153 A CB 1.270 20.334 19.000 0.106 0.000 1.211 153 A HN 0.899 nan 8.150 nan 0.000 0.439 154 D N 0.601 121.054 120.400 0.089 0.000 2.149 154 D HA 0.026 4.662 4.640 -0.007 0.000 0.201 154 D C 0.134 176.245 176.300 -0.316 0.000 0.972 154 D CA 1.693 55.648 54.000 -0.076 0.000 0.835 154 D CB 0.079 40.897 40.800 0.030 0.000 0.966 154 D HN 0.660 nan 8.370 nan 0.000 0.476 155 H N -0.845 118.366 119.070 0.234 0.000 2.717 155 H HA 0.467 5.019 4.556 -0.007 0.000 0.366 155 H C -0.396 175.072 175.328 0.234 0.000 1.132 155 H CA -0.594 55.618 56.048 0.272 0.000 1.180 155 H CB 2.069 32.138 29.762 0.510 0.000 1.678 155 H HN -0.146 nan 8.280 nan 0.000 0.537 156 I N 3.366 124.083 120.570 0.245 0.000 2.436 156 I HA 0.099 4.265 4.170 -0.007 0.000 0.289 156 I C -0.713 175.544 176.117 0.234 0.000 1.010 156 I CA -0.877 60.526 61.300 0.171 0.000 1.098 156 I CB 2.172 40.201 38.000 0.048 0.000 1.266 156 I HN 0.129 nan 8.210 nan 0.000 0.434 157 L N 8.011 129.380 121.223 0.243 0.000 2.280 157 L HA 0.497 4.833 4.340 -0.007 0.000 0.287 157 L C -0.790 176.176 176.870 0.160 0.000 1.023 157 L CA -0.248 54.745 54.840 0.256 0.000 0.819 157 L CB 1.013 43.226 42.059 0.256 0.000 1.212 157 L HN 0.412 nan 8.230 nan 0.000 0.420 158 L N 6.147 127.457 121.223 0.144 0.000 2.278 158 L HA 0.623 4.959 4.340 -0.007 0.000 0.287 158 L C 0.576 177.516 176.870 0.116 0.000 1.072 158 L CA -0.143 54.761 54.840 0.105 0.000 0.819 158 L CB 0.942 43.050 42.059 0.083 0.000 1.176 158 L HN 0.840 nan 8.230 nan 0.000 0.435 159 A N 1.126 124.010 122.820 0.105 0.000 2.843 159 A HA 0.242 4.558 4.320 -0.007 0.000 0.248 159 A C 0.906 178.552 177.584 0.104 0.000 0.904 159 A CA -0.185 51.920 52.037 0.113 0.000 1.091 159 A CB -0.104 18.970 19.000 0.124 0.000 1.208 159 A HN 0.716 nan 8.150 nan 0.000 0.476 160 T N -3.088 111.522 114.554 0.093 0.000 3.129 160 T HA 0.447 4.793 4.350 -0.007 0.000 0.251 160 T C 1.335 176.109 174.700 0.123 0.000 1.117 160 T CA 1.008 63.160 62.100 0.085 0.000 1.034 160 T CB -0.174 68.729 68.868 0.059 0.000 0.968 160 T HN 2.020 nan 8.240 nan 0.000 0.526 161 G N 1.718 110.601 108.800 0.140 0.000 2.562 161 G HA2 -0.071 3.885 3.960 -0.007 0.000 0.250 161 G HA3 -0.071 3.885 3.960 -0.007 0.000 0.250 161 G C -0.077 174.940 174.900 0.196 0.000 1.269 161 G CA -0.021 45.182 45.100 0.172 0.000 0.919 161 G HN 1.516 nan 8.290 nan 0.000 0.574 162 S N -1.376 114.473 115.700 0.247 0.000 2.740 162 S HA 0.832 5.297 4.470 -0.007 0.000 0.300 162 S C -0.838 174.018 174.600 0.427 0.000 1.147 162 S CA 0.208 58.574 58.200 0.277 0.000 0.871 162 S CB 2.718 66.048 63.200 0.216 0.000 1.173 162 S HN 1.859 nan 8.310 nan 0.000 0.510 163 W N 0.569 121.935 121.300 0.110 0.000 3.137 163 W HA 0.440 5.096 4.660 -0.008 0.000 0.324 163 W C -3.428 173.144 176.519 0.088 0.000 1.253 163 W CA -2.247 55.163 57.345 0.109 0.000 1.183 163 W CB 1.660 31.188 29.460 0.113 0.000 1.424 163 W HN 0.496 nan 8.180 nan 0.000 0.566 164 P HA 0.001 nan 4.420 nan 0.000 0.271 164 P C -0.931 176.355 177.300 -0.023 0.000 1.216 164 P CA 0.442 63.417 63.100 -0.208 0.000 0.771 164 P CB 0.634 32.115 31.700 -0.364 0.000 0.864 165 Q N 3.100 122.919 119.800 0.032 0.000 2.295 165 Q HA 0.286 4.622 4.340 -0.007 0.000 0.259 165 Q C -0.899 175.124 176.000 0.037 0.000 0.976 165 Q CA -0.177 55.668 55.803 0.070 0.000 0.923 165 Q CB 0.266 29.046 28.738 0.070 0.000 1.185 165 Q HN 0.313 nan 8.270 nan 0.000 0.410 166 M N 6.655 126.287 119.600 0.053 0.000 2.072 166 M HA 0.372 4.848 4.480 -0.007 0.000 0.331 166 M C -2.285 174.032 176.300 0.029 0.000 1.004 166 M CA -2.451 52.866 55.300 0.028 0.000 0.952 166 M CB 0.858 33.479 32.600 0.035 0.000 1.511 166 M HN 0.517 nan 8.290 nan 0.000 0.422 167 P HA 0.186 nan 4.420 nan 0.000 0.271 167 P C -0.284 177.020 177.300 0.007 0.000 1.216 167 P CA -0.285 62.824 63.100 0.015 0.000 0.771 167 P CB 0.474 32.180 31.700 0.010 0.000 0.864 168 A N 5.139 127.965 122.820 0.010 0.000 3.051 168 A HA 0.261 4.576 4.320 -0.007 0.000 0.275 168 A C 0.886 178.467 177.584 -0.005 0.000 1.900 168 A CA -0.308 51.732 52.037 0.004 0.000 1.496 168 A CB -1.680 17.325 19.000 0.009 0.000 1.013 168 A HN 0.596 nan 8.150 nan 0.000 0.611 169 I N -1.925 118.637 120.570 -0.013 0.000 2.603 169 I HA 0.621 4.787 4.170 -0.007 0.000 0.300 169 I C -2.796 173.308 176.117 -0.022 0.000 1.017 169 I CA -3.229 58.059 61.300 -0.021 0.000 1.098 169 I CB 1.852 39.831 38.000 -0.035 0.000 1.279 169 I HN 0.011 nan 8.210 nan 0.000 0.437 170 P HA 0.096 nan 4.420 nan 0.000 0.258 170 P C 0.707 178.008 177.300 0.002 0.000 1.172 170 P CA 1.093 64.189 63.100 -0.007 0.000 0.762 170 P CB 0.274 31.974 31.700 -0.001 0.000 0.764 171 G N 3.318 112.116 108.800 -0.003 0.000 2.132 171 G HA2 -0.319 3.637 3.960 -0.007 0.000 0.234 171 G HA3 -0.319 3.637 3.960 -0.007 0.000 0.234 171 G C 0.766 175.646 174.900 -0.035 0.000 0.989 171 G CA 0.057 45.181 45.100 0.039 0.000 0.676 171 G HN 0.536 nan 8.290 nan 0.000 0.522 172 I N 1.758 122.290 120.570 -0.064 0.000 2.335 172 I HA -0.108 4.058 4.170 -0.007 0.000 0.251 172 I C 2.561 178.624 176.117 -0.090 0.000 1.129 172 I CA 2.363 63.629 61.300 -0.057 0.000 1.402 172 I CB -0.068 37.909 38.000 -0.037 0.000 1.069 172 I HN 0.501 nan 8.210 nan 0.000 0.424 173 E N -0.638 119.449 120.200 -0.188 0.000 2.409 173 E HA -0.247 4.099 4.350 -0.007 0.000 0.198 173 E C 1.167 177.627 176.600 -0.233 0.000 1.024 173 E CA 1.255 57.524 56.400 -0.219 0.000 0.861 173 E CB -0.826 28.718 29.700 -0.260 0.000 0.788 173 E HN 0.612 nan 8.360 nan 0.000 0.521 174 H N -0.307 118.753 119.070 -0.018 0.000 2.553 174 H HA 0.210 4.762 4.556 -0.007 0.000 0.265 174 H C 0.445 175.750 175.328 -0.040 0.000 0.964 174 H CA -0.105 55.928 56.048 -0.025 0.000 1.156 174 H CB 0.059 29.802 29.762 -0.031 0.000 1.411 174 H HN 0.140 nan 8.280 nan 0.000 0.558 175 C N 1.681 121.003 119.300 0.036 0.000 2.335 175 C HA 0.548 5.004 4.460 -0.007 0.000 0.363 175 C C 1.225 176.196 174.990 -0.032 0.000 1.198 175 C CA -0.764 58.247 59.018 -0.013 0.000 2.279 175 C CB 0.992 28.713 27.740 -0.033 0.000 2.334 175 C HN 0.382 nan 8.230 nan 0.000 0.559 176 I N 0.111 120.643 120.570 -0.063 0.000 3.264 176 I HA 0.858 5.024 4.170 -0.007 0.000 0.309 176 I C 0.054 176.093 176.117 -0.131 0.000 1.099 176 I CA -0.270 60.980 61.300 -0.084 0.000 0.989 176 I CB 1.734 39.687 38.000 -0.077 0.000 1.250 176 I HN 0.669 nan 8.210 nan 0.000 0.478 177 S N -0.099 115.489 115.700 -0.186 0.000 2.798 177 S HA 0.373 4.839 4.470 -0.007 0.000 0.312 177 S C 0.922 175.332 174.600 -0.317 0.000 1.122 177 S CA 0.034 58.085 58.200 -0.249 0.000 0.949 177 S CB 1.120 64.134 63.200 -0.309 0.000 1.235 177 S HN 0.880 nan 8.310 nan 0.000 0.552 178 S N 1.255 116.738 115.700 -0.362 0.000 2.400 178 S HA -0.192 4.274 4.470 -0.007 0.000 0.232 178 S C 1.484 175.977 174.600 -0.177 0.000 1.025 178 S CA 1.356 59.276 58.200 -0.466 0.000 0.993 178 S CB -1.121 61.916 63.200 -0.273 0.000 0.808 178 S HN 0.679 nan 8.310 nan 0.000 0.478 179 N N 2.319 120.900 118.700 -0.197 0.000 2.036 179 N HA -0.133 4.603 4.740 -0.007 0.000 0.195 179 N C 1.682 177.146 175.510 -0.077 0.000 1.037 179 N CA 2.042 54.944 53.050 -0.246 0.000 0.855 179 N CB -0.637 37.290 38.487 -0.933 0.000 1.033 179 N HN 0.582 nan 8.380 nan 0.000 0.423 180 E N 0.514 120.596 120.200 -0.198 0.000 2.208 180 E HA 0.095 4.441 4.350 -0.007 0.000 0.193 180 E C 1.891 178.611 176.600 0.200 0.000 0.988 180 E CA 0.807 57.275 56.400 0.113 0.000 0.828 180 E CB -0.348 29.371 29.700 0.031 0.000 0.763 180 E HN 0.371 nan 8.360 nan 0.000 0.478 181 A N 0.360 123.162 122.820 -0.029 0.000 1.986 181 A HA -0.197 4.119 4.320 -0.007 0.000 0.220 181 A C 1.687 179.358 177.584 0.144 0.000 1.171 181 A CA 1.222 53.239 52.037 -0.032 0.000 0.640 181 A CB -0.831 17.738 19.000 -0.719 0.000 0.811 181 A HN 0.257 nan 8.150 nan 0.000 0.451 182 F N -2.411 117.647 119.950 0.181 0.000 2.546 182 F HA -0.032 4.491 4.527 -0.007 0.000 0.298 182 F C 1.248 176.800 175.800 -0.414 0.000 1.120 182 F CA 1.001 58.954 58.000 -0.078 0.000 1.456 182 F CB -0.231 38.650 39.000 -0.198 0.000 1.088 182 F HN 0.338 nan 8.300 nan 0.000 0.572 183 Y N -1.277 119.263 120.300 0.400 0.000 2.588 183 Y HA 0.314 4.860 4.550 -0.007 0.000 0.247 183 Y C 0.488 176.584 175.900 0.326 0.000 1.157 183 Y CA -0.875 57.419 58.100 0.323 0.000 1.215 183 Y CB -0.141 38.515 38.460 0.327 0.000 1.245 183 Y HN -0.283 nan 8.280 nan 0.000 0.534 184 L N 3.449 124.977 121.223 0.508 0.000 2.667 184 L HA -0.087 4.249 4.340 -0.007 0.000 0.278 184 L C -1.440 175.746 176.870 0.527 0.000 1.217 184 L CA -0.655 54.454 54.840 0.448 0.000 0.935 184 L CB 0.558 42.866 42.059 0.416 0.000 1.193 184 L HN 0.049 nan 8.230 nan 0.000 0.493 185 P HA -0.064 nan 4.420 nan 0.000 0.221 185 P C -0.399 177.111 177.300 0.349 0.000 1.150 185 P CA 1.109 64.392 63.100 0.306 0.000 0.800 185 P CB 0.353 32.167 31.700 0.189 0.000 0.787 186 E N -0.631 119.704 120.200 0.224 0.000 2.369 186 E HA 0.372 4.718 4.350 -0.007 0.000 0.270 186 E C -2.827 173.553 176.600 -0.367 0.000 0.909 186 E CA -2.911 53.533 56.400 0.074 0.000 0.775 186 E CB 1.140 30.851 29.700 0.019 0.000 1.270 186 E HN -0.077 nan 8.360 nan 0.000 0.445 187 P HA 0.168 nan 4.420 nan 0.000 0.276 187 P C -2.449 174.564 177.300 -0.478 0.000 1.235 187 P CA -1.439 61.073 63.100 -0.980 0.000 0.772 187 P CB -0.335 31.010 31.700 -0.592 0.000 0.871 188 P HA 0.109 nan 4.420 nan 0.000 0.268 188 P C 1.017 178.159 177.300 -0.263 0.000 1.204 188 P CA 0.014 62.890 63.100 -0.374 0.000 0.768 188 P CB 0.936 32.306 31.700 -0.550 0.000 0.842 189 R N 2.838 123.233 120.500 -0.175 0.000 2.062 189 R HA -0.042 4.293 4.340 -0.007 0.000 0.231 189 R C 0.336 176.568 176.300 -0.114 0.000 1.136 189 R CA 1.138 57.170 56.100 -0.113 0.000 0.948 189 R CB 0.201 30.454 30.300 -0.078 0.000 0.845 189 R HN 0.499 nan 8.270 nan 0.000 0.430 190 R N -0.076 120.345 120.500 -0.132 0.000 2.534 190 R HA 0.414 4.749 4.340 -0.007 0.000 0.301 190 R C -1.460 174.726 176.300 -0.191 0.000 0.961 190 R CA -0.528 55.498 56.100 -0.123 0.000 0.871 190 R CB 2.822 33.076 30.300 -0.076 0.000 1.170 190 R HN -0.030 nan 8.270 nan 0.000 0.446 191 V N 4.370 124.162 119.914 -0.204 0.000 2.709 191 V HA 0.513 4.629 4.120 -0.007 0.000 0.308 191 V C -1.590 174.421 176.094 -0.137 0.000 1.062 191 V CA -1.062 61.072 62.300 -0.277 0.000 0.901 191 V CB 2.029 33.482 31.823 -0.617 0.000 1.003 191 V HN 0.618 nan 8.190 nan 0.000 0.425 192 L N 6.373 127.533 121.223 -0.105 0.000 2.282 192 L HA 0.744 5.080 4.340 -0.007 0.000 0.288 192 L C 0.307 177.166 176.870 -0.019 0.000 1.033 192 L CA 0.362 55.192 54.840 -0.017 0.000 0.807 192 L CB 1.748 43.821 42.059 0.024 0.000 1.209 192 L HN 0.901 nan 8.230 nan 0.000 0.423 193 T N 2.581 117.157 114.554 0.037 0.000 2.733 193 T HA 0.562 4.908 4.350 -0.007 0.000 0.294 193 T C -0.190 174.546 174.700 0.060 0.000 0.956 193 T CA -0.708 61.424 62.100 0.054 0.000 0.987 193 T CB 0.675 69.612 68.868 0.114 0.000 0.920 193 T HN 0.336 nan 8.240 nan 0.000 0.470 194 V N 3.561 123.501 119.914 0.043 0.000 2.406 194 V HA 0.798 4.914 4.120 -0.007 0.000 0.272 194 V C 0.920 177.063 176.094 0.081 0.000 1.043 194 V CA 0.184 62.532 62.300 0.079 0.000 0.915 194 V CB 0.172 32.028 31.823 0.054 0.000 0.988 194 V HN 1.457 nan 8.190 nan 0.000 0.466 195 G N 3.396 112.277 108.800 0.136 0.000 2.326 195 G HA2 0.366 4.322 3.960 -0.007 0.000 0.478 195 G HA3 0.366 4.322 3.960 -0.007 0.000 0.478 195 G C 0.098 175.013 174.900 0.026 0.000 1.551 195 G CA -0.315 44.862 45.100 0.128 0.000 0.946 195 G HN 0.982 nan 8.290 nan 0.000 0.671 196 G N -0.483 108.192 108.800 -0.207 0.000 3.159 196 G HA2 0.605 4.561 3.960 -0.007 0.000 0.232 196 G HA3 0.605 4.561 3.960 -0.007 0.000 0.232 196 G C 0.855 175.520 174.900 -0.393 0.000 1.116 196 G CA 1.144 45.857 45.100 -0.645 0.000 0.767 196 G HN 1.286 nan 8.290 nan 0.000 0.547 197 G N 0.042 108.739 108.800 -0.172 0.000 2.537 197 G HA2 0.405 4.361 3.960 -0.007 0.000 0.297 197 G HA3 0.405 4.361 3.960 -0.007 0.000 0.297 197 G C 0.851 175.769 174.900 0.029 0.000 1.310 197 G CA -0.322 44.777 45.100 -0.000 0.000 1.027 197 G HN 0.208 nan 8.290 nan 0.000 0.505 198 F N -0.986 118.966 119.950 0.004 0.000 2.216 198 F HA 0.012 4.535 4.527 -0.007 0.000 0.300 198 F C 2.055 177.879 175.800 0.040 0.000 1.085 198 F CA 1.028 59.019 58.000 -0.014 0.000 1.326 198 F CB -0.572 38.447 39.000 0.032 0.000 1.027 198 F HN 0.174 nan 8.300 nan 0.000 0.497 199 I N -0.077 120.051 120.570 -0.736 0.000 2.353 199 I HA -0.209 3.957 4.170 -0.007 0.000 0.248 199 I C 2.820 178.890 176.117 -0.078 0.000 1.119 199 I CA 1.326 62.315 61.300 -0.519 0.000 1.417 199 I CB -0.587 37.078 38.000 -0.558 0.000 1.078 199 I HN 0.366 nan 8.210 nan 0.000 0.421 200 S N 0.372 116.022 115.700 -0.084 0.000 2.355 200 S HA -0.139 4.326 4.470 -0.007 0.000 0.222 200 S C 2.149 176.771 174.600 0.036 0.000 1.031 200 S CA 1.391 59.595 58.200 0.007 0.000 0.993 200 S CB -0.232 62.959 63.200 -0.015 0.000 0.859 200 S HN 0.211 nan 8.310 nan 0.000 0.453 201 V N 1.779 121.685 119.914 -0.012 0.000 2.332 201 V HA -0.185 3.931 4.120 -0.007 0.000 0.248 201 V C 2.459 178.555 176.094 0.003 0.000 1.055 201 V CA 2.281 64.571 62.300 -0.015 0.000 1.038 201 V CB -0.766 31.022 31.823 -0.058 0.000 0.651 201 V HN 0.545 nan 8.190 nan 0.000 0.450 202 E N -0.956 119.246 120.200 0.003 0.000 2.072 202 E HA -0.131 4.215 4.350 -0.007 0.000 0.190 202 E C 2.067 178.579 176.600 -0.147 0.000 0.982 202 E CA 1.109 57.483 56.400 -0.044 0.000 0.803 202 E CB -0.162 29.525 29.700 -0.022 0.000 0.755 202 E HN 0.561 nan 8.360 nan 0.000 0.453 203 F N 1.018 120.872 119.950 -0.160 0.000 2.234 203 F HA -0.074 4.449 4.527 -0.006 0.000 0.299 203 F C 2.286 177.983 175.800 -0.171 0.000 1.087 203 F CA 0.892 58.705 58.000 -0.311 0.000 1.340 203 F CB -0.301 38.505 39.000 -0.322 0.000 1.031 203 F HN -0.007 nan 8.300 nan 0.000 0.500 204 A N 0.115 123.040 122.820 0.175 0.000 1.917 204 A HA -0.162 4.154 4.320 -0.007 0.000 0.219 204 A C 2.571 180.227 177.584 0.121 0.000 1.182 204 A CA 1.989 54.140 52.037 0.191 0.000 0.633 204 A CB -1.591 17.477 19.000 0.113 0.000 0.819 204 A HN 0.405 nan 8.150 nan 0.000 0.448 205 G N -0.321 108.502 108.800 0.038 0.000 2.408 205 G HA2 -0.108 3.847 3.960 -0.007 0.000 0.217 205 G HA3 -0.108 3.847 3.960 -0.007 0.000 0.217 205 G C 1.525 176.443 174.900 0.030 0.000 1.150 205 G CA 0.974 46.089 45.100 0.024 0.000 0.776 205 G HN 0.481 nan 8.290 nan 0.000 0.542 206 I N -0.014 120.515 120.570 -0.068 0.000 2.127 206 I HA -0.163 4.003 4.170 -0.007 0.000 0.241 206 I C 2.441 178.635 176.117 0.128 0.000 1.075 206 I CA 1.035 62.301 61.300 -0.058 0.000 1.334 206 I CB -0.327 37.433 38.000 -0.400 0.000 1.040 206 I HN 0.029 nan 8.210 nan 0.000 0.405 207 F N 1.133 121.183 119.950 0.167 0.000 2.161 207 F HA -0.233 4.290 4.527 -0.006 0.000 0.300 207 F C 2.361 178.208 175.800 0.077 0.000 1.089 207 F CA 1.629 59.679 58.000 0.082 0.000 1.282 207 F CB -1.224 37.788 39.000 0.020 0.000 1.010 207 F HN 0.176 nan 8.300 nan 0.000 0.485 208 N N 0.258 119.109 118.700 0.251 0.000 2.166 208 N HA -0.125 4.611 4.740 -0.007 0.000 0.186 208 N C 1.756 177.332 175.510 0.109 0.000 1.019 208 N CA 1.347 54.480 53.050 0.139 0.000 0.856 208 N CB -0.233 38.307 38.487 0.089 0.000 0.993 208 N HN 0.161 nan 8.380 nan 0.000 0.426 209 A N -1.354 121.546 122.820 0.134 0.000 1.970 209 A HA 0.028 4.343 4.320 -0.007 0.000 0.216 209 A C 1.262 178.797 177.584 -0.083 0.000 1.170 209 A CA 0.791 52.836 52.037 0.013 0.000 0.645 209 A CB -0.528 18.464 19.000 -0.013 0.000 0.816 209 A HN 0.468 nan 8.150 nan 0.000 0.447 210 Y N 0.667 121.060 120.300 0.156 0.000 2.458 210 Y HA 0.141 4.686 4.550 -0.008 0.000 0.256 210 Y C 0.853 176.803 175.900 0.084 0.000 1.159 210 Y CA -0.151 58.060 58.100 0.185 0.000 1.261 210 Y CB 0.231 38.925 38.460 0.391 0.000 1.119 210 Y HN 0.293 nan 8.280 nan 0.000 0.524 211 K N 1.522 122.017 120.400 0.159 0.000 2.436 211 K HA 0.167 4.483 4.320 -0.007 0.000 0.275 211 K C -2.770 173.852 176.600 0.038 0.000 0.999 211 K CA -1.577 54.739 56.287 0.049 0.000 0.980 211 K CB -0.015 32.502 32.500 0.028 0.000 0.919 211 K HN -0.088 nan 8.250 nan 0.000 0.484 212 P HA 0.160 nan 4.420 nan 0.000 0.274 212 P C -2.517 174.789 177.300 0.010 0.000 1.260 212 P CA -1.375 61.735 63.100 0.016 0.000 0.793 212 P CB -0.575 31.124 31.700 -0.001 0.000 1.048 213 P HA 0.059 nan 4.420 nan 0.000 0.265 213 P C 0.903 178.203 177.300 0.000 0.000 1.187 213 P CA 1.370 64.476 63.100 0.009 0.000 0.766 213 P CB -0.204 31.503 31.700 0.013 0.000 0.820 214 G N 1.588 110.387 108.800 -0.001 0.000 2.166 214 G HA2 -0.180 3.776 3.960 -0.007 0.000 0.260 214 G HA3 -0.180 3.776 3.960 -0.007 0.000 0.260 214 G C 0.651 175.543 174.900 -0.014 0.000 0.986 214 G CA -0.014 45.082 45.100 -0.007 0.000 0.683 214 G HN 0.899 nan 8.290 nan 0.000 0.527 215 G N -0.963 107.828 108.800 -0.015 0.000 2.580 215 G HA2 0.655 4.610 3.960 -0.007 0.000 0.278 215 G HA3 0.655 4.610 3.960 -0.007 0.000 0.278 215 G C -0.305 174.583 174.900 -0.020 0.000 1.212 215 G CA 0.222 45.306 45.100 -0.026 0.000 0.939 215 G HN 0.805 nan 8.290 nan 0.000 0.513 216 K N -0.620 119.762 120.400 -0.029 0.000 2.565 216 K HA 0.462 4.777 4.320 -0.007 0.000 0.251 216 K C -1.410 175.176 176.600 -0.023 0.000 0.956 216 K CA -0.531 55.744 56.287 -0.020 0.000 0.809 216 K CB 1.907 34.395 32.500 -0.020 0.000 1.267 216 K HN 0.325 nan 8.250 nan 0.000 0.438 217 V N 3.759 123.673 119.914 -0.000 0.000 2.427 217 V HA 0.584 4.700 4.120 -0.007 0.000 0.286 217 V C -0.464 175.639 176.094 0.015 0.000 1.034 217 V CA -0.402 61.906 62.300 0.014 0.000 0.893 217 V CB 1.799 33.668 31.823 0.077 0.000 0.982 217 V HN 0.894 nan 8.190 nan 0.000 0.452 218 T N 6.035 120.598 114.554 0.014 0.000 2.863 218 T HA 0.608 4.954 4.350 -0.007 0.000 0.285 218 T C -0.753 173.973 174.700 0.043 0.000 1.009 218 T CA -0.365 61.748 62.100 0.022 0.000 0.989 218 T CB 1.643 70.527 68.868 0.025 0.000 1.004 218 T HN 0.534 nan 8.240 nan 0.000 0.455 219 L N 3.638 124.885 121.223 0.041 0.000 2.333 219 L HA 0.761 5.097 4.340 -0.007 0.000 0.280 219 L C -0.417 176.492 176.870 0.065 0.000 1.004 219 L CA -0.654 54.221 54.840 0.058 0.000 0.820 219 L CB 0.442 42.527 42.059 0.045 0.000 1.247 219 L HN 0.983 nan 8.230 nan 0.000 0.416 220 C N 2.709 122.074 119.300 0.109 0.000 2.562 220 C HA 0.780 5.235 4.460 -0.007 0.000 0.332 220 C C -0.840 174.280 174.990 0.217 0.000 1.201 220 C CA -0.954 58.140 59.018 0.127 0.000 1.803 220 C CB 1.108 28.949 27.740 0.169 0.000 2.328 220 C HN 0.841 nan 8.230 nan 0.000 0.500 221 Y N 1.817 122.132 120.300 0.026 0.000 2.442 221 Y HA 0.482 5.028 4.550 -0.007 0.000 0.330 221 Y C 1.105 177.022 175.900 0.027 0.000 1.100 221 Y CA -1.021 57.099 58.100 0.032 0.000 1.034 221 Y CB 1.328 39.802 38.460 0.023 0.000 1.285 221 Y HN 0.910 nan 8.280 nan 0.000 0.440 222 R N 2.006 122.239 120.500 -0.445 0.000 2.189 222 R HA 0.066 4.402 4.340 -0.007 0.000 0.218 222 R C -0.577 175.407 176.300 -0.528 0.000 1.074 222 R CA 0.976 56.862 56.100 -0.357 0.000 0.991 222 R CB -0.265 29.896 30.300 -0.233 0.000 0.883 222 R HN 0.596 nan 8.270 nan 0.000 0.457 223 N N 0.324 118.345 118.700 -1.131 0.000 2.566 223 N HA 0.044 4.780 4.740 -0.007 0.000 0.299 223 N C 0.076 175.438 175.510 -0.247 0.000 1.277 223 N CA -0.654 52.006 53.050 -0.650 0.000 0.965 223 N CB 0.460 38.626 38.487 -0.536 0.000 1.142 223 N HN -0.086 nan 8.380 nan 0.000 0.596 224 N N -0.268 118.413 118.700 -0.031 0.000 2.300 224 N HA 0.036 4.772 4.740 -0.007 0.000 0.179 224 N C -0.948 174.641 175.510 0.131 0.000 1.016 224 N CA 0.795 53.871 53.050 0.044 0.000 0.876 224 N CB 0.087 38.593 38.487 0.031 0.000 0.979 224 N HN 0.343 nan 8.380 nan 0.000 0.432 225 L N 1.201 122.570 121.223 0.244 0.000 2.482 225 L HA 0.426 4.762 4.340 -0.007 0.000 0.269 225 L C -0.355 176.631 176.870 0.194 0.000 0.967 225 L CA -0.982 53.969 54.840 0.185 0.000 0.851 225 L CB 0.950 43.074 42.059 0.108 0.000 1.242 225 L HN 0.174 nan 8.230 nan 0.000 0.404 226 I N 2.412 123.004 120.570 0.037 0.000 3.332 226 I HA 0.109 4.275 4.170 -0.007 0.000 0.280 226 I C 0.483 176.490 176.117 -0.183 0.000 1.285 226 I CA -0.328 60.812 61.300 -0.265 0.000 1.347 226 I CB 0.114 37.990 38.000 -0.206 0.000 1.353 226 I HN 0.782 nan 8.210 nan 0.000 0.611 227 L N 0.442 121.518 121.223 -0.246 0.000 3.634 227 L HA -0.206 4.130 4.340 -0.007 0.000 0.423 227 L C 0.810 177.781 176.870 0.168 0.000 1.253 227 L CA 0.390 55.207 54.840 -0.039 0.000 0.885 227 L CB -1.428 40.519 42.059 -0.186 0.000 1.789 227 L HN 0.813 nan 8.230 nan 0.000 0.904 228 R N 0.830 121.384 120.500 0.089 0.000 2.619 228 R HA 0.207 4.543 4.340 -0.007 0.000 0.268 228 R C 1.477 177.873 176.300 0.160 0.000 0.990 228 R CA 1.563 57.746 56.100 0.139 0.000 1.092 228 R CB 0.268 30.666 30.300 0.164 0.000 0.935 228 R HN 0.473 nan 8.270 nan 0.000 0.415 229 G N 2.638 111.474 108.800 0.060 0.000 2.258 229 G HA2 -0.279 3.677 3.960 -0.007 0.000 0.233 229 G HA3 -0.279 3.677 3.960 -0.007 0.000 0.233 229 G C -0.092 174.649 174.900 -0.266 0.000 1.006 229 G CA -0.003 45.033 45.100 -0.106 0.000 0.620 229 G HN 0.500 nan 8.290 nan 0.000 0.511 230 F N 1.811 121.730 119.950 -0.051 0.000 2.411 230 F HA 0.522 5.044 4.527 -0.007 0.000 0.324 230 F C 0.878 176.588 175.800 -0.151 0.000 1.086 230 F CA -0.343 57.603 58.000 -0.090 0.000 1.028 230 F CB 0.602 39.561 39.000 -0.068 0.000 1.284 230 F HN 0.058 nan 8.300 nan 0.000 0.501 231 D N 1.217 121.585 120.400 -0.053 0.000 2.443 231 D HA -0.070 4.566 4.640 -0.007 0.000 0.239 231 D C 0.700 176.972 176.300 -0.046 0.000 1.136 231 D CA 0.168 54.041 54.000 -0.212 0.000 0.879 231 D CB 1.081 41.678 40.800 -0.338 0.000 1.195 231 D HN 0.775 nan 8.370 nan 0.000 0.443 232 E N 1.751 121.933 120.200 -0.030 0.000 2.106 232 E HA -0.142 4.203 4.350 -0.007 0.000 0.192 232 E C 1.451 178.057 176.600 0.011 0.000 0.984 232 E CA 1.019 57.424 56.400 0.009 0.000 0.806 232 E CB 0.214 29.929 29.700 0.025 0.000 0.750 232 E HN 0.581 nan 8.360 nan 0.000 0.458 233 T N 1.481 116.045 114.554 0.016 0.000 2.720 233 T HA -0.160 4.186 4.350 -0.007 0.000 0.268 233 T C 1.901 176.594 174.700 -0.011 0.000 1.037 233 T CA 1.278 63.386 62.100 0.015 0.000 1.144 233 T CB -0.178 68.711 68.868 0.036 0.000 0.864 233 T HN 0.197 nan 8.240 nan 0.000 0.444 234 I N 0.704 121.261 120.570 -0.022 0.000 2.179 234 I HA -0.193 3.973 4.170 -0.007 0.000 0.242 234 I C 2.808 178.893 176.117 -0.053 0.000 1.088 234 I CA 1.361 62.633 61.300 -0.048 0.000 1.357 234 I CB -0.333 37.643 38.000 -0.039 0.000 1.051 234 I HN 0.153 nan 8.210 nan 0.000 0.409 235 R N 0.650 121.134 120.500 -0.027 0.000 2.091 235 R HA -0.201 4.134 4.340 -0.007 0.000 0.238 235 R C 2.164 178.445 176.300 -0.031 0.000 1.136 235 R CA 1.635 57.715 56.100 -0.033 0.000 0.959 235 R CB -0.281 30.023 30.300 0.007 0.000 0.856 235 R HN 0.462 nan 8.270 nan 0.000 0.437 236 E N -0.110 120.081 120.200 -0.016 0.000 2.112 236 E HA -0.132 4.214 4.350 -0.007 0.000 0.190 236 E C 1.956 178.545 176.600 -0.018 0.000 0.979 236 E CA 0.502 56.896 56.400 -0.011 0.000 0.814 236 E CB 0.131 29.830 29.700 -0.001 0.000 0.762 236 E HN 0.190 nan 8.360 nan 0.000 0.460 237 E N 0.590 120.775 120.200 -0.026 0.000 2.051 237 E HA -0.138 4.208 4.350 -0.007 0.000 0.192 237 E C 2.262 178.841 176.600 -0.035 0.000 0.991 237 E CA 0.633 57.016 56.400 -0.028 0.000 0.799 237 E CB -0.287 29.385 29.700 -0.046 0.000 0.748 237 E HN 0.067 nan 8.360 nan 0.000 0.449 238 V N 1.118 120.996 119.914 -0.060 0.000 2.332 238 V HA -0.288 3.828 4.120 -0.007 0.000 0.248 238 V C 2.350 178.413 176.094 -0.052 0.000 1.055 238 V CA 2.211 64.469 62.300 -0.070 0.000 1.038 238 V CB -0.889 30.865 31.823 -0.115 0.000 0.651 238 V HN 0.295 nan 8.190 nan 0.000 0.450 239 T N -0.540 113.986 114.554 -0.046 0.000 2.684 239 T HA -0.234 4.112 4.350 -0.007 0.000 0.267 239 T C 1.945 176.624 174.700 -0.035 0.000 1.036 239 T CA 1.652 63.730 62.100 -0.037 0.000 1.148 239 T CB -0.228 68.626 68.868 -0.023 0.000 0.863 239 T HN 0.476 nan 8.240 nan 0.000 0.436 240 K N 0.763 121.148 120.400 -0.025 0.000 2.097 240 K HA -0.071 4.244 4.320 -0.007 0.000 0.206 240 K C 2.627 179.205 176.600 -0.036 0.000 1.049 240 K CA 1.174 57.447 56.287 -0.023 0.000 0.933 240 K CB -0.083 32.418 32.500 0.001 0.000 0.717 240 K HN 0.456 nan 8.250 nan 0.000 0.442 241 Q N 0.438 120.236 119.800 -0.002 0.000 2.187 241 Q HA -0.020 4.316 4.340 -0.007 0.000 0.199 241 Q C 2.175 178.137 176.000 -0.064 0.000 0.957 241 Q CA 0.706 56.532 55.803 0.039 0.000 0.857 241 Q CB 0.013 28.838 28.738 0.146 0.000 0.929 241 Q HN 0.282 nan 8.270 nan 0.000 0.453 242 L N 0.273 121.463 121.223 -0.054 0.000 2.012 242 L HA -0.208 4.128 4.340 -0.007 0.000 0.210 242 L C 2.395 179.203 176.870 -0.103 0.000 1.073 242 L CA 1.414 56.214 54.840 -0.067 0.000 0.748 242 L CB -0.853 41.179 42.059 -0.045 0.000 0.891 242 L HN 0.251 nan 8.230 nan 0.000 0.431 243 T N -0.029 114.464 114.554 -0.103 0.000 2.708 243 T HA -0.173 4.173 4.350 -0.007 0.000 0.266 243 T C 1.995 176.588 174.700 -0.178 0.000 1.037 243 T CA 1.353 63.387 62.100 -0.109 0.000 1.146 243 T CB -0.279 68.539 68.868 -0.084 0.000 0.865 243 T HN 0.455 nan 8.240 nan 0.000 0.435 244 A N 1.719 124.369 122.820 -0.283 0.000 1.978 244 A HA -0.115 4.201 4.320 -0.007 0.000 0.220 244 A C 2.092 179.353 177.584 -0.540 0.000 1.170 244 A CA 1.599 53.335 52.037 -0.502 0.000 0.636 244 A CB -0.588 17.877 19.000 -0.893 0.000 0.810 244 A HN 0.413 nan 8.150 nan 0.000 0.448 245 N N -1.388 117.067 118.700 -0.409 0.000 2.398 245 N HA 0.201 4.937 4.740 -0.007 0.000 0.188 245 N C 0.907 176.341 175.510 -0.127 0.000 1.122 245 N CA 1.125 54.028 53.050 -0.245 0.000 0.866 245 N CB 0.278 38.685 38.487 -0.132 0.000 0.970 245 N HN 0.576 nan 8.380 nan 0.000 0.462 246 G N -0.266 108.461 108.800 -0.121 0.000 2.184 246 G HA2 -0.213 3.743 3.960 -0.007 0.000 0.206 246 G HA3 -0.213 3.743 3.960 -0.007 0.000 0.206 246 G C -0.050 174.823 174.900 -0.045 0.000 0.995 246 G CA -0.216 44.840 45.100 -0.072 0.000 0.651 246 G HN 0.243 nan 8.290 nan 0.000 0.511 247 I N 1.281 121.824 120.570 -0.045 0.000 2.395 247 I HA 0.431 4.597 4.170 -0.007 0.000 0.289 247 I C 0.522 176.623 176.117 -0.028 0.000 1.023 247 I CA -0.607 60.681 61.300 -0.020 0.000 1.350 247 I CB 1.390 39.386 38.000 -0.007 0.000 1.409 247 I HN 0.178 nan 8.210 nan 0.000 0.507 248 E N 7.423 127.611 120.200 -0.019 0.000 2.167 248 E HA 0.292 4.638 4.350 -0.007 0.000 0.284 248 E C -1.093 175.495 176.600 -0.020 0.000 1.016 248 E CA -0.363 56.022 56.400 -0.026 0.000 0.817 248 E CB 0.596 30.279 29.700 -0.027 0.000 1.080 248 E HN 0.256 nan 8.360 nan 0.000 0.397 249 I N 6.025 126.580 120.570 -0.025 0.000 2.297 249 I HA 0.203 4.369 4.170 -0.007 0.000 0.291 249 I C 0.003 176.103 176.117 -0.028 0.000 1.033 249 I CA -0.392 60.900 61.300 -0.014 0.000 1.253 249 I CB 0.603 38.598 38.000 -0.009 0.000 1.396 249 I HN 0.699 nan 8.210 nan 0.000 0.476 250 M N 6.619 126.196 119.600 -0.039 0.000 2.206 250 M HA 0.189 4.665 4.480 -0.007 0.000 0.353 250 M C 0.469 176.742 176.300 -0.045 0.000 1.242 250 M CA -0.364 54.879 55.300 -0.094 0.000 1.179 250 M CB 0.499 32.969 32.600 -0.216 0.000 1.374 250 M HN 0.580 nan 8.290 nan 0.000 0.427 251 T N -1.386 113.158 114.554 -0.017 0.000 2.847 251 T HA 0.324 4.670 4.350 -0.007 0.000 0.279 251 T C 0.874 175.543 174.700 -0.051 0.000 0.984 251 T CA -0.768 61.346 62.100 0.022 0.000 0.988 251 T CB 0.713 69.619 68.868 0.063 0.000 1.040 251 T HN 0.733 nan 8.240 nan 0.000 0.528 252 N N 0.649 119.304 118.700 -0.076 0.000 2.708 252 N HA -0.146 4.590 4.740 -0.007 0.000 0.249 252 N C -0.711 174.740 175.510 -0.098 0.000 1.097 252 N CA 0.962 53.951 53.050 -0.102 0.000 0.710 252 N CB -0.737 37.705 38.487 -0.074 0.000 1.032 252 N HN 0.732 nan 8.380 nan 0.000 0.551 253 E N 0.518 120.659 120.200 -0.098 0.000 2.266 253 E HA 0.505 4.851 4.350 -0.007 0.000 0.268 253 E C -0.547 176.103 176.600 0.083 0.000 0.879 253 E CA -0.623 55.730 56.400 -0.079 0.000 0.762 253 E CB 2.204 31.692 29.700 -0.353 0.000 1.199 253 E HN 0.191 nan 8.360 nan 0.000 0.422 254 N N 1.856 120.711 118.700 0.258 0.000 2.503 254 N HA 0.320 5.056 4.740 -0.007 0.000 0.287 254 N C -3.039 172.621 175.510 0.249 0.000 1.096 254 N CA -1.692 51.495 53.050 0.227 0.000 0.936 254 N CB 1.913 40.445 38.487 0.074 0.000 1.570 254 N HN -0.008 nan 8.380 nan 0.000 0.504 255 P HA 0.169 nan 4.420 nan 0.000 0.267 255 P C -0.381 176.842 177.300 -0.129 0.000 1.205 255 P CA -0.030 62.922 63.100 -0.246 0.000 0.765 255 P CB 1.011 32.525 31.700 -0.310 0.000 0.828 256 A N 4.207 126.936 122.820 -0.151 0.000 2.063 256 A HA 0.140 4.456 4.320 -0.007 0.000 0.211 256 A C 0.532 178.062 177.584 -0.091 0.000 1.177 256 A CA 0.999 52.986 52.037 -0.082 0.000 0.759 256 A CB -0.229 18.744 19.000 -0.045 0.000 0.857 256 A HN 0.612 nan 8.150 nan 0.000 0.468 257 K N -2.431 117.883 120.400 -0.143 0.000 2.625 257 K HA 0.611 4.927 4.320 -0.007 0.000 0.284 257 K C -1.970 174.544 176.600 -0.143 0.000 0.984 257 K CA -0.751 55.474 56.287 -0.103 0.000 0.865 257 K CB 1.324 33.790 32.500 -0.057 0.000 1.468 257 K HN -0.073 nan 8.250 nan 0.000 0.407 258 V N 1.374 121.249 119.914 -0.064 0.000 2.686 258 V HA 0.530 4.646 4.120 -0.007 0.000 0.306 258 V C -0.942 175.175 176.094 0.039 0.000 1.065 258 V CA -0.477 61.790 62.300 -0.055 0.000 0.894 258 V CB 1.973 33.785 31.823 -0.017 0.000 1.004 258 V HN 0.979 nan 8.190 nan 0.000 0.424 259 S N 4.760 120.453 115.700 -0.012 0.000 2.600 259 S HA 0.787 5.253 4.470 -0.007 0.000 0.300 259 S C -0.880 173.596 174.600 -0.206 0.000 1.087 259 S CA -0.835 57.333 58.200 -0.053 0.000 0.965 259 S CB 1.874 65.088 63.200 0.024 0.000 1.089 259 S HN 0.544 nan 8.310 nan 0.000 0.496 260 L N 2.679 123.665 121.223 -0.396 0.000 2.290 260 L HA 0.373 4.709 4.340 -0.007 0.000 0.284 260 L C 0.045 176.815 176.870 -0.168 0.000 1.078 260 L CA -0.653 53.966 54.840 -0.368 0.000 0.815 260 L CB 0.617 42.410 42.059 -0.444 0.000 1.162 260 L HN 0.709 nan 8.230 nan 0.000 0.435 261 N N 0.729 119.360 118.700 -0.115 0.000 2.381 261 N HA 0.090 4.826 4.740 -0.007 0.000 0.254 261 N C 1.160 176.623 175.510 -0.078 0.000 1.264 261 N CA 0.080 53.079 53.050 -0.086 0.000 0.942 261 N CB 1.133 39.580 38.487 -0.068 0.000 1.190 261 N HN 0.587 nan 8.380 nan 0.000 0.495 262 T N -2.639 111.876 114.554 -0.065 0.000 2.962 262 T HA -0.167 4.179 4.350 -0.007 0.000 0.270 262 T C 0.871 175.546 174.700 -0.042 0.000 1.088 262 T CA 1.119 63.190 62.100 -0.050 0.000 1.127 262 T CB -0.176 68.666 68.868 -0.043 0.000 0.883 262 T HN 0.601 nan 8.240 nan 0.000 0.493 263 D N 0.924 121.298 120.400 -0.044 0.000 2.340 263 D HA 0.222 4.858 4.640 -0.007 0.000 0.220 263 D C 1.673 177.951 176.300 -0.038 0.000 1.039 263 D CA 0.649 54.627 54.000 -0.036 0.000 0.866 263 D CB -0.610 40.170 40.800 -0.033 0.000 0.913 263 D HN 0.595 nan 8.370 nan 0.000 0.523 264 G N 0.084 108.855 108.800 -0.049 0.000 2.213 264 G HA2 -0.272 3.684 3.960 -0.007 0.000 0.226 264 G HA3 -0.272 3.684 3.960 -0.007 0.000 0.226 264 G C 0.477 175.341 174.900 -0.061 0.000 0.992 264 G CA 0.312 45.382 45.100 -0.051 0.000 0.632 264 G HN 0.772 nan 8.290 nan 0.000 0.511 265 S N -0.277 115.388 115.700 -0.058 0.000 2.596 265 S HA 0.691 5.157 4.470 -0.007 0.000 0.260 265 S C -0.025 174.533 174.600 -0.069 0.000 1.336 265 S CA 0.172 58.337 58.200 -0.059 0.000 0.993 265 S CB 1.710 64.883 63.200 -0.045 0.000 0.923 265 S HN 0.331 nan 8.310 nan 0.000 0.567 266 K N 0.331 120.695 120.400 -0.059 0.000 2.207 266 K HA 0.447 4.763 4.320 -0.007 0.000 0.255 266 K C -1.123 175.473 176.600 -0.006 0.000 0.941 266 K CA -0.481 55.767 56.287 -0.065 0.000 0.825 266 K CB 1.183 33.640 32.500 -0.072 0.000 1.119 266 K HN 0.802 nan 8.250 nan 0.000 0.430 267 H N 1.408 120.412 119.070 -0.110 0.000 2.595 267 H HA 0.473 5.025 4.556 -0.007 0.000 0.313 267 H C -1.262 173.999 175.328 -0.111 0.000 1.023 267 H CA -0.705 55.291 56.048 -0.088 0.000 1.218 267 H CB 0.524 30.242 29.762 -0.073 0.000 1.403 267 H HN 0.224 nan 8.280 nan 0.000 0.477 268 V N 5.796 125.459 119.914 -0.418 0.000 2.383 268 V HA 0.279 4.395 4.120 -0.007 0.000 0.275 268 V C 0.211 175.902 176.094 -0.672 0.000 1.036 268 V CA -0.510 61.480 62.300 -0.517 0.000 0.889 268 V CB 1.373 32.870 31.823 -0.542 0.000 0.985 268 V HN 0.888 nan 8.190 nan 0.000 0.459 269 T N 6.003 120.214 114.554 -0.570 0.000 2.771 269 T HA 0.608 4.954 4.350 -0.007 0.000 0.281 269 T C -0.373 174.078 174.700 -0.415 0.000 0.982 269 T CA -0.067 61.803 62.100 -0.384 0.000 0.978 269 T CB 0.498 69.246 68.868 -0.200 0.000 0.930 269 T HN 0.276 nan 8.240 nan 0.000 0.447 270 F N 1.117 121.017 119.950 -0.085 0.000 2.370 270 F HA 0.302 4.825 4.527 -0.007 0.000 0.324 270 F C 1.983 177.758 175.800 -0.042 0.000 1.116 270 F CA -0.794 57.172 58.000 -0.056 0.000 1.123 270 F CB 0.598 39.568 39.000 -0.050 0.000 1.238 270 F HN 0.648 nan 8.300 nan 0.000 0.536 271 E N 0.365 120.653 120.200 0.147 0.000 2.169 271 E HA -0.266 4.079 4.350 -0.007 0.000 0.202 271 E C 1.941 178.584 176.600 0.072 0.000 1.016 271 E CA 2.025 58.472 56.400 0.078 0.000 0.817 271 E CB -0.139 29.594 29.700 0.056 0.000 0.736 271 E HN 0.615 nan 8.360 nan 0.000 0.462 272 S N -1.510 114.248 115.700 0.096 0.000 2.607 272 S HA 0.146 4.612 4.470 -0.007 0.000 0.224 272 S C 1.552 176.185 174.600 0.055 0.000 0.969 272 S CA 0.516 58.747 58.200 0.051 0.000 0.927 272 S CB 0.615 63.825 63.200 0.017 0.000 0.772 272 S HN 0.457 nan 8.310 nan 0.000 0.533 273 G N 0.899 109.750 108.800 0.084 0.000 2.284 273 G HA2 -0.295 3.661 3.960 -0.007 0.000 0.230 273 G HA3 -0.295 3.661 3.960 -0.007 0.000 0.230 273 G C 0.144 175.102 174.900 0.097 0.000 1.021 273 G CA 0.105 45.247 45.100 0.071 0.000 0.619 273 G HN 0.655 nan 8.290 nan 0.000 0.510 274 K N 1.729 122.198 120.400 0.116 0.000 2.494 274 K HA 0.425 4.741 4.320 -0.007 0.000 0.273 274 K C 0.864 177.640 176.600 0.293 0.000 0.970 274 K CA 1.265 57.632 56.287 0.133 0.000 0.963 274 K CB 0.230 32.728 32.500 -0.002 0.000 0.913 274 K HN 0.593 nan 8.250 nan 0.000 0.502 275 T N 0.324 115.013 114.554 0.225 0.000 2.896 275 T HA 0.664 5.010 4.350 -0.007 0.000 0.297 275 T C -1.497 173.327 174.700 0.208 0.000 1.108 275 T CA -1.054 61.139 62.100 0.154 0.000 1.004 275 T CB 1.337 70.221 68.868 0.026 0.000 1.159 275 T HN 0.296 nan 8.240 nan 0.000 0.499 276 L N 1.394 122.690 121.223 0.120 0.000 2.526 276 L HA 0.602 4.938 4.340 -0.007 0.000 0.263 276 L C -1.906 174.996 176.870 0.054 0.000 0.943 276 L CA -0.260 54.664 54.840 0.140 0.000 0.859 276 L CB 2.280 44.499 42.059 0.267 0.000 1.313 276 L HN 0.846 nan 8.230 nan 0.000 0.406 277 D N 2.982 123.435 120.400 0.090 0.000 2.198 277 D HA 0.694 5.330 4.640 -0.007 0.000 0.245 277 D C -0.523 175.785 176.300 0.013 0.000 1.079 277 D CA 0.167 54.206 54.000 0.065 0.000 0.854 277 D CB 1.833 42.685 40.800 0.085 0.000 1.148 277 D HN 0.426 nan 8.370 nan 0.000 0.456 278 V N -0.811 119.091 119.914 -0.021 0.000 3.181 278 V HA 0.482 4.598 4.120 -0.007 0.000 0.308 278 V C -0.097 175.951 176.094 -0.076 0.000 1.214 278 V CA -0.752 61.515 62.300 -0.056 0.000 1.053 278 V CB 2.336 34.117 31.823 -0.069 0.000 1.069 278 V HN 0.291 nan 8.190 nan 0.000 0.441 279 D N 0.244 120.578 120.400 -0.109 0.000 2.240 279 D HA 0.178 4.813 4.640 -0.007 0.000 0.206 279 D C 0.316 176.533 176.300 -0.137 0.000 0.963 279 D CA 1.331 55.261 54.000 -0.117 0.000 0.863 279 D CB 1.077 41.797 40.800 -0.134 0.000 0.973 279 D HN 0.383 nan 8.370 nan 0.000 0.501 280 V N 1.492 121.294 119.914 -0.187 0.000 2.623 280 V HA 0.232 4.347 4.120 -0.007 0.000 0.304 280 V C -0.298 175.683 176.094 -0.188 0.000 1.054 280 V CA -0.791 61.384 62.300 -0.209 0.000 0.882 280 V CB 2.820 34.442 31.823 -0.334 0.000 1.002 280 V HN -0.270 nan 8.190 nan 0.000 0.424 281 V N 5.867 125.703 119.914 -0.131 0.000 2.333 281 V HA 0.423 4.539 4.120 -0.007 0.000 0.274 281 V C 0.088 176.115 176.094 -0.111 0.000 1.028 281 V CA -0.235 62.000 62.300 -0.110 0.000 0.851 281 V CB 1.400 33.172 31.823 -0.085 0.000 1.000 281 V HN 0.890 nan 8.190 nan 0.000 0.456 282 M N 6.425 125.955 119.600 -0.117 0.000 2.061 282 M HA 0.466 4.942 4.480 -0.007 0.000 0.346 282 M C -0.637 175.610 176.300 -0.089 0.000 1.112 282 M CA -0.445 54.785 55.300 -0.117 0.000 1.021 282 M CB 0.842 33.372 32.600 -0.117 0.000 1.530 282 M HN 0.461 nan 8.290 nan 0.000 0.437 283 M N 4.161 123.706 119.600 -0.093 0.000 2.146 283 M HA 0.291 4.767 4.480 -0.007 0.000 0.352 283 M C 0.051 176.297 176.300 -0.091 0.000 1.343 283 M CA 0.129 55.388 55.300 -0.068 0.000 1.115 283 M CB 0.660 33.224 32.600 -0.060 0.000 1.657 283 M HN 0.800 nan 8.290 nan 0.000 0.471 284 A N 4.561 127.346 122.820 -0.060 0.000 2.843 284 A HA 0.340 4.656 4.320 -0.007 0.000 0.248 284 A C 0.814 178.385 177.584 -0.021 0.000 0.904 284 A CA -0.421 51.570 52.037 -0.076 0.000 1.091 284 A CB -0.357 18.585 19.000 -0.096 0.000 1.208 284 A HN 0.930 nan 8.150 nan 0.000 0.476 285 I N -3.686 116.891 120.570 0.011 0.000 3.578 285 I HA 0.533 4.699 4.170 -0.007 0.000 0.295 285 I C 0.680 176.840 176.117 0.071 0.000 1.280 285 I CA 0.560 61.897 61.300 0.062 0.000 1.347 285 I CB 0.263 38.305 38.000 0.070 0.000 1.051 285 I HN 0.353 nan 8.210 nan 0.000 0.460 286 G N 1.014 109.841 108.800 0.045 0.000 2.328 286 G HA2 0.377 4.333 3.960 -0.007 0.000 0.299 286 G HA3 0.377 4.333 3.960 -0.007 0.000 0.299 286 G C -1.582 173.353 174.900 0.060 0.000 1.435 286 G CA -1.098 44.045 45.100 0.072 0.000 0.865 286 G HN 0.166 nan 8.290 nan 0.000 0.601 287 R N -0.389 120.168 120.500 0.095 0.000 2.621 287 R HA 0.693 5.029 4.340 -0.007 0.000 0.292 287 R C 0.090 176.474 176.300 0.139 0.000 0.969 287 R CA -0.871 55.295 56.100 0.109 0.000 0.887 287 R CB 2.172 32.547 30.300 0.125 0.000 1.180 287 R HN 0.710 nan 8.270 nan 0.000 0.450 288 I N -0.843 119.828 120.570 0.168 0.000 2.648 288 I HA 0.618 4.784 4.170 -0.007 0.000 0.304 288 I C -2.482 173.745 176.117 0.183 0.000 1.009 288 I CA -3.286 58.110 61.300 0.161 0.000 1.114 288 I CB 1.942 40.032 38.000 0.150 0.000 1.293 288 I HN 0.270 nan 8.210 nan 0.000 0.449 289 P HA 0.097 nan 4.420 nan 0.000 0.265 289 P C -0.820 176.562 177.300 0.138 0.000 1.193 289 P CA -0.054 63.128 63.100 0.137 0.000 0.765 289 P CB 0.410 32.172 31.700 0.102 0.000 0.823 290 R N 2.099 122.685 120.500 0.143 0.000 3.235 290 R HA 0.148 4.483 4.340 -0.007 0.000 0.232 290 R C 0.840 177.180 176.300 0.066 0.000 1.475 290 R CA 0.128 56.292 56.100 0.108 0.000 1.405 290 R CB -0.468 29.906 30.300 0.123 0.000 1.266 290 R HN 0.537 nan 8.270 nan 0.000 0.650 291 T N -2.481 112.105 114.554 0.054 0.000 3.022 291 T HA 0.040 4.386 4.350 -0.007 0.000 0.250 291 T C 1.284 175.997 174.700 0.022 0.000 1.060 291 T CA 0.063 62.188 62.100 0.042 0.000 1.013 291 T CB 0.098 68.992 68.868 0.043 0.000 0.982 291 T HN 0.385 nan 8.240 nan 0.000 0.508 292 N N 1.291 119.996 118.700 0.008 0.000 2.270 292 N HA -0.084 4.652 4.740 -0.007 0.000 0.181 292 N C 0.655 176.151 175.510 -0.024 0.000 1.016 292 N CA 1.103 54.146 53.050 -0.012 0.000 0.870 292 N CB 0.096 38.566 38.487 -0.029 0.000 0.979 292 N HN 0.364 nan 8.380 nan 0.000 0.431 293 D N 0.314 120.706 120.400 -0.014 0.000 2.339 293 D HA 0.057 4.693 4.640 -0.007 0.000 0.217 293 D C 1.411 177.724 176.300 0.022 0.000 1.050 293 D CA 0.115 54.110 54.000 -0.009 0.000 0.856 293 D CB 0.451 41.281 40.800 0.049 0.000 0.922 293 D HN 0.302 nan 8.370 nan 0.000 0.518 294 L N 0.366 121.601 121.223 0.020 0.000 2.558 294 L HA 0.007 4.342 4.340 -0.007 0.000 0.225 294 L C 0.255 177.128 176.870 0.005 0.000 1.128 294 L CA 0.163 55.015 54.840 0.020 0.000 0.868 294 L CB -0.056 42.017 42.059 0.023 0.000 1.006 294 L HN -0.169 nan 8.230 nan 0.000 0.454 295 Q N -0.095 119.703 119.800 -0.003 0.000 2.451 295 Q HA -0.219 4.117 4.340 -0.007 0.000 0.305 295 Q C 1.026 177.021 176.000 -0.008 0.000 1.345 295 Q CA 0.615 56.411 55.803 -0.011 0.000 0.854 295 Q CB -2.241 26.488 28.738 -0.015 0.000 1.162 295 Q HN 0.520 nan 8.270 nan 0.000 0.440 296 L N -1.688 119.532 121.223 -0.003 0.000 2.265 296 L HA -0.120 4.216 4.340 -0.007 0.000 0.215 296 L C 2.258 179.124 176.870 -0.007 0.000 1.117 296 L CA 1.448 56.286 54.840 -0.003 0.000 0.782 296 L CB -0.333 41.728 42.059 0.004 0.000 0.914 296 L HN 0.476 nan 8.230 nan 0.000 0.441 297 G N -0.030 108.765 108.800 -0.008 0.000 2.448 297 G HA2 -0.234 3.722 3.960 -0.007 0.000 0.219 297 G HA3 -0.234 3.722 3.960 -0.007 0.000 0.219 297 G C 1.353 176.245 174.900 -0.012 0.000 1.127 297 G CA 0.440 45.535 45.100 -0.009 0.000 0.766 297 G HN 0.355 nan 8.290 nan 0.000 0.552 298 N N 0.309 119.001 118.700 -0.014 0.000 2.205 298 N HA -0.120 4.616 4.740 -0.007 0.000 0.186 298 N C 2.144 177.643 175.510 -0.019 0.000 1.015 298 N CA 1.715 54.755 53.050 -0.017 0.000 0.862 298 N CB -0.104 38.371 38.487 -0.018 0.000 0.986 298 N HN 0.475 nan 8.380 nan 0.000 0.429 299 V N -5.217 114.685 119.914 -0.019 0.000 3.432 299 V HA 0.552 4.668 4.120 -0.007 0.000 0.298 299 V C 0.980 177.062 176.094 -0.021 0.000 1.464 299 V CA 0.313 62.599 62.300 -0.023 0.000 1.046 299 V CB 0.066 31.871 31.823 -0.030 0.000 0.887 299 V HN 0.179 nan 8.190 nan 0.000 0.441 300 G N 0.860 109.651 108.800 -0.015 0.000 2.198 300 G HA2 -0.192 3.764 3.960 -0.007 0.000 0.257 300 G HA3 -0.192 3.764 3.960 -0.007 0.000 0.257 300 G C -0.000 174.894 174.900 -0.010 0.000 1.042 300 G CA 0.197 45.290 45.100 -0.011 0.000 0.791 300 G HN 0.869 nan 8.290 nan 0.000 0.502 301 V N 1.170 121.079 119.914 -0.009 0.000 2.479 301 V HA 0.201 4.317 4.120 -0.007 0.000 0.281 301 V C 1.083 177.180 176.094 0.004 0.000 1.031 301 V CA 0.121 62.417 62.300 -0.005 0.000 1.038 301 V CB 1.011 32.831 31.823 -0.005 0.000 0.981 301 V HN 0.353 nan 8.190 nan 0.000 0.478 302 K N 6.046 126.450 120.400 0.007 0.000 2.249 302 K HA 0.462 4.778 4.320 -0.007 0.000 0.280 302 K C -0.583 176.028 176.600 0.018 0.000 1.033 302 K CA -0.338 55.956 56.287 0.012 0.000 0.946 302 K CB 1.070 33.577 32.500 0.012 0.000 1.005 302 K HN 0.491 nan 8.250 nan 0.000 0.469 303 L N 1.849 123.083 121.223 0.019 0.000 2.379 303 L HA 0.223 4.559 4.340 -0.007 0.000 0.269 303 L C 1.162 178.045 176.870 0.023 0.000 1.084 303 L CA -0.774 54.080 54.840 0.024 0.000 0.802 303 L CB 1.110 43.184 42.059 0.025 0.000 1.175 303 L HN 0.751 nan 8.230 nan 0.000 0.448 304 T N -1.952 112.617 114.554 0.025 0.000 2.766 304 T HA 0.164 4.510 4.350 -0.007 0.000 0.295 304 T C -1.528 173.185 174.700 0.023 0.000 1.024 304 T CA -1.266 60.847 62.100 0.022 0.000 1.018 304 T CB 0.784 69.666 68.868 0.022 0.000 1.002 304 T HN 0.509 nan 8.240 nan 0.000 0.532 305 P HA -0.049 nan 4.420 nan 0.000 0.221 305 P C 1.091 178.406 177.300 0.025 0.000 1.150 305 P CA 1.082 64.194 63.100 0.020 0.000 0.800 305 P CB -0.023 31.688 31.700 0.017 0.000 0.787 306 K N -0.472 119.944 120.400 0.028 0.000 2.459 306 K HA 0.164 4.480 4.320 -0.007 0.000 0.193 306 K C 1.212 177.838 176.600 0.042 0.000 1.030 306 K CA 1.053 57.362 56.287 0.035 0.000 1.026 306 K CB -0.645 31.877 32.500 0.037 0.000 0.809 306 K HN 0.130 nan 8.250 nan 0.000 0.504 307 G N 0.142 108.966 108.800 0.039 0.000 2.184 307 G HA2 -0.195 3.761 3.960 -0.007 0.000 0.206 307 G HA3 -0.195 3.761 3.960 -0.007 0.000 0.206 307 G C 0.345 175.275 174.900 0.050 0.000 0.995 307 G CA -0.344 44.782 45.100 0.044 0.000 0.651 307 G HN 0.650 nan 8.290 nan 0.000 0.511 308 G N -0.510 108.320 108.800 0.049 0.000 2.634 308 G HA2 0.551 4.507 3.960 -0.007 0.000 0.255 308 G HA3 0.551 4.507 3.960 -0.007 0.000 0.255 308 G C 0.491 175.419 174.900 0.048 0.000 1.205 308 G CA 0.186 45.318 45.100 0.054 0.000 0.884 308 G HN 0.945 nan 8.290 nan 0.000 0.549 309 V N 1.042 120.988 119.914 0.053 0.000 2.485 309 V HA 0.021 4.137 4.120 -0.007 0.000 0.287 309 V C 0.853 176.975 176.094 0.046 0.000 1.022 309 V CA 0.201 62.530 62.300 0.049 0.000 1.067 309 V CB 0.874 32.731 31.823 0.058 0.000 0.967 309 V HN 0.797 nan 8.190 nan 0.000 0.479 310 Q N 4.177 124.000 119.800 0.038 0.000 2.313 310 Q HA 0.464 4.800 4.340 -0.007 0.000 0.266 310 Q C -0.607 175.422 176.000 0.047 0.000 0.989 310 Q CA -0.277 55.547 55.803 0.035 0.000 0.890 310 Q CB 1.207 29.961 28.738 0.028 0.000 1.200 310 Q HN 0.778 nan 8.270 nan 0.000 0.396 311 V N 0.576 120.520 119.914 0.050 0.000 3.130 311 V HA 0.550 4.666 4.120 -0.007 0.000 0.310 311 V C -0.718 175.416 176.094 0.066 0.000 1.158 311 V CA -1.126 61.218 62.300 0.074 0.000 1.029 311 V CB 1.841 33.719 31.823 0.092 0.000 1.057 311 V HN 0.926 nan 8.190 nan 0.000 0.436 312 D N 0.082 120.542 120.400 0.099 0.000 2.506 312 D HA 0.254 4.890 4.640 -0.007 0.000 0.272 312 D C 0.747 177.095 176.300 0.079 0.000 1.214 312 D CA -0.333 53.727 54.000 0.100 0.000 1.067 312 D CB 0.551 41.443 40.800 0.155 0.000 1.117 312 D HN 0.685 nan 8.370 nan 0.000 0.578 313 E N -1.281 118.934 120.200 0.026 0.000 2.333 313 E HA -0.109 4.237 4.350 -0.007 0.000 0.198 313 E C 0.690 177.119 176.600 -0.284 0.000 1.007 313 E CA 0.761 57.071 56.400 -0.150 0.000 0.845 313 E CB -0.315 29.195 29.700 -0.318 0.000 0.766 313 E HN 0.394 nan 8.360 nan 0.000 0.507 314 F N -0.144 119.842 119.950 0.060 0.000 2.639 314 F HA 0.178 4.700 4.527 -0.007 0.000 0.300 314 F C 0.748 176.583 175.800 0.059 0.000 1.109 314 F CA -0.112 57.913 58.000 0.041 0.000 1.335 314 F CB 0.508 39.519 39.000 0.018 0.000 1.014 314 F HN -0.241 nan 8.300 nan 0.000 0.537 315 S N -0.253 115.566 115.700 0.198 0.000 3.361 315 S HA -0.222 4.244 4.470 -0.007 0.000 0.288 315 S C 0.429 175.198 174.600 0.281 0.000 1.269 315 S CA 0.309 58.628 58.200 0.198 0.000 0.976 315 S CB -1.403 61.897 63.200 0.167 0.000 1.162 315 S HN 0.460 nan 8.310 nan 0.000 0.643 316 R N 2.202 122.878 120.500 0.293 0.000 2.390 316 R HA 0.426 4.762 4.340 -0.007 0.000 0.291 316 R C 1.101 177.493 176.300 0.153 0.000 1.070 316 R CA 0.276 56.551 56.100 0.292 0.000 1.014 316 R CB 0.472 30.936 30.300 0.273 0.000 1.007 316 R HN 0.492 nan 8.270 nan 0.000 0.466 317 T N -1.388 113.216 114.554 0.082 0.000 2.729 317 T HA -0.022 4.324 4.350 -0.007 0.000 0.298 317 T C 1.172 175.882 174.700 0.017 0.000 1.013 317 T CA -0.257 61.863 62.100 0.034 0.000 0.957 317 T CB 0.412 69.279 68.868 -0.002 0.000 1.130 317 T HN 0.777 nan 8.240 nan 0.000 0.526 318 N N -0.912 117.792 118.700 0.007 0.000 2.512 318 N HA 0.031 4.767 4.740 -0.007 0.000 0.183 318 N C -0.114 175.384 175.510 -0.020 0.000 1.073 318 N CA -0.093 52.958 53.050 0.002 0.000 0.911 318 N CB -0.088 38.401 38.487 0.003 0.000 0.964 318 N HN 0.310 nan 8.380 nan 0.000 0.447 319 V N 1.900 121.788 119.914 -0.044 0.000 2.370 319 V HA 0.326 4.442 4.120 -0.007 0.000 0.279 319 V C -2.143 173.883 176.094 -0.113 0.000 1.029 319 V CA -2.034 60.225 62.300 -0.069 0.000 0.870 319 V CB 1.079 32.860 31.823 -0.070 0.000 0.984 319 V HN 0.065 nan 8.190 nan 0.000 0.451 320 P HA 0.121 nan 4.420 nan 0.000 0.266 320 P C 0.554 177.743 177.300 -0.185 0.000 1.195 320 P CA 0.331 63.370 63.100 -0.102 0.000 0.768 320 P CB 0.128 31.794 31.700 -0.056 0.000 0.838 321 N N -0.473 118.071 118.700 -0.259 0.000 2.936 321 N HA -0.172 4.564 4.740 -0.007 0.000 0.236 321 N C -0.520 174.576 175.510 -0.691 0.000 0.930 321 N CA 0.270 53.116 53.050 -0.341 0.000 0.966 321 N CB -1.068 37.274 38.487 -0.241 0.000 1.090 321 N HN 0.412 nan 8.380 nan 0.000 0.592 322 I N 1.390 121.532 120.570 -0.714 0.000 2.362 322 I HA 0.369 4.535 4.170 -0.007 0.000 0.289 322 I C -0.454 175.289 176.117 -0.623 0.000 0.994 322 I CA -0.587 60.396 61.300 -0.528 0.000 1.158 322 I CB 0.695 38.565 38.000 -0.217 0.000 1.315 322 I HN -0.065 nan 8.210 nan 0.000 0.451 323 Y N 4.187 124.540 120.300 0.088 0.000 2.630 323 Y HA 0.851 5.397 4.550 -0.007 0.000 0.337 323 Y C 0.067 176.018 175.900 0.084 0.000 1.051 323 Y CA -1.288 56.864 58.100 0.086 0.000 1.121 323 Y CB 1.784 40.299 38.460 0.093 0.000 1.299 323 Y HN 0.554 nan 8.280 nan 0.000 0.498 324 A N 1.642 124.613 122.820 0.250 0.000 2.513 324 A HA 0.813 5.129 4.320 -0.007 0.000 0.296 324 A C -1.338 176.341 177.584 0.158 0.000 1.052 324 A CA -0.541 51.596 52.037 0.168 0.000 0.714 324 A CB 0.812 19.884 19.000 0.121 0.000 1.279 324 A HN 0.815 nan 8.150 nan 0.000 0.397 325 I N -0.731 119.926 120.570 0.144 0.000 3.191 325 I HA 0.955 5.120 4.170 -0.007 0.000 0.313 325 I C 0.521 176.714 176.117 0.127 0.000 1.193 325 I CA -0.325 61.056 61.300 0.135 0.000 0.968 325 I CB 1.986 40.064 38.000 0.129 0.000 1.262 325 I HN 2.088 nan 8.210 nan 0.000 0.456 326 G N 2.612 111.489 108.800 0.128 0.000 2.593 326 G HA2 -0.230 3.726 3.960 -0.007 0.000 0.237 326 G HA3 -0.230 3.726 3.960 -0.007 0.000 0.237 326 G C -0.051 174.924 174.900 0.125 0.000 1.312 326 G CA 0.540 45.715 45.100 0.126 0.000 0.896 326 G HN 0.848 nan 8.290 nan 0.000 0.574 327 D N -0.264 120.215 120.400 0.132 0.000 2.263 327 D HA -0.040 4.595 4.640 -0.007 0.000 0.208 327 D C 2.278 178.653 176.300 0.125 0.000 0.971 327 D CA 0.934 55.015 54.000 0.135 0.000 0.867 327 D CB -0.059 40.835 40.800 0.158 0.000 0.929 327 D HN 0.473 nan 8.370 nan 0.000 0.492 328 I N 1.000 121.642 120.570 0.120 0.000 2.567 328 I HA -0.226 3.940 4.170 -0.007 0.000 0.257 328 I C 1.741 177.913 176.117 0.091 0.000 1.184 328 I CA 1.288 62.653 61.300 0.108 0.000 1.451 328 I CB 0.038 38.099 38.000 0.102 0.000 1.089 328 I HN 0.042 nan 8.210 nan 0.000 0.441 329 T N -3.619 110.988 114.554 0.089 0.000 3.081 329 T HA -0.004 4.341 4.350 -0.007 0.000 0.250 329 T C 0.980 175.711 174.700 0.051 0.000 1.100 329 T CA 0.381 62.522 62.100 0.067 0.000 1.038 329 T CB -0.076 68.831 68.868 0.066 0.000 0.962 329 T HN 0.389 nan 8.240 nan 0.000 0.516 330 D N 0.387 120.828 120.400 0.068 0.000 2.800 330 D HA -0.136 4.500 4.640 -0.007 0.000 0.232 330 D C 0.697 177.020 176.300 0.038 0.000 1.137 330 D CA 0.333 54.372 54.000 0.065 0.000 0.718 330 D CB -0.572 40.265 40.800 0.061 0.000 1.084 330 D HN 0.314 nan 8.370 nan 0.000 0.432 331 R N -0.358 120.158 120.500 0.027 0.000 1.557 331 R HA 0.481 4.817 4.340 -0.007 0.000 0.106 331 R C 0.451 176.771 176.300 0.032 0.000 1.616 331 R CA -0.111 55.977 56.100 -0.020 0.000 1.892 331 R CB -0.659 29.578 30.300 -0.104 0.000 1.185 331 R HN 0.206 nan 8.270 nan 0.000 0.608 332 L N 2.802 124.067 121.223 0.069 0.000 2.313 332 L HA 0.333 4.669 4.340 -0.007 0.000 0.282 332 L C 0.428 177.356 176.870 0.096 0.000 1.092 332 L CA 0.084 54.975 54.840 0.084 0.000 0.831 332 L CB 0.615 42.741 42.059 0.112 0.000 1.159 332 L HN 0.285 nan 8.230 nan 0.000 0.442 333 M N 6.241 125.898 119.600 0.095 0.000 3.176 333 M HA 0.342 4.818 4.480 -0.007 0.000 0.284 333 M C -0.887 175.472 176.300 0.098 0.000 1.392 333 M CA 0.178 55.552 55.300 0.124 0.000 1.520 333 M CB -0.158 32.545 32.600 0.172 0.000 1.100 333 M HN 0.466 nan 8.290 nan 0.000 0.555 334 L N -0.364 120.905 121.223 0.076 0.000 2.370 334 L HA 0.428 4.764 4.340 -0.007 0.000 0.266 334 L C 1.307 178.220 176.870 0.072 0.000 1.002 334 L CA -0.533 54.337 54.840 0.049 0.000 0.818 334 L CB 2.145 44.211 42.059 0.010 0.000 1.325 334 L HN 0.283 nan 8.230 nan 0.000 0.418 335 T N 1.303 115.903 114.554 0.075 0.000 2.635 335 T HA -0.099 4.246 4.350 -0.007 0.000 0.267 335 T C -1.100 173.631 174.700 0.052 0.000 1.040 335 T CA 1.895 64.039 62.100 0.073 0.000 1.156 335 T CB -0.525 68.387 68.868 0.074 0.000 0.863 335 T HN 0.467 nan 8.240 nan 0.000 0.430 336 P HA 0.085 nan 4.420 nan 0.000 0.229 336 P C 1.329 178.638 177.300 0.014 0.000 1.160 336 P CA 0.379 63.492 63.100 0.022 0.000 0.777 336 P CB -0.043 31.666 31.700 0.014 0.000 0.814 337 V N -0.040 119.887 119.914 0.021 0.000 2.488 337 V HA -0.133 3.983 4.120 -0.007 0.000 0.246 337 V C 2.406 178.524 176.094 0.039 0.000 1.046 337 V CA 1.957 64.264 62.300 0.012 0.000 1.053 337 V CB -1.566 30.280 31.823 0.038 0.000 0.679 337 V HN 0.080 nan 8.190 nan 0.000 0.458 338 A N 0.127 122.988 122.820 0.067 0.000 1.933 338 A HA -0.156 4.160 4.320 -0.007 0.000 0.218 338 A C 2.186 179.810 177.584 0.067 0.000 1.175 338 A CA 1.756 53.843 52.037 0.084 0.000 0.628 338 A CB -0.486 18.572 19.000 0.097 0.000 0.814 338 A HN 0.490 nan 8.150 nan 0.000 0.444 339 I N -0.300 120.300 120.570 0.051 0.000 2.163 339 I HA -0.262 3.904 4.170 -0.007 0.000 0.240 339 I C 2.567 178.704 176.117 0.034 0.000 1.081 339 I CA 1.483 62.808 61.300 0.042 0.000 1.353 339 I CB -0.543 37.473 38.000 0.026 0.000 1.054 339 I HN 0.472 nan 8.210 nan 0.000 0.407 340 N N 1.200 119.907 118.700 0.012 0.000 2.061 340 N HA -0.244 4.492 4.740 -0.007 0.000 0.193 340 N C 1.723 177.232 175.510 -0.002 0.000 1.030 340 N CA 1.842 54.887 53.050 -0.009 0.000 0.856 340 N CB -0.019 38.438 38.487 -0.049 0.000 1.023 340 N HN 0.433 nan 8.380 nan 0.000 0.424 341 E N -0.438 119.767 120.200 0.008 0.000 2.085 341 E HA -0.138 4.208 4.350 -0.007 0.000 0.194 341 E C 2.031 178.666 176.600 0.059 0.000 0.994 341 E CA 1.129 57.552 56.400 0.038 0.000 0.801 341 E CB -0.355 29.395 29.700 0.082 0.000 0.743 341 E HN 0.472 nan 8.360 nan 0.000 0.453 342 G N 1.259 110.101 108.800 0.071 0.000 2.421 342 G HA2 -0.242 3.714 3.960 -0.007 0.000 0.216 342 G HA3 -0.242 3.714 3.960 -0.007 0.000 0.216 342 G C 1.726 176.681 174.900 0.091 0.000 1.171 342 G CA 0.880 46.032 45.100 0.088 0.000 0.775 342 G HN 0.351 nan 8.290 nan 0.000 0.543 343 A N 0.988 123.859 122.820 0.085 0.000 1.933 343 A HA 0.295 4.610 4.320 -0.007 0.000 0.218 343 A C 2.756 180.394 177.584 0.090 0.000 1.175 343 A CA 2.218 54.315 52.037 0.101 0.000 0.628 343 A CB -0.623 18.427 19.000 0.083 0.000 0.814 343 A HN 0.744 nan 8.150 nan 0.000 0.444 344 A N -0.548 122.306 122.820 0.058 0.000 1.897 344 A HA 0.085 4.401 4.320 -0.007 0.000 0.215 344 A C 2.103 179.714 177.584 0.044 0.000 1.181 344 A CA 1.490 53.556 52.037 0.049 0.000 0.620 344 A CB -0.583 18.430 19.000 0.021 0.000 0.821 344 A HN 0.673 nan 8.150 nan 0.000 0.443 345 L N 0.074 121.313 121.223 0.027 0.000 1.989 345 L HA -0.132 4.204 4.340 -0.007 0.000 0.211 345 L C 2.350 179.156 176.870 -0.106 0.000 1.071 345 L CA 2.144 56.954 54.840 -0.050 0.000 0.749 345 L CB -0.588 41.440 42.059 -0.052 0.000 0.890 345 L HN 0.141 nan 8.230 nan 0.000 0.431 346 V N -0.018 119.909 119.914 0.022 0.000 2.343 346 V HA -0.282 3.834 4.120 -0.007 0.000 0.247 346 V C 2.295 178.410 176.094 0.034 0.000 1.051 346 V CA 1.909 64.290 62.300 0.135 0.000 1.036 346 V CB -0.868 31.125 31.823 0.284 0.000 0.654 346 V HN 0.474 nan 8.190 nan 0.000 0.451 347 D N -0.102 120.336 120.400 0.063 0.000 2.158 347 D HA -0.150 4.486 4.640 -0.007 0.000 0.197 347 D C 2.275 178.493 176.300 -0.137 0.000 0.995 347 D CA 1.939 55.933 54.000 -0.010 0.000 0.846 347 D CB -0.293 40.555 40.800 0.080 0.000 0.941 347 D HN 0.409 nan 8.370 nan 0.000 0.456 348 T N -0.238 114.243 114.554 -0.122 0.000 2.851 348 T HA -0.020 4.326 4.350 -0.007 0.000 0.262 348 T C 2.168 176.678 174.700 -0.317 0.000 1.043 348 T CA 0.549 62.552 62.100 -0.161 0.000 1.140 348 T CB 0.014 68.843 68.868 -0.065 0.000 0.872 348 T HN -0.029 nan 8.240 nan 0.000 0.446 349 V N 0.054 119.681 119.914 -0.479 0.000 2.535 349 V HA 0.086 4.202 4.120 -0.007 0.000 0.246 349 V C 1.646 177.184 176.094 -0.927 0.000 1.045 349 V CA 1.389 63.209 62.300 -0.799 0.000 1.058 349 V CB -0.435 30.635 31.823 -1.255 0.000 0.689 349 V HN 0.397 nan 8.190 nan 0.000 0.461 350 F N -0.120 119.587 119.950 -0.405 0.000 2.740 350 F HA 0.515 5.038 4.527 -0.007 0.000 0.304 350 F C 1.580 176.890 175.800 -0.817 0.000 1.098 350 F CA 0.053 57.773 58.000 -0.466 0.000 1.258 350 F CB -0.515 38.282 39.000 -0.338 0.000 1.061 350 F HN 0.127 nan 8.300 nan 0.000 0.598 351 G N -0.129 108.153 108.800 -0.863 0.000 2.531 351 G HA2 0.196 4.152 3.960 -0.007 0.000 0.281 351 G HA3 0.196 4.152 3.960 -0.007 0.000 0.281 351 G C 0.338 175.041 174.900 -0.329 0.000 1.382 351 G CA -0.432 44.140 45.100 -0.879 0.000 1.045 351 G HN 0.092 nan 8.290 nan 0.000 0.533 352 N N -0.410 118.195 118.700 -0.157 0.000 2.235 352 N HA 0.115 4.851 4.740 -0.007 0.000 0.231 352 N C -0.144 175.335 175.510 -0.052 0.000 1.177 352 N CA -0.034 52.963 53.050 -0.089 0.000 0.874 352 N CB 1.349 39.813 38.487 -0.038 0.000 1.097 352 N HN 0.207 nan 8.380 nan 0.000 0.518 353 K N 1.971 122.343 120.400 -0.046 0.000 2.724 353 K HA 0.314 4.630 4.320 -0.007 0.000 0.198 353 K C -2.668 173.936 176.600 0.008 0.000 1.099 353 K CA -1.616 54.672 56.287 0.001 0.000 1.025 353 K CB 1.242 33.768 32.500 0.042 0.000 1.509 353 K HN -0.016 nan 8.250 nan 0.000 0.564 354 P HA 0.055 nan 4.420 nan 0.000 0.264 354 P C -0.583 176.821 177.300 0.174 0.000 1.183 354 P CA 0.216 63.338 63.100 0.037 0.000 0.763 354 P CB 0.592 32.260 31.700 -0.054 0.000 0.807 355 R N 1.700 122.375 120.500 0.291 0.000 2.604 355 R HA 0.355 4.691 4.340 -0.007 0.000 0.261 355 R C -1.138 175.227 176.300 0.108 0.000 1.080 355 R CA -0.839 55.376 56.100 0.191 0.000 0.917 355 R CB 1.611 31.964 30.300 0.089 0.000 1.252 355 R HN 0.503 nan 8.270 nan 0.000 0.456 356 K N 1.414 121.746 120.400 -0.113 0.000 2.318 356 K HA 0.428 4.743 4.320 -0.007 0.000 0.249 356 K C -0.947 175.547 176.600 -0.177 0.000 0.942 356 K CA -0.816 55.292 56.287 -0.299 0.000 0.808 356 K CB 2.111 34.151 32.500 -0.766 0.000 1.189 356 K HN 0.331 nan 8.250 nan 0.000 0.428 357 T N 1.985 116.437 114.554 -0.171 0.000 2.867 357 T HA -0.049 4.297 4.350 -0.007 0.000 0.297 357 T C -0.406 174.131 174.700 -0.272 0.000 0.989 357 T CA 0.310 62.260 62.100 -0.250 0.000 1.159 357 T CB 0.250 68.903 68.868 -0.358 0.000 0.928 357 T HN 0.506 nan 8.240 nan 0.000 0.538 358 D N 1.645 121.914 120.400 -0.219 0.000 2.352 358 D HA 0.022 4.658 4.640 -0.007 0.000 0.245 358 D C 0.887 177.072 176.300 -0.193 0.000 1.224 358 D CA -0.228 53.692 54.000 -0.134 0.000 0.879 358 D CB 0.356 41.111 40.800 -0.075 0.000 1.057 358 D HN 0.568 nan 8.370 nan 0.000 0.491 359 H N 2.136 121.188 119.070 -0.029 0.000 2.533 359 H HA 0.069 4.621 4.556 -0.007 0.000 0.271 359 H C 0.475 175.793 175.328 -0.017 0.000 1.000 359 H CA 0.300 56.336 56.048 -0.021 0.000 1.149 359 H CB 0.334 30.084 29.762 -0.020 0.000 1.375 359 H HN 0.374 nan 8.280 nan 0.000 0.582 360 T N -1.946 112.647 114.554 0.066 0.000 2.929 360 T HA 0.375 4.721 4.350 -0.007 0.000 0.284 360 T C 0.576 175.285 174.700 0.014 0.000 1.014 360 T CA -0.884 61.242 62.100 0.043 0.000 1.051 360 T CB 2.110 71.004 68.868 0.044 0.000 1.028 360 T HN 0.285 nan 8.240 nan 0.000 0.485 361 R N -0.604 119.901 120.500 0.008 0.000 3.651 361 R HA -0.100 4.235 4.340 -0.007 0.000 0.292 361 R C -0.497 175.794 176.300 -0.015 0.000 1.161 361 R CA 0.372 56.468 56.100 -0.006 0.000 0.787 361 R CB -2.537 27.762 30.300 -0.001 0.000 1.249 361 R HN 0.581 nan 8.270 nan 0.000 0.476 362 V N 1.289 121.193 119.914 -0.016 0.000 2.455 362 V HA 0.401 4.517 4.120 -0.007 0.000 0.273 362 V C 1.193 177.270 176.094 -0.027 0.000 1.045 362 V CA 0.178 62.465 62.300 -0.022 0.000 0.976 362 V CB 1.282 33.093 31.823 -0.019 0.000 0.993 362 V HN 0.376 nan 8.190 nan 0.000 0.475 363 A N 5.189 127.996 122.820 -0.022 0.000 2.425 363 A HA 0.697 5.012 4.320 -0.007 0.000 0.249 363 A C 0.514 178.086 177.584 -0.020 0.000 1.084 363 A CA 0.277 52.301 52.037 -0.022 0.000 0.781 363 A CB 0.387 19.380 19.000 -0.012 0.000 1.019 363 A HN 1.173 nan 8.150 nan 0.000 0.490 364 S N 0.059 115.746 115.700 -0.020 0.000 2.671 364 S HA 0.894 5.360 4.470 -0.007 0.000 0.277 364 S C -0.582 174.007 174.600 -0.018 0.000 1.165 364 S CA -0.163 58.024 58.200 -0.021 0.000 0.822 364 S CB 1.439 64.611 63.200 -0.045 0.000 1.150 364 S HN 2.257 nan 8.310 nan 0.000 0.479 365 A N 0.151 122.937 122.820 -0.057 0.000 2.498 365 A HA 0.837 5.153 4.320 -0.007 0.000 0.298 365 A C -1.412 176.038 177.584 -0.223 0.000 1.075 365 A CA -0.820 51.097 52.037 -0.200 0.000 0.714 365 A CB 1.767 20.547 19.000 -0.366 0.000 1.299 365 A HN 1.243 nan 8.150 nan 0.000 0.407 366 V N 1.186 120.893 119.914 -0.346 0.000 2.483 366 V HA 0.348 4.463 4.120 -0.007 0.000 0.297 366 V C -0.990 174.874 176.094 -0.383 0.000 1.027 366 V CA -0.106 62.046 62.300 -0.247 0.000 0.855 366 V CB 1.219 32.869 31.823 -0.289 0.000 0.995 366 V HN 0.769 nan 8.190 nan 0.000 0.424 367 F N 3.137 123.092 119.950 0.008 0.000 2.833 367 F HA 0.196 4.719 4.527 -0.006 0.000 0.327 367 F C 1.573 177.346 175.800 -0.045 0.000 1.184 367 F CA -0.239 57.749 58.000 -0.020 0.000 1.328 367 F CB -0.210 38.781 39.000 -0.015 0.000 1.440 367 F HN 0.571 nan 8.300 nan 0.000 0.569 368 S N -0.078 115.613 115.700 -0.015 0.000 2.606 368 S HA 0.460 4.926 4.470 -0.007 0.000 0.257 368 S C -0.068 174.526 174.600 -0.010 0.000 1.327 368 S CA -0.640 57.545 58.200 -0.026 0.000 0.984 368 S CB 1.114 64.265 63.200 -0.081 0.000 0.941 368 S HN 0.266 nan 8.310 nan 0.000 0.576 369 I N 1.824 122.386 120.570 -0.012 0.000 2.390 369 I HA 0.362 4.528 4.170 -0.007 0.000 0.283 369 I C -2.526 173.589 176.117 -0.004 0.000 1.016 369 I CA -2.137 59.157 61.300 -0.011 0.000 1.151 369 I CB 1.253 39.244 38.000 -0.016 0.000 1.293 369 I HN 0.435 nan 8.210 nan 0.000 0.458 370 P HA 0.424 nan 4.420 nan 0.000 0.278 370 P C -2.627 174.628 177.300 -0.076 0.000 1.266 370 P CA -1.649 61.427 63.100 -0.040 0.000 0.807 370 P CB 0.226 31.899 31.700 -0.045 0.000 1.094 371 P HA 0.372 nan 4.420 nan 0.000 0.280 371 P C -0.689 176.480 177.300 -0.219 0.000 1.272 371 P CA -0.273 62.712 63.100 -0.191 0.000 0.819 371 P CB 1.067 32.609 31.700 -0.264 0.000 1.122 372 I N -0.299 120.108 120.570 -0.271 0.000 2.441 372 I HA 0.544 4.710 4.170 -0.007 0.000 0.295 372 I C 0.610 176.611 176.117 -0.193 0.000 0.994 372 I CA -0.563 60.608 61.300 -0.215 0.000 1.144 372 I CB 2.019 39.881 38.000 -0.230 0.000 1.314 372 I HN 0.361 nan 8.210 nan 0.000 0.445 373 G N 2.623 111.355 108.800 -0.114 0.000 2.609 373 G HA2 0.593 4.549 3.960 -0.007 0.000 0.308 373 G HA3 0.593 4.549 3.960 -0.007 0.000 0.308 373 G C -1.088 173.809 174.900 -0.005 0.000 1.369 373 G CA -0.311 44.746 45.100 -0.072 0.000 0.958 373 G HN 0.484 nan 8.290 nan 0.000 0.499 374 T N -0.423 114.146 114.554 0.026 0.000 2.900 374 T HA 0.583 4.929 4.350 -0.007 0.000 0.303 374 T C -1.477 173.200 174.700 -0.038 0.000 1.142 374 T CA -0.519 61.604 62.100 0.038 0.000 1.007 374 T CB 1.670 70.667 68.868 0.216 0.000 1.156 374 T HN 1.089 nan 8.240 nan 0.000 0.490 375 C N 3.243 122.469 119.300 -0.124 0.000 2.832 375 C HA 0.822 5.277 4.460 -0.007 0.000 0.383 375 C C 0.575 175.481 174.990 -0.139 0.000 1.046 375 C CA 1.078 60.036 59.018 -0.101 0.000 1.242 375 C CB -0.168 27.525 27.740 -0.080 0.000 1.693 375 C HN 1.697 nan 8.230 nan 0.000 0.497 376 G N 4.619 113.384 108.800 -0.058 0.000 2.512 376 G HA2 -0.042 3.914 3.960 -0.007 0.000 0.210 376 G HA3 -0.042 3.914 3.960 -0.007 0.000 0.210 376 G C -1.051 173.875 174.900 0.043 0.000 1.295 376 G CA -0.366 44.718 45.100 -0.026 0.000 0.934 376 G HN 1.134 nan 8.290 nan 0.000 0.554 377 L N 1.374 122.635 121.223 0.064 0.000 2.349 377 L HA 0.513 4.849 4.340 -0.007 0.000 0.275 377 L C 1.519 178.521 176.870 0.221 0.000 1.115 377 L CA -0.693 54.210 54.840 0.105 0.000 0.820 377 L CB 0.892 43.002 42.059 0.086 0.000 1.135 377 L HN 0.706 nan 8.230 nan 0.000 0.445 378 I N -0.346 120.268 120.570 0.073 0.000 2.696 378 I HA 0.055 4.221 4.170 -0.007 0.000 0.284 378 I C 1.400 177.481 176.117 -0.060 0.000 1.129 378 I CA -0.478 60.761 61.300 -0.102 0.000 1.410 378 I CB 0.785 38.649 38.000 -0.227 0.000 1.399 378 I HN 0.860 nan 8.210 nan 0.000 0.579 379 E N 4.418 124.565 120.200 -0.089 0.000 2.085 379 E HA -0.285 4.061 4.350 -0.007 0.000 0.194 379 E C 1.343 177.721 176.600 -0.371 0.000 0.994 379 E CA 1.707 58.005 56.400 -0.170 0.000 0.801 379 E CB -0.411 29.250 29.700 -0.065 0.000 0.743 379 E HN 0.870 nan 8.360 nan 0.000 0.453 380 E N 1.642 121.669 120.200 -0.288 0.000 2.110 380 E HA -0.144 4.202 4.350 -0.007 0.000 0.193 380 E C 2.362 178.868 176.600 -0.157 0.000 0.988 380 E CA 1.284 57.526 56.400 -0.264 0.000 0.804 380 E CB -0.586 29.052 29.700 -0.104 0.000 0.745 380 E HN 0.281 nan 8.360 nan 0.000 0.458 381 V N 2.350 122.208 119.914 -0.094 0.000 2.270 381 V HA -0.231 3.885 4.120 -0.007 0.000 0.245 381 V C 2.787 178.885 176.094 0.008 0.000 1.043 381 V CA 1.992 64.271 62.300 -0.035 0.000 1.014 381 V CB -1.008 30.807 31.823 -0.013 0.000 0.645 381 V HN 0.437 nan 8.190 nan 0.000 0.447 382 A N 0.182 123.025 122.820 0.039 0.000 1.903 382 A HA -0.284 4.032 4.320 -0.007 0.000 0.219 382 A C 2.397 180.095 177.584 0.189 0.000 1.191 382 A CA 2.626 54.773 52.037 0.184 0.000 0.638 382 A CB -0.987 18.074 19.000 0.103 0.000 0.823 382 A HN 0.659 nan 8.150 nan 0.000 0.451 383 A N -0.818 121.982 122.820 -0.034 0.000 2.024 383 A HA -0.165 4.151 4.320 -0.007 0.000 0.220 383 A C 2.065 179.676 177.584 0.045 0.000 1.164 383 A CA 1.896 53.921 52.037 -0.019 0.000 0.643 383 A CB -0.386 18.440 19.000 -0.291 0.000 0.806 383 A HN 0.587 nan 8.150 nan 0.000 0.451 384 K N -0.902 119.502 120.400 0.005 0.000 2.296 384 K HA -0.040 4.276 4.320 -0.007 0.000 0.200 384 K C 1.536 178.103 176.600 -0.056 0.000 1.048 384 K CA 1.314 57.595 56.287 -0.011 0.000 0.966 384 K CB 0.033 32.521 32.500 -0.021 0.000 0.754 384 K HN 0.583 nan 8.250 nan 0.000 0.466 385 E N -1.173 118.971 120.200 -0.093 0.000 2.389 385 E HA 0.116 4.462 4.350 -0.007 0.000 0.199 385 E C -0.572 175.628 176.600 -0.667 0.000 0.978 385 E CA 0.126 56.291 56.400 -0.391 0.000 0.912 385 E CB 0.496 29.897 29.700 -0.498 0.000 0.907 385 E HN 0.003 nan 8.360 nan 0.000 0.494 386 F N -0.241 119.729 119.950 0.033 0.000 2.563 386 F HA 0.256 4.779 4.527 -0.007 0.000 0.316 386 F C 1.242 177.085 175.800 0.071 0.000 1.076 386 F CA -0.910 57.122 58.000 0.053 0.000 0.921 386 F CB 1.615 40.653 39.000 0.063 0.000 1.209 386 F HN -0.207 nan 8.300 nan 0.000 0.462 387 E N 1.322 121.661 120.200 0.231 0.000 2.107 387 E HA -0.039 4.307 4.350 -0.007 0.000 0.191 387 E C -0.276 176.445 176.600 0.202 0.000 0.982 387 E CA 1.110 57.610 56.400 0.167 0.000 0.809 387 E CB 0.314 30.085 29.700 0.118 0.000 0.756 387 E HN 0.504 nan 8.360 nan 0.000 0.459 388 K N 0.862 121.409 120.400 0.245 0.000 2.483 388 K HA 0.360 4.676 4.320 -0.007 0.000 0.256 388 K C -1.568 175.214 176.600 0.304 0.000 0.961 388 K CA -0.506 55.940 56.287 0.264 0.000 0.873 388 K CB 2.635 35.295 32.500 0.267 0.000 1.107 388 K HN -0.127 nan 8.250 nan 0.000 0.432 389 V N 2.269 122.369 119.914 0.309 0.000 2.435 389 V HA 0.664 4.779 4.120 -0.007 0.000 0.290 389 V C -0.307 175.911 176.094 0.207 0.000 1.030 389 V CA -0.858 61.592 62.300 0.250 0.000 0.881 389 V CB 1.601 33.562 31.823 0.230 0.000 0.983 389 V HN 0.862 nan 8.190 nan 0.000 0.445 390 A N 4.519 127.385 122.820 0.076 0.000 2.324 390 A HA 0.851 5.166 4.320 -0.007 0.000 0.330 390 A C -0.774 176.616 177.584 -0.323 0.000 1.165 390 A CA -0.535 51.328 52.037 -0.289 0.000 0.813 390 A CB 1.471 20.237 19.000 -0.390 0.000 1.197 390 A HN 0.663 nan 8.150 nan 0.000 0.484 391 V N 2.602 122.104 119.914 -0.686 0.000 2.384 391 V HA 0.343 4.459 4.120 -0.007 0.000 0.287 391 V C -1.252 174.386 176.094 -0.761 0.000 1.020 391 V CA -0.298 61.611 62.300 -0.651 0.000 0.850 391 V CB 0.601 31.882 31.823 -0.905 0.000 0.987 391 V HN 0.759 nan 8.190 nan 0.000 0.436 392 Y N 4.979 125.091 120.300 -0.314 0.000 2.331 392 Y HA 0.728 5.274 4.550 -0.007 0.000 0.338 392 Y C 0.152 175.975 175.900 -0.128 0.000 0.992 392 Y CA -0.520 57.457 58.100 -0.205 0.000 1.121 392 Y CB 1.847 40.226 38.460 -0.136 0.000 1.184 392 Y HN 0.621 nan 8.280 nan 0.000 0.469 393 M N 3.061 122.687 119.600 0.043 0.000 2.386 393 M HA 0.585 5.060 4.480 -0.007 0.000 0.293 393 M C -1.576 174.802 176.300 0.130 0.000 1.120 393 M CA -0.332 55.014 55.300 0.077 0.000 0.909 393 M CB 1.830 34.474 32.600 0.073 0.000 1.661 393 M HN 0.548 nan 8.290 nan 0.000 0.452 394 S N 2.480 118.283 115.700 0.171 0.000 2.532 394 S HA 0.795 5.261 4.470 -0.007 0.000 0.299 394 S C -1.517 173.242 174.600 0.264 0.000 1.105 394 S CA -0.415 57.939 58.200 0.256 0.000 1.018 394 S CB 1.804 65.206 63.200 0.336 0.000 1.021 394 S HN 0.778 nan 8.310 nan 0.000 0.483 395 S N 3.267 119.153 115.700 0.311 0.000 2.540 395 S HA 0.936 5.402 4.470 -0.007 0.000 0.275 395 S C -1.704 173.108 174.600 0.354 0.000 1.123 395 S CA -0.628 57.686 58.200 0.191 0.000 0.907 395 S CB 0.719 63.986 63.200 0.111 0.000 1.081 395 S HN 1.064 nan 8.310 nan 0.000 0.476 396 F N -0.817 119.215 119.950 0.137 0.000 2.780 396 F HA 0.325 4.848 4.527 -0.007 0.000 0.320 396 F C -0.796 175.082 175.800 0.129 0.000 1.118 396 F CA -1.000 57.068 58.000 0.114 0.000 0.964 396 F CB 0.098 39.158 39.000 0.102 0.000 1.249 396 F HN 0.313 nan 8.300 nan 0.000 0.455 397 T N 4.181 118.861 114.554 0.210 0.000 2.784 397 T HA 0.324 4.670 4.350 -0.007 0.000 0.291 397 T C -2.398 172.527 174.700 0.375 0.000 0.942 397 T CA -0.401 61.803 62.100 0.173 0.000 1.161 397 T CB 0.110 69.063 68.868 0.142 0.000 0.885 397 T HN 0.355 nan 8.240 nan 0.000 0.534 398 P HA 0.067 nan 4.420 nan 0.000 0.269 398 P C 1.086 178.533 177.300 0.245 0.000 1.215 398 P CA -0.604 62.741 63.100 0.408 0.000 0.780 398 P CB 0.494 32.337 31.700 0.238 0.000 0.898 399 L N 3.600 124.929 121.223 0.177 0.000 1.978 399 L HA -0.232 4.104 4.340 -0.007 0.000 0.218 399 L C 2.268 179.186 176.870 0.080 0.000 1.075 399 L CA 2.362 57.263 54.840 0.101 0.000 0.767 399 L CB -1.544 40.553 42.059 0.063 0.000 0.890 399 L HN 0.507 nan 8.230 nan 0.000 0.434 400 M N -2.140 117.491 119.600 0.052 0.000 2.192 400 M HA -0.256 4.220 4.480 -0.007 0.000 0.259 400 M C 1.825 178.137 176.300 0.020 0.000 1.071 400 M CA 2.132 57.475 55.300 0.072 0.000 1.082 400 M CB -0.973 31.614 32.600 -0.022 0.000 1.373 400 M HN 0.261 nan 8.290 nan 0.000 0.408 401 H N 0.479 119.623 119.070 0.123 0.000 2.544 401 H HA 0.158 4.710 4.556 -0.007 0.000 0.269 401 H C 1.469 176.815 175.328 0.029 0.000 0.970 401 H CA 0.832 56.916 56.048 0.061 0.000 1.219 401 H CB -0.296 29.459 29.762 -0.012 0.000 1.421 401 H HN 0.560 nan 8.280 nan 0.000 0.555 402 N N 0.793 119.573 118.700 0.133 0.000 2.142 402 N HA -0.080 4.655 4.740 -0.007 0.000 0.186 402 N C 2.046 177.564 175.510 0.014 0.000 1.023 402 N CA 0.656 53.748 53.050 0.069 0.000 0.852 402 N CB -0.028 38.490 38.487 0.053 0.000 0.998 402 N HN 0.358 nan 8.380 nan 0.000 0.424 403 I N 0.777 121.325 120.570 -0.037 0.000 2.406 403 I HA -0.176 3.990 4.170 -0.007 0.000 0.249 403 I C 2.345 178.332 176.117 -0.217 0.000 1.122 403 I CA 0.748 61.921 61.300 -0.212 0.000 1.431 403 I CB -0.183 37.562 38.000 -0.425 0.000 1.087 403 I HN 0.144 nan 8.210 nan 0.000 0.424 404 S N 0.316 116.031 115.700 0.025 0.000 2.402 404 S HA -0.007 4.459 4.470 -0.007 0.000 0.229 404 S C 1.787 176.481 174.600 0.156 0.000 1.021 404 S CA 1.071 59.407 58.200 0.227 0.000 0.974 404 S CB 0.090 63.565 63.200 0.459 0.000 0.800 404 S HN 0.589 nan 8.310 nan 0.000 0.484 405 G N -0.170 108.701 108.800 0.119 0.000 2.192 405 G HA2 -0.172 3.784 3.960 -0.007 0.000 0.193 405 G HA3 -0.172 3.784 3.960 -0.007 0.000 0.193 405 G C 0.238 175.192 174.900 0.090 0.000 0.999 405 G CA 0.051 45.205 45.100 0.090 0.000 0.659 405 G HN 0.649 nan 8.290 nan 0.000 0.503 406 S N 1.341 117.064 115.700 0.038 0.000 3.681 406 S HA 0.309 4.775 4.470 -0.007 0.000 0.203 406 S C 1.408 175.754 174.600 -0.424 0.000 1.408 406 S CA -0.295 57.758 58.200 -0.245 0.000 0.942 406 S CB 0.683 63.578 63.200 -0.508 0.000 1.437 406 S HN 0.488 nan 8.310 nan 0.000 0.482 407 K N 0.702 121.039 120.400 -0.105 0.000 2.365 407 K HA -0.094 4.221 4.320 -0.007 0.000 0.199 407 K C 1.349 177.921 176.600 -0.047 0.000 1.045 407 K CA 0.880 57.146 56.287 -0.035 0.000 0.962 407 K CB -0.262 32.272 32.500 0.057 0.000 0.759 407 K HN 0.784 nan 8.250 nan 0.000 0.469 408 Y N 0.905 121.196 120.300 -0.016 0.000 2.569 408 Y HA -0.004 4.542 4.550 -0.007 0.000 0.293 408 Y C 0.497 176.361 175.900 -0.060 0.000 1.144 408 Y CA 0.265 58.346 58.100 -0.032 0.000 1.321 408 Y CB -0.547 37.889 38.460 -0.040 0.000 0.982 408 Y HN -0.234 nan 8.280 nan 0.000 0.558 409 K N 2.733 122.804 120.400 -0.549 0.000 2.480 409 K HA 0.065 4.381 4.320 -0.007 0.000 0.241 409 K C -0.352 176.134 176.600 -0.189 0.000 1.261 409 K CA -0.167 55.831 56.287 -0.482 0.000 1.193 409 K CB 0.036 31.999 32.500 -0.896 0.000 1.598 409 K HN 0.126 nan 8.250 nan 0.000 0.278 410 K N 1.553 121.894 120.400 -0.099 0.000 2.379 410 K HA 0.026 4.342 4.320 -0.007 0.000 0.284 410 K C -0.043 176.480 176.600 -0.129 0.000 1.044 410 K CA -0.137 56.097 56.287 -0.087 0.000 0.974 410 K CB 0.214 32.684 32.500 -0.049 0.000 0.962 410 K HN 0.192 nan 8.250 nan 0.000 0.474 411 F N 3.141 122.870 119.950 -0.368 0.000 2.467 411 F HA 0.076 4.598 4.527 -0.007 0.000 0.362 411 F C -0.136 175.455 175.800 -0.349 0.000 1.090 411 F CA -0.348 57.415 58.000 -0.395 0.000 1.202 411 F CB 0.658 39.298 39.000 -0.599 0.000 1.113 411 F HN 0.119 nan 8.300 nan 0.000 0.541 412 V N 6.002 125.551 119.914 -0.608 0.000 2.417 412 V HA 0.718 4.834 4.120 -0.007 0.000 0.291 412 V C -0.270 175.593 176.094 -0.385 0.000 1.024 412 V CA -0.761 61.347 62.300 -0.318 0.000 0.861 412 V CB 1.153 32.854 31.823 -0.203 0.000 0.985 412 V HN 0.929 nan 8.190 nan 0.000 0.436 413 A N 5.403 128.199 122.820 -0.040 0.000 2.319 413 A HA 0.834 5.150 4.320 -0.007 0.000 0.310 413 A C -0.476 177.147 177.584 0.065 0.000 1.152 413 A CA -0.741 51.325 52.037 0.048 0.000 0.783 413 A CB 0.948 20.116 19.000 0.281 0.000 1.184 413 A HN 0.796 nan 8.150 nan 0.000 0.474 414 K N 2.426 122.850 120.400 0.041 0.000 2.397 414 K HA 0.635 4.951 4.320 -0.007 0.000 0.253 414 K C -1.356 175.247 176.600 0.005 0.000 0.932 414 K CA -0.271 56.053 56.287 0.062 0.000 0.795 414 K CB 2.433 35.001 32.500 0.113 0.000 1.159 414 K HN 0.652 nan 8.250 nan 0.000 0.424 415 I N 2.755 123.318 120.570 -0.012 0.000 2.404 415 I HA 0.299 4.465 4.170 -0.007 0.000 0.293 415 I C -0.516 175.616 176.117 0.025 0.000 0.992 415 I CA -1.269 59.972 61.300 -0.098 0.000 1.149 415 I CB 1.840 39.688 38.000 -0.253 0.000 1.315 415 I HN 0.186 nan 8.210 nan 0.000 0.446 416 V N 4.779 124.688 119.914 -0.009 0.000 2.398 416 V HA 0.476 4.592 4.120 -0.007 0.000 0.286 416 V C 0.254 176.343 176.094 -0.007 0.000 1.026 416 V CA -0.412 61.903 62.300 0.025 0.000 0.868 416 V CB 1.672 33.530 31.823 0.058 0.000 0.982 416 V HN 0.887 nan 8.190 nan 0.000 0.443 417 T N 0.668 115.247 114.554 0.042 0.000 2.924 417 T HA 0.457 4.803 4.350 -0.007 0.000 0.291 417 T C -0.339 174.340 174.700 -0.035 0.000 1.045 417 T CA -0.864 61.249 62.100 0.021 0.000 1.015 417 T CB 1.708 70.675 68.868 0.166 0.000 1.103 417 T HN 0.466 nan 8.240 nan 0.000 0.496 418 N N 0.317 118.924 118.700 -0.155 0.000 2.402 418 N HA 0.095 4.831 4.740 -0.007 0.000 0.252 418 N C 0.610 176.155 175.510 0.059 0.000 1.118 418 N CA -0.125 52.831 53.050 -0.158 0.000 0.945 418 N CB 0.408 38.660 38.487 -0.392 0.000 1.147 418 N HN 0.847 nan 8.380 nan 0.000 0.495 419 H N 2.078 121.189 119.070 0.068 0.000 2.518 419 H HA 0.052 4.603 4.556 -0.007 0.000 0.289 419 H C 1.183 176.569 175.328 0.097 0.000 1.051 419 H CA 1.533 57.656 56.048 0.125 0.000 1.280 419 H CB 0.484 30.370 29.762 0.206 0.000 1.380 419 H HN 0.527 nan 8.280 nan 0.000 0.566 420 S N -0.360 115.371 115.700 0.052 0.000 2.428 420 S HA -0.091 4.375 4.470 -0.007 0.000 0.230 420 S C 0.992 175.572 174.600 -0.034 0.000 1.014 420 S CA 1.232 59.435 58.200 0.004 0.000 0.957 420 S CB 0.104 63.351 63.200 0.078 0.000 0.784 420 S HN 0.801 nan 8.310 nan 0.000 0.499 421 D N -1.696 118.688 120.400 -0.027 0.000 2.539 421 D HA 0.254 4.890 4.640 -0.007 0.000 0.232 421 D C 1.034 177.317 176.300 -0.029 0.000 1.256 421 D CA 0.577 54.560 54.000 -0.028 0.000 0.810 421 D CB -0.366 40.434 40.800 -0.000 0.000 1.090 421 D HN 0.288 nan 8.370 nan 0.000 0.519 422 G N 0.506 109.289 108.800 -0.029 0.000 2.184 422 G HA2 -0.297 3.658 3.960 -0.007 0.000 0.264 422 G HA3 -0.297 3.658 3.960 -0.007 0.000 0.264 422 G C 0.471 175.375 174.900 0.007 0.000 0.975 422 G CA 0.482 45.588 45.100 0.009 0.000 0.642 422 G HN 0.439 nan 8.290 nan 0.000 0.536 423 T N 1.389 115.930 114.554 -0.023 0.000 2.871 423 T HA 0.354 4.700 4.350 -0.007 0.000 0.296 423 T C 0.885 175.552 174.700 -0.056 0.000 0.998 423 T CA 0.134 62.213 62.100 -0.036 0.000 1.162 423 T CB 1.808 70.639 68.868 -0.062 0.000 0.947 423 T HN 0.475 nan 8.240 nan 0.000 0.536 424 V N 6.120 126.024 119.914 -0.016 0.000 2.479 424 V HA 0.058 4.174 4.120 -0.007 0.000 0.281 424 V C 1.321 177.368 176.094 -0.079 0.000 1.031 424 V CA 0.266 62.540 62.300 -0.045 0.000 1.038 424 V CB 0.303 32.130 31.823 0.007 0.000 0.981 424 V HN 0.819 nan 8.190 nan 0.000 0.478 425 L N 4.225 125.377 121.223 -0.118 0.000 2.408 425 L HA 0.454 4.790 4.340 -0.007 0.000 0.215 425 L C 1.066 177.890 176.870 -0.077 0.000 1.081 425 L CA 0.773 55.540 54.840 -0.121 0.000 0.840 425 L CB 0.094 42.041 42.059 -0.186 0.000 1.002 425 L HN 0.780 nan 8.230 nan 0.000 0.468 426 G N -0.653 108.081 108.800 -0.111 0.000 2.732 426 G HA2 0.539 4.495 3.960 -0.007 0.000 0.296 426 G HA3 0.539 4.495 3.960 -0.007 0.000 0.296 426 G C -1.973 172.690 174.900 -0.395 0.000 1.448 426 G CA -0.291 44.690 45.100 -0.198 0.000 0.911 426 G HN -0.285 nan 8.290 nan 0.000 0.528 427 V N 2.519 122.025 119.914 -0.681 0.000 2.686 427 V HA 0.630 4.745 4.120 -0.007 0.000 0.306 427 V C -1.179 174.451 176.094 -0.774 0.000 1.065 427 V CA -0.897 61.058 62.300 -0.575 0.000 0.894 427 V CB 2.112 33.729 31.823 -0.345 0.000 1.004 427 V HN 0.827 nan 8.190 nan 0.000 0.424 428 H N 5.367 124.396 119.070 -0.067 0.000 2.840 428 H HA 0.620 5.172 4.556 -0.007 0.000 0.340 428 H C -1.232 174.036 175.328 -0.099 0.000 1.004 428 H CA -0.433 55.582 56.048 -0.055 0.000 1.288 428 H CB 2.144 31.888 29.762 -0.030 0.000 1.607 428 H HN 0.411 nan 8.280 nan 0.000 0.522 429 L N 3.699 124.897 121.223 -0.041 0.000 2.386 429 L HA 0.414 4.750 4.340 -0.007 0.000 0.271 429 L C -0.878 175.810 176.870 -0.302 0.000 0.993 429 L CA -1.009 53.694 54.840 -0.228 0.000 0.819 429 L CB 2.599 44.565 42.059 -0.155 0.000 1.294 429 L HN 0.228 nan 8.230 nan 0.000 0.414 430 L N 2.517 123.410 121.223 -0.550 0.000 2.406 430 L HA 0.988 5.323 4.340 -0.007 0.000 0.272 430 L C -0.312 176.164 176.870 -0.658 0.000 0.980 430 L CA 0.163 54.736 54.840 -0.445 0.000 0.831 430 L CB 1.689 43.565 42.059 -0.305 0.000 1.253 430 L HN 0.701 nan 8.230 nan 0.000 0.406 431 G N 2.760 111.366 108.800 -0.324 0.000 2.337 431 G HA2 0.114 4.069 3.960 -0.007 0.000 0.310 431 G HA3 0.114 4.069 3.960 -0.007 0.000 0.310 431 G C -1.748 173.238 174.900 0.144 0.000 1.534 431 G CA -1.043 44.043 45.100 -0.024 0.000 0.982 431 G HN 0.570 nan 8.290 nan 0.000 0.672 432 D N 0.178 120.695 120.400 0.195 0.000 2.752 432 D HA 0.355 4.991 4.640 -0.007 0.000 0.225 432 D C 1.608 178.015 176.300 0.178 0.000 1.104 432 D CA 2.450 56.548 54.000 0.164 0.000 0.832 432 D CB 0.592 41.501 40.800 0.182 0.000 1.161 432 D HN 1.947 nan 8.370 nan 0.000 0.505 433 G N 1.973 110.846 108.800 0.123 0.000 2.184 433 G HA2 -0.367 3.588 3.960 -0.007 0.000 0.264 433 G HA3 -0.367 3.588 3.960 -0.007 0.000 0.264 433 G C 1.292 176.261 174.900 0.115 0.000 0.975 433 G CA 0.946 46.113 45.100 0.111 0.000 0.642 433 G HN 0.758 nan 8.290 nan 0.000 0.536 434 A N 1.068 123.951 122.820 0.106 0.000 1.903 434 A HA 0.054 4.369 4.320 -0.007 0.000 0.219 434 A C 0.657 178.233 177.584 -0.013 0.000 1.191 434 A CA 2.619 54.681 52.037 0.042 0.000 0.638 434 A CB -1.138 17.813 19.000 -0.081 0.000 0.823 434 A HN 0.483 nan 8.150 nan 0.000 0.451 435 P HA -0.101 nan 4.420 nan 0.000 0.220 435 P C 1.193 178.510 177.300 0.029 0.000 1.148 435 P CA 1.071 64.125 63.100 -0.076 0.000 0.803 435 P CB 0.040 31.637 31.700 -0.170 0.000 0.782 436 E N -0.704 119.532 120.200 0.059 0.000 2.122 436 E HA 0.002 4.348 4.350 -0.007 0.000 0.190 436 E C 2.117 178.751 176.600 0.057 0.000 0.977 436 E CA 0.690 57.129 56.400 0.066 0.000 0.820 436 E CB -0.600 29.142 29.700 0.069 0.000 0.770 436 E HN 0.317 nan 8.360 nan 0.000 0.462 437 I N 0.744 121.354 120.570 0.067 0.000 2.226 437 I HA -0.236 3.929 4.170 -0.007 0.000 0.245 437 I C 2.382 178.539 176.117 0.068 0.000 1.100 437 I CA 0.643 61.991 61.300 0.080 0.000 1.374 437 I CB -0.153 37.922 38.000 0.126 0.000 1.057 437 I HN 0.026 nan 8.210 nan 0.000 0.413 438 I N 0.803 121.401 120.570 0.047 0.000 2.614 438 I HA -0.268 3.898 4.170 -0.007 0.000 0.258 438 I C 2.387 178.522 176.117 0.030 0.000 1.189 438 I CA 1.347 62.664 61.300 0.029 0.000 1.462 438 I CB -0.368 37.631 38.000 -0.002 0.000 1.092 438 I HN 0.224 nan 8.210 nan 0.000 0.442 439 Q N 1.096 120.916 119.800 0.033 0.000 1.993 439 Q HA -0.139 4.197 4.340 -0.007 0.000 0.202 439 Q C 2.222 178.237 176.000 0.026 0.000 0.984 439 Q CA 2.501 58.320 55.803 0.026 0.000 0.837 439 Q CB -0.603 28.152 28.738 0.028 0.000 0.902 439 Q HN 0.488 nan 8.270 nan 0.000 0.423 440 A N -0.406 122.432 122.820 0.030 0.000 2.070 440 A HA -0.069 4.247 4.320 -0.007 0.000 0.220 440 A C 2.217 179.825 177.584 0.040 0.000 1.159 440 A CA 1.319 53.369 52.037 0.022 0.000 0.656 440 A CB -0.599 18.408 19.000 0.012 0.000 0.800 440 A HN 0.297 nan 8.150 nan 0.000 0.453 441 V N -0.251 119.707 119.914 0.074 0.000 2.515 441 V HA -0.172 3.944 4.120 -0.007 0.000 0.250 441 V C 2.750 178.890 176.094 0.077 0.000 1.058 441 V CA 1.761 64.139 62.300 0.130 0.000 1.064 441 V CB -1.153 30.740 31.823 0.116 0.000 0.675 441 V HN 0.614 nan 8.190 nan 0.000 0.461 442 G N 0.059 108.880 108.800 0.034 0.000 2.418 442 G HA2 -0.205 3.751 3.960 -0.007 0.000 0.217 442 G HA3 -0.205 3.751 3.960 -0.007 0.000 0.217 442 G C 1.621 176.529 174.900 0.014 0.000 1.158 442 G CA 1.296 46.405 45.100 0.015 0.000 0.771 442 G HN 0.425 nan 8.290 nan 0.000 0.545 443 V N 0.524 120.444 119.914 0.011 0.000 2.407 443 V HA -0.206 3.910 4.120 -0.007 0.000 0.248 443 V C 2.997 179.088 176.094 -0.005 0.000 1.055 443 V CA 1.610 63.909 62.300 -0.002 0.000 1.049 443 V CB -0.885 30.932 31.823 -0.011 0.000 0.662 443 V HN 0.486 nan 8.190 nan 0.000 0.455 444 C N -0.288 119.016 119.300 0.006 0.000 2.429 444 C HA -0.107 4.349 4.460 -0.007 0.000 0.277 444 C C 2.626 177.638 174.990 0.037 0.000 1.262 444 C CA 0.676 59.690 59.018 -0.006 0.000 1.733 444 C CB -1.081 26.677 27.740 0.030 0.000 2.010 444 C HN 0.478 nan 8.230 nan 0.000 0.483 445 L N 0.498 121.756 121.223 0.059 0.000 2.093 445 L HA -0.051 4.285 4.340 -0.007 0.000 0.208 445 L C 2.660 179.541 176.870 0.018 0.000 1.085 445 L CA 1.640 56.505 54.840 0.041 0.000 0.755 445 L CB -0.699 41.374 42.059 0.024 0.000 0.904 445 L HN 0.262 nan 8.230 nan 0.000 0.435 446 R N -0.789 119.717 120.500 0.009 0.000 2.148 446 R HA -0.017 4.319 4.340 -0.007 0.000 0.227 446 R C 1.602 177.902 176.300 -0.001 0.000 1.103 446 R CA 0.749 56.850 56.100 0.002 0.000 0.983 446 R CB -0.221 30.077 30.300 -0.004 0.000 0.874 446 R HN 0.306 nan 8.270 nan 0.000 0.451 447 L N 1.156 122.376 121.223 -0.006 0.000 2.627 447 L HA 0.072 4.408 4.340 -0.007 0.000 0.232 447 L C -0.124 176.742 176.870 -0.007 0.000 1.150 447 L CA -0.059 54.774 54.840 -0.012 0.000 0.917 447 L CB -0.201 41.841 42.059 -0.029 0.000 1.104 447 L HN 0.179 nan 8.230 nan 0.000 0.445 448 N N 0.292 118.996 118.700 0.006 0.000 2.721 448 N HA -0.187 4.549 4.740 -0.007 0.000 0.249 448 N C 0.432 175.951 175.510 0.015 0.000 1.072 448 N CA 0.859 53.916 53.050 0.012 0.000 0.710 448 N CB -0.894 37.598 38.487 0.009 0.000 0.993 448 N HN 0.435 nan 8.380 nan 0.000 0.547 449 A N 0.239 123.074 122.820 0.024 0.000 2.555 449 A HA 0.205 4.521 4.320 -0.007 0.000 0.233 449 A C 0.768 178.403 177.584 0.084 0.000 1.060 449 A CA 0.553 52.607 52.037 0.028 0.000 0.759 449 A CB 0.498 19.504 19.000 0.010 0.000 0.995 449 A HN 0.308 nan 8.150 nan 0.000 0.506 450 K N 0.996 121.439 120.400 0.072 0.000 2.166 450 K HA 0.398 4.714 4.320 -0.007 0.000 0.245 450 K C 0.971 177.656 176.600 0.143 0.000 0.967 450 K CA -0.800 55.533 56.287 0.076 0.000 0.863 450 K CB 1.411 33.931 32.500 0.034 0.000 1.107 450 K HN 0.536 nan 8.250 nan 0.000 0.436 451 I N 1.751 122.360 120.570 0.066 0.000 2.248 451 I HA -0.332 3.834 4.170 -0.007 0.000 0.248 451 I C 1.888 178.056 176.117 0.085 0.000 1.107 451 I CA 1.986 63.283 61.300 -0.006 0.000 1.373 451 I CB -0.277 37.535 38.000 -0.314 0.000 1.055 451 I HN 0.764 nan 8.210 nan 0.000 0.418 452 S N -0.263 115.479 115.700 0.068 0.000 2.399 452 S HA -0.199 4.267 4.470 -0.007 0.000 0.231 452 S C 1.735 176.398 174.600 0.105 0.000 1.022 452 S CA 1.351 59.611 58.200 0.101 0.000 0.983 452 S CB -0.815 62.423 63.200 0.062 0.000 0.803 452 S HN 0.553 nan 8.310 nan 0.000 0.480 453 D N 0.948 121.381 120.400 0.055 0.000 2.123 453 D HA 0.014 4.650 4.640 -0.007 0.000 0.200 453 D C 1.582 177.820 176.300 -0.103 0.000 0.976 453 D CA 0.886 54.857 54.000 -0.047 0.000 0.831 453 D CB -0.445 40.277 40.800 -0.130 0.000 0.974 453 D HN 0.431 nan 8.370 nan 0.000 0.469 454 F N 0.556 120.494 119.950 -0.020 0.000 2.069 454 F HA -0.212 4.310 4.527 -0.007 0.000 0.298 454 F C 2.507 178.300 175.800 -0.011 0.000 1.113 454 F CA 1.132 59.117 58.000 -0.025 0.000 1.214 454 F CB -0.805 38.168 39.000 -0.045 0.000 0.978 454 F HN -0.031 nan 8.300 nan 0.000 0.474 455 Y N 1.058 121.420 120.300 0.103 0.000 2.181 455 Y HA -0.260 4.286 4.550 -0.007 0.000 0.288 455 Y C 2.271 178.179 175.900 0.014 0.000 1.146 455 Y CA 1.592 59.714 58.100 0.037 0.000 1.164 455 Y CB -0.441 38.021 38.460 0.004 0.000 0.982 455 Y HN -0.035 nan 8.280 nan 0.000 0.515 456 N N -0.351 118.363 118.700 0.022 0.000 2.289 456 N HA -0.090 4.646 4.740 -0.007 0.000 0.184 456 N C 0.285 175.718 175.510 -0.128 0.000 1.016 456 N CA 1.200 54.212 53.050 -0.063 0.000 0.872 456 N CB -0.581 37.908 38.487 0.002 0.000 0.973 456 N HN 0.180 nan 8.380 nan 0.000 0.433 457 T N 1.754 116.233 114.554 -0.124 0.000 2.916 457 T HA 0.194 4.540 4.350 -0.007 0.000 0.303 457 T C 0.865 175.485 174.700 -0.132 0.000 1.025 457 T CA -0.218 61.809 62.100 -0.122 0.000 1.142 457 T CB 0.861 69.650 68.868 -0.132 0.000 0.947 457 T HN -0.002 nan 8.240 nan 0.000 0.544 458 I N 2.679 123.186 120.570 -0.106 0.000 2.496 458 I HA 0.230 4.396 4.170 -0.007 0.000 0.285 458 I C 1.459 177.535 176.117 -0.068 0.000 1.080 458 I CA -0.287 60.954 61.300 -0.098 0.000 1.404 458 I CB 0.455 38.409 38.000 -0.076 0.000 1.403 458 I HN 0.662 nan 8.210 nan 0.000 0.539 459 G N 5.630 114.390 108.800 -0.066 0.000 2.491 459 G HA2 0.326 4.281 3.960 -0.007 0.000 0.242 459 G HA3 0.326 4.281 3.960 -0.007 0.000 0.242 459 G C -0.233 174.671 174.900 0.006 0.000 1.266 459 G CA -0.448 44.637 45.100 -0.024 0.000 0.844 459 G HN 0.408 nan 8.290 nan 0.000 0.571 460 V N 2.370 122.299 119.914 0.024 0.000 2.461 460 V HA 0.253 4.368 4.120 -0.007 0.000 0.275 460 V C 0.038 176.184 176.094 0.086 0.000 1.047 460 V CA -0.402 61.919 62.300 0.036 0.000 0.955 460 V CB 0.838 32.669 31.823 0.014 0.000 0.988 460 V HN 0.849 nan 8.190 nan 0.000 0.471 461 H N 5.858 124.911 119.070 -0.030 0.000 2.538 461 H HA 0.727 5.279 4.556 -0.007 0.000 0.353 461 H C -2.576 172.737 175.328 -0.026 0.000 1.109 461 H CA -1.901 54.129 56.048 -0.031 0.000 1.192 461 H CB 2.028 31.770 29.762 -0.032 0.000 1.555 461 H HN 0.531 nan 8.280 nan 0.000 0.518 462 P HA 0.334 nan 4.420 nan 0.000 0.296 462 P C -1.174 176.029 177.300 -0.161 0.000 1.306 462 P CA -0.635 62.161 63.100 -0.505 0.000 0.818 462 P CB 1.588 32.965 31.700 -0.539 0.000 0.969 463 T N -2.269 112.251 114.554 -0.057 0.000 2.838 463 T HA 0.386 4.732 4.350 -0.007 0.000 0.292 463 T C 0.755 175.396 174.700 -0.099 0.000 1.113 463 T CA -0.530 61.530 62.100 -0.067 0.000 1.008 463 T CB 1.159 70.004 68.868 -0.038 0.000 1.259 463 T HN -0.008 nan 8.240 nan 0.000 0.520 464 S N -0.194 115.378 115.700 -0.214 0.000 2.425 464 S HA 0.165 4.631 4.470 -0.007 0.000 0.225 464 S C 2.382 176.792 174.600 -0.315 0.000 1.024 464 S CA 0.675 58.556 58.200 -0.533 0.000 0.951 464 S CB -0.730 61.850 63.200 -1.034 0.000 0.796 464 S HN 0.872 nan 8.310 nan 0.000 0.498 465 A N 2.318 125.077 122.820 -0.103 0.000 1.972 465 A HA -0.187 4.129 4.320 -0.007 0.000 0.219 465 A C 1.942 179.562 177.584 0.060 0.000 1.169 465 A CA 1.658 53.717 52.037 0.037 0.000 0.635 465 A CB -0.627 18.406 19.000 0.056 0.000 0.810 465 A HN 0.757 nan 8.150 nan 0.000 0.446 466 E N -0.416 119.805 120.200 0.034 0.000 2.265 466 E HA -0.226 4.120 4.350 -0.007 0.000 0.196 466 E C 1.208 177.855 176.600 0.077 0.000 0.996 466 E CA 1.044 57.478 56.400 0.055 0.000 0.832 466 E CB -0.313 29.421 29.700 0.056 0.000 0.756 466 E HN 0.479 nan 8.360 nan 0.000 0.491 467 E N 1.194 121.454 120.200 0.101 0.000 2.187 467 E HA -0.172 4.174 4.350 -0.007 0.000 0.199 467 E C 2.131 178.822 176.600 0.152 0.000 1.004 467 E CA 0.922 57.418 56.400 0.160 0.000 0.813 467 E CB -0.254 29.612 29.700 0.277 0.000 0.736 467 E HN 0.477 nan 8.360 nan 0.000 0.468 468 L N -0.700 120.609 121.223 0.144 0.000 2.362 468 L HA -0.119 4.217 4.340 -0.007 0.000 0.219 468 L C 1.736 178.707 176.870 0.169 0.000 1.134 468 L CA 0.478 55.386 54.840 0.113 0.000 0.807 468 L CB 0.004 42.139 42.059 0.127 0.000 0.927 468 L HN 0.086 nan 8.230 nan 0.000 0.447 469 C N -1.504 117.886 119.300 0.149 0.000 3.000 469 C HA 0.216 4.672 4.460 -0.007 0.000 0.286 469 C C 1.531 176.515 174.990 -0.010 0.000 1.343 469 C CA -0.285 58.792 59.018 0.097 0.000 1.742 469 C CB -0.614 27.146 27.740 0.032 0.000 2.200 469 C HN 0.323 nan 8.230 nan 0.000 0.621 470 S N 0.338 116.098 115.700 0.100 0.000 2.843 470 S HA 0.377 4.843 4.470 -0.007 0.000 0.249 470 S C -0.079 174.723 174.600 0.337 0.000 1.047 470 S CA -0.045 58.246 58.200 0.151 0.000 1.042 470 S CB -0.027 63.224 63.200 0.086 0.000 0.936 470 S HN 0.500 nan 8.310 nan 0.000 0.531 471 M N 1.752 121.579 119.600 0.379 0.000 2.190 471 M HA 0.466 4.942 4.480 -0.007 0.000 0.312 471 M C 0.689 177.058 176.300 0.115 0.000 0.990 471 M CA -0.259 55.184 55.300 0.239 0.000 0.927 471 M CB 2.355 35.047 32.600 0.152 0.000 1.571 471 M HN 0.188 nan 8.290 nan 0.000 0.427 472 R N 0.989 121.494 120.500 0.008 0.000 2.573 472 R HA 0.246 4.582 4.340 -0.007 0.000 0.224 472 R C -0.553 175.821 176.300 0.123 0.000 0.904 472 R CA 0.420 56.331 56.100 -0.315 0.000 0.995 472 R CB 0.984 30.752 30.300 -0.887 0.000 1.430 472 R HN 0.583 nan 8.270 nan 0.000 0.631 473 T N 3.901 118.562 114.554 0.179 0.000 2.791 473 T HA 0.425 4.771 4.350 -0.007 0.000 0.288 473 T C -2.750 171.841 174.700 -0.181 0.000 0.999 473 T CA -1.521 60.616 62.100 0.062 0.000 0.952 473 T CB 1.951 70.823 68.868 0.007 0.000 0.938 473 T HN 0.051 nan 8.240 nan 0.000 0.444 474 P HA 0.120 nan 4.420 nan 0.000 0.266 474 P C 0.503 177.423 177.300 -0.633 0.000 1.193 474 P CA 0.066 62.440 63.100 -1.210 0.000 0.770 474 P CB 0.525 31.272 31.700 -1.589 0.000 0.836 475 S N 1.045 116.413 115.700 -0.554 0.000 2.387 475 S HA 0.007 4.473 4.470 -0.007 0.000 0.226 475 S C 0.369 174.873 174.600 -0.160 0.000 1.026 475 S CA 1.117 59.174 58.200 -0.239 0.000 0.972 475 S CB -0.596 62.557 63.200 -0.079 0.000 0.814 475 S HN 0.696 nan 8.310 nan 0.000 0.477 476 Y N -2.574 117.445 120.300 -0.469 0.000 2.871 476 Y HA 0.703 5.248 4.550 -0.007 0.000 0.331 476 Y C -1.477 174.010 175.900 -0.688 0.000 1.378 476 Y CA -2.242 55.611 58.100 -0.411 0.000 1.079 476 Y CB 0.517 38.843 38.460 -0.225 0.000 1.441 476 Y HN -0.079 nan 8.280 nan 0.000 0.446 477 Y N -1.024 119.253 120.300 -0.038 0.000 2.638 477 Y HA 0.667 5.212 4.550 -0.007 0.000 0.339 477 Y C -1.470 174.380 175.900 -0.085 0.000 1.084 477 Y CA -1.506 56.546 58.100 -0.080 0.000 1.068 477 Y CB 2.130 40.510 38.460 -0.135 0.000 1.294 477 Y HN 0.571 nan 8.280 nan 0.000 0.480 478 Y N 0.300 120.740 120.300 0.233 0.000 2.364 478 Y HA 0.653 5.198 4.550 -0.007 0.000 0.340 478 Y C -0.804 175.187 175.900 0.151 0.000 0.975 478 Y CA -1.095 57.112 58.100 0.178 0.000 1.089 478 Y CB 1.925 40.477 38.460 0.153 0.000 1.192 478 Y HN 0.177 nan 8.280 nan 0.000 0.454 479 V N 3.863 123.902 119.914 0.208 0.000 2.409 479 V HA 0.257 4.373 4.120 -0.007 0.000 0.290 479 V C -0.529 175.642 176.094 0.127 0.000 1.017 479 V CA -1.560 60.824 62.300 0.140 0.000 0.841 479 V CB 1.255 33.113 31.823 0.059 0.000 1.003 479 V HN 0.687 nan 8.190 nan 0.000 0.426 480 K N 4.417 124.897 120.400 0.133 0.000 4.789 480 K HA -0.211 4.104 4.320 -0.007 0.000 0.290 480 K C 1.174 177.852 176.600 0.130 0.000 0.798 480 K CA 1.407 57.761 56.287 0.112 0.000 0.860 480 K CB -1.215 31.328 32.500 0.072 0.000 1.852 480 K HN 1.692 nan 8.250 nan 0.000 0.413 481 G N 1.117 110.026 108.800 0.182 0.000 2.245 481 G HA2 -0.402 3.554 3.960 -0.007 0.000 0.264 481 G HA3 -0.402 3.554 3.960 -0.007 0.000 0.264 481 G C -0.130 174.944 174.900 0.290 0.000 0.985 481 G CA 0.811 46.032 45.100 0.202 0.000 0.625 481 G HN 0.833 nan 8.290 nan 0.000 0.536 482 E N 0.295 120.629 120.200 0.223 0.000 2.176 482 E HA 0.676 5.022 4.350 -0.007 0.000 0.267 482 E C 0.064 176.643 176.600 -0.035 0.000 0.893 482 E CA -1.034 55.433 56.400 0.112 0.000 0.761 482 E CB 1.180 30.913 29.700 0.055 0.000 1.133 482 E HN 0.271 nan 8.360 nan 0.000 0.409 483 K N 4.560 124.824 120.400 -0.226 0.000 2.355 483 K HA 0.298 4.614 4.320 -0.007 0.000 0.270 483 K C -0.494 175.972 176.600 -0.223 0.000 1.003 483 K CA 0.043 56.029 56.287 -0.503 0.000 0.957 483 K CB 0.448 32.596 32.500 -0.586 0.000 0.939 483 K HN 0.769 nan 8.250 nan 0.000 0.482 484 M N 1.160 120.673 119.600 -0.144 0.000 2.569 484 M HA 0.150 4.626 4.480 -0.007 0.000 0.287 484 M C -0.312 176.040 176.300 0.087 0.000 1.130 484 M CA -0.706 54.572 55.300 -0.038 0.000 0.885 484 M CB 1.691 34.278 32.600 -0.022 0.000 1.759 484 M HN 0.570 nan 8.290 nan 0.000 0.515 485 E N 0.839 121.079 120.200 0.067 0.000 2.216 485 E HA 0.178 4.524 4.350 -0.007 0.000 0.192 485 E C -0.309 176.419 176.600 0.214 0.000 0.988 485 E CA 0.857 57.339 56.400 0.136 0.000 0.834 485 E CB 0.294 30.034 29.700 0.067 0.000 0.772 485 E HN 0.501 nan 8.360 nan 0.000 0.479 486 K N 0.644 121.112 120.400 0.114 0.000 2.318 486 K HA 0.300 4.616 4.320 -0.007 0.000 0.249 486 K C -0.412 176.091 176.600 -0.162 0.000 0.942 486 K CA -1.135 55.166 56.287 0.024 0.000 0.808 486 K CB 1.996 34.497 32.500 0.000 0.000 1.189 486 K HN -0.014 nan 8.250 nan 0.000 0.428 487 L N 2.816 123.796 121.223 -0.405 0.000 2.473 487 L HA 0.187 4.523 4.340 -0.007 0.000 0.265 487 L C -1.290 175.472 176.870 -0.181 0.000 1.243 487 L CA -1.063 53.530 54.840 -0.413 0.000 0.822 487 L CB -1.130 40.650 42.059 -0.466 0.000 1.101 487 L HN 0.554 nan 8.230 nan 0.000 0.507 488 P HA 0.000 nan 4.420 nan 0.000 0.216 488 P CA 0.000 63.058 63.100 -0.071 0.000 0.800 488 P CB 0.000 31.670 31.700 -0.049 0.000 0.726