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 1p8n_1_C DATA FIRST_RESID 6 DATA SEQUENCE KPIEIIGAPF SKGQPRGGVE KGPAALRKAG LVEKLKETEY NVRDHGDLAF DATA SEQUENCE VDVPNDSPFQ IVKNPRSVGK ANEQLAAVVA ETQKNGTISV VLGGDHSMAI DATA SEQUENCE GSISGHARVH PDLCVIWVDA HTDINTPLTT SSGNLHGQPV AFLLKELKGK DATA SEQUENCE FPDVPGFSWV TPCISAKDIV YIGLRDVDPG EHYIIKTLGI KYFSMTEVDK DATA SEQUENCE LGIGKVMEET FSYLLGRKKR PIHLSFAVDG LDPVFTPATG TPVVGGLSYR DATA SEQUENCE EGLYITEEIY KTGLLSGLDI MEVNPTLGKT PEEVTRTVNT AVALTLSCFG DATA SEQUENCE TKREGNHKPE TDYL 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.630 176.600 0.050 0.000 0.988 6 K CA 0.000 56.267 56.287 -0.033 0.000 0.838 6 K CB 0.000 32.509 32.500 0.015 0.000 1.064 7 P HA 0.417 nan 4.420 nan 0.000 0.279 7 P C -0.782 176.543 177.300 0.042 0.000 1.239 7 P CA -0.451 62.690 63.100 0.069 0.000 0.789 7 P CB 0.544 32.272 31.700 0.046 0.000 0.933 8 I N 2.240 122.788 120.570 -0.037 0.000 2.498 8 I HA 0.354 4.524 4.170 -0.001 0.000 0.290 8 I C 0.047 176.110 176.117 -0.090 0.000 1.032 8 I CA -0.591 60.611 61.300 -0.164 0.000 1.073 8 I CB 1.864 39.623 38.000 -0.401 0.000 1.251 8 I HN 0.378 nan 8.210 nan 0.000 0.426 9 E N 5.809 125.971 120.200 -0.062 0.000 2.279 9 E HA 0.475 4.824 4.350 -0.001 0.000 0.252 9 E C -1.244 175.352 176.600 -0.006 0.000 0.894 9 E CA -0.616 55.777 56.400 -0.012 0.000 0.785 9 E CB 1.267 30.981 29.700 0.023 0.000 1.237 9 E HN 0.349 nan 8.360 nan 0.000 0.418 10 I N 4.787 125.359 120.570 0.004 0.000 2.588 10 I HA 0.159 4.329 4.170 -0.001 0.000 0.283 10 I C -0.028 176.115 176.117 0.044 0.000 1.119 10 I CA 0.282 61.592 61.300 0.016 0.000 1.419 10 I CB 0.794 38.801 38.000 0.013 0.000 1.394 10 I HN 0.559 nan 8.210 nan 0.000 0.562 11 I N 5.720 126.306 120.570 0.026 0.000 2.495 11 I HA 0.334 4.503 4.170 -0.001 0.000 0.277 11 I C 0.650 176.793 176.117 0.043 0.000 1.045 11 I CA -0.427 60.876 61.300 0.005 0.000 1.135 11 I CB 1.074 39.038 38.000 -0.060 0.000 1.241 11 I HN 0.691 nan 8.210 nan 0.000 0.469 12 G N 4.298 113.134 108.800 0.061 0.000 2.432 12 G HA2 0.450 4.409 3.960 -0.001 0.000 0.239 12 G HA3 0.450 4.409 3.960 -0.001 0.000 0.239 12 G C -0.010 174.958 174.900 0.112 0.000 1.291 12 G CA -0.119 45.027 45.100 0.078 0.000 0.863 12 G HN 0.743 nan 8.290 nan 0.000 0.560 13 A N 3.828 126.777 122.820 0.215 0.000 3.266 13 A HA 0.601 4.920 4.320 -0.001 0.000 0.310 13 A C -2.330 175.568 177.584 0.524 0.000 1.066 13 A CA -1.017 51.294 52.037 0.457 0.000 0.839 13 A CB 1.402 20.637 19.000 0.391 0.000 1.192 13 A HN 0.450 nan 8.150 nan 0.000 0.496 14 P HA 0.157 nan 4.420 nan 0.000 0.235 14 P C -0.741 176.854 177.300 0.492 0.000 1.765 14 P CA 0.394 63.729 63.100 0.391 0.000 1.034 14 P CB -0.620 31.234 31.700 0.256 0.000 1.984 15 F N 1.762 121.804 119.950 0.154 0.000 2.507 15 F HA 0.429 4.956 4.527 -0.001 0.000 0.327 15 F C 1.182 176.964 175.800 -0.030 0.000 1.068 15 F CA -0.299 57.657 58.000 -0.073 0.000 0.965 15 F CB 2.047 40.805 39.000 -0.403 0.000 1.192 15 F HN 0.062 nan 8.300 nan 0.000 0.476 16 S N 1.051 116.273 115.700 -0.797 0.000 2.615 16 S HA 0.135 4.605 4.470 -0.001 0.000 0.277 16 S C 1.000 175.225 174.600 -0.624 0.000 1.068 16 S CA -0.359 57.537 58.200 -0.507 0.000 1.315 16 S CB -0.028 63.008 63.200 -0.272 0.000 1.193 16 S HN 0.526 nan 8.310 nan 0.000 0.656 17 K N 2.397 122.133 120.400 -1.106 0.000 2.442 17 K HA 0.203 4.523 4.320 -0.001 0.000 0.198 17 K C 1.816 178.274 176.600 -0.236 0.000 1.044 17 K CA 1.076 57.018 56.287 -0.575 0.000 0.948 17 K CB -0.942 31.282 32.500 -0.459 0.000 0.762 17 K HN 0.567 nan 8.250 nan 0.000 0.472 18 G N 0.236 108.950 108.800 -0.144 0.000 2.535 18 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.218 18 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.218 18 G C 0.183 174.986 174.900 -0.163 0.000 1.122 18 G CA 0.699 45.827 45.100 0.047 0.000 0.769 18 G HN 0.440 nan 8.290 nan 0.000 0.549 19 Q N -2.090 117.537 119.800 -0.288 0.000 2.648 19 Q HA 0.456 4.796 4.340 -0.001 0.000 0.300 19 Q C -2.438 173.425 176.000 -0.228 0.000 0.954 19 Q CA -1.418 54.145 55.803 -0.400 0.000 0.757 19 Q CB 1.206 29.425 28.738 -0.866 0.000 1.482 19 Q HN -0.061 nan 8.270 nan 0.000 0.437 20 P HA -0.092 nan 4.420 nan 0.000 0.214 20 P C -0.505 176.741 177.300 -0.090 0.000 1.162 20 P CA 0.886 63.925 63.100 -0.101 0.000 0.874 20 P CB 0.224 31.886 31.700 -0.063 0.000 0.784 21 R N 0.974 121.424 120.500 -0.085 0.000 2.458 21 R HA 0.344 4.684 4.340 -0.001 0.000 0.303 21 R C 0.927 177.187 176.300 -0.067 0.000 1.013 21 R CA -0.005 56.060 56.100 -0.058 0.000 1.026 21 R CB -0.024 30.254 30.300 -0.036 0.000 0.948 21 R HN 0.159 nan 8.270 nan 0.000 0.417 22 G N 0.443 109.211 108.800 -0.053 0.000 2.420 22 G HA2 0.453 4.413 3.960 -0.001 0.000 0.284 22 G HA3 0.453 4.413 3.960 -0.001 0.000 0.284 22 G C 0.711 175.592 174.900 -0.032 0.000 1.177 22 G CA 0.243 45.311 45.100 -0.054 0.000 0.841 22 G HN 0.681 nan 8.290 nan 0.000 0.527 23 G N -0.512 108.272 108.800 -0.028 0.000 2.901 23 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.194 23 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.194 23 G C 1.379 176.281 174.900 0.004 0.000 1.020 23 G CA 0.819 45.914 45.100 -0.008 0.000 0.787 23 G HN 1.542 nan 8.290 nan 0.000 0.477 24 V N 1.157 121.069 119.914 -0.002 0.000 2.720 24 V HA -0.040 4.079 4.120 -0.001 0.000 0.256 24 V C 2.518 178.637 176.094 0.041 0.000 1.082 24 V CA 2.478 64.790 62.300 0.020 0.000 1.101 24 V CB -0.520 31.314 31.823 0.018 0.000 0.693 24 V HN 0.619 nan 8.190 nan 0.000 0.479 25 E N 1.776 121.995 120.200 0.031 0.000 2.347 25 E HA -0.210 4.140 4.350 -0.001 0.000 0.196 25 E C 1.771 178.416 176.600 0.075 0.000 1.008 25 E CA 1.161 57.605 56.400 0.073 0.000 0.852 25 E CB -0.382 29.356 29.700 0.062 0.000 0.783 25 E HN 0.670 nan 8.360 nan 0.000 0.505 26 K N 0.643 121.072 120.400 0.048 0.000 2.365 26 K HA 0.066 4.386 4.320 -0.001 0.000 0.197 26 K C 2.062 178.689 176.600 0.045 0.000 1.042 26 K CA 0.549 56.861 56.287 0.043 0.000 0.987 26 K CB -0.140 32.377 32.500 0.028 0.000 0.779 26 K HN 0.250 nan 8.250 nan 0.000 0.484 27 G N 3.082 111.912 108.800 0.051 0.000 2.631 27 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.219 27 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.219 27 G C -1.072 173.857 174.900 0.049 0.000 1.214 27 G CA 0.940 46.070 45.100 0.049 0.000 0.785 27 G HN 0.190 nan 8.290 nan 0.000 0.596 28 P HA -0.238 nan 4.420 nan 0.000 0.218 28 P C 2.291 179.617 177.300 0.042 0.000 1.165 28 P CA 2.661 65.796 63.100 0.059 0.000 0.922 28 P CB -0.327 31.420 31.700 0.079 0.000 0.794 29 A N -0.584 122.260 122.820 0.041 0.000 1.908 29 A HA -0.196 4.123 4.320 -0.001 0.000 0.218 29 A C 2.332 179.931 177.584 0.024 0.000 1.181 29 A CA 2.443 54.498 52.037 0.029 0.000 0.627 29 A CB -1.666 17.351 19.000 0.028 0.000 0.818 29 A HN 0.228 nan 8.150 nan 0.000 0.445 30 A N -0.466 122.369 122.820 0.026 0.000 1.933 30 A HA -0.021 4.298 4.320 -0.001 0.000 0.218 30 A C 2.151 179.745 177.584 0.018 0.000 1.175 30 A CA 1.506 53.556 52.037 0.021 0.000 0.628 30 A CB -0.518 18.496 19.000 0.023 0.000 0.814 30 A HN 0.489 nan 8.150 nan 0.000 0.444 31 L N -1.421 119.814 121.223 0.019 0.000 2.109 31 L HA -0.089 4.251 4.340 -0.001 0.000 0.207 31 L C 2.844 179.721 176.870 0.011 0.000 1.086 31 L CA 0.879 55.726 54.840 0.013 0.000 0.760 31 L CB -0.422 41.645 42.059 0.012 0.000 0.910 31 L HN 0.329 nan 8.230 nan 0.000 0.437 32 R N 0.016 120.524 120.500 0.014 0.000 2.073 32 R HA -0.129 4.211 4.340 -0.001 0.000 0.229 32 R C 2.250 178.555 176.300 0.008 0.000 1.120 32 R CA 0.730 56.837 56.100 0.011 0.000 0.967 32 R CB -0.199 30.109 30.300 0.013 0.000 0.862 32 R HN 0.040 nan 8.270 nan 0.000 0.436 33 K N 1.458 121.864 120.400 0.010 0.000 2.089 33 K HA -0.124 4.196 4.320 -0.001 0.000 0.210 33 K C 1.542 178.146 176.600 0.007 0.000 1.048 33 K CA 1.898 58.190 56.287 0.009 0.000 0.926 33 K CB -0.425 32.082 32.500 0.010 0.000 0.714 33 K HN 0.172 nan 8.250 nan 0.000 0.448 34 A N -0.687 122.137 122.820 0.007 0.000 2.252 34 A HA 0.292 4.612 4.320 -0.001 0.000 0.207 34 A C 1.019 178.606 177.584 0.004 0.000 1.194 34 A CA 0.757 52.797 52.037 0.006 0.000 0.809 34 A CB -0.848 18.156 19.000 0.007 0.000 0.814 34 A HN 0.515 nan 8.150 nan 0.000 0.482 35 G N -0.878 107.924 108.800 0.004 0.000 2.225 35 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.264 35 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.264 35 G C 0.612 175.512 174.900 0.000 0.000 1.060 35 G CA 0.505 45.606 45.100 0.002 0.000 0.833 35 G HN 1.024 nan 8.290 nan 0.000 0.498 36 L N -0.043 121.180 121.223 0.000 0.000 1.994 36 L HA 0.015 4.354 4.340 -0.001 0.000 0.208 36 L C 2.728 179.595 176.870 -0.005 0.000 1.071 36 L CA 2.851 57.690 54.840 -0.002 0.000 0.745 36 L CB -0.772 41.286 42.059 -0.000 0.000 0.892 36 L HN 0.316 nan 8.230 nan 0.000 0.431 37 V N -0.037 119.874 119.914 -0.006 0.000 2.261 37 V HA -0.275 3.845 4.120 -0.001 0.000 0.246 37 V C 2.627 178.714 176.094 -0.013 0.000 1.047 37 V CA 1.957 64.250 62.300 -0.013 0.000 1.015 37 V CB -0.857 30.960 31.823 -0.010 0.000 0.642 37 V HN 0.434 nan 8.190 nan 0.000 0.446 38 E N 0.256 120.452 120.200 -0.007 0.000 2.118 38 E HA -0.207 4.143 4.350 -0.001 0.000 0.195 38 E C 2.193 178.792 176.600 -0.003 0.000 0.992 38 E CA 1.273 57.671 56.400 -0.004 0.000 0.804 38 E CB -0.307 29.392 29.700 -0.001 0.000 0.741 38 E HN 0.562 nan 8.360 nan 0.000 0.458 39 K N -0.015 120.383 120.400 -0.003 0.000 2.062 39 K HA -0.002 4.317 4.320 -0.001 0.000 0.205 39 K C 2.119 178.717 176.600 -0.003 0.000 1.051 39 K CA 0.739 57.026 56.287 -0.001 0.000 0.941 39 K CB -0.149 32.350 32.500 -0.002 0.000 0.719 39 K HN 0.119 nan 8.250 nan 0.000 0.440 40 L N 1.161 122.377 121.223 -0.012 0.000 2.131 40 L HA -0.186 4.154 4.340 -0.001 0.000 0.210 40 L C 2.032 178.888 176.870 -0.024 0.000 1.092 40 L CA 1.279 56.102 54.840 -0.028 0.000 0.759 40 L CB -0.196 41.825 42.059 -0.063 0.000 0.903 40 L HN 0.138 nan 8.230 nan 0.000 0.435 41 K N -0.202 120.190 120.400 -0.013 0.000 2.365 41 K HA -0.102 4.217 4.320 -0.001 0.000 0.199 41 K C 1.490 178.098 176.600 0.014 0.000 1.045 41 K CA 0.603 56.889 56.287 -0.001 0.000 0.962 41 K CB 0.083 32.581 32.500 -0.004 0.000 0.759 41 K HN 0.356 nan 8.250 nan 0.000 0.469 42 E N 0.881 121.090 120.200 0.014 0.000 2.511 42 E HA -0.055 4.295 4.350 -0.001 0.000 0.196 42 E C 0.620 177.240 176.600 0.033 0.000 1.066 42 E CA 0.379 56.792 56.400 0.022 0.000 0.871 42 E CB 0.222 29.933 29.700 0.018 0.000 0.863 42 E HN 0.318 nan 8.360 nan 0.000 0.520 43 T N -1.548 113.033 114.554 0.045 0.000 2.849 43 T HA 0.077 4.427 4.350 -0.001 0.000 0.276 43 T C 1.068 175.829 174.700 0.101 0.000 0.971 43 T CA -0.678 61.470 62.100 0.079 0.000 0.949 43 T CB 1.272 70.206 68.868 0.111 0.000 1.093 43 T HN 0.098 nan 8.240 nan 0.000 0.545 44 E N -0.950 119.325 120.200 0.125 0.000 2.516 44 E HA 0.015 4.365 4.350 -0.001 0.000 0.199 44 E C -0.539 176.045 176.600 -0.025 0.000 1.069 44 E CA 0.179 56.603 56.400 0.040 0.000 0.876 44 E CB -0.406 29.296 29.700 0.003 0.000 0.843 44 E HN 0.625 nan 8.360 nan 0.000 0.530 45 Y N 0.968 121.251 120.300 -0.029 0.000 2.432 45 Y HA 0.285 4.834 4.550 -0.001 0.000 0.322 45 Y C 0.634 176.489 175.900 -0.074 0.000 1.246 45 Y CA -1.147 56.915 58.100 -0.065 0.000 1.268 45 Y CB 0.895 39.266 38.460 -0.149 0.000 1.276 45 Y HN -0.103 nan 8.280 nan 0.000 0.499 46 N N 0.669 119.427 118.700 0.097 0.000 2.425 46 N HA 0.371 5.111 4.740 -0.001 0.000 0.268 46 N C -1.671 173.844 175.510 0.008 0.000 0.991 46 N CA -0.140 52.929 53.050 0.030 0.000 0.931 46 N CB 1.620 40.113 38.487 0.011 0.000 1.130 46 N HN 0.234 nan 8.380 nan 0.000 0.493 47 V N 3.335 123.240 119.914 -0.015 0.000 2.417 47 V HA 0.445 4.564 4.120 -0.001 0.000 0.291 47 V C 0.282 176.360 176.094 -0.026 0.000 1.024 47 V CA -0.732 61.541 62.300 -0.044 0.000 0.861 47 V CB 1.841 33.628 31.823 -0.060 0.000 0.985 47 V HN 0.511 nan 8.190 nan 0.000 0.436 48 R N 2.934 123.421 120.500 -0.023 0.000 2.435 48 R HA 0.317 4.657 4.340 -0.001 0.000 0.308 48 R C -1.321 174.982 176.300 0.005 0.000 0.975 48 R CA -0.574 55.522 56.100 -0.008 0.000 0.867 48 R CB 1.417 31.719 30.300 0.002 0.000 1.171 48 R HN 0.769 nan 8.270 nan 0.000 0.470 49 D N 2.103 122.504 120.400 0.002 0.000 2.348 49 D HA -0.010 4.630 4.640 -0.001 0.000 0.253 49 D C 0.714 177.036 176.300 0.036 0.000 1.161 49 D CA 0.153 54.165 54.000 0.020 0.000 0.876 49 D CB 0.886 41.689 40.800 0.005 0.000 1.160 49 D HN 0.614 nan 8.370 nan 0.000 0.459 50 H N 3.468 122.525 119.070 -0.022 0.000 2.512 50 H HA 0.138 4.694 4.556 -0.001 0.000 0.279 50 H C 0.774 176.085 175.328 -0.029 0.000 0.999 50 H CA 1.347 57.381 56.048 -0.023 0.000 1.283 50 H CB 0.373 30.122 29.762 -0.020 0.000 1.421 50 H HN 0.665 nan 8.280 nan 0.000 0.554 51 G N 0.905 109.763 108.800 0.097 0.000 2.592 51 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.684 51 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.684 51 G C -1.535 173.420 174.900 0.092 0.000 1.291 51 G CA -0.222 44.905 45.100 0.046 0.000 0.891 51 G HN 0.319 nan 8.290 nan 0.000 0.544 52 D N 0.419 120.837 120.400 0.029 0.000 2.225 52 D HA 0.518 5.158 4.640 -0.001 0.000 0.248 52 D C 1.046 177.300 176.300 -0.077 0.000 1.096 52 D CA -0.185 53.815 54.000 -0.001 0.000 0.863 52 D CB 1.349 42.149 40.800 0.001 0.000 1.156 52 D HN 0.508 nan 8.370 nan 0.000 0.450 53 L N 1.104 122.211 121.223 -0.194 0.000 2.461 53 L HA 0.304 4.644 4.340 -0.001 0.000 0.272 53 L C 0.732 177.253 176.870 -0.582 0.000 1.197 53 L CA -0.440 54.156 54.840 -0.408 0.000 0.836 53 L CB 0.455 42.130 42.059 -0.638 0.000 1.105 53 L HN 0.331 nan 8.230 nan 0.000 0.477 54 A N 3.487 126.048 122.820 -0.431 0.000 2.280 54 A HA 0.566 4.886 4.320 -0.001 0.000 0.320 54 A C -0.789 176.626 177.584 -0.283 0.000 1.366 54 A CA -0.426 51.442 52.037 -0.281 0.000 0.938 54 A CB -0.249 18.678 19.000 -0.121 0.000 1.157 54 A HN 0.429 nan 8.150 nan 0.000 0.536 55 F N 2.900 122.888 119.950 0.064 0.000 2.421 55 F HA 0.336 4.862 4.527 -0.001 0.000 0.358 55 F C 0.839 176.681 175.800 0.070 0.000 1.115 55 F CA -0.635 57.408 58.000 0.072 0.000 1.160 55 F CB 1.044 40.146 39.000 0.171 0.000 1.123 55 F HN 0.446 nan 8.300 nan 0.000 0.508 56 V N 0.502 120.541 119.914 0.209 0.000 2.521 56 V HA 0.168 4.287 4.120 -0.001 0.000 0.286 56 V C 0.163 176.345 176.094 0.147 0.000 1.034 56 V CA -0.686 61.691 62.300 0.130 0.000 1.045 56 V CB 0.779 32.643 31.823 0.068 0.000 0.974 56 V HN 0.568 nan 8.190 nan 0.000 0.480 57 D N 3.895 124.368 120.400 0.122 0.000 2.336 57 D HA 0.248 4.887 4.640 -0.001 0.000 0.249 57 D C -0.162 176.186 176.300 0.080 0.000 1.213 57 D CA -0.009 54.058 54.000 0.112 0.000 0.870 57 D CB 1.630 42.484 40.800 0.090 0.000 1.076 57 D HN 0.536 nan 8.370 nan 0.000 0.483 58 V N 6.853 126.816 119.914 0.081 0.000 2.479 58 V HA 0.096 4.215 4.120 -0.001 0.000 0.281 58 V C -1.675 174.453 176.094 0.057 0.000 1.031 58 V CA -1.059 61.279 62.300 0.062 0.000 1.038 58 V CB 0.741 32.601 31.823 0.061 0.000 0.981 58 V HN 0.476 nan 8.190 nan 0.000 0.478 59 P HA 0.112 nan 4.420 nan 0.000 0.269 59 P C 0.338 177.665 177.300 0.045 0.000 1.215 59 P CA -0.095 63.030 63.100 0.042 0.000 0.780 59 P CB 0.137 31.858 31.700 0.035 0.000 0.898 60 N N 0.487 119.212 118.700 0.042 0.000 2.714 60 N HA -0.213 4.526 4.740 -0.001 0.000 0.252 60 N C -0.397 175.147 175.510 0.057 0.000 1.014 60 N CA 0.556 53.633 53.050 0.045 0.000 0.735 60 N CB -1.403 37.109 38.487 0.041 0.000 0.924 60 N HN 0.367 nan 8.380 nan 0.000 0.540 61 D N 0.211 120.648 120.400 0.061 0.000 2.662 61 D HA 0.069 4.709 4.640 -0.001 0.000 0.228 61 D C -0.470 175.882 176.300 0.087 0.000 1.093 61 D CA 0.194 54.241 54.000 0.078 0.000 1.075 61 D CB -0.461 40.387 40.800 0.081 0.000 1.122 61 D HN 0.277 nan 8.370 nan 0.000 0.475 62 S N 2.337 118.090 115.700 0.089 0.000 2.563 62 S HA 0.112 4.581 4.470 -0.001 0.000 0.284 62 S C -2.095 172.580 174.600 0.126 0.000 1.331 62 S CA -0.774 57.482 58.200 0.093 0.000 1.047 62 S CB 0.654 63.907 63.200 0.088 0.000 0.859 62 S HN 0.390 nan 8.310 nan 0.000 0.514 63 P HA 0.216 nan 4.420 nan 0.000 0.274 63 P C -0.853 176.567 177.300 0.200 0.000 1.231 63 P CA -0.344 62.843 63.100 0.145 0.000 0.790 63 P CB 0.320 32.076 31.700 0.094 0.000 0.951 64 F N 3.567 123.568 119.950 0.085 0.000 2.303 64 F HA 0.205 4.732 4.527 -0.001 0.000 0.368 64 F C 1.199 177.043 175.800 0.075 0.000 1.105 64 F CA 0.275 58.330 58.000 0.091 0.000 1.153 64 F CB -0.193 38.884 39.000 0.129 0.000 1.362 64 F HN 0.508 nan 8.300 nan 0.000 0.511 65 Q N 2.303 121.997 119.800 -0.177 0.000 1.897 65 Q HA -0.361 3.979 4.340 -0.001 0.000 0.299 65 Q C 1.023 177.015 176.000 -0.013 0.000 2.223 65 Q CA 2.486 58.200 55.803 -0.148 0.000 0.824 65 Q CB -1.429 27.178 28.738 -0.218 0.000 1.731 65 Q HN 0.717 nan 8.270 nan 0.000 0.634 66 I N 0.226 120.820 120.570 0.040 0.000 3.300 66 I HA 0.046 4.216 4.170 -0.001 0.000 0.279 66 I C 0.473 176.644 176.117 0.090 0.000 1.172 66 I CA 0.187 61.520 61.300 0.054 0.000 1.431 66 I CB 0.832 38.857 38.000 0.042 0.000 1.240 66 I HN 0.079 nan 8.210 nan 0.000 0.453 67 V N 3.154 123.156 119.914 0.148 0.000 2.720 67 V HA -0.130 3.990 4.120 -0.001 0.000 0.307 67 V C 0.101 176.286 176.094 0.150 0.000 1.071 67 V CA 0.641 63.038 62.300 0.162 0.000 1.199 67 V CB -0.319 31.646 31.823 0.235 0.000 0.900 67 V HN 0.254 nan 8.190 nan 0.000 0.494 68 K N 3.568 124.036 120.400 0.113 0.000 2.203 68 K HA 0.433 4.753 4.320 -0.001 0.000 0.251 68 K C 0.418 177.083 176.600 0.109 0.000 0.944 68 K CA -0.860 55.485 56.287 0.096 0.000 0.829 68 K CB 0.846 33.378 32.500 0.055 0.000 1.125 68 K HN 0.667 nan 8.250 nan 0.000 0.430 69 N N 0.970 119.735 118.700 0.108 0.000 2.710 69 N HA -0.140 4.600 4.740 -0.001 0.000 0.249 69 N C -1.960 173.657 175.510 0.178 0.000 1.059 69 N CA 0.434 53.558 53.050 0.123 0.000 0.720 69 N CB -1.015 37.528 38.487 0.093 0.000 0.983 69 N HN 0.521 nan 8.380 nan 0.000 0.544 70 P HA -0.167 nan 4.420 nan 0.000 0.215 70 P C 1.434 178.880 177.300 0.244 0.000 1.157 70 P CA 1.305 64.574 63.100 0.281 0.000 0.863 70 P CB 0.128 31.990 31.700 0.270 0.000 0.787 71 R N -0.121 120.472 120.500 0.153 0.000 2.073 71 R HA -0.038 4.302 4.340 -0.001 0.000 0.234 71 R C 2.708 179.047 176.300 0.066 0.000 1.134 71 R CA 1.668 57.814 56.100 0.077 0.000 0.952 71 R CB -1.049 29.296 30.300 0.074 0.000 0.850 71 R HN 0.174 nan 8.270 nan 0.000 0.433 72 S N 0.528 116.299 115.700 0.118 0.000 2.359 72 S HA -0.133 4.336 4.470 -0.001 0.000 0.224 72 S C 2.158 176.863 174.600 0.175 0.000 1.035 72 S CA 1.445 59.739 58.200 0.157 0.000 1.018 72 S CB -0.249 63.068 63.200 0.196 0.000 0.876 72 S HN 0.080 nan 8.310 nan 0.000 0.448 73 V N 1.550 121.616 119.914 0.252 0.000 2.261 73 V HA -0.163 3.956 4.120 -0.001 0.000 0.246 73 V C 2.663 178.733 176.094 -0.039 0.000 1.047 73 V CA 2.022 64.423 62.300 0.169 0.000 1.015 73 V CB -1.547 30.471 31.823 0.325 0.000 0.642 73 V HN 0.596 nan 8.190 nan 0.000 0.446 74 G N -0.231 108.535 108.800 -0.058 0.000 2.442 74 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.219 74 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.219 74 G C 1.595 176.380 174.900 -0.192 0.000 1.141 74 G CA 1.315 46.136 45.100 -0.466 0.000 0.763 74 G HN 0.472 nan 8.290 nan 0.000 0.554 75 K N 1.115 121.409 120.400 -0.177 0.000 2.148 75 K HA 0.228 4.548 4.320 -0.001 0.000 0.204 75 K C 2.618 179.100 176.600 -0.195 0.000 1.050 75 K CA 1.415 57.592 56.287 -0.184 0.000 0.942 75 K CB -0.582 31.866 32.500 -0.086 0.000 0.724 75 K HN 0.179 nan 8.250 nan 0.000 0.446 76 A N 1.055 123.730 122.820 -0.243 0.000 1.855 76 A HA -0.142 4.177 4.320 -0.001 0.000 0.215 76 A C 1.981 179.422 177.584 -0.240 0.000 1.191 76 A CA 1.655 53.508 52.037 -0.308 0.000 0.613 76 A CB -0.729 17.544 19.000 -1.212 0.000 0.829 76 A HN 0.405 nan 8.150 nan 0.000 0.442 77 N N -0.285 118.257 118.700 -0.264 0.000 2.104 77 N HA -0.211 4.528 4.740 -0.001 0.000 0.190 77 N C 1.818 177.205 175.510 -0.205 0.000 1.024 77 N CA 1.670 54.698 53.050 -0.038 0.000 0.853 77 N CB -0.357 38.284 38.487 0.256 0.000 1.008 77 N HN 0.778 nan 8.380 nan 0.000 0.424 78 E N 1.158 120.954 120.200 -0.674 0.000 2.085 78 E HA -0.249 4.101 4.350 -0.001 0.000 0.194 78 E C 1.952 178.143 176.600 -0.682 0.000 0.994 78 E CA 1.183 56.657 56.400 -1.545 0.000 0.801 78 E CB -0.053 28.647 29.700 -1.667 0.000 0.743 78 E HN 0.373 nan 8.360 nan 0.000 0.453 79 Q N -0.054 119.527 119.800 -0.365 0.000 2.167 79 Q HA -0.161 4.178 4.340 -0.001 0.000 0.202 79 Q C 2.207 178.149 176.000 -0.098 0.000 0.970 79 Q CA 0.992 56.690 55.803 -0.175 0.000 0.855 79 Q CB 0.022 28.731 28.738 -0.048 0.000 0.911 79 Q HN 0.351 nan 8.270 nan 0.000 0.438 80 L N 0.412 121.608 121.223 -0.045 0.000 2.049 80 L HA 0.079 4.419 4.340 -0.001 0.000 0.203 80 L C 2.260 179.126 176.870 -0.006 0.000 1.074 80 L CA 2.041 56.892 54.840 0.019 0.000 0.749 80 L CB -0.973 41.142 42.059 0.095 0.000 0.907 80 L HN 0.196 nan 8.230 nan 0.000 0.439 81 A N -0.300 122.518 122.820 -0.003 0.000 1.997 81 A HA -0.218 4.101 4.320 -0.001 0.000 0.221 81 A C 2.402 179.990 177.584 0.008 0.000 1.172 81 A CA 2.046 54.121 52.037 0.064 0.000 0.645 81 A CB -1.151 17.956 19.000 0.177 0.000 0.813 81 A HN 0.608 nan 8.150 nan 0.000 0.454 82 A N -0.826 121.949 122.820 -0.076 0.000 1.897 82 A HA 0.082 4.401 4.320 -0.001 0.000 0.215 82 A C 2.209 179.768 177.584 -0.043 0.000 1.181 82 A CA 1.670 53.667 52.037 -0.066 0.000 0.620 82 A CB -0.718 18.215 19.000 -0.111 0.000 0.821 82 A HN 0.406 nan 8.150 nan 0.000 0.443 83 V N -0.551 119.325 119.914 -0.064 0.000 2.379 83 V HA -0.167 3.953 4.120 -0.001 0.000 0.245 83 V C 2.539 178.589 176.094 -0.073 0.000 1.044 83 V CA 1.695 63.937 62.300 -0.097 0.000 1.036 83 V CB -0.756 30.941 31.823 -0.209 0.000 0.664 83 V HN 0.330 nan 8.190 nan 0.000 0.453 84 V N 0.653 120.544 119.914 -0.038 0.000 2.287 84 V HA -0.283 3.837 4.120 -0.001 0.000 0.248 84 V C 2.788 178.904 176.094 0.037 0.000 1.053 84 V CA 2.149 64.451 62.300 0.003 0.000 1.027 84 V CB -1.191 30.665 31.823 0.055 0.000 0.646 84 V HN 0.552 nan 8.190 nan 0.000 0.447 85 A N -0.297 122.555 122.820 0.053 0.000 1.908 85 A HA -0.283 4.036 4.320 -0.001 0.000 0.218 85 A C 2.125 179.735 177.584 0.045 0.000 1.181 85 A CA 2.249 54.327 52.037 0.067 0.000 0.627 85 A CB -0.500 18.537 19.000 0.060 0.000 0.818 85 A HN 0.589 nan 8.150 nan 0.000 0.445 86 E N 0.106 120.320 120.200 0.023 0.000 1.997 86 E HA -0.176 4.173 4.350 -0.001 0.000 0.201 86 E C 2.247 178.866 176.600 0.031 0.000 1.011 86 E CA 2.771 59.184 56.400 0.022 0.000 0.847 86 E CB -0.921 28.788 29.700 0.015 0.000 0.787 86 E HN 0.616 nan 8.360 nan 0.000 0.472 87 T N -0.857 113.712 114.554 0.026 0.000 2.751 87 T HA -0.265 4.084 4.350 -0.001 0.000 0.268 87 T C 1.766 176.498 174.700 0.053 0.000 1.045 87 T CA 1.706 63.828 62.100 0.036 0.000 1.142 87 T CB -0.408 68.472 68.868 0.020 0.000 0.851 87 T HN 0.123 nan 8.240 nan 0.000 0.474 88 Q N 0.819 120.658 119.800 0.065 0.000 2.297 88 Q HA 0.030 4.369 4.340 -0.001 0.000 0.204 88 Q C 2.310 178.375 176.000 0.108 0.000 0.962 88 Q CA 1.153 57.029 55.803 0.121 0.000 0.879 88 Q CB -0.281 28.564 28.738 0.177 0.000 0.947 88 Q HN 0.741 nan 8.270 nan 0.000 0.462 89 K N 0.756 121.192 120.400 0.060 0.000 2.217 89 K HA -0.060 4.260 4.320 -0.001 0.000 0.202 89 K C 0.717 177.342 176.600 0.041 0.000 1.051 89 K CA 0.774 57.080 56.287 0.032 0.000 0.952 89 K CB 0.233 32.746 32.500 0.021 0.000 0.736 89 K HN 0.081 nan 8.250 nan 0.000 0.453 90 N N 0.704 119.435 118.700 0.051 0.000 2.313 90 N HA 0.034 4.773 4.740 -0.001 0.000 0.207 90 N C 0.144 175.692 175.510 0.063 0.000 1.141 90 N CA 0.841 53.920 53.050 0.048 0.000 0.830 90 N CB 0.764 39.276 38.487 0.041 0.000 1.008 90 N HN 0.401 nan 8.380 nan 0.000 0.481 91 G N 1.621 110.476 108.800 0.091 0.000 2.323 91 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.292 91 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.292 91 G C 0.264 175.224 174.900 0.101 0.000 1.040 91 G CA 1.013 46.184 45.100 0.119 0.000 0.942 91 G HN 0.485 nan 8.290 nan 0.000 0.506 92 T N -2.292 112.316 114.554 0.091 0.000 2.942 92 T HA 0.765 5.114 4.350 -0.001 0.000 0.289 92 T C 0.278 175.016 174.700 0.063 0.000 1.044 92 T CA -1.132 61.009 62.100 0.068 0.000 1.023 92 T CB 2.274 71.168 68.868 0.044 0.000 1.123 92 T HN 0.483 nan 8.240 nan 0.000 0.512 93 I N 2.679 123.276 120.570 0.044 0.000 2.331 93 I HA 0.315 4.484 4.170 -0.001 0.000 0.292 93 I C 0.637 176.751 176.117 -0.005 0.000 0.998 93 I CA -0.725 60.597 61.300 0.035 0.000 1.267 93 I CB 1.519 39.563 38.000 0.074 0.000 1.386 93 I HN 0.837 nan 8.210 nan 0.000 0.476 94 S N 6.053 121.740 115.700 -0.021 0.000 2.452 94 S HA 0.552 5.022 4.470 -0.001 0.000 0.284 94 S C -0.481 174.124 174.600 0.009 0.000 1.171 94 S CA -0.691 57.496 58.200 -0.021 0.000 1.064 94 S CB 1.245 64.420 63.200 -0.042 0.000 0.967 94 S HN 0.342 nan 8.310 nan 0.000 0.484 95 V N 4.391 124.318 119.914 0.021 0.000 2.284 95 V HA 0.265 4.385 4.120 -0.001 0.000 0.274 95 V C -0.239 175.877 176.094 0.036 0.000 1.023 95 V CA -0.828 61.502 62.300 0.050 0.000 0.808 95 V CB 1.115 32.995 31.823 0.096 0.000 1.035 95 V HN 0.839 nan 8.190 nan 0.000 0.445 96 V N 6.565 126.505 119.914 0.044 0.000 2.387 96 V HA 0.239 4.359 4.120 -0.001 0.000 0.260 96 V C 0.325 176.460 176.094 0.067 0.000 1.054 96 V CA -0.141 62.198 62.300 0.065 0.000 0.967 96 V CB 0.678 32.561 31.823 0.101 0.000 1.036 96 V HN 0.621 nan 8.190 nan 0.000 0.481 97 L N 5.378 126.641 121.223 0.067 0.000 2.315 97 L HA 0.462 4.802 4.340 -0.001 0.000 0.283 97 L C 1.139 178.068 176.870 0.099 0.000 1.089 97 L CA 0.084 54.962 54.840 0.064 0.000 0.833 97 L CB 0.505 42.597 42.059 0.055 0.000 1.170 97 L HN 0.703 nan 8.230 nan 0.000 0.442 98 G N 2.090 110.947 108.800 0.095 0.000 2.507 98 G HA2 0.425 4.385 3.960 -0.001 0.000 0.271 98 G HA3 0.425 4.385 3.960 -0.001 0.000 0.271 98 G C 0.673 175.648 174.900 0.126 0.000 1.189 98 G CA 0.065 45.241 45.100 0.127 0.000 0.859 98 G HN 0.727 nan 8.290 nan 0.000 0.542 99 G N 0.586 109.482 108.800 0.160 0.000 2.199 99 G HA2 0.162 4.122 3.960 -0.001 0.000 0.207 99 G HA3 0.162 4.122 3.960 -0.001 0.000 0.207 99 G C 0.463 175.449 174.900 0.144 0.000 1.564 99 G CA 0.748 45.932 45.100 0.140 0.000 1.023 99 G HN 0.956 nan 8.290 nan 0.000 0.445 100 D N -2.819 117.680 120.400 0.165 0.000 2.361 100 D HA 0.023 4.663 4.640 -0.001 0.000 0.239 100 D C 0.859 177.346 176.300 0.313 0.000 1.200 100 D CA -0.093 54.036 54.000 0.215 0.000 0.915 100 D CB 0.243 41.134 40.800 0.152 0.000 1.170 100 D HN 0.496 nan 8.370 nan 0.000 0.444 101 H N -0.916 118.305 119.070 0.252 0.000 2.553 101 H HA -0.015 4.540 4.556 -0.001 0.000 0.269 101 H C 1.363 176.844 175.328 0.255 0.000 1.011 101 H CA 0.236 56.414 56.048 0.217 0.000 1.150 101 H CB 0.403 30.279 29.762 0.190 0.000 1.339 101 H HN 0.508 nan 8.280 nan 0.000 0.604 102 S N -0.263 115.646 115.700 0.348 0.000 2.436 102 S HA -0.094 4.376 4.470 -0.001 0.000 0.228 102 S C 1.903 176.604 174.600 0.168 0.000 1.014 102 S CA 0.186 58.519 58.200 0.222 0.000 0.950 102 S CB -0.001 63.332 63.200 0.222 0.000 0.784 102 S HN 0.274 nan 8.310 nan 0.000 0.504 103 M N 1.848 121.561 119.600 0.187 0.000 2.629 103 M HA 0.201 4.681 4.480 -0.001 0.000 0.257 103 M C 2.276 178.694 176.300 0.196 0.000 1.071 103 M CA 0.675 56.049 55.300 0.124 0.000 1.077 103 M CB -1.938 30.736 32.600 0.123 0.000 1.423 103 M HN 0.581 nan 8.290 nan 0.000 0.508 104 A N 1.040 124.011 122.820 0.251 0.000 1.908 104 A HA -0.158 4.162 4.320 -0.001 0.000 0.218 104 A C 2.229 179.963 177.584 0.251 0.000 1.181 104 A CA 1.311 53.527 52.037 0.297 0.000 0.627 104 A CB -0.675 18.538 19.000 0.355 0.000 0.818 104 A HN 0.463 nan 8.150 nan 0.000 0.445 105 I N -0.344 120.345 120.570 0.198 0.000 2.091 105 I HA -0.330 3.840 4.170 -0.001 0.000 0.240 105 I C 2.677 178.937 176.117 0.238 0.000 1.046 105 I CA 1.661 63.064 61.300 0.171 0.000 1.306 105 I CB -0.865 37.212 38.000 0.128 0.000 1.018 105 I HN 0.419 nan 8.210 nan 0.000 0.404 106 G N -0.891 108.074 108.800 0.275 0.000 2.421 106 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.217 106 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.217 106 G C 1.750 176.785 174.900 0.224 0.000 1.143 106 G CA 0.872 46.159 45.100 0.311 0.000 0.784 106 G HN 0.386 nan 8.290 nan 0.000 0.541 107 S N -0.010 115.816 115.700 0.210 0.000 2.368 107 S HA -0.015 4.454 4.470 -0.001 0.000 0.225 107 S C 2.345 177.065 174.600 0.201 0.000 1.030 107 S CA 0.971 59.308 58.200 0.229 0.000 0.999 107 S CB -0.212 63.165 63.200 0.296 0.000 0.844 107 S HN 0.360 nan 8.310 nan 0.000 0.459 108 I N 0.517 121.147 120.570 0.101 0.000 2.339 108 I HA -0.061 4.109 4.170 -0.001 0.000 0.245 108 I C 2.538 178.690 176.117 0.058 0.000 1.096 108 I CA 0.754 61.991 61.300 -0.105 0.000 1.408 108 I CB -0.494 37.426 38.000 -0.133 0.000 1.092 108 I HN 0.242 nan 8.210 nan 0.000 0.423 109 S N 0.994 116.772 115.700 0.129 0.000 2.387 109 S HA -0.185 4.285 4.470 -0.001 0.000 0.230 109 S C 2.040 176.758 174.600 0.198 0.000 1.035 109 S CA 1.606 59.909 58.200 0.171 0.000 1.014 109 S CB -0.692 62.668 63.200 0.266 0.000 0.836 109 S HN 0.667 nan 8.310 nan 0.000 0.466 110 G N -0.238 108.686 108.800 0.206 0.000 2.403 110 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.216 110 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.216 110 G C 1.104 176.128 174.900 0.207 0.000 1.154 110 G CA 0.647 45.853 45.100 0.177 0.000 0.784 110 G HN 0.647 nan 8.290 nan 0.000 0.538 111 H N 0.420 119.550 119.070 0.100 0.000 2.357 111 H HA 0.074 4.630 4.556 -0.001 0.000 0.301 111 H C 2.732 178.133 175.328 0.122 0.000 1.082 111 H CA 0.744 56.870 56.048 0.130 0.000 1.342 111 H CB 0.180 30.014 29.762 0.120 0.000 1.389 111 H HN 0.350 nan 8.280 nan 0.000 0.511 112 A N 0.830 123.724 122.820 0.122 0.000 2.172 112 A HA -0.090 4.229 4.320 -0.001 0.000 0.216 112 A C 2.301 179.917 177.584 0.054 0.000 1.154 112 A CA 0.635 52.691 52.037 0.032 0.000 0.701 112 A CB -0.297 18.710 19.000 0.012 0.000 0.789 112 A HN 0.429 nan 8.150 nan 0.000 0.465 113 R N -0.893 119.658 120.500 0.085 0.000 2.073 113 R HA -0.047 4.293 4.340 -0.001 0.000 0.229 113 R C 1.825 178.132 176.300 0.011 0.000 1.120 113 R CA 1.532 57.667 56.100 0.057 0.000 0.967 113 R CB -0.292 30.054 30.300 0.077 0.000 0.862 113 R HN 0.403 nan 8.270 nan 0.000 0.436 114 V N -0.266 119.653 119.914 0.008 0.000 2.599 114 V HA -0.071 4.048 4.120 -0.001 0.000 0.245 114 V C 0.631 176.498 176.094 -0.379 0.000 1.046 114 V CA 1.089 63.295 62.300 -0.156 0.000 1.065 114 V CB -0.183 31.572 31.823 -0.113 0.000 0.703 114 V HN 0.323 nan 8.190 nan 0.000 0.464 115 H N 0.451 119.553 119.070 0.054 0.000 2.448 115 H HA 0.249 4.805 4.556 -0.001 0.000 0.237 115 H C -1.883 173.408 175.328 -0.062 0.000 1.391 115 H CA -1.551 54.493 56.048 -0.007 0.000 1.477 115 H CB 1.136 30.885 29.762 -0.021 0.000 1.520 115 H HN 0.247 nan 8.280 nan 0.000 0.502 116 P HA -0.148 nan 4.420 nan 0.000 0.221 116 P C 0.945 178.246 177.300 0.003 0.000 1.145 116 P CA 1.124 64.230 63.100 0.010 0.000 0.795 116 P CB 0.377 32.081 31.700 0.006 0.000 0.775 117 D N -0.131 120.279 120.400 0.018 0.000 2.340 117 D HA -0.013 4.627 4.640 -0.001 0.000 0.220 117 D C 1.128 177.423 176.300 -0.008 0.000 1.039 117 D CA -0.175 53.828 54.000 0.006 0.000 0.866 117 D CB -0.842 39.967 40.800 0.016 0.000 0.913 117 D HN 0.105 nan 8.370 nan 0.000 0.523 118 L N 1.098 122.302 121.223 -0.031 0.000 2.453 118 L HA 0.138 4.478 4.340 -0.001 0.000 0.274 118 L C 0.235 177.094 176.870 -0.020 0.000 1.270 118 L CA -1.287 53.513 54.840 -0.066 0.000 0.822 118 L CB -0.485 41.443 42.059 -0.220 0.000 1.091 118 L HN 0.285 nan 8.230 nan 0.000 0.546 119 C N -1.341 117.972 119.300 0.022 0.000 3.080 119 C HA 0.948 5.408 4.460 -0.001 0.000 0.307 119 C C -0.366 174.704 174.990 0.134 0.000 1.311 119 C CA -0.847 58.211 59.018 0.067 0.000 1.533 119 C CB 1.090 28.878 27.740 0.081 0.000 1.970 119 C HN 0.855 nan 8.230 nan 0.000 0.467 120 V N 1.993 121.993 119.914 0.144 0.000 2.577 120 V HA 0.494 4.614 4.120 -0.001 0.000 0.303 120 V C -0.419 175.791 176.094 0.194 0.000 1.042 120 V CA -0.266 62.166 62.300 0.220 0.000 0.872 120 V CB 1.536 33.495 31.823 0.226 0.000 0.998 120 V HN 0.835 nan 8.190 nan 0.000 0.423 121 I N 4.389 125.091 120.570 0.220 0.000 2.328 121 I HA 0.306 4.475 4.170 -0.001 0.000 0.287 121 I C -0.693 175.556 176.117 0.220 0.000 1.012 121 I CA -0.200 61.199 61.300 0.165 0.000 1.195 121 I CB 1.132 39.199 38.000 0.111 0.000 1.350 121 I HN 0.637 nan 8.210 nan 0.000 0.464 122 W N 8.030 129.327 121.300 -0.004 0.000 2.291 122 W HA 0.480 5.139 4.660 -0.001 0.000 0.312 122 W C -1.469 175.087 176.519 0.061 0.000 1.061 122 W CA -0.522 56.863 57.345 0.067 0.000 1.296 122 W CB 1.618 31.108 29.460 0.050 0.000 1.223 122 W HN 0.102 nan 8.180 nan 0.000 0.421 123 V N 7.033 126.836 119.914 -0.186 0.000 2.294 123 V HA 0.256 4.376 4.120 -0.001 0.000 0.272 123 V C -0.089 175.746 176.094 -0.432 0.000 1.027 123 V CA -0.079 61.990 62.300 -0.385 0.000 0.823 123 V CB 0.989 32.242 31.823 -0.951 0.000 1.030 123 V HN 0.496 nan 8.190 nan 0.000 0.457 124 D N 3.306 123.641 120.400 -0.108 0.000 2.643 124 D HA 0.537 5.176 4.640 -0.001 0.000 0.283 124 D C 0.337 176.611 176.300 -0.044 0.000 1.242 124 D CA -0.072 53.908 54.000 -0.034 0.000 0.863 124 D CB 2.877 43.816 40.800 0.232 0.000 1.382 124 D HN 0.349 nan 8.370 nan 0.000 0.444 125 A N 0.481 123.188 122.820 -0.188 0.000 2.267 125 A HA 0.199 4.518 4.320 -0.001 0.000 0.213 125 A C 0.053 177.358 177.584 -0.465 0.000 1.192 125 A CA 0.633 52.464 52.037 -0.345 0.000 0.851 125 A CB -0.243 18.488 19.000 -0.448 0.000 0.881 125 A HN 0.513 nan 8.150 nan 0.000 0.494 126 H N -2.347 116.748 119.070 0.041 0.000 2.670 126 H HA 0.438 4.993 4.556 -0.000 0.000 0.361 126 H C 1.202 176.512 175.328 -0.030 0.000 1.169 126 H CA 0.043 56.087 56.048 -0.007 0.000 1.198 126 H CB 1.284 31.057 29.762 0.018 0.000 1.700 126 H HN 0.102 nan 8.280 nan 0.000 0.542 127 T N -2.701 111.789 114.554 -0.106 0.000 3.067 127 T HA -0.026 4.323 4.350 -0.001 0.000 0.257 127 T C 0.059 174.637 174.700 -0.203 0.000 1.105 127 T CA 0.153 61.949 62.100 -0.506 0.000 1.104 127 T CB -0.200 68.317 68.868 -0.585 0.000 0.925 127 T HN 0.678 nan 8.240 nan 0.000 0.498 128 D N 0.805 121.196 120.400 -0.014 0.000 2.740 128 D HA -0.156 4.483 4.640 -0.001 0.000 0.231 128 D C -0.107 176.125 176.300 -0.113 0.000 1.194 128 D CA 0.391 54.381 54.000 -0.017 0.000 0.673 128 D CB -1.323 39.568 40.800 0.152 0.000 0.995 128 D HN 0.585 nan 8.370 nan 0.000 0.411 129 I N -0.129 120.376 120.570 -0.109 0.000 3.171 129 I HA 0.013 4.182 4.170 -0.001 0.000 0.329 129 I C -0.346 175.711 176.117 -0.101 0.000 1.522 129 I CA -0.320 60.914 61.300 -0.111 0.000 0.948 129 I CB 0.167 38.110 38.000 -0.094 0.000 1.527 129 I HN -0.139 nan 8.210 nan 0.000 0.547 130 N N 2.217 120.861 118.700 -0.094 0.000 2.458 130 N HA 0.190 4.929 4.740 -0.001 0.000 0.270 130 N C 0.025 175.427 175.510 -0.180 0.000 1.102 130 N CA 0.183 53.174 53.050 -0.099 0.000 0.967 130 N CB 1.463 39.912 38.487 -0.065 0.000 1.078 130 N HN 0.286 nan 8.380 nan 0.000 0.471 131 T N -0.132 114.282 114.554 -0.234 0.000 2.910 131 T HA 0.273 4.623 4.350 -0.001 0.000 0.293 131 T C -1.828 172.687 174.700 -0.309 0.000 1.015 131 T CA -1.622 60.187 62.100 -0.484 0.000 1.094 131 T CB 1.506 70.167 68.868 -0.345 0.000 0.968 131 T HN 0.172 nan 8.240 nan 0.000 0.521 132 P HA -0.035 nan 4.420 nan 0.000 0.225 132 P C 0.885 178.193 177.300 0.014 0.000 1.141 132 P CA 0.879 63.936 63.100 -0.072 0.000 0.774 132 P CB -0.100 31.623 31.700 0.039 0.000 0.760 133 L N -3.169 118.047 121.223 -0.011 0.000 2.463 133 L HA 0.093 4.433 4.340 -0.001 0.000 0.219 133 L C 2.053 178.921 176.870 -0.004 0.000 1.088 133 L CA 1.015 55.868 54.840 0.022 0.000 0.849 133 L CB -0.467 41.623 42.059 0.052 0.000 1.012 133 L HN -0.048 nan 8.230 nan 0.000 0.468 134 T N -0.893 113.645 114.554 -0.027 0.000 3.023 134 T HA 0.057 4.407 4.350 -0.001 0.000 0.253 134 T C 0.896 175.584 174.700 -0.021 0.000 1.038 134 T CA 0.037 62.123 62.100 -0.024 0.000 0.962 134 T CB -0.101 68.752 68.868 -0.025 0.000 1.018 134 T HN 0.293 nan 8.240 nan 0.000 0.521 135 T N 0.260 114.802 114.554 -0.020 0.000 2.926 135 T HA 0.296 4.646 4.350 -0.001 0.000 0.307 135 T C 1.059 175.759 174.700 0.000 0.000 1.059 135 T CA -0.447 61.649 62.100 -0.008 0.000 1.122 135 T CB 1.363 70.234 68.868 0.005 0.000 0.972 135 T HN -0.002 nan 8.240 nan 0.000 0.545 136 S N 0.775 116.477 115.700 0.003 0.000 2.503 136 S HA 0.210 4.679 4.470 -0.001 0.000 0.215 136 S C 0.877 175.484 174.600 0.011 0.000 1.003 136 S CA -0.161 58.041 58.200 0.004 0.000 0.910 136 S CB 0.075 63.276 63.200 0.001 0.000 0.790 136 S HN 0.988 nan 8.310 nan 0.000 0.514 137 S N 0.134 115.845 115.700 0.018 0.000 2.538 137 S HA 0.628 5.098 4.470 -0.001 0.000 0.288 137 S C 0.334 174.956 174.600 0.037 0.000 1.108 137 S CA -0.619 57.597 58.200 0.026 0.000 0.971 137 S CB 1.598 64.816 63.200 0.031 0.000 1.041 137 S HN 0.130 nan 8.310 nan 0.000 0.483 138 G N 2.063 110.888 108.800 0.042 0.000 3.375 138 G HA2 0.111 4.071 3.960 -0.001 0.000 0.247 138 G HA3 0.111 4.071 3.960 -0.001 0.000 0.247 138 G C -0.096 174.843 174.900 0.065 0.000 1.343 138 G CA -0.504 44.631 45.100 0.059 0.000 1.368 138 G HN 0.675 nan 8.290 nan 0.000 0.549 139 N N 0.496 119.239 118.700 0.071 0.000 2.444 139 N HA 0.199 4.938 4.740 -0.001 0.000 0.271 139 N C 1.199 176.797 175.510 0.148 0.000 1.069 139 N CA -0.311 52.800 53.050 0.101 0.000 0.965 139 N CB 2.016 40.581 38.487 0.130 0.000 1.092 139 N HN 0.041 nan 8.380 nan 0.000 0.476 140 L N 1.611 122.908 121.223 0.124 0.000 2.395 140 L HA -0.072 4.268 4.340 -0.001 0.000 0.218 140 L C 1.904 178.873 176.870 0.164 0.000 1.130 140 L CA 0.670 55.559 54.840 0.081 0.000 0.826 140 L CB -0.348 41.720 42.059 0.015 0.000 0.941 140 L HN 0.703 nan 8.230 nan 0.000 0.451 141 H N -2.125 116.979 119.070 0.057 0.000 2.559 141 H HA 0.039 4.594 4.556 -0.001 0.000 0.273 141 H C 1.589 176.980 175.328 0.104 0.000 1.000 141 H CA 0.519 56.634 56.048 0.112 0.000 1.195 141 H CB -0.025 29.821 29.762 0.139 0.000 1.368 141 H HN 0.184 nan 8.280 nan 0.000 0.592 142 G N 0.104 108.899 108.800 -0.008 0.000 3.707 142 G HA2 0.125 4.085 3.960 -0.001 0.000 0.286 142 G HA3 0.125 4.085 3.960 -0.001 0.000 0.286 142 G C 0.428 175.302 174.900 -0.044 0.000 1.112 142 G CA -0.318 44.696 45.100 -0.144 0.000 0.861 142 G HN 0.509 nan 8.290 nan 0.000 0.534 143 Q N -1.041 118.757 119.800 -0.003 0.000 2.043 143 Q HA 0.070 4.410 4.340 -0.001 0.000 0.219 143 Q C -1.446 174.576 176.000 0.037 0.000 0.762 143 Q CA -0.612 55.193 55.803 0.003 0.000 0.943 143 Q CB 0.794 29.564 28.738 0.054 0.000 1.194 143 Q HN 0.144 nan 8.270 nan 0.000 0.447 144 P HA -0.276 nan 4.420 nan 0.000 0.222 144 P C 1.429 178.730 177.300 0.002 0.000 1.159 144 P CA 1.645 64.755 63.100 0.017 0.000 0.920 144 P CB 0.064 31.830 31.700 0.110 0.000 0.793 145 V N -0.677 119.142 119.914 -0.159 0.000 2.490 145 V HA -0.248 3.871 4.120 -0.001 0.000 0.250 145 V C 2.406 178.449 176.094 -0.086 0.000 1.061 145 V CA 2.034 64.203 62.300 -0.217 0.000 1.064 145 V CB -1.805 29.786 31.823 -0.386 0.000 0.670 145 V HN 0.141 nan 8.190 nan 0.000 0.461 146 A N -0.353 122.431 122.820 -0.060 0.000 1.972 146 A HA -0.139 4.180 4.320 -0.001 0.000 0.219 146 A C 1.909 179.424 177.584 -0.115 0.000 1.169 146 A CA 1.599 53.550 52.037 -0.144 0.000 0.635 146 A CB -0.622 18.157 19.000 -0.369 0.000 0.810 146 A HN 0.499 nan 8.150 nan 0.000 0.446 147 F N -0.568 119.301 119.950 -0.134 0.000 2.661 147 F HA 0.159 4.685 4.527 -0.001 0.000 0.298 147 F C 1.771 177.548 175.800 -0.039 0.000 1.137 147 F CA 0.526 58.500 58.000 -0.043 0.000 1.454 147 F CB -0.102 38.800 39.000 -0.162 0.000 1.103 147 F HN 0.097 nan 8.300 nan 0.000 0.577 148 L N -1.074 120.208 121.223 0.099 0.000 2.357 148 L HA 0.123 4.463 4.340 -0.001 0.000 0.211 148 L C 0.771 177.639 176.870 -0.003 0.000 1.075 148 L CA 0.069 54.929 54.840 0.032 0.000 0.830 148 L CB -0.006 42.057 42.059 0.008 0.000 0.996 148 L HN -0.099 nan 8.230 nan 0.000 0.467 149 L N 1.267 122.480 121.223 -0.016 0.000 2.462 149 L HA -0.031 4.308 4.340 -0.001 0.000 0.272 149 L C 1.286 178.145 176.870 -0.018 0.000 1.166 149 L CA 0.286 55.111 54.840 -0.025 0.000 0.880 149 L CB 0.918 42.958 42.059 -0.032 0.000 1.142 149 L HN 0.198 nan 8.230 nan 0.000 0.473 150 K N 2.204 122.589 120.400 -0.024 0.000 2.097 150 K HA -0.167 4.153 4.320 -0.001 0.000 0.205 150 K C 1.421 178.001 176.600 -0.032 0.000 1.050 150 K CA 1.295 57.565 56.287 -0.029 0.000 0.938 150 K CB 0.153 32.637 32.500 -0.027 0.000 0.718 150 K HN 0.528 nan 8.250 nan 0.000 0.442 151 E N 0.470 120.654 120.200 -0.027 0.000 2.338 151 E HA -0.106 4.244 4.350 -0.001 0.000 0.197 151 E C 0.606 177.193 176.600 -0.021 0.000 1.007 151 E CA 0.601 56.985 56.400 -0.027 0.000 0.849 151 E CB 0.124 29.808 29.700 -0.026 0.000 0.774 151 E HN 0.028 nan 8.360 nan 0.000 0.506 152 L N 0.372 121.590 121.223 -0.008 0.000 2.791 152 L HA 0.162 4.501 4.340 -0.001 0.000 0.239 152 L C 0.151 177.011 176.870 -0.016 0.000 1.203 152 L CA 0.112 54.970 54.840 0.031 0.000 1.002 152 L CB -0.093 42.015 42.059 0.082 0.000 1.295 152 L HN -0.179 nan 8.230 nan 0.000 0.504 153 K N 0.066 120.413 120.400 -0.088 0.000 2.316 153 K HA 0.451 4.770 4.320 -0.001 0.000 0.289 153 K C 1.118 177.576 176.600 -0.236 0.000 1.070 153 K CA 0.683 56.859 56.287 -0.185 0.000 0.928 153 K CB 0.176 32.600 32.500 -0.127 0.000 1.039 153 K HN 0.228 nan 8.250 nan 0.000 0.480 154 G N 3.793 112.339 108.800 -0.423 0.000 2.141 154 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.242 154 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.242 154 G C 0.525 175.264 174.900 -0.267 0.000 0.982 154 G CA -0.001 44.889 45.100 -0.350 0.000 0.662 154 G HN 0.618 nan 8.290 nan 0.000 0.527 155 K N -0.576 119.677 120.400 -0.246 0.000 2.404 155 K HA 0.339 4.659 4.320 -0.001 0.000 0.194 155 K C 0.553 177.200 176.600 0.079 0.000 1.023 155 K CA 0.752 57.023 56.287 -0.027 0.000 1.094 155 K CB 0.008 32.558 32.500 0.083 0.000 0.841 155 K HN 0.821 nan 8.250 nan 0.000 0.523 156 F N -0.236 119.661 119.950 -0.087 0.000 2.668 156 F HA 0.556 5.083 4.527 -0.000 0.000 0.309 156 F C -2.921 172.852 175.800 -0.045 0.000 1.117 156 F CA -2.869 55.089 58.000 -0.069 0.000 0.951 156 F CB 0.304 39.229 39.000 -0.124 0.000 1.323 156 F HN -0.266 nan 8.300 nan 0.000 0.451 157 P HA 0.102 nan 4.420 nan 0.000 0.272 157 P C -0.921 176.439 177.300 0.101 0.000 1.230 157 P CA -0.139 63.052 63.100 0.152 0.000 0.788 157 P CB 0.809 32.731 31.700 0.371 0.000 0.949 158 D N 0.741 121.146 120.400 0.007 0.000 2.401 158 D HA 0.103 4.742 4.640 -0.001 0.000 0.254 158 D C 0.066 176.228 176.300 -0.229 0.000 1.192 158 D CA 0.166 54.134 54.000 -0.053 0.000 0.885 158 D CB 0.912 41.695 40.800 -0.029 0.000 1.147 158 D HN 0.042 nan 8.370 nan 0.000 0.478 159 V N 5.230 125.070 119.914 -0.123 0.000 2.498 159 V HA 0.127 4.247 4.120 -0.001 0.000 0.279 159 V C -1.950 174.145 176.094 0.002 0.000 1.048 159 V CA -1.635 60.471 62.300 -0.324 0.000 0.967 159 V CB 1.137 33.035 31.823 0.126 0.000 0.988 159 V HN 0.348 nan 8.190 nan 0.000 0.473 160 P HA 0.137 nan 4.420 nan 0.000 0.255 160 P C 0.838 178.163 177.300 0.041 0.000 1.173 160 P CA 1.593 64.696 63.100 0.004 0.000 0.780 160 P CB 0.094 31.822 31.700 0.046 0.000 0.758 161 G N 2.121 110.904 108.800 -0.027 0.000 2.148 161 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.203 161 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.203 161 G C 0.272 174.869 174.900 -0.506 0.000 0.993 161 G CA -0.549 44.440 45.100 -0.186 0.000 0.661 161 G HN 0.440 nan 8.290 nan 0.000 0.518 162 F N 1.566 121.559 119.950 0.071 0.000 2.735 162 F HA 0.249 4.776 4.527 -0.000 0.000 0.308 162 F C 2.112 177.802 175.800 -0.185 0.000 1.112 162 F CA 0.545 58.457 58.000 -0.148 0.000 1.235 162 F CB 0.599 39.631 39.000 0.053 0.000 1.027 162 F HN 0.191 nan 8.300 nan 0.000 0.528 163 S N 0.712 116.422 115.700 0.016 0.000 2.356 163 S HA -0.220 4.249 4.470 -0.001 0.000 0.223 163 S C 1.945 176.562 174.600 0.028 0.000 1.032 163 S CA 1.248 59.476 58.200 0.046 0.000 1.005 163 S CB -1.002 62.251 63.200 0.088 0.000 0.867 163 S HN 0.696 nan 8.310 nan 0.000 0.449 164 W N 2.469 123.774 121.300 0.008 0.000 2.465 164 W HA 0.242 4.902 4.660 -0.001 0.000 0.268 164 W C -0.143 176.409 176.519 0.056 0.000 1.242 164 W CA -0.211 57.141 57.345 0.011 0.000 1.248 164 W CB -1.111 28.331 29.460 -0.029 0.000 1.118 164 W HN -0.007 nan 8.180 nan 0.000 0.587 165 V N 3.437 122.835 119.914 -0.860 0.000 2.521 165 V HA 0.103 4.223 4.120 -0.001 0.000 0.286 165 V C 0.247 176.203 176.094 -0.230 0.000 1.034 165 V CA 0.776 62.635 62.300 -0.736 0.000 1.045 165 V CB 0.842 32.308 31.823 -0.595 0.000 0.974 165 V HN -0.011 nan 8.190 nan 0.000 0.480 166 T N 7.294 121.771 114.554 -0.128 0.000 2.833 166 T HA 0.341 4.691 4.350 -0.001 0.000 0.297 166 T C -2.514 172.167 174.700 -0.032 0.000 1.015 166 T CA -1.166 60.906 62.100 -0.047 0.000 0.963 166 T CB 1.413 70.281 68.868 -0.001 0.000 0.955 166 T HN 0.431 nan 8.240 nan 0.000 0.449 167 P HA -0.010 nan 4.420 nan 0.000 0.253 167 P C 0.888 178.181 177.300 -0.013 0.000 1.159 167 P CA -0.029 63.060 63.100 -0.019 0.000 0.779 167 P CB -0.052 31.630 31.700 -0.029 0.000 0.745 168 C N 3.937 123.234 119.300 -0.006 0.000 2.791 168 C HA 0.352 4.811 4.460 -0.001 0.000 0.288 168 C C 0.920 175.903 174.990 -0.012 0.000 1.271 168 C CA -0.278 58.737 59.018 -0.004 0.000 1.726 168 C CB -0.733 27.011 27.740 0.007 0.000 2.145 168 C HN 0.520 nan 8.230 nan 0.000 0.572 169 I N 1.681 122.241 120.570 -0.017 0.000 2.740 169 I HA 0.680 4.849 4.170 -0.001 0.000 0.303 169 I C -0.353 175.750 176.117 -0.023 0.000 1.044 169 I CA -0.371 60.917 61.300 -0.021 0.000 1.064 169 I CB 1.697 39.684 38.000 -0.023 0.000 1.249 169 I HN 0.300 nan 8.210 nan 0.000 0.433 170 S N 3.859 119.546 115.700 -0.020 0.000 2.690 170 S HA 0.699 5.169 4.470 -0.001 0.000 0.291 170 S C 1.227 175.819 174.600 -0.014 0.000 1.138 170 S CA -0.100 58.088 58.200 -0.020 0.000 1.013 170 S CB 1.609 64.798 63.200 -0.019 0.000 1.053 170 S HN 1.158 nan 8.310 nan 0.000 0.539 171 A N 1.264 124.078 122.820 -0.011 0.000 1.997 171 A HA -0.130 4.190 4.320 -0.001 0.000 0.221 171 A C 1.919 179.530 177.584 0.046 0.000 1.172 171 A CA 1.900 53.938 52.037 0.003 0.000 0.645 171 A CB -0.894 18.107 19.000 0.001 0.000 0.813 171 A HN 0.737 nan 8.150 nan 0.000 0.454 172 K N 0.237 120.660 120.400 0.038 0.000 2.366 172 K HA -0.008 4.312 4.320 -0.001 0.000 0.198 172 K C 0.394 177.022 176.600 0.046 0.000 1.044 172 K CA 0.964 57.284 56.287 0.055 0.000 0.973 172 K CB 0.010 32.494 32.500 -0.026 0.000 0.767 172 K HN 0.492 nan 8.250 nan 0.000 0.475 173 D N -0.297 120.123 120.400 0.033 0.000 2.358 173 D HA 0.097 4.737 4.640 -0.001 0.000 0.224 173 D C -0.074 176.266 176.300 0.067 0.000 1.123 173 D CA 0.117 54.138 54.000 0.035 0.000 0.833 173 D CB 0.460 41.263 40.800 0.005 0.000 0.946 173 D HN 0.172 nan 8.370 nan 0.000 0.505 174 I N 0.264 120.881 120.570 0.078 0.000 2.769 174 I HA 0.319 4.489 4.170 -0.001 0.000 0.298 174 I C -1.660 174.449 176.117 -0.013 0.000 1.128 174 I CA -0.837 60.461 61.300 -0.003 0.000 1.031 174 I CB 2.487 40.393 38.000 -0.157 0.000 1.235 174 I HN -0.405 nan 8.210 nan 0.000 0.423 175 V N 6.907 126.795 119.914 -0.044 0.000 2.569 175 V HA 0.389 4.509 4.120 -0.001 0.000 0.301 175 V C -1.145 174.952 176.094 0.006 0.000 1.044 175 V CA -0.531 61.767 62.300 -0.004 0.000 0.874 175 V CB 1.686 33.572 31.823 0.104 0.000 1.002 175 V HN 0.521 nan 8.190 nan 0.000 0.424 176 Y N 4.597 125.034 120.300 0.229 0.000 2.335 176 Y HA 0.711 5.261 4.550 -0.001 0.000 0.323 176 Y C 0.308 176.359 175.900 0.252 0.000 1.224 176 Y CA -0.799 57.456 58.100 0.258 0.000 1.241 176 Y CB 1.323 39.921 38.460 0.229 0.000 1.235 176 Y HN 0.418 nan 8.280 nan 0.000 0.492 177 I N 0.719 121.501 120.570 0.354 0.000 2.644 177 I HA 0.440 4.610 4.170 -0.001 0.000 0.291 177 I C 0.405 176.580 176.117 0.097 0.000 1.180 177 I CA -0.286 61.123 61.300 0.181 0.000 1.040 177 I CB 2.286 40.291 38.000 0.009 0.000 1.255 177 I HN 0.757 nan 8.210 nan 0.000 0.422 178 G N 5.133 113.981 108.800 0.080 0.000 2.259 178 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.217 178 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.217 178 G C 0.326 175.218 174.900 -0.013 0.000 1.001 178 G CA -0.593 44.513 45.100 0.011 0.000 0.627 178 G HN 0.471 nan 8.290 nan 0.000 0.501 179 L N 0.960 122.180 121.223 -0.005 0.000 2.811 179 L HA 0.003 4.343 4.340 -0.001 0.000 0.304 179 L C 1.811 178.619 176.870 -0.104 0.000 1.227 179 L CA 1.897 56.679 54.840 -0.096 0.000 0.880 179 L CB 0.104 42.068 42.059 -0.159 0.000 1.169 179 L HN 0.777 nan 8.230 nan 0.000 0.498 180 R N 0.541 120.957 120.500 -0.139 0.000 2.435 180 R HA 0.146 4.485 4.340 -0.001 0.000 0.276 180 R C -0.528 175.708 176.300 -0.107 0.000 0.866 180 R CA -0.379 55.654 56.100 -0.110 0.000 1.085 180 R CB 0.275 30.522 30.300 -0.088 0.000 1.751 180 R HN 0.526 nan 8.270 nan 0.000 0.463 181 D N 1.454 121.782 120.400 -0.120 0.000 2.363 181 D HA 0.307 4.946 4.640 -0.001 0.000 0.258 181 D C -1.483 174.816 176.300 -0.002 0.000 1.259 181 D CA -0.375 53.602 54.000 -0.037 0.000 0.921 181 D CB 1.845 42.667 40.800 0.038 0.000 1.201 181 D HN 0.055 nan 8.370 nan 0.000 0.524 182 V N 3.694 123.577 119.914 -0.052 0.000 2.540 182 V HA 0.395 4.515 4.120 -0.001 0.000 0.302 182 V C 0.376 176.451 176.094 -0.032 0.000 1.035 182 V CA -0.938 61.331 62.300 -0.051 0.000 0.873 182 V CB 1.845 33.606 31.823 -0.104 0.000 0.992 182 V HN 0.445 nan 8.190 nan 0.000 0.428 183 D N 5.328 125.724 120.400 -0.008 0.000 2.356 183 D HA 0.173 4.813 4.640 -0.001 0.000 0.258 183 D C -1.699 174.614 176.300 0.022 0.000 1.279 183 D CA -1.004 52.996 54.000 -0.001 0.000 1.016 183 D CB 0.569 41.370 40.800 0.001 0.000 1.107 183 D HN 0.227 nan 8.370 nan 0.000 0.544 184 P HA -0.023 nan 4.420 nan 0.000 0.214 184 P C 1.511 178.866 177.300 0.092 0.000 1.162 184 P CA 1.374 64.505 63.100 0.052 0.000 0.871 184 P CB -0.091 31.616 31.700 0.012 0.000 0.783 185 G N 0.415 109.243 108.800 0.047 0.000 2.511 185 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.216 185 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.216 185 G C 1.422 176.384 174.900 0.102 0.000 1.218 185 G CA 0.961 46.096 45.100 0.058 0.000 0.788 185 G HN 0.265 nan 8.290 nan 0.000 0.560 186 E N -0.478 119.752 120.200 0.049 0.000 2.033 186 E HA -0.249 4.100 4.350 -0.001 0.000 0.199 186 E C 2.198 178.821 176.600 0.037 0.000 1.011 186 E CA 1.166 57.575 56.400 0.014 0.000 0.815 186 E CB -0.480 29.201 29.700 -0.032 0.000 0.755 186 E HN 0.611 nan 8.360 nan 0.000 0.451 187 H N -0.211 118.842 119.070 -0.028 0.000 2.353 187 H HA -0.227 4.329 4.556 -0.000 0.000 0.298 187 H C 2.129 177.478 175.328 0.035 0.000 1.103 187 H CA 1.917 57.943 56.048 -0.036 0.000 1.293 187 H CB -0.155 29.584 29.762 -0.038 0.000 1.372 187 H HN 0.221 nan 8.280 nan 0.000 0.501 188 Y N 1.539 121.791 120.300 -0.081 0.000 2.014 188 Y HA -0.294 4.256 4.550 -0.001 0.000 0.270 188 Y C 2.800 178.619 175.900 -0.136 0.000 1.145 188 Y CA 2.129 60.158 58.100 -0.118 0.000 1.106 188 Y CB -0.878 37.559 38.460 -0.038 0.000 0.968 188 Y HN 0.136 nan 8.280 nan 0.000 0.484 189 I N 0.797 121.315 120.570 -0.086 0.000 2.091 189 I HA -0.384 3.785 4.170 -0.001 0.000 0.240 189 I C 2.594 178.600 176.117 -0.186 0.000 1.046 189 I CA 2.595 63.801 61.300 -0.157 0.000 1.306 189 I CB -1.112 36.874 38.000 -0.024 0.000 1.018 189 I HN 0.522 nan 8.210 nan 0.000 0.404 190 I N -1.217 119.277 120.570 -0.127 0.000 2.700 190 I HA -0.197 3.973 4.170 -0.001 0.000 0.261 190 I C 2.208 178.269 176.117 -0.094 0.000 1.219 190 I CA 1.438 62.705 61.300 -0.055 0.000 1.463 190 I CB -0.265 37.746 38.000 0.018 0.000 1.092 190 I HN 0.130 nan 8.210 nan 0.000 0.452 191 K N 0.901 121.144 120.400 -0.261 0.000 2.202 191 K HA 0.104 4.424 4.320 -0.001 0.000 0.201 191 K C 2.073 178.520 176.600 -0.256 0.000 1.051 191 K CA 1.287 57.417 56.287 -0.261 0.000 0.977 191 K CB -0.450 31.803 32.500 -0.412 0.000 0.792 191 K HN 0.316 nan 8.250 nan 0.000 0.469 192 T N 1.989 116.312 114.554 -0.385 0.000 2.770 192 T HA -0.049 4.300 4.350 -0.001 0.000 0.263 192 T C 1.526 176.105 174.700 -0.202 0.000 1.039 192 T CA 0.875 62.757 62.100 -0.364 0.000 1.142 192 T CB -0.033 68.486 68.868 -0.582 0.000 0.868 192 T HN -0.061 nan 8.240 nan 0.000 0.435 193 L N 0.759 121.884 121.223 -0.165 0.000 2.610 193 L HA 0.318 4.657 4.340 -0.001 0.000 0.232 193 L C 1.719 178.554 176.870 -0.059 0.000 1.149 193 L CA 0.412 55.198 54.840 -0.090 0.000 0.872 193 L CB -1.277 40.744 42.059 -0.064 0.000 0.992 193 L HN 0.444 nan 8.230 nan 0.000 0.447 194 G N 0.586 109.343 108.800 -0.073 0.000 2.338 194 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.296 194 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.296 194 G C 0.371 175.251 174.900 -0.033 0.000 1.040 194 G CA 0.084 45.150 45.100 -0.057 0.000 1.004 194 G HN 0.319 nan 8.290 nan 0.000 0.509 195 I N -0.574 119.994 120.570 -0.004 0.000 2.519 195 I HA 0.258 4.427 4.170 -0.001 0.000 0.287 195 I C 0.770 176.844 176.117 -0.071 0.000 1.047 195 I CA -0.697 60.618 61.300 0.025 0.000 1.381 195 I CB 1.153 39.225 38.000 0.119 0.000 1.417 195 I HN 0.034 nan 8.210 nan 0.000 0.540 196 K N 6.555 126.846 120.400 -0.182 0.000 2.276 196 K HA 0.282 4.602 4.320 -0.001 0.000 0.285 196 K C -1.178 175.312 176.600 -0.184 0.000 1.062 196 K CA 0.012 56.027 56.287 -0.453 0.000 0.918 196 K CB 0.264 32.179 32.500 -0.974 0.000 1.055 196 K HN 0.391 nan 8.250 nan 0.000 0.477 197 Y N 1.414 121.614 120.300 -0.166 0.000 2.615 197 Y HA 0.687 5.237 4.550 -0.001 0.000 0.341 197 Y C -1.414 174.356 175.900 -0.217 0.000 1.089 197 Y CA -1.910 56.213 58.100 0.038 0.000 1.049 197 Y CB 1.001 39.544 38.460 0.138 0.000 1.296 197 Y HN 0.278 nan 8.280 nan 0.000 0.470 198 F N 1.775 121.926 119.950 0.335 0.000 2.809 198 F HA 0.475 5.001 4.527 -0.001 0.000 0.369 198 F C 0.173 176.082 175.800 0.183 0.000 1.225 198 F CA -0.816 57.307 58.000 0.205 0.000 1.201 198 F CB 1.188 40.228 39.000 0.066 0.000 1.527 198 F HN 0.704 nan 8.300 nan 0.000 0.565 199 S N 1.647 117.528 115.700 0.302 0.000 2.596 199 S HA 0.140 4.609 4.470 -0.001 0.000 0.260 199 S C 1.614 176.277 174.600 0.105 0.000 1.336 199 S CA -0.749 57.511 58.200 0.101 0.000 0.993 199 S CB 0.782 63.960 63.200 -0.036 0.000 0.923 199 S HN 0.452 nan 8.310 nan 0.000 0.567 200 M N 1.322 120.949 119.600 0.045 0.000 2.116 200 M HA -0.130 4.349 4.480 -0.001 0.000 0.255 200 M C 2.272 178.604 176.300 0.053 0.000 1.075 200 M CA 2.025 57.351 55.300 0.043 0.000 1.087 200 M CB -2.604 30.005 32.600 0.014 0.000 1.340 200 M HN 0.889 nan 8.290 nan 0.000 0.402 201 T N 0.065 114.644 114.554 0.042 0.000 2.699 201 T HA -0.174 4.176 4.350 -0.001 0.000 0.268 201 T C 1.731 176.471 174.700 0.066 0.000 1.036 201 T CA 1.693 63.818 62.100 0.042 0.000 1.147 201 T CB -0.169 68.718 68.868 0.032 0.000 0.862 201 T HN 0.340 nan 8.240 nan 0.000 0.446 202 E N 0.382 120.644 120.200 0.104 0.000 2.152 202 E HA -0.016 4.334 4.350 -0.001 0.000 0.192 202 E C 2.255 178.956 176.600 0.168 0.000 0.983 202 E CA 0.355 56.837 56.400 0.136 0.000 0.818 202 E CB -0.342 29.452 29.700 0.157 0.000 0.758 202 E HN 0.280 nan 8.360 nan 0.000 0.467 203 V N 1.468 121.470 119.914 0.147 0.000 2.548 203 V HA -0.194 3.926 4.120 -0.001 0.000 0.249 203 V C 1.350 177.476 176.094 0.054 0.000 1.055 203 V CA 1.644 64.001 62.300 0.095 0.000 1.065 203 V CB -0.377 31.485 31.823 0.065 0.000 0.681 203 V HN 0.221 nan 8.190 nan 0.000 0.462 204 D N 0.256 120.686 120.400 0.050 0.000 2.103 204 D HA -0.151 4.489 4.640 -0.001 0.000 0.199 204 D C 2.138 178.455 176.300 0.029 0.000 0.978 204 D CA 1.330 55.349 54.000 0.032 0.000 0.829 204 D CB -0.075 40.741 40.800 0.028 0.000 0.981 204 D HN 0.427 nan 8.370 nan 0.000 0.464 205 K N 0.659 121.083 120.400 0.040 0.000 2.025 205 K HA -0.067 4.252 4.320 -0.001 0.000 0.207 205 K C 2.140 178.762 176.600 0.036 0.000 1.049 205 K CA 0.860 57.167 56.287 0.035 0.000 0.933 205 K CB 0.006 32.528 32.500 0.037 0.000 0.714 205 K HN 0.093 nan 8.250 nan 0.000 0.438 206 L N -0.499 120.757 121.223 0.055 0.000 2.298 206 L HA 0.236 4.576 4.340 -0.001 0.000 0.209 206 L C 0.683 177.564 176.870 0.017 0.000 1.084 206 L CA 0.239 55.110 54.840 0.051 0.000 0.816 206 L CB 0.077 42.197 42.059 0.101 0.000 0.967 206 L HN 0.491 nan 8.230 nan 0.000 0.460 207 G N 0.472 109.274 108.800 0.003 0.000 2.907 207 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.686 207 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.686 207 G C 0.037 174.891 174.900 -0.077 0.000 1.115 207 G CA -0.293 44.780 45.100 -0.044 0.000 0.760 207 G HN -0.013 nan 8.290 nan 0.000 0.620 208 I N 2.413 122.910 120.570 -0.121 0.000 2.315 208 I HA -0.034 4.136 4.170 -0.001 0.000 0.251 208 I C 2.514 178.532 176.117 -0.165 0.000 1.125 208 I CA 3.216 64.431 61.300 -0.140 0.000 1.392 208 I CB -0.597 37.309 38.000 -0.157 0.000 1.065 208 I HN 0.966 nan 8.210 nan 0.000 0.424 209 G N -0.141 108.494 108.800 -0.274 0.000 2.421 209 G HA2 -0.358 3.602 3.960 -0.001 0.000 0.216 209 G HA3 -0.358 3.602 3.960 -0.001 0.000 0.216 209 G C 1.753 176.651 174.900 -0.004 0.000 1.171 209 G CA 1.023 46.015 45.100 -0.180 0.000 0.775 209 G HN 0.424 nan 8.290 nan 0.000 0.543 210 K N -0.029 120.354 120.400 -0.029 0.000 2.228 210 K HA 0.132 4.452 4.320 -0.001 0.000 0.202 210 K C 2.382 178.966 176.600 -0.027 0.000 1.051 210 K CA 0.623 56.913 56.287 0.005 0.000 0.960 210 K CB -0.168 32.346 32.500 0.023 0.000 0.743 210 K HN 0.153 nan 8.250 nan 0.000 0.458 211 V N 0.869 120.718 119.914 -0.107 0.000 2.358 211 V HA -0.232 3.887 4.120 -0.001 0.000 0.246 211 V C 2.259 178.055 176.094 -0.497 0.000 1.047 211 V CA 1.464 63.541 62.300 -0.370 0.000 1.035 211 V CB -0.387 31.178 31.823 -0.430 0.000 0.658 211 V HN 0.377 nan 8.190 nan 0.000 0.452 212 M N -0.594 118.827 119.600 -0.299 0.000 2.159 212 M HA -0.159 4.321 4.480 -0.001 0.000 0.263 212 M C 2.113 178.235 176.300 -0.297 0.000 1.063 212 M CA 1.462 56.516 55.300 -0.410 0.000 1.110 212 M CB -1.265 31.238 32.600 -0.162 0.000 1.374 212 M HN 0.409 nan 8.290 nan 0.000 0.411 213 E N 0.211 120.381 120.200 -0.050 0.000 2.118 213 E HA -0.197 4.153 4.350 -0.001 0.000 0.195 213 E C 1.732 178.372 176.600 0.067 0.000 0.992 213 E CA 1.191 57.634 56.400 0.073 0.000 0.804 213 E CB 0.104 29.853 29.700 0.081 0.000 0.741 213 E HN 0.590 nan 8.360 nan 0.000 0.458 214 E N -0.803 119.402 120.200 0.009 0.000 2.318 214 E HA -0.069 4.281 4.350 -0.001 0.000 0.193 214 E C 2.044 178.728 176.600 0.140 0.000 0.998 214 E CA 1.210 57.682 56.400 0.121 0.000 0.859 214 E CB 0.237 30.086 29.700 0.249 0.000 0.812 214 E HN 0.301 nan 8.360 nan 0.000 0.492 215 T N -1.148 113.355 114.554 -0.085 0.000 2.978 215 T HA -0.030 4.320 4.350 -0.001 0.000 0.262 215 T C 1.583 176.351 174.700 0.114 0.000 1.063 215 T CA 0.302 62.378 62.100 -0.040 0.000 1.140 215 T CB -0.246 68.416 68.868 -0.344 0.000 0.886 215 T HN -0.054 nan 8.240 nan 0.000 0.470 216 F N 2.915 122.900 119.950 0.059 0.000 2.407 216 F HA 0.178 4.705 4.527 -0.000 0.000 0.299 216 F C 2.797 178.635 175.800 0.064 0.000 1.097 216 F CA 0.216 58.246 58.000 0.049 0.000 1.422 216 F CB -0.601 38.408 39.000 0.014 0.000 1.067 216 F HN 0.406 nan 8.300 nan 0.000 0.539 217 S N -2.002 113.858 115.700 0.267 0.000 2.524 217 S HA -0.067 4.402 4.470 -0.001 0.000 0.216 217 S C 1.776 176.485 174.600 0.182 0.000 0.987 217 S CA -0.021 58.288 58.200 0.183 0.000 0.909 217 S CB -0.832 62.457 63.200 0.150 0.000 0.781 217 S HN 0.410 nan 8.310 nan 0.000 0.521 218 Y N 1.840 122.201 120.300 0.102 0.000 2.159 218 Y HA 0.354 4.904 4.550 -0.000 0.000 0.285 218 Y C 1.915 177.857 175.900 0.071 0.000 1.106 218 Y CA 0.902 59.049 58.100 0.078 0.000 1.095 218 Y CB -0.493 38.021 38.460 0.091 0.000 1.015 218 Y HN 0.222 nan 8.280 nan 0.000 0.491 219 L N -0.105 121.224 121.223 0.175 0.000 2.376 219 L HA -0.060 4.279 4.340 -0.001 0.000 0.219 219 L C 1.256 178.148 176.870 0.036 0.000 1.133 219 L CA 0.894 55.771 54.840 0.061 0.000 0.816 219 L CB -0.018 42.183 42.059 0.236 0.000 0.933 219 L HN 0.418 nan 8.230 nan 0.000 0.449 220 L N -2.793 118.476 121.223 0.077 0.000 2.878 220 L HA 0.221 4.560 4.340 -0.001 0.000 0.253 220 L C 2.204 179.084 176.870 0.017 0.000 1.135 220 L CA 0.398 55.265 54.840 0.044 0.000 0.943 220 L CB -0.027 42.068 42.059 0.060 0.000 1.307 220 L HN 0.136 nan 8.230 nan 0.000 0.545 221 G N 0.562 109.377 108.800 0.024 0.000 2.469 221 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.220 221 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.220 221 G C 1.686 176.580 174.900 -0.010 0.000 1.136 221 G CA 0.802 45.911 45.100 0.015 0.000 0.759 221 G HN 0.222 nan 8.290 nan 0.000 0.562 222 R N -0.807 119.675 120.500 -0.030 0.000 2.039 222 R HA 0.178 4.517 4.340 -0.001 0.000 0.218 222 R C 0.210 176.493 176.300 -0.027 0.000 1.220 222 R CA 0.553 56.633 56.100 -0.032 0.000 0.993 222 R CB 0.136 30.407 30.300 -0.048 0.000 0.881 222 R HN 0.035 nan 8.270 nan 0.000 0.450 223 K N 1.525 121.906 120.400 -0.031 0.000 2.221 223 K HA 0.263 4.583 4.320 -0.001 0.000 0.258 223 K C -0.995 175.592 176.600 -0.022 0.000 0.944 223 K CA -0.805 55.467 56.287 -0.024 0.000 0.823 223 K CB 1.985 34.471 32.500 -0.023 0.000 1.113 223 K HN -0.199 nan 8.250 nan 0.000 0.431 224 K N 3.076 123.463 120.400 -0.022 0.000 2.312 224 K HA 0.200 4.519 4.320 -0.001 0.000 0.287 224 K C 0.125 176.713 176.600 -0.020 0.000 1.062 224 K CA -0.208 56.063 56.287 -0.028 0.000 0.934 224 K CB 0.648 33.125 32.500 -0.038 0.000 1.027 224 K HN 0.542 nan 8.250 nan 0.000 0.478 225 R N 2.323 122.813 120.500 -0.017 0.000 2.836 225 R HA 0.572 4.912 4.340 -0.001 0.000 0.269 225 R C -2.858 173.431 176.300 -0.019 0.000 1.010 225 R CA -2.436 53.656 56.100 -0.014 0.000 0.930 225 R CB 0.227 30.524 30.300 -0.006 0.000 1.218 225 R HN 0.232 nan 8.270 nan 0.000 0.473 226 P HA 0.055 nan 4.420 nan 0.000 0.264 226 P C -0.540 176.779 177.300 0.031 0.000 1.183 226 P CA 0.386 63.457 63.100 -0.049 0.000 0.763 226 P CB 0.382 31.978 31.700 -0.173 0.000 0.807 227 I N 3.027 123.653 120.570 0.093 0.000 2.339 227 I HA 0.218 4.388 4.170 -0.001 0.000 0.290 227 I C 0.327 176.593 176.117 0.249 0.000 0.994 227 I CA -0.533 60.858 61.300 0.152 0.000 1.191 227 I CB 0.893 38.969 38.000 0.126 0.000 1.343 227 I HN 0.408 nan 8.210 nan 0.000 0.458 228 H N 6.777 125.966 119.070 0.199 0.000 2.581 228 H HA 0.425 4.980 4.556 -0.001 0.000 0.308 228 H C -1.188 174.260 175.328 0.201 0.000 1.040 228 H CA -0.681 55.529 56.048 0.270 0.000 1.231 228 H CB 1.211 31.175 29.762 0.336 0.000 1.396 228 H HN 0.432 nan 8.280 nan 0.000 0.467 229 L N 4.863 126.017 121.223 -0.116 0.000 2.259 229 L HA 0.353 4.693 4.340 -0.001 0.000 0.288 229 L C -0.508 176.315 176.870 -0.080 0.000 1.051 229 L CA 0.051 54.879 54.840 -0.022 0.000 0.824 229 L CB 0.938 43.000 42.059 0.005 0.000 1.206 229 L HN 0.559 nan 8.230 nan 0.000 0.429 230 S N 5.448 121.166 115.700 0.030 0.000 2.415 230 S HA 0.460 4.930 4.470 -0.001 0.000 0.313 230 S C -0.755 173.741 174.600 -0.173 0.000 1.067 230 S CA -0.413 57.758 58.200 -0.049 0.000 1.099 230 S CB -0.253 62.877 63.200 -0.115 0.000 0.991 230 S HN 0.457 nan 8.310 nan 0.000 0.491 231 F N 3.902 123.717 119.950 -0.226 0.000 2.450 231 F HA 0.770 5.296 4.527 -0.001 0.000 0.332 231 F C 0.098 175.702 175.800 -0.326 0.000 1.093 231 F CA -0.725 57.131 58.000 -0.240 0.000 1.003 231 F CB 1.630 40.529 39.000 -0.169 0.000 1.151 231 F HN 0.612 nan 8.300 nan 0.000 0.474 232 A N 4.241 127.043 122.820 -0.030 0.000 2.413 232 A HA 0.609 4.928 4.320 -0.001 0.000 0.307 232 A C -0.222 177.494 177.584 0.220 0.000 1.087 232 A CA -0.485 51.494 52.037 -0.097 0.000 0.750 232 A CB 1.461 20.248 19.000 -0.355 0.000 1.296 232 A HN 0.721 nan 8.150 nan 0.000 0.423 233 V N 0.704 120.694 119.914 0.128 0.000 2.407 233 V HA -0.116 4.004 4.120 -0.001 0.000 0.245 233 V C 1.890 178.070 176.094 0.143 0.000 1.041 233 V CA 2.656 65.064 62.300 0.180 0.000 1.040 233 V CB -0.669 31.214 31.823 0.101 0.000 0.671 233 V HN 1.083 nan 8.190 nan 0.000 0.455 234 D N 0.025 120.476 120.400 0.086 0.000 2.411 234 D HA -0.060 4.579 4.640 -0.001 0.000 0.226 234 D C 1.728 178.041 176.300 0.022 0.000 0.988 234 D CA 1.018 55.065 54.000 0.078 0.000 0.938 234 D CB -0.587 40.289 40.800 0.127 0.000 0.883 234 D HN 0.409 nan 8.370 nan 0.000 0.525 235 G N -0.404 108.397 108.800 0.002 0.000 2.572 235 G HA2 0.089 4.048 3.960 -0.001 0.000 0.216 235 G HA3 0.089 4.048 3.960 -0.001 0.000 0.216 235 G C 0.594 175.502 174.900 0.012 0.000 1.133 235 G CA -0.056 45.000 45.100 -0.075 0.000 0.791 235 G HN 0.278 nan 8.290 nan 0.000 0.538 236 L N 0.031 121.323 121.223 0.114 0.000 2.358 236 L HA 0.339 4.679 4.340 -0.001 0.000 0.268 236 L C 0.062 177.060 176.870 0.214 0.000 1.032 236 L CA -1.146 53.803 54.840 0.182 0.000 0.805 236 L CB 1.120 43.323 42.059 0.239 0.000 1.253 236 L HN -0.038 nan 8.230 nan 0.000 0.452 237 D N 1.269 121.857 120.400 0.313 0.000 2.449 237 D HA 0.004 4.643 4.640 -0.001 0.000 0.236 237 D C -1.805 174.588 176.300 0.156 0.000 1.149 237 D CA -1.094 53.029 54.000 0.206 0.000 0.878 237 D CB 1.771 42.691 40.800 0.200 0.000 1.198 237 D HN 0.210 nan 8.370 nan 0.000 0.446 238 P HA -0.114 nan 4.420 nan 0.000 0.221 238 P C 1.200 178.476 177.300 -0.041 0.000 1.145 238 P CA 0.558 63.675 63.100 0.028 0.000 0.795 238 P CB 0.268 31.973 31.700 0.009 0.000 0.775 239 V N -2.393 117.409 119.914 -0.187 0.000 3.383 239 V HA -0.144 3.976 4.120 -0.001 0.000 0.272 239 V C 1.280 177.089 176.094 -0.475 0.000 1.181 239 V CA 1.609 63.685 62.300 -0.374 0.000 1.171 239 V CB -1.331 30.152 31.823 -0.567 0.000 0.800 239 V HN 0.074 nan 8.190 nan 0.000 0.515 240 F N -0.375 119.603 119.950 0.047 0.000 2.581 240 F HA 0.168 4.695 4.527 -0.001 0.000 0.278 240 F C 1.492 177.333 175.800 0.068 0.000 1.000 240 F CA 0.640 58.680 58.000 0.067 0.000 1.230 240 F CB -0.067 39.012 39.000 0.132 0.000 1.008 240 F HN 0.112 nan 8.300 nan 0.000 0.695 241 T N -0.663 114.045 114.554 0.257 0.000 3.390 241 T HA 0.314 4.664 4.350 -0.001 0.000 0.351 241 T C -2.110 172.653 174.700 0.105 0.000 1.759 241 T CA -1.779 60.420 62.100 0.166 0.000 1.561 241 T CB 1.027 70.000 68.868 0.175 0.000 1.011 241 T HN -0.088 nan 8.240 nan 0.000 0.689 242 P HA 0.145 nan 4.420 nan 0.000 0.221 242 P C 0.862 178.188 177.300 0.044 0.000 1.155 242 P CA 0.248 63.373 63.100 0.042 0.000 0.812 242 P CB 0.005 31.715 31.700 0.017 0.000 0.801 243 A N 0.889 123.736 122.820 0.046 0.000 3.051 243 A HA 0.355 4.675 4.320 -0.001 0.000 0.257 243 A C 0.094 177.708 177.584 0.050 0.000 1.785 243 A CA 0.301 52.362 52.037 0.041 0.000 1.420 243 A CB -1.422 17.599 19.000 0.036 0.000 1.063 243 A HN 0.214 nan 8.150 nan 0.000 0.630 244 T N -1.941 112.647 114.554 0.056 0.000 2.896 244 T HA 0.545 4.895 4.350 -0.001 0.000 0.297 244 T C 1.225 175.968 174.700 0.071 0.000 1.108 244 T CA -0.041 62.101 62.100 0.070 0.000 1.004 244 T CB 1.755 70.677 68.868 0.089 0.000 1.159 244 T HN 0.303 nan 8.240 nan 0.000 0.499 245 G N 0.255 109.105 108.800 0.083 0.000 2.494 245 G HA2 0.140 4.099 3.960 -0.001 0.000 0.216 245 G HA3 0.140 4.099 3.960 -0.001 0.000 0.216 245 G C 0.550 175.512 174.900 0.104 0.000 1.140 245 G CA 0.212 45.359 45.100 0.079 0.000 0.801 245 G HN 0.716 nan 8.290 nan 0.000 0.536 246 T N 2.474 117.116 114.554 0.146 0.000 3.516 246 T HA 0.327 4.677 4.350 -0.001 0.000 0.245 246 T C -2.653 172.169 174.700 0.203 0.000 1.077 246 T CA -0.982 61.224 62.100 0.177 0.000 1.222 246 T CB 1.508 70.488 68.868 0.185 0.000 1.045 246 T HN 0.123 nan 8.240 nan 0.000 0.585 247 P HA 0.268 nan 4.420 nan 0.000 0.267 247 P C -0.685 176.659 177.300 0.074 0.000 1.200 247 P CA -0.072 63.082 63.100 0.091 0.000 0.772 247 P CB 1.091 32.829 31.700 0.063 0.000 0.855 248 V N 2.884 122.820 119.914 0.036 0.000 2.668 248 V HA 0.164 4.284 4.120 -0.001 0.000 0.304 248 V C 0.618 176.713 176.094 0.001 0.000 1.071 248 V CA -1.006 61.300 62.300 0.010 0.000 0.894 248 V CB 1.903 33.705 31.823 -0.035 0.000 1.008 248 V HN 0.548 nan 8.190 nan 0.000 0.425 249 V N 1.350 121.265 119.914 0.001 0.000 3.096 249 V HA 0.764 4.883 4.120 -0.001 0.000 0.306 249 V C 1.120 177.214 176.094 0.001 0.000 1.088 249 V CA 0.552 62.852 62.300 -0.000 0.000 1.129 249 V CB 0.580 32.400 31.823 -0.005 0.000 1.014 249 V HN 2.143 nan 8.190 nan 0.000 0.486 250 G N 1.629 110.435 108.800 0.011 0.000 2.326 250 G HA2 0.095 4.055 3.960 -0.001 0.000 0.286 250 G HA3 0.095 4.055 3.960 -0.001 0.000 0.286 250 G C 0.281 175.199 174.900 0.030 0.000 1.096 250 G CA 0.157 45.269 45.100 0.020 0.000 1.003 250 G HN 1.825 nan 8.290 nan 0.000 0.503 251 G N -1.221 107.615 108.800 0.060 0.000 2.753 251 G HA2 0.749 4.709 3.960 -0.001 0.000 0.285 251 G HA3 0.749 4.709 3.960 -0.001 0.000 0.285 251 G C 0.416 175.382 174.900 0.109 0.000 1.344 251 G CA -1.292 43.849 45.100 0.068 0.000 1.050 251 G HN 0.728 nan 8.290 nan 0.000 0.532 252 L N 0.975 122.250 121.223 0.086 0.000 2.485 252 L HA 0.238 4.578 4.340 -0.001 0.000 0.275 252 L C 1.335 178.270 176.870 0.108 0.000 1.207 252 L CA -0.252 54.631 54.840 0.070 0.000 0.855 252 L CB 0.964 43.039 42.059 0.028 0.000 1.114 252 L HN 0.529 nan 8.230 nan 0.000 0.485 253 S N 1.778 117.507 115.700 0.049 0.000 2.624 253 S HA 0.032 4.502 4.470 -0.001 0.000 0.263 253 S C 0.906 175.207 174.600 -0.499 0.000 1.287 253 S CA -0.275 57.871 58.200 -0.091 0.000 0.990 253 S CB 0.549 63.777 63.200 0.047 0.000 0.950 253 S HN 0.545 nan 8.310 nan 0.000 0.561 254 Y N 2.493 121.965 120.300 -1.380 0.000 2.274 254 Y HA -0.076 4.474 4.550 -0.001 0.000 0.290 254 Y C 2.348 178.023 175.900 -0.375 0.000 1.145 254 Y CA 1.855 59.422 58.100 -0.888 0.000 1.203 254 Y CB -0.114 37.780 38.460 -0.943 0.000 0.984 254 Y HN 0.707 nan 8.280 nan 0.000 0.533 255 R N 0.098 120.473 120.500 -0.207 0.000 2.075 255 R HA -0.121 4.219 4.340 -0.001 0.000 0.232 255 R C 2.167 178.409 176.300 -0.096 0.000 1.126 255 R CA 1.811 57.847 56.100 -0.107 0.000 0.963 255 R CB -0.235 30.058 30.300 -0.012 0.000 0.858 255 R HN 0.468 nan 8.270 nan 0.000 0.435 256 E N -0.339 119.809 120.200 -0.086 0.000 2.107 256 E HA -0.089 4.260 4.350 -0.001 0.000 0.191 256 E C 2.083 178.680 176.600 -0.004 0.000 0.982 256 E CA 0.930 57.317 56.400 -0.023 0.000 0.809 256 E CB -0.140 29.542 29.700 -0.029 0.000 0.756 256 E HN 0.461 nan 8.360 nan 0.000 0.459 257 G N 1.778 110.530 108.800 -0.082 0.000 2.491 257 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.218 257 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.218 257 G C 1.590 176.436 174.900 -0.090 0.000 1.180 257 G CA 0.630 45.714 45.100 -0.026 0.000 0.774 257 G HN 0.085 nan 8.290 nan 0.000 0.562 258 L N -1.116 119.954 121.223 -0.255 0.000 2.046 258 L HA -0.103 4.237 4.340 -0.001 0.000 0.208 258 L C 2.609 179.426 176.870 -0.089 0.000 1.077 258 L CA 1.407 56.102 54.840 -0.241 0.000 0.747 258 L CB -0.522 41.338 42.059 -0.331 0.000 0.896 258 L HN 0.301 nan 8.230 nan 0.000 0.432 259 Y N 0.801 121.027 120.300 -0.124 0.000 2.151 259 Y HA -0.299 4.251 4.550 0.000 0.000 0.284 259 Y C 2.405 178.281 175.900 -0.040 0.000 1.166 259 Y CA 1.627 59.687 58.100 -0.066 0.000 1.163 259 Y CB -0.173 38.251 38.460 -0.060 0.000 0.974 259 Y HN 0.050 nan 8.280 nan 0.000 0.511 260 I N -0.536 120.068 120.570 0.056 0.000 2.163 260 I HA -0.356 3.813 4.170 -0.001 0.000 0.243 260 I C 2.439 178.535 176.117 -0.036 0.000 1.085 260 I CA 2.033 63.334 61.300 0.001 0.000 1.347 260 I CB -0.824 37.210 38.000 0.057 0.000 1.044 260 I HN 0.361 nan 8.210 nan 0.000 0.408 261 T N -2.069 112.458 114.554 -0.046 0.000 2.904 261 T HA -0.105 4.244 4.350 -0.001 0.000 0.267 261 T C 1.603 176.243 174.700 -0.100 0.000 1.059 261 T CA 0.931 62.979 62.100 -0.088 0.000 1.137 261 T CB -0.380 68.380 68.868 -0.180 0.000 0.879 261 T HN 0.397 nan 8.240 nan 0.000 0.467 262 E N 0.823 120.937 120.200 -0.144 0.000 2.150 262 E HA -0.091 4.259 4.350 -0.001 0.000 0.193 262 E C 2.354 178.894 176.600 -0.101 0.000 0.985 262 E CA 0.835 57.162 56.400 -0.122 0.000 0.814 262 E CB -0.003 29.596 29.700 -0.168 0.000 0.752 262 E HN 0.482 nan 8.360 nan 0.000 0.466 263 E N 0.439 120.524 120.200 -0.192 0.000 2.216 263 E HA -0.049 4.301 4.350 -0.001 0.000 0.192 263 E C 2.015 178.689 176.600 0.123 0.000 0.988 263 E CA 0.447 56.811 56.400 -0.059 0.000 0.834 263 E CB 0.133 29.799 29.700 -0.057 0.000 0.772 263 E HN 0.360 nan 8.360 nan 0.000 0.479 264 I N 0.197 120.860 120.570 0.155 0.000 2.500 264 I HA -0.225 3.945 4.170 -0.001 0.000 0.252 264 I C 2.322 178.453 176.117 0.023 0.000 1.142 264 I CA 0.593 61.990 61.300 0.161 0.000 1.451 264 I CB -0.196 37.894 38.000 0.149 0.000 1.093 264 I HN 0.056 nan 8.210 nan 0.000 0.430 265 Y N 2.322 122.565 120.300 -0.096 0.000 2.242 265 Y HA -0.182 4.367 4.550 -0.001 0.000 0.291 265 Y C 2.266 178.126 175.900 -0.067 0.000 1.137 265 Y CA 1.452 59.498 58.100 -0.089 0.000 1.181 265 Y CB -0.266 38.136 38.460 -0.095 0.000 0.989 265 Y HN -0.054 nan 8.280 nan 0.000 0.527 266 K N -0.419 119.841 120.400 -0.234 0.000 2.281 266 K HA -0.137 4.183 4.320 -0.001 0.000 0.203 266 K C 1.948 178.344 176.600 -0.340 0.000 1.046 266 K CA 1.649 57.741 56.287 -0.326 0.000 0.938 266 K CB -0.298 32.104 32.500 -0.163 0.000 0.737 266 K HN 0.569 nan 8.250 nan 0.000 0.458 267 T N -2.901 111.448 114.554 -0.341 0.000 3.055 267 T HA 0.045 4.394 4.350 -0.001 0.000 0.265 267 T C 1.577 176.127 174.700 -0.251 0.000 1.111 267 T CA 0.642 62.530 62.100 -0.354 0.000 1.118 267 T CB -0.105 68.486 68.868 -0.462 0.000 0.909 267 T HN 0.316 nan 8.240 nan 0.000 0.501 268 G N 1.256 109.906 108.800 -0.251 0.000 2.200 268 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.267 268 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.267 268 G C 0.558 175.413 174.900 -0.076 0.000 0.993 268 G CA 0.707 45.708 45.100 -0.166 0.000 0.701 268 G HN 0.601 nan 8.290 nan 0.000 0.524 269 L N -0.778 120.395 121.223 -0.084 0.000 2.693 269 L HA 0.411 4.751 4.340 -0.001 0.000 0.235 269 L C 1.197 178.076 176.870 0.014 0.000 1.127 269 L CA -0.641 54.173 54.840 -0.043 0.000 0.914 269 L CB 0.306 42.319 42.059 -0.077 0.000 1.193 269 L HN 0.271 nan 8.230 nan 0.000 0.502 270 L N -0.609 120.637 121.223 0.038 0.000 2.513 270 L HA -0.023 4.317 4.340 -0.001 0.000 0.272 270 L C 1.050 177.992 176.870 0.120 0.000 1.187 270 L CA 0.964 55.849 54.840 0.075 0.000 0.895 270 L CB 1.167 43.253 42.059 0.046 0.000 1.147 270 L HN -0.053 nan 8.230 nan 0.000 0.483 271 S N 2.313 118.103 115.700 0.151 0.000 2.741 271 S HA 0.467 4.937 4.470 -0.001 0.000 0.245 271 S C 0.386 175.017 174.600 0.051 0.000 1.083 271 S CA 0.315 58.615 58.200 0.167 0.000 0.873 271 S CB 0.133 63.505 63.200 0.287 0.000 0.814 271 S HN 0.849 nan 8.310 nan 0.000 0.476 272 G N 1.183 110.034 108.800 0.086 0.000 2.591 272 G HA2 0.665 4.625 3.960 -0.001 0.000 0.306 272 G HA3 0.665 4.625 3.960 -0.001 0.000 0.306 272 G C -1.945 172.786 174.900 -0.282 0.000 1.334 272 G CA -0.408 44.608 45.100 -0.139 0.000 0.981 272 G HN 0.334 nan 8.290 nan 0.000 0.491 273 L N 1.275 122.365 121.223 -0.221 0.000 2.422 273 L HA 0.591 4.930 4.340 -0.001 0.000 0.264 273 L C -1.555 175.246 176.870 -0.115 0.000 0.984 273 L CA -0.918 53.811 54.840 -0.186 0.000 0.819 273 L CB 2.662 44.682 42.059 -0.066 0.000 1.330 273 L HN 0.398 nan 8.230 nan 0.000 0.410 274 D N 5.252 125.603 120.400 -0.081 0.000 2.620 274 D HA 0.383 5.023 4.640 -0.001 0.000 0.252 274 D C -0.453 175.850 176.300 0.004 0.000 1.207 274 D CA -0.173 53.831 54.000 0.007 0.000 0.884 274 D CB 2.593 43.436 40.800 0.071 0.000 1.262 274 D HN 0.211 nan 8.370 nan 0.000 0.552 275 I N 3.581 124.148 120.570 -0.005 0.000 2.377 275 I HA 0.225 4.395 4.170 -0.001 0.000 0.282 275 I C 0.085 176.194 176.117 -0.012 0.000 1.091 275 I CA -0.267 61.013 61.300 -0.034 0.000 1.207 275 I CB -0.039 37.926 38.000 -0.057 0.000 1.429 275 I HN 0.174 nan 8.210 nan 0.000 0.491 276 M N 3.560 123.131 119.600 -0.049 0.000 2.649 276 M HA 0.404 4.883 4.480 -0.001 0.000 0.294 276 M C 1.047 177.311 176.300 -0.060 0.000 1.206 276 M CA -0.307 54.952 55.300 -0.069 0.000 0.928 276 M CB 0.764 33.244 32.600 -0.201 0.000 1.571 276 M HN 0.296 nan 8.290 nan 0.000 0.501 277 E N -1.153 119.044 120.200 -0.005 0.000 3.253 277 E HA -0.141 4.209 4.350 -0.001 0.000 0.284 277 E C -0.640 175.988 176.600 0.047 0.000 0.958 277 E CA 0.405 56.830 56.400 0.040 0.000 0.917 277 E CB -2.091 27.632 29.700 0.038 0.000 1.466 277 E HN 0.520 nan 8.360 nan 0.000 0.455 278 V N 2.338 122.275 119.914 0.039 0.000 2.403 278 V HA 0.051 4.170 4.120 -0.001 0.000 0.265 278 V C 0.772 176.890 176.094 0.040 0.000 1.034 278 V CA 0.098 62.422 62.300 0.040 0.000 1.036 278 V CB 0.618 32.459 31.823 0.030 0.000 1.032 278 V HN 0.124 nan 8.190 nan 0.000 0.478 279 N N 7.475 126.199 118.700 0.040 0.000 2.501 279 N HA 0.340 5.079 4.740 -0.001 0.000 0.245 279 N C -1.929 173.597 175.510 0.027 0.000 0.974 279 N CA -2.012 51.057 53.050 0.032 0.000 0.941 279 N CB 2.449 40.955 38.487 0.031 0.000 1.122 279 N HN 0.185 nan 8.380 nan 0.000 0.507 280 P HA -0.092 nan 4.420 nan 0.000 0.216 280 P C 1.172 178.481 177.300 0.016 0.000 1.153 280 P CA 1.608 64.720 63.100 0.020 0.000 0.848 280 P CB 0.121 31.833 31.700 0.019 0.000 0.787 281 T N -3.323 111.239 114.554 0.013 0.000 3.098 281 T HA -0.024 4.326 4.350 -0.001 0.000 0.266 281 T C 1.369 176.075 174.700 0.009 0.000 1.145 281 T CA 0.728 62.833 62.100 0.009 0.000 1.092 281 T CB -1.092 67.779 68.868 0.005 0.000 0.908 281 T HN 0.038 nan 8.240 nan 0.000 0.526 282 L N 1.040 122.271 121.223 0.013 0.000 2.629 282 L HA 0.395 4.734 4.340 -0.001 0.000 0.230 282 L C 1.395 178.275 176.870 0.016 0.000 1.151 282 L CA -0.566 54.283 54.840 0.015 0.000 0.924 282 L CB -0.169 41.902 42.059 0.021 0.000 1.137 282 L HN 0.356 nan 8.230 nan 0.000 0.457 283 G N -0.391 108.418 108.800 0.014 0.000 2.372 283 G HA2 0.168 4.128 3.960 -0.001 0.000 0.283 283 G HA3 0.168 4.128 3.960 -0.001 0.000 0.283 283 G C 0.519 175.424 174.900 0.007 0.000 1.177 283 G CA -0.404 44.703 45.100 0.012 0.000 0.842 283 G HN 0.129 nan 8.290 nan 0.000 0.503 284 K N -0.118 120.284 120.400 0.005 0.000 2.432 284 K HA 0.043 4.363 4.320 -0.001 0.000 0.196 284 K C 1.035 177.635 176.600 -0.001 0.000 1.038 284 K CA 0.999 57.287 56.287 0.001 0.000 0.986 284 K CB 0.155 32.654 32.500 -0.002 0.000 0.782 284 K HN 0.674 nan 8.250 nan 0.000 0.485 285 T N -4.212 110.342 114.554 -0.000 0.000 2.889 285 T HA 0.233 4.582 4.350 -0.001 0.000 0.315 285 T C -2.720 171.981 174.700 0.001 0.000 1.291 285 T CA -1.779 60.320 62.100 -0.001 0.000 1.028 285 T CB 1.972 70.837 68.868 -0.004 0.000 1.235 285 T HN -0.331 nan 8.240 nan 0.000 0.491 286 P HA -0.103 nan 4.420 nan 0.000 0.218 286 P C 1.351 178.653 177.300 0.003 0.000 1.146 286 P CA 1.307 64.408 63.100 0.003 0.000 0.813 286 P CB 0.182 31.883 31.700 0.002 0.000 0.778 287 E N 1.150 121.350 120.200 -0.000 0.000 2.031 287 E HA -0.231 4.119 4.350 -0.001 0.000 0.193 287 E C 1.760 178.361 176.600 0.001 0.000 0.994 287 E CA 1.655 58.054 56.400 -0.002 0.000 0.800 287 E CB -1.220 28.476 29.700 -0.007 0.000 0.752 287 E HN 0.235 nan 8.360 nan 0.000 0.447 288 E N 0.185 120.386 120.200 0.002 0.000 2.171 288 E HA -0.172 4.177 4.350 -0.001 0.000 0.197 288 E C 2.226 178.836 176.600 0.017 0.000 0.997 288 E CA 1.517 57.921 56.400 0.007 0.000 0.810 288 E CB -0.087 29.616 29.700 0.005 0.000 0.738 288 E HN 0.257 nan 8.360 nan 0.000 0.467 289 V N 1.077 121.000 119.914 0.015 0.000 2.323 289 V HA -0.194 3.926 4.120 -0.001 0.000 0.244 289 V C 2.364 178.469 176.094 0.019 0.000 1.041 289 V CA 1.958 64.269 62.300 0.018 0.000 1.025 289 V CB -0.766 31.066 31.823 0.014 0.000 0.656 289 V HN 0.257 nan 8.190 nan 0.000 0.451 290 T N -0.188 114.374 114.554 0.013 0.000 2.607 290 T HA -0.269 4.081 4.350 -0.001 0.000 0.267 290 T C 2.027 176.737 174.700 0.017 0.000 1.049 290 T CA 2.065 64.171 62.100 0.011 0.000 1.162 290 T CB -0.287 68.584 68.868 0.004 0.000 0.863 290 T HN 0.325 nan 8.240 nan 0.000 0.424 291 R N 0.210 120.720 120.500 0.017 0.000 2.154 291 R HA -0.196 4.144 4.340 -0.001 0.000 0.236 291 R C 2.639 178.972 176.300 0.055 0.000 1.121 291 R CA 2.409 58.526 56.100 0.028 0.000 0.915 291 R CB -0.961 29.356 30.300 0.029 0.000 0.856 291 R HN 0.378 nan 8.270 nan 0.000 0.431 292 T N 0.590 115.181 114.554 0.062 0.000 2.565 292 T HA -0.209 4.141 4.350 -0.001 0.000 0.265 292 T C 1.931 176.665 174.700 0.057 0.000 1.082 292 T CA 2.063 64.207 62.100 0.074 0.000 1.173 292 T CB -0.545 68.359 68.868 0.061 0.000 0.864 292 T HN 0.091 nan 8.240 nan 0.000 0.425 293 V N 2.334 122.270 119.914 0.037 0.000 2.250 293 V HA -0.274 3.845 4.120 -0.001 0.000 0.250 293 V C 2.483 178.591 176.094 0.024 0.000 1.060 293 V CA 2.093 64.407 62.300 0.024 0.000 1.030 293 V CB -0.884 30.951 31.823 0.019 0.000 0.643 293 V HN 0.421 nan 8.190 nan 0.000 0.445 294 N N 0.223 118.942 118.700 0.031 0.000 2.094 294 N HA -0.169 4.570 4.740 -0.001 0.000 0.191 294 N C 2.007 177.560 175.510 0.072 0.000 1.023 294 N CA 2.105 55.177 53.050 0.036 0.000 0.857 294 N CB -0.587 37.914 38.487 0.023 0.000 1.013 294 N HN 0.735 nan 8.380 nan 0.000 0.426 295 T N -2.583 112.039 114.554 0.113 0.000 3.067 295 T HA 0.227 4.577 4.350 -0.001 0.000 0.261 295 T C 1.715 176.428 174.700 0.023 0.000 1.110 295 T CA 0.811 63.036 62.100 0.210 0.000 1.113 295 T CB -0.086 68.985 68.868 0.338 0.000 0.917 295 T HN 0.136 nan 8.240 nan 0.000 0.499 296 A N 0.669 123.481 122.820 -0.015 0.000 1.970 296 A HA 0.296 4.616 4.320 -0.001 0.000 0.216 296 A C 2.450 179.968 177.584 -0.110 0.000 1.170 296 A CA 0.921 52.900 52.037 -0.097 0.000 0.645 296 A CB -0.600 18.369 19.000 -0.053 0.000 0.816 296 A HN 0.416 nan 8.150 nan 0.000 0.447 297 V N -0.246 119.637 119.914 -0.051 0.000 2.407 297 V HA -0.151 3.969 4.120 -0.001 0.000 0.245 297 V C 3.027 179.082 176.094 -0.065 0.000 1.041 297 V CA 1.671 63.944 62.300 -0.045 0.000 1.040 297 V CB -0.958 30.857 31.823 -0.013 0.000 0.671 297 V HN 0.572 nan 8.190 nan 0.000 0.455 298 A N -0.016 122.777 122.820 -0.045 0.000 1.877 298 A HA -0.176 4.144 4.320 -0.001 0.000 0.216 298 A C 2.209 179.687 177.584 -0.177 0.000 1.186 298 A CA 1.834 53.834 52.037 -0.061 0.000 0.620 298 A CB -0.599 18.428 19.000 0.046 0.000 0.822 298 A HN 0.480 nan 8.150 nan 0.000 0.443 299 L N -0.591 120.474 121.223 -0.263 0.000 2.012 299 L HA -0.216 4.124 4.340 -0.001 0.000 0.210 299 L C 2.855 179.515 176.870 -0.351 0.000 1.073 299 L CA 1.893 56.498 54.840 -0.391 0.000 0.748 299 L CB -1.166 40.519 42.059 -0.623 0.000 0.891 299 L HN 0.405 nan 8.230 nan 0.000 0.431 300 T N 0.491 114.878 114.554 -0.280 0.000 2.569 300 T HA -0.222 4.128 4.350 -0.001 0.000 0.263 300 T C 1.943 176.525 174.700 -0.196 0.000 1.074 300 T CA 1.452 63.421 62.100 -0.218 0.000 1.176 300 T CB -0.544 68.273 68.868 -0.085 0.000 0.863 300 T HN 0.192 nan 8.240 nan 0.000 0.410 301 L N 1.072 122.234 121.223 -0.102 0.000 2.137 301 L HA -0.185 4.155 4.340 -0.001 0.000 0.213 301 L C 2.843 179.609 176.870 -0.173 0.000 1.085 301 L CA 1.280 56.078 54.840 -0.070 0.000 0.760 301 L CB -0.731 41.294 42.059 -0.056 0.000 0.893 301 L HN 0.310 nan 8.230 nan 0.000 0.434 302 S N -1.093 114.468 115.700 -0.231 0.000 2.402 302 S HA -0.161 4.309 4.470 -0.001 0.000 0.229 302 S C 2.033 176.423 174.600 -0.351 0.000 1.021 302 S CA 1.079 59.121 58.200 -0.264 0.000 0.974 302 S CB -0.233 62.827 63.200 -0.234 0.000 0.800 302 S HN 0.526 nan 8.310 nan 0.000 0.484 303 C N 0.740 119.760 119.300 -0.466 0.000 2.437 303 C HA 0.138 4.598 4.460 -0.001 0.000 0.283 303 C C 0.899 175.400 174.990 -0.815 0.000 1.424 303 C CA 0.210 58.836 59.018 -0.654 0.000 1.782 303 C CB -1.623 25.541 27.740 -0.961 0.000 1.833 303 C HN 0.613 nan 8.230 nan 0.000 0.532 304 F N -0.092 119.647 119.950 -0.352 0.000 2.881 304 F HA 0.480 5.006 4.527 -0.000 0.000 0.343 304 F C 1.315 176.727 175.800 -0.646 0.000 1.233 304 F CA 0.310 58.022 58.000 -0.480 0.000 1.262 304 F CB -0.204 38.444 39.000 -0.587 0.000 0.980 304 F HN 0.219 nan 8.300 nan 0.000 0.506 305 G N -0.427 107.628 108.800 -1.241 0.000 2.561 305 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.203 305 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.203 305 G C 0.407 175.009 174.900 -0.497 0.000 1.101 305 G CA -0.299 44.119 45.100 -1.136 0.000 0.711 305 G HN 0.173 nan 8.290 nan 0.000 0.511 306 T N 3.445 117.827 114.554 -0.287 0.000 2.778 306 T HA 0.392 4.741 4.350 -0.001 0.000 0.282 306 T C 0.293 174.906 174.700 -0.145 0.000 0.983 306 T CA 0.888 62.893 62.100 -0.158 0.000 1.193 306 T CB 0.670 69.473 68.868 -0.109 0.000 0.938 306 T HN 0.513 nan 8.240 nan 0.000 0.523 307 K N 2.402 122.750 120.400 -0.087 0.000 2.156 307 K HA 0.372 4.692 4.320 -0.001 0.000 0.250 307 K C 1.209 177.794 176.600 -0.025 0.000 0.955 307 K CA -1.009 55.249 56.287 -0.048 0.000 0.855 307 K CB 1.539 34.031 32.500 -0.014 0.000 1.101 307 K HN 0.394 nan 8.250 nan 0.000 0.434 308 R N 1.194 121.689 120.500 -0.008 0.000 2.189 308 R HA -0.138 4.202 4.340 -0.001 0.000 0.218 308 R C 1.706 178.016 176.300 0.017 0.000 1.074 308 R CA 1.363 57.470 56.100 0.011 0.000 0.991 308 R CB 0.049 30.365 30.300 0.027 0.000 0.883 308 R HN 0.730 nan 8.270 nan 0.000 0.457 309 E N 0.141 120.351 120.200 0.017 0.000 2.158 309 E HA 0.048 4.398 4.350 -0.001 0.000 0.191 309 E C 0.684 177.292 176.600 0.014 0.000 0.982 309 E CA 0.736 57.148 56.400 0.021 0.000 0.823 309 E CB 0.235 29.951 29.700 0.028 0.000 0.766 309 E HN 0.186 nan 8.360 nan 0.000 0.468 310 G N -0.200 108.603 108.800 0.005 0.000 2.347 310 G HA2 0.141 4.101 3.960 -0.001 0.000 0.321 310 G HA3 0.141 4.101 3.960 -0.001 0.000 0.321 310 G C -1.905 172.988 174.900 -0.011 0.000 1.412 310 G CA -0.666 44.434 45.100 -0.000 0.000 0.990 310 G HN 0.164 nan 8.290 nan 0.000 0.637 311 N N 0.307 118.998 118.700 -0.015 0.000 2.425 311 N HA 0.575 5.315 4.740 -0.001 0.000 0.289 311 N C -0.743 174.767 175.510 0.001 0.000 1.074 311 N CA -0.983 52.043 53.050 -0.039 0.000 0.905 311 N CB 1.668 40.135 38.487 -0.033 0.000 1.586 311 N HN 0.803 nan 8.380 nan 0.000 0.490 312 H N -0.407 118.662 119.070 -0.002 0.000 2.690 312 H HA 0.483 5.038 4.556 -0.001 0.000 0.368 312 H C -1.086 174.324 175.328 0.138 0.000 1.150 312 H CA -0.942 55.120 56.048 0.023 0.000 1.174 312 H CB 1.772 31.489 29.762 -0.075 0.000 1.684 312 H HN 0.257 nan 8.280 nan 0.000 0.538 313 K N 2.939 123.582 120.400 0.404 0.000 2.339 313 K HA 0.216 4.536 4.320 -0.001 0.000 0.286 313 K C -2.385 174.391 176.600 0.295 0.000 1.050 313 K CA -1.443 54.998 56.287 0.258 0.000 0.956 313 K CB 0.451 33.074 32.500 0.204 0.000 0.990 313 K HN 0.403 nan 8.250 nan 0.000 0.475 314 P HA -0.043 nan 4.420 nan 0.000 0.267 314 P C -0.690 176.674 177.300 0.107 0.000 1.200 314 P CA 0.601 63.789 63.100 0.148 0.000 0.772 314 P CB 0.553 32.293 31.700 0.066 0.000 0.855 315 E N -1.829 118.429 120.200 0.097 0.000 4.028 315 E HA -0.160 4.189 4.350 -0.001 0.000 0.343 315 E C -0.473 176.122 176.600 -0.009 0.000 0.700 315 E CA 1.065 57.487 56.400 0.037 0.000 1.288 315 E CB -1.723 27.987 29.700 0.017 0.000 1.677 315 E HN 0.456 nan 8.360 nan 0.000 0.424 316 T N 1.325 115.866 114.554 -0.022 0.000 2.733 316 T HA 0.250 4.600 4.350 -0.001 0.000 0.294 316 T C -0.460 174.084 174.700 -0.259 0.000 0.956 316 T CA -0.422 61.551 62.100 -0.212 0.000 0.987 316 T CB 1.034 69.651 68.868 -0.418 0.000 0.920 316 T HN 0.094 nan 8.240 nan 0.000 0.470 317 D N 2.108 122.387 120.400 -0.203 0.000 2.422 317 D HA 0.137 4.777 4.640 -0.001 0.000 0.227 317 D C 0.264 176.470 176.300 -0.157 0.000 1.190 317 D CA -0.352 53.582 54.000 -0.109 0.000 0.905 317 D CB 0.214 40.978 40.800 -0.059 0.000 1.034 317 D HN 0.509 nan 8.370 nan 0.000 0.507 318 Y N 2.378 122.647 120.300 -0.050 0.000 2.680 318 Y HA 0.061 4.611 4.550 -0.000 0.000 0.303 318 Y C 0.720 176.602 175.900 -0.031 0.000 1.166 318 Y CA 0.292 58.369 58.100 -0.039 0.000 1.344 318 Y CB -0.046 38.383 38.460 -0.053 0.000 1.002 318 Y HN 0.334 nan 8.280 nan 0.000 0.537 319 L N 0.000 121.266 121.223 0.072 0.000 2.949 319 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 319 L CA 0.000 54.865 54.840 0.041 0.000 0.813 319 L CB 0.000 42.077 42.059 0.031 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502