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 3gvc_1_D DATA FIRST_RESID 21 DATA SEQUENCE SMNHPDLAGK VAIVTGAGAG IGLAVARRLA DEGCHVLCAD IDGDAADAAA DATA SEQUENCE TKIGCGAAAC RVDVSDEQQI IAMVDACVAA FGGVDKLVAN AGVVHLASLI DATA SEQUENCE DTTVEDFDRV IAINLRGAWL CTKHAAPRMI ERGGGAIVNL SSLAGQVAVG DATA SEQUENCE GTGAYGMSKA GIIQLSRITA AELRSSGIRS NTLLPAFVDT PMQQTAMAXX DATA SEQUENCE XXXXXXGGAR SMIARLQGRM AAPEEMAGIV VFLLSDDASM ITGTTQIADG DATA SEQUENCE GTIAALW 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.585 174.600 -0.026 0.000 1.055 21 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 21 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 22 M N 5.403 124.985 119.600 -0.030 0.000 2.395 22 M HA 0.492 4.973 4.480 0.002 0.000 0.307 22 M C -1.097 175.090 176.300 -0.190 0.000 1.091 22 M CA -0.539 54.702 55.300 -0.099 0.000 0.919 22 M CB 1.540 34.076 32.600 -0.105 0.000 1.662 22 M HN 0.841 nan 8.290 nan 0.000 0.440 23 N N 2.727 121.269 118.700 -0.263 0.000 2.466 23 N HA 0.419 5.160 4.740 0.002 0.000 0.294 23 N C -1.480 173.744 175.510 -0.477 0.000 1.129 23 N CA -0.678 52.226 53.050 -0.244 0.000 0.931 23 N CB 1.347 39.775 38.487 -0.099 0.000 1.193 23 N HN 0.691 nan 8.380 nan 0.000 0.500 24 H N 0.380 119.466 119.070 0.025 0.000 2.953 24 H HA 0.219 4.776 4.556 0.001 0.000 0.290 24 H C -1.795 173.538 175.328 0.008 0.000 1.113 24 H CA -1.265 54.800 56.048 0.028 0.000 1.454 24 H CB 2.155 31.942 29.762 0.041 0.000 1.525 24 H HN 0.532 nan 8.280 nan 0.000 0.505 25 P HA -0.130 nan 4.420 nan 0.000 0.223 25 P C 1.139 178.463 177.300 0.040 0.000 1.151 25 P CA 0.860 63.982 63.100 0.038 0.000 0.787 25 P CB 0.403 32.114 31.700 0.017 0.000 0.788 26 D N 0.454 120.887 120.400 0.056 0.000 2.263 26 D HA -0.137 4.504 4.640 0.002 0.000 0.208 26 D C 1.815 178.128 176.300 0.021 0.000 0.971 26 D CA 0.746 54.767 54.000 0.035 0.000 0.867 26 D CB -0.786 40.035 40.800 0.035 0.000 0.929 26 D HN 0.244 nan 8.370 nan 0.000 0.492 27 L N 0.636 121.878 121.223 0.031 0.000 2.240 27 L HA 0.085 4.426 4.340 0.002 0.000 0.211 27 L C 1.595 178.455 176.870 -0.017 0.000 1.106 27 L CA 0.153 54.995 54.840 0.002 0.000 0.793 27 L CB -0.443 41.621 42.059 0.009 0.000 0.927 27 L HN -0.036 nan 8.230 nan 0.000 0.446 28 A N 0.471 123.282 122.820 -0.014 0.000 2.548 28 A HA 0.349 4.670 4.320 0.002 0.000 0.247 28 A C 1.393 178.964 177.584 -0.022 0.000 1.067 28 A CA 0.786 52.800 52.037 -0.039 0.000 0.757 28 A CB -0.341 18.642 19.000 -0.028 0.000 0.996 28 A HN 0.591 nan 8.150 nan 0.000 0.504 29 G N 1.933 110.714 108.800 -0.032 0.000 2.217 29 G HA2 -0.205 3.756 3.960 0.002 0.000 0.246 29 G HA3 -0.205 3.756 3.960 0.002 0.000 0.246 29 G C 0.378 175.334 174.900 0.093 0.000 0.990 29 G CA 0.469 45.611 45.100 0.070 0.000 0.627 29 G HN 0.759 nan 8.290 nan 0.000 0.522 30 K N 0.288 120.706 120.400 0.030 0.000 2.107 30 K HA 0.629 4.950 4.320 0.002 0.000 0.251 30 K C 0.149 176.751 176.600 0.003 0.000 1.012 30 K CA -0.396 55.898 56.287 0.013 0.000 0.920 30 K CB 1.984 34.475 32.500 -0.015 0.000 1.033 30 K HN 0.208 nan 8.250 nan 0.000 0.478 31 V N 0.881 120.783 119.914 -0.020 0.000 2.448 31 V HA 0.521 4.642 4.120 0.002 0.000 0.295 31 V C -0.373 175.703 176.094 -0.031 0.000 1.025 31 V CA -0.996 61.266 62.300 -0.062 0.000 0.859 31 V CB 1.355 33.170 31.823 -0.013 0.000 0.988 31 V HN 0.840 nan 8.190 nan 0.000 0.431 32 A N 5.691 128.485 122.820 -0.043 0.000 2.356 32 A HA 0.882 5.203 4.320 0.002 0.000 0.310 32 A C -0.809 176.789 177.584 0.023 0.000 1.075 32 A CA -0.568 51.461 52.037 -0.012 0.000 0.746 32 A CB 0.978 19.960 19.000 -0.029 0.000 1.221 32 A HN 0.785 nan 8.150 nan 0.000 0.443 33 I N 2.434 123.023 120.570 0.032 0.000 2.315 33 I HA 0.331 4.502 4.170 0.002 0.000 0.291 33 I C -0.685 175.447 176.117 0.026 0.000 1.006 33 I CA -0.506 60.821 61.300 0.044 0.000 1.265 33 I CB 1.648 39.672 38.000 0.041 0.000 1.387 33 I HN 0.283 nan 8.210 nan 0.000 0.475 34 V N 5.566 125.498 119.914 0.030 0.000 2.326 34 V HA 0.235 4.356 4.120 0.002 0.000 0.281 34 V C 0.433 176.540 176.094 0.023 0.000 1.015 34 V CA -0.608 61.705 62.300 0.021 0.000 0.823 34 V CB 1.487 33.321 31.823 0.019 0.000 1.009 34 V HN 0.849 nan 8.190 nan 0.000 0.436 35 T N 1.055 115.620 114.554 0.018 0.000 2.904 35 T HA 0.544 4.895 4.350 0.002 0.000 0.290 35 T C 1.121 175.832 174.700 0.018 0.000 1.018 35 T CA 0.410 62.520 62.100 0.016 0.000 1.075 35 T CB 1.449 70.324 68.868 0.011 0.000 0.986 35 T HN 1.786 nan 8.240 nan 0.000 0.523 36 G N 0.733 109.544 108.800 0.019 0.000 2.198 36 G HA2 -0.106 3.855 3.960 0.002 0.000 0.260 36 G HA3 -0.106 3.855 3.960 0.002 0.000 0.260 36 G C 0.848 175.760 174.900 0.021 0.000 1.025 36 G CA 0.111 45.224 45.100 0.021 0.000 0.769 36 G HN 1.525 nan 8.290 nan 0.000 0.507 37 A N -0.396 122.437 122.820 0.021 0.000 2.206 37 A HA 0.469 4.790 4.320 0.002 0.000 0.211 37 A C 2.491 180.088 177.584 0.021 0.000 1.158 37 A CA 1.799 53.850 52.037 0.022 0.000 0.761 37 A CB -0.302 18.714 19.000 0.026 0.000 0.801 37 A HN 1.493 nan 8.150 nan 0.000 0.473 38 G N -1.070 107.742 108.800 0.020 0.000 2.484 38 G HA2 0.363 4.324 3.960 0.002 0.000 0.218 38 G HA3 0.363 4.324 3.960 0.002 0.000 0.218 38 G C 0.521 175.432 174.900 0.017 0.000 1.130 38 G CA 1.113 46.223 45.100 0.018 0.000 0.784 38 G HN 1.022 nan 8.290 nan 0.000 0.543 39 A N -2.607 120.224 122.820 0.018 0.000 2.568 39 A HA 0.765 5.086 4.320 0.002 0.000 0.291 39 A C 0.874 178.470 177.584 0.019 0.000 1.159 39 A CA 0.310 52.357 52.037 0.017 0.000 0.679 39 A CB 0.202 19.212 19.000 0.016 0.000 1.285 39 A HN 1.755 nan 8.150 nan 0.000 0.428 40 G N -0.333 108.478 108.800 0.019 0.000 2.602 40 G HA2 -0.269 3.692 3.960 0.002 0.000 0.306 40 G HA3 -0.269 3.692 3.960 0.002 0.000 0.306 40 G C 1.061 175.975 174.900 0.022 0.000 1.301 40 G CA 0.793 45.906 45.100 0.022 0.000 0.974 40 G HN 1.331 nan 8.290 nan 0.000 0.547 41 I N 1.514 122.099 120.570 0.025 0.000 2.151 41 I HA -0.171 4.000 4.170 0.002 0.000 0.243 41 I C 3.153 179.283 176.117 0.021 0.000 1.080 41 I CA 2.030 63.345 61.300 0.024 0.000 1.339 41 I CB -0.992 37.024 38.000 0.026 0.000 1.039 41 I HN 0.662 nan 8.210 nan 0.000 0.409 42 G N 1.242 110.055 108.800 0.022 0.000 2.476 42 G HA2 -0.294 3.667 3.960 0.002 0.000 0.218 42 G HA3 -0.294 3.667 3.960 0.002 0.000 0.218 42 G C 1.643 176.554 174.900 0.019 0.000 1.164 42 G CA 0.866 45.978 45.100 0.020 0.000 0.768 42 G HN 0.258 nan 8.290 nan 0.000 0.560 43 L N 1.495 122.729 121.223 0.019 0.000 1.989 43 L HA 0.078 4.419 4.340 0.002 0.000 0.211 43 L C 3.161 180.041 176.870 0.016 0.000 1.071 43 L CA 2.319 57.170 54.840 0.018 0.000 0.749 43 L CB -0.989 41.080 42.059 0.017 0.000 0.890 43 L HN 0.272 nan 8.230 nan 0.000 0.431 44 A N -0.992 121.838 122.820 0.017 0.000 1.884 44 A HA -0.248 4.073 4.320 0.002 0.000 0.219 44 A C 2.311 179.905 177.584 0.016 0.000 1.197 44 A CA 2.612 54.659 52.037 0.017 0.000 0.637 44 A CB -1.380 17.631 19.000 0.019 0.000 0.827 44 A HN 0.342 nan 8.150 nan 0.000 0.450 45 V N -0.332 119.591 119.914 0.016 0.000 2.332 45 V HA -0.270 3.851 4.120 0.002 0.000 0.248 45 V C 3.058 179.157 176.094 0.008 0.000 1.055 45 V CA 2.105 64.412 62.300 0.013 0.000 1.038 45 V CB -1.287 30.543 31.823 0.011 0.000 0.651 45 V HN 0.679 nan 8.190 nan 0.000 0.450 46 A N 0.245 123.071 122.820 0.010 0.000 1.858 46 A HA -0.258 4.063 4.320 0.002 0.000 0.216 46 A C 2.547 180.133 177.584 0.002 0.000 1.190 46 A CA 2.928 54.969 52.037 0.007 0.000 0.617 46 A CB -0.874 18.136 19.000 0.016 0.000 0.827 46 A HN 0.508 nan 8.150 nan 0.000 0.443 47 R N -0.191 120.312 120.500 0.006 0.000 2.096 47 R HA -0.191 4.150 4.340 0.002 0.000 0.240 47 R C 2.268 178.569 176.300 0.001 0.000 1.139 47 R CA 2.448 58.550 56.100 0.004 0.000 0.952 47 R CB -1.080 29.224 30.300 0.008 0.000 0.854 47 R HN 0.626 nan 8.270 nan 0.000 0.436 48 R N 0.460 120.964 120.500 0.007 0.000 2.062 48 R HA 0.109 4.450 4.340 0.002 0.000 0.231 48 R C 2.418 178.722 176.300 0.006 0.000 1.136 48 R CA 1.790 57.898 56.100 0.013 0.000 0.948 48 R CB -0.791 29.523 30.300 0.025 0.000 0.845 48 R HN 0.496 nan 8.270 nan 0.000 0.430 49 L N 0.118 121.338 121.223 -0.004 0.000 2.013 49 L HA -0.237 4.104 4.340 0.002 0.000 0.212 49 L C 2.489 179.333 176.870 -0.044 0.000 1.073 49 L CA 1.673 56.500 54.840 -0.021 0.000 0.753 49 L CB -0.738 41.303 42.059 -0.031 0.000 0.890 49 L HN 0.429 nan 8.230 nan 0.000 0.432 50 A N -0.169 122.622 122.820 -0.048 0.000 1.892 50 A HA -0.281 4.040 4.320 0.002 0.000 0.218 50 A C 1.840 179.387 177.584 -0.062 0.000 1.188 50 A CA 2.251 54.245 52.037 -0.071 0.000 0.631 50 A CB -0.676 18.295 19.000 -0.048 0.000 0.822 50 A HN 0.428 nan 8.150 nan 0.000 0.447 51 D N 0.037 120.418 120.400 -0.032 0.000 2.309 51 D HA -0.076 4.565 4.640 0.002 0.000 0.212 51 D C 1.197 177.486 176.300 -0.018 0.000 0.968 51 D CA 0.792 54.779 54.000 -0.022 0.000 0.882 51 D CB -0.173 40.624 40.800 -0.006 0.000 0.918 51 D HN 0.504 nan 8.370 nan 0.000 0.503 52 E N -0.263 119.928 120.200 -0.015 0.000 2.476 52 E HA 0.173 4.524 4.350 0.002 0.000 0.191 52 E C 1.225 177.800 176.600 -0.042 0.000 1.064 52 E CA 0.194 56.592 56.400 -0.003 0.000 0.866 52 E CB 0.299 30.019 29.700 0.034 0.000 0.952 52 E HN 0.258 nan 8.360 nan 0.000 0.492 53 G N 1.314 110.064 108.800 -0.084 0.000 2.137 53 G HA2 -0.286 3.675 3.960 0.002 0.000 0.237 53 G HA3 -0.286 3.675 3.960 0.002 0.000 0.237 53 G C 0.203 174.962 174.900 -0.234 0.000 1.002 53 G CA 0.203 45.217 45.100 -0.144 0.000 0.702 53 G HN 0.374 nan 8.290 nan 0.000 0.515 54 C N 1.200 120.376 119.300 -0.207 0.000 2.369 54 C HA 0.647 5.108 4.460 0.002 0.000 0.358 54 C C 0.923 175.712 174.990 -0.335 0.000 1.274 54 C CA -0.974 57.912 59.018 -0.220 0.000 1.935 54 C CB -0.491 27.178 27.740 -0.118 0.000 2.431 54 C HN 0.511 nan 8.230 nan 0.000 0.545 55 H N 2.597 121.473 119.070 -0.324 0.000 2.767 55 H HA 0.448 5.005 4.556 0.002 0.000 0.316 55 H C -0.043 174.942 175.328 -0.572 0.000 1.059 55 H CA 0.146 55.821 56.048 -0.621 0.000 1.461 55 H CB 0.573 29.619 29.762 -1.193 0.000 1.475 55 H HN 0.442 nan 8.280 nan 0.000 0.531 56 V N 4.315 124.078 119.914 -0.251 0.000 2.604 56 V HA 0.144 4.265 4.120 0.002 0.000 0.305 56 V C -0.527 175.671 176.094 0.174 0.000 1.043 56 V CA -0.959 61.314 62.300 -0.045 0.000 0.888 56 V CB 2.052 33.867 31.823 -0.013 0.000 0.995 56 V HN 0.467 nan 8.190 nan 0.000 0.429 57 L N 5.088 126.436 121.223 0.208 0.000 2.264 57 L HA 0.496 4.837 4.340 0.002 0.000 0.287 57 L C -0.115 176.822 176.870 0.112 0.000 1.039 57 L CA 0.160 55.135 54.840 0.225 0.000 0.829 57 L CB 0.486 42.672 42.059 0.211 0.000 1.211 57 L HN 0.807 nan 8.230 nan 0.000 0.427 58 C N 5.852 125.209 119.300 0.094 0.000 2.218 58 C HA 0.678 5.139 4.460 0.002 0.000 0.353 58 C C 0.993 176.008 174.990 0.042 0.000 1.070 58 C CA -0.877 58.175 59.018 0.057 0.000 1.497 58 C CB -1.641 26.130 27.740 0.052 0.000 1.951 58 C HN 0.884 nan 8.230 nan 0.000 0.493 59 A N 3.185 126.025 122.820 0.034 0.000 2.309 59 A HA 0.703 5.024 4.320 0.002 0.000 0.298 59 A C -0.181 177.413 177.584 0.017 0.000 1.165 59 A CA 0.003 52.053 52.037 0.021 0.000 0.821 59 A CB 0.516 19.526 19.000 0.015 0.000 1.102 59 A HN 0.818 nan 8.150 nan 0.000 0.500 60 D N 1.476 121.883 120.400 0.012 0.000 2.623 60 D HA 0.151 4.792 4.640 0.002 0.000 0.241 60 D C 0.656 176.960 176.300 0.007 0.000 1.241 60 D CA -0.556 53.450 54.000 0.011 0.000 0.788 60 D CB 1.705 42.514 40.800 0.014 0.000 1.413 60 D HN 0.360 nan 8.370 nan 0.000 0.429 61 I N 0.546 121.121 120.570 0.008 0.000 2.315 61 I HA -0.149 4.022 4.170 0.002 0.000 0.248 61 I C 0.316 176.436 176.117 0.005 0.000 1.117 61 I CA 1.051 62.354 61.300 0.006 0.000 1.404 61 I CB 0.276 38.281 38.000 0.008 0.000 1.071 61 I HN 0.268 nan 8.210 nan 0.000 0.419 62 D N 0.645 121.050 120.400 0.008 0.000 2.365 62 D HA 0.134 4.775 4.640 0.002 0.000 0.237 62 D C 1.091 177.395 176.300 0.006 0.000 1.190 62 D CA 0.234 54.238 54.000 0.007 0.000 0.867 62 D CB 1.438 42.243 40.800 0.009 0.000 1.050 62 D HN 0.289 nan 8.370 nan 0.000 0.491 63 G N 3.450 112.252 108.800 0.004 0.000 2.422 63 G HA2 -0.262 3.699 3.960 0.002 0.000 0.218 63 G HA3 -0.262 3.699 3.960 0.002 0.000 0.218 63 G C 1.184 176.087 174.900 0.005 0.000 1.146 63 G CA 0.331 45.433 45.100 0.003 0.000 0.769 63 G HN 0.454 nan 8.290 nan 0.000 0.547 64 D N 0.661 121.064 120.400 0.005 0.000 2.183 64 D HA 0.079 4.720 4.640 0.002 0.000 0.203 64 D C 2.783 179.088 176.300 0.009 0.000 0.969 64 D CA 0.949 54.953 54.000 0.006 0.000 0.842 64 D CB -0.294 40.509 40.800 0.005 0.000 0.957 64 D HN 0.280 nan 8.370 nan 0.000 0.484 65 A N 0.913 123.739 122.820 0.009 0.000 1.933 65 A HA -0.043 4.278 4.320 0.002 0.000 0.218 65 A C 2.271 179.864 177.584 0.014 0.000 1.175 65 A CA 2.018 54.062 52.037 0.011 0.000 0.628 65 A CB -0.576 18.431 19.000 0.012 0.000 0.814 65 A HN 0.227 nan 8.150 nan 0.000 0.444 66 A N -0.212 122.617 122.820 0.014 0.000 1.898 66 A HA -0.156 4.165 4.320 0.002 0.000 0.216 66 A C 1.854 179.451 177.584 0.020 0.000 1.181 66 A CA 1.649 53.697 52.037 0.018 0.000 0.620 66 A CB -0.532 18.478 19.000 0.016 0.000 0.819 66 A HN 0.483 nan 8.150 nan 0.000 0.442 67 D N 0.190 120.599 120.400 0.016 0.000 2.092 67 D HA -0.134 4.507 4.640 0.002 0.000 0.193 67 D C 2.312 178.623 176.300 0.018 0.000 0.994 67 D CA 1.620 55.630 54.000 0.016 0.000 0.828 67 D CB -0.357 40.449 40.800 0.011 0.000 0.963 67 D HN 0.396 nan 8.370 nan 0.000 0.450 68 A N 1.366 124.195 122.820 0.015 0.000 1.917 68 A HA -0.183 4.138 4.320 0.002 0.000 0.219 68 A C 2.356 179.951 177.584 0.018 0.000 1.182 68 A CA 2.689 54.736 52.037 0.015 0.000 0.633 68 A CB -0.744 18.264 19.000 0.013 0.000 0.819 68 A HN 0.281 nan 8.150 nan 0.000 0.448 69 A N -0.271 122.561 122.820 0.021 0.000 1.858 69 A HA 0.165 4.486 4.320 0.002 0.000 0.216 69 A C 2.549 180.150 177.584 0.029 0.000 1.190 69 A CA 2.229 54.280 52.037 0.023 0.000 0.617 69 A CB -1.195 17.820 19.000 0.024 0.000 0.827 69 A HN 1.216 nan 8.150 nan 0.000 0.443 70 A N -1.075 121.767 122.820 0.037 0.000 1.978 70 A HA -0.111 4.210 4.320 0.002 0.000 0.220 70 A C 2.264 179.874 177.584 0.043 0.000 1.170 70 A CA 2.427 54.494 52.037 0.050 0.000 0.636 70 A CB -1.130 17.903 19.000 0.056 0.000 0.810 70 A HN 0.471 nan 8.150 nan 0.000 0.448 71 T N -0.238 114.335 114.554 0.031 0.000 2.770 71 T HA 0.049 4.400 4.350 0.002 0.000 0.258 71 T C 2.490 177.204 174.700 0.022 0.000 1.039 71 T CA 2.209 64.325 62.100 0.026 0.000 1.143 71 T CB -0.384 68.496 68.868 0.020 0.000 0.866 71 T HN 0.663 nan 8.240 nan 0.000 0.428 72 K N 1.130 121.542 120.400 0.019 0.000 2.152 72 K HA 0.009 4.330 4.320 0.002 0.000 0.206 72 K C 2.087 178.696 176.600 0.015 0.000 1.048 72 K CA 1.268 57.565 56.287 0.015 0.000 0.933 72 K CB -1.178 31.330 32.500 0.014 0.000 0.721 72 K HN 0.499 nan 8.250 nan 0.000 0.447 73 I N -1.464 119.117 120.570 0.018 0.000 2.086 73 I HA 0.070 4.241 4.170 0.002 0.000 0.233 73 I C 2.112 178.237 176.117 0.013 0.000 1.060 73 I CA 1.768 63.077 61.300 0.014 0.000 1.326 73 I CB 0.055 38.066 38.000 0.018 0.000 1.067 73 I HN 0.586 nan 8.210 nan 0.000 0.398 74 G N -1.972 106.843 108.800 0.024 0.000 2.440 74 G HA2 -0.047 3.914 3.960 0.002 0.000 0.114 74 G HA3 -0.047 3.914 3.960 0.002 0.000 0.114 74 G C -0.361 174.567 174.900 0.046 0.000 0.940 74 G CA 0.465 45.581 45.100 0.025 0.000 1.305 74 G HN 0.311 nan 8.290 nan 0.000 0.525 75 C N 0.430 119.769 119.300 0.065 0.000 3.799 75 C HA 0.539 5.000 4.460 0.002 0.000 0.387 75 C C 1.801 176.837 174.990 0.076 0.000 2.703 75 C CA 1.088 60.129 59.018 0.037 0.000 1.465 75 C CB -0.962 26.777 27.740 -0.003 0.000 2.293 75 C HN 2.741 nan 8.230 nan 0.000 0.469 76 G N 2.137 111.041 108.800 0.173 0.000 2.708 76 G HA2 -0.076 3.885 3.960 0.002 0.000 0.229 76 G HA3 -0.076 3.885 3.960 0.002 0.000 0.229 76 G C 0.780 175.967 174.900 0.478 0.000 1.236 76 G CA 0.691 46.013 45.100 0.370 0.000 0.749 76 G HN 2.356 nan 8.290 nan 0.000 0.515 77 A N 0.738 123.741 122.820 0.306 0.000 2.616 77 A HA 0.467 4.788 4.320 0.002 0.000 0.242 77 A C 0.853 178.625 177.584 0.313 0.000 0.987 77 A CA 1.892 54.120 52.037 0.318 0.000 0.800 77 A CB -0.223 18.857 19.000 0.135 0.000 0.883 77 A HN 2.389 nan 8.150 nan 0.000 0.496 78 A N 1.914 124.929 122.820 0.325 0.000 2.413 78 A HA 0.859 5.180 4.320 0.002 0.000 0.307 78 A C 0.195 177.832 177.584 0.089 0.000 1.087 78 A CA -0.031 52.079 52.037 0.121 0.000 0.750 78 A CB 1.346 20.318 19.000 -0.047 0.000 1.296 78 A HN 2.414 nan 8.150 nan 0.000 0.423 79 A N -0.303 122.540 122.820 0.039 0.000 2.306 79 A HA 0.701 5.022 4.320 0.002 0.000 0.330 79 A C -0.379 177.210 177.584 0.008 0.000 1.146 79 A CA -0.393 51.661 52.037 0.029 0.000 0.827 79 A CB 0.686 19.698 19.000 0.021 0.000 1.178 79 A HN 1.901 nan 8.150 nan 0.000 0.490 80 C N 1.517 120.823 119.300 0.010 0.000 2.782 80 C HA 0.672 5.133 4.460 0.002 0.000 0.328 80 C C -0.412 174.576 174.990 -0.002 0.000 1.145 80 C CA -0.669 58.347 59.018 -0.002 0.000 1.358 80 C CB 1.203 28.942 27.740 -0.001 0.000 1.841 80 C HN 0.993 nan 8.230 nan 0.000 0.477 81 R N 3.862 124.356 120.500 -0.009 0.000 2.229 81 R HA 0.745 5.086 4.340 0.002 0.000 0.328 81 R C -1.479 174.813 176.300 -0.013 0.000 1.009 81 R CA -0.134 55.962 56.100 -0.008 0.000 0.864 81 R CB 1.026 31.321 30.300 -0.009 0.000 1.085 81 R HN 0.668 nan 8.270 nan 0.000 0.453 82 V N 3.493 123.400 119.914 -0.010 0.000 2.686 82 V HA 0.173 4.295 4.120 0.002 0.000 0.306 82 V C -0.856 175.231 176.094 -0.011 0.000 1.065 82 V CA -0.971 61.319 62.300 -0.016 0.000 0.894 82 V CB 1.995 33.808 31.823 -0.017 0.000 1.004 82 V HN 0.687 nan 8.190 nan 0.000 0.424 83 D N 3.059 123.450 120.400 -0.015 0.000 2.454 83 D HA 0.277 4.918 4.640 0.002 0.000 0.225 83 D C 0.939 177.230 176.300 -0.014 0.000 1.081 83 D CA -0.376 53.618 54.000 -0.009 0.000 0.864 83 D CB 1.874 42.669 40.800 -0.008 0.000 1.040 83 D HN 0.403 nan 8.370 nan 0.000 0.517 84 V N 2.049 121.958 119.914 -0.008 0.000 3.078 84 V HA -0.123 3.998 4.120 0.002 0.000 0.265 84 V C 1.829 177.922 176.094 -0.001 0.000 1.122 84 V CA 1.473 63.766 62.300 -0.011 0.000 1.141 84 V CB -1.177 30.646 31.823 -0.001 0.000 0.735 84 V HN 0.509 nan 8.190 nan 0.000 0.498 85 S N -0.195 115.508 115.700 0.006 0.000 2.507 85 S HA -0.091 4.381 4.470 0.002 0.000 0.235 85 S C 0.775 175.381 174.600 0.010 0.000 0.988 85 S CA 0.851 59.061 58.200 0.016 0.000 0.944 85 S CB -0.497 62.712 63.200 0.015 0.000 0.762 85 S HN 0.714 nan 8.310 nan 0.000 0.526 86 D N 1.099 121.493 120.400 -0.011 0.000 2.440 86 D HA 0.261 4.902 4.640 0.002 0.000 0.239 86 D C 0.613 176.878 176.300 -0.058 0.000 1.084 86 D CA -0.518 53.468 54.000 -0.024 0.000 0.843 86 D CB 1.583 42.367 40.800 -0.025 0.000 1.097 86 D HN 0.244 nan 8.370 nan 0.000 0.531 87 E N 2.288 122.450 120.200 -0.063 0.000 2.118 87 E HA -0.258 4.093 4.350 0.002 0.000 0.195 87 E C 0.974 177.455 176.600 -0.198 0.000 0.992 87 E CA 1.187 57.508 56.400 -0.132 0.000 0.804 87 E CB 0.418 30.069 29.700 -0.081 0.000 0.741 87 E HN 0.373 nan 8.360 nan 0.000 0.458 88 Q N 0.455 120.179 119.800 -0.127 0.000 2.084 88 Q HA -0.153 4.188 4.340 0.002 0.000 0.202 88 Q C 2.001 177.923 176.000 -0.129 0.000 0.978 88 Q CA 1.579 57.307 55.803 -0.126 0.000 0.844 88 Q CB -0.070 28.624 28.738 -0.073 0.000 0.898 88 Q HN 0.365 nan 8.270 nan 0.000 0.426 89 Q N -0.557 119.183 119.800 -0.100 0.000 2.119 89 Q HA -0.082 4.259 4.340 0.002 0.000 0.201 89 Q C 2.048 177.985 176.000 -0.105 0.000 0.972 89 Q CA 0.922 56.675 55.803 -0.083 0.000 0.847 89 Q CB -0.069 28.635 28.738 -0.056 0.000 0.903 89 Q HN 0.405 nan 8.270 nan 0.000 0.433 90 I N 0.458 120.945 120.570 -0.139 0.000 2.226 90 I HA -0.304 3.867 4.170 0.002 0.000 0.245 90 I C 2.053 178.041 176.117 -0.216 0.000 1.100 90 I CA 1.155 62.358 61.300 -0.162 0.000 1.374 90 I CB -0.125 37.766 38.000 -0.182 0.000 1.057 90 I HN 0.208 nan 8.210 nan 0.000 0.413 91 I N 0.507 120.884 120.570 -0.321 0.000 2.226 91 I HA -0.279 3.892 4.170 0.002 0.000 0.245 91 I C 2.733 178.765 176.117 -0.142 0.000 1.100 91 I CA 1.301 62.427 61.300 -0.291 0.000 1.374 91 I CB -0.484 37.329 38.000 -0.313 0.000 1.057 91 I HN 0.168 nan 8.210 nan 0.000 0.413 92 A N 0.419 123.169 122.820 -0.117 0.000 1.972 92 A HA -0.258 4.063 4.320 0.002 0.000 0.219 92 A C 2.410 179.956 177.584 -0.063 0.000 1.169 92 A CA 1.822 53.813 52.037 -0.077 0.000 0.635 92 A CB -0.627 18.333 19.000 -0.066 0.000 0.810 92 A HN 0.487 nan 8.150 nan 0.000 0.446 93 M N -0.412 119.149 119.600 -0.065 0.000 2.156 93 M HA -0.096 4.385 4.480 0.002 0.000 0.264 93 M C 1.887 178.170 176.300 -0.028 0.000 1.067 93 M CA 1.828 57.103 55.300 -0.042 0.000 1.131 93 M CB -0.187 32.391 32.600 -0.037 0.000 1.368 93 M HN 0.210 nan 8.290 nan 0.000 0.416 94 V N 1.116 121.009 119.914 -0.034 0.000 2.295 94 V HA -0.284 3.837 4.120 0.002 0.000 0.246 94 V C 1.736 177.823 176.094 -0.012 0.000 1.049 94 V CA 2.220 64.514 62.300 -0.010 0.000 1.024 94 V CB -1.023 30.801 31.823 0.001 0.000 0.648 94 V HN 0.445 nan 8.190 nan 0.000 0.447 95 D N 0.448 120.831 120.400 -0.028 0.000 2.182 95 D HA -0.140 4.501 4.640 0.002 0.000 0.201 95 D C 2.124 178.398 176.300 -0.043 0.000 0.986 95 D CA 1.575 55.556 54.000 -0.031 0.000 0.847 95 D CB -0.311 40.466 40.800 -0.038 0.000 0.942 95 D HN 0.455 nan 8.370 nan 0.000 0.467 96 A N -0.191 122.599 122.820 -0.049 0.000 1.968 96 A HA -0.142 4.179 4.320 0.002 0.000 0.217 96 A C 2.385 179.910 177.584 -0.097 0.000 1.169 96 A CA 1.188 53.181 52.037 -0.072 0.000 0.638 96 A CB -0.929 18.033 19.000 -0.063 0.000 0.812 96 A HN 0.436 nan 8.150 nan 0.000 0.446 97 C N -1.009 118.266 119.300 -0.040 0.000 2.457 97 C HA 0.019 4.480 4.460 0.002 0.000 0.278 97 C C 2.648 177.645 174.990 0.012 0.000 1.309 97 C CA 1.248 60.275 59.018 0.016 0.000 1.735 97 C CB -1.168 26.636 27.740 0.107 0.000 1.992 97 C HN 0.399 nan 8.230 nan 0.000 0.493 98 V N 1.594 121.507 119.914 -0.002 0.000 2.453 98 V HA -0.051 4.070 4.120 0.002 0.000 0.247 98 V C 2.859 178.926 176.094 -0.044 0.000 1.048 98 V CA 1.872 64.171 62.300 -0.002 0.000 1.049 98 V CB -1.338 30.484 31.823 -0.001 0.000 0.672 98 V HN 0.642 nan 8.190 nan 0.000 0.457 99 A N 0.472 123.245 122.820 -0.078 0.000 1.851 99 A HA -0.147 4.174 4.320 0.002 0.000 0.216 99 A C 2.392 179.879 177.584 -0.162 0.000 1.195 99 A CA 2.385 54.360 52.037 -0.102 0.000 0.622 99 A CB -0.863 18.075 19.000 -0.104 0.000 0.831 99 A HN 0.564 nan 8.150 nan 0.000 0.444 100 A N -2.311 120.332 122.820 -0.295 0.000 1.970 100 A HA 0.285 4.606 4.320 0.002 0.000 0.216 100 A C 1.460 178.717 177.584 -0.545 0.000 1.170 100 A CA 1.273 52.994 52.037 -0.527 0.000 0.645 100 A CB -0.309 18.164 19.000 -0.878 0.000 0.816 100 A HN 0.478 nan 8.150 nan 0.000 0.447 101 F N -1.894 118.008 119.950 -0.080 0.000 2.746 101 F HA 0.407 4.934 4.527 0.000 0.000 0.320 101 F C 1.760 177.493 175.800 -0.113 0.000 1.097 101 F CA -0.132 57.785 58.000 -0.138 0.000 1.195 101 F CB 0.209 39.130 39.000 -0.132 0.000 1.056 101 F HN 0.325 nan 8.300 nan 0.000 0.562 102 G N 0.155 108.988 108.800 0.055 0.000 2.234 102 G HA2 0.024 3.985 3.960 0.002 0.000 0.260 102 G HA3 0.024 3.985 3.960 0.002 0.000 0.260 102 G C 0.602 175.522 174.900 0.033 0.000 0.987 102 G CA 0.109 45.225 45.100 0.026 0.000 0.625 102 G HN 0.980 nan 8.290 nan 0.000 0.532 103 G N -2.413 106.424 108.800 0.062 0.000 2.340 103 G HA2 0.624 4.585 3.960 0.002 0.000 0.299 103 G HA3 0.624 4.585 3.960 0.002 0.000 0.299 103 G C -1.659 173.282 174.900 0.068 0.000 1.291 103 G CA 0.354 45.483 45.100 0.048 0.000 0.841 103 G HN 1.266 nan 8.290 nan 0.000 0.500 104 V N 0.596 120.536 119.914 0.044 0.000 2.638 104 V HA 0.515 4.637 4.120 0.002 0.000 0.306 104 V C -0.448 175.657 176.094 0.019 0.000 1.052 104 V CA -0.556 61.768 62.300 0.040 0.000 0.885 104 V CB 1.902 33.746 31.823 0.035 0.000 0.999 104 V HN 0.836 nan 8.190 nan 0.000 0.424 105 D N 1.364 121.770 120.400 0.010 0.000 2.716 105 D HA 0.178 4.819 4.640 0.002 0.000 0.273 105 D C 0.144 176.436 176.300 -0.013 0.000 1.024 105 D CA 0.331 54.329 54.000 -0.004 0.000 0.944 105 D CB 0.918 41.713 40.800 -0.008 0.000 1.186 105 D HN 0.368 nan 8.370 nan 0.000 0.485 106 K N 0.708 121.099 120.400 -0.015 0.000 2.350 106 K HA 0.627 4.948 4.320 0.002 0.000 0.241 106 K C -0.854 175.739 176.600 -0.012 0.000 0.994 106 K CA -0.906 55.367 56.287 -0.023 0.000 0.839 106 K CB 2.693 35.172 32.500 -0.036 0.000 1.244 106 K HN -0.028 nan 8.250 nan 0.000 0.443 107 L N 0.059 121.273 121.223 -0.015 0.000 2.505 107 L HA 0.385 4.726 4.340 0.002 0.000 0.266 107 L C -1.779 175.085 176.870 -0.009 0.000 0.954 107 L CA -0.591 54.245 54.840 -0.006 0.000 0.852 107 L CB 2.128 44.185 42.059 -0.004 0.000 1.282 107 L HN 0.326 nan 8.230 nan 0.000 0.403 108 V N 4.537 124.449 119.914 -0.003 0.000 2.326 108 V HA 0.753 4.874 4.120 0.002 0.000 0.281 108 V C 0.460 176.557 176.094 0.005 0.000 1.015 108 V CA -0.314 61.985 62.300 -0.002 0.000 0.823 108 V CB 1.229 33.051 31.823 -0.002 0.000 1.009 108 V HN 0.948 nan 8.190 nan 0.000 0.436 109 A N 3.616 126.440 122.820 0.006 0.000 2.415 109 A HA 0.486 4.807 4.320 0.002 0.000 0.309 109 A C 0.670 178.262 177.584 0.012 0.000 1.356 109 A CA -0.151 51.892 52.037 0.010 0.000 0.998 109 A CB -0.326 18.682 19.000 0.014 0.000 1.145 109 A HN 0.896 nan 8.150 nan 0.000 0.545 110 N N 1.871 120.580 118.700 0.015 0.000 2.166 110 N HA 0.197 4.938 4.740 0.002 0.000 0.213 110 N C 0.569 176.095 175.510 0.027 0.000 1.222 110 N CA 0.544 53.606 53.050 0.020 0.000 0.900 110 N CB 0.370 38.869 38.487 0.020 0.000 1.055 110 N HN 0.633 nan 8.380 nan 0.000 0.515 111 A N 0.263 123.097 122.820 0.024 0.000 2.548 111 A HA 0.523 4.844 4.320 0.002 0.000 0.247 111 A C 0.661 178.266 177.584 0.035 0.000 1.067 111 A CA 0.781 52.834 52.037 0.027 0.000 0.757 111 A CB -0.573 18.439 19.000 0.019 0.000 0.996 111 A HN 0.409 nan 8.150 nan 0.000 0.504 112 G N 0.052 108.881 108.800 0.049 0.000 2.623 112 G HA2 0.683 4.644 3.960 0.002 0.000 0.290 112 G HA3 0.683 4.644 3.960 0.002 0.000 0.290 112 G C -0.905 174.048 174.900 0.088 0.000 1.437 112 G CA 0.133 45.276 45.100 0.071 0.000 0.798 112 G HN 1.887 nan 8.290 nan 0.000 0.488 113 V N -2.331 117.656 119.914 0.122 0.000 3.001 113 V HA 0.908 5.029 4.120 0.002 0.000 0.314 113 V C -0.446 175.749 176.094 0.168 0.000 1.099 113 V CA -1.104 61.264 62.300 0.112 0.000 0.989 113 V CB 1.508 33.378 31.823 0.077 0.000 1.040 113 V HN 0.741 nan 8.190 nan 0.000 0.434 114 V N 2.140 122.072 119.914 0.030 0.000 2.547 114 V HA 0.670 4.791 4.120 0.002 0.000 0.299 114 V C -0.703 175.382 176.094 -0.016 0.000 1.040 114 V CA -0.255 61.938 62.300 -0.179 0.000 0.913 114 V CB 1.485 33.129 31.823 -0.298 0.000 0.992 114 V HN 1.201 nan 8.190 nan 0.000 0.449 115 H N 3.363 122.340 119.070 -0.155 0.000 2.954 115 H HA 0.682 5.238 4.556 0.001 0.000 0.361 115 H C -1.647 173.648 175.328 -0.055 0.000 1.122 115 H CA -0.553 55.462 56.048 -0.055 0.000 1.217 115 H CB 1.572 31.343 29.762 0.014 0.000 1.776 115 H HN 0.545 nan 8.280 nan 0.000 0.533 116 L N 4.464 125.340 121.223 -0.579 0.000 2.345 116 L HA 0.851 5.192 4.340 0.002 0.000 0.274 116 L C -0.854 175.794 176.870 -0.371 0.000 0.999 116 L CA -0.432 54.203 54.840 -0.341 0.000 0.849 116 L CB 1.283 43.217 42.059 -0.208 0.000 1.220 116 L HN 0.802 nan 8.230 nan 0.000 0.422 117 A N 1.698 124.414 122.820 -0.175 0.000 2.605 117 A HA 0.684 5.005 4.320 0.002 0.000 0.294 117 A C -0.419 177.182 177.584 0.028 0.000 1.062 117 A CA -0.516 51.486 52.037 -0.057 0.000 0.682 117 A CB 1.697 20.703 19.000 0.009 0.000 1.278 117 A HN 0.570 nan 8.150 nan 0.000 0.410 118 S N 0.773 116.493 115.700 0.033 0.000 2.593 118 S HA 0.366 4.837 4.470 0.002 0.000 0.269 118 S C 1.027 175.669 174.600 0.070 0.000 1.334 118 S CA -0.410 57.818 58.200 0.046 0.000 1.015 118 S CB 0.345 63.565 63.200 0.033 0.000 0.912 118 S HN 0.874 nan 8.310 nan 0.000 0.541 119 L N 1.628 122.893 121.223 0.070 0.000 2.021 119 L HA -0.134 4.207 4.340 0.002 0.000 0.215 119 L C 2.387 179.292 176.870 0.059 0.000 1.074 119 L CA 1.922 56.807 54.840 0.075 0.000 0.760 119 L CB -1.522 40.573 42.059 0.061 0.000 0.889 119 L HN 0.949 nan 8.230 nan 0.000 0.433 120 I N -3.267 117.329 120.570 0.043 0.000 2.676 120 I HA -0.155 4.016 4.170 0.002 0.000 0.259 120 I C 1.375 177.514 176.117 0.037 0.000 1.194 120 I CA 1.504 62.824 61.300 0.032 0.000 1.473 120 I CB -0.324 37.690 38.000 0.023 0.000 1.096 120 I HN 0.131 nan 8.210 nan 0.000 0.443 121 D N 1.157 121.586 120.400 0.048 0.000 2.346 121 D HA 0.069 4.710 4.640 0.002 0.000 0.206 121 D C 0.634 176.981 176.300 0.079 0.000 1.001 121 D CA 0.436 54.468 54.000 0.052 0.000 0.871 121 D CB 0.167 40.993 40.800 0.043 0.000 0.943 121 D HN 0.289 nan 8.370 nan 0.000 0.518 122 T N 1.252 115.869 114.554 0.106 0.000 2.916 122 T HA 0.224 4.575 4.350 0.002 0.000 0.303 122 T C 0.703 175.475 174.700 0.120 0.000 1.025 122 T CA -0.026 62.171 62.100 0.161 0.000 1.142 122 T CB 0.979 69.973 68.868 0.211 0.000 0.947 122 T HN 0.119 nan 8.240 nan 0.000 0.544 123 T N 0.018 114.646 114.554 0.123 0.000 2.922 123 T HA 0.320 4.671 4.350 0.002 0.000 0.285 123 T C 1.592 176.341 174.700 0.082 0.000 1.005 123 T CA -1.009 61.138 62.100 0.078 0.000 1.061 123 T CB 1.000 69.908 68.868 0.067 0.000 1.007 123 T HN 0.195 nan 8.240 nan 0.000 0.502 124 V N 1.598 121.538 119.914 0.044 0.000 2.282 124 V HA -0.199 3.922 4.120 0.002 0.000 0.249 124 V C 2.834 178.983 176.094 0.091 0.000 1.057 124 V CA 2.458 64.784 62.300 0.043 0.000 1.032 124 V CB -1.016 30.803 31.823 -0.006 0.000 0.645 124 V HN 1.113 nan 8.190 nan 0.000 0.447 125 E N -0.047 120.186 120.200 0.055 0.000 2.085 125 E HA -0.297 4.054 4.350 0.002 0.000 0.194 125 E C 1.776 178.388 176.600 0.021 0.000 0.994 125 E CA 1.842 58.266 56.400 0.041 0.000 0.801 125 E CB -0.115 29.601 29.700 0.026 0.000 0.743 125 E HN 0.631 nan 8.360 nan 0.000 0.453 126 D N -0.206 120.190 120.400 -0.006 0.000 2.123 126 D HA -0.108 4.533 4.640 0.002 0.000 0.200 126 D C 1.646 177.876 176.300 -0.116 0.000 0.976 126 D CA 0.683 54.589 54.000 -0.158 0.000 0.831 126 D CB -0.516 40.102 40.800 -0.303 0.000 0.974 126 D HN 0.228 nan 8.370 nan 0.000 0.469 127 F N 2.150 122.035 119.950 -0.108 0.000 2.026 127 F HA -0.253 4.275 4.527 0.002 0.000 0.296 127 F C 1.860 177.636 175.800 -0.041 0.000 1.133 127 F CA 1.662 59.630 58.000 -0.053 0.000 1.188 127 F CB -0.053 38.938 39.000 -0.014 0.000 0.968 127 F HN -0.207 nan 8.300 nan 0.000 0.476 128 D N 0.171 120.759 120.400 0.313 0.000 2.157 128 D HA -0.280 4.361 4.640 0.002 0.000 0.191 128 D C 2.331 178.639 176.300 0.013 0.000 1.004 128 D CA 1.748 55.851 54.000 0.171 0.000 0.854 128 D CB -0.592 40.289 40.800 0.134 0.000 0.936 128 D HN 0.340 nan 8.370 nan 0.000 0.446 129 R N 0.508 120.996 120.500 -0.019 0.000 2.075 129 R HA -0.094 4.247 4.340 0.002 0.000 0.232 129 R C 2.230 178.486 176.300 -0.074 0.000 1.126 129 R CA 0.941 57.016 56.100 -0.041 0.000 0.963 129 R CB -0.221 30.049 30.300 -0.049 0.000 0.858 129 R HN 0.059 nan 8.270 nan 0.000 0.435 130 V N 1.146 120.979 119.914 -0.136 0.000 2.358 130 V HA -0.236 3.885 4.120 0.002 0.000 0.246 130 V C 2.266 178.258 176.094 -0.169 0.000 1.047 130 V CA 1.467 63.688 62.300 -0.132 0.000 1.035 130 V CB -0.367 31.369 31.823 -0.144 0.000 0.658 130 V HN 0.240 nan 8.190 nan 0.000 0.452 131 I N 0.834 121.230 120.570 -0.290 0.000 2.179 131 I HA -0.220 3.951 4.170 0.002 0.000 0.242 131 I C 2.580 178.648 176.117 -0.081 0.000 1.088 131 I CA 1.809 62.964 61.300 -0.241 0.000 1.357 131 I CB -0.951 36.867 38.000 -0.303 0.000 1.051 131 I HN 0.212 nan 8.210 nan 0.000 0.409 132 A N 0.137 122.933 122.820 -0.040 0.000 1.908 132 A HA -0.182 4.139 4.320 0.002 0.000 0.218 132 A C 2.365 179.963 177.584 0.023 0.000 1.181 132 A CA 1.914 53.961 52.037 0.017 0.000 0.627 132 A CB -0.829 18.184 19.000 0.022 0.000 0.818 132 A HN 0.421 nan 8.150 nan 0.000 0.445 133 I N -0.798 119.772 120.570 0.001 0.000 2.296 133 I HA -0.136 4.035 4.170 0.002 0.000 0.242 133 I C 2.151 178.276 176.117 0.014 0.000 1.087 133 I CA 0.981 62.288 61.300 0.012 0.000 1.393 133 I CB -0.430 37.577 38.000 0.012 0.000 1.093 133 I HN 0.240 nan 8.210 nan 0.000 0.421 134 N N 0.847 119.544 118.700 -0.005 0.000 2.109 134 N HA -0.128 4.614 4.740 0.002 0.000 0.188 134 N C 1.648 177.151 175.510 -0.011 0.000 1.034 134 N CA 1.259 54.298 53.050 -0.018 0.000 0.846 134 N CB -0.396 38.054 38.487 -0.063 0.000 1.010 134 N HN 0.160 nan 8.380 nan 0.000 0.425 135 L N 0.777 121.988 121.223 -0.019 0.000 2.121 135 L HA 0.202 4.543 4.340 0.002 0.000 0.200 135 L C 2.223 179.159 176.870 0.109 0.000 1.077 135 L CA 1.336 56.180 54.840 0.007 0.000 0.766 135 L CB -0.671 41.360 42.059 -0.046 0.000 0.931 135 L HN -0.039 nan 8.230 nan 0.000 0.452 136 R N -0.612 119.965 120.500 0.129 0.000 2.092 136 R HA -0.092 4.249 4.340 0.002 0.000 0.231 136 R C 2.100 178.569 176.300 0.282 0.000 1.119 136 R CA 1.329 57.608 56.100 0.300 0.000 0.970 136 R CB -0.679 29.769 30.300 0.247 0.000 0.864 136 R HN 0.557 nan 8.270 nan 0.000 0.440 137 G N -0.141 108.739 108.800 0.134 0.000 2.418 137 G HA2 -0.279 3.682 3.960 0.002 0.000 0.217 137 G HA3 -0.279 3.682 3.960 0.002 0.000 0.217 137 G C 1.465 176.402 174.900 0.063 0.000 1.158 137 G CA 0.763 45.905 45.100 0.070 0.000 0.771 137 G HN 0.469 nan 8.290 nan 0.000 0.545 138 A N 0.003 122.875 122.820 0.088 0.000 1.930 138 A HA -0.007 4.314 4.320 0.002 0.000 0.217 138 A C 2.135 179.794 177.584 0.125 0.000 1.175 138 A CA 1.605 53.689 52.037 0.079 0.000 0.627 138 A CB -0.691 18.348 19.000 0.065 0.000 0.815 138 A HN 0.610 nan 8.150 nan 0.000 0.443 139 W N 0.751 122.051 121.300 -0.002 0.000 2.381 139 W HA -0.109 4.552 4.660 0.002 0.000 0.301 139 W C 1.533 178.068 176.519 0.025 0.000 1.205 139 W CA 1.659 59.005 57.345 0.003 0.000 1.285 139 W CB -0.487 28.971 29.460 -0.002 0.000 1.133 139 W HN 0.208 nan 8.180 nan 0.000 0.521 140 L N 0.202 121.180 121.223 -0.409 0.000 2.191 140 L HA -0.260 4.081 4.340 0.002 0.000 0.212 140 L C 2.509 179.255 176.870 -0.206 0.000 1.103 140 L CA 1.345 55.864 54.840 -0.535 0.000 0.769 140 L CB -1.007 40.868 42.059 -0.306 0.000 0.908 140 L HN 0.081 nan 8.230 nan 0.000 0.438 141 C N -0.944 118.288 119.300 -0.112 0.000 2.446 141 C HA -0.149 4.312 4.460 0.002 0.000 0.277 141 C C 2.921 177.878 174.990 -0.054 0.000 1.275 141 C CA 1.299 60.286 59.018 -0.051 0.000 1.727 141 C CB -0.838 26.889 27.740 -0.021 0.000 2.010 141 C HN 0.491 nan 8.230 nan 0.000 0.486 142 T N 0.438 114.949 114.554 -0.071 0.000 2.821 142 T HA -0.174 4.177 4.350 0.002 0.000 0.267 142 T C 1.891 176.522 174.700 -0.115 0.000 1.046 142 T CA 1.482 63.551 62.100 -0.052 0.000 1.139 142 T CB -0.246 68.632 68.868 0.015 0.000 0.871 142 T HN 0.631 nan 8.240 nan 0.000 0.454 143 K N 0.167 120.403 120.400 -0.273 0.000 2.063 143 K HA -0.168 4.154 4.320 0.002 0.000 0.208 143 K C 1.852 178.212 176.600 -0.399 0.000 1.048 143 K CA 1.474 57.520 56.287 -0.401 0.000 0.928 143 K CB -0.046 31.998 32.500 -0.760 0.000 0.713 143 K HN 0.446 nan 8.250 nan 0.000 0.442 144 H N -1.808 117.154 119.070 -0.179 0.000 2.740 144 H HA 0.225 4.782 4.556 0.002 0.000 0.265 144 H C 1.380 176.660 175.328 -0.080 0.000 0.978 144 H CA 0.670 56.643 56.048 -0.124 0.000 1.198 144 H CB 0.988 30.668 29.762 -0.136 0.000 1.467 144 H HN 0.333 nan 8.280 nan 0.000 0.511 145 A N 0.749 123.580 122.820 0.019 0.000 1.997 145 A HA 0.248 4.569 4.320 0.002 0.000 0.212 145 A C 2.476 180.055 177.584 -0.008 0.000 1.178 145 A CA 0.870 52.912 52.037 0.009 0.000 0.698 145 A CB -0.209 18.794 19.000 0.005 0.000 0.842 145 A HN 0.290 nan 8.150 nan 0.000 0.458 146 A N 0.995 123.798 122.820 -0.028 0.000 1.877 146 A HA -0.015 4.306 4.320 0.002 0.000 0.216 146 A C 0.146 177.715 177.584 -0.024 0.000 1.186 146 A CA 1.869 53.890 52.037 -0.026 0.000 0.620 146 A CB -1.630 17.351 19.000 -0.031 0.000 0.822 146 A HN 0.436 nan 8.150 nan 0.000 0.443 147 P HA -0.158 nan 4.420 nan 0.000 0.216 147 P C 1.240 178.533 177.300 -0.012 0.000 1.150 147 P CA 0.992 64.076 63.100 -0.026 0.000 0.837 147 P CB -0.130 31.548 31.700 -0.036 0.000 0.786 148 R N -0.911 119.586 120.500 -0.005 0.000 2.115 148 R HA 0.061 4.402 4.340 0.002 0.000 0.230 148 R C 2.241 178.542 176.300 0.001 0.000 1.111 148 R CA 1.135 57.237 56.100 0.002 0.000 0.976 148 R CB -1.362 28.945 30.300 0.011 0.000 0.870 148 R HN 0.359 nan 8.270 nan 0.000 0.445 149 M N -0.220 119.378 119.600 -0.002 0.000 2.319 149 M HA -0.022 4.459 4.480 0.002 0.000 0.265 149 M C 2.016 178.312 176.300 -0.006 0.000 1.068 149 M CA 1.223 56.521 55.300 -0.004 0.000 1.118 149 M CB -0.134 32.461 32.600 -0.008 0.000 1.395 149 M HN 0.003 nan 8.290 nan 0.000 0.435 150 I N -0.128 120.437 120.570 -0.007 0.000 2.353 150 I HA -0.213 3.958 4.170 0.002 0.000 0.248 150 I C 1.871 177.985 176.117 -0.005 0.000 1.119 150 I CA 1.193 62.489 61.300 -0.007 0.000 1.417 150 I CB -0.393 37.602 38.000 -0.009 0.000 1.078 150 I HN 0.299 nan 8.210 nan 0.000 0.421 151 E N 0.689 120.887 120.200 -0.003 0.000 2.204 151 E HA -0.156 4.195 4.350 0.002 0.000 0.195 151 E C 1.964 178.564 176.600 -0.000 0.000 0.990 151 E CA 0.694 57.093 56.400 -0.001 0.000 0.821 151 E CB 0.061 29.761 29.700 -0.000 0.000 0.750 151 E HN 0.347 nan 8.360 nan 0.000 0.477 152 R N -0.700 119.800 120.500 0.000 0.000 2.297 152 R HA 0.087 4.428 4.340 0.002 0.000 0.197 152 R C 1.127 177.426 176.300 -0.001 0.000 0.943 152 R CA 0.804 56.904 56.100 0.001 0.000 1.038 152 R CB 0.808 31.109 30.300 0.002 0.000 0.957 152 R HN 0.296 nan 8.270 nan 0.000 0.484 153 G N 0.160 108.958 108.800 -0.003 0.000 2.144 153 G HA2 -0.146 3.815 3.960 0.002 0.000 0.218 153 G HA3 -0.146 3.815 3.960 0.002 0.000 0.218 153 G C 0.314 175.209 174.900 -0.007 0.000 0.988 153 G CA 0.017 45.115 45.100 -0.004 0.000 0.659 153 G HN 0.753 nan 8.290 nan 0.000 0.522 154 G N -2.246 106.549 108.800 -0.009 0.000 2.351 154 G HA2 0.667 4.628 3.960 0.002 0.000 0.353 154 G HA3 0.667 4.628 3.960 0.002 0.000 0.353 154 G C 0.160 175.051 174.900 -0.015 0.000 1.358 154 G CA 1.014 46.106 45.100 -0.013 0.000 0.995 154 G HN 2.380 nan 8.290 nan 0.000 0.611 155 G N -1.583 107.204 108.800 -0.021 0.000 2.430 155 G HA2 0.942 4.903 3.960 0.002 0.000 0.300 155 G HA3 0.942 4.903 3.960 0.002 0.000 0.300 155 G C -0.937 173.942 174.900 -0.035 0.000 1.330 155 G CA 0.810 45.895 45.100 -0.025 0.000 0.813 155 G HN 2.359 nan 8.290 nan 0.000 0.487 156 A N -0.504 122.291 122.820 -0.041 0.000 2.422 156 A HA 0.851 5.172 4.320 0.002 0.000 0.302 156 A C -1.048 176.509 177.584 -0.044 0.000 1.041 156 A CA -0.532 51.472 52.037 -0.054 0.000 0.708 156 A CB 1.196 20.148 19.000 -0.080 0.000 1.257 156 A HN 0.840 nan 8.150 nan 0.000 0.414 157 I N 1.889 122.435 120.570 -0.041 0.000 2.498 157 I HA 0.463 4.634 4.170 0.002 0.000 0.290 157 I C -0.886 175.213 176.117 -0.032 0.000 1.032 157 I CA -0.955 60.328 61.300 -0.028 0.000 1.073 157 I CB 2.220 40.211 38.000 -0.014 0.000 1.251 157 I HN 0.307 nan 8.210 nan 0.000 0.426 158 V N 5.709 125.608 119.914 -0.026 0.000 2.409 158 V HA 0.373 4.494 4.120 0.002 0.000 0.291 158 V C -0.303 175.786 176.094 -0.008 0.000 1.020 158 V CA -0.750 61.537 62.300 -0.021 0.000 0.848 158 V CB 1.560 33.368 31.823 -0.024 0.000 0.990 158 V HN 0.623 nan 8.190 nan 0.000 0.430 159 N N 4.369 123.066 118.700 -0.004 0.000 2.422 159 N HA 0.459 5.200 4.740 0.002 0.000 0.266 159 N C -0.732 174.776 175.510 -0.004 0.000 1.007 159 N CA -0.450 52.600 53.050 0.000 0.000 0.941 159 N CB 2.197 40.687 38.487 0.005 0.000 1.115 159 N HN 0.440 nan 8.380 nan 0.000 0.492 160 L N 1.370 122.592 121.223 -0.002 0.000 2.313 160 L HA 0.203 4.544 4.340 0.002 0.000 0.282 160 L C 1.059 177.918 176.870 -0.019 0.000 1.092 160 L CA 0.417 55.255 54.840 -0.004 0.000 0.831 160 L CB 0.933 42.996 42.059 0.008 0.000 1.159 160 L HN 0.475 nan 8.230 nan 0.000 0.442 161 S N 1.790 117.471 115.700 -0.030 0.000 2.694 161 S HA 0.782 5.253 4.470 0.002 0.000 0.286 161 S C -0.451 174.118 174.600 -0.053 0.000 1.080 161 S CA -0.279 57.883 58.200 -0.064 0.000 0.953 161 S CB 1.475 64.634 63.200 -0.068 0.000 1.313 161 S HN 0.596 nan 8.310 nan 0.000 0.555 162 S N -0.431 115.223 115.700 -0.078 0.000 2.588 162 S HA 0.452 4.923 4.470 0.002 0.000 0.275 162 S C 0.329 174.894 174.600 -0.058 0.000 1.130 162 S CA -0.583 57.591 58.200 -0.044 0.000 0.855 162 S CB 1.196 64.410 63.200 0.024 0.000 1.116 162 S HN 0.677 nan 8.310 nan 0.000 0.472 163 L N 3.894 125.073 121.223 -0.073 0.000 2.187 163 L HA 0.159 4.500 4.340 0.002 0.000 0.213 163 L C 2.339 179.181 176.870 -0.047 0.000 1.100 163 L CA 2.613 57.409 54.840 -0.075 0.000 0.765 163 L CB -0.897 41.083 42.059 -0.131 0.000 0.904 163 L HN 0.900 nan 8.230 nan 0.000 0.437 164 A N -0.841 121.965 122.820 -0.023 0.000 2.216 164 A HA 0.042 4.363 4.320 0.002 0.000 0.214 164 A C 2.177 179.756 177.584 -0.008 0.000 1.160 164 A CA 1.005 53.060 52.037 0.031 0.000 0.725 164 A CB -1.216 17.879 19.000 0.158 0.000 0.784 164 A HN 0.522 nan 8.150 nan 0.000 0.472 165 G N -1.369 107.394 108.800 -0.061 0.000 2.712 165 G HA2 0.003 3.964 3.960 0.002 0.000 0.212 165 G HA3 0.003 3.964 3.960 0.002 0.000 0.212 165 G C 1.330 176.207 174.900 -0.039 0.000 1.142 165 G CA 0.939 45.992 45.100 -0.079 0.000 0.789 165 G HN 0.613 nan 8.290 nan 0.000 0.535 166 Q N -0.960 118.826 119.800 -0.023 0.000 2.288 166 Q HA 0.277 4.618 4.340 0.002 0.000 0.256 166 Q C -0.490 175.513 176.000 0.005 0.000 0.835 166 Q CA 0.171 55.968 55.803 -0.009 0.000 0.958 166 Q CB 1.164 29.896 28.738 -0.010 0.000 1.125 166 Q HN 0.142 nan 8.270 nan 0.000 0.513 167 V N 1.858 121.778 119.914 0.009 0.000 2.531 167 V HA 0.631 4.752 4.120 0.002 0.000 0.301 167 V C -0.425 175.689 176.094 0.033 0.000 1.034 167 V CA -0.850 61.464 62.300 0.023 0.000 0.865 167 V CB 1.330 33.168 31.823 0.025 0.000 0.995 167 V HN 0.289 nan 8.190 nan 0.000 0.424 168 A N 4.612 127.457 122.820 0.041 0.000 2.520 168 A HA 0.540 4.861 4.320 0.002 0.000 0.245 168 A C -0.213 177.409 177.584 0.063 0.000 1.072 168 A CA 0.056 52.124 52.037 0.052 0.000 0.761 168 A CB 0.177 19.206 19.000 0.049 0.000 1.004 168 A HN 0.796 nan 8.150 nan 0.000 0.499 169 V N 3.181 123.141 119.914 0.076 0.000 2.409 169 V HA 0.495 4.616 4.120 0.002 0.000 0.291 169 V C 1.095 177.235 176.094 0.076 0.000 1.020 169 V CA -0.294 62.056 62.300 0.084 0.000 0.848 169 V CB 1.224 33.106 31.823 0.098 0.000 0.990 169 V HN 1.204 nan 8.190 nan 0.000 0.430 170 G N 2.937 111.775 108.800 0.064 0.000 2.224 170 G HA2 0.388 4.349 3.960 0.002 0.000 0.239 170 G HA3 0.388 4.349 3.960 0.002 0.000 0.239 170 G C 1.141 176.068 174.900 0.044 0.000 1.240 170 G CA 0.693 45.823 45.100 0.051 0.000 0.896 170 G HN 1.938 nan 8.290 nan 0.000 0.496 171 G N 1.256 110.082 108.800 0.044 0.000 2.159 171 G HA2 -0.203 3.758 3.960 0.002 0.000 0.256 171 G HA3 -0.203 3.758 3.960 0.002 0.000 0.256 171 G C 0.953 175.877 174.900 0.041 0.000 0.977 171 G CA 1.247 46.364 45.100 0.030 0.000 0.652 171 G HN 1.944 nan 8.290 nan 0.000 0.531 172 T N -2.095 112.509 114.554 0.082 0.000 3.269 172 T HA 0.560 4.911 4.350 0.002 0.000 0.269 172 T C 2.039 176.851 174.700 0.187 0.000 0.993 172 T CA 0.799 62.984 62.100 0.141 0.000 0.909 172 T CB 0.611 69.594 68.868 0.192 0.000 1.115 172 T HN 1.140 nan 8.240 nan 0.000 0.543 173 G N 2.498 111.391 108.800 0.156 0.000 2.777 173 G HA2 -0.188 3.773 3.960 0.002 0.000 0.217 173 G HA3 -0.188 3.773 3.960 0.002 0.000 0.217 173 G C 1.774 176.777 174.900 0.172 0.000 1.295 173 G CA 1.105 46.301 45.100 0.161 0.000 0.800 173 G HN 0.774 nan 8.290 nan 0.000 0.637 174 A N -0.330 122.610 122.820 0.200 0.000 1.892 174 A HA -0.125 4.196 4.320 0.002 0.000 0.218 174 A C 2.307 179.884 177.584 -0.012 0.000 1.188 174 A CA 2.154 54.225 52.037 0.057 0.000 0.631 174 A CB -0.805 18.211 19.000 0.026 0.000 0.822 174 A HN 0.678 nan 8.150 nan 0.000 0.447 175 Y N 0.569 120.861 120.300 -0.014 0.000 2.200 175 Y HA 0.008 4.559 4.550 0.001 0.000 0.290 175 Y C 2.419 178.305 175.900 -0.023 0.000 1.137 175 Y CA 1.502 59.590 58.100 -0.022 0.000 1.163 175 Y CB -0.722 37.754 38.460 0.028 0.000 0.988 175 Y HN 0.215 nan 8.280 nan 0.000 0.518 176 G N 0.386 109.218 108.800 0.054 0.000 2.418 176 G HA2 -0.266 3.695 3.960 0.002 0.000 0.217 176 G HA3 -0.266 3.695 3.960 0.002 0.000 0.217 176 G C 1.621 176.471 174.900 -0.083 0.000 1.158 176 G CA 1.197 46.275 45.100 -0.037 0.000 0.771 176 G HN 0.451 nan 8.290 nan 0.000 0.545 177 M N 1.555 121.135 119.600 -0.034 0.000 2.117 177 M HA -0.107 4.374 4.480 0.002 0.000 0.262 177 M C 3.022 179.258 176.300 -0.106 0.000 1.065 177 M CA 1.780 57.062 55.300 -0.031 0.000 1.114 177 M CB -0.267 32.366 32.600 0.056 0.000 1.361 177 M HN 0.442 nan 8.290 nan 0.000 0.408 178 S N 0.088 115.676 115.700 -0.186 0.000 2.368 178 S HA -0.094 4.377 4.470 0.002 0.000 0.224 178 S C 1.885 176.365 174.600 -0.199 0.000 1.029 178 S CA 0.757 58.834 58.200 -0.205 0.000 0.988 178 S CB -0.291 62.768 63.200 -0.236 0.000 0.838 178 S HN 0.299 nan 8.310 nan 0.000 0.462 179 K N 2.017 122.248 120.400 -0.282 0.000 2.148 179 K HA 0.245 4.566 4.320 0.002 0.000 0.204 179 K C 2.430 178.943 176.600 -0.146 0.000 1.050 179 K CA 1.194 57.327 56.287 -0.257 0.000 0.942 179 K CB -1.125 31.140 32.500 -0.392 0.000 0.724 179 K HN 0.523 nan 8.250 nan 0.000 0.446 180 A N 1.027 123.778 122.820 -0.115 0.000 1.969 180 A HA -0.045 4.277 4.320 0.002 0.000 0.218 180 A C 2.452 180.001 177.584 -0.058 0.000 1.169 180 A CA 1.893 53.889 52.037 -0.068 0.000 0.635 180 A CB -0.956 18.017 19.000 -0.045 0.000 0.810 180 A HN 0.357 nan 8.150 nan 0.000 0.445 181 G N 0.139 108.898 108.800 -0.068 0.000 2.418 181 G HA2 -0.195 3.766 3.960 0.002 0.000 0.217 181 G HA3 -0.195 3.766 3.960 0.002 0.000 0.217 181 G C 1.499 176.369 174.900 -0.050 0.000 1.158 181 G CA 1.087 46.152 45.100 -0.059 0.000 0.771 181 G HN 0.471 nan 8.290 nan 0.000 0.545 182 I N 0.572 121.109 120.570 -0.055 0.000 2.335 182 I HA -0.168 4.003 4.170 0.002 0.000 0.251 182 I C 2.607 178.708 176.117 -0.027 0.000 1.129 182 I CA 0.710 61.990 61.300 -0.034 0.000 1.402 182 I CB -0.146 37.826 38.000 -0.048 0.000 1.069 182 I HN 0.179 nan 8.210 nan 0.000 0.424 183 I N 0.165 120.713 120.570 -0.037 0.000 2.226 183 I HA -0.322 3.849 4.170 0.002 0.000 0.245 183 I C 2.629 178.734 176.117 -0.019 0.000 1.100 183 I CA 1.340 62.624 61.300 -0.027 0.000 1.374 183 I CB -0.265 37.717 38.000 -0.030 0.000 1.057 183 I HN 0.263 nan 8.210 nan 0.000 0.413 184 Q N 1.044 120.830 119.800 -0.024 0.000 2.167 184 Q HA -0.148 4.193 4.340 0.002 0.000 0.202 184 Q C 2.147 178.138 176.000 -0.015 0.000 0.970 184 Q CA 1.311 57.101 55.803 -0.022 0.000 0.855 184 Q CB -0.288 28.432 28.738 -0.031 0.000 0.911 184 Q HN 0.482 nan 8.270 nan 0.000 0.438 185 L N -0.264 120.953 121.223 -0.009 0.000 1.997 185 L HA -0.294 4.047 4.340 0.002 0.000 0.216 185 L C 1.959 178.845 176.870 0.026 0.000 1.074 185 L CA 2.168 57.019 54.840 0.019 0.000 0.763 185 L CB -0.570 41.517 42.059 0.047 0.000 0.890 185 L HN 0.306 nan 8.230 nan 0.000 0.434 186 S N -0.567 115.142 115.700 0.014 0.000 2.368 186 S HA -0.184 4.287 4.470 0.002 0.000 0.225 186 S C 1.847 176.450 174.600 0.004 0.000 1.030 186 S CA 1.166 59.371 58.200 0.009 0.000 0.999 186 S CB -0.289 62.911 63.200 0.000 0.000 0.844 186 S HN 0.427 nan 8.310 nan 0.000 0.459 187 R N 0.324 120.823 120.500 -0.000 0.000 2.080 187 R HA -0.045 4.296 4.340 0.002 0.000 0.236 187 R C 2.343 178.643 176.300 -0.000 0.000 1.137 187 R CA 1.553 57.652 56.100 -0.003 0.000 0.943 187 R CB -0.600 29.696 30.300 -0.006 0.000 0.846 187 R HN 0.324 nan 8.270 nan 0.000 0.431 188 I N 0.814 121.385 120.570 0.001 0.000 2.315 188 I HA -0.213 3.958 4.170 0.002 0.000 0.248 188 I C 1.768 177.895 176.117 0.016 0.000 1.117 188 I CA 1.717 63.018 61.300 0.003 0.000 1.404 188 I CB -0.217 37.780 38.000 -0.005 0.000 1.071 188 I HN 0.107 nan 8.210 nan 0.000 0.419 189 T N 0.794 115.364 114.554 0.027 0.000 2.746 189 T HA -0.156 4.195 4.350 0.002 0.000 0.267 189 T C 1.962 176.670 174.700 0.013 0.000 1.039 189 T CA 1.481 63.599 62.100 0.031 0.000 1.142 189 T CB -0.587 68.303 68.868 0.036 0.000 0.866 189 T HN 0.507 nan 8.240 nan 0.000 0.444 190 A N 1.275 124.098 122.820 0.006 0.000 1.898 190 A HA 0.208 4.529 4.320 0.002 0.000 0.216 190 A C 2.609 180.192 177.584 -0.002 0.000 1.181 190 A CA 1.763 53.799 52.037 -0.002 0.000 0.620 190 A CB -1.006 17.990 19.000 -0.006 0.000 0.819 190 A HN 0.506 nan 8.150 nan 0.000 0.442 191 A N -0.240 122.580 122.820 0.000 0.000 1.872 191 A HA -0.114 4.207 4.320 0.002 0.000 0.214 191 A C 1.924 179.509 177.584 0.001 0.000 1.187 191 A CA 1.502 53.539 52.037 -0.000 0.000 0.614 191 A CB -0.474 18.526 19.000 -0.001 0.000 0.826 191 A HN 0.591 nan 8.150 nan 0.000 0.442 192 E N -0.497 119.706 120.200 0.005 0.000 2.208 192 E HA 0.019 4.370 4.350 0.002 0.000 0.193 192 E C 0.857 177.459 176.600 0.004 0.000 0.988 192 E CA 0.647 57.051 56.400 0.006 0.000 0.828 192 E CB -0.063 29.644 29.700 0.013 0.000 0.763 192 E HN 0.578 nan 8.360 nan 0.000 0.478 193 L N 0.110 121.334 121.223 0.003 0.000 2.910 193 L HA 0.276 4.617 4.340 0.002 0.000 0.252 193 L C 1.954 178.821 176.870 -0.005 0.000 1.195 193 L CA -0.213 54.626 54.840 -0.001 0.000 1.003 193 L CB 0.132 42.190 42.059 -0.001 0.000 1.328 193 L HN -0.029 nan 8.230 nan 0.000 0.540 194 R N 1.165 121.662 120.500 -0.005 0.000 2.081 194 R HA -0.149 4.192 4.340 0.002 0.000 0.235 194 R C 2.305 178.601 176.300 -0.007 0.000 1.131 194 R CA 1.917 58.013 56.100 -0.007 0.000 0.960 194 R CB 0.071 30.367 30.300 -0.007 0.000 0.856 194 R HN 0.432 nan 8.270 nan 0.000 0.436 195 S N -0.996 114.701 115.700 -0.005 0.000 2.515 195 S HA 0.025 4.496 4.470 0.002 0.000 0.231 195 S C 1.314 175.911 174.600 -0.005 0.000 0.987 195 S CA 0.753 58.950 58.200 -0.005 0.000 0.936 195 S CB 0.452 63.650 63.200 -0.003 0.000 0.766 195 S HN 0.162 nan 8.310 nan 0.000 0.528 196 S N 0.804 116.500 115.700 -0.006 0.000 2.597 196 S HA 0.498 4.969 4.470 0.002 0.000 0.224 196 S C 1.250 175.845 174.600 -0.009 0.000 0.955 196 S CA 0.071 58.266 58.200 -0.007 0.000 0.933 196 S CB 0.100 63.295 63.200 -0.007 0.000 0.788 196 S HN 0.943 nan 8.310 nan 0.000 0.488 197 G N 2.055 110.848 108.800 -0.010 0.000 2.176 197 G HA2 -0.248 3.713 3.960 0.002 0.000 0.252 197 G HA3 -0.248 3.713 3.960 0.002 0.000 0.252 197 G C -0.028 174.861 174.900 -0.018 0.000 1.024 197 G CA -0.153 44.939 45.100 -0.014 0.000 0.755 197 G HN 0.547 nan 8.290 nan 0.000 0.507 198 I N 0.500 121.060 120.570 -0.017 0.000 2.331 198 I HA 0.377 4.548 4.170 0.002 0.000 0.292 198 I C 0.901 177.004 176.117 -0.023 0.000 0.998 198 I CA -0.612 60.676 61.300 -0.019 0.000 1.267 198 I CB 1.011 39.002 38.000 -0.014 0.000 1.386 198 I HN 0.046 nan 8.210 nan 0.000 0.476 199 R N 3.762 124.242 120.500 -0.033 0.000 2.540 199 R HA 0.612 4.953 4.340 0.002 0.000 0.287 199 R C -0.632 175.646 176.300 -0.037 0.000 0.980 199 R CA -0.552 55.524 56.100 -0.039 0.000 0.966 199 R CB 2.043 32.307 30.300 -0.061 0.000 1.106 199 R HN 0.536 nan 8.270 nan 0.000 0.480 200 S N 1.620 117.302 115.700 -0.030 0.000 2.572 200 S HA 0.451 4.922 4.470 0.002 0.000 0.274 200 S C -1.461 173.125 174.600 -0.023 0.000 1.150 200 S CA -0.834 57.352 58.200 -0.023 0.000 0.944 200 S CB 0.834 64.030 63.200 -0.007 0.000 1.071 200 S HN 0.631 nan 8.310 nan 0.000 0.479 201 N N 1.648 120.332 118.700 -0.026 0.000 2.357 201 N HA 0.449 5.190 4.740 0.002 0.000 0.284 201 N C -1.494 174.008 175.510 -0.012 0.000 1.236 201 N CA -0.618 52.420 53.050 -0.020 0.000 0.774 201 N CB 2.210 40.680 38.487 -0.029 0.000 1.534 201 N HN 0.489 nan 8.380 nan 0.000 0.478 202 T N 1.227 115.777 114.554 -0.006 0.000 2.794 202 T HA 0.365 4.716 4.350 0.002 0.000 0.280 202 T C -0.297 174.403 174.700 0.000 0.000 0.987 202 T CA -0.422 61.675 62.100 -0.006 0.000 0.993 202 T CB 1.151 70.013 68.868 -0.010 0.000 0.939 202 T HN 0.202 nan 8.240 nan 0.000 0.449 203 L N 4.215 125.438 121.223 0.000 0.000 2.282 203 L HA 0.537 4.878 4.340 0.002 0.000 0.288 203 L C -1.203 175.664 176.870 -0.004 0.000 1.033 203 L CA -0.673 54.171 54.840 0.007 0.000 0.807 203 L CB 0.662 42.729 42.059 0.013 0.000 1.209 203 L HN 0.462 nan 8.230 nan 0.000 0.423 204 L N 8.530 129.749 121.223 -0.006 0.000 2.417 204 L HA 0.472 4.813 4.340 0.002 0.000 0.258 204 L C -2.002 174.851 176.870 -0.028 0.000 1.088 204 L CA -1.531 53.296 54.840 -0.022 0.000 0.975 204 L CB 0.375 42.419 42.059 -0.025 0.000 1.341 204 L HN 0.492 nan 8.230 nan 0.000 0.431 205 P HA 0.169 nan 4.420 nan 0.000 0.270 205 P C -0.149 177.093 177.300 -0.097 0.000 1.223 205 P CA -0.042 63.036 63.100 -0.037 0.000 0.785 205 P CB 1.933 33.625 31.700 -0.013 0.000 0.923 206 A N 1.270 124.002 122.820 -0.147 0.000 2.284 206 A HA 0.434 4.755 4.320 0.002 0.000 0.219 206 A C -0.139 177.147 177.584 -0.497 0.000 2.353 206 A CA 0.344 52.152 52.037 -0.383 0.000 1.164 206 A CB -0.267 18.503 19.000 -0.383 0.000 1.293 206 A HN 0.417 nan 8.150 nan 0.000 0.586 207 F N 0.752 120.702 119.950 0.000 0.000 2.375 207 F HA 0.604 5.132 4.527 0.001 0.000 0.361 207 F C -0.407 175.388 175.800 -0.009 0.000 1.117 207 F CA -0.846 57.150 58.000 -0.007 0.000 1.037 207 F CB 1.783 40.769 39.000 -0.024 0.000 1.192 207 F HN 0.030 nan 8.300 nan 0.000 0.452 208 V N 1.613 121.621 119.914 0.157 0.000 2.876 208 V HA 0.324 4.445 4.120 0.002 0.000 0.312 208 V C -0.684 175.454 176.094 0.074 0.000 1.085 208 V CA -0.967 61.385 62.300 0.086 0.000 0.945 208 V CB 2.351 34.205 31.823 0.052 0.000 1.017 208 V HN 0.472 nan 8.190 nan 0.000 0.428 209 D N 3.442 123.872 120.400 0.049 0.000 2.517 209 D HA 0.319 4.960 4.640 0.002 0.000 0.220 209 D C 0.164 176.481 176.300 0.028 0.000 1.158 209 D CA 0.215 54.236 54.000 0.035 0.000 0.992 209 D CB 0.435 41.248 40.800 0.022 0.000 1.058 209 D HN 0.875 nan 8.370 nan 0.000 0.516 210 T N -0.080 114.492 114.554 0.031 0.000 2.916 210 T HA 0.519 4.870 4.350 0.002 0.000 0.292 210 T C -1.884 172.828 174.700 0.019 0.000 1.064 210 T CA -1.689 60.426 62.100 0.025 0.000 1.011 210 T CB 1.970 70.855 68.868 0.029 0.000 1.152 210 T HN -0.189 nan 8.240 nan 0.000 0.510 211 P HA -0.084 nan 4.420 nan 0.000 0.215 211 P C 1.796 179.101 177.300 0.008 0.000 1.157 211 P CA 1.124 64.230 63.100 0.010 0.000 0.868 211 P CB -0.071 31.635 31.700 0.011 0.000 0.788 212 M N -0.971 118.636 119.600 0.011 0.000 2.108 212 M HA -0.256 4.225 4.480 0.002 0.000 0.261 212 M C 2.167 178.462 176.300 -0.007 0.000 1.066 212 M CA 1.849 57.151 55.300 0.005 0.000 1.107 212 M CB -0.353 32.257 32.600 0.017 0.000 1.356 212 M HN -0.089 nan 8.290 nan 0.000 0.406 213 Q N -0.694 119.111 119.800 0.008 0.000 2.137 213 Q HA -0.164 4.177 4.340 0.002 0.000 0.198 213 Q C 2.379 178.386 176.000 0.013 0.000 0.960 213 Q CA 1.692 57.504 55.803 0.014 0.000 0.847 213 Q CB -0.122 28.649 28.738 0.055 0.000 0.915 213 Q HN 0.805 nan 8.270 nan 0.000 0.448 214 Q N 0.341 120.147 119.800 0.011 0.000 2.020 214 Q HA -0.160 4.181 4.340 0.002 0.000 0.202 214 Q C 2.007 178.002 176.000 -0.009 0.000 0.982 214 Q CA 2.044 57.848 55.803 0.002 0.000 0.838 214 Q CB -1.506 27.233 28.738 0.002 0.000 0.899 214 Q HN 0.401 nan 8.270 nan 0.000 0.423 215 T N 0.625 115.173 114.554 -0.010 0.000 2.803 215 T HA -0.001 4.350 4.350 0.002 0.000 0.269 215 T C 2.221 176.904 174.700 -0.029 0.000 1.052 215 T CA 1.552 63.642 62.100 -0.017 0.000 1.136 215 T CB -0.545 68.316 68.868 -0.013 0.000 0.864 215 T HN 0.757 nan 8.240 nan 0.000 0.467 216 A N 1.709 124.507 122.820 -0.036 0.000 1.902 216 A HA -0.054 4.267 4.320 0.002 0.000 0.217 216 A C 2.209 179.770 177.584 -0.039 0.000 1.181 216 A CA 1.309 53.313 52.037 -0.056 0.000 0.623 216 A CB -0.496 18.456 19.000 -0.080 0.000 0.818 216 A HN 0.306 nan 8.150 nan 0.000 0.443 217 M N -0.058 119.530 119.600 -0.020 0.000 2.374 217 M HA 0.113 4.594 4.480 0.002 0.000 0.264 217 M C 1.555 177.839 176.300 -0.026 0.000 1.067 217 M CA 0.240 55.530 55.300 -0.017 0.000 1.103 217 M CB -2.012 30.577 32.600 -0.017 0.000 1.402 217 M HN 0.420 nan 8.290 nan 0.000 0.444 228 G N -0.943 107.834 108.800 -0.039 0.000 2.574 228 G HA2 0.759 4.720 3.960 0.002 0.000 0.299 228 G HA3 0.759 4.720 3.960 0.002 0.000 0.299 228 G C 0.999 175.839 174.900 -0.101 0.000 1.298 228 G CA 0.217 45.285 45.100 -0.054 0.000 0.952 228 G HN 0.945 nan 8.290 nan 0.000 0.477 229 A N 1.141 123.890 122.820 -0.118 0.000 1.870 229 A HA -0.248 4.073 4.320 0.002 0.000 0.219 229 A C 2.388 179.823 177.584 -0.249 0.000 1.286 229 A CA 2.695 54.609 52.037 -0.205 0.000 0.682 229 A CB -0.980 17.931 19.000 -0.149 0.000 0.844 229 A HN 0.854 nan 8.150 nan 0.000 0.460 230 R N -0.234 120.167 120.500 -0.166 0.000 2.168 230 R HA -0.249 4.092 4.340 0.002 0.000 0.242 230 R C 2.415 178.624 176.300 -0.152 0.000 1.123 230 R CA 3.091 59.104 56.100 -0.145 0.000 0.928 230 R CB -0.598 29.646 30.300 -0.093 0.000 0.873 230 R HN 0.698 nan 8.270 nan 0.000 0.434 231 S N -0.826 114.801 115.700 -0.121 0.000 2.461 231 S HA -0.080 4.391 4.470 0.002 0.000 0.228 231 S C 1.988 176.519 174.600 -0.115 0.000 1.005 231 S CA 0.866 59.007 58.200 -0.098 0.000 0.942 231 S CB -0.048 63.115 63.200 -0.062 0.000 0.776 231 S HN 0.459 nan 8.310 nan 0.000 0.514 232 M N 0.611 120.116 119.600 -0.158 0.000 2.287 232 M HA 0.273 4.754 4.480 0.002 0.000 0.266 232 M C 1.854 177.994 176.300 -0.266 0.000 1.079 232 M CA 1.018 56.219 55.300 -0.164 0.000 1.146 232 M CB -0.204 32.306 32.600 -0.150 0.000 1.374 232 M HN 0.311 nan 8.290 nan 0.000 0.435 233 I N 0.045 120.350 120.570 -0.441 0.000 2.163 233 I HA -0.314 3.857 4.170 0.002 0.000 0.243 233 I C 2.512 178.485 176.117 -0.239 0.000 1.085 233 I CA 1.477 62.484 61.300 -0.489 0.000 1.347 233 I CB -0.478 37.211 38.000 -0.519 0.000 1.044 233 I HN 0.321 nan 8.210 nan 0.000 0.408 234 A N 0.381 123.086 122.820 -0.192 0.000 1.902 234 A HA -0.253 4.068 4.320 0.002 0.000 0.217 234 A C 2.437 179.921 177.584 -0.168 0.000 1.181 234 A CA 1.884 53.832 52.037 -0.148 0.000 0.623 234 A CB -0.598 18.338 19.000 -0.107 0.000 0.818 234 A HN 0.377 nan 8.150 nan 0.000 0.443 235 R N -1.272 119.141 120.500 -0.144 0.000 2.075 235 R HA -0.005 4.336 4.340 0.002 0.000 0.226 235 R C 1.743 177.883 176.300 -0.267 0.000 1.114 235 R CA 1.032 57.062 56.100 -0.116 0.000 0.972 235 R CB -0.205 30.088 30.300 -0.012 0.000 0.869 235 R HN 0.379 nan 8.270 nan 0.000 0.437 236 L N 0.515 121.595 121.223 -0.239 0.000 2.095 236 L HA 0.013 4.354 4.340 0.002 0.000 0.204 236 L C 2.056 178.587 176.870 -0.564 0.000 1.080 236 L CA 1.762 56.403 54.840 -0.331 0.000 0.759 236 L CB -0.644 41.444 42.059 0.049 0.000 0.914 236 L HN 0.285 nan 8.230 nan 0.000 0.439 237 Q N -2.082 117.535 119.800 -0.306 0.000 2.217 237 Q HA 0.226 4.567 4.340 0.002 0.000 0.217 237 Q C 1.297 177.151 176.000 -0.242 0.000 0.844 237 Q CA 0.585 56.262 55.803 -0.209 0.000 0.957 237 Q CB 0.585 29.355 28.738 0.053 0.000 1.127 237 Q HN 0.449 nan 8.270 nan 0.000 0.503 238 G N 1.879 110.498 108.800 -0.303 0.000 3.444 238 G HA2 -0.379 3.582 3.960 0.002 0.000 0.222 238 G HA3 -0.379 3.582 3.960 0.002 0.000 0.222 238 G C 0.165 174.988 174.900 -0.128 0.000 1.358 238 G CA 0.443 45.415 45.100 -0.214 0.000 0.880 238 G HN 0.491 nan 8.290 nan 0.000 0.555 239 R N -1.565 118.879 120.500 -0.095 0.000 2.734 239 R HA 0.759 5.100 4.340 0.002 0.000 0.271 239 R C -0.282 175.997 176.300 -0.035 0.000 1.021 239 R CA -0.801 55.261 56.100 -0.064 0.000 0.893 239 R CB 0.763 31.035 30.300 -0.046 0.000 1.244 239 R HN 0.507 nan 8.270 nan 0.000 0.464 240 M N 1.679 121.262 119.600 -0.028 0.000 2.252 240 M HA 0.360 4.841 4.480 0.002 0.000 0.333 240 M C -0.649 175.662 176.300 0.019 0.000 1.111 240 M CA 0.360 55.662 55.300 0.004 0.000 1.140 240 M CB 1.041 33.636 32.600 -0.007 0.000 1.538 240 M HN 0.775 nan 8.290 nan 0.000 0.448 241 A N 4.229 127.077 122.820 0.046 0.000 2.301 241 A HA 0.787 5.108 4.320 0.002 0.000 0.312 241 A C -0.367 177.235 177.584 0.030 0.000 1.182 241 A CA -0.425 51.633 52.037 0.034 0.000 0.826 241 A CB 0.147 19.172 19.000 0.042 0.000 1.134 241 A HN 1.111 nan 8.150 nan 0.000 0.501 242 A N 3.509 126.341 122.820 0.020 0.000 2.340 242 A HA 0.627 4.948 4.320 0.002 0.000 0.268 242 A C -1.553 176.044 177.584 0.021 0.000 1.100 242 A CA -1.490 50.558 52.037 0.018 0.000 0.803 242 A CB 0.005 19.013 19.000 0.012 0.000 1.043 242 A HN 0.562 nan 8.150 nan 0.000 0.488 243 P HA -0.192 nan 4.420 nan 0.000 0.218 243 P C 1.002 178.314 177.300 0.021 0.000 1.148 243 P CA 1.499 64.613 63.100 0.022 0.000 0.822 243 P CB 0.106 31.819 31.700 0.021 0.000 0.784 244 E N 0.489 120.700 120.200 0.019 0.000 2.265 244 E HA -0.189 4.162 4.350 0.002 0.000 0.196 244 E C 1.459 178.073 176.600 0.022 0.000 0.996 244 E CA 1.020 57.432 56.400 0.020 0.000 0.832 244 E CB -0.890 28.820 29.700 0.016 0.000 0.756 244 E HN 0.460 nan 8.360 nan 0.000 0.491 245 E N -0.139 120.073 120.200 0.020 0.000 2.358 245 E HA 0.011 4.362 4.350 0.002 0.000 0.195 245 E C 1.736 178.351 176.600 0.025 0.000 1.010 245 E CA 0.365 56.777 56.400 0.020 0.000 0.856 245 E CB 0.064 29.774 29.700 0.015 0.000 0.795 245 E HN 0.160 nan 8.360 nan 0.000 0.504 246 M N -0.271 119.344 119.600 0.026 0.000 2.394 246 M HA 0.110 4.591 4.480 0.002 0.000 0.266 246 M C 2.267 178.588 176.300 0.035 0.000 1.098 246 M CA 0.608 55.925 55.300 0.029 0.000 1.149 246 M CB -0.608 32.006 32.600 0.025 0.000 1.369 246 M HN 0.074 nan 8.290 nan 0.000 0.450 247 A N 0.492 123.332 122.820 0.032 0.000 1.898 247 A HA 0.048 4.369 4.320 0.002 0.000 0.216 247 A C 2.378 179.991 177.584 0.048 0.000 1.181 247 A CA 1.850 53.907 52.037 0.033 0.000 0.620 247 A CB -1.382 17.635 19.000 0.028 0.000 0.819 247 A HN 0.480 nan 8.150 nan 0.000 0.442 248 G N 0.104 108.938 108.800 0.056 0.000 2.432 248 G HA2 -0.176 3.785 3.960 0.002 0.000 0.219 248 G HA3 -0.176 3.785 3.960 0.002 0.000 0.219 248 G C 1.489 176.458 174.900 0.114 0.000 1.135 248 G CA 1.148 46.299 45.100 0.084 0.000 0.767 248 G HN 0.501 nan 8.290 nan 0.000 0.550 249 I N 0.239 120.865 120.570 0.094 0.000 2.202 249 I HA -0.128 4.043 4.170 0.002 0.000 0.242 249 I C 2.750 178.951 176.117 0.140 0.000 1.091 249 I CA 0.408 61.789 61.300 0.135 0.000 1.368 249 I CB -0.473 37.582 38.000 0.093 0.000 1.058 249 I HN 0.005 nan 8.210 nan 0.000 0.410 250 V N 0.674 120.630 119.914 0.069 0.000 2.255 250 V HA -0.267 3.854 4.120 0.002 0.000 0.247 250 V C 2.507 178.592 176.094 -0.015 0.000 1.051 250 V CA 1.764 64.078 62.300 0.023 0.000 1.018 250 V CB -0.511 31.318 31.823 0.010 0.000 0.641 250 V HN 0.245 nan 8.190 nan 0.000 0.445 251 V N -0.420 119.491 119.914 -0.005 0.000 2.392 251 V HA -0.284 3.837 4.120 0.002 0.000 0.249 251 V C 2.165 178.127 176.094 -0.219 0.000 1.059 251 V CA 2.522 64.780 62.300 -0.069 0.000 1.051 251 V CB -0.731 31.094 31.823 0.004 0.000 0.658 251 V HN 0.641 nan 8.190 nan 0.000 0.455 252 F N 0.479 120.267 119.950 -0.269 0.000 2.102 252 F HA -0.168 4.359 4.527 0.001 0.000 0.298 252 F C 1.966 177.634 175.800 -0.220 0.000 1.105 252 F CA 1.753 59.545 58.000 -0.346 0.000 1.239 252 F CB -0.380 38.572 39.000 -0.079 0.000 0.991 252 F HN 0.065 nan 8.300 nan 0.000 0.474 253 L N -0.034 120.933 121.223 -0.427 0.000 2.141 253 L HA -0.179 4.162 4.340 0.002 0.000 0.209 253 L C 2.317 178.979 176.870 -0.346 0.000 1.094 253 L CA 0.838 55.395 54.840 -0.471 0.000 0.763 253 L CB -0.632 41.319 42.059 -0.181 0.000 0.908 253 L HN 0.233 nan 8.230 nan 0.000 0.437 254 L N -0.768 120.303 121.223 -0.255 0.000 2.395 254 L HA -0.018 4.324 4.340 0.002 0.000 0.218 254 L C 1.454 178.202 176.870 -0.203 0.000 1.130 254 L CA -0.037 54.691 54.840 -0.186 0.000 0.826 254 L CB -0.374 41.609 42.059 -0.128 0.000 0.941 254 L HN 0.305 nan 8.230 nan 0.000 0.451 255 S N -2.089 113.434 115.700 -0.297 0.000 2.713 255 S HA 0.169 4.640 4.470 0.002 0.000 0.283 255 S C 0.623 175.110 174.600 -0.189 0.000 1.161 255 S CA -0.829 57.233 58.200 -0.231 0.000 0.999 255 S CB 1.383 64.388 63.200 -0.326 0.000 1.039 255 S HN 0.018 nan 8.310 nan 0.000 0.548 256 D N 0.638 120.991 120.400 -0.078 0.000 2.309 256 D HA -0.059 4.582 4.640 0.002 0.000 0.212 256 D C 0.817 177.101 176.300 -0.027 0.000 0.968 256 D CA 0.859 54.832 54.000 -0.045 0.000 0.882 256 D CB -0.361 40.438 40.800 -0.002 0.000 0.918 256 D HN 0.564 nan 8.370 nan 0.000 0.503 257 D N 0.412 120.821 120.400 0.016 0.000 2.263 257 D HA -0.085 4.556 4.640 0.002 0.000 0.208 257 D C 1.374 177.670 176.300 -0.006 0.000 0.971 257 D CA 0.656 54.726 54.000 0.118 0.000 0.867 257 D CB -0.037 41.002 40.800 0.397 0.000 0.929 257 D HN 0.166 nan 8.370 nan 0.000 0.492 258 A N 0.213 122.851 122.820 -0.303 0.000 2.507 258 A HA 0.157 4.478 4.320 0.002 0.000 0.270 258 A C 1.881 179.358 177.584 -0.180 0.000 1.318 258 A CA 0.255 52.063 52.037 -0.380 0.000 0.924 258 A CB -0.206 18.327 19.000 -0.779 0.000 1.061 258 A HN 0.110 nan 8.150 nan 0.000 0.516 259 S N -0.432 115.208 115.700 -0.100 0.000 2.420 259 S HA -0.153 4.318 4.470 0.002 0.000 0.237 259 S C 1.462 176.037 174.600 -0.042 0.000 1.023 259 S CA 1.302 59.465 58.200 -0.062 0.000 0.991 259 S CB -0.341 62.841 63.200 -0.030 0.000 0.792 259 S HN 0.401 nan 8.310 nan 0.000 0.488 260 M N 0.865 120.450 119.600 -0.026 0.000 2.431 260 M HA 0.444 4.925 4.480 0.002 0.000 0.237 260 M C -0.205 176.088 176.300 -0.012 0.000 1.130 260 M CA 0.148 55.442 55.300 -0.010 0.000 1.002 260 M CB -0.429 32.177 32.600 0.010 0.000 1.524 260 M HN 0.308 nan 8.290 nan 0.000 0.482 261 I N 0.142 120.689 120.570 -0.038 0.000 2.307 261 I HA 0.262 4.433 4.170 0.002 0.000 0.289 261 I C 0.115 176.201 176.117 -0.051 0.000 1.021 261 I CA -0.157 61.121 61.300 -0.037 0.000 1.224 261 I CB 1.257 39.225 38.000 -0.054 0.000 1.376 261 I HN -0.085 nan 8.210 nan 0.000 0.470 262 T N 3.405 117.942 114.554 -0.029 0.000 2.942 262 T HA 0.515 4.866 4.350 0.002 0.000 0.327 262 T C 0.317 175.008 174.700 -0.014 0.000 1.360 262 T CA 0.289 62.372 62.100 -0.028 0.000 1.055 262 T CB 1.500 70.351 68.868 -0.029 0.000 1.261 262 T HN 0.926 nan 8.240 nan 0.000 0.485 263 G N 2.242 111.035 108.800 -0.013 0.000 2.160 263 G HA2 -0.194 3.767 3.960 0.002 0.000 0.251 263 G HA3 -0.194 3.767 3.960 0.002 0.000 0.251 263 G C 0.233 175.131 174.900 -0.003 0.000 1.008 263 G CA 1.062 46.158 45.100 -0.007 0.000 0.724 263 G HN 1.434 nan 8.290 nan 0.000 0.514 264 T N -2.602 111.950 114.554 -0.003 0.000 2.945 264 T HA 0.694 5.045 4.350 0.002 0.000 0.286 264 T C -0.051 174.652 174.700 0.006 0.000 1.025 264 T CA 0.203 62.306 62.100 0.005 0.000 1.039 264 T CB 2.387 71.263 68.868 0.014 0.000 1.068 264 T HN 0.292 nan 8.240 nan 0.000 0.497 265 T N 2.943 117.503 114.554 0.010 0.000 2.874 265 T HA 0.314 4.665 4.350 0.002 0.000 0.321 265 T C -0.381 174.330 174.700 0.019 0.000 1.075 265 T CA -0.346 61.759 62.100 0.009 0.000 0.966 265 T CB 0.822 69.693 68.868 0.004 0.000 1.001 265 T HN 0.669 nan 8.240 nan 0.000 0.476 266 Q N 4.374 124.189 119.800 0.025 0.000 2.344 266 Q HA 0.230 4.571 4.340 0.002 0.000 0.253 266 Q C -0.470 175.547 176.000 0.028 0.000 1.050 266 Q CA -0.284 55.543 55.803 0.040 0.000 0.912 266 Q CB -0.025 28.748 28.738 0.058 0.000 1.258 266 Q HN 0.474 nan 8.270 nan 0.000 0.443 267 I N 3.623 124.209 120.570 0.028 0.000 2.337 267 I HA 0.289 4.460 4.170 0.002 0.000 0.291 267 I C 0.009 176.139 176.117 0.022 0.000 1.046 267 I CA -0.225 61.087 61.300 0.020 0.000 1.324 267 I CB 0.561 38.576 38.000 0.025 0.000 1.409 267 I HN 0.732 nan 8.210 nan 0.000 0.494 268 A N 5.599 128.426 122.820 0.011 0.000 3.201 268 A HA 0.320 4.641 4.320 0.002 0.000 0.312 268 A C 0.466 178.051 177.584 0.001 0.000 1.011 268 A CA -0.484 51.561 52.037 0.012 0.000 0.987 268 A CB -0.460 18.549 19.000 0.015 0.000 1.060 268 A HN 0.674 nan 8.150 nan 0.000 0.505 269 D N -1.060 119.344 120.400 0.006 0.000 2.402 269 D HA 0.230 4.871 4.640 0.002 0.000 0.216 269 D C 1.087 177.394 176.300 0.011 0.000 1.128 269 D CA 0.428 54.425 54.000 -0.006 0.000 0.833 269 D CB -0.218 40.579 40.800 -0.006 0.000 0.971 269 D HN 0.815 nan 8.370 nan 0.000 0.503 270 G N -0.001 108.808 108.800 0.014 0.000 2.175 270 G HA2 -0.187 3.774 3.960 0.002 0.000 0.265 270 G HA3 -0.187 3.774 3.960 0.002 0.000 0.265 270 G C 1.192 176.098 174.900 0.009 0.000 0.979 270 G CA 0.616 45.712 45.100 -0.006 0.000 0.663 270 G HN 1.449 nan 8.290 nan 0.000 0.533 271 G N -2.647 106.213 108.800 0.100 0.000 2.218 271 G HA2 -0.137 3.824 3.960 0.002 0.000 0.216 271 G HA3 -0.137 3.824 3.960 0.002 0.000 0.216 271 G C 1.400 176.566 174.900 0.443 0.000 0.994 271 G CA 1.293 46.566 45.100 0.288 0.000 0.637 271 G HN 1.487 nan 8.290 nan 0.000 0.505 272 T N 1.524 116.201 114.554 0.205 0.000 2.572 272 T HA -0.342 4.009 4.350 0.002 0.000 0.258 272 T C 2.363 177.302 174.700 0.399 0.000 1.154 272 T CA 2.771 65.022 62.100 0.251 0.000 1.157 272 T CB -0.423 68.513 68.868 0.113 0.000 0.856 272 T HN 1.281 nan 8.240 nan 0.000 0.443 273 I N -0.527 120.183 120.570 0.233 0.000 3.578 273 I HA 0.443 4.614 4.170 0.002 0.000 0.295 273 I C 2.339 178.533 176.117 0.128 0.000 1.280 273 I CA 0.558 61.955 61.300 0.161 0.000 1.347 273 I CB -0.321 37.732 38.000 0.089 0.000 1.051 273 I HN 0.143 nan 8.210 nan 0.000 0.460 274 A N 1.232 124.155 122.820 0.171 0.000 2.066 274 A HA 0.595 4.916 4.320 0.002 0.000 0.218 274 A C 1.345 178.891 177.584 -0.063 0.000 1.157 274 A CA 0.935 53.017 52.037 0.076 0.000 0.670 274 A CB -0.363 18.712 19.000 0.124 0.000 0.804 274 A HN 0.626 nan 8.150 nan 0.000 0.453 275 A N -1.479 121.227 122.820 -0.189 0.000 2.593 275 A HA 0.651 4.972 4.320 0.002 0.000 0.290 275 A C -0.985 176.305 177.584 -0.489 0.000 1.126 275 A CA -0.654 51.081 52.037 -0.503 0.000 0.695 275 A CB 0.458 18.854 19.000 -1.007 0.000 1.290 275 A HN 0.224 nan 8.150 nan 0.000 0.414 276 L N 1.478 122.468 121.223 -0.390 0.000 2.312 276 L HA 0.240 4.581 4.340 0.002 0.000 0.287 276 L C -0.617 176.113 176.870 -0.234 0.000 1.091 276 L CA -0.050 54.666 54.840 -0.206 0.000 0.846 276 L CB -0.220 41.772 42.059 -0.110 0.000 1.219 276 L HN 0.744 nan 8.230 nan 0.000 0.439 277 W N 0.000 121.314 121.300 0.023 0.000 2.388 277 W HA 0.000 4.662 4.660 0.004 0.000 0.303 277 W CA 0.000 57.358 57.345 0.022 0.000 1.226 277 W CB 0.000 29.478 29.460 0.030 0.000 1.126 277 W HN 0.000 nan 8.180 nan 0.000 0.535