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 2qqp_1_G DATA FIRST_RESID 39 DATA SEQUENCE EQATILKPQL LPGESVAPSG GRGTMDPPVH EICAQSIDPS EGAVGWFYKY DATA SEQUENCE MDPAGAVESG KALGEFSKVP DGLLRYSVDA EQRPIVTIEC PTVSESDLPL DATA SEQUENCE DGKLWRVSFI SFPAFRLNFI ALANINNEAL TLETRNTFIQ TLNNITNWRD DATA SEQUENCE LGTGQWAQFA PGWYYSIYVL PNTYAMAEIG DRTDSVTQFR KVYKGITFEF DATA SEQUENCE NAPTLIDQGW WVGAHIPVKP QSETIPAAER FSAGSMTVSA SNAIFQPSNT DATA SEQUENCE VARIVWSITP LPVATVALTT GTGGTNNTSG KFFSVEIDGN VNSVWTFTAP DATA SEQUENCE ASILAEGEPF AEEGDTTSFS MTTITADTVV YSVSSSLTGS SVIVRGVTKG DATA SEQUENCE SGVSITPVTV GIDTEAVNRL SIEMPALTTE EVTTNVPKYE QFLCKESGGA DATA SEQUENCE YIVHYKMNNP VFEMTGEENF GGFQFHYPGY DPENNALGLR GIVDTFENNF DATA SEQUENCE SSAVVHFWGI SQSATIVCKT YDGWEGTTNA GSTVGQFAHT GAEEEDEVVQ DATA SEQUENCE LANRLQMELT GVYQADDN 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 39 E HA 0.000 nan 4.350 nan 0.000 0.291 39 E C 0.000 176.619 176.600 0.032 0.000 1.382 39 E CA 0.000 56.414 56.400 0.023 0.000 0.976 39 E CB 0.000 29.711 29.700 0.019 0.000 0.812 40 Q N 0.833 120.655 119.800 0.037 0.000 2.312 40 Q HA 0.759 5.099 4.340 0.000 0.000 0.236 40 Q C -1.448 174.585 176.000 0.055 0.000 0.965 40 Q CA 0.287 56.123 55.803 0.054 0.000 0.894 40 Q CB 1.593 30.366 28.738 0.058 0.000 1.225 40 Q HN 0.568 nan 8.270 nan 0.000 0.478 41 A N 1.169 124.034 122.820 0.076 0.000 2.599 41 A HA 0.679 4.999 4.320 0.000 0.000 0.294 41 A C -1.474 176.143 177.584 0.055 0.000 1.055 41 A CA -0.604 51.464 52.037 0.052 0.000 0.683 41 A CB 1.640 20.658 19.000 0.029 0.000 1.278 41 A HN 0.609 nan 8.150 nan 0.000 0.412 42 T N 1.987 116.536 114.554 -0.008 0.000 3.050 42 T HA 0.531 4.881 4.350 0.000 0.000 0.310 42 T C -0.500 174.127 174.700 -0.121 0.000 0.978 42 T CA -0.065 61.954 62.100 -0.134 0.000 1.013 42 T CB 0.285 69.070 68.868 -0.139 0.000 1.000 42 T HN 0.542 nan 8.240 nan 0.000 0.447 43 I N 3.049 123.539 120.570 -0.135 0.000 2.566 43 I HA 0.588 4.758 4.170 0.000 0.000 0.303 43 I C -0.540 175.522 176.117 -0.093 0.000 0.983 43 I CA -1.181 60.068 61.300 -0.085 0.000 1.235 43 I CB 1.384 39.350 38.000 -0.057 0.000 1.386 43 I HN 0.361 nan 8.210 nan 0.000 0.494 44 L N 4.899 126.087 121.223 -0.058 0.000 2.406 44 L HA 0.421 4.761 4.340 0.000 0.000 0.270 44 L C -0.689 176.164 176.870 -0.029 0.000 0.982 44 L CA -0.787 54.025 54.840 -0.047 0.000 0.843 44 L CB 1.395 43.430 42.059 -0.039 0.000 1.225 44 L HN 0.513 nan 8.230 nan 0.000 0.412 45 K N 4.700 125.085 120.400 -0.025 0.000 2.349 45 K HA 0.275 4.595 4.320 0.000 0.000 0.289 45 K C -2.122 174.472 176.600 -0.011 0.000 1.064 45 K CA -1.534 54.744 56.287 -0.016 0.000 0.947 45 K CB 0.343 32.835 32.500 -0.013 0.000 1.007 45 K HN 0.306 nan 8.250 nan 0.000 0.478 46 P HA -0.109 nan 4.420 nan 0.000 0.269 46 P C -0.010 177.287 177.300 -0.004 0.000 1.211 46 P CA -0.022 63.075 63.100 -0.006 0.000 0.781 46 P CB 0.757 32.454 31.700 -0.005 0.000 0.877 47 Q N 0.004 119.802 119.800 -0.003 0.000 2.378 47 Q HA 0.156 4.496 4.340 0.000 0.000 0.205 47 Q C 0.796 176.795 176.000 -0.001 0.000 0.954 47 Q CA 0.777 56.579 55.803 -0.001 0.000 0.901 47 Q CB -0.097 28.640 28.738 -0.002 0.000 0.981 47 Q HN 0.505 nan 8.270 nan 0.000 0.483 48 L N -0.318 120.904 121.223 -0.002 0.000 2.298 48 L HA 0.476 4.816 4.340 0.000 0.000 0.268 48 L C -0.191 176.678 176.870 -0.001 0.000 1.010 48 L CA -0.988 53.851 54.840 -0.001 0.000 0.812 48 L CB 1.197 43.255 42.059 -0.002 0.000 1.331 48 L HN -0.073 nan 8.230 nan 0.000 0.450 49 L N 0.631 121.854 121.223 -0.001 0.000 2.334 49 L HA 0.444 4.784 4.340 0.000 0.000 0.272 49 L C -2.281 174.588 176.870 -0.001 0.000 1.020 49 L CA -1.929 52.911 54.840 -0.000 0.000 0.812 49 L CB 1.518 43.578 42.059 0.001 0.000 1.264 49 L HN 0.228 nan 8.230 nan 0.000 0.439 50 P HA 0.029 nan 4.420 nan 0.000 0.258 50 P C 0.673 177.972 177.300 -0.001 0.000 1.187 50 P CA 1.011 64.111 63.100 -0.001 0.000 0.767 50 P CB 0.456 32.156 31.700 -0.001 0.000 0.770 51 G N 2.567 111.366 108.800 -0.001 0.000 2.258 51 G HA2 -0.226 3.734 3.960 0.000 0.000 0.233 51 G HA3 -0.226 3.734 3.960 0.000 0.000 0.233 51 G C 0.104 175.003 174.900 -0.001 0.000 1.006 51 G CA -0.474 44.626 45.100 -0.001 0.000 0.620 51 G HN 0.534 nan 8.290 nan 0.000 0.511 52 E N 1.808 122.008 120.200 -0.001 0.000 2.417 52 E HA 0.374 4.724 4.350 0.000 0.000 0.261 52 E C 0.533 177.133 176.600 -0.001 0.000 1.000 52 E CA 0.671 57.071 56.400 -0.001 0.000 0.919 52 E CB 0.676 30.376 29.700 -0.001 0.000 0.955 52 E HN 0.568 nan 8.360 nan 0.000 0.455 53 S N 2.074 117.773 115.700 -0.002 0.000 2.410 53 S HA 0.381 4.851 4.470 0.000 0.000 0.304 53 S C -0.324 174.274 174.600 -0.002 0.000 1.095 53 S CA -0.901 57.298 58.200 -0.002 0.000 1.089 53 S CB 0.959 64.158 63.200 -0.002 0.000 0.968 53 S HN 0.186 nan 8.310 nan 0.000 0.480 54 V N 3.465 123.378 119.914 -0.003 0.000 2.495 54 V HA 0.726 4.846 4.120 0.000 0.000 0.298 54 V C 0.833 176.925 176.094 -0.004 0.000 1.031 54 V CA -0.718 61.580 62.300 -0.003 0.000 0.871 54 V CB 1.307 33.128 31.823 -0.004 0.000 0.988 54 V HN 1.187 nan 8.190 nan 0.000 0.432 55 A N 8.018 130.835 122.820 -0.004 0.000 2.475 55 A HA 0.388 4.708 4.320 0.000 0.000 0.239 55 A C -0.874 176.707 177.584 -0.005 0.000 1.087 55 A CA -0.308 51.726 52.037 -0.005 0.000 0.779 55 A CB -0.272 18.725 19.000 -0.005 0.000 1.036 55 A HN 0.724 nan 8.150 nan 0.000 0.506 56 P HA -0.160 nan 4.420 nan 0.000 0.203 56 P C 1.553 178.849 177.300 -0.007 0.000 1.202 56 P CA 2.086 65.183 63.100 -0.006 0.000 0.917 56 P CB -0.636 31.060 31.700 -0.006 0.000 0.750 57 S N -0.146 115.549 115.700 -0.008 0.000 2.490 57 S HA -0.229 4.241 4.470 0.000 0.000 0.291 57 S C 1.638 176.232 174.600 -0.010 0.000 1.182 57 S CA 1.728 59.922 58.200 -0.009 0.000 1.215 57 S CB -2.201 60.994 63.200 -0.009 0.000 1.176 57 S HN 0.606 nan 8.310 nan 0.000 0.440 58 G N -0.240 108.555 108.800 -0.009 0.000 2.583 58 G HA2 0.625 4.585 3.960 0.000 0.000 0.280 58 G HA3 0.625 4.585 3.960 0.000 0.000 0.280 58 G C 0.420 175.314 174.900 -0.009 0.000 1.376 58 G CA -0.218 44.876 45.100 -0.010 0.000 1.043 58 G HN 1.476 nan 8.290 nan 0.000 0.538 59 G N -0.876 107.918 108.800 -0.009 0.000 2.456 59 G HA2 0.033 3.993 3.960 0.000 0.000 0.204 59 G HA3 0.033 3.993 3.960 0.000 0.000 0.204 59 G C -0.096 174.798 174.900 -0.010 0.000 1.193 59 G CA 0.164 45.259 45.100 -0.008 0.000 1.220 59 G HN 0.828 nan 8.290 nan 0.000 0.565 60 R N 1.135 121.630 120.500 -0.009 0.000 2.404 60 R HA 0.583 4.923 4.340 0.000 0.000 0.291 60 R C 1.499 177.790 176.300 -0.015 0.000 1.025 60 R CA 0.784 56.877 56.100 -0.010 0.000 0.991 60 R CB 1.132 31.429 30.300 -0.005 0.000 1.053 60 R HN 0.968 nan 8.270 nan 0.000 0.479 61 G N 1.425 110.212 108.800 -0.021 0.000 2.545 61 G HA2 -0.077 3.883 3.960 0.000 0.000 0.212 61 G HA3 -0.077 3.883 3.960 0.000 0.000 0.212 61 G C 0.274 175.158 174.900 -0.026 0.000 1.144 61 G CA 0.311 45.395 45.100 -0.026 0.000 0.813 61 G HN 0.552 nan 8.290 nan 0.000 0.531 62 T N 0.629 115.170 114.554 -0.022 0.000 2.909 62 T HA 0.543 4.893 4.350 0.000 0.000 0.286 62 T C -0.016 174.685 174.700 0.003 0.000 1.002 62 T CA -0.601 61.492 62.100 -0.012 0.000 1.074 62 T CB 1.072 69.939 68.868 -0.002 0.000 0.984 62 T HN 0.214 nan 8.240 nan 0.000 0.495 63 M N 3.027 122.633 119.600 0.010 0.000 2.706 63 M HA 0.635 5.115 4.480 0.000 0.000 0.304 63 M C -1.146 175.173 176.300 0.033 0.000 1.217 63 M CA -0.228 55.081 55.300 0.014 0.000 0.922 63 M CB 1.461 34.066 32.600 0.009 0.000 1.637 63 M HN 0.278 nan 8.290 nan 0.000 0.492 64 D N 3.280 123.695 120.400 0.025 0.000 2.274 64 D HA 0.427 5.067 4.640 0.000 0.000 0.239 64 D C -2.379 173.939 176.300 0.030 0.000 1.104 64 D CA -1.030 52.988 54.000 0.029 0.000 0.840 64 D CB 0.865 41.670 40.800 0.009 0.000 1.100 64 D HN 0.415 nan 8.370 nan 0.000 0.477 65 P HA 0.075 nan 4.420 nan 0.000 0.263 65 P C -2.407 174.899 177.300 0.011 0.000 1.195 65 P CA -0.932 62.204 63.100 0.061 0.000 0.762 65 P CB -0.249 31.513 31.700 0.103 0.000 0.799 66 P HA -0.029 nan 4.420 nan 0.000 0.264 66 P C -0.242 176.966 177.300 -0.153 0.000 1.183 66 P CA 0.271 63.307 63.100 -0.106 0.000 0.763 66 P CB 0.419 32.031 31.700 -0.147 0.000 0.807 67 V N 5.234 125.047 119.914 -0.167 0.000 2.461 67 V HA 0.145 4.265 4.120 0.000 0.000 0.275 67 V C 0.702 176.667 176.094 -0.215 0.000 1.047 67 V CA -0.203 62.031 62.300 -0.111 0.000 0.955 67 V CB 0.016 31.804 31.823 -0.058 0.000 0.988 67 V HN 0.580 nan 8.190 nan 0.000 0.471 68 H N 4.104 123.188 119.070 0.024 0.000 2.551 68 H HA 0.493 5.049 4.556 0.000 0.000 0.321 68 H C -0.444 174.902 175.328 0.031 0.000 1.028 68 H CA -0.395 55.670 56.048 0.029 0.000 1.215 68 H CB 1.586 31.370 29.762 0.036 0.000 1.414 68 H HN 0.701 nan 8.280 nan 0.000 0.480 69 E N 3.301 123.571 120.200 0.115 0.000 2.207 69 E HA 0.356 4.706 4.350 0.000 0.000 0.270 69 E C -0.046 176.599 176.600 0.075 0.000 0.927 69 E CA -0.851 55.597 56.400 0.080 0.000 0.799 69 E CB 2.456 32.181 29.700 0.041 0.000 1.172 69 E HN 0.473 nan 8.360 nan 0.000 0.404 70 I N 2.623 123.230 120.570 0.061 0.000 2.268 70 I HA 0.128 4.298 4.170 0.000 0.000 0.290 70 I C -0.221 175.914 176.117 0.030 0.000 1.125 70 I CA -0.689 60.640 61.300 0.049 0.000 1.236 70 I CB 0.033 38.063 38.000 0.049 0.000 1.469 70 I HN 0.421 nan 8.210 nan 0.000 0.512 71 C N 5.523 124.840 119.300 0.028 0.000 2.592 71 C HA 0.383 4.843 4.460 0.000 0.000 0.408 71 C C 1.132 176.129 174.990 0.012 0.000 1.436 71 C CA -0.298 58.731 59.018 0.018 0.000 1.595 71 C CB -1.393 26.357 27.740 0.018 0.000 2.487 71 C HN 0.805 nan 8.230 nan 0.000 0.610 72 A N 2.724 125.547 122.820 0.005 0.000 2.384 72 A HA 0.498 4.818 4.320 0.000 0.000 0.312 72 A C 0.676 178.259 177.584 -0.002 0.000 1.113 72 A CA -0.491 51.545 52.037 -0.001 0.000 0.779 72 A CB 0.607 19.600 19.000 -0.011 0.000 1.307 72 A HN 0.827 nan 8.150 nan 0.000 0.436 73 Q N 0.336 120.135 119.800 -0.002 0.000 2.576 73 Q HA -0.147 4.193 4.340 0.000 0.000 0.218 73 Q C 0.740 176.738 176.000 -0.003 0.000 0.983 73 Q CA 1.888 57.691 55.803 -0.001 0.000 0.920 73 Q CB -0.059 28.679 28.738 -0.001 0.000 0.973 73 Q HN 0.895 nan 8.270 nan 0.000 0.528 74 S N -1.503 114.193 115.700 -0.006 0.000 2.617 74 S HA 0.255 4.726 4.470 0.000 0.000 0.278 74 S C 0.359 174.954 174.600 -0.009 0.000 1.082 74 S CA -0.177 58.019 58.200 -0.007 0.000 1.228 74 S CB 0.101 63.295 63.200 -0.010 0.000 1.130 74 S HN 0.400 nan 8.310 nan 0.000 0.621 75 I N -0.984 119.579 120.570 -0.011 0.000 3.099 75 I HA 0.662 4.832 4.170 0.000 0.000 0.308 75 I C -2.426 173.686 176.117 -0.008 0.000 1.405 75 I CA -0.962 60.331 61.300 -0.011 0.000 0.953 75 I CB 2.064 40.051 38.000 -0.021 0.000 1.324 75 I HN -0.025 nan 8.210 nan 0.000 0.495 76 D N 1.297 121.696 120.400 -0.002 0.000 2.714 76 D HA 0.346 4.986 4.640 0.000 0.000 0.264 76 D C -2.927 173.381 176.300 0.014 0.000 1.231 76 D CA -1.258 52.746 54.000 0.007 0.000 0.802 76 D CB 0.930 41.736 40.800 0.011 0.000 1.319 76 D HN 0.383 nan 8.370 nan 0.000 0.528 77 P HA 0.080 nan 4.420 nan 0.000 0.273 77 P C 0.184 177.514 177.300 0.050 0.000 1.250 77 P CA -0.108 63.007 63.100 0.026 0.000 0.793 77 P CB 0.924 32.632 31.700 0.012 0.000 1.011 78 S N -1.208 114.532 115.700 0.068 0.000 2.651 78 S HA 0.212 4.683 4.470 0.000 0.000 0.291 78 S C 1.206 175.881 174.600 0.124 0.000 1.141 78 S CA -0.669 57.587 58.200 0.092 0.000 1.027 78 S CB 0.991 64.237 63.200 0.076 0.000 1.043 78 S HN 0.477 nan 8.310 nan 0.000 0.530 79 E N 1.588 121.875 120.200 0.145 0.000 2.130 79 E HA -0.130 4.221 4.350 0.000 0.000 0.196 79 E C 1.905 178.632 176.600 0.213 0.000 0.998 79 E CA 1.181 57.684 56.400 0.172 0.000 0.806 79 E CB -0.904 28.890 29.700 0.156 0.000 0.738 79 E HN 0.881 nan 8.360 nan 0.000 0.459 80 G N 0.876 109.779 108.800 0.171 0.000 2.527 80 G HA2 -0.123 3.837 3.960 0.000 0.000 0.219 80 G HA3 -0.123 3.837 3.960 0.000 0.000 0.219 80 G C 1.346 176.391 174.900 0.242 0.000 1.117 80 G CA 0.866 46.067 45.100 0.170 0.000 0.759 80 G HN 0.375 nan 8.290 nan 0.000 0.556 81 A N 0.030 122.994 122.820 0.240 0.000 2.179 81 A HA 0.368 4.688 4.320 0.000 0.000 0.224 81 A C 2.414 180.245 177.584 0.412 0.000 1.759 81 A CA 1.113 53.337 52.037 0.313 0.000 0.688 81 A CB -0.708 18.404 19.000 0.187 0.000 1.342 81 A HN 0.269 nan 8.150 nan 0.000 0.543 82 V N 0.932 120.994 119.914 0.247 0.000 2.233 82 V HA -0.361 3.759 4.120 0.000 0.000 0.256 82 V C 2.789 179.082 176.094 0.331 0.000 1.069 82 V CA 2.565 64.979 62.300 0.190 0.000 1.054 82 V CB -2.114 29.813 31.823 0.173 0.000 0.664 82 V HN 0.711 nan 8.190 nan 0.000 0.453 83 G N -1.031 107.991 108.800 0.370 0.000 2.719 83 G HA2 -0.400 3.560 3.960 0.000 0.000 0.219 83 G HA3 -0.400 3.560 3.960 0.000 0.000 0.219 83 G C 1.111 176.231 174.900 0.368 0.000 1.234 83 G CA 1.568 46.906 45.100 0.396 0.000 0.788 83 G HN 0.679 nan 8.290 nan 0.000 0.619 84 W N 1.116 122.609 121.300 0.322 0.000 2.277 84 W HA -0.161 4.499 4.660 0.000 0.000 0.330 84 W C 2.245 178.899 176.519 0.224 0.000 1.263 84 W CA 2.347 59.853 57.345 0.269 0.000 1.211 84 W CB -1.216 28.381 29.460 0.228 0.000 1.167 84 W HN 0.206 nan 8.180 nan 0.000 0.459 85 F N 0.283 120.108 119.950 -0.210 0.000 2.138 85 F HA -0.481 4.046 4.527 0.000 0.000 0.290 85 F C 2.294 177.771 175.800 -0.538 0.000 1.133 85 F CA 2.953 60.598 58.000 -0.592 0.000 1.280 85 F CB -1.664 37.133 39.000 -0.338 0.000 0.924 85 F HN 0.169 nan 8.300 nan 0.000 0.528 86 Y N 0.068 120.237 120.300 -0.218 0.000 2.014 86 Y HA -0.354 4.196 4.550 0.000 0.000 0.272 86 Y C 2.689 178.306 175.900 -0.471 0.000 1.164 86 Y CA 1.638 59.523 58.100 -0.358 0.000 1.114 86 Y CB -0.613 37.777 38.460 -0.116 0.000 0.961 86 Y HN 0.032 nan 8.280 nan 0.000 0.489 87 K N 0.015 120.224 120.400 -0.318 0.000 2.015 87 K HA -0.313 4.007 4.320 0.000 0.000 0.220 87 K C 1.924 178.221 176.600 -0.506 0.000 1.055 87 K CA 2.170 58.096 56.287 -0.601 0.000 0.951 87 K CB -1.443 30.485 32.500 -0.954 0.000 0.725 87 K HN 0.502 nan 8.250 nan 0.000 0.449 88 Y N 0.347 120.228 120.300 -0.699 0.000 2.132 88 Y HA -0.354 4.196 4.550 0.000 0.000 0.280 88 Y C 2.523 178.245 175.900 -0.297 0.000 1.193 88 Y CA 2.029 59.880 58.100 -0.416 0.000 1.157 88 Y CB -0.060 37.787 38.460 -1.022 0.000 0.966 88 Y HN 0.054 nan 8.280 nan 0.000 0.511 89 M N -0.453 118.815 119.600 -0.553 0.000 2.160 89 M HA -0.072 4.408 4.480 0.000 0.000 0.264 89 M C 0.107 176.242 176.300 -0.275 0.000 1.073 89 M CA 1.603 56.584 55.300 -0.531 0.000 1.142 89 M CB 0.299 32.482 32.600 -0.695 0.000 1.358 89 M HN 0.116 nan 8.290 nan 0.000 0.422 90 D N -0.677 119.608 120.400 -0.192 0.000 2.735 90 D HA 0.216 4.856 4.640 0.000 0.000 0.291 90 D C -2.215 174.041 176.300 -0.073 0.000 1.205 90 D CA -1.470 52.516 54.000 -0.025 0.000 0.777 90 D CB 0.628 41.383 40.800 -0.075 0.000 1.234 90 D HN 0.075 nan 8.370 nan 0.000 0.520 91 P HA -0.162 nan 4.420 nan 0.000 0.224 91 P C 0.724 177.783 177.300 -0.400 0.000 1.138 91 P CA 0.959 63.960 63.100 -0.165 0.000 0.780 91 P CB 0.537 32.351 31.700 0.189 0.000 0.755 92 A N -0.369 122.244 122.820 -0.344 0.000 2.016 92 A HA 0.402 4.722 4.320 0.000 0.000 0.202 92 A C 2.423 179.705 177.584 -0.503 0.000 1.632 92 A CA 0.754 52.382 52.037 -0.681 0.000 0.891 92 A CB -1.092 17.537 19.000 -0.620 0.000 1.103 92 A HN 0.202 nan 8.150 nan 0.000 0.547 93 G N -0.004 108.545 108.800 -0.418 0.000 2.498 93 G HA2 0.118 4.078 3.960 0.000 0.000 0.219 93 G HA3 0.118 4.078 3.960 0.000 0.000 0.219 93 G C 1.456 176.175 174.900 -0.302 0.000 1.119 93 G CA 1.392 46.288 45.100 -0.340 0.000 0.766 93 G HN 0.773 nan 8.290 nan 0.000 0.552 94 A N 0.192 122.826 122.820 -0.310 0.000 1.968 94 A HA 0.180 4.500 4.320 0.000 0.000 0.217 94 A C 2.561 179.948 177.584 -0.329 0.000 1.169 94 A CA 1.814 53.659 52.037 -0.321 0.000 0.638 94 A CB -0.409 18.432 19.000 -0.265 0.000 0.812 94 A HN 0.792 nan 8.150 nan 0.000 0.446 95 V N -0.919 118.785 119.914 -0.349 0.000 2.426 95 V HA -0.074 4.046 4.120 0.000 0.000 0.242 95 V C 1.836 177.799 176.094 -0.217 0.000 1.036 95 V CA 2.029 64.152 62.300 -0.295 0.000 1.044 95 V CB -0.632 31.003 31.823 -0.313 0.000 0.688 95 V HN 0.582 nan 8.190 nan 0.000 0.462 96 E N 1.010 121.067 120.200 -0.238 0.000 2.110 96 E HA -0.193 4.157 4.350 0.000 0.000 0.193 96 E C 2.353 178.853 176.600 -0.167 0.000 0.988 96 E CA 1.686 57.978 56.400 -0.181 0.000 0.804 96 E CB -0.251 29.328 29.700 -0.202 0.000 0.745 96 E HN 0.740 nan 8.360 nan 0.000 0.458 97 S N -0.547 115.030 115.700 -0.205 0.000 2.355 97 S HA -0.039 4.431 4.470 0.000 0.000 0.222 97 S C 1.447 175.941 174.600 -0.177 0.000 1.031 97 S CA 1.496 59.578 58.200 -0.197 0.000 0.993 97 S CB 0.063 63.113 63.200 -0.251 0.000 0.859 97 S HN 0.403 nan 8.310 nan 0.000 0.453 98 G N 0.685 109.370 108.800 -0.192 0.000 2.247 98 G HA2 -0.063 3.897 3.960 0.000 0.000 0.111 98 G HA3 -0.063 3.897 3.960 0.000 0.000 0.111 98 G C 0.298 175.099 174.900 -0.166 0.000 1.045 98 G CA 0.172 45.185 45.100 -0.144 0.000 0.715 98 G HN 0.499 nan 8.290 nan 0.000 0.485 99 K N -0.309 119.946 120.400 -0.242 0.000 2.412 99 K HA 0.474 4.794 4.320 0.000 0.000 0.202 99 K C 1.205 177.780 176.600 -0.042 0.000 1.102 99 K CA 0.417 56.544 56.287 -0.267 0.000 1.027 99 K CB 1.357 33.334 32.500 -0.872 0.000 0.931 99 K HN 0.753 nan 8.250 nan 0.000 0.557 100 A N 3.055 125.795 122.820 -0.134 0.000 2.899 100 A HA 0.258 4.578 4.320 0.000 0.000 0.287 100 A C 0.099 177.743 177.584 0.099 0.000 1.715 100 A CA -0.071 51.843 52.037 -0.205 0.000 1.393 100 A CB -1.017 17.655 19.000 -0.546 0.000 1.070 100 A HN 0.186 nan 8.150 nan 0.000 0.587 101 L N 1.901 123.283 121.223 0.264 0.000 2.307 101 L HA 0.631 4.971 4.340 0.000 0.000 0.282 101 L C 1.312 178.415 176.870 0.387 0.000 1.051 101 L CA 0.025 55.046 54.840 0.302 0.000 0.804 101 L CB 0.848 43.035 42.059 0.212 0.000 1.197 101 L HN 0.885 nan 8.230 nan 0.000 0.431 102 G N 2.923 111.885 108.800 0.271 0.000 2.582 102 G HA2 -0.294 3.666 3.960 0.000 0.000 0.288 102 G HA3 -0.294 3.666 3.960 0.000 0.000 0.288 102 G C 0.045 174.937 174.900 -0.013 0.000 1.247 102 G CA -0.085 45.102 45.100 0.146 0.000 0.972 102 G HN 0.767 nan 8.290 nan 0.000 0.557 103 E N 1.535 121.694 120.200 -0.069 0.000 1.972 103 E HA 0.327 4.677 4.350 0.000 0.000 0.292 103 E C 1.221 177.731 176.600 -0.149 0.000 1.193 103 E CA 0.071 56.328 56.400 -0.238 0.000 1.228 103 E CB -0.410 29.208 29.700 -0.137 0.000 1.167 103 E HN 0.502 nan 8.360 nan 0.000 0.479 104 F N -0.158 119.899 119.950 0.178 0.000 2.546 104 F HA -0.047 4.480 4.527 0.000 0.000 0.298 104 F C 1.568 177.602 175.800 0.391 0.000 1.120 104 F CA -0.112 58.052 58.000 0.273 0.000 1.456 104 F CB -0.399 38.718 39.000 0.196 0.000 1.088 104 F HN 0.030 nan 8.300 nan 0.000 0.572 105 S N -0.295 115.491 115.700 0.142 0.000 2.815 105 S HA 0.299 4.769 4.470 0.000 0.000 0.254 105 S C -0.045 174.586 174.600 0.053 0.000 1.197 105 S CA -0.605 57.770 58.200 0.291 0.000 1.216 105 S CB -0.802 62.415 63.200 0.029 0.000 0.871 105 S HN 0.432 nan 8.310 nan 0.000 0.473 106 K N 1.198 121.620 120.400 0.038 0.000 2.687 106 K HA 0.293 4.613 4.320 0.000 0.000 0.249 106 K C -1.261 175.090 176.600 -0.416 0.000 0.994 106 K CA -0.507 55.683 56.287 -0.162 0.000 0.913 106 K CB 2.236 34.648 32.500 -0.146 0.000 1.202 106 K HN 0.107 nan 8.250 nan 0.000 0.460 107 V N 5.317 124.821 119.914 -0.684 0.000 2.434 107 V HA 0.024 4.144 4.120 0.000 0.000 0.281 107 V C -1.739 173.921 176.094 -0.724 0.000 1.005 107 V CA -0.859 60.708 62.300 -1.222 0.000 1.089 107 V CB -0.210 30.981 31.823 -1.053 0.000 0.978 107 V HN 0.597 nan 8.190 nan 0.000 0.474 108 P HA 0.147 nan 4.420 nan 0.000 0.264 108 P C -0.490 176.694 177.300 -0.193 0.000 1.537 108 P CA 0.113 63.047 63.100 -0.277 0.000 1.189 108 P CB 0.244 31.880 31.700 -0.108 0.000 1.687 109 D N 1.365 121.674 120.400 -0.152 0.000 3.118 109 D HA 0.078 4.718 4.640 0.000 0.000 0.352 109 D C 1.001 177.268 176.300 -0.056 0.000 1.498 109 D CA -0.753 53.205 54.000 -0.070 0.000 0.759 109 D CB -0.915 39.867 40.800 -0.030 0.000 1.251 109 D HN 0.254 nan 8.370 nan 0.000 0.504 110 G N 1.306 110.070 108.800 -0.061 0.000 2.386 110 G HA2 -0.284 3.676 3.960 0.000 0.000 0.286 110 G HA3 -0.284 3.676 3.960 0.000 0.000 0.286 110 G C 0.728 175.602 174.900 -0.044 0.000 0.831 110 G CA 1.191 46.262 45.100 -0.048 0.000 1.018 110 G HN 0.503 nan 8.290 nan 0.000 0.486 111 L N -0.956 120.233 121.223 -0.056 0.000 2.286 111 L HA 0.531 4.871 4.340 0.000 0.000 0.203 111 L C 1.062 177.894 176.870 -0.063 0.000 1.068 111 L CA 0.763 55.573 54.840 -0.049 0.000 0.811 111 L CB 0.003 42.037 42.059 -0.043 0.000 0.989 111 L HN 0.148 nan 8.230 nan 0.000 0.467 112 L N -0.070 121.101 121.223 -0.087 0.000 2.343 112 L HA 0.403 4.743 4.340 0.000 0.000 0.275 112 L C 1.487 178.310 176.870 -0.079 0.000 1.056 112 L CA 0.275 55.045 54.840 -0.116 0.000 0.804 112 L CB 1.252 43.209 42.059 -0.170 0.000 1.203 112 L HN 0.077 nan 8.230 nan 0.000 0.440 113 R N 1.746 122.212 120.500 -0.056 0.000 2.055 113 R HA 0.027 4.367 4.340 0.000 0.000 0.226 113 R C -0.499 175.852 176.300 0.085 0.000 1.135 113 R CA 1.028 57.146 56.100 0.030 0.000 0.959 113 R CB -0.108 30.249 30.300 0.094 0.000 0.854 113 R HN 0.650 nan 8.270 nan 0.000 0.431 114 Y N -1.318 118.984 120.300 0.003 0.000 2.549 114 Y HA 0.704 5.254 4.550 0.000 0.000 0.339 114 Y C -0.490 175.421 175.900 0.019 0.000 1.053 114 Y CA -1.355 56.755 58.100 0.017 0.000 1.105 114 Y CB 1.842 40.326 38.460 0.041 0.000 1.258 114 Y HN -0.138 nan 8.280 nan 0.000 0.478 115 S N 1.528 117.313 115.700 0.143 0.000 2.567 115 S HA 0.715 5.185 4.470 0.000 0.000 0.270 115 S C -2.379 172.315 174.600 0.156 0.000 1.152 115 S CA -0.679 57.540 58.200 0.031 0.000 0.835 115 S CB 1.262 64.417 63.200 -0.075 0.000 1.115 115 S HN 0.832 nan 8.310 nan 0.000 0.459 116 V N 3.922 123.905 119.914 0.116 0.000 2.448 116 V HA 0.578 4.698 4.120 0.000 0.000 0.295 116 V C -1.116 174.889 176.094 -0.148 0.000 1.025 116 V CA -0.661 61.694 62.300 0.092 0.000 0.859 116 V CB 1.683 33.613 31.823 0.178 0.000 0.988 116 V HN 0.936 nan 8.190 nan 0.000 0.431 117 D N 3.278 123.550 120.400 -0.214 0.000 2.419 117 D HA 0.902 5.542 4.640 0.000 0.000 0.234 117 D C -0.496 175.491 176.300 -0.523 0.000 1.014 117 D CA -0.989 52.780 54.000 -0.384 0.000 0.919 117 D CB 2.428 43.098 40.800 -0.217 0.000 1.366 117 D HN 0.926 nan 8.370 nan 0.000 0.490 118 A N 0.259 122.689 122.820 -0.651 0.000 2.599 118 A HA 0.416 4.736 4.320 0.000 0.000 0.306 118 A C -1.226 176.169 177.584 -0.315 0.000 1.014 118 A CA -0.913 50.835 52.037 -0.482 0.000 0.784 118 A CB 0.786 19.470 19.000 -0.527 0.000 1.229 118 A HN 0.632 nan 8.150 nan 0.000 0.398 119 E N 1.072 121.285 120.200 0.021 0.000 2.227 119 E HA 0.644 4.994 4.350 0.000 0.000 0.268 119 E C -0.804 175.887 176.600 0.153 0.000 0.990 119 E CA -0.430 56.103 56.400 0.221 0.000 0.856 119 E CB 1.068 31.076 29.700 0.513 0.000 1.159 119 E HN 0.594 nan 8.360 nan 0.000 0.401 120 Q N 2.373 122.261 119.800 0.146 0.000 2.285 120 Q HA 0.350 4.690 4.340 0.000 0.000 0.269 120 Q C -0.956 175.010 176.000 -0.057 0.000 1.030 120 Q CA -0.555 55.284 55.803 0.061 0.000 0.788 120 Q CB 2.203 30.994 28.738 0.090 0.000 1.266 120 Q HN 0.478 nan 8.270 nan 0.000 0.438 121 R N 1.089 121.492 120.500 -0.163 0.000 2.903 121 R HA 0.279 4.619 4.340 0.000 0.000 0.363 121 R C -2.415 173.724 176.300 -0.269 0.000 1.161 121 R CA -1.481 54.375 56.100 -0.408 0.000 1.109 121 R CB -0.104 29.847 30.300 -0.582 0.000 1.399 121 R HN 0.331 nan 8.270 nan 0.000 0.587 122 P HA 0.020 nan 4.420 nan 0.000 0.267 122 P C -0.316 176.910 177.300 -0.124 0.000 1.200 122 P CA 0.358 63.386 63.100 -0.119 0.000 0.772 122 P CB 1.113 32.758 31.700 -0.091 0.000 0.855 123 I N 2.283 122.791 120.570 -0.103 0.000 2.517 123 I HA 0.213 4.383 4.170 0.000 0.000 0.280 123 I C -0.149 175.918 176.117 -0.083 0.000 1.061 123 I CA -0.921 60.321 61.300 -0.096 0.000 1.091 123 I CB 1.926 39.871 38.000 -0.091 0.000 1.205 123 I HN -0.006 nan 8.210 nan 0.000 0.459 124 V N 4.091 123.952 119.914 -0.088 0.000 2.612 124 V HA 0.356 4.476 4.120 0.000 0.000 0.301 124 V C 0.677 176.713 176.094 -0.097 0.000 1.046 124 V CA -0.300 61.942 62.300 -0.096 0.000 0.946 124 V CB 1.981 33.713 31.823 -0.151 0.000 1.003 124 V HN 0.681 nan 8.190 nan 0.000 0.459 125 T N 4.217 118.726 114.554 -0.074 0.000 3.213 125 T HA 0.338 4.688 4.350 0.000 0.000 0.240 125 T C 0.188 174.887 174.700 -0.002 0.000 1.033 125 T CA -0.271 61.806 62.100 -0.039 0.000 1.087 125 T CB -0.844 68.008 68.868 -0.025 0.000 1.119 125 T HN 0.348 nan 8.240 nan 0.000 0.571 126 I N 3.033 123.593 120.570 -0.017 0.000 3.435 126 I HA -0.182 3.988 4.170 0.000 0.000 0.354 126 I C 0.841 177.140 176.117 0.304 0.000 1.211 126 I CA 0.945 62.288 61.300 0.071 0.000 1.512 126 I CB -0.181 38.033 38.000 0.356 0.000 1.295 126 I HN 0.416 nan 8.210 nan 0.000 0.472 127 E N 3.921 124.208 120.200 0.146 0.000 2.299 127 E HA 0.385 4.735 4.350 0.000 0.000 0.260 127 E C -0.778 175.645 176.600 -0.296 0.000 0.944 127 E CA -1.020 55.432 56.400 0.086 0.000 0.815 127 E CB 1.920 31.606 29.700 -0.024 0.000 1.252 127 E HN 0.694 nan 8.360 nan 0.000 0.418 128 C N 1.983 120.585 119.300 -1.162 0.000 2.676 128 C HA 0.270 4.730 4.460 0.000 0.000 0.416 128 C C -2.055 172.584 174.990 -0.585 0.000 1.299 128 C CA -1.153 56.857 59.018 -1.679 0.000 2.048 128 C CB -0.422 26.301 27.740 -1.695 0.000 2.713 128 C HN 0.449 nan 8.230 nan 0.000 0.624 129 P HA 0.322 nan 4.420 nan 0.000 0.289 129 P C -0.984 175.960 177.300 -0.593 0.000 1.299 129 P CA -0.028 62.619 63.100 -0.754 0.000 0.766 129 P CB 0.458 31.212 31.700 -1.575 0.000 1.226 130 T N 0.008 114.227 114.554 -0.557 0.000 2.770 130 T HA 0.268 4.618 4.350 0.000 0.000 0.283 130 T C 0.973 175.412 174.700 -0.435 0.000 0.988 130 T CA -0.390 61.463 62.100 -0.411 0.000 0.957 130 T CB 0.936 69.645 68.868 -0.265 0.000 0.930 130 T HN -0.061 nan 8.240 nan 0.000 0.443 131 V N 2.230 121.910 119.914 -0.391 0.000 2.403 131 V HA 0.257 4.377 4.120 0.000 0.000 0.239 131 V C 0.784 176.582 176.094 -0.493 0.000 1.041 131 V CA 0.731 62.839 62.300 -0.321 0.000 1.051 131 V CB 0.231 31.919 31.823 -0.225 0.000 0.704 131 V HN 0.886 nan 8.190 nan 0.000 0.472 132 S N -1.544 113.833 115.700 -0.538 0.000 2.611 132 S HA 0.151 4.621 4.470 0.000 0.000 0.270 132 S C 0.273 174.690 174.600 -0.304 0.000 1.131 132 S CA -0.274 57.385 58.200 -0.901 0.000 0.826 132 S CB 1.356 64.208 63.200 -0.580 0.000 1.095 132 S HN 0.621 nan 8.310 nan 0.000 0.461 133 E N 0.631 120.938 120.200 0.179 0.000 2.516 133 E HA -0.089 4.261 4.350 0.000 0.000 0.206 133 E C 0.182 176.865 176.600 0.138 0.000 1.107 133 E CA 0.713 57.305 56.400 0.321 0.000 0.903 133 E CB -0.653 29.301 29.700 0.424 0.000 0.838 133 E HN 0.546 nan 8.360 nan 0.000 0.574 134 S N 1.556 117.286 115.700 0.050 0.000 3.361 134 S HA -0.141 4.329 4.470 0.000 0.000 0.396 134 S C 0.070 174.674 174.600 0.007 0.000 1.165 134 S CA 0.252 58.460 58.200 0.013 0.000 1.192 134 S CB -0.008 63.162 63.200 -0.049 0.000 0.843 134 S HN 0.393 nan 8.310 nan 0.000 0.528 135 D N 1.538 121.953 120.400 0.025 0.000 2.438 135 D HA 0.062 4.702 4.640 0.000 0.000 0.230 135 D C -0.330 175.973 176.300 0.003 0.000 1.248 135 D CA 0.447 54.458 54.000 0.018 0.000 0.883 135 D CB 0.250 41.062 40.800 0.020 0.000 1.233 135 D HN 0.579 nan 8.370 nan 0.000 0.500 136 L N 3.039 124.266 121.223 0.006 0.000 2.441 136 L HA 0.502 4.842 4.340 0.000 0.000 0.270 136 L C -2.465 174.413 176.870 0.014 0.000 0.973 136 L CA -1.307 53.536 54.840 0.004 0.000 0.842 136 L CB 1.952 44.009 42.059 -0.004 0.000 1.239 136 L HN 0.366 nan 8.230 nan 0.000 0.406 137 P HA 0.327 nan 4.420 nan 0.000 0.294 137 P C 0.579 177.898 177.300 0.032 0.000 1.294 137 P CA -0.614 62.500 63.100 0.023 0.000 0.827 137 P CB 1.919 33.632 31.700 0.022 0.000 0.992 138 L N 0.959 122.203 121.223 0.035 0.000 2.017 138 L HA -0.121 4.219 4.340 0.000 0.000 0.208 138 L C 2.000 178.902 176.870 0.052 0.000 1.073 138 L CA 1.522 56.390 54.840 0.046 0.000 0.745 138 L CB -0.738 41.346 42.059 0.042 0.000 0.894 138 L HN 0.459 nan 8.230 nan 0.000 0.432 139 D N 0.179 120.605 120.400 0.043 0.000 2.379 139 D HA -0.044 4.596 4.640 0.000 0.000 0.243 139 D C 0.910 177.237 176.300 0.044 0.000 1.088 139 D CA 0.672 54.699 54.000 0.044 0.000 0.925 139 D CB 0.192 41.013 40.800 0.035 0.000 0.888 139 D HN 0.348 nan 8.370 nan 0.000 0.529 140 G N -0.221 108.606 108.800 0.046 0.000 3.414 140 G HA2 0.213 4.173 3.960 0.000 0.000 0.189 140 G HA3 0.213 4.173 3.960 0.000 0.000 0.189 140 G C -0.265 174.670 174.900 0.057 0.000 1.329 140 G CA -0.531 44.595 45.100 0.043 0.000 0.851 140 G HN 0.091 nan 8.290 nan 0.000 0.671 141 K N 0.055 120.483 120.400 0.047 0.000 2.552 141 K HA 0.323 4.643 4.320 0.000 0.000 0.276 141 K C -0.068 176.599 176.600 0.111 0.000 0.960 141 K CA 1.016 57.337 56.287 0.057 0.000 0.961 141 K CB 0.062 32.574 32.500 0.020 0.000 0.902 141 K HN 0.523 nan 8.250 nan 0.000 0.515 142 L N -2.594 118.720 121.223 0.151 0.000 2.999 142 L HA 0.633 4.973 4.340 0.000 0.000 0.274 142 L C -1.688 175.382 176.870 0.334 0.000 1.044 142 L CA -1.390 53.618 54.840 0.280 0.000 0.943 142 L CB 1.081 43.264 42.059 0.207 0.000 1.522 142 L HN 0.796 nan 8.230 nan 0.000 0.400 143 W N 0.056 121.347 121.300 -0.015 0.000 2.992 143 W HA 0.769 5.429 4.660 0.000 0.000 0.342 143 W C -1.432 175.024 176.519 -0.105 0.000 1.176 143 W CA -0.946 56.338 57.345 -0.102 0.000 1.118 143 W CB 1.145 30.525 29.460 -0.133 0.000 1.457 143 W HN 0.754 nan 8.180 nan 0.000 0.573 144 R N 1.581 122.002 120.500 -0.133 0.000 2.562 144 R HA 0.709 5.049 4.340 0.000 0.000 0.298 144 R C -2.013 174.088 176.300 -0.333 0.000 0.961 144 R CA -0.710 55.110 56.100 -0.467 0.000 0.881 144 R CB 1.929 31.680 30.300 -0.916 0.000 1.159 144 R HN 0.582 nan 8.270 nan 0.000 0.450 145 V N 2.931 122.625 119.914 -0.368 0.000 2.777 145 V HA 0.523 4.643 4.120 0.000 0.000 0.306 145 V C -1.330 174.540 176.094 -0.373 0.000 1.112 145 V CA -0.292 61.849 62.300 -0.265 0.000 0.917 145 V CB 2.608 34.283 31.823 -0.248 0.000 1.018 145 V HN 0.924 nan 8.190 nan 0.000 0.426 146 S N 5.578 121.058 115.700 -0.367 0.000 2.600 146 S HA 0.878 5.348 4.470 0.000 0.000 0.300 146 S C -1.366 172.863 174.600 -0.618 0.000 1.087 146 S CA -0.338 57.685 58.200 -0.296 0.000 0.965 146 S CB 1.708 65.063 63.200 0.258 0.000 1.089 146 S HN 0.560 nan 8.310 nan 0.000 0.496 147 F N 1.135 121.089 119.950 0.005 0.000 2.551 147 F HA 0.639 5.166 4.527 0.000 0.000 0.316 147 F C -0.210 175.545 175.800 -0.075 0.000 1.089 147 F CA -0.878 57.096 58.000 -0.043 0.000 0.915 147 F CB 1.147 39.930 39.000 -0.362 0.000 1.186 147 F HN 0.273 nan 8.300 nan 0.000 0.456 148 I N 1.782 122.488 120.570 0.227 0.000 2.447 148 I HA 0.341 4.511 4.170 0.000 0.000 0.287 148 I C -0.677 175.414 176.117 -0.043 0.000 1.023 148 I CA -0.536 60.738 61.300 -0.042 0.000 1.083 148 I CB 2.044 40.006 38.000 -0.063 0.000 1.245 148 I HN 0.473 nan 8.210 nan 0.000 0.434 149 S N 6.373 121.977 115.700 -0.159 0.000 2.478 149 S HA 0.727 5.197 4.470 0.000 0.000 0.312 149 S C -1.028 173.500 174.600 -0.119 0.000 1.094 149 S CA -0.337 57.898 58.200 0.058 0.000 1.081 149 S CB 0.513 63.892 63.200 0.297 0.000 1.007 149 S HN 0.353 nan 8.310 nan 0.000 0.475 150 F N 4.957 125.055 119.950 0.246 0.000 2.508 150 F HA 0.462 4.989 4.527 0.000 0.000 0.325 150 F C -1.804 173.895 175.800 -0.168 0.000 1.090 150 F CA -2.216 55.845 58.000 0.102 0.000 0.945 150 F CB 2.152 41.235 39.000 0.138 0.000 1.156 150 F HN 0.392 nan 8.300 nan 0.000 0.463 151 P HA 0.109 nan 4.420 nan 0.000 0.231 151 P C -0.721 176.326 177.300 -0.422 0.000 1.756 151 P CA 0.326 63.254 63.100 -0.287 0.000 0.990 151 P CB -0.181 31.414 31.700 -0.175 0.000 1.973 152 A N 1.114 123.787 122.820 -0.244 0.000 2.306 152 A HA 0.343 4.663 4.320 0.000 0.000 0.314 152 A C 0.754 178.342 177.584 0.005 0.000 1.164 152 A CA -0.660 51.320 52.037 -0.095 0.000 0.822 152 A CB 0.253 19.290 19.000 0.062 0.000 1.130 152 A HN 0.224 nan 8.150 nan 0.000 0.496 153 F N 2.245 122.069 119.950 -0.210 0.000 2.011 153 F HA -0.222 4.305 4.527 0.000 0.000 0.296 153 F C 2.207 177.748 175.800 -0.432 0.000 1.144 153 F CA 2.418 60.046 58.000 -0.621 0.000 1.185 153 F CB -0.249 38.007 39.000 -1.240 0.000 0.961 153 F HN 0.719 nan 8.300 nan 0.000 0.485 154 R N -0.233 119.952 120.500 -0.523 0.000 2.051 154 R HA 0.022 4.362 4.340 0.000 0.000 0.225 154 R C 0.479 176.714 176.300 -0.108 0.000 1.155 154 R CA 0.572 56.407 56.100 -0.441 0.000 0.945 154 R CB -1.122 29.090 30.300 -0.146 0.000 0.840 154 R HN 0.281 nan 8.270 nan 0.000 0.432 155 L N 2.105 123.359 121.223 0.053 0.000 2.543 155 L HA -0.098 4.242 4.340 0.000 0.000 0.285 155 L C 0.901 177.832 176.870 0.102 0.000 1.236 155 L CA 0.761 55.694 54.840 0.155 0.000 0.871 155 L CB 0.299 42.486 42.059 0.214 0.000 1.121 155 L HN 0.237 nan 8.230 nan 0.000 0.501 156 N N 2.784 121.548 118.700 0.106 0.000 2.433 156 N HA 0.142 4.882 4.740 0.000 0.000 0.213 156 N C -0.396 175.287 175.510 0.289 0.000 1.032 156 N CA 0.500 53.619 53.050 0.114 0.000 1.047 156 N CB 0.282 38.773 38.487 0.006 0.000 1.293 156 N HN 0.561 nan 8.380 nan 0.000 0.524 157 F N -0.199 119.920 119.950 0.281 0.000 2.662 157 F HA 0.623 5.150 4.527 0.000 0.000 0.312 157 F C -1.569 174.528 175.800 0.495 0.000 1.113 157 F CA -1.281 56.920 58.000 0.335 0.000 0.951 157 F CB 0.814 39.975 39.000 0.269 0.000 1.344 157 F HN -0.188 nan 8.300 nan 0.000 0.462 158 I N 2.561 123.612 120.570 0.803 0.000 2.354 158 I HA 0.683 4.853 4.170 0.000 0.000 0.292 158 I C 0.302 176.962 176.117 0.906 0.000 0.989 158 I CA -0.829 60.897 61.300 0.711 0.000 1.188 158 I CB 1.491 39.769 38.000 0.464 0.000 1.342 158 I HN 0.981 nan 8.210 nan 0.000 0.457 159 A N 6.329 129.762 122.820 1.022 0.000 2.274 159 A HA 0.950 5.270 4.320 0.000 0.000 0.297 159 A C -0.790 177.221 177.584 0.712 0.000 1.191 159 A CA -0.383 52.233 52.037 0.965 0.000 0.889 159 A CB 1.262 20.999 19.000 1.228 0.000 1.294 159 A HN 0.687 nan 8.150 nan 0.000 0.506 160 L N -2.518 119.059 121.223 0.591 0.000 4.183 160 L HA 0.597 4.937 4.340 0.000 0.000 0.258 160 L C -0.840 176.184 176.870 0.258 0.000 1.023 160 L CA 0.728 55.812 54.840 0.407 0.000 1.100 160 L CB 0.400 42.511 42.059 0.087 0.000 1.868 160 L HN 1.907 nan 8.230 nan 0.000 0.511 161 A N 3.680 126.621 122.820 0.201 0.000 2.606 161 A HA 0.831 5.151 4.320 0.000 0.000 0.293 161 A C -1.742 175.732 177.584 -0.184 0.000 1.082 161 A CA -0.453 51.606 52.037 0.036 0.000 0.685 161 A CB 1.788 20.874 19.000 0.143 0.000 1.284 161 A HN 0.899 nan 8.150 nan 0.000 0.408 162 N N 2.032 120.409 118.700 -0.538 0.000 2.504 162 N HA 0.308 5.048 4.740 0.000 0.000 0.280 162 N C 0.422 175.612 175.510 -0.534 0.000 1.052 162 N CA -0.495 51.938 53.050 -1.028 0.000 0.887 162 N CB 1.045 38.198 38.487 -2.223 0.000 1.323 162 N HN 0.612 nan 8.380 nan 0.000 0.509 163 I N 2.452 122.783 120.570 -0.397 0.000 2.044 163 I HA -0.366 3.804 4.170 0.000 0.000 0.234 163 I C 2.058 178.065 176.117 -0.185 0.000 1.031 163 I CA 1.361 62.502 61.300 -0.264 0.000 1.305 163 I CB -0.415 37.413 38.000 -0.285 0.000 1.026 163 I HN 0.649 nan 8.210 nan 0.000 0.392 164 N N 1.708 120.284 118.700 -0.206 0.000 2.651 164 N HA -0.210 4.530 4.740 0.000 0.000 0.193 164 N C -0.374 175.067 175.510 -0.115 0.000 1.149 164 N CA 0.701 53.673 53.050 -0.130 0.000 0.933 164 N CB -0.776 37.640 38.487 -0.118 0.000 0.974 164 N HN 0.460 nan 8.380 nan 0.000 0.448 165 N N 0.551 119.135 118.700 -0.194 0.000 2.394 165 N HA -0.161 4.579 4.740 0.000 0.000 0.288 165 N C -1.139 174.300 175.510 -0.118 0.000 1.501 165 N CA 0.780 53.734 53.050 -0.161 0.000 0.707 165 N CB -0.460 38.039 38.487 0.021 0.000 0.936 165 N HN 0.617 nan 8.380 nan 0.000 0.475 166 E N 0.284 120.332 120.200 -0.254 0.000 2.299 166 E HA 0.805 5.155 4.350 0.000 0.000 0.265 166 E C -0.657 176.137 176.600 0.323 0.000 0.911 166 E CA -0.675 55.747 56.400 0.036 0.000 0.789 166 E CB 1.395 31.123 29.700 0.047 0.000 1.246 166 E HN 0.535 nan 8.360 nan 0.000 0.427 167 A N 2.853 125.920 122.820 0.413 0.000 2.301 167 A HA 0.362 4.682 4.320 0.000 0.000 0.298 167 A C -0.490 177.327 177.584 0.389 0.000 1.185 167 A CA -0.480 51.830 52.037 0.454 0.000 0.830 167 A CB 0.202 19.371 19.000 0.282 0.000 1.112 167 A HN 0.692 nan 8.150 nan 0.000 0.508 168 L N 3.167 124.572 121.223 0.304 0.000 2.515 168 L HA 0.091 4.431 4.340 0.000 0.000 0.281 168 L C 0.710 177.601 176.870 0.034 0.000 1.131 168 L CA 0.094 54.958 54.840 0.039 0.000 0.905 168 L CB 0.131 42.136 42.059 -0.089 0.000 1.246 168 L HN 0.824 nan 8.230 nan 0.000 0.463 169 T N 3.341 117.904 114.554 0.016 0.000 2.828 169 T HA 0.076 4.426 4.350 0.000 0.000 0.290 169 T C 1.117 175.821 174.700 0.006 0.000 1.019 169 T CA -0.393 61.728 62.100 0.034 0.000 1.031 169 T CB 1.254 70.151 68.868 0.047 0.000 1.001 169 T HN 0.590 nan 8.240 nan 0.000 0.531 170 L N 2.162 123.411 121.223 0.045 0.000 1.956 170 L HA -0.122 4.218 4.340 0.000 0.000 0.216 170 L C 2.605 179.505 176.870 0.049 0.000 1.073 170 L CA 2.107 56.988 54.840 0.069 0.000 0.762 170 L CB -0.497 41.614 42.059 0.086 0.000 0.889 170 L HN 0.869 nan 8.230 nan 0.000 0.433 171 E N -0.741 119.484 120.200 0.042 0.000 2.086 171 E HA -0.308 4.042 4.350 0.000 0.000 0.205 171 E C 1.877 178.476 176.600 -0.001 0.000 1.027 171 E CA 2.632 59.055 56.400 0.038 0.000 0.830 171 E CB -0.284 29.434 29.700 0.030 0.000 0.751 171 E HN 0.699 nan 8.360 nan 0.000 0.456 172 T N 0.830 115.334 114.554 -0.083 0.000 2.624 172 T HA -0.241 4.109 4.350 0.000 0.000 0.268 172 T C 1.887 176.480 174.700 -0.178 0.000 1.041 172 T CA 1.944 63.891 62.100 -0.255 0.000 1.159 172 T CB -0.423 68.146 68.868 -0.499 0.000 0.863 172 T HN 0.248 nan 8.240 nan 0.000 0.434 173 R N 1.314 121.717 120.500 -0.162 0.000 2.132 173 R HA -0.144 4.197 4.340 0.000 0.000 0.233 173 R C 2.517 178.820 176.300 0.004 0.000 1.125 173 R CA 2.232 58.255 56.100 -0.129 0.000 0.914 173 R CB -0.643 29.585 30.300 -0.120 0.000 0.845 173 R HN 0.535 nan 8.270 nan 0.000 0.431 174 N N -0.512 118.231 118.700 0.072 0.000 2.021 174 N HA -0.207 4.533 4.740 0.000 0.000 0.198 174 N C 1.721 177.319 175.510 0.147 0.000 1.041 174 N CA 2.161 55.320 53.050 0.181 0.000 0.862 174 N CB -0.507 38.186 38.487 0.342 0.000 1.048 174 N HN 0.205 nan 8.380 nan 0.000 0.427 175 T N 0.526 115.176 114.554 0.159 0.000 2.714 175 T HA -0.242 4.108 4.350 0.000 0.000 0.268 175 T C 1.441 176.293 174.700 0.254 0.000 1.036 175 T CA 1.393 63.615 62.100 0.204 0.000 1.148 175 T CB -0.525 68.459 68.868 0.193 0.000 0.856 175 T HN 0.251 nan 8.240 nan 0.000 0.462 176 F N 1.474 121.448 119.950 0.039 0.000 2.009 176 F HA 0.031 4.558 4.527 0.000 0.000 0.293 176 F C 2.129 177.677 175.800 -0.420 0.000 1.156 176 F CA 0.736 58.523 58.000 -0.354 0.000 1.168 176 F CB -0.774 37.992 39.000 -0.390 0.000 0.981 176 F HN 0.016 nan 8.300 nan 0.000 0.475 177 I N 0.812 121.060 120.570 -0.537 0.000 2.074 177 I HA -0.459 3.711 4.170 0.000 0.000 0.238 177 I C 2.673 178.493 176.117 -0.496 0.000 1.037 177 I CA 2.342 63.208 61.300 -0.723 0.000 1.301 177 I CB -0.984 36.541 38.000 -0.791 0.000 1.016 177 I HN 0.433 nan 8.210 nan 0.000 0.400 178 Q N 0.737 120.402 119.800 -0.225 0.000 2.182 178 Q HA -0.255 4.085 4.340 0.000 0.000 0.213 178 Q C 1.752 177.713 176.000 -0.064 0.000 1.000 178 Q CA 3.106 58.959 55.803 0.082 0.000 0.889 178 Q CB -1.259 27.615 28.738 0.227 0.000 0.932 178 Q HN 0.411 nan 8.270 nan 0.000 0.415 179 T N 1.470 115.911 114.554 -0.189 0.000 2.588 179 T HA -0.084 4.266 4.350 0.000 0.000 0.261 179 T C 1.775 176.284 174.700 -0.318 0.000 1.069 179 T CA 1.711 63.682 62.100 -0.215 0.000 1.172 179 T CB -0.546 68.159 68.868 -0.272 0.000 0.863 179 T HN 0.318 nan 8.240 nan 0.000 0.408 180 L N 1.268 122.094 121.223 -0.662 0.000 2.054 180 L HA -0.303 4.037 4.340 0.000 0.000 0.220 180 L C 2.490 179.251 176.870 -0.182 0.000 1.081 180 L CA 1.616 56.123 54.840 -0.554 0.000 0.780 180 L CB -1.081 40.527 42.059 -0.752 0.000 0.893 180 L HN 0.284 nan 8.230 nan 0.000 0.438 181 N N 0.411 119.038 118.700 -0.123 0.000 2.013 181 N HA -0.160 4.580 4.740 0.000 0.000 0.195 181 N C 1.276 176.788 175.510 0.002 0.000 1.051 181 N CA 1.452 54.504 53.050 0.003 0.000 0.851 181 N CB -0.835 37.678 38.487 0.043 0.000 1.044 181 N HN 0.356 nan 8.380 nan 0.000 0.422 182 N N 1.038 119.736 118.700 -0.004 0.000 2.678 182 N HA -0.030 4.710 4.740 0.000 0.000 0.199 182 N C -0.131 175.388 175.510 0.016 0.000 1.353 182 N CA 0.200 53.256 53.050 0.010 0.000 0.916 182 N CB -0.406 38.097 38.487 0.025 0.000 1.057 182 N HN 0.418 nan 8.380 nan 0.000 0.449 183 I N 0.886 121.473 120.570 0.029 0.000 2.533 183 I HA -0.050 4.120 4.170 0.000 0.000 0.284 183 I C 1.403 177.572 176.117 0.086 0.000 1.109 183 I CA -0.047 61.297 61.300 0.074 0.000 1.412 183 I CB 0.842 38.919 38.000 0.129 0.000 1.396 183 I HN 0.021 nan 8.210 nan 0.000 0.543 184 T N 4.056 118.648 114.554 0.063 0.000 2.697 184 T HA -0.064 4.286 4.350 0.000 0.000 0.244 184 T C 0.705 175.507 174.700 0.170 0.000 1.090 184 T CA 0.786 62.929 62.100 0.072 0.000 1.255 184 T CB -0.289 68.572 68.868 -0.011 0.000 0.931 184 T HN 0.574 nan 8.240 nan 0.000 0.406 185 N N 2.279 121.039 118.700 0.100 0.000 3.298 185 N HA 0.113 4.853 4.740 0.000 0.000 0.292 185 N C 1.181 176.710 175.510 0.031 0.000 1.271 185 N CA -0.475 52.615 53.050 0.067 0.000 1.184 185 N CB 0.162 38.620 38.487 -0.048 0.000 1.452 185 N HN 0.553 nan 8.380 nan 0.000 0.534 186 W N 1.672 122.986 121.300 0.023 0.000 2.279 186 W HA -0.311 4.349 4.660 0.000 0.000 0.298 186 W C 0.704 177.261 176.519 0.064 0.000 1.228 186 W CA 0.839 58.207 57.345 0.038 0.000 1.230 186 W CB -0.507 28.972 29.460 0.032 0.000 1.138 186 W HN 0.357 nan 8.180 nan 0.000 0.532 187 R N 0.726 120.645 120.500 -0.967 0.000 2.152 187 R HA -0.143 4.197 4.340 0.000 0.000 0.232 187 R C 1.770 177.874 176.300 -0.327 0.000 1.117 187 R CA 1.758 57.328 56.100 -0.884 0.000 0.981 187 R CB -0.659 29.164 30.300 -0.795 0.000 0.870 187 R HN 0.046 nan 8.270 nan 0.000 0.451 188 D N 0.867 121.135 120.400 -0.221 0.000 2.220 188 D HA -0.179 4.461 4.640 0.000 0.000 0.198 188 D C 1.436 177.669 176.300 -0.111 0.000 1.001 188 D CA 1.226 55.147 54.000 -0.133 0.000 0.875 188 D CB 0.101 40.843 40.800 -0.096 0.000 0.921 188 D HN 0.335 nan 8.370 nan 0.000 0.454 189 L N -4.314 116.852 121.223 -0.095 0.000 2.808 189 L HA 0.532 4.872 4.340 0.000 0.000 0.246 189 L C 1.807 178.567 176.870 -0.183 0.000 1.153 189 L CA 0.042 54.825 54.840 -0.094 0.000 0.956 189 L CB 0.052 42.107 42.059 -0.008 0.000 1.270 189 L HN -0.147 nan 8.230 nan 0.000 0.528 190 G N 0.570 109.216 108.800 -0.257 0.000 2.564 190 G HA2 -0.276 3.684 3.960 0.000 0.000 0.216 190 G HA3 -0.276 3.684 3.960 0.000 0.000 0.216 190 G C 1.397 175.963 174.900 -0.557 0.000 1.124 190 G CA 1.235 46.042 45.100 -0.489 0.000 0.764 190 G HN 0.449 nan 8.290 nan 0.000 0.550 191 T N -0.222 114.113 114.554 -0.365 0.000 3.155 191 T HA 0.249 4.599 4.350 0.000 0.000 0.264 191 T C 1.925 176.449 174.700 -0.294 0.000 1.160 191 T CA 1.252 63.175 62.100 -0.296 0.000 1.075 191 T CB -0.656 68.098 68.868 -0.190 0.000 0.921 191 T HN 1.257 nan 8.240 nan 0.000 0.533 192 G N 1.606 110.161 108.800 -0.408 0.000 2.198 192 G HA2 -0.273 3.687 3.960 0.000 0.000 0.260 192 G HA3 -0.273 3.687 3.960 0.000 0.000 0.260 192 G C -0.222 174.443 174.900 -0.391 0.000 1.025 192 G CA 0.402 45.146 45.100 -0.592 0.000 0.769 192 G HN 0.953 nan 8.290 nan 0.000 0.507 193 Q N -0.958 118.680 119.800 -0.271 0.000 2.259 193 Q HA 0.507 4.847 4.340 0.000 0.000 0.249 193 Q C 0.432 176.417 176.000 -0.024 0.000 0.914 193 Q CA -1.143 54.577 55.803 -0.138 0.000 0.904 193 Q CB 1.314 30.006 28.738 -0.078 0.000 1.213 193 Q HN 0.446 nan 8.270 nan 0.000 0.428 194 W N 0.919 122.205 121.300 -0.023 0.000 2.160 194 W HA 0.244 4.904 4.660 0.000 0.000 0.352 194 W C -0.106 176.372 176.519 -0.068 0.000 1.288 194 W CA -0.288 57.054 57.345 -0.004 0.000 1.279 194 W CB 0.697 30.156 29.460 -0.002 0.000 1.181 194 W HN 0.777 nan 8.180 nan 0.000 0.593 195 A N 2.886 125.843 122.820 0.228 0.000 2.456 195 A HA 0.282 4.602 4.320 0.000 0.000 0.288 195 A C -0.812 176.723 177.584 -0.082 0.000 1.042 195 A CA -0.712 51.242 52.037 -0.138 0.000 0.738 195 A CB 1.454 20.032 19.000 -0.704 0.000 1.266 195 A HN 0.647 nan 8.150 nan 0.000 0.407 196 Q N 0.940 120.750 119.800 0.016 0.000 2.407 196 Q HA 0.737 5.077 4.340 0.000 0.000 0.214 196 Q C 0.179 176.297 176.000 0.197 0.000 1.043 196 Q CA 0.549 56.186 55.803 -0.276 0.000 0.983 196 Q CB 0.452 28.837 28.738 -0.589 0.000 1.211 196 Q HN 1.159 nan 8.270 nan 0.000 0.564 197 F N -2.343 117.518 119.950 -0.147 0.000 1.722 197 F HA 0.503 5.030 4.527 0.000 0.000 0.273 197 F C -0.438 175.364 175.800 0.002 0.000 1.184 197 F CA -0.264 57.756 58.000 0.033 0.000 1.299 197 F CB 0.016 39.145 39.000 0.215 0.000 1.836 197 F HN 0.485 nan 8.300 nan 0.000 0.309 198 A N 2.972 125.220 122.820 -0.953 0.000 2.282 198 A HA 0.715 5.035 4.320 0.000 0.000 0.319 198 A C -2.604 174.767 177.584 -0.355 0.000 1.121 198 A CA -1.867 49.832 52.037 -0.563 0.000 0.836 198 A CB -0.274 18.271 19.000 -0.757 0.000 1.146 198 A HN 0.162 nan 8.150 nan 0.000 0.494 199 P HA 0.152 nan 4.420 nan 0.000 0.266 199 P C 0.817 178.061 177.300 -0.093 0.000 1.215 199 P CA 1.650 64.688 63.100 -0.104 0.000 0.763 199 P CB 0.571 32.252 31.700 -0.032 0.000 0.806 200 G N 2.064 110.774 108.800 -0.151 0.000 2.184 200 G HA2 -0.243 3.717 3.960 0.000 0.000 0.264 200 G HA3 -0.243 3.717 3.960 0.000 0.000 0.264 200 G C -0.564 174.197 174.900 -0.233 0.000 0.975 200 G CA -0.384 44.659 45.100 -0.094 0.000 0.642 200 G HN 0.460 nan 8.290 nan 0.000 0.536 201 W N -0.152 120.848 121.300 -0.500 0.000 2.475 201 W HA 0.759 5.419 4.660 0.000 0.000 0.317 201 W C -0.381 175.693 176.519 -0.741 0.000 1.046 201 W CA -0.950 56.039 57.345 -0.592 0.000 1.215 201 W CB 1.067 29.891 29.460 -1.060 0.000 1.335 201 W HN 0.100 nan 8.180 nan 0.000 0.471 202 Y N 2.986 123.377 120.300 0.151 0.000 2.524 202 Y HA 0.488 5.038 4.550 0.000 0.000 0.347 202 Y C -0.300 175.731 175.900 0.220 0.000 1.005 202 Y CA -1.970 56.199 58.100 0.116 0.000 1.025 202 Y CB 1.201 39.355 38.460 -0.510 0.000 1.275 202 Y HN 0.436 nan 8.280 nan 0.000 0.460 203 Y N -1.270 119.333 120.300 0.505 0.000 2.705 203 Y HA 0.902 5.452 4.550 0.000 0.000 0.332 203 Y C -0.795 175.604 175.900 0.831 0.000 1.157 203 Y CA -1.518 56.948 58.100 0.611 0.000 1.091 203 Y CB 1.924 40.640 38.460 0.427 0.000 1.301 203 Y HN 0.589 nan 8.280 nan 0.000 0.488 204 S N 0.025 116.330 115.700 1.007 0.000 2.595 204 S HA 0.729 5.199 4.470 0.000 0.000 0.270 204 S C -2.095 172.637 174.600 0.220 0.000 1.145 204 S CA -0.786 57.683 58.200 0.447 0.000 0.825 204 S CB 0.929 64.229 63.200 0.166 0.000 1.107 204 S HN 0.708 nan 8.310 nan 0.000 0.461 205 I N 2.830 123.241 120.570 -0.264 0.000 2.465 205 I HA 0.479 4.649 4.170 0.000 0.000 0.291 205 I C -1.539 174.058 176.117 -0.866 0.000 1.014 205 I CA -0.655 60.478 61.300 -0.279 0.000 1.093 205 I CB 1.682 39.740 38.000 0.097 0.000 1.267 205 I HN 0.560 nan 8.210 nan 0.000 0.431 206 Y N 4.777 124.948 120.300 -0.214 0.000 2.376 206 Y HA 0.650 5.200 4.550 0.000 0.000 0.340 206 Y C -0.053 175.685 175.900 -0.270 0.000 0.965 206 Y CA -1.004 56.858 58.100 -0.396 0.000 1.078 206 Y CB 1.594 39.553 38.460 -0.833 0.000 1.193 206 Y HN 0.156 nan 8.280 nan 0.000 0.452 207 V N 2.888 122.716 119.914 -0.144 0.000 3.096 207 V HA 0.376 4.496 4.120 0.000 0.000 0.319 207 V C -0.003 176.044 176.094 -0.078 0.000 1.103 207 V CA -1.360 60.913 62.300 -0.044 0.000 1.016 207 V CB 2.067 33.892 31.823 0.004 0.000 1.090 207 V HN 0.597 nan 8.190 nan 0.000 0.449 208 L N 4.004 125.197 121.223 -0.050 0.000 2.462 208 L HA 0.191 4.531 4.340 0.000 0.000 0.283 208 L C -0.937 175.896 176.870 -0.062 0.000 1.166 208 L CA -1.205 53.585 54.840 -0.083 0.000 0.964 208 L CB 0.332 42.294 42.059 -0.160 0.000 1.294 208 L HN 0.541 nan 8.230 nan 0.000 0.449 209 P HA -0.292 nan 4.420 nan 0.000 0.224 209 P C 0.796 178.093 177.300 -0.005 0.000 1.154 209 P CA 1.656 64.722 63.100 -0.057 0.000 0.868 209 P CB 0.294 31.949 31.700 -0.076 0.000 0.782 210 N N -1.730 116.955 118.700 -0.024 0.000 2.439 210 N HA -0.007 4.733 4.740 0.000 0.000 0.176 210 N C 1.630 177.101 175.510 -0.065 0.000 1.029 210 N CA 1.037 54.075 53.050 -0.020 0.000 0.886 210 N CB 0.055 38.543 38.487 0.002 0.000 1.057 210 N HN 0.074 nan 8.380 nan 0.000 0.437 211 T N -0.125 114.325 114.554 -0.173 0.000 2.937 211 T HA -0.065 4.285 4.350 0.000 0.000 0.260 211 T C 1.641 176.171 174.700 -0.283 0.000 1.051 211 T CA 0.434 62.282 62.100 -0.421 0.000 1.141 211 T CB -0.188 68.099 68.868 -0.968 0.000 0.879 211 T HN 0.302 nan 8.240 nan 0.000 0.459 212 Y N 2.367 122.515 120.300 -0.253 0.000 2.207 212 Y HA -0.066 4.484 4.550 0.000 0.000 0.287 212 Y C 2.388 178.209 175.900 -0.132 0.000 1.156 212 Y CA 0.967 58.982 58.100 -0.142 0.000 1.182 212 Y CB -0.508 37.881 38.460 -0.119 0.000 0.979 212 Y HN 0.176 nan 8.280 nan 0.000 0.521 213 A N 0.609 123.449 122.820 0.032 0.000 2.131 213 A HA -0.110 4.210 4.320 0.000 0.000 0.220 213 A C 1.180 178.698 177.584 -0.109 0.000 1.158 213 A CA 1.239 53.261 52.037 -0.024 0.000 0.665 213 A CB -0.917 18.092 19.000 0.015 0.000 0.795 213 A HN 0.523 nan 8.150 nan 0.000 0.460 214 M N 1.066 120.592 119.600 -0.124 0.000 2.261 214 M HA 0.423 4.903 4.480 0.000 0.000 0.349 214 M C 0.341 176.584 176.300 -0.096 0.000 1.305 214 M CA -0.328 54.925 55.300 -0.077 0.000 1.240 214 M CB 0.925 33.513 32.600 -0.021 0.000 1.394 214 M HN 0.274 nan 8.290 nan 0.000 0.438 215 A N 2.464 125.217 122.820 -0.111 0.000 2.587 215 A HA 0.125 4.445 4.320 0.000 0.000 0.233 215 A C 0.089 177.652 177.584 -0.035 0.000 1.049 215 A CA 0.297 52.267 52.037 -0.112 0.000 0.754 215 A CB 0.141 19.078 19.000 -0.105 0.000 0.977 215 A HN 0.698 nan 8.150 nan 0.000 0.509 216 E N 1.455 121.649 120.200 -0.009 0.000 2.183 216 E HA 0.406 4.756 4.350 0.000 0.000 0.271 216 E C 0.695 177.314 176.600 0.032 0.000 0.919 216 E CA -0.633 55.807 56.400 0.067 0.000 0.781 216 E CB 0.813 30.630 29.700 0.195 0.000 1.140 216 E HN 0.894 nan 8.360 nan 0.000 0.402 217 I N 2.400 122.977 120.570 0.012 0.000 5.435 217 I HA -0.274 3.896 4.170 0.000 0.000 0.252 217 I C 0.515 176.605 176.117 -0.045 0.000 1.714 217 I CA 1.352 62.635 61.300 -0.028 0.000 1.669 217 I CB -1.124 36.862 38.000 -0.023 0.000 3.059 217 I HN 0.634 nan 8.210 nan 0.000 0.338 218 G N 1.133 109.906 108.800 -0.046 0.000 2.785 218 G HA2 -0.027 3.933 3.960 0.000 0.000 0.256 218 G HA3 -0.027 3.933 3.960 0.000 0.000 0.256 218 G C 0.934 175.801 174.900 -0.055 0.000 1.248 218 G CA 0.434 45.498 45.100 -0.061 0.000 0.914 218 G HN 0.522 nan 8.290 nan 0.000 0.580 219 D N -0.025 120.342 120.400 -0.056 0.000 2.182 219 D HA -0.128 4.512 4.640 0.000 0.000 0.193 219 D C 1.978 178.256 176.300 -0.037 0.000 0.999 219 D CA 1.094 55.066 54.000 -0.046 0.000 0.850 219 D CB 0.109 40.883 40.800 -0.043 0.000 0.994 219 D HN 0.202 nan 8.370 nan 0.000 0.450 220 R N 0.766 121.247 120.500 -0.032 0.000 2.432 220 R HA 0.073 4.413 4.340 0.000 0.000 0.260 220 R C -0.146 176.142 176.300 -0.021 0.000 0.935 220 R CA 0.070 56.156 56.100 -0.024 0.000 1.080 220 R CB 0.428 30.717 30.300 -0.020 0.000 1.155 220 R HN 0.310 nan 8.270 nan 0.000 0.531 221 T N -1.747 112.792 114.554 -0.026 0.000 2.875 221 T HA 0.554 4.904 4.350 0.000 0.000 0.284 221 T C -0.220 174.472 174.700 -0.015 0.000 0.995 221 T CA -0.632 61.456 62.100 -0.020 0.000 1.060 221 T CB 2.494 71.344 68.868 -0.030 0.000 0.967 221 T HN -0.138 nan 8.240 nan 0.000 0.476 222 D N -0.133 120.266 120.400 -0.001 0.000 2.779 222 D HA 0.467 5.107 4.640 0.000 0.000 0.331 222 D C -0.094 176.222 176.300 0.026 0.000 1.331 222 D CA -0.398 53.606 54.000 0.006 0.000 0.866 222 D CB 2.144 42.937 40.800 -0.012 0.000 1.409 222 D HN 0.671 nan 8.370 nan 0.000 0.486 223 S N -1.096 114.621 115.700 0.028 0.000 3.831 223 S HA 0.668 5.138 4.470 0.000 0.000 0.222 223 S C 0.309 174.926 174.600 0.029 0.000 1.036 223 S CA -0.404 57.821 58.200 0.041 0.000 1.519 223 S CB -0.038 63.191 63.200 0.048 0.000 1.039 223 S HN 0.239 nan 8.310 nan 0.000 0.690 224 V N 1.392 121.299 119.914 -0.012 0.000 3.295 224 V HA 0.298 4.418 4.120 0.000 0.000 0.308 224 V C 1.554 177.643 176.094 -0.009 0.000 1.068 224 V CA -0.092 62.217 62.300 0.014 0.000 1.062 224 V CB 0.986 32.801 31.823 -0.013 0.000 1.162 224 V HN 0.968 nan 8.190 nan 0.000 0.456 225 T N 0.137 114.713 114.554 0.037 0.000 2.781 225 T HA 0.061 4.411 4.350 0.000 0.000 0.252 225 T C 0.602 175.318 174.700 0.026 0.000 1.039 225 T CA 1.058 63.176 62.100 0.031 0.000 1.147 225 T CB 0.011 68.910 68.868 0.052 0.000 0.865 225 T HN 0.666 nan 8.240 nan 0.000 0.423 226 Q N -0.917 118.909 119.800 0.043 0.000 3.146 226 Q HA 0.709 5.049 4.340 0.000 0.000 0.318 226 Q C -1.438 174.664 176.000 0.170 0.000 0.992 226 Q CA -1.069 54.777 55.803 0.071 0.000 0.809 226 Q CB 2.527 31.272 28.738 0.011 0.000 1.490 226 Q HN 0.429 nan 8.270 nan 0.000 0.493 227 F N -1.526 118.371 119.950 -0.090 0.000 2.952 227 F HA 0.588 5.115 4.527 0.000 0.000 0.329 227 F C -2.312 173.481 175.800 -0.011 0.000 1.137 227 F CA -1.090 56.879 58.000 -0.052 0.000 0.889 227 F CB 1.048 39.884 39.000 -0.274 0.000 1.335 227 F HN 0.559 nan 8.300 nan 0.000 0.449 228 R N 1.952 122.312 120.500 -0.234 0.000 2.647 228 R HA 0.459 4.799 4.340 0.000 0.000 0.260 228 R C -2.156 174.063 176.300 -0.135 0.000 1.154 228 R CA -1.128 54.728 56.100 -0.407 0.000 1.029 228 R CB 1.312 31.487 30.300 -0.209 0.000 1.262 228 R HN 0.600 nan 8.270 nan 0.000 0.437 229 K N 1.710 121.911 120.400 -0.332 0.000 2.484 229 K HA 0.074 4.394 4.320 0.000 0.000 0.280 229 K C 0.645 177.024 176.600 -0.367 0.000 1.013 229 K CA 0.109 56.127 56.287 -0.448 0.000 1.029 229 K CB 1.149 32.948 32.500 -1.169 0.000 0.902 229 K HN 0.538 nan 8.250 nan 0.000 0.481 230 V N 4.341 124.206 119.914 -0.083 0.000 3.506 230 V HA 0.114 4.234 4.120 0.000 0.000 0.263 230 V C -0.543 175.995 176.094 0.740 0.000 1.203 230 V CA 0.276 62.693 62.300 0.194 0.000 1.133 230 V CB -1.442 30.516 31.823 0.226 0.000 0.802 230 V HN 0.850 nan 8.190 nan 0.000 0.459 231 Y N -2.600 118.057 120.300 0.595 0.000 2.895 231 Y HA 0.538 5.088 4.550 0.000 0.000 0.399 231 Y C -1.217 174.986 175.900 0.505 0.000 1.127 231 Y CA -1.996 56.594 58.100 0.817 0.000 1.395 231 Y CB 0.484 39.319 38.460 0.624 0.000 1.520 231 Y HN -0.081 nan 8.280 nan 0.000 0.527 232 K N 2.007 122.782 120.400 0.625 0.000 2.578 232 K HA 0.624 4.944 4.320 0.000 0.000 0.263 232 K C -1.503 175.379 176.600 0.469 0.000 0.973 232 K CA -0.035 56.474 56.287 0.371 0.000 0.909 232 K CB 1.626 34.154 32.500 0.046 0.000 1.326 232 K HN 1.552 nan 8.250 nan 0.000 0.440 233 G N 3.309 112.360 108.800 0.419 0.000 2.642 233 G HA2 0.799 4.759 3.960 0.000 0.000 0.293 233 G HA3 0.799 4.759 3.960 0.000 0.000 0.293 233 G C -1.359 173.682 174.900 0.235 0.000 1.341 233 G CA -0.724 44.548 45.100 0.287 0.000 0.916 233 G HN 0.438 nan 8.290 nan 0.000 0.474 234 I N 0.069 120.665 120.570 0.044 0.000 2.656 234 I HA 0.376 4.546 4.170 0.000 0.000 0.292 234 I C -0.679 175.280 176.117 -0.263 0.000 1.144 234 I CA -0.693 60.492 61.300 -0.192 0.000 1.038 234 I CB 2.934 40.584 38.000 -0.583 0.000 1.244 234 I HN 0.481 nan 8.210 nan 0.000 0.420 235 T N 5.724 120.138 114.554 -0.234 0.000 2.842 235 T HA 0.489 4.839 4.350 0.000 0.000 0.308 235 T C -0.671 173.809 174.700 -0.367 0.000 1.041 235 T CA -0.298 61.724 62.100 -0.129 0.000 0.964 235 T CB -0.048 68.814 68.868 -0.011 0.000 0.972 235 T HN 0.263 nan 8.240 nan 0.000 0.460 236 F N 3.437 123.270 119.950 -0.195 0.000 2.640 236 F HA 0.335 4.862 4.527 0.000 0.000 0.354 236 F C 1.059 176.760 175.800 -0.164 0.000 1.213 236 F CA -0.967 56.865 58.000 -0.279 0.000 1.314 236 F CB -0.230 38.572 39.000 -0.330 0.000 1.679 236 F HN 0.539 nan 8.300 nan 0.000 0.622 237 E N 1.469 121.662 120.200 -0.012 0.000 2.653 237 E HA -0.163 4.187 4.350 0.000 0.000 0.264 237 E C -0.565 176.101 176.600 0.110 0.000 0.949 237 E CA 0.215 56.635 56.400 0.033 0.000 0.953 237 E CB 0.214 29.910 29.700 -0.008 0.000 0.925 237 E HN 0.291 nan 8.360 nan 0.000 0.475 238 F N 5.320 125.262 119.950 -0.012 0.000 2.462 238 F HA 0.235 4.762 4.527 0.000 0.000 0.354 238 F C 0.061 175.872 175.800 0.018 0.000 1.192 238 F CA -0.939 57.066 58.000 0.008 0.000 1.173 238 F CB -0.328 38.719 39.000 0.078 0.000 1.402 238 F HN 0.427 nan 8.300 nan 0.000 0.595 239 N N 4.594 123.176 118.700 -0.196 0.000 2.819 239 N HA 0.420 5.160 4.740 0.000 0.000 0.284 239 N C -1.020 174.229 175.510 -0.436 0.000 1.196 239 N CA 0.098 53.008 53.050 -0.233 0.000 1.114 239 N CB 0.012 38.438 38.487 -0.100 0.000 1.437 239 N HN 0.555 nan 8.380 nan 0.000 0.518 240 A N 2.888 125.313 122.820 -0.658 0.000 2.401 240 A HA 0.646 4.966 4.320 0.000 0.000 0.310 240 A C -2.462 174.958 177.584 -0.273 0.000 1.075 240 A CA -1.464 50.187 52.037 -0.643 0.000 0.746 240 A CB 0.929 19.095 19.000 -1.390 0.000 1.277 240 A HN 0.507 nan 8.150 nan 0.000 0.425 241 P HA 0.033 nan 4.420 nan 0.000 0.265 241 P C 0.774 178.068 177.300 -0.011 0.000 1.187 241 P CA 0.313 63.385 63.100 -0.047 0.000 0.766 241 P CB 0.385 32.079 31.700 -0.009 0.000 0.820 242 T N 2.078 116.638 114.554 0.010 0.000 2.721 242 T HA -0.160 4.190 4.350 0.000 0.000 0.268 242 T C 1.668 176.410 174.700 0.069 0.000 1.038 242 T CA 1.425 63.550 62.100 0.041 0.000 1.145 242 T CB -0.261 68.627 68.868 0.034 0.000 0.858 242 T HN 0.388 nan 8.240 nan 0.000 0.459 243 L N -0.499 120.761 121.223 0.061 0.000 2.388 243 L HA 0.333 4.673 4.340 0.000 0.000 0.209 243 L C 1.506 178.435 176.870 0.097 0.000 1.061 243 L CA 0.384 55.270 54.840 0.076 0.000 0.834 243 L CB -0.049 42.045 42.059 0.058 0.000 1.029 243 L HN 0.187 nan 8.230 nan 0.000 0.473 244 I N 1.895 122.518 120.570 0.088 0.000 3.607 244 I HA -0.118 4.052 4.170 0.000 0.000 0.303 244 I C 0.989 177.212 176.117 0.177 0.000 1.261 244 I CA 0.051 61.419 61.300 0.112 0.000 1.215 244 I CB -0.547 37.506 38.000 0.088 0.000 1.043 244 I HN 0.309 nan 8.210 nan 0.000 0.465 245 D N 1.508 122.040 120.400 0.220 0.000 2.407 245 D HA -0.197 4.443 4.640 0.000 0.000 0.234 245 D C 0.653 177.230 176.300 0.462 0.000 1.029 245 D CA -0.046 54.204 54.000 0.416 0.000 0.937 245 D CB -0.178 40.829 40.800 0.344 0.000 0.882 245 D HN 0.610 nan 8.370 nan 0.000 0.531 246 Q N 0.080 120.076 119.800 0.328 0.000 2.286 246 Q HA 0.362 4.702 4.340 0.000 0.000 0.290 246 Q C 0.348 176.529 176.000 0.301 0.000 1.049 246 Q CA 0.087 56.045 55.803 0.259 0.000 0.923 246 Q CB 0.697 29.556 28.738 0.202 0.000 1.183 246 Q HN 0.202 nan 8.270 nan 0.000 0.383 247 G N 2.177 111.102 108.800 0.208 0.000 2.352 247 G HA2 0.253 4.213 3.960 0.000 0.000 0.303 247 G HA3 0.253 4.213 3.960 0.000 0.000 0.303 247 G C -2.577 172.454 174.900 0.219 0.000 1.593 247 G CA -0.861 44.360 45.100 0.201 0.000 0.963 247 G HN 0.786 nan 8.290 nan 0.000 0.685 248 W N 3.090 124.446 121.300 0.094 0.000 3.274 248 W HA 0.790 5.450 4.660 0.000 0.000 0.327 248 W C -1.168 175.406 176.519 0.092 0.000 1.172 248 W CA -1.245 56.116 57.345 0.027 0.000 1.217 248 W CB 1.241 30.677 29.460 -0.039 0.000 1.376 248 W HN 0.901 nan 8.180 nan 0.000 0.507 249 W N 6.343 126.879 121.300 -1.273 0.000 2.962 249 W HA 0.822 5.482 4.660 0.000 0.000 0.341 249 W C -2.201 173.275 176.519 -1.738 0.000 1.155 249 W CA -1.398 55.019 57.345 -1.548 0.000 1.165 249 W CB 0.708 29.018 29.460 -1.916 0.000 1.435 249 W HN 0.443 nan 8.180 nan 0.000 0.546 250 V N 1.594 120.916 119.914 -0.986 0.000 2.876 250 V HA 0.954 5.074 4.120 0.000 0.000 0.312 250 V C -0.648 175.398 176.094 -0.081 0.000 1.085 250 V CA -0.267 61.654 62.300 -0.631 0.000 0.945 250 V CB 1.804 33.399 31.823 -0.381 0.000 1.017 250 V HN 1.046 nan 8.190 nan 0.000 0.428 251 G N 3.322 112.170 108.800 0.080 0.000 2.667 251 G HA2 0.975 4.935 3.960 0.000 0.000 0.298 251 G HA3 0.975 4.935 3.960 0.000 0.000 0.298 251 G C -1.129 173.787 174.900 0.027 0.000 1.377 251 G CA -0.172 44.968 45.100 0.066 0.000 0.964 251 G HN 1.673 nan 8.290 nan 0.000 0.493 252 A N 1.207 123.960 122.820 -0.112 0.000 2.594 252 A HA 0.691 5.011 4.320 0.000 0.000 0.296 252 A C -1.427 176.038 177.584 -0.197 0.000 1.056 252 A CA -0.763 51.243 52.037 -0.052 0.000 0.693 252 A CB 1.116 20.140 19.000 0.039 0.000 1.278 252 A HN 0.754 nan 8.150 nan 0.000 0.408 253 H N 1.090 120.150 119.070 -0.017 0.000 2.517 253 H HA 0.596 5.152 4.556 0.000 0.000 0.317 253 H C -0.868 174.495 175.328 0.057 0.000 1.080 253 H CA 0.354 56.398 56.048 -0.007 0.000 1.301 253 H CB 1.124 30.897 29.762 0.018 0.000 1.425 253 H HN 0.489 nan 8.280 nan 0.000 0.471 254 I N 6.158 126.819 120.570 0.153 0.000 2.534 254 I HA 0.201 4.371 4.170 0.000 0.000 0.288 254 I C -2.391 173.847 176.117 0.201 0.000 1.077 254 I CA -1.988 59.405 61.300 0.155 0.000 1.051 254 I CB 3.226 41.297 38.000 0.118 0.000 1.234 254 I HN 0.322 nan 8.210 nan 0.000 0.425 255 P HA 0.357 nan 4.420 nan 0.000 0.276 255 P C -1.128 176.292 177.300 0.201 0.000 1.244 255 P CA -0.312 62.913 63.100 0.208 0.000 0.801 255 P CB 2.106 33.887 31.700 0.135 0.000 1.006 256 V N 1.831 121.886 119.914 0.235 0.000 2.789 256 V HA 0.318 4.438 4.120 0.000 0.000 0.300 256 V C -0.328 175.726 176.094 -0.066 0.000 1.184 256 V CA -0.645 61.718 62.300 0.105 0.000 0.930 256 V CB 2.135 34.082 31.823 0.207 0.000 1.041 256 V HN 0.489 nan 8.190 nan 0.000 0.430 257 K N 4.997 125.299 120.400 -0.163 0.000 2.324 257 K HA 0.592 4.912 4.320 0.000 0.000 0.253 257 K C -2.860 173.539 176.600 -0.335 0.000 0.932 257 K CA -1.752 54.392 56.287 -0.238 0.000 0.799 257 K CB 2.939 35.401 32.500 -0.063 0.000 1.154 257 K HN 0.401 nan 8.250 nan 0.000 0.425 258 P HA 0.051 nan 4.420 nan 0.000 0.286 258 P C -1.054 176.161 177.300 -0.142 0.000 1.321 258 P CA -0.360 62.547 63.100 -0.323 0.000 0.790 258 P CB 0.954 32.448 31.700 -0.343 0.000 0.897 259 Q N 2.822 122.559 119.800 -0.105 0.000 2.331 259 Q HA 0.207 4.547 4.340 0.000 0.000 0.257 259 Q C -0.499 175.480 176.000 -0.035 0.000 0.957 259 Q CA -0.201 55.574 55.803 -0.046 0.000 0.923 259 Q CB 1.041 29.764 28.738 -0.025 0.000 1.212 259 Q HN 0.340 nan 8.270 nan 0.000 0.443 260 S N 3.819 119.509 115.700 -0.016 0.000 2.580 260 S HA 0.226 4.696 4.470 0.000 0.000 0.274 260 S C -0.631 173.967 174.600 -0.004 0.000 1.329 260 S CA -0.181 58.014 58.200 -0.008 0.000 1.036 260 S CB 0.579 63.787 63.200 0.013 0.000 0.919 260 S HN 0.617 nan 8.310 nan 0.000 0.515 261 E N 1.464 121.661 120.200 -0.006 0.000 2.256 261 E HA 0.408 4.758 4.350 0.000 0.000 0.267 261 E C -0.981 175.619 176.600 0.000 0.000 0.892 261 E CA -0.780 55.618 56.400 -0.003 0.000 0.775 261 E CB 2.041 31.737 29.700 -0.007 0.000 1.207 261 E HN 0.490 nan 8.360 nan 0.000 0.420 262 T N 1.764 116.319 114.554 0.002 0.000 2.902 262 T HA 0.429 4.779 4.350 0.000 0.000 0.283 262 T C -0.247 174.456 174.700 0.005 0.000 1.009 262 T CA -0.539 61.564 62.100 0.006 0.000 1.051 262 T CB 0.584 69.456 68.868 0.006 0.000 0.999 262 T HN 0.200 nan 8.240 nan 0.000 0.474 263 I N 4.571 125.147 120.570 0.009 0.000 2.361 263 I HA 0.291 4.461 4.170 0.000 0.000 0.282 263 I C -2.238 173.889 176.117 0.016 0.000 1.075 263 I CA -2.297 59.008 61.300 0.010 0.000 1.205 263 I CB 0.657 38.664 38.000 0.011 0.000 1.406 263 I HN 0.339 nan 8.210 nan 0.000 0.481 264 P HA 0.051 nan 4.420 nan 0.000 0.265 264 P C -0.287 177.027 177.300 0.023 0.000 1.187 264 P CA 0.057 63.166 63.100 0.016 0.000 0.766 264 P CB 0.601 32.309 31.700 0.015 0.000 0.820 265 A N 2.377 125.210 122.820 0.022 0.000 2.272 265 A HA 0.759 5.079 4.320 0.000 0.000 0.275 265 A C 0.040 177.642 177.584 0.031 0.000 1.096 265 A CA 0.478 52.532 52.037 0.027 0.000 0.822 265 A CB 0.226 19.238 19.000 0.019 0.000 1.088 265 A HN 0.619 nan 8.150 nan 0.000 0.495 266 A N -0.805 122.037 122.820 0.036 0.000 2.493 266 A HA 0.682 5.002 4.320 0.000 0.000 0.300 266 A C -0.188 177.415 177.584 0.031 0.000 1.152 266 A CA 0.036 52.097 52.037 0.041 0.000 0.643 266 A CB 0.297 19.334 19.000 0.062 0.000 1.316 266 A HN 0.750 nan 8.150 nan 0.000 0.469 267 E N -0.668 119.548 120.200 0.026 0.000 3.208 267 E HA 0.183 4.533 4.350 0.000 0.000 0.217 267 E C 1.507 178.063 176.600 -0.073 0.000 1.211 267 E CA -0.472 55.920 56.400 -0.013 0.000 1.104 267 E CB 0.013 29.700 29.700 -0.022 0.000 2.792 267 E HN 0.557 nan 8.360 nan 0.000 0.552 268 R N 0.307 120.732 120.500 -0.125 0.000 2.191 268 R HA -0.169 4.171 4.340 0.000 0.000 0.248 268 R C 0.107 176.010 176.300 -0.663 0.000 1.127 268 R CA 1.855 57.711 56.100 -0.407 0.000 0.943 268 R CB -0.284 29.840 30.300 -0.294 0.000 0.891 268 R HN 0.078 nan 8.270 nan 0.000 0.439 269 F N -2.106 117.860 119.950 0.027 0.000 2.608 269 F HA 0.324 4.851 4.527 0.000 0.000 0.309 269 F C -0.596 175.221 175.800 0.027 0.000 1.103 269 F CA -0.962 57.057 58.000 0.031 0.000 0.954 269 F CB 1.993 41.012 39.000 0.033 0.000 1.267 269 F HN -0.329 nan 8.300 nan 0.000 0.444 270 S N 1.516 117.348 115.700 0.221 0.000 2.474 270 S HA 0.752 5.222 4.470 0.000 0.000 0.321 270 S C -0.070 174.594 174.600 0.107 0.000 1.080 270 S CA -0.734 57.544 58.200 0.131 0.000 1.106 270 S CB 1.334 64.591 63.200 0.095 0.000 0.984 270 S HN 0.850 nan 8.310 nan 0.000 0.464 271 A N 2.897 125.761 122.820 0.073 0.000 2.425 271 A HA 0.793 5.113 4.320 0.000 0.000 0.242 271 A C 0.870 178.462 177.584 0.015 0.000 1.077 271 A CA 0.318 52.377 52.037 0.037 0.000 0.781 271 A CB -0.008 19.002 19.000 0.017 0.000 1.020 271 A HN 1.037 nan 8.150 nan 0.000 0.494 272 G N -0.870 107.930 108.800 0.000 0.000 2.604 272 G HA2 0.696 4.656 3.960 0.000 0.000 0.242 272 G HA3 0.696 4.656 3.960 0.000 0.000 0.242 272 G C -0.656 174.234 174.900 -0.017 0.000 1.208 272 G CA 0.409 45.493 45.100 -0.026 0.000 0.912 272 G HN 2.085 nan 8.290 nan 0.000 0.502 273 S N -1.602 114.085 115.700 -0.023 0.000 2.565 273 S HA 0.574 5.044 4.470 0.000 0.000 0.274 273 S C -0.852 173.761 174.600 0.022 0.000 1.144 273 S CA -0.326 57.877 58.200 0.005 0.000 0.849 273 S CB 1.256 64.460 63.200 0.008 0.000 1.103 273 S HN 1.698 nan 8.310 nan 0.000 0.455 274 M N 1.147 120.789 119.600 0.070 0.000 2.167 274 M HA 0.712 5.192 4.480 0.000 0.000 0.333 274 M C -0.136 176.262 176.300 0.164 0.000 1.030 274 M CA -0.339 55.036 55.300 0.125 0.000 0.963 274 M CB 1.585 34.309 32.600 0.206 0.000 1.589 274 M HN 0.777 nan 8.290 nan 0.000 0.431 275 T N 0.723 115.361 114.554 0.140 0.000 2.927 275 T HA 0.836 5.186 4.350 0.000 0.000 0.281 275 T C -0.433 174.380 174.700 0.188 0.000 0.998 275 T CA -0.768 61.419 62.100 0.145 0.000 1.019 275 T CB 1.476 70.396 68.868 0.088 0.000 1.061 275 T HN 0.755 nan 8.240 nan 0.000 0.518 276 V N 2.080 122.092 119.914 0.163 0.000 2.674 276 V HA 0.415 4.535 4.120 0.000 0.000 0.279 276 V C 0.103 176.280 176.094 0.138 0.000 1.051 276 V CA -0.939 61.422 62.300 0.101 0.000 0.912 276 V CB 0.834 32.574 31.823 -0.138 0.000 1.044 276 V HN 1.266 nan 8.190 nan 0.000 0.464 277 S N 3.134 118.897 115.700 0.106 0.000 2.672 277 S HA 0.953 5.423 4.470 0.000 0.000 0.276 277 S C 0.031 174.695 174.600 0.107 0.000 1.207 277 S CA 0.024 58.294 58.200 0.117 0.000 1.002 277 S CB 2.343 65.609 63.200 0.110 0.000 0.998 277 S HN 1.549 nan 8.310 nan 0.000 0.542 278 A N 0.398 123.283 122.820 0.109 0.000 2.435 278 A HA 0.959 5.279 4.320 0.000 0.000 0.296 278 A C -0.069 177.555 177.584 0.067 0.000 1.147 278 A CA -0.567 51.529 52.037 0.098 0.000 0.775 278 A CB 1.589 20.659 19.000 0.118 0.000 1.340 278 A HN 1.648 nan 8.150 nan 0.000 0.427 279 S N -0.498 115.236 115.700 0.058 0.000 2.663 279 S HA 0.356 4.826 4.470 0.000 0.000 0.264 279 S C -2.238 172.388 174.600 0.044 0.000 1.112 279 S CA -0.801 57.418 58.200 0.031 0.000 0.823 279 S CB 0.649 63.855 63.200 0.011 0.000 1.111 279 S HN 0.828 nan 8.310 nan 0.000 0.476 280 N N 1.569 120.289 118.700 0.033 0.000 2.443 280 N HA 0.546 5.286 4.740 0.000 0.000 0.269 280 N C -0.089 175.453 175.510 0.053 0.000 0.985 280 N CA -0.485 52.594 53.050 0.048 0.000 0.921 280 N CB 1.815 40.324 38.487 0.037 0.000 1.195 280 N HN 0.812 nan 8.380 nan 0.000 0.492 281 A N 2.648 125.511 122.820 0.071 0.000 2.455 281 A HA 0.186 4.506 4.320 0.000 0.000 0.244 281 A C 0.551 178.173 177.584 0.062 0.000 1.099 281 A CA 0.029 52.114 52.037 0.080 0.000 0.786 281 A CB 0.077 19.138 19.000 0.102 0.000 1.051 281 A HN 0.683 nan 8.150 nan 0.000 0.508 282 I N -0.470 120.132 120.570 0.052 0.000 2.519 282 I HA 0.238 4.408 4.170 0.000 0.000 0.287 282 I C -0.099 176.068 176.117 0.083 0.000 1.047 282 I CA 0.326 61.589 61.300 -0.061 0.000 1.381 282 I CB -0.001 37.903 38.000 -0.161 0.000 1.417 282 I HN 0.742 nan 8.210 nan 0.000 0.540 283 F N 2.113 122.077 119.950 0.023 0.000 3.034 283 F HA -0.236 4.291 4.527 0.000 0.000 0.286 283 F C 0.528 176.346 175.800 0.030 0.000 0.804 283 F CA 0.270 58.282 58.000 0.020 0.000 1.161 283 F CB -1.081 37.929 39.000 0.016 0.000 1.317 283 F HN 0.537 nan 8.300 nan 0.000 0.453 284 Q N 0.226 120.121 119.800 0.159 0.000 2.333 284 Q HA 0.333 4.673 4.340 0.000 0.000 0.267 284 Q C -2.197 173.856 176.000 0.088 0.000 1.012 284 Q CA -1.976 53.901 55.803 0.124 0.000 0.824 284 Q CB 1.624 30.429 28.738 0.113 0.000 1.290 284 Q HN -0.169 nan 8.270 nan 0.000 0.449 285 P HA -0.089 nan 4.420 nan 0.000 0.229 285 P C 0.819 178.154 177.300 0.059 0.000 1.485 285 P CA 0.502 63.641 63.100 0.065 0.000 1.217 285 P CB -0.242 31.495 31.700 0.063 0.000 1.852 286 S N 2.020 117.750 115.700 0.050 0.000 2.422 286 S HA -0.330 4.140 4.470 0.000 0.000 0.241 286 S C 1.702 176.329 174.600 0.045 0.000 1.076 286 S CA 1.857 60.083 58.200 0.044 0.000 1.066 286 S CB -1.072 62.145 63.200 0.029 0.000 0.890 286 S HN 0.486 nan 8.310 nan 0.000 0.465 287 N N 1.213 119.938 118.700 0.041 0.000 2.512 287 N HA -0.057 4.683 4.740 0.000 0.000 0.183 287 N C 0.038 175.575 175.510 0.044 0.000 1.073 287 N CA 1.293 54.366 53.050 0.038 0.000 0.911 287 N CB -0.409 38.097 38.487 0.032 0.000 0.964 287 N HN 0.550 nan 8.380 nan 0.000 0.447 288 T N -0.383 114.203 114.554 0.054 0.000 4.469 288 T HA 0.254 4.604 4.350 0.000 0.000 0.289 288 T C -0.900 173.847 174.700 0.079 0.000 0.921 288 T CA -0.416 61.721 62.100 0.061 0.000 1.040 288 T CB 0.137 69.034 68.868 0.049 0.000 0.995 288 T HN -0.015 nan 8.240 nan 0.000 0.461 289 V N 1.337 121.305 119.914 0.090 0.000 2.841 289 V HA 0.673 4.793 4.120 0.000 0.000 0.258 289 V C -0.520 175.643 176.094 0.115 0.000 0.973 289 V CA -0.934 61.435 62.300 0.115 0.000 0.921 289 V CB 1.083 32.972 31.823 0.109 0.000 1.053 289 V HN 0.645 nan 8.190 nan 0.000 0.498 290 A N 4.364 127.263 122.820 0.132 0.000 2.325 290 A HA 1.011 5.331 4.320 0.000 0.000 0.333 290 A C -0.161 177.495 177.584 0.120 0.000 1.155 290 A CA -0.710 51.397 52.037 0.117 0.000 0.814 290 A CB 1.359 20.428 19.000 0.115 0.000 1.206 290 A HN 0.982 nan 8.150 nan 0.000 0.482 291 R N 1.192 121.742 120.500 0.085 0.000 2.540 291 R HA 0.755 5.095 4.340 0.000 0.000 0.287 291 R C -0.610 175.707 176.300 0.029 0.000 0.980 291 R CA -0.310 55.820 56.100 0.050 0.000 0.966 291 R CB 0.809 31.137 30.300 0.048 0.000 1.106 291 R HN 0.690 nan 8.270 nan 0.000 0.480 292 I N -0.212 120.338 120.570 -0.033 0.000 2.769 292 I HA 0.439 4.609 4.170 0.000 0.000 0.298 292 I C -0.902 175.170 176.117 -0.075 0.000 1.128 292 I CA -1.307 59.971 61.300 -0.036 0.000 1.031 292 I CB 2.283 40.254 38.000 -0.048 0.000 1.235 292 I HN 0.431 nan 8.210 nan 0.000 0.423 293 V N 3.839 123.737 119.914 -0.028 0.000 2.370 293 V HA 0.114 4.234 4.120 0.000 0.000 0.279 293 V C -0.360 175.720 176.094 -0.022 0.000 1.280 293 V CA -0.258 62.016 62.300 -0.042 0.000 1.392 293 V CB -0.494 31.330 31.823 0.001 0.000 1.464 293 V HN 0.767 nan 8.190 nan 0.000 0.525 294 W N 3.809 124.914 121.300 -0.324 0.000 2.253 294 W HA 0.558 5.218 4.660 0.000 0.000 0.322 294 W C 0.393 176.771 176.519 -0.235 0.000 1.342 294 W CA -0.239 56.901 57.345 -0.343 0.000 1.218 294 W CB 0.854 29.917 29.460 -0.661 0.000 1.205 294 W HN 0.478 nan 8.180 nan 0.000 0.551 295 S N 5.245 120.815 115.700 -0.217 0.000 2.543 295 S HA 0.639 5.109 4.470 0.000 0.000 0.274 295 S C -1.473 173.126 174.600 -0.003 0.000 1.149 295 S CA -1.032 56.991 58.200 -0.295 0.000 0.866 295 S CB 1.176 64.207 63.200 -0.282 0.000 1.111 295 S HN 0.285 nan 8.310 nan 0.000 0.457 296 I N 1.833 122.510 120.570 0.178 0.000 2.493 296 I HA 0.528 4.698 4.170 0.000 0.000 0.298 296 I C 1.316 177.430 176.117 -0.006 0.000 0.998 296 I CA -0.213 61.141 61.300 0.090 0.000 1.137 296 I CB 1.769 39.800 38.000 0.052 0.000 1.310 296 I HN 0.896 nan 8.210 nan 0.000 0.445 297 T N 5.194 119.684 114.554 -0.107 0.000 2.824 297 T HA 0.034 4.384 4.350 0.000 0.000 0.238 297 T C -1.128 173.279 174.700 -0.488 0.000 1.067 297 T CA 1.319 63.220 62.100 -0.331 0.000 1.286 297 T CB -0.765 67.941 68.868 -0.270 0.000 0.980 297 T HN 0.454 nan 8.240 nan 0.000 0.414 298 P HA 0.049 nan 4.420 nan 0.000 0.223 298 P C 0.295 177.668 177.300 0.122 0.000 1.144 298 P CA 0.275 63.308 63.100 -0.112 0.000 0.783 298 P CB -0.160 31.544 31.700 0.006 0.000 0.771 299 L N 0.764 122.043 121.223 0.093 0.000 2.499 299 L HA 0.191 4.531 4.340 0.000 0.000 0.273 299 L C -2.365 174.676 176.870 0.286 0.000 1.195 299 L CA -1.796 53.143 54.840 0.164 0.000 0.882 299 L CB -0.382 41.729 42.059 0.087 0.000 1.133 299 L HN -0.172 nan 8.230 nan 0.000 0.483 300 P HA 0.018 nan 4.420 nan 0.000 0.271 300 P C -0.988 176.383 177.300 0.118 0.000 1.216 300 P CA -0.296 62.895 63.100 0.152 0.000 0.771 300 P CB 0.831 32.581 31.700 0.084 0.000 0.864 301 V N 2.921 122.869 119.914 0.058 0.000 2.625 301 V HA 0.256 4.376 4.120 0.000 0.000 0.305 301 V C -0.211 175.878 176.094 -0.008 0.000 1.055 301 V CA 0.375 62.666 62.300 -0.015 0.000 1.209 301 V CB -0.969 30.801 31.823 -0.089 0.000 0.877 301 V HN 0.649 nan 8.190 nan 0.000 0.489 302 A N 4.729 127.534 122.820 -0.025 0.000 2.335 302 A HA 0.655 4.975 4.320 0.000 0.000 0.304 302 A C 0.205 177.764 177.584 -0.042 0.000 1.118 302 A CA -0.318 51.700 52.037 -0.032 0.000 0.757 302 A CB 0.941 19.913 19.000 -0.045 0.000 1.188 302 A HN 1.072 nan 8.150 nan 0.000 0.460 303 T N 2.336 116.920 114.554 0.050 0.000 2.642 303 T HA 0.133 4.483 4.350 0.000 0.000 0.258 303 T C 0.529 175.343 174.700 0.190 0.000 1.022 303 T CA 0.393 62.539 62.100 0.076 0.000 1.266 303 T CB -0.724 68.195 68.868 0.086 0.000 0.987 303 T HN 0.438 nan 8.240 nan 0.000 0.518 304 V N 3.164 123.170 119.914 0.153 0.000 2.637 304 V HA 0.520 4.640 4.120 0.000 0.000 0.296 304 V C 0.520 176.806 176.094 0.320 0.000 1.046 304 V CA -0.285 62.213 62.300 0.331 0.000 1.066 304 V CB 0.773 32.730 31.823 0.223 0.000 0.968 304 V HN 1.047 nan 8.190 nan 0.000 0.483 305 A N 5.216 128.281 122.820 0.408 0.000 2.427 305 A HA 0.699 5.019 4.320 0.000 0.000 0.298 305 A C -0.958 176.840 177.584 0.357 0.000 1.036 305 A CA -0.715 51.516 52.037 0.322 0.000 0.701 305 A CB 1.303 20.434 19.000 0.219 0.000 1.250 305 A HN 0.878 nan 8.150 nan 0.000 0.412 306 L N 2.741 124.136 121.223 0.287 0.000 2.500 306 L HA 0.318 4.658 4.340 0.000 0.000 0.272 306 L C 1.038 177.876 176.870 -0.053 0.000 1.149 306 L CA 1.023 55.854 54.840 -0.014 0.000 0.897 306 L CB 0.413 42.405 42.059 -0.112 0.000 1.178 306 L HN 0.779 nan 8.230 nan 0.000 0.473 307 T N 2.203 116.699 114.554 -0.096 0.000 2.939 307 T HA 0.102 4.452 4.350 0.000 0.000 0.254 307 T C 0.230 174.870 174.700 -0.100 0.000 1.041 307 T CA 1.252 63.321 62.100 -0.052 0.000 1.142 307 T CB 0.020 68.884 68.868 -0.007 0.000 0.874 307 T HN 0.748 nan 8.240 nan 0.000 0.452 308 T N 0.397 114.839 114.554 -0.188 0.000 2.993 308 T HA 0.595 4.945 4.350 0.000 0.000 0.312 308 T C 0.049 174.618 174.700 -0.218 0.000 1.115 308 T CA -0.321 61.682 62.100 -0.162 0.000 1.027 308 T CB 1.956 70.753 68.868 -0.118 0.000 1.116 308 T HN 0.513 nan 8.240 nan 0.000 0.464 309 G N 1.487 110.201 108.800 -0.144 0.000 2.725 309 G HA2 -0.051 3.909 3.960 0.000 0.000 0.220 309 G HA3 -0.051 3.909 3.960 0.000 0.000 0.220 309 G C 0.087 174.914 174.900 -0.122 0.000 1.357 309 G CA -0.370 44.653 45.100 -0.127 0.000 0.866 309 G HN 1.110 nan 8.290 nan 0.000 0.548 310 T N 0.461 114.971 114.554 -0.073 0.000 2.906 310 T HA 0.441 4.791 4.350 0.000 0.000 0.329 310 T C 1.780 176.467 174.700 -0.021 0.000 1.091 310 T CA 1.516 63.605 62.100 -0.019 0.000 1.127 310 T CB -0.078 68.808 68.868 0.030 0.000 1.035 310 T HN 1.923 nan 8.240 nan 0.000 0.547 311 G N 1.437 110.270 108.800 0.055 0.000 3.048 311 G HA2 0.453 4.413 3.960 0.000 0.000 0.151 311 G HA3 0.453 4.413 3.960 0.000 0.000 0.151 311 G C 0.794 175.884 174.900 0.316 0.000 1.803 311 G CA 0.173 45.356 45.100 0.138 0.000 1.047 311 G HN 1.929 nan 8.290 nan 0.000 0.513 312 G N -1.602 107.378 108.800 0.300 0.000 2.734 312 G HA2 0.306 4.266 3.960 0.000 0.000 0.277 312 G HA3 0.306 4.266 3.960 0.000 0.000 0.277 312 G C 0.009 175.140 174.900 0.386 0.000 1.099 312 G CA 0.827 46.115 45.100 0.313 0.000 1.218 312 G HN 1.662 nan 8.290 nan 0.000 0.554 313 T N -0.441 114.284 114.554 0.285 0.000 3.395 313 T HA 0.588 4.938 4.350 0.000 0.000 0.330 313 T C -0.664 174.100 174.700 0.107 0.000 1.076 313 T CA -0.511 61.719 62.100 0.216 0.000 1.070 313 T CB 0.988 70.168 68.868 0.520 0.000 1.119 313 T HN 0.481 nan 8.240 nan 0.000 0.462 314 N N 3.469 122.177 118.700 0.013 0.000 2.321 314 N HA 0.583 5.323 4.740 0.000 0.000 0.299 314 N C -0.884 174.584 175.510 -0.070 0.000 1.048 314 N CA -0.661 52.380 53.050 -0.015 0.000 0.836 314 N CB 1.643 40.114 38.487 -0.026 0.000 1.269 314 N HN 0.661 nan 8.380 nan 0.000 0.486 315 N N -0.926 117.734 118.700 -0.066 0.000 2.430 315 N HA 0.463 5.203 4.740 0.000 0.000 0.298 315 N C -0.990 174.436 175.510 -0.139 0.000 1.130 315 N CA -0.609 52.370 53.050 -0.119 0.000 0.894 315 N CB 1.064 39.503 38.487 -0.081 0.000 1.209 315 N HN 0.484 nan 8.380 nan 0.000 0.503 316 T N -1.651 112.785 114.554 -0.196 0.000 2.795 316 T HA 0.243 4.593 4.350 0.000 0.000 0.282 316 T C 1.080 175.687 174.700 -0.155 0.000 0.980 316 T CA -0.690 61.301 62.100 -0.182 0.000 1.012 316 T CB 1.334 70.064 68.868 -0.230 0.000 0.936 316 T HN 0.496 nan 8.240 nan 0.000 0.457 317 S N 2.725 118.345 115.700 -0.133 0.000 2.414 317 S HA 0.191 4.661 4.470 0.000 0.000 0.227 317 S C 1.521 176.039 174.600 -0.137 0.000 1.022 317 S CA 0.002 58.129 58.200 -0.123 0.000 0.958 317 S CB -1.098 62.033 63.200 -0.115 0.000 0.797 317 S HN 1.188 nan 8.310 nan 0.000 0.493 318 G N 2.437 111.148 108.800 -0.148 0.000 2.902 318 G HA2 0.074 4.034 3.960 0.000 0.000 0.240 318 G HA3 0.074 4.034 3.960 0.000 0.000 0.240 318 G C 0.614 175.415 174.900 -0.165 0.000 1.244 318 G CA 0.052 45.062 45.100 -0.150 0.000 0.862 318 G HN 0.628 nan 8.290 nan 0.000 0.603 319 K N -0.844 119.410 120.400 -0.243 0.000 2.486 319 K HA 0.097 4.417 4.320 0.000 0.000 0.194 319 K C -0.393 175.999 176.600 -0.348 0.000 1.033 319 K CA 0.296 56.384 56.287 -0.332 0.000 1.004 319 K CB 0.084 32.310 32.500 -0.457 0.000 0.798 319 K HN 0.185 nan 8.250 nan 0.000 0.495 320 F N 1.189 121.098 119.950 -0.068 0.000 2.458 320 F HA 0.287 4.814 4.527 0.000 0.000 0.330 320 F C -0.028 175.693 175.800 -0.130 0.000 1.082 320 F CA -2.416 55.548 58.000 -0.060 0.000 0.995 320 F CB 0.839 39.814 39.000 -0.041 0.000 1.170 320 F HN -0.128 nan 8.300 nan 0.000 0.478 321 F N 3.031 122.990 119.950 0.015 0.000 2.538 321 F HA 0.341 4.868 4.527 0.000 0.000 0.382 321 F C 0.189 175.803 175.800 -0.311 0.000 1.069 321 F CA 0.627 58.474 58.000 -0.255 0.000 1.138 321 F CB -0.198 38.563 39.000 -0.397 0.000 1.068 321 F HN 0.293 nan 8.300 nan 0.000 0.556 322 S N 5.329 120.311 115.700 -1.198 0.000 2.541 322 S HA 0.824 5.294 4.470 0.000 0.000 0.271 322 S C -1.681 172.314 174.600 -1.009 0.000 1.133 322 S CA -0.492 57.119 58.200 -0.983 0.000 0.876 322 S CB 1.462 64.406 63.200 -0.427 0.000 1.105 322 S HN 0.929 nan 8.310 nan 0.000 0.470 323 V N 2.592 122.029 119.914 -0.794 0.000 3.225 323 V HA 0.661 4.781 4.120 0.000 0.000 0.293 323 V C -1.827 174.070 176.094 -0.329 0.000 1.405 323 V CA -0.482 61.500 62.300 -0.530 0.000 1.038 323 V CB 2.163 33.649 31.823 -0.562 0.000 1.123 323 V HN 1.002 nan 8.190 nan 0.000 0.447 324 E N 4.694 124.756 120.200 -0.231 0.000 2.216 324 E HA 0.698 5.048 4.350 0.000 0.000 0.260 324 E C -1.163 175.325 176.600 -0.186 0.000 0.880 324 E CA -0.581 55.717 56.400 -0.171 0.000 0.765 324 E CB 1.590 31.229 29.700 -0.102 0.000 1.174 324 E HN 0.730 nan 8.360 nan 0.000 0.417 325 I N 1.040 121.443 120.570 -0.279 0.000 3.042 325 I HA 0.667 4.837 4.170 0.000 0.000 0.310 325 I C -1.082 174.912 176.117 -0.205 0.000 1.117 325 I CA -0.894 60.185 61.300 -0.368 0.000 1.003 325 I CB 2.308 39.593 38.000 -1.192 0.000 1.228 325 I HN 0.400 nan 8.210 nan 0.000 0.443 326 D N 1.128 121.541 120.400 0.021 0.000 2.664 326 D HA 0.772 5.412 4.640 0.000 0.000 0.292 326 D C -0.344 176.203 176.300 0.412 0.000 1.214 326 D CA -0.504 53.592 54.000 0.159 0.000 0.932 326 D CB 1.904 42.789 40.800 0.142 0.000 1.420 326 D HN 1.183 nan 8.370 nan 0.000 0.471 327 G N -0.395 108.605 108.800 0.333 0.000 2.361 327 G HA2 0.066 4.026 3.960 0.000 0.000 0.331 327 G HA3 0.066 4.026 3.960 0.000 0.000 0.331 327 G C -1.244 173.801 174.900 0.242 0.000 1.324 327 G CA -0.977 44.325 45.100 0.337 0.000 0.984 327 G HN 0.539 nan 8.290 nan 0.000 0.586 328 N N -0.298 118.500 118.700 0.164 0.000 2.381 328 N HA 0.224 4.964 4.740 0.000 0.000 0.241 328 N C 2.082 177.661 175.510 0.116 0.000 1.279 328 N CA 0.245 53.359 53.050 0.106 0.000 0.896 328 N CB 1.144 39.665 38.487 0.056 0.000 1.118 328 N HN 0.532 nan 8.380 nan 0.000 0.438 329 V N 1.279 121.242 119.914 0.083 0.000 2.223 329 V HA -0.302 3.818 4.120 0.000 0.000 0.246 329 V C 1.418 177.542 176.094 0.049 0.000 1.045 329 V CA 1.966 64.308 62.300 0.071 0.000 1.004 329 V CB -0.797 31.049 31.823 0.039 0.000 0.641 329 V HN 0.785 nan 8.190 nan 0.000 0.457 330 N N 1.046 119.752 118.700 0.011 0.000 2.926 330 N HA -0.004 4.736 4.740 0.000 0.000 0.284 330 N C -0.087 175.386 175.510 -0.062 0.000 1.303 330 N CA 0.288 53.325 53.050 -0.021 0.000 1.062 330 N CB -0.216 38.258 38.487 -0.023 0.000 1.389 330 N HN 0.472 nan 8.380 nan 0.000 0.538 331 S N -0.520 115.125 115.700 -0.091 0.000 2.638 331 S HA 0.590 5.060 4.470 0.000 0.000 0.298 331 S C -0.211 174.172 174.600 -0.363 0.000 1.111 331 S CA -0.704 57.329 58.200 -0.278 0.000 1.027 331 S CB 2.224 65.179 63.200 -0.408 0.000 1.064 331 S HN 0.089 nan 8.310 nan 0.000 0.525 332 V N 2.130 121.764 119.914 -0.466 0.000 2.735 332 V HA 0.533 4.653 4.120 0.000 0.000 0.310 332 V C -0.927 174.960 176.094 -0.345 0.000 1.061 332 V CA -0.590 61.557 62.300 -0.255 0.000 0.913 332 V CB 1.697 33.470 31.823 -0.083 0.000 1.005 332 V HN 0.831 nan 8.190 nan 0.000 0.428 333 W N 1.460 122.898 121.300 0.229 0.000 3.164 333 W HA 0.796 5.456 4.660 0.000 0.000 0.325 333 W C 0.191 176.897 176.519 0.312 0.000 1.228 333 W CA -0.299 57.226 57.345 0.300 0.000 1.024 333 W CB 2.045 31.759 29.460 0.424 0.000 1.534 333 W HN 0.631 nan 8.180 nan 0.000 0.614 334 T N -0.341 114.608 114.554 0.659 0.000 2.622 334 T HA 0.441 4.791 4.350 0.000 0.000 0.283 334 T C -2.021 172.996 174.700 0.528 0.000 1.950 334 T CA -0.438 61.925 62.100 0.438 0.000 0.947 334 T CB 0.175 69.153 68.868 0.183 0.000 2.084 334 T HN 0.612 nan 8.240 nan 0.000 0.463 335 F N -1.699 118.384 119.950 0.222 0.000 3.032 335 F HA 0.578 5.105 4.527 0.000 0.000 0.331 335 F C -0.976 174.882 175.800 0.098 0.000 1.125 335 F CA -1.058 57.035 58.000 0.155 0.000 0.873 335 F CB 0.713 39.816 39.000 0.171 0.000 1.374 335 F HN 0.428 nan 8.300 nan 0.000 0.452 336 T N 2.319 117.039 114.554 0.276 0.000 2.811 336 T HA 0.614 4.964 4.350 0.000 0.000 0.309 336 T C 0.218 175.069 174.700 0.251 0.000 1.005 336 T CA 0.129 62.306 62.100 0.129 0.000 0.955 336 T CB 0.338 69.274 68.868 0.114 0.000 0.970 336 T HN 0.949 nan 8.240 nan 0.000 0.496 337 A N 7.231 130.104 122.820 0.087 0.000 2.540 337 A HA 0.121 4.441 4.320 0.000 0.000 0.268 337 A C -0.404 177.283 177.584 0.172 0.000 1.061 337 A CA -0.762 51.400 52.037 0.207 0.000 0.821 337 A CB 0.021 19.051 19.000 0.049 0.000 0.970 337 A HN 0.517 nan 8.150 nan 0.000 0.524 338 P HA -0.042 nan 4.420 nan 0.000 0.217 338 P C 0.515 177.873 177.300 0.096 0.000 1.150 338 P CA 2.024 65.198 63.100 0.122 0.000 0.832 338 P CB 0.231 31.997 31.700 0.110 0.000 0.787 339 A N -0.714 122.172 122.820 0.110 0.000 2.454 339 A HA 0.521 4.841 4.320 0.000 0.000 0.302 339 A C -0.197 177.464 177.584 0.127 0.000 1.079 339 A CA -0.480 51.618 52.037 0.102 0.000 0.731 339 A CB 0.911 19.972 19.000 0.102 0.000 1.299 339 A HN -0.072 nan 8.150 nan 0.000 0.413 340 S N 0.994 116.774 115.700 0.133 0.000 2.737 340 S HA 0.174 4.644 4.470 0.000 0.000 0.315 340 S C -0.011 174.727 174.600 0.232 0.000 1.236 340 S CA 0.559 58.870 58.200 0.185 0.000 1.093 340 S CB -0.720 62.630 63.200 0.249 0.000 0.832 340 S HN 0.423 nan 8.310 nan 0.000 0.507 341 I N 4.029 124.725 120.570 0.209 0.000 2.441 341 I HA 0.448 4.618 4.170 0.000 0.000 0.295 341 I C -0.501 175.751 176.117 0.225 0.000 0.994 341 I CA -0.717 60.721 61.300 0.230 0.000 1.144 341 I CB 1.460 39.633 38.000 0.288 0.000 1.314 341 I HN 0.381 nan 8.210 nan 0.000 0.445 342 L N 5.996 127.302 121.223 0.139 0.000 2.404 342 L HA 0.782 5.122 4.340 0.000 0.000 0.272 342 L C -0.473 176.413 176.870 0.026 0.000 0.980 342 L CA -0.418 54.463 54.840 0.069 0.000 0.836 342 L CB 1.730 43.736 42.059 -0.088 0.000 1.238 342 L HN 0.669 nan 8.230 nan 0.000 0.408 343 A N 1.795 124.629 122.820 0.024 0.000 2.515 343 A HA 0.709 5.029 4.320 0.000 0.000 0.296 343 A C 0.169 177.726 177.584 -0.045 0.000 1.094 343 A CA -0.335 51.667 52.037 -0.059 0.000 0.718 343 A CB 1.407 20.295 19.000 -0.186 0.000 1.307 343 A HN 0.843 nan 8.150 nan 0.000 0.408 344 E N -0.418 119.753 120.200 -0.048 0.000 2.971 344 E HA -0.285 4.065 4.350 0.000 0.000 0.278 344 E C 1.031 177.622 176.600 -0.015 0.000 1.009 344 E CA 1.328 57.710 56.400 -0.030 0.000 0.862 344 E CB -1.705 27.979 29.700 -0.027 0.000 1.436 344 E HN 2.366 nan 8.360 nan 0.000 0.434 345 G N -0.488 108.299 108.800 -0.023 0.000 2.184 345 G HA2 -0.335 3.625 3.960 0.000 0.000 0.264 345 G HA3 -0.335 3.625 3.960 0.000 0.000 0.264 345 G C 0.078 174.969 174.900 -0.015 0.000 0.975 345 G CA 0.831 45.915 45.100 -0.027 0.000 0.642 345 G HN 0.225 nan 8.290 nan 0.000 0.536 346 E N 0.875 121.082 120.200 0.012 0.000 2.212 346 E HA 0.474 4.825 4.350 0.000 0.000 0.270 346 E C -2.353 174.292 176.600 0.075 0.000 0.956 346 E CA -2.018 54.407 56.400 0.042 0.000 0.825 346 E CB 1.880 31.623 29.700 0.071 0.000 1.167 346 E HN 0.156 nan 8.360 nan 0.000 0.400 347 P HA 0.054 nan 4.420 nan 0.000 0.271 347 P C -0.049 177.356 177.300 0.175 0.000 1.220 347 P CA 0.121 63.276 63.100 0.090 0.000 0.768 347 P CB 0.553 32.287 31.700 0.057 0.000 0.848 348 F N 3.302 123.266 119.950 0.024 0.000 2.537 348 F HA 0.479 5.006 4.527 0.000 0.000 0.277 348 F C 0.618 176.439 175.800 0.036 0.000 1.013 348 F CA 0.557 58.578 58.000 0.034 0.000 1.332 348 F CB 0.299 39.328 39.000 0.048 0.000 1.108 348 F HN 0.433 nan 8.300 nan 0.000 0.679 349 A N -0.353 122.492 122.820 0.041 0.000 2.524 349 A HA 0.719 5.039 4.320 0.000 0.000 0.289 349 A C -1.150 176.457 177.584 0.037 0.000 1.248 349 A CA -0.634 51.371 52.037 -0.052 0.000 0.712 349 A CB 1.243 20.219 19.000 -0.040 0.000 1.312 349 A HN 0.203 nan 8.150 nan 0.000 0.441 350 E N -0.870 119.340 120.200 0.016 0.000 2.450 350 E HA 0.249 4.599 4.350 0.000 0.000 0.272 350 E C -0.147 176.478 176.600 0.042 0.000 0.967 350 E CA -0.878 55.547 56.400 0.043 0.000 0.818 350 E CB 1.238 30.951 29.700 0.022 0.000 1.401 350 E HN 0.689 nan 8.360 nan 0.000 0.450 351 E N 0.757 120.984 120.200 0.045 0.000 2.233 351 E HA -0.187 4.163 4.350 0.000 0.000 0.199 351 E C 1.160 177.783 176.600 0.038 0.000 1.004 351 E CA 1.895 58.321 56.400 0.044 0.000 0.819 351 E CB -0.100 29.619 29.700 0.032 0.000 0.738 351 E HN 0.713 nan 8.360 nan 0.000 0.478 352 G N -0.021 108.791 108.800 0.020 0.000 2.781 352 G HA2 -0.013 3.947 3.960 0.000 0.000 0.208 352 G HA3 -0.013 3.947 3.960 0.000 0.000 0.208 352 G C 0.362 175.256 174.900 -0.010 0.000 1.099 352 G CA -0.280 44.828 45.100 0.012 0.000 0.776 352 G HN 0.116 nan 8.290 nan 0.000 0.532 353 D N 1.636 122.017 120.400 -0.033 0.000 2.474 353 D HA 0.100 4.740 4.640 0.000 0.000 0.232 353 D C 0.510 176.747 176.300 -0.105 0.000 1.177 353 D CA 1.042 54.996 54.000 -0.076 0.000 0.876 353 D CB 0.913 41.645 40.800 -0.114 0.000 1.208 353 D HN 0.250 nan 8.370 nan 0.000 0.464 354 T N -1.609 112.866 114.554 -0.132 0.000 2.874 354 T HA 0.300 4.650 4.350 0.000 0.000 0.321 354 T C 0.031 174.588 174.700 -0.238 0.000 1.075 354 T CA -0.875 61.117 62.100 -0.180 0.000 0.966 354 T CB 1.025 69.835 68.868 -0.096 0.000 1.001 354 T HN 0.122 nan 8.240 nan 0.000 0.476 355 T N 3.296 117.609 114.554 -0.401 0.000 2.897 355 T HA 0.580 4.930 4.350 0.000 0.000 0.294 355 T C -0.004 174.592 174.700 -0.173 0.000 1.004 355 T CA -0.395 61.540 62.100 -0.276 0.000 1.106 355 T CB 0.322 69.077 68.868 -0.189 0.000 0.949 355 T HN 0.904 nan 8.240 nan 0.000 0.520 356 S N 3.292 119.027 115.700 0.059 0.000 2.568 356 S HA 0.744 5.214 4.470 0.000 0.000 0.293 356 S C -1.171 173.596 174.600 0.278 0.000 1.089 356 S CA -0.939 57.381 58.200 0.200 0.000 0.945 356 S CB 1.562 64.836 63.200 0.123 0.000 1.077 356 S HN 0.673 nan 8.310 nan 0.000 0.485 357 F N 1.437 121.462 119.950 0.125 0.000 2.507 357 F HA 0.732 5.259 4.527 0.000 0.000 0.328 357 F C -0.322 175.575 175.800 0.162 0.000 1.136 357 F CA -0.102 57.852 58.000 -0.077 0.000 0.930 357 F CB 1.711 40.266 39.000 -0.741 0.000 1.166 357 F HN 0.749 nan 8.300 nan 0.000 0.436 358 S N 5.871 121.369 115.700 -0.336 0.000 2.634 358 S HA 0.705 5.175 4.470 0.000 0.000 0.296 358 S C -0.951 173.390 174.600 -0.431 0.000 1.104 358 S CA -0.844 57.242 58.200 -0.190 0.000 0.920 358 S CB 1.465 64.619 63.200 -0.078 0.000 1.111 358 S HN 0.704 nan 8.310 nan 0.000 0.493 359 M N 2.901 122.403 119.600 -0.163 0.000 2.101 359 M HA 0.269 4.749 4.480 0.000 0.000 0.340 359 M C 0.986 177.247 176.300 -0.064 0.000 1.057 359 M CA -0.557 54.666 55.300 -0.127 0.000 0.984 359 M CB 1.483 34.098 32.600 0.025 0.000 1.560 359 M HN 0.727 nan 8.290 nan 0.000 0.435 360 T N 1.676 116.183 114.554 -0.077 0.000 2.569 360 T HA -0.059 4.291 4.350 0.000 0.000 0.263 360 T C 0.494 175.179 174.700 -0.026 0.000 1.074 360 T CA 1.425 63.494 62.100 -0.053 0.000 1.176 360 T CB 0.137 68.966 68.868 -0.065 0.000 0.863 360 T HN 0.691 nan 8.240 nan 0.000 0.410 361 T N 1.969 116.513 114.554 -0.017 0.000 2.937 361 T HA 0.612 4.962 4.350 0.000 0.000 0.297 361 T C -0.651 174.060 174.700 0.019 0.000 0.991 361 T CA -0.628 61.472 62.100 0.000 0.000 0.990 361 T CB 1.395 70.259 68.868 -0.007 0.000 0.991 361 T HN 0.438 nan 8.240 nan 0.000 0.440 362 I N 0.445 121.036 120.570 0.035 0.000 2.410 362 I HA 0.718 4.888 4.170 0.000 0.000 0.286 362 I C -0.390 175.753 176.117 0.044 0.000 1.009 362 I CA -0.425 60.907 61.300 0.052 0.000 1.111 362 I CB 1.633 39.681 38.000 0.079 0.000 1.262 362 I HN 0.379 nan 8.210 nan 0.000 0.443 363 T N 4.194 118.772 114.554 0.040 0.000 2.910 363 T HA 0.506 4.856 4.350 0.000 0.000 0.279 363 T C 1.160 175.883 174.700 0.039 0.000 0.989 363 T CA -0.116 62.004 62.100 0.034 0.000 0.968 363 T CB 1.701 70.585 68.868 0.026 0.000 1.135 363 T HN 0.744 nan 8.240 nan 0.000 0.562 364 A N 0.501 123.340 122.820 0.032 0.000 2.261 364 A HA 0.110 4.430 4.320 0.000 0.000 0.208 364 A C 1.310 178.911 177.584 0.028 0.000 1.223 364 A CA 0.758 52.814 52.037 0.032 0.000 0.833 364 A CB -0.542 18.474 19.000 0.026 0.000 0.830 364 A HN 0.840 nan 8.150 nan 0.000 0.483 365 D N -2.381 118.037 120.400 0.030 0.000 2.017 365 D HA -0.002 4.638 4.640 0.000 0.000 0.336 365 D C 0.604 176.925 176.300 0.034 0.000 1.104 365 D CA 1.199 55.215 54.000 0.028 0.000 0.965 365 D CB -0.579 40.234 40.800 0.022 0.000 1.864 365 D HN 0.271 nan 8.370 nan 0.000 0.538 366 T N -0.836 113.739 114.554 0.035 0.000 2.942 366 T HA 0.747 5.097 4.350 0.000 0.000 0.289 366 T C -0.434 174.294 174.700 0.047 0.000 1.044 366 T CA -0.738 61.386 62.100 0.039 0.000 1.023 366 T CB 2.457 71.339 68.868 0.025 0.000 1.123 366 T HN 0.009 nan 8.240 nan 0.000 0.512 367 V N 0.837 120.786 119.914 0.057 0.000 2.891 367 V HA 0.489 4.609 4.120 0.000 0.000 0.304 367 V C -0.799 175.326 176.094 0.052 0.000 1.171 367 V CA -0.938 61.404 62.300 0.069 0.000 0.943 367 V CB 2.201 34.095 31.823 0.118 0.000 1.037 367 V HN 0.942 nan 8.190 nan 0.000 0.427 368 V N 5.282 125.202 119.914 0.010 0.000 2.398 368 V HA 0.566 4.686 4.120 0.000 0.000 0.286 368 V C -0.557 175.506 176.094 -0.051 0.000 1.026 368 V CA -0.478 61.779 62.300 -0.073 0.000 0.868 368 V CB 1.301 33.073 31.823 -0.084 0.000 0.982 368 V HN 0.880 nan 8.190 nan 0.000 0.443 369 Y N 2.333 122.557 120.300 -0.127 0.000 2.650 369 Y HA 0.903 5.453 4.550 0.000 0.000 0.331 369 Y C -0.169 175.553 175.900 -0.298 0.000 1.082 369 Y CA -1.762 56.145 58.100 -0.322 0.000 1.171 369 Y CB 1.791 40.025 38.460 -0.377 0.000 1.326 369 Y HN 0.373 nan 8.280 nan 0.000 0.513 370 S N 0.653 116.286 115.700 -0.112 0.000 2.649 370 S HA 0.514 4.984 4.470 0.000 0.000 0.274 370 S C -1.757 172.826 174.600 -0.029 0.000 1.176 370 S CA -0.850 57.332 58.200 -0.030 0.000 0.988 370 S CB 1.306 64.464 63.200 -0.070 0.000 1.071 370 S HN 0.635 nan 8.310 nan 0.000 0.478 371 V N 2.622 122.633 119.914 0.162 0.000 2.370 371 V HA 0.616 4.736 4.120 0.000 0.000 0.283 371 V C -0.036 176.294 176.094 0.393 0.000 1.023 371 V CA -0.633 61.826 62.300 0.264 0.000 0.857 371 V CB 1.328 33.348 31.823 0.329 0.000 0.985 371 V HN 0.813 nan 8.190 nan 0.000 0.443 372 S N 2.954 118.822 115.700 0.281 0.000 2.472 372 S HA 0.578 5.048 4.470 0.000 0.000 0.303 372 S C 0.024 174.606 174.600 -0.030 0.000 1.099 372 S CA -0.598 57.700 58.200 0.163 0.000 1.077 372 S CB 1.647 64.885 63.200 0.063 0.000 1.031 372 S HN 0.707 nan 8.310 nan 0.000 0.487 373 S N 1.832 117.340 115.700 -0.321 0.000 2.585 373 S HA 0.255 4.725 4.470 0.000 0.000 0.277 373 S C 1.188 175.619 174.600 -0.283 0.000 1.241 373 S CA -0.769 57.092 58.200 -0.566 0.000 1.041 373 S CB 1.238 63.811 63.200 -1.044 0.000 0.987 373 S HN 0.838 nan 8.310 nan 0.000 0.512 374 S N 2.242 117.804 115.700 -0.231 0.000 2.701 374 S HA 0.141 4.611 4.470 0.000 0.000 0.220 374 S C 0.289 174.808 174.600 -0.135 0.000 0.954 374 S CA -0.297 57.819 58.200 -0.140 0.000 0.936 374 S CB -0.588 62.546 63.200 -0.110 0.000 0.777 374 S HN 0.597 nan 8.310 nan 0.000 0.518 375 L N 3.252 124.361 121.223 -0.191 0.000 2.380 375 L HA 0.286 4.626 4.340 0.000 0.000 0.273 375 L C -0.045 176.767 176.870 -0.096 0.000 1.138 375 L CA -0.302 54.451 54.840 -0.145 0.000 0.832 375 L CB 0.733 42.679 42.059 -0.190 0.000 1.124 375 L HN 0.257 nan 8.230 nan 0.000 0.454 376 T N 2.537 117.056 114.554 -0.060 0.000 2.738 376 T HA 0.197 4.547 4.350 0.000 0.000 0.277 376 T C 1.167 175.849 174.700 -0.030 0.000 0.981 376 T CA 0.178 62.256 62.100 -0.037 0.000 1.211 376 T CB -0.150 68.704 68.868 -0.023 0.000 0.932 376 T HN 1.115 nan 8.240 nan 0.000 0.522 377 G N 3.180 111.964 108.800 -0.026 0.000 2.258 377 G HA2 -0.292 3.668 3.960 0.000 0.000 0.274 377 G HA3 -0.292 3.668 3.960 0.000 0.000 0.274 377 G C 0.458 175.354 174.900 -0.006 0.000 1.021 377 G CA 0.322 45.414 45.100 -0.013 0.000 0.798 377 G HN 1.350 nan 8.290 nan 0.000 0.507 378 S N -0.666 115.017 115.700 -0.028 0.000 2.641 378 S HA 0.690 5.160 4.470 0.000 0.000 0.251 378 S C 1.101 175.733 174.600 0.053 0.000 1.332 378 S CA 0.559 58.755 58.200 -0.007 0.000 0.968 378 S CB 1.036 64.160 63.200 -0.127 0.000 0.987 378 S HN 1.774 nan 8.310 nan 0.000 0.587 379 S N -0.878 114.908 115.700 0.144 0.000 2.718 379 S HA 0.783 5.253 4.470 0.000 0.000 0.292 379 S C -0.423 174.314 174.600 0.229 0.000 1.125 379 S CA -0.797 57.494 58.200 0.151 0.000 1.013 379 S CB 0.571 63.859 63.200 0.146 0.000 1.192 379 S HN 0.796 nan 8.310 nan 0.000 0.535 380 V N 0.316 120.340 119.914 0.183 0.000 2.962 380 V HA 0.483 4.603 4.120 0.000 0.000 0.313 380 V C -0.988 175.183 176.094 0.128 0.000 1.099 380 V CA -0.826 61.597 62.300 0.205 0.000 0.971 380 V CB 1.889 33.779 31.823 0.111 0.000 1.028 380 V HN 0.821 nan 8.190 nan 0.000 0.430 381 I N 3.517 124.160 120.570 0.121 0.000 2.371 381 I HA 0.340 4.510 4.170 0.000 0.000 0.282 381 I C -0.529 175.585 176.117 -0.004 0.000 1.031 381 I CA -0.580 60.737 61.300 0.030 0.000 1.180 381 I CB 1.534 39.530 38.000 -0.007 0.000 1.336 381 I HN 0.226 nan 8.210 nan 0.000 0.467 382 V N 6.756 126.628 119.914 -0.069 0.000 2.461 382 V HA 0.445 4.565 4.120 0.000 0.000 0.275 382 V C 0.130 176.057 176.094 -0.279 0.000 1.047 382 V CA -0.224 61.985 62.300 -0.151 0.000 0.955 382 V CB 1.311 33.072 31.823 -0.103 0.000 0.988 382 V HN 0.667 nan 8.190 nan 0.000 0.471 383 R N 2.824 122.989 120.500 -0.559 0.000 2.680 383 R HA 0.751 5.091 4.340 0.000 0.000 0.269 383 R C -0.573 175.272 176.300 -0.759 0.000 1.026 383 R CA -0.012 55.651 56.100 -0.730 0.000 0.889 383 R CB 2.271 31.913 30.300 -1.097 0.000 1.241 383 R HN 0.869 nan 8.270 nan 0.000 0.463 384 G N 0.915 109.473 108.800 -0.404 0.000 2.620 384 G HA2 0.593 4.553 3.960 0.000 0.000 0.301 384 G HA3 0.593 4.553 3.960 0.000 0.000 0.301 384 G C -1.503 173.363 174.900 -0.056 0.000 1.347 384 G CA -0.210 44.771 45.100 -0.199 0.000 0.971 384 G HN 0.813 nan 8.290 nan 0.000 0.488 385 V N -1.058 118.884 119.914 0.046 0.000 3.114 385 V HA 0.894 5.014 4.120 0.000 0.000 0.308 385 V C -0.157 175.984 176.094 0.078 0.000 1.168 385 V CA -0.834 61.520 62.300 0.091 0.000 1.015 385 V CB 1.769 33.697 31.823 0.175 0.000 1.050 385 V HN 1.022 nan 8.190 nan 0.000 0.433 386 T N 1.194 115.788 114.554 0.067 0.000 2.723 386 T HA 0.387 4.737 4.350 0.000 0.000 0.297 386 T C 0.783 175.520 174.700 0.062 0.000 0.925 386 T CA -0.433 61.700 62.100 0.055 0.000 1.030 386 T CB 0.888 69.781 68.868 0.043 0.000 0.905 386 T HN 0.854 nan 8.240 nan 0.000 0.502 387 K N 3.044 123.479 120.400 0.059 0.000 1.976 387 K HA -0.209 4.111 4.320 0.000 0.000 0.233 387 K C 2.474 179.097 176.600 0.038 0.000 1.032 387 K CA 1.871 58.190 56.287 0.054 0.000 1.032 387 K CB -1.005 31.519 32.500 0.041 0.000 0.733 387 K HN 0.786 nan 8.250 nan 0.000 0.448 388 G N 0.603 109.410 108.800 0.012 0.000 2.601 388 G HA2 -0.179 3.781 3.960 0.000 0.000 0.214 388 G HA3 -0.179 3.781 3.960 0.000 0.000 0.214 388 G C -0.023 174.876 174.900 -0.001 0.000 1.132 388 G CA 1.030 46.118 45.100 -0.020 0.000 0.761 388 G HN 0.435 nan 8.290 nan 0.000 0.550 389 S N -2.241 113.483 115.700 0.039 0.000 2.537 389 S HA 0.677 5.147 4.470 0.000 0.000 0.271 389 S C -0.008 174.643 174.600 0.085 0.000 1.148 389 S CA 0.039 58.276 58.200 0.062 0.000 0.868 389 S CB 1.785 65.010 63.200 0.043 0.000 1.115 389 S HN 1.741 nan 8.310 nan 0.000 0.461 390 G N 0.134 108.998 108.800 0.106 0.000 2.877 390 G HA2 0.160 4.120 3.960 0.000 0.000 0.279 390 G HA3 0.160 4.120 3.960 0.000 0.000 0.279 390 G C -0.898 174.070 174.900 0.114 0.000 1.431 390 G CA -0.370 44.794 45.100 0.107 0.000 0.883 390 G HN 1.850 nan 8.290 nan 0.000 0.547 391 V N -0.227 119.755 119.914 0.113 0.000 2.817 391 V HA 0.603 4.723 4.120 0.000 0.000 0.303 391 V C 0.467 176.641 176.094 0.133 0.000 1.151 391 V CA -0.216 62.161 62.300 0.128 0.000 0.929 391 V CB 1.857 33.750 31.823 0.117 0.000 1.030 391 V HN 1.901 nan 8.190 nan 0.000 0.427 392 S N 4.899 120.708 115.700 0.181 0.000 2.465 392 S HA 0.545 5.015 4.470 0.000 0.000 0.280 392 S C -0.288 174.424 174.600 0.185 0.000 1.232 392 S CA -0.357 57.956 58.200 0.189 0.000 1.066 392 S CB -0.176 63.187 63.200 0.272 0.000 0.929 392 S HN 0.564 nan 8.310 nan 0.000 0.494 393 I N 3.727 124.370 120.570 0.121 0.000 2.291 393 I HA 0.183 4.353 4.170 0.000 0.000 0.290 393 I C -0.014 176.156 176.117 0.089 0.000 1.050 393 I CA -0.475 60.884 61.300 0.098 0.000 1.245 393 I CB 0.448 38.483 38.000 0.058 0.000 1.405 393 I HN 0.514 nan 8.210 nan 0.000 0.478 394 T N 7.728 122.349 114.554 0.113 0.000 2.811 394 T HA 0.232 4.582 4.350 0.000 0.000 0.309 394 T C -2.253 172.469 174.700 0.037 0.000 1.005 394 T CA -1.356 60.789 62.100 0.076 0.000 0.955 394 T CB 0.293 69.223 68.868 0.104 0.000 0.970 394 T HN 0.406 nan 8.240 nan 0.000 0.496 395 P HA 0.109 nan 4.420 nan 0.000 0.261 395 P C -0.556 176.738 177.300 -0.010 0.000 1.183 395 P CA 0.066 63.167 63.100 0.001 0.000 0.761 395 P CB 0.594 32.290 31.700 -0.006 0.000 0.785 396 V N 2.853 122.765 119.914 -0.004 0.000 3.156 396 V HA 0.681 4.801 4.120 0.000 0.000 0.311 396 V C 0.153 176.249 176.094 0.003 0.000 1.208 396 V CA -0.633 61.665 62.300 -0.003 0.000 1.063 396 V CB 2.175 34.008 31.823 0.016 0.000 1.098 396 V HN 0.472 nan 8.190 nan 0.000 0.452 397 T N 0.887 115.451 114.554 0.015 0.000 3.170 397 T HA 0.477 4.827 4.350 0.000 0.000 0.315 397 T C -0.969 173.799 174.700 0.114 0.000 0.967 397 T CA -0.204 61.914 62.100 0.032 0.000 1.024 397 T CB 1.315 70.142 68.868 -0.069 0.000 1.018 397 T HN 0.466 nan 8.240 nan 0.000 0.449 398 V N 2.622 122.635 119.914 0.165 0.000 2.439 398 V HA 0.504 4.624 4.120 0.000 0.000 0.282 398 V C 1.417 177.695 176.094 0.308 0.000 1.039 398 V CA -0.576 61.850 62.300 0.211 0.000 0.913 398 V CB 1.648 33.557 31.823 0.145 0.000 0.983 398 V HN 1.008 nan 8.190 nan 0.000 0.460 399 G N 5.103 114.105 108.800 0.338 0.000 3.180 399 G HA2 0.260 4.220 3.960 0.000 0.000 0.246 399 G HA3 0.260 4.220 3.960 0.000 0.000 0.246 399 G C -0.151 174.756 174.900 0.012 0.000 0.939 399 G CA 0.290 45.484 45.100 0.157 0.000 1.920 399 G HN 0.599 nan 8.290 nan 0.000 0.612 400 I N -0.818 119.789 120.570 0.061 0.000 2.769 400 I HA 0.334 4.504 4.170 0.000 0.000 0.298 400 I C -1.209 174.934 176.117 0.043 0.000 1.128 400 I CA -1.157 60.169 61.300 0.042 0.000 1.031 400 I CB 2.380 40.431 38.000 0.086 0.000 1.235 400 I HN -0.058 nan 8.210 nan 0.000 0.423 401 D N 3.880 124.294 120.400 0.022 0.000 2.362 401 D HA 0.365 5.005 4.640 0.000 0.000 0.242 401 D C -0.655 175.678 176.300 0.056 0.000 1.132 401 D CA 0.439 54.454 54.000 0.025 0.000 0.907 401 D CB 1.213 42.017 40.800 0.006 0.000 1.195 401 D HN 0.397 nan 8.370 nan 0.000 0.429 402 T N 0.290 114.878 114.554 0.056 0.000 2.893 402 T HA 0.277 4.627 4.350 0.000 0.000 0.291 402 T C -0.620 174.113 174.700 0.054 0.000 1.028 402 T CA -0.770 61.375 62.100 0.075 0.000 0.995 402 T CB 1.569 70.484 68.868 0.078 0.000 1.051 402 T HN 0.359 nan 8.240 nan 0.000 0.470 403 E N 2.010 122.248 120.200 0.063 0.000 2.194 403 E HA 0.548 4.898 4.350 0.000 0.000 0.284 403 E C -0.194 176.429 176.600 0.038 0.000 1.035 403 E CA -0.826 55.596 56.400 0.037 0.000 0.836 403 E CB 0.740 30.457 29.700 0.028 0.000 1.070 403 E HN 0.720 nan 8.360 nan 0.000 0.401 404 A N 3.907 126.739 122.820 0.019 0.000 2.492 404 A HA 0.376 4.697 4.320 0.000 0.000 0.254 404 A C -0.348 177.243 177.584 0.011 0.000 1.091 404 A CA -0.223 51.824 52.037 0.017 0.000 0.768 404 A CB 0.077 19.081 19.000 0.007 0.000 1.028 404 A HN 0.574 nan 8.150 nan 0.000 0.498 405 V N 1.527 121.456 119.914 0.025 0.000 2.697 405 V HA 0.453 4.573 4.120 0.000 0.000 0.300 405 V C -0.823 175.294 176.094 0.038 0.000 1.115 405 V CA -1.414 60.905 62.300 0.031 0.000 0.912 405 V CB 1.402 33.263 31.823 0.065 0.000 1.024 405 V HN 0.937 nan 8.190 nan 0.000 0.431 406 N N 2.777 121.499 118.700 0.038 0.000 2.515 406 N HA 0.539 5.279 4.740 0.000 0.000 0.279 406 N C -0.446 175.081 175.510 0.028 0.000 1.164 406 N CA -0.694 52.373 53.050 0.029 0.000 0.982 406 N CB 1.513 40.014 38.487 0.025 0.000 1.170 406 N HN 0.866 nan 8.380 nan 0.000 0.474 407 R N 0.415 120.913 120.500 -0.004 0.000 2.598 407 R HA 0.493 4.833 4.340 0.000 0.000 0.279 407 R C -0.608 175.666 176.300 -0.042 0.000 0.984 407 R CA -0.742 55.333 56.100 -0.042 0.000 0.999 407 R CB 0.772 31.045 30.300 -0.044 0.000 1.114 407 R HN 0.585 nan 8.270 nan 0.000 0.493 408 L N 2.263 123.448 121.223 -0.064 0.000 2.265 408 L HA 0.273 4.613 4.340 0.000 0.000 0.288 408 L C 0.288 177.081 176.870 -0.129 0.000 1.058 408 L CA -0.408 54.395 54.840 -0.061 0.000 0.809 408 L CB 1.723 43.778 42.059 -0.006 0.000 1.179 408 L HN 0.593 nan 8.230 nan 0.000 0.429 409 S N 5.291 120.924 115.700 -0.111 0.000 3.919 409 S HA 0.335 4.805 4.470 0.000 0.000 0.245 409 S C 0.086 174.576 174.600 -0.184 0.000 1.344 409 S CA -0.579 57.563 58.200 -0.097 0.000 0.896 409 S CB -0.791 62.406 63.200 -0.006 0.000 1.557 409 S HN 0.395 nan 8.310 nan 0.000 0.468 410 I N 3.586 123.922 120.570 -0.390 0.000 2.291 410 I HA 0.202 4.372 4.170 0.000 0.000 0.292 410 I C 0.776 176.690 176.117 -0.338 0.000 1.064 410 I CA -0.376 60.599 61.300 -0.541 0.000 1.269 410 I CB 0.806 38.203 38.000 -1.005 0.000 1.418 410 I HN 0.501 nan 8.210 nan 0.000 0.485 411 E N 6.824 126.890 120.200 -0.224 0.000 2.341 411 E HA -0.024 4.326 4.350 0.000 0.000 0.256 411 E C 0.101 176.783 176.600 0.138 0.000 1.125 411 E CA -0.651 55.629 56.400 -0.201 0.000 0.939 411 E CB 0.544 29.912 29.700 -0.553 0.000 0.991 411 E HN 0.419 nan 8.360 nan 0.000 0.458 412 M N 8.006 127.867 119.600 0.436 0.000 2.240 412 M HA 0.035 4.515 4.480 0.000 0.000 0.346 412 M C -2.279 174.326 176.300 0.508 0.000 1.236 412 M CA -0.811 54.874 55.300 0.642 0.000 0.986 412 M CB 0.498 33.410 32.600 0.520 0.000 1.786 412 M HN 0.283 nan 8.290 nan 0.000 0.457 413 P HA 0.267 nan 4.420 nan 0.000 0.307 413 P C -1.121 176.412 177.300 0.389 0.000 1.306 413 P CA -0.477 62.831 63.100 0.347 0.000 0.742 413 P CB 0.069 31.921 31.700 0.253 0.000 1.349 414 A N -0.521 122.479 122.820 0.301 0.000 2.520 414 A HA 0.215 4.535 4.320 0.000 0.000 0.235 414 A C 0.993 178.794 177.584 0.361 0.000 1.065 414 A CA 0.418 52.661 52.037 0.343 0.000 0.764 414 A CB -0.928 18.229 19.000 0.260 0.000 1.002 414 A HN 0.539 nan 8.150 nan 0.000 0.502 415 L N 0.439 121.822 121.223 0.266 0.000 3.066 415 L HA 0.096 4.436 4.340 0.000 0.000 0.272 415 L C 0.452 177.213 176.870 -0.182 0.000 1.101 415 L CA 0.104 54.932 54.840 -0.019 0.000 1.022 415 L CB -0.022 41.926 42.059 -0.186 0.000 1.600 415 L HN 0.607 nan 8.230 nan 0.000 0.559 416 T N 0.854 115.448 114.554 0.067 0.000 2.743 416 T HA 0.011 4.361 4.350 0.000 0.000 0.290 416 T C 1.372 176.120 174.700 0.080 0.000 0.908 416 T CA 0.665 62.809 62.100 0.074 0.000 1.092 416 T CB 1.282 70.225 68.868 0.125 0.000 0.882 416 T HN 0.257 nan 8.240 nan 0.000 0.531 417 T N 3.276 117.877 114.554 0.078 0.000 2.620 417 T HA -0.277 4.073 4.350 0.000 0.000 0.267 417 T C 1.519 176.280 174.700 0.102 0.000 1.044 417 T CA 2.060 64.291 62.100 0.218 0.000 1.161 417 T CB -0.236 68.757 68.868 0.208 0.000 0.862 417 T HN 0.692 nan 8.240 nan 0.000 0.438 418 E N 0.501 120.702 120.200 0.001 0.000 2.358 418 E HA 0.052 4.402 4.350 0.000 0.000 0.195 418 E C 2.366 178.946 176.600 -0.033 0.000 1.010 418 E CA 0.524 56.892 56.400 -0.053 0.000 0.856 418 E CB -0.146 29.506 29.700 -0.081 0.000 0.795 418 E HN 0.452 nan 8.360 nan 0.000 0.504 419 E N 0.568 120.780 120.200 0.019 0.000 2.106 419 E HA -0.103 4.247 4.350 0.000 0.000 0.192 419 E C 1.917 178.521 176.600 0.007 0.000 0.984 419 E CA 0.532 56.949 56.400 0.029 0.000 0.806 419 E CB -0.029 29.720 29.700 0.083 0.000 0.750 419 E HN 0.148 nan 8.360 nan 0.000 0.458 420 V N 1.063 120.982 119.914 0.009 0.000 2.232 420 V HA -0.309 3.811 4.120 0.000 0.000 0.237 420 V C 2.674 178.638 176.094 -0.217 0.000 1.035 420 V CA 2.645 64.911 62.300 -0.058 0.000 0.988 420 V CB -1.560 30.229 31.823 -0.056 0.000 0.636 420 V HN 0.479 nan 8.190 nan 0.000 0.456 421 T N -1.088 113.193 114.554 -0.456 0.000 2.731 421 T HA -0.429 3.921 4.350 0.000 0.000 0.259 421 T C 1.612 176.136 174.700 -0.293 0.000 1.054 421 T CA 3.075 64.694 62.100 -0.803 0.000 1.158 421 T CB -1.330 67.257 68.868 -0.469 0.000 0.847 421 T HN 0.505 nan 8.240 nan 0.000 0.470 422 T N 1.858 116.334 114.554 -0.130 0.000 2.698 422 T HA 0.017 4.367 4.350 0.000 0.000 0.260 422 T C 2.016 176.718 174.700 0.003 0.000 1.044 422 T CA 1.529 63.611 62.100 -0.031 0.000 1.149 422 T CB -0.522 68.331 68.868 -0.025 0.000 0.864 422 T HN 0.525 nan 8.240 nan 0.000 0.419 423 N N 0.470 119.166 118.700 -0.007 0.000 2.409 423 N HA 0.052 4.792 4.740 0.000 0.000 0.179 423 N C -0.118 175.419 175.510 0.045 0.000 1.032 423 N CA 0.260 53.322 53.050 0.020 0.000 0.898 423 N CB 0.180 38.677 38.487 0.016 0.000 0.971 423 N HN 0.176 nan 8.380 nan 0.000 0.441 424 V N 2.918 122.859 119.914 0.045 0.000 2.350 424 V HA 0.215 4.335 4.120 0.000 0.000 0.285 424 V C -1.417 174.820 176.094 0.237 0.000 1.014 424 V CA -1.310 61.055 62.300 0.109 0.000 0.831 424 V CB 2.249 34.130 31.823 0.096 0.000 1.000 424 V HN 0.044 nan 8.190 nan 0.000 0.433 425 P HA -0.095 nan 4.420 nan 0.000 0.214 425 P C 0.443 177.855 177.300 0.187 0.000 1.162 425 P CA 0.893 64.128 63.100 0.225 0.000 0.874 425 P CB 0.347 32.111 31.700 0.107 0.000 0.784 426 K N 1.009 121.485 120.400 0.126 0.000 2.199 426 K HA 0.069 4.389 4.320 0.000 0.000 0.226 426 K C 0.124 176.796 176.600 0.121 0.000 1.237 426 K CA 0.187 56.510 56.287 0.060 0.000 1.170 426 K CB -1.182 31.352 32.500 0.056 0.000 1.418 426 K HN 0.430 nan 8.250 nan 0.000 0.255 427 Y N -1.917 118.387 120.300 0.007 0.000 2.698 427 Y HA 0.617 5.167 4.550 0.000 0.000 0.332 427 Y C -0.804 175.092 175.900 -0.007 0.000 1.119 427 Y CA -1.388 56.710 58.100 -0.004 0.000 1.109 427 Y CB 1.497 39.950 38.460 -0.011 0.000 1.308 427 Y HN 0.083 nan 8.280 nan 0.000 0.499 428 E N 1.540 121.807 120.200 0.112 0.000 2.311 428 E HA 0.168 4.518 4.350 0.000 0.000 0.281 428 E C -1.745 174.810 176.600 -0.074 0.000 0.905 428 E CA -1.115 55.266 56.400 -0.031 0.000 0.778 428 E CB 2.493 32.340 29.700 0.244 0.000 1.240 428 E HN 0.622 nan 8.360 nan 0.000 0.410 429 Q N 3.179 122.826 119.800 -0.255 0.000 2.301 429 Q HA 0.579 4.919 4.340 0.000 0.000 0.267 429 Q C -1.548 173.983 176.000 -0.782 0.000 1.035 429 Q CA -0.350 55.159 55.803 -0.489 0.000 0.856 429 Q CB 1.370 30.204 28.738 0.161 0.000 1.337 429 Q HN 0.459 nan 8.270 nan 0.000 0.450 430 F N 0.133 119.277 119.950 -1.344 0.000 2.654 430 F HA 0.441 4.968 4.527 0.000 0.000 0.308 430 F C -0.631 174.799 175.800 -0.616 0.000 1.108 430 F CA -0.832 56.680 58.000 -0.814 0.000 0.957 430 F CB 1.672 40.253 39.000 -0.698 0.000 1.309 430 F HN 0.416 nan 8.300 nan 0.000 0.446 431 L N 1.755 123.023 121.223 0.075 0.000 2.292 431 L HA 0.243 4.583 4.340 0.000 0.000 0.284 431 L C 0.546 177.476 176.870 0.099 0.000 1.065 431 L CA -0.604 54.318 54.840 0.136 0.000 0.806 431 L CB 1.206 43.363 42.059 0.163 0.000 1.175 431 L HN 0.852 nan 8.230 nan 0.000 0.431 432 C N 1.080 120.362 119.300 -0.030 0.000 2.411 432 C HA -0.136 4.324 4.460 0.000 0.000 0.279 432 C C 2.511 177.442 174.990 -0.098 0.000 1.288 432 C CA 0.500 59.334 59.018 -0.306 0.000 1.764 432 C CB -0.835 25.962 27.740 -1.573 0.000 1.974 432 C HN 0.886 nan 8.230 nan 0.000 0.498 433 K N 1.003 121.417 120.400 0.023 0.000 2.044 433 K HA -0.189 4.131 4.320 0.000 0.000 0.210 433 K C 1.324 178.012 176.600 0.146 0.000 1.049 433 K CA 1.602 57.977 56.287 0.147 0.000 0.927 433 K CB -0.218 32.363 32.500 0.134 0.000 0.713 433 K HN 0.632 nan 8.250 nan 0.000 0.443 434 E N 0.180 120.463 120.200 0.139 0.000 2.423 434 E HA 0.117 4.468 4.350 0.000 0.000 0.198 434 E C -0.828 175.895 176.600 0.205 0.000 1.038 434 E CA -0.227 56.266 56.400 0.154 0.000 1.011 434 E CB 0.848 30.628 29.700 0.133 0.000 1.118 434 E HN -0.031 nan 8.360 nan 0.000 0.451 435 S N -1.091 114.726 115.700 0.195 0.000 2.482 435 S HA 0.210 4.680 4.470 0.000 0.000 0.295 435 S C 0.632 175.331 174.600 0.163 0.000 1.038 435 S CA -0.344 57.967 58.200 0.184 0.000 0.968 435 S CB 0.672 64.007 63.200 0.224 0.000 1.182 435 S HN 0.289 nan 8.310 nan 0.000 0.441 436 G N 2.426 111.313 108.800 0.145 0.000 2.621 436 G HA2 0.346 4.306 3.960 0.000 0.000 0.215 436 G HA3 0.346 4.306 3.960 0.000 0.000 0.215 436 G C 1.013 176.024 174.900 0.185 0.000 1.127 436 G CA 0.855 46.069 45.100 0.189 0.000 0.747 436 G HN 1.603 nan 8.290 nan 0.000 0.561 437 G N -1.917 106.932 108.800 0.081 0.000 2.291 437 G HA2 0.542 4.502 3.960 0.000 0.000 0.249 437 G HA3 0.542 4.502 3.960 0.000 0.000 0.249 437 G C -0.816 173.768 174.900 -0.525 0.000 1.340 437 G CA -0.140 44.903 45.100 -0.096 0.000 1.017 437 G HN 1.242 nan 8.290 nan 0.000 0.470 438 A N -1.188 121.158 122.820 -0.789 0.000 2.384 438 A HA 0.877 5.197 4.320 0.000 0.000 0.312 438 A C -1.464 175.986 177.584 -0.224 0.000 1.113 438 A CA -0.374 50.980 52.037 -1.139 0.000 0.779 438 A CB 1.941 19.625 19.000 -2.192 0.000 1.307 438 A HN 2.180 nan 8.150 nan 0.000 0.436 439 Y N 1.943 122.087 120.300 -0.261 0.000 2.301 439 Y HA 0.541 5.091 4.550 0.000 0.000 0.325 439 Y C -0.909 174.956 175.900 -0.058 0.000 1.103 439 Y CA -1.338 56.704 58.100 -0.097 0.000 1.182 439 Y CB 0.888 39.327 38.460 -0.035 0.000 1.139 439 Y HN 0.815 nan 8.280 nan 0.000 0.443 440 I N 3.499 123.849 120.570 -0.366 0.000 2.822 440 I HA 0.942 5.112 4.170 0.000 0.000 0.312 440 I C -1.278 174.578 176.117 -0.435 0.000 1.011 440 I CA -1.344 59.723 61.300 -0.389 0.000 1.105 440 I CB 2.086 39.929 38.000 -0.261 0.000 1.291 440 I HN 0.275 nan 8.210 nan 0.000 0.474 441 V N 3.236 123.039 119.914 -0.186 0.000 2.655 441 V HA 0.384 4.504 4.120 0.000 0.000 0.301 441 V C -0.172 175.898 176.094 -0.039 0.000 1.082 441 V CA -0.566 61.695 62.300 -0.065 0.000 0.899 441 V CB 1.197 32.914 31.823 -0.177 0.000 1.014 441 V HN 0.772 nan 8.190 nan 0.000 0.429 442 H N 3.671 122.839 119.070 0.163 0.000 2.277 442 H HA 0.659 5.215 4.556 0.000 0.000 0.301 442 H C -0.718 174.602 175.328 -0.014 0.000 1.655 442 H CA 0.280 56.402 56.048 0.123 0.000 1.483 442 H CB 1.196 31.256 29.762 0.497 0.000 1.741 442 H HN 0.786 nan 8.280 nan 0.000 0.712 443 Y N -2.302 117.778 120.300 -0.367 0.000 2.705 443 Y HA 0.049 4.599 4.550 0.000 0.000 0.367 443 Y C -1.296 174.224 175.900 -0.633 0.000 1.211 443 Y CA -1.481 56.237 58.100 -0.636 0.000 1.375 443 Y CB 0.514 38.753 38.460 -0.368 0.000 1.404 443 Y HN 0.430 nan 8.280 nan 0.000 0.514 444 K N 5.499 125.503 120.400 -0.659 0.000 2.405 444 K HA -0.035 4.285 4.320 0.000 0.000 0.276 444 K C -0.612 175.642 176.600 -0.578 0.000 1.099 444 K CA 0.777 56.904 56.287 -0.266 0.000 1.120 444 K CB 0.966 33.564 32.500 0.163 0.000 0.877 444 K HN 1.192 nan 8.250 nan 0.000 0.472 445 M N 3.904 123.142 119.600 -0.604 0.000 2.740 445 M HA -0.000 4.480 4.480 0.000 0.000 0.253 445 M C 0.580 176.780 176.300 -0.166 0.000 1.341 445 M CA 0.518 55.457 55.300 -0.601 0.000 1.176 445 M CB 0.312 32.526 32.600 -0.643 0.000 1.310 445 M HN 0.719 nan 8.290 nan 0.000 0.531 446 N N 1.095 119.758 118.700 -0.063 0.000 2.381 446 N HA -0.093 4.647 4.740 0.000 0.000 0.182 446 N C -0.006 175.509 175.510 0.009 0.000 1.025 446 N CA 0.472 53.532 53.050 0.017 0.000 0.888 446 N CB -0.022 38.516 38.487 0.085 0.000 0.965 446 N HN 0.219 nan 8.380 nan 0.000 0.438 447 N N -0.630 118.060 118.700 -0.017 0.000 2.455 447 N HA 0.137 4.877 4.740 0.000 0.000 0.285 447 N C -2.446 173.008 175.510 -0.093 0.000 1.080 447 N CA -2.010 51.022 53.050 -0.029 0.000 0.932 447 N CB 1.698 40.185 38.487 -0.001 0.000 1.610 447 N HN -0.266 nan 8.380 nan 0.000 0.493 448 P HA -0.076 nan 4.420 nan 0.000 0.226 448 P C 0.408 177.579 177.300 -0.214 0.000 1.146 448 P CA 0.621 63.657 63.100 -0.108 0.000 0.773 448 P CB 0.730 32.403 31.700 -0.046 0.000 0.772 449 V N -1.164 118.618 119.914 -0.220 0.000 3.229 449 V HA 0.416 4.536 4.120 0.000 0.000 0.310 449 V C -0.360 175.532 176.094 -0.338 0.000 1.206 449 V CA -0.986 61.160 62.300 -0.257 0.000 1.051 449 V CB 1.740 33.509 31.823 -0.090 0.000 1.183 449 V HN -0.238 nan 8.190 nan 0.000 0.466 450 F N 1.093 121.053 119.950 0.017 0.000 2.893 450 F HA 0.376 4.903 4.527 0.000 0.000 0.340 450 F C 0.781 176.575 175.800 -0.010 0.000 1.300 450 F CA -0.297 57.715 58.000 0.019 0.000 1.227 450 F CB 0.526 39.517 39.000 -0.016 0.000 1.044 450 F HN 0.544 nan 8.300 nan 0.000 0.512 451 E N 2.428 122.706 120.200 0.130 0.000 2.757 451 E HA -0.066 4.284 4.350 0.000 0.000 0.238 451 E C 0.460 177.082 176.600 0.036 0.000 1.057 451 E CA -0.512 55.926 56.400 0.063 0.000 0.952 451 E CB 0.423 30.146 29.700 0.038 0.000 0.934 451 E HN 0.143 nan 8.360 nan 0.000 0.518 452 M N 4.126 123.726 119.600 -0.000 0.000 2.394 452 M HA -0.077 4.403 4.480 0.000 0.000 0.394 452 M C 0.540 176.789 176.300 -0.086 0.000 1.611 452 M CA 1.066 56.330 55.300 -0.061 0.000 0.941 452 M CB -0.540 32.027 32.600 -0.055 0.000 2.094 452 M HN 0.520 nan 8.290 nan 0.000 0.485 453 T N 1.236 115.672 114.554 -0.197 0.000 3.783 453 T HA 0.459 4.809 4.350 0.000 0.000 0.262 453 T C 1.030 175.658 174.700 -0.120 0.000 1.381 453 T CA -0.386 61.614 62.100 -0.166 0.000 1.155 453 T CB -0.444 68.296 68.868 -0.214 0.000 1.256 453 T HN 0.749 nan 8.240 nan 0.000 0.807 454 G N 1.222 110.005 108.800 -0.028 0.000 2.378 454 G HA2 -0.025 3.935 3.960 0.000 0.000 0.334 454 G HA3 -0.025 3.935 3.960 0.000 0.000 0.334 454 G C 0.768 175.738 174.900 0.117 0.000 1.339 454 G CA -0.005 45.128 45.100 0.055 0.000 1.158 454 G HN 0.639 nan 8.290 nan 0.000 0.636 455 E N 0.189 120.448 120.200 0.099 0.000 2.273 455 E HA -0.230 4.120 4.350 0.000 0.000 0.198 455 E C 2.270 178.941 176.600 0.119 0.000 1.002 455 E CA 1.579 58.048 56.400 0.114 0.000 0.828 455 E CB -0.241 29.471 29.700 0.020 0.000 0.747 455 E HN 0.728 nan 8.360 nan 0.000 0.491 456 E N 0.951 121.200 120.200 0.081 0.000 2.271 456 E HA -0.261 4.089 4.350 0.000 0.000 0.209 456 E C 0.311 176.968 176.600 0.096 0.000 1.046 456 E CA 1.420 57.861 56.400 0.069 0.000 0.840 456 E CB -0.592 29.138 29.700 0.050 0.000 0.738 456 E HN 0.359 nan 8.360 nan 0.000 0.470 457 N N 0.194 118.983 118.700 0.148 0.000 2.752 457 N HA 0.130 4.870 4.740 0.000 0.000 0.260 457 N C -1.553 174.102 175.510 0.242 0.000 1.562 457 N CA -0.573 52.576 53.050 0.164 0.000 0.788 457 N CB 0.207 38.774 38.487 0.134 0.000 1.192 457 N HN 0.045 nan 8.380 nan 0.000 0.503 458 F N 1.406 121.384 119.950 0.046 0.000 2.450 458 F HA 0.861 5.388 4.527 0.000 0.000 0.332 458 F C 0.116 175.877 175.800 -0.065 0.000 1.093 458 F CA 0.053 58.057 58.000 0.007 0.000 1.003 458 F CB 1.723 40.714 39.000 -0.017 0.000 1.151 458 F HN 0.509 nan 8.300 nan 0.000 0.474 459 G N 2.095 110.672 108.800 -0.372 0.000 2.355 459 G HA2 0.388 4.348 3.960 0.000 0.000 0.296 459 G HA3 0.388 4.348 3.960 0.000 0.000 0.296 459 G C -0.730 173.725 174.900 -0.742 0.000 1.507 459 G CA -0.313 44.630 45.100 -0.262 0.000 0.823 459 G HN 1.065 nan 8.290 nan 0.000 0.569 460 G N 0.415 108.922 108.800 -0.489 0.000 3.574 460 G HA2 0.512 4.472 3.960 0.000 0.000 0.262 460 G HA3 0.512 4.472 3.960 0.000 0.000 0.262 460 G C 0.601 175.227 174.900 -0.457 0.000 1.231 460 G CA -0.350 44.384 45.100 -0.610 0.000 1.608 460 G HN 1.216 nan 8.290 nan 0.000 0.628 461 F N 0.281 120.058 119.950 -0.289 0.000 2.369 461 F HA 0.009 4.536 4.527 0.000 0.000 0.425 461 F C 0.753 176.320 175.800 -0.388 0.000 0.929 461 F CA -1.264 56.502 58.000 -0.389 0.000 1.127 461 F CB -0.477 38.185 39.000 -0.564 0.000 0.883 461 F HN 0.499 nan 8.300 nan 0.000 0.528 462 Q N 2.384 122.114 119.800 -0.116 0.000 2.214 462 Q HA 0.652 4.992 4.340 0.000 0.000 0.251 462 Q C -1.616 174.244 176.000 -0.234 0.000 0.936 462 Q CA -0.822 54.955 55.803 -0.045 0.000 0.894 462 Q CB 1.544 30.294 28.738 0.020 0.000 1.252 462 Q HN 0.577 nan 8.270 nan 0.000 0.448 463 F N 0.823 120.743 119.950 -0.049 0.000 2.422 463 F HA 0.257 4.784 4.527 0.000 0.000 0.333 463 F C 0.320 176.165 175.800 0.074 0.000 1.095 463 F CA -0.702 57.276 58.000 -0.036 0.000 1.038 463 F CB 1.239 40.167 39.000 -0.121 0.000 1.156 463 F HN 0.624 nan 8.300 nan 0.000 0.483 464 H N 3.100 122.268 119.070 0.165 0.000 2.458 464 H HA 0.418 4.974 4.556 0.000 0.000 0.330 464 H C -1.892 173.629 175.328 0.322 0.000 1.111 464 H CA -0.917 55.256 56.048 0.208 0.000 1.245 464 H CB 0.914 30.733 29.762 0.094 0.000 1.456 464 H HN 0.626 nan 8.280 nan 0.000 0.488 465 Y N 4.814 125.463 120.300 0.582 0.000 2.521 465 Y HA 0.235 4.785 4.550 0.000 0.000 0.328 465 Y C -2.501 173.586 175.900 0.311 0.000 1.151 465 Y CA -2.151 56.176 58.100 0.378 0.000 1.054 465 Y CB 2.070 40.637 38.460 0.179 0.000 1.338 465 Y HN 0.538 nan 8.280 nan 0.000 0.453 466 P HA 0.232 nan 4.420 nan 0.000 0.257 466 P C -0.006 177.323 177.300 0.047 0.000 1.269 466 P CA 1.403 64.438 63.100 -0.109 0.000 1.122 466 P CB -0.282 31.248 31.700 -0.284 0.000 1.285 467 G N 2.056 110.949 108.800 0.155 0.000 3.035 467 G HA2 -0.077 3.883 3.960 0.000 0.000 0.214 467 G HA3 -0.077 3.883 3.960 0.000 0.000 0.214 467 G C -1.285 173.809 174.900 0.323 0.000 1.063 467 G CA -0.723 44.489 45.100 0.187 0.000 1.109 467 G HN 0.579 nan 8.290 nan 0.000 0.563 468 Y N 0.733 121.100 120.300 0.111 0.000 2.390 468 Y HA 0.568 5.118 4.550 0.000 0.000 0.324 468 Y C -1.512 174.417 175.900 0.048 0.000 1.151 468 Y CA -1.731 56.433 58.100 0.106 0.000 1.053 468 Y CB 2.006 40.566 38.460 0.167 0.000 1.277 468 Y HN 0.222 nan 8.280 nan 0.000 0.432 469 D N 8.263 128.328 120.400 -0.559 0.000 2.316 469 D HA 0.280 4.920 4.640 0.000 0.000 0.245 469 D C -1.998 173.786 176.300 -0.860 0.000 1.171 469 D CA -2.022 51.661 54.000 -0.528 0.000 0.856 469 D CB 2.005 42.649 40.800 -0.261 0.000 1.090 469 D HN 0.401 nan 8.370 nan 0.000 0.476 470 P HA -0.060 nan 4.420 nan 0.000 0.259 470 P C 0.684 177.852 177.300 -0.219 0.000 1.307 470 P CA 0.425 63.305 63.100 -0.367 0.000 0.768 470 P CB 0.271 31.861 31.700 -0.183 0.000 1.199 471 E N 0.935 120.991 120.200 -0.240 0.000 2.140 471 E HA -0.072 4.278 4.350 0.000 0.000 0.191 471 E C 1.364 177.912 176.600 -0.086 0.000 0.973 471 E CA 0.353 56.677 56.400 -0.127 0.000 0.829 471 E CB -0.137 29.497 29.700 -0.110 0.000 0.781 471 E HN 0.103 nan 8.360 nan 0.000 0.466 472 N N 1.455 120.088 118.700 -0.112 0.000 2.573 472 N HA -0.081 4.659 4.740 0.000 0.000 0.187 472 N C -0.241 175.304 175.510 0.058 0.000 1.107 472 N CA 0.381 53.434 53.050 0.005 0.000 0.918 472 N CB -0.491 38.044 38.487 0.080 0.000 0.966 472 N HN 0.126 nan 8.380 nan 0.000 0.448 473 N N 0.966 119.687 118.700 0.035 0.000 2.492 473 N HA 0.208 4.948 4.740 0.000 0.000 0.262 473 N C -0.085 175.446 175.510 0.034 0.000 1.202 473 N CA -0.030 53.062 53.050 0.069 0.000 0.926 473 N CB 0.648 39.173 38.487 0.063 0.000 1.078 473 N HN 0.153 nan 8.380 nan 0.000 0.454 474 A N 2.266 125.105 122.820 0.033 0.000 2.425 474 A HA 0.196 4.516 4.320 0.000 0.000 0.249 474 A C 1.125 178.703 177.584 -0.010 0.000 1.084 474 A CA -0.418 51.624 52.037 0.009 0.000 0.781 474 A CB 0.062 19.062 19.000 0.000 0.000 1.019 474 A HN 0.748 nan 8.150 nan 0.000 0.490 475 L N 2.594 123.803 121.223 -0.022 0.000 1.868 475 L HA 0.053 4.393 4.340 0.000 0.000 0.222 475 L C 2.165 179.003 176.870 -0.053 0.000 1.108 475 L CA 1.008 55.829 54.840 -0.032 0.000 0.822 475 L CB -0.947 41.093 42.059 -0.031 0.000 0.891 475 L HN 0.961 nan 8.230 nan 0.000 0.441 476 G N 0.115 108.862 108.800 -0.089 0.000 3.047 476 G HA2 -0.201 3.759 3.960 0.000 0.000 0.374 476 G HA3 -0.201 3.759 3.960 0.000 0.000 0.374 476 G C -0.162 174.665 174.900 -0.121 0.000 1.277 476 G CA -0.176 44.842 45.100 -0.136 0.000 1.153 476 G HN 0.300 nan 8.290 nan 0.000 0.711 477 L N 1.332 122.483 121.223 -0.119 0.000 2.400 477 L HA 0.291 4.631 4.340 0.000 0.000 0.262 477 L C 1.276 178.152 176.870 0.009 0.000 1.309 477 L CA -0.066 54.770 54.840 -0.007 0.000 1.186 477 L CB -1.300 40.840 42.059 0.134 0.000 1.375 477 L HN 0.625 nan 8.230 nan 0.000 0.433 478 R N 1.937 122.420 120.500 -0.029 0.000 3.084 478 R HA 0.986 5.326 4.340 0.000 0.000 0.234 478 R C -0.009 176.291 176.300 0.001 0.000 1.433 478 R CA -0.624 55.486 56.100 0.016 0.000 1.053 478 R CB 0.373 30.664 30.300 -0.015 0.000 1.449 478 R HN 0.452 nan 8.270 nan 0.000 0.505 479 G N 0.046 108.862 108.800 0.027 0.000 2.661 479 G HA2 -0.093 3.867 3.960 0.000 0.000 0.685 479 G HA3 -0.093 3.867 3.960 0.000 0.000 0.685 479 G C -0.621 174.228 174.900 -0.084 0.000 1.298 479 G CA -0.639 44.464 45.100 0.004 0.000 0.855 479 G HN 0.550 nan 8.290 nan 0.000 0.560 480 I N 0.577 121.077 120.570 -0.118 0.000 2.533 480 I HA 0.230 4.400 4.170 0.000 0.000 0.284 480 I C 1.112 176.491 176.117 -1.229 0.000 1.109 480 I CA -0.389 60.569 61.300 -0.571 0.000 1.412 480 I CB 0.770 38.688 38.000 -0.136 0.000 1.396 480 I HN 0.379 nan 8.210 nan 0.000 0.543 481 V N 5.783 124.652 119.914 -1.741 0.000 2.686 481 V HA 0.482 4.603 4.120 0.000 0.000 0.295 481 V C -0.155 175.111 176.094 -1.379 0.000 1.057 481 V CA 0.003 61.532 62.300 -1.285 0.000 1.012 481 V CB 1.522 32.984 31.823 -0.602 0.000 1.006 481 V HN 0.870 nan 8.190 nan 0.000 0.477 482 D N 0.184 119.763 120.400 -1.369 0.000 3.215 482 D HA 0.110 4.750 4.640 0.000 0.000 0.298 482 D C -1.039 174.840 176.300 -0.701 0.000 1.080 482 D CA -0.395 53.034 54.000 -0.951 0.000 0.714 482 D CB 0.785 41.301 40.800 -0.473 0.000 1.393 482 D HN 0.594 nan 8.370 nan 0.000 0.480 483 T N 1.459 115.849 114.554 -0.273 0.000 2.837 483 T HA 0.540 4.890 4.350 0.000 0.000 0.285 483 T C -0.462 174.460 174.700 0.370 0.000 0.984 483 T CA -0.293 61.863 62.100 0.093 0.000 1.049 483 T CB 0.437 69.395 68.868 0.150 0.000 0.947 483 T HN 0.252 nan 8.240 nan 0.000 0.472 484 F N 2.492 122.618 119.950 0.294 0.000 2.427 484 F HA 0.391 4.918 4.527 0.000 0.000 0.346 484 F C 0.565 176.510 175.800 0.241 0.000 1.120 484 F CA -1.202 56.965 58.000 0.279 0.000 1.033 484 F CB 1.218 40.310 39.000 0.153 0.000 1.126 484 F HN 0.510 nan 8.300 nan 0.000 0.462 485 E N 4.128 124.344 120.200 0.026 0.000 2.168 485 E HA -0.090 4.260 4.350 0.000 0.000 0.254 485 E C 0.408 177.149 176.600 0.234 0.000 1.228 485 E CA 0.209 56.569 56.400 -0.066 0.000 0.956 485 E CB -0.186 29.388 29.700 -0.209 0.000 1.031 485 E HN 0.579 nan 8.360 nan 0.000 0.441 486 N N 4.266 123.107 118.700 0.235 0.000 2.586 486 N HA -0.073 4.668 4.740 0.000 0.000 0.206 486 N C -0.066 175.574 175.510 0.217 0.000 1.377 486 N CA 0.588 53.796 53.050 0.264 0.000 0.871 486 N CB 0.064 38.643 38.487 0.153 0.000 1.107 486 N HN 0.406 nan 8.380 nan 0.000 0.462 487 N N -0.964 117.902 118.700 0.277 0.000 2.509 487 N HA 0.134 4.874 4.740 0.000 0.000 0.254 487 N C -0.496 175.261 175.510 0.412 0.000 1.064 487 N CA 0.041 53.289 53.050 0.332 0.000 0.865 487 N CB 0.136 38.892 38.487 0.447 0.000 1.659 487 N HN 0.103 nan 8.380 nan 0.000 0.495 488 F N 2.368 122.406 119.950 0.147 0.000 2.410 488 F HA 0.163 4.690 4.527 0.000 0.000 0.334 488 F C 1.410 177.331 175.800 0.200 0.000 1.134 488 F CA -0.891 57.200 58.000 0.152 0.000 1.227 488 F CB 0.792 39.896 39.000 0.173 0.000 1.194 488 F HN -0.101 nan 8.300 nan 0.000 0.571 489 S N 1.057 116.932 115.700 0.292 0.000 2.580 489 S HA 0.388 4.858 4.470 0.000 0.000 0.274 489 S C -0.373 174.599 174.600 0.620 0.000 1.329 489 S CA -1.013 57.387 58.200 0.334 0.000 1.036 489 S CB 1.275 64.598 63.200 0.205 0.000 0.919 489 S HN 0.489 nan 8.310 nan 0.000 0.515 490 S N 0.970 116.969 115.700 0.499 0.000 2.690 490 S HA 0.883 5.353 4.470 0.000 0.000 0.291 490 S C 0.074 174.763 174.600 0.149 0.000 1.138 490 S CA -0.492 57.962 58.200 0.423 0.000 1.013 490 S CB 1.412 64.878 63.200 0.442 0.000 1.053 490 S HN 1.190 nan 8.310 nan 0.000 0.539 491 A N 0.619 123.396 122.820 -0.070 0.000 2.524 491 A HA 0.936 5.256 4.320 0.000 0.000 0.286 491 A C -1.000 176.438 177.584 -0.244 0.000 1.203 491 A CA -0.811 51.044 52.037 -0.304 0.000 0.736 491 A CB 1.140 19.709 19.000 -0.717 0.000 1.322 491 A HN 1.367 nan 8.150 nan 0.000 0.424 492 V N -2.821 116.925 119.914 -0.279 0.000 2.932 492 V HA 0.826 4.946 4.120 0.000 0.000 0.307 492 V C -1.371 174.465 176.094 -0.430 0.000 1.147 492 V CA -0.636 61.479 62.300 -0.308 0.000 0.951 492 V CB 1.307 32.959 31.823 -0.284 0.000 1.031 492 V HN 1.034 nan 8.190 nan 0.000 0.426 493 V N 4.767 124.398 119.914 -0.471 0.000 2.595 493 V HA 0.440 4.560 4.120 0.000 0.000 0.269 493 V C -0.767 175.126 176.094 -0.336 0.000 0.982 493 V CA -0.348 61.678 62.300 -0.456 0.000 0.873 493 V CB 0.912 32.407 31.823 -0.546 0.000 1.051 493 V HN 1.039 nan 8.190 nan 0.000 0.466 494 H N 3.948 122.961 119.070 -0.095 0.000 2.582 494 H HA 0.588 5.144 4.556 0.000 0.000 0.345 494 H C -0.956 174.355 175.328 -0.028 0.000 1.104 494 H CA -0.424 55.637 56.048 0.021 0.000 1.390 494 H CB 1.126 31.029 29.762 0.236 0.000 1.461 494 H HN 0.404 nan 8.280 nan 0.000 0.551 495 F N 1.425 121.408 119.950 0.054 0.000 2.540 495 F HA 0.307 4.834 4.527 0.000 0.000 0.317 495 F C -0.713 175.127 175.800 0.066 0.000 1.104 495 F CA -0.760 57.292 58.000 0.087 0.000 0.913 495 F CB 1.324 40.261 39.000 -0.105 0.000 1.170 495 F HN 0.445 nan 8.300 nan 0.000 0.450 496 W N -0.148 121.329 121.300 0.296 0.000 2.962 496 W HA 0.580 5.240 4.660 0.000 0.000 0.341 496 W C 0.570 177.200 176.519 0.185 0.000 1.155 496 W CA -1.403 56.072 57.345 0.217 0.000 1.165 496 W CB 1.539 31.157 29.460 0.263 0.000 1.435 496 W HN 0.772 nan 8.180 nan 0.000 0.546 497 G N 1.146 110.162 108.800 0.360 0.000 2.221 497 G HA2 -0.312 3.648 3.960 0.000 0.000 0.265 497 G HA3 -0.312 3.648 3.960 0.000 0.000 0.265 497 G C -0.366 174.658 174.900 0.206 0.000 1.041 497 G CA -0.320 44.932 45.100 0.253 0.000 0.807 497 G HN 0.435 nan 8.290 nan 0.000 0.502 498 I N 1.566 122.197 120.570 0.101 0.000 2.301 498 I HA 0.226 4.396 4.170 0.000 0.000 0.292 498 I C 1.114 177.295 176.117 0.107 0.000 1.046 498 I CA -0.279 61.050 61.300 0.048 0.000 1.282 498 I CB 1.270 39.064 38.000 -0.343 0.000 1.409 498 I HN 0.177 nan 8.210 nan 0.000 0.484 499 S N 4.514 120.350 115.700 0.227 0.000 2.575 499 S HA -0.089 4.381 4.470 0.000 0.000 0.295 499 S C 1.116 175.967 174.600 0.417 0.000 1.267 499 S CA -0.042 58.313 58.200 0.258 0.000 1.074 499 S CB 0.693 64.007 63.200 0.190 0.000 0.829 499 S HN 0.663 nan 8.310 nan 0.000 0.497 500 Q N 3.634 123.698 119.800 0.441 0.000 2.165 500 Q HA -0.228 4.112 4.340 0.000 0.000 0.215 500 Q C 2.161 178.319 176.000 0.263 0.000 1.010 500 Q CA 2.721 58.723 55.803 0.331 0.000 0.896 500 Q CB -0.473 28.303 28.738 0.065 0.000 0.956 500 Q HN 0.928 nan 8.270 nan 0.000 0.413 501 S N -1.287 114.524 115.700 0.184 0.000 2.500 501 S HA 0.109 4.579 4.470 0.000 0.000 0.239 501 S C 0.642 175.321 174.600 0.132 0.000 0.989 501 S CA 0.225 58.494 58.200 0.114 0.000 0.951 501 S CB -0.175 63.068 63.200 0.073 0.000 0.759 501 S HN 0.438 nan 8.310 nan 0.000 0.523 502 A N 1.475 124.429 122.820 0.224 0.000 2.303 502 A HA 0.681 5.001 4.320 0.000 0.000 0.317 502 A C 0.427 178.193 177.584 0.304 0.000 1.149 502 A CA -0.189 51.911 52.037 0.105 0.000 0.822 502 A CB 0.977 19.976 19.000 -0.002 0.000 1.131 502 A HN 0.599 nan 8.150 nan 0.000 0.493 503 T N -1.329 113.313 114.554 0.148 0.000 2.831 503 T HA 0.751 5.101 4.350 0.000 0.000 0.287 503 T C -0.630 174.131 174.700 0.101 0.000 1.070 503 T CA -0.584 61.695 62.100 0.300 0.000 1.010 503 T CB 1.032 70.038 68.868 0.230 0.000 1.264 503 T HN 0.453 nan 8.240 nan 0.000 0.532 504 I N 1.611 122.258 120.570 0.129 0.000 2.439 504 I HA 0.381 4.551 4.170 0.000 0.000 0.285 504 I C -0.776 175.336 176.117 -0.008 0.000 1.021 504 I CA -1.206 60.099 61.300 0.009 0.000 1.091 504 I CB 2.197 40.126 38.000 -0.118 0.000 1.242 504 I HN 0.467 nan 8.210 nan 0.000 0.439 505 V N 5.568 125.459 119.914 -0.038 0.000 2.455 505 V HA 0.096 4.216 4.120 0.000 0.000 0.273 505 V C 0.047 176.060 176.094 -0.136 0.000 1.045 505 V CA -0.327 61.932 62.300 -0.068 0.000 0.976 505 V CB 0.855 32.646 31.823 -0.054 0.000 0.993 505 V HN 0.791 nan 8.190 nan 0.000 0.475 506 C N 5.913 125.103 119.300 -0.184 0.000 2.185 506 C HA 0.339 4.799 4.460 0.000 0.000 0.357 506 C C 0.731 175.580 174.990 -0.235 0.000 1.053 506 C CA -1.440 57.371 59.018 -0.346 0.000 1.552 506 C CB -1.394 26.105 27.740 -0.403 0.000 1.679 506 C HN 0.807 nan 8.230 nan 0.000 0.453 507 K N 1.815 122.095 120.400 -0.200 0.000 2.315 507 K HA 0.316 4.636 4.320 0.000 0.000 0.291 507 K C 0.575 177.135 176.600 -0.068 0.000 1.074 507 K CA 0.319 56.544 56.287 -0.103 0.000 0.936 507 K CB 0.537 33.034 32.500 -0.006 0.000 1.049 507 K HN 0.639 nan 8.250 nan 0.000 0.471 508 T N 1.356 115.838 114.554 -0.120 0.000 2.936 508 T HA 0.408 4.758 4.350 0.000 0.000 0.282 508 T C -1.083 173.511 174.700 -0.177 0.000 1.003 508 T CA -0.568 61.516 62.100 -0.026 0.000 1.005 508 T CB 0.552 69.425 68.868 0.008 0.000 1.097 508 T HN 0.484 nan 8.240 nan 0.000 0.532 509 Y N 1.189 121.568 120.300 0.131 0.000 2.563 509 Y HA 0.307 4.857 4.550 0.000 0.000 0.351 509 Y C -0.248 175.803 175.900 0.252 0.000 1.087 509 Y CA -1.067 57.174 58.100 0.234 0.000 1.272 509 Y CB 0.941 39.579 38.460 0.298 0.000 1.095 509 Y HN 0.629 nan 8.280 nan 0.000 0.620 510 D N 1.969 122.477 120.400 0.179 0.000 2.396 510 D HA 0.345 4.985 4.640 0.000 0.000 0.225 510 D C 0.208 176.475 176.300 -0.054 0.000 1.121 510 D CA 0.141 54.167 54.000 0.044 0.000 0.853 510 D CB 1.257 42.089 40.800 0.053 0.000 1.043 510 D HN 0.708 nan 8.370 nan 0.000 0.500 511 G N 3.826 112.236 108.800 -0.650 0.000 2.412 511 G HA2 0.606 4.566 3.960 0.000 0.000 0.318 511 G HA3 0.606 4.566 3.960 0.000 0.000 0.318 511 G C -0.808 173.988 174.900 -0.173 0.000 1.146 511 G CA -0.723 43.938 45.100 -0.731 0.000 0.882 511 G HN 0.505 nan 8.290 nan 0.000 0.501 512 W N 1.270 122.509 121.300 -0.102 0.000 3.464 512 W HA 0.565 5.225 4.660 0.000 0.000 0.292 512 W C -1.425 175.140 176.519 0.077 0.000 1.262 512 W CA -1.072 56.282 57.345 0.014 0.000 1.202 512 W CB 0.682 30.236 29.460 0.157 0.000 1.334 512 W HN 0.784 nan 8.180 nan 0.000 0.561 513 E N 2.061 122.450 120.200 0.315 0.000 2.292 513 E HA 0.779 5.129 4.350 0.000 0.000 0.272 513 E C -0.648 176.163 176.600 0.351 0.000 0.881 513 E CA -0.775 55.712 56.400 0.145 0.000 0.754 513 E CB 2.556 32.224 29.700 -0.053 0.000 1.201 513 E HN 0.749 nan 8.360 nan 0.000 0.425 514 G N 0.766 109.798 108.800 0.386 0.000 3.022 514 G HA2 0.646 4.606 3.960 0.000 0.000 0.284 514 G HA3 0.646 4.606 3.960 0.000 0.000 0.284 514 G C -1.021 173.968 174.900 0.149 0.000 1.375 514 G CA -0.788 44.490 45.100 0.296 0.000 0.902 514 G HN 0.591 nan 8.290 nan 0.000 0.538 515 T N -0.902 113.702 114.554 0.084 0.000 2.864 515 T HA 0.552 4.902 4.350 0.000 0.000 0.310 515 T C 0.346 175.179 174.700 0.222 0.000 1.040 515 T CA -0.417 61.695 62.100 0.021 0.000 0.977 515 T CB 0.670 69.405 68.868 -0.222 0.000 0.976 515 T HN 0.807 nan 8.240 nan 0.000 0.459 516 T N 2.107 116.884 114.554 0.373 0.000 2.856 516 T HA 0.305 4.655 4.350 0.000 0.000 0.306 516 T C 0.661 175.504 174.700 0.239 0.000 1.062 516 T CA -0.495 61.771 62.100 0.276 0.000 1.083 516 T CB 1.196 70.218 68.868 0.257 0.000 0.984 516 T HN 0.589 nan 8.240 nan 0.000 0.542 517 N N 0.466 119.251 118.700 0.142 0.000 2.833 517 N HA 0.426 5.166 4.740 0.000 0.000 0.168 517 N C -0.680 174.864 175.510 0.057 0.000 1.383 517 N CA 0.243 53.352 53.050 0.098 0.000 1.103 517 N CB 0.328 38.859 38.487 0.074 0.000 1.235 517 N HN 0.957 nan 8.380 nan 0.000 0.437 518 A N -1.748 121.098 122.820 0.043 0.000 2.380 518 A HA 0.600 4.920 4.320 0.000 0.000 0.315 518 A C 0.717 178.319 177.584 0.030 0.000 1.101 518 A CA -0.076 51.978 52.037 0.027 0.000 0.771 518 A CB 0.809 19.817 19.000 0.014 0.000 1.287 518 A HN 1.043 nan 8.150 nan 0.000 0.436 519 G N 0.527 109.343 108.800 0.026 0.000 2.228 519 G HA2 -0.251 3.709 3.960 0.000 0.000 0.270 519 G HA3 -0.251 3.709 3.960 0.000 0.000 0.270 519 G C 0.684 175.613 174.900 0.048 0.000 0.976 519 G CA 0.789 45.906 45.100 0.028 0.000 0.636 519 G HN 1.320 nan 8.290 nan 0.000 0.542 520 S N 1.098 116.837 115.700 0.065 0.000 2.563 520 S HA 0.337 4.808 4.470 0.000 0.000 0.294 520 S C 1.586 176.254 174.600 0.114 0.000 1.279 520 S CA 0.776 59.036 58.200 0.100 0.000 1.069 520 S CB 0.930 64.208 63.200 0.129 0.000 0.828 520 S HN 0.903 nan 8.310 nan 0.000 0.497 521 T N 0.123 114.754 114.554 0.128 0.000 3.272 521 T HA 0.161 4.511 4.350 0.000 0.000 0.250 521 T C 0.817 175.676 174.700 0.265 0.000 1.082 521 T CA -0.197 61.994 62.100 0.152 0.000 0.968 521 T CB -0.140 68.797 68.868 0.114 0.000 1.015 521 T HN 0.380 nan 8.240 nan 0.000 0.563 522 V N -0.162 119.923 119.914 0.285 0.000 3.497 522 V HA 0.335 4.455 4.120 0.000 0.000 0.272 522 V C 2.652 178.994 176.094 0.414 0.000 1.474 522 V CA 0.310 62.890 62.300 0.466 0.000 1.025 522 V CB -0.134 31.883 31.823 0.323 0.000 0.820 522 V HN 0.508 nan 8.190 nan 0.000 0.437 523 G N 1.151 110.087 108.800 0.227 0.000 2.606 523 G HA2 -0.376 3.584 3.960 0.000 0.000 0.223 523 G HA3 -0.376 3.584 3.960 0.000 0.000 0.223 523 G C 1.277 176.204 174.900 0.045 0.000 1.106 523 G CA 1.797 46.975 45.100 0.130 0.000 0.745 523 G HN 0.621 nan 8.290 nan 0.000 0.597 524 Q N -0.300 119.481 119.800 -0.031 0.000 2.079 524 Q HA 0.007 4.347 4.340 0.000 0.000 0.200 524 Q C 1.926 177.687 176.000 -0.399 0.000 0.974 524 Q CA 1.285 56.916 55.803 -0.286 0.000 0.840 524 Q CB -0.425 28.009 28.738 -0.506 0.000 0.898 524 Q HN 0.570 nan 8.270 nan 0.000 0.430 525 F N 0.837 120.752 119.950 -0.059 0.000 2.771 525 F HA 0.184 4.711 4.527 0.000 0.000 0.299 525 F C 0.929 176.694 175.800 -0.058 0.000 1.177 525 F CA -0.062 57.880 58.000 -0.097 0.000 1.450 525 F CB -0.430 38.558 39.000 -0.021 0.000 1.114 525 F HN -0.021 nan 8.300 nan 0.000 0.587 526 A N 0.292 123.190 122.820 0.128 0.000 2.286 526 A HA 0.718 5.038 4.320 0.000 0.000 0.286 526 A C -0.333 177.461 177.584 0.350 0.000 1.097 526 A CA -0.126 52.091 52.037 0.300 0.000 0.821 526 A CB 0.356 19.517 19.000 0.269 0.000 1.076 526 A HN 0.490 nan 8.150 nan 0.000 0.490 527 H N -2.503 116.642 119.070 0.125 0.000 2.885 527 H HA 0.174 4.730 4.556 0.000 0.000 0.243 527 H C -0.502 174.887 175.328 0.102 0.000 1.369 527 H CA -0.696 55.404 56.048 0.087 0.000 1.353 527 H CB -1.503 28.279 29.762 0.033 0.000 1.815 527 H HN 0.843 nan 8.280 nan 0.000 0.444 528 T N 0.887 115.494 114.554 0.087 0.000 2.450 528 T HA 0.135 4.485 4.350 0.000 0.000 0.195 528 T C 1.217 175.866 174.700 -0.085 0.000 1.003 528 T CA 1.414 63.512 62.100 -0.003 0.000 1.213 528 T CB -0.311 68.534 68.868 -0.037 0.000 0.986 528 T HN 0.937 nan 8.240 nan 0.000 0.415 529 G N 0.944 109.714 108.800 -0.051 0.000 2.599 529 G HA2 0.547 4.507 3.960 0.000 0.000 0.264 529 G HA3 0.547 4.507 3.960 0.000 0.000 0.264 529 G C 0.195 175.032 174.900 -0.105 0.000 1.200 529 G CA -0.526 44.519 45.100 -0.091 0.000 0.896 529 G HN 1.174 nan 8.290 nan 0.000 0.536 530 A N 0.048 122.794 122.820 -0.124 0.000 2.445 530 A HA 0.432 4.752 4.320 0.000 0.000 0.242 530 A C 0.495 178.023 177.584 -0.092 0.000 1.075 530 A CA -0.123 51.843 52.037 -0.118 0.000 0.777 530 A CB 0.170 19.071 19.000 -0.166 0.000 1.013 530 A HN 0.687 nan 8.150 nan 0.000 0.493 531 E N 0.628 120.788 120.200 -0.065 0.000 2.349 531 E HA 0.180 4.530 4.350 0.000 0.000 0.262 531 E C -0.257 176.314 176.600 -0.047 0.000 1.088 531 E CA -0.470 55.903 56.400 -0.046 0.000 0.899 531 E CB 0.796 30.480 29.700 -0.027 0.000 1.044 531 E HN 0.726 nan 8.360 nan 0.000 0.420 532 E N 1.455 121.636 120.200 -0.033 0.000 2.265 532 E HA -0.055 4.295 4.350 0.000 0.000 0.272 532 E C -0.527 176.070 176.600 -0.005 0.000 1.067 532 E CA 0.161 56.547 56.400 -0.024 0.000 0.900 532 E CB 0.430 30.121 29.700 -0.014 0.000 1.017 532 E HN 0.279 nan 8.360 nan 0.000 0.431 533 E N 3.273 123.476 120.200 0.004 0.000 3.385 533 E HA 0.009 4.359 4.350 0.000 0.000 0.206 533 E C 0.008 176.650 176.600 0.069 0.000 0.997 533 E CA -0.061 56.361 56.400 0.035 0.000 1.278 533 E CB 0.165 29.898 29.700 0.056 0.000 1.165 533 E HN 0.582 nan 8.360 nan 0.000 0.452 534 D N -0.078 120.356 120.400 0.056 0.000 2.265 534 D HA -0.254 4.386 4.640 0.000 0.000 0.208 534 D C 1.421 177.767 176.300 0.076 0.000 0.977 534 D CA 0.574 54.622 54.000 0.080 0.000 0.871 534 D CB 0.209 41.039 40.800 0.050 0.000 0.925 534 D HN 0.267 nan 8.370 nan 0.000 0.485 535 E N 0.428 120.657 120.200 0.047 0.000 2.171 535 E HA -0.152 4.198 4.350 0.000 0.000 0.197 535 E C 1.868 178.486 176.600 0.029 0.000 0.997 535 E CA 1.005 57.422 56.400 0.029 0.000 0.810 535 E CB -0.046 29.661 29.700 0.011 0.000 0.738 535 E HN 0.247 nan 8.360 nan 0.000 0.467 536 V N -1.529 118.416 119.914 0.051 0.000 2.627 536 V HA -0.079 4.041 4.120 0.000 0.000 0.239 536 V C 2.145 178.367 176.094 0.213 0.000 1.077 536 V CA 0.832 63.155 62.300 0.038 0.000 1.103 536 V CB 0.031 31.844 31.823 -0.017 0.000 0.802 536 V HN 0.129 nan 8.190 nan 0.000 0.482 537 V N 0.563 120.668 119.914 0.320 0.000 2.233 537 V HA -0.506 3.614 4.120 0.000 0.000 0.256 537 V C 2.414 178.728 176.094 0.367 0.000 1.069 537 V CA 2.987 65.572 62.300 0.473 0.000 1.054 537 V CB -1.019 30.995 31.823 0.319 0.000 0.664 537 V HN 0.745 nan 8.190 nan 0.000 0.453 538 Q N -0.627 119.304 119.800 0.217 0.000 2.045 538 Q HA -0.358 3.982 4.340 0.000 0.000 0.215 538 Q C 2.136 178.244 176.000 0.180 0.000 1.026 538 Q CA 3.154 59.051 55.803 0.156 0.000 0.885 538 Q CB -0.505 28.291 28.738 0.097 0.000 0.984 538 Q HN 0.553 nan 8.270 nan 0.000 0.414 539 L N 0.655 121.987 121.223 0.181 0.000 1.965 539 L HA -0.275 4.065 4.340 0.000 0.000 0.226 539 L C 2.360 179.382 176.870 0.254 0.000 1.083 539 L CA 3.048 58.004 54.840 0.194 0.000 0.790 539 L CB -1.490 40.685 42.059 0.193 0.000 0.898 539 L HN 0.416 nan 8.230 nan 0.000 0.439 540 A N -0.236 122.830 122.820 0.411 0.000 1.909 540 A HA -0.360 3.960 4.320 0.000 0.000 0.221 540 A C 2.089 179.819 177.584 0.243 0.000 1.223 540 A CA 2.494 54.717 52.037 0.310 0.000 0.658 540 A CB -1.183 18.098 19.000 0.468 0.000 0.831 540 A HN 0.775 nan 8.150 nan 0.000 0.462 541 N N -0.074 118.816 118.700 0.316 0.000 2.004 541 N HA -0.214 4.526 4.740 0.000 0.000 0.196 541 N C 1.802 177.368 175.510 0.094 0.000 1.064 541 N CA 1.968 55.160 53.050 0.238 0.000 0.855 541 N CB -0.721 37.873 38.487 0.180 0.000 1.056 541 N HN 0.770 nan 8.380 nan 0.000 0.423 542 R N 0.702 121.251 120.500 0.083 0.000 2.316 542 R HA -0.067 4.273 4.340 0.000 0.000 0.232 542 R C 1.908 178.208 176.300 0.000 0.000 1.137 542 R CA 0.952 57.074 56.100 0.037 0.000 1.012 542 R CB -0.407 29.920 30.300 0.045 0.000 0.859 542 R HN 0.157 nan 8.270 nan 0.000 0.474 543 L N 0.686 121.911 121.223 0.004 0.000 2.071 543 L HA -0.005 4.335 4.340 0.000 0.000 0.201 543 L C 2.454 179.241 176.870 -0.139 0.000 1.076 543 L CA 1.627 56.443 54.840 -0.041 0.000 0.755 543 L CB -0.642 41.408 42.059 -0.015 0.000 0.915 543 L HN 0.124 nan 8.230 nan 0.000 0.445 544 Q N -0.530 119.132 119.800 -0.230 0.000 1.906 544 Q HA -0.334 4.006 4.340 0.000 0.000 0.221 544 Q C 2.258 177.990 176.000 -0.446 0.000 1.021 544 Q CA 3.374 58.912 55.803 -0.441 0.000 0.880 544 Q CB -0.545 27.762 28.738 -0.718 0.000 0.966 544 Q HN 0.588 nan 8.270 nan 0.000 0.418 545 M N 0.155 119.466 119.600 -0.482 0.000 2.128 545 M HA -0.263 4.217 4.480 0.000 0.000 0.253 545 M C 1.371 177.574 176.300 -0.162 0.000 1.079 545 M CA 2.215 57.336 55.300 -0.299 0.000 1.082 545 M CB -0.740 31.799 32.600 -0.102 0.000 1.335 545 M HN 0.139 nan 8.290 nan 0.000 0.401 546 E N 1.569 121.696 120.200 -0.121 0.000 2.171 546 E HA -0.056 4.294 4.350 0.000 0.000 0.197 546 E C 1.031 177.595 176.600 -0.059 0.000 0.997 546 E CA 1.526 57.885 56.400 -0.067 0.000 0.810 546 E CB -0.471 29.199 29.700 -0.049 0.000 0.738 546 E HN 0.849 nan 8.360 nan 0.000 0.467 547 L N -3.165 118.008 121.223 -0.083 0.000 2.277 547 L HA 0.532 4.872 4.340 0.000 0.000 0.254 547 L C 0.485 177.326 176.870 -0.048 0.000 1.044 547 L CA -1.033 53.795 54.840 -0.020 0.000 0.842 547 L CB 1.379 43.469 42.059 0.052 0.000 1.422 547 L HN -0.208 nan 8.230 nan 0.000 0.422 548 T N -2.576 111.987 114.554 0.016 0.000 2.640 548 T HA 0.283 4.633 4.350 0.000 0.000 0.316 548 T C 0.897 175.469 174.700 -0.213 0.000 1.036 548 T CA 0.197 62.261 62.100 -0.060 0.000 1.009 548 T CB 0.563 69.405 68.868 -0.044 0.000 1.017 548 T HN 0.936 nan 8.240 nan 0.000 0.530 549 G N -0.994 107.659 108.800 -0.246 0.000 3.192 549 G HA2 0.441 4.401 3.960 0.000 0.000 0.239 549 G HA3 0.441 4.401 3.960 0.000 0.000 0.239 549 G C -0.129 174.407 174.900 -0.607 0.000 1.084 549 G CA -0.290 44.558 45.100 -0.419 0.000 0.784 549 G HN 0.667 nan 8.290 nan 0.000 0.540 550 V N 1.148 120.681 119.914 -0.634 0.000 2.427 550 V HA 0.643 4.763 4.120 0.000 0.000 0.286 550 V C -0.604 175.112 176.094 -0.630 0.000 1.034 550 V CA -0.510 61.501 62.300 -0.483 0.000 0.893 550 V CB 0.563 32.360 31.823 -0.043 0.000 0.982 550 V HN 0.327 nan 8.190 nan 0.000 0.452 551 Y N 1.483 121.849 120.300 0.110 0.000 2.889 551 Y HA 0.476 5.026 4.550 0.000 0.000 0.317 551 Y C -0.073 175.810 175.900 -0.027 0.000 1.414 551 Y CA -1.478 56.681 58.100 0.098 0.000 1.091 551 Y CB 1.364 39.913 38.460 0.148 0.000 1.358 551 Y HN 0.391 nan 8.280 nan 0.000 0.487 552 Q N 0.597 120.440 119.800 0.071 0.000 2.261 552 Q HA 0.492 4.832 4.340 0.000 0.000 0.252 552 Q C -0.202 175.793 176.000 -0.009 0.000 0.915 552 Q CA -0.443 55.270 55.803 -0.150 0.000 0.915 552 Q CB 1.547 30.196 28.738 -0.149 0.000 1.204 552 Q HN 0.732 nan 8.270 nan 0.000 0.421 553 A N 3.134 125.918 122.820 -0.059 0.000 2.305 553 A HA -0.035 4.285 4.320 0.000 0.000 0.236 553 A C -0.095 177.448 177.584 -0.068 0.000 1.392 553 A CA 0.389 52.395 52.037 -0.051 0.000 1.205 553 A CB -0.249 18.718 19.000 -0.055 0.000 0.881 553 A HN 0.701 nan 8.150 nan 0.000 0.558 554 D N -0.705 119.653 120.400 -0.069 0.000 2.672 554 D HA 0.069 4.709 4.640 0.000 0.000 0.287 554 D C -0.852 175.392 176.300 -0.093 0.000 1.559 554 D CA -0.047 53.912 54.000 -0.068 0.000 0.796 554 D CB 0.653 41.445 40.800 -0.013 0.000 1.181 554 D HN 0.291 nan 8.370 nan 0.000 0.458 555 D N 0.838 121.155 120.400 -0.139 0.000 2.636 555 D HA 0.048 4.688 4.640 0.000 0.000 0.270 555 D C 0.374 176.494 176.300 -0.299 0.000 1.430 555 D CA -0.146 53.765 54.000 -0.149 0.000 0.796 555 D CB 0.747 41.513 40.800 -0.057 0.000 1.117 555 D HN 0.212 nan 8.370 nan 0.000 0.480 556 N N 0.000 118.406 118.700 -0.490 0.000 1.763 556 N HA 0.000 4.740 4.740 0.000 0.000 0.220 556 N CA 0.000 52.569 53.050 -0.802 0.000 0.885 556 N CB 0.000 37.616 38.487 -1.451 0.000 1.341 556 N HN 0.000 nan 8.380 nan 0.000 0.667