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 1muu_1_D DATA FIRST_RESID 2 DATA SEQUENCE RISIFGLGYV GAVCAGCLSA RGHEVIGVDV SSTKIDLINQ GKSPIVEPGL DATA SEQUENCE EALLQQGRQT GRLSGTTDFK KAVLDSDVSF ICVGTPSKKN GDLDLGYIET DATA SEQUENCE VCREIGFAIR EKSERHTVVV RSTVLPGTVN NVVIPLIEDC SGKKAGVDFG DATA SEQUENCE VGTNPEFLRE STAIKDYDFP PXTVIGELDK QTGDLLEEIY RELDAPIIRK DATA SEQUENCE TVEVAEXIKY TCNVWHAAKV TFANEIGNIA KAVGVDGREV XDVICQDHKL DATA SEQUENCE NLSRYYXRPG FAFGGSCLPK DVRALTYRAS QLDVEHPXLG SLXRSNSNQV DATA SEQUENCE QKAFDLITSH DTRKVGLLGL SFKAGTDDLR ESPLVELAEX LIGKGYELRI DATA SEQUENCE FDRNVEYARV HGANKEYIES KIPHVSSLLV SDLDEVVASS DVLVLGNGDE DATA SEQUENCE LFVDLVNKTP SGKKLVDLVG FXPHTTTAQA EGICW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.357 176.300 0.095 0.000 0.893 2 R CA 0.000 56.160 56.100 0.099 0.000 0.921 2 R CB 0.000 30.347 30.300 0.078 0.000 0.687 3 I N 2.068 122.703 120.570 0.108 0.000 2.465 3 I HA 0.364 4.533 4.170 -0.001 0.000 0.291 3 I C 0.167 176.367 176.117 0.137 0.000 1.014 3 I CA -0.770 60.603 61.300 0.122 0.000 1.093 3 I CB 2.335 40.422 38.000 0.143 0.000 1.267 3 I HN 0.550 nan 8.210 nan 0.000 0.431 4 S N 6.559 122.365 115.700 0.177 0.000 2.509 4 S HA 0.764 5.233 4.470 -0.001 0.000 0.297 4 S C -0.630 174.112 174.600 0.236 0.000 1.118 4 S CA -0.738 57.556 58.200 0.156 0.000 1.074 4 S CB 1.763 65.075 63.200 0.187 0.000 1.038 4 S HN 0.449 nan 8.310 nan 0.000 0.498 5 I N 2.387 123.026 120.570 0.115 0.000 2.418 5 I HA 0.366 4.535 4.170 -0.001 0.000 0.287 5 I C -1.289 174.859 176.117 0.052 0.000 1.008 5 I CA -0.591 60.819 61.300 0.184 0.000 1.104 5 I CB 1.217 39.280 38.000 0.105 0.000 1.264 5 I HN 0.562 nan 8.210 nan 0.000 0.438 6 F N 4.328 124.351 119.950 0.122 0.000 2.391 6 F HA 0.619 5.145 4.527 -0.001 0.000 0.359 6 F C 0.883 176.719 175.800 0.060 0.000 1.122 6 F CA -0.512 57.540 58.000 0.087 0.000 1.120 6 F CB 1.404 40.455 39.000 0.085 0.000 1.142 6 F HN 0.609 nan 8.300 nan 0.000 0.483 7 G N 4.448 113.324 108.800 0.126 0.000 3.445 7 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.686 7 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.686 7 G C -0.900 174.012 174.900 0.020 0.000 1.113 7 G CA -1.082 44.057 45.100 0.066 0.000 0.974 7 G HN 0.670 nan 8.290 nan 0.000 0.492 8 L N 2.949 124.161 121.223 -0.019 0.000 3.047 8 L HA 0.468 4.808 4.340 -0.001 0.000 0.242 8 L C 1.518 178.345 176.870 -0.072 0.000 1.315 8 L CA 0.076 54.890 54.840 -0.044 0.000 1.042 8 L CB 0.112 42.137 42.059 -0.057 0.000 1.420 8 L HN 0.729 nan 8.230 nan 0.000 0.517 9 G N -1.230 107.539 108.800 -0.052 0.000 2.630 9 G HA2 0.074 4.034 3.960 -0.001 0.000 0.223 9 G HA3 0.074 4.034 3.960 -0.001 0.000 0.223 9 G C 0.351 175.198 174.900 -0.089 0.000 1.434 9 G CA -0.152 44.905 45.100 -0.072 0.000 1.057 9 G HN 0.131 nan 8.290 nan 0.000 0.570 10 Y N -1.069 119.220 120.300 -0.019 0.000 2.193 10 Y HA -0.137 4.412 4.550 -0.001 0.000 0.285 10 Y C 2.900 178.794 175.900 -0.009 0.000 1.166 10 Y CA 1.373 59.466 58.100 -0.012 0.000 1.181 10 Y CB -0.290 38.166 38.460 -0.006 0.000 0.976 10 Y HN 0.051 nan 8.280 nan 0.000 0.520 11 V N -1.378 118.611 119.914 0.125 0.000 2.374 11 V HA -0.080 4.039 4.120 -0.001 0.000 0.241 11 V C 2.498 178.605 176.094 0.022 0.000 1.034 11 V CA 1.622 63.964 62.300 0.069 0.000 1.037 11 V CB -1.230 30.625 31.823 0.054 0.000 0.682 11 V HN 0.447 nan 8.190 nan 0.000 0.463 12 G N -0.111 108.696 108.800 0.013 0.000 2.442 12 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.219 12 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.219 12 G C 1.716 176.591 174.900 -0.042 0.000 1.141 12 G CA 1.184 46.280 45.100 -0.006 0.000 0.763 12 G HN 0.585 nan 8.290 nan 0.000 0.554 13 A N 0.035 122.822 122.820 -0.055 0.000 1.898 13 A HA 0.131 4.451 4.320 -0.001 0.000 0.216 13 A C 2.586 180.118 177.584 -0.086 0.000 1.181 13 A CA 1.697 53.687 52.037 -0.078 0.000 0.620 13 A CB -0.507 18.430 19.000 -0.105 0.000 0.819 13 A HN 0.245 nan 8.150 nan 0.000 0.442 14 V N -0.904 118.967 119.914 -0.072 0.000 2.358 14 V HA -0.285 3.834 4.120 -0.001 0.000 0.246 14 V C 2.622 178.604 176.094 -0.187 0.000 1.047 14 V CA 1.929 64.172 62.300 -0.095 0.000 1.035 14 V CB -1.012 30.795 31.823 -0.027 0.000 0.658 14 V HN 0.708 nan 8.190 nan 0.000 0.452 15 C N 0.206 119.418 119.300 -0.146 0.000 2.429 15 C HA -0.073 4.386 4.460 -0.001 0.000 0.277 15 C C 3.093 177.944 174.990 -0.231 0.000 1.262 15 C CA 0.760 59.651 59.018 -0.211 0.000 1.733 15 C CB -1.301 26.354 27.740 -0.142 0.000 2.010 15 C HN 0.631 nan 8.230 nan 0.000 0.483 16 A N 0.920 123.652 122.820 -0.147 0.000 1.858 16 A HA 0.036 4.355 4.320 -0.001 0.000 0.216 16 A C 2.424 179.934 177.584 -0.123 0.000 1.190 16 A CA 2.205 54.177 52.037 -0.108 0.000 0.617 16 A CB -1.376 17.580 19.000 -0.073 0.000 0.827 16 A HN 0.537 nan 8.150 nan 0.000 0.443 17 G N -0.964 107.754 108.800 -0.137 0.000 2.446 17 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.217 17 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.217 17 G C 1.610 176.403 174.900 -0.178 0.000 1.168 17 G CA 1.360 46.381 45.100 -0.131 0.000 0.771 17 G HN 0.531 nan 8.290 nan 0.000 0.551 18 C N 0.081 119.190 119.300 -0.319 0.000 2.446 18 C HA 0.124 4.583 4.460 -0.001 0.000 0.277 18 C C 2.916 177.735 174.990 -0.285 0.000 1.275 18 C CA 0.417 59.167 59.018 -0.446 0.000 1.727 18 C CB -1.058 26.005 27.740 -1.129 0.000 2.010 18 C HN 0.421 nan 8.230 nan 0.000 0.486 19 L N 1.536 122.610 121.223 -0.248 0.000 2.056 19 L HA -0.128 4.211 4.340 -0.001 0.000 0.207 19 L C 2.746 179.653 176.870 0.063 0.000 1.078 19 L CA 1.968 56.766 54.840 -0.070 0.000 0.749 19 L CB -0.566 41.410 42.059 -0.138 0.000 0.901 19 L HN 0.469 nan 8.230 nan 0.000 0.433 20 S N -0.267 115.433 115.700 -0.000 0.000 2.428 20 S HA -0.074 4.395 4.470 -0.001 0.000 0.230 20 S C 2.087 176.693 174.600 0.010 0.000 1.014 20 S CA 0.657 58.873 58.200 0.026 0.000 0.957 20 S CB -0.352 62.846 63.200 -0.003 0.000 0.784 20 S HN 0.339 nan 8.310 nan 0.000 0.499 21 A N 1.984 124.793 122.820 -0.018 0.000 2.067 21 A HA 0.092 4.411 4.320 -0.001 0.000 0.219 21 A C 2.181 179.764 177.584 -0.002 0.000 1.158 21 A CA 0.806 52.831 52.037 -0.020 0.000 0.661 21 A CB -0.404 18.570 19.000 -0.043 0.000 0.801 21 A HN 0.534 nan 8.150 nan 0.000 0.452 22 R N -1.402 119.118 120.500 0.035 0.000 2.356 22 R HA 0.270 4.609 4.340 -0.001 0.000 0.234 22 R C 1.103 177.370 176.300 -0.055 0.000 0.929 22 R CA 0.536 56.660 56.100 0.041 0.000 1.084 22 R CB 0.053 30.435 30.300 0.137 0.000 1.105 22 R HN 0.620 nan 8.270 nan 0.000 0.515 23 G N 0.240 109.006 108.800 -0.057 0.000 2.176 23 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.232 23 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.232 23 G C -0.127 174.667 174.900 -0.177 0.000 0.986 23 G CA -0.475 44.547 45.100 -0.131 0.000 0.643 23 G HN 0.395 nan 8.290 nan 0.000 0.522 24 H N 1.064 120.130 119.070 -0.007 0.000 2.511 24 H HA 0.353 4.908 4.556 -0.001 0.000 0.346 24 H C 0.119 175.449 175.328 0.003 0.000 1.128 24 H CA -0.081 55.969 56.048 0.003 0.000 1.342 24 H CB 0.877 30.646 29.762 0.012 0.000 1.470 24 H HN 0.428 nan 8.280 nan 0.000 0.546 25 E N 2.024 122.302 120.200 0.130 0.000 2.180 25 E HA 0.221 4.570 4.350 -0.001 0.000 0.283 25 E C -0.650 176.003 176.600 0.088 0.000 1.061 25 E CA -0.341 56.107 56.400 0.079 0.000 0.861 25 E CB 1.022 30.756 29.700 0.057 0.000 1.056 25 E HN 0.169 nan 8.360 nan 0.000 0.407 26 V N 5.771 125.720 119.914 0.059 0.000 2.409 26 V HA 0.332 4.451 4.120 -0.001 0.000 0.291 26 V C -0.093 176.012 176.094 0.019 0.000 1.020 26 V CA -0.607 61.720 62.300 0.045 0.000 0.848 26 V CB 1.192 33.030 31.823 0.024 0.000 0.990 26 V HN 0.587 nan 8.190 nan 0.000 0.430 27 I N 4.326 124.907 120.570 0.018 0.000 2.328 27 I HA 0.527 4.696 4.170 -0.001 0.000 0.287 27 I C 0.882 176.968 176.117 -0.050 0.000 1.012 27 I CA -0.186 61.105 61.300 -0.015 0.000 1.195 27 I CB 1.588 39.582 38.000 -0.010 0.000 1.350 27 I HN 0.708 nan 8.210 nan 0.000 0.464 28 G N 5.755 114.515 108.800 -0.067 0.000 2.356 28 G HA2 0.575 4.534 3.960 -0.001 0.000 0.298 28 G HA3 0.575 4.534 3.960 -0.001 0.000 0.298 28 G C -0.699 174.109 174.900 -0.153 0.000 1.145 28 G CA -0.257 44.785 45.100 -0.096 0.000 0.850 28 G HN 0.350 nan 8.290 nan 0.000 0.487 29 V N 2.722 122.489 119.914 -0.245 0.000 2.588 29 V HA 0.553 4.672 4.120 -0.001 0.000 0.304 29 V C -0.700 175.299 176.094 -0.158 0.000 1.042 29 V CA -0.792 61.332 62.300 -0.294 0.000 0.877 29 V CB 1.816 33.203 31.823 -0.728 0.000 0.996 29 V HN 0.817 nan 8.190 nan 0.000 0.425 30 D N 1.587 121.948 120.400 -0.064 0.000 2.596 30 D HA 0.406 5.045 4.640 -0.001 0.000 0.262 30 D C 0.503 176.821 176.300 0.030 0.000 1.210 30 D CA -0.239 53.758 54.000 -0.006 0.000 0.873 30 D CB 3.046 43.834 40.800 -0.021 0.000 1.408 30 D HN 0.363 nan 8.370 nan 0.000 0.441 31 V N -0.583 119.359 119.914 0.047 0.000 2.878 31 V HA 0.139 4.259 4.120 -0.001 0.000 0.250 31 V C 1.144 177.260 176.094 0.036 0.000 1.075 31 V CA 0.471 62.807 62.300 0.061 0.000 1.096 31 V CB -0.112 31.758 31.823 0.078 0.000 0.724 31 V HN 0.382 nan 8.190 nan 0.000 0.467 32 S N 2.059 117.769 115.700 0.017 0.000 2.429 32 S HA 0.138 4.607 4.470 -0.001 0.000 0.292 32 S C 1.569 176.168 174.600 -0.001 0.000 1.183 32 S CA 0.286 58.490 58.200 0.006 0.000 1.088 32 S CB 0.415 63.610 63.200 -0.008 0.000 1.018 32 S HN 0.847 nan 8.310 nan 0.000 0.511 33 S N 3.725 119.427 115.700 0.004 0.000 2.402 33 S HA -0.144 4.325 4.470 -0.001 0.000 0.229 33 S C 1.862 176.457 174.600 -0.009 0.000 1.021 33 S CA 1.393 59.593 58.200 -0.001 0.000 0.974 33 S CB -1.203 61.999 63.200 0.003 0.000 0.800 33 S HN 0.882 nan 8.310 nan 0.000 0.484 34 T N 0.461 115.009 114.554 -0.009 0.000 2.821 34 T HA 0.067 4.416 4.350 -0.001 0.000 0.267 34 T C 1.712 176.398 174.700 -0.023 0.000 1.046 34 T CA 1.056 63.148 62.100 -0.014 0.000 1.139 34 T CB -0.350 68.511 68.868 -0.011 0.000 0.871 34 T HN 0.399 nan 8.240 nan 0.000 0.454 35 K N 0.296 120.679 120.400 -0.028 0.000 2.057 35 K HA 0.043 4.362 4.320 -0.001 0.000 0.206 35 K C 2.227 178.803 176.600 -0.040 0.000 1.050 35 K CA 0.943 57.205 56.287 -0.041 0.000 0.935 35 K CB -0.211 32.261 32.500 -0.047 0.000 0.715 35 K HN 0.224 nan 8.250 nan 0.000 0.439 36 I N 2.063 122.614 120.570 -0.032 0.000 2.226 36 I HA -0.271 3.898 4.170 -0.001 0.000 0.245 36 I C 1.697 177.796 176.117 -0.029 0.000 1.100 36 I CA 1.603 62.884 61.300 -0.032 0.000 1.374 36 I CB -0.985 37.000 38.000 -0.026 0.000 1.057 36 I HN 0.204 nan 8.210 nan 0.000 0.413 37 D N 0.713 121.099 120.400 -0.024 0.000 2.117 37 D HA -0.145 4.495 4.640 -0.001 0.000 0.197 37 D C 2.450 178.735 176.300 -0.025 0.000 0.987 37 D CA 1.006 54.993 54.000 -0.022 0.000 0.829 37 D CB -0.203 40.587 40.800 -0.017 0.000 0.961 37 D HN 0.280 nan 8.370 nan 0.000 0.460 38 L N 0.427 121.632 121.223 -0.029 0.000 2.046 38 L HA -0.133 4.206 4.340 -0.001 0.000 0.208 38 L C 2.571 179.420 176.870 -0.036 0.000 1.077 38 L CA 0.738 55.558 54.840 -0.033 0.000 0.747 38 L CB -0.233 41.802 42.059 -0.040 0.000 0.896 38 L HN 0.004 nan 8.230 nan 0.000 0.432 39 I N -0.228 120.318 120.570 -0.040 0.000 2.315 39 I HA -0.252 3.917 4.170 -0.001 0.000 0.248 39 I C 2.014 178.110 176.117 -0.035 0.000 1.117 39 I CA 0.876 62.151 61.300 -0.042 0.000 1.404 39 I CB -0.269 37.702 38.000 -0.049 0.000 1.071 39 I HN 0.330 nan 8.210 nan 0.000 0.419 40 N N 0.659 119.341 118.700 -0.031 0.000 2.396 40 N HA -0.149 4.591 4.740 -0.001 0.000 0.180 40 N C 1.385 176.881 175.510 -0.022 0.000 1.028 40 N CA 0.927 53.961 53.050 -0.026 0.000 0.893 40 N CB -0.059 38.413 38.487 -0.023 0.000 0.967 40 N HN 0.498 nan 8.380 nan 0.000 0.440 41 Q N -0.604 119.182 119.800 -0.023 0.000 2.365 41 Q HA 0.224 4.563 4.340 -0.001 0.000 0.203 41 Q C 0.613 176.600 176.000 -0.022 0.000 0.929 41 Q CA 0.124 55.914 55.803 -0.020 0.000 0.948 41 Q CB 0.380 29.107 28.738 -0.019 0.000 1.043 41 Q HN 0.277 nan 8.270 nan 0.000 0.505 42 G N 0.206 108.991 108.800 -0.025 0.000 2.198 42 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.260 42 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.260 42 G C 0.032 174.915 174.900 -0.028 0.000 1.025 42 G CA 0.596 45.680 45.100 -0.027 0.000 0.769 42 G HN 0.432 nan 8.290 nan 0.000 0.507 43 K N -0.483 119.898 120.400 -0.032 0.000 2.156 43 K HA 0.886 5.205 4.320 -0.001 0.000 0.254 43 K C 0.332 176.905 176.600 -0.044 0.000 0.950 43 K CA 0.206 56.474 56.287 -0.033 0.000 0.849 43 K CB 1.734 34.217 32.500 -0.029 0.000 1.100 43 K HN 1.213 nan 8.250 nan 0.000 0.434 44 S N 2.177 117.849 115.700 -0.047 0.000 2.489 44 S HA 0.431 4.900 4.470 -0.001 0.000 0.277 44 S C -1.667 172.888 174.600 -0.075 0.000 1.230 44 S CA -1.448 56.713 58.200 -0.065 0.000 1.053 44 S CB 0.842 64.007 63.200 -0.058 0.000 0.955 44 S HN 0.534 nan 8.310 nan 0.000 0.488 45 P HA 0.232 nan 4.420 nan 0.000 0.249 45 P C -0.078 177.133 177.300 -0.148 0.000 1.229 45 P CA 0.234 63.267 63.100 -0.110 0.000 0.788 45 P CB -0.338 31.288 31.700 -0.123 0.000 1.072 46 I N -5.703 114.761 120.570 -0.176 0.000 2.934 46 I HA 0.473 4.642 4.170 -0.001 0.000 0.306 46 I C -0.713 175.366 176.117 -0.063 0.000 1.110 46 I CA -1.772 59.414 61.300 -0.190 0.000 1.019 46 I CB 2.507 40.201 38.000 -0.511 0.000 1.227 46 I HN -0.529 nan 8.210 nan 0.000 0.434 47 V N 2.712 122.638 119.914 0.020 0.000 2.356 47 V HA 0.345 4.464 4.120 -0.001 0.000 0.258 47 V C -0.278 175.863 176.094 0.078 0.000 1.065 47 V CA 0.303 62.630 62.300 0.045 0.000 0.935 47 V CB -0.146 31.712 31.823 0.059 0.000 1.061 47 V HN 0.753 nan 8.190 nan 0.000 0.484 48 E N 7.192 127.419 120.200 0.044 0.000 2.302 48 E HA 0.453 4.802 4.350 -0.001 0.000 0.263 48 E C -2.903 173.716 176.600 0.033 0.000 0.897 48 E CA -2.112 54.322 56.400 0.057 0.000 0.809 48 E CB 2.061 31.794 29.700 0.055 0.000 1.270 48 E HN 0.307 nan 8.360 nan 0.000 0.410 49 P HA 0.121 nan 4.420 nan 0.000 0.256 49 P C 0.675 177.990 177.300 0.024 0.000 1.173 49 P CA 1.531 64.649 63.100 0.030 0.000 0.768 49 P CB 0.557 32.279 31.700 0.036 0.000 0.758 50 G N 2.509 111.317 108.800 0.015 0.000 2.199 50 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.254 50 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.254 50 G C 0.683 175.579 174.900 -0.006 0.000 0.982 50 G CA 0.258 45.363 45.100 0.009 0.000 0.632 50 G HN 0.550 nan 8.290 nan 0.000 0.529 51 L N 1.034 122.251 121.223 -0.010 0.000 2.056 51 L HA 0.322 4.661 4.340 -0.001 0.000 0.207 51 L C 2.910 179.760 176.870 -0.033 0.000 1.078 51 L CA 3.387 58.210 54.840 -0.028 0.000 0.749 51 L CB -1.047 40.991 42.059 -0.035 0.000 0.901 51 L HN 0.662 nan 8.230 nan 0.000 0.433 52 E N -0.071 120.114 120.200 -0.026 0.000 2.049 52 E HA -0.264 4.085 4.350 -0.001 0.000 0.198 52 E C 2.250 178.836 176.600 -0.023 0.000 1.007 52 E CA 2.103 58.488 56.400 -0.026 0.000 0.809 52 E CB -1.504 28.185 29.700 -0.019 0.000 0.749 52 E HN 0.736 nan 8.360 nan 0.000 0.450 53 A N 0.549 123.359 122.820 -0.017 0.000 1.884 53 A HA -0.120 4.199 4.320 -0.001 0.000 0.219 53 A C 2.587 180.157 177.584 -0.022 0.000 1.197 53 A CA 1.911 53.939 52.037 -0.015 0.000 0.637 53 A CB -0.626 18.369 19.000 -0.008 0.000 0.827 53 A HN 0.517 nan 8.150 nan 0.000 0.450 54 L N -1.243 119.962 121.223 -0.029 0.000 2.046 54 L HA -0.192 4.147 4.340 -0.001 0.000 0.208 54 L C 2.490 179.335 176.870 -0.041 0.000 1.077 54 L CA 0.777 55.593 54.840 -0.040 0.000 0.747 54 L CB -0.601 41.423 42.059 -0.060 0.000 0.896 54 L HN 0.295 nan 8.230 nan 0.000 0.432 55 L N 0.103 121.301 121.223 -0.043 0.000 2.046 55 L HA -0.224 4.116 4.340 -0.001 0.000 0.208 55 L C 3.171 180.022 176.870 -0.032 0.000 1.077 55 L CA 2.400 57.215 54.840 -0.041 0.000 0.747 55 L CB -1.691 40.341 42.059 -0.044 0.000 0.896 55 L HN 0.342 nan 8.230 nan 0.000 0.432 56 Q N -0.761 119.023 119.800 -0.027 0.000 2.050 56 Q HA -0.252 4.088 4.340 -0.001 0.000 0.202 56 Q C 2.146 178.134 176.000 -0.019 0.000 0.980 56 Q CA 1.908 57.698 55.803 -0.021 0.000 0.840 56 Q CB -0.932 27.796 28.738 -0.017 0.000 0.898 56 Q HN 0.647 nan 8.270 nan 0.000 0.424 57 Q N -0.420 119.368 119.800 -0.019 0.000 2.096 57 Q HA -0.073 4.266 4.340 -0.001 0.000 0.204 57 Q C 2.456 178.445 176.000 -0.018 0.000 0.982 57 Q CA 1.183 56.975 55.803 -0.017 0.000 0.850 57 Q CB -0.355 28.372 28.738 -0.018 0.000 0.901 57 Q HN 0.742 nan 8.270 nan 0.000 0.422 58 G N 0.944 109.730 108.800 -0.022 0.000 2.440 58 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.218 58 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.218 58 G C 1.468 176.358 174.900 -0.017 0.000 1.154 58 G CA 0.438 45.525 45.100 -0.021 0.000 0.767 58 G HN 0.106 nan 8.290 nan 0.000 0.552 59 R N 0.037 120.526 120.500 -0.019 0.000 2.075 59 R HA -0.008 4.332 4.340 -0.001 0.000 0.232 59 R C 3.079 179.372 176.300 -0.013 0.000 1.126 59 R CA 1.681 57.772 56.100 -0.016 0.000 0.963 59 R CB -1.287 29.003 30.300 -0.018 0.000 0.858 59 R HN 0.543 nan 8.270 nan 0.000 0.435 60 Q N 0.707 120.499 119.800 -0.013 0.000 2.170 60 Q HA -0.108 4.232 4.340 -0.001 0.000 0.203 60 Q C 1.939 177.933 176.000 -0.010 0.000 0.976 60 Q CA 2.071 57.868 55.803 -0.011 0.000 0.858 60 Q CB -1.183 27.549 28.738 -0.010 0.000 0.907 60 Q HN 0.683 nan 8.270 nan 0.000 0.433 61 T N -4.794 109.753 114.554 -0.010 0.000 3.081 61 T HA 0.389 4.739 4.350 -0.001 0.000 0.255 61 T C 1.804 176.499 174.700 -0.008 0.000 1.113 61 T CA 1.030 63.124 62.100 -0.009 0.000 1.082 61 T CB 0.177 69.039 68.868 -0.010 0.000 0.939 61 T HN 1.602 nan 8.240 nan 0.000 0.506 62 G N 1.751 110.546 108.800 -0.008 0.000 2.162 62 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.260 62 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.260 62 G C 0.831 175.729 174.900 -0.003 0.000 0.976 62 G CA 0.312 45.408 45.100 -0.006 0.000 0.655 62 G HN 0.549 nan 8.290 nan 0.000 0.533 63 R N -1.149 119.350 120.500 -0.003 0.000 2.317 63 R HA 0.492 4.831 4.340 -0.001 0.000 0.208 63 R C 0.304 176.607 176.300 0.006 0.000 0.914 63 R CA 0.222 56.325 56.100 0.005 0.000 1.060 63 R CB 0.238 30.542 30.300 0.006 0.000 1.015 63 R HN 0.383 nan 8.270 nan 0.000 0.498 64 L N 0.106 121.326 121.223 -0.004 0.000 2.436 64 L HA 0.465 4.805 4.340 -0.001 0.000 0.268 64 L C -1.106 175.755 176.870 -0.016 0.000 0.974 64 L CA -0.324 54.510 54.840 -0.011 0.000 0.826 64 L CB 2.129 44.176 42.059 -0.020 0.000 1.291 64 L HN 0.027 nan 8.230 nan 0.000 0.406 65 S N 2.175 117.864 115.700 -0.019 0.000 2.579 65 S HA 0.983 5.453 4.470 -0.001 0.000 0.272 65 S C -0.577 174.002 174.600 -0.034 0.000 1.141 65 S CA -0.277 57.909 58.200 -0.024 0.000 0.843 65 S CB 1.482 64.671 63.200 -0.019 0.000 1.122 65 S HN 1.027 nan 8.310 nan 0.000 0.468 66 G N -0.459 108.319 108.800 -0.037 0.000 2.482 66 G HA2 0.743 4.703 3.960 -0.001 0.000 0.317 66 G HA3 0.743 4.703 3.960 -0.001 0.000 0.317 66 G C -0.962 173.911 174.900 -0.045 0.000 1.241 66 G CA -0.640 44.431 45.100 -0.047 0.000 0.967 66 G HN 0.987 nan 8.290 nan 0.000 0.482 67 T N -1.827 112.693 114.554 -0.056 0.000 2.786 67 T HA 0.510 4.859 4.350 -0.001 0.000 0.316 67 T C 0.935 175.611 174.700 -0.040 0.000 1.503 67 T CA 0.458 62.531 62.100 -0.045 0.000 1.019 67 T CB 1.281 70.120 68.868 -0.048 0.000 1.415 67 T HN 0.930 nan 8.240 nan 0.000 0.496 68 T N -1.129 113.417 114.554 -0.013 0.000 3.040 68 T HA 0.250 4.599 4.350 -0.001 0.000 0.250 68 T C 0.405 175.139 174.700 0.057 0.000 1.058 68 T CA 0.025 62.144 62.100 0.030 0.000 0.988 68 T CB -0.008 68.883 68.868 0.039 0.000 0.993 68 T HN 0.464 nan 8.240 nan 0.000 0.519 69 D N 1.976 122.365 120.400 -0.018 0.000 2.470 69 D HA 0.155 4.794 4.640 -0.001 0.000 0.226 69 D C 0.901 177.143 176.300 -0.097 0.000 1.196 69 D CA -1.126 52.811 54.000 -0.105 0.000 0.979 69 D CB -0.213 40.520 40.800 -0.110 0.000 1.059 69 D HN 0.418 nan 8.370 nan 0.000 0.515 70 F N 2.419 122.399 119.950 0.050 0.000 2.216 70 F HA -0.020 4.506 4.527 -0.001 0.000 0.300 70 F C 2.192 178.088 175.800 0.161 0.000 1.085 70 F CA 1.174 59.252 58.000 0.130 0.000 1.326 70 F CB -0.915 38.276 39.000 0.318 0.000 1.027 70 F HN 0.209 nan 8.300 nan 0.000 0.497 71 K N 1.234 121.346 120.400 -0.479 0.000 2.025 71 K HA 0.008 4.327 4.320 -0.001 0.000 0.207 71 K C 2.274 178.836 176.600 -0.063 0.000 1.049 71 K CA 2.262 58.450 56.287 -0.165 0.000 0.933 71 K CB -1.620 30.723 32.500 -0.262 0.000 0.714 71 K HN 0.545 nan 8.250 nan 0.000 0.438 72 K N 0.611 120.950 120.400 -0.103 0.000 2.057 72 K HA 0.285 4.604 4.320 -0.001 0.000 0.207 72 K C 2.692 179.287 176.600 -0.008 0.000 1.049 72 K CA 1.755 58.012 56.287 -0.051 0.000 0.931 72 K CB -1.288 31.176 32.500 -0.060 0.000 0.714 72 K HN 0.779 nan 8.250 nan 0.000 0.440 73 A N 0.638 123.462 122.820 0.006 0.000 1.892 73 A HA -0.054 4.265 4.320 -0.001 0.000 0.218 73 A C 2.609 180.252 177.584 0.100 0.000 1.188 73 A CA 2.013 54.069 52.037 0.030 0.000 0.631 73 A CB -0.641 18.339 19.000 -0.032 0.000 0.822 73 A HN 0.335 nan 8.150 nan 0.000 0.447 74 V N -0.216 119.774 119.914 0.127 0.000 2.307 74 V HA -0.239 3.881 4.120 -0.001 0.000 0.245 74 V C 3.112 179.185 176.094 -0.035 0.000 1.045 74 V CA 2.035 64.354 62.300 0.031 0.000 1.024 74 V CB -1.176 30.611 31.823 -0.061 0.000 0.651 74 V HN 0.666 nan 8.190 nan 0.000 0.449 75 L N -0.738 120.473 121.223 -0.020 0.000 2.079 75 L HA -0.182 4.157 4.340 -0.001 0.000 0.210 75 L C 1.876 178.765 176.870 0.032 0.000 1.081 75 L CA 2.760 57.593 54.840 -0.011 0.000 0.752 75 L CB -1.321 40.726 42.059 -0.019 0.000 0.896 75 L HN 0.430 nan 8.230 nan 0.000 0.433 76 D N -0.467 119.960 120.400 0.046 0.000 2.358 76 D HA 0.287 4.926 4.640 -0.001 0.000 0.224 76 D C 0.598 176.951 176.300 0.089 0.000 1.123 76 D CA 0.901 54.934 54.000 0.054 0.000 0.833 76 D CB 0.181 41.000 40.800 0.032 0.000 0.946 76 D HN 0.788 nan 8.370 nan 0.000 0.505 77 S N -1.263 114.525 115.700 0.148 0.000 2.618 77 S HA 0.414 4.884 4.470 -0.001 0.000 0.277 77 S C 0.010 174.753 174.600 0.239 0.000 1.138 77 S CA -0.797 57.512 58.200 0.182 0.000 0.844 77 S CB 2.591 65.917 63.200 0.210 0.000 1.127 77 S HN -0.230 nan 8.310 nan 0.000 0.474 78 D N -0.127 120.333 120.400 0.100 0.000 2.423 78 D HA 0.218 4.858 4.640 -0.001 0.000 0.212 78 D C 0.201 176.293 176.300 -0.347 0.000 1.060 78 D CA 0.601 54.591 54.000 -0.016 0.000 0.872 78 D CB 1.117 41.916 40.800 -0.001 0.000 1.012 78 D HN 0.362 nan 8.370 nan 0.000 0.503 79 V N 0.298 120.043 119.914 -0.282 0.000 2.841 79 V HA 0.508 4.627 4.120 -0.001 0.000 0.310 79 V C -1.427 174.537 176.094 -0.216 0.000 1.090 79 V CA -0.414 61.637 62.300 -0.414 0.000 0.930 79 V CB 2.291 33.910 31.823 -0.339 0.000 1.014 79 V HN -0.130 nan 8.190 nan 0.000 0.425 80 S N 6.264 121.852 115.700 -0.186 0.000 2.478 80 S HA 0.687 5.156 4.470 -0.001 0.000 0.312 80 S C -0.949 173.630 174.600 -0.035 0.000 1.094 80 S CA -0.224 58.051 58.200 0.125 0.000 1.081 80 S CB 1.118 64.543 63.200 0.375 0.000 1.007 80 S HN 0.573 nan 8.310 nan 0.000 0.475 81 F N 2.442 122.503 119.950 0.185 0.000 2.404 81 F HA 0.475 5.002 4.527 -0.001 0.000 0.345 81 F C 0.453 176.367 175.800 0.191 0.000 1.110 81 F CA -0.697 57.389 58.000 0.144 0.000 1.130 81 F CB 0.683 39.751 39.000 0.113 0.000 1.129 81 F HN 0.366 nan 8.300 nan 0.000 0.500 82 I N 3.746 124.493 120.570 0.294 0.000 2.304 82 I HA 0.168 4.338 4.170 -0.001 0.000 0.291 82 I C -0.409 175.828 176.117 0.201 0.000 1.018 82 I CA -0.104 61.323 61.300 0.212 0.000 1.260 82 I CB 0.889 38.942 38.000 0.088 0.000 1.390 82 I HN 0.667 nan 8.210 nan 0.000 0.475 83 C N 5.839 125.255 119.300 0.194 0.000 2.969 83 C HA 0.191 4.650 4.460 -0.001 0.000 0.260 83 C C 0.816 175.861 174.990 0.091 0.000 1.618 83 C CA -0.541 58.553 59.018 0.127 0.000 1.774 83 C CB -0.778 27.028 27.740 0.109 0.000 3.063 83 C HN 0.640 nan 8.230 nan 0.000 0.506 84 V N 0.287 120.259 119.914 0.097 0.000 3.264 84 V HA 0.816 4.936 4.120 -0.001 0.000 0.304 84 V C 0.817 176.923 176.094 0.019 0.000 1.086 84 V CA 0.154 62.480 62.300 0.044 0.000 1.090 84 V CB 0.073 31.942 31.823 0.076 0.000 1.112 84 V HN 0.390 nan 8.190 nan 0.000 0.472 85 G N 0.800 109.550 108.800 -0.083 0.000 2.491 85 G HA2 0.479 4.439 3.960 -0.001 0.000 0.242 85 G HA3 0.479 4.439 3.960 -0.001 0.000 0.242 85 G C 0.255 175.220 174.900 0.108 0.000 1.266 85 G CA 0.280 45.351 45.100 -0.048 0.000 0.844 85 G HN 1.684 nan 8.290 nan 0.000 0.571 86 T N 0.063 114.683 114.554 0.110 0.000 3.542 86 T HA 0.474 4.823 4.350 -0.001 0.000 0.276 86 T C -2.101 172.675 174.700 0.127 0.000 1.412 86 T CA -1.205 60.983 62.100 0.145 0.000 1.664 86 T CB 1.370 70.309 68.868 0.118 0.000 0.863 86 T HN 0.466 nan 8.240 nan 0.000 0.661 87 P HA 0.413 nan 4.420 nan 0.000 0.277 87 P C -0.198 177.164 177.300 0.104 0.000 1.276 87 P CA -0.360 62.809 63.100 0.115 0.000 0.788 87 P CB 0.779 32.562 31.700 0.137 0.000 1.114 88 S N -0.335 115.415 115.700 0.082 0.000 2.565 88 S HA 0.189 4.658 4.470 -0.001 0.000 0.274 88 S C 0.472 175.107 174.600 0.059 0.000 1.309 88 S CA -0.563 57.679 58.200 0.069 0.000 1.043 88 S CB 0.337 63.571 63.200 0.058 0.000 0.939 88 S HN 0.257 nan 8.310 nan 0.000 0.504 89 K N 1.572 122.000 120.400 0.047 0.000 2.117 89 K HA 0.313 4.633 4.320 -0.001 0.000 0.240 89 K C 1.755 178.373 176.600 0.030 0.000 1.031 89 K CA -0.356 55.951 56.287 0.033 0.000 0.909 89 K CB 0.107 32.620 32.500 0.022 0.000 1.097 89 K HN 0.552 nan 8.250 nan 0.000 0.492 90 K N 1.157 121.571 120.400 0.023 0.000 2.103 90 K HA -0.178 4.142 4.320 -0.001 0.000 0.207 90 K C 1.323 177.935 176.600 0.019 0.000 1.048 90 K CA 2.321 58.620 56.287 0.020 0.000 0.930 90 K CB -1.096 31.413 32.500 0.015 0.000 0.716 90 K HN 0.783 nan 8.250 nan 0.000 0.444 91 N N -0.983 117.727 118.700 0.017 0.000 2.461 91 N HA 0.155 4.895 4.740 -0.001 0.000 0.188 91 N C 1.311 176.833 175.510 0.020 0.000 1.134 91 N CA 1.142 54.201 53.050 0.016 0.000 0.878 91 N CB 0.274 38.768 38.487 0.012 0.000 0.972 91 N HN 0.742 nan 8.380 nan 0.000 0.456 92 G N -0.574 108.242 108.800 0.027 0.000 2.234 92 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.235 92 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.235 92 G C -0.208 174.715 174.900 0.039 0.000 0.997 92 G CA 0.204 45.325 45.100 0.034 0.000 0.623 92 G HN 0.630 nan 8.290 nan 0.000 0.514 93 D N 0.126 120.544 120.400 0.030 0.000 2.360 93 D HA 0.450 5.089 4.640 -0.001 0.000 0.242 93 D C 0.855 177.182 176.300 0.045 0.000 1.184 93 D CA -0.460 53.557 54.000 0.029 0.000 0.930 93 D CB 0.664 41.473 40.800 0.016 0.000 1.161 93 D HN 0.360 nan 8.370 nan 0.000 0.447 94 L N 1.818 123.071 121.223 0.051 0.000 2.380 94 L HA 0.173 4.512 4.340 -0.001 0.000 0.273 94 L C -0.248 176.657 176.870 0.058 0.000 1.138 94 L CA -0.205 54.680 54.840 0.076 0.000 0.832 94 L CB 0.807 42.925 42.059 0.098 0.000 1.124 94 L HN 0.306 nan 8.230 nan 0.000 0.454 95 D N 4.670 125.112 120.400 0.070 0.000 2.317 95 D HA 0.189 4.828 4.640 -0.001 0.000 0.234 95 D C 0.338 176.670 176.300 0.053 0.000 1.112 95 D CA -0.026 54.002 54.000 0.046 0.000 0.840 95 D CB 1.094 41.925 40.800 0.052 0.000 1.078 95 D HN 0.517 nan 8.370 nan 0.000 0.486 96 L N 3.193 124.427 121.223 0.017 0.000 2.653 96 L HA 0.264 4.604 4.340 -0.001 0.000 0.231 96 L C 2.203 179.057 176.870 -0.026 0.000 1.153 96 L CA -0.182 54.672 54.840 0.022 0.000 0.933 96 L CB 0.427 42.497 42.059 0.018 0.000 1.175 96 L HN 0.501 nan 8.230 nan 0.000 0.473 97 G N 0.096 108.825 108.800 -0.119 0.000 2.446 97 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.217 97 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.217 97 G C 1.206 175.971 174.900 -0.224 0.000 1.168 97 G CA 0.870 45.828 45.100 -0.237 0.000 0.771 97 G HN 0.281 nan 8.290 nan 0.000 0.551 98 Y N 0.570 120.872 120.300 0.004 0.000 2.200 98 Y HA 0.041 4.591 4.550 -0.001 0.000 0.290 98 Y C 2.859 178.754 175.900 -0.009 0.000 1.137 98 Y CA 0.220 58.322 58.100 0.003 0.000 1.163 98 Y CB -0.291 38.183 38.460 0.023 0.000 0.988 98 Y HN 0.063 nan 8.280 nan 0.000 0.518 99 I N 0.482 121.139 120.570 0.144 0.000 2.127 99 I HA -0.295 3.874 4.170 -0.001 0.000 0.241 99 I C 2.053 178.172 176.117 0.002 0.000 1.075 99 I CA 1.764 63.104 61.300 0.066 0.000 1.334 99 I CB -1.127 36.912 38.000 0.064 0.000 1.040 99 I HN 0.357 nan 8.210 nan 0.000 0.405 100 E N 0.250 120.442 120.200 -0.013 0.000 2.085 100 E HA -0.198 4.151 4.350 -0.001 0.000 0.194 100 E C 2.101 178.660 176.600 -0.068 0.000 0.994 100 E CA 1.969 58.345 56.400 -0.041 0.000 0.801 100 E CB -0.158 29.514 29.700 -0.046 0.000 0.743 100 E HN 0.455 nan 8.360 nan 0.000 0.453 101 T N 0.530 115.046 114.554 -0.065 0.000 2.708 101 T HA -0.120 4.230 4.350 -0.001 0.000 0.266 101 T C 2.064 176.674 174.700 -0.150 0.000 1.037 101 T CA 1.090 63.133 62.100 -0.095 0.000 1.146 101 T CB -0.157 68.679 68.868 -0.053 0.000 0.865 101 T HN -0.018 nan 8.240 nan 0.000 0.435 102 V N 0.856 120.696 119.914 -0.123 0.000 2.407 102 V HA -0.188 3.931 4.120 -0.001 0.000 0.248 102 V C 2.786 178.695 176.094 -0.308 0.000 1.055 102 V CA 1.247 63.400 62.300 -0.245 0.000 1.049 102 V CB -0.782 30.913 31.823 -0.213 0.000 0.662 102 V HN 0.612 nan 8.190 nan 0.000 0.455 103 C N -0.305 118.878 119.300 -0.194 0.000 2.429 103 C HA -0.126 4.334 4.460 -0.001 0.000 0.277 103 C C 2.901 177.795 174.990 -0.159 0.000 1.262 103 C CA 0.856 59.774 59.018 -0.167 0.000 1.733 103 C CB -1.105 26.581 27.740 -0.091 0.000 2.010 103 C HN 0.505 nan 8.230 nan 0.000 0.483 104 R N 0.743 121.159 120.500 -0.140 0.000 2.081 104 R HA -0.137 4.203 4.340 -0.001 0.000 0.235 104 R C 2.125 178.350 176.300 -0.126 0.000 1.131 104 R CA 1.497 57.530 56.100 -0.110 0.000 0.960 104 R CB -0.309 29.924 30.300 -0.112 0.000 0.856 104 R HN 0.667 nan 8.270 nan 0.000 0.436 105 E N 0.484 120.519 120.200 -0.276 0.000 2.031 105 E HA -0.193 4.157 4.350 -0.001 0.000 0.193 105 E C 2.056 178.610 176.600 -0.076 0.000 0.994 105 E CA 1.266 57.414 56.400 -0.420 0.000 0.800 105 E CB -0.137 29.022 29.700 -0.902 0.000 0.752 105 E HN 0.310 nan 8.360 nan 0.000 0.447 106 I N 0.925 121.381 120.570 -0.190 0.000 2.226 106 I HA -0.194 3.975 4.170 -0.001 0.000 0.245 106 I C 2.564 178.610 176.117 -0.117 0.000 1.100 106 I CA 1.188 62.398 61.300 -0.150 0.000 1.374 106 I CB -0.563 37.264 38.000 -0.289 0.000 1.057 106 I HN 0.188 nan 8.210 nan 0.000 0.413 107 G N 0.560 109.280 108.800 -0.134 0.000 2.442 107 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.219 107 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.219 107 G C 1.622 176.506 174.900 -0.028 0.000 1.141 107 G CA 0.557 45.571 45.100 -0.143 0.000 0.763 107 G HN 0.368 nan 8.290 nan 0.000 0.554 108 F N 2.273 122.187 119.950 -0.059 0.000 2.134 108 F HA 0.103 4.630 4.527 -0.001 0.000 0.299 108 F C 2.712 178.525 175.800 0.021 0.000 1.097 108 F CA 1.494 59.500 58.000 0.009 0.000 1.264 108 F CB -0.091 38.956 39.000 0.078 0.000 1.001 108 F HN 0.209 nan 8.300 nan 0.000 0.479 109 A N 0.763 123.668 122.820 0.141 0.000 2.014 109 A HA -0.046 4.273 4.320 -0.001 0.000 0.218 109 A C 2.138 179.638 177.584 -0.140 0.000 1.163 109 A CA 1.390 53.433 52.037 0.011 0.000 0.652 109 A CB -1.329 17.762 19.000 0.152 0.000 0.808 109 A HN 0.651 nan 8.150 nan 0.000 0.449 110 I N -3.375 117.096 120.570 -0.165 0.000 3.419 110 I HA 0.084 4.254 4.170 -0.001 0.000 0.286 110 I C 2.061 178.097 176.117 -0.136 0.000 1.268 110 I CA 0.862 62.060 61.300 -0.170 0.000 1.414 110 I CB -0.255 37.632 38.000 -0.190 0.000 1.074 110 I HN 0.240 nan 8.210 nan 0.000 0.457 111 R N 1.982 122.380 120.500 -0.170 0.000 2.103 111 R HA -0.211 4.128 4.340 -0.001 0.000 0.242 111 R C 2.052 178.276 176.300 -0.127 0.000 1.142 111 R CA 2.509 58.520 56.100 -0.149 0.000 0.960 111 R CB -0.225 29.951 30.300 -0.207 0.000 0.858 111 R HN 0.635 nan 8.270 nan 0.000 0.439 112 E N 1.081 121.185 120.200 -0.160 0.000 2.481 112 E HA 0.045 4.394 4.350 -0.001 0.000 0.198 112 E C 0.229 176.782 176.600 -0.079 0.000 1.027 112 E CA -0.059 56.271 56.400 -0.116 0.000 0.900 112 E CB 0.098 29.713 29.700 -0.142 0.000 0.993 112 E HN 0.328 nan 8.360 nan 0.000 0.482 113 K N 1.248 121.603 120.400 -0.076 0.000 2.316 113 K HA 0.173 4.493 4.320 -0.001 0.000 0.289 113 K C 1.322 177.916 176.600 -0.010 0.000 1.070 113 K CA 0.481 56.743 56.287 -0.043 0.000 0.928 113 K CB 0.874 33.340 32.500 -0.055 0.000 1.039 113 K HN 0.254 nan 8.250 nan 0.000 0.480 114 S N 3.216 118.916 115.700 -0.000 0.000 2.371 114 S HA -0.103 4.366 4.470 -0.001 0.000 0.224 114 S C 0.379 174.998 174.600 0.031 0.000 1.029 114 S CA 0.329 58.536 58.200 0.013 0.000 0.978 114 S CB -0.230 62.974 63.200 0.008 0.000 0.833 114 S HN 0.733 nan 8.310 nan 0.000 0.466 115 E N 2.089 122.312 120.200 0.038 0.000 2.390 115 E HA 0.153 4.502 4.350 -0.001 0.000 0.261 115 E C -0.149 176.501 176.600 0.082 0.000 1.076 115 E CA -0.657 55.774 56.400 0.052 0.000 0.905 115 E CB 0.435 30.165 29.700 0.050 0.000 0.984 115 E HN 0.394 nan 8.360 nan 0.000 0.427 116 R N 1.527 122.075 120.500 0.080 0.000 2.538 116 R HA -0.025 4.314 4.340 -0.001 0.000 0.282 116 R C -0.643 175.742 176.300 0.142 0.000 1.009 116 R CA 0.102 56.266 56.100 0.106 0.000 1.063 116 R CB 0.098 30.438 30.300 0.067 0.000 0.945 116 R HN 0.550 nan 8.270 nan 0.000 0.414 117 H N 1.238 120.354 119.070 0.076 0.000 2.533 117 H HA 0.372 4.927 4.556 -0.001 0.000 0.343 117 H C -0.963 174.417 175.328 0.086 0.000 1.160 117 H CA -0.033 56.050 56.048 0.059 0.000 1.218 117 H CB 1.861 31.641 29.762 0.030 0.000 1.566 117 H HN 0.519 nan 8.280 nan 0.000 0.522 118 T N 3.586 117.898 114.554 -0.402 0.000 2.848 118 T HA 0.420 4.769 4.350 -0.001 0.000 0.285 118 T C -1.045 173.518 174.700 -0.228 0.000 0.995 118 T CA -0.690 61.292 62.100 -0.196 0.000 0.970 118 T CB 0.932 69.676 68.868 -0.207 0.000 0.976 118 T HN 0.318 nan 8.240 nan 0.000 0.441 119 V N 3.853 123.746 119.914 -0.035 0.000 2.448 119 V HA 0.590 4.709 4.120 -0.001 0.000 0.295 119 V C -0.419 175.637 176.094 -0.064 0.000 1.025 119 V CA -0.735 61.546 62.300 -0.032 0.000 0.859 119 V CB 1.728 33.587 31.823 0.059 0.000 0.988 119 V HN 0.705 nan 8.190 nan 0.000 0.431 120 V N 5.350 125.178 119.914 -0.144 0.000 2.444 120 V HA 0.414 4.533 4.120 -0.001 0.000 0.294 120 V C -0.201 175.927 176.094 0.057 0.000 1.022 120 V CA -0.700 61.546 62.300 -0.091 0.000 0.850 120 V CB 2.039 33.689 31.823 -0.287 0.000 0.992 120 V HN 0.607 nan 8.190 nan 0.000 0.426 121 V N 6.389 126.355 119.914 0.087 0.000 2.385 121 V HA 0.373 4.492 4.120 -0.001 0.000 0.269 121 V C 1.130 177.303 176.094 0.132 0.000 1.043 121 V CA -0.268 62.097 62.300 0.108 0.000 0.906 121 V CB 0.884 32.752 31.823 0.075 0.000 0.995 121 V HN 0.836 nan 8.190 nan 0.000 0.467 122 R N 1.622 122.217 120.500 0.160 0.000 2.254 122 R HA 0.157 4.497 4.340 -0.001 0.000 0.193 122 R C 0.809 177.128 176.300 0.031 0.000 0.929 122 R CA -0.023 56.137 56.100 0.100 0.000 1.038 122 R CB 0.321 30.692 30.300 0.119 0.000 1.009 122 R HN 0.607 nan 8.270 nan 0.000 0.512 123 S N 1.616 117.350 115.700 0.058 0.000 2.558 123 S HA 0.001 4.471 4.470 -0.001 0.000 0.288 123 S C 0.195 174.804 174.600 0.016 0.000 1.318 123 S CA 0.393 58.616 58.200 0.038 0.000 1.056 123 S CB 1.008 64.248 63.200 0.067 0.000 0.853 123 S HN 0.087 nan 8.310 nan 0.000 0.505 124 T N 3.631 118.174 114.554 -0.019 0.000 2.779 124 T HA 0.439 4.789 4.350 -0.001 0.000 0.296 124 T C 0.120 174.862 174.700 0.070 0.000 0.938 124 T CA -0.444 61.621 62.100 -0.058 0.000 1.119 124 T CB -0.165 68.577 68.868 -0.210 0.000 0.891 124 T HN 0.548 nan 8.240 nan 0.000 0.526 125 V N 2.045 122.066 119.914 0.178 0.000 3.007 125 V HA 0.657 4.776 4.120 -0.001 0.000 0.311 125 V C -0.620 175.702 176.094 0.380 0.000 1.120 125 V CA -1.474 60.979 62.300 0.255 0.000 0.980 125 V CB 1.559 33.467 31.823 0.141 0.000 1.033 125 V HN 0.424 nan 8.190 nan 0.000 0.429 126 L N 3.232 124.578 121.223 0.204 0.000 2.467 126 L HA 0.464 4.803 4.340 -0.001 0.000 0.270 126 L C -2.106 174.770 176.870 0.010 0.000 1.205 126 L CA -1.492 53.316 54.840 -0.054 0.000 0.828 126 L CB -0.186 41.782 42.059 -0.151 0.000 1.101 126 L HN 0.586 nan 8.230 nan 0.000 0.479 127 P HA 0.193 nan 4.420 nan 0.000 0.264 127 P C 0.636 177.940 177.300 0.007 0.000 1.183 127 P CA 0.929 64.038 63.100 0.016 0.000 0.763 127 P CB 0.557 32.258 31.700 0.002 0.000 0.807 128 G N 1.980 110.794 108.800 0.024 0.000 2.232 128 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.226 128 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.226 128 G C 1.226 176.141 174.900 0.025 0.000 0.996 128 G CA 0.476 45.587 45.100 0.019 0.000 0.626 128 G HN 0.447 nan 8.290 nan 0.000 0.509 129 T N 0.942 115.516 114.554 0.034 0.000 2.708 129 T HA -0.053 4.297 4.350 -0.001 0.000 0.266 129 T C 2.477 177.203 174.700 0.042 0.000 1.037 129 T CA 1.942 64.066 62.100 0.040 0.000 1.146 129 T CB -0.253 68.650 68.868 0.057 0.000 0.865 129 T HN 0.301 nan 8.240 nan 0.000 0.435 130 V N 2.551 122.494 119.914 0.048 0.000 2.307 130 V HA -0.158 3.962 4.120 -0.001 0.000 0.245 130 V C 2.345 178.465 176.094 0.043 0.000 1.045 130 V CA 1.542 63.872 62.300 0.049 0.000 1.024 130 V CB -0.598 31.256 31.823 0.051 0.000 0.651 130 V HN 0.446 nan 8.190 nan 0.000 0.449 131 N N 0.751 119.472 118.700 0.035 0.000 2.216 131 N HA -0.087 4.653 4.740 -0.001 0.000 0.183 131 N C 1.466 176.992 175.510 0.026 0.000 1.017 131 N CA 1.209 54.275 53.050 0.027 0.000 0.861 131 N CB -0.390 38.109 38.487 0.021 0.000 0.986 131 N HN 0.486 nan 8.380 nan 0.000 0.428 132 N N -0.486 118.229 118.700 0.025 0.000 2.282 132 N HA 0.107 4.846 4.740 -0.001 0.000 0.185 132 N C 1.141 176.664 175.510 0.022 0.000 1.099 132 N CA 0.209 53.271 53.050 0.021 0.000 0.878 132 N CB 1.058 39.553 38.487 0.015 0.000 0.993 132 N HN 0.062 nan 8.380 nan 0.000 0.481 133 V N -0.576 119.354 119.914 0.026 0.000 3.054 133 V HA 0.081 4.200 4.120 -0.001 0.000 0.227 133 V C 2.152 178.262 176.094 0.028 0.000 1.252 133 V CA 0.242 62.556 62.300 0.022 0.000 1.279 133 V CB -0.068 31.766 31.823 0.020 0.000 1.118 133 V HN -0.167 nan 8.190 nan 0.000 0.504 134 V N 0.791 120.727 119.914 0.036 0.000 2.233 134 V HA -0.268 3.851 4.120 -0.001 0.000 0.247 134 V C 2.255 178.392 176.094 0.072 0.000 1.050 134 V CA 2.606 64.931 62.300 0.042 0.000 1.010 134 V CB -0.481 31.373 31.823 0.051 0.000 0.637 134 V HN 0.421 nan 8.190 nan 0.000 0.444 135 I N 0.010 120.636 120.570 0.092 0.000 2.179 135 I HA -0.159 4.010 4.170 -0.001 0.000 0.242 135 I C -0.119 176.075 176.117 0.128 0.000 1.088 135 I CA 1.741 63.126 61.300 0.141 0.000 1.357 135 I CB -1.455 36.600 38.000 0.092 0.000 1.051 135 I HN 0.368 nan 8.210 nan 0.000 0.409 136 P HA -0.156 nan 4.420 nan 0.000 0.215 136 P C 1.952 179.283 177.300 0.051 0.000 1.153 136 P CA 1.458 64.594 63.100 0.059 0.000 0.853 136 P CB 0.025 31.747 31.700 0.036 0.000 0.788 137 L N -1.322 119.922 121.223 0.035 0.000 2.027 137 L HA -0.150 4.190 4.340 -0.001 0.000 0.206 137 L C 2.457 179.327 176.870 0.001 0.000 1.074 137 L CA 1.465 56.311 54.840 0.011 0.000 0.745 137 L CB -0.756 41.297 42.059 -0.010 0.000 0.898 137 L HN -0.090 nan 8.230 nan 0.000 0.433 138 I N -0.535 120.034 120.570 -0.001 0.000 2.315 138 I HA -0.260 3.909 4.170 -0.001 0.000 0.248 138 I C 2.430 178.528 176.117 -0.031 0.000 1.117 138 I CA 1.218 62.462 61.300 -0.093 0.000 1.404 138 I CB -0.305 37.565 38.000 -0.218 0.000 1.071 138 I HN 0.309 nan 8.210 nan 0.000 0.419 139 E N 0.808 121.090 120.200 0.137 0.000 2.051 139 E HA -0.233 4.117 4.350 -0.001 0.000 0.192 139 E C 1.682 178.332 176.600 0.084 0.000 0.991 139 E CA 1.398 57.907 56.400 0.182 0.000 0.799 139 E CB -0.111 29.697 29.700 0.180 0.000 0.748 139 E HN 0.438 nan 8.360 nan 0.000 0.449 140 D N -0.040 120.393 120.400 0.056 0.000 2.144 140 D HA -0.120 4.519 4.640 -0.001 0.000 0.199 140 D C 1.797 178.116 176.300 0.031 0.000 0.984 140 D CA 0.813 54.836 54.000 0.038 0.000 0.834 140 D CB -0.202 40.615 40.800 0.029 0.000 0.955 140 D HN 0.211 nan 8.370 nan 0.000 0.465 141 C N -0.167 119.146 119.300 0.020 0.000 2.533 141 C HA 0.079 4.539 4.460 -0.001 0.000 0.272 141 C C 2.636 177.632 174.990 0.009 0.000 1.371 141 C CA 0.751 59.790 59.018 0.034 0.000 1.758 141 C CB -0.654 27.110 27.740 0.041 0.000 1.972 141 C HN 0.384 nan 8.230 nan 0.000 0.522 142 S N -0.291 115.396 115.700 -0.021 0.000 2.497 142 S HA 0.321 4.790 4.470 -0.001 0.000 0.218 142 S C 1.568 176.167 174.600 -0.002 0.000 1.023 142 S CA 1.059 59.231 58.200 -0.046 0.000 0.913 142 S CB -0.252 62.882 63.200 -0.110 0.000 0.800 142 S HN 0.994 nan 8.310 nan 0.000 0.505 143 G N 1.281 110.100 108.800 0.031 0.000 2.179 143 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.257 143 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.257 143 G C -0.122 174.820 174.900 0.069 0.000 1.010 143 G CA 0.690 45.814 45.100 0.041 0.000 0.736 143 G HN 0.645 nan 8.290 nan 0.000 0.513 144 K N -0.700 119.777 120.400 0.127 0.000 2.395 144 K HA 0.813 5.132 4.320 -0.001 0.000 0.245 144 K C 0.033 176.792 176.600 0.265 0.000 1.017 144 K CA -0.251 56.153 56.287 0.194 0.000 0.852 144 K CB 1.558 34.216 32.500 0.263 0.000 1.311 144 K HN 0.374 nan 8.250 nan 0.000 0.452 145 K N 0.495 120.974 120.400 0.132 0.000 2.207 145 K HA 0.697 5.016 4.320 -0.001 0.000 0.255 145 K C -0.480 175.846 176.600 -0.456 0.000 0.941 145 K CA -0.594 55.669 56.287 -0.040 0.000 0.825 145 K CB 1.526 33.995 32.500 -0.052 0.000 1.119 145 K HN 0.730 nan 8.250 nan 0.000 0.430 146 A N 0.464 122.904 122.820 -0.633 0.000 2.462 146 A HA 0.581 4.900 4.320 -0.001 0.000 0.243 146 A C 1.737 178.991 177.584 -0.550 0.000 1.076 146 A CA 1.171 52.580 52.037 -1.046 0.000 0.773 146 A CB -0.604 18.098 19.000 -0.496 0.000 1.010 146 A HN 2.484 nan 8.150 nan 0.000 0.493 147 G N 0.478 108.973 108.800 -0.508 0.000 4.039 147 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.220 147 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.220 147 G C 1.499 176.283 174.900 -0.193 0.000 1.391 147 G CA 1.188 46.137 45.100 -0.252 0.000 0.920 147 G HN 2.106 nan 8.290 nan 0.000 0.599 148 V N 0.558 120.361 119.914 -0.185 0.000 2.407 148 V HA 0.092 4.212 4.120 -0.001 0.000 0.245 148 V C 2.015 178.062 176.094 -0.078 0.000 1.041 148 V CA 3.158 65.394 62.300 -0.106 0.000 1.040 148 V CB -0.272 31.506 31.823 -0.074 0.000 0.671 148 V HN 0.493 nan 8.190 nan 0.000 0.455 149 D N -0.416 119.927 120.400 -0.097 0.000 2.394 149 D HA 0.187 4.826 4.640 -0.001 0.000 0.226 149 D C 0.380 176.757 176.300 0.129 0.000 0.990 149 D CA 0.751 54.768 54.000 0.029 0.000 0.902 149 D CB 0.423 41.285 40.800 0.102 0.000 1.038 149 D HN 0.649 nan 8.370 nan 0.000 0.499 150 F N -0.162 119.796 119.950 0.014 0.000 2.565 150 F HA 0.721 5.248 4.527 -0.001 0.000 0.313 150 F C 0.211 176.011 175.800 0.001 0.000 1.091 150 F CA -1.619 56.394 58.000 0.021 0.000 0.915 150 F CB 1.175 40.202 39.000 0.044 0.000 1.208 150 F HN -0.204 nan 8.300 nan 0.000 0.453 151 G N 1.505 110.374 108.800 0.114 0.000 2.483 151 G HA2 0.512 4.471 3.960 -0.001 0.000 0.248 151 G HA3 0.512 4.471 3.960 -0.001 0.000 0.248 151 G C -1.443 173.505 174.900 0.079 0.000 1.248 151 G CA -0.569 44.539 45.100 0.014 0.000 0.838 151 G HN 0.750 nan 8.290 nan 0.000 0.566 152 V N 1.087 121.003 119.914 0.003 0.000 2.733 152 V HA 0.864 4.984 4.120 -0.001 0.000 0.306 152 V C 0.465 176.566 176.094 0.012 0.000 1.084 152 V CA 0.070 62.397 62.300 0.045 0.000 0.905 152 V CB 1.641 33.492 31.823 0.046 0.000 1.010 152 V HN 1.273 nan 8.190 nan 0.000 0.424 153 G N 1.931 110.744 108.800 0.020 0.000 2.687 153 G HA2 0.702 4.661 3.960 -0.001 0.000 0.291 153 G HA3 0.702 4.661 3.960 -0.001 0.000 0.291 153 G C -1.328 173.598 174.900 0.044 0.000 1.420 153 G CA -0.451 44.664 45.100 0.026 0.000 0.796 153 G HN 0.531 nan 8.290 nan 0.000 0.485 154 T N 0.284 114.873 114.554 0.058 0.000 2.876 154 T HA 0.600 4.949 4.350 -0.001 0.000 0.289 154 T C -0.680 174.071 174.700 0.085 0.000 1.014 154 T CA -0.677 61.465 62.100 0.070 0.000 0.986 154 T CB 1.261 70.165 68.868 0.060 0.000 1.021 154 T HN 0.564 nan 8.240 nan 0.000 0.458 155 N N 3.590 122.345 118.700 0.092 0.000 2.751 155 N HA 0.256 4.996 4.740 -0.001 0.000 0.238 155 N C -3.041 172.454 175.510 -0.025 0.000 1.351 155 N CA -1.311 51.790 53.050 0.085 0.000 0.751 155 N CB 1.400 40.034 38.487 0.244 0.000 1.342 155 N HN 0.224 nan 8.380 nan 0.000 0.540 156 P HA 0.030 nan 4.420 nan 0.000 0.267 156 P C -0.828 176.119 177.300 -0.589 0.000 1.200 156 P CA 0.321 63.211 63.100 -0.351 0.000 0.772 156 P CB 0.580 32.018 31.700 -0.436 0.000 0.855 157 E N 1.024 120.887 120.200 -0.561 0.000 2.214 157 E HA 0.460 4.809 4.350 -0.001 0.000 0.274 157 E C -1.018 175.186 176.600 -0.661 0.000 0.977 157 E CA -0.375 55.729 56.400 -0.493 0.000 0.827 157 E CB 0.499 30.084 29.700 -0.191 0.000 1.130 157 E HN 0.235 nan 8.360 nan 0.000 0.394 158 F N 0.910 120.849 119.950 -0.017 0.000 2.724 158 F HA 0.304 4.831 4.527 -0.001 0.000 0.310 158 F C -0.150 175.672 175.800 0.036 0.000 1.107 158 F CA -0.613 57.398 58.000 0.019 0.000 1.218 158 F CB 0.244 39.253 39.000 0.015 0.000 1.042 158 F HN 0.291 nan 8.300 nan 0.000 0.540 159 L N 1.826 123.129 121.223 0.133 0.000 2.525 159 L HA 0.147 4.486 4.340 -0.001 0.000 0.278 159 L C 0.463 177.396 176.870 0.105 0.000 1.218 159 L CA 0.360 55.272 54.840 0.121 0.000 0.878 159 L CB 0.215 42.339 42.059 0.108 0.000 1.127 159 L HN 0.108 nan 8.230 nan 0.000 0.492 160 R N 2.305 122.862 120.500 0.095 0.000 2.407 160 R HA 0.301 4.641 4.340 -0.001 0.000 0.303 160 R C -0.483 175.853 176.300 0.059 0.000 0.981 160 R CA -0.768 55.370 56.100 0.064 0.000 0.905 160 R CB 1.403 31.730 30.300 0.044 0.000 1.099 160 R HN 0.551 nan 8.270 nan 0.000 0.459 161 E N 1.056 121.277 120.200 0.035 0.000 2.414 161 E HA -0.079 4.271 4.350 -0.001 0.000 0.263 161 E C 0.331 176.957 176.600 0.043 0.000 1.000 161 E CA 0.872 57.298 56.400 0.043 0.000 0.914 161 E CB 0.676 30.350 29.700 -0.043 0.000 0.948 161 E HN 0.861 nan 8.360 nan 0.000 0.444 162 S N 0.666 116.408 115.700 0.070 0.000 2.154 162 S HA -0.228 4.241 4.470 -0.001 0.000 0.247 162 S C 0.760 175.394 174.600 0.057 0.000 1.170 162 S CA 1.391 59.625 58.200 0.058 0.000 1.419 162 S CB -1.799 61.423 63.200 0.037 0.000 1.768 162 S HN 0.779 nan 8.310 nan 0.000 0.587 163 T N -1.869 112.724 114.554 0.064 0.000 3.393 163 T HA 0.819 5.168 4.350 -0.001 0.000 0.298 163 T C 1.448 176.205 174.700 0.094 0.000 1.004 163 T CA 0.787 62.931 62.100 0.073 0.000 0.956 163 T CB 0.508 69.415 68.868 0.064 0.000 1.182 163 T HN 1.257 nan 8.240 nan 0.000 0.497 164 A N 1.672 124.549 122.820 0.095 0.000 1.940 164 A HA 0.130 4.450 4.320 -0.001 0.000 0.219 164 A C 2.045 179.708 177.584 0.132 0.000 1.176 164 A CA 1.224 53.329 52.037 0.112 0.000 0.631 164 A CB -0.659 18.404 19.000 0.105 0.000 0.814 164 A HN 0.628 nan 8.150 nan 0.000 0.446 165 I N -0.373 120.258 120.570 0.103 0.000 2.286 165 I HA -0.179 3.990 4.170 -0.001 0.000 0.245 165 I C 3.092 179.300 176.117 0.152 0.000 1.104 165 I CA 1.465 62.823 61.300 0.098 0.000 1.397 165 I CB -0.271 37.757 38.000 0.047 0.000 1.072 165 I HN 0.405 nan 8.210 nan 0.000 0.417 166 K N 0.162 120.662 120.400 0.166 0.000 2.097 166 K HA -0.209 4.110 4.320 -0.001 0.000 0.206 166 K C 1.636 178.394 176.600 0.263 0.000 1.049 166 K CA 2.001 58.441 56.287 0.254 0.000 0.933 166 K CB -0.957 31.678 32.500 0.225 0.000 0.717 166 K HN 0.305 nan 8.250 nan 0.000 0.442 167 D N -1.243 119.273 120.400 0.194 0.000 2.178 167 D HA -0.080 4.559 4.640 -0.001 0.000 0.202 167 D C 1.720 178.107 176.300 0.146 0.000 0.974 167 D CA 1.014 55.114 54.000 0.168 0.000 0.841 167 D CB -0.252 40.632 40.800 0.141 0.000 0.953 167 D HN 0.596 nan 8.370 nan 0.000 0.478 168 Y N 1.839 122.166 120.300 0.045 0.000 2.184 168 Y HA -0.148 4.402 4.550 -0.001 0.000 0.290 168 Y C 1.697 177.567 175.900 -0.050 0.000 1.129 168 Y CA 1.466 59.571 58.100 0.008 0.000 1.144 168 Y CB 0.040 38.499 38.460 -0.001 0.000 0.995 168 Y HN -0.156 nan 8.280 nan 0.000 0.513 169 D N -0.599 119.864 120.400 0.105 0.000 2.183 169 D HA -0.109 4.531 4.640 -0.001 0.000 0.203 169 D C -0.146 175.778 176.300 -0.627 0.000 0.969 169 D CA 1.288 55.118 54.000 -0.283 0.000 0.842 169 D CB -0.131 40.363 40.800 -0.510 0.000 0.957 169 D HN 0.261 nan 8.370 nan 0.000 0.484 170 F N 1.303 121.292 119.950 0.065 0.000 2.531 170 F HA 0.301 4.827 4.527 -0.001 0.000 0.333 170 F C -2.142 173.664 175.800 0.009 0.000 1.292 170 F CA -2.067 55.952 58.000 0.031 0.000 1.184 170 F CB 1.196 40.216 39.000 0.032 0.000 1.426 170 F HN -0.240 nan 8.300 nan 0.000 0.559 171 P HA 0.369 nan 4.420 nan 0.000 0.278 171 P C -2.408 174.908 177.300 0.026 0.000 1.258 171 P CA -1.298 61.826 63.100 0.039 0.000 0.811 171 P CB 0.657 32.331 31.700 -0.044 0.000 1.063 175 V N 4.786 124.755 119.914 0.092 0.000 2.435 175 V HA 0.639 4.759 4.120 -0.001 0.000 0.290 175 V C -0.245 175.887 176.094 0.064 0.000 1.030 175 V CA -0.660 61.707 62.300 0.112 0.000 0.881 175 V CB 1.542 33.502 31.823 0.229 0.000 0.983 175 V HN 0.769 nan 8.190 nan 0.000 0.445 176 I N 3.717 124.328 120.570 0.068 0.000 2.418 176 I HA 0.551 4.720 4.170 -0.001 0.000 0.287 176 I C 0.629 176.786 176.117 0.066 0.000 1.008 176 I CA -0.313 61.032 61.300 0.076 0.000 1.104 176 I CB 1.946 40.000 38.000 0.090 0.000 1.264 176 I HN 0.710 nan 8.210 nan 0.000 0.438 177 G N 5.284 114.122 108.800 0.064 0.000 2.322 177 G HA2 0.565 4.524 3.960 -0.001 0.000 0.309 177 G HA3 0.565 4.524 3.960 -0.001 0.000 0.309 177 G C -0.713 174.214 174.900 0.045 0.000 1.121 177 G CA -0.264 44.868 45.100 0.054 0.000 0.886 177 G HN 0.715 nan 8.290 nan 0.000 0.447 178 E N 0.536 120.758 120.200 0.035 0.000 2.248 178 E HA 0.663 5.012 4.350 -0.001 0.000 0.267 178 E C 0.375 176.982 176.600 0.011 0.000 0.877 178 E CA -0.996 55.419 56.400 0.024 0.000 0.759 178 E CB 1.515 31.229 29.700 0.024 0.000 1.182 178 E HN 0.394 nan 8.360 nan 0.000 0.418 179 L N 2.146 123.368 121.223 -0.002 0.000 2.327 179 L HA 0.192 4.531 4.340 -0.001 0.000 0.192 179 L C 1.015 177.869 176.870 -0.027 0.000 1.158 179 L CA 1.357 56.186 54.840 -0.019 0.000 0.813 179 L CB -1.046 40.991 42.059 -0.036 0.000 1.021 179 L HN 0.848 nan 8.230 nan 0.000 0.481 180 D N -0.758 119.619 120.400 -0.038 0.000 2.210 180 D HA 0.085 4.724 4.640 -0.001 0.000 0.249 180 D C 0.619 176.907 176.300 -0.019 0.000 1.062 180 D CA -0.233 53.745 54.000 -0.037 0.000 0.891 180 D CB 2.148 42.914 40.800 -0.057 0.000 1.186 180 D HN 0.484 nan 8.370 nan 0.000 0.432 181 K N 1.531 121.923 120.400 -0.013 0.000 2.147 181 K HA -0.237 4.082 4.320 -0.001 0.000 0.205 181 K C 1.859 178.458 176.600 -0.001 0.000 1.049 181 K CA 1.102 57.387 56.287 -0.003 0.000 0.936 181 K CB 0.083 32.582 32.500 -0.001 0.000 0.722 181 K HN 0.461 nan 8.250 nan 0.000 0.446 182 Q N -0.217 119.577 119.800 -0.009 0.000 2.096 182 Q HA -0.154 4.185 4.340 -0.001 0.000 0.204 182 Q C 1.771 177.766 176.000 -0.009 0.000 0.982 182 Q CA 2.252 58.050 55.803 -0.008 0.000 0.850 182 Q CB 0.014 28.743 28.738 -0.014 0.000 0.901 182 Q HN 0.393 nan 8.270 nan 0.000 0.422 183 T N -0.708 113.838 114.554 -0.014 0.000 2.812 183 T HA -0.091 4.259 4.350 -0.001 0.000 0.264 183 T C 1.599 176.302 174.700 0.004 0.000 1.042 183 T CA 1.100 63.190 62.100 -0.018 0.000 1.140 183 T CB -0.522 68.332 68.868 -0.023 0.000 0.870 183 T HN 0.544 nan 8.240 nan 0.000 0.445 184 G N 1.620 110.430 108.800 0.016 0.000 2.440 184 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.218 184 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.218 184 G C 1.292 176.219 174.900 0.044 0.000 1.154 184 G CA 0.978 46.101 45.100 0.038 0.000 0.767 184 G HN 0.375 nan 8.290 nan 0.000 0.552 185 D N 0.072 120.489 120.400 0.028 0.000 2.144 185 D HA -0.087 4.553 4.640 -0.001 0.000 0.199 185 D C 2.388 178.707 176.300 0.031 0.000 0.984 185 D CA 0.244 54.262 54.000 0.030 0.000 0.834 185 D CB -0.266 40.545 40.800 0.019 0.000 0.955 185 D HN 0.184 nan 8.370 nan 0.000 0.465 186 L N 0.628 121.861 121.223 0.017 0.000 2.046 186 L HA -0.128 4.212 4.340 -0.001 0.000 0.208 186 L C 1.871 178.751 176.870 0.017 0.000 1.077 186 L CA 1.446 56.290 54.840 0.006 0.000 0.747 186 L CB -0.999 41.047 42.059 -0.023 0.000 0.896 186 L HN -0.002 nan 8.230 nan 0.000 0.432 187 L N 0.246 121.499 121.223 0.049 0.000 2.056 187 L HA -0.135 4.204 4.340 -0.001 0.000 0.207 187 L C 2.676 179.641 176.870 0.159 0.000 1.078 187 L CA 1.438 56.350 54.840 0.120 0.000 0.749 187 L CB -1.106 41.074 42.059 0.202 0.000 0.901 187 L HN 0.379 nan 8.230 nan 0.000 0.433 188 E N -0.398 119.883 120.200 0.135 0.000 2.085 188 E HA -0.273 4.076 4.350 -0.001 0.000 0.194 188 E C 2.136 178.795 176.600 0.098 0.000 0.994 188 E CA 1.614 58.094 56.400 0.135 0.000 0.801 188 E CB 0.187 29.941 29.700 0.090 0.000 0.743 188 E HN 0.661 nan 8.360 nan 0.000 0.453 189 E N 0.885 121.118 120.200 0.056 0.000 2.110 189 E HA -0.172 4.178 4.350 -0.001 0.000 0.193 189 E C 1.803 178.414 176.600 0.019 0.000 0.988 189 E CA 1.320 57.745 56.400 0.041 0.000 0.804 189 E CB -0.789 28.933 29.700 0.036 0.000 0.745 189 E HN 0.300 nan 8.360 nan 0.000 0.458 190 I N -0.960 119.571 120.570 -0.065 0.000 2.286 190 I HA -0.191 3.979 4.170 -0.001 0.000 0.248 190 I C 1.853 177.807 176.117 -0.272 0.000 1.115 190 I CA 1.249 62.419 61.300 -0.217 0.000 1.392 190 I CB -0.024 37.683 38.000 -0.488 0.000 1.065 190 I HN 0.320 nan 8.210 nan 0.000 0.418 191 Y N -0.374 119.968 120.300 0.071 0.000 2.458 191 Y HA 0.171 4.720 4.550 -0.001 0.000 0.256 191 Y C 2.169 178.085 175.900 0.027 0.000 1.159 191 Y CA -0.309 57.809 58.100 0.030 0.000 1.261 191 Y CB -0.461 38.000 38.460 0.002 0.000 1.119 191 Y HN -0.008 nan 8.280 nan 0.000 0.524 192 R N 1.329 121.915 120.500 0.143 0.000 2.103 192 R HA -0.243 4.096 4.340 -0.001 0.000 0.242 192 R C 2.212 178.562 176.300 0.082 0.000 1.142 192 R CA 2.078 58.237 56.100 0.100 0.000 0.960 192 R CB -0.056 30.286 30.300 0.070 0.000 0.858 192 R HN 0.450 nan 8.270 nan 0.000 0.439 193 E N 0.830 121.077 120.200 0.079 0.000 2.418 193 E HA 0.023 4.372 4.350 -0.001 0.000 0.197 193 E C 0.782 177.413 176.600 0.052 0.000 1.026 193 E CA 0.688 57.124 56.400 0.059 0.000 0.862 193 E CB -0.389 29.342 29.700 0.052 0.000 0.799 193 E HN 0.352 nan 8.360 nan 0.000 0.518 194 L N 1.325 122.586 121.223 0.063 0.000 2.416 194 L HA 0.203 4.542 4.340 -0.001 0.000 0.272 194 L C 0.194 177.090 176.870 0.044 0.000 1.161 194 L CA -0.504 54.355 54.840 0.032 0.000 0.845 194 L CB 1.186 43.258 42.059 0.021 0.000 1.119 194 L HN 0.121 nan 8.230 nan 0.000 0.464 195 D N 3.135 123.572 120.400 0.061 0.000 2.551 195 D HA 0.485 5.124 4.640 -0.001 0.000 0.223 195 D C -0.476 175.866 176.300 0.070 0.000 1.144 195 D CA 0.195 54.246 54.000 0.084 0.000 1.025 195 D CB 0.136 41.019 40.800 0.138 0.000 1.085 195 D HN 0.610 nan 8.370 nan 0.000 0.506 196 A N 2.615 125.459 122.820 0.039 0.000 2.597 196 A HA 0.588 4.908 4.320 -0.001 0.000 0.292 196 A C -2.767 174.823 177.584 0.009 0.000 1.057 196 A CA -1.179 50.868 52.037 0.018 0.000 0.674 196 A CB 0.778 19.779 19.000 0.001 0.000 1.278 196 A HN 0.239 nan 8.150 nan 0.000 0.416 197 P HA 0.486 nan 4.420 nan 0.000 0.271 197 P C -0.790 176.509 177.300 -0.001 0.000 1.218 197 P CA 0.061 63.160 63.100 -0.002 0.000 0.780 197 P CB 0.385 32.077 31.700 -0.013 0.000 0.901 198 I N 3.365 123.943 120.570 0.013 0.000 2.339 198 I HA 0.356 4.525 4.170 -0.001 0.000 0.290 198 I C 0.212 176.342 176.117 0.022 0.000 0.994 198 I CA -0.627 60.687 61.300 0.023 0.000 1.191 198 I CB 0.953 38.982 38.000 0.049 0.000 1.343 198 I HN 0.172 nan 8.210 nan 0.000 0.458 199 I N 6.773 127.356 120.570 0.023 0.000 2.382 199 I HA 0.377 4.546 4.170 -0.001 0.000 0.286 199 I C -0.101 176.040 176.117 0.038 0.000 1.002 199 I CA -0.483 60.832 61.300 0.025 0.000 1.135 199 I CB 1.258 39.268 38.000 0.018 0.000 1.288 199 I HN 0.442 nan 8.210 nan 0.000 0.448 200 R N 6.147 126.668 120.500 0.035 0.000 2.338 200 R HA 0.618 4.957 4.340 -0.001 0.000 0.317 200 R C -0.625 175.697 176.300 0.035 0.000 0.968 200 R CA -0.868 55.256 56.100 0.040 0.000 0.849 200 R CB 1.711 32.034 30.300 0.039 0.000 1.128 200 R HN 0.394 nan 8.270 nan 0.000 0.448 201 K N 0.633 121.057 120.400 0.040 0.000 2.283 201 K HA 0.348 4.668 4.320 -0.001 0.000 0.257 201 K C -0.151 176.471 176.600 0.038 0.000 1.066 201 K CA -0.714 55.596 56.287 0.038 0.000 0.891 201 K CB 1.405 33.931 32.500 0.042 0.000 1.438 201 K HN 0.655 nan 8.250 nan 0.000 0.464 202 T N -2.094 112.482 114.554 0.036 0.000 2.813 202 T HA 0.125 4.474 4.350 -0.001 0.000 0.297 202 T C 1.603 176.327 174.700 0.041 0.000 1.036 202 T CA -0.601 61.520 62.100 0.034 0.000 1.044 202 T CB 0.460 69.347 68.868 0.032 0.000 0.993 202 T HN 0.143 nan 8.240 nan 0.000 0.535 203 V N 2.052 121.989 119.914 0.037 0.000 2.287 203 V HA -0.108 4.011 4.120 -0.001 0.000 0.248 203 V C 3.396 179.521 176.094 0.052 0.000 1.053 203 V CA 2.678 65.005 62.300 0.044 0.000 1.027 203 V CB -1.769 30.077 31.823 0.038 0.000 0.646 203 V HN 1.094 nan 8.190 nan 0.000 0.447 204 E N -0.589 119.639 120.200 0.047 0.000 2.110 204 E HA -0.202 4.147 4.350 -0.001 0.000 0.193 204 E C 2.228 178.864 176.600 0.061 0.000 0.988 204 E CA 1.699 58.129 56.400 0.051 0.000 0.804 204 E CB -0.822 28.902 29.700 0.041 0.000 0.745 204 E HN 0.436 nan 8.360 nan 0.000 0.458 205 V N 0.958 120.907 119.914 0.058 0.000 2.307 205 V HA -0.130 3.989 4.120 -0.001 0.000 0.245 205 V C 2.977 179.117 176.094 0.075 0.000 1.045 205 V CA 1.836 64.174 62.300 0.062 0.000 1.024 205 V CB -0.796 31.058 31.823 0.052 0.000 0.651 205 V HN 0.674 nan 8.190 nan 0.000 0.449 206 A N -0.662 122.202 122.820 0.074 0.000 1.908 206 A HA -0.184 4.136 4.320 -0.001 0.000 0.218 206 A C 1.404 179.049 177.584 0.103 0.000 1.181 206 A CA 1.160 53.250 52.037 0.087 0.000 0.627 206 A CB -0.404 18.640 19.000 0.074 0.000 0.818 206 A HN 0.650 nan 8.150 nan 0.000 0.445 210 K N 1.427 121.935 120.400 0.181 0.000 2.026 210 K HA -0.096 4.223 4.320 -0.001 0.000 0.208 210 K C 1.903 178.525 176.600 0.037 0.000 1.048 210 K CA 2.245 58.607 56.287 0.126 0.000 0.929 210 K CB -0.506 31.969 32.500 -0.042 0.000 0.713 210 K HN 0.298 nan 8.250 nan 0.000 0.439 211 Y N 0.887 121.227 120.300 0.066 0.000 2.165 211 Y HA -0.221 4.328 4.550 -0.001 0.000 0.286 211 Y C 2.370 178.300 175.900 0.049 0.000 1.155 211 Y CA 2.181 60.312 58.100 0.052 0.000 1.164 211 Y CB -0.595 37.893 38.460 0.046 0.000 0.978 211 Y HN 0.141 nan 8.280 nan 0.000 0.513 212 T N -1.296 113.378 114.554 0.199 0.000 2.788 212 T HA -0.211 4.138 4.350 -0.001 0.000 0.268 212 T C 2.107 176.858 174.700 0.085 0.000 1.044 212 T CA 1.422 63.600 62.100 0.130 0.000 1.139 212 T CB -0.822 68.096 68.868 0.084 0.000 0.867 212 T HN 0.414 nan 8.240 nan 0.000 0.454 213 C N 1.750 121.073 119.300 0.038 0.000 2.432 213 C HA -0.058 4.402 4.460 -0.001 0.000 0.277 213 C C 2.806 177.542 174.990 -0.423 0.000 1.249 213 C CA 0.524 59.481 59.018 -0.101 0.000 1.725 213 C CB -1.210 26.538 27.740 0.015 0.000 2.028 213 C HN 0.545 nan 8.230 nan 0.000 0.477 214 N N 0.706 119.282 118.700 -0.207 0.000 2.188 214 N HA -0.073 4.667 4.740 -0.001 0.000 0.184 214 N C 1.605 177.090 175.510 -0.041 0.000 1.018 214 N CA 0.998 53.952 53.050 -0.161 0.000 0.858 214 N CB -0.442 38.007 38.487 -0.062 0.000 0.989 214 N HN 0.332 nan 8.380 nan 0.000 0.426 215 V N 0.209 120.155 119.914 0.053 0.000 2.548 215 V HA -0.137 3.982 4.120 -0.001 0.000 0.249 215 V C 1.974 178.172 176.094 0.173 0.000 1.055 215 V CA 0.867 63.240 62.300 0.122 0.000 1.065 215 V CB -0.478 31.442 31.823 0.161 0.000 0.681 215 V HN 0.497 nan 8.190 nan 0.000 0.462 216 W N 0.989 122.258 121.300 -0.052 0.000 2.358 216 W HA -0.209 4.451 4.660 -0.001 0.000 0.303 216 W C 2.404 178.970 176.519 0.079 0.000 1.208 216 W CA 1.908 59.247 57.345 -0.009 0.000 1.274 216 W CB -0.317 29.122 29.460 -0.035 0.000 1.138 216 W HN 0.422 nan 8.180 nan 0.000 0.515 217 H N 0.048 119.108 119.070 -0.017 0.000 2.353 217 H HA -0.136 4.419 4.556 -0.001 0.000 0.300 217 H C 2.497 177.743 175.328 -0.136 0.000 1.090 217 H CA 1.318 57.278 56.048 -0.148 0.000 1.327 217 H CB -0.373 29.374 29.762 -0.025 0.000 1.383 217 H HN 0.173 nan 8.280 nan 0.000 0.508 218 A N 1.245 124.104 122.820 0.065 0.000 1.930 218 A HA -0.090 4.230 4.320 -0.001 0.000 0.217 218 A C 2.548 180.128 177.584 -0.006 0.000 1.175 218 A CA 1.269 53.326 52.037 0.034 0.000 0.627 218 A CB -0.795 18.239 19.000 0.056 0.000 0.815 218 A HN 0.468 nan 8.150 nan 0.000 0.443 219 A N -0.070 122.733 122.820 -0.028 0.000 1.898 219 A HA -0.136 4.184 4.320 -0.001 0.000 0.216 219 A C 2.096 179.598 177.584 -0.137 0.000 1.181 219 A CA 1.734 53.750 52.037 -0.035 0.000 0.620 219 A CB -0.404 18.620 19.000 0.041 0.000 0.819 219 A HN 0.538 nan 8.150 nan 0.000 0.442 220 K N -0.423 119.756 120.400 -0.368 0.000 2.032 220 K HA -0.096 4.224 4.320 -0.001 0.000 0.209 220 K C 1.871 178.411 176.600 -0.100 0.000 1.048 220 K CA 1.521 57.587 56.287 -0.368 0.000 0.927 220 K CB -0.422 31.752 32.500 -0.544 0.000 0.712 220 K HN 0.294 nan 8.250 nan 0.000 0.441 221 V N 1.253 121.121 119.914 -0.077 0.000 2.343 221 V HA -0.243 3.876 4.120 -0.001 0.000 0.247 221 V C 2.150 178.247 176.094 0.006 0.000 1.051 221 V CA 2.095 64.379 62.300 -0.026 0.000 1.036 221 V CB -0.607 31.203 31.823 -0.021 0.000 0.654 221 V HN 0.413 nan 8.190 nan 0.000 0.451 222 T N -0.048 114.518 114.554 0.020 0.000 2.777 222 T HA -0.179 4.170 4.350 -0.001 0.000 0.266 222 T C 1.661 176.393 174.700 0.052 0.000 1.040 222 T CA 1.873 63.993 62.100 0.034 0.000 1.141 222 T CB -0.384 68.512 68.868 0.047 0.000 0.868 222 T HN 0.460 nan 8.240 nan 0.000 0.444 223 F N 2.282 122.199 119.950 -0.056 0.000 2.069 223 F HA -0.050 4.477 4.527 -0.000 0.000 0.298 223 F C 2.484 178.256 175.800 -0.046 0.000 1.113 223 F CA 1.230 59.202 58.000 -0.047 0.000 1.214 223 F CB -0.673 38.284 39.000 -0.072 0.000 0.978 223 F HN 0.139 nan 8.300 nan 0.000 0.474 224 A N 0.425 123.300 122.820 0.091 0.000 1.908 224 A HA -0.231 4.089 4.320 -0.001 0.000 0.218 224 A C 2.015 179.539 177.584 -0.099 0.000 1.181 224 A CA 2.013 54.043 52.037 -0.012 0.000 0.627 224 A CB -0.969 18.056 19.000 0.041 0.000 0.818 224 A HN 0.533 nan 8.150 nan 0.000 0.445 225 N N -0.029 118.629 118.700 -0.070 0.000 2.142 225 N HA -0.113 4.626 4.740 -0.001 0.000 0.186 225 N C 1.671 177.121 175.510 -0.100 0.000 1.023 225 N CA 1.535 54.545 53.050 -0.067 0.000 0.852 225 N CB -0.400 38.065 38.487 -0.037 0.000 0.998 225 N HN 0.664 nan 8.380 nan 0.000 0.424 226 E N 0.240 120.359 120.200 -0.136 0.000 2.072 226 E HA -0.069 4.281 4.350 -0.001 0.000 0.191 226 E C 1.767 178.241 176.600 -0.209 0.000 0.985 226 E CA 0.486 56.802 56.400 -0.141 0.000 0.801 226 E CB 0.038 29.667 29.700 -0.118 0.000 0.750 226 E HN 0.218 nan 8.360 nan 0.000 0.452 227 I N 0.985 121.342 120.570 -0.355 0.000 2.179 227 I HA -0.173 3.997 4.170 -0.001 0.000 0.242 227 I C 2.538 178.544 176.117 -0.185 0.000 1.088 227 I CA 1.484 62.583 61.300 -0.336 0.000 1.357 227 I CB -1.604 36.111 38.000 -0.475 0.000 1.051 227 I HN 0.140 nan 8.210 nan 0.000 0.409 228 G N 1.177 109.889 108.800 -0.148 0.000 2.440 228 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.218 228 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.218 228 G C 1.480 176.334 174.900 -0.076 0.000 1.154 228 G CA 0.706 45.752 45.100 -0.091 0.000 0.767 228 G HN 0.341 nan 8.290 nan 0.000 0.552 229 N N 0.648 119.302 118.700 -0.077 0.000 2.120 229 N HA -0.042 4.697 4.740 -0.001 0.000 0.188 229 N C 2.211 177.684 175.510 -0.062 0.000 1.024 229 N CA 0.806 53.821 53.050 -0.057 0.000 0.852 229 N CB -0.264 38.197 38.487 -0.045 0.000 1.003 229 N HN 0.380 nan 8.380 nan 0.000 0.424 230 I N 0.869 121.388 120.570 -0.086 0.000 2.252 230 I HA -0.193 3.976 4.170 -0.001 0.000 0.245 230 I C 2.296 178.369 176.117 -0.074 0.000 1.102 230 I CA 0.839 62.085 61.300 -0.090 0.000 1.385 230 I CB -0.305 37.619 38.000 -0.126 0.000 1.064 230 I HN 0.048 nan 8.210 nan 0.000 0.414 231 A N 0.983 123.758 122.820 -0.076 0.000 1.883 231 A HA -0.301 4.018 4.320 -0.001 0.000 0.217 231 A C 2.396 179.953 177.584 -0.044 0.000 1.186 231 A CA 2.219 54.221 52.037 -0.058 0.000 0.624 231 A CB -0.649 18.316 19.000 -0.058 0.000 0.822 231 A HN 0.378 nan 8.150 nan 0.000 0.444 232 K N -0.337 120.038 120.400 -0.043 0.000 2.063 232 K HA -0.124 4.195 4.320 -0.001 0.000 0.208 232 K C 2.056 178.638 176.600 -0.031 0.000 1.048 232 K CA 1.399 57.666 56.287 -0.033 0.000 0.928 232 K CB -0.358 32.123 32.500 -0.031 0.000 0.713 232 K HN 0.367 nan 8.250 nan 0.000 0.442 233 A N 0.476 123.275 122.820 -0.035 0.000 2.015 233 A HA -0.054 4.265 4.320 -0.001 0.000 0.219 233 A C 1.986 179.552 177.584 -0.029 0.000 1.163 233 A CA 1.262 53.281 52.037 -0.031 0.000 0.646 233 A CB -0.155 18.824 19.000 -0.035 0.000 0.806 233 A HN 0.201 nan 8.150 nan 0.000 0.448 234 V N -1.197 118.698 119.914 -0.032 0.000 3.541 234 V HA 0.257 4.376 4.120 -0.001 0.000 0.267 234 V C 1.720 177.800 176.094 -0.022 0.000 1.213 234 V CA 1.081 63.364 62.300 -0.027 0.000 1.149 234 V CB -0.517 31.287 31.823 -0.032 0.000 0.822 234 V HN 1.047 nan 8.190 nan 0.000 0.462 235 G N 0.659 109.446 108.800 -0.022 0.000 2.134 235 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.209 235 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.209 235 G C 0.116 175.005 174.900 -0.018 0.000 0.993 235 G CA 0.214 45.303 45.100 -0.018 0.000 0.669 235 G HN 1.033 nan 8.290 nan 0.000 0.519 236 V N -3.131 116.770 119.914 -0.022 0.000 3.113 236 V HA 0.862 4.982 4.120 -0.001 0.000 0.316 236 V C -0.281 175.800 176.094 -0.022 0.000 1.125 236 V CA -1.021 61.267 62.300 -0.020 0.000 1.026 236 V CB 2.163 33.974 31.823 -0.021 0.000 1.080 236 V HN 0.105 nan 8.190 nan 0.000 0.444 237 D N 1.292 121.680 120.400 -0.020 0.000 2.336 237 D HA 0.336 4.975 4.640 -0.001 0.000 0.249 237 D C 1.285 177.571 176.300 -0.024 0.000 1.213 237 D CA 0.826 54.814 54.000 -0.020 0.000 0.870 237 D CB 1.379 42.170 40.800 -0.016 0.000 1.076 237 D HN 0.879 nan 8.370 nan 0.000 0.483 238 G N 4.187 112.969 108.800 -0.029 0.000 2.450 238 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.220 238 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.220 238 G C 1.516 176.399 174.900 -0.027 0.000 1.130 238 G CA 0.420 45.498 45.100 -0.036 0.000 0.760 238 G HN 0.508 nan 8.290 nan 0.000 0.557 239 R N 0.003 120.491 120.500 -0.021 0.000 2.115 239 R HA 0.077 4.417 4.340 -0.001 0.000 0.226 239 R C 2.346 178.640 176.300 -0.011 0.000 1.100 239 R CA 1.046 57.137 56.100 -0.015 0.000 0.980 239 R CB -0.227 30.066 30.300 -0.013 0.000 0.875 239 R HN 0.496 nan 8.270 nan 0.000 0.445 240 E N 0.978 121.171 120.200 -0.013 0.000 2.072 240 E HA -0.086 4.264 4.350 -0.001 0.000 0.191 240 E C 0.404 176.998 176.600 -0.009 0.000 0.985 240 E CA 0.591 56.985 56.400 -0.010 0.000 0.801 240 E CB 0.271 29.965 29.700 -0.011 0.000 0.750 240 E HN -0.015 nan 8.360 nan 0.000 0.452 244 V N 2.010 121.917 119.914 -0.011 0.000 2.379 244 V HA -0.148 3.971 4.120 -0.001 0.000 0.245 244 V C 2.388 178.468 176.094 -0.025 0.000 1.044 244 V CA 1.067 63.357 62.300 -0.016 0.000 1.036 244 V CB -0.250 31.567 31.823 -0.010 0.000 0.664 244 V HN 0.186 nan 8.190 nan 0.000 0.453 245 I N 0.076 120.641 120.570 -0.009 0.000 2.185 245 I HA -0.271 3.898 4.170 -0.001 0.000 0.246 245 I C 2.313 178.401 176.117 -0.049 0.000 1.088 245 I CA 1.386 62.682 61.300 -0.006 0.000 1.347 245 I CB -1.435 36.589 38.000 0.040 0.000 1.041 245 I HN 0.349 nan 8.210 nan 0.000 0.415 246 C N 0.102 119.369 119.300 -0.054 0.000 2.539 246 C HA -0.024 4.436 4.460 -0.001 0.000 0.271 246 C C 2.377 177.242 174.990 -0.208 0.000 1.412 246 C CA 0.086 59.043 59.018 -0.101 0.000 1.729 246 C CB -1.477 26.240 27.740 -0.040 0.000 1.739 246 C HN 0.527 nan 8.230 nan 0.000 0.570 247 Q N 0.163 119.863 119.800 -0.167 0.000 2.424 247 Q HA -0.009 4.330 4.340 -0.001 0.000 0.204 247 Q C 0.307 176.145 176.000 -0.271 0.000 0.933 247 Q CA 0.405 56.100 55.803 -0.180 0.000 0.929 247 Q CB 0.068 28.767 28.738 -0.063 0.000 1.037 247 Q HN 0.532 nan 8.270 nan 0.000 0.511 248 D N 0.137 120.385 120.400 -0.253 0.000 2.422 248 D HA -0.018 4.622 4.640 -0.001 0.000 0.227 248 D C 0.257 176.425 176.300 -0.221 0.000 1.190 248 D CA -0.034 53.865 54.000 -0.168 0.000 0.905 248 D CB 0.318 41.079 40.800 -0.065 0.000 1.034 248 D HN 0.108 nan 8.370 nan 0.000 0.507 249 H N 2.663 121.748 119.070 0.025 0.000 2.539 249 H HA 0.123 4.679 4.556 -0.001 0.000 0.269 249 H C 1.002 176.343 175.328 0.022 0.000 0.980 249 H CA 0.286 56.349 56.048 0.026 0.000 1.152 249 H CB 0.748 30.520 29.762 0.016 0.000 1.407 249 H HN 0.456 nan 8.280 nan 0.000 0.564 250 K N -0.064 120.387 120.400 0.085 0.000 2.141 250 K HA 0.147 4.466 4.320 -0.001 0.000 0.202 250 K C 1.684 178.309 176.600 0.040 0.000 1.045 250 K CA 0.417 56.728 56.287 0.040 0.000 0.971 250 K CB 0.765 33.265 32.500 -0.001 0.000 0.795 250 K HN 0.107 nan 8.250 nan 0.000 0.459 251 L N 0.283 121.552 121.223 0.075 0.000 2.526 251 L HA 0.085 4.424 4.340 -0.001 0.000 0.210 251 L C 1.727 178.742 176.870 0.242 0.000 1.048 251 L CA 0.169 55.123 54.840 0.189 0.000 0.852 251 L CB -0.218 41.976 42.059 0.224 0.000 1.128 251 L HN 0.044 nan 8.230 nan 0.000 0.482 252 N N 0.925 119.702 118.700 0.128 0.000 2.092 252 N HA -0.017 4.723 4.740 -0.001 0.000 0.189 252 N C 1.234 176.807 175.510 0.105 0.000 1.040 252 N CA 1.216 54.317 53.050 0.086 0.000 0.845 252 N CB -0.051 38.443 38.487 0.012 0.000 1.017 252 N HN 0.161 nan 8.380 nan 0.000 0.426 253 L N 1.220 122.494 121.223 0.086 0.000 3.001 253 L HA 0.259 4.598 4.340 -0.001 0.000 0.234 253 L C 0.307 177.286 176.870 0.183 0.000 1.321 253 L CA -0.305 54.622 54.840 0.146 0.000 1.138 253 L CB -0.391 41.758 42.059 0.151 0.000 1.503 253 L HN 0.112 nan 8.230 nan 0.000 0.487 254 S N -1.251 114.545 115.700 0.161 0.000 2.810 254 S HA 0.411 4.880 4.470 -0.001 0.000 0.315 254 S C 0.888 175.552 174.600 0.107 0.000 1.138 254 S CA -0.949 57.329 58.200 0.129 0.000 0.889 254 S CB 1.473 64.744 63.200 0.118 0.000 1.236 254 S HN 0.420 nan 8.310 nan 0.000 0.548 255 R N -0.798 119.740 120.500 0.064 0.000 2.307 255 R HA 0.110 4.449 4.340 -0.001 0.000 0.199 255 R C 0.014 176.328 176.300 0.024 0.000 1.000 255 R CA 0.006 56.113 56.100 0.012 0.000 1.023 255 R CB -0.687 29.601 30.300 -0.021 0.000 0.908 255 R HN 0.572 nan 8.270 nan 0.000 0.473 256 Y N 1.924 122.186 120.300 -0.063 0.000 2.597 256 Y HA 0.018 4.567 4.550 -0.001 0.000 0.336 256 Y C -0.253 175.599 175.900 -0.081 0.000 1.216 256 Y CA 0.258 58.246 58.100 -0.187 0.000 1.463 256 Y CB 0.119 38.398 38.460 -0.302 0.000 1.303 256 Y HN 0.175 nan 8.280 nan 0.000 0.576 260 P HA 0.457 nan 4.420 nan 0.000 0.271 260 P C -0.033 177.435 177.300 0.280 0.000 1.216 260 P CA -0.182 63.012 63.100 0.157 0.000 0.771 260 P CB 1.142 32.964 31.700 0.203 0.000 0.864 261 G N 0.598 109.553 108.800 0.258 0.000 2.623 261 G HA2 0.210 4.170 3.960 -0.001 0.000 0.085 261 G HA3 0.210 4.170 3.960 -0.001 0.000 0.085 261 G C -1.551 173.527 174.900 0.296 0.000 1.116 261 G CA -0.415 44.873 45.100 0.312 0.000 1.200 261 G HN 0.401 nan 8.290 nan 0.000 0.556 262 F N 2.062 122.072 119.950 0.099 0.000 2.410 262 F HA 0.813 5.339 4.527 -0.001 0.000 0.324 262 F C 0.991 176.831 175.800 0.065 0.000 1.093 262 F CA -0.783 57.258 58.000 0.067 0.000 1.028 262 F CB 1.370 40.417 39.000 0.079 0.000 1.309 262 F HN 0.746 nan 8.300 nan 0.000 0.499 263 A N 2.336 124.746 122.820 -0.684 0.000 2.520 263 A HA 0.299 4.619 4.320 -0.001 0.000 0.235 263 A C -0.584 176.826 177.584 -0.289 0.000 1.065 263 A CA -0.181 51.490 52.037 -0.611 0.000 0.764 263 A CB -0.853 17.601 19.000 -0.909 0.000 1.002 263 A HN 0.597 nan 8.150 nan 0.000 0.502 264 F N 0.548 120.446 119.950 -0.086 0.000 2.380 264 F HA 0.765 5.291 4.527 -0.001 0.000 0.325 264 F C 0.621 176.431 175.800 0.017 0.000 1.136 264 F CA -0.603 57.413 58.000 0.026 0.000 1.171 264 F CB 0.389 39.421 39.000 0.053 0.000 1.230 264 F HN 0.766 nan 8.300 nan 0.000 0.554 265 G N -0.949 108.100 108.800 0.416 0.000 2.753 265 G HA2 0.668 4.628 3.960 -0.001 0.000 0.303 265 G HA3 0.668 4.628 3.960 -0.001 0.000 0.303 265 G C -0.503 174.414 174.900 0.028 0.000 1.242 265 G CA -0.305 44.929 45.100 0.223 0.000 0.810 265 G HN 1.805 nan 8.290 nan 0.000 0.515 266 G N -1.455 107.119 108.800 -0.375 0.000 2.685 266 G HA2 0.286 4.245 3.960 -0.001 0.000 0.387 266 G HA3 0.286 4.245 3.960 -0.001 0.000 0.387 266 G C 0.921 175.528 174.900 -0.488 0.000 1.324 266 G CA 0.626 45.047 45.100 -1.133 0.000 0.878 266 G HN 2.076 nan 8.290 nan 0.000 0.527 267 S N -1.782 113.643 115.700 -0.459 0.000 2.593 267 S HA 0.248 4.717 4.470 -0.001 0.000 0.217 267 S C 1.616 176.136 174.600 -0.133 0.000 0.966 267 S CA 1.606 59.676 58.200 -0.216 0.000 0.914 267 S CB -0.119 62.979 63.200 -0.171 0.000 0.776 267 S HN 1.130 nan 8.310 nan 0.000 0.523 268 C N -0.333 118.889 119.300 -0.130 0.000 2.374 268 C HA 0.435 4.895 4.460 -0.001 0.000 0.412 268 C C 2.175 177.133 174.990 -0.054 0.000 1.421 268 C CA -0.251 58.728 59.018 -0.065 0.000 2.484 268 C CB -1.141 26.577 27.740 -0.037 0.000 2.598 268 C HN 0.461 nan 8.230 nan 0.000 0.584 269 L N 2.040 123.225 121.223 -0.064 0.000 1.989 269 L HA -0.065 4.275 4.340 -0.001 0.000 0.211 269 L C -0.586 176.264 176.870 -0.032 0.000 1.071 269 L CA 2.590 57.348 54.840 -0.136 0.000 0.749 269 L CB -1.904 39.973 42.059 -0.303 0.000 0.890 269 L HN 0.205 nan 8.230 nan 0.000 0.431 270 P HA -0.196 nan 4.420 nan 0.000 0.215 270 P C 1.409 178.760 177.300 0.084 0.000 1.157 270 P CA 1.517 64.738 63.100 0.202 0.000 0.863 270 P CB -0.121 31.677 31.700 0.164 0.000 0.787 271 K N -0.508 119.910 120.400 0.029 0.000 2.097 271 K HA -0.152 4.167 4.320 -0.001 0.000 0.206 271 K C 1.281 177.884 176.600 0.004 0.000 1.049 271 K CA 1.829 58.120 56.287 0.007 0.000 0.933 271 K CB -0.833 31.658 32.500 -0.016 0.000 0.717 271 K HN -0.018 nan 8.250 nan 0.000 0.442 272 D N 1.051 121.448 120.400 -0.006 0.000 2.149 272 D HA -0.076 4.563 4.640 -0.001 0.000 0.201 272 D C 2.130 178.430 176.300 -0.000 0.000 0.972 272 D CA 0.842 54.835 54.000 -0.012 0.000 0.835 272 D CB -0.133 40.650 40.800 -0.028 0.000 0.966 272 D HN 0.064 nan 8.370 nan 0.000 0.476 273 V N 1.210 121.130 119.914 0.012 0.000 2.295 273 V HA -0.240 3.880 4.120 -0.001 0.000 0.246 273 V C 2.496 178.626 176.094 0.060 0.000 1.049 273 V CA 1.587 63.911 62.300 0.041 0.000 1.024 273 V CB -0.325 31.550 31.823 0.086 0.000 0.648 273 V HN 0.146 nan 8.190 nan 0.000 0.447 274 R N -0.158 120.383 120.500 0.069 0.000 2.081 274 R HA -0.147 4.192 4.340 -0.001 0.000 0.235 274 R C 2.417 178.765 176.300 0.080 0.000 1.131 274 R CA 1.550 57.698 56.100 0.079 0.000 0.960 274 R CB -0.588 29.747 30.300 0.059 0.000 0.856 274 R HN 0.554 nan 8.270 nan 0.000 0.436 275 A N 1.155 123.999 122.820 0.040 0.000 1.873 275 A HA -0.147 4.172 4.320 -0.001 0.000 0.215 275 A C 2.093 179.708 177.584 0.051 0.000 1.186 275 A CA 0.960 53.019 52.037 0.036 0.000 0.616 275 A CB -0.503 18.496 19.000 -0.002 0.000 0.823 275 A HN 0.220 nan 8.150 nan 0.000 0.442 276 L N 0.567 121.795 121.223 0.008 0.000 2.046 276 L HA -0.153 4.186 4.340 -0.001 0.000 0.208 276 L C 2.788 179.602 176.870 -0.093 0.000 1.077 276 L CA 2.975 57.792 54.840 -0.038 0.000 0.747 276 L CB -0.874 41.154 42.059 -0.052 0.000 0.896 276 L HN 0.593 nan 8.230 nan 0.000 0.432 277 T N -3.921 110.586 114.554 -0.078 0.000 2.867 277 T HA -0.255 4.094 4.350 -0.001 0.000 0.268 277 T C 1.922 176.567 174.700 -0.092 0.000 1.057 277 T CA 1.355 63.338 62.100 -0.195 0.000 1.136 277 T CB -1.024 67.848 68.868 0.006 0.000 0.874 277 T HN 0.427 nan 8.240 nan 0.000 0.466 278 Y N 2.193 122.458 120.300 -0.059 0.000 2.181 278 Y HA -0.046 4.504 4.550 -0.000 0.000 0.288 278 Y C 2.850 178.721 175.900 -0.048 0.000 1.146 278 Y CA 1.640 59.725 58.100 -0.025 0.000 1.164 278 Y CB -0.212 38.241 38.460 -0.012 0.000 0.982 278 Y HN 0.074 nan 8.280 nan 0.000 0.515 279 R N 0.605 121.154 120.500 0.082 0.000 2.092 279 R HA -0.064 4.275 4.340 -0.001 0.000 0.231 279 R C 2.244 178.488 176.300 -0.093 0.000 1.119 279 R CA 1.425 57.534 56.100 0.015 0.000 0.970 279 R CB -0.939 29.372 30.300 0.019 0.000 0.864 279 R HN 0.380 nan 8.270 nan 0.000 0.440 280 A N -0.616 122.098 122.820 -0.177 0.000 1.902 280 A HA -0.119 4.201 4.320 -0.001 0.000 0.217 280 A C 2.212 179.716 177.584 -0.133 0.000 1.181 280 A CA 1.906 53.807 52.037 -0.227 0.000 0.623 280 A CB -0.698 17.999 19.000 -0.506 0.000 0.818 280 A HN 0.408 nan 8.150 nan 0.000 0.443 281 S N -0.249 115.374 115.700 -0.128 0.000 2.356 281 S HA -0.213 4.256 4.470 -0.001 0.000 0.223 281 S C 2.096 176.619 174.600 -0.128 0.000 1.032 281 S CA 1.555 59.717 58.200 -0.063 0.000 1.005 281 S CB -0.392 62.726 63.200 -0.137 0.000 0.867 281 S HN 0.698 nan 8.310 nan 0.000 0.449 282 Q N -0.009 119.672 119.800 -0.198 0.000 2.181 282 Q HA -0.055 4.285 4.340 -0.001 0.000 0.205 282 Q C 1.110 177.068 176.000 -0.071 0.000 0.980 282 Q CA 0.837 56.557 55.803 -0.137 0.000 0.862 282 Q CB -0.187 28.493 28.738 -0.096 0.000 0.905 282 Q HN 0.294 nan 8.270 nan 0.000 0.429 283 L N 0.802 121.988 121.223 -0.062 0.000 2.612 283 L HA 0.006 4.345 4.340 -0.001 0.000 0.230 283 L C -0.366 176.486 176.870 -0.030 0.000 1.140 283 L CA 0.864 55.679 54.840 -0.041 0.000 0.896 283 L CB -0.319 41.715 42.059 -0.043 0.000 1.065 283 L HN 0.184 nan 8.230 nan 0.000 0.447 284 D N -0.903 119.479 120.400 -0.028 0.000 2.837 284 D HA -0.160 4.479 4.640 -0.001 0.000 0.230 284 D C 0.033 176.336 176.300 0.005 0.000 1.152 284 D CA 0.401 54.393 54.000 -0.012 0.000 0.736 284 D CB -1.540 39.251 40.800 -0.016 0.000 1.084 284 D HN 0.057 nan 8.370 nan 0.000 0.429 285 V N 0.045 119.971 119.914 0.021 0.000 2.348 285 V HA 0.485 4.604 4.120 -0.001 0.000 0.270 285 V C 1.053 177.246 176.094 0.165 0.000 1.037 285 V CA -0.065 62.263 62.300 0.046 0.000 0.872 285 V CB 1.234 33.059 31.823 0.003 0.000 1.002 285 V HN 0.326 nan 8.190 nan 0.000 0.464 286 E N 4.077 124.334 120.200 0.094 0.000 2.413 286 E HA 0.248 4.597 4.350 -0.001 0.000 0.263 286 E C 0.372 177.041 176.600 0.114 0.000 1.015 286 E CA -0.085 56.346 56.400 0.051 0.000 0.916 286 E CB 0.142 29.833 29.700 -0.015 0.000 0.947 286 E HN 1.028 nan 8.360 nan 0.000 0.440 287 H N 0.584 119.635 119.070 -0.032 0.000 2.927 287 H HA 0.332 4.888 4.556 -0.001 0.000 0.213 287 H C -2.964 172.357 175.328 -0.012 0.000 1.363 287 H CA -1.993 54.036 56.048 -0.032 0.000 1.369 287 H CB -0.568 29.169 29.762 -0.041 0.000 2.040 287 H HN 0.361 nan 8.280 nan 0.000 0.544 291 G N 0.535 109.466 108.800 0.219 0.000 2.744 291 G HA2 -0.097 3.862 3.960 -0.001 0.000 0.211 291 G HA3 -0.097 3.862 3.960 -0.001 0.000 0.211 291 G C 1.338 176.286 174.900 0.080 0.000 1.143 291 G CA 1.120 46.309 45.100 0.150 0.000 0.788 291 G HN 0.434 nan 8.290 nan 0.000 0.534 292 S N -0.515 115.234 115.700 0.081 0.000 2.535 292 S HA 0.352 4.821 4.470 -0.001 0.000 0.214 292 S C 1.073 175.727 174.600 0.089 0.000 0.980 292 S CA -0.566 57.673 58.200 0.066 0.000 0.907 292 S CB 0.008 63.242 63.200 0.056 0.000 0.790 292 S HN 0.170 nan 8.310 nan 0.000 0.510 296 S N 0.600 116.293 115.700 -0.012 0.000 2.383 296 S HA -0.124 4.345 4.470 -0.001 0.000 0.229 296 S C 1.518 176.068 174.600 -0.083 0.000 1.030 296 S CA 1.978 60.168 58.200 -0.017 0.000 1.002 296 S CB -0.392 62.825 63.200 0.029 0.000 0.829 296 S HN 0.451 nan 8.310 nan 0.000 0.467 297 N N 0.849 119.454 118.700 -0.158 0.000 2.106 297 N HA -0.081 4.659 4.740 -0.001 0.000 0.188 297 N C 1.964 177.298 175.510 -0.293 0.000 1.029 297 N CA 1.830 54.669 53.050 -0.351 0.000 0.848 297 N CB -0.558 37.517 38.487 -0.688 0.000 1.007 297 N HN 0.409 nan 8.380 nan 0.000 0.423 298 S N -0.033 115.543 115.700 -0.207 0.000 2.382 298 S HA -0.094 4.375 4.470 -0.001 0.000 0.228 298 S C 1.702 176.239 174.600 -0.104 0.000 1.027 298 S CA 1.172 59.282 58.200 -0.151 0.000 0.991 298 S CB -0.508 62.629 63.200 -0.104 0.000 0.823 298 S HN 0.335 nan 8.310 nan 0.000 0.469 299 N N 1.307 119.960 118.700 -0.078 0.000 2.149 299 N HA -0.107 4.633 4.740 -0.001 0.000 0.188 299 N C 1.813 177.308 175.510 -0.026 0.000 1.019 299 N CA 1.457 54.483 53.050 -0.041 0.000 0.857 299 N CB -0.705 37.767 38.487 -0.024 0.000 0.997 299 N HN 0.548 nan 8.380 nan 0.000 0.426 300 Q N 0.452 120.216 119.800 -0.060 0.000 2.167 300 Q HA 0.038 4.377 4.340 -0.001 0.000 0.202 300 Q C 1.821 177.863 176.000 0.069 0.000 0.970 300 Q CA 0.692 56.486 55.803 -0.015 0.000 0.855 300 Q CB -0.056 28.634 28.738 -0.081 0.000 0.911 300 Q HN 0.139 nan 8.270 nan 0.000 0.438 301 V N 0.338 120.225 119.914 -0.046 0.000 2.295 301 V HA -0.266 3.853 4.120 -0.001 0.000 0.246 301 V C 2.265 178.459 176.094 0.167 0.000 1.049 301 V CA 2.016 64.373 62.300 0.095 0.000 1.024 301 V CB -0.684 31.111 31.823 -0.045 0.000 0.648 301 V HN 0.388 nan 8.190 nan 0.000 0.447 302 Q N 0.688 120.527 119.800 0.066 0.000 2.084 302 Q HA -0.228 4.111 4.340 -0.001 0.000 0.202 302 Q C 2.209 178.291 176.000 0.136 0.000 0.978 302 Q CA 2.093 57.940 55.803 0.074 0.000 0.844 302 Q CB -0.426 28.318 28.738 0.011 0.000 0.898 302 Q HN 0.610 nan 8.270 nan 0.000 0.426 303 K N -0.862 119.597 120.400 0.099 0.000 2.063 303 K HA -0.157 4.163 4.320 -0.001 0.000 0.208 303 K C 1.862 178.500 176.600 0.063 0.000 1.048 303 K CA 1.296 57.625 56.287 0.071 0.000 0.928 303 K CB -0.327 32.202 32.500 0.048 0.000 0.713 303 K HN 0.275 nan 8.250 nan 0.000 0.442 304 A N 0.687 123.580 122.820 0.123 0.000 1.877 304 A HA -0.175 4.144 4.320 -0.001 0.000 0.216 304 A C 2.024 179.606 177.584 -0.003 0.000 1.186 304 A CA 1.484 53.537 52.037 0.026 0.000 0.620 304 A CB -0.904 18.112 19.000 0.027 0.000 0.822 304 A HN 0.523 nan 8.150 nan 0.000 0.443 305 F N 1.390 121.306 119.950 -0.057 0.000 2.095 305 F HA -0.252 4.274 4.527 -0.001 0.000 0.298 305 F C 1.825 177.544 175.800 -0.135 0.000 1.104 305 F CA 2.310 60.245 58.000 -0.109 0.000 1.232 305 F CB -0.235 38.723 39.000 -0.070 0.000 0.987 305 F HN 0.251 nan 8.300 nan 0.000 0.475 306 D N 0.683 121.130 120.400 0.077 0.000 2.133 306 D HA -0.209 4.431 4.640 -0.001 0.000 0.195 306 D C 2.413 178.600 176.300 -0.188 0.000 0.997 306 D CA 1.718 55.697 54.000 -0.035 0.000 0.840 306 D CB -0.587 40.238 40.800 0.042 0.000 0.947 306 D HN 0.359 nan 8.370 nan 0.000 0.452 307 L N 0.190 121.301 121.223 -0.186 0.000 2.093 307 L HA -0.087 4.252 4.340 -0.001 0.000 0.208 307 L C 2.471 179.079 176.870 -0.437 0.000 1.085 307 L CA 0.577 55.267 54.840 -0.250 0.000 0.755 307 L CB -0.211 41.730 42.059 -0.197 0.000 0.904 307 L HN 0.018 nan 8.230 nan 0.000 0.435 308 I N -0.311 119.991 120.570 -0.447 0.000 2.252 308 I HA -0.215 3.955 4.170 -0.001 0.000 0.245 308 I C 2.241 178.008 176.117 -0.583 0.000 1.102 308 I CA 1.702 62.691 61.300 -0.517 0.000 1.385 308 I CB -0.387 37.332 38.000 -0.468 0.000 1.064 308 I HN 0.345 nan 8.210 nan 0.000 0.414 309 T N -2.629 111.542 114.554 -0.639 0.000 3.219 309 T HA 0.057 4.406 4.350 -0.001 0.000 0.249 309 T C 1.356 175.922 174.700 -0.223 0.000 1.099 309 T CA 0.452 62.280 62.100 -0.455 0.000 0.988 309 T CB -0.390 68.088 68.868 -0.649 0.000 0.999 309 T HN 0.356 nan 8.240 nan 0.000 0.550 310 S N 0.143 115.661 115.700 -0.303 0.000 2.577 310 S HA 0.109 4.578 4.470 -0.001 0.000 0.219 310 S C 0.786 175.431 174.600 0.076 0.000 0.962 310 S CA -0.484 57.642 58.200 -0.124 0.000 0.921 310 S CB -0.454 62.673 63.200 -0.120 0.000 0.789 310 S HN 0.566 nan 8.310 nan 0.000 0.497 311 H N 1.377 120.428 119.070 -0.032 0.000 2.542 311 H HA 0.323 4.879 4.556 -0.001 0.000 0.283 311 H C 1.026 176.352 175.328 -0.004 0.000 1.059 311 H CA -0.359 55.677 56.048 -0.020 0.000 1.162 311 H CB -0.678 29.067 29.762 -0.029 0.000 1.539 311 H HN 0.629 nan 8.280 nan 0.000 0.543 312 D N 0.299 120.766 120.400 0.112 0.000 2.772 312 D HA -0.171 4.468 4.640 -0.001 0.000 0.233 312 D C 0.510 176.836 176.300 0.044 0.000 1.143 312 D CA 1.344 55.379 54.000 0.059 0.000 0.700 312 D CB -2.384 38.439 40.800 0.038 0.000 1.076 312 D HN 0.494 nan 8.370 nan 0.000 0.430 313 T N -4.462 110.134 114.554 0.069 0.000 2.923 313 T HA 0.727 5.077 4.350 -0.001 0.000 0.311 313 T C 0.989 175.722 174.700 0.055 0.000 1.183 313 T CA 1.267 63.392 62.100 0.041 0.000 1.020 313 T CB 1.741 70.642 68.868 0.055 0.000 1.165 313 T HN 1.319 nan 8.240 nan 0.000 0.482 314 R N 1.076 121.553 120.500 -0.038 0.000 2.334 314 R HA 0.595 4.935 4.340 -0.001 0.000 0.216 314 R C 1.071 177.429 176.300 0.096 0.000 0.905 314 R CA 0.918 56.953 56.100 -0.107 0.000 1.064 314 R CB -1.022 29.111 30.300 -0.278 0.000 1.046 314 R HN 0.961 nan 8.270 nan 0.000 0.508 315 K N 1.053 121.502 120.400 0.083 0.000 2.231 315 K HA 0.619 4.939 4.320 -0.001 0.000 0.275 315 K C -0.688 175.956 176.600 0.074 0.000 1.105 315 K CA -0.234 56.095 56.287 0.069 0.000 0.931 315 K CB 0.231 32.751 32.500 0.034 0.000 1.296 315 K HN 0.212 nan 8.250 nan 0.000 0.446 316 V N 1.365 121.329 119.914 0.084 0.000 2.459 316 V HA 0.750 4.869 4.120 -0.001 0.000 0.295 316 V C 0.780 176.882 176.094 0.013 0.000 1.029 316 V CA -1.054 61.266 62.300 0.033 0.000 0.874 316 V CB 1.996 33.823 31.823 0.008 0.000 0.985 316 V HN 0.850 nan 8.190 nan 0.000 0.438 317 G N 4.198 112.988 108.800 -0.018 0.000 2.370 317 G HA2 0.590 4.550 3.960 -0.001 0.000 0.317 317 G HA3 0.590 4.550 3.960 -0.001 0.000 0.317 317 G C -0.945 173.919 174.900 -0.059 0.000 1.162 317 G CA -0.461 44.622 45.100 -0.027 0.000 0.922 317 G HN 0.627 nan 8.290 nan 0.000 0.454 318 L N 3.717 124.920 121.223 -0.033 0.000 2.257 318 L HA 0.458 4.797 4.340 -0.001 0.000 0.290 318 L C -0.450 176.389 176.870 -0.052 0.000 1.044 318 L CA -0.736 54.074 54.840 -0.049 0.000 0.810 318 L CB 0.992 43.050 42.059 -0.002 0.000 1.193 318 L HN 0.303 nan 8.230 nan 0.000 0.425 319 L N 5.649 126.760 121.223 -0.187 0.000 2.272 319 L HA 0.627 4.966 4.340 -0.001 0.000 0.284 319 L C 0.373 177.172 176.870 -0.119 0.000 1.045 319 L CA -0.543 54.081 54.840 -0.359 0.000 0.842 319 L CB 0.920 42.292 42.059 -1.145 0.000 1.224 319 L HN 0.837 nan 8.230 nan 0.000 0.430 320 G N 2.349 111.285 108.800 0.227 0.000 3.069 320 G HA2 -0.035 3.925 3.960 -0.001 0.000 0.686 320 G HA3 -0.035 3.925 3.960 -0.001 0.000 0.686 320 G C -0.740 174.269 174.900 0.183 0.000 1.161 320 G CA -0.505 44.777 45.100 0.305 0.000 0.804 320 G HN 0.467 nan 8.290 nan 0.000 0.608 321 L N 1.791 123.115 121.223 0.168 0.000 2.815 321 L HA 0.448 4.787 4.340 -0.001 0.000 0.241 321 L C 1.847 178.816 176.870 0.165 0.000 1.047 321 L CA 1.719 56.646 54.840 0.145 0.000 0.939 321 L CB 0.001 42.124 42.059 0.106 0.000 1.490 321 L HN 1.375 nan 8.230 nan 0.000 0.510 322 S N -0.219 115.571 115.700 0.151 0.000 2.580 322 S HA 0.003 4.472 4.470 -0.001 0.000 0.266 322 S C 1.230 175.958 174.600 0.213 0.000 1.354 322 S CA 0.258 58.560 58.200 0.170 0.000 1.008 322 S CB -0.094 63.167 63.200 0.101 0.000 0.898 322 S HN 0.343 nan 8.310 nan 0.000 0.555 323 F N 0.161 120.176 119.950 0.108 0.000 2.502 323 F HA 0.275 4.801 4.527 -0.001 0.000 0.298 323 F C 0.562 176.450 175.800 0.148 0.000 1.111 323 F CA 0.081 58.159 58.000 0.130 0.000 1.445 323 F CB -0.387 38.680 39.000 0.111 0.000 1.081 323 F HN 0.719 nan 8.300 nan 0.000 0.558 324 K N 0.141 120.228 120.400 -0.521 0.000 2.555 324 K HA 0.747 5.066 4.320 -0.001 0.000 0.279 324 K C -0.964 175.523 176.600 -0.187 0.000 0.986 324 K CA -0.773 55.298 56.287 -0.359 0.000 0.880 324 K CB 1.309 33.486 32.500 -0.539 0.000 1.474 324 K HN -0.028 nan 8.250 nan 0.000 0.433 325 A N 0.098 122.873 122.820 -0.074 0.000 2.448 325 A HA 0.477 4.796 4.320 -0.001 0.000 0.239 325 A C 1.270 178.806 177.584 -0.080 0.000 1.080 325 A CA 0.925 52.942 52.037 -0.033 0.000 0.779 325 A CB -0.968 18.029 19.000 -0.005 0.000 1.026 325 A HN 1.526 nan 8.150 nan 0.000 0.499 326 G N -0.906 107.856 108.800 -0.063 0.000 2.179 326 G HA2 -0.095 3.865 3.960 -0.001 0.000 0.260 326 G HA3 -0.095 3.865 3.960 -0.001 0.000 0.260 326 G C 0.459 175.320 174.900 -0.065 0.000 0.977 326 G CA 1.246 46.305 45.100 -0.069 0.000 0.641 326 G HN 1.980 nan 8.290 nan 0.000 0.533 327 T N -0.791 113.726 114.554 -0.062 0.000 2.864 327 T HA 0.533 4.882 4.350 -0.001 0.000 0.299 327 T C 0.384 175.093 174.700 0.015 0.000 1.166 327 T CA 0.471 62.558 62.100 -0.023 0.000 1.007 327 T CB 1.581 70.439 68.868 -0.017 0.000 1.219 327 T HN 0.228 nan 8.240 nan 0.000 0.506 328 D N 0.873 121.305 120.400 0.052 0.000 2.369 328 D HA 0.070 4.709 4.640 -0.001 0.000 0.211 328 D C 0.098 176.454 176.300 0.093 0.000 1.077 328 D CA -0.268 53.775 54.000 0.071 0.000 0.842 328 D CB 0.060 40.908 40.800 0.081 0.000 0.947 328 D HN 0.404 nan 8.370 nan 0.000 0.509 329 D N 1.052 121.540 120.400 0.146 0.000 2.434 329 D HA 0.027 4.666 4.640 -0.001 0.000 0.252 329 D C 0.962 177.388 176.300 0.211 0.000 1.185 329 D CA -0.034 54.070 54.000 0.174 0.000 0.886 329 D CB 0.970 41.958 40.800 0.313 0.000 1.148 329 D HN 0.120 nan 8.370 nan 0.000 0.483 330 L N 3.295 124.543 121.223 0.041 0.000 2.640 330 L HA 0.201 4.540 4.340 -0.001 0.000 0.230 330 L C 1.183 178.053 176.870 0.000 0.000 1.123 330 L CA -0.206 54.669 54.840 0.058 0.000 0.900 330 L CB 0.067 42.149 42.059 0.039 0.000 1.146 330 L HN 0.110 nan 8.230 nan 0.000 0.484 331 R N 1.656 122.090 120.500 -0.110 0.000 2.502 331 R HA -0.023 4.316 4.340 -0.001 0.000 0.292 331 R C 0.183 176.426 176.300 -0.095 0.000 0.998 331 R CA 0.172 56.194 56.100 -0.131 0.000 1.056 331 R CB -0.065 30.128 30.300 -0.179 0.000 0.939 331 R HN 0.166 nan 8.270 nan 0.000 0.411 332 E N 0.380 120.572 120.200 -0.014 0.000 2.403 332 E HA -0.250 4.100 4.350 -0.001 0.000 0.241 332 E C -0.637 175.982 176.600 0.031 0.000 1.201 332 E CA 0.664 57.065 56.400 0.002 0.000 0.721 332 E CB -0.686 28.996 29.700 -0.029 0.000 1.245 332 E HN 0.510 nan 8.360 nan 0.000 0.392 333 S N 0.515 116.272 115.700 0.095 0.000 2.510 333 S HA 0.215 4.684 4.470 -0.001 0.000 0.279 333 S C -1.187 173.502 174.600 0.148 0.000 1.284 333 S CA -1.379 56.928 58.200 0.179 0.000 1.059 333 S CB 0.959 64.294 63.200 0.225 0.000 0.901 333 S HN -0.020 nan 8.310 nan 0.000 0.491 334 P HA -0.011 nan 4.420 nan 0.000 0.229 334 P C 1.258 178.738 177.300 0.300 0.000 1.160 334 P CA 0.260 63.412 63.100 0.086 0.000 0.777 334 P CB 0.084 31.658 31.700 -0.210 0.000 0.814 335 L N -0.857 120.571 121.223 0.341 0.000 2.109 335 L HA -0.063 4.276 4.340 -0.001 0.000 0.207 335 L C 2.469 179.456 176.870 0.196 0.000 1.086 335 L CA 1.342 56.357 54.840 0.292 0.000 0.760 335 L CB -1.728 40.475 42.059 0.241 0.000 0.910 335 L HN -0.084 nan 8.230 nan 0.000 0.437 336 V N 0.482 120.501 119.914 0.175 0.000 2.295 336 V HA -0.262 3.858 4.120 -0.001 0.000 0.246 336 V C 3.051 179.225 176.094 0.134 0.000 1.049 336 V CA 2.041 64.426 62.300 0.142 0.000 1.024 336 V CB -1.049 30.861 31.823 0.145 0.000 0.648 336 V HN 0.576 nan 8.190 nan 0.000 0.447 337 E N -0.001 120.274 120.200 0.125 0.000 2.070 337 E HA -0.318 4.031 4.350 -0.001 0.000 0.197 337 E C 2.087 178.750 176.600 0.105 0.000 1.004 337 E CA 1.988 58.444 56.400 0.093 0.000 0.805 337 E CB -0.864 28.868 29.700 0.054 0.000 0.744 337 E HN 0.460 nan 8.360 nan 0.000 0.451 338 L N 0.440 121.759 121.223 0.159 0.000 2.046 338 L HA 0.080 4.419 4.340 -0.001 0.000 0.208 338 L C 2.791 179.746 176.870 0.143 0.000 1.077 338 L CA 2.401 57.346 54.840 0.176 0.000 0.747 338 L CB -0.806 41.389 42.059 0.226 0.000 0.896 338 L HN 0.370 nan 8.230 nan 0.000 0.432 339 A N -0.968 121.928 122.820 0.127 0.000 1.902 339 A HA -0.154 4.166 4.320 -0.001 0.000 0.217 339 A C 1.378 179.041 177.584 0.132 0.000 1.181 339 A CA 1.057 53.163 52.037 0.114 0.000 0.623 339 A CB -0.650 18.412 19.000 0.103 0.000 0.818 339 A HN 0.603 nan 8.150 nan 0.000 0.443 343 I N 1.178 121.865 120.570 0.194 0.000 2.179 343 I HA -0.174 3.995 4.170 -0.001 0.000 0.242 343 I C 2.395 178.600 176.117 0.146 0.000 1.088 343 I CA 2.087 63.489 61.300 0.169 0.000 1.357 343 I CB -0.504 37.588 38.000 0.152 0.000 1.051 343 I HN 0.399 nan 8.210 nan 0.000 0.409 344 G N 0.591 109.461 108.800 0.116 0.000 2.470 344 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.220 344 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.220 344 G C 1.564 176.537 174.900 0.122 0.000 1.121 344 G CA 0.513 45.660 45.100 0.079 0.000 0.766 344 G HN 0.181 nan 8.290 nan 0.000 0.553 345 K N 0.030 120.568 120.400 0.229 0.000 2.387 345 K HA 0.205 4.524 4.320 -0.001 0.000 0.198 345 K C 1.470 178.218 176.600 0.247 0.000 1.022 345 K CA 0.431 56.899 56.287 0.302 0.000 1.128 345 K CB 0.530 33.349 32.500 0.533 0.000 0.853 345 K HN 0.329 nan 8.250 nan 0.000 0.523 346 G N 1.176 110.086 108.800 0.184 0.000 2.141 346 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.242 346 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.242 346 G C -0.201 174.689 174.900 -0.016 0.000 0.982 346 G CA -0.167 44.965 45.100 0.052 0.000 0.662 346 G HN 0.214 nan 8.290 nan 0.000 0.527 347 Y N 0.447 120.775 120.300 0.046 0.000 2.379 347 Y HA 0.424 4.974 4.550 -0.001 0.000 0.337 347 Y C 1.087 177.003 175.900 0.027 0.000 1.238 347 Y CA 0.009 58.126 58.100 0.027 0.000 1.405 347 Y CB 0.704 39.176 38.460 0.021 0.000 1.310 347 Y HN 0.225 nan 8.280 nan 0.000 0.569 348 E N 3.158 123.436 120.200 0.130 0.000 1.986 348 E HA 0.275 4.625 4.350 -0.001 0.000 0.264 348 E C -1.661 175.001 176.600 0.103 0.000 1.023 348 E CA -0.620 55.831 56.400 0.084 0.000 0.834 348 E CB 0.155 29.878 29.700 0.037 0.000 1.111 348 E HN 0.435 nan 8.360 nan 0.000 0.417 349 L N 4.521 125.806 121.223 0.104 0.000 2.295 349 L HA 0.454 4.793 4.340 -0.001 0.000 0.285 349 L C -0.858 176.051 176.870 0.065 0.000 1.035 349 L CA -0.227 54.665 54.840 0.087 0.000 0.806 349 L CB 1.093 43.210 42.059 0.096 0.000 1.214 349 L HN 0.420 nan 8.230 nan 0.000 0.426 350 R N 5.776 126.309 120.500 0.054 0.000 2.599 350 R HA 0.689 5.029 4.340 -0.001 0.000 0.295 350 R C -1.243 175.094 176.300 0.061 0.000 0.963 350 R CA -0.665 55.468 56.100 0.056 0.000 0.883 350 R CB 1.917 32.247 30.300 0.051 0.000 1.171 350 R HN 0.599 nan 8.270 nan 0.000 0.450 351 I N 2.638 123.254 120.570 0.076 0.000 2.509 351 I HA 0.388 4.557 4.170 -0.001 0.000 0.293 351 I C -0.945 175.263 176.117 0.153 0.000 1.020 351 I CA -0.864 60.492 61.300 0.093 0.000 1.088 351 I CB 1.718 39.758 38.000 0.066 0.000 1.267 351 I HN 0.454 nan 8.210 nan 0.000 0.430 352 F N 5.784 125.752 119.950 0.029 0.000 2.482 352 F HA 0.561 5.087 4.527 -0.001 0.000 0.331 352 F C -0.867 175.012 175.800 0.131 0.000 1.115 352 F CA -0.179 57.865 58.000 0.074 0.000 0.955 352 F CB 1.151 40.199 39.000 0.079 0.000 1.136 352 F HN 0.387 nan 8.300 nan 0.000 0.452 353 D N 5.914 125.965 120.400 -0.583 0.000 2.419 353 D HA 0.121 4.760 4.640 -0.001 0.000 0.219 353 D C 0.396 176.379 176.300 -0.529 0.000 1.349 353 D CA -0.354 53.432 54.000 -0.356 0.000 0.964 353 D CB 1.208 41.981 40.800 -0.046 0.000 1.463 353 D HN 0.840 nan 8.370 nan 0.000 0.573 354 R N 2.761 122.919 120.500 -0.571 0.000 2.115 354 R HA -0.016 4.324 4.340 -0.001 0.000 0.230 354 R C 0.770 177.018 176.300 -0.086 0.000 1.111 354 R CA 0.803 56.710 56.100 -0.322 0.000 0.976 354 R CB -0.067 30.169 30.300 -0.106 0.000 0.870 354 R HN 0.147 nan 8.270 nan 0.000 0.445 355 N N 0.918 119.587 118.700 -0.052 0.000 2.250 355 N HA -0.066 4.673 4.740 -0.001 0.000 0.181 355 N C 1.908 177.457 175.510 0.064 0.000 1.017 355 N CA 1.314 54.371 53.050 0.011 0.000 0.866 355 N CB -0.075 38.407 38.487 -0.008 0.000 0.985 355 N HN 0.079 nan 8.380 nan 0.000 0.429 356 V N 1.621 121.549 119.914 0.023 0.000 2.358 356 V HA -0.182 3.937 4.120 -0.001 0.000 0.246 356 V C 2.424 178.537 176.094 0.032 0.000 1.047 356 V CA 1.516 63.840 62.300 0.038 0.000 1.035 356 V CB -0.503 31.337 31.823 0.027 0.000 0.658 356 V HN 0.203 nan 8.190 nan 0.000 0.452 357 E N -0.093 120.098 120.200 -0.016 0.000 2.049 357 E HA -0.295 4.055 4.350 -0.001 0.000 0.198 357 E C 2.084 178.707 176.600 0.038 0.000 1.007 357 E CA 2.029 58.417 56.400 -0.020 0.000 0.809 357 E CB -0.552 29.100 29.700 -0.080 0.000 0.749 357 E HN 0.660 nan 8.360 nan 0.000 0.450 358 Y N 0.172 120.456 120.300 -0.026 0.000 2.165 358 Y HA -0.239 4.310 4.550 -0.001 0.000 0.286 358 Y C 2.062 177.984 175.900 0.036 0.000 1.155 358 Y CA 2.035 60.154 58.100 0.031 0.000 1.164 358 Y CB -0.592 37.903 38.460 0.059 0.000 0.978 358 Y HN 0.147 nan 8.280 nan 0.000 0.513 359 A N 1.209 124.155 122.820 0.209 0.000 2.015 359 A HA -0.187 4.132 4.320 -0.001 0.000 0.219 359 A C 2.268 179.859 177.584 0.011 0.000 1.163 359 A CA 1.572 53.690 52.037 0.134 0.000 0.646 359 A CB -0.777 18.304 19.000 0.135 0.000 0.806 359 A HN 0.665 nan 8.150 nan 0.000 0.448 360 R N -0.667 119.820 120.500 -0.022 0.000 2.237 360 R HA 0.012 4.351 4.340 -0.001 0.000 0.219 360 R C 1.142 177.370 176.300 -0.119 0.000 1.080 360 R CA 1.615 57.688 56.100 -0.045 0.000 0.995 360 R CB -0.444 29.837 30.300 -0.032 0.000 0.875 360 R HN 0.293 nan 8.270 nan 0.000 0.462 361 V N 0.320 120.092 119.914 -0.237 0.000 2.690 361 V HA 0.064 4.184 4.120 -0.001 0.000 0.240 361 V C 0.532 176.320 176.094 -0.511 0.000 1.078 361 V CA 0.672 62.721 62.300 -0.418 0.000 1.102 361 V CB -0.147 31.298 31.823 -0.630 0.000 0.800 361 V HN 0.328 nan 8.190 nan 0.000 0.479 362 H N 0.495 119.387 119.070 -0.296 0.000 2.551 362 H HA 0.682 5.237 4.556 -0.001 0.000 0.321 362 H C 0.321 175.615 175.328 -0.058 0.000 1.028 362 H CA 0.570 56.480 56.048 -0.230 0.000 1.215 362 H CB 1.123 30.614 29.762 -0.452 0.000 1.414 362 H HN 0.424 nan 8.280 nan 0.000 0.480 363 G N 0.449 109.309 108.800 0.101 0.000 2.369 363 G HA2 0.226 4.186 3.960 -0.001 0.000 0.307 363 G HA3 0.226 4.186 3.960 -0.001 0.000 0.307 363 G C -0.470 174.465 174.900 0.059 0.000 1.327 363 G CA -0.195 44.962 45.100 0.096 0.000 0.963 363 G HN 0.567 nan 8.290 nan 0.000 0.590 364 A N -0.791 122.062 122.820 0.056 0.000 2.387 364 A HA 0.469 4.788 4.320 -0.001 0.000 0.234 364 A C 1.131 178.740 177.584 0.043 0.000 1.253 364 A CA 1.018 53.081 52.037 0.043 0.000 0.894 364 A CB -0.074 18.949 19.000 0.038 0.000 0.963 364 A HN 0.673 nan 8.150 nan 0.000 0.508 365 N N 0.331 119.060 118.700 0.047 0.000 2.235 365 N HA 0.038 4.778 4.740 -0.001 0.000 0.231 365 N C 1.353 176.917 175.510 0.089 0.000 1.177 365 N CA 0.424 53.507 53.050 0.056 0.000 0.874 365 N CB 0.030 38.524 38.487 0.012 0.000 1.097 365 N HN 0.554 nan 8.380 nan 0.000 0.518 366 K N -0.812 119.626 120.400 0.064 0.000 2.211 366 K HA -0.026 4.293 4.320 -0.001 0.000 0.203 366 K C 1.643 178.282 176.600 0.066 0.000 1.050 366 K CA 1.514 57.833 56.287 0.053 0.000 0.945 366 K CB -0.198 32.309 32.500 0.012 0.000 0.732 366 K HN 0.148 nan 8.250 nan 0.000 0.451 367 E N 1.756 122.000 120.200 0.074 0.000 2.051 367 E HA -0.224 4.125 4.350 -0.001 0.000 0.192 367 E C 1.751 178.408 176.600 0.095 0.000 0.991 367 E CA 1.412 57.852 56.400 0.067 0.000 0.799 367 E CB -1.171 28.567 29.700 0.062 0.000 0.748 367 E HN 0.599 nan 8.360 nan 0.000 0.449 368 Y N 0.600 120.905 120.300 0.008 0.000 2.224 368 Y HA -0.088 4.461 4.550 -0.001 0.000 0.289 368 Y C 2.221 178.122 175.900 0.001 0.000 1.146 368 Y CA 1.895 60.000 58.100 0.010 0.000 1.182 368 Y CB -0.184 38.285 38.460 0.015 0.000 0.983 368 Y HN 0.221 nan 8.280 nan 0.000 0.524 369 I N 0.312 121.040 120.570 0.264 0.000 2.252 369 I HA -0.211 3.958 4.170 -0.001 0.000 0.245 369 I C 2.671 178.799 176.117 0.017 0.000 1.102 369 I CA 1.703 63.094 61.300 0.151 0.000 1.385 369 I CB -0.808 37.265 38.000 0.121 0.000 1.064 369 I HN 0.403 nan 8.210 nan 0.000 0.414 370 E N -0.033 120.174 120.200 0.012 0.000 2.230 370 E HA -0.073 4.276 4.350 -0.001 0.000 0.192 370 E C 2.142 178.724 176.600 -0.029 0.000 0.987 370 E CA 1.443 57.837 56.400 -0.011 0.000 0.841 370 E CB -0.264 29.434 29.700 -0.002 0.000 0.783 370 E HN 0.482 nan 8.360 nan 0.000 0.481 371 S N -1.123 114.550 115.700 -0.044 0.000 2.641 371 S HA 0.231 4.700 4.470 -0.001 0.000 0.239 371 S C 2.467 177.011 174.600 -0.092 0.000 1.081 371 S CA 0.613 58.783 58.200 -0.050 0.000 0.904 371 S CB 0.565 63.748 63.200 -0.029 0.000 0.803 371 S HN 0.643 nan 8.310 nan 0.000 0.510 372 K N 1.906 122.187 120.400 -0.199 0.000 2.031 372 K HA 0.206 4.526 4.320 -0.001 0.000 0.205 372 K C 1.337 177.788 176.600 -0.249 0.000 1.049 372 K CA 1.506 57.611 56.287 -0.303 0.000 0.939 372 K CB -1.092 31.007 32.500 -0.669 0.000 0.717 372 K HN 0.674 nan 8.250 nan 0.000 0.438 373 I N -2.950 117.419 120.570 -0.336 0.000 3.266 373 I HA 0.314 4.484 4.170 -0.001 0.000 0.346 373 I C -2.184 173.714 176.117 -0.364 0.000 1.458 373 I CA -1.751 59.331 61.300 -0.364 0.000 0.997 373 I CB 1.589 39.376 38.000 -0.356 0.000 1.733 373 I HN -0.099 nan 8.210 nan 0.000 0.507 374 P HA -0.188 nan 4.420 nan 0.000 0.220 374 P C 1.464 178.728 177.300 -0.060 0.000 1.148 374 P CA 1.620 64.679 63.100 -0.069 0.000 0.803 374 P CB -0.338 31.367 31.700 0.008 0.000 0.782 375 H N -1.334 117.731 119.070 -0.008 0.000 2.491 375 H HA 0.041 4.597 4.556 -0.001 0.000 0.290 375 H C 1.387 176.728 175.328 0.022 0.000 1.050 375 H CA 0.868 56.920 56.048 0.007 0.000 1.309 375 H CB -1.121 28.644 29.762 0.005 0.000 1.392 375 H HN 0.006 nan 8.280 nan 0.000 0.554 376 V N 1.429 121.087 119.914 -0.426 0.000 2.436 376 V HA -0.151 3.968 4.120 -0.001 0.000 0.240 376 V C 2.889 178.929 176.094 -0.090 0.000 1.040 376 V CA 1.407 63.588 62.300 -0.198 0.000 1.052 376 V CB -0.229 31.448 31.823 -0.243 0.000 0.707 376 V HN 0.573 nan 8.190 nan 0.000 0.469 377 S N 1.559 117.194 115.700 -0.108 0.000 2.423 377 S HA -0.168 4.302 4.470 -0.001 0.000 0.231 377 S C 1.996 176.584 174.600 -0.020 0.000 1.014 377 S CA 1.461 59.636 58.200 -0.042 0.000 0.965 377 S CB -0.681 62.499 63.200 -0.033 0.000 0.785 377 S HN 0.697 nan 8.310 nan 0.000 0.495 378 S N 0.884 116.573 115.700 -0.018 0.000 2.547 378 S HA 0.142 4.611 4.470 -0.001 0.000 0.235 378 S C 1.323 175.933 174.600 0.017 0.000 0.980 378 S CA 0.261 58.464 58.200 0.004 0.000 0.941 378 S CB -0.428 62.781 63.200 0.015 0.000 0.763 378 S HN 0.361 nan 8.310 nan 0.000 0.532 379 L N 0.721 121.955 121.223 0.019 0.000 2.607 379 L HA 0.500 4.840 4.340 -0.001 0.000 0.228 379 L C 0.498 177.390 176.870 0.037 0.000 1.123 379 L CA 0.070 54.931 54.840 0.034 0.000 0.890 379 L CB -0.769 41.316 42.059 0.043 0.000 1.103 379 L HN 0.345 nan 8.230 nan 0.000 0.468 380 L N -0.344 120.894 121.223 0.025 0.000 2.456 380 L HA 0.152 4.492 4.340 -0.001 0.000 0.272 380 L C -0.348 176.546 176.870 0.040 0.000 1.189 380 L CA 0.060 54.915 54.840 0.025 0.000 0.846 380 L CB 0.777 42.835 42.059 -0.002 0.000 1.111 380 L HN -0.258 nan 8.230 nan 0.000 0.475 381 V N 1.794 121.751 119.914 0.072 0.000 2.531 381 V HA 0.130 4.249 4.120 -0.001 0.000 0.301 381 V C 0.683 176.864 176.094 0.144 0.000 1.034 381 V CA -0.291 62.069 62.300 0.100 0.000 0.865 381 V CB 1.854 33.748 31.823 0.118 0.000 0.995 381 V HN 0.947 nan 8.190 nan 0.000 0.424 382 S N 1.446 117.214 115.700 0.113 0.000 2.453 382 S HA -0.051 4.418 4.470 -0.001 0.000 0.231 382 S C 0.593 175.360 174.600 0.279 0.000 1.005 382 S CA 0.630 58.906 58.200 0.125 0.000 0.949 382 S CB 0.007 63.253 63.200 0.076 0.000 0.774 382 S HN 0.838 nan 8.310 nan 0.000 0.510 383 D N 0.735 121.290 120.400 0.257 0.000 2.381 383 D HA 0.197 4.836 4.640 -0.001 0.000 0.235 383 D C 0.793 177.192 176.300 0.165 0.000 1.068 383 D CA -0.503 53.627 54.000 0.217 0.000 0.832 383 D CB 1.566 42.432 40.800 0.111 0.000 1.101 383 D HN 0.100 nan 8.370 nan 0.000 0.515 384 L N 4.926 126.152 121.223 0.005 0.000 2.012 384 L HA -0.161 4.179 4.340 -0.001 0.000 0.210 384 L C 1.480 178.247 176.870 -0.172 0.000 1.073 384 L CA 1.959 56.569 54.840 -0.382 0.000 0.748 384 L CB -0.428 41.183 42.059 -0.746 0.000 0.891 384 L HN 0.434 nan 8.230 nan 0.000 0.431 385 D N -0.699 119.642 120.400 -0.098 0.000 2.221 385 D HA -0.222 4.417 4.640 -0.001 0.000 0.204 385 D C 2.037 178.317 176.300 -0.034 0.000 0.982 385 D CA 1.344 55.307 54.000 -0.063 0.000 0.857 385 D CB 0.105 40.883 40.800 -0.037 0.000 0.934 385 D HN 0.544 nan 8.370 nan 0.000 0.475 386 E N 0.701 120.898 120.200 -0.006 0.000 2.072 386 E HA -0.090 4.259 4.350 -0.001 0.000 0.190 386 E C 2.039 178.644 176.600 0.008 0.000 0.982 386 E CA 0.561 56.968 56.400 0.011 0.000 0.803 386 E CB -0.204 29.517 29.700 0.035 0.000 0.755 386 E HN -0.010 nan 8.360 nan 0.000 0.453 387 V N 0.163 120.084 119.914 0.013 0.000 2.287 387 V HA -0.264 3.855 4.120 -0.001 0.000 0.248 387 V C 2.439 178.514 176.094 -0.031 0.000 1.053 387 V CA 1.692 63.996 62.300 0.007 0.000 1.027 387 V CB -0.566 31.271 31.823 0.024 0.000 0.646 387 V HN 0.201 nan 8.190 nan 0.000 0.447 388 V N 0.273 120.149 119.914 -0.064 0.000 2.255 388 V HA -0.285 3.835 4.120 -0.001 0.000 0.247 388 V C 2.724 178.793 176.094 -0.043 0.000 1.051 388 V CA 2.213 64.470 62.300 -0.071 0.000 1.018 388 V CB -1.212 30.557 31.823 -0.089 0.000 0.641 388 V HN 0.568 nan 8.190 nan 0.000 0.445 389 A N -0.643 122.158 122.820 -0.032 0.000 1.902 389 A HA -0.202 4.117 4.320 -0.001 0.000 0.217 389 A C 2.400 179.976 177.584 -0.012 0.000 1.181 389 A CA 2.317 54.342 52.037 -0.020 0.000 0.623 389 A CB -0.629 18.362 19.000 -0.014 0.000 0.818 389 A HN 0.510 nan 8.150 nan 0.000 0.443 390 S N -0.289 115.407 115.700 -0.006 0.000 2.527 390 S HA 0.116 4.586 4.470 -0.001 0.000 0.222 390 S C 0.722 175.323 174.600 0.002 0.000 0.985 390 S CA 0.307 58.508 58.200 0.001 0.000 0.921 390 S CB -0.055 63.151 63.200 0.010 0.000 0.772 390 S HN 0.489 nan 8.310 nan 0.000 0.529 391 S N 0.414 116.110 115.700 -0.005 0.000 2.593 391 S HA 0.532 5.002 4.470 -0.001 0.000 0.297 391 S C 0.938 175.535 174.600 -0.005 0.000 1.112 391 S CA -0.213 57.985 58.200 -0.002 0.000 1.043 391 S CB 1.591 64.785 63.200 -0.011 0.000 1.054 391 S HN 0.471 nan 8.310 nan 0.000 0.516 392 D N 0.699 121.103 120.400 0.007 0.000 2.323 392 D HA 0.322 4.962 4.640 -0.001 0.000 0.218 392 D C 0.319 176.629 176.300 0.017 0.000 0.973 392 D CA 0.428 54.434 54.000 0.009 0.000 0.890 392 D CB 0.065 40.877 40.800 0.020 0.000 1.011 392 D HN 0.361 nan 8.370 nan 0.000 0.499 393 V N 1.106 121.036 119.914 0.026 0.000 2.384 393 V HA 0.516 4.636 4.120 -0.001 0.000 0.287 393 V C -0.527 175.553 176.094 -0.025 0.000 1.020 393 V CA -0.527 61.791 62.300 0.029 0.000 0.850 393 V CB 1.285 33.133 31.823 0.042 0.000 0.987 393 V HN 0.405 nan 8.190 nan 0.000 0.436 394 L N 5.669 126.864 121.223 -0.046 0.000 2.287 394 L HA 0.579 4.918 4.340 -0.001 0.000 0.287 394 L C -0.509 176.291 176.870 -0.117 0.000 1.022 394 L CA -0.628 54.155 54.840 -0.096 0.000 0.814 394 L CB 1.932 43.921 42.059 -0.116 0.000 1.217 394 L HN 0.362 nan 8.230 nan 0.000 0.420 395 V N 4.926 124.751 119.914 -0.147 0.000 2.328 395 V HA 0.260 4.379 4.120 -0.001 0.000 0.278 395 V C 0.144 176.121 176.094 -0.195 0.000 1.021 395 V CA -0.600 61.606 62.300 -0.157 0.000 0.838 395 V CB 1.487 33.215 31.823 -0.158 0.000 0.999 395 V HN 0.426 nan 8.190 nan 0.000 0.447 396 L N 5.184 126.322 121.223 -0.142 0.000 2.312 396 L HA 0.339 4.678 4.340 -0.001 0.000 0.287 396 L C 1.361 178.254 176.870 0.039 0.000 1.091 396 L CA 0.634 55.418 54.840 -0.094 0.000 0.846 396 L CB 0.152 42.251 42.059 0.068 0.000 1.219 396 L HN 0.771 nan 8.230 nan 0.000 0.439 397 G N 3.995 112.807 108.800 0.020 0.000 2.490 397 G HA2 -0.052 3.907 3.960 -0.001 0.000 0.211 397 G HA3 -0.052 3.907 3.960 -0.001 0.000 0.211 397 G C 0.557 175.580 174.900 0.205 0.000 1.159 397 G CA 0.163 45.291 45.100 0.047 0.000 0.819 397 G HN 0.646 nan 8.290 nan 0.000 0.539 398 N N -1.626 117.286 118.700 0.355 0.000 2.697 398 N HA 0.453 5.193 4.740 -0.001 0.000 0.272 398 N C 0.298 176.091 175.510 0.470 0.000 1.381 398 N CA -0.285 52.967 53.050 0.336 0.000 0.797 398 N CB 0.856 39.487 38.487 0.240 0.000 1.523 398 N HN -0.032 nan 8.380 nan 0.000 0.518 399 G N -0.695 108.251 108.800 0.243 0.000 3.452 399 G HA2 0.023 3.982 3.960 -0.001 0.000 0.258 399 G HA3 0.023 3.982 3.960 -0.001 0.000 0.258 399 G C -0.412 174.598 174.900 0.183 0.000 1.305 399 G CA -0.246 44.955 45.100 0.169 0.000 1.514 399 G HN 0.651 nan 8.290 nan 0.000 0.593 400 D N 0.372 120.850 120.400 0.130 0.000 2.390 400 D HA 0.294 4.934 4.640 -0.001 0.000 0.249 400 D C 1.511 177.677 176.300 -0.223 0.000 1.144 400 D CA 0.378 54.212 54.000 -0.276 0.000 0.880 400 D CB 1.108 41.406 40.800 -0.836 0.000 1.182 400 D HN 0.333 nan 8.370 nan 0.000 0.451 401 E N 3.914 124.048 120.200 -0.111 0.000 2.265 401 E HA -0.118 4.232 4.350 -0.001 0.000 0.196 401 E C 2.143 178.671 176.600 -0.120 0.000 0.996 401 E CA 0.720 57.106 56.400 -0.023 0.000 0.832 401 E CB -0.645 29.044 29.700 -0.020 0.000 0.756 401 E HN 0.684 nan 8.360 nan 0.000 0.491 402 L N -0.825 120.226 121.223 -0.286 0.000 2.353 402 L HA -0.060 4.279 4.340 -0.001 0.000 0.220 402 L C 1.751 178.533 176.870 -0.147 0.000 1.133 402 L CA 0.780 55.480 54.840 -0.233 0.000 0.798 402 L CB -0.272 41.640 42.059 -0.245 0.000 0.922 402 L HN 0.315 nan 8.230 nan 0.000 0.445 403 F N -1.817 118.024 119.950 -0.182 0.000 2.789 403 F HA 0.034 4.560 4.527 -0.001 0.000 0.300 403 F C 2.084 177.600 175.800 -0.473 0.000 1.132 403 F CA -0.224 57.528 58.000 -0.415 0.000 1.404 403 F CB -1.225 37.364 39.000 -0.685 0.000 1.114 403 F HN -0.202 nan 8.300 nan 0.000 0.584 404 V N 0.745 120.593 119.914 -0.109 0.000 2.295 404 V HA -0.282 3.837 4.120 -0.001 0.000 0.246 404 V C 2.487 178.563 176.094 -0.031 0.000 1.049 404 V CA 2.384 64.672 62.300 -0.020 0.000 1.024 404 V CB -1.413 30.460 31.823 0.083 0.000 0.648 404 V HN 0.437 nan 8.190 nan 0.000 0.447 405 D N -0.315 120.066 120.400 -0.032 0.000 2.133 405 D HA -0.227 4.412 4.640 -0.001 0.000 0.195 405 D C 2.184 178.458 176.300 -0.042 0.000 0.997 405 D CA 1.801 55.783 54.000 -0.030 0.000 0.840 405 D CB -0.404 40.377 40.800 -0.032 0.000 0.947 405 D HN 0.366 nan 8.370 nan 0.000 0.452 406 L N 0.114 121.297 121.223 -0.067 0.000 2.042 406 L HA -0.114 4.226 4.340 -0.001 0.000 0.210 406 L C 2.878 179.707 176.870 -0.069 0.000 1.076 406 L CA 2.334 57.124 54.840 -0.082 0.000 0.749 406 L CB -0.140 41.842 42.059 -0.128 0.000 0.893 406 L HN 0.384 nan 8.230 nan 0.000 0.432 407 V N -0.841 119.029 119.914 -0.073 0.000 2.649 407 V HA -0.122 3.997 4.120 -0.001 0.000 0.248 407 V C 1.820 177.919 176.094 0.009 0.000 1.054 407 V CA 1.697 63.982 62.300 -0.024 0.000 1.073 407 V CB -0.408 31.416 31.823 0.002 0.000 0.699 407 V HN 0.484 nan 8.190 nan 0.000 0.463 408 N N 1.386 120.089 118.700 0.005 0.000 2.446 408 N HA 0.154 4.894 4.740 -0.001 0.000 0.179 408 N C 0.846 176.361 175.510 0.008 0.000 1.054 408 N CA 1.365 54.424 53.050 0.015 0.000 0.905 408 N CB -0.027 38.469 38.487 0.015 0.000 0.973 408 N HN 0.708 nan 8.380 nan 0.000 0.448 409 K N 0.312 120.709 120.400 -0.005 0.000 3.157 409 K HA 0.315 4.634 4.320 -0.001 0.000 0.173 409 K C -0.314 176.276 176.600 -0.017 0.000 1.127 409 K CA -0.572 55.711 56.287 -0.008 0.000 0.849 409 K CB -0.866 31.628 32.500 -0.010 0.000 1.038 409 K HN -0.018 nan 8.250 nan 0.000 0.603 410 T N 3.634 118.179 114.554 -0.015 0.000 2.888 410 T HA 0.343 4.693 4.350 -0.001 0.000 0.301 410 T C -2.008 172.678 174.700 -0.023 0.000 1.001 410 T CA -0.601 61.485 62.100 -0.024 0.000 1.147 410 T CB 0.678 69.535 68.868 -0.018 0.000 0.931 410 T HN 0.434 nan 8.240 nan 0.000 0.541 411 P HA 0.348 nan 4.420 nan 0.000 0.271 411 P C 0.118 177.404 177.300 -0.023 0.000 1.218 411 P CA -0.270 62.815 63.100 -0.025 0.000 0.780 411 P CB 0.180 31.862 31.700 -0.029 0.000 0.901 412 S N 1.098 116.786 115.700 -0.020 0.000 2.573 412 S HA 0.403 4.873 4.470 -0.001 0.000 0.277 412 S C 1.381 175.967 174.600 -0.023 0.000 1.346 412 S CA 0.318 58.506 58.200 -0.020 0.000 1.034 412 S CB -0.689 62.501 63.200 -0.017 0.000 0.879 412 S HN 0.953 nan 8.310 nan 0.000 0.528 413 G N 0.717 109.502 108.800 -0.026 0.000 2.148 413 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.254 413 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.254 413 G C 0.028 174.910 174.900 -0.030 0.000 0.981 413 G CA 0.510 45.593 45.100 -0.028 0.000 0.670 413 G HN 0.691 nan 8.290 nan 0.000 0.528 414 K N 0.164 120.545 120.400 -0.032 0.000 2.156 414 K HA 0.599 4.919 4.320 -0.001 0.000 0.254 414 K C -0.011 176.566 176.600 -0.037 0.000 0.950 414 K CA -0.691 55.578 56.287 -0.031 0.000 0.849 414 K CB 1.586 34.066 32.500 -0.033 0.000 1.100 414 K HN 0.075 nan 8.250 nan 0.000 0.434 415 K N 2.290 122.675 120.400 -0.026 0.000 2.274 415 K HA 0.369 4.688 4.320 -0.001 0.000 0.262 415 K C -0.498 176.111 176.600 0.016 0.000 0.961 415 K CA -1.104 55.169 56.287 -0.023 0.000 0.833 415 K CB 1.282 33.759 32.500 -0.039 0.000 1.102 415 K HN 0.217 nan 8.250 nan 0.000 0.436 416 L N 2.786 124.016 121.223 0.012 0.000 2.307 416 L HA 0.355 4.694 4.340 -0.001 0.000 0.282 416 L C -0.317 176.567 176.870 0.022 0.000 1.051 416 L CA -0.701 54.143 54.840 0.006 0.000 0.804 416 L CB 1.678 43.744 42.059 0.011 0.000 1.197 416 L HN 0.243 nan 8.230 nan 0.000 0.431 417 V N 2.985 122.888 119.914 -0.018 0.000 2.325 417 V HA 0.273 4.393 4.120 -0.001 0.000 0.280 417 V C -0.635 175.428 176.094 -0.052 0.000 1.016 417 V CA -0.808 61.458 62.300 -0.057 0.000 0.818 417 V CB 1.475 33.227 31.823 -0.119 0.000 1.019 417 V HN 0.642 nan 8.190 nan 0.000 0.434 418 D N 4.496 124.896 120.400 0.001 0.000 2.359 418 D HA 0.336 4.976 4.640 -0.001 0.000 0.230 418 D C 0.657 177.000 176.300 0.071 0.000 1.118 418 D CA -0.151 53.939 54.000 0.149 0.000 0.844 418 D CB 1.425 42.457 40.800 0.387 0.000 1.059 418 D HN 0.427 nan 8.370 nan 0.000 0.493 419 L N 3.381 124.639 121.223 0.059 0.000 2.607 419 L HA 0.099 4.438 4.340 -0.001 0.000 0.228 419 L C 1.665 178.667 176.870 0.219 0.000 1.123 419 L CA -0.074 54.756 54.840 -0.017 0.000 0.890 419 L CB 0.393 42.254 42.059 -0.330 0.000 1.103 419 L HN 0.379 nan 8.230 nan 0.000 0.468 420 V N -2.422 117.697 119.914 0.341 0.000 3.250 420 V HA 0.522 4.642 4.120 -0.001 0.000 0.240 420 V C 1.003 177.159 176.094 0.102 0.000 1.275 420 V CA 0.836 63.264 62.300 0.212 0.000 1.206 420 V CB 1.023 32.889 31.823 0.071 0.000 0.976 420 V HN 0.319 nan 8.190 nan 0.000 0.467 421 G N 0.293 109.171 108.800 0.130 0.000 2.188 421 G HA2 -0.094 3.865 3.960 -0.001 0.000 0.112 421 G HA3 -0.094 3.865 3.960 -0.001 0.000 0.112 421 G C -0.372 174.364 174.900 -0.274 0.000 1.048 421 G CA -0.095 44.814 45.100 -0.319 0.000 0.720 421 G HN 0.456 nan 8.290 nan 0.000 0.487 425 H N -0.875 118.201 119.070 0.010 0.000 3.471 425 H HA 0.675 5.231 4.556 -0.001 0.000 0.318 425 H C 0.054 175.453 175.328 0.118 0.000 1.676 425 H CA -0.110 55.958 56.048 0.033 0.000 1.293 425 H CB 0.390 30.176 29.762 0.040 0.000 1.738 425 H HN -0.096 nan 8.280 nan 0.000 0.690 426 T N -1.136 113.599 114.554 0.302 0.000 2.824 426 T HA 0.246 4.596 4.350 -0.001 0.000 0.277 426 T C 0.584 175.433 174.700 0.248 0.000 0.975 426 T CA -0.589 61.691 62.100 0.299 0.000 0.966 426 T CB 0.759 69.750 68.868 0.205 0.000 1.054 426 T HN 0.721 nan 8.240 nan 0.000 0.533 427 T N 0.106 114.775 114.554 0.192 0.000 2.932 427 T HA 0.450 4.800 4.350 -0.001 0.000 0.312 427 T C 0.383 175.129 174.700 0.077 0.000 1.071 427 T CA -0.135 62.031 62.100 0.110 0.000 1.128 427 T CB -0.195 68.690 68.868 0.029 0.000 0.984 427 T HN 1.066 nan 8.240 nan 0.000 0.549 428 T N -0.436 114.153 114.554 0.058 0.000 2.742 428 T HA 0.720 5.069 4.350 -0.001 0.000 0.282 428 T C 1.554 176.256 174.700 0.004 0.000 1.025 428 T CA -0.510 61.609 62.100 0.031 0.000 1.020 428 T CB 0.914 69.803 68.868 0.035 0.000 1.317 428 T HN 0.771 nan 8.240 nan 0.000 0.538 429 A N -0.283 122.528 122.820 -0.014 0.000 2.070 429 A HA 0.217 4.536 4.320 -0.001 0.000 0.220 429 A C 2.502 180.045 177.584 -0.069 0.000 1.159 429 A CA 2.110 54.120 52.037 -0.045 0.000 0.656 429 A CB -1.516 17.457 19.000 -0.045 0.000 0.800 429 A HN 1.112 nan 8.150 nan 0.000 0.453 430 Q N -1.481 118.296 119.800 -0.038 0.000 2.391 430 Q HA 0.659 4.998 4.340 -0.001 0.000 0.211 430 Q C 0.797 176.788 176.000 -0.016 0.000 0.908 430 Q CA 1.069 56.847 55.803 -0.041 0.000 0.920 430 Q CB -0.283 28.443 28.738 -0.021 0.000 1.056 430 Q HN 1.442 nan 8.270 nan 0.000 0.523 431 A N -0.527 122.303 122.820 0.016 0.000 2.408 431 A HA 0.720 5.039 4.320 -0.001 0.000 0.295 431 A C -0.681 176.937 177.584 0.057 0.000 1.040 431 A CA 0.202 52.268 52.037 0.049 0.000 0.707 431 A CB 1.112 20.160 19.000 0.079 0.000 1.235 431 A HN 0.692 nan 8.150 nan 0.000 0.418 432 E N 0.933 121.154 120.200 0.035 0.000 2.222 432 E HA 0.705 5.055 4.350 -0.001 0.000 0.267 432 E C 0.066 176.574 176.600 -0.154 0.000 0.884 432 E CA -0.468 55.912 56.400 -0.033 0.000 0.764 432 E CB 1.874 31.558 29.700 -0.026 0.000 1.169 432 E HN 1.896 nan 8.360 nan 0.000 0.413 433 G N 0.107 108.656 108.800 -0.419 0.000 2.412 433 G HA2 0.480 4.439 3.960 -0.001 0.000 0.318 433 G HA3 0.480 4.439 3.960 -0.001 0.000 0.318 433 G C 0.642 174.882 174.900 -1.100 0.000 1.146 433 G CA -0.186 44.193 45.100 -1.202 0.000 0.882 433 G HN 0.862 nan 8.290 nan 0.000 0.501 434 I N -0.265 119.602 120.570 -1.171 0.000 2.546 434 I HA -0.024 4.145 4.170 -0.001 0.000 0.255 434 I C 0.995 176.795 176.117 -0.529 0.000 1.163 434 I CA 0.855 61.782 61.300 -0.622 0.000 1.457 434 I CB 0.315 38.111 38.000 -0.340 0.000 1.092 434 I HN 0.357 nan 8.210 nan 0.000 0.434 435 C N 0.593 119.425 119.300 -0.780 0.000 3.226 435 C HA 0.357 4.816 4.460 -0.001 0.000 0.258 435 C C -0.542 174.564 174.990 0.194 0.000 1.688 435 C CA -0.799 58.153 59.018 -0.111 0.000 1.774 435 C CB -1.764 26.107 27.740 0.218 0.000 3.167 435 C HN 0.694 nan 8.230 nan 0.000 0.509 436 W N 0.000 121.315 121.300 0.025 0.000 2.388 436 W HA 0.000 4.659 4.660 -0.001 0.000 0.303 436 W CA 0.000 57.361 57.345 0.026 0.000 1.226 436 W CB 0.000 29.474 29.460 0.023 0.000 1.126 436 W HN 0.000 nan 8.180 nan 0.000 0.535