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 1sk9_1_A DATA FIRST_RESID 8 DATA SEQUENCE cDTVDLGYQc SPATSHLWGQ YSPFFSLEDE LSVSSKLPKD cRITLVQVLS DATA SEQUENCE RHGARYPTSS KSKKYKKLVT AIQANATDFK GKFAFLKTYN YTLGADDLTP DATA SEQUENCE FGEQQLVNSG IKFYQRYKAL ARSVVPFIRA SGSDRVIASG EKFIEGFQQA DATA SEQUENCE KLADPGATXN RAAPAISVII PESETFNNTL DHGVcTKFEA SQLGDEVAAN DATA SEQUENCE FTALFAPDIR ARAEKHLPGV TLTDEDVVSL MDMcSFDTVA RTSDASQLSP DATA SEQUENCE FcQLFTHNEW KKYNYLQSLG KYYGYGAGNP LGPAQGIGFT NELIARLTRS DATA SEQUENCE PVQDHTSTNS TLVSNPATFP LNATMYVDFS HDNSMVSIFF ALGLYNGTEP DATA SEQUENCE LSRTSVESAK ELDGYSASWV VPFGARAYFE TMQcKSEKEP LVRALINDRV DATA SEQUENCE VPLHGcDVDK LGRcKLNDFV KGLSWARSGG NWGEcF 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 8 c HA 0.000 nan 4.570 nan 0.000 0.325 8 c C 0.000 174.075 174.090 -0.025 0.000 1.270 8 c CA 0.000 56.265 56.329 -0.106 0.000 1.963 8 c CB 0.000 42.419 42.510 -0.152 0.000 2.134 9 D N 1.928 122.471 120.400 0.238 0.000 2.256 9 D HA 0.571 5.183 4.640 -0.046 0.000 0.240 9 D C -0.076 176.358 176.300 0.223 0.000 1.062 9 D CA 0.597 54.819 54.000 0.370 0.000 0.832 9 D CB 1.267 42.455 40.800 0.647 0.000 1.135 9 D HN 0.518 nan 8.370 nan 0.000 0.484 10 T N -0.356 114.308 114.554 0.184 0.000 2.930 10 T HA 0.330 4.652 4.350 -0.046 0.000 0.290 10 T C 1.281 176.081 174.700 0.168 0.000 1.052 10 T CA -0.791 61.393 62.100 0.139 0.000 1.017 10 T CB 1.220 70.141 68.868 0.089 0.000 1.137 10 T HN 0.052 nan 8.240 nan 0.000 0.511 11 V N 1.105 121.096 119.914 0.129 0.000 2.252 11 V HA -0.184 3.908 4.120 -0.046 0.000 0.249 11 V C 2.330 178.531 176.094 0.178 0.000 1.056 11 V CA 2.254 64.635 62.300 0.136 0.000 1.022 11 V CB -0.621 31.253 31.823 0.086 0.000 0.641 11 V HN 0.906 nan 8.190 nan 0.000 0.445 12 D N -0.494 119.989 120.400 0.138 0.000 2.137 12 D HA 0.003 4.615 4.640 -0.046 0.000 0.202 12 D C 1.959 178.362 176.300 0.172 0.000 0.970 12 D CA 1.152 55.235 54.000 0.138 0.000 0.837 12 D CB 0.046 40.892 40.800 0.075 0.000 0.981 12 D HN 0.358 nan 8.370 nan 0.000 0.475 13 L N -0.396 120.902 121.223 0.125 0.000 2.554 13 L HA 0.258 4.571 4.340 -0.046 0.000 0.225 13 L C 1.438 178.297 176.870 -0.020 0.000 1.104 13 L CA 0.134 55.003 54.840 0.048 0.000 0.866 13 L CB 0.024 42.091 42.059 0.014 0.000 1.047 13 L HN 0.061 nan 8.230 nan 0.000 0.468 14 G N 0.135 109.026 108.800 0.151 0.000 2.562 14 G HA2 -0.381 3.551 3.960 -0.046 0.000 0.250 14 G HA3 -0.381 3.551 3.960 -0.046 0.000 0.250 14 G C -0.686 174.332 174.900 0.197 0.000 1.269 14 G CA -0.084 45.097 45.100 0.135 0.000 0.919 14 G HN 0.093 nan 8.290 nan 0.000 0.574 15 Y N 2.137 122.500 120.300 0.105 0.000 2.350 15 Y HA 0.597 5.119 4.550 -0.047 0.000 0.340 15 Y C 1.186 177.185 175.900 0.166 0.000 1.006 15 Y CA 0.120 58.338 58.100 0.197 0.000 1.166 15 Y CB 1.190 39.838 38.460 0.313 0.000 1.168 15 Y HN 0.376 nan 8.280 nan 0.000 0.502 16 Q N 4.314 123.919 119.800 -0.324 0.000 2.112 16 Q HA 0.212 4.525 4.340 -0.046 0.000 0.222 16 Q C -0.483 175.254 176.000 -0.438 0.000 0.798 16 Q CA 0.026 55.681 55.803 -0.246 0.000 1.060 16 Q CB 0.306 28.964 28.738 -0.134 0.000 1.184 16 Q HN 0.540 nan 8.270 nan 0.000 0.475 17 c N 1.352 119.484 118.600 -0.780 0.000 2.466 17 c HA 0.287 4.829 4.570 -0.046 0.000 0.379 17 c C 1.336 175.165 174.090 -0.435 0.000 1.251 17 c CA 0.037 56.025 56.329 -0.568 0.000 2.263 17 c CB 0.578 42.748 42.510 -0.566 0.000 2.511 17 c HN 0.579 nan 8.230 nan 0.000 0.573 18 S N 2.569 118.088 115.700 -0.301 0.000 3.491 18 S HA -0.141 4.302 4.470 -0.046 0.000 0.371 18 S C -1.242 173.098 174.600 -0.433 0.000 0.980 18 S CA 0.860 58.893 58.200 -0.278 0.000 1.204 18 S CB -0.808 62.288 63.200 -0.173 0.000 0.915 18 S HN 0.843 nan 8.310 nan 0.000 0.482 19 P HA -0.026 nan 4.420 nan 0.000 0.223 19 P C 1.362 178.243 177.300 -0.700 0.000 1.151 19 P CA 1.235 63.737 63.100 -0.997 0.000 0.787 19 P CB -0.046 31.053 31.700 -1.002 0.000 0.788 20 A N -0.513 122.064 122.820 -0.405 0.000 2.131 20 A HA -0.095 4.198 4.320 -0.046 0.000 0.220 20 A C 1.987 179.490 177.584 -0.135 0.000 1.158 20 A CA 2.033 53.941 52.037 -0.215 0.000 0.665 20 A CB -1.195 17.655 19.000 -0.251 0.000 0.795 20 A HN 0.231 nan 8.150 nan 0.000 0.460 21 T N -1.712 112.613 114.554 -0.381 0.000 3.098 21 T HA 0.008 4.330 4.350 -0.046 0.000 0.246 21 T C 2.115 176.118 174.700 -1.162 0.000 0.983 21 T CA 0.787 62.533 62.100 -0.590 0.000 1.094 21 T CB -0.133 68.447 68.868 -0.480 0.000 1.035 21 T HN 0.652 nan 8.240 nan 0.000 0.456 22 S N 1.278 116.261 115.700 -1.194 0.000 2.515 22 S HA -0.051 4.392 4.470 -0.046 0.000 0.231 22 S C 1.193 175.175 174.600 -1.030 0.000 0.987 22 S CA 0.711 57.813 58.200 -1.829 0.000 0.936 22 S CB -0.758 62.000 63.200 -0.738 0.000 0.766 22 S HN 0.664 nan 8.310 nan 0.000 0.528 23 H N 0.234 118.786 119.070 -0.863 0.000 2.526 23 H HA 0.379 4.907 4.556 -0.046 0.000 0.274 23 H C 0.304 175.437 175.328 -0.324 0.000 0.999 23 H CA -0.050 55.543 56.048 -0.758 0.000 1.157 23 H CB 0.155 29.210 29.762 -1.179 0.000 1.407 23 H HN 0.332 nan 8.280 nan 0.000 0.568 24 L N 0.499 121.545 121.223 -0.296 0.000 3.218 24 L HA 0.113 4.425 4.340 -0.046 0.000 0.279 24 L C -0.211 176.834 176.870 0.292 0.000 1.287 24 L CA -0.201 54.660 54.840 0.034 0.000 1.024 24 L CB 0.366 42.473 42.059 0.080 0.000 1.409 24 L HN 0.434 nan 8.230 nan 0.000 0.580 25 W N 1.175 122.595 121.300 0.200 0.000 3.067 25 W HA 0.451 5.083 4.660 -0.047 0.000 0.417 25 W C 1.336 177.981 176.519 0.209 0.000 1.029 25 W CA -0.374 57.160 57.345 0.316 0.000 1.992 25 W CB -0.614 28.907 29.460 0.101 0.000 1.122 25 W HN 0.296 nan 8.180 nan 0.000 0.681 26 G N 2.469 111.434 108.800 0.275 0.000 2.634 26 G HA2 -0.419 3.514 3.960 -0.046 0.000 0.309 26 G HA3 -0.419 3.514 3.960 -0.046 0.000 0.309 26 G C 1.305 176.153 174.900 -0.087 0.000 1.265 26 G CA 1.261 46.371 45.100 0.016 0.000 0.998 26 G HN 0.289 nan 8.290 nan 0.000 0.551 27 Q N 0.258 119.868 119.800 -0.316 0.000 2.488 27 Q HA 0.018 4.331 4.340 -0.046 0.000 0.211 27 Q C 1.572 177.196 176.000 -0.626 0.000 0.967 27 Q CA 1.838 57.413 55.803 -0.381 0.000 0.926 27 Q CB 0.003 28.528 28.738 -0.355 0.000 0.992 27 Q HN 0.792 nan 8.270 nan 0.000 0.506 28 Y N 0.977 121.031 120.300 -0.409 0.000 2.493 28 Y HA 0.357 4.879 4.550 -0.047 0.000 0.275 28 Y C 0.496 176.212 175.900 -0.305 0.000 1.183 28 Y CA -1.206 56.340 58.100 -0.924 0.000 1.258 28 Y CB 0.242 38.384 38.460 -0.529 0.000 1.108 28 Y HN -0.072 nan 8.280 nan 0.000 0.521 29 S N 2.768 118.552 115.700 0.140 0.000 2.549 29 S HA 0.204 4.646 4.470 -0.046 0.000 0.279 29 S C -2.438 172.365 174.600 0.337 0.000 1.321 29 S CA -1.091 57.318 58.200 0.348 0.000 1.054 29 S CB 0.639 64.056 63.200 0.361 0.000 0.899 29 S HN -0.004 nan 8.310 nan 0.000 0.497 30 P HA 0.042 nan 4.420 nan 0.000 0.266 30 P C -0.072 177.480 177.300 0.419 0.000 1.195 30 P CA -0.413 62.973 63.100 0.476 0.000 0.768 30 P CB 0.152 32.033 31.700 0.301 0.000 0.838 31 F N 5.369 125.448 119.950 0.215 0.000 2.604 31 F HA 0.111 4.611 4.527 -0.046 0.000 0.390 31 F C -0.565 175.303 175.800 0.114 0.000 1.053 31 F CA 0.070 58.081 58.000 0.017 0.000 1.256 31 F CB -0.533 38.474 39.000 0.011 0.000 0.996 31 F HN 0.175 nan 8.300 nan 0.000 0.564 32 F N 3.464 122.801 119.950 -1.021 0.000 2.540 32 F HA 0.536 5.036 4.527 -0.046 0.000 0.317 32 F C -0.337 174.703 175.800 -1.267 0.000 1.104 32 F CA -1.326 56.007 58.000 -1.112 0.000 0.913 32 F CB 0.621 39.049 39.000 -0.953 0.000 1.170 32 F HN 0.465 nan 8.300 nan 0.000 0.450 33 S N 2.684 117.852 115.700 -0.887 0.000 2.549 33 S HA 0.352 4.794 4.470 -0.046 0.000 0.283 33 S C 0.183 174.592 174.600 -0.317 0.000 1.320 33 S CA -0.488 57.435 58.200 -0.461 0.000 1.058 33 S CB 0.411 63.536 63.200 -0.125 0.000 0.882 33 S HN 0.792 nan 8.310 nan 0.000 0.498 34 L N 3.476 124.514 121.223 -0.307 0.000 2.872 34 L HA 0.326 4.639 4.340 -0.046 0.000 0.245 34 L C 0.893 177.637 176.870 -0.209 0.000 1.211 34 L CA -0.117 54.493 54.840 -0.383 0.000 1.013 34 L CB 0.065 41.753 42.059 -0.618 0.000 1.326 34 L HN 0.652 nan 8.230 nan 0.000 0.525 35 E N 1.695 121.824 120.200 -0.119 0.000 2.558 35 E HA -0.140 4.182 4.350 -0.046 0.000 0.255 35 E C -0.035 176.526 176.600 -0.065 0.000 0.968 35 E CA 0.626 56.989 56.400 -0.062 0.000 0.939 35 E CB 0.384 30.070 29.700 -0.024 0.000 0.921 35 E HN 0.258 nan 8.360 nan 0.000 0.477 36 D N 2.126 122.498 120.400 -0.045 0.000 3.079 36 D HA -0.204 4.408 4.640 -0.046 0.000 0.214 36 D C -0.234 176.051 176.300 -0.025 0.000 1.145 36 D CA 1.034 55.018 54.000 -0.027 0.000 0.958 36 D CB -0.702 40.085 40.800 -0.021 0.000 1.117 36 D HN 0.407 nan 8.370 nan 0.000 0.416 37 E N 0.341 120.504 120.200 -0.061 0.000 2.044 37 E HA 0.377 4.699 4.350 -0.046 0.000 0.282 37 E C 0.460 177.099 176.600 0.065 0.000 1.031 37 E CA -0.628 55.745 56.400 -0.045 0.000 0.824 37 E CB 0.197 29.742 29.700 -0.258 0.000 1.076 37 E HN 0.110 nan 8.360 nan 0.000 0.395 38 L N 2.663 123.961 121.223 0.126 0.000 3.678 38 L HA -0.250 4.062 4.340 -0.046 0.000 0.425 38 L C -0.662 176.275 176.870 0.112 0.000 1.240 38 L CA 1.503 56.439 54.840 0.160 0.000 0.876 38 L CB -1.929 40.299 42.059 0.282 0.000 1.766 38 L HN 0.460 nan 8.230 nan 0.000 0.917 39 S N -2.313 113.423 115.700 0.061 0.000 2.552 39 S HA 0.741 5.184 4.470 -0.046 0.000 0.272 39 S C -0.027 174.582 174.600 0.015 0.000 1.150 39 S CA -0.341 57.880 58.200 0.035 0.000 0.849 39 S CB 1.442 64.653 63.200 0.018 0.000 1.113 39 S HN 0.985 nan 8.310 nan 0.000 0.458 40 V N 1.748 121.666 119.914 0.006 0.000 3.503 40 V HA 0.585 4.678 4.120 -0.046 0.000 0.300 40 V C 1.039 177.128 176.094 -0.007 0.000 1.099 40 V CA -0.067 62.233 62.300 -0.001 0.000 1.117 40 V CB 0.444 32.264 31.823 -0.005 0.000 1.122 40 V HN 1.007 nan 8.190 nan 0.000 0.476 41 S N 0.684 116.379 115.700 -0.010 0.000 2.568 41 S HA 0.099 4.541 4.470 -0.046 0.000 0.282 41 S C 1.304 175.897 174.600 -0.013 0.000 1.338 41 S CA 0.085 58.277 58.200 -0.013 0.000 1.045 41 S CB 0.583 63.773 63.200 -0.015 0.000 0.873 41 S HN 1.735 nan 8.310 nan 0.000 0.516 42 S N 3.098 118.791 115.700 -0.011 0.000 2.593 42 S HA 0.185 4.628 4.470 -0.046 0.000 0.217 42 S C 0.297 174.886 174.600 -0.017 0.000 0.966 42 S CA -0.239 57.960 58.200 -0.003 0.000 0.914 42 S CB -0.290 62.921 63.200 0.019 0.000 0.776 42 S HN 0.697 nan 8.310 nan 0.000 0.523 43 K N 1.072 121.454 120.400 -0.029 0.000 2.380 43 K HA 0.199 4.491 4.320 -0.046 0.000 0.267 43 K C -0.241 176.335 176.600 -0.041 0.000 0.990 43 K CA -0.575 55.683 56.287 -0.047 0.000 0.946 43 K CB 0.237 32.712 32.500 -0.041 0.000 0.937 43 K HN 0.201 nan 8.250 nan 0.000 0.491 44 L N 4.524 125.713 121.223 -0.057 0.000 2.615 44 L HA 0.066 4.378 4.340 -0.046 0.000 0.271 44 L C -2.260 174.593 176.870 -0.028 0.000 1.183 44 L CA -0.972 53.845 54.840 -0.039 0.000 0.933 44 L CB -0.278 41.748 42.059 -0.055 0.000 1.199 44 L HN 0.441 nan 8.230 nan 0.000 0.487 45 P HA 0.079 nan 4.420 nan 0.000 0.269 45 P C -0.920 176.370 177.300 -0.016 0.000 1.215 45 P CA -0.312 62.779 63.100 -0.015 0.000 0.780 45 P CB 0.356 32.050 31.700 -0.010 0.000 0.898 46 K N 2.401 122.791 120.400 -0.016 0.000 2.530 46 K HA -0.094 4.198 4.320 -0.046 0.000 0.280 46 K C 0.168 176.761 176.600 -0.012 0.000 1.004 46 K CA 0.776 57.054 56.287 -0.015 0.000 1.071 46 K CB -0.256 32.236 32.500 -0.013 0.000 0.876 46 K HN 0.541 nan 8.250 nan 0.000 0.487 47 D N -0.191 120.202 120.400 -0.012 0.000 3.041 47 D HA -0.166 4.447 4.640 -0.046 0.000 0.220 47 D C -0.624 175.672 176.300 -0.007 0.000 1.157 47 D CA 0.851 54.845 54.000 -0.010 0.000 0.876 47 D CB -1.703 39.092 40.800 -0.008 0.000 1.107 47 D HN 0.432 nan 8.370 nan 0.000 0.422 48 c N 0.577 119.173 118.600 -0.008 0.000 2.391 48 c HA 0.701 5.243 4.570 -0.046 0.000 0.339 48 c C 0.846 174.934 174.090 -0.003 0.000 1.205 48 c CA -0.843 55.485 56.329 -0.003 0.000 1.937 48 c CB 1.923 44.433 42.510 0.000 0.000 2.341 48 c HN 0.188 nan 8.230 nan 0.000 0.516 49 R N 2.144 122.646 120.500 0.003 0.000 2.513 49 R HA 0.522 4.834 4.340 -0.046 0.000 0.301 49 R C -0.782 175.529 176.300 0.019 0.000 0.968 49 R CA -0.573 55.530 56.100 0.005 0.000 0.872 49 R CB 0.641 30.941 30.300 0.000 0.000 1.177 49 R HN 0.652 nan 8.270 nan 0.000 0.444 50 I N 3.938 124.529 120.570 0.035 0.000 2.648 50 I HA -0.010 4.132 4.170 -0.046 0.000 0.284 50 I C 1.496 177.626 176.117 0.021 0.000 1.153 50 I CA 0.677 62.008 61.300 0.051 0.000 1.426 50 I CB 1.179 39.250 38.000 0.119 0.000 1.381 50 I HN 0.833 nan 8.210 nan 0.000 0.571 51 T N 3.438 118.002 114.554 0.017 0.000 3.003 51 T HA 0.403 4.725 4.350 -0.046 0.000 0.261 51 T C 0.099 174.807 174.700 0.012 0.000 1.003 51 T CA -0.232 61.875 62.100 0.012 0.000 0.917 51 T CB 0.361 69.240 68.868 0.018 0.000 1.084 51 T HN 0.482 nan 8.240 nan 0.000 0.522 52 L N 0.253 121.483 121.223 0.012 0.000 2.643 52 L HA 0.779 5.091 4.340 -0.046 0.000 0.256 52 L C -2.267 174.604 176.870 0.002 0.000 0.931 52 L CA -1.007 53.851 54.840 0.031 0.000 0.895 52 L CB 2.213 44.327 42.059 0.092 0.000 1.430 52 L HN -0.031 nan 8.230 nan 0.000 0.419 53 V N 3.374 123.284 119.914 -0.007 0.000 2.623 53 V HA 0.565 4.657 4.120 -0.046 0.000 0.304 53 V C -1.147 175.040 176.094 0.156 0.000 1.054 53 V CA -0.180 62.101 62.300 -0.032 0.000 0.882 53 V CB 2.110 33.669 31.823 -0.441 0.000 1.002 53 V HN 0.954 nan 8.190 nan 0.000 0.424 54 Q N 4.870 124.822 119.800 0.254 0.000 2.271 54 Q HA 0.716 5.028 4.340 -0.046 0.000 0.258 54 Q C -1.596 174.572 176.000 0.280 0.000 0.936 54 Q CA -0.310 55.688 55.803 0.324 0.000 0.909 54 Q CB 2.049 31.029 28.738 0.404 0.000 1.253 54 Q HN 0.646 nan 8.270 nan 0.000 0.440 55 V N 4.752 124.722 119.914 0.093 0.000 2.513 55 V HA 0.538 4.631 4.120 -0.046 0.000 0.299 55 V C -1.005 175.033 176.094 -0.093 0.000 1.035 55 V CA -0.920 61.363 62.300 -0.028 0.000 0.889 55 V CB 1.541 33.138 31.823 -0.376 0.000 0.988 55 V HN 0.781 nan 8.190 nan 0.000 0.440 56 L N 4.097 125.267 121.223 -0.088 0.000 2.372 56 L HA 0.744 5.056 4.340 -0.046 0.000 0.274 56 L C -0.318 176.391 176.870 -0.269 0.000 0.988 56 L CA 0.371 55.101 54.840 -0.183 0.000 0.833 56 L CB 1.729 43.761 42.059 -0.045 0.000 1.236 56 L HN 0.697 nan 8.230 nan 0.000 0.410 57 S N 4.882 120.312 115.700 -0.450 0.000 2.513 57 S HA 0.678 5.120 4.470 -0.046 0.000 0.299 57 S C -0.401 174.101 174.600 -0.164 0.000 1.087 57 S CA -0.757 57.249 58.200 -0.323 0.000 1.012 57 S CB 1.332 64.227 63.200 -0.509 0.000 1.044 57 S HN 0.794 nan 8.310 nan 0.000 0.485 58 R N 1.454 121.905 120.500 -0.082 0.000 2.577 58 R HA 0.346 4.658 4.340 -0.046 0.000 0.269 58 R C 0.090 176.405 176.300 0.025 0.000 1.084 58 R CA -0.391 55.657 56.100 -0.085 0.000 1.163 58 R CB 0.281 30.494 30.300 -0.145 0.000 1.100 58 R HN 0.917 nan 8.270 nan 0.000 0.547 59 H N -0.239 118.882 119.070 0.084 0.000 2.730 59 H HA 0.303 4.831 4.556 -0.046 0.000 0.376 59 H C 0.414 175.804 175.328 0.103 0.000 1.299 59 H CA -0.137 55.953 56.048 0.070 0.000 1.447 59 H CB 0.153 29.924 29.762 0.014 0.000 1.493 59 H HN 0.677 nan 8.280 nan 0.000 0.619 60 G N -0.885 108.055 108.800 0.233 0.000 2.563 60 G HA2 0.445 4.378 3.960 -0.046 0.000 0.283 60 G HA3 0.445 4.378 3.960 -0.046 0.000 0.283 60 G C -0.380 174.516 174.900 -0.008 0.000 1.309 60 G CA -0.632 44.524 45.100 0.094 0.000 1.022 60 G HN 0.993 nan 8.290 nan 0.000 0.501 61 A N -0.422 122.229 122.820 -0.281 0.000 2.565 61 A HA 0.500 4.792 4.320 -0.046 0.000 0.237 61 A C 0.846 178.051 177.584 -0.632 0.000 1.053 61 A CA 0.541 52.010 52.037 -0.946 0.000 0.755 61 A CB -0.081 18.719 19.000 -0.334 0.000 0.980 61 A HN 0.974 nan 8.150 nan 0.000 0.506 62 R N 1.041 121.093 120.500 -0.746 0.000 2.855 62 R HA 0.648 4.960 4.340 -0.046 0.000 0.266 62 R C -1.383 174.831 176.300 -0.144 0.000 1.034 62 R CA -0.940 54.969 56.100 -0.319 0.000 0.944 62 R CB 0.538 30.788 30.300 -0.083 0.000 1.219 62 R HN 0.471 nan 8.270 nan 0.000 0.474 63 Y N 0.273 120.621 120.300 0.082 0.000 2.335 63 Y HA 0.229 4.751 4.550 -0.047 0.000 0.348 63 Y C -1.804 174.052 175.900 -0.074 0.000 1.280 63 Y CA -1.740 56.388 58.100 0.046 0.000 1.504 63 Y CB -0.109 38.336 38.460 -0.024 0.000 1.366 63 Y HN 0.448 nan 8.280 nan 0.000 0.621 64 P HA 0.035 nan 4.420 nan 0.000 0.271 64 P C -0.392 176.808 177.300 -0.166 0.000 1.233 64 P CA -0.269 62.452 63.100 -0.633 0.000 0.789 64 P CB 0.230 31.464 31.700 -0.776 0.000 0.951 65 T N -1.966 112.532 114.554 -0.094 0.000 2.795 65 T HA 0.026 4.348 4.350 -0.046 0.000 0.314 65 T C 1.423 176.070 174.700 -0.087 0.000 1.069 65 T CA 0.238 62.321 62.100 -0.028 0.000 1.071 65 T CB -0.214 68.662 68.868 0.013 0.000 0.988 65 T HN 0.419 nan 8.240 nan 0.000 0.543 66 S N 0.688 116.357 115.700 -0.051 0.000 2.383 66 S HA -0.186 4.257 4.470 -0.046 0.000 0.229 66 S C 2.267 176.807 174.600 -0.099 0.000 1.030 66 S CA 1.240 59.401 58.200 -0.065 0.000 1.002 66 S CB -1.161 62.015 63.200 -0.040 0.000 0.829 66 S HN 0.793 nan 8.310 nan 0.000 0.467 67 S N 1.583 117.230 115.700 -0.089 0.000 2.359 67 S HA -0.106 4.337 4.470 -0.046 0.000 0.224 67 S C 1.946 176.428 174.600 -0.197 0.000 1.035 67 S CA 1.132 59.270 58.200 -0.103 0.000 1.018 67 S CB -0.322 62.842 63.200 -0.059 0.000 0.876 67 S HN 0.439 nan 8.310 nan 0.000 0.448 68 K N 0.703 120.931 120.400 -0.287 0.000 2.167 68 K HA 0.135 4.427 4.320 -0.046 0.000 0.203 68 K C 2.474 178.541 176.600 -0.888 0.000 1.052 68 K CA 0.677 56.607 56.287 -0.596 0.000 0.956 68 K CB -0.692 31.451 32.500 -0.594 0.000 0.735 68 K HN 0.349 nan 8.250 nan 0.000 0.451 69 S N 1.355 116.760 115.700 -0.491 0.000 2.368 69 S HA -0.124 4.318 4.470 -0.046 0.000 0.225 69 S C 1.790 176.261 174.600 -0.214 0.000 1.030 69 S CA 1.397 59.452 58.200 -0.242 0.000 0.999 69 S CB 0.085 63.251 63.200 -0.058 0.000 0.844 69 S HN 0.232 nan 8.310 nan 0.000 0.459 70 K N 1.004 121.283 120.400 -0.201 0.000 2.032 70 K HA -0.132 4.160 4.320 -0.046 0.000 0.209 70 K C 2.307 178.799 176.600 -0.179 0.000 1.048 70 K CA 1.516 57.702 56.287 -0.169 0.000 0.927 70 K CB -0.212 32.219 32.500 -0.115 0.000 0.712 70 K HN 0.291 nan 8.250 nan 0.000 0.441 71 K N 0.175 120.456 120.400 -0.199 0.000 2.044 71 K HA -0.216 4.076 4.320 -0.046 0.000 0.210 71 K C 2.039 178.633 176.600 -0.010 0.000 1.049 71 K CA 1.705 57.923 56.287 -0.114 0.000 0.927 71 K CB -0.151 32.262 32.500 -0.146 0.000 0.713 71 K HN 0.081 nan 8.250 nan 0.000 0.443 72 Y N 1.137 121.382 120.300 -0.092 0.000 2.128 72 Y HA -0.198 4.325 4.550 -0.046 0.000 0.284 72 Y C 2.409 178.142 175.900 -0.279 0.000 1.154 72 Y CA 1.340 59.386 58.100 -0.090 0.000 1.149 72 Y CB -0.834 37.663 38.460 0.063 0.000 0.976 72 Y HN 0.144 nan 8.280 nan 0.000 0.505 73 K N 0.963 121.072 120.400 -0.485 0.000 2.097 73 K HA -0.222 4.071 4.320 -0.046 0.000 0.205 73 K C 2.264 178.720 176.600 -0.239 0.000 1.050 73 K CA 1.601 57.424 56.287 -0.773 0.000 0.938 73 K CB -0.115 31.881 32.500 -0.841 0.000 0.718 73 K HN 0.269 nan 8.250 nan 0.000 0.442 74 K N 0.739 121.056 120.400 -0.139 0.000 2.032 74 K HA -0.188 4.104 4.320 -0.046 0.000 0.209 74 K C 2.165 178.772 176.600 0.013 0.000 1.048 74 K CA 1.445 57.705 56.287 -0.045 0.000 0.927 74 K CB -0.231 32.252 32.500 -0.030 0.000 0.712 74 K HN 0.158 nan 8.250 nan 0.000 0.441 75 L N 0.976 122.227 121.223 0.048 0.000 2.056 75 L HA -0.100 4.212 4.340 -0.046 0.000 0.207 75 L C 2.005 178.951 176.870 0.128 0.000 1.078 75 L CA 1.420 56.320 54.840 0.100 0.000 0.749 75 L CB -0.430 41.717 42.059 0.147 0.000 0.901 75 L HN 0.067 nan 8.230 nan 0.000 0.433 76 V N -0.357 119.646 119.914 0.148 0.000 2.343 76 V HA -0.288 3.804 4.120 -0.046 0.000 0.247 76 V C 2.493 178.690 176.094 0.172 0.000 1.051 76 V CA 2.199 64.633 62.300 0.224 0.000 1.036 76 V CB -1.090 30.942 31.823 0.347 0.000 0.654 76 V HN 0.574 nan 8.190 nan 0.000 0.451 77 T N 0.421 115.038 114.554 0.105 0.000 2.708 77 T HA -0.162 4.161 4.350 -0.046 0.000 0.266 77 T C 2.070 176.822 174.700 0.087 0.000 1.037 77 T CA 1.644 63.795 62.100 0.085 0.000 1.146 77 T CB -0.434 68.457 68.868 0.039 0.000 0.865 77 T HN 0.573 nan 8.240 nan 0.000 0.435 78 A N 1.066 123.931 122.820 0.075 0.000 1.902 78 A HA -0.016 4.276 4.320 -0.046 0.000 0.217 78 A C 2.284 179.919 177.584 0.086 0.000 1.181 78 A CA 1.165 53.243 52.037 0.067 0.000 0.623 78 A CB -0.809 18.222 19.000 0.051 0.000 0.818 78 A HN 0.520 nan 8.150 nan 0.000 0.443 79 I N -0.530 120.112 120.570 0.120 0.000 2.163 79 I HA -0.359 3.783 4.170 -0.046 0.000 0.243 79 I C 2.787 179.032 176.117 0.213 0.000 1.085 79 I CA 1.832 63.219 61.300 0.146 0.000 1.347 79 I CB -0.449 37.670 38.000 0.198 0.000 1.044 79 I HN 0.434 nan 8.210 nan 0.000 0.408 80 Q N 0.275 120.222 119.800 0.244 0.000 2.170 80 Q HA -0.155 4.157 4.340 -0.046 0.000 0.203 80 Q C 2.390 178.522 176.000 0.219 0.000 0.976 80 Q CA 1.546 57.528 55.803 0.299 0.000 0.858 80 Q CB -0.210 28.631 28.738 0.172 0.000 0.907 80 Q HN 0.602 nan 8.270 nan 0.000 0.433 81 A N 1.020 123.919 122.820 0.131 0.000 1.897 81 A HA -0.142 4.151 4.320 -0.046 0.000 0.215 81 A C 1.646 179.264 177.584 0.058 0.000 1.181 81 A CA 1.381 53.469 52.037 0.084 0.000 0.620 81 A CB -0.156 18.878 19.000 0.057 0.000 0.821 81 A HN 0.246 nan 8.150 nan 0.000 0.443 82 N N 0.216 118.940 118.700 0.040 0.000 2.336 82 N HA 0.175 4.887 4.740 -0.046 0.000 0.177 82 N C 0.794 176.260 175.510 -0.072 0.000 1.018 82 N CA 0.835 53.879 53.050 -0.011 0.000 0.878 82 N CB -0.541 37.937 38.487 -0.015 0.000 0.997 82 N HN 0.390 nan 8.380 nan 0.000 0.433 83 A N 0.561 123.297 122.820 -0.139 0.000 2.488 83 A HA 0.228 4.521 4.320 -0.046 0.000 0.249 83 A C 1.314 178.690 177.584 -0.347 0.000 1.083 83 A CA 0.324 52.124 52.037 -0.396 0.000 0.768 83 A CB 0.039 18.460 19.000 -0.965 0.000 1.017 83 A HN 0.403 nan 8.150 nan 0.000 0.496 84 T N -1.085 113.289 114.554 -0.301 0.000 3.037 84 T HA 0.230 4.552 4.350 -0.046 0.000 0.251 84 T C 0.256 174.843 174.700 -0.188 0.000 1.079 84 T CA 0.875 62.871 62.100 -0.173 0.000 1.067 84 T CB -0.006 68.793 68.868 -0.115 0.000 0.948 84 T HN 0.654 nan 8.240 nan 0.000 0.496 85 D N -0.545 119.641 120.400 -0.357 0.000 2.615 85 D HA 0.479 5.091 4.640 -0.046 0.000 0.267 85 D C -2.072 173.884 176.300 -0.572 0.000 1.236 85 D CA -1.140 52.698 54.000 -0.269 0.000 0.839 85 D CB 1.563 42.288 40.800 -0.125 0.000 1.380 85 D HN 0.117 nan 8.370 nan 0.000 0.433 86 F N 1.055 121.001 119.950 -0.006 0.000 2.676 86 F HA 0.299 4.808 4.527 -0.030 0.000 0.371 86 F C 0.256 176.103 175.800 0.078 0.000 1.141 86 F CA -0.943 57.070 58.000 0.022 0.000 1.133 86 F CB 1.248 40.248 39.000 -0.000 0.000 1.376 86 F HN 0.033 nan 8.300 nan 0.000 0.491 87 K N 1.684 122.208 120.400 0.206 0.000 2.098 87 K HA 0.817 5.109 4.320 -0.046 0.000 0.258 87 K C 1.023 177.855 176.600 0.386 0.000 0.973 87 K CA 0.246 56.651 56.287 0.196 0.000 0.898 87 K CB 1.412 33.921 32.500 0.015 0.000 1.057 87 K HN 0.612 nan 8.250 nan 0.000 0.447 88 G N 2.957 111.935 108.800 0.297 0.000 2.651 88 G HA2 -0.403 3.529 3.960 -0.046 0.000 0.315 88 G HA3 -0.403 3.529 3.960 -0.046 0.000 0.315 88 G C 0.483 175.522 174.900 0.232 0.000 1.258 88 G CA 0.643 45.919 45.100 0.293 0.000 1.002 88 G HN 0.742 nan 8.290 nan 0.000 0.551 89 K N 0.142 120.644 120.400 0.169 0.000 2.486 89 K HA 0.230 4.523 4.320 -0.046 0.000 0.194 89 K C 2.062 178.666 176.600 0.006 0.000 1.033 89 K CA 0.783 57.073 56.287 0.005 0.000 1.004 89 K CB -0.064 32.333 32.500 -0.171 0.000 0.798 89 K HN 0.355 nan 8.250 nan 0.000 0.495 90 F N 0.545 120.549 119.950 0.091 0.000 2.780 90 F HA 0.077 4.592 4.527 -0.021 0.000 0.299 90 F C 2.166 177.983 175.800 0.029 0.000 1.146 90 F CA 0.066 58.094 58.000 0.048 0.000 1.428 90 F CB -0.254 38.774 39.000 0.047 0.000 1.115 90 F HN -0.012 nan 8.300 nan 0.000 0.583 91 A N 1.064 124.040 122.820 0.259 0.000 1.927 91 A HA -0.289 4.004 4.320 -0.046 0.000 0.220 91 A C 2.079 179.659 177.584 -0.006 0.000 1.185 91 A CA 2.095 54.231 52.037 0.166 0.000 0.639 91 A CB -1.543 17.549 19.000 0.153 0.000 0.820 91 A HN 0.538 nan 8.150 nan 0.000 0.451 92 F N -0.285 119.630 119.950 -0.059 0.000 2.250 92 F HA -0.101 4.400 4.527 -0.044 0.000 0.301 92 F C 1.530 177.244 175.800 -0.143 0.000 1.077 92 F CA 1.322 59.261 58.000 -0.101 0.000 1.348 92 F CB -0.756 38.170 39.000 -0.124 0.000 1.040 92 F HN 0.119 nan 8.300 nan 0.000 0.509 93 L N 0.428 120.930 121.223 -1.202 0.000 2.275 93 L HA -0.138 4.174 4.340 -0.046 0.000 0.215 93 L C 2.525 178.909 176.870 -0.811 0.000 1.119 93 L CA 0.951 55.178 54.840 -1.022 0.000 0.790 93 L CB -0.587 41.087 42.059 -0.643 0.000 0.919 93 L HN 0.174 nan 8.230 nan 0.000 0.443 94 K N -0.230 119.471 120.400 -1.165 0.000 2.020 94 K HA -0.178 4.114 4.320 -0.046 0.000 0.212 94 K C 1.745 178.047 176.600 -0.496 0.000 1.050 94 K CA 2.083 57.615 56.287 -1.259 0.000 0.929 94 K CB -0.412 31.564 32.500 -0.873 0.000 0.714 94 K HN 0.424 nan 8.250 nan 0.000 0.443 95 T N -2.694 111.705 114.554 -0.260 0.000 3.105 95 T HA 0.032 4.354 4.350 -0.046 0.000 0.253 95 T C 0.255 174.959 174.700 0.007 0.000 1.047 95 T CA -0.539 61.506 62.100 -0.091 0.000 0.944 95 T CB -0.404 68.436 68.868 -0.046 0.000 1.016 95 T HN 0.105 nan 8.240 nan 0.000 0.544 96 Y N 3.309 123.564 120.300 -0.074 0.000 2.544 96 Y HA 0.292 4.815 4.550 -0.044 0.000 0.330 96 Y C -0.320 175.645 175.900 0.108 0.000 1.136 96 Y CA -0.742 57.402 58.100 0.073 0.000 1.417 96 Y CB 0.245 38.782 38.460 0.128 0.000 1.229 96 Y HN 0.054 nan 8.280 nan 0.000 0.532 97 N N 6.816 125.238 118.700 -0.463 0.000 2.462 97 N HA 0.004 4.717 4.740 -0.046 0.000 0.242 97 N C -1.458 173.799 175.510 -0.421 0.000 1.010 97 N CA -0.347 52.520 53.050 -0.304 0.000 0.939 97 N CB 0.510 38.887 38.487 -0.184 0.000 1.127 97 N HN 0.676 nan 8.380 nan 0.000 0.509 98 Y N 2.405 122.611 120.300 -0.156 0.000 2.587 98 Y HA 0.003 4.525 4.550 -0.047 0.000 0.344 98 Y C 1.608 177.500 175.900 -0.013 0.000 1.061 98 Y CA 0.427 58.552 58.100 0.042 0.000 1.370 98 Y CB 0.475 39.072 38.460 0.228 0.000 1.163 98 Y HN 0.504 nan 8.280 nan 0.000 0.527 99 T N 3.954 118.379 114.554 -0.215 0.000 3.040 99 T HA 0.277 4.599 4.350 -0.046 0.000 0.266 99 T C 0.195 174.757 174.700 -0.230 0.000 1.005 99 T CA -0.288 61.731 62.100 -0.135 0.000 0.906 99 T CB -0.423 68.378 68.868 -0.111 0.000 1.082 99 T HN 0.451 nan 8.240 nan 0.000 0.531 100 L N 2.230 123.156 121.223 -0.495 0.000 2.485 100 L HA 0.451 4.764 4.340 -0.046 0.000 0.275 100 L C 1.680 178.345 176.870 -0.340 0.000 1.207 100 L CA -0.277 54.356 54.840 -0.345 0.000 0.855 100 L CB 0.126 42.000 42.059 -0.308 0.000 1.114 100 L HN 0.366 nan 8.230 nan 0.000 0.485 101 G N 1.751 110.016 108.800 -0.891 0.000 2.514 101 G HA2 0.550 4.482 3.960 -0.046 0.000 0.245 101 G HA3 0.550 4.482 3.960 -0.046 0.000 0.245 101 G C -0.714 173.992 174.900 -0.323 0.000 1.488 101 G CA 0.184 44.824 45.100 -0.767 0.000 1.063 101 G HN 0.818 nan 8.290 nan 0.000 0.557 102 A N -2.136 120.577 122.820 -0.179 0.000 2.455 102 A HA 0.607 4.899 4.320 -0.046 0.000 0.300 102 A C 0.326 177.960 177.584 0.084 0.000 1.040 102 A CA 0.377 52.408 52.037 -0.011 0.000 0.697 102 A CB 1.084 20.061 19.000 -0.039 0.000 1.265 102 A HN 0.720 nan 8.150 nan 0.000 0.407 103 D N -0.078 120.387 120.400 0.108 0.000 2.738 103 D HA -0.179 4.433 4.640 -0.046 0.000 0.165 103 D C -0.124 176.230 176.300 0.089 0.000 1.678 103 D CA 2.422 56.475 54.000 0.087 0.000 1.656 103 D CB -0.770 40.055 40.800 0.043 0.000 1.299 103 D HN 0.760 nan 8.370 nan 0.000 0.419 104 D N 0.941 121.450 120.400 0.182 0.000 2.368 104 D HA 0.232 4.844 4.640 -0.046 0.000 0.240 104 D C 1.087 177.405 176.300 0.031 0.000 1.169 104 D CA -0.161 53.924 54.000 0.141 0.000 0.906 104 D CB 0.523 41.472 40.800 0.247 0.000 1.187 104 D HN 0.203 nan 8.370 nan 0.000 0.435 105 L N 0.880 122.071 121.223 -0.053 0.000 2.506 105 L HA 0.040 4.352 4.340 -0.046 0.000 0.281 105 L C 1.458 178.185 176.870 -0.238 0.000 1.228 105 L CA 0.099 54.851 54.840 -0.147 0.000 0.850 105 L CB -0.047 41.953 42.059 -0.097 0.000 1.110 105 L HN 0.471 nan 8.230 nan 0.000 0.496 106 T N -1.129 113.200 114.554 -0.375 0.000 2.847 106 T HA 0.276 4.598 4.350 -0.046 0.000 0.279 106 T C -1.936 172.708 174.700 -0.093 0.000 0.984 106 T CA -1.808 60.092 62.100 -0.333 0.000 0.988 106 T CB 1.502 70.148 68.868 -0.370 0.000 1.040 106 T HN 0.332 nan 8.240 nan 0.000 0.528 107 P HA -0.013 nan 4.420 nan 0.000 0.217 107 P C 1.222 178.559 177.300 0.061 0.000 1.150 107 P CA 0.518 63.640 63.100 0.037 0.000 0.832 107 P CB -0.136 31.606 31.700 0.071 0.000 0.787 108 F N 0.868 120.796 119.950 -0.036 0.000 2.126 108 F HA -0.113 4.387 4.527 -0.045 0.000 0.299 108 F C 2.173 177.960 175.800 -0.021 0.000 1.096 108 F CA 2.116 60.109 58.000 -0.012 0.000 1.255 108 F CB -1.154 37.836 39.000 -0.017 0.000 0.997 108 F HN -0.138 nan 8.300 nan 0.000 0.479 109 G N -0.390 108.284 108.800 -0.211 0.000 2.422 109 G HA2 -0.232 3.700 3.960 -0.046 0.000 0.218 109 G HA3 -0.232 3.700 3.960 -0.046 0.000 0.218 109 G C 1.529 176.307 174.900 -0.202 0.000 1.146 109 G CA 0.837 45.769 45.100 -0.280 0.000 0.769 109 G HN 0.476 nan 8.290 nan 0.000 0.547 110 E N -0.299 119.823 120.200 -0.131 0.000 2.051 110 E HA -0.193 4.129 4.350 -0.046 0.000 0.192 110 E C 2.476 179.019 176.600 -0.095 0.000 0.991 110 E CA 1.286 57.636 56.400 -0.084 0.000 0.799 110 E CB -0.100 29.572 29.700 -0.047 0.000 0.748 110 E HN 0.421 nan 8.360 nan 0.000 0.449 111 Q N 1.031 120.755 119.800 -0.126 0.000 2.224 111 Q HA -0.152 4.160 4.340 -0.046 0.000 0.203 111 Q C 1.830 177.743 176.000 -0.146 0.000 0.970 111 Q CA 1.401 57.143 55.803 -0.102 0.000 0.865 111 Q CB 0.068 28.772 28.738 -0.055 0.000 0.922 111 Q HN 0.275 nan 8.270 nan 0.000 0.445 112 Q N -0.789 118.836 119.800 -0.292 0.000 2.170 112 Q HA -0.115 4.198 4.340 -0.046 0.000 0.203 112 Q C 1.643 177.616 176.000 -0.045 0.000 0.976 112 Q CA 1.008 56.691 55.803 -0.199 0.000 0.858 112 Q CB 0.013 28.599 28.738 -0.252 0.000 0.907 112 Q HN 0.361 nan 8.270 nan 0.000 0.433 113 L N -0.200 121.009 121.223 -0.023 0.000 2.179 113 L HA -0.075 4.237 4.340 -0.046 0.000 0.208 113 L C 2.259 179.171 176.870 0.070 0.000 1.096 113 L CA 0.859 55.754 54.840 0.092 0.000 0.779 113 L CB -0.574 41.547 42.059 0.103 0.000 0.922 113 L HN 0.137 nan 8.230 nan 0.000 0.443 114 V N 0.475 120.392 119.914 0.005 0.000 2.407 114 V HA -0.265 3.827 4.120 -0.046 0.000 0.248 114 V C 2.263 178.337 176.094 -0.034 0.000 1.055 114 V CA 1.491 63.780 62.300 -0.019 0.000 1.049 114 V CB -0.614 31.198 31.823 -0.018 0.000 0.662 114 V HN 0.470 nan 8.190 nan 0.000 0.455 115 N N -0.184 118.512 118.700 -0.007 0.000 2.166 115 N HA -0.139 4.573 4.740 -0.046 0.000 0.186 115 N C 2.132 177.655 175.510 0.021 0.000 1.019 115 N CA 1.694 54.756 53.050 0.020 0.000 0.856 115 N CB -0.496 38.025 38.487 0.057 0.000 0.993 115 N HN 0.419 nan 8.380 nan 0.000 0.426 116 S N -0.236 115.478 115.700 0.023 0.000 2.368 116 S HA -0.048 4.394 4.470 -0.046 0.000 0.225 116 S C 1.954 176.480 174.600 -0.123 0.000 1.030 116 S CA 1.505 59.748 58.200 0.071 0.000 0.999 116 S CB -0.578 62.763 63.200 0.235 0.000 0.844 116 S HN 0.476 nan 8.310 nan 0.000 0.459 117 G N 1.307 109.780 108.800 -0.546 0.000 2.402 117 G HA2 -0.078 3.854 3.960 -0.046 0.000 0.216 117 G HA3 -0.078 3.854 3.960 -0.046 0.000 0.216 117 G C 1.391 176.196 174.900 -0.159 0.000 1.162 117 G CA 0.795 45.278 45.100 -1.029 0.000 0.777 117 G HN 0.561 nan 8.290 nan 0.000 0.539 118 I N 0.581 121.109 120.570 -0.070 0.000 2.163 118 I HA -0.189 3.953 4.170 -0.046 0.000 0.243 118 I C 2.666 178.842 176.117 0.098 0.000 1.085 118 I CA 1.715 63.027 61.300 0.020 0.000 1.347 118 I CB -0.164 37.836 38.000 0.000 0.000 1.044 118 I HN 0.157 nan 8.210 nan 0.000 0.408 119 K N 0.951 121.414 120.400 0.105 0.000 2.057 119 K HA -0.243 4.049 4.320 -0.046 0.000 0.207 119 K C 2.143 178.851 176.600 0.180 0.000 1.049 119 K CA 1.579 57.947 56.287 0.136 0.000 0.931 119 K CB -0.380 32.224 32.500 0.172 0.000 0.714 119 K HN 0.171 nan 8.250 nan 0.000 0.440 120 F N 0.340 120.373 119.950 0.139 0.000 2.102 120 F HA -0.215 4.284 4.527 -0.046 0.000 0.298 120 F C 2.032 177.988 175.800 0.260 0.000 1.105 120 F CA 1.717 59.860 58.000 0.238 0.000 1.239 120 F CB -0.766 38.489 39.000 0.425 0.000 0.991 120 F HN 0.162 nan 8.300 nan 0.000 0.474 121 Y N 1.120 121.468 120.300 0.079 0.000 2.181 121 Y HA -0.267 4.255 4.550 -0.046 0.000 0.288 121 Y C 2.523 178.298 175.900 -0.208 0.000 1.146 121 Y CA 2.259 60.252 58.100 -0.178 0.000 1.164 121 Y CB -0.501 37.755 38.460 -0.341 0.000 0.982 121 Y HN 0.235 nan 8.280 nan 0.000 0.515 122 Q N -0.356 119.418 119.800 -0.043 0.000 2.079 122 Q HA -0.216 4.096 4.340 -0.046 0.000 0.200 122 Q C 2.360 178.188 176.000 -0.287 0.000 0.974 122 Q CA 1.581 57.313 55.803 -0.119 0.000 0.840 122 Q CB -0.281 28.445 28.738 -0.020 0.000 0.898 122 Q HN 0.435 nan 8.270 nan 0.000 0.430 123 R N -0.068 120.218 120.500 -0.356 0.000 2.115 123 R HA -0.128 4.184 4.340 -0.046 0.000 0.230 123 R C 0.297 176.074 176.300 -0.872 0.000 1.111 123 R CA 1.109 56.843 56.100 -0.610 0.000 0.976 123 R CB 0.235 30.080 30.300 -0.758 0.000 0.870 123 R HN 0.242 nan 8.270 nan 0.000 0.445 124 Y N -0.144 119.864 120.300 -0.487 0.000 2.736 124 Y HA 0.250 4.773 4.550 -0.046 0.000 0.293 124 Y C 1.116 176.686 175.900 -0.550 0.000 1.062 124 Y CA -0.611 57.188 58.100 -0.502 0.000 1.247 124 Y CB 0.488 38.565 38.460 -0.638 0.000 1.200 124 Y HN -0.041 nan 8.280 nan 0.000 0.552 125 K N 1.085 121.198 120.400 -0.479 0.000 2.063 125 K HA -0.199 4.093 4.320 -0.046 0.000 0.208 125 K C 2.229 178.605 176.600 -0.374 0.000 1.048 125 K CA 1.435 57.328 56.287 -0.656 0.000 0.928 125 K CB -0.049 32.179 32.500 -0.452 0.000 0.713 125 K HN 0.409 nan 8.250 nan 0.000 0.442 126 A N 1.269 123.957 122.820 -0.219 0.000 1.917 126 A HA -0.188 4.104 4.320 -0.046 0.000 0.219 126 A C 2.123 179.646 177.584 -0.103 0.000 1.182 126 A CA 1.535 53.495 52.037 -0.128 0.000 0.633 126 A CB -0.575 18.375 19.000 -0.083 0.000 0.819 126 A HN 0.386 nan 8.150 nan 0.000 0.448 127 L N -1.446 119.715 121.223 -0.103 0.000 2.102 127 L HA -0.035 4.277 4.340 -0.046 0.000 0.202 127 L C 2.994 179.828 176.870 -0.059 0.000 1.076 127 L CA 0.885 55.684 54.840 -0.068 0.000 0.761 127 L CB -0.398 41.625 42.059 -0.061 0.000 0.921 127 L HN 0.422 nan 8.230 nan 0.000 0.444 128 A N -0.202 122.534 122.820 -0.139 0.000 2.070 128 A HA -0.198 4.095 4.320 -0.046 0.000 0.220 128 A C 2.199 179.821 177.584 0.064 0.000 1.159 128 A CA 1.114 53.136 52.037 -0.026 0.000 0.656 128 A CB -0.490 18.316 19.000 -0.323 0.000 0.800 128 A HN 0.337 nan 8.150 nan 0.000 0.453 129 R N 0.078 120.552 120.500 -0.042 0.000 2.159 129 R HA -0.111 4.201 4.340 -0.046 0.000 0.237 129 R C 1.923 178.276 176.300 0.088 0.000 1.131 129 R CA 1.655 57.802 56.100 0.078 0.000 0.982 129 R CB -0.159 30.153 30.300 0.020 0.000 0.868 129 R HN 0.697 nan 8.270 nan 0.000 0.453 130 S N -1.573 114.166 115.700 0.064 0.000 2.559 130 S HA 0.190 4.633 4.470 -0.046 0.000 0.226 130 S C 0.291 174.940 174.600 0.082 0.000 1.000 130 S CA -0.652 57.585 58.200 0.063 0.000 0.948 130 S CB 0.840 64.059 63.200 0.032 0.000 0.870 130 S HN -0.118 nan 8.310 nan 0.000 0.497 131 V N 2.329 122.314 119.914 0.118 0.000 2.459 131 V HA 0.481 4.574 4.120 -0.046 0.000 0.295 131 V C -0.444 175.775 176.094 0.209 0.000 1.029 131 V CA -0.741 61.631 62.300 0.120 0.000 0.874 131 V CB 1.773 33.647 31.823 0.086 0.000 0.985 131 V HN 0.267 nan 8.190 nan 0.000 0.438 132 V N 7.613 127.615 119.914 0.147 0.000 2.334 132 V HA 0.300 4.393 4.120 -0.046 0.000 0.267 132 V C -2.112 174.018 176.094 0.061 0.000 1.040 132 V CA -1.637 60.756 62.300 0.155 0.000 0.866 132 V CB 1.088 32.984 31.823 0.122 0.000 1.019 132 V HN 0.766 nan 8.190 nan 0.000 0.468 133 P HA 0.118 nan 4.420 nan 0.000 0.269 133 P C -0.680 176.596 177.300 -0.040 0.000 1.215 133 P CA -0.239 62.821 63.100 -0.066 0.000 0.780 133 P CB 0.402 32.026 31.700 -0.126 0.000 0.898 134 F N 3.418 123.239 119.950 -0.215 0.000 2.424 134 F HA 0.435 4.934 4.527 -0.046 0.000 0.356 134 F C -0.335 175.440 175.800 -0.042 0.000 1.110 134 F CA -0.193 57.733 58.000 -0.123 0.000 1.161 134 F CB 0.046 38.957 39.000 -0.148 0.000 1.115 134 F HN 0.102 nan 8.300 nan 0.000 0.507 135 I N 7.023 127.201 120.570 -0.653 0.000 2.509 135 I HA 0.499 4.641 4.170 -0.046 0.000 0.293 135 I C -0.593 175.291 176.117 -0.388 0.000 1.020 135 I CA -0.900 60.198 61.300 -0.336 0.000 1.088 135 I CB 2.043 39.952 38.000 -0.152 0.000 1.267 135 I HN 0.539 nan 8.210 nan 0.000 0.430 136 R N 3.996 124.417 120.500 -0.131 0.000 2.807 136 R HA 0.906 5.218 4.340 -0.046 0.000 0.276 136 R C -1.182 175.179 176.300 0.102 0.000 0.979 136 R CA -0.967 55.118 56.100 -0.024 0.000 0.928 136 R CB 2.503 32.851 30.300 0.081 0.000 1.191 136 R HN 0.695 nan 8.270 nan 0.000 0.471 137 A N 0.831 123.701 122.820 0.083 0.000 2.475 137 A HA 0.507 4.799 4.320 -0.046 0.000 0.301 137 A C -0.675 176.945 177.584 0.061 0.000 1.059 137 A CA -0.607 51.500 52.037 0.117 0.000 0.710 137 A CB 2.006 21.035 19.000 0.049 0.000 1.288 137 A HN 0.532 nan 8.150 nan 0.000 0.408 138 S N 0.276 116.014 115.700 0.062 0.000 2.572 138 S HA 0.405 4.847 4.470 -0.046 0.000 0.279 138 S C 1.066 175.688 174.600 0.037 0.000 1.341 138 S CA 0.377 58.614 58.200 0.061 0.000 1.043 138 S CB 0.413 63.683 63.200 0.117 0.000 0.887 138 S HN 1.528 nan 8.310 nan 0.000 0.516 139 G N 2.657 111.468 108.800 0.019 0.000 3.197 139 G HA2 0.339 4.272 3.960 -0.046 0.000 0.257 139 G HA3 0.339 4.272 3.960 -0.046 0.000 0.257 139 G C -0.102 174.815 174.900 0.029 0.000 0.835 139 G CA -0.189 44.905 45.100 -0.010 0.000 2.001 139 G HN 0.589 nan 8.290 nan 0.000 0.625 140 S N 0.024 115.755 115.700 0.051 0.000 2.521 140 S HA 0.339 4.782 4.470 -0.046 0.000 0.295 140 S C 0.593 175.200 174.600 0.010 0.000 1.098 140 S CA -0.722 57.524 58.200 0.076 0.000 0.999 140 S CB 1.580 64.906 63.200 0.210 0.000 1.034 140 S HN 0.186 nan 8.310 nan 0.000 0.483 141 D N 3.263 123.662 120.400 -0.001 0.000 2.144 141 D HA -0.117 4.495 4.640 -0.046 0.000 0.199 141 D C 2.106 178.376 176.300 -0.049 0.000 0.984 141 D CA 1.346 55.331 54.000 -0.025 0.000 0.834 141 D CB -0.099 40.692 40.800 -0.015 0.000 0.955 141 D HN 0.797 nan 8.370 nan 0.000 0.465 142 R N 0.567 121.029 120.500 -0.065 0.000 2.115 142 R HA -0.037 4.275 4.340 -0.046 0.000 0.230 142 R C 1.983 178.223 176.300 -0.100 0.000 1.111 142 R CA 0.914 56.945 56.100 -0.115 0.000 0.976 142 R CB -0.688 29.470 30.300 -0.237 0.000 0.870 142 R HN 0.044 nan 8.270 nan 0.000 0.445 143 V N 1.672 121.531 119.914 -0.091 0.000 2.379 143 V HA -0.168 3.924 4.120 -0.046 0.000 0.245 143 V C 2.416 178.431 176.094 -0.131 0.000 1.044 143 V CA 1.559 63.815 62.300 -0.073 0.000 1.036 143 V CB -0.367 31.379 31.823 -0.129 0.000 0.664 143 V HN 0.254 nan 8.190 nan 0.000 0.453 144 I N 0.621 121.121 120.570 -0.116 0.000 2.179 144 I HA -0.227 3.916 4.170 -0.046 0.000 0.242 144 I C 2.660 178.658 176.117 -0.198 0.000 1.088 144 I CA 1.559 62.768 61.300 -0.152 0.000 1.357 144 I CB -0.551 37.395 38.000 -0.091 0.000 1.051 144 I HN 0.274 nan 8.210 nan 0.000 0.409 145 A N -0.136 122.598 122.820 -0.143 0.000 1.933 145 A HA -0.184 4.109 4.320 -0.046 0.000 0.218 145 A C 2.469 179.949 177.584 -0.174 0.000 1.175 145 A CA 2.054 54.013 52.037 -0.130 0.000 0.628 145 A CB -0.676 18.276 19.000 -0.080 0.000 0.814 145 A HN 0.379 nan 8.150 nan 0.000 0.444 146 S N -0.314 115.267 115.700 -0.199 0.000 2.368 146 S HA -0.082 4.360 4.470 -0.046 0.000 0.225 146 S C 2.086 176.341 174.600 -0.575 0.000 1.030 146 S CA 1.152 59.209 58.200 -0.238 0.000 0.999 146 S CB -0.685 62.450 63.200 -0.108 0.000 0.844 146 S HN 0.778 nan 8.310 nan 0.000 0.459 147 G N 1.404 109.569 108.800 -1.058 0.000 2.446 147 G HA2 -0.228 3.705 3.960 -0.046 0.000 0.217 147 G HA3 -0.228 3.705 3.960 -0.046 0.000 0.217 147 G C 1.234 175.818 174.900 -0.527 0.000 1.168 147 G CA 0.857 45.024 45.100 -1.556 0.000 0.771 147 G HN 0.549 nan 8.290 nan 0.000 0.551 148 E N 0.123 120.136 120.200 -0.313 0.000 2.110 148 E HA -0.089 4.233 4.350 -0.046 0.000 0.193 148 E C 2.504 179.069 176.600 -0.060 0.000 0.988 148 E CA 0.778 57.100 56.400 -0.130 0.000 0.804 148 E CB 0.011 29.650 29.700 -0.101 0.000 0.745 148 E HN 0.187 nan 8.360 nan 0.000 0.458 149 K N 0.237 120.595 120.400 -0.070 0.000 2.167 149 K HA -0.064 4.228 4.320 -0.046 0.000 0.203 149 K C 1.880 178.519 176.600 0.066 0.000 1.052 149 K CA 0.500 56.782 56.287 -0.009 0.000 0.956 149 K CB -0.302 32.184 32.500 -0.023 0.000 0.735 149 K HN 0.125 nan 8.250 nan 0.000 0.451 150 F N 1.974 121.882 119.950 -0.070 0.000 2.134 150 F HA -0.123 4.376 4.527 -0.046 0.000 0.299 150 F C 1.963 177.833 175.800 0.116 0.000 1.097 150 F CA 1.114 59.151 58.000 0.062 0.000 1.264 150 F CB -0.159 38.939 39.000 0.163 0.000 1.001 150 F HN -0.140 nan 8.300 nan 0.000 0.479 151 I N 0.283 121.049 120.570 0.327 0.000 2.286 151 I HA -0.290 3.852 4.170 -0.046 0.000 0.248 151 I C 2.486 178.705 176.117 0.170 0.000 1.115 151 I CA 1.807 63.261 61.300 0.257 0.000 1.392 151 I CB -0.643 37.447 38.000 0.149 0.000 1.065 151 I HN 0.280 nan 8.210 nan 0.000 0.418 152 E N 1.256 121.509 120.200 0.088 0.000 2.051 152 E HA -0.205 4.117 4.350 -0.046 0.000 0.192 152 E C 2.280 178.892 176.600 0.020 0.000 0.991 152 E CA 1.518 57.943 56.400 0.042 0.000 0.799 152 E CB -0.255 29.454 29.700 0.014 0.000 0.748 152 E HN 0.483 nan 8.360 nan 0.000 0.449 153 G N 0.416 109.215 108.800 -0.002 0.000 2.421 153 G HA2 -0.301 3.632 3.960 -0.046 0.000 0.216 153 G HA3 -0.301 3.632 3.960 -0.046 0.000 0.216 153 G C 1.382 176.259 174.900 -0.039 0.000 1.171 153 G CA 0.672 45.744 45.100 -0.045 0.000 0.775 153 G HN 0.406 nan 8.290 nan 0.000 0.543 154 F N 1.247 121.093 119.950 -0.174 0.000 2.091 154 F HA -0.155 4.344 4.527 -0.046 0.000 0.299 154 F C 2.899 178.622 175.800 -0.129 0.000 1.103 154 F CA 2.094 60.046 58.000 -0.080 0.000 1.228 154 F CB 0.039 39.067 39.000 0.046 0.000 0.984 154 F HN 0.082 nan 8.300 nan 0.000 0.477 155 Q N 0.294 120.107 119.800 0.022 0.000 2.119 155 Q HA -0.243 4.070 4.340 -0.046 0.000 0.201 155 Q C 2.279 178.150 176.000 -0.214 0.000 0.972 155 Q CA 1.631 57.365 55.803 -0.115 0.000 0.847 155 Q CB -0.820 27.932 28.738 0.023 0.000 0.903 155 Q HN 0.649 nan 8.270 nan 0.000 0.433 156 Q N 0.076 119.786 119.800 -0.151 0.000 2.096 156 Q HA -0.214 4.098 4.340 -0.046 0.000 0.208 156 Q C 1.800 177.647 176.000 -0.256 0.000 0.993 156 Q CA 1.958 57.666 55.803 -0.159 0.000 0.862 156 Q CB -0.028 28.651 28.738 -0.097 0.000 0.915 156 Q HN 0.338 nan 8.270 nan 0.000 0.416 157 A N 0.778 123.376 122.820 -0.371 0.000 1.874 157 A HA -0.148 4.144 4.320 -0.046 0.000 0.214 157 A C 2.035 179.090 177.584 -0.881 0.000 1.189 157 A CA 1.394 53.128 52.037 -0.504 0.000 0.615 157 A CB -0.512 18.240 19.000 -0.414 0.000 0.830 157 A HN 0.390 nan 8.150 nan 0.000 0.443 158 K N -0.706 118.903 120.400 -1.318 0.000 2.032 158 K HA -0.146 4.146 4.320 -0.046 0.000 0.209 158 K C 1.611 177.895 176.600 -0.526 0.000 1.048 158 K CA 1.487 57.021 56.287 -1.255 0.000 0.927 158 K CB -0.246 31.668 32.500 -0.977 0.000 0.712 158 K HN 0.288 nan 8.250 nan 0.000 0.441 159 L N 0.612 121.616 121.223 -0.365 0.000 2.275 159 L HA -0.031 4.281 4.340 -0.046 0.000 0.215 159 L C 2.121 178.889 176.870 -0.170 0.000 1.119 159 L CA 1.475 56.194 54.840 -0.201 0.000 0.790 159 L CB -1.027 40.945 42.059 -0.145 0.000 0.919 159 L HN 0.224 nan 8.230 nan 0.000 0.443 160 A N -1.562 121.137 122.820 -0.203 0.000 2.238 160 A HA -0.038 4.254 4.320 -0.046 0.000 0.208 160 A C 0.634 178.150 177.584 -0.113 0.000 1.177 160 A CA 0.195 52.148 52.037 -0.140 0.000 0.804 160 A CB -0.410 18.510 19.000 -0.133 0.000 0.823 160 A HN 0.292 nan 8.150 nan 0.000 0.482 161 D N -0.526 119.792 120.400 -0.136 0.000 2.427 161 D HA 0.386 4.999 4.640 -0.046 0.000 0.226 161 D C -2.166 174.114 176.300 -0.034 0.000 1.076 161 D CA -2.199 51.769 54.000 -0.053 0.000 0.849 161 D CB 1.422 42.227 40.800 0.008 0.000 1.052 161 D HN -0.058 nan 8.370 nan 0.000 0.515 162 P HA 0.052 nan 4.420 nan 0.000 0.228 162 P C 1.163 178.459 177.300 -0.007 0.000 1.151 162 P CA 0.547 63.635 63.100 -0.019 0.000 0.770 162 P CB 0.393 32.083 31.700 -0.018 0.000 0.786 163 G N -0.656 108.147 108.800 0.005 0.000 2.813 163 G HA2 0.167 4.099 3.960 -0.046 0.000 0.209 163 G HA3 0.167 4.099 3.960 -0.046 0.000 0.209 163 G C 0.560 175.476 174.900 0.026 0.000 1.150 163 G CA 0.166 45.273 45.100 0.012 0.000 0.785 163 G HN 0.386 nan 8.290 nan 0.000 0.535 164 A N 0.880 123.722 122.820 0.036 0.000 2.440 164 A HA 0.583 4.875 4.320 -0.046 0.000 0.251 164 A C 0.860 178.461 177.584 0.027 0.000 1.089 164 A CA 0.377 52.445 52.037 0.051 0.000 0.779 164 A CB 0.199 19.226 19.000 0.046 0.000 1.022 164 A HN 0.410 nan 8.150 nan 0.000 0.492 168 R N 0.675 121.207 120.500 0.054 0.000 2.432 168 R HA 0.417 4.730 4.340 -0.046 0.000 0.260 168 R C 0.641 176.975 176.300 0.057 0.000 0.935 168 R CA -0.193 55.932 56.100 0.041 0.000 1.080 168 R CB 0.706 31.009 30.300 0.006 0.000 1.155 168 R HN 0.451 nan 8.270 nan 0.000 0.531 169 A N 1.716 124.578 122.820 0.070 0.000 2.540 169 A HA 0.411 4.704 4.320 -0.046 0.000 0.239 169 A C 0.481 178.125 177.584 0.100 0.000 1.061 169 A CA -0.080 51.999 52.037 0.070 0.000 0.758 169 A CB 0.131 19.171 19.000 0.066 0.000 0.991 169 A HN 0.362 nan 8.150 nan 0.000 0.502 170 A N 4.469 127.341 122.820 0.086 0.000 2.425 170 A HA 0.581 4.873 4.320 -0.046 0.000 0.249 170 A C -1.738 175.910 177.584 0.106 0.000 1.084 170 A CA -1.125 50.982 52.037 0.118 0.000 0.781 170 A CB -0.374 18.679 19.000 0.088 0.000 1.019 170 A HN 0.752 nan 8.150 nan 0.000 0.490 171 P HA 0.449 nan 4.420 nan 0.000 0.274 171 P C -0.437 176.876 177.300 0.021 0.000 1.231 171 P CA -0.021 63.109 63.100 0.050 0.000 0.790 171 P CB 1.254 32.958 31.700 0.006 0.000 0.951 172 A N 2.356 125.166 122.820 -0.016 0.000 2.322 172 A HA 0.600 4.892 4.320 -0.046 0.000 0.327 172 A C 0.091 177.621 177.584 -0.089 0.000 1.134 172 A CA -1.048 50.968 52.037 -0.035 0.000 0.831 172 A CB 0.574 19.557 19.000 -0.028 0.000 1.288 172 A HN 0.508 nan 8.150 nan 0.000 0.472 173 I N 1.931 122.448 120.570 -0.088 0.000 2.363 173 I HA 0.055 4.197 4.170 -0.046 0.000 0.292 173 I C 0.888 176.919 176.117 -0.143 0.000 1.075 173 I CA 0.011 61.236 61.300 -0.126 0.000 1.333 173 I CB 1.081 39.022 38.000 -0.098 0.000 1.415 173 I HN 0.696 nan 8.210 nan 0.000 0.502 174 S N 4.536 120.076 115.700 -0.267 0.000 2.446 174 S HA 0.067 4.509 4.470 -0.046 0.000 0.225 174 S C 0.538 175.087 174.600 -0.085 0.000 1.016 174 S CA 0.360 58.439 58.200 -0.201 0.000 0.943 174 S CB 0.258 63.237 63.200 -0.368 0.000 0.786 174 S HN 0.448 nan 8.310 nan 0.000 0.508 175 V N 1.912 121.767 119.914 -0.099 0.000 2.577 175 V HA 0.492 4.585 4.120 -0.046 0.000 0.303 175 V C -1.081 175.010 176.094 -0.006 0.000 1.042 175 V CA -0.650 61.658 62.300 0.015 0.000 0.872 175 V CB 1.737 33.627 31.823 0.112 0.000 0.998 175 V HN 0.119 nan 8.190 nan 0.000 0.423 176 I N 5.467 126.029 120.570 -0.013 0.000 2.355 176 I HA 0.451 4.594 4.170 -0.046 0.000 0.288 176 I C -0.202 175.873 176.117 -0.070 0.000 0.999 176 I CA -0.017 61.263 61.300 -0.033 0.000 1.163 176 I CB 1.492 39.464 38.000 -0.047 0.000 1.316 176 I HN 0.448 nan 8.210 nan 0.000 0.454 177 I N 8.684 129.216 120.570 -0.063 0.000 2.352 177 I HA 0.291 4.433 4.170 -0.046 0.000 0.290 177 I C -2.127 173.816 176.117 -0.291 0.000 1.036 177 I CA -1.786 59.417 61.300 -0.161 0.000 1.336 177 I CB 0.628 38.632 38.000 0.008 0.000 1.407 177 I HN 0.232 nan 8.210 nan 0.000 0.497 178 P HA 0.046 nan 4.420 nan 0.000 0.267 178 P C -0.938 176.220 177.300 -0.237 0.000 1.200 178 P CA -0.044 62.779 63.100 -0.462 0.000 0.772 178 P CB 0.471 31.756 31.700 -0.692 0.000 0.855 179 E N 0.913 121.064 120.200 -0.081 0.000 2.113 179 E HA 0.508 4.831 4.350 -0.046 0.000 0.273 179 E C -0.600 176.019 176.600 0.032 0.000 0.924 179 E CA -0.337 56.066 56.400 0.004 0.000 0.764 179 E CB 1.063 30.771 29.700 0.013 0.000 1.104 179 E HN 0.198 nan 8.360 nan 0.000 0.406 180 S N 1.976 117.732 115.700 0.093 0.000 2.543 180 S HA 0.052 4.495 4.470 -0.046 0.000 0.274 180 S C 0.275 174.962 174.600 0.144 0.000 1.149 180 S CA -0.670 57.602 58.200 0.120 0.000 0.866 180 S CB 1.630 64.939 63.200 0.181 0.000 1.111 180 S HN 0.664 nan 8.310 nan 0.000 0.457 181 E N 1.139 121.410 120.200 0.118 0.000 2.409 181 E HA -0.068 4.254 4.350 -0.046 0.000 0.198 181 E C 0.995 177.686 176.600 0.151 0.000 1.024 181 E CA 1.660 58.139 56.400 0.130 0.000 0.861 181 E CB 0.074 29.835 29.700 0.102 0.000 0.788 181 E HN 0.667 nan 8.360 nan 0.000 0.521 182 T N -2.223 112.423 114.554 0.154 0.000 3.132 182 T HA 0.181 4.504 4.350 -0.046 0.000 0.274 182 T C -0.283 174.503 174.700 0.144 0.000 1.011 182 T CA -0.611 61.567 62.100 0.130 0.000 0.899 182 T CB -0.090 68.834 68.868 0.093 0.000 1.089 182 T HN 0.033 nan 8.240 nan 0.000 0.543 183 F N 2.832 122.829 119.950 0.079 0.000 2.449 183 F HA 0.562 5.061 4.527 -0.046 0.000 0.342 183 F C -0.795 175.060 175.800 0.091 0.000 1.127 183 F CA -1.692 56.352 58.000 0.072 0.000 0.975 183 F CB 1.200 40.236 39.000 0.060 0.000 1.146 183 F HN -0.131 nan 8.300 nan 0.000 0.444 184 N N 4.581 123.239 118.700 -0.071 0.000 2.416 184 N HA 0.041 4.754 4.740 -0.046 0.000 0.271 184 N C -0.949 174.734 175.510 0.289 0.000 1.245 184 N CA 0.192 53.291 53.050 0.081 0.000 0.940 184 N CB -0.053 38.383 38.487 -0.084 0.000 1.175 184 N HN 0.458 nan 8.380 nan 0.000 0.483 185 N N 0.856 119.740 118.700 0.307 0.000 2.504 185 N HA 0.107 4.819 4.740 -0.046 0.000 0.280 185 N C 0.435 176.062 175.510 0.194 0.000 1.052 185 N CA -0.471 52.755 53.050 0.294 0.000 0.887 185 N CB 0.823 39.472 38.487 0.271 0.000 1.323 185 N HN 0.374 nan 8.380 nan 0.000 0.509 186 T N 0.728 115.383 114.554 0.169 0.000 3.113 186 T HA 0.056 4.379 4.350 -0.046 0.000 0.263 186 T C 1.363 176.171 174.700 0.179 0.000 1.143 186 T CA 0.642 62.837 62.100 0.158 0.000 1.090 186 T CB -0.122 68.849 68.868 0.172 0.000 0.922 186 T HN 0.482 nan 8.240 nan 0.000 0.521 187 L N 0.162 121.484 121.223 0.166 0.000 2.728 187 L HA 0.478 4.790 4.340 -0.046 0.000 0.238 187 L C -0.101 176.863 176.870 0.155 0.000 1.143 187 L CA -0.182 54.727 54.840 0.116 0.000 0.937 187 L CB 0.259 42.384 42.059 0.110 0.000 1.225 187 L HN 0.198 nan 8.230 nan 0.000 0.507 188 D N -0.669 119.828 120.400 0.162 0.000 2.937 188 D HA 0.189 4.801 4.640 -0.046 0.000 0.215 188 D C -0.502 175.853 176.300 0.091 0.000 1.274 188 D CA -0.510 53.564 54.000 0.124 0.000 0.869 188 D CB 1.040 41.887 40.800 0.079 0.000 1.675 188 D HN 0.160 nan 8.370 nan 0.000 0.538 189 H N 1.248 120.414 119.070 0.161 0.000 2.679 189 H HA 0.631 5.159 4.556 -0.046 0.000 0.369 189 H C 1.039 176.509 175.328 0.236 0.000 1.178 189 H CA 0.365 56.548 56.048 0.224 0.000 1.419 189 H CB 1.584 31.519 29.762 0.288 0.000 1.458 189 H HN 0.474 nan 8.280 nan 0.000 0.605 190 G N 0.657 109.636 108.800 0.297 0.000 4.180 190 G HA2 -0.150 3.783 3.960 -0.046 0.000 0.166 190 G HA3 -0.150 3.783 3.960 -0.046 0.000 0.166 190 G C 0.935 175.992 174.900 0.262 0.000 0.816 190 G CA 0.221 45.450 45.100 0.215 0.000 0.880 190 G HN 0.933 nan 8.290 nan 0.000 0.399 191 V N -1.142 118.962 119.914 0.317 0.000 3.354 191 V HA 0.291 4.383 4.120 -0.046 0.000 0.258 191 V C 1.297 177.562 176.094 0.286 0.000 1.159 191 V CA 0.555 63.053 62.300 0.329 0.000 1.125 191 V CB -0.270 31.784 31.823 0.385 0.000 0.774 191 V HN 0.529 nan 8.190 nan 0.000 0.464 192 c N 2.641 121.305 118.600 0.107 0.000 2.218 192 c HA 0.402 4.944 4.570 -0.046 0.000 0.353 192 c C 2.029 176.011 174.090 -0.180 0.000 1.070 192 c CA 0.617 56.726 56.329 -0.366 0.000 1.497 192 c CB -1.252 40.908 42.510 -0.584 0.000 1.951 192 c HN 0.682 nan 8.230 nan 0.000 0.493 193 T N 3.026 117.477 114.554 -0.171 0.000 2.684 193 T HA -0.221 4.102 4.350 -0.046 0.000 0.267 193 T C 1.938 176.586 174.700 -0.085 0.000 1.036 193 T CA 1.916 64.003 62.100 -0.022 0.000 1.148 193 T CB -0.133 68.786 68.868 0.085 0.000 0.863 193 T HN 0.843 nan 8.240 nan 0.000 0.436 194 K N 0.010 120.296 120.400 -0.190 0.000 2.057 194 K HA -0.113 4.180 4.320 -0.046 0.000 0.207 194 K C 2.097 178.634 176.600 -0.104 0.000 1.049 194 K CA 1.290 57.489 56.287 -0.146 0.000 0.931 194 K CB -0.328 32.061 32.500 -0.186 0.000 0.714 194 K HN 0.316 nan 8.250 nan 0.000 0.440 195 F N 2.370 122.178 119.950 -0.237 0.000 2.171 195 F HA -0.128 4.372 4.527 -0.046 0.000 0.300 195 F C 1.847 177.572 175.800 -0.125 0.000 1.090 195 F CA 1.401 59.288 58.000 -0.189 0.000 1.293 195 F CB 0.012 38.896 39.000 -0.194 0.000 1.013 195 F HN 0.071 nan 8.300 nan 0.000 0.486 196 E N 0.363 120.501 120.200 -0.104 0.000 2.333 196 E HA -0.098 4.224 4.350 -0.046 0.000 0.198 196 E C 2.046 178.541 176.600 -0.175 0.000 1.007 196 E CA 0.916 57.243 56.400 -0.122 0.000 0.845 196 E CB -0.540 29.210 29.700 0.083 0.000 0.766 196 E HN 0.494 nan 8.360 nan 0.000 0.507 197 A N 0.885 123.601 122.820 -0.173 0.000 2.275 197 A HA 0.061 4.354 4.320 -0.046 0.000 0.212 197 A C 1.312 178.779 177.584 -0.195 0.000 1.201 197 A CA -0.072 51.879 52.037 -0.143 0.000 0.843 197 A CB 0.134 19.079 19.000 -0.092 0.000 0.873 197 A HN 0.073 nan 8.150 nan 0.000 0.492 198 S N -0.252 115.254 115.700 -0.323 0.000 2.564 198 S HA 0.210 4.652 4.470 -0.046 0.000 0.278 198 S C 0.606 175.044 174.600 -0.271 0.000 1.333 198 S CA -0.160 57.851 58.200 -0.315 0.000 1.048 198 S CB 0.525 63.436 63.200 -0.482 0.000 0.900 198 S HN 0.542 nan 8.310 nan 0.000 0.505 199 Q N 3.159 122.848 119.800 -0.185 0.000 2.159 199 Q HA 0.184 4.496 4.340 -0.046 0.000 0.217 199 Q C 1.101 177.028 176.000 -0.121 0.000 0.818 199 Q CA -0.282 55.440 55.803 -0.136 0.000 1.008 199 Q CB 0.311 28.995 28.738 -0.091 0.000 1.148 199 Q HN 0.720 nan 8.270 nan 0.000 0.491 200 L N 0.456 121.592 121.223 -0.146 0.000 2.027 200 L HA 0.001 4.314 4.340 -0.046 0.000 0.206 200 L C 1.964 178.783 176.870 -0.084 0.000 1.074 200 L CA 2.331 57.106 54.840 -0.109 0.000 0.745 200 L CB -0.769 41.232 42.059 -0.096 0.000 0.898 200 L HN 0.223 nan 8.230 nan 0.000 0.433 201 G N -1.068 107.676 108.800 -0.093 0.000 2.446 201 G HA2 -0.290 3.642 3.960 -0.046 0.000 0.217 201 G HA3 -0.290 3.642 3.960 -0.046 0.000 0.217 201 G C 1.291 176.186 174.900 -0.007 0.000 1.168 201 G CA 0.896 45.980 45.100 -0.028 0.000 0.771 201 G HN 0.420 nan 8.290 nan 0.000 0.551 202 D N 0.567 120.952 120.400 -0.025 0.000 2.144 202 D HA -0.049 4.563 4.640 -0.046 0.000 0.199 202 D C 2.518 178.819 176.300 0.003 0.000 0.984 202 D CA 0.884 54.888 54.000 0.005 0.000 0.834 202 D CB -0.172 40.625 40.800 -0.006 0.000 0.955 202 D HN 0.499 nan 8.370 nan 0.000 0.465 203 E N 0.003 120.187 120.200 -0.026 0.000 2.107 203 E HA -0.075 4.247 4.350 -0.046 0.000 0.191 203 E C 2.250 178.835 176.600 -0.026 0.000 0.982 203 E CA 0.352 56.735 56.400 -0.028 0.000 0.809 203 E CB 0.202 29.871 29.700 -0.051 0.000 0.756 203 E HN 0.070 nan 8.360 nan 0.000 0.459 204 V N 1.432 121.314 119.914 -0.053 0.000 2.358 204 V HA -0.257 3.836 4.120 -0.046 0.000 0.246 204 V C 2.304 178.426 176.094 0.048 0.000 1.047 204 V CA 1.850 64.108 62.300 -0.070 0.000 1.035 204 V CB -0.578 31.132 31.823 -0.188 0.000 0.658 204 V HN 0.312 nan 8.190 nan 0.000 0.452 205 A N -0.120 122.740 122.820 0.066 0.000 1.898 205 A HA -0.081 4.212 4.320 -0.046 0.000 0.216 205 A C 2.401 180.079 177.584 0.157 0.000 1.181 205 A CA 1.994 54.108 52.037 0.130 0.000 0.620 205 A CB -0.715 18.346 19.000 0.102 0.000 0.819 205 A HN 0.554 nan 8.150 nan 0.000 0.442 206 A N 0.128 123.002 122.820 0.090 0.000 1.898 206 A HA -0.151 4.141 4.320 -0.046 0.000 0.216 206 A C 1.875 179.495 177.584 0.060 0.000 1.181 206 A CA 1.791 53.865 52.037 0.062 0.000 0.620 206 A CB -0.581 18.437 19.000 0.030 0.000 0.819 206 A HN 0.522 nan 8.150 nan 0.000 0.442 207 N N -1.086 117.656 118.700 0.071 0.000 2.244 207 N HA -0.082 4.630 4.740 -0.046 0.000 0.183 207 N C 1.280 176.869 175.510 0.131 0.000 1.016 207 N CA 1.191 54.282 53.050 0.068 0.000 0.866 207 N CB -0.517 37.998 38.487 0.048 0.000 0.980 207 N HN 0.521 nan 8.380 nan 0.000 0.430 208 F N 1.482 121.471 119.950 0.065 0.000 2.163 208 F HA -0.063 4.439 4.527 -0.041 0.000 0.297 208 F C 2.140 178.070 175.800 0.216 0.000 1.094 208 F CA 1.086 59.181 58.000 0.158 0.000 1.290 208 F CB -0.591 38.524 39.000 0.191 0.000 1.017 208 F HN -0.072 nan 8.300 nan 0.000 0.483 209 T N 0.395 115.026 114.554 0.129 0.000 2.788 209 T HA -0.165 4.158 4.350 -0.046 0.000 0.268 209 T C 2.170 176.618 174.700 -0.420 0.000 1.044 209 T CA 1.267 63.225 62.100 -0.237 0.000 1.139 209 T CB -0.674 68.151 68.868 -0.073 0.000 0.867 209 T HN 0.348 nan 8.240 nan 0.000 0.454 210 A N 0.883 123.590 122.820 -0.189 0.000 2.015 210 A HA 0.062 4.354 4.320 -0.046 0.000 0.219 210 A C 2.229 179.702 177.584 -0.184 0.000 1.163 210 A CA 0.986 52.924 52.037 -0.165 0.000 0.646 210 A CB -0.635 18.319 19.000 -0.077 0.000 0.806 210 A HN 0.490 nan 8.150 nan 0.000 0.448 211 L N -1.636 119.466 121.223 -0.202 0.000 2.072 211 L HA -0.090 4.222 4.340 -0.046 0.000 0.205 211 L C 2.475 179.252 176.870 -0.154 0.000 1.079 211 L CA 1.770 56.510 54.840 -0.166 0.000 0.752 211 L CB -0.472 41.474 42.059 -0.189 0.000 0.906 211 L HN 0.712 nan 8.230 nan 0.000 0.436 212 F N -1.563 118.192 119.950 -0.325 0.000 2.678 212 F HA 0.419 4.920 4.527 -0.043 0.000 0.291 212 F C 2.223 177.949 175.800 -0.123 0.000 1.123 212 F CA 0.292 58.148 58.000 -0.241 0.000 1.395 212 F CB -0.572 38.239 39.000 -0.316 0.000 1.121 212 F HN -0.141 nan 8.300 nan 0.000 0.592 213 A N 1.521 123.827 122.820 -0.856 0.000 1.929 213 A HA 0.114 4.407 4.320 -0.046 0.000 0.216 213 A C -0.165 177.295 177.584 -0.207 0.000 1.176 213 A CA 1.036 52.720 52.037 -0.588 0.000 0.628 213 A CB -1.979 16.687 19.000 -0.557 0.000 0.816 213 A HN 0.326 nan 8.150 nan 0.000 0.444 214 P HA -0.180 nan 4.420 nan 0.000 0.216 214 P C 0.517 177.802 177.300 -0.024 0.000 1.154 214 P CA 1.617 64.672 63.100 -0.075 0.000 0.865 214 P CB -0.091 31.570 31.700 -0.064 0.000 0.789 215 D N -1.117 119.282 120.400 -0.001 0.000 2.144 215 D HA -0.086 4.527 4.640 -0.046 0.000 0.200 215 D C 1.969 178.306 176.300 0.062 0.000 0.978 215 D CA 0.951 54.972 54.000 0.035 0.000 0.833 215 D CB -0.510 40.322 40.800 0.053 0.000 0.961 215 D HN 0.222 nan 8.370 nan 0.000 0.470 216 I N 0.298 120.918 120.570 0.083 0.000 2.286 216 I HA -0.160 3.982 4.170 -0.046 0.000 0.245 216 I C 2.552 178.748 176.117 0.131 0.000 1.104 216 I CA 0.505 61.896 61.300 0.151 0.000 1.397 216 I CB -0.141 37.995 38.000 0.228 0.000 1.072 216 I HN -0.109 nan 8.210 nan 0.000 0.417 217 R N 1.567 122.111 120.500 0.073 0.000 2.091 217 R HA -0.207 4.106 4.340 -0.046 0.000 0.238 217 R C 2.373 178.690 176.300 0.027 0.000 1.136 217 R CA 1.826 57.956 56.100 0.049 0.000 0.959 217 R CB -0.296 30.007 30.300 0.005 0.000 0.856 217 R HN 0.350 nan 8.270 nan 0.000 0.437 218 A N 0.886 123.719 122.820 0.022 0.000 1.877 218 A HA -0.202 4.091 4.320 -0.046 0.000 0.216 218 A C 2.237 179.834 177.584 0.022 0.000 1.186 218 A CA 1.611 53.654 52.037 0.011 0.000 0.620 218 A CB -0.637 18.370 19.000 0.012 0.000 0.822 218 A HN 0.444 nan 8.150 nan 0.000 0.443 219 R N -0.506 120.029 120.500 0.058 0.000 2.081 219 R HA -0.080 4.233 4.340 -0.046 0.000 0.235 219 R C 2.315 178.652 176.300 0.062 0.000 1.131 219 R CA 1.404 57.564 56.100 0.101 0.000 0.960 219 R CB -0.403 29.966 30.300 0.115 0.000 0.856 219 R HN 0.441 nan 8.270 nan 0.000 0.436 220 A N 0.859 123.669 122.820 -0.016 0.000 1.902 220 A HA -0.186 4.106 4.320 -0.046 0.000 0.217 220 A C 1.907 179.294 177.584 -0.328 0.000 1.181 220 A CA 1.612 53.479 52.037 -0.282 0.000 0.623 220 A CB -0.426 18.602 19.000 0.047 0.000 0.818 220 A HN 0.495 nan 8.150 nan 0.000 0.443 221 E N -0.608 119.509 120.200 -0.138 0.000 2.106 221 E HA -0.187 4.136 4.350 -0.046 0.000 0.192 221 E C 2.069 178.578 176.600 -0.152 0.000 0.984 221 E CA 1.223 57.545 56.400 -0.131 0.000 0.806 221 E CB -0.095 29.561 29.700 -0.073 0.000 0.750 221 E HN 0.665 nan 8.360 nan 0.000 0.458 222 K N 0.294 120.629 120.400 -0.109 0.000 2.211 222 K HA -0.164 4.129 4.320 -0.046 0.000 0.203 222 K C 1.145 177.587 176.600 -0.263 0.000 1.050 222 K CA 1.285 57.486 56.287 -0.143 0.000 0.945 222 K CB 0.029 32.472 32.500 -0.095 0.000 0.732 222 K HN 0.190 nan 8.250 nan 0.000 0.451 223 H N -0.671 118.181 119.070 -0.363 0.000 2.553 223 H HA 0.231 4.760 4.556 -0.045 0.000 0.265 223 H C -0.332 174.738 175.328 -0.431 0.000 0.964 223 H CA 0.398 56.206 56.048 -0.400 0.000 1.156 223 H CB 0.445 29.854 29.762 -0.588 0.000 1.411 223 H HN 0.003 nan 8.280 nan 0.000 0.558 224 L N 2.406 123.421 121.223 -0.346 0.000 2.594 224 L HA 0.293 4.605 4.340 -0.046 0.000 0.245 224 L C -2.547 174.146 176.870 -0.294 0.000 1.460 224 L CA -1.831 52.788 54.840 -0.367 0.000 0.865 224 L CB 1.307 43.159 42.059 -0.345 0.000 1.131 224 L HN -0.075 nan 8.230 nan 0.000 0.506 225 P HA 0.074 nan 4.420 nan 0.000 0.265 225 P C 0.936 178.119 177.300 -0.196 0.000 1.193 225 P CA 1.109 64.090 63.100 -0.198 0.000 0.765 225 P CB 1.399 32.996 31.700 -0.171 0.000 0.823 226 G N 1.227 109.943 108.800 -0.140 0.000 2.254 226 G HA2 -0.182 3.750 3.960 -0.046 0.000 0.225 226 G HA3 -0.182 3.750 3.960 -0.046 0.000 0.225 226 G C -0.126 174.717 174.900 -0.095 0.000 1.003 226 G CA -0.123 44.909 45.100 -0.115 0.000 0.622 226 G HN 0.562 nan 8.290 nan 0.000 0.507 227 V N 1.666 121.514 119.914 -0.110 0.000 2.539 227 V HA 0.721 4.813 4.120 -0.046 0.000 0.292 227 V C 0.343 176.405 176.094 -0.054 0.000 1.045 227 V CA 0.160 62.416 62.300 -0.075 0.000 0.945 227 V CB 1.769 33.539 31.823 -0.088 0.000 0.993 227 V HN 0.286 nan 8.190 nan 0.000 0.464 228 T N 5.954 120.492 114.554 -0.027 0.000 2.824 228 T HA 0.678 5.001 4.350 -0.046 0.000 0.282 228 T C -0.593 174.108 174.700 0.001 0.000 0.993 228 T CA -0.298 61.791 62.100 -0.018 0.000 0.967 228 T CB 0.999 69.858 68.868 -0.015 0.000 0.960 228 T HN 0.335 nan 8.240 nan 0.000 0.441 229 L N 2.701 123.927 121.223 0.005 0.000 2.333 229 L HA 0.675 4.987 4.340 -0.046 0.000 0.269 229 L C 0.912 177.792 176.870 0.017 0.000 1.010 229 L CA -1.035 53.821 54.840 0.027 0.000 0.818 229 L CB 2.233 44.319 42.059 0.045 0.000 1.306 229 L HN 0.715 nan 8.230 nan 0.000 0.430 230 T N -3.997 110.571 114.554 0.023 0.000 2.897 230 T HA 0.237 4.560 4.350 -0.046 0.000 0.278 230 T C 0.445 175.145 174.700 -0.000 0.000 0.981 230 T CA -0.762 61.342 62.100 0.008 0.000 0.973 230 T CB 1.485 70.360 68.868 0.013 0.000 1.092 230 T HN 0.461 nan 8.240 nan 0.000 0.543 231 D N -0.025 120.357 120.400 -0.030 0.000 2.144 231 D HA -0.064 4.549 4.640 -0.046 0.000 0.200 231 D C 1.876 178.150 176.300 -0.042 0.000 0.978 231 D CA 0.982 54.936 54.000 -0.077 0.000 0.833 231 D CB -0.194 40.529 40.800 -0.128 0.000 0.961 231 D HN 0.668 nan 8.370 nan 0.000 0.470 232 E N 1.180 121.381 120.200 0.001 0.000 2.130 232 E HA -0.166 4.156 4.350 -0.046 0.000 0.196 232 E C 1.360 178.012 176.600 0.087 0.000 0.998 232 E CA 1.109 57.541 56.400 0.052 0.000 0.806 232 E CB -0.130 29.607 29.700 0.061 0.000 0.738 232 E HN 0.198 nan 8.360 nan 0.000 0.459 233 D N -0.847 119.601 120.400 0.079 0.000 2.178 233 D HA -0.098 4.514 4.640 -0.046 0.000 0.202 233 D C 1.973 178.349 176.300 0.127 0.000 0.974 233 D CA 0.658 54.726 54.000 0.113 0.000 0.841 233 D CB -0.097 40.765 40.800 0.104 0.000 0.953 233 D HN 0.100 nan 8.370 nan 0.000 0.478 234 V N 0.875 120.843 119.914 0.091 0.000 2.255 234 V HA -0.226 3.866 4.120 -0.046 0.000 0.247 234 V C 2.684 178.808 176.094 0.050 0.000 1.051 234 V CA 1.169 63.526 62.300 0.097 0.000 1.018 234 V CB -0.468 31.368 31.823 0.021 0.000 0.641 234 V HN 0.065 nan 8.190 nan 0.000 0.445 235 V N -0.307 119.650 119.914 0.071 0.000 2.407 235 V HA -0.229 3.863 4.120 -0.046 0.000 0.248 235 V C 2.537 178.738 176.094 0.178 0.000 1.055 235 V CA 2.176 64.581 62.300 0.174 0.000 1.049 235 V CB -0.648 31.311 31.823 0.228 0.000 0.662 235 V HN 0.550 nan 8.190 nan 0.000 0.455 236 S N 0.269 116.065 115.700 0.160 0.000 2.370 236 S HA -0.135 4.307 4.470 -0.046 0.000 0.226 236 S C 1.889 176.410 174.600 -0.131 0.000 1.033 236 S CA 1.555 59.805 58.200 0.082 0.000 1.011 236 S CB -0.368 62.957 63.200 0.208 0.000 0.852 236 S HN 0.498 nan 8.310 nan 0.000 0.457 237 L N 0.688 121.934 121.223 0.039 0.000 2.141 237 L HA -0.076 4.236 4.340 -0.046 0.000 0.209 237 L C 2.484 179.414 176.870 0.099 0.000 1.094 237 L CA 1.011 55.950 54.840 0.164 0.000 0.763 237 L CB -0.533 41.846 42.059 0.533 0.000 0.908 237 L HN 0.337 nan 8.230 nan 0.000 0.437 238 M N -0.609 118.852 119.600 -0.231 0.000 2.132 238 M HA -0.175 4.278 4.480 -0.046 0.000 0.263 238 M C 1.752 177.910 176.300 -0.237 0.000 1.065 238 M CA 1.426 56.408 55.300 -0.530 0.000 1.122 238 M CB -0.489 31.536 32.600 -0.959 0.000 1.365 238 M HN 0.173 nan 8.290 nan 0.000 0.411 239 D N 0.439 120.799 120.400 -0.067 0.000 2.149 239 D HA -0.145 4.467 4.640 -0.046 0.000 0.198 239 D C 1.939 178.134 176.300 -0.175 0.000 0.990 239 D CA 1.231 55.261 54.000 0.051 0.000 0.839 239 D CB -0.195 40.737 40.800 0.220 0.000 0.948 239 D HN 0.293 nan 8.370 nan 0.000 0.460 240 M N 0.424 119.764 119.600 -0.434 0.000 2.358 240 M HA -0.109 4.343 4.480 -0.046 0.000 0.264 240 M C 2.490 178.515 176.300 -0.458 0.000 1.064 240 M CA 0.479 55.425 55.300 -0.591 0.000 1.093 240 M CB -1.132 30.661 32.600 -1.345 0.000 1.401 240 M HN 0.241 nan 8.290 nan 0.000 0.440 241 c N 0.899 119.339 118.600 -0.266 0.000 2.413 241 c HA -0.167 4.375 4.570 -0.046 0.000 0.276 241 c C 3.180 176.823 174.090 -0.746 0.000 1.236 241 c CA 1.902 58.077 56.329 -0.257 0.000 1.735 241 c CB -0.979 41.503 42.510 -0.046 0.000 2.031 241 c HN 0.692 nan 8.230 nan 0.000 0.474 242 S N 0.384 115.373 115.700 -1.186 0.000 2.355 242 S HA -0.080 4.362 4.470 -0.046 0.000 0.222 242 S C 1.675 175.910 174.600 -0.609 0.000 1.031 242 S CA 1.534 58.925 58.200 -1.348 0.000 0.993 242 S CB -1.111 61.425 63.200 -1.106 0.000 0.859 242 S HN 0.551 nan 8.310 nan 0.000 0.453 243 F N 2.710 122.477 119.950 -0.304 0.000 2.126 243 F HA -0.023 4.475 4.527 -0.048 0.000 0.299 243 F C 2.463 178.188 175.800 -0.126 0.000 1.096 243 F CA 1.387 59.301 58.000 -0.143 0.000 1.255 243 F CB -0.957 37.986 39.000 -0.094 0.000 0.997 243 F HN 0.288 nan 8.300 nan 0.000 0.479 244 D N -0.812 119.598 120.400 0.017 0.000 2.117 244 D HA -0.137 4.476 4.640 -0.046 0.000 0.198 244 D C 2.093 178.403 176.300 0.018 0.000 0.982 244 D CA 1.744 55.783 54.000 0.066 0.000 0.828 244 D CB -0.211 40.665 40.800 0.128 0.000 0.967 244 D HN 0.098 nan 8.370 nan 0.000 0.464 245 T N -0.323 114.182 114.554 -0.082 0.000 2.665 245 T HA -0.177 4.146 4.350 -0.046 0.000 0.268 245 T C 1.977 176.598 174.700 -0.131 0.000 1.035 245 T CA 1.917 63.966 62.100 -0.086 0.000 1.151 245 T CB -0.453 68.355 68.868 -0.101 0.000 0.862 245 T HN 0.255 nan 8.240 nan 0.000 0.438 246 V N -0.580 119.250 119.914 -0.141 0.000 3.380 246 V HA 0.410 4.502 4.120 -0.046 0.000 0.268 246 V C 2.037 178.096 176.094 -0.058 0.000 1.168 246 V CA 1.053 63.261 62.300 -0.153 0.000 1.156 246 V CB -0.958 30.844 31.823 -0.036 0.000 0.785 246 V HN 0.414 nan 8.190 nan 0.000 0.487 247 A N 1.641 124.452 122.820 -0.016 0.000 2.108 247 A HA 0.224 4.516 4.320 -0.046 0.000 0.206 247 A C 2.341 179.967 177.584 0.070 0.000 1.212 247 A CA 0.552 52.615 52.037 0.044 0.000 0.843 247 A CB -0.169 18.929 19.000 0.163 0.000 0.902 247 A HN 0.633 nan 8.150 nan 0.000 0.477 248 R N 0.342 120.871 120.500 0.049 0.000 2.200 248 R HA 0.031 4.344 4.340 -0.046 0.000 0.208 248 R C 0.399 176.726 176.300 0.045 0.000 1.033 248 R CA 1.448 57.584 56.100 0.059 0.000 1.000 248 R CB -0.528 29.817 30.300 0.074 0.000 0.906 248 R HN 0.400 nan 8.270 nan 0.000 0.462 249 T N -2.143 112.429 114.554 0.031 0.000 2.916 249 T HA 0.250 4.573 4.350 -0.046 0.000 0.292 249 T C 0.803 175.544 174.700 0.067 0.000 1.055 249 T CA -0.397 61.728 62.100 0.042 0.000 1.009 249 T CB 1.949 70.837 68.868 0.033 0.000 1.118 249 T HN 0.103 nan 8.240 nan 0.000 0.497 250 S N 0.127 115.883 115.700 0.092 0.000 2.447 250 S HA -0.080 4.362 4.470 -0.046 0.000 0.233 250 S C 0.936 175.676 174.600 0.233 0.000 1.006 250 S CA 1.078 59.362 58.200 0.139 0.000 0.957 250 S CB -0.608 62.656 63.200 0.107 0.000 0.773 250 S HN 0.898 nan 8.310 nan 0.000 0.507 251 D N 0.261 120.776 120.400 0.192 0.000 2.479 251 D HA 0.449 5.061 4.640 -0.046 0.000 0.218 251 D C 0.646 177.018 176.300 0.120 0.000 1.177 251 D CA 0.129 54.300 54.000 0.286 0.000 0.830 251 D CB -0.293 40.629 40.800 0.202 0.000 1.014 251 D HN 0.495 nan 8.370 nan 0.000 0.503 252 A N 0.893 123.634 122.820 -0.133 0.000 2.640 252 A HA -0.210 4.082 4.320 -0.046 0.000 0.300 252 A C 1.500 179.078 177.584 -0.009 0.000 1.499 252 A CA 1.115 52.958 52.037 -0.325 0.000 0.759 252 A CB -2.431 15.763 19.000 -1.343 0.000 1.048 252 A HN 0.675 nan 8.150 nan 0.000 0.450 253 S N -1.788 113.927 115.700 0.025 0.000 2.575 253 S HA 0.277 4.719 4.470 -0.046 0.000 0.215 253 S C 0.542 175.158 174.600 0.026 0.000 0.966 253 S CA 0.730 58.955 58.200 0.042 0.000 0.911 253 S CB 0.168 63.391 63.200 0.038 0.000 0.780 253 S HN 0.952 nan 8.310 nan 0.000 0.514 254 Q N 1.094 120.909 119.800 0.024 0.000 2.327 254 Q HA 0.463 4.775 4.340 -0.046 0.000 0.270 254 Q C -1.151 174.867 176.000 0.030 0.000 1.022 254 Q CA -0.656 55.158 55.803 0.017 0.000 0.773 254 Q CB 1.154 29.898 28.738 0.011 0.000 1.251 254 Q HN 0.389 nan 8.270 nan 0.000 0.457 255 L N 2.848 124.093 121.223 0.036 0.000 2.499 255 L HA 0.111 4.423 4.340 -0.046 0.000 0.273 255 L C 0.346 177.224 176.870 0.014 0.000 1.195 255 L CA 0.307 55.184 54.840 0.062 0.000 0.882 255 L CB 1.129 43.222 42.059 0.057 0.000 1.133 255 L HN 0.741 nan 8.230 nan 0.000 0.483 256 S N 6.028 121.739 115.700 0.019 0.000 2.558 256 S HA 0.074 4.516 4.470 -0.046 0.000 0.291 256 S C -1.199 173.327 174.600 -0.123 0.000 1.306 256 S CA -0.978 57.220 58.200 -0.004 0.000 1.056 256 S CB 0.773 64.011 63.200 0.065 0.000 0.836 256 S HN 0.526 nan 8.310 nan 0.000 0.504 257 P HA -0.072 nan 4.420 nan 0.000 0.223 257 P C 0.907 177.713 177.300 -0.824 0.000 1.144 257 P CA 1.116 63.721 63.100 -0.823 0.000 0.783 257 P CB -0.110 30.588 31.700 -1.669 0.000 0.771 258 F N -0.229 119.470 119.950 -0.419 0.000 2.234 258 F HA -0.125 4.373 4.527 -0.048 0.000 0.299 258 F C 2.594 178.462 175.800 0.113 0.000 1.087 258 F CA 0.900 58.862 58.000 -0.064 0.000 1.340 258 F CB -1.161 37.881 39.000 0.071 0.000 1.031 258 F HN 0.005 nan 8.300 nan 0.000 0.500 259 c N 0.172 118.938 118.600 0.277 0.000 2.432 259 c HA -0.211 4.331 4.570 -0.046 0.000 0.277 259 c C 2.726 177.114 174.090 0.496 0.000 1.249 259 c CA 1.290 57.915 56.329 0.493 0.000 1.725 259 c CB -1.486 41.170 42.510 0.243 0.000 2.028 259 c HN 0.558 nan 8.230 nan 0.000 0.477 260 Q N 1.038 120.921 119.800 0.139 0.000 2.500 260 Q HA -0.001 4.311 4.340 -0.046 0.000 0.213 260 Q C 1.638 177.560 176.000 -0.131 0.000 0.974 260 Q CA 1.089 56.920 55.803 0.047 0.000 0.918 260 Q CB -0.513 28.191 28.738 -0.056 0.000 0.980 260 Q HN 0.620 nan 8.270 nan 0.000 0.505 261 L N -0.371 120.630 121.223 -0.371 0.000 2.265 261 L HA -0.005 4.307 4.340 -0.046 0.000 0.215 261 L C 0.092 176.418 176.870 -0.907 0.000 1.117 261 L CA 0.588 54.875 54.840 -0.922 0.000 0.782 261 L CB -0.187 40.951 42.059 -1.535 0.000 0.914 261 L HN 0.167 nan 8.230 nan 0.000 0.441 262 F N -1.226 118.731 119.950 0.012 0.000 2.561 262 F HA 0.365 4.863 4.527 -0.049 0.000 0.321 262 F C 0.815 176.614 175.800 -0.003 0.000 1.065 262 F CA -1.313 56.614 58.000 -0.122 0.000 0.934 262 F CB 1.208 39.871 39.000 -0.562 0.000 1.215 262 F HN -0.258 nan 8.300 nan 0.000 0.471 263 T N -2.981 111.659 114.554 0.143 0.000 2.816 263 T HA 0.122 4.445 4.350 -0.046 0.000 0.282 263 T C 1.123 176.010 174.700 0.311 0.000 0.993 263 T CA -0.260 61.965 62.100 0.208 0.000 0.994 263 T CB 0.764 69.721 68.868 0.147 0.000 1.025 263 T HN 0.798 nan 8.240 nan 0.000 0.529 264 H N 0.730 119.952 119.070 0.254 0.000 2.353 264 H HA -0.110 4.418 4.556 -0.047 0.000 0.300 264 H C 1.930 177.384 175.328 0.212 0.000 1.090 264 H CA 2.125 58.345 56.048 0.287 0.000 1.327 264 H CB -0.096 29.762 29.762 0.161 0.000 1.383 264 H HN 0.777 nan 8.280 nan 0.000 0.508 265 N N 0.011 118.751 118.700 0.065 0.000 2.104 265 N HA -0.151 4.561 4.740 -0.046 0.000 0.190 265 N C 1.842 177.330 175.510 -0.037 0.000 1.024 265 N CA 1.463 54.501 53.050 -0.020 0.000 0.853 265 N CB 0.107 38.616 38.487 0.036 0.000 1.008 265 N HN 0.509 nan 8.380 nan 0.000 0.424 266 E N -0.597 119.592 120.200 -0.019 0.000 2.106 266 E HA -0.168 4.154 4.350 -0.046 0.000 0.192 266 E C 1.544 178.029 176.600 -0.192 0.000 0.984 266 E CA 0.858 57.193 56.400 -0.109 0.000 0.806 266 E CB -0.119 29.532 29.700 -0.082 0.000 0.750 266 E HN 0.502 nan 8.360 nan 0.000 0.458 267 W N 1.458 122.797 121.300 0.065 0.000 2.342 267 W HA -0.162 4.475 4.660 -0.040 0.000 0.297 267 W C 2.188 178.729 176.519 0.037 0.000 1.213 267 W CA 0.719 58.115 57.345 0.086 0.000 1.251 267 W CB 0.065 29.581 29.460 0.095 0.000 1.136 267 W HN -0.037 nan 8.180 nan 0.000 0.526 268 K N 0.213 120.669 120.400 0.094 0.000 2.217 268 K HA -0.094 4.198 4.320 -0.046 0.000 0.202 268 K C 1.776 178.396 176.600 0.033 0.000 1.051 268 K CA 0.945 57.248 56.287 0.026 0.000 0.952 268 K CB -0.136 32.302 32.500 -0.105 0.000 0.736 268 K HN 0.145 nan 8.250 nan 0.000 0.453 269 K N -0.095 120.266 120.400 -0.064 0.000 2.062 269 K HA -0.159 4.133 4.320 -0.046 0.000 0.205 269 K C 2.032 178.533 176.600 -0.166 0.000 1.051 269 K CA 1.245 57.423 56.287 -0.181 0.000 0.941 269 K CB -0.226 31.861 32.500 -0.688 0.000 0.719 269 K HN 0.119 nan 8.250 nan 0.000 0.440 270 Y N 2.579 122.723 120.300 -0.260 0.000 2.128 270 Y HA -0.315 4.207 4.550 -0.047 0.000 0.284 270 Y C 2.164 178.154 175.900 0.149 0.000 1.154 270 Y CA 1.857 59.955 58.100 -0.003 0.000 1.149 270 Y CB -0.435 38.096 38.460 0.118 0.000 0.976 270 Y HN 0.092 nan 8.280 nan 0.000 0.505 271 N N -0.811 118.090 118.700 0.335 0.000 2.061 271 N HA -0.300 4.412 4.740 -0.046 0.000 0.193 271 N C 1.820 177.352 175.510 0.037 0.000 1.030 271 N CA 1.937 55.111 53.050 0.206 0.000 0.856 271 N CB -0.802 37.823 38.487 0.231 0.000 1.023 271 N HN 0.515 nan 8.380 nan 0.000 0.424 272 Y N 0.327 120.565 120.300 -0.104 0.000 2.242 272 Y HA -0.059 4.462 4.550 -0.047 0.000 0.291 272 Y C 2.062 177.773 175.900 -0.315 0.000 1.137 272 Y CA 1.046 59.012 58.100 -0.223 0.000 1.181 272 Y CB -0.595 37.717 38.460 -0.248 0.000 0.989 272 Y HN 0.194 nan 8.280 nan 0.000 0.527 273 L N 0.445 121.543 121.223 -0.209 0.000 2.013 273 L HA -0.287 4.025 4.340 -0.046 0.000 0.212 273 L C 2.051 178.785 176.870 -0.227 0.000 1.073 273 L CA 2.027 56.770 54.840 -0.161 0.000 0.753 273 L CB -0.917 41.244 42.059 0.170 0.000 0.890 273 L HN 0.212 nan 8.230 nan 0.000 0.432 274 Q N -0.448 119.187 119.800 -0.275 0.000 2.119 274 Q HA -0.108 4.205 4.340 -0.046 0.000 0.201 274 Q C 2.385 178.271 176.000 -0.189 0.000 0.972 274 Q CA 1.760 57.414 55.803 -0.247 0.000 0.847 274 Q CB -0.691 27.869 28.738 -0.296 0.000 0.903 274 Q HN 0.609 nan 8.270 nan 0.000 0.433 275 S N 1.076 116.628 115.700 -0.248 0.000 2.382 275 S HA -0.055 4.388 4.470 -0.046 0.000 0.228 275 S C 2.100 176.632 174.600 -0.114 0.000 1.027 275 S CA 0.715 58.794 58.200 -0.202 0.000 0.991 275 S CB -0.210 62.801 63.200 -0.315 0.000 0.823 275 S HN 0.252 nan 8.310 nan 0.000 0.469 276 L N 0.928 121.942 121.223 -0.349 0.000 2.017 276 L HA -0.078 4.235 4.340 -0.046 0.000 0.208 276 L C 2.785 179.696 176.870 0.068 0.000 1.073 276 L CA 1.315 56.053 54.840 -0.170 0.000 0.745 276 L CB -1.052 40.815 42.059 -0.320 0.000 0.894 276 L HN 0.428 nan 8.230 nan 0.000 0.432 277 G N -0.393 108.415 108.800 0.013 0.000 2.422 277 G HA2 -0.208 3.724 3.960 -0.046 0.000 0.218 277 G HA3 -0.208 3.724 3.960 -0.046 0.000 0.218 277 G C 1.674 176.654 174.900 0.132 0.000 1.146 277 G CA 0.438 45.586 45.100 0.079 0.000 0.769 277 G HN 0.139 nan 8.290 nan 0.000 0.547 278 K N -0.196 120.285 120.400 0.133 0.000 2.103 278 K HA 0.010 4.302 4.320 -0.046 0.000 0.204 278 K C 2.024 178.697 176.600 0.122 0.000 1.052 278 K CA 0.583 56.999 56.287 0.217 0.000 0.945 278 K CB -0.712 31.922 32.500 0.224 0.000 0.722 278 K HN 0.474 nan 8.250 nan 0.000 0.443 279 Y N 0.177 120.422 120.300 -0.092 0.000 2.200 279 Y HA -0.234 4.289 4.550 -0.046 0.000 0.290 279 Y C 1.693 177.247 175.900 -0.575 0.000 1.137 279 Y CA 1.603 59.396 58.100 -0.511 0.000 1.163 279 Y CB -0.167 37.879 38.460 -0.690 0.000 0.988 279 Y HN -0.013 nan 8.280 nan 0.000 0.518 280 Y N -0.699 119.514 120.300 -0.145 0.000 2.523 280 Y HA 0.157 4.679 4.550 -0.046 0.000 0.279 280 Y C 2.360 178.110 175.900 -0.250 0.000 1.139 280 Y CA 0.679 58.652 58.100 -0.213 0.000 1.296 280 Y CB -0.424 37.990 38.460 -0.077 0.000 1.045 280 Y HN 0.174 nan 8.280 nan 0.000 0.538 281 G N -1.765 106.969 108.800 -0.111 0.000 2.411 281 G HA2 -0.149 3.784 3.960 -0.046 0.000 0.213 281 G HA3 -0.149 3.784 3.960 -0.046 0.000 0.213 281 G C 0.841 175.307 174.900 -0.722 0.000 1.166 281 G CA 0.785 45.669 45.100 -0.359 0.000 0.802 281 G HN 0.408 nan 8.290 nan 0.000 0.533 282 Y N -0.513 119.744 120.300 -0.072 0.000 2.437 282 Y HA 0.346 4.868 4.550 -0.047 0.000 0.266 282 Y C 1.893 177.608 175.900 -0.308 0.000 1.077 282 Y CA -0.487 57.563 58.100 -0.082 0.000 1.235 282 Y CB 0.400 38.839 38.460 -0.034 0.000 1.303 282 Y HN 0.288 nan 8.280 nan 0.000 0.536 283 G N -0.174 108.301 108.800 -0.543 0.000 2.574 283 G HA2 0.403 4.336 3.960 -0.046 0.000 0.248 283 G HA3 0.403 4.336 3.960 -0.046 0.000 0.248 283 G C 1.143 175.231 174.900 -1.353 0.000 1.422 283 G CA 0.064 44.357 45.100 -1.344 0.000 1.051 283 G HN 0.184 nan 8.290 nan 0.000 0.560 284 A N -1.012 120.712 122.820 -1.828 0.000 2.119 284 A HA 0.193 4.485 4.320 -0.046 0.000 0.217 284 A C 2.414 179.434 177.584 -0.939 0.000 1.153 284 A CA 1.832 53.293 52.037 -0.960 0.000 0.692 284 A CB -0.758 17.939 19.000 -0.505 0.000 0.799 284 A HN 0.940 nan 8.150 nan 0.000 0.458 285 G N -0.300 107.507 108.800 -1.656 0.000 2.448 285 G HA2 -0.186 3.746 3.960 -0.046 0.000 0.219 285 G HA3 -0.186 3.746 3.960 -0.046 0.000 0.219 285 G C 0.811 175.496 174.900 -0.359 0.000 1.127 285 G CA 0.421 44.911 45.100 -1.017 0.000 0.766 285 G HN 0.510 nan 8.290 nan 0.000 0.552 286 N N 0.388 118.843 118.700 -0.408 0.000 2.438 286 N HA 0.215 4.927 4.740 -0.046 0.000 0.282 286 N C -1.831 173.599 175.510 -0.132 0.000 1.037 286 N CA -1.718 51.232 53.050 -0.168 0.000 0.942 286 N CB 2.426 40.847 38.487 -0.110 0.000 1.136 286 N HN -0.170 nan 8.380 nan 0.000 0.481 287 P HA -0.005 nan 4.420 nan 0.000 0.225 287 P C 0.763 178.064 177.300 0.001 0.000 1.148 287 P CA 0.984 64.062 63.100 -0.036 0.000 0.779 287 P CB 0.407 32.099 31.700 -0.014 0.000 0.780 288 L N -2.273 118.972 121.223 0.037 0.000 2.959 288 L HA 0.335 4.648 4.340 -0.046 0.000 0.259 288 L C 2.060 178.815 176.870 -0.191 0.000 1.185 288 L CA -0.080 54.768 54.840 0.013 0.000 0.998 288 L CB -0.133 41.964 42.059 0.063 0.000 1.337 288 L HN -0.050 nan 8.230 nan 0.000 0.555 289 G N 1.303 110.000 108.800 -0.172 0.000 2.434 289 G HA2 -0.136 3.796 3.960 -0.046 0.000 0.214 289 G HA3 -0.136 3.796 3.960 -0.046 0.000 0.214 289 G C -0.903 173.871 174.900 -0.210 0.000 1.202 289 G CA 0.693 45.607 45.100 -0.310 0.000 0.788 289 G HN 0.223 nan 8.290 nan 0.000 0.539 290 P HA 0.051 nan 4.420 nan 0.000 0.222 290 P C 1.970 179.443 177.300 0.288 0.000 1.147 290 P CA 1.471 64.622 63.100 0.085 0.000 0.790 290 P CB -0.040 31.623 31.700 -0.062 0.000 0.780 291 A N -0.176 122.833 122.820 0.315 0.000 2.070 291 A HA -0.212 4.081 4.320 -0.046 0.000 0.220 291 A C 2.003 179.729 177.584 0.237 0.000 1.159 291 A CA 1.306 53.545 52.037 0.336 0.000 0.656 291 A CB -0.976 18.207 19.000 0.305 0.000 0.800 291 A HN 0.121 nan 8.150 nan 0.000 0.453 292 Q N -0.633 119.194 119.800 0.045 0.000 2.436 292 Q HA -0.047 4.265 4.340 -0.046 0.000 0.209 292 Q C 1.669 177.723 176.000 0.090 0.000 0.965 292 Q CA 1.188 57.029 55.803 0.063 0.000 0.910 292 Q CB -0.554 28.088 28.738 -0.160 0.000 0.980 292 Q HN 0.641 nan 8.270 nan 0.000 0.491 293 G N -0.359 108.503 108.800 0.104 0.000 3.126 293 G HA2 0.117 4.050 3.960 -0.046 0.000 0.224 293 G HA3 0.117 4.050 3.960 -0.046 0.000 0.224 293 G C 1.349 176.311 174.900 0.102 0.000 1.142 293 G CA -0.306 44.861 45.100 0.112 0.000 0.759 293 G HN 0.203 nan 8.290 nan 0.000 0.550 294 I N 1.495 122.086 120.570 0.036 0.000 2.163 294 I HA -0.158 3.985 4.170 -0.046 0.000 0.243 294 I C 3.007 179.024 176.117 -0.166 0.000 1.085 294 I CA 1.341 62.588 61.300 -0.089 0.000 1.347 294 I CB -0.221 37.631 38.000 -0.246 0.000 1.044 294 I HN 0.230 nan 8.210 nan 0.000 0.408 295 G N 0.519 109.195 108.800 -0.207 0.000 2.459 295 G HA2 -0.321 3.612 3.960 -0.046 0.000 0.217 295 G HA3 -0.321 3.612 3.960 -0.046 0.000 0.217 295 G C 1.624 176.459 174.900 -0.108 0.000 1.183 295 G CA 0.679 45.646 45.100 -0.222 0.000 0.776 295 G HN 0.344 nan 8.290 nan 0.000 0.552 296 F N 1.939 121.824 119.950 -0.108 0.000 2.134 296 F HA -0.063 4.437 4.527 -0.046 0.000 0.299 296 F C 2.907 178.652 175.800 -0.091 0.000 1.097 296 F CA 2.027 59.986 58.000 -0.068 0.000 1.264 296 F CB -0.421 38.557 39.000 -0.038 0.000 1.001 296 F HN 0.107 nan 8.300 nan 0.000 0.479 297 T N 0.666 115.240 114.554 0.033 0.000 2.720 297 T HA -0.209 4.113 4.350 -0.046 0.000 0.268 297 T C 1.683 176.254 174.700 -0.215 0.000 1.037 297 T CA 1.669 63.720 62.100 -0.081 0.000 1.144 297 T CB -0.352 68.513 68.868 -0.005 0.000 0.864 297 T HN 0.273 nan 8.240 nan 0.000 0.444 298 N N 0.851 119.416 118.700 -0.225 0.000 2.331 298 N HA -0.021 4.691 4.740 -0.046 0.000 0.180 298 N C 1.853 177.203 175.510 -0.267 0.000 1.019 298 N CA 0.676 53.579 53.050 -0.246 0.000 0.881 298 N CB -0.120 38.204 38.487 -0.271 0.000 0.972 298 N HN 0.578 nan 8.380 nan 0.000 0.435 299 E N 0.422 120.427 120.200 -0.325 0.000 2.072 299 E HA -0.127 4.195 4.350 -0.046 0.000 0.191 299 E C 1.815 178.254 176.600 -0.268 0.000 0.985 299 E CA 0.494 56.740 56.400 -0.257 0.000 0.801 299 E CB -0.037 29.513 29.700 -0.250 0.000 0.750 299 E HN 0.113 nan 8.360 nan 0.000 0.452 300 L N 1.177 122.086 121.223 -0.522 0.000 2.056 300 L HA -0.139 4.174 4.340 -0.046 0.000 0.207 300 L C 2.038 178.768 176.870 -0.232 0.000 1.078 300 L CA 1.468 56.041 54.840 -0.444 0.000 0.749 300 L CB -0.241 41.517 42.059 -0.501 0.000 0.901 300 L HN 0.099 nan 8.230 nan 0.000 0.433 301 I N -0.285 120.168 120.570 -0.196 0.000 2.208 301 I HA -0.330 3.813 4.170 -0.046 0.000 0.245 301 I C 2.596 178.656 176.117 -0.095 0.000 1.097 301 I CA 1.229 62.455 61.300 -0.125 0.000 1.363 301 I CB -0.644 37.265 38.000 -0.151 0.000 1.051 301 I HN 0.390 nan 8.210 nan 0.000 0.413 302 A N 0.779 123.542 122.820 -0.095 0.000 1.908 302 A HA -0.228 4.065 4.320 -0.046 0.000 0.218 302 A C 2.390 179.952 177.584 -0.037 0.000 1.181 302 A CA 1.664 53.684 52.037 -0.028 0.000 0.627 302 A CB -0.552 18.477 19.000 0.048 0.000 0.818 302 A HN 0.338 nan 8.150 nan 0.000 0.445 303 R N -0.798 119.624 120.500 -0.130 0.000 2.090 303 R HA 0.084 4.396 4.340 -0.046 0.000 0.228 303 R C 2.022 178.266 176.300 -0.094 0.000 1.110 303 R CA 1.190 57.140 56.100 -0.250 0.000 0.973 303 R CB -0.390 29.520 30.300 -0.649 0.000 0.869 303 R HN 0.494 nan 8.270 nan 0.000 0.440 304 L N 0.128 121.315 121.223 -0.061 0.000 2.141 304 L HA -0.102 4.211 4.340 -0.046 0.000 0.209 304 L C 2.167 179.052 176.870 0.024 0.000 1.094 304 L CA 1.496 56.346 54.840 0.017 0.000 0.763 304 L CB -0.368 41.729 42.059 0.063 0.000 0.908 304 L HN 0.356 nan 8.230 nan 0.000 0.437 305 T N -4.341 110.215 114.554 0.004 0.000 3.069 305 T HA 0.137 4.459 4.350 -0.046 0.000 0.252 305 T C 0.861 175.564 174.700 0.004 0.000 1.053 305 T CA -0.467 61.637 62.100 0.007 0.000 0.964 305 T CB 0.068 68.934 68.868 -0.005 0.000 1.005 305 T HN 0.233 nan 8.240 nan 0.000 0.532 306 R N 0.516 121.018 120.500 0.003 0.000 3.422 306 R HA -0.113 4.199 4.340 -0.046 0.000 0.267 306 R C -0.804 175.499 176.300 0.006 0.000 1.074 306 R CA 0.465 56.569 56.100 0.007 0.000 0.718 306 R CB -2.570 27.739 30.300 0.014 0.000 1.157 306 R HN 0.451 nan 8.270 nan 0.000 0.440 307 S N -0.644 115.058 115.700 0.004 0.000 2.599 307 S HA 0.568 5.011 4.470 -0.046 0.000 0.287 307 S C -2.471 172.132 174.600 0.004 0.000 1.105 307 S CA -1.430 56.769 58.200 -0.002 0.000 0.899 307 S CB 2.476 65.665 63.200 -0.017 0.000 1.100 307 S HN -0.105 nan 8.310 nan 0.000 0.482 308 P HA 0.114 nan 4.420 nan 0.000 0.268 308 P C -0.857 176.403 177.300 -0.067 0.000 1.208 308 P CA -0.322 62.765 63.100 -0.022 0.000 0.777 308 P CB 0.340 32.019 31.700 -0.036 0.000 0.875 309 V N 3.523 123.358 119.914 -0.132 0.000 2.655 309 V HA -0.010 4.082 4.120 -0.046 0.000 0.300 309 V C 0.562 176.548 176.094 -0.180 0.000 1.044 309 V CA 0.616 62.786 62.300 -0.216 0.000 1.095 309 V CB -0.101 31.472 31.823 -0.416 0.000 0.952 309 V HN 0.484 nan 8.190 nan 0.000 0.485 310 Q N 3.563 123.259 119.800 -0.173 0.000 2.381 310 Q HA 0.601 4.913 4.340 -0.046 0.000 0.263 310 Q C -1.077 174.803 176.000 -0.200 0.000 1.030 310 Q CA -0.371 55.341 55.803 -0.150 0.000 0.772 310 Q CB 1.893 30.564 28.738 -0.112 0.000 1.232 310 Q HN 0.879 nan 8.270 nan 0.000 0.476 311 D N 0.552 120.825 120.400 -0.212 0.000 2.706 311 D HA 0.109 4.721 4.640 -0.046 0.000 0.225 311 D C -0.990 175.148 176.300 -0.269 0.000 1.241 311 D CA -0.478 53.328 54.000 -0.323 0.000 0.784 311 D CB 1.007 41.593 40.800 -0.357 0.000 1.521 311 D HN 0.647 nan 8.370 nan 0.000 0.461 312 H N 1.470 120.373 119.070 -0.277 0.000 2.767 312 H HA 0.298 4.826 4.556 -0.046 0.000 0.235 312 H C -0.342 174.736 175.328 -0.416 0.000 1.256 312 H CA -0.132 55.769 56.048 -0.246 0.000 0.957 312 H CB -0.016 29.663 29.762 -0.138 0.000 2.117 312 H HN 0.372 nan 8.280 nan 0.000 0.602 313 T N -1.037 113.039 114.554 -0.797 0.000 3.066 313 T HA 0.082 4.404 4.350 -0.046 0.000 0.176 313 T C 1.548 175.639 174.700 -1.014 0.000 0.826 313 T CA 0.885 61.991 62.100 -1.656 0.000 1.280 313 T CB -0.200 67.529 68.868 -1.898 0.000 2.214 313 T HN 0.205 nan 8.240 nan 0.000 0.399 314 S N 1.520 116.759 115.700 -0.767 0.000 2.629 314 S HA 0.277 4.719 4.470 -0.046 0.000 0.236 314 S C 0.827 175.336 174.600 -0.152 0.000 1.010 314 S CA -0.070 57.967 58.200 -0.273 0.000 0.981 314 S CB -0.775 62.370 63.200 -0.092 0.000 0.919 314 S HN 0.969 nan 8.310 nan 0.000 0.514 315 T N 1.313 115.728 114.554 -0.231 0.000 2.860 315 T HA 0.284 4.606 4.350 -0.046 0.000 0.299 315 T C -0.178 174.437 174.700 -0.142 0.000 1.045 315 T CA -0.656 61.338 62.100 -0.177 0.000 1.071 315 T CB 0.479 69.191 68.868 -0.260 0.000 0.985 315 T HN 0.258 nan 8.240 nan 0.000 0.537 316 N N 0.710 119.345 118.700 -0.108 0.000 2.437 316 N HA 0.117 4.830 4.740 -0.046 0.000 0.259 316 N C 1.304 176.737 175.510 -0.128 0.000 0.983 316 N CA -0.195 52.775 53.050 -0.134 0.000 0.937 316 N CB 1.708 40.131 38.487 -0.107 0.000 1.122 316 N HN 0.788 nan 8.380 nan 0.000 0.499 317 S N 2.261 117.882 115.700 -0.131 0.000 2.419 317 S HA -0.128 4.315 4.470 -0.046 0.000 0.233 317 S C 1.567 176.117 174.600 -0.084 0.000 1.016 317 S CA 1.279 59.407 58.200 -0.118 0.000 0.974 317 S CB -0.352 62.788 63.200 -0.102 0.000 0.786 317 S HN 0.587 nan 8.310 nan 0.000 0.492 318 T N 3.091 117.609 114.554 -0.060 0.000 2.708 318 T HA 0.079 4.401 4.350 -0.046 0.000 0.266 318 T C 1.700 176.410 174.700 0.017 0.000 1.037 318 T CA 1.546 63.636 62.100 -0.017 0.000 1.146 318 T CB -0.496 68.370 68.868 -0.004 0.000 0.865 318 T HN 0.331 nan 8.240 nan 0.000 0.435 319 L N 1.320 122.563 121.223 0.033 0.000 2.109 319 L HA -0.030 4.282 4.340 -0.046 0.000 0.207 319 L C 2.724 179.628 176.870 0.058 0.000 1.086 319 L CA 0.928 55.826 54.840 0.097 0.000 0.760 319 L CB -0.683 41.470 42.059 0.157 0.000 0.910 319 L HN 0.258 nan 8.230 nan 0.000 0.437 320 V N -4.046 115.808 119.914 -0.100 0.000 3.041 320 V HA -0.042 4.050 4.120 -0.046 0.000 0.260 320 V C 2.147 178.171 176.094 -0.117 0.000 1.105 320 V CA 1.282 63.393 62.300 -0.315 0.000 1.125 320 V CB -0.294 31.140 31.823 -0.648 0.000 0.730 320 V HN 0.474 nan 8.190 nan 0.000 0.479 321 S N -0.124 115.547 115.700 -0.049 0.000 2.556 321 S HA 0.191 4.634 4.470 -0.046 0.000 0.216 321 S C 0.698 175.315 174.600 0.029 0.000 0.970 321 S CA -0.006 58.184 58.200 -0.017 0.000 0.912 321 S CB -0.584 62.595 63.200 -0.034 0.000 0.790 321 S HN 0.614 nan 8.310 nan 0.000 0.504 322 N N 2.308 121.045 118.700 0.062 0.000 2.444 322 N HA 0.432 5.144 4.740 -0.046 0.000 0.262 322 N C -2.351 173.207 175.510 0.079 0.000 0.974 322 N CA -2.398 50.691 53.050 0.066 0.000 0.933 322 N CB 1.925 40.456 38.487 0.074 0.000 1.137 322 N HN -0.102 nan 8.380 nan 0.000 0.498 323 P HA -0.067 nan 4.420 nan 0.000 0.223 323 P C 0.770 178.053 177.300 -0.027 0.000 1.144 323 P CA 0.808 63.905 63.100 -0.005 0.000 0.783 323 P CB 0.182 31.870 31.700 -0.019 0.000 0.771 324 A N -0.126 122.720 122.820 0.044 0.000 1.972 324 A HA -0.132 4.160 4.320 -0.046 0.000 0.219 324 A C 2.025 179.732 177.584 0.204 0.000 1.169 324 A CA 2.340 54.438 52.037 0.101 0.000 0.635 324 A CB -1.524 17.539 19.000 0.105 0.000 0.810 324 A HN 0.368 nan 8.150 nan 0.000 0.446 325 T N -6.344 108.333 114.554 0.204 0.000 3.023 325 T HA 0.404 4.726 4.350 -0.046 0.000 0.253 325 T C 0.070 174.996 174.700 0.377 0.000 1.038 325 T CA 0.091 62.406 62.100 0.358 0.000 0.962 325 T CB -0.018 69.016 68.868 0.277 0.000 1.018 325 T HN 0.261 nan 8.240 nan 0.000 0.521 326 F N 2.892 122.806 119.950 -0.060 0.000 2.883 326 F HA 0.372 4.871 4.527 -0.046 0.000 0.383 326 F C -2.885 172.750 175.800 -0.274 0.000 1.342 326 F CA -2.122 55.773 58.000 -0.175 0.000 1.150 326 F CB 1.403 40.369 39.000 -0.057 0.000 2.189 326 F HN -0.128 nan 8.300 nan 0.000 0.593 327 P HA 0.144 nan 4.420 nan 0.000 0.271 327 P C 0.429 177.524 177.300 -0.341 0.000 1.218 327 P CA 0.020 62.859 63.100 -0.434 0.000 0.780 327 P CB 1.590 32.974 31.700 -0.526 0.000 0.901 328 L N 1.833 122.971 121.223 -0.142 0.000 2.640 328 L HA 0.166 4.479 4.340 -0.046 0.000 0.230 328 L C 1.043 177.918 176.870 0.009 0.000 1.123 328 L CA 0.422 55.223 54.840 -0.065 0.000 0.900 328 L CB -0.547 41.509 42.059 -0.005 0.000 1.146 328 L HN 0.536 nan 8.230 nan 0.000 0.484 329 N N -1.332 117.363 118.700 -0.009 0.000 2.588 329 N HA 0.230 4.942 4.740 -0.046 0.000 0.298 329 N C 0.659 176.128 175.510 -0.068 0.000 1.718 329 N CA 0.095 53.143 53.050 -0.004 0.000 0.888 329 N CB 0.805 39.279 38.487 -0.021 0.000 1.389 329 N HN -0.023 nan 8.380 nan 0.000 0.491 330 A N 0.683 123.403 122.820 -0.166 0.000 2.251 330 A HA 0.079 4.371 4.320 -0.046 0.000 0.209 330 A C 1.868 179.212 177.584 -0.401 0.000 1.187 330 A CA 1.034 52.854 52.037 -0.362 0.000 0.823 330 A CB -0.554 18.097 19.000 -0.582 0.000 0.846 330 A HN 0.678 nan 8.150 nan 0.000 0.486 331 T N -2.590 111.789 114.554 -0.293 0.000 11.150 331 T HA -0.328 3.994 4.350 -0.046 0.000 0.417 331 T C 0.292 174.874 174.700 -0.196 0.000 1.460 331 T CA 2.240 64.247 62.100 -0.155 0.000 2.433 331 T CB -1.649 67.180 68.868 -0.064 0.000 2.893 331 T HN 0.526 nan 8.240 nan 0.000 1.015 332 M N 0.713 120.104 119.600 -0.348 0.000 2.326 332 M HA 0.674 5.126 4.480 -0.046 0.000 0.306 332 M C -1.607 174.439 176.300 -0.423 0.000 1.054 332 M CA -0.851 54.335 55.300 -0.190 0.000 0.922 332 M CB 2.399 35.027 32.600 0.046 0.000 1.632 332 M HN 0.267 nan 8.290 nan 0.000 0.436 333 Y N 1.333 121.642 120.300 0.016 0.000 2.425 333 Y HA 0.700 5.223 4.550 -0.046 0.000 0.344 333 Y C -0.577 175.243 175.900 -0.134 0.000 0.969 333 Y CA -0.991 57.107 58.100 -0.003 0.000 1.052 333 Y CB 1.967 40.437 38.460 0.017 0.000 1.215 333 Y HN 0.305 nan 8.280 nan 0.000 0.451 334 V N 3.443 123.303 119.914 -0.091 0.000 2.525 334 V HA 0.425 4.518 4.120 -0.046 0.000 0.299 334 V C -1.123 174.725 176.094 -0.410 0.000 1.034 334 V CA -0.830 61.219 62.300 -0.419 0.000 0.863 334 V CB 1.777 33.199 31.823 -0.669 0.000 0.999 334 V HN 0.688 nan 8.190 nan 0.000 0.423 335 D N 3.486 123.592 120.400 -0.490 0.000 2.498 335 D HA 0.590 5.202 4.640 -0.046 0.000 0.247 335 D C -1.079 174.797 176.300 -0.707 0.000 1.070 335 D CA -0.110 53.690 54.000 -0.333 0.000 0.842 335 D CB 2.378 43.188 40.800 0.016 0.000 1.361 335 D HN 0.263 nan 8.370 nan 0.000 0.484 336 F N 0.766 120.625 119.950 -0.152 0.000 2.458 336 F HA 0.487 4.986 4.527 -0.046 0.000 0.336 336 F C 0.933 176.642 175.800 -0.152 0.000 1.114 336 F CA -0.365 57.531 58.000 -0.174 0.000 0.987 336 F CB 2.014 40.910 39.000 -0.173 0.000 1.130 336 F HN 0.122 nan 8.300 nan 0.000 0.458 337 S N 1.228 116.896 115.700 -0.053 0.000 2.973 337 S HA 0.569 5.011 4.470 -0.046 0.000 0.317 337 S C -1.423 173.065 174.600 -0.187 0.000 1.196 337 S CA -0.572 57.560 58.200 -0.113 0.000 0.894 337 S CB 1.069 64.200 63.200 -0.114 0.000 1.292 337 S HN 0.626 nan 8.310 nan 0.000 0.614 338 H N 0.683 119.773 119.070 0.032 0.000 2.771 338 H HA 0.281 4.809 4.556 -0.046 0.000 0.367 338 H C 0.090 175.394 175.328 -0.039 0.000 1.172 338 H CA -0.103 55.988 56.048 0.071 0.000 1.186 338 H CB 1.393 31.221 29.762 0.110 0.000 1.790 338 H HN 0.780 nan 8.280 nan 0.000 0.556 339 D N 0.298 120.759 120.400 0.103 0.000 2.104 339 D HA -0.188 4.424 4.640 -0.046 0.000 0.194 339 D C 0.949 177.199 176.300 -0.084 0.000 0.994 339 D CA 1.262 55.259 54.000 -0.005 0.000 0.830 339 D CB -0.138 40.663 40.800 0.002 0.000 0.959 339 D HN 0.297 nan 8.370 nan 0.000 0.452 340 N N 0.172 118.768 118.700 -0.173 0.000 2.171 340 N HA -0.034 4.678 4.740 -0.046 0.000 0.184 340 N C 1.909 177.244 175.510 -0.291 0.000 1.021 340 N CA 0.989 53.709 53.050 -0.550 0.000 0.854 340 N CB -0.365 37.403 38.487 -1.198 0.000 0.994 340 N HN 0.143 nan 8.380 nan 0.000 0.426 341 S N 1.098 116.762 115.700 -0.060 0.000 2.382 341 S HA -0.010 4.433 4.470 -0.046 0.000 0.228 341 S C 1.998 176.511 174.600 -0.145 0.000 1.027 341 S CA 0.900 59.103 58.200 0.004 0.000 0.991 341 S CB -0.102 63.148 63.200 0.083 0.000 0.823 341 S HN 0.301 nan 8.310 nan 0.000 0.469 342 M N 0.453 119.905 119.600 -0.246 0.000 2.117 342 M HA -0.093 4.359 4.480 -0.046 0.000 0.262 342 M C 2.098 178.026 176.300 -0.620 0.000 1.065 342 M CA 1.081 56.029 55.300 -0.588 0.000 1.114 342 M CB -0.602 31.691 32.600 -0.511 0.000 1.361 342 M HN 0.149 nan 8.290 nan 0.000 0.408 343 V N -0.345 119.470 119.914 -0.164 0.000 2.287 343 V HA -0.287 3.806 4.120 -0.046 0.000 0.248 343 V C 2.349 178.598 176.094 0.259 0.000 1.053 343 V CA 2.241 64.650 62.300 0.180 0.000 1.027 343 V CB -0.762 31.211 31.823 0.250 0.000 0.646 343 V HN 0.435 nan 8.190 nan 0.000 0.447 344 S N -0.484 115.289 115.700 0.122 0.000 2.383 344 S HA -0.063 4.379 4.470 -0.046 0.000 0.227 344 S C 1.865 176.558 174.600 0.155 0.000 1.026 344 S CA 1.434 59.720 58.200 0.145 0.000 0.981 344 S CB -0.312 62.931 63.200 0.072 0.000 0.818 344 S HN 0.483 nan 8.310 nan 0.000 0.472 345 I N 0.817 121.389 120.570 0.003 0.000 2.163 345 I HA -0.206 3.937 4.170 -0.046 0.000 0.243 345 I C 1.849 178.082 176.117 0.194 0.000 1.085 345 I CA 1.316 62.626 61.300 0.018 0.000 1.347 345 I CB -0.408 37.448 38.000 -0.240 0.000 1.044 345 I HN 0.219 nan 8.210 nan 0.000 0.408 346 F N 0.153 120.249 119.950 0.243 0.000 2.171 346 F HA -0.184 4.315 4.527 -0.046 0.000 0.300 346 F C 2.200 178.077 175.800 0.128 0.000 1.090 346 F CA 1.215 59.356 58.000 0.235 0.000 1.293 346 F CB -1.339 37.862 39.000 0.334 0.000 1.013 346 F HN -0.026 nan 8.300 nan 0.000 0.486 347 F N 0.039 120.196 119.950 0.345 0.000 2.206 347 F HA 0.010 4.509 4.527 -0.046 0.000 0.298 347 F C 2.461 178.310 175.800 0.081 0.000 1.090 347 F CA 0.930 59.035 58.000 0.176 0.000 1.323 347 F CB -0.921 38.102 39.000 0.039 0.000 1.028 347 F HN -0.064 nan 8.300 nan 0.000 0.492 348 A N -0.175 122.818 122.820 0.288 0.000 1.972 348 A HA -0.137 4.155 4.320 -0.046 0.000 0.219 348 A C 2.065 179.769 177.584 0.200 0.000 1.169 348 A CA 1.253 53.445 52.037 0.259 0.000 0.635 348 A CB -0.989 18.188 19.000 0.295 0.000 0.810 348 A HN 0.415 nan 8.150 nan 0.000 0.446 349 L N -1.331 120.009 121.223 0.195 0.000 2.599 349 L HA 0.134 4.447 4.340 -0.046 0.000 0.230 349 L C 1.725 178.684 176.870 0.148 0.000 1.141 349 L CA 0.560 55.501 54.840 0.167 0.000 0.877 349 L CB -0.158 42.044 42.059 0.239 0.000 1.009 349 L HN 0.601 nan 8.230 nan 0.000 0.447 350 G N -0.237 108.614 108.800 0.085 0.000 2.159 350 G HA2 -0.299 3.633 3.960 -0.046 0.000 0.256 350 G HA3 -0.299 3.633 3.960 -0.046 0.000 0.256 350 G C 0.818 175.680 174.900 -0.063 0.000 0.977 350 G CA 0.354 45.463 45.100 0.014 0.000 0.652 350 G HN 0.326 nan 8.290 nan 0.000 0.531 351 L N -1.431 119.723 121.223 -0.115 0.000 2.376 351 L HA 0.116 4.429 4.340 -0.046 0.000 0.219 351 L C 1.688 178.098 176.870 -0.767 0.000 1.133 351 L CA 0.866 55.515 54.840 -0.318 0.000 0.816 351 L CB -0.109 41.705 42.059 -0.408 0.000 0.933 351 L HN 0.334 nan 8.230 nan 0.000 0.449 352 Y N -1.466 118.591 120.300 -0.406 0.000 2.751 352 Y HA 0.167 4.690 4.550 -0.045 0.000 0.289 352 Y C 1.237 176.898 175.900 -0.399 0.000 1.110 352 Y CA -0.447 57.366 58.100 -0.479 0.000 1.251 352 Y CB -0.403 37.529 38.460 -0.881 0.000 1.178 352 Y HN 0.034 nan 8.280 nan 0.000 0.540 353 N N -0.126 118.223 118.700 -0.586 0.000 2.461 353 N HA -0.000 4.712 4.740 -0.046 0.000 0.188 353 N C 1.855 177.082 175.510 -0.472 0.000 1.134 353 N CA 0.648 53.397 53.050 -0.502 0.000 0.878 353 N CB 0.146 38.317 38.487 -0.526 0.000 0.972 353 N HN 0.461 nan 8.380 nan 0.000 0.456 354 G N -1.401 107.154 108.800 -0.409 0.000 3.088 354 G HA2 -0.001 3.931 3.960 -0.046 0.000 0.217 354 G HA3 -0.001 3.931 3.960 -0.046 0.000 0.217 354 G C 0.166 175.083 174.900 0.028 0.000 1.159 354 G CA -0.039 45.042 45.100 -0.032 0.000 0.760 354 G HN 0.108 nan 8.290 nan 0.000 0.550 355 T N 1.927 116.502 114.554 0.035 0.000 2.744 355 T HA 0.363 4.685 4.350 -0.046 0.000 0.291 355 T C -0.238 174.471 174.700 0.014 0.000 0.957 355 T CA -0.379 61.753 62.100 0.054 0.000 1.002 355 T CB 1.918 70.850 68.868 0.106 0.000 0.919 355 T HN 0.045 nan 8.240 nan 0.000 0.468 356 E N 3.262 123.450 120.200 -0.020 0.000 2.345 356 E HA 0.264 4.587 4.350 -0.046 0.000 0.259 356 E C -2.266 174.265 176.600 -0.115 0.000 1.117 356 E CA -2.388 53.996 56.400 -0.027 0.000 0.913 356 E CB 0.370 30.063 29.700 -0.012 0.000 1.057 356 E HN 0.308 nan 8.360 nan 0.000 0.432 357 P HA -0.028 nan 4.420 nan 0.000 0.261 357 P C -0.455 176.738 177.300 -0.180 0.000 1.183 357 P CA -0.032 63.004 63.100 -0.108 0.000 0.761 357 P CB 0.212 31.977 31.700 0.110 0.000 0.785 358 L N 2.789 123.731 121.223 -0.468 0.000 2.559 358 L HA 0.004 4.317 4.340 -0.046 0.000 0.274 358 L C 1.122 178.060 176.870 0.114 0.000 1.205 358 L CA 0.787 55.508 54.840 -0.197 0.000 0.907 358 L CB -0.280 41.550 42.059 -0.380 0.000 1.153 358 L HN 0.355 nan 8.230 nan 0.000 0.490 359 S N 3.697 119.479 115.700 0.137 0.000 2.546 359 S HA 0.063 4.506 4.470 -0.046 0.000 0.290 359 S C 1.185 175.916 174.600 0.217 0.000 1.290 359 S CA -0.131 58.162 58.200 0.155 0.000 1.069 359 S CB 0.191 63.452 63.200 0.101 0.000 0.846 359 S HN 0.625 nan 8.310 nan 0.000 0.495 360 R N 2.246 122.841 120.500 0.158 0.000 2.334 360 R HA 0.092 4.404 4.340 -0.046 0.000 0.220 360 R C 1.236 177.714 176.300 0.297 0.000 0.917 360 R CA 0.810 57.008 56.100 0.163 0.000 1.073 360 R CB 0.072 30.392 30.300 0.034 0.000 1.056 360 R HN 0.848 nan 8.270 nan 0.000 0.506 361 T N -4.664 110.040 114.554 0.249 0.000 3.016 361 T HA 0.252 4.574 4.350 -0.046 0.000 0.271 361 T C 0.454 175.283 174.700 0.216 0.000 0.968 361 T CA -0.314 61.941 62.100 0.258 0.000 0.891 361 T CB 0.724 69.676 68.868 0.141 0.000 1.149 361 T HN -0.158 nan 8.240 nan 0.000 0.524 362 S N 0.804 116.585 115.700 0.136 0.000 2.548 362 S HA 0.693 5.135 4.470 -0.046 0.000 0.286 362 S C -0.571 173.856 174.600 -0.289 0.000 1.098 362 S CA -0.635 57.557 58.200 -0.013 0.000 0.930 362 S CB 2.237 65.412 63.200 -0.042 0.000 1.070 362 S HN 0.238 nan 8.310 nan 0.000 0.480 363 V N 3.068 122.714 119.914 -0.447 0.000 2.488 363 V HA 0.281 4.374 4.120 -0.046 0.000 0.277 363 V C 0.125 175.814 176.094 -0.675 0.000 1.046 363 V CA -0.096 61.573 62.300 -1.051 0.000 0.986 363 V CB 0.732 32.195 31.823 -0.599 0.000 0.989 363 V HN 0.803 nan 8.190 nan 0.000 0.475 364 E N 2.735 122.504 120.200 -0.718 0.000 2.195 364 E HA 0.464 4.786 4.350 -0.046 0.000 0.271 364 E C -0.396 176.091 176.600 -0.189 0.000 0.923 364 E CA -0.545 55.699 56.400 -0.260 0.000 0.790 364 E CB 1.984 31.632 29.700 -0.085 0.000 1.155 364 E HN 0.749 nan 8.360 nan 0.000 0.402 365 S N 0.776 116.389 115.700 -0.145 0.000 2.603 365 S HA 0.257 4.700 4.470 -0.046 0.000 0.268 365 S C 1.197 175.669 174.600 -0.213 0.000 1.317 365 S CA -0.199 57.911 58.200 -0.149 0.000 1.012 365 S CB 1.474 64.609 63.200 -0.108 0.000 0.926 365 S HN 0.666 nan 8.310 nan 0.000 0.539 366 A N 1.478 124.045 122.820 -0.423 0.000 2.084 366 A HA -0.133 4.159 4.320 -0.046 0.000 0.221 366 A C 2.061 179.386 177.584 -0.431 0.000 1.161 366 A CA 1.618 53.248 52.037 -0.678 0.000 0.653 366 A CB -0.747 17.197 19.000 -1.761 0.000 0.802 366 A HN 0.906 nan 8.150 nan 0.000 0.457 367 K N -0.360 119.878 120.400 -0.271 0.000 2.155 367 K HA -0.090 4.202 4.320 -0.046 0.000 0.203 367 K C 1.684 178.259 176.600 -0.041 0.000 1.052 367 K CA 1.426 57.658 56.287 -0.093 0.000 0.948 367 K CB -0.082 32.407 32.500 -0.018 0.000 0.728 367 K HN 0.670 nan 8.250 nan 0.000 0.448 368 E N 0.597 120.764 120.200 -0.054 0.000 2.285 368 E HA -0.043 4.280 4.350 -0.046 0.000 0.194 368 E C 1.081 177.671 176.600 -0.016 0.000 0.997 368 E CA 0.515 56.898 56.400 -0.028 0.000 0.845 368 E CB 0.157 29.832 29.700 -0.040 0.000 0.782 368 E HN 0.232 nan 8.360 nan 0.000 0.491 369 L N 1.046 122.251 121.223 -0.030 0.000 2.685 369 L HA 0.116 4.429 4.340 -0.046 0.000 0.233 369 L C -0.045 176.863 176.870 0.064 0.000 1.173 369 L CA -0.192 54.655 54.840 0.012 0.000 0.961 369 L CB -0.153 41.927 42.059 0.035 0.000 1.217 369 L HN 0.046 nan 8.230 nan 0.000 0.478 370 D N 1.325 121.758 120.400 0.056 0.000 2.837 370 D HA -0.205 4.407 4.640 -0.046 0.000 0.230 370 D C 1.156 177.576 176.300 0.201 0.000 1.152 370 D CA 1.140 55.213 54.000 0.122 0.000 0.736 370 D CB -0.862 40.023 40.800 0.142 0.000 1.084 370 D HN 0.659 nan 8.370 nan 0.000 0.429 371 G N -1.201 107.656 108.800 0.094 0.000 2.175 371 G HA2 -0.346 3.586 3.960 -0.046 0.000 0.244 371 G HA3 -0.346 3.586 3.960 -0.046 0.000 0.244 371 G C 0.051 175.010 174.900 0.099 0.000 0.982 371 G CA 0.182 45.375 45.100 0.155 0.000 0.641 371 G HN 0.740 nan 8.290 nan 0.000 0.527 372 Y N 2.490 122.718 120.300 -0.120 0.000 2.359 372 Y HA 0.540 5.062 4.550 -0.046 0.000 0.334 372 Y C 0.415 176.123 175.900 -0.320 0.000 1.058 372 Y CA -0.135 57.752 58.100 -0.356 0.000 1.244 372 Y CB 1.042 39.294 38.460 -0.347 0.000 1.187 372 Y HN 0.852 nan 8.280 nan 0.000 0.510 373 S N 3.388 118.361 115.700 -1.212 0.000 2.587 373 S HA 0.647 5.090 4.470 -0.046 0.000 0.269 373 S C 0.048 174.175 174.600 -0.788 0.000 1.154 373 S CA -0.540 57.015 58.200 -1.075 0.000 0.824 373 S CB 0.809 63.653 63.200 -0.594 0.000 1.118 373 S HN 1.000 nan 8.310 nan 0.000 0.462 374 A N 1.836 124.351 122.820 -0.507 0.000 1.898 374 A HA 0.037 4.329 4.320 -0.046 0.000 0.216 374 A C 2.273 179.786 177.584 -0.118 0.000 1.181 374 A CA 2.200 54.083 52.037 -0.257 0.000 0.620 374 A CB -1.493 17.400 19.000 -0.179 0.000 0.819 374 A HN 1.702 nan 8.150 nan 0.000 0.442 375 S N -2.200 113.495 115.700 -0.009 0.000 2.453 375 S HA -0.140 4.303 4.470 -0.046 0.000 0.231 375 S C 1.528 176.173 174.600 0.075 0.000 1.005 375 S CA 0.919 59.203 58.200 0.140 0.000 0.949 375 S CB -0.553 62.882 63.200 0.391 0.000 0.774 375 S HN 0.659 nan 8.310 nan 0.000 0.510 376 W N 1.088 122.257 121.300 -0.217 0.000 2.658 376 W HA 0.378 5.010 4.660 -0.046 0.000 0.263 376 W C 2.025 178.389 176.519 -0.258 0.000 1.274 376 W CA -0.447 56.725 57.345 -0.288 0.000 1.343 376 W CB -0.371 28.987 29.460 -0.170 0.000 1.106 376 W HN 0.187 nan 8.180 nan 0.000 0.615 377 V N -0.860 119.058 119.914 0.006 0.000 3.013 377 V HA 0.037 4.129 4.120 -0.046 0.000 0.238 377 V C 0.683 176.849 176.094 0.120 0.000 1.161 377 V CA 1.032 63.358 62.300 0.043 0.000 1.170 377 V CB 0.269 32.088 31.823 -0.007 0.000 0.917 377 V HN -0.188 nan 8.190 nan 0.000 0.478 378 V N -0.796 119.150 119.914 0.053 0.000 2.562 378 V HA 0.491 4.584 4.120 -0.046 0.000 0.274 378 V C -2.516 173.563 176.094 -0.025 0.000 1.075 378 V CA -1.831 60.499 62.300 0.049 0.000 1.204 378 V CB 0.186 32.040 31.823 0.052 0.000 1.478 378 V HN 0.243 nan 8.190 nan 0.000 0.622 379 P HA 0.216 nan 4.420 nan 0.000 0.273 379 P C -0.127 177.217 177.300 0.074 0.000 1.250 379 P CA -0.136 62.957 63.100 -0.011 0.000 0.793 379 P CB 0.734 32.431 31.700 -0.005 0.000 1.011 380 F N -0.041 119.987 119.950 0.131 0.000 2.602 380 F HA 0.263 4.762 4.527 -0.046 0.000 0.385 380 F C 2.012 177.870 175.800 0.096 0.000 1.063 380 F CA 1.653 59.715 58.000 0.105 0.000 1.233 380 F CB -1.353 37.762 39.000 0.192 0.000 1.067 380 F HN 0.712 nan 8.300 nan 0.000 0.564 381 G N 1.934 110.866 108.800 0.220 0.000 2.143 381 G HA2 -0.088 3.844 3.960 -0.046 0.000 0.249 381 G HA3 -0.088 3.844 3.960 -0.046 0.000 0.249 381 G C 0.385 175.286 174.900 0.003 0.000 0.981 381 G CA -0.180 44.986 45.100 0.111 0.000 0.665 381 G HN 1.109 nan 8.290 nan 0.000 0.528 382 A N 0.245 123.079 122.820 0.024 0.000 2.561 382 A HA 0.534 4.827 4.320 -0.046 0.000 0.234 382 A C 0.939 178.438 177.584 -0.143 0.000 1.055 382 A CA 1.342 53.352 52.037 -0.044 0.000 0.756 382 A CB 0.181 19.194 19.000 0.022 0.000 0.986 382 A HN 1.645 nan 8.150 nan 0.000 0.505 383 R N 0.875 121.218 120.500 -0.261 0.000 2.651 383 R HA 0.771 5.083 4.340 -0.046 0.000 0.278 383 R C -1.265 174.777 176.300 -0.430 0.000 1.010 383 R CA 0.014 55.915 56.100 -0.332 0.000 0.896 383 R CB 0.916 30.979 30.300 -0.395 0.000 1.211 383 R HN 1.206 nan 8.270 nan 0.000 0.456 384 A N 2.750 125.349 122.820 -0.369 0.000 2.355 384 A HA 0.719 5.012 4.320 -0.046 0.000 0.317 384 A C -1.594 175.663 177.584 -0.546 0.000 1.094 384 A CA -0.704 51.009 52.037 -0.540 0.000 0.764 384 A CB 0.996 19.788 19.000 -0.346 0.000 1.230 384 A HN 0.561 nan 8.150 nan 0.000 0.448 385 Y N 0.690 120.731 120.300 -0.432 0.000 2.335 385 Y HA 0.600 5.123 4.550 -0.046 0.000 0.338 385 Y C -0.865 174.724 175.900 -0.517 0.000 0.977 385 Y CA -1.481 56.458 58.100 -0.268 0.000 1.114 385 Y CB 1.200 39.697 38.460 0.063 0.000 1.182 385 Y HN 0.500 nan 8.280 nan 0.000 0.463 386 F N 2.087 122.178 119.950 0.235 0.000 2.375 386 F HA 0.449 4.948 4.527 -0.046 0.000 0.361 386 F C 0.201 176.057 175.800 0.094 0.000 1.117 386 F CA -1.038 57.042 58.000 0.133 0.000 1.037 386 F CB 1.109 40.196 39.000 0.145 0.000 1.192 386 F HN 0.393 nan 8.300 nan 0.000 0.452 387 E N 1.464 121.777 120.200 0.188 0.000 2.191 387 E HA 0.504 4.826 4.350 -0.046 0.000 0.274 387 E C -0.633 176.016 176.600 0.081 0.000 0.948 387 E CA -0.799 55.669 56.400 0.114 0.000 0.802 387 E CB 1.886 31.660 29.700 0.122 0.000 1.137 387 E HN 0.407 nan 8.360 nan 0.000 0.397 388 T N 3.036 117.629 114.554 0.065 0.000 2.895 388 T HA 0.574 4.896 4.350 -0.046 0.000 0.283 388 T C -0.139 174.585 174.700 0.040 0.000 1.014 388 T CA -0.664 61.464 62.100 0.046 0.000 1.037 388 T CB 0.648 69.546 68.868 0.052 0.000 1.006 388 T HN 0.437 nan 8.240 nan 0.000 0.468 389 M N 1.231 120.849 119.600 0.031 0.000 2.550 389 M HA 0.753 5.205 4.480 -0.046 0.000 0.292 389 M C -1.422 174.889 176.300 0.019 0.000 1.221 389 M CA -1.226 54.090 55.300 0.027 0.000 0.873 389 M CB 2.191 34.808 32.600 0.029 0.000 1.727 389 M HN 0.276 nan 8.290 nan 0.000 0.459 390 Q N 1.418 121.227 119.800 0.015 0.000 2.325 390 Q HA 0.595 4.908 4.340 -0.046 0.000 0.262 390 Q C -2.001 174.003 176.000 0.007 0.000 0.968 390 Q CA -0.075 55.735 55.803 0.011 0.000 0.877 390 Q CB 1.675 30.419 28.738 0.010 0.000 1.253 390 Q HN 0.893 nan 8.270 nan 0.000 0.448 391 c N 3.837 122.441 118.600 0.006 0.000 2.456 391 c HA 0.402 4.944 4.570 -0.046 0.000 0.325 391 c C 1.331 175.422 174.090 0.002 0.000 1.217 391 c CA -0.708 55.622 56.329 0.002 0.000 1.687 391 c CB 1.571 44.082 42.510 0.001 0.000 2.270 391 c HN 0.959 nan 8.230 nan 0.000 0.499 392 K N 1.241 121.640 120.400 -0.001 0.000 2.113 392 K HA -0.164 4.128 4.320 -0.046 0.000 0.208 392 K C 2.018 178.618 176.600 0.000 0.000 1.047 392 K CA 1.936 58.223 56.287 -0.001 0.000 0.928 392 K CB -0.193 32.305 32.500 -0.002 0.000 0.716 392 K HN 0.850 nan 8.250 nan 0.000 0.446 393 S N 0.673 116.373 115.700 -0.000 0.000 2.520 393 S HA -0.177 4.266 4.470 -0.046 0.000 0.249 393 S C 0.271 174.872 174.600 0.002 0.000 0.983 393 S CA 1.018 59.218 58.200 0.000 0.000 0.958 393 S CB -0.182 63.017 63.200 -0.001 0.000 0.750 393 S HN 0.334 nan 8.310 nan 0.000 0.527 394 E N -0.677 119.525 120.200 0.003 0.000 2.422 394 E HA 0.329 4.651 4.350 -0.046 0.000 0.289 394 E C 0.039 176.643 176.600 0.007 0.000 0.985 394 E CA -0.703 55.700 56.400 0.005 0.000 0.812 394 E CB 0.685 30.389 29.700 0.006 0.000 1.226 394 E HN -0.123 nan 8.360 nan 0.000 0.419 395 K N 1.807 122.211 120.400 0.008 0.000 2.057 395 K HA -0.006 4.286 4.320 -0.046 0.000 0.207 395 K C -0.067 176.540 176.600 0.012 0.000 1.049 395 K CA 1.081 57.373 56.287 0.009 0.000 0.931 395 K CB 0.000 32.505 32.500 0.009 0.000 0.714 395 K HN 0.555 nan 8.250 nan 0.000 0.440 396 E N 1.385 121.594 120.200 0.014 0.000 2.319 396 E HA 0.158 4.480 4.350 -0.046 0.000 0.268 396 E C -2.433 174.178 176.600 0.020 0.000 1.050 396 E CA -2.239 54.172 56.400 0.019 0.000 0.878 396 E CB 0.728 30.442 29.700 0.023 0.000 1.066 396 E HN -0.052 nan 8.360 nan 0.000 0.406 397 P HA 0.041 nan 4.420 nan 0.000 0.269 397 P C -0.841 176.474 177.300 0.024 0.000 1.209 397 P CA 0.325 63.440 63.100 0.025 0.000 0.776 397 P CB 0.507 32.227 31.700 0.033 0.000 0.876 398 L N 1.785 123.017 121.223 0.015 0.000 2.346 398 L HA 0.524 4.836 4.340 -0.046 0.000 0.274 398 L C -0.311 176.551 176.870 -0.013 0.000 1.007 398 L CA -1.112 53.729 54.840 0.002 0.000 0.818 398 L CB 2.032 44.090 42.059 -0.003 0.000 1.284 398 L HN 0.044 nan 8.230 nan 0.000 0.424 399 V N 2.801 122.679 119.914 -0.060 0.000 2.547 399 V HA 0.584 4.677 4.120 -0.046 0.000 0.299 399 V C -0.274 175.732 176.094 -0.148 0.000 1.040 399 V CA -0.589 61.636 62.300 -0.123 0.000 0.913 399 V CB 2.030 33.669 31.823 -0.306 0.000 0.992 399 V HN 0.723 nan 8.190 nan 0.000 0.449 400 R N 2.418 122.868 120.500 -0.083 0.000 2.651 400 R HA 0.792 5.105 4.340 -0.046 0.000 0.278 400 R C -1.207 175.087 176.300 -0.011 0.000 1.010 400 R CA -0.428 55.635 56.100 -0.062 0.000 0.896 400 R CB 2.028 32.321 30.300 -0.011 0.000 1.211 400 R HN 0.833 nan 8.270 nan 0.000 0.456 401 A N 4.689 127.488 122.820 -0.035 0.000 2.331 401 A HA 0.629 4.922 4.320 -0.046 0.000 0.320 401 A C -1.420 176.076 177.584 -0.145 0.000 1.138 401 A CA -0.679 51.322 52.037 -0.061 0.000 0.790 401 A CB 1.093 20.133 19.000 0.066 0.000 1.206 401 A HN 0.418 nan 8.150 nan 0.000 0.470 402 L N 3.131 124.214 121.223 -0.234 0.000 2.362 402 L HA 0.557 4.870 4.340 -0.046 0.000 0.275 402 L C -0.544 176.107 176.870 -0.364 0.000 0.998 402 L CA -0.107 54.618 54.840 -0.192 0.000 0.820 402 L CB 1.172 43.217 42.059 -0.023 0.000 1.270 402 L HN 0.638 nan 8.230 nan 0.000 0.415 403 I N 3.379 123.763 120.570 -0.310 0.000 2.411 403 I HA 0.269 4.411 4.170 -0.046 0.000 0.284 403 I C 0.003 175.974 176.117 -0.243 0.000 1.012 403 I CA -0.506 60.573 61.300 -0.369 0.000 1.119 403 I CB 0.976 38.730 38.000 -0.409 0.000 1.261 403 I HN 0.697 nan 8.210 nan 0.000 0.448 404 N N 4.694 123.240 118.700 -0.256 0.000 2.721 404 N HA -0.224 4.488 4.740 -0.046 0.000 0.249 404 N C -0.351 175.153 175.510 -0.010 0.000 1.072 404 N CA 0.749 53.765 53.050 -0.056 0.000 0.710 404 N CB -0.741 37.725 38.487 -0.036 0.000 0.993 404 N HN 0.752 nan 8.380 nan 0.000 0.547 405 D N -2.939 117.406 120.400 -0.093 0.000 2.911 405 D HA -0.216 4.396 4.640 -0.046 0.000 0.199 405 D C 0.372 176.637 176.300 -0.058 0.000 1.041 405 D CA 1.305 55.292 54.000 -0.021 0.000 1.013 405 D CB -0.736 40.099 40.800 0.059 0.000 1.093 405 D HN 0.697 nan 8.370 nan 0.000 0.431 406 R N 1.064 121.503 120.500 -0.102 0.000 2.308 406 R HA 0.423 4.735 4.340 -0.046 0.000 0.305 406 R C -0.245 176.018 176.300 -0.062 0.000 1.053 406 R CA -0.416 55.635 56.100 -0.081 0.000 0.957 406 R CB 0.970 31.224 30.300 -0.075 0.000 1.022 406 R HN -0.155 nan 8.270 nan 0.000 0.461 407 V N 5.719 125.611 119.914 -0.037 0.000 2.479 407 V HA 0.070 4.163 4.120 -0.046 0.000 0.281 407 V C -0.135 175.934 176.094 -0.042 0.000 1.031 407 V CA -0.066 62.210 62.300 -0.041 0.000 1.038 407 V CB 1.353 33.161 31.823 -0.025 0.000 0.981 407 V HN 0.511 nan 8.190 nan 0.000 0.478 408 V N 8.611 128.476 119.914 -0.081 0.000 2.293 408 V HA 0.300 4.393 4.120 -0.046 0.000 0.275 408 V C -2.202 173.835 176.094 -0.095 0.000 1.021 408 V CA -1.820 60.417 62.300 -0.105 0.000 0.815 408 V CB 1.460 33.153 31.823 -0.216 0.000 1.025 408 V HN 0.763 nan 8.190 nan 0.000 0.448 409 P HA 0.147 nan 4.420 nan 0.000 0.268 409 P C -0.162 177.077 177.300 -0.102 0.000 1.204 409 P CA 0.015 63.060 63.100 -0.093 0.000 0.768 409 P CB 0.525 32.163 31.700 -0.103 0.000 0.842 410 L N 3.755 124.918 121.223 -0.099 0.000 2.439 410 L HA 0.193 4.505 4.340 -0.046 0.000 0.269 410 L C 1.059 177.870 176.870 -0.097 0.000 1.179 410 L CA 0.003 54.836 54.840 -0.011 0.000 0.828 410 L CB 0.050 42.099 42.059 -0.016 0.000 1.106 410 L HN 0.451 nan 8.230 nan 0.000 0.467 411 H N 0.816 119.940 119.070 0.090 0.000 2.573 411 H HA 0.303 4.831 4.556 -0.046 0.000 0.351 411 H C 0.715 176.108 175.328 0.107 0.000 1.163 411 H CA 0.288 56.376 56.048 0.068 0.000 1.205 411 H CB 2.106 31.882 29.762 0.022 0.000 1.605 411 H HN 0.801 nan 8.280 nan 0.000 0.525 412 G N 0.519 109.416 108.800 0.163 0.000 2.157 412 G HA2 -0.256 3.676 3.960 -0.046 0.000 0.239 412 G HA3 -0.256 3.676 3.960 -0.046 0.000 0.239 412 G C 0.234 175.188 174.900 0.091 0.000 0.982 412 G CA 0.165 45.334 45.100 0.114 0.000 0.650 412 G HN 0.910 nan 8.290 nan 0.000 0.527 413 c N -1.944 116.711 118.600 0.092 0.000 3.323 413 c HA 0.771 5.314 4.570 -0.046 0.000 0.324 413 c C -0.251 173.865 174.090 0.044 0.000 1.428 413 c CA -0.872 55.508 56.329 0.086 0.000 1.368 413 c CB 1.674 44.281 42.510 0.162 0.000 1.731 413 c HN 0.318 nan 8.230 nan 0.000 0.455 414 D N 1.304 121.727 120.400 0.038 0.000 2.435 414 D HA 0.307 4.920 4.640 -0.046 0.000 0.230 414 D C -0.037 176.265 176.300 0.003 0.000 1.215 414 D CA 0.428 54.438 54.000 0.016 0.000 0.947 414 D CB 0.661 41.472 40.800 0.019 0.000 1.048 414 D HN 0.616 nan 8.370 nan 0.000 0.512 415 V N 3.789 123.691 119.914 -0.020 0.000 2.607 415 V HA 0.257 4.349 4.120 -0.046 0.000 0.289 415 V C 0.106 176.179 176.094 -0.034 0.000 1.053 415 V CA -0.547 61.730 62.300 -0.038 0.000 0.996 415 V CB 1.363 33.136 31.823 -0.083 0.000 0.995 415 V HN 0.601 nan 8.190 nan 0.000 0.476 416 D N 4.955 125.337 120.400 -0.030 0.000 2.506 416 D HA 0.180 4.793 4.640 -0.046 0.000 0.272 416 D C 0.825 177.109 176.300 -0.027 0.000 1.214 416 D CA -0.282 53.704 54.000 -0.023 0.000 1.067 416 D CB 0.513 41.303 40.800 -0.016 0.000 1.117 416 D HN 0.594 nan 8.370 nan 0.000 0.578 417 K N -0.467 119.921 120.400 -0.019 0.000 2.486 417 K HA 0.040 4.333 4.320 -0.046 0.000 0.194 417 K C 1.067 177.656 176.600 -0.018 0.000 1.033 417 K CA 0.555 56.832 56.287 -0.017 0.000 1.004 417 K CB -0.307 32.187 32.500 -0.011 0.000 0.798 417 K HN 0.393 nan 8.250 nan 0.000 0.495 418 L N 0.584 121.795 121.223 -0.021 0.000 2.628 418 L HA 0.249 4.562 4.340 -0.046 0.000 0.229 418 L C 0.754 177.606 176.870 -0.030 0.000 1.137 418 L CA 0.330 55.158 54.840 -0.020 0.000 0.909 418 L CB 0.279 42.328 42.059 -0.017 0.000 1.137 418 L HN 0.586 nan 8.230 nan 0.000 0.470 419 G N 0.842 109.618 108.800 -0.040 0.000 2.141 419 G HA2 -0.248 3.685 3.960 -0.046 0.000 0.242 419 G HA3 -0.248 3.685 3.960 -0.046 0.000 0.242 419 G C 0.232 175.090 174.900 -0.071 0.000 0.982 419 G CA -0.276 44.789 45.100 -0.057 0.000 0.662 419 G HN 0.379 nan 8.290 nan 0.000 0.527 420 R N -0.912 119.553 120.500 -0.059 0.000 2.540 420 R HA 0.732 5.044 4.340 -0.046 0.000 0.287 420 R C -0.274 175.994 176.300 -0.054 0.000 0.980 420 R CA -0.340 55.721 56.100 -0.066 0.000 0.966 420 R CB 1.570 31.844 30.300 -0.043 0.000 1.106 420 R HN 0.193 nan 8.270 nan 0.000 0.480 421 c N 0.994 119.555 118.600 -0.065 0.000 2.707 421 c HA 0.370 4.913 4.570 -0.046 0.000 0.313 421 c C -0.069 174.031 174.090 0.017 0.000 1.209 421 c CA -1.014 55.314 56.329 -0.001 0.000 1.635 421 c CB 1.936 44.489 42.510 0.072 0.000 2.206 421 c HN 0.727 nan 8.230 nan 0.000 0.485 422 K N 1.065 121.491 120.400 0.043 0.000 2.414 422 K HA 0.060 4.353 4.320 -0.046 0.000 0.272 422 K C 0.954 177.612 176.600 0.097 0.000 0.993 422 K CA -0.278 56.039 56.287 0.051 0.000 0.964 422 K CB 0.358 32.885 32.500 0.046 0.000 0.925 422 K HN 0.541 nan 8.250 nan 0.000 0.487 423 L N 3.402 124.679 121.223 0.091 0.000 1.990 423 L HA -0.262 4.051 4.340 -0.046 0.000 0.213 423 L C 1.402 178.366 176.870 0.157 0.000 1.072 423 L CA 2.009 56.936 54.840 0.144 0.000 0.755 423 L CB -0.491 41.627 42.059 0.098 0.000 0.889 423 L HN 0.623 nan 8.230 nan 0.000 0.432 424 N N -0.323 118.432 118.700 0.091 0.000 2.309 424 N HA -0.173 4.539 4.740 -0.046 0.000 0.182 424 N C 1.539 177.088 175.510 0.065 0.000 1.018 424 N CA 1.280 54.369 53.050 0.064 0.000 0.876 424 N CB -0.396 38.114 38.487 0.037 0.000 0.972 424 N HN 0.504 nan 8.380 nan 0.000 0.434 425 D N 0.333 120.785 120.400 0.086 0.000 2.097 425 D HA -0.145 4.467 4.640 -0.046 0.000 0.195 425 D C 1.744 178.119 176.300 0.126 0.000 0.989 425 D CA 0.587 54.638 54.000 0.085 0.000 0.827 425 D CB -0.263 40.586 40.800 0.082 0.000 0.966 425 D HN 0.088 nan 8.370 nan 0.000 0.456 426 F N 0.819 120.775 119.950 0.010 0.000 2.091 426 F HA -0.210 4.290 4.527 -0.046 0.000 0.299 426 F C 2.181 177.987 175.800 0.010 0.000 1.103 426 F CA 1.240 59.248 58.000 0.013 0.000 1.228 426 F CB -0.710 38.299 39.000 0.015 0.000 0.984 426 F HN -0.089 nan 8.300 nan 0.000 0.477 427 V N 0.645 120.466 119.914 -0.155 0.000 2.358 427 V HA -0.298 3.795 4.120 -0.046 0.000 0.246 427 V C 2.504 178.483 176.094 -0.191 0.000 1.047 427 V CA 2.210 64.346 62.300 -0.272 0.000 1.035 427 V CB -0.798 30.965 31.823 -0.100 0.000 0.658 427 V HN 0.342 nan 8.190 nan 0.000 0.452 428 K N 0.448 120.795 120.400 -0.088 0.000 2.103 428 K HA -0.162 4.130 4.320 -0.046 0.000 0.207 428 K C 2.066 178.629 176.600 -0.061 0.000 1.048 428 K CA 1.650 57.904 56.287 -0.056 0.000 0.930 428 K CB -0.567 31.924 32.500 -0.015 0.000 0.716 428 K HN 0.504 nan 8.250 nan 0.000 0.444 429 G N 0.781 109.538 108.800 -0.071 0.000 2.471 429 G HA2 -0.132 3.800 3.960 -0.046 0.000 0.219 429 G HA3 -0.132 3.800 3.960 -0.046 0.000 0.219 429 G C 1.008 175.863 174.900 -0.075 0.000 1.125 429 G CA 0.266 45.340 45.100 -0.043 0.000 0.775 429 G HN 0.243 nan 8.290 nan 0.000 0.548 430 L N 2.446 123.557 121.223 -0.187 0.000 2.777 430 L HA 0.084 4.397 4.340 -0.046 0.000 0.244 430 L C 2.506 179.351 176.870 -0.042 0.000 1.235 430 L CA 0.180 54.930 54.840 -0.150 0.000 1.062 430 L CB -0.107 41.764 42.059 -0.315 0.000 1.340 430 L HN 0.315 nan 8.230 nan 0.000 0.439 431 S N -0.863 114.838 115.700 0.002 0.000 2.400 431 S HA -0.263 4.180 4.470 -0.046 0.000 0.232 431 S C 1.603 176.248 174.600 0.074 0.000 1.025 431 S CA 0.767 58.980 58.200 0.023 0.000 0.993 431 S CB -0.484 62.739 63.200 0.038 0.000 0.808 431 S HN 0.723 nan 8.310 nan 0.000 0.478 432 W N 2.487 123.758 121.300 -0.047 0.000 2.378 432 W HA 0.094 4.727 4.660 -0.046 0.000 0.313 432 W C 2.690 179.182 176.519 -0.044 0.000 1.197 432 W CA 1.571 58.900 57.345 -0.027 0.000 1.304 432 W CB -0.765 28.687 29.460 -0.014 0.000 1.148 432 W HN 0.339 nan 8.180 nan 0.000 0.494 433 A N 0.665 123.554 122.820 0.115 0.000 1.902 433 A HA -0.197 4.095 4.320 -0.046 0.000 0.217 433 A C 1.997 179.441 177.584 -0.233 0.000 1.181 433 A CA 1.841 53.799 52.037 -0.131 0.000 0.623 433 A CB -0.822 18.193 19.000 0.024 0.000 0.818 433 A HN 0.410 nan 8.150 nan 0.000 0.443 434 R N 0.111 120.518 120.500 -0.156 0.000 2.152 434 R HA -0.093 4.219 4.340 -0.046 0.000 0.232 434 R C 2.080 178.277 176.300 -0.171 0.000 1.117 434 R CA 1.475 57.476 56.100 -0.165 0.000 0.981 434 R CB -0.273 29.957 30.300 -0.118 0.000 0.870 434 R HN 0.682 nan 8.270 nan 0.000 0.451 435 S N -1.193 114.399 115.700 -0.180 0.000 2.605 435 S HA 0.149 4.592 4.470 -0.046 0.000 0.217 435 S C 1.229 175.732 174.600 -0.161 0.000 0.958 435 S CA 0.300 58.421 58.200 -0.131 0.000 0.919 435 S CB 0.888 64.032 63.200 -0.093 0.000 0.780 435 S HN 0.468 nan 8.310 nan 0.000 0.507 436 G N 0.360 108.938 108.800 -0.370 0.000 2.157 436 G HA2 0.067 3.999 3.960 -0.046 0.000 0.248 436 G HA3 0.067 3.999 3.960 -0.046 0.000 0.248 436 G C 1.230 175.826 174.900 -0.507 0.000 0.979 436 G CA 0.282 45.104 45.100 -0.464 0.000 0.650 436 G HN 1.732 nan 8.290 nan 0.000 0.529 437 G N 0.611 108.846 108.800 -0.942 0.000 2.596 437 G HA2 -0.265 3.668 3.960 -0.046 0.000 0.295 437 G HA3 -0.265 3.668 3.960 -0.046 0.000 0.295 437 G C 0.555 175.122 174.900 -0.554 0.000 1.240 437 G CA 1.073 45.153 45.100 -1.701 0.000 0.985 437 G HN 2.171 nan 8.290 nan 0.000 0.555 438 N N -0.109 118.483 118.700 -0.180 0.000 2.380 438 N HA 0.174 4.886 4.740 -0.046 0.000 0.255 438 N C 1.277 176.832 175.510 0.075 0.000 1.158 438 N CA 0.257 53.349 53.050 0.071 0.000 0.878 438 N CB 0.146 38.758 38.487 0.207 0.000 1.138 438 N HN 0.752 nan 8.380 nan 0.000 0.509 439 W N 1.487 122.714 121.300 -0.122 0.000 2.350 439 W HA -0.079 4.553 4.660 -0.046 0.000 0.289 439 W C 1.506 178.003 176.519 -0.038 0.000 1.215 439 W CA 1.651 58.946 57.345 -0.085 0.000 1.236 439 W CB -0.218 29.212 29.460 -0.051 0.000 1.130 439 W HN 0.326 nan 8.180 nan 0.000 0.541 440 G N 0.944 109.831 108.800 0.145 0.000 2.475 440 G HA2 -0.329 3.604 3.960 -0.046 0.000 0.220 440 G HA3 -0.329 3.604 3.960 -0.046 0.000 0.220 440 G C 1.222 176.071 174.900 -0.084 0.000 1.125 440 G CA 1.029 46.179 45.100 0.083 0.000 0.755 440 G HN 0.260 nan 8.290 nan 0.000 0.565 441 E N 0.015 120.136 120.200 -0.133 0.000 2.396 441 E HA -0.095 4.228 4.350 -0.046 0.000 0.200 441 E C 2.424 178.805 176.600 -0.366 0.000 1.023 441 E CA 0.413 56.708 56.400 -0.174 0.000 0.857 441 E CB -0.596 29.043 29.700 -0.101 0.000 0.775 441 E HN 0.466 nan 8.360 nan 0.000 0.525 442 c N 0.394 118.546 118.600 -0.747 0.000 2.422 442 c HA -0.092 4.451 4.570 -0.046 0.000 0.279 442 c C 1.195 174.611 174.090 -1.124 0.000 1.305 442 c CA 0.360 55.966 56.329 -1.205 0.000 1.757 442 c CB -0.955 40.140 42.510 -2.359 0.000 1.962 442 c HN 0.133 nan 8.230 nan 0.000 0.499 443 F N 0.000 119.835 119.950 -0.191 0.000 2.286 443 F HA 0.000 4.500 4.527 -0.046 0.000 0.279 443 F CA 0.000 57.932 58.000 -0.114 0.000 1.383 443 F CB 0.000 38.941 39.000 -0.099 0.000 1.145 443 F HN 0.000 nan 8.300 nan 0.000 0.574