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 1v57_1_B DATA FIRST_RESID 2 DATA SEQUENCE ELPAPVKAIE KQGITIIKTF DAPGGMKGYL GKYQDMGVTI YLTPDGKHAI DATA SEQUENCE SGYMYNEKGE NLSNTLIEKE IYAPAGREMW QRMEQSHWLL DGKKDAPVIV DATA SEQUENCE YVFADPFCPY CKQFWQQARP WVDSGKVQLR TLLVGVIKPE SPATAAAILA DATA SEQUENCE SKDPAKTWQQ YEASGGKLKL NVPANVSTEQ MKVLSDNEKL MDDLGANVTP DATA SEQUENCE AIYYMSKENT LQQAVGLPDQ KTLNIIMGN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.600 176.600 0.000 0.000 1.382 2 E CA 0.000 56.401 56.400 0.001 0.000 0.976 2 E CB 0.000 29.708 29.700 0.013 0.000 0.812 3 L N 2.914 124.125 121.223 -0.020 0.000 2.439 3 L HA 0.403 4.743 4.340 -0.000 0.000 0.269 3 L C -2.013 174.813 176.870 -0.072 0.000 1.179 3 L CA -1.792 53.014 54.840 -0.056 0.000 0.828 3 L CB -0.019 41.960 42.059 -0.133 0.000 1.106 3 L HN -0.047 nan 8.230 nan 0.000 0.467 4 P HA 0.008 nan 4.420 nan 0.000 0.269 4 P C 0.154 177.392 177.300 -0.104 0.000 1.209 4 P CA -0.006 63.050 63.100 -0.074 0.000 0.776 4 P CB 0.877 32.542 31.700 -0.057 0.000 0.876 5 A N 5.828 128.598 122.820 -0.083 0.000 1.915 5 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 5 A C -0.429 177.094 177.584 -0.101 0.000 1.198 5 A CA 2.108 54.094 52.037 -0.086 0.000 0.647 5 A CB -2.522 16.431 19.000 -0.078 0.000 0.825 5 A HN 0.514 nan 8.150 nan 0.000 0.456 6 P HA -0.092 nan 4.420 nan 0.000 0.216 6 P C 1.505 178.729 177.300 -0.126 0.000 1.150 6 P CA 1.372 64.408 63.100 -0.107 0.000 0.837 6 P CB -0.125 31.518 31.700 -0.094 0.000 0.786 7 V N -0.017 119.784 119.914 -0.190 0.000 2.453 7 V HA -0.182 3.938 4.120 -0.000 0.000 0.247 7 V C 2.165 178.135 176.094 -0.206 0.000 1.048 7 V CA 1.614 63.746 62.300 -0.280 0.000 1.049 7 V CB -1.021 30.465 31.823 -0.563 0.000 0.672 7 V HN 0.147 nan 8.190 nan 0.000 0.457 8 K N 0.725 121.030 120.400 -0.158 0.000 2.097 8 K HA -0.094 4.226 4.320 -0.000 0.000 0.206 8 K C 2.325 178.877 176.600 -0.080 0.000 1.049 8 K CA 1.415 57.637 56.287 -0.108 0.000 0.933 8 K CB -0.398 32.052 32.500 -0.084 0.000 0.717 8 K HN 0.465 nan 8.250 nan 0.000 0.442 9 A N 1.541 124.314 122.820 -0.078 0.000 1.933 9 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 9 A C 2.093 179.647 177.584 -0.051 0.000 1.175 9 A CA 1.269 53.273 52.037 -0.056 0.000 0.628 9 A CB -0.553 18.416 19.000 -0.053 0.000 0.814 9 A HN 0.178 nan 8.150 nan 0.000 0.444 10 I N -0.584 119.944 120.570 -0.069 0.000 2.394 10 I HA -0.212 3.958 4.170 -0.000 0.000 0.251 10 I C 2.385 178.475 176.117 -0.045 0.000 1.136 10 I CA 1.171 62.434 61.300 -0.062 0.000 1.425 10 I CB -0.454 37.496 38.000 -0.084 0.000 1.079 10 I HN 0.423 nan 8.210 nan 0.000 0.425 11 E N 1.249 121.415 120.200 -0.056 0.000 2.118 11 E HA -0.243 4.107 4.350 -0.000 0.000 0.195 11 E C 1.905 178.505 176.600 -0.001 0.000 0.992 11 E CA 1.132 57.514 56.400 -0.029 0.000 0.804 11 E CB -0.067 29.607 29.700 -0.043 0.000 0.741 11 E HN 0.451 nan 8.360 nan 0.000 0.458 12 K N 0.442 120.836 120.400 -0.009 0.000 2.515 12 K HA -0.081 4.238 4.320 -0.000 0.000 0.196 12 K C 1.378 177.993 176.600 0.025 0.000 1.038 12 K CA 0.496 56.786 56.287 0.005 0.000 0.967 12 K CB 0.174 32.671 32.500 -0.006 0.000 0.780 12 K HN 0.034 nan 8.250 nan 0.000 0.483 13 Q N -0.259 119.558 119.800 0.028 0.000 2.247 13 Q HA 0.074 4.413 4.340 -0.000 0.000 0.205 13 Q C 0.561 176.649 176.000 0.147 0.000 0.896 13 Q CA 0.341 56.173 55.803 0.049 0.000 0.950 13 Q CB 0.961 29.694 28.738 -0.008 0.000 1.054 13 Q HN 0.483 nan 8.270 nan 0.000 0.482 14 G N 1.130 110.017 108.800 0.144 0.000 2.165 14 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.226 14 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.226 14 G C -0.064 174.984 174.900 0.247 0.000 1.035 14 G CA -0.299 44.923 45.100 0.202 0.000 0.744 14 G HN 0.321 nan 8.290 nan 0.000 0.501 15 I N 1.033 121.693 120.570 0.150 0.000 2.404 15 I HA 0.425 4.594 4.170 -0.000 0.000 0.293 15 I C 0.081 176.232 176.117 0.057 0.000 0.992 15 I CA -0.681 60.693 61.300 0.124 0.000 1.149 15 I CB 2.119 40.163 38.000 0.074 0.000 1.315 15 I HN 0.035 nan 8.210 nan 0.000 0.446 16 T N 6.788 121.372 114.554 0.051 0.000 2.758 16 T HA 0.510 4.860 4.350 -0.000 0.000 0.285 16 T C 0.122 174.840 174.700 0.030 0.000 0.981 16 T CA -0.364 61.752 62.100 0.028 0.000 0.965 16 T CB 0.750 69.630 68.868 0.020 0.000 0.927 16 T HN 0.262 nan 8.240 nan 0.000 0.448 17 I N 3.888 124.474 120.570 0.027 0.000 2.529 17 I HA 0.192 4.362 4.170 -0.000 0.000 0.284 17 I C 1.089 177.234 176.117 0.046 0.000 1.082 17 I CA -0.102 61.227 61.300 0.048 0.000 1.406 17 I CB 0.993 39.030 38.000 0.063 0.000 1.405 17 I HN 0.692 nan 8.210 nan 0.000 0.548 18 I N 5.107 125.707 120.570 0.050 0.000 2.729 18 I HA 0.014 4.184 4.170 -0.000 0.000 0.256 18 I C 0.640 176.781 176.117 0.041 0.000 1.115 18 I CA 0.679 61.998 61.300 0.031 0.000 1.446 18 I CB 0.170 38.174 38.000 0.008 0.000 1.176 18 I HN 0.654 nan 8.210 nan 0.000 0.446 19 K N -0.196 120.243 120.400 0.067 0.000 2.755 19 K HA 0.323 4.643 4.320 -0.000 0.000 0.294 19 K C -0.864 175.772 176.600 0.060 0.000 1.060 19 K CA -0.845 55.476 56.287 0.057 0.000 0.845 19 K CB 1.101 33.622 32.500 0.035 0.000 1.539 19 K HN -0.050 nan 8.250 nan 0.000 0.379 20 T N -1.214 113.318 114.554 -0.037 0.000 2.944 20 T HA 0.806 5.156 4.350 -0.000 0.000 0.284 20 T C -0.315 174.355 174.700 -0.050 0.000 1.010 20 T CA -0.643 61.306 62.100 -0.252 0.000 1.025 20 T CB 0.421 69.028 68.868 -0.436 0.000 1.079 20 T HN 0.661 nan 8.240 nan 0.000 0.516 21 F N -1.739 118.060 119.950 -0.252 0.000 2.693 21 F HA 0.657 5.184 4.527 -0.000 0.000 0.309 21 F C -1.603 174.122 175.800 -0.124 0.000 1.129 21 F CA -1.410 56.501 58.000 -0.148 0.000 0.948 21 F CB 0.582 39.517 39.000 -0.108 0.000 1.315 21 F HN 0.341 nan 8.300 nan 0.000 0.447 22 D N 2.000 122.464 120.400 0.106 0.000 2.308 22 D HA 0.572 5.211 4.640 -0.000 0.000 0.251 22 D C -0.294 176.096 176.300 0.150 0.000 1.127 22 D CA 0.389 54.406 54.000 0.029 0.000 0.876 22 D CB 1.660 42.487 40.800 0.046 0.000 1.176 22 D HN 0.944 nan 8.370 nan 0.000 0.446 23 A N 3.270 126.116 122.820 0.044 0.000 2.386 23 A HA 0.770 5.090 4.320 -0.000 0.000 0.308 23 A C -2.463 175.167 177.584 0.077 0.000 1.128 23 A CA -1.310 50.819 52.037 0.154 0.000 0.789 23 A CB 0.847 19.976 19.000 0.215 0.000 1.325 23 A HN 0.323 nan 8.150 nan 0.000 0.437 24 P HA 0.406 nan 4.420 nan 0.000 0.275 24 P C 0.872 178.178 177.300 0.009 0.000 1.266 24 P CA 1.211 64.327 63.100 0.026 0.000 0.793 24 P CB 0.421 32.129 31.700 0.014 0.000 1.074 25 G N -0.370 108.432 108.800 0.004 0.000 2.233 25 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.270 25 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.270 25 G C 0.884 175.787 174.900 0.005 0.000 1.011 25 G CA 0.785 45.885 45.100 0.001 0.000 0.762 25 G HN 1.102 nan 8.290 nan 0.000 0.511 26 G N -1.729 107.075 108.800 0.006 0.000 2.143 26 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.248 26 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.248 26 G C 0.382 175.286 174.900 0.008 0.000 0.991 26 G CA 1.008 46.111 45.100 0.005 0.000 0.689 26 G HN 1.018 nan 8.290 nan 0.000 0.522 27 M N -0.286 119.322 119.600 0.015 0.000 2.314 27 M HA 0.439 4.919 4.480 -0.000 0.000 0.342 27 M C 0.444 176.736 176.300 -0.013 0.000 1.171 27 M CA -0.346 54.973 55.300 0.032 0.000 1.098 27 M CB 1.554 34.200 32.600 0.076 0.000 1.559 27 M HN 0.125 nan 8.290 nan 0.000 0.459 28 K N 0.936 121.310 120.400 -0.042 0.000 2.206 28 K HA 0.577 4.897 4.320 -0.000 0.000 0.264 28 K C -0.468 175.898 176.600 -0.391 0.000 0.967 28 K CA -0.391 55.764 56.287 -0.219 0.000 0.844 28 K CB 1.439 33.828 32.500 -0.184 0.000 1.099 28 K HN 0.863 nan 8.250 nan 0.000 0.441 29 G N 2.488 110.758 108.800 -0.884 0.000 2.410 29 G HA2 0.460 4.420 3.960 -0.000 0.000 0.330 29 G HA3 0.460 4.420 3.960 -0.000 0.000 0.330 29 G C -1.624 172.422 174.900 -1.424 0.000 1.142 29 G CA -0.424 43.783 45.100 -1.489 0.000 0.902 29 G HN 0.511 nan 8.290 nan 0.000 0.491 30 Y N 0.022 119.932 120.300 -0.650 0.000 2.373 30 Y HA 0.427 4.976 4.550 -0.001 0.000 0.336 30 Y C -0.255 175.687 175.900 0.069 0.000 0.979 30 Y CA -0.833 57.152 58.100 -0.191 0.000 1.080 30 Y CB 2.387 40.746 38.460 -0.168 0.000 1.190 30 Y HN 0.515 nan 8.280 nan 0.000 0.446 31 L N 3.239 124.648 121.223 0.311 0.000 2.295 31 L HA 0.971 5.311 4.340 -0.000 0.000 0.285 31 L C 0.029 176.950 176.870 0.086 0.000 1.035 31 L CA 0.332 55.275 54.840 0.171 0.000 0.806 31 L CB 0.941 43.037 42.059 0.062 0.000 1.214 31 L HN 0.757 nan 8.230 nan 0.000 0.426 32 G N 3.591 112.415 108.800 0.040 0.000 2.782 32 G HA2 0.537 4.497 3.960 -0.000 0.000 0.304 32 G HA3 0.537 4.497 3.960 -0.000 0.000 0.304 32 G C -1.656 173.263 174.900 0.031 0.000 1.315 32 G CA -0.746 44.375 45.100 0.035 0.000 0.791 32 G HN 0.484 nan 8.290 nan 0.000 0.519 33 K N -0.813 119.619 120.400 0.054 0.000 2.469 33 K HA 0.471 4.790 4.320 -0.000 0.000 0.254 33 K C -2.164 174.521 176.600 0.141 0.000 0.939 33 K CA -0.758 55.578 56.287 0.082 0.000 0.812 33 K CB 3.025 35.554 32.500 0.049 0.000 1.301 33 K HN 0.499 nan 8.250 nan 0.000 0.433 34 Y N 2.123 122.441 120.300 0.030 0.000 2.326 34 Y HA 0.103 4.653 4.550 -0.000 0.000 0.329 34 Y C -0.525 175.400 175.900 0.041 0.000 0.973 34 Y CA -0.262 57.857 58.100 0.031 0.000 1.162 34 Y CB 1.159 39.641 38.460 0.036 0.000 1.147 34 Y HN 0.722 nan 8.280 nan 0.000 0.456 35 Q N 4.827 124.354 119.800 -0.454 0.000 2.435 35 Q HA -0.312 4.028 4.340 -0.000 0.000 0.312 35 Q C -0.140 175.793 176.000 -0.111 0.000 1.333 35 Q CA 1.354 56.951 55.803 -0.344 0.000 0.883 35 Q CB -0.952 27.495 28.738 -0.486 0.000 1.170 35 Q HN 0.958 nan 8.270 nan 0.000 0.443 36 D N -1.723 118.650 120.400 -0.045 0.000 3.076 36 D HA -0.196 4.444 4.640 -0.000 0.000 0.218 36 D C -0.649 175.705 176.300 0.090 0.000 1.156 36 D CA 1.803 55.816 54.000 0.022 0.000 0.921 36 D CB -0.405 40.403 40.800 0.012 0.000 1.113 36 D HN 0.531 nan 8.370 nan 0.000 0.418 37 M N -0.008 119.662 119.600 0.116 0.000 2.364 37 M HA 0.492 4.972 4.480 -0.000 0.000 0.334 37 M C 1.053 177.458 176.300 0.175 0.000 1.107 37 M CA -0.450 54.967 55.300 0.195 0.000 0.988 37 M CB 2.107 34.836 32.600 0.216 0.000 1.673 37 M HN 0.033 nan 8.290 nan 0.000 0.441 38 G N 1.922 110.817 108.800 0.159 0.000 2.380 38 G HA2 0.454 4.413 3.960 -0.000 0.000 0.242 38 G HA3 0.454 4.413 3.960 -0.000 0.000 0.242 38 G C -0.444 174.504 174.900 0.081 0.000 1.298 38 G CA -0.352 44.773 45.100 0.042 0.000 0.878 38 G HN 0.706 nan 8.290 nan 0.000 0.542 39 V N -0.488 119.441 119.914 0.025 0.000 3.114 39 V HA 0.944 5.064 4.120 -0.000 0.000 0.308 39 V C -0.180 175.869 176.094 -0.075 0.000 1.168 39 V CA -0.635 61.645 62.300 -0.034 0.000 1.015 39 V CB 1.795 33.610 31.823 -0.013 0.000 1.050 39 V HN 1.103 nan 8.190 nan 0.000 0.433 40 T N 0.440 114.899 114.554 -0.157 0.000 2.861 40 T HA 0.832 5.182 4.350 -0.000 0.000 0.287 40 T C -0.699 173.850 174.700 -0.251 0.000 1.003 40 T CA -0.444 61.565 62.100 -0.151 0.000 0.977 40 T CB 1.479 70.290 68.868 -0.096 0.000 0.996 40 T HN 0.763 nan 8.240 nan 0.000 0.448 41 I N 2.539 122.929 120.570 -0.301 0.000 2.474 41 I HA 0.449 4.619 4.170 -0.000 0.000 0.294 41 I C -1.229 174.628 176.117 -0.433 0.000 1.005 41 I CA -1.263 59.896 61.300 -0.236 0.000 1.113 41 I CB 1.834 39.767 38.000 -0.111 0.000 1.289 41 I HN 0.669 nan 8.210 nan 0.000 0.436 42 Y N 5.670 126.004 120.300 0.057 0.000 2.331 42 Y HA 0.436 4.986 4.550 -0.000 0.000 0.334 42 Y C -0.334 175.598 175.900 0.054 0.000 0.960 42 Y CA -0.834 57.288 58.100 0.038 0.000 1.130 42 Y CB 1.772 40.245 38.460 0.021 0.000 1.164 42 Y HN 0.362 nan 8.280 nan 0.000 0.458 43 L N 4.834 126.172 121.223 0.192 0.000 2.319 43 L HA 0.382 4.722 4.340 -0.000 0.000 0.280 43 L C 0.619 177.566 176.870 0.128 0.000 1.099 43 L CA -0.046 54.884 54.840 0.150 0.000 0.828 43 L CB 0.494 42.664 42.059 0.185 0.000 1.150 43 L HN 0.793 nan 8.230 nan 0.000 0.442 44 T N 2.579 117.205 114.554 0.120 0.000 2.748 44 T HA 0.254 4.603 4.350 -0.000 0.000 0.304 44 T C -1.806 172.940 174.700 0.077 0.000 1.041 44 T CA -1.048 61.109 62.100 0.096 0.000 1.033 44 T CB 0.407 69.335 68.868 0.101 0.000 0.995 44 T HN 0.529 nan 8.240 nan 0.000 0.536 45 P HA -0.141 nan 4.420 nan 0.000 0.215 45 P C 1.460 178.789 177.300 0.048 0.000 1.157 45 P CA 1.371 64.495 63.100 0.039 0.000 0.874 45 P CB -0.118 31.596 31.700 0.023 0.000 0.790 46 D N -1.513 118.927 120.400 0.067 0.000 2.309 46 D HA -0.115 4.525 4.640 -0.000 0.000 0.212 46 D C 1.506 177.852 176.300 0.076 0.000 0.968 46 D CA 1.347 55.396 54.000 0.082 0.000 0.882 46 D CB -0.946 39.934 40.800 0.133 0.000 0.918 46 D HN 0.274 nan 8.370 nan 0.000 0.503 47 G N 1.357 110.203 108.800 0.078 0.000 2.189 47 G HA2 -0.352 3.607 3.960 -0.000 0.000 0.267 47 G HA3 -0.352 3.607 3.960 -0.000 0.000 0.267 47 G C 0.929 175.841 174.900 0.021 0.000 0.975 47 G CA 0.638 45.768 45.100 0.050 0.000 0.644 47 G HN 0.489 nan 8.290 nan 0.000 0.537 48 K N -0.296 120.122 120.400 0.031 0.000 2.373 48 K HA 0.304 4.624 4.320 -0.000 0.000 0.202 48 K C 0.159 176.516 176.600 -0.405 0.000 1.025 48 K CA 0.044 56.244 56.287 -0.144 0.000 1.115 48 K CB 0.524 32.929 32.500 -0.157 0.000 0.858 48 K HN 0.631 nan 8.250 nan 0.000 0.525 49 H N -0.692 118.378 119.070 0.000 0.000 2.961 49 H HA 0.598 5.154 4.556 -0.000 0.000 0.371 49 H C -1.286 174.046 175.328 0.006 0.000 1.190 49 H CA -0.900 55.149 56.048 0.000 0.000 1.138 49 H CB 2.099 31.865 29.762 0.007 0.000 1.816 49 H HN 0.073 nan 8.280 nan 0.000 0.551 50 A N 1.890 124.781 122.820 0.119 0.000 2.486 50 A HA 0.689 5.009 4.320 -0.000 0.000 0.300 50 A C -1.297 176.334 177.584 0.079 0.000 1.048 50 A CA -0.590 51.490 52.037 0.072 0.000 0.696 50 A CB 0.991 19.980 19.000 -0.017 0.000 1.278 50 A HN 0.595 nan 8.150 nan 0.000 0.405 51 I N 1.469 122.103 120.570 0.107 0.000 2.389 51 I HA 0.371 4.541 4.170 -0.000 0.000 0.288 51 I C 0.343 176.523 176.117 0.105 0.000 0.999 51 I CA -0.468 60.897 61.300 0.109 0.000 1.129 51 I CB 2.104 40.186 38.000 0.137 0.000 1.288 51 I HN 0.533 nan 8.210 nan 0.000 0.444 52 S N 4.654 120.380 115.700 0.042 0.000 2.410 52 S HA 0.837 5.307 4.470 -0.000 0.000 0.304 52 S C -0.026 174.566 174.600 -0.013 0.000 1.095 52 S CA -0.022 58.171 58.200 -0.012 0.000 1.089 52 S CB 0.345 63.514 63.200 -0.052 0.000 0.968 52 S HN 0.971 nan 8.310 nan 0.000 0.480 53 G N 3.650 112.416 108.800 -0.056 0.000 2.356 53 G HA2 0.347 4.307 3.960 -0.000 0.000 0.281 53 G HA3 0.347 4.307 3.960 -0.000 0.000 0.281 53 G C -2.291 172.428 174.900 -0.301 0.000 1.246 53 G CA -0.650 44.374 45.100 -0.126 0.000 0.889 53 G HN 0.529 nan 8.290 nan 0.000 0.486 54 Y N 0.034 120.463 120.300 0.214 0.000 2.393 54 Y HA 0.729 5.279 4.550 -0.000 0.000 0.341 54 Y C 0.586 176.586 175.900 0.166 0.000 0.988 54 Y CA -0.706 57.509 58.100 0.191 0.000 1.078 54 Y CB 2.191 40.740 38.460 0.148 0.000 1.203 54 Y HN 0.571 nan 8.280 nan 0.000 0.453 55 M N 3.814 123.500 119.600 0.144 0.000 2.238 55 M HA 0.495 4.975 4.480 -0.000 0.000 0.350 55 M C -1.988 174.295 176.300 -0.029 0.000 1.138 55 M CA -0.397 54.906 55.300 0.005 0.000 1.040 55 M CB 0.805 33.249 32.600 -0.259 0.000 1.639 55 M HN 0.716 nan 8.290 nan 0.000 0.451 56 Y N 2.970 123.274 120.300 0.006 0.000 2.509 56 Y HA 0.440 4.990 4.550 -0.000 0.000 0.341 56 Y C 0.088 175.985 175.900 -0.005 0.000 1.038 56 Y CA -0.749 57.361 58.100 0.015 0.000 1.089 56 Y CB 1.412 39.883 38.460 0.018 0.000 1.241 56 Y HN 0.770 nan 8.280 nan 0.000 0.468 57 N N -0.478 118.305 118.700 0.138 0.000 2.604 57 N HA 0.213 4.953 4.740 -0.000 0.000 0.297 57 N C 0.291 175.850 175.510 0.082 0.000 1.266 57 N CA -0.609 52.488 53.050 0.078 0.000 0.961 57 N CB 0.392 38.905 38.487 0.042 0.000 1.166 57 N HN 0.652 nan 8.380 nan 0.000 0.601 58 E N -0.271 119.959 120.200 0.049 0.000 2.110 58 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 58 E C 0.850 177.475 176.600 0.041 0.000 0.988 58 E CA 1.103 57.526 56.400 0.038 0.000 0.804 58 E CB -0.129 29.585 29.700 0.023 0.000 0.745 58 E HN 0.536 nan 8.360 nan 0.000 0.458 59 K N -0.490 119.936 120.400 0.044 0.000 2.504 59 K HA -0.000 4.320 4.320 -0.000 0.000 0.195 59 K C 1.078 177.715 176.600 0.061 0.000 1.036 59 K CA 0.523 56.835 56.287 0.041 0.000 0.984 59 K CB 0.340 32.859 32.500 0.032 0.000 0.788 59 K HN 0.268 nan 8.250 nan 0.000 0.488 60 G N 2.142 111.001 108.800 0.097 0.000 2.157 60 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.239 60 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.239 60 G C -0.234 174.794 174.900 0.214 0.000 0.982 60 G CA -0.009 45.186 45.100 0.159 0.000 0.650 60 G HN 0.435 nan 8.290 nan 0.000 0.527 61 E N 0.565 120.835 120.200 0.116 0.000 2.316 61 E HA 0.259 4.608 4.350 -0.000 0.000 0.275 61 E C 0.075 176.604 176.600 -0.118 0.000 1.029 61 E CA -0.701 55.715 56.400 0.026 0.000 0.871 61 E CB 0.265 29.964 29.700 -0.001 0.000 1.022 61 E HN 0.160 nan 8.360 nan 0.000 0.418 62 N N 5.686 124.204 118.700 -0.303 0.000 2.508 62 N HA 0.012 4.752 4.740 -0.000 0.000 0.253 62 N C 0.909 176.245 175.510 -0.291 0.000 1.145 62 N CA 0.125 52.755 53.050 -0.700 0.000 0.973 62 N CB 0.206 38.322 38.487 -0.619 0.000 1.305 62 N HN 0.632 nan 8.380 nan 0.000 0.506 63 L N 1.445 122.544 121.223 -0.206 0.000 2.127 63 L HA -0.191 4.148 4.340 -0.000 0.000 0.211 63 L C 2.081 178.928 176.870 -0.037 0.000 1.089 63 L CA 0.842 55.636 54.840 -0.077 0.000 0.757 63 L CB -0.358 41.688 42.059 -0.023 0.000 0.899 63 L HN 0.413 nan 8.230 nan 0.000 0.434 64 S N 0.049 115.755 115.700 0.009 0.000 2.356 64 S HA -0.158 4.312 4.470 -0.000 0.000 0.223 64 S C 1.720 176.346 174.600 0.044 0.000 1.032 64 S CA 1.502 59.752 58.200 0.083 0.000 1.005 64 S CB -0.327 62.989 63.200 0.194 0.000 0.867 64 S HN 0.436 nan 8.310 nan 0.000 0.449 65 N N 1.124 119.860 118.700 0.060 0.000 2.120 65 N HA -0.058 4.682 4.740 -0.000 0.000 0.188 65 N C 1.802 177.310 175.510 -0.003 0.000 1.024 65 N CA 1.571 54.652 53.050 0.051 0.000 0.852 65 N CB -0.886 37.608 38.487 0.012 0.000 1.003 65 N HN 0.309 nan 8.380 nan 0.000 0.424 66 T N 0.952 115.482 114.554 -0.039 0.000 2.720 66 T HA -0.111 4.239 4.350 -0.000 0.000 0.268 66 T C 1.879 176.529 174.700 -0.083 0.000 1.037 66 T CA 0.745 62.815 62.100 -0.051 0.000 1.144 66 T CB -0.319 68.516 68.868 -0.055 0.000 0.864 66 T HN 0.121 nan 8.240 nan 0.000 0.444 67 L N 0.738 121.886 121.223 -0.124 0.000 2.027 67 L HA 0.125 4.465 4.340 -0.000 0.000 0.206 67 L C 2.152 178.890 176.870 -0.220 0.000 1.074 67 L CA 1.431 56.141 54.840 -0.216 0.000 0.745 67 L CB -0.495 41.342 42.059 -0.371 0.000 0.898 67 L HN 0.234 nan 8.230 nan 0.000 0.433 68 I N -0.362 120.098 120.570 -0.183 0.000 2.208 68 I HA -0.317 3.853 4.170 -0.000 0.000 0.245 68 I C 2.367 178.306 176.117 -0.297 0.000 1.097 68 I CA 1.625 62.785 61.300 -0.232 0.000 1.363 68 I CB -0.324 37.606 38.000 -0.116 0.000 1.051 68 I HN 0.369 nan 8.210 nan 0.000 0.413 69 E N 0.594 120.732 120.200 -0.103 0.000 2.047 69 E HA -0.268 4.082 4.350 -0.000 0.000 0.191 69 E C 2.173 178.739 176.600 -0.057 0.000 0.987 69 E CA 1.176 57.584 56.400 0.013 0.000 0.799 69 E CB -0.093 29.654 29.700 0.078 0.000 0.752 69 E HN 0.347 nan 8.360 nan 0.000 0.449 70 K N 0.654 121.002 120.400 -0.086 0.000 2.057 70 K HA -0.173 4.147 4.320 -0.000 0.000 0.206 70 K C 1.774 178.309 176.600 -0.108 0.000 1.050 70 K CA 1.237 57.474 56.287 -0.084 0.000 0.935 70 K CB 0.240 32.688 32.500 -0.087 0.000 0.715 70 K HN -0.038 nan 8.250 nan 0.000 0.439 71 E N 0.113 120.216 120.200 -0.162 0.000 2.190 71 E HA 0.001 4.351 4.350 -0.000 0.000 0.191 71 E C 1.994 178.485 176.600 -0.182 0.000 0.978 71 E CA 0.744 57.047 56.400 -0.162 0.000 0.839 71 E CB 0.260 29.848 29.700 -0.188 0.000 0.787 71 E HN 0.430 nan 8.360 nan 0.000 0.473 72 I N -1.131 119.259 120.570 -0.301 0.000 2.947 72 I HA -0.055 4.115 4.170 -0.000 0.000 0.263 72 I C 1.831 177.790 176.117 -0.264 0.000 1.130 72 I CA 0.400 61.475 61.300 -0.375 0.000 1.448 72 I CB 0.001 37.602 38.000 -0.664 0.000 1.222 72 I HN -0.001 nan 8.210 nan 0.000 0.453 73 Y N 0.594 120.875 120.300 -0.032 0.000 2.343 73 Y HA 0.208 4.758 4.550 -0.000 0.000 0.294 73 Y C 2.725 178.601 175.900 -0.041 0.000 1.122 73 Y CA 0.399 58.479 58.100 -0.034 0.000 1.173 73 Y CB -0.299 38.139 38.460 -0.037 0.000 1.077 73 Y HN 0.010 nan 8.280 nan 0.000 0.542 74 A N 1.176 124.047 122.820 0.085 0.000 1.892 74 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 74 A C -0.387 177.206 177.584 0.014 0.000 1.188 74 A CA 1.762 53.814 52.037 0.025 0.000 0.631 74 A CB -1.804 17.191 19.000 -0.008 0.000 0.822 74 A HN 0.258 nan 8.150 nan 0.000 0.447 75 P HA -0.192 nan 4.420 nan 0.000 0.212 75 P C 1.795 179.107 177.300 0.021 0.000 1.178 75 P CA 2.243 65.347 63.100 0.008 0.000 0.915 75 P CB -0.186 31.512 31.700 -0.004 0.000 0.788 76 A N -0.670 122.168 122.820 0.029 0.000 2.019 76 A HA -0.050 4.270 4.320 -0.000 0.000 0.219 76 A C 2.421 180.027 177.584 0.036 0.000 1.164 76 A CA 1.940 53.996 52.037 0.031 0.000 0.644 76 A CB -1.797 17.224 19.000 0.036 0.000 0.805 76 A HN 0.294 nan 8.150 nan 0.000 0.449 77 G N -0.226 108.596 108.800 0.037 0.000 2.433 77 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.216 77 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.216 77 G C 1.745 176.678 174.900 0.055 0.000 1.186 77 G CA 0.769 45.885 45.100 0.027 0.000 0.779 77 G HN 0.555 nan 8.290 nan 0.000 0.543 78 R N 0.316 120.840 120.500 0.040 0.000 2.096 78 R HA -0.050 4.290 4.340 -0.000 0.000 0.235 78 R C 2.416 178.790 176.300 0.124 0.000 1.127 78 R CA 1.358 57.508 56.100 0.083 0.000 0.968 78 R CB -0.263 30.065 30.300 0.047 0.000 0.861 78 R HN 0.458 nan 8.270 nan 0.000 0.440 79 E N 1.053 121.297 120.200 0.073 0.000 2.038 79 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 79 E C 1.875 178.503 176.600 0.046 0.000 1.000 79 E CA 1.505 57.936 56.400 0.052 0.000 0.803 79 E CB -0.009 29.708 29.700 0.028 0.000 0.750 79 E HN 0.044 nan 8.360 nan 0.000 0.448 80 M N -0.517 119.110 119.600 0.045 0.000 2.229 80 M HA -0.091 4.389 4.480 -0.000 0.000 0.264 80 M C 2.191 178.495 176.300 0.008 0.000 1.063 80 M CA 1.061 56.362 55.300 0.001 0.000 1.114 80 M CB -1.445 31.140 32.600 -0.025 0.000 1.387 80 M HN 0.414 nan 8.290 nan 0.000 0.420 81 W N 1.288 122.513 121.300 -0.125 0.000 2.363 81 W HA -0.286 4.374 4.660 -0.001 0.000 0.296 81 W C 2.111 178.536 176.519 -0.157 0.000 1.212 81 W CA 1.719 58.976 57.345 -0.147 0.000 1.260 81 W CB -0.126 29.311 29.460 -0.038 0.000 1.131 81 W HN 0.306 nan 8.180 nan 0.000 0.530 82 Q N 0.775 120.613 119.800 0.064 0.000 2.123 82 Q HA -0.156 4.184 4.340 -0.000 0.000 0.199 82 Q C 2.189 178.138 176.000 -0.084 0.000 0.966 82 Q CA 1.591 57.390 55.803 -0.007 0.000 0.845 82 Q CB -0.500 28.270 28.738 0.055 0.000 0.907 82 Q HN -0.040 nan 8.270 nan 0.000 0.439 83 R N -0.380 120.067 120.500 -0.087 0.000 2.096 83 R HA -0.027 4.312 4.340 -0.000 0.000 0.235 83 R C 2.212 178.418 176.300 -0.157 0.000 1.127 83 R CA 1.490 57.538 56.100 -0.087 0.000 0.968 83 R CB -0.613 29.650 30.300 -0.061 0.000 0.861 83 R HN 0.449 nan 8.270 nan 0.000 0.440 84 M N 0.303 119.688 119.600 -0.359 0.000 2.156 84 M HA -0.099 4.381 4.480 -0.000 0.000 0.264 84 M C 2.137 178.148 176.300 -0.483 0.000 1.067 84 M CA 1.250 56.191 55.300 -0.598 0.000 1.131 84 M CB -0.276 31.564 32.600 -1.266 0.000 1.368 84 M HN 0.001 nan 8.290 nan 0.000 0.416 85 E N 1.111 121.017 120.200 -0.491 0.000 2.118 85 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 85 E C 1.470 178.233 176.600 0.271 0.000 0.992 85 E CA 1.527 57.912 56.400 -0.026 0.000 0.804 85 E CB -0.053 29.596 29.700 -0.084 0.000 0.741 85 E HN 0.606 nan 8.360 nan 0.000 0.458 86 Q N 0.078 119.931 119.800 0.089 0.000 2.403 86 Q HA 0.093 4.432 4.340 -0.000 0.000 0.203 86 Q C 0.471 176.514 176.000 0.072 0.000 0.932 86 Q CA -0.165 55.687 55.803 0.081 0.000 0.945 86 Q CB 0.585 29.340 28.738 0.030 0.000 1.045 86 Q HN 0.004 nan 8.270 nan 0.000 0.511 87 S N -0.162 115.616 115.700 0.129 0.000 2.681 87 S HA 0.093 4.563 4.470 -0.000 0.000 0.270 87 S C -0.273 174.366 174.600 0.064 0.000 1.209 87 S CA -0.599 57.669 58.200 0.114 0.000 0.988 87 S CB 0.474 63.744 63.200 0.118 0.000 1.006 87 S HN 0.290 nan 8.310 nan 0.000 0.558 88 H N 1.994 121.033 119.070 -0.052 0.000 2.982 88 H HA 0.215 4.771 4.556 -0.000 0.000 0.261 88 H C -0.378 174.888 175.328 -0.103 0.000 1.603 88 H CA -0.562 55.387 56.048 -0.165 0.000 1.398 88 H CB -0.248 29.443 29.762 -0.118 0.000 1.693 88 H HN 0.462 nan 8.280 nan 0.000 0.535 89 W N 4.433 125.619 121.300 -0.190 0.000 2.509 89 W HA 0.484 5.144 4.660 -0.000 0.000 0.351 89 W C -1.585 174.803 176.519 -0.219 0.000 1.107 89 W CA -1.373 55.877 57.345 -0.160 0.000 1.264 89 W CB 0.544 29.959 29.460 -0.075 0.000 1.312 89 W HN 0.165 nan 8.180 nan 0.000 0.608 90 L N 3.173 124.501 121.223 0.176 0.000 2.295 90 L HA 0.327 4.667 4.340 -0.000 0.000 0.285 90 L C -0.081 176.984 176.870 0.324 0.000 1.035 90 L CA -1.184 53.723 54.840 0.113 0.000 0.806 90 L CB 1.317 43.388 42.059 0.020 0.000 1.214 90 L HN 0.279 nan 8.230 nan 0.000 0.426 91 L N 3.029 124.437 121.223 0.307 0.000 2.349 91 L HA 0.362 4.701 4.340 -0.000 0.000 0.275 91 L C -0.564 176.441 176.870 0.226 0.000 1.115 91 L CA 0.438 55.471 54.840 0.321 0.000 0.820 91 L CB 0.974 43.219 42.059 0.310 0.000 1.135 91 L HN 0.516 nan 8.230 nan 0.000 0.445 92 D N 3.936 124.444 120.400 0.180 0.000 2.358 92 D HA 0.645 5.285 4.640 -0.000 0.000 0.253 92 D C -0.210 176.142 176.300 0.087 0.000 1.288 92 D CA 0.796 54.902 54.000 0.178 0.000 0.950 92 D CB 0.772 41.722 40.800 0.250 0.000 1.197 92 D HN 0.960 nan 8.370 nan 0.000 0.550 93 G N 2.452 111.298 108.800 0.078 0.000 2.331 93 G HA2 -0.010 3.949 3.960 -0.000 0.000 0.479 93 G HA3 -0.010 3.949 3.960 -0.000 0.000 0.479 93 G C -1.119 173.808 174.900 0.046 0.000 1.262 93 G CA -1.096 44.028 45.100 0.040 0.000 1.029 93 G HN 0.314 nan 8.290 nan 0.000 0.487 94 K N 0.908 121.327 120.400 0.031 0.000 2.298 94 K HA 0.189 4.509 4.320 -0.000 0.000 0.280 94 K C 1.706 178.330 176.600 0.040 0.000 1.032 94 K CA 0.127 56.435 56.287 0.035 0.000 0.958 94 K CB 1.465 33.980 32.500 0.026 0.000 0.978 94 K HN 0.797 nan 8.250 nan 0.000 0.472 95 K N 0.914 121.347 120.400 0.055 0.000 2.360 95 K HA -0.142 4.178 4.320 -0.000 0.000 0.201 95 K C 0.397 177.029 176.600 0.053 0.000 1.046 95 K CA 1.631 57.961 56.287 0.072 0.000 0.945 95 K CB 0.119 32.671 32.500 0.086 0.000 0.750 95 K HN 0.441 nan 8.250 nan 0.000 0.464 96 D N 0.916 121.340 120.400 0.040 0.000 2.363 96 D HA 0.114 4.754 4.640 -0.000 0.000 0.214 96 D C 0.099 176.416 176.300 0.028 0.000 1.093 96 D CA -0.366 53.656 54.000 0.036 0.000 0.837 96 D CB 0.113 40.933 40.800 0.033 0.000 0.948 96 D HN 0.280 nan 8.370 nan 0.000 0.507 97 A N 2.506 125.339 122.820 0.021 0.000 2.566 97 A HA 0.199 4.519 4.320 -0.000 0.000 0.245 97 A C -0.817 176.779 177.584 0.020 0.000 1.056 97 A CA -0.693 51.355 52.037 0.018 0.000 0.757 97 A CB 0.344 19.348 19.000 0.007 0.000 0.979 97 A HN 0.103 nan 8.150 nan 0.000 0.508 98 P HA -0.073 nan 4.420 nan 0.000 0.217 98 P C 0.310 177.634 177.300 0.039 0.000 1.150 98 P CA 1.011 64.132 63.100 0.035 0.000 0.832 98 P CB -0.054 31.667 31.700 0.034 0.000 0.787 99 V N 2.039 121.969 119.914 0.027 0.000 2.383 99 V HA 0.219 4.338 4.120 -0.000 0.000 0.275 99 V C 0.663 176.767 176.094 0.016 0.000 1.036 99 V CA -0.472 61.844 62.300 0.027 0.000 0.889 99 V CB 1.106 32.923 31.823 -0.010 0.000 0.985 99 V HN -0.088 nan 8.190 nan 0.000 0.459 100 I N 5.393 126.011 120.570 0.080 0.000 2.354 100 I HA 0.514 4.684 4.170 -0.000 0.000 0.292 100 I C -0.653 175.517 176.117 0.088 0.000 0.989 100 I CA -0.627 60.670 61.300 -0.005 0.000 1.188 100 I CB 1.944 39.940 38.000 -0.006 0.000 1.342 100 I HN 0.273 nan 8.210 nan 0.000 0.457 101 V N 6.840 126.672 119.914 -0.138 0.000 2.525 101 V HA 0.348 4.467 4.120 -0.000 0.000 0.299 101 V C -0.901 175.047 176.094 -0.243 0.000 1.034 101 V CA -0.719 61.585 62.300 0.006 0.000 0.863 101 V CB 1.567 33.440 31.823 0.082 0.000 0.999 101 V HN 0.409 nan 8.190 nan 0.000 0.423 102 Y N 3.177 123.482 120.300 0.008 0.000 2.310 102 Y HA 0.676 5.226 4.550 -0.000 0.000 0.326 102 Y C 0.168 176.081 175.900 0.021 0.000 1.151 102 Y CA -0.555 57.463 58.100 -0.138 0.000 1.195 102 Y CB 1.892 40.184 38.460 -0.280 0.000 1.210 102 Y HN 0.375 nan 8.280 nan 0.000 0.483 103 V N 4.311 124.270 119.914 0.074 0.000 2.623 103 V HA 0.305 4.425 4.120 -0.000 0.000 0.304 103 V C -1.005 175.096 176.094 0.011 0.000 1.054 103 V CA -1.268 61.117 62.300 0.142 0.000 0.882 103 V CB 1.359 33.350 31.823 0.281 0.000 1.002 103 V HN 0.487 nan 8.190 nan 0.000 0.424 104 F N 3.357 123.440 119.950 0.222 0.000 2.404 104 F HA 0.760 5.287 4.527 -0.000 0.000 0.358 104 F C 0.652 176.546 175.800 0.156 0.000 1.120 104 F CA -0.058 58.038 58.000 0.161 0.000 1.144 104 F CB 1.492 40.593 39.000 0.169 0.000 1.133 104 F HN 0.618 nan 8.300 nan 0.000 0.495 105 A N 3.157 126.121 122.820 0.241 0.000 2.454 105 A HA 0.578 4.898 4.320 -0.000 0.000 0.302 105 A C -1.467 176.221 177.584 0.173 0.000 1.079 105 A CA -0.673 51.518 52.037 0.257 0.000 0.731 105 A CB 1.612 20.841 19.000 0.381 0.000 1.299 105 A HN 0.603 nan 8.150 nan 0.000 0.413 106 D N 0.840 121.388 120.400 0.248 0.000 2.340 106 D HA 0.474 5.113 4.640 -0.000 0.000 0.240 106 D C -2.053 174.408 176.300 0.269 0.000 1.001 106 D CA -1.688 52.434 54.000 0.203 0.000 0.888 106 D CB 2.525 43.451 40.800 0.210 0.000 1.310 106 D HN 0.074 nan 8.370 nan 0.000 0.474 107 P HA 0.016 nan 4.420 nan 0.000 0.218 107 P C -0.106 177.095 177.300 -0.164 0.000 1.149 107 P CA 0.924 64.001 63.100 -0.038 0.000 0.817 107 P CB 0.070 31.503 31.700 -0.445 0.000 0.785 108 F N -0.492 119.601 119.950 0.238 0.000 2.344 108 F HA 0.337 4.863 4.527 -0.000 0.000 0.344 108 F C 0.206 176.084 175.800 0.131 0.000 1.140 108 F CA -0.725 57.376 58.000 0.169 0.000 1.256 108 F CB 0.374 39.443 39.000 0.116 0.000 1.573 108 F HN -0.094 nan 8.300 nan 0.000 0.547 109 C N 4.257 123.691 119.300 0.223 0.000 2.919 109 C HA 0.390 4.850 4.460 -0.000 0.000 0.337 109 C C -1.770 173.298 174.990 0.130 0.000 1.039 109 C CA -1.861 57.261 59.018 0.173 0.000 1.373 109 C CB 0.569 28.442 27.740 0.221 0.000 1.843 109 C HN 0.435 nan 8.230 nan 0.000 0.493 110 P HA -0.163 nan 4.420 nan 0.000 0.216 110 P C 0.933 178.340 177.300 0.178 0.000 1.157 110 P CA 1.827 64.939 63.100 0.019 0.000 0.880 110 P CB -0.053 31.561 31.700 -0.143 0.000 0.791 111 Y N -1.592 118.789 120.300 0.134 0.000 2.439 111 Y HA -0.114 4.436 4.550 -0.000 0.000 0.292 111 Y C 2.499 178.535 175.900 0.226 0.000 1.130 111 Y CA -0.534 57.660 58.100 0.157 0.000 1.254 111 Y CB -1.692 36.842 38.460 0.124 0.000 1.000 111 Y HN 0.053 nan 8.280 nan 0.000 0.554 112 C N -0.011 119.519 119.300 0.382 0.000 2.446 112 C HA -0.167 4.292 4.460 -0.000 0.000 0.277 112 C C 2.623 177.848 174.990 0.393 0.000 1.275 112 C CA 0.943 60.206 59.018 0.409 0.000 1.727 112 C CB -0.762 27.212 27.740 0.391 0.000 2.010 112 C HN 0.489 nan 8.230 nan 0.000 0.486 113 K N 0.389 120.942 120.400 0.256 0.000 2.057 113 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 113 K C 2.173 178.946 176.600 0.288 0.000 1.050 113 K CA 1.239 57.624 56.287 0.164 0.000 0.935 113 K CB -0.258 32.247 32.500 0.008 0.000 0.715 113 K HN 0.596 nan 8.250 nan 0.000 0.439 114 Q N -0.155 119.824 119.800 0.298 0.000 2.119 114 Q HA -0.148 4.191 4.340 -0.000 0.000 0.201 114 Q C 1.951 178.117 176.000 0.276 0.000 0.972 114 Q CA 1.304 57.271 55.803 0.273 0.000 0.847 114 Q CB -0.133 28.773 28.738 0.280 0.000 0.903 114 Q HN 0.254 nan 8.270 nan 0.000 0.433 115 F N -0.209 119.856 119.950 0.191 0.000 2.186 115 F HA -0.181 4.346 4.527 -0.000 0.000 0.299 115 F C 1.825 177.725 175.800 0.166 0.000 1.090 115 F CA 1.096 59.178 58.000 0.138 0.000 1.307 115 F CB -0.406 38.675 39.000 0.134 0.000 1.019 115 F HN 0.166 nan 8.300 nan 0.000 0.489 116 W N 1.451 122.708 121.300 -0.072 0.000 2.338 116 W HA -0.265 4.395 4.660 -0.000 0.000 0.304 116 W C 2.538 178.951 176.519 -0.176 0.000 1.212 116 W CA 2.222 59.468 57.345 -0.166 0.000 1.264 116 W CB -0.619 28.807 29.460 -0.056 0.000 1.142 116 W HN 0.196 nan 8.180 nan 0.000 0.512 117 Q N 0.548 120.422 119.800 0.123 0.000 2.046 117 Q HA -0.243 4.096 4.340 -0.000 0.000 0.200 117 Q C 2.236 178.121 176.000 -0.192 0.000 0.975 117 Q CA 2.458 58.234 55.803 -0.045 0.000 0.836 117 Q CB -0.759 28.086 28.738 0.177 0.000 0.896 117 Q HN 0.502 nan 8.270 nan 0.000 0.428 118 Q N -0.704 119.022 119.800 -0.124 0.000 2.152 118 Q HA -0.163 4.177 4.340 -0.000 0.000 0.206 118 Q C 1.892 177.844 176.000 -0.080 0.000 0.985 118 Q CA 1.483 57.242 55.803 -0.072 0.000 0.863 118 Q CB -0.293 28.435 28.738 -0.016 0.000 0.904 118 Q HN 0.520 nan 8.270 nan 0.000 0.422 119 A N 0.657 123.269 122.820 -0.348 0.000 2.119 119 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 119 A C 1.748 179.243 177.584 -0.148 0.000 1.153 119 A CA 0.380 52.267 52.037 -0.250 0.000 0.692 119 A CB -0.133 18.531 19.000 -0.559 0.000 0.799 119 A HN 0.109 nan 8.150 nan 0.000 0.458 120 R N 0.219 120.507 120.500 -0.354 0.000 2.133 120 R HA -0.180 4.160 4.340 -0.000 0.000 0.245 120 R C -0.524 175.651 176.300 -0.209 0.000 1.137 120 R CA 2.131 58.016 56.100 -0.357 0.000 0.947 120 R CB -2.432 27.628 30.300 -0.400 0.000 0.865 120 R HN 0.379 nan 8.270 nan 0.000 0.437 121 P HA -0.191 nan 4.420 nan 0.000 0.216 121 P C 1.346 178.442 177.300 -0.340 0.000 1.154 121 P CA 1.282 64.153 63.100 -0.383 0.000 0.865 121 P CB -0.264 31.010 31.700 -0.710 0.000 0.789 122 W N -1.263 119.944 121.300 -0.155 0.000 2.443 122 W HA -0.010 4.650 4.660 -0.000 0.000 0.296 122 W C 2.043 178.485 176.519 -0.128 0.000 1.202 122 W CA 0.527 57.796 57.345 -0.127 0.000 1.312 122 W CB -1.053 28.331 29.460 -0.126 0.000 1.120 122 W HN -0.220 nan 8.180 nan 0.000 0.536 123 V N 0.869 120.827 119.914 0.072 0.000 2.358 123 V HA -0.255 3.864 4.120 -0.000 0.000 0.246 123 V C 1.511 177.582 176.094 -0.038 0.000 1.047 123 V CA 1.966 64.254 62.300 -0.020 0.000 1.035 123 V CB -0.844 30.910 31.823 -0.116 0.000 0.658 123 V HN -0.042 nan 8.190 nan 0.000 0.452 124 D N 0.142 120.496 120.400 -0.077 0.000 2.378 124 D HA -0.035 4.605 4.640 -0.000 0.000 0.227 124 D C 1.980 178.245 176.300 -0.058 0.000 1.012 124 D CA 1.230 55.187 54.000 -0.071 0.000 0.905 124 D CB 0.103 40.844 40.800 -0.098 0.000 0.895 124 D HN 0.636 nan 8.370 nan 0.000 0.532 125 S N -1.665 114.004 115.700 -0.053 0.000 2.559 125 S HA 0.355 4.824 4.470 -0.000 0.000 0.226 125 S C 1.637 176.229 174.600 -0.013 0.000 1.000 125 S CA 0.314 58.484 58.200 -0.048 0.000 0.948 125 S CB 0.749 63.898 63.200 -0.086 0.000 0.870 125 S HN 0.181 nan 8.310 nan 0.000 0.497 126 G N 1.880 110.682 108.800 0.003 0.000 2.148 126 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.254 126 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.254 126 G C 0.727 175.647 174.900 0.033 0.000 0.981 126 G CA 0.637 45.747 45.100 0.016 0.000 0.670 126 G HN 0.551 nan 8.290 nan 0.000 0.528 127 K N -1.038 119.398 120.400 0.061 0.000 2.137 127 K HA 0.354 4.674 4.320 -0.000 0.000 0.202 127 K C 0.832 177.481 176.600 0.081 0.000 1.052 127 K CA 1.214 57.559 56.287 0.096 0.000 0.961 127 K CB 0.521 33.134 32.500 0.189 0.000 0.741 127 K HN 0.317 nan 8.250 nan 0.000 0.452 128 V N 1.762 121.721 119.914 0.076 0.000 2.876 128 V HA 0.174 4.294 4.120 -0.000 0.000 0.312 128 V C -1.174 174.912 176.094 -0.014 0.000 1.085 128 V CA -1.042 61.267 62.300 0.015 0.000 0.945 128 V CB 1.842 33.654 31.823 -0.018 0.000 1.017 128 V HN 0.200 nan 8.190 nan 0.000 0.428 129 Q N 3.728 123.497 119.800 -0.053 0.000 2.340 129 Q HA 0.781 5.121 4.340 -0.000 0.000 0.268 129 Q C -1.721 174.200 176.000 -0.132 0.000 1.031 129 Q CA -0.762 54.996 55.803 -0.074 0.000 0.804 129 Q CB 2.427 31.115 28.738 -0.082 0.000 1.286 129 Q HN 0.612 nan 8.270 nan 0.000 0.448 130 L N 2.889 124.061 121.223 -0.085 0.000 2.289 130 L HA 0.560 4.900 4.340 -0.000 0.000 0.285 130 L C -0.055 176.737 176.870 -0.130 0.000 1.049 130 L CA -0.749 54.043 54.840 -0.080 0.000 0.804 130 L CB 1.274 43.365 42.059 0.053 0.000 1.195 130 L HN 0.614 nan 8.230 nan 0.000 0.428 131 R N 1.938 122.242 120.500 -0.327 0.000 2.320 131 R HA 0.345 4.684 4.340 -0.000 0.000 0.319 131 R C -0.869 175.359 176.300 -0.119 0.000 0.969 131 R CA -0.508 55.367 56.100 -0.375 0.000 0.857 131 R CB 1.553 31.091 30.300 -1.271 0.000 1.160 131 R HN 0.493 nan 8.270 nan 0.000 0.491 132 T N 4.482 119.062 114.554 0.044 0.000 2.771 132 T HA 0.294 4.643 4.350 -0.000 0.000 0.291 132 T C 0.219 174.875 174.700 -0.073 0.000 0.954 132 T CA -0.337 61.747 62.100 -0.027 0.000 1.045 132 T CB 0.675 69.473 68.868 -0.117 0.000 0.917 132 T HN 0.278 nan 8.240 nan 0.000 0.484 133 L N 4.751 125.880 121.223 -0.157 0.000 2.283 133 L HA 0.411 4.750 4.340 -0.000 0.000 0.281 133 L C 0.063 176.879 176.870 -0.090 0.000 1.033 133 L CA -0.615 54.141 54.840 -0.139 0.000 0.848 133 L CB 0.507 42.333 42.059 -0.390 0.000 1.226 133 L HN 0.420 nan 8.230 nan 0.000 0.429 134 L N 4.264 125.403 121.223 -0.139 0.000 2.426 134 L HA 0.394 4.734 4.340 -0.000 0.000 0.271 134 L C 0.107 176.968 176.870 -0.015 0.000 1.169 134 L CA -0.257 54.477 54.840 -0.178 0.000 0.836 134 L CB 1.122 42.999 42.059 -0.303 0.000 1.112 134 L HN 0.394 nan 8.230 nan 0.000 0.465 135 V N -0.745 119.181 119.914 0.020 0.000 3.078 135 V HA 0.872 4.992 4.120 -0.000 0.000 0.311 135 V C -0.152 175.976 176.094 0.056 0.000 1.138 135 V CA -0.607 61.734 62.300 0.068 0.000 1.007 135 V CB 1.815 33.716 31.823 0.130 0.000 1.045 135 V HN 0.756 nan 8.190 nan 0.000 0.432 136 G N 0.553 109.388 108.800 0.058 0.000 3.378 136 G HA2 0.588 4.548 3.960 -0.000 0.000 0.332 136 G HA3 0.588 4.548 3.960 -0.000 0.000 0.332 136 G C 0.012 174.957 174.900 0.076 0.000 1.490 136 G CA 0.192 45.339 45.100 0.077 0.000 1.068 136 G HN 1.844 nan 8.290 nan 0.000 0.492 137 V N -0.383 119.587 119.914 0.092 0.000 3.380 137 V HA 0.293 4.413 4.120 -0.000 0.000 0.277 137 V C 1.445 177.584 176.094 0.075 0.000 1.590 137 V CA 0.096 62.438 62.300 0.070 0.000 1.019 137 V CB -0.449 31.407 31.823 0.055 0.000 0.828 137 V HN 0.364 nan 8.190 nan 0.000 0.427 138 I N 0.384 121.021 120.570 0.112 0.000 2.339 138 I HA 0.267 4.437 4.170 -0.000 0.000 0.245 138 I C 1.113 177.271 176.117 0.068 0.000 1.096 138 I CA 1.200 62.562 61.300 0.103 0.000 1.408 138 I CB -0.546 37.545 38.000 0.153 0.000 1.092 138 I HN 0.315 nan 8.210 nan 0.000 0.423 139 K N 0.053 120.497 120.400 0.073 0.000 2.350 139 K HA 0.368 4.688 4.320 -0.000 0.000 0.241 139 K C -1.851 174.722 176.600 -0.044 0.000 0.994 139 K CA -1.950 54.309 56.287 -0.047 0.000 0.839 139 K CB 0.849 33.198 32.500 -0.251 0.000 1.244 139 K HN -0.324 nan 8.250 nan 0.000 0.443 140 P HA -0.184 nan 4.420 nan 0.000 0.216 140 P C 0.835 178.116 177.300 -0.031 0.000 1.150 140 P CA 1.417 64.485 63.100 -0.054 0.000 0.843 140 P CB 0.444 32.102 31.700 -0.071 0.000 0.787 141 E N -1.094 119.057 120.200 -0.081 0.000 2.478 141 E HA -0.005 4.345 4.350 -0.000 0.000 0.194 141 E C 1.714 178.470 176.600 0.260 0.000 1.045 141 E CA 0.429 56.854 56.400 0.042 0.000 0.868 141 E CB -0.777 28.914 29.700 -0.015 0.000 0.885 141 E HN -0.032 nan 8.360 nan 0.000 0.505 142 S N 1.441 117.308 115.700 0.279 0.000 2.372 142 S HA -0.138 4.332 4.470 -0.000 0.000 0.227 142 S C -0.893 173.818 174.600 0.185 0.000 1.044 142 S CA 1.737 60.159 58.200 0.370 0.000 1.050 142 S CB -1.078 62.294 63.200 0.287 0.000 0.901 142 S HN 0.385 nan 8.310 nan 0.000 0.447 143 P HA -0.037 nan 4.420 nan 0.000 0.215 143 P C 1.504 178.833 177.300 0.048 0.000 1.157 143 P CA 1.530 64.667 63.100 0.060 0.000 0.868 143 P CB -0.134 31.591 31.700 0.042 0.000 0.788 144 A N -1.130 121.729 122.820 0.066 0.000 1.930 144 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 144 A C 2.231 179.847 177.584 0.053 0.000 1.175 144 A CA 2.316 54.385 52.037 0.053 0.000 0.627 144 A CB -1.865 17.172 19.000 0.061 0.000 0.815 144 A HN 0.151 nan 8.150 nan 0.000 0.443 145 T N 0.251 114.862 114.554 0.095 0.000 2.737 145 T HA 0.014 4.363 4.350 -0.000 0.000 0.265 145 T C 2.256 176.916 174.700 -0.067 0.000 1.038 145 T CA 1.519 63.639 62.100 0.034 0.000 1.144 145 T CB -0.449 68.457 68.868 0.063 0.000 0.866 145 T HN 0.580 nan 8.240 nan 0.000 0.434 146 A N 1.463 124.251 122.820 -0.053 0.000 1.933 146 A HA 0.124 4.444 4.320 -0.000 0.000 0.218 146 A C 2.619 180.155 177.584 -0.079 0.000 1.175 146 A CA 1.867 53.844 52.037 -0.099 0.000 0.628 146 A CB -1.059 17.897 19.000 -0.073 0.000 0.814 146 A HN 0.507 nan 8.150 nan 0.000 0.444 147 A N -0.218 122.576 122.820 -0.043 0.000 1.930 147 A HA 0.197 4.517 4.320 -0.000 0.000 0.217 147 A C 2.476 180.039 177.584 -0.034 0.000 1.175 147 A CA 1.911 53.923 52.037 -0.041 0.000 0.627 147 A CB -0.937 18.049 19.000 -0.024 0.000 0.815 147 A HN 1.057 nan 8.150 nan 0.000 0.443 148 A N -0.111 122.696 122.820 -0.022 0.000 1.972 148 A HA -0.068 4.252 4.320 -0.000 0.000 0.219 148 A C 2.080 179.656 177.584 -0.013 0.000 1.169 148 A CA 1.503 53.535 52.037 -0.010 0.000 0.635 148 A CB -0.560 18.443 19.000 0.005 0.000 0.810 148 A HN 0.510 nan 8.150 nan 0.000 0.446 149 I N -0.547 120.002 120.570 -0.035 0.000 2.286 149 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 149 I C 2.163 178.281 176.117 0.002 0.000 1.104 149 I CA 0.921 62.213 61.300 -0.012 0.000 1.397 149 I CB -0.248 37.736 38.000 -0.027 0.000 1.072 149 I HN 0.260 nan 8.210 nan 0.000 0.417 150 L N 0.456 121.663 121.223 -0.026 0.000 2.201 150 L HA -0.110 4.230 4.340 -0.000 0.000 0.212 150 L C 2.566 179.429 176.870 -0.012 0.000 1.105 150 L CA 0.894 55.723 54.840 -0.018 0.000 0.775 150 L CB -0.538 41.478 42.059 -0.071 0.000 0.913 150 L HN 0.219 nan 8.230 nan 0.000 0.440 151 A N -0.435 122.377 122.820 -0.015 0.000 2.169 151 A HA 0.027 4.347 4.320 -0.000 0.000 0.212 151 A C 1.468 179.055 177.584 0.005 0.000 1.153 151 A CA 0.458 52.489 52.037 -0.009 0.000 0.756 151 A CB -0.313 18.681 19.000 -0.011 0.000 0.813 151 A HN 0.431 nan 8.150 nan 0.000 0.471 152 S N -0.335 115.374 115.700 0.015 0.000 2.589 152 S HA 0.168 4.637 4.470 -0.000 0.000 0.265 152 S C 0.792 175.407 174.600 0.024 0.000 1.342 152 S CA 0.105 58.319 58.200 0.024 0.000 1.005 152 S CB 0.657 63.879 63.200 0.037 0.000 0.909 152 S HN 0.385 nan 8.310 nan 0.000 0.555 153 K N 0.101 120.515 120.400 0.024 0.000 2.063 153 K HA -0.070 4.250 4.320 -0.000 0.000 0.208 153 K C 0.177 176.792 176.600 0.025 0.000 1.048 153 K CA 1.562 57.862 56.287 0.021 0.000 0.928 153 K CB -0.138 32.373 32.500 0.019 0.000 0.713 153 K HN 0.647 nan 8.250 nan 0.000 0.442 154 D N -0.769 119.651 120.400 0.035 0.000 2.400 154 D HA 0.173 4.813 4.640 -0.000 0.000 0.272 154 D C -2.294 174.043 176.300 0.061 0.000 1.220 154 D CA -2.390 51.635 54.000 0.041 0.000 0.897 154 D CB 1.279 42.105 40.800 0.042 0.000 1.134 154 D HN -0.225 nan 8.370 nan 0.000 0.507 155 P HA -0.191 nan 4.420 nan 0.000 0.216 155 P C 1.213 178.591 177.300 0.130 0.000 1.157 155 P CA 1.836 64.985 63.100 0.082 0.000 0.880 155 P CB 0.349 32.090 31.700 0.069 0.000 0.791 156 A N -0.382 122.506 122.820 0.113 0.000 1.908 156 A HA -0.261 4.058 4.320 -0.000 0.000 0.218 156 A C 2.294 180.001 177.584 0.204 0.000 1.181 156 A CA 2.082 54.221 52.037 0.170 0.000 0.627 156 A CB -1.235 17.837 19.000 0.121 0.000 0.818 156 A HN 0.143 nan 8.150 nan 0.000 0.445 157 K N -1.054 119.429 120.400 0.139 0.000 2.057 157 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 157 K C 1.990 178.658 176.600 0.114 0.000 1.050 157 K CA 1.730 58.087 56.287 0.117 0.000 0.935 157 K CB -0.297 32.250 32.500 0.079 0.000 0.715 157 K HN 0.446 nan 8.250 nan 0.000 0.439 158 T N 0.617 115.246 114.554 0.124 0.000 2.788 158 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 158 T C 1.188 175.992 174.700 0.173 0.000 1.044 158 T CA 1.220 63.392 62.100 0.121 0.000 1.139 158 T CB -0.308 68.627 68.868 0.113 0.000 0.867 158 T HN 0.490 nan 8.240 nan 0.000 0.454 159 W N 1.734 123.045 121.300 0.018 0.000 2.388 159 W HA -0.149 4.511 4.660 -0.000 0.000 0.294 159 W C 1.944 178.460 176.519 -0.005 0.000 1.212 159 W CA 0.923 58.276 57.345 0.012 0.000 1.271 159 W CB -0.144 29.330 29.460 0.024 0.000 1.126 159 W HN 0.360 nan 8.180 nan 0.000 0.535 160 Q N 0.256 120.045 119.800 -0.019 0.000 2.084 160 Q HA -0.262 4.078 4.340 -0.000 0.000 0.202 160 Q C 2.337 178.138 176.000 -0.332 0.000 0.978 160 Q CA 2.032 57.753 55.803 -0.138 0.000 0.844 160 Q CB -0.423 28.399 28.738 0.140 0.000 0.898 160 Q HN 0.455 nan 8.270 nan 0.000 0.426 161 Q N -0.763 118.933 119.800 -0.172 0.000 2.119 161 Q HA -0.186 4.154 4.340 -0.000 0.000 0.201 161 Q C 1.705 177.526 176.000 -0.299 0.000 0.972 161 Q CA 1.215 56.907 55.803 -0.185 0.000 0.847 161 Q CB -0.188 28.511 28.738 -0.065 0.000 0.903 161 Q HN 0.392 nan 8.270 nan 0.000 0.433 162 Y N 1.927 121.984 120.300 -0.406 0.000 2.097 162 Y HA -0.258 4.292 4.550 -0.000 0.000 0.282 162 Y C 2.180 177.667 175.900 -0.689 0.000 1.152 162 Y CA 1.608 59.431 58.100 -0.462 0.000 1.136 162 Y CB 0.192 38.410 38.460 -0.403 0.000 0.975 162 Y HN 0.033 nan 8.280 nan 0.000 0.498 163 E N 0.024 119.654 120.200 -0.950 0.000 2.047 163 E HA -0.178 4.171 4.350 -0.000 0.000 0.191 163 E C 2.429 178.323 176.600 -1.177 0.000 0.987 163 E CA 1.102 56.796 56.400 -1.176 0.000 0.799 163 E CB -0.795 27.879 29.700 -1.710 0.000 0.752 163 E HN 0.547 nan 8.360 nan 0.000 0.449 164 A N 1.100 123.098 122.820 -1.369 0.000 1.940 164 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 164 A C 2.328 179.641 177.584 -0.452 0.000 1.176 164 A CA 1.674 53.139 52.037 -0.952 0.000 0.631 164 A CB -0.357 18.312 19.000 -0.551 0.000 0.814 164 A HN 0.148 nan 8.150 nan 0.000 0.446 165 S N -1.328 114.107 115.700 -0.442 0.000 2.603 165 S HA 0.335 4.805 4.470 -0.000 0.000 0.220 165 S C 1.359 175.759 174.600 -0.335 0.000 0.967 165 S CA 0.707 58.717 58.200 -0.317 0.000 0.920 165 S CB -0.182 62.843 63.200 -0.293 0.000 0.773 165 S HN 1.604 nan 8.310 nan 0.000 0.529 166 G N 1.058 109.616 108.800 -0.404 0.000 2.198 166 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.260 166 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.260 166 G C 0.888 175.528 174.900 -0.434 0.000 1.025 166 G CA 0.223 45.123 45.100 -0.334 0.000 0.769 166 G HN 1.352 nan 8.290 nan 0.000 0.507 167 G N -1.109 107.233 108.800 -0.763 0.000 2.159 167 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.256 167 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.256 167 G C 1.007 175.566 174.900 -0.568 0.000 0.977 167 G CA 1.300 45.754 45.100 -1.076 0.000 0.652 167 G HN 0.940 nan 8.290 nan 0.000 0.531 168 K N -0.791 119.382 120.400 -0.378 0.000 2.366 168 K HA 0.214 4.533 4.320 -0.000 0.000 0.198 168 K C 1.254 177.761 176.600 -0.155 0.000 1.044 168 K CA 0.086 56.254 56.287 -0.198 0.000 0.973 168 K CB 0.212 32.623 32.500 -0.148 0.000 0.767 168 K HN 0.401 nan 8.250 nan 0.000 0.475 169 L N 2.872 123.969 121.223 -0.211 0.000 2.584 169 L HA -0.058 4.282 4.340 -0.000 0.000 0.272 169 L C -0.376 176.497 176.870 0.006 0.000 1.195 169 L CA 0.711 55.498 54.840 -0.089 0.000 0.920 169 L CB 0.066 42.087 42.059 -0.064 0.000 1.173 169 L HN -0.065 nan 8.230 nan 0.000 0.489 170 K N 5.952 126.361 120.400 0.015 0.000 2.270 170 K HA 0.482 4.802 4.320 -0.000 0.000 0.276 170 K C -0.776 175.861 176.600 0.062 0.000 1.023 170 K CA -0.290 56.022 56.287 0.042 0.000 0.955 170 K CB 0.756 33.271 32.500 0.026 0.000 0.975 170 K HN 0.565 nan 8.250 nan 0.000 0.471 171 L N 1.268 122.536 121.223 0.075 0.000 2.309 171 L HA 0.352 4.692 4.340 -0.000 0.000 0.261 171 L C -0.040 176.861 176.870 0.052 0.000 1.021 171 L CA -0.936 53.945 54.840 0.068 0.000 0.823 171 L CB 1.734 43.842 42.059 0.082 0.000 1.366 171 L HN 0.602 nan 8.230 nan 0.000 0.423 172 N N 0.874 119.599 118.700 0.041 0.000 2.699 172 N HA 0.249 4.988 4.740 -0.000 0.000 0.232 172 N C -1.188 174.340 175.510 0.031 0.000 1.027 172 N CA -0.259 52.811 53.050 0.032 0.000 0.920 172 N CB 1.166 39.668 38.487 0.025 0.000 1.148 172 N HN 0.222 nan 8.380 nan 0.000 0.509 173 V N 4.442 124.378 119.914 0.037 0.000 2.470 173 V HA 0.179 4.298 4.120 -0.000 0.000 0.276 173 V C -1.588 174.520 176.094 0.024 0.000 1.040 173 V CA -1.032 61.288 62.300 0.034 0.000 1.008 173 V CB 0.492 32.344 31.823 0.048 0.000 0.990 173 V HN 0.533 nan 8.190 nan 0.000 0.477 174 P HA 0.191 nan 4.420 nan 0.000 0.271 174 P C 0.830 178.137 177.300 0.011 0.000 1.233 174 P CA -0.143 62.963 63.100 0.011 0.000 0.789 174 P CB 0.623 32.326 31.700 0.004 0.000 0.951 175 A N 1.323 124.148 122.820 0.008 0.000 2.024 175 A HA -0.104 4.216 4.320 -0.000 0.000 0.220 175 A C 0.834 178.421 177.584 0.006 0.000 1.164 175 A CA 1.462 53.503 52.037 0.007 0.000 0.643 175 A CB -0.823 18.180 19.000 0.005 0.000 0.806 175 A HN 0.795 nan 8.150 nan 0.000 0.451 176 N N -2.568 116.134 118.700 0.004 0.000 3.046 176 N HA 0.260 5.000 4.740 -0.000 0.000 0.243 176 N C -1.516 173.993 175.510 -0.002 0.000 1.452 176 N CA -0.533 52.518 53.050 0.002 0.000 0.882 176 N CB 1.051 39.537 38.487 -0.001 0.000 1.425 176 N HN -0.125 nan 8.380 nan 0.000 0.517 177 V N 1.496 121.408 119.914 -0.004 0.000 2.455 177 V HA 0.212 4.332 4.120 -0.000 0.000 0.273 177 V C 1.206 177.290 176.094 -0.018 0.000 1.045 177 V CA -0.482 61.811 62.300 -0.011 0.000 0.976 177 V CB 0.425 32.242 31.823 -0.010 0.000 0.993 177 V HN 0.813 nan 8.190 nan 0.000 0.475 178 S N 3.449 119.133 115.700 -0.025 0.000 2.600 178 S HA 0.076 4.546 4.470 -0.000 0.000 0.265 178 S C 1.298 175.877 174.600 -0.035 0.000 1.325 178 S CA 0.174 58.356 58.200 -0.029 0.000 1.002 178 S CB 1.006 64.186 63.200 -0.034 0.000 0.921 178 S HN 0.718 nan 8.310 nan 0.000 0.554 179 T N 2.048 116.583 114.554 -0.032 0.000 2.720 179 T HA -0.112 4.238 4.350 -0.000 0.000 0.268 179 T C 1.538 176.210 174.700 -0.046 0.000 1.037 179 T CA 2.135 64.215 62.100 -0.033 0.000 1.144 179 T CB -0.603 68.248 68.868 -0.027 0.000 0.864 179 T HN 0.785 nan 8.240 nan 0.000 0.444 180 E N 1.408 121.575 120.200 -0.056 0.000 2.051 180 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 180 E C 2.418 178.953 176.600 -0.110 0.000 0.991 180 E CA 1.116 57.467 56.400 -0.081 0.000 0.799 180 E CB -0.304 29.345 29.700 -0.086 0.000 0.748 180 E HN 0.538 nan 8.360 nan 0.000 0.449 181 Q N -0.433 119.307 119.800 -0.100 0.000 2.084 181 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 181 Q C 2.127 178.078 176.000 -0.082 0.000 0.978 181 Q CA 1.459 57.197 55.803 -0.109 0.000 0.844 181 Q CB -0.154 28.537 28.738 -0.079 0.000 0.898 181 Q HN 0.195 nan 8.270 nan 0.000 0.426 182 M N 0.896 120.462 119.600 -0.057 0.000 2.159 182 M HA -0.193 4.287 4.480 -0.000 0.000 0.263 182 M C 1.916 178.192 176.300 -0.041 0.000 1.063 182 M CA 1.647 56.924 55.300 -0.039 0.000 1.110 182 M CB -0.076 32.507 32.600 -0.028 0.000 1.374 182 M HN -0.026 nan 8.290 nan 0.000 0.411 183 K N -0.904 119.465 120.400 -0.051 0.000 2.057 183 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 183 K C 1.639 178.209 176.600 -0.050 0.000 1.049 183 K CA 1.641 57.901 56.287 -0.046 0.000 0.931 183 K CB -0.171 32.299 32.500 -0.050 0.000 0.714 183 K HN 0.247 nan 8.250 nan 0.000 0.440 184 V N 1.945 121.807 119.914 -0.088 0.000 2.261 184 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 184 V C 2.383 178.457 176.094 -0.034 0.000 1.047 184 V CA 1.758 64.003 62.300 -0.093 0.000 1.015 184 V CB -0.392 31.297 31.823 -0.224 0.000 0.642 184 V HN 0.332 nan 8.190 nan 0.000 0.446 185 L N -0.136 121.064 121.223 -0.039 0.000 2.046 185 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 185 L C 2.738 179.615 176.870 0.012 0.000 1.077 185 L CA 1.934 56.769 54.840 -0.007 0.000 0.747 185 L CB -0.776 41.274 42.059 -0.015 0.000 0.896 185 L HN 0.405 nan 8.230 nan 0.000 0.432 186 S N -0.228 115.471 115.700 -0.002 0.000 2.356 186 S HA -0.212 4.257 4.470 -0.000 0.000 0.223 186 S C 1.665 176.271 174.600 0.010 0.000 1.032 186 S CA 1.754 59.954 58.200 0.001 0.000 1.005 186 S CB -0.220 62.975 63.200 -0.008 0.000 0.867 186 S HN 0.397 nan 8.310 nan 0.000 0.449 187 D N 1.349 121.757 120.400 0.013 0.000 2.117 187 D HA -0.048 4.592 4.640 -0.000 0.000 0.197 187 D C 1.888 178.226 176.300 0.063 0.000 0.987 187 D CA 0.946 54.961 54.000 0.026 0.000 0.829 187 D CB -0.712 40.101 40.800 0.022 0.000 0.961 187 D HN 0.401 nan 8.370 nan 0.000 0.460 188 N N 0.970 119.728 118.700 0.098 0.000 2.120 188 N HA -0.126 4.614 4.740 -0.000 0.000 0.188 188 N C 1.671 177.293 175.510 0.188 0.000 1.024 188 N CA 0.712 53.891 53.050 0.214 0.000 0.852 188 N CB -0.254 38.355 38.487 0.203 0.000 1.003 188 N HN 0.393 nan 8.380 nan 0.000 0.424 189 E N 0.599 120.846 120.200 0.078 0.000 2.106 189 E HA -0.131 4.218 4.350 -0.000 0.000 0.192 189 E C 1.841 178.408 176.600 -0.056 0.000 0.984 189 E CA 0.830 57.230 56.400 0.001 0.000 0.806 189 E CB 0.042 29.747 29.700 0.008 0.000 0.750 189 E HN 0.333 nan 8.360 nan 0.000 0.458 190 K N 0.876 121.260 120.400 -0.026 0.000 2.057 190 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 190 K C 2.054 178.608 176.600 -0.077 0.000 1.050 190 K CA 0.878 57.139 56.287 -0.044 0.000 0.935 190 K CB 0.000 32.488 32.500 -0.021 0.000 0.715 190 K HN 0.082 nan 8.250 nan 0.000 0.439 191 L N 0.650 121.842 121.223 -0.051 0.000 2.046 191 L HA -0.178 4.161 4.340 -0.000 0.000 0.208 191 L C 2.765 179.447 176.870 -0.313 0.000 1.077 191 L CA 1.322 56.117 54.840 -0.076 0.000 0.747 191 L CB -0.355 41.766 42.059 0.103 0.000 0.896 191 L HN 0.403 nan 8.230 nan 0.000 0.432 192 M N -0.098 119.150 119.600 -0.587 0.000 2.108 192 M HA -0.249 4.231 4.480 -0.000 0.000 0.261 192 M C 1.692 177.736 176.300 -0.427 0.000 1.066 192 M CA 1.920 56.631 55.300 -0.982 0.000 1.107 192 M CB -0.144 31.909 32.600 -0.912 0.000 1.356 192 M HN 0.195 nan 8.290 nan 0.000 0.406 193 D N 0.525 120.775 120.400 -0.250 0.000 2.144 193 D HA -0.159 4.480 4.640 -0.000 0.000 0.200 193 D C 1.582 177.812 176.300 -0.118 0.000 0.978 193 D CA 1.300 55.215 54.000 -0.141 0.000 0.833 193 D CB -0.572 40.173 40.800 -0.091 0.000 0.961 193 D HN 0.450 nan 8.370 nan 0.000 0.470 194 D N 0.574 120.896 120.400 -0.128 0.000 2.149 194 D HA -0.098 4.542 4.640 -0.000 0.000 0.198 194 D C 2.092 178.333 176.300 -0.097 0.000 0.990 194 D CA 0.434 54.376 54.000 -0.096 0.000 0.839 194 D CB -0.187 40.559 40.800 -0.091 0.000 0.948 194 D HN 0.265 nan 8.370 nan 0.000 0.460 195 L N -0.543 120.590 121.223 -0.151 0.000 2.610 195 L HA 0.105 4.445 4.340 -0.000 0.000 0.232 195 L C 1.675 178.551 176.870 0.011 0.000 1.149 195 L CA 0.492 55.272 54.840 -0.099 0.000 0.872 195 L CB -0.141 41.758 42.059 -0.267 0.000 0.992 195 L HN 0.144 nan 8.230 nan 0.000 0.447 196 G N -0.008 108.776 108.800 -0.026 0.000 2.179 196 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.260 196 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.260 196 G C 0.311 175.218 174.900 0.011 0.000 0.977 196 G CA 0.059 45.158 45.100 -0.001 0.000 0.641 196 G HN 0.495 nan 8.290 nan 0.000 0.533 197 A N 0.185 123.018 122.820 0.022 0.000 2.328 197 A HA 0.719 5.039 4.320 -0.000 0.000 0.318 197 A C 0.600 178.180 177.584 -0.006 0.000 1.347 197 A CA 0.427 52.480 52.037 0.026 0.000 0.842 197 A CB 0.252 19.291 19.000 0.064 0.000 1.148 197 A HN 0.423 nan 8.150 nan 0.000 0.499 198 N N 1.965 120.663 118.700 -0.005 0.000 2.461 198 N HA 0.065 4.804 4.740 -0.000 0.000 0.188 198 N C -0.259 175.266 175.510 0.025 0.000 1.134 198 N CA 0.179 53.225 53.050 -0.007 0.000 0.878 198 N CB 0.219 38.703 38.487 -0.005 0.000 0.972 198 N HN 0.416 nan 8.380 nan 0.000 0.456 199 V N 0.927 120.866 119.914 0.042 0.000 2.612 199 V HA 0.277 4.397 4.120 -0.000 0.000 0.301 199 V C 0.327 176.481 176.094 0.100 0.000 1.046 199 V CA -0.657 61.685 62.300 0.070 0.000 0.946 199 V CB 1.577 33.442 31.823 0.069 0.000 1.003 199 V HN 0.180 nan 8.190 nan 0.000 0.459 200 T N 2.567 117.200 114.554 0.132 0.000 2.888 200 T HA 0.630 4.980 4.350 -0.000 0.000 0.284 200 T C -2.858 171.958 174.700 0.193 0.000 1.017 200 T CA -2.266 59.941 62.100 0.179 0.000 1.022 200 T CB 2.080 71.075 68.868 0.210 0.000 1.013 200 T HN 0.511 nan 8.240 nan 0.000 0.465 201 P HA 0.450 nan 4.420 nan 0.000 0.279 201 P C -1.176 176.186 177.300 0.104 0.000 1.239 201 P CA -0.526 62.685 63.100 0.184 0.000 0.789 201 P CB 0.926 32.731 31.700 0.175 0.000 0.933 202 A N 4.754 127.690 122.820 0.193 0.000 2.267 202 A HA 0.571 4.891 4.320 -0.000 0.000 0.315 202 A C -0.005 177.655 177.584 0.128 0.000 1.297 202 A CA -0.791 51.335 52.037 0.148 0.000 0.865 202 A CB -0.164 19.043 19.000 0.346 0.000 1.165 202 A HN 0.458 nan 8.150 nan 0.000 0.513 203 I N 2.200 122.643 120.570 -0.211 0.000 2.359 203 I HA 0.410 4.580 4.170 -0.000 0.000 0.294 203 I C -1.045 174.866 176.117 -0.343 0.000 0.987 203 I CA -0.484 60.712 61.300 -0.173 0.000 1.225 203 I CB 1.194 38.989 38.000 -0.343 0.000 1.366 203 I HN 0.603 nan 8.210 nan 0.000 0.466 204 Y N 5.820 126.311 120.300 0.318 0.000 2.425 204 Y HA 0.581 5.130 4.550 -0.000 0.000 0.344 204 Y C -0.506 175.741 175.900 0.579 0.000 0.969 204 Y CA -0.797 57.531 58.100 0.380 0.000 1.052 204 Y CB 1.708 40.396 38.460 0.381 0.000 1.215 204 Y HN 0.473 nan 8.280 nan 0.000 0.451 205 Y N 0.265 120.793 120.300 0.379 0.000 2.625 205 Y HA 0.803 5.352 4.550 -0.000 0.000 0.338 205 Y C -1.495 174.343 175.900 -0.102 0.000 1.123 205 Y CA -1.793 56.452 58.100 0.241 0.000 1.046 205 Y CB 1.504 40.019 38.460 0.092 0.000 1.299 205 Y HN 0.497 nan 8.280 nan 0.000 0.464 206 M N 3.169 122.574 119.600 -0.326 0.000 2.268 206 M HA 0.511 4.990 4.480 -0.000 0.000 0.344 206 M C -0.294 175.875 176.300 -0.219 0.000 1.106 206 M CA -0.545 54.431 55.300 -0.539 0.000 1.010 206 M CB 1.511 33.526 32.600 -0.975 0.000 1.649 206 M HN 0.840 nan 8.290 nan 0.000 0.443 207 S N 3.616 119.189 115.700 -0.213 0.000 2.645 207 S HA 0.361 4.831 4.470 -0.000 0.000 0.266 207 S C 0.674 175.219 174.600 -0.093 0.000 1.258 207 S CA -0.487 57.656 58.200 -0.096 0.000 0.990 207 S CB 0.732 63.873 63.200 -0.100 0.000 0.967 207 S HN 0.794 nan 8.310 nan 0.000 0.556 208 K N 0.236 120.607 120.400 -0.049 0.000 2.280 208 K HA -0.057 4.263 4.320 -0.000 0.000 0.202 208 K C 0.817 177.386 176.600 -0.051 0.000 1.047 208 K CA 1.309 57.570 56.287 -0.043 0.000 0.942 208 K CB -0.189 32.299 32.500 -0.021 0.000 0.739 208 K HN 0.611 nan 8.250 nan 0.000 0.457 209 E N 0.455 120.622 120.200 -0.054 0.000 2.403 209 E HA 0.059 4.409 4.350 -0.000 0.000 0.187 209 E C -0.587 175.974 176.600 -0.065 0.000 1.073 209 E CA -0.055 56.317 56.400 -0.046 0.000 0.888 209 E CB -0.266 29.418 29.700 -0.027 0.000 1.035 209 E HN 0.229 nan 8.360 nan 0.000 0.471 210 N N 0.091 118.727 118.700 -0.107 0.000 2.741 210 N HA -0.161 4.579 4.740 -0.000 0.000 0.250 210 N C -0.888 174.536 175.510 -0.143 0.000 1.115 210 N CA 0.752 53.715 53.050 -0.145 0.000 0.724 210 N CB -0.995 37.434 38.487 -0.096 0.000 1.090 210 N HN 0.269 nan 8.380 nan 0.000 0.558 211 T N -1.420 113.050 114.554 -0.141 0.000 2.824 211 T HA 0.548 4.898 4.350 -0.000 0.000 0.280 211 T C -0.009 174.570 174.700 -0.202 0.000 0.995 211 T CA -0.935 61.095 62.100 -0.117 0.000 1.009 211 T CB 2.410 71.240 68.868 -0.063 0.000 0.955 211 T HN 0.162 nan 8.240 nan 0.000 0.452 212 L N 3.091 124.217 121.223 -0.161 0.000 2.410 212 L HA 0.337 4.677 4.340 -0.000 0.000 0.273 212 L C -0.178 176.564 176.870 -0.214 0.000 1.152 212 L CA 0.620 55.364 54.840 -0.160 0.000 0.855 212 L CB 0.195 42.251 42.059 -0.006 0.000 1.129 212 L HN 0.649 nan 8.230 nan 0.000 0.463 213 Q N 4.399 123.954 119.800 -0.409 0.000 2.351 213 Q HA 0.479 4.819 4.340 -0.000 0.000 0.273 213 Q C -1.206 174.499 176.000 -0.492 0.000 1.077 213 Q CA -0.501 54.936 55.803 -0.610 0.000 0.843 213 Q CB 2.146 30.136 28.738 -1.246 0.000 1.367 213 Q HN 0.713 nan 8.270 nan 0.000 0.449 214 Q N -0.174 119.436 119.800 -0.316 0.000 2.451 214 Q HA 0.817 5.157 4.340 -0.000 0.000 0.281 214 Q C -1.904 174.021 176.000 -0.125 0.000 1.099 214 Q CA -0.683 54.942 55.803 -0.297 0.000 0.806 214 Q CB 2.410 31.002 28.738 -0.243 0.000 1.419 214 Q HN 0.700 nan 8.270 nan 0.000 0.427 215 A N 1.818 124.517 122.820 -0.200 0.000 2.517 215 A HA 0.676 4.996 4.320 -0.000 0.000 0.297 215 A C -1.695 175.769 177.584 -0.201 0.000 1.050 215 A CA -0.438 51.517 52.037 -0.137 0.000 0.694 215 A CB 1.859 20.790 19.000 -0.117 0.000 1.277 215 A HN 0.391 nan 8.150 nan 0.000 0.400 216 V N 1.686 121.522 119.914 -0.130 0.000 2.638 216 V HA 0.851 4.971 4.120 -0.000 0.000 0.306 216 V C 0.819 176.886 176.094 -0.045 0.000 1.052 216 V CA 0.572 62.824 62.300 -0.081 0.000 0.885 216 V CB 0.906 32.709 31.823 -0.034 0.000 0.999 216 V HN 2.600 nan 8.190 nan 0.000 0.424 217 G N 3.486 112.288 108.800 0.003 0.000 2.527 217 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.227 217 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.227 217 G C -0.902 173.940 174.900 -0.096 0.000 1.291 217 G CA -0.061 45.080 45.100 0.068 0.000 0.904 217 G HN 1.198 nan 8.290 nan 0.000 0.577 218 L N 2.709 123.737 121.223 -0.325 0.000 2.283 218 L HA 0.636 4.976 4.340 -0.000 0.000 0.287 218 L C -1.642 175.108 176.870 -0.199 0.000 1.073 218 L CA -1.502 53.128 54.840 -0.350 0.000 0.822 218 L CB 0.515 42.126 42.059 -0.746 0.000 1.186 218 L HN 0.461 nan 8.230 nan 0.000 0.436 219 P HA 0.180 nan 4.420 nan 0.000 0.271 219 P C -1.200 176.070 177.300 -0.050 0.000 1.218 219 P CA -0.320 62.730 63.100 -0.083 0.000 0.780 219 P CB 0.424 32.085 31.700 -0.066 0.000 0.901 220 D N 1.055 121.426 120.400 -0.048 0.000 2.433 220 D HA 0.035 4.675 4.640 -0.000 0.000 0.255 220 D C 1.076 177.368 176.300 -0.013 0.000 1.226 220 D CA -0.318 53.664 54.000 -0.029 0.000 1.015 220 D CB 0.230 41.014 40.800 -0.027 0.000 1.091 220 D HN 0.124 nan 8.370 nan 0.000 0.527 221 Q N -0.229 119.572 119.800 0.001 0.000 2.077 221 Q HA -0.214 4.126 4.340 -0.000 0.000 0.206 221 Q C 1.973 177.974 176.000 0.003 0.000 0.989 221 Q CA 2.303 58.117 55.803 0.018 0.000 0.853 221 Q CB -0.260 28.494 28.738 0.026 0.000 0.907 221 Q HN 0.638 nan 8.270 nan 0.000 0.418 222 K N -1.292 119.104 120.400 -0.008 0.000 2.026 222 K HA -0.127 4.193 4.320 -0.000 0.000 0.208 222 K C 1.919 178.489 176.600 -0.050 0.000 1.048 222 K CA 1.795 58.071 56.287 -0.018 0.000 0.929 222 K CB -0.241 32.252 32.500 -0.012 0.000 0.713 222 K HN 0.232 nan 8.250 nan 0.000 0.439 223 T N 2.120 116.640 114.554 -0.056 0.000 2.746 223 T HA -0.159 4.190 4.350 -0.000 0.000 0.267 223 T C 1.701 176.302 174.700 -0.164 0.000 1.039 223 T CA 1.287 63.332 62.100 -0.092 0.000 1.142 223 T CB -0.238 68.587 68.868 -0.072 0.000 0.866 223 T HN 0.198 nan 8.240 nan 0.000 0.444 224 L N 2.031 123.184 121.223 -0.118 0.000 1.989 224 L HA -0.082 4.258 4.340 -0.000 0.000 0.211 224 L C 2.069 178.744 176.870 -0.325 0.000 1.071 224 L CA 1.791 56.539 54.840 -0.153 0.000 0.749 224 L CB -0.857 41.175 42.059 -0.045 0.000 0.890 224 L HN 0.173 nan 8.230 nan 0.000 0.431 225 N N -0.185 118.386 118.700 -0.215 0.000 2.149 225 N HA -0.190 4.550 4.740 -0.000 0.000 0.188 225 N C 1.948 177.292 175.510 -0.276 0.000 1.019 225 N CA 2.060 54.978 53.050 -0.220 0.000 0.857 225 N CB -0.189 38.294 38.487 -0.008 0.000 0.997 225 N HN 0.469 nan 8.380 nan 0.000 0.426 226 I N 1.086 121.512 120.570 -0.239 0.000 2.252 226 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 226 I C 2.135 177.980 176.117 -0.453 0.000 1.102 226 I CA 0.774 61.932 61.300 -0.237 0.000 1.385 226 I CB -0.154 37.764 38.000 -0.136 0.000 1.064 226 I HN 0.043 nan 8.210 nan 0.000 0.414 227 I N 0.267 120.428 120.570 -0.682 0.000 2.226 227 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 227 I C 2.238 178.018 176.117 -0.561 0.000 1.100 227 I CA 1.218 61.958 61.300 -0.934 0.000 1.374 227 I CB -0.236 37.358 38.000 -0.677 0.000 1.057 227 I HN 0.229 nan 8.210 nan 0.000 0.413 228 M N 0.286 119.504 119.600 -0.637 0.000 2.686 228 M HA 0.082 4.562 4.480 -0.000 0.000 0.246 228 M C 1.542 177.533 176.300 -0.516 0.000 1.096 228 M CA 0.896 55.703 55.300 -0.821 0.000 1.076 228 M CB -1.145 30.298 32.600 -1.929 0.000 1.504 228 M HN 0.503 nan 8.290 nan 0.000 0.524 229 G N 1.190 109.799 108.800 -0.318 0.000 2.136 229 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.242 229 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.242 229 G C 0.171 175.033 174.900 -0.063 0.000 0.989 229 G CA 0.278 45.294 45.100 -0.140 0.000 0.682 229 G HN 0.436 nan 8.290 nan 0.000 0.522 230 N N 0.000 118.658 118.700 -0.070 0.000 1.763 230 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 230 N CA 0.000 53.078 53.050 0.046 0.000 0.885 230 N CB 0.000 38.551 38.487 0.107 0.000 1.341 230 N HN 0.000 nan 8.380 nan 0.000 0.667