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 2fu8_1_B DATA FIRST_RESID 24 DATA SEQUENCE EVPLPQLRAY TVDASWLQPM APLQIADHTW QIGTXXXXXX XXXEDLTALL DATA SEQUENCE VQTPDGAVLL DGGMXPQMAS HLLDNMKARG VTPRDLRLIL LSHAHADHAG DATA SEQUENCE PVAELKRRTG AKVAANAESA VLLARGGSDD LHFGXXDGIT YPPXANADRI DATA SEQUENCE VMDGEVITVG GIVFTAHFXM AGHTPGSTAW TWTDTRNGKP VRIAYADSLX DATA SEQUENCE XSAPGYQLQG NPRYPHLIED YRRSFATVRA LPcDVLLTPH PGASNWDYAA DATA SEQUENCE GARXXXXXXX XXXXXAGAKA LTcKAYADAA EQKFDGQLAK ETAG 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 24 E HA 0.000 nan 4.350 nan 0.000 0.291 24 E C 0.000 176.602 176.600 0.003 0.000 1.382 24 E CA 0.000 56.402 56.400 0.003 0.000 0.976 24 E CB 0.000 29.702 29.700 0.003 0.000 0.812 25 V N 3.026 122.942 119.914 0.004 0.000 2.378 25 V HA 0.421 4.541 4.120 -0.000 0.000 0.288 25 V C -1.766 174.331 176.094 0.005 0.000 1.016 25 V CA -1.180 61.122 62.300 0.004 0.000 0.840 25 V CB 1.043 32.869 31.823 0.005 0.000 0.994 25 V HN 0.457 nan 8.190 nan 0.000 0.431 26 P HA 0.428 nan 4.420 nan 0.000 0.276 26 P C -0.323 176.980 177.300 0.006 0.000 1.252 26 P CA -0.588 62.516 63.100 0.005 0.000 0.802 26 P CB 1.084 32.787 31.700 0.005 0.000 1.035 27 L N 1.475 122.702 121.223 0.007 0.000 2.482 27 L HA 0.183 4.523 4.340 -0.000 0.000 0.273 27 L C -1.451 175.425 176.870 0.009 0.000 1.228 27 L CA -1.586 53.259 54.840 0.008 0.000 0.827 27 L CB -0.728 41.336 42.059 0.008 0.000 1.099 27 L HN 0.376 nan 8.230 nan 0.000 0.494 28 P HA 0.082 nan 4.420 nan 0.000 0.274 28 P C -1.053 176.254 177.300 0.012 0.000 1.231 28 P CA -0.565 62.542 63.100 0.012 0.000 0.790 28 P CB 0.556 32.264 31.700 0.014 0.000 0.951 29 Q N 1.006 120.813 119.800 0.012 0.000 2.432 29 Q HA 0.155 4.495 4.340 -0.000 0.000 0.264 29 Q C 0.387 176.397 176.000 0.016 0.000 1.035 29 Q CA -0.085 55.725 55.803 0.013 0.000 0.908 29 Q CB 0.217 28.962 28.738 0.012 0.000 1.280 29 Q HN 0.442 nan 8.270 nan 0.000 0.455 30 L N 2.028 123.262 121.223 0.018 0.000 2.485 30 L HA 0.050 4.390 4.340 -0.000 0.000 0.275 30 L C 0.870 177.755 176.870 0.026 0.000 1.207 30 L CA 0.528 55.382 54.840 0.023 0.000 0.855 30 L CB 0.075 42.148 42.059 0.023 0.000 1.114 30 L HN 0.263 nan 8.230 nan 0.000 0.485 31 R N 2.164 122.684 120.500 0.033 0.000 2.387 31 R HA 0.577 4.916 4.340 -0.000 0.000 0.314 31 R C -0.406 175.927 176.300 0.054 0.000 0.958 31 R CA -0.680 55.442 56.100 0.037 0.000 0.846 31 R CB 1.784 32.106 30.300 0.037 0.000 1.147 31 R HN 0.745 nan 8.270 nan 0.000 0.447 32 A N 2.549 125.400 122.820 0.051 0.000 2.351 32 A HA 0.043 4.363 4.320 -0.000 0.000 0.257 32 A C -0.779 176.875 177.584 0.117 0.000 1.087 32 A CA -0.242 51.840 52.037 0.075 0.000 0.798 32 A CB 0.187 19.213 19.000 0.045 0.000 1.033 32 A HN 0.715 nan 8.150 nan 0.000 0.488 33 Y N 2.979 123.275 120.300 -0.007 0.000 2.640 33 Y HA 0.344 4.893 4.550 -0.000 0.000 0.355 33 Y C 0.825 176.702 175.900 -0.039 0.000 1.088 33 Y CA -0.165 57.920 58.100 -0.025 0.000 1.443 33 Y CB -0.492 37.965 38.460 -0.005 0.000 1.224 33 Y HN 0.682 nan 8.280 nan 0.000 0.516 34 T N 3.859 118.292 114.554 -0.202 0.000 2.907 34 T HA 0.714 5.064 4.350 -0.000 0.000 0.284 34 T C -0.134 174.259 174.700 -0.511 0.000 1.004 34 T CA -0.345 61.575 62.100 -0.300 0.000 1.063 34 T CB 1.469 70.238 68.868 -0.165 0.000 0.992 34 T HN 0.621 nan 8.240 nan 0.000 0.483 35 V N -1.342 118.258 119.914 -0.523 0.000 3.160 35 V HA 0.616 4.736 4.120 -0.000 0.000 0.310 35 V C -0.854 174.878 176.094 -0.603 0.000 1.181 35 V CA -1.384 60.468 62.300 -0.747 0.000 1.047 35 V CB 1.612 32.935 31.823 -0.834 0.000 1.068 35 V HN 0.818 nan 8.190 nan 0.000 0.441 36 D N 1.013 120.901 120.400 -0.852 0.000 2.449 36 D HA 0.346 4.986 4.640 -0.000 0.000 0.236 36 D C 1.255 177.413 176.300 -0.238 0.000 1.149 36 D CA 0.839 54.546 54.000 -0.487 0.000 0.878 36 D CB 1.625 42.147 40.800 -0.465 0.000 1.198 36 D HN 0.954 nan 8.370 nan 0.000 0.446 37 A N 2.064 124.823 122.820 -0.102 0.000 1.940 37 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 37 A C 2.106 179.728 177.584 0.064 0.000 1.176 37 A CA 2.180 54.203 52.037 -0.023 0.000 0.631 37 A CB -0.651 18.339 19.000 -0.017 0.000 0.814 37 A HN 0.594 nan 8.150 nan 0.000 0.446 38 S N -1.579 114.195 115.700 0.124 0.000 2.399 38 S HA -0.215 4.255 4.470 -0.000 0.000 0.231 38 S C 1.577 176.364 174.600 0.312 0.000 1.022 38 S CA 1.277 59.599 58.200 0.204 0.000 0.983 38 S CB -0.745 62.594 63.200 0.231 0.000 0.803 38 S HN 0.673 nan 8.310 nan 0.000 0.480 39 W N 1.573 122.886 121.300 0.022 0.000 2.421 39 W HA 0.303 4.964 4.660 0.002 0.000 0.270 39 W C 1.604 178.117 176.519 -0.010 0.000 1.233 39 W CA -0.088 57.273 57.345 0.025 0.000 1.226 39 W CB -0.647 28.820 29.460 0.011 0.000 1.121 39 W HN 0.319 nan 8.180 nan 0.000 0.579 40 L N 0.053 121.390 121.223 0.189 0.000 2.769 40 L HA 0.193 4.533 4.340 -0.000 0.000 0.240 40 L C 0.662 177.534 176.870 0.002 0.000 1.163 40 L CA -0.133 54.747 54.840 0.066 0.000 0.962 40 L CB -0.235 41.842 42.059 0.029 0.000 1.258 40 L HN -0.332 nan 8.230 nan 0.000 0.513 41 Q N 2.294 122.109 119.800 0.026 0.000 2.361 41 Q HA 0.277 4.617 4.340 -0.000 0.000 0.250 41 Q C -2.418 173.535 176.000 -0.078 0.000 1.023 41 Q CA -2.045 53.752 55.803 -0.011 0.000 0.915 41 Q CB 0.899 29.660 28.738 0.039 0.000 1.238 41 Q HN -0.059 nan 8.270 nan 0.000 0.451 42 P HA 0.055 nan 4.420 nan 0.000 0.267 42 P C -0.885 176.348 177.300 -0.113 0.000 1.200 42 P CA 0.326 63.184 63.100 -0.404 0.000 0.772 42 P CB 0.490 31.899 31.700 -0.484 0.000 0.855 43 M N 0.510 120.115 119.600 0.009 0.000 2.550 43 M HA 0.818 5.298 4.480 -0.000 0.000 0.292 43 M C -0.856 175.550 176.300 0.177 0.000 1.221 43 M CA -1.320 54.042 55.300 0.104 0.000 0.873 43 M CB 2.325 34.983 32.600 0.098 0.000 1.727 43 M HN 0.177 nan 8.290 nan 0.000 0.459 44 A N 1.347 124.240 122.820 0.121 0.000 2.346 44 A HA 0.679 4.998 4.320 -0.000 0.000 0.252 44 A C -2.499 175.141 177.584 0.093 0.000 1.089 44 A CA -1.194 50.902 52.037 0.097 0.000 0.797 44 A CB -0.873 18.174 19.000 0.079 0.000 1.047 44 A HN 0.644 nan 8.150 nan 0.000 0.494 45 P HA 0.231 nan 4.420 nan 0.000 0.264 45 P C -0.914 176.588 177.300 0.337 0.000 1.193 45 P CA 0.184 63.382 63.100 0.163 0.000 0.763 45 P CB 0.310 32.015 31.700 0.009 0.000 0.810 46 L N 3.408 124.801 121.223 0.284 0.000 2.319 46 L HA 0.372 4.712 4.340 -0.000 0.000 0.281 46 L C -0.219 176.641 176.870 -0.017 0.000 1.005 46 L CA -0.523 54.405 54.840 0.146 0.000 0.828 46 L CB 1.431 43.509 42.059 0.032 0.000 1.227 46 L HN 0.262 nan 8.230 nan 0.000 0.415 47 Q N 3.660 123.232 119.800 -0.380 0.000 2.304 47 Q HA 0.240 4.580 4.340 -0.000 0.000 0.260 47 Q C 0.084 175.820 176.000 -0.440 0.000 0.965 47 Q CA -0.267 54.932 55.803 -1.007 0.000 0.898 47 Q CB 0.968 28.833 28.738 -1.456 0.000 1.196 47 Q HN 0.780 nan 8.270 nan 0.000 0.402 48 I N 1.829 122.168 120.570 -0.385 0.000 2.947 48 I HA 0.308 4.478 4.170 -0.000 0.000 0.263 48 I C 0.710 176.758 176.117 -0.115 0.000 1.130 48 I CA 0.688 61.916 61.300 -0.121 0.000 1.448 48 I CB -0.866 37.079 38.000 -0.092 0.000 1.222 48 I HN 0.642 nan 8.210 nan 0.000 0.453 49 A N 0.127 122.839 122.820 -0.180 0.000 2.535 49 A HA 0.447 4.767 4.320 -0.000 0.000 0.296 49 A C 0.271 177.771 177.584 -0.140 0.000 1.248 49 A CA -0.276 51.700 52.037 -0.102 0.000 0.686 49 A CB 0.277 19.278 19.000 0.001 0.000 1.315 49 A HN 0.041 nan 8.150 nan 0.000 0.460 50 D N -0.388 119.991 120.400 -0.035 0.000 2.149 50 D HA -0.107 4.533 4.640 -0.000 0.000 0.198 50 D C 0.822 177.014 176.300 -0.179 0.000 0.990 50 D CA 2.250 56.188 54.000 -0.102 0.000 0.839 50 D CB -0.083 40.675 40.800 -0.069 0.000 0.948 50 D HN 0.638 nan 8.370 nan 0.000 0.460 51 H N -2.063 117.071 119.070 0.107 0.000 2.893 51 H HA 0.299 4.854 4.556 -0.000 0.000 0.270 51 H C -0.311 175.182 175.328 0.275 0.000 1.095 51 H CA 0.046 56.220 56.048 0.210 0.000 1.186 51 H CB 0.833 30.694 29.762 0.165 0.000 1.562 51 H HN -0.171 nan 8.280 nan 0.000 0.536 52 T N 0.787 115.478 114.554 0.229 0.000 2.792 52 T HA 0.299 4.649 4.350 -0.000 0.000 0.280 52 T C -1.137 173.529 174.700 -0.058 0.000 0.990 52 T CA -0.597 61.635 62.100 0.221 0.000 0.960 52 T CB 0.986 70.032 68.868 0.296 0.000 0.939 52 T HN 0.172 nan 8.240 nan 0.000 0.439 53 W N 1.835 123.136 121.300 0.002 0.000 2.915 53 W HA 0.546 5.206 4.660 -0.001 0.000 0.337 53 W C -0.236 176.195 176.519 -0.147 0.000 1.102 53 W CA -1.014 56.292 57.345 -0.065 0.000 1.224 53 W CB 1.365 30.785 29.460 -0.067 0.000 1.416 53 W HN 0.416 nan 8.180 nan 0.000 0.503 54 Q N 3.814 123.598 119.800 -0.028 0.000 2.295 54 Q HA 0.386 4.726 4.340 -0.000 0.000 0.259 54 Q C -0.094 175.839 176.000 -0.113 0.000 0.976 54 Q CA 0.298 55.960 55.803 -0.234 0.000 0.923 54 Q CB 0.579 28.928 28.738 -0.647 0.000 1.185 54 Q HN 0.616 nan 8.270 nan 0.000 0.410 55 I N 0.981 121.488 120.570 -0.105 0.000 4.050 55 I HA 0.567 4.737 4.170 -0.000 0.000 0.327 55 I C 0.689 176.788 176.117 -0.030 0.000 1.473 55 I CA -0.532 60.722 61.300 -0.076 0.000 1.124 55 I CB 0.637 38.566 38.000 -0.119 0.000 1.129 55 I HN 0.541 nan 8.210 nan 0.000 0.428 56 G N 1.858 110.649 108.800 -0.015 0.000 3.022 56 G HA2 0.420 4.380 3.960 -0.000 0.000 0.157 56 G HA3 0.420 4.380 3.960 -0.000 0.000 0.157 56 G C 0.226 175.230 174.900 0.174 0.000 1.691 56 G CA 0.744 45.898 45.100 0.090 0.000 1.079 56 G HN 0.405 nan 8.290 nan 0.000 0.549 68 D N 0.484 120.984 120.400 0.166 0.000 2.513 68 D HA 0.294 4.934 4.640 -0.000 0.000 0.222 68 D C -0.611 175.612 176.300 -0.128 0.000 1.210 68 D CA 0.318 54.345 54.000 0.046 0.000 0.825 68 D CB 1.016 41.874 40.800 0.097 0.000 1.037 68 D HN 0.037 nan 8.370 nan 0.000 0.506 69 L N 0.571 121.784 121.223 -0.018 0.000 2.409 69 L HA 0.355 4.695 4.340 -0.000 0.000 0.272 69 L C 0.038 176.951 176.870 0.072 0.000 0.980 69 L CA -0.530 54.253 54.840 -0.095 0.000 0.826 69 L CB 2.424 44.389 42.059 -0.158 0.000 1.268 69 L HN -0.303 nan 8.230 nan 0.000 0.407 70 T N 2.280 116.901 114.554 0.110 0.000 2.907 70 T HA 0.574 4.924 4.350 -0.000 0.000 0.298 70 T C 0.002 174.717 174.700 0.025 0.000 1.017 70 T CA -0.306 61.866 62.100 0.120 0.000 1.118 70 T CB 1.217 70.206 68.868 0.203 0.000 0.948 70 T HN 0.662 nan 8.240 nan 0.000 0.531 71 A N 3.782 126.556 122.820 -0.076 0.000 2.547 71 A HA 0.583 4.902 4.320 -0.000 0.000 0.279 71 A C -0.778 176.710 177.584 -0.161 0.000 1.088 71 A CA -0.683 51.296 52.037 -0.097 0.000 0.796 71 A CB 0.606 19.572 19.000 -0.056 0.000 1.308 71 A HN 0.783 nan 8.150 nan 0.000 0.415 72 L N 2.659 123.749 121.223 -0.222 0.000 2.275 72 L HA 0.504 4.844 4.340 -0.000 0.000 0.288 72 L C -0.512 176.272 176.870 -0.144 0.000 1.046 72 L CA -0.822 53.902 54.840 -0.193 0.000 0.805 72 L CB 1.520 43.424 42.059 -0.258 0.000 1.193 72 L HN 0.675 nan 8.230 nan 0.000 0.426 73 L N 5.029 126.223 121.223 -0.048 0.000 2.282 73 L HA 0.499 4.839 4.340 -0.000 0.000 0.288 73 L C -0.555 176.354 176.870 0.066 0.000 1.033 73 L CA -0.136 54.684 54.840 -0.034 0.000 0.807 73 L CB 1.630 43.670 42.059 -0.032 0.000 1.209 73 L HN 0.250 nan 8.230 nan 0.000 0.423 74 V N 5.242 125.154 119.914 -0.004 0.000 2.378 74 V HA 0.422 4.542 4.120 -0.000 0.000 0.288 74 V C -0.298 175.849 176.094 0.090 0.000 1.016 74 V CA -0.613 61.741 62.300 0.090 0.000 0.840 74 V CB 1.280 33.107 31.823 0.006 0.000 0.994 74 V HN 0.720 nan 8.190 nan 0.000 0.431 75 Q N 3.102 123.015 119.800 0.188 0.000 2.368 75 Q HA 0.511 4.851 4.340 -0.000 0.000 0.256 75 Q C 0.232 176.358 176.000 0.211 0.000 0.980 75 Q CA -0.296 55.593 55.803 0.143 0.000 0.887 75 Q CB 1.931 30.746 28.738 0.129 0.000 1.221 75 Q HN 0.928 nan 8.270 nan 0.000 0.458 76 T N -1.216 113.406 114.554 0.113 0.000 2.949 76 T HA 0.430 4.780 4.350 -0.000 0.000 0.287 76 T C -1.929 172.819 174.700 0.079 0.000 1.034 76 T CA -2.145 60.010 62.100 0.091 0.000 1.018 76 T CB 1.214 70.099 68.868 0.029 0.000 1.135 76 T HN 0.166 nan 8.240 nan 0.000 0.532 77 P HA 0.055 nan 4.420 nan 0.000 0.219 77 P C 0.210 177.523 177.300 0.023 0.000 1.146 77 P CA 0.934 64.063 63.100 0.048 0.000 0.808 77 P CB 0.065 31.791 31.700 0.042 0.000 0.779 78 D N -0.545 119.863 120.400 0.015 0.000 2.755 78 D HA 0.402 5.041 4.640 -0.000 0.000 0.257 78 D C 0.862 177.157 176.300 -0.009 0.000 1.291 78 D CA 0.249 54.250 54.000 0.002 0.000 0.836 78 D CB 0.294 41.095 40.800 0.001 0.000 1.059 78 D HN 0.078 nan 8.370 nan 0.000 0.486 79 G N 0.245 109.038 108.800 -0.011 0.000 2.555 79 G HA2 0.263 4.222 3.960 -0.000 0.000 0.686 79 G HA3 0.263 4.222 3.960 -0.000 0.000 0.686 79 G C -0.963 173.917 174.900 -0.034 0.000 1.275 79 G CA -0.555 44.528 45.100 -0.030 0.000 0.871 79 G HN 0.372 nan 8.290 nan 0.000 0.603 80 A N -0.756 122.027 122.820 -0.062 0.000 2.320 80 A HA 0.936 5.256 4.320 -0.000 0.000 0.334 80 A C -0.024 177.476 177.584 -0.140 0.000 1.147 80 A CA -0.277 51.713 52.037 -0.078 0.000 0.820 80 A CB 1.923 20.872 19.000 -0.084 0.000 1.218 80 A HN 1.925 nan 8.150 nan 0.000 0.482 81 V N 1.615 121.417 119.914 -0.188 0.000 2.628 81 V HA 0.517 4.637 4.120 -0.000 0.000 0.306 81 V C -0.796 175.108 176.094 -0.316 0.000 1.045 81 V CA -0.523 61.573 62.300 -0.340 0.000 0.905 81 V CB 1.461 32.925 31.823 -0.599 0.000 0.997 81 V HN 0.798 nan 8.190 nan 0.000 0.436 82 L N 5.572 126.601 121.223 -0.323 0.000 2.333 82 L HA 0.667 5.007 4.340 -0.000 0.000 0.280 82 L C -1.031 175.645 176.870 -0.324 0.000 1.004 82 L CA -0.095 54.583 54.840 -0.270 0.000 0.820 82 L CB 1.408 43.352 42.059 -0.191 0.000 1.247 82 L HN 0.538 nan 8.230 nan 0.000 0.416 83 L N 5.542 126.577 121.223 -0.312 0.000 2.277 83 L HA 0.584 4.924 4.340 -0.000 0.000 0.284 83 L C -0.762 176.049 176.870 -0.098 0.000 1.028 83 L CA -0.316 54.373 54.840 -0.252 0.000 0.835 83 L CB 0.760 42.642 42.059 -0.295 0.000 1.215 83 L HN 0.618 nan 8.230 nan 0.000 0.425 84 D N 2.241 122.633 120.400 -0.014 0.000 10.770 84 D HA -0.123 4.517 4.640 -0.000 0.000 0.340 84 D C 0.649 176.938 176.300 -0.018 0.000 3.132 84 D CA 1.282 55.307 54.000 0.041 0.000 2.696 84 D CB 0.030 40.930 40.800 0.167 0.000 1.209 84 D HN 0.750 nan 8.370 nan 0.000 0.941 85 G N 0.023 108.814 108.800 -0.015 0.000 3.104 85 G HA2 0.575 4.534 3.960 -0.000 0.000 0.237 85 G HA3 0.575 4.534 3.960 -0.000 0.000 0.237 85 G C 0.892 175.780 174.900 -0.020 0.000 1.035 85 G CA 1.155 46.238 45.100 -0.028 0.000 0.844 85 G HN 1.270 nan 8.290 nan 0.000 0.531 86 G N 0.642 109.422 108.800 -0.033 0.000 2.498 86 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.245 86 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.245 86 G C 0.315 175.161 174.900 -0.090 0.000 1.204 86 G CA 0.073 45.128 45.100 -0.076 0.000 0.933 86 G HN 0.238 nan 8.290 nan 0.000 0.574 90 Q N 0.397 120.225 119.800 0.046 0.000 2.444 90 Q HA 0.161 4.501 4.340 -0.000 0.000 0.206 90 Q C 1.193 177.218 176.000 0.043 0.000 0.948 90 Q CA 0.678 56.505 55.803 0.039 0.000 0.946 90 Q CB -0.117 28.639 28.738 0.030 0.000 1.027 90 Q HN 0.451 nan 8.270 nan 0.000 0.513 91 M N 0.268 119.897 119.600 0.049 0.000 2.561 91 M HA 0.151 4.631 4.480 -0.000 0.000 0.238 91 M C 1.916 178.263 176.300 0.079 0.000 1.131 91 M CA 0.518 55.866 55.300 0.080 0.000 1.046 91 M CB 0.051 32.700 32.600 0.082 0.000 1.532 91 M HN 0.314 nan 8.290 nan 0.000 0.497 92 A N 0.325 123.171 122.820 0.044 0.000 1.873 92 A HA -0.181 4.138 4.320 -0.000 0.000 0.218 92 A C 2.291 179.882 177.584 0.012 0.000 1.193 92 A CA 2.406 54.455 52.037 0.019 0.000 0.629 92 A CB -0.802 18.207 19.000 0.015 0.000 0.826 92 A HN 0.428 nan 8.150 nan 0.000 0.447 93 S N -1.466 114.252 115.700 0.029 0.000 2.383 93 S HA -0.145 4.325 4.470 -0.000 0.000 0.227 93 S C 1.887 176.503 174.600 0.026 0.000 1.026 93 S CA 1.433 59.645 58.200 0.019 0.000 0.981 93 S CB -0.525 62.691 63.200 0.028 0.000 0.818 93 S HN 0.855 nan 8.310 nan 0.000 0.472 94 H N 1.964 121.022 119.070 -0.019 0.000 2.319 94 H HA 0.003 4.559 4.556 0.001 0.000 0.299 94 H C 1.810 177.117 175.328 -0.035 0.000 1.092 94 H CA 1.665 57.700 56.048 -0.022 0.000 1.302 94 H CB -0.546 29.208 29.762 -0.014 0.000 1.373 94 H HN 0.271 nan 8.280 nan 0.000 0.497 95 L N -0.294 120.799 121.223 -0.217 0.000 2.012 95 L HA -0.199 4.140 4.340 -0.000 0.000 0.210 95 L C 2.642 179.381 176.870 -0.219 0.000 1.073 95 L CA 1.357 56.046 54.840 -0.253 0.000 0.748 95 L CB -0.505 41.487 42.059 -0.112 0.000 0.891 95 L HN 0.317 nan 8.230 nan 0.000 0.431 96 L N -0.662 120.476 121.223 -0.142 0.000 2.141 96 L HA -0.201 4.138 4.340 -0.000 0.000 0.209 96 L C 2.189 178.979 176.870 -0.133 0.000 1.094 96 L CA 0.862 55.630 54.840 -0.118 0.000 0.763 96 L CB -0.592 41.422 42.059 -0.075 0.000 0.908 96 L HN 0.274 nan 8.230 nan 0.000 0.437 97 D N -0.141 120.173 120.400 -0.143 0.000 2.144 97 D HA -0.147 4.493 4.640 -0.000 0.000 0.200 97 D C 1.945 178.139 176.300 -0.177 0.000 0.978 97 D CA 0.977 54.901 54.000 -0.128 0.000 0.833 97 D CB -0.209 40.543 40.800 -0.079 0.000 0.961 97 D HN 0.224 nan 8.370 nan 0.000 0.470 98 N N 0.058 118.592 118.700 -0.277 0.000 2.216 98 N HA -0.016 4.724 4.740 -0.000 0.000 0.183 98 N C 1.881 177.245 175.510 -0.243 0.000 1.017 98 N CA 0.490 53.376 53.050 -0.272 0.000 0.861 98 N CB -0.178 38.100 38.487 -0.348 0.000 0.986 98 N HN 0.223 nan 8.380 nan 0.000 0.428 99 M N 0.289 119.757 119.600 -0.220 0.000 2.117 99 M HA -0.155 4.325 4.480 -0.000 0.000 0.262 99 M C 1.988 178.178 176.300 -0.183 0.000 1.065 99 M CA 1.378 56.559 55.300 -0.198 0.000 1.114 99 M CB -0.072 32.433 32.600 -0.159 0.000 1.361 99 M HN -0.108 nan 8.290 nan 0.000 0.408 100 K N 0.780 121.088 120.400 -0.152 0.000 2.057 100 K HA -0.055 4.265 4.320 -0.000 0.000 0.207 100 K C 1.774 178.289 176.600 -0.141 0.000 1.049 100 K CA 1.736 57.947 56.287 -0.127 0.000 0.931 100 K CB -0.506 31.936 32.500 -0.098 0.000 0.714 100 K HN 0.281 nan 8.250 nan 0.000 0.440 101 A N 0.655 123.380 122.820 -0.158 0.000 2.024 101 A HA -0.132 4.188 4.320 -0.000 0.000 0.220 101 A C 1.765 179.208 177.584 -0.236 0.000 1.164 101 A CA 1.330 53.266 52.037 -0.168 0.000 0.643 101 A CB -0.341 18.565 19.000 -0.158 0.000 0.806 101 A HN 0.202 nan 8.150 nan 0.000 0.451 102 R N -1.472 118.846 120.500 -0.302 0.000 2.317 102 R HA 0.139 4.479 4.340 -0.000 0.000 0.208 102 R C 1.173 177.310 176.300 -0.271 0.000 0.914 102 R CA 0.762 56.617 56.100 -0.407 0.000 1.060 102 R CB -0.218 29.759 30.300 -0.539 0.000 1.015 102 R HN 0.811 nan 8.270 nan 0.000 0.498 103 G N 0.801 109.487 108.800 -0.189 0.000 2.132 103 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.234 103 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.234 103 G C -0.095 174.737 174.900 -0.114 0.000 0.989 103 G CA 0.004 45.025 45.100 -0.131 0.000 0.676 103 G HN 0.133 nan 8.290 nan 0.000 0.522 104 V N 2.351 122.188 119.914 -0.129 0.000 2.328 104 V HA 0.623 4.743 4.120 -0.000 0.000 0.278 104 V C 1.028 177.064 176.094 -0.097 0.000 1.021 104 V CA 0.024 62.259 62.300 -0.108 0.000 0.838 104 V CB 1.106 32.855 31.823 -0.124 0.000 0.999 104 V HN 0.688 nan 8.190 nan 0.000 0.447 105 T N 3.226 117.734 114.554 -0.077 0.000 2.816 105 T HA 0.318 4.668 4.350 -0.000 0.000 0.282 105 T C -1.653 173.007 174.700 -0.066 0.000 0.993 105 T CA -1.658 60.402 62.100 -0.067 0.000 0.994 105 T CB 1.368 70.204 68.868 -0.054 0.000 1.025 105 T HN 0.352 nan 8.240 nan 0.000 0.529 106 P HA -0.093 nan 4.420 nan 0.000 0.216 106 P C 1.598 178.867 177.300 -0.053 0.000 1.154 106 P CA 1.190 64.256 63.100 -0.056 0.000 0.865 106 P CB 0.040 31.712 31.700 -0.047 0.000 0.789 107 R N -0.813 119.660 120.500 -0.046 0.000 2.152 107 R HA -0.105 4.235 4.340 -0.000 0.000 0.232 107 R C 1.590 177.862 176.300 -0.047 0.000 1.117 107 R CA 1.182 57.257 56.100 -0.042 0.000 0.981 107 R CB -0.575 29.704 30.300 -0.035 0.000 0.870 107 R HN 0.250 nan 8.270 nan 0.000 0.451 108 D N 0.392 120.760 120.400 -0.052 0.000 2.269 108 D HA -0.079 4.561 4.640 -0.000 0.000 0.208 108 D C 0.276 176.536 176.300 -0.066 0.000 0.963 108 D CA 0.481 54.449 54.000 -0.055 0.000 0.864 108 D CB -0.010 40.755 40.800 -0.057 0.000 0.936 108 D HN 0.022 nan 8.370 nan 0.000 0.505 109 L N 1.563 122.741 121.223 -0.075 0.000 2.433 109 L HA 0.087 4.426 4.340 -0.000 0.000 0.275 109 L C 1.191 178.007 176.870 -0.090 0.000 1.128 109 L CA 0.319 55.104 54.840 -0.092 0.000 0.875 109 L CB 0.369 42.370 42.059 -0.096 0.000 1.171 109 L HN -0.236 nan 8.230 nan 0.000 0.463 110 R N 3.606 124.043 120.500 -0.104 0.000 2.195 110 R HA 0.320 4.660 4.340 -0.000 0.000 0.197 110 R C -0.770 175.455 176.300 -0.125 0.000 0.990 110 R CA -0.107 55.934 56.100 -0.099 0.000 1.048 110 R CB 0.399 30.645 30.300 -0.089 0.000 0.997 110 R HN 0.459 nan 8.270 nan 0.000 0.502 111 L N 0.707 121.824 121.223 -0.176 0.000 2.455 111 L HA 0.487 4.827 4.340 -0.000 0.000 0.264 111 L C -1.601 175.106 176.870 -0.272 0.000 0.968 111 L CA -0.557 54.145 54.840 -0.230 0.000 0.827 111 L CB 2.106 43.979 42.059 -0.309 0.000 1.317 111 L HN -0.096 nan 8.230 nan 0.000 0.407 112 I N 5.596 126.023 120.570 -0.239 0.000 2.406 112 I HA 0.465 4.634 4.170 -0.000 0.000 0.290 112 I C -0.760 175.188 176.117 -0.282 0.000 0.999 112 I CA -0.489 60.668 61.300 -0.238 0.000 1.124 112 I CB 1.590 39.505 38.000 -0.141 0.000 1.289 112 I HN 0.461 nan 8.210 nan 0.000 0.441 113 L N 6.686 127.676 121.223 -0.388 0.000 2.322 113 L HA 0.676 5.016 4.340 -0.000 0.000 0.269 113 L C -0.774 175.997 176.870 -0.165 0.000 1.012 113 L CA -0.852 53.726 54.840 -0.438 0.000 0.815 113 L CB 1.989 43.391 42.059 -1.096 0.000 1.295 113 L HN 0.403 nan 8.230 nan 0.000 0.438 114 L N -0.058 121.212 121.223 0.078 0.000 2.401 114 L HA 0.385 4.725 4.340 -0.000 0.000 0.266 114 L C 0.782 177.865 176.870 0.355 0.000 0.991 114 L CA -0.365 54.583 54.840 0.180 0.000 0.818 114 L CB 2.316 44.450 42.059 0.124 0.000 1.321 114 L HN 0.803 nan 8.230 nan 0.000 0.413 115 S N 0.082 115.923 115.700 0.236 0.000 2.329 115 S HA 0.005 4.475 4.470 -0.000 0.000 0.215 115 S C 0.441 175.139 174.600 0.163 0.000 1.031 115 S CA 0.634 58.916 58.200 0.136 0.000 0.985 115 S CB -0.250 62.879 63.200 -0.119 0.000 0.917 115 S HN 0.809 nan 8.310 nan 0.000 0.441 116 H N -1.307 117.760 119.070 -0.005 0.000 3.016 116 H HA 0.673 5.228 4.556 -0.001 0.000 0.362 116 H C -1.038 174.337 175.328 0.079 0.000 1.233 116 H CA -0.556 55.499 56.048 0.011 0.000 1.124 116 H CB 1.286 31.035 29.762 -0.021 0.000 1.850 116 H HN 0.280 nan 8.280 nan 0.000 0.549 117 A N 2.310 125.215 122.820 0.142 0.000 3.019 117 A HA 0.156 4.476 4.320 -0.000 0.000 0.262 117 A C -0.204 177.569 177.584 0.316 0.000 1.509 117 A CA -0.300 51.843 52.037 0.176 0.000 1.159 117 A CB -1.473 17.669 19.000 0.235 0.000 1.042 117 A HN 0.699 nan 8.150 nan 0.000 0.641 118 H N -1.238 117.951 119.070 0.198 0.000 2.488 118 H HA 0.397 4.953 4.556 0.000 0.000 0.347 118 H C 1.586 176.845 175.328 -0.116 0.000 1.174 118 H CA -0.338 55.856 56.048 0.244 0.000 1.307 118 H CB 1.498 31.553 29.762 0.488 0.000 1.517 118 H HN 0.388 nan 8.280 nan 0.000 0.554 119 A N 1.294 124.140 122.820 0.044 0.000 2.024 119 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 119 A C 1.561 179.093 177.584 -0.086 0.000 1.164 119 A CA 1.874 53.810 52.037 -0.169 0.000 0.643 119 A CB -0.332 18.774 19.000 0.177 0.000 0.806 119 A HN 0.864 nan 8.150 nan 0.000 0.451 120 D N -2.383 118.013 120.400 -0.007 0.000 2.328 120 D HA -0.031 4.609 4.640 -0.000 0.000 0.221 120 D C 0.927 176.790 176.300 -0.728 0.000 1.072 120 D CA 0.534 54.421 54.000 -0.188 0.000 0.850 120 D CB -0.400 40.426 40.800 0.043 0.000 0.922 120 D HN 0.647 nan 8.370 nan 0.000 0.516 121 H N -0.301 118.698 119.070 -0.119 0.000 2.824 121 H HA 0.396 4.952 4.556 -0.000 0.000 0.238 121 H C 1.128 176.351 175.328 -0.176 0.000 0.931 121 H CA 0.605 56.546 56.048 -0.178 0.000 1.090 121 H CB 0.602 30.184 29.762 -0.301 0.000 1.433 121 H HN 0.240 nan 8.280 nan 0.000 0.437 122 A N 1.126 123.833 122.820 -0.188 0.000 2.390 122 A HA 0.336 4.656 4.320 -0.000 0.000 0.232 122 A C 2.280 179.647 177.584 -0.362 0.000 1.233 122 A CA 0.653 52.553 52.037 -0.228 0.000 0.907 122 A CB -0.378 18.507 19.000 -0.191 0.000 0.967 122 A HN 0.325 nan 8.150 nan 0.000 0.512 123 G N 1.973 110.537 108.800 -0.393 0.000 2.513 123 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.219 123 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.219 123 G C -0.208 174.671 174.900 -0.036 0.000 1.160 123 G CA 1.600 46.542 45.100 -0.263 0.000 0.767 123 G HN 0.534 nan 8.290 nan 0.000 0.571 124 P HA 0.231 nan 4.420 nan 0.000 0.261 124 P C 1.538 178.851 177.300 0.022 0.000 1.352 124 P CA -0.125 62.986 63.100 0.018 0.000 0.891 124 P CB 0.619 32.323 31.700 0.006 0.000 1.383 125 V N 1.137 121.066 119.914 0.025 0.000 2.343 125 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 125 V C 2.768 178.888 176.094 0.042 0.000 1.051 125 V CA 2.440 64.757 62.300 0.028 0.000 1.036 125 V CB -1.504 30.344 31.823 0.041 0.000 0.654 125 V HN 0.150 nan 8.190 nan 0.000 0.451 126 A N -0.383 122.484 122.820 0.078 0.000 1.883 126 A HA -0.316 4.004 4.320 -0.000 0.000 0.217 126 A C 2.304 179.909 177.584 0.035 0.000 1.186 126 A CA 2.241 54.314 52.037 0.061 0.000 0.624 126 A CB -0.577 18.469 19.000 0.077 0.000 0.822 126 A HN 0.646 nan 8.150 nan 0.000 0.444 127 E N -0.274 119.949 120.200 0.037 0.000 2.072 127 E HA -0.148 4.201 4.350 -0.000 0.000 0.191 127 E C 1.944 178.547 176.600 0.005 0.000 0.985 127 E CA 1.036 57.449 56.400 0.022 0.000 0.801 127 E CB -0.211 29.504 29.700 0.026 0.000 0.750 127 E HN 0.631 nan 8.360 nan 0.000 0.452 128 L N 0.625 121.847 121.223 -0.001 0.000 2.083 128 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 128 L C 2.596 179.452 176.870 -0.023 0.000 1.083 128 L CA 1.267 56.095 54.840 -0.019 0.000 0.752 128 L CB -0.304 41.736 42.059 -0.032 0.000 0.899 128 L HN 0.059 nan 8.230 nan 0.000 0.433 129 K N -0.173 120.219 120.400 -0.014 0.000 2.097 129 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 129 K C 2.251 178.843 176.600 -0.013 0.000 1.049 129 K CA 1.153 57.430 56.287 -0.016 0.000 0.933 129 K CB -0.119 32.377 32.500 -0.006 0.000 0.717 129 K HN 0.293 nan 8.250 nan 0.000 0.442 130 R N 0.451 120.947 120.500 -0.006 0.000 2.092 130 R HA -0.055 4.285 4.340 -0.000 0.000 0.231 130 R C 2.050 178.343 176.300 -0.012 0.000 1.119 130 R CA 1.117 57.213 56.100 -0.006 0.000 0.970 130 R CB -0.043 30.257 30.300 0.001 0.000 0.864 130 R HN 0.145 nan 8.270 nan 0.000 0.440 131 R N 0.008 120.499 120.500 -0.015 0.000 2.312 131 R HA 0.045 4.385 4.340 -0.000 0.000 0.205 131 R C 0.568 176.852 176.300 -0.028 0.000 0.904 131 R CA 0.631 56.719 56.100 -0.020 0.000 1.052 131 R CB 0.742 31.030 30.300 -0.019 0.000 1.014 131 R HN 0.200 nan 8.270 nan 0.000 0.503 132 T N -5.102 109.433 114.554 -0.032 0.000 2.864 132 T HA 0.369 4.719 4.350 -0.000 0.000 0.289 132 T C 1.005 175.682 174.700 -0.038 0.000 1.082 132 T CA -0.647 61.428 62.100 -0.040 0.000 1.009 132 T CB 1.931 70.768 68.868 -0.052 0.000 1.234 132 T HN -0.005 nan 8.240 nan 0.000 0.526 133 G N -0.184 108.591 108.800 -0.043 0.000 2.882 133 G HA2 0.411 4.371 3.960 -0.000 0.000 0.206 133 G HA3 0.411 4.371 3.960 -0.000 0.000 0.206 133 G C 0.617 175.488 174.900 -0.048 0.000 1.155 133 G CA 0.095 45.170 45.100 -0.041 0.000 0.800 133 G HN 1.171 nan 8.290 nan 0.000 0.524 134 A N 0.250 123.037 122.820 -0.056 0.000 2.388 134 A HA 0.633 4.953 4.320 -0.000 0.000 0.257 134 A C 0.296 177.844 177.584 -0.060 0.000 1.095 134 A CA -0.159 51.836 52.037 -0.070 0.000 0.791 134 A CB 0.663 19.612 19.000 -0.084 0.000 1.029 134 A HN 0.294 nan 8.150 nan 0.000 0.489 135 K N 0.921 121.279 120.400 -0.070 0.000 2.267 135 K HA 0.611 4.931 4.320 -0.000 0.000 0.246 135 K C -1.302 175.254 176.600 -0.072 0.000 0.954 135 K CA -0.735 55.518 56.287 -0.056 0.000 0.824 135 K CB 2.309 34.780 32.500 -0.048 0.000 1.167 135 K HN 0.402 nan 8.250 nan 0.000 0.431 136 V N 1.680 121.565 119.914 -0.048 0.000 2.435 136 V HA 0.509 4.629 4.120 -0.000 0.000 0.290 136 V C -0.578 175.501 176.094 -0.026 0.000 1.030 136 V CA -0.687 61.586 62.300 -0.046 0.000 0.881 136 V CB 1.386 33.201 31.823 -0.013 0.000 0.983 136 V HN 0.891 nan 8.190 nan 0.000 0.445 137 A N 4.219 127.016 122.820 -0.038 0.000 2.318 137 A HA 0.986 5.306 4.320 -0.000 0.000 0.317 137 A C -0.202 177.453 177.584 0.118 0.000 1.159 137 A CA -0.055 52.000 52.037 0.030 0.000 0.799 137 A CB 1.364 20.368 19.000 0.007 0.000 1.194 137 A HN 1.463 nan 8.150 nan 0.000 0.479 138 A N 2.565 125.478 122.820 0.155 0.000 2.610 138 A HA 0.710 5.029 4.320 -0.000 0.000 0.291 138 A C -0.490 177.180 177.584 0.143 0.000 1.086 138 A CA -0.685 51.464 52.037 0.186 0.000 0.677 138 A CB 0.789 19.862 19.000 0.121 0.000 1.278 138 A HN 1.311 nan 8.150 nan 0.000 0.414 139 N N 0.573 119.320 118.700 0.078 0.000 2.354 139 N HA 0.446 5.186 4.740 -0.000 0.000 0.246 139 N C 1.098 176.598 175.510 -0.017 0.000 1.285 139 N CA 0.231 53.285 53.050 0.006 0.000 0.925 139 N CB 0.554 38.829 38.487 -0.353 0.000 1.174 139 N HN 0.930 nan 8.380 nan 0.000 0.478 140 A N 0.141 122.960 122.820 -0.002 0.000 1.883 140 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 140 A C 1.894 179.457 177.584 -0.035 0.000 1.186 140 A CA 1.328 53.364 52.037 -0.001 0.000 0.624 140 A CB -0.751 18.258 19.000 0.014 0.000 0.822 140 A HN 0.766 nan 8.150 nan 0.000 0.444 141 E N 0.175 120.325 120.200 -0.084 0.000 2.058 141 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 141 E C 2.395 178.963 176.600 -0.053 0.000 0.997 141 E CA 1.514 57.860 56.400 -0.090 0.000 0.801 141 E CB -0.490 29.124 29.700 -0.144 0.000 0.746 141 E HN 0.570 nan 8.360 nan 0.000 0.450 142 S N 0.804 116.470 115.700 -0.057 0.000 2.383 142 S HA -0.104 4.366 4.470 -0.000 0.000 0.227 142 S C 2.080 176.706 174.600 0.042 0.000 1.026 142 S CA 0.958 59.163 58.200 0.009 0.000 0.981 142 S CB -0.154 63.059 63.200 0.022 0.000 0.818 142 S HN 0.398 nan 8.310 nan 0.000 0.472 143 A N 1.571 124.408 122.820 0.029 0.000 1.908 143 A HA -0.102 4.217 4.320 -0.000 0.000 0.218 143 A C 2.467 180.069 177.584 0.030 0.000 1.181 143 A CA 1.910 53.970 52.037 0.038 0.000 0.627 143 A CB -1.123 17.896 19.000 0.031 0.000 0.818 143 A HN 0.561 nan 8.150 nan 0.000 0.445 144 V N -2.261 117.661 119.914 0.013 0.000 2.427 144 V HA -0.141 3.978 4.120 -0.000 0.000 0.248 144 V C 2.250 178.351 176.094 0.012 0.000 1.051 144 V CA 2.004 64.307 62.300 0.004 0.000 1.048 144 V CB -0.878 30.938 31.823 -0.013 0.000 0.666 144 V HN 0.325 nan 8.190 nan 0.000 0.456 145 L N -0.188 121.055 121.223 0.032 0.000 2.056 145 L HA 0.055 4.395 4.340 -0.000 0.000 0.207 145 L C 2.282 179.203 176.870 0.086 0.000 1.078 145 L CA 2.161 57.039 54.840 0.064 0.000 0.749 145 L CB -0.797 41.325 42.059 0.105 0.000 0.901 145 L HN 0.418 nan 8.230 nan 0.000 0.433 146 L N -0.156 121.140 121.223 0.121 0.000 2.083 146 L HA -0.086 4.254 4.340 -0.000 0.000 0.209 146 L C 2.417 179.315 176.870 0.047 0.000 1.083 146 L CA 1.994 56.931 54.840 0.161 0.000 0.752 146 L CB -0.864 41.292 42.059 0.161 0.000 0.899 146 L HN 0.267 nan 8.230 nan 0.000 0.433 147 A N 0.061 122.895 122.820 0.022 0.000 2.067 147 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 147 A C 2.121 179.681 177.584 -0.040 0.000 1.158 147 A CA 1.313 53.348 52.037 -0.004 0.000 0.661 147 A CB -0.597 18.404 19.000 0.002 0.000 0.801 147 A HN 0.660 nan 8.150 nan 0.000 0.452 148 R N -1.373 119.091 120.500 -0.060 0.000 2.466 148 R HA 0.370 4.710 4.340 -0.000 0.000 0.279 148 R C 0.906 177.094 176.300 -0.187 0.000 0.976 148 R CA 0.497 56.543 56.100 -0.090 0.000 1.081 148 R CB -0.676 29.590 30.300 -0.056 0.000 1.215 148 R HN 0.570 nan 8.270 nan 0.000 0.546 149 G N 0.708 109.314 108.800 -0.323 0.000 2.258 149 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.274 149 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.274 149 G C 0.883 175.223 174.900 -0.935 0.000 1.021 149 G CA 0.380 45.009 45.100 -0.786 0.000 0.798 149 G HN 1.020 nan 8.290 nan 0.000 0.507 150 G N -1.780 106.768 108.800 -0.421 0.000 2.184 150 G HA2 0.025 3.984 3.960 -0.000 0.000 0.264 150 G HA3 0.025 3.984 3.960 -0.000 0.000 0.264 150 G C 0.974 175.882 174.900 0.014 0.000 0.975 150 G CA 1.431 46.528 45.100 -0.005 0.000 0.642 150 G HN 2.443 nan 8.290 nan 0.000 0.536 151 S N -0.281 115.380 115.700 -0.065 0.000 2.600 151 S HA 0.421 4.891 4.470 -0.000 0.000 0.265 151 S C 0.577 175.177 174.600 0.001 0.000 1.325 151 S CA 0.953 59.138 58.200 -0.025 0.000 1.002 151 S CB 1.371 64.542 63.200 -0.048 0.000 0.921 151 S HN 1.539 nan 8.310 nan 0.000 0.554 152 D N -0.124 120.279 120.400 0.005 0.000 2.701 152 D HA -0.218 4.422 4.640 -0.000 0.000 0.235 152 D C -0.531 175.769 176.300 -0.001 0.000 1.155 152 D CA 1.218 55.215 54.000 -0.005 0.000 0.649 152 D CB -1.800 38.988 40.800 -0.021 0.000 1.050 152 D HN 0.831 nan 8.370 nan 0.000 0.425 153 D N -0.770 119.657 120.400 0.045 0.000 2.443 153 D HA 0.075 4.715 4.640 -0.000 0.000 0.239 153 D C 1.892 178.155 176.300 -0.063 0.000 1.136 153 D CA -0.233 53.811 54.000 0.073 0.000 0.879 153 D CB 0.526 41.460 40.800 0.223 0.000 1.195 153 D HN 0.244 nan 8.370 nan 0.000 0.443 154 L N 2.559 123.675 121.223 -0.180 0.000 2.187 154 L HA -0.185 4.155 4.340 -0.000 0.000 0.213 154 L C 1.458 177.936 176.870 -0.655 0.000 1.100 154 L CA 0.999 55.575 54.840 -0.440 0.000 0.765 154 L CB -0.488 41.209 42.059 -0.604 0.000 0.904 154 L HN 0.640 nan 8.230 nan 0.000 0.437 155 H N -2.888 115.966 119.070 -0.359 0.000 2.800 155 H HA 0.143 4.699 4.556 -0.000 0.000 0.257 155 H C 1.306 176.343 175.328 -0.485 0.000 0.967 155 H CA 0.382 56.079 56.048 -0.586 0.000 1.192 155 H CB 0.506 29.550 29.762 -1.198 0.000 1.441 155 H HN 0.207 nan 8.280 nan 0.000 0.461 156 F N 1.159 121.150 119.950 0.068 0.000 2.678 156 F HA 0.366 4.892 4.527 -0.001 0.000 0.305 156 F C 1.573 177.377 175.800 0.007 0.000 1.090 156 F CA 0.413 58.437 58.000 0.041 0.000 1.272 156 F CB 0.270 39.274 39.000 0.006 0.000 1.060 156 F HN 0.157 nan 8.300 nan 0.000 0.576 161 G N 1.014 109.841 108.800 0.044 0.000 2.484 161 G HA2 0.048 4.008 3.960 -0.000 0.000 0.218 161 G HA3 0.048 4.008 3.960 -0.000 0.000 0.218 161 G C 1.032 175.880 174.900 -0.086 0.000 1.130 161 G CA 0.387 45.492 45.100 0.008 0.000 0.784 161 G HN 0.414 nan 8.290 nan 0.000 0.543 162 I N 0.093 120.585 120.570 -0.130 0.000 2.862 162 I HA 0.407 4.577 4.170 -0.000 0.000 0.285 162 I C -0.219 175.880 176.117 -0.030 0.000 1.339 162 I CA -0.873 60.263 61.300 -0.275 0.000 1.002 162 I CB 0.884 38.486 38.000 -0.664 0.000 1.618 162 I HN -0.082 nan 8.210 nan 0.000 0.593 163 T N 0.408 114.984 114.554 0.036 0.000 2.912 163 T HA 0.780 5.130 4.350 -0.000 0.000 0.280 163 T C -0.487 174.321 174.700 0.180 0.000 0.989 163 T CA -0.427 61.699 62.100 0.044 0.000 0.995 163 T CB 1.882 70.737 68.868 -0.022 0.000 1.077 163 T HN 0.612 nan 8.240 nan 0.000 0.531 164 Y N -2.935 117.396 120.300 0.052 0.000 2.689 164 Y HA 0.683 5.233 4.550 -0.001 0.000 0.333 164 Y C -3.394 172.535 175.900 0.050 0.000 1.208 164 Y CA -3.098 55.039 58.100 0.062 0.000 1.055 164 Y CB -0.223 38.284 38.460 0.079 0.000 1.304 164 Y HN 0.439 nan 8.280 nan 0.000 0.455 165 P HA 0.137 nan 4.420 nan 0.000 0.262 165 P C -2.410 174.916 177.300 0.042 0.000 1.199 165 P CA -0.343 62.807 63.100 0.083 0.000 0.763 165 P CB 0.339 32.112 31.700 0.123 0.000 0.790 169 N N 0.345 119.064 118.700 0.031 0.000 2.443 169 N HA 0.599 5.339 4.740 -0.000 0.000 0.295 169 N C -0.008 175.518 175.510 0.026 0.000 1.076 169 N CA -0.159 52.906 53.050 0.025 0.000 0.919 169 N CB 1.879 40.375 38.487 0.015 0.000 1.176 169 N HN 1.004 nan 8.380 nan 0.000 0.487 170 A N 0.881 123.718 122.820 0.028 0.000 2.388 170 A HA 0.139 4.459 4.320 -0.000 0.000 0.257 170 A C 0.305 177.900 177.584 0.019 0.000 1.095 170 A CA -0.329 51.725 52.037 0.028 0.000 0.791 170 A CB 0.315 19.338 19.000 0.039 0.000 1.029 170 A HN 0.776 nan 8.150 nan 0.000 0.489 171 D N 0.214 120.621 120.400 0.012 0.000 2.327 171 D HA 0.060 4.700 4.640 -0.000 0.000 0.205 171 D C 0.634 176.942 176.300 0.014 0.000 0.989 171 D CA 0.771 54.775 54.000 0.007 0.000 0.873 171 D CB 0.452 41.249 40.800 -0.005 0.000 0.955 171 D HN 0.596 nan 8.370 nan 0.000 0.515 172 R N 0.747 121.262 120.500 0.024 0.000 2.604 172 R HA 0.318 4.658 4.340 -0.000 0.000 0.281 172 R C -1.702 174.635 176.300 0.062 0.000 1.020 172 R CA -0.552 55.571 56.100 0.038 0.000 0.899 172 R CB 1.748 32.069 30.300 0.034 0.000 1.205 172 R HN -0.240 nan 8.270 nan 0.000 0.450 173 I N 5.739 126.350 120.570 0.068 0.000 2.336 173 I HA 0.265 4.435 4.170 -0.000 0.000 0.292 173 I C 0.289 176.477 176.117 0.117 0.000 0.991 173 I CA -0.648 60.705 61.300 0.089 0.000 1.227 173 I CB 1.418 39.459 38.000 0.069 0.000 1.366 173 I HN 0.462 nan 8.210 nan 0.000 0.466 174 V N 5.022 125.039 119.914 0.172 0.000 2.732 174 V HA 0.661 4.781 4.120 -0.000 0.000 0.310 174 V C 0.014 176.257 176.094 0.248 0.000 1.053 174 V CA -0.842 61.578 62.300 0.200 0.000 0.957 174 V CB 2.270 34.259 31.823 0.277 0.000 1.018 174 V HN 0.552 nan 8.190 nan 0.000 0.452 175 M N 1.796 121.464 119.600 0.113 0.000 2.613 175 M HA 0.478 4.958 4.480 -0.000 0.000 0.301 175 M C -0.345 175.689 176.300 -0.442 0.000 1.205 175 M CA -0.490 54.795 55.300 -0.025 0.000 0.950 175 M CB 1.187 33.748 32.600 -0.065 0.000 1.585 175 M HN 0.940 nan 8.290 nan 0.000 0.490 176 D N 0.342 120.120 120.400 -1.036 0.000 2.450 176 D HA 0.335 4.975 4.640 -0.000 0.000 0.247 176 D C 1.113 177.046 176.300 -0.612 0.000 1.162 176 D CA 1.766 54.930 54.000 -1.393 0.000 0.879 176 D CB 0.519 40.572 40.800 -1.246 0.000 1.163 176 D HN 0.801 nan 8.370 nan 0.000 0.472 177 G N 3.215 111.700 108.800 -0.525 0.000 2.179 177 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.260 177 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.260 177 G C 0.433 175.198 174.900 -0.225 0.000 0.977 177 G CA 0.442 45.327 45.100 -0.358 0.000 0.641 177 G HN 0.642 nan 8.290 nan 0.000 0.533 178 E N 0.379 120.471 120.200 -0.181 0.000 2.383 178 E HA 0.472 4.822 4.350 -0.000 0.000 0.264 178 E C 0.824 177.447 176.600 0.038 0.000 1.050 178 E CA -0.062 56.309 56.400 -0.049 0.000 0.896 178 E CB 1.049 30.747 29.700 -0.003 0.000 0.982 178 E HN 0.866 nan 8.360 nan 0.000 0.424 179 V N 2.208 122.172 119.914 0.083 0.000 2.630 179 V HA 0.646 4.765 4.120 -0.000 0.000 0.305 179 V C -0.298 175.909 176.094 0.189 0.000 1.046 179 V CA -0.709 61.688 62.300 0.161 0.000 0.934 179 V CB 1.318 33.209 31.823 0.113 0.000 1.003 179 V HN 0.583 nan 8.190 nan 0.000 0.451 180 I N 2.627 123.355 120.570 0.263 0.000 2.498 180 I HA 0.528 4.698 4.170 -0.000 0.000 0.290 180 I C -0.321 175.936 176.117 0.233 0.000 1.032 180 I CA -0.328 61.089 61.300 0.195 0.000 1.073 180 I CB 2.494 40.573 38.000 0.131 0.000 1.251 180 I HN 0.707 nan 8.210 nan 0.000 0.426 181 T N 5.271 119.913 114.554 0.147 0.000 2.792 181 T HA 0.576 4.925 4.350 -0.000 0.000 0.280 181 T C -0.465 174.296 174.700 0.102 0.000 0.990 181 T CA -0.529 61.652 62.100 0.135 0.000 0.960 181 T CB 1.935 70.847 68.868 0.074 0.000 0.939 181 T HN 0.204 nan 8.240 nan 0.000 0.439 182 V N 2.287 122.281 119.914 0.134 0.000 2.525 182 V HA 0.642 4.762 4.120 -0.000 0.000 0.299 182 V C 0.893 177.018 176.094 0.052 0.000 1.034 182 V CA -0.526 61.818 62.300 0.073 0.000 0.863 182 V CB 1.343 33.198 31.823 0.053 0.000 0.999 182 V HN 1.197 nan 8.190 nan 0.000 0.423 183 G N 3.599 112.411 108.800 0.020 0.000 2.341 183 G HA2 0.043 4.002 3.960 -0.000 0.000 0.292 183 G HA3 0.043 4.002 3.960 -0.000 0.000 0.292 183 G C 1.275 176.168 174.900 -0.012 0.000 1.021 183 G CA 1.035 46.138 45.100 0.006 0.000 0.905 183 G HN 2.343 nan 8.290 nan 0.000 0.508 184 G N -1.405 107.392 108.800 -0.006 0.000 2.267 184 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.257 184 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.257 184 G C 0.557 175.429 174.900 -0.048 0.000 0.998 184 G CA 0.494 45.581 45.100 -0.021 0.000 0.620 184 G HN 1.364 nan 8.290 nan 0.000 0.529 185 I N 1.723 122.251 120.570 -0.071 0.000 2.416 185 I HA 0.384 4.553 4.170 -0.000 0.000 0.288 185 I C 0.423 176.429 176.117 -0.185 0.000 1.051 185 I CA -0.636 60.562 61.300 -0.171 0.000 1.375 185 I CB 1.455 39.301 38.000 -0.258 0.000 1.407 185 I HN -0.114 nan 8.210 nan 0.000 0.516 186 V N 7.492 127.284 119.914 -0.204 0.000 2.370 186 V HA 0.334 4.454 4.120 -0.000 0.000 0.279 186 V C -0.323 175.683 176.094 -0.147 0.000 1.029 186 V CA -0.424 61.835 62.300 -0.068 0.000 0.870 186 V CB 1.030 32.860 31.823 0.012 0.000 0.984 186 V HN 0.353 nan 8.190 nan 0.000 0.451 187 F N 2.099 122.145 119.950 0.160 0.000 2.436 187 F HA 0.568 5.095 4.527 -0.000 0.000 0.340 187 F C 0.730 176.778 175.800 0.414 0.000 1.113 187 F CA -0.369 57.811 58.000 0.300 0.000 1.022 187 F CB 1.929 40.990 39.000 0.102 0.000 1.128 187 F HN 0.331 nan 8.300 nan 0.000 0.466 188 T N 2.757 117.671 114.554 0.600 0.000 2.797 188 T HA 0.667 5.017 4.350 -0.000 0.000 0.279 188 T C -0.284 174.463 174.700 0.078 0.000 0.991 188 T CA -0.635 61.629 62.100 0.273 0.000 0.979 188 T CB 1.390 70.316 68.868 0.097 0.000 0.943 188 T HN 0.684 nan 8.240 nan 0.000 0.444 189 A N 3.296 125.914 122.820 -0.337 0.000 2.331 189 A HA 0.547 4.866 4.320 -0.000 0.000 0.283 189 A C -0.300 176.905 177.584 -0.631 0.000 1.142 189 A CA -0.545 51.010 52.037 -0.804 0.000 0.812 189 A CB 0.238 18.782 19.000 -0.759 0.000 1.074 189 A HN 0.953 nan 8.150 nan 0.000 0.497 190 H N 3.184 122.103 119.070 -0.252 0.000 2.887 190 H HA 0.281 4.837 4.556 -0.000 0.000 0.300 190 H C -0.805 174.543 175.328 0.035 0.000 1.038 190 H CA -0.526 55.458 56.048 -0.106 0.000 1.352 190 H CB 0.529 30.256 29.762 -0.059 0.000 1.473 190 H HN 0.535 nan 8.280 nan 0.000 0.503 194 A N 0.603 123.355 122.820 -0.115 0.000 2.561 194 A HA 0.689 5.009 4.320 -0.000 0.000 0.234 194 A C 1.133 178.551 177.584 -0.276 0.000 1.055 194 A CA 1.459 53.426 52.037 -0.117 0.000 0.756 194 A CB -0.134 18.860 19.000 -0.010 0.000 0.986 194 A HN 1.520 nan 8.150 nan 0.000 0.505 195 G N 0.285 108.928 108.800 -0.261 0.000 3.620 195 G HA2 -0.114 3.845 3.960 -0.000 0.000 0.112 195 G HA3 -0.114 3.845 3.960 -0.000 0.000 0.112 195 G C 0.971 175.717 174.900 -0.256 0.000 2.274 195 G CA 0.867 45.514 45.100 -0.754 0.000 1.052 195 G HN 0.996 nan 8.290 nan 0.000 0.298 196 H N 1.910 120.801 119.070 -0.298 0.000 2.321 196 H HA 0.084 4.639 4.556 -0.001 0.000 0.295 196 H C 1.529 176.977 175.328 0.200 0.000 1.102 196 H CA 3.030 59.145 56.048 0.112 0.000 1.266 196 H CB -0.045 29.646 29.762 -0.118 0.000 1.363 196 H HN 0.682 nan 8.280 nan 0.000 0.492 197 T N -4.781 109.793 114.554 0.033 0.000 2.906 197 T HA 0.290 4.639 4.350 -0.000 0.000 0.295 197 T C -2.091 172.630 174.700 0.035 0.000 1.075 197 T CA -1.856 60.265 62.100 0.035 0.000 1.005 197 T CB 2.140 70.975 68.868 -0.055 0.000 1.136 197 T HN -0.178 nan 8.240 nan 0.000 0.498 198 P HA 0.033 nan 4.420 nan 0.000 0.216 198 P C 1.405 178.624 177.300 -0.135 0.000 1.150 198 P CA 1.302 64.332 63.100 -0.115 0.000 0.843 198 P CB -0.210 31.340 31.700 -0.249 0.000 0.787 199 G N -1.779 106.940 108.800 -0.135 0.000 3.189 199 G HA2 0.024 3.984 3.960 -0.000 0.000 0.225 199 G HA3 0.024 3.984 3.960 -0.000 0.000 0.225 199 G C 0.236 175.016 174.900 -0.200 0.000 1.159 199 G CA -0.026 44.944 45.100 -0.218 0.000 0.763 199 G HN 0.131 nan 8.290 nan 0.000 0.549 200 S N 0.813 116.442 115.700 -0.119 0.000 2.593 200 S HA 0.303 4.772 4.470 -0.000 0.000 0.300 200 S C 0.209 174.736 174.600 -0.121 0.000 1.267 200 S CA 0.549 58.702 58.200 -0.078 0.000 1.065 200 S CB 0.616 63.759 63.200 -0.095 0.000 0.807 200 S HN 0.262 nan 8.310 nan 0.000 0.499 201 T N 2.497 117.008 114.554 -0.072 0.000 2.916 201 T HA 0.614 4.964 4.350 -0.000 0.000 0.298 201 T C -0.432 174.221 174.700 -0.079 0.000 1.031 201 T CA -0.539 61.494 62.100 -0.111 0.000 0.993 201 T CB 1.677 70.428 68.868 -0.194 0.000 1.045 201 T HN 0.679 nan 8.240 nan 0.000 0.454 202 A N 2.214 124.997 122.820 -0.061 0.000 2.306 202 A HA 0.750 5.069 4.320 -0.000 0.000 0.314 202 A C -1.369 176.234 177.584 0.031 0.000 1.164 202 A CA -0.661 51.397 52.037 0.035 0.000 0.822 202 A CB 0.516 19.552 19.000 0.060 0.000 1.130 202 A HN 0.840 nan 8.150 nan 0.000 0.496 203 W N 0.820 122.365 121.300 0.409 0.000 2.587 203 W HA 0.553 5.212 4.660 -0.001 0.000 0.324 203 W C 0.219 177.128 176.519 0.650 0.000 1.040 203 W CA -0.059 57.623 57.345 0.562 0.000 1.222 203 W CB 2.374 32.187 29.460 0.589 0.000 1.381 203 W HN 0.816 nan 8.180 nan 0.000 0.483 204 T N 0.025 115.105 114.554 0.875 0.000 2.893 204 T HA 0.832 5.181 4.350 -0.000 0.000 0.291 204 T C -1.158 173.945 174.700 0.672 0.000 1.028 204 T CA -0.734 61.717 62.100 0.585 0.000 0.995 204 T CB 1.437 70.510 68.868 0.341 0.000 1.051 204 T HN 0.608 nan 8.240 nan 0.000 0.470 205 W N -0.326 121.034 121.300 0.100 0.000 3.066 205 W HA 0.647 5.307 4.660 -0.001 0.000 0.330 205 W C -1.769 174.706 176.519 -0.073 0.000 1.253 205 W CA -1.132 56.151 57.345 -0.102 0.000 1.187 205 W CB 0.600 29.786 29.460 -0.457 0.000 1.434 205 W HN 0.636 nan 8.180 nan 0.000 0.572 206 T N 2.638 117.206 114.554 0.023 0.000 2.758 206 T HA 0.243 4.593 4.350 -0.000 0.000 0.285 206 T C -0.955 173.756 174.700 0.019 0.000 0.981 206 T CA -0.162 61.911 62.100 -0.045 0.000 0.965 206 T CB 1.153 70.010 68.868 -0.019 0.000 0.927 206 T HN 0.460 nan 8.240 nan 0.000 0.448 207 D N 1.424 121.827 120.400 0.005 0.000 2.595 207 D HA 0.630 5.270 4.640 -0.000 0.000 0.268 207 D C 0.026 176.364 176.300 0.062 0.000 1.181 207 D CA -0.224 53.831 54.000 0.092 0.000 1.085 207 D CB 1.829 42.725 40.800 0.161 0.000 1.186 207 D HN 0.579 nan 8.370 nan 0.000 0.621 208 T N -1.945 112.676 114.554 0.111 0.000 2.906 208 T HA 0.787 5.137 4.350 -0.000 0.000 0.295 208 T C -0.532 174.194 174.700 0.045 0.000 1.075 208 T CA -0.943 61.198 62.100 0.068 0.000 1.005 208 T CB 2.415 71.334 68.868 0.085 0.000 1.136 208 T HN 0.467 nan 8.240 nan 0.000 0.498 209 R N 0.658 121.168 120.500 0.016 0.000 2.604 209 R HA 0.373 4.712 4.340 -0.000 0.000 0.261 209 R C -0.893 175.404 176.300 -0.006 0.000 1.080 209 R CA -0.521 55.575 56.100 -0.005 0.000 0.917 209 R CB 0.840 31.130 30.300 -0.017 0.000 1.252 209 R HN 0.786 nan 8.270 nan 0.000 0.456 210 N N 2.177 120.871 118.700 -0.010 0.000 2.708 210 N HA -0.233 4.507 4.740 -0.000 0.000 0.251 210 N C 0.580 176.089 175.510 -0.001 0.000 1.017 210 N CA 1.908 54.953 53.050 -0.007 0.000 0.742 210 N CB -1.020 37.460 38.487 -0.011 0.000 0.943 210 N HN 1.066 nan 8.380 nan 0.000 0.539 211 G N -2.023 106.780 108.800 0.005 0.000 2.184 211 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.264 211 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.264 211 G C 0.022 174.928 174.900 0.011 0.000 0.975 211 G CA 0.969 46.075 45.100 0.010 0.000 0.642 211 G HN 0.461 nan 8.290 nan 0.000 0.536 212 K N 0.519 120.924 120.400 0.008 0.000 2.328 212 K HA 0.519 4.839 4.320 -0.000 0.000 0.246 212 K C -2.662 173.941 176.600 0.006 0.000 0.955 212 K CA -1.995 54.295 56.287 0.005 0.000 0.817 212 K CB 2.607 35.106 32.500 -0.001 0.000 1.208 212 K HN 0.014 nan 8.250 nan 0.000 0.432 213 P HA 0.087 nan 4.420 nan 0.000 0.268 213 P C -0.553 176.738 177.300 -0.015 0.000 1.205 213 P CA -0.263 62.836 63.100 -0.002 0.000 0.771 213 P CB 0.562 32.259 31.700 -0.004 0.000 0.858 214 V N 4.834 124.732 119.914 -0.027 0.000 2.380 214 V HA 0.282 4.402 4.120 -0.000 0.000 0.286 214 V C 0.608 176.641 176.094 -0.102 0.000 1.015 214 V CA -0.667 61.601 62.300 -0.053 0.000 0.834 214 V CB 1.178 32.972 31.823 -0.048 0.000 1.009 214 V HN 0.421 nan 8.190 nan 0.000 0.428 215 R N 4.895 125.335 120.500 -0.099 0.000 2.291 215 R HA 0.474 4.814 4.340 -0.000 0.000 0.333 215 R C -0.520 175.652 176.300 -0.213 0.000 1.082 215 R CA 0.005 56.022 56.100 -0.137 0.000 0.948 215 R CB 0.422 30.676 30.300 -0.077 0.000 1.009 215 R HN 0.598 nan 8.270 nan 0.000 0.460 216 I N 2.077 122.393 120.570 -0.423 0.000 2.365 216 I HA 0.281 4.451 4.170 -0.000 0.000 0.291 216 I C 0.259 176.078 176.117 -0.497 0.000 1.004 216 I CA -0.349 60.606 61.300 -0.575 0.000 1.311 216 I CB 1.651 38.999 38.000 -1.087 0.000 1.401 216 I HN 0.570 nan 8.210 nan 0.000 0.491 217 A N 6.414 129.084 122.820 -0.250 0.000 2.310 217 A HA 0.367 4.687 4.320 -0.000 0.000 0.304 217 A C -1.165 176.468 177.584 0.082 0.000 1.231 217 A CA -0.358 51.642 52.037 -0.062 0.000 0.799 217 A CB 0.359 19.338 19.000 -0.035 0.000 1.162 217 A HN 0.585 nan 8.150 nan 0.000 0.486 218 Y N 3.250 123.602 120.300 0.087 0.000 2.676 218 Y HA 0.536 5.085 4.550 -0.001 0.000 0.338 218 Y C 0.319 176.337 175.900 0.197 0.000 1.057 218 Y CA -1.267 56.944 58.100 0.186 0.000 1.314 218 Y CB 0.135 38.855 38.460 0.434 0.000 1.164 218 Y HN 0.780 nan 8.280 nan 0.000 0.509 219 A N 4.563 127.373 122.820 -0.016 0.000 2.309 219 A HA 0.378 4.698 4.320 -0.000 0.000 0.298 219 A C -0.152 177.350 177.584 -0.137 0.000 1.165 219 A CA -0.676 51.351 52.037 -0.017 0.000 0.821 219 A CB 0.334 19.416 19.000 0.136 0.000 1.102 219 A HN 0.698 nan 8.150 nan 0.000 0.500 220 D N 1.018 121.364 120.400 -0.090 0.000 2.384 220 D HA 0.272 4.912 4.640 -0.000 0.000 0.244 220 D C 0.434 176.738 176.300 0.006 0.000 1.251 220 D CA 0.311 54.242 54.000 -0.116 0.000 0.961 220 D CB 0.651 41.409 40.800 -0.071 0.000 1.116 220 D HN 0.414 nan 8.370 nan 0.000 0.484 221 S N -0.126 115.520 115.700 -0.091 0.000 2.558 221 S HA 0.171 4.641 4.470 -0.000 0.000 0.291 221 S C 0.193 174.770 174.600 -0.039 0.000 1.306 221 S CA -0.147 57.991 58.200 -0.103 0.000 1.056 221 S CB 0.170 63.019 63.200 -0.586 0.000 0.836 221 S HN 0.251 nan 8.310 nan 0.000 0.504 226 A N 1.438 124.199 122.820 -0.099 0.000 3.355 226 A HA 0.638 4.958 4.320 -0.000 0.000 0.290 226 A C -2.904 174.207 177.584 -0.789 0.000 0.973 226 A CA -1.334 50.254 52.037 -0.749 0.000 0.933 226 A CB 0.274 19.032 19.000 -0.404 0.000 1.138 226 A HN 0.570 nan 8.150 nan 0.000 0.490 227 P HA 0.212 nan 4.420 nan 0.000 0.269 227 P C 1.034 178.382 177.300 0.081 0.000 1.263 227 P CA 1.657 64.715 63.100 -0.070 0.000 0.813 227 P CB 0.411 32.226 31.700 0.190 0.000 0.868 228 G N 2.861 111.698 108.800 0.061 0.000 2.155 228 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.257 228 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.257 228 G C -0.016 174.974 174.900 0.150 0.000 0.983 228 G CA -0.242 44.933 45.100 0.124 0.000 0.676 228 G HN 0.392 nan 8.290 nan 0.000 0.528 229 Y N 0.492 120.694 120.300 -0.162 0.000 2.411 229 Y HA 0.375 4.925 4.550 -0.000 0.000 0.333 229 Y C 1.050 176.876 175.900 -0.124 0.000 1.186 229 Y CA -1.112 56.837 58.100 -0.251 0.000 1.381 229 Y CB 0.565 38.750 38.460 -0.458 0.000 1.273 229 Y HN 0.352 nan 8.280 nan 0.000 0.546 230 Q N 3.471 123.331 119.800 0.100 0.000 2.307 230 Q HA 0.197 4.537 4.340 -0.000 0.000 0.259 230 Q C 0.043 176.072 176.000 0.049 0.000 0.998 230 Q CA -0.091 55.741 55.803 0.049 0.000 0.923 230 Q CB 0.410 29.174 28.738 0.043 0.000 1.196 230 Q HN 0.865 nan 8.270 nan 0.000 0.416 231 L N 2.561 123.771 121.223 -0.022 0.000 2.168 231 L HA 0.021 4.361 4.340 -0.000 0.000 0.203 231 L C 0.605 177.467 176.870 -0.012 0.000 1.078 231 L CA 0.685 55.500 54.840 -0.042 0.000 0.780 231 L CB -0.019 41.918 42.059 -0.203 0.000 0.939 231 L HN 0.615 nan 8.230 nan 0.000 0.451 232 Q N 0.085 119.870 119.800 -0.024 0.000 2.241 232 Q HA 0.394 4.734 4.340 -0.000 0.000 0.254 232 Q C 0.633 176.633 176.000 0.000 0.000 0.917 232 Q CA 0.156 55.954 55.803 -0.007 0.000 0.919 232 Q CB 1.470 30.197 28.738 -0.018 0.000 1.237 232 Q HN 0.337 nan 8.270 nan 0.000 0.434 233 G N 2.636 111.439 108.800 0.005 0.000 2.249 233 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.273 233 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.273 233 G C -0.123 174.776 174.900 -0.002 0.000 1.036 233 G CA 0.105 45.204 45.100 -0.002 0.000 0.824 233 G HN 0.620 nan 8.290 nan 0.000 0.504 234 N N 0.701 119.407 118.700 0.010 0.000 2.405 234 N HA 0.239 4.979 4.740 -0.000 0.000 0.260 234 N C -0.273 175.239 175.510 0.003 0.000 1.152 234 N CA -1.593 51.467 53.050 0.017 0.000 0.948 234 N CB 1.387 39.909 38.487 0.059 0.000 1.111 234 N HN 0.128 nan 8.380 nan 0.000 0.485 235 P HA -0.079 nan 4.420 nan 0.000 0.220 235 P C 0.795 178.070 177.300 -0.041 0.000 1.148 235 P CA 0.874 63.955 63.100 -0.032 0.000 0.803 235 P CB 0.507 32.188 31.700 -0.033 0.000 0.782 236 R N -1.960 118.509 120.500 -0.051 0.000 2.275 236 R HA 0.034 4.373 4.340 -0.000 0.000 0.199 236 R C 0.328 176.604 176.300 -0.039 0.000 0.989 236 R CA 0.520 56.568 56.100 -0.085 0.000 1.016 236 R CB -0.501 29.702 30.300 -0.162 0.000 0.918 236 R HN 0.261 nan 8.270 nan 0.000 0.473 237 Y N 0.231 120.462 120.300 -0.115 0.000 2.516 237 Y HA 0.320 4.870 4.550 -0.000 0.000 0.329 237 Y C -2.213 173.654 175.900 -0.054 0.000 1.095 237 Y CA -3.531 54.529 58.100 -0.066 0.000 1.213 237 Y CB 1.271 39.715 38.460 -0.026 0.000 1.109 237 Y HN -0.118 nan 8.280 nan 0.000 0.630 238 P HA -0.118 nan 4.420 nan 0.000 0.218 238 P C 0.662 177.880 177.300 -0.136 0.000 1.148 238 P CA 1.793 64.817 63.100 -0.127 0.000 0.822 238 P CB 0.280 31.774 31.700 -0.344 0.000 0.784 239 H N -1.719 117.475 119.070 0.207 0.000 2.488 239 H HA 0.218 4.774 4.556 -0.000 0.000 0.294 239 H C 1.606 176.952 175.328 0.030 0.000 1.088 239 H CA -0.373 55.753 56.048 0.130 0.000 1.086 239 H CB -0.555 29.293 29.762 0.143 0.000 1.569 239 H HN 0.115 nan 8.280 nan 0.000 0.548 240 L N 0.158 121.301 121.223 -0.132 0.000 2.013 240 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 240 L C 1.844 178.683 176.870 -0.052 0.000 1.073 240 L CA 1.504 55.987 54.840 -0.596 0.000 0.753 240 L CB -0.195 41.537 42.059 -0.545 0.000 0.890 240 L HN 0.178 nan 8.230 nan 0.000 0.432 241 I N -0.246 120.370 120.570 0.077 0.000 2.179 241 I HA -0.318 3.852 4.170 -0.000 0.000 0.242 241 I C 2.558 178.711 176.117 0.059 0.000 1.088 241 I CA 1.732 63.135 61.300 0.173 0.000 1.357 241 I CB -0.385 37.735 38.000 0.201 0.000 1.051 241 I HN 0.411 nan 8.210 nan 0.000 0.409 242 E N 0.970 121.206 120.200 0.060 0.000 2.118 242 E HA -0.273 4.077 4.350 -0.000 0.000 0.195 242 E C 1.627 178.196 176.600 -0.052 0.000 0.992 242 E CA 1.627 58.035 56.400 0.012 0.000 0.804 242 E CB 0.096 29.811 29.700 0.026 0.000 0.741 242 E HN 0.392 nan 8.360 nan 0.000 0.458 243 D N -0.569 119.811 120.400 -0.033 0.000 2.117 243 D HA -0.145 4.495 4.640 -0.000 0.000 0.198 243 D C 1.615 177.743 176.300 -0.287 0.000 0.982 243 D CA 0.946 54.892 54.000 -0.090 0.000 0.828 243 D CB -0.373 40.439 40.800 0.020 0.000 0.967 243 D HN 0.298 nan 8.370 nan 0.000 0.464 244 Y N 1.179 121.191 120.300 -0.480 0.000 2.181 244 Y HA -0.120 4.430 4.550 -0.000 0.000 0.288 244 Y C 2.547 177.635 175.900 -1.354 0.000 1.146 244 Y CA 1.291 58.817 58.100 -0.958 0.000 1.164 244 Y CB 0.006 37.699 38.460 -1.277 0.000 0.982 244 Y HN -0.101 nan 8.280 nan 0.000 0.515 245 R N -0.405 119.708 120.500 -0.645 0.000 2.096 245 R HA -0.180 4.159 4.340 -0.000 0.000 0.235 245 R C 2.359 178.498 176.300 -0.268 0.000 1.127 245 R CA 1.479 57.353 56.100 -0.378 0.000 0.968 245 R CB -0.335 29.920 30.300 -0.075 0.000 0.861 245 R HN 0.302 nan 8.270 nan 0.000 0.440 246 R N 0.449 120.806 120.500 -0.237 0.000 2.092 246 R HA -0.061 4.279 4.340 -0.000 0.000 0.231 246 R C 2.119 178.314 176.300 -0.174 0.000 1.119 246 R CA 1.643 57.655 56.100 -0.146 0.000 0.970 246 R CB 0.012 30.250 30.300 -0.103 0.000 0.864 246 R HN 0.059 nan 8.270 nan 0.000 0.440 247 S N 0.332 115.844 115.700 -0.313 0.000 2.382 247 S HA -0.096 4.374 4.470 -0.000 0.000 0.228 247 S C 1.475 175.963 174.600 -0.185 0.000 1.027 247 S CA 1.100 59.130 58.200 -0.283 0.000 0.991 247 S CB -0.270 62.683 63.200 -0.412 0.000 0.823 247 S HN 0.241 nan 8.310 nan 0.000 0.469 248 F N 2.061 121.940 119.950 -0.120 0.000 2.126 248 F HA -0.060 4.467 4.527 -0.000 0.000 0.299 248 F C 2.594 178.346 175.800 -0.080 0.000 1.096 248 F CA 0.271 58.201 58.000 -0.118 0.000 1.255 248 F CB -1.410 37.519 39.000 -0.118 0.000 0.997 248 F HN 0.194 nan 8.300 nan 0.000 0.479 249 A N -0.572 122.305 122.820 0.096 0.000 1.930 249 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 249 A C 2.285 179.881 177.584 0.021 0.000 1.175 249 A CA 2.112 54.178 52.037 0.048 0.000 0.627 249 A CB -1.269 17.745 19.000 0.024 0.000 0.815 249 A HN 0.357 nan 8.150 nan 0.000 0.443 250 T N -0.409 114.145 114.554 0.001 0.000 2.737 250 T HA -0.104 4.246 4.350 -0.000 0.000 0.265 250 T C 1.887 176.581 174.700 -0.010 0.000 1.038 250 T CA 1.612 63.710 62.100 -0.004 0.000 1.144 250 T CB -0.352 68.513 68.868 -0.005 0.000 0.866 250 T HN 0.149 nan 8.240 nan 0.000 0.434 251 V N 1.588 121.509 119.914 0.011 0.000 2.358 251 V HA -0.145 3.975 4.120 -0.000 0.000 0.246 251 V C 2.585 178.699 176.094 0.033 0.000 1.047 251 V CA 1.747 64.066 62.300 0.031 0.000 1.035 251 V CB -0.626 31.238 31.823 0.069 0.000 0.658 251 V HN 0.382 nan 8.190 nan 0.000 0.452 252 R N 0.788 121.309 120.500 0.035 0.000 2.105 252 R HA -0.166 4.174 4.340 -0.000 0.000 0.239 252 R C 1.844 178.150 176.300 0.010 0.000 1.135 252 R CA 1.911 58.028 56.100 0.027 0.000 0.967 252 R CB -0.326 29.991 30.300 0.028 0.000 0.861 252 R HN 0.482 nan 8.270 nan 0.000 0.442 253 A N 0.646 123.464 122.820 -0.004 0.000 2.275 253 A HA 0.259 4.579 4.320 -0.000 0.000 0.212 253 A C 0.595 178.154 177.584 -0.042 0.000 1.201 253 A CA -0.370 51.658 52.037 -0.014 0.000 0.843 253 A CB 0.023 19.020 19.000 -0.005 0.000 0.873 253 A HN 0.200 nan 8.150 nan 0.000 0.492 254 L N 1.439 122.617 121.223 -0.076 0.000 2.483 254 L HA 0.174 4.514 4.340 -0.000 0.000 0.275 254 L C -1.828 174.988 176.870 -0.090 0.000 1.220 254 L CA -1.491 53.255 54.840 -0.156 0.000 0.833 254 L CB 0.148 42.092 42.059 -0.191 0.000 1.102 254 L HN 0.161 nan 8.230 nan 0.000 0.490 255 P HA 0.005 nan 4.420 nan 0.000 0.271 255 P C -0.690 176.576 177.300 -0.056 0.000 1.233 255 P CA -0.170 62.904 63.100 -0.042 0.000 0.764 255 P CB 0.697 32.391 31.700 -0.011 0.000 0.825 256 c N 4.478 123.052 118.600 -0.043 0.000 3.392 256 c HA 0.135 4.705 4.570 -0.000 0.000 0.217 256 c C 1.191 175.264 174.090 -0.029 0.000 1.222 256 c CA -0.454 55.851 56.329 -0.040 0.000 1.200 256 c CB -0.847 41.651 42.510 -0.019 0.000 1.818 256 c HN 0.527 nan 8.230 nan 0.000 0.586 257 D N 0.808 121.183 120.400 -0.042 0.000 2.178 257 D HA 0.020 4.660 4.640 -0.000 0.000 0.202 257 D C 0.663 176.954 176.300 -0.014 0.000 0.974 257 D CA 1.444 55.426 54.000 -0.030 0.000 0.841 257 D CB 0.483 41.260 40.800 -0.039 0.000 0.953 257 D HN 0.420 nan 8.370 nan 0.000 0.478 258 V N 1.300 121.204 119.914 -0.017 0.000 2.623 258 V HA 0.240 4.360 4.120 -0.000 0.000 0.304 258 V C -0.744 175.381 176.094 0.052 0.000 1.054 258 V CA -1.018 61.312 62.300 0.050 0.000 0.882 258 V CB 2.640 34.511 31.823 0.079 0.000 1.002 258 V HN -0.086 nan 8.190 nan 0.000 0.424 259 L N 6.404 127.705 121.223 0.131 0.000 2.295 259 L HA 0.793 5.132 4.340 -0.000 0.000 0.285 259 L C -0.997 175.995 176.870 0.203 0.000 1.035 259 L CA 0.264 55.170 54.840 0.110 0.000 0.806 259 L CB 1.227 43.329 42.059 0.072 0.000 1.214 259 L HN 0.576 nan 8.230 nan 0.000 0.426 260 L N 3.764 125.036 121.223 0.082 0.000 2.354 260 L HA 0.826 5.166 4.340 -0.000 0.000 0.264 260 L C -0.256 176.679 176.870 0.109 0.000 1.008 260 L CA -0.426 54.405 54.840 -0.014 0.000 0.819 260 L CB 2.460 44.462 42.059 -0.096 0.000 1.339 260 L HN 0.781 nan 8.230 nan 0.000 0.420 261 T N -2.467 112.108 114.554 0.035 0.000 2.906 261 T HA 0.459 4.809 4.350 -0.000 0.000 0.295 261 T C -2.470 172.281 174.700 0.085 0.000 1.061 261 T CA -1.961 60.108 62.100 -0.051 0.000 1.000 261 T CB 2.139 70.875 68.868 -0.219 0.000 1.103 261 T HN 0.192 nan 8.240 nan 0.000 0.486 262 P HA -0.098 nan 4.420 nan 0.000 0.216 262 P C 0.249 177.457 177.300 -0.153 0.000 1.153 262 P CA 1.182 64.247 63.100 -0.058 0.000 0.858 262 P CB -0.038 31.390 31.700 -0.453 0.000 0.789 263 H N -1.089 117.984 119.070 0.004 0.000 2.641 263 H HA 0.143 4.699 4.556 0.000 0.000 0.295 263 H C -1.398 173.880 175.328 -0.084 0.000 1.070 263 H CA -1.881 54.121 56.048 -0.076 0.000 1.257 263 H CB 0.993 30.709 29.762 -0.076 0.000 1.393 263 H HN 0.132 nan 8.280 nan 0.000 0.464 264 P HA -0.141 nan 4.420 nan 0.000 0.218 264 P C 1.631 178.901 177.300 -0.051 0.000 1.148 264 P CA 1.094 64.076 63.100 -0.196 0.000 0.822 264 P CB 0.098 31.373 31.700 -0.708 0.000 0.784 265 G N 0.697 109.491 108.800 -0.010 0.000 2.450 265 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.220 265 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.220 265 G C 1.805 176.737 174.900 0.054 0.000 1.130 265 G CA 0.926 46.046 45.100 0.033 0.000 0.760 265 G HN 0.380 nan 8.290 nan 0.000 0.557 266 A N 0.890 123.749 122.820 0.065 0.000 2.019 266 A HA 0.054 4.374 4.320 -0.000 0.000 0.219 266 A C 2.442 180.027 177.584 0.002 0.000 1.164 266 A CA 2.219 54.309 52.037 0.089 0.000 0.644 266 A CB -0.312 18.768 19.000 0.134 0.000 0.805 266 A HN 0.772 nan 8.150 nan 0.000 0.449 267 S N -2.281 113.385 115.700 -0.057 0.000 2.568 267 S HA 0.257 4.727 4.470 -0.000 0.000 0.232 267 S C 0.359 174.999 174.600 0.066 0.000 0.975 267 S CA 0.239 58.413 58.200 -0.045 0.000 0.949 267 S CB -0.229 62.941 63.200 -0.049 0.000 0.829 267 S HN 0.477 nan 8.310 nan 0.000 0.479 268 N N -0.139 118.589 118.700 0.046 0.000 2.818 268 N HA -0.124 4.616 4.740 -0.000 0.000 0.250 268 N C -1.095 174.380 175.510 -0.059 0.000 1.108 268 N CA 0.794 53.839 53.050 -0.009 0.000 0.745 268 N CB -2.043 36.416 38.487 -0.047 0.000 1.104 268 N HN 0.680 nan 8.380 nan 0.000 0.557 269 W N 0.604 121.815 121.300 -0.148 0.000 2.251 269 W HA 0.399 5.058 4.660 -0.001 0.000 0.329 269 W C 0.587 176.965 176.519 -0.235 0.000 1.234 269 W CA 0.144 57.369 57.345 -0.200 0.000 1.228 269 W CB 0.635 29.895 29.460 -0.333 0.000 1.135 269 W HN -0.004 nan 8.180 nan 0.000 0.576 270 D N 1.852 122.294 120.400 0.069 0.000 2.375 270 D HA 0.092 4.731 4.640 -0.000 0.000 0.259 270 D C 0.187 176.607 176.300 0.200 0.000 1.235 270 D CA -0.539 53.493 54.000 0.055 0.000 0.924 270 D CB 0.160 40.980 40.800 0.032 0.000 1.143 270 D HN 0.216 nan 8.370 nan 0.000 0.529 271 Y N 1.621 122.051 120.300 0.216 0.000 2.403 271 Y HA -0.001 4.549 4.550 -0.000 0.000 0.291 271 Y C 2.296 178.277 175.900 0.136 0.000 1.143 271 Y CA 1.019 59.235 58.100 0.194 0.000 1.257 271 Y CB -0.567 37.973 38.460 0.134 0.000 0.984 271 Y HN 0.526 nan 8.280 nan 0.000 0.550 272 A N -0.654 122.317 122.820 0.250 0.000 2.208 272 A HA 0.329 4.649 4.320 -0.000 0.000 0.209 272 A C 2.082 179.742 177.584 0.127 0.000 1.161 272 A CA 0.780 52.915 52.037 0.164 0.000 0.782 272 A CB -0.630 18.445 19.000 0.125 0.000 0.816 272 A HN 0.242 nan 8.150 nan 0.000 0.477 273 A N -1.103 121.795 122.820 0.131 0.000 2.337 273 A HA 0.480 4.800 4.320 -0.000 0.000 0.227 273 A C 1.660 179.292 177.584 0.080 0.000 1.259 273 A CA 1.030 53.117 52.037 0.083 0.000 0.870 273 A CB -1.122 17.910 19.000 0.053 0.000 0.927 273 A HN 1.702 nan 8.150 nan 0.000 0.497 274 G N 0.152 109.017 108.800 0.109 0.000 2.629 274 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.313 274 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.313 274 G C 1.530 176.476 174.900 0.076 0.000 1.217 274 G CA 1.246 46.401 45.100 0.092 0.000 0.994 274 G HN 1.503 nan 8.290 nan 0.000 0.549 275 A N -0.308 122.538 122.820 0.044 0.000 2.125 275 A HA 0.238 4.557 4.320 -0.000 0.000 0.219 275 A C 1.784 179.367 177.584 -0.002 0.000 1.156 275 A CA 2.190 54.240 52.037 0.021 0.000 0.671 275 A CB -0.172 18.835 19.000 0.011 0.000 0.794 275 A HN 0.545 nan 8.150 nan 0.000 0.459 290 G N 0.068 108.452 108.800 -0.693 0.000 3.126 290 G HA2 0.440 4.400 3.960 -0.000 0.000 0.224 290 G HA3 0.440 4.400 3.960 -0.000 0.000 0.224 290 G C 1.231 175.635 174.900 -0.827 0.000 1.142 290 G CA 1.289 45.410 45.100 -1.633 0.000 0.759 290 G HN 1.036 nan 8.290 nan 0.000 0.550 291 A N 1.548 124.096 122.820 -0.454 0.000 1.908 291 A HA -0.017 4.303 4.320 -0.000 0.000 0.218 291 A C 2.066 179.490 177.584 -0.267 0.000 1.181 291 A CA 1.355 53.223 52.037 -0.281 0.000 0.627 291 A CB -0.181 18.713 19.000 -0.176 0.000 0.818 291 A HN 0.332 nan 8.150 nan 0.000 0.445 292 K N -0.022 120.206 120.400 -0.286 0.000 2.417 292 K HA 0.386 4.706 4.320 -0.000 0.000 0.196 292 K C 0.464 176.927 176.600 -0.229 0.000 1.023 292 K CA 0.164 56.328 56.287 -0.205 0.000 1.122 292 K CB 0.014 32.424 32.500 -0.149 0.000 0.850 292 K HN 0.430 nan 8.250 nan 0.000 0.521 293 A N 1.656 124.254 122.820 -0.370 0.000 2.540 293 A HA 0.104 4.424 4.320 -0.000 0.000 0.239 293 A C 0.292 177.805 177.584 -0.119 0.000 1.061 293 A CA -0.164 51.683 52.037 -0.318 0.000 0.758 293 A CB 0.014 18.725 19.000 -0.481 0.000 0.991 293 A HN 0.259 nan 8.150 nan 0.000 0.502 294 L N 1.806 123.006 121.223 -0.038 0.000 2.473 294 L HA 0.235 4.575 4.340 -0.000 0.000 0.268 294 L C 1.475 178.363 176.870 0.030 0.000 1.215 294 L CA -0.242 54.604 54.840 0.011 0.000 0.823 294 L CB 0.329 42.424 42.059 0.060 0.000 1.099 294 L HN 0.931 nan 8.230 nan 0.000 0.483 295 T N -2.673 111.903 114.554 0.036 0.000 2.828 295 T HA 0.067 4.417 4.350 -0.000 0.000 0.290 295 T C 1.210 175.964 174.700 0.091 0.000 1.019 295 T CA -0.900 61.227 62.100 0.045 0.000 1.031 295 T CB 0.962 69.847 68.868 0.028 0.000 1.001 295 T HN 0.657 nan 8.240 nan 0.000 0.531 296 c N 0.953 119.605 118.600 0.087 0.000 2.413 296 c HA -0.042 4.528 4.570 -0.000 0.000 0.276 296 c C 2.871 177.036 174.090 0.126 0.000 1.248 296 c CA 0.625 57.036 56.329 0.137 0.000 1.742 296 c CB -1.214 41.345 42.510 0.082 0.000 2.017 296 c HN 0.994 nan 8.230 nan 0.000 0.481 297 K N 1.142 121.583 120.400 0.067 0.000 2.063 297 K HA -0.154 4.165 4.320 -0.000 0.000 0.208 297 K C 2.238 178.861 176.600 0.039 0.000 1.048 297 K CA 1.766 58.077 56.287 0.040 0.000 0.928 297 K CB -0.326 32.187 32.500 0.021 0.000 0.713 297 K HN 0.512 nan 8.250 nan 0.000 0.442 298 A N 0.547 123.402 122.820 0.058 0.000 1.929 298 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 298 A C 2.057 179.697 177.584 0.094 0.000 1.176 298 A CA 1.124 53.193 52.037 0.053 0.000 0.628 298 A CB -0.673 18.357 19.000 0.050 0.000 0.816 298 A HN 0.406 nan 8.150 nan 0.000 0.444 299 Y N 0.940 121.240 120.300 -0.001 0.000 2.145 299 Y HA -0.115 4.435 4.550 -0.001 0.000 0.286 299 Y C 2.620 178.515 175.900 -0.009 0.000 1.145 299 Y CA 1.127 59.231 58.100 0.008 0.000 1.148 299 Y CB -0.843 37.636 38.460 0.031 0.000 0.981 299 Y HN 0.294 nan 8.280 nan 0.000 0.507 300 A N -0.179 122.560 122.820 -0.135 0.000 1.902 300 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 300 A C 2.018 179.431 177.584 -0.285 0.000 1.181 300 A CA 2.110 54.015 52.037 -0.220 0.000 0.623 300 A CB -1.193 17.781 19.000 -0.043 0.000 0.818 300 A HN 0.610 nan 8.150 nan 0.000 0.443 301 D N -0.614 119.685 120.400 -0.167 0.000 2.117 301 D HA 0.008 4.647 4.640 -0.000 0.000 0.198 301 D C 2.040 178.221 176.300 -0.199 0.000 0.982 301 D CA 1.496 55.394 54.000 -0.170 0.000 0.828 301 D CB -0.170 40.580 40.800 -0.082 0.000 0.967 301 D HN 0.340 nan 8.370 nan 0.000 0.464 302 A N 0.487 123.222 122.820 -0.141 0.000 1.902 302 A HA 0.023 4.343 4.320 -0.000 0.000 0.217 302 A C 2.365 179.841 177.584 -0.180 0.000 1.181 302 A CA 2.049 54.022 52.037 -0.107 0.000 0.623 302 A CB -1.100 17.892 19.000 -0.015 0.000 0.818 302 A HN 0.336 nan 8.150 nan 0.000 0.443 303 A N -0.317 122.325 122.820 -0.297 0.000 1.902 303 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 303 A C 2.027 179.268 177.584 -0.572 0.000 1.181 303 A CA 1.900 53.730 52.037 -0.345 0.000 0.623 303 A CB -0.545 18.211 19.000 -0.408 0.000 0.818 303 A HN 0.685 nan 8.150 nan 0.000 0.443 304 E N -0.628 118.983 120.200 -0.981 0.000 2.051 304 E HA -0.230 4.120 4.350 -0.000 0.000 0.192 304 E C 2.155 178.559 176.600 -0.326 0.000 0.991 304 E CA 1.289 57.061 56.400 -1.047 0.000 0.799 304 E CB -0.130 29.044 29.700 -0.877 0.000 0.748 304 E HN 0.586 nan 8.360 nan 0.000 0.449 305 Q N 0.718 120.380 119.800 -0.231 0.000 2.061 305 Q HA -0.187 4.153 4.340 -0.000 0.000 0.204 305 Q C 2.151 178.112 176.000 -0.065 0.000 0.984 305 Q CA 1.415 57.153 55.803 -0.107 0.000 0.846 305 Q CB -0.295 28.391 28.738 -0.087 0.000 0.902 305 Q HN 0.308 nan 8.270 nan 0.000 0.421 306 K N -0.159 120.202 120.400 -0.065 0.000 2.063 306 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 306 K C 2.017 178.613 176.600 -0.006 0.000 1.048 306 K CA 1.110 57.380 56.287 -0.028 0.000 0.928 306 K CB -0.286 32.208 32.500 -0.011 0.000 0.713 306 K HN 0.085 nan 8.250 nan 0.000 0.442 307 F N 2.605 122.481 119.950 -0.123 0.000 2.113 307 F HA -0.210 4.317 4.527 0.000 0.000 0.297 307 F C 1.732 177.490 175.800 -0.069 0.000 1.103 307 F CA 1.583 59.533 58.000 -0.083 0.000 1.248 307 F CB -0.075 38.951 39.000 0.043 0.000 0.999 307 F HN 0.007 nan 8.300 nan 0.000 0.475 308 D N 0.106 120.568 120.400 0.105 0.000 2.123 308 D HA -0.155 4.485 4.640 -0.000 0.000 0.196 308 D C 2.459 178.713 176.300 -0.076 0.000 0.992 308 D CA 1.520 55.532 54.000 0.018 0.000 0.833 308 D CB -1.102 39.724 40.800 0.043 0.000 0.954 308 D HN 0.452 nan 8.370 nan 0.000 0.455 309 G N 0.395 109.151 108.800 -0.073 0.000 2.418 309 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.217 309 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.217 309 G C 1.487 176.314 174.900 -0.121 0.000 1.158 309 G CA 0.720 45.773 45.100 -0.080 0.000 0.771 309 G HN 0.305 nan 8.290 nan 0.000 0.545 310 Q N -0.748 118.943 119.800 -0.182 0.000 2.124 310 Q HA -0.049 4.291 4.340 -0.000 0.000 0.202 310 Q C 2.447 178.284 176.000 -0.271 0.000 0.977 310 Q CA 0.896 56.561 55.803 -0.231 0.000 0.850 310 Q CB -0.183 28.369 28.738 -0.310 0.000 0.901 310 Q HN 0.380 nan 8.270 nan 0.000 0.429 311 L N 0.404 121.416 121.223 -0.352 0.000 2.046 311 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 311 L C 2.207 178.985 176.870 -0.153 0.000 1.077 311 L CA 2.135 56.799 54.840 -0.292 0.000 0.747 311 L CB -0.889 40.995 42.059 -0.291 0.000 0.896 311 L HN 0.260 nan 8.230 nan 0.000 0.432 312 A N -1.017 121.733 122.820 -0.116 0.000 1.933 312 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 312 A C 2.331 179.874 177.584 -0.069 0.000 1.175 312 A CA 1.809 53.803 52.037 -0.073 0.000 0.628 312 A CB -0.435 18.532 19.000 -0.055 0.000 0.814 312 A HN 0.455 nan 8.150 nan 0.000 0.444 313 K N -0.614 119.737 120.400 -0.081 0.000 2.097 313 K HA -0.133 4.187 4.320 -0.000 0.000 0.205 313 K C 2.092 178.653 176.600 -0.065 0.000 1.050 313 K CA 1.356 57.604 56.287 -0.066 0.000 0.938 313 K CB -0.071 32.388 32.500 -0.067 0.000 0.718 313 K HN 0.708 nan 8.250 nan 0.000 0.442 314 E N 0.388 120.535 120.200 -0.087 0.000 2.047 314 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 314 E C 1.568 178.135 176.600 -0.055 0.000 0.987 314 E CA 1.448 57.802 56.400 -0.076 0.000 0.799 314 E CB 0.130 29.767 29.700 -0.104 0.000 0.752 314 E HN 0.132 nan 8.360 nan 0.000 0.449 315 T N 0.531 115.051 114.554 -0.057 0.000 2.720 315 T HA -0.146 4.204 4.350 -0.000 0.000 0.268 315 T C 1.602 176.284 174.700 -0.030 0.000 1.037 315 T CA 1.342 63.419 62.100 -0.039 0.000 1.144 315 T CB -0.264 68.582 68.868 -0.037 0.000 0.864 315 T HN 0.305 nan 8.240 nan 0.000 0.444 316 A N 0.720 123.520 122.820 -0.033 0.000 2.261 316 A HA 0.525 4.845 4.320 -0.000 0.000 0.208 316 A C 1.279 178.850 177.584 -0.022 0.000 1.223 316 A CA 0.603 52.625 52.037 -0.025 0.000 0.833 316 A CB -1.172 17.813 19.000 -0.025 0.000 0.830 316 A HN 0.826 nan 8.150 nan 0.000 0.483 317 G N 0.000 108.786 108.800 -0.023 0.000 5.446 317 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 317 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 317 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 317 G HN 0.000 nan 8.290 nan 0.000 0.925