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 1eo3_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLRSDLINAL YDENQKYDVC GIISAEGKIY PLGSDTKVLS TIFELFSRPI DATA SEQUENCE INKIAEKHGY IVEEPKQQNH YPDFTLYKPS EPNKKIAIDI KTTYTNXXXE DATA SEQUENCE KIKFTLGGYT SFIRNNTKNI VYPFDQYIAH WIIGYVYTRV XXXXXSLKTY DATA SEQUENCE NINELNEIPK PYKGVKVFLQ DKWVIAGDLA GSGNTTNIGS IHAHYKDFVE DATA SEQUENCE GKGIFDSEDE FLDYWRNYER TSQLRNDKYN NISEYRNWIY RGRK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.518 174.600 -0.137 0.000 1.055 2 S CA 0.000 58.240 58.200 0.066 0.000 1.107 2 S CB 0.000 63.207 63.200 0.011 0.000 0.593 3 L N 1.496 122.454 121.223 -0.441 0.000 2.012 3 L HA 0.122 4.471 4.340 0.015 0.000 0.210 3 L C 2.675 179.368 176.870 -0.296 0.000 1.073 3 L CA 2.328 56.710 54.840 -0.764 0.000 0.748 3 L CB -0.774 40.965 42.059 -0.534 0.000 0.891 3 L HN 0.851 nan 8.230 nan 0.000 0.431 4 R N -0.555 119.830 120.500 -0.191 0.000 2.082 4 R HA -0.184 4.165 4.340 0.015 0.000 0.234 4 R C 2.507 178.624 176.300 -0.305 0.000 1.136 4 R CA 2.049 57.912 56.100 -0.396 0.000 0.935 4 R CB -0.458 29.511 30.300 -0.552 0.000 0.842 4 R HN 0.715 nan 8.270 nan 0.000 0.430 5 S N 0.579 116.163 115.700 -0.194 0.000 2.359 5 S HA -0.175 4.304 4.470 0.015 0.000 0.224 5 S C 1.578 176.117 174.600 -0.101 0.000 1.035 5 S CA 1.626 59.747 58.200 -0.131 0.000 1.018 5 S CB -0.518 62.646 63.200 -0.061 0.000 0.876 5 S HN 0.318 nan 8.310 nan 0.000 0.448 6 D N 1.270 121.635 120.400 -0.059 0.000 2.149 6 D HA -0.022 4.627 4.640 0.015 0.000 0.198 6 D C 1.863 178.127 176.300 -0.060 0.000 0.990 6 D CA 0.861 54.858 54.000 -0.004 0.000 0.839 6 D CB -0.486 40.397 40.800 0.138 0.000 0.948 6 D HN 0.350 nan 8.370 nan 0.000 0.460 7 L N 0.729 121.880 121.223 -0.121 0.000 2.027 7 L HA -0.036 4.312 4.340 0.015 0.000 0.206 7 L C 2.126 178.875 176.870 -0.201 0.000 1.074 7 L CA 1.253 56.010 54.840 -0.139 0.000 0.745 7 L CB -0.438 41.546 42.059 -0.124 0.000 0.898 7 L HN 0.004 nan 8.230 nan 0.000 0.433 8 I N -0.357 120.051 120.570 -0.271 0.000 2.361 8 I HA -0.267 3.912 4.170 0.015 0.000 0.251 8 I C 1.962 177.838 176.117 -0.401 0.000 1.133 8 I CA 0.843 61.899 61.300 -0.408 0.000 1.413 8 I CB -0.553 37.203 38.000 -0.405 0.000 1.073 8 I HN 0.369 nan 8.210 nan 0.000 0.424 9 N N 1.348 119.941 118.700 -0.180 0.000 2.106 9 N HA -0.091 4.658 4.740 0.015 0.000 0.188 9 N C 1.956 177.453 175.510 -0.022 0.000 1.029 9 N CA 1.684 54.709 53.050 -0.041 0.000 0.848 9 N CB -0.369 38.117 38.487 -0.001 0.000 1.007 9 N HN 0.307 nan 8.380 nan 0.000 0.423 10 A N 0.893 123.684 122.820 -0.049 0.000 1.933 10 A HA -0.040 4.289 4.320 0.015 0.000 0.218 10 A C 2.345 179.908 177.584 -0.035 0.000 1.175 10 A CA 0.901 52.921 52.037 -0.028 0.000 0.628 10 A CB -0.672 18.302 19.000 -0.043 0.000 0.814 10 A HN 0.232 nan 8.150 nan 0.000 0.444 11 L N -2.094 119.062 121.223 -0.111 0.000 2.093 11 L HA -0.169 4.180 4.340 0.015 0.000 0.208 11 L C 2.514 179.385 176.870 0.000 0.000 1.085 11 L CA 1.102 55.881 54.840 -0.102 0.000 0.755 11 L CB -0.591 41.328 42.059 -0.233 0.000 0.904 11 L HN 0.397 nan 8.230 nan 0.000 0.435 12 Y N 0.171 120.476 120.300 0.010 0.000 2.242 12 Y HA -0.229 4.330 4.550 0.014 0.000 0.291 12 Y C 2.363 178.294 175.900 0.052 0.000 1.137 12 Y CA 0.881 58.996 58.100 0.025 0.000 1.181 12 Y CB -0.675 37.794 38.460 0.015 0.000 0.989 12 Y HN 0.202 nan 8.280 nan 0.000 0.527 13 D N -0.312 120.208 120.400 0.200 0.000 2.084 13 D HA -0.160 4.489 4.640 0.015 0.000 0.194 13 D C 2.157 178.559 176.300 0.170 0.000 0.990 13 D CA 1.438 55.523 54.000 0.142 0.000 0.826 13 D CB -0.117 40.741 40.800 0.096 0.000 0.971 13 D HN 0.185 nan 8.370 nan 0.000 0.453 14 E N 0.312 120.625 120.200 0.189 0.000 2.085 14 E HA -0.210 4.149 4.350 0.015 0.000 0.194 14 E C 1.667 178.588 176.600 0.535 0.000 0.994 14 E CA 1.186 57.764 56.400 0.297 0.000 0.801 14 E CB -0.287 29.429 29.700 0.026 0.000 0.743 14 E HN 0.137 nan 8.360 nan 0.000 0.453 15 N N -0.435 118.533 118.700 0.446 0.000 2.120 15 N HA -0.167 4.582 4.740 0.015 0.000 0.188 15 N C 1.690 177.327 175.510 0.212 0.000 1.024 15 N CA 1.335 54.606 53.050 0.368 0.000 0.852 15 N CB -0.082 38.562 38.487 0.261 0.000 1.003 15 N HN 0.091 nan 8.380 nan 0.000 0.424 16 Q N -0.006 119.892 119.800 0.163 0.000 2.172 16 Q HA -0.070 4.279 4.340 0.015 0.000 0.200 16 Q C 1.907 177.931 176.000 0.040 0.000 0.964 16 Q CA 0.807 56.657 55.803 0.079 0.000 0.855 16 Q CB -0.096 28.674 28.738 0.053 0.000 0.918 16 Q HN 0.315 nan 8.270 nan 0.000 0.444 17 K N -0.910 119.506 120.400 0.027 0.000 2.137 17 K HA 0.003 4.332 4.320 0.015 0.000 0.202 17 K C 0.218 176.665 176.600 -0.254 0.000 1.052 17 K CA 0.614 56.783 56.287 -0.196 0.000 0.961 17 K CB 0.143 32.413 32.500 -0.384 0.000 0.741 17 K HN 0.215 nan 8.250 nan 0.000 0.452 18 Y N -0.319 120.103 120.300 0.203 0.000 2.598 18 Y HA 0.553 5.113 4.550 0.015 0.000 0.340 18 Y C -0.681 175.291 175.900 0.120 0.000 1.038 18 Y CA -1.542 56.682 58.100 0.207 0.000 1.100 18 Y CB 1.758 40.428 38.460 0.351 0.000 1.281 18 Y HN 0.001 nan 8.280 nan 0.000 0.488 19 D N 0.723 121.303 120.400 0.300 0.000 2.476 19 D HA 0.338 4.987 4.640 0.015 0.000 0.251 19 D C -1.232 175.173 176.300 0.174 0.000 1.291 19 D CA -0.390 53.735 54.000 0.209 0.000 0.939 19 D CB 1.507 42.440 40.800 0.222 0.000 1.221 19 D HN 0.395 nan 8.370 nan 0.000 0.567 20 V N 0.556 120.535 119.914 0.108 0.000 2.585 20 V HA 0.180 4.309 4.120 0.015 0.000 0.296 20 V C 1.204 177.341 176.094 0.072 0.000 1.035 20 V CA -0.294 62.055 62.300 0.082 0.000 1.084 20 V CB 0.506 32.344 31.823 0.024 0.000 0.953 20 V HN 0.869 nan 8.190 nan 0.000 0.483 21 C N 1.526 120.833 119.300 0.012 0.000 3.724 21 C HA 0.832 5.301 4.460 0.015 0.000 0.327 21 C C 0.859 175.811 174.990 -0.063 0.000 1.490 21 C CA 0.060 59.043 59.018 -0.060 0.000 1.825 21 C CB -0.723 26.965 27.740 -0.087 0.000 2.613 21 C HN 1.603 nan 8.230 nan 0.000 0.692 22 G N 1.173 109.962 108.800 -0.018 0.000 2.368 22 G HA2 0.518 4.487 3.960 0.015 0.000 0.293 22 G HA3 0.518 4.487 3.960 0.015 0.000 0.293 22 G C -1.465 173.462 174.900 0.045 0.000 1.467 22 G CA -0.424 44.683 45.100 0.012 0.000 0.804 22 G HN 0.802 nan 8.290 nan 0.000 0.535 23 I N -1.006 119.618 120.570 0.090 0.000 2.392 23 I HA 0.824 5.003 4.170 0.015 0.000 0.295 23 I C -0.382 175.832 176.117 0.163 0.000 0.985 23 I CA -1.022 60.329 61.300 0.085 0.000 1.221 23 I CB 1.843 39.864 38.000 0.035 0.000 1.366 23 I HN 0.531 nan 8.210 nan 0.000 0.467 24 I N 4.912 125.551 120.570 0.115 0.000 2.530 24 I HA 0.477 4.655 4.170 0.015 0.000 0.297 24 I C 0.314 176.502 176.117 0.119 0.000 1.011 24 I CA -0.226 61.157 61.300 0.138 0.000 1.107 24 I CB 1.938 39.991 38.000 0.087 0.000 1.285 24 I HN 0.928 nan 8.210 nan 0.000 0.436 25 S N 5.220 121.017 115.700 0.161 0.000 2.672 25 S HA 0.529 5.008 4.470 0.015 0.000 0.276 25 S C 1.042 175.686 174.600 0.073 0.000 1.207 25 S CA -0.192 58.076 58.200 0.113 0.000 1.002 25 S CB 1.651 64.953 63.200 0.171 0.000 0.998 25 S HN 0.825 nan 8.310 nan 0.000 0.542 26 A N 0.073 122.922 122.820 0.049 0.000 2.186 26 A HA -0.024 4.305 4.320 0.015 0.000 0.219 26 A C 1.355 178.961 177.584 0.037 0.000 1.159 26 A CA 1.332 53.390 52.037 0.036 0.000 0.680 26 A CB -0.767 18.248 19.000 0.024 0.000 0.787 26 A HN 0.853 nan 8.150 nan 0.000 0.467 27 E N -1.797 118.431 120.200 0.047 0.000 2.481 27 E HA 0.371 4.730 4.350 0.015 0.000 0.198 27 E C 1.072 177.696 176.600 0.040 0.000 1.027 27 E CA 0.584 57.008 56.400 0.040 0.000 0.900 27 E CB 0.254 29.979 29.700 0.042 0.000 0.993 27 E HN 0.630 nan 8.360 nan 0.000 0.482 28 G N 1.327 110.157 108.800 0.050 0.000 2.176 28 G HA2 -0.350 3.619 3.960 0.015 0.000 0.253 28 G HA3 -0.350 3.619 3.960 0.015 0.000 0.253 28 G C 0.253 175.178 174.900 0.041 0.000 0.979 28 G CA 0.243 45.369 45.100 0.043 0.000 0.641 28 G HN 0.233 nan 8.290 nan 0.000 0.530 29 K N 0.440 120.872 120.400 0.054 0.000 2.205 29 K HA 0.685 5.014 4.320 0.015 0.000 0.279 29 K C -0.030 176.588 176.600 0.031 0.000 1.027 29 K CA -0.675 55.610 56.287 -0.003 0.000 0.932 29 K CB 0.367 32.852 32.500 -0.026 0.000 1.032 29 K HN 0.226 nan 8.250 nan 0.000 0.466 30 I N 4.669 125.201 120.570 -0.063 0.000 2.433 30 I HA 0.240 4.418 4.170 0.015 0.000 0.292 30 I C -1.144 174.932 176.117 -0.068 0.000 1.001 30 I CA -1.083 60.245 61.300 0.046 0.000 1.119 30 I CB 1.180 39.221 38.000 0.069 0.000 1.289 30 I HN 0.520 nan 8.210 nan 0.000 0.438 31 Y N 5.988 126.335 120.300 0.078 0.000 2.341 31 Y HA 0.468 5.029 4.550 0.018 0.000 0.337 31 Y C -2.309 173.626 175.900 0.059 0.000 1.014 31 Y CA -3.235 54.913 58.100 0.080 0.000 1.111 31 Y CB 0.521 39.001 38.460 0.034 0.000 1.194 31 Y HN 0.337 nan 8.280 nan 0.000 0.462 32 P HA 0.101 nan 4.420 nan 0.000 0.270 32 P C -0.667 176.659 177.300 0.043 0.000 1.223 32 P CA -0.144 63.008 63.100 0.086 0.000 0.785 32 P CB 0.716 32.486 31.700 0.117 0.000 0.923 33 L N 1.243 122.451 121.223 -0.025 0.000 2.325 33 L HA 0.507 4.856 4.340 0.015 0.000 0.279 33 L C 1.295 178.120 176.870 -0.075 0.000 1.054 33 L CA -0.459 54.345 54.840 -0.059 0.000 0.804 33 L CB 0.848 42.847 42.059 -0.099 0.000 1.200 33 L HN 0.430 nan 8.230 nan 0.000 0.436 34 G N 0.523 109.276 108.800 -0.077 0.000 2.572 34 G HA2 0.434 4.403 3.960 0.015 0.000 0.261 34 G HA3 0.434 4.403 3.960 0.015 0.000 0.261 34 G C 0.027 174.862 174.900 -0.109 0.000 1.197 34 G CA -0.078 44.976 45.100 -0.076 0.000 0.870 34 G HN 0.766 nan 8.290 nan 0.000 0.548 35 S N 0.243 115.894 115.700 -0.082 0.000 2.790 35 S HA 0.565 5.044 4.470 0.015 0.000 0.202 35 S C -0.045 174.522 174.600 -0.055 0.000 1.383 35 S CA -0.376 57.781 58.200 -0.072 0.000 1.026 35 S CB -0.229 62.956 63.200 -0.026 0.000 1.253 35 S HN 0.813 nan 8.310 nan 0.000 0.489 36 D N -1.729 118.616 120.400 -0.091 0.000 2.654 36 D HA 0.397 5.046 4.640 0.015 0.000 0.231 36 D C 0.594 176.867 176.300 -0.045 0.000 1.239 36 D CA -0.513 53.454 54.000 -0.054 0.000 0.790 36 D CB 0.301 41.064 40.800 -0.061 0.000 1.480 36 D HN -0.109 nan 8.370 nan 0.000 0.442 37 T N -0.305 114.294 114.554 0.075 0.000 2.720 37 T HA -0.183 4.175 4.350 0.015 0.000 0.268 37 T C 2.242 176.949 174.700 0.011 0.000 1.037 37 T CA 2.573 64.752 62.100 0.132 0.000 1.144 37 T CB -0.649 68.356 68.868 0.230 0.000 0.864 37 T HN 0.640 nan 8.240 nan 0.000 0.444 38 K N 1.029 121.427 120.400 -0.003 0.000 2.113 38 K HA -0.099 4.229 4.320 0.015 0.000 0.208 38 K C 2.472 179.026 176.600 -0.077 0.000 1.047 38 K CA 1.781 58.054 56.287 -0.023 0.000 0.928 38 K CB -1.423 31.065 32.500 -0.020 0.000 0.716 38 K HN 0.370 nan 8.250 nan 0.000 0.446 39 V N 0.885 120.726 119.914 -0.123 0.000 2.331 39 V HA -0.098 4.031 4.120 0.015 0.000 0.242 39 V C 2.526 178.438 176.094 -0.304 0.000 1.034 39 V CA 1.405 63.598 62.300 -0.177 0.000 1.027 39 V CB -0.330 31.391 31.823 -0.170 0.000 0.667 39 V HN 0.511 nan 8.190 nan 0.000 0.457 40 L N 1.034 121.991 121.223 -0.443 0.000 2.079 40 L HA -0.183 4.166 4.340 0.015 0.000 0.210 40 L C 2.771 179.151 176.870 -0.817 0.000 1.081 40 L CA 1.858 56.170 54.840 -0.880 0.000 0.752 40 L CB -0.921 40.457 42.059 -1.136 0.000 0.896 40 L HN 0.573 nan 8.230 nan 0.000 0.433 41 S N -1.158 114.365 115.700 -0.295 0.000 2.343 41 S HA -0.223 4.255 4.470 0.015 0.000 0.219 41 S C 1.979 176.520 174.600 -0.098 0.000 1.033 41 S CA 1.781 59.945 58.200 -0.061 0.000 1.014 41 S CB -1.001 62.235 63.200 0.061 0.000 0.915 41 S HN 0.310 nan 8.310 nan 0.000 0.435 42 T N 2.553 117.041 114.554 -0.110 0.000 2.624 42 T HA -0.079 4.280 4.350 0.015 0.000 0.268 42 T C 1.722 176.360 174.700 -0.104 0.000 1.041 42 T CA 1.835 63.887 62.100 -0.081 0.000 1.159 42 T CB -0.619 68.200 68.868 -0.081 0.000 0.863 42 T HN 0.269 nan 8.240 nan 0.000 0.434 43 I N 0.476 120.909 120.570 -0.228 0.000 2.226 43 I HA -0.085 4.094 4.170 0.015 0.000 0.245 43 I C 1.848 177.882 176.117 -0.139 0.000 1.100 43 I CA 1.121 62.286 61.300 -0.224 0.000 1.374 43 I CB -0.645 37.131 38.000 -0.372 0.000 1.057 43 I HN 0.178 nan 8.210 nan 0.000 0.413 44 F N 0.471 120.290 119.950 -0.218 0.000 2.234 44 F HA -0.150 4.392 4.527 0.024 0.000 0.299 44 F C 2.560 178.231 175.800 -0.216 0.000 1.087 44 F CA 1.299 59.031 58.000 -0.448 0.000 1.340 44 F CB -1.117 37.363 39.000 -0.866 0.000 1.031 44 F HN 0.244 nan 8.300 nan 0.000 0.500 45 E N 0.551 120.821 120.200 0.116 0.000 2.072 45 E HA -0.167 4.192 4.350 0.015 0.000 0.191 45 E C 2.199 178.935 176.600 0.227 0.000 0.985 45 E CA 1.004 57.526 56.400 0.204 0.000 0.801 45 E CB -0.213 29.584 29.700 0.162 0.000 0.750 45 E HN 0.374 nan 8.360 nan 0.000 0.452 46 L N 0.104 121.421 121.223 0.157 0.000 2.141 46 L HA -0.096 4.252 4.340 0.015 0.000 0.209 46 L C 2.416 179.383 176.870 0.162 0.000 1.094 46 L CA 0.741 55.668 54.840 0.145 0.000 0.763 46 L CB -0.382 41.728 42.059 0.086 0.000 0.908 46 L HN 0.240 nan 8.230 nan 0.000 0.437 47 F N 0.364 120.332 119.950 0.029 0.000 2.234 47 F HA -0.173 4.361 4.527 0.011 0.000 0.299 47 F C 2.431 178.252 175.800 0.035 0.000 1.087 47 F CA 1.411 59.424 58.000 0.022 0.000 1.340 47 F CB -0.032 38.993 39.000 0.042 0.000 1.031 47 F HN -0.069 nan 8.300 nan 0.000 0.500 48 S N 0.405 116.168 115.700 0.106 0.000 2.395 48 S HA -0.054 4.425 4.470 0.015 0.000 0.225 48 S C 1.976 176.498 174.600 -0.130 0.000 1.027 48 S CA 0.297 58.503 58.200 0.011 0.000 0.965 48 S CB -0.271 63.035 63.200 0.176 0.000 0.812 48 S HN 0.337 nan 8.310 nan 0.000 0.482 49 R N 1.216 121.694 120.500 -0.036 0.000 2.143 49 R HA -0.159 4.190 4.340 0.015 0.000 0.239 49 R C -0.677 175.534 176.300 -0.148 0.000 1.126 49 R CA 2.115 58.171 56.100 -0.073 0.000 0.927 49 R CB -1.990 28.407 30.300 0.160 0.000 0.860 49 R HN 0.320 nan 8.270 nan 0.000 0.433 50 P HA -0.180 nan 4.420 nan 0.000 0.214 50 P C 1.397 178.610 177.300 -0.146 0.000 1.163 50 P CA 1.163 64.189 63.100 -0.122 0.000 0.889 50 P CB -0.117 31.496 31.700 -0.144 0.000 0.790 51 I N -1.088 119.367 120.570 -0.190 0.000 2.208 51 I HA -0.207 3.972 4.170 0.015 0.000 0.245 51 I C 2.294 178.314 176.117 -0.162 0.000 1.097 51 I CA 1.581 62.781 61.300 -0.166 0.000 1.363 51 I CB -1.239 36.649 38.000 -0.186 0.000 1.051 51 I HN -0.033 nan 8.210 nan 0.000 0.413 52 I N 0.454 120.880 120.570 -0.240 0.000 2.252 52 I HA -0.306 3.873 4.170 0.015 0.000 0.245 52 I C 2.007 178.001 176.117 -0.204 0.000 1.102 52 I CA 1.482 62.608 61.300 -0.289 0.000 1.385 52 I CB -0.558 37.073 38.000 -0.615 0.000 1.064 52 I HN 0.259 nan 8.210 nan 0.000 0.414 53 N N 0.670 119.266 118.700 -0.174 0.000 2.188 53 N HA -0.194 4.555 4.740 0.015 0.000 0.184 53 N C 1.829 177.313 175.510 -0.044 0.000 1.018 53 N CA 0.961 53.963 53.050 -0.080 0.000 0.858 53 N CB -0.028 38.433 38.487 -0.043 0.000 0.989 53 N HN 0.240 nan 8.380 nan 0.000 0.426 54 K N 0.819 121.187 120.400 -0.053 0.000 1.969 54 K HA -0.129 4.199 4.320 0.015 0.000 0.216 54 K C 1.590 178.193 176.600 0.005 0.000 1.048 54 K CA 1.277 57.548 56.287 -0.027 0.000 0.948 54 K CB -0.081 32.396 32.500 -0.038 0.000 0.726 54 K HN 0.044 nan 8.250 nan 0.000 0.442 55 I N 1.483 122.057 120.570 0.006 0.000 2.286 55 I HA -0.213 3.966 4.170 0.015 0.000 0.248 55 I C 2.566 178.767 176.117 0.140 0.000 1.115 55 I CA 1.411 62.760 61.300 0.081 0.000 1.392 55 I CB -1.748 36.276 38.000 0.040 0.000 1.065 55 I HN 0.291 nan 8.210 nan 0.000 0.418 56 A N 0.976 123.822 122.820 0.044 0.000 1.883 56 A HA -0.251 4.078 4.320 0.015 0.000 0.217 56 A C 2.525 180.208 177.584 0.166 0.000 1.186 56 A CA 2.646 54.723 52.037 0.067 0.000 0.624 56 A CB -1.075 17.928 19.000 0.005 0.000 0.822 56 A HN 0.473 nan 8.150 nan 0.000 0.444 57 E N 0.211 120.465 120.200 0.089 0.000 2.077 57 E HA -0.235 4.124 4.350 0.015 0.000 0.193 57 E C 2.043 178.681 176.600 0.063 0.000 0.989 57 E CA 1.812 58.250 56.400 0.062 0.000 0.800 57 E CB -0.750 28.963 29.700 0.022 0.000 0.746 57 E HN 0.760 nan 8.360 nan 0.000 0.452 58 K N -0.667 119.769 120.400 0.060 0.000 2.281 58 K HA -0.207 4.122 4.320 0.015 0.000 0.203 58 K C 1.312 177.852 176.600 -0.100 0.000 1.046 58 K CA 1.618 57.891 56.287 -0.025 0.000 0.938 58 K CB -0.246 32.232 32.500 -0.037 0.000 0.737 58 K HN 0.613 nan 8.250 nan 0.000 0.458 59 H N -1.433 117.699 119.070 0.103 0.000 2.594 59 H HA 0.121 4.686 4.556 0.015 0.000 0.279 59 H C 0.736 176.151 175.328 0.144 0.000 1.042 59 H CA 0.563 56.716 56.048 0.175 0.000 1.177 59 H CB 1.140 31.081 29.762 0.299 0.000 1.524 59 H HN 0.508 nan 8.280 nan 0.000 0.537 60 G N 1.023 109.907 108.800 0.141 0.000 2.143 60 G HA2 -0.293 3.675 3.960 0.015 0.000 0.248 60 G HA3 -0.293 3.675 3.960 0.015 0.000 0.248 60 G C -0.421 174.415 174.900 -0.108 0.000 0.991 60 G CA -0.073 45.016 45.100 -0.018 0.000 0.689 60 G HN 0.381 nan 8.290 nan 0.000 0.522 61 Y N -0.267 119.999 120.300 -0.056 0.000 2.342 61 Y HA 0.640 5.199 4.550 0.016 0.000 0.334 61 Y C 1.292 177.094 175.900 -0.163 0.000 1.067 61 Y CA -1.056 56.964 58.100 -0.134 0.000 1.128 61 Y CB 0.966 39.373 38.460 -0.089 0.000 1.200 61 Y HN 0.136 nan 8.280 nan 0.000 0.464 62 I N 3.290 123.769 120.570 -0.153 0.000 2.581 62 I HA 0.256 4.435 4.170 0.015 0.000 0.288 62 I C -0.641 175.464 176.117 -0.021 0.000 1.047 62 I CA -0.762 60.452 61.300 -0.144 0.000 1.374 62 I CB 0.890 38.704 38.000 -0.309 0.000 1.423 62 I HN 0.211 nan 8.210 nan 0.000 0.549 63 V N 5.109 125.059 119.914 0.060 0.000 2.384 63 V HA 0.340 4.469 4.120 0.015 0.000 0.287 63 V C -0.245 175.969 176.094 0.199 0.000 1.020 63 V CA -0.598 61.789 62.300 0.145 0.000 0.850 63 V CB 1.254 33.151 31.823 0.123 0.000 0.987 63 V HN 0.681 nan 8.190 nan 0.000 0.436 64 E N 3.683 124.039 120.200 0.261 0.000 2.199 64 E HA 0.476 4.835 4.350 0.015 0.000 0.265 64 E C -0.870 175.832 176.600 0.170 0.000 0.882 64 E CA -0.553 55.991 56.400 0.240 0.000 0.759 64 E CB 2.668 32.574 29.700 0.344 0.000 1.148 64 E HN 0.694 nan 8.360 nan 0.000 0.412 65 E N 2.467 122.712 120.200 0.076 0.000 2.239 65 E HA 0.359 4.718 4.350 0.015 0.000 0.261 65 E C -2.318 174.255 176.600 -0.045 0.000 1.016 65 E CA -2.067 54.286 56.400 -0.078 0.000 0.882 65 E CB 0.861 30.470 29.700 -0.152 0.000 1.190 65 E HN 0.196 nan 8.360 nan 0.000 0.415 66 P HA 0.033 nan 4.420 nan 0.000 0.269 66 P C -0.039 177.233 177.300 -0.047 0.000 1.209 66 P CA 0.280 63.364 63.100 -0.027 0.000 0.776 66 P CB 0.582 32.271 31.700 -0.018 0.000 0.876 67 K N -0.116 120.257 120.400 -0.046 0.000 2.308 67 K HA 0.289 4.618 4.320 0.015 0.000 0.197 67 K C 1.231 177.769 176.600 -0.104 0.000 1.049 67 K CA 1.391 57.642 56.287 -0.059 0.000 0.991 67 K CB -0.918 31.555 32.500 -0.046 0.000 0.836 67 K HN 0.676 nan 8.250 nan 0.000 0.500 68 Q N 0.477 120.166 119.800 -0.185 0.000 2.266 68 Q HA 0.468 4.817 4.340 0.015 0.000 0.261 68 Q C 0.710 176.550 176.000 -0.267 0.000 0.985 68 Q CA -0.308 55.321 55.803 -0.290 0.000 0.873 68 Q CB 0.721 29.131 28.738 -0.546 0.000 1.306 68 Q HN 0.602 nan 8.270 nan 0.000 0.447 69 Q N 0.557 120.246 119.800 -0.186 0.000 2.444 69 Q HA -0.013 4.336 4.340 0.015 0.000 0.206 69 Q C 0.282 176.244 176.000 -0.062 0.000 0.948 69 Q CA 0.716 56.457 55.803 -0.104 0.000 0.946 69 Q CB 0.418 29.116 28.738 -0.067 0.000 1.027 69 Q HN 0.845 nan 8.270 nan 0.000 0.513 70 N N -0.101 118.536 118.700 -0.105 0.000 2.380 70 N HA 0.006 4.755 4.740 0.015 0.000 0.255 70 N C -0.960 174.717 175.510 0.280 0.000 1.158 70 N CA -0.040 53.040 53.050 0.050 0.000 0.878 70 N CB 0.232 38.744 38.487 0.040 0.000 1.138 70 N HN 0.033 nan 8.380 nan 0.000 0.509 71 H N 0.086 119.188 119.070 0.053 0.000 2.538 71 H HA 0.317 4.881 4.556 0.013 0.000 0.353 71 H C -1.309 174.070 175.328 0.085 0.000 1.109 71 H CA -1.127 54.966 56.048 0.074 0.000 1.192 71 H CB 1.117 30.887 29.762 0.013 0.000 1.555 71 H HN 0.231 nan 8.280 nan 0.000 0.518 72 Y N 4.983 125.316 120.300 0.055 0.000 2.376 72 Y HA 0.492 5.046 4.550 0.007 0.000 0.325 72 Y C -2.784 173.016 175.900 -0.166 0.000 1.199 72 Y CA -1.936 56.111 58.100 -0.087 0.000 1.206 72 Y CB 1.539 39.839 38.460 -0.266 0.000 1.229 72 Y HN 0.434 nan 8.280 nan 0.000 0.480 73 P HA 0.188 nan 4.420 nan 0.000 0.292 73 P C -0.586 176.473 177.300 -0.403 0.000 1.304 73 P CA -0.229 62.250 63.100 -1.036 0.000 0.848 73 P CB 1.865 32.779 31.700 -1.310 0.000 1.260 74 D N -0.612 119.613 120.400 -0.292 0.000 2.104 74 D HA -0.040 4.609 4.640 0.015 0.000 0.194 74 D C 0.155 176.007 176.300 -0.748 0.000 0.994 74 D CA 1.878 55.603 54.000 -0.458 0.000 0.830 74 D CB -0.160 40.428 40.800 -0.353 0.000 0.959 74 D HN 0.344 nan 8.370 nan 0.000 0.452 75 F N -0.623 119.285 119.950 -0.070 0.000 2.547 75 F HA 0.313 4.852 4.527 0.020 0.000 0.316 75 F C 0.008 175.786 175.800 -0.036 0.000 1.121 75 F CA -0.805 57.179 58.000 -0.027 0.000 0.911 75 F CB 2.214 41.208 39.000 -0.010 0.000 1.179 75 F HN -0.505 nan 8.300 nan 0.000 0.443 76 T N 4.784 119.473 114.554 0.225 0.000 2.788 76 T HA 0.625 4.984 4.350 0.015 0.000 0.296 76 T C -0.754 174.100 174.700 0.256 0.000 1.009 76 T CA -0.426 61.825 62.100 0.252 0.000 0.949 76 T CB 0.474 69.557 68.868 0.357 0.000 0.946 76 T HN 0.162 nan 8.240 nan 0.000 0.453 77 L N 5.193 126.508 121.223 0.153 0.000 2.317 77 L HA 0.731 5.079 4.340 0.015 0.000 0.281 77 L C -0.593 176.454 176.870 0.295 0.000 1.024 77 L CA -0.816 54.112 54.840 0.147 0.000 0.810 77 L CB 0.767 42.767 42.059 -0.098 0.000 1.240 77 L HN 0.704 nan 8.230 nan 0.000 0.427 78 Y N -0.272 120.123 120.300 0.159 0.000 2.620 78 Y HA 0.600 5.158 4.550 0.014 0.000 0.331 78 Y C -1.255 174.602 175.900 -0.071 0.000 1.173 78 Y CA -1.658 56.474 58.100 0.052 0.000 1.076 78 Y CB 1.061 39.412 38.460 -0.182 0.000 1.336 78 Y HN 0.403 nan 8.280 nan 0.000 0.459 79 K N 3.165 123.361 120.400 -0.340 0.000 2.174 79 K HA 0.338 4.667 4.320 0.015 0.000 0.275 79 K C -2.231 174.215 176.600 -0.257 0.000 1.015 79 K CA -1.769 54.255 56.287 -0.438 0.000 0.933 79 K CB 1.401 33.639 32.500 -0.435 0.000 1.025 79 K HN 0.402 nan 8.250 nan 0.000 0.463 80 P HA -0.214 nan 4.420 nan 0.000 0.216 80 P C 1.052 178.336 177.300 -0.025 0.000 1.150 80 P CA 1.285 64.335 63.100 -0.084 0.000 0.837 80 P CB 0.215 31.855 31.700 -0.100 0.000 0.786 81 S N -1.502 114.154 115.700 -0.072 0.000 2.423 81 S HA -0.077 4.402 4.470 0.015 0.000 0.231 81 S C 1.241 175.813 174.600 -0.046 0.000 1.014 81 S CA 1.340 59.506 58.200 -0.056 0.000 0.965 81 S CB -1.187 61.969 63.200 -0.074 0.000 0.785 81 S HN 0.256 nan 8.310 nan 0.000 0.495 82 E N 1.459 121.628 120.200 -0.052 0.000 3.167 82 E HA 0.514 4.873 4.350 0.015 0.000 0.212 82 E C -2.421 174.179 176.600 -0.001 0.000 1.143 82 E CA -2.102 54.273 56.400 -0.042 0.000 1.002 82 E CB 0.359 30.018 29.700 -0.069 0.000 1.315 82 E HN 0.402 nan 8.360 nan 0.000 0.422 83 P HA -0.074 nan 4.420 nan 0.000 0.221 83 P C 0.477 177.630 177.300 -0.245 0.000 1.150 83 P CA 0.854 63.891 63.100 -0.105 0.000 0.800 83 P CB 0.271 31.889 31.700 -0.136 0.000 0.787 84 N N -0.765 117.839 118.700 -0.161 0.000 2.314 84 N HA 0.022 4.771 4.740 0.015 0.000 0.200 84 N C 0.320 175.740 175.510 -0.151 0.000 1.135 84 N CA 0.257 53.203 53.050 -0.172 0.000 0.835 84 N CB 0.015 38.439 38.487 -0.106 0.000 0.989 84 N HN -0.073 nan 8.380 nan 0.000 0.478 85 K N 0.834 121.158 120.400 -0.127 0.000 3.010 85 K HA 0.184 4.513 4.320 0.015 0.000 0.211 85 K C -0.432 176.118 176.600 -0.084 0.000 1.146 85 K CA -0.086 56.153 56.287 -0.081 0.000 1.070 85 K CB 0.503 32.986 32.500 -0.028 0.000 0.908 85 K HN 0.172 nan 8.250 nan 0.000 0.463 86 K N 0.925 121.189 120.400 -0.228 0.000 2.295 86 K HA 0.315 4.643 4.320 0.015 0.000 0.270 86 K C 0.166 176.660 176.600 -0.177 0.000 1.011 86 K CA -0.057 56.067 56.287 -0.272 0.000 0.953 86 K CB 0.948 32.977 32.500 -0.785 0.000 0.956 86 K HN 0.064 nan 8.250 nan 0.000 0.477 87 I N 1.894 122.382 120.570 -0.136 0.000 2.378 87 I HA 0.219 4.397 4.170 0.015 0.000 0.291 87 I C -0.326 175.658 176.117 -0.222 0.000 0.992 87 I CA -0.671 60.420 61.300 -0.349 0.000 1.154 87 I CB 1.857 39.435 38.000 -0.703 0.000 1.315 87 I HN 0.603 nan 8.210 nan 0.000 0.448 88 A N 8.295 130.917 122.820 -0.331 0.000 2.260 88 A HA 0.732 5.061 4.320 0.015 0.000 0.308 88 A C -0.423 177.022 177.584 -0.231 0.000 1.254 88 A CA -0.327 51.507 52.037 -0.338 0.000 0.874 88 A CB 0.113 18.778 19.000 -0.559 0.000 1.153 88 A HN 0.667 nan 8.150 nan 0.000 0.527 89 I N 2.497 123.008 120.570 -0.099 0.000 2.382 89 I HA 0.294 4.472 4.170 0.015 0.000 0.286 89 I C -1.044 175.167 176.117 0.156 0.000 1.002 89 I CA -0.492 60.862 61.300 0.090 0.000 1.135 89 I CB 1.854 39.935 38.000 0.136 0.000 1.288 89 I HN 0.556 nan 8.210 nan 0.000 0.448 90 D N 6.606 127.112 120.400 0.177 0.000 2.375 90 D HA 0.485 5.134 4.640 0.015 0.000 0.247 90 D C -0.591 175.833 176.300 0.206 0.000 1.061 90 D CA -0.367 53.745 54.000 0.186 0.000 0.834 90 D CB 1.793 42.755 40.800 0.271 0.000 1.247 90 D HN 0.193 nan 8.370 nan 0.000 0.489 91 I N 3.415 124.121 120.570 0.226 0.000 2.353 91 I HA 0.349 4.528 4.170 0.015 0.000 0.293 91 I C 0.136 176.387 176.117 0.223 0.000 0.992 91 I CA -0.595 60.851 61.300 0.243 0.000 1.268 91 I CB 0.868 39.063 38.000 0.325 0.000 1.387 91 I HN 0.146 nan 8.210 nan 0.000 0.478 92 K N 4.452 124.974 120.400 0.203 0.000 2.426 92 K HA 0.682 5.011 4.320 0.015 0.000 0.251 92 K C -0.673 176.197 176.600 0.451 0.000 0.941 92 K CA -0.667 55.785 56.287 0.275 0.000 0.808 92 K CB 2.761 35.367 32.500 0.176 0.000 1.265 92 K HN 0.528 nan 8.250 nan 0.000 0.432 93 T N 0.061 114.939 114.554 0.539 0.000 2.903 93 T HA 0.604 4.963 4.350 0.015 0.000 0.299 93 T C -0.717 174.224 174.700 0.403 0.000 1.093 93 T CA -0.538 61.915 62.100 0.588 0.000 1.002 93 T CB 2.309 71.511 68.868 0.558 0.000 1.127 93 T HN 0.585 nan 8.240 nan 0.000 0.488 94 T N 0.914 115.614 114.554 0.243 0.000 2.739 94 T HA 0.680 5.039 4.350 0.015 0.000 0.303 94 T C -2.088 172.554 174.700 -0.096 0.000 1.389 94 T CA -0.681 61.392 62.100 -0.045 0.000 1.001 94 T CB 1.108 69.614 68.868 -0.603 0.000 1.436 94 T HN 0.638 nan 8.240 nan 0.000 0.500 95 Y N -0.590 119.479 120.300 -0.386 0.000 2.634 95 Y HA 0.863 5.420 4.550 0.012 0.000 0.340 95 Y C -0.455 175.238 175.900 -0.346 0.000 1.058 95 Y CA -0.873 56.836 58.100 -0.652 0.000 1.081 95 Y CB 1.144 39.021 38.460 -0.972 0.000 1.295 95 Y HN 0.746 nan 8.280 nan 0.000 0.487 96 T N -0.427 113.943 114.554 -0.306 0.000 2.906 96 T HA 0.512 4.871 4.350 0.015 0.000 0.295 96 T C -0.865 173.842 174.700 0.012 0.000 1.075 96 T CA -1.167 60.800 62.100 -0.221 0.000 1.005 96 T CB 1.684 70.488 68.868 -0.107 0.000 1.136 96 T HN 0.727 nan 8.240 nan 0.000 0.498 102 K N 3.553 123.915 120.400 -0.065 0.000 2.130 102 K HA 0.550 4.879 4.320 0.015 0.000 0.268 102 K C 0.166 176.736 176.600 -0.051 0.000 0.983 102 K CA -0.561 55.562 56.287 -0.273 0.000 0.893 102 K CB 1.188 33.195 32.500 -0.821 0.000 1.066 102 K HN 0.414 nan 8.250 nan 0.000 0.450 103 I N -2.285 118.305 120.570 0.032 0.000 2.982 103 I HA 0.794 4.973 4.170 0.015 0.000 0.312 103 I C -0.539 175.673 176.117 0.159 0.000 1.041 103 I CA -0.971 60.329 61.300 0.000 0.000 1.053 103 I CB 1.782 39.680 38.000 -0.170 0.000 1.248 103 I HN 0.489 nan 8.210 nan 0.000 0.471 104 K N 2.278 122.641 120.400 -0.062 0.000 2.532 104 K HA 0.774 5.103 4.320 0.015 0.000 0.265 104 K C -2.023 174.434 176.600 -0.239 0.000 0.948 104 K CA -0.497 55.832 56.287 0.070 0.000 0.842 104 K CB 1.649 34.208 32.500 0.098 0.000 1.392 104 K HN 0.611 nan 8.250 nan 0.000 0.436 105 F N 0.313 120.332 119.950 0.115 0.000 2.603 105 F HA 0.642 5.172 4.527 0.005 0.000 0.317 105 F C 0.850 176.708 175.800 0.096 0.000 1.066 105 F CA -0.658 57.397 58.000 0.092 0.000 0.941 105 F CB 3.028 42.087 39.000 0.099 0.000 1.291 105 F HN 0.566 nan 8.300 nan 0.000 0.472 106 T N 0.315 115.038 114.554 0.281 0.000 2.767 106 T HA 0.538 4.897 4.350 0.015 0.000 0.288 106 T C -0.182 174.621 174.700 0.172 0.000 0.963 106 T CA -0.641 61.556 62.100 0.162 0.000 1.019 106 T CB 0.700 69.638 68.868 0.117 0.000 0.923 106 T HN 0.539 nan 8.240 nan 0.000 0.468 107 L N 2.793 124.069 121.223 0.088 0.000 3.034 107 L HA 0.526 4.875 4.340 0.015 0.000 0.245 107 L C 1.239 178.128 176.870 0.031 0.000 1.295 107 L CA -0.457 54.432 54.840 0.082 0.000 1.068 107 L CB -0.815 41.291 42.059 0.079 0.000 1.426 107 L HN 1.227 nan 8.230 nan 0.000 0.531 108 G N -0.470 108.345 108.800 0.025 0.000 2.663 108 G HA2 -0.034 3.935 3.960 0.015 0.000 0.686 108 G HA3 -0.034 3.935 3.960 0.015 0.000 0.686 108 G C -0.102 174.712 174.900 -0.144 0.000 1.288 108 G CA -0.669 44.427 45.100 -0.007 0.000 0.836 108 G HN 0.388 nan 8.290 nan 0.000 0.584 109 G N -1.200 107.459 108.800 -0.236 0.000 2.507 109 G HA2 0.635 4.604 3.960 0.015 0.000 0.271 109 G HA3 0.635 4.604 3.960 0.015 0.000 0.271 109 G C 0.549 175.203 174.900 -0.410 0.000 1.189 109 G CA 0.432 45.333 45.100 -0.332 0.000 0.859 109 G HN 1.762 nan 8.290 nan 0.000 0.542 110 Y N -1.756 118.346 120.300 -0.331 0.000 2.458 110 Y HA 0.283 4.843 4.550 0.017 0.000 0.256 110 Y C 1.651 177.410 175.900 -0.235 0.000 1.159 110 Y CA 0.308 58.239 58.100 -0.281 0.000 1.261 110 Y CB 0.011 38.435 38.460 -0.061 0.000 1.119 110 Y HN 0.412 nan 8.280 nan 0.000 0.524 111 T N -3.341 111.001 114.554 -0.354 0.000 3.043 111 T HA 0.266 4.625 4.350 0.015 0.000 0.272 111 T C 0.952 175.484 174.700 -0.282 0.000 0.990 111 T CA 0.263 62.209 62.100 -0.257 0.000 0.897 111 T CB -0.347 68.368 68.868 -0.254 0.000 1.111 111 T HN 0.352 nan 8.240 nan 0.000 0.529 112 S N 2.182 117.626 115.700 -0.426 0.000 3.320 112 S HA 0.280 4.759 4.470 0.015 0.000 0.185 112 S C 1.478 175.836 174.600 -0.404 0.000 1.028 112 S CA 0.059 58.033 58.200 -0.377 0.000 1.641 112 S CB -1.108 61.873 63.200 -0.366 0.000 0.630 112 S HN 0.334 nan 8.310 nan 0.000 0.555 113 F N 2.265 122.096 119.950 -0.198 0.000 2.236 113 F HA -0.007 4.525 4.527 0.007 0.000 0.302 113 F C 2.128 177.595 175.800 -0.555 0.000 1.073 113 F CA 0.856 58.703 58.000 -0.256 0.000 1.336 113 F CB -1.206 37.701 39.000 -0.156 0.000 1.040 113 F HN 0.431 nan 8.300 nan 0.000 0.507 114 I N -0.803 119.249 120.570 -0.864 0.000 2.761 114 I HA 0.027 4.206 4.170 0.015 0.000 0.261 114 I C 2.018 177.888 176.117 -0.411 0.000 1.198 114 I CA 0.996 61.831 61.300 -0.775 0.000 1.482 114 I CB -0.313 37.300 38.000 -0.645 0.000 1.100 114 I HN 0.067 nan 8.210 nan 0.000 0.445 115 R N 1.323 121.646 120.500 -0.295 0.000 2.335 115 R HA 0.279 4.628 4.340 0.015 0.000 0.210 115 R C 0.194 176.439 176.300 -0.092 0.000 0.892 115 R CA 0.652 56.664 56.100 -0.146 0.000 1.048 115 R CB 0.051 30.287 30.300 -0.106 0.000 1.067 115 R HN 0.566 nan 8.270 nan 0.000 0.524 116 N N 0.851 119.490 118.700 -0.102 0.000 2.480 116 N HA 0.064 4.813 4.740 0.015 0.000 0.289 116 N C -0.149 175.378 175.510 0.029 0.000 1.073 116 N CA -0.590 52.446 53.050 -0.023 0.000 0.885 116 N CB 1.197 39.672 38.487 -0.020 0.000 1.421 116 N HN -0.060 nan 8.380 nan 0.000 0.503 117 N N 0.402 119.153 118.700 0.086 0.000 2.258 117 N HA -0.166 4.583 4.740 0.015 0.000 0.187 117 N C 1.551 177.181 175.510 0.200 0.000 1.012 117 N CA 2.920 56.079 53.050 0.183 0.000 0.870 117 N CB 0.264 38.862 38.487 0.185 0.000 0.977 117 N HN 0.738 nan 8.380 nan 0.000 0.434 118 T N -4.069 110.563 114.554 0.129 0.000 3.084 118 T HA 0.215 4.574 4.350 0.015 0.000 0.270 118 T C 0.336 175.082 174.700 0.076 0.000 1.008 118 T CA -0.502 61.661 62.100 0.106 0.000 0.900 118 T CB 0.152 69.066 68.868 0.077 0.000 1.084 118 T HN -0.004 nan 8.240 nan 0.000 0.538 119 K N 2.080 122.534 120.400 0.091 0.000 2.276 119 K HA 0.260 4.589 4.320 0.015 0.000 0.285 119 K C -0.399 176.278 176.600 0.128 0.000 1.062 119 K CA -0.204 56.130 56.287 0.077 0.000 0.918 119 K CB 0.006 32.526 32.500 0.033 0.000 1.055 119 K HN 0.214 nan 8.250 nan 0.000 0.477 120 N N 1.957 120.713 118.700 0.094 0.000 2.735 120 N HA -0.248 4.500 4.740 0.015 0.000 0.248 120 N C -1.042 174.488 175.510 0.033 0.000 1.083 120 N CA 0.873 54.016 53.050 0.155 0.000 0.703 120 N CB -1.061 37.575 38.487 0.248 0.000 1.005 120 N HN 0.541 nan 8.380 nan 0.000 0.550 121 I N -1.649 118.733 120.570 -0.314 0.000 2.722 121 I HA 0.299 4.478 4.170 0.015 0.000 0.295 121 I C 1.042 176.910 176.117 -0.415 0.000 1.161 121 I CA -0.971 60.209 61.300 -0.201 0.000 1.032 121 I CB 1.558 39.596 38.000 0.063 0.000 1.244 121 I HN -0.177 nan 8.210 nan 0.000 0.421 122 V N 5.863 125.658 119.914 -0.198 0.000 2.295 122 V HA -0.162 3.966 4.120 0.015 0.000 0.246 122 V C 0.045 175.978 176.094 -0.268 0.000 1.049 122 V CA 1.610 63.809 62.300 -0.169 0.000 1.024 122 V CB -0.825 30.978 31.823 -0.033 0.000 0.648 122 V HN 0.607 nan 8.190 nan 0.000 0.447 123 Y N -1.834 118.528 120.300 0.103 0.000 2.570 123 Y HA 0.522 5.081 4.550 0.015 0.000 0.345 123 Y C -2.443 173.559 175.900 0.170 0.000 1.014 123 Y CA -3.084 55.039 58.100 0.039 0.000 1.063 123 Y CB 1.143 39.495 38.460 -0.181 0.000 1.272 123 Y HN -0.071 nan 8.280 nan 0.000 0.477 124 P HA -0.073 nan 4.420 nan 0.000 0.265 124 P C 0.558 178.111 177.300 0.421 0.000 1.187 124 P CA 0.379 63.643 63.100 0.274 0.000 0.766 124 P CB 0.414 32.218 31.700 0.173 0.000 0.820 125 F N 4.019 124.155 119.950 0.311 0.000 2.115 125 F HA -0.284 4.251 4.527 0.014 0.000 0.300 125 F C 1.643 177.670 175.800 0.378 0.000 1.092 125 F CA 2.468 60.706 58.000 0.397 0.000 1.245 125 F CB -0.594 38.591 39.000 0.308 0.000 0.995 125 F HN 0.359 nan 8.300 nan 0.000 0.481 126 D N -0.675 119.888 120.400 0.271 0.000 2.384 126 D HA -0.195 4.454 4.640 0.015 0.000 0.222 126 D C 1.515 177.815 176.300 -0.001 0.000 0.976 126 D CA 0.999 55.056 54.000 0.095 0.000 0.915 126 D CB -1.044 39.830 40.800 0.123 0.000 0.896 126 D HN 0.512 nan 8.370 nan 0.000 0.523 127 Q N -1.129 118.653 119.800 -0.030 0.000 2.425 127 Q HA 0.047 4.396 4.340 0.015 0.000 0.204 127 Q C -0.345 175.431 176.000 -0.374 0.000 0.933 127 Q CA 0.178 55.844 55.803 -0.228 0.000 0.939 127 Q CB 0.155 28.685 28.738 -0.346 0.000 1.044 127 Q HN 0.415 nan 8.270 nan 0.000 0.513 128 Y N 0.336 120.512 120.300 -0.208 0.000 2.330 128 Y HA 0.179 4.740 4.550 0.018 0.000 0.336 128 Y C 1.154 176.869 175.900 -0.307 0.000 1.036 128 Y CA -0.746 57.160 58.100 -0.323 0.000 1.125 128 Y CB 0.816 38.980 38.460 -0.492 0.000 1.194 128 Y HN -0.004 nan 8.280 nan 0.000 0.469 129 I N -0.580 119.911 120.570 -0.130 0.000 3.941 129 I HA 0.654 4.833 4.170 0.015 0.000 0.321 129 I C 0.472 176.550 176.117 -0.064 0.000 1.284 129 I CA -0.025 61.230 61.300 -0.076 0.000 1.226 129 I CB 0.445 38.420 38.000 -0.041 0.000 1.045 129 I HN 0.412 nan 8.210 nan 0.000 0.420 130 A N 0.697 123.388 122.820 -0.215 0.000 2.549 130 A HA 0.700 5.029 4.320 0.015 0.000 0.297 130 A C -1.377 175.920 177.584 -0.479 0.000 1.061 130 A CA -0.400 51.526 52.037 -0.184 0.000 0.690 130 A CB 0.981 19.881 19.000 -0.168 0.000 1.287 130 A HN 0.339 nan 8.150 nan 0.000 0.402 131 H N 1.331 120.438 119.070 0.062 0.000 3.036 131 H HA 0.268 4.832 4.556 0.013 0.000 0.295 131 H C -1.492 174.017 175.328 0.301 0.000 1.124 131 H CA -0.288 55.835 56.048 0.124 0.000 1.507 131 H CB 0.622 30.532 29.762 0.245 0.000 1.591 131 H HN 0.668 nan 8.280 nan 0.000 0.510 132 W N 2.905 124.282 121.300 0.129 0.000 2.448 132 W HA 0.518 5.185 4.660 0.011 0.000 0.339 132 W C 0.169 176.737 176.519 0.081 0.000 1.124 132 W CA -0.914 56.473 57.345 0.070 0.000 1.262 132 W CB 0.775 30.236 29.460 0.001 0.000 1.251 132 W HN 0.339 nan 8.180 nan 0.000 0.597 133 I N 2.737 123.475 120.570 0.281 0.000 2.466 133 I HA 0.297 4.476 4.170 0.015 0.000 0.289 133 I C -0.548 175.564 176.117 -0.009 0.000 1.026 133 I CA -0.858 60.525 61.300 0.138 0.000 1.078 133 I CB 1.635 39.689 38.000 0.089 0.000 1.249 133 I HN 0.081 nan 8.210 nan 0.000 0.429 134 I N 5.909 126.431 120.570 -0.081 0.000 2.306 134 I HA 0.333 4.512 4.170 0.015 0.000 0.288 134 I C 0.637 176.452 176.117 -0.503 0.000 1.036 134 I CA -0.145 60.982 61.300 -0.288 0.000 1.221 134 I CB 1.087 39.018 38.000 -0.115 0.000 1.385 134 I HN 0.591 nan 8.210 nan 0.000 0.472 135 G N 5.756 113.824 108.800 -1.220 0.000 2.322 135 G HA2 0.474 4.443 3.960 0.015 0.000 0.309 135 G HA3 0.474 4.443 3.960 0.015 0.000 0.309 135 G C -1.293 173.058 174.900 -0.914 0.000 1.121 135 G CA -0.207 44.100 45.100 -1.320 0.000 0.886 135 G HN 0.376 nan 8.290 nan 0.000 0.447 136 Y N 1.339 121.536 120.300 -0.172 0.000 2.341 136 Y HA 0.472 5.033 4.550 0.018 0.000 0.337 136 Y C 0.076 176.060 175.900 0.141 0.000 1.014 136 Y CA -0.553 57.480 58.100 -0.112 0.000 1.111 136 Y CB 2.555 40.863 38.460 -0.254 0.000 1.194 136 Y HN 0.328 nan 8.280 nan 0.000 0.462 137 V N 5.011 125.048 119.914 0.205 0.000 2.444 137 V HA 0.371 4.500 4.120 0.015 0.000 0.294 137 V C -1.106 175.072 176.094 0.139 0.000 1.022 137 V CA -1.124 61.280 62.300 0.173 0.000 0.850 137 V CB 0.772 32.687 31.823 0.153 0.000 0.992 137 V HN 0.623 nan 8.190 nan 0.000 0.426 138 Y N 1.264 121.650 120.300 0.144 0.000 2.446 138 Y HA 0.813 5.368 4.550 0.007 0.000 0.345 138 Y C 0.005 176.021 175.900 0.194 0.000 0.984 138 Y CA -1.033 57.157 58.100 0.152 0.000 1.058 138 Y CB 1.475 40.105 38.460 0.284 0.000 1.220 138 Y HN 0.455 nan 8.280 nan 0.000 0.455 139 T N 3.147 117.834 114.554 0.222 0.000 2.780 139 T HA 0.260 4.619 4.350 0.015 0.000 0.294 139 T C 0.011 174.909 174.700 0.330 0.000 0.949 139 T CA -0.626 61.573 62.100 0.165 0.000 1.074 139 T CB 0.294 69.247 68.868 0.142 0.000 0.910 139 T HN 0.681 nan 8.240 nan 0.000 0.501 140 R N 3.277 123.934 120.500 0.261 0.000 2.442 140 R HA 0.356 4.705 4.340 0.015 0.000 0.291 140 R C 0.566 176.981 176.300 0.193 0.000 1.069 140 R CA -0.518 55.763 56.100 0.302 0.000 1.022 140 R CB -0.565 29.835 30.300 0.166 0.000 0.976 140 R HN 0.638 nan 8.270 nan 0.000 0.443 148 L N 1.156 122.400 121.223 0.036 0.000 2.912 148 L HA 0.905 5.254 4.340 0.015 0.000 0.240 148 L C 0.454 177.312 176.870 -0.021 0.000 1.262 148 L CA 0.683 55.533 54.840 0.017 0.000 1.058 148 L CB -1.439 40.623 42.059 0.005 0.000 1.383 148 L HN 1.045 nan 8.230 nan 0.000 0.512 149 K N -0.666 119.703 120.400 -0.053 0.000 2.372 149 K HA 0.913 5.241 4.320 0.015 0.000 0.251 149 K C 0.211 176.646 176.600 -0.275 0.000 1.055 149 K CA 0.106 56.271 56.287 -0.202 0.000 0.879 149 K CB 0.780 33.076 32.500 -0.341 0.000 1.384 149 K HN 0.941 nan 8.250 nan 0.000 0.465 150 T N -1.756 112.538 114.554 -0.434 0.000 2.940 150 T HA 0.829 5.188 4.350 0.015 0.000 0.288 150 T C -0.634 173.763 174.700 -0.505 0.000 1.033 150 T CA -0.529 61.318 62.100 -0.423 0.000 1.033 150 T CB 0.652 69.210 68.868 -0.517 0.000 1.079 150 T HN 0.528 nan 8.240 nan 0.000 0.496 151 Y N 0.243 120.423 120.300 -0.199 0.000 2.669 151 Y HA 0.595 5.153 4.550 0.013 0.000 0.335 151 Y C 0.144 175.982 175.900 -0.103 0.000 1.116 151 Y CA -1.214 56.815 58.100 -0.119 0.000 1.081 151 Y CB 1.751 40.162 38.460 -0.082 0.000 1.297 151 Y HN 1.018 nan 8.280 nan 0.000 0.484 152 N N -1.170 117.600 118.700 0.116 0.000 2.545 152 N HA 0.394 5.143 4.740 0.015 0.000 0.289 152 N C -0.214 175.327 175.510 0.051 0.000 1.279 152 N CA -0.691 52.390 53.050 0.052 0.000 0.824 152 N CB 0.884 39.385 38.487 0.024 0.000 1.395 152 N HN 0.400 nan 8.380 nan 0.000 0.526 153 I N -0.360 120.231 120.570 0.034 0.000 2.248 153 I HA -0.253 3.926 4.170 0.015 0.000 0.248 153 I C 2.565 178.698 176.117 0.026 0.000 1.107 153 I CA 2.175 63.492 61.300 0.029 0.000 1.373 153 I CB -1.529 36.487 38.000 0.026 0.000 1.055 153 I HN 0.835 nan 8.210 nan 0.000 0.418 154 N N 0.291 119.008 118.700 0.028 0.000 2.573 154 N HA -0.105 4.644 4.740 0.015 0.000 0.187 154 N C 1.461 176.988 175.510 0.029 0.000 1.107 154 N CA 1.217 54.282 53.050 0.025 0.000 0.918 154 N CB -0.702 37.798 38.487 0.022 0.000 0.966 154 N HN 0.636 nan 8.380 nan 0.000 0.448 155 E N -0.509 119.715 120.200 0.040 0.000 2.651 155 E HA 0.306 4.665 4.350 0.015 0.000 0.208 155 E C 0.968 177.552 176.600 -0.027 0.000 0.997 155 E CA -0.348 56.079 56.400 0.045 0.000 1.020 155 E CB 0.298 30.085 29.700 0.145 0.000 1.052 155 E HN 0.447 nan 8.360 nan 0.000 0.465 156 L N 0.736 121.940 121.223 -0.031 0.000 2.089 156 L HA -0.250 4.099 4.340 0.015 0.000 0.213 156 L C 1.383 178.197 176.870 -0.093 0.000 1.079 156 L CA 1.277 56.078 54.840 -0.065 0.000 0.758 156 L CB -0.276 41.772 42.059 -0.019 0.000 0.891 156 L HN 0.228 nan 8.230 nan 0.000 0.433 157 N N -0.661 118.002 118.700 -0.062 0.000 2.467 157 N HA -0.082 4.667 4.740 0.015 0.000 0.184 157 N C 1.442 176.900 175.510 -0.086 0.000 1.106 157 N CA 0.447 53.460 53.050 -0.061 0.000 0.892 157 N CB 0.141 38.611 38.487 -0.028 0.000 0.969 157 N HN 0.376 nan 8.380 nan 0.000 0.454 158 E N -0.010 120.121 120.200 -0.115 0.000 2.250 158 E HA 0.097 4.456 4.350 0.015 0.000 0.192 158 E C -0.023 176.415 176.600 -0.269 0.000 0.986 158 E CA 0.086 56.420 56.400 -0.109 0.000 0.849 158 E CB 0.331 30.037 29.700 0.009 0.000 0.797 158 E HN 0.342 nan 8.360 nan 0.000 0.482 159 I N 4.717 124.988 120.570 -0.498 0.000 2.664 159 I HA 0.003 4.181 4.170 0.015 0.000 0.284 159 I C -1.917 174.013 176.117 -0.311 0.000 1.154 159 I CA -1.423 59.491 61.300 -0.643 0.000 1.402 159 I CB -0.090 37.534 38.000 -0.627 0.000 1.395 159 I HN -0.123 nan 8.210 nan 0.000 0.545 160 P HA 0.123 nan 4.420 nan 0.000 0.271 160 P C -0.789 176.389 177.300 -0.204 0.000 1.216 160 P CA -0.288 62.718 63.100 -0.157 0.000 0.771 160 P CB 0.726 32.372 31.700 -0.089 0.000 0.864 161 K N 4.005 124.254 120.400 -0.253 0.000 2.237 161 K HA 0.201 4.530 4.320 0.015 0.000 0.270 161 K C -1.374 174.946 176.600 -0.467 0.000 1.015 161 K CA -1.440 54.588 56.287 -0.431 0.000 0.949 161 K CB 0.479 32.638 32.500 -0.567 0.000 0.976 161 K HN 0.389 nan 8.250 nan 0.000 0.472 162 P HA 0.011 nan 4.420 nan 0.000 0.253 162 P C -1.494 175.675 177.300 -0.218 0.000 1.459 162 P CA 0.248 63.152 63.100 -0.327 0.000 0.908 162 P CB -0.020 31.548 31.700 -0.219 0.000 1.470 163 Y N -4.043 116.271 120.300 0.024 0.000 2.624 163 Y HA 0.476 5.032 4.550 0.010 0.000 0.334 163 Y C 0.700 176.660 175.900 0.100 0.000 1.155 163 Y CA -1.381 56.791 58.100 0.120 0.000 1.046 163 Y CB 0.338 38.905 38.460 0.178 0.000 1.316 163 Y HN -0.456 nan 8.280 nan 0.000 0.457 164 K N 1.138 121.726 120.400 0.313 0.000 2.356 164 K HA 0.517 4.846 4.320 0.015 0.000 0.195 164 K C 0.162 176.898 176.600 0.228 0.000 1.037 164 K CA 0.636 57.042 56.287 0.198 0.000 1.014 164 K CB 0.664 33.246 32.500 0.138 0.000 0.815 164 K HN 0.996 nan 8.250 nan 0.000 0.507 165 G N 0.062 109.047 108.800 0.308 0.000 2.411 165 G HA2 0.371 4.340 3.960 0.015 0.000 0.295 165 G HA3 0.371 4.340 3.960 0.015 0.000 0.295 165 G C -1.848 173.110 174.900 0.096 0.000 1.542 165 G CA -0.743 44.464 45.100 0.177 0.000 0.814 165 G HN -0.123 nan 8.290 nan 0.000 0.557 166 V N 0.592 120.472 119.914 -0.057 0.000 2.760 166 V HA 0.673 4.802 4.120 0.015 0.000 0.309 166 V C -0.300 175.710 176.094 -0.141 0.000 1.077 166 V CA -0.966 61.245 62.300 -0.150 0.000 0.910 166 V CB 2.027 33.593 31.823 -0.428 0.000 1.008 166 V HN 0.807 nan 8.190 nan 0.000 0.424 167 K N 2.052 122.362 120.400 -0.149 0.000 2.328 167 K HA 0.874 5.203 4.320 0.015 0.000 0.246 167 K C -1.535 175.009 176.600 -0.093 0.000 0.955 167 K CA -0.843 55.339 56.287 -0.175 0.000 0.817 167 K CB 2.906 35.079 32.500 -0.546 0.000 1.208 167 K HN 0.424 nan 8.250 nan 0.000 0.432 168 V N 3.523 123.449 119.914 0.019 0.000 2.925 168 V HA 0.744 4.873 4.120 0.015 0.000 0.311 168 V C -1.899 174.278 176.094 0.139 0.000 1.104 168 V CA -0.599 61.551 62.300 -0.251 0.000 0.954 168 V CB 1.431 32.902 31.823 -0.586 0.000 1.022 168 V HN 0.712 nan 8.190 nan 0.000 0.427 169 F N 4.381 124.282 119.950 -0.082 0.000 2.626 169 F HA 0.827 5.365 4.527 0.018 0.000 0.311 169 F C -1.599 174.048 175.800 -0.254 0.000 1.088 169 F CA -1.452 56.480 58.000 -0.113 0.000 0.949 169 F CB 1.768 40.691 39.000 -0.127 0.000 1.322 169 F HN 0.545 nan 8.300 nan 0.000 0.461 170 L N 2.620 123.864 121.223 0.035 0.000 2.356 170 L HA 0.759 5.108 4.340 0.015 0.000 0.277 170 L C -1.201 175.678 176.870 0.014 0.000 0.996 170 L CA -0.304 54.493 54.840 -0.072 0.000 0.822 170 L CB 1.647 43.538 42.059 -0.280 0.000 1.256 170 L HN 0.922 nan 8.230 nan 0.000 0.413 171 Q N 2.565 122.404 119.800 0.066 0.000 2.435 171 Q HA 0.351 4.700 4.340 0.015 0.000 0.282 171 Q C -1.813 174.171 176.000 -0.027 0.000 1.020 171 Q CA -0.582 55.189 55.803 -0.054 0.000 0.820 171 Q CB 2.147 30.837 28.738 -0.080 0.000 1.436 171 Q HN 0.640 nan 8.270 nan 0.000 0.395 172 D N 2.312 122.648 120.400 -0.106 0.000 2.424 172 D HA 0.012 4.661 4.640 0.015 0.000 0.244 172 D C 0.473 176.729 176.300 -0.073 0.000 1.134 172 D CA 0.079 54.090 54.000 0.017 0.000 0.881 172 D CB 1.244 41.998 40.800 -0.076 0.000 1.191 172 D HN 0.572 nan 8.370 nan 0.000 0.445 173 K N 3.529 123.970 120.400 0.067 0.000 1.987 173 K HA -0.165 4.164 4.320 0.015 0.000 0.216 173 K C 2.262 178.674 176.600 -0.312 0.000 1.051 173 K CA 1.374 57.646 56.287 -0.025 0.000 0.942 173 K CB -0.248 32.314 32.500 0.103 0.000 0.722 173 K HN 0.735 nan 8.250 nan 0.000 0.444 174 W N 1.077 121.970 121.300 -0.678 0.000 2.308 174 W HA -0.222 4.446 4.660 0.014 0.000 0.301 174 W C 1.367 177.644 176.519 -0.404 0.000 1.220 174 W CA 0.960 57.601 57.345 -1.173 0.000 1.240 174 W CB -1.054 27.890 29.460 -0.861 0.000 1.142 174 W HN -0.039 nan 8.180 nan 0.000 0.521 175 V N 3.259 122.491 119.914 -1.137 0.000 2.392 175 V HA -0.302 3.827 4.120 0.015 0.000 0.249 175 V C 2.403 178.198 176.094 -0.499 0.000 1.059 175 V CA 2.548 64.145 62.300 -1.171 0.000 1.051 175 V CB -0.769 30.397 31.823 -1.096 0.000 0.658 175 V HN 0.424 nan 8.190 nan 0.000 0.455 176 I N -1.659 118.726 120.570 -0.307 0.000 3.928 176 I HA 0.512 4.691 4.170 0.015 0.000 0.335 176 I C 0.907 177.042 176.117 0.029 0.000 1.325 176 I CA -0.247 60.956 61.300 -0.161 0.000 1.107 176 I CB -0.227 37.768 38.000 -0.008 0.000 1.014 176 I HN 0.070 nan 8.210 nan 0.000 0.400 177 A N 1.549 124.432 122.820 0.105 0.000 2.425 177 A HA 0.660 4.989 4.320 0.015 0.000 0.249 177 A C 0.608 178.441 177.584 0.416 0.000 1.084 177 A CA 0.310 52.558 52.037 0.352 0.000 0.781 177 A CB 0.056 19.393 19.000 0.561 0.000 1.019 177 A HN 0.503 nan 8.150 nan 0.000 0.490 178 G N -0.277 108.765 108.800 0.403 0.000 2.753 178 G HA2 0.492 4.461 3.960 0.015 0.000 0.285 178 G HA3 0.492 4.461 3.960 0.015 0.000 0.285 178 G C -0.153 174.957 174.900 0.350 0.000 1.344 178 G CA 0.232 45.468 45.100 0.227 0.000 1.050 178 G HN 0.703 nan 8.290 nan 0.000 0.532 179 D N -1.532 118.905 120.400 0.062 0.000 2.431 179 D HA 0.121 4.770 4.640 0.015 0.000 0.213 179 D C 0.370 176.841 176.300 0.285 0.000 1.130 179 D CA -0.062 53.862 54.000 -0.126 0.000 0.834 179 D CB 0.125 40.624 40.800 -0.502 0.000 0.985 179 D HN 0.166 nan 8.370 nan 0.000 0.504 180 L N 0.929 122.389 121.223 0.394 0.000 2.341 180 L HA 0.666 5.015 4.340 0.015 0.000 0.278 180 L C 0.310 177.437 176.870 0.428 0.000 1.005 180 L CA -1.481 53.595 54.840 0.395 0.000 0.818 180 L CB 1.961 44.166 42.059 0.243 0.000 1.259 180 L HN -0.091 nan 8.230 nan 0.000 0.418 181 A N 1.841 124.901 122.820 0.400 0.000 2.561 181 A HA 0.302 4.631 4.320 0.015 0.000 0.234 181 A C 1.243 178.920 177.584 0.155 0.000 1.055 181 A CA 0.553 52.730 52.037 0.233 0.000 0.756 181 A CB 0.277 19.483 19.000 0.344 0.000 0.986 181 A HN 0.993 nan 8.150 nan 0.000 0.505 182 G N 0.306 109.147 108.800 0.068 0.000 2.683 182 G HA2 0.349 4.318 3.960 0.015 0.000 0.213 182 G HA3 0.349 4.318 3.960 0.015 0.000 0.213 182 G C 0.513 175.458 174.900 0.075 0.000 1.142 182 G CA 1.037 46.177 45.100 0.067 0.000 0.793 182 G HN 1.702 nan 8.290 nan 0.000 0.534 183 S N -2.544 113.213 115.700 0.094 0.000 2.547 183 S HA 0.618 5.097 4.470 0.015 0.000 0.270 183 S C 0.611 175.279 174.600 0.114 0.000 1.150 183 S CA 0.109 58.358 58.200 0.082 0.000 0.850 183 S CB 1.341 64.570 63.200 0.049 0.000 1.118 183 S HN 0.307 nan 8.310 nan 0.000 0.461 184 G N 2.001 110.858 108.800 0.094 0.000 2.655 184 G HA2 0.006 3.975 3.960 0.015 0.000 0.217 184 G HA3 0.006 3.975 3.960 0.015 0.000 0.217 184 G C 1.141 176.076 174.900 0.058 0.000 1.279 184 G CA 0.702 45.864 45.100 0.104 0.000 0.870 184 G HN 0.862 nan 8.290 nan 0.000 0.560 185 N N 1.190 119.908 118.700 0.029 0.000 2.289 185 N HA -0.107 4.642 4.740 0.015 0.000 0.184 185 N C 1.670 177.160 175.510 -0.033 0.000 1.016 185 N CA 2.138 55.189 53.050 0.001 0.000 0.872 185 N CB -1.120 37.369 38.487 0.002 0.000 0.973 185 N HN 0.383 nan 8.380 nan 0.000 0.433 186 T N -3.609 110.926 114.554 -0.033 0.000 3.206 186 T HA 0.082 4.441 4.350 0.015 0.000 0.253 186 T C 0.278 174.893 174.700 -0.142 0.000 1.042 186 T CA 0.076 62.134 62.100 -0.070 0.000 0.931 186 T CB -1.495 67.351 68.868 -0.036 0.000 1.029 186 T HN 0.403 nan 8.240 nan 0.000 0.564 187 T N 0.736 115.191 114.554 -0.166 0.000 3.078 187 T HA -0.247 4.112 4.350 0.015 0.000 0.442 187 T C -0.195 174.268 174.700 -0.395 0.000 0.774 187 T CA 0.388 62.253 62.100 -0.393 0.000 2.261 187 T CB -2.360 65.963 68.868 -0.908 0.000 1.629 187 T HN 0.700 nan 8.240 nan 0.000 0.552 188 N N 0.772 119.435 118.700 -0.062 0.000 2.456 188 N HA 0.482 5.231 4.740 0.015 0.000 0.296 188 N C 0.545 175.998 175.510 -0.094 0.000 1.102 188 N CA -0.944 52.067 53.050 -0.065 0.000 0.924 188 N CB 1.058 39.523 38.487 -0.037 0.000 1.186 188 N HN 0.461 nan 8.380 nan 0.000 0.492 189 I N 0.903 121.246 120.570 -0.380 0.000 2.692 189 I HA 0.079 4.257 4.170 0.015 0.000 0.284 189 I C 1.254 177.098 176.117 -0.454 0.000 1.159 189 I CA -0.055 60.620 61.300 -1.042 0.000 1.423 189 I CB 0.557 37.938 38.000 -1.032 0.000 1.380 189 I HN 0.435 nan 8.210 nan 0.000 0.580 190 G N 3.876 112.478 108.800 -0.329 0.000 2.367 190 G HA2 0.448 4.417 3.960 0.015 0.000 0.314 190 G HA3 0.448 4.417 3.960 0.015 0.000 0.314 190 G C -0.029 174.955 174.900 0.140 0.000 1.130 190 G CA -0.448 44.664 45.100 0.020 0.000 0.864 190 G HN 0.716 nan 8.290 nan 0.000 0.486 191 S N 1.696 117.533 115.700 0.227 0.000 2.625 191 S HA 0.474 4.953 4.470 0.015 0.000 0.258 191 S C 0.910 175.678 174.600 0.280 0.000 1.256 191 S CA -0.572 57.822 58.200 0.324 0.000 0.983 191 S CB 0.286 63.822 63.200 0.561 0.000 1.032 191 S HN 0.893 nan 8.310 nan 0.000 0.572 192 I N -1.144 119.559 120.570 0.221 0.000 2.945 192 I HA 0.308 4.486 4.170 0.015 0.000 0.292 192 I C 0.455 176.707 176.117 0.225 0.000 1.093 192 I CA -0.630 60.717 61.300 0.078 0.000 1.336 192 I CB 0.375 38.260 38.000 -0.192 0.000 1.435 192 I HN 0.805 nan 8.210 nan 0.000 0.593 193 H N 3.797 122.890 119.070 0.039 0.000 2.700 193 H HA 0.696 5.261 4.556 0.014 0.000 0.269 193 H C -1.140 174.173 175.328 -0.024 0.000 1.222 193 H CA -0.519 55.564 56.048 0.059 0.000 1.254 193 H CB 0.669 30.442 29.762 0.017 0.000 1.413 193 H HN 0.889 nan 8.280 nan 0.000 0.507 194 A N 4.609 127.362 122.820 -0.111 0.000 2.530 194 A HA 0.383 4.711 4.320 0.015 0.000 0.288 194 A C -1.087 176.462 177.584 -0.059 0.000 1.172 194 A CA -0.831 51.056 52.037 -0.251 0.000 0.733 194 A CB 1.289 20.081 19.000 -0.347 0.000 1.320 194 A HN 0.757 nan 8.150 nan 0.000 0.419 195 H N -0.080 119.005 119.070 0.025 0.000 2.615 195 H HA 0.140 4.705 4.556 0.015 0.000 0.363 195 H C 0.759 176.249 175.328 0.269 0.000 1.148 195 H CA 0.658 56.776 56.048 0.117 0.000 1.401 195 H CB 0.616 30.406 29.762 0.047 0.000 1.461 195 H HN 0.798 nan 8.280 nan 0.000 0.588 196 Y N 3.150 123.651 120.300 0.334 0.000 2.219 196 Y HA -0.391 4.166 4.550 0.012 0.000 0.283 196 Y C 2.306 178.330 175.900 0.208 0.000 1.191 196 Y CA 3.067 61.359 58.100 0.320 0.000 1.199 196 Y CB -0.242 38.345 38.460 0.212 0.000 0.972 196 Y HN 0.742 nan 8.280 nan 0.000 0.527 197 K N 0.254 120.744 120.400 0.151 0.000 2.044 197 K HA -0.225 4.104 4.320 0.015 0.000 0.210 197 K C 1.670 178.177 176.600 -0.155 0.000 1.049 197 K CA 2.096 58.372 56.287 -0.018 0.000 0.927 197 K CB -1.312 31.211 32.500 0.038 0.000 0.713 197 K HN 0.593 nan 8.250 nan 0.000 0.443 198 D N -0.704 119.607 120.400 -0.148 0.000 2.218 198 D HA -0.042 4.607 4.640 0.015 0.000 0.204 198 D C 1.721 177.710 176.300 -0.518 0.000 0.976 198 D CA 0.953 54.765 54.000 -0.313 0.000 0.853 198 D CB -0.277 40.319 40.800 -0.339 0.000 0.939 198 D HN 0.539 nan 8.370 nan 0.000 0.481 199 F N 0.501 120.180 119.950 -0.452 0.000 2.187 199 F HA -0.102 4.437 4.527 0.020 0.000 0.295 199 F C 2.508 177.797 175.800 -0.851 0.000 1.091 199 F CA 0.428 57.968 58.000 -0.767 0.000 1.308 199 F CB -0.505 37.790 39.000 -1.175 0.000 1.030 199 F HN -0.184 nan 8.300 nan 0.000 0.487 200 V N -0.089 119.462 119.914 -0.605 0.000 2.295 200 V HA -0.267 3.862 4.120 0.015 0.000 0.246 200 V C 1.961 177.880 176.094 -0.292 0.000 1.049 200 V CA 1.988 64.031 62.300 -0.429 0.000 1.024 200 V CB -0.641 30.966 31.823 -0.360 0.000 0.648 200 V HN 0.305 nan 8.190 nan 0.000 0.447 201 E N -0.027 120.011 120.200 -0.270 0.000 2.347 201 E HA 0.104 4.463 4.350 0.015 0.000 0.196 201 E C 1.521 177.977 176.600 -0.240 0.000 1.008 201 E CA 0.562 56.835 56.400 -0.212 0.000 0.852 201 E CB -0.075 29.526 29.700 -0.166 0.000 0.783 201 E HN 0.692 nan 8.360 nan 0.000 0.505 202 G N 1.617 110.225 108.800 -0.320 0.000 2.212 202 G HA2 -0.272 3.697 3.960 0.015 0.000 0.255 202 G HA3 -0.272 3.697 3.960 0.015 0.000 0.255 202 G C -0.029 174.682 174.900 -0.315 0.000 1.062 202 G CA 0.262 45.153 45.100 -0.348 0.000 0.815 202 G HN 0.052 nan 8.290 nan 0.000 0.497 203 K N 0.338 120.550 120.400 -0.313 0.000 2.307 203 K HA 0.549 4.878 4.320 0.015 0.000 0.240 203 K C 1.274 177.713 176.600 -0.268 0.000 1.214 203 K CA 0.168 56.305 56.287 -0.250 0.000 1.149 203 K CB 0.579 32.947 32.500 -0.221 0.000 1.668 203 K HN 1.037 nan 8.250 nan 0.000 0.314 204 G N 0.157 108.811 108.800 -0.244 0.000 2.525 204 G HA2 0.465 4.434 3.960 0.015 0.000 0.287 204 G HA3 0.465 4.434 3.960 0.015 0.000 0.287 204 G C 0.912 175.739 174.900 -0.122 0.000 1.350 204 G CA -0.626 44.357 45.100 -0.195 0.000 1.039 204 G HN 0.585 nan 8.290 nan 0.000 0.513 205 I N -3.910 116.585 120.570 -0.125 0.000 4.035 205 I HA 0.462 4.641 4.170 0.015 0.000 0.321 205 I C -0.221 175.804 176.117 -0.153 0.000 1.289 205 I CA -0.372 60.814 61.300 -0.190 0.000 1.236 205 I CB 0.237 38.031 38.000 -0.344 0.000 1.076 205 I HN 0.021 nan 8.210 nan 0.000 0.418 206 F N 3.068 123.102 119.950 0.140 0.000 2.412 206 F HA 0.241 4.775 4.527 0.013 0.000 0.348 206 F C 1.380 177.387 175.800 0.345 0.000 1.102 206 F CA -0.187 57.963 58.000 0.250 0.000 1.196 206 F CB 0.467 39.714 39.000 0.411 0.000 1.144 206 F HN -0.034 nan 8.300 nan 0.000 0.541 207 D N 0.434 121.090 120.400 0.428 0.000 2.183 207 D HA -0.054 4.595 4.640 0.015 0.000 0.203 207 D C 0.616 177.056 176.300 0.233 0.000 0.969 207 D CA 1.168 55.341 54.000 0.289 0.000 0.842 207 D CB 0.246 41.161 40.800 0.191 0.000 0.957 207 D HN 0.471 nan 8.370 nan 0.000 0.484 208 S N -1.639 114.088 115.700 0.045 0.000 2.643 208 S HA 0.225 4.704 4.470 0.015 0.000 0.270 208 S C 0.514 174.497 174.600 -1.028 0.000 1.166 208 S CA -0.864 57.003 58.200 -0.555 0.000 0.815 208 S CB 2.425 65.474 63.200 -0.251 0.000 1.139 208 S HN -0.069 nan 8.310 nan 0.000 0.472 209 E N 0.435 119.707 120.200 -1.547 0.000 2.152 209 E HA -0.165 4.194 4.350 0.015 0.000 0.192 209 E C 1.265 177.713 176.600 -0.253 0.000 0.983 209 E CA 1.556 57.302 56.400 -1.090 0.000 0.818 209 E CB -0.269 28.769 29.700 -1.103 0.000 0.758 209 E HN 0.740 nan 8.360 nan 0.000 0.467 210 D N 0.436 120.700 120.400 -0.225 0.000 2.097 210 D HA -0.227 4.422 4.640 0.015 0.000 0.195 210 D C 1.950 178.242 176.300 -0.014 0.000 0.989 210 D CA 1.512 55.478 54.000 -0.056 0.000 0.827 210 D CB -0.018 40.761 40.800 -0.035 0.000 0.966 210 D HN 0.228 nan 8.370 nan 0.000 0.456 211 E N -1.192 119.003 120.200 -0.008 0.000 2.051 211 E HA -0.206 4.152 4.350 0.015 0.000 0.192 211 E C 1.963 178.464 176.600 -0.165 0.000 0.991 211 E CA 0.921 57.371 56.400 0.083 0.000 0.799 211 E CB -0.319 29.531 29.700 0.250 0.000 0.748 211 E HN 0.452 nan 8.360 nan 0.000 0.449 212 F N 1.282 120.888 119.950 -0.574 0.000 2.095 212 F HA -0.223 4.311 4.527 0.012 0.000 0.298 212 F C 1.846 177.411 175.800 -0.391 0.000 1.104 212 F CA 1.508 58.844 58.000 -1.107 0.000 1.232 212 F CB -0.431 38.235 39.000 -0.557 0.000 0.987 212 F HN -0.016 nan 8.300 nan 0.000 0.475 213 L N 0.236 121.223 121.223 -0.393 0.000 2.017 213 L HA -0.211 4.138 4.340 0.015 0.000 0.208 213 L C 2.298 179.033 176.870 -0.225 0.000 1.073 213 L CA 1.888 56.488 54.840 -0.399 0.000 0.745 213 L CB -0.911 41.116 42.059 -0.055 0.000 0.894 213 L HN 0.203 nan 8.230 nan 0.000 0.432 214 D N -0.967 119.377 120.400 -0.093 0.000 2.144 214 D HA -0.278 4.371 4.640 0.015 0.000 0.199 214 D C 2.045 178.306 176.300 -0.065 0.000 0.984 214 D CA 1.190 55.211 54.000 0.035 0.000 0.834 214 D CB -0.061 40.872 40.800 0.221 0.000 0.955 214 D HN 0.296 nan 8.370 nan 0.000 0.465 215 Y N -0.637 119.373 120.300 -0.482 0.000 2.114 215 Y HA -0.174 4.384 4.550 0.013 0.000 0.284 215 Y C 1.738 177.301 175.900 -0.563 0.000 1.143 215 Y CA 1.886 59.517 58.100 -0.782 0.000 1.135 215 Y CB -0.553 37.346 38.460 -0.934 0.000 0.980 215 Y HN 0.080 nan 8.280 nan 0.000 0.499 216 W N 0.169 121.350 121.300 -0.199 0.000 2.584 216 W HA 0.032 4.706 4.660 0.024 0.000 0.264 216 W C 2.310 178.695 176.519 -0.224 0.000 1.264 216 W CA 0.619 57.796 57.345 -0.280 0.000 1.306 216 W CB -0.066 29.161 29.460 -0.388 0.000 1.110 216 W HN -0.118 nan 8.180 nan 0.000 0.606 217 R N 0.039 120.514 120.500 -0.043 0.000 2.193 217 R HA -0.009 4.340 4.340 0.015 0.000 0.213 217 R C 1.009 177.299 176.300 -0.017 0.000 1.055 217 R CA 0.805 56.894 56.100 -0.017 0.000 0.995 217 R CB -0.189 30.098 30.300 -0.021 0.000 0.893 217 R HN 0.200 nan 8.270 nan 0.000 0.459 218 N N -0.603 118.046 118.700 -0.085 0.000 2.177 218 N HA -0.039 4.710 4.740 0.015 0.000 0.218 218 N C -0.828 174.426 175.510 -0.427 0.000 1.182 218 N CA -0.094 52.856 53.050 -0.167 0.000 0.882 218 N CB 0.645 39.054 38.487 -0.129 0.000 1.052 218 N HN 0.108 nan 8.380 nan 0.000 0.519 219 Y N 3.271 123.212 120.300 -0.597 0.000 2.496 219 Y HA -0.006 4.554 4.550 0.017 0.000 0.334 219 Y C 0.504 176.102 175.900 -0.505 0.000 1.080 219 Y CA -0.096 57.497 58.100 -0.844 0.000 1.355 219 Y CB 0.400 38.274 38.460 -0.976 0.000 1.193 219 Y HN -0.069 nan 8.280 nan 0.000 0.523 220 E N 6.180 125.945 120.200 -0.724 0.000 2.373 220 E HA 0.031 4.390 4.350 0.015 0.000 0.267 220 E C 0.792 177.277 176.600 -0.192 0.000 1.032 220 E CA -0.152 56.016 56.400 -0.388 0.000 0.889 220 E CB 0.834 30.270 29.700 -0.441 0.000 0.984 220 E HN 0.844 nan 8.360 nan 0.000 0.425 221 R N 0.533 121.072 120.500 0.064 0.000 2.127 221 R HA -0.086 4.263 4.340 0.015 0.000 0.238 221 R C 1.173 177.548 176.300 0.125 0.000 1.134 221 R CA 1.516 57.747 56.100 0.219 0.000 0.975 221 R CB -0.163 30.219 30.300 0.135 0.000 0.865 221 R HN 0.630 nan 8.270 nan 0.000 0.447 222 T N -4.682 109.864 114.554 -0.013 0.000 2.901 222 T HA 0.282 4.641 4.350 0.015 0.000 0.293 222 T C 0.751 175.393 174.700 -0.097 0.000 1.084 222 T CA -0.899 61.188 62.100 -0.021 0.000 1.008 222 T CB 2.034 70.897 68.868 -0.007 0.000 1.170 222 T HN -0.188 nan 8.240 nan 0.000 0.509 223 S N 0.258 115.918 115.700 -0.066 0.000 2.402 223 S HA -0.198 4.281 4.470 0.015 0.000 0.233 223 S C 1.995 176.540 174.600 -0.092 0.000 1.030 223 S CA 1.794 59.943 58.200 -0.086 0.000 1.003 223 S CB -0.587 62.590 63.200 -0.039 0.000 0.813 223 S HN 0.852 nan 8.310 nan 0.000 0.477 224 Q N 1.493 121.251 119.800 -0.069 0.000 2.014 224 Q HA -0.150 4.199 4.340 0.015 0.000 0.207 224 Q C 2.299 178.245 176.000 -0.089 0.000 0.993 224 Q CA 2.415 58.181 55.803 -0.062 0.000 0.850 224 Q CB -0.903 27.808 28.738 -0.045 0.000 0.916 224 Q HN 0.484 nan 8.270 nan 0.000 0.417 225 L N 0.083 121.237 121.223 -0.114 0.000 2.093 225 L HA -0.027 4.322 4.340 0.015 0.000 0.208 225 L C 2.466 179.202 176.870 -0.223 0.000 1.085 225 L CA 2.253 57.004 54.840 -0.148 0.000 0.755 225 L CB -1.431 40.538 42.059 -0.151 0.000 0.904 225 L HN 0.328 nan 8.230 nan 0.000 0.435 226 R N -0.138 120.194 120.500 -0.280 0.000 2.115 226 R HA -0.092 4.257 4.340 0.015 0.000 0.230 226 R C 1.851 178.005 176.300 -0.244 0.000 1.111 226 R CA 1.290 57.159 56.100 -0.385 0.000 0.976 226 R CB -0.414 29.603 30.300 -0.473 0.000 0.870 226 R HN 0.747 nan 8.270 nan 0.000 0.445 227 N N 0.700 119.309 118.700 -0.151 0.000 2.609 227 N HA -0.092 4.657 4.740 0.015 0.000 0.190 227 N C -0.090 175.385 175.510 -0.058 0.000 1.157 227 N CA 0.554 53.554 53.050 -0.084 0.000 0.918 227 N CB 0.199 38.653 38.487 -0.056 0.000 0.978 227 N HN 0.202 nan 8.380 nan 0.000 0.448 228 D N -0.782 119.571 120.400 -0.079 0.000 2.539 228 D HA 0.129 4.778 4.640 0.015 0.000 0.232 228 D C 0.847 177.133 176.300 -0.024 0.000 1.256 228 D CA 0.146 54.126 54.000 -0.034 0.000 0.810 228 D CB 1.030 41.813 40.800 -0.029 0.000 1.090 228 D HN 0.138 nan 8.370 nan 0.000 0.519 229 K N -0.354 119.981 120.400 -0.108 0.000 2.804 229 K HA 0.142 4.471 4.320 0.015 0.000 0.248 229 K C -1.031 175.512 176.600 -0.095 0.000 1.516 229 K CA -0.047 56.144 56.287 -0.160 0.000 0.881 229 K CB 1.135 33.334 32.500 -0.500 0.000 1.964 229 K HN -0.023 nan 8.250 nan 0.000 0.358 230 Y N -1.325 118.795 120.300 -0.300 0.000 2.558 230 Y HA 0.483 5.041 4.550 0.014 0.000 0.333 230 Y C -0.699 175.040 175.900 -0.269 0.000 1.125 230 Y CA -1.032 56.941 58.100 -0.211 0.000 1.039 230 Y CB 0.801 39.171 38.460 -0.149 0.000 1.331 230 Y HN 0.136 nan 8.280 nan 0.000 0.456 231 N N 1.107 119.844 118.700 0.061 0.000 2.210 231 N HA 0.074 4.823 4.740 0.015 0.000 0.203 231 N C -1.043 174.596 175.510 0.216 0.000 1.175 231 N CA 0.353 53.406 53.050 0.005 0.000 0.894 231 N CB 0.569 39.052 38.487 -0.008 0.000 1.041 231 N HN 0.896 nan 8.380 nan 0.000 0.506 232 N N -1.062 117.819 118.700 0.303 0.000 2.934 232 N HA 0.141 4.890 4.740 0.015 0.000 0.253 232 N C 0.379 176.056 175.510 0.277 0.000 1.466 232 N CA -0.691 52.522 53.050 0.270 0.000 0.858 232 N CB 0.642 39.209 38.487 0.134 0.000 1.459 232 N HN -0.276 nan 8.380 nan 0.000 0.532 233 I N 0.357 120.959 120.570 0.054 0.000 2.194 233 I HA -0.235 3.944 4.170 0.015 0.000 0.246 233 I C 1.500 177.701 176.117 0.141 0.000 1.093 233 I CA 1.837 63.143 61.300 0.011 0.000 1.355 233 I CB -0.496 37.344 38.000 -0.267 0.000 1.046 233 I HN 0.635 nan 8.210 nan 0.000 0.413 234 S N 0.260 116.014 115.700 0.090 0.000 2.356 234 S HA -0.214 4.265 4.470 0.015 0.000 0.223 234 S C 1.832 176.502 174.600 0.117 0.000 1.032 234 S CA 1.645 59.896 58.200 0.085 0.000 1.005 234 S CB -0.595 62.638 63.200 0.055 0.000 0.867 234 S HN 0.577 nan 8.310 nan 0.000 0.449 235 E N 0.156 120.447 120.200 0.152 0.000 2.153 235 E HA -0.183 4.176 4.350 0.015 0.000 0.194 235 E C 1.870 178.595 176.600 0.207 0.000 0.988 235 E CA 1.206 57.719 56.400 0.187 0.000 0.811 235 E CB -0.282 29.543 29.700 0.209 0.000 0.746 235 E HN 0.711 nan 8.360 nan 0.000 0.466 236 Y N 1.865 122.134 120.300 -0.052 0.000 2.163 236 Y HA -0.149 4.411 4.550 0.017 0.000 0.288 236 Y C 2.101 178.013 175.900 0.021 0.000 1.136 236 Y CA 1.499 59.349 58.100 -0.417 0.000 1.147 236 Y CB -0.028 38.008 38.460 -0.707 0.000 0.987 236 Y HN -0.205 nan 8.280 nan 0.000 0.509 237 R N 0.275 120.725 120.500 -0.083 0.000 2.096 237 R HA -0.184 4.165 4.340 0.015 0.000 0.235 237 R C 2.271 178.550 176.300 -0.035 0.000 1.127 237 R CA 1.341 57.373 56.100 -0.113 0.000 0.968 237 R CB -0.501 29.828 30.300 0.048 0.000 0.861 237 R HN 0.454 nan 8.270 nan 0.000 0.440 238 N N 0.117 118.852 118.700 0.058 0.000 2.216 238 N HA -0.181 4.568 4.740 0.015 0.000 0.183 238 N C 1.569 177.186 175.510 0.177 0.000 1.017 238 N CA 0.919 54.048 53.050 0.132 0.000 0.861 238 N CB -0.055 38.510 38.487 0.129 0.000 0.986 238 N HN 0.267 nan 8.380 nan 0.000 0.428 239 W N 2.094 123.367 121.300 -0.044 0.000 2.338 239 W HA -0.062 4.608 4.660 0.017 0.000 0.304 239 W C 1.988 178.431 176.519 -0.128 0.000 1.212 239 W CA 0.928 58.248 57.345 -0.043 0.000 1.264 239 W CB -0.284 29.186 29.460 0.017 0.000 1.142 239 W HN -0.023 nan 8.180 nan 0.000 0.512 240 I N 0.028 120.458 120.570 -0.234 0.000 2.179 240 I HA -0.304 3.875 4.170 0.015 0.000 0.242 240 I C 2.341 178.293 176.117 -0.274 0.000 1.088 240 I CA 1.869 62.932 61.300 -0.394 0.000 1.357 240 I CB -1.809 35.992 38.000 -0.331 0.000 1.051 240 I HN 0.138 nan 8.210 nan 0.000 0.409 241 Y N 2.735 122.907 120.300 -0.213 0.000 2.224 241 Y HA -0.174 4.385 4.550 0.014 0.000 0.289 241 Y C 2.453 178.255 175.900 -0.165 0.000 1.146 241 Y CA 1.499 59.507 58.100 -0.153 0.000 1.182 241 Y CB -0.397 38.007 38.460 -0.094 0.000 0.983 241 Y HN 0.035 nan 8.280 nan 0.000 0.524 242 R N 0.367 120.597 120.500 -0.450 0.000 2.339 242 R HA 0.137 4.486 4.340 0.015 0.000 0.199 242 R C 1.123 177.142 176.300 -0.468 0.000 1.018 242 R CA 0.671 56.466 56.100 -0.508 0.000 1.036 242 R CB -0.386 29.783 30.300 -0.218 0.000 0.899 242 R HN 0.577 nan 8.270 nan 0.000 0.473 243 G N 1.906 110.409 108.800 -0.494 0.000 2.165 243 G HA2 -0.317 3.652 3.960 0.015 0.000 0.226 243 G HA3 -0.317 3.652 3.960 0.015 0.000 0.226 243 G C -0.176 174.394 174.900 -0.550 0.000 1.035 243 G CA -0.153 44.688 45.100 -0.432 0.000 0.744 243 G HN 0.394 nan 8.290 nan 0.000 0.501 244 R N -1.503 118.426 120.500 -0.952 0.000 3.261 244 R HA -0.199 4.149 4.340 0.015 0.000 0.257 244 R C 0.590 176.370 176.300 -0.866 0.000 1.014 244 R CA 1.844 56.961 56.100 -1.638 0.000 0.681 244 R CB -1.829 27.836 30.300 -1.058 0.000 1.155 244 R HN 1.353 nan 8.270 nan 0.000 0.424 245 K N 0.000 119.980 120.400 -0.700 0.000 2.780 245 K HA 0.000 4.329 4.320 0.015 0.000 0.191 245 K CA 0.000 56.230 56.287 -0.095 0.000 0.838 245 K CB 0.000 32.449 32.500 -0.085 0.000 1.064 245 K HN 0.000 nan 8.250 nan 0.000 0.543