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 1e0s_1_A DATA FIRST_RESID 2 DATA SEQUENCE GKVLSKIFGN KEMRILMLGL DAAGKTTILY KLKLGQSVTT IPTVGFNVET DATA SEQUENCE VTYKNVKFNV WDVGGQDKIR PLWRHYYTGT QGLIFVVDCA DRDRIDEARQ DATA SEQUENCE ELHRIINDRE MRDAIILIFA NKQDLPDAMK PHEIQEKLGL TRIRDRNWYV DATA SEQUENCE QPSCATSGDG LYEGLTWLTS NYK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.954 174.900 0.090 0.000 0.946 2 G CA 0.000 45.164 45.100 0.107 0.000 0.502 3 K N 0.765 121.189 120.400 0.040 0.000 2.063 3 K HA -0.057 4.262 4.320 -0.000 0.000 0.208 3 K C 2.639 179.224 176.600 -0.024 0.000 1.048 3 K CA 2.080 58.376 56.287 0.015 0.000 0.928 3 K CB -0.319 32.176 32.500 -0.008 0.000 0.713 3 K HN 0.347 nan 8.250 nan 0.000 0.442 4 V N -0.095 119.763 119.914 -0.094 0.000 2.261 4 V HA -0.237 3.882 4.120 -0.000 0.000 0.246 4 V C 2.195 178.235 176.094 -0.090 0.000 1.047 4 V CA 1.541 63.727 62.300 -0.190 0.000 1.015 4 V CB -0.952 30.559 31.823 -0.521 0.000 0.642 4 V HN 0.200 nan 8.190 nan 0.000 0.446 5 L N 0.302 121.521 121.223 -0.007 0.000 2.083 5 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 5 L C 2.922 179.845 176.870 0.088 0.000 1.083 5 L CA 1.944 56.766 54.840 -0.029 0.000 0.752 5 L CB -0.627 41.346 42.059 -0.143 0.000 0.899 5 L HN 0.424 nan 8.230 nan 0.000 0.433 6 S N -0.469 115.335 115.700 0.174 0.000 2.382 6 S HA -0.212 4.258 4.470 -0.000 0.000 0.228 6 S C 2.017 176.700 174.600 0.138 0.000 1.027 6 S CA 1.411 59.755 58.200 0.239 0.000 0.991 6 S CB 0.019 63.328 63.200 0.182 0.000 0.823 6 S HN 0.293 nan 8.310 nan 0.000 0.469 7 K N 0.327 120.758 120.400 0.052 0.000 2.116 7 K HA 0.102 4.422 4.320 -0.000 0.000 0.203 7 K C 1.892 178.491 176.600 -0.001 0.000 1.052 7 K CA 0.952 57.251 56.287 0.019 0.000 0.952 7 K CB -0.094 32.396 32.500 -0.017 0.000 0.729 7 K HN 0.349 nan 8.250 nan 0.000 0.446 8 I N -0.060 120.471 120.570 -0.065 0.000 2.193 8 I HA -0.207 3.963 4.170 -0.000 0.000 0.240 8 I C 1.705 177.749 176.117 -0.120 0.000 1.084 8 I CA 1.050 62.253 61.300 -0.162 0.000 1.365 8 I CB -0.161 37.635 38.000 -0.340 0.000 1.064 8 I HN 0.069 nan 8.210 nan 0.000 0.410 9 F N 0.735 120.745 119.950 0.100 0.000 2.219 9 F HA 0.221 4.748 4.527 -0.001 0.000 0.294 9 F C 1.960 177.829 175.800 0.116 0.000 1.086 9 F CA 0.627 58.693 58.000 0.110 0.000 1.330 9 F CB -1.275 37.846 39.000 0.200 0.000 1.047 9 F HN 0.191 nan 8.300 nan 0.000 0.495 10 G N 0.919 109.904 108.800 0.308 0.000 2.596 10 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.295 10 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.295 10 G C 0.590 175.594 174.900 0.173 0.000 1.240 10 G CA 0.482 45.700 45.100 0.197 0.000 0.985 10 G HN 0.309 nan 8.290 nan 0.000 0.555 11 N N 1.495 120.260 118.700 0.109 0.000 2.279 11 N HA 0.134 4.874 4.740 -0.000 0.000 0.226 11 N C 0.313 175.863 175.510 0.067 0.000 1.126 11 N CA 0.249 53.338 53.050 0.065 0.000 0.846 11 N CB 0.507 39.017 38.487 0.038 0.000 1.050 11 N HN 0.520 nan 8.380 nan 0.000 0.502 12 K N 1.249 121.712 120.400 0.104 0.000 2.382 12 K HA 0.108 4.428 4.320 -0.000 0.000 0.275 12 K C 0.108 176.728 176.600 0.034 0.000 1.009 12 K CA 0.262 56.612 56.287 0.106 0.000 0.970 12 K CB 0.808 33.400 32.500 0.153 0.000 0.934 12 K HN 0.128 nan 8.250 nan 0.000 0.479 13 E N 3.932 124.166 120.200 0.057 0.000 2.115 13 E HA 0.262 4.611 4.350 -0.000 0.000 0.282 13 E C -0.499 176.076 176.600 -0.042 0.000 0.987 13 E CA -0.297 56.105 56.400 0.003 0.000 0.797 13 E CB 0.897 30.621 29.700 0.039 0.000 1.086 13 E HN 0.391 nan 8.360 nan 0.000 0.397 14 M N 1.150 120.642 119.600 -0.179 0.000 2.413 14 M HA 0.526 5.006 4.480 -0.000 0.000 0.287 14 M C -0.945 175.200 176.300 -0.257 0.000 1.186 14 M CA -0.851 54.285 55.300 -0.274 0.000 0.927 14 M CB 2.383 34.616 32.600 -0.610 0.000 1.715 14 M HN 0.132 nan 8.290 nan 0.000 0.478 15 R N 2.526 122.926 120.500 -0.166 0.000 2.310 15 R HA 0.810 5.150 4.340 -0.000 0.000 0.324 15 R C -1.395 174.827 176.300 -0.131 0.000 0.955 15 R CA -0.380 55.648 56.100 -0.120 0.000 0.830 15 R CB 1.813 32.104 30.300 -0.014 0.000 1.154 15 R HN 0.712 nan 8.270 nan 0.000 0.458 16 I N 4.097 124.545 120.570 -0.203 0.000 2.545 16 I HA 0.355 4.525 4.170 -0.000 0.000 0.292 16 I C -0.539 175.534 176.117 -0.072 0.000 1.040 16 I CA -0.826 60.357 61.300 -0.195 0.000 1.068 16 I CB 2.167 39.894 38.000 -0.455 0.000 1.251 16 I HN 0.332 nan 8.210 nan 0.000 0.424 17 L N 5.963 127.170 121.223 -0.027 0.000 2.309 17 L HA 0.583 4.922 4.340 -0.000 0.000 0.282 17 L C -0.403 176.428 176.870 -0.065 0.000 1.036 17 L CA -0.442 54.360 54.840 -0.063 0.000 0.806 17 L CB 1.676 43.662 42.059 -0.122 0.000 1.220 17 L HN 0.583 nan 8.230 nan 0.000 0.429 18 M N 5.433 124.977 119.600 -0.094 0.000 2.043 18 M HA 0.535 5.015 4.480 -0.000 0.000 0.322 18 M C -1.657 174.466 176.300 -0.295 0.000 0.962 18 M CA -0.243 55.004 55.300 -0.088 0.000 0.927 18 M CB 0.766 33.392 32.600 0.042 0.000 1.466 18 M HN 0.492 nan 8.290 nan 0.000 0.412 19 L N 3.461 124.468 121.223 -0.359 0.000 2.279 19 L HA 1.089 5.429 4.340 -0.000 0.000 0.262 19 L C 0.132 176.589 176.870 -0.687 0.000 1.019 19 L CA -1.092 53.421 54.840 -0.546 0.000 0.823 19 L CB 2.399 44.111 42.059 -0.578 0.000 1.358 19 L HN 0.829 nan 8.230 nan 0.000 0.432 20 G N -0.002 108.387 108.800 -0.685 0.000 2.328 20 G HA2 0.300 4.260 3.960 -0.000 0.000 0.299 20 G HA3 0.300 4.260 3.960 -0.000 0.000 0.299 20 G C -1.465 173.218 174.900 -0.361 0.000 1.435 20 G CA -1.048 43.558 45.100 -0.823 0.000 0.865 20 G HN 0.407 nan 8.290 nan 0.000 0.601 21 L N 1.139 122.226 121.223 -0.227 0.000 2.483 21 L HA 0.192 4.532 4.340 -0.000 0.000 0.277 21 L C 0.938 177.764 176.870 -0.074 0.000 1.248 21 L CA -0.510 54.289 54.840 -0.067 0.000 0.825 21 L CB 0.229 42.281 42.059 -0.011 0.000 1.096 21 L HN 0.766 nan 8.230 nan 0.000 0.512 22 D N 1.375 121.765 120.400 -0.018 0.000 2.472 22 D HA 0.106 4.746 4.640 -0.000 0.000 0.237 22 D C 0.720 177.001 176.300 -0.032 0.000 1.141 22 D CA 0.488 54.477 54.000 -0.017 0.000 0.875 22 D CB 1.127 41.936 40.800 0.016 0.000 1.192 22 D HN 0.800 nan 8.370 nan 0.000 0.450 23 A N 1.211 124.005 122.820 -0.043 0.000 3.383 23 A HA -0.208 4.111 4.320 -0.000 0.000 0.264 23 A C 1.695 179.241 177.584 -0.062 0.000 1.154 23 A CA 1.338 53.349 52.037 -0.044 0.000 1.179 23 A CB -2.059 16.926 19.000 -0.024 0.000 1.133 23 A HN 1.194 nan 8.150 nan 0.000 0.933 24 A N -1.273 121.493 122.820 -0.089 0.000 1.969 24 A HA 0.424 4.744 4.320 -0.000 0.000 0.218 24 A C 2.567 180.084 177.584 -0.112 0.000 1.169 24 A CA 2.339 54.312 52.037 -0.107 0.000 0.635 24 A CB -0.526 18.374 19.000 -0.167 0.000 0.810 24 A HN 2.744 nan 8.150 nan 0.000 0.445 25 G N -1.660 107.066 108.800 -0.123 0.000 2.174 25 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.140 25 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.140 25 G C 0.716 175.511 174.900 -0.175 0.000 1.031 25 G CA 0.422 45.439 45.100 -0.137 0.000 0.728 25 G HN 0.409 nan 8.290 nan 0.000 0.496 26 K N -0.008 120.284 120.400 -0.179 0.000 2.026 26 K HA -0.035 4.284 4.320 -0.000 0.000 0.208 26 K C 2.523 178.969 176.600 -0.256 0.000 1.048 26 K CA 1.819 57.982 56.287 -0.206 0.000 0.929 26 K CB -0.321 32.062 32.500 -0.195 0.000 0.713 26 K HN 0.241 nan 8.250 nan 0.000 0.439 27 T N 1.044 115.444 114.554 -0.256 0.000 2.720 27 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 27 T C 1.945 176.372 174.700 -0.455 0.000 1.037 27 T CA 1.946 63.814 62.100 -0.386 0.000 1.144 27 T CB -0.432 68.272 68.868 -0.275 0.000 0.864 27 T HN 0.310 nan 8.240 nan 0.000 0.444 28 T N 2.173 116.582 114.554 -0.241 0.000 2.746 28 T HA 0.016 4.365 4.350 -0.000 0.000 0.267 28 T C 1.981 176.570 174.700 -0.185 0.000 1.039 28 T CA 0.921 62.941 62.100 -0.135 0.000 1.142 28 T CB -0.428 68.382 68.868 -0.096 0.000 0.866 28 T HN 0.339 nan 8.240 nan 0.000 0.444 29 I N 0.827 121.243 120.570 -0.256 0.000 2.163 29 I HA -0.181 3.988 4.170 -0.000 0.000 0.243 29 I C 2.301 178.247 176.117 -0.286 0.000 1.085 29 I CA 1.387 62.507 61.300 -0.300 0.000 1.347 29 I CB -0.467 37.325 38.000 -0.347 0.000 1.044 29 I HN 0.208 nan 8.210 nan 0.000 0.408 30 L N -0.858 120.160 121.223 -0.342 0.000 2.046 30 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 30 L C 2.670 179.407 176.870 -0.221 0.000 1.077 30 L CA 1.310 55.939 54.840 -0.352 0.000 0.747 30 L CB -0.836 40.958 42.059 -0.441 0.000 0.896 30 L HN 0.178 nan 8.230 nan 0.000 0.432 31 Y N 0.384 120.608 120.300 -0.128 0.000 2.207 31 Y HA -0.215 4.335 4.550 -0.000 0.000 0.287 31 Y C 2.663 178.511 175.900 -0.086 0.000 1.156 31 Y CA 0.769 58.814 58.100 -0.093 0.000 1.182 31 Y CB -0.504 37.909 38.460 -0.078 0.000 0.979 31 Y HN 0.051 nan 8.280 nan 0.000 0.521 32 K N 0.323 120.746 120.400 0.037 0.000 2.097 32 K HA -0.044 4.276 4.320 -0.000 0.000 0.205 32 K C 1.777 178.356 176.600 -0.035 0.000 1.050 32 K CA 0.809 57.086 56.287 -0.018 0.000 0.938 32 K CB -0.518 31.927 32.500 -0.091 0.000 0.718 32 K HN 0.345 nan 8.250 nan 0.000 0.442 33 L N 1.034 122.201 121.223 -0.094 0.000 2.610 33 L HA -0.016 4.324 4.340 -0.000 0.000 0.232 33 L C 0.248 177.121 176.870 0.006 0.000 1.149 33 L CA 0.278 55.073 54.840 -0.075 0.000 0.872 33 L CB -0.134 41.828 42.059 -0.162 0.000 0.992 33 L HN 0.079 nan 8.230 nan 0.000 0.447 34 K N -0.761 119.660 120.400 0.035 0.000 3.391 34 K HA -0.161 4.159 4.320 -0.000 0.000 0.307 34 K C 0.058 176.697 176.600 0.065 0.000 1.304 34 K CA 0.743 57.068 56.287 0.064 0.000 0.904 34 K CB -2.218 30.322 32.500 0.067 0.000 1.293 34 K HN 0.344 nan 8.250 nan 0.000 0.470 35 L N 0.849 122.086 121.223 0.023 0.000 2.480 35 L HA 0.139 4.478 4.340 -0.000 0.000 0.243 35 L C 1.861 178.757 176.870 0.043 0.000 1.315 35 L CA 0.343 55.185 54.840 0.004 0.000 1.231 35 L CB -0.012 41.977 42.059 -0.117 0.000 1.444 35 L HN 0.282 nan 8.230 nan 0.000 0.409 36 G N 0.261 109.133 108.800 0.119 0.000 2.430 36 G HA2 -0.060 3.899 3.960 -0.000 0.000 0.216 36 G HA3 -0.060 3.899 3.960 -0.000 0.000 0.216 36 G C 0.836 175.823 174.900 0.145 0.000 1.146 36 G CA 0.053 45.273 45.100 0.200 0.000 0.793 36 G HN 0.363 nan 8.290 nan 0.000 0.537 37 Q N 0.295 120.146 119.800 0.084 0.000 2.222 37 Q HA 0.554 4.894 4.340 -0.000 0.000 0.252 37 Q C -0.193 175.832 176.000 0.041 0.000 0.926 37 Q CA -0.160 55.681 55.803 0.063 0.000 0.899 37 Q CB 1.858 30.628 28.738 0.055 0.000 1.250 37 Q HN 0.375 nan 8.270 nan 0.000 0.441 38 S N -0.951 114.769 115.700 0.032 0.000 2.643 38 S HA 0.685 5.155 4.470 -0.000 0.000 0.270 38 S C -1.039 173.574 174.600 0.021 0.000 1.166 38 S CA -0.807 57.405 58.200 0.019 0.000 0.815 38 S CB 1.106 64.299 63.200 -0.011 0.000 1.139 38 S HN 0.207 nan 8.310 nan 0.000 0.472 39 V N 1.597 121.524 119.914 0.021 0.000 2.448 39 V HA 0.580 4.700 4.120 -0.000 0.000 0.295 39 V C -0.262 175.837 176.094 0.008 0.000 1.025 39 V CA -0.471 61.841 62.300 0.020 0.000 0.859 39 V CB 1.524 33.366 31.823 0.031 0.000 0.988 39 V HN 1.010 nan 8.190 nan 0.000 0.431 40 T N 3.491 118.044 114.554 -0.002 0.000 2.806 40 T HA 0.497 4.847 4.350 -0.000 0.000 0.290 40 T C 0.111 174.798 174.700 -0.021 0.000 0.966 40 T CA -0.211 61.876 62.100 -0.023 0.000 1.060 40 T CB 1.078 69.932 68.868 -0.023 0.000 0.927 40 T HN 0.719 nan 8.240 nan 0.000 0.485 41 T N 3.208 117.734 114.554 -0.046 0.000 2.863 41 T HA 0.582 4.932 4.350 -0.000 0.000 0.285 41 T C -0.084 174.556 174.700 -0.100 0.000 1.009 41 T CA -0.615 61.462 62.100 -0.038 0.000 0.989 41 T CB 0.868 69.743 68.868 0.012 0.000 1.004 41 T HN 0.463 nan 8.240 nan 0.000 0.455 42 I N 4.072 124.605 120.570 -0.061 0.000 2.555 42 I HA 0.248 4.418 4.170 -0.000 0.000 0.275 42 I C -1.800 174.312 176.117 -0.007 0.000 1.082 42 I CA -2.003 59.257 61.300 -0.068 0.000 1.167 42 I CB 1.675 39.659 38.000 -0.026 0.000 1.312 42 I HN 0.440 nan 8.210 nan 0.000 0.493 43 P HA -0.028 nan 4.420 nan 0.000 0.223 43 P C 0.479 177.859 177.300 0.133 0.000 1.151 43 P CA 1.045 64.214 63.100 0.115 0.000 0.787 43 P CB 0.317 32.145 31.700 0.213 0.000 0.788 44 T N -1.974 112.675 114.554 0.158 0.000 2.885 44 T HA 0.271 4.621 4.350 -0.000 0.000 0.322 44 T C -1.148 173.620 174.700 0.112 0.000 1.387 44 T CA -0.714 61.455 62.100 0.115 0.000 1.041 44 T CB 0.972 69.899 68.868 0.097 0.000 1.287 44 T HN -0.420 nan 8.240 nan 0.000 0.491 45 V N 3.894 123.850 119.914 0.071 0.000 2.539 45 V HA 0.370 4.490 4.120 -0.000 0.000 0.300 45 V C 1.890 178.034 176.094 0.082 0.000 1.019 45 V CA 1.825 64.162 62.300 0.061 0.000 1.160 45 V CB 0.155 32.002 31.823 0.039 0.000 0.901 45 V HN 1.446 nan 8.190 nan 0.000 0.481 46 G N 4.633 113.484 108.800 0.086 0.000 2.195 46 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.246 46 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.246 46 G C -0.061 174.951 174.900 0.186 0.000 0.984 46 G CA 0.144 45.307 45.100 0.105 0.000 0.633 46 G HN 0.856 nan 8.290 nan 0.000 0.525 47 F N 3.425 123.376 119.950 0.002 0.000 2.308 47 F HA 0.614 5.140 4.527 -0.001 0.000 0.370 47 F C -0.416 175.366 175.800 -0.030 0.000 1.100 47 F CA -2.374 55.619 58.000 -0.012 0.000 1.108 47 F CB 0.339 39.320 39.000 -0.032 0.000 1.293 47 F HN 0.007 nan 8.300 nan 0.000 0.478 48 N N 5.537 124.116 118.700 -0.202 0.000 2.419 48 N HA 0.371 5.111 4.740 -0.000 0.000 0.277 48 N C -1.117 174.164 175.510 -0.382 0.000 1.006 48 N CA -0.340 52.551 53.050 -0.266 0.000 0.923 48 N CB 2.471 40.903 38.487 -0.092 0.000 1.140 48 N HN 0.254 nan 8.380 nan 0.000 0.488 49 V N 2.100 121.766 119.914 -0.414 0.000 2.417 49 V HA 0.248 4.367 4.120 -0.000 0.000 0.291 49 V C 0.051 176.061 176.094 -0.140 0.000 1.024 49 V CA -0.725 61.381 62.300 -0.324 0.000 0.861 49 V CB 1.882 33.387 31.823 -0.530 0.000 0.985 49 V HN 0.463 nan 8.190 nan 0.000 0.436 50 E N 2.457 122.615 120.200 -0.070 0.000 2.175 50 E HA 0.498 4.848 4.350 -0.000 0.000 0.278 50 E C -0.586 176.016 176.600 0.003 0.000 0.969 50 E CA -0.320 56.056 56.400 -0.039 0.000 0.796 50 E CB 2.087 31.752 29.700 -0.058 0.000 1.104 50 E HN 0.627 nan 8.360 nan 0.000 0.395 51 T N 1.721 116.293 114.554 0.030 0.000 2.792 51 T HA 0.420 4.770 4.350 -0.000 0.000 0.280 51 T C -0.233 174.512 174.700 0.075 0.000 0.990 51 T CA -0.552 61.595 62.100 0.079 0.000 0.960 51 T CB 1.235 70.162 68.868 0.099 0.000 0.939 51 T HN 0.068 nan 8.240 nan 0.000 0.439 52 V N 3.873 123.858 119.914 0.118 0.000 2.448 52 V HA 0.592 4.712 4.120 -0.000 0.000 0.295 52 V C 0.547 176.763 176.094 0.202 0.000 1.025 52 V CA -0.959 61.411 62.300 0.117 0.000 0.859 52 V CB 1.775 33.611 31.823 0.023 0.000 0.988 52 V HN 1.069 nan 8.190 nan 0.000 0.431 53 T N 1.820 116.461 114.554 0.146 0.000 2.829 53 T HA 0.647 4.997 4.350 -0.000 0.000 0.282 53 T C -1.016 173.797 174.700 0.188 0.000 0.990 53 T CA -0.535 61.646 62.100 0.134 0.000 1.028 53 T CB 1.205 70.111 68.868 0.063 0.000 0.951 53 T HN 0.613 nan 8.240 nan 0.000 0.460 54 Y N 3.544 123.867 120.300 0.038 0.000 2.373 54 Y HA 0.364 4.913 4.550 -0.000 0.000 0.327 54 Y C 0.639 176.530 175.900 -0.015 0.000 1.036 54 Y CA -0.790 57.330 58.100 0.033 0.000 1.265 54 Y CB 0.457 38.961 38.460 0.074 0.000 1.108 54 Y HN 1.000 nan 8.280 nan 0.000 0.471 55 K N 1.590 121.755 120.400 -0.393 0.000 2.081 55 K HA -0.339 3.981 4.320 -0.000 0.000 0.150 55 K C -0.123 176.396 176.600 -0.135 0.000 0.905 55 K CA 1.776 57.888 56.287 -0.292 0.000 0.333 55 K CB -1.037 31.236 32.500 -0.378 0.000 0.733 55 K HN 0.682 nan 8.250 nan 0.000 0.766 56 N N 1.332 119.972 118.700 -0.101 0.000 2.235 56 N HA 0.151 4.890 4.740 -0.000 0.000 0.209 56 N C -0.487 174.958 175.510 -0.109 0.000 1.122 56 N CA 0.204 53.210 53.050 -0.073 0.000 0.845 56 N CB 0.461 38.924 38.487 -0.041 0.000 1.004 56 N HN 0.103 nan 8.380 nan 0.000 0.499 57 V N 0.878 120.702 119.914 -0.150 0.000 2.472 57 V HA 0.323 4.443 4.120 -0.000 0.000 0.290 57 V C 0.281 176.268 176.094 -0.179 0.000 1.037 57 V CA -0.740 61.391 62.300 -0.282 0.000 0.908 57 V CB 2.203 33.700 31.823 -0.543 0.000 0.985 57 V HN -0.042 nan 8.190 nan 0.000 0.454 58 K N 3.639 123.901 120.400 -0.229 0.000 2.426 58 K HA 0.586 4.906 4.320 -0.000 0.000 0.254 58 K C -1.804 174.693 176.600 -0.171 0.000 0.936 58 K CA -0.510 55.724 56.287 -0.089 0.000 0.801 58 K CB 1.277 33.768 32.500 -0.015 0.000 1.139 58 K HN 0.454 nan 8.250 nan 0.000 0.424 59 F N 2.148 122.076 119.950 -0.035 0.000 2.421 59 F HA 0.387 4.913 4.527 -0.000 0.000 0.337 59 F C 0.136 175.940 175.800 0.006 0.000 1.105 59 F CA -0.666 57.317 58.000 -0.028 0.000 1.049 59 F CB 1.498 40.470 39.000 -0.046 0.000 1.139 59 F HN 0.473 nan 8.300 nan 0.000 0.479 60 N N 1.095 119.910 118.700 0.193 0.000 2.362 60 N HA 0.732 5.472 4.740 -0.000 0.000 0.298 60 N C -1.619 173.911 175.510 0.034 0.000 1.048 60 N CA -0.567 52.573 53.050 0.150 0.000 0.858 60 N CB 2.204 40.841 38.487 0.250 0.000 1.218 60 N HN 0.224 nan 8.380 nan 0.000 0.488 61 V N 1.996 121.917 119.914 0.011 0.000 2.638 61 V HA 0.712 4.832 4.120 -0.000 0.000 0.306 61 V C -1.219 174.886 176.094 0.019 0.000 1.052 61 V CA -0.723 61.518 62.300 -0.098 0.000 0.885 61 V CB 0.895 32.662 31.823 -0.094 0.000 0.999 61 V HN 0.881 nan 8.190 nan 0.000 0.424 62 W N 1.846 123.036 121.300 -0.184 0.000 3.153 62 W HA 0.686 5.346 4.660 -0.001 0.000 0.316 62 W C -1.513 174.923 176.519 -0.140 0.000 1.255 62 W CA -0.828 56.414 57.345 -0.172 0.000 1.192 62 W CB 0.591 29.947 29.460 -0.173 0.000 1.400 62 W HN 0.399 nan 8.180 nan 0.000 0.568 63 D N 2.305 122.836 120.400 0.219 0.000 2.351 63 D HA 0.294 4.934 4.640 -0.000 0.000 0.251 63 D C 0.728 177.175 176.300 0.246 0.000 1.137 63 D CA -0.005 54.069 54.000 0.122 0.000 0.879 63 D CB 1.518 42.397 40.800 0.131 0.000 1.181 63 D HN 0.496 nan 8.370 nan 0.000 0.448 64 V N -0.553 119.402 119.914 0.068 0.000 3.513 64 V HA 0.795 4.914 4.120 -0.000 0.000 0.297 64 V C 1.348 177.595 176.094 0.256 0.000 1.058 64 V CA -0.038 62.367 62.300 0.175 0.000 1.003 64 V CB 0.700 32.567 31.823 0.074 0.000 1.236 64 V HN 0.778 nan 8.190 nan 0.000 0.436 65 G N -1.223 107.781 108.800 0.340 0.000 2.157 65 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.248 65 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.248 65 G C 0.584 175.612 174.900 0.213 0.000 0.979 65 G CA 0.331 45.573 45.100 0.236 0.000 0.650 65 G HN 1.710 nan 8.290 nan 0.000 0.529 66 G N -0.813 108.154 108.800 0.278 0.000 2.516 66 G HA2 0.509 4.469 3.960 -0.000 0.000 0.276 66 G HA3 0.509 4.469 3.960 -0.000 0.000 0.276 66 G C 0.246 175.195 174.900 0.082 0.000 1.390 66 G CA -0.181 45.025 45.100 0.177 0.000 1.050 66 G HN 0.540 nan 8.290 nan 0.000 0.519 67 Q N -0.444 119.369 119.800 0.022 0.000 2.315 67 Q HA 0.021 4.361 4.340 -0.000 0.000 0.289 67 Q C 0.665 176.597 176.000 -0.114 0.000 1.044 67 Q CA -0.196 55.586 55.803 -0.035 0.000 0.920 67 Q CB 0.806 29.520 28.738 -0.041 0.000 1.214 67 Q HN 0.461 nan 8.270 nan 0.000 0.392 68 D N 2.173 122.506 120.400 -0.112 0.000 2.203 68 D HA -0.230 4.410 4.640 -0.000 0.000 0.199 68 D C 1.499 177.661 176.300 -0.230 0.000 0.997 68 D CA 1.588 55.486 54.000 -0.169 0.000 0.863 68 D CB 0.038 40.772 40.800 -0.109 0.000 0.928 68 D HN 0.588 nan 8.370 nan 0.000 0.458 69 K N 0.994 121.284 120.400 -0.182 0.000 2.362 69 K HA -0.069 4.250 4.320 -0.000 0.000 0.200 69 K C 1.953 178.391 176.600 -0.270 0.000 1.046 69 K CA 0.941 57.116 56.287 -0.187 0.000 0.952 69 K CB -0.413 32.014 32.500 -0.122 0.000 0.753 69 K HN 0.376 nan 8.250 nan 0.000 0.466 70 I N -2.375 117.976 120.570 -0.364 0.000 3.728 70 I HA 0.083 4.253 4.170 -0.000 0.000 0.307 70 I C 1.726 177.325 176.117 -0.863 0.000 1.276 70 I CA -0.321 60.665 61.300 -0.523 0.000 1.285 70 I CB 0.069 37.754 38.000 -0.526 0.000 1.038 70 I HN -0.070 nan 8.210 nan 0.000 0.445 71 R N 1.626 121.576 120.500 -0.917 0.000 2.105 71 R HA -0.059 4.280 4.340 -0.000 0.000 0.239 71 R C -0.332 175.519 176.300 -0.748 0.000 1.135 71 R CA 1.608 56.952 56.100 -1.259 0.000 0.967 71 R CB -1.732 28.045 30.300 -0.872 0.000 0.861 71 R HN 0.400 nan 8.270 nan 0.000 0.442 72 P HA -0.137 nan 4.420 nan 0.000 0.216 72 P C 1.029 178.120 177.300 -0.348 0.000 1.150 72 P CA 1.170 64.099 63.100 -0.286 0.000 0.837 72 P CB -0.003 31.575 31.700 -0.202 0.000 0.786 73 L N -2.888 118.050 121.223 -0.476 0.000 2.275 73 L HA -0.107 4.233 4.340 -0.000 0.000 0.215 73 L C 2.092 178.763 176.870 -0.330 0.000 1.119 73 L CA 0.857 55.341 54.840 -0.593 0.000 0.790 73 L CB -0.823 40.996 42.059 -0.400 0.000 0.919 73 L HN 0.087 nan 8.230 nan 0.000 0.443 74 W N 1.215 122.268 121.300 -0.411 0.000 2.388 74 W HA -0.125 4.535 4.660 -0.000 0.000 0.294 74 W C 2.684 178.956 176.519 -0.412 0.000 1.212 74 W CA 0.846 58.030 57.345 -0.268 0.000 1.271 74 W CB -0.664 28.806 29.460 0.017 0.000 1.126 74 W HN 0.292 nan 8.180 nan 0.000 0.535 75 R N -0.230 120.066 120.500 -0.341 0.000 2.328 75 R HA -0.071 4.269 4.340 -0.000 0.000 0.207 75 R C 1.351 177.549 176.300 -0.170 0.000 1.056 75 R CA 1.369 57.068 56.100 -0.668 0.000 1.016 75 R CB -1.393 28.761 30.300 -0.244 0.000 0.872 75 R HN 0.329 nan 8.270 nan 0.000 0.471 76 H N -0.765 118.192 119.070 -0.189 0.000 2.521 76 H HA -0.088 4.468 4.556 -0.000 0.000 0.286 76 H C 0.475 175.579 175.328 -0.374 0.000 1.034 76 H CA 0.869 56.760 56.048 -0.262 0.000 1.278 76 H CB 0.112 29.666 29.762 -0.346 0.000 1.386 76 H HN 0.320 nan 8.280 nan 0.000 0.567 77 Y N -1.452 118.939 120.300 0.151 0.000 2.467 77 Y HA 0.006 4.556 4.550 -0.000 0.000 0.250 77 Y C 0.952 177.113 175.900 0.435 0.000 1.155 77 Y CA -0.336 57.946 58.100 0.303 0.000 1.249 77 Y CB 0.398 39.151 38.460 0.489 0.000 1.146 77 Y HN 0.197 nan 8.280 nan 0.000 0.524 78 Y N -0.079 120.407 120.300 0.311 0.000 2.347 78 Y HA 0.018 4.568 4.550 -0.001 0.000 0.294 78 Y C 1.281 177.273 175.900 0.154 0.000 1.117 78 Y CA -0.258 57.985 58.100 0.239 0.000 1.184 78 Y CB -1.102 37.495 38.460 0.228 0.000 1.047 78 Y HN -0.166 nan 8.280 nan 0.000 0.546 79 T N 0.165 114.877 114.554 0.264 0.000 2.831 79 T HA 0.346 4.696 4.350 -0.000 0.000 0.291 79 T C 1.475 176.252 174.700 0.128 0.000 0.981 79 T CA 0.737 62.932 62.100 0.159 0.000 1.174 79 T CB 0.318 69.243 68.868 0.094 0.000 0.929 79 T HN 0.630 nan 8.240 nan 0.000 0.532 80 G N 3.016 111.879 108.800 0.106 0.000 2.179 80 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.260 80 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.260 80 G C 0.307 175.259 174.900 0.087 0.000 0.977 80 G CA 0.019 45.168 45.100 0.083 0.000 0.641 80 G HN 0.923 nan 8.290 nan 0.000 0.533 81 T N 1.829 116.451 114.554 0.112 0.000 2.817 81 T HA 0.376 4.726 4.350 -0.000 0.000 0.295 81 T C 1.621 176.361 174.700 0.066 0.000 0.958 81 T CA 0.855 63.011 62.100 0.093 0.000 1.157 81 T CB 1.139 70.085 68.868 0.128 0.000 0.898 81 T HN 0.639 nan 8.240 nan 0.000 0.536 82 Q N 2.620 122.455 119.800 0.058 0.000 2.392 82 Q HA 0.245 4.584 4.340 -0.000 0.000 0.219 82 Q C 0.806 176.851 176.000 0.076 0.000 0.895 82 Q CA -0.163 55.691 55.803 0.085 0.000 0.929 82 Q CB 0.692 29.527 28.738 0.162 0.000 1.077 82 Q HN 0.598 nan 8.270 nan 0.000 0.532 83 G N 1.694 110.513 108.800 0.031 0.000 2.719 83 G HA2 0.499 4.458 3.960 -0.000 0.000 0.298 83 G HA3 0.499 4.458 3.960 -0.000 0.000 0.298 83 G C -2.127 172.785 174.900 0.022 0.000 1.433 83 G CA -0.588 44.534 45.100 0.038 0.000 1.034 83 G HN 0.083 nan 8.290 nan 0.000 0.517 84 L N 2.807 124.057 121.223 0.046 0.000 2.296 84 L HA 0.701 5.041 4.340 -0.000 0.000 0.286 84 L C -0.554 176.357 176.870 0.068 0.000 1.023 84 L CA -0.806 54.053 54.840 0.031 0.000 0.812 84 L CB 1.139 43.202 42.059 0.006 0.000 1.223 84 L HN 0.430 nan 8.230 nan 0.000 0.421 85 I N 5.502 126.107 120.570 0.059 0.000 2.339 85 I HA 0.291 4.461 4.170 -0.000 0.000 0.290 85 I C -1.094 175.070 176.117 0.080 0.000 0.994 85 I CA -0.339 60.999 61.300 0.062 0.000 1.191 85 I CB 1.157 39.219 38.000 0.102 0.000 1.343 85 I HN 0.512 nan 8.210 nan 0.000 0.458 86 F N 7.328 127.241 119.950 -0.061 0.000 2.449 86 F HA 0.542 5.069 4.527 -0.000 0.000 0.342 86 F C -0.527 175.267 175.800 -0.009 0.000 1.127 86 F CA -0.619 57.340 58.000 -0.070 0.000 0.975 86 F CB 1.251 40.190 39.000 -0.102 0.000 1.146 86 F HN 0.029 nan 8.300 nan 0.000 0.444 87 V N 6.732 126.448 119.914 -0.329 0.000 2.394 87 V HA 0.529 4.648 4.120 -0.000 0.000 0.282 87 V C -0.519 175.435 176.094 -0.233 0.000 1.031 87 V CA -0.723 61.496 62.300 -0.135 0.000 0.881 87 V CB 1.339 33.092 31.823 -0.117 0.000 0.982 87 V HN 0.530 nan 8.190 nan 0.000 0.451 88 V N 3.255 123.143 119.914 -0.044 0.000 2.604 88 V HA 0.387 4.507 4.120 -0.000 0.000 0.305 88 V C -0.435 175.650 176.094 -0.015 0.000 1.043 88 V CA -0.689 61.605 62.300 -0.010 0.000 0.888 88 V CB 2.159 34.035 31.823 0.088 0.000 0.995 88 V HN 0.904 nan 8.190 nan 0.000 0.429 89 D N 2.712 123.098 120.400 -0.023 0.000 2.336 89 D HA 0.137 4.777 4.640 -0.000 0.000 0.249 89 D C 0.856 177.154 176.300 -0.003 0.000 1.213 89 D CA -0.141 53.847 54.000 -0.020 0.000 0.870 89 D CB 1.290 42.075 40.800 -0.024 0.000 1.076 89 D HN 0.598 nan 8.370 nan 0.000 0.483 90 C N 3.342 122.640 119.300 -0.003 0.000 2.472 90 C HA 0.121 4.580 4.460 -0.000 0.000 0.278 90 C C 2.268 177.258 174.990 0.001 0.000 1.447 90 C CA 0.560 59.579 59.018 0.002 0.000 1.773 90 C CB -1.179 26.561 27.740 0.000 0.000 1.793 90 C HN 0.754 nan 8.230 nan 0.000 0.544 91 A N -0.205 122.613 122.820 -0.003 0.000 2.169 91 A HA 0.007 4.327 4.320 -0.000 0.000 0.212 91 A C 0.856 178.440 177.584 0.000 0.000 1.153 91 A CA 0.837 52.872 52.037 -0.002 0.000 0.756 91 A CB -0.210 18.787 19.000 -0.006 0.000 0.813 91 A HN 0.485 nan 8.150 nan 0.000 0.471 92 D N -0.006 120.395 120.400 0.002 0.000 2.518 92 D HA 0.251 4.891 4.640 -0.000 0.000 0.230 92 D C 1.117 177.424 176.300 0.011 0.000 1.138 92 D CA -0.297 53.707 54.000 0.006 0.000 0.964 92 D CB 0.055 40.858 40.800 0.005 0.000 1.011 92 D HN 0.259 nan 8.370 nan 0.000 0.517 93 R N 0.959 121.465 120.500 0.010 0.000 2.152 93 R HA -0.071 4.269 4.340 -0.000 0.000 0.232 93 R C 0.814 177.122 176.300 0.013 0.000 1.117 93 R CA 0.846 56.953 56.100 0.011 0.000 0.981 93 R CB 0.287 30.592 30.300 0.008 0.000 0.870 93 R HN 0.345 nan 8.270 nan 0.000 0.451 94 D N 0.111 120.519 120.400 0.013 0.000 2.269 94 D HA -0.075 4.565 4.640 -0.000 0.000 0.208 94 D C 1.287 177.600 176.300 0.022 0.000 0.963 94 D CA 0.954 54.964 54.000 0.015 0.000 0.864 94 D CB 0.136 40.944 40.800 0.013 0.000 0.936 94 D HN 0.192 nan 8.370 nan 0.000 0.505 95 R N -0.080 120.435 120.500 0.026 0.000 2.432 95 R HA 0.149 4.488 4.340 -0.000 0.000 0.260 95 R C 1.584 177.913 176.300 0.048 0.000 0.935 95 R CA -0.259 55.863 56.100 0.038 0.000 1.080 95 R CB 0.420 30.742 30.300 0.038 0.000 1.155 95 R HN 0.036 nan 8.270 nan 0.000 0.531 96 I N 1.626 122.220 120.570 0.040 0.000 2.286 96 I HA -0.238 3.932 4.170 -0.000 0.000 0.248 96 I C 1.560 177.704 176.117 0.045 0.000 1.115 96 I CA 1.738 63.065 61.300 0.045 0.000 1.392 96 I CB -0.071 37.946 38.000 0.028 0.000 1.065 96 I HN 0.033 nan 8.210 nan 0.000 0.418 97 D N -0.206 120.214 120.400 0.033 0.000 2.178 97 D HA -0.226 4.414 4.640 -0.000 0.000 0.202 97 D C 2.188 178.515 176.300 0.046 0.000 0.974 97 D CA 1.082 55.099 54.000 0.028 0.000 0.841 97 D CB -0.047 40.762 40.800 0.015 0.000 0.953 97 D HN 0.494 nan 8.370 nan 0.000 0.478 98 E N -0.528 119.709 120.200 0.061 0.000 2.107 98 E HA -0.139 4.210 4.350 -0.000 0.000 0.191 98 E C 1.951 178.624 176.600 0.122 0.000 0.982 98 E CA 0.791 57.241 56.400 0.083 0.000 0.809 98 E CB -0.060 29.689 29.700 0.082 0.000 0.756 98 E HN 0.291 nan 8.360 nan 0.000 0.459 99 A N 1.646 124.549 122.820 0.139 0.000 1.902 99 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 99 A C 2.176 179.830 177.584 0.117 0.000 1.181 99 A CA 1.525 53.700 52.037 0.230 0.000 0.623 99 A CB -0.558 18.596 19.000 0.256 0.000 0.818 99 A HN 0.215 nan 8.150 nan 0.000 0.443 100 R N -0.384 120.152 120.500 0.061 0.000 2.080 100 R HA -0.213 4.127 4.340 -0.000 0.000 0.236 100 R C 2.372 178.731 176.300 0.098 0.000 1.137 100 R CA 2.066 58.192 56.100 0.043 0.000 0.943 100 R CB -0.407 29.916 30.300 0.038 0.000 0.846 100 R HN 0.683 nan 8.270 nan 0.000 0.431 101 Q N -0.292 119.556 119.800 0.081 0.000 2.096 101 Q HA -0.175 4.165 4.340 -0.000 0.000 0.204 101 Q C 2.060 178.127 176.000 0.111 0.000 0.982 101 Q CA 1.501 57.357 55.803 0.089 0.000 0.850 101 Q CB 0.006 28.786 28.738 0.069 0.000 0.901 101 Q HN 0.408 nan 8.270 nan 0.000 0.422 102 E N 0.665 120.944 120.200 0.132 0.000 2.051 102 E HA -0.190 4.159 4.350 -0.000 0.000 0.192 102 E C 2.084 178.714 176.600 0.049 0.000 0.991 102 E CA 0.736 57.254 56.400 0.196 0.000 0.799 102 E CB -0.290 29.599 29.700 0.316 0.000 0.748 102 E HN 0.220 nan 8.360 nan 0.000 0.449 103 L N 1.302 122.369 121.223 -0.259 0.000 2.012 103 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 103 L C 2.258 178.897 176.870 -0.386 0.000 1.073 103 L CA 1.911 56.378 54.840 -0.623 0.000 0.748 103 L CB -0.634 40.812 42.059 -1.022 0.000 0.891 103 L HN 0.175 nan 8.230 nan 0.000 0.431 104 H N -0.676 118.295 119.070 -0.165 0.000 2.428 104 H HA -0.027 4.529 4.556 -0.000 0.000 0.296 104 H C 2.403 177.716 175.328 -0.025 0.000 1.062 104 H CA 1.275 57.263 56.048 -0.100 0.000 1.350 104 H CB 0.145 29.854 29.762 -0.087 0.000 1.403 104 H HN 0.368 nan 8.280 nan 0.000 0.533 105 R N 0.263 120.834 120.500 0.118 0.000 2.091 105 R HA -0.109 4.230 4.340 -0.000 0.000 0.238 105 R C 2.435 178.836 176.300 0.169 0.000 1.136 105 R CA 1.323 57.514 56.100 0.151 0.000 0.959 105 R CB -0.103 30.320 30.300 0.206 0.000 0.856 105 R HN 0.241 nan 8.270 nan 0.000 0.437 106 I N 0.785 121.437 120.570 0.137 0.000 2.163 106 I HA -0.243 3.926 4.170 -0.000 0.000 0.240 106 I C 2.288 178.360 176.117 -0.075 0.000 1.081 106 I CA 1.224 62.578 61.300 0.090 0.000 1.353 106 I CB -0.317 37.698 38.000 0.025 0.000 1.054 106 I HN 0.207 nan 8.210 nan 0.000 0.407 107 I N -1.438 119.063 120.570 -0.115 0.000 3.001 107 I HA -0.082 4.088 4.170 -0.000 0.000 0.268 107 I C 1.498 177.589 176.117 -0.043 0.000 1.267 107 I CA 1.238 62.468 61.300 -0.117 0.000 1.472 107 I CB -0.553 37.351 38.000 -0.159 0.000 1.089 107 I HN 0.201 nan 8.210 nan 0.000 0.468 108 N N 1.231 119.936 118.700 0.008 0.000 2.422 108 N HA -0.027 4.712 4.740 -0.000 0.000 0.181 108 N C 0.426 175.974 175.510 0.064 0.000 1.080 108 N CA 0.392 53.468 53.050 0.044 0.000 0.893 108 N CB -0.281 38.245 38.487 0.066 0.000 0.973 108 N HN 0.499 nan 8.380 nan 0.000 0.456 109 D N 1.118 121.568 120.400 0.083 0.000 2.472 109 D HA -0.026 4.614 4.640 -0.000 0.000 0.237 109 D C 1.094 177.455 176.300 0.101 0.000 1.141 109 D CA 0.068 54.152 54.000 0.139 0.000 0.875 109 D CB 1.078 42.044 40.800 0.277 0.000 1.192 109 D HN 0.046 nan 8.370 nan 0.000 0.450 110 R N 2.280 122.850 120.500 0.117 0.000 2.140 110 R HA -0.243 4.097 4.340 -0.000 0.000 0.250 110 R C 1.555 177.912 176.300 0.096 0.000 1.150 110 R CA 1.691 57.847 56.100 0.095 0.000 0.966 110 R CB -0.063 30.295 30.300 0.097 0.000 0.869 110 R HN 0.472 nan 8.270 nan 0.000 0.445 111 E N -0.684 119.602 120.200 0.143 0.000 2.502 111 E HA 0.015 4.364 4.350 -0.000 0.000 0.194 111 E C 0.745 177.400 176.600 0.092 0.000 1.062 111 E CA 0.454 56.943 56.400 0.149 0.000 0.867 111 E CB 0.431 30.285 29.700 0.255 0.000 0.888 111 E HN 0.091 nan 8.360 nan 0.000 0.510 112 M N -0.666 118.945 119.600 0.018 0.000 2.405 112 M HA 0.228 4.708 4.480 -0.000 0.000 0.292 112 M C 0.966 177.252 176.300 -0.024 0.000 1.111 112 M CA 0.158 55.417 55.300 -0.068 0.000 0.979 112 M CB 0.154 32.614 32.600 -0.235 0.000 1.426 112 M HN 0.035 nan 8.290 nan 0.000 0.509 113 R N 1.329 121.837 120.500 0.013 0.000 2.152 113 R HA -0.163 4.177 4.340 -0.000 0.000 0.232 113 R C 0.729 177.044 176.300 0.025 0.000 1.117 113 R CA 1.752 57.865 56.100 0.021 0.000 0.981 113 R CB -0.075 30.244 30.300 0.032 0.000 0.870 113 R HN 0.455 nan 8.270 nan 0.000 0.451 114 D N -1.237 119.179 120.400 0.026 0.000 2.431 114 D HA 0.119 4.758 4.640 -0.000 0.000 0.213 114 D C -0.264 176.058 176.300 0.037 0.000 1.130 114 D CA -0.300 53.718 54.000 0.031 0.000 0.834 114 D CB 0.347 41.163 40.800 0.027 0.000 0.985 114 D HN 0.043 nan 8.370 nan 0.000 0.504 115 A N 1.394 124.233 122.820 0.031 0.000 2.401 115 A HA 0.505 4.825 4.320 -0.000 0.000 0.259 115 A C 0.736 178.365 177.584 0.074 0.000 1.103 115 A CA -0.818 51.245 52.037 0.044 0.000 0.789 115 A CB -0.135 18.873 19.000 0.014 0.000 1.035 115 A HN 0.482 nan 8.150 nan 0.000 0.491 116 I N -0.168 120.467 120.570 0.108 0.000 2.823 116 I HA 0.524 4.694 4.170 -0.000 0.000 0.290 116 I C -0.533 175.727 176.117 0.238 0.000 1.091 116 I CA -0.258 61.159 61.300 0.195 0.000 1.365 116 I CB 0.565 38.673 38.000 0.181 0.000 1.427 116 I HN 0.452 nan 8.210 nan 0.000 0.583 117 I N 5.401 126.164 120.570 0.323 0.000 2.382 117 I HA 0.285 4.455 4.170 -0.000 0.000 0.286 117 I C -0.693 175.556 176.117 0.220 0.000 1.002 117 I CA -0.630 60.800 61.300 0.216 0.000 1.135 117 I CB 1.647 39.708 38.000 0.101 0.000 1.288 117 I HN 0.470 nan 8.210 nan 0.000 0.448 118 L N 8.341 129.665 121.223 0.169 0.000 2.265 118 L HA 0.505 4.844 4.340 -0.000 0.000 0.288 118 L C -0.524 176.286 176.870 -0.101 0.000 1.058 118 L CA -0.107 54.715 54.840 -0.030 0.000 0.809 118 L CB 0.562 42.613 42.059 -0.015 0.000 1.179 118 L HN 0.319 nan 8.230 nan 0.000 0.429 119 I N 5.787 126.275 120.570 -0.137 0.000 2.315 119 I HA 0.183 4.353 4.170 -0.000 0.000 0.291 119 I C -0.380 175.662 176.117 -0.125 0.000 1.006 119 I CA -0.249 61.013 61.300 -0.064 0.000 1.265 119 I CB 0.590 38.569 38.000 -0.035 0.000 1.387 119 I HN 0.419 nan 8.210 nan 0.000 0.475 120 F N 4.677 124.630 119.950 0.005 0.000 2.404 120 F HA 0.349 4.876 4.527 -0.000 0.000 0.359 120 F C 0.988 176.763 175.800 -0.041 0.000 1.134 120 F CA -0.636 57.347 58.000 -0.028 0.000 1.160 120 F CB 0.727 39.702 39.000 -0.042 0.000 1.186 120 F HN 0.547 nan 8.300 nan 0.000 0.526 121 A N 4.160 127.064 122.820 0.140 0.000 2.805 121 A HA 0.245 4.564 4.320 -0.000 0.000 0.301 121 A C 0.293 177.903 177.584 0.043 0.000 1.557 121 A CA -0.389 51.680 52.037 0.053 0.000 1.254 121 A CB -0.744 18.252 19.000 -0.006 0.000 1.114 121 A HN 0.658 nan 8.150 nan 0.000 0.553 122 N N 1.253 119.969 118.700 0.026 0.000 2.463 122 N HA 0.297 5.037 4.740 -0.000 0.000 0.270 122 N C -0.005 175.489 175.510 -0.028 0.000 1.205 122 N CA -0.099 52.938 53.050 -0.021 0.000 0.974 122 N CB 0.321 38.772 38.487 -0.061 0.000 1.197 122 N HN 0.494 nan 8.380 nan 0.000 0.504 123 K N 0.246 120.621 120.400 -0.042 0.000 3.167 123 K HA -0.179 4.141 4.320 -0.000 0.000 0.272 123 K C 0.078 176.666 176.600 -0.020 0.000 1.137 123 K CA 0.169 56.437 56.287 -0.033 0.000 0.800 123 K CB -1.151 31.330 32.500 -0.030 0.000 1.253 123 K HN 0.604 nan 8.250 nan 0.000 0.497 124 Q N 0.869 120.659 119.800 -0.017 0.000 2.368 124 Q HA -0.164 4.176 4.340 -0.000 0.000 0.210 124 Q C 1.635 177.631 176.000 -0.007 0.000 0.982 124 Q CA 1.999 57.798 55.803 -0.008 0.000 0.884 124 Q CB -0.082 28.654 28.738 -0.004 0.000 0.933 124 Q HN 0.685 nan 8.270 nan 0.000 0.460 125 D N -0.735 119.658 120.400 -0.011 0.000 2.317 125 D HA -0.077 4.563 4.640 -0.000 0.000 0.211 125 D C 0.678 176.974 176.300 -0.008 0.000 0.966 125 D CA 0.069 54.064 54.000 -0.009 0.000 0.876 125 D CB 0.013 40.805 40.800 -0.012 0.000 0.927 125 D HN 0.180 nan 8.370 nan 0.000 0.519 126 L N 1.015 122.232 121.223 -0.009 0.000 2.395 126 L HA 0.276 4.616 4.340 -0.000 0.000 0.269 126 L C -2.050 174.818 176.870 -0.004 0.000 1.133 126 L CA -1.969 52.867 54.840 -0.008 0.000 0.812 126 L CB 0.503 42.556 42.059 -0.010 0.000 1.125 126 L HN -0.294 nan 8.230 nan 0.000 0.452 127 P HA -0.046 nan 4.420 nan 0.000 0.260 127 P C -0.241 177.059 177.300 -0.000 0.000 1.185 127 P CA 0.434 63.533 63.100 -0.001 0.000 0.763 127 P CB 0.218 31.917 31.700 -0.001 0.000 0.776 128 D N 1.503 121.904 120.400 0.001 0.000 2.772 128 D HA -0.204 4.436 4.640 -0.000 0.000 0.233 128 D C -0.204 176.098 176.300 0.003 0.000 1.143 128 D CA 0.969 54.970 54.000 0.003 0.000 0.700 128 D CB -1.067 39.735 40.800 0.003 0.000 1.076 128 D HN 0.470 nan 8.370 nan 0.000 0.430 129 A N 0.463 123.284 122.820 0.002 0.000 2.462 129 A HA 0.419 4.739 4.320 -0.000 0.000 0.243 129 A C 1.020 178.606 177.584 0.004 0.000 1.076 129 A CA -0.016 52.022 52.037 0.001 0.000 0.773 129 A CB 0.288 19.287 19.000 -0.001 0.000 1.010 129 A HN 0.371 nan 8.150 nan 0.000 0.493 130 M N 2.780 122.383 119.600 0.004 0.000 2.248 130 M HA 0.081 4.561 4.480 -0.000 0.000 0.345 130 M C 0.460 176.762 176.300 0.004 0.000 1.243 130 M CA 0.359 55.662 55.300 0.006 0.000 1.090 130 M CB 0.267 32.870 32.600 0.005 0.000 1.683 130 M HN 0.522 nan 8.290 nan 0.000 0.450 131 K N 3.499 123.906 120.400 0.012 0.000 2.126 131 K HA 0.229 4.549 4.320 -0.000 0.000 0.257 131 K C -1.715 174.880 176.600 -0.008 0.000 1.007 131 K CA -1.660 54.636 56.287 0.014 0.000 0.928 131 K CB 0.206 32.732 32.500 0.044 0.000 1.013 131 K HN 0.260 nan 8.250 nan 0.000 0.473 132 P HA -0.165 nan 4.420 nan 0.000 0.216 132 P C 0.769 177.948 177.300 -0.201 0.000 1.154 132 P CA 1.657 64.663 63.100 -0.157 0.000 0.865 132 P CB 0.078 31.632 31.700 -0.244 0.000 0.789 133 H N -0.850 118.206 119.070 -0.023 0.000 2.428 133 H HA -0.077 4.478 4.556 -0.001 0.000 0.296 133 H C 2.082 177.406 175.328 -0.007 0.000 1.062 133 H CA 1.449 57.492 56.048 -0.008 0.000 1.350 133 H CB -0.287 29.473 29.762 -0.003 0.000 1.403 133 H HN 0.385 nan 8.280 nan 0.000 0.533 134 E N 0.515 120.761 120.200 0.077 0.000 2.158 134 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 134 E C 1.572 178.171 176.600 -0.002 0.000 0.982 134 E CA 0.710 57.132 56.400 0.036 0.000 0.823 134 E CB 0.025 29.742 29.700 0.029 0.000 0.766 134 E HN 0.323 nan 8.360 nan 0.000 0.468 135 I N 2.102 122.658 120.570 -0.023 0.000 2.208 135 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 135 I C 2.494 178.560 176.117 -0.084 0.000 1.097 135 I CA 1.479 62.751 61.300 -0.047 0.000 1.363 135 I CB -1.130 36.839 38.000 -0.052 0.000 1.051 135 I HN 0.246 nan 8.210 nan 0.000 0.413 136 Q N 0.021 119.764 119.800 -0.095 0.000 2.112 136 Q HA -0.265 4.075 4.340 -0.000 0.000 0.206 136 Q C 2.183 178.105 176.000 -0.130 0.000 0.987 136 Q CA 1.916 57.637 55.803 -0.137 0.000 0.858 136 Q CB -0.136 28.595 28.738 -0.012 0.000 0.905 136 Q HN 0.556 nan 8.270 nan 0.000 0.420 137 E N 0.670 120.838 120.200 -0.053 0.000 2.086 137 E HA -0.129 4.221 4.350 -0.000 0.000 0.190 137 E C 1.653 178.221 176.600 -0.053 0.000 0.975 137 E CA 0.594 56.970 56.400 -0.040 0.000 0.813 137 E CB 0.236 29.934 29.700 -0.003 0.000 0.768 137 E HN 0.122 nan 8.360 nan 0.000 0.457 138 K N 0.186 120.560 120.400 -0.043 0.000 2.148 138 K HA -0.010 4.310 4.320 -0.000 0.000 0.204 138 K C 1.812 178.387 176.600 -0.043 0.000 1.050 138 K CA 0.724 56.990 56.287 -0.034 0.000 0.942 138 K CB 0.111 32.601 32.500 -0.018 0.000 0.724 138 K HN 0.164 nan 8.250 nan 0.000 0.446 139 L N -0.368 120.813 121.223 -0.070 0.000 2.591 139 L HA 0.138 4.478 4.340 -0.000 0.000 0.228 139 L C 0.799 177.649 176.870 -0.032 0.000 1.133 139 L CA 0.181 54.979 54.840 -0.071 0.000 0.880 139 L CB 0.010 41.986 42.059 -0.138 0.000 1.033 139 L HN 0.409 nan 8.230 nan 0.000 0.450 140 G N 0.316 109.070 108.800 -0.076 0.000 2.198 140 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.260 140 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.260 140 G C 0.792 175.611 174.900 -0.134 0.000 1.025 140 G CA 0.423 45.472 45.100 -0.084 0.000 0.769 140 G HN 0.369 nan 8.290 nan 0.000 0.507 141 L N -0.654 120.364 121.223 -0.341 0.000 2.179 141 L HA -0.004 4.336 4.340 -0.000 0.000 0.208 141 L C 2.956 179.476 176.870 -0.583 0.000 1.096 141 L CA 1.618 56.003 54.840 -0.758 0.000 0.779 141 L CB -0.719 40.525 42.059 -1.358 0.000 0.922 141 L HN 0.275 nan 8.230 nan 0.000 0.443 142 T N 0.267 114.672 114.554 -0.248 0.000 2.822 142 T HA -0.203 4.147 4.350 -0.000 0.000 0.270 142 T C 1.814 176.552 174.700 0.062 0.000 1.064 142 T CA 1.485 63.607 62.100 0.036 0.000 1.131 142 T CB -0.241 68.648 68.868 0.036 0.000 0.858 142 T HN 0.465 nan 8.240 nan 0.000 0.483 143 R N 0.822 121.317 120.500 -0.009 0.000 2.317 143 R HA 0.199 4.539 4.340 -0.000 0.000 0.208 143 R C 0.380 176.703 176.300 0.038 0.000 0.914 143 R CA 0.130 56.239 56.100 0.015 0.000 1.060 143 R CB -0.279 30.006 30.300 -0.024 0.000 1.015 143 R HN 0.318 nan 8.270 nan 0.000 0.498 144 I N 2.875 123.464 120.570 0.031 0.000 2.294 144 I HA 0.161 4.331 4.170 -0.000 0.000 0.295 144 I C 0.615 176.859 176.117 0.211 0.000 1.098 144 I CA -0.308 61.038 61.300 0.076 0.000 1.277 144 I CB 1.074 39.052 38.000 -0.037 0.000 1.434 144 I HN 0.145 nan 8.210 nan 0.000 0.498 145 R N 2.729 123.320 120.500 0.152 0.000 2.334 145 R HA -0.014 4.326 4.340 -0.000 0.000 0.216 145 R C 1.295 177.670 176.300 0.125 0.000 0.905 145 R CA 0.145 56.334 56.100 0.149 0.000 1.064 145 R CB 0.038 30.397 30.300 0.099 0.000 1.046 145 R HN 0.644 nan 8.270 nan 0.000 0.508 146 D N 1.252 121.724 120.400 0.120 0.000 2.354 146 D HA -0.057 4.583 4.640 -0.000 0.000 0.209 146 D C 0.512 176.875 176.300 0.104 0.000 1.015 146 D CA 0.306 54.361 54.000 0.092 0.000 0.867 146 D CB 0.369 41.212 40.800 0.071 0.000 0.933 146 D HN 0.080 nan 8.370 nan 0.000 0.520 147 R N -0.049 120.546 120.500 0.158 0.000 2.752 147 R HA 0.267 4.607 4.340 -0.000 0.000 0.271 147 R C -1.615 174.825 176.300 0.233 0.000 1.026 147 R CA -0.738 55.461 56.100 0.164 0.000 0.901 147 R CB 0.227 30.612 30.300 0.141 0.000 1.243 147 R HN -0.098 nan 8.270 nan 0.000 0.463 148 N N 1.325 120.137 118.700 0.187 0.000 2.488 148 N HA 0.273 5.013 4.740 -0.000 0.000 0.274 148 N C -0.909 174.820 175.510 0.366 0.000 1.111 148 N CA -0.514 52.647 53.050 0.184 0.000 0.974 148 N CB 0.725 39.311 38.487 0.166 0.000 1.089 148 N HN 0.483 nan 8.380 nan 0.000 0.465 149 W N 3.655 125.087 121.300 0.220 0.000 3.083 149 W HA 0.487 5.147 4.660 -0.001 0.000 0.333 149 W C -2.296 174.110 176.519 -0.187 0.000 1.217 149 W CA -0.956 56.423 57.345 0.057 0.000 1.170 149 W CB 0.624 30.073 29.460 -0.018 0.000 1.437 149 W HN 0.416 nan 8.180 nan 0.000 0.557 150 Y N 0.832 120.870 120.300 -0.436 0.000 2.519 150 Y HA 0.502 5.052 4.550 -0.000 0.000 0.336 150 Y C -1.782 173.880 175.900 -0.397 0.000 1.089 150 Y CA -1.014 56.652 58.100 -0.724 0.000 1.025 150 Y CB 1.915 39.248 38.460 -1.878 0.000 1.318 150 Y HN 0.339 nan 8.280 nan 0.000 0.452 151 V N 5.668 125.208 119.914 -0.624 0.000 2.347 151 V HA 0.363 4.483 4.120 -0.000 0.000 0.280 151 V C -0.722 174.946 176.094 -0.709 0.000 1.021 151 V CA -0.588 61.420 62.300 -0.485 0.000 0.847 151 V CB 1.205 32.855 31.823 -0.287 0.000 0.990 151 V HN 0.667 nan 8.190 nan 0.000 0.444 152 Q N 8.629 128.212 119.800 -0.363 0.000 2.347 152 Q HA 0.433 4.773 4.340 -0.000 0.000 0.262 152 Q C -2.570 173.443 176.000 0.022 0.000 0.980 152 Q CA -2.124 53.597 55.803 -0.137 0.000 0.867 152 Q CB 1.946 30.723 28.738 0.064 0.000 1.242 152 Q HN 0.453 nan 8.270 nan 0.000 0.453 153 P HA 0.061 nan 4.420 nan 0.000 0.268 153 P C -1.079 176.269 177.300 0.079 0.000 1.204 153 P CA 0.155 63.269 63.100 0.024 0.000 0.768 153 P CB 0.971 32.669 31.700 -0.004 0.000 0.842 154 S N 1.727 117.459 115.700 0.052 0.000 2.579 154 S HA 0.557 5.027 4.470 -0.000 0.000 0.272 154 S C -1.180 173.390 174.600 -0.050 0.000 1.141 154 S CA -0.654 57.542 58.200 -0.007 0.000 0.843 154 S CB 0.829 63.971 63.200 -0.096 0.000 1.122 154 S HN 0.506 nan 8.310 nan 0.000 0.468 155 C N 2.207 121.462 119.300 -0.075 0.000 2.653 155 C HA 0.758 5.218 4.460 -0.000 0.000 0.291 155 C C 1.597 176.521 174.990 -0.109 0.000 1.064 155 C CA -0.122 58.851 59.018 -0.074 0.000 1.469 155 C CB -0.409 27.307 27.740 -0.041 0.000 1.861 155 C HN 1.105 nan 8.230 nan 0.000 0.434 156 A N 2.083 124.812 122.820 -0.151 0.000 1.969 156 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 156 A C 2.219 179.729 177.584 -0.122 0.000 1.169 156 A CA 2.448 54.370 52.037 -0.191 0.000 0.635 156 A CB -0.543 18.322 19.000 -0.225 0.000 0.810 156 A HN 0.818 nan 8.150 nan 0.000 0.445 157 T N -1.506 112.999 114.554 -0.082 0.000 2.833 157 T HA -0.132 4.218 4.350 -0.000 0.000 0.269 157 T C 1.719 176.396 174.700 -0.038 0.000 1.054 157 T CA 1.863 63.933 62.100 -0.050 0.000 1.135 157 T CB -0.593 68.253 68.868 -0.037 0.000 0.869 157 T HN 0.670 nan 8.240 nan 0.000 0.466 158 S N -0.180 115.497 115.700 -0.039 0.000 2.539 158 S HA 0.543 5.013 4.470 -0.000 0.000 0.221 158 S C 1.793 176.383 174.600 -0.018 0.000 0.987 158 S CA 0.167 58.354 58.200 -0.021 0.000 0.929 158 S CB 0.066 63.258 63.200 -0.013 0.000 0.832 158 S HN 1.111 nan 8.310 nan 0.000 0.492 159 G N 1.225 109.997 108.800 -0.048 0.000 2.176 159 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.253 159 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.253 159 G C -0.534 174.347 174.900 -0.032 0.000 0.979 159 G CA 0.006 45.075 45.100 -0.052 0.000 0.641 159 G HN 0.599 nan 8.290 nan 0.000 0.530 160 D N -0.167 120.218 120.400 -0.025 0.000 2.389 160 D HA 0.456 5.096 4.640 -0.000 0.000 0.247 160 D C 1.386 177.686 176.300 -0.001 0.000 1.128 160 D CA 1.602 55.607 54.000 0.008 0.000 0.884 160 D CB 0.730 41.535 40.800 0.009 0.000 1.194 160 D HN 1.112 nan 8.370 nan 0.000 0.441 161 G N 1.099 109.936 108.800 0.061 0.000 2.234 161 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.260 161 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.260 161 G C 1.014 176.018 174.900 0.173 0.000 0.987 161 G CA 0.402 45.576 45.100 0.123 0.000 0.625 161 G HN 0.464 nan 8.290 nan 0.000 0.532 162 L N -1.163 120.059 121.223 -0.002 0.000 2.005 162 L HA 0.006 4.345 4.340 -0.000 0.000 0.207 162 L C 2.581 179.455 176.870 0.006 0.000 1.072 162 L CA 1.781 56.561 54.840 -0.100 0.000 0.744 162 L CB -0.712 41.086 42.059 -0.435 0.000 0.895 162 L HN 0.255 nan 8.230 nan 0.000 0.433 163 Y N 0.672 121.021 120.300 0.082 0.000 2.274 163 Y HA -0.228 4.322 4.550 -0.001 0.000 0.290 163 Y C 2.585 178.530 175.900 0.076 0.000 1.145 163 Y CA 1.125 59.252 58.100 0.044 0.000 1.203 163 Y CB -0.490 37.968 38.460 -0.003 0.000 0.984 163 Y HN 0.187 nan 8.280 nan 0.000 0.533 164 E N -0.462 119.885 120.200 0.245 0.000 2.077 164 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 164 E C 2.567 179.305 176.600 0.230 0.000 0.989 164 E CA 1.242 57.768 56.400 0.209 0.000 0.800 164 E CB -0.808 29.015 29.700 0.205 0.000 0.746 164 E HN 0.455 nan 8.360 nan 0.000 0.452 165 G N 0.534 109.505 108.800 0.284 0.000 2.402 165 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.216 165 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.216 165 G C 1.488 176.498 174.900 0.184 0.000 1.162 165 G CA 0.569 45.796 45.100 0.212 0.000 0.777 165 G HN 0.167 nan 8.290 nan 0.000 0.539 166 L N 0.527 121.868 121.223 0.196 0.000 2.201 166 L HA -0.026 4.314 4.340 -0.000 0.000 0.212 166 L C 3.020 179.918 176.870 0.047 0.000 1.105 166 L CA 1.113 56.027 54.840 0.123 0.000 0.775 166 L CB -0.440 41.646 42.059 0.045 0.000 0.913 166 L HN 0.161 nan 8.230 nan 0.000 0.440 167 T N -1.442 113.152 114.554 0.066 0.000 2.857 167 T HA -0.202 4.148 4.350 -0.000 0.000 0.266 167 T C 1.365 176.070 174.700 0.009 0.000 1.048 167 T CA 1.022 63.133 62.100 0.019 0.000 1.139 167 T CB -0.257 68.634 68.868 0.039 0.000 0.874 167 T HN 0.495 nan 8.240 nan 0.000 0.455 168 W N 1.544 122.782 121.300 -0.103 0.000 2.355 168 W HA -0.080 4.580 4.660 -0.000 0.000 0.309 168 W C 1.888 178.347 176.519 -0.099 0.000 1.206 168 W CA 0.697 57.925 57.345 -0.194 0.000 1.284 168 W CB -0.591 28.633 29.460 -0.393 0.000 1.145 168 W HN 0.156 nan 8.180 nan 0.000 0.502 169 L N 0.999 122.262 121.223 0.066 0.000 2.017 169 L HA -0.170 4.169 4.340 -0.000 0.000 0.208 169 L C 2.816 179.618 176.870 -0.114 0.000 1.073 169 L CA 3.007 57.818 54.840 -0.049 0.000 0.745 169 L CB -1.360 40.783 42.059 0.142 0.000 0.894 169 L HN 0.205 nan 8.230 nan 0.000 0.432 170 T N -4.578 109.956 114.554 -0.034 0.000 2.821 170 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 170 T C 1.853 176.603 174.700 0.084 0.000 1.046 170 T CA 1.423 63.551 62.100 0.048 0.000 1.139 170 T CB -0.719 68.174 68.868 0.041 0.000 0.871 170 T HN 0.322 nan 8.240 nan 0.000 0.454 171 S N 1.700 117.339 115.700 -0.102 0.000 2.481 171 S HA 0.092 4.562 4.470 -0.000 0.000 0.231 171 S C 1.699 176.139 174.600 -0.266 0.000 0.996 171 S CA 0.395 58.499 58.200 -0.160 0.000 0.942 171 S CB -0.232 62.836 63.200 -0.221 0.000 0.768 171 S HN 0.583 nan 8.310 nan 0.000 0.520 172 N N 0.286 118.744 118.700 -0.404 0.000 2.181 172 N HA 0.121 4.861 4.740 -0.000 0.000 0.207 172 N C -0.105 175.231 175.510 -0.290 0.000 1.182 172 N CA -0.049 52.706 53.050 -0.492 0.000 0.893 172 N CB 0.563 38.430 38.487 -1.033 0.000 1.032 172 N HN 0.526 nan 8.380 nan 0.000 0.513 173 Y N 1.616 121.746 120.300 -0.283 0.000 2.326 173 Y HA 0.405 4.955 4.550 -0.000 0.000 0.333 173 Y C 0.065 175.896 175.900 -0.114 0.000 1.240 173 Y CA -0.400 57.599 58.100 -0.168 0.000 1.365 173 Y CB 0.651 39.041 38.460 -0.117 0.000 1.289 173 Y HN -0.313 nan 8.280 nan 0.000 0.548 174 K N 0.000 120.147 120.400 -0.422 0.000 2.780 174 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 174 K CA 0.000 56.022 56.287 -0.441 0.000 0.838 174 K CB 0.000 32.365 32.500 -0.225 0.000 1.064 174 K HN 0.000 nan 8.250 nan 0.000 0.543