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 3gpw_1_P DATA FIRST_RESID 4 DATA SEQUENCE GSRRYDSRTT YFSPEGAVYQ VEYALESISH AGTAIGIMAS DGIVLAAERK DATA SEQUENCE VTSTLLEQDS TEKLYKLNDK IAVAVAGLTA DAEILINTAR IHAQNYLKTY DATA SEQUENCE NEDIPVEILV RRLSDIKQGY TQHGGLRPFG VSFIYAGYDD RGYQLYTSNP DATA SEQUENCE SGNYTGWKAI SVGANTSAAQ TLLQMDYKDD MKVDDAIELA LKTLSKTXTD DATA SEQUENCE SLTYDRLEFA TIRANEYQKI FKPQEIKDIL VKTGIT 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 4 G C 0.000 174.972 174.900 0.120 0.000 0.946 4 G CA 0.000 45.137 45.100 0.061 0.000 0.502 5 S N -0.631 115.142 115.700 0.122 0.000 2.439 5 S HA 0.031 4.501 4.470 -0.000 0.000 0.224 5 S C 2.157 176.850 174.600 0.155 0.000 1.029 5 S CA 0.771 59.097 58.200 0.209 0.000 0.946 5 S CB -0.143 63.135 63.200 0.131 0.000 0.797 5 S HN 0.564 nan 8.310 nan 0.000 0.504 6 R N 1.954 122.486 120.500 0.052 0.000 2.165 6 R HA -0.240 4.100 4.340 -0.000 0.000 0.254 6 R C 2.369 178.634 176.300 -0.059 0.000 1.153 6 R CA 1.703 57.805 56.100 0.004 0.000 0.971 6 R CB -0.353 29.939 30.300 -0.014 0.000 0.878 6 R HN 0.325 nan 8.270 nan 0.000 0.449 7 R N -0.372 120.027 120.500 -0.169 0.000 2.133 7 R HA -0.200 4.140 4.340 -0.000 0.000 0.247 7 R C 1.055 177.070 176.300 -0.475 0.000 1.151 7 R CA 2.100 57.957 56.100 -0.406 0.000 0.971 7 R CB -0.230 29.651 30.300 -0.698 0.000 0.866 7 R HN 0.396 nan 8.270 nan 0.000 0.447 8 Y N -0.473 119.823 120.300 -0.008 0.000 2.468 8 Y HA 0.197 4.747 4.550 -0.000 0.000 0.268 8 Y C -0.118 175.776 175.900 -0.010 0.000 1.177 8 Y CA -0.730 57.364 58.100 -0.009 0.000 1.265 8 Y CB 0.110 38.565 38.460 -0.008 0.000 1.103 8 Y HN -0.037 nan 8.280 nan 0.000 0.522 9 D N -0.049 120.399 120.400 0.080 0.000 2.336 9 D HA 0.092 4.732 4.640 -0.000 0.000 0.249 9 D C 0.809 177.122 176.300 0.021 0.000 1.213 9 D CA 0.256 54.287 54.000 0.051 0.000 0.870 9 D CB 1.310 42.129 40.800 0.033 0.000 1.076 9 D HN 0.031 nan 8.370 nan 0.000 0.483 10 S N 3.283 118.998 115.700 0.024 0.000 2.447 10 S HA -0.082 4.388 4.470 -0.000 0.000 0.233 10 S C 0.365 174.961 174.600 -0.007 0.000 1.006 10 S CA 0.172 58.376 58.200 0.005 0.000 0.957 10 S CB -0.224 62.985 63.200 0.015 0.000 0.773 10 S HN 0.670 nan 8.310 nan 0.000 0.507 11 R N 0.803 121.304 120.500 0.001 0.000 3.076 11 R HA -0.115 4.225 4.340 -0.000 0.000 0.261 11 R C 0.743 177.044 176.300 0.002 0.000 0.930 11 R CA 0.679 56.779 56.100 -0.000 0.000 0.649 11 R CB -2.616 27.684 30.300 0.000 0.000 1.350 11 R HN 0.590 nan 8.270 nan 0.000 0.453 12 T N -3.461 111.093 114.554 0.000 0.000 3.098 12 T HA -0.086 4.264 4.350 -0.000 0.000 0.266 12 T C 1.026 175.714 174.700 -0.020 0.000 1.145 12 T CA 1.115 63.216 62.100 0.001 0.000 1.092 12 T CB -0.061 68.809 68.868 0.003 0.000 0.908 12 T HN 0.599 nan 8.240 nan 0.000 0.526 13 T N -2.276 112.254 114.554 -0.040 0.000 2.930 13 T HA 0.641 4.991 4.350 -0.000 0.000 0.290 13 T C -0.504 174.109 174.700 -0.145 0.000 1.052 13 T CA -0.739 61.301 62.100 -0.100 0.000 1.017 13 T CB 2.203 71.005 68.868 -0.111 0.000 1.137 13 T HN 0.222 nan 8.240 nan 0.000 0.511 14 Y N -1.043 119.141 120.300 -0.193 0.000 2.917 14 Y HA 0.125 4.675 4.550 0.000 0.000 0.464 14 Y C -1.102 174.670 175.900 -0.213 0.000 1.230 14 Y CA -0.552 57.461 58.100 -0.146 0.000 2.391 14 Y CB -1.113 37.297 38.460 -0.084 0.000 1.369 14 Y HN 0.863 nan 8.280 nan 0.000 0.632 15 F N 0.032 119.994 119.950 0.021 0.000 2.654 15 F HA 0.567 5.094 4.527 -0.000 0.000 0.308 15 F C -0.064 175.679 175.800 -0.096 0.000 1.108 15 F CA -0.649 57.308 58.000 -0.072 0.000 0.957 15 F CB 1.891 40.860 39.000 -0.052 0.000 1.309 15 F HN 0.317 nan 8.300 nan 0.000 0.446 16 S N 1.269 116.908 115.700 -0.101 0.000 2.669 16 S HA 0.480 4.950 4.470 -0.000 0.000 0.270 16 S C -2.255 172.335 174.600 -0.017 0.000 1.225 16 S CA -1.111 56.950 58.200 -0.231 0.000 0.991 16 S CB 1.600 64.430 63.200 -0.618 0.000 0.987 16 S HN 0.377 nan 8.310 nan 0.000 0.552 17 P HA -0.001 nan 4.420 nan 0.000 0.222 17 P C 0.459 177.734 177.300 -0.041 0.000 1.147 17 P CA 0.978 64.086 63.100 0.013 0.000 0.790 17 P CB -0.019 31.705 31.700 0.040 0.000 0.780 18 E N -1.794 118.370 120.200 -0.061 0.000 2.489 18 E HA 0.186 4.536 4.350 -0.000 0.000 0.193 18 E C 1.648 178.173 176.600 -0.125 0.000 1.057 18 E CA 0.693 57.046 56.400 -0.079 0.000 0.866 18 E CB -0.770 28.893 29.700 -0.061 0.000 0.916 18 E HN 0.131 nan 8.360 nan 0.000 0.500 19 G N 0.479 109.183 108.800 -0.160 0.000 2.267 19 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.257 19 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.257 19 G C 0.746 175.603 174.900 -0.072 0.000 0.998 19 G CA 0.161 45.089 45.100 -0.287 0.000 0.620 19 G HN 0.626 nan 8.290 nan 0.000 0.529 20 A N 0.000 122.825 122.820 0.008 0.000 2.552 20 A HA 0.541 4.861 4.320 -0.000 0.000 0.241 20 A C 1.701 179.294 177.584 0.014 0.000 1.103 20 A CA 0.790 52.834 52.037 0.013 0.000 0.789 20 A CB 0.024 19.035 19.000 0.017 0.000 1.050 20 A HN 1.275 nan 8.150 nan 0.000 0.515 21 V N 0.244 120.113 119.914 -0.075 0.000 4.156 21 V HA -0.203 3.917 4.120 -0.000 0.000 0.266 21 V C 1.759 177.928 176.094 0.126 0.000 0.846 21 V CA 1.653 63.918 62.300 -0.058 0.000 0.872 21 V CB -1.241 30.479 31.823 -0.173 0.000 1.145 21 V HN 0.925 nan 8.190 nan 0.000 0.401 22 Y N -0.133 120.014 120.300 -0.254 0.000 1.987 22 Y HA -0.390 4.160 4.550 -0.000 0.000 0.222 22 Y C 2.693 178.144 175.900 -0.748 0.000 1.222 22 Y CA 2.536 60.284 58.100 -0.587 0.000 1.007 22 Y CB -1.106 37.092 38.460 -0.436 0.000 0.811 22 Y HN 0.410 nan 8.280 nan 0.000 0.530 23 Q N -0.198 119.481 119.800 -0.201 0.000 2.133 23 Q HA -0.187 4.153 4.340 -0.000 0.000 0.208 23 Q C 2.520 178.480 176.000 -0.066 0.000 0.991 23 Q CA 1.823 57.568 55.803 -0.097 0.000 0.867 23 Q CB -1.101 27.630 28.738 -0.012 0.000 0.911 23 Q HN 0.490 nan 8.270 nan 0.000 0.417 24 V N 1.622 121.489 119.914 -0.078 0.000 2.295 24 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 24 V C 2.303 178.385 176.094 -0.020 0.000 1.049 24 V CA 1.866 64.147 62.300 -0.030 0.000 1.024 24 V CB -0.503 31.302 31.823 -0.029 0.000 0.648 24 V HN 0.324 nan 8.190 nan 0.000 0.447 25 E N -0.319 119.833 120.200 -0.079 0.000 2.085 25 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 25 E C 2.187 178.875 176.600 0.148 0.000 0.994 25 E CA 1.599 57.991 56.400 -0.013 0.000 0.801 25 E CB -0.456 29.196 29.700 -0.080 0.000 0.743 25 E HN 0.695 nan 8.360 nan 0.000 0.453 26 Y N 0.483 120.820 120.300 0.062 0.000 2.314 26 Y HA 0.044 4.593 4.550 -0.000 0.000 0.293 26 Y C 2.416 178.337 175.900 0.036 0.000 1.129 26 Y CA 0.209 58.342 58.100 0.056 0.000 1.201 26 Y CB -1.207 37.292 38.460 0.066 0.000 0.999 26 Y HN 0.007 nan 8.280 nan 0.000 0.541 27 A N 0.137 123.058 122.820 0.168 0.000 1.898 27 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 27 A C 2.354 179.972 177.584 0.057 0.000 1.181 27 A CA 1.177 53.268 52.037 0.091 0.000 0.620 27 A CB -1.066 17.966 19.000 0.054 0.000 0.819 27 A HN 0.422 nan 8.150 nan 0.000 0.442 28 L N -0.734 120.519 121.223 0.050 0.000 2.046 28 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 28 L C 2.667 179.535 176.870 -0.004 0.000 1.077 28 L CA 1.791 56.640 54.840 0.015 0.000 0.747 28 L CB -0.390 41.679 42.059 0.017 0.000 0.896 28 L HN 0.515 nan 8.230 nan 0.000 0.432 29 E N -0.283 119.942 120.200 0.042 0.000 2.118 29 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 29 E C 2.280 178.869 176.600 -0.019 0.000 0.992 29 E CA 1.685 58.092 56.400 0.011 0.000 0.804 29 E CB -0.178 29.584 29.700 0.103 0.000 0.741 29 E HN 0.252 nan 8.360 nan 0.000 0.458 30 S N -0.727 115.012 115.700 0.066 0.000 2.368 30 S HA -0.092 4.378 4.470 -0.000 0.000 0.225 30 S C 1.807 176.430 174.600 0.038 0.000 1.030 30 S CA 1.243 59.510 58.200 0.111 0.000 0.999 30 S CB -0.315 62.933 63.200 0.080 0.000 0.844 30 S HN 0.350 nan 8.310 nan 0.000 0.459 31 I N 2.609 123.163 120.570 -0.026 0.000 2.361 31 I HA -0.082 4.088 4.170 -0.000 0.000 0.251 31 I C 2.532 178.583 176.117 -0.111 0.000 1.133 31 I CA 1.510 62.773 61.300 -0.061 0.000 1.413 31 I CB -1.919 36.039 38.000 -0.070 0.000 1.073 31 I HN 0.507 nan 8.210 nan 0.000 0.424 32 S N -0.036 115.540 115.700 -0.207 0.000 2.547 32 S HA -0.130 4.340 4.470 -0.000 0.000 0.235 32 S C 1.449 175.834 174.600 -0.360 0.000 0.980 32 S CA 0.718 58.739 58.200 -0.298 0.000 0.941 32 S CB -0.616 62.362 63.200 -0.369 0.000 0.763 32 S HN 0.506 nan 8.310 nan 0.000 0.532 33 H N 0.660 119.717 119.070 -0.022 0.000 2.652 33 H HA 0.563 5.119 4.556 -0.000 0.000 0.274 33 H C 0.824 176.137 175.328 -0.025 0.000 1.021 33 H CA 0.179 56.214 56.048 -0.022 0.000 1.187 33 H CB -0.027 29.724 29.762 -0.018 0.000 1.505 33 H HN 0.541 nan 8.280 nan 0.000 0.530 34 A N 0.921 123.760 122.820 0.032 0.000 2.302 34 A HA 0.521 4.841 4.320 -0.000 0.000 0.285 34 A C 1.021 178.598 177.584 -0.011 0.000 1.105 34 A CA 0.035 52.077 52.037 0.008 0.000 0.816 34 A CB 0.221 19.207 19.000 -0.022 0.000 1.067 34 A HN 0.311 nan 8.150 nan 0.000 0.489 35 G N 0.975 109.769 108.800 -0.010 0.000 2.368 35 G HA2 0.363 4.323 3.960 -0.000 0.000 0.233 35 G HA3 0.363 4.323 3.960 -0.000 0.000 0.233 35 G C 0.285 175.164 174.900 -0.035 0.000 1.267 35 G CA 0.330 45.419 45.100 -0.018 0.000 0.873 35 G HN 0.775 nan 8.290 nan 0.000 0.539 36 T N 0.935 115.466 114.554 -0.038 0.000 2.919 36 T HA 0.505 4.855 4.350 -0.000 0.000 0.302 36 T C 0.528 175.189 174.700 -0.064 0.000 1.031 36 T CA 0.676 62.744 62.100 -0.055 0.000 1.127 36 T CB 1.316 70.154 68.868 -0.050 0.000 0.952 36 T HN 0.962 nan 8.240 nan 0.000 0.540 37 A N 3.492 126.262 122.820 -0.083 0.000 2.393 37 A HA 0.750 5.070 4.320 -0.000 0.000 0.306 37 A C -0.858 176.655 177.584 -0.119 0.000 1.050 37 A CA -0.758 51.220 52.037 -0.098 0.000 0.724 37 A CB 0.922 19.868 19.000 -0.091 0.000 1.248 37 A HN 0.669 nan 8.150 nan 0.000 0.424 38 I N 1.331 121.819 120.570 -0.137 0.000 2.603 38 I HA 0.652 4.822 4.170 -0.000 0.000 0.300 38 I C 0.522 176.543 176.117 -0.160 0.000 1.017 38 I CA -0.387 60.827 61.300 -0.144 0.000 1.098 38 I CB 1.701 39.628 38.000 -0.122 0.000 1.279 38 I HN 0.776 nan 8.210 nan 0.000 0.437 39 G N 6.186 114.902 108.800 -0.139 0.000 2.702 39 G HA2 0.738 4.698 3.960 -0.000 0.000 0.295 39 G HA3 0.738 4.698 3.960 -0.000 0.000 0.295 39 G C -1.108 173.737 174.900 -0.092 0.000 1.446 39 G CA -0.261 44.773 45.100 -0.111 0.000 0.983 39 G HN 0.418 nan 8.290 nan 0.000 0.520 40 I N 3.001 123.529 120.570 -0.070 0.000 2.447 40 I HA 0.357 4.527 4.170 -0.000 0.000 0.287 40 I C -0.148 175.980 176.117 0.017 0.000 1.023 40 I CA -0.696 60.590 61.300 -0.022 0.000 1.083 40 I CB 2.370 40.391 38.000 0.036 0.000 1.245 40 I HN 0.273 nan 8.210 nan 0.000 0.434 41 M N 6.298 125.924 119.600 0.044 0.000 2.113 41 M HA 0.649 5.129 4.480 -0.000 0.000 0.352 41 M C -0.568 175.817 176.300 0.141 0.000 1.170 41 M CA -0.132 55.206 55.300 0.062 0.000 1.053 41 M CB 1.310 33.947 32.600 0.061 0.000 1.601 41 M HN 0.768 nan 8.290 nan 0.000 0.459 42 A N 3.176 126.008 122.820 0.019 0.000 2.326 42 A HA 0.611 4.931 4.320 -0.000 0.000 0.303 42 A C 0.878 178.444 177.584 -0.030 0.000 1.164 42 A CA 0.017 52.058 52.037 0.008 0.000 0.929 42 A CB 0.496 19.471 19.000 -0.042 0.000 1.363 42 A HN 0.930 nan 8.150 nan 0.000 0.498 43 S N -0.365 115.331 115.700 -0.007 0.000 2.414 43 S HA -0.087 4.383 4.470 -0.000 0.000 0.227 43 S C 0.533 175.159 174.600 0.043 0.000 1.022 43 S CA 1.277 59.505 58.200 0.047 0.000 0.958 43 S CB -0.253 62.975 63.200 0.047 0.000 0.797 43 S HN 0.764 nan 8.310 nan 0.000 0.493 44 D N 0.441 120.806 120.400 -0.058 0.000 2.559 44 D HA 0.489 5.129 4.640 -0.000 0.000 0.234 44 D C 0.664 176.770 176.300 -0.323 0.000 1.226 44 D CA 0.098 54.067 54.000 -0.051 0.000 0.830 44 D CB 0.200 41.010 40.800 0.016 0.000 1.028 44 D HN 0.552 nan 8.370 nan 0.000 0.492 45 G N -0.263 108.033 108.800 -0.840 0.000 2.341 45 G HA2 0.331 4.291 3.960 -0.000 0.000 0.293 45 G HA3 0.331 4.291 3.960 -0.000 0.000 0.293 45 G C -1.963 172.580 174.900 -0.595 0.000 1.298 45 G CA -0.956 43.591 45.100 -0.920 0.000 0.868 45 G HN 0.080 nan 8.290 nan 0.000 0.540 46 I N -0.130 120.281 120.570 -0.266 0.000 2.686 46 I HA 0.577 4.747 4.170 -0.000 0.000 0.295 46 I C -0.594 175.487 176.117 -0.061 0.000 1.114 46 I CA -1.081 60.161 61.300 -0.096 0.000 1.038 46 I CB 2.045 40.059 38.000 0.024 0.000 1.238 46 I HN 0.332 nan 8.210 nan 0.000 0.420 47 V N 6.139 126.006 119.914 -0.078 0.000 2.540 47 V HA 0.507 4.627 4.120 -0.000 0.000 0.302 47 V C -0.262 175.679 176.094 -0.254 0.000 1.035 47 V CA -0.508 61.696 62.300 -0.160 0.000 0.873 47 V CB 2.386 34.138 31.823 -0.118 0.000 0.992 47 V HN 0.449 nan 8.190 nan 0.000 0.428 48 L N 4.318 125.304 121.223 -0.395 0.000 2.356 48 L HA 0.906 5.246 4.340 -0.000 0.000 0.277 48 L C -0.087 176.360 176.870 -0.706 0.000 0.996 48 L CA -0.450 54.156 54.840 -0.390 0.000 0.822 48 L CB 1.893 43.811 42.059 -0.235 0.000 1.256 48 L HN 0.769 nan 8.230 nan 0.000 0.413 49 A N 3.054 125.517 122.820 -0.595 0.000 2.449 49 A HA 0.976 5.296 4.320 -0.000 0.000 0.302 49 A C -1.135 176.296 177.584 -0.256 0.000 1.048 49 A CA -0.377 51.285 52.037 -0.624 0.000 0.708 49 A CB 2.020 20.634 19.000 -0.643 0.000 1.274 49 A HN 0.758 nan 8.150 nan 0.000 0.410 50 A N 0.968 123.701 122.820 -0.146 0.000 2.539 50 A HA 0.749 5.069 4.320 -0.000 0.000 0.296 50 A C -0.869 176.697 177.584 -0.029 0.000 1.073 50 A CA -0.425 51.564 52.037 -0.080 0.000 0.700 50 A CB 1.256 20.208 19.000 -0.080 0.000 1.296 50 A HN 0.842 nan 8.150 nan 0.000 0.405 51 E N 1.124 121.309 120.200 -0.026 0.000 2.134 51 E HA 0.361 4.711 4.350 -0.000 0.000 0.278 51 E C -0.467 176.123 176.600 -0.018 0.000 0.959 51 E CA -0.588 55.805 56.400 -0.012 0.000 0.783 51 E CB 0.664 30.357 29.700 -0.011 0.000 1.095 51 E HN 0.545 nan 8.360 nan 0.000 0.399 52 R N 3.574 124.063 120.500 -0.019 0.000 2.351 52 R HA 0.050 4.390 4.340 -0.000 0.000 0.318 52 R C 0.175 176.464 176.300 -0.019 0.000 1.055 52 R CA 0.129 56.215 56.100 -0.022 0.000 0.968 52 R CB 0.529 30.810 30.300 -0.033 0.000 0.974 52 R HN 0.312 nan 8.270 nan 0.000 0.439 53 K N 3.266 123.659 120.400 -0.013 0.000 2.322 53 K HA 0.107 4.427 4.320 -0.000 0.000 0.283 53 K C -0.557 176.036 176.600 -0.011 0.000 1.042 53 K CA -0.290 55.992 56.287 -0.008 0.000 0.958 53 K CB 0.670 33.169 32.500 -0.001 0.000 0.984 53 K HN 0.320 nan 8.250 nan 0.000 0.473 54 V N 1.911 121.818 119.914 -0.012 0.000 3.636 54 V HA -0.273 3.847 4.120 -0.000 0.000 0.518 54 V C -0.370 175.712 176.094 -0.021 0.000 0.682 54 V CA 1.264 63.555 62.300 -0.015 0.000 2.073 54 V CB -1.419 30.398 31.823 -0.011 0.000 2.488 54 V HN 1.140 nan 8.190 nan 0.000 0.513 55 T N 1.509 116.049 114.554 -0.024 0.000 2.821 55 T HA 0.836 5.186 4.350 -0.000 0.000 0.306 55 T C -0.653 174.030 174.700 -0.028 0.000 1.313 55 T CA -0.116 61.965 62.100 -0.032 0.000 1.012 55 T CB 2.164 71.002 68.868 -0.049 0.000 1.298 55 T HN 1.632 nan 8.240 nan 0.000 0.502 56 S N -1.142 114.540 115.700 -0.030 0.000 2.661 56 S HA 0.589 5.059 4.470 -0.000 0.000 0.285 56 S C 0.980 175.565 174.600 -0.026 0.000 1.138 56 S CA -0.245 57.941 58.200 -0.023 0.000 0.855 56 S CB 1.412 64.602 63.200 -0.016 0.000 1.136 56 S HN 0.796 nan 8.310 nan 0.000 0.484 57 T N 2.390 116.933 114.554 -0.018 0.000 2.904 57 T HA 0.005 4.355 4.350 -0.000 0.000 0.267 57 T C 1.371 176.064 174.700 -0.011 0.000 1.059 57 T CA 1.015 63.106 62.100 -0.015 0.000 1.137 57 T CB -0.220 68.644 68.868 -0.006 0.000 0.879 57 T HN 0.355 nan 8.240 nan 0.000 0.467 58 L N 0.352 121.570 121.223 -0.009 0.000 2.418 58 L HA 0.327 4.667 4.340 -0.000 0.000 0.218 58 L C 0.667 177.532 176.870 -0.007 0.000 1.125 58 L CA 0.112 54.949 54.840 -0.005 0.000 0.835 58 L CB -1.303 40.755 42.059 -0.003 0.000 0.953 58 L HN 0.267 nan 8.230 nan 0.000 0.454 59 L N 0.922 122.137 121.223 -0.014 0.000 2.499 59 L HA 0.027 4.367 4.340 -0.000 0.000 0.273 59 L C 0.520 177.381 176.870 -0.015 0.000 1.195 59 L CA 0.194 55.025 54.840 -0.016 0.000 0.882 59 L CB 0.138 42.182 42.059 -0.025 0.000 1.133 59 L HN 0.092 nan 8.230 nan 0.000 0.483 60 E N 3.457 123.653 120.200 -0.007 0.000 2.129 60 E HA 0.059 4.409 4.350 -0.000 0.000 0.283 60 E C 0.381 176.977 176.600 -0.007 0.000 1.080 60 E CA 0.487 56.886 56.400 -0.002 0.000 0.867 60 E CB 0.850 30.553 29.700 0.006 0.000 1.056 60 E HN 0.710 nan 8.360 nan 0.000 0.404 61 Q N 3.084 122.877 119.800 -0.012 0.000 2.302 61 Q HA -0.056 4.284 4.340 -0.000 0.000 0.202 61 Q C 0.013 176.018 176.000 0.007 0.000 0.936 61 Q CA 0.599 56.391 55.803 -0.018 0.000 0.886 61 Q CB 0.372 29.079 28.738 -0.053 0.000 0.986 61 Q HN 0.593 nan 8.270 nan 0.000 0.487 62 D N 1.057 121.470 120.400 0.023 0.000 2.387 62 D HA -0.021 4.619 4.640 -0.000 0.000 0.257 62 D C -0.054 176.260 176.300 0.024 0.000 1.198 62 D CA 0.401 54.421 54.000 0.034 0.000 0.945 62 D CB -0.248 40.574 40.800 0.038 0.000 0.907 62 D HN 0.074 nan 8.370 nan 0.000 0.518 63 S N -0.849 114.851 115.700 -0.000 0.000 3.588 63 S HA -0.211 4.259 4.470 -0.000 0.000 0.852 63 S C -0.328 174.249 174.600 -0.039 0.000 1.287 63 S CA 0.684 58.877 58.200 -0.012 0.000 0.783 63 S CB -0.068 63.123 63.200 -0.015 0.000 0.441 63 S HN 0.282 nan 8.310 nan 0.000 0.323 64 T N 3.086 117.602 114.554 -0.063 0.000 4.054 64 T HA 0.427 4.777 4.350 -0.000 0.000 0.353 64 T C 0.053 174.657 174.700 -0.160 0.000 0.979 64 T CA -0.059 61.939 62.100 -0.170 0.000 1.047 64 T CB 1.125 69.838 68.868 -0.258 0.000 1.121 64 T HN 0.759 nan 8.240 nan 0.000 0.469 65 E N 1.179 121.303 120.200 -0.127 0.000 2.676 65 E HA 0.327 4.677 4.350 -0.000 0.000 0.225 65 E C 0.799 177.428 176.600 0.049 0.000 0.944 65 E CA -0.485 55.925 56.400 0.016 0.000 1.156 65 E CB 0.551 30.268 29.700 0.028 0.000 1.117 65 E HN 0.375 nan 8.360 nan 0.000 0.523 66 K N -0.054 120.289 120.400 -0.096 0.000 2.585 66 K HA 0.232 4.552 4.320 -0.000 0.000 0.210 66 K C -0.485 176.086 176.600 -0.049 0.000 1.504 66 K CA -0.258 56.023 56.287 -0.009 0.000 1.029 66 K CB 1.098 33.581 32.500 -0.029 0.000 1.332 66 K HN -0.063 nan 8.250 nan 0.000 0.569 67 L N 1.888 122.958 121.223 -0.256 0.000 2.298 67 L HA 0.402 4.742 4.340 -0.000 0.000 0.284 67 L C -1.193 175.459 176.870 -0.364 0.000 1.013 67 L CA -0.496 54.227 54.840 -0.194 0.000 0.824 67 L CB 0.515 42.486 42.059 -0.147 0.000 1.221 67 L HN 0.004 nan 8.230 nan 0.000 0.418 68 Y N 1.892 122.196 120.300 0.007 0.000 2.462 68 Y HA 0.464 5.014 4.550 -0.000 0.000 0.346 68 Y C 0.204 176.103 175.900 -0.002 0.000 0.976 68 Y CA -0.860 57.245 58.100 0.009 0.000 1.044 68 Y CB 2.077 40.547 38.460 0.017 0.000 1.230 68 Y HN 0.368 nan 8.280 nan 0.000 0.455 69 K N 3.037 123.534 120.400 0.161 0.000 2.258 69 K HA 0.384 4.704 4.320 -0.000 0.000 0.284 69 K C -0.055 176.598 176.600 0.088 0.000 1.051 69 K CA -0.072 56.273 56.287 0.096 0.000 0.923 69 K CB 0.499 33.042 32.500 0.072 0.000 1.046 69 K HN 0.829 nan 8.250 nan 0.000 0.474 70 L N 2.529 123.786 121.223 0.057 0.000 2.362 70 L HA 0.200 4.540 4.340 -0.000 0.000 0.204 70 L C 0.966 177.850 176.870 0.025 0.000 1.060 70 L CA 0.249 55.105 54.840 0.025 0.000 0.827 70 L CB 0.066 42.126 42.059 0.002 0.000 1.027 70 L HN 0.715 nan 8.230 nan 0.000 0.474 71 N N -1.465 117.255 118.700 0.034 0.000 2.902 71 N HA 0.106 4.846 4.740 -0.000 0.000 0.268 71 N C -0.608 174.932 175.510 0.051 0.000 1.450 71 N CA -0.618 52.452 53.050 0.034 0.000 0.819 71 N CB 1.961 40.460 38.487 0.019 0.000 1.540 71 N HN -0.195 nan 8.380 nan 0.000 0.545 72 D N 0.258 120.692 120.400 0.056 0.000 2.349 72 D HA 0.073 4.713 4.640 -0.000 0.000 0.224 72 D C 0.104 176.452 176.300 0.080 0.000 1.029 72 D CA 1.057 55.099 54.000 0.070 0.000 0.879 72 D CB 0.349 41.194 40.800 0.074 0.000 0.906 72 D HN 0.359 nan 8.370 nan 0.000 0.528 73 K N -0.475 119.974 120.400 0.081 0.000 2.477 73 K HA 0.304 4.624 4.320 -0.000 0.000 0.208 73 K C 0.072 176.743 176.600 0.118 0.000 1.117 73 K CA 0.032 56.386 56.287 0.113 0.000 1.039 73 K CB 1.980 34.560 32.500 0.132 0.000 0.937 73 K HN -0.025 nan 8.250 nan 0.000 0.570 74 I N 0.767 121.389 120.570 0.088 0.000 2.656 74 I HA 0.442 4.612 4.170 -0.000 0.000 0.292 74 I C -1.209 174.958 176.117 0.083 0.000 1.144 74 I CA -0.938 60.418 61.300 0.094 0.000 1.038 74 I CB 2.268 40.306 38.000 0.063 0.000 1.244 74 I HN -0.096 nan 8.210 nan 0.000 0.420 75 A N 4.830 127.707 122.820 0.096 0.000 2.527 75 A HA 0.966 5.286 4.320 -0.000 0.000 0.293 75 A C -1.148 176.474 177.584 0.064 0.000 1.117 75 A CA -0.681 51.398 52.037 0.071 0.000 0.723 75 A CB 2.111 21.140 19.000 0.049 0.000 1.313 75 A HN 0.718 nan 8.150 nan 0.000 0.411 76 V N -2.500 117.434 119.914 0.034 0.000 2.962 76 V HA 0.966 5.086 4.120 -0.000 0.000 0.313 76 V C -0.099 176.028 176.094 0.055 0.000 1.099 76 V CA -0.431 61.852 62.300 -0.028 0.000 0.971 76 V CB 1.320 33.014 31.823 -0.216 0.000 1.028 76 V HN 2.043 nan 8.190 nan 0.000 0.430 77 A N 2.660 125.499 122.820 0.032 0.000 2.318 77 A HA 0.864 5.184 4.320 -0.000 0.000 0.324 77 A C -0.552 177.082 177.584 0.084 0.000 1.170 77 A CA -0.681 51.375 52.037 0.032 0.000 0.810 77 A CB 1.452 20.424 19.000 -0.047 0.000 1.198 77 A HN 1.253 nan 8.150 nan 0.000 0.484 78 V N 1.309 121.284 119.914 0.102 0.000 2.532 78 V HA 0.724 4.844 4.120 -0.000 0.000 0.295 78 V C 0.387 176.445 176.094 -0.060 0.000 1.041 78 V CA 0.009 62.322 62.300 0.021 0.000 0.926 78 V CB 1.568 33.462 31.823 0.118 0.000 0.992 78 V HN 1.240 nan 8.190 nan 0.000 0.457 79 A N 3.287 126.018 122.820 -0.149 0.000 2.457 79 A HA 0.924 5.244 4.320 -0.000 0.000 0.283 79 A C 0.119 177.618 177.584 -0.141 0.000 1.166 79 A CA 0.275 52.242 52.037 -0.117 0.000 0.740 79 A CB 1.039 19.971 19.000 -0.113 0.000 1.181 79 A HN 1.693 nan 8.150 nan 0.000 0.446 80 G N 0.724 109.469 108.800 -0.093 0.000 2.291 80 G HA2 0.315 4.275 3.960 -0.000 0.000 0.249 80 G HA3 0.315 4.275 3.960 -0.000 0.000 0.249 80 G C -1.379 173.491 174.900 -0.050 0.000 1.340 80 G CA -0.969 44.084 45.100 -0.079 0.000 1.017 80 G HN 0.783 nan 8.290 nan 0.000 0.470 81 L N 2.455 123.653 121.223 -0.042 0.000 2.456 81 L HA 0.248 4.588 4.340 -0.000 0.000 0.277 81 L C 2.198 179.059 176.870 -0.015 0.000 1.124 81 L CA 0.907 55.738 54.840 -0.016 0.000 0.880 81 L CB -0.340 41.716 42.059 -0.004 0.000 1.192 81 L HN 0.788 nan 8.230 nan 0.000 0.463 82 T N 2.680 117.239 114.554 0.008 0.000 2.635 82 T HA -0.242 4.108 4.350 -0.000 0.000 0.267 82 T C 1.913 176.620 174.700 0.012 0.000 1.040 82 T CA 1.836 63.954 62.100 0.029 0.000 1.156 82 T CB 0.097 69.006 68.868 0.068 0.000 0.863 82 T HN 0.741 nan 8.240 nan 0.000 0.430 83 A N 1.932 124.765 122.820 0.021 0.000 1.917 83 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 83 A C 2.095 179.702 177.584 0.040 0.000 1.182 83 A CA 2.091 54.143 52.037 0.025 0.000 0.633 83 A CB -0.792 18.224 19.000 0.026 0.000 0.819 83 A HN 0.406 nan 8.150 nan 0.000 0.448 84 D N -0.178 120.257 120.400 0.058 0.000 2.117 84 D HA 0.021 4.661 4.640 -0.000 0.000 0.198 84 D C 2.246 178.595 176.300 0.082 0.000 0.982 84 D CA 1.456 55.552 54.000 0.161 0.000 0.828 84 D CB -0.405 40.509 40.800 0.189 0.000 0.967 84 D HN 0.427 nan 8.370 nan 0.000 0.464 85 A N 1.040 123.849 122.820 -0.018 0.000 1.877 85 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 85 A C 2.029 179.583 177.584 -0.050 0.000 1.186 85 A CA 1.469 53.482 52.037 -0.039 0.000 0.620 85 A CB -0.564 18.380 19.000 -0.094 0.000 0.822 85 A HN 0.174 nan 8.150 nan 0.000 0.443 86 E N -0.415 119.709 120.200 -0.126 0.000 2.118 86 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 86 E C 1.917 178.467 176.600 -0.083 0.000 0.992 86 E CA 1.096 57.394 56.400 -0.170 0.000 0.804 86 E CB -0.269 29.364 29.700 -0.113 0.000 0.741 86 E HN 0.545 nan 8.360 nan 0.000 0.458 87 I N 1.038 121.596 120.570 -0.021 0.000 2.179 87 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 87 I C 2.456 178.528 176.117 -0.075 0.000 1.088 87 I CA 1.268 62.570 61.300 0.004 0.000 1.357 87 I CB -0.938 37.139 38.000 0.128 0.000 1.051 87 I HN 0.172 nan 8.210 nan 0.000 0.409 88 L N 0.015 121.147 121.223 -0.153 0.000 2.093 88 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 88 L C 2.585 179.372 176.870 -0.137 0.000 1.085 88 L CA 1.143 55.864 54.840 -0.198 0.000 0.755 88 L CB -0.367 41.594 42.059 -0.162 0.000 0.904 88 L HN 0.144 nan 8.230 nan 0.000 0.435 89 I N 0.143 120.640 120.570 -0.123 0.000 2.179 89 I HA -0.329 3.841 4.170 -0.000 0.000 0.242 89 I C 2.339 178.388 176.117 -0.113 0.000 1.088 89 I CA 1.619 62.812 61.300 -0.179 0.000 1.357 89 I CB -0.369 37.480 38.000 -0.251 0.000 1.051 89 I HN 0.354 nan 8.210 nan 0.000 0.409 90 N N 0.525 119.175 118.700 -0.083 0.000 2.104 90 N HA -0.231 4.509 4.740 -0.000 0.000 0.190 90 N C 1.914 177.411 175.510 -0.022 0.000 1.024 90 N CA 2.376 55.403 53.050 -0.038 0.000 0.853 90 N CB -0.215 38.260 38.487 -0.020 0.000 1.008 90 N HN 0.445 nan 8.380 nan 0.000 0.424 91 T N -2.603 111.932 114.554 -0.032 0.000 2.867 91 T HA 0.046 4.396 4.350 -0.000 0.000 0.268 91 T C 1.914 176.615 174.700 0.001 0.000 1.057 91 T CA 1.205 63.298 62.100 -0.011 0.000 1.136 91 T CB -0.683 68.171 68.868 -0.025 0.000 0.874 91 T HN 0.241 nan 8.240 nan 0.000 0.466 92 A N 1.990 124.788 122.820 -0.038 0.000 1.902 92 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 92 A C 2.603 180.190 177.584 0.006 0.000 1.181 92 A CA 1.461 53.483 52.037 -0.024 0.000 0.623 92 A CB -0.672 18.265 19.000 -0.106 0.000 0.818 92 A HN 0.588 nan 8.150 nan 0.000 0.443 93 R N -0.912 119.583 120.500 -0.009 0.000 2.081 93 R HA -0.075 4.265 4.340 -0.000 0.000 0.235 93 R C 1.931 178.249 176.300 0.029 0.000 1.131 93 R CA 1.576 57.679 56.100 0.006 0.000 0.960 93 R CB -0.497 29.807 30.300 0.006 0.000 0.856 93 R HN 0.519 nan 8.270 nan 0.000 0.436 94 I N -0.402 120.194 120.570 0.044 0.000 2.226 94 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 94 I C 2.464 178.646 176.117 0.109 0.000 1.100 94 I CA 1.487 62.824 61.300 0.063 0.000 1.374 94 I CB -0.343 37.691 38.000 0.057 0.000 1.057 94 I HN 0.178 nan 8.210 nan 0.000 0.413 95 H N 0.980 120.054 119.070 0.008 0.000 2.387 95 H HA -0.109 4.447 4.556 -0.000 0.000 0.299 95 H C 2.117 177.479 175.328 0.056 0.000 1.090 95 H CA 1.544 57.607 56.048 0.025 0.000 1.332 95 H CB -0.211 29.548 29.762 -0.006 0.000 1.386 95 H HN 0.294 nan 8.280 nan 0.000 0.516 96 A N 0.553 123.327 122.820 -0.076 0.000 1.877 96 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 96 A C 2.303 179.881 177.584 -0.009 0.000 1.186 96 A CA 1.714 53.677 52.037 -0.123 0.000 0.620 96 A CB -0.373 18.586 19.000 -0.068 0.000 0.822 96 A HN 0.476 nan 8.150 nan 0.000 0.443 97 Q N 0.090 119.905 119.800 0.024 0.000 2.119 97 Q HA -0.118 4.222 4.340 -0.000 0.000 0.201 97 Q C 1.755 177.786 176.000 0.052 0.000 0.972 97 Q CA 1.297 57.125 55.803 0.042 0.000 0.847 97 Q CB -0.588 28.171 28.738 0.036 0.000 0.903 97 Q HN 0.665 nan 8.270 nan 0.000 0.433 98 N N 0.150 118.890 118.700 0.067 0.000 2.120 98 N HA -0.167 4.573 4.740 -0.000 0.000 0.188 98 N C 1.670 177.209 175.510 0.049 0.000 1.024 98 N CA 0.961 54.050 53.050 0.065 0.000 0.852 98 N CB -0.510 38.054 38.487 0.128 0.000 1.003 98 N HN 0.323 nan 8.380 nan 0.000 0.424 99 Y N 1.221 121.501 120.300 -0.034 0.000 2.145 99 Y HA -0.169 4.381 4.550 -0.000 0.000 0.286 99 Y C 2.294 178.235 175.900 0.068 0.000 1.145 99 Y CA 1.072 59.191 58.100 0.032 0.000 1.148 99 Y CB -0.421 37.989 38.460 -0.082 0.000 0.981 99 Y HN -0.022 nan 8.280 nan 0.000 0.507 100 L N 1.265 122.613 121.223 0.207 0.000 1.989 100 L HA -0.236 4.104 4.340 -0.000 0.000 0.211 100 L C 2.394 179.276 176.870 0.020 0.000 1.071 100 L CA 2.308 57.230 54.840 0.136 0.000 0.749 100 L CB -1.050 41.070 42.059 0.102 0.000 0.890 100 L HN 0.254 nan 8.230 nan 0.000 0.431 101 K N -1.730 118.661 120.400 -0.015 0.000 2.147 101 K HA -0.154 4.166 4.320 -0.000 0.000 0.205 101 K C 1.775 178.291 176.600 -0.140 0.000 1.049 101 K CA 1.793 58.046 56.287 -0.056 0.000 0.936 101 K CB -0.083 32.391 32.500 -0.043 0.000 0.722 101 K HN 0.459 nan 8.250 nan 0.000 0.446 102 T N -0.503 113.899 114.554 -0.254 0.000 2.809 102 T HA -0.073 4.277 4.350 -0.000 0.000 0.260 102 T C 0.987 175.327 174.700 -0.600 0.000 1.039 102 T CA 1.193 62.992 62.100 -0.501 0.000 1.141 102 T CB -0.160 68.226 68.868 -0.803 0.000 0.869 102 T HN 0.264 nan 8.240 nan 0.000 0.437 103 Y N 0.472 120.603 120.300 -0.283 0.000 2.444 103 Y HA 0.393 4.943 4.550 -0.000 0.000 0.249 103 Y C 0.988 176.818 175.900 -0.116 0.000 1.134 103 Y CA -0.940 57.015 58.100 -0.241 0.000 1.261 103 Y CB -0.029 38.179 38.460 -0.420 0.000 1.143 103 Y HN 0.039 nan 8.280 nan 0.000 0.523 104 N N 2.062 120.784 118.700 0.036 0.000 2.738 104 N HA -0.214 4.526 4.740 -0.000 0.000 0.249 104 N C -0.961 174.602 175.510 0.087 0.000 1.047 104 N CA 1.155 54.234 53.050 0.048 0.000 0.707 104 N CB -1.062 37.440 38.487 0.025 0.000 0.937 104 N HN 0.578 nan 8.380 nan 0.000 0.545 105 E N -0.376 119.910 120.200 0.144 0.000 2.372 105 E HA 0.202 4.552 4.350 -0.000 0.000 0.279 105 E C -1.278 175.467 176.600 0.243 0.000 0.946 105 E CA -0.810 55.691 56.400 0.168 0.000 0.769 105 E CB 1.394 31.199 29.700 0.175 0.000 1.230 105 E HN 0.023 nan 8.360 nan 0.000 0.442 106 D N 1.805 122.291 120.400 0.144 0.000 2.414 106 D HA 0.095 4.735 4.640 -0.000 0.000 0.242 106 D C 0.111 176.414 176.300 0.004 0.000 1.129 106 D CA 0.124 54.179 54.000 0.093 0.000 0.885 106 D CB 0.946 41.776 40.800 0.048 0.000 1.198 106 D HN 0.373 nan 8.370 nan 0.000 0.437 107 I N 2.515 122.984 120.570 -0.169 0.000 2.598 107 I HA 0.031 4.201 4.170 -0.000 0.000 0.284 107 I C -2.122 173.713 176.117 -0.471 0.000 1.140 107 I CA -1.394 59.490 61.300 -0.693 0.000 1.420 107 I CB 0.692 38.264 38.000 -0.713 0.000 1.387 107 I HN 0.018 nan 8.210 nan 0.000 0.553 108 P HA -0.041 nan 4.420 nan 0.000 0.265 108 P C 0.887 178.035 177.300 -0.254 0.000 1.193 108 P CA -0.197 62.734 63.100 -0.282 0.000 0.765 108 P CB 0.736 32.288 31.700 -0.247 0.000 0.823 109 V N 3.203 123.032 119.914 -0.141 0.000 2.282 109 V HA -0.285 3.835 4.120 -0.000 0.000 0.249 109 V C 2.159 178.065 176.094 -0.314 0.000 1.057 109 V CA 2.171 64.390 62.300 -0.135 0.000 1.032 109 V CB -0.993 30.863 31.823 0.056 0.000 0.645 109 V HN 0.709 nan 8.190 nan 0.000 0.447 110 E N -0.103 119.928 120.200 -0.282 0.000 2.077 110 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 110 E C 2.216 178.535 176.600 -0.468 0.000 0.989 110 E CA 1.479 57.566 56.400 -0.522 0.000 0.800 110 E CB -0.162 29.396 29.700 -0.237 0.000 0.746 110 E HN 0.619 nan 8.360 nan 0.000 0.452 111 I N 1.216 121.602 120.570 -0.306 0.000 2.208 111 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 111 I C 2.606 178.579 176.117 -0.240 0.000 1.097 111 I CA 0.938 62.093 61.300 -0.241 0.000 1.363 111 I CB -0.180 37.673 38.000 -0.246 0.000 1.051 111 I HN 0.255 nan 8.210 nan 0.000 0.413 112 L N -0.127 120.905 121.223 -0.318 0.000 2.056 112 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 112 L C 2.483 179.118 176.870 -0.391 0.000 1.078 112 L CA 1.191 55.884 54.840 -0.245 0.000 0.749 112 L CB -0.064 41.833 42.059 -0.270 0.000 0.901 112 L HN -0.028 nan 8.230 nan 0.000 0.433 113 V N 0.268 119.762 119.914 -0.700 0.000 2.343 113 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 113 V C 2.745 178.303 176.094 -0.894 0.000 1.051 113 V CA 2.141 63.807 62.300 -1.057 0.000 1.036 113 V CB -0.797 30.134 31.823 -1.486 0.000 0.654 113 V HN 0.520 nan 8.190 nan 0.000 0.451 114 R N 0.125 120.101 120.500 -0.874 0.000 2.096 114 R HA -0.219 4.121 4.340 -0.000 0.000 0.235 114 R C 2.440 178.572 176.300 -0.281 0.000 1.127 114 R CA 1.795 57.512 56.100 -0.638 0.000 0.968 114 R CB -0.195 29.897 30.300 -0.346 0.000 0.861 114 R HN 0.349 nan 8.270 nan 0.000 0.440 115 R N 0.985 121.348 120.500 -0.229 0.000 2.066 115 R HA -0.032 4.308 4.340 -0.000 0.000 0.232 115 R C 2.219 178.432 176.300 -0.144 0.000 1.131 115 R CA 1.459 57.458 56.100 -0.169 0.000 0.955 115 R CB -0.963 29.214 30.300 -0.205 0.000 0.851 115 R HN 0.321 nan 8.270 nan 0.000 0.432 116 L N 0.047 121.178 121.223 -0.155 0.000 2.083 116 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 116 L C 2.021 178.875 176.870 -0.026 0.000 1.083 116 L CA 1.776 56.560 54.840 -0.092 0.000 0.752 116 L CB -0.250 41.762 42.059 -0.079 0.000 0.899 116 L HN 0.277 nan 8.230 nan 0.000 0.433 117 S N -0.616 115.056 115.700 -0.046 0.000 2.402 117 S HA -0.165 4.305 4.470 -0.000 0.000 0.229 117 S C 1.408 176.054 174.600 0.078 0.000 1.021 117 S CA 1.101 59.339 58.200 0.063 0.000 0.974 117 S CB -0.231 63.033 63.200 0.106 0.000 0.800 117 S HN 0.450 nan 8.310 nan 0.000 0.484 118 D N 1.607 122.027 120.400 0.032 0.000 2.144 118 D HA 0.017 4.657 4.640 -0.000 0.000 0.200 118 D C 1.804 178.151 176.300 0.078 0.000 0.978 118 D CA 0.646 54.678 54.000 0.054 0.000 0.833 118 D CB -0.247 40.565 40.800 0.019 0.000 0.961 118 D HN 0.329 nan 8.370 nan 0.000 0.470 119 I N 0.737 121.344 120.570 0.062 0.000 2.226 119 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 119 I C 2.183 178.438 176.117 0.231 0.000 1.100 119 I CA 1.057 62.432 61.300 0.126 0.000 1.374 119 I CB -0.230 37.799 38.000 0.048 0.000 1.057 119 I HN -0.000 nan 8.210 nan 0.000 0.413 120 K N 0.318 120.807 120.400 0.148 0.000 2.026 120 K HA -0.230 4.090 4.320 -0.000 0.000 0.208 120 K C 2.194 178.924 176.600 0.216 0.000 1.048 120 K CA 1.131 57.537 56.287 0.199 0.000 0.929 120 K CB -0.276 32.306 32.500 0.136 0.000 0.713 120 K HN 0.232 nan 8.250 nan 0.000 0.439 121 Q N 0.806 120.692 119.800 0.143 0.000 2.197 121 Q HA -0.163 4.177 4.340 -0.000 0.000 0.207 121 Q C 1.981 178.000 176.000 0.032 0.000 0.984 121 Q CA 2.028 57.884 55.803 0.089 0.000 0.869 121 Q CB -0.394 28.392 28.738 0.080 0.000 0.906 121 Q HN 0.430 nan 8.270 nan 0.000 0.426 122 G N -0.480 108.353 108.800 0.055 0.000 2.446 122 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 122 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 122 G C 0.966 175.644 174.900 -0.370 0.000 1.168 122 G CA 0.839 45.837 45.100 -0.170 0.000 0.771 122 G HN 0.424 nan 8.290 nan 0.000 0.551 123 Y N 1.063 121.289 120.300 -0.123 0.000 2.651 123 Y HA -0.003 4.547 4.550 -0.000 0.000 0.296 123 Y C 2.962 178.776 175.900 -0.143 0.000 1.150 123 Y CA 1.289 59.327 58.100 -0.105 0.000 1.348 123 Y CB -0.214 38.252 38.460 0.010 0.000 0.983 123 Y HN 0.135 nan 8.280 nan 0.000 0.555 124 T N -1.535 112.992 114.554 -0.046 0.000 3.051 124 T HA -0.059 4.291 4.350 -0.000 0.000 0.255 124 T C 1.696 176.290 174.700 -0.177 0.000 1.085 124 T CA 0.787 62.837 62.100 -0.085 0.000 1.109 124 T CB 0.174 69.018 68.868 -0.041 0.000 0.921 124 T HN 0.367 nan 8.240 nan 0.000 0.488 125 Q N -0.063 119.578 119.800 -0.264 0.000 2.280 125 Q HA 0.115 4.455 4.340 -0.000 0.000 0.244 125 Q C -0.363 175.553 176.000 -0.139 0.000 0.847 125 Q CA -0.058 55.622 55.803 -0.206 0.000 0.945 125 Q CB 0.617 29.290 28.738 -0.109 0.000 1.115 125 Q HN 0.737 nan 8.270 nan 0.000 0.513 126 H N -5.107 113.913 119.070 -0.083 0.000 3.014 126 H HA 0.592 5.148 4.556 -0.000 0.000 0.337 126 H C 0.313 175.561 175.328 -0.133 0.000 1.320 126 H CA -0.310 55.684 56.048 -0.091 0.000 1.128 126 H CB 0.869 30.585 29.762 -0.077 0.000 1.862 126 H HN 0.020 nan 8.280 nan 0.000 0.536 127 G N -0.734 108.116 108.800 0.083 0.000 2.254 127 G HA2 0.061 4.021 3.960 -0.000 0.000 0.225 127 G HA3 0.061 4.021 3.960 -0.000 0.000 0.225 127 G C 1.323 176.199 174.900 -0.041 0.000 1.003 127 G CA 0.801 45.895 45.100 -0.010 0.000 0.622 127 G HN 2.037 nan 8.290 nan 0.000 0.507 128 G N -0.282 108.496 108.800 -0.038 0.000 2.203 128 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.263 128 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.263 128 G C 0.297 175.187 174.900 -0.017 0.000 1.012 128 G CA 1.079 46.166 45.100 -0.022 0.000 0.749 128 G HN 1.441 nan 8.290 nan 0.000 0.512 129 L N -0.600 120.608 121.223 -0.024 0.000 2.322 129 L HA 0.639 4.979 4.340 -0.000 0.000 0.269 129 L C 1.262 178.158 176.870 0.044 0.000 1.012 129 L CA -1.517 53.334 54.840 0.017 0.000 0.815 129 L CB 1.296 43.387 42.059 0.053 0.000 1.295 129 L HN 0.393 nan 8.230 nan 0.000 0.438 130 R N 0.703 121.209 120.500 0.009 0.000 2.643 130 R HA 0.371 4.711 4.340 -0.000 0.000 0.270 130 R C -2.606 173.655 176.300 -0.066 0.000 1.061 130 R CA -1.168 54.920 56.100 -0.021 0.000 1.107 130 R CB -0.280 29.992 30.300 -0.047 0.000 0.999 130 R HN 0.227 nan 8.270 nan 0.000 0.460 131 P HA 0.116 nan 4.420 nan 0.000 0.279 131 P C -0.961 176.183 177.300 -0.262 0.000 1.282 131 P CA -0.460 62.588 63.100 -0.086 0.000 0.788 131 P CB 0.322 32.039 31.700 0.029 0.000 1.139 132 F N -0.594 119.252 119.950 -0.173 0.000 2.410 132 F HA 0.366 4.893 4.527 -0.000 0.000 0.348 132 F C 1.669 177.398 175.800 -0.119 0.000 1.106 132 F CA 0.091 57.987 58.000 -0.174 0.000 1.163 132 F CB 0.064 38.935 39.000 -0.215 0.000 1.129 132 F HN 0.241 nan 8.300 nan 0.000 0.516 133 G N 3.422 112.244 108.800 0.037 0.000 3.316 133 G HA2 0.441 4.401 3.960 -0.000 0.000 0.255 133 G HA3 0.441 4.401 3.960 -0.000 0.000 0.255 133 G C -0.771 174.102 174.900 -0.045 0.000 0.880 133 G CA -0.068 45.033 45.100 0.001 0.000 1.956 133 G HN 0.432 nan 8.290 nan 0.000 0.634 134 V N -0.168 119.695 119.914 -0.086 0.000 2.971 134 V HA 0.664 4.784 4.120 -0.000 0.000 0.309 134 V C -0.356 175.548 176.094 -0.317 0.000 1.130 134 V CA -0.792 61.348 62.300 -0.267 0.000 0.964 134 V CB 2.435 33.991 31.823 -0.446 0.000 1.029 134 V HN 0.305 nan 8.190 nan 0.000 0.427 135 S N 2.386 117.842 115.700 -0.406 0.000 2.557 135 S HA 0.805 5.275 4.470 -0.000 0.000 0.291 135 S C -1.223 173.126 174.600 -0.417 0.000 1.116 135 S CA -0.347 57.680 58.200 -0.288 0.000 0.992 135 S CB 1.185 64.301 63.200 -0.141 0.000 1.028 135 S HN 0.464 nan 8.310 nan 0.000 0.484 136 F N 2.156 122.020 119.950 -0.143 0.000 2.522 136 F HA 0.615 5.142 4.527 0.000 0.000 0.324 136 F C 0.106 175.709 175.800 -0.329 0.000 1.077 136 F CA -0.928 56.864 58.000 -0.346 0.000 0.944 136 F CB 1.256 39.805 39.000 -0.752 0.000 1.175 136 F HN 0.269 nan 8.300 nan 0.000 0.468 137 I N 3.117 123.629 120.570 -0.096 0.000 2.382 137 I HA 0.252 4.422 4.170 -0.000 0.000 0.286 137 I C -1.325 174.746 176.117 -0.077 0.000 1.002 137 I CA -0.800 60.484 61.300 -0.026 0.000 1.135 137 I CB 1.294 39.278 38.000 -0.027 0.000 1.288 137 I HN 0.472 nan 8.210 nan 0.000 0.448 138 Y N 4.749 125.155 120.300 0.177 0.000 2.328 138 Y HA 0.608 5.158 4.550 -0.000 0.000 0.337 138 Y C 0.449 176.440 175.900 0.151 0.000 1.008 138 Y CA -0.818 57.367 58.100 0.142 0.000 1.129 138 Y CB 1.594 40.143 38.460 0.148 0.000 1.185 138 Y HN 0.570 nan 8.280 nan 0.000 0.476 139 A N 2.758 125.721 122.820 0.239 0.000 2.285 139 A HA 0.860 5.180 4.320 -0.000 0.000 0.310 139 A C 0.050 177.759 177.584 0.207 0.000 1.266 139 A CA -0.066 52.084 52.037 0.189 0.000 0.832 139 A CB 0.310 19.371 19.000 0.103 0.000 1.163 139 A HN 0.903 nan 8.150 nan 0.000 0.499 140 G N 0.030 108.975 108.800 0.241 0.000 2.687 140 G HA2 0.580 4.540 3.960 -0.000 0.000 0.291 140 G HA3 0.580 4.540 3.960 -0.000 0.000 0.291 140 G C -1.989 173.073 174.900 0.270 0.000 1.420 140 G CA -0.492 44.745 45.100 0.230 0.000 0.796 140 G HN 1.022 nan 8.290 nan 0.000 0.485 141 Y N 0.791 121.133 120.300 0.069 0.000 2.504 141 Y HA 0.579 5.129 4.550 -0.000 0.000 0.344 141 Y C -1.441 174.434 175.900 -0.041 0.000 1.023 141 Y CA -0.860 57.221 58.100 -0.031 0.000 1.020 141 Y CB 2.281 40.651 38.460 -0.151 0.000 1.282 141 Y HN 0.919 nan 8.280 nan 0.000 0.454 142 D N 1.650 121.571 120.400 -0.799 0.000 2.596 142 D HA 0.190 4.830 4.640 -0.000 0.000 0.262 142 D C -0.680 175.168 176.300 -0.754 0.000 1.210 142 D CA -0.632 53.075 54.000 -0.488 0.000 0.873 142 D CB 1.047 41.712 40.800 -0.225 0.000 1.408 142 D HN 0.440 nan 8.370 nan 0.000 0.441 143 D N -0.584 119.620 120.400 -0.327 0.000 2.324 143 D HA -0.057 4.583 4.640 -0.000 0.000 0.235 143 D C 0.844 177.003 176.300 -0.236 0.000 1.095 143 D CA -0.026 53.839 54.000 -0.225 0.000 0.871 143 D CB 0.013 40.780 40.800 -0.056 0.000 0.906 143 D HN 0.469 nan 8.370 nan 0.000 0.522 144 R N -0.441 119.872 120.500 -0.312 0.000 2.397 144 R HA 0.336 4.676 4.340 -0.000 0.000 0.241 144 R C 0.501 176.494 176.300 -0.512 0.000 0.914 144 R CA 0.225 56.074 56.100 -0.417 0.000 1.071 144 R CB 0.524 30.512 30.300 -0.521 0.000 1.116 144 R HN 0.221 nan 8.270 nan 0.000 0.524 145 G N -0.635 107.961 108.800 -0.341 0.000 2.696 145 G HA2 0.106 4.066 3.960 -0.000 0.000 0.151 145 G HA3 0.106 4.066 3.960 -0.000 0.000 0.151 145 G C -1.540 173.125 174.900 -0.391 0.000 1.197 145 G CA -0.713 44.019 45.100 -0.614 0.000 1.053 145 G HN 0.040 nan 8.290 nan 0.000 0.546 146 Y N 1.890 122.272 120.300 0.137 0.000 2.526 146 Y HA 0.474 5.024 4.550 -0.000 0.000 0.330 146 Y C 0.959 176.895 175.900 0.060 0.000 1.156 146 Y CA 0.588 58.794 58.100 0.177 0.000 1.419 146 Y CB 0.589 39.167 38.460 0.196 0.000 1.250 146 Y HN 0.260 nan 8.280 nan 0.000 0.540 147 Q N 2.364 122.287 119.800 0.205 0.000 2.379 147 Q HA 0.647 4.987 4.340 -0.000 0.000 0.278 147 Q C -1.881 174.120 176.000 0.002 0.000 1.068 147 Q CA -1.203 54.606 55.803 0.010 0.000 0.816 147 Q CB 2.970 31.713 28.738 0.009 0.000 1.387 147 Q HN 0.503 nan 8.270 nan 0.000 0.413 148 L N 1.957 123.064 121.223 -0.193 0.000 2.406 148 L HA 0.571 4.911 4.340 -0.000 0.000 0.272 148 L C -1.939 174.842 176.870 -0.149 0.000 0.980 148 L CA -0.198 54.620 54.840 -0.036 0.000 0.831 148 L CB 1.249 43.328 42.059 0.034 0.000 1.253 148 L HN 0.592 nan 8.230 nan 0.000 0.406 149 Y N 1.668 122.156 120.300 0.312 0.000 2.662 149 Y HA 0.811 5.361 4.550 -0.000 0.000 0.335 149 Y C 0.099 176.318 175.900 0.531 0.000 1.066 149 Y CA -0.803 57.541 58.100 0.408 0.000 1.116 149 Y CB 2.551 41.172 38.460 0.269 0.000 1.308 149 Y HN 0.442 nan 8.280 nan 0.000 0.502 150 T N 1.212 116.227 114.554 0.769 0.000 2.993 150 T HA 0.572 4.922 4.350 -0.000 0.000 0.312 150 T C -1.637 173.406 174.700 0.572 0.000 1.115 150 T CA -0.790 61.643 62.100 0.554 0.000 1.027 150 T CB 0.685 69.772 68.868 0.364 0.000 1.116 150 T HN 0.711 nan 8.240 nan 0.000 0.464 151 S N 3.225 119.224 115.700 0.499 0.000 2.541 151 S HA 0.838 5.308 4.470 -0.000 0.000 0.280 151 S C -0.741 174.008 174.600 0.248 0.000 1.112 151 S CA -0.974 57.487 58.200 0.435 0.000 0.925 151 S CB 1.551 65.084 63.200 0.555 0.000 1.067 151 S HN 0.872 nan 8.310 nan 0.000 0.479 152 N N 0.475 119.285 118.700 0.183 0.000 2.577 152 N HA 0.662 5.402 4.740 -0.000 0.000 0.285 152 N C -2.681 172.882 175.510 0.087 0.000 1.309 152 N CA -2.220 50.883 53.050 0.087 0.000 0.798 152 N CB 0.159 38.687 38.487 0.068 0.000 1.463 152 N HN 0.220 nan 8.380 nan 0.000 0.518 153 P HA -0.267 nan 4.420 nan 0.000 0.218 153 P C 1.005 178.356 177.300 0.085 0.000 1.150 153 P CA 2.133 65.275 63.100 0.070 0.000 0.841 153 P CB 0.001 31.728 31.700 0.046 0.000 0.784 154 S N -2.155 113.590 115.700 0.074 0.000 2.402 154 S HA 0.048 4.518 4.470 -0.000 0.000 0.229 154 S C 1.741 176.396 174.600 0.092 0.000 1.021 154 S CA 1.119 59.360 58.200 0.069 0.000 0.974 154 S CB -1.248 61.988 63.200 0.060 0.000 0.800 154 S HN 0.316 nan 8.310 nan 0.000 0.484 155 G N 1.122 109.996 108.800 0.123 0.000 2.148 155 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.203 155 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.203 155 G C -0.224 174.786 174.900 0.184 0.000 0.993 155 G CA -0.026 45.164 45.100 0.149 0.000 0.661 155 G HN 0.693 nan 8.290 nan 0.000 0.518 156 N N -0.106 118.694 118.700 0.167 0.000 2.509 156 N HA 0.677 5.417 4.740 -0.000 0.000 0.287 156 N C -0.335 175.329 175.510 0.257 0.000 1.121 156 N CA -0.589 52.549 53.050 0.147 0.000 0.977 156 N CB 0.753 39.291 38.487 0.085 0.000 1.167 156 N HN 0.502 nan 8.380 nan 0.000 0.476 157 Y N -0.793 119.574 120.300 0.113 0.000 2.562 157 Y HA 0.618 5.168 4.550 -0.000 0.000 0.345 157 Y C -1.192 174.807 175.900 0.165 0.000 1.045 157 Y CA -0.887 57.314 58.100 0.169 0.000 1.028 157 Y CB 1.230 39.750 38.460 0.100 0.000 1.297 157 Y HN 0.421 nan 8.280 nan 0.000 0.463 158 T N -0.496 114.269 114.554 0.351 0.000 2.843 158 T HA 0.764 5.114 4.350 -0.000 0.000 0.302 158 T C -0.332 174.416 174.700 0.080 0.000 1.232 158 T CA -0.528 61.622 62.100 0.083 0.000 1.009 158 T CB 1.349 70.162 68.868 -0.091 0.000 1.254 158 T HN 1.304 nan 8.240 nan 0.000 0.504 159 G N -0.383 108.201 108.800 -0.360 0.000 2.389 159 G HA2 0.617 4.577 3.960 -0.000 0.000 0.317 159 G HA3 0.617 4.577 3.960 -0.000 0.000 0.317 159 G C -1.715 172.670 174.900 -0.858 0.000 1.137 159 G CA -0.922 43.859 45.100 -0.532 0.000 0.870 159 G HN 0.670 nan 8.290 nan 0.000 0.496 160 W N -0.037 121.140 121.300 -0.206 0.000 3.083 160 W HA 0.509 5.169 4.660 -0.000 0.000 0.333 160 W C 0.803 177.202 176.519 -0.199 0.000 1.217 160 W CA -0.905 56.338 57.345 -0.169 0.000 1.170 160 W CB 2.150 31.531 29.460 -0.132 0.000 1.437 160 W HN 0.467 nan 8.180 nan 0.000 0.557 161 K N 1.109 121.515 120.400 0.010 0.000 2.242 161 K HA 0.516 4.836 4.320 -0.000 0.000 0.200 161 K C 0.287 176.678 176.600 -0.349 0.000 1.050 161 K CA 0.646 56.818 56.287 -0.191 0.000 0.981 161 K CB 0.586 32.886 32.500 -0.334 0.000 0.795 161 K HN 0.321 nan 8.250 nan 0.000 0.477 162 A N 1.082 123.736 122.820 -0.276 0.000 2.566 162 A HA 0.697 5.017 4.320 -0.000 0.000 0.297 162 A C -1.626 175.841 177.584 -0.196 0.000 1.059 162 A CA -0.608 51.270 52.037 -0.265 0.000 0.691 162 A CB 1.182 19.922 19.000 -0.434 0.000 1.282 162 A HN 0.138 nan 8.150 nan 0.000 0.401 163 I N 0.630 121.055 120.570 -0.242 0.000 3.099 163 I HA 0.702 4.872 4.170 -0.000 0.000 0.308 163 I C -0.753 175.180 176.117 -0.306 0.000 1.405 163 I CA 0.265 61.315 61.300 -0.417 0.000 0.953 163 I CB 2.242 39.754 38.000 -0.813 0.000 1.324 163 I HN 1.231 nan 8.210 nan 0.000 0.495 164 S N 3.006 118.506 115.700 -0.333 0.000 2.588 164 S HA 0.933 5.403 4.470 -0.000 0.000 0.275 164 S C -1.164 173.303 174.600 -0.221 0.000 1.130 164 S CA -0.341 57.723 58.200 -0.225 0.000 0.855 164 S CB 1.612 64.708 63.200 -0.174 0.000 1.116 164 S HN 1.390 nan 8.310 nan 0.000 0.472 165 V N -1.955 117.863 119.914 -0.160 0.000 3.049 165 V HA 1.028 5.148 4.120 -0.000 0.000 0.309 165 V C 0.501 176.528 176.094 -0.113 0.000 1.148 165 V CA 0.167 62.385 62.300 -0.137 0.000 0.990 165 V CB 0.670 32.420 31.823 -0.122 0.000 1.039 165 V HN 2.457 nan 8.190 nan 0.000 0.430 166 G N 1.245 109.981 108.800 -0.106 0.000 2.418 166 G HA2 0.413 4.373 3.960 -0.000 0.000 0.206 166 G HA3 0.413 4.373 3.960 -0.000 0.000 0.206 166 G C 0.226 175.069 174.900 -0.095 0.000 1.202 166 G CA -0.138 44.906 45.100 -0.093 0.000 1.061 166 G HN 2.405 nan 8.290 nan 0.000 0.563 167 A N 0.019 122.794 122.820 -0.075 0.000 2.386 167 A HA 0.534 4.854 4.320 -0.000 0.000 0.248 167 A C 1.151 178.698 177.584 -0.062 0.000 1.082 167 A CA 0.989 52.986 52.037 -0.067 0.000 0.789 167 A CB -0.248 18.734 19.000 -0.030 0.000 1.025 167 A HN 1.931 nan 8.150 nan 0.000 0.490 168 N N 0.701 119.368 118.700 -0.056 0.000 2.707 168 N HA -0.193 4.547 4.740 -0.000 0.000 0.253 168 N C 0.956 176.430 175.510 -0.060 0.000 0.998 168 N CA 1.336 54.357 53.050 -0.048 0.000 0.751 168 N CB -1.804 36.664 38.487 -0.032 0.000 0.920 168 N HN 0.986 nan 8.380 nan 0.000 0.539 169 T N -4.744 109.764 114.554 -0.077 0.000 2.904 169 T HA -0.071 4.279 4.350 -0.000 0.000 0.267 169 T C 1.835 176.483 174.700 -0.086 0.000 1.059 169 T CA 1.283 63.326 62.100 -0.096 0.000 1.137 169 T CB 0.009 68.805 68.868 -0.119 0.000 0.879 169 T HN 0.275 nan 8.240 nan 0.000 0.467 170 S N 1.518 117.179 115.700 -0.066 0.000 2.356 170 S HA -0.014 4.456 4.470 -0.000 0.000 0.223 170 S C 2.460 177.035 174.600 -0.041 0.000 1.032 170 S CA 1.299 59.469 58.200 -0.050 0.000 1.005 170 S CB -0.911 62.267 63.200 -0.036 0.000 0.867 170 S HN 0.709 nan 8.310 nan 0.000 0.449 171 A N 1.248 124.046 122.820 -0.036 0.000 1.873 171 A HA 0.210 4.530 4.320 -0.000 0.000 0.215 171 A C 2.445 180.010 177.584 -0.032 0.000 1.186 171 A CA 1.851 53.872 52.037 -0.027 0.000 0.616 171 A CB -1.360 17.627 19.000 -0.022 0.000 0.823 171 A HN 0.717 nan 8.150 nan 0.000 0.442 172 A N -1.317 121.476 122.820 -0.045 0.000 1.902 172 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 172 A C 2.150 179.697 177.584 -0.061 0.000 1.181 172 A CA 2.079 54.084 52.037 -0.052 0.000 0.623 172 A CB -0.503 18.455 19.000 -0.070 0.000 0.818 172 A HN 0.468 nan 8.150 nan 0.000 0.443 173 Q N -0.538 119.214 119.800 -0.079 0.000 2.084 173 Q HA -0.089 4.251 4.340 -0.000 0.000 0.202 173 Q C 2.139 178.113 176.000 -0.042 0.000 0.978 173 Q CA 2.271 58.022 55.803 -0.087 0.000 0.844 173 Q CB -0.874 27.798 28.738 -0.109 0.000 0.898 173 Q HN 0.614 nan 8.270 nan 0.000 0.426 174 T N 0.529 115.066 114.554 -0.027 0.000 2.746 174 T HA -0.068 4.282 4.350 -0.000 0.000 0.267 174 T C 1.670 176.372 174.700 0.003 0.000 1.039 174 T CA 1.072 63.167 62.100 -0.007 0.000 1.142 174 T CB -0.177 68.688 68.868 -0.006 0.000 0.866 174 T HN 0.209 nan 8.240 nan 0.000 0.444 175 L N 0.282 121.504 121.223 -0.002 0.000 2.093 175 L HA -0.011 4.329 4.340 -0.000 0.000 0.208 175 L C 2.415 179.299 176.870 0.023 0.000 1.085 175 L CA 1.031 55.877 54.840 0.009 0.000 0.755 175 L CB -0.561 41.500 42.059 0.004 0.000 0.904 175 L HN 0.259 nan 8.230 nan 0.000 0.435 176 L N -0.641 120.590 121.223 0.013 0.000 2.056 176 L HA -0.210 4.130 4.340 -0.000 0.000 0.207 176 L C 2.606 179.521 176.870 0.075 0.000 1.078 176 L CA 1.169 56.030 54.840 0.035 0.000 0.749 176 L CB -0.441 41.604 42.059 -0.023 0.000 0.901 176 L HN 0.320 nan 8.230 nan 0.000 0.433 177 Q N -0.234 119.593 119.800 0.045 0.000 2.437 177 Q HA -0.209 4.131 4.340 -0.000 0.000 0.210 177 Q C 2.150 178.198 176.000 0.081 0.000 0.972 177 Q CA 1.058 56.902 55.803 0.069 0.000 0.903 177 Q CB 0.115 28.879 28.738 0.043 0.000 0.967 177 Q HN 0.486 nan 8.270 nan 0.000 0.486 178 M N -0.550 119.089 119.600 0.065 0.000 2.325 178 M HA -0.062 4.418 4.480 -0.000 0.000 0.265 178 M C 0.175 176.511 176.300 0.060 0.000 1.094 178 M CA 1.255 56.587 55.300 0.053 0.000 1.161 178 M CB 0.595 33.216 32.600 0.035 0.000 1.358 178 M HN 0.057 nan 8.290 nan 0.000 0.446 179 D N -0.862 119.582 120.400 0.074 0.000 2.395 179 D HA 0.056 4.696 4.640 -0.000 0.000 0.213 179 D C -0.528 175.820 176.300 0.080 0.000 1.110 179 D CA -0.010 54.026 54.000 0.061 0.000 0.835 179 D CB 0.021 40.849 40.800 0.046 0.000 0.965 179 D HN 0.279 nan 8.370 nan 0.000 0.505 180 Y N 3.063 123.370 120.300 0.012 0.000 2.346 180 Y HA 0.208 4.758 4.550 -0.000 0.000 0.330 180 Y C 0.103 176.013 175.900 0.016 0.000 1.178 180 Y CA -0.480 57.629 58.100 0.014 0.000 1.331 180 Y CB 0.601 39.073 38.460 0.020 0.000 1.253 180 Y HN -0.224 nan 8.280 nan 0.000 0.529 181 K N 3.492 123.391 120.400 -0.835 0.000 2.565 181 K HA 0.305 4.625 4.320 -0.000 0.000 0.249 181 K C -0.480 175.706 176.600 -0.691 0.000 0.958 181 K CA -0.840 55.130 56.287 -0.529 0.000 0.806 181 K CB 1.823 34.169 32.500 -0.256 0.000 1.194 181 K HN 0.435 nan 8.250 nan 0.000 0.434 182 D N 2.237 122.433 120.400 -0.339 0.000 2.218 182 D HA -0.252 4.388 4.640 -0.000 0.000 0.194 182 D C 0.685 176.912 176.300 -0.121 0.000 1.007 182 D CA 2.419 56.342 54.000 -0.129 0.000 0.879 182 D CB -0.090 40.712 40.800 0.003 0.000 0.918 182 D HN 0.879 nan 8.370 nan 0.000 0.449 183 D N -1.156 119.166 120.400 -0.129 0.000 2.325 183 D HA 0.028 4.668 4.640 -0.000 0.000 0.234 183 D C 0.802 177.042 176.300 -0.098 0.000 1.122 183 D CA -0.178 53.775 54.000 -0.079 0.000 0.850 183 D CB -0.317 40.453 40.800 -0.050 0.000 0.921 183 D HN 0.129 nan 8.370 nan 0.000 0.513 184 M N 0.242 119.738 119.600 -0.175 0.000 2.198 184 M HA 0.045 4.525 4.480 -0.000 0.000 0.292 184 M C 0.640 176.903 176.300 -0.062 0.000 1.150 184 M CA 0.438 55.654 55.300 -0.141 0.000 1.168 184 M CB 0.522 33.001 32.600 -0.202 0.000 1.388 184 M HN -0.066 nan 8.290 nan 0.000 0.447 185 K N 0.405 120.782 120.400 -0.037 0.000 2.385 185 K HA 0.295 4.615 4.320 -0.000 0.000 0.248 185 K C 0.310 176.908 176.600 -0.003 0.000 0.955 185 K CA -0.438 55.840 56.287 -0.016 0.000 0.816 185 K CB 1.868 34.364 32.500 -0.006 0.000 1.250 185 K HN 0.518 nan 8.250 nan 0.000 0.434 186 V N 2.594 122.504 119.914 -0.006 0.000 2.250 186 V HA -0.344 3.776 4.120 -0.000 0.000 0.253 186 V C 1.294 177.419 176.094 0.051 0.000 1.065 186 V CA 2.619 64.926 62.300 0.012 0.000 1.039 186 V CB -0.442 31.389 31.823 0.014 0.000 0.647 186 V HN 0.766 nan 8.190 nan 0.000 0.446 187 D N -0.425 120.005 120.400 0.050 0.000 2.149 187 D HA -0.151 4.489 4.640 -0.000 0.000 0.198 187 D C 1.880 178.209 176.300 0.048 0.000 0.990 187 D CA 1.366 55.400 54.000 0.058 0.000 0.839 187 D CB -0.315 40.511 40.800 0.043 0.000 0.948 187 D HN 0.490 nan 8.370 nan 0.000 0.460 188 D N 0.093 120.511 120.400 0.030 0.000 2.084 188 D HA -0.082 4.558 4.640 -0.000 0.000 0.196 188 D C 2.079 178.404 176.300 0.043 0.000 0.985 188 D CA 1.386 55.399 54.000 0.022 0.000 0.826 188 D CB -0.545 40.252 40.800 -0.006 0.000 0.978 188 D HN 0.170 nan 8.370 nan 0.000 0.456 189 A N 0.962 123.814 122.820 0.053 0.000 1.908 189 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 189 A C 2.383 180.028 177.584 0.103 0.000 1.181 189 A CA 0.962 53.048 52.037 0.082 0.000 0.627 189 A CB -0.780 18.267 19.000 0.078 0.000 0.818 189 A HN 0.206 nan 8.150 nan 0.000 0.445 190 I N -0.793 119.853 120.570 0.126 0.000 2.208 190 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 190 I C 2.597 178.818 176.117 0.173 0.000 1.097 190 I CA 2.001 63.434 61.300 0.221 0.000 1.363 190 I CB -0.475 37.644 38.000 0.199 0.000 1.051 190 I HN 0.542 nan 8.210 nan 0.000 0.413 191 E N 1.219 121.474 120.200 0.091 0.000 2.072 191 E HA -0.215 4.135 4.350 -0.000 0.000 0.191 191 E C 2.433 179.072 176.600 0.066 0.000 0.985 191 E CA 0.818 57.252 56.400 0.057 0.000 0.801 191 E CB 0.045 29.766 29.700 0.034 0.000 0.750 191 E HN 0.410 nan 8.360 nan 0.000 0.452 192 L N 0.379 121.644 121.223 0.071 0.000 2.012 192 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 192 L C 2.487 179.399 176.870 0.070 0.000 1.073 192 L CA 1.507 56.387 54.840 0.068 0.000 0.748 192 L CB -0.472 41.638 42.059 0.085 0.000 0.891 192 L HN 0.242 nan 8.230 nan 0.000 0.431 193 A N 0.093 122.966 122.820 0.089 0.000 1.873 193 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 193 A C 2.142 179.789 177.584 0.105 0.000 1.193 193 A CA 1.947 54.031 52.037 0.078 0.000 0.629 193 A CB -0.927 18.120 19.000 0.077 0.000 0.826 193 A HN 0.496 nan 8.150 nan 0.000 0.447 194 L N -0.929 120.385 121.223 0.152 0.000 2.083 194 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 194 L C 2.564 179.468 176.870 0.057 0.000 1.083 194 L CA 1.329 56.236 54.840 0.110 0.000 0.752 194 L CB -0.462 41.630 42.059 0.054 0.000 0.899 194 L HN 0.286 nan 8.230 nan 0.000 0.433 195 K N -0.353 120.075 120.400 0.047 0.000 2.057 195 K HA -0.080 4.240 4.320 -0.000 0.000 0.206 195 K C 2.104 178.719 176.600 0.025 0.000 1.050 195 K CA 1.588 57.894 56.287 0.030 0.000 0.935 195 K CB -0.740 31.777 32.500 0.028 0.000 0.715 195 K HN 0.298 nan 8.250 nan 0.000 0.439 196 T N 2.636 117.206 114.554 0.026 0.000 2.674 196 T HA -0.076 4.274 4.350 -0.000 0.000 0.265 196 T C 2.108 176.812 174.700 0.006 0.000 1.039 196 T CA 1.026 63.133 62.100 0.011 0.000 1.150 196 T CB -0.277 68.593 68.868 0.002 0.000 0.864 196 T HN 0.081 nan 8.240 nan 0.000 0.427 197 L N 0.876 122.107 121.223 0.014 0.000 2.042 197 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 197 L C 2.914 179.791 176.870 0.013 0.000 1.076 197 L CA 1.126 55.972 54.840 0.010 0.000 0.749 197 L CB -0.661 41.414 42.059 0.027 0.000 0.893 197 L HN 0.293 nan 8.230 nan 0.000 0.432 198 S N -0.218 115.494 115.700 0.020 0.000 2.402 198 S HA -0.208 4.262 4.470 -0.000 0.000 0.233 198 S C 1.835 176.441 174.600 0.010 0.000 1.030 198 S CA 1.527 59.737 58.200 0.016 0.000 1.003 198 S CB -0.031 63.180 63.200 0.018 0.000 0.813 198 S HN 0.377 nan 8.310 nan 0.000 0.477 199 K N 0.551 120.955 120.400 0.008 0.000 2.367 199 K HA 0.090 4.410 4.320 -0.000 0.000 0.194 199 K C 0.923 177.523 176.600 -0.000 0.000 1.027 199 K CA 0.562 56.852 56.287 0.004 0.000 1.075 199 K CB 0.544 33.046 32.500 0.005 0.000 0.845 199 K HN 0.548 nan 8.250 nan 0.000 0.529 203 D N 0.560 120.960 120.400 0.001 0.000 2.349 203 D HA 0.204 4.844 4.640 -0.000 0.000 0.214 203 D C 1.150 177.451 176.300 0.002 0.000 1.063 203 D CA 0.335 54.337 54.000 0.003 0.000 0.847 203 D CB 0.673 41.477 40.800 0.007 0.000 0.933 203 D HN 0.299 nan 8.370 nan 0.000 0.513 204 S N 0.244 115.945 115.700 0.001 0.000 2.661 204 S HA 0.241 4.711 4.470 -0.000 0.000 0.162 204 S C 0.255 174.856 174.600 0.002 0.000 0.788 204 S CA -0.176 58.023 58.200 -0.000 0.000 1.003 204 S CB 0.796 63.994 63.200 -0.003 0.000 0.713 204 S HN 0.074 nan 8.310 nan 0.000 0.519 205 L N 2.857 124.093 121.223 0.021 0.000 2.529 205 L HA 0.440 4.780 4.340 -0.000 0.000 0.260 205 L C -0.429 176.466 176.870 0.041 0.000 0.997 205 L CA -0.039 54.816 54.840 0.025 0.000 0.885 205 L CB 0.894 42.968 42.059 0.025 0.000 1.185 205 L HN 0.524 nan 8.230 nan 0.000 0.442 206 T N -0.356 114.224 114.554 0.043 0.000 2.912 206 T HA 0.296 4.646 4.350 -0.000 0.000 0.280 206 T C 1.153 175.913 174.700 0.100 0.000 0.989 206 T CA 0.133 62.290 62.100 0.094 0.000 0.995 206 T CB 0.721 69.637 68.868 0.081 0.000 1.077 206 T HN 0.474 nan 8.240 nan 0.000 0.531 207 Y N 0.845 121.145 120.300 -0.001 0.000 2.242 207 Y HA -0.029 4.521 4.550 -0.000 0.000 0.291 207 Y C 1.892 177.801 175.900 0.014 0.000 1.137 207 Y CA 1.388 59.491 58.100 0.004 0.000 1.181 207 Y CB -1.229 37.232 38.460 0.002 0.000 0.989 207 Y HN 0.672 nan 8.280 nan 0.000 0.527 208 D N 0.876 120.690 120.400 -0.976 0.000 2.384 208 D HA -0.187 4.453 4.640 -0.000 0.000 0.222 208 D C 1.062 177.191 176.300 -0.284 0.000 0.976 208 D CA 0.808 54.372 54.000 -0.728 0.000 0.915 208 D CB -0.384 39.994 40.800 -0.704 0.000 0.896 208 D HN 0.521 nan 8.370 nan 0.000 0.523 209 R N -0.492 119.907 120.500 -0.169 0.000 2.577 209 R HA 0.414 4.754 4.340 -0.000 0.000 0.344 209 R C -0.118 176.163 176.300 -0.031 0.000 1.037 209 R CA -0.194 55.858 56.100 -0.080 0.000 1.102 209 R CB 0.842 31.109 30.300 -0.054 0.000 1.313 209 R HN 0.106 nan 8.270 nan 0.000 0.561 210 L N 0.073 121.288 121.223 -0.012 0.000 2.350 210 L HA 0.489 4.829 4.340 -0.000 0.000 0.260 210 L C -0.537 176.370 176.870 0.063 0.000 1.015 210 L CA -0.856 54.012 54.840 0.047 0.000 0.821 210 L CB 2.597 44.719 42.059 0.104 0.000 1.370 210 L HN -0.030 nan 8.230 nan 0.000 0.416 211 E N 1.106 121.351 120.200 0.074 0.000 2.293 211 E HA 0.545 4.895 4.350 -0.000 0.000 0.270 211 E C -1.806 174.845 176.600 0.084 0.000 0.879 211 E CA -0.566 55.869 56.400 0.058 0.000 0.756 211 E CB 3.235 32.920 29.700 -0.026 0.000 1.208 211 E HN 0.216 nan 8.360 nan 0.000 0.428 212 F N 1.060 120.928 119.950 -0.137 0.000 2.591 212 F HA 0.666 5.193 4.527 -0.000 0.000 0.309 212 F C -1.093 174.510 175.800 -0.329 0.000 1.098 212 F CA -0.345 57.449 58.000 -0.343 0.000 0.937 212 F CB 2.041 40.659 39.000 -0.635 0.000 1.250 212 F HN 0.561 nan 8.300 nan 0.000 0.447 213 A N 1.779 124.353 122.820 -0.410 0.000 2.574 213 A HA 0.790 5.110 4.320 -0.000 0.000 0.297 213 A C -1.141 176.365 177.584 -0.130 0.000 1.062 213 A CA -0.430 51.537 52.037 -0.117 0.000 0.686 213 A CB 1.623 20.577 19.000 -0.076 0.000 1.285 213 A HN 0.799 nan 8.150 nan 0.000 0.403 214 T N -0.970 113.640 114.554 0.094 0.000 2.912 214 T HA 0.729 5.079 4.350 -0.000 0.000 0.299 214 T C -0.823 173.907 174.700 0.050 0.000 1.052 214 T CA -0.398 61.754 62.100 0.086 0.000 0.996 214 T CB 1.087 70.100 68.868 0.242 0.000 1.070 214 T HN 0.528 nan 8.240 nan 0.000 0.465 215 I N 2.894 123.496 120.570 0.053 0.000 2.428 215 I HA 0.427 4.597 4.170 -0.000 0.000 0.279 215 I C 0.655 176.866 176.117 0.156 0.000 1.040 215 I CA -0.724 60.637 61.300 0.102 0.000 1.171 215 I CB 0.964 39.073 38.000 0.182 0.000 1.312 215 I HN 0.539 nan 8.210 nan 0.000 0.470 216 R N 2.945 123.533 120.500 0.147 0.000 3.310 216 R HA 0.746 5.086 4.340 -0.000 0.000 0.214 216 R C 0.733 177.150 176.300 0.196 0.000 1.680 216 R CA -0.278 55.926 56.100 0.173 0.000 0.927 216 R CB 0.683 31.062 30.300 0.132 0.000 2.186 216 R HN 0.553 nan 8.270 nan 0.000 0.538 217 A N -0.119 122.721 122.820 0.034 0.000 1.975 217 A HA 0.085 4.405 4.320 -0.000 0.000 0.197 217 A C 1.057 178.647 177.584 0.010 0.000 1.537 217 A CA 0.193 52.244 52.037 0.024 0.000 0.972 217 A CB -0.180 18.835 19.000 0.026 0.000 1.019 217 A HN 0.694 nan 8.150 nan 0.000 0.488 218 N N 0.416 119.117 118.700 0.002 0.000 2.441 218 N HA 0.075 4.815 4.740 -0.000 0.000 0.225 218 N C 0.604 176.102 175.510 -0.019 0.000 1.208 218 N CA 0.665 53.709 53.050 -0.009 0.000 0.847 218 N CB -0.078 38.401 38.487 -0.014 0.000 1.121 218 N HN 0.564 nan 8.380 nan 0.000 0.479 219 E N -0.090 120.091 120.200 -0.031 0.000 3.213 219 E HA -0.360 3.990 4.350 -0.000 0.000 0.374 219 E C -1.063 175.502 176.600 -0.058 0.000 1.500 219 E CA 1.687 58.062 56.400 -0.042 0.000 1.497 219 E CB -0.661 29.033 29.700 -0.009 0.000 1.692 219 E HN 0.374 nan 8.360 nan 0.000 0.494 220 Y N 0.559 120.864 120.300 0.009 0.000 2.365 220 Y HA 0.231 4.781 4.550 -0.000 0.000 0.324 220 Y C -1.522 174.421 175.900 0.073 0.000 1.330 220 Y CA -0.667 57.455 58.100 0.036 0.000 1.271 220 Y CB 0.687 39.163 38.460 0.028 0.000 1.306 220 Y HN 0.372 nan 8.280 nan 0.000 0.451 221 Q N 5.685 125.269 119.800 -0.360 0.000 2.241 221 Q HA 0.412 4.752 4.340 -0.000 0.000 0.254 221 Q C -1.253 174.302 176.000 -0.742 0.000 0.917 221 Q CA -0.955 54.635 55.803 -0.355 0.000 0.919 221 Q CB 2.223 30.886 28.738 -0.124 0.000 1.237 221 Q HN 0.445 nan 8.270 nan 0.000 0.434 222 K N 3.248 123.407 120.400 -0.401 0.000 2.604 222 K HA 0.338 4.658 4.320 -0.000 0.000 0.247 222 K C -1.418 175.255 176.600 0.121 0.000 0.956 222 K CA -0.578 55.548 56.287 -0.267 0.000 0.896 222 K CB 0.737 33.117 32.500 -0.200 0.000 1.131 222 K HN 0.524 nan 8.250 nan 0.000 0.440 223 I N 5.683 126.310 120.570 0.094 0.000 2.281 223 I HA 0.187 4.357 4.170 -0.000 0.000 0.293 223 I C -0.074 176.225 176.117 0.303 0.000 1.085 223 I CA -0.172 61.240 61.300 0.187 0.000 1.257 223 I CB 0.088 38.130 38.000 0.070 0.000 1.430 223 I HN 0.476 nan 8.210 nan 0.000 0.489 224 F N 5.637 125.629 119.950 0.070 0.000 2.629 224 F HA 0.016 4.543 4.527 -0.000 0.000 0.369 224 F C 1.176 177.016 175.800 0.066 0.000 1.125 224 F CA -0.090 57.959 58.000 0.083 0.000 1.330 224 F CB 0.328 39.405 39.000 0.129 0.000 1.071 224 F HN 0.369 nan 8.300 nan 0.000 0.595 225 K N 4.478 124.988 120.400 0.183 0.000 2.098 225 K HA 0.182 4.502 4.320 -0.000 0.000 0.257 225 K C -1.758 174.936 176.600 0.157 0.000 0.999 225 K CA -1.536 54.828 56.287 0.128 0.000 0.924 225 K CB 0.718 33.257 32.500 0.066 0.000 1.028 225 K HN 0.190 nan 8.250 nan 0.000 0.466 226 P HA -0.319 nan 4.420 nan 0.000 0.216 226 P C 1.290 178.719 177.300 0.214 0.000 1.167 226 P CA 1.570 64.819 63.100 0.247 0.000 0.933 226 P CB 0.208 32.051 31.700 0.238 0.000 0.793 227 Q N 0.092 119.946 119.800 0.090 0.000 2.112 227 Q HA -0.229 4.111 4.340 -0.000 0.000 0.206 227 Q C 1.972 177.960 176.000 -0.021 0.000 0.987 227 Q CA 1.954 57.743 55.803 -0.023 0.000 0.858 227 Q CB -0.883 27.839 28.738 -0.026 0.000 0.905 227 Q HN 0.366 nan 8.270 nan 0.000 0.420 228 E N -0.388 119.827 120.200 0.026 0.000 2.110 228 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 228 E C 2.057 178.722 176.600 0.109 0.000 0.988 228 E CA 1.337 57.748 56.400 0.018 0.000 0.804 228 E CB -0.213 29.457 29.700 -0.051 0.000 0.745 228 E HN 0.467 nan 8.360 nan 0.000 0.458 229 I N 1.237 121.909 120.570 0.170 0.000 2.252 229 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 229 I C 2.651 178.788 176.117 0.033 0.000 1.102 229 I CA 1.001 62.369 61.300 0.114 0.000 1.385 229 I CB -0.256 37.847 38.000 0.171 0.000 1.064 229 I HN 0.025 nan 8.210 nan 0.000 0.414 230 K N 1.041 121.440 120.400 -0.001 0.000 2.063 230 K HA -0.238 4.082 4.320 -0.000 0.000 0.208 230 K C 1.615 178.141 176.600 -0.123 0.000 1.048 230 K CA 1.971 58.154 56.287 -0.173 0.000 0.928 230 K CB -0.015 32.157 32.500 -0.547 0.000 0.713 230 K HN 0.236 nan 8.250 nan 0.000 0.442 231 D N 0.938 121.284 120.400 -0.091 0.000 2.081 231 D HA -0.207 4.433 4.640 -0.000 0.000 0.194 231 D C 1.830 178.097 176.300 -0.055 0.000 0.986 231 D CA 1.297 55.255 54.000 -0.070 0.000 0.837 231 D CB -0.451 40.316 40.800 -0.056 0.000 0.985 231 D HN 0.295 nan 8.370 nan 0.000 0.448 232 I N 0.463 121.007 120.570 -0.044 0.000 2.479 232 I HA -0.262 3.908 4.170 -0.000 0.000 0.258 232 I C 1.881 177.943 176.117 -0.092 0.000 1.165 232 I CA 0.859 62.121 61.300 -0.063 0.000 1.422 232 I CB 0.105 38.053 38.000 -0.086 0.000 1.087 232 I HN -0.044 nan 8.210 nan 0.000 0.441 233 L N 0.035 121.208 121.223 -0.084 0.000 2.156 233 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 233 L C 2.166 179.011 176.870 -0.041 0.000 1.095 233 L CA 1.377 56.180 54.840 -0.062 0.000 0.770 233 L CB -0.321 41.722 42.059 -0.025 0.000 0.914 233 L HN 0.074 nan 8.230 nan 0.000 0.439 234 V N -0.791 119.096 119.914 -0.045 0.000 2.379 234 V HA -0.155 3.965 4.120 -0.000 0.000 0.243 234 V C 2.530 178.606 176.094 -0.030 0.000 1.035 234 V CA 1.080 63.359 62.300 -0.036 0.000 1.035 234 V CB -0.582 31.214 31.823 -0.044 0.000 0.673 234 V HN 0.318 nan 8.190 nan 0.000 0.457 235 K N 1.255 121.636 120.400 -0.032 0.000 2.020 235 K HA -0.198 4.122 4.320 -0.000 0.000 0.212 235 K C 2.124 178.712 176.600 -0.020 0.000 1.050 235 K CA 2.214 58.486 56.287 -0.024 0.000 0.929 235 K CB -1.783 30.704 32.500 -0.023 0.000 0.714 235 K HN 0.680 nan 8.250 nan 0.000 0.443 236 T N -1.516 113.023 114.554 -0.025 0.000 3.139 236 T HA 0.098 4.447 4.350 -0.000 0.000 0.267 236 T C 1.077 175.770 174.700 -0.012 0.000 1.164 236 T CA 0.738 62.827 62.100 -0.018 0.000 1.075 236 T CB -0.655 68.198 68.868 -0.026 0.000 0.904 236 T HN 0.461 nan 8.240 nan 0.000 0.540 237 G N 1.081 109.873 108.800 -0.013 0.000 2.341 237 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.278 237 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.278 237 G C 0.324 175.220 174.900 -0.006 0.000 1.111 237 G CA 0.126 45.221 45.100 -0.009 0.000 0.982 237 G HN 0.610 nan 8.290 nan 0.000 0.502 238 I N -0.813 119.753 120.570 -0.007 0.000 4.655 238 I HA 0.051 4.221 4.170 -0.000 0.000 0.333 238 I C 1.310 177.428 176.117 0.001 0.000 1.312 238 I CA 0.419 61.718 61.300 -0.001 0.000 1.270 238 I CB -0.164 37.837 38.000 0.001 0.000 1.318 238 I HN 0.358 nan 8.210 nan 0.000 0.456 239 T N 0.000 114.550 114.554 -0.007 0.000 3.816 239 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 239 T CA 0.000 62.095 62.100 -0.009 0.000 1.349 239 T CB 0.000 68.865 68.868 -0.006 0.000 0.612 239 T HN 0.000 nan 8.240 nan 0.000 0.658