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_B 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 45.136 45.100 0.061 0.000 0.502 5 S N -0.640 115.133 115.700 0.122 0.000 2.439 5 S HA 0.033 4.503 4.470 0.000 0.000 0.224 5 S C 2.156 176.849 174.600 0.155 0.000 1.029 5 S CA 0.762 59.087 58.200 0.209 0.000 0.946 5 S CB -0.135 63.143 63.200 0.130 0.000 0.797 5 S HN 0.561 nan 8.310 nan 0.000 0.504 6 R N 1.966 122.497 120.500 0.053 0.000 2.165 6 R HA -0.239 4.101 4.340 0.000 0.000 0.254 6 R C 2.372 178.638 176.300 -0.057 0.000 1.153 6 R CA 1.717 57.820 56.100 0.004 0.000 0.971 6 R CB -0.354 29.938 30.300 -0.014 0.000 0.878 6 R HN 0.322 nan 8.270 nan 0.000 0.449 7 R N -0.382 120.017 120.500 -0.168 0.000 2.133 7 R HA -0.203 4.137 4.340 0.000 0.000 0.247 7 R C 1.061 177.076 176.300 -0.475 0.000 1.151 7 R CA 2.123 57.980 56.100 -0.405 0.000 0.971 7 R CB -0.233 29.649 30.300 -0.697 0.000 0.866 7 R HN 0.401 nan 8.270 nan 0.000 0.447 8 Y N -0.505 119.790 120.300 -0.007 0.000 2.468 8 Y HA 0.198 4.748 4.550 0.000 0.000 0.268 8 Y C -0.104 175.790 175.900 -0.009 0.000 1.177 8 Y CA -0.737 57.358 58.100 -0.009 0.000 1.265 8 Y CB 0.118 38.574 38.460 -0.008 0.000 1.103 8 Y HN -0.035 nan 8.280 nan 0.000 0.522 9 D N -0.018 120.430 120.400 0.080 0.000 2.336 9 D HA 0.086 4.726 4.640 0.000 0.000 0.249 9 D C 0.810 177.123 176.300 0.022 0.000 1.213 9 D CA 0.273 54.304 54.000 0.052 0.000 0.870 9 D CB 1.313 42.133 40.800 0.033 0.000 1.076 9 D HN 0.032 nan 8.370 nan 0.000 0.483 10 S N 3.290 119.005 115.700 0.024 0.000 2.447 10 S HA -0.077 4.393 4.470 0.000 0.000 0.233 10 S C 0.353 174.950 174.600 -0.006 0.000 1.006 10 S CA 0.153 58.357 58.200 0.006 0.000 0.957 10 S CB -0.223 62.986 63.200 0.015 0.000 0.773 10 S HN 0.668 nan 8.310 nan 0.000 0.507 11 R N 0.822 121.323 120.500 0.003 0.000 3.076 11 R HA -0.116 4.224 4.340 0.000 0.000 0.261 11 R C 0.745 177.047 176.300 0.003 0.000 0.930 11 R CA 0.678 56.779 56.100 0.001 0.000 0.649 11 R CB -2.594 27.707 30.300 0.002 0.000 1.350 11 R HN 0.588 nan 8.270 nan 0.000 0.453 12 T N -3.490 111.065 114.554 0.001 0.000 3.098 12 T HA -0.084 4.266 4.350 0.000 0.000 0.266 12 T C 1.040 175.728 174.700 -0.019 0.000 1.145 12 T CA 1.111 63.212 62.100 0.002 0.000 1.092 12 T CB -0.043 68.827 68.868 0.003 0.000 0.908 12 T HN 0.601 nan 8.240 nan 0.000 0.526 13 T N -2.204 112.326 114.554 -0.039 0.000 2.930 13 T HA 0.642 4.992 4.350 0.000 0.000 0.290 13 T C -0.493 174.121 174.700 -0.143 0.000 1.052 13 T CA -0.738 61.303 62.100 -0.099 0.000 1.017 13 T CB 2.192 70.995 68.868 -0.109 0.000 1.137 13 T HN 0.226 nan 8.240 nan 0.000 0.511 14 Y N -1.041 119.145 120.300 -0.191 0.000 2.788 14 Y HA 0.123 4.673 4.550 0.000 0.000 0.464 14 Y C -1.103 174.670 175.900 -0.211 0.000 1.276 14 Y CA -0.551 57.463 58.100 -0.144 0.000 2.269 14 Y CB -1.100 37.311 38.460 -0.081 0.000 2.190 14 Y HN 0.863 nan 8.280 nan 0.000 0.595 15 F N 0.044 120.005 119.950 0.018 0.000 2.641 15 F HA 0.564 5.091 4.527 0.000 0.000 0.308 15 F C -0.070 175.668 175.800 -0.104 0.000 1.105 15 F CA -0.633 57.322 58.000 -0.076 0.000 0.964 15 F CB 1.894 40.861 39.000 -0.054 0.000 1.294 15 F HN 0.318 nan 8.300 nan 0.000 0.442 16 S N 1.308 116.940 115.700 -0.113 0.000 2.669 16 S HA 0.475 4.945 4.470 0.000 0.000 0.270 16 S C -2.249 172.338 174.600 -0.021 0.000 1.225 16 S CA -1.101 56.955 58.200 -0.239 0.000 0.991 16 S CB 1.571 64.395 63.200 -0.626 0.000 0.987 16 S HN 0.379 nan 8.310 nan 0.000 0.552 17 P HA 0.002 nan 4.420 nan 0.000 0.222 17 P C 0.446 177.722 177.300 -0.040 0.000 1.147 17 P CA 0.967 64.074 63.100 0.013 0.000 0.790 17 P CB -0.021 31.703 31.700 0.039 0.000 0.780 18 E N -1.782 118.383 120.200 -0.060 0.000 2.489 18 E HA 0.190 4.540 4.350 0.000 0.000 0.193 18 E C 1.651 178.179 176.600 -0.120 0.000 1.057 18 E CA 0.683 57.037 56.400 -0.076 0.000 0.866 18 E CB -0.775 28.890 29.700 -0.059 0.000 0.916 18 E HN 0.130 nan 8.360 nan 0.000 0.500 19 G N 0.494 109.203 108.800 -0.152 0.000 2.284 19 G HA2 -0.376 3.584 3.960 0.000 0.000 0.261 19 G HA3 -0.376 3.584 3.960 0.000 0.000 0.261 19 G C 0.751 175.618 174.900 -0.054 0.000 0.997 19 G CA 0.173 45.112 45.100 -0.269 0.000 0.621 19 G HN 0.627 nan 8.290 nan 0.000 0.534 20 A N -0.010 122.815 122.820 0.008 0.000 2.552 20 A HA 0.541 4.861 4.320 0.000 0.000 0.241 20 A C 1.692 179.284 177.584 0.014 0.000 1.103 20 A CA 0.790 52.834 52.037 0.012 0.000 0.789 20 A CB 0.030 19.040 19.000 0.017 0.000 1.050 20 A HN 1.269 nan 8.150 nan 0.000 0.515 21 V N 0.229 120.100 119.914 -0.072 0.000 4.156 21 V HA -0.195 3.925 4.120 0.000 0.000 0.266 21 V C 1.757 177.927 176.094 0.127 0.000 0.846 21 V CA 1.620 63.887 62.300 -0.055 0.000 0.872 21 V CB -1.233 30.487 31.823 -0.171 0.000 1.145 21 V HN 0.924 nan 8.190 nan 0.000 0.401 22 Y N -0.131 120.016 120.300 -0.256 0.000 2.066 22 Y HA -0.388 4.162 4.550 -0.000 0.000 0.235 22 Y C 2.694 178.142 175.900 -0.753 0.000 1.262 22 Y CA 2.535 60.284 58.100 -0.584 0.000 1.032 22 Y CB -1.082 37.119 38.460 -0.432 0.000 0.832 22 Y HN 0.411 nan 8.280 nan 0.000 0.520 23 Q N -0.219 119.462 119.800 -0.198 0.000 2.133 23 Q HA -0.182 4.158 4.340 0.000 0.000 0.208 23 Q C 2.527 178.487 176.000 -0.066 0.000 0.991 23 Q CA 1.799 57.544 55.803 -0.096 0.000 0.867 23 Q CB -1.081 27.651 28.738 -0.011 0.000 0.911 23 Q HN 0.488 nan 8.270 nan 0.000 0.417 24 V N 1.591 121.457 119.914 -0.079 0.000 2.295 24 V HA -0.225 3.895 4.120 0.000 0.000 0.246 24 V C 2.293 178.374 176.094 -0.022 0.000 1.049 24 V CA 1.805 64.086 62.300 -0.031 0.000 1.024 24 V CB -0.475 31.330 31.823 -0.030 0.000 0.648 24 V HN 0.317 nan 8.190 nan 0.000 0.447 25 E N -0.325 119.825 120.200 -0.083 0.000 2.058 25 E HA -0.212 4.138 4.350 0.000 0.000 0.194 25 E C 2.195 178.880 176.600 0.142 0.000 0.997 25 E CA 1.565 57.954 56.400 -0.018 0.000 0.801 25 E CB -0.450 29.197 29.700 -0.087 0.000 0.746 25 E HN 0.687 nan 8.360 nan 0.000 0.450 26 Y N 0.543 120.881 120.300 0.062 0.000 2.314 26 Y HA 0.032 4.582 4.550 -0.000 0.000 0.293 26 Y C 2.425 178.346 175.900 0.035 0.000 1.129 26 Y CA 0.232 58.365 58.100 0.055 0.000 1.201 26 Y CB -1.234 37.265 38.460 0.065 0.000 0.999 26 Y HN 0.006 nan 8.280 nan 0.000 0.541 27 A N 0.123 123.044 122.820 0.168 0.000 1.898 27 A HA -0.110 4.210 4.320 0.000 0.000 0.216 27 A C 2.357 179.975 177.584 0.057 0.000 1.181 27 A CA 1.217 53.308 52.037 0.090 0.000 0.620 27 A CB -1.073 17.959 19.000 0.054 0.000 0.819 27 A HN 0.428 nan 8.150 nan 0.000 0.442 28 L N -0.771 120.482 121.223 0.050 0.000 2.083 28 L HA -0.207 4.133 4.340 0.000 0.000 0.209 28 L C 2.657 179.525 176.870 -0.004 0.000 1.083 28 L CA 1.738 56.587 54.840 0.014 0.000 0.752 28 L CB -0.369 41.699 42.059 0.016 0.000 0.899 28 L HN 0.511 nan 8.230 nan 0.000 0.433 29 E N -0.278 119.947 120.200 0.041 0.000 2.077 29 E HA -0.234 4.116 4.350 0.000 0.000 0.193 29 E C 2.285 178.871 176.600 -0.022 0.000 0.989 29 E CA 1.682 58.087 56.400 0.009 0.000 0.800 29 E CB -0.177 29.584 29.700 0.102 0.000 0.746 29 E HN 0.247 nan 8.360 nan 0.000 0.452 30 S N -0.686 115.053 115.700 0.065 0.000 2.368 30 S HA -0.098 4.372 4.470 0.000 0.000 0.225 30 S C 1.822 176.444 174.600 0.037 0.000 1.030 30 S CA 1.278 59.544 58.200 0.110 0.000 0.999 30 S CB -0.329 62.919 63.200 0.080 0.000 0.844 30 S HN 0.353 nan 8.310 nan 0.000 0.459 31 I N 2.626 123.181 120.570 -0.025 0.000 2.361 31 I HA -0.090 4.080 4.170 0.000 0.000 0.251 31 I C 2.546 178.598 176.117 -0.108 0.000 1.133 31 I CA 1.549 62.813 61.300 -0.060 0.000 1.413 31 I CB -1.957 36.001 38.000 -0.069 0.000 1.073 31 I HN 0.510 nan 8.210 nan 0.000 0.424 32 S N -0.029 115.550 115.700 -0.202 0.000 2.547 32 S HA -0.136 4.334 4.470 0.000 0.000 0.235 32 S C 1.476 175.872 174.600 -0.341 0.000 0.980 32 S CA 0.745 58.773 58.200 -0.287 0.000 0.941 32 S CB -0.626 62.356 63.200 -0.363 0.000 0.763 32 S HN 0.507 nan 8.310 nan 0.000 0.532 33 H N 0.693 119.750 119.070 -0.022 0.000 2.652 33 H HA 0.562 5.118 4.556 0.000 0.000 0.274 33 H C 0.860 176.173 175.328 -0.025 0.000 1.021 33 H CA 0.194 56.229 56.048 -0.021 0.000 1.187 33 H CB -0.051 29.700 29.762 -0.018 0.000 1.505 33 H HN 0.545 nan 8.280 nan 0.000 0.530 34 A N 0.920 123.761 122.820 0.035 0.000 2.302 34 A HA 0.517 4.837 4.320 0.000 0.000 0.285 34 A C 1.022 178.600 177.584 -0.010 0.000 1.105 34 A CA 0.044 52.086 52.037 0.009 0.000 0.816 34 A CB 0.207 19.194 19.000 -0.021 0.000 1.067 34 A HN 0.311 nan 8.150 nan 0.000 0.489 35 G N 0.931 109.725 108.800 -0.010 0.000 2.368 35 G HA2 0.366 4.326 3.960 0.000 0.000 0.233 35 G HA3 0.366 4.326 3.960 0.000 0.000 0.233 35 G C 0.279 175.158 174.900 -0.034 0.000 1.267 35 G CA 0.315 45.405 45.100 -0.017 0.000 0.873 35 G HN 0.773 nan 8.290 nan 0.000 0.539 36 T N 0.944 115.475 114.554 -0.037 0.000 2.919 36 T HA 0.504 4.854 4.350 0.000 0.000 0.302 36 T C 0.532 175.194 174.700 -0.062 0.000 1.031 36 T CA 0.660 62.728 62.100 -0.053 0.000 1.127 36 T CB 1.309 70.147 68.868 -0.049 0.000 0.952 36 T HN 0.950 nan 8.240 nan 0.000 0.540 37 A N 3.528 126.299 122.820 -0.081 0.000 2.371 37 A HA 0.757 5.077 4.320 0.000 0.000 0.311 37 A C -0.847 176.667 177.584 -0.116 0.000 1.068 37 A CA -0.759 51.221 52.037 -0.096 0.000 0.744 37 A CB 0.915 19.862 19.000 -0.089 0.000 1.239 37 A HN 0.672 nan 8.150 nan 0.000 0.435 38 I N 1.323 121.813 120.570 -0.134 0.000 2.603 38 I HA 0.646 4.816 4.170 0.000 0.000 0.300 38 I C 0.509 176.532 176.117 -0.158 0.000 1.017 38 I CA -0.375 60.840 61.300 -0.141 0.000 1.098 38 I CB 1.692 39.621 38.000 -0.119 0.000 1.279 38 I HN 0.776 nan 8.210 nan 0.000 0.437 39 G N 6.235 114.952 108.800 -0.139 0.000 2.702 39 G HA2 0.737 4.697 3.960 0.000 0.000 0.295 39 G HA3 0.737 4.697 3.960 0.000 0.000 0.295 39 G C -1.102 173.742 174.900 -0.093 0.000 1.446 39 G CA -0.263 44.770 45.100 -0.111 0.000 0.983 39 G HN 0.419 nan 8.290 nan 0.000 0.520 40 I N 3.079 123.606 120.570 -0.071 0.000 2.447 40 I HA 0.348 4.518 4.170 0.000 0.000 0.287 40 I C -0.130 175.997 176.117 0.017 0.000 1.023 40 I CA -0.690 60.597 61.300 -0.023 0.000 1.083 40 I CB 2.333 40.355 38.000 0.035 0.000 1.245 40 I HN 0.274 nan 8.210 nan 0.000 0.434 41 M N 6.358 125.985 119.600 0.045 0.000 2.113 41 M HA 0.642 5.122 4.480 0.000 0.000 0.352 41 M C -0.553 175.833 176.300 0.144 0.000 1.170 41 M CA -0.111 55.228 55.300 0.064 0.000 1.053 41 M CB 1.291 33.929 32.600 0.063 0.000 1.601 41 M HN 0.763 nan 8.290 nan 0.000 0.459 42 A N 3.227 126.060 122.820 0.022 0.000 2.326 42 A HA 0.613 4.933 4.320 0.000 0.000 0.303 42 A C 0.878 178.447 177.584 -0.025 0.000 1.164 42 A CA 0.019 52.061 52.037 0.010 0.000 0.929 42 A CB 0.494 19.470 19.000 -0.041 0.000 1.363 42 A HN 0.930 nan 8.150 nan 0.000 0.498 43 S N -0.364 115.333 115.700 -0.003 0.000 2.414 43 S HA -0.087 4.383 4.470 0.000 0.000 0.227 43 S C 0.537 175.168 174.600 0.051 0.000 1.022 43 S CA 1.275 59.506 58.200 0.052 0.000 0.958 43 S CB -0.253 62.977 63.200 0.049 0.000 0.797 43 S HN 0.764 nan 8.310 nan 0.000 0.493 44 D N 0.451 120.819 120.400 -0.053 0.000 2.559 44 D HA 0.489 5.129 4.640 0.000 0.000 0.234 44 D C 0.665 176.773 176.300 -0.320 0.000 1.226 44 D CA 0.101 54.073 54.000 -0.047 0.000 0.830 44 D CB 0.202 41.014 40.800 0.019 0.000 1.028 44 D HN 0.553 nan 8.370 nan 0.000 0.492 45 G N -0.258 108.043 108.800 -0.831 0.000 2.341 45 G HA2 0.327 4.287 3.960 0.000 0.000 0.293 45 G HA3 0.327 4.287 3.960 0.000 0.000 0.293 45 G C -1.963 172.583 174.900 -0.591 0.000 1.298 45 G CA -0.956 43.592 45.100 -0.920 0.000 0.868 45 G HN 0.076 nan 8.290 nan 0.000 0.540 46 I N -0.121 120.286 120.570 -0.272 0.000 2.647 46 I HA 0.585 4.755 4.170 0.000 0.000 0.295 46 I C -0.583 175.494 176.117 -0.067 0.000 1.078 46 I CA -1.072 60.168 61.300 -0.100 0.000 1.048 46 I CB 2.003 40.015 38.000 0.019 0.000 1.239 46 I HN 0.333 nan 8.210 nan 0.000 0.421 47 V N 6.135 125.999 119.914 -0.084 0.000 2.487 47 V HA 0.505 4.625 4.120 0.000 0.000 0.298 47 V C -0.262 175.676 176.094 -0.260 0.000 1.028 47 V CA -0.506 61.693 62.300 -0.169 0.000 0.860 47 V CB 2.407 34.154 31.823 -0.128 0.000 0.991 47 V HN 0.447 nan 8.190 nan 0.000 0.427 48 L N 4.346 125.329 121.223 -0.401 0.000 2.356 48 L HA 0.907 5.247 4.340 0.000 0.000 0.277 48 L C -0.085 176.366 176.870 -0.699 0.000 0.996 48 L CA -0.453 54.152 54.840 -0.391 0.000 0.822 48 L CB 1.890 43.808 42.059 -0.236 0.000 1.256 48 L HN 0.766 nan 8.230 nan 0.000 0.413 49 A N 3.048 125.518 122.820 -0.583 0.000 2.449 49 A HA 0.974 5.294 4.320 0.000 0.000 0.302 49 A C -1.126 176.312 177.584 -0.243 0.000 1.048 49 A CA -0.376 51.301 52.037 -0.601 0.000 0.708 49 A CB 2.019 20.655 19.000 -0.607 0.000 1.274 49 A HN 0.759 nan 8.150 nan 0.000 0.410 50 A N 0.973 123.712 122.820 -0.135 0.000 2.539 50 A HA 0.755 5.075 4.320 0.000 0.000 0.296 50 A C -0.860 176.709 177.584 -0.025 0.000 1.073 50 A CA -0.429 51.563 52.037 -0.074 0.000 0.700 50 A CB 1.262 20.216 19.000 -0.075 0.000 1.296 50 A HN 0.844 nan 8.150 nan 0.000 0.405 51 E N 1.085 121.271 120.200 -0.023 0.000 2.134 51 E HA 0.366 4.716 4.350 0.000 0.000 0.278 51 E C -0.475 176.115 176.600 -0.017 0.000 0.959 51 E CA -0.586 55.808 56.400 -0.011 0.000 0.783 51 E CB 0.671 30.365 29.700 -0.010 0.000 1.095 51 E HN 0.544 nan 8.360 nan 0.000 0.399 52 R N 3.567 124.056 120.500 -0.018 0.000 2.351 52 R HA 0.054 4.394 4.340 0.000 0.000 0.318 52 R C 0.163 176.452 176.300 -0.019 0.000 1.055 52 R CA 0.116 56.203 56.100 -0.022 0.000 0.968 52 R CB 0.539 30.820 30.300 -0.032 0.000 0.974 52 R HN 0.313 nan 8.270 nan 0.000 0.439 53 K N 3.249 123.642 120.400 -0.013 0.000 2.322 53 K HA 0.110 4.431 4.320 0.000 0.000 0.283 53 K C -0.562 176.032 176.600 -0.011 0.000 1.042 53 K CA -0.297 55.985 56.287 -0.009 0.000 0.958 53 K CB 0.675 33.175 32.500 -0.001 0.000 0.984 53 K HN 0.319 nan 8.250 nan 0.000 0.473 54 V N 1.913 121.819 119.914 -0.013 0.000 3.636 54 V HA -0.272 3.848 4.120 0.000 0.000 0.518 54 V C -0.382 175.700 176.094 -0.021 0.000 0.682 54 V CA 1.266 63.556 62.300 -0.015 0.000 2.073 54 V CB -1.418 30.398 31.823 -0.012 0.000 2.488 54 V HN 1.138 nan 8.190 nan 0.000 0.513 55 T N 1.536 116.075 114.554 -0.025 0.000 2.821 55 T HA 0.831 5.181 4.350 0.000 0.000 0.306 55 T C -0.655 174.027 174.700 -0.029 0.000 1.313 55 T CA -0.116 61.964 62.100 -0.033 0.000 1.012 55 T CB 2.161 70.999 68.868 -0.050 0.000 1.298 55 T HN 1.605 nan 8.240 nan 0.000 0.502 56 S N -1.093 114.589 115.700 -0.030 0.000 2.661 56 S HA 0.588 5.058 4.470 0.000 0.000 0.285 56 S C 1.004 175.587 174.600 -0.027 0.000 1.138 56 S CA -0.270 57.916 58.200 -0.024 0.000 0.855 56 S CB 1.433 64.623 63.200 -0.016 0.000 1.136 56 S HN 0.792 nan 8.310 nan 0.000 0.484 57 T N 2.434 116.977 114.554 -0.019 0.000 2.867 57 T HA -0.000 4.350 4.350 0.000 0.000 0.268 57 T C 1.374 176.067 174.700 -0.012 0.000 1.057 57 T CA 1.026 63.117 62.100 -0.015 0.000 1.136 57 T CB -0.219 68.645 68.868 -0.006 0.000 0.874 57 T HN 0.356 nan 8.240 nan 0.000 0.466 58 L N 0.337 121.554 121.223 -0.009 0.000 2.418 58 L HA 0.327 4.667 4.340 0.000 0.000 0.218 58 L C 0.669 177.535 176.870 -0.008 0.000 1.125 58 L CA 0.118 54.955 54.840 -0.006 0.000 0.835 58 L CB -1.288 40.769 42.059 -0.003 0.000 0.953 58 L HN 0.267 nan 8.230 nan 0.000 0.454 59 L N 0.909 122.123 121.223 -0.014 0.000 2.499 59 L HA 0.026 4.366 4.340 0.000 0.000 0.273 59 L C 0.512 177.372 176.870 -0.016 0.000 1.195 59 L CA 0.201 55.031 54.840 -0.016 0.000 0.882 59 L CB 0.136 42.180 42.059 -0.025 0.000 1.133 59 L HN 0.095 nan 8.230 nan 0.000 0.483 60 E N 3.454 123.649 120.200 -0.007 0.000 2.129 60 E HA 0.067 4.417 4.350 0.000 0.000 0.283 60 E C 0.367 176.963 176.600 -0.007 0.000 1.080 60 E CA 0.469 56.868 56.400 -0.002 0.000 0.867 60 E CB 0.863 30.567 29.700 0.006 0.000 1.056 60 E HN 0.709 nan 8.360 nan 0.000 0.404 61 Q N 3.082 122.876 119.800 -0.011 0.000 2.302 61 Q HA -0.053 4.287 4.340 0.000 0.000 0.202 61 Q C 0.002 176.006 176.000 0.007 0.000 0.936 61 Q CA 0.588 56.381 55.803 -0.017 0.000 0.886 61 Q CB 0.378 29.085 28.738 -0.051 0.000 0.986 61 Q HN 0.592 nan 8.270 nan 0.000 0.487 62 D N 1.046 121.460 120.400 0.023 0.000 2.387 62 D HA -0.018 4.622 4.640 0.000 0.000 0.257 62 D C -0.062 176.253 176.300 0.024 0.000 1.198 62 D CA 0.389 54.410 54.000 0.034 0.000 0.945 62 D CB -0.242 40.581 40.800 0.038 0.000 0.907 62 D HN 0.073 nan 8.370 nan 0.000 0.518 63 S N -0.841 114.859 115.700 -0.001 0.000 3.563 63 S HA -0.211 4.259 4.470 0.000 0.000 0.852 63 S C -0.330 174.246 174.600 -0.040 0.000 1.269 63 S CA 0.680 58.873 58.200 -0.013 0.000 0.817 63 S CB -0.074 63.117 63.200 -0.015 0.000 0.476 63 S HN 0.282 nan 8.310 nan 0.000 0.318 64 T N 3.053 117.568 114.554 -0.065 0.000 4.111 64 T HA 0.423 4.773 4.350 0.000 0.000 0.346 64 T C 0.063 174.666 174.700 -0.161 0.000 0.893 64 T CA -0.057 61.940 62.100 -0.172 0.000 1.011 64 T CB 1.114 69.825 68.868 -0.262 0.000 1.094 64 T HN 0.759 nan 8.240 nan 0.000 0.467 65 E N 1.181 121.306 120.200 -0.125 0.000 2.641 65 E HA 0.325 4.675 4.350 0.000 0.000 0.224 65 E C 0.812 177.446 176.600 0.057 0.000 0.951 65 E CA -0.477 55.935 56.400 0.020 0.000 1.102 65 E CB 0.550 30.268 29.700 0.030 0.000 1.091 65 E HN 0.377 nan 8.360 nan 0.000 0.507 66 K N -0.064 120.285 120.400 -0.086 0.000 2.585 66 K HA 0.233 4.553 4.320 0.000 0.000 0.210 66 K C -0.465 176.112 176.600 -0.038 0.000 1.504 66 K CA -0.263 56.024 56.287 0.000 0.000 1.029 66 K CB 1.087 33.573 32.500 -0.024 0.000 1.332 66 K HN -0.064 nan 8.250 nan 0.000 0.569 67 L N 1.890 122.966 121.223 -0.245 0.000 2.298 67 L HA 0.399 4.739 4.340 0.000 0.000 0.284 67 L C -1.178 175.475 176.870 -0.362 0.000 1.013 67 L CA -0.484 54.244 54.840 -0.187 0.000 0.824 67 L CB 0.501 42.474 42.059 -0.144 0.000 1.221 67 L HN 0.005 nan 8.230 nan 0.000 0.418 68 Y N 1.913 122.218 120.300 0.008 0.000 2.462 68 Y HA 0.464 5.014 4.550 0.000 0.000 0.346 68 Y C 0.187 176.087 175.900 -0.001 0.000 0.976 68 Y CA -0.863 57.243 58.100 0.011 0.000 1.044 68 Y CB 2.074 40.546 38.460 0.019 0.000 1.230 68 Y HN 0.371 nan 8.280 nan 0.000 0.455 69 K N 3.030 123.527 120.400 0.161 0.000 2.227 69 K HA 0.389 4.709 4.320 0.000 0.000 0.280 69 K C -0.068 176.585 176.600 0.088 0.000 1.041 69 K CA -0.081 56.263 56.287 0.096 0.000 0.905 69 K CB 0.508 33.050 32.500 0.070 0.000 1.068 69 K HN 0.830 nan 8.250 nan 0.000 0.470 70 L N 2.522 123.780 121.223 0.057 0.000 2.362 70 L HA 0.202 4.542 4.340 0.000 0.000 0.204 70 L C 0.964 177.849 176.870 0.025 0.000 1.060 70 L CA 0.246 55.101 54.840 0.026 0.000 0.827 70 L CB 0.066 42.127 42.059 0.002 0.000 1.027 70 L HN 0.717 nan 8.230 nan 0.000 0.474 71 N N -1.455 117.265 118.700 0.034 0.000 2.902 71 N HA 0.104 4.845 4.740 0.000 0.000 0.268 71 N C -0.626 174.914 175.510 0.050 0.000 1.450 71 N CA -0.617 52.453 53.050 0.033 0.000 0.819 71 N CB 1.958 40.457 38.487 0.019 0.000 1.540 71 N HN -0.193 nan 8.380 nan 0.000 0.545 72 D N 0.286 120.719 120.400 0.056 0.000 2.349 72 D HA 0.071 4.711 4.640 0.000 0.000 0.224 72 D C 0.095 176.442 176.300 0.079 0.000 1.029 72 D CA 1.056 55.098 54.000 0.069 0.000 0.879 72 D CB 0.343 41.187 40.800 0.074 0.000 0.906 72 D HN 0.361 nan 8.370 nan 0.000 0.528 73 K N -0.489 119.959 120.400 0.081 0.000 2.477 73 K HA 0.302 4.622 4.320 0.000 0.000 0.208 73 K C 0.081 176.753 176.600 0.119 0.000 1.117 73 K CA 0.031 56.386 56.287 0.113 0.000 1.039 73 K CB 1.985 34.565 32.500 0.133 0.000 0.937 73 K HN -0.026 nan 8.250 nan 0.000 0.570 74 I N 0.771 121.393 120.570 0.088 0.000 2.656 74 I HA 0.452 4.622 4.170 0.000 0.000 0.292 74 I C -1.202 174.965 176.117 0.082 0.000 1.144 74 I CA -0.956 60.401 61.300 0.094 0.000 1.038 74 I CB 2.267 40.305 38.000 0.063 0.000 1.244 74 I HN -0.095 nan 8.210 nan 0.000 0.420 75 A N 4.791 127.668 122.820 0.095 0.000 2.527 75 A HA 0.966 5.286 4.320 0.000 0.000 0.293 75 A C -1.150 176.472 177.584 0.064 0.000 1.117 75 A CA -0.681 51.399 52.037 0.071 0.000 0.723 75 A CB 2.116 21.145 19.000 0.048 0.000 1.313 75 A HN 0.717 nan 8.150 nan 0.000 0.411 76 V N -2.515 117.421 119.914 0.036 0.000 2.962 76 V HA 0.963 5.083 4.120 0.000 0.000 0.313 76 V C -0.103 176.026 176.094 0.060 0.000 1.099 76 V CA -0.430 61.856 62.300 -0.024 0.000 0.971 76 V CB 1.310 33.009 31.823 -0.208 0.000 1.028 76 V HN 2.042 nan 8.190 nan 0.000 0.430 77 A N 2.711 125.552 122.820 0.035 0.000 2.318 77 A HA 0.866 5.186 4.320 0.000 0.000 0.324 77 A C -0.540 177.093 177.584 0.081 0.000 1.170 77 A CA -0.678 51.379 52.037 0.034 0.000 0.810 77 A CB 1.443 20.416 19.000 -0.045 0.000 1.198 77 A HN 1.249 nan 8.150 nan 0.000 0.484 78 V N 1.258 121.231 119.914 0.098 0.000 2.532 78 V HA 0.732 4.852 4.120 0.000 0.000 0.295 78 V C 0.390 176.445 176.094 -0.065 0.000 1.041 78 V CA 0.018 62.325 62.300 0.011 0.000 0.926 78 V CB 1.600 33.484 31.823 0.103 0.000 0.992 78 V HN 1.250 nan 8.190 nan 0.000 0.457 79 A N 3.186 125.914 122.820 -0.154 0.000 2.457 79 A HA 0.916 5.236 4.320 0.000 0.000 0.283 79 A C 0.097 177.595 177.584 -0.143 0.000 1.166 79 A CA 0.278 52.243 52.037 -0.120 0.000 0.740 79 A CB 1.021 19.952 19.000 -0.114 0.000 1.181 79 A HN 1.698 nan 8.150 nan 0.000 0.446 80 G N 0.704 109.446 108.800 -0.096 0.000 2.291 80 G HA2 0.324 4.284 3.960 0.000 0.000 0.249 80 G HA3 0.324 4.284 3.960 0.000 0.000 0.249 80 G C -1.385 173.484 174.900 -0.052 0.000 1.340 80 G CA -0.976 44.076 45.100 -0.081 0.000 1.017 80 G HN 0.778 nan 8.290 nan 0.000 0.470 81 L N 2.462 123.658 121.223 -0.044 0.000 2.456 81 L HA 0.241 4.581 4.340 0.000 0.000 0.277 81 L C 2.202 179.060 176.870 -0.019 0.000 1.124 81 L CA 0.932 55.761 54.840 -0.018 0.000 0.880 81 L CB -0.364 41.691 42.059 -0.006 0.000 1.192 81 L HN 0.786 nan 8.230 nan 0.000 0.463 82 T N 2.648 117.205 114.554 0.005 0.000 2.635 82 T HA -0.239 4.111 4.350 0.000 0.000 0.267 82 T C 1.915 176.621 174.700 0.009 0.000 1.040 82 T CA 1.803 63.919 62.100 0.026 0.000 1.156 82 T CB 0.097 69.004 68.868 0.066 0.000 0.863 82 T HN 0.738 nan 8.240 nan 0.000 0.430 83 A N 1.928 124.759 122.820 0.019 0.000 1.948 83 A HA -0.207 4.113 4.320 0.000 0.000 0.220 83 A C 2.096 179.703 177.584 0.038 0.000 1.177 83 A CA 2.094 54.145 52.037 0.023 0.000 0.636 83 A CB -0.792 18.223 19.000 0.025 0.000 0.815 83 A HN 0.403 nan 8.150 nan 0.000 0.449 84 D N -0.199 120.234 120.400 0.055 0.000 2.117 84 D HA 0.019 4.659 4.640 0.000 0.000 0.198 84 D C 2.259 178.607 176.300 0.079 0.000 0.982 84 D CA 1.483 55.577 54.000 0.157 0.000 0.828 84 D CB -0.414 40.494 40.800 0.180 0.000 0.967 84 D HN 0.423 nan 8.370 nan 0.000 0.464 85 A N 1.012 123.818 122.820 -0.024 0.000 1.877 85 A HA -0.222 4.098 4.320 0.000 0.000 0.216 85 A C 2.030 179.582 177.584 -0.055 0.000 1.186 85 A CA 1.481 53.491 52.037 -0.045 0.000 0.620 85 A CB -0.552 18.383 19.000 -0.109 0.000 0.822 85 A HN 0.180 nan 8.150 nan 0.000 0.443 86 E N -0.414 119.709 120.200 -0.127 0.000 2.118 86 E HA -0.175 4.175 4.350 0.000 0.000 0.195 86 E C 1.924 178.475 176.600 -0.082 0.000 0.992 86 E CA 1.078 57.376 56.400 -0.169 0.000 0.804 86 E CB -0.264 29.369 29.700 -0.112 0.000 0.741 86 E HN 0.542 nan 8.360 nan 0.000 0.458 87 I N 1.099 121.658 120.570 -0.019 0.000 2.163 87 I HA -0.270 3.900 4.170 0.000 0.000 0.243 87 I C 2.466 178.540 176.117 -0.073 0.000 1.085 87 I CA 1.306 62.610 61.300 0.006 0.000 1.347 87 I CB -0.970 37.108 38.000 0.130 0.000 1.044 87 I HN 0.174 nan 8.210 nan 0.000 0.408 88 L N 0.003 121.134 121.223 -0.152 0.000 2.093 88 L HA -0.185 4.155 4.340 0.000 0.000 0.208 88 L C 2.589 179.375 176.870 -0.139 0.000 1.085 88 L CA 1.160 55.880 54.840 -0.200 0.000 0.755 88 L CB -0.380 41.577 42.059 -0.169 0.000 0.904 88 L HN 0.146 nan 8.230 nan 0.000 0.435 89 I N 0.141 120.637 120.570 -0.123 0.000 2.179 89 I HA -0.327 3.843 4.170 0.000 0.000 0.242 89 I C 2.338 178.387 176.117 -0.112 0.000 1.088 89 I CA 1.583 62.776 61.300 -0.178 0.000 1.357 89 I CB -0.354 37.497 38.000 -0.248 0.000 1.051 89 I HN 0.355 nan 8.210 nan 0.000 0.409 90 N N 0.498 119.149 118.700 -0.082 0.000 2.104 90 N HA -0.229 4.511 4.740 0.000 0.000 0.190 90 N C 1.925 177.421 175.510 -0.022 0.000 1.024 90 N CA 2.364 55.392 53.050 -0.037 0.000 0.853 90 N CB -0.218 38.257 38.487 -0.019 0.000 1.008 90 N HN 0.437 nan 8.380 nan 0.000 0.424 91 T N -2.549 111.986 114.554 -0.032 0.000 2.867 91 T HA 0.039 4.389 4.350 0.000 0.000 0.268 91 T C 1.915 176.615 174.700 0.001 0.000 1.057 91 T CA 1.221 63.314 62.100 -0.011 0.000 1.136 91 T CB -0.691 68.162 68.868 -0.024 0.000 0.874 91 T HN 0.242 nan 8.240 nan 0.000 0.466 92 A N 1.962 124.759 122.820 -0.039 0.000 1.902 92 A HA -0.021 4.299 4.320 0.000 0.000 0.217 92 A C 2.603 180.190 177.584 0.005 0.000 1.181 92 A CA 1.467 53.488 52.037 -0.026 0.000 0.623 92 A CB -0.672 18.262 19.000 -0.109 0.000 0.818 92 A HN 0.588 nan 8.150 nan 0.000 0.443 93 R N -0.953 119.542 120.500 -0.009 0.000 2.081 93 R HA -0.061 4.279 4.340 0.000 0.000 0.235 93 R C 1.923 178.240 176.300 0.028 0.000 1.131 93 R CA 1.538 57.641 56.100 0.005 0.000 0.960 93 R CB -0.470 29.833 30.300 0.006 0.000 0.856 93 R HN 0.521 nan 8.270 nan 0.000 0.436 94 I N -0.448 120.147 120.570 0.043 0.000 2.226 94 I HA -0.271 3.899 4.170 0.000 0.000 0.245 94 I C 2.451 178.631 176.117 0.106 0.000 1.100 94 I CA 1.452 62.788 61.300 0.061 0.000 1.374 94 I CB -0.334 37.700 38.000 0.056 0.000 1.057 94 I HN 0.171 nan 8.210 nan 0.000 0.413 95 H N 1.023 120.097 119.070 0.007 0.000 2.387 95 H HA -0.119 4.437 4.556 0.000 0.000 0.299 95 H C 2.122 177.483 175.328 0.055 0.000 1.090 95 H CA 1.577 57.640 56.048 0.024 0.000 1.332 95 H CB -0.217 29.541 29.762 -0.007 0.000 1.386 95 H HN 0.294 nan 8.280 nan 0.000 0.516 96 A N 0.508 123.276 122.820 -0.088 0.000 1.902 96 A HA -0.188 4.132 4.320 0.000 0.000 0.217 96 A C 2.296 179.873 177.584 -0.012 0.000 1.181 96 A CA 1.704 53.664 52.037 -0.128 0.000 0.623 96 A CB -0.348 18.608 19.000 -0.073 0.000 0.818 96 A HN 0.474 nan 8.150 nan 0.000 0.443 97 Q N 0.070 119.883 119.800 0.021 0.000 2.119 97 Q HA -0.105 4.235 4.340 0.000 0.000 0.201 97 Q C 1.732 177.760 176.000 0.048 0.000 0.972 97 Q CA 1.233 57.059 55.803 0.040 0.000 0.847 97 Q CB -0.567 28.191 28.738 0.034 0.000 0.903 97 Q HN 0.665 nan 8.270 nan 0.000 0.433 98 N N 0.151 118.889 118.700 0.063 0.000 2.120 98 N HA -0.166 4.574 4.740 0.000 0.000 0.188 98 N C 1.674 177.208 175.510 0.041 0.000 1.024 98 N CA 0.950 54.036 53.050 0.060 0.000 0.852 98 N CB -0.509 38.052 38.487 0.124 0.000 1.003 98 N HN 0.314 nan 8.380 nan 0.000 0.424 99 Y N 1.271 121.548 120.300 -0.039 0.000 2.145 99 Y HA -0.176 4.374 4.550 0.000 0.000 0.286 99 Y C 2.303 178.238 175.900 0.058 0.000 1.145 99 Y CA 1.115 59.229 58.100 0.023 0.000 1.148 99 Y CB -0.453 37.956 38.460 -0.085 0.000 0.981 99 Y HN -0.022 nan 8.280 nan 0.000 0.507 100 L N 1.267 122.610 121.223 0.199 0.000 1.989 100 L HA -0.241 4.099 4.340 0.000 0.000 0.211 100 L C 2.385 179.262 176.870 0.013 0.000 1.071 100 L CA 2.304 57.221 54.840 0.128 0.000 0.749 100 L CB -1.037 41.081 42.059 0.098 0.000 0.890 100 L HN 0.261 nan 8.230 nan 0.000 0.431 101 K N -1.779 118.608 120.400 -0.021 0.000 2.147 101 K HA -0.145 4.175 4.320 0.000 0.000 0.205 101 K C 1.752 178.265 176.600 -0.145 0.000 1.049 101 K CA 1.734 57.985 56.287 -0.061 0.000 0.936 101 K CB -0.056 32.416 32.500 -0.046 0.000 0.722 101 K HN 0.453 nan 8.250 nan 0.000 0.446 102 T N -0.540 113.858 114.554 -0.260 0.000 2.809 102 T HA -0.062 4.288 4.350 0.000 0.000 0.260 102 T C 0.945 175.280 174.700 -0.608 0.000 1.039 102 T CA 1.127 62.924 62.100 -0.505 0.000 1.141 102 T CB -0.143 68.246 68.868 -0.798 0.000 0.869 102 T HN 0.256 nan 8.240 nan 0.000 0.437 103 Y N 0.481 120.609 120.300 -0.286 0.000 2.444 103 Y HA 0.396 4.946 4.550 0.000 0.000 0.249 103 Y C 0.983 176.812 175.900 -0.118 0.000 1.134 103 Y CA -0.959 56.996 58.100 -0.242 0.000 1.261 103 Y CB -0.013 38.197 38.460 -0.417 0.000 1.143 103 Y HN 0.035 nan 8.280 nan 0.000 0.523 104 N N 2.026 120.744 118.700 0.031 0.000 2.740 104 N HA -0.213 4.527 4.740 0.000 0.000 0.248 104 N C -0.966 174.596 175.510 0.085 0.000 1.062 104 N CA 1.150 54.228 53.050 0.046 0.000 0.704 104 N CB -1.070 37.430 38.487 0.023 0.000 0.968 104 N HN 0.575 nan 8.380 nan 0.000 0.547 105 E N -0.332 119.953 120.200 0.142 0.000 2.352 105 E HA 0.199 4.549 4.350 0.000 0.000 0.280 105 E C -1.272 175.475 176.600 0.246 0.000 0.930 105 E CA -0.808 55.693 56.400 0.169 0.000 0.765 105 E CB 1.397 31.203 29.700 0.176 0.000 1.219 105 E HN 0.022 nan 8.360 nan 0.000 0.434 106 D N 1.884 122.372 120.400 0.147 0.000 2.414 106 D HA 0.082 4.722 4.640 0.000 0.000 0.242 106 D C 0.130 176.436 176.300 0.010 0.000 1.129 106 D CA 0.162 54.220 54.000 0.096 0.000 0.885 106 D CB 0.925 41.755 40.800 0.051 0.000 1.198 106 D HN 0.379 nan 8.370 nan 0.000 0.437 107 I N 2.640 123.116 120.570 -0.157 0.000 2.598 107 I HA 0.026 4.196 4.170 0.000 0.000 0.284 107 I C -2.118 173.721 176.117 -0.464 0.000 1.140 107 I CA -1.368 59.523 61.300 -0.682 0.000 1.420 107 I CB 0.680 38.256 38.000 -0.707 0.000 1.387 107 I HN 0.026 nan 8.210 nan 0.000 0.553 108 P HA -0.038 nan 4.420 nan 0.000 0.265 108 P C 0.890 178.040 177.300 -0.250 0.000 1.193 108 P CA -0.208 62.726 63.100 -0.276 0.000 0.765 108 P CB 0.740 32.297 31.700 -0.239 0.000 0.823 109 V N 3.157 122.988 119.914 -0.139 0.000 2.282 109 V HA -0.286 3.834 4.120 0.000 0.000 0.249 109 V C 2.160 178.062 176.094 -0.321 0.000 1.057 109 V CA 2.175 64.393 62.300 -0.137 0.000 1.032 109 V CB -0.997 30.858 31.823 0.054 0.000 0.645 109 V HN 0.709 nan 8.190 nan 0.000 0.447 110 E N -0.113 119.912 120.200 -0.291 0.000 2.077 110 E HA -0.213 4.137 4.350 0.000 0.000 0.193 110 E C 2.212 178.531 176.600 -0.469 0.000 0.989 110 E CA 1.471 57.556 56.400 -0.527 0.000 0.800 110 E CB -0.160 29.397 29.700 -0.238 0.000 0.746 110 E HN 0.620 nan 8.360 nan 0.000 0.452 111 I N 1.198 121.584 120.570 -0.307 0.000 2.208 111 I HA -0.298 3.872 4.170 0.000 0.000 0.245 111 I C 2.596 178.569 176.117 -0.239 0.000 1.097 111 I CA 0.905 62.061 61.300 -0.240 0.000 1.363 111 I CB -0.173 37.681 38.000 -0.242 0.000 1.051 111 I HN 0.253 nan 8.210 nan 0.000 0.413 112 L N -0.110 120.922 121.223 -0.319 0.000 2.056 112 L HA -0.175 4.165 4.340 0.000 0.000 0.207 112 L C 2.492 179.126 176.870 -0.393 0.000 1.078 112 L CA 1.218 55.909 54.840 -0.248 0.000 0.749 112 L CB -0.073 41.823 42.059 -0.270 0.000 0.901 112 L HN -0.027 nan 8.230 nan 0.000 0.433 113 V N 0.254 119.746 119.914 -0.703 0.000 2.343 113 V HA -0.286 3.834 4.120 0.000 0.000 0.247 113 V C 2.743 178.297 176.094 -0.900 0.000 1.051 113 V CA 2.157 63.821 62.300 -1.060 0.000 1.036 113 V CB -0.805 30.125 31.823 -1.488 0.000 0.654 113 V HN 0.521 nan 8.190 nan 0.000 0.451 114 R N 0.123 120.094 120.500 -0.883 0.000 2.096 114 R HA -0.223 4.117 4.340 0.000 0.000 0.235 114 R C 2.443 178.570 176.300 -0.289 0.000 1.127 114 R CA 1.822 57.532 56.100 -0.650 0.000 0.968 114 R CB -0.203 29.887 30.300 -0.350 0.000 0.861 114 R HN 0.348 nan 8.270 nan 0.000 0.440 115 R N 0.997 121.356 120.500 -0.235 0.000 2.066 115 R HA -0.034 4.306 4.340 0.000 0.000 0.232 115 R C 2.228 178.439 176.300 -0.148 0.000 1.131 115 R CA 1.466 57.462 56.100 -0.174 0.000 0.955 115 R CB -0.972 29.202 30.300 -0.210 0.000 0.851 115 R HN 0.324 nan 8.270 nan 0.000 0.432 116 L N 0.029 121.157 121.223 -0.159 0.000 2.046 116 L HA -0.170 4.170 4.340 0.000 0.000 0.208 116 L C 2.059 178.909 176.870 -0.034 0.000 1.077 116 L CA 1.838 56.619 54.840 -0.098 0.000 0.747 116 L CB -0.278 41.728 42.059 -0.088 0.000 0.896 116 L HN 0.277 nan 8.230 nan 0.000 0.432 117 S N -0.597 115.071 115.700 -0.053 0.000 2.402 117 S HA -0.173 4.297 4.470 0.000 0.000 0.229 117 S C 1.420 176.064 174.600 0.074 0.000 1.021 117 S CA 1.171 59.405 58.200 0.056 0.000 0.974 117 S CB -0.256 63.000 63.200 0.092 0.000 0.800 117 S HN 0.452 nan 8.310 nan 0.000 0.484 118 D N 1.563 121.980 120.400 0.029 0.000 2.144 118 D HA 0.018 4.658 4.640 0.000 0.000 0.200 118 D C 1.802 178.148 176.300 0.076 0.000 0.978 118 D CA 0.648 54.680 54.000 0.052 0.000 0.833 118 D CB -0.249 40.561 40.800 0.017 0.000 0.961 118 D HN 0.333 nan 8.370 nan 0.000 0.470 119 I N 0.714 121.320 120.570 0.060 0.000 2.226 119 I HA -0.244 3.927 4.170 0.000 0.000 0.245 119 I C 2.181 178.436 176.117 0.230 0.000 1.100 119 I CA 1.035 62.410 61.300 0.125 0.000 1.374 119 I CB -0.223 37.806 38.000 0.049 0.000 1.057 119 I HN -0.004 nan 8.210 nan 0.000 0.413 120 K N 0.331 120.819 120.400 0.146 0.000 2.026 120 K HA -0.234 4.086 4.320 0.000 0.000 0.208 120 K C 2.201 178.931 176.600 0.217 0.000 1.048 120 K CA 1.160 57.566 56.287 0.198 0.000 0.929 120 K CB -0.269 32.313 32.500 0.136 0.000 0.713 120 K HN 0.236 nan 8.250 nan 0.000 0.439 121 Q N 0.791 120.677 119.800 0.144 0.000 2.181 121 Q HA -0.156 4.184 4.340 0.000 0.000 0.205 121 Q C 1.988 178.007 176.000 0.033 0.000 0.980 121 Q CA 2.000 57.857 55.803 0.090 0.000 0.862 121 Q CB -0.378 28.408 28.738 0.080 0.000 0.905 121 Q HN 0.425 nan 8.270 nan 0.000 0.429 122 G N -0.455 108.377 108.800 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 0.969 175.643 174.900 -0.377 0.000 1.168 122 G CA 0.833 45.829 45.100 -0.172 0.000 0.771 122 G HN 0.422 nan 8.290 nan 0.000 0.551 123 Y N 1.050 121.275 120.300 -0.125 0.000 2.651 123 Y HA -0.004 4.546 4.550 0.000 0.000 0.296 123 Y C 2.977 178.792 175.900 -0.142 0.000 1.150 123 Y CA 1.295 59.333 58.100 -0.105 0.000 1.348 123 Y CB -0.209 38.258 38.460 0.012 0.000 0.983 123 Y HN 0.136 nan 8.280 nan 0.000 0.555 124 T N -1.524 113.001 114.554 -0.047 0.000 3.051 124 T HA -0.066 4.284 4.350 0.000 0.000 0.255 124 T C 1.711 176.304 174.700 -0.178 0.000 1.085 124 T CA 0.821 62.870 62.100 -0.086 0.000 1.109 124 T CB 0.167 69.010 68.868 -0.042 0.000 0.921 124 T HN 0.364 nan 8.240 nan 0.000 0.488 125 Q N -0.089 119.553 119.800 -0.264 0.000 2.280 125 Q HA 0.111 4.451 4.340 0.000 0.000 0.244 125 Q C -0.329 175.587 176.000 -0.139 0.000 0.847 125 Q CA -0.035 55.645 55.803 -0.206 0.000 0.945 125 Q CB 0.594 29.266 28.738 -0.109 0.000 1.115 125 Q HN 0.738 nan 8.270 nan 0.000 0.513 126 H N -5.125 113.895 119.070 -0.083 0.000 3.014 126 H HA 0.596 5.152 4.556 0.000 0.000 0.337 126 H C 0.320 175.568 175.328 -0.133 0.000 1.320 126 H CA -0.318 55.676 56.048 -0.090 0.000 1.128 126 H CB 0.890 30.606 29.762 -0.076 0.000 1.862 126 H HN 0.019 nan 8.280 nan 0.000 0.536 127 G N -0.746 108.103 108.800 0.082 0.000 2.254 127 G HA2 0.056 4.016 3.960 0.000 0.000 0.225 127 G HA3 0.056 4.016 3.960 0.000 0.000 0.225 127 G C 1.321 176.197 174.900 -0.040 0.000 1.003 127 G CA 0.801 45.896 45.100 -0.009 0.000 0.622 127 G HN 2.036 nan 8.290 nan 0.000 0.507 128 G N -0.289 108.488 108.800 -0.038 0.000 2.179 128 G HA2 -0.170 3.790 3.960 0.000 0.000 0.257 128 G HA3 -0.170 3.790 3.960 0.000 0.000 0.257 128 G C 0.295 175.186 174.900 -0.016 0.000 1.010 128 G CA 1.064 46.151 45.100 -0.022 0.000 0.736 128 G HN 1.444 nan 8.290 nan 0.000 0.513 129 L N -0.552 120.657 121.223 -0.023 0.000 2.322 129 L HA 0.637 4.977 4.340 0.000 0.000 0.269 129 L C 1.267 178.164 176.870 0.045 0.000 1.012 129 L CA -1.510 53.342 54.840 0.019 0.000 0.815 129 L CB 1.290 43.383 42.059 0.057 0.000 1.295 129 L HN 0.393 nan 8.230 nan 0.000 0.438 130 R N 0.731 121.237 120.500 0.009 0.000 2.643 130 R HA 0.366 4.706 4.340 0.000 0.000 0.270 130 R C -2.605 173.656 176.300 -0.066 0.000 1.061 130 R CA -1.165 54.923 56.100 -0.021 0.000 1.107 130 R CB -0.284 29.987 30.300 -0.047 0.000 0.999 130 R HN 0.230 nan 8.270 nan 0.000 0.460 131 P HA 0.118 nan 4.420 nan 0.000 0.277 131 P C -0.958 176.192 177.300 -0.249 0.000 1.271 131 P CA -0.473 62.579 63.100 -0.081 0.000 0.795 131 P CB 0.322 32.042 31.700 0.033 0.000 1.101 132 F N -0.585 119.263 119.950 -0.170 0.000 2.427 132 F HA 0.362 4.889 4.527 0.000 0.000 0.352 132 F C 1.688 177.417 175.800 -0.117 0.000 1.100 132 F CA 0.102 57.999 58.000 -0.171 0.000 1.191 132 F CB 0.021 38.895 39.000 -0.211 0.000 1.128 132 F HN 0.245 nan 8.300 nan 0.000 0.533 133 G N 3.426 112.249 108.800 0.039 0.000 3.316 133 G HA2 0.437 4.397 3.960 0.000 0.000 0.255 133 G HA3 0.437 4.397 3.960 0.000 0.000 0.255 133 G C -0.752 174.121 174.900 -0.046 0.000 0.880 133 G CA -0.064 45.037 45.100 0.002 0.000 1.956 133 G HN 0.432 nan 8.290 nan 0.000 0.634 134 V N -0.169 119.694 119.914 -0.086 0.000 2.971 134 V HA 0.672 4.792 4.120 0.000 0.000 0.309 134 V C -0.350 175.553 176.094 -0.319 0.000 1.130 134 V CA -0.791 61.347 62.300 -0.269 0.000 0.964 134 V CB 2.448 34.002 31.823 -0.449 0.000 1.029 134 V HN 0.301 nan 8.190 nan 0.000 0.427 135 S N 2.367 117.820 115.700 -0.411 0.000 2.557 135 S HA 0.798 5.268 4.470 0.000 0.000 0.291 135 S C -1.213 173.140 174.600 -0.412 0.000 1.116 135 S CA -0.345 57.682 58.200 -0.287 0.000 0.992 135 S CB 1.155 64.270 63.200 -0.140 0.000 1.028 135 S HN 0.463 nan 8.310 nan 0.000 0.484 136 F N 2.166 122.031 119.950 -0.143 0.000 2.507 136 F HA 0.621 5.148 4.527 0.000 0.000 0.327 136 F C 0.135 175.743 175.800 -0.319 0.000 1.068 136 F CA -0.933 56.863 58.000 -0.341 0.000 0.965 136 F CB 1.236 39.793 39.000 -0.739 0.000 1.192 136 F HN 0.270 nan 8.300 nan 0.000 0.476 137 I N 2.936 123.451 120.570 -0.091 0.000 2.389 137 I HA 0.254 4.424 4.170 0.000 0.000 0.288 137 I C -1.346 174.729 176.117 -0.070 0.000 0.999 137 I CA -0.800 60.488 61.300 -0.020 0.000 1.129 137 I CB 1.358 39.343 38.000 -0.025 0.000 1.288 137 I HN 0.469 nan 8.210 nan 0.000 0.444 138 Y N 4.761 125.167 120.300 0.176 0.000 2.328 138 Y HA 0.611 5.161 4.550 0.000 0.000 0.337 138 Y C 0.441 176.433 175.900 0.153 0.000 1.008 138 Y CA -0.822 57.363 58.100 0.142 0.000 1.129 138 Y CB 1.607 40.156 38.460 0.148 0.000 1.185 138 Y HN 0.567 nan 8.280 nan 0.000 0.476 139 A N 2.770 125.735 122.820 0.241 0.000 2.285 139 A HA 0.859 5.179 4.320 0.000 0.000 0.310 139 A C 0.057 177.765 177.584 0.207 0.000 1.266 139 A CA -0.060 52.091 52.037 0.189 0.000 0.832 139 A CB 0.288 19.350 19.000 0.103 0.000 1.163 139 A HN 0.902 nan 8.150 nan 0.000 0.499 140 G N 0.030 108.976 108.800 0.243 0.000 2.687 140 G HA2 0.584 4.544 3.960 0.000 0.000 0.291 140 G HA3 0.584 4.544 3.960 0.000 0.000 0.291 140 G C -1.979 173.087 174.900 0.276 0.000 1.420 140 G CA -0.498 44.741 45.100 0.232 0.000 0.796 140 G HN 1.035 nan 8.290 nan 0.000 0.485 141 Y N 0.759 121.103 120.300 0.073 0.000 2.504 141 Y HA 0.574 5.124 4.550 0.000 0.000 0.344 141 Y C -1.479 174.398 175.900 -0.037 0.000 1.023 141 Y CA -0.857 57.228 58.100 -0.026 0.000 1.020 141 Y CB 2.278 40.652 38.460 -0.143 0.000 1.282 141 Y HN 0.925 nan 8.280 nan 0.000 0.454 142 D N 1.606 121.536 120.400 -0.784 0.000 2.596 142 D HA 0.193 4.833 4.640 0.000 0.000 0.262 142 D C -0.707 175.145 176.300 -0.747 0.000 1.210 142 D CA -0.627 53.087 54.000 -0.477 0.000 0.873 142 D CB 1.037 41.706 40.800 -0.218 0.000 1.408 142 D HN 0.435 nan 8.370 nan 0.000 0.441 143 D N -0.624 119.581 120.400 -0.326 0.000 2.319 143 D HA -0.052 4.588 4.640 0.000 0.000 0.230 143 D C 0.832 176.991 176.300 -0.235 0.000 1.094 143 D CA -0.041 53.823 54.000 -0.226 0.000 0.856 143 D CB 0.016 40.781 40.800 -0.058 0.000 0.915 143 D HN 0.470 nan 8.370 nan 0.000 0.517 144 R N -0.435 119.881 120.500 -0.307 0.000 2.437 144 R HA 0.341 4.681 4.340 0.000 0.000 0.257 144 R C 0.478 176.476 176.300 -0.503 0.000 0.927 144 R CA 0.214 56.067 56.100 -0.411 0.000 1.078 144 R CB 0.538 30.530 30.300 -0.513 0.000 1.161 144 R HN 0.217 nan 8.270 nan 0.000 0.529 145 G N -0.612 107.987 108.800 -0.335 0.000 2.635 145 G HA2 0.104 4.064 3.960 0.000 0.000 0.194 145 G HA3 0.104 4.064 3.960 0.000 0.000 0.194 145 G C -1.557 173.113 174.900 -0.383 0.000 1.198 145 G CA -0.731 44.005 45.100 -0.605 0.000 0.972 145 G HN 0.039 nan 8.290 nan 0.000 0.520 146 Y N 1.923 122.308 120.300 0.142 0.000 2.620 146 Y HA 0.460 5.010 4.550 0.000 0.000 0.330 146 Y C 0.989 176.928 175.900 0.064 0.000 1.186 146 Y CA 0.598 58.806 58.100 0.180 0.000 1.467 146 Y CB 0.533 39.111 38.460 0.197 0.000 1.262 146 Y HN 0.263 nan 8.280 nan 0.000 0.550 147 Q N 2.371 122.296 119.800 0.209 0.000 2.389 147 Q HA 0.661 5.001 4.340 0.000 0.000 0.277 147 Q C -1.861 174.144 176.000 0.008 0.000 1.082 147 Q CA -1.225 54.588 55.803 0.017 0.000 0.810 147 Q CB 2.973 31.724 28.738 0.023 0.000 1.374 147 Q HN 0.503 nan 8.270 nan 0.000 0.422 148 L N 1.889 122.998 121.223 -0.190 0.000 2.409 148 L HA 0.571 4.911 4.340 0.000 0.000 0.272 148 L C -1.941 174.835 176.870 -0.156 0.000 0.980 148 L CA -0.203 54.616 54.840 -0.034 0.000 0.826 148 L CB 1.289 43.368 42.059 0.034 0.000 1.268 148 L HN 0.597 nan 8.230 nan 0.000 0.407 149 Y N 1.641 122.127 120.300 0.310 0.000 2.662 149 Y HA 0.813 5.363 4.550 0.000 0.000 0.335 149 Y C 0.074 176.290 175.900 0.527 0.000 1.066 149 Y CA -0.805 57.538 58.100 0.404 0.000 1.116 149 Y CB 2.557 41.174 38.460 0.261 0.000 1.308 149 Y HN 0.444 nan 8.280 nan 0.000 0.502 150 T N 1.209 116.221 114.554 0.763 0.000 3.041 150 T HA 0.569 4.920 4.350 0.000 0.000 0.321 150 T C -1.653 173.388 174.700 0.569 0.000 1.184 150 T CA -0.796 61.634 62.100 0.551 0.000 1.050 150 T CB 0.684 69.765 68.868 0.354 0.000 1.159 150 T HN 0.711 nan 8.240 nan 0.000 0.469 151 S N 3.221 119.221 115.700 0.499 0.000 2.541 151 S HA 0.841 5.311 4.470 0.000 0.000 0.280 151 S C -0.735 174.015 174.600 0.251 0.000 1.112 151 S CA -0.983 57.478 58.200 0.434 0.000 0.925 151 S CB 1.559 65.088 63.200 0.548 0.000 1.067 151 S HN 0.870 nan 8.310 nan 0.000 0.479 152 N N 0.408 119.220 118.700 0.185 0.000 2.577 152 N HA 0.662 5.402 4.740 0.000 0.000 0.285 152 N C -2.687 172.877 175.510 0.090 0.000 1.309 152 N CA -2.227 50.877 53.050 0.090 0.000 0.798 152 N CB 0.150 38.678 38.487 0.069 0.000 1.463 152 N HN 0.220 nan 8.380 nan 0.000 0.518 153 P HA -0.268 nan 4.420 nan 0.000 0.218 153 P C 1.003 178.355 177.300 0.086 0.000 1.150 153 P CA 2.120 65.263 63.100 0.072 0.000 0.841 153 P CB 0.001 31.729 31.700 0.047 0.000 0.784 154 S N -2.144 113.601 115.700 0.075 0.000 2.402 154 S HA 0.051 4.521 4.470 0.000 0.000 0.229 154 S C 1.740 176.396 174.600 0.093 0.000 1.021 154 S CA 1.116 59.358 58.200 0.069 0.000 0.974 154 S CB -1.247 61.989 63.200 0.060 0.000 0.800 154 S HN 0.316 nan 8.310 nan 0.000 0.484 155 G N 1.138 110.013 108.800 0.125 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 -0.224 174.788 174.900 0.187 0.000 0.993 155 G CA -0.024 45.166 45.100 0.151 0.000 0.661 155 G HN 0.698 nan 8.290 nan 0.000 0.518 156 N N -0.120 118.683 118.700 0.171 0.000 2.509 156 N HA 0.679 5.419 4.740 0.000 0.000 0.287 156 N C -0.311 175.359 175.510 0.267 0.000 1.121 156 N CA -0.583 52.559 53.050 0.155 0.000 0.977 156 N CB 0.747 39.288 38.487 0.090 0.000 1.167 156 N HN 0.505 nan 8.380 nan 0.000 0.476 157 Y N -0.854 119.515 120.300 0.114 0.000 2.562 157 Y HA 0.619 5.169 4.550 0.000 0.000 0.345 157 Y C -1.180 174.822 175.900 0.170 0.000 1.045 157 Y CA -0.887 57.316 58.100 0.171 0.000 1.028 157 Y CB 1.242 39.764 38.460 0.102 0.000 1.297 157 Y HN 0.427 nan 8.280 nan 0.000 0.463 158 T N -0.515 114.255 114.554 0.361 0.000 2.843 158 T HA 0.768 5.118 4.350 0.000 0.000 0.302 158 T C -0.333 174.421 174.700 0.090 0.000 1.232 158 T CA -0.533 61.624 62.100 0.094 0.000 1.009 158 T CB 1.346 70.168 68.868 -0.077 0.000 1.254 158 T HN 1.302 nan 8.240 nan 0.000 0.504 159 G N -0.440 108.144 108.800 -0.360 0.000 2.389 159 G HA2 0.621 4.581 3.960 0.000 0.000 0.317 159 G HA3 0.621 4.581 3.960 0.000 0.000 0.317 159 G C -1.735 172.654 174.900 -0.853 0.000 1.137 159 G CA -0.927 43.855 45.100 -0.530 0.000 0.870 159 G HN 0.670 nan 8.290 nan 0.000 0.496 160 W N -0.132 121.043 121.300 -0.210 0.000 3.062 160 W HA 0.512 5.171 4.660 -0.000 0.000 0.336 160 W C 0.787 177.186 176.519 -0.200 0.000 1.224 160 W CA -0.896 56.346 57.345 -0.171 0.000 1.159 160 W CB 2.137 31.517 29.460 -0.134 0.000 1.454 160 W HN 0.468 nan 8.180 nan 0.000 0.569 161 K N 1.072 121.479 120.400 0.011 0.000 2.242 161 K HA 0.533 4.853 4.320 0.000 0.000 0.200 161 K C 0.255 176.646 176.600 -0.347 0.000 1.050 161 K CA 0.591 56.767 56.287 -0.186 0.000 0.981 161 K CB 0.660 32.966 32.500 -0.324 0.000 0.795 161 K HN 0.316 nan 8.250 nan 0.000 0.477 162 A N 1.103 123.759 122.820 -0.273 0.000 2.566 162 A HA 0.694 5.014 4.320 0.000 0.000 0.297 162 A C -1.640 175.827 177.584 -0.195 0.000 1.059 162 A CA -0.609 51.269 52.037 -0.265 0.000 0.691 162 A CB 1.158 19.895 19.000 -0.438 0.000 1.282 162 A HN 0.135 nan 8.150 nan 0.000 0.401 163 I N 0.651 121.076 120.570 -0.242 0.000 3.099 163 I HA 0.713 4.883 4.170 0.000 0.000 0.308 163 I C -0.768 175.165 176.117 -0.307 0.000 1.405 163 I CA 0.286 61.334 61.300 -0.420 0.000 0.953 163 I CB 2.242 39.745 38.000 -0.828 0.000 1.324 163 I HN 1.251 nan 8.210 nan 0.000 0.495 164 S N 2.921 118.422 115.700 -0.332 0.000 2.579 164 S HA 0.928 5.398 4.470 0.000 0.000 0.272 164 S C -1.171 173.297 174.600 -0.220 0.000 1.141 164 S CA -0.336 57.729 58.200 -0.224 0.000 0.843 164 S CB 1.576 64.672 63.200 -0.173 0.000 1.122 164 S HN 1.398 nan 8.310 nan 0.000 0.468 165 V N -1.876 117.942 119.914 -0.160 0.000 3.049 165 V HA 1.031 5.151 4.120 0.000 0.000 0.309 165 V C 0.523 176.550 176.094 -0.112 0.000 1.148 165 V CA 0.168 62.386 62.300 -0.137 0.000 0.990 165 V CB 0.666 32.416 31.823 -0.122 0.000 1.039 165 V HN 2.461 nan 8.190 nan 0.000 0.430 166 G N 1.222 109.959 108.800 -0.105 0.000 2.445 166 G HA2 0.408 4.368 3.960 0.000 0.000 0.212 166 G HA3 0.408 4.368 3.960 0.000 0.000 0.212 166 G C 0.231 175.075 174.900 -0.093 0.000 1.217 166 G CA -0.132 44.913 45.100 -0.091 0.000 1.002 166 G HN 2.399 nan 8.290 nan 0.000 0.574 167 A N 0.017 122.793 122.820 -0.073 0.000 2.425 167 A HA 0.533 4.853 4.320 0.000 0.000 0.242 167 A C 1.153 178.701 177.584 -0.060 0.000 1.077 167 A CA 0.993 52.990 52.037 -0.065 0.000 0.781 167 A CB -0.249 18.734 19.000 -0.028 0.000 1.020 167 A HN 1.931 nan 8.150 nan 0.000 0.494 168 N N 0.651 119.318 118.700 -0.055 0.000 2.707 168 N HA -0.193 4.547 4.740 0.000 0.000 0.253 168 N C 0.958 176.433 175.510 -0.059 0.000 0.998 168 N CA 1.330 54.352 53.050 -0.047 0.000 0.751 168 N CB -1.789 36.679 38.487 -0.031 0.000 0.920 168 N HN 0.986 nan 8.380 nan 0.000 0.539 169 T N -4.733 109.776 114.554 -0.076 0.000 2.904 169 T HA -0.072 4.278 4.350 0.000 0.000 0.267 169 T C 1.837 176.486 174.700 -0.085 0.000 1.059 169 T CA 1.282 63.325 62.100 -0.095 0.000 1.137 169 T CB 0.008 68.805 68.868 -0.118 0.000 0.879 169 T HN 0.276 nan 8.240 nan 0.000 0.467 170 S N 1.559 117.220 115.700 -0.065 0.000 2.356 170 S HA -0.020 4.450 4.470 0.000 0.000 0.223 170 S C 2.468 177.044 174.600 -0.040 0.000 1.032 170 S CA 1.322 59.493 58.200 -0.049 0.000 1.005 170 S CB -0.929 62.250 63.200 -0.035 0.000 0.867 170 S HN 0.709 nan 8.310 nan 0.000 0.449 171 A N 1.231 124.029 122.820 -0.035 0.000 1.902 171 A HA 0.200 4.520 4.320 0.000 0.000 0.217 171 A C 2.441 180.006 177.584 -0.031 0.000 1.181 171 A CA 1.872 53.894 52.037 -0.026 0.000 0.623 171 A CB -1.341 17.646 19.000 -0.021 0.000 0.818 171 A HN 0.724 nan 8.150 nan 0.000 0.443 172 A N -1.347 121.446 122.820 -0.045 0.000 1.902 172 A HA -0.172 4.148 4.320 0.000 0.000 0.217 172 A C 2.148 179.696 177.584 -0.060 0.000 1.181 172 A CA 2.045 54.051 52.037 -0.052 0.000 0.623 172 A CB -0.482 18.476 19.000 -0.070 0.000 0.818 172 A HN 0.467 nan 8.150 nan 0.000 0.443 173 Q N -0.529 119.224 119.800 -0.078 0.000 2.079 173 Q HA -0.084 4.256 4.340 0.000 0.000 0.200 173 Q C 2.131 178.107 176.000 -0.041 0.000 0.974 173 Q CA 2.256 58.008 55.803 -0.086 0.000 0.840 173 Q CB -0.854 27.820 28.738 -0.107 0.000 0.898 173 Q HN 0.609 nan 8.270 nan 0.000 0.430 174 T N 0.544 115.082 114.554 -0.026 0.000 2.746 174 T HA -0.068 4.282 4.350 0.000 0.000 0.267 174 T C 1.664 176.367 174.700 0.004 0.000 1.039 174 T CA 1.062 63.159 62.100 -0.006 0.000 1.142 174 T CB -0.175 68.691 68.868 -0.005 0.000 0.866 174 T HN 0.208 nan 8.240 nan 0.000 0.444 175 L N 0.269 121.491 121.223 -0.001 0.000 2.093 175 L HA -0.008 4.332 4.340 0.000 0.000 0.208 175 L C 2.412 179.297 176.870 0.024 0.000 1.085 175 L CA 1.021 55.867 54.840 0.010 0.000 0.755 175 L CB -0.554 41.508 42.059 0.004 0.000 0.904 175 L HN 0.260 nan 8.230 nan 0.000 0.435 176 L N -0.642 120.590 121.223 0.014 0.000 2.027 176 L HA -0.211 4.130 4.340 0.000 0.000 0.206 176 L C 2.604 179.519 176.870 0.075 0.000 1.074 176 L CA 1.178 56.039 54.840 0.035 0.000 0.745 176 L CB -0.439 41.606 42.059 -0.023 0.000 0.898 176 L HN 0.320 nan 8.230 nan 0.000 0.433 177 Q N -0.236 119.591 119.800 0.046 0.000 2.437 177 Q HA -0.208 4.132 4.340 0.000 0.000 0.210 177 Q C 2.143 178.192 176.000 0.082 0.000 0.972 177 Q CA 1.039 56.884 55.803 0.070 0.000 0.903 177 Q CB 0.119 28.884 28.738 0.045 0.000 0.967 177 Q HN 0.486 nan 8.270 nan 0.000 0.486 178 M N -0.542 119.097 119.600 0.066 0.000 2.299 178 M HA -0.062 4.418 4.480 0.000 0.000 0.264 178 M C 0.184 176.520 176.300 0.061 0.000 1.095 178 M CA 1.262 56.594 55.300 0.054 0.000 1.165 178 M CB 0.594 33.215 32.600 0.036 0.000 1.349 178 M HN 0.057 nan 8.290 nan 0.000 0.446 179 D N -0.867 119.578 120.400 0.075 0.000 2.395 179 D HA 0.055 4.695 4.640 0.000 0.000 0.213 179 D C -0.516 175.833 176.300 0.081 0.000 1.110 179 D CA -0.011 54.026 54.000 0.062 0.000 0.835 179 D CB 0.024 40.852 40.800 0.047 0.000 0.965 179 D HN 0.279 nan 8.370 nan 0.000 0.505 180 Y N 3.078 123.385 120.300 0.012 0.000 2.346 180 Y HA 0.202 4.752 4.550 0.000 0.000 0.330 180 Y C 0.117 176.026 175.900 0.016 0.000 1.178 180 Y CA -0.459 57.650 58.100 0.015 0.000 1.331 180 Y CB 0.595 39.067 38.460 0.020 0.000 1.253 180 Y HN -0.222 nan 8.280 nan 0.000 0.529 181 K N 3.476 123.376 120.400 -0.834 0.000 2.535 181 K HA 0.303 4.623 4.320 0.000 0.000 0.250 181 K C -0.487 175.697 176.600 -0.693 0.000 0.948 181 K CA -0.840 55.129 56.287 -0.529 0.000 0.796 181 K CB 1.817 34.164 32.500 -0.255 0.000 1.216 181 K HN 0.435 nan 8.250 nan 0.000 0.432 182 D N 2.239 122.434 120.400 -0.342 0.000 2.218 182 D HA -0.251 4.389 4.640 0.000 0.000 0.194 182 D C 0.694 176.920 176.300 -0.122 0.000 1.007 182 D CA 2.425 56.346 54.000 -0.132 0.000 0.879 182 D CB -0.088 40.713 40.800 0.002 0.000 0.918 182 D HN 0.878 nan 8.370 nan 0.000 0.449 183 D N -1.158 119.164 120.400 -0.130 0.000 2.325 183 D HA 0.026 4.666 4.640 0.000 0.000 0.234 183 D C 0.819 177.060 176.300 -0.098 0.000 1.122 183 D CA -0.178 53.775 54.000 -0.079 0.000 0.850 183 D CB -0.312 40.458 40.800 -0.050 0.000 0.921 183 D HN 0.130 nan 8.370 nan 0.000 0.513 184 M N 0.248 119.743 119.600 -0.175 0.000 2.206 184 M HA 0.033 4.514 4.480 0.000 0.000 0.288 184 M C 0.641 176.904 176.300 -0.062 0.000 1.126 184 M CA 0.476 55.692 55.300 -0.142 0.000 1.152 184 M CB 0.502 32.980 32.600 -0.204 0.000 1.383 184 M HN -0.063 nan 8.290 nan 0.000 0.437 185 K N 0.408 120.786 120.400 -0.037 0.000 2.385 185 K HA 0.294 4.614 4.320 0.000 0.000 0.248 185 K C 0.304 176.903 176.600 -0.003 0.000 0.955 185 K CA -0.439 55.838 56.287 -0.015 0.000 0.816 185 K CB 1.859 34.355 32.500 -0.006 0.000 1.250 185 K HN 0.517 nan 8.250 nan 0.000 0.434 186 V N 2.613 122.523 119.914 -0.006 0.000 2.250 186 V HA -0.346 3.774 4.120 0.000 0.000 0.253 186 V C 1.299 177.423 176.094 0.051 0.000 1.065 186 V CA 2.626 64.933 62.300 0.011 0.000 1.039 186 V CB -0.446 31.385 31.823 0.013 0.000 0.647 186 V HN 0.768 nan 8.190 nan 0.000 0.446 187 D N -0.408 120.023 120.400 0.050 0.000 2.149 187 D HA -0.154 4.486 4.640 0.000 0.000 0.198 187 D C 1.880 178.209 176.300 0.049 0.000 0.990 187 D CA 1.393 55.428 54.000 0.059 0.000 0.839 187 D CB -0.318 40.508 40.800 0.043 0.000 0.948 187 D HN 0.494 nan 8.370 nan 0.000 0.460 188 D N 0.097 120.515 120.400 0.030 0.000 2.084 188 D HA -0.084 4.556 4.640 0.000 0.000 0.196 188 D C 2.080 178.405 176.300 0.043 0.000 0.985 188 D CA 1.390 55.403 54.000 0.022 0.000 0.826 188 D CB -0.557 40.239 40.800 -0.006 0.000 0.978 188 D HN 0.172 nan 8.370 nan 0.000 0.456 189 A N 0.981 123.833 122.820 0.053 0.000 1.908 189 A HA -0.161 4.159 4.320 0.000 0.000 0.218 189 A C 2.386 180.030 177.584 0.101 0.000 1.181 189 A CA 0.986 53.071 52.037 0.081 0.000 0.627 189 A CB -0.797 18.249 19.000 0.077 0.000 0.818 189 A HN 0.207 nan 8.150 nan 0.000 0.445 190 I N -0.796 119.849 120.570 0.124 0.000 2.208 190 I HA -0.286 3.884 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 2.006 63.438 61.300 0.220 0.000 1.363 190 I CB -0.469 37.652 38.000 0.203 0.000 1.051 190 I HN 0.541 nan 8.210 nan 0.000 0.413 191 E N 1.202 121.458 120.200 0.092 0.000 2.072 191 E HA -0.214 4.136 4.350 0.000 0.000 0.191 191 E C 2.429 179.068 176.600 0.065 0.000 0.985 191 E CA 0.816 57.250 56.400 0.057 0.000 0.801 191 E CB 0.045 29.765 29.700 0.035 0.000 0.750 191 E HN 0.411 nan 8.360 nan 0.000 0.452 192 L N 0.375 121.640 121.223 0.070 0.000 2.012 192 L HA -0.220 4.120 4.340 0.000 0.000 0.210 192 L C 2.484 179.396 176.870 0.070 0.000 1.073 192 L CA 1.504 56.385 54.840 0.067 0.000 0.748 192 L CB -0.469 41.641 42.059 0.085 0.000 0.891 192 L HN 0.241 nan 8.230 nan 0.000 0.431 193 A N 0.088 122.961 122.820 0.088 0.000 1.873 193 A HA -0.259 4.061 4.320 0.000 0.000 0.218 193 A C 2.145 179.792 177.584 0.105 0.000 1.193 193 A CA 1.947 54.031 52.037 0.078 0.000 0.629 193 A CB -0.919 18.128 19.000 0.078 0.000 0.826 193 A HN 0.498 nan 8.150 nan 0.000 0.447 194 L N -0.931 120.381 121.223 0.149 0.000 2.083 194 L HA -0.195 4.145 4.340 0.000 0.000 0.209 194 L C 2.571 179.475 176.870 0.056 0.000 1.083 194 L CA 1.334 56.238 54.840 0.107 0.000 0.752 194 L CB -0.459 41.629 42.059 0.049 0.000 0.899 194 L HN 0.287 nan 8.230 nan 0.000 0.433 195 K N -0.348 120.080 120.400 0.046 0.000 2.057 195 K HA -0.084 4.236 4.320 0.000 0.000 0.206 195 K C 2.100 178.715 176.600 0.025 0.000 1.050 195 K CA 1.615 57.920 56.287 0.030 0.000 0.935 195 K CB -0.753 31.763 32.500 0.028 0.000 0.715 195 K HN 0.300 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 -0.077 4.273 4.350 0.000 0.000 0.265 196 T C 2.111 176.815 174.700 0.006 0.000 1.039 196 T CA 1.026 63.133 62.100 0.012 0.000 1.150 196 T CB -0.272 68.598 68.868 0.003 0.000 0.864 196 T HN 0.082 nan 8.240 nan 0.000 0.427 197 L N 0.867 122.099 121.223 0.014 0.000 2.046 197 L HA -0.124 4.216 4.340 0.000 0.000 0.208 197 L C 2.915 179.792 176.870 0.012 0.000 1.077 197 L CA 1.122 55.969 54.840 0.011 0.000 0.747 197 L CB -0.657 41.418 42.059 0.027 0.000 0.896 197 L HN 0.292 nan 8.230 nan 0.000 0.432 198 S N -0.200 115.511 115.700 0.019 0.000 2.402 198 S HA -0.208 4.262 4.470 0.000 0.000 0.233 198 S C 1.831 176.437 174.600 0.010 0.000 1.030 198 S CA 1.520 59.730 58.200 0.016 0.000 1.003 198 S CB -0.034 63.176 63.200 0.018 0.000 0.813 198 S HN 0.375 nan 8.310 nan 0.000 0.477 199 K N 0.590 120.995 120.400 0.008 0.000 2.393 199 K HA 0.089 4.409 4.320 0.000 0.000 0.193 199 K C 0.905 177.505 176.600 0.000 0.000 1.026 199 K CA 0.560 56.850 56.287 0.004 0.000 1.064 199 K CB 0.536 33.038 32.500 0.005 0.000 0.833 199 K HN 0.551 nan 8.250 nan 0.000 0.521 203 D N 0.561 120.962 120.400 0.001 0.000 2.349 203 D HA 0.198 4.838 4.640 0.000 0.000 0.214 203 D C 1.161 177.462 176.300 0.002 0.000 1.063 203 D CA 0.338 54.340 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 0.265 115.965 115.700 0.000 0.000 2.661 204 S HA 0.239 4.709 4.470 0.000 0.000 0.162 204 S C 0.270 174.870 174.600 0.001 0.000 0.788 204 S CA -0.172 58.028 58.200 -0.001 0.000 1.003 204 S CB 0.778 63.976 63.200 -0.003 0.000 0.713 204 S HN 0.074 nan 8.310 nan 0.000 0.519 205 L N 2.836 124.071 121.223 0.020 0.000 2.529 205 L HA 0.440 4.780 4.340 0.000 0.000 0.260 205 L C -0.455 176.439 176.870 0.040 0.000 0.997 205 L CA -0.037 54.817 54.840 0.024 0.000 0.885 205 L CB 0.907 42.981 42.059 0.024 0.000 1.185 205 L HN 0.522 nan 8.230 nan 0.000 0.442 206 T N -0.367 114.212 114.554 0.042 0.000 2.936 206 T HA 0.297 4.647 4.350 0.000 0.000 0.282 206 T C 1.150 175.910 174.700 0.099 0.000 1.003 206 T CA 0.120 62.276 62.100 0.093 0.000 1.005 206 T CB 0.733 69.648 68.868 0.079 0.000 1.097 206 T HN 0.475 nan 8.240 nan 0.000 0.532 207 Y N 0.872 121.171 120.300 -0.002 0.000 2.242 207 Y HA -0.038 4.512 4.550 0.000 0.000 0.291 207 Y C 1.884 177.792 175.900 0.013 0.000 1.137 207 Y CA 1.414 59.515 58.100 0.002 0.000 1.181 207 Y CB -1.220 37.240 38.460 0.001 0.000 0.989 207 Y HN 0.674 nan 8.280 nan 0.000 0.527 208 D N 0.860 120.672 120.400 -0.979 0.000 2.384 208 D HA -0.182 4.458 4.640 0.000 0.000 0.222 208 D C 1.051 177.179 176.300 -0.287 0.000 0.976 208 D CA 0.784 54.343 54.000 -0.736 0.000 0.915 208 D CB -0.382 39.988 40.800 -0.716 0.000 0.896 208 D HN 0.521 nan 8.370 nan 0.000 0.523 209 R N -0.473 119.924 120.500 -0.172 0.000 2.577 209 R HA 0.416 4.756 4.340 0.000 0.000 0.344 209 R C -0.129 176.152 176.300 -0.031 0.000 1.037 209 R CA -0.193 55.858 56.100 -0.081 0.000 1.102 209 R CB 0.839 31.106 30.300 -0.055 0.000 1.313 209 R HN 0.105 nan 8.270 nan 0.000 0.561 210 L N 0.058 121.273 121.223 -0.013 0.000 2.350 210 L HA 0.490 4.830 4.340 0.000 0.000 0.260 210 L C -0.546 176.362 176.870 0.064 0.000 1.015 210 L CA -0.859 54.009 54.840 0.047 0.000 0.821 210 L CB 2.616 44.736 42.059 0.102 0.000 1.370 210 L HN -0.026 nan 8.230 nan 0.000 0.416 211 E N 1.092 121.338 120.200 0.077 0.000 2.293 211 E HA 0.550 4.900 4.350 0.000 0.000 0.270 211 E C -1.809 174.846 176.600 0.091 0.000 0.879 211 E CA -0.570 55.867 56.400 0.061 0.000 0.756 211 E CB 3.244 32.931 29.700 -0.022 0.000 1.208 211 E HN 0.215 nan 8.360 nan 0.000 0.428 212 F N 1.046 120.916 119.950 -0.134 0.000 2.591 212 F HA 0.663 5.190 4.527 0.000 0.000 0.309 212 F C -1.120 174.485 175.800 -0.326 0.000 1.098 212 F CA -0.338 57.458 58.000 -0.339 0.000 0.937 212 F CB 2.041 40.664 39.000 -0.628 0.000 1.250 212 F HN 0.563 nan 8.300 nan 0.000 0.447 213 A N 1.778 124.344 122.820 -0.424 0.000 2.574 213 A HA 0.794 5.114 4.320 0.000 0.000 0.297 213 A C -1.140 176.360 177.584 -0.140 0.000 1.062 213 A CA -0.415 51.549 52.037 -0.122 0.000 0.686 213 A CB 1.639 20.593 19.000 -0.077 0.000 1.285 213 A HN 0.809 nan 8.150 nan 0.000 0.403 214 T N -0.993 113.615 114.554 0.089 0.000 2.912 214 T HA 0.728 5.078 4.350 0.000 0.000 0.299 214 T C -0.831 173.896 174.700 0.046 0.000 1.052 214 T CA -0.402 61.746 62.100 0.080 0.000 0.996 214 T CB 1.083 70.092 68.868 0.235 0.000 1.070 214 T HN 0.533 nan 8.240 nan 0.000 0.465 215 I N 2.897 123.495 120.570 0.047 0.000 2.405 215 I HA 0.430 4.600 4.170 0.000 0.000 0.280 215 I C 0.659 176.863 176.117 0.145 0.000 1.027 215 I CA -0.731 60.626 61.300 0.095 0.000 1.161 215 I CB 0.976 39.082 38.000 0.175 0.000 1.300 215 I HN 0.539 nan 8.210 nan 0.000 0.463 216 R N 2.971 123.555 120.500 0.140 0.000 3.310 216 R HA 0.747 5.087 4.340 0.000 0.000 0.214 216 R C 0.727 177.142 176.300 0.192 0.000 1.680 216 R CA -0.286 55.914 56.100 0.166 0.000 0.927 216 R CB 0.693 31.071 30.300 0.129 0.000 2.186 216 R HN 0.556 nan 8.270 nan 0.000 0.538 217 A N -0.123 122.717 122.820 0.034 0.000 1.975 217 A HA 0.085 4.405 4.320 0.000 0.000 0.197 217 A C 1.057 178.648 177.584 0.010 0.000 1.537 217 A CA 0.193 52.244 52.037 0.024 0.000 0.972 217 A CB -0.177 18.838 19.000 0.026 0.000 1.019 217 A HN 0.695 nan 8.150 nan 0.000 0.488 218 N N 0.418 119.119 118.700 0.002 0.000 2.441 218 N HA 0.074 4.814 4.740 0.000 0.000 0.225 218 N C 0.603 176.101 175.510 -0.019 0.000 1.208 218 N CA 0.662 53.707 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 -0.092 120.091 120.200 -0.028 0.000 3.213 219 E HA -0.360 3.990 4.350 0.000 0.000 0.374 219 E C -1.063 175.505 176.600 -0.054 0.000 1.500 219 E CA 1.691 58.068 56.400 -0.038 0.000 1.497 219 E CB -0.654 29.042 29.700 -0.007 0.000 1.692 219 E HN 0.373 nan 8.360 nan 0.000 0.494 220 Y N 0.543 120.849 120.300 0.009 0.000 2.365 220 Y HA 0.225 4.775 4.550 0.000 0.000 0.324 220 Y C -1.520 174.423 175.900 0.072 0.000 1.330 220 Y CA -0.659 57.463 58.100 0.036 0.000 1.271 220 Y CB 0.669 39.146 38.460 0.028 0.000 1.306 220 Y HN 0.371 nan 8.280 nan 0.000 0.451 221 Q N 5.707 125.284 119.800 -0.372 0.000 2.241 221 Q HA 0.411 4.751 4.340 0.000 0.000 0.254 221 Q C -1.240 174.311 176.000 -0.748 0.000 0.917 221 Q CA -0.941 54.645 55.803 -0.362 0.000 0.919 221 Q CB 2.200 30.861 28.738 -0.129 0.000 1.237 221 Q HN 0.444 nan 8.270 nan 0.000 0.434 222 K N 3.280 123.438 120.400 -0.403 0.000 2.604 222 K HA 0.336 4.656 4.320 0.000 0.000 0.247 222 K C -1.418 175.255 176.600 0.123 0.000 0.956 222 K CA -0.580 55.549 56.287 -0.264 0.000 0.896 222 K CB 0.735 33.120 32.500 -0.191 0.000 1.131 222 K HN 0.524 nan 8.250 nan 0.000 0.440 223 I N 5.682 126.308 120.570 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 0.304 0.000 1.085 223 I CA -0.170 61.242 61.300 0.187 0.000 1.257 223 I CB 0.089 38.130 38.000 0.069 0.000 1.430 223 I HN 0.476 nan 8.210 nan 0.000 0.489 224 F N 5.636 125.629 119.950 0.071 0.000 2.629 224 F HA 0.016 4.543 4.527 0.000 0.000 0.377 224 F C 1.172 177.013 175.800 0.067 0.000 1.101 224 F CA -0.090 57.961 58.000 0.085 0.000 1.301 224 F CB 0.325 39.405 39.000 0.133 0.000 1.062 224 F HN 0.368 nan 8.300 nan 0.000 0.583 225 K N 4.492 125.001 120.400 0.181 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 0.156 0.000 0.999 225 K CA -1.538 54.825 56.287 0.127 0.000 0.924 225 K CB 0.747 33.285 32.500 0.064 0.000 1.028 225 K HN 0.190 nan 8.250 nan 0.000 0.466 226 P HA -0.320 nan 4.420 nan 0.000 0.216 226 P C 1.286 178.712 177.300 0.210 0.000 1.167 226 P CA 1.567 64.816 63.100 0.248 0.000 0.933 226 P CB 0.210 32.054 31.700 0.240 0.000 0.793 227 Q N 0.090 119.943 119.800 0.088 0.000 2.112 227 Q HA -0.229 4.111 4.340 0.000 0.000 0.206 227 Q C 1.972 177.958 176.000 -0.022 0.000 0.987 227 Q CA 1.952 57.739 55.803 -0.025 0.000 0.858 227 Q CB -0.883 27.838 28.738 -0.028 0.000 0.905 227 Q HN 0.368 nan 8.270 nan 0.000 0.420 228 E N -0.398 119.816 120.200 0.024 0.000 2.110 228 E HA -0.164 4.186 4.350 0.000 0.000 0.193 228 E C 2.055 178.721 176.600 0.110 0.000 0.988 228 E CA 1.328 57.739 56.400 0.017 0.000 0.804 228 E CB -0.207 29.461 29.700 -0.054 0.000 0.745 228 E HN 0.467 nan 8.360 nan 0.000 0.458 229 I N 1.233 121.906 120.570 0.170 0.000 2.252 229 I HA -0.245 3.925 4.170 0.000 0.000 0.245 229 I C 2.650 178.787 176.117 0.033 0.000 1.102 229 I CA 0.993 62.362 61.300 0.115 0.000 1.385 229 I CB -0.252 37.850 38.000 0.171 0.000 1.064 229 I HN 0.024 nan 8.210 nan 0.000 0.414 230 K N 1.050 121.449 120.400 -0.002 0.000 2.063 230 K HA -0.239 4.081 4.320 0.000 0.000 0.208 230 K C 1.619 178.145 176.600 -0.123 0.000 1.048 230 K CA 1.980 58.162 56.287 -0.174 0.000 0.928 230 K CB -0.017 32.157 32.500 -0.544 0.000 0.713 230 K HN 0.235 nan 8.250 nan 0.000 0.442 231 D N 0.944 121.289 120.400 -0.091 0.000 2.081 231 D HA -0.209 4.431 4.640 0.000 0.000 0.194 231 D C 1.832 178.099 176.300 -0.054 0.000 0.986 231 D CA 1.303 55.262 54.000 -0.070 0.000 0.837 231 D CB -0.451 40.316 40.800 -0.055 0.000 0.985 231 D HN 0.297 nan 8.370 nan 0.000 0.448 232 I N 0.463 121.008 120.570 -0.043 0.000 2.502 232 I HA -0.259 3.911 4.170 0.000 0.000 0.258 232 I C 1.877 177.939 176.117 -0.092 0.000 1.172 232 I CA 0.848 62.111 61.300 -0.062 0.000 1.430 232 I CB 0.106 38.056 38.000 -0.083 0.000 1.086 232 I HN -0.046 nan 8.210 nan 0.000 0.440 233 L N 0.037 121.209 121.223 -0.085 0.000 2.179 233 L HA -0.069 4.271 4.340 0.000 0.000 0.208 233 L C 2.168 179.013 176.870 -0.042 0.000 1.096 233 L CA 1.375 56.177 54.840 -0.063 0.000 0.779 233 L CB -0.321 41.722 42.059 -0.027 0.000 0.922 233 L HN 0.071 nan 8.230 nan 0.000 0.443 234 V N -0.772 119.115 119.914 -0.045 0.000 2.379 234 V HA -0.156 3.964 4.120 0.000 0.000 0.243 234 V C 2.533 178.609 176.094 -0.030 0.000 1.035 234 V CA 1.091 63.370 62.300 -0.036 0.000 1.035 234 V CB -0.589 31.208 31.823 -0.044 0.000 0.673 234 V HN 0.319 nan 8.190 nan 0.000 0.457 235 K N 1.250 121.630 120.400 -0.032 0.000 2.020 235 K HA -0.196 4.124 4.320 0.000 0.000 0.212 235 K C 2.126 178.715 176.600 -0.019 0.000 1.050 235 K CA 2.205 58.478 56.287 -0.024 0.000 0.929 235 K CB -1.767 30.719 32.500 -0.022 0.000 0.714 235 K HN 0.681 nan 8.250 nan 0.000 0.443 236 T N -1.537 113.003 114.554 -0.025 0.000 3.139 236 T HA 0.101 4.451 4.350 0.000 0.000 0.267 236 T C 1.076 175.769 174.700 -0.012 0.000 1.164 236 T CA 0.730 62.819 62.100 -0.018 0.000 1.075 236 T CB -0.637 68.216 68.868 -0.026 0.000 0.904 236 T HN 0.457 nan 8.240 nan 0.000 0.540 237 G N 1.093 109.885 108.800 -0.013 0.000 2.341 237 G HA2 -0.158 3.802 3.960 0.000 0.000 0.278 237 G HA3 -0.158 3.802 3.960 0.000 0.000 0.278 237 G C 0.322 175.218 174.900 -0.006 0.000 1.111 237 G CA 0.121 45.215 45.100 -0.009 0.000 0.982 237 G HN 0.608 nan 8.290 nan 0.000 0.502 238 I N -0.806 119.759 120.570 -0.008 0.000 4.779 238 I HA 0.050 4.220 4.170 0.000 0.000 0.339 238 I C 1.310 177.427 176.117 0.001 0.000 1.293 238 I CA 0.422 61.721 61.300 -0.001 0.000 1.324 238 I CB -0.183 37.817 38.000 -0.000 0.000 1.424 238 I HN 0.357 nan 8.210 nan 0.000 0.489 239 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