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 1rhi_1_2 DATA FIRST_RESID 8 DATA SEQUENCE GYSDRVQQIT LGNSTITTQE ARNAIVCYAE WPEYLSDNDA SDVNKTSKPD DATA SEQUENCE ISVCRFYTLD SKTWKATSKG WCWKLPDALK DMGVFGQNMF YHSLGRTGYT DATA SEQUENCE IHVQCNATKF HSGCLLVVVI PEHQLASHEG GTVSVKYKYT HPGDRGIDLD DATA SEQUENCE TVEVAGGPTS DAIYNMDGTL LGNLLIFPHQ FINMRTNNTA TIVVPYINSV DATA SEQUENCE PIDSMTRHNN VSLMVVPIAP LNAPTGSSPT LPVTVTIAPM CTEFTGIRSR DATA SEQUENCE SIVPQ 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 8 G C 0.000 174.901 174.900 0.002 0.000 0.946 8 G CA 0.000 45.124 45.100 0.039 0.000 0.502 9 Y N 1.795 122.095 120.300 0.000 0.000 2.426 9 Y HA 0.595 5.145 4.550 -0.000 0.000 0.344 9 Y C 0.963 176.865 175.900 0.003 0.000 1.256 9 Y CA 0.583 58.684 58.100 0.001 0.000 1.451 9 Y CB 1.319 39.779 38.460 0.001 0.000 1.342 9 Y HN 0.099 nan 8.280 nan 0.000 0.600 10 S N -0.087 115.701 115.700 0.146 0.000 2.599 10 S HA 0.237 4.707 4.470 -0.000 0.000 0.294 10 S C 0.276 174.927 174.600 0.086 0.000 1.094 10 S CA -0.763 57.489 58.200 0.086 0.000 0.931 10 S CB 1.304 64.529 63.200 0.042 0.000 1.093 10 S HN 0.710 nan 8.310 nan 0.000 0.488 11 D N 1.049 121.487 120.400 0.063 0.000 2.347 11 D HA 0.124 4.764 4.640 -0.000 0.000 0.215 11 D C 1.707 178.039 176.300 0.052 0.000 0.976 11 D CA 0.806 54.839 54.000 0.056 0.000 0.884 11 D CB 0.240 41.067 40.800 0.045 0.000 0.915 11 D HN 0.478 nan 8.370 nan 0.000 0.526 12 R N -0.838 119.690 120.500 0.047 0.000 2.105 12 R HA 0.156 4.496 4.340 -0.000 0.000 0.214 12 R C 0.342 176.665 176.300 0.040 0.000 1.091 12 R CA 0.253 56.377 56.100 0.040 0.000 1.007 12 R CB 0.553 30.870 30.300 0.029 0.000 0.912 12 R HN -0.041 nan 8.270 nan 0.000 0.450 13 V N 2.083 122.020 119.914 0.038 0.000 2.432 13 V HA 0.224 4.344 4.120 -0.000 0.000 0.275 13 V C -0.277 175.846 176.094 0.048 0.000 1.043 13 V CA -0.154 62.166 62.300 0.032 0.000 0.925 13 V CB 1.272 33.103 31.823 0.013 0.000 0.985 13 V HN 0.237 nan 8.190 nan 0.000 0.466 14 Q N 3.031 122.852 119.800 0.035 0.000 2.462 14 Q HA 0.568 4.908 4.340 -0.000 0.000 0.285 14 Q C -1.272 174.729 176.000 0.002 0.000 1.035 14 Q CA -0.697 55.127 55.803 0.035 0.000 0.799 14 Q CB 3.163 31.927 28.738 0.043 0.000 1.452 14 Q HN 0.770 nan 8.270 nan 0.000 0.404 15 Q N 1.740 121.544 119.800 0.006 0.000 2.347 15 Q HA 0.637 4.977 4.340 -0.000 0.000 0.271 15 Q C -1.723 174.276 176.000 -0.002 0.000 1.064 15 Q CA -0.462 55.331 55.803 -0.017 0.000 0.800 15 Q CB 1.536 30.277 28.738 0.005 0.000 1.304 15 Q HN 0.636 nan 8.270 nan 0.000 0.438 16 I N 2.986 123.540 120.570 -0.026 0.000 2.439 16 I HA 0.328 4.498 4.170 -0.000 0.000 0.285 16 I C -0.838 175.357 176.117 0.131 0.000 1.021 16 I CA -0.571 60.772 61.300 0.071 0.000 1.091 16 I CB 2.286 40.344 38.000 0.098 0.000 1.242 16 I HN 0.542 nan 8.210 nan 0.000 0.439 17 T N 7.278 121.910 114.554 0.131 0.000 2.772 17 T HA 0.524 4.874 4.350 -0.000 0.000 0.288 17 T C -0.641 174.127 174.700 0.115 0.000 0.994 17 T CA -0.337 61.835 62.100 0.120 0.000 0.951 17 T CB 1.099 70.003 68.868 0.060 0.000 0.933 17 T HN 0.114 nan 8.240 nan 0.000 0.447 18 L N 3.888 125.182 121.223 0.118 0.000 2.427 18 L HA 0.627 4.967 4.340 -0.000 0.000 0.264 18 L C 0.767 177.606 176.870 -0.052 0.000 0.989 18 L CA 0.795 55.611 54.840 -0.039 0.000 0.865 18 L CB 0.263 42.135 42.059 -0.312 0.000 1.209 18 L HN 0.923 nan 8.230 nan 0.000 0.430 19 G N 4.167 112.950 108.800 -0.028 0.000 2.588 19 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.273 19 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.273 19 G C 0.398 175.296 174.900 -0.003 0.000 1.211 19 G CA 0.414 45.500 45.100 -0.023 0.000 0.958 19 G HN 0.939 nan 8.290 nan 0.000 0.543 20 N N 1.101 119.796 118.700 -0.008 0.000 2.328 20 N HA 0.387 5.127 4.740 -0.000 0.000 0.247 20 N C 0.077 175.595 175.510 0.013 0.000 1.165 20 N CA 0.898 53.950 53.050 0.004 0.000 0.873 20 N CB 0.282 38.770 38.487 0.002 0.000 1.125 20 N HN 1.260 nan 8.380 nan 0.000 0.513 21 S N -1.426 114.298 115.700 0.040 0.000 2.521 21 S HA 0.666 5.136 4.470 -0.000 0.000 0.295 21 S C -0.702 173.970 174.600 0.121 0.000 1.098 21 S CA -0.600 57.648 58.200 0.080 0.000 0.999 21 S CB 1.900 65.183 63.200 0.139 0.000 1.034 21 S HN 0.030 nan 8.310 nan 0.000 0.483 22 T N 3.009 117.586 114.554 0.037 0.000 2.879 22 T HA 0.543 4.893 4.350 -0.000 0.000 0.290 22 T C -0.590 174.037 174.700 -0.121 0.000 0.993 22 T CA -0.411 61.685 62.100 -0.006 0.000 0.975 22 T CB 0.622 69.486 68.868 -0.006 0.000 0.981 22 T HN 0.647 nan 8.240 nan 0.000 0.439 23 I N 3.175 123.603 120.570 -0.237 0.000 2.525 23 I HA 0.598 4.768 4.170 -0.000 0.000 0.301 23 I C 0.319 176.288 176.117 -0.246 0.000 0.992 23 I CA -0.627 60.453 61.300 -0.367 0.000 1.162 23 I CB 2.075 39.604 38.000 -0.785 0.000 1.332 23 I HN 0.674 nan 8.210 nan 0.000 0.458 24 T N 0.502 114.946 114.554 -0.183 0.000 2.912 24 T HA 0.585 4.935 4.350 -0.000 0.000 0.299 24 T C -0.648 174.022 174.700 -0.050 0.000 1.052 24 T CA -0.731 61.310 62.100 -0.099 0.000 0.996 24 T CB 2.036 70.871 68.868 -0.056 0.000 1.070 24 T HN 0.588 nan 8.240 nan 0.000 0.465 25 T N 0.891 115.437 114.554 -0.013 0.000 2.933 25 T HA 0.442 4.792 4.350 -0.000 0.000 0.305 25 T C -0.307 174.408 174.700 0.024 0.000 1.092 25 T CA -0.484 61.637 62.100 0.036 0.000 1.008 25 T CB 2.168 71.100 68.868 0.107 0.000 1.102 25 T HN 0.733 nan 8.240 nan 0.000 0.469 26 Q N 1.503 121.315 119.800 0.021 0.000 2.217 26 Q HA 0.293 4.633 4.340 -0.000 0.000 0.217 26 Q C -0.132 175.879 176.000 0.019 0.000 0.844 26 Q CA 0.141 55.953 55.803 0.014 0.000 0.957 26 Q CB 0.821 29.562 28.738 0.004 0.000 1.127 26 Q HN 0.631 nan 8.270 nan 0.000 0.503 27 E N 0.462 120.678 120.200 0.027 0.000 3.935 27 E HA 0.353 4.703 4.350 -0.000 0.000 0.226 27 E C -1.260 175.361 176.600 0.036 0.000 1.220 27 E CA -0.315 56.102 56.400 0.027 0.000 1.226 27 E CB 1.237 30.950 29.700 0.021 0.000 1.237 27 E HN 0.178 nan 8.360 nan 0.000 0.417 28 A N 1.073 123.920 122.820 0.044 0.000 2.242 28 A HA 0.692 5.012 4.320 -0.000 0.000 0.304 28 A C 0.219 177.832 177.584 0.048 0.000 1.100 28 A CA -0.526 51.543 52.037 0.053 0.000 0.860 28 A CB 0.846 19.887 19.000 0.067 0.000 1.168 28 A HN 0.316 nan 8.150 nan 0.000 0.503 29 R N 0.835 121.366 120.500 0.051 0.000 2.674 29 R HA 0.225 4.565 4.340 -0.000 0.000 0.270 29 R C 0.179 176.507 176.300 0.047 0.000 1.492 29 R CA -0.047 56.083 56.100 0.050 0.000 1.624 29 R CB -0.642 29.694 30.300 0.060 0.000 1.307 29 R HN 1.023 nan 8.270 nan 0.000 0.683 30 N N 0.380 119.109 118.700 0.048 0.000 1.324 30 N HA -0.302 4.438 4.740 -0.000 0.000 0.111 30 N C -1.339 174.200 175.510 0.048 0.000 0.839 30 N CA 1.596 54.674 53.050 0.047 0.000 0.856 30 N CB -0.758 37.751 38.487 0.037 0.000 0.936 30 N HN 0.488 nan 8.380 nan 0.000 0.657 31 A N -0.343 122.501 122.820 0.040 0.000 2.599 31 A HA 0.669 4.989 4.320 -0.000 0.000 0.294 31 A C -1.165 176.423 177.584 0.008 0.000 1.055 31 A CA -0.448 51.609 52.037 0.033 0.000 0.683 31 A CB 0.787 19.828 19.000 0.068 0.000 1.278 31 A HN 0.478 nan 8.150 nan 0.000 0.412 32 I N 1.055 121.606 120.570 -0.033 0.000 2.377 32 I HA 0.467 4.637 4.170 -0.000 0.000 0.293 32 I C -0.535 175.527 176.117 -0.091 0.000 0.987 32 I CA -0.611 60.645 61.300 -0.075 0.000 1.185 32 I CB 2.061 39.980 38.000 -0.135 0.000 1.341 32 I HN 0.334 nan 8.210 nan 0.000 0.455 33 V N 6.179 126.048 119.914 -0.075 0.000 2.239 33 V HA 0.141 4.261 4.120 -0.000 0.000 0.267 33 V C -0.060 175.972 176.094 -0.103 0.000 1.056 33 V CA -0.831 61.407 62.300 -0.104 0.000 0.830 33 V CB 0.482 32.327 31.823 0.037 0.000 1.090 33 V HN 0.853 nan 8.190 nan 0.000 0.459 34 C N 5.227 124.434 119.300 -0.156 0.000 1.791 34 C HA -0.116 4.344 4.460 -0.000 0.000 0.420 34 C C 1.237 176.187 174.990 -0.068 0.000 1.537 34 C CA 0.473 59.364 59.018 -0.211 0.000 1.508 34 C CB -1.882 25.809 27.740 -0.081 0.000 2.765 34 C HN 0.921 nan 8.230 nan 0.000 0.582 35 Y N 0.181 120.477 120.300 -0.007 0.000 3.978 35 Y HA -0.298 4.252 4.550 -0.000 0.000 0.219 35 Y C 1.393 177.301 175.900 0.013 0.000 1.153 35 Y CA 1.646 59.747 58.100 0.002 0.000 1.718 35 Y CB -1.900 36.562 38.460 0.003 0.000 1.541 35 Y HN 1.418 nan 8.280 nan 0.000 0.640 36 A N -1.378 121.485 122.820 0.073 0.000 2.860 36 A HA -0.276 4.044 4.320 -0.000 0.000 0.267 36 A C 0.369 178.029 177.584 0.126 0.000 1.421 36 A CA 1.561 53.650 52.037 0.087 0.000 0.831 36 A CB -1.490 17.558 19.000 0.079 0.000 1.041 36 A HN 0.624 nan 8.150 nan 0.000 0.623 37 E N -0.889 119.388 120.200 0.127 0.000 2.199 37 E HA 0.347 4.697 4.350 -0.000 0.000 0.265 37 E C -0.403 176.267 176.600 0.116 0.000 0.882 37 E CA -0.695 55.789 56.400 0.141 0.000 0.759 37 E CB 1.183 30.956 29.700 0.121 0.000 1.148 37 E HN 0.471 nan 8.360 nan 0.000 0.412 38 W N 4.170 125.480 121.300 0.016 0.000 2.316 38 W HA 0.288 4.948 4.660 -0.000 0.000 0.321 38 W C -2.352 174.156 176.519 -0.018 0.000 1.203 38 W CA -1.905 55.438 57.345 -0.003 0.000 1.214 38 W CB 0.992 30.445 29.460 -0.011 0.000 1.169 38 W HN 0.380 nan 8.180 nan 0.000 0.561 39 P HA -0.022 nan 4.420 nan 0.000 0.267 39 P C -1.043 176.281 177.300 0.039 0.000 1.200 39 P CA 0.750 63.797 63.100 -0.088 0.000 0.772 39 P CB 0.611 32.170 31.700 -0.234 0.000 0.855 40 E N 0.438 120.608 120.200 -0.049 0.000 2.412 40 E HA 0.315 4.665 4.350 -0.000 0.000 0.279 40 E C -1.128 175.394 176.600 -0.129 0.000 0.984 40 E CA -0.871 55.504 56.400 -0.042 0.000 0.788 40 E CB 0.582 30.320 29.700 0.063 0.000 1.277 40 E HN 0.189 nan 8.360 nan 0.000 0.455 41 Y N 0.358 120.647 120.300 -0.019 0.000 2.258 41 Y HA 0.202 4.752 4.550 -0.000 0.000 0.345 41 Y C 0.644 176.514 175.900 -0.050 0.000 1.303 41 Y CA -0.540 57.523 58.100 -0.060 0.000 1.537 41 Y CB 0.399 38.824 38.460 -0.059 0.000 1.383 41 Y HN 0.459 nan 8.280 nan 0.000 0.606 42 L N 1.842 123.137 121.223 0.121 0.000 2.410 42 L HA 0.237 4.577 4.340 -0.000 0.000 0.273 42 L C 0.175 177.077 176.870 0.054 0.000 1.152 42 L CA -0.043 54.825 54.840 0.047 0.000 0.855 42 L CB 0.032 42.087 42.059 -0.006 0.000 1.129 42 L HN 0.662 nan 8.230 nan 0.000 0.463 43 S N 2.222 117.949 115.700 0.045 0.000 2.652 43 S HA 0.327 4.797 4.470 -0.000 0.000 0.270 43 S C 0.596 175.208 174.600 0.021 0.000 1.243 43 S CA -0.560 57.660 58.200 0.034 0.000 0.999 43 S CB 0.991 64.213 63.200 0.036 0.000 0.973 43 S HN 0.689 nan 8.310 nan 0.000 0.544 44 D N 1.132 121.540 120.400 0.013 0.000 2.144 44 D HA -0.120 4.520 4.640 -0.000 0.000 0.199 44 D C 1.644 177.952 176.300 0.013 0.000 0.984 44 D CA 1.151 55.156 54.000 0.009 0.000 0.834 44 D CB -0.568 40.235 40.800 0.004 0.000 0.955 44 D HN 0.631 nan 8.370 nan 0.000 0.465 45 N N 0.955 119.664 118.700 0.015 0.000 2.149 45 N HA -0.148 4.592 4.740 -0.000 0.000 0.188 45 N C 0.898 176.420 175.510 0.020 0.000 1.019 45 N CA 1.179 54.239 53.050 0.016 0.000 0.857 45 N CB -0.050 38.447 38.487 0.017 0.000 0.997 45 N HN -0.016 nan 8.380 nan 0.000 0.426 46 D N -0.356 120.059 120.400 0.025 0.000 2.333 46 D HA 0.187 4.827 4.640 -0.000 0.000 0.208 46 D C 0.101 176.418 176.300 0.030 0.000 0.984 46 D CA 0.231 54.250 54.000 0.031 0.000 0.873 46 D CB -0.157 40.668 40.800 0.041 0.000 0.935 46 D HN 0.332 nan 8.370 nan 0.000 0.521 47 A N -0.039 122.794 122.820 0.022 0.000 2.407 47 A HA 0.375 4.695 4.320 -0.000 0.000 0.248 47 A C 1.297 178.892 177.584 0.019 0.000 1.082 47 A CA 0.100 52.148 52.037 0.018 0.000 0.785 47 A CB 1.016 20.023 19.000 0.010 0.000 1.020 47 A HN 0.071 nan 8.150 nan 0.000 0.489 48 S N 0.135 115.847 115.700 0.020 0.000 3.142 48 S HA 0.048 4.518 4.470 -0.000 0.000 0.223 48 S C 0.591 175.202 174.600 0.018 0.000 0.939 48 S CA 0.287 58.499 58.200 0.020 0.000 0.826 48 S CB -0.259 62.956 63.200 0.025 0.000 0.823 48 S HN 0.888 nan 8.310 nan 0.000 0.612 49 D N 2.717 123.129 120.400 0.020 0.000 2.581 49 D HA -0.040 4.600 4.640 -0.000 0.000 0.238 49 D C 1.439 177.749 176.300 0.016 0.000 1.145 49 D CA 0.506 54.518 54.000 0.021 0.000 0.866 49 D CB 1.298 42.112 40.800 0.023 0.000 1.151 49 D HN 0.307 nan 8.370 nan 0.000 0.500 50 V N 1.601 121.525 119.914 0.016 0.000 3.380 50 V HA 0.018 4.138 4.120 -0.000 0.000 0.268 50 V C 0.948 177.050 176.094 0.014 0.000 1.168 50 V CA 0.060 62.368 62.300 0.013 0.000 1.156 50 V CB -0.522 31.308 31.823 0.012 0.000 0.785 50 V HN 0.379 nan 8.190 nan 0.000 0.487 51 N N 1.769 120.480 118.700 0.019 0.000 2.467 51 N HA 0.234 4.974 4.740 -0.000 0.000 0.262 51 N C -0.237 175.283 175.510 0.017 0.000 1.234 51 N CA -0.204 52.860 53.050 0.023 0.000 0.952 51 N CB 1.154 39.664 38.487 0.038 0.000 1.158 51 N HN 0.350 nan 8.380 nan 0.000 0.463 52 K N 0.176 120.586 120.400 0.018 0.000 2.298 52 K HA 0.125 4.445 4.320 -0.000 0.000 0.280 52 K C -0.317 176.293 176.600 0.015 0.000 1.032 52 K CA 0.012 56.304 56.287 0.008 0.000 0.958 52 K CB 0.596 33.101 32.500 0.008 0.000 0.978 52 K HN 0.294 nan 8.250 nan 0.000 0.472 53 T N 1.988 116.537 114.554 -0.008 0.000 2.882 53 T HA 0.154 4.504 4.350 -0.000 0.000 0.287 53 T C -0.659 174.033 174.700 -0.015 0.000 0.992 53 T CA -0.316 61.774 62.100 -0.016 0.000 1.076 53 T CB 1.128 69.967 68.868 -0.047 0.000 0.961 53 T HN 0.533 nan 8.240 nan 0.000 0.490 54 S N 2.625 118.330 115.700 0.008 0.000 2.499 54 S HA 0.405 4.875 4.470 -0.000 0.000 0.279 54 S C -0.473 174.155 174.600 0.047 0.000 1.219 54 S CA -0.703 57.522 58.200 0.041 0.000 1.062 54 S CB 0.058 63.311 63.200 0.089 0.000 0.978 54 S HN 0.567 nan 8.310 nan 0.000 0.489 55 K N 5.333 125.756 120.400 0.040 0.000 2.562 55 K HA 0.278 4.598 4.320 -0.000 0.000 0.206 55 K C -2.031 174.630 176.600 0.100 0.000 1.033 55 K CA -1.657 54.669 56.287 0.064 0.000 1.029 55 K CB 1.201 33.678 32.500 -0.037 0.000 1.393 55 K HN 0.405 nan 8.250 nan 0.000 0.539 56 P HA -0.166 nan 4.420 nan 0.000 0.226 56 P C 0.066 177.443 177.300 0.128 0.000 1.146 56 P CA 0.823 64.013 63.100 0.149 0.000 0.773 56 P CB 0.163 31.986 31.700 0.205 0.000 0.772 57 D N -0.647 119.834 120.400 0.135 0.000 3.307 57 D HA -0.266 4.374 4.640 -0.000 0.000 0.197 57 D C 1.220 177.576 176.300 0.095 0.000 1.363 57 D CA 1.775 55.841 54.000 0.110 0.000 1.100 57 D CB -1.254 39.593 40.800 0.079 0.000 0.616 57 D HN 0.156 nan 8.370 nan 0.000 0.719 58 I N -2.123 118.485 120.570 0.062 0.000 2.848 58 I HA -0.245 3.925 4.170 -0.000 0.000 0.271 58 I C 1.686 177.833 176.117 0.049 0.000 1.248 58 I CA 1.950 63.272 61.300 0.037 0.000 1.442 58 I CB -0.569 37.447 38.000 0.027 0.000 1.110 58 I HN 0.084 nan 8.210 nan 0.000 0.479 59 S N 0.361 116.115 115.700 0.090 0.000 2.486 59 S HA 0.070 4.540 4.470 -0.000 0.000 0.220 59 S C 1.769 176.489 174.600 0.199 0.000 1.011 59 S CA 0.909 59.181 58.200 0.119 0.000 0.921 59 S CB 0.416 63.688 63.200 0.120 0.000 0.785 59 S HN 0.631 nan 8.310 nan 0.000 0.517 60 V N -2.887 117.170 119.914 0.237 0.000 3.484 60 V HA 0.321 4.441 4.120 -0.000 0.000 0.252 60 V C 0.630 176.879 176.094 0.258 0.000 1.282 60 V CA -0.051 62.491 62.300 0.403 0.000 1.104 60 V CB -0.306 31.846 31.823 0.549 0.000 0.868 60 V HN 0.331 nan 8.190 nan 0.000 0.457 61 C N 4.554 123.916 119.300 0.104 0.000 2.861 61 C HA 0.693 5.153 4.460 -0.000 0.000 0.542 61 C C 0.805 175.701 174.990 -0.156 0.000 1.074 61 C CA -0.601 58.396 59.018 -0.035 0.000 1.232 61 C CB -2.596 25.127 27.740 -0.028 0.000 1.433 61 C HN 0.753 nan 8.230 nan 0.000 0.606 62 R N -0.938 119.403 120.500 -0.266 0.000 2.817 62 R HA 0.671 5.011 4.340 -0.000 0.000 0.268 62 R C -1.375 174.582 176.300 -0.572 0.000 1.027 62 R CA -0.801 55.069 56.100 -0.384 0.000 0.928 62 R CB 0.767 30.872 30.300 -0.324 0.000 1.228 62 R HN 0.053 nan 8.270 nan 0.000 0.469 63 F N 1.420 121.175 119.950 -0.325 0.000 2.445 63 F HA 0.308 4.835 4.527 -0.000 0.000 0.359 63 F C -0.451 175.144 175.800 -0.341 0.000 1.101 63 F CA 0.149 57.994 58.000 -0.260 0.000 1.177 63 F CB 0.554 39.467 39.000 -0.145 0.000 1.110 63 F HN 0.293 nan 8.300 nan 0.000 0.522 64 Y N 1.036 121.417 120.300 0.135 0.000 2.352 64 Y HA 0.408 4.958 4.550 -0.000 0.000 0.339 64 Y C 0.268 176.189 175.900 0.034 0.000 0.992 64 Y CA -1.050 57.086 58.100 0.061 0.000 1.100 64 Y CB 1.577 40.042 38.460 0.009 0.000 1.192 64 Y HN 0.385 nan 8.280 nan 0.000 0.458 65 T N 5.132 119.782 114.554 0.161 0.000 2.749 65 T HA 0.364 4.714 4.350 -0.000 0.000 0.287 65 T C -0.170 174.544 174.700 0.024 0.000 0.970 65 T CA -0.601 61.529 62.100 0.050 0.000 0.980 65 T CB 0.424 69.305 68.868 0.021 0.000 0.924 65 T HN 0.204 nan 8.240 nan 0.000 0.456 66 L N 2.776 123.968 121.223 -0.052 0.000 2.464 66 L HA 0.270 4.610 4.340 -0.000 0.000 0.264 66 L C 0.796 177.651 176.870 -0.026 0.000 1.199 66 L CA -0.083 54.722 54.840 -0.058 0.000 0.818 66 L CB 0.196 42.135 42.059 -0.200 0.000 1.102 66 L HN 0.544 nan 8.230 nan 0.000 0.473 67 D N 0.556 120.976 120.400 0.034 0.000 2.455 67 D HA 0.009 4.649 4.640 -0.000 0.000 0.241 67 D C -0.011 176.307 176.300 0.029 0.000 1.138 67 D CA 0.308 54.335 54.000 0.044 0.000 0.877 67 D CB 0.627 41.473 40.800 0.076 0.000 1.187 67 D HN 0.420 nan 8.370 nan 0.000 0.451 68 S N 1.590 117.289 115.700 -0.001 0.000 2.579 68 S HA 0.161 4.631 4.470 -0.000 0.000 0.275 68 S C 0.337 174.912 174.600 -0.043 0.000 1.345 68 S CA -0.146 58.031 58.200 -0.038 0.000 1.031 68 S CB 0.655 63.838 63.200 -0.028 0.000 0.892 68 S HN 0.195 nan 8.310 nan 0.000 0.529 69 K N 1.018 121.334 120.400 -0.140 0.000 2.238 69 K HA 0.575 4.895 4.320 -0.000 0.000 0.239 69 K C -0.749 175.796 176.600 -0.091 0.000 0.987 69 K CA -0.402 55.745 56.287 -0.232 0.000 0.857 69 K CB 1.676 33.678 32.500 -0.829 0.000 1.154 69 K HN 0.439 nan 8.250 nan 0.000 0.439 70 T N 1.593 116.203 114.554 0.093 0.000 2.833 70 T HA 0.144 4.494 4.350 -0.000 0.000 0.297 70 T C -1.407 173.581 174.700 0.481 0.000 1.015 70 T CA -0.522 61.715 62.100 0.227 0.000 0.963 70 T CB 0.118 69.097 68.868 0.185 0.000 0.955 70 T HN 0.350 nan 8.240 nan 0.000 0.449 71 W N 6.083 127.536 121.300 0.255 0.000 2.546 71 W HA 0.367 5.027 4.660 -0.000 0.000 0.323 71 W C -0.201 176.446 176.519 0.214 0.000 1.272 71 W CA -1.408 56.152 57.345 0.359 0.000 1.404 71 W CB -0.205 29.435 29.460 0.300 0.000 1.411 71 W HN 0.516 nan 8.180 nan 0.000 0.480 72 K N 3.807 124.467 120.400 0.434 0.000 2.139 72 K HA 0.578 4.898 4.320 -0.000 0.000 0.243 72 K C 0.816 177.470 176.600 0.090 0.000 0.983 72 K CA -0.359 56.026 56.287 0.163 0.000 0.890 72 K CB 1.395 33.987 32.500 0.152 0.000 1.090 72 K HN 0.304 nan 8.250 nan 0.000 0.445 73 A N 0.421 123.234 122.820 -0.011 0.000 2.239 73 A HA -0.073 4.247 4.320 -0.000 0.000 0.209 73 A C 1.409 179.019 177.584 0.043 0.000 1.171 73 A CA 1.458 53.479 52.037 -0.026 0.000 0.768 73 A CB -0.689 18.276 19.000 -0.059 0.000 0.790 73 A HN 0.794 nan 8.150 nan 0.000 0.478 74 T N -3.851 110.739 114.554 0.061 0.000 3.044 74 T HA 0.236 4.586 4.350 -0.000 0.000 0.260 74 T C 0.580 175.299 174.700 0.032 0.000 1.019 74 T CA 0.242 62.366 62.100 0.039 0.000 0.921 74 T CB -0.160 68.719 68.868 0.018 0.000 1.053 74 T HN 0.096 nan 8.240 nan 0.000 0.533 75 S N 1.904 117.656 115.700 0.086 0.000 2.558 75 S HA 0.159 4.629 4.470 -0.000 0.000 0.293 75 S C 1.059 175.570 174.600 -0.149 0.000 1.292 75 S CA -0.174 58.012 58.200 -0.023 0.000 1.063 75 S CB 1.074 64.332 63.200 0.098 0.000 0.831 75 S HN 0.426 nan 8.310 nan 0.000 0.499 76 K N 1.126 121.342 120.400 -0.308 0.000 2.244 76 K HA 0.307 4.627 4.320 -0.000 0.000 0.200 76 K C 0.982 177.321 176.600 -0.435 0.000 1.052 76 K CA 0.488 56.597 56.287 -0.296 0.000 0.980 76 K CB 0.295 32.647 32.500 -0.247 0.000 0.838 76 K HN 0.859 nan 8.250 nan 0.000 0.481 77 G N -0.361 107.965 108.800 -0.789 0.000 2.368 77 G HA2 0.082 4.042 3.960 -0.000 0.000 0.302 77 G HA3 0.082 4.042 3.960 -0.000 0.000 0.302 77 G C -2.070 172.239 174.900 -0.985 0.000 1.329 77 G CA -1.022 43.567 45.100 -0.853 0.000 0.935 77 G HN 0.034 nan 8.290 nan 0.000 0.590 78 W N -1.146 120.045 121.300 -0.182 0.000 3.033 78 W HA 0.613 5.273 4.660 -0.000 0.000 0.336 78 W C -0.591 175.683 176.519 -0.408 0.000 1.173 78 W CA -1.190 55.917 57.345 -0.397 0.000 1.185 78 W CB 2.020 31.121 29.460 -0.599 0.000 1.425 78 W HN 0.875 nan 8.180 nan 0.000 0.536 79 C N 3.119 122.201 119.300 -0.363 0.000 2.481 79 C HA 0.727 5.187 4.460 -0.000 0.000 0.324 79 C C -0.726 174.072 174.990 -0.320 0.000 1.170 79 C CA -0.241 58.663 59.018 -0.189 0.000 1.361 79 C CB 0.390 28.091 27.740 -0.065 0.000 1.977 79 C HN 0.720 nan 8.230 nan 0.000 0.459 80 W N 3.990 125.296 121.300 0.010 0.000 2.689 80 W HA 0.493 5.153 4.660 -0.000 0.000 0.340 80 W C -0.375 176.106 176.519 -0.062 0.000 1.060 80 W CA -0.678 56.650 57.345 -0.030 0.000 1.218 80 W CB 2.136 31.561 29.460 -0.059 0.000 1.410 80 W HN 0.533 nan 8.180 nan 0.000 0.528 81 K N 2.076 122.550 120.400 0.123 0.000 2.292 81 K HA 0.566 4.886 4.320 -0.000 0.000 0.257 81 K C -0.750 175.836 176.600 -0.024 0.000 0.940 81 K CA -0.294 55.996 56.287 0.005 0.000 0.811 81 K CB 1.512 33.964 32.500 -0.080 0.000 1.120 81 K HN 0.287 nan 8.250 nan 0.000 0.428 82 L N 5.141 126.321 121.223 -0.072 0.000 2.334 82 L HA 0.522 4.862 4.340 -0.000 0.000 0.273 82 L C -1.526 175.354 176.870 0.018 0.000 1.013 82 L CA -1.984 52.803 54.840 -0.089 0.000 0.816 82 L CB 1.928 43.772 42.059 -0.359 0.000 1.278 82 L HN 0.578 nan 8.230 nan 0.000 0.431 83 P HA -0.066 nan 4.420 nan 0.000 0.245 83 P C 0.545 177.956 177.300 0.185 0.000 1.212 83 P CA 0.410 63.655 63.100 0.241 0.000 0.774 83 P CB 0.307 32.268 31.700 0.435 0.000 0.999 84 D N 1.991 122.445 120.400 0.090 0.000 2.126 84 D HA -0.220 4.420 4.640 -0.000 0.000 0.190 84 D C 2.033 178.413 176.300 0.134 0.000 1.001 84 D CA 1.992 56.054 54.000 0.104 0.000 0.841 84 D CB -0.645 40.148 40.800 -0.012 0.000 0.949 84 D HN 0.059 nan 8.370 nan 0.000 0.446 85 A N -0.375 122.504 122.820 0.098 0.000 2.076 85 A HA -0.049 4.271 4.320 -0.000 0.000 0.220 85 A C 2.028 179.654 177.584 0.070 0.000 1.160 85 A CA 0.987 53.094 52.037 0.116 0.000 0.653 85 A CB -0.491 18.585 19.000 0.126 0.000 0.801 85 A HN 0.446 nan 8.150 nan 0.000 0.455 86 L N -0.699 120.567 121.223 0.072 0.000 2.818 86 L HA 0.090 4.430 4.340 -0.000 0.000 0.243 86 L C 1.765 178.778 176.870 0.239 0.000 1.185 86 L CA 0.296 55.160 54.840 0.039 0.000 0.988 86 L CB -0.004 41.946 42.059 -0.181 0.000 1.292 86 L HN 0.519 nan 8.230 nan 0.000 0.519 87 K N -1.184 119.379 120.400 0.272 0.000 2.515 87 K HA -0.077 4.243 4.320 -0.000 0.000 0.196 87 K C 0.221 176.992 176.600 0.285 0.000 1.038 87 K CA 1.006 57.509 56.287 0.361 0.000 0.967 87 K CB 0.173 32.939 32.500 0.443 0.000 0.780 87 K HN 0.208 nan 8.250 nan 0.000 0.483 88 D N 0.426 120.919 120.400 0.154 0.000 2.513 88 D HA 0.116 4.756 4.640 -0.000 0.000 0.222 88 D C -0.376 175.943 176.300 0.032 0.000 1.210 88 D CA -0.078 53.972 54.000 0.084 0.000 0.825 88 D CB 0.523 41.359 40.800 0.060 0.000 1.037 88 D HN 0.142 nan 8.370 nan 0.000 0.506 89 M N 1.252 120.831 119.600 -0.035 0.000 2.201 89 M HA 0.249 4.729 4.480 -0.000 0.000 0.345 89 M C 1.418 177.609 176.300 -0.182 0.000 1.352 89 M CA -0.009 55.128 55.300 -0.272 0.000 1.218 89 M CB -0.049 32.044 32.600 -0.844 0.000 1.512 89 M HN 0.076 nan 8.290 nan 0.000 0.447 90 G N 3.146 111.975 108.800 0.048 0.000 2.629 90 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.335 90 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.335 90 G C 0.895 175.893 174.900 0.164 0.000 1.347 90 G CA 0.386 45.588 45.100 0.170 0.000 0.979 90 G HN 0.475 nan 8.290 nan 0.000 0.534 91 V N 0.703 120.749 119.914 0.220 0.000 2.913 91 V HA -0.000 4.120 4.120 -0.000 0.000 0.260 91 V C 2.202 178.396 176.094 0.168 0.000 1.098 91 V CA 2.392 64.794 62.300 0.169 0.000 1.121 91 V CB -0.768 31.149 31.823 0.157 0.000 0.714 91 V HN 0.529 nan 8.190 nan 0.000 0.487 92 F N 2.199 122.218 119.950 0.115 0.000 2.084 92 F HA 0.025 4.552 4.527 -0.000 0.000 0.296 92 F C 2.260 178.102 175.800 0.069 0.000 1.111 92 F CA 1.769 59.841 58.000 0.120 0.000 1.224 92 F CB -0.809 38.239 39.000 0.079 0.000 0.991 92 F HN 0.162 nan 8.300 nan 0.000 0.471 93 G N -0.109 108.770 108.800 0.132 0.000 2.442 93 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.219 93 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.219 93 G C 1.496 176.485 174.900 0.149 0.000 1.141 93 G CA 0.719 45.907 45.100 0.147 0.000 0.763 93 G HN 0.321 nan 8.290 nan 0.000 0.554 94 Q N 0.778 120.635 119.800 0.096 0.000 2.002 94 Q HA -0.086 4.254 4.340 -0.000 0.000 0.204 94 Q C 2.527 178.593 176.000 0.110 0.000 0.988 94 Q CA 1.054 56.947 55.803 0.150 0.000 0.843 94 Q CB -0.778 28.027 28.738 0.111 0.000 0.908 94 Q HN 0.419 nan 8.270 nan 0.000 0.420 95 N N 0.500 119.096 118.700 -0.174 0.000 2.137 95 N HA -0.160 4.580 4.740 -0.000 0.000 0.190 95 N C 1.713 176.856 175.510 -0.612 0.000 1.017 95 N CA 1.036 53.776 53.050 -0.517 0.000 0.859 95 N CB -0.221 37.529 38.487 -1.230 0.000 1.002 95 N HN 0.289 nan 8.380 nan 0.000 0.428 96 M N -0.807 118.461 119.600 -0.554 0.000 2.358 96 M HA -0.096 4.383 4.480 -0.000 0.000 0.264 96 M C 0.220 176.297 176.300 -0.372 0.000 1.064 96 M CA 1.425 56.480 55.300 -0.408 0.000 1.093 96 M CB 0.053 32.378 32.600 -0.458 0.000 1.401 96 M HN -0.040 nan 8.290 nan 0.000 0.440 97 F N -2.048 117.837 119.950 -0.109 0.000 2.683 97 F HA 0.176 4.703 4.527 -0.000 0.000 0.306 97 F C 0.390 176.019 175.800 -0.286 0.000 1.102 97 F CA -0.179 57.731 58.000 -0.151 0.000 1.244 97 F CB 0.414 39.298 39.000 -0.193 0.000 1.029 97 F HN 0.032 nan 8.300 nan 0.000 0.545 98 Y N -1.983 118.303 120.300 -0.023 0.000 2.430 98 Y HA 0.235 4.785 4.550 -0.000 0.000 0.254 98 Y C 0.334 176.041 175.900 -0.322 0.000 1.088 98 Y CA -0.208 57.786 58.100 -0.176 0.000 1.267 98 Y CB 0.120 38.410 38.460 -0.283 0.000 1.204 98 Y HN -0.086 nan 8.280 nan 0.000 0.515 99 H N -2.045 117.059 119.070 0.057 0.000 2.499 99 H HA 0.258 4.814 4.556 -0.000 0.000 0.340 99 H C 1.071 176.423 175.328 0.041 0.000 1.148 99 H CA 0.162 56.247 56.048 0.061 0.000 1.215 99 H CB 1.960 31.781 29.762 0.098 0.000 1.529 99 H HN -0.167 nan 8.280 nan 0.000 0.510 100 S N 1.849 117.649 115.700 0.167 0.000 2.414 100 S HA 0.115 4.585 4.470 -0.000 0.000 0.227 100 S C 0.184 174.849 174.600 0.109 0.000 1.022 100 S CA 0.610 58.871 58.200 0.102 0.000 0.958 100 S CB 0.006 63.255 63.200 0.081 0.000 0.797 100 S HN 0.405 nan 8.310 nan 0.000 0.493 101 L N -0.441 120.870 121.223 0.147 0.000 2.424 101 L HA 0.770 5.110 4.340 -0.000 0.000 0.258 101 L C -0.015 176.921 176.870 0.109 0.000 0.995 101 L CA -0.706 54.197 54.840 0.105 0.000 0.821 101 L CB 2.308 44.408 42.059 0.069 0.000 1.383 101 L HN 0.136 nan 8.230 nan 0.000 0.410 102 G N 0.618 109.431 108.800 0.020 0.000 2.682 102 G HA2 0.789 4.749 3.960 -0.000 0.000 0.290 102 G HA3 0.789 4.749 3.960 -0.000 0.000 0.290 102 G C -2.165 172.570 174.900 -0.275 0.000 1.425 102 G CA -0.616 44.396 45.100 -0.147 0.000 0.807 102 G HN 0.591 nan 8.290 nan 0.000 0.482 103 R N -0.834 119.379 120.500 -0.479 0.000 2.594 103 R HA 0.665 5.005 4.340 -0.000 0.000 0.265 103 R C -1.790 174.189 176.300 -0.535 0.000 1.070 103 R CA -0.369 55.366 56.100 -0.609 0.000 0.909 103 R CB 2.201 32.059 30.300 -0.736 0.000 1.243 103 R HN 0.917 nan 8.270 nan 0.000 0.455 104 T N 1.137 115.422 114.554 -0.448 0.000 2.770 104 T HA 0.599 4.949 4.350 -0.000 0.000 0.323 104 T C -1.404 173.023 174.700 -0.456 0.000 1.683 104 T CA -0.018 61.826 62.100 -0.426 0.000 1.024 104 T CB 1.411 70.052 68.868 -0.378 0.000 1.557 104 T HN 0.796 nan 8.240 nan 0.000 0.494 105 G N 0.650 109.094 108.800 -0.593 0.000 2.630 105 G HA2 0.786 4.746 3.960 -0.000 0.000 0.296 105 G HA3 0.786 4.746 3.960 -0.000 0.000 0.296 105 G C -2.123 172.301 174.900 -0.793 0.000 1.285 105 G CA -0.679 44.078 45.100 -0.572 0.000 0.958 105 G HN 0.637 nan 8.290 nan 0.000 0.479 106 Y N -1.583 118.625 120.300 -0.153 0.000 2.644 106 Y HA 0.638 5.188 4.550 -0.000 0.000 0.338 106 Y C 0.047 175.837 175.900 -0.183 0.000 1.119 106 Y CA -1.001 56.996 58.100 -0.170 0.000 1.060 106 Y CB 2.229 40.607 38.460 -0.137 0.000 1.294 106 Y HN 0.408 nan 8.280 nan 0.000 0.472 107 T N 3.089 117.666 114.554 0.038 0.000 2.864 107 T HA 0.545 4.895 4.350 -0.000 0.000 0.310 107 T C -0.610 174.183 174.700 0.156 0.000 1.040 107 T CA -0.392 61.734 62.100 0.042 0.000 0.977 107 T CB -0.164 68.719 68.868 0.024 0.000 0.976 107 T HN 0.336 nan 8.240 nan 0.000 0.459 108 I N 3.386 124.012 120.570 0.093 0.000 2.336 108 I HA 0.326 4.496 4.170 -0.000 0.000 0.292 108 I C -0.164 176.014 176.117 0.101 0.000 0.991 108 I CA -0.703 60.628 61.300 0.052 0.000 1.227 108 I CB 0.934 38.899 38.000 -0.057 0.000 1.366 108 I HN 0.592 nan 8.210 nan 0.000 0.466 109 H N 5.747 124.793 119.070 -0.040 0.000 2.860 109 H HA 0.498 5.054 4.556 -0.000 0.000 0.312 109 H C -1.357 173.883 175.328 -0.146 0.000 0.995 109 H CA -0.440 55.551 56.048 -0.095 0.000 1.311 109 H CB 1.145 30.810 29.762 -0.162 0.000 1.478 109 H HN 0.258 nan 8.280 nan 0.000 0.508 110 V N 5.805 125.466 119.914 -0.421 0.000 2.394 110 V HA 0.322 4.442 4.120 -0.000 0.000 0.282 110 V C -0.253 175.581 176.094 -0.434 0.000 1.031 110 V CA -0.636 61.442 62.300 -0.370 0.000 0.881 110 V CB 1.372 33.042 31.823 -0.254 0.000 0.982 110 V HN 0.764 nan 8.190 nan 0.000 0.451 111 Q N 2.977 122.584 119.800 -0.322 0.000 2.333 111 Q HA 0.703 5.043 4.340 -0.000 0.000 0.267 111 Q C -0.832 175.096 176.000 -0.120 0.000 1.012 111 Q CA -0.329 55.336 55.803 -0.229 0.000 0.824 111 Q CB 2.320 30.953 28.738 -0.176 0.000 1.290 111 Q HN 0.764 nan 8.270 nan 0.000 0.449 112 C N 4.169 123.433 119.300 -0.060 0.000 3.140 112 C HA 0.357 4.817 4.460 -0.000 0.000 0.374 112 C C -1.388 173.626 174.990 0.041 0.000 1.055 112 C CA -0.739 58.293 59.018 0.024 0.000 1.315 112 C CB -0.209 27.584 27.740 0.088 0.000 1.732 112 C HN 1.005 nan 8.230 nan 0.000 0.532 113 N N 3.891 122.602 118.700 0.018 0.000 2.492 113 N HA 0.827 5.567 4.740 -0.000 0.000 0.289 113 N C -0.121 175.364 175.510 -0.040 0.000 1.133 113 N CA 0.006 53.054 53.050 -0.003 0.000 0.961 113 N CB 2.316 40.796 38.487 -0.012 0.000 1.186 113 N HN 0.791 nan 8.380 nan 0.000 0.493 114 A N 0.582 123.349 122.820 -0.088 0.000 4.834 114 A HA 0.708 5.028 4.320 -0.000 0.000 0.203 114 A C -0.955 176.503 177.584 -0.211 0.000 0.816 114 A CA -0.389 51.487 52.037 -0.268 0.000 0.730 114 A CB 0.717 19.515 19.000 -0.337 0.000 1.852 114 A HN 0.587 nan 8.150 nan 0.000 0.922 115 T N 0.472 114.870 114.554 -0.261 0.000 2.916 115 T HA 0.349 4.699 4.350 -0.000 0.000 0.298 115 T C 0.088 174.927 174.700 0.232 0.000 1.031 115 T CA -0.536 61.629 62.100 0.108 0.000 0.993 115 T CB 1.645 70.716 68.868 0.340 0.000 1.045 115 T HN 0.487 nan 8.240 nan 0.000 0.454 116 K N 1.545 122.028 120.400 0.139 0.000 2.640 116 K HA -0.006 4.313 4.320 -0.000 0.000 0.193 116 K C 0.291 176.766 176.600 -0.207 0.000 1.036 116 K CA 1.145 57.387 56.287 -0.075 0.000 0.962 116 K CB -0.120 32.251 32.500 -0.215 0.000 0.791 116 K HN 0.494 nan 8.250 nan 0.000 0.491 117 F N -1.717 118.307 119.950 0.124 0.000 2.727 117 F HA 0.143 4.670 4.527 -0.000 0.000 0.302 117 F C 0.653 176.483 175.800 0.049 0.000 1.107 117 F CA -0.491 57.552 58.000 0.071 0.000 1.277 117 F CB 0.199 39.225 39.000 0.043 0.000 1.079 117 F HN -0.065 nan 8.300 nan 0.000 0.594 118 H N 0.047 119.198 119.070 0.135 0.000 2.508 118 H HA 0.565 5.121 4.556 -0.000 0.000 0.358 118 H C 0.098 175.439 175.328 0.022 0.000 1.212 118 H CA -0.747 55.330 56.048 0.047 0.000 1.356 118 H CB 1.003 30.773 29.762 0.013 0.000 1.525 118 H HN -0.043 nan 8.280 nan 0.000 0.578 119 S N -0.193 115.580 115.700 0.123 0.000 2.543 119 S HA 0.781 5.251 4.470 -0.000 0.000 0.271 119 S C -0.354 174.290 174.600 0.073 0.000 1.148 119 S CA -0.381 57.869 58.200 0.084 0.000 0.914 119 S CB 2.014 65.240 63.200 0.044 0.000 1.096 119 S HN 1.103 nan 8.310 nan 0.000 0.471 120 G N -0.509 108.383 108.800 0.152 0.000 2.361 120 G HA2 0.491 4.451 3.960 -0.000 0.000 0.299 120 G HA3 0.491 4.451 3.960 -0.000 0.000 0.299 120 G C -1.694 173.457 174.900 0.419 0.000 1.544 120 G CA -0.184 45.092 45.100 0.293 0.000 0.860 120 G HN 1.424 nan 8.290 nan 0.000 0.610 121 C N 1.548 121.113 119.300 0.441 0.000 2.551 121 C HA 0.793 5.253 4.460 -0.000 0.000 0.332 121 C C -0.396 174.724 174.990 0.216 0.000 1.139 121 C CA -0.592 58.597 59.018 0.285 0.000 1.328 121 C CB -0.118 27.708 27.740 0.144 0.000 1.903 121 C HN 0.764 nan 8.230 nan 0.000 0.459 122 L N 5.159 126.457 121.223 0.124 0.000 2.325 122 L HA 0.624 4.964 4.340 -0.000 0.000 0.278 122 L C -0.432 176.519 176.870 0.135 0.000 1.023 122 L CA -0.741 54.089 54.840 -0.018 0.000 0.811 122 L CB 1.635 43.579 42.059 -0.192 0.000 1.249 122 L HN 0.531 nan 8.230 nan 0.000 0.431 123 L N 3.922 125.155 121.223 0.016 0.000 2.287 123 L HA 0.488 4.828 4.340 -0.000 0.000 0.287 123 L C -0.758 176.014 176.870 -0.163 0.000 1.022 123 L CA -0.152 54.568 54.840 -0.199 0.000 0.814 123 L CB 1.563 43.493 42.059 -0.216 0.000 1.217 123 L HN 0.247 nan 8.230 nan 0.000 0.420 124 V N 6.478 126.280 119.914 -0.185 0.000 2.313 124 V HA 0.530 4.650 4.120 -0.000 0.000 0.278 124 V C -0.286 175.751 176.094 -0.095 0.000 1.017 124 V CA -0.473 61.766 62.300 -0.102 0.000 0.823 124 V CB 1.349 33.120 31.823 -0.087 0.000 1.010 124 V HN 0.616 nan 8.190 nan 0.000 0.443 125 V N 6.221 126.090 119.914 -0.075 0.000 2.823 125 V HA 0.672 4.792 4.120 -0.000 0.000 0.312 125 V C -0.776 175.268 176.094 -0.083 0.000 1.072 125 V CA -0.397 61.869 62.300 -0.056 0.000 0.937 125 V CB 2.668 34.452 31.823 -0.065 0.000 1.013 125 V HN 0.523 nan 8.190 nan 0.000 0.430 126 V N 7.405 127.274 119.914 -0.075 0.000 2.357 126 V HA 0.526 4.646 4.120 -0.000 0.000 0.284 126 V C -0.261 175.724 176.094 -0.182 0.000 1.018 126 V CA -0.307 61.932 62.300 -0.103 0.000 0.841 126 V CB 1.458 33.247 31.823 -0.056 0.000 0.991 126 V HN 0.691 nan 8.190 nan 0.000 0.437 127 I N 7.739 128.106 120.570 -0.337 0.000 2.354 127 I HA 0.381 4.551 4.170 -0.000 0.000 0.286 127 I C -2.525 173.402 176.117 -0.317 0.000 1.007 127 I CA -2.010 58.897 61.300 -0.655 0.000 1.167 127 I CB 2.013 39.434 38.000 -0.965 0.000 1.320 127 I HN 0.406 nan 8.210 nan 0.000 0.458 128 P HA 0.104 nan 4.420 nan 0.000 0.276 128 P C -0.570 176.728 177.300 -0.003 0.000 1.235 128 P CA 0.024 63.118 63.100 -0.011 0.000 0.772 128 P CB 0.450 32.205 31.700 0.092 0.000 0.871 129 E N 0.518 120.732 120.200 0.024 0.000 2.246 129 E HA -0.281 4.069 4.350 -0.000 0.000 0.211 129 E C -0.316 176.341 176.600 0.095 0.000 1.278 129 E CA 0.676 57.125 56.400 0.082 0.000 0.694 129 E CB -2.224 27.538 29.700 0.103 0.000 1.166 129 E HN 0.713 nan 8.360 nan 0.000 0.370 130 H N 1.025 120.056 119.070 -0.064 0.000 3.045 130 H HA 0.144 4.700 4.556 -0.000 0.000 0.254 130 H C 0.520 175.828 175.328 -0.033 0.000 1.747 130 H CA -0.151 55.849 56.048 -0.080 0.000 1.444 130 H CB 0.290 29.976 29.762 -0.126 0.000 1.778 130 H HN 0.203 nan 8.280 nan 0.000 0.544 131 Q N 5.380 125.176 119.800 -0.006 0.000 2.300 131 Q HA 0.099 4.439 4.340 -0.000 0.000 0.262 131 Q C -0.335 175.568 176.000 -0.162 0.000 1.109 131 Q CA -0.437 55.329 55.803 -0.062 0.000 0.905 131 Q CB 0.341 29.081 28.738 0.003 0.000 1.280 131 Q HN 0.675 nan 8.270 nan 0.000 0.426 132 L N 2.524 123.608 121.223 -0.231 0.000 2.439 132 L HA 0.308 4.648 4.340 -0.000 0.000 0.269 132 L C 0.372 177.181 176.870 -0.102 0.000 1.179 132 L CA -0.493 54.206 54.840 -0.234 0.000 0.828 132 L CB 0.618 42.547 42.059 -0.217 0.000 1.106 132 L HN 0.621 nan 8.230 nan 0.000 0.467 133 A N 2.087 124.861 122.820 -0.076 0.000 2.304 133 A HA 0.524 4.844 4.320 -0.000 0.000 0.301 133 A C 0.159 177.732 177.584 -0.018 0.000 1.132 133 A CA -0.439 51.578 52.037 -0.032 0.000 0.819 133 A CB 0.968 19.957 19.000 -0.017 0.000 1.094 133 A HN 0.761 nan 8.150 nan 0.000 0.492 134 S N 0.556 116.255 115.700 -0.003 0.000 2.610 134 S HA 0.171 4.640 4.470 -0.000 0.000 0.273 134 S C 1.082 175.700 174.600 0.030 0.000 1.274 134 S CA 0.156 58.367 58.200 0.018 0.000 1.023 134 S CB 0.436 63.652 63.200 0.026 0.000 0.962 134 S HN 0.891 nan 8.310 nan 0.000 0.523 135 H N 1.514 120.551 119.070 -0.055 0.000 2.352 135 H HA -0.134 4.421 4.556 -0.000 0.000 0.299 135 H C 1.258 176.565 175.328 -0.035 0.000 1.097 135 H CA 2.425 58.440 56.048 -0.056 0.000 1.311 135 H CB 0.011 29.722 29.762 -0.086 0.000 1.377 135 H HN 0.827 nan 8.280 nan 0.000 0.504 136 E N -0.048 120.058 120.200 -0.156 0.000 2.112 136 E HA 0.149 4.499 4.350 -0.000 0.000 0.190 136 E C 1.218 177.743 176.600 -0.126 0.000 0.979 136 E CA 0.661 56.940 56.400 -0.200 0.000 0.814 136 E CB 0.145 29.811 29.700 -0.056 0.000 0.762 136 E HN 0.737 nan 8.360 nan 0.000 0.460 137 G N -0.578 108.180 108.800 -0.070 0.000 2.527 137 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.227 137 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.227 137 G C 0.745 175.625 174.900 -0.034 0.000 1.291 137 G CA -0.498 44.571 45.100 -0.052 0.000 0.904 137 G HN 0.917 nan 8.290 nan 0.000 0.577 138 G N -2.001 106.780 108.800 -0.032 0.000 2.596 138 G HA2 0.111 4.071 3.960 -0.000 0.000 0.295 138 G HA3 0.111 4.071 3.960 -0.000 0.000 0.295 138 G C 1.417 176.310 174.900 -0.012 0.000 1.240 138 G CA 2.740 47.828 45.100 -0.021 0.000 0.985 138 G HN 2.702 nan 8.290 nan 0.000 0.555 139 T N -1.761 112.791 114.554 -0.005 0.000 3.186 139 T HA 0.542 4.892 4.350 -0.000 0.000 0.257 139 T C 0.592 175.299 174.700 0.011 0.000 1.029 139 T CA 0.606 62.707 62.100 0.003 0.000 0.916 139 T CB 0.248 69.118 68.868 0.004 0.000 1.041 139 T HN 0.920 nan 8.240 nan 0.000 0.562 140 V N 2.226 122.147 119.914 0.011 0.000 2.530 140 V HA 0.374 4.494 4.120 -0.000 0.000 0.282 140 V C 0.553 176.666 176.094 0.031 0.000 1.048 140 V CA -0.423 61.892 62.300 0.025 0.000 0.997 140 V CB 1.173 33.013 31.823 0.027 0.000 0.987 140 V HN 0.451 nan 8.190 nan 0.000 0.477 141 S N 3.102 118.829 115.700 0.046 0.000 2.654 141 S HA 0.495 4.965 4.470 -0.000 0.000 0.283 141 S C -0.202 174.447 174.600 0.081 0.000 1.180 141 S CA -0.552 57.682 58.200 0.056 0.000 1.021 141 S CB 1.777 65.014 63.200 0.063 0.000 1.018 141 S HN 0.476 nan 8.310 nan 0.000 0.532 142 V N 3.966 123.930 119.914 0.083 0.000 2.427 142 V HA 0.141 4.261 4.120 -0.000 0.000 0.268 142 V C 0.554 176.757 176.094 0.182 0.000 1.046 142 V CA -0.350 62.023 62.300 0.121 0.000 0.970 142 V CB 0.040 31.910 31.823 0.078 0.000 1.001 142 V HN 0.709 nan 8.190 nan 0.000 0.476 143 K N 3.600 124.159 120.400 0.266 0.000 2.527 143 K HA -0.058 4.262 4.320 -0.000 0.000 0.278 143 K C 0.907 177.653 176.600 0.242 0.000 0.981 143 K CA 0.078 56.518 56.287 0.255 0.000 1.009 143 K CB 0.549 33.218 32.500 0.281 0.000 0.895 143 K HN 0.691 nan 8.250 nan 0.000 0.493 144 Y N 3.912 124.256 120.300 0.073 0.000 2.062 144 Y HA -0.388 4.162 4.550 -0.000 0.000 0.276 144 Y C 2.288 178.252 175.900 0.108 0.000 1.189 144 Y CA 2.411 60.565 58.100 0.090 0.000 1.130 144 Y CB -0.051 38.368 38.460 -0.068 0.000 0.959 144 Y HN 0.663 nan 8.280 nan 0.000 0.499 145 K N -1.530 118.963 120.400 0.155 0.000 2.360 145 K HA -0.218 4.102 4.320 -0.000 0.000 0.201 145 K C 1.268 177.775 176.600 -0.154 0.000 1.046 145 K CA 1.750 58.012 56.287 -0.042 0.000 0.945 145 K CB -0.691 31.655 32.500 -0.257 0.000 0.750 145 K HN 0.399 nan 8.250 nan 0.000 0.464 146 Y N 1.782 122.148 120.300 0.110 0.000 2.517 146 Y HA 0.007 4.557 4.550 -0.000 0.000 0.281 146 Y C 2.109 178.012 175.900 0.004 0.000 1.125 146 Y CA 1.125 59.252 58.100 0.045 0.000 1.283 146 Y CB 0.261 38.737 38.460 0.027 0.000 1.042 146 Y HN 0.334 nan 8.280 nan 0.000 0.547 147 T N -4.742 109.880 114.554 0.114 0.000 3.054 147 T HA 0.122 4.472 4.350 -0.000 0.000 0.255 147 T C 0.194 174.748 174.700 -0.244 0.000 1.035 147 T CA 0.191 62.257 62.100 -0.058 0.000 0.941 147 T CB -0.402 68.404 68.868 -0.103 0.000 1.026 147 T HN 0.237 nan 8.240 nan 0.000 0.533 148 H N 1.561 120.562 119.070 -0.116 0.000 2.528 148 H HA 0.313 4.869 4.556 -0.000 0.000 0.256 148 H C -1.723 173.604 175.328 -0.001 0.000 1.204 148 H CA -1.673 54.316 56.048 -0.099 0.000 0.955 148 H CB 0.794 30.435 29.762 -0.202 0.000 1.817 148 H HN 0.218 nan 8.280 nan 0.000 0.579 149 P HA -0.026 nan 4.420 nan 0.000 0.231 149 P C 1.116 178.474 177.300 0.097 0.000 1.158 149 P CA 1.419 64.567 63.100 0.080 0.000 0.763 149 P CB 0.676 32.403 31.700 0.045 0.000 0.805 150 G N 1.431 110.303 108.800 0.118 0.000 2.539 150 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.256 150 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.256 150 G C 0.630 175.631 174.900 0.167 0.000 1.233 150 G CA 0.377 45.561 45.100 0.141 0.000 0.936 150 G HN 0.296 nan 8.290 nan 0.000 0.571 151 D N 0.241 120.739 120.400 0.164 0.000 2.149 151 D HA -0.105 4.535 4.640 -0.000 0.000 0.198 151 D C 2.377 178.851 176.300 0.290 0.000 0.990 151 D CA 1.888 56.012 54.000 0.206 0.000 0.839 151 D CB -0.225 40.655 40.800 0.133 0.000 0.948 151 D HN 0.504 nan 8.370 nan 0.000 0.460 152 R N -0.150 120.454 120.500 0.174 0.000 2.091 152 R HA -0.027 4.313 4.340 -0.000 0.000 0.238 152 R C 1.338 177.638 176.300 -0.001 0.000 1.136 152 R CA 1.260 57.432 56.100 0.120 0.000 0.959 152 R CB -0.476 29.867 30.300 0.071 0.000 0.856 152 R HN 0.306 nan 8.270 nan 0.000 0.437 153 G N -0.293 108.468 108.800 -0.065 0.000 2.750 153 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.228 153 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.228 153 G C -0.421 174.322 174.900 -0.261 0.000 1.367 153 G CA -0.226 44.655 45.100 -0.365 0.000 0.871 153 G HN 0.251 nan 8.290 nan 0.000 0.560 154 I N 1.066 121.440 120.570 -0.326 0.000 2.330 154 I HA 0.266 4.436 4.170 -0.000 0.000 0.289 154 I C -0.382 175.621 176.117 -0.191 0.000 1.001 154 I CA -0.512 60.678 61.300 -0.184 0.000 1.193 154 I CB 1.639 39.557 38.000 -0.136 0.000 1.345 154 I HN 0.475 nan 8.210 nan 0.000 0.461 155 D N 6.593 126.930 120.400 -0.104 0.000 2.347 155 D HA 0.130 4.770 4.640 -0.000 0.000 0.235 155 D C 0.630 176.839 176.300 -0.150 0.000 1.149 155 D CA -0.368 53.587 54.000 -0.075 0.000 0.850 155 D CB 1.596 42.414 40.800 0.031 0.000 1.061 155 D HN 0.334 nan 8.370 nan 0.000 0.487 156 L N 3.410 124.482 121.223 -0.251 0.000 2.549 156 L HA -0.060 4.280 4.340 -0.000 0.000 0.229 156 L C 1.210 177.973 176.870 -0.179 0.000 1.158 156 L CA 1.053 55.765 54.840 -0.214 0.000 0.842 156 L CB -0.270 41.635 42.059 -0.258 0.000 0.952 156 L HN 0.443 nan 8.230 nan 0.000 0.452 157 D N -3.396 116.898 120.400 -0.175 0.000 2.525 157 D HA 0.057 4.697 4.640 -0.000 0.000 0.229 157 D C 0.312 176.569 176.300 -0.071 0.000 1.202 157 D CA -0.136 53.794 54.000 -0.117 0.000 0.828 157 D CB -0.323 40.407 40.800 -0.117 0.000 1.008 157 D HN -0.084 nan 8.370 nan 0.000 0.493 158 T N 0.233 114.744 114.554 -0.072 0.000 2.907 158 T HA 0.317 4.667 4.350 -0.000 0.000 0.284 158 T C 0.246 174.907 174.700 -0.065 0.000 1.004 158 T CA -0.553 61.516 62.100 -0.052 0.000 1.063 158 T CB 1.935 70.776 68.868 -0.045 0.000 0.992 158 T HN -0.088 nan 8.240 nan 0.000 0.483 159 V N 3.925 123.804 119.914 -0.058 0.000 2.673 159 V HA 0.026 4.146 4.120 -0.000 0.000 0.303 159 V C 0.835 176.856 176.094 -0.122 0.000 1.046 159 V CA 0.160 62.417 62.300 -0.071 0.000 1.126 159 V CB 0.167 31.955 31.823 -0.057 0.000 0.934 159 V HN 0.823 nan 8.190 nan 0.000 0.487 160 E N 2.781 122.893 120.200 -0.148 0.000 2.373 160 E HA 0.394 4.744 4.350 -0.000 0.000 0.267 160 E C -0.217 176.095 176.600 -0.480 0.000 1.032 160 E CA -0.331 55.902 56.400 -0.279 0.000 0.889 160 E CB 1.454 31.041 29.700 -0.189 0.000 0.984 160 E HN 0.628 nan 8.360 nan 0.000 0.425 161 V N -1.113 118.465 119.914 -0.561 0.000 3.103 161 V HA 0.766 4.886 4.120 -0.000 0.000 0.318 161 V C -0.121 175.622 176.094 -0.584 0.000 1.114 161 V CA -1.177 60.816 62.300 -0.511 0.000 1.020 161 V CB 1.571 33.179 31.823 -0.358 0.000 1.085 161 V HN 0.717 nan 8.190 nan 0.000 0.446 162 A N 1.378 124.027 122.820 -0.285 0.000 2.491 162 A HA 0.583 4.903 4.320 -0.000 0.000 0.261 162 A C 1.435 179.002 177.584 -0.029 0.000 1.101 162 A CA 0.553 52.565 52.037 -0.042 0.000 0.772 162 A CB -0.697 18.330 19.000 0.045 0.000 1.043 162 A HN 2.817 nan 8.150 nan 0.000 0.501 163 G N 1.645 110.465 108.800 0.034 0.000 2.175 163 G HA2 0.004 3.964 3.960 -0.000 0.000 0.244 163 G HA3 0.004 3.964 3.960 -0.000 0.000 0.244 163 G C 0.778 175.664 174.900 -0.023 0.000 0.982 163 G CA 0.440 45.583 45.100 0.071 0.000 0.641 163 G HN 1.796 nan 8.290 nan 0.000 0.527 164 G N -0.060 108.550 108.800 -0.316 0.000 2.557 164 G HA2 0.803 4.763 3.960 -0.000 0.000 0.302 164 G HA3 0.803 4.763 3.960 -0.000 0.000 0.302 164 G C -2.111 172.700 174.900 -0.149 0.000 1.311 164 G CA -0.708 44.109 45.100 -0.472 0.000 1.030 164 G HN 0.249 nan 8.290 nan 0.000 0.509 165 P HA 0.210 nan 4.420 nan 0.000 0.277 165 P C 0.383 177.664 177.300 -0.031 0.000 1.271 165 P CA -0.105 62.962 63.100 -0.054 0.000 0.795 165 P CB 0.795 32.455 31.700 -0.067 0.000 1.101 166 T N -3.189 111.362 114.554 -0.005 0.000 2.816 166 T HA 0.244 4.594 4.350 -0.000 0.000 0.282 166 T C 0.882 175.575 174.700 -0.011 0.000 0.993 166 T CA -0.342 61.772 62.100 0.023 0.000 0.994 166 T CB -0.203 68.692 68.868 0.045 0.000 1.025 166 T HN 0.414 nan 8.240 nan 0.000 0.529 167 S N -0.946 114.748 115.700 -0.011 0.000 2.624 167 S HA 0.232 4.702 4.470 -0.000 0.000 0.246 167 S C -0.671 173.895 174.600 -0.056 0.000 1.072 167 S CA -0.848 57.322 58.200 -0.050 0.000 1.045 167 S CB -0.283 62.879 63.200 -0.063 0.000 0.851 167 S HN 0.676 nan 8.310 nan 0.000 0.480 168 D N 2.450 122.834 120.400 -0.027 0.000 2.441 168 D HA 0.462 5.102 4.640 -0.000 0.000 0.221 168 D C 1.174 177.429 176.300 -0.075 0.000 1.156 168 D CA -0.087 53.878 54.000 -0.058 0.000 0.896 168 D CB 1.508 42.319 40.800 0.020 0.000 1.028 168 D HN 0.377 nan 8.370 nan 0.000 0.509 169 A N 2.830 125.578 122.820 -0.120 0.000 1.898 169 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 169 A C 2.005 179.517 177.584 -0.119 0.000 1.181 169 A CA 0.629 52.602 52.037 -0.107 0.000 0.620 169 A CB -0.306 18.616 19.000 -0.132 0.000 0.819 169 A HN 0.509 nan 8.150 nan 0.000 0.442 170 I N -1.585 118.845 120.570 -0.233 0.000 2.315 170 I HA -0.220 3.950 4.170 -0.000 0.000 0.251 170 I C 1.140 177.108 176.117 -0.249 0.000 1.125 170 I CA 1.348 62.453 61.300 -0.324 0.000 1.392 170 I CB -0.292 37.375 38.000 -0.554 0.000 1.065 170 I HN 0.412 nan 8.210 nan 0.000 0.424 171 Y N 0.603 120.906 120.300 0.005 0.000 2.555 171 Y HA 0.299 4.849 4.550 -0.000 0.000 0.259 171 Y C 1.054 176.977 175.900 0.039 0.000 1.179 171 Y CA -0.672 57.439 58.100 0.018 0.000 1.230 171 Y CB -1.454 37.011 38.460 0.009 0.000 1.146 171 Y HN 0.274 nan 8.280 nan 0.000 0.526 172 N N -0.210 118.579 118.700 0.149 0.000 2.713 172 N HA -0.342 4.398 4.740 -0.000 0.000 0.251 172 N C 0.250 175.892 175.510 0.219 0.000 1.117 172 N CA 0.758 53.900 53.050 0.153 0.000 0.770 172 N CB -1.210 37.371 38.487 0.156 0.000 1.137 172 N HN 0.377 nan 8.380 nan 0.000 0.566 173 M N -2.446 117.239 119.600 0.142 0.000 2.856 173 M HA -0.275 4.205 4.480 -0.000 0.000 0.189 173 M C -0.127 176.191 176.300 0.031 0.000 0.612 173 M CA 1.874 57.213 55.300 0.065 0.000 0.673 173 M CB -1.163 31.433 32.600 -0.008 0.000 2.440 173 M HN 0.509 nan 8.290 nan 0.000 0.437 174 D N -1.929 118.529 120.400 0.097 0.000 2.497 174 D HA 0.400 5.040 4.640 -0.000 0.000 0.256 174 D C 0.968 177.301 176.300 0.055 0.000 1.273 174 D CA 0.735 54.771 54.000 0.059 0.000 0.812 174 D CB 0.132 40.994 40.800 0.102 0.000 1.190 174 D HN 0.481 nan 8.370 nan 0.000 0.524 175 G N 0.202 109.037 108.800 0.059 0.000 2.144 175 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.218 175 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.218 175 G C 0.306 175.210 174.900 0.007 0.000 0.988 175 G CA 0.334 45.421 45.100 -0.022 0.000 0.659 175 G HN 0.913 nan 8.290 nan 0.000 0.522 176 T N -1.569 113.043 114.554 0.097 0.000 2.942 176 T HA 0.786 5.136 4.350 -0.000 0.000 0.289 176 T C 0.087 174.891 174.700 0.175 0.000 1.044 176 T CA -0.984 61.184 62.100 0.113 0.000 1.023 176 T CB 2.530 71.477 68.868 0.131 0.000 1.123 176 T HN 0.467 nan 8.240 nan 0.000 0.512 177 L N 2.378 123.691 121.223 0.150 0.000 2.334 177 L HA 0.342 4.682 4.340 -0.000 0.000 0.277 177 L C 1.540 178.472 176.870 0.103 0.000 1.075 177 L CA -0.968 53.968 54.840 0.161 0.000 0.804 177 L CB 1.328 43.465 42.059 0.130 0.000 1.174 177 L HN 0.677 nan 8.230 nan 0.000 0.438 178 L N 3.214 124.481 121.223 0.074 0.000 2.013 178 L HA -0.137 4.203 4.340 -0.000 0.000 0.212 178 L C 2.086 178.971 176.870 0.024 0.000 1.073 178 L CA 2.457 57.316 54.840 0.031 0.000 0.753 178 L CB -0.884 41.172 42.059 -0.004 0.000 0.890 178 L HN 0.784 nan 8.230 nan 0.000 0.432 179 G N -0.994 107.823 108.800 0.029 0.000 2.462 179 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.220 179 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.220 179 G C 1.275 176.183 174.900 0.014 0.000 1.121 179 G CA 0.826 45.940 45.100 0.024 0.000 0.758 179 G HN 0.511 nan 8.290 nan 0.000 0.559 180 N N -0.058 118.657 118.700 0.025 0.000 2.398 180 N HA 0.060 4.800 4.740 -0.000 0.000 0.188 180 N C 1.460 176.982 175.510 0.020 0.000 1.122 180 N CA -0.109 52.950 53.050 0.015 0.000 0.866 180 N CB 0.312 38.813 38.487 0.023 0.000 0.970 180 N HN 0.130 nan 8.380 nan 0.000 0.462 181 L N 0.313 121.560 121.223 0.040 0.000 2.549 181 L HA 0.034 4.374 4.340 -0.000 0.000 0.229 181 L C 1.287 178.178 176.870 0.034 0.000 1.158 181 L CA 0.740 55.647 54.840 0.111 0.000 0.842 181 L CB -0.315 41.761 42.059 0.028 0.000 0.952 181 L HN 0.045 nan 8.230 nan 0.000 0.452 182 L N -1.349 119.812 121.223 -0.103 0.000 2.552 182 L HA -0.050 4.290 4.340 -0.000 0.000 0.227 182 L C 1.938 178.850 176.870 0.072 0.000 1.146 182 L CA 0.788 55.508 54.840 -0.199 0.000 0.858 182 L CB -0.634 41.304 42.059 -0.203 0.000 0.969 182 L HN 0.203 nan 8.230 nan 0.000 0.451 183 I N -1.594 118.945 120.570 -0.052 0.000 3.251 183 I HA -0.010 4.160 4.170 -0.000 0.000 0.277 183 I C 0.532 176.506 176.117 -0.239 0.000 1.268 183 I CA 0.426 61.625 61.300 -0.168 0.000 1.449 183 I CB -0.142 37.676 38.000 -0.305 0.000 1.083 183 I HN -0.145 nan 8.210 nan 0.000 0.464 184 F N 2.142 122.133 119.950 0.068 0.000 2.399 184 F HA 0.469 4.996 4.527 -0.000 0.000 0.328 184 F C -1.891 173.905 175.800 -0.006 0.000 1.084 184 F CA -2.974 55.045 58.000 0.031 0.000 1.053 184 F CB -0.139 38.866 39.000 0.008 0.000 1.209 184 F HN -0.163 nan 8.300 nan 0.000 0.502 185 P HA 0.047 nan 4.420 nan 0.000 0.261 185 P C -0.917 176.359 177.300 -0.041 0.000 1.203 185 P CA 0.632 63.643 63.100 -0.149 0.000 0.767 185 P CB -0.044 31.488 31.700 -0.279 0.000 0.785 186 H N 1.650 120.650 119.070 -0.118 0.000 2.960 186 H HA 0.708 5.264 4.556 -0.000 0.000 0.338 186 H C -1.508 173.714 175.328 -0.176 0.000 1.261 186 H CA -1.051 54.898 56.048 -0.165 0.000 1.136 186 H CB 1.945 31.574 29.762 -0.222 0.000 1.875 186 H HN 0.348 nan 8.280 nan 0.000 0.550 187 Q N 0.638 120.387 119.800 -0.085 0.000 2.435 187 Q HA 0.447 4.787 4.340 -0.000 0.000 0.282 187 Q C -2.058 173.870 176.000 -0.120 0.000 1.020 187 Q CA -0.610 55.148 55.803 -0.075 0.000 0.820 187 Q CB 2.795 31.499 28.738 -0.057 0.000 1.436 187 Q HN 0.435 nan 8.270 nan 0.000 0.395 188 F N 1.805 121.809 119.950 0.090 0.000 2.470 188 F HA 0.571 5.098 4.527 -0.000 0.000 0.329 188 F C 0.026 175.841 175.800 0.026 0.000 1.072 188 F CA -0.628 57.407 58.000 0.059 0.000 0.989 188 F CB 1.351 40.392 39.000 0.069 0.000 1.193 188 F HN 0.390 nan 8.300 nan 0.000 0.481 189 I N 2.976 123.702 120.570 0.259 0.000 2.555 189 I HA 0.171 4.341 4.170 -0.000 0.000 0.275 189 I C -0.667 175.556 176.117 0.177 0.000 1.082 189 I CA -0.438 60.950 61.300 0.146 0.000 1.167 189 I CB 0.457 38.491 38.000 0.056 0.000 1.312 189 I HN 0.416 nan 8.210 nan 0.000 0.493 190 N N 6.387 125.180 118.700 0.154 0.000 2.500 190 N HA 0.233 4.973 4.740 -0.000 0.000 0.236 190 N C 1.094 176.670 175.510 0.109 0.000 1.022 190 N CA -0.385 52.736 53.050 0.119 0.000 0.935 190 N CB 0.903 39.419 38.487 0.047 0.000 1.147 190 N HN 0.400 nan 8.380 nan 0.000 0.512 191 M N 2.599 122.288 119.600 0.148 0.000 2.116 191 M HA -0.282 4.197 4.480 -0.000 0.000 0.255 191 M C 1.607 177.950 176.300 0.072 0.000 1.075 191 M CA 1.743 57.116 55.300 0.123 0.000 1.087 191 M CB -1.007 31.683 32.600 0.150 0.000 1.340 191 M HN 0.593 nan 8.290 nan 0.000 0.402 192 R N -0.903 119.633 120.500 0.059 0.000 2.241 192 R HA -0.025 4.314 4.340 -0.000 0.000 0.224 192 R C 1.318 177.629 176.300 0.018 0.000 1.101 192 R CA 1.625 57.741 56.100 0.027 0.000 0.995 192 R CB -0.604 29.703 30.300 0.013 0.000 0.870 192 R HN 0.314 nan 8.270 nan 0.000 0.463 193 T N -0.734 113.839 114.554 0.031 0.000 3.330 193 T HA 0.103 4.453 4.350 -0.000 0.000 0.240 193 T C 0.279 175.000 174.700 0.036 0.000 0.988 193 T CA -0.144 61.973 62.100 0.028 0.000 1.253 193 T CB -0.125 68.760 68.868 0.030 0.000 1.163 193 T HN 0.125 nan 8.240 nan 0.000 0.382 194 N N 1.270 120.000 118.700 0.050 0.000 2.317 194 N HA 0.301 5.041 4.740 -0.000 0.000 0.245 194 N C 0.700 176.236 175.510 0.044 0.000 1.294 194 N CA 0.214 53.295 53.050 0.053 0.000 0.924 194 N CB 0.517 39.048 38.487 0.073 0.000 1.186 194 N HN 0.401 nan 8.380 nan 0.000 0.495 195 N N -2.347 116.371 118.700 0.029 0.000 2.121 195 N HA 0.037 4.777 4.740 -0.000 0.000 0.254 195 N C -1.097 174.399 175.510 -0.023 0.000 1.140 195 N CA 0.063 53.121 53.050 0.014 0.000 0.785 195 N CB 0.542 39.037 38.487 0.013 0.000 1.564 195 N HN 0.592 nan 8.380 nan 0.000 0.536 196 T N -1.211 113.320 114.554 -0.038 0.000 2.778 196 T HA 0.837 5.187 4.350 -0.000 0.000 0.293 196 T C -1.404 173.243 174.700 -0.088 0.000 1.144 196 T CA -0.748 61.271 62.100 -0.135 0.000 1.010 196 T CB 2.124 70.874 68.868 -0.197 0.000 1.325 196 T HN 0.134 nan 8.240 nan 0.000 0.515 197 A N 0.645 123.366 122.820 -0.164 0.000 2.437 197 A HA 0.739 5.059 4.320 -0.000 0.000 0.293 197 A C -0.563 176.974 177.584 -0.078 0.000 1.038 197 A CA -0.747 51.239 52.037 -0.086 0.000 0.708 197 A CB 1.564 20.514 19.000 -0.083 0.000 1.251 197 A HN 0.847 nan 8.150 nan 0.000 0.409 198 T N 2.701 117.265 114.554 0.017 0.000 2.841 198 T HA 0.650 5.000 4.350 -0.000 0.000 0.285 198 T C -0.671 174.038 174.700 0.016 0.000 0.991 198 T CA -0.073 62.078 62.100 0.085 0.000 0.966 198 T CB 0.645 69.618 68.868 0.176 0.000 0.962 198 T HN 0.477 nan 8.240 nan 0.000 0.438 199 I N 2.871 123.438 120.570 -0.006 0.000 2.478 199 I HA 0.406 4.576 4.170 -0.000 0.000 0.287 199 I C -0.648 175.417 176.117 -0.086 0.000 1.042 199 I CA -1.167 60.097 61.300 -0.059 0.000 1.067 199 I CB 2.164 40.121 38.000 -0.072 0.000 1.233 199 I HN 0.271 nan 8.210 nan 0.000 0.431 200 V N 6.881 126.691 119.914 -0.173 0.000 2.383 200 V HA 0.331 4.451 4.120 -0.000 0.000 0.275 200 V C 0.047 175.981 176.094 -0.266 0.000 1.036 200 V CA -0.639 61.472 62.300 -0.313 0.000 0.889 200 V CB 1.516 32.931 31.823 -0.681 0.000 0.985 200 V HN 0.413 nan 8.190 nan 0.000 0.459 201 V N 7.934 127.743 119.914 -0.176 0.000 2.357 201 V HA 0.422 4.542 4.120 -0.000 0.000 0.284 201 V C -1.915 174.116 176.094 -0.105 0.000 1.018 201 V CA -1.566 60.689 62.300 -0.075 0.000 0.841 201 V CB 1.615 33.483 31.823 0.075 0.000 0.991 201 V HN 0.716 nan 8.190 nan 0.000 0.437 202 P HA 0.191 nan 4.420 nan 0.000 0.279 202 P C -1.143 176.166 177.300 0.014 0.000 1.276 202 P CA -0.608 62.458 63.100 -0.058 0.000 0.801 202 P CB 1.002 32.695 31.700 -0.013 0.000 1.127 203 Y N 0.935 121.174 120.300 -0.102 0.000 2.436 203 Y HA 0.344 4.894 4.550 -0.000 0.000 0.336 203 Y C -0.174 175.705 175.900 -0.034 0.000 1.049 203 Y CA 0.049 58.100 58.100 -0.082 0.000 1.294 203 Y CB -0.347 38.050 38.460 -0.106 0.000 1.179 203 Y HN 0.092 nan 8.280 nan 0.000 0.520 204 I N 7.242 127.493 120.570 -0.531 0.000 2.410 204 I HA 0.346 4.516 4.170 -0.000 0.000 0.286 204 I C -0.615 175.174 176.117 -0.547 0.000 1.009 204 I CA -0.463 60.596 61.300 -0.402 0.000 1.111 204 I CB 1.284 39.172 38.000 -0.186 0.000 1.262 204 I HN 0.628 nan 8.210 nan 0.000 0.443 205 N N 2.137 120.571 118.700 -0.442 0.000 3.127 205 N HA 0.192 4.932 4.740 -0.000 0.000 0.239 205 N C 0.154 175.604 175.510 -0.100 0.000 1.407 205 N CA -0.320 52.566 53.050 -0.272 0.000 0.891 205 N CB 1.811 40.060 38.487 -0.396 0.000 1.447 205 N HN 0.403 nan 8.380 nan 0.000 0.507 206 S N -1.217 114.471 115.700 -0.021 0.000 2.593 206 S HA 0.225 4.695 4.470 -0.000 0.000 0.217 206 S C 0.755 175.375 174.600 0.033 0.000 0.966 206 S CA 0.293 58.493 58.200 0.001 0.000 0.914 206 S CB -0.643 62.557 63.200 0.000 0.000 0.776 206 S HN 0.545 nan 8.310 nan 0.000 0.523 207 V N -2.630 117.326 119.914 0.070 0.000 2.769 207 V HA 0.593 4.713 4.120 -0.000 0.000 0.312 207 V C -2.209 173.990 176.094 0.174 0.000 1.061 207 V CA -2.325 60.036 62.300 0.102 0.000 0.931 207 V CB 1.535 33.419 31.823 0.102 0.000 1.010 207 V HN -0.131 nan 8.190 nan 0.000 0.433 208 P HA 0.053 nan 4.420 nan 0.000 0.215 208 P C 0.330 177.721 177.300 0.152 0.000 1.157 208 P CA 1.243 64.433 63.100 0.150 0.000 0.868 208 P CB 0.411 32.155 31.700 0.073 0.000 0.788 209 I N -2.177 118.451 120.570 0.097 0.000 3.042 209 I HA 0.441 4.611 4.170 -0.000 0.000 0.310 209 I C -1.012 175.174 176.117 0.115 0.000 1.117 209 I CA -0.903 60.412 61.300 0.026 0.000 1.003 209 I CB 2.458 40.437 38.000 -0.035 0.000 1.228 209 I HN -0.248 nan 8.210 nan 0.000 0.443 210 D N 1.291 121.759 120.400 0.113 0.000 2.677 210 D HA 0.249 4.889 4.640 -0.000 0.000 0.298 210 D C -1.466 174.908 176.300 0.124 0.000 1.250 210 D CA -0.225 53.870 54.000 0.158 0.000 0.888 210 D CB 2.335 43.297 40.800 0.270 0.000 1.397 210 D HN 0.326 nan 8.370 nan 0.000 0.461 211 S N 0.495 116.279 115.700 0.140 0.000 2.474 211 S HA 0.206 4.676 4.470 -0.000 0.000 0.276 211 S C 1.296 175.971 174.600 0.124 0.000 1.227 211 S CA -0.239 58.030 58.200 0.116 0.000 1.050 211 S CB 0.259 63.528 63.200 0.115 0.000 0.939 211 S HN 0.405 nan 8.310 nan 0.000 0.490 212 M N 3.767 123.410 119.600 0.071 0.000 2.619 212 M HA -0.002 4.478 4.480 -0.000 0.000 0.251 212 M C 1.923 178.244 176.300 0.036 0.000 1.106 212 M CA 0.944 56.277 55.300 0.054 0.000 1.086 212 M CB -0.200 32.416 32.600 0.027 0.000 1.465 212 M HN 0.908 nan 8.290 nan 0.000 0.506 213 T N -2.060 112.520 114.554 0.043 0.000 3.034 213 T HA 0.036 4.386 4.350 -0.000 0.000 0.248 213 T C 1.626 176.513 174.700 0.311 0.000 1.040 213 T CA -0.063 62.108 62.100 0.119 0.000 1.107 213 T CB -0.180 68.707 68.868 0.032 0.000 0.932 213 T HN 0.493 nan 8.240 nan 0.000 0.474 214 R N 0.702 121.365 120.500 0.271 0.000 2.334 214 R HA 0.284 4.624 4.340 -0.000 0.000 0.220 214 R C 0.363 176.856 176.300 0.322 0.000 0.917 214 R CA -0.195 56.106 56.100 0.335 0.000 1.073 214 R CB -0.284 30.161 30.300 0.241 0.000 1.056 214 R HN 0.611 nan 8.270 nan 0.000 0.506 215 H N 0.242 119.392 119.070 0.134 0.000 3.128 215 H HA 0.271 4.827 4.556 -0.000 0.000 0.336 215 H C -1.332 174.024 175.328 0.045 0.000 1.026 215 H CA -0.869 55.222 56.048 0.072 0.000 1.376 215 H CB 1.477 31.285 29.762 0.077 0.000 1.882 215 H HN 0.082 nan 8.280 nan 0.000 0.479 216 N N 3.782 122.399 118.700 -0.138 0.000 2.426 216 N HA 0.059 4.799 4.740 -0.000 0.000 0.275 216 N C 0.443 175.709 175.510 -0.406 0.000 1.019 216 N CA -0.432 52.482 53.050 -0.226 0.000 0.941 216 N CB 1.324 39.714 38.487 -0.161 0.000 1.123 216 N HN 0.680 nan 8.380 nan 0.000 0.486 217 N N 0.346 118.846 118.700 -0.333 0.000 2.376 217 N HA -0.019 4.721 4.740 -0.000 0.000 0.177 217 N C 0.700 176.146 175.510 -0.107 0.000 1.024 217 N CA 0.700 53.583 53.050 -0.279 0.000 0.893 217 N CB 0.580 38.979 38.487 -0.146 0.000 0.980 217 N HN 0.435 nan 8.380 nan 0.000 0.439 218 V N -2.662 117.213 119.914 -0.066 0.000 3.242 218 V HA 0.675 4.795 4.120 -0.000 0.000 0.298 218 V C -1.138 174.927 176.094 -0.049 0.000 1.352 218 V CA -1.193 61.078 62.300 -0.048 0.000 1.052 218 V CB 1.920 33.727 31.823 -0.027 0.000 1.101 218 V HN 0.119 nan 8.190 nan 0.000 0.446 219 S N 1.934 117.607 115.700 -0.046 0.000 2.733 219 S HA 0.688 5.158 4.470 -0.000 0.000 0.294 219 S C -1.037 173.549 174.600 -0.023 0.000 1.149 219 S CA -0.557 57.644 58.200 0.001 0.000 1.034 219 S CB 1.290 64.547 63.200 0.095 0.000 1.015 219 S HN 1.826 nan 8.310 nan 0.000 0.486 220 L N 3.805 125.051 121.223 0.038 0.000 2.360 220 L HA 0.669 5.009 4.340 -0.000 0.000 0.276 220 L C -0.467 176.510 176.870 0.179 0.000 1.121 220 L CA 0.119 54.994 54.840 0.059 0.000 0.845 220 L CB 0.714 42.792 42.059 0.032 0.000 1.143 220 L HN 0.950 nan 8.230 nan 0.000 0.452 221 M N 5.210 124.860 119.600 0.083 0.000 2.253 221 M HA 0.528 5.008 4.480 -0.000 0.000 0.314 221 M C -1.527 174.843 176.300 0.117 0.000 1.019 221 M CA -0.517 54.841 55.300 0.097 0.000 0.932 221 M CB 1.762 34.335 32.600 -0.044 0.000 1.606 221 M HN 0.392 nan 8.290 nan 0.000 0.430 222 V N 5.602 125.663 119.914 0.246 0.000 2.350 222 V HA 0.531 4.651 4.120 -0.000 0.000 0.285 222 V C -0.894 175.298 176.094 0.164 0.000 1.014 222 V CA -0.678 61.763 62.300 0.235 0.000 0.831 222 V CB 1.563 33.633 31.823 0.411 0.000 1.000 222 V HN 0.618 nan 8.190 nan 0.000 0.433 223 V N 7.277 127.191 119.914 0.001 0.000 2.443 223 V HA 0.421 4.541 4.120 -0.000 0.000 0.293 223 V C -2.472 173.554 176.094 -0.114 0.000 1.021 223 V CA -2.131 60.111 62.300 -0.098 0.000 0.848 223 V CB 2.142 33.913 31.823 -0.087 0.000 0.998 223 V HN 0.654 nan 8.190 nan 0.000 0.424 224 P HA 0.285 nan 4.420 nan 0.000 0.271 224 P C 0.421 177.738 177.300 0.028 0.000 1.226 224 P CA 0.159 63.203 63.100 -0.094 0.000 0.765 224 P CB 1.126 32.827 31.700 0.001 0.000 0.835 225 I N 1.554 122.185 120.570 0.101 0.000 3.136 225 I HA 0.111 4.281 4.170 -0.000 0.000 0.262 225 I C 1.071 177.258 176.117 0.117 0.000 1.132 225 I CA 0.394 61.755 61.300 0.102 0.000 1.450 225 I CB -0.829 37.257 38.000 0.143 0.000 1.315 225 I HN 0.230 nan 8.210 nan 0.000 0.460 226 A N 3.849 126.765 122.820 0.160 0.000 2.276 226 A HA 0.519 4.839 4.320 -0.000 0.000 0.300 226 A C -2.341 175.385 177.584 0.237 0.000 1.235 226 A CA -1.255 50.875 52.037 0.154 0.000 0.867 226 A CB -0.400 18.678 19.000 0.130 0.000 1.137 226 A HN 0.005 nan 8.150 nan 0.000 0.527 227 P HA 0.122 nan 4.420 nan 0.000 0.267 227 P C -0.203 177.155 177.300 0.097 0.000 1.200 227 P CA -0.281 62.920 63.100 0.169 0.000 0.772 227 P CB 0.383 32.127 31.700 0.075 0.000 0.855 228 L N 2.632 123.818 121.223 -0.061 0.000 2.410 228 L HA 0.220 4.560 4.340 -0.000 0.000 0.273 228 L C -0.083 176.637 176.870 -0.251 0.000 1.144 228 L CA 0.504 55.064 54.840 -0.467 0.000 0.863 228 L CB -0.776 40.536 42.059 -1.245 0.000 1.140 228 L HN 0.383 nan 8.230 nan 0.000 0.463 229 N N 4.127 122.714 118.700 -0.188 0.000 2.576 229 N HA 0.654 5.394 4.740 -0.000 0.000 0.269 229 N C -1.042 174.342 175.510 -0.211 0.000 1.058 229 N CA -0.450 52.513 53.050 -0.146 0.000 0.860 229 N CB 1.047 39.487 38.487 -0.079 0.000 1.249 229 N HN 0.912 nan 8.380 nan 0.000 0.525 230 A N 3.535 126.186 122.820 -0.282 0.000 2.286 230 A HA 0.596 4.916 4.320 -0.000 0.000 0.286 230 A C -2.211 175.133 177.584 -0.400 0.000 1.097 230 A CA -1.154 50.555 52.037 -0.546 0.000 0.821 230 A CB 0.153 18.923 19.000 -0.384 0.000 1.076 230 A HN 0.518 nan 8.150 nan 0.000 0.490 231 P HA 0.105 nan 4.420 nan 0.000 0.272 231 P C -0.182 177.012 177.300 -0.176 0.000 1.240 231 P CA -0.001 62.964 63.100 -0.225 0.000 0.791 231 P CB 0.080 31.654 31.700 -0.210 0.000 0.978 232 T N 1.229 115.708 114.554 -0.125 0.000 2.829 232 T HA 0.314 4.664 4.350 -0.000 0.000 0.293 232 T C 1.376 176.014 174.700 -0.104 0.000 0.970 232 T CA 1.671 63.712 62.100 -0.099 0.000 1.168 232 T CB -0.690 68.135 68.868 -0.072 0.000 0.911 232 T HN 0.807 nan 8.240 nan 0.000 0.535 233 G N 3.177 111.926 108.800 -0.086 0.000 2.176 233 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.253 233 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.253 233 G C 0.474 175.330 174.900 -0.074 0.000 0.979 233 G CA 0.166 45.222 45.100 -0.074 0.000 0.641 233 G HN 0.788 nan 8.290 nan 0.000 0.530 234 S N -0.470 115.176 115.700 -0.091 0.000 2.652 234 S HA 0.634 5.104 4.470 -0.000 0.000 0.270 234 S C 0.827 175.400 174.600 -0.044 0.000 1.243 234 S CA 0.625 58.784 58.200 -0.068 0.000 0.999 234 S CB 1.295 64.434 63.200 -0.102 0.000 0.973 234 S HN 1.085 nan 8.310 nan 0.000 0.544 235 S N 2.277 117.974 115.700 -0.005 0.000 2.516 235 S HA 0.206 4.676 4.470 -0.000 0.000 0.282 235 S C -1.759 172.838 174.600 -0.005 0.000 1.286 235 S CA -1.210 56.992 58.200 0.002 0.000 1.066 235 S CB 0.341 63.554 63.200 0.022 0.000 0.884 235 S HN 0.477 nan 8.310 nan 0.000 0.491 236 P HA 0.072 nan 4.420 nan 0.000 0.242 236 P C 0.207 177.479 177.300 -0.046 0.000 1.198 236 P CA 0.496 63.568 63.100 -0.048 0.000 0.756 236 P CB -0.478 31.199 31.700 -0.039 0.000 0.911 237 T N -3.315 111.234 114.554 -0.008 0.000 2.865 237 T HA 0.678 5.028 4.350 -0.000 0.000 0.294 237 T C -1.225 173.498 174.700 0.038 0.000 1.119 237 T CA -0.923 61.182 62.100 0.009 0.000 1.007 237 T CB 1.603 70.505 68.868 0.058 0.000 1.225 237 T HN -0.223 nan 8.240 nan 0.000 0.515 238 L N 1.950 123.224 121.223 0.084 0.000 2.455 238 L HA 0.699 5.039 4.340 -0.000 0.000 0.264 238 L C -2.560 174.430 176.870 0.199 0.000 0.968 238 L CA -1.912 53.003 54.840 0.124 0.000 0.827 238 L CB 2.624 44.765 42.059 0.136 0.000 1.317 238 L HN 0.580 nan 8.230 nan 0.000 0.407 239 P HA 0.385 nan 4.420 nan 0.000 0.282 239 P C -1.317 176.016 177.300 0.054 0.000 1.259 239 P CA -0.415 62.735 63.100 0.083 0.000 0.826 239 P CB 1.883 33.604 31.700 0.036 0.000 1.064 240 V N 2.045 121.926 119.914 -0.055 0.000 2.444 240 V HA 0.349 4.469 4.120 -0.000 0.000 0.294 240 V C 0.207 176.184 176.094 -0.196 0.000 1.022 240 V CA -0.215 61.994 62.300 -0.152 0.000 0.850 240 V CB 1.560 33.172 31.823 -0.351 0.000 0.992 240 V HN 0.555 nan 8.190 nan 0.000 0.426 241 T N 4.189 118.640 114.554 -0.171 0.000 2.823 241 T HA 0.639 4.989 4.350 -0.000 0.000 0.279 241 T C -0.437 174.111 174.700 -0.253 0.000 0.998 241 T CA -0.486 61.504 62.100 -0.183 0.000 0.994 241 T CB 1.925 70.723 68.868 -0.116 0.000 0.960 241 T HN 0.321 nan 8.240 nan 0.000 0.448 242 V N 3.418 123.142 119.914 -0.316 0.000 2.378 242 V HA 0.468 4.588 4.120 -0.000 0.000 0.288 242 V C 0.011 175.952 176.094 -0.255 0.000 1.016 242 V CA -0.636 61.427 62.300 -0.395 0.000 0.840 242 V CB 1.696 33.055 31.823 -0.774 0.000 0.994 242 V HN 1.001 nan 8.190 nan 0.000 0.431 243 T N 6.775 121.244 114.554 -0.142 0.000 2.797 243 T HA 0.729 5.079 4.350 -0.000 0.000 0.279 243 T C -0.409 174.353 174.700 0.103 0.000 0.991 243 T CA -0.173 61.918 62.100 -0.015 0.000 0.979 243 T CB 1.027 69.870 68.868 -0.041 0.000 0.943 243 T HN 0.400 nan 8.240 nan 0.000 0.444 244 I N 2.217 122.889 120.570 0.171 0.000 2.533 244 I HA 0.665 4.835 4.170 -0.000 0.000 0.290 244 I C -0.385 175.827 176.117 0.159 0.000 1.056 244 I CA -1.159 60.234 61.300 0.155 0.000 1.057 244 I CB 1.960 39.918 38.000 -0.070 0.000 1.240 244 I HN 0.662 nan 8.210 nan 0.000 0.423 245 A N 7.381 130.180 122.820 -0.034 0.000 2.311 245 A HA 0.799 5.119 4.320 -0.000 0.000 0.306 245 A C -2.784 174.688 177.584 -0.187 0.000 1.189 245 A CA -1.691 50.125 52.037 -0.369 0.000 0.791 245 A CB 0.844 19.036 19.000 -1.347 0.000 1.172 245 A HN 0.317 nan 8.150 nan 0.000 0.481 246 P HA 0.310 nan 4.420 nan 0.000 0.271 246 P C -0.437 176.736 177.300 -0.212 0.000 1.216 246 P CA 0.217 63.215 63.100 -0.171 0.000 0.771 246 P CB 0.715 32.295 31.700 -0.199 0.000 0.864 247 M N 1.273 120.702 119.600 -0.285 0.000 2.327 247 M HA 0.495 4.975 4.480 -0.000 0.000 0.298 247 M C -0.774 175.336 176.300 -0.316 0.000 1.065 247 M CA -0.704 54.450 55.300 -0.244 0.000 0.916 247 M CB 1.324 33.802 32.600 -0.204 0.000 1.630 247 M HN 0.338 nan 8.290 nan 0.000 0.442 248 C N 0.780 119.881 119.300 -0.332 0.000 4.529 248 C HA -0.124 4.336 4.460 -0.000 0.000 0.296 248 C C 0.657 175.323 174.990 -0.540 0.000 1.353 248 C CA 0.839 59.443 59.018 -0.691 0.000 2.011 248 C CB -3.204 24.036 27.740 -0.834 0.000 1.235 248 C HN 1.030 nan 8.230 nan 0.000 0.784 249 T N 1.379 115.781 114.554 -0.253 0.000 2.916 249 T HA 0.394 4.744 4.350 -0.000 0.000 0.303 249 T C 0.053 174.601 174.700 -0.255 0.000 1.025 249 T CA 0.527 62.463 62.100 -0.273 0.000 1.142 249 T CB 1.176 69.979 68.868 -0.110 0.000 0.947 249 T HN 0.562 nan 8.240 nan 0.000 0.544 250 E N 0.926 120.811 120.200 -0.524 0.000 2.293 250 E HA 0.573 4.923 4.350 -0.000 0.000 0.270 250 E C -1.314 174.803 176.600 -0.805 0.000 0.879 250 E CA -0.632 55.518 56.400 -0.417 0.000 0.756 250 E CB 1.580 31.170 29.700 -0.182 0.000 1.208 250 E HN 0.416 nan 8.360 nan 0.000 0.428 251 F N 0.233 120.047 119.950 -0.227 0.000 2.588 251 F HA 0.636 5.163 4.527 -0.000 0.000 0.314 251 F C 0.005 175.634 175.800 -0.285 0.000 1.069 251 F CA -0.321 57.432 58.000 -0.412 0.000 0.931 251 F CB 2.481 40.904 39.000 -0.962 0.000 1.260 251 F HN 0.297 nan 8.300 nan 0.000 0.465 252 T N -1.426 113.181 114.554 0.088 0.000 2.769 252 T HA 0.551 4.901 4.350 -0.000 0.000 0.306 252 T C -0.095 174.768 174.700 0.273 0.000 1.400 252 T CA -0.568 61.643 62.100 0.186 0.000 1.007 252 T CB 1.317 70.234 68.868 0.081 0.000 1.392 252 T HN 1.210 nan 8.240 nan 0.000 0.500 253 G N 0.948 109.868 108.800 0.200 0.000 2.298 253 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.287 253 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.287 253 G C -0.003 174.974 174.900 0.127 0.000 1.075 253 G CA -0.078 45.105 45.100 0.138 0.000 0.960 253 G HN 0.939 nan 8.290 nan 0.000 0.502 254 I N 0.296 120.937 120.570 0.117 0.000 2.692 254 I HA 0.507 4.677 4.170 -0.000 0.000 0.284 254 I C 1.101 177.190 176.117 -0.047 0.000 1.159 254 I CA 0.338 61.570 61.300 -0.113 0.000 1.423 254 I CB 0.357 38.230 38.000 -0.212 0.000 1.380 254 I HN 0.733 nan 8.210 nan 0.000 0.580 255 R N 3.045 123.522 120.500 -0.039 0.000 4.091 255 R HA 0.302 4.642 4.340 -0.000 0.000 0.252 255 R C -1.248 175.113 176.300 0.101 0.000 0.962 255 R CA -0.666 55.447 56.100 0.021 0.000 0.763 255 R CB 0.177 30.485 30.300 0.015 0.000 1.819 255 R HN 0.479 nan 8.270 nan 0.000 0.382 256 S N 0.545 116.280 115.700 0.058 0.000 2.603 256 S HA 0.295 4.765 4.470 -0.000 0.000 0.268 256 S C 0.165 174.698 174.600 -0.110 0.000 1.317 256 S CA -0.821 57.406 58.200 0.045 0.000 1.012 256 S CB 0.848 64.055 63.200 0.010 0.000 0.926 256 S HN 0.521 nan 8.310 nan 0.000 0.539 257 R N 1.258 121.566 120.500 -0.320 0.000 2.480 257 R HA 0.040 4.380 4.340 -0.000 0.000 0.303 257 R C 0.321 176.499 176.300 -0.203 0.000 0.985 257 R CA 0.191 55.978 56.100 -0.522 0.000 1.051 257 R CB -0.001 29.944 30.300 -0.592 0.000 0.935 257 R HN 0.684 nan 8.270 nan 0.000 0.410 258 S N 4.197 119.842 115.700 -0.092 0.000 2.558 258 S HA 0.036 4.506 4.470 -0.000 0.000 0.291 258 S C 0.245 174.878 174.600 0.056 0.000 1.306 258 S CA -0.155 58.070 58.200 0.041 0.000 1.056 258 S CB 0.246 63.524 63.200 0.130 0.000 0.836 258 S HN 0.510 nan 8.310 nan 0.000 0.504 259 I N 5.764 126.345 120.570 0.018 0.000 2.354 259 I HA 0.345 4.515 4.170 -0.000 0.000 0.286 259 I C -0.110 175.999 176.117 -0.014 0.000 1.007 259 I CA -0.743 60.546 61.300 -0.019 0.000 1.167 259 I CB 1.357 39.329 38.000 -0.048 0.000 1.320 259 I HN 0.450 nan 8.210 nan 0.000 0.458 260 V N 4.412 124.323 119.914 -0.005 0.000 2.919 260 V HA 0.697 4.817 4.120 -0.000 0.000 0.316 260 V C -2.432 173.593 176.094 -0.116 0.000 1.077 260 V CA -2.150 60.123 62.300 -0.045 0.000 0.977 260 V CB 1.063 32.962 31.823 0.128 0.000 1.039 260 V HN 0.507 nan 8.190 nan 0.000 0.441 261 P HA 0.584 nan 4.420 nan 0.000 0.267 261 P C -0.517 176.718 177.300 -0.109 0.000 1.205 261 P CA 0.462 63.435 63.100 -0.211 0.000 0.765 261 P CB 0.846 32.328 31.700 -0.363 0.000 0.828 262 Q N 0.000 119.747 119.800 -0.088 0.000 2.315 262 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 262 Q CA 0.000 55.767 55.803 -0.060 0.000 1.022 262 Q CB 0.000 28.717 28.738 -0.035 0.000 1.108 262 Q HN 0.000 nan 8.270 nan 0.000 0.481