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 3k31_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMRTGMLMEG KKGVIIGVAN DKSLAWGIAK AVCAQGAEVA LTYLSETFKK DATA SEQUENCE RVDPLAESLG VKLTVPCDVS DAESVDNMFK VLAEEWGSLD FVVHAVAFSD DATA SEQUENCE KNELKGRYVD TSLGNFLTSM HISCYSFTYI ASKAEPLMTN GGSILTLSYY DATA SEQUENCE GAEKVVPHYN VMGVCKAALE ASVKYLAVDL GKQQIRVNAI SAGPVRTLAS DATA SEQUENCE SGISDFHYIL TWNKYNSPLR RNTTLDDVGG AALYLLSDLG RGTTGETVHV DATA SEQUENCE DCGYHVVGMK SV 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.609 174.600 0.015 0.000 1.055 0 S CA 0.000 58.221 58.200 0.035 0.000 1.107 0 S CB 0.000 63.230 63.200 0.051 0.000 0.593 1 M N 3.450 123.057 119.600 0.012 0.000 2.227 1 M HA 0.683 5.164 4.480 0.000 0.000 0.349 1 M C 0.297 176.592 176.300 -0.007 0.000 1.443 1 M CA -0.160 55.143 55.300 0.004 0.000 1.110 1 M CB -0.688 31.916 32.600 0.006 0.000 1.773 1 M HN 0.466 nan 8.290 nan 0.000 0.463 2 R N 3.043 123.538 120.500 -0.008 0.000 2.389 2 R HA 0.339 4.679 4.340 0.000 0.000 0.295 2 R C 0.841 177.132 176.300 -0.015 0.000 1.075 2 R CA 0.978 57.068 56.100 -0.016 0.000 1.005 2 R CB 0.689 30.981 30.300 -0.012 0.000 0.987 2 R HN 0.994 nan 8.270 nan 0.000 0.452 3 T N -0.173 114.369 114.554 -0.021 0.000 3.003 3 T HA 0.329 4.679 4.350 0.000 0.000 0.261 3 T C 0.613 175.301 174.700 -0.020 0.000 1.003 3 T CA 0.151 62.240 62.100 -0.019 0.000 0.917 3 T CB 0.750 69.606 68.868 -0.021 0.000 1.084 3 T HN 0.600 nan 8.240 nan 0.000 0.522 4 G N 0.392 109.178 108.800 -0.023 0.000 2.606 4 G HA2 0.554 4.515 3.960 0.000 0.000 0.300 4 G HA3 0.554 4.515 3.960 0.000 0.000 0.300 4 G C -0.719 174.166 174.900 -0.025 0.000 1.360 4 G CA -0.840 44.246 45.100 -0.023 0.000 0.783 4 G HN 0.158 nan 8.290 nan 0.000 0.484 5 M N 0.597 120.182 119.600 -0.025 0.000 2.603 5 M HA 0.228 4.708 4.480 0.000 0.000 0.380 5 M C 1.334 177.617 176.300 -0.030 0.000 1.158 5 M CA -0.247 55.038 55.300 -0.025 0.000 0.921 5 M CB 0.838 33.426 32.600 -0.020 0.000 1.417 5 M HN 0.333 nan 8.290 nan 0.000 0.523 6 L N 1.096 122.298 121.223 -0.035 0.000 2.131 6 L HA -0.023 4.317 4.340 0.000 0.000 0.210 6 L C 1.687 178.525 176.870 -0.052 0.000 1.092 6 L CA 1.843 56.658 54.840 -0.040 0.000 0.759 6 L CB -0.102 41.931 42.059 -0.043 0.000 0.903 6 L HN 0.372 nan 8.230 nan 0.000 0.435 7 M N -1.059 118.506 119.600 -0.059 0.000 2.475 7 M HA 0.178 4.659 4.480 0.000 0.000 0.283 7 M C 0.243 176.524 176.300 -0.032 0.000 1.165 7 M CA -0.275 54.988 55.300 -0.061 0.000 0.976 7 M CB -0.456 32.087 32.600 -0.095 0.000 1.428 7 M HN 0.021 nan 8.290 nan 0.000 0.495 8 E N 1.346 121.526 120.200 -0.032 0.000 2.480 8 E HA 0.265 4.615 4.350 0.000 0.000 0.258 8 E C 1.292 177.872 176.600 -0.033 0.000 0.984 8 E CA 1.549 57.931 56.400 -0.029 0.000 0.930 8 E CB 0.097 29.782 29.700 -0.026 0.000 0.936 8 E HN 0.623 nan 8.360 nan 0.000 0.466 9 G N 4.055 112.828 108.800 -0.045 0.000 2.179 9 G HA2 -0.299 3.662 3.960 0.000 0.000 0.260 9 G HA3 -0.299 3.662 3.960 0.000 0.000 0.260 9 G C -0.116 174.738 174.900 -0.077 0.000 0.977 9 G CA 0.473 45.535 45.100 -0.063 0.000 0.641 9 G HN 0.496 nan 8.290 nan 0.000 0.533 10 K N 0.646 121.021 120.400 -0.042 0.000 2.183 10 K HA 0.539 4.859 4.320 0.000 0.000 0.274 10 K C -0.033 176.529 176.600 -0.063 0.000 1.009 10 K CA -0.402 55.887 56.287 0.004 0.000 0.888 10 K CB 1.323 33.902 32.500 0.132 0.000 1.078 10 K HN 0.161 nan 8.250 nan 0.000 0.459 11 K N 1.192 121.421 120.400 -0.286 0.000 2.270 11 K HA 0.580 4.900 4.320 0.000 0.000 0.255 11 K C -0.333 175.739 176.600 -0.879 0.000 0.936 11 K CA -0.852 54.989 56.287 -0.743 0.000 0.809 11 K CB 2.118 33.851 32.500 -1.278 0.000 1.131 11 K HN 0.797 nan 8.250 nan 0.000 0.427 12 G N 0.303 108.462 108.800 -1.069 0.000 2.623 12 G HA2 0.441 4.402 3.960 0.000 0.000 0.290 12 G HA3 0.441 4.402 3.960 0.000 0.000 0.290 12 G C -1.947 172.685 174.900 -0.447 0.000 1.437 12 G CA -0.516 43.764 45.100 -1.368 0.000 0.798 12 G HN 0.362 nan 8.290 nan 0.000 0.488 13 V N 0.656 120.422 119.914 -0.248 0.000 2.513 13 V HA 0.747 4.868 4.120 0.000 0.000 0.299 13 V C -0.657 175.476 176.094 0.064 0.000 1.035 13 V CA -0.932 61.351 62.300 -0.029 0.000 0.889 13 V CB 1.193 32.957 31.823 -0.098 0.000 0.988 13 V HN 0.564 nan 8.190 nan 0.000 0.440 14 I N 7.567 128.201 120.570 0.106 0.000 2.389 14 I HA 0.471 4.641 4.170 0.000 0.000 0.288 14 I C -0.595 175.572 176.117 0.083 0.000 0.999 14 I CA -0.385 60.998 61.300 0.139 0.000 1.129 14 I CB 1.733 39.832 38.000 0.165 0.000 1.288 14 I HN 0.442 nan 8.210 nan 0.000 0.444 15 I N 5.774 126.390 120.570 0.076 0.000 2.330 15 I HA 0.507 4.677 4.170 0.000 0.000 0.289 15 I C 0.856 176.973 176.117 0.001 0.000 1.001 15 I CA -0.048 61.269 61.300 0.028 0.000 1.193 15 I CB 1.395 39.419 38.000 0.040 0.000 1.345 15 I HN 0.912 nan 8.210 nan 0.000 0.461 16 G N 4.134 112.934 108.800 0.000 0.000 2.173 16 G HA2 -0.147 3.814 3.960 0.000 0.000 0.142 16 G HA3 -0.147 3.814 3.960 0.000 0.000 0.142 16 G C -0.190 174.732 174.900 0.036 0.000 1.019 16 G CA -0.745 44.349 45.100 -0.010 0.000 0.699 16 G HN 0.387 nan 8.290 nan 0.000 0.495 17 V N 1.513 121.476 119.914 0.082 0.000 2.372 17 V HA 0.603 4.723 4.120 0.000 0.000 0.261 17 V C 1.158 177.314 176.094 0.103 0.000 1.055 17 V CA 0.843 63.225 62.300 0.137 0.000 0.930 17 V CB 0.819 32.774 31.823 0.220 0.000 1.031 17 V HN 0.807 nan 8.190 nan 0.000 0.479 18 A N 4.869 127.725 122.820 0.060 0.000 2.324 18 A HA 0.419 4.739 4.320 0.000 0.000 0.220 18 A C 0.615 178.199 177.584 -0.001 0.000 1.209 18 A CA 0.374 52.430 52.037 0.032 0.000 0.918 18 A CB 0.011 19.009 19.000 -0.003 0.000 0.959 18 A HN 0.885 nan 8.150 nan 0.000 0.507 19 N N -1.585 117.089 118.700 -0.044 0.000 3.179 19 N HA 0.280 5.021 4.740 0.000 0.000 0.250 19 N C -1.114 174.182 175.510 -0.357 0.000 1.507 19 N CA -0.026 52.926 53.050 -0.164 0.000 0.883 19 N CB 0.195 38.612 38.487 -0.116 0.000 1.435 19 N HN -0.111 nan 8.380 nan 0.000 0.532 20 D N -1.336 118.691 120.400 -0.622 0.000 2.370 20 D HA 0.143 4.783 4.640 0.000 0.000 0.230 20 D C -0.037 175.874 176.300 -0.649 0.000 1.143 20 D CA 0.014 53.237 54.000 -1.295 0.000 0.834 20 D CB 0.091 40.056 40.800 -1.391 0.000 0.944 20 D HN 0.436 nan 8.370 nan 0.000 0.504 21 K N -0.057 120.194 120.400 -0.248 0.000 2.402 21 K HA 0.121 4.441 4.320 0.000 0.000 0.203 21 K C 0.675 177.295 176.600 0.033 0.000 1.077 21 K CA -0.013 56.234 56.287 -0.067 0.000 1.051 21 K CB 0.955 33.413 32.500 -0.070 0.000 0.907 21 K HN 0.249 nan 8.250 nan 0.000 0.554 22 S N 0.119 115.867 115.700 0.080 0.000 2.672 22 S HA 0.332 4.802 4.470 0.000 0.000 0.276 22 S C 1.487 176.173 174.600 0.143 0.000 1.207 22 S CA -0.726 57.529 58.200 0.091 0.000 1.002 22 S CB 1.118 64.366 63.200 0.080 0.000 0.998 22 S HN 0.032 nan 8.310 nan 0.000 0.542 23 L N 0.990 122.259 121.223 0.076 0.000 2.042 23 L HA -0.140 4.201 4.340 0.000 0.000 0.210 23 L C 3.055 179.973 176.870 0.080 0.000 1.076 23 L CA 1.749 56.627 54.840 0.064 0.000 0.749 23 L CB -1.158 40.917 42.059 0.028 0.000 0.893 23 L HN 0.950 nan 8.230 nan 0.000 0.432 24 A N -0.330 122.546 122.820 0.094 0.000 1.933 24 A HA -0.271 4.049 4.320 0.000 0.000 0.218 24 A C 2.172 179.841 177.584 0.142 0.000 1.175 24 A CA 1.524 53.621 52.037 0.100 0.000 0.628 24 A CB -1.004 18.053 19.000 0.095 0.000 0.814 24 A HN 0.726 nan 8.150 nan 0.000 0.444 25 W N 0.886 122.195 121.300 0.014 0.000 2.358 25 W HA -0.138 4.522 4.660 0.000 0.000 0.303 25 W C 1.938 178.466 176.519 0.015 0.000 1.208 25 W CA 1.651 59.007 57.345 0.018 0.000 1.274 25 W CB -0.634 28.834 29.460 0.012 0.000 1.138 25 W HN 0.346 nan 8.180 nan 0.000 0.515 26 G N 1.435 110.233 108.800 -0.005 0.000 2.440 26 G HA2 -0.291 3.669 3.960 0.000 0.000 0.218 26 G HA3 -0.291 3.669 3.960 0.000 0.000 0.218 26 G C 1.590 176.388 174.900 -0.169 0.000 1.154 26 G CA 1.465 46.496 45.100 -0.114 0.000 0.767 26 G HN 0.331 nan 8.290 nan 0.000 0.552 27 I N 1.248 121.759 120.570 -0.099 0.000 2.202 27 I HA -0.130 4.040 4.170 0.000 0.000 0.242 27 I C 3.301 179.335 176.117 -0.139 0.000 1.091 27 I CA 0.919 62.164 61.300 -0.092 0.000 1.368 27 I CB -0.253 37.729 38.000 -0.029 0.000 1.058 27 I HN 0.240 nan 8.210 nan 0.000 0.410 28 A N 0.826 123.550 122.820 -0.159 0.000 1.883 28 A HA -0.284 4.036 4.320 0.000 0.000 0.217 28 A C 2.380 179.782 177.584 -0.304 0.000 1.186 28 A CA 2.101 54.032 52.037 -0.177 0.000 0.624 28 A CB -0.600 18.312 19.000 -0.147 0.000 0.822 28 A HN 0.347 nan 8.150 nan 0.000 0.444 29 K N -0.416 119.657 120.400 -0.545 0.000 2.063 29 K HA -0.126 4.194 4.320 0.000 0.000 0.208 29 K C 2.149 178.586 176.600 -0.272 0.000 1.048 29 K CA 1.366 57.344 56.287 -0.514 0.000 0.928 29 K CB -0.342 31.742 32.500 -0.693 0.000 0.713 29 K HN 0.383 nan 8.250 nan 0.000 0.442 30 A N 0.681 123.368 122.820 -0.222 0.000 1.877 30 A HA -0.125 4.195 4.320 0.000 0.000 0.216 30 A C 2.259 179.761 177.584 -0.135 0.000 1.186 30 A CA 1.875 53.823 52.037 -0.148 0.000 0.620 30 A CB -0.870 18.058 19.000 -0.121 0.000 0.822 30 A HN 0.303 nan 8.150 nan 0.000 0.443 31 V N -2.742 117.082 119.914 -0.150 0.000 2.453 31 V HA -0.219 3.902 4.120 0.000 0.000 0.247 31 V C 2.290 178.332 176.094 -0.088 0.000 1.048 31 V CA 1.815 64.024 62.300 -0.152 0.000 1.049 31 V CB -1.731 29.950 31.823 -0.235 0.000 0.672 31 V HN 0.535 nan 8.190 nan 0.000 0.457 32 C N 1.266 120.519 119.300 -0.077 0.000 2.440 32 C HA 0.150 4.610 4.460 0.000 0.000 0.278 32 C C 3.283 178.240 174.990 -0.054 0.000 1.295 32 C CA 1.024 60.012 59.018 -0.049 0.000 1.738 32 C CB -1.513 26.191 27.740 -0.060 0.000 1.987 32 C HN 0.709 nan 8.230 nan 0.000 0.492 33 A N -0.514 122.260 122.820 -0.077 0.000 2.121 33 A HA -0.133 4.188 4.320 0.000 0.000 0.218 33 A C 1.944 179.498 177.584 -0.050 0.000 1.154 33 A CA 1.302 53.302 52.037 -0.060 0.000 0.679 33 A CB -0.283 18.675 19.000 -0.069 0.000 0.795 33 A HN 0.678 nan 8.150 nan 0.000 0.458 34 Q N -1.406 118.359 119.800 -0.058 0.000 2.204 34 Q HA 0.247 4.587 4.340 0.000 0.000 0.209 34 Q C 0.936 176.911 176.000 -0.043 0.000 0.861 34 Q CA 0.602 56.374 55.803 -0.052 0.000 0.971 34 Q CB 0.451 29.149 28.738 -0.067 0.000 1.095 34 Q HN 0.906 nan 8.270 nan 0.000 0.486 35 G N 0.648 109.429 108.800 -0.033 0.000 2.157 35 G HA2 -0.266 3.694 3.960 0.000 0.000 0.239 35 G HA3 -0.266 3.694 3.960 0.000 0.000 0.239 35 G C 0.395 175.287 174.900 -0.014 0.000 0.982 35 G CA 0.025 45.112 45.100 -0.022 0.000 0.650 35 G HN 0.553 nan 8.290 nan 0.000 0.527 36 A N -0.046 122.773 122.820 -0.001 0.000 2.445 36 A HA 0.564 4.884 4.320 0.000 0.000 0.242 36 A C 0.482 178.091 177.584 0.041 0.000 1.075 36 A CA 0.831 52.899 52.037 0.053 0.000 0.777 36 A CB 0.370 19.454 19.000 0.139 0.000 1.013 36 A HN 0.731 nan 8.150 nan 0.000 0.493 37 E N 1.507 121.702 120.200 -0.009 0.000 2.115 37 E HA 0.503 4.854 4.350 0.000 0.000 0.282 37 E C -1.343 175.248 176.600 -0.015 0.000 0.987 37 E CA -0.378 55.993 56.400 -0.049 0.000 0.797 37 E CB 0.865 30.437 29.700 -0.212 0.000 1.086 37 E HN 0.380 nan 8.360 nan 0.000 0.397 38 V N 3.058 123.062 119.914 0.149 0.000 2.628 38 V HA 0.673 4.793 4.120 0.000 0.000 0.306 38 V C -0.308 175.970 176.094 0.308 0.000 1.045 38 V CA -0.727 61.706 62.300 0.221 0.000 0.905 38 V CB 1.700 33.640 31.823 0.195 0.000 0.997 38 V HN 0.812 nan 8.190 nan 0.000 0.436 39 A N 5.350 128.362 122.820 0.319 0.000 2.318 39 A HA 0.871 5.191 4.320 0.000 0.000 0.324 39 A C -0.925 176.711 177.584 0.086 0.000 1.170 39 A CA -0.502 51.617 52.037 0.138 0.000 0.810 39 A CB 0.693 19.652 19.000 -0.069 0.000 1.198 39 A HN 0.775 nan 8.150 nan 0.000 0.484 40 L N 2.300 123.572 121.223 0.083 0.000 2.317 40 L HA 0.537 4.878 4.340 0.000 0.000 0.281 40 L C 0.815 177.727 176.870 0.071 0.000 1.024 40 L CA -0.643 54.255 54.840 0.095 0.000 0.810 40 L CB 2.161 44.307 42.059 0.144 0.000 1.240 40 L HN 0.907 nan 8.230 nan 0.000 0.427 41 T N -0.970 113.602 114.554 0.030 0.000 2.902 41 T HA 0.605 4.955 4.350 0.000 0.000 0.280 41 T C -0.654 174.088 174.700 0.070 0.000 0.992 41 T CA -0.468 61.602 62.100 -0.049 0.000 1.015 41 T CB 1.396 70.192 68.868 -0.121 0.000 1.044 41 T HN 0.456 nan 8.240 nan 0.000 0.520 42 Y N 0.106 120.401 120.300 -0.008 0.000 2.581 42 Y HA 0.674 5.225 4.550 0.000 0.000 0.345 42 Y C 0.522 176.412 175.900 -0.015 0.000 1.036 42 Y CA -1.683 56.419 58.100 0.003 0.000 1.042 42 Y CB 0.832 39.329 38.460 0.061 0.000 1.289 42 Y HN 0.493 nan 8.280 nan 0.000 0.471 43 L N 1.643 122.898 121.223 0.055 0.000 2.056 43 L HA 0.161 4.501 4.340 0.000 0.000 0.207 43 L C 0.395 177.299 176.870 0.057 0.000 1.078 43 L CA 1.843 56.631 54.840 -0.086 0.000 0.749 43 L CB -0.572 41.275 42.059 -0.354 0.000 0.901 43 L HN 0.929 nan 8.230 nan 0.000 0.433 44 S N -4.385 111.533 115.700 0.363 0.000 2.636 44 S HA 0.496 4.967 4.470 0.000 0.000 0.268 44 S C 0.790 175.689 174.600 0.498 0.000 1.159 44 S CA -0.187 58.232 58.200 0.365 0.000 0.815 44 S CB 0.810 64.201 63.200 0.319 0.000 1.130 44 S HN 0.070 nan 8.310 nan 0.000 0.471 45 E N 0.731 121.117 120.200 0.310 0.000 2.187 45 E HA -0.137 4.213 4.350 0.000 0.000 0.199 45 E C 1.723 178.355 176.600 0.053 0.000 1.004 45 E CA 2.510 59.031 56.400 0.202 0.000 0.813 45 E CB -2.016 27.748 29.700 0.107 0.000 0.736 45 E HN 0.775 nan 8.360 nan 0.000 0.468 46 T N -0.293 114.254 114.554 -0.011 0.000 2.778 46 T HA -0.103 4.247 4.350 0.000 0.000 0.269 46 T C 1.242 175.668 174.700 -0.457 0.000 1.050 46 T CA 1.482 63.396 62.100 -0.309 0.000 1.137 46 T CB -0.358 68.145 68.868 -0.608 0.000 0.860 46 T HN 0.555 nan 8.240 nan 0.000 0.468 47 F N 0.325 120.284 119.950 0.015 0.000 2.678 47 F HA 0.408 4.935 4.527 0.000 0.000 0.305 47 F C 1.888 177.599 175.800 -0.149 0.000 1.090 47 F CA -0.573 57.421 58.000 -0.011 0.000 1.272 47 F CB 0.025 39.068 39.000 0.071 0.000 1.060 47 F HN -0.031 nan 8.300 nan 0.000 0.576 48 K N 1.709 121.974 120.400 -0.225 0.000 2.097 48 K HA -0.206 4.114 4.320 0.000 0.000 0.206 48 K C 2.545 178.970 176.600 -0.291 0.000 1.049 48 K CA 1.741 57.656 56.287 -0.620 0.000 0.933 48 K CB -0.071 32.010 32.500 -0.699 0.000 0.717 48 K HN 0.211 nan 8.250 nan 0.000 0.442 49 K N 0.539 120.834 120.400 -0.174 0.000 2.074 49 K HA -0.195 4.125 4.320 0.000 0.000 0.209 49 K C 2.364 178.921 176.600 -0.071 0.000 1.048 49 K CA 2.149 58.370 56.287 -0.110 0.000 0.926 49 K CB -1.527 30.914 32.500 -0.098 0.000 0.713 49 K HN 0.513 nan 8.250 nan 0.000 0.444 50 R N 0.136 120.614 120.500 -0.036 0.000 2.092 50 R HA 0.190 4.530 4.340 0.000 0.000 0.231 50 R C 2.555 178.854 176.300 -0.001 0.000 1.119 50 R CA 1.574 57.676 56.100 0.004 0.000 0.970 50 R CB -1.270 29.079 30.300 0.082 0.000 0.864 50 R HN 0.506 nan 8.270 nan 0.000 0.440 51 V N 0.924 120.834 119.914 -0.008 0.000 2.878 51 V HA -0.084 4.036 4.120 0.000 0.000 0.250 51 V C 1.299 177.401 176.094 0.013 0.000 1.075 51 V CA 1.503 63.818 62.300 0.025 0.000 1.096 51 V CB -0.053 31.810 31.823 0.067 0.000 0.724 51 V HN 0.536 nan 8.190 nan 0.000 0.467 52 D N 1.069 121.446 120.400 -0.040 0.000 2.127 52 D HA -0.145 4.495 4.640 0.000 0.000 0.190 52 D C -0.303 176.004 176.300 0.013 0.000 1.000 52 D CA 2.343 56.329 54.000 -0.023 0.000 0.839 52 D CB -1.665 39.104 40.800 -0.052 0.000 0.955 52 D HN 0.443 nan 8.370 nan 0.000 0.446 53 P HA -0.054 nan 4.420 nan 0.000 0.219 53 P C 1.981 179.312 177.300 0.052 0.000 1.150 53 P CA 0.762 63.872 63.100 0.016 0.000 0.814 53 P CB -0.017 31.676 31.700 -0.011 0.000 0.787 54 L N -0.211 121.045 121.223 0.056 0.000 2.017 54 L HA -0.143 4.197 4.340 0.000 0.000 0.208 54 L C 2.833 179.868 176.870 0.276 0.000 1.073 54 L CA 1.782 56.716 54.840 0.158 0.000 0.745 54 L CB -1.437 40.702 42.059 0.133 0.000 0.894 54 L HN -0.063 nan 8.230 nan 0.000 0.432 55 A N 0.254 123.184 122.820 0.183 0.000 1.902 55 A HA -0.240 4.081 4.320 0.000 0.000 0.217 55 A C 2.438 180.097 177.584 0.125 0.000 1.181 55 A CA 2.147 54.277 52.037 0.155 0.000 0.623 55 A CB -0.946 18.123 19.000 0.115 0.000 0.818 55 A HN 0.438 nan 8.150 nan 0.000 0.443 56 E N 0.027 120.286 120.200 0.099 0.000 2.085 56 E HA -0.207 4.144 4.350 0.000 0.000 0.194 56 E C 2.256 178.912 176.600 0.094 0.000 0.994 56 E CA 2.248 58.695 56.400 0.078 0.000 0.801 56 E CB -1.244 28.489 29.700 0.055 0.000 0.743 56 E HN 1.059 nan 8.360 nan 0.000 0.453 57 S N -0.159 115.620 115.700 0.130 0.000 2.428 57 S HA 0.048 4.518 4.470 0.000 0.000 0.230 57 S C 2.103 176.788 174.600 0.141 0.000 1.014 57 S CA 1.100 59.388 58.200 0.148 0.000 0.957 57 S CB -0.216 63.105 63.200 0.201 0.000 0.784 57 S HN 0.460 nan 8.310 nan 0.000 0.499 58 L N 0.893 122.203 121.223 0.144 0.000 2.492 58 L HA 0.283 4.623 4.340 0.000 0.000 0.223 58 L C 1.995 178.893 176.870 0.047 0.000 1.132 58 L CA 0.520 55.394 54.840 0.057 0.000 0.850 58 L CB -0.610 41.468 42.059 0.031 0.000 0.966 58 L HN 0.616 nan 8.230 nan 0.000 0.454 59 G N -0.089 108.751 108.800 0.066 0.000 2.143 59 G HA2 -0.244 3.716 3.960 0.000 0.000 0.249 59 G HA3 -0.244 3.716 3.960 0.000 0.000 0.249 59 G C 0.235 175.176 174.900 0.069 0.000 0.981 59 G CA 0.020 45.154 45.100 0.057 0.000 0.665 59 G HN 0.089 nan 8.290 nan 0.000 0.528 60 V N 0.377 120.341 119.914 0.084 0.000 2.508 60 V HA 0.560 4.680 4.120 0.000 0.000 0.281 60 V C 1.441 177.592 176.094 0.094 0.000 1.041 60 V CA 1.584 63.945 62.300 0.102 0.000 1.016 60 V CB 1.031 32.923 31.823 0.115 0.000 0.984 60 V HN 0.712 nan 8.190 nan 0.000 0.478 61 K N 4.350 124.811 120.400 0.103 0.000 2.360 61 K HA 0.413 4.733 4.320 0.000 0.000 0.196 61 K C 0.094 176.736 176.600 0.070 0.000 1.049 61 K CA 0.144 56.481 56.287 0.083 0.000 1.049 61 K CB 0.357 32.909 32.500 0.087 0.000 0.881 61 K HN 0.480 nan 8.250 nan 0.000 0.542 62 L N 2.280 123.549 121.223 0.077 0.000 2.343 62 L HA 0.562 4.902 4.340 0.000 0.000 0.278 62 L C -0.436 176.452 176.870 0.030 0.000 0.996 62 L CA -0.248 54.601 54.840 0.015 0.000 0.831 62 L CB 1.771 43.789 42.059 -0.069 0.000 1.232 62 L HN 0.288 nan 8.230 nan 0.000 0.413 63 T N 2.175 116.764 114.554 0.058 0.000 2.887 63 T HA 0.902 5.253 4.350 0.000 0.000 0.288 63 T C -0.774 174.006 174.700 0.133 0.000 1.021 63 T CA -0.732 61.452 62.100 0.139 0.000 1.000 63 T CB 1.779 70.790 68.868 0.239 0.000 1.034 63 T HN 0.372 nan 8.240 nan 0.000 0.467 64 V N 2.377 122.299 119.914 0.013 0.000 2.808 64 V HA 0.541 4.661 4.120 0.000 0.000 0.308 64 V C -2.724 172.982 176.094 -0.648 0.000 1.099 64 V CA -2.303 59.867 62.300 -0.217 0.000 0.920 64 V CB 2.141 33.826 31.823 -0.230 0.000 1.014 64 V HN 0.798 nan 8.190 nan 0.000 0.425 65 P HA 0.337 nan 4.420 nan 0.000 0.271 65 P C -0.744 176.304 177.300 -0.419 0.000 1.218 65 P CA -0.234 62.355 63.100 -0.851 0.000 0.780 65 P CB 0.677 32.103 31.700 -0.455 0.000 0.901 66 C N 3.200 122.305 119.300 -0.325 0.000 2.928 66 C HA 0.300 4.760 4.460 0.000 0.000 0.396 66 C C -1.494 173.421 174.990 -0.124 0.000 1.052 66 C CA -0.462 58.452 59.018 -0.175 0.000 1.251 66 C CB -0.042 27.604 27.740 -0.157 0.000 1.684 66 C HN 0.571 nan 8.230 nan 0.000 0.501 67 D N 3.377 123.725 120.400 -0.087 0.000 2.392 67 D HA 0.267 4.907 4.640 0.000 0.000 0.228 67 D C 1.117 177.383 176.300 -0.056 0.000 1.074 67 D CA -0.212 53.738 54.000 -0.083 0.000 0.838 67 D CB 1.888 42.644 40.800 -0.074 0.000 1.067 67 D HN 0.652 nan 8.370 nan 0.000 0.511 68 V N 2.316 122.196 119.914 -0.056 0.000 3.305 68 V HA -0.057 4.063 4.120 0.000 0.000 0.269 68 V C 1.519 177.568 176.094 -0.075 0.000 1.157 68 V CA 1.623 63.918 62.300 -0.009 0.000 1.157 68 V CB -0.767 31.084 31.823 0.047 0.000 0.772 68 V HN 0.491 nan 8.190 nan 0.000 0.498 69 S N -0.770 114.835 115.700 -0.157 0.000 2.527 69 S HA 0.027 4.497 4.470 0.000 0.000 0.222 69 S C 0.760 175.357 174.600 -0.005 0.000 0.985 69 S CA 0.502 58.578 58.200 -0.206 0.000 0.921 69 S CB -0.304 62.745 63.200 -0.252 0.000 0.772 69 S HN 0.672 nan 8.310 nan 0.000 0.529 70 D N 1.025 121.413 120.400 -0.021 0.000 2.441 70 D HA 0.642 5.282 4.640 0.000 0.000 0.231 70 D C 0.932 177.224 176.300 -0.013 0.000 1.073 70 D CA -0.151 53.843 54.000 -0.009 0.000 0.850 70 D CB 1.400 42.192 40.800 -0.013 0.000 1.062 70 D HN 0.104 nan 8.370 nan 0.000 0.524 71 A N 4.131 126.917 122.820 -0.057 0.000 1.940 71 A HA -0.197 4.124 4.320 0.000 0.000 0.219 71 A C 1.836 179.456 177.584 0.060 0.000 1.176 71 A CA 1.254 53.233 52.037 -0.097 0.000 0.631 71 A CB -0.327 18.557 19.000 -0.193 0.000 0.814 71 A HN 0.631 nan 8.150 nan 0.000 0.446 72 E N 0.155 120.379 120.200 0.040 0.000 2.106 72 E HA -0.154 4.196 4.350 0.000 0.000 0.192 72 E C 2.210 178.844 176.600 0.056 0.000 0.984 72 E CA 1.374 57.807 56.400 0.055 0.000 0.806 72 E CB -0.327 29.391 29.700 0.030 0.000 0.750 72 E HN 0.497 nan 8.360 nan 0.000 0.458 73 S N -0.330 115.392 115.700 0.036 0.000 2.356 73 S HA -0.106 4.364 4.470 0.000 0.000 0.223 73 S C 2.132 176.759 174.600 0.045 0.000 1.032 73 S CA 1.358 59.566 58.200 0.014 0.000 1.005 73 S CB -0.206 62.986 63.200 -0.013 0.000 0.867 73 S HN 0.190 nan 8.310 nan 0.000 0.449 74 V N 2.146 122.129 119.914 0.116 0.000 2.343 74 V HA -0.135 3.985 4.120 0.000 0.000 0.247 74 V C 2.240 178.520 176.094 0.309 0.000 1.051 74 V CA 2.136 64.576 62.300 0.234 0.000 1.036 74 V CB -0.812 31.237 31.823 0.377 0.000 0.654 74 V HN 0.448 nan 8.190 nan 0.000 0.451 75 D N 0.102 120.661 120.400 0.265 0.000 2.117 75 D HA -0.171 4.469 4.640 0.000 0.000 0.197 75 D C 2.051 178.441 176.300 0.149 0.000 0.987 75 D CA 1.650 55.782 54.000 0.220 0.000 0.829 75 D CB -0.523 40.377 40.800 0.167 0.000 0.961 75 D HN 0.495 nan 8.370 nan 0.000 0.460 76 N N -0.070 118.680 118.700 0.084 0.000 2.149 76 N HA -0.150 4.590 4.740 0.000 0.000 0.188 76 N C 1.697 177.197 175.510 -0.016 0.000 1.019 76 N CA 0.872 53.938 53.050 0.025 0.000 0.857 76 N CB -0.146 38.339 38.487 -0.003 0.000 0.997 76 N HN 0.018 nan 8.380 nan 0.000 0.426 77 M N -0.792 118.784 119.600 -0.041 0.000 2.117 77 M HA -0.116 4.364 4.480 0.000 0.000 0.262 77 M C 1.037 177.194 176.300 -0.238 0.000 1.065 77 M CA 1.458 56.648 55.300 -0.184 0.000 1.114 77 M CB -0.491 31.949 32.600 -0.266 0.000 1.361 77 M HN 0.193 nan 8.290 nan 0.000 0.408 78 F N 1.136 121.052 119.950 -0.058 0.000 2.325 78 F HA -0.109 4.419 4.527 0.000 0.000 0.299 78 F C 2.817 178.577 175.800 -0.068 0.000 1.090 78 F CA 1.873 59.836 58.000 -0.063 0.000 1.392 78 F CB -1.032 37.937 39.000 -0.050 0.000 1.053 78 F HN 0.223 nan 8.300 nan 0.000 0.521 79 K N 0.294 120.750 120.400 0.094 0.000 2.057 79 K HA -0.096 4.224 4.320 0.000 0.000 0.207 79 K C 2.082 178.661 176.600 -0.036 0.000 1.049 79 K CA 1.856 58.160 56.287 0.028 0.000 0.931 79 K CB -1.513 30.998 32.500 0.019 0.000 0.714 79 K HN 0.164 nan 8.250 nan 0.000 0.440 80 V N 1.388 121.249 119.914 -0.089 0.000 2.343 80 V HA -0.216 3.904 4.120 0.000 0.000 0.247 80 V C 2.577 178.526 176.094 -0.241 0.000 1.051 80 V CA 1.825 64.031 62.300 -0.156 0.000 1.036 80 V CB -0.449 31.263 31.823 -0.185 0.000 0.654 80 V HN 0.514 nan 8.190 nan 0.000 0.451 81 L N 0.059 121.114 121.223 -0.280 0.000 2.093 81 L HA -0.120 4.221 4.340 0.000 0.000 0.208 81 L C 2.739 179.520 176.870 -0.149 0.000 1.085 81 L CA 1.454 56.066 54.840 -0.379 0.000 0.755 81 L CB -0.852 41.017 42.059 -0.316 0.000 0.904 81 L HN 0.354 nan 8.230 nan 0.000 0.435 82 A N 0.094 122.897 122.820 -0.028 0.000 1.902 82 A HA -0.216 4.104 4.320 0.000 0.000 0.217 82 A C 2.179 179.768 177.584 0.009 0.000 1.181 82 A CA 1.655 53.712 52.037 0.034 0.000 0.623 82 A CB -0.396 18.632 19.000 0.047 0.000 0.818 82 A HN 0.438 nan 8.150 nan 0.000 0.443 83 E N -0.437 119.741 120.200 -0.036 0.000 2.072 83 E HA -0.161 4.189 4.350 0.000 0.000 0.191 83 E C 2.062 178.637 176.600 -0.042 0.000 0.985 83 E CA 1.192 57.571 56.400 -0.035 0.000 0.801 83 E CB -0.094 29.576 29.700 -0.051 0.000 0.750 83 E HN 0.586 nan 8.360 nan 0.000 0.452 84 E N -0.528 119.594 120.200 -0.130 0.000 2.072 84 E HA -0.135 4.216 4.350 0.000 0.000 0.190 84 E C 1.643 178.288 176.600 0.074 0.000 0.982 84 E CA 0.908 57.216 56.400 -0.153 0.000 0.803 84 E CB 0.054 29.464 29.700 -0.482 0.000 0.755 84 E HN 0.426 nan 8.360 nan 0.000 0.453 85 W N -0.853 120.437 121.300 -0.017 0.000 2.904 85 W HA 0.296 4.956 4.660 0.000 0.000 0.265 85 W C 1.678 178.189 176.519 -0.012 0.000 1.138 85 W CA 0.675 58.008 57.345 -0.019 0.000 1.455 85 W CB -0.050 29.390 29.460 -0.034 0.000 0.924 85 W HN 0.292 nan 8.180 nan 0.000 0.619 86 G N 0.562 109.491 108.800 0.214 0.000 2.396 86 G HA2 -0.312 3.648 3.960 0.000 0.000 0.242 86 G HA3 -0.312 3.648 3.960 0.000 0.000 0.242 86 G C 0.447 175.419 174.900 0.120 0.000 1.069 86 G CA 1.109 46.285 45.100 0.127 0.000 0.633 86 G HN 0.524 nan 8.290 nan 0.000 0.517 87 S N -1.151 114.641 115.700 0.154 0.000 2.638 87 S HA 0.846 5.316 4.470 0.000 0.000 0.274 87 S C -1.478 173.201 174.600 0.132 0.000 1.157 87 S CA -0.644 57.618 58.200 0.104 0.000 0.826 87 S CB 2.725 65.951 63.200 0.045 0.000 1.139 87 S HN 1.260 nan 8.310 nan 0.000 0.474 88 L N 0.967 122.238 121.223 0.081 0.000 2.422 88 L HA 0.609 4.949 4.340 0.000 0.000 0.264 88 L C -0.422 176.442 176.870 -0.011 0.000 0.984 88 L CA -0.254 54.616 54.840 0.051 0.000 0.819 88 L CB 2.114 44.250 42.059 0.128 0.000 1.330 88 L HN 0.921 nan 8.230 nan 0.000 0.410 89 D N 2.576 122.931 120.400 -0.076 0.000 2.380 89 D HA 0.140 4.780 4.640 0.000 0.000 0.212 89 D C -0.299 176.098 176.300 0.161 0.000 1.021 89 D CA 1.096 55.115 54.000 0.032 0.000 0.884 89 D CB 0.759 41.601 40.800 0.069 0.000 1.001 89 D HN 0.327 nan 8.370 nan 0.000 0.506 90 F N -0.783 119.180 119.950 0.022 0.000 2.645 90 F HA 0.632 5.159 4.527 0.000 0.000 0.310 90 F C -1.481 174.379 175.800 0.099 0.000 1.102 90 F CA -1.277 56.750 58.000 0.046 0.000 0.952 90 F CB 1.329 40.340 39.000 0.017 0.000 1.326 90 F HN -0.395 nan 8.300 nan 0.000 0.456 91 V N 2.391 122.478 119.914 0.288 0.000 2.686 91 V HA 0.634 4.754 4.120 0.000 0.000 0.306 91 V C -1.064 175.240 176.094 0.350 0.000 1.065 91 V CA -0.825 61.627 62.300 0.253 0.000 0.894 91 V CB 1.811 33.776 31.823 0.236 0.000 1.004 91 V HN 0.807 nan 8.190 nan 0.000 0.424 92 V N 4.072 124.183 119.914 0.329 0.000 2.409 92 V HA 0.429 4.549 4.120 0.000 0.000 0.291 92 V C -0.350 175.915 176.094 0.284 0.000 1.020 92 V CA -0.561 61.913 62.300 0.289 0.000 0.848 92 V CB 1.494 33.459 31.823 0.236 0.000 0.990 92 V HN 0.931 nan 8.190 nan 0.000 0.430 93 H N 5.056 124.241 119.070 0.192 0.000 2.638 93 H HA 0.656 5.212 4.556 0.000 0.000 0.303 93 H C -0.444 174.921 175.328 0.063 0.000 1.034 93 H CA -0.378 55.772 56.048 0.169 0.000 1.225 93 H CB 1.648 31.605 29.762 0.324 0.000 1.394 93 H HN 0.698 nan 8.280 nan 0.000 0.477 94 A N 6.376 129.099 122.820 -0.162 0.000 3.248 94 A HA 0.399 4.719 4.320 0.000 0.000 0.315 94 A C -0.823 176.639 177.584 -0.204 0.000 0.974 94 A CA -0.357 51.603 52.037 -0.128 0.000 0.939 94 A CB -0.456 18.532 19.000 -0.020 0.000 1.061 94 A HN 0.425 nan 8.150 nan 0.000 0.481 95 V N -2.243 117.441 119.914 -0.383 0.000 2.760 95 V HA 1.012 5.132 4.120 0.000 0.000 0.309 95 V C -0.374 175.644 176.094 -0.127 0.000 1.077 95 V CA -0.339 61.808 62.300 -0.254 0.000 0.910 95 V CB 1.031 32.675 31.823 -0.298 0.000 1.008 95 V HN 1.501 nan 8.190 nan 0.000 0.424 96 A N 3.681 126.494 122.820 -0.012 0.000 2.612 96 A HA 0.974 5.294 4.320 0.000 0.000 0.293 96 A C -1.679 175.992 177.584 0.145 0.000 1.075 96 A CA -0.526 51.546 52.037 0.058 0.000 0.680 96 A CB 2.031 21.052 19.000 0.035 0.000 1.279 96 A HN 1.994 nan 8.150 nan 0.000 0.411 97 F N 0.486 120.415 119.950 -0.036 0.000 2.635 97 F HA 0.725 5.252 4.527 0.000 0.000 0.314 97 F C -0.540 175.242 175.800 -0.029 0.000 1.119 97 F CA 0.158 58.138 58.000 -0.034 0.000 1.000 97 F CB 1.881 40.853 39.000 -0.046 0.000 1.278 97 F HN 0.862 nan 8.300 nan 0.000 0.446 98 S N 3.057 118.135 115.700 -1.038 0.000 2.625 98 S HA 0.282 4.752 4.470 0.000 0.000 0.271 98 S C -2.037 172.013 174.600 -0.918 0.000 1.161 98 S CA -0.789 56.968 58.200 -0.739 0.000 0.820 98 S CB 1.498 64.496 63.200 -0.336 0.000 1.137 98 S HN 0.781 nan 8.310 nan 0.000 0.470 99 D N 1.941 122.080 120.400 -0.435 0.000 2.358 99 D HA 0.272 4.912 4.640 0.000 0.000 0.258 99 D C 1.144 177.340 176.300 -0.174 0.000 1.223 99 D CA 0.301 54.158 54.000 -0.239 0.000 0.886 99 D CB 1.494 42.257 40.800 -0.062 0.000 1.120 99 D HN 0.655 nan 8.370 nan 0.000 0.482 100 K N 4.219 124.542 120.400 -0.129 0.000 2.147 100 K HA -0.186 4.134 4.320 0.000 0.000 0.205 100 K C 1.591 178.173 176.600 -0.030 0.000 1.049 100 K CA 1.169 57.431 56.287 -0.042 0.000 0.936 100 K CB -0.566 31.948 32.500 0.022 0.000 0.722 100 K HN 0.482 nan 8.250 nan 0.000 0.446 101 N N 0.515 119.197 118.700 -0.029 0.000 2.270 101 N HA -0.093 4.648 4.740 0.000 0.000 0.181 101 N C 1.654 177.129 175.510 -0.058 0.000 1.016 101 N CA 1.275 54.308 53.050 -0.028 0.000 0.870 101 N CB 0.056 38.537 38.487 -0.009 0.000 0.979 101 N HN 0.688 nan 8.380 nan 0.000 0.431 102 E N 0.421 120.582 120.200 -0.066 0.000 2.274 102 E HA 0.009 4.359 4.350 0.000 0.000 0.194 102 E C 1.769 178.300 176.600 -0.115 0.000 0.996 102 E CA 0.150 56.506 56.400 -0.074 0.000 0.840 102 E CB 0.032 29.700 29.700 -0.053 0.000 0.772 102 E HN 0.326 nan 8.360 nan 0.000 0.491 103 L N 0.808 121.928 121.223 -0.171 0.000 2.191 103 L HA -0.193 4.148 4.340 0.000 0.000 0.212 103 L C 2.799 179.331 176.870 -0.563 0.000 1.103 103 L CA 1.519 56.164 54.840 -0.325 0.000 0.769 103 L CB -0.545 41.311 42.059 -0.339 0.000 0.908 103 L HN 0.126 nan 8.230 nan 0.000 0.438 104 K N 0.507 120.674 120.400 -0.388 0.000 2.296 104 K HA 0.158 4.478 4.320 0.000 0.000 0.200 104 K C 1.173 177.700 176.600 -0.123 0.000 1.048 104 K CA 1.002 57.140 56.287 -0.248 0.000 0.966 104 K CB -0.804 31.657 32.500 -0.064 0.000 0.754 104 K HN 0.468 nan 8.250 nan 0.000 0.466 105 G N -0.169 108.568 108.800 -0.105 0.000 2.736 105 G HA2 0.501 4.461 3.960 0.000 0.000 0.229 105 G HA3 0.501 4.461 3.960 0.000 0.000 0.229 105 G C -0.483 174.399 174.900 -0.030 0.000 1.380 105 G CA -0.787 44.281 45.100 -0.054 0.000 1.040 105 G HN 0.383 nan 8.290 nan 0.000 0.568 106 R N -0.900 119.589 120.500 -0.019 0.000 2.404 106 R HA 0.224 4.564 4.340 0.000 0.000 0.291 106 R C 0.641 176.948 176.300 0.010 0.000 1.025 106 R CA -0.623 55.485 56.100 0.013 0.000 0.991 106 R CB 1.287 31.589 30.300 0.003 0.000 1.053 106 R HN 0.612 nan 8.270 nan 0.000 0.479 107 Y N 2.650 122.950 120.300 -0.000 0.000 2.151 107 Y HA -0.253 4.297 4.550 0.000 0.000 0.284 107 Y C 1.872 177.776 175.900 0.006 0.000 1.166 107 Y CA 1.900 60.006 58.100 0.010 0.000 1.163 107 Y CB -0.134 38.343 38.460 0.028 0.000 0.974 107 Y HN 0.419 nan 8.280 nan 0.000 0.511 108 V N 0.712 120.493 119.914 -0.222 0.000 2.867 108 V HA -0.203 3.917 4.120 0.000 0.000 0.260 108 V C 0.907 176.850 176.094 -0.252 0.000 1.099 108 V CA 2.404 64.554 62.300 -0.250 0.000 1.122 108 V CB -0.551 31.239 31.823 -0.055 0.000 0.708 108 V HN 0.458 nan 8.190 nan 0.000 0.490 109 D N -0.282 119.995 120.400 -0.206 0.000 2.325 109 D HA 0.088 4.729 4.640 0.000 0.000 0.225 109 D C 0.813 177.015 176.300 -0.163 0.000 1.096 109 D CA 0.170 54.081 54.000 -0.149 0.000 0.844 109 D CB 0.008 40.754 40.800 -0.090 0.000 0.925 109 D HN 0.380 nan 8.370 nan 0.000 0.513 110 T N 1.329 115.726 114.554 -0.261 0.000 2.908 110 T HA 0.120 4.470 4.350 0.000 0.000 0.301 110 T C 0.873 175.505 174.700 -0.114 0.000 1.019 110 T CA -0.035 61.953 62.100 -0.187 0.000 1.152 110 T CB 0.676 69.384 68.868 -0.267 0.000 0.966 110 T HN 0.107 nan 8.240 nan 0.000 0.540 111 S N 3.330 119.007 115.700 -0.039 0.000 2.617 111 S HA 0.271 4.741 4.470 0.000 0.000 0.269 111 S C 1.299 175.921 174.600 0.037 0.000 1.292 111 S CA -0.998 57.195 58.200 -0.012 0.000 1.010 111 S CB 0.739 63.943 63.200 0.006 0.000 0.944 111 S HN 0.520 nan 8.310 nan 0.000 0.536 112 L N 2.936 124.174 121.223 0.025 0.000 2.012 112 L HA 0.111 4.451 4.340 0.000 0.000 0.210 112 L C 2.351 179.310 176.870 0.148 0.000 1.073 112 L CA 2.571 57.454 54.840 0.072 0.000 0.748 112 L CB -1.498 40.578 42.059 0.029 0.000 0.891 112 L HN 0.984 nan 8.230 nan 0.000 0.431 113 G N -0.879 107.981 108.800 0.100 0.000 2.421 113 G HA2 -0.386 3.574 3.960 0.000 0.000 0.216 113 G HA3 -0.386 3.574 3.960 0.000 0.000 0.216 113 G C 1.507 176.486 174.900 0.131 0.000 1.171 113 G CA 0.925 46.088 45.100 0.105 0.000 0.775 113 G HN 0.517 nan 8.290 nan 0.000 0.543 114 N N 0.117 118.891 118.700 0.124 0.000 2.120 114 N HA -0.123 4.618 4.740 0.000 0.000 0.188 114 N C 1.855 177.452 175.510 0.145 0.000 1.024 114 N CA 1.264 54.386 53.050 0.121 0.000 0.852 114 N CB -0.454 38.077 38.487 0.074 0.000 1.003 114 N HN 0.289 nan 8.380 nan 0.000 0.424 115 F N 0.935 120.910 119.950 0.042 0.000 2.069 115 F HA -0.098 4.430 4.527 0.001 0.000 0.298 115 F C 1.923 177.770 175.800 0.079 0.000 1.113 115 F CA 1.415 59.450 58.000 0.058 0.000 1.214 115 F CB -0.335 38.691 39.000 0.043 0.000 0.978 115 F HN 0.063 nan 8.300 nan 0.000 0.474 116 L N -0.617 120.703 121.223 0.163 0.000 2.056 116 L HA -0.199 4.141 4.340 0.000 0.000 0.207 116 L C 2.367 179.261 176.870 0.041 0.000 1.078 116 L CA 1.749 56.624 54.840 0.058 0.000 0.749 116 L CB -1.210 40.934 42.059 0.142 0.000 0.901 116 L HN 0.151 nan 8.230 nan 0.000 0.433 117 T N -0.633 113.984 114.554 0.105 0.000 2.777 117 T HA -0.159 4.192 4.350 0.000 0.000 0.266 117 T C 2.149 176.947 174.700 0.163 0.000 1.040 117 T CA 1.620 63.816 62.100 0.159 0.000 1.141 117 T CB -0.215 68.770 68.868 0.196 0.000 0.868 117 T HN 0.533 nan 8.240 nan 0.000 0.444 118 S N 1.689 117.451 115.700 0.103 0.000 2.383 118 S HA -0.059 4.411 4.470 0.000 0.000 0.227 118 S C 2.147 176.748 174.600 0.000 0.000 1.026 118 S CA 0.804 59.042 58.200 0.063 0.000 0.981 118 S CB -0.491 62.692 63.200 -0.028 0.000 0.818 118 S HN 0.169 nan 8.310 nan 0.000 0.472 119 M N 1.459 120.982 119.600 -0.128 0.000 2.117 119 M HA -0.092 4.389 4.480 0.000 0.000 0.262 119 M C 2.278 178.638 176.300 0.101 0.000 1.065 119 M CA 1.912 57.140 55.300 -0.121 0.000 1.114 119 M CB -1.498 30.886 32.600 -0.361 0.000 1.361 119 M HN 0.672 nan 8.290 nan 0.000 0.408 120 H N -0.053 119.023 119.070 0.012 0.000 2.293 120 H HA -0.119 4.437 4.556 0.000 0.000 0.300 120 H C 1.867 177.287 175.328 0.152 0.000 1.082 120 H CA 1.324 57.425 56.048 0.089 0.000 1.308 120 H CB 0.431 30.211 29.762 0.030 0.000 1.375 120 H HN 0.154 nan 8.280 nan 0.000 0.495 121 I N 0.371 120.982 120.570 0.068 0.000 2.333 121 I HA -0.133 4.038 4.170 0.000 0.000 0.246 121 I C 2.246 178.450 176.117 0.145 0.000 1.106 121 I CA 0.837 62.133 61.300 -0.006 0.000 1.411 121 I CB -0.869 37.114 38.000 -0.029 0.000 1.082 121 I HN 0.249 nan 8.210 nan 0.000 0.420 122 S N -0.777 115.013 115.700 0.151 0.000 2.478 122 S HA -0.046 4.424 4.470 0.000 0.000 0.222 122 S C 1.827 176.542 174.600 0.190 0.000 1.008 122 S CA 0.515 58.810 58.200 0.158 0.000 0.928 122 S CB 0.127 63.379 63.200 0.086 0.000 0.781 122 S HN 0.554 nan 8.310 nan 0.000 0.518 123 C N -0.697 118.712 119.300 0.182 0.000 2.605 123 C HA 0.333 4.793 4.460 0.000 0.000 0.364 123 C C 2.024 177.144 174.990 0.217 0.000 1.656 123 C CA -0.239 58.883 59.018 0.173 0.000 2.400 123 C CB -1.107 26.709 27.740 0.127 0.000 2.132 123 C HN 0.567 nan 8.230 nan 0.000 0.668 124 Y N 2.883 123.276 120.300 0.155 0.000 2.224 124 Y HA -0.127 4.423 4.550 0.001 0.000 0.289 124 Y C 2.658 178.686 175.900 0.214 0.000 1.146 124 Y CA 2.538 60.736 58.100 0.164 0.000 1.182 124 Y CB -0.321 38.222 38.460 0.138 0.000 0.983 124 Y HN 0.537 nan 8.280 nan 0.000 0.524 125 S N -0.357 115.481 115.700 0.229 0.000 2.402 125 S HA -0.290 4.181 4.470 0.000 0.000 0.233 125 S C 1.978 176.629 174.600 0.086 0.000 1.030 125 S CA 1.312 59.627 58.200 0.192 0.000 1.003 125 S CB -1.467 61.920 63.200 0.311 0.000 0.813 125 S HN 0.509 nan 8.310 nan 0.000 0.477 126 F N 3.055 122.851 119.950 -0.258 0.000 2.134 126 F HA -0.025 4.502 4.527 0.000 0.000 0.299 126 F C 2.481 178.110 175.800 -0.285 0.000 1.097 126 F CA 1.704 59.386 58.000 -0.530 0.000 1.264 126 F CB -1.143 37.440 39.000 -0.696 0.000 1.001 126 F HN 0.192 nan 8.300 nan 0.000 0.479 127 T N -0.654 113.706 114.554 -0.323 0.000 2.708 127 T HA -0.256 4.094 4.350 0.000 0.000 0.266 127 T C 1.644 176.084 174.700 -0.433 0.000 1.037 127 T CA 1.791 63.648 62.100 -0.405 0.000 1.146 127 T CB -0.787 67.904 68.868 -0.294 0.000 0.865 127 T HN 0.442 nan 8.240 nan 0.000 0.435 128 Y N 1.288 121.217 120.300 -0.619 0.000 2.181 128 Y HA -0.049 4.501 4.550 0.000 0.000 0.288 128 Y C 2.044 177.783 175.900 -0.269 0.000 1.146 128 Y CA 0.922 58.777 58.100 -0.408 0.000 1.164 128 Y CB -0.386 37.883 38.460 -0.318 0.000 0.982 128 Y HN 0.165 nan 8.280 nan 0.000 0.515 129 I N -0.286 120.211 120.570 -0.121 0.000 2.226 129 I HA -0.327 3.844 4.170 0.000 0.000 0.245 129 I C 2.621 178.538 176.117 -0.335 0.000 1.100 129 I CA 1.143 62.388 61.300 -0.092 0.000 1.374 129 I CB -0.664 37.446 38.000 0.183 0.000 1.057 129 I HN 0.315 nan 8.210 nan 0.000 0.413 130 A N 0.697 123.250 122.820 -0.445 0.000 1.908 130 A HA -0.259 4.061 4.320 0.000 0.000 0.218 130 A C 2.509 179.846 177.584 -0.412 0.000 1.181 130 A CA 2.312 54.076 52.037 -0.455 0.000 0.627 130 A CB -0.918 17.732 19.000 -0.583 0.000 0.818 130 A HN 0.533 nan 8.150 nan 0.000 0.445 131 S N -0.443 114.989 115.700 -0.446 0.000 2.382 131 S HA -0.165 4.305 4.470 0.000 0.000 0.228 131 S C 1.835 176.127 174.600 -0.514 0.000 1.027 131 S CA 1.445 59.390 58.200 -0.425 0.000 0.991 131 S CB -0.236 62.714 63.200 -0.416 0.000 0.823 131 S HN 0.450 nan 8.310 nan 0.000 0.469 132 K N 1.750 121.711 120.400 -0.731 0.000 2.167 132 K HA 0.287 4.607 4.320 0.000 0.000 0.203 132 K C 2.460 178.459 176.600 -1.002 0.000 1.052 132 K CA 1.144 56.872 56.287 -0.933 0.000 0.956 132 K CB -1.044 30.698 32.500 -1.265 0.000 0.735 132 K HN 0.515 nan 8.250 nan 0.000 0.451 133 A N 1.519 123.820 122.820 -0.865 0.000 1.930 133 A HA -0.176 4.144 4.320 0.000 0.000 0.217 133 A C 2.163 179.615 177.584 -0.221 0.000 1.175 133 A CA 1.543 53.338 52.037 -0.404 0.000 0.627 133 A CB -0.377 18.548 19.000 -0.125 0.000 0.815 133 A HN 0.450 nan 8.150 nan 0.000 0.443 134 E N 0.105 120.159 120.200 -0.242 0.000 2.086 134 E HA -0.198 4.152 4.350 0.000 0.000 0.200 134 E C -0.704 175.829 176.600 -0.113 0.000 1.012 134 E CA 1.819 58.125 56.400 -0.157 0.000 0.812 134 E CB -0.617 28.984 29.700 -0.165 0.000 0.743 134 E HN 0.493 nan 8.360 nan 0.000 0.453 135 P HA -0.097 nan 4.420 nan 0.000 0.229 135 P C 1.149 178.424 177.300 -0.042 0.000 1.160 135 P CA 0.959 64.011 63.100 -0.080 0.000 0.777 135 P CB -0.040 31.606 31.700 -0.089 0.000 0.814 136 L N -1.693 119.511 121.223 -0.032 0.000 2.558 136 L HA 0.197 4.537 4.340 0.000 0.000 0.225 136 L C 1.813 178.697 176.870 0.024 0.000 1.128 136 L CA 0.553 55.407 54.840 0.024 0.000 0.868 136 L CB -0.495 41.617 42.059 0.087 0.000 1.006 136 L HN -0.081 nan 8.230 nan 0.000 0.454 137 M N -1.331 118.267 119.600 -0.002 0.000 2.869 137 M HA 0.144 4.624 4.480 0.000 0.000 0.353 137 M C 1.151 177.444 176.300 -0.012 0.000 1.224 137 M CA -0.094 55.206 55.300 -0.000 0.000 0.917 137 M CB 0.536 33.135 32.600 -0.001 0.000 1.322 137 M HN -0.107 nan 8.290 nan 0.000 0.516 138 T N 1.069 115.616 114.554 -0.012 0.000 2.720 138 T HA -0.184 4.167 4.350 0.000 0.000 0.268 138 T C 1.939 176.632 174.700 -0.012 0.000 1.037 138 T CA 2.344 64.435 62.100 -0.015 0.000 1.144 138 T CB -0.440 68.420 68.868 -0.013 0.000 0.864 138 T HN 0.780 nan 8.240 nan 0.000 0.444 139 N N 0.572 119.268 118.700 -0.007 0.000 2.501 139 N HA 0.415 5.155 4.740 0.000 0.000 0.195 139 N C 0.890 176.397 175.510 -0.006 0.000 1.213 139 N CA 0.698 53.744 53.050 -0.007 0.000 0.864 139 N CB -0.639 37.845 38.487 -0.006 0.000 0.999 139 N HN 0.776 nan 8.380 nan 0.000 0.454 140 G N -2.860 105.937 108.800 -0.006 0.000 2.710 140 G HA2 0.477 4.438 3.960 0.000 0.000 0.668 140 G HA3 0.477 4.438 3.960 0.000 0.000 0.668 140 G C 0.298 175.202 174.900 0.007 0.000 1.320 140 G CA -0.125 44.973 45.100 -0.004 0.000 0.860 140 G HN 1.888 nan 8.290 nan 0.000 0.538 141 G N -1.820 106.987 108.800 0.011 0.000 2.356 141 G HA2 0.668 4.629 3.960 0.000 0.000 0.266 141 G HA3 0.668 4.629 3.960 0.000 0.000 0.266 141 G C -0.484 174.439 174.900 0.038 0.000 1.312 141 G CA 0.961 46.083 45.100 0.036 0.000 0.922 141 G HN 2.347 nan 8.290 nan 0.000 0.480 142 S N -0.640 115.109 115.700 0.082 0.000 2.614 142 S HA 0.704 5.174 4.470 0.000 0.000 0.275 142 S C -0.978 173.706 174.600 0.140 0.000 1.161 142 S CA -0.618 57.627 58.200 0.076 0.000 0.969 142 S CB 0.685 63.903 63.200 0.029 0.000 1.059 142 S HN 0.715 nan 8.310 nan 0.000 0.482 143 I N 4.425 125.073 120.570 0.129 0.000 2.433 143 I HA 0.587 4.758 4.170 0.000 0.000 0.292 143 I C -1.032 175.247 176.117 0.269 0.000 1.001 143 I CA -0.931 60.490 61.300 0.201 0.000 1.119 143 I CB 1.868 39.938 38.000 0.117 0.000 1.289 143 I HN 0.477 nan 8.210 nan 0.000 0.438 144 L N 5.759 127.170 121.223 0.313 0.000 2.408 144 L HA 0.667 5.008 4.340 0.000 0.000 0.268 144 L C -0.497 176.460 176.870 0.145 0.000 0.986 144 L CA 0.215 55.170 54.840 0.193 0.000 0.820 144 L CB 2.175 44.304 42.059 0.116 0.000 1.303 144 L HN 0.633 nan 8.230 nan 0.000 0.411 145 T N 3.916 118.400 114.554 -0.116 0.000 2.883 145 T HA 0.730 5.081 4.350 0.000 0.000 0.284 145 T C -1.189 173.443 174.700 -0.113 0.000 1.041 145 T CA -0.584 61.363 62.100 -0.254 0.000 1.007 145 T CB 0.912 69.194 68.868 -0.976 0.000 1.220 145 T HN 0.546 nan 8.240 nan 0.000 0.552 146 L N 1.984 123.171 121.223 -0.059 0.000 2.346 146 L HA 0.705 5.045 4.340 0.000 0.000 0.276 146 L C 0.034 176.914 176.870 0.016 0.000 1.006 146 L CA -0.668 54.167 54.840 -0.008 0.000 0.817 146 L CB 1.965 44.033 42.059 0.015 0.000 1.272 146 L HN 0.599 nan 8.230 nan 0.000 0.421 147 S N 1.282 117.011 115.700 0.048 0.000 2.900 147 S HA 0.758 5.228 4.470 0.000 0.000 0.320 147 S C -1.876 172.859 174.600 0.224 0.000 1.130 147 S CA -0.327 57.944 58.200 0.118 0.000 0.863 147 S CB 1.780 65.019 63.200 0.065 0.000 1.295 147 S HN 0.461 nan 8.310 nan 0.000 0.596 148 Y N -0.250 120.101 120.300 0.085 0.000 2.604 148 Y HA 0.367 4.917 4.550 0.000 0.000 0.331 148 Y C -0.287 175.699 175.900 0.143 0.000 1.158 148 Y CA -0.839 57.307 58.100 0.077 0.000 1.056 148 Y CB 0.501 38.954 38.460 -0.010 0.000 1.330 148 Y HN 0.727 nan 8.280 nan 0.000 0.457 149 Y N 3.005 122.910 120.300 -0.659 0.000 2.384 149 Y HA 0.015 4.565 4.550 0.000 0.000 0.289 149 Y C 1.939 177.594 175.900 -0.408 0.000 1.152 149 Y CA 2.182 60.037 58.100 -0.408 0.000 1.258 149 Y CB -0.432 37.816 38.460 -0.353 0.000 0.979 149 Y HN 0.862 nan 8.280 nan 0.000 0.549 150 G N -0.522 107.870 108.800 -0.681 0.000 2.527 150 G HA2 -0.213 3.747 3.960 0.000 0.000 0.219 150 G HA3 -0.213 3.747 3.960 0.000 0.000 0.219 150 G C 1.796 176.717 174.900 0.034 0.000 1.117 150 G CA 0.720 45.669 45.100 -0.253 0.000 0.759 150 G HN 0.554 nan 8.290 nan 0.000 0.556 151 A N 0.414 123.267 122.820 0.055 0.000 2.015 151 A HA 0.076 4.396 4.320 0.000 0.000 0.219 151 A C 2.126 179.700 177.584 -0.017 0.000 1.163 151 A CA 1.694 53.775 52.037 0.073 0.000 0.646 151 A CB -0.108 18.951 19.000 0.099 0.000 0.806 151 A HN 0.469 nan 8.150 nan 0.000 0.448 152 E N -1.280 118.846 120.200 -0.124 0.000 2.244 152 E HA 0.101 4.451 4.350 0.000 0.000 0.196 152 E C -0.176 176.269 176.600 -0.260 0.000 0.939 152 E CA 0.340 56.645 56.400 -0.159 0.000 0.884 152 E CB 0.356 29.973 29.700 -0.138 0.000 0.850 152 E HN 0.198 nan 8.360 nan 0.000 0.481 153 K N 0.910 121.048 120.400 -0.438 0.000 2.482 153 K HA 0.374 4.695 4.320 0.000 0.000 0.257 153 K C -0.798 175.660 176.600 -0.236 0.000 0.969 153 K CA -0.820 55.245 56.287 -0.369 0.000 0.842 153 K CB 2.668 34.829 32.500 -0.565 0.000 1.359 153 K HN -0.174 nan 8.250 nan 0.000 0.441 154 V N 2.348 122.194 119.914 -0.112 0.000 2.470 154 V HA 0.161 4.281 4.120 0.000 0.000 0.276 154 V C 0.325 176.427 176.094 0.015 0.000 1.040 154 V CA -0.434 61.849 62.300 -0.029 0.000 1.008 154 V CB 0.649 32.470 31.823 -0.003 0.000 0.990 154 V HN 0.543 nan 8.190 nan 0.000 0.477 155 V N 4.031 123.986 119.914 0.068 0.000 3.001 155 V HA 0.788 4.908 4.120 0.000 0.000 0.314 155 V C -2.613 173.608 176.094 0.212 0.000 1.099 155 V CA -2.469 59.908 62.300 0.128 0.000 0.989 155 V CB 1.792 33.677 31.823 0.103 0.000 1.040 155 V HN 0.658 nan 8.190 nan 0.000 0.434 156 P HA 0.325 nan 4.420 nan 0.000 0.274 156 P C -0.135 177.410 177.300 0.409 0.000 1.231 156 P CA 0.377 63.645 63.100 0.280 0.000 0.790 156 P CB -0.078 31.792 31.700 0.285 0.000 0.951 157 H N -1.129 118.082 119.070 0.234 0.000 2.839 157 H HA -0.248 4.308 4.556 0.000 0.000 0.298 157 H C -0.399 175.163 175.328 0.390 0.000 1.224 157 H CA 0.881 57.072 56.048 0.239 0.000 1.144 157 H CB -1.567 28.308 29.762 0.189 0.000 1.372 157 H HN 0.483 nan 8.280 nan 0.000 0.408 158 Y N -0.813 119.603 120.300 0.193 0.000 2.820 158 Y HA 0.059 4.609 4.550 0.000 0.000 0.261 158 Y C 1.652 177.632 175.900 0.133 0.000 1.123 158 Y CA 0.738 58.954 58.100 0.194 0.000 1.217 158 Y CB 0.131 38.750 38.460 0.264 0.000 1.432 158 Y HN 0.340 nan 8.280 nan 0.000 0.461 159 N N -0.086 118.726 118.700 0.188 0.000 1.211 159 N HA -0.340 4.400 4.740 0.000 0.000 0.135 159 N C 1.293 176.890 175.510 0.145 0.000 0.603 159 N CA 2.172 55.338 53.050 0.194 0.000 0.964 159 N CB -1.541 37.063 38.487 0.196 0.000 1.307 159 N HN 0.262 nan 8.380 nan 0.000 0.501 160 V N 1.318 121.371 119.914 0.232 0.000 2.720 160 V HA -0.157 3.963 4.120 0.000 0.000 0.256 160 V C 2.325 178.406 176.094 -0.022 0.000 1.082 160 V CA 1.797 64.234 62.300 0.229 0.000 1.101 160 V CB -0.358 31.619 31.823 0.257 0.000 0.693 160 V HN 0.349 nan 8.190 nan 0.000 0.479 161 M N 0.058 119.509 119.600 -0.248 0.000 2.279 161 M HA -0.062 4.419 4.480 0.000 0.000 0.264 161 M C 2.212 178.308 176.300 -0.341 0.000 1.062 161 M CA 1.686 56.695 55.300 -0.485 0.000 1.099 161 M CB -1.912 30.054 32.600 -1.056 0.000 1.394 161 M HN 0.464 nan 8.290 nan 0.000 0.426 162 G N -0.464 108.250 108.800 -0.144 0.000 2.418 162 G HA2 -0.100 3.860 3.960 0.000 0.000 0.217 162 G HA3 -0.100 3.860 3.960 0.000 0.000 0.217 162 G C 1.638 176.582 174.900 0.073 0.000 1.158 162 G CA 0.900 46.120 45.100 0.201 0.000 0.771 162 G HN 0.361 nan 8.290 nan 0.000 0.545 163 V N 0.536 120.449 119.914 -0.001 0.000 2.358 163 V HA -0.201 3.919 4.120 0.000 0.000 0.246 163 V C 3.049 179.176 176.094 0.055 0.000 1.047 163 V CA 1.731 64.050 62.300 0.032 0.000 1.035 163 V CB -0.743 31.131 31.823 0.085 0.000 0.658 163 V HN 0.494 nan 8.190 nan 0.000 0.452 164 C N -0.148 119.165 119.300 0.021 0.000 2.429 164 C HA -0.108 4.352 4.460 0.000 0.000 0.277 164 C C 2.788 177.810 174.990 0.053 0.000 1.262 164 C CA 0.609 59.631 59.018 0.008 0.000 1.733 164 C CB -0.935 26.787 27.740 -0.030 0.000 2.010 164 C HN 0.470 nan 8.230 nan 0.000 0.483 165 K N 1.279 121.729 120.400 0.085 0.000 2.148 165 K HA 0.006 4.326 4.320 0.000 0.000 0.204 165 K C 2.202 178.863 176.600 0.101 0.000 1.050 165 K CA 1.441 57.803 56.287 0.125 0.000 0.942 165 K CB -0.730 31.910 32.500 0.233 0.000 0.724 165 K HN 0.506 nan 8.250 nan 0.000 0.446 166 A N 1.598 124.473 122.820 0.091 0.000 1.902 166 A HA -0.087 4.234 4.320 0.000 0.000 0.217 166 A C 2.424 180.056 177.584 0.080 0.000 1.181 166 A CA 1.981 54.064 52.037 0.076 0.000 0.623 166 A CB -0.538 18.497 19.000 0.059 0.000 0.818 166 A HN 0.286 nan 8.150 nan 0.000 0.443 167 A N -0.516 122.353 122.820 0.081 0.000 1.902 167 A HA -0.027 4.294 4.320 0.000 0.000 0.217 167 A C 2.131 179.773 177.584 0.097 0.000 1.181 167 A CA 1.698 53.788 52.037 0.087 0.000 0.623 167 A CB -0.630 18.418 19.000 0.079 0.000 0.818 167 A HN 0.654 nan 8.150 nan 0.000 0.443 168 L N 0.213 121.488 121.223 0.086 0.000 2.012 168 L HA -0.183 4.157 4.340 0.000 0.000 0.210 168 L C 2.232 179.146 176.870 0.072 0.000 1.073 168 L CA 2.494 57.379 54.840 0.075 0.000 0.748 168 L CB -0.646 41.433 42.059 0.033 0.000 0.891 168 L HN 0.528 nan 8.230 nan 0.000 0.431 169 E N -0.611 119.628 120.200 0.065 0.000 2.110 169 E HA -0.212 4.138 4.350 0.000 0.000 0.193 169 E C 2.143 178.802 176.600 0.099 0.000 0.988 169 E CA 1.038 57.474 56.400 0.061 0.000 0.804 169 E CB -0.293 29.437 29.700 0.049 0.000 0.745 169 E HN 0.668 nan 8.360 nan 0.000 0.458 170 A N 1.529 124.424 122.820 0.126 0.000 1.902 170 A HA -0.208 4.112 4.320 0.000 0.000 0.217 170 A C 2.353 180.098 177.584 0.267 0.000 1.181 170 A CA 1.883 54.035 52.037 0.191 0.000 0.623 170 A CB -0.661 18.452 19.000 0.189 0.000 0.818 170 A HN 0.338 nan 8.150 nan 0.000 0.443 171 S N -0.219 115.608 115.700 0.211 0.000 2.383 171 S HA -0.143 4.327 4.470 0.000 0.000 0.229 171 S C 1.755 176.503 174.600 0.247 0.000 1.030 171 S CA 1.480 59.816 58.200 0.227 0.000 1.002 171 S CB -1.016 62.299 63.200 0.193 0.000 0.829 171 S HN 0.260 nan 8.310 nan 0.000 0.467 172 V N 2.409 122.459 119.914 0.227 0.000 2.324 172 V HA -0.233 3.888 4.120 0.000 0.000 0.250 172 V C 2.733 178.910 176.094 0.138 0.000 1.060 172 V CA 2.347 64.776 62.300 0.214 0.000 1.042 172 V CB -0.742 31.166 31.823 0.142 0.000 0.650 172 V HN 0.560 nan 8.190 nan 0.000 0.450 173 K N -1.264 119.203 120.400 0.111 0.000 2.025 173 K HA -0.153 4.168 4.320 0.000 0.000 0.207 173 K C 2.159 178.733 176.600 -0.045 0.000 1.049 173 K CA 1.806 58.098 56.287 0.008 0.000 0.933 173 K CB -0.392 32.082 32.500 -0.043 0.000 0.714 173 K HN 0.446 nan 8.250 nan 0.000 0.438 174 Y N 1.430 121.753 120.300 0.038 0.000 2.145 174 Y HA -0.193 4.358 4.550 0.000 0.000 0.286 174 Y C 2.160 178.064 175.900 0.007 0.000 1.145 174 Y CA 1.158 59.273 58.100 0.024 0.000 1.148 174 Y CB -0.318 38.159 38.460 0.030 0.000 0.981 174 Y HN -0.039 nan 8.280 nan 0.000 0.507 175 L N -0.955 120.355 121.223 0.144 0.000 2.083 175 L HA -0.262 4.078 4.340 0.000 0.000 0.209 175 L C 2.677 179.555 176.870 0.014 0.000 1.083 175 L CA 1.064 55.929 54.840 0.043 0.000 0.752 175 L CB -0.833 41.227 42.059 0.000 0.000 0.899 175 L HN 0.239 nan 8.230 nan 0.000 0.433 176 A N -0.382 122.453 122.820 0.025 0.000 1.940 176 A HA -0.161 4.159 4.320 0.000 0.000 0.219 176 A C 2.335 179.910 177.584 -0.014 0.000 1.176 176 A CA 1.875 53.914 52.037 0.004 0.000 0.631 176 A CB -0.805 18.199 19.000 0.006 0.000 0.814 176 A HN 0.207 nan 8.150 nan 0.000 0.446 177 V N 0.451 120.350 119.914 -0.025 0.000 2.358 177 V HA -0.227 3.893 4.120 0.000 0.000 0.246 177 V C 2.191 178.277 176.094 -0.013 0.000 1.047 177 V CA 2.267 64.548 62.300 -0.031 0.000 1.035 177 V CB -0.749 31.039 31.823 -0.059 0.000 0.658 177 V HN 0.493 nan 8.190 nan 0.000 0.452 178 D N 0.099 120.498 120.400 -0.001 0.000 2.117 178 D HA -0.076 4.564 4.640 0.000 0.000 0.197 178 D C 1.929 178.213 176.300 -0.026 0.000 0.987 178 D CA 1.322 55.318 54.000 -0.007 0.000 0.829 178 D CB -0.045 40.751 40.800 -0.005 0.000 0.961 178 D HN 0.359 nan 8.370 nan 0.000 0.460 179 L N -0.276 120.927 121.223 -0.033 0.000 2.585 179 L HA 0.225 4.565 4.340 0.000 0.000 0.226 179 L C 2.280 179.132 176.870 -0.030 0.000 1.113 179 L CA 0.220 55.035 54.840 -0.042 0.000 0.876 179 L CB 0.014 42.038 42.059 -0.058 0.000 1.072 179 L HN -0.022 nan 8.230 nan 0.000 0.468 180 G N 0.697 109.483 108.800 -0.023 0.000 2.443 180 G HA2 -0.261 3.699 3.960 0.000 0.000 0.219 180 G HA3 -0.261 3.699 3.960 0.000 0.000 0.219 180 G C 1.891 176.780 174.900 -0.018 0.000 1.131 180 G CA 1.052 46.140 45.100 -0.019 0.000 0.775 180 G HN 0.370 nan 8.290 nan 0.000 0.547 181 K N 0.477 120.865 120.400 -0.019 0.000 2.057 181 K HA -0.051 4.270 4.320 0.000 0.000 0.207 181 K C 2.184 178.774 176.600 -0.017 0.000 1.049 181 K CA 1.734 58.011 56.287 -0.017 0.000 0.931 181 K CB -0.783 31.707 32.500 -0.016 0.000 0.714 181 K HN 0.502 nan 8.250 nan 0.000 0.440 182 Q N -0.169 119.618 119.800 -0.021 0.000 2.466 182 Q HA -0.036 4.304 4.340 0.000 0.000 0.210 182 Q C -0.392 175.598 176.000 -0.018 0.000 0.961 182 Q CA 0.106 55.897 55.803 -0.021 0.000 0.953 182 Q CB 0.376 29.098 28.738 -0.027 0.000 1.011 182 Q HN 0.504 nan 8.270 nan 0.000 0.516 183 Q N -1.064 118.726 119.800 -0.017 0.000 2.494 183 Q HA -0.213 4.128 4.340 0.000 0.000 0.272 183 Q C -0.753 175.239 176.000 -0.014 0.000 1.145 183 Q CA 0.999 56.793 55.803 -0.015 0.000 0.943 183 Q CB -2.380 26.349 28.738 -0.014 0.000 1.338 183 Q HN 0.476 nan 8.270 nan 0.000 0.492 184 I N 1.550 122.110 120.570 -0.016 0.000 2.304 184 I HA 0.212 4.383 4.170 0.000 0.000 0.291 184 I C 0.764 176.875 176.117 -0.010 0.000 1.018 184 I CA -0.423 60.870 61.300 -0.012 0.000 1.260 184 I CB 0.780 38.767 38.000 -0.022 0.000 1.390 184 I HN -0.129 nan 8.210 nan 0.000 0.475 185 R N 4.642 125.139 120.500 -0.005 0.000 2.459 185 R HA 0.624 4.964 4.340 0.000 0.000 0.281 185 R C -0.994 175.321 176.300 0.025 0.000 1.050 185 R CA -0.438 55.660 56.100 -0.003 0.000 1.055 185 R CB 1.207 31.492 30.300 -0.026 0.000 1.045 185 R HN 0.355 nan 8.270 nan 0.000 0.495 186 V N 3.198 123.137 119.914 0.042 0.000 2.525 186 V HA 0.479 4.599 4.120 0.000 0.000 0.299 186 V C -0.567 175.588 176.094 0.103 0.000 1.034 186 V CA -0.858 61.504 62.300 0.104 0.000 0.863 186 V CB 1.551 33.435 31.823 0.102 0.000 0.999 186 V HN 0.784 nan 8.190 nan 0.000 0.423 187 N N 2.012 120.783 118.700 0.119 0.000 2.732 187 N HA 0.852 5.592 4.740 0.000 0.000 0.259 187 N C -0.905 174.622 175.510 0.028 0.000 1.402 187 N CA -0.466 52.619 53.050 0.058 0.000 0.829 187 N CB 2.772 41.273 38.487 0.024 0.000 1.495 187 N HN 0.770 nan 8.380 nan 0.000 0.511 188 A N 0.491 123.302 122.820 -0.016 0.000 2.413 188 A HA 0.769 5.089 4.320 0.000 0.000 0.307 188 A C -0.938 176.616 177.584 -0.051 0.000 1.087 188 A CA -0.546 51.456 52.037 -0.057 0.000 0.750 188 A CB 0.979 19.930 19.000 -0.081 0.000 1.296 188 A HN 0.564 nan 8.150 nan 0.000 0.423 189 I N 1.399 121.943 120.570 -0.042 0.000 2.362 189 I HA 0.283 4.453 4.170 0.000 0.000 0.289 189 I C 0.458 176.554 176.117 -0.035 0.000 0.994 189 I CA -0.251 61.025 61.300 -0.039 0.000 1.158 189 I CB 1.995 39.991 38.000 -0.007 0.000 1.315 189 I HN 0.540 nan 8.210 nan 0.000 0.451 190 S N 6.112 121.763 115.700 -0.083 0.000 2.409 190 S HA 0.607 5.078 4.470 0.000 0.000 0.308 190 S C -0.007 174.635 174.600 0.070 0.000 1.080 190 S CA -0.597 57.593 58.200 -0.016 0.000 1.081 190 S CB 0.071 63.184 63.200 -0.145 0.000 1.009 190 S HN 0.637 nan 8.310 nan 0.000 0.502 191 A N 4.188 127.079 122.820 0.118 0.000 2.310 191 A HA 0.745 5.065 4.320 0.000 0.000 0.299 191 A C 0.844 178.537 177.584 0.182 0.000 1.147 191 A CA -0.318 51.785 52.037 0.110 0.000 0.818 191 A CB 0.403 19.441 19.000 0.063 0.000 1.096 191 A HN 0.905 nan 8.150 nan 0.000 0.495 192 G N 1.332 110.205 108.800 0.122 0.000 2.606 192 G HA2 0.494 4.454 3.960 0.000 0.000 0.252 192 G HA3 0.494 4.454 3.960 0.000 0.000 0.252 192 G C -2.407 172.526 174.900 0.055 0.000 1.206 192 G CA -1.057 44.112 45.100 0.115 0.000 0.861 192 G HN 0.596 nan 8.290 nan 0.000 0.561 193 P HA 0.239 nan 4.420 nan 0.000 0.271 193 P C -0.166 177.074 177.300 -0.100 0.000 1.218 193 P CA -0.065 62.972 63.100 -0.106 0.000 0.780 193 P CB 1.244 32.865 31.700 -0.132 0.000 0.901 194 V N -1.951 117.893 119.914 -0.117 0.000 2.823 194 V HA 0.859 4.979 4.120 0.000 0.000 0.312 194 V C 0.166 176.200 176.094 -0.100 0.000 1.072 194 V CA -1.363 60.884 62.300 -0.087 0.000 0.937 194 V CB 1.215 33.005 31.823 -0.056 0.000 1.013 194 V HN 0.593 nan 8.190 nan 0.000 0.430 195 R N 0.870 121.325 120.500 -0.076 0.000 2.296 195 R HA 0.555 4.895 4.340 0.000 0.000 0.323 195 R C 0.967 177.238 176.300 -0.049 0.000 1.067 195 R CA 0.250 56.313 56.100 -0.062 0.000 0.946 195 R CB -0.299 29.977 30.300 -0.040 0.000 0.991 195 R HN 1.361 nan 8.270 nan 0.000 0.448 196 T N -2.501 112.018 114.554 -0.058 0.000 3.015 196 T HA 0.435 4.785 4.350 0.000 0.000 0.250 196 T C 0.948 175.631 174.700 -0.028 0.000 1.057 196 T CA 0.875 62.949 62.100 -0.044 0.000 1.066 196 T CB -0.131 68.703 68.868 -0.056 0.000 0.959 196 T HN 1.064 nan 8.240 nan 0.000 0.488 197 L N 0.450 121.664 121.223 -0.015 0.000 2.354 197 L HA 1.036 5.377 4.340 0.000 0.000 0.269 197 L C 1.792 178.674 176.870 0.020 0.000 1.005 197 L CA -0.741 54.103 54.840 0.007 0.000 0.819 197 L CB 0.499 42.575 42.059 0.027 0.000 1.311 197 L HN 0.258 nan 8.230 nan 0.000 0.423 198 A N 1.307 124.139 122.820 0.020 0.000 1.933 198 A HA 0.459 4.779 4.320 0.000 0.000 0.218 198 A C 1.363 178.975 177.584 0.047 0.000 1.175 198 A CA 2.049 54.103 52.037 0.028 0.000 0.628 198 A CB -0.370 18.642 19.000 0.020 0.000 0.814 198 A HN 2.700 nan 8.150 nan 0.000 0.444 199 S N -1.198 114.533 115.700 0.050 0.000 2.668 199 S HA 0.509 4.979 4.470 0.000 0.000 0.277 199 S C 0.491 175.136 174.600 0.076 0.000 1.170 199 S CA 0.252 58.493 58.200 0.068 0.000 0.994 199 S CB 0.865 64.096 63.200 0.051 0.000 1.051 199 S HN 0.804 nan 8.310 nan 0.000 0.484 200 S N 1.294 117.061 115.700 0.113 0.000 2.496 200 S HA 0.394 4.865 4.470 0.000 0.000 0.224 200 S C 1.645 176.306 174.600 0.101 0.000 0.996 200 S CA 0.996 59.282 58.200 0.143 0.000 0.927 200 S CB -0.333 63.038 63.200 0.285 0.000 0.774 200 S HN 2.546 nan 8.310 nan 0.000 0.524 201 G N 0.988 109.831 108.800 0.071 0.000 2.155 201 G HA2 -0.248 3.712 3.960 0.000 0.000 0.257 201 G HA3 -0.248 3.712 3.960 0.000 0.000 0.257 201 G C -0.044 174.848 174.900 -0.014 0.000 0.983 201 G CA 0.488 45.604 45.100 0.027 0.000 0.676 201 G HN 0.628 nan 8.290 nan 0.000 0.528 202 I N 1.663 122.213 120.570 -0.033 0.000 2.354 202 I HA 0.270 4.440 4.170 0.000 0.000 0.286 202 I C 1.718 177.759 176.117 -0.126 0.000 1.007 202 I CA -0.073 61.104 61.300 -0.205 0.000 1.167 202 I CB 1.649 39.271 38.000 -0.629 0.000 1.320 202 I HN 0.170 nan 8.210 nan 0.000 0.458 203 S N 2.531 118.179 115.700 -0.086 0.000 2.383 203 S HA -0.193 4.277 4.470 0.000 0.000 0.229 203 S C 1.254 175.897 174.600 0.072 0.000 1.030 203 S CA 1.246 59.454 58.200 0.014 0.000 1.002 203 S CB -0.154 63.042 63.200 -0.007 0.000 0.829 203 S HN 0.634 nan 8.310 nan 0.000 0.467 204 D N 1.061 121.419 120.400 -0.071 0.000 2.144 204 D HA 0.004 4.644 4.640 0.000 0.000 0.199 204 D C 1.518 177.932 176.300 0.190 0.000 0.984 204 D CA 0.859 54.879 54.000 0.032 0.000 0.834 204 D CB -0.414 40.332 40.800 -0.090 0.000 0.955 204 D HN 0.396 nan 8.370 nan 0.000 0.465 205 F N 0.171 120.102 119.950 -0.032 0.000 2.146 205 F HA -0.062 4.465 4.527 0.001 0.000 0.298 205 F C 2.424 178.258 175.800 0.057 0.000 1.096 205 F CA 0.645 58.638 58.000 -0.012 0.000 1.275 205 F CB -1.329 37.634 39.000 -0.062 0.000 1.008 205 F HN 0.143 nan 8.300 nan 0.000 0.480 206 H N -1.185 118.023 119.070 0.230 0.000 2.319 206 H HA -0.291 4.265 4.556 0.000 0.000 0.297 206 H C 2.265 177.720 175.328 0.213 0.000 1.097 206 H CA 2.357 58.510 56.048 0.176 0.000 1.285 206 H CB -0.607 29.240 29.762 0.142 0.000 1.368 206 H HN 0.190 nan 8.280 nan 0.000 0.495 207 Y N 0.539 120.962 120.300 0.206 0.000 2.128 207 Y HA -0.223 4.327 4.550 0.000 0.000 0.284 207 Y C 2.305 178.299 175.900 0.156 0.000 1.154 207 Y CA 1.989 60.196 58.100 0.178 0.000 1.149 207 Y CB -0.633 37.917 38.460 0.149 0.000 0.976 207 Y HN 0.289 nan 8.280 nan 0.000 0.505 208 I N -0.722 119.866 120.570 0.030 0.000 2.163 208 I HA -0.314 3.856 4.170 0.000 0.000 0.243 208 I C 2.353 178.401 176.117 -0.115 0.000 1.085 208 I CA 1.450 62.708 61.300 -0.069 0.000 1.347 208 I CB -0.518 37.548 38.000 0.110 0.000 1.044 208 I HN 0.293 nan 8.210 nan 0.000 0.408 209 L N 0.009 121.174 121.223 -0.098 0.000 2.017 209 L HA -0.227 4.113 4.340 0.000 0.000 0.208 209 L C 2.617 179.372 176.870 -0.192 0.000 1.073 209 L CA 2.236 56.984 54.840 -0.154 0.000 0.745 209 L CB -0.743 41.225 42.059 -0.152 0.000 0.894 209 L HN 0.219 nan 8.230 nan 0.000 0.432 210 T N -1.613 112.824 114.554 -0.195 0.000 2.821 210 T HA -0.245 4.105 4.350 0.000 0.000 0.267 210 T C 1.640 176.346 174.700 0.009 0.000 1.046 210 T CA 1.360 63.397 62.100 -0.105 0.000 1.139 210 T CB -0.478 68.381 68.868 -0.015 0.000 0.871 210 T HN 0.575 nan 8.240 nan 0.000 0.454 211 W N 1.866 123.021 121.300 -0.242 0.000 2.358 211 W HA -0.125 4.535 4.660 0.000 0.000 0.303 211 W C 2.052 178.456 176.519 -0.192 0.000 1.208 211 W CA 1.156 58.362 57.345 -0.232 0.000 1.274 211 W CB -0.457 28.684 29.460 -0.532 0.000 1.138 211 W HN 0.361 nan 8.180 nan 0.000 0.515 212 N N 0.708 119.259 118.700 -0.249 0.000 2.142 212 N HA -0.211 4.529 4.740 0.000 0.000 0.186 212 N C 1.817 177.167 175.510 -0.266 0.000 1.023 212 N CA 1.625 54.447 53.050 -0.379 0.000 0.852 212 N CB -0.431 37.832 38.487 -0.374 0.000 0.998 212 N HN 0.222 nan 8.380 nan 0.000 0.424 213 K N 0.347 120.569 120.400 -0.296 0.000 2.009 213 K HA -0.169 4.151 4.320 0.000 0.000 0.210 213 K C 1.501 177.849 176.600 -0.421 0.000 1.049 213 K CA 1.448 57.502 56.287 -0.388 0.000 0.929 213 K CB -0.123 32.044 32.500 -0.554 0.000 0.714 213 K HN 0.138 nan 8.250 nan 0.000 0.440 214 Y N 0.412 120.575 120.300 -0.230 0.000 2.475 214 Y HA 0.072 4.622 4.550 0.001 0.000 0.289 214 Y C 1.599 177.317 175.900 -0.303 0.000 1.121 214 Y CA 0.647 58.602 58.100 -0.241 0.000 1.257 214 Y CB 0.261 38.571 38.460 -0.250 0.000 1.026 214 Y HN 0.208 nan 8.280 nan 0.000 0.555 215 N N -0.522 118.016 118.700 -0.270 0.000 2.220 215 N HA 0.031 4.771 4.740 0.000 0.000 0.195 215 N C 0.303 175.757 175.510 -0.092 0.000 1.123 215 N CA 0.393 53.275 53.050 -0.280 0.000 0.874 215 N CB 0.248 38.376 38.487 -0.599 0.000 0.995 215 N HN 0.160 nan 8.380 nan 0.000 0.498 216 S N 1.327 117.011 115.700 -0.028 0.000 2.576 216 S HA 0.219 4.690 4.470 0.000 0.000 0.276 216 S C -1.661 172.900 174.600 -0.064 0.000 1.339 216 S CA -0.899 57.306 58.200 0.009 0.000 1.039 216 S CB 1.584 64.794 63.200 0.016 0.000 0.902 216 S HN -0.148 nan 8.310 nan 0.000 0.516 217 P HA -0.106 nan 4.420 nan 0.000 0.216 217 P C 1.083 178.346 177.300 -0.063 0.000 1.154 217 P CA 1.253 64.303 63.100 -0.083 0.000 0.865 217 P CB -0.051 31.589 31.700 -0.099 0.000 0.789 218 L N -3.427 117.763 121.223 -0.055 0.000 2.599 218 L HA 0.115 4.455 4.340 0.000 0.000 0.230 218 L C 1.404 178.237 176.870 -0.061 0.000 1.141 218 L CA 0.404 55.214 54.840 -0.050 0.000 0.877 218 L CB -0.945 41.089 42.059 -0.042 0.000 1.009 218 L HN -0.079 nan 8.230 nan 0.000 0.447 219 R N 1.590 122.045 120.500 -0.074 0.000 3.416 219 R HA -0.215 4.125 4.340 0.000 0.000 0.263 219 R C 0.272 176.490 176.300 -0.137 0.000 1.053 219 R CA 1.587 57.629 56.100 -0.097 0.000 0.705 219 R CB -3.035 27.231 30.300 -0.056 0.000 1.124 219 R HN 0.761 nan 8.270 nan 0.000 0.444 220 R N -1.578 118.839 120.500 -0.139 0.000 2.733 220 R HA 0.582 4.922 4.340 0.000 0.000 0.272 220 R C -0.943 175.273 176.300 -0.141 0.000 1.029 220 R CA -0.618 55.391 56.100 -0.152 0.000 0.888 220 R CB 0.904 31.142 30.300 -0.102 0.000 1.251 220 R HN 0.222 nan 8.270 nan 0.000 0.464 221 N N -0.213 118.402 118.700 -0.141 0.000 2.483 221 N HA 0.198 4.938 4.740 0.000 0.000 0.269 221 N C -0.801 174.666 175.510 -0.073 0.000 1.209 221 N CA -0.271 52.710 53.050 -0.116 0.000 0.969 221 N CB 1.240 39.654 38.487 -0.122 0.000 1.173 221 N HN 0.435 nan 8.380 nan 0.000 0.475 222 T N 0.850 115.372 114.554 -0.053 0.000 2.946 222 T HA 0.099 4.450 4.350 0.000 0.000 0.311 222 T C 0.551 175.234 174.700 -0.029 0.000 1.063 222 T CA 0.011 62.095 62.100 -0.028 0.000 1.139 222 T CB 0.075 68.937 68.868 -0.010 0.000 0.994 222 T HN 0.609 nan 8.240 nan 0.000 0.547 223 T N 0.450 114.994 114.554 -0.017 0.000 2.949 223 T HA 0.516 4.866 4.350 0.000 0.000 0.287 223 T C 1.539 176.243 174.700 0.006 0.000 1.034 223 T CA -1.133 60.963 62.100 -0.007 0.000 1.018 223 T CB 0.829 69.693 68.868 -0.007 0.000 1.135 223 T HN 0.360 nan 8.240 nan 0.000 0.532 224 L N 0.180 121.416 121.223 0.023 0.000 2.083 224 L HA -0.067 4.273 4.340 0.000 0.000 0.209 224 L C 2.246 179.121 176.870 0.009 0.000 1.083 224 L CA 1.388 56.249 54.840 0.035 0.000 0.752 224 L CB -0.631 41.481 42.059 0.089 0.000 0.899 224 L HN 0.689 nan 8.230 nan 0.000 0.433 225 D N 0.080 120.482 120.400 0.004 0.000 2.117 225 D HA -0.178 4.462 4.640 0.000 0.000 0.197 225 D C 1.812 178.103 176.300 -0.014 0.000 0.987 225 D CA 1.115 55.108 54.000 -0.011 0.000 0.829 225 D CB -0.175 40.620 40.800 -0.008 0.000 0.961 225 D HN 0.272 nan 8.370 nan 0.000 0.460 226 D N -0.063 120.333 120.400 -0.008 0.000 2.092 226 D HA -0.107 4.534 4.640 0.000 0.000 0.193 226 D C 2.276 178.573 176.300 -0.004 0.000 0.994 226 D CA 0.601 54.597 54.000 -0.007 0.000 0.828 226 D CB -0.343 40.455 40.800 -0.003 0.000 0.963 226 D HN 0.078 nan 8.370 nan 0.000 0.450 227 V N 0.956 120.869 119.914 -0.001 0.000 2.427 227 V HA -0.126 3.994 4.120 0.000 0.000 0.248 227 V C 2.519 178.606 176.094 -0.012 0.000 1.051 227 V CA 1.877 64.177 62.300 0.000 0.000 1.048 227 V CB -0.925 30.902 31.823 0.007 0.000 0.666 227 V HN 0.235 nan 8.190 nan 0.000 0.456 228 G N 0.261 109.045 108.800 -0.026 0.000 2.440 228 G HA2 -0.173 3.787 3.960 0.000 0.000 0.218 228 G HA3 -0.173 3.787 3.960 0.000 0.000 0.218 228 G C 1.632 176.507 174.900 -0.042 0.000 1.154 228 G CA 0.973 46.044 45.100 -0.050 0.000 0.767 228 G HN 0.573 nan 8.290 nan 0.000 0.552 229 G N 1.062 109.846 108.800 -0.026 0.000 2.418 229 G HA2 0.048 4.009 3.960 0.000 0.000 0.217 229 G HA3 0.048 4.009 3.960 0.000 0.000 0.217 229 G C 2.065 176.974 174.900 0.015 0.000 1.158 229 G CA 1.533 46.625 45.100 -0.013 0.000 0.771 229 G HN 0.649 nan 8.290 nan 0.000 0.545 230 A N 1.166 123.999 122.820 0.021 0.000 1.902 230 A HA 0.252 4.572 4.320 0.000 0.000 0.217 230 A C 2.811 180.430 177.584 0.059 0.000 1.181 230 A CA 2.268 54.341 52.037 0.060 0.000 0.623 230 A CB -0.762 18.263 19.000 0.041 0.000 0.818 230 A HN 0.781 nan 8.150 nan 0.000 0.443 231 A N -0.269 122.552 122.820 0.002 0.000 1.902 231 A HA -0.042 4.278 4.320 0.000 0.000 0.217 231 A C 2.166 179.701 177.584 -0.083 0.000 1.181 231 A CA 1.443 53.455 52.037 -0.042 0.000 0.623 231 A CB -0.621 18.342 19.000 -0.062 0.000 0.818 231 A HN 0.471 nan 8.150 nan 0.000 0.443 232 L N -1.821 119.361 121.223 -0.068 0.000 2.013 232 L HA -0.255 4.085 4.340 0.000 0.000 0.212 232 L C 2.595 179.444 176.870 -0.034 0.000 1.073 232 L CA 2.065 56.857 54.840 -0.080 0.000 0.753 232 L CB -0.700 41.326 42.059 -0.055 0.000 0.890 232 L HN 0.625 nan 8.230 nan 0.000 0.432 233 Y N 0.771 121.027 120.300 -0.073 0.000 2.053 233 Y HA -0.302 4.249 4.550 0.000 0.000 0.277 233 Y C 2.295 178.162 175.900 -0.055 0.000 1.159 233 Y CA 1.808 59.875 58.100 -0.056 0.000 1.125 233 Y CB -0.508 37.927 38.460 -0.041 0.000 0.969 233 Y HN 0.004 nan 8.280 nan 0.000 0.492 234 L N -0.596 120.464 121.223 -0.271 0.000 2.156 234 L HA -0.168 4.172 4.340 0.000 0.000 0.208 234 L C 2.256 178.964 176.870 -0.271 0.000 1.095 234 L CA 0.934 55.550 54.840 -0.375 0.000 0.770 234 L CB -0.380 41.591 42.059 -0.148 0.000 0.914 234 L HN 0.286 nan 8.230 nan 0.000 0.439 235 L N -1.279 119.811 121.223 -0.222 0.000 2.477 235 L HA 0.072 4.412 4.340 0.000 0.000 0.220 235 L C 1.534 178.276 176.870 -0.213 0.000 1.106 235 L CA -0.135 54.569 54.840 -0.227 0.000 0.851 235 L CB -0.096 41.727 42.059 -0.394 0.000 0.994 235 L HN 0.268 nan 8.230 nan 0.000 0.462 236 S N -1.811 113.771 115.700 -0.197 0.000 2.719 236 S HA 0.160 4.630 4.470 0.000 0.000 0.285 236 S C 0.643 175.172 174.600 -0.119 0.000 1.137 236 S CA -0.662 57.455 58.200 -0.138 0.000 1.012 236 S CB 0.997 64.133 63.200 -0.106 0.000 1.134 236 S HN 0.007 nan 8.310 nan 0.000 0.544 237 D N 0.359 120.715 120.400 -0.074 0.000 2.350 237 D HA 0.039 4.679 4.640 0.000 0.000 0.216 237 D C 1.708 177.978 176.300 -0.051 0.000 0.968 237 D CA 0.490 54.455 54.000 -0.058 0.000 0.894 237 D CB -0.439 40.341 40.800 -0.032 0.000 0.909 237 D HN 0.436 nan 8.370 nan 0.000 0.520 238 L N 0.014 121.215 121.223 -0.037 0.000 2.131 238 L HA -0.074 4.266 4.340 0.000 0.000 0.210 238 L C 2.128 178.986 176.870 -0.020 0.000 1.092 238 L CA 1.306 56.180 54.840 0.057 0.000 0.759 238 L CB -0.349 41.823 42.059 0.189 0.000 0.903 238 L HN 0.075 nan 8.230 nan 0.000 0.435 239 G N -1.216 107.355 108.800 -0.382 0.000 3.371 239 G HA2 0.024 3.985 3.960 0.000 0.000 0.248 239 G HA3 0.024 3.985 3.960 0.000 0.000 0.248 239 G C 1.418 176.125 174.900 -0.321 0.000 1.161 239 G CA -0.404 44.233 45.100 -0.772 0.000 0.796 239 G HN 0.180 nan 8.290 nan 0.000 0.539 240 R N 0.007 120.417 120.500 -0.151 0.000 2.159 240 R HA -0.068 4.273 4.340 0.000 0.000 0.237 240 R C 2.350 178.621 176.300 -0.047 0.000 1.131 240 R CA 1.084 57.135 56.100 -0.081 0.000 0.982 240 R CB 0.038 30.312 30.300 -0.043 0.000 0.868 240 R HN 0.311 nan 8.270 nan 0.000 0.453 241 G N -0.712 108.076 108.800 -0.019 0.000 3.088 241 G HA2 0.001 3.961 3.960 0.000 0.000 0.217 241 G HA3 0.001 3.961 3.960 0.000 0.000 0.217 241 G C -0.066 174.848 174.900 0.023 0.000 1.159 241 G CA -0.051 45.057 45.100 0.012 0.000 0.760 241 G HN 0.063 nan 8.290 nan 0.000 0.550 242 T N 0.398 114.954 114.554 0.003 0.000 2.786 242 T HA 0.603 4.954 4.350 0.000 0.000 0.283 242 T C -0.712 173.982 174.700 -0.009 0.000 0.992 242 T CA -0.150 61.966 62.100 0.027 0.000 0.954 242 T CB 2.107 71.034 68.868 0.097 0.000 0.934 242 T HN 0.023 nan 8.240 nan 0.000 0.440 243 T N 1.006 115.564 114.554 0.007 0.000 2.889 243 T HA 0.556 4.906 4.350 0.000 0.000 0.315 243 T C 0.800 175.507 174.700 0.011 0.000 1.291 243 T CA 0.648 62.750 62.100 0.004 0.000 1.028 243 T CB 1.027 69.893 68.868 -0.003 0.000 1.235 243 T HN 0.987 nan 8.240 nan 0.000 0.491 244 G N 2.057 110.868 108.800 0.019 0.000 2.155 244 G HA2 -0.189 3.771 3.960 0.000 0.000 0.257 244 G HA3 -0.189 3.771 3.960 0.000 0.000 0.257 244 G C -0.079 174.832 174.900 0.019 0.000 0.983 244 G CA 0.890 46.002 45.100 0.020 0.000 0.676 244 G HN 0.872 nan 8.290 nan 0.000 0.528 245 E N 0.184 120.395 120.200 0.019 0.000 2.222 245 E HA 0.705 5.055 4.350 0.000 0.000 0.272 245 E C -0.140 176.453 176.600 -0.013 0.000 0.982 245 E CA -0.285 56.121 56.400 0.010 0.000 0.842 245 E CB 1.003 30.719 29.700 0.028 0.000 1.144 245 E HN 0.030 nan 8.360 nan 0.000 0.397 246 T N 3.094 117.618 114.554 -0.051 0.000 2.821 246 T HA 0.364 4.714 4.350 0.000 0.000 0.307 246 T C -0.947 173.618 174.700 -0.224 0.000 1.034 246 T CA -0.586 61.437 62.100 -0.128 0.000 0.953 246 T CB 0.604 69.385 68.868 -0.146 0.000 0.968 246 T HN 0.258 nan 8.240 nan 0.000 0.462 247 V N 4.714 124.524 119.914 -0.172 0.000 2.432 247 V HA 0.246 4.366 4.120 0.000 0.000 0.275 247 V C 0.055 176.005 176.094 -0.240 0.000 1.043 247 V CA -0.815 61.398 62.300 -0.146 0.000 0.925 247 V CB 0.226 32.039 31.823 -0.016 0.000 0.985 247 V HN 0.843 nan 8.190 nan 0.000 0.466 248 H N 2.934 121.917 119.070 -0.146 0.000 2.742 248 H HA 0.423 4.980 4.556 0.000 0.000 0.302 248 H C -0.181 175.095 175.328 -0.087 0.000 1.069 248 H CA -0.184 55.754 56.048 -0.182 0.000 1.446 248 H CB 1.029 30.485 29.762 -0.509 0.000 1.462 248 H HN 0.410 nan 8.280 nan 0.000 0.499 249 V N 4.277 124.232 119.914 0.067 0.000 2.313 249 V HA 0.117 4.237 4.120 0.000 0.000 0.262 249 V C -0.285 175.851 176.094 0.069 0.000 1.011 249 V CA -0.461 61.872 62.300 0.054 0.000 0.858 249 V CB 0.380 32.220 31.823 0.029 0.000 1.104 249 V HN 0.955 nan 8.190 nan 0.000 0.456 250 D N -0.104 120.351 120.400 0.092 0.000 2.672 250 D HA 0.058 4.699 4.640 0.000 0.000 0.287 250 D C 0.564 176.910 176.300 0.077 0.000 1.559 250 D CA -0.193 53.863 54.000 0.094 0.000 0.796 250 D CB -0.334 40.548 40.800 0.137 0.000 1.181 250 D HN 0.315 nan 8.370 nan 0.000 0.458 251 C N 0.516 119.848 119.300 0.052 0.000 4.358 251 C HA 0.079 4.539 4.460 0.000 0.000 0.287 251 C C 1.904 176.904 174.990 0.016 0.000 1.414 251 C CA 1.114 60.145 59.018 0.020 0.000 1.949 251 C CB -1.977 25.757 27.740 -0.011 0.000 1.274 251 C HN 1.115 nan 8.230 nan 0.000 0.793 252 G N -2.050 106.782 108.800 0.053 0.000 2.175 252 G HA2 -0.405 3.555 3.960 0.000 0.000 0.244 252 G HA3 -0.405 3.555 3.960 0.000 0.000 0.244 252 G C 0.327 175.098 174.900 -0.214 0.000 0.982 252 G CA 0.575 45.639 45.100 -0.060 0.000 0.641 252 G HN 1.054 nan 8.290 nan 0.000 0.527 253 Y N 2.191 122.381 120.300 -0.183 0.000 2.207 253 Y HA -0.218 4.332 4.550 0.000 0.000 0.287 253 Y C 2.780 178.409 175.900 -0.452 0.000 1.156 253 Y CA 2.522 60.463 58.100 -0.264 0.000 1.182 253 Y CB -0.196 38.143 38.460 -0.202 0.000 0.979 253 Y HN 0.689 nan 8.280 nan 0.000 0.521 254 H N -0.831 117.862 119.070 -0.627 0.000 2.489 254 H HA -0.100 4.456 4.556 0.000 0.000 0.295 254 H C 1.931 176.950 175.328 -0.515 0.000 1.082 254 H CA 1.701 57.212 56.048 -0.895 0.000 1.295 254 H CB -1.359 27.846 29.762 -0.928 0.000 1.380 254 H HN 0.411 nan 8.280 nan 0.000 0.548 255 V N -0.549 118.769 119.914 -0.992 0.000 3.541 255 V HA 0.167 4.288 4.120 0.000 0.000 0.267 255 V C 0.998 176.855 176.094 -0.396 0.000 1.213 255 V CA -0.171 61.771 62.300 -0.597 0.000 1.149 255 V CB -0.539 30.962 31.823 -0.536 0.000 0.822 255 V HN 0.069 nan 8.190 nan 0.000 0.462 256 V N 2.448 122.065 119.914 -0.495 0.000 2.439 256 V HA 0.498 4.619 4.120 0.000 0.000 0.271 256 V C 1.701 177.664 176.094 -0.218 0.000 1.040 256 V CA 0.925 63.002 62.300 -0.372 0.000 1.002 256 V CB 0.388 31.896 31.823 -0.525 0.000 1.000 256 V HN 0.460 nan 8.190 nan 0.000 0.477 257 G N 3.237 111.973 108.800 -0.107 0.000 2.777 257 G HA2 0.073 4.033 3.960 0.000 0.000 0.211 257 G HA3 0.073 4.033 3.960 0.000 0.000 0.211 257 G C 0.652 175.570 174.900 0.029 0.000 1.149 257 G CA 0.646 45.728 45.100 -0.030 0.000 0.785 257 G HN 0.624 nan 8.290 nan 0.000 0.536 258 M N -1.490 118.141 119.600 0.051 0.000 1.921 258 M HA 0.359 4.840 4.480 0.000 0.000 0.174 258 M C -0.934 175.504 176.300 0.230 0.000 1.839 258 M CA 0.080 55.456 55.300 0.128 0.000 0.912 258 M CB 0.876 33.526 32.600 0.083 0.000 1.551 258 M HN 0.010 nan 8.290 nan 0.000 0.619 259 K N 0.092 120.570 120.400 0.131 0.000 2.642 259 K HA 0.368 4.689 4.320 0.000 0.000 0.290 259 K C -1.390 175.193 176.600 -0.029 0.000 1.006 259 K CA -0.676 55.662 56.287 0.085 0.000 0.869 259 K CB 1.470 34.083 32.500 0.188 0.000 1.499 259 K HN 0.120 nan 8.250 nan 0.000 0.403 260 S N 0.666 116.301 115.700 -0.108 0.000 2.531 260 S HA 0.513 4.983 4.470 0.000 0.000 0.279 260 S C 0.067 174.633 174.600 -0.057 0.000 1.305 260 S CA 0.072 58.218 58.200 -0.090 0.000 1.058 260 S CB -0.091 63.043 63.200 -0.110 0.000 0.899 260 S HN 0.691 nan 8.310 nan 0.000 0.493 261 V N 0.000 119.890 119.914 -0.039 0.000 2.409 261 V HA 0.000 4.120 4.120 0.000 0.000 0.244 261 V CA 0.000 62.285 62.300 -0.026 0.000 1.235 261 V CB 0.000 31.815 31.823 -0.014 0.000 1.184 261 V HN 0.000 nan 8.190 nan 0.000 0.556