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 1b3o_1_A DATA FIRST_RESID 10 DATA SEQUENCE TSYVPDDGLT AQQLFNCGDG LTYNDFLILP GYIDFTADQV DLTSALTKKI DATA SEQUENCE TLKTPLVSSP MDTVTEAGMA IAMALTGGIG FIHHNCTPEF QANEVRKVKK DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXDYPLASKD AKKQLLCGAA IGTHEDDKYR DATA SEQUENCE LDLLAQAGVD VVVLDSSQGN SIFQINMIKY IKDKYPNLQV IGGNVVTAAQ DATA SEQUENCE AKNLIDAGVD ALRVGMGSXX XXXXXXXXXX XRPQATAVYK VSEYARRFGV DATA SEQUENCE PVIADGGIQN VGHIAKALAL GASTVMMGSL LAATTEAPGE YXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXD KGSIHKFVPY DATA SEQUENCE LIAGIQHSCQ DIGAKSLTQV RAMMYSGELK FEKRTSSAQV 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.739 174.700 0.065 0.000 1.109 10 T CA 0.000 62.126 62.100 0.044 0.000 1.349 10 T CB 0.000 68.889 68.868 0.036 0.000 0.612 11 S N 1.283 117.015 115.700 0.053 0.000 3.242 11 S HA -0.171 4.305 4.470 0.011 0.000 0.357 11 S C -0.321 174.318 174.600 0.065 0.000 0.897 11 S CA 1.038 59.260 58.200 0.037 0.000 1.349 11 S CB -0.999 62.205 63.200 0.006 0.000 0.981 11 S HN 0.685 nan 8.310 nan 0.000 0.558 12 Y N 2.825 123.117 120.300 -0.014 0.000 2.512 12 Y HA 0.347 4.903 4.550 0.010 0.000 0.268 12 Y C 0.738 176.631 175.900 -0.012 0.000 1.102 12 Y CA 0.784 58.877 58.100 -0.012 0.000 1.261 12 Y CB 0.486 38.941 38.460 -0.008 0.000 1.250 12 Y HN 0.879 nan 8.280 nan 0.000 0.506 13 V N -0.233 119.559 119.914 -0.204 0.000 4.079 13 V HA -0.250 3.876 4.120 0.011 0.000 0.492 13 V C -2.041 173.826 176.094 -0.377 0.000 0.683 13 V CA -0.481 61.687 62.300 -0.219 0.000 1.948 13 V CB -1.268 30.431 31.823 -0.207 0.000 2.331 13 V HN 0.306 nan 8.190 nan 0.000 0.505 14 P HA 0.115 nan 4.420 nan 0.000 0.203 14 P C 0.191 177.507 177.300 0.026 0.000 0.968 14 P CA 1.617 64.815 63.100 0.163 0.000 0.904 14 P CB 0.108 31.905 31.700 0.162 0.000 0.646 15 D N -2.405 118.011 120.400 0.027 0.000 2.726 15 D HA 0.121 4.767 4.640 0.011 0.000 0.203 15 D C -1.100 175.206 176.300 0.010 0.000 1.297 15 D CA -0.397 53.608 54.000 0.009 0.000 0.863 15 D CB 0.604 41.426 40.800 0.037 0.000 1.669 15 D HN -0.082 nan 8.370 nan 0.000 0.561 16 D N 1.199 121.597 120.400 -0.003 0.000 2.278 16 D HA 0.144 4.790 4.640 0.011 0.000 0.234 16 D C 1.389 177.700 176.300 0.018 0.000 1.344 16 D CA 0.486 54.487 54.000 0.002 0.000 0.892 16 D CB 0.407 41.201 40.800 -0.010 0.000 1.204 16 D HN 0.436 nan 8.370 nan 0.000 0.489 17 G N -0.296 108.519 108.800 0.024 0.000 2.090 17 G HA2 0.041 4.008 3.960 0.011 0.000 0.525 17 G HA3 0.041 4.008 3.960 0.011 0.000 0.525 17 G C 0.324 175.256 174.900 0.053 0.000 1.411 17 G CA -0.262 44.862 45.100 0.040 0.000 1.069 17 G HN 0.275 nan 8.290 nan 0.000 0.522 18 L N -0.788 120.481 121.223 0.077 0.000 2.468 18 L HA 0.397 4.743 4.340 0.011 0.000 0.254 18 L C 0.828 177.800 176.870 0.171 0.000 1.171 18 L CA 0.192 55.075 54.840 0.072 0.000 0.809 18 L CB 0.616 42.668 42.059 -0.011 0.000 1.155 18 L HN 0.285 nan 8.230 nan 0.000 0.473 19 T N 0.621 115.247 114.554 0.120 0.000 2.797 19 T HA 0.421 4.777 4.350 0.011 0.000 0.279 19 T C 1.230 175.989 174.700 0.098 0.000 0.991 19 T CA 0.064 62.276 62.100 0.186 0.000 0.979 19 T CB 1.734 70.673 68.868 0.118 0.000 0.943 19 T HN 0.689 nan 8.240 nan 0.000 0.444 20 A N 3.079 126.020 122.820 0.201 0.000 1.969 20 A HA -0.304 4.022 4.320 0.011 0.000 0.223 20 A C 2.142 179.578 177.584 -0.248 0.000 1.218 20 A CA 2.513 54.452 52.037 -0.165 0.000 0.667 20 A CB -0.809 18.224 19.000 0.055 0.000 0.826 20 A HN 0.899 nan 8.150 nan 0.000 0.472 21 Q N -1.327 118.455 119.800 -0.030 0.000 1.942 21 Q HA -0.260 4.086 4.340 0.011 0.000 0.203 21 Q C 2.357 178.281 176.000 -0.128 0.000 0.987 21 Q CA 1.816 57.612 55.803 -0.012 0.000 0.844 21 Q CB -0.279 28.536 28.738 0.128 0.000 0.911 21 Q HN 0.781 nan 8.270 nan 0.000 0.423 22 Q N -0.240 119.504 119.800 -0.093 0.000 2.242 22 Q HA -0.237 4.109 4.340 0.011 0.000 0.211 22 Q C 2.045 177.894 176.000 -0.251 0.000 0.992 22 Q CA 1.538 57.266 55.803 -0.125 0.000 0.889 22 Q CB -0.118 28.567 28.738 -0.088 0.000 0.913 22 Q HN 0.331 nan 8.270 nan 0.000 0.422 23 L N -1.299 119.660 121.223 -0.441 0.000 2.270 23 L HA -0.006 4.341 4.340 0.011 0.000 0.210 23 L C 0.592 176.853 176.870 -1.015 0.000 1.104 23 L CA 1.311 55.687 54.840 -0.774 0.000 0.804 23 L CB 0.282 41.668 42.059 -1.122 0.000 0.937 23 L HN 0.053 nan 8.230 nan 0.000 0.450 24 F N -0.773 118.848 119.950 -0.548 0.000 2.791 24 F HA 0.369 4.901 4.527 0.008 0.000 0.308 24 F C 1.045 176.695 175.800 -0.249 0.000 1.138 24 F CA -0.291 57.399 58.000 -0.517 0.000 1.294 24 F CB -0.155 38.279 39.000 -0.942 0.000 0.975 24 F HN 0.046 nan 8.300 nan 0.000 0.512 25 N N -0.926 117.732 118.700 -0.069 0.000 2.142 25 N HA 0.055 4.802 4.740 0.011 0.000 0.233 25 N C -0.573 174.921 175.510 -0.026 0.000 1.335 25 N CA 0.242 53.304 53.050 0.021 0.000 0.837 25 N CB 0.836 39.358 38.487 0.059 0.000 1.238 25 N HN 0.125 nan 8.380 nan 0.000 0.501 26 C N 1.202 120.453 119.300 -0.082 0.000 2.683 26 C HA 0.441 4.907 4.460 0.011 0.000 0.371 26 C C 1.640 176.589 174.990 -0.069 0.000 1.330 26 C CA -0.104 58.864 59.018 -0.083 0.000 1.664 26 C CB -2.180 25.481 27.740 -0.131 0.000 2.051 26 C HN 0.592 nan 8.230 nan 0.000 0.544 27 G N 3.366 112.143 108.800 -0.039 0.000 2.468 27 G HA2 -0.263 3.703 3.960 0.011 0.000 0.311 27 G HA3 -0.263 3.703 3.960 0.011 0.000 0.311 27 G C 0.532 175.409 174.900 -0.039 0.000 0.942 27 G CA 1.220 46.302 45.100 -0.029 0.000 0.893 27 G HN 0.764 nan 8.290 nan 0.000 0.513 28 D N 0.569 120.935 120.400 -0.056 0.000 2.119 28 D HA 0.281 4.927 4.640 0.011 0.000 0.231 28 D C 1.678 177.962 176.300 -0.027 0.000 0.999 28 D CA 1.569 55.529 54.000 -0.065 0.000 0.915 28 D CB -0.466 40.253 40.800 -0.135 0.000 1.017 28 D HN 1.348 nan 8.370 nan 0.000 0.437 29 G N 1.098 109.894 108.800 -0.006 0.000 2.963 29 G HA2 -0.122 3.844 3.960 0.011 0.000 0.262 29 G HA3 -0.122 3.844 3.960 0.011 0.000 0.262 29 G C -0.384 174.532 174.900 0.026 0.000 1.043 29 G CA -0.223 44.885 45.100 0.014 0.000 1.223 29 G HN 0.149 nan 8.290 nan 0.000 0.574 30 L N 0.476 121.741 121.223 0.070 0.000 2.358 30 L HA 0.810 5.156 4.340 0.011 0.000 0.268 30 L C 0.946 177.876 176.870 0.100 0.000 1.032 30 L CA -0.950 53.961 54.840 0.119 0.000 0.805 30 L CB 1.823 44.007 42.059 0.208 0.000 1.253 30 L HN 0.337 nan 8.230 nan 0.000 0.452 31 T N -1.714 112.906 114.554 0.110 0.000 2.922 31 T HA 0.266 4.623 4.350 0.011 0.000 0.281 31 T C 0.562 175.323 174.700 0.102 0.000 1.005 31 T CA -0.259 61.831 62.100 -0.018 0.000 0.982 31 T CB 0.915 69.769 68.868 -0.024 0.000 1.158 31 T HN 0.300 nan 8.240 nan 0.000 0.566 32 Y N 0.863 121.179 120.300 0.027 0.000 2.373 32 Y HA 0.042 4.598 4.550 0.009 0.000 0.293 32 Y C 2.320 178.139 175.900 -0.134 0.000 1.129 32 Y CA 0.582 58.655 58.100 -0.045 0.000 1.226 32 Y CB -0.316 38.052 38.460 -0.154 0.000 1.000 32 Y HN 0.448 nan 8.280 nan 0.000 0.549 33 N N -0.132 118.638 118.700 0.117 0.000 2.398 33 N HA -0.071 4.675 4.740 0.011 0.000 0.188 33 N C 0.413 175.955 175.510 0.052 0.000 1.122 33 N CA 0.534 53.630 53.050 0.077 0.000 0.866 33 N CB 0.026 38.583 38.487 0.115 0.000 0.970 33 N HN 0.412 nan 8.380 nan 0.000 0.462 34 D N 0.252 120.726 120.400 0.124 0.000 2.355 34 D HA 0.027 4.674 4.640 0.011 0.000 0.218 34 D C 0.301 176.764 176.300 0.273 0.000 1.004 34 D CA 0.421 54.534 54.000 0.188 0.000 0.880 34 D CB 0.278 41.212 40.800 0.223 0.000 0.911 34 D HN 0.300 nan 8.370 nan 0.000 0.528 35 F N -1.141 118.888 119.950 0.131 0.000 2.686 35 F HA 0.575 5.106 4.527 0.008 0.000 0.311 35 F C -1.569 174.339 175.800 0.180 0.000 1.128 35 F CA -1.335 56.750 58.000 0.140 0.000 0.946 35 F CB 0.964 40.054 39.000 0.150 0.000 1.336 35 F HN -0.380 nan 8.300 nan 0.000 0.457 36 L N 1.771 123.131 121.223 0.228 0.000 2.257 36 L HA 0.662 5.009 4.340 0.011 0.000 0.257 36 L C -0.917 176.146 176.870 0.323 0.000 1.033 36 L CA -1.252 53.664 54.840 0.127 0.000 0.835 36 L CB 2.483 44.580 42.059 0.064 0.000 1.398 36 L HN 0.624 nan 8.230 nan 0.000 0.429 37 I N 1.641 122.308 120.570 0.163 0.000 2.433 37 I HA 0.245 4.422 4.170 0.011 0.000 0.292 37 I C -0.875 175.221 176.117 -0.035 0.000 1.001 37 I CA -0.922 60.407 61.300 0.048 0.000 1.119 37 I CB 1.897 39.886 38.000 -0.018 0.000 1.289 37 I HN 0.183 nan 8.210 nan 0.000 0.438 38 L N 8.534 129.711 121.223 -0.077 0.000 2.455 38 L HA 0.249 4.596 4.340 0.011 0.000 0.272 38 L C -1.591 175.237 176.870 -0.070 0.000 1.174 38 L CA -1.320 53.485 54.840 -0.057 0.000 0.869 38 L CB -0.726 41.303 42.059 -0.051 0.000 1.130 38 L HN 0.397 nan 8.230 nan 0.000 0.474 39 P HA 0.181 nan 4.420 nan 0.000 0.271 39 P C -0.139 177.143 177.300 -0.029 0.000 1.238 39 P CA -0.181 62.894 63.100 -0.041 0.000 0.794 39 P CB 0.978 32.659 31.700 -0.031 0.000 0.959 40 G N -0.459 108.332 108.800 -0.015 0.000 3.302 40 G HA2 0.345 4.311 3.960 0.011 0.000 0.170 40 G HA3 0.345 4.311 3.960 0.011 0.000 0.170 40 G C -1.703 173.245 174.900 0.079 0.000 1.119 40 G CA -0.197 44.916 45.100 0.022 0.000 0.826 40 G HN 0.508 nan 8.290 nan 0.000 0.646 41 Y N 1.134 121.396 120.300 -0.063 0.000 2.345 41 Y HA 0.642 5.198 4.550 0.010 0.000 0.331 41 Y C -0.203 175.607 175.900 -0.149 0.000 0.959 41 Y CA -1.818 56.233 58.100 -0.082 0.000 1.204 41 Y CB 0.484 38.914 38.460 -0.051 0.000 1.135 41 Y HN 0.235 nan 8.280 nan 0.000 0.477 42 I N 6.841 127.096 120.570 -0.525 0.000 2.416 42 I HA 0.175 4.351 4.170 0.011 0.000 0.288 42 I C -0.471 175.057 176.117 -0.981 0.000 1.051 42 I CA 0.195 61.047 61.300 -0.748 0.000 1.375 42 I CB 0.831 38.556 38.000 -0.458 0.000 1.407 42 I HN 0.646 nan 8.210 nan 0.000 0.516 43 D N 6.968 126.763 120.400 -1.008 0.000 3.404 43 D HA 0.204 4.851 4.640 0.011 0.000 0.329 43 D C -0.709 175.456 176.300 -0.225 0.000 1.421 43 D CA -0.223 53.421 54.000 -0.593 0.000 0.742 43 D CB -0.038 40.397 40.800 -0.608 0.000 1.290 43 D HN 0.329 nan 8.370 nan 0.000 0.600 44 F N -2.150 117.704 119.950 -0.160 0.000 2.843 44 F HA 0.482 5.015 4.527 0.010 0.000 0.323 44 F C -0.750 174.997 175.800 -0.089 0.000 1.142 44 F CA -1.166 56.773 58.000 -0.102 0.000 0.925 44 F CB 0.037 38.984 39.000 -0.087 0.000 1.277 44 F HN -0.111 nan 8.300 nan 0.000 0.446 45 T N -0.468 114.225 114.554 0.232 0.000 2.882 45 T HA 0.602 4.958 4.350 0.011 0.000 0.287 45 T C 1.067 175.896 174.700 0.216 0.000 1.014 45 T CA -0.126 62.047 62.100 0.122 0.000 1.049 45 T CB 1.486 70.382 68.868 0.048 0.000 1.001 45 T HN 1.403 nan 8.240 nan 0.000 0.525 46 A N 1.863 124.733 122.820 0.084 0.000 1.908 46 A HA -0.129 4.198 4.320 0.011 0.000 0.218 46 A C 1.852 179.471 177.584 0.058 0.000 1.181 46 A CA 1.917 54.005 52.037 0.084 0.000 0.627 46 A CB -1.301 17.685 19.000 -0.023 0.000 0.818 46 A HN 1.029 nan 8.150 nan 0.000 0.445 47 D N -0.564 119.849 120.400 0.020 0.000 2.403 47 D HA -0.146 4.500 4.640 0.011 0.000 0.227 47 D C 1.425 177.724 176.300 -0.003 0.000 0.995 47 D CA 1.037 55.038 54.000 0.003 0.000 0.928 47 D CB -0.432 40.364 40.800 -0.006 0.000 0.887 47 D HN 0.632 nan 8.370 nan 0.000 0.529 48 Q N -0.214 119.589 119.800 0.006 0.000 2.319 48 Q HA 0.152 4.499 4.340 0.011 0.000 0.202 48 Q C -0.056 175.873 176.000 -0.118 0.000 0.896 48 Q CA -0.120 55.648 55.803 -0.059 0.000 0.942 48 Q CB 1.231 29.917 28.738 -0.087 0.000 1.083 48 Q HN 0.218 nan 8.270 nan 0.000 0.510 49 V N 2.747 122.623 119.914 -0.062 0.000 2.470 49 V HA -0.015 4.111 4.120 0.011 0.000 0.276 49 V C -0.148 175.912 176.094 -0.056 0.000 1.040 49 V CA -0.124 62.134 62.300 -0.070 0.000 1.008 49 V CB 0.838 32.668 31.823 0.012 0.000 0.990 49 V HN 0.148 nan 8.190 nan 0.000 0.477 50 D N 4.937 125.295 120.400 -0.070 0.000 2.313 50 D HA 0.253 4.899 4.640 0.011 0.000 0.239 50 D C 0.484 176.766 176.300 -0.030 0.000 1.142 50 D CA -0.200 53.772 54.000 -0.047 0.000 0.847 50 D CB 0.982 41.750 40.800 -0.054 0.000 1.082 50 D HN 0.434 nan 8.370 nan 0.000 0.480 51 L N 3.200 124.411 121.223 -0.020 0.000 2.728 51 L HA 0.181 4.528 4.340 0.011 0.000 0.235 51 L C 0.555 177.422 176.870 -0.006 0.000 1.197 51 L CA -0.271 54.561 54.840 -0.013 0.000 0.992 51 L CB -0.335 41.715 42.059 -0.014 0.000 1.263 51 L HN 0.371 nan 8.230 nan 0.000 0.484 52 T N 0.594 115.144 114.554 -0.006 0.000 2.902 52 T HA 0.153 4.509 4.350 0.011 0.000 0.301 52 T C 0.452 175.156 174.700 0.006 0.000 1.012 52 T CA 0.531 62.632 62.100 0.001 0.000 1.151 52 T CB 0.736 69.603 68.868 -0.002 0.000 0.946 52 T HN 0.191 nan 8.240 nan 0.000 0.542 53 S N 1.241 116.948 115.700 0.012 0.000 2.627 53 S HA 0.733 5.210 4.470 0.011 0.000 0.283 53 S C -0.556 174.058 174.600 0.023 0.000 1.127 53 S CA -0.922 57.289 58.200 0.018 0.000 0.863 53 S CB 1.899 65.110 63.200 0.019 0.000 1.121 53 S HN 0.857 nan 8.310 nan 0.000 0.479 54 A N 1.453 124.289 122.820 0.027 0.000 2.253 54 A HA 0.575 4.901 4.320 0.011 0.000 0.316 54 A C 0.582 178.189 177.584 0.039 0.000 1.327 54 A CA -0.491 51.564 52.037 0.030 0.000 0.917 54 A CB 0.087 19.103 19.000 0.028 0.000 1.162 54 A HN 0.791 nan 8.150 nan 0.000 0.535 55 L N 3.369 124.621 121.223 0.047 0.000 2.044 55 L HA 0.117 4.463 4.340 0.011 0.000 0.205 55 L C 1.241 178.151 176.870 0.066 0.000 1.075 55 L CA 2.602 57.482 54.840 0.067 0.000 0.747 55 L CB -0.052 42.063 42.059 0.093 0.000 0.903 55 L HN 0.832 nan 8.230 nan 0.000 0.435 56 T N -5.648 108.939 114.554 0.055 0.000 2.816 56 T HA 0.245 4.601 4.350 0.011 0.000 0.299 56 T C 0.666 175.387 174.700 0.035 0.000 1.230 56 T CA -0.598 61.531 62.100 0.049 0.000 1.007 56 T CB 1.225 70.125 68.868 0.053 0.000 1.289 56 T HN 0.074 nan 8.240 nan 0.000 0.508 57 K N 0.346 120.765 120.400 0.032 0.000 2.163 57 K HA -0.174 4.152 4.320 0.011 0.000 0.210 57 K C 1.183 177.795 176.600 0.020 0.000 1.048 57 K CA 1.775 58.077 56.287 0.025 0.000 0.928 57 K CB -0.171 32.344 32.500 0.025 0.000 0.716 57 K HN 0.523 nan 8.250 nan 0.000 0.459 58 K N -0.353 120.059 120.400 0.019 0.000 2.536 58 K HA 0.213 4.540 4.320 0.011 0.000 0.203 58 K C -0.628 175.979 176.600 0.012 0.000 1.063 58 K CA -0.132 56.163 56.287 0.013 0.000 1.063 58 K CB 1.034 33.540 32.500 0.009 0.000 0.843 58 K HN -0.037 nan 8.250 nan 0.000 0.521 59 I N 1.254 121.834 120.570 0.018 0.000 2.433 59 I HA 0.311 4.487 4.170 0.011 0.000 0.292 59 I C -0.227 175.904 176.117 0.022 0.000 1.001 59 I CA -0.374 60.936 61.300 0.016 0.000 1.119 59 I CB 1.816 39.828 38.000 0.021 0.000 1.289 59 I HN -0.144 nan 8.210 nan 0.000 0.438 60 T N 6.762 121.326 114.554 0.017 0.000 2.921 60 T HA 0.681 5.037 4.350 0.011 0.000 0.297 60 T C -0.218 174.493 174.700 0.018 0.000 1.013 60 T CA -0.495 61.617 62.100 0.019 0.000 0.990 60 T CB 1.983 70.859 68.868 0.014 0.000 1.023 60 T HN 0.268 nan 8.240 nan 0.000 0.447 61 L N 2.377 123.613 121.223 0.022 0.000 2.322 61 L HA 0.593 4.939 4.340 0.011 0.000 0.269 61 L C 1.068 177.947 176.870 0.016 0.000 1.012 61 L CA -1.206 53.646 54.840 0.021 0.000 0.815 61 L CB 1.223 43.299 42.059 0.029 0.000 1.295 61 L HN 0.403 nan 8.230 nan 0.000 0.438 62 K N 0.661 121.070 120.400 0.015 0.000 2.487 62 K HA 0.110 4.436 4.320 0.011 0.000 0.192 62 K C 0.233 176.838 176.600 0.008 0.000 1.027 62 K CA 0.260 56.554 56.287 0.012 0.000 1.054 62 K CB -0.048 32.462 32.500 0.017 0.000 0.824 62 K HN 0.875 nan 8.250 nan 0.000 0.510 63 T N -2.920 111.640 114.554 0.009 0.000 2.885 63 T HA 0.241 4.597 4.350 0.011 0.000 0.322 63 T C -2.764 171.942 174.700 0.010 0.000 1.387 63 T CA -1.289 60.813 62.100 0.004 0.000 1.041 63 T CB 2.766 71.634 68.868 -0.001 0.000 1.287 63 T HN -0.256 nan 8.240 nan 0.000 0.491 64 P HA 0.225 nan 4.420 nan 0.000 0.253 64 P C 0.110 177.421 177.300 0.017 0.000 1.260 64 P CA -0.222 62.886 63.100 0.013 0.000 0.800 64 P CB 0.070 31.773 31.700 0.005 0.000 1.162 65 L N 0.451 121.684 121.223 0.017 0.000 2.367 65 L HA 0.316 4.663 4.340 0.011 0.000 0.275 65 L C 0.171 177.069 176.870 0.047 0.000 1.129 65 L CA -0.426 54.430 54.840 0.026 0.000 0.839 65 L CB 1.079 43.151 42.059 0.022 0.000 1.133 65 L HN -0.249 nan 8.230 nan 0.000 0.453 66 V N 1.553 121.495 119.914 0.045 0.000 2.668 66 V HA 0.273 4.400 4.120 0.011 0.000 0.304 66 V C -0.012 176.107 176.094 0.041 0.000 1.071 66 V CA -0.705 61.632 62.300 0.063 0.000 0.894 66 V CB 2.092 33.922 31.823 0.013 0.000 1.008 66 V HN 0.904 nan 8.190 nan 0.000 0.425 67 S N 2.797 118.550 115.700 0.088 0.000 2.617 67 S HA 0.593 5.069 4.470 0.011 0.000 0.269 67 S C 0.132 174.759 174.600 0.044 0.000 1.292 67 S CA -0.410 57.834 58.200 0.073 0.000 1.010 67 S CB 1.651 64.906 63.200 0.093 0.000 0.944 67 S HN 0.819 nan 8.310 nan 0.000 0.536 68 S N 1.336 117.053 115.700 0.028 0.000 2.586 68 S HA 0.443 4.919 4.470 0.011 0.000 0.274 68 S C -2.688 171.952 174.600 0.066 0.000 1.281 68 S CA -1.733 56.470 58.200 0.005 0.000 1.035 68 S CB 0.133 63.334 63.200 0.000 0.000 0.962 68 S HN 0.578 nan 8.310 nan 0.000 0.512 69 P HA 0.276 nan 4.420 nan 0.000 0.237 69 P C -1.057 176.333 177.300 0.149 0.000 1.788 69 P CA 0.336 63.520 63.100 0.140 0.000 1.061 69 P CB -0.241 31.509 31.700 0.084 0.000 1.967 70 M N 1.538 121.214 119.600 0.128 0.000 2.267 70 M HA 0.165 4.652 4.480 0.011 0.000 0.289 70 M C 1.021 177.281 176.300 -0.066 0.000 1.043 70 M CA -0.577 54.763 55.300 0.065 0.000 0.928 70 M CB 2.584 35.200 32.600 0.027 0.000 1.613 70 M HN 0.111 nan 8.290 nan 0.000 0.450 71 D N 0.437 120.684 120.400 -0.254 0.000 2.228 71 D HA -0.180 4.466 4.640 0.011 0.000 0.203 71 D C 1.223 177.339 176.300 -0.307 0.000 0.988 71 D CA 2.111 55.685 54.000 -0.710 0.000 0.864 71 D CB -0.406 40.050 40.800 -0.573 0.000 0.928 71 D HN 0.757 nan 8.370 nan 0.000 0.469 72 T N -2.400 112.066 114.554 -0.146 0.000 3.148 72 T HA 0.217 4.574 4.350 0.011 0.000 0.253 72 T C 1.660 176.328 174.700 -0.054 0.000 1.134 72 T CA 0.049 62.100 62.100 -0.082 0.000 1.051 72 T CB 0.486 69.324 68.868 -0.051 0.000 0.959 72 T HN 0.117 nan 8.240 nan 0.000 0.525 73 V N -0.326 119.560 119.914 -0.046 0.000 3.449 73 V HA 0.266 4.392 4.120 0.011 0.000 0.208 73 V C 0.769 176.876 176.094 0.022 0.000 1.269 73 V CA 0.174 62.469 62.300 -0.008 0.000 1.301 73 V CB 0.404 32.234 31.823 0.011 0.000 1.306 73 V HN 0.337 nan 8.190 nan 0.000 0.531 74 T N 2.027 116.616 114.554 0.058 0.000 2.794 74 T HA 0.678 5.034 4.350 0.011 0.000 0.280 74 T C -0.828 173.973 174.700 0.168 0.000 0.987 74 T CA -0.116 62.047 62.100 0.105 0.000 0.993 74 T CB 1.119 70.068 68.868 0.134 0.000 0.939 74 T HN 0.413 nan 8.240 nan 0.000 0.449 75 E N 1.246 121.522 120.200 0.127 0.000 2.677 75 E HA 0.423 4.779 4.350 0.011 0.000 0.330 75 E C 0.505 177.141 176.600 0.060 0.000 0.933 75 E CA -0.370 56.112 56.400 0.136 0.000 0.797 75 E CB 1.437 31.261 29.700 0.207 0.000 1.326 75 E HN 0.672 nan 8.360 nan 0.000 0.404 76 A N 2.825 125.651 122.820 0.010 0.000 1.386 76 A HA -0.435 3.892 4.320 0.011 0.000 0.382 76 A C 1.887 179.473 177.584 0.005 0.000 5.504 76 A CA 3.147 55.174 52.037 -0.016 0.000 1.054 76 A CB -2.181 16.794 19.000 -0.041 0.000 1.038 76 A HN 0.968 nan 8.150 nan 0.000 0.602 77 G N -1.936 106.878 108.800 0.022 0.000 2.553 77 G HA2 -0.230 3.736 3.960 0.011 0.000 0.218 77 G HA3 -0.230 3.736 3.960 0.011 0.000 0.218 77 G C 1.500 176.416 174.900 0.026 0.000 1.195 77 G CA 2.920 48.037 45.100 0.030 0.000 0.779 77 G HN 1.094 nan 8.290 nan 0.000 0.577 78 M N 1.510 121.126 119.600 0.027 0.000 2.059 78 M HA 0.202 4.688 4.480 0.011 0.000 0.259 78 M C 2.775 179.080 176.300 0.009 0.000 1.072 78 M CA 1.987 57.298 55.300 0.018 0.000 1.117 78 M CB -0.770 31.849 32.600 0.032 0.000 1.320 78 M HN 0.255 nan 8.290 nan 0.000 0.408 79 A N 0.176 123.006 122.820 0.017 0.000 2.009 79 A HA -0.216 4.111 4.320 0.011 0.000 0.222 79 A C 2.201 179.773 177.584 -0.020 0.000 1.175 79 A CA 2.327 54.366 52.037 0.003 0.000 0.651 79 A CB -1.332 17.662 19.000 -0.011 0.000 0.815 79 A HN 0.680 nan 8.150 nan 0.000 0.459 80 I N -0.926 119.633 120.570 -0.018 0.000 2.162 80 I HA -0.203 3.974 4.170 0.011 0.000 0.238 80 I C 3.035 179.124 176.117 -0.047 0.000 1.076 80 I CA 0.884 62.170 61.300 -0.024 0.000 1.353 80 I CB -0.613 37.386 38.000 -0.003 0.000 1.063 80 I HN 0.360 nan 8.210 nan 0.000 0.408 81 A N 0.656 123.450 122.820 -0.043 0.000 1.869 81 A HA -0.348 3.978 4.320 0.011 0.000 0.218 81 A C 2.301 179.761 177.584 -0.207 0.000 1.203 81 A CA 2.426 54.364 52.037 -0.166 0.000 0.638 81 A CB -0.867 17.991 19.000 -0.236 0.000 0.831 81 A HN 0.385 nan 8.150 nan 0.000 0.450 82 M N -0.171 119.358 119.600 -0.118 0.000 2.147 82 M HA -0.276 4.210 4.480 0.011 0.000 0.253 82 M C 2.193 178.453 176.300 -0.067 0.000 1.075 82 M CA 2.199 57.458 55.300 -0.069 0.000 1.085 82 M CB -0.793 31.803 32.600 -0.006 0.000 1.305 82 M HN 0.481 nan 8.290 nan 0.000 0.409 83 A N -1.031 121.751 122.820 -0.063 0.000 1.929 83 A HA -0.059 4.268 4.320 0.011 0.000 0.216 83 A C 2.179 179.715 177.584 -0.079 0.000 1.176 83 A CA 1.382 53.387 52.037 -0.053 0.000 0.628 83 A CB -0.890 18.083 19.000 -0.044 0.000 0.816 83 A HN 0.550 nan 8.150 nan 0.000 0.444 84 L N 0.085 121.218 121.223 -0.150 0.000 2.042 84 L HA -0.172 4.174 4.340 0.011 0.000 0.210 84 L C 2.826 179.555 176.870 -0.235 0.000 1.076 84 L CA 1.900 56.568 54.840 -0.288 0.000 0.749 84 L CB -0.822 40.888 42.059 -0.581 0.000 0.893 84 L HN 0.655 nan 8.230 nan 0.000 0.432 85 T N -4.198 110.244 114.554 -0.187 0.000 3.113 85 T HA 0.221 4.578 4.350 0.011 0.000 0.256 85 T C 1.339 176.030 174.700 -0.015 0.000 1.131 85 T CA 0.647 62.700 62.100 -0.078 0.000 1.074 85 T CB 0.681 69.474 68.868 -0.124 0.000 0.944 85 T HN 0.512 nan 8.240 nan 0.000 0.516 86 G N -0.433 108.356 108.800 -0.019 0.000 2.296 86 G HA2 0.053 4.020 3.960 0.011 0.000 0.188 86 G HA3 0.053 4.020 3.960 0.011 0.000 0.188 86 G C 0.531 175.434 174.900 0.005 0.000 1.000 86 G CA -0.092 45.010 45.100 0.004 0.000 0.672 86 G HN 0.883 nan 8.290 nan 0.000 0.483 87 G N -0.520 108.280 108.800 -0.001 0.000 3.182 87 G HA2 0.787 4.754 3.960 0.011 0.000 0.167 87 G HA3 0.787 4.754 3.960 0.011 0.000 0.167 87 G C -0.211 174.710 174.900 0.034 0.000 1.537 87 G CA -0.013 45.100 45.100 0.022 0.000 1.046 87 G HN 1.296 nan 8.290 nan 0.000 0.580 88 I N -2.185 118.424 120.570 0.065 0.000 2.739 88 I HA 0.531 4.707 4.170 0.011 0.000 0.295 88 I C -0.944 175.271 176.117 0.162 0.000 1.677 88 I CA -0.600 60.747 61.300 0.078 0.000 0.976 88 I CB 1.665 39.725 38.000 0.099 0.000 1.430 88 I HN 0.886 nan 8.210 nan 0.000 0.525 89 G N 3.851 112.722 108.800 0.119 0.000 2.574 89 G HA2 0.759 4.726 3.960 0.011 0.000 0.299 89 G HA3 0.759 4.726 3.960 0.011 0.000 0.299 89 G C -2.097 172.928 174.900 0.209 0.000 1.298 89 G CA -0.389 44.852 45.100 0.234 0.000 0.952 89 G HN 0.273 nan 8.290 nan 0.000 0.477 90 F N 1.152 121.102 119.950 -0.001 0.000 2.460 90 F HA 0.431 4.965 4.527 0.012 0.000 0.341 90 F C 0.224 176.032 175.800 0.013 0.000 1.130 90 F CA -1.413 56.581 58.000 -0.010 0.000 0.962 90 F CB 1.677 40.667 39.000 -0.017 0.000 1.171 90 F HN 0.093 nan 8.300 nan 0.000 0.436 91 I N 4.042 124.677 120.570 0.109 0.000 2.588 91 I HA 0.013 4.189 4.170 0.011 0.000 0.283 91 I C 0.820 177.006 176.117 0.115 0.000 1.119 91 I CA -0.305 61.057 61.300 0.104 0.000 1.419 91 I CB 0.107 38.099 38.000 -0.013 0.000 1.394 91 I HN 0.577 nan 8.210 nan 0.000 0.562 92 H N 6.151 125.290 119.070 0.115 0.000 2.764 92 H HA 0.104 4.666 4.556 0.011 0.000 0.341 92 H C 0.062 175.533 175.328 0.238 0.000 1.072 92 H CA -0.282 55.863 56.048 0.160 0.000 1.444 92 H CB -0.099 29.761 29.762 0.163 0.000 1.458 92 H HN 0.743 nan 8.280 nan 0.000 0.572 93 H N 1.719 120.770 119.070 -0.032 0.000 2.655 93 H HA 0.172 4.734 4.556 0.010 0.000 0.309 93 H C -0.249 175.085 175.328 0.009 0.000 1.180 93 H CA -0.503 55.507 56.048 -0.063 0.000 1.087 93 H CB -0.491 29.274 29.762 0.005 0.000 1.494 93 H HN 0.691 nan 8.280 nan 0.000 0.515 94 N N 1.657 120.452 118.700 0.158 0.000 3.025 94 N HA 0.233 4.980 4.740 0.011 0.000 0.315 94 N C -1.049 174.546 175.510 0.141 0.000 1.511 94 N CA -0.239 52.912 53.050 0.168 0.000 1.097 94 N CB 0.232 38.930 38.487 0.352 0.000 1.395 94 N HN 0.587 nan 8.380 nan 0.000 0.511 95 C N -1.442 117.886 119.300 0.048 0.000 3.259 95 C HA 0.415 4.882 4.460 0.011 0.000 0.344 95 C C 0.371 175.409 174.990 0.080 0.000 1.401 95 C CA -1.051 58.006 59.018 0.065 0.000 1.219 95 C CB 0.580 28.425 27.740 0.174 0.000 1.521 95 C HN 0.397 nan 8.230 nan 0.000 0.455 96 T N -1.321 113.294 114.554 0.101 0.000 2.928 96 T HA 0.319 4.675 4.350 0.011 0.000 0.305 96 T C -1.581 173.201 174.700 0.137 0.000 1.035 96 T CA 0.072 62.243 62.100 0.117 0.000 1.145 96 T CB 0.322 69.264 68.868 0.124 0.000 0.963 96 T HN 0.642 nan 8.240 nan 0.000 0.545 97 P HA -0.121 nan 4.420 nan 0.000 0.217 97 P C 1.286 178.589 177.300 0.005 0.000 1.151 97 P CA 1.113 64.231 63.100 0.029 0.000 0.849 97 P CB 0.075 31.791 31.700 0.026 0.000 0.787 98 E N -1.892 118.354 120.200 0.078 0.000 2.153 98 E HA -0.157 4.199 4.350 0.011 0.000 0.194 98 E C 1.654 178.299 176.600 0.074 0.000 0.988 98 E CA 0.892 57.334 56.400 0.070 0.000 0.811 98 E CB -1.013 28.757 29.700 0.117 0.000 0.746 98 E HN 0.277 nan 8.360 nan 0.000 0.466 99 F N 1.047 120.990 119.950 -0.011 0.000 2.234 99 F HA -0.061 4.472 4.527 0.010 0.000 0.296 99 F C 2.271 178.047 175.800 -0.040 0.000 1.089 99 F CA 1.300 59.291 58.000 -0.015 0.000 1.343 99 F CB -0.038 38.958 39.000 -0.006 0.000 1.040 99 F HN -0.027 nan 8.300 nan 0.000 0.498 100 Q N 0.362 120.101 119.800 -0.101 0.000 1.990 100 Q HA -0.146 4.200 4.340 0.011 0.000 0.200 100 Q C 2.333 178.192 176.000 -0.235 0.000 0.980 100 Q CA 1.682 57.363 55.803 -0.204 0.000 0.832 100 Q CB -0.492 28.192 28.738 -0.090 0.000 0.897 100 Q HN 0.407 nan 8.270 nan 0.000 0.427 101 A N 0.672 123.392 122.820 -0.167 0.000 2.076 101 A HA -0.226 4.100 4.320 0.011 0.000 0.220 101 A C 1.683 179.167 177.584 -0.167 0.000 1.160 101 A CA 1.763 53.706 52.037 -0.157 0.000 0.653 101 A CB -0.810 18.109 19.000 -0.134 0.000 0.801 101 A HN 0.572 nan 8.150 nan 0.000 0.455 102 N N -0.567 118.006 118.700 -0.212 0.000 2.409 102 N HA -0.093 4.653 4.740 0.011 0.000 0.179 102 N C 1.581 176.941 175.510 -0.250 0.000 1.032 102 N CA 1.134 54.061 53.050 -0.205 0.000 0.898 102 N CB -0.028 38.339 38.487 -0.201 0.000 0.971 102 N HN 0.397 nan 8.380 nan 0.000 0.441 103 E N -0.166 119.829 120.200 -0.342 0.000 2.051 103 E HA -0.030 4.326 4.350 0.011 0.000 0.189 103 E C 2.037 178.531 176.600 -0.176 0.000 0.979 103 E CA 0.604 56.833 56.400 -0.286 0.000 0.803 103 E CB -0.417 29.085 29.700 -0.330 0.000 0.761 103 E HN 0.183 nan 8.360 nan 0.000 0.451 104 V N 1.471 121.283 119.914 -0.171 0.000 2.392 104 V HA -0.238 3.889 4.120 0.011 0.000 0.249 104 V C 2.484 178.510 176.094 -0.113 0.000 1.059 104 V CA 1.791 64.008 62.300 -0.138 0.000 1.051 104 V CB -0.469 31.268 31.823 -0.143 0.000 0.658 104 V HN 0.153 nan 8.190 nan 0.000 0.455 105 R N -0.327 120.108 120.500 -0.109 0.000 2.119 105 R HA -0.045 4.302 4.340 0.011 0.000 0.222 105 R C 2.445 178.703 176.300 -0.069 0.000 1.088 105 R CA 0.801 56.852 56.100 -0.081 0.000 0.984 105 R CB -0.086 30.171 30.300 -0.072 0.000 0.884 105 R HN 0.487 nan 8.270 nan 0.000 0.447 106 K N -0.069 120.284 120.400 -0.078 0.000 2.074 106 K HA -0.147 4.179 4.320 0.011 0.000 0.209 106 K C 1.952 178.524 176.600 -0.046 0.000 1.048 106 K CA 1.658 57.911 56.287 -0.057 0.000 0.926 106 K CB -0.071 32.392 32.500 -0.062 0.000 0.713 106 K HN 0.042 nan 8.250 nan 0.000 0.444 107 V N 1.804 121.684 119.914 -0.058 0.000 2.283 107 V HA -0.211 3.915 4.120 0.011 0.000 0.243 107 V C 2.125 178.192 176.094 -0.045 0.000 1.039 107 V CA 1.501 63.772 62.300 -0.049 0.000 1.016 107 V CB -0.379 31.407 31.823 -0.061 0.000 0.650 107 V HN 0.210 nan 8.190 nan 0.000 0.449 108 K N 1.073 121.440 120.400 -0.055 0.000 2.074 108 K HA -0.061 4.265 4.320 0.011 0.000 0.209 108 K C 0.839 177.420 176.600 -0.032 0.000 1.048 108 K CA 2.116 58.374 56.287 -0.048 0.000 0.926 108 K CB -0.531 31.936 32.500 -0.056 0.000 0.713 108 K HN 0.648 nan 8.250 nan 0.000 0.444 233 Y N 0.075 120.390 120.300 0.025 0.000 2.563 233 Y HA 0.295 4.852 4.550 0.011 0.000 0.351 233 Y C -1.677 174.238 175.900 0.026 0.000 1.087 233 Y CA -1.402 56.720 58.100 0.037 0.000 1.272 233 Y CB 1.687 40.181 38.460 0.056 0.000 1.095 233 Y HN 0.114 nan 8.280 nan 0.000 0.620 234 P HA -0.167 nan 4.420 nan 0.000 0.220 234 P C 1.041 178.390 177.300 0.082 0.000 1.144 234 P CA 1.409 64.552 63.100 0.072 0.000 0.800 234 P CB 0.695 32.419 31.700 0.040 0.000 0.772 235 L N -0.838 120.450 121.223 0.109 0.000 2.341 235 L HA 0.141 4.487 4.340 0.011 0.000 0.214 235 L C 1.346 178.258 176.870 0.070 0.000 1.115 235 L CA -0.108 54.779 54.840 0.079 0.000 0.820 235 L CB -0.952 41.151 42.059 0.073 0.000 0.944 235 L HN -0.148 nan 8.230 nan 0.000 0.452 236 A N 0.835 123.718 122.820 0.105 0.000 2.610 236 A HA -0.061 4.265 4.320 0.011 0.000 0.250 236 A C 0.546 178.152 177.584 0.036 0.000 0.978 236 A CA 0.455 52.533 52.037 0.068 0.000 0.827 236 A CB -0.225 18.846 19.000 0.118 0.000 0.867 236 A HN 0.320 nan 8.150 nan 0.000 0.495 237 S N 3.729 119.437 115.700 0.012 0.000 2.416 237 S HA 0.411 4.887 4.470 0.011 0.000 0.287 237 S C -0.004 174.596 174.600 -0.000 0.000 1.139 237 S CA -0.422 57.781 58.200 0.006 0.000 1.058 237 S CB 0.528 63.727 63.200 -0.001 0.000 0.967 237 S HN 0.655 nan 8.310 nan 0.000 0.495 238 K N 1.817 122.219 120.400 0.003 0.000 2.385 238 K HA 0.411 4.737 4.320 0.011 0.000 0.248 238 K C -0.841 175.754 176.600 -0.008 0.000 0.955 238 K CA -1.142 55.144 56.287 -0.002 0.000 0.816 238 K CB 1.206 33.711 32.500 0.009 0.000 1.250 238 K HN 0.528 nan 8.250 nan 0.000 0.434 239 D N 0.262 120.653 120.400 -0.015 0.000 2.380 239 D HA 0.079 4.726 4.640 0.011 0.000 0.254 239 D C 0.750 177.044 176.300 -0.010 0.000 1.288 239 D CA -0.522 53.468 54.000 -0.017 0.000 1.008 239 D CB 0.220 41.005 40.800 -0.025 0.000 1.099 239 D HN 0.485 nan 8.370 nan 0.000 0.537 240 A N -1.002 121.812 122.820 -0.010 0.000 2.248 240 A HA -0.090 4.236 4.320 0.011 0.000 0.210 240 A C 1.041 178.622 177.584 -0.004 0.000 1.174 240 A CA 0.719 52.753 52.037 -0.005 0.000 0.750 240 A CB -0.544 18.453 19.000 -0.005 0.000 0.780 240 A HN 0.422 nan 8.150 nan 0.000 0.478 241 K N -0.195 120.202 120.400 -0.006 0.000 2.934 241 K HA 0.135 4.461 4.320 0.011 0.000 0.210 241 K C -0.432 176.167 176.600 -0.002 0.000 1.122 241 K CA -0.412 55.872 56.287 -0.004 0.000 1.033 241 K CB 0.565 33.062 32.500 -0.006 0.000 0.779 241 K HN 0.219 nan 8.250 nan 0.000 0.459 242 K N -0.250 120.151 120.400 0.001 0.000 3.407 242 K HA -0.209 4.117 4.320 0.011 0.000 0.312 242 K C -0.344 176.259 176.600 0.006 0.000 1.302 242 K CA 1.122 57.413 56.287 0.007 0.000 0.931 242 K CB -1.710 30.795 32.500 0.009 0.000 1.257 242 K HN 0.492 nan 8.250 nan 0.000 0.454 243 Q N 0.436 120.234 119.800 -0.003 0.000 2.282 243 Q HA 0.492 4.839 4.340 0.011 0.000 0.260 243 Q C 0.276 176.267 176.000 -0.015 0.000 0.964 243 Q CA -0.799 54.998 55.803 -0.009 0.000 0.880 243 Q CB 1.333 30.061 28.738 -0.018 0.000 1.286 243 Q HN 0.127 nan 8.270 nan 0.000 0.445 244 L N 2.683 123.897 121.223 -0.015 0.000 2.559 244 L HA -0.090 4.256 4.340 0.011 0.000 0.282 244 L C -0.021 176.823 176.870 -0.043 0.000 1.232 244 L CA -0.122 54.703 54.840 -0.024 0.000 0.885 244 L CB -0.231 41.812 42.059 -0.027 0.000 1.131 244 L HN 0.389 nan 8.230 nan 0.000 0.498 245 L N 2.934 124.128 121.223 -0.049 0.000 2.464 245 L HA 0.222 4.568 4.340 0.011 0.000 0.264 245 L C 0.071 176.876 176.870 -0.108 0.000 1.199 245 L CA 0.662 55.456 54.840 -0.077 0.000 0.818 245 L CB 1.107 43.124 42.059 -0.070 0.000 1.102 245 L HN 0.671 nan 8.230 nan 0.000 0.473 246 C N 1.004 120.208 119.300 -0.161 0.000 2.985 246 C HA 0.857 5.324 4.460 0.011 0.000 0.332 246 C C 0.005 174.794 174.990 -0.335 0.000 1.164 246 C CA -0.146 58.746 59.018 -0.210 0.000 1.347 246 C CB 0.811 28.459 27.740 -0.154 0.000 1.764 246 C HN 0.933 nan 8.230 nan 0.000 0.489 247 G N 1.825 110.312 108.800 -0.523 0.000 2.730 247 G HA2 1.004 4.971 3.960 0.011 0.000 0.289 247 G HA3 1.004 4.971 3.960 0.011 0.000 0.289 247 G C -1.276 173.313 174.900 -0.518 0.000 1.341 247 G CA 0.044 44.674 45.100 -0.783 0.000 0.932 247 G HN 1.766 nan 8.290 nan 0.000 0.481 248 A N -1.257 121.369 122.820 -0.323 0.000 2.605 248 A HA 0.879 5.205 4.320 0.011 0.000 0.294 248 A C -0.292 177.297 177.584 0.007 0.000 1.062 248 A CA 0.097 52.084 52.037 -0.082 0.000 0.682 248 A CB 0.930 19.863 19.000 -0.112 0.000 1.278 248 A HN 2.243 nan 8.150 nan 0.000 0.410 249 A N 0.876 123.685 122.820 -0.017 0.000 2.302 249 A HA 0.843 5.169 4.320 0.011 0.000 0.285 249 A C 0.057 177.493 177.584 -0.246 0.000 1.105 249 A CA 0.183 52.115 52.037 -0.175 0.000 0.816 249 A CB -0.027 18.740 19.000 -0.387 0.000 1.067 249 A HN 2.095 nan 8.150 nan 0.000 0.489 250 I N -1.373 119.082 120.570 -0.192 0.000 2.775 250 I HA 0.713 4.889 4.170 0.011 0.000 0.295 250 I C 0.197 176.424 176.117 0.183 0.000 1.287 250 I CA -0.858 60.490 61.300 0.080 0.000 1.029 250 I CB 1.570 39.615 38.000 0.075 0.000 1.282 250 I HN 0.765 nan 8.210 nan 0.000 0.426 251 G N 2.301 111.317 108.800 0.361 0.000 2.570 251 G HA2 0.406 4.372 3.960 0.011 0.000 0.276 251 G HA3 0.406 4.372 3.960 0.011 0.000 0.276 251 G C 0.544 175.559 174.900 0.192 0.000 1.346 251 G CA 0.269 45.553 45.100 0.306 0.000 1.034 251 G HN 0.941 nan 8.290 nan 0.000 0.512 252 T N -3.302 111.342 114.554 0.150 0.000 3.182 252 T HA 0.313 4.669 4.350 0.011 0.000 0.277 252 T C 0.401 175.065 174.700 -0.060 0.000 1.013 252 T CA -0.266 61.860 62.100 0.044 0.000 0.900 252 T CB -0.339 68.545 68.868 0.026 0.000 1.098 252 T HN 0.483 nan 8.240 nan 0.000 0.543 253 H N 1.150 120.218 119.070 -0.004 0.000 2.517 253 H HA 0.368 4.930 4.556 0.010 0.000 0.346 253 H C 0.863 176.167 175.328 -0.040 0.000 1.222 253 H CA -0.838 55.178 56.048 -0.054 0.000 1.314 253 H CB 1.331 31.055 29.762 -0.062 0.000 1.609 253 H HN 0.028 nan 8.280 nan 0.000 0.571 254 E N 1.035 121.288 120.200 0.089 0.000 2.026 254 E HA -0.180 4.176 4.350 0.011 0.000 0.206 254 E C 1.355 177.987 176.600 0.053 0.000 1.028 254 E CA 1.308 57.722 56.400 0.023 0.000 0.845 254 E CB -0.396 29.309 29.700 0.010 0.000 0.772 254 E HN 0.592 nan 8.360 nan 0.000 0.462 255 D N 1.109 121.547 120.400 0.062 0.000 2.292 255 D HA -0.163 4.483 4.640 0.011 0.000 0.205 255 D C 1.333 177.715 176.300 0.137 0.000 0.994 255 D CA 0.961 55.009 54.000 0.081 0.000 0.897 255 D CB -0.315 40.506 40.800 0.035 0.000 0.907 255 D HN 0.276 nan 8.370 nan 0.000 0.467 256 D N 0.282 120.757 120.400 0.124 0.000 2.219 256 D HA -0.090 4.557 4.640 0.011 0.000 0.205 256 D C 1.841 178.220 176.300 0.133 0.000 0.970 256 D CA 0.506 54.586 54.000 0.133 0.000 0.851 256 D CB 0.059 40.946 40.800 0.146 0.000 0.943 256 D HN 0.332 nan 8.370 nan 0.000 0.488 257 K N 0.395 120.870 120.400 0.126 0.000 2.032 257 K HA -0.208 4.118 4.320 0.011 0.000 0.209 257 K C 2.211 178.940 176.600 0.215 0.000 1.048 257 K CA 1.025 57.413 56.287 0.169 0.000 0.927 257 K CB -0.396 32.155 32.500 0.085 0.000 0.712 257 K HN 0.183 nan 8.250 nan 0.000 0.441 258 Y N 2.217 122.571 120.300 0.091 0.000 2.070 258 Y HA -0.290 4.267 4.550 0.011 0.000 0.280 258 Y C 2.473 178.420 175.900 0.078 0.000 1.148 258 Y CA 1.738 59.889 58.100 0.084 0.000 1.125 258 Y CB -0.497 37.995 38.460 0.054 0.000 0.975 258 Y HN -0.055 nan 8.280 nan 0.000 0.492 259 R N 0.145 120.553 120.500 -0.153 0.000 2.134 259 R HA -0.269 4.077 4.340 0.011 0.000 0.248 259 R C 2.302 178.490 176.300 -0.188 0.000 1.143 259 R CA 2.180 58.132 56.100 -0.247 0.000 0.957 259 R CB -0.857 29.427 30.300 -0.026 0.000 0.867 259 R HN 0.537 nan 8.270 nan 0.000 0.441 260 L N 1.796 122.987 121.223 -0.054 0.000 1.963 260 L HA -0.261 4.086 4.340 0.011 0.000 0.220 260 L C 1.564 178.376 176.870 -0.097 0.000 1.076 260 L CA 2.346 57.160 54.840 -0.045 0.000 0.772 260 L CB -0.820 41.286 42.059 0.077 0.000 0.892 260 L HN 0.257 nan 8.230 nan 0.000 0.435 261 D N -0.464 119.935 120.400 -0.002 0.000 2.203 261 D HA -0.244 4.402 4.640 0.011 0.000 0.199 261 D C 2.281 178.544 176.300 -0.063 0.000 0.997 261 D CA 1.928 55.961 54.000 0.055 0.000 0.863 261 D CB -0.240 40.637 40.800 0.129 0.000 0.928 261 D HN 0.452 nan 8.370 nan 0.000 0.458 262 L N -0.023 121.077 121.223 -0.204 0.000 2.072 262 L HA -0.072 4.274 4.340 0.011 0.000 0.205 262 L C 2.647 179.426 176.870 -0.152 0.000 1.079 262 L CA 0.461 55.183 54.840 -0.197 0.000 0.752 262 L CB -0.373 41.504 42.059 -0.305 0.000 0.906 262 L HN 0.014 nan 8.230 nan 0.000 0.436 263 L N 0.021 121.141 121.223 -0.170 0.000 1.994 263 L HA -0.193 4.153 4.340 0.011 0.000 0.208 263 L C 2.958 179.721 176.870 -0.178 0.000 1.071 263 L CA 1.270 56.012 54.840 -0.164 0.000 0.745 263 L CB -0.775 41.188 42.059 -0.160 0.000 0.892 263 L HN 0.231 nan 8.230 nan 0.000 0.431 264 A N -0.533 122.146 122.820 -0.235 0.000 1.917 264 A HA -0.295 4.031 4.320 0.011 0.000 0.219 264 A C 2.224 179.729 177.584 -0.132 0.000 1.182 264 A CA 1.888 53.747 52.037 -0.296 0.000 0.633 264 A CB -0.568 18.072 19.000 -0.601 0.000 0.819 264 A HN 0.511 nan 8.150 nan 0.000 0.448 265 Q N -0.925 118.830 119.800 -0.074 0.000 2.030 265 Q HA -0.135 4.211 4.340 0.011 0.000 0.204 265 Q C 2.260 178.229 176.000 -0.051 0.000 0.986 265 Q CA 1.429 57.213 55.803 -0.033 0.000 0.843 265 Q CB -0.419 28.307 28.738 -0.021 0.000 0.904 265 Q HN 0.675 nan 8.270 nan 0.000 0.420 266 A N 0.251 123.026 122.820 -0.076 0.000 2.272 266 A HA 0.083 4.410 4.320 0.011 0.000 0.213 266 A C 1.337 178.874 177.584 -0.080 0.000 1.183 266 A CA 1.010 53.000 52.037 -0.077 0.000 0.719 266 A CB -0.864 18.078 19.000 -0.097 0.000 0.771 266 A HN 0.572 nan 8.150 nan 0.000 0.484 267 G N -1.599 107.152 108.800 -0.081 0.000 2.149 267 G HA2 -0.137 3.829 3.960 0.011 0.000 0.235 267 G HA3 -0.137 3.829 3.960 0.011 0.000 0.235 267 G C 0.273 175.111 174.900 -0.104 0.000 1.018 267 G CA 0.186 45.239 45.100 -0.079 0.000 0.728 267 G HN 1.200 nan 8.290 nan 0.000 0.508 268 V N 0.236 120.069 119.914 -0.135 0.000 2.763 268 V HA 0.204 4.330 4.120 0.011 0.000 0.306 268 V C 1.360 177.362 176.094 -0.154 0.000 1.059 268 V CA 1.081 63.285 62.300 -0.160 0.000 1.138 268 V CB 0.764 32.476 31.823 -0.185 0.000 0.940 268 V HN 0.404 nan 8.190 nan 0.000 0.489 269 D N 3.618 123.921 120.400 -0.162 0.000 2.216 269 D HA 0.084 4.730 4.640 0.011 0.000 0.208 269 D C 0.180 176.397 176.300 -0.140 0.000 0.960 269 D CA 1.348 55.267 54.000 -0.135 0.000 0.861 269 D CB 0.595 41.318 40.800 -0.128 0.000 0.985 269 D HN 0.531 nan 8.370 nan 0.000 0.493 270 V N -1.346 118.449 119.914 -0.198 0.000 3.012 270 V HA 0.596 4.722 4.120 0.011 0.000 0.307 270 V C -0.546 175.444 176.094 -0.173 0.000 1.166 270 V CA -1.066 61.140 62.300 -0.157 0.000 0.974 270 V CB 2.492 34.250 31.823 -0.109 0.000 1.040 270 V HN -0.248 nan 8.190 nan 0.000 0.428 271 V N 2.606 122.486 119.914 -0.056 0.000 2.628 271 V HA 0.693 4.819 4.120 0.011 0.000 0.306 271 V C -0.473 175.684 176.094 0.104 0.000 1.045 271 V CA -0.602 61.695 62.300 -0.006 0.000 0.905 271 V CB 2.022 33.826 31.823 -0.033 0.000 0.997 271 V HN 0.963 nan 8.190 nan 0.000 0.436 272 V N 6.710 126.711 119.914 0.145 0.000 2.340 272 V HA 0.436 4.563 4.120 0.011 0.000 0.277 272 V C -0.092 176.030 176.094 0.047 0.000 1.017 272 V CA -0.486 61.893 62.300 0.132 0.000 0.820 272 V CB 1.151 33.079 31.823 0.175 0.000 1.028 272 V HN 0.751 nan 8.190 nan 0.000 0.436 273 L N 5.271 126.522 121.223 0.046 0.000 2.827 273 L HA 0.077 4.424 4.340 0.011 0.000 0.280 273 L C 0.510 177.397 176.870 0.029 0.000 1.122 273 L CA 0.351 55.217 54.840 0.044 0.000 1.044 273 L CB -0.423 41.671 42.059 0.058 0.000 1.402 273 L HN 0.693 nan 8.230 nan 0.000 0.467 274 D N 3.012 123.415 120.400 0.004 0.000 2.416 274 D HA 0.159 4.806 4.640 0.011 0.000 0.240 274 D C -0.099 176.250 176.300 0.082 0.000 1.250 274 D CA 0.162 54.164 54.000 0.003 0.000 0.967 274 D CB 0.592 41.312 40.800 -0.133 0.000 1.059 274 D HN 0.419 nan 8.370 nan 0.000 0.512 275 S N 1.567 117.305 115.700 0.063 0.000 2.549 275 S HA 0.362 4.838 4.470 0.011 0.000 0.280 275 S C 1.153 175.784 174.600 0.050 0.000 1.109 275 S CA -0.164 58.081 58.200 0.074 0.000 0.905 275 S CB 1.329 64.573 63.200 0.074 0.000 1.081 275 S HN 0.342 nan 8.310 nan 0.000 0.477 276 S N 2.329 118.061 115.700 0.053 0.000 2.402 276 S HA 0.052 4.529 4.470 0.011 0.000 0.229 276 S C 0.587 175.203 174.600 0.026 0.000 1.021 276 S CA 0.652 58.874 58.200 0.036 0.000 0.974 276 S CB -0.205 63.018 63.200 0.038 0.000 0.800 276 S HN 0.676 nan 8.310 nan 0.000 0.484 277 Q N -0.009 119.810 119.800 0.032 0.000 2.274 277 Q HA 0.534 4.880 4.340 0.011 0.000 0.268 277 Q C 0.059 176.074 176.000 0.025 0.000 1.015 277 Q CA 0.019 55.835 55.803 0.021 0.000 0.775 277 Q CB 1.800 30.551 28.738 0.022 0.000 1.256 277 Q HN 0.310 nan 8.270 nan 0.000 0.442 278 G N 2.941 111.748 108.800 0.012 0.000 2.921 278 G HA2 -0.092 3.874 3.960 0.011 0.000 0.213 278 G HA3 -0.092 3.874 3.960 0.011 0.000 0.213 278 G C 0.590 175.487 174.900 -0.006 0.000 1.143 278 G CA -0.134 44.973 45.100 0.012 0.000 0.764 278 G HN 0.504 nan 8.290 nan 0.000 0.542 279 N N 1.762 120.450 118.700 -0.020 0.000 3.103 279 N HA 0.157 4.903 4.740 0.011 0.000 0.305 279 N C 0.028 175.500 175.510 -0.064 0.000 1.232 279 N CA -0.034 52.990 53.050 -0.042 0.000 1.190 279 N CB -0.185 38.274 38.487 -0.048 0.000 1.461 279 N HN 0.231 nan 8.380 nan 0.000 0.538 280 S N 0.131 115.786 115.700 -0.074 0.000 2.599 280 S HA 0.386 4.862 4.470 0.011 0.000 0.294 280 S C 0.926 175.391 174.600 -0.224 0.000 1.094 280 S CA -0.875 57.229 58.200 -0.161 0.000 0.931 280 S CB 1.198 64.342 63.200 -0.093 0.000 1.093 280 S HN 0.098 nan 8.310 nan 0.000 0.488 281 I N 0.517 120.828 120.570 -0.432 0.000 2.493 281 I HA 0.062 4.238 4.170 0.011 0.000 0.254 281 I C 1.022 176.966 176.117 -0.289 0.000 1.160 281 I CA 0.945 62.017 61.300 -0.381 0.000 1.445 281 I CB -0.627 37.087 38.000 -0.476 0.000 1.086 281 I HN 0.725 nan 8.210 nan 0.000 0.433 282 F N -0.374 119.548 119.950 -0.047 0.000 2.502 282 F HA -0.013 4.520 4.527 0.010 0.000 0.298 282 F C 2.442 178.210 175.800 -0.053 0.000 1.111 282 F CA 0.797 58.755 58.000 -0.071 0.000 1.445 282 F CB -0.932 37.993 39.000 -0.124 0.000 1.081 282 F HN 0.213 nan 8.300 nan 0.000 0.558 283 Q N 0.007 119.855 119.800 0.080 0.000 2.390 283 Q HA 0.078 4.424 4.340 0.011 0.000 0.216 283 Q C 2.273 178.299 176.000 0.043 0.000 0.916 283 Q CA 0.311 56.153 55.803 0.064 0.000 0.911 283 Q CB 0.206 28.971 28.738 0.046 0.000 1.035 283 Q HN 0.364 nan 8.270 nan 0.000 0.541 284 I N 1.688 122.262 120.570 0.007 0.000 2.264 284 I HA -0.308 3.868 4.170 0.011 0.000 0.248 284 I C 1.660 177.797 176.117 0.034 0.000 1.111 284 I CA 0.949 62.252 61.300 0.005 0.000 1.382 284 I CB -0.259 37.724 38.000 -0.029 0.000 1.060 284 I HN 0.271 nan 8.210 nan 0.000 0.418 285 N N 0.477 119.201 118.700 0.041 0.000 2.207 285 N HA -0.154 4.593 4.740 0.011 0.000 0.182 285 N C 1.799 177.374 175.510 0.109 0.000 1.020 285 N CA 1.100 54.191 53.050 0.068 0.000 0.858 285 N CB -0.278 38.245 38.487 0.060 0.000 0.991 285 N HN 0.231 nan 8.380 nan 0.000 0.427 286 M N 0.860 120.521 119.600 0.101 0.000 2.358 286 M HA 0.001 4.487 4.480 0.011 0.000 0.264 286 M C 1.405 177.822 176.300 0.195 0.000 1.064 286 M CA 0.942 56.323 55.300 0.135 0.000 1.093 286 M CB -0.055 32.606 32.600 0.101 0.000 1.401 286 M HN -0.020 nan 8.290 nan 0.000 0.440 287 I N -0.125 120.525 120.570 0.133 0.000 2.188 287 I HA -0.226 3.951 4.170 0.011 0.000 0.237 287 I C 2.018 178.207 176.117 0.119 0.000 1.073 287 I CA 1.352 62.718 61.300 0.110 0.000 1.359 287 I CB -1.364 36.676 38.000 0.066 0.000 1.083 287 I HN 0.298 nan 8.210 nan 0.000 0.412 288 K N -0.108 120.357 120.400 0.107 0.000 2.173 288 K HA -0.263 4.064 4.320 0.011 0.000 0.207 288 K C 2.107 178.786 176.600 0.132 0.000 1.046 288 K CA 1.688 58.032 56.287 0.096 0.000 0.929 288 K CB -0.472 32.077 32.500 0.081 0.000 0.720 288 K HN 0.251 nan 8.250 nan 0.000 0.453 289 Y N 1.797 122.126 120.300 0.048 0.000 2.079 289 Y HA -0.218 4.338 4.550 0.010 0.000 0.267 289 Y C 2.012 177.960 175.900 0.079 0.000 1.104 289 Y CA 1.422 59.558 58.100 0.059 0.000 1.086 289 Y CB -0.591 37.910 38.460 0.069 0.000 0.989 289 Y HN -0.134 nan 8.280 nan 0.000 0.477 290 I N 0.389 121.007 120.570 0.079 0.000 2.229 290 I HA -0.383 3.793 4.170 0.011 0.000 0.250 290 I C 2.300 178.426 176.117 0.016 0.000 1.096 290 I CA 1.911 63.226 61.300 0.025 0.000 1.358 290 I CB -0.538 37.545 38.000 0.139 0.000 1.047 290 I HN 0.221 nan 8.210 nan 0.000 0.422 291 K N 0.674 121.091 120.400 0.028 0.000 2.209 291 K HA -0.214 4.113 4.320 0.011 0.000 0.204 291 K C 1.640 178.235 176.600 -0.009 0.000 1.048 291 K CA 1.460 57.760 56.287 0.022 0.000 0.940 291 K CB -0.153 32.365 32.500 0.031 0.000 0.729 291 K HN 0.337 nan 8.250 nan 0.000 0.451 292 D N -0.280 120.085 120.400 -0.058 0.000 2.355 292 D HA -0.073 4.574 4.640 0.011 0.000 0.233 292 D C 1.329 177.529 176.300 -0.167 0.000 0.997 292 D CA 0.928 54.873 54.000 -0.092 0.000 0.920 292 D CB -0.087 40.662 40.800 -0.085 0.000 1.063 292 D HN 0.053 nan 8.370 nan 0.000 0.465 293 K N -1.256 118.955 120.400 -0.314 0.000 2.589 293 K HA -0.143 4.184 4.320 0.011 0.000 0.195 293 K C -0.557 175.713 176.600 -0.550 0.000 1.040 293 K CA 0.673 56.678 56.287 -0.471 0.000 0.950 293 K CB -0.129 31.951 32.500 -0.701 0.000 0.781 293 K HN 0.222 nan 8.250 nan 0.000 0.486 294 Y N -1.673 118.538 120.300 -0.148 0.000 2.462 294 Y HA 0.189 4.746 4.550 0.011 0.000 0.316 294 Y C -2.362 173.499 175.900 -0.066 0.000 1.163 294 Y CA -1.620 56.424 58.100 -0.092 0.000 1.421 294 Y CB 1.474 39.882 38.460 -0.086 0.000 1.149 294 Y HN 0.013 nan 8.280 nan 0.000 0.513 295 P HA -0.075 nan 4.420 nan 0.000 0.220 295 P C 0.653 177.976 177.300 0.038 0.000 1.148 295 P CA 1.443 64.563 63.100 0.034 0.000 0.803 295 P CB 0.392 32.096 31.700 0.007 0.000 0.782 296 N N -1.429 117.301 118.700 0.051 0.000 2.270 296 N HA 0.104 4.851 4.740 0.011 0.000 0.198 296 N C -0.167 175.352 175.510 0.015 0.000 1.117 296 N CA 0.011 53.079 53.050 0.030 0.000 0.845 296 N CB -0.163 38.340 38.487 0.028 0.000 0.980 296 N HN 0.096 nan 8.380 nan 0.000 0.486 297 L N 1.105 122.339 121.223 0.019 0.000 2.282 297 L HA 0.341 4.688 4.340 0.011 0.000 0.288 297 L C -0.571 176.293 176.870 -0.010 0.000 1.033 297 L CA -0.494 54.331 54.840 -0.025 0.000 0.807 297 L CB 1.055 43.068 42.059 -0.077 0.000 1.209 297 L HN -0.008 nan 8.230 nan 0.000 0.423 298 Q N 4.146 123.935 119.800 -0.017 0.000 2.279 298 Q HA 0.363 4.709 4.340 0.011 0.000 0.256 298 Q C -1.011 174.998 176.000 0.014 0.000 0.937 298 Q CA -0.319 55.486 55.803 0.004 0.000 0.933 298 Q CB 1.802 30.545 28.738 0.008 0.000 1.189 298 Q HN 0.486 nan 8.270 nan 0.000 0.417 299 V N 4.932 124.864 119.914 0.030 0.000 2.398 299 V HA 0.451 4.577 4.120 0.011 0.000 0.286 299 V C 0.265 176.393 176.094 0.055 0.000 1.026 299 V CA -0.587 61.739 62.300 0.043 0.000 0.868 299 V CB 1.314 33.164 31.823 0.045 0.000 0.982 299 V HN 0.583 nan 8.190 nan 0.000 0.443 300 I N 3.861 124.475 120.570 0.073 0.000 2.339 300 I HA 0.481 4.657 4.170 0.011 0.000 0.290 300 I C 1.062 177.205 176.117 0.044 0.000 0.994 300 I CA -0.312 61.027 61.300 0.066 0.000 1.191 300 I CB 1.535 39.593 38.000 0.097 0.000 1.343 300 I HN 0.736 nan 8.210 nan 0.000 0.458 301 G N 4.197 113.014 108.800 0.028 0.000 2.441 301 G HA2 0.370 4.336 3.960 0.011 0.000 0.243 301 G HA3 0.370 4.336 3.960 0.011 0.000 0.243 301 G C 0.504 175.411 174.900 0.011 0.000 1.281 301 G CA -0.312 44.800 45.100 0.020 0.000 0.854 301 G HN 0.796 nan 8.290 nan 0.000 0.560 302 G N 0.979 109.789 108.800 0.016 0.000 2.630 302 G HA2 0.137 4.103 3.960 0.011 0.000 0.236 302 G HA3 0.137 4.103 3.960 0.011 0.000 0.236 302 G C 0.296 175.198 174.900 0.004 0.000 1.248 302 G CA -0.493 44.615 45.100 0.014 0.000 0.844 302 G HN 0.700 nan 8.290 nan 0.000 0.588 303 N N -0.479 118.222 118.700 0.001 0.000 2.315 303 N HA 0.206 4.952 4.740 0.011 0.000 0.270 303 N C 0.359 175.865 175.510 -0.006 0.000 1.329 303 N CA 0.550 53.597 53.050 -0.005 0.000 0.860 303 N CB 0.762 39.246 38.487 -0.004 0.000 1.095 303 N HN 0.581 nan 8.380 nan 0.000 0.487 304 V N -0.157 119.750 119.914 -0.011 0.000 3.001 304 V HA 0.723 4.849 4.120 0.011 0.000 0.314 304 V C 0.475 176.559 176.094 -0.018 0.000 1.099 304 V CA -0.831 61.459 62.300 -0.016 0.000 0.989 304 V CB 2.020 33.830 31.823 -0.020 0.000 1.040 304 V HN 0.338 nan 8.190 nan 0.000 0.434 305 V N -1.345 118.555 119.914 -0.023 0.000 3.382 305 V HA 0.485 4.611 4.120 0.011 0.000 0.296 305 V C 0.445 176.523 176.094 -0.026 0.000 1.529 305 V CA 0.764 63.051 62.300 -0.022 0.000 1.048 305 V CB -0.468 31.342 31.823 -0.021 0.000 0.878 305 V HN 1.351 nan 8.190 nan 0.000 0.442 306 T N -3.354 111.175 114.554 -0.042 0.000 2.901 306 T HA 0.815 5.172 4.350 0.011 0.000 0.293 306 T C 0.798 175.434 174.700 -0.107 0.000 1.084 306 T CA 0.138 62.200 62.100 -0.063 0.000 1.008 306 T CB 2.020 70.847 68.868 -0.068 0.000 1.170 306 T HN 0.520 nan 8.240 nan 0.000 0.509 307 A N 0.158 122.875 122.820 -0.172 0.000 2.169 307 A HA 0.532 4.858 4.320 0.011 0.000 0.212 307 A C 2.308 179.615 177.584 -0.462 0.000 1.153 307 A CA 1.006 52.822 52.037 -0.368 0.000 0.756 307 A CB -1.121 17.575 19.000 -0.507 0.000 0.813 307 A HN 1.212 nan 8.150 nan 0.000 0.471 308 A N -0.258 122.399 122.820 -0.272 0.000 1.929 308 A HA -0.125 4.202 4.320 0.011 0.000 0.216 308 A C 2.085 179.571 177.584 -0.164 0.000 1.176 308 A CA 1.444 53.352 52.037 -0.216 0.000 0.628 308 A CB -0.343 18.575 19.000 -0.136 0.000 0.816 308 A HN 0.619 nan 8.150 nan 0.000 0.444 309 Q N -0.555 119.168 119.800 -0.129 0.000 2.062 309 Q HA 0.039 4.385 4.340 0.011 0.000 0.196 309 Q C 2.448 178.398 176.000 -0.083 0.000 0.967 309 Q CA 1.081 56.831 55.803 -0.088 0.000 0.832 309 Q CB -0.395 28.305 28.738 -0.062 0.000 0.899 309 Q HN 0.612 nan 8.270 nan 0.000 0.442 310 A N 2.063 124.832 122.820 -0.085 0.000 1.948 310 A HA -0.312 4.014 4.320 0.011 0.000 0.220 310 A C 2.041 179.608 177.584 -0.028 0.000 1.177 310 A CA 1.975 53.992 52.037 -0.034 0.000 0.636 310 A CB -0.610 18.410 19.000 0.033 0.000 0.815 310 A HN 0.311 nan 8.150 nan 0.000 0.449 311 K N 0.066 120.427 120.400 -0.064 0.000 2.000 311 K HA -0.271 4.056 4.320 0.011 0.000 0.218 311 K C 1.820 178.378 176.600 -0.069 0.000 1.053 311 K CA 2.172 58.441 56.287 -0.029 0.000 0.946 311 K CB -0.501 31.956 32.500 -0.070 0.000 0.723 311 K HN 0.700 nan 8.250 nan 0.000 0.446 312 N N 0.476 119.138 118.700 -0.064 0.000 2.036 312 N HA -0.197 4.549 4.740 0.011 0.000 0.195 312 N C 1.940 177.422 175.510 -0.046 0.000 1.037 312 N CA 1.645 54.663 53.050 -0.053 0.000 0.855 312 N CB -0.243 38.211 38.487 -0.054 0.000 1.033 312 N HN 0.176 nan 8.380 nan 0.000 0.423 313 L N 0.919 122.116 121.223 -0.043 0.000 2.127 313 L HA -0.133 4.213 4.340 0.011 0.000 0.211 313 L C 2.136 178.984 176.870 -0.035 0.000 1.089 313 L CA 0.971 55.794 54.840 -0.029 0.000 0.757 313 L CB -0.423 41.624 42.059 -0.020 0.000 0.899 313 L HN 0.263 nan 8.230 nan 0.000 0.434 314 I N -0.373 120.155 120.570 -0.070 0.000 2.617 314 I HA -0.210 3.966 4.170 0.011 0.000 0.256 314 I C 1.874 177.941 176.117 -0.082 0.000 1.167 314 I CA 0.828 62.066 61.300 -0.103 0.000 1.469 314 I CB -0.182 37.667 38.000 -0.251 0.000 1.098 314 I HN 0.277 nan 8.210 nan 0.000 0.436 315 D N 1.186 121.544 120.400 -0.069 0.000 2.183 315 D HA -0.029 4.618 4.640 0.011 0.000 0.205 315 D C 2.244 178.538 176.300 -0.010 0.000 0.962 315 D CA 1.110 55.090 54.000 -0.033 0.000 0.849 315 D CB 0.002 40.785 40.800 -0.028 0.000 0.978 315 D HN 0.271 nan 8.370 nan 0.000 0.488 316 A N 0.566 123.380 122.820 -0.010 0.000 2.125 316 A HA 0.188 4.515 4.320 0.011 0.000 0.219 316 A C 1.731 179.324 177.584 0.015 0.000 1.156 316 A CA 1.633 53.674 52.037 0.007 0.000 0.671 316 A CB -0.412 18.593 19.000 0.009 0.000 0.794 316 A HN 0.336 nan 8.150 nan 0.000 0.459 317 G N -1.066 107.738 108.800 0.007 0.000 2.226 317 G HA2 0.014 3.980 3.960 0.011 0.000 0.176 317 G HA3 0.014 3.980 3.960 0.011 0.000 0.176 317 G C 0.200 175.111 174.900 0.019 0.000 1.042 317 G CA 0.234 45.343 45.100 0.014 0.000 0.732 317 G HN 1.662 nan 8.290 nan 0.000 0.494 318 V N -2.620 117.301 119.914 0.013 0.000 3.185 318 V HA 0.591 4.717 4.120 0.011 0.000 0.305 318 V C 0.896 177.004 176.094 0.023 0.000 1.090 318 V CA 0.548 62.860 62.300 0.021 0.000 1.107 318 V CB 1.288 33.121 31.823 0.017 0.000 1.061 318 V HN 0.098 nan 8.190 nan 0.000 0.480 319 D N 1.505 121.923 120.400 0.030 0.000 2.369 319 D HA 0.536 5.182 4.640 0.011 0.000 0.211 319 D C 0.488 176.810 176.300 0.036 0.000 1.077 319 D CA 1.223 55.243 54.000 0.033 0.000 0.842 319 D CB 1.222 42.041 40.800 0.033 0.000 0.947 319 D HN 1.000 nan 8.370 nan 0.000 0.509 320 A N -0.036 122.805 122.820 0.035 0.000 2.511 320 A HA 0.680 5.006 4.320 0.011 0.000 0.293 320 A C -1.978 175.621 177.584 0.025 0.000 1.098 320 A CA -0.613 51.445 52.037 0.035 0.000 0.643 320 A CB 0.827 19.855 19.000 0.046 0.000 1.302 320 A HN 0.035 nan 8.150 nan 0.000 0.446 321 L N 0.086 121.320 121.223 0.019 0.000 2.445 321 L HA 0.616 4.962 4.340 0.011 0.000 0.262 321 L C -0.188 176.680 176.870 -0.004 0.000 0.974 321 L CA -0.506 54.339 54.840 0.009 0.000 0.822 321 L CB 2.357 44.424 42.059 0.014 0.000 1.339 321 L HN 0.796 nan 8.230 nan 0.000 0.409 322 R N 2.123 122.614 120.500 -0.015 0.000 2.239 322 R HA 0.569 4.915 4.340 0.011 0.000 0.332 322 R C -1.382 174.906 176.300 -0.020 0.000 0.988 322 R CA -0.462 55.619 56.100 -0.033 0.000 0.859 322 R CB 1.360 31.628 30.300 -0.054 0.000 1.148 322 R HN 0.380 nan 8.270 nan 0.000 0.482 323 V N 3.527 123.433 119.914 -0.013 0.000 2.407 323 V HA 0.737 4.863 4.120 0.011 0.000 0.278 323 V C 0.353 176.441 176.094 -0.010 0.000 1.037 323 V CA -0.058 62.237 62.300 -0.008 0.000 0.900 323 V CB 1.504 33.328 31.823 0.001 0.000 0.983 323 V HN 0.992 nan 8.190 nan 0.000 0.459 324 G N 4.989 113.780 108.800 -0.015 0.000 2.158 324 G HA2 0.367 4.333 3.960 0.011 0.000 0.238 324 G HA3 0.367 4.333 3.960 0.011 0.000 0.238 324 G C -1.270 173.620 174.900 -0.017 0.000 1.723 324 G CA -0.582 44.507 45.100 -0.019 0.000 0.911 324 G HN 0.756 nan 8.290 nan 0.000 0.741 325 M N 2.917 122.504 119.600 -0.021 0.000 2.412 325 M HA 0.521 5.007 4.480 0.011 0.000 0.185 325 M C 0.449 176.738 176.300 -0.018 0.000 0.985 325 M CA 0.753 56.044 55.300 -0.014 0.000 0.950 325 M CB 0.485 33.078 32.600 -0.011 0.000 2.903 325 M HN 2.205 nan 8.290 nan 0.000 0.392 326 G N 0.807 109.597 108.800 -0.016 0.000 2.507 326 G HA2 -0.053 3.913 3.960 0.011 0.000 0.205 326 G HA3 -0.053 3.913 3.960 0.011 0.000 0.205 326 G C -0.494 174.392 174.900 -0.023 0.000 0.996 326 G CA 0.219 45.308 45.100 -0.018 0.000 0.776 326 G HN 0.743 nan 8.290 nan 0.000 0.532 342 P HA 0.062 nan 4.420 nan 0.000 0.268 342 P C -0.252 176.988 177.300 -0.101 0.000 1.204 342 P CA -0.271 62.792 63.100 -0.061 0.000 0.768 342 P CB 1.180 32.862 31.700 -0.029 0.000 0.842 343 Q N 3.988 123.675 119.800 -0.188 0.000 2.045 343 Q HA -0.237 4.110 4.340 0.011 0.000 0.206 343 Q C 2.003 177.831 176.000 -0.285 0.000 0.991 343 Q CA 2.586 58.228 55.803 -0.269 0.000 0.851 343 Q CB -1.137 27.338 28.738 -0.438 0.000 0.911 343 Q HN 0.553 nan 8.270 nan 0.000 0.418 344 A N -0.884 121.707 122.820 -0.382 0.000 1.892 344 A HA -0.237 4.089 4.320 0.011 0.000 0.218 344 A C 2.359 179.849 177.584 -0.156 0.000 1.188 344 A CA 2.279 54.203 52.037 -0.188 0.000 0.631 344 A CB -1.257 17.797 19.000 0.089 0.000 0.822 344 A HN 0.518 nan 8.150 nan 0.000 0.447 345 T N -0.032 114.504 114.554 -0.030 0.000 2.833 345 T HA 0.036 4.392 4.350 0.011 0.000 0.269 345 T C 2.127 176.852 174.700 0.043 0.000 1.054 345 T CA 1.413 63.550 62.100 0.062 0.000 1.135 345 T CB -0.353 68.586 68.868 0.119 0.000 0.869 345 T HN 0.610 nan 8.240 nan 0.000 0.466 346 A N 0.822 123.636 122.820 -0.009 0.000 1.897 346 A HA 0.006 4.333 4.320 0.011 0.000 0.215 346 A C 2.544 180.125 177.584 -0.006 0.000 1.181 346 A CA 1.109 53.141 52.037 -0.007 0.000 0.620 346 A CB -0.856 18.126 19.000 -0.030 0.000 0.821 346 A HN 0.347 nan 8.150 nan 0.000 0.443 347 V N -1.228 118.675 119.914 -0.018 0.000 2.237 347 V HA -0.289 3.837 4.120 0.011 0.000 0.245 347 V C 2.301 178.380 176.094 -0.026 0.000 1.046 347 V CA 2.160 64.458 62.300 -0.003 0.000 1.007 347 V CB -1.176 30.669 31.823 0.037 0.000 0.638 347 V HN 0.675 nan 8.190 nan 0.000 0.445 348 Y N 1.442 121.632 120.300 -0.182 0.000 2.002 348 Y HA -0.331 4.227 4.550 0.012 0.000 0.268 348 Y C 2.637 178.516 175.900 -0.036 0.000 1.177 348 Y CA 2.185 60.162 58.100 -0.204 0.000 1.111 348 Y CB -0.355 37.856 38.460 -0.415 0.000 0.952 348 Y HN 0.057 nan 8.280 nan 0.000 0.491 349 K N -0.261 120.134 120.400 -0.008 0.000 2.020 349 K HA -0.155 4.171 4.320 0.011 0.000 0.212 349 K C 2.185 178.760 176.600 -0.041 0.000 1.050 349 K CA 1.811 58.085 56.287 -0.023 0.000 0.929 349 K CB -1.141 31.402 32.500 0.072 0.000 0.714 349 K HN 0.361 nan 8.250 nan 0.000 0.443 350 V N 1.371 121.277 119.914 -0.013 0.000 2.515 350 V HA -0.175 3.951 4.120 0.011 0.000 0.250 350 V C 2.329 178.454 176.094 0.051 0.000 1.058 350 V CA 1.680 63.996 62.300 0.026 0.000 1.064 350 V CB -0.405 31.427 31.823 0.016 0.000 0.675 350 V HN 0.234 nan 8.190 nan 0.000 0.461 351 S N -0.646 115.056 115.700 0.003 0.000 2.368 351 S HA -0.176 4.301 4.470 0.011 0.000 0.224 351 S C 2.076 176.706 174.600 0.050 0.000 1.029 351 S CA 1.096 59.317 58.200 0.034 0.000 0.988 351 S CB -0.311 62.906 63.200 0.029 0.000 0.838 351 S HN 0.586 nan 8.310 nan 0.000 0.462 352 E N 0.433 120.619 120.200 -0.024 0.000 2.160 352 E HA -0.184 4.172 4.350 0.011 0.000 0.195 352 E C 1.658 178.283 176.600 0.042 0.000 0.991 352 E CA 1.220 57.602 56.400 -0.030 0.000 0.810 352 E CB -0.206 29.383 29.700 -0.185 0.000 0.742 352 E HN 0.674 nan 8.360 nan 0.000 0.466 353 Y N 0.131 120.420 120.300 -0.017 0.000 2.262 353 Y HA 0.122 4.678 4.550 0.011 0.000 0.295 353 Y C 2.197 178.189 175.900 0.154 0.000 1.121 353 Y CA 1.469 59.606 58.100 0.063 0.000 1.144 353 Y CB -0.601 37.881 38.460 0.037 0.000 1.043 353 Y HN 0.030 nan 8.280 nan 0.000 0.528 354 A N 1.629 124.539 122.820 0.151 0.000 1.940 354 A HA -0.253 4.073 4.320 0.011 0.000 0.219 354 A C 2.232 179.862 177.584 0.076 0.000 1.176 354 A CA 2.121 54.210 52.037 0.086 0.000 0.631 354 A CB -0.814 18.238 19.000 0.088 0.000 0.814 354 A HN 0.673 nan 8.150 nan 0.000 0.446 355 R N -0.553 119.960 120.500 0.022 0.000 2.120 355 R HA -0.059 4.288 4.340 0.011 0.000 0.234 355 R C 1.914 178.159 176.300 -0.091 0.000 1.123 355 R CA 1.438 57.520 56.100 -0.029 0.000 0.975 355 R CB -0.452 29.799 30.300 -0.083 0.000 0.866 355 R HN 0.409 nan 8.270 nan 0.000 0.446 356 R N -0.339 120.078 120.500 -0.138 0.000 2.293 356 R HA -0.031 4.316 4.340 0.011 0.000 0.219 356 R C 0.500 176.459 176.300 -0.568 0.000 1.091 356 R CA 1.067 56.959 56.100 -0.347 0.000 1.004 356 R CB -0.031 30.011 30.300 -0.430 0.000 0.865 356 R HN 0.297 nan 8.270 nan 0.000 0.469 357 F N -1.711 118.115 119.950 -0.208 0.000 2.706 357 F HA 0.328 4.862 4.527 0.010 0.000 0.313 357 F C 1.287 177.029 175.800 -0.096 0.000 1.096 357 F CA 0.120 58.026 58.000 -0.156 0.000 1.219 357 F CB 1.144 40.038 39.000 -0.178 0.000 1.051 357 F HN 0.040 nan 8.300 nan 0.000 0.568 358 G N 1.332 110.159 108.800 0.046 0.000 2.160 358 G HA2 -0.208 3.758 3.960 0.011 0.000 0.244 358 G HA3 -0.208 3.758 3.960 0.011 0.000 0.244 358 G C -0.408 174.521 174.900 0.049 0.000 1.022 358 G CA 0.084 45.200 45.100 0.027 0.000 0.741 358 G HN 0.147 nan 8.290 nan 0.000 0.508 359 V N 1.021 120.974 119.914 0.064 0.000 2.328 359 V HA 0.435 4.561 4.120 0.011 0.000 0.278 359 V C -1.459 174.662 176.094 0.044 0.000 1.021 359 V CA -1.696 60.634 62.300 0.051 0.000 0.838 359 V CB 1.721 33.571 31.823 0.044 0.000 0.999 359 V HN 0.140 nan 8.190 nan 0.000 0.447 360 P HA 0.244 nan 4.420 nan 0.000 0.270 360 P C -0.822 176.500 177.300 0.036 0.000 1.223 360 P CA -0.079 63.044 63.100 0.040 0.000 0.785 360 P CB 0.735 32.459 31.700 0.039 0.000 0.923 361 V N 2.951 122.887 119.914 0.035 0.000 2.588 361 V HA 0.381 4.507 4.120 0.011 0.000 0.304 361 V C -0.011 176.095 176.094 0.020 0.000 1.042 361 V CA -0.482 61.835 62.300 0.028 0.000 0.877 361 V CB 1.734 33.577 31.823 0.033 0.000 0.996 361 V HN 0.357 nan 8.190 nan 0.000 0.425 362 I N 3.874 124.447 120.570 0.004 0.000 2.328 362 I HA 0.505 4.681 4.170 0.011 0.000 0.287 362 I C 0.707 176.824 176.117 -0.001 0.000 1.012 362 I CA -0.555 60.739 61.300 -0.010 0.000 1.195 362 I CB 1.644 39.611 38.000 -0.055 0.000 1.350 362 I HN 0.696 nan 8.210 nan 0.000 0.464 363 A N 4.771 127.605 122.820 0.024 0.000 2.489 363 A HA 0.121 4.448 4.320 0.011 0.000 0.289 363 A C -0.253 177.356 177.584 0.042 0.000 1.216 363 A CA 0.043 52.114 52.037 0.057 0.000 0.883 363 A CB -0.345 18.720 19.000 0.108 0.000 1.110 363 A HN 0.706 nan 8.150 nan 0.000 0.523 364 D N 2.164 122.577 120.400 0.021 0.000 2.349 364 D HA 0.532 5.178 4.640 0.011 0.000 0.232 364 D C 0.277 176.588 176.300 0.018 0.000 1.071 364 D CA 1.219 55.221 54.000 0.003 0.000 0.832 364 D CB 0.776 41.556 40.800 -0.033 0.000 1.086 364 D HN 1.154 nan 8.370 nan 0.000 0.504 365 G N 1.789 110.610 108.800 0.035 0.000 2.784 365 G HA2 0.432 4.398 3.960 0.011 0.000 0.686 365 G HA3 0.432 4.398 3.960 0.011 0.000 0.686 365 G C 0.702 175.639 174.900 0.062 0.000 1.156 365 G CA -0.104 45.017 45.100 0.035 0.000 0.757 365 G HN 1.402 nan 8.290 nan 0.000 0.642 366 G N -0.133 108.700 108.800 0.055 0.000 2.241 366 G HA2 -0.127 3.839 3.960 0.011 0.000 0.244 366 G HA3 -0.127 3.839 3.960 0.011 0.000 0.244 366 G C 0.644 175.608 174.900 0.106 0.000 0.998 366 G CA 0.480 45.611 45.100 0.052 0.000 0.621 366 G HN 1.733 nan 8.290 nan 0.000 0.519 367 I N 1.975 122.641 120.570 0.160 0.000 2.671 367 I HA 0.114 4.290 4.170 0.011 0.000 0.285 367 I C 1.429 177.696 176.117 0.250 0.000 1.148 367 I CA 0.934 62.356 61.300 0.202 0.000 1.386 367 I CB 0.490 38.572 38.000 0.137 0.000 1.406 367 I HN 0.444 nan 8.210 nan 0.000 0.540 368 Q N 4.632 124.716 119.800 0.474 0.000 2.431 368 Q HA 0.094 4.441 4.340 0.011 0.000 0.244 368 Q C -0.140 175.962 176.000 0.171 0.000 0.880 368 Q CA 0.279 56.271 55.803 0.314 0.000 0.954 368 Q CB 0.557 29.510 28.738 0.359 0.000 1.105 368 Q HN 0.865 nan 8.270 nan 0.000 0.558 369 N N -2.778 115.951 118.700 0.048 0.000 2.853 369 N HA 0.161 4.907 4.740 0.011 0.000 0.258 369 N C 0.333 175.783 175.510 -0.099 0.000 1.444 369 N CA -0.643 52.383 53.050 -0.041 0.000 0.837 369 N CB 0.714 39.124 38.487 -0.127 0.000 1.489 369 N HN -0.256 nan 8.380 nan 0.000 0.529 370 V N -0.082 119.778 119.914 -0.089 0.000 2.370 370 V HA -0.211 3.915 4.120 0.011 0.000 0.252 370 V C 2.360 178.352 176.094 -0.170 0.000 1.068 370 V CA 2.557 64.773 62.300 -0.140 0.000 1.061 370 V CB -1.496 30.207 31.823 -0.198 0.000 0.656 370 V HN 0.891 nan 8.190 nan 0.000 0.455 371 G N -0.640 108.026 108.800 -0.223 0.000 2.491 371 G HA2 -0.299 3.667 3.960 0.011 0.000 0.218 371 G HA3 -0.299 3.667 3.960 0.011 0.000 0.218 371 G C 1.338 176.105 174.900 -0.221 0.000 1.180 371 G CA 1.174 46.132 45.100 -0.237 0.000 0.774 371 G HN 0.595 nan 8.290 nan 0.000 0.562 372 H N 0.713 119.644 119.070 -0.232 0.000 2.387 372 H HA -0.019 4.541 4.556 0.007 0.000 0.299 372 H C 2.706 177.708 175.328 -0.542 0.000 1.099 372 H CA 1.146 56.906 56.048 -0.479 0.000 1.315 372 H CB -0.406 29.158 29.762 -0.330 0.000 1.380 372 H HN 0.387 nan 8.280 nan 0.000 0.513 373 I N 0.425 120.897 120.570 -0.163 0.000 2.179 373 I HA -0.232 3.945 4.170 0.011 0.000 0.242 373 I C 2.779 178.816 176.117 -0.133 0.000 1.088 373 I CA 1.090 62.308 61.300 -0.137 0.000 1.357 373 I CB -0.433 37.517 38.000 -0.083 0.000 1.051 373 I HN 0.163 nan 8.210 nan 0.000 0.409 374 A N 1.069 123.815 122.820 -0.123 0.000 1.902 374 A HA -0.196 4.131 4.320 0.011 0.000 0.217 374 A C 2.322 179.880 177.584 -0.045 0.000 1.181 374 A CA 1.545 53.535 52.037 -0.078 0.000 0.623 374 A CB -0.426 18.526 19.000 -0.081 0.000 0.818 374 A HN 0.343 nan 8.150 nan 0.000 0.443 375 K N -0.270 120.078 120.400 -0.086 0.000 2.148 375 K HA -0.001 4.325 4.320 0.011 0.000 0.204 375 K C 2.210 178.841 176.600 0.050 0.000 1.050 375 K CA 1.002 57.309 56.287 0.034 0.000 0.942 375 K CB -0.267 32.220 32.500 -0.022 0.000 0.724 375 K HN 0.436 nan 8.250 nan 0.000 0.446 376 A N 1.268 123.997 122.820 -0.152 0.000 1.968 376 A HA -0.061 4.266 4.320 0.011 0.000 0.217 376 A C 2.070 179.678 177.584 0.041 0.000 1.169 376 A CA 1.018 53.052 52.037 -0.006 0.000 0.638 376 A CB -0.400 18.549 19.000 -0.086 0.000 0.812 376 A HN 0.121 nan 8.150 nan 0.000 0.446 377 L N -0.971 120.257 121.223 0.008 0.000 2.095 377 L HA -0.079 4.268 4.340 0.011 0.000 0.204 377 L C 3.016 179.908 176.870 0.036 0.000 1.080 377 L CA 0.884 55.736 54.840 0.020 0.000 0.759 377 L CB -0.509 41.553 42.059 0.006 0.000 0.914 377 L HN 0.392 nan 8.230 nan 0.000 0.439 378 A N -0.009 122.847 122.820 0.060 0.000 2.076 378 A HA -0.138 4.188 4.320 0.011 0.000 0.220 378 A C 2.147 179.786 177.584 0.091 0.000 1.160 378 A CA 1.340 53.436 52.037 0.097 0.000 0.653 378 A CB -0.575 18.528 19.000 0.172 0.000 0.801 378 A HN 0.416 nan 8.150 nan 0.000 0.455 379 L N -2.464 118.796 121.223 0.062 0.000 2.509 379 L HA 0.223 4.569 4.340 0.011 0.000 0.222 379 L C 1.801 178.622 176.870 -0.082 0.000 1.123 379 L CA 0.696 55.522 54.840 -0.022 0.000 0.856 379 L CB 0.110 42.123 42.059 -0.077 0.000 0.985 379 L HN 0.570 nan 8.230 nan 0.000 0.456 380 G N -0.916 107.857 108.800 -0.045 0.000 3.033 380 G HA2 -0.114 3.853 3.960 0.011 0.000 0.208 380 G HA3 -0.114 3.853 3.960 0.011 0.000 0.208 380 G C 0.407 175.333 174.900 0.044 0.000 1.006 380 G CA -0.184 44.910 45.100 -0.009 0.000 0.808 380 G HN 0.291 nan 8.290 nan 0.000 0.499 381 A N 0.919 123.760 122.820 0.036 0.000 2.531 381 A HA 0.626 4.953 4.320 0.011 0.000 0.236 381 A C 1.480 179.088 177.584 0.040 0.000 1.062 381 A CA 1.401 53.463 52.037 0.041 0.000 0.760 381 A CB 0.498 19.526 19.000 0.046 0.000 0.995 381 A HN 0.792 nan 8.150 nan 0.000 0.501 382 S N -0.171 115.552 115.700 0.039 0.000 2.421 382 S HA 0.099 4.575 4.470 0.011 0.000 0.224 382 S C 0.975 175.592 174.600 0.028 0.000 1.035 382 S CA 1.108 59.330 58.200 0.037 0.000 0.953 382 S CB -0.032 63.191 63.200 0.039 0.000 0.810 382 S HN 1.128 nan 8.310 nan 0.000 0.497 383 T N -1.184 113.385 114.554 0.025 0.000 2.841 383 T HA 0.736 5.092 4.350 0.011 0.000 0.296 383 T C -1.101 173.606 174.700 0.012 0.000 1.166 383 T CA -0.763 61.348 62.100 0.018 0.000 1.007 383 T CB 1.803 70.684 68.868 0.022 0.000 1.253 383 T HN -0.155 nan 8.240 nan 0.000 0.511 384 V N 1.522 121.441 119.914 0.008 0.000 2.638 384 V HA 0.579 4.705 4.120 0.011 0.000 0.306 384 V C -0.448 175.645 176.094 -0.001 0.000 1.052 384 V CA -0.874 61.431 62.300 0.009 0.000 0.885 384 V CB 1.794 33.623 31.823 0.010 0.000 0.999 384 V HN 1.061 nan 8.190 nan 0.000 0.424 385 M N 5.811 125.403 119.600 -0.014 0.000 2.300 385 M HA 0.694 5.181 4.480 0.011 0.000 0.348 385 M C -1.102 175.202 176.300 0.005 0.000 1.151 385 M CA -0.218 55.060 55.300 -0.037 0.000 1.046 385 M CB 1.303 33.843 32.600 -0.101 0.000 1.647 385 M HN 0.655 nan 8.290 nan 0.000 0.451 386 M N 3.644 123.256 119.600 0.020 0.000 2.393 386 M HA 0.496 4.983 4.480 0.011 0.000 0.316 386 M C 0.235 176.559 176.300 0.039 0.000 1.087 386 M CA -0.656 54.674 55.300 0.050 0.000 0.937 386 M CB 2.014 34.665 32.600 0.086 0.000 1.668 386 M HN 0.868 nan 8.290 nan 0.000 0.438 387 G N 0.490 109.314 108.800 0.039 0.000 2.508 387 G HA2 0.054 4.021 3.960 0.011 0.000 0.217 387 G HA3 0.054 4.021 3.960 0.011 0.000 0.217 387 G C 1.201 176.116 174.900 0.024 0.000 2.004 387 G CA 0.434 45.550 45.100 0.027 0.000 0.750 387 G HN 0.704 nan 8.290 nan 0.000 0.730 388 S N 0.682 116.396 115.700 0.023 0.000 2.387 388 S HA -0.151 4.326 4.470 0.011 0.000 0.230 388 S C 2.262 176.868 174.600 0.011 0.000 1.035 388 S CA 1.477 59.685 58.200 0.014 0.000 1.014 388 S CB -0.481 62.731 63.200 0.019 0.000 0.836 388 S HN 0.252 nan 8.310 nan 0.000 0.466 389 L N 0.764 122.014 121.223 0.045 0.000 2.349 389 L HA 0.177 4.523 4.340 0.011 0.000 0.220 389 L C 1.777 178.637 176.870 -0.018 0.000 1.130 389 L CA 1.311 56.188 54.840 0.061 0.000 0.791 389 L CB -0.575 41.577 42.059 0.156 0.000 0.918 389 L HN 0.395 nan 8.230 nan 0.000 0.444 390 L N -1.979 119.230 121.223 -0.022 0.000 2.537 390 L HA 0.224 4.570 4.340 0.011 0.000 0.224 390 L C 2.313 179.119 176.870 -0.106 0.000 1.065 390 L CA 0.579 55.368 54.840 -0.085 0.000 0.860 390 L CB -0.547 41.515 42.059 0.006 0.000 1.086 390 L HN 0.162 nan 8.230 nan 0.000 0.482 391 A N 0.706 123.488 122.820 -0.064 0.000 2.255 391 A HA -0.125 4.202 4.320 0.011 0.000 0.218 391 A C 1.871 179.408 177.584 -0.078 0.000 1.175 391 A CA 1.708 53.711 52.037 -0.057 0.000 0.682 391 A CB -0.451 18.527 19.000 -0.038 0.000 0.784 391 A HN 0.382 nan 8.150 nan 0.000 0.482 392 A N -0.524 122.223 122.820 -0.123 0.000 2.500 392 A HA 0.445 4.772 4.320 0.011 0.000 0.267 392 A C 1.076 178.559 177.584 -0.169 0.000 1.290 392 A CA 0.618 52.577 52.037 -0.131 0.000 0.928 392 A CB -0.612 18.308 19.000 -0.134 0.000 1.066 392 A HN 0.563 nan 8.150 nan 0.000 0.516 393 T N -4.351 110.100 114.554 -0.172 0.000 2.849 393 T HA 0.343 4.700 4.350 0.011 0.000 0.276 393 T C 1.115 175.767 174.700 -0.079 0.000 0.971 393 T CA 0.624 62.627 62.100 -0.162 0.000 0.949 393 T CB 0.773 69.546 68.868 -0.158 0.000 1.093 393 T HN -0.029 nan 8.240 nan 0.000 0.545 394 T N 0.462 114.989 114.554 -0.044 0.000 2.937 394 T HA 0.027 4.383 4.350 0.011 0.000 0.260 394 T C 1.536 176.237 174.700 0.002 0.000 1.051 394 T CA 0.940 63.032 62.100 -0.012 0.000 1.141 394 T CB -0.355 68.519 68.868 0.010 0.000 0.879 394 T HN 0.671 nan 8.240 nan 0.000 0.459 395 E N 1.742 121.947 120.200 0.008 0.000 2.510 395 E HA 0.182 4.539 4.350 0.011 0.000 0.202 395 E C 0.656 177.263 176.600 0.011 0.000 1.072 395 E CA 0.003 56.414 56.400 0.018 0.000 0.883 395 E CB -0.445 29.265 29.700 0.017 0.000 0.818 395 E HN 0.496 nan 8.360 nan 0.000 0.548 396 A N 2.404 125.221 122.820 -0.005 0.000 2.354 396 A HA 0.346 4.672 4.320 0.011 0.000 0.269 396 A C -2.097 175.487 177.584 0.000 0.000 1.109 396 A CA -1.415 50.617 52.037 -0.007 0.000 0.800 396 A CB -0.000 18.982 19.000 -0.029 0.000 1.045 396 A HN -0.055 nan 8.150 nan 0.000 0.489 397 P HA 0.422 nan 4.420 nan 0.000 0.271 397 P C 0.251 177.547 177.300 -0.007 0.000 1.233 397 P CA 0.669 63.776 63.100 0.012 0.000 0.764 397 P CB 0.995 32.706 31.700 0.019 0.000 0.825 398 G N 2.877 111.676 108.800 -0.001 0.000 2.335 398 G HA2 0.039 4.005 3.960 0.011 0.000 0.291 398 G HA3 0.039 4.005 3.960 0.011 0.000 0.291 398 G C 0.064 174.961 174.900 -0.005 0.000 1.261 398 G CA -0.460 44.634 45.100 -0.010 0.000 0.871 398 G HN 0.326 nan 8.290 nan 0.000 0.491 399 E N -1.212 118.982 120.200 -0.010 0.000 2.004 399 E HA 0.382 4.738 4.350 0.011 0.000 0.193 399 E C 1.053 177.649 176.600 -0.006 0.000 0.985 399 E CA 2.103 58.499 56.400 -0.007 0.000 0.832 399 E CB -0.067 29.627 29.700 -0.010 0.000 0.787 399 E HN 1.339 nan 8.360 nan 0.000 0.466 450 K N -0.239 120.093 120.400 -0.114 0.000 2.371 450 K HA 0.126 4.452 4.320 0.011 0.000 0.241 450 K C 0.529 177.072 176.600 -0.095 0.000 1.071 450 K CA 1.196 57.399 56.287 -0.140 0.000 1.057 450 K CB -0.313 32.003 32.500 -0.308 0.000 0.719 450 K HN 0.471 nan 8.250 nan 0.000 0.441 451 G N -0.086 108.674 108.800 -0.066 0.000 3.039 451 G HA2 0.321 4.288 3.960 0.011 0.000 0.159 451 G HA3 0.321 4.288 3.960 0.011 0.000 0.159 451 G C -0.653 174.243 174.900 -0.007 0.000 1.284 451 G CA -0.218 44.870 45.100 -0.018 0.000 0.996 451 G HN 0.594 nan 8.290 nan 0.000 0.592 452 S N -0.941 114.787 115.700 0.048 0.000 2.579 452 S HA 0.080 4.556 4.470 0.011 0.000 0.275 452 S C 1.643 176.300 174.600 0.095 0.000 1.345 452 S CA -0.685 57.564 58.200 0.082 0.000 1.031 452 S CB 0.217 63.507 63.200 0.150 0.000 0.892 452 S HN 0.277 nan 8.310 nan 0.000 0.529 453 I N 3.388 123.984 120.570 0.043 0.000 2.700 453 I HA -0.095 4.081 4.170 0.011 0.000 0.261 453 I C 1.841 177.912 176.117 -0.077 0.000 1.219 453 I CA 1.276 62.574 61.300 -0.003 0.000 1.463 453 I CB -1.395 36.534 38.000 -0.118 0.000 1.092 453 I HN 0.741 nan 8.210 nan 0.000 0.452 454 H N 0.465 119.589 119.070 0.090 0.000 2.555 454 H HA 0.032 4.595 4.556 0.011 0.000 0.269 454 H C 1.596 176.994 175.328 0.115 0.000 0.988 454 H CA 0.620 56.723 56.048 0.091 0.000 1.178 454 H CB 0.675 30.490 29.762 0.089 0.000 1.373 454 H HN 0.238 nan 8.280 nan 0.000 0.588 455 K N -0.579 119.942 120.400 0.201 0.000 2.387 455 K HA 0.022 4.348 4.320 0.011 0.000 0.197 455 K C 1.712 178.433 176.600 0.203 0.000 1.127 455 K CA -0.115 56.278 56.287 0.178 0.000 0.950 455 K CB -0.268 32.320 32.500 0.145 0.000 1.017 455 K HN 0.079 nan 8.250 nan 0.000 0.519 456 F N 2.284 122.263 119.950 0.048 0.000 2.053 456 F HA -0.146 4.387 4.527 0.009 0.000 0.292 456 F C 2.088 177.967 175.800 0.132 0.000 1.125 456 F CA 1.027 59.064 58.000 0.062 0.000 1.193 456 F CB -0.527 38.483 39.000 0.016 0.000 0.996 456 F HN -0.311 nan 8.300 nan 0.000 0.470 457 V N 1.519 121.499 119.914 0.110 0.000 2.250 457 V HA -0.315 3.812 4.120 0.011 0.000 0.250 457 V C -0.338 175.736 176.094 -0.034 0.000 1.060 457 V CA 2.761 65.052 62.300 -0.014 0.000 1.030 457 V CB -1.939 29.886 31.823 0.004 0.000 0.643 457 V HN 0.239 nan 8.190 nan 0.000 0.445 458 P HA -0.227 nan 4.420 nan 0.000 0.215 458 P C 1.616 178.922 177.300 0.010 0.000 1.157 458 P CA 1.787 64.910 63.100 0.038 0.000 0.874 458 P CB -0.190 31.562 31.700 0.088 0.000 0.790 459 Y N 0.674 120.908 120.300 -0.111 0.000 2.040 459 Y HA -0.269 4.286 4.550 0.009 0.000 0.275 459 Y C 2.028 177.808 175.900 -0.200 0.000 1.171 459 Y CA 1.672 59.682 58.100 -0.149 0.000 1.123 459 Y CB -1.233 37.105 38.460 -0.203 0.000 0.963 459 Y HN -0.206 nan 8.280 nan 0.000 0.493 460 L N -0.193 120.831 121.223 -0.333 0.000 2.012 460 L HA -0.270 4.077 4.340 0.011 0.000 0.210 460 L C 2.534 179.238 176.870 -0.277 0.000 1.073 460 L CA 1.867 56.467 54.840 -0.399 0.000 0.748 460 L CB -0.792 41.080 42.059 -0.312 0.000 0.891 460 L HN 0.334 nan 8.230 nan 0.000 0.431 461 I N -0.008 120.458 120.570 -0.173 0.000 2.286 461 I HA -0.283 3.894 4.170 0.011 0.000 0.248 461 I C 2.863 178.911 176.117 -0.115 0.000 1.115 461 I CA 1.097 62.331 61.300 -0.110 0.000 1.392 461 I CB -0.591 37.375 38.000 -0.058 0.000 1.065 461 I HN 0.218 nan 8.210 nan 0.000 0.418 462 A N 1.397 124.132 122.820 -0.142 0.000 1.835 462 A HA -0.134 4.192 4.320 0.011 0.000 0.215 462 A C 2.500 180.006 177.584 -0.129 0.000 1.199 462 A CA 2.034 54.000 52.037 -0.119 0.000 0.615 462 A CB -1.599 17.329 19.000 -0.120 0.000 0.838 462 A HN 0.425 nan 8.150 nan 0.000 0.444 463 G N 0.208 108.848 108.800 -0.267 0.000 2.529 463 G HA2 -0.307 3.660 3.960 0.011 0.000 0.219 463 G HA3 -0.307 3.660 3.960 0.011 0.000 0.219 463 G C 1.512 176.337 174.900 -0.125 0.000 1.177 463 G CA 1.378 46.343 45.100 -0.225 0.000 0.773 463 G HN 0.511 nan 8.290 nan 0.000 0.573 464 I N 0.510 120.994 120.570 -0.143 0.000 2.248 464 I HA -0.280 3.897 4.170 0.011 0.000 0.248 464 I C 3.018 179.115 176.117 -0.033 0.000 1.107 464 I CA 1.510 62.756 61.300 -0.090 0.000 1.373 464 I CB -0.362 37.586 38.000 -0.087 0.000 1.055 464 I HN 0.324 nan 8.210 nan 0.000 0.418 465 Q N -0.543 119.250 119.800 -0.012 0.000 2.123 465 Q HA -0.224 4.122 4.340 0.011 0.000 0.199 465 Q C 2.148 178.203 176.000 0.092 0.000 0.966 465 Q CA 1.366 57.188 55.803 0.031 0.000 0.845 465 Q CB -0.355 28.394 28.738 0.019 0.000 0.907 465 Q HN 0.639 nan 8.270 nan 0.000 0.439 466 H N -0.290 118.750 119.070 -0.050 0.000 2.387 466 H HA -0.099 4.464 4.556 0.012 0.000 0.299 466 H C 2.243 177.540 175.328 -0.051 0.000 1.090 466 H CA 1.103 57.119 56.048 -0.053 0.000 1.332 466 H CB 0.310 30.023 29.762 -0.082 0.000 1.386 466 H HN 0.143 nan 8.280 nan 0.000 0.516 467 S N -0.651 115.039 115.700 -0.017 0.000 2.383 467 S HA -0.134 4.342 4.470 0.011 0.000 0.227 467 S C 2.246 176.833 174.600 -0.022 0.000 1.026 467 S CA 1.020 59.163 58.200 -0.094 0.000 0.981 467 S CB -0.483 62.650 63.200 -0.112 0.000 0.818 467 S HN 0.605 nan 8.310 nan 0.000 0.472 468 C N 1.240 120.555 119.300 0.026 0.000 2.456 468 C HA 0.069 4.536 4.460 0.011 0.000 0.279 468 C C 2.593 177.656 174.990 0.121 0.000 1.427 468 C CA 0.675 59.730 59.018 0.062 0.000 1.778 468 C CB -1.263 26.516 27.740 0.065 0.000 1.842 468 C HN 0.722 nan 8.230 nan 0.000 0.531 469 Q N 0.885 120.756 119.800 0.120 0.000 2.008 469 Q HA -0.144 4.202 4.340 0.011 0.000 0.196 469 Q C 1.636 177.609 176.000 -0.045 0.000 0.973 469 Q CA 1.417 57.259 55.803 0.066 0.000 0.826 469 Q CB -0.184 28.583 28.738 0.049 0.000 0.894 469 Q HN 0.486 nan 8.270 nan 0.000 0.439 470 D N 1.091 121.483 120.400 -0.013 0.000 2.220 470 D HA -0.205 4.441 4.640 0.011 0.000 0.198 470 D C 1.684 177.954 176.300 -0.050 0.000 1.001 470 D CA 1.675 55.648 54.000 -0.047 0.000 0.875 470 D CB -0.224 40.535 40.800 -0.068 0.000 0.921 470 D HN 0.610 nan 8.370 nan 0.000 0.454 471 I N -3.980 116.573 120.570 -0.029 0.000 3.891 471 I HA 0.350 4.526 4.170 0.011 0.000 0.331 471 I C 1.111 177.233 176.117 0.009 0.000 1.406 471 I CA 0.254 61.541 61.300 -0.022 0.000 1.139 471 I CB 0.008 37.991 38.000 -0.029 0.000 1.056 471 I HN -0.051 nan 8.210 nan 0.000 0.399 472 G N 1.846 110.646 108.800 -0.000 0.000 2.203 472 G HA2 -0.255 3.711 3.960 0.011 0.000 0.263 472 G HA3 -0.255 3.711 3.960 0.011 0.000 0.263 472 G C 0.287 175.328 174.900 0.235 0.000 1.012 472 G CA 0.293 45.419 45.100 0.043 0.000 0.749 472 G HN 0.960 nan 8.290 nan 0.000 0.512 473 A N -0.919 122.041 122.820 0.234 0.000 2.312 473 A HA 0.827 5.153 4.320 0.011 0.000 0.326 473 A C 0.963 178.649 177.584 0.169 0.000 1.172 473 A CA 0.328 52.468 52.037 0.172 0.000 0.821 473 A CB 1.110 20.161 19.000 0.085 0.000 1.166 473 A HN 0.247 nan 8.150 nan 0.000 0.493 474 K N 0.235 120.601 120.400 -0.056 0.000 2.334 474 K HA 0.094 4.420 4.320 0.011 0.000 0.195 474 K C 0.553 177.056 176.600 -0.163 0.000 1.045 474 K CA 1.079 57.177 56.287 -0.315 0.000 1.004 474 K CB 0.130 32.322 32.500 -0.514 0.000 0.837 474 K HN 0.851 nan 8.250 nan 0.000 0.510 475 S N -1.621 114.033 115.700 -0.076 0.000 2.740 475 S HA 0.315 4.792 4.470 0.011 0.000 0.300 475 S C 0.797 175.392 174.600 -0.010 0.000 1.147 475 S CA -0.939 57.234 58.200 -0.045 0.000 0.871 475 S CB 0.927 64.102 63.200 -0.041 0.000 1.173 475 S HN 0.031 nan 8.310 nan 0.000 0.510 476 L N 0.402 121.624 121.223 -0.001 0.000 2.209 476 L HA 0.016 4.362 4.340 0.011 0.000 0.207 476 L C 2.558 179.443 176.870 0.025 0.000 1.094 476 L CA 1.064 55.911 54.840 0.013 0.000 0.790 476 L CB -0.921 41.145 42.059 0.011 0.000 0.932 476 L HN 0.815 nan 8.230 nan 0.000 0.447 477 T N -0.828 113.738 114.554 0.021 0.000 2.759 477 T HA -0.307 4.049 4.350 0.011 0.000 0.269 477 T C 1.789 176.516 174.700 0.045 0.000 1.042 477 T CA 1.594 63.715 62.100 0.035 0.000 1.140 477 T CB -0.147 68.735 68.868 0.023 0.000 0.864 477 T HN 0.363 nan 8.240 nan 0.000 0.455 478 Q N 0.437 120.255 119.800 0.030 0.000 2.123 478 Q HA -0.074 4.273 4.340 0.011 0.000 0.199 478 Q C 2.313 178.343 176.000 0.049 0.000 0.966 478 Q CA 0.991 56.817 55.803 0.037 0.000 0.845 478 Q CB -0.134 28.615 28.738 0.019 0.000 0.907 478 Q HN 0.365 nan 8.270 nan 0.000 0.439 479 V N 1.295 121.234 119.914 0.042 0.000 2.343 479 V HA -0.277 3.850 4.120 0.011 0.000 0.247 479 V C 2.318 178.437 176.094 0.042 0.000 1.051 479 V CA 2.152 64.476 62.300 0.040 0.000 1.036 479 V CB -0.579 31.264 31.823 0.034 0.000 0.654 479 V HN 0.369 nan 8.190 nan 0.000 0.451 480 R N 0.367 120.896 120.500 0.049 0.000 2.092 480 R HA -0.060 4.287 4.340 0.011 0.000 0.231 480 R C 2.440 178.812 176.300 0.120 0.000 1.119 480 R CA 1.380 57.503 56.100 0.039 0.000 0.970 480 R CB -0.603 29.761 30.300 0.105 0.000 0.864 480 R HN 0.521 nan 8.270 nan 0.000 0.440 481 A N 1.176 124.087 122.820 0.152 0.000 1.933 481 A HA -0.139 4.188 4.320 0.011 0.000 0.218 481 A C 2.170 179.846 177.584 0.154 0.000 1.175 481 A CA 1.254 53.401 52.037 0.183 0.000 0.628 481 A CB -0.365 18.705 19.000 0.117 0.000 0.814 481 A HN 0.178 nan 8.150 nan 0.000 0.444 482 M N -1.083 118.577 119.600 0.100 0.000 2.099 482 M HA -0.147 4.339 4.480 0.011 0.000 0.262 482 M C 2.370 178.725 176.300 0.093 0.000 1.067 482 M CA 2.142 57.490 55.300 0.081 0.000 1.124 482 M CB -0.454 32.175 32.600 0.048 0.000 1.353 482 M HN 0.651 nan 8.290 nan 0.000 0.410 483 M N -1.202 118.444 119.600 0.077 0.000 2.319 483 M HA -0.083 4.403 4.480 0.011 0.000 0.265 483 M C 1.319 177.699 176.300 0.133 0.000 1.068 483 M CA 1.816 57.192 55.300 0.126 0.000 1.118 483 M CB -0.934 31.771 32.600 0.174 0.000 1.395 483 M HN 0.048 nan 8.290 nan 0.000 0.435 484 Y N 0.958 121.358 120.300 0.167 0.000 2.395 484 Y HA 0.079 4.636 4.550 0.012 0.000 0.293 484 Y C 2.896 178.865 175.900 0.115 0.000 1.123 484 Y CA 1.049 59.234 58.100 0.142 0.000 1.227 484 Y CB -0.688 37.826 38.460 0.090 0.000 1.012 484 Y HN 0.610 nan 8.280 nan 0.000 0.552 485 S N -1.748 114.098 115.700 0.243 0.000 2.406 485 S HA 0.236 4.713 4.470 0.011 0.000 0.224 485 S C 1.816 176.498 174.600 0.137 0.000 1.030 485 S CA 0.736 59.033 58.200 0.161 0.000 0.958 485 S CB -0.110 63.162 63.200 0.121 0.000 0.811 485 S HN 0.502 nan 8.310 nan 0.000 0.489 486 G N 0.730 109.615 108.800 0.140 0.000 2.148 486 G HA2 -0.187 3.779 3.960 0.011 0.000 0.157 486 G HA3 -0.187 3.779 3.960 0.011 0.000 0.157 486 G C 0.346 175.295 174.900 0.081 0.000 1.012 486 G CA 0.347 45.520 45.100 0.122 0.000 0.677 486 G HN 0.518 nan 8.290 nan 0.000 0.506 487 E N -0.930 119.311 120.200 0.067 0.000 2.140 487 E HA 0.197 4.553 4.350 0.011 0.000 0.191 487 E C 1.161 177.760 176.600 -0.003 0.000 0.973 487 E CA -0.133 56.288 56.400 0.034 0.000 0.829 487 E CB 0.099 29.822 29.700 0.039 0.000 0.781 487 E HN 0.433 nan 8.360 nan 0.000 0.466 488 L N 2.465 123.676 121.223 -0.020 0.000 2.360 488 L HA 0.154 4.501 4.340 0.011 0.000 0.276 488 L C -0.885 175.840 176.870 -0.242 0.000 1.121 488 L CA 0.121 54.873 54.840 -0.148 0.000 0.845 488 L CB 0.654 42.616 42.059 -0.161 0.000 1.143 488 L HN -0.197 nan 8.230 nan 0.000 0.452 489 K N 5.046 125.257 120.400 -0.314 0.000 2.156 489 K HA 0.537 4.863 4.320 0.011 0.000 0.254 489 K C -0.927 175.419 176.600 -0.424 0.000 0.950 489 K CA -0.313 55.837 56.287 -0.228 0.000 0.849 489 K CB 1.637 34.093 32.500 -0.072 0.000 1.100 489 K HN 0.379 nan 8.250 nan 0.000 0.434 490 F N 0.072 120.054 119.950 0.052 0.000 2.712 490 F HA 0.520 5.052 4.527 0.009 0.000 0.367 490 F C 0.013 175.850 175.800 0.061 0.000 1.132 490 F CA -0.892 57.165 58.000 0.096 0.000 1.066 490 F CB 1.423 40.465 39.000 0.071 0.000 1.416 490 F HN 0.464 nan 8.300 nan 0.000 0.515 491 E N 0.604 121.002 120.200 0.331 0.000 2.506 491 E HA 0.233 4.589 4.350 0.011 0.000 0.308 491 E C -1.760 174.957 176.600 0.195 0.000 0.931 491 E CA -0.735 55.773 56.400 0.181 0.000 0.800 491 E CB 1.227 31.000 29.700 0.122 0.000 1.292 491 E HN 0.489 nan 8.360 nan 0.000 0.401 492 K N 3.049 123.516 120.400 0.111 0.000 2.258 492 K HA 0.371 4.698 4.320 0.011 0.000 0.264 492 K C -0.216 176.440 176.600 0.093 0.000 1.007 492 K CA -0.185 56.168 56.287 0.110 0.000 0.941 492 K CB 0.765 33.279 32.500 0.024 0.000 0.966 492 K HN 0.407 nan 8.250 nan 0.000 0.480 493 R N 0.736 121.292 120.500 0.094 0.000 2.599 493 R HA 0.209 4.555 4.340 0.011 0.000 0.295 493 R C -0.077 176.251 176.300 0.047 0.000 0.963 493 R CA -0.811 55.326 56.100 0.062 0.000 0.883 493 R CB 1.469 31.803 30.300 0.058 0.000 1.171 493 R HN 0.719 nan 8.270 nan 0.000 0.450 494 T N -0.920 113.654 114.554 0.032 0.000 2.813 494 T HA 0.048 4.405 4.350 0.011 0.000 0.297 494 T C 1.250 175.965 174.700 0.026 0.000 1.036 494 T CA -0.469 61.645 62.100 0.024 0.000 1.044 494 T CB 1.221 70.100 68.868 0.017 0.000 0.993 494 T HN 0.451 nan 8.240 nan 0.000 0.535 495 S N 1.465 117.179 115.700 0.022 0.000 2.359 495 S HA -0.143 4.333 4.470 0.011 0.000 0.222 495 S C 2.280 176.892 174.600 0.020 0.000 1.038 495 S CA 1.765 59.978 58.200 0.022 0.000 1.051 495 S CB -0.869 62.341 63.200 0.017 0.000 0.944 495 S HN 0.826 nan 8.310 nan 0.000 0.433 496 S N 1.023 116.732 115.700 0.016 0.000 2.584 496 S HA 0.153 4.629 4.470 0.011 0.000 0.240 496 S C 1.083 175.692 174.600 0.015 0.000 0.975 496 S CA 0.608 58.816 58.200 0.014 0.000 0.949 496 S CB -0.162 63.045 63.200 0.011 0.000 0.761 496 S HN 0.548 nan 8.310 nan 0.000 0.536 497 A N 0.367 123.199 122.820 0.019 0.000 2.965 497 A HA 0.496 4.822 4.320 0.011 0.000 0.304 497 A C 0.856 178.454 177.584 0.022 0.000 1.214 497 A CA -0.450 51.599 52.037 0.020 0.000 0.977 497 A CB 0.176 19.189 19.000 0.023 0.000 1.127 497 A HN 0.412 nan 8.150 nan 0.000 0.572 498 Q N -1.920 117.892 119.800 0.021 0.000 1.962 498 Q HA 0.488 4.834 4.340 0.011 0.000 0.152 498 Q C 0.005 176.018 176.000 0.021 0.000 0.582 498 Q CA 0.679 56.496 55.803 0.023 0.000 0.862 498 Q CB 0.898 29.655 28.738 0.030 0.000 1.048 498 Q HN 0.877 nan 8.270 nan 0.000 0.288 499 V N 0.000 119.927 119.914 0.021 0.000 2.409 499 V HA 0.000 4.126 4.120 0.011 0.000 0.244 499 V CA 0.000 nan 62.300 nan 0.000 1.235 499 V CB 0.000 nan 31.823 nan 0.000 1.184 499 V HN 0.000 nan 8.190 nan 0.000 0.556