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 3bl5_1_C DATA FIRST_RESID 3 DATA SEQUENCE KEKAIVVFSG GQDSTTCLLW ALKEFEEVET VTFHYNQRHS QEVEVAKSIA DATA SEQUENCE EKLGVKNHLL DMSLLNQLAP NALTXXXXXX XXXXXXXXST FVPGRNLVFL DATA SEQUENCE SFASILAYQI GARHIITGVC EXXXXGYPDC RDEFVKSCNV TVNLAMEKPF DATA SEQUENCE VIHTPLMWLN KAETWKLADE LGALDFVKNN TLTCYNGIIA DGCGECPACH DATA SEQUENCE LRSKGYEEYM VMK 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.661 176.600 0.102 0.000 0.988 3 K CA 0.000 56.321 56.287 0.056 0.000 0.838 3 K CB 0.000 32.528 32.500 0.046 0.000 1.064 4 E N 0.525 120.834 120.200 0.181 0.000 2.456 4 E HA 0.394 4.745 4.350 0.001 0.000 0.276 4 E C -1.241 175.482 176.600 0.205 0.000 0.981 4 E CA -1.085 55.427 56.400 0.187 0.000 0.814 4 E CB 1.898 31.739 29.700 0.234 0.000 1.382 4 E HN 0.271 nan 8.360 nan 0.000 0.459 5 K N -0.021 120.443 120.400 0.107 0.000 2.144 5 K HA 0.600 4.921 4.320 0.001 0.000 0.270 5 K C -1.149 175.431 176.600 -0.034 0.000 1.005 5 K CA -0.292 56.019 56.287 0.041 0.000 0.932 5 K CB 1.313 33.816 32.500 0.005 0.000 1.021 5 K HN 0.571 nan 8.250 nan 0.000 0.462 6 A N 3.468 126.202 122.820 -0.144 0.000 2.398 6 A HA 0.495 4.815 4.320 0.001 0.000 0.301 6 A C -1.567 175.908 177.584 -0.182 0.000 1.041 6 A CA -0.729 51.115 52.037 -0.321 0.000 0.711 6 A CB 0.986 19.434 19.000 -0.920 0.000 1.240 6 A HN 0.623 nan 8.150 nan 0.000 0.420 7 I N 2.965 123.454 120.570 -0.135 0.000 2.355 7 I HA 0.521 4.691 4.170 0.001 0.000 0.288 7 I C -0.885 175.190 176.117 -0.069 0.000 0.999 7 I CA -0.541 60.701 61.300 -0.096 0.000 1.163 7 I CB 1.536 39.471 38.000 -0.108 0.000 1.316 7 I HN 0.324 nan 8.210 nan 0.000 0.454 8 V N 8.150 128.033 119.914 -0.052 0.000 2.383 8 V HA 0.278 4.399 4.120 0.001 0.000 0.275 8 V C 0.100 176.199 176.094 0.007 0.000 1.036 8 V CA -0.812 61.481 62.300 -0.011 0.000 0.889 8 V CB 1.341 33.149 31.823 -0.026 0.000 0.985 8 V HN 0.442 nan 8.190 nan 0.000 0.459 9 V N 6.767 126.694 119.914 0.021 0.000 2.403 9 V HA 0.136 4.256 4.120 0.001 0.000 0.265 9 V C -0.176 175.969 176.094 0.085 0.000 1.034 9 V CA 0.315 62.611 62.300 -0.008 0.000 1.036 9 V CB -0.062 31.787 31.823 0.044 0.000 1.032 9 V HN 0.631 nan 8.190 nan 0.000 0.478 10 F N 4.870 124.731 119.950 -0.149 0.000 2.469 10 F HA 0.575 5.103 4.527 0.001 0.000 0.332 10 F C 0.907 176.634 175.800 -0.121 0.000 1.103 10 F CA -0.571 57.365 58.000 -0.106 0.000 0.979 10 F CB 2.386 41.342 39.000 -0.073 0.000 1.137 10 F HN 0.434 nan 8.300 nan 0.000 0.463 11 S N 1.815 117.175 115.700 -0.567 0.000 2.649 11 S HA 0.365 4.835 4.470 0.001 0.000 0.246 11 S C 1.138 175.262 174.600 -0.794 0.000 1.057 11 S CA 0.280 58.144 58.200 -0.561 0.000 1.051 11 S CB 0.214 63.258 63.200 -0.259 0.000 1.018 11 S HN 1.782 nan 8.310 nan 0.000 0.569 12 G N 0.804 108.803 108.800 -1.335 0.000 2.176 12 G HA2 -0.086 3.875 3.960 0.001 0.000 0.253 12 G HA3 -0.086 3.875 3.960 0.001 0.000 0.253 12 G C 0.548 175.282 174.900 -0.276 0.000 0.979 12 G CA -0.034 44.583 45.100 -0.804 0.000 0.641 12 G HN 1.122 nan 8.290 nan 0.000 0.530 13 G N -1.196 107.477 108.800 -0.211 0.000 2.588 13 G HA2 0.480 4.441 3.960 0.001 0.000 0.281 13 G HA3 0.480 4.441 3.960 0.001 0.000 0.281 13 G C 0.799 175.647 174.900 -0.087 0.000 1.236 13 G CA 0.783 45.808 45.100 -0.125 0.000 0.969 13 G HN 0.381 nan 8.290 nan 0.000 0.504 14 Q N -0.825 118.894 119.800 -0.135 0.000 2.014 14 Q HA -0.193 4.148 4.340 0.001 0.000 0.207 14 Q C 1.949 177.851 176.000 -0.163 0.000 0.993 14 Q CA 2.456 58.134 55.803 -0.209 0.000 0.850 14 Q CB -0.198 28.333 28.738 -0.345 0.000 0.916 14 Q HN 0.688 nan 8.270 nan 0.000 0.417 15 D N -0.107 120.207 120.400 -0.143 0.000 2.137 15 D HA -0.188 4.453 4.640 0.001 0.000 0.193 15 D C 2.074 178.366 176.300 -0.012 0.000 0.993 15 D CA 2.279 56.219 54.000 -0.100 0.000 0.846 15 D CB -0.408 40.339 40.800 -0.088 0.000 0.990 15 D HN 0.384 nan 8.370 nan 0.000 0.448 16 S N -0.528 115.202 115.700 0.050 0.000 2.402 16 S HA -0.216 4.255 4.470 0.001 0.000 0.233 16 S C 2.035 176.799 174.600 0.274 0.000 1.030 16 S CA 1.714 60.020 58.200 0.177 0.000 1.003 16 S CB -0.983 62.364 63.200 0.246 0.000 0.813 16 S HN 0.187 nan 8.310 nan 0.000 0.477 17 T N 2.256 116.994 114.554 0.306 0.000 2.701 17 T HA -0.068 4.282 4.350 0.001 0.000 0.263 17 T C 2.039 176.790 174.700 0.084 0.000 1.040 17 T CA 1.904 64.166 62.100 0.271 0.000 1.147 17 T CB -1.007 68.003 68.868 0.236 0.000 0.865 17 T HN 0.583 nan 8.240 nan 0.000 0.426 18 T N 1.241 115.819 114.554 0.039 0.000 2.803 18 T HA -0.127 4.224 4.350 0.001 0.000 0.269 18 T C 2.260 177.014 174.700 0.090 0.000 1.052 18 T CA 1.016 63.138 62.100 0.036 0.000 1.136 18 T CB -0.717 68.120 68.868 -0.052 0.000 0.864 18 T HN 0.429 nan 8.240 nan 0.000 0.467 19 C N 0.844 120.182 119.300 0.063 0.000 2.435 19 C HA 0.067 4.528 4.460 0.001 0.000 0.279 19 C C 2.567 177.684 174.990 0.211 0.000 1.321 19 C CA 0.087 59.169 59.018 0.108 0.000 1.752 19 C CB -1.257 26.511 27.740 0.047 0.000 1.959 19 C HN 0.464 nan 8.230 nan 0.000 0.500 20 L N 0.612 121.876 121.223 0.067 0.000 2.027 20 L HA -0.016 4.325 4.340 0.001 0.000 0.206 20 L C 2.261 179.154 176.870 0.037 0.000 1.074 20 L CA 1.803 56.620 54.840 -0.039 0.000 0.745 20 L CB -0.913 40.926 42.059 -0.368 0.000 0.898 20 L HN 0.281 nan 8.230 nan 0.000 0.433 21 L N -1.876 119.393 121.223 0.077 0.000 2.046 21 L HA -0.247 4.093 4.340 0.001 0.000 0.208 21 L C 2.435 179.378 176.870 0.122 0.000 1.077 21 L CA 1.823 56.720 54.840 0.095 0.000 0.747 21 L CB -0.810 41.331 42.059 0.136 0.000 0.896 21 L HN 0.534 nan 8.230 nan 0.000 0.432 22 W N 0.791 122.094 121.300 0.005 0.000 2.363 22 W HA -0.191 4.469 4.660 0.001 0.000 0.296 22 W C 2.400 178.938 176.519 0.032 0.000 1.212 22 W CA 1.523 58.874 57.345 0.009 0.000 1.260 22 W CB -0.042 29.426 29.460 0.013 0.000 1.131 22 W HN 0.081 nan 8.180 nan 0.000 0.530 23 A N 0.208 123.142 122.820 0.189 0.000 2.014 23 A HA -0.097 4.223 4.320 0.001 0.000 0.218 23 A C 2.000 179.588 177.584 0.007 0.000 1.163 23 A CA 1.378 53.466 52.037 0.086 0.000 0.652 23 A CB -0.910 18.242 19.000 0.253 0.000 0.808 23 A HN 0.403 nan 8.150 nan 0.000 0.449 24 L N -0.704 120.498 121.223 -0.035 0.000 2.191 24 L HA -0.148 4.193 4.340 0.001 0.000 0.212 24 L C 1.582 178.382 176.870 -0.117 0.000 1.103 24 L CA 1.641 56.449 54.840 -0.052 0.000 0.769 24 L CB -0.148 41.885 42.059 -0.044 0.000 0.908 24 L HN 0.473 nan 8.230 nan 0.000 0.438 25 K N -2.172 118.096 120.400 -0.220 0.000 2.514 25 K HA 0.167 4.487 4.320 0.001 0.000 0.207 25 K C 0.858 177.196 176.600 -0.437 0.000 1.035 25 K CA 0.086 56.217 56.287 -0.261 0.000 1.113 25 K CB 0.345 32.723 32.500 -0.202 0.000 0.846 25 K HN -0.055 nan 8.250 nan 0.000 0.491 26 E N -0.058 119.767 120.200 -0.624 0.000 2.391 26 E HA 0.267 4.618 4.350 0.001 0.000 0.206 26 E C -0.555 175.362 176.600 -1.138 0.000 0.851 26 E CA 0.388 56.157 56.400 -1.052 0.000 1.059 26 E CB 0.389 29.045 29.700 -1.741 0.000 1.065 26 E HN 0.247 nan 8.360 nan 0.000 0.512 27 F N 0.403 120.165 119.950 -0.313 0.000 2.593 27 F HA 0.343 4.870 4.527 0.001 0.000 0.320 27 F C 1.492 177.215 175.800 -0.129 0.000 1.060 27 F CA -0.912 56.976 58.000 -0.187 0.000 0.940 27 F CB 1.120 40.034 39.000 -0.143 0.000 1.268 27 F HN -0.346 nan 8.300 nan 0.000 0.475 28 E N 0.152 120.410 120.200 0.097 0.000 2.033 28 E HA -0.027 4.324 4.350 0.001 0.000 0.189 28 E C -0.141 176.489 176.600 0.049 0.000 0.979 28 E CA 0.877 57.299 56.400 0.038 0.000 0.802 28 E CB -0.059 29.654 29.700 0.022 0.000 0.763 28 E HN 0.610 nan 8.360 nan 0.000 0.449 29 E N 1.184 121.426 120.200 0.069 0.000 2.167 29 E HA 0.330 4.680 4.350 0.001 0.000 0.284 29 E C -1.035 175.582 176.600 0.028 0.000 1.016 29 E CA -0.240 56.184 56.400 0.040 0.000 0.817 29 E CB 1.722 31.441 29.700 0.032 0.000 1.080 29 E HN -0.175 nan 8.360 nan 0.000 0.397 30 V N 3.950 123.868 119.914 0.008 0.000 2.588 30 V HA 0.340 4.461 4.120 0.001 0.000 0.304 30 V C -0.301 175.783 176.094 -0.017 0.000 1.042 30 V CA -0.661 61.627 62.300 -0.021 0.000 0.877 30 V CB 1.991 33.805 31.823 -0.016 0.000 0.996 30 V HN 0.674 nan 8.190 nan 0.000 0.425 31 E N 1.391 121.578 120.200 -0.021 0.000 2.392 31 E HA 0.769 5.120 4.350 0.001 0.000 0.269 31 E C -0.919 175.683 176.600 0.003 0.000 0.924 31 E CA -0.727 55.687 56.400 0.023 0.000 0.784 31 E CB 2.735 32.486 29.700 0.085 0.000 1.292 31 E HN 0.823 nan 8.360 nan 0.000 0.447 32 T N -2.231 112.358 114.554 0.059 0.000 2.906 32 T HA 0.678 5.029 4.350 0.001 0.000 0.295 32 T C -0.648 174.089 174.700 0.061 0.000 1.061 32 T CA -0.830 61.295 62.100 0.042 0.000 1.000 32 T CB 1.170 70.070 68.868 0.054 0.000 1.103 32 T HN 0.240 nan 8.240 nan 0.000 0.486 33 V N -0.093 119.785 119.914 -0.060 0.000 2.540 33 V HA 0.832 4.952 4.120 0.001 0.000 0.302 33 V C -0.316 175.556 176.094 -0.369 0.000 1.035 33 V CA -0.720 61.437 62.300 -0.239 0.000 0.873 33 V CB 1.405 32.966 31.823 -0.436 0.000 0.992 33 V HN 1.098 nan 8.190 nan 0.000 0.428 34 T N 4.779 119.095 114.554 -0.397 0.000 2.841 34 T HA 0.692 5.042 4.350 0.001 0.000 0.285 34 T C -0.914 173.491 174.700 -0.492 0.000 0.991 34 T CA -0.060 61.806 62.100 -0.391 0.000 0.966 34 T CB 1.034 69.799 68.868 -0.172 0.000 0.962 34 T HN 0.435 nan 8.240 nan 0.000 0.438 35 F N 4.100 123.866 119.950 -0.306 0.000 2.408 35 F HA 0.552 5.079 4.527 0.001 0.000 0.344 35 F C 0.938 176.488 175.800 -0.417 0.000 1.112 35 F CA -0.606 57.129 58.000 -0.442 0.000 1.096 35 F CB 0.792 39.424 39.000 -0.614 0.000 1.129 35 F HN 0.738 nan 8.300 nan 0.000 0.486 36 H N -0.173 118.730 119.070 -0.279 0.000 3.476 36 H HA 0.679 5.235 4.556 0.001 0.000 0.317 36 H C -2.124 172.761 175.328 -0.738 0.000 1.674 36 H CA -1.785 54.040 56.048 -0.372 0.000 1.247 36 H CB 0.903 30.578 29.762 -0.145 0.000 1.740 36 H HN 0.392 nan 8.280 nan 0.000 0.667 37 Y N 0.069 120.627 120.300 0.430 0.000 2.359 37 Y HA 0.241 4.791 4.550 0.001 0.000 0.336 37 Y C 0.545 176.555 175.900 0.184 0.000 1.098 37 Y CA -0.229 58.028 58.100 0.261 0.000 1.272 37 Y CB 0.770 39.298 38.460 0.113 0.000 1.112 37 Y HN 1.088 nan 8.280 nan 0.000 0.481 38 N N 1.044 119.929 118.700 0.309 0.000 3.868 38 N HA -0.266 4.475 4.740 0.001 0.000 0.231 38 N C -0.607 174.878 175.510 -0.042 0.000 0.341 38 N CA 2.073 55.205 53.050 0.137 0.000 2.585 38 N CB -0.755 37.803 38.487 0.119 0.000 1.514 38 N HN 0.588 nan 8.380 nan 0.000 0.328 39 Q N 1.967 121.730 119.800 -0.062 0.000 2.323 39 Q HA 0.399 4.740 4.340 0.001 0.000 0.257 39 Q C -0.218 175.477 176.000 -0.507 0.000 1.022 39 Q CA -0.216 55.503 55.803 -0.140 0.000 0.919 39 Q CB 0.615 29.453 28.738 0.166 0.000 1.220 39 Q HN 0.433 nan 8.270 nan 0.000 0.427 40 R N 3.133 123.075 120.500 -0.930 0.000 4.218 40 R HA -0.009 4.332 4.340 0.001 0.000 0.208 40 R C -0.571 175.199 176.300 -0.884 0.000 2.100 40 R CA 0.109 55.662 56.100 -0.912 0.000 1.727 40 R CB -0.860 29.029 30.300 -0.686 0.000 1.186 40 R HN 0.649 nan 8.270 nan 0.000 0.645 41 H N -1.477 117.517 119.070 -0.127 0.000 2.750 41 H HA 0.183 4.739 4.556 0.001 0.000 0.239 41 H C -0.218 175.083 175.328 -0.045 0.000 1.210 41 H CA -0.426 55.581 56.048 -0.067 0.000 0.936 41 H CB 0.537 30.268 29.762 -0.051 0.000 2.074 41 H HN 0.094 nan 8.280 nan 0.000 0.622 42 S N 1.490 117.184 115.700 -0.009 0.000 2.646 42 S HA 0.057 4.528 4.470 0.001 0.000 0.276 42 S C 1.437 176.039 174.600 0.004 0.000 1.222 42 S CA -0.606 57.602 58.200 0.013 0.000 1.014 42 S CB 1.345 64.556 63.200 0.018 0.000 0.991 42 S HN 0.493 nan 8.310 nan 0.000 0.533 43 Q N 1.176 120.980 119.800 0.008 0.000 2.466 43 Q HA 0.053 4.393 4.340 0.001 0.000 0.210 43 Q C 0.122 176.107 176.000 -0.026 0.000 0.961 43 Q CA 0.829 56.629 55.803 -0.005 0.000 0.953 43 Q CB -0.082 28.656 28.738 -0.001 0.000 1.011 43 Q HN 0.683 nan 8.270 nan 0.000 0.516 44 E N 0.655 120.836 120.200 -0.030 0.000 2.110 44 E HA -0.025 4.325 4.350 0.001 0.000 0.193 44 E C 1.860 178.400 176.600 -0.101 0.000 0.950 44 E CA 0.937 57.298 56.400 -0.065 0.000 0.840 44 E CB -0.286 29.393 29.700 -0.035 0.000 0.809 44 E HN 0.140 nan 8.360 nan 0.000 0.465 45 V N 1.016 120.888 119.914 -0.070 0.000 2.626 45 V HA -0.216 3.905 4.120 0.001 0.000 0.252 45 V C 1.788 177.842 176.094 -0.068 0.000 1.067 45 V CA 1.875 64.128 62.300 -0.078 0.000 1.081 45 V CB 0.006 31.788 31.823 -0.068 0.000 0.686 45 V HN 0.131 nan 8.190 nan 0.000 0.468 46 E N 0.110 120.281 120.200 -0.048 0.000 2.028 46 E HA -0.114 4.236 4.350 0.001 0.000 0.191 46 E C 2.124 178.710 176.600 -0.024 0.000 0.988 46 E CA 1.888 58.276 56.400 -0.021 0.000 0.799 46 E CB -0.495 29.203 29.700 -0.003 0.000 0.755 46 E HN 0.491 nan 8.360 nan 0.000 0.447 47 V N 0.971 120.855 119.914 -0.050 0.000 2.392 47 V HA -0.288 3.833 4.120 0.001 0.000 0.249 47 V C 2.255 178.309 176.094 -0.067 0.000 1.059 47 V CA 1.818 64.084 62.300 -0.058 0.000 1.051 47 V CB -1.016 30.750 31.823 -0.095 0.000 0.658 47 V HN 0.360 nan 8.190 nan 0.000 0.455 48 A N 0.251 122.974 122.820 -0.161 0.000 1.845 48 A HA -0.223 4.098 4.320 0.001 0.000 0.215 48 A C 2.287 179.928 177.584 0.095 0.000 1.195 48 A CA 1.946 53.845 52.037 -0.230 0.000 0.616 48 A CB -0.511 18.253 19.000 -0.394 0.000 0.832 48 A HN 0.512 nan 8.150 nan 0.000 0.443 49 K N -0.053 120.374 120.400 0.044 0.000 2.152 49 K HA -0.147 4.174 4.320 0.001 0.000 0.206 49 K C 2.395 179.055 176.600 0.099 0.000 1.048 49 K CA 1.405 57.738 56.287 0.077 0.000 0.933 49 K CB -0.304 32.214 32.500 0.030 0.000 0.721 49 K HN 0.492 nan 8.250 nan 0.000 0.447 50 S N 1.480 117.233 115.700 0.088 0.000 2.335 50 S HA -0.101 4.370 4.470 0.001 0.000 0.216 50 S C 2.040 176.738 174.600 0.163 0.000 1.032 50 S CA 0.820 59.079 58.200 0.100 0.000 1.000 50 S CB -0.222 63.021 63.200 0.072 0.000 0.928 50 S HN 0.212 nan 8.310 nan 0.000 0.434 51 I N 2.073 122.773 120.570 0.215 0.000 2.248 51 I HA -0.219 3.952 4.170 0.001 0.000 0.248 51 I C 2.807 179.100 176.117 0.293 0.000 1.107 51 I CA 1.096 62.591 61.300 0.325 0.000 1.373 51 I CB -0.755 37.476 38.000 0.385 0.000 1.055 51 I HN 0.422 nan 8.210 nan 0.000 0.418 52 A N 0.639 123.627 122.820 0.279 0.000 1.834 52 A HA -0.283 4.038 4.320 0.001 0.000 0.216 52 A C 2.345 179.987 177.584 0.097 0.000 1.203 52 A CA 1.948 54.076 52.037 0.152 0.000 0.621 52 A CB -0.859 18.244 19.000 0.171 0.000 0.841 52 A HN 0.396 nan 8.150 nan 0.000 0.446 53 E N 0.051 120.306 120.200 0.092 0.000 2.086 53 E HA -0.275 4.075 4.350 0.001 0.000 0.205 53 E C 2.041 178.676 176.600 0.058 0.000 1.027 53 E CA 1.839 58.275 56.400 0.060 0.000 0.830 53 E CB -0.311 29.423 29.700 0.058 0.000 0.751 53 E HN 0.486 nan 8.360 nan 0.000 0.456 54 K N -0.057 120.401 120.400 0.096 0.000 2.032 54 K HA -0.202 4.118 4.320 0.001 0.000 0.218 54 K C 1.686 178.293 176.600 0.010 0.000 1.054 54 K CA 1.635 57.971 56.287 0.081 0.000 0.941 54 K CB -0.541 32.075 32.500 0.195 0.000 0.720 54 K HN 0.199 nan 8.250 nan 0.000 0.449 55 L N -1.732 119.502 121.223 0.018 0.000 3.048 55 L HA 0.428 4.769 4.340 0.001 0.000 0.234 55 L C 0.666 177.520 176.870 -0.027 0.000 1.318 55 L CA 0.037 54.852 54.840 -0.042 0.000 1.109 55 L CB 0.401 42.416 42.059 -0.074 0.000 1.480 55 L HN 0.360 nan 8.230 nan 0.000 0.495 56 G N 0.421 109.213 108.800 -0.014 0.000 2.591 56 G HA2 -0.204 3.757 3.960 0.001 0.000 0.298 56 G HA3 -0.204 3.757 3.960 0.001 0.000 0.298 56 G C 0.321 175.215 174.900 -0.010 0.000 1.195 56 G CA 1.609 46.700 45.100 -0.014 0.000 0.989 56 G HN 2.045 nan 8.290 nan 0.000 0.551 57 V N -2.902 117.001 119.914 -0.017 0.000 3.914 57 V HA -0.156 3.965 4.120 0.001 0.000 0.523 57 V C 0.596 176.688 176.094 -0.003 0.000 0.683 57 V CA 1.797 64.088 62.300 -0.016 0.000 2.047 57 V CB -1.439 30.358 31.823 -0.043 0.000 2.437 57 V HN 1.236 nan 8.190 nan 0.000 0.515 58 K N 3.333 123.734 120.400 0.002 0.000 2.285 58 K HA 0.308 4.628 4.320 0.001 0.000 0.255 58 K C 0.467 177.078 176.600 0.018 0.000 1.000 58 K CA 0.499 56.774 56.287 -0.021 0.000 0.887 58 K CB 0.191 32.659 32.500 -0.054 0.000 0.997 58 K HN 1.038 nan 8.250 nan 0.000 0.510 59 N N 0.934 119.620 118.700 -0.022 0.000 2.653 59 N HA 0.062 4.802 4.740 0.001 0.000 0.261 59 N C -1.277 174.238 175.510 0.008 0.000 1.216 59 N CA -0.262 52.821 53.050 0.055 0.000 0.784 59 N CB 0.458 38.992 38.487 0.080 0.000 1.327 59 N HN 0.478 nan 8.380 nan 0.000 0.539 60 H N 2.023 121.073 119.070 -0.033 0.000 2.679 60 H HA 0.315 4.871 4.556 0.001 0.000 0.369 60 H C -0.203 175.078 175.328 -0.078 0.000 1.178 60 H CA -0.145 55.877 56.048 -0.044 0.000 1.419 60 H CB 1.605 31.336 29.762 -0.052 0.000 1.458 60 H HN 0.286 nan 8.280 nan 0.000 0.605 61 L N 2.453 123.714 121.223 0.063 0.000 2.386 61 L HA 0.263 4.604 4.340 0.001 0.000 0.271 61 L C -1.032 175.792 176.870 -0.075 0.000 0.993 61 L CA -0.907 53.924 54.840 -0.015 0.000 0.819 61 L CB 1.975 44.110 42.059 0.126 0.000 1.294 61 L HN 0.232 nan 8.230 nan 0.000 0.414 62 L N 2.347 123.431 121.223 -0.232 0.000 2.356 62 L HA 0.352 4.692 4.340 0.001 0.000 0.277 62 L C -0.461 176.156 176.870 -0.422 0.000 0.996 62 L CA -0.350 54.421 54.840 -0.115 0.000 0.822 62 L CB 1.591 43.777 42.059 0.211 0.000 1.256 62 L HN 0.482 nan 8.230 nan 0.000 0.413 63 D N 4.138 124.341 120.400 -0.327 0.000 2.402 63 D HA 0.122 4.763 4.640 0.001 0.000 0.235 63 D C 0.673 176.867 176.300 -0.176 0.000 1.226 63 D CA -0.164 53.641 54.000 -0.326 0.000 0.918 63 D CB 0.765 41.578 40.800 0.022 0.000 1.043 63 D HN 0.201 nan 8.370 nan 0.000 0.506 64 M N 2.104 121.511 119.600 -0.322 0.000 2.530 64 M HA -0.002 4.478 4.480 0.001 0.000 0.231 64 M C 1.775 178.077 176.300 0.004 0.000 1.180 64 M CA 0.039 55.183 55.300 -0.259 0.000 0.985 64 M CB -1.051 31.345 32.600 -0.339 0.000 1.623 64 M HN 0.290 nan 8.290 nan 0.000 0.475 65 S N 0.696 116.482 115.700 0.144 0.000 2.370 65 S HA -0.160 4.311 4.470 0.001 0.000 0.226 65 S C 1.798 176.501 174.600 0.173 0.000 1.033 65 S CA 0.933 59.362 58.200 0.382 0.000 1.011 65 S CB -0.904 62.463 63.200 0.278 0.000 0.852 65 S HN 0.664 nan 8.310 nan 0.000 0.457 66 L N 0.490 121.764 121.223 0.084 0.000 2.551 66 L HA 0.089 4.430 4.340 0.001 0.000 0.230 66 L C 2.017 178.883 176.870 -0.007 0.000 1.163 66 L CA 0.788 55.649 54.840 0.036 0.000 0.826 66 L CB -0.279 41.802 42.059 0.036 0.000 0.943 66 L HN 0.316 nan 8.230 nan 0.000 0.452 67 L N 0.107 121.318 121.223 -0.020 0.000 2.465 67 L HA -0.059 4.282 4.340 0.001 0.000 0.224 67 L C 1.795 178.610 176.870 -0.092 0.000 1.145 67 L CA 1.196 55.977 54.840 -0.098 0.000 0.834 67 L CB -0.676 41.284 42.059 -0.164 0.000 0.944 67 L HN 0.331 nan 8.230 nan 0.000 0.451 68 N N -0.648 118.022 118.700 -0.049 0.000 2.461 68 N HA -0.074 4.667 4.740 0.001 0.000 0.188 68 N C 1.335 176.800 175.510 -0.074 0.000 1.134 68 N CA 0.312 53.313 53.050 -0.080 0.000 0.878 68 N CB 0.127 38.567 38.487 -0.078 0.000 0.972 68 N HN 0.593 nan 8.380 nan 0.000 0.456 69 Q N 0.296 120.060 119.800 -0.060 0.000 2.226 69 Q HA 0.005 4.345 4.340 0.001 0.000 0.204 69 Q C 1.577 177.534 176.000 -0.072 0.000 0.975 69 Q CA 0.818 56.590 55.803 -0.052 0.000 0.866 69 Q CB 0.036 28.750 28.738 -0.039 0.000 0.915 69 Q HN 0.395 nan 8.270 nan 0.000 0.440 70 L N -0.019 121.143 121.223 -0.102 0.000 2.558 70 L HA 0.169 4.510 4.340 0.001 0.000 0.225 70 L C 0.840 177.615 176.870 -0.157 0.000 1.128 70 L CA -0.622 54.139 54.840 -0.131 0.000 0.868 70 L CB -0.171 41.789 42.059 -0.165 0.000 1.006 70 L HN 0.010 nan 8.230 nan 0.000 0.454 71 A N 0.663 123.399 122.820 -0.141 0.000 2.498 71 A HA 0.220 4.541 4.320 0.001 0.000 0.239 71 A C -1.506 176.024 177.584 -0.091 0.000 1.068 71 A CA -0.982 50.973 52.037 -0.137 0.000 0.766 71 A CB 0.042 18.979 19.000 -0.105 0.000 1.003 71 A HN -0.034 nan 8.150 nan 0.000 0.497 72 P HA -0.304 nan 4.420 nan 0.000 0.217 72 P C 1.347 178.633 177.300 -0.023 0.000 0.848 72 P CA 1.918 65.003 63.100 -0.026 0.000 1.049 72 P CB -0.199 31.518 31.700 0.029 0.000 0.690 73 N N -0.026 118.667 118.700 -0.012 0.000 2.405 73 N HA -0.188 4.553 4.740 0.001 0.000 0.189 73 N C 1.266 176.763 175.510 -0.021 0.000 1.021 73 N CA 1.952 54.994 53.050 -0.014 0.000 0.891 73 N CB -1.066 37.414 38.487 -0.011 0.000 0.955 73 N HN 0.172 nan 8.380 nan 0.000 0.443 74 A N 0.269 123.071 122.820 -0.030 0.000 2.235 74 A HA 0.195 4.516 4.320 0.001 0.000 0.208 74 A C 1.830 179.395 177.584 -0.031 0.000 1.172 74 A CA -0.067 51.950 52.037 -0.032 0.000 0.786 74 A CB -0.378 18.596 19.000 -0.042 0.000 0.804 74 A HN 0.292 nan 8.150 nan 0.000 0.479 75 L N 0.871 122.076 121.223 -0.030 0.000 2.688 75 L HA 0.170 4.511 4.340 0.001 0.000 0.234 75 L C 0.338 177.196 176.870 -0.020 0.000 1.192 75 L CA 0.287 55.110 54.840 -0.028 0.000 0.984 75 L CB -0.442 41.598 42.059 -0.031 0.000 1.232 75 L HN 0.526 nan 8.230 nan 0.000 0.465 92 T N -1.018 113.588 114.554 0.085 0.000 3.403 92 T HA 0.393 4.743 4.350 0.001 0.000 0.308 92 T C 0.021 174.748 174.700 0.045 0.000 0.952 92 T CA -0.501 61.615 62.100 0.027 0.000 0.970 92 T CB -0.607 68.243 68.868 -0.030 0.000 1.189 92 T HN 0.367 nan 8.240 nan 0.000 0.528 93 F N 1.431 121.323 119.950 -0.097 0.000 2.377 93 F HA 0.825 5.353 4.527 0.001 0.000 0.328 93 F C -0.956 174.778 175.800 -0.110 0.000 1.094 93 F CA -1.335 56.599 58.000 -0.111 0.000 1.093 93 F CB 1.263 40.202 39.000 -0.101 0.000 1.214 93 F HN -0.128 nan 8.300 nan 0.000 0.518 94 V N 4.896 124.424 119.914 -0.644 0.000 2.334 94 V HA 0.331 4.451 4.120 0.001 0.000 0.281 94 V C -2.008 173.610 176.094 -0.794 0.000 1.016 94 V CA -1.905 59.953 62.300 -0.736 0.000 0.832 94 V CB 1.035 32.606 31.823 -0.420 0.000 0.999 94 V HN 0.692 nan 8.190 nan 0.000 0.439 95 P HA 0.113 nan 4.420 nan 0.000 0.268 95 P C 0.685 177.829 177.300 -0.260 0.000 1.205 95 P CA 0.743 63.601 63.100 -0.403 0.000 0.771 95 P CB 0.871 32.416 31.700 -0.258 0.000 0.858 96 G N 3.735 112.433 108.800 -0.171 0.000 2.386 96 G HA2 -0.297 3.663 3.960 0.001 0.000 0.295 96 G HA3 -0.297 3.663 3.960 0.001 0.000 0.295 96 G C 0.982 175.700 174.900 -0.304 0.000 0.979 96 G CA 0.593 45.538 45.100 -0.258 0.000 1.193 96 G HN 0.809 nan 8.290 nan 0.000 0.508 97 R N -0.761 119.538 120.500 -0.335 0.000 2.240 97 R HA 0.077 4.417 4.340 0.001 0.000 0.203 97 R C 1.855 177.824 176.300 -0.553 0.000 1.011 97 R CA 0.686 56.478 56.100 -0.513 0.000 1.007 97 R CB -0.201 29.721 30.300 -0.631 0.000 0.911 97 R HN 0.272 nan 8.270 nan 0.000 0.468 98 N N 1.666 120.218 118.700 -0.245 0.000 2.205 98 N HA -0.159 4.581 4.740 0.001 0.000 0.186 98 N C 1.684 177.269 175.510 0.126 0.000 1.015 98 N CA 0.962 54.038 53.050 0.042 0.000 0.862 98 N CB -0.136 38.441 38.487 0.151 0.000 0.986 98 N HN 0.284 nan 8.380 nan 0.000 0.429 99 L N 0.456 121.714 121.223 0.059 0.000 2.012 99 L HA -0.195 4.146 4.340 0.001 0.000 0.210 99 L C 1.910 178.820 176.870 0.067 0.000 1.073 99 L CA 1.203 56.185 54.840 0.237 0.000 0.748 99 L CB -0.224 41.893 42.059 0.097 0.000 0.891 99 L HN -0.046 nan 8.230 nan 0.000 0.431 100 V N -0.432 119.391 119.914 -0.152 0.000 2.343 100 V HA -0.297 3.823 4.120 0.001 0.000 0.247 100 V C 2.297 178.272 176.094 -0.199 0.000 1.051 100 V CA 1.794 63.953 62.300 -0.235 0.000 1.036 100 V CB -0.730 30.759 31.823 -0.556 0.000 0.654 100 V HN 0.289 nan 8.190 nan 0.000 0.451 101 F N -0.019 119.767 119.950 -0.273 0.000 2.134 101 F HA -0.107 4.421 4.527 0.001 0.000 0.299 101 F C 2.157 177.989 175.800 0.054 0.000 1.097 101 F CA 1.062 58.848 58.000 -0.357 0.000 1.264 101 F CB -1.014 37.800 39.000 -0.310 0.000 1.001 101 F HN 0.062 nan 8.300 nan 0.000 0.479 102 L N -1.381 120.010 121.223 0.279 0.000 2.093 102 L HA -0.174 4.167 4.340 0.001 0.000 0.208 102 L C 2.479 179.441 176.870 0.153 0.000 1.085 102 L CA 1.013 55.973 54.840 0.200 0.000 0.755 102 L CB -0.872 41.269 42.059 0.138 0.000 0.904 102 L HN 0.038 nan 8.230 nan 0.000 0.435 103 S N -0.171 115.634 115.700 0.176 0.000 2.359 103 S HA -0.163 4.307 4.470 0.001 0.000 0.224 103 S C 1.840 176.553 174.600 0.187 0.000 1.035 103 S CA 1.580 59.873 58.200 0.154 0.000 1.018 103 S CB -0.350 62.971 63.200 0.202 0.000 0.876 103 S HN 0.274 nan 8.310 nan 0.000 0.448 104 F N 1.415 121.392 119.950 0.045 0.000 2.146 104 F HA -0.055 4.472 4.527 0.000 0.000 0.298 104 F C 2.595 178.463 175.800 0.114 0.000 1.096 104 F CA 0.620 58.678 58.000 0.097 0.000 1.275 104 F CB -0.387 38.720 39.000 0.177 0.000 1.008 104 F HN 0.189 nan 8.300 nan 0.000 0.480 105 A N -0.754 122.285 122.820 0.365 0.000 1.978 105 A HA -0.179 4.142 4.320 0.001 0.000 0.220 105 A C 2.250 179.803 177.584 -0.052 0.000 1.170 105 A CA 2.090 54.219 52.037 0.154 0.000 0.636 105 A CB -0.863 18.233 19.000 0.160 0.000 0.810 105 A HN 0.320 nan 8.150 nan 0.000 0.448 106 S N -0.547 115.082 115.700 -0.117 0.000 2.414 106 S HA 0.039 4.510 4.470 0.001 0.000 0.227 106 S C 1.727 176.158 174.600 -0.283 0.000 1.022 106 S CA 1.007 58.973 58.200 -0.391 0.000 0.958 106 S CB -0.331 62.624 63.200 -0.410 0.000 0.797 106 S HN 0.566 nan 8.310 nan 0.000 0.493 107 I N 1.438 121.920 120.570 -0.148 0.000 2.353 107 I HA -0.099 4.072 4.170 0.001 0.000 0.248 107 I C 2.336 178.431 176.117 -0.036 0.000 1.119 107 I CA 0.705 61.929 61.300 -0.127 0.000 1.417 107 I CB -0.246 37.609 38.000 -0.242 0.000 1.078 107 I HN 0.283 nan 8.210 nan 0.000 0.421 108 L N 1.468 122.657 121.223 -0.057 0.000 1.994 108 L HA -0.193 4.147 4.340 0.001 0.000 0.208 108 L C 2.750 179.586 176.870 -0.056 0.000 1.071 108 L CA 2.404 57.206 54.840 -0.064 0.000 0.745 108 L CB -1.007 40.992 42.059 -0.101 0.000 0.892 108 L HN 0.228 nan 8.230 nan 0.000 0.431 109 A N -0.498 122.269 122.820 -0.088 0.000 1.873 109 A HA -0.354 3.967 4.320 0.001 0.000 0.218 109 A C 2.213 179.864 177.584 0.111 0.000 1.193 109 A CA 2.111 54.113 52.037 -0.059 0.000 0.629 109 A CB -1.404 17.480 19.000 -0.194 0.000 0.826 109 A HN 0.652 nan 8.150 nan 0.000 0.447 110 Y N 0.602 120.943 120.300 0.069 0.000 2.102 110 Y HA -0.313 4.238 4.550 0.001 0.000 0.280 110 Y C 2.634 178.583 175.900 0.082 0.000 1.178 110 Y CA 2.526 60.758 58.100 0.220 0.000 1.146 110 Y CB -0.277 38.326 38.460 0.238 0.000 0.968 110 Y HN 0.373 nan 8.280 nan 0.000 0.504 111 Q N 0.351 120.346 119.800 0.325 0.000 2.050 111 Q HA -0.140 4.200 4.340 0.001 0.000 0.202 111 Q C 2.273 178.306 176.000 0.056 0.000 0.980 111 Q CA 2.033 57.949 55.803 0.189 0.000 0.840 111 Q CB -0.732 28.085 28.738 0.132 0.000 0.898 111 Q HN 0.845 nan 8.270 nan 0.000 0.424 112 I N -2.390 118.194 120.570 0.023 0.000 3.680 112 I HA 0.305 4.476 4.170 0.001 0.000 0.306 112 I C 0.531 176.642 176.117 -0.009 0.000 1.260 112 I CA 0.443 61.746 61.300 0.006 0.000 1.201 112 I CB -0.723 37.262 38.000 -0.025 0.000 1.009 112 I HN 0.137 nan 8.210 nan 0.000 0.467 113 G N 1.923 110.705 108.800 -0.031 0.000 2.372 113 G HA2 -0.091 3.870 3.960 0.001 0.000 0.297 113 G HA3 -0.091 3.870 3.960 0.001 0.000 0.297 113 G C 0.033 174.919 174.900 -0.024 0.000 1.005 113 G CA 0.223 45.288 45.100 -0.058 0.000 1.173 113 G HN 1.036 nan 8.290 nan 0.000 0.511 114 A N 0.389 123.220 122.820 0.019 0.000 2.365 114 A HA 0.884 5.205 4.320 0.001 0.000 0.318 114 A C 0.905 178.533 177.584 0.074 0.000 1.091 114 A CA 0.043 52.085 52.037 0.009 0.000 0.763 114 A CB 1.304 20.292 19.000 -0.020 0.000 1.248 114 A HN 0.488 nan 8.150 nan 0.000 0.442 115 R N 0.202 120.655 120.500 -0.078 0.000 2.146 115 R HA 0.061 4.402 4.340 0.001 0.000 0.206 115 R C -0.364 175.840 176.300 -0.160 0.000 1.049 115 R CA 0.399 56.410 56.100 -0.149 0.000 1.029 115 R CB 0.009 30.030 30.300 -0.466 0.000 0.949 115 R HN 0.850 nan 8.270 nan 0.000 0.471 116 H N 0.515 119.650 119.070 0.110 0.000 2.489 116 H HA 0.285 4.842 4.556 0.001 0.000 0.322 116 H C -0.422 174.898 175.328 -0.014 0.000 1.091 116 H CA -0.241 55.858 56.048 0.084 0.000 1.291 116 H CB 1.295 30.939 29.762 -0.197 0.000 1.436 116 H HN 0.085 nan 8.280 nan 0.000 0.480 117 I N 5.007 125.687 120.570 0.183 0.000 2.411 117 I HA 0.164 4.334 4.170 0.001 0.000 0.284 117 I C -0.329 175.876 176.117 0.146 0.000 1.012 117 I CA -0.619 60.720 61.300 0.065 0.000 1.119 117 I CB 0.986 38.975 38.000 -0.018 0.000 1.261 117 I HN 0.247 nan 8.210 nan 0.000 0.448 118 I N 5.029 125.662 120.570 0.105 0.000 2.428 118 I HA 0.476 4.647 4.170 0.001 0.000 0.296 118 I C 0.386 176.557 176.117 0.090 0.000 0.985 118 I CA -0.001 61.391 61.300 0.153 0.000 1.260 118 I CB 1.903 40.021 38.000 0.197 0.000 1.389 118 I HN 0.447 nan 8.210 nan 0.000 0.484 119 T N 2.702 117.297 114.554 0.068 0.000 2.956 119 T HA 0.499 4.850 4.350 0.001 0.000 0.312 119 T C 0.742 175.444 174.700 0.004 0.000 1.151 119 T CA -0.372 61.756 62.100 0.048 0.000 1.024 119 T CB 1.292 70.197 68.868 0.061 0.000 1.140 119 T HN 0.740 nan 8.240 nan 0.000 0.473 120 G N 1.993 110.798 108.800 0.009 0.000 2.813 120 G HA2 0.218 4.179 3.960 0.001 0.000 0.209 120 G HA3 0.218 4.179 3.960 0.001 0.000 0.209 120 G C 0.768 175.643 174.900 -0.043 0.000 1.150 120 G CA 0.574 45.657 45.100 -0.028 0.000 0.785 120 G HN 1.121 nan 8.290 nan 0.000 0.535 121 V N -0.073 119.833 119.914 -0.013 0.000 2.720 121 V HA 0.386 4.506 4.120 0.001 0.000 0.307 121 V C 0.649 176.695 176.094 -0.080 0.000 1.071 121 V CA -1.232 61.060 62.300 -0.013 0.000 1.199 121 V CB -0.506 31.343 31.823 0.042 0.000 0.900 121 V HN 0.523 nan 8.190 nan 0.000 0.494 122 C N 2.723 121.972 119.300 -0.085 0.000 3.307 122 C HA 1.014 5.475 4.460 0.001 0.000 0.350 122 C C -0.437 174.473 174.990 -0.134 0.000 1.549 122 C CA -0.069 58.853 59.018 -0.160 0.000 1.396 122 C CB 1.570 29.226 27.740 -0.140 0.000 1.970 122 C HN 1.392 nan 8.230 nan 0.000 0.441 129 Y N 1.263 121.560 120.300 -0.004 0.000 2.419 129 Y HA 0.432 4.982 4.550 0.001 0.000 0.328 129 Y C -0.862 175.018 175.900 -0.033 0.000 1.162 129 Y CA -2.050 56.039 58.100 -0.018 0.000 1.174 129 Y CB 1.694 40.143 38.460 -0.018 0.000 1.228 129 Y HN -0.113 nan 8.280 nan 0.000 0.473 130 P HA -0.237 nan 4.420 nan 0.000 0.216 130 P C 0.492 177.746 177.300 -0.077 0.000 1.154 130 P CA 2.054 65.159 63.100 0.008 0.000 0.865 130 P CB 0.142 31.831 31.700 -0.017 0.000 0.789 131 D N -1.181 119.087 120.400 -0.220 0.000 2.346 131 D HA -0.018 4.622 4.640 0.001 0.000 0.248 131 D C 0.719 176.957 176.300 -0.103 0.000 1.173 131 D CA -0.144 53.492 54.000 -0.606 0.000 0.878 131 D CB -1.109 39.215 40.800 -0.792 0.000 0.919 131 D HN 0.151 nan 8.370 nan 0.000 0.513 132 C N -0.183 119.160 119.300 0.072 0.000 3.491 132 C HA 0.280 4.741 4.460 0.001 0.000 0.298 132 C C 0.861 175.918 174.990 0.112 0.000 1.424 132 C CA -0.545 58.547 59.018 0.122 0.000 1.772 132 C CB -0.394 27.405 27.740 0.099 0.000 2.447 132 C HN 0.181 nan 8.230 nan 0.000 0.670 133 R N 1.504 122.095 120.500 0.151 0.000 2.490 133 R HA 0.164 4.505 4.340 0.001 0.000 0.280 133 R C 0.969 177.333 176.300 0.107 0.000 1.077 133 R CA 0.086 56.254 56.100 0.114 0.000 1.065 133 R CB 0.485 30.868 30.300 0.138 0.000 1.003 133 R HN 0.220 nan 8.270 nan 0.000 0.470 134 D N 1.717 122.122 120.400 0.007 0.000 2.133 134 D HA -0.231 4.409 4.640 0.001 0.000 0.195 134 D C 1.338 177.679 176.300 0.069 0.000 0.997 134 D CA 1.618 55.614 54.000 -0.007 0.000 0.840 134 D CB 0.291 41.122 40.800 0.052 0.000 0.947 134 D HN 0.648 nan 8.370 nan 0.000 0.452 135 E N -1.272 119.000 120.200 0.120 0.000 2.049 135 E HA -0.212 4.138 4.350 0.001 0.000 0.198 135 E C 1.896 178.552 176.600 0.093 0.000 1.007 135 E CA 1.068 57.536 56.400 0.113 0.000 0.809 135 E CB -0.299 29.481 29.700 0.133 0.000 0.749 135 E HN 0.393 nan 8.360 nan 0.000 0.450 136 F N 1.053 121.022 119.950 0.033 0.000 2.069 136 F HA -0.229 4.298 4.527 0.001 0.000 0.298 136 F C 2.063 177.876 175.800 0.022 0.000 1.113 136 F CA 1.419 59.434 58.000 0.026 0.000 1.214 136 F CB -0.743 38.271 39.000 0.024 0.000 0.978 136 F HN -0.140 nan 8.300 nan 0.000 0.474 137 V N 1.175 120.860 119.914 -0.382 0.000 2.282 137 V HA -0.371 3.749 4.120 0.001 0.000 0.249 137 V C 2.475 178.372 176.094 -0.328 0.000 1.057 137 V CA 2.494 64.527 62.300 -0.446 0.000 1.032 137 V CB -0.940 30.794 31.823 -0.148 0.000 0.645 137 V HN 0.336 nan 8.190 nan 0.000 0.447 138 K N 0.099 120.398 120.400 -0.168 0.000 2.026 138 K HA -0.173 4.148 4.320 0.001 0.000 0.208 138 K C 2.526 179.060 176.600 -0.109 0.000 1.048 138 K CA 1.712 57.943 56.287 -0.093 0.000 0.929 138 K CB -0.478 32.013 32.500 -0.015 0.000 0.713 138 K HN 0.435 nan 8.250 nan 0.000 0.439 139 S N 0.779 116.409 115.700 -0.118 0.000 2.399 139 S HA -0.203 4.268 4.470 0.001 0.000 0.231 139 S C 2.217 176.734 174.600 -0.139 0.000 1.022 139 S CA 1.336 59.486 58.200 -0.084 0.000 0.983 139 S CB -0.463 62.721 63.200 -0.027 0.000 0.803 139 S HN 0.473 nan 8.310 nan 0.000 0.480 140 C N 1.559 120.667 119.300 -0.320 0.000 2.429 140 C HA -0.014 4.447 4.460 0.001 0.000 0.277 140 C C 2.585 177.482 174.990 -0.156 0.000 1.262 140 C CA 1.350 60.171 59.018 -0.329 0.000 1.733 140 C CB -2.143 25.171 27.740 -0.711 0.000 2.010 140 C HN 0.847 nan 8.230 nan 0.000 0.483 141 N N -0.482 118.135 118.700 -0.138 0.000 2.149 141 N HA -0.136 4.604 4.740 0.001 0.000 0.188 141 N C 1.586 177.103 175.510 0.012 0.000 1.019 141 N CA 1.637 54.662 53.050 -0.041 0.000 0.857 141 N CB 0.087 38.552 38.487 -0.037 0.000 0.997 141 N HN 0.391 nan 8.380 nan 0.000 0.426 142 V N 0.300 120.209 119.914 -0.009 0.000 2.358 142 V HA -0.188 3.933 4.120 0.001 0.000 0.246 142 V C 2.190 178.299 176.094 0.026 0.000 1.047 142 V CA 1.875 64.183 62.300 0.014 0.000 1.035 142 V CB -0.847 30.979 31.823 0.004 0.000 0.658 142 V HN 0.429 nan 8.190 nan 0.000 0.452 143 T N 1.029 115.589 114.554 0.009 0.000 2.720 143 T HA -0.189 4.162 4.350 0.001 0.000 0.268 143 T C 1.961 176.687 174.700 0.044 0.000 1.037 143 T CA 1.975 64.087 62.100 0.020 0.000 1.144 143 T CB -0.398 68.476 68.868 0.011 0.000 0.864 143 T HN 0.513 nan 8.240 nan 0.000 0.444 144 V N 1.246 121.194 119.914 0.058 0.000 2.358 144 V HA -0.135 3.986 4.120 0.001 0.000 0.246 144 V C 2.098 178.329 176.094 0.229 0.000 1.047 144 V CA 1.735 64.102 62.300 0.112 0.000 1.035 144 V CB -1.053 30.810 31.823 0.068 0.000 0.658 144 V HN 0.240 nan 8.190 nan 0.000 0.452 145 N N 1.045 119.878 118.700 0.222 0.000 2.104 145 N HA -0.072 4.668 4.740 0.001 0.000 0.190 145 N C 1.725 177.283 175.510 0.080 0.000 1.024 145 N CA 1.926 55.073 53.050 0.161 0.000 0.853 145 N CB -0.600 37.938 38.487 0.085 0.000 1.008 145 N HN 0.496 nan 8.380 nan 0.000 0.424 146 L N -0.318 120.942 121.223 0.063 0.000 2.217 146 L HA 0.039 4.379 4.340 0.001 0.000 0.211 146 L C 2.096 178.988 176.870 0.036 0.000 1.107 146 L CA 0.693 55.555 54.840 0.036 0.000 0.783 146 L CB -0.327 41.748 42.059 0.027 0.000 0.919 146 L HN 0.177 nan 8.230 nan 0.000 0.442 147 A N -0.567 122.283 122.820 0.049 0.000 2.016 147 A HA -0.031 4.289 4.320 0.001 0.000 0.217 147 A C 1.847 179.444 177.584 0.022 0.000 1.162 147 A CA 1.080 53.133 52.037 0.027 0.000 0.662 147 A CB -0.105 18.907 19.000 0.020 0.000 0.812 147 A HN 0.428 nan 8.150 nan 0.000 0.450 148 M N -1.188 118.458 119.600 0.077 0.000 2.603 148 M HA 0.202 4.682 4.480 0.001 0.000 0.380 148 M C -0.611 175.758 176.300 0.116 0.000 1.158 148 M CA -0.082 55.268 55.300 0.084 0.000 0.921 148 M CB 0.494 33.189 32.600 0.158 0.000 1.417 148 M HN 0.298 nan 8.290 nan 0.000 0.523 149 E N 2.264 122.493 120.200 0.049 0.000 2.149 149 E HA -0.184 4.166 4.350 0.001 0.000 0.191 149 E C -0.754 175.808 176.600 -0.062 0.000 1.384 149 E CA 0.768 57.170 56.400 0.004 0.000 0.698 149 E CB -0.599 29.111 29.700 0.016 0.000 1.086 149 E HN 0.278 nan 8.360 nan 0.000 0.338 150 K N -0.090 120.203 120.400 -0.179 0.000 2.535 150 K HA 0.258 4.579 4.320 0.001 0.000 0.251 150 K C -2.692 173.587 176.600 -0.535 0.000 0.942 150 K CA -2.099 53.906 56.287 -0.471 0.000 0.798 150 K CB 1.795 33.749 32.500 -0.910 0.000 1.267 150 K HN -0.236 nan 8.250 nan 0.000 0.434 151 P HA 0.084 nan 4.420 nan 0.000 0.246 151 P C -0.527 176.664 177.300 -0.180 0.000 1.675 151 P CA 0.083 63.054 63.100 -0.215 0.000 0.908 151 P CB -0.644 30.971 31.700 -0.142 0.000 1.890 152 F N -0.198 119.743 119.950 -0.015 0.000 2.545 152 F HA 0.125 4.652 4.527 0.001 0.000 0.348 152 F C 1.103 176.898 175.800 -0.009 0.000 1.163 152 F CA -0.193 57.792 58.000 -0.024 0.000 1.331 152 F CB 0.635 39.633 39.000 -0.003 0.000 1.138 152 F HN -0.213 nan 8.300 nan 0.000 0.602 153 V N 4.542 124.605 119.914 0.248 0.000 2.419 153 V HA 0.265 4.386 4.120 0.001 0.000 0.287 153 V C -0.189 175.931 176.094 0.042 0.000 1.017 153 V CA -0.652 61.718 62.300 0.118 0.000 0.844 153 V CB 1.334 33.303 31.823 0.243 0.000 1.011 153 V HN 0.497 nan 8.190 nan 0.000 0.429 154 I N 5.182 125.731 120.570 -0.035 0.000 2.308 154 I HA 0.301 4.471 4.170 0.001 0.000 0.293 154 I C 0.171 176.237 176.117 -0.085 0.000 1.078 154 I CA -0.178 61.113 61.300 -0.014 0.000 1.292 154 I CB 0.199 38.180 38.000 -0.033 0.000 1.423 154 I HN 0.561 nan 8.210 nan 0.000 0.493 155 H N 4.985 124.122 119.070 0.113 0.000 2.604 155 H HA 0.203 4.760 4.556 0.001 0.000 0.306 155 H C 0.327 175.637 175.328 -0.030 0.000 1.075 155 H CA -0.252 55.854 56.048 0.096 0.000 1.357 155 H CB 1.296 31.205 29.762 0.245 0.000 1.426 155 H HN 0.506 nan 8.280 nan 0.000 0.470 156 T N 0.634 115.181 114.554 -0.012 0.000 3.377 156 T HA 0.121 4.471 4.350 0.001 0.000 0.270 156 T C -1.630 172.931 174.700 -0.232 0.000 1.586 156 T CA -1.768 60.260 62.100 -0.121 0.000 1.487 156 T CB 0.583 69.365 68.868 -0.143 0.000 0.994 156 T HN 0.355 nan 8.240 nan 0.000 0.689 157 P HA -0.106 nan 4.420 nan 0.000 0.222 157 P C 0.699 177.777 177.300 -0.370 0.000 1.139 157 P CA 0.829 63.592 63.100 -0.562 0.000 0.790 157 P CB 0.076 31.008 31.700 -1.280 0.000 0.757 158 L N -2.819 118.231 121.223 -0.288 0.000 3.069 158 L HA 0.288 4.628 4.340 0.001 0.000 0.271 158 L C 2.175 178.900 176.870 -0.242 0.000 1.201 158 L CA -0.344 54.366 54.840 -0.216 0.000 1.015 158 L CB -0.305 41.645 42.059 -0.182 0.000 1.371 158 L HN -0.165 nan 8.230 nan 0.000 0.574 159 M N 0.797 120.168 119.600 -0.382 0.000 2.144 159 M HA -0.154 4.326 4.480 0.001 0.000 0.260 159 M C 0.590 176.411 176.300 -0.799 0.000 1.067 159 M CA 2.167 57.045 55.300 -0.703 0.000 1.095 159 M CB -0.306 31.677 32.600 -1.029 0.000 1.365 159 M HN 0.293 nan 8.290 nan 0.000 0.406 160 W N 0.576 121.863 121.300 -0.023 0.000 2.390 160 W HA 0.499 5.159 4.660 0.001 0.000 0.397 160 W C -0.993 175.519 176.519 -0.012 0.000 0.839 160 W CA -0.741 56.598 57.345 -0.009 0.000 2.576 160 W CB 0.032 29.490 29.460 -0.004 0.000 1.346 160 W HN -0.087 nan 8.180 nan 0.000 0.708 161 L N 1.832 123.108 121.223 0.088 0.000 2.323 161 L HA 0.512 4.852 4.340 0.001 0.000 0.265 161 L C -0.060 176.832 176.870 0.037 0.000 1.012 161 L CA -1.174 53.701 54.840 0.058 0.000 0.820 161 L CB 1.794 43.850 42.059 -0.003 0.000 1.334 161 L HN 0.001 nan 8.230 nan 0.000 0.427 162 N N -0.248 118.481 118.700 0.048 0.000 2.563 162 N HA 0.281 5.022 4.740 0.001 0.000 0.288 162 N C 0.257 175.789 175.510 0.037 0.000 1.246 162 N CA -0.871 52.209 53.050 0.051 0.000 0.946 162 N CB 0.749 39.282 38.487 0.077 0.000 1.213 162 N HN 0.274 nan 8.380 nan 0.000 0.578 163 K N -0.160 120.276 120.400 0.061 0.000 2.044 163 K HA -0.035 4.285 4.320 0.001 0.000 0.210 163 K C 1.785 178.490 176.600 0.174 0.000 1.049 163 K CA 2.003 58.335 56.287 0.076 0.000 0.927 163 K CB -1.024 31.568 32.500 0.152 0.000 0.713 163 K HN 0.652 nan 8.250 nan 0.000 0.443 164 A N 0.848 123.803 122.820 0.224 0.000 1.883 164 A HA -0.246 4.075 4.320 0.001 0.000 0.217 164 A C 1.984 179.668 177.584 0.167 0.000 1.186 164 A CA 2.121 54.322 52.037 0.273 0.000 0.624 164 A CB -0.619 18.506 19.000 0.208 0.000 0.822 164 A HN 0.514 nan 8.150 nan 0.000 0.444 165 E N -0.839 119.416 120.200 0.092 0.000 2.150 165 E HA -0.114 4.237 4.350 0.001 0.000 0.193 165 E C 2.010 178.587 176.600 -0.039 0.000 0.985 165 E CA 1.482 57.903 56.400 0.035 0.000 0.814 165 E CB -0.348 29.380 29.700 0.048 0.000 0.752 165 E HN 0.681 nan 8.360 nan 0.000 0.466 166 T N 0.036 114.546 114.554 -0.074 0.000 2.867 166 T HA -0.152 4.198 4.350 0.001 0.000 0.268 166 T C 1.323 175.892 174.700 -0.218 0.000 1.057 166 T CA 0.894 62.892 62.100 -0.168 0.000 1.136 166 T CB -0.323 68.397 68.868 -0.248 0.000 0.874 166 T HN 0.335 nan 8.240 nan 0.000 0.466 167 W N 1.655 122.835 121.300 -0.201 0.000 2.379 167 W HA -0.008 4.653 4.660 0.001 0.000 0.307 167 W C 2.623 178.751 176.519 -0.652 0.000 1.200 167 W CA 0.619 57.766 57.345 -0.330 0.000 1.297 167 W CB -0.112 29.144 29.460 -0.341 0.000 1.140 167 W HN 0.105 nan 8.180 nan 0.000 0.507 168 K N 0.789 120.815 120.400 -0.624 0.000 2.063 168 K HA -0.235 4.085 4.320 0.001 0.000 0.208 168 K C 1.843 178.363 176.600 -0.134 0.000 1.048 168 K CA 1.724 57.689 56.287 -0.537 0.000 0.928 168 K CB -0.904 31.499 32.500 -0.161 0.000 0.713 168 K HN 0.105 nan 8.250 nan 0.000 0.442 169 L N 0.446 121.622 121.223 -0.077 0.000 2.046 169 L HA 0.046 4.387 4.340 0.001 0.000 0.208 169 L C 2.194 179.087 176.870 0.039 0.000 1.077 169 L CA 2.192 57.034 54.840 0.004 0.000 0.747 169 L CB -1.123 40.929 42.059 -0.011 0.000 0.896 169 L HN 0.262 nan 8.230 nan 0.000 0.432 170 A N -0.860 121.970 122.820 0.016 0.000 1.908 170 A HA -0.273 4.048 4.320 0.001 0.000 0.218 170 A C 2.075 179.736 177.584 0.129 0.000 1.181 170 A CA 1.951 54.037 52.037 0.081 0.000 0.627 170 A CB -0.977 18.075 19.000 0.088 0.000 0.818 170 A HN 0.576 nan 8.150 nan 0.000 0.445 171 D N -0.697 119.771 120.400 0.113 0.000 2.077 171 D HA -0.169 4.472 4.640 0.001 0.000 0.196 171 D C 1.952 178.333 176.300 0.135 0.000 0.986 171 D CA 1.569 55.666 54.000 0.163 0.000 0.829 171 D CB -0.195 40.739 40.800 0.223 0.000 0.983 171 D HN 0.404 nan 8.370 nan 0.000 0.453 172 E N 0.173 120.440 120.200 0.111 0.000 2.065 172 E HA -0.180 4.170 4.350 0.001 0.000 0.201 172 E C 1.933 178.588 176.600 0.093 0.000 1.016 172 E CA 1.021 57.482 56.400 0.101 0.000 0.818 172 E CB -0.636 29.120 29.700 0.094 0.000 0.749 172 E HN 0.239 nan 8.360 nan 0.000 0.453 173 L N 0.200 121.484 121.223 0.100 0.000 2.651 173 L HA -0.021 4.319 4.340 0.001 0.000 0.236 173 L C 1.320 178.238 176.870 0.080 0.000 1.173 173 L CA 1.644 56.538 54.840 0.090 0.000 0.843 173 L CB -1.893 40.234 42.059 0.113 0.000 0.964 173 L HN 0.571 nan 8.230 nan 0.000 0.454 174 G N -0.093 108.763 108.800 0.095 0.000 2.298 174 G HA2 -0.171 3.789 3.960 0.001 0.000 0.287 174 G HA3 -0.171 3.789 3.960 0.001 0.000 0.287 174 G C 0.611 175.575 174.900 0.107 0.000 1.075 174 G CA 0.461 45.616 45.100 0.091 0.000 0.960 174 G HN 0.613 nan 8.290 nan 0.000 0.502 175 A N -0.857 122.054 122.820 0.152 0.000 2.674 175 A HA 0.573 4.894 4.320 0.001 0.000 0.274 175 A C 1.650 179.394 177.584 0.266 0.000 1.065 175 A CA 1.070 53.230 52.037 0.206 0.000 0.978 175 A CB -0.008 19.127 19.000 0.225 0.000 1.242 175 A HN 1.338 nan 8.150 nan 0.000 0.583 176 L N 0.406 121.783 121.223 0.257 0.000 2.089 176 L HA -0.222 4.119 4.340 0.001 0.000 0.213 176 L C 1.520 178.590 176.870 0.335 0.000 1.079 176 L CA 2.771 57.813 54.840 0.337 0.000 0.758 176 L CB -0.334 41.925 42.059 0.333 0.000 0.891 176 L HN 0.424 nan 8.230 nan 0.000 0.433 177 D N -1.323 119.236 120.400 0.266 0.000 2.091 177 D HA -0.198 4.443 4.640 0.001 0.000 0.199 177 D C 1.978 178.436 176.300 0.264 0.000 0.980 177 D CA 1.341 55.479 54.000 0.230 0.000 0.831 177 D CB -0.455 40.456 40.800 0.185 0.000 0.987 177 D HN 0.351 nan 8.370 nan 0.000 0.460 178 F N 1.750 121.769 119.950 0.115 0.000 2.091 178 F HA -0.239 4.289 4.527 0.001 0.000 0.299 178 F C 2.190 178.058 175.800 0.114 0.000 1.103 178 F CA 1.047 59.105 58.000 0.097 0.000 1.228 178 F CB -0.558 38.490 39.000 0.080 0.000 0.984 178 F HN -0.197 nan 8.300 nan 0.000 0.477 179 V N 0.311 120.277 119.914 0.087 0.000 2.358 179 V HA -0.280 3.841 4.120 0.001 0.000 0.246 179 V C 2.420 178.568 176.094 0.089 0.000 1.047 179 V CA 2.103 64.393 62.300 -0.017 0.000 1.035 179 V CB -0.767 31.098 31.823 0.071 0.000 0.658 179 V HN 0.230 nan 8.190 nan 0.000 0.452 180 K N 1.474 122.035 120.400 0.270 0.000 2.044 180 K HA -0.180 4.141 4.320 0.001 0.000 0.210 180 K C 1.583 178.231 176.600 0.081 0.000 1.049 180 K CA 2.114 58.555 56.287 0.257 0.000 0.927 180 K CB -0.369 32.225 32.500 0.156 0.000 0.713 180 K HN 0.569 nan 8.250 nan 0.000 0.443 181 N N -0.606 118.119 118.700 0.040 0.000 2.282 181 N HA 0.028 4.768 4.740 0.001 0.000 0.185 181 N C 0.341 175.826 175.510 -0.042 0.000 1.099 181 N CA 0.426 53.478 53.050 0.004 0.000 0.878 181 N CB 0.328 38.836 38.487 0.035 0.000 0.993 181 N HN 0.232 nan 8.380 nan 0.000 0.481 182 N N -0.003 118.613 118.700 -0.139 0.000 2.348 182 N HA -0.008 4.733 4.740 0.001 0.000 0.183 182 N C 0.185 175.579 175.510 -0.193 0.000 1.094 182 N CA 0.248 53.175 53.050 -0.205 0.000 0.885 182 N CB 0.421 38.646 38.487 -0.436 0.000 1.065 182 N HN 0.161 nan 8.380 nan 0.000 0.472 183 T N -0.623 113.822 114.554 -0.183 0.000 2.904 183 T HA 0.439 4.789 4.350 0.001 0.000 0.290 183 T C -0.176 174.464 174.700 -0.099 0.000 1.018 183 T CA -0.736 61.281 62.100 -0.138 0.000 1.075 183 T CB 1.360 70.149 68.868 -0.131 0.000 0.986 183 T HN -0.047 nan 8.240 nan 0.000 0.523 184 L N 1.963 123.123 121.223 -0.105 0.000 2.298 184 L HA 0.571 4.912 4.340 0.001 0.000 0.284 184 L C 0.532 177.347 176.870 -0.092 0.000 1.013 184 L CA 0.256 55.044 54.840 -0.087 0.000 0.824 184 L CB 1.357 43.367 42.059 -0.083 0.000 1.221 184 L HN 0.932 nan 8.230 nan 0.000 0.418 185 T N 2.322 116.822 114.554 -0.091 0.000 3.098 185 T HA 0.048 4.398 4.350 0.001 0.000 0.246 185 T C 0.564 175.161 174.700 -0.171 0.000 0.983 185 T CA 0.438 62.464 62.100 -0.124 0.000 1.094 185 T CB -0.059 68.738 68.868 -0.119 0.000 1.035 185 T HN 0.681 nan 8.240 nan 0.000 0.456 186 C N 2.927 122.141 119.300 -0.143 0.000 2.431 186 C HA -0.080 4.380 4.460 0.001 0.000 0.397 186 C C 1.337 176.288 174.990 -0.065 0.000 1.436 186 C CA -0.106 58.822 59.018 -0.151 0.000 1.596 186 C CB -1.120 26.572 27.740 -0.079 0.000 2.550 186 C HN 0.539 nan 8.230 nan 0.000 0.596 187 Y N 3.444 123.722 120.300 -0.037 0.000 2.619 187 Y HA 0.124 4.675 4.550 0.001 0.000 0.308 187 Y C 1.572 177.454 175.900 -0.029 0.000 1.192 187 Y CA 0.740 58.821 58.100 -0.031 0.000 1.319 187 Y CB -0.556 37.887 38.460 -0.028 0.000 1.030 187 Y HN 0.661 nan 8.280 nan 0.000 0.517 188 N N -0.517 118.242 118.700 0.099 0.000 2.553 188 N HA 0.146 4.886 4.740 0.001 0.000 0.298 188 N C 1.012 176.536 175.510 0.022 0.000 1.596 188 N CA 0.507 53.588 53.050 0.051 0.000 0.910 188 N CB 0.807 39.314 38.487 0.034 0.000 1.336 188 N HN 0.275 nan 8.380 nan 0.000 0.497 189 G N 1.190 110.003 108.800 0.022 0.000 2.402 189 G HA2 -0.262 3.698 3.960 0.001 0.000 0.300 189 G HA3 -0.262 3.698 3.960 0.001 0.000 0.300 189 G C 0.079 174.974 174.900 -0.008 0.000 0.987 189 G CA 0.272 45.375 45.100 0.004 0.000 0.881 189 G HN 0.372 nan 8.290 nan 0.000 0.512 190 I N 1.336 121.897 120.570 -0.015 0.000 2.328 190 I HA 0.287 4.458 4.170 0.001 0.000 0.287 190 I C 0.978 177.078 176.117 -0.029 0.000 1.012 190 I CA -1.634 59.654 61.300 -0.020 0.000 1.195 190 I CB 0.621 38.609 38.000 -0.020 0.000 1.350 190 I HN -0.094 nan 8.210 nan 0.000 0.464 191 I N 4.459 125.012 120.570 -0.027 0.000 3.205 191 I HA -0.049 4.122 4.170 0.001 0.000 0.287 191 I C 1.607 177.704 176.117 -0.032 0.000 1.266 191 I CA 0.876 62.156 61.300 -0.034 0.000 1.378 191 I CB -0.371 37.611 38.000 -0.029 0.000 1.347 191 I HN 0.882 nan 8.210 nan 0.000 0.603 192 A N 4.721 127.521 122.820 -0.034 0.000 5.251 192 A HA -0.352 3.968 4.320 0.001 0.000 0.334 192 A C 1.511 179.083 177.584 -0.019 0.000 1.764 192 A CA 1.910 53.935 52.037 -0.021 0.000 0.708 192 A CB -1.857 17.127 19.000 -0.025 0.000 1.420 192 A HN 0.720 nan 8.150 nan 0.000 0.394 193 D N 1.472 121.851 120.400 -0.035 0.000 2.265 193 D HA 0.330 4.971 4.640 0.001 0.000 0.208 193 D C 1.564 177.843 176.300 -0.035 0.000 0.977 193 D CA 2.557 56.533 54.000 -0.039 0.000 0.871 193 D CB -0.867 39.901 40.800 -0.054 0.000 0.925 193 D HN 1.783 nan 8.370 nan 0.000 0.485 194 G N 0.331 109.109 108.800 -0.037 0.000 2.633 194 G HA2 -0.389 3.571 3.960 0.001 0.000 0.263 194 G HA3 -0.389 3.571 3.960 0.001 0.000 0.263 194 G C 1.533 176.408 174.900 -0.043 0.000 1.310 194 G CA 0.914 45.989 45.100 -0.042 0.000 0.914 194 G HN 0.578 nan 8.290 nan 0.000 0.569 195 C N -0.563 118.706 119.300 -0.051 0.000 2.410 195 C HA 0.369 4.830 4.460 0.001 0.000 0.281 195 C C 2.908 177.861 174.990 -0.062 0.000 1.318 195 C CA 1.437 60.426 59.018 -0.049 0.000 1.776 195 C CB -1.525 26.187 27.740 -0.046 0.000 1.942 195 C HN 2.900 nan 8.230 nan 0.000 0.508 196 G N 0.588 109.332 108.800 -0.094 0.000 2.196 196 G HA2 -0.312 3.648 3.960 0.001 0.000 0.268 196 G HA3 -0.312 3.648 3.960 0.001 0.000 0.268 196 G C 0.369 175.170 174.900 -0.165 0.000 0.975 196 G CA 0.894 45.941 45.100 -0.089 0.000 0.648 196 G HN 0.772 nan 8.290 nan 0.000 0.538 197 E N -0.668 119.402 120.200 -0.218 0.000 2.734 197 E HA 0.375 4.726 4.350 0.001 0.000 0.211 197 E C 0.637 177.073 176.600 -0.273 0.000 0.991 197 E CA 0.105 56.386 56.400 -0.199 0.000 1.065 197 E CB 0.400 30.078 29.700 -0.036 0.000 1.047 197 E HN 0.784 nan 8.360 nan 0.000 0.470 198 C N -2.653 116.389 119.300 -0.429 0.000 2.802 198 C HA 0.552 5.013 4.460 0.001 0.000 0.307 198 C C -1.816 173.016 174.990 -0.264 0.000 1.222 198 C CA -2.246 56.647 59.018 -0.208 0.000 1.580 198 C CB 2.290 30.006 27.740 -0.041 0.000 2.119 198 C HN -0.048 nan 8.230 nan 0.000 0.479 199 P HA -0.216 nan 4.420 nan 0.000 0.214 199 P C 1.856 179.111 177.300 -0.076 0.000 1.172 199 P CA 3.632 66.781 63.100 0.081 0.000 0.925 199 P CB -0.096 31.737 31.700 0.222 0.000 0.793 200 A N -1.321 121.268 122.820 -0.385 0.000 1.884 200 A HA -0.324 3.997 4.320 0.001 0.000 0.219 200 A C 2.517 179.948 177.584 -0.257 0.000 1.197 200 A CA 2.322 54.056 52.037 -0.505 0.000 0.637 200 A CB -1.864 16.439 19.000 -1.163 0.000 0.827 200 A HN 0.271 nan 8.150 nan 0.000 0.450 201 C N -1.700 117.440 119.300 -0.268 0.000 2.413 201 C HA -0.118 4.343 4.460 0.001 0.000 0.276 201 C C 2.543 177.521 174.990 -0.021 0.000 1.236 201 C CA 1.198 60.124 59.018 -0.152 0.000 1.735 201 C CB -1.737 25.879 27.740 -0.207 0.000 2.031 201 C HN 0.763 nan 8.230 nan 0.000 0.474 202 H N -0.468 118.594 119.070 -0.014 0.000 2.265 202 H HA -0.215 4.342 4.556 0.001 0.000 0.295 202 H C 2.076 177.433 175.328 0.048 0.000 1.084 202 H CA 1.737 57.798 56.048 0.022 0.000 1.261 202 H CB -0.332 29.443 29.762 0.022 0.000 1.360 202 H HN 0.320 nan 8.280 nan 0.000 0.487 203 L N 1.456 122.785 121.223 0.176 0.000 2.043 203 L HA -0.210 4.130 4.340 0.001 0.000 0.212 203 L C 2.400 179.369 176.870 0.165 0.000 1.075 203 L CA 1.747 56.667 54.840 0.133 0.000 0.752 203 L CB -0.555 41.554 42.059 0.084 0.000 0.891 203 L HN 0.135 nan 8.230 nan 0.000 0.432 204 R N -1.236 119.355 120.500 0.152 0.000 2.092 204 R HA -0.144 4.197 4.340 0.001 0.000 0.231 204 R C 2.419 178.968 176.300 0.416 0.000 1.119 204 R CA 1.523 57.778 56.100 0.258 0.000 0.970 204 R CB -0.433 29.963 30.300 0.160 0.000 0.864 204 R HN 0.510 nan 8.270 nan 0.000 0.440 205 S N 0.372 116.230 115.700 0.263 0.000 2.371 205 S HA -0.108 4.362 4.470 0.001 0.000 0.224 205 S C 1.899 176.635 174.600 0.226 0.000 1.029 205 S CA 1.137 59.470 58.200 0.222 0.000 0.978 205 S CB -0.210 63.082 63.200 0.154 0.000 0.833 205 S HN 0.398 nan 8.310 nan 0.000 0.466 206 K N 0.482 120.999 120.400 0.195 0.000 2.063 206 K HA -0.095 4.226 4.320 0.001 0.000 0.208 206 K C 2.049 178.759 176.600 0.184 0.000 1.048 206 K CA 1.625 58.002 56.287 0.150 0.000 0.928 206 K CB -0.954 31.617 32.500 0.119 0.000 0.713 206 K HN 0.458 nan 8.250 nan 0.000 0.442 207 G N -0.255 108.714 108.800 0.281 0.000 2.443 207 G HA2 -0.266 3.694 3.960 0.001 0.000 0.219 207 G HA3 -0.266 3.694 3.960 0.001 0.000 0.219 207 G C 1.379 176.503 174.900 0.373 0.000 1.131 207 G CA 0.540 45.861 45.100 0.367 0.000 0.775 207 G HN 0.445 nan 8.290 nan 0.000 0.547 208 Y N 1.228 121.566 120.300 0.063 0.000 2.293 208 Y HA -0.005 4.545 4.550 0.001 0.000 0.291 208 Y C 2.640 178.396 175.900 -0.240 0.000 1.137 208 Y CA 1.590 59.334 58.100 -0.593 0.000 1.202 208 Y CB 0.243 38.267 38.460 -0.726 0.000 0.990 208 Y HN 0.136 nan 8.280 nan 0.000 0.537 209 E N 0.518 120.672 120.200 -0.077 0.000 2.033 209 E HA -0.153 4.197 4.350 0.001 0.000 0.189 209 E C 2.030 178.565 176.600 -0.108 0.000 0.979 209 E CA 1.363 57.694 56.400 -0.115 0.000 0.802 209 E CB -0.415 29.286 29.700 0.002 0.000 0.763 209 E HN 0.634 nan 8.360 nan 0.000 0.449 210 E N 0.325 120.523 120.200 -0.004 0.000 2.108 210 E HA -0.257 4.093 4.350 0.001 0.000 0.203 210 E C 2.059 178.670 176.600 0.019 0.000 1.022 210 E CA 1.530 57.945 56.400 0.026 0.000 0.823 210 E CB -0.435 29.317 29.700 0.087 0.000 0.744 210 E HN 0.235 nan 8.360 nan 0.000 0.456 211 Y N 1.181 121.417 120.300 -0.106 0.000 2.181 211 Y HA -0.235 4.316 4.550 0.001 0.000 0.288 211 Y C 2.175 177.955 175.900 -0.201 0.000 1.146 211 Y CA 1.393 59.419 58.100 -0.123 0.000 1.164 211 Y CB -0.165 38.219 38.460 -0.127 0.000 0.982 211 Y HN -0.039 nan 8.280 nan 0.000 0.515 212 M N 0.097 119.372 119.600 -0.542 0.000 2.080 212 M HA -0.179 4.302 4.480 0.001 0.000 0.260 212 M C 2.536 178.606 176.300 -0.383 0.000 1.068 212 M CA 1.942 56.892 55.300 -0.584 0.000 1.109 212 M CB -1.972 30.357 32.600 -0.452 0.000 1.342 212 M HN 0.393 nan 8.290 nan 0.000 0.405 213 V N -0.557 119.214 119.914 -0.237 0.000 2.278 213 V HA -0.288 3.833 4.120 0.001 0.000 0.251 213 V C 2.058 178.061 176.094 -0.153 0.000 1.062 213 V CA 2.084 64.294 62.300 -0.151 0.000 1.038 213 V CB -1.049 30.724 31.823 -0.084 0.000 0.646 213 V HN 0.527 nan 8.190 nan 0.000 0.447 214 M N -0.518 118.982 119.600 -0.166 0.000 2.700 214 M HA 0.111 4.592 4.480 0.001 0.000 0.249 214 M C 0.726 176.917 176.300 -0.183 0.000 1.082 214 M CA 0.518 55.745 55.300 -0.121 0.000 1.077 214 M CB -0.644 31.935 32.600 -0.036 0.000 1.477 214 M HN 0.437 nan 8.290 nan 0.000 0.529 215 K N 0.000 120.232 120.400 -0.280 0.000 2.780 215 K HA 0.000 4.321 4.320 0.001 0.000 0.191 215 K CA 0.000 56.128 56.287 -0.266 0.000 0.838 215 K CB 0.000 32.418 32.500 -0.136 0.000 1.064 215 K HN 0.000 nan 8.250 nan 0.000 0.543