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 1ukr_1_B DATA FIRST_RESID 3 DATA SEQUENCE GINYVQNYNG NLGDFTYDES AGTFSMYWED GVSSDFVVGL GWTTGSSNAI DATA SEQUENCE TYSAEYSASG SASYLAVYGW VNYPQAEYYI VEDYGDYNPc SSATSLGTVY DATA SEQUENCE SDGSTYQVcT DTRTNEPSIT GTSTFTQYFS VRESTRTSGT VTVANHFNFW DATA SEQUENCE AHHGFGNSDF NYQVVAVEAW SGAGSASVTI S 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 175.123 174.900 0.372 0.000 0.946 3 G CA 0.000 45.311 45.100 0.351 0.000 0.502 4 I N 2.242 122.901 120.570 0.149 0.000 2.741 4 I HA 0.027 4.197 4.170 0.000 0.000 0.288 4 I C 0.693 176.792 176.117 -0.030 0.000 1.192 4 I CA 0.356 61.568 61.300 -0.146 0.000 1.426 4 I CB 0.459 38.378 38.000 -0.135 0.000 1.367 4 I HN 0.671 nan 8.210 nan 0.000 0.563 5 N N 5.605 124.281 118.700 -0.040 0.000 2.167 5 N HA 0.004 4.744 4.740 0.000 0.000 0.234 5 N C -0.788 174.770 175.510 0.080 0.000 1.312 5 N CA -0.344 52.740 53.050 0.056 0.000 0.861 5 N CB 0.222 38.791 38.487 0.137 0.000 1.217 5 N HN 0.492 nan 8.380 nan 0.000 0.504 6 Y N 0.332 120.540 120.300 -0.154 0.000 2.470 6 Y HA 0.632 5.182 4.550 -0.000 0.000 0.341 6 Y C -1.732 174.022 175.900 -0.243 0.000 1.021 6 Y CA -1.057 56.945 58.100 -0.164 0.000 1.025 6 Y CB 2.009 40.395 38.460 -0.123 0.000 1.266 6 Y HN -0.146 nan 8.280 nan 0.000 0.448 7 V N 6.080 125.369 119.914 -1.041 0.000 2.384 7 V HA 0.328 4.448 4.120 0.000 0.000 0.287 7 V C -0.702 174.694 176.094 -1.164 0.000 1.020 7 V CA -0.731 61.026 62.300 -0.905 0.000 0.850 7 V CB 1.391 32.742 31.823 -0.786 0.000 0.987 7 V HN 0.715 nan 8.190 nan 0.000 0.436 8 Q N 4.478 123.801 119.800 -0.796 0.000 2.296 8 Q HA 0.376 4.716 4.340 0.000 0.000 0.257 8 Q C -0.583 175.174 176.000 -0.406 0.000 0.942 8 Q CA 0.318 55.795 55.803 -0.542 0.000 0.939 8 Q CB 0.837 29.433 28.738 -0.236 0.000 1.198 8 Q HN 0.703 nan 8.270 nan 0.000 0.429 9 N N 4.449 122.993 118.700 -0.261 0.000 2.607 9 N HA 0.127 4.867 4.740 0.000 0.000 0.271 9 N C -2.310 173.185 175.510 -0.026 0.000 1.142 9 N CA -0.337 52.604 53.050 -0.181 0.000 0.810 9 N CB 0.490 38.947 38.487 -0.051 0.000 1.306 9 N HN 0.642 nan 8.380 nan 0.000 0.536 10 Y N 3.902 124.126 120.300 -0.128 0.000 2.345 10 Y HA 0.336 4.886 4.550 0.000 0.000 0.331 10 Y C 0.157 176.053 175.900 -0.008 0.000 0.959 10 Y CA -0.423 57.655 58.100 -0.038 0.000 1.204 10 Y CB 0.495 38.956 38.460 0.002 0.000 1.135 10 Y HN 0.445 nan 8.280 nan 0.000 0.477 11 N N 2.937 121.417 118.700 -0.366 0.000 2.721 11 N HA -0.208 4.532 4.740 0.000 0.000 0.249 11 N C 1.214 176.652 175.510 -0.120 0.000 1.072 11 N CA 1.112 54.015 53.050 -0.246 0.000 0.710 11 N CB -1.093 37.227 38.487 -0.278 0.000 0.993 11 N HN 1.006 nan 8.380 nan 0.000 0.547 12 G N 1.280 110.001 108.800 -0.131 0.000 2.479 12 G HA2 -0.319 3.641 3.960 0.000 0.000 0.220 12 G HA3 -0.319 3.641 3.960 0.000 0.000 0.220 12 G C 1.407 176.258 174.900 -0.081 0.000 1.115 12 G CA 0.985 45.985 45.100 -0.166 0.000 0.757 12 G HN 0.743 nan 8.290 nan 0.000 0.560 13 N N 0.883 119.560 118.700 -0.039 0.000 2.443 13 N HA -0.064 4.676 4.740 0.000 0.000 0.184 13 N C 1.946 177.445 175.510 -0.019 0.000 1.037 13 N CA 0.579 53.622 53.050 -0.011 0.000 0.896 13 N CB -0.362 38.118 38.487 -0.010 0.000 0.959 13 N HN 0.372 nan 8.380 nan 0.000 0.442 14 L N -0.099 121.097 121.223 -0.045 0.000 2.465 14 L HA 0.137 4.477 4.340 0.000 0.000 0.224 14 L C 1.470 178.333 176.870 -0.011 0.000 1.145 14 L CA 0.551 55.390 54.840 -0.002 0.000 0.834 14 L CB -0.413 41.683 42.059 0.061 0.000 0.944 14 L HN 0.286 nan 8.230 nan 0.000 0.451 15 G N -1.404 107.341 108.800 -0.091 0.000 3.058 15 G HA2 0.271 4.231 3.960 0.000 0.000 0.282 15 G HA3 0.271 4.231 3.960 0.000 0.000 0.282 15 G C -1.847 173.087 174.900 0.058 0.000 1.248 15 G CA -0.260 44.834 45.100 -0.010 0.000 0.822 15 G HN -0.078 nan 8.290 nan 0.000 0.579 16 D N -0.472 120.026 120.400 0.163 0.000 2.461 16 D HA 0.467 5.107 4.640 0.000 0.000 0.240 16 D C -1.464 175.030 176.300 0.322 0.000 1.094 16 D CA -0.597 53.532 54.000 0.215 0.000 0.868 16 D CB 0.702 41.634 40.800 0.219 0.000 1.062 16 D HN 0.078 nan 8.370 nan 0.000 0.530 17 F N 3.369 123.370 119.950 0.085 0.000 2.405 17 F HA 0.519 5.046 4.527 -0.000 0.000 0.355 17 F C -0.612 175.294 175.800 0.177 0.000 1.121 17 F CA -0.525 57.550 58.000 0.126 0.000 1.112 17 F CB 1.124 40.155 39.000 0.051 0.000 1.126 17 F HN 0.085 nan 8.300 nan 0.000 0.481 18 T N 7.094 121.634 114.554 -0.024 0.000 2.887 18 T HA 0.644 4.994 4.350 0.000 0.000 0.288 18 T C -1.513 173.070 174.700 -0.195 0.000 1.021 18 T CA -0.367 61.611 62.100 -0.204 0.000 1.000 18 T CB 1.592 70.456 68.868 -0.007 0.000 1.034 18 T HN 0.499 nan 8.240 nan 0.000 0.467 19 Y N -0.629 119.477 120.300 -0.323 0.000 2.656 19 Y HA 0.777 5.327 4.550 -0.000 0.000 0.334 19 Y C -1.802 174.038 175.900 -0.100 0.000 1.179 19 Y CA -1.425 56.575 58.100 -0.168 0.000 1.050 19 Y CB 1.456 39.738 38.460 -0.296 0.000 1.308 19 Y HN 0.475 nan 8.280 nan 0.000 0.456 20 D N 0.964 121.447 120.400 0.138 0.000 2.478 20 D HA 0.246 4.886 4.640 0.000 0.000 0.240 20 D C -0.444 175.942 176.300 0.144 0.000 1.364 20 D CA -0.401 53.641 54.000 0.070 0.000 0.987 20 D CB 1.656 42.470 40.800 0.024 0.000 1.328 20 D HN 0.741 nan 8.370 nan 0.000 0.584 21 E N 0.658 120.953 120.200 0.158 0.000 2.204 21 E HA -0.058 4.292 4.350 0.000 0.000 0.194 21 E C 1.602 178.248 176.600 0.077 0.000 0.989 21 E CA 0.938 57.401 56.400 0.104 0.000 0.824 21 E CB 0.219 29.961 29.700 0.070 0.000 0.756 21 E HN 0.293 nan 8.360 nan 0.000 0.477 22 S N 0.385 116.127 115.700 0.070 0.000 2.371 22 S HA -0.038 4.432 4.470 0.000 0.000 0.224 22 S C 2.023 176.664 174.600 0.069 0.000 1.029 22 S CA 0.881 59.119 58.200 0.062 0.000 0.978 22 S CB -0.086 63.142 63.200 0.046 0.000 0.833 22 S HN 0.405 nan 8.310 nan 0.000 0.466 23 A N 0.471 123.332 122.820 0.069 0.000 2.123 23 A HA 0.458 4.778 4.320 0.000 0.000 0.214 23 A C 1.642 179.282 177.584 0.093 0.000 1.152 23 A CA 0.831 52.912 52.037 0.072 0.000 0.728 23 A CB -0.838 18.198 19.000 0.061 0.000 0.814 23 A HN 0.932 nan 8.150 nan 0.000 0.464 24 G N -0.111 108.754 108.800 0.109 0.000 2.198 24 G HA2 -0.186 3.774 3.960 0.000 0.000 0.257 24 G HA3 -0.186 3.774 3.960 0.000 0.000 0.257 24 G C 0.288 175.286 174.900 0.164 0.000 1.042 24 G CA 0.876 46.055 45.100 0.132 0.000 0.791 24 G HN 1.522 nan 8.290 nan 0.000 0.502 25 T N -1.898 112.760 114.554 0.174 0.000 2.924 25 T HA 0.894 5.244 4.350 0.000 0.000 0.291 25 T C -0.446 174.434 174.700 0.300 0.000 1.045 25 T CA -0.381 61.817 62.100 0.163 0.000 1.015 25 T CB 2.815 71.739 68.868 0.094 0.000 1.103 25 T HN 1.638 nan 8.240 nan 0.000 0.496 26 F N -1.279 118.766 119.950 0.159 0.000 2.713 26 F HA 0.819 5.346 4.527 0.000 0.000 0.311 26 F C -1.116 174.815 175.800 0.218 0.000 1.141 26 F CA -1.058 57.068 58.000 0.210 0.000 0.939 26 F CB 1.153 40.363 39.000 0.349 0.000 1.325 26 F HN 0.910 nan 8.300 nan 0.000 0.453 27 S N 1.821 117.793 115.700 0.452 0.000 2.579 27 S HA 0.833 5.303 4.470 0.000 0.000 0.272 27 S C -1.434 173.427 174.600 0.435 0.000 1.141 27 S CA -0.680 57.683 58.200 0.271 0.000 0.843 27 S CB 2.110 65.398 63.200 0.148 0.000 1.122 27 S HN 1.137 nan 8.310 nan 0.000 0.468 28 M N 1.980 121.698 119.600 0.198 0.000 2.224 28 M HA 0.581 5.061 4.480 0.000 0.000 0.281 28 M C -2.631 173.690 176.300 0.036 0.000 1.025 28 M CA -0.470 54.982 55.300 0.254 0.000 0.954 28 M CB 1.131 33.923 32.600 0.321 0.000 1.639 28 M HN 0.752 nan 8.290 nan 0.000 0.461 29 Y N 4.187 124.689 120.300 0.337 0.000 2.335 29 Y HA 0.570 5.120 4.550 0.000 0.000 0.338 29 Y C -0.650 175.441 175.900 0.319 0.000 0.977 29 Y CA 0.034 58.276 58.100 0.237 0.000 1.114 29 Y CB 1.173 39.695 38.460 0.102 0.000 1.182 29 Y HN 0.816 nan 8.280 nan 0.000 0.463 30 W N 2.047 123.430 121.300 0.137 0.000 1.232 30 W HA 0.550 5.210 4.660 -0.000 0.000 0.294 30 W C -0.199 176.385 176.519 0.108 0.000 0.854 30 W CA -0.691 56.720 57.345 0.111 0.000 2.354 30 W CB -0.305 29.257 29.460 0.169 0.000 1.496 30 W HN 0.457 nan 8.180 nan 0.000 0.511 31 E N 0.765 120.951 120.200 -0.023 0.000 2.409 31 E HA -0.162 4.188 4.350 0.000 0.000 0.198 31 E C 0.910 177.490 176.600 -0.032 0.000 1.024 31 E CA 1.207 57.547 56.400 -0.100 0.000 0.861 31 E CB 0.198 29.874 29.700 -0.041 0.000 0.788 31 E HN 0.344 nan 8.360 nan 0.000 0.521 32 D N -0.399 120.025 120.400 0.040 0.000 2.360 32 D HA 0.115 4.755 4.640 0.000 0.000 0.210 32 D C 0.723 177.070 176.300 0.079 0.000 1.047 32 D CA 0.655 54.684 54.000 0.049 0.000 0.854 32 D CB 0.842 41.677 40.800 0.058 0.000 0.936 32 D HN 0.182 nan 8.370 nan 0.000 0.514 33 G N -0.077 108.802 108.800 0.132 0.000 2.662 33 G HA2 -0.065 3.895 3.960 0.000 0.000 0.686 33 G HA3 -0.065 3.895 3.960 0.000 0.000 0.686 33 G C -0.950 174.099 174.900 0.248 0.000 1.271 33 G CA -0.688 44.525 45.100 0.188 0.000 0.816 33 G HN 0.109 nan 8.290 nan 0.000 0.608 34 V N 0.194 120.270 119.914 0.268 0.000 3.007 34 V HA 0.819 4.939 4.120 0.000 0.000 0.311 34 V C 0.693 176.878 176.094 0.151 0.000 1.120 34 V CA 0.205 62.643 62.300 0.231 0.000 0.980 34 V CB 2.344 34.358 31.823 0.320 0.000 1.033 34 V HN 1.934 nan 8.190 nan 0.000 0.429 35 S N 0.118 115.893 115.700 0.125 0.000 3.031 35 S HA 0.436 4.906 4.470 0.000 0.000 0.253 35 S C -0.111 174.555 174.600 0.111 0.000 0.996 35 S CA -0.160 58.102 58.200 0.104 0.000 1.098 35 S CB 0.601 63.849 63.200 0.080 0.000 1.042 35 S HN 0.722 nan 8.310 nan 0.000 0.593 36 S N 0.728 116.505 115.700 0.127 0.000 2.607 36 S HA 0.533 5.003 4.470 0.000 0.000 0.273 36 S C -2.071 172.617 174.600 0.146 0.000 1.148 36 S CA -0.443 57.829 58.200 0.121 0.000 0.833 36 S CB 1.782 65.033 63.200 0.084 0.000 1.130 36 S HN 0.279 nan 8.310 nan 0.000 0.470 37 D N 1.475 121.959 120.400 0.140 0.000 2.390 37 D HA 0.470 5.110 4.640 0.000 0.000 0.249 37 D C -0.543 175.854 176.300 0.162 0.000 1.144 37 D CA 0.225 54.310 54.000 0.142 0.000 0.880 37 D CB 0.208 41.100 40.800 0.153 0.000 1.182 37 D HN 0.358 nan 8.370 nan 0.000 0.451 38 F N 1.437 121.414 119.950 0.046 0.000 2.577 38 F HA 0.736 5.263 4.527 0.000 0.000 0.318 38 F C -1.534 174.267 175.800 0.001 0.000 1.065 38 F CA -1.233 56.761 58.000 -0.011 0.000 0.929 38 F CB 1.172 40.083 39.000 -0.149 0.000 1.237 38 F HN 0.024 nan 8.300 nan 0.000 0.468 39 V N 3.569 123.645 119.914 0.270 0.000 2.524 39 V HA 0.652 4.772 4.120 0.000 0.000 0.297 39 V C -0.710 175.361 176.094 -0.037 0.000 1.035 39 V CA -0.598 61.725 62.300 0.037 0.000 0.867 39 V CB 1.335 33.075 31.823 -0.139 0.000 1.004 39 V HN 1.010 nan 8.190 nan 0.000 0.426 40 V N 1.656 121.462 119.914 -0.180 0.000 2.914 40 V HA 1.164 5.284 4.120 0.000 0.000 0.314 40 V C 0.102 175.771 176.094 -0.708 0.000 1.084 40 V CA 0.043 61.938 62.300 -0.676 0.000 0.963 40 V CB 1.613 32.610 31.823 -1.376 0.000 1.025 40 V HN 1.350 nan 8.190 nan 0.000 0.432 41 G N 1.467 109.726 108.800 -0.902 0.000 2.317 41 G HA2 0.484 4.444 3.960 0.000 0.000 0.293 41 G HA3 0.484 4.444 3.960 0.000 0.000 0.293 41 G C -2.135 172.356 174.900 -0.681 0.000 1.287 41 G CA -0.747 43.683 45.100 -1.117 0.000 0.850 41 G HN 0.948 nan 8.290 nan 0.000 0.515 42 L N -0.094 120.861 121.223 -0.445 0.000 2.370 42 L HA 0.893 5.233 4.340 0.000 0.000 0.266 42 L C 0.775 177.452 176.870 -0.321 0.000 1.002 42 L CA -0.074 54.599 54.840 -0.280 0.000 0.818 42 L CB 2.028 44.036 42.059 -0.085 0.000 1.325 42 L HN 1.358 nan 8.230 nan 0.000 0.418 43 G N 0.181 108.687 108.800 -0.491 0.000 2.539 43 G HA2 0.275 4.235 3.960 0.000 0.000 0.138 43 G HA3 0.275 4.235 3.960 0.000 0.000 0.138 43 G C -2.422 171.926 174.900 -0.920 0.000 1.148 43 G CA -0.480 44.036 45.100 -0.974 0.000 1.057 43 G HN 0.418 nan 8.290 nan 0.000 0.511 44 W N 1.044 122.486 121.300 0.235 0.000 2.915 44 W HA 0.414 5.074 4.660 -0.000 0.000 0.337 44 W C 1.179 177.768 176.519 0.116 0.000 1.102 44 W CA 0.108 57.556 57.345 0.173 0.000 1.224 44 W CB 1.554 31.084 29.460 0.116 0.000 1.416 44 W HN 0.784 nan 8.180 nan 0.000 0.503 45 T N -1.889 112.813 114.554 0.247 0.000 2.915 45 T HA -0.054 4.296 4.350 0.000 0.000 0.269 45 T C 0.652 175.419 174.700 0.111 0.000 1.071 45 T CA 1.195 63.328 62.100 0.055 0.000 1.132 45 T CB -0.120 68.796 68.868 0.079 0.000 0.878 45 T HN 0.228 nan 8.240 nan 0.000 0.479 46 T N 1.560 116.232 114.554 0.196 0.000 2.840 46 T HA 0.630 4.980 4.350 0.000 0.000 0.287 46 T C 0.448 175.261 174.700 0.189 0.000 0.991 46 T CA -0.693 61.517 62.100 0.182 0.000 0.964 46 T CB 1.607 70.567 68.868 0.153 0.000 0.954 46 T HN 0.407 nan 8.240 nan 0.000 0.438 47 G N 1.922 110.825 108.800 0.171 0.000 2.634 47 G HA2 0.575 4.535 3.960 0.000 0.000 0.255 47 G HA3 0.575 4.535 3.960 0.000 0.000 0.255 47 G C -0.134 174.615 174.900 -0.251 0.000 1.205 47 G CA -0.272 44.831 45.100 0.005 0.000 0.884 47 G HN 0.975 nan 8.290 nan 0.000 0.549 48 S N -2.507 112.970 115.700 -0.373 0.000 2.672 48 S HA 0.494 4.964 4.470 0.000 0.000 0.271 48 S C 0.499 174.915 174.600 -0.306 0.000 1.171 48 S CA 0.256 58.248 58.200 -0.346 0.000 0.817 48 S CB 1.186 64.267 63.200 -0.197 0.000 1.150 48 S HN 1.279 nan 8.310 nan 0.000 0.478 49 S N -0.335 115.252 115.700 -0.187 0.000 2.634 49 S HA 0.242 4.712 4.470 0.000 0.000 0.221 49 S C 0.148 174.567 174.600 -0.302 0.000 0.952 49 S CA -0.591 57.433 58.200 -0.293 0.000 0.930 49 S CB -1.288 61.870 63.200 -0.071 0.000 0.780 49 S HN 0.652 nan 8.310 nan 0.000 0.498 50 N N 1.968 120.509 118.700 -0.266 0.000 2.441 50 N HA 0.405 5.145 4.740 0.000 0.000 0.251 50 N C 0.113 175.474 175.510 -0.249 0.000 1.242 50 N CA -0.046 52.862 53.050 -0.237 0.000 0.898 50 N CB 0.384 38.720 38.487 -0.251 0.000 1.100 50 N HN 0.438 nan 8.380 nan 0.000 0.443 51 A N 1.956 124.669 122.820 -0.177 0.000 2.462 51 A HA 0.275 4.595 4.320 0.000 0.000 0.243 51 A C 0.001 177.532 177.584 -0.089 0.000 1.076 51 A CA 0.081 52.042 52.037 -0.127 0.000 0.773 51 A CB -0.029 18.924 19.000 -0.078 0.000 1.010 51 A HN 0.602 nan 8.150 nan 0.000 0.493 52 I N 1.422 121.983 120.570 -0.014 0.000 2.433 52 I HA 0.322 4.492 4.170 0.000 0.000 0.292 52 I C -0.195 176.036 176.117 0.191 0.000 1.001 52 I CA -0.143 61.218 61.300 0.102 0.000 1.119 52 I CB 2.380 40.478 38.000 0.163 0.000 1.289 52 I HN 0.571 nan 8.210 nan 0.000 0.438 53 T N 5.700 120.377 114.554 0.204 0.000 2.807 53 T HA 0.601 4.951 4.350 0.000 0.000 0.279 53 T C -1.012 173.837 174.700 0.248 0.000 0.993 53 T CA -0.453 61.749 62.100 0.169 0.000 0.970 53 T CB 0.985 69.898 68.868 0.075 0.000 0.950 53 T HN 0.475 nan 8.240 nan 0.000 0.441 54 Y N -0.163 120.192 120.300 0.091 0.000 2.644 54 Y HA 0.853 5.403 4.550 0.000 0.000 0.338 54 Y C -0.714 175.223 175.900 0.062 0.000 1.119 54 Y CA -1.385 56.769 58.100 0.091 0.000 1.060 54 Y CB 1.443 39.968 38.460 0.109 0.000 1.294 54 Y HN 0.522 nan 8.280 nan 0.000 0.472 55 S N 1.034 116.756 115.700 0.037 0.000 2.575 55 S HA 0.908 5.378 4.470 0.000 0.000 0.278 55 S C -1.506 173.160 174.600 0.111 0.000 1.139 55 S CA 0.106 58.285 58.200 -0.035 0.000 0.954 55 S CB 0.908 64.092 63.200 -0.028 0.000 1.054 55 S HN 1.492 nan 8.310 nan 0.000 0.483 56 A N 3.347 126.243 122.820 0.127 0.000 2.587 56 A HA 0.817 5.137 4.320 0.000 0.000 0.293 56 A C -1.578 176.082 177.584 0.127 0.000 1.087 56 A CA -0.750 51.370 52.037 0.137 0.000 0.692 56 A CB 1.397 20.521 19.000 0.207 0.000 1.291 56 A HN 0.656 nan 8.150 nan 0.000 0.407 57 E N 0.898 121.167 120.200 0.115 0.000 2.133 57 E HA 0.437 4.787 4.350 0.000 0.000 0.274 57 E C -1.991 174.725 176.600 0.194 0.000 0.930 57 E CA -0.150 56.319 56.400 0.117 0.000 0.770 57 E CB 2.058 31.801 29.700 0.071 0.000 1.104 57 E HN 0.549 nan 8.360 nan 0.000 0.403 58 Y N 1.138 121.469 120.300 0.052 0.000 2.396 58 Y HA 0.316 4.866 4.550 -0.000 0.000 0.332 58 Y C -1.241 174.685 175.900 0.043 0.000 1.034 58 Y CA -0.705 57.442 58.100 0.079 0.000 1.057 58 Y CB 1.961 40.502 38.460 0.135 0.000 1.220 58 Y HN 0.342 nan 8.280 nan 0.000 0.440 59 S N 4.707 120.139 115.700 -0.446 0.000 2.789 59 S HA 0.787 5.257 4.470 0.000 0.000 0.286 59 S C -0.639 173.606 174.600 -0.592 0.000 1.153 59 S CA 0.264 58.206 58.200 -0.429 0.000 1.084 59 S CB 0.277 63.321 63.200 -0.260 0.000 1.036 59 S HN 1.107 nan 8.310 nan 0.000 0.484 60 A N 3.183 125.668 122.820 -0.559 0.000 2.579 60 A HA 0.454 4.774 4.320 0.000 0.000 0.254 60 A C 0.247 177.724 177.584 -0.179 0.000 0.873 60 A CA -0.325 51.500 52.037 -0.354 0.000 1.106 60 A CB -0.280 18.524 19.000 -0.325 0.000 1.222 60 A HN 0.980 nan 8.150 nan 0.000 0.470 61 S N -0.475 115.123 115.700 -0.170 0.000 2.531 61 S HA 0.489 4.959 4.470 0.000 0.000 0.279 61 S C 1.258 175.803 174.600 -0.091 0.000 1.305 61 S CA 0.517 58.652 58.200 -0.108 0.000 1.058 61 S CB 1.119 64.261 63.200 -0.097 0.000 0.899 61 S HN 2.002 nan 8.310 nan 0.000 0.493 62 G N 1.153 109.915 108.800 -0.064 0.000 2.176 62 G HA2 -0.258 3.702 3.960 0.000 0.000 0.253 62 G HA3 -0.258 3.702 3.960 0.000 0.000 0.253 62 G C 0.132 174.998 174.900 -0.057 0.000 0.979 62 G CA 0.177 45.246 45.100 -0.052 0.000 0.641 62 G HN 1.289 nan 8.290 nan 0.000 0.530 63 S N 0.196 115.860 115.700 -0.060 0.000 2.437 63 S HA 0.727 5.197 4.470 0.000 0.000 0.305 63 S C 0.486 174.962 174.600 -0.207 0.000 1.109 63 S CA 0.611 58.778 58.200 -0.056 0.000 1.099 63 S CB 1.163 64.439 63.200 0.128 0.000 1.004 63 S HN 1.713 nan 8.310 nan 0.000 0.475 64 A N 4.075 126.598 122.820 -0.496 0.000 2.544 64 A HA 0.561 4.881 4.320 0.000 0.000 0.301 64 A C 0.355 177.125 177.584 -1.357 0.000 1.368 64 A CA -0.181 51.265 52.037 -0.984 0.000 1.045 64 A CB -0.552 17.519 19.000 -1.550 0.000 1.129 64 A HN 0.761 nan 8.150 nan 0.000 0.540 65 S N 1.625 116.889 115.700 -0.728 0.000 2.579 65 S HA 0.808 5.278 4.470 0.000 0.000 0.272 65 S C -1.735 172.827 174.600 -0.065 0.000 1.141 65 S CA -0.468 57.476 58.200 -0.426 0.000 0.843 65 S CB 0.810 64.034 63.200 0.039 0.000 1.122 65 S HN 0.481 nan 8.310 nan 0.000 0.468 66 Y N 1.178 121.624 120.300 0.244 0.000 2.492 66 Y HA 0.647 5.197 4.550 -0.000 0.000 0.346 66 Y C -0.686 175.256 175.900 0.069 0.000 0.997 66 Y CA -1.208 57.040 58.100 0.247 0.000 1.025 66 Y CB 1.577 40.187 38.460 0.250 0.000 1.263 66 Y HN 0.567 nan 8.280 nan 0.000 0.454 67 L N 2.993 124.199 121.223 -0.029 0.000 2.276 67 L HA 0.944 5.284 4.340 0.000 0.000 0.286 67 L C -0.740 176.117 176.870 -0.021 0.000 1.024 67 L CA -0.471 54.202 54.840 -0.280 0.000 0.826 67 L CB 0.121 41.706 42.059 -0.791 0.000 1.211 67 L HN 0.703 nan 8.230 nan 0.000 0.422 68 A N 4.169 127.030 122.820 0.069 0.000 2.587 68 A HA 0.762 5.082 4.320 0.000 0.000 0.293 68 A C -1.462 176.188 177.584 0.111 0.000 1.087 68 A CA -0.638 51.477 52.037 0.131 0.000 0.692 68 A CB 1.560 20.761 19.000 0.335 0.000 1.291 68 A HN 0.371 nan 8.150 nan 0.000 0.407 69 V N 1.655 121.635 119.914 0.111 0.000 2.498 69 V HA 0.447 4.567 4.120 0.000 0.000 0.279 69 V C -0.608 175.613 176.094 0.212 0.000 1.048 69 V CA 0.162 62.556 62.300 0.158 0.000 0.967 69 V CB 0.759 32.655 31.823 0.121 0.000 0.988 69 V HN 0.825 nan 8.190 nan 0.000 0.473 70 Y N 3.502 123.786 120.300 -0.026 0.000 2.524 70 Y HA 0.841 5.391 4.550 -0.000 0.000 0.347 70 Y C 0.059 175.665 175.900 -0.490 0.000 1.005 70 Y CA -0.033 57.854 58.100 -0.356 0.000 1.025 70 Y CB 2.251 40.520 38.460 -0.318 0.000 1.275 70 Y HN 0.808 nan 8.280 nan 0.000 0.460 71 G N 1.845 109.517 108.800 -1.879 0.000 2.428 71 G HA2 0.391 4.351 3.960 0.000 0.000 0.304 71 G HA3 0.391 4.351 3.960 0.000 0.000 0.304 71 G C -2.584 171.273 174.900 -1.738 0.000 1.303 71 G CA -0.918 43.248 45.100 -1.558 0.000 0.825 71 G HN 0.588 nan 8.290 nan 0.000 0.484 72 W N -1.126 119.595 121.300 -0.965 0.000 3.031 72 W HA 0.667 5.328 4.660 0.000 0.000 0.337 72 W C -0.603 175.858 176.519 -0.097 0.000 1.187 72 W CA -0.701 56.317 57.345 -0.546 0.000 1.166 72 W CB 2.423 31.479 29.460 -0.674 0.000 1.437 72 W HN 0.335 nan 8.180 nan 0.000 0.551 73 V N 2.821 122.845 119.914 0.183 0.000 2.495 73 V HA 0.202 4.322 4.120 0.000 0.000 0.298 73 V C 0.435 176.541 176.094 0.020 0.000 1.031 73 V CA -0.694 61.610 62.300 0.008 0.000 0.871 73 V CB 1.632 33.298 31.823 -0.262 0.000 0.988 73 V HN 0.628 nan 8.190 nan 0.000 0.432 74 N N 2.265 120.947 118.700 -0.030 0.000 2.080 74 N HA -0.071 4.669 4.740 0.000 0.000 0.189 74 N C -0.183 175.372 175.510 0.075 0.000 1.036 74 N CA 1.653 54.709 53.050 0.011 0.000 0.846 74 N CB 0.041 38.523 38.487 -0.009 0.000 1.015 74 N HN 0.674 nan 8.380 nan 0.000 0.423 75 Y N 0.397 120.628 120.300 -0.115 0.000 2.433 75 Y HA 0.369 4.919 4.550 0.000 0.000 0.337 75 Y C -2.539 173.268 175.900 -0.155 0.000 1.026 75 Y CA -2.510 55.532 58.100 -0.097 0.000 1.037 75 Y CB 1.591 40.000 38.460 -0.084 0.000 1.245 75 Y HN -0.072 nan 8.280 nan 0.000 0.443 76 P HA 0.035 nan 4.420 nan 0.000 0.265 76 P C -1.098 176.027 177.300 -0.291 0.000 1.193 76 P CA 0.008 62.614 63.100 -0.824 0.000 0.765 76 P CB 0.511 31.858 31.700 -0.588 0.000 0.823 77 Q N 1.993 121.731 119.800 -0.104 0.000 2.271 77 Q HA 0.399 4.739 4.340 0.000 0.000 0.273 77 Q C -0.899 175.192 176.000 0.152 0.000 1.051 77 Q CA -0.049 55.812 55.803 0.097 0.000 0.901 77 Q CB 0.055 28.911 28.738 0.197 0.000 1.174 77 Q HN 0.549 nan 8.270 nan 0.000 0.385 78 A N 4.421 127.321 122.820 0.134 0.000 2.455 78 A HA 0.401 4.721 4.320 0.000 0.000 0.300 78 A C -1.420 175.991 177.584 -0.289 0.000 1.040 78 A CA -0.735 51.351 52.037 0.081 0.000 0.697 78 A CB 1.716 20.883 19.000 0.278 0.000 1.265 78 A HN 0.809 nan 8.150 nan 0.000 0.407 79 E N 1.190 120.984 120.200 -0.677 0.000 2.175 79 E HA 0.608 4.958 4.350 0.000 0.000 0.278 79 E C -1.523 174.653 176.600 -0.707 0.000 0.969 79 E CA -0.480 55.073 56.400 -1.411 0.000 0.796 79 E CB 0.962 29.758 29.700 -1.506 0.000 1.104 79 E HN 0.681 nan 8.360 nan 0.000 0.395 80 Y N 1.906 121.728 120.300 -0.797 0.000 2.553 80 Y HA 0.612 5.162 4.550 0.000 0.000 0.347 80 Y C -1.965 173.663 175.900 -0.454 0.000 1.019 80 Y CA -1.251 56.517 58.100 -0.553 0.000 1.032 80 Y CB 0.906 39.150 38.460 -0.359 0.000 1.284 80 Y HN 0.325 nan 8.280 nan 0.000 0.466 81 Y N 2.437 122.666 120.300 -0.119 0.000 2.492 81 Y HA 0.657 5.207 4.550 0.000 0.000 0.346 81 Y C -0.877 175.160 175.900 0.228 0.000 0.997 81 Y CA -1.548 56.593 58.100 0.070 0.000 1.025 81 Y CB 2.350 40.791 38.460 -0.032 0.000 1.263 81 Y HN 0.631 nan 8.280 nan 0.000 0.454 82 I N 3.853 124.638 120.570 0.358 0.000 2.464 82 I HA 0.302 4.472 4.170 0.000 0.000 0.277 82 I C -0.985 175.238 176.117 0.177 0.000 1.040 82 I CA -0.777 60.619 61.300 0.161 0.000 1.153 82 I CB 0.995 38.884 38.000 -0.184 0.000 1.274 82 I HN 0.264 nan 8.210 nan 0.000 0.469 83 V N 6.589 126.626 119.914 0.206 0.000 2.405 83 V HA 0.133 4.253 4.120 0.000 0.000 0.264 83 V C 1.155 177.373 176.094 0.207 0.000 1.048 83 V CA -0.190 62.197 62.300 0.144 0.000 0.966 83 V CB 0.709 32.505 31.823 -0.044 0.000 1.015 83 V HN 0.667 nan 8.190 nan 0.000 0.477 84 E N 2.175 122.476 120.200 0.168 0.000 2.122 84 E HA 0.068 4.418 4.350 0.000 0.000 0.190 84 E C 0.274 176.984 176.600 0.184 0.000 0.977 84 E CA 0.679 57.185 56.400 0.177 0.000 0.820 84 E CB 0.429 30.213 29.700 0.140 0.000 0.770 84 E HN 0.767 nan 8.360 nan 0.000 0.462 85 D N -1.617 118.900 120.400 0.194 0.000 2.609 85 D HA 0.315 4.955 4.640 0.000 0.000 0.239 85 D C -1.434 175.143 176.300 0.461 0.000 1.229 85 D CA -0.646 53.509 54.000 0.259 0.000 0.808 85 D CB 1.410 42.314 40.800 0.174 0.000 1.448 85 D HN -0.131 nan 8.370 nan 0.000 0.433 86 Y N -1.431 119.082 120.300 0.355 0.000 2.725 86 Y HA 0.701 5.251 4.550 -0.000 0.000 0.333 86 Y C 0.248 176.339 175.900 0.320 0.000 1.242 86 Y CA -0.791 57.567 58.100 0.429 0.000 1.059 86 Y CB 0.495 39.199 38.460 0.407 0.000 1.306 86 Y HN 0.342 nan 8.280 nan 0.000 0.454 87 G N 0.254 109.245 108.800 0.319 0.000 3.348 87 G HA2 0.193 4.153 3.960 0.000 0.000 0.180 87 G HA3 0.193 4.153 3.960 0.000 0.000 0.180 87 G C -0.612 174.346 174.900 0.098 0.000 1.915 87 G CA 0.182 45.335 45.100 0.087 0.000 0.937 87 G HN 0.666 nan 8.290 nan 0.000 0.564 88 D N -1.290 119.162 120.400 0.087 0.000 2.340 88 D HA 0.215 4.855 4.640 0.000 0.000 0.217 88 D C -0.902 175.540 176.300 0.237 0.000 1.081 88 D CA -0.024 54.047 54.000 0.118 0.000 0.842 88 D CB 0.317 41.145 40.800 0.046 0.000 0.934 88 D HN 0.137 nan 8.370 nan 0.000 0.511 89 Y N 0.997 121.392 120.300 0.160 0.000 2.350 89 Y HA 0.391 4.941 4.550 0.000 0.000 0.338 89 Y C -0.981 175.051 175.900 0.221 0.000 0.961 89 Y CA -1.264 56.940 58.100 0.173 0.000 1.100 89 Y CB 0.878 39.426 38.460 0.148 0.000 1.179 89 Y HN -0.267 nan 8.280 nan 0.000 0.454 90 N N 8.348 126.748 118.700 -0.501 0.000 2.469 90 N HA 0.273 5.013 4.740 0.000 0.000 0.253 90 N C -2.122 172.834 175.510 -0.924 0.000 0.970 90 N CA -2.267 50.414 53.050 -0.614 0.000 0.940 90 N CB 2.105 40.374 38.487 -0.363 0.000 1.128 90 N HN 0.449 nan 8.380 nan 0.000 0.503 91 P HA -0.057 nan 4.420 nan 0.000 0.220 91 P C 1.070 177.949 177.300 -0.701 0.000 1.148 91 P CA 0.824 63.420 63.100 -0.840 0.000 0.803 91 P CB 0.290 31.208 31.700 -1.304 0.000 0.782 92 c N 0.205 118.462 118.600 -0.572 0.000 2.456 92 c HA -0.017 4.553 4.570 0.000 0.000 0.279 92 c C 3.116 177.059 174.090 -0.245 0.000 1.427 92 c CA 1.268 57.392 56.329 -0.342 0.000 1.778 92 c CB -1.762 40.610 42.510 -0.230 0.000 1.842 92 c HN 0.393 nan 8.230 nan 0.000 0.531 93 S N 0.677 116.208 115.700 -0.282 0.000 2.399 93 S HA -0.127 4.343 4.470 0.000 0.000 0.231 93 S C 1.596 176.115 174.600 -0.135 0.000 1.022 93 S CA 2.033 60.121 58.200 -0.186 0.000 0.983 93 S CB -0.361 62.718 63.200 -0.202 0.000 0.803 93 S HN 0.597 nan 8.310 nan 0.000 0.480 94 S N 1.116 116.723 115.700 -0.155 0.000 2.497 94 S HA 0.616 5.086 4.470 0.000 0.000 0.218 94 S C 0.900 175.453 174.600 -0.078 0.000 1.023 94 S CA 0.081 58.234 58.200 -0.078 0.000 0.913 94 S CB 0.127 63.316 63.200 -0.017 0.000 0.800 94 S HN 0.803 nan 8.310 nan 0.000 0.505 95 A N 1.669 124.418 122.820 -0.119 0.000 2.242 95 A HA 0.597 4.917 4.320 0.000 0.000 0.304 95 A C 0.141 177.685 177.584 -0.066 0.000 1.100 95 A CA -0.416 51.567 52.037 -0.090 0.000 0.860 95 A CB -0.059 18.872 19.000 -0.115 0.000 1.168 95 A HN 0.189 nan 8.150 nan 0.000 0.503 96 T N 1.777 116.300 114.554 -0.051 0.000 2.769 96 T HA 0.271 4.621 4.350 0.000 0.000 0.293 96 T C 0.573 175.256 174.700 -0.028 0.000 0.931 96 T CA 0.407 62.485 62.100 -0.038 0.000 1.139 96 T CB 0.141 68.985 68.868 -0.041 0.000 0.881 96 T HN 0.680 nan 8.240 nan 0.000 0.532 97 S N 2.256 117.947 115.700 -0.016 0.000 2.562 97 S HA 0.217 4.687 4.470 0.000 0.000 0.281 97 S C 0.746 175.351 174.600 0.009 0.000 1.333 97 S CA -0.652 57.552 58.200 0.005 0.000 1.052 97 S CB 0.282 63.489 63.200 0.012 0.000 0.884 97 S HN 0.560 nan 8.310 nan 0.000 0.506 98 L N 4.058 125.302 121.223 0.035 0.000 2.840 98 L HA 0.531 4.871 4.340 0.000 0.000 0.249 98 L C 1.059 178.040 176.870 0.186 0.000 1.119 98 L CA 1.367 56.194 54.840 -0.022 0.000 0.930 98 L CB 0.032 42.065 42.059 -0.044 0.000 1.295 98 L HN 1.032 nan 8.230 nan 0.000 0.534 99 G N -1.312 107.615 108.800 0.212 0.000 2.260 99 G HA2 0.139 4.099 3.960 0.000 0.000 0.250 99 G HA3 0.139 4.099 3.960 0.000 0.000 0.250 99 G C -1.035 173.906 174.900 0.067 0.000 1.340 99 G CA -0.200 45.044 45.100 0.238 0.000 1.056 99 G HN -0.103 nan 8.290 nan 0.000 0.471 100 T N -0.667 113.840 114.554 -0.079 0.000 2.933 100 T HA 0.676 5.026 4.350 0.000 0.000 0.305 100 T C -1.206 173.240 174.700 -0.424 0.000 1.092 100 T CA -0.095 61.913 62.100 -0.154 0.000 1.008 100 T CB 2.132 70.992 68.868 -0.014 0.000 1.102 100 T HN 1.503 nan 8.240 nan 0.000 0.469 101 V N 2.808 122.493 119.914 -0.381 0.000 2.823 101 V HA 0.733 4.853 4.120 0.000 0.000 0.312 101 V C -1.842 174.197 176.094 -0.091 0.000 1.072 101 V CA -0.872 61.178 62.300 -0.416 0.000 0.937 101 V CB 1.998 33.408 31.823 -0.688 0.000 1.013 101 V HN 0.890 nan 8.190 nan 0.000 0.430 102 Y N 4.397 124.617 120.300 -0.133 0.000 2.352 102 Y HA 0.765 5.315 4.550 0.000 0.000 0.339 102 Y C -0.085 175.772 175.900 -0.072 0.000 0.992 102 Y CA 0.209 58.296 58.100 -0.023 0.000 1.100 102 Y CB 1.801 40.251 38.460 -0.017 0.000 1.192 102 Y HN 0.705 nan 8.280 nan 0.000 0.458 103 S N 4.209 119.588 115.700 -0.535 0.000 2.556 103 S HA 0.238 4.708 4.470 0.000 0.000 0.280 103 S C -1.557 172.897 174.600 -0.243 0.000 1.141 103 S CA -0.648 57.355 58.200 -0.328 0.000 0.883 103 S CB 0.678 63.623 63.200 -0.424 0.000 1.103 103 S HN 0.888 nan 8.310 nan 0.000 0.453 104 D N 2.413 122.734 120.400 -0.131 0.000 2.702 104 D HA -0.193 4.447 4.640 0.000 0.000 0.233 104 D C 0.882 177.150 176.300 -0.053 0.000 1.164 104 D CA 1.798 55.779 54.000 -0.033 0.000 0.638 104 D CB -1.458 39.370 40.800 0.047 0.000 1.041 104 D HN 1.528 nan 8.370 nan 0.000 0.422 105 G N -1.197 107.506 108.800 -0.163 0.000 2.157 105 G HA2 -0.184 3.776 3.960 0.000 0.000 0.239 105 G HA3 -0.184 3.776 3.960 0.000 0.000 0.239 105 G C 0.127 174.931 174.900 -0.160 0.000 0.982 105 G CA 0.678 45.745 45.100 -0.055 0.000 0.650 105 G HN 1.021 nan 8.290 nan 0.000 0.527 106 S N -1.098 114.308 115.700 -0.490 0.000 2.565 106 S HA 0.753 5.223 4.470 0.000 0.000 0.269 106 S C 0.034 174.387 174.600 -0.411 0.000 1.153 106 S CA 0.824 58.836 58.200 -0.314 0.000 0.835 106 S CB 1.174 64.222 63.200 -0.254 0.000 1.122 106 S HN 1.494 nan 8.310 nan 0.000 0.462 107 T N 1.022 115.527 114.554 -0.082 0.000 2.899 107 T HA 0.677 5.027 4.350 0.000 0.000 0.284 107 T C -1.204 173.477 174.700 -0.033 0.000 1.004 107 T CA -0.156 61.983 62.100 0.066 0.000 1.043 107 T CB 0.492 69.451 68.868 0.151 0.000 1.013 107 T HN 0.477 nan 8.240 nan 0.000 0.518 108 Y N 0.382 120.663 120.300 -0.031 0.000 2.361 108 Y HA 0.370 4.920 4.550 0.000 0.000 0.337 108 Y C 0.421 176.322 175.900 0.002 0.000 0.965 108 Y CA -1.065 57.046 58.100 0.017 0.000 1.091 108 Y CB 1.954 40.470 38.460 0.093 0.000 1.182 108 Y HN 0.680 nan 8.280 nan 0.000 0.450 109 Q N 2.050 121.925 119.800 0.125 0.000 2.337 109 Q HA 0.464 4.804 4.340 0.000 0.000 0.270 109 Q C -0.920 175.167 176.000 0.145 0.000 1.002 109 Q CA -0.335 55.517 55.803 0.082 0.000 0.888 109 Q CB 1.065 29.815 28.738 0.021 0.000 1.222 109 Q HN 0.370 nan 8.270 nan 0.000 0.400 110 V N 2.680 122.679 119.914 0.142 0.000 2.495 110 V HA 0.562 4.682 4.120 0.000 0.000 0.298 110 V C -0.085 176.115 176.094 0.176 0.000 1.031 110 V CA -0.710 61.740 62.300 0.250 0.000 0.871 110 V CB 1.184 33.220 31.823 0.354 0.000 0.988 110 V HN 1.091 nan 8.190 nan 0.000 0.432 111 c N 1.642 120.338 118.600 0.161 0.000 3.323 111 c HA 0.958 5.528 4.570 0.000 0.000 0.324 111 c C -0.312 173.818 174.090 0.067 0.000 1.428 111 c CA -0.616 55.758 56.329 0.075 0.000 1.368 111 c CB 1.480 43.987 42.510 -0.004 0.000 1.731 111 c HN 0.876 nan 8.230 nan 0.000 0.455 112 T N 0.051 114.592 114.554 -0.021 0.000 2.883 112 T HA 0.729 5.079 4.350 0.000 0.000 0.301 112 T C -2.105 172.534 174.700 -0.101 0.000 1.158 112 T CA 0.154 62.154 62.100 -0.166 0.000 1.007 112 T CB 1.900 70.585 68.868 -0.304 0.000 1.186 112 T HN 1.065 nan 8.240 nan 0.000 0.499 113 D N -0.004 120.307 120.400 -0.149 0.000 2.622 113 D HA 0.524 5.164 4.640 0.000 0.000 0.255 113 D C -1.434 174.755 176.300 -0.185 0.000 1.246 113 D CA -0.066 53.872 54.000 -0.103 0.000 0.795 113 D CB 2.507 43.314 40.800 0.012 0.000 1.369 113 D HN 0.477 nan 8.370 nan 0.000 0.425 114 T N 1.941 116.388 114.554 -0.178 0.000 2.812 114 T HA 0.523 4.873 4.350 0.000 0.000 0.282 114 T C -0.461 174.066 174.700 -0.289 0.000 0.990 114 T CA -0.768 61.189 62.100 -0.238 0.000 0.960 114 T CB 1.099 69.864 68.868 -0.171 0.000 0.948 114 T HN 0.079 nan 8.240 nan 0.000 0.438 115 R N 2.790 122.981 120.500 -0.515 0.000 2.295 115 R HA 0.496 4.836 4.340 0.000 0.000 0.324 115 R C 0.047 176.051 176.300 -0.493 0.000 0.968 115 R CA -0.580 55.165 56.100 -0.592 0.000 0.837 115 R CB 1.179 30.830 30.300 -1.081 0.000 1.133 115 R HN 0.788 nan 8.270 nan 0.000 0.450 116 T N 0.049 114.455 114.554 -0.247 0.000 2.824 116 T HA 0.247 4.597 4.350 0.000 0.000 0.280 116 T C 0.205 174.870 174.700 -0.059 0.000 0.995 116 T CA -0.898 61.124 62.100 -0.130 0.000 1.009 116 T CB 0.909 69.728 68.868 -0.083 0.000 0.955 116 T HN 0.542 nan 8.240 nan 0.000 0.452 117 N N 1.722 120.424 118.700 0.004 0.000 2.669 117 N HA -0.159 4.581 4.740 0.000 0.000 0.266 117 N C -0.438 175.115 175.510 0.073 0.000 1.024 117 N CA 0.953 54.032 53.050 0.049 0.000 0.766 117 N CB -0.782 37.721 38.487 0.026 0.000 0.898 117 N HN 0.856 nan 8.380 nan 0.000 0.548 118 E N -0.535 119.756 120.200 0.153 0.000 2.369 118 E HA 0.430 4.780 4.350 0.000 0.000 0.270 118 E C -2.616 174.176 176.600 0.321 0.000 0.909 118 E CA -2.199 54.334 56.400 0.222 0.000 0.775 118 E CB 1.833 31.662 29.700 0.214 0.000 1.270 118 E HN -0.077 nan 8.360 nan 0.000 0.445 119 P HA -0.050 nan 4.420 nan 0.000 0.264 119 P C -0.995 176.333 177.300 0.045 0.000 1.193 119 P CA 0.484 63.658 63.100 0.123 0.000 0.763 119 P CB 0.563 32.329 31.700 0.109 0.000 0.810 120 S N 1.944 117.545 115.700 -0.164 0.000 2.705 120 S HA 0.380 4.850 4.470 0.000 0.000 0.280 120 S C 0.970 175.116 174.600 -0.755 0.000 1.174 120 S CA -0.862 56.970 58.200 -0.613 0.000 0.823 120 S CB 0.406 63.323 63.200 -0.472 0.000 1.162 120 S HN 0.370 nan 8.310 nan 0.000 0.487 121 I N -0.799 118.992 120.570 -1.298 0.000 3.164 121 I HA 0.053 4.223 4.170 0.000 0.000 0.278 121 I C 1.352 177.216 176.117 -0.421 0.000 1.320 121 I CA 1.309 62.111 61.300 -0.830 0.000 1.422 121 I CB -1.217 36.226 38.000 -0.928 0.000 1.066 121 I HN 0.777 nan 8.210 nan 0.000 0.503 122 T N -2.782 111.573 114.554 -0.333 0.000 3.145 122 T HA 0.688 5.038 4.350 0.000 0.000 0.281 122 T C 0.841 175.478 174.700 -0.105 0.000 1.003 122 T CA 0.073 62.073 62.100 -0.167 0.000 0.901 122 T CB 0.840 69.644 68.868 -0.107 0.000 1.112 122 T HN 0.631 nan 8.240 nan 0.000 0.535 123 G N 1.207 109.939 108.800 -0.113 0.000 2.222 123 G HA2 0.004 3.964 3.960 0.000 0.000 0.218 123 G HA3 0.004 3.964 3.960 0.000 0.000 0.218 123 G C -0.388 174.507 174.900 -0.009 0.000 1.450 123 G CA -0.170 44.904 45.100 -0.044 0.000 1.361 123 G HN 0.665 nan 8.290 nan 0.000 0.474 124 T N 1.260 115.830 114.554 0.026 0.000 2.928 124 T HA 0.780 5.130 4.350 0.000 0.000 0.296 124 T C -0.308 174.449 174.700 0.096 0.000 1.000 124 T CA 0.613 62.759 62.100 0.076 0.000 0.989 124 T CB 1.519 70.426 68.868 0.065 0.000 1.005 124 T HN 1.811 nan 8.240 nan 0.000 0.442 125 S N 1.671 117.477 115.700 0.177 0.000 2.655 125 S HA 0.633 5.103 4.470 0.000 0.000 0.266 125 S C -1.115 173.651 174.600 0.278 0.000 1.149 125 S CA -0.980 57.336 58.200 0.194 0.000 0.818 125 S CB 1.322 64.628 63.200 0.177 0.000 1.130 125 S HN 0.448 nan 8.310 nan 0.000 0.476 126 T N 2.226 116.897 114.554 0.194 0.000 2.795 126 T HA 0.744 5.094 4.350 0.000 0.000 0.282 126 T C -0.841 173.980 174.700 0.202 0.000 0.980 126 T CA -0.284 61.863 62.100 0.079 0.000 1.012 126 T CB -0.254 68.625 68.868 0.017 0.000 0.936 126 T HN 0.683 nan 8.240 nan 0.000 0.457 127 F N -0.742 119.231 119.950 0.038 0.000 2.686 127 F HA 0.746 5.273 4.527 -0.000 0.000 0.311 127 F C -0.492 175.275 175.800 -0.056 0.000 1.128 127 F CA -1.260 56.757 58.000 0.028 0.000 0.946 127 F CB 0.700 39.784 39.000 0.140 0.000 1.336 127 F HN 0.276 nan 8.300 nan 0.000 0.457 128 T N 1.175 115.769 114.554 0.066 0.000 2.907 128 T HA 0.469 4.819 4.350 0.000 0.000 0.284 128 T C -0.825 173.777 174.700 -0.162 0.000 1.004 128 T CA -0.646 61.364 62.100 -0.150 0.000 1.063 128 T CB 1.430 70.183 68.868 -0.193 0.000 0.992 128 T HN 0.588 nan 8.240 nan 0.000 0.483 129 Q N 1.150 120.734 119.800 -0.359 0.000 2.312 129 Q HA 0.480 4.820 4.340 0.000 0.000 0.263 129 Q C -1.495 174.046 176.000 -0.764 0.000 0.995 129 Q CA -0.724 54.815 55.803 -0.439 0.000 0.853 129 Q CB 1.946 30.492 28.738 -0.319 0.000 1.300 129 Q HN 0.631 nan 8.270 nan 0.000 0.448 130 Y N 1.219 121.131 120.300 -0.648 0.000 2.376 130 Y HA 0.520 5.070 4.550 -0.000 0.000 0.340 130 Y C -0.858 174.501 175.900 -0.902 0.000 0.965 130 Y CA -0.638 56.948 58.100 -0.856 0.000 1.078 130 Y CB 1.224 38.768 38.460 -1.527 0.000 1.193 130 Y HN 0.478 nan 8.280 nan 0.000 0.452 131 F N 0.645 120.432 119.950 -0.271 0.000 2.556 131 F HA 0.562 5.089 4.527 0.000 0.000 0.314 131 F C -0.166 175.724 175.800 0.150 0.000 1.106 131 F CA -0.839 57.122 58.000 -0.065 0.000 0.911 131 F CB 2.233 41.144 39.000 -0.148 0.000 1.190 131 F HN 0.207 nan 8.300 nan 0.000 0.448 132 S N 2.100 118.113 115.700 0.521 0.000 2.530 132 S HA 0.635 5.105 4.470 0.000 0.000 0.322 132 S C -0.844 174.017 174.600 0.434 0.000 1.085 132 S CA -0.638 57.874 58.200 0.521 0.000 1.096 132 S CB 1.329 64.825 63.200 0.493 0.000 0.988 132 S HN 0.320 nan 8.310 nan 0.000 0.466 133 V N 4.556 124.653 119.914 0.305 0.000 2.357 133 V HA 0.422 4.542 4.120 0.000 0.000 0.284 133 V C 0.500 176.623 176.094 0.049 0.000 1.018 133 V CA -0.883 61.479 62.300 0.103 0.000 0.841 133 V CB 1.231 32.957 31.823 -0.162 0.000 0.991 133 V HN 0.750 nan 8.190 nan 0.000 0.437 134 R N 3.133 123.571 120.500 -0.103 0.000 2.449 134 R HA 0.104 4.444 4.340 0.000 0.000 0.296 134 R C 0.986 177.160 176.300 -0.211 0.000 1.047 134 R CA 0.090 55.837 56.100 -0.588 0.000 1.018 134 R CB 0.574 30.569 30.300 -0.509 0.000 0.962 134 R HN 0.800 nan 8.270 nan 0.000 0.428 135 E N 1.169 121.223 120.200 -0.244 0.000 2.112 135 E HA -0.040 4.310 4.350 0.000 0.000 0.190 135 E C -0.218 176.350 176.600 -0.054 0.000 0.979 135 E CA 0.884 57.238 56.400 -0.076 0.000 0.814 135 E CB 0.326 29.992 29.700 -0.056 0.000 0.762 135 E HN 0.464 nan 8.360 nan 0.000 0.460 136 S N 2.001 117.643 115.700 -0.096 0.000 2.567 136 S HA 0.112 4.582 4.470 0.000 0.000 0.262 136 S C -0.064 174.508 174.600 -0.046 0.000 1.237 136 S CA -0.576 57.595 58.200 -0.049 0.000 1.093 136 S CB 0.721 63.899 63.200 -0.037 0.000 1.095 136 S HN 0.210 nan 8.310 nan 0.000 0.489 137 T N 1.947 116.495 114.554 -0.010 0.000 2.937 137 T HA 0.431 4.781 4.350 0.000 0.000 0.316 137 T C 0.122 174.849 174.700 0.046 0.000 1.079 137 T CA -0.516 61.602 62.100 0.031 0.000 1.131 137 T CB 0.332 69.220 68.868 0.034 0.000 1.000 137 T HN 0.673 nan 8.240 nan 0.000 0.549 138 R N 0.506 121.061 120.500 0.091 0.000 2.817 138 R HA 0.706 5.046 4.340 0.000 0.000 0.268 138 R C 0.329 176.734 176.300 0.175 0.000 1.027 138 R CA -0.723 55.440 56.100 0.106 0.000 0.928 138 R CB 0.670 31.020 30.300 0.084 0.000 1.228 138 R HN 0.649 nan 8.270 nan 0.000 0.469 139 T N -3.340 111.311 114.554 0.162 0.000 3.170 139 T HA 0.301 4.651 4.350 0.000 0.000 0.288 139 T C -0.138 174.647 174.700 0.142 0.000 0.992 139 T CA 0.099 62.341 62.100 0.236 0.000 0.909 139 T CB -0.183 68.809 68.868 0.208 0.000 1.133 139 T HN 0.680 nan 8.240 nan 0.000 0.530 140 S N -0.973 114.674 115.700 -0.088 0.000 2.550 140 S HA 0.904 5.374 4.470 0.000 0.000 0.270 140 S C -0.191 174.117 174.600 -0.487 0.000 1.145 140 S CA -0.321 57.584 58.200 -0.492 0.000 0.852 140 S CB 1.751 64.803 63.200 -0.246 0.000 1.119 140 S HN 1.316 nan 8.310 nan 0.000 0.465 141 G N 0.468 108.858 108.800 -0.683 0.000 2.350 141 G HA2 0.408 4.368 3.960 0.000 0.000 0.282 141 G HA3 0.408 4.368 3.960 0.000 0.000 0.282 141 G C -1.308 173.476 174.900 -0.194 0.000 1.314 141 G CA -0.271 44.652 45.100 -0.296 0.000 0.915 141 G HN 1.047 nan 8.290 nan 0.000 0.499 142 T N -0.047 114.501 114.554 -0.009 0.000 2.856 142 T HA 0.619 4.969 4.350 0.000 0.000 0.283 142 T C -0.497 174.273 174.700 0.116 0.000 1.008 142 T CA -0.389 61.750 62.100 0.066 0.000 0.997 142 T CB 1.888 70.770 68.868 0.023 0.000 0.992 142 T HN 0.845 nan 8.240 nan 0.000 0.454 143 V N 3.326 123.318 119.914 0.129 0.000 2.350 143 V HA 0.291 4.411 4.120 0.000 0.000 0.285 143 V C 0.365 176.438 176.094 -0.035 0.000 1.014 143 V CA -0.748 61.595 62.300 0.071 0.000 0.831 143 V CB 1.389 33.251 31.823 0.064 0.000 1.000 143 V HN 1.004 nan 8.190 nan 0.000 0.433 144 T N 4.953 119.469 114.554 -0.062 0.000 3.176 144 T HA 0.104 4.454 4.350 0.000 0.000 0.301 144 T C 1.463 176.040 174.700 -0.206 0.000 1.115 144 T CA -0.080 61.941 62.100 -0.132 0.000 1.027 144 T CB 0.750 69.546 68.868 -0.119 0.000 1.063 144 T HN 0.410 nan 8.240 nan 0.000 0.669 145 V N 2.515 122.238 119.914 -0.318 0.000 2.380 145 V HA -0.271 3.849 4.120 0.000 0.000 0.251 145 V C 2.738 178.369 176.094 -0.772 0.000 1.063 145 V CA 2.263 64.192 62.300 -0.618 0.000 1.055 145 V CB -0.965 30.406 31.823 -0.755 0.000 0.657 145 V HN 0.919 nan 8.190 nan 0.000 0.455 146 A N 0.258 122.774 122.820 -0.507 0.000 1.940 146 A HA -0.305 4.015 4.320 0.000 0.000 0.219 146 A C 2.030 179.431 177.584 -0.305 0.000 1.176 146 A CA 2.377 54.211 52.037 -0.339 0.000 0.631 146 A CB -0.878 18.006 19.000 -0.194 0.000 0.814 146 A HN 0.728 nan 8.150 nan 0.000 0.446 147 N N -1.403 117.085 118.700 -0.352 0.000 2.244 147 N HA -0.140 4.600 4.740 0.000 0.000 0.183 147 N C 1.638 176.797 175.510 -0.585 0.000 1.016 147 N CA 1.067 53.874 53.050 -0.405 0.000 0.866 147 N CB -0.235 37.983 38.487 -0.449 0.000 0.980 147 N HN 0.620 nan 8.380 nan 0.000 0.430 148 H N -0.228 118.444 119.070 -0.663 0.000 2.372 148 H HA -0.009 4.547 4.556 0.000 0.000 0.301 148 H C 1.580 176.164 175.328 -1.240 0.000 1.065 148 H CA 0.810 56.210 56.048 -1.080 0.000 1.364 148 H CB -0.141 28.837 29.762 -1.306 0.000 1.406 148 H HN 0.204 nan 8.280 nan 0.000 0.521 149 F N 1.716 121.119 119.950 -0.912 0.000 2.134 149 F HA -0.126 4.401 4.527 0.000 0.000 0.299 149 F C 2.111 177.733 175.800 -0.297 0.000 1.097 149 F CA 0.731 58.377 58.000 -0.590 0.000 1.264 149 F CB -1.045 37.843 39.000 -0.186 0.000 1.001 149 F HN 0.195 nan 8.300 nan 0.000 0.479 150 N N -0.916 117.731 118.700 -0.088 0.000 2.270 150 N HA -0.180 4.560 4.740 0.000 0.000 0.181 150 N C 1.817 177.119 175.510 -0.345 0.000 1.016 150 N CA 0.737 53.698 53.050 -0.147 0.000 0.870 150 N CB -0.336 38.087 38.487 -0.106 0.000 0.979 150 N HN 0.106 nan 8.380 nan 0.000 0.431 151 F N 0.842 120.548 119.950 -0.406 0.000 2.128 151 F HA -0.111 4.416 4.527 0.000 0.000 0.295 151 F C 1.498 177.240 175.800 -0.097 0.000 1.100 151 F CA 1.164 58.973 58.000 -0.319 0.000 1.260 151 F CB -0.137 38.761 39.000 -0.169 0.000 1.009 151 F HN 0.086 nan 8.300 nan 0.000 0.476 152 W N 0.622 121.873 121.300 -0.083 0.000 2.374 152 W HA -0.009 4.651 4.660 -0.000 0.000 0.288 152 W C 2.570 178.963 176.519 -0.211 0.000 1.218 152 W CA 1.023 58.250 57.345 -0.195 0.000 1.245 152 W CB -1.893 27.164 29.460 -0.672 0.000 1.126 152 W HN 0.174 nan 8.180 nan 0.000 0.545 153 A N -0.126 122.702 122.820 0.014 0.000 2.070 153 A HA -0.203 4.117 4.320 0.000 0.000 0.220 153 A C 1.654 179.185 177.584 -0.087 0.000 1.159 153 A CA 1.545 53.581 52.037 -0.002 0.000 0.656 153 A CB -0.986 17.998 19.000 -0.026 0.000 0.800 153 A HN 0.279 nan 8.150 nan 0.000 0.453 154 H N -0.794 118.153 119.070 -0.205 0.000 2.521 154 H HA -0.020 4.536 4.556 -0.000 0.000 0.286 154 H C 0.506 175.506 175.328 -0.546 0.000 1.034 154 H CA 1.174 56.956 56.048 -0.442 0.000 1.278 154 H CB -0.050 29.241 29.762 -0.785 0.000 1.386 154 H HN 0.652 nan 8.280 nan 0.000 0.567 155 H N -1.210 117.901 119.070 0.067 0.000 2.475 155 H HA 0.308 4.864 4.556 -0.000 0.000 0.276 155 H C 1.139 176.577 175.328 0.183 0.000 1.126 155 H CA 0.479 56.599 56.048 0.119 0.000 1.023 155 H CB 0.745 30.602 29.762 0.159 0.000 1.669 155 H HN 0.485 nan 8.280 nan 0.000 0.573 156 G N 1.192 110.091 108.800 0.166 0.000 2.194 156 G HA2 -0.280 3.680 3.960 0.000 0.000 0.236 156 G HA3 -0.280 3.680 3.960 0.000 0.000 0.236 156 G C 0.085 175.047 174.900 0.103 0.000 0.987 156 G CA -0.181 45.001 45.100 0.136 0.000 0.635 156 G HN 0.354 nan 8.290 nan 0.000 0.520 157 F N 2.931 122.767 119.950 -0.189 0.000 2.578 157 F HA 0.494 5.021 4.527 0.000 0.000 0.381 157 F C 1.534 177.172 175.800 -0.269 0.000 1.069 157 F CA 0.780 58.534 58.000 -0.409 0.000 1.231 157 F CB 1.001 39.583 39.000 -0.696 0.000 1.086 157 F HN 0.072 nan 8.300 nan 0.000 0.564 158 G N 3.803 112.127 108.800 -0.793 0.000 2.450 158 G HA2 -0.359 3.601 3.960 0.000 0.000 0.220 158 G HA3 -0.359 3.601 3.960 0.000 0.000 0.220 158 G C 0.971 175.422 174.900 -0.747 0.000 1.130 158 G CA 0.796 45.489 45.100 -0.678 0.000 0.760 158 G HN 0.884 nan 8.290 nan 0.000 0.557 159 N N -0.718 117.259 118.700 -1.205 0.000 2.696 159 N HA -0.216 4.524 4.740 0.000 0.000 0.249 159 N C 0.050 175.187 175.510 -0.622 0.000 1.090 159 N CA 1.231 53.878 53.050 -0.671 0.000 0.716 159 N CB -1.242 37.161 38.487 -0.140 0.000 1.020 159 N HN 0.820 nan 8.380 nan 0.000 0.548 160 S N -2.974 112.077 115.700 -1.083 0.000 2.636 160 S HA 0.434 4.904 4.470 0.000 0.000 0.266 160 S C -0.704 173.286 174.600 -1.018 0.000 1.147 160 S CA -0.234 57.411 58.200 -0.924 0.000 0.815 160 S CB 1.437 64.397 63.200 -0.400 0.000 1.119 160 S HN 0.162 nan 8.310 nan 0.000 0.470 161 D N -0.153 119.889 120.400 -0.598 0.000 2.746 161 D HA -0.141 4.499 4.640 0.000 0.000 0.241 161 D C -1.133 174.963 176.300 -0.339 0.000 1.140 161 D CA 0.602 54.398 54.000 -0.341 0.000 0.707 161 D CB -1.655 39.006 40.800 -0.232 0.000 1.034 161 D HN 0.451 nan 8.370 nan 0.000 0.423 162 F N 1.005 120.926 119.950 -0.048 0.000 2.412 162 F HA 0.342 4.869 4.527 -0.000 0.000 0.348 162 F C 1.685 177.485 175.800 -0.001 0.000 1.102 162 F CA -0.439 57.555 58.000 -0.010 0.000 1.196 162 F CB 0.639 39.670 39.000 0.051 0.000 1.144 162 F HN 0.024 nan 8.300 nan 0.000 0.541 163 N N 1.210 120.018 118.700 0.179 0.000 2.718 163 N HA 0.138 4.878 4.740 0.000 0.000 0.298 163 N C -0.694 174.843 175.510 0.044 0.000 1.369 163 N CA -0.345 52.734 53.050 0.048 0.000 0.839 163 N CB 0.150 38.590 38.487 -0.079 0.000 1.108 163 N HN 0.446 nan 8.380 nan 0.000 0.489 164 Y N 0.249 120.502 120.300 -0.078 0.000 2.299 164 Y HA 0.387 4.937 4.550 0.000 0.000 0.335 164 Y C 0.078 175.982 175.900 0.008 0.000 1.287 164 Y CA -0.659 57.354 58.100 -0.145 0.000 1.424 164 Y CB 0.211 38.308 38.460 -0.604 0.000 1.326 164 Y HN 0.338 nan 8.280 nan 0.000 0.567 165 Q N 2.258 122.264 119.800 0.344 0.000 2.289 165 Q HA 0.666 5.006 4.340 0.000 0.000 0.270 165 Q C -2.020 174.263 176.000 0.471 0.000 1.038 165 Q CA -0.976 55.033 55.803 0.343 0.000 0.812 165 Q CB 2.420 31.392 28.738 0.390 0.000 1.300 165 Q HN 0.952 nan 8.270 nan 0.000 0.427 166 V N -0.044 120.098 119.914 0.380 0.000 3.130 166 V HA 0.716 4.836 4.120 0.000 0.000 0.310 166 V C -0.859 175.385 176.094 0.250 0.000 1.158 166 V CA -0.925 61.529 62.300 0.258 0.000 1.029 166 V CB 1.885 33.848 31.823 0.233 0.000 1.057 166 V HN 0.510 nan 8.190 nan 0.000 0.436 167 V N 2.142 122.172 119.914 0.193 0.000 2.406 167 V HA 0.823 4.943 4.120 0.000 0.000 0.272 167 V C 0.635 176.873 176.094 0.241 0.000 1.043 167 V CA 0.662 63.090 62.300 0.214 0.000 0.915 167 V CB 0.667 32.632 31.823 0.237 0.000 0.988 167 V HN 1.436 nan 8.190 nan 0.000 0.466 168 A N 4.859 127.805 122.820 0.209 0.000 2.469 168 A HA 0.928 5.248 4.320 0.000 0.000 0.299 168 A C -1.115 176.598 177.584 0.215 0.000 1.098 168 A CA -0.619 51.503 52.037 0.142 0.000 0.737 168 A CB 2.136 21.157 19.000 0.034 0.000 1.312 168 A HN 0.567 nan 8.150 nan 0.000 0.414 169 V N 1.125 121.166 119.914 0.212 0.000 2.487 169 V HA 0.566 4.686 4.120 0.000 0.000 0.298 169 V C -0.216 175.909 176.094 0.052 0.000 1.028 169 V CA -0.372 62.067 62.300 0.231 0.000 0.860 169 V CB 1.460 33.539 31.823 0.427 0.000 0.991 169 V HN 0.996 nan 8.190 nan 0.000 0.427 170 E N 3.305 123.448 120.200 -0.095 0.000 2.288 170 E HA 0.864 5.214 4.350 0.000 0.000 0.268 170 E C -1.010 175.135 176.600 -0.757 0.000 0.885 170 E CA -0.607 55.556 56.400 -0.396 0.000 0.767 170 E CB 2.307 32.002 29.700 -0.009 0.000 1.220 170 E HN 0.918 nan 8.360 nan 0.000 0.427 171 A N 3.243 125.296 122.820 -1.278 0.000 2.589 171 A HA 0.489 4.809 4.320 0.000 0.000 0.296 171 A C -1.542 175.687 177.584 -0.592 0.000 1.062 171 A CA -0.611 50.794 52.037 -1.053 0.000 0.686 171 A CB 0.369 18.537 19.000 -1.387 0.000 1.282 171 A HN 0.882 nan 8.150 nan 0.000 0.404 172 W N 1.058 122.104 121.300 -0.424 0.000 2.055 172 W HA 0.561 5.221 4.660 -0.000 0.000 0.293 172 W C 0.095 176.548 176.519 -0.110 0.000 0.886 172 W CA 0.185 57.385 57.345 -0.241 0.000 1.384 172 W CB -0.117 29.213 29.460 -0.216 0.000 1.068 172 W HN 1.307 nan 8.180 nan 0.000 0.513 173 S N 0.004 115.544 115.700 -0.267 0.000 2.595 173 S HA 0.753 5.223 4.470 0.000 0.000 0.270 173 S C 0.083 174.658 174.600 -0.041 0.000 1.145 173 S CA -0.148 57.987 58.200 -0.108 0.000 0.825 173 S CB 0.976 64.092 63.200 -0.141 0.000 1.107 173 S HN 1.551 nan 8.310 nan 0.000 0.461 174 G N 0.525 109.353 108.800 0.045 0.000 2.741 174 G HA2 0.427 4.387 3.960 0.000 0.000 0.222 174 G HA3 0.427 4.387 3.960 0.000 0.000 0.222 174 G C -0.098 174.923 174.900 0.201 0.000 1.364 174 G CA -0.175 44.969 45.100 0.074 0.000 0.866 174 G HN 2.203 nan 8.290 nan 0.000 0.555 175 A N -1.263 121.580 122.820 0.039 0.000 2.479 175 A HA 1.257 5.577 4.320 0.000 0.000 0.296 175 A C 0.613 177.782 177.584 -0.691 0.000 1.121 175 A CA 0.706 52.610 52.037 -0.222 0.000 0.743 175 A CB 1.602 20.509 19.000 -0.156 0.000 1.323 175 A HN 2.889 nan 8.150 nan 0.000 0.415 176 G N -0.950 106.984 108.800 -1.443 0.000 2.325 176 G HA2 0.672 4.632 3.960 0.000 0.000 0.295 176 G HA3 0.672 4.632 3.960 0.000 0.000 0.295 176 G C -0.811 173.161 174.900 -1.545 0.000 1.274 176 G CA 0.396 44.648 45.100 -1.414 0.000 0.857 176 G HN 2.087 nan 8.290 nan 0.000 0.499 177 S N -1.633 113.413 115.700 -1.090 0.000 2.596 177 S HA 0.984 5.454 4.470 0.000 0.000 0.270 177 S C -0.613 173.858 174.600 -0.216 0.000 1.155 177 S CA 0.036 57.877 58.200 -0.599 0.000 0.827 177 S CB 1.623 64.642 63.200 -0.301 0.000 1.130 177 S HN 2.553 nan 8.310 nan 0.000 0.467 178 A N 0.372 123.151 122.820 -0.069 0.000 2.574 178 A HA 0.895 5.215 4.320 0.000 0.000 0.297 178 A C -0.830 176.728 177.584 -0.044 0.000 1.062 178 A CA -0.569 51.557 52.037 0.148 0.000 0.686 178 A CB 1.673 20.976 19.000 0.505 0.000 1.285 178 A HN 1.475 nan 8.150 nan 0.000 0.403 179 S N 0.792 116.474 115.700 -0.029 0.000 2.720 179 S HA 0.621 5.091 4.470 0.000 0.000 0.278 179 S C -1.398 173.113 174.600 -0.147 0.000 1.172 179 S CA -0.319 57.825 58.200 -0.094 0.000 1.019 179 S CB 0.908 64.105 63.200 -0.005 0.000 1.049 179 S HN 1.198 nan 8.310 nan 0.000 0.483 180 V N 3.919 123.597 119.914 -0.393 0.000 2.680 180 V HA 0.701 4.821 4.120 0.000 0.000 0.309 180 V C -0.146 175.824 176.094 -0.205 0.000 1.052 180 V CA -0.595 61.488 62.300 -0.361 0.000 0.908 180 V CB 2.305 33.682 31.823 -0.743 0.000 1.001 180 V HN 0.854 nan 8.190 nan 0.000 0.431 181 T N 4.867 119.413 114.554 -0.013 0.000 2.848 181 T HA 0.664 5.014 4.350 0.000 0.000 0.285 181 T C -0.543 174.245 174.700 0.146 0.000 0.995 181 T CA -0.198 61.940 62.100 0.063 0.000 0.970 181 T CB 1.270 70.172 68.868 0.057 0.000 0.976 181 T HN 0.399 nan 8.240 nan 0.000 0.441 182 I N 2.660 123.338 120.570 0.180 0.000 2.339 182 I HA 0.372 4.542 4.170 0.000 0.000 0.290 182 I C 0.519 176.758 176.117 0.204 0.000 0.994 182 I CA -0.421 61.023 61.300 0.241 0.000 1.191 182 I CB 1.557 39.715 38.000 0.265 0.000 1.343 182 I HN 0.567 nan 8.210 nan 0.000 0.458 183 S N 0.000 115.816 115.700 0.194 0.000 2.498 183 S HA 0.000 4.470 4.470 0.000 0.000 0.327 183 S CA 0.000 58.288 58.200 0.146 0.000 1.107 183 S CB 0.000 63.259 63.200 0.098 0.000 0.593 183 S HN 0.000 nan 8.310 nan 0.000 0.517